ZINC00000806 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.8403 0.8696 -3.7448 C 0 0 0 0 0 0 -1.8342 -0.2533 -5.7291 C 0 0 0 0 0 0 -0.7941 -1.3710 -5.8379 C 0 0 0 0 0 0 -0.6697 -1.8511 -4.3949 C 0 0 2 0 0 0 -1.5315 -2.4838 -4.1706 H 0 0 0 0 0 0 -0.8064 -0.5518 -3.5844 C 0 0 0 0 0 0 0.6075 -2.6472 -4.0798 C 0 0 0 0 0 0 0.5876 -2.8693 -2.6850 O 0 0 0 0 0 0 1.7267 -2.8398 -1.9620 C 0 0 0 0 0 0 2.8520 -2.8634 -2.4586 O 0 0 0 0 0 0 1.4294 -2.7462 -0.4343 C 0 0 0 0 0 0 0.6097 -1.4547 -0.2049 C 0 0 0 0 0 0 1.1812 -0.1836 -0.4644 C 0 0 0 0 0 0 0.4380 0.9985 -0.2792 C 0 0 0 0 0 0 -0.8932 0.9304 0.1700 C 0 0 0 0 0 0 -1.4767 -0.3215 0.4365 C 0 0 0 0 0 0 -0.7318 -1.5029 0.2520 C 0 0 0 0 0 0 2.6668 -2.7379 0.4975 C 0 0 0 0 0 0 3.8793 -2.0754 0.1701 C 0 0 0 0 0 0 4.9731 -2.0765 1.0573 C 0 0 0 0 0 0 4.8741 -2.7264 2.2995 C 0 0 0 0 0 0 3.6752 -3.3670 2.6559 C 0 0 0 0 0 0 2.5833 -3.3664 1.7667 C 0 0 0 0 0 0 0.6437 -3.8954 -0.1562 O 0 0 0 0 0 0 -2.6000 1.3767 -2.8085 H 0 0 0 0 0 0 -3.3710 1.5797 -4.3810 H 0 0 0 0 0 0 -3.5184 0.0453 -3.5157 H 0 0 0 0 0 0 -2.8340 -0.6916 -5.7685 H 0 0 0 0 0 0 -1.7599 0.4661 -6.5466 H 0 0 0 0 0 0 0.1580 -0.9709 -6.1921 H 0 0 0 0 0 0 -1.0966 -2.1647 -6.5235 H 0 0 0 0 0 0 -1.2475 -0.7424 -2.6037 H 0 0 0 0 0 0 0.1734 -0.1036 -3.4093 H 0 0 0 0 0 0 1.4896 -2.0809 -4.3844 H 0 0 0 0 0 0 0.6243 -3.6005 -4.6094 H 0 0 0 0 0 0 2.2070 -0.1049 -0.7933 H 0 0 0 0 0 0 0.9010 1.9600 -0.4532 H 0 0 0 0 0 0 -1.4554 1.8374 0.3434 H 0 0 0 0 0 0 -2.4899 -0.3791 0.8096 H 0 0 0 0 0 0 -1.2011 -2.4498 0.4802 H 0 0 0 0 0 0 3.9987 -1.5524 -0.7657 H 0 0 0 0 0 0 5.8911 -1.5748 0.7860 H 0 0 0 0 0 0 5.7126 -2.7259 2.9817 H 0 0 0 0 0 0 3.5899 -3.8546 3.6168 H 0 0 0 0 0 0 1.6689 -3.8475 2.0836 H 0 0 0 0 0 0 1.2109 -4.6413 -0.2846 H 0 0 0 0 0 0 -1.6073 0.3852 -4.4089 N 0 3 2 0 0 0 -1.0199 1.1940 -4.5659 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC00000806 > 4_R_7_6_3_5 > 47_R_6_2_1_48 > 83.8379 > 0.000119996 > 1 > 4_R_7_6_3_5 > 47_R_6_2_1_48 > 4_R_7_6_3_5 > 47_R_6_2_1_48 > ZINC00000806-0 $$$$ ZINC00005164 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -5.4780 9.1712 -0.1924 C 0 0 0 0 0 0 -4.7487 7.9055 1.8179 C 0 0 0 0 0 0 -3.5762 7.1248 1.1795 C 0 0 0 0 0 0 -2.2402 7.8930 1.2697 C 0 0 0 0 0 0 -1.0699 7.0524 0.7314 C 0 0 0 0 0 0 -0.9821 5.7714 1.4467 N 0 0 0 0 0 0 -2.2033 4.9603 1.3091 C 0 0 0 0 0 0 -3.4241 5.7384 1.8389 C 0 0 0 0 0 0 0.0412 5.5117 2.3022 C 0 0 0 0 0 0 0.8253 6.3858 2.6694 O 0 0 0 0 0 0 0.2139 4.1113 2.8219 C 0 0 0 0 0 0 0.3985 3.8971 4.2054 C 0 0 0 0 0 0 0.5892 2.5941 4.7060 C 0 0 0 0 0 0 0.6133 1.4973 3.8236 C 0 0 0 0 0 0 0.4583 1.7042 2.4396 C 0 0 0 0 0 0 0.2683 3.0073 1.9389 C 0 0 0 0 0 0 -5.7782 10.1463 2.0880 C 0 0 0 0 0 0 -7.2833 9.8099 2.2584 C 0 0 0 0 0 0 -7.8583 11.1491 2.6278 C 0 0 0 0 0 0 -9.1319 11.4058 3.1646 C 0 0 0 0 0 0 -9.4805 12.7461 3.4403 C 0 0 0 0 0 0 -8.5680 13.7958 3.1798 C 0 0 0 0 0 0 -7.2926 13.5218 2.6394 C 0 0 0 0 0 0 -6.9599 12.1825 2.3712 C 0 0 0 0 0 0 -5.6685 11.6663 1.7993 C 0 0 0 0 0 0 -6.3817 8.5646 -0.2663 H 0 0 0 0 0 0 -5.7067 10.1548 -0.6019 H 0 0 0 0 0 0 -4.7321 8.7304 -0.8540 H 0 0 0 0 0 0 -5.6676 7.3183 1.7597 H 0 0 0 0 0 0 -4.5339 8.0180 2.8826 H 0 0 0 0 0 0 -3.7920 6.9408 0.1262 H 0 0 0 0 0 0 -2.0278 8.1631 2.3064 H 0 0 0 0 0 0 -2.2827 8.8258 0.7073 H 0 0 0 0 0 0 -0.1416 7.6250 0.7916 H 0 0 0 0 0 0 -1.2091 6.8452 -0.3305 H 0 0 0 0 0 0 -2.3388 4.7064 0.2569 H 0 0 0 0 0 0 -2.1532 4.0096 1.8393 H 0 0 0 0 0 0 -3.3212 5.8490 2.9203 H 0 0 0 0 0 0 -4.3250 5.1428 1.6811 H 0 0 0 0 0 0 0.4004 4.7370 4.8862 H 0 0 0 0 0 0 0.7284 2.4364 5.7662 H 0 0 0 0 0 0 0.7670 0.4986 4.2074 H 0 0 0 0 0 0 0.4973 0.8626 1.7625 H 0 0 0 0 0 0 0.1705 3.1560 0.8731 H 0 0 0 0 0 0 -5.3605 10.0612 3.0941 H 0 0 0 0 0 0 -7.7639 9.4790 1.3381 H 0 0 0 0 0 0 -7.4656 9.0687 3.0380 H 0 0 0 0 0 0 -9.8323 10.6069 3.3642 H 0 0 0 0 0 0 -10.4531 12.9742 3.8539 H 0 0 0 0 0 0 -8.8516 14.8164 3.3967 H 0 0 0 0 0 0 -6.5986 14.3267 2.4413 H 0 0 0 0 0 0 -4.8079 12.1274 2.2869 H 0 0 0 0 0 0 -5.6424 11.9155 0.7391 H 0 0 0 0 0 0 -4.9777 9.2458 1.2075 N 0 3 2 0 0 0 -4.0640 9.6769 1.1637 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 54 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00005164 > 54_R_17_2_1_55 > 88.3506 > 6.65272e-05 > 1 > 54_R_17_2_1_55 > 54_R_17_2_1_55 > ZINC00005164-1 $$$$ ZINC00005416 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.3494 1.3933 2.5609 C 0 0 0 0 0 0 -1.8827 0.7127 1.7884 C 0 0 0 0 0 0 -2.7331 1.8073 2.4019 C 0 0 0 0 0 0 -2.9116 1.8761 3.8011 C 0 0 0 0 0 0 -3.6883 2.9071 4.3636 C 0 0 0 0 0 0 -4.2921 3.8689 3.5321 C 0 0 0 0 0 0 -4.1247 3.7983 2.1364 C 0 0 0 0 0 0 -3.3484 2.7690 1.5702 C 0 0 0 0 0 0 0.0311 0.5442 0.2035 C 0 0 0 0 0 0 -0.6804 0.9790 -1.1021 C 0 0 0 0 0 0 -0.0872 0.2720 -2.3282 C 0 0 0 0 0 0 1.3478 0.5242 -2.4211 N 0 0 0 0 0 0 2.0962 0.0910 -1.2441 C 0 0 0 0 0 0 1.5547 0.7722 0.0226 C 0 0 0 0 0 0 1.9410 0.9876 -3.5496 C 0 0 0 0 0 0 3.1976 0.4890 -3.9657 C 0 0 0 0 0 0 3.8117 0.9731 -5.1378 C 0 0 0 0 0 0 3.1782 1.9654 -5.9113 C 0 0 0 0 0 0 1.9264 2.4686 -5.5061 C 0 0 0 0 0 0 1.3128 1.9821 -4.3347 C 0 0 0 0 0 0 3.8123 2.4677 -7.1205 C 0 0 0 0 0 0 4.3159 2.8675 -8.0809 N 0 0 0 0 0 0 1.2253 1.9994 2.3273 H 0 0 0 0 0 0 -0.1475 1.8983 3.3899 H 0 0 0 0 0 0 0.6873 0.4198 2.9202 H 0 0 0 0 0 0 -2.4368 0.3102 0.9406 H 0 0 0 0 0 0 -1.7654 -0.1214 2.4833 H 0 0 0 0 0 0 -2.4647 1.1429 4.4583 H 0 0 0 0 0 0 -3.8299 2.9603 5.4347 H 0 0 0 0 0 0 -4.8934 4.6568 3.9656 H 0 0 0 0 0 0 -4.6021 4.5337 1.5028 H 0 0 0 0 0 0 -3.2455 2.7278 0.4948 H 0 0 0 0 0 0 -0.1166 -0.5290 0.3430 H 0 0 0 0 0 0 -1.7485 0.7659 -1.0777 H 0 0 0 0 0 0 -0.5874 2.0575 -1.2422 H 0 0 0 0 0 0 -0.6100 0.5820 -3.2340 H 0 0 0 0 0 0 -0.2459 -0.8055 -2.2553 H 0 0 0 0 0 0 3.1557 0.3327 -1.3425 H 0 0 0 0 0 0 2.0316 -0.9952 -1.1581 H 0 0 0 0 0 0 1.7740 1.8397 -0.0398 H 0 0 0 0 0 0 2.1198 0.3811 0.8694 H 0 0 0 0 0 0 3.7004 -0.2856 -3.4065 H 0 0 0 0 0 0 4.7697 0.5768 -5.4448 H 0 0 0 0 0 0 1.4348 3.2318 -6.0934 H 0 0 0 0 0 0 0.3610 2.3985 -4.0428 H 0 0 0 0 0 0 -0.5555 1.2531 1.3870 N 0 3 2 0 0 0 -0.7404 2.1986 1.0792 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 46 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 3 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00005416 > 46_R_9_2_1_47 > 42.7849 > 9.77671e-05 > 1 > 46_R_9_2_1_47 > 46_R_9_2_1_47 > ZINC00005416-2 $$$$ ZINC00006348 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.4260 2.7772 -1.8618 C 0 0 0 0 0 0 -3.2733 1.3386 -1.3044 C 0 0 1 0 0 0 -2.7754 0.7806 -2.1003 H 0 0 0 0 0 0 -2.3513 1.2747 -0.0462 C 0 0 2 0 0 0 -2.1973 0.2232 0.2007 H 0 0 0 0 0 0 -2.9708 1.9035 1.2293 C 0 0 0 0 0 0 -4.1687 1.2299 1.5906 O 0 0 0 0 0 0 -0.9454 1.7981 -0.3380 C 0 0 0 0 0 0 0.0187 0.9123 -0.8701 C 0 0 0 0 0 0 1.3205 1.3620 -1.1592 C 0 0 0 0 0 0 1.6756 2.7006 -0.9192 C 0 0 0 0 0 0 0.7254 3.5929 -0.3880 C 0 0 0 0 0 0 -0.5785 3.1450 -0.0986 C 0 0 0 0 0 0 2.9398 3.1174 -1.2072 O 0 0 0 0 0 0 -4.4880 -0.8340 -1.2579 C 0 0 0 0 0 0 -5.7183 -1.5646 -0.6984 C 0 0 0 0 0 0 -7.0239 -1.0040 -1.2934 C 0 0 0 0 0 0 -7.0684 0.5139 -1.0538 C 0 0 0 0 0 0 -5.8102 1.2183 -1.5942 C 0 0 0 0 0 0 -8.2832 -1.7033 -0.7395 C 0 0 0 0 0 0 -8.2854 -3.1997 -0.9923 C 0 0 0 0 0 0 -8.5485 -3.6969 -2.2864 C 0 0 0 0 0 0 -8.5410 -5.0847 -2.5261 C 0 0 0 0 0 0 -8.2724 -5.9804 -1.4735 C 0 0 0 0 0 0 -8.0140 -5.4883 -0.1799 C 0 0 0 0 0 0 -8.0214 -4.1009 0.0616 C 0 0 0 0 0 0 -2.4566 3.2048 -2.1199 H 0 0 0 0 0 0 -4.0046 2.8028 -2.7857 H 0 0 0 0 0 0 -3.8932 3.4543 -1.1463 H 0 0 0 0 0 0 -2.2656 1.8147 2.0587 H 0 0 0 0 0 0 -3.1797 2.9669 1.1059 H 0 0 0 0 0 0 -4.3565 1.4349 2.5037 H 0 0 0 0 0 0 -0.2215 -0.1236 -1.0613 H 0 0 0 0 0 0 2.0542 0.6790 -1.5644 H 0 0 0 0 0 0 0.9879 4.6243 -0.2007 H 0 0 0 0 0 0 -1.2820 3.8604 0.2996 H 0 0 0 0 0 0 3.1238 4.0182 -0.9880 H 0 0 0 0 0 0 -4.3996 -1.0251 -2.3292 H 0 0 0 0 0 0 -3.5942 -1.2526 -0.7943 H 0 0 0 0 0 0 -5.7383 -1.4861 0.3902 H 0 0 0 0 0 0 -5.6284 -2.6294 -0.9221 H 0 0 0 0 0 0 -7.0048 -1.1753 -2.3717 H 0 0 0 0 0 0 -7.1737 0.7173 0.0136 H 0 0 0 0 0 0 -7.9550 0.9376 -1.5295 H 0 0 0 0 0 0 -5.8971 2.2745 -1.3382 H 0 0 0 0 0 0 -5.7807 1.1494 -2.6832 H 0 0 0 0 0 0 -8.3817 -1.5201 0.3316 H 0 0 0 0 0 0 -9.1799 -1.2822 -1.1978 H 0 0 0 0 0 0 -8.7632 -3.0201 -3.1008 H 0 0 0 0 0 0 -8.7479 -5.4649 -3.5165 H 0 0 0 0 0 0 -8.2726 -7.0457 -1.6569 H 0 0 0 0 0 0 -7.8167 -6.1783 0.6284 H 0 0 0 0 0 0 -7.8269 -3.7378 1.0604 H 0 0 0 0 0 0 -4.5661 0.6336 -1.0155 N 0 3 0 0 0 0 -4.6519 0.7508 -0.0002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 54 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00006348 > 2_S_54_4_1_3 > 4_R_6_2_8_5 > 52.9572 > 0.000108098 > 1 > 2_S_54_4_1_3 > 4_R_6_2_8_5 > 2_S_54_4_1_3 > 4_R_6_2_8_5 > ZINC00006348-3 $$$$ ZINC00008050 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.3852 3.4456 3.2296 C 0 0 0 0 0 0 -5.9923 4.1229 2.0600 C 0 0 0 0 0 0 -5.3386 3.4251 1.0263 C 0 0 0 0 0 0 -5.0727 2.0447 1.1623 C 0 0 0 0 0 0 -5.4773 1.3667 2.3335 C 0 0 0 0 0 0 -6.1302 2.0680 3.3652 C 0 0 0 0 0 0 -4.3509 1.2991 0.0565 C 0 0 0 0 0 0 -2.2197 1.2160 -1.1883 C 0 0 0 0 0 0 -0.7370 1.6306 -1.1824 C 0 0 0 0 0 0 0.0030 1.0070 0.0103 C 0 0 0 0 0 0 -0.7204 1.3888 1.3133 C 0 0 0 0 0 0 -2.2022 0.9806 1.2685 C 0 0 0 0 0 0 1.3974 1.4114 0.0381 N 0 0 0 0 0 0 2.3882 0.7901 0.6914 C 0 0 0 0 0 0 2.2049 -0.2771 1.4677 N 0 0 0 0 0 0 3.4213 -0.5859 1.9211 C 0 0 0 0 0 0 3.7215 -1.6618 2.7898 C 0 0 0 0 0 0 4.9534 -2.0717 3.3233 C 0 0 0 0 0 0 6.2238 -1.5114 3.1295 C 0 0 0 0 0 0 6.5732 -0.3992 2.3507 C 0 0 0 0 0 0 5.7437 0.4260 1.5754 C 0 0 0 0 0 0 4.3457 0.3679 1.3661 C 0 0 0 0 0 0 3.6451 1.2081 0.6029 N 0 0 0 0 0 0 -6.8918 3.9817 4.0207 H 0 0 0 0 0 0 -6.2023 5.1791 1.9575 H 0 0 0 0 0 0 -5.0583 3.9645 0.1323 H 0 0 0 0 0 0 -5.2985 0.3073 2.4556 H 0 0 0 0 0 0 -6.4438 1.5508 4.2619 H 0 0 0 0 0 0 -4.7773 1.6244 -0.8944 H 0 0 0 0 0 0 -4.5412 0.2264 0.1285 H 0 0 0 0 0 0 -2.7219 1.7037 -2.0257 H 0 0 0 0 0 0 -2.3020 0.1402 -1.3569 H 0 0 0 0 0 0 -0.6550 2.7188 -1.1521 H 0 0 0 0 0 0 -0.2675 1.3148 -2.1163 H 0 0 0 0 0 0 -0.0160 -0.0802 -0.0973 H 0 0 0 0 0 0 -0.2406 0.9025 2.1650 H 0 0 0 0 0 0 -0.6328 2.4618 1.4931 H 0 0 0 0 0 0 -2.6776 1.3040 2.1954 H 0 0 0 0 0 0 -2.2853 -0.1075 1.2369 H 0 0 0 0 0 0 1.7152 2.1745 -0.5437 H 0 0 0 0 0 0 2.8762 -2.2627 3.0907 H 0 0 0 0 0 0 4.9186 -2.9366 3.9709 H 0 0 0 0 0 0 7.0390 -1.9994 3.6463 H 0 0 0 0 0 0 7.6233 -0.1423 2.3461 H 0 0 0 0 0 0 6.2545 1.2269 1.0610 H 0 0 0 0 0 0 -2.8922 1.5756 0.0896 N 0 3 0 0 0 0 -2.8147 2.5783 0.1935 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00008050 > 31.7627 > 0.000106075 > 1 > ZINC00008050-4 $$$$ ZINC00014551 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.6625 0.1030 1.0210 C 0 0 0 0 0 0 3.2225 0.5893 1.2867 C 0 0 2 0 0 0 2.6994 -0.2185 1.8025 H 0 0 0 0 0 0 2.4165 0.8721 -0.0028 C 0 0 1 0 0 0 2.9535 1.5782 -0.6393 H 0 0 0 0 0 0 2.1551 -0.3845 -0.8151 C 0 0 0 0 0 0 2.9075 -0.6491 -1.9810 C 0 0 0 0 0 0 2.6692 -1.8177 -2.7315 C 0 0 0 0 0 0 1.6759 -2.7278 -2.3206 C 0 0 0 0 0 0 0.9211 -2.4672 -1.1628 C 0 0 0 0 0 0 1.1568 -1.2997 -0.4125 C 0 0 0 0 0 0 1.4334 -3.8633 -3.0321 O 0 0 0 0 0 0 1.2171 1.5034 0.4045 O 0 0 0 0 0 0 4.0681 2.9101 1.8169 C 0 0 0 0 0 0 3.7139 4.1772 2.6112 C 0 0 0 0 0 0 3.7298 3.9141 4.1312 C 0 0 0 0 0 0 2.7998 2.7301 4.4514 C 0 0 0 0 0 0 3.1556 1.4836 3.6206 C 0 0 0 0 0 0 3.3613 5.1638 4.9587 C 0 0 0 0 0 0 4.2804 6.3410 4.6895 C 0 0 0 0 0 0 5.5920 6.3464 5.2101 C 0 0 0 0 0 0 6.4507 7.4326 4.9531 C 0 0 0 0 0 0 6.0015 8.5179 4.1768 C 0 0 0 0 0 0 4.6919 8.5185 3.6598 C 0 0 0 0 0 0 3.8319 7.4331 3.9160 C 0 0 0 0 0 0 5.2317 0.8036 0.4093 H 0 0 0 0 0 0 5.2118 -0.0621 1.9484 H 0 0 0 0 0 0 4.6549 -0.8487 0.4870 H 0 0 0 0 0 0 3.6732 0.0369 -2.3139 H 0 0 0 0 0 0 3.2525 -2.0078 -3.6213 H 0 0 0 0 0 0 0.1570 -3.1673 -0.8541 H 0 0 0 0 0 0 0.5619 -1.1177 0.4712 H 0 0 0 0 0 0 1.9498 -3.9627 -3.8177 H 0 0 0 0 0 0 0.6281 1.5149 -0.3447 H 0 0 0 0 0 0 5.1014 2.6288 2.0283 H 0 0 0 0 0 0 4.0132 3.1324 0.7507 H 0 0 0 0 0 0 2.7347 4.5511 2.3068 H 0 0 0 0 0 0 4.4276 4.9633 2.3570 H 0 0 0 0 0 0 4.7457 3.6287 4.4119 H 0 0 0 0 0 0 1.7616 3.0131 4.2671 H 0 0 0 0 0 0 2.8605 2.4884 5.5144 H 0 0 0 0 0 0 2.4338 0.6958 3.8437 H 0 0 0 0 0 0 4.1361 1.1043 3.9144 H 0 0 0 0 0 0 2.3301 5.4616 4.7619 H 0 0 0 0 0 0 3.4072 4.9363 6.0252 H 0 0 0 0 0 0 5.9458 5.5232 5.8139 H 0 0 0 0 0 0 7.4532 7.4387 5.3572 H 0 0 0 0 0 0 6.6589 9.3544 3.9854 H 0 0 0 0 0 0 4.3462 9.3572 3.0721 H 0 0 0 0 0 0 2.8275 7.4503 3.5180 H 0 0 0 0 0 0 3.1516 1.7906 2.1656 N 0 3 0 0 0 0 2.2105 2.1077 1.9358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00014551 > 2_R_51_4_1_3 > 4_R_13_2_6_5 > 34.0126 > 6.80464e-05 > 1 > 2_R_51_4_1_3 > 4_R_13_2_6_5 > 2_R_51_4_1_3 > 4_R_13_2_6_5 > ZINC00014551-5 $$$$ ZINC00017493 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.8841 -3.0405 -0.7644 C 0 0 0 0 0 0 8.5047 -2.4708 -0.4293 C 0 0 0 0 0 0 8.4816 -1.1033 -0.8115 O 0 0 0 0 0 0 7.3289 -0.3804 -0.5972 C 0 0 0 0 0 0 7.3508 0.9764 -0.9733 C 0 0 0 0 0 0 6.2192 1.7946 -0.7924 C 0 0 0 0 0 0 5.0343 1.2643 -0.2402 C 0 0 0 0 0 0 5.0113 -0.0935 0.1549 C 0 0 0 0 0 0 6.1459 -0.9103 -0.0255 C 0 0 0 0 0 0 3.8412 2.1533 -0.0438 C 0 0 0 0 0 0 3.9758 3.3514 0.1997 O 0 0 0 0 0 0 2.6527 1.5596 -0.2387 N 0 0 0 0 0 0 1.3595 2.1443 -0.1449 C 0 0 0 0 0 0 1.0832 3.3088 0.6073 C 0 0 0 0 0 0 -0.2303 3.8185 0.6204 C 0 0 0 0 0 0 -1.2185 3.1218 -0.1048 C 0 0 0 0 0 0 -0.9673 2.0065 -0.8067 N 0 0 0 0 0 0 0.2923 1.5257 -0.8233 C 0 0 0 0 0 0 -2.6349 3.6547 -0.1861 C 0 0 0 0 0 0 -2.9303 4.6734 0.9257 C 0 0 0 0 0 0 -0.5549 5.0742 1.4170 C 0 0 0 0 0 0 -2.2129 6.8425 1.8715 C 0 0 0 0 0 0 10.6681 -2.5028 -0.2308 H 0 0 0 0 0 0 9.9510 -4.0927 -0.4878 H 0 0 0 0 0 0 10.0905 -2.9602 -1.8318 H 0 0 0 0 0 0 8.3171 -2.5706 0.6410 H 0 0 0 0 0 0 7.7369 -3.0299 -0.9664 H 0 0 0 0 0 0 8.2510 1.3930 -1.4021 H 0 0 0 0 0 0 6.2635 2.8355 -1.0817 H 0 0 0 0 0 0 4.1324 -0.5217 0.6138 H 0 0 0 0 0 0 6.0876 -1.9411 0.2892 H 0 0 0 0 0 0 2.7069 0.6091 -0.5741 H 0 0 0 0 0 0 1.8473 3.8139 1.1786 H 0 0 0 0 0 0 0.4517 0.6288 -1.4044 H 0 0 0 0 0 0 -2.7703 4.1084 -1.1690 H 0 0 0 0 0 0 -3.3400 2.8230 -0.1304 H 0 0 0 0 0 0 -3.8930 5.1486 0.7308 H 0 0 0 0 0 0 -3.0215 4.1579 1.8840 H 0 0 0 0 0 0 0.2515 5.7995 1.2895 H 0 0 0 0 0 0 -0.5784 4.8063 2.4754 H 0 0 0 0 0 0 -2.3893 6.5328 2.9033 H 0 0 0 0 0 0 -1.4181 7.5907 1.8755 H 0 0 0 0 0 0 -3.1182 7.3300 1.5060 H 0 0 0 0 0 0 -1.8482 5.6881 1.0159 N 0 3 2 0 0 0 -1.7120 6.0578 0.0835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 44 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 44 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00017493 > 44_R_21_20_22_45 > -0.0450733 > 9.07115e-05 > 1 > 44_R_21_20_22_45 > 44_R_21_20_22_45 > ZINC00017493-6 $$$$ ZINC00022154 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.3522 2.5173 0.2755 C 0 0 0 0 0 0 2.1605 1.5869 0.2454 C 0 0 0 0 0 0 2.3509 0.3453 0.6748 N 0 0 0 0 0 0 1.3046 -0.4906 0.6468 C 0 0 0 0 0 0 0.0481 -0.0826 0.1584 C 0 0 0 0 0 0 -0.0294 1.2593 -0.2360 C 0 0 0 0 0 0 1.0137 2.0762 -0.2248 N 0 0 0 0 0 0 -1.1491 1.7611 -0.7556 N 0 0 0 0 0 0 -1.1337 -1.0402 0.0793 C 0 0 0 0 0 0 -3.0758 -1.7271 -1.3035 C 0 0 0 0 0 0 -3.7951 -1.4001 -2.6190 C 0 0 0 0 0 0 -2.9113 -1.6393 -3.8292 C 0 0 0 0 0 0 -3.4969 -1.7419 -5.1079 C 0 0 0 0 0 0 -2.7042 -1.9356 -6.2603 C 0 0 0 0 0 0 -1.3037 -2.0196 -6.1047 C 0 0 0 0 0 0 -0.7077 -1.9152 -4.8338 C 0 0 0 0 0 0 -1.5059 -1.7255 -3.6881 C 0 0 0 0 0 0 -0.8409 -1.6404 -2.3205 C 0 0 0 0 0 0 -3.3241 -2.0458 -7.5942 C 0 0 0 0 0 0 -4.3762 -1.1832 -7.9785 C 0 0 0 0 0 0 -4.9693 -1.2873 -9.2520 C 0 0 0 0 0 0 -4.5169 -2.2602 -10.1617 C 0 0 0 0 0 0 -3.4709 -3.1262 -9.7944 C 0 0 0 0 0 0 -2.8804 -3.0173 -8.5202 C 0 0 0 0 0 0 3.9467 2.3948 -0.6294 H 0 0 0 0 0 0 3.0346 3.5582 0.3407 H 0 0 0 0 0 0 3.9874 2.3031 1.1353 H 0 0 0 0 0 0 1.4767 -1.5004 0.9895 H 0 0 0 0 0 0 -1.6933 2.1869 -0.0150 H 0 0 0 0 0 0 -0.8582 2.5660 -1.3021 H 0 0 0 0 0 0 -0.8337 -2.0432 0.3886 H 0 0 0 0 0 0 -1.8724 -0.6960 0.8053 H 0 0 0 0 0 0 -2.9601 -2.8073 -1.1941 H 0 0 0 0 0 0 -3.6906 -1.3881 -0.4683 H 0 0 0 0 0 0 -4.1116 -0.3556 -2.6307 H 0 0 0 0 0 0 -4.7032 -1.9998 -2.7059 H 0 0 0 0 0 0 -4.5711 -1.6783 -5.2148 H 0 0 0 0 0 0 -0.6762 -2.1582 -6.9743 H 0 0 0 0 0 0 0.3683 -1.9865 -4.7538 H 0 0 0 0 0 0 0.0551 -1.0230 -2.4052 H 0 0 0 0 0 0 -0.5144 -2.6419 -2.0355 H 0 0 0 0 0 0 -4.7301 -0.4231 -7.2980 H 0 0 0 0 0 0 -5.7701 -0.6184 -9.5332 H 0 0 0 0 0 0 -4.9704 -2.3417 -11.1395 H 0 0 0 0 0 0 -3.1220 -3.8756 -10.4905 H 0 0 0 0 0 0 -2.0839 -3.6964 -8.2535 H 0 0 0 0 0 0 -1.7409 -1.0813 -1.2781 N 0 3 2 0 0 0 -1.8890 -0.1081 -1.5316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC00022154 > 47_R_9_18_10_48 > -76.4373 > 0.000107613 > 1 > 47_R_9_18_10_48 > 47_R_9_18_10_48 > ZINC00022154-7 $$$$ ZINC00022901 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.4728 -4.9305 10.4296 C 0 0 0 0 0 0 -1.7890 -3.7752 10.0051 C 0 0 0 0 0 0 -2.0778 -3.2060 8.7495 C 0 0 0 0 0 0 -3.0533 -3.7908 7.9145 C 0 0 0 0 0 0 -3.7360 -4.9492 8.3423 C 0 0 0 0 0 0 -3.4460 -5.5172 9.5981 C 0 0 0 0 0 0 -3.3599 -3.1829 6.5608 C 0 0 0 0 0 0 -2.4514 -3.7618 5.4628 C 0 0 0 0 0 0 -2.7704 -3.2562 4.0411 C 0 0 0 0 0 0 -1.9899 -4.0622 2.9866 C 0 0 0 0 0 0 -2.2656 -3.5549 1.5605 C 0 0 0 0 0 0 -2.7165 -1.2898 2.4157 C 0 0 0 0 0 0 -2.4559 -1.7582 3.8589 C 0 0 0 0 0 0 -2.0730 -1.6221 0.0357 C 0 0 0 0 0 0 -1.3854 -0.3010 -0.1335 C 0 0 0 0 0 0 -1.9889 0.9325 -0.2351 C 0 0 0 0 0 0 -1.0083 1.9019 -0.3614 N 0 0 0 0 0 0 -1.1707 2.8946 -0.4671 H 0 0 0 0 0 0 0.2421 1.3361 -0.3782 C 0 0 0 0 0 0 0.0341 -0.0656 -0.2478 C 0 0 0 0 0 0 1.2116 -0.8477 -0.2605 C 0 0 0 0 0 0 2.4589 -0.2055 -0.3760 C 0 0 0 0 0 0 2.5111 1.1992 -0.4882 C 0 0 0 0 0 0 1.4204 1.9935 -0.4890 N 0 0 0 0 0 0 -2.2522 -5.3659 11.3939 H 0 0 0 0 0 0 -1.0436 -3.3255 10.6455 H 0 0 0 0 0 0 -1.5469 -2.3194 8.4351 H 0 0 0 0 0 0 -4.4849 -5.4082 7.7134 H 0 0 0 0 0 0 -3.9710 -6.4030 9.9261 H 0 0 0 0 0 0 -3.2442 -2.1015 6.6352 H 0 0 0 0 0 0 -4.4089 -3.3646 6.3226 H 0 0 0 0 0 0 -2.5556 -4.8483 5.4839 H 0 0 0 0 0 0 -1.4080 -3.5605 5.7116 H 0 0 0 0 0 0 -3.8366 -3.4124 3.8636 H 0 0 0 0 0 0 -2.2609 -5.1179 3.0533 H 0 0 0 0 0 0 -0.9199 -4.0150 3.1984 H 0 0 0 0 0 0 -3.3105 -3.7308 1.2968 H 0 0 0 0 0 0 -1.6634 -4.1311 0.8557 H 0 0 0 0 0 0 -2.4367 -0.2384 2.3360 H 0 0 0 0 0 0 -3.7834 -1.3466 2.1917 H 0 0 0 0 0 0 -3.0644 -1.1588 4.5378 H 0 0 0 0 0 0 -1.4180 -1.5588 4.1323 H 0 0 0 0 0 0 -3.1254 -1.5577 -0.2482 H 0 0 0 0 0 0 -1.6218 -2.3453 -0.6464 H 0 0 0 0 0 0 -3.0361 1.2127 -0.2293 H 0 0 0 0 0 0 1.1721 -1.9237 -0.1940 H 0 0 0 0 0 0 3.3809 -0.7726 -0.3945 H 0 0 0 0 0 0 3.4633 1.7029 -0.5829 H 0 0 0 0 0 0 -1.9519 -2.1071 1.4340 N 0 3 0 0 0 0 -0.9764 -1.9985 1.6739 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 49 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00022901 > 24.9549 > 8.06708e-05 > 1 > ZINC00022901-8 $$$$ ZINC00023124 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.2073 0.3947 -8.8922 C 0 0 0 0 0 0 2.1792 1.6404 -8.2395 C 0 0 0 0 0 0 1.9666 1.7051 -6.8487 C 0 0 0 0 0 0 1.7782 0.5252 -6.0915 C 0 0 0 0 0 0 1.8063 -0.7212 -6.7604 C 0 0 0 0 0 0 2.0208 -0.7861 -8.1509 C 0 0 0 0 0 0 1.5704 0.5883 -4.7520 N 0 0 0 0 0 0 0.7102 -0.3681 -4.0545 C 0 0 0 0 0 0 -0.1704 0.3227 -2.9988 C 0 0 0 0 0 0 1.4407 2.1739 -2.8439 C 0 0 0 0 0 0 2.3367 1.4865 -3.8873 C 0 0 0 0 0 0 -0.1658 1.7560 -0.9920 C 0 0 0 0 0 0 0.7114 2.2594 0.1729 C 0 0 0 0 0 0 -0.0664 2.4825 1.3798 N 0 0 0 0 0 0 -0.5069 1.5277 2.2194 C 0 0 0 0 0 0 -1.0914 1.8632 3.4472 C 0 0 0 0 0 0 -1.4945 0.7744 4.2481 C 0 0 0 0 0 0 -1.3382 -0.4922 3.8401 N 0 0 0 0 0 0 -0.7784 -0.6814 2.6562 C 0 0 0 0 0 0 -0.3587 0.2597 1.8133 N 0 0 0 0 0 0 -2.1432 0.9656 5.6086 C 0 0 0 0 0 0 -1.9206 2.3718 6.1844 C 0 0 0 0 0 0 -2.1883 3.4547 5.1320 C 0 0 0 0 0 0 -1.2581 3.3073 3.9166 C 0 0 0 0 0 0 2.3719 0.3446 -9.9598 H 0 0 0 0 0 0 2.3180 2.5483 -8.8091 H 0 0 0 0 0 0 1.9324 2.6783 -6.3839 H 0 0 0 0 0 0 1.6835 -1.6473 -6.2194 H 0 0 0 0 0 0 2.0466 -1.7443 -8.6502 H 0 0 0 0 0 0 1.3358 -1.1339 -3.5923 H 0 0 0 0 0 0 0.0606 -0.8867 -4.7628 H 0 0 0 0 0 0 -0.7091 -0.4377 -2.4304 H 0 0 0 0 0 0 -0.9245 0.9363 -3.4958 H 0 0 0 0 0 0 0.7723 2.8794 -3.3414 H 0 0 0 0 0 0 2.0693 2.7572 -2.1705 H 0 0 0 0 0 0 3.1083 0.8978 -3.3878 H 0 0 0 0 0 0 2.8775 2.2396 -4.4619 H 0 0 0 0 0 0 -0.8443 0.9841 -0.6265 H 0 0 0 0 0 0 -0.8029 2.5585 -1.3683 H 0 0 0 0 0 0 1.4916 1.5330 0.4089 H 0 0 0 0 0 0 1.2163 3.1897 -0.0890 H 0 0 0 0 0 0 -0.1006 3.4176 1.7608 H 0 0 0 0 0 0 -0.6591 -1.7047 2.3332 H 0 0 0 0 0 0 -3.2115 0.7785 5.4958 H 0 0 0 0 0 0 -1.7672 0.2133 6.3033 H 0 0 0 0 0 0 -0.8883 2.4594 6.5257 H 0 0 0 0 0 0 -2.5508 2.5201 7.0617 H 0 0 0 0 0 0 -2.0820 4.4496 5.5678 H 0 0 0 0 0 0 -3.2272 3.3769 4.8066 H 0 0 0 0 0 0 -0.2682 3.6877 4.1735 H 0 0 0 0 0 0 -1.6345 3.9263 3.1012 H 0 0 0 0 0 0 0.6409 1.1732 -2.0907 N 0 3 0 0 0 0 1.2993 0.5425 -1.6561 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 52 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00023124 > -68.5019 > 0.000171894 > 1 > ZINC00023124-9 $$$$ ZINC00023179 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.5682 2.2342 -0.2464 C 0 0 0 0 0 0 1.1270 2.0954 -0.0315 C 0 0 0 0 0 0 -0.1128 1.2124 -0.0822 C 0 0 0 0 0 0 -0.0205 -0.1286 -0.1492 C 0 0 0 0 0 0 1.3017 -0.8712 -0.1664 C 0 0 1 0 0 0 1.4709 -1.1848 -1.1984 H 0 0 0 0 0 0 2.4700 0.0371 0.2726 C 0 0 1 0 0 0 2.3834 0.2122 1.3480 H 0 0 0 0 0 0 3.8030 -0.7044 0.0336 C 0 0 0 0 0 0 3.8166 -2.0900 0.6560 C 0 0 0 0 0 0 5.0574 -2.7082 0.9199 C 0 0 0 0 0 0 5.1039 -3.9876 1.5032 C 0 0 0 0 0 0 3.9111 -4.6578 1.8283 C 0 0 0 0 0 0 2.6685 -4.0506 1.5648 C 0 0 0 0 0 0 2.6117 -2.7686 0.9721 C 0 0 0 0 0 0 1.2481 -2.1453 0.6933 C 0 0 0 0 0 0 1.5143 -4.7019 1.8864 O 0 0 0 0 0 0 -1.4407 1.9538 -0.0181 C 0 0 0 0 0 0 -2.5499 1.0619 -0.0395 O 0 0 0 0 0 0 -3.8152 1.6078 0.0155 C 0 0 0 0 0 0 -4.9228 0.7458 0.0112 C 0 0 0 0 0 0 -6.2131 1.3000 0.0671 C 0 0 0 0 0 0 -6.3410 2.6975 0.1242 C 0 0 0 0 0 0 -5.1749 3.4800 0.1234 C 0 0 0 0 0 0 -3.9342 2.9529 0.0697 N 0 0 0 0 0 0 4.4465 1.8058 -0.7306 H 0 0 0 0 0 0 3.4047 3.2092 -0.7086 H 0 0 0 0 0 0 3.8015 2.3991 0.8071 H 0 0 0 0 0 0 0.9874 2.9380 -0.7114 H 0 0 0 0 0 0 1.2123 2.5065 0.9765 H 0 0 0 0 0 0 -0.9144 -0.7388 -0.1862 H 0 0 0 0 0 0 4.0005 -0.8170 -1.0335 H 0 0 0 0 0 0 4.6387 -0.1485 0.4602 H 0 0 0 0 0 0 5.9857 -2.2094 0.6784 H 0 0 0 0 0 0 6.0563 -4.4575 1.7043 H 0 0 0 0 0 0 3.9633 -5.6384 2.2791 H 0 0 0 0 0 0 0.7938 -1.9289 1.6617 H 0 0 0 0 0 0 0.6060 -2.8872 0.2149 H 0 0 0 0 0 0 1.6519 -5.5583 2.2644 H 0 0 0 0 0 0 -1.4600 2.5485 0.8971 H 0 0 0 0 0 0 -1.4965 2.6383 -0.8666 H 0 0 0 0 0 0 -4.7872 -0.3247 -0.0330 H 0 0 0 0 0 0 -7.0875 0.6654 0.0661 H 0 0 0 0 0 0 -7.3150 3.1636 0.1684 H 0 0 0 0 0 0 -5.2380 4.5574 0.1665 H 0 0 0 0 0 0 2.3736 1.3655 -0.4038 N 0 3 2 0 0 0 2.2897 1.1606 -1.3905 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 46 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 46 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00023179 > 5_S_7_4_16_6 > 7_R_46_5_9_8 > 46_R_7_2_1_47 > -9.04216 > 0.000133485 > 1 > 5_S_7_4_16_6 > 7_R_46_5_9_8 > 46_R_7_2_1_47 > 5_S_7_4_16_6 > 7_R_46_5_9_8 > 46_R_7_2_1_47 > ZINC00023179-10 $$$$ ZINC00024422 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.4441 5.4093 -1.7153 C 0 0 0 0 0 0 -2.4359 3.7262 -3.2083 C 0 0 0 0 0 0 -1.0419 5.5671 -2.3305 C 0 0 0 0 0 0 -0.5459 6.2407 -1.0480 C 0 0 0 0 0 0 -0.1250 5.5506 0.0424 C 0 0 0 0 0 0 0.4206 6.2729 1.2154 C 0 0 0 0 0 0 0.3161 7.6761 1.3016 C 0 0 0 0 0 0 0.8715 8.3297 2.4186 C 0 0 0 0 0 0 1.5114 7.5588 3.4054 C 0 0 0 0 0 0 2.0799 8.1775 4.5384 C 0 0 0 0 0 0 2.7159 7.3931 5.5190 C 0 0 0 0 0 0 2.7820 5.9959 5.3660 C 0 0 0 0 0 0 2.2110 5.3866 4.2315 C 0 0 0 0 0 0 1.5710 6.1519 3.2389 C 0 0 0 0 0 0 1.0328 5.5394 2.1644 N 0 0 0 0 0 0 -0.4042 8.4744 0.2343 C 0 0 0 0 0 0 -0.4850 7.7628 -1.1273 C 0 0 0 0 0 0 -0.1978 4.0755 0.0469 C 0 0 0 0 0 0 -1.1912 3.4338 0.8172 C 0 0 0 0 0 0 -1.3344 2.0349 0.7500 C 0 0 0 0 0 0 -0.4851 1.2793 -0.0811 C 0 0 0 0 0 0 0.5311 1.9152 -0.8190 C 0 0 0 0 0 0 0.6857 3.3129 -0.7474 C 0 0 0 0 0 0 1.3405 1.1724 -1.6227 O 0 0 0 0 0 0 -3.7794 6.0637 -2.5218 H 0 0 0 0 0 0 -4.2536 4.7142 -1.4866 H 0 0 0 0 0 0 -3.2860 6.0223 -0.8266 H 0 0 0 0 0 0 -1.5446 3.1228 -3.3912 H 0 0 0 0 0 0 -3.2485 3.0363 -2.9747 H 0 0 0 0 0 0 -2.6889 4.2485 -4.1325 H 0 0 0 0 0 0 -1.2986 6.3138 -3.0842 H 0 0 0 0 0 0 -0.2106 5.0005 -2.7534 H 0 0 0 0 0 0 0.8064 9.4032 2.5211 H 0 0 0 0 0 0 2.0336 9.2498 4.6628 H 0 0 0 0 0 0 3.1548 7.8622 6.3903 H 0 0 0 0 0 0 3.2707 5.3921 6.1183 H 0 0 0 0 0 0 2.2619 4.3154 4.1137 H 0 0 0 0 0 0 0.0642 9.4534 0.1171 H 0 0 0 0 0 0 -1.4132 8.6617 0.6049 H 0 0 0 0 0 0 0.4072 8.0084 -1.7062 H 0 0 0 0 0 0 -1.3317 8.1637 -1.6863 H 0 0 0 0 0 0 -1.8378 4.0077 1.4680 H 0 0 0 0 0 0 -2.0863 1.5347 1.3449 H 0 0 0 0 0 0 -0.5950 0.2043 -0.1314 H 0 0 0 0 0 0 1.4662 3.8030 -1.3125 H 0 0 0 0 0 0 2.2376 1.4720 -1.6733 H 0 0 0 0 0 0 -2.2108 4.6769 -2.0938 N 0 3 0 0 0 0 -1.9546 4.1024 -1.2972 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 47 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC00024422 > 21.7181 > 9.04373e-05 > 1 > ZINC00024422-11 $$$$ ZINC00062421 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.1479 -1.3266 0.6606 C 0 0 0 0 0 0 6.6625 -1.0278 0.8699 C 0 0 0 0 0 0 6.3131 0.0872 0.0624 O 0 0 0 0 0 0 5.0173 0.5512 0.1079 C 0 0 0 0 0 0 4.7199 1.6819 -0.6748 C 0 0 0 0 0 0 3.4236 2.2285 -0.6957 C 0 0 0 0 0 0 2.3866 1.6489 0.0737 C 0 0 0 0 0 0 2.6853 0.5119 0.8632 C 0 0 0 0 0 0 3.9844 -0.0315 0.8806 C 0 0 0 0 0 0 1.0624 2.1941 0.0494 N 0 0 0 0 0 0 0.7649 3.5038 0.1024 C 0 0 0 0 0 0 1.5458 4.4437 0.1890 O 0 0 0 0 0 0 -0.7389 3.7328 0.0052 C 0 0 0 0 0 0 -1.3118 2.3092 -0.0210 C 0 0 2 0 0 0 -1.8665 2.1058 0.8970 H 0 0 0 0 0 0 -0.0537 1.4593 -0.0594 C 0 0 0 0 0 0 -0.1448 0.2659 -0.3367 O 0 0 0 0 0 0 -3.1812 0.9819 -1.0030 C 0 0 0 0 0 0 -3.8112 0.5615 -2.3153 C 0 0 0 0 0 0 -3.3118 -0.5385 -3.0453 C 0 0 0 0 0 0 -3.9290 -0.8766 -4.2596 C 0 0 0 0 0 0 -5.0307 -0.1214 -4.6978 C 0 0 0 0 0 0 -5.5149 0.9218 -3.9957 N 0 0 0 0 0 0 -4.9394 1.2363 -2.8267 C 0 0 0 0 0 0 8.4647 -2.1784 1.2624 H 0 0 0 0 0 0 8.3565 -1.5579 -0.3842 H 0 0 0 0 0 0 8.7615 -0.4706 0.9424 H 0 0 0 0 0 0 6.4775 -0.8094 1.9228 H 0 0 0 0 0 0 6.0704 -1.9008 0.5909 H 0 0 0 0 0 0 5.5037 2.1366 -1.2638 H 0 0 0 0 0 0 3.2489 3.1010 -1.3090 H 0 0 0 0 0 0 1.9273 0.0371 1.4691 H 0 0 0 0 0 0 4.1656 -0.8988 1.4969 H 0 0 0 0 0 0 -1.0762 4.2960 0.8770 H 0 0 0 0 0 0 -0.9612 4.3150 -0.8899 H 0 0 0 0 0 0 -2.7916 0.0947 -0.4992 H 0 0 0 0 0 0 -3.9454 1.4051 -0.3479 H 0 0 0 0 0 0 -2.4673 -1.1130 -2.6905 H 0 0 0 0 0 0 -3.5774 -1.7108 -4.8520 H 0 0 0 0 0 0 -5.5281 -0.3552 -5.6277 H 0 0 0 0 0 0 -5.3687 2.0744 -2.2972 H 0 0 0 0 0 0 -2.1027 1.9717 -1.2323 N 0 3 0 0 0 0 -1.4585 1.5510 -1.8928 H 0 0 0 0 0 0 -2.5037 2.8035 -1.6404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 42 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC00062421 > 14_R_42_16_13_15 > -8.69977 > 7.20629e-05 > 1 > 14_R_42_16_13_15 > 14_R_42_16_13_15 > ZINC00062421-12 $$$$ ZINC00075570 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.3094 -0.6080 0.3086 C 0 0 0 0 0 0 2.5939 0.7551 0.1783 C 0 0 0 0 0 0 1.6892 0.6711 -1.0710 C 0 0 0 0 0 0 1.8005 0.9852 1.4791 C 0 0 0 0 0 0 0.3844 0.9503 1.5251 C 0 0 0 0 0 0 -0.3009 1.1598 2.7379 C 0 0 0 0 0 0 0.4161 1.4046 3.9230 C 0 0 0 0 0 0 1.8217 1.4387 3.8943 C 0 0 0 0 0 0 2.5060 1.2293 2.6817 C 0 0 0 0 0 0 3.5711 1.9267 -0.0413 C 0 0 0 0 0 0 3.0836 3.2520 0.0219 C 0 0 0 0 0 0 3.9380 4.3535 -0.1731 C 0 0 0 0 0 0 5.3129 4.1525 -0.4436 C 0 0 0 0 0 0 5.8001 2.8339 -0.5166 C 0 0 0 0 0 0 4.9449 1.7326 -0.3198 C 0 0 0 0 0 0 6.2231 5.1672 -0.6443 O 0 0 0 0 0 0 5.7662 6.5062 -0.5494 C 0 0 0 0 0 0 6.9920 7.3974 -0.7901 C 0 0 1 0 0 0 7.5291 7.0438 -1.6727 H 0 0 0 0 0 0 6.6406 8.8863 -0.9414 C 0 0 0 0 0 0 8.7827 9.6940 -1.9711 C 0 0 0 0 0 0 9.6041 10.9738 -1.8347 C 0 0 0 0 0 0 8.6062 11.9642 -1.2386 C 0 0 0 0 0 0 7.6739 11.1041 -0.3738 C 0 0 0 0 0 0 7.8388 7.3099 0.3419 O 0 0 0 0 0 0 2.5910 -1.4046 0.5062 H 0 0 0 0 0 0 3.8401 -0.8814 -0.6035 H 0 0 0 0 0 0 4.0264 -0.6154 1.1299 H 0 0 0 0 0 0 1.0973 1.5767 -1.2063 H 0 0 0 0 0 0 2.2852 0.5403 -1.9748 H 0 0 0 0 0 0 1.0025 -0.1743 -1.0198 H 0 0 0 0 0 0 -0.2053 0.7605 0.6418 H 0 0 0 0 0 0 -1.3808 1.1278 2.7595 H 0 0 0 0 0 0 -0.1114 1.5609 4.8530 H 0 0 0 0 0 0 2.3760 1.6220 4.8033 H 0 0 0 0 0 0 3.5860 1.2584 2.6754 H 0 0 0 0 0 0 2.0377 3.4258 0.2329 H 0 0 0 0 0 0 3.5044 5.3387 -0.1060 H 0 0 0 0 0 0 6.8454 2.6594 -0.7256 H 0 0 0 0 0 0 5.3712 0.7437 -0.3871 H 0 0 0 0 0 0 5.0152 6.6901 -1.3200 H 0 0 0 0 0 0 5.3167 6.7098 0.4246 H 0 0 0 0 0 0 6.1278 9.0870 -1.8838 H 0 0 0 0 0 0 5.9497 9.1622 -0.1420 H 0 0 0 0 0 0 9.4081 8.7998 -1.9973 H 0 0 0 0 0 0 8.2074 9.7290 -2.8985 H 0 0 0 0 0 0 10.0239 11.3130 -2.7835 H 0 0 0 0 0 0 10.4343 10.8170 -1.1432 H 0 0 0 0 0 0 8.0357 12.4373 -2.0402 H 0 0 0 0 0 0 9.0919 12.7611 -0.6724 H 0 0 0 0 0 0 6.6388 11.4332 -0.4842 H 0 0 0 0 0 0 7.9333 11.1889 0.6830 H 0 0 0 0 0 0 7.8933 6.3863 0.5801 H 0 0 0 0 0 0 7.8722 9.6989 -0.8049 N 0 3 0 0 0 0 8.3583 9.2114 -0.0545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 54 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00075570 > 18_R_25_17_20_19 > 48.9818 > 7.46126e-05 > 1 > 18_R_25_17_20_19 > 18_R_25_17_20_19 > ZINC00075570-13 $$$$ ZINC00075574 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.5658 -0.5881 0.9018 C 0 0 0 0 0 0 2.8434 0.6661 0.3613 C 0 0 0 0 0 0 2.2902 0.3005 -1.0339 C 0 0 0 0 0 0 1.7361 1.0306 1.3691 C 0 0 0 0 0 0 0.3578 0.8780 1.0761 C 0 0 0 0 0 0 -0.6217 1.2175 2.0299 C 0 0 0 0 0 0 -0.2411 1.7117 3.2906 C 0 0 0 0 0 0 1.1227 1.8655 3.5975 C 0 0 0 0 0 0 2.1012 1.5260 2.6437 C 0 0 0 0 0 0 3.7880 1.8704 0.1791 C 0 0 0 0 0 0 3.2384 3.1383 -0.1183 C 0 0 0 0 0 0 4.0613 4.2667 -0.2948 C 0 0 0 0 0 0 5.4676 4.1504 -0.1815 C 0 0 0 0 0 0 6.0190 2.8874 0.1057 C 0 0 0 0 0 0 5.1949 1.7596 0.2835 C 0 0 0 0 0 0 6.3499 5.1975 -0.3350 O 0 0 0 0 0 0 5.8201 6.4906 -0.5752 C 0 0 0 0 0 0 7.0226 7.4400 -0.6593 C 0 0 2 0 0 0 7.6954 7.2480 0.1793 H 0 0 0 0 0 0 6.6239 8.9243 -0.6918 C 0 0 0 0 0 0 7.4560 11.0348 -1.7490 C 0 0 0 0 0 0 8.7006 11.8967 -1.5480 C 0 0 0 0 0 0 9.2217 11.4375 -0.1882 C 0 0 0 0 0 0 8.8460 9.9514 -0.1152 C 0 0 0 0 0 0 7.7064 7.1927 -1.8748 O 0 0 0 0 0 0 2.8592 -1.4041 1.0582 H 0 0 0 0 0 0 4.3232 -0.9553 0.2091 H 0 0 0 0 0 0 4.0502 -0.3987 1.8601 H 0 0 0 0 0 0 1.7103 1.1153 -1.4681 H 0 0 0 0 0 0 3.1015 0.0797 -1.7284 H 0 0 0 0 0 0 1.6534 -0.5839 -1.0000 H 0 0 0 0 0 0 0.0211 0.4975 0.1244 H 0 0 0 0 0 0 -1.6691 1.0937 1.7945 H 0 0 0 0 0 0 -0.9940 1.9675 4.0222 H 0 0 0 0 0 0 1.4191 2.2403 4.5665 H 0 0 0 0 0 0 3.1450 1.6493 2.8941 H 0 0 0 0 0 0 2.1664 3.2480 -0.2039 H 0 0 0 0 0 0 3.5791 5.2058 -0.5153 H 0 0 0 0 0 0 7.0899 2.7776 0.1937 H 0 0 0 0 0 0 5.6703 0.8160 0.5020 H 0 0 0 0 0 0 5.2302 6.5186 -1.4937 H 0 0 0 0 0 0 5.1754 6.7812 0.2564 H 0 0 0 0 0 0 5.8165 9.0536 -1.4156 H 0 0 0 0 0 0 6.2389 9.2618 0.2722 H 0 0 0 0 0 0 7.1847 10.9287 -2.8009 H 0 0 0 0 0 0 6.6110 11.4910 -1.2291 H 0 0 0 0 0 0 8.4869 12.9666 -1.5818 H 0 0 0 0 0 0 9.4381 11.6820 -2.3239 H 0 0 0 0 0 0 8.7122 11.9881 0.6049 H 0 0 0 0 0 0 10.2928 11.6095 -0.0671 H 0 0 0 0 0 0 8.5301 9.6803 0.8939 H 0 0 0 0 0 0 9.7028 9.3238 -0.3675 H 0 0 0 0 0 0 7.7745 6.2445 -1.9699 H 0 0 0 0 0 0 7.7850 9.7331 -1.1296 N 0 3 0 0 0 0 8.1915 9.1354 -1.8473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 54 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00075574 > 18_S_25_17_20_19 > 48.8473 > 9.79219e-05 > 1 > 18_S_25_17_20_19 > 18_S_25_17_20_19 > ZINC00075574-14 $$$$ ZINC00109055 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.8879 5.4945 1.0298 C 0 0 0 0 0 0 3.7843 5.5984 2.0929 C 0 0 0 0 0 0 3.0013 6.8356 1.9315 N 0 0 0 0 0 0 3.4996 7.9882 2.6953 C 0 0 0 0 0 0 2.5196 8.4713 3.7550 C 0 0 0 0 0 0 1.9435 9.7559 3.6664 C 0 0 0 0 0 0 1.0292 10.1900 4.6458 C 0 0 0 0 0 0 0.6880 9.3425 5.7175 C 0 0 0 0 0 0 1.2595 8.0587 5.8086 C 0 0 0 0 0 0 2.1726 7.6234 4.8286 C 0 0 0 0 0 0 1.9081 6.9588 1.1350 C 0 0 0 0 0 0 1.4681 8.0561 0.7860 O 0 0 0 0 0 0 1.2105 5.7313 0.6884 C 0 0 0 0 0 0 0.6073 4.6983 1.3818 C 0 0 0 0 0 0 0.0545 3.6944 0.4761 C 0 0 0 0 0 0 -0.6246 2.4566 0.6631 C 0 0 0 0 0 0 -1.0454 1.7093 -0.4584 C 0 0 0 0 0 0 -0.7841 2.1993 -1.7520 C 0 0 0 0 0 0 -0.1483 3.3602 -2.0017 N 0 0 0 0 0 0 0.2454 4.0623 -0.8971 C 0 0 0 0 0 0 1.0799 5.5950 -1.0417 S 0 0 0 0 0 0 -1.2294 1.4204 -2.9708 C 0 0 0 0 0 0 -0.9046 1.9156 2.0527 C 0 0 0 0 0 0 0.5058 4.5804 2.7865 N 0 0 0 0 0 0 4.4676 5.4612 0.0238 H 0 0 0 0 0 0 5.5710 6.3430 1.0798 H 0 0 0 0 0 0 5.4764 4.5873 1.1700 H 0 0 0 0 0 0 4.2310 5.5682 3.0872 H 0 0 0 0 0 0 3.1631 4.7055 2.0539 H 0 0 0 0 0 0 4.4507 7.7689 3.1812 H 0 0 0 0 0 0 3.7152 8.8011 1.9993 H 0 0 0 0 0 0 2.1884 10.4070 2.8392 H 0 0 0 0 0 0 0.5860 11.1723 4.5705 H 0 0 0 0 0 0 -0.0142 9.6769 6.4674 H 0 0 0 0 0 0 0.9971 7.4084 6.6303 H 0 0 0 0 0 0 2.6068 6.6368 4.9032 H 0 0 0 0 0 0 -1.5641 0.7694 -0.3331 H 0 0 0 0 0 0 -1.1769 0.3475 -2.7864 H 0 0 0 0 0 0 -2.2575 1.6786 -3.2244 H 0 0 0 0 0 0 -0.5982 1.6450 -3.8315 H 0 0 0 0 0 0 -1.5783 2.5836 2.5897 H 0 0 0 0 0 0 -1.3694 0.9304 2.0138 H 0 0 0 0 0 0 0.0240 1.8236 2.6171 H 0 0 0 0 0 0 -0.1521 3.9123 3.1628 H 0 0 0 0 0 0 0.5960 5.4181 3.3493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC00109055 > 59.6194 > 8.61452e-05 > 1 > ZINC00109055-15 $$$$ ZINC00126363 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.4674 -1.3082 2.1373 C 0 0 0 0 0 0 -5.4217 0.1524 1.8896 C 0 0 0 0 0 0 -3.3611 0.6864 0.6629 C 0 0 0 0 0 0 -2.3088 0.1868 -0.3655 C 0 0 0 0 0 0 -1.5152 1.2721 -0.9319 N 0 0 0 0 0 0 -0.7550 2.0256 -0.1325 C 0 0 0 0 0 0 0.4985 1.6085 0.4041 C 0 0 0 0 0 0 1.1935 2.3653 1.4077 C 0 0 0 0 0 0 0.6025 3.5432 1.9137 C 0 0 0 0 0 0 -0.6468 3.9520 1.3800 C 0 0 0 0 0 0 -1.2992 3.2149 0.3438 N 0 0 0 0 0 0 -2.4415 3.8874 -0.0305 C 0 0 0 0 0 0 -3.4352 3.7201 -1.0239 C 0 0 0 0 0 0 -4.5018 4.6357 -1.1004 C 0 0 0 0 0 0 -4.5742 5.7145 -0.1986 C 0 0 0 0 0 0 -3.5713 5.8892 0.7741 C 0 0 0 0 0 0 -2.4905 4.9867 0.8624 C 0 0 0 0 0 0 -1.4090 4.9956 1.7221 N 0 0 0 0 0 0 1.2720 4.3020 2.9670 C 0 0 0 0 0 0 1.8129 4.8901 3.8046 N 0 0 0 0 0 0 2.5016 1.6847 1.7551 C 0 0 0 0 0 0 2.4278 0.2945 1.1222 C 0 0 0 0 0 0 1.3264 0.3870 0.0615 C 0 0 0 0 0 0 -3.0522 -0.7690 2.9912 H 0 0 0 0 0 0 -4.1248 -2.0886 2.5251 H 0 0 0 0 0 0 -2.6476 -1.8114 1.6241 H 0 0 0 0 0 0 -6.0143 0.7496 1.1940 H 0 0 0 0 0 0 -6.0659 -0.6484 2.2568 H 0 0 0 0 0 0 -5.1603 0.7891 2.7374 H 0 0 0 0 0 0 -2.8891 1.2337 1.4823 H 0 0 0 0 0 0 -4.0189 1.3981 0.1636 H 0 0 0 0 0 0 -2.8016 -0.3330 -1.1886 H 0 0 0 0 0 0 -1.6273 -0.5298 0.0930 H 0 0 0 0 0 0 -2.0768 1.9594 -1.4142 H 0 0 0 0 0 0 -3.4043 2.9266 -1.7525 H 0 0 0 0 0 0 -5.2603 4.5265 -1.8627 H 0 0 0 0 0 0 -5.3864 6.4243 -0.2633 H 0 0 0 0 0 0 -3.6139 6.7288 1.4524 H 0 0 0 0 0 0 2.6572 1.6321 2.8341 H 0 0 0 0 0 0 3.3231 2.2629 1.3283 H 0 0 0 0 0 0 2.1147 -0.4148 1.8897 H 0 0 0 0 0 0 3.3845 -0.0561 0.7315 H 0 0 0 0 0 0 0.7197 -0.5173 0.0261 H 0 0 0 0 0 0 1.7587 0.5361 -0.9291 H 0 0 0 0 0 0 -4.2082 -0.3944 1.2316 N 0 3 0 0 0 0 -4.5419 -0.9481 0.4533 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 45 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 3 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC00126363 > 54.4957 > 0.00014904 > 1 > ZINC00126363-16 $$$$ ZINC00134450 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.8978 3.1002 9.1147 C 0 0 0 0 0 0 -1.3857 2.2545 8.1024 C 0 0 0 0 0 0 -1.9378 2.8066 6.9320 C 0 0 0 0 0 0 -2.0040 4.2076 6.7720 C 0 0 0 0 0 0 -1.5151 5.0749 7.7910 C 0 0 0 0 0 0 -0.9637 4.4975 8.9577 C 0 0 0 0 0 0 -1.7262 6.4174 7.3292 C 0 0 0 0 0 0 -1.4672 7.7041 7.8543 C 0 0 0 0 0 0 -1.8017 8.8643 7.1309 C 0 0 0 0 0 0 -2.4041 8.7549 5.8649 C 0 0 0 0 0 0 -2.6715 7.4848 5.3221 C 0 0 0 0 0 0 -2.3369 6.3198 6.0457 C 0 0 0 0 0 0 -2.4959 4.9713 5.7091 N 0 0 0 0 0 0 -3.0462 4.4522 4.4710 C 0 0 0 0 0 0 -1.9222 4.1679 3.4542 C 0 0 1 0 0 0 -1.2501 3.4237 3.8863 H 0 0 0 0 0 0 -2.4320 3.6892 2.0835 C 0 0 0 0 0 0 -0.3673 2.6960 1.0927 C 0 0 0 0 0 0 -0.6774 1.5694 0.0879 C 0 0 0 0 0 0 -0.0395 1.8090 -1.2907 C 0 0 0 0 0 0 -0.6857 2.9408 -2.1008 C 0 0 0 0 0 0 -0.7646 4.2881 -1.3627 C 0 0 0 0 0 0 -1.8239 4.2974 -0.2436 C 0 0 0 0 0 0 -1.1619 5.3414 3.2059 O 0 0 0 0 0 0 -0.4766 2.6789 10.0166 H 0 0 0 0 0 0 -1.3398 1.1823 8.2305 H 0 0 0 0 0 0 -2.3155 2.1443 6.1689 H 0 0 0 0 0 0 -0.5906 5.1404 9.7417 H 0 0 0 0 0 0 -1.0078 7.7965 8.8278 H 0 0 0 0 0 0 -1.5989 9.8390 7.5521 H 0 0 0 0 0 0 -2.6648 9.6482 5.3150 H 0 0 0 0 0 0 -3.1389 7.4184 4.3515 H 0 0 0 0 0 0 -3.7669 5.1703 4.0779 H 0 0 0 0 0 0 -3.6102 3.5451 4.6927 H 0 0 0 0 0 0 -3.2719 4.3230 1.7917 H 0 0 0 0 0 0 -2.8160 2.6682 2.1261 H 0 0 0 0 0 0 0.6307 3.0951 0.9035 H 0 0 0 0 0 0 -0.3073 2.2722 2.0959 H 0 0 0 0 0 0 -1.7483 1.3792 0.0037 H 0 0 0 0 0 0 -0.2495 0.6448 0.4801 H 0 0 0 0 0 0 -0.1045 0.8891 -1.8751 H 0 0 0 0 0 0 1.0291 2.0013 -1.1777 H 0 0 0 0 0 0 -0.1093 3.0752 -3.0184 H 0 0 0 0 0 0 -1.6810 2.6372 -2.4303 H 0 0 0 0 0 0 0.2150 4.6071 -1.0033 H 0 0 0 0 0 0 -1.0562 5.0380 -2.1007 H 0 0 0 0 0 0 -2.1795 5.3211 -0.1107 H 0 0 0 0 0 0 -2.6942 3.7176 -0.5568 H 0 0 0 0 0 0 -0.9888 5.7619 4.0488 H 0 0 0 0 0 0 -1.3424 3.8230 1.0832 N 0 3 0 0 0 0 -0.8451 4.6114 1.4995 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 50 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00134450 > 15_S_24_17_14_16 > 48.3781 > 7.08277e-05 > 1 > 15_S_24_17_14_16 > 15_S_24_17_14_16 > ZINC00134450-17 $$$$ ZINC00144359 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -5.4624 -0.7506 4.8269 C 0 0 0 0 0 0 -4.7360 0.5610 4.5165 C 0 0 0 0 0 0 -3.4796 0.2706 3.9271 O 0 0 0 0 0 0 -2.6677 1.2820 3.5685 C 0 0 0 0 0 0 -2.9469 2.4711 3.7252 O 0 0 0 0 0 0 -1.3861 0.8151 2.9596 C 0 0 0 0 0 0 -1.0843 -0.5602 2.8103 C 0 0 0 0 0 0 0.1336 -0.9701 2.2328 C 0 0 0 0 0 0 1.0665 -0.0100 1.7955 C 0 0 0 0 0 0 0.7787 1.3687 1.9362 C 0 0 0 0 0 0 -0.4437 1.7723 2.5177 C 0 0 0 0 0 0 1.7724 2.3772 1.4740 C 0 0 0 0 0 0 1.6125 3.5896 1.6260 O 0 0 0 0 0 0 3.0185 1.8363 0.8590 C 0 0 0 0 0 0 3.1823 0.4932 0.7647 C 0 0 0 0 0 0 2.2341 -0.3986 1.2447 N 0 0 0 0 0 0 2.3765 -1.3966 1.1349 H 0 0 0 0 0 0 4.3934 -0.1698 0.1298 C 0 0 0 0 0 0 4.0101 2.8581 0.3019 C 0 0 0 0 0 0 6.3701 3.5825 0.4628 C 0 0 0 0 0 0 6.9831 2.5165 -0.4273 C 0 0 0 0 0 0 7.0018 2.5645 -1.7685 C 0 0 0 0 0 0 4.8614 3.8708 2.4067 C 0 0 0 0 0 0 5.9297 3.7377 3.4772 C 0 0 0 0 0 0 6.7122 4.7438 3.8978 C 0 0 0 0 0 0 -6.4340 -0.5565 5.2817 H 0 0 0 0 0 0 -5.6293 -1.3317 3.9196 H 0 0 0 0 0 0 -4.8866 -1.3646 5.5197 H 0 0 0 0 0 0 -4.5922 1.1373 5.4318 H 0 0 0 0 0 0 -5.3332 1.1697 3.8358 H 0 0 0 0 0 0 -1.7843 -1.3164 3.1373 H 0 0 0 0 0 0 0.3368 -2.0266 2.1316 H 0 0 0 0 0 0 -0.6637 2.8267 2.6251 H 0 0 0 0 0 0 4.4939 0.1245 -0.9161 H 0 0 0 0 0 0 5.3099 0.0956 0.6559 H 0 0 0 0 0 0 4.3140 -1.2583 0.1484 H 0 0 0 0 0 0 4.3293 2.4827 -0.6700 H 0 0 0 0 0 0 3.5333 3.8153 0.0811 H 0 0 0 0 0 0 6.0913 4.4610 -0.1231 H 0 0 0 0 0 0 7.1560 3.9064 1.1462 H 0 0 0 0 0 0 7.4391 1.6683 0.0666 H 0 0 0 0 0 0 6.5701 3.3885 -2.3204 H 0 0 0 0 0 0 7.4601 1.7728 -2.3467 H 0 0 0 0 0 0 4.7184 4.9180 2.1316 H 0 0 0 0 0 0 3.9312 3.5412 2.8676 H 0 0 0 0 0 0 6.0530 2.7621 3.9292 H 0 0 0 0 0 0 7.4537 4.5863 4.6702 H 0 0 0 0 0 0 6.6315 5.7428 3.4911 H 0 0 0 0 0 0 5.1854 3.0601 1.1993 N 0 3 0 0 0 0 5.4423 2.1426 1.5349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00144359 > 36.6422 > 4.74377e-05 > 1 > ZINC00144359-18 $$$$ ZINC00148197 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.6543 -7.0806 0.9564 C 0 0 0 0 0 0 -2.8129 -6.7373 2.1921 C 0 0 0 0 0 0 -2.0276 -5.5745 1.9605 O 0 0 0 0 0 0 -0.7849 -5.6836 1.4365 C 0 0 0 0 0 0 -0.2722 -6.7570 1.1210 O 0 0 0 0 0 0 -0.0977 -4.3661 1.2720 C 0 0 0 0 0 0 1.2414 -4.1784 0.8043 C 0 0 0 0 0 0 1.5813 -2.8059 0.7639 C 0 0 0 0 0 0 2.7678 -2.2813 0.3463 N 0 0 0 0 0 0 3.6670 -3.2275 -0.0292 C 0 0 0 0 0 0 4.9454 -2.8233 -0.4690 C 0 0 0 0 0 0 5.9110 -3.7645 -0.8703 C 0 0 0 0 0 0 5.6052 -5.1350 -0.8363 C 0 0 0 0 0 0 4.3362 -5.5564 -0.4005 C 0 0 0 0 0 0 3.3561 -4.6279 0.0063 C 0 0 0 0 0 0 2.1460 -5.0874 0.4175 N 0 0 0 0 0 0 0.4586 -2.1293 1.2109 N 0 0 0 0 0 0 -0.5299 -3.0734 1.5046 C 0 0 0 0 0 0 -1.7927 -2.6973 1.9658 N 0 0 0 0 0 0 0.3638 -0.6886 1.3083 C 0 0 0 0 0 0 0.1289 -0.0834 -0.0891 C 0 0 0 0 0 0 1.5543 1.9418 0.0196 C 0 0 0 0 0 0 -0.5212 1.9658 -1.2883 C 0 0 0 0 0 0 -4.2835 -7.9500 1.1483 H 0 0 0 0 0 0 -4.3056 -6.2518 0.6789 H 0 0 0 0 0 0 -3.0210 -7.3154 0.1002 H 0 0 0 0 0 0 -2.1896 -7.5848 2.4829 H 0 0 0 0 0 0 -3.4731 -6.5377 3.0362 H 0 0 0 0 0 0 5.1931 -1.7731 -0.4963 H 0 0 0 0 0 0 6.8860 -3.4362 -1.2019 H 0 0 0 0 0 0 6.3414 -5.8655 -1.1416 H 0 0 0 0 0 0 4.1063 -6.6120 -0.3748 H 0 0 0 0 0 0 -2.0931 -1.8022 2.3196 H 0 0 0 0 0 0 -2.4489 -3.4408 2.1914 H 0 0 0 0 0 0 1.2940 -0.3365 1.7543 H 0 0 0 0 0 0 -0.4352 -0.4220 1.9998 H 0 0 0 0 0 0 -0.8475 -0.4271 -0.4374 H 0 0 0 0 0 0 0.8558 -0.4740 -0.8049 H 0 0 0 0 0 0 2.1841 1.6152 -0.8104 H 0 0 0 0 0 0 1.5477 3.0331 0.0227 H 0 0 0 0 0 0 2.0343 1.6253 0.9460 H 0 0 0 0 0 0 -1.5620 1.6393 -1.3257 H 0 0 0 0 0 0 -0.5260 3.0568 -1.2593 H 0 0 0 0 0 0 -0.0379 1.6563 -2.2171 H 0 0 0 0 0 0 0.1754 1.4031 -0.1052 N 0 3 0 0 0 0 -0.3441 1.7231 0.7016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 2 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 45 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 45 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC00148197 > 80.7879 > 7.84244e-05 > 1 > ZINC00148197-19 $$$$ ZINC00156931 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.6121 -0.8289 1.7701 C 0 0 0 0 0 0 -6.0892 -0.9109 1.4420 C 0 0 2 0 0 0 -6.0047 -1.7120 0.7040 H 0 0 0 0 0 0 -7.3302 -0.0608 1.0798 C 0 0 0 0 0 0 -7.2048 0.5709 -0.3029 C 0 0 0 0 0 0 -5.9241 1.3940 -0.3734 C 0 0 0 0 0 0 -4.6782 0.5394 -0.0338 C 0 0 1 0 0 0 -4.6286 -0.2903 -0.7437 H 0 0 0 0 0 0 -3.3919 1.4070 -0.2121 C 0 0 0 0 0 0 -3.0689 1.7661 -1.6728 C 0 0 0 0 0 0 -3.6129 1.1285 -2.5723 O 0 0 0 0 0 0 -2.1030 2.8727 -1.9205 C 0 0 0 0 0 0 -1.9251 3.3405 -3.2432 C 0 0 0 0 0 0 -1.0167 4.3802 -3.5209 C 0 0 0 0 0 0 -0.2710 4.9605 -2.4789 C 0 0 0 0 0 0 -0.4312 4.4979 -1.1598 C 0 0 0 0 0 0 -1.3398 3.4579 -0.8798 C 0 0 0 0 0 0 -6.2869 -1.5767 2.8387 C 0 0 0 0 0 0 -7.5001 -2.5230 2.9688 C 0 0 2 0 0 0 -8.4365 -1.9851 2.8169 H 0 0 0 0 0 0 -7.5516 -3.1453 4.3534 C 0 0 0 0 0 0 -6.7609 -4.2740 4.6661 C 0 0 0 0 0 0 -6.8085 -4.8392 5.9552 C 0 0 0 0 0 0 -7.6449 -4.2792 6.9392 C 0 0 0 0 0 0 -8.4341 -3.1541 6.6342 C 0 0 0 0 0 0 -8.3874 -2.5879 5.3453 C 0 0 0 0 0 0 -7.3881 -3.5008 1.9598 O 0 0 0 0 0 0 -2.7087 -0.2250 1.7524 H 0 0 0 0 0 0 -3.6687 -1.1442 2.8100 H 0 0 0 0 0 0 -3.4448 -1.7126 1.1515 H 0 0 0 0 0 0 -8.2310 -0.6747 1.0715 H 0 0 0 0 0 0 -7.4967 0.7146 1.8297 H 0 0 0 0 0 0 -7.1968 -0.2036 -1.0727 H 0 0 0 0 0 0 -8.0716 1.2009 -0.5117 H 0 0 0 0 0 0 -5.9970 2.2494 0.3007 H 0 0 0 0 0 0 -5.8526 1.8142 -1.3781 H 0 0 0 0 0 0 -2.4946 0.8936 0.1209 H 0 0 0 0 0 0 -3.4789 2.3242 0.3702 H 0 0 0 0 0 0 -2.4868 2.9046 -4.0587 H 0 0 0 0 0 0 -0.8900 4.7316 -4.5356 H 0 0 0 0 0 0 0.4275 5.7574 -2.6937 H 0 0 0 0 0 0 0.1502 4.9427 -0.3643 H 0 0 0 0 0 0 -1.4227 3.1252 0.1431 H 0 0 0 0 0 0 -5.4313 -2.1992 3.0924 H 0 0 0 0 0 0 -6.3508 -0.8100 3.6124 H 0 0 0 0 0 0 -6.1157 -4.7143 3.9190 H 0 0 0 0 0 0 -6.2064 -5.7057 6.1905 H 0 0 0 0 0 0 -7.6842 -4.7156 7.9276 H 0 0 0 0 0 0 -9.0785 -2.7292 7.3912 H 0 0 0 0 0 0 -9.0024 -1.7266 5.1273 H 0 0 0 0 0 0 -8.0631 -4.1526 2.1095 H 0 0 0 0 0 0 -4.8301 -0.0838 1.3323 N 0 3 2 0 0 0 -4.9450 0.6813 1.9820 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00156931 > 2_R_52_18_4_3 > 7_S_52_9_6_8 > 19_R_27_21_18_20 > 52_R_7_2_1_53 > 58.9532 > 7.96779e-05 > 1 > 2_R_52_18_4_3 > 7_S_52_9_6_8 > 19_R_27_21_18_20 > 52_R_7_2_1_53 > 2_R_52_18_4_3 > 7_S_52_9_6_8 > 19_R_27_21_18_20 > 52_R_7_2_1_53 > ZINC00156931-20 $$$$ ZINC00206224 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.0210 7.0901 3.3669 C 0 0 0 0 0 0 -0.5848 7.8006 2.1014 C 0 0 0 0 0 0 0.0393 7.2876 1.0394 C 0 0 0 0 0 0 0.2566 8.3665 0.0795 C 0 0 0 0 0 0 0.7986 8.2947 -1.0242 O 0 0 0 0 0 0 -0.2738 9.4716 0.6543 N 0 0 0 0 0 0 -0.8092 9.1378 1.9046 N 0 0 0 0 0 0 -2.0960 9.7764 2.1719 C 0 0 0 0 0 0 -0.1159 10.8211 0.2188 C 0 0 0 0 0 0 -0.2805 11.1677 -1.1421 C 0 0 0 0 0 0 -0.1438 12.5063 -1.5587 C 0 0 0 0 0 0 0.1552 13.5108 -0.6186 C 0 0 0 0 0 0 0.3186 13.1756 0.7389 C 0 0 0 0 0 0 0.1822 11.8371 1.1560 C 0 0 0 0 0 0 0.4322 5.9683 0.8644 N 0 0 0 0 0 0 1.1508 5.4026 -0.2683 C 0 0 0 0 0 0 1.2063 3.8838 -0.2288 C 0 0 0 0 0 0 2.4586 3.2372 -0.2874 C 0 0 0 0 0 0 2.5349 1.8322 -0.2732 C 0 0 0 0 0 0 1.3580 1.0648 -0.2009 C 0 0 0 0 0 0 0.0987 1.6961 -0.1390 C 0 0 0 0 0 0 0.0232 3.1085 -0.1545 C 0 0 0 0 0 0 -1.1935 3.7268 -0.0933 O 0 0 0 0 0 0 -1.1569 0.8431 -0.0613 C 0 0 0 0 0 0 -1.8220 0.6499 -1.4083 C 0 0 0 0 0 0 -2.3637 -0.5021 -1.8331 C 0 0 0 0 0 0 -0.1781 6.5544 3.8041 H 0 0 0 0 0 0 -1.3939 7.7907 4.1139 H 0 0 0 0 0 0 -1.8075 6.3691 3.1431 H 0 0 0 0 0 0 -2.7622 9.1120 2.7222 H 0 0 0 0 0 0 -1.9536 10.6757 2.7711 H 0 0 0 0 0 0 -2.6074 10.0583 1.2501 H 0 0 0 0 0 0 -0.5105 10.4070 -1.8746 H 0 0 0 0 0 0 -0.2667 12.7601 -2.6016 H 0 0 0 0 0 0 0.2625 14.5371 -0.9398 H 0 0 0 0 0 0 0.5527 13.9445 1.4607 H 0 0 0 0 0 0 0.3189 11.5899 2.1987 H 0 0 0 0 0 0 0.3736 5.3632 1.6721 H 0 0 0 0 0 0 2.1576 5.8223 -0.2977 H 0 0 0 0 0 0 0.6646 5.6916 -1.2015 H 0 0 0 0 0 0 3.3682 3.8168 -0.3486 H 0 0 0 0 0 0 3.4966 1.3419 -0.3219 H 0 0 0 0 0 0 1.4233 -0.0134 -0.1964 H 0 0 0 0 0 0 -1.0975 4.6672 -0.0062 H 0 0 0 0 0 0 -0.9269 -0.1241 0.3866 H 0 0 0 0 0 0 -1.8698 1.3258 0.6080 H 0 0 0 0 0 0 -1.8643 1.5258 -2.0411 H 0 0 0 0 0 0 -2.3471 -1.3916 -1.2205 H 0 0 0 0 0 0 -2.8326 -0.5692 -2.8039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00206224 > 39.3297 > 6.01126e-05 > 1 > ZINC00206224-21 $$$$ ZINC00207177 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0451 -7.8671 -2.1688 C 0 0 0 0 0 0 0.6142 -7.6396 -3.6188 C 0 0 0 0 0 0 0.7227 -6.2516 -3.9032 O 0 0 0 0 0 0 0.4387 -5.8144 -5.1845 C 0 0 0 0 0 0 -0.0558 -6.6715 -6.2014 C 0 0 0 0 0 0 -0.3696 -6.1697 -7.4779 C 0 0 0 0 0 0 -0.1988 -4.8038 -7.7582 C 0 0 0 0 0 0 0.2918 -3.9422 -6.7616 C 0 0 0 0 0 0 0.6214 -4.4353 -5.4802 C 0 0 0 0 0 0 1.0970 -3.5681 -4.5532 N 0 0 0 0 0 0 2.2909 -3.8380 -3.7571 C 0 0 0 0 0 0 1.9668 -3.8199 -2.2540 C 0 0 0 0 0 0 0.0406 -2.3368 -2.6985 C 0 0 0 0 0 0 0.3723 -2.3527 -4.2004 C 0 0 0 0 0 0 1.0182 -2.4769 -0.4152 C 0 0 0 0 0 0 0.6791 -1.0565 -0.0029 C 0 0 0 0 0 0 -0.6545 -0.6946 0.2911 C 0 0 0 0 0 0 -0.9657 0.6305 0.6547 C 0 0 0 0 0 0 0.0550 1.5983 0.7272 C 0 0 0 0 0 0 1.3850 1.2390 0.4429 C 0 0 0 0 0 0 1.6999 -0.0847 0.0822 C 0 0 0 0 0 0 -0.2265 2.8851 1.0711 O 0 0 0 0 0 0 0.9785 -8.9240 -1.9080 H 0 0 0 0 0 0 2.0763 -7.5512 -2.0118 H 0 0 0 0 0 0 0.4085 -7.3143 -1.4783 H 0 0 0 0 0 0 -0.4147 -7.9779 -3.7517 H 0 0 0 0 0 0 1.2553 -8.2192 -4.2854 H 0 0 0 0 0 0 -0.2143 -7.7250 -6.0306 H 0 0 0 0 0 0 -0.7456 -6.8347 -8.2431 H 0 0 0 0 0 0 -0.4391 -4.4183 -8.7391 H 0 0 0 0 0 0 0.4309 -2.8979 -6.9992 H 0 0 0 0 0 0 3.0413 -3.0816 -3.9931 H 0 0 0 0 0 0 2.7390 -4.7935 -4.0378 H 0 0 0 0 0 0 2.8930 -3.9215 -1.6861 H 0 0 0 0 0 0 1.3456 -4.6791 -1.9957 H 0 0 0 0 0 0 -0.6993 -3.1093 -2.4802 H 0 0 0 0 0 0 -0.4204 -1.3795 -2.4520 H 0 0 0 0 0 0 0.9769 -1.4858 -4.4729 H 0 0 0 0 0 0 -0.5524 -2.2753 -4.7766 H 0 0 0 0 0 0 1.9115 -2.7784 0.1354 H 0 0 0 0 0 0 0.2246 -3.1643 -0.1154 H 0 0 0 0 0 0 -1.4519 -1.4234 0.2463 H 0 0 0 0 0 0 -1.9894 0.8964 0.8784 H 0 0 0 0 0 0 2.1646 1.9857 0.5104 H 0 0 0 0 0 0 2.7323 -0.3348 -0.1170 H 0 0 0 0 0 0 -1.1233 3.0507 1.3215 H 0 0 0 0 0 0 1.2596 -2.5689 -1.8754 N 0 3 0 0 0 0 1.8887 -1.8157 -2.1107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 47 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC00207177 > 38.7546 > 6.93944e-05 > 1 > ZINC00207177-22 $$$$ ZINC00209209 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.7222 10.9560 -8.7749 C 0 0 0 0 0 0 1.4728 9.9972 -7.8576 C 0 0 0 0 0 0 2.6940 9.9079 -7.9629 O 0 0 0 0 0 0 0.6792 9.2085 -6.8693 C 0 0 0 0 0 0 1.3464 8.2928 -6.0265 C 0 0 0 0 0 0 0.6330 7.5295 -5.0826 C 0 0 0 0 0 0 -0.7674 7.6656 -4.9557 C 0 0 0 0 0 0 -1.4352 8.5848 -5.7966 C 0 0 0 0 0 0 -0.7226 9.3469 -6.7441 C 0 0 0 0 0 0 -1.4542 6.9337 -4.0431 N 0 0 0 0 0 0 -2.6157 7.4626 -3.3292 C 0 0 0 0 0 0 -2.5345 7.1577 -1.8228 C 0 0 0 0 0 0 -1.0672 5.2303 -2.2829 C 0 0 0 0 0 0 -1.1598 5.5229 -3.7887 C 0 0 0 0 0 0 -2.3132 5.3674 -0.1336 C 0 0 0 0 0 0 -2.4830 3.8685 0.0558 C 0 0 0 0 0 0 -1.3633 3.1129 0.4708 C 0 0 0 0 0 0 -1.4556 1.7178 0.6143 C 0 0 0 0 0 0 -2.6685 1.0633 0.3419 C 0 0 0 0 0 0 -3.7969 1.8022 -0.0633 C 0 0 0 0 0 0 -3.7192 3.2144 -0.2017 C 0 0 0 0 0 0 -4.8827 3.9233 -0.5958 C 0 0 0 0 0 0 -6.0855 3.2394 -0.8571 C 0 0 0 0 0 0 -6.1462 1.8411 -0.7271 C 0 0 0 0 0 0 -5.0043 1.1246 -0.3280 C 0 0 0 0 0 0 0.2136 11.7225 -8.1913 H 0 0 0 0 0 0 1.4207 11.4485 -9.4515 H 0 0 0 0 0 0 -0.0102 10.4157 -9.3738 H 0 0 0 0 0 0 2.4191 8.1736 -6.1020 H 0 0 0 0 0 0 1.1897 6.8548 -4.4506 H 0 0 0 0 0 0 -2.5068 8.7064 -5.7442 H 0 0 0 0 0 0 -1.2726 10.0328 -7.3716 H 0 0 0 0 0 0 -3.5214 7.0339 -3.7622 H 0 0 0 0 0 0 -2.6920 8.5437 -3.4624 H 0 0 0 0 0 0 -3.4633 7.4693 -1.3420 H 0 0 0 0 0 0 -1.7336 7.7485 -1.3737 H 0 0 0 0 0 0 -0.1802 5.7117 -1.8669 H 0 0 0 0 0 0 -0.9384 4.1561 -2.1426 H 0 0 0 0 0 0 -1.9540 4.9233 -4.2373 H 0 0 0 0 0 0 -0.2437 5.2021 -4.2868 H 0 0 0 0 0 0 -3.1314 5.8770 0.3779 H 0 0 0 0 0 0 -1.4001 5.7145 0.3540 H 0 0 0 0 0 0 -0.4174 3.5910 0.6850 H 0 0 0 0 0 0 -0.5968 1.1437 0.9349 H 0 0 0 0 0 0 -2.7301 -0.0106 0.4541 H 0 0 0 0 0 0 -4.9025 4.9966 -0.6891 H 0 0 0 0 0 0 -6.9724 3.7849 -1.1487 H 0 0 0 0 0 0 -7.0713 1.3163 -0.9228 H 0 0 0 0 0 0 -5.0639 0.0502 -0.2218 H 0 0 0 0 0 0 -2.2822 5.7154 -1.5757 N 0 3 0 0 0 0 -3.0519 5.2178 -2.0004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 50 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00209209 > 50.6788 > 5.72315e-05 > 1 > ZINC00209209-23 $$$$ ZINC00209359 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.5116 6.9947 -0.4863 C 0 0 0 0 0 0 -2.8218 7.7877 -1.5975 C 0 0 0 0 0 0 -1.4164 7.6169 -1.4591 O 0 0 0 0 0 0 -0.5843 8.2933 -2.3260 C 0 0 0 0 0 0 -1.0449 9.0534 -3.4297 C 0 0 0 0 0 0 -0.1304 9.6981 -4.2833 C 0 0 0 0 0 0 1.2516 9.5944 -4.0471 C 0 0 0 0 0 0 1.7210 8.8434 -2.9546 C 0 0 0 0 0 0 0.8086 8.1916 -2.0963 C 0 0 0 0 0 0 1.3348 7.3901 -0.9167 C 0 0 0 0 0 0 2.5551 5.3426 -0.2934 C 0 0 0 0 0 0 2.9871 3.9370 -0.7469 C 0 0 0 0 0 0 1.8320 3.1301 -1.1349 N 0 0 0 0 0 0 0.9453 3.7600 -2.1128 C 0 0 0 0 0 0 0.5089 5.1617 -1.6577 C 0 0 0 0 0 0 1.6307 1.8722 -0.6690 C 0 0 0 0 0 0 0.3269 1.4076 -0.3861 C 0 0 0 0 0 0 0.1195 0.1036 0.1028 C 0 0 0 0 0 0 1.2081 -0.7698 0.3183 C 0 0 0 0 0 0 2.5141 -0.3068 0.0360 C 0 0 0 0 0 0 2.7208 0.9998 -0.4502 C 0 0 0 0 0 0 0.9445 -2.1448 0.8363 C 0 0 0 0 0 0 -0.1811 -2.5552 1.1104 O 0 0 0 0 0 0 2.1359 -3.0759 1.0306 C 0 0 0 0 0 0 -3.2048 7.3491 0.4980 H 0 0 0 0 0 0 -4.5953 7.0986 -0.5518 H 0 0 0 0 0 0 -3.2756 5.9328 -0.5527 H 0 0 0 0 0 0 -3.0898 8.8427 -1.5165 H 0 0 0 0 0 0 -3.1585 7.4226 -2.5691 H 0 0 0 0 0 0 -2.0971 9.1612 -3.6489 H 0 0 0 0 0 0 -0.4922 10.2794 -5.1205 H 0 0 0 0 0 0 1.9479 10.1006 -4.7023 H 0 0 0 0 0 0 2.7866 8.7894 -2.7813 H 0 0 0 0 0 0 0.6183 7.3897 -0.0930 H 0 0 0 0 0 0 2.2189 7.9060 -0.5381 H 0 0 0 0 0 0 2.0169 5.2687 0.6539 H 0 0 0 0 0 0 3.4433 5.9477 -0.1039 H 0 0 0 0 0 0 3.5370 3.4617 0.0678 H 0 0 0 0 0 0 3.6770 3.9969 -1.5906 H 0 0 0 0 0 0 1.4794 3.8261 -3.0625 H 0 0 0 0 0 0 0.0681 3.1458 -2.3212 H 0 0 0 0 0 0 -0.1614 5.0828 -0.7996 H 0 0 0 0 0 0 -0.0642 5.6178 -2.4649 H 0 0 0 0 0 0 -0.5352 2.0428 -0.5197 H 0 0 0 0 0 0 -0.8881 -0.2280 0.3157 H 0 0 0 0 0 0 3.3744 -0.9434 0.1826 H 0 0 0 0 0 0 3.7312 1.3100 -0.6709 H 0 0 0 0 0 0 2.8295 -2.6603 1.7607 H 0 0 0 0 0 0 1.7961 -4.0455 1.3948 H 0 0 0 0 0 0 2.6577 -3.2293 0.0866 H 0 0 0 0 0 0 1.6858 6.0008 -1.3030 N 0 3 0 0 0 0 2.2340 6.0680 -2.1473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 51 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00209359 > 39.8411 > 6.23401e-05 > 1 > ZINC00209359-24 $$$$ ZINC00209567 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.5082 0.2632 3.8182 C 0 0 0 0 0 0 -2.3812 1.0403 3.1632 C 0 0 0 0 0 0 -1.8921 0.6400 1.9035 C 0 0 0 0 0 0 -0.8459 1.3561 1.2864 C 0 0 0 0 0 0 -0.2797 2.4658 1.9470 C 0 0 0 0 0 0 -0.7660 2.8637 3.2069 C 0 0 0 0 0 0 -1.8250 2.1562 3.8269 C 0 0 0 0 0 0 -2.3570 2.4889 5.0536 O 0 0 0 0 0 0 -1.7711 3.5590 5.7813 C 0 0 0 0 0 0 -0.3385 0.9421 -0.0815 C 0 0 0 0 0 0 -2.3578 1.6508 -1.3507 C 0 0 0 0 0 0 -2.8808 2.6548 -2.3901 C 0 0 0 0 0 0 -2.1105 2.5905 -3.6325 N 0 0 0 0 0 0 -0.6620 2.7051 -3.4689 C 0 0 0 0 0 0 -0.1367 1.7104 -2.4185 C 0 0 0 0 0 0 -2.7017 2.5329 -4.8521 C 0 0 0 0 0 0 -2.1809 3.2643 -5.9438 C 0 0 0 0 0 0 -2.7931 3.2040 -7.2118 C 0 0 0 0 0 0 -3.9417 2.4052 -7.4175 C 0 0 0 0 0 0 -4.4595 1.6719 -6.3275 C 0 0 0 0 0 0 -3.8491 1.7354 -5.0603 C 0 0 0 0 0 0 -4.6200 2.3109 -8.7440 C 0 0 0 0 0 0 -5.6039 1.6030 -8.9466 O 0 0 0 0 0 0 -4.0567 3.1367 -9.8950 C 0 0 0 0 0 0 -3.1808 -0.1325 4.7805 H 0 0 0 0 0 0 -4.3630 0.9164 3.9970 H 0 0 0 0 0 0 -3.8409 -0.5733 3.2039 H 0 0 0 0 0 0 -2.3278 -0.2228 1.4191 H 0 0 0 0 0 0 0.5365 3.0216 1.5076 H 0 0 0 0 0 0 -0.3078 3.7168 3.6850 H 0 0 0 0 0 0 -0.7186 3.3678 5.9952 H 0 0 0 0 0 0 -1.8670 4.5049 5.2467 H 0 0 0 0 0 0 -2.2855 3.6679 6.7361 H 0 0 0 0 0 0 -0.5801 -0.1042 -0.2794 H 0 0 0 0 0 0 0.7511 1.0089 -0.0666 H 0 0 0 0 0 0 -2.5726 0.6325 -1.6804 H 0 0 0 0 0 0 -2.9022 1.8015 -0.4176 H 0 0 0 0 0 0 -2.8085 3.6707 -1.9973 H 0 0 0 0 0 0 -3.9455 2.4907 -2.5625 H 0 0 0 0 0 0 -0.4184 3.7309 -3.1863 H 0 0 0 0 0 0 -0.1499 2.5159 -4.4145 H 0 0 0 0 0 0 0.9250 1.8961 -2.2469 H 0 0 0 0 0 0 -0.2193 0.6933 -2.8071 H 0 0 0 0 0 0 -1.3162 3.8996 -5.8233 H 0 0 0 0 0 0 -2.3668 3.7839 -8.0173 H 0 0 0 0 0 0 -5.3351 1.0509 -6.4629 H 0 0 0 0 0 0 -4.2727 1.1444 -4.2629 H 0 0 0 0 0 0 -3.0325 2.8370 -10.1139 H 0 0 0 0 0 0 -4.6569 2.9843 -10.7921 H 0 0 0 0 0 0 -4.0753 4.1977 -9.6479 H 0 0 0 0 0 0 -0.8937 1.8150 -1.1447 N 0 3 0 0 0 0 -0.7727 2.7644 -0.8242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 51 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00209567 > 44.2782 > 9.15454e-05 > 1 > ZINC00209567-25 $$$$ ZINC00210853 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.3801 2.6021 6.2395 C 0 0 0 0 0 0 -2.4607 2.6736 5.1504 C 0 0 0 0 0 0 -3.0984 4.0688 5.0741 C 0 0 0 0 0 0 -1.9189 2.2316 3.7968 C 0 0 0 0 0 0 -2.4480 1.0876 3.1639 C 0 0 0 0 0 0 -1.9486 0.6695 1.9161 C 0 0 0 0 0 0 -0.9160 1.3971 1.2864 C 0 0 0 0 0 0 -0.3778 2.5366 1.9219 C 0 0 0 0 0 0 -0.8797 2.9514 3.1698 C 0 0 0 0 0 0 -0.3924 0.9667 -0.0695 C 0 0 0 0 0 0 -2.3976 1.6576 -1.3689 C 0 0 0 0 0 0 -2.9112 2.6534 -2.4208 C 0 0 0 0 0 0 -2.1259 2.5838 -3.6536 N 0 0 0 0 0 0 -0.6797 2.7039 -3.4733 C 0 0 0 0 0 0 -0.1636 1.7181 -2.4100 C 0 0 0 0 0 0 -2.7024 2.5190 -4.8798 C 0 0 0 0 0 0 -2.1703 3.2463 -5.9688 C 0 0 0 0 0 0 -2.7673 3.1785 -7.2436 C 0 0 0 0 0 0 -3.9117 2.3761 -7.4590 C 0 0 0 0 0 0 -4.4407 1.6469 -6.3717 C 0 0 0 0 0 0 -3.8454 1.7179 -5.0977 C 0 0 0 0 0 0 -4.5741 2.2740 -8.7930 C 0 0 0 0 0 0 -5.5545 1.5636 -9.0036 O 0 0 0 0 0 0 -3.9983 3.0947 -9.9415 C 0 0 0 0 0 0 -0.5535 3.2835 6.0382 H 0 0 0 0 0 0 -1.7897 2.8630 7.2159 H 0 0 0 0 0 0 -0.9691 1.5949 6.3170 H 0 0 0 0 0 0 -3.2499 1.9770 5.4385 H 0 0 0 0 0 0 -2.3702 4.8345 4.8063 H 0 0 0 0 0 0 -3.8975 4.0943 4.3328 H 0 0 0 0 0 0 -3.5339 4.3524 6.0329 H 0 0 0 0 0 0 -3.2372 0.5215 3.6397 H 0 0 0 0 0 0 -2.3676 -0.2155 1.4576 H 0 0 0 0 0 0 0.4273 3.1012 1.4732 H 0 0 0 0 0 0 -0.4600 3.8225 3.6538 H 0 0 0 0 0 0 -0.6312 -0.0818 -0.2588 H 0 0 0 0 0 0 0.6968 1.0354 -0.0422 H 0 0 0 0 0 0 -2.6046 0.6366 -1.6950 H 0 0 0 0 0 0 -2.9530 1.8116 -0.4428 H 0 0 0 0 0 0 -2.8467 3.6720 -2.0334 H 0 0 0 0 0 0 -3.9732 2.4848 -2.6048 H 0 0 0 0 0 0 -0.4426 3.7323 -3.1948 H 0 0 0 0 0 0 -0.1557 2.5100 -4.4115 H 0 0 0 0 0 0 0.8951 1.9090 -2.2263 H 0 0 0 0 0 0 -0.2378 0.6981 -2.7926 H 0 0 0 0 0 0 -1.3085 3.8841 -5.8411 H 0 0 0 0 0 0 -2.3328 3.7555 -8.0467 H 0 0 0 0 0 0 -5.3133 1.0232 -6.5144 H 0 0 0 0 0 0 -4.2770 1.1297 -4.3024 H 0 0 0 0 0 0 -2.9709 2.7958 -10.1462 H 0 0 0 0 0 0 -4.5871 2.9362 -10.8450 H 0 0 0 0 0 0 -4.0219 4.1569 -9.7003 H 0 0 0 0 0 0 -0.9368 1.8286 -1.1466 N 0 3 0 0 0 0 -0.8232 2.7804 -0.8303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 53 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00210853 > 41.3446 > 8.67586e-05 > 1 > ZINC00210853-26 $$$$ ZINC00272905 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.5866 -7.7823 -9.3555 C 0 0 0 0 0 0 -0.4220 -6.8646 -8.6739 C 0 0 0 0 0 0 -1.5758 -6.8323 -9.0959 O 0 0 0 0 0 0 0.0474 -6.0444 -7.5182 C 0 0 0 0 0 0 -0.8594 -5.1656 -6.8862 C 0 0 0 0 0 0 -0.4546 -4.3744 -5.7941 C 0 0 0 0 0 0 0.8685 -4.4449 -5.3042 C 0 0 0 0 0 0 1.7755 -5.3272 -5.9342 C 0 0 0 0 0 0 1.3723 -6.1171 -7.0295 C 0 0 0 0 0 0 1.2574 -3.6862 -4.2489 N 0 0 0 0 0 0 2.2145 -4.1635 -3.2518 C 0 0 0 0 0 0 1.7255 -3.8727 -1.8217 C 0 0 0 0 0 0 0.3419 -2.0140 -2.6627 C 0 0 0 0 0 0 0.8400 -2.2928 -4.0896 C 0 0 0 0 0 0 0.9758 -2.1149 -0.2590 C 0 0 0 0 0 0 0.9930 -0.6157 -0.0276 C 0 0 0 0 0 0 -0.2116 0.1163 0.0082 C 0 0 0 0 0 0 -0.1879 1.5111 0.1990 C 0 0 0 0 0 0 1.0346 2.2043 0.3641 C 0 0 0 0 0 0 2.2352 1.4556 0.3389 C 0 0 0 0 0 0 2.2176 0.0608 0.1468 C 0 0 0 0 0 0 1.0558 3.5490 0.5425 N 0 0 0 0 0 0 -0.0965 4.4086 0.2760 C 0 0 0 0 0 0 2.2235 4.2671 1.0513 C 0 0 0 0 0 0 0.9600 -8.5269 -8.6534 H 0 0 0 0 0 0 0.1135 -8.3038 -10.1877 H 0 0 0 0 0 0 1.4241 -7.2052 -9.7460 H 0 0 0 0 0 0 -1.8793 -5.0968 -7.2408 H 0 0 0 0 0 0 -1.1884 -3.7301 -5.3349 H 0 0 0 0 0 0 2.8005 -5.3985 -5.6022 H 0 0 0 0 0 0 2.0990 -6.7731 -7.4861 H 0 0 0 0 0 0 3.1807 -3.6895 -3.4342 H 0 0 0 0 0 0 2.3745 -5.2388 -3.3533 H 0 0 0 0 0 0 2.5086 -4.1448 -1.1118 H 0 0 0 0 0 0 0.8635 -4.5041 -1.5964 H 0 0 0 0 0 0 -0.5999 -2.5387 -2.4915 H 0 0 0 0 0 0 0.1303 -0.9479 -2.5699 H 0 0 0 0 0 0 1.6946 -1.6533 -4.3186 H 0 0 0 0 0 0 0.0724 -2.0128 -4.8126 H 0 0 0 0 0 0 1.6832 -2.5671 0.4390 H 0 0 0 0 0 0 -0.0047 -2.5293 -0.0158 H 0 0 0 0 0 0 -1.1675 -0.3756 -0.1040 H 0 0 0 0 0 0 -1.1292 2.0398 0.2320 H 0 0 0 0 0 0 3.1904 1.9448 0.4613 H 0 0 0 0 0 0 3.1578 -0.4720 0.1433 H 0 0 0 0 0 0 -0.8196 4.3426 1.0901 H 0 0 0 0 0 0 0.1909 5.4557 0.1688 H 0 0 0 0 0 0 -0.5934 4.1218 -0.6516 H 0 0 0 0 0 0 2.9671 4.3969 0.2640 H 0 0 0 0 0 0 1.9627 5.2564 1.4305 H 0 0 0 0 0 0 2.6858 3.7255 1.8777 H 0 0 0 0 0 0 1.3487 -2.4454 -1.6563 N 0 3 0 0 0 0 2.1803 -1.9116 -1.8626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 52 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 52 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00272905 > 47.1971 > 3.78736e-05 > 1 > ZINC00272905-27 $$$$ ZINC00275611 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.2987 5.0099 5.2367 C 0 0 0 0 0 0 9.6731 4.3159 4.0128 C 0 0 0 0 0 0 7.9110 2.9901 5.2415 C 0 0 0 0 0 0 8.5278 1.6066 4.9800 C 0 0 0 0 0 0 7.3348 5.1723 4.1917 C 0 0 0 0 0 0 6.2372 4.9387 3.1597 C 0 0 0 0 0 0 6.3582 3.9509 2.4362 O 0 0 0 0 0 0 5.2347 5.8314 3.1037 N 0 0 0 0 0 0 4.0926 5.8348 2.2530 C 0 0 0 0 0 0 3.3970 7.0548 2.1163 C 0 0 0 0 0 0 2.2462 7.1338 1.3101 C 0 0 0 0 0 0 1.7689 5.9909 0.6376 C 0 0 0 0 0 0 2.4441 4.7647 0.7810 C 0 0 0 0 0 0 3.6020 4.6866 1.5820 C 0 0 0 0 0 0 1.9966 3.6687 0.1498 N 0 0 0 0 0 0 0.8121 3.0316 0.1877 C 0 0 0 0 0 0 0.8479 1.6210 0.1515 C 0 0 0 0 0 0 -0.3382 0.8671 0.1965 C 0 0 0 0 0 0 -1.5783 1.5213 0.2782 C 0 0 0 0 0 0 -1.6251 2.9265 0.3082 C 0 0 0 0 0 0 -0.4434 3.6996 0.2577 C 0 0 0 0 0 0 -0.6261 5.2185 0.2781 C 0 0 0 0 0 0 0.5349 6.0805 -0.2394 C 0 0 0 0 0 0 11.3361 5.2783 5.0303 H 0 0 0 0 0 0 9.7780 5.9308 5.5012 H 0 0 0 0 0 0 10.3115 4.3639 6.1150 H 0 0 0 0 0 0 10.2353 3.4120 3.7761 H 0 0 0 0 0 0 9.7865 4.9565 3.1362 H 0 0 0 0 0 0 8.2111 3.3607 6.2225 H 0 0 0 0 0 0 6.8272 2.8647 5.2861 H 0 0 0 0 0 0 8.1738 0.8871 5.7203 H 0 0 0 0 0 0 8.2502 1.2186 3.9987 H 0 0 0 0 0 0 9.6160 1.6153 5.0492 H 0 0 0 0 0 0 7.8703 6.0788 3.9048 H 0 0 0 0 0 0 6.9086 5.3464 5.1812 H 0 0 0 0 0 0 5.3004 6.6370 3.7079 H 0 0 0 0 0 0 3.7361 7.9486 2.6197 H 0 0 0 0 0 0 1.7298 8.0774 1.2088 H 0 0 0 0 0 0 4.0863 3.7286 1.6849 H 0 0 0 0 0 0 2.7440 3.0272 -0.0617 H 0 0 0 0 0 0 1.7894 1.0958 0.0915 H 0 0 0 0 0 0 -0.2967 -0.2119 0.1683 H 0 0 0 0 0 0 -2.4935 0.9475 0.3132 H 0 0 0 0 0 0 -2.5870 3.4149 0.3659 H 0 0 0 0 0 0 -0.8678 5.5137 1.2993 H 0 0 0 0 0 0 -1.5063 5.4519 -0.3217 H 0 0 0 0 0 0 0.2110 7.1194 -0.3026 H 0 0 0 0 0 0 0.7976 5.7815 -1.2550 H 0 0 0 0 0 0 8.2309 3.9870 4.1820 N 0 3 0 0 0 0 7.9226 3.5540 3.3096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 49 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 49 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00275611 > 11.4405 > 9.44943e-05 > 1 > ZINC00275611-28 $$$$ ZINC00292028 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.0648 -7.8330 -2.1139 C 0 0 0 0 0 0 0.6328 -7.6424 -3.5689 C 0 0 0 0 0 0 0.7359 -6.2612 -3.8872 O 0 0 0 0 0 0 0.4489 -5.8567 -5.1785 C 0 0 0 0 0 0 -0.0419 -6.7406 -6.1740 C 0 0 0 0 0 0 -0.3591 -6.2713 -7.4620 C 0 0 0 0 0 0 -0.1953 -4.9118 -7.7753 C 0 0 0 0 0 0 0.2917 -4.0239 -6.8003 C 0 0 0 0 0 0 0.6245 -4.4843 -5.5075 C 0 0 0 0 0 0 1.0962 -3.5926 -4.6020 N 0 0 0 0 0 0 2.2931 -3.8369 -3.8023 C 0 0 0 0 0 0 1.9715 -3.7860 -2.2994 C 0 0 0 0 0 0 0.0345 -2.3277 -2.7735 C 0 0 0 0 0 0 0.3626 -2.3754 -4.2756 C 0 0 0 0 0 0 1.0178 -2.4097 -0.4889 C 0 0 0 0 0 0 0.6613 -0.9861 -0.0956 C 0 0 0 0 0 0 -0.6800 -0.6314 0.1636 C 0 0 0 0 0 0 -1.0064 0.6917 0.5221 C 0 0 0 0 0 0 -0.0018 1.6812 0.6326 C 0 0 0 0 0 0 1.3403 1.3140 0.3778 C 0 0 0 0 0 0 1.6720 -0.0077 0.0184 C 0 0 0 0 0 0 -0.3468 3.0692 1.0070 N 0 3 0 0 0 0 -1.5263 3.3331 1.2119 O 0 0 0 0 0 0 0.5636 3.8868 1.0832 O 0 5 0 0 0 0 2.0949 -7.5097 -1.9648 H 0 0 0 0 0 0 0.4261 -7.2662 -1.4368 H 0 0 0 0 0 0 1.0023 -8.8835 -1.8277 H 0 0 0 0 0 0 -0.3948 -7.9878 -3.6932 H 0 0 0 0 0 0 1.2759 -8.2356 -4.2214 H 0 0 0 0 0 0 -0.1951 -7.7905 -5.9778 H 0 0 0 0 0 0 -0.7323 -6.9565 -8.2106 H 0 0 0 0 0 0 -0.4383 -4.5514 -8.7651 H 0 0 0 0 0 0 0.4252 -2.9849 -7.0632 H 0 0 0 0 0 0 3.0388 -3.0822 -4.0575 H 0 0 0 0 0 0 2.7459 -4.7962 -4.0617 H 0 0 0 0 0 0 2.8995 -3.8694 -1.7315 H 0 0 0 0 0 0 1.3562 -4.6430 -2.0204 H 0 0 0 0 0 0 -0.6986 -3.1012 -2.5359 H 0 0 0 0 0 0 -0.4342 -1.3690 -2.5484 H 0 0 0 0 0 0 0.9594 -1.5104 -4.5701 H 0 0 0 0 0 0 -0.5641 -2.3193 -4.8510 H 0 0 0 0 0 0 1.9155 -2.6925 0.0646 H 0 0 0 0 0 0 0.2335 -3.1012 -0.1740 H 0 0 0 0 0 0 -1.4729 -1.3643 0.0988 H 0 0 0 0 0 0 -2.0377 0.9514 0.7211 H 0 0 0 0 0 0 2.1233 2.0554 0.4667 H 0 0 0 0 0 0 2.7108 -0.2537 -0.1540 H 0 0 0 0 0 0 1.2573 -2.5307 -1.9480 N 0 3 0 0 0 0 1.8822 -1.7811 -2.2040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 48 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 48 49 1 0 0 0 M CHG 3 22 1 24 -1 48 1 M END > ZINC00292028 > 56.3758 > 8.24925e-05 > 1 > ZINC00292028-29 $$$$ ZINC00352575 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 8.9913 -0.7156 3.8885 C 0 0 0 0 0 0 7.4989 -0.8557 3.9987 C 0 0 0 0 0 0 6.8339 -0.8172 2.8901 N 0 0 0 0 0 0 5.4874 -0.9364 2.8770 N 0 0 0 0 0 0 4.7564 -0.9094 1.7562 C 0 0 0 0 0 0 5.2234 -0.7850 0.6229 O 0 0 0 0 0 0 3.2445 -1.0423 1.8788 C 0 0 0 0 0 0 1.7304 -1.8976 0.0879 C 0 0 0 0 0 0 1.3295 -1.7058 -1.3858 C 0 0 0 0 0 0 0.8703 -0.3408 -1.6521 N 0 0 0 0 0 0 1.7723 0.7163 -1.1880 C 0 0 0 0 0 0 2.1498 0.5305 0.2901 C 0 0 0 0 0 0 -0.1936 -0.0790 -2.4519 C 0 0 0 0 0 0 -0.4960 -0.9174 -3.5511 C 0 0 0 0 0 0 -1.6023 -0.6439 -4.3788 C 0 0 0 0 0 0 -2.4208 0.4684 -4.1173 C 0 0 0 0 0 0 -2.1322 1.3085 -3.0279 C 0 0 0 0 0 0 -1.0252 1.0375 -2.2002 C 0 0 0 0 0 0 -3.4840 0.7292 -4.9106 F 0 0 0 0 0 0 6.9385 -1.0210 5.3382 C 0 0 0 0 0 0 7.5706 -1.1077 6.5507 C 0 0 0 0 0 0 6.5583 -1.2614 7.5380 C 0 0 0 0 0 0 5.3718 -1.2584 6.8645 C 0 0 0 0 0 0 5.5830 -1.1135 5.5266 O 0 0 0 0 0 0 9.3433 0.1430 4.4607 H 0 0 0 0 0 0 9.4927 -1.6058 4.2691 H 0 0 0 0 0 0 9.3110 -0.5749 2.8548 H 0 0 0 0 0 0 5.0766 -1.0477 3.7982 H 0 0 0 0 0 0 2.8516 -0.3236 2.5999 H 0 0 0 0 0 0 3.0244 -2.0411 2.2590 H 0 0 0 0 0 0 0.8395 -1.8758 0.7182 H 0 0 0 0 0 0 2.1854 -2.8817 0.2126 H 0 0 0 0 0 0 0.5493 -2.4293 -1.6308 H 0 0 0 0 0 0 2.1730 -1.9270 -2.0428 H 0 0 0 0 0 0 2.6719 0.6909 -1.8064 H 0 0 0 0 0 0 1.3483 1.7099 -1.3384 H 0 0 0 0 0 0 1.2768 0.7081 0.9208 H 0 0 0 0 0 0 2.9019 1.2710 0.5683 H 0 0 0 0 0 0 0.1214 -1.7696 -3.7917 H 0 0 0 0 0 0 -1.8260 -1.2830 -5.2206 H 0 0 0 0 0 0 -2.7674 2.1595 -2.8304 H 0 0 0 0 0 0 -0.8437 1.6934 -1.3629 H 0 0 0 0 0 0 8.6384 -1.0659 6.7135 H 0 0 0 0 0 0 6.6840 -1.3613 8.6074 H 0 0 0 0 0 0 4.3395 -1.3450 7.1740 H 0 0 0 0 0 0 2.6691 -0.8381 0.5273 N 0 3 0 0 0 0 3.5007 -0.9137 -0.0574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 46 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00352575 > 16.493 > 0.000103459 > 1 > ZINC00352575-30 $$$$ ZINC00390294 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -9.2209 -0.6537 -0.3239 C 0 0 0 0 0 0 -8.2592 -1.6829 -0.1425 O 0 0 0 0 0 0 -6.9281 -1.3320 -0.0649 C 0 0 0 0 0 0 -6.0118 -2.3799 0.1305 C 0 0 0 0 0 0 -4.6198 -2.1367 0.2252 C 0 0 0 0 0 0 -4.1516 -0.8032 0.1207 C 0 0 0 0 0 0 -5.0566 0.2701 -0.0816 C 0 0 0 0 0 0 -6.4437 -0.0073 -0.1713 C 0 0 0 0 0 0 -4.5372 1.5481 -0.1753 O 0 0 0 0 0 0 -5.4117 2.6276 -0.4702 C 0 0 0 0 0 0 -2.6909 -0.5264 0.2194 C 0 0 0 0 0 0 -2.0747 -0.6351 1.2842 O 0 0 0 0 0 0 -2.0139 -0.1268 -1.0259 C 0 0 0 0 0 0 -0.7236 0.3243 -1.2616 C 0 0 0 0 0 0 -0.6198 0.5601 -2.6725 C 0 0 0 0 0 0 0.3719 1.0152 -3.5715 C 0 0 0 0 0 0 0.1009 1.1219 -4.9548 C 0 0 0 0 0 0 -1.1691 0.7746 -5.4647 C 0 0 0 0 0 0 -2.1750 0.3190 -4.5894 C 0 0 0 0 0 0 -1.8806 0.2226 -3.2193 C 0 0 0 0 0 0 -2.7187 -0.1972 -2.2114 O 0 0 0 0 0 0 0.3539 0.5503 -0.3780 N 0 0 0 0 0 0 -3.6914 -3.1459 0.3973 O 0 0 0 0 0 0 -4.1542 -4.4751 0.5885 C 0 0 0 0 0 0 -10.2171 -1.0946 -0.3563 H 0 0 0 0 0 0 -9.2032 0.0589 0.5018 H 0 0 0 0 0 0 -9.0650 -0.1236 -1.2645 H 0 0 0 0 0 0 -6.4147 -3.3783 0.2010 H 0 0 0 0 0 0 -7.1414 0.7993 -0.3197 H 0 0 0 0 0 0 -4.8305 3.5457 -0.5549 H 0 0 0 0 0 0 -5.9274 2.4764 -1.4195 H 0 0 0 0 0 0 -6.1448 2.7751 0.3239 H 0 0 0 0 0 0 1.3410 1.2825 -3.1808 H 0 0 0 0 0 0 0.8718 1.4724 -5.6280 H 0 0 0 0 0 0 -1.3686 0.8582 -6.5245 H 0 0 0 0 0 0 -3.1539 0.0465 -4.9530 H 0 0 0 0 0 0 0.2787 0.2833 0.5977 H 0 0 0 0 0 0 1.2837 0.7609 -0.7119 H 0 0 0 0 0 0 -4.6844 -4.8430 -0.2908 H 0 0 0 0 0 0 -3.3000 -5.1313 0.7554 H 0 0 0 0 0 0 -4.8026 -4.5509 1.4625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00390294 > 84.9524 > 0.000121453 > 1 > ZINC00390294-31 $$$$ ZINC00422080 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.5298 8.9902 1.1065 C 0 0 0 0 0 0 -3.2365 9.2620 0.3237 C 0 0 0 0 0 0 -2.5174 8.0145 0.0261 N 0 0 0 0 0 0 -1.4971 7.6541 1.0241 C 0 0 0 0 0 0 -0.1046 8.1670 0.6251 C 0 0 0 0 0 0 -2.7476 7.3349 -1.1283 C 0 0 0 0 0 0 -3.5163 7.7506 -1.9965 O 0 0 0 0 0 0 -2.0605 6.0433 -1.3483 C 0 0 0 0 0 0 -2.1319 4.8223 -0.7064 C 0 0 0 0 0 0 -1.2302 3.8535 -1.3012 C 0 0 0 0 0 0 -0.9147 2.5099 -1.0048 C 0 0 0 0 0 0 0.0252 1.8018 -1.7780 C 0 0 0 0 0 0 0.3301 0.4606 -1.4676 C 0 0 0 0 0 0 1.2669 -0.2605 -2.2307 C 0 0 0 0 0 0 1.8994 0.3871 -3.3186 C 0 0 0 0 0 0 1.5916 1.7268 -3.6243 C 0 0 0 0 0 0 0.6555 2.4560 -2.8660 C 0 0 0 0 0 0 0.3896 3.7379 -3.1926 N 0 0 0 0 0 0 -0.5271 4.3898 -2.4202 C 0 0 0 0 0 0 -0.9873 6.0545 -2.7208 S 0 0 0 0 0 0 1.5027 -1.5646 -1.8561 O 0 0 0 0 0 0 2.4403 -2.3222 -2.6073 C 0 0 0 0 0 0 2.5224 -3.7240 -2.0008 C 0 0 0 0 0 0 -2.9455 4.4776 0.3925 N 0 0 0 0 0 0 -4.3268 8.4843 2.0506 H 0 0 0 0 0 0 -5.0473 9.9225 1.3336 H 0 0 0 0 0 0 -5.2141 8.3669 0.5296 H 0 0 0 0 0 0 -2.5964 9.9353 0.8952 H 0 0 0 0 0 0 -3.4689 9.8075 -0.5933 H 0 0 0 0 0 0 -1.7681 8.0762 1.9927 H 0 0 0 0 0 0 -1.4610 6.5805 1.1986 H 0 0 0 0 0 0 0.6311 7.9252 1.3925 H 0 0 0 0 0 0 0.2369 7.7188 -0.3083 H 0 0 0 0 0 0 -0.1026 9.2498 0.4955 H 0 0 0 0 0 0 -1.4023 2.0270 -0.1716 H 0 0 0 0 0 0 -0.1546 -0.0302 -0.6364 H 0 0 0 0 0 0 2.6248 -0.1180 -3.9368 H 0 0 0 0 0 0 2.0814 2.2089 -4.4574 H 0 0 0 0 0 0 2.1263 -2.3916 -3.6500 H 0 0 0 0 0 0 3.4239 -1.8508 -2.5758 H 0 0 0 0 0 0 2.8445 -3.6802 -0.9603 H 0 0 0 0 0 0 1.5516 -4.2190 -2.0307 H 0 0 0 0 0 0 3.2329 -4.3449 -2.5465 H 0 0 0 0 0 0 -3.7120 5.0922 0.6357 H 0 0 0 0 0 0 -3.1148 3.5060 0.6089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC00422080 > 29.1673 > 3.88966e-05 > 1 > ZINC00422080-32 $$$$ ZINC00422081 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.6689 6.0757 1.1679 C 0 0 0 0 0 0 4.5272 5.5481 0.2973 C 0 0 0 0 0 0 4.2847 4.1940 0.6509 O 0 0 0 0 0 0 3.2893 3.5135 -0.0144 C 0 0 0 0 0 0 2.4808 4.0714 -1.0333 C 0 0 0 0 0 0 1.4858 3.2938 -1.6563 C 0 0 0 0 0 0 1.2664 1.9520 -1.2896 C 0 0 0 0 0 0 2.0794 1.3989 -0.2688 C 0 0 0 0 0 0 3.0769 2.1733 0.3584 C 0 0 0 0 0 0 1.8791 0.0591 0.1153 C 0 0 0 0 0 0 0.8836 -0.7296 -0.5011 C 0 0 0 0 0 0 0.4502 -2.1039 -0.3298 C 0 0 0 0 0 0 -0.6102 -2.4108 -1.1615 C 0 0 0 0 0 0 -1.0614 -1.1084 -2.2290 S 0 0 0 0 0 0 0.1396 -0.0525 -1.5118 C 0 0 0 0 0 0 0.3025 1.2419 -1.9118 N 0 0 0 0 0 0 -1.4118 -3.6393 -1.3639 C 0 0 0 0 0 0 -1.4991 -4.1327 -2.4890 O 0 0 0 0 0 0 -2.0319 -4.1877 -0.2954 N 0 0 0 0 0 0 -2.1703 -3.5912 1.0349 C 0 0 0 0 0 0 -3.3262 -4.3381 1.7019 C 0 0 0 0 0 0 -3.3121 -5.7061 1.0328 C 0 0 0 0 0 0 -2.8177 -5.4176 -0.3859 C 0 0 0 0 0 0 1.0963 -2.9528 0.5922 N 0 0 0 0 0 0 5.8919 7.1161 0.9315 H 0 0 0 0 0 0 5.4106 6.0194 2.2255 H 0 0 0 0 0 0 6.5777 5.4938 1.0133 H 0 0 0 0 0 0 4.8039 5.6235 -0.7555 H 0 0 0 0 0 0 3.6325 6.1510 0.4611 H 0 0 0 0 0 0 2.6006 5.0929 -1.3583 H 0 0 0 0 0 0 0.8760 3.7319 -2.4326 H 0 0 0 0 0 0 3.6919 1.7441 1.1357 H 0 0 0 0 0 0 2.4888 -0.3767 0.8920 H 0 0 0 0 0 0 -1.2520 -3.7495 1.5998 H 0 0 0 0 0 0 -2.3638 -2.5180 0.9935 H 0 0 0 0 0 0 -4.2672 -3.8318 1.4805 H 0 0 0 0 0 0 -3.2253 -4.3943 2.7864 H 0 0 0 0 0 0 -4.2860 -6.1970 1.0491 H 0 0 0 0 0 0 -2.6019 -6.3579 1.5438 H 0 0 0 0 0 0 -3.6590 -5.2516 -1.0613 H 0 0 0 0 0 0 -2.2274 -6.2437 -0.7859 H 0 0 0 0 0 0 0.9318 -3.9495 0.5309 H 0 0 0 0 0 0 2.0078 -2.7082 0.9511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00422081 > 38.3599 > 7.19572e-05 > 1 > ZINC00422081-33 $$$$ ZINC00460207 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.5522 1.2915 1.5325 C 0 0 0 0 0 0 -0.6532 0.8509 0.3706 C 0 0 0 0 0 0 -0.9956 1.5546 -0.9602 C 0 0 1 0 0 0 -1.0186 2.6383 -0.8303 H 0 0 0 0 0 0 0.0041 1.2380 -2.0038 C 0 0 0 0 0 0 -0.5880 0.7987 -3.0826 N 0 3 0 0 0 0 -2.1055 0.8313 -2.9440 C 0 0 1 0 0 0 -2.2549 1.0431 -1.4856 N 0 0 2 0 0 0 -3.3167 2.0091 -1.1939 O 0 0 0 0 0 0 -2.6302 2.0184 -3.7903 C 0 0 0 0 0 0 -2.7926 -0.4751 -3.4000 C 0 0 0 0 0 0 -3.7984 -1.0902 -2.6134 C 0 0 0 0 0 0 -4.4430 -2.2664 -3.0443 C 0 0 0 0 0 0 -4.1052 -2.8573 -4.2853 C 0 0 0 0 0 0 -3.1191 -2.2405 -5.0770 C 0 0 0 0 0 0 -2.4764 -1.0643 -4.6461 C 0 0 0 0 0 0 -4.6825 -4.0047 -4.7849 O 0 0 0 0 0 0 -5.6745 -4.6538 -4.0039 C 0 0 0 0 0 0 -6.1477 -5.8951 -4.7624 C 0 0 0 0 0 0 -0.0607 0.6890 -4.2106 O 0 5 0 0 0 0 1.4438 1.4004 -1.9233 C 0 0 0 0 0 0 1.9867 2.5660 -1.3386 C 0 0 0 0 0 0 3.3830 2.7195 -1.2178 C 0 0 0 0 0 0 4.2465 1.7079 -1.6819 C 0 0 0 0 0 0 3.7120 0.5448 -2.2698 C 0 0 0 0 0 0 2.3161 0.3918 -2.3873 C 0 0 0 0 0 0 -1.4955 2.3682 1.6919 H 0 0 0 0 0 0 -2.5953 1.0379 1.3391 H 0 0 0 0 0 0 -1.2609 0.7984 2.4598 H 0 0 0 0 0 0 -0.7210 -0.2323 0.2526 H 0 0 0 0 0 0 0.3768 1.0611 0.6591 H 0 0 0 0 0 0 -3.0878 2.7401 -1.7510 H 0 0 0 0 0 0 -2.3729 1.8596 -4.8382 H 0 0 0 0 0 0 -3.7143 2.1143 -3.7403 H 0 0 0 0 0 0 -2.1655 2.9596 -3.4999 H 0 0 0 0 0 0 -4.0937 -0.6624 -1.6664 H 0 0 0 0 0 0 -5.1977 -2.6926 -2.4022 H 0 0 0 0 0 0 -2.8512 -2.6737 -6.0294 H 0 0 0 0 0 0 -1.7280 -0.6174 -5.2861 H 0 0 0 0 0 0 -5.2651 -4.9488 -3.0365 H 0 0 0 0 0 0 -6.5195 -3.9858 -3.8302 H 0 0 0 0 0 0 -6.5692 -5.6222 -5.7300 H 0 0 0 0 0 0 -5.3196 -6.5815 -4.9397 H 0 0 0 0 0 0 -6.9133 -6.4291 -4.2000 H 0 0 0 0 0 0 1.3370 3.3507 -0.9842 H 0 0 0 0 0 0 3.7912 3.6159 -0.7741 H 0 0 0 0 0 0 5.3184 1.8268 -1.5971 H 0 0 0 0 0 0 4.3676 -0.2289 -2.6424 H 0 0 0 0 0 0 1.9087 -0.4913 -2.8592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M CHG 2 6 1 20 -1 M END > ZINC00460207 > 3_S_8_5_2_4 > 7_S_6_8_11_10 > 8_R_9_7_3 > -1.56009 > 8.8805e-05 > 1 > 3_S_8_5_2_4 > 7_S_6_8_11_10 > 8_R_9_7_3 > 3_S_8_5_2_4 > 7_S_6_8_11_10 > 8_R_9_7_3 > ZINC00460207-34 $$$$ ZINC00527415 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.0720 0.3571 -0.4264 C 0 0 0 0 0 0 3.7672 -0.4303 -0.2249 C 0 0 0 0 0 0 2.5261 0.1535 -0.0974 C 0 0 0 0 0 0 1.3016 -0.6670 0.0539 C 0 0 0 0 0 0 1.2693 -1.8998 0.1061 O 0 0 0 0 0 0 0.1348 -0.0261 0.1269 N 0 0 0 0 0 0 -0.0668 1.2907 0.0987 C 0 0 0 0 0 0 -1.2216 1.7075 0.1670 O 0 0 0 0 0 0 1.0239 2.0919 -0.0085 N 0 0 0 0 0 0 2.3086 1.6284 -0.0848 C 0 0 0 0 0 0 3.2332 2.4452 -0.1462 O 0 0 0 0 0 0 0.7979 3.5532 0.1115 C 0 0 0 0 0 0 0.7974 4.0346 1.5564 C 0 0 0 0 0 0 -0.4098 4.0977 2.2840 C 0 0 0 0 0 0 -0.4076 4.5270 3.6253 C 0 0 0 0 0 0 0.8019 4.8949 4.2456 C 0 0 0 0 0 0 2.0091 4.8333 3.5232 C 0 0 0 0 0 0 2.0068 4.4041 2.1819 C 0 0 0 0 0 0 3.9384 -1.8224 -0.2293 N 0 0 0 0 0 0 5.1751 -2.4463 0.0325 N 0 0 0 0 0 0 5.4341 -3.3450 -1.1037 C 0 0 0 0 0 0 6.6824 -4.2095 -0.8659 C 0 0 0 0 0 0 6.5608 -4.9929 0.4524 C 0 0 0 0 0 0 6.2480 -4.0365 1.6161 C 0 0 0 0 0 0 5.0133 -3.1780 1.2994 C 0 0 0 0 0 0 5.3052 0.9385 0.4662 H 0 0 0 0 0 0 5.9500 -0.2452 -0.6534 H 0 0 0 0 0 0 4.9763 1.0432 -1.2681 H 0 0 0 0 0 0 -0.6895 -0.5977 0.2190 H 0 0 0 0 0 0 1.5377 4.1271 -0.4496 H 0 0 0 0 0 0 -0.1436 3.8484 -0.3561 H 0 0 0 0 0 0 -1.3428 3.8150 1.8165 H 0 0 0 0 0 0 -1.3348 4.5742 4.1777 H 0 0 0 0 0 0 0.8036 5.2252 5.2742 H 0 0 0 0 0 0 2.9381 5.1160 3.9968 H 0 0 0 0 0 0 2.9384 4.3592 1.6351 H 0 0 0 0 0 0 3.0958 -2.3878 -0.1137 H 0 0 0 0 0 0 4.5716 -3.9946 -1.2637 H 0 0 0 0 0 0 5.5622 -2.7495 -2.0091 H 0 0 0 0 0 0 7.5645 -3.5685 -0.8322 H 0 0 0 0 0 0 6.8284 -4.8954 -1.7008 H 0 0 0 0 0 0 7.4814 -5.5423 0.6518 H 0 0 0 0 0 0 5.7666 -5.7354 0.3651 H 0 0 0 0 0 0 7.1045 -3.3852 1.7963 H 0 0 0 0 0 0 6.0876 -4.6003 2.5355 H 0 0 0 0 0 0 4.8423 -2.4640 2.1067 H 0 0 0 0 0 0 4.1335 -3.8219 1.2443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00527415 > 12.9055 > 0.000111206 > 1 > ZINC00527415-35 $$$$ ZINC00578174 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -8.9197 -4.8631 2.4631 C 0 0 0 0 0 0 -7.6419 -5.2924 1.9282 N 0 0 0 0 0 0 -6.5182 -4.5535 1.6069 C 0 0 0 0 0 0 -5.5615 -5.4258 1.1559 C 0 0 0 0 0 0 -6.2052 -6.6942 1.2413 C 0 0 0 0 0 0 -7.4441 -6.6032 1.6861 N 0 0 0 0 0 0 -4.1652 -5.1260 0.6838 C 0 0 0 0 0 0 -4.1869 -4.2402 -0.5804 C 0 0 0 0 0 0 -2.8646 -3.2976 -2.4242 C 0 0 0 0 0 0 -1.4785 -2.8188 -2.8874 C 0 0 0 0 0 0 -0.9591 -1.8167 -1.9665 N 0 0 0 0 0 0 -0.9005 -2.2426 -0.5726 C 0 0 0 0 0 0 -2.2703 -2.7494 -0.0878 C 0 0 0 0 0 0 -0.7248 -0.5402 -2.3603 C 0 0 0 0 0 0 0.1333 -0.3226 -3.4604 C 0 0 0 0 0 0 0.4139 0.9808 -3.9063 C 0 0 0 0 0 0 -0.1683 2.0817 -3.2564 C 0 0 0 0 0 0 -1.0342 1.8787 -2.1662 C 0 0 0 0 0 0 -1.3288 0.5698 -1.7054 C 0 0 0 0 0 0 -2.2045 0.3212 -0.6648 O 0 0 0 0 0 0 -2.7810 1.4258 0.0206 C 0 0 0 0 0 0 -6.4560 -3.1012 1.7432 C 0 0 0 0 0 0 -5.4199 -2.5049 2.4936 C 0 0 0 0 0 0 -5.2920 -1.1040 2.5506 C 0 0 0 0 0 0 -6.2077 -0.2854 1.8655 C 0 0 0 0 0 0 -7.2594 -0.8681 1.1324 C 0 0 0 0 0 0 -7.3785 -2.2707 1.0702 C 0 0 0 0 0 0 -6.0590 1.0671 1.9141 O 0 0 0 0 0 0 -8.7778 -4.0339 3.1564 H 0 0 0 0 0 0 -9.5719 -4.5468 1.6494 H 0 0 0 0 0 0 -9.3985 -5.6838 2.9995 H 0 0 0 0 0 0 -5.8187 -7.6715 0.9885 H 0 0 0 0 0 0 -3.6284 -6.0519 0.4715 H 0 0 0 0 0 0 -3.6145 -4.6516 1.4939 H 0 0 0 0 0 0 -4.8246 -3.3670 -0.4348 H 0 0 0 0 0 0 -4.6518 -4.8162 -1.3830 H 0 0 0 0 0 0 -3.5781 -2.4763 -2.5216 H 0 0 0 0 0 0 -3.2097 -4.0941 -3.0857 H 0 0 0 0 0 0 -1.5533 -2.4110 -3.8978 H 0 0 0 0 0 0 -0.7763 -3.6524 -2.9435 H 0 0 0 0 0 0 -0.1512 -3.0308 -0.4834 H 0 0 0 0 0 0 -0.5493 -1.4291 0.0658 H 0 0 0 0 0 0 -2.9675 -1.9153 0.0003 H 0 0 0 0 0 0 -2.1474 -3.1498 0.9176 H 0 0 0 0 0 0 0.6017 -1.1563 -3.9622 H 0 0 0 0 0 0 1.0802 1.1366 -4.7431 H 0 0 0 0 0 0 0.0475 3.0852 -3.5962 H 0 0 0 0 0 0 -1.4654 2.7539 -1.7052 H 0 0 0 0 0 0 -3.4114 2.0220 -0.6404 H 0 0 0 0 0 0 -3.4115 1.0578 0.8299 H 0 0 0 0 0 0 -2.0171 2.0644 0.4664 H 0 0 0 0 0 0 -4.7189 -3.1244 3.0336 H 0 0 0 0 0 0 -4.4971 -0.6535 3.1284 H 0 0 0 0 0 0 -7.9729 -0.2509 0.6050 H 0 0 0 0 0 0 -8.1765 -2.7107 0.4890 H 0 0 0 0 0 0 -6.8182 1.5567 1.6314 H 0 0 0 0 0 0 -2.8444 -3.7702 -1.0115 N 0 3 0 0 0 0 -2.2118 -4.5564 -0.9986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 57 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 57 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00578174 > 47.0845 > 7.33831e-05 > 1 > ZINC00578174-36 $$$$ ZINC00578183 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.0562 -7.4818 0.3263 C 0 0 0 0 0 0 -7.2103 -6.3750 0.7276 N 0 0 0 0 0 0 -5.8334 -6.3170 0.8323 C 0 0 0 0 0 0 -5.5104 -5.0476 1.2348 C 0 0 0 0 0 0 -6.7765 -4.4089 1.3752 C 0 0 0 0 0 0 -7.7813 -5.2002 1.0584 N 0 0 0 0 0 0 -4.1544 -4.4542 1.4864 C 0 0 0 0 0 0 -3.6721 -3.6589 0.2589 C 0 0 0 0 0 0 -1.6573 -2.8356 -0.9042 C 0 0 0 0 0 0 -0.1899 -2.4063 -0.7324 C 0 0 0 0 0 0 -0.0830 -1.3172 0.2313 N 0 0 0 0 0 0 -0.7160 -1.5581 1.5250 C 0 0 0 0 0 0 -2.1807 -1.9953 1.3534 C 0 0 0 0 0 0 0.4706 -0.1258 -0.1028 C 0 0 0 0 0 0 1.7698 -0.1156 -0.6560 C 0 0 0 0 0 0 2.3888 1.0951 -1.0127 C 0 0 0 0 0 0 1.7084 2.3094 -0.8234 C 0 0 0 0 0 0 0.4089 2.3119 -0.2840 C 0 0 0 0 0 0 -0.2305 1.0984 0.0791 C 0 0 0 0 0 0 -1.5209 1.0475 0.5749 O 0 0 0 0 0 0 -2.2092 2.2721 0.7939 C 0 0 0 0 0 0 -4.9644 -7.4360 0.5367 C 0 0 0 0 0 0 -4.9640 -8.6751 1.1251 C 0 0 0 0 0 0 -3.9827 -9.5532 0.5783 C 0 0 0 0 0 0 -3.2509 -8.9730 -0.4247 C 0 0 0 0 0 0 -3.7576 -7.3325 -0.7207 S 0 0 0 0 0 0 -8.1738 -8.1733 1.1604 H 0 0 0 0 0 0 -9.0403 -7.1193 0.0260 H 0 0 0 0 0 0 -7.6065 -8.0084 -0.5157 H 0 0 0 0 0 0 -6.9968 -3.3972 1.6851 H 0 0 0 0 0 0 -3.4374 -5.2410 1.7257 H 0 0 0 0 0 0 -4.1972 -3.8149 2.3682 H 0 0 0 0 0 0 -4.3569 -2.8372 0.0391 H 0 0 0 0 0 0 -3.7120 -4.3220 -0.6071 H 0 0 0 0 0 0 -2.2153 -2.0384 -1.4001 H 0 0 0 0 0 0 -1.7002 -3.7063 -1.5608 H 0 0 0 0 0 0 0.2143 -2.1027 -1.7006 H 0 0 0 0 0 0 0.4225 -3.2433 -0.3926 H 0 0 0 0 0 0 -0.1488 -2.3297 2.0482 H 0 0 0 0 0 0 -0.6570 -0.6709 2.1589 H 0 0 0 0 0 0 -2.7760 -1.1597 0.9812 H 0 0 0 0 0 0 -2.5847 -2.2532 2.3321 H 0 0 0 0 0 0 2.3134 -1.0383 -0.7948 H 0 0 0 0 0 0 3.3874 1.0932 -1.4266 H 0 0 0 0 0 0 2.1828 3.2421 -1.0955 H 0 0 0 0 0 0 -0.0770 3.2683 -0.1673 H 0 0 0 0 0 0 -1.6804 2.9070 1.5063 H 0 0 0 0 0 0 -2.3581 2.8194 -0.1381 H 0 0 0 0 0 0 -3.1942 2.0627 1.2109 H 0 0 0 0 0 0 -5.6303 -8.9794 1.9203 H 0 0 0 0 0 0 -3.8567 -10.5681 0.9308 H 0 0 0 0 0 0 -2.4608 -9.4187 -1.0149 H 0 0 0 0 0 0 -2.2880 -3.1406 0.4085 N 0 3 0 0 0 0 -1.7268 -3.8817 0.8019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 53 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00578183 > 49.089 > 6.94489e-05 > 1 > ZINC00578183-37 $$$$ ZINC00578190 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.2701 2.1650 0.5612 C 0 0 0 0 0 0 -1.5637 0.9376 0.4351 O 0 0 0 0 0 0 -0.2464 0.9778 0.0148 C 0 0 0 0 0 0 0.4069 2.1800 -0.3610 C 0 0 0 0 0 0 1.7362 2.1650 -0.8219 C 0 0 0 0 0 0 2.4333 0.9493 -0.9188 C 0 0 0 0 0 0 1.8007 -0.2501 -0.5482 C 0 0 0 0 0 0 0.4710 -0.2474 -0.0731 C 0 0 0 0 0 0 -0.0951 -1.4279 0.2781 N 0 0 0 0 0 0 -0.8016 -1.6191 1.5416 C 0 0 0 0 0 0 -2.2506 -2.0767 1.3028 C 0 0 0 0 0 0 -1.5883 -3.0090 -0.8810 C 0 0 0 0 0 0 -0.1368 -2.5584 -0.6421 C 0 0 0 0 0 0 -3.6628 -3.8013 0.1967 C 0 0 0 0 0 0 -4.2080 -4.5582 1.4253 C 0 0 0 0 0 0 -5.5460 -5.1800 1.1316 C 0 0 0 0 0 0 -6.8077 -4.8173 1.6880 C 0 0 0 0 0 0 -7.7970 -5.5335 1.1961 N 0 0 0 0 0 0 -7.2097 -6.4324 0.3025 O 0 0 0 0 0 0 -5.8718 -6.2128 0.2880 C 0 0 0 0 0 0 -5.0860 -7.0567 -0.5898 C 0 0 0 0 0 0 -5.5100 -7.6625 -1.7455 C 0 0 0 0 0 0 -4.5026 -8.4576 -2.3676 C 0 0 0 0 0 0 -3.3233 -8.4621 -1.6697 C 0 0 0 0 0 0 -3.4340 -7.4969 -0.2235 S 0 0 0 0 0 0 -3.2769 1.9659 0.9279 H 0 0 0 0 0 0 -1.7876 2.8332 1.2761 H 0 0 0 0 0 0 -2.3662 2.6716 -0.4002 H 0 0 0 0 0 0 -0.0901 3.1366 -0.3141 H 0 0 0 0 0 0 2.2209 3.0892 -1.1048 H 0 0 0 0 0 0 3.4548 0.9380 -1.2722 H 0 0 0 0 0 0 2.3568 -1.1735 -0.6152 H 0 0 0 0 0 0 -0.2611 -2.3623 2.1300 H 0 0 0 0 0 0 -0.7861 -0.7051 2.1389 H 0 0 0 0 0 0 -2.8278 -1.2634 0.8596 H 0 0 0 0 0 0 -2.7106 -2.2956 2.2662 H 0 0 0 0 0 0 -2.1215 -2.2397 -1.4437 H 0 0 0 0 0 0 -1.5854 -3.9078 -1.5003 H 0 0 0 0 0 0 0.3217 -2.2924 -1.5971 H 0 0 0 0 0 0 0.4606 -3.3739 -0.2310 H 0 0 0 0 0 0 -4.3413 -2.9953 -0.0907 H 0 0 0 0 0 0 -3.6436 -4.4913 -0.6486 H 0 0 0 0 0 0 -3.4987 -5.3242 1.7407 H 0 0 0 0 0 0 -4.3009 -3.8824 2.2756 H 0 0 0 0 0 0 -7.0358 -4.0494 2.4131 H 0 0 0 0 0 0 -6.5050 -7.5657 -2.1582 H 0 0 0 0 0 0 -4.6833 -9.0019 -3.2849 H 0 0 0 0 0 0 -2.4134 -8.9993 -1.9047 H 0 0 0 0 0 0 -2.2937 -3.2629 0.4045 N 0 3 0 0 0 0 -1.7500 -3.9801 0.8615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 49 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00578190 > 56.1978 > 9.71506e-05 > 1 > ZINC00578190-38 $$$$ ZINC00585125 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -2.4106 10.7616 3.8672 C 0 0 0 0 0 0 -3.7676 11.3182 3.5049 C 0 0 0 0 0 0 -4.0093 12.5577 3.3554 N 0 0 0 0 0 0 -5.3716 12.6643 3.1162 C 0 0 0 0 0 0 -6.1125 13.8416 2.9207 C 0 0 0 0 0 0 -7.5062 13.7288 2.7159 C 0 0 0 0 0 0 -8.1354 12.4600 2.7124 C 0 0 0 0 0 0 -7.3786 11.2834 2.9095 C 0 0 0 0 0 0 -5.9923 11.4222 3.1048 C 0 0 0 0 0 0 -4.9550 10.3659 3.3215 C 0 0 1 0 0 0 -5.1671 9.8298 4.2471 H 0 0 0 0 0 0 -4.8473 9.4305 2.0926 C 0 0 0 0 0 0 -4.0099 8.1542 2.3014 C 0 0 0 0 0 0 -4.0307 7.2450 1.0551 C 0 0 0 0 0 0 -3.7150 4.9208 0.2832 C 0 0 0 0 0 0 -3.0349 3.5789 0.5935 C 0 0 0 0 0 0 -1.5846 3.7077 0.7127 N 0 0 0 0 0 0 -1.1175 4.7924 1.5699 C 0 0 0 0 0 0 -1.8146 6.1258 1.2523 C 0 0 0 0 0 0 -0.7498 2.6114 0.4150 C 0 0 0 0 0 0 0.5780 2.6843 -0.1285 C 0 0 0 0 0 0 1.4948 3.6854 -0.5311 C 0 0 0 0 0 0 2.7682 3.3397 -1.0327 C 0 0 0 0 0 0 3.1484 1.9871 -1.1461 C 0 0 0 0 0 0 2.2512 0.9718 -0.7635 C 0 0 0 0 0 0 0.9846 1.3275 -0.2674 C 0 0 0 0 0 0 -0.1122 0.6054 0.1719 N 0 0 0 0 0 0 -0.1783 -0.4028 0.2030 H 0 0 0 0 0 0 -1.1588 1.3769 0.5660 N 0 0 0 0 0 0 -1.8424 10.5374 2.9653 H 0 0 0 0 0 0 -1.8510 11.4956 4.4483 H 0 0 0 0 0 0 -2.5119 9.8597 4.4697 H 0 0 0 0 0 0 -5.6290 14.8079 2.9341 H 0 0 0 0 0 0 -8.0965 14.6216 2.5672 H 0 0 0 0 0 0 -9.2036 12.3950 2.5607 H 0 0 0 0 0 0 -7.8555 10.3148 2.9111 H 0 0 0 0 0 0 -4.4764 9.9970 1.2358 H 0 0 0 0 0 0 -5.8577 9.1216 1.8209 H 0 0 0 0 0 0 -4.3991 7.6126 3.1652 H 0 0 0 0 0 0 -2.9874 8.4360 2.5442 H 0 0 0 0 0 0 -3.6338 7.7750 0.1865 H 0 0 0 0 0 0 -5.0737 7.0222 0.8212 H 0 0 0 0 0 0 -3.4643 5.2338 -0.7325 H 0 0 0 0 0 0 -4.7976 4.7848 0.3120 H 0 0 0 0 0 0 -3.2745 2.8615 -0.1947 H 0 0 0 0 0 0 -3.4243 3.1512 1.5192 H 0 0 0 0 0 0 -1.2980 4.5077 2.6082 H 0 0 0 0 0 0 -0.0368 4.9098 1.4799 H 0 0 0 0 0 0 -1.4819 6.4898 0.2781 H 0 0 0 0 0 0 -1.4999 6.8673 1.9865 H 0 0 0 0 0 0 1.2153 4.7237 -0.4617 H 0 0 0 0 0 0 3.4605 4.1133 -1.3371 H 0 0 0 0 0 0 4.1260 1.7307 -1.5324 H 0 0 0 0 0 0 2.5369 -0.0660 -0.8571 H 0 0 0 0 0 0 -3.2932 5.9680 1.2483 N 0 3 0 0 0 0 -3.5425 5.6007 2.1555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 55 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00585125 > 10_R_2_9_12_11 > 65.811 > 9.81256e-05 > 1 > 10_R_2_9_12_11 > 10_R_2_9_12_11 > ZINC00585125-39 $$$$ ZINC00585304 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.9606 -0.1317 9.2358 C 0 0 0 0 0 0 4.3926 0.0008 7.9437 O 0 0 0 0 0 0 3.0921 -0.5670 7.8516 C 0 0 0 0 0 0 2.5472 -0.4066 6.4177 C 0 0 0 0 0 0 3.3213 -0.0828 5.5120 O 0 0 0 0 0 0 1.2232 -0.6199 6.1764 N 0 0 0 0 0 0 0.3501 -1.0709 7.2021 C 0 0 0 0 0 0 0.4122 -2.4078 7.6560 C 0 0 0 0 0 0 -0.4680 -2.8512 8.6614 C 0 0 0 0 0 0 -1.4154 -1.9659 9.2104 C 0 0 0 0 0 0 -1.4865 -0.6362 8.7525 C 0 0 0 0 0 0 -0.6087 -0.1885 7.7467 C 0 0 0 0 0 0 0.6030 -0.3779 4.8522 C 0 0 0 0 0 0 0.7122 1.0976 4.3929 C 0 0 0 0 0 0 0.1306 1.3039 2.9854 C 0 0 0 0 0 0 0.5328 -1.0384 2.3836 C 0 0 0 0 0 0 1.1327 -1.3445 3.7647 C 0 0 0 0 0 0 0.3792 0.6932 0.6043 C 0 0 0 0 0 0 1.3797 0.1506 -0.4335 C 0 0 0 0 0 0 0.9693 0.5349 -1.8393 C 0 0 0 0 0 0 0.0887 -0.2907 -2.5714 C 0 0 0 0 0 0 -0.3027 0.0745 -3.8738 C 0 0 0 0 0 0 0.1836 1.2637 -4.4491 C 0 0 0 0 0 0 1.0642 2.0877 -3.7230 C 0 0 0 0 0 0 1.4575 1.7251 -2.4204 C 0 0 0 0 0 0 4.3540 0.3727 9.9892 H 0 0 0 0 0 0 5.0665 -1.1805 9.5162 H 0 0 0 0 0 0 5.9529 0.3197 9.2477 H 0 0 0 0 0 0 2.4303 -0.0689 8.5620 H 0 0 0 0 0 0 3.1301 -1.6272 8.1049 H 0 0 0 0 0 0 1.1305 -3.1008 7.2404 H 0 0 0 0 0 0 -0.4187 -3.8720 9.0144 H 0 0 0 0 0 0 -2.0888 -2.3077 9.9843 H 0 0 0 0 0 0 -2.2149 0.0398 9.1783 H 0 0 0 0 0 0 -0.6709 0.8362 7.4094 H 0 0 0 0 0 0 -0.4643 -0.5902 4.9494 H 0 0 0 0 0 0 1.7469 1.4409 4.3874 H 0 0 0 0 0 0 0.1932 1.7434 5.1036 H 0 0 0 0 0 0 0.2936 2.3419 2.6892 H 0 0 0 0 0 0 -0.9502 1.1481 2.9960 H 0 0 0 0 0 0 -0.5381 -1.2515 2.3840 H 0 0 0 0 0 0 0.9818 -1.7134 1.6547 H 0 0 0 0 0 0 2.2188 -1.3004 3.6835 H 0 0 0 0 0 0 0.9012 -2.3736 4.0465 H 0 0 0 0 0 0 0.3269 1.7760 0.4742 H 0 0 0 0 0 0 -0.6253 0.3160 0.4016 H 0 0 0 0 0 0 1.4567 -0.9361 -0.3918 H 0 0 0 0 0 0 2.3824 0.5373 -0.2428 H 0 0 0 0 0 0 -0.2909 -1.2104 -2.1498 H 0 0 0 0 0 0 -0.9735 -0.5588 -4.4376 H 0 0 0 0 0 0 -0.1142 1.5412 -5.4508 H 0 0 0 0 0 0 1.4409 2.9968 -4.1710 H 0 0 0 0 0 0 2.1390 2.3683 -1.8818 H 0 0 0 0 0 0 0.7673 0.3825 2.0062 N 0 3 0 0 0 0 1.7636 0.5488 2.0746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00585304 > 83.7695 > 9.15975e-05 > 1 > ZINC00585304-40 $$$$ ZINC00585611 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.7587 6.0273 0.9266 C 0 0 0 0 0 0 1.3517 6.5508 -0.3104 C 0 0 0 0 0 0 1.0170 5.6596 -1.3413 C 0 0 0 0 0 0 1.0761 4.3207 -1.2014 N 0 0 0 0 0 0 1.4771 3.8135 -0.0177 C 0 0 0 0 0 0 1.8250 4.6316 1.0792 C 0 0 0 0 0 0 1.5118 2.2826 0.0768 C 0 0 0 0 0 0 0.0822 1.7024 0.0556 C 0 0 0 0 0 0 0.0590 0.1627 0.0437 C 0 0 0 0 0 0 0.8833 -0.4221 -1.1214 C 0 0 0 0 0 0 2.3287 0.1216 -1.0630 C 0 0 0 0 0 0 2.3624 1.6632 -1.0577 C 0 0 0 0 0 0 0.8279 -1.9627 -1.0913 C 0 0 0 0 0 0 1.4274 -2.6341 -2.3434 C 0 0 0 0 0 0 2.0237 -4.8471 -1.3697 C 0 0 0 0 0 0 1.7626 -6.3701 -1.4085 C 0 0 0 0 0 0 1.8730 -6.9408 -2.7562 N 0 0 0 0 0 0 1.1234 -6.1981 -3.7767 C 0 0 0 0 0 0 1.3841 -4.6755 -3.7320 C 0 0 0 0 0 0 2.3599 -8.1939 -2.9770 C 0 0 0 0 0 0 3.4390 -8.7473 -2.2445 C 0 0 0 0 0 0 3.8872 -10.0561 -2.5288 C 0 0 0 0 0 0 3.2494 -10.7971 -3.5405 C 0 0 0 0 0 0 2.1816 -10.2151 -4.2453 C 0 0 0 0 0 0 2.1186 1.8590 1.2828 O 0 0 0 0 0 0 2.0095 6.6852 1.7463 H 0 0 0 0 0 0 1.2869 7.6181 -0.4659 H 0 0 0 0 0 0 0.6940 6.0296 -2.3033 H 0 0 0 0 0 0 2.1068 4.2244 2.0385 H 0 0 0 0 0 0 -0.4401 2.0705 -0.8288 H 0 0 0 0 0 0 -0.4806 2.0789 0.9110 H 0 0 0 0 0 0 0.4434 -0.2040 0.9971 H 0 0 0 0 0 0 -0.9776 -0.1708 -0.0149 H 0 0 0 0 0 0 0.4253 -0.0748 -2.0500 H 0 0 0 0 0 0 2.8316 -0.2494 -0.1685 H 0 0 0 0 0 0 2.9140 -0.2256 -1.9132 H 0 0 0 0 0 0 3.3910 2.0201 -0.9915 H 0 0 0 0 0 0 1.9900 2.0155 -2.0208 H 0 0 0 0 0 0 1.3285 -2.3030 -0.1840 H 0 0 0 0 0 0 -0.2171 -2.2620 -0.9930 H 0 0 0 0 0 0 0.9571 -2.1837 -3.2204 H 0 0 0 0 0 0 2.4942 -2.4193 -2.4272 H 0 0 0 0 0 0 3.0824 -4.6529 -1.5556 H 0 0 0 0 0 0 1.8186 -4.4837 -0.3617 H 0 0 0 0 0 0 0.7569 -6.5800 -1.0390 H 0 0 0 0 0 0 2.4342 -6.8638 -0.7062 H 0 0 0 0 0 0 0.0595 -6.4037 -3.6446 H 0 0 0 0 0 0 1.3840 -6.5595 -4.7736 H 0 0 0 0 0 0 0.7160 -4.1757 -4.4369 H 0 0 0 0 0 0 2.4006 -4.4701 -4.0755 H 0 0 0 0 0 0 3.9603 -8.1968 -1.4748 H 0 0 0 0 0 0 4.7136 -10.4901 -1.9807 H 0 0 0 0 0 0 3.5767 -11.8051 -3.7736 H 0 0 0 0 0 0 1.6387 -10.7271 -5.0339 H 0 0 0 0 0 0 2.7990 2.4914 1.4660 H 0 0 0 0 0 0 1.2038 -4.1071 -2.3691 N 0 3 0 0 0 0 0.2292 -4.2314 -2.1236 H 0 0 0 0 0 0 1.7867 -8.9549 -3.9412 N 0 3 0 0 0 0 0.9941 -8.5958 -4.4765 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 24 58 2 0 0 0 25 55 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC00585611 > 80.7813 > 5.51145e-05 > 1 > ZINC00585611-41 $$$$ ZINC00585614 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.3791 1.2491 -8.1446 C 0 0 0 0 0 0 2.7028 0.4643 -9.0965 C 0 0 0 0 0 0 1.5670 -0.2632 -8.7011 C 0 0 0 0 0 0 1.7534 0.5395 -6.4546 C 0 0 0 0 0 0 2.9023 1.2860 -6.8156 C 0 0 0 0 0 0 1.2392 0.5245 -5.1929 N 0 0 0 0 0 0 -0.1580 0.1673 -4.9178 C 0 0 0 0 0 0 -0.7633 0.9523 -3.7318 C 0 0 0 0 0 0 1.4834 1.3172 -2.8178 C 0 0 0 0 0 0 2.0938 0.5301 -3.9998 C 0 0 0 0 0 0 -0.5206 1.6250 -1.3674 C 0 0 0 0 0 0 0.0966 1.2320 -0.0093 C 0 0 0 0 0 0 -0.6350 1.8331 1.2142 C 0 0 0 0 0 0 -0.5625 3.3730 1.3080 C 0 0 0 0 0 0 0.8534 3.8831 1.6430 C 0 0 0 0 0 0 1.4440 3.2416 2.9266 C 0 0 0 0 0 0 1.3001 1.7016 2.8957 C 0 0 0 0 0 0 -0.1233 1.2298 2.5372 C 0 0 0 0 0 0 2.9139 3.6217 3.1178 C 0 0 0 0 0 0 3.4069 4.1664 4.3253 C 0 0 0 0 0 0 4.7740 4.4785 4.4268 C 0 0 0 0 0 0 5.6114 4.2262 3.3287 C 0 0 0 0 0 0 5.1626 3.6913 2.1759 N 0 0 0 0 0 0 3.8549 3.3947 2.0903 C 0 0 0 0 0 0 0.6324 3.6852 3.9934 O 0 0 0 0 0 0 4.2530 1.8177 -8.4359 H 0 0 0 0 0 0 3.0536 0.4202 -10.1224 H 0 0 0 0 0 0 0.9982 -0.8937 -9.3777 H 0 0 0 0 0 0 3.4327 1.9118 -6.1125 H 0 0 0 0 0 0 -0.2108 -0.9063 -4.7271 H 0 0 0 0 0 0 -0.7749 0.3525 -5.7996 H 0 0 0 0 0 0 -1.7587 0.5600 -3.5121 H 0 0 0 0 0 0 -0.9029 1.9967 -4.0207 H 0 0 0 0 0 0 1.4936 2.3854 -3.0459 H 0 0 0 0 0 0 2.1246 1.1846 -1.9453 H 0 0 0 0 0 0 2.2598 -0.5077 -3.7040 H 0 0 0 0 0 0 3.0853 0.9275 -4.2168 H 0 0 0 0 0 0 -1.5891 1.4022 -1.3258 H 0 0 0 0 0 0 -0.4410 2.7011 -1.5319 H 0 0 0 0 0 0 0.0723 0.1453 0.0889 H 0 0 0 0 0 0 1.1483 1.5115 0.0305 H 0 0 0 0 0 0 -1.6892 1.5598 1.1343 H 0 0 0 0 0 0 -0.9287 3.8490 0.3997 H 0 0 0 0 0 0 -1.2441 3.7050 2.0941 H 0 0 0 0 0 0 0.8379 4.9697 1.7451 H 0 0 0 0 0 0 1.4922 3.6860 0.7850 H 0 0 0 0 0 0 1.5846 1.2892 3.8657 H 0 0 0 0 0 0 2.0036 1.2725 2.1836 H 0 0 0 0 0 0 -0.7979 1.5173 3.3464 H 0 0 0 0 0 0 -0.1565 0.1403 2.5079 H 0 0 0 0 0 0 2.7584 4.3448 5.1707 H 0 0 0 0 0 0 5.1791 4.8989 5.3365 H 0 0 0 0 0 0 6.6662 4.4538 3.3775 H 0 0 0 0 0 0 3.5523 2.9501 1.1543 H 0 0 0 0 0 0 0.6475 4.6301 4.0322 H 0 0 0 0 0 0 1.1429 -0.1960 -7.4157 N 0 3 0 0 0 0 0.3234 -0.7619 -7.1880 H 0 0 0 0 0 0 0.0886 0.8910 -2.5135 N 0 3 0 0 0 0 0.1174 -0.0790 -2.2234 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 56 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 56 2 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 58 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 58 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 58 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC00585614 > 96.1371 > 9.91074e-05 > 1 > ZINC00585614-42 $$$$ ZINC00585881 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.6503 2.1529 8.4201 C 0 0 0 0 0 0 -2.8125 2.6082 7.0469 N 0 0 0 0 0 0 -2.1387 2.0341 5.9908 C 0 0 0 0 0 0 -1.3387 1.1012 6.0605 O 0 0 0 0 0 0 -2.4920 2.6692 4.8561 O 0 0 0 0 0 0 -1.9753 2.2251 3.6652 C 0 0 0 0 0 0 -0.9305 2.9427 3.0480 C 0 0 0 0 0 0 -0.3845 2.5003 1.8276 C 0 0 0 0 0 0 -0.8940 1.3397 1.2054 C 0 0 0 0 0 0 -1.9458 0.6248 1.8188 C 0 0 0 0 0 0 -2.4946 1.0682 3.0406 C 0 0 0 0 0 0 -3.5502 0.4082 3.6130 O 0 0 0 0 0 0 -3.2755 -0.9324 3.9961 C 0 0 0 0 0 0 -0.3215 0.8691 -0.1179 C 0 0 0 0 0 0 -2.3305 1.4567 -1.4732 C 0 0 0 0 0 0 -2.8729 2.3171 -2.6365 C 0 0 0 0 0 0 -2.0918 2.1782 -3.8715 N 0 0 0 0 0 0 -0.6432 2.3170 -3.6752 C 0 0 0 0 0 0 -0.1024 1.4593 -2.5083 C 0 0 0 0 0 0 -2.6691 2.2336 -5.1046 C 0 0 0 0 0 0 -3.9379 1.6729 -5.3935 C 0 0 0 0 0 0 -4.4736 1.7730 -6.6965 C 0 0 0 0 0 0 -3.7355 2.4347 -7.6948 C 0 0 0 0 0 0 -2.4810 2.9791 -7.3707 C 0 0 0 0 0 0 -1.6116 2.2499 8.7403 H 0 0 0 0 0 0 -3.2717 2.7428 9.0942 H 0 0 0 0 0 0 -2.9399 1.1053 8.5173 H 0 0 0 0 0 0 -3.4430 3.3648 6.8311 H 0 0 0 0 0 0 -0.5342 3.8239 3.5342 H 0 0 0 0 0 0 0.4370 3.0574 1.3991 H 0 0 0 0 0 0 -2.3511 -0.2664 1.3619 H 0 0 0 0 0 0 -3.2287 -1.5947 3.1316 H 0 0 0 0 0 0 -2.3372 -1.0092 4.5482 H 0 0 0 0 0 0 -4.0715 -1.2930 4.6479 H 0 0 0 0 0 0 -0.5152 -0.1969 -0.2567 H 0 0 0 0 0 0 0.7642 0.9787 -0.0691 H 0 0 0 0 0 0 -2.5215 0.4007 -1.6762 H 0 0 0 0 0 0 -2.8926 1.7023 -0.5703 H 0 0 0 0 0 0 -2.8600 3.3708 -2.3508 H 0 0 0 0 0 0 -3.9243 2.0773 -2.7952 H 0 0 0 0 0 0 -0.4159 3.3714 -3.5067 H 0 0 0 0 0 0 -0.1107 2.0305 -4.5845 H 0 0 0 0 0 0 0.9510 1.6963 -2.3433 H 0 0 0 0 0 0 -0.1392 0.4033 -2.7859 H 0 0 0 0 0 0 -4.5208 1.1435 -4.6538 H 0 0 0 0 0 0 -5.4397 1.3455 -6.9329 H 0 0 0 0 0 0 -4.1298 2.5246 -8.7018 H 0 0 0 0 0 0 -1.8583 3.5076 -8.0861 H 0 0 0 0 0 0 -0.8715 1.6610 -1.2523 N 0 3 0 0 0 0 -0.7452 2.6238 -0.9660 H 0 0 0 0 0 0 -2.0041 2.8570 -6.1079 N 0 3 0 0 0 0 -1.0957 3.2902 -5.9326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 51 2 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC00585881 > 105.442 > 7.1255e-05 > 1 > ZINC00585881-43 $$$$ ZINC00585886 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.4723 2.2831 8.4669 C 0 0 0 0 0 0 -2.7426 2.6418 7.0825 N 0 0 0 0 0 0 -2.0238 2.1228 6.0268 C 0 0 0 0 0 0 -1.0882 1.3271 6.1090 O 0 0 0 0 0 0 -2.5057 2.6444 4.8831 O 0 0 0 0 0 0 -1.9803 2.2162 3.6903 C 0 0 0 0 0 0 -1.0368 3.0208 3.0201 C 0 0 0 0 0 0 -0.4816 2.5990 1.7983 C 0 0 0 0 0 0 -0.8835 1.3728 1.2283 C 0 0 0 0 0 0 -1.8419 0.5739 1.8905 C 0 0 0 0 0 0 -2.4025 0.9920 3.1221 C 0 0 0 0 0 0 -3.3625 0.2726 3.7984 O 0 0 0 0 0 0 -3.4447 -1.1242 3.5572 C 0 0 0 0 0 0 -0.2893 0.9192 -0.0927 C 0 0 0 0 0 0 -2.3255 1.3068 -1.4686 C 0 0 0 0 0 0 -2.9226 2.1812 -2.5821 C 0 0 0 0 0 0 -2.1063 2.1691 -3.7979 N 0 0 0 0 0 0 -0.6724 2.3895 -3.6046 C 0 0 0 0 0 0 -0.0974 1.5095 -2.4821 C 0 0 0 0 0 0 -2.6697 2.2675 -5.0328 C 0 0 0 0 0 0 -2.1004 1.5603 -6.1176 C 0 0 0 0 0 0 -2.6631 1.6401 -7.4064 C 0 0 0 0 0 0 -3.8044 2.4313 -7.6301 C 0 0 0 0 0 0 -4.3810 3.1424 -6.5618 C 0 0 0 0 0 0 -3.8218 3.0651 -5.2722 C 0 0 0 0 0 0 -4.3909 3.7816 -4.2716 F 0 0 0 0 0 0 -2.5973 1.2098 8.6187 H 0 0 0 0 0 0 -1.4507 2.5494 8.7427 H 0 0 0 0 0 0 -3.1552 2.8054 9.1370 H 0 0 0 0 0 0 -3.4899 3.2786 6.8532 H 0 0 0 0 0 0 -0.7245 3.9557 3.4646 H 0 0 0 0 0 0 0.2609 3.2241 1.3221 H 0 0 0 0 0 0 -2.1499 -0.3608 1.4468 H 0 0 0 0 0 0 -3.8858 -1.3348 2.5826 H 0 0 0 0 0 0 -2.4661 -1.6022 3.6238 H 0 0 0 0 0 0 -4.0849 -1.5805 4.3124 H 0 0 0 0 0 0 -0.4065 -0.1594 -0.2156 H 0 0 0 0 0 0 0.7854 1.1083 -0.0544 H 0 0 0 0 0 0 -2.4176 0.2531 -1.7385 H 0 0 0 0 0 0 -2.9135 1.4511 -0.5612 H 0 0 0 0 0 0 -3.0270 3.2121 -2.2377 H 0 0 0 0 0 0 -3.9326 1.8287 -2.8036 H 0 0 0 0 0 0 -0.5220 3.4445 -3.3675 H 0 0 0 0 0 0 -0.1133 2.2158 -4.5255 H 0 0 0 0 0 0 0.9404 1.7945 -2.3004 H 0 0 0 0 0 0 -0.0863 0.4656 -2.8020 H 0 0 0 0 0 0 -1.2354 0.9310 -5.9747 H 0 0 0 0 0 0 -2.2212 1.0904 -8.2259 H 0 0 0 0 0 0 -4.2375 2.4942 -8.6190 H 0 0 0 0 0 0 -5.2544 3.7558 -6.7290 H 0 0 0 0 0 0 -0.8963 1.6410 -1.2382 N 0 3 0 0 0 0 -0.8837 2.6224 -1.0009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00585886 > 47.0893 > 0.000119028 > 1 > ZINC00585886-44 $$$$ ZINC00587760 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.2229 1.3465 -0.6353 C 0 0 0 0 0 0 -6.6064 2.9134 0.6390 C 0 0 0 0 0 0 -4.1722 3.2645 0.5354 C 0 0 0 0 0 0 -2.9882 3.5613 -0.4149 C 0 0 0 0 0 0 -1.7975 3.9664 0.3268 N 0 0 0 0 0 0 -1.6086 5.2565 0.6822 C 0 0 0 0 0 0 -2.4961 6.3518 0.6389 C 0 0 0 0 0 0 -2.0277 7.6107 1.0791 C 0 0 0 0 0 0 -0.7003 7.7646 1.5466 C 0 0 0 0 0 0 0.1830 6.6631 1.5752 C 0 0 0 0 0 0 -0.3011 5.4202 1.1289 C 0 0 0 0 0 0 0.3180 4.2382 1.0399 N 0 0 0 0 0 0 -0.5852 3.2819 0.5746 C 0 0 0 0 0 0 -0.2248 1.9530 0.4409 C 0 0 0 0 0 0 1.2343 1.6249 0.6613 C 0 0 0 0 0 0 1.6914 0.4792 0.6767 O 0 0 0 0 0 0 2.2448 2.7616 0.7979 C 0 0 0 0 0 0 1.6480 3.9469 1.5461 C 0 0 0 0 0 0 -1.1959 0.8832 0.1071 C 0 0 0 0 0 0 -2.4002 0.8967 0.3639 O 0 0 0 0 0 0 -0.6717 -0.1813 -0.5235 N 0 0 0 0 0 0 -1.3743 -1.2873 -1.1700 C 0 0 0 0 0 0 -2.5223 -0.8921 -2.0939 C 0 0 0 0 0 0 -2.3543 0.1423 -3.0412 C 0 0 0 0 0 0 -3.3976 0.4690 -3.9299 C 0 0 0 0 0 0 -4.6138 -0.2396 -3.8790 C 0 0 0 0 0 0 -4.7862 -1.2731 -2.9377 C 0 0 0 0 0 0 -3.7433 -1.5982 -2.0475 C 0 0 0 0 0 0 -5.0545 0.6610 0.1973 H 0 0 0 0 0 0 -6.1107 1.0096 -1.1721 H 0 0 0 0 0 0 -4.3845 1.2500 -1.3218 H 0 0 0 0 0 0 -6.7678 3.9602 0.9015 H 0 0 0 0 0 0 -7.4859 2.5779 0.0869 H 0 0 0 0 0 0 -6.5506 2.3377 1.5650 H 0 0 0 0 0 0 -3.8840 2.5776 1.3319 H 0 0 0 0 0 0 -4.4308 4.1924 1.0464 H 0 0 0 0 0 0 -3.2613 4.3684 -1.0957 H 0 0 0 0 0 0 -2.7500 2.7337 -1.0785 H 0 0 0 0 0 0 -3.5079 6.2553 0.2814 H 0 0 0 0 0 0 -2.6859 8.4680 1.0584 H 0 0 0 0 0 0 -0.3564 8.7339 1.8799 H 0 0 0 0 0 0 1.1973 6.7816 1.9254 H 0 0 0 0 0 0 3.1431 2.4031 1.3009 H 0 0 0 0 0 0 2.5394 3.0676 -0.2057 H 0 0 0 0 0 0 1.5831 3.7280 2.6129 H 0 0 0 0 0 0 2.2989 4.8142 1.4334 H 0 0 0 0 0 0 0.3428 -0.2194 -0.5436 H 0 0 0 0 0 0 -0.6519 -1.8649 -1.7480 H 0 0 0 0 0 0 -1.7442 -1.9530 -0.3886 H 0 0 0 0 0 0 -1.4136 0.6712 -3.1032 H 0 0 0 0 0 0 -3.2537 1.2445 -4.6692 H 0 0 0 0 0 0 -5.4044 -0.0085 -4.5792 H 0 0 0 0 0 0 -5.7098 -1.8345 -2.9138 H 0 0 0 0 0 0 -3.8769 -2.4077 -1.3434 H 0 0 0 0 0 0 -5.3746 2.7459 -0.1686 N 0 3 0 0 0 0 -5.4910 3.3127 -0.9967 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 55 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00587760 > 69.6461 > 9.32134e-05 > 1 > ZINC00587760-45 $$$$ ZINC00588918 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.3051 1.1462 -0.3970 C 0 0 0 0 0 0 2.0418 0.6765 0.0506 O 0 0 0 0 0 0 0.9783 1.5514 0.0266 C 0 0 0 0 0 0 -0.2565 1.0666 0.4978 C 0 0 0 0 0 0 -1.4010 1.8876 0.5102 C 0 0 0 0 0 0 -1.3319 3.2228 0.0450 C 0 0 0 0 0 0 -0.0905 3.7115 -0.4207 C 0 0 0 0 0 0 1.0529 2.8884 -0.4332 C 0 0 0 0 0 0 -2.5218 4.1266 0.0238 C 0 0 0 0 0 0 -2.3815 5.3519 -0.0105 O 0 0 0 0 0 0 -3.8615 3.4863 -0.0008 C 0 0 0 0 0 0 -5.0279 4.0973 0.3440 C 0 0 0 0 0 0 -6.3006 3.3705 0.3055 C 0 0 0 0 0 0 -7.4269 3.9036 0.6777 N 0 0 0 0 0 0 -7.4154 5.2396 1.1261 C 0 0 0 0 0 0 -8.6259 5.8347 1.5337 C 0 0 0 0 0 0 -8.6497 7.1714 1.9794 C 0 0 0 0 0 0 -7.4600 7.9253 2.0200 C 0 0 0 0 0 0 -6.2426 7.3436 1.6158 C 0 0 0 0 0 0 -6.2213 6.0072 1.1728 C 0 0 0 0 0 0 -5.0764 5.4183 0.7822 N 0 0 0 0 0 0 -6.2676 2.0582 -0.1663 N 0 0 0 0 0 0 -7.4514 1.2799 -0.1990 N 0 0 0 0 0 0 -7.1660 0.0404 0.5420 C 0 0 0 0 0 0 -8.3343 -0.9534 0.4480 C 0 0 0 0 0 0 -8.6894 -1.2433 -1.0204 C 0 0 0 0 0 0 -8.9475 0.0712 -1.7766 C 0 0 0 0 0 0 -7.7618 1.0356 -1.6175 C 0 0 0 0 0 0 3.6565 1.9832 0.2079 H 0 0 0 0 0 0 4.0388 0.3451 -0.3083 H 0 0 0 0 0 0 3.2702 1.4464 -1.4452 H 0 0 0 0 0 0 -0.3202 0.0511 0.8613 H 0 0 0 0 0 0 -2.3172 1.4767 0.9065 H 0 0 0 0 0 0 -0.0094 4.7295 -0.7769 H 0 0 0 0 0 0 1.9761 3.3095 -0.8008 H 0 0 0 0 0 0 -3.8529 2.4601 -0.3223 H 0 0 0 0 0 0 -9.5400 5.2602 1.5017 H 0 0 0 0 0 0 -9.5838 7.6169 2.2892 H 0 0 0 0 0 0 -7.4811 8.9498 2.3614 H 0 0 0 0 0 0 -5.3335 7.9250 1.6496 H 0 0 0 0 0 0 -4.2288 5.9728 0.7485 H 0 0 0 0 0 0 -5.4363 1.6405 -0.5448 H 0 0 0 0 0 0 -6.2642 -0.4293 0.1463 H 0 0 0 0 0 0 -6.9744 0.2856 1.5882 H 0 0 0 0 0 0 -9.2033 -0.5367 0.9596 H 0 0 0 0 0 0 -8.0837 -1.8792 0.9667 H 0 0 0 0 0 0 -9.5670 -1.8882 -1.0757 H 0 0 0 0 0 0 -7.8721 -1.7866 -1.4961 H 0 0 0 0 0 0 -9.8508 0.5454 -1.3898 H 0 0 0 0 0 0 -9.1305 -0.1289 -2.8327 H 0 0 0 0 0 0 -7.9932 1.9866 -2.1011 H 0 0 0 0 0 0 -6.8892 0.6178 -2.1219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC00588918 > 53.261 > 0.000111357 > 1 > ZINC00588918-46 $$$$ ZINC00594114 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.5062 3.9905 0.7695 C 0 0 0 0 0 0 1.5860 2.4957 0.4331 C 0 0 2 0 0 0 1.9946 1.9899 1.3108 H 0 0 0 0 0 0 2.5199 2.2498 -0.7740 C 0 0 0 0 0 0 2.7702 0.8407 -1.0846 N 0 0 0 0 0 0 2.2252 -0.2403 -0.3409 C 0 0 0 0 0 0 2.9735 -1.4533 -0.0499 C 0 0 0 0 0 0 4.3187 -1.8088 -0.3053 C 0 0 0 0 0 0 4.8557 -3.0623 0.0356 C 0 0 0 0 0 0 4.0264 -4.0135 0.6727 C 0 0 0 0 0 0 2.6865 -3.6983 0.9593 C 0 0 0 0 0 0 2.1709 -2.4383 0.6075 C 0 0 0 0 0 0 0.5405 -1.8439 0.8730 S 0 0 0 0 0 0 0.9458 -0.3055 0.1634 C 0 0 0 0 0 0 -0.1320 0.7040 0.1328 C 0 0 0 0 0 0 -1.3192 0.3929 0.0808 O 0 0 0 0 0 0 0.2355 1.9911 0.1809 N 0 0 0 0 0 0 6.1787 -3.2731 -0.2802 O 0 0 0 0 0 0 6.7346 -4.5523 -0.0152 C 0 0 0 0 0 0 3.3482 0.6388 -2.4157 C 0 0 0 0 0 0 2.6233 -0.3945 -3.2613 C 0 0 0 0 0 0 1.2457 -0.2546 -3.5236 C 0 0 0 0 0 0 0.5729 -1.2242 -4.2890 C 0 0 0 0 0 0 1.2737 -2.3347 -4.7981 C 0 0 0 0 0 0 2.6597 -2.4862 -4.5425 C 0 0 0 0 0 0 3.3207 -1.5073 -3.7743 C 0 0 0 0 0 0 3.4221 -3.5401 -4.9967 O 0 0 0 0 0 0 2.7731 -4.5662 -5.7325 C 0 0 0 0 0 0 0.8712 4.1676 1.6383 H 0 0 0 0 0 0 2.4938 4.3896 1.0034 H 0 0 0 0 0 0 1.1058 4.5688 -0.0640 H 0 0 0 0 0 0 3.4851 2.7224 -0.5851 H 0 0 0 0 0 0 2.1001 2.7476 -1.6500 H 0 0 0 0 0 0 4.9564 -1.0848 -0.7810 H 0 0 0 0 0 0 4.3941 -4.9889 0.9534 H 0 0 0 0 0 0 2.0473 -4.4189 1.4470 H 0 0 0 0 0 0 -0.5188 2.6548 0.1284 H 0 0 0 0 0 0 6.7282 -4.7753 1.0525 H 0 0 0 0 0 0 6.2014 -5.3374 -0.5529 H 0 0 0 0 0 0 7.7718 -4.5699 -0.3493 H 0 0 0 0 0 0 3.3545 1.5709 -2.9826 H 0 0 0 0 0 0 4.3963 0.3594 -2.3137 H 0 0 0 0 0 0 0.7039 0.5886 -3.1195 H 0 0 0 0 0 0 -0.4851 -1.1190 -4.4795 H 0 0 0 0 0 0 0.7230 -3.0582 -5.3786 H 0 0 0 0 0 0 4.3743 -1.6267 -3.5683 H 0 0 0 0 0 0 2.3433 -4.1814 -6.6582 H 0 0 0 0 0 0 3.5011 -5.3317 -6.0005 H 0 0 0 0 0 0 1.9917 -5.0466 -5.1421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00594114 > 2_R_17_4_1_3 > 10.8183 > 7.3141e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC00594114-47 $$$$ ZINC00598033 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.5722 1.3791 0.8615 C 0 0 0 0 0 0 0.6002 0.6362 0.6313 C 0 0 0 0 0 0 1.6930 1.2593 0.0044 C 0 0 0 0 0 0 0.4984 3.3251 -0.1722 C 0 0 0 0 0 0 -0.6240 2.7311 0.4562 C 0 0 0 0 0 0 0.5196 4.6212 -0.5915 N 0 0 0 0 0 0 -0.6515 5.2673 -1.1962 C 0 0 0 0 0 0 -0.7685 6.7680 -0.8446 C 0 0 0 0 0 0 1.6485 6.8628 -0.4356 C 0 0 0 0 0 0 1.7716 5.3627 -0.7855 C 0 0 0 0 0 0 0.4040 8.9650 -0.7959 C 0 0 0 0 0 0 -0.4716 9.7409 -1.8003 C 0 0 0 0 0 0 -0.4117 11.2751 -1.6221 C 0 0 0 0 0 0 -1.0132 11.7827 -0.2927 C 0 0 0 0 0 0 -2.5502 11.6581 -0.2456 C 0 0 0 0 0 0 -3.2490 12.3473 -1.4426 C 0 0 0 0 0 0 -2.6210 11.8895 -2.7774 C 0 0 0 0 0 0 -1.0840 12.0126 -2.7971 C 0 0 0 0 0 0 -4.7343 12.1140 -1.4394 C 0 0 0 0 0 0 -5.7354 13.0527 -1.5203 C 0 0 0 0 0 0 -7.0454 12.4908 -1.5084 C 0 0 0 0 0 0 -7.0363 11.1240 -1.4288 C 0 0 0 0 0 0 -5.4120 10.4997 -1.3769 S 0 0 0 0 0 0 -2.9667 13.7247 -1.3247 O 0 0 0 0 0 0 -1.4201 0.9133 1.3472 H 0 0 0 0 0 0 0.6603 -0.4044 0.9331 H 0 0 0 0 0 0 2.6270 0.7490 -0.2106 H 0 0 0 0 0 0 -1.5310 3.2803 0.6629 H 0 0 0 0 0 0 -0.5754 5.1484 -2.2788 H 0 0 0 0 0 0 -1.5771 4.7638 -0.9173 H 0 0 0 0 0 0 -1.0351 6.8770 0.2091 H 0 0 0 0 0 0 -1.5939 7.1968 -1.4147 H 0 0 0 0 0 0 1.5417 6.9769 0.6457 H 0 0 0 0 0 0 2.5758 7.3721 -0.7070 H 0 0 0 0 0 0 2.5638 4.9327 -0.1690 H 0 0 0 0 0 0 2.0903 5.2412 -1.8225 H 0 0 0 0 0 0 0.0393 9.1020 0.2237 H 0 0 0 0 0 0 1.4058 9.3995 -0.8210 H 0 0 0 0 0 0 -0.1383 9.5095 -2.8135 H 0 0 0 0 0 0 -1.5091 9.4139 -1.7445 H 0 0 0 0 0 0 0.6404 11.5665 -1.6363 H 0 0 0 0 0 0 -0.5696 11.2845 0.5677 H 0 0 0 0 0 0 -0.7502 12.8360 -0.1740 H 0 0 0 0 0 0 -2.9247 12.0747 0.6909 H 0 0 0 0 0 0 -2.8149 10.6024 -0.2200 H 0 0 0 0 0 0 -3.0423 12.4749 -3.5968 H 0 0 0 0 0 0 -2.9033 10.8576 -2.9828 H 0 0 0 0 0 0 -0.8211 13.0715 -2.7508 H 0 0 0 0 0 0 -0.6956 11.6613 -3.7534 H 0 0 0 0 0 0 -5.5770 14.1194 -1.5970 H 0 0 0 0 0 0 -7.9353 13.1032 -1.5646 H 0 0 0 0 0 0 -7.8859 10.4546 -1.4088 H 0 0 0 0 0 0 -3.4315 14.0633 -0.5741 H 0 0 0 0 0 0 1.6005 2.5599 -0.3651 N 0 3 0 0 0 0 2.4217 2.9489 -0.8319 H 0 0 0 0 0 0 0.4938 7.5117 -1.1129 N 0 3 0 0 0 0 0.6738 7.4685 -2.1085 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 54 2 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 56 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 24 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC00598033 > 111.926 > 7.18371e-05 > 1 > ZINC00598033-48 $$$$ ZINC00599609 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.6645 1.5017 -3.7320 C 0 0 0 0 0 0 -0.7036 1.4621 -2.1998 C 0 0 0 0 0 0 0.6942 1.6246 -1.5745 C 0 0 0 0 0 0 0.2201 2.8423 0.5371 C 0 0 0 0 0 0 -0.6197 2.6280 1.8163 C 0 0 0 0 0 0 -1.9499 1.8963 1.5308 C 0 0 0 0 0 0 -2.8414 1.7934 2.7845 C 0 0 0 0 0 0 -3.0659 3.1266 3.3685 N 0 0 0 0 0 0 -1.8138 3.8049 3.7352 C 0 0 0 0 0 0 -0.9089 3.9758 2.5036 C 0 0 0 0 0 0 -4.2575 3.7800 3.4008 C 0 0 0 0 0 0 -4.3363 4.9986 3.5446 O 0 0 0 0 0 0 -5.5230 2.9829 3.2449 C 0 0 0 0 0 0 -6.5016 3.3998 2.3162 C 0 0 0 0 0 0 -7.7043 2.6797 2.1764 C 0 0 0 0 0 0 -7.9439 1.5468 2.9773 C 0 0 0 0 0 0 -6.9864 1.1405 3.9261 C 0 0 0 0 0 0 -5.7837 1.8609 4.0662 C 0 0 0 0 0 0 1.8805 0.9881 0.5316 C 0 0 0 0 0 0 3.2316 1.6570 0.1607 C 0 0 0 0 0 0 4.2029 0.5290 0.3705 C 0 0 0 0 0 0 5.6038 0.6199 0.4449 C 0 0 0 0 0 0 6.3386 -0.5692 0.6447 C 0 0 0 0 0 0 5.6759 -1.8137 0.7646 C 0 0 0 0 0 0 4.2681 -1.8887 0.6868 C 0 0 0 0 0 0 3.5505 -0.6961 0.4887 C 0 0 0 0 0 0 2.0592 -0.5440 0.3755 C 0 0 0 0 0 0 -0.0436 0.7029 -4.1404 H 0 0 0 0 0 0 -1.6649 1.3810 -4.1508 H 0 0 0 0 0 0 -0.2714 2.4507 -4.0999 H 0 0 0 0 0 0 -1.1457 0.5142 -1.8881 H 0 0 0 0 0 0 -1.3802 2.2445 -1.8536 H 0 0 0 0 0 0 1.1518 2.5625 -1.8964 H 0 0 0 0 0 0 1.3321 0.8326 -1.9700 H 0 0 0 0 0 0 1.0951 3.4589 0.7519 H 0 0 0 0 0 0 -0.3764 3.4281 -0.1645 H 0 0 0 0 0 0 -0.0522 2.0289 2.5299 H 0 0 0 0 0 0 -2.5053 2.4267 0.7544 H 0 0 0 0 0 0 -1.7712 0.8915 1.1477 H 0 0 0 0 0 0 -2.3719 1.1594 3.5381 H 0 0 0 0 0 0 -3.7628 1.2852 2.5018 H 0 0 0 0 0 0 -1.3074 3.2097 4.4963 H 0 0 0 0 0 0 -1.9882 4.7770 4.2020 H 0 0 0 0 0 0 0.0224 4.4572 2.8068 H 0 0 0 0 0 0 -1.3929 4.6621 1.8057 H 0 0 0 0 0 0 -6.3324 4.2815 1.7135 H 0 0 0 0 0 0 -8.4498 3.0041 1.4641 H 0 0 0 0 0 0 -8.8711 1.0004 2.8763 H 0 0 0 0 0 0 -7.1827 0.2840 4.5555 H 0 0 0 0 0 0 -5.0655 1.5537 4.8130 H 0 0 0 0 0 0 1.7966 1.1216 1.6118 H 0 0 0 0 0 0 3.2947 1.9700 -0.8814 H 0 0 0 0 0 0 3.4703 2.5096 0.7983 H 0 0 0 0 0 0 6.1139 1.5686 0.3524 H 0 0 0 0 0 0 7.4174 -0.5302 0.7061 H 0 0 0 0 0 0 6.2545 -2.7144 0.9167 H 0 0 0 0 0 0 3.7659 -2.8417 0.7781 H 0 0 0 0 0 0 1.5436 -1.1098 1.1533 H 0 0 0 0 0 0 1.7461 -0.9239 -0.5972 H 0 0 0 0 0 0 0.6491 1.5598 -0.0873 N 0 3 2 0 0 0 -0.0853 0.9004 0.1273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 60 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 60 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 60 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC00599609 > 60_R_19_4_3_61 > 93.6724 > 8.23059e-05 > 1 > 60_R_19_4_3_61 > 60_R_19_4_3_61 > ZINC00599609-49 $$$$ ZINC00601779 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.1176 -2.8004 0.9099 C 0 0 0 0 0 0 -1.1954 -1.8982 0.8527 C 0 0 0 0 0 0 -1.0163 -0.6175 0.2945 C 0 0 0 0 0 0 0.2430 -0.2210 -0.2133 C 0 0 0 0 0 0 1.3194 -1.1369 -0.1474 C 0 0 0 0 0 0 1.1400 -2.4182 0.4090 C 0 0 0 0 0 0 0.4161 1.0142 -0.7481 N 0 0 0 0 0 0 -0.5726 1.6209 -1.6404 C 0 0 0 0 0 0 -0.7943 3.1076 -1.3181 C 0 0 0 0 0 0 1.4452 3.2341 -0.3185 C 0 0 0 0 0 0 1.6778 1.7436 -0.6220 C 0 0 0 0 0 0 0.3440 5.3073 -1.0837 C 0 0 0 0 0 0 -0.2018 6.0316 -2.3319 C 0 0 0 0 0 0 -0.2202 7.5683 -2.2020 C 0 0 0 0 0 0 -1.2119 8.0570 -1.1222 C 0 0 0 0 0 0 -1.2510 9.5921 -1.0365 C 0 0 0 0 0 0 -1.5995 10.2369 -2.3915 C 0 0 0 0 0 0 -0.6040 9.7594 -3.4637 C 0 0 0 0 0 0 -0.5528 8.2232 -3.5601 C 0 0 0 0 0 0 -2.9700 9.9478 -2.7903 N 0 0 0 0 0 0 -4.1219 10.5356 -2.3368 C 0 0 0 0 0 0 -4.0296 11.4109 -1.3504 N 0 0 0 0 0 0 -5.1753 11.9786 -0.9403 C 0 0 0 0 0 0 -6.4059 11.6517 -1.5211 C 0 0 0 0 0 0 -6.3695 10.7073 -2.5530 C 0 0 0 0 0 0 -5.2176 10.1437 -2.9571 N 0 0 0 0 0 0 -0.2553 -3.7842 1.3371 H 0 0 0 0 0 0 -2.1608 -2.1896 1.2413 H 0 0 0 0 0 0 -1.8599 0.0552 0.2840 H 0 0 0 0 0 0 2.2931 -0.8821 -0.5378 H 0 0 0 0 0 0 1.9677 -3.1120 0.4482 H 0 0 0 0 0 0 -0.2161 1.5097 -2.6660 H 0 0 0 0 0 0 -1.5260 1.0917 -1.6097 H 0 0 0 0 0 0 -1.2956 3.2031 -0.3528 H 0 0 0 0 0 0 -1.4684 3.5296 -2.0635 H 0 0 0 0 0 0 1.0512 3.3436 0.6941 H 0 0 0 0 0 0 2.4035 3.7560 -0.3404 H 0 0 0 0 0 0 2.2879 1.3175 0.1773 H 0 0 0 0 0 0 2.2493 1.6223 -1.5440 H 0 0 0 0 0 0 -0.2918 5.4865 -0.2151 H 0 0 0 0 0 0 1.3168 5.7410 -0.8439 H 0 0 0 0 0 0 0.4161 5.7674 -3.1918 H 0 0 0 0 0 0 -1.2114 5.6942 -2.5685 H 0 0 0 0 0 0 0.7797 7.9023 -1.9178 H 0 0 0 0 0 0 -2.2157 7.6865 -1.3367 H 0 0 0 0 0 0 -0.9445 7.6701 -0.1398 H 0 0 0 0 0 0 -0.2807 9.9631 -0.7036 H 0 0 0 0 0 0 -1.9644 9.9077 -0.2735 H 0 0 0 0 0 0 -1.5160 11.3214 -2.2948 H 0 0 0 0 0 0 0.3900 10.1385 -3.2209 H 0 0 0 0 0 0 -0.8568 10.1920 -4.4331 H 0 0 0 0 0 0 0.1902 7.9411 -4.3072 H 0 0 0 0 0 0 -1.5096 7.8513 -3.9291 H 0 0 0 0 0 0 -3.1182 9.3689 -3.5984 H 0 0 0 0 0 0 -5.1085 12.6985 -0.1380 H 0 0 0 0 0 0 -7.3293 12.1064 -1.1949 H 0 0 0 0 0 0 -7.2722 10.3970 -3.0582 H 0 0 0 0 0 0 0.4980 3.8430 -1.2880 N 0 3 0 0 0 0 0.9215 3.7048 -2.1941 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 58 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 58 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 58 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC00601779 > -69.2851 > 7.35657e-05 > 1 > ZINC00601779-50 $$$$ ZINC00605487 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.1738 -6.6649 -8.9605 C 0 0 0 0 0 0 0.1910 -7.4836 -7.3834 S 0 0 0 0 0 0 0.3488 -6.2490 -6.1283 C 0 0 0 0 0 0 0.6078 -6.6591 -4.8080 C 0 0 0 0 0 0 0.7403 -5.7052 -3.7814 C 0 0 0 0 0 0 0.6192 -4.3279 -4.0631 C 0 0 0 0 0 0 0.3535 -3.9195 -5.3930 C 0 0 0 0 0 0 0.2209 -4.8755 -6.4190 C 0 0 0 0 0 0 0.7614 -3.4311 -2.9707 N 0 0 0 0 0 0 0.8254 -2.0495 -2.9841 C 0 0 0 0 0 0 0.7725 -1.2908 -3.9494 O 0 0 0 0 0 0 0.9804 -1.6254 -1.7160 O 0 0 0 0 0 0 1.0369 -0.2324 -1.4413 C 0 0 0 0 0 0 0.5502 0.0157 -0.0071 C 0 0 0 0 0 0 0.6607 1.5072 0.3592 C 0 0 0 0 0 0 2.5593 1.7814 -1.1992 C 0 0 0 0 0 0 2.4749 0.2952 -1.5871 C 0 0 0 0 0 0 2.1930 3.4254 0.6320 C 0 0 0 0 0 0 3.6514 3.7803 0.8466 C 0 0 0 0 0 0 4.3190 3.3476 2.0137 C 0 0 0 0 0 0 5.6787 3.6595 2.2053 C 0 0 0 0 0 0 6.3745 4.4060 1.2359 C 0 0 0 0 0 0 5.7103 4.8472 0.0761 C 0 0 0 0 0 0 4.3506 4.5379 -0.1188 C 0 0 0 0 0 0 -1.1036 -6.0996 -8.8949 H 0 0 0 0 0 0 0.6349 -5.9897 -9.2403 H 0 0 0 0 0 0 -0.2832 -7.4100 -9.7487 H 0 0 0 0 0 0 0.7043 -7.7115 -4.5837 H 0 0 0 0 0 0 0.9385 -6.0485 -2.7768 H 0 0 0 0 0 0 0.2410 -2.8805 -5.6602 H 0 0 0 0 0 0 0.0198 -4.5356 -7.4223 H 0 0 0 0 0 0 0.8518 -3.8410 -2.0554 H 0 0 0 0 0 0 0.3776 0.3090 -2.1233 H 0 0 0 0 0 0 1.1279 -0.5896 0.6939 H 0 0 0 0 0 0 -0.4860 -0.3137 0.0904 H 0 0 0 0 0 0 -0.0252 2.0904 -0.2589 H 0 0 0 0 0 0 0.3421 1.6444 1.3942 H 0 0 0 0 0 0 3.5985 2.1023 -1.2832 H 0 0 0 0 0 0 1.9891 2.3815 -1.9113 H 0 0 0 0 0 0 3.1552 -0.2953 -0.9709 H 0 0 0 0 0 0 2.8142 0.1689 -2.6172 H 0 0 0 0 0 0 1.7326 4.1089 -0.0845 H 0 0 0 0 0 0 1.6728 3.5768 1.5799 H 0 0 0 0 0 0 3.8032 2.7850 2.7793 H 0 0 0 0 0 0 6.1924 3.3351 3.1003 H 0 0 0 0 0 0 7.4175 4.6498 1.3869 H 0 0 0 0 0 0 6.2476 5.4302 -0.6599 H 0 0 0 0 0 0 3.8586 4.8946 -1.0133 H 0 0 0 0 0 0 2.0488 2.0168 0.1822 N 0 3 0 0 0 0 2.6450 1.4855 0.8030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 49 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00605487 > 21.6777 > 6.94031e-05 > 1 > ZINC00605487-51 $$$$ ZINC00625383 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.6666 2.4216 -1.2881 C 0 0 0 0 0 0 -1.1006 1.3034 -0.4065 C 0 0 0 0 0 0 -1.1668 1.6541 1.0674 C 0 0 0 0 0 0 -0.0889 2.3204 1.6861 C 0 0 0 0 0 0 -0.1496 2.6435 3.0554 C 0 0 0 0 0 0 -1.2952 2.3148 3.8104 C 0 0 0 0 0 0 -2.3639 1.6320 3.1962 C 0 0 0 0 0 0 -2.3039 1.3092 1.8269 C 0 0 0 0 0 0 -1.3624 2.6203 5.1452 O 0 0 0 0 0 0 -1.3387 3.9341 5.5578 C 0 0 0 0 0 0 -1.9950 4.9619 4.9520 C 0 0 0 0 0 0 -1.9552 6.2574 5.4176 O 0 0 0 0 0 0 -1.2038 6.5756 6.5250 C 0 0 0 0 0 0 -0.5103 5.5860 7.2532 C 0 0 0 0 0 0 -0.5640 4.1790 6.7902 C 0 0 0 0 0 0 0.0073 3.2755 7.3994 O 0 0 0 0 0 0 0.2278 5.9448 8.4019 C 0 0 0 0 0 0 0.2691 7.2853 8.8282 C 0 0 0 0 0 0 -0.4211 8.2751 8.1029 C 0 0 0 0 0 0 -1.1505 7.9253 6.9428 C 0 0 0 0 0 0 -1.8787 8.9887 6.1320 C 0 0 0 0 0 0 -3.6320 9.4853 7.8128 C 0 0 0 0 0 0 -4.1048 9.7573 5.4143 C 0 0 0 0 0 0 -0.4033 9.5691 8.5353 O 0 0 0 0 0 0 -2.8975 4.8710 3.7347 C 0 0 0 0 0 0 -2.7122 2.6189 -1.0503 H 0 0 0 0 0 0 -1.1104 3.3494 -1.1527 H 0 0 0 0 0 0 -1.6107 2.1507 -2.3428 H 0 0 0 0 0 0 -1.6494 0.3770 -0.5823 H 0 0 0 0 0 0 -0.0653 1.0990 -0.6832 H 0 0 0 0 0 0 0.7910 2.5774 1.1137 H 0 0 0 0 0 0 0.6866 3.1393 3.5257 H 0 0 0 0 0 0 -3.2318 1.3558 3.7766 H 0 0 0 0 0 0 -3.1301 0.7895 1.3630 H 0 0 0 0 0 0 0.7630 5.1883 8.9615 H 0 0 0 0 0 0 0.8334 7.5351 9.7164 H 0 0 0 0 0 0 -1.4379 9.9748 6.2883 H 0 0 0 0 0 0 -1.7230 8.7653 5.0751 H 0 0 0 0 0 0 -3.2590 10.4983 7.9749 H 0 0 0 0 0 0 -4.7067 9.4869 8.0010 H 0 0 0 0 0 0 -3.1785 8.8381 8.5645 H 0 0 0 0 0 0 -3.9409 9.3399 4.4192 H 0 0 0 0 0 0 -5.1756 9.7019 5.6169 H 0 0 0 0 0 0 -3.8196 10.8108 5.3906 H 0 0 0 0 0 0 0.2158 9.7249 9.2394 H 0 0 0 0 0 0 -3.6185 4.0616 3.8509 H 0 0 0 0 0 0 -3.4572 5.7941 3.5874 H 0 0 0 0 0 0 -2.3129 4.6899 2.8319 H 0 0 0 0 0 0 -3.3311 9.0150 6.4372 N 0 3 0 0 0 0 -3.6329 8.0509 6.3851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 2 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 49 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 49 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 49 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00625383 > 31.4489 > 8.48534e-05 > 1 > ZINC00625383-52 $$$$ ZINC00643147 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.0064 -3.0095 0.0740 C 0 0 0 0 0 0 1.2442 -2.1329 -0.0040 C 0 0 0 0 0 0 1.0430 -0.7213 -0.0156 C 0 0 0 0 0 0 -0.2119 -0.0742 0.0262 C 0 0 0 0 0 0 -0.3530 1.3075 -0.0240 C 0 0 0 0 0 0 0.7958 2.0802 -0.1414 C 0 0 0 0 0 0 2.0930 1.5380 -0.1874 C 0 0 0 0 0 0 2.1900 0.1309 -0.0869 N 0 0 0 0 0 0 3.4562 -0.4373 -0.0739 C 0 0 0 0 0 0 4.8170 0.1311 -0.0287 C 0 0 0 0 0 0 5.7838 -0.9467 -0.1056 C 0 0 0 0 0 0 5.0346 -2.1658 -0.1563 C 0 0 0 0 0 0 3.6295 -1.8614 -0.1037 C 0 0 0 0 0 0 2.5205 -2.7386 -0.0743 C 0 0 0 0 0 0 2.6610 -4.2063 -0.1025 C 0 0 0 0 0 0 2.5789 -4.9095 -1.3236 C 0 0 0 0 0 0 2.6838 -6.3140 -1.3526 C 0 0 0 0 0 0 2.8668 -7.0302 -0.1545 C 0 0 0 0 0 0 2.9406 -6.3397 1.0701 C 0 0 0 0 0 0 2.8340 -4.9353 1.0935 C 0 0 0 0 0 0 5.5794 -3.4025 -0.1598 N 0 0 0 0 0 0 5.8411 -4.1163 -1.4004 C 0 0 0 0 0 0 6.0739 -4.0192 1.0615 C 0 0 0 0 0 0 7.2694 -0.7971 -0.0591 C 0 0 0 0 0 0 7.8537 0.0772 0.5851 O 0 0 0 0 0 0 7.9112 -1.6958 -0.8224 O 0 0 0 0 0 0 9.3256 -1.6816 -0.8738 C 0 0 0 0 0 0 5.2564 1.5419 0.1183 C 0 0 0 0 0 0 4.9568 2.2675 1.0678 O 0 0 0 0 0 0 6.0119 1.9383 -0.9206 O 0 0 0 0 0 0 6.5593 3.2440 -0.9150 C 0 0 0 0 0 0 -0.6263 -2.8495 -0.8082 H 0 0 0 0 0 0 0.1870 -4.0781 0.1398 H 0 0 0 0 0 0 -0.5892 -2.7471 0.9569 H 0 0 0 0 0 0 -1.1165 -0.6581 0.0917 H 0 0 0 0 0 0 -1.3292 1.7666 0.0078 H 0 0 0 0 0 0 0.6901 3.1532 -0.2065 H 0 0 0 0 0 0 2.9330 2.1876 -0.3200 H 0 0 0 0 0 0 2.4377 -4.3611 -2.2435 H 0 0 0 0 0 0 2.6239 -6.8398 -2.2942 H 0 0 0 0 0 0 2.9484 -8.1073 -0.1745 H 0 0 0 0 0 0 3.0788 -6.8850 1.9921 H 0 0 0 0 0 0 2.8910 -4.4063 2.0335 H 0 0 0 0 0 0 6.9077 -4.1173 -1.6261 H 0 0 0 0 0 0 5.5056 -5.1513 -1.3264 H 0 0 0 0 0 0 5.3167 -3.6524 -2.2369 H 0 0 0 0 0 0 5.6324 -3.5501 1.9420 H 0 0 0 0 0 0 5.8240 -5.0806 1.0871 H 0 0 0 0 0 0 7.1576 -3.9195 1.1288 H 0 0 0 0 0 0 9.7512 -1.8423 0.1176 H 0 0 0 0 0 0 9.6807 -2.4757 -1.5303 H 0 0 0 0 0 0 9.6909 -0.7293 -1.2601 H 0 0 0 0 0 0 5.7708 3.9967 -0.8779 H 0 0 0 0 0 0 7.2156 3.3836 -0.0548 H 0 0 0 0 0 0 7.1444 3.4057 -1.8200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00643147 > 75.2787 > 5.72951e-05 > 1 > ZINC00643147-53 $$$$ ZINC00643150 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.0759 1.0042 0.1595 C 0 0 0 0 0 0 -0.3586 1.7536 1.3747 N 0 0 0 0 0 0 -0.2680 1.0309 2.6359 C 0 0 0 0 0 0 -0.5511 3.0911 1.3451 C 0 0 0 0 0 0 0.5357 4.0424 1.2955 C 0 0 0 0 0 0 -0.0710 5.3468 1.2360 C 0 0 0 0 0 0 -1.5043 5.1743 1.2904 C 0 0 0 0 0 0 -2.5230 6.1542 1.3295 C 0 0 0 0 0 0 -3.8389 5.6727 1.3460 C 0 0 0 0 0 0 -4.1978 4.3045 1.3353 C 0 0 0 0 0 0 -5.5175 3.8182 1.3489 C 0 0 0 0 0 0 -5.8088 2.4578 1.3387 C 0 0 0 0 0 0 -4.7476 1.5559 1.3109 C 0 0 0 0 0 0 -3.3934 1.9445 1.2989 C 0 0 0 0 0 0 -3.1504 3.3354 1.3203 N 0 0 0 0 0 0 -1.8385 3.7804 1.3166 C 0 0 0 0 0 0 -2.3046 7.6066 1.3959 C 0 0 0 0 0 0 -1.9326 8.2172 2.6131 C 0 0 0 0 0 0 -1.7260 9.6086 2.6849 C 0 0 0 0 0 0 -1.8963 10.4044 1.5364 C 0 0 0 0 0 0 -2.2762 9.8063 0.3199 C 0 0 0 0 0 0 -2.4828 8.4146 0.2532 C 0 0 0 0 0 0 0.6724 6.6196 1.1316 C 0 0 0 0 0 0 0.6005 7.3788 0.1656 O 0 0 0 0 0 0 1.4261 6.8407 2.2186 O 0 0 0 0 0 0 2.2071 8.0195 2.2785 C 0 0 0 0 0 0 2.0070 3.7840 1.2580 C 0 0 0 0 0 0 2.8207 4.5361 0.7174 O 0 0 0 0 0 0 2.3694 2.6646 1.9035 O 0 0 0 0 0 0 3.7359 2.2975 1.9483 C 0 0 0 0 0 0 -0.5229 0.0103 0.1994 H 0 0 0 0 0 0 1.0000 0.8909 0.0219 H 0 0 0 0 0 0 -0.4787 1.5175 -0.7152 H 0 0 0 0 0 0 0.7550 0.7002 2.8174 H 0 0 0 0 0 0 -0.5727 1.6633 3.4715 H 0 0 0 0 0 0 -0.9140 0.1526 2.6282 H 0 0 0 0 0 0 -4.6369 6.4000 1.3760 H 0 0 0 0 0 0 -6.3346 4.5241 1.3663 H 0 0 0 0 0 0 -6.8306 2.1107 1.3473 H 0 0 0 0 0 0 -4.9717 0.4995 1.2949 H 0 0 0 0 0 0 -2.6193 1.2048 1.2630 H 0 0 0 0 0 0 -1.8006 7.6097 3.4969 H 0 0 0 0 0 0 -1.4375 10.0641 3.6209 H 0 0 0 0 0 0 -1.7361 11.4717 1.5872 H 0 0 0 0 0 0 -2.4043 10.4124 -0.5650 H 0 0 0 0 0 0 -2.7646 7.9592 -0.6852 H 0 0 0 0 0 0 2.7545 8.0559 3.2200 H 0 0 0 0 0 0 2.9295 8.0469 1.4615 H 0 0 0 0 0 0 1.5752 8.9066 2.2150 H 0 0 0 0 0 0 4.1305 2.1472 0.9426 H 0 0 0 0 0 0 4.3289 3.0671 2.4442 H 0 0 0 0 0 0 3.8518 1.3666 2.5030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00643150 > 48.117 > 0.000147693 > 1 > ZINC00643150-54 $$$$ ZINC00663270 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 2.6650 -13.3102 0.3464 C 0 0 0 0 0 0 1.7895 -12.1953 0.4267 O 0 0 0 0 0 0 2.3434 -10.9343 0.4479 C 0 0 0 0 0 0 1.4535 -9.8461 0.5118 C 0 0 0 0 0 0 1.9336 -8.5224 0.5372 C 0 0 0 0 0 0 3.3194 -8.2478 0.5004 C 0 0 0 0 0 0 4.2087 -9.3442 0.4361 C 0 0 0 0 0 0 3.7337 -10.6707 0.4091 C 0 0 0 0 0 0 3.8261 -6.8587 0.5401 C 0 0 0 0 0 0 5.0197 -6.5242 1.2183 C 0 0 0 0 0 0 5.4676 -5.1873 1.2235 C 0 0 0 0 0 0 4.7267 -4.1887 0.5536 C 0 0 0 0 0 0 4.9268 -2.7616 0.3806 C 0 0 0 0 0 0 3.8963 -2.1938 -0.3454 C 0 0 0 0 0 0 2.6962 -3.3443 -0.8863 S 0 0 0 0 0 0 3.5395 -4.6571 -0.0890 C 0 0 0 0 0 0 3.0759 -5.9416 -0.1141 N 0 0 0 0 0 0 3.6962 -0.8021 -0.7667 C 0 0 0 0 0 0 4.6155 -0.1782 -1.2998 O 0 0 0 0 0 0 2.3646 -0.1728 -0.5260 C 0 0 0 0 0 0 1.9279 0.8709 -1.3731 C 0 0 0 0 0 0 0.6772 1.4849 -1.1659 C 0 0 0 0 0 0 -0.1499 1.0693 -0.1064 C 0 0 0 0 0 0 0.2960 0.0486 0.7728 C 0 0 0 0 0 0 1.5415 -0.5690 0.5545 C 0 0 0 0 0 0 -0.4693 -0.3617 1.8401 O 0 0 0 0 0 0 -1.5203 0.5329 2.1880 C 0 0 0 0 0 0 -2.2658 0.9687 0.9169 C 0 0 0 0 0 0 -1.3740 1.6751 0.0618 O 0 0 0 0 0 0 6.0558 -2.1189 0.9322 N 0 0 0 0 0 0 3.2589 -13.2856 -0.5682 H 0 0 0 0 0 0 3.3302 -13.3574 1.2095 H 0 0 0 0 0 0 2.0776 -14.2283 0.3329 H 0 0 0 0 0 0 0.3895 -10.0295 0.5405 H 0 0 0 0 0 0 1.2279 -7.7059 0.5869 H 0 0 0 0 0 0 5.2732 -9.1700 0.3937 H 0 0 0 0 0 0 4.4582 -11.4684 0.3558 H 0 0 0 0 0 0 5.5805 -7.2835 1.7434 H 0 0 0 0 0 0 6.3724 -4.9139 1.7429 H 0 0 0 0 0 0 2.5523 1.2006 -2.1924 H 0 0 0 0 0 0 0.3459 2.2736 -1.8254 H 0 0 0 0 0 0 1.8621 -1.3429 1.2369 H 0 0 0 0 0 0 -2.2008 0.0283 2.8739 H 0 0 0 0 0 0 -1.1124 1.3972 2.7141 H 0 0 0 0 0 0 -2.6763 0.1047 0.3923 H 0 0 0 0 0 0 -3.1020 1.6203 1.1707 H 0 0 0 0 0 0 6.2991 -1.1889 0.6088 H 0 0 0 0 0 0 6.8429 -2.6594 1.2630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00663270 > 66.0369 > 8.48328e-05 > 1 > ZINC00663270-55 $$$$ ZINC00663541 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 3.4175 -5.8682 -2.7671 C 0 0 0 0 0 0 2.5075 -4.9319 -2.2090 O 0 0 0 0 0 0 1.5077 -5.4068 -1.3894 C 0 0 0 0 0 0 1.3180 -6.7740 -1.0708 C 0 0 0 0 0 0 0.2606 -7.1670 -0.2288 C 0 0 0 0 0 0 -0.6125 -6.2024 0.3078 C 0 0 0 0 0 0 -0.4307 -4.8334 0.0132 C 0 0 0 0 0 0 0.6265 -4.4519 -0.8461 C 0 0 0 0 0 0 -1.3750 -3.8299 0.5861 C 0 0 0 0 0 0 -2.5296 -4.1323 0.8934 O 0 0 0 0 0 0 -0.8979 -2.4552 0.7756 C 0 0 0 0 0 0 -1.4566 -1.2578 0.3700 C 0 0 0 0 0 0 -0.6470 -0.1147 0.7897 C 0 0 0 0 0 0 -0.7726 1.2985 0.6104 C 0 0 0 0 0 0 0.2234 2.1185 1.1801 C 0 0 0 0 0 0 1.2830 1.5639 1.8831 C 0 0 0 0 0 0 1.4797 0.2539 2.0970 N 0 0 0 0 0 0 0.5079 -0.5376 1.5436 C 0 0 0 0 0 0 0.5658 -2.2801 1.7060 S 0 0 0 0 0 0 2.2304 2.6142 2.3908 C 0 0 0 0 0 0 1.5102 3.9460 2.0696 C 0 0 0 0 0 0 0.3279 3.6210 1.1249 C 0 0 0 0 0 0 -1.8842 1.9020 -0.1425 C 0 0 0 0 0 0 -1.9020 1.8877 -1.5506 C 0 0 0 0 0 0 -2.9904 2.4636 -2.2283 C 0 0 0 0 0 0 -4.0256 3.0355 -1.4712 C 0 0 0 0 0 0 -4.0236 3.0542 -0.1254 N 0 0 0 0 0 0 -2.9756 2.5010 0.5167 C 0 0 0 0 0 0 -2.6498 -1.0957 -0.3679 N 0 0 0 0 0 0 3.9683 -6.4004 -1.9903 H 0 0 0 0 0 0 2.9059 -6.5885 -3.4068 H 0 0 0 0 0 0 4.1449 -5.3395 -3.3829 H 0 0 0 0 0 0 1.9665 -7.5419 -1.4635 H 0 0 0 0 0 0 0.1174 -8.2121 0.0047 H 0 0 0 0 0 0 -1.4246 -6.5155 0.9504 H 0 0 0 0 0 0 0.7725 -3.4131 -1.1057 H 0 0 0 0 0 0 2.4218 2.4932 3.4575 H 0 0 0 0 0 0 3.1765 2.5333 1.8549 H 0 0 0 0 0 0 1.1049 4.3474 2.9992 H 0 0 0 0 0 0 2.1816 4.7025 1.6628 H 0 0 0 0 0 0 -0.5964 4.1018 1.4475 H 0 0 0 0 0 0 0.5410 3.9308 0.1011 H 0 0 0 0 0 0 -1.0921 1.4339 -2.1032 H 0 0 0 0 0 0 -3.0333 2.4651 -3.3073 H 0 0 0 0 0 0 -4.8779 3.4860 -1.9580 H 0 0 0 0 0 0 -3.0102 2.5334 1.5959 H 0 0 0 0 0 0 -3.3252 -1.8519 -0.3873 H 0 0 0 0 0 0 -3.0611 -0.1732 -0.4441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00663541 > 55.6121 > 6.89541e-05 > 1 > ZINC00663541-56 $$$$ ZINC00663669 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 1.0790 5.5620 -10.2498 C 0 0 0 0 0 0 -0.2072 5.0492 -10.5642 O 0 0 0 0 0 0 -1.0164 4.6428 -9.5263 C 0 0 0 0 0 0 -2.2866 4.1397 -9.8673 C 0 0 0 0 0 0 -3.1809 3.6998 -8.8721 C 0 0 0 0 0 0 -2.8168 3.7468 -7.5084 C 0 0 0 0 0 0 -1.5467 4.2646 -7.1616 C 0 0 0 0 0 0 -0.6532 4.7044 -8.1585 C 0 0 0 0 0 0 -3.7900 3.2814 -6.4743 C 0 0 0 0 0 0 -5.0055 3.2940 -6.6773 O 0 0 0 0 0 0 -3.2620 2.8074 -5.1901 C 0 0 0 0 0 0 -3.5930 3.1807 -3.9011 C 0 0 0 0 0 0 -2.8230 2.4330 -2.9074 C 0 0 0 0 0 0 -2.7741 2.4545 -1.4778 C 0 0 0 0 0 0 -1.8989 1.5485 -0.8427 C 0 0 0 0 0 0 -1.1131 0.6802 -1.5862 C 0 0 0 0 0 0 -1.0913 0.5969 -2.9251 N 0 0 0 0 0 0 -1.9468 1.4749 -3.5367 C 0 0 0 0 0 0 -2.0789 1.5313 -5.2816 S 0 0 0 0 0 0 -0.2497 -0.1841 -0.7110 C 0 0 0 0 0 0 -0.4484 0.4123 0.7032 C 0 0 0 0 0 0 -1.6560 1.3778 0.6351 C 0 0 0 0 0 0 -3.5894 3.3779 -0.6708 C 0 0 0 0 0 0 -4.6973 2.9206 0.0677 C 0 0 0 0 0 0 -5.4503 3.8401 0.8176 C 0 0 0 0 0 0 -5.0655 5.1906 0.8038 C 0 0 0 0 0 0 -4.0100 5.6432 0.1028 N 0 0 0 0 0 0 -3.2925 4.7551 -0.6141 C 0 0 0 0 0 0 -4.5403 4.1601 -3.5306 N 0 0 0 0 0 0 1.5924 5.8351 -11.1716 H 0 0 0 0 0 0 1.0105 6.4590 -9.6328 H 0 0 0 0 0 0 1.6914 4.8172 -9.7399 H 0 0 0 0 0 0 -2.5777 4.0935 -10.9067 H 0 0 0 0 0 0 -4.1521 3.3221 -9.1611 H 0 0 0 0 0 0 -1.2471 4.3359 -6.1257 H 0 0 0 0 0 0 0.3055 5.0890 -7.8461 H 0 0 0 0 0 0 -0.6043 -1.2138 -0.7627 H 0 0 0 0 0 0 0.7928 -0.1573 -1.0297 H 0 0 0 0 0 0 -0.5564 -0.3506 1.4745 H 0 0 0 0 0 0 0.4392 0.9946 0.9541 H 0 0 0 0 0 0 -1.4474 2.3325 1.1201 H 0 0 0 0 0 0 -2.5391 0.9376 1.0993 H 0 0 0 0 0 0 -4.9671 1.8745 0.0563 H 0 0 0 0 0 0 -6.3060 3.5194 1.3931 H 0 0 0 0 0 0 -5.6201 5.9258 1.3681 H 0 0 0 0 0 0 -2.4546 5.1566 -1.1652 H 0 0 0 0 0 0 -4.8423 4.2315 -2.5664 H 0 0 0 0 0 0 -5.2286 4.4738 -4.2058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00663669 > 60.6197 > 7.53663e-05 > 1 > ZINC00663669-57 $$$$ ZINC00663670 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -0.1023 5.4041 -10.5197 C 0 0 0 0 0 0 -1.0529 4.8795 -9.4637 C 0 0 0 0 0 0 -0.6957 4.9301 -8.1016 C 0 0 0 0 0 0 -1.5787 4.4402 -7.1196 C 0 0 0 0 0 0 -2.8270 3.8836 -7.4886 C 0 0 0 0 0 0 -3.1809 3.8477 -8.8564 C 0 0 0 0 0 0 -2.2984 4.3376 -9.8388 C 0 0 0 0 0 0 -3.7896 3.3642 -6.4714 C 0 0 0 0 0 0 -5.0038 3.3391 -6.6823 O 0 0 0 0 0 0 -3.2543 2.8805 -5.1935 C 0 0 0 0 0 0 -3.6100 3.2106 -3.8992 C 0 0 0 0 0 0 -2.8202 2.4698 -2.9162 C 0 0 0 0 0 0 -2.7837 2.4600 -1.4860 C 0 0 0 0 0 0 -1.8804 1.5729 -0.8638 C 0 0 0 0 0 0 -1.0566 0.7518 -1.6199 C 0 0 0 0 0 0 -1.0211 0.7000 -2.9601 N 0 0 0 0 0 0 -1.9036 1.5599 -3.5592 C 0 0 0 0 0 0 -2.0238 1.6514 -5.3035 S 0 0 0 0 0 0 -0.1683 -0.0994 -0.7569 C 0 0 0 0 0 0 -0.4004 0.4566 0.6686 C 0 0 0 0 0 0 -1.6429 1.3776 0.6117 C 0 0 0 0 0 0 -3.6398 3.3333 -0.6655 C 0 0 0 0 0 0 -4.7353 2.8176 0.0527 C 0 0 0 0 0 0 -5.5285 3.6904 0.8168 C 0 0 0 0 0 0 -5.1949 5.0545 0.8372 C 0 0 0 0 0 0 -4.1519 5.5625 0.1559 N 0 0 0 0 0 0 -3.3957 4.7190 -0.5750 C 0 0 0 0 0 0 -4.5974 4.1441 -3.5147 N 0 0 0 0 0 0 0.5623 4.6081 -10.8560 H 0 0 0 0 0 0 -0.6498 5.7831 -11.3832 H 0 0 0 0 0 0 0.5072 6.2179 -10.1256 H 0 0 0 0 0 0 0.2553 5.3478 -7.8032 H 0 0 0 0 0 0 -1.2893 4.5020 -6.0802 H 0 0 0 0 0 0 -4.1361 3.4391 -9.1570 H 0 0 0 0 0 0 -2.5842 4.2965 -10.8802 H 0 0 0 0 0 0 -0.4835 -1.1402 -0.8351 H 0 0 0 0 0 0 0.8749 -0.0262 -1.0660 H 0 0 0 0 0 0 -0.4856 -0.3272 1.4215 H 0 0 0 0 0 0 0.4626 1.0659 0.9401 H 0 0 0 0 0 0 -1.4742 2.3280 1.1199 H 0 0 0 0 0 0 -2.5126 0.8941 1.0581 H 0 0 0 0 0 0 -4.9652 1.7626 0.0150 H 0 0 0 0 0 0 -6.3759 3.3245 1.3773 H 0 0 0 0 0 0 -5.7814 5.7550 1.4133 H 0 0 0 0 0 0 -2.5694 5.1644 -1.1096 H 0 0 0 0 0 0 -4.9100 4.1830 -2.5522 H 0 0 0 0 0 0 -5.2880 4.4521 -4.1902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00663670 > 58.1544 > 9.16153e-05 > 1 > ZINC00663670-58 $$$$ ZINC00706771 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.2963 5.2214 1.0242 C 0 0 0 0 0 0 6.1491 4.3066 1.4596 C 0 0 0 0 0 0 5.0656 4.4727 0.5633 O 0 0 0 0 0 0 3.8948 3.8683 0.8273 C 0 0 0 0 0 0 3.6942 3.1271 1.7947 O 0 0 0 0 0 0 2.8075 4.2470 -0.2073 C 0 0 1 0 0 0 3.2348 4.1186 -1.2003 H 0 0 0 0 0 0 1.6148 3.3434 -0.1330 C 0 0 0 0 0 0 0.5036 3.9637 0.0557 N 0 0 0 0 0 0 0.7065 5.3055 0.0393 N 0 0 2 0 0 0 2.1369 5.6467 -0.0494 C 0 0 0 0 0 0 2.5366 6.4028 1.2459 C 0 0 0 0 0 0 3.4147 7.5164 1.2298 C 0 0 0 0 0 0 3.7714 8.1765 2.4215 C 0 0 0 0 0 0 3.2600 7.7355 3.6546 C 0 0 0 0 0 0 2.3911 6.6313 3.6935 C 0 0 0 0 0 0 2.0330 5.9740 2.5013 C 0 0 0 0 0 0 2.4060 6.5053 -1.3080 C 0 0 0 0 0 0 3.6870 6.5229 -1.9156 C 0 0 0 0 0 0 3.9394 7.3127 -3.0536 C 0 0 0 0 0 0 2.9156 8.1052 -3.6022 C 0 0 0 0 0 0 1.6418 8.1104 -3.0063 C 0 0 0 0 0 0 1.3907 7.3208 -1.8675 C 0 0 0 0 0 0 1.7005 1.8734 -0.3005 C 0 0 0 0 0 0 2.7140 1.3148 -0.7263 O 0 0 0 0 0 0 0.5555 1.2499 0.0411 O 0 0 0 0 0 0 0.4794 -0.1595 -0.0623 C 0 0 0 0 0 0 -0.9087 -0.6205 0.3889 C 0 0 0 0 0 0 8.1486 5.1200 1.6959 H 0 0 0 0 0 0 7.6321 4.9768 0.0164 H 0 0 0 0 0 0 6.9854 6.2664 1.0326 H 0 0 0 0 0 0 5.8360 4.5586 2.4743 H 0 0 0 0 0 0 6.4703 3.2640 1.4624 H 0 0 0 0 0 0 0.1382 5.8623 0.6699 H 0 0 0 0 0 0 3.8313 7.8906 0.3076 H 0 0 0 0 0 0 4.4399 9.0246 2.3874 H 0 0 0 0 0 0 3.5361 8.2409 4.5689 H 0 0 0 0 0 0 2.0030 6.2816 4.6394 H 0 0 0 0 0 0 1.3834 5.1120 2.5644 H 0 0 0 0 0 0 4.4981 5.9402 -1.5054 H 0 0 0 0 0 0 4.9216 7.3128 -3.5039 H 0 0 0 0 0 0 3.1077 8.7115 -4.4757 H 0 0 0 0 0 0 0.8542 8.7221 -3.4221 H 0 0 0 0 0 0 0.4040 7.3525 -1.4303 H 0 0 0 0 0 0 0.6623 -0.4658 -1.0933 H 0 0 0 0 0 0 1.2499 -0.6185 0.5592 H 0 0 0 0 0 0 -1.6881 -0.1783 -0.2320 H 0 0 0 0 0 0 -0.9992 -1.7044 0.3205 H 0 0 0 0 0 0 -1.0989 -0.3322 1.4230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00706771 > 6_R_4_8_11_7 > 26.3366 > 5.32554e-05 > 1 > 6_R_4_8_11_7 > 10_S_9_11_34 > 6_R_4_8_11_7 > 10_S_9_11_34 > ZINC00706771-59 $$$$ ZINC00717105 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.9868 1.0278 -4.7050 C 0 0 0 0 0 0 1.9267 1.2882 -3.6570 C 0 0 0 0 0 0 1.5646 0.2808 -2.7452 C 0 0 0 0 0 0 0.5696 0.5440 -1.7767 C 0 0 0 0 0 0 -0.0582 1.8202 -1.7380 C 0 0 0 0 0 0 -1.1011 2.4169 -0.9067 C 0 0 0 0 0 0 -1.3218 3.7389 -1.2383 C 0 0 0 0 0 0 -0.3897 4.2915 -2.6036 S 0 0 0 0 0 0 0.4198 2.7435 -2.7255 C 0 0 0 0 0 0 1.3773 2.5180 -3.6736 N 0 0 0 0 0 0 -2.2596 4.7480 -0.6863 C 0 0 0 0 0 0 -3.4601 4.4644 -0.6423 O 0 0 0 0 0 0 -1.7468 5.8848 -0.1346 N 0 0 0 0 0 0 -0.3713 6.0132 0.2542 C 0 0 0 0 0 0 0.2424 5.0525 1.0948 C 0 0 0 0 0 0 1.5938 5.1901 1.4650 C 0 0 0 0 0 0 2.3420 6.2912 1.0079 C 0 0 0 0 0 0 1.7378 7.2576 0.1820 C 0 0 0 0 0 0 0.3870 7.1215 -0.1915 C 0 0 0 0 0 0 -2.5626 7.0359 0.1473 C 0 0 0 0 0 0 -2.3773 7.7725 1.3444 C 0 0 0 0 0 0 -3.1618 8.9092 1.6188 C 0 0 0 0 0 0 -4.1428 9.3277 0.7014 C 0 0 0 0 0 0 -4.3383 8.6079 -0.4915 C 0 0 0 0 0 0 -3.5539 7.4715 -0.7678 C 0 0 0 0 0 0 -1.7610 1.7022 0.1170 N 0 0 0 0 0 0 0.1871 -0.5322 -0.7761 C 0 0 0 0 0 0 0.9324 -1.7314 -0.9396 O 0 0 0 0 0 0 0.5810 -2.7266 0.0061 C 0 0 0 0 0 0 2.5317 0.6031 -5.5997 H 0 0 0 0 0 0 3.4962 1.9509 -4.9844 H 0 0 0 0 0 0 3.7363 0.3291 -4.3333 H 0 0 0 0 0 0 2.0467 -0.6861 -2.7841 H 0 0 0 0 0 0 -0.3174 4.2011 1.4580 H 0 0 0 0 0 0 2.0564 4.4490 2.1008 H 0 0 0 0 0 0 3.3794 6.3953 1.2921 H 0 0 0 0 0 0 2.3111 8.1043 -0.1672 H 0 0 0 0 0 0 -0.0652 7.8697 -0.8275 H 0 0 0 0 0 0 -1.6330 7.4681 2.0668 H 0 0 0 0 0 0 -3.0110 9.4593 2.5364 H 0 0 0 0 0 0 -4.7461 10.1988 0.9132 H 0 0 0 0 0 0 -5.0926 8.9260 -1.1965 H 0 0 0 0 0 0 -3.7237 6.9375 -1.6921 H 0 0 0 0 0 0 -1.7898 0.6947 0.0648 H 0 0 0 0 0 0 -2.6304 2.0977 0.4600 H 0 0 0 0 0 0 0.3433 -0.1403 0.2304 H 0 0 0 0 0 0 -0.8757 -0.7502 -0.8905 H 0 0 0 0 0 0 1.1801 -3.6212 -0.1644 H 0 0 0 0 0 0 0.7681 -2.3870 1.0258 H 0 0 0 0 0 0 -0.4700 -3.0045 -0.0836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00717105 > 94.6879 > 0.00012252 > 1 > ZINC00717105-60 $$$$ ZINC00727373 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 1.0221 7.7608 -0.1626 C 0 0 0 0 0 0 0.5656 6.5277 0.5989 C 0 0 0 0 0 0 1.1482 6.1919 1.6243 O 0 0 0 0 0 0 -0.5388 5.7389 0.0434 C 0 0 0 0 0 0 -1.7369 6.0728 -0.5706 C 0 0 0 0 0 0 -2.5031 4.9229 -0.8936 N 0 0 0 0 0 0 -1.7755 3.9334 -0.4611 C 0 0 0 0 0 0 -0.6334 4.3598 0.0804 N 0 0 0 0 0 0 0.1293 3.3156 0.5128 C 0 0 0 0 0 0 1.3940 3.2011 1.0862 C 0 0 0 0 0 0 1.8274 1.8953 1.4038 C 0 0 0 0 0 0 1.0225 0.7649 1.1473 C 0 0 0 0 0 0 -0.2513 0.8862 0.5526 C 0 0 0 0 0 0 -0.6694 2.1787 0.2392 C 0 0 0 0 0 0 -1.8366 2.5953 -0.3508 N 0 0 0 0 0 0 -2.9284 1.7019 -0.7498 C 0 0 0 0 0 0 -4.1529 2.3550 -1.4420 C 0 0 0 0 0 0 -5.2466 3.1467 0.6826 C 0 0 0 0 0 0 -5.6701 4.4192 1.4378 C 0 0 0 0 0 0 -6.7244 5.2120 0.6529 C 0 0 0 0 0 0 -6.2113 5.5111 -0.7621 C 0 0 0 0 0 0 -5.7853 4.2194 -1.4809 C 0 0 0 0 0 0 -2.2681 7.4090 -0.8729 C 0 0 0 0 0 0 -2.3112 8.4084 0.1207 C 0 0 0 0 0 0 -2.8356 9.6832 -0.1735 C 0 0 0 0 0 0 -3.3235 9.9619 -1.4654 C 0 0 0 0 0 0 -3.2886 8.9653 -2.4606 C 0 0 0 0 0 0 -2.7640 7.6916 -2.1614 C 0 0 0 0 0 0 0.7262 7.6947 -1.2091 H 0 0 0 0 0 0 0.5853 8.6575 0.2745 H 0 0 0 0 0 0 2.1073 7.8463 -0.1154 H 0 0 0 0 0 0 2.0328 4.0455 1.2775 H 0 0 0 0 0 0 2.8019 1.7616 1.8527 H 0 0 0 0 0 0 1.3953 -0.2176 1.4065 H 0 0 0 0 0 0 -0.8552 0.0144 0.3500 H 0 0 0 0 0 0 -2.5076 0.9617 -1.4325 H 0 0 0 0 0 0 -3.2431 1.1391 0.1294 H 0 0 0 0 0 0 -3.8279 2.7297 -2.4145 H 0 0 0 0 0 0 -4.9082 1.5940 -1.6445 H 0 0 0 0 0 0 -6.0786 2.4429 0.6261 H 0 0 0 0 0 0 -4.4569 2.6624 1.2565 H 0 0 0 0 0 0 -4.7950 5.0485 1.6143 H 0 0 0 0 0 0 -6.0587 4.1577 2.4235 H 0 0 0 0 0 0 -6.9590 6.1427 1.1727 H 0 0 0 0 0 0 -7.6561 4.6458 0.6013 H 0 0 0 0 0 0 -5.3654 6.1996 -0.7089 H 0 0 0 0 0 0 -6.9838 6.0234 -1.3381 H 0 0 0 0 0 0 -5.3716 4.4794 -2.4569 H 0 0 0 0 0 0 -6.6530 3.5827 -1.6623 H 0 0 0 0 0 0 -1.9438 8.1899 1.1125 H 0 0 0 0 0 0 -2.8624 10.4466 0.5914 H 0 0 0 0 0 0 -3.7220 10.9416 -1.6933 H 0 0 0 0 0 0 -3.6580 9.1797 -3.4534 H 0 0 0 0 0 0 -2.7273 6.9239 -2.9196 H 0 0 0 0 0 0 -4.7721 3.4772 -0.6874 N 0 3 0 0 0 0 -3.9859 4.1328 -0.5837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 55 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00727373 > 38.8491 > 8.65859e-05 > 1 > ZINC00727373-61 $$$$ ZINC00727441 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -1.5536 7.6485 0.1072 C 0 0 0 0 0 0 -1.2444 6.1824 0.1020 C 0 0 0 0 0 0 -0.0191 5.5625 -0.0930 C 0 0 0 0 0 0 -0.3785 4.2352 0.0702 N 0 0 0 0 0 0 0.2310 3.0198 0.0176 C 0 0 0 0 0 0 1.5289 2.5984 -0.2618 C 0 0 0 0 0 0 1.7601 1.2061 -0.2258 C 0 0 0 0 0 0 0.7268 0.2911 0.0689 C 0 0 0 0 0 0 -0.5895 0.7236 0.3379 C 0 0 0 0 0 0 -0.8099 2.1003 0.3043 C 0 0 0 0 0 0 -1.9646 2.8160 0.5078 N 0 0 0 0 0 0 -1.6814 4.1144 0.3367 C 0 0 0 0 0 0 -2.2911 5.2617 0.3655 N 0 0 0 0 0 0 -3.2995 2.2977 0.7679 C 0 0 0 0 0 0 -3.9850 3.0009 1.9680 C 0 0 0 0 0 0 -5.3461 4.7040 0.7662 C 0 0 0 0 0 0 -6.7769 5.1178 0.3793 C 0 0 0 0 0 0 -7.6388 5.3637 1.6245 C 0 0 0 0 0 0 -7.5999 4.1366 2.5446 C 0 0 0 0 0 0 -6.1508 3.7457 2.8853 C 0 0 0 0 0 0 1.3504 6.0430 -0.3293 C 0 0 0 0 0 0 2.2957 5.5242 0.2620 O 0 0 0 0 0 0 1.5694 7.1310 -1.2816 C 0 0 0 0 0 0 2.5950 8.0413 -1.3126 C 0 0 0 0 0 0 2.5062 8.9440 -2.4143 C 0 0 0 0 0 0 1.4234 8.6973 -3.2187 C 0 0 0 0 0 0 0.4921 7.3393 -2.6441 S 0 0 0 0 0 0 -1.9591 7.9668 -0.8529 H 0 0 0 0 0 0 -2.2869 7.8958 0.8742 H 0 0 0 0 0 0 -0.6645 8.2474 0.3047 H 0 0 0 0 0 0 2.3278 3.2772 -0.5069 H 0 0 0 0 0 0 2.7539 0.8346 -0.4343 H 0 0 0 0 0 0 0.9498 -0.7679 0.0826 H 0 0 0 0 0 0 -1.3698 0.0098 0.5525 H 0 0 0 0 0 0 -3.8718 2.4068 -0.1538 H 0 0 0 0 0 0 -3.2429 1.2258 0.9570 H 0 0 0 0 0 0 -4.0468 2.2723 2.7781 H 0 0 0 0 0 0 -3.3848 3.8173 2.3744 H 0 0 0 0 0 0 -4.8434 5.5342 1.2668 H 0 0 0 0 0 0 -4.7846 4.5060 -0.1473 H 0 0 0 0 0 0 -7.2353 4.3481 -0.2439 H 0 0 0 0 0 0 -6.7465 6.0215 -0.2324 H 0 0 0 0 0 0 -8.6671 5.5881 1.3347 H 0 0 0 0 0 0 -7.2740 6.2424 2.1601 H 0 0 0 0 0 0 -8.1137 3.3002 2.0673 H 0 0 0 0 0 0 -8.1540 4.3468 3.4614 H 0 0 0 0 0 0 -6.1626 2.8487 3.5070 H 0 0 0 0 0 0 -5.6823 4.5326 3.4805 H 0 0 0 0 0 0 3.3950 8.0857 -0.5868 H 0 0 0 0 0 0 3.2342 9.7266 -2.5781 H 0 0 0 0 0 0 1.1241 9.2198 -4.1172 H 0 0 0 0 0 0 -5.3491 3.5062 1.6541 N 0 3 0 0 0 0 -5.8193 2.7725 1.1448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00727441 > 63.6604 > 7.06045e-05 > 1 > ZINC00727441-62 $$$$ ZINC00752344 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.9439 4.1957 3.0967 C 0 0 0 0 0 0 2.2565 3.1543 2.1805 O 0 0 0 0 0 0 3.5888 2.8820 1.9261 C 0 0 0 0 0 0 4.6519 3.5335 2.6035 C 0 0 0 0 0 0 5.9914 3.1926 2.3404 C 0 0 0 0 0 0 6.2910 2.1932 1.3998 C 0 0 0 0 0 0 5.2492 1.5399 0.7189 C 0 0 0 0 0 0 3.9011 1.8805 0.9654 C 0 0 0 0 0 0 2.9304 1.2282 0.2801 N 0 0 0 0 0 0 1.8402 1.9222 -0.3989 C 0 0 0 0 0 0 0.4755 1.4455 0.1247 C 0 0 0 0 0 0 1.4924 -0.7087 0.7832 C 0 0 0 0 0 0 2.8555 -0.2281 0.2567 C 0 0 0 0 0 0 -0.9717 -0.5215 0.4754 C 0 0 0 0 0 0 -1.1891 -1.9644 0.0580 C 0 0 0 0 0 0 -1.4715 -2.2685 -1.2911 C 0 0 0 0 0 0 -1.6376 -3.6118 -1.7043 C 0 0 0 0 0 0 -1.5189 -4.6374 -0.7416 C 0 0 0 0 0 0 -1.2614 -4.3511 0.6131 C 0 0 0 0 0 0 -1.0966 -3.0028 1.0102 C 0 0 0 0 0 0 -1.1765 -5.4316 1.4660 O 0 0 0 0 0 0 -1.0559 -5.1875 2.8601 C 0 0 0 0 0 0 -1.6586 -5.9421 -1.1048 O 0 0 0 0 0 0 -1.8954 -3.9860 -3.0056 O 0 0 0 0 0 0 -2.2715 -2.9899 -3.9436 C 0 0 0 0 0 0 2.3045 3.9666 4.1006 H 0 0 0 0 0 0 2.3575 5.1519 2.7729 H 0 0 0 0 0 0 0.8618 4.3110 3.1566 H 0 0 0 0 0 0 4.4721 4.2995 3.3419 H 0 0 0 0 0 0 6.7911 3.6977 2.8644 H 0 0 0 0 0 0 7.3202 1.9319 1.1969 H 0 0 0 0 0 0 5.4991 0.7848 -0.0117 H 0 0 0 0 0 0 1.9242 1.7324 -1.4703 H 0 0 0 0 0 0 1.9348 3.0040 -0.2844 H 0 0 0 0 0 0 -0.3166 1.9062 -0.4677 H 0 0 0 0 0 0 0.3340 1.7820 1.1532 H 0 0 0 0 0 0 1.4210 -0.5010 1.8527 H 0 0 0 0 0 0 1.4363 -1.7918 0.6676 H 0 0 0 0 0 0 3.6523 -0.6639 0.8635 H 0 0 0 0 0 0 3.0217 -0.5769 -0.7641 H 0 0 0 0 0 0 -1.1069 -0.4085 1.5530 H 0 0 0 0 0 0 -1.7490 0.0831 0.0038 H 0 0 0 0 0 0 -1.5558 -1.4670 -2.0089 H 0 0 0 0 0 0 -0.8931 -2.7576 2.0418 H 0 0 0 0 0 0 -0.1143 -4.6913 3.0981 H 0 0 0 0 0 0 -1.8870 -4.5886 3.2351 H 0 0 0 0 0 0 -1.0695 -6.1381 3.3937 H 0 0 0 0 0 0 -1.5872 -6.5018 -0.3445 H 0 0 0 0 0 0 -3.1303 -2.4145 -3.5951 H 0 0 0 0 0 0 -1.4437 -2.3143 -4.1605 H 0 0 0 0 0 0 -2.5563 -3.4707 -4.8797 H 0 0 0 0 0 0 0.3709 -0.0363 0.0699 N 0 3 0 0 0 0 0.4885 -0.2818 -0.9019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 52 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 52 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00752344 > 47.8413 > 3.59784e-05 > 1 > ZINC00752344-63 $$$$ ZINC00754448 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -10.5468 5.4209 -1.7900 C 0 0 0 0 0 0 -10.0653 5.8450 -0.3896 C 0 0 0 0 0 0 -11.8824 4.8303 1.0126 C 0 0 0 0 0 0 -12.4524 6.1527 1.5528 C 0 0 0 0 0 0 -9.8331 3.5289 0.5601 C 0 0 0 0 0 0 -8.2971 3.5263 0.5068 C 0 0 0 0 0 0 -7.6379 1.8372 0.5554 S 0 0 0 0 0 0 -5.9124 2.2181 0.4585 C 0 0 0 0 0 0 -5.4156 3.4606 0.4395 N 0 0 0 0 0 0 -4.0363 3.3228 0.3441 N 0 0 0 0 0 0 -3.8011 2.0071 0.3189 C 0 0 0 0 0 0 -4.9382 1.2984 0.3849 N 0 0 0 0 0 0 -5.0843 -0.1052 0.3670 C 0 0 0 0 0 0 -4.9106 -0.8147 -0.8408 C 0 0 0 0 0 0 -5.0437 -2.2166 -0.8577 C 0 0 0 0 0 0 -5.3486 -2.9103 0.3297 C 0 0 0 0 0 0 -5.5202 -2.2032 1.5358 C 0 0 0 0 0 0 -5.3880 -0.8012 1.5565 C 0 0 0 0 0 0 -2.5642 1.3769 0.2321 N 0 0 0 0 0 0 -1.2940 1.7958 0.0783 C 0 0 0 0 0 0 -0.3564 0.9153 -0.5021 C 0 0 0 0 0 0 0.9846 1.3115 -0.6708 C 0 0 0 0 0 0 1.4001 2.5908 -0.2558 C 0 0 0 0 0 0 0.4718 3.4717 0.3303 C 0 0 0 0 0 0 -0.8693 3.0760 0.4990 C 0 0 0 0 0 0 -11.6313 5.3277 -1.8481 H 0 0 0 0 0 0 -10.2583 6.1708 -2.5285 H 0 0 0 0 0 0 -10.1052 4.4790 -2.1161 H 0 0 0 0 0 0 -10.4587 6.8358 -0.1622 H 0 0 0 0 0 0 -8.9845 5.9893 -0.4120 H 0 0 0 0 0 0 -12.4484 4.5029 0.1392 H 0 0 0 0 0 0 -12.0535 4.0698 1.7770 H 0 0 0 0 0 0 -11.8902 6.5201 2.4124 H 0 0 0 0 0 0 -12.4761 6.9388 0.7976 H 0 0 0 0 0 0 -13.4834 6.0126 1.8822 H 0 0 0 0 0 0 -10.2418 3.0246 -0.3170 H 0 0 0 0 0 0 -10.1340 2.9244 1.4179 H 0 0 0 0 0 0 -7.8830 4.0820 1.3498 H 0 0 0 0 0 0 -7.9359 3.9956 -0.4093 H 0 0 0 0 0 0 -4.6733 -0.2901 -1.7559 H 0 0 0 0 0 0 -4.9100 -2.7623 -1.7813 H 0 0 0 0 0 0 -5.4479 -3.9871 0.3159 H 0 0 0 0 0 0 -5.7491 -2.7390 2.4463 H 0 0 0 0 0 0 -5.5140 -0.2672 2.4877 H 0 0 0 0 0 0 -2.6482 0.3742 0.1736 H 0 0 0 0 0 0 -0.6521 -0.0708 -0.8290 H 0 0 0 0 0 0 1.6960 0.6331 -1.1188 H 0 0 0 0 0 0 2.4293 2.8951 -0.3845 H 0 0 0 0 0 0 0.7879 4.4526 0.6539 H 0 0 0 0 0 0 -1.5587 3.7672 0.9601 H 0 0 0 0 0 0 -10.4242 4.8911 0.7050 N 0 3 0 0 0 0 -9.9977 5.2697 1.5409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00754448 > 43.5966 > 6.22594e-05 > 1 > ZINC00754448-64 $$$$ ZINC00754584 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.3579 -2.6081 7.4514 C 0 0 0 0 0 0 1.2208 -2.7086 5.9446 C 0 0 0 0 0 0 0.0989 -3.3514 5.3812 C 0 0 0 0 0 0 -0.0265 -3.4604 3.9832 C 0 0 0 0 0 0 0.9669 -2.9108 3.1478 C 0 0 0 0 0 0 2.0989 -2.2826 3.7073 C 0 0 0 0 0 0 2.2241 -2.1811 5.1057 C 0 0 0 0 0 0 0.8452 -2.9921 1.7476 N 0 0 0 0 0 0 1.3293 -4.0562 0.9763 C 0 0 0 0 0 0 1.0945 -3.7717 -0.3477 C 0 0 0 0 0 0 0.4343 -2.5006 -0.4202 C 0 0 0 0 0 0 0.2488 -2.0264 0.9186 C 0 0 0 0 0 0 -0.4206 -0.7915 1.1732 C 0 0 0 0 0 0 -0.8591 -0.0131 0.0766 C 0 0 0 0 0 0 -0.6557 -0.4532 -1.2387 C 0 0 0 0 0 0 -0.0266 -1.6839 -1.4797 C 0 0 0 0 0 0 -1.4771 1.1824 0.2853 O 0 0 0 0 0 0 -0.7621 -0.3066 2.5862 C 0 0 0 0 0 0 0.6761 1.7244 2.5183 C 0 0 0 0 0 0 0.0022 0.7537 4.6680 C 0 0 0 0 0 0 1.4593 -4.5348 -1.4982 N 0 3 0 0 0 0 2.5049 -5.1740 -1.4428 O 0 0 0 0 0 0 0.6948 -4.5256 -2.4524 O 0 5 0 0 0 0 1.9053 -5.2306 1.5886 C 0 0 0 0 0 0 1.9233 -6.4956 1.1175 C 0 0 0 0 0 0 4.0902 -7.5097 1.7996 C 0 0 0 0 0 0 2.0721 -7.9481 3.1451 C 0 0 0 0 0 0 1.8351 -3.5046 7.8493 H 0 0 0 0 0 0 1.9628 -1.7474 7.7396 H 0 0 0 0 0 0 0.3826 -2.5046 7.9291 H 0 0 0 0 0 0 -0.6658 -3.7701 6.0228 H 0 0 0 0 0 0 -0.8902 -3.9561 3.5607 H 0 0 0 0 0 0 2.8826 -1.8932 3.0711 H 0 0 0 0 0 0 3.0997 -1.7129 5.5369 H 0 0 0 0 0 0 -0.9888 0.1368 -2.0837 H 0 0 0 0 0 0 0.1018 -2.0104 -2.5040 H 0 0 0 0 0 0 -1.8492 1.5671 -0.5010 H 0 0 0 0 0 0 -1.6749 0.2917 2.5658 H 0 0 0 0 0 0 -1.0353 -1.1630 3.1974 H 0 0 0 0 0 0 -0.1832 2.3911 2.4242 H 0 0 0 0 0 0 1.4659 2.2681 3.0389 H 0 0 0 0 0 0 1.0462 1.5095 1.5153 H 0 0 0 0 0 0 -0.1960 -0.1710 5.2122 H 0 0 0 0 0 0 0.8377 1.2497 5.1644 H 0 0 0 0 0 0 -0.8758 1.3954 4.7640 H 0 0 0 0 0 0 2.4093 -5.0461 2.5273 H 0 0 0 0 0 0 1.4460 -6.7921 0.1924 H 0 0 0 0 0 0 4.4271 -6.6702 2.4098 H 0 0 0 0 0 0 4.5563 -8.4175 2.1866 H 0 0 0 0 0 0 4.4615 -7.3577 0.7843 H 0 0 0 0 0 0 0.9939 -8.1097 3.0978 H 0 0 0 0 0 0 2.5232 -8.8607 3.5387 H 0 0 0 0 0 0 2.2625 -7.1443 3.8580 H 0 0 0 0 0 0 0.3147 0.4809 3.2444 N 0 3 0 0 0 0 1.1367 -0.1052 3.2463 H 0 0 0 0 0 0 2.6126 -7.6252 1.8034 N 0 3 0 0 0 0 2.4294 -8.4541 1.2495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 54 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 54 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 56 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 56 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 56 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 4 21 1 23 -1 54 1 56 1 M END > ZINC00754584 > 87.9091 > 6.62551e-05 > 1 > ZINC00754584-65 $$$$ ZINC00754597 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 0.6339 -2.6825 0.1061 C 0 0 0 0 0 0 -0.7007 -2.2381 0.0925 C 0 0 0 0 0 0 -0.9821 -0.8598 0.0492 C 0 0 0 0 0 0 0.0725 0.0783 0.0176 C 0 0 0 0 0 0 1.4287 -0.3597 0.0270 C 0 0 0 0 0 0 1.6865 -1.7481 0.0734 C 0 0 0 0 0 0 2.2518 0.8156 -0.0170 C 0 0 0 0 0 0 1.3623 1.9232 -0.0530 C 0 0 0 0 0 0 0.0369 1.4758 -0.0178 N 0 0 0 0 0 0 -1.1589 2.2954 -0.0019 C 0 0 0 0 0 0 -1.6631 2.4767 1.4409 C 0 0 0 0 0 0 -2.9767 3.2764 1.5300 C 0 0 0 0 0 0 -3.9941 2.2684 3.5696 C 0 0 0 0 0 0 -4.3357 2.5143 5.0501 C 0 0 0 0 0 0 -5.2917 3.7036 5.2094 C 0 0 0 0 0 0 -4.7111 4.9441 4.5185 C 0 0 0 0 0 0 -4.3634 4.6490 3.0487 C 0 0 0 0 0 0 1.9125 3.2150 -0.1111 C 0 0 0 0 0 0 3.3106 3.3574 -0.1237 C 0 0 0 0 0 0 3.8992 4.6387 -0.1799 C 0 0 0 0 0 0 5.3051 4.7856 -0.1914 C 0 0 0 0 0 0 6.1051 3.6220 -0.1480 C 0 0 0 0 0 0 5.5120 2.3450 -0.0926 C 0 0 0 0 0 0 4.1119 2.1877 -0.0788 C 0 0 0 0 0 0 3.5812 0.9471 -0.0226 N 0 0 0 0 0 0 5.9217 6.1280 -0.2443 N 0 3 0 0 0 0 7.1448 6.2039 -0.2719 O 0 0 0 0 0 0 5.1748 7.1020 -0.2511 O 0 5 0 0 0 0 0.8546 -3.7402 0.1359 H 0 0 0 0 0 0 -1.5057 -2.9589 0.1098 H 0 0 0 0 0 0 -2.0102 -0.5337 0.0316 H 0 0 0 0 0 0 2.7132 -2.0857 0.0787 H 0 0 0 0 0 0 -0.9413 3.2561 -0.4698 H 0 0 0 0 0 0 -1.9144 1.8126 -0.6239 H 0 0 0 0 0 0 -1.7888 1.4863 1.8791 H 0 0 0 0 0 0 -0.8839 2.9705 2.0241 H 0 0 0 0 0 0 -2.8107 4.2432 1.0508 H 0 0 0 0 0 0 -3.7653 2.7849 0.9564 H 0 0 0 0 0 0 -4.8894 1.9507 3.0310 H 0 0 0 0 0 0 -3.2878 1.4400 3.5119 H 0 0 0 0 0 0 -3.4234 2.6940 5.6220 H 0 0 0 0 0 0 -4.7878 1.6189 5.4813 H 0 0 0 0 0 0 -5.4675 3.9077 6.2675 H 0 0 0 0 0 0 -6.2657 3.4592 4.7811 H 0 0 0 0 0 0 -3.8235 5.2845 5.0552 H 0 0 0 0 0 0 -5.4284 5.7654 4.5740 H 0 0 0 0 0 0 -3.9150 5.5409 2.6070 H 0 0 0 0 0 0 -5.2756 4.4453 2.4839 H 0 0 0 0 0 0 1.2738 4.0841 -0.1442 H 0 0 0 0 0 0 3.2739 5.5189 -0.2161 H 0 0 0 0 0 0 7.1826 3.7041 -0.1570 H 0 0 0 0 0 0 6.1407 1.4665 -0.0606 H 0 0 0 0 0 0 -3.4299 3.4935 2.9328 N 0 3 0 0 0 0 -2.6116 3.7475 3.4699 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 25 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 53 54 1 0 0 0 M CHG 3 26 1 28 -1 53 1 M END > ZINC00754597 > 56.3113 > 7.70287e-05 > 1 > ZINC00754597-66 $$$$ ZINC00755626 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.0758 0.7878 0.5387 C 0 0 0 0 0 0 1.8743 -0.0264 1.0350 C 0 0 0 0 0 0 0.6717 0.7213 0.9075 O 0 0 0 0 0 0 -0.0699 0.6665 -0.2120 C 0 0 0 0 0 0 0.2564 0.0078 -1.2027 O 0 0 0 0 0 0 -1.2781 1.4864 -0.1607 C 0 0 0 0 0 0 -2.0298 1.6708 0.9853 C 0 0 0 0 0 0 -3.1345 2.4625 0.6888 N 0 0 0 0 0 0 -3.1319 2.7836 -0.6550 C 0 0 0 0 0 0 -1.9545 2.2080 -1.2269 C 0 0 0 0 0 0 -1.7327 2.4673 -2.6196 C 0 0 0 0 0 0 -2.6790 3.2011 -3.3797 C 0 0 0 0 0 0 -3.8335 3.7294 -2.7811 C 0 0 0 0 0 0 -4.0501 3.5297 -1.4133 C 0 0 0 0 0 0 -2.4849 3.4005 -4.7149 O 0 0 0 0 0 0 -0.4537 2.0102 -3.3192 C 0 0 0 0 0 0 -1.6675 0.2809 -4.6526 C 0 0 0 0 0 0 0.7779 0.1870 -4.4175 C 0 0 0 0 0 0 -4.1251 2.8809 1.6016 C 0 0 0 0 0 0 -5.4059 2.2951 1.5730 C 0 0 0 0 0 0 -6.3937 2.7138 2.4859 C 0 0 0 0 0 0 -6.1077 3.7249 3.4375 C 0 0 0 0 0 0 -4.8219 4.3018 3.4540 C 0 0 0 0 0 0 -3.8322 3.8856 2.5436 C 0 0 0 0 0 0 -7.0096 4.1950 4.3652 O 0 0 0 0 0 0 -8.3122 3.6291 4.3851 C 0 0 0 0 0 0 -1.8171 1.1352 2.3776 C 0 0 0 0 0 0 2.9882 1.0265 -0.5209 H 0 0 0 0 0 0 3.1687 1.7240 1.0902 H 0 0 0 0 0 0 4.0024 0.2300 0.6776 H 0 0 0 0 0 0 2.0112 -0.2670 2.0895 H 0 0 0 0 0 0 1.8061 -0.9793 0.5078 H 0 0 0 0 0 0 -4.5561 4.2972 -3.3518 H 0 0 0 0 0 0 -4.9254 3.9481 -0.9364 H 0 0 0 0 0 0 -3.1007 4.0121 -5.1018 H 0 0 0 0 0 0 -0.2238 2.6672 -4.1593 H 0 0 0 0 0 0 0.3828 2.1503 -2.6346 H 0 0 0 0 0 0 -1.6761 0.8982 -5.5524 H 0 0 0 0 0 0 -1.6482 -0.7650 -4.9614 H 0 0 0 0 0 0 -2.6095 0.4380 -4.1260 H 0 0 0 0 0 0 1.6150 0.3575 -3.7384 H 0 0 0 0 0 0 0.7665 -0.8773 -4.6571 H 0 0 0 0 0 0 0.9685 0.7410 -5.3383 H 0 0 0 0 0 0 -5.6343 1.5219 0.8543 H 0 0 0 0 0 0 -7.3638 2.2435 2.4376 H 0 0 0 0 0 0 -4.5962 5.0730 4.1763 H 0 0 0 0 0 0 -2.8523 4.3392 2.5714 H 0 0 0 0 0 0 -8.8342 3.7961 3.4419 H 0 0 0 0 0 0 -8.2795 2.5596 4.5969 H 0 0 0 0 0 0 -8.8978 4.1026 5.1732 H 0 0 0 0 0 0 -1.1004 1.7499 2.9229 H 0 0 0 0 0 0 -2.7387 1.1086 2.9592 H 0 0 0 0 0 0 -1.4385 0.1133 2.3585 H 0 0 0 0 0 0 -0.5001 0.6027 -3.7950 N 0 3 0 0 0 0 -0.5794 0.0530 -2.9441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 54 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 54 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00755626 > 7.80581 > 8.86038e-05 > 1 > ZINC00755626-67 $$$$ ZINC00756473 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.8602 -0.4867 -6.4985 C 0 0 0 0 0 0 1.5409 0.2583 -6.3291 C 0 0 0 0 0 0 0.9464 0.6456 -7.3327 O 0 0 0 0 0 0 1.0368 0.4800 -4.9417 C 0 0 0 0 0 0 -0.1815 1.1695 -4.7559 C 0 0 0 0 0 0 -0.6878 1.3972 -3.4623 C 0 0 0 0 0 0 0.0074 0.9432 -2.3254 C 0 0 0 0 0 0 1.2301 0.2505 -2.5063 C 0 0 0 0 0 0 1.7380 0.0222 -3.8015 C 0 0 0 0 0 0 -0.5630 1.2118 -1.1005 O 0 0 0 0 0 0 0.1003 0.7595 0.0680 C 0 0 0 0 0 0 -0.7727 1.2022 1.2507 C 0 0 1 0 0 0 -1.8129 0.9417 1.0450 H 0 0 0 0 0 0 -0.3274 0.6058 2.5972 C 0 0 0 0 0 0 -0.0959 1.4515 4.9254 C 0 0 0 0 0 0 -0.7132 2.4068 5.9598 C 0 0 0 0 0 0 -2.1112 2.0725 6.2357 N 0 0 0 0 0 0 -2.9609 1.9488 5.0509 C 0 0 0 0 0 0 -2.3427 1.0010 4.0085 C 0 0 0 0 0 0 -2.6168 2.0572 7.4947 C 0 0 0 0 0 0 -3.8956 2.5976 7.7670 C 0 0 0 0 0 0 -4.4201 2.5796 9.0739 C 0 0 0 0 0 0 -3.6741 2.0187 10.1263 C 0 0 0 0 0 0 -2.4019 1.4766 9.8685 C 0 0 0 0 0 0 -1.8767 1.4964 8.5618 C 0 0 0 0 0 0 -0.6612 2.6076 1.3894 O 0 0 0 0 0 0 2.7876 -1.4900 -6.0802 H 0 0 0 0 0 0 3.1055 -0.5743 -7.5570 H 0 0 0 0 0 0 3.6679 0.0516 -6.0038 H 0 0 0 0 0 0 -0.7363 1.5291 -5.6125 H 0 0 0 0 0 0 -1.6223 1.9269 -3.3467 H 0 0 0 0 0 0 1.8041 -0.1190 -1.6709 H 0 0 0 0 0 0 2.6731 -0.5090 -3.9014 H 0 0 0 0 0 0 0.1755 -0.3293 0.0468 H 0 0 0 0 0 0 1.1079 1.1731 0.1441 H 0 0 0 0 0 0 -0.5680 -0.4566 2.6675 H 0 0 0 0 0 0 0.7599 0.6815 2.6605 H 0 0 0 0 0 0 0.0109 0.4554 5.3589 H 0 0 0 0 0 0 0.9074 1.7994 4.6735 H 0 0 0 0 0 0 -0.6781 3.4321 5.5867 H 0 0 0 0 0 0 -0.1090 2.4107 6.8679 H 0 0 0 0 0 0 -3.1165 2.9410 4.6230 H 0 0 0 0 0 0 -3.9485 1.5707 5.3226 H 0 0 0 0 0 0 -2.9513 1.0199 3.1038 H 0 0 0 0 0 0 -2.3708 -0.0228 4.3865 H 0 0 0 0 0 0 -4.4867 3.0518 6.9862 H 0 0 0 0 0 0 -5.3954 3.0015 9.2713 H 0 0 0 0 0 0 -4.0768 2.0055 11.1298 H 0 0 0 0 0 0 -1.8296 1.0426 10.6759 H 0 0 0 0 0 0 -0.9054 1.0564 8.3967 H 0 0 0 0 0 0 -0.7387 2.9834 0.5143 H 0 0 0 0 0 0 -0.9385 1.3779 3.7062 N 0 3 0 0 0 0 -0.9686 2.3161 3.3140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00756473 > 12_R_26_11_14_13 > 47.6008 > 5.58285e-05 > 1 > 12_R_26_11_14_13 > 12_R_26_11_14_13 > ZINC00756473-68 $$$$ ZINC00756475 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.4522 11.5563 -9.1955 C 0 0 0 0 0 0 1.4721 10.6400 -8.5291 C 0 0 0 0 0 0 2.6297 10.6398 -8.9418 O 0 0 0 0 0 0 1.0087 9.7817 -7.3989 C 0 0 0 0 0 0 1.9266 8.9041 -6.7816 C 0 0 0 0 0 0 1.5278 8.0775 -5.7138 C 0 0 0 0 0 0 0.1995 8.1105 -5.2339 C 0 0 0 0 0 0 -0.7188 8.9915 -5.8492 C 0 0 0 0 0 0 -0.3215 9.8169 -6.9203 C 0 0 0 0 0 0 -0.1838 7.3176 -4.2020 N 0 0 0 0 0 0 -1.1582 7.7510 -3.2016 C 0 0 0 0 0 0 -0.6766 7.4319 -1.7751 C 0 0 0 0 0 0 0.7491 5.6219 -2.6513 C 0 0 0 0 0 0 0.2584 5.9285 -4.0751 C 0 0 0 0 0 0 0.0920 5.6475 -0.2521 C 0 0 0 0 0 0 0.0969 4.1429 -0.0603 C 0 0 0 0 0 0 1.3136 3.4300 -0.0304 C 0 0 0 0 0 0 1.3084 2.0308 0.1262 C 0 0 0 0 0 0 0.0968 1.3178 0.2617 C 0 0 0 0 0 0 -1.1143 2.0442 0.2409 C 0 0 0 0 0 0 -1.1194 3.4434 0.0833 C 0 0 0 0 0 0 0.0965 -0.1483 0.4264 C 0 0 0 0 0 0 0.9610 -0.9639 -0.3395 C 0 0 0 0 0 0 0.9615 -2.3640 -0.1850 C 0 0 0 0 0 0 0.0948 -2.9701 0.7425 C 0 0 0 0 0 0 -0.7705 -2.1727 1.5132 C 0 0 0 0 0 0 -0.7680 -0.7731 1.3543 C 0 0 0 0 0 0 0.0590 12.2753 -8.4777 H 0 0 0 0 0 0 0.9224 12.1080 -10.0097 H 0 0 0 0 0 0 -0.3710 10.9741 -9.6082 H 0 0 0 0 0 0 2.9506 8.8636 -7.1287 H 0 0 0 0 0 0 2.2698 7.4355 -5.2646 H 0 0 0 0 0 0 -1.7477 9.0350 -5.5247 H 0 0 0 0 0 0 -1.0566 10.4706 -7.3664 H 0 0 0 0 0 0 -2.1139 7.2643 -3.4052 H 0 0 0 0 0 0 -1.3374 8.8255 -3.2767 H 0 0 0 0 0 0 -1.4708 7.6706 -1.0657 H 0 0 0 0 0 0 0.1714 8.0730 -1.5254 H 0 0 0 0 0 0 1.6792 6.1595 -2.4577 H 0 0 0 0 0 0 0.9799 4.5579 -2.5839 H 0 0 0 0 0 0 -0.5819 5.2796 -4.3285 H 0 0 0 0 0 0 1.0375 5.6819 -4.7978 H 0 0 0 0 0 0 -0.6284 6.0697 0.4512 H 0 0 0 0 0 0 1.0636 6.0709 0.0103 H 0 0 0 0 0 0 2.2625 3.9404 -0.1200 H 0 0 0 0 0 0 2.2483 1.4968 0.1590 H 0 0 0 0 0 0 -2.0533 1.5178 0.3443 H 0 0 0 0 0 0 -2.0680 3.9617 0.0830 H 0 0 0 0 0 0 1.6289 -0.5189 -1.0620 H 0 0 0 0 0 0 1.6268 -2.9746 -0.7786 H 0 0 0 0 0 0 0.0948 -4.0443 0.8637 H 0 0 0 0 0 0 -1.4344 -2.6353 2.2295 H 0 0 0 0 0 0 -1.4321 -0.1779 1.9635 H 0 0 0 0 0 0 -0.2746 6.0080 -1.6435 N 0 3 0 0 0 0 -1.0940 5.4642 -1.8710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 54 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 54 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00756475 > 53.6447 > 7.27247e-05 > 1 > ZINC00756475-69 $$$$ ZINC00756524 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.4435 1.4958 -1.3503 C 0 0 0 0 0 0 -0.4680 0.9924 -0.2855 C 0 0 0 0 0 0 -1.0183 1.2770 0.9923 O 0 0 0 0 0 0 -0.3415 0.8476 2.1139 C 0 0 0 0 0 0 0.9413 0.2456 2.1010 C 0 0 0 0 0 0 1.5563 -0.1534 3.3100 C 0 0 0 0 0 0 0.8816 0.0334 4.5358 C 0 0 0 0 0 0 -0.3899 0.6340 4.5528 C 0 0 0 0 0 0 -0.9897 1.0406 3.3486 C 0 0 0 0 0 0 -2.2152 1.6275 3.3627 O 0 0 0 0 0 0 2.9421 -0.7717 3.2998 C 0 0 0 0 0 0 4.1710 1.3393 2.8240 C 0 0 0 0 0 0 5.1650 2.3547 3.4095 C 0 0 0 0 0 0 6.4135 1.7085 3.8151 N 0 0 0 0 0 0 6.2546 0.5549 4.6995 C 0 0 0 0 0 0 5.2482 -0.4574 4.1241 C 0 0 0 0 0 0 7.6306 2.2097 3.4865 C 0 0 0 0 0 0 8.6911 2.2057 4.4209 C 0 0 0 0 0 0 9.9564 2.7246 4.0800 C 0 0 0 0 0 0 10.1906 3.2574 2.7913 C 0 0 0 0 0 0 9.1318 3.2578 1.8569 C 0 0 0 0 0 0 7.8672 2.7423 2.1997 C 0 0 0 0 0 0 11.5155 3.8147 2.3877 C 0 0 0 0 0 0 11.7440 4.2565 1.2639 O 0 0 0 0 0 0 12.6305 3.8315 3.4272 C 0 0 0 0 0 0 -1.0644 1.3002 -2.3536 H 0 0 0 0 0 0 -2.4120 1.0032 -1.2588 H 0 0 0 0 0 0 -1.6056 2.5701 -1.2585 H 0 0 0 0 0 0 -0.3160 -0.0814 -0.4063 H 0 0 0 0 0 0 0.4943 1.4920 -0.4059 H 0 0 0 0 0 0 1.4603 0.0874 1.1677 H 0 0 0 0 0 0 1.3176 -0.2815 5.4734 H 0 0 0 0 0 0 -0.9151 0.7823 5.4864 H 0 0 0 0 0 0 -2.4964 1.8131 2.4758 H 0 0 0 0 0 0 2.9229 -1.6404 3.9611 H 0 0 0 0 0 0 3.1890 -1.1477 2.3049 H 0 0 0 0 0 0 4.5422 0.9704 1.8659 H 0 0 0 0 0 0 3.2288 1.8505 2.6216 H 0 0 0 0 0 0 4.7318 2.8390 4.2867 H 0 0 0 0 0 0 5.3377 3.1606 2.6947 H 0 0 0 0 0 0 5.9329 0.9047 5.6822 H 0 0 0 0 0 0 7.2103 0.0489 4.8502 H 0 0 0 0 0 0 5.0753 -1.2481 4.8563 H 0 0 0 0 0 0 5.6774 -0.9351 3.2409 H 0 0 0 0 0 0 8.5477 1.8242 5.4208 H 0 0 0 0 0 0 10.7374 2.7084 4.8261 H 0 0 0 0 0 0 9.2897 3.6568 0.8637 H 0 0 0 0 0 0 7.0948 2.7506 1.4461 H 0 0 0 0 0 0 12.8714 2.8175 3.7445 H 0 0 0 0 0 0 13.5290 4.2798 3.0032 H 0 0 0 0 0 0 12.3332 4.4183 4.2957 H 0 0 0 0 0 0 3.9669 0.1990 3.7574 N 0 3 0 0 0 0 3.6123 0.6093 4.6090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00756524 > 39.2731 > 7.54831e-05 > 1 > ZINC00756524-70 $$$$ ZINC00759019 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.4422 7.4933 1.4072 C 0 0 0 0 0 0 1.9829 7.5176 0.9233 C 0 0 0 0 0 0 1.5208 6.1893 0.3231 C 0 0 0 0 0 0 2.3342 5.3998 -0.1495 O 0 0 0 0 0 0 0.0911 5.8685 0.3872 C 0 0 0 0 0 0 -1.0690 6.6106 0.2038 C 0 0 0 0 0 0 -2.2392 5.8167 0.3415 N 0 0 0 0 0 0 -1.7668 4.6297 0.5714 C 0 0 0 0 0 0 -0.4342 4.6101 0.6167 N 0 0 0 0 0 0 0.0292 3.3572 0.8892 C 0 0 0 0 0 0 1.2949 2.8107 1.0905 C 0 0 0 0 0 0 1.3496 1.4260 1.3613 C 0 0 0 0 0 0 0.1811 0.6379 1.4323 C 0 0 0 0 0 0 -1.1001 1.1981 1.2424 C 0 0 0 0 0 0 -1.1453 2.5659 0.9751 C 0 0 0 0 0 0 -2.2228 3.3876 0.7611 N 0 0 0 0 0 0 -3.6339 3.0513 0.7764 C 0 0 0 0 0 0 -4.3106 3.3953 -0.5734 C 0 0 0 0 0 0 -5.5322 5.5011 -0.0245 C 0 0 0 0 0 0 -5.1449 6.4470 -1.1792 C 0 0 0 0 0 0 -6.5636 3.7730 -1.5312 C 0 0 0 0 0 0 -8.0098 4.2214 -1.2610 C 0 0 0 0 0 0 -1.2039 8.0336 -0.1288 C 0 0 0 0 0 0 -2.0642 8.8536 0.6283 C 0 0 0 0 0 0 -2.2030 10.2216 0.3178 C 0 0 0 0 0 0 -1.4825 10.7737 -0.7598 C 0 0 0 0 0 0 -0.6277 9.9570 -1.5262 C 0 0 0 0 0 0 -0.4920 8.5899 -1.2112 C 0 0 0 0 0 0 3.5994 6.7096 2.1491 H 0 0 0 0 0 0 4.1303 7.3127 0.5803 H 0 0 0 0 0 0 3.7158 8.4442 1.8640 H 0 0 0 0 0 0 1.8606 8.2977 0.1738 H 0 0 0 0 0 0 1.3221 7.7645 1.7542 H 0 0 0 0 0 0 2.1987 3.3936 1.0591 H 0 0 0 0 0 0 2.3130 0.9621 1.5214 H 0 0 0 0 0 0 0.2713 -0.4194 1.6445 H 0 0 0 0 0 0 -1.9856 0.5853 1.3096 H 0 0 0 0 0 0 -3.7641 1.9954 1.0128 H 0 0 0 0 0 0 -4.0767 3.6036 1.6061 H 0 0 0 0 0 0 -3.6753 4.0128 -1.2098 H 0 0 0 0 0 0 -4.4216 2.4602 -1.1244 H 0 0 0 0 0 0 -6.4844 5.8285 0.3938 H 0 0 0 0 0 0 -4.8198 5.6214 0.7917 H 0 0 0 0 0 0 -5.0310 7.4651 -0.8042 H 0 0 0 0 0 0 -4.1909 6.1795 -1.6340 H 0 0 0 0 0 0 -5.8995 6.4830 -1.9645 H 0 0 0 0 0 0 -6.1926 4.2217 -2.4543 H 0 0 0 0 0 0 -6.5834 2.6966 -1.7111 H 0 0 0 0 0 0 -8.4051 3.7907 -0.3401 H 0 0 0 0 0 0 -8.1033 5.3061 -1.1977 H 0 0 0 0 0 0 -8.6645 3.8999 -2.0727 H 0 0 0 0 0 0 -2.6083 8.4203 1.4539 H 0 0 0 0 0 0 -2.8577 10.8467 0.9079 H 0 0 0 0 0 0 -1.5850 11.8238 -0.9988 H 0 0 0 0 0 0 -0.0763 10.3777 -2.3552 H 0 0 0 0 0 0 0.1559 7.9585 -1.8008 H 0 0 0 0 0 0 -5.6337 4.0575 -0.4019 N 0 3 0 0 0 0 -6.0416 3.6008 0.4014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 57 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 57 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00759019 > 56.8539 > 7.08546e-05 > 1 > ZINC00759019-71 $$$$ ZINC00784471 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.5840 6.4750 2.4163 C 0 0 0 0 0 0 -7.4327 6.0896 0.9404 C 0 0 0 0 0 0 -6.9406 4.6590 0.7785 C 0 0 0 0 0 0 -7.8281 3.5575 0.6582 C 0 0 0 0 0 0 -7.2913 2.2497 0.5853 C 0 0 0 0 0 0 -5.8862 2.0734 0.5939 C 0 0 0 0 0 0 -4.9253 1.0007 0.5175 C 0 0 0 0 0 0 -3.6717 1.5862 0.5887 C 0 0 0 0 0 0 -3.7905 2.9490 0.7223 O 0 0 0 0 0 0 -5.1300 3.2664 0.7157 C 0 0 0 0 0 0 -5.5969 4.5402 0.8178 N 0 0 0 0 0 0 -2.3235 0.9890 0.5816 C 0 0 0 0 0 0 -2.1587 -0.1739 0.9586 O 0 0 0 0 0 0 -1.1656 1.8200 0.1279 C 0 0 0 0 0 0 0.1128 1.5715 0.6798 C 0 0 0 0 0 0 1.2318 2.3211 0.2667 C 0 0 0 0 0 0 1.0861 3.3228 -0.7109 C 0 0 0 0 0 0 -0.1774 3.5698 -1.2795 C 0 0 0 0 0 0 -1.2963 2.8196 -0.8671 C 0 0 0 0 0 0 -5.2790 -0.3609 0.3831 N 0 0 0 0 0 0 -8.2142 1.0462 0.4983 C 0 0 0 0 0 0 -9.6778 1.3551 0.8786 C 0 0 0 0 0 0 -10.0580 2.5788 0.2608 O 0 0 0 0 0 0 -9.3411 3.7429 0.6556 C 0 0 0 0 0 0 -10.6198 0.3033 0.2729 C 0 0 0 0 0 0 -9.8858 1.4107 2.4064 C 0 0 0 0 0 0 -8.3055 5.8311 2.9191 H 0 0 0 0 0 0 -6.6320 6.3818 2.9400 H 0 0 0 0 0 0 -7.9228 7.5057 2.5185 H 0 0 0 0 0 0 -6.7156 6.7623 0.4670 H 0 0 0 0 0 0 -8.3677 6.2515 0.4080 H 0 0 0 0 0 0 0.2385 0.8005 1.4278 H 0 0 0 0 0 0 2.2026 2.1254 0.6991 H 0 0 0 0 0 0 1.9440 3.8981 -1.0283 H 0 0 0 0 0 0 -0.2887 4.3342 -2.0352 H 0 0 0 0 0 0 -2.2533 3.0190 -1.3276 H 0 0 0 0 0 0 -4.5725 -1.0854 0.4666 H 0 0 0 0 0 0 -6.2360 -0.6818 0.4164 H 0 0 0 0 0 0 -8.1631 0.6930 -0.5324 H 0 0 0 0 0 0 -7.8341 0.2395 1.1247 H 0 0 0 0 0 0 -9.6201 4.5259 -0.0482 H 0 0 0 0 0 0 -9.6706 4.0700 1.6421 H 0 0 0 0 0 0 -10.4015 -0.6949 0.6532 H 0 0 0 0 0 0 -11.6610 0.5279 0.5064 H 0 0 0 0 0 0 -10.5318 0.2720 -0.8136 H 0 0 0 0 0 0 -9.2059 2.1141 2.8873 H 0 0 0 0 0 0 -10.9041 1.7118 2.6535 H 0 0 0 0 0 0 -9.7100 0.4363 2.8626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00784471 > 54.5496 > 0.000123539 > 1 > ZINC00784471-72 $$$$ ZINC00803886 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -0.8448 -0.8407 0.1436 C 0 0 0 0 0 0 0.3048 -0.0134 0.2435 O 0 0 0 0 0 0 0.1412 1.3478 0.1067 C 0 0 0 0 0 0 -1.1063 1.9831 -0.1049 C 0 0 0 0 0 0 -1.1736 3.3826 -0.2312 C 0 0 0 0 0 0 -0.0018 4.1576 -0.1458 C 0 0 0 0 0 0 1.2557 3.5492 0.0646 C 0 0 0 0 0 0 1.3026 2.1413 0.1880 C 0 0 0 0 0 0 2.4843 4.3643 0.1659 C 0 0 0 0 0 0 2.4833 5.6294 0.7950 C 0 0 0 0 0 0 3.6777 6.3754 0.8625 C 0 0 0 0 0 0 4.8679 5.8601 0.3032 C 0 0 0 0 0 0 6.2205 6.3788 0.2135 C 0 0 0 0 0 0 7.0630 5.4800 -0.4139 C 0 0 0 0 0 0 6.2628 4.0249 -0.9602 S 0 0 0 0 0 0 4.7344 4.5717 -0.3003 C 0 0 0 0 0 0 3.5958 3.8221 -0.3835 N 0 0 0 0 0 0 8.4917 5.5914 -0.7310 C 0 0 0 0 0 0 8.9265 6.6047 -1.2812 O 0 0 0 0 0 0 9.3898 4.4575 -0.3642 C 0 0 0 0 0 0 10.5765 4.2422 -1.1190 C 0 0 0 0 0 0 11.4627 3.1871 -0.8011 C 0 0 0 0 0 0 11.1365 2.3659 0.2885 C 0 0 0 0 0 0 9.9957 2.5743 1.0344 C 0 0 0 0 0 0 9.1002 3.6139 0.7411 C 0 0 0 0 0 0 9.9255 1.6509 2.0257 O 0 0 0 0 0 0 11.0653 0.8429 1.8789 C 0 0 0 0 0 0 11.8182 1.3039 0.7863 O 0 0 0 0 0 0 6.5437 7.6473 0.7412 N 0 0 0 0 0 0 -1.5690 -0.6128 0.9268 H 0 0 0 0 0 0 -1.3228 -0.7429 -0.8320 H 0 0 0 0 0 0 -0.5488 -1.8830 0.2622 H 0 0 0 0 0 0 -2.0242 1.4201 -0.1754 H 0 0 0 0 0 0 -2.1268 3.8629 -0.3970 H 0 0 0 0 0 0 -0.0702 5.2297 -0.2561 H 0 0 0 0 0 0 2.2539 1.6558 0.3505 H 0 0 0 0 0 0 1.5769 6.0187 1.2353 H 0 0 0 0 0 0 3.6960 7.3392 1.3462 H 0 0 0 0 0 0 10.8089 4.8921 -1.9517 H 0 0 0 0 0 0 12.3628 3.0172 -1.3733 H 0 0 0 0 0 0 8.2218 3.7564 1.3535 H 0 0 0 0 0 0 11.6685 0.8927 2.7862 H 0 0 0 0 0 0 10.7614 -0.1899 1.7041 H 0 0 0 0 0 0 5.8135 8.2996 0.9910 H 0 0 0 0 0 0 7.4149 8.0875 0.4653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC00803886 > 69.81 > 0.000140311 > 1 > ZINC00803886-73 $$$$ ZINC00804771 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.8793 4.6447 -3.9984 C 0 0 0 0 0 0 -3.9265 3.6293 -3.7891 C 0 0 0 0 0 0 -3.5378 3.2865 -2.4796 C 0 0 0 0 0 0 -4.0987 3.9598 -1.3731 C 0 0 0 0 0 0 -5.0538 4.9761 -1.5875 C 0 0 0 0 0 0 -5.4432 5.3176 -2.8974 C 0 0 0 0 0 0 -3.6787 3.5915 0.0399 C 0 0 0 0 0 0 -2.2587 3.8286 0.2436 N 0 0 0 0 0 0 -1.2475 2.8747 0.2318 C 0 0 0 0 0 0 -1.2239 1.4783 0.0509 C 0 0 0 0 0 0 0.0111 0.8015 0.0966 C 0 0 0 0 0 0 1.2044 1.5193 0.3205 C 0 0 0 0 0 0 1.1735 2.9189 0.4990 C 0 0 0 0 0 0 -0.0520 3.6162 0.4565 C 0 0 0 0 0 0 -0.3148 4.9654 0.5975 N 0 0 0 0 0 0 -1.6405 5.0114 0.4641 C 0 0 0 0 0 0 -2.5417 6.5290 0.5655 S 0 0 0 0 0 0 -1.1668 7.6949 0.3828 C 0 0 0 0 0 0 -1.6745 9.1416 0.3030 C 0 0 0 0 0 0 0.3609 10.3161 1.1262 C 0 0 0 0 0 0 1.4488 11.3431 0.7590 C 0 0 0 0 0 0 0.8230 12.5562 0.3661 O 0 0 0 0 0 0 0.0064 12.4108 -0.7867 C 0 0 0 0 0 0 -1.1300 11.4219 -0.4665 C 0 0 0 0 0 0 -5.1833 4.9008 -5.0033 H 0 0 0 0 0 0 -3.4986 3.1079 -4.6336 H 0 0 0 0 0 0 -2.8091 2.5026 -2.3297 H 0 0 0 0 0 0 -5.4956 5.4955 -0.7493 H 0 0 0 0 0 0 -6.1814 6.0900 -3.0586 H 0 0 0 0 0 0 -3.9012 2.5394 0.2201 H 0 0 0 0 0 0 -4.2463 4.1593 0.7783 H 0 0 0 0 0 0 -2.1368 0.9276 -0.1210 H 0 0 0 0 0 0 0.0466 -0.2724 -0.0389 H 0 0 0 0 0 0 2.1483 0.9909 0.3560 H 0 0 0 0 0 0 2.0895 3.4624 0.6712 H 0 0 0 0 0 0 -0.4943 7.5586 1.2302 H 0 0 0 0 0 0 -0.6153 7.4325 -0.5214 H 0 0 0 0 0 0 -2.4270 9.1891 -0.4868 H 0 0 0 0 0 0 -2.1855 9.4168 1.2278 H 0 0 0 0 0 0 -0.1796 10.6612 2.0102 H 0 0 0 0 0 0 0.8418 9.3763 1.3998 H 0 0 0 0 0 0 2.0926 10.9713 -0.0401 H 0 0 0 0 0 0 2.0906 11.5374 1.6193 H 0 0 0 0 0 0 0.6025 12.0714 -1.6357 H 0 0 0 0 0 0 -0.4046 13.3848 -1.0557 H 0 0 0 0 0 0 -1.7484 11.2797 -1.3548 H 0 0 0 0 0 0 -1.7776 11.8492 0.3021 H 0 0 0 0 0 0 -0.5923 10.1163 -0.0000 N 0 3 0 0 0 0 -0.0685 9.7276 -0.7736 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC00804771 > 35.0072 > 7.01168e-05 > 1 > ZINC00804771-74 $$$$ ZINC00809665 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.7712 2.8105 -1.9904 C 0 0 0 0 0 0 -3.8682 4.1784 -1.6809 C 0 0 0 0 0 0 -3.0953 4.7191 -0.6374 C 0 0 0 0 0 0 -2.2251 3.8962 0.1067 C 0 0 0 0 0 0 -2.1225 2.5100 -0.2029 C 0 0 0 0 0 0 -2.8997 1.9847 -1.2567 C 0 0 0 0 0 0 -1.1890 1.5494 0.5267 C 0 0 0 0 0 0 -1.0009 1.8822 1.9214 N 0 0 0 0 0 0 -0.4029 1.2063 2.9653 C 0 0 0 0 0 0 0.0567 -0.0279 2.8813 N 0 0 0 0 0 0 0.4938 -0.2586 4.1732 C 0 0 0 0 0 0 1.1083 -1.3902 4.7459 C 0 0 0 0 0 0 1.4410 -1.4042 6.1171 C 0 0 0 0 0 0 1.1577 -0.2895 6.9340 C 0 0 0 0 0 0 0.5379 0.8519 6.3871 C 0 0 0 0 0 0 0.2151 0.8612 5.0169 C 0 0 0 0 0 0 -0.4055 1.7873 4.1817 N 0 0 0 0 0 0 -0.9680 3.0785 4.5508 C 0 0 0 0 0 0 -2.4792 2.9889 4.8546 C 0 0 0 0 0 0 -4.3852 3.2475 3.2755 C 0 0 0 0 0 0 -5.1317 2.6324 2.0767 C 0 0 0 0 0 0 -5.5943 1.1996 2.3680 C 0 0 0 0 0 0 -4.4058 0.3504 2.8346 C 0 0 0 0 0 0 -3.7191 0.9958 4.0484 C 0 0 0 0 0 0 -1.5118 4.4708 1.1252 O 0 0 0 0 0 0 -4.3572 2.3962 -2.7997 H 0 0 0 0 0 0 -4.5309 4.8142 -2.2514 H 0 0 0 0 0 0 -3.1845 5.7736 -0.4186 H 0 0 0 0 0 0 -2.8249 0.9379 -1.5167 H 0 0 0 0 0 0 -1.5676 0.5285 0.4539 H 0 0 0 0 0 0 -0.2182 1.5582 0.0283 H 0 0 0 0 0 0 -0.9314 2.8997 1.9655 H 0 0 0 0 0 0 1.3266 -2.2457 4.1232 H 0 0 0 0 0 0 1.9205 -2.2758 6.5446 H 0 0 0 0 0 0 1.4257 -0.3152 7.9834 H 0 0 0 0 0 0 0.3339 1.7029 7.0187 H 0 0 0 0 0 0 -0.4331 3.4529 5.4249 H 0 0 0 0 0 0 -0.7701 3.7979 3.7551 H 0 0 0 0 0 0 -2.6324 2.4272 5.7783 H 0 0 0 0 0 0 -2.8405 3.9959 5.0716 H 0 0 0 0 0 0 -5.0847 3.4138 4.0970 H 0 0 0 0 0 0 -3.9949 4.2255 2.9874 H 0 0 0 0 0 0 -4.4899 2.6289 1.1973 H 0 0 0 0 0 0 -5.9900 3.2530 1.8134 H 0 0 0 0 0 0 -6.0431 0.7609 1.4749 H 0 0 0 0 0 0 -6.3738 1.2052 3.1320 H 0 0 0 0 0 0 -3.6895 0.2303 2.0192 H 0 0 0 0 0 0 -4.7456 -0.6552 3.0890 H 0 0 0 0 0 0 -2.8679 0.3811 4.3455 H 0 0 0 0 0 0 -4.4054 1.0093 4.8973 H 0 0 0 0 0 0 -1.3070 5.3765 0.9211 H 0 0 0 0 0 0 -3.2672 2.3814 3.7410 N 0 3 0 0 0 0 -2.6279 2.2855 2.9528 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 52 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00809665 > 14.1894 > 0.000135314 > 1 > ZINC00809665-75 $$$$ ZINC00809669 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.4991 0.1029 6.9702 C 0 0 0 0 0 0 -3.4582 -0.5832 5.7255 O 0 0 0 0 0 0 -2.6312 -1.6776 5.6258 C 0 0 0 0 0 0 -2.8739 -2.5659 4.5599 C 0 0 0 0 0 0 -2.0476 -3.6869 4.3561 C 0 0 0 0 0 0 -0.9667 -3.9327 5.2242 C 0 0 0 0 0 0 -0.7187 -3.0546 6.2977 C 0 0 0 0 0 0 -1.5465 -1.9327 6.5004 C 0 0 0 0 0 0 -0.0311 -5.0891 4.9497 C 0 0 0 0 0 0 1.0444 -4.6144 4.1101 N 0 0 0 0 0 0 1.7241 -5.1651 3.0425 C 0 0 0 0 0 0 1.7651 -6.4559 2.7671 N 0 0 0 0 0 0 2.5412 -6.4763 1.6219 C 0 0 0 0 0 0 2.9788 -7.5578 0.8305 C 0 0 0 0 0 0 3.7586 -7.3295 -0.3232 C 0 0 0 0 0 0 4.1068 -6.0163 -0.7037 C 0 0 0 0 0 0 3.6787 -4.9172 0.0676 C 0 0 0 0 0 0 2.9074 -5.1531 1.2220 C 0 0 0 0 0 0 2.3206 -4.3226 2.1735 N 0 0 0 0 0 0 2.2813 -2.8683 2.1952 C 0 0 0 0 0 0 0.9205 -2.3561 1.6599 C 0 0 0 0 0 0 -0.9859 -0.8207 1.9591 C 0 0 0 0 0 0 -1.5212 0.3914 2.7445 C 0 0 0 0 0 0 -0.6267 1.4790 2.5563 O 0 0 0 0 0 0 0.6719 1.2178 3.0681 C 0 0 0 0 0 0 1.2803 0.0253 2.3044 C 0 0 0 0 0 0 -4.3161 0.8246 6.9574 H 0 0 0 0 0 0 -3.6786 -0.5816 7.8009 H 0 0 0 0 0 0 -2.5763 0.6549 7.1518 H 0 0 0 0 0 0 -3.7117 -2.3902 3.8997 H 0 0 0 0 0 0 -2.2464 -4.3620 3.5351 H 0 0 0 0 0 0 0.1059 -3.2413 6.9718 H 0 0 0 0 0 0 -1.3304 -1.2813 7.3344 H 0 0 0 0 0 0 -0.5624 -5.9036 4.4531 H 0 0 0 0 0 0 0.3701 -5.4892 5.8824 H 0 0 0 0 0 0 1.4320 -3.7533 4.4482 H 0 0 0 0 0 0 2.7105 -8.5638 1.1185 H 0 0 0 0 0 0 4.0916 -8.1687 -0.9205 H 0 0 0 0 0 0 4.7070 -5.8598 -1.5915 H 0 0 0 0 0 0 3.9527 -3.9171 -0.2294 H 0 0 0 0 0 0 3.1058 -2.4767 1.5979 H 0 0 0 0 0 0 2.4654 -2.5435 3.2196 H 0 0 0 0 0 0 0.1710 -3.1458 1.7510 H 0 0 0 0 0 0 0.9984 -2.1473 0.5910 H 0 0 0 0 0 0 -1.6516 -1.6726 2.1056 H 0 0 0 0 0 0 -0.9983 -0.5951 0.8908 H 0 0 0 0 0 0 -2.5104 0.6730 2.3817 H 0 0 0 0 0 0 -1.6226 0.1691 3.8068 H 0 0 0 0 0 0 0.6250 1.0205 4.1407 H 0 0 0 0 0 0 1.2902 2.1065 2.9354 H 0 0 0 0 0 0 2.2678 -0.1930 2.7125 H 0 0 0 0 0 0 1.4275 0.3017 1.2583 H 0 0 0 0 0 0 0.3953 -1.1684 2.3860 N 0 3 0 0 0 0 0.3194 -1.4372 3.3594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00809669 > 23.9269 > 8.12573e-05 > 1 > ZINC00809669-76 $$$$ ZINC00809675 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.5071 -2.2574 3.2332 C 0 0 0 0 0 0 -3.1705 -2.6894 3.4548 O 0 0 0 0 0 0 -2.5815 -2.3820 4.6629 C 0 0 0 0 0 0 -3.0898 -1.3939 5.5432 C 0 0 0 0 0 0 -2.4217 -1.0932 6.7451 C 0 0 0 0 0 0 -1.2401 -1.7746 7.0853 C 0 0 0 0 0 0 -0.7261 -2.7571 6.2203 C 0 0 0 0 0 0 -1.3873 -3.0597 5.0107 C 0 0 0 0 0 0 -0.8113 -4.1389 4.1122 C 0 0 0 0 0 0 0.5214 -3.8134 3.6319 N 0 0 0 0 0 0 1.3020 -4.5014 2.7195 C 0 0 0 0 0 0 0.9057 -5.5971 2.0995 N 0 0 0 0 0 0 1.9894 -5.8778 1.2873 C 0 0 0 0 0 0 2.2094 -6.9365 0.3833 C 0 0 0 0 0 0 3.4006 -6.9940 -0.3709 C 0 0 0 0 0 0 4.3827 -5.9903 -0.2356 C 0 0 0 0 0 0 4.1834 -4.9183 0.6571 C 0 0 0 0 0 0 2.9965 -4.8722 1.4126 C 0 0 0 0 0 0 2.4818 -3.9693 2.3407 N 0 0 0 0 0 0 3.0679 -2.7017 2.7488 C 0 0 0 0 0 0 2.5619 -1.5386 1.8703 C 0 0 0 0 0 0 0.4401 -1.8491 0.6055 C 0 0 0 0 0 0 -1.0924 -1.7933 0.7277 C 0 0 0 0 0 0 -1.4627 -0.4612 1.0603 O 0 0 0 0 0 0 -0.9526 -0.0444 2.3199 C 0 0 0 0 0 0 0.5864 -0.0818 2.2870 C 0 0 0 0 0 0 -4.5612 -1.1745 3.1152 H 0 0 0 0 0 0 -4.8831 -2.7063 2.3137 H 0 0 0 0 0 0 -5.1694 -2.5661 4.0437 H 0 0 0 0 0 0 -3.9949 -0.8484 5.3216 H 0 0 0 0 0 0 -2.8247 -0.3457 7.4143 H 0 0 0 0 0 0 -0.7401 -1.5549 8.0187 H 0 0 0 0 0 0 0.1659 -3.2964 6.5048 H 0 0 0 0 0 0 -1.4638 -4.3393 3.2616 H 0 0 0 0 0 0 -0.7649 -5.0727 4.6757 H 0 0 0 0 0 0 1.0685 -3.3861 4.3658 H 0 0 0 0 0 0 1.4592 -7.7064 0.2760 H 0 0 0 0 0 0 3.5632 -7.8157 -1.0570 H 0 0 0 0 0 0 5.2933 -6.0524 -0.8193 H 0 0 0 0 0 0 4.9441 -4.1592 0.7581 H 0 0 0 0 0 0 4.1537 -2.7810 2.6752 H 0 0 0 0 0 0 2.8527 -2.5221 3.8028 H 0 0 0 0 0 0 2.9279 -1.6622 0.8488 H 0 0 0 0 0 0 3.0187 -0.6138 2.2284 H 0 0 0 0 0 0 0.7463 -2.8643 0.3479 H 0 0 0 0 0 0 0.7682 -1.2034 -0.2114 H 0 0 0 0 0 0 -1.5584 -2.0663 -0.2197 H 0 0 0 0 0 0 -1.4569 -2.4976 1.4767 H 0 0 0 0 0 0 -1.3373 -0.6786 3.1142 H 0 0 0 0 0 0 -1.3025 0.9672 2.5282 H 0 0 0 0 0 0 0.9774 0.1770 3.2726 H 0 0 0 0 0 0 0.9547 0.6720 1.5883 H 0 0 0 0 0 0 1.0747 -1.4245 1.8806 N 0 3 0 0 0 0 0.7389 -2.0892 2.5758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00809675 > 19.0778 > 0.000102732 > 1 > ZINC00809675-77 $$$$ ZINC00809677 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.7065 0.3258 6.4511 C 0 0 0 0 0 0 -0.9065 -0.5537 5.6668 O 0 0 0 0 0 0 -1.4798 -1.7666 5.3746 C 0 0 0 0 0 0 -2.8264 -1.9031 4.9668 C 0 0 0 0 0 0 -3.3342 -3.1717 4.6244 C 0 0 0 0 0 0 -2.5035 -4.3078 4.6801 C 0 0 0 0 0 0 -1.1615 -4.1807 5.0885 C 0 0 0 0 0 0 -0.6609 -2.9082 5.4410 C 0 0 0 0 0 0 -0.2545 -5.3988 5.1337 C 0 0 0 0 0 0 1.0355 -5.0940 4.5528 N 0 0 0 0 0 0 1.6157 -5.4490 3.3531 C 0 0 0 0 0 0 1.5953 -6.6715 2.8519 N 0 0 0 0 0 0 2.2996 -6.5078 1.6735 C 0 0 0 0 0 0 2.6544 -7.4423 0.6794 C 0 0 0 0 0 0 3.3662 -7.0305 -0.4675 C 0 0 0 0 0 0 3.7272 -5.6774 -0.6385 C 0 0 0 0 0 0 3.3799 -4.7221 0.3378 C 0 0 0 0 0 0 2.6784 -5.1425 1.4844 C 0 0 0 0 0 0 2.1716 -4.4776 2.5978 N 0 0 0 0 0 0 2.1414 -3.0421 2.8344 C 0 0 0 0 0 0 0.8526 -2.4525 2.2160 C 0 0 0 0 0 0 -0.7559 -0.6114 2.0260 C 0 0 0 0 0 0 -1.1796 0.7787 2.5337 C 0 0 0 0 0 0 -0.0754 1.6657 2.4325 O 0 0 0 0 0 0 1.0282 1.2600 3.2283 C 0 0 0 0 0 0 1.5373 -0.0985 2.7118 C 0 0 0 0 0 0 -2.4956 0.7907 5.8596 H 0 0 0 0 0 0 -2.1606 -0.1919 7.2981 H 0 0 0 0 0 0 -1.0822 1.1250 6.8509 H 0 0 0 0 0 0 -3.4852 -1.0491 4.9085 H 0 0 0 0 0 0 -4.3665 -3.2777 4.3201 H 0 0 0 0 0 0 -2.9023 -5.2776 4.4136 H 0 0 0 0 0 0 0.3578 -2.8052 5.7833 H 0 0 0 0 0 0 -0.7068 -6.2313 4.5908 H 0 0 0 0 0 0 -0.1258 -5.7236 6.1673 H 0 0 0 0 0 0 1.5236 -4.3709 5.0504 H 0 0 0 0 0 0 2.3753 -8.4779 0.8077 H 0 0 0 0 0 0 3.6369 -7.7592 -1.2208 H 0 0 0 0 0 0 4.2755 -5.3800 -1.5238 H 0 0 0 0 0 0 3.6645 -3.6909 0.2018 H 0 0 0 0 0 0 3.0328 -2.5942 2.3933 H 0 0 0 0 0 0 2.1945 -2.8555 3.9068 H 0 0 0 0 0 0 0.0182 -3.1321 2.4053 H 0 0 0 0 0 0 0.9679 -2.4138 1.1308 H 0 0 0 0 0 0 -1.5822 -1.3138 2.1530 H 0 0 0 0 0 0 -0.5563 -0.5522 0.9541 H 0 0 0 0 0 0 -1.9994 1.1650 1.9270 H 0 0 0 0 0 0 -1.5437 0.7402 3.5592 H 0 0 0 0 0 0 0.7426 1.2057 4.2805 H 0 0 0 0 0 0 1.8149 2.0115 3.1511 H 0 0 0 0 0 0 2.3768 -0.4156 3.3316 H 0 0 0 0 0 0 1.9172 0.0148 1.6944 H 0 0 0 0 0 0 0.4521 -1.1155 2.7341 N 0 3 0 0 0 0 0.1772 -1.2437 3.7031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00809677 > 21.526 > 0.000107133 > 1 > ZINC00809677-78 $$$$ ZINC00811683 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.0888 -0.2515 0.5737 C 0 0 0 0 0 0 -0.8235 0.5198 1.6486 C 0 0 0 0 0 0 -0.1439 1.4640 2.4382 C 0 0 0 0 0 0 -0.8483 2.1703 3.4394 C 0 0 0 0 0 0 -2.2338 1.9149 3.6423 C 0 0 0 0 0 0 -3.2416 2.4357 4.5650 C 0 0 0 0 0 0 -4.4872 1.8867 4.3188 C 0 0 0 0 0 0 -4.4916 0.6785 3.0655 S 0 0 0 0 0 0 -2.7867 0.9289 2.7604 C 0 0 0 0 0 0 -2.1324 0.2331 1.7835 N 0 0 0 0 0 0 -5.8194 2.0889 4.9382 C 0 0 0 0 0 0 -6.3874 1.1188 5.4427 O 0 0 0 0 0 0 -6.3496 3.3388 4.9004 N 0 0 0 0 0 0 -5.8220 4.4306 4.0607 C 0 0 0 0 0 0 -6.8630 5.5704 4.1230 C 0 0 0 0 0 0 -7.8724 5.0513 5.1034 C 0 0 0 0 0 0 -7.5508 3.7649 5.5253 C 0 0 0 0 0 0 -8.3720 3.0944 6.4587 C 0 0 0 0 0 0 -9.5236 3.7540 6.9417 C 0 0 0 0 0 0 -9.8437 5.0594 6.5021 C 0 0 0 0 0 0 -9.0139 5.7233 5.5736 C 0 0 0 0 0 0 -2.9245 3.3766 5.5719 N 0 0 0 0 0 0 -0.1219 3.2034 4.2828 C 0 0 0 0 0 0 1.2410 3.3626 3.9129 O 0 0 0 0 0 0 1.9118 4.3342 4.6968 C 0 0 0 0 0 0 0.3538 -1.1530 0.9970 H 0 0 0 0 0 0 0.7068 0.3526 0.1377 H 0 0 0 0 0 0 -0.7659 -0.5465 -0.2288 H 0 0 0 0 0 0 0.9093 1.6480 2.2772 H 0 0 0 0 0 0 -4.8687 4.7833 4.4518 H 0 0 0 0 0 0 -5.6654 4.1001 3.0327 H 0 0 0 0 0 0 -7.3349 5.7411 3.1548 H 0 0 0 0 0 0 -6.4261 6.5060 4.4737 H 0 0 0 0 0 0 -8.1432 2.0991 6.8107 H 0 0 0 0 0 0 -10.1647 3.2550 7.6537 H 0 0 0 0 0 0 -10.7283 5.5512 6.8799 H 0 0 0 0 0 0 -9.2518 6.7210 5.2345 H 0 0 0 0 0 0 -1.9621 3.4871 5.8575 H 0 0 0 0 0 0 -3.5796 3.5230 6.3304 H 0 0 0 0 0 0 -0.6392 4.1591 4.1820 H 0 0 0 0 0 0 -0.1785 2.8986 5.3288 H 0 0 0 0 0 0 1.9120 4.0596 5.7525 H 0 0 0 0 0 0 2.9490 4.4144 4.3712 H 0 0 0 0 0 0 1.4498 5.3166 4.5899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00811683 > 75.7683 > 7.90781e-05 > 1 > ZINC00811683-79 $$$$ ZINC00812286 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.8162 0.6681 3.2531 C 0 0 0 0 0 0 -2.6080 1.3096 1.8747 C 0 0 0 0 0 0 -1.1966 1.5210 1.5884 N 0 0 0 0 0 0 -0.2330 0.7174 0.9934 C 0 0 0 0 0 0 0.9444 1.4086 0.9481 C 0 0 0 0 0 0 0.6166 2.6464 1.5675 C 0 0 0 0 0 0 -0.6520 2.7029 1.9449 N 0 0 0 0 0 0 -0.3807 -0.6643 0.4728 C 0 0 0 0 0 0 0.4771 -1.1440 -0.2774 O 0 0 0 0 0 0 -1.4482 -1.3598 0.8821 N 0 0 0 0 0 0 -1.7491 -2.7212 0.6636 C 0 0 0 0 0 0 -2.0837 -3.4458 1.7196 N 0 0 0 0 0 0 -2.3702 -4.6720 1.1538 C 0 0 0 0 0 0 -2.7735 -5.8822 1.7512 C 0 0 0 0 0 0 -3.0210 -7.0221 0.9581 C 0 0 0 0 0 0 -2.8735 -6.9631 -0.4430 C 0 0 0 0 0 0 -2.4666 -5.7654 -1.0636 C 0 0 0 0 0 0 -2.2063 -4.6344 -0.2651 C 0 0 0 0 0 0 -1.7772 -3.3369 -0.5519 N 0 0 0 0 0 0 -1.5228 -2.8123 -1.8907 C 0 0 0 0 0 0 -0.3015 -3.4529 -2.5947 C 0 0 0 0 0 0 2.0839 -2.7735 -2.7853 C 0 0 0 0 0 0 3.3328 -2.3698 -1.9814 C 0 0 0 0 0 0 3.7938 -3.5075 -1.0602 C 0 0 0 0 0 0 2.6335 -3.9677 -0.1676 C 0 0 0 0 0 0 1.4029 -4.3443 -1.0099 C 0 0 0 0 0 0 -2.4142 1.3111 4.0378 H 0 0 0 0 0 0 -3.8777 0.5284 3.4603 H 0 0 0 0 0 0 -2.3277 -0.3014 3.3430 H 0 0 0 0 0 0 -3.0640 0.7192 1.0809 H 0 0 0 0 0 0 -3.1138 2.2771 1.8479 H 0 0 0 0 0 0 1.8935 1.0837 0.5494 H 0 0 0 0 0 0 1.2540 3.4995 1.7543 H 0 0 0 0 0 0 -1.9795 -0.9203 1.6199 H 0 0 0 0 0 0 -2.9026 -5.9269 2.8232 H 0 0 0 0 0 0 -3.3408 -7.9441 1.4276 H 0 0 0 0 0 0 -3.0884 -7.8429 -1.0379 H 0 0 0 0 0 0 -2.3859 -5.7317 -2.1386 H 0 0 0 0 0 0 -2.4152 -3.0110 -2.4870 H 0 0 0 0 0 0 -1.4431 -1.7266 -1.8662 H 0 0 0 0 0 0 -0.4518 -4.5219 -2.7506 H 0 0 0 0 0 0 -0.2528 -3.0266 -3.5984 H 0 0 0 0 0 0 2.3300 -3.5721 -3.4879 H 0 0 0 0 0 0 1.7573 -1.9173 -3.3785 H 0 0 0 0 0 0 3.1202 -1.4793 -1.3865 H 0 0 0 0 0 0 4.1411 -2.0927 -2.6606 H 0 0 0 0 0 0 4.6341 -3.1783 -0.4461 H 0 0 0 0 0 0 4.1608 -4.3450 -1.6564 H 0 0 0 0 0 0 2.3741 -3.1763 0.5384 H 0 0 0 0 0 0 2.9471 -4.8205 0.4372 H 0 0 0 0 0 0 0.5937 -4.6295 -0.3386 H 0 0 0 0 0 0 1.6238 -5.2220 -1.6202 H 0 0 0 0 0 0 0.9849 -3.2136 -1.8843 N 0 3 0 0 0 0 0.8199 -2.4172 -1.2621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00812286 > 34.3522 > 0.000126568 > 1 > ZINC00812286-80 $$$$ ZINC00813013 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -4.4176 5.4123 -0.1022 C 0 0 0 0 0 0 -3.7899 6.6710 -0.0792 C 0 0 0 0 0 0 -2.3861 6.7554 -0.0244 C 0 0 0 0 0 0 -1.6061 5.5793 0.0097 C 0 0 0 0 0 0 -2.2305 4.2982 -0.0097 C 0 0 0 0 0 0 -3.6409 4.2385 -0.0675 C 0 0 0 0 0 0 -1.1830 3.3176 0.0384 C 0 0 0 0 0 0 0.0382 4.0424 0.0872 C 0 0 0 0 0 0 -0.2180 5.4175 0.0568 N 0 0 0 0 0 0 0.7635 6.4845 0.0531 C 0 0 0 0 0 0 1.0506 6.9397 -1.3882 C 0 0 0 0 0 0 2.0388 8.1171 -1.4678 C 0 0 0 0 0 0 2.9495 7.7071 -3.7514 C 0 0 0 0 0 0 3.1075 8.3039 -5.1632 C 0 0 0 0 0 0 3.7456 9.5682 -5.0579 O 0 0 0 0 0 0 2.9886 10.5101 -4.3122 C 0 0 0 0 0 0 2.8313 9.9864 -2.8720 C 0 0 0 0 0 0 1.2397 3.3166 0.1504 C 0 0 0 0 0 0 1.1845 1.9123 0.1557 C 0 0 0 0 0 0 2.3702 1.1496 0.2166 C 0 0 0 0 0 0 2.3184 -0.2630 0.2208 C 0 0 0 0 0 0 1.0544 -0.8917 0.1656 C 0 0 0 0 0 0 -0.1264 -0.1251 0.1055 C 0 0 0 0 0 0 -0.0857 1.2833 0.0987 C 0 0 0 0 0 0 -1.2394 1.9828 0.0371 N 0 0 0 0 0 0 3.5605 -1.0622 0.2782 N 0 3 0 0 0 0 3.4637 -2.2840 0.2995 O 0 0 0 0 0 0 4.6298 -0.4598 0.2943 O 0 5 0 0 0 0 -5.4956 5.3428 -0.1406 H 0 0 0 0 0 0 -4.3900 7.5696 -0.0980 H 0 0 0 0 0 0 -1.9184 7.7272 0.0003 H 0 0 0 0 0 0 -4.1196 3.2696 -0.0801 H 0 0 0 0 0 0 0.3800 7.3081 0.6574 H 0 0 0 0 0 0 1.6724 6.1370 0.5457 H 0 0 0 0 0 0 1.4282 6.0817 -1.9448 H 0 0 0 0 0 0 0.1073 7.2204 -1.8598 H 0 0 0 0 0 0 1.6591 8.9208 -0.8335 H 0 0 0 0 0 0 3.0075 7.8322 -1.0519 H 0 0 0 0 0 0 3.9369 7.4989 -3.3341 H 0 0 0 0 0 0 2.4340 6.7498 -3.8323 H 0 0 0 0 0 0 2.1423 8.4050 -5.6628 H 0 0 0 0 0 0 3.7193 7.6484 -5.7843 H 0 0 0 0 0 0 2.0187 10.6791 -4.7835 H 0 0 0 0 0 0 3.5132 11.4665 -4.3118 H 0 0 0 0 0 0 2.2268 10.6892 -2.2956 H 0 0 0 0 0 0 3.8114 9.9471 -2.3918 H 0 0 0 0 0 0 2.1893 3.8276 0.1926 H 0 0 0 0 0 0 3.3291 1.6453 0.2621 H 0 0 0 0 0 0 0.9845 -1.9701 0.1690 H 0 0 0 0 0 0 -1.0841 -0.6242 0.0644 H 0 0 0 0 0 0 2.2085 8.6358 -2.8536 N 0 3 0 0 0 0 1.2793 8.7459 -3.2398 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 25 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 51 52 1 0 0 0 M CHG 3 26 1 28 -1 51 1 M END > ZINC00813013 > 52.881 > 6.19745e-05 > 1 > ZINC00813013-81 $$$$ ZINC00814646 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.8235 0.1995 0.4095 C 0 0 0 0 0 0 -1.1942 0.9267 1.6838 C 0 0 0 0 0 0 -0.2022 1.5508 2.4607 C 0 0 0 0 0 0 -0.5694 2.2219 3.6491 C 0 0 0 0 0 0 -1.9341 2.2523 4.0503 C 0 0 0 0 0 0 -2.6478 2.8252 5.1890 C 0 0 0 0 0 0 -4.0124 2.6173 5.1023 C 0 0 0 0 0 0 -4.4854 1.6794 3.7066 S 0 0 0 0 0 0 -2.8273 1.5789 3.1547 C 0 0 0 0 0 0 -2.5035 0.9228 2.0006 N 0 0 0 0 0 0 -5.1190 2.9980 6.0179 C 0 0 0 0 0 0 -4.9029 3.1005 7.2255 O 0 0 0 0 0 0 -6.3028 3.2616 5.4330 N 0 0 0 0 0 0 -7.5683 3.6132 5.9978 C 0 0 0 0 0 0 -7.6554 4.1905 7.2909 C 0 0 0 0 0 0 -8.8959 4.5393 7.8499 C 0 0 0 0 0 0 -10.0754 4.3269 7.1221 C 0 0 0 0 0 0 -10.0094 3.7749 5.8312 C 0 0 0 0 0 0 -8.7688 3.4160 5.2416 C 0 0 0 0 0 0 -8.7699 2.8492 3.8457 C 0 0 0 0 0 0 -7.7516 2.6739 3.1714 O 0 0 0 0 0 0 -10.0013 2.5463 3.3911 O 0 0 0 0 0 0 -10.1490 1.9985 2.0924 C 0 0 0 0 0 0 -1.9827 3.5104 6.2284 N 0 0 0 0 0 0 0.4926 2.9186 4.4817 C 0 0 0 0 0 0 1.7959 2.8056 3.9250 O 0 0 0 0 0 0 2.7780 3.4755 4.6964 C 0 0 0 0 0 0 -0.5508 -0.8317 0.6334 H 0 0 0 0 0 0 0.0224 0.6825 -0.0798 H 0 0 0 0 0 0 -1.6578 0.1890 -0.2929 H 0 0 0 0 0 0 0.8324 1.5207 2.1483 H 0 0 0 0 0 0 -6.3190 3.0778 4.4367 H 0 0 0 0 0 0 -6.7753 4.3881 7.8834 H 0 0 0 0 0 0 -8.9381 4.9730 8.8385 H 0 0 0 0 0 0 -11.0309 4.5950 7.5500 H 0 0 0 0 0 0 -10.9396 3.6409 5.2984 H 0 0 0 0 0 0 -9.7685 2.6853 1.3351 H 0 0 0 0 0 0 -9.6118 1.0530 2.0060 H 0 0 0 0 0 0 -11.2026 1.8120 1.8850 H 0 0 0 0 0 0 -1.0351 3.2520 6.4581 H 0 0 0 0 0 0 -2.5468 3.7124 7.0494 H 0 0 0 0 0 0 0.2242 3.9726 4.5729 H 0 0 0 0 0 0 0.4902 2.4838 5.4821 H 0 0 0 0 0 0 2.8376 3.0642 5.7049 H 0 0 0 0 0 0 3.7550 3.3572 4.2276 H 0 0 0 0 0 0 2.5662 4.5434 4.7653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00814646 > 51.2987 > 7.26488e-05 > 1 > ZINC00814646-82 $$$$ ZINC00814718 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.8096 -2.5181 -0.4745 C 0 0 0 0 0 0 1.4361 -1.2654 0.3346 C 0 0 0 0 0 0 0.0796 -0.6799 -0.0670 C 0 0 0 0 0 0 -0.8071 -1.4216 -0.4839 O 0 0 0 0 0 0 -0.0461 0.6530 0.0591 N 0 0 0 0 0 0 -1.1685 1.4754 -0.2351 C 0 0 0 0 0 0 -0.9352 2.8491 -0.4498 C 0 0 0 0 0 0 -2.0025 3.7210 -0.7397 C 0 0 0 0 0 0 -3.3283 3.2381 -0.8164 C 0 0 0 0 0 0 -3.5621 1.8656 -0.5801 C 0 0 0 0 0 0 -2.4974 0.9939 -0.2868 C 0 0 0 0 0 0 -4.3568 4.0736 -1.1052 N 0 0 0 0 0 0 -5.4432 3.6888 -2.0068 C 0 0 0 0 0 0 -6.8185 4.0449 -1.4206 C 0 0 0 0 0 0 -5.7768 5.8167 -0.0640 C 0 0 0 0 0 0 -4.3959 5.4591 -0.6416 C 0 0 0 0 0 0 -8.2003 5.9060 -0.5129 C 0 0 0 0 0 0 -9.2383 5.9594 -1.6203 C 0 0 0 0 0 0 -9.3596 7.1088 -2.4322 C 0 0 0 0 0 0 -10.3315 7.1518 -3.4514 C 0 0 0 0 0 0 -11.1851 6.0512 -3.6609 C 0 0 0 0 0 0 -11.0690 4.9052 -2.8508 C 0 0 0 0 0 0 -10.0992 4.8612 -1.8327 C 0 0 0 0 0 0 -9.9664 3.7525 -1.0686 F 0 0 0 0 0 0 1.0940 -3.3246 -0.3078 H 0 0 0 0 0 0 1.8278 -2.3080 -1.5446 H 0 0 0 0 0 0 2.7947 -2.8879 -0.1902 H 0 0 0 0 0 0 2.2148 -0.5129 0.2077 H 0 0 0 0 0 0 1.4025 -1.5114 1.3963 H 0 0 0 0 0 0 0.7919 1.1334 0.3448 H 0 0 0 0 0 0 0.0691 3.2456 -0.4107 H 0 0 0 0 0 0 -1.7786 4.7606 -0.9253 H 0 0 0 0 0 0 -4.5597 1.4550 -0.6012 H 0 0 0 0 0 0 -2.7264 -0.0447 -0.0990 H 0 0 0 0 0 0 -5.2962 4.2071 -2.9561 H 0 0 0 0 0 0 -5.4101 2.6265 -2.2537 H 0 0 0 0 0 0 -7.0318 3.4057 -0.5614 H 0 0 0 0 0 0 -7.5786 3.8265 -2.1709 H 0 0 0 0 0 0 -5.9287 5.2788 0.8742 H 0 0 0 0 0 0 -5.7998 6.8810 0.1767 H 0 0 0 0 0 0 -3.6404 5.6290 0.1282 H 0 0 0 0 0 0 -4.1418 6.1179 -1.4741 H 0 0 0 0 0 0 -8.5355 5.2505 0.2938 H 0 0 0 0 0 0 -8.1323 6.9050 -0.0786 H 0 0 0 0 0 0 -8.7260 7.9713 -2.2790 H 0 0 0 0 0 0 -10.4326 8.0328 -4.0716 H 0 0 0 0 0 0 -11.9338 6.0870 -4.4406 H 0 0 0 0 0 0 -11.7243 4.0602 -3.0101 H 0 0 0 0 0 0 -6.8694 5.4747 -1.0112 N 0 3 0 0 0 0 -6.6852 6.0048 -1.8500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 49 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 49 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00814718 > 28.416 > 5.75064e-05 > 1 > ZINC00814718-83 $$$$ ZINC00821037 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.0625 2.8994 3.5669 C 0 0 0 0 0 0 -5.5956 4.0861 2.7080 C 0 0 0 0 0 0 -5.3823 4.7669 0.3330 C 0 0 0 0 0 0 -6.8591 5.0348 -0.0068 C 0 0 0 0 0 0 -3.8255 3.0949 1.3074 C 0 0 0 0 0 0 -3.5230 2.2563 0.0374 C 0 0 0 0 0 0 -2.2779 2.6466 -0.6107 N 0 0 0 0 0 0 -1.3071 1.8181 -1.1193 C 0 0 0 0 0 0 -1.2164 0.4265 -1.1011 C 0 0 0 0 0 0 -0.0857 -0.1383 -1.7289 C 0 0 0 0 0 0 0.8945 0.6658 -2.3489 C 0 0 0 0 0 0 0.7938 2.0738 -2.3678 C 0 0 0 0 0 0 -0.3171 2.6258 -1.7344 C 0 0 0 0 0 0 -0.7693 3.8961 -1.5543 N 0 0 0 0 0 0 -1.9407 3.9092 -0.9124 C 0 0 0 0 0 0 -2.4071 5.1130 -0.7574 N 0 0 0 0 0 0 -1.4054 5.9205 -1.3546 C 0 0 0 0 0 0 -0.3552 5.1784 -1.8739 C 0 0 0 0 0 0 0.9202 5.5163 -2.5230 C 0 0 0 0 0 0 1.9472 4.9146 -2.2140 O 0 0 0 0 0 0 0.9444 6.5628 -3.5442 C 0 0 0 0 0 0 1.9927 7.3661 -3.9148 C 0 0 0 0 0 0 1.6633 8.2566 -4.9801 C 0 0 0 0 0 0 0.3730 8.1068 -5.4195 C 0 0 0 0 0 0 -0.4650 6.8568 -4.5380 S 0 0 0 0 0 0 -1.5640 7.4101 -1.3227 C 0 0 0 0 0 0 -5.2738 2.1677 3.7416 H 0 0 0 0 0 0 -6.3897 3.2480 4.5480 H 0 0 0 0 0 0 -6.9095 2.3821 3.1140 H 0 0 0 0 0 0 -4.7704 4.6106 3.1945 H 0 0 0 0 0 0 -6.4152 4.8034 2.6770 H 0 0 0 0 0 0 -4.8885 5.6795 0.6735 H 0 0 0 0 0 0 -4.9015 4.5004 -0.6071 H 0 0 0 0 0 0 -7.4272 5.4353 0.8324 H 0 0 0 0 0 0 -6.9297 5.7726 -0.8080 H 0 0 0 0 0 0 -7.3630 4.1341 -0.3593 H 0 0 0 0 0 0 -3.6855 2.4360 2.1644 H 0 0 0 0 0 0 -3.1018 3.8960 1.4659 H 0 0 0 0 0 0 -4.3145 2.3327 -0.7086 H 0 0 0 0 0 0 -3.4733 1.2015 0.3075 H 0 0 0 0 0 0 -1.9611 -0.2036 -0.6395 H 0 0 0 0 0 0 0.0313 -1.2142 -1.7415 H 0 0 0 0 0 0 1.7424 0.1947 -2.8266 H 0 0 0 0 0 0 1.5435 2.6667 -2.8635 H 0 0 0 0 0 0 2.9725 7.3416 -3.4585 H 0 0 0 0 0 0 2.3777 8.9605 -5.3845 H 0 0 0 0 0 0 -0.1307 8.6430 -6.2125 H 0 0 0 0 0 0 -2.2052 7.7535 -2.1341 H 0 0 0 0 0 0 -2.0106 7.7407 -0.3855 H 0 0 0 0 0 0 -0.6054 7.9197 -1.4213 H 0 0 0 0 0 0 -5.2001 3.6733 1.3317 N 0 3 0 0 0 0 -5.8295 2.9350 1.0526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00821037 > 59.161 > 8.77157e-05 > 1 > ZINC00821037-84 $$$$ ZINC00821040 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 0.6269 -3.1341 0.1517 C 0 0 0 0 0 0 -0.7240 -2.7283 0.1329 C 0 0 0 0 0 0 -1.0530 -1.3622 0.0235 C 0 0 0 0 0 0 -0.0141 -0.4159 -0.0721 C 0 0 0 0 0 0 1.3609 -0.8077 -0.0534 C 0 0 0 0 0 0 1.6625 -2.1800 0.0611 C 0 0 0 0 0 0 2.1947 0.2921 -0.1395 N 0 0 0 0 0 0 1.3280 1.2835 -0.2399 C 0 0 0 0 0 0 0.0152 0.9734 -0.1714 N 0 0 0 0 0 0 -1.1095 1.8952 -0.1466 C 0 0 0 0 0 0 -1.2680 2.5063 1.2650 C 0 0 0 0 0 0 -1.1046 4.9489 0.8958 C 0 0 0 0 0 0 -1.8942 6.2638 0.7883 C 0 0 0 0 0 0 -2.6437 6.5594 2.0938 C 0 0 0 0 0 0 -3.5212 5.3619 2.4842 C 0 0 0 0 0 0 -2.6964 4.0632 2.5484 C 0 0 0 0 0 0 1.6792 2.6142 -0.3458 N 0 0 0 0 0 0 2.9323 3.3220 -0.2111 C 0 0 0 0 0 0 2.6327 4.7849 0.0219 C 0 0 0 0 0 0 2.4383 5.6535 -1.0831 C 0 0 0 0 0 0 2.0603 7.0010 -0.8813 C 0 0 0 0 0 0 1.8812 7.4390 0.4402 C 0 0 0 0 0 0 2.0747 6.5970 1.5154 C 0 0 0 0 0 0 2.4574 5.2576 1.3437 C 0 0 0 0 0 0 1.8058 7.2615 2.6669 O 0 0 0 0 0 0 1.5286 8.5868 2.2880 C 0 0 0 0 0 0 1.4945 8.6601 0.8856 O 0 0 0 0 0 0 0.8720 -4.1854 0.2347 H 0 0 0 0 0 0 -1.5054 -3.4753 0.1997 H 0 0 0 0 0 0 -2.0892 -1.0646 0.0037 H 0 0 0 0 0 0 2.6965 -2.4924 0.0770 H 0 0 0 0 0 0 -0.9403 2.6525 -0.9121 H 0 0 0 0 0 0 -2.0141 1.3628 -0.4440 H 0 0 0 0 0 0 -1.7945 1.7772 1.8843 H 0 0 0 0 0 0 -0.2973 2.6473 1.7467 H 0 0 0 0 0 0 -0.3253 5.0565 1.6519 H 0 0 0 0 0 0 -0.5943 4.7606 -0.0491 H 0 0 0 0 0 0 -2.5980 6.2169 -0.0443 H 0 0 0 0 0 0 -1.2124 7.0865 0.5617 H 0 0 0 0 0 0 -3.2547 7.4574 1.9839 H 0 0 0 0 0 0 -1.9285 6.7731 2.8907 H 0 0 0 0 0 0 -4.3382 5.2542 1.7686 H 0 0 0 0 0 0 -3.9920 5.5512 3.4509 H 0 0 0 0 0 0 -3.3624 3.2309 2.7836 H 0 0 0 0 0 0 -1.9705 4.1230 3.3624 H 0 0 0 0 0 0 0.9773 3.2034 -0.7521 H 0 0 0 0 0 0 3.5074 2.9096 0.6202 H 0 0 0 0 0 0 3.5332 3.1918 -1.1129 H 0 0 0 0 0 0 2.5766 5.2861 -2.0906 H 0 0 0 0 0 0 1.9130 7.6749 -1.7132 H 0 0 0 0 0 0 2.5967 4.6082 2.1959 H 0 0 0 0 0 0 2.3151 9.2438 2.6644 H 0 0 0 0 0 0 0.5710 8.9047 2.7017 H 0 0 0 0 0 0 -1.9904 3.8067 1.2624 N 0 3 0 0 0 0 -2.7122 3.7458 0.5578 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00821040 > 33.7608 > 7.81571e-05 > 1 > ZINC00821040-85 $$$$ ZINC00838928 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -3.0987 7.8918 -3.1707 C 0 0 0 0 0 0 -2.5279 5.5992 -2.4492 C 0 0 0 0 0 0 -2.5152 4.5934 -1.2791 C 0 0 0 0 0 0 -1.8630 5.1959 -0.1082 N 0 0 0 0 0 0 -2.5088 6.4414 0.3219 C 0 0 0 0 0 0 -2.4793 7.4693 -0.8201 C 0 0 0 0 0 0 -0.6127 4.8822 0.3112 C 0 0 0 0 0 0 0.1032 5.7173 0.8568 O 0 0 0 0 0 0 -0.0868 3.5232 0.0772 C 0 0 0 0 0 0 1.1669 3.1496 -0.3955 C 0 0 0 0 0 0 1.1696 1.7261 -0.3986 C 0 0 0 0 0 0 2.1362 0.7711 -0.7629 C 0 0 0 0 0 0 3.4295 0.9635 -1.2674 C 0 0 0 0 0 0 4.1515 -0.2279 -1.5203 C 0 0 0 0 0 0 3.5846 -1.5109 -1.2699 C 0 0 0 0 0 0 2.2702 -1.6687 -0.7566 C 0 0 0 0 0 0 1.5313 -0.4934 -0.5017 C 0 0 0 0 0 0 0.2907 -0.3149 -0.0222 N 0 0 0 0 0 0 0.0813 1.0762 0.0551 C 0 0 0 0 0 0 -1.1401 2.1662 0.5771 S 0 0 0 0 0 0 -0.5296 -1.4600 0.3567 C 0 0 0 0 0 0 -2.0139 -1.1325 0.3459 C 0 0 0 0 0 0 -2.7106 -0.9385 1.5578 C 0 0 0 0 0 0 -4.0861 -0.6353 1.5421 C 0 0 0 0 0 0 -4.7706 -0.5275 0.3160 C 0 0 0 0 0 0 -4.0789 -0.7208 -0.8956 C 0 0 0 0 0 0 -2.7031 -1.0220 -0.8807 C 0 0 0 0 0 0 -3.6289 7.4937 -4.0375 H 0 0 0 0 0 0 -3.5967 8.8183 -2.8796 H 0 0 0 0 0 0 -2.0821 8.1398 -3.4818 H 0 0 0 0 0 0 -1.5068 5.7422 -2.8100 H 0 0 0 0 0 0 -3.0962 5.1833 -3.2833 H 0 0 0 0 0 0 -2.0299 3.6775 -1.6182 H 0 0 0 0 0 0 -3.5309 4.3035 -1.0050 H 0 0 0 0 0 0 -3.5366 6.2207 0.6139 H 0 0 0 0 0 0 -2.0434 6.8618 1.2172 H 0 0 0 0 0 0 -1.4455 7.7600 -1.0209 H 0 0 0 0 0 0 -3.0046 8.3750 -0.5116 H 0 0 0 0 0 0 2.0131 3.7395 -0.7150 H 0 0 0 0 0 0 3.8483 1.9429 -1.4445 H 0 0 0 0 0 0 5.1584 -0.1631 -1.9076 H 0 0 0 0 0 0 4.1760 -2.3922 -1.4736 H 0 0 0 0 0 0 1.8725 -2.6552 -0.5711 H 0 0 0 0 0 0 -0.3620 -2.2824 -0.3393 H 0 0 0 0 0 0 -0.2172 -1.8007 1.3446 H 0 0 0 0 0 0 -2.1933 -1.0205 2.5033 H 0 0 0 0 0 0 -4.6176 -0.4940 2.4724 H 0 0 0 0 0 0 -5.8284 -0.3074 0.3065 H 0 0 0 0 0 0 -4.6059 -0.6489 -1.8361 H 0 0 0 0 0 0 -2.1753 -1.1719 -1.8120 H 0 0 0 0 0 0 -3.0974 6.9166 -2.0544 N 0 3 0 0 0 0 -4.0673 6.7451 -1.8245 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 51 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 51 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00838928 > 126.275 > 0.000141857 > 1 > ZINC00838928-86 $$$$ ZINC00839007 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.9328 8.6065 -3.8983 C 0 0 0 0 0 0 -5.7103 7.6870 -3.7946 C 0 0 0 0 0 0 -4.3858 8.4686 -3.7843 C 0 0 0 0 0 0 -2.6558 7.2024 -5.0114 C 0 0 0 0 0 0 -1.7400 8.2895 -5.6171 C 0 0 0 0 0 0 -1.2243 7.9010 -7.0078 C 0 0 0 0 0 0 -2.2375 7.9389 -2.6012 C 0 0 1 0 0 0 -1.9097 8.9668 -2.7666 H 0 0 0 0 0 0 -2.9146 7.7455 -1.2056 C 0 0 0 0 0 0 -2.6292 6.3021 -0.8977 C 0 0 0 0 0 0 -3.3116 5.4493 -0.0152 C 0 0 0 0 0 0 -2.8890 4.1034 0.0651 C 0 0 0 0 0 0 -1.8076 3.6259 -0.7197 C 0 0 0 0 0 0 -1.1270 4.5155 -1.5884 C 0 0 0 0 0 0 -1.5629 5.8479 -1.6558 C 0 0 0 0 0 0 -1.0305 6.9503 -2.5247 C 0 0 0 0 0 0 -1.4785 2.3247 -0.6354 N 0 0 0 0 0 0 -0.1972 1.4418 -1.3813 S 0 0 0 0 0 0 -0.3680 0.0682 -0.8917 O 0 0 0 0 0 0 -0.2707 1.7672 -2.8143 O 0 0 0 0 0 0 1.2822 2.1529 -0.6633 C 0 0 0 0 0 0 2.1722 2.8935 -1.4665 C 0 0 0 0 0 0 3.3273 3.4579 -0.8879 C 0 0 0 0 0 0 3.5848 3.2796 0.4870 C 0 0 0 0 0 0 2.6925 2.5353 1.2856 C 0 0 0 0 0 0 1.5375 1.9688 0.7093 C 0 0 0 0 0 0 -6.9154 9.1970 -4.8155 H 0 0 0 0 0 0 -7.8569 8.0261 -3.9039 H 0 0 0 0 0 0 -6.9895 9.2984 -3.0566 H 0 0 0 0 0 0 -5.7306 6.9855 -4.6304 H 0 0 0 0 0 0 -5.8005 7.0873 -2.8871 H 0 0 0 0 0 0 -4.4057 9.1886 -2.9650 H 0 0 0 0 0 0 -4.3139 9.0805 -4.6849 H 0 0 0 0 0 0 -2.1278 6.2497 -4.9575 H 0 0 0 0 0 0 -3.4818 7.0067 -5.6980 H 0 0 0 0 0 0 -2.2683 9.2398 -5.6998 H 0 0 0 0 0 0 -0.8777 8.4757 -4.9765 H 0 0 0 0 0 0 -0.6411 6.9793 -6.9773 H 0 0 0 0 0 0 -2.0429 7.7541 -7.7139 H 0 0 0 0 0 0 -0.5791 8.6803 -7.4165 H 0 0 0 0 0 0 -3.9820 7.9605 -1.1598 H 0 0 0 0 0 0 -2.4218 8.3590 -0.4489 H 0 0 0 0 0 0 -4.1412 5.7996 0.5833 H 0 0 0 0 0 0 -3.4125 3.4338 0.7333 H 0 0 0 0 0 0 -0.3050 4.1882 -2.2071 H 0 0 0 0 0 0 -0.2008 7.4166 -1.9898 H 0 0 0 0 0 0 -0.6230 6.5883 -3.4664 H 0 0 0 0 0 0 -2.0519 1.7407 -0.0476 H 0 0 0 0 0 0 1.9709 3.0135 -2.5209 H 0 0 0 0 0 0 4.0211 4.0187 -1.4981 H 0 0 0 0 0 0 4.4745 3.7065 0.9293 H 0 0 0 0 0 0 2.8979 2.3928 2.3373 H 0 0 0 0 0 0 0.8491 1.3892 1.3073 H 0 0 0 0 0 0 -3.2170 7.5488 -3.6709 N 0 3 0 0 0 0 -3.5931 6.6758 -3.3205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 54 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 9 1 0 0 0 7 54 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00839007 > 7_S_54_16_9_8 > 51.1333 > 6.6008e-05 > 1 > 7_S_54_16_9_8 > 7_S_54_16_9_8 > ZINC00839007-87 $$$$ ZINC00840820 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.4187 -6.1435 -2.6170 C 0 0 0 0 0 0 -0.9110 -4.7762 -2.1079 C 0 0 0 0 0 0 -0.0230 -4.9971 0.2344 C 0 0 0 0 0 0 -1.3962 -5.1782 0.9008 C 0 0 0 0 0 0 1.2820 -3.7662 -1.4851 C 0 0 0 0 0 0 1.5870 -2.3082 -1.1025 C 0 0 0 0 0 0 1.4931 -2.1913 0.3090 O 0 0 0 0 0 0 1.2701 -0.9124 0.7630 C 0 0 0 0 0 0 2.3079 -0.1425 1.3408 C 0 0 0 0 0 0 3.6132 -0.6682 1.4318 C 0 0 0 0 0 0 4.6448 0.0995 1.9955 C 0 0 0 0 0 0 4.3815 1.3953 2.4771 C 0 0 0 0 0 0 3.0778 1.9181 2.3924 C 0 0 0 0 0 0 2.0248 1.1716 1.8324 C 0 0 0 0 0 0 0.7869 1.7137 1.7744 N 0 0 0 0 0 0 -0.1842 0.9581 1.2364 C 0 0 0 0 0 0 -0.0036 -0.3237 0.7241 C 0 0 0 0 0 0 -1.3023 -0.8216 0.2280 C 0 0 0 0 0 0 -1.5048 -1.9102 -0.3220 O 0 0 0 0 0 0 -2.2626 0.2693 0.4958 C 0 0 0 0 0 0 -1.5857 1.3367 1.0986 C 0 0 0 0 0 0 -2.2667 2.5124 1.4582 C 0 0 0 0 0 0 -3.6532 2.5898 1.1948 C 0 0 0 0 0 0 -4.3347 1.5086 0.5840 C 0 0 0 0 0 0 -3.6417 0.3301 0.2257 C 0 0 0 0 0 0 5.8941 -0.4317 2.0642 O 0 0 0 0 0 0 -1.0331 -6.4792 -3.4538 H 0 0 0 0 0 0 0.6116 -6.1077 -2.9718 H 0 0 0 0 0 0 -0.4852 -6.9161 -1.8507 H 0 0 0 0 0 0 -1.9449 -4.8605 -1.7712 H 0 0 0 0 0 0 -0.9450 -4.0710 -2.9403 H 0 0 0 0 0 0 0.4372 -5.9693 0.0524 H 0 0 0 0 0 0 0.6271 -4.4933 0.9512 H 0 0 0 0 0 0 -1.8872 -4.2227 1.0881 H 0 0 0 0 0 0 -2.0684 -5.7969 0.3060 H 0 0 0 0 0 0 -1.2859 -5.6761 1.8654 H 0 0 0 0 0 0 1.3619 -3.8448 -2.5705 H 0 0 0 0 0 0 2.0525 -4.4287 -1.0863 H 0 0 0 0 0 0 0.9010 -1.6334 -1.6176 H 0 0 0 0 0 0 2.5953 -2.0355 -1.4181 H 0 0 0 0 0 0 3.8394 -1.6623 1.0777 H 0 0 0 0 0 0 5.1664 1.9965 2.9139 H 0 0 0 0 0 0 2.8724 2.9107 2.7647 H 0 0 0 0 0 0 -1.7365 3.3313 1.9245 H 0 0 0 0 0 0 -4.1988 3.4840 1.4631 H 0 0 0 0 0 0 -5.3959 1.5886 0.3916 H 0 0 0 0 0 0 -4.1572 -0.4975 -0.2405 H 0 0 0 0 0 0 6.5390 0.1238 2.4786 H 0 0 0 0 0 0 -0.0714 -4.1953 -1.0222 N 0 3 0 0 0 0 -0.5582 -3.3365 -0.7593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 49 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00840820 > 27.8826 > 0.000119417 > 1 > ZINC00840820-88 $$$$ ZINC00841108 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -7.8037 3.0212 8.0768 C 0 0 0 0 0 0 -6.5366 2.9137 7.3809 N 0 0 0 0 0 0 -5.5734 3.9123 7.3117 C 0 0 0 0 0 0 -4.5030 3.4742 6.5774 C 0 0 0 0 0 0 -4.8044 2.1346 6.1655 C 0 0 0 0 0 0 -6.0903 1.8012 6.6829 C 0 0 0 0 0 0 -6.6751 0.5449 6.4515 C 0 0 0 0 0 0 -5.9788 -0.4145 5.6978 C 0 0 0 0 0 0 -4.7072 -0.1102 5.1753 C 0 0 0 0 0 0 -4.1159 1.1612 5.3975 C 0 0 0 0 0 0 -2.8745 1.5338 4.9195 O 0 0 0 0 0 0 -2.2210 0.7444 3.9388 C 0 0 0 0 0 0 -0.7777 1.2587 3.8617 C 0 0 0 0 0 0 0.0004 0.5821 2.7214 C 0 0 0 0 0 0 -2.0809 0.2590 1.4475 C 0 0 0 0 0 0 -2.8957 0.9277 2.5670 C 0 0 0 0 0 0 0.1139 0.2310 0.2787 C 0 0 0 0 0 0 -0.2624 0.8691 -1.0748 C 0 0 0 0 0 0 0.5521 0.3225 -2.1631 N 0 0 0 0 0 0 1.7305 0.8562 -2.5653 C 0 0 0 0 0 0 2.3047 1.8270 -2.0772 O 0 0 0 0 0 0 2.2222 0.0023 -3.6733 C 0 0 0 0 0 0 3.3852 0.1036 -4.4542 C 0 0 0 0 0 0 3.5766 -0.8886 -5.4464 C 0 0 0 0 0 0 2.6282 -1.9311 -5.6281 C 0 0 0 0 0 0 1.4663 -2.0056 -4.8219 C 0 0 0 0 0 0 1.3053 -1.0053 -3.8492 C 0 0 0 0 0 0 0.2268 -0.7967 -2.8536 C 0 0 0 0 0 0 -0.7452 -1.5242 -2.6603 O 0 0 0 0 0 0 -7.8612 2.2592 8.8548 H 0 0 0 0 0 0 -7.9062 4.0041 8.5376 H 0 0 0 0 0 0 -8.6236 2.8740 7.3730 H 0 0 0 0 0 0 -5.7259 4.8670 7.7975 H 0 0 0 0 0 0 -3.5987 4.0167 6.3472 H 0 0 0 0 0 0 -7.6497 0.3210 6.8598 H 0 0 0 0 0 0 -6.4200 -1.3870 5.5265 H 0 0 0 0 0 0 -4.2103 -0.8850 4.6150 H 0 0 0 0 0 0 -2.1880 -0.3062 4.2294 H 0 0 0 0 0 0 -0.2760 1.0789 4.8144 H 0 0 0 0 0 0 -0.7785 2.3415 3.7240 H 0 0 0 0 0 0 0.1121 -0.4843 2.9287 H 0 0 0 0 0 0 1.0075 1.0016 2.6852 H 0 0 0 0 0 0 -2.5845 0.4389 0.4976 H 0 0 0 0 0 0 -2.0732 -0.8232 1.5933 H 0 0 0 0 0 0 -3.9051 0.5144 2.5814 H 0 0 0 0 0 0 -3.0156 1.9922 2.3584 H 0 0 0 0 0 0 0.0059 -0.8554 0.2406 H 0 0 0 0 0 0 1.1735 0.4257 0.4591 H 0 0 0 0 0 0 -1.3135 0.7046 -1.3167 H 0 0 0 0 0 0 -0.1320 1.9528 -1.0350 H 0 0 0 0 0 0 4.0986 0.9026 -4.3044 H 0 0 0 0 0 0 4.4557 -0.8531 -6.0752 H 0 0 0 0 0 0 2.7967 -2.6767 -6.3931 H 0 0 0 0 0 0 0.7361 -2.7934 -4.9488 H 0 0 0 0 0 0 -0.6822 0.7744 1.4118 N 0 3 0 0 0 0 -0.7354 1.7752 1.2717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 55 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00841108 > 66.1661 > 8.26442e-05 > 1 > ZINC00841108-89 $$$$ ZINC00845902 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.8460 0.7469 -2.4293 C 0 0 0 0 0 0 4.3827 0.7942 -2.4070 C 0 0 0 0 0 0 6.4208 0.0481 -1.1816 C 0 0 0 0 0 0 6.7588 -1.1927 -2.0284 C 0 0 0 0 0 0 4.6585 1.2924 0.0214 C 0 0 0 0 0 0 3.9397 0.6081 1.2101 C 0 0 0 0 0 0 2.5065 0.4204 0.9961 N 0 0 0 0 0 0 1.5649 1.4488 0.9089 C 0 0 0 0 0 0 1.6619 2.8546 0.9365 C 0 0 0 0 0 0 0.4911 3.6259 0.7962 C 0 0 0 0 0 0 -0.7597 2.9948 0.6369 C 0 0 0 0 0 0 -0.8535 1.5875 0.6282 C 0 0 0 0 0 0 0.3022 0.7945 0.7712 C 0 0 0 0 0 0 0.4458 -0.5775 0.8104 N 0 0 0 0 0 0 1.7558 -0.7155 0.9480 C 0 0 0 0 0 0 2.2634 -2.0230 1.0935 N 0 0 0 0 0 0 3.2018 -2.6165 0.3482 C 0 0 0 0 0 0 3.9502 -2.0055 -0.4192 O 0 0 0 0 0 0 3.3831 -4.0839 0.5944 C 0 0 0 0 0 0 4.6740 -4.6534 0.5299 C 0 0 0 0 0 0 4.8575 -6.0326 0.7477 C 0 0 0 0 0 0 3.7495 -6.8585 1.0222 C 0 0 0 0 0 0 2.4565 -6.3007 1.0682 C 0 0 0 0 0 0 2.2719 -4.9214 0.8515 C 0 0 0 0 0 0 3.9451 -8.3434 1.2515 C 0 0 0 0 0 0 2.4740 0.9517 -3.4343 H 0 0 0 0 0 0 2.4669 -0.2349 -2.1417 H 0 0 0 0 0 0 2.3946 1.4911 -1.7746 H 0 0 0 0 0 0 4.7362 1.7945 -2.6636 H 0 0 0 0 0 0 4.7269 0.1383 -3.2054 H 0 0 0 0 0 0 6.9710 0.9155 -1.5511 H 0 0 0 0 0 0 6.7897 -0.1450 -0.1723 H 0 0 0 0 0 0 6.2129 -2.0769 -1.6985 H 0 0 0 0 0 0 6.5616 -1.0506 -3.0905 H 0 0 0 0 0 0 7.8208 -1.4281 -1.9428 H 0 0 0 0 0 0 4.0818 2.1490 -0.3272 H 0 0 0 0 0 0 5.5841 1.7368 0.3923 H 0 0 0 0 0 0 4.0376 1.2490 2.0883 H 0 0 0 0 0 0 4.4174 -0.3291 1.4936 H 0 0 0 0 0 0 2.6065 3.3540 1.0812 H 0 0 0 0 0 0 0.5418 4.7078 0.8206 H 0 0 0 0 0 0 -1.6561 3.5935 0.5353 H 0 0 0 0 0 0 -1.8152 1.1064 0.5232 H 0 0 0 0 0 0 1.6897 -2.6515 1.6352 H 0 0 0 0 0 0 5.5337 -4.0352 0.3156 H 0 0 0 0 0 0 5.8509 -6.4567 0.6998 H 0 0 0 0 0 0 1.6006 -6.9324 1.2627 H 0 0 0 0 0 0 1.2659 -4.5265 0.8717 H 0 0 0 0 0 0 3.8684 -8.8842 0.3078 H 0 0 0 0 0 0 4.9249 -8.5472 1.6847 H 0 0 0 0 0 0 3.1902 -8.7362 1.9335 H 0 0 0 0 0 0 4.9645 0.3611 -1.1046 N 0 3 0 0 0 0 4.5143 -0.5303 -0.8740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 52 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00845902 > 26.8603 > 9.52913e-05 > 1 > ZINC00845902-90 $$$$ ZINC00860553 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.8399 -1.6656 4.5299 C 0 0 0 0 0 0 2.6417 -1.0171 4.1752 C 0 0 0 0 0 0 1.9393 -1.4154 3.0209 C 0 0 0 0 0 0 2.4329 -2.4624 2.2097 C 0 0 0 0 0 0 3.6318 -3.1119 2.5769 C 0 0 0 0 0 0 4.3339 -2.7149 3.7319 C 0 0 0 0 0 0 1.7258 -2.8845 0.9994 C 0 0 0 0 0 0 1.5692 -4.1741 0.6609 N 0 0 0 0 0 0 0.8671 -4.1964 -0.5341 N 0 0 0 0 0 0 0.6513 -2.9189 -0.8541 C 0 0 0 0 0 0 1.1629 -2.0896 0.0668 N 0 0 0 0 0 0 1.1567 -0.6776 0.0306 C 0 0 0 0 0 0 -0.0579 0.0306 0.1614 C 0 0 0 0 0 0 -0.0582 1.4387 0.1381 C 0 0 0 0 0 0 1.1526 2.1418 -0.0141 C 0 0 0 0 0 0 2.3654 1.4374 -0.1428 C 0 0 0 0 0 0 2.3691 0.0293 -0.1209 C 0 0 0 0 0 0 -0.1840 -2.3934 -2.3231 S 0 0 0 0 0 0 -0.4586 -4.0163 -3.0847 C 0 0 0 0 0 0 -1.1809 -3.8834 -4.4340 C 0 0 0 0 0 0 -0.3600 -5.9432 -5.5661 C 0 0 0 0 0 0 -0.7636 -7.3417 -6.0664 C 0 0 0 0 0 0 -1.8819 -7.2561 -7.1133 C 0 0 0 0 0 0 -3.0681 -6.4591 -6.5551 C 0 0 0 0 0 0 -2.6185 -5.0779 -6.0469 C 0 0 0 0 0 0 4.3776 -1.3618 5.4171 H 0 0 0 0 0 0 2.2602 -0.2154 4.7916 H 0 0 0 0 0 0 1.0172 -0.9141 2.7671 H 0 0 0 0 0 0 4.0144 -3.9207 1.9703 H 0 0 0 0 0 0 5.2505 -3.2170 4.0074 H 0 0 0 0 0 0 -0.9912 -0.4998 0.2851 H 0 0 0 0 0 0 -0.9867 1.9822 0.2414 H 0 0 0 0 0 0 1.1524 3.2230 -0.0276 H 0 0 0 0 0 0 3.2945 1.9787 -0.2532 H 0 0 0 0 0 0 3.3063 -0.5016 -0.2119 H 0 0 0 0 0 0 0.5125 -4.4985 -3.2011 H 0 0 0 0 0 0 -1.0465 -4.6246 -2.3951 H 0 0 0 0 0 0 -2.0930 -3.3077 -4.2650 H 0 0 0 0 0 0 -0.5790 -3.3011 -5.1345 H 0 0 0 0 0 0 0.0966 -5.3759 -6.3799 H 0 0 0 0 0 0 0.4073 -6.0591 -4.8002 H 0 0 0 0 0 0 -1.0882 -7.9617 -5.2286 H 0 0 0 0 0 0 0.1036 -7.8479 -6.4951 H 0 0 0 0 0 0 -2.2035 -8.2578 -7.4052 H 0 0 0 0 0 0 -1.5070 -6.7801 -8.0215 H 0 0 0 0 0 0 -3.5441 -7.0206 -5.7490 H 0 0 0 0 0 0 -3.8292 -6.3415 -7.3290 H 0 0 0 0 0 0 -3.4798 -4.5613 -5.6191 H 0 0 0 0 0 0 -2.2723 -4.4674 -6.8838 H 0 0 0 0 0 0 -1.5363 -5.1993 -5.0309 N 0 3 0 0 0 0 -1.9207 -5.7599 -4.2822 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00860553 > 63.2676 > 9.21937e-05 > 1 > ZINC00860553-91 $$$$ ZINC00862822 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.6503 1.1955 2.5409 C 0 0 0 0 0 0 -1.4029 2.1351 1.7239 N 0 0 0 0 0 0 -0.8666 3.2623 1.1070 C 0 0 0 0 0 0 0.4359 3.7984 1.0983 C 0 0 0 0 0 0 0.7060 4.9724 0.3722 C 0 0 0 0 0 0 -0.3273 5.6049 -0.3422 C 0 0 0 0 0 0 -1.6297 5.0677 -0.3311 C 0 0 0 0 0 0 -1.9308 3.8868 0.3935 C 0 0 0 0 0 0 -3.1070 3.1013 0.6178 C 0 0 0 0 0 0 -2.7692 2.0499 1.4395 C 0 0 0 0 0 0 -3.6291 0.9206 1.9756 C 0 0 0 0 0 0 -5.0073 1.2447 2.3977 N 0 0 0 0 0 0 -6.0205 0.3359 1.9918 C 0 0 0 0 0 0 -6.6720 -0.4778 2.9467 C 0 0 0 0 0 0 -7.6789 -1.3734 2.5386 C 0 0 0 0 0 0 -8.0338 -1.4638 1.1791 C 0 0 0 0 0 0 -7.3770 -0.6645 0.2241 C 0 0 0 0 0 0 -6.3683 0.2311 0.6268 C 0 0 0 0 0 0 -5.3262 2.3710 3.0856 C 0 0 0 0 0 0 -4.4951 3.1179 3.6043 O 0 0 0 0 0 0 -6.7956 2.7762 3.2540 C 0 0 0 0 0 0 -6.8058 5.1646 2.4885 C 0 0 0 0 0 0 -7.4548 6.4433 3.0112 C 0 0 0 0 0 0 -8.5615 5.9210 3.9243 C 0 0 0 0 0 0 -8.0193 4.5951 4.4776 C 0 0 0 0 0 0 -4.3619 3.4710 0.0654 C 0 0 0 0 0 0 -5.4327 3.7607 -0.2654 N 0 0 0 0 0 0 -0.9236 1.3161 3.5896 H 0 0 0 0 0 0 -0.8589 0.1727 2.2257 H 0 0 0 0 0 0 0.4217 1.3627 2.4399 H 0 0 0 0 0 0 1.2335 3.3165 1.6427 H 0 0 0 0 0 0 1.7058 5.3861 0.3592 H 0 0 0 0 0 0 -0.1157 6.5046 -0.9052 H 0 0 0 0 0 0 -2.4057 5.5667 -0.8928 H 0 0 0 0 0 0 -3.6456 0.1223 1.2318 H 0 0 0 0 0 0 -3.1578 0.4771 2.8523 H 0 0 0 0 0 0 -6.3978 -0.4361 3.9916 H 0 0 0 0 0 0 -8.1741 -2.0032 3.2648 H 0 0 0 0 0 0 -8.8021 -2.1574 0.8655 H 0 0 0 0 0 0 -7.6439 -0.7457 -0.8207 H 0 0 0 0 0 0 -5.8716 0.8331 -0.1217 H 0 0 0 0 0 0 -7.3804 2.5776 2.3540 H 0 0 0 0 0 0 -7.2079 2.1624 4.0559 H 0 0 0 0 0 0 -5.7807 5.3298 2.1526 H 0 0 0 0 0 0 -7.3801 4.7883 1.6394 H 0 0 0 0 0 0 -7.8307 7.0845 2.2117 H 0 0 0 0 0 0 -6.7331 7.0241 3.5889 H 0 0 0 0 0 0 -9.4627 5.7348 3.3367 H 0 0 0 0 0 0 -8.8277 6.6303 4.7101 H 0 0 0 0 0 0 -8.8061 3.8381 4.4817 H 0 0 0 0 0 0 -7.6718 4.7124 5.5054 H 0 0 0 0 0 0 -6.8713 4.2114 3.6203 N 0 3 0 0 0 0 -6.0176 4.3621 4.1516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 3 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00862822 > 44.7278 > 6.53311e-05 > 1 > ZINC00862822-92 $$$$ ZINC00869985 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -5.1040 2.3121 7.8431 C 0 0 0 0 0 0 -4.5549 1.3884 6.7521 C 0 0 0 0 0 0 -3.8586 2.1624 5.7898 O 0 0 0 0 0 0 -3.3040 1.5619 4.7351 C 0 0 0 0 0 0 -3.3049 0.3429 4.5310 O 0 0 0 0 0 0 -2.7149 2.5347 3.9484 N 0 0 0 0 0 0 -2.0219 2.3017 2.7371 C 0 0 0 0 0 0 -0.8126 2.9823 2.4934 C 0 0 0 0 0 0 -0.0708 2.7018 1.3293 C 0 0 0 0 0 0 -0.5361 1.7450 0.4021 C 0 0 0 0 0 0 -1.7751 1.1076 0.6088 C 0 0 0 0 0 0 -2.5235 1.4057 1.7690 C 0 0 0 0 0 0 -2.1882 0.1598 -0.2630 N 0 0 0 0 0 0 -2.5875 0.4646 -1.5260 C 0 0 0 0 0 0 -3.8826 0.0725 -1.9515 C 0 0 0 0 0 0 -4.3489 0.3605 -3.2459 C 0 0 0 0 0 0 -3.5273 1.0575 -4.1437 C 0 0 0 0 0 0 -2.2477 1.4696 -3.7360 C 0 0 0 0 0 0 -1.7622 1.1900 -2.4387 C 0 0 0 0 0 0 -0.3581 1.7258 -2.1401 C 0 0 0 0 0 0 0.3040 1.3682 -0.8021 C 0 0 0 0 0 0 -2.6062 -1.1312 0.3016 C 0 0 0 0 0 0 -1.6133 -1.7210 1.3271 C 0 0 0 0 0 0 -2.2262 -2.8933 2.1099 C 0 0 0 0 0 0 -1.5040 -2.3910 4.4288 C 0 0 0 0 0 0 -1.6230 -4.7172 3.6540 C 0 0 0 0 0 0 -5.7905 3.0490 7.4251 H 0 0 0 0 0 0 -5.6466 1.7429 8.5981 H 0 0 0 0 0 0 -4.2996 2.8501 8.3454 H 0 0 0 0 0 0 -5.3719 0.8482 6.2713 H 0 0 0 0 0 0 -3.8829 0.6483 7.1889 H 0 0 0 0 0 0 -2.7143 3.4639 4.3418 H 0 0 0 0 0 0 -0.4284 3.6960 3.2085 H 0 0 0 0 0 0 0.8699 3.2071 1.1655 H 0 0 0 0 0 0 -3.4728 0.9194 1.9332 H 0 0 0 0 0 0 -4.5532 -0.4445 -1.2834 H 0 0 0 0 0 0 -5.3400 0.0539 -3.5470 H 0 0 0 0 0 0 -3.8803 1.2863 -5.1395 H 0 0 0 0 0 0 -1.6316 2.0177 -4.4344 H 0 0 0 0 0 0 -0.4154 2.8127 -2.2109 H 0 0 0 0 0 0 0.3017 1.4064 -2.9474 H 0 0 0 0 0 0 0.4947 0.2952 -0.7657 H 0 0 0 0 0 0 1.2797 1.8504 -0.7391 H 0 0 0 0 0 0 -3.5869 -1.0024 0.7620 H 0 0 0 0 0 0 -2.7411 -1.8559 -0.5040 H 0 0 0 0 0 0 -0.7039 -2.0318 0.8107 H 0 0 0 0 0 0 -1.3052 -0.9540 2.0331 H 0 0 0 0 0 0 -3.2249 -2.6331 2.4673 H 0 0 0 0 0 0 -2.3582 -3.7274 1.4180 H 0 0 0 0 0 0 -2.5292 -2.3544 4.8021 H 0 0 0 0 0 0 -0.8624 -2.7161 5.2490 H 0 0 0 0 0 0 -1.2060 -1.3718 4.1822 H 0 0 0 0 0 0 -1.4405 -5.3932 2.8168 H 0 0 0 0 0 0 -0.9563 -5.0181 4.4639 H 0 0 0 0 0 0 -2.6508 -4.8653 3.9906 H 0 0 0 0 0 0 -1.3841 -3.3068 3.2639 N 0 3 0 0 0 0 -0.4234 -3.2579 2.9505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 21 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 56 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 56 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC00869985 > 19.8017 > 5.2312e-05 > 1 > ZINC00869985-93 $$$$ ZINC00876580 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.5277 3.8565 -0.8122 C 0 0 0 0 0 0 1.2164 3.1087 -0.6838 C 0 0 0 0 0 0 0.1251 3.4466 -1.5092 C 0 0 0 0 0 0 -1.0939 2.7515 -1.3891 C 0 0 0 0 0 0 -1.2362 1.7163 -0.4381 C 0 0 0 0 0 0 -0.1379 1.3795 0.3822 C 0 0 0 0 0 0 1.0822 2.0728 0.2624 C 0 0 0 0 0 0 -2.4983 0.9905 -0.2877 C 0 0 0 0 0 0 -2.5570 -0.3404 -0.1216 N 0 0 0 0 0 0 -3.8974 -0.6746 -0.0072 N 0 0 0 0 0 0 -4.5695 0.4749 -0.0988 C 0 0 0 0 0 0 -3.7407 1.5145 -0.2730 N 0 0 0 0 0 0 -4.1001 2.8774 -0.3668 C 0 0 0 0 0 0 -3.7166 3.7795 0.6492 C 0 0 0 0 0 0 -4.0618 5.1411 0.5494 C 0 0 0 0 0 0 -4.7902 5.6045 -0.5634 C 0 0 0 0 0 0 -5.1732 4.7068 -1.5787 C 0 0 0 0 0 0 -4.8286 3.3446 -1.4825 C 0 0 0 0 0 0 -6.3300 0.6069 0.0220 S 0 0 0 0 0 0 -6.7245 -1.1457 0.2731 C 0 0 0 0 0 0 -8.2356 -1.3634 0.4408 C 0 0 0 0 0 0 -8.3736 -3.7291 -0.3275 C 0 0 0 0 0 0 -8.7564 -5.1615 0.0910 C 0 0 0 0 0 0 -10.0983 -5.1613 0.5564 O 0 0 0 0 0 0 -10.2867 -4.3471 1.7047 C 0 0 0 0 0 0 -9.9576 -2.8884 1.3358 C 0 0 0 0 0 0 2.5358 4.7203 -0.1472 H 0 0 0 0 0 0 3.3701 3.2148 -0.5518 H 0 0 0 0 0 0 2.6784 4.2080 -1.8334 H 0 0 0 0 0 0 0.2194 4.2383 -2.2390 H 0 0 0 0 0 0 -1.9167 3.0175 -2.0358 H 0 0 0 0 0 0 -0.2312 0.5838 1.1076 H 0 0 0 0 0 0 1.9140 1.8045 0.8983 H 0 0 0 0 0 0 -3.1500 3.4355 1.5030 H 0 0 0 0 0 0 -3.7632 5.8325 1.3247 H 0 0 0 0 0 0 -5.0515 6.6509 -0.6397 H 0 0 0 0 0 0 -5.7284 5.0660 -2.4336 H 0 0 0 0 0 0 -5.1217 2.6647 -2.2695 H 0 0 0 0 0 0 -6.3407 -1.7017 -0.5829 H 0 0 0 0 0 0 -6.1902 -1.4944 1.1584 H 0 0 0 0 0 0 -8.5835 -0.7026 1.2373 H 0 0 0 0 0 0 -8.7667 -1.0576 -0.4629 H 0 0 0 0 0 0 -8.9772 -3.4292 -1.1868 H 0 0 0 0 0 0 -7.3343 -3.7259 -0.6577 H 0 0 0 0 0 0 -8.0858 -5.5425 0.8634 H 0 0 0 0 0 0 -8.6763 -5.8381 -0.7608 H 0 0 0 0 0 0 -9.6639 -4.7001 2.5286 H 0 0 0 0 0 0 -11.3240 -4.4296 2.0320 H 0 0 0 0 0 0 -10.0713 -2.2565 2.2187 H 0 0 0 0 0 0 -10.6776 -2.5292 0.5974 H 0 0 0 0 0 0 -8.5788 -2.7684 0.7916 N 0 3 0 0 0 0 -7.9508 -3.0378 1.5380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00876580 > 61.4026 > 9.95411e-05 > 1 > ZINC00876580-94 $$$$ ZINC00891624 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.8947 8.5877 -11.5160 C 0 0 0 0 0 0 -4.4814 8.5280 -10.9339 C 0 0 0 0 0 0 -4.5481 7.8939 -9.6651 O 0 0 0 0 0 0 -3.3810 7.7316 -8.9490 C 0 0 0 0 0 0 -2.1065 8.1543 -9.3973 C 0 0 0 0 0 0 -0.9700 7.9448 -8.5948 C 0 0 0 0 0 0 -1.0941 7.3133 -7.3407 C 0 0 0 0 0 0 0.0445 7.1038 -6.5378 C 0 0 0 0 0 0 -0.0631 6.4719 -5.2805 C 0 0 0 0 0 0 0.8991 6.1239 -4.2519 C 0 0 0 0 0 0 0.3008 5.4653 -3.1983 C 0 0 0 0 0 0 -1.4313 5.3196 -3.3507 S 0 0 0 0 0 0 -1.3902 6.0876 -4.9266 C 0 0 0 0 0 0 -2.5162 6.2716 -5.6738 N 0 0 0 0 0 0 -2.3600 6.8807 -6.8697 C 0 0 0 0 0 0 -3.4840 7.1018 -7.6920 C 0 0 0 0 0 0 0.8547 4.9416 -1.9314 C 0 0 0 0 0 0 1.3427 5.7422 -1.1327 O 0 0 0 0 0 0 0.8096 3.6050 -1.6929 N 0 0 0 0 0 0 1.2224 3.0396 -0.3978 C 0 0 0 0 0 0 2.4328 2.1048 -0.5661 C 0 0 0 0 0 0 2.1482 0.9964 -1.5929 C 0 0 0 0 0 0 1.6627 1.6189 -2.9124 C 0 0 0 0 0 0 0.4750 2.5736 -2.6925 C 0 0 0 0 0 0 3.3713 0.0945 -1.8074 C 0 0 0 0 0 0 2.2653 6.4349 -4.3920 N 0 0 0 0 0 0 -6.3103 7.5866 -11.6328 H 0 0 0 0 0 0 -6.5610 9.1523 -10.8634 H 0 0 0 0 0 0 -5.8953 9.0683 -12.4942 H 0 0 0 0 0 0 -4.0830 9.5389 -10.8344 H 0 0 0 0 0 0 -3.8312 7.9668 -11.6068 H 0 0 0 0 0 0 -1.9745 8.6408 -10.3518 H 0 0 0 0 0 0 -0.0035 8.2721 -8.9493 H 0 0 0 0 0 0 1.0158 7.4247 -6.8821 H 0 0 0 0 0 0 -4.4545 6.7780 -7.3464 H 0 0 0 0 0 0 0.3808 2.4847 0.0182 H 0 0 0 0 0 0 1.4583 3.8072 0.3413 H 0 0 0 0 0 0 2.6933 1.6658 0.3978 H 0 0 0 0 0 0 3.2977 2.6913 -0.8803 H 0 0 0 0 0 0 1.3428 0.3737 -1.1994 H 0 0 0 0 0 0 2.4798 2.1671 -3.3843 H 0 0 0 0 0 0 1.3763 0.8334 -3.6131 H 0 0 0 0 0 0 -0.3910 2.0151 -2.3349 H 0 0 0 0 0 0 0.1871 2.9801 -3.6609 H 0 0 0 0 0 0 3.6874 -0.3684 -0.8720 H 0 0 0 0 0 0 3.1500 -0.7082 -2.5116 H 0 0 0 0 0 0 4.2179 0.6580 -2.2013 H 0 0 0 0 0 0 2.8264 6.3851 -3.5490 H 0 0 0 0 0 0 2.5416 7.1812 -5.0122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00891624 > 45.4628 > 9.53853e-05 > 1 > ZINC00891624-95 $$$$ ZINC00891628 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.7016 10.8159 -0.4415 C 0 0 0 0 0 0 7.3526 10.9753 0.2753 C 0 0 0 0 0 0 6.5367 9.7576 0.1603 N 0 0 0 0 0 0 5.6055 9.7611 -0.9798 C 0 0 0 0 0 0 4.2110 10.2634 -0.5742 C 0 0 0 0 0 0 6.6085 8.7783 1.1000 C 0 0 0 0 0 0 7.3090 8.8813 2.1081 O 0 0 0 0 0 0 5.8280 7.5373 0.9021 C 0 0 0 0 0 0 5.8954 6.5279 -0.0383 C 0 0 0 0 0 0 4.8809 5.5164 0.1913 C 0 0 0 0 0 0 4.5201 4.3308 -0.4842 C 0 0 0 0 0 0 3.4631 3.5252 -0.0171 C 0 0 0 0 0 0 3.1141 2.3449 -0.7044 C 0 0 0 0 0 0 2.0582 1.5404 -0.2383 C 0 0 0 0 0 0 1.3405 1.9123 0.9239 C 0 0 0 0 0 0 1.7049 3.0963 1.5968 C 0 0 0 0 0 0 2.7591 3.9190 1.1492 C 0 0 0 0 0 0 3.0659 5.0432 1.8325 N 0 0 0 0 0 0 4.0958 5.7956 1.3486 C 0 0 0 0 0 0 4.6183 7.2763 2.1283 S 0 0 0 0 0 0 0.2935 1.1883 1.4536 O 0 0 0 0 0 0 -0.0971 -0.0123 0.8037 C 0 0 0 0 0 0 -1.2650 -0.6214 1.5813 C 0 0 0 0 0 0 6.7991 6.4187 -1.1154 N 0 0 0 0 0 0 9.2920 11.7290 -0.3616 H 0 0 0 0 0 0 9.2865 10.0071 -0.0018 H 0 0 0 0 0 0 8.5679 10.5983 -1.5014 H 0 0 0 0 0 0 6.8138 11.8271 -0.1418 H 0 0 0 0 0 0 7.5206 11.2357 1.3224 H 0 0 0 0 0 0 5.9985 10.4016 -1.7706 H 0 0 0 0 0 0 5.5263 8.7793 -1.4424 H 0 0 0 0 0 0 3.5455 10.2961 -1.4371 H 0 0 0 0 0 0 3.7500 9.6133 0.1699 H 0 0 0 0 0 0 4.2577 11.2690 -0.1551 H 0 0 0 0 0 0 5.0645 4.0462 -1.3716 H 0 0 0 0 0 0 3.6531 2.0492 -1.5926 H 0 0 0 0 0 0 1.8182 0.6437 -0.7892 H 0 0 0 0 0 0 1.1601 3.3837 2.4839 H 0 0 0 0 0 0 -0.4070 0.1931 -0.2221 H 0 0 0 0 0 0 0.7338 -0.7190 0.7770 H 0 0 0 0 0 0 -2.1114 0.0649 1.6136 H 0 0 0 0 0 0 -1.6018 -1.5492 1.1190 H 0 0 0 0 0 0 -0.9752 -0.8434 2.6086 H 0 0 0 0 0 0 6.9395 5.5259 -1.5653 H 0 0 0 0 0 0 7.6200 7.0109 -1.1146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC00891628 > 39.8091 > 8.58132e-05 > 1 > ZINC00891628-96 $$$$ ZINC00891646 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.7970 11.8771 -0.6349 C 0 0 0 0 0 0 -6.2897 11.9467 -0.3841 C 0 0 0 0 0 0 -5.7352 10.6649 -0.6408 O 0 0 0 0 0 0 -4.3767 10.4921 -0.4800 C 0 0 0 0 0 0 -3.4873 11.5139 -0.0687 C 0 0 0 0 0 0 -2.1137 11.2421 0.0678 C 0 0 0 0 0 0 -1.6157 9.9517 -0.2042 C 0 0 0 0 0 0 -0.2400 9.6801 -0.0675 C 0 0 0 0 0 0 0.2742 8.3934 -0.3353 C 0 0 0 0 0 0 1.6073 7.8217 -0.2858 C 0 0 0 0 0 0 1.5989 6.4797 -0.6113 C 0 0 0 0 0 0 0.0180 5.8776 -1.0521 S 0 0 0 0 0 0 -0.7068 7.4413 -0.7393 C 0 0 0 0 0 0 -2.0447 7.6631 -0.8854 N 0 0 0 0 0 0 -2.4864 8.9114 -0.6172 C 0 0 0 0 0 0 -3.8588 9.2083 -0.7469 C 0 0 0 0 0 0 2.7139 5.5244 -0.6810 C 0 0 0 0 0 0 3.8345 5.9058 -1.0291 O 0 0 0 0 0 0 2.4558 4.0909 -0.3593 C 0 0 0 0 0 0 2.9578 3.1212 -1.2542 C 0 0 0 0 0 0 2.7567 1.7471 -1.0351 C 0 0 0 0 0 0 2.0442 1.3412 0.1168 C 0 0 0 0 0 0 1.5557 2.2969 1.0270 C 0 0 0 0 0 0 1.7574 3.6824 0.8072 C 0 0 0 0 0 0 1.3213 4.6504 1.6896 O 0 0 0 0 0 0 0.4348 4.2720 2.7325 C 0 0 0 0 0 0 3.2761 0.8832 -1.9733 O 0 0 0 0 0 0 3.0910 -0.5108 -1.7766 C 0 0 0 0 0 0 2.7164 8.6102 0.0770 N 0 0 0 0 0 0 -8.0073 11.5914 -1.6658 H 0 0 0 0 0 0 -8.2669 11.1417 0.0185 H 0 0 0 0 0 0 -8.2696 12.8417 -0.4503 H 0 0 0 0 0 0 -6.1033 12.2425 0.6495 H 0 0 0 0 0 0 -5.8428 12.6940 -1.0415 H 0 0 0 0 0 0 -3.8337 12.5129 0.1480 H 0 0 0 0 0 0 -1.4459 12.0307 0.3828 H 0 0 0 0 0 0 0.4365 10.4595 0.2480 H 0 0 0 0 0 0 -4.5338 8.4260 -1.0609 H 0 0 0 0 0 0 3.5049 3.4356 -2.1321 H 0 0 0 0 0 0 1.8648 0.2992 0.3313 H 0 0 0 0 0 0 1.0335 1.9343 1.8985 H 0 0 0 0 0 0 -0.4525 3.7715 2.3418 H 0 0 0 0 0 0 0.9276 3.6250 3.4590 H 0 0 0 0 0 0 0.1019 5.1655 3.2606 H 0 0 0 0 0 0 2.0327 -0.7748 -1.7656 H 0 0 0 0 0 0 3.5574 -1.0547 -2.5979 H 0 0 0 0 0 0 3.5584 -0.8483 -0.8506 H 0 0 0 0 0 0 3.6395 8.2198 -0.0808 H 0 0 0 0 0 0 2.6749 9.6165 0.0191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00891646 > 36.759 > 7.37282e-05 > 1 > ZINC00891646-97 $$$$ ZINC00892488 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.4452 -1.5016 0.5668 C 0 0 0 0 0 0 5.8893 -2.2589 1.6162 C 0 0 0 0 0 0 4.5615 -2.7195 1.5268 C 0 0 0 0 0 0 3.7871 -2.4234 0.3840 C 0 0 0 0 0 0 4.3462 -1.6640 -0.6665 C 0 0 0 0 0 0 5.6740 -1.2042 -0.5736 C 0 0 0 0 0 0 2.4494 -2.8682 0.2984 N 0 0 0 0 0 0 1.3330 -2.1112 0.2710 C 0 0 0 0 0 0 0.2516 -2.8914 0.1294 N 0 0 0 0 0 0 0.7024 -4.1999 0.0655 N 0 0 0 0 0 0 2.0316 -4.1362 0.1638 C 0 0 0 0 0 0 3.1009 -5.5444 0.0980 S 0 0 0 0 0 0 1.8554 -6.8258 -0.2134 C 0 0 0 0 0 0 2.5040 -8.2109 -0.3593 C 0 0 0 0 0 0 0.6005 -9.6505 0.3509 C 0 0 0 0 0 0 -0.4560 -10.6582 -0.1362 C 0 0 0 0 0 0 0.2023 -11.8975 -0.7563 C 0 0 0 0 0 0 1.1791 -11.4788 -1.8628 C 0 0 0 0 0 0 2.2038 -10.4564 -1.3405 C 0 0 0 0 0 0 1.2481 -0.6552 0.3654 C 0 0 0 0 0 0 2.0240 0.0825 1.2825 C 0 0 0 0 0 0 1.9012 1.4831 1.3107 C 0 0 0 0 0 0 1.0028 2.0979 0.4221 C 0 0 0 0 0 0 0.2540 1.4040 -0.4556 N 0 0 0 0 0 0 0.3696 0.0602 -0.4731 C 0 0 0 0 0 0 7.4639 -1.1456 0.6373 H 0 0 0 0 0 0 6.4829 -2.4826 2.4913 H 0 0 0 0 0 0 4.1420 -3.2950 2.3396 H 0 0 0 0 0 0 3.7608 -1.4251 -1.5433 H 0 0 0 0 0 0 6.1013 -0.6194 -1.3761 H 0 0 0 0 0 0 1.1428 -6.8069 0.6119 H 0 0 0 0 0 0 1.3118 -6.5618 -1.1223 H 0 0 0 0 0 0 3.2768 -8.1344 -1.1267 H 0 0 0 0 0 0 3.0171 -8.4922 0.5624 H 0 0 0 0 0 0 1.1670 -10.0790 1.1803 H 0 0 0 0 0 0 0.0852 -8.7749 0.7467 H 0 0 0 0 0 0 -1.1173 -10.1868 -0.8657 H 0 0 0 0 0 0 -1.0949 -10.9589 0.6966 H 0 0 0 0 0 0 -0.5593 -12.5684 -1.1586 H 0 0 0 0 0 0 0.7307 -12.4636 0.0132 H 0 0 0 0 0 0 0.6256 -11.0608 -2.7057 H 0 0 0 0 0 0 1.6957 -12.3592 -2.2501 H 0 0 0 0 0 0 2.8506 -10.1516 -2.1656 H 0 0 0 0 0 0 2.8494 -10.9238 -0.5940 H 0 0 0 0 0 0 2.7039 -0.4121 1.9602 H 0 0 0 0 0 0 2.4808 2.0796 2.0002 H 0 0 0 0 0 0 0.8836 3.1714 0.4153 H 0 0 0 0 0 0 -0.2483 -0.4558 -1.1936 H 0 0 0 0 0 0 1.5304 -9.2665 -0.7497 N 0 3 0 0 0 0 0.9624 -8.8744 -1.4887 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00892488 > 35.1281 > 9.30841e-05 > 1 > ZINC00892488-98 $$$$ ZINC00895131 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 10.0112 2.9094 -1.0066 C 0 0 0 0 0 0 10.2989 4.2607 -1.2710 C 0 0 0 0 0 0 9.2624 5.2118 -1.2507 C 0 0 0 0 0 0 7.9410 4.8174 -0.9676 C 0 0 0 0 0 0 7.6370 3.4548 -0.6999 C 0 0 0 0 0 0 8.6904 2.5108 -0.7226 C 0 0 0 0 0 0 6.3699 3.0412 -0.4256 N 0 0 0 0 0 0 6.0850 2.2093 0.7450 C 0 0 0 0 0 0 4.9270 1.2282 0.4952 C 0 0 0 0 0 0 4.0646 2.6541 -1.2979 C 0 0 0 0 0 0 5.2093 3.6551 -1.0738 C 0 0 0 0 0 0 2.5581 1.0313 -0.1626 C 0 0 0 0 0 0 1.2067 1.7754 -0.3055 C 0 0 0 0 0 0 0.0178 0.8088 -0.2708 C 0 0 0 0 0 0 0.2436 -0.3954 -0.1980 O 0 0 0 0 0 0 -1.2064 1.3609 -0.3381 N 0 0 0 0 0 0 -2.4782 0.7234 -0.3206 C 0 0 0 0 0 0 -2.6949 -0.5924 0.1773 C 0 0 0 0 0 0 -3.9881 -1.1590 0.1849 C 0 0 0 0 0 0 -5.0569 -0.3905 -0.3027 C 0 0 0 0 0 0 -4.8567 0.8970 -0.7797 C 0 0 0 0 0 0 -3.5777 1.4784 -0.7960 C 0 0 0 0 0 0 -6.1452 1.5203 -1.2441 C 0 0 0 0 0 0 -7.2274 0.5084 -0.7962 C 0 0 0 0 0 0 -6.5030 -0.7960 -0.3854 C 0 0 0 0 0 0 6.9713 5.7648 -0.9355 F 0 0 0 0 0 0 10.8060 2.1766 -1.0259 H 0 0 0 0 0 0 11.3124 4.5684 -1.4887 H 0 0 0 0 0 0 9.4786 6.2516 -1.4482 H 0 0 0 0 0 0 8.4993 1.4640 -0.5421 H 0 0 0 0 0 0 5.8403 2.8714 1.5778 H 0 0 0 0 0 0 6.9675 1.6535 1.0656 H 0 0 0 0 0 0 4.6829 0.7213 1.4306 H 0 0 0 0 0 0 5.2437 0.4542 -0.2070 H 0 0 0 0 0 0 4.3505 1.9359 -2.0692 H 0 0 0 0 0 0 3.1990 3.1950 -1.6801 H 0 0 0 0 0 0 4.8658 4.4910 -0.4611 H 0 0 0 0 0 0 5.4997 4.0800 -2.0374 H 0 0 0 0 0 0 2.5091 0.4074 0.7331 H 0 0 0 0 0 0 2.7040 0.3436 -0.9989 H 0 0 0 0 0 0 1.1573 2.3259 -1.2449 H 0 0 0 0 0 0 1.0809 2.4947 0.5047 H 0 0 0 0 0 0 -1.2487 2.3590 -0.4658 H 0 0 0 0 0 0 -1.8864 -1.1905 0.5685 H 0 0 0 0 0 0 -4.1505 -2.1591 0.5601 H 0 0 0 0 0 0 -3.4545 2.4824 -1.1740 H 0 0 0 0 0 0 -6.2965 2.5061 -0.8028 H 0 0 0 0 0 0 -6.1266 1.6225 -2.3298 H 0 0 0 0 0 0 -7.7283 0.9116 0.0849 H 0 0 0 0 0 0 -7.9970 0.3465 -1.5516 H 0 0 0 0 0 0 -6.6181 -1.5694 -1.1457 H 0 0 0 0 0 0 -6.8643 -1.1866 0.5667 H 0 0 0 0 0 0 3.7346 1.9331 -0.0419 N 0 3 0 0 0 0 3.5168 2.6409 0.6446 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 53 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00895131 > 64.7112 > 7.90601e-05 > 1 > ZINC00895131-99 $$$$ ZINC00895155 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.7679 -5.4746 1.4526 C 0 0 0 0 0 0 0.7767 -4.5697 0.2373 C 0 0 0 0 0 0 0.9145 -5.1197 -1.0505 C 0 0 0 0 0 0 0.9331 -4.2774 -2.1761 C 0 0 0 0 0 0 0.8099 -2.8800 -2.0278 C 0 0 0 0 0 0 0.6593 -2.3176 -0.7352 C 0 0 0 0 0 0 0.6564 -3.1745 0.3934 C 0 0 0 0 0 0 0.5653 -0.9008 -0.6290 N 0 0 0 0 0 0 0.0467 -0.1600 0.3661 C 0 0 0 0 0 0 -0.4679 -0.6122 1.3847 O 0 0 0 0 0 0 0.0962 1.3609 0.1839 C 0 0 0 0 0 0 -0.5510 2.1051 1.3789 C 0 0 0 0 0 0 0.6638 4.2730 1.2496 C 0 0 0 0 0 0 0.5078 5.7687 0.9312 C 0 0 0 0 0 0 -0.5316 6.4073 1.7410 N 0 0 0 0 0 0 -1.8068 5.6929 1.8273 C 0 0 0 0 0 0 -1.6179 4.1972 2.1325 C 0 0 0 0 0 0 -0.4288 7.7070 2.1308 C 0 0 0 0 0 0 -0.9209 8.0971 3.3984 C 0 0 0 0 0 0 -0.8252 9.4345 3.8297 C 0 0 0 0 0 0 -0.2363 10.4038 2.9976 C 0 0 0 0 0 0 0.2565 10.0318 1.7334 C 0 0 0 0 0 0 0.1630 8.6961 1.2988 C 0 0 0 0 0 0 0.6291 8.3783 0.0656 F 0 0 0 0 0 0 0.8351 -2.0071 -3.2714 C 0 0 0 0 0 0 1.7782 -5.5871 1.8464 H 0 0 0 0 0 0 0.1353 -5.0635 2.2400 H 0 0 0 0 0 0 0.3863 -6.4645 1.2002 H 0 0 0 0 0 0 1.0110 -6.1886 -1.1808 H 0 0 0 0 0 0 1.0438 -4.7175 -3.1569 H 0 0 0 0 0 0 0.5724 -2.7815 1.3952 H 0 0 0 0 0 0 0.8891 -0.4093 -1.4455 H 0 0 0 0 0 0 1.1417 1.6440 0.0622 H 0 0 0 0 0 0 -0.4217 1.6074 -0.7437 H 0 0 0 0 0 0 -1.5596 1.7091 1.5191 H 0 0 0 0 0 0 -0.0113 1.8836 2.3026 H 0 0 0 0 0 0 1.1011 4.1527 2.2429 H 0 0 0 0 0 0 1.3703 3.8386 0.5425 H 0 0 0 0 0 0 0.2657 5.9071 -0.1244 H 0 0 0 0 0 0 1.4671 6.2655 1.0936 H 0 0 0 0 0 0 -2.3279 5.8169 0.8761 H 0 0 0 0 0 0 -2.4635 6.1353 2.5779 H 0 0 0 0 0 0 -2.5858 3.6967 2.0682 H 0 0 0 0 0 0 -1.2678 4.0712 3.1592 H 0 0 0 0 0 0 -1.3615 7.3738 4.0675 H 0 0 0 0 0 0 -1.2007 9.7182 4.8032 H 0 0 0 0 0 0 -0.1625 11.4311 3.3270 H 0 0 0 0 0 0 0.7052 10.7730 1.0884 H 0 0 0 0 0 0 1.7033 -1.3481 -3.2597 H 0 0 0 0 0 0 0.8914 -2.6120 -4.1773 H 0 0 0 0 0 0 -0.0705 -1.4036 -3.3356 H 0 0 0 0 0 0 -0.6475 3.5776 1.1936 N 0 3 0 0 0 0 -1.0245 3.7529 0.2735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00895155 > 51.4738 > 0.000103104 > 1 > ZINC00895155-100 $$$$ ZINC00898405 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.7247 -0.8275 -0.0441 C 0 0 0 0 0 0 2.3997 -0.0926 -0.0435 C 0 0 0 0 0 0 1.1956 -0.8039 -0.2224 C 0 0 0 0 0 0 -0.0351 -0.1200 -0.2302 C 0 0 0 0 0 0 -0.0656 1.2805 -0.0587 C 0 0 0 0 0 0 1.1394 1.9928 0.1193 C 0 0 0 0 0 0 2.3687 1.3068 0.1259 C 0 0 0 0 0 0 -1.2964 1.9722 -0.0869 N 0 0 0 0 0 0 -1.7115 2.8717 -1.0028 C 0 0 0 0 0 0 -2.9158 3.3529 -0.6617 N 0 0 0 0 0 0 -3.2801 2.7303 0.5212 N 0 0 0 0 0 0 -2.2714 1.9141 0.8329 C 0 0 0 0 0 0 -2.2221 0.9069 2.2868 S 0 0 0 0 0 0 -3.7499 1.4832 3.0763 C 0 0 0 0 0 0 -3.9788 0.7842 4.4250 C 0 0 0 0 0 0 -5.3204 2.5270 5.5917 C 0 0 0 0 0 0 -6.7224 2.8836 6.1173 C 0 0 0 0 0 0 -7.1980 1.8685 7.1648 C 0 0 0 0 0 0 -7.1207 0.4461 6.5951 C 0 0 0 0 0 0 -5.7103 0.1380 6.0618 C 0 0 0 0 0 0 -0.9985 3.3082 -2.2019 C 0 0 0 0 0 0 -0.3075 2.4038 -3.0339 C 0 0 0 0 0 0 0.3680 2.8950 -4.1654 C 0 0 0 0 0 0 0.3262 4.2749 -4.4278 C 0 0 0 0 0 0 -0.3330 5.1478 -3.6429 N 0 0 0 0 0 0 -0.9858 4.6705 -2.5633 C 0 0 0 0 0 0 4.1348 -0.8647 -1.0538 H 0 0 0 0 0 0 4.4486 -0.3283 0.6009 H 0 0 0 0 0 0 3.6062 -1.8503 0.3152 H 0 0 0 0 0 0 1.2128 -1.8761 -0.3589 H 0 0 0 0 0 0 -0.9510 -0.6750 -0.3741 H 0 0 0 0 0 0 1.1293 3.0665 0.2437 H 0 0 0 0 0 0 3.2883 1.8598 0.2568 H 0 0 0 0 0 0 -3.6743 2.5642 3.1984 H 0 0 0 0 0 0 -4.5825 1.2872 2.3984 H 0 0 0 0 0 0 -3.9465 -0.2927 4.2484 H 0 0 0 0 0 0 -3.1605 1.0041 5.1136 H 0 0 0 0 0 0 -4.5869 2.6276 6.3944 H 0 0 0 0 0 0 -5.0442 3.2529 4.8265 H 0 0 0 0 0 0 -7.4348 2.9237 5.2912 H 0 0 0 0 0 0 -6.7127 3.8847 6.5531 H 0 0 0 0 0 0 -8.2197 2.0964 7.4749 H 0 0 0 0 0 0 -6.5831 1.9444 8.0637 H 0 0 0 0 0 0 -7.8588 0.3258 5.8000 H 0 0 0 0 0 0 -7.3922 -0.2753 7.3684 H 0 0 0 0 0 0 -5.7082 -0.8633 5.6268 H 0 0 0 0 0 0 -4.9952 0.1215 6.8871 H 0 0 0 0 0 0 -0.2936 1.3464 -2.8159 H 0 0 0 0 0 0 0.9080 2.2303 -4.8239 H 0 0 0 0 0 0 0.8345 4.6871 -5.2870 H 0 0 0 0 0 0 -1.4993 5.4060 -1.9611 H 0 0 0 0 0 0 -5.2835 1.1399 5.0458 N 0 3 0 0 0 0 -5.9737 1.0977 4.3080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00898405 > 32.4874 > 4.8753e-05 > 1 > ZINC00898405-101 $$$$ ZINC00900580 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.1467 7.1518 -0.2065 C 0 0 0 0 0 0 2.6524 5.7219 -0.1251 C 0 0 0 0 0 0 1.9892 5.2668 1.0329 C 0 0 0 0 0 0 1.5381 3.9354 1.1121 C 0 0 0 0 0 0 1.7488 3.0525 0.0312 C 0 0 0 0 0 0 2.4140 3.5075 -1.1271 C 0 0 0 0 0 0 2.8650 4.8389 -1.2035 C 0 0 0 0 0 0 1.3114 1.7121 0.1138 N 0 0 0 0 0 0 2.0730 0.5993 0.1248 C 0 0 0 0 0 0 1.2929 -0.4930 0.1507 N 0 0 0 0 0 0 -0.0209 -0.0513 0.1633 N 0 0 0 0 0 0 0.0417 1.2817 0.1322 C 0 0 0 0 0 0 -1.3753 2.3408 0.0974 S 0 0 0 0 0 0 -2.6679 1.0730 -0.0102 C 0 0 0 0 0 0 -4.0680 1.7016 -0.0706 C 0 0 0 0 0 0 -5.2666 -0.1310 -1.2579 C 0 0 0 0 0 0 -6.4154 -1.1518 -1.1501 C 0 0 0 0 0 0 -7.6204 -0.4587 -0.8583 O 0 0 0 0 0 0 -7.5785 0.2266 0.3849 C 0 0 0 0 0 0 -6.4701 1.2943 0.3238 C 0 0 0 0 0 0 3.5351 0.5289 0.0961 C 0 0 0 0 0 0 4.3280 1.4028 0.8742 C 0 0 0 0 0 0 5.7337 1.3256 0.8227 C 0 0 0 0 0 0 6.3572 0.3709 -0.0029 C 0 0 0 0 0 0 5.5748 -0.5088 -0.7749 C 0 0 0 0 0 0 4.1691 -0.4301 -0.7241 C 0 0 0 0 0 0 4.1726 7.2169 0.1570 H 0 0 0 0 0 0 3.1244 7.5146 -1.2347 H 0 0 0 0 0 0 2.5268 7.8161 0.3963 H 0 0 0 0 0 0 1.8290 5.9364 1.8661 H 0 0 0 0 0 0 1.0364 3.5964 2.0069 H 0 0 0 0 0 0 2.5902 2.8382 -1.9572 H 0 0 0 0 0 0 3.3802 5.1778 -2.0914 H 0 0 0 0 0 0 -2.4709 0.4689 -0.8965 H 0 0 0 0 0 0 -2.5818 0.4194 0.8593 H 0 0 0 0 0 0 -4.1696 2.3769 0.7813 H 0 0 0 0 0 0 -4.1687 2.3209 -0.9642 H 0 0 0 0 0 0 -5.4403 0.5205 -2.1169 H 0 0 0 0 0 0 -4.3377 -0.6676 -1.4539 H 0 0 0 0 0 0 -6.2115 -1.9002 -0.3822 H 0 0 0 0 0 0 -6.5340 -1.6882 -2.0925 H 0 0 0 0 0 0 -7.4097 -0.4767 1.2024 H 0 0 0 0 0 0 -8.5465 0.6963 0.5641 H 0 0 0 0 0 0 -6.4091 1.8092 1.2845 H 0 0 0 0 0 0 -6.7332 2.0487 -0.4209 H 0 0 0 0 0 0 3.8648 2.1351 1.5187 H 0 0 0 0 0 0 6.3348 1.9973 1.4190 H 0 0 0 0 0 0 7.4359 0.3100 -0.0406 H 0 0 0 0 0 0 6.0531 -1.2457 -1.4044 H 0 0 0 0 0 0 3.5738 -1.1105 -1.3166 H 0 0 0 0 0 0 -5.1563 0.6879 -0.0192 N 0 3 0 0 0 0 -4.9241 0.0579 0.7380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00900580 > 61.1865 > 6.65477e-05 > 1 > ZINC00900580-102 $$$$ ZINC00906833 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.0167 10.5372 -0.4230 C 0 0 0 0 0 0 -4.5249 10.2971 -0.3114 C 0 0 0 0 0 0 -3.6672 11.3407 0.0863 C 0 0 0 0 0 0 -2.2835 11.1083 0.1895 C 0 0 0 0 0 0 -1.7566 9.8327 -0.1034 C 0 0 0 0 0 0 -0.3714 9.5995 -0.0008 C 0 0 0 0 0 0 0.1728 8.3295 -0.2889 C 0 0 0 0 0 0 1.5226 7.7963 -0.2750 C 0 0 0 0 0 0 1.5449 6.4565 -0.6090 C 0 0 0 0 0 0 -0.0283 5.8113 -1.0148 S 0 0 0 0 0 0 -0.7901 7.3517 -0.6755 C 0 0 0 0 0 0 -2.1370 7.5350 -0.7888 N 0 0 0 0 0 0 -2.6062 8.7685 -0.5028 C 0 0 0 0 0 0 -3.9897 9.0242 -0.5997 C 0 0 0 0 0 0 2.6848 5.5342 -0.7120 C 0 0 0 0 0 0 3.7843 5.9488 -1.0879 O 0 0 0 0 0 0 2.4764 4.0928 -0.3898 C 0 0 0 0 0 0 2.9827 3.1410 -1.3012 C 0 0 0 0 0 0 2.8271 1.7609 -1.0825 C 0 0 0 0 0 0 2.1568 1.3308 0.0857 C 0 0 0 0 0 0 1.6646 2.2689 1.0120 C 0 0 0 0 0 0 1.8204 3.6605 0.7927 C 0 0 0 0 0 0 1.3797 4.6125 1.6899 O 0 0 0 0 0 0 0.5342 4.2051 2.7557 C 0 0 0 0 0 0 3.3467 0.9155 -2.0373 O 0 0 0 0 0 0 3.2091 -0.4840 -1.8404 C 0 0 0 0 0 0 2.6170 8.6144 0.0660 N 0 0 0 0 0 0 -6.5075 10.3012 0.5214 H 0 0 0 0 0 0 -6.2282 11.5780 -0.6703 H 0 0 0 0 0 0 -6.4537 9.9120 -1.2024 H 0 0 0 0 0 0 -4.0656 12.3196 0.3132 H 0 0 0 0 0 0 -1.6312 11.9135 0.4947 H 0 0 0 0 0 0 0.2898 10.3964 0.3036 H 0 0 0 0 0 0 -4.6450 8.2205 -0.9020 H 0 0 0 0 0 0 3.4977 3.4740 -2.1916 H 0 0 0 0 0 0 2.0131 0.2833 0.3006 H 0 0 0 0 0 0 1.1758 1.8886 1.8953 H 0 0 0 0 0 0 0.1903 5.0869 3.2963 H 0 0 0 0 0 0 -0.3486 3.6800 2.3880 H 0 0 0 0 0 0 1.0660 3.5706 3.4656 H 0 0 0 0 0 0 3.7105 -0.8094 -0.9279 H 0 0 0 0 0 0 2.1598 -0.7799 -1.8028 H 0 0 0 0 0 0 3.6701 -1.0115 -2.6753 H 0 0 0 0 0 0 3.5472 8.2536 -0.1184 H 0 0 0 0 0 0 2.5434 9.6195 0.0202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00906833 > 34.7982 > 6.42191e-05 > 1 > ZINC00906833-103 $$$$ ZINC00907311 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.1445 10.2086 -1.2204 C 0 0 0 0 0 0 -5.4398 8.9761 -0.6924 C 0 0 0 0 0 0 -6.1495 8.0224 0.0623 C 0 0 0 0 0 0 -5.4923 6.8762 0.5491 C 0 0 0 0 0 0 -4.1237 6.6539 0.2965 C 0 0 0 0 0 0 -3.4196 7.6213 -0.4668 C 0 0 0 0 0 0 -4.0719 8.7720 -0.9579 C 0 0 0 0 0 0 -2.0512 7.4184 -0.7316 C 0 0 0 0 0 0 -1.3818 6.2729 -0.2492 C 0 0 0 0 0 0 -0.0142 5.7977 -0.3528 C 0 0 0 0 0 0 0.1479 4.5785 0.2734 C 0 0 0 0 0 0 -1.2961 3.9949 1.0630 S 0 0 0 0 0 0 -2.2059 5.3837 0.5018 C 0 0 0 0 0 0 -3.5310 5.5416 0.7808 N 0 0 0 0 0 0 1.3490 3.7516 0.4198 C 0 0 0 0 0 0 2.4173 4.2689 0.7508 O 0 0 0 0 0 0 1.2446 2.2883 0.1453 C 0 0 0 0 0 0 0.3193 1.7690 -0.7866 C 0 0 0 0 0 0 0.2543 0.3849 -1.0295 C 0 0 0 0 0 0 1.1215 -0.5078 -0.3529 C 0 0 0 0 0 0 2.0632 0.0045 0.5690 C 0 0 0 0 0 0 2.1190 1.4004 0.8078 C 0 0 0 0 0 0 2.8879 -0.9087 1.1931 O 0 0 0 0 0 0 3.8611 -0.4300 2.1089 C 0 0 0 0 0 0 1.1098 -1.8742 -0.5435 O 0 0 0 0 0 0 0.1625 -2.4249 -1.4454 C 0 0 0 0 0 0 0.9609 6.5430 -1.0429 N 0 0 0 0 0 0 -6.5389 10.0180 -2.2187 H 0 0 0 0 0 0 -6.9744 10.4913 -0.5719 H 0 0 0 0 0 0 -5.4599 11.0554 -1.2766 H 0 0 0 0 0 0 -7.1998 8.1612 0.2729 H 0 0 0 0 0 0 -6.0446 6.1504 1.1275 H 0 0 0 0 0 0 -3.5238 9.4993 -1.5395 H 0 0 0 0 0 0 -1.5004 8.1426 -1.3120 H 0 0 0 0 0 0 -0.3468 2.4272 -1.3265 H 0 0 0 0 0 0 -0.4711 0.0320 -1.7458 H 0 0 0 0 0 0 2.8308 1.8161 1.5050 H 0 0 0 0 0 0 4.4300 -1.2732 2.5003 H 0 0 0 0 0 0 4.5665 0.2464 1.6244 H 0 0 0 0 0 0 3.3965 0.0752 2.9566 H 0 0 0 0 0 0 0.2779 -3.5084 -1.4687 H 0 0 0 0 0 0 -0.8596 -2.2094 -1.1315 H 0 0 0 0 0 0 0.3169 -2.0557 -2.4601 H 0 0 0 0 0 0 1.9346 6.3033 -0.8919 H 0 0 0 0 0 0 0.8077 7.5217 -1.2372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00907311 > 32.7938 > 7.68237e-05 > 1 > ZINC00907311-104 $$$$ ZINC00907313 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.2228 12.7149 0.1382 C 0 0 0 0 0 0 -3.6519 11.3389 -0.1360 C 0 0 0 0 0 0 -4.4999 10.2838 -0.5239 C 0 0 0 0 0 0 -3.9654 9.0065 -0.7805 C 0 0 0 0 0 0 -2.5845 8.7524 -0.6594 C 0 0 0 0 0 0 -1.7398 9.8244 -0.2705 C 0 0 0 0 0 0 -2.2684 11.1067 -0.0113 C 0 0 0 0 0 0 -0.3562 9.5927 -0.1451 C 0 0 0 0 0 0 0.1908 8.3168 -0.3999 C 0 0 0 0 0 0 1.5400 7.7835 -0.3571 C 0 0 0 0 0 0 1.5659 6.4371 -0.6633 C 0 0 0 0 0 0 -0.0022 5.7843 -1.0767 S 0 0 0 0 0 0 -0.7675 7.3317 -0.7791 C 0 0 0 0 0 0 -2.1127 7.5132 -0.9140 N 0 0 0 0 0 0 2.7064 5.5125 -0.7322 C 0 0 0 0 0 0 3.8112 5.9190 -1.1015 O 0 0 0 0 0 0 2.4927 4.0779 -0.3837 C 0 0 0 0 0 0 3.0106 3.1077 -1.2689 C 0 0 0 0 0 0 2.8511 1.7324 -1.0245 C 0 0 0 0 0 0 2.1648 1.3262 0.1431 C 0 0 0 0 0 0 1.6609 2.2831 1.0436 C 0 0 0 0 0 0 1.8207 3.6698 0.7983 C 0 0 0 0 0 0 1.3686 4.6400 1.6702 O 0 0 0 0 0 0 0.5079 4.2546 2.7320 C 0 0 0 0 0 0 3.3829 0.8676 -1.9549 O 0 0 0 0 0 0 3.2412 -0.5275 -1.7319 C 0 0 0 0 0 0 2.6304 8.6080 -0.0185 N 0 0 0 0 0 0 -4.2075 13.3166 -0.7709 H 0 0 0 0 0 0 -5.2535 12.6471 0.4876 H 0 0 0 0 0 0 -3.6430 13.2321 0.9033 H 0 0 0 0 0 0 -5.5629 10.4446 -0.6279 H 0 0 0 0 0 0 -4.6233 8.2030 -1.0769 H 0 0 0 0 0 0 -1.6129 11.9135 0.2831 H 0 0 0 0 0 0 0.3015 10.3954 0.1514 H 0 0 0 0 0 0 3.5377 3.4225 -2.1588 H 0 0 0 0 0 0 2.0176 0.2834 0.3771 H 0 0 0 0 0 0 1.1600 1.9209 1.9277 H 0 0 0 0 0 0 0.1572 5.1472 3.2498 H 0 0 0 0 0 0 -0.3701 3.7227 2.3626 H 0 0 0 0 0 0 1.0291 3.6342 3.4619 H 0 0 0 0 0 0 3.7130 -1.0719 -2.5499 H 0 0 0 0 0 0 3.7300 -0.8350 -0.8065 H 0 0 0 0 0 0 2.1913 -0.8219 -1.7026 H 0 0 0 0 0 0 3.5626 8.2431 -0.1832 H 0 0 0 0 0 0 2.5579 9.6119 -0.0863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00907313 > 30.7929 > 8.5816e-05 > 1 > ZINC00907313-105 $$$$ ZINC00917082 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -12.3853 2.4995 3.8728 C 0 0 0 0 0 0 -10.9207 2.9207 3.7411 C 0 0 0 0 0 0 -10.1931 1.8376 3.1800 O 0 0 0 0 0 0 -8.8411 1.9968 2.9720 C 0 0 0 0 0 0 -8.1170 3.1738 3.2773 C 0 0 0 0 0 0 -6.7328 3.2412 3.0277 C 0 0 0 0 0 0 -6.0332 2.1521 2.4730 C 0 0 0 0 0 0 -6.7640 0.9758 2.1699 C 0 0 0 0 0 0 -8.1502 0.9035 2.4175 C 0 0 0 0 0 0 -6.0873 -0.1274 1.6148 C 0 0 0 0 0 0 -4.7002 -0.0703 1.3603 C 0 0 0 0 0 0 -3.7459 -1.0149 0.8114 C 0 0 0 0 0 0 -2.4817 -0.4705 0.7215 C 0 0 0 0 0 0 -2.3680 1.1473 1.3685 S 0 0 0 0 0 0 -4.0875 1.1688 1.7113 C 0 0 0 0 0 0 -4.7065 2.2588 2.2493 N 0 0 0 0 0 0 -1.1988 -1.0526 0.2578 C 0 0 0 0 0 0 -0.8804 -2.1591 0.6996 O 0 0 0 0 0 0 -0.4680 -0.3818 -0.6800 N 0 0 0 0 0 0 -1.1539 0.4898 -1.6546 C 0 0 0 0 0 0 -0.7333 0.1498 -3.0875 C 0 0 0 0 0 0 0.7753 0.3027 -3.2690 C 0 0 0 0 0 0 1.5687 -0.2655 -2.1062 C 0 0 0 0 0 0 0.9507 -0.5879 -0.8646 C 0 0 0 0 0 0 1.7800 -1.0611 0.1877 C 0 0 0 0 0 0 3.1628 -1.2426 0.0026 C 0 0 0 0 0 0 3.7524 -0.9413 -1.2357 C 0 0 0 0 0 0 2.9561 -0.4492 -2.2835 C 0 0 0 0 0 0 -4.1389 -2.3077 0.4181 N 0 0 0 0 0 0 -12.9858 3.3021 4.3008 H 0 0 0 0 0 0 -12.8070 2.2466 2.8999 H 0 0 0 0 0 0 -12.4831 1.6261 4.5178 H 0 0 0 0 0 0 -10.5234 3.1783 4.7242 H 0 0 0 0 0 0 -10.8485 3.8010 3.1003 H 0 0 0 0 0 0 -8.5962 4.0410 3.7036 H 0 0 0 0 0 0 -6.1927 4.1457 3.2656 H 0 0 0 0 0 0 -8.6994 0.0033 2.1830 H 0 0 0 0 0 0 -6.6287 -1.0303 1.3759 H 0 0 0 0 0 0 -2.2411 0.4148 -1.6146 H 0 0 0 0 0 0 -0.9060 1.5272 -1.4264 H 0 0 0 0 0 0 -1.0163 -0.8829 -3.2981 H 0 0 0 0 0 0 -1.2654 0.7699 -3.8096 H 0 0 0 0 0 0 1.0892 -0.1719 -4.1996 H 0 0 0 0 0 0 1.0276 1.3603 -3.3544 H 0 0 0 0 0 0 1.3735 -1.2925 1.1612 H 0 0 0 0 0 0 3.7705 -1.6122 0.8156 H 0 0 0 0 0 0 4.8143 -1.0795 -1.3789 H 0 0 0 0 0 0 3.4184 -0.2060 -3.2292 H 0 0 0 0 0 0 -3.3868 -2.9753 0.2800 H 0 0 0 0 0 0 -4.9662 -2.7187 0.8241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00917082 > 50.543 > 5.11413e-05 > 1 > ZINC00917082-106 $$$$ ZINC00917100 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 7.5337 -6.3700 10.3922 C 0 0 0 0 0 0 6.1747 -5.7276 10.1095 C 0 0 0 0 0 0 6.2233 -5.1271 8.8233 O 0 0 0 0 0 0 5.0967 -4.4855 8.3589 C 0 0 0 0 0 0 3.8826 -4.3778 9.0781 C 0 0 0 0 0 0 2.7827 -3.7000 8.5179 C 0 0 0 0 0 0 2.8551 -3.1147 7.2391 C 0 0 0 0 0 0 4.0738 -3.2263 6.5236 C 0 0 0 0 0 0 5.1781 -3.9036 7.0803 C 0 0 0 0 0 0 4.1715 -2.6498 5.2425 C 0 0 0 0 0 0 3.0755 -1.9678 4.6719 C 0 0 0 0 0 0 2.8716 -1.2878 3.4067 C 0 0 0 0 0 0 1.6133 -0.7290 3.3257 C 0 0 0 0 0 0 0.6018 -1.0716 4.7066 S 0 0 0 0 0 0 1.9119 -1.9291 5.4960 C 0 0 0 0 0 0 1.7775 -2.4738 6.7396 N 0 0 0 0 0 0 0.9476 0.0259 2.2401 C 0 0 0 0 0 0 0.8806 -0.5046 1.1313 O 0 0 0 0 0 0 0.4388 1.2596 2.5156 N 0 0 0 0 0 0 1.0031 2.1207 3.5748 C 0 0 0 0 0 0 1.8739 3.2238 2.9408 C 0 0 0 0 0 0 1.0926 4.0348 1.8941 C 0 0 0 0 0 0 0.3784 3.1160 0.8890 C 0 0 0 0 0 0 -0.4500 2.0454 1.6244 C 0 0 1 0 0 0 -1.1431 2.5714 2.2832 H 0 0 0 0 0 0 -1.3659 1.2440 0.6755 C 0 0 0 0 0 0 3.8887 -1.2282 2.4352 N 0 0 0 0 0 0 7.7677 -7.1307 9.6472 H 0 0 0 0 0 0 8.3290 -5.6247 10.3714 H 0 0 0 0 0 0 7.5448 -6.8458 11.3728 H 0 0 0 0 0 0 5.9577 -4.9781 10.8722 H 0 0 0 0 0 0 5.3944 -6.4896 10.1453 H 0 0 0 0 0 0 3.7651 -4.8051 10.0615 H 0 0 0 0 0 0 1.8622 -3.6255 9.0778 H 0 0 0 0 0 0 6.1031 -3.9834 6.5282 H 0 0 0 0 0 0 5.0927 -2.7234 4.6846 H 0 0 0 0 0 0 0.1880 2.5677 4.1455 H 0 0 0 0 0 0 1.6058 1.5873 4.3087 H 0 0 0 0 0 0 2.2598 3.8886 3.7147 H 0 0 0 0 0 0 2.7450 2.7670 2.4681 H 0 0 0 0 0 0 0.3521 4.6551 2.4010 H 0 0 0 0 0 0 1.7604 4.7201 1.3708 H 0 0 0 0 0 0 1.1106 2.6316 0.2406 H 0 0 0 0 0 0 -0.2628 3.7128 0.2391 H 0 0 0 0 0 0 -1.8850 0.4433 1.2031 H 0 0 0 0 0 0 -0.8133 0.8016 -0.1537 H 0 0 0 0 0 0 -2.1258 1.8908 0.2368 H 0 0 0 0 0 0 3.5945 -0.9610 1.5019 H 0 0 0 0 0 0 4.6163 -1.9272 2.4389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC00917100 > 24_R_19_23_26_25 > 42.8843 > 9.91383e-05 > 1 > 24_R_19_23_26_25 > 24_R_19_23_26_25 > ZINC00917100-107 $$$$ ZINC00917119 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.5140 -3.9436 0.8767 C 0 0 0 0 0 0 2.6577 -2.5162 0.3463 C 0 0 0 0 0 0 1.4341 -1.8308 0.5710 O 0 0 0 0 0 0 1.3377 -0.5173 0.1687 C 0 0 0 0 0 0 2.3790 0.2062 -0.4600 C 0 0 0 0 0 0 2.1846 1.5494 -0.8356 C 0 0 0 0 0 0 0.9620 2.2076 -0.6004 C 0 0 0 0 0 0 -0.0770 1.4775 0.0294 C 0 0 0 0 0 0 0.1127 0.1326 0.4076 C 0 0 0 0 0 0 -1.3091 2.1136 0.2753 C 0 0 0 0 0 0 -1.5149 3.4598 -0.0969 C 0 0 0 0 0 0 -2.6429 4.3661 0.0177 C 0 0 0 0 0 0 -2.3386 5.6191 -0.4743 C 0 0 0 0 0 0 -0.7325 5.7403 -1.1488 S 0 0 0 0 0 0 -0.3894 4.0760 -0.7197 C 0 0 0 0 0 0 0.8178 3.4957 -0.9759 N 0 0 0 0 0 0 -3.1747 6.8194 -0.5663 C 0 0 0 0 0 0 -4.3283 6.7361 -0.9917 O 0 0 0 0 0 0 -2.6001 8.1247 -0.1227 C 0 0 0 0 0 0 -3.0738 9.3220 -0.7028 C 0 0 0 0 0 0 -2.5618 10.5707 -0.2976 C 0 0 0 0 0 0 -1.5669 10.6456 0.7079 C 0 0 0 0 0 0 -1.1065 9.4513 1.2952 C 0 0 0 0 0 0 -1.6177 8.2025 0.8917 C 0 0 0 0 0 0 -1.0104 11.8199 1.1647 O 0 0 0 0 0 0 -1.4521 13.0394 0.5869 C 0 0 0 0 0 0 -3.8571 3.9417 0.5905 N 0 0 0 0 0 0 2.2915 -3.9422 1.9439 H 0 0 0 0 0 0 1.7066 -4.4694 0.3668 H 0 0 0 0 0 0 3.4324 -4.5110 0.7258 H 0 0 0 0 0 0 2.8896 -2.5427 -0.7196 H 0 0 0 0 0 0 3.4767 -2.0136 0.8634 H 0 0 0 0 0 0 3.3378 -0.2424 -0.6670 H 0 0 0 0 0 0 2.9877 2.0897 -1.3144 H 0 0 0 0 0 0 -0.6845 -0.4161 0.8875 H 0 0 0 0 0 0 -2.1104 1.5727 0.7552 H 0 0 0 0 0 0 -3.8368 9.2849 -1.4682 H 0 0 0 0 0 0 -2.9522 11.4571 -0.7734 H 0 0 0 0 0 0 -0.3529 9.4972 2.0680 H 0 0 0 0 0 0 -1.2503 7.3074 1.3729 H 0 0 0 0 0 0 -2.5178 13.1982 0.7574 H 0 0 0 0 0 0 -0.9177 13.8700 1.0479 H 0 0 0 0 0 0 -1.2479 13.0701 -0.4842 H 0 0 0 0 0 0 -4.6791 4.5164 0.4411 H 0 0 0 0 0 0 -4.0586 2.9571 0.6860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00917119 > 27.769 > 9.06794e-05 > 1 > ZINC00917119-108 $$$$ ZINC00917615 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -10.3606 0.9228 4.2110 C 0 0 0 0 0 0 -10.4073 0.5047 5.6209 N 0 0 0 0 0 0 -11.6601 0.8005 6.3485 C 0 0 0 0 0 0 -12.7897 -0.1793 5.9639 C 0 0 0 0 0 0 -14.0665 0.1039 6.7729 C 0 0 0 0 0 0 -14.5166 1.5662 6.6179 C 0 0 0 0 0 0 -13.3913 2.5407 7.0044 C 0 0 0 0 0 0 -12.1173 2.2696 6.1874 C 0 0 0 0 0 0 -9.4141 -0.2212 6.1999 C 0 0 0 0 0 0 -9.5561 -0.7907 7.2830 O 0 0 0 0 0 0 -8.1017 -0.3107 5.5152 C 0 0 0 0 0 0 -7.2227 0.6441 5.0394 C 0 0 0 0 0 0 -6.0537 0.0383 4.4292 C 0 0 0 0 0 0 -4.9113 0.5628 3.7868 C 0 0 0 0 0 0 -3.9113 -0.2902 3.2818 C 0 0 0 0 0 0 -2.7773 0.2501 2.6412 C 0 0 0 0 0 0 -1.7695 -0.5894 2.1316 C 0 0 0 0 0 0 -1.9154 -1.9899 2.2740 C 0 0 0 0 0 0 -3.0500 -2.5244 2.9142 C 0 0 0 0 0 0 -4.0634 -1.6919 3.4273 C 0 0 0 0 0 0 -5.1343 -2.2448 4.0338 N 0 0 0 0 0 0 -6.0810 -1.3852 4.5100 C 0 0 0 0 0 0 -7.5241 -1.9458 5.3315 S 0 0 0 0 0 0 -0.6978 0.0232 1.5217 O 0 0 0 0 0 0 0.3357 -0.7999 1.0006 C 0 0 0 0 0 0 -7.3595 2.0463 5.0986 N 0 0 0 0 0 0 -9.7893 0.2323 3.5893 H 0 0 0 0 0 0 -11.3539 0.9680 3.7669 H 0 0 0 0 0 0 -9.9151 1.9131 4.1204 H 0 0 0 0 0 0 -11.4832 0.6725 7.4189 H 0 0 0 0 0 0 -13.0165 -0.1094 4.9001 H 0 0 0 0 0 0 -12.4666 -1.2059 6.1433 H 0 0 0 0 0 0 -13.8850 -0.1132 7.8266 H 0 0 0 0 0 0 -14.8645 -0.5680 6.4549 H 0 0 0 0 0 0 -15.3964 1.7509 7.2356 H 0 0 0 0 0 0 -14.8215 1.7482 5.5864 H 0 0 0 0 0 0 -13.1725 2.4435 8.0688 H 0 0 0 0 0 0 -13.7205 3.5690 6.8510 H 0 0 0 0 0 0 -11.3241 2.9444 6.5113 H 0 0 0 0 0 0 -12.3202 2.5079 5.1435 H 0 0 0 0 0 0 -4.8114 1.6325 3.6829 H 0 0 0 0 0 0 -2.6696 1.3195 2.5344 H 0 0 0 0 0 0 -1.1736 -2.6790 1.9022 H 0 0 0 0 0 0 -3.1489 -3.5950 3.0165 H 0 0 0 0 0 0 0.8078 -1.3924 1.7855 H 0 0 0 0 0 0 1.1062 -0.1710 0.5547 H 0 0 0 0 0 0 -0.0388 -1.4646 0.2209 H 0 0 0 0 0 0 -6.5542 2.6395 4.9604 H 0 0 0 0 0 0 -8.0612 2.4391 5.7128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00917615 > 36.2128 > 7.71098e-05 > 1 > ZINC00917615-109 $$$$ ZINC00928592 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.9629 -0.2947 2.1359 C 0 0 0 0 0 0 1.0289 0.2852 0.7552 C 0 0 0 0 0 0 1.4260 -0.3040 -0.4216 C 0 0 0 0 0 0 1.2307 0.6641 -1.4158 N 0 0 0 0 0 0 1.4210 0.6644 -2.7739 C 0 0 0 0 0 0 1.1522 1.7955 -3.5104 C 0 0 0 0 0 0 0.6810 2.9664 -2.8759 C 0 0 0 0 0 0 0.4868 2.9813 -1.5158 C 0 0 0 0 0 0 0.7553 1.8231 -0.7447 C 0 0 0 0 0 0 0.6464 1.5993 0.5604 N 0 0 0 0 0 0 1.9092 -1.6608 -0.7369 C 0 0 0 0 0 0 1.7100 -2.1983 -1.8225 O 0 0 0 0 0 0 2.6446 -2.2533 0.2129 N 0 0 0 0 0 0 3.2005 -3.5980 0.0977 C 0 0 0 0 0 0 3.5386 -4.1723 1.4823 C 0 0 0 0 0 0 4.1622 -5.5768 1.3631 C 0 0 0 0 0 0 5.0684 -5.0207 -0.8670 C 0 0 0 0 0 0 4.4681 -3.6074 -0.7776 C 0 0 0 0 0 0 6.0510 -6.8892 0.4112 C 0 0 0 0 0 0 6.7064 -7.2330 1.7347 C 0 0 0 0 0 0 7.9259 -6.6204 2.0987 C 0 0 0 0 0 0 8.5259 -6.9236 3.3360 C 0 0 0 0 0 0 7.9135 -7.8403 4.2111 C 0 0 0 0 0 0 6.7032 -8.4602 3.8478 C 0 0 0 0 0 0 6.1005 -8.1600 2.6113 C 0 0 0 0 0 0 0.5829 -1.3162 2.1228 H 0 0 0 0 0 0 1.9430 -0.2985 2.6115 H 0 0 0 0 0 0 0.2960 0.2857 2.7752 H 0 0 0 0 0 0 1.7759 -0.2510 -3.2317 H 0 0 0 0 0 0 1.2988 1.7850 -4.5878 H 0 0 0 0 0 0 0.4670 3.8580 -3.4602 H 0 0 0 0 0 0 0.1230 3.8664 -1.0065 H 0 0 0 0 0 0 2.7900 -1.7247 1.0596 H 0 0 0 0 0 0 2.4440 -4.2382 -0.3647 H 0 0 0 0 0 0 4.2233 -3.5068 2.0116 H 0 0 0 0 0 0 2.6347 -4.2265 2.0926 H 0 0 0 0 0 0 3.4226 -6.2779 0.9710 H 0 0 0 0 0 0 4.4221 -5.9261 2.3634 H 0 0 0 0 0 0 4.3769 -5.6827 -1.3926 H 0 0 0 0 0 0 5.9803 -4.9827 -1.4657 H 0 0 0 0 0 0 4.2304 -3.2555 -1.7838 H 0 0 0 0 0 0 5.2063 -2.9078 -0.3816 H 0 0 0 0 0 0 5.3512 -7.6729 0.1138 H 0 0 0 0 0 0 6.8330 -6.8696 -0.3505 H 0 0 0 0 0 0 8.4231 -5.9241 1.4378 H 0 0 0 0 0 0 9.4630 -6.4614 3.6160 H 0 0 0 0 0 0 8.3788 -8.0771 5.1585 H 0 0 0 0 0 0 6.2438 -9.1730 4.5194 H 0 0 0 0 0 0 5.1756 -8.6551 2.3489 H 0 0 0 0 0 0 5.3658 -5.5731 0.4823 N 0 3 0 0 0 0 6.0379 -4.9533 0.9141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 50 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00928592 > 27.728 > 5.79912e-05 > 1 > ZINC00928592-110 $$$$ ZINC00928626 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.2874 0.5735 0.0613 C 0 0 0 0 0 0 -1.0784 1.4859 0.0471 C 0 0 0 0 0 0 -1.2181 2.9000 0.0686 C 0 0 0 0 0 0 -0.1345 3.7472 0.0584 C 0 0 0 0 0 0 1.1175 3.2226 0.0277 N 0 0 0 0 0 0 2.3613 3.8231 0.0113 C 0 0 0 0 0 0 3.2790 2.8132 -0.0169 C 0 0 0 0 0 0 2.6533 1.5664 -0.0216 N 0 0 0 0 0 0 1.3458 1.8270 0.0064 C 0 0 0 0 0 0 0.2079 0.9823 0.0177 C 0 0 0 0 0 0 4.7559 2.9804 -0.0409 C 0 0 0 0 0 0 5.3341 4.0647 -0.0503 O 0 0 0 0 0 0 5.3875 1.8050 -0.0553 N 0 0 0 0 0 0 6.8293 1.6132 -0.0419 C 0 0 0 0 0 0 7.4314 1.8521 -1.4388 C 0 0 0 0 0 0 8.9464 1.5869 -1.4488 C 0 0 0 0 0 0 8.7019 -0.0434 0.3894 C 0 0 0 0 0 0 7.1807 0.1935 0.4298 C 0 0 0 0 0 0 10.7050 -0.1267 -1.0530 C 0 0 0 0 0 0 11.1432 -0.2740 -2.4971 C 0 0 0 0 0 0 10.8315 -1.4510 -3.2130 C 0 0 0 0 0 0 11.2210 -1.5816 -4.5598 C 0 0 0 0 0 0 11.9247 -0.5410 -5.1946 C 0 0 0 0 0 0 12.2454 0.6296 -4.4820 C 0 0 0 0 0 0 11.8582 0.7637 -3.1349 C 0 0 0 0 0 0 -2.5381 0.2940 1.0850 H 0 0 0 0 0 0 -3.1538 1.0675 -0.3798 H 0 0 0 0 0 0 -2.0967 -0.3373 -0.5072 H 0 0 0 0 0 0 -2.2145 3.3348 0.0953 H 0 0 0 0 0 0 -0.2200 4.8276 0.0745 H 0 0 0 0 0 0 2.4788 4.8955 0.0230 H 0 0 0 0 0 0 0.3795 -0.0869 0.0035 H 0 0 0 0 0 0 4.7308 1.0305 -0.0319 H 0 0 0 0 0 0 7.2595 2.3326 0.6601 H 0 0 0 0 0 0 6.9360 1.2178 -2.1763 H 0 0 0 0 0 0 7.2444 2.8809 -1.7544 H 0 0 0 0 0 0 9.4552 2.3245 -0.8250 H 0 0 0 0 0 0 9.3155 1.7304 -2.4653 H 0 0 0 0 0 0 9.1962 0.6023 1.1183 H 0 0 0 0 0 0 8.9097 -1.0716 0.6912 H 0 0 0 0 0 0 6.8131 0.0395 1.4465 H 0 0 0 0 0 0 6.6723 -0.5465 -0.1915 H 0 0 0 0 0 0 11.3096 0.6258 -0.5426 H 0 0 0 0 0 0 10.9035 -1.0747 -0.5491 H 0 0 0 0 0 0 10.3036 -2.2695 -2.7438 H 0 0 0 0 0 0 10.9888 -2.4835 -5.1101 H 0 0 0 0 0 0 12.2280 -0.6447 -6.2278 H 0 0 0 0 0 0 12.7956 1.4215 -4.9721 H 0 0 0 0 0 0 12.1221 1.6684 -2.6047 H 0 0 0 0 0 0 9.2616 0.2126 -0.9660 N 0 3 0 0 0 0 8.8040 -0.4251 -1.6035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 50 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00928626 > 21.1125 > 0.000117883 > 1 > ZINC00928626-111 $$$$ ZINC00938539 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.6609 4.2860 0.1615 C 0 0 0 0 0 0 1.3335 3.5847 0.3929 C 0 0 0 0 0 0 1.3460 2.2140 0.7238 C 0 0 0 0 0 0 0.1429 1.5207 0.9367 C 0 0 0 0 0 0 -1.0841 2.1922 0.8101 C 0 0 0 0 0 0 -1.1168 3.5643 0.4754 C 0 0 0 0 0 0 0.0992 4.2762 0.2799 C 0 0 0 0 0 0 0.0799 5.7645 -0.0540 C 0 0 0 0 0 0 -2.3865 4.1969 0.3365 N 0 0 0 0 0 0 -2.9325 4.5389 -0.8440 C 0 0 0 0 0 0 -2.4148 4.3533 -1.9481 O 0 0 0 0 0 0 -4.2290 5.1435 -0.5515 C 0 0 0 0 0 0 -4.3668 5.0883 0.7870 C 0 0 0 0 0 0 -3.1938 4.4838 1.3683 C 0 0 0 0 0 0 -2.9680 4.2692 2.5609 O 0 0 0 0 0 0 -5.6923 5.6284 1.7605 Cl 0 0 0 0 0 0 -5.1065 5.6412 -1.5446 N 0 0 0 0 0 0 -4.7355 5.8427 -2.9534 C 0 0 0 0 0 0 -4.9598 4.5794 -3.8048 C 0 0 0 0 0 0 -6.3346 4.4321 -4.1050 O 0 0 0 0 0 0 -6.4789 6.0828 -1.2758 C 0 0 0 0 0 0 -6.6235 7.5024 -0.7360 C 0 0 0 0 0 0 -5.5553 8.4287 -0.7709 C 0 0 0 0 0 0 -5.7253 9.7307 -0.2614 C 0 0 0 0 0 0 -6.9637 10.1185 0.2838 C 0 0 0 0 0 0 -8.0329 9.2037 0.3176 C 0 0 0 0 0 0 -7.8627 7.9018 -0.1921 C 0 0 0 0 0 0 2.6495 4.8313 -0.7825 H 0 0 0 0 0 0 2.8663 4.9872 0.9705 H 0 0 0 0 0 0 3.4852 3.5737 0.1194 H 0 0 0 0 0 0 2.2824 1.6835 0.8178 H 0 0 0 0 0 0 0.1612 0.4718 1.1934 H 0 0 0 0 0 0 -2.0015 1.6451 0.9717 H 0 0 0 0 0 0 0.0080 5.9018 -1.1331 H 0 0 0 0 0 0 -0.7627 6.2709 0.4149 H 0 0 0 0 0 0 0.9735 6.2774 0.2981 H 0 0 0 0 0 0 -5.2840 6.6808 -3.3886 H 0 0 0 0 0 0 -3.6949 6.1593 -3.0223 H 0 0 0 0 0 0 -4.4129 4.6716 -4.7441 H 0 0 0 0 0 0 -4.5840 3.6851 -3.3067 H 0 0 0 0 0 0 -6.4482 3.6470 -4.6206 H 0 0 0 0 0 0 -7.0880 6.0245 -2.1793 H 0 0 0 0 0 0 -6.9589 5.3798 -0.5953 H 0 0 0 0 0 0 -4.5981 8.1507 -1.1855 H 0 0 0 0 0 0 -4.9047 10.4328 -0.2888 H 0 0 0 0 0 0 -7.0938 11.1170 0.6755 H 0 0 0 0 0 0 -8.9841 9.5000 0.7356 H 0 0 0 0 0 0 -8.6889 7.2062 -0.1601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00938539 > 55.3692 > 7.00826e-05 > 1 > ZINC00938539-112 $$$$ ZINC00941143 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.2463 12.9572 2.1686 C 0 0 0 0 0 0 -6.0617 11.4310 2.2680 C 0 0 0 0 0 0 -7.8419 10.8405 0.5878 C 0 0 0 0 0 0 -8.8671 10.3769 1.6361 C 0 0 0 0 0 0 -5.4609 10.8512 -0.0880 C 0 0 0 0 0 0 -4.1044 10.2296 0.2290 C 0 0 0 0 0 0 -2.9738 11.0388 0.4910 C 0 0 0 0 0 0 -1.7240 10.4441 0.7577 C 0 0 0 0 0 0 -1.5990 9.0419 0.7764 C 0 0 0 0 0 0 -2.7277 8.2362 0.5352 C 0 0 0 0 0 0 -3.9757 8.8220 0.2617 C 0 0 0 0 0 0 -5.0900 8.0391 0.0606 O 0 0 0 0 0 0 -5.0796 6.6643 0.1158 C 0 0 0 0 0 0 -6.1380 6.0543 -0.0073 O 0 0 0 0 0 0 -3.7552 6.0026 0.3444 C 0 0 0 0 0 0 -2.6753 6.7812 0.5693 C 0 0 0 0 0 0 -3.6164 4.5480 0.5002 C 0 0 0 0 0 0 -2.9981 4.0684 1.5822 N 0 0 0 0 0 0 -3.0437 2.7044 1.3708 C 0 0 0 0 0 0 -2.5711 1.6416 2.1682 C 0 0 0 0 0 0 -2.7262 0.3053 1.7416 C 0 0 0 0 0 0 -3.3542 0.0169 0.5117 C 0 0 0 0 0 0 -3.8315 1.0644 -0.3017 C 0 0 0 0 0 0 -3.6747 2.3944 0.1311 C 0 0 0 0 0 0 -4.0130 3.6278 -0.4162 N 0 0 0 0 0 0 -4.6499 3.8441 -1.7048 C 0 0 0 0 0 0 -3.0942 12.3972 0.5060 O 0 0 0 0 0 0 -5.6448 13.3973 1.3729 H 0 0 0 0 0 0 -7.2862 13.2426 2.0089 H 0 0 0 0 0 0 -5.9312 13.4342 3.0979 H 0 0 0 0 0 0 -6.6480 11.0537 3.1065 H 0 0 0 0 0 0 -5.0269 11.2158 2.5376 H 0 0 0 0 0 0 -8.0381 11.8733 0.2953 H 0 0 0 0 0 0 -8.0004 10.2410 -0.3108 H 0 0 0 0 0 0 -8.6879 9.3487 1.9540 H 0 0 0 0 0 0 -8.8735 11.0128 2.5220 H 0 0 0 0 0 0 -9.8759 10.4119 1.2213 H 0 0 0 0 0 0 -5.3703 11.9019 -0.3639 H 0 0 0 0 0 0 -5.8338 10.3542 -0.9852 H 0 0 0 0 0 0 -0.8508 11.0501 0.9573 H 0 0 0 0 0 0 -0.6391 8.5902 0.9872 H 0 0 0 0 0 0 -1.7245 6.3197 0.7998 H 0 0 0 0 0 0 -2.0896 1.8618 3.1085 H 0 0 0 0 0 0 -2.3611 -0.5037 2.3606 H 0 0 0 0 0 0 -3.4678 -1.0118 0.1941 H 0 0 0 0 0 0 -4.3123 0.8472 -1.2432 H 0 0 0 0 0 0 -4.3152 4.7826 -2.1461 H 0 0 0 0 0 0 -4.3927 3.0351 -2.3891 H 0 0 0 0 0 0 -5.7331 3.8670 -1.5802 H 0 0 0 0 0 0 -2.2672 12.8582 0.5866 H 0 0 0 0 0 0 -6.4284 10.6794 1.0298 N 0 3 0 0 0 0 -6.3412 9.7002 1.2698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 51 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 51 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 42 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00941143 > 46.2907 > 3.46119e-05 > 1 > ZINC00941143-113 $$$$ ZINC00941923 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.2298 -2.2282 4.8396 C 0 0 0 0 0 0 -7.0487 -2.4989 3.9004 C 0 0 0 0 0 0 -7.0209 -1.5416 2.6992 C 0 0 0 0 0 0 -5.8558 -1.8241 1.7625 C 0 0 0 0 0 0 -4.6832 -1.0503 1.8755 C 0 0 0 0 0 0 -3.5803 -1.2873 1.0276 C 0 0 0 0 0 0 -2.3454 -0.4697 1.1399 C 0 0 0 0 0 0 -2.2264 0.3867 2.0153 O 0 0 0 0 0 0 -1.2770 -0.7470 0.1463 C 0 0 0 0 0 0 -1.4644 -1.7832 -0.7031 C 0 0 0 0 0 0 -2.5825 -2.5799 -0.7681 O 0 0 0 0 0 0 -3.6502 -2.3052 0.0535 C 0 0 0 0 0 0 -4.8261 -3.0789 -0.0736 C 0 0 0 0 0 0 -5.9224 -2.8452 0.7887 C 0 0 0 0 0 0 -7.0337 -3.6321 0.6931 O 0 0 0 0 0 0 -4.8971 -4.1602 -1.1426 C 0 0 0 0 0 0 -4.8928 -6.0905 0.4146 C 0 0 0 0 0 0 -3.9540 -6.3222 -1.8467 C 0 0 0 0 0 0 0.0120 -0.0163 0.1376 C 0 0 0 0 0 0 0.0349 1.4039 0.2247 C 0 0 0 0 0 0 1.2566 2.1140 0.1901 C 0 0 0 0 0 0 2.4411 1.3739 0.0600 C 0 0 0 0 0 0 2.4278 -0.0014 -0.0322 C 0 0 0 0 0 0 1.2302 -0.7324 -0.0000 C 0 0 0 0 0 0 3.6983 -0.4624 -0.1509 O 0 0 0 0 0 0 4.5236 0.6755 -0.1219 C 0 0 0 0 0 0 3.7203 1.8210 0.0026 O 0 0 0 0 0 0 -8.1919 -1.2147 5.2413 H 0 0 0 0 0 0 -9.1849 -2.3485 4.3273 H 0 0 0 0 0 0 -8.2205 -2.9159 5.6861 H 0 0 0 0 0 0 -7.0956 -3.5328 3.5574 H 0 0 0 0 0 0 -6.1177 -2.4043 4.4617 H 0 0 0 0 0 0 -6.9501 -0.5123 3.0554 H 0 0 0 0 0 0 -7.9583 -1.5919 2.1442 H 0 0 0 0 0 0 -4.6252 -0.2673 2.6207 H 0 0 0 0 0 0 -0.7302 -2.0779 -1.4393 H 0 0 0 0 0 0 -7.7371 -3.3357 1.2583 H 0 0 0 0 0 0 -5.9304 -4.3708 -1.4233 H 0 0 0 0 0 0 -4.4262 -3.7675 -2.0454 H 0 0 0 0 0 0 -5.9152 -6.3662 0.1499 H 0 0 0 0 0 0 -4.3610 -6.9992 0.7004 H 0 0 0 0 0 0 -4.9363 -5.4564 1.3011 H 0 0 0 0 0 0 -3.3751 -5.8270 -2.6283 H 0 0 0 0 0 0 -3.3831 -7.1941 -1.5231 H 0 0 0 0 0 0 -4.8875 -6.6750 -2.2891 H 0 0 0 0 0 0 -0.8853 1.9625 0.3230 H 0 0 0 0 0 0 1.2827 3.1916 0.2617 H 0 0 0 0 0 0 1.2603 -1.8091 -0.0676 H 0 0 0 0 0 0 5.2051 0.6140 0.7278 H 0 0 0 0 0 0 5.1040 0.7341 -1.0437 H 0 0 0 0 0 0 -4.2117 -5.4045 -0.7121 N 0 3 0 0 0 0 -3.3087 -5.1053 -0.3683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 51 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 51 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00941923 > 39.6638 > 9.52128e-05 > 1 > ZINC00941923-114 $$$$ ZINC00947946 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.8996 -1.5144 -1.0746 C 0 0 0 0 0 0 4.9920 -0.4733 -0.4174 C 0 0 0 0 0 0 3.6463 -0.7770 -0.7552 O 0 0 0 0 0 0 2.6447 0.0087 -0.2299 C 0 0 0 0 0 0 1.3199 -0.3796 -0.5114 C 0 0 0 0 0 0 0.2302 0.3628 -0.0185 C 0 0 0 0 0 0 0.4553 1.5199 0.7510 C 0 0 0 0 0 0 1.7761 1.9074 1.0553 C 0 0 0 0 0 0 2.8657 1.1612 0.5648 C 0 0 0 0 0 0 -0.6102 2.2352 1.2323 O 0 0 0 0 0 0 -0.8174 3.5354 0.8265 C 0 0 0 0 0 0 -0.6492 4.0044 -0.4402 C 0 0 0 0 0 0 -0.8917 5.3126 -0.7950 O 0 0 0 0 0 0 -1.3266 6.2230 0.1397 C 0 0 0 0 0 0 -1.5561 5.8428 1.4795 C 0 0 0 0 0 0 -1.3097 4.4383 1.8846 C 0 0 0 0 0 0 -1.5019 4.0561 3.0386 O 0 0 0 0 0 0 -2.0093 6.7964 2.4169 C 0 0 0 0 0 0 -2.2417 8.1261 2.0211 C 0 0 0 0 0 0 -2.0178 8.5091 0.6854 C 0 0 0 0 0 0 -1.5517 7.5629 -0.2580 C 0 0 0 0 0 0 -1.2894 7.9981 -1.6947 C 0 0 0 0 0 0 -2.1670 9.4662 -3.4768 C 0 0 0 0 0 0 -3.6172 7.7230 -2.5053 C 0 0 0 0 0 0 -2.2807 9.7926 0.2928 O 0 0 0 0 0 0 -0.2301 3.2024 -1.6591 C 0 0 0 0 0 0 6.9473 -1.3227 -0.8429 H 0 0 0 0 0 0 5.6575 -2.5184 -0.7251 H 0 0 0 0 0 0 5.7876 -1.5018 -2.1589 H 0 0 0 0 0 0 5.2588 0.5227 -0.7740 H 0 0 0 0 0 0 5.1290 -0.4987 0.6649 H 0 0 0 0 0 0 1.1416 -1.2637 -1.1063 H 0 0 0 0 0 0 -0.7790 0.0444 -0.2342 H 0 0 0 0 0 0 1.9569 2.7759 1.6709 H 0 0 0 0 0 0 3.8621 1.4901 0.8166 H 0 0 0 0 0 0 -2.1832 6.5058 3.4451 H 0 0 0 0 0 0 -2.5985 8.8349 2.7560 H 0 0 0 0 0 0 -0.4568 8.7031 -1.6636 H 0 0 0 0 0 0 -0.9684 7.1686 -2.3260 H 0 0 0 0 0 0 -1.8063 8.8415 -4.2959 H 0 0 0 0 0 0 -3.0488 10.0064 -3.8252 H 0 0 0 0 0 0 -1.3995 10.2089 -3.2524 H 0 0 0 0 0 0 -3.9040 7.2135 -1.5841 H 0 0 0 0 0 0 -4.4967 8.2614 -2.8618 H 0 0 0 0 0 0 -3.3632 6.9622 -3.2453 H 0 0 0 0 0 0 -2.4253 10.3734 1.0343 H 0 0 0 0 0 0 -0.8276 2.2949 -1.7461 H 0 0 0 0 0 0 -0.3697 3.7774 -2.5744 H 0 0 0 0 0 0 0.8229 2.9253 -1.5993 H 0 0 0 0 0 0 -2.4838 8.6530 -2.2801 N 0 3 0 0 0 0 -2.7622 9.2996 -1.5436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 2 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 50 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 50 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 50 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00947946 > 28.7621 > 6.1998e-05 > 1 > ZINC00947946-115 $$$$ ZINC00950058 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.8863 -3.2791 0.1028 C 0 0 0 0 0 0 -0.7954 -2.2457 0.2264 C 0 0 0 0 0 0 0.5270 -2.5986 0.3278 C 0 0 0 0 0 0 1.5444 -1.2126 0.5246 S 0 0 0 0 0 0 0.1920 -0.1238 0.4308 C 0 0 0 0 0 0 -1.0023 -0.8175 0.2753 C 0 0 0 0 0 0 -2.3951 -0.2097 0.1915 C 0 0 1 0 0 0 -3.1292 -1.0146 0.1844 H 0 0 0 0 0 0 -2.7657 0.5828 1.4494 C 0 0 0 0 0 0 -3.2630 -0.0975 2.5814 C 0 0 0 0 0 0 -3.5937 0.6372 3.7316 C 0 0 0 0 0 0 -3.4114 2.0299 3.7222 C 0 0 0 0 0 0 -2.9344 2.6876 2.6483 N 0 0 0 0 0 0 -2.6090 1.9809 1.5554 C 0 0 0 0 0 0 -2.4052 -0.3437 -2.3202 C 0 0 0 0 0 0 -3.1596 0.3760 -3.4339 C 0 0 0 0 0 0 -4.4053 0.8973 -2.7224 C 0 0 0 0 0 0 -3.9516 1.1529 -1.2775 C 0 0 0 0 0 0 0.4697 1.1973 0.5639 N 0 0 0 0 0 0 0.2718 2.1615 -0.3422 C 0 0 0 0 0 0 -0.5350 2.0566 -1.2697 O 0 0 0 0 0 0 0.9962 3.4191 -0.0895 C 0 0 0 0 0 0 0.9771 4.6121 -0.7590 C 0 0 0 0 0 0 1.8706 5.4787 -0.0691 C 0 0 0 0 0 0 2.3719 4.7521 0.9731 C 0 0 0 0 0 0 1.8493 3.4942 0.9750 O 0 0 0 0 0 0 1.1343 -3.9656 0.3110 C 0 0 0 0 0 0 -2.4103 -3.2059 -0.8489 H 0 0 0 0 0 0 -1.5022 -4.2976 0.1645 H 0 0 0 0 0 0 -2.6193 -3.1848 0.9044 H 0 0 0 0 0 0 -3.3893 -1.1708 2.5756 H 0 0 0 0 0 0 -3.9762 0.1474 4.6167 H 0 0 0 0 0 0 -3.6553 2.6263 4.5891 H 0 0 0 0 0 0 -2.2431 2.5662 0.7274 H 0 0 0 0 0 0 -1.3414 -0.4498 -2.5415 H 0 0 0 0 0 0 -2.8241 -1.3418 -2.1882 H 0 0 0 0 0 0 -3.3920 -0.2728 -4.2803 H 0 0 0 0 0 0 -2.5648 1.2113 -3.8096 H 0 0 0 0 0 0 -5.1853 0.1337 -2.7371 H 0 0 0 0 0 0 -4.8159 1.7894 -3.1990 H 0 0 0 0 0 0 -4.7006 0.7830 -0.5747 H 0 0 0 0 0 0 -3.8300 2.2219 -1.0953 H 0 0 0 0 0 0 1.1901 1.4412 1.2343 H 0 0 0 0 0 0 0.3912 4.8314 -1.6400 H 0 0 0 0 0 0 2.1176 6.5048 -0.3047 H 0 0 0 0 0 0 3.0747 4.9676 1.7668 H 0 0 0 0 0 0 0.8750 -4.4996 -0.6034 H 0 0 0 0 0 0 2.2227 -3.9167 0.3648 H 0 0 0 0 0 0 0.7905 -4.5565 1.1604 H 0 0 0 0 0 0 -2.6386 0.4768 -1.1100 N 0 3 0 0 0 0 -1.9168 1.2009 -1.1811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 50 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00950058 > 7_R_50_6_9_8 > 15.4303 > 8.65711e-05 > 1 > 7_R_50_6_9_8 > 7_R_50_6_9_8 > ZINC00950058-116 $$$$ ZINC00950059 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.5836 -6.4366 -0.6128 C 0 0 0 0 0 0 -3.3892 -5.0458 -0.0643 C 0 0 0 0 0 0 -4.4496 -4.2698 0.3321 C 0 0 0 0 0 0 -3.9243 -2.7535 0.9799 S 0 0 0 0 0 0 -2.2528 -3.1309 0.6848 C 0 0 0 0 0 0 -2.1139 -4.3957 0.1256 C 0 0 0 0 0 0 -0.8057 -5.0837 -0.2374 C 0 0 2 0 0 0 -1.0213 -6.1051 -0.5489 H 0 0 0 0 0 0 0.1097 -5.2801 0.9756 C 0 0 0 0 0 0 -0.0928 -6.3840 1.8311 C 0 0 0 0 0 0 0.7475 -6.5516 2.9438 C 0 0 0 0 0 0 1.7617 -5.6079 3.1756 C 0 0 0 0 0 0 1.9606 -4.5495 2.3671 N 0 0 0 0 0 0 1.1487 -4.3868 1.3117 C 0 0 0 0 0 0 1.1435 -5.0548 -1.8612 C 0 0 0 0 0 0 1.1387 -5.1232 -3.3956 C 0 0 0 0 0 0 -0.0496 -4.2637 -3.8188 C 0 0 0 0 0 0 -1.0235 -4.4300 -2.6564 C 0 0 0 0 0 0 -1.3460 -2.1976 1.0679 N 0 0 0 0 0 0 -0.4940 -1.5270 0.2841 C 0 0 0 0 0 0 -0.1450 -1.9302 -0.8284 O 0 0 0 0 0 0 0.1035 -0.3245 0.8903 C 0 0 0 0 0 0 1.0452 0.5446 0.4114 C 0 0 0 0 0 0 1.2479 1.5223 1.4254 C 0 0 0 0 0 0 0.4145 1.1800 2.4518 C 0 0 0 0 0 0 -0.2906 0.0565 2.1418 O 0 0 0 0 0 0 -5.9105 -4.5886 0.2869 C 0 0 0 0 0 0 -3.2593 -6.5144 -1.6494 H 0 0 0 0 0 0 -3.0379 -7.1773 -0.0277 H 0 0 0 0 0 0 -4.6282 -6.7481 -0.5935 H 0 0 0 0 0 0 -0.8834 -7.0966 1.6437 H 0 0 0 0 0 0 0.6194 -7.3857 3.6201 H 0 0 0 0 0 0 2.4263 -5.7056 4.0215 H 0 0 0 0 0 0 1.3661 -3.5272 0.6986 H 0 0 0 0 0 0 1.9415 -4.4001 -1.5073 H 0 0 0 0 0 0 1.3199 -6.0458 -1.4389 H 0 0 0 0 0 0 0.9832 -6.1536 -3.7209 H 0 0 0 0 0 0 2.0780 -4.7826 -3.8353 H 0 0 0 0 0 0 -0.4742 -4.5657 -4.7779 H 0 0 0 0 0 0 0.2550 -3.2185 -3.9051 H 0 0 0 0 0 0 -1.5745 -5.3631 -2.7789 H 0 0 0 0 0 0 -1.7473 -3.6144 -2.6020 H 0 0 0 0 0 0 -1.5438 -1.7046 1.9315 H 0 0 0 0 0 0 1.5272 0.4829 -0.5538 H 0 0 0 0 0 0 1.9181 2.3708 1.4076 H 0 0 0 0 0 0 0.2098 1.6069 3.4246 H 0 0 0 0 0 0 -6.5111 -3.7458 0.6316 H 0 0 0 0 0 0 -6.2298 -4.8251 -0.7284 H 0 0 0 0 0 0 -6.1445 -5.4409 0.9255 H 0 0 0 0 0 0 -0.1687 -4.4915 -1.4490 N 0 3 0 0 0 0 -0.0147 -3.5031 -1.2264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 50 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00950059 > 7_S_50_6_9_8 > 15.4303 > 7.19646e-05 > 1 > 7_S_50_6_9_8 > 7_S_50_6_9_8 > ZINC00950059-117 $$$$ ZINC00950062 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.9662 3.3266 -0.7935 C 0 0 0 0 0 0 4.3530 4.1467 0.3127 C 0 0 0 0 0 0 4.3235 5.5179 0.2663 C 0 0 0 0 0 0 3.6029 6.1885 1.6892 S 0 0 0 0 0 0 3.2914 4.6129 2.3557 C 0 0 0 0 0 0 3.7630 3.6098 1.5165 C 0 0 0 0 0 0 3.7198 2.1084 1.7762 C 0 0 1 0 0 0 4.2625 1.6069 0.9760 H 0 0 0 0 0 0 4.5275 1.7210 3.0211 C 0 0 0 0 0 0 5.9114 1.4675 2.9065 C 0 0 0 0 0 0 6.6437 1.1265 4.0553 C 0 0 0 0 0 0 5.9758 1.0567 5.2889 C 0 0 0 0 0 0 4.6570 1.2998 5.4094 N 0 0 0 0 0 0 3.9636 1.6386 4.3119 C 0 0 0 0 0 0 1.6755 1.8499 0.3561 C 0 0 0 0 0 0 0.2117 1.3747 0.3389 C 0 0 0 0 0 0 0.1093 -0.1265 0.6291 C 0 0 0 0 0 0 0.8238 -0.4501 1.9457 C 0 0 0 0 0 0 2.2784 0.0506 1.9263 C 0 0 0 0 0 0 2.6942 4.5839 3.5733 N 0 0 0 0 0 0 1.5118 4.0398 3.8826 C 0 0 0 0 0 0 0.9833 3.1525 3.2085 O 0 0 0 0 0 0 0.9332 4.4813 5.1634 C 0 0 0 0 0 0 -0.2035 4.0864 5.8143 C 0 0 0 0 0 0 -0.2675 4.8461 7.0160 C 0 0 0 0 0 0 0.8357 5.6513 7.0127 C 0 0 0 0 0 0 1.5783 5.4417 5.8902 O 0 0 0 0 0 0 4.8335 6.4291 -0.8048 C 0 0 0 0 0 0 4.2483 2.6327 -1.2292 H 0 0 0 0 0 0 5.3337 3.9430 -1.6143 H 0 0 0 0 0 0 5.8214 2.7525 -0.4356 H 0 0 0 0 0 0 6.4142 1.5353 1.9524 H 0 0 0 0 0 0 7.7053 0.9273 4.0028 H 0 0 0 0 0 0 6.5073 0.7972 6.1927 H 0 0 0 0 0 0 2.9100 1.7982 4.4708 H 0 0 0 0 0 0 2.2222 1.3997 -0.4739 H 0 0 0 0 0 0 1.6730 2.9270 0.1842 H 0 0 0 0 0 0 -0.2412 1.5961 -0.6293 H 0 0 0 0 0 0 -0.3690 1.9329 1.0761 H 0 0 0 0 0 0 -0.9381 -0.4292 0.6839 H 0 0 0 0 0 0 0.5513 -0.6984 -0.1888 H 0 0 0 0 0 0 0.2846 0.0040 2.7797 H 0 0 0 0 0 0 0.8017 -1.5271 2.1226 H 0 0 0 0 0 0 2.7276 -0.2008 2.8858 H 0 0 0 0 0 0 2.8494 -0.4925 1.1712 H 0 0 0 0 0 0 2.9628 5.3140 4.2235 H 0 0 0 0 0 0 -0.9038 3.3415 5.4645 H 0 0 0 0 0 0 -1.0250 4.8101 7.7869 H 0 0 0 0 0 0 1.2227 6.3944 7.6972 H 0 0 0 0 0 0 4.3348 6.2359 -1.7549 H 0 0 0 0 0 0 4.6611 7.4757 -0.5505 H 0 0 0 0 0 0 5.9064 6.3000 -0.9501 H 0 0 0 0 0 0 2.3496 1.5160 1.6469 N 0 3 0 0 0 0 1.7812 1.9998 2.3476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 53 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00950062 > 7_R_53_6_9_8 > 7.14431 > 7.98335e-05 > 1 > 7_R_53_6_9_8 > 7_R_53_6_9_8 > ZINC00950062-118 $$$$ ZINC00950063 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.7334 -0.9318 4.4697 C 0 0 0 0 0 0 -0.8446 0.5450 4.7510 C 0 0 0 0 0 0 -1.4351 1.0218 5.8943 C 0 0 0 0 0 0 -1.3778 2.7495 5.9686 S 0 0 0 0 0 0 -0.5849 2.8568 4.4246 C 0 0 0 0 0 0 -0.3453 1.5944 3.8937 C 0 0 0 0 0 0 0.3700 1.2760 2.5859 C 0 0 2 0 0 0 0.4844 0.1953 2.5126 H 0 0 0 0 0 0 1.8235 1.7653 2.5965 C 0 0 0 0 0 0 2.8364 0.9389 3.1292 C 0 0 0 0 0 0 4.1619 1.4025 3.1459 C 0 0 0 0 0 0 4.4386 2.6826 2.6385 C 0 0 0 0 0 0 3.4795 3.4799 2.1314 N 0 0 0 0 0 0 2.2124 3.0389 2.1296 C 0 0 0 0 0 0 -1.8057 0.9826 1.3849 C 0 0 0 0 0 0 -2.6639 1.4736 0.2054 C 0 0 0 0 0 0 -1.9726 1.2073 -1.1361 C 0 0 0 0 0 0 -0.5685 1.8211 -1.1268 C 0 0 0 0 0 0 0.2517 1.3140 0.0721 C 0 0 0 0 0 0 -0.2836 4.1060 3.9905 N 0 0 0 0 0 0 -0.7242 4.7052 2.8784 C 0 0 0 0 0 0 -1.1418 4.0819 1.8995 O 0 0 0 0 0 0 -0.5590 6.1687 2.8459 C 0 0 0 0 0 0 -0.8264 7.0769 1.8584 C 0 0 0 0 0 0 -0.4690 8.3542 2.3743 C 0 0 0 0 0 0 -0.0086 8.1342 3.6413 C 0 0 0 0 0 0 -0.0569 6.8071 3.9447 O 0 0 0 0 0 0 -2.0614 0.2533 7.0144 C 0 0 0 0 0 0 0.3084 -1.2488 4.4149 H 0 0 0 0 0 0 -1.1975 -1.5398 5.2467 H 0 0 0 0 0 0 -1.2220 -1.2042 3.5350 H 0 0 0 0 0 0 2.6071 -0.0398 3.5259 H 0 0 0 0 0 0 4.9614 0.7954 3.5479 H 0 0 0 0 0 0 5.4464 3.0712 2.6353 H 0 0 0 0 0 0 1.4964 3.7137 1.6905 H 0 0 0 0 0 0 -2.3342 1.2381 2.3041 H 0 0 0 0 0 0 -1.7264 -0.1053 1.3592 H 0 0 0 0 0 0 -3.6387 0.9827 0.2231 H 0 0 0 0 0 0 -2.8644 2.5418 0.3109 H 0 0 0 0 0 0 -1.9122 0.1333 -1.3210 H 0 0 0 0 0 0 -2.5622 1.6266 -1.9537 H 0 0 0 0 0 0 -0.0545 1.5810 -2.0594 H 0 0 0 0 0 0 -0.6417 2.9101 -1.0941 H 0 0 0 0 0 0 0.4289 0.2414 -0.0246 H 0 0 0 0 0 0 1.2306 1.7888 0.0277 H 0 0 0 0 0 0 -0.0018 4.7731 4.7001 H 0 0 0 0 0 0 -1.2322 6.8471 0.8837 H 0 0 0 0 0 0 -0.5399 9.3145 1.8824 H 0 0 0 0 0 0 0.3719 8.7787 4.4224 H 0 0 0 0 0 0 -2.4487 0.9206 7.7855 H 0 0 0 0 0 0 -2.8939 -0.3532 6.6571 H 0 0 0 0 0 0 -1.3359 -0.4085 7.4885 H 0 0 0 0 0 0 -0.4411 1.5904 1.3659 N 0 3 0 0 0 0 -0.6248 2.5963 1.4181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 53 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00950063 > 7_S_53_6_9_8 > 7.14431 > 5.76379e-05 > 1 > 7_S_53_6_9_8 > 7_S_53_6_9_8 > ZINC00950063-119 $$$$ ZINC00950127 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.9680 6.9751 -1.9520 C 0 0 0 0 0 0 7.6262 6.4876 -1.3987 C 0 0 0 0 0 0 7.0020 7.5458 -0.6919 O 0 0 0 0 0 0 5.8001 7.3442 -0.1136 C 0 0 0 0 0 0 5.2099 6.2614 -0.1689 O 0 0 0 0 0 0 5.2661 8.5619 0.5969 C 0 0 0 0 0 0 6.1072 9.6979 0.7294 C 0 0 0 0 0 0 5.6739 10.8578 1.3948 C 0 0 0 0 0 0 4.3870 10.9031 1.9498 C 0 0 0 0 0 0 3.5335 9.7938 1.8313 C 0 0 0 0 0 0 3.9454 8.6206 1.1483 C 0 0 0 0 0 0 3.0771 7.4917 1.0334 N 0 0 0 0 0 0 1.7449 7.3770 1.1842 C 0 0 0 0 0 0 0.9898 8.3210 1.4180 O 0 0 0 0 0 0 1.1863 6.0183 0.9596 C 0 0 0 0 0 0 -0.0405 5.6062 0.4719 C 0 0 0 0 0 0 -0.1621 4.1508 0.4527 C 0 0 0 0 0 0 -1.1815 3.2450 0.0420 C 0 0 0 0 0 0 -0.9775 1.8534 0.1659 C 0 0 0 0 0 0 0.2385 1.3784 0.6925 C 0 0 0 0 0 0 1.2445 2.1767 1.0992 N 0 0 0 0 0 0 1.0168 3.5180 0.9671 C 0 0 0 0 0 0 2.2199 4.6957 1.4468 S 0 0 0 0 0 0 0.4801 -0.1083 0.8397 C 0 0 0 0 0 0 -2.4918 3.7472 -0.5350 C 0 0 0 0 0 0 -1.0799 6.4498 0.0274 N 0 0 0 0 0 0 9.6301 7.2970 -1.1480 H 0 0 0 0 0 0 9.4719 6.1804 -2.5022 H 0 0 0 0 0 0 8.8293 7.8163 -2.6316 H 0 0 0 0 0 0 7.7802 5.6370 -0.7329 H 0 0 0 0 0 0 6.9813 6.1550 -2.2135 H 0 0 0 0 0 0 7.1096 9.7002 0.3266 H 0 0 0 0 0 0 6.3322 11.7101 1.4850 H 0 0 0 0 0 0 4.0505 11.7881 2.4702 H 0 0 0 0 0 0 2.5582 9.8712 2.2869 H 0 0 0 0 0 0 3.5297 6.6386 0.7268 H 0 0 0 0 0 0 -1.7429 1.1542 -0.1395 H 0 0 0 0 0 0 0.0702 -0.4620 1.7856 H 0 0 0 0 0 0 0.0055 -0.6601 0.0283 H 0 0 0 0 0 0 1.5467 -0.3361 0.8225 H 0 0 0 0 0 0 -2.3041 4.3798 -1.4033 H 0 0 0 0 0 0 -3.1326 2.9250 -0.8537 H 0 0 0 0 0 0 -3.0352 4.3277 0.2107 H 0 0 0 0 0 0 -2.0228 6.0958 -0.0348 H 0 0 0 0 0 0 -1.0125 7.4346 0.2664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00950127 > 59.1316 > 6.47289e-05 > 1 > ZINC00950127-120 $$$$ ZINC00950133 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.8845 8.7355 1.5975 C 0 0 0 0 0 0 -1.4239 9.7686 0.5869 C 0 0 0 0 0 0 -2.0000 11.0573 0.6126 C 0 0 0 0 0 0 -1.5663 12.0254 -0.3128 C 0 0 0 0 0 0 -0.6149 11.8063 -1.2410 N 0 0 0 0 0 0 -0.0772 10.5494 -1.2409 C 0 0 0 0 0 0 -0.4156 9.4615 -0.3701 C 0 0 0 0 0 0 0.3652 8.2670 -0.6776 C 0 0 0 0 0 0 1.2986 8.5108 -1.6663 C 0 0 0 0 0 0 1.1620 10.0921 -2.3901 S 0 0 0 0 0 0 2.3349 7.6422 -2.2735 C 0 0 0 0 0 0 2.0018 6.5321 -2.6945 O 0 0 0 0 0 0 3.6140 8.0972 -2.3749 N 0 0 0 0 0 0 4.5137 7.5497 -3.4064 C 0 0 0 0 0 0 3.9442 7.5388 -4.8207 C 0 0 0 0 0 0 3.9255 6.3452 -5.5727 C 0 0 0 0 0 0 3.4005 6.3400 -6.8796 C 0 0 0 0 0 0 2.8947 7.5279 -7.4417 C 0 0 0 0 0 0 2.9141 8.7222 -6.6962 C 0 0 0 0 0 0 3.4391 8.7284 -5.3896 C 0 0 0 0 0 0 4.2749 9.0974 -1.5052 C 0 0 0 0 0 0 3.7342 9.2955 -0.0930 C 0 0 0 0 0 0 3.3271 10.5772 0.3374 C 0 0 0 0 0 0 2.8011 10.7573 1.6310 C 0 0 0 0 0 0 2.6920 9.6601 2.5062 C 0 0 0 0 0 0 3.1143 8.3836 2.0887 C 0 0 0 0 0 0 3.6388 8.2018 0.7946 C 0 0 0 0 0 0 0.1753 7.0457 0.0048 N 0 0 0 0 0 0 -2.1641 13.4157 -0.3024 C 0 0 0 0 0 0 -1.0317 8.3545 2.1607 H 0 0 0 0 0 0 -2.5930 9.1577 2.3101 H 0 0 0 0 0 0 -2.3712 7.9019 1.0911 H 0 0 0 0 0 0 -2.7642 11.3053 1.3354 H 0 0 0 0 0 0 5.4529 8.1016 -3.4532 H 0 0 0 0 0 0 4.7779 6.5322 -3.1137 H 0 0 0 0 0 0 4.3012 5.4257 -5.1475 H 0 0 0 0 0 0 3.3808 5.4220 -7.4489 H 0 0 0 0 0 0 2.4888 7.5218 -8.4428 H 0 0 0 0 0 0 2.5234 9.6332 -7.1258 H 0 0 0 0 0 0 3.4476 9.6497 -4.8252 H 0 0 0 0 0 0 5.3267 8.8372 -1.3803 H 0 0 0 0 0 0 4.2641 10.0516 -2.0332 H 0 0 0 0 0 0 3.3944 11.4263 -0.3275 H 0 0 0 0 0 0 2.4746 11.7367 1.9492 H 0 0 0 0 0 0 2.2821 9.7965 3.4962 H 0 0 0 0 0 0 3.0251 7.5395 2.7568 H 0 0 0 0 0 0 3.9458 7.2147 0.4804 H 0 0 0 0 0 0 -0.6782 6.9037 0.5239 H 0 0 0 0 0 0 0.5437 6.2068 -0.4285 H 0 0 0 0 0 0 -2.0929 13.8804 -1.2866 H 0 0 0 0 0 0 -3.2168 13.3827 -0.0218 H 0 0 0 0 0 0 -1.6345 14.0452 0.4125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00950133 > 53.0098 > 8.43175e-05 > 1 > ZINC00950133-121 $$$$ ZINC00969238 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 9.7234 -2.8194 1.2451 C 0 0 0 0 0 0 8.8008 -1.7721 0.6569 C 0 0 0 0 0 0 7.5818 -1.4646 1.2934 C 0 0 0 0 0 0 6.7225 -0.4927 0.7450 C 0 0 0 0 0 0 7.0666 0.1764 -0.4540 C 0 0 0 0 0 0 8.2969 -0.1299 -1.0784 C 0 0 0 0 0 0 9.1568 -1.1014 -0.5301 C 0 0 0 0 0 0 6.1830 1.2196 -1.0553 C 0 0 0 0 0 0 6.6434 2.1469 -1.7248 O 0 0 0 0 0 0 4.7359 1.1295 -0.8223 C 0 0 0 0 0 0 3.8396 2.1037 -0.4227 C 0 0 0 0 0 0 2.4805 1.5742 -0.3248 C 0 0 0 0 0 0 1.2280 2.1239 0.0682 C 0 0 0 0 0 0 0.0672 1.3181 0.0368 C 0 0 0 0 0 0 0.1654 -0.0220 -0.3770 C 0 0 0 0 0 0 1.3177 -0.6070 -0.7564 N 0 0 0 0 0 0 2.4222 0.1959 -0.7168 C 0 0 0 0 0 0 3.9997 -0.4121 -1.1710 S 0 0 0 0 0 0 -1.0652 -0.9016 -0.4222 C 0 0 0 0 0 0 1.1306 3.5665 0.5328 C 0 0 0 0 0 0 -0.1880 3.9399 0.9098 O 0 0 0 0 0 0 -0.2694 5.2822 1.3572 C 0 0 0 0 0 0 4.1473 3.4495 -0.1215 N 0 0 0 0 0 0 9.4798 -3.8031 0.8432 H 0 0 0 0 0 0 10.7646 -2.5991 1.0080 H 0 0 0 0 0 0 9.6275 -2.8579 2.3306 H 0 0 0 0 0 0 7.3015 -1.9704 2.2064 H 0 0 0 0 0 0 5.7986 -0.2634 1.2569 H 0 0 0 0 0 0 8.5839 0.3816 -1.9870 H 0 0 0 0 0 0 10.0907 -1.3270 -1.0251 H 0 0 0 0 0 0 -0.8896 1.7265 0.3314 H 0 0 0 0 0 0 -1.5703 -0.7890 -1.3814 H 0 0 0 0 0 0 -0.8013 -1.9522 -0.2950 H 0 0 0 0 0 0 -1.7634 -0.6318 0.3701 H 0 0 0 0 0 0 1.8043 3.7034 1.3804 H 0 0 0 0 0 0 1.4710 4.2151 -0.2756 H 0 0 0 0 0 0 0.3570 5.4452 2.2352 H 0 0 0 0 0 0 0.0347 5.9792 0.5751 H 0 0 0 0 0 0 -1.2984 5.5146 1.6318 H 0 0 0 0 0 0 3.4198 4.1483 -0.1553 H 0 0 0 0 0 0 5.0520 3.8030 -0.4159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00969238 > 54.6277 > 0.000124325 > 1 > ZINC00969238-122 $$$$ ZINC00969904 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.6976 -0.2356 -2.3081 C 0 0 0 0 0 0 -0.9446 -0.7608 -0.8796 C 0 0 1 0 0 0 -1.9456 -0.4400 -0.5870 H 0 0 0 0 0 0 -0.9166 -2.3047 -0.9001 C 0 0 0 0 0 0 -1.1440 -2.9089 0.4901 C 0 0 0 0 0 0 -0.1338 -2.3282 1.4869 C 0 0 0 0 0 0 -0.1705 -0.7877 1.5085 C 0 0 2 0 0 0 0.6843 -0.4714 2.1104 H 0 0 0 0 0 0 0.2907 1.2296 0.1118 C 0 0 0 0 0 0 1.5746 1.5077 -0.6925 C 0 0 1 0 0 0 1.3734 1.4503 -1.7628 H 0 0 0 0 0 0 2.2019 2.8865 -0.4037 C 0 0 0 0 0 0 3.4403 3.0487 -1.1420 N 0 0 0 0 0 0 4.7286 2.7680 -0.6745 C 0 0 0 0 0 0 5.1580 2.2980 0.5855 C 0 0 0 0 0 0 6.5258 2.0756 0.8280 C 0 0 0 0 0 0 7.4675 2.3216 -0.1871 C 0 0 0 0 0 0 7.0417 2.7900 -1.4443 C 0 0 0 0 0 0 5.6727 3.0204 -1.7111 C 0 0 0 0 0 0 4.9267 3.4781 -2.8488 C 0 0 0 0 0 0 3.5549 3.4874 -2.4646 C 0 0 0 0 0 0 2.5585 3.8947 -3.3778 C 0 0 0 0 0 0 2.9138 4.2952 -4.6789 C 0 0 0 0 0 0 4.2645 4.2890 -5.0707 C 0 0 0 0 0 0 5.2598 3.8839 -4.1615 C 0 0 0 0 0 0 2.4871 0.4662 -0.3756 O 0 0 0 0 0 0 -1.4408 -0.2471 2.2037 C 0 0 0 0 0 0 0.3035 -0.4823 -2.6651 H 0 0 0 0 0 0 -1.4021 -0.6868 -3.0090 H 0 0 0 0 0 0 -0.8396 0.8417 -2.3922 H 0 0 0 0 0 0 0.0392 -2.6566 -1.2935 H 0 0 0 0 0 0 -1.6784 -2.6851 -1.5835 H 0 0 0 0 0 0 -1.0431 -3.9949 0.4463 H 0 0 0 0 0 0 -2.1648 -2.7155 0.8231 H 0 0 0 0 0 0 0.8692 -2.6673 1.2201 H 0 0 0 0 0 0 -0.3233 -2.7279 2.4850 H 0 0 0 0 0 0 -0.5625 1.7935 -0.2681 H 0 0 0 0 0 0 0.4547 1.5900 1.1286 H 0 0 0 0 0 0 1.5205 3.6910 -0.6841 H 0 0 0 0 0 0 2.4063 3.0169 0.6596 H 0 0 0 0 0 0 4.4487 2.1092 1.3768 H 0 0 0 0 0 0 6.8573 1.7213 1.7939 H 0 0 0 0 0 0 8.5195 2.1555 -0.0022 H 0 0 0 0 0 0 7.7716 2.9795 -2.2181 H 0 0 0 0 0 0 1.5190 3.9134 -3.0901 H 0 0 0 0 0 0 2.1537 4.6138 -5.3780 H 0 0 0 0 0 0 4.5408 4.5998 -6.0684 H 0 0 0 0 0 0 6.2956 3.8854 -4.4689 H 0 0 0 0 0 0 3.3445 0.7136 -0.7229 H 0 0 0 0 0 0 -2.3578 -0.5233 1.6837 H 0 0 0 0 0 0 -1.5211 -0.6477 3.2156 H 0 0 0 0 0 0 -1.4325 0.8385 2.3008 H 0 0 0 0 0 0 0.0293 -0.2365 0.1329 N 0 3 0 0 0 0 0.9541 -0.5695 -0.1409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 53 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00969904 > 2_S_53_4_1_3 > 7_S_53_6_27_8 > 10_R_26_9_12_11 > 48.2243 > 7.1071e-05 > 1 > 2_S_53_4_1_3 > 7_S_53_6_27_8 > 10_R_26_9_12_11 > 2_S_53_4_1_3 > 7_S_53_6_27_8 > 10_R_26_9_12_11 > ZINC00969904-123 $$$$ ZINC00976160 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.1928 2.0804 0.0254 C 0 0 0 0 0 0 0.0985 1.3763 -0.5142 C 0 0 0 0 0 0 0.1176 -0.0314 -0.5572 C 0 0 0 0 0 0 1.2345 -0.7350 -0.0590 C 0 0 0 0 0 0 2.3311 -0.0297 0.4803 C 0 0 0 0 0 0 2.3085 1.3780 0.5216 C 0 0 0 0 0 0 1.2560 -2.1438 -0.1024 N 0 0 0 0 0 0 1.7259 -2.9340 -1.0879 C 0 0 0 0 0 0 1.5689 -4.2256 -0.7557 N 0 0 0 0 0 0 0.9725 -4.2519 0.4965 N 0 0 0 0 0 0 0.8050 -2.9745 0.8455 C 0 0 0 0 0 0 0.0792 -2.4436 2.3688 S 0 0 0 0 0 0 -0.2818 -4.0682 3.0887 C 0 0 0 0 0 0 -0.9383 -3.9295 4.4707 C 0 0 0 0 0 0 -2.2222 -6.0608 4.5519 C 0 0 0 0 0 0 -2.3068 -7.4463 5.2170 C 0 0 0 0 0 0 -2.4847 -7.3236 6.7360 C 0 0 0 0 0 0 -1.3743 -6.4464 7.3287 C 0 0 0 0 0 0 -1.3099 -5.0805 6.6225 C 0 0 0 0 0 0 2.3290 -2.5176 -2.3553 C 0 0 0 0 0 0 2.8315 -3.2372 -3.4053 C 0 0 0 0 0 0 3.2877 -2.2933 -4.3676 C 0 0 0 0 0 0 3.0307 -1.0621 -3.8358 C 0 0 0 0 0 0 2.4476 -1.1823 -2.6120 O 0 0 0 0 0 0 1.1788 3.1611 0.0534 H 0 0 0 0 0 0 -0.7533 1.9178 -0.9004 H 0 0 0 0 0 0 -0.7221 -0.5644 -0.9795 H 0 0 0 0 0 0 3.1936 -0.5614 0.8557 H 0 0 0 0 0 0 3.1496 1.9208 0.9289 H 0 0 0 0 0 0 -0.9289 -4.6048 2.3941 H 0 0 0 0 0 0 0.6534 -4.6259 3.1639 H 0 0 0 0 0 0 -0.2897 -3.2993 5.0824 H 0 0 0 0 0 0 -1.8896 -3.3996 4.3908 H 0 0 0 0 0 0 -3.1771 -5.5412 4.6547 H 0 0 0 0 0 0 -2.0587 -6.2008 3.4830 H 0 0 0 0 0 0 -1.4082 -8.0252 4.9957 H 0 0 0 0 0 0 -3.1393 -8.0118 4.7937 H 0 0 0 0 0 0 -2.4728 -8.3123 7.1988 H 0 0 0 0 0 0 -3.4618 -6.8929 6.9634 H 0 0 0 0 0 0 -0.4142 -6.9592 7.2458 H 0 0 0 0 0 0 -1.5478 -6.3051 8.3973 H 0 0 0 0 0 0 -0.4821 -4.5050 7.0414 H 0 0 0 0 0 0 -2.2199 -4.5122 6.8263 H 0 0 0 0 0 0 2.8630 -4.3156 -3.4652 H 0 0 0 0 0 0 3.7455 -2.4896 -5.3269 H 0 0 0 0 0 0 3.1900 -0.0482 -4.1759 H 0 0 0 0 0 0 -1.1332 -5.2377 5.1520 N 0 3 0 0 0 0 -0.2736 -5.7559 5.0300 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 47 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC00976160 > 59.2135 > 6.54645e-05 > 1 > ZINC00976160-124 $$$$ ZINC00978705 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.4284 1.3231 -0.6024 C 0 0 0 0 0 0 1.3012 1.9838 0.2138 C 0 0 0 0 0 0 -0.5522 1.8343 -1.4702 C 0 0 0 0 0 0 -0.6948 3.3481 -1.7014 C 0 0 0 0 0 0 -0.2862 0.0350 0.1983 C 0 0 0 0 0 0 -0.0785 -0.3496 1.6793 C 0 0 0 0 0 0 -0.3940 -1.7497 1.8835 N 0 0 0 0 0 0 0.4380 -2.8264 1.5603 C 0 0 0 0 0 0 1.7386 -2.8416 1.0103 C 0 0 0 0 0 0 2.3833 -4.0661 0.7545 C 0 0 0 0 0 0 1.7316 -5.2778 1.0469 C 0 0 0 0 0 0 0.4370 -5.2642 1.5995 C 0 0 0 0 0 0 -0.2292 -4.0475 1.8675 C 0 0 0 0 0 0 -1.5092 -3.7028 2.4170 C 0 0 0 0 0 0 -1.5717 -2.2827 2.4230 C 0 0 0 0 0 0 -2.7323 -1.6739 2.9334 C 0 0 0 0 0 0 -3.7767 -2.4878 3.4041 C 0 0 0 0 0 0 -4.9563 -1.9115 3.9218 C 0 0 0 0 0 0 -6.0093 -2.7276 4.3949 C 0 0 0 0 0 0 -5.8526 -4.1304 4.3390 C 0 0 0 0 0 0 -4.6724 -4.7006 3.8217 C 0 0 0 0 0 0 -3.6177 -3.8960 3.3469 C 0 0 0 0 0 0 -2.5024 -4.4788 2.8572 N 0 0 0 0 0 0 -7.2464 -2.1235 4.9332 N 0 3 0 0 0 0 -8.1254 -2.8716 5.3457 O 0 0 0 0 0 0 -7.3319 -0.8991 4.9348 O 0 5 0 0 0 0 2.3201 1.4901 -1.6743 H 0 0 0 0 0 0 3.3940 1.7456 -0.3189 H 0 0 0 0 0 0 2.4977 0.2490 -0.4310 H 0 0 0 0 0 0 1.3428 3.0634 0.0679 H 0 0 0 0 0 0 1.5064 1.8531 1.2765 H 0 0 0 0 0 0 0.0928 1.3948 -2.2328 H 0 0 0 0 0 0 -1.5373 1.3905 -1.6274 H 0 0 0 0 0 0 -1.3148 3.8231 -0.9400 H 0 0 0 0 0 0 0.2673 3.8605 -1.7294 H 0 0 0 0 0 0 -1.1713 3.5390 -2.6647 H 0 0 0 0 0 0 -1.3116 -0.2300 -0.0667 H 0 0 0 0 0 0 0.3471 -0.5793 -0.4439 H 0 0 0 0 0 0 0.9537 -0.1988 1.9971 H 0 0 0 0 0 0 -0.7022 0.2548 2.3383 H 0 0 0 0 0 0 2.2588 -1.9236 0.7880 H 0 0 0 0 0 0 3.3807 -4.0822 0.3383 H 0 0 0 0 0 0 2.2244 -6.2206 0.8545 H 0 0 0 0 0 0 -0.0640 -6.1934 1.8315 H 0 0 0 0 0 0 -2.8241 -0.5993 2.9641 H 0 0 0 0 0 0 -5.0612 -0.8370 3.9609 H 0 0 0 0 0 0 -6.6408 -4.7787 4.6946 H 0 0 0 0 0 0 -4.5711 -5.7761 3.7881 H 0 0 0 0 0 0 -0.0716 1.4814 -0.1022 N 0 3 0 0 0 0 -0.6923 1.9789 0.5227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 49 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 49 50 1 0 0 0 M CHG 3 24 1 26 -1 49 1 M END > ZINC00978705 > 50.2942 > 5.33306e-05 > 1 > ZINC00978705-125 $$$$ ZINC00980128 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.1145 4.5049 -2.1476 C 0 0 0 0 0 0 -3.6070 4.1844 -2.3374 C 0 0 0 0 0 0 -5.7095 3.8844 -1.0458 C 0 0 0 0 0 0 -6.0715 5.3380 -0.6960 C 0 0 0 0 0 0 -3.8892 2.2145 -0.8502 C 0 0 0 0 0 0 -3.7990 1.8674 0.6541 C 0 0 0 0 0 0 -2.6692 2.5164 1.3064 N 0 0 0 0 0 0 -1.5974 1.9225 1.9263 C 0 0 0 0 0 0 -1.2808 0.5743 2.0877 C 0 0 0 0 0 0 -0.0852 0.2896 2.7824 C 0 0 0 0 0 0 0.7434 1.3170 3.2842 C 0 0 0 0 0 0 0.4171 2.6807 3.1168 C 0 0 0 0 0 0 -0.7646 2.9514 2.4324 C 0 0 0 0 0 0 -1.3971 4.1033 2.0763 N 0 0 0 0 0 0 -2.5377 3.8395 1.4406 C 0 0 0 0 0 0 -3.1756 4.9174 1.0985 N 0 0 0 0 0 0 -2.3402 5.9598 1.5827 C 0 0 0 0 0 0 -1.2047 5.4666 2.2120 C 0 0 0 0 0 0 -0.0755 6.1143 2.8904 C 0 0 0 0 0 0 0.0354 7.3340 2.9494 O 0 0 0 0 0 0 -2.7464 7.3630 1.4017 C 0 0 0 0 0 0 -4.0317 7.7730 1.8103 C 0 0 0 0 0 0 -4.4533 9.1041 1.6174 C 0 0 0 0 0 0 -3.5876 10.0333 1.0076 C 0 0 0 0 0 0 -2.3037 9.6291 0.5917 C 0 0 0 0 0 0 -1.8880 8.2963 0.7857 C 0 0 0 0 0 0 -1.9634 5.2533 -1.3678 H 0 0 0 0 0 0 -1.5229 3.6296 -1.8811 H 0 0 0 0 0 0 -1.6899 4.9122 -3.0660 H 0 0 0 0 0 0 -3.7463 3.4875 -3.1656 H 0 0 0 0 0 0 -4.0986 5.1087 -2.6399 H 0 0 0 0 0 0 -6.1733 3.5932 -1.9899 H 0 0 0 0 0 0 -6.1558 3.2480 -0.2805 H 0 0 0 0 0 0 -5.7137 6.0560 -1.4332 H 0 0 0 0 0 0 -7.1541 5.4573 -0.6362 H 0 0 0 0 0 0 -5.6669 5.6281 0.2743 H 0 0 0 0 0 0 -2.9311 1.9652 -1.3070 H 0 0 0 0 0 0 -4.6186 1.5679 -1.3411 H 0 0 0 0 0 0 -3.7087 0.7878 0.7714 H 0 0 0 0 0 0 -4.7082 2.1522 1.1855 H 0 0 0 0 0 0 -1.9044 -0.2233 1.7131 H 0 0 0 0 0 0 0.2034 -0.7423 2.9367 H 0 0 0 0 0 0 1.6500 1.0537 3.8118 H 0 0 0 0 0 0 1.0605 3.4504 3.5066 H 0 0 0 0 0 0 0.6595 5.4515 3.3380 H 0 0 0 0 0 0 -4.6862 7.0558 2.2819 H 0 0 0 0 0 0 -5.4358 9.4136 1.9440 H 0 0 0 0 0 0 -3.9046 11.0578 0.8659 H 0 0 0 0 0 0 -1.6338 10.3414 0.1317 H 0 0 0 0 0 0 -0.9027 7.9852 0.4734 H 0 0 0 0 0 0 -4.2414 3.6422 -1.1043 N 0 3 0 0 0 0 -3.8364 4.1699 -0.3189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00980128 > 45.0981 > 0.000105981 > 1 > ZINC00980128-126 $$$$ ZINC00985325 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.9993 -1.1955 3.6396 C 0 0 0 0 0 0 1.0014 0.2081 4.2744 C 0 0 0 0 0 0 2.3407 -0.2195 6.3520 C 0 0 0 0 0 0 1.2530 0.1539 7.3731 C 0 0 0 0 0 0 3.5014 0.4830 4.2891 C 0 0 0 0 0 0 3.4976 1.3969 3.0542 C 0 0 0 0 0 0 5.1456 1.5033 2.3071 S 0 0 0 0 0 0 4.8884 2.4739 0.7706 C 0 0 1 0 0 0 5.8640 2.6706 0.3217 H 0 0 0 0 0 0 4.1677 1.6226 -0.1645 N 0 0 0 0 0 0 2.8483 1.7006 -0.3786 C 0 0 0 0 0 0 2.1900 0.7094 -1.1329 C 0 0 0 0 0 0 0.7968 0.7816 -1.3217 C 0 0 0 0 0 0 0.0635 1.8432 -0.7583 C 0 0 0 0 0 0 0.7253 2.8362 -0.0094 C 0 0 0 0 0 0 2.1244 2.7736 0.1835 C 0 0 0 0 0 0 2.8382 3.8454 0.9669 C 0 0 0 0 0 0 2.1701 4.6861 1.5773 O 0 0 0 0 0 0 4.1997 3.7696 1.0173 N 0 0 0 0 0 0 5.0038 4.9138 1.3784 C 0 0 0 0 0 0 6.2369 4.7583 2.0634 C 0 0 0 0 0 0 7.0325 5.8721 2.3926 C 0 0 0 0 0 0 6.6193 7.1693 2.0381 C 0 0 0 0 0 0 5.4079 7.3439 1.3448 C 0 0 0 0 0 0 4.6132 6.2303 1.0151 C 0 0 0 0 0 0 7.4781 8.3680 2.3857 C 0 0 0 0 0 0 1.8086 -1.3302 2.9214 H 0 0 0 0 0 0 1.0681 -1.9895 4.3833 H 0 0 0 0 0 0 0.0691 -1.3584 3.0927 H 0 0 0 0 0 0 0.1152 0.3186 4.8991 H 0 0 0 0 0 0 0.8674 0.9544 3.4900 H 0 0 0 0 0 0 2.3415 -1.2960 6.1749 H 0 0 0 0 0 0 3.3050 0.0046 6.8124 H 0 0 0 0 0 0 1.4567 -0.3241 8.3329 H 0 0 0 0 0 0 1.2143 1.2289 7.5545 H 0 0 0 0 0 0 0.2598 -0.1779 7.0698 H 0 0 0 0 0 0 3.7358 -0.5418 3.9962 H 0 0 0 0 0 0 4.3178 0.8033 4.9391 H 0 0 0 0 0 0 3.1781 2.4013 3.3326 H 0 0 0 0 0 0 2.8089 1.0157 2.3014 H 0 0 0 0 0 0 4.6923 0.8794 -0.6085 H 0 0 0 0 0 0 2.7427 -0.1088 -1.5726 H 0 0 0 0 0 0 0.2916 0.0270 -1.9080 H 0 0 0 0 0 0 -1.0047 1.9053 -0.9155 H 0 0 0 0 0 0 0.1560 3.6592 0.4014 H 0 0 0 0 0 0 6.6075 3.7897 2.3578 H 0 0 0 0 0 0 7.9672 5.7261 2.9154 H 0 0 0 0 0 0 5.0842 8.3340 1.0560 H 0 0 0 0 0 0 3.6985 6.4130 0.4688 H 0 0 0 0 0 0 6.8620 9.2498 2.5646 H 0 0 0 0 0 0 8.0659 8.1819 3.2850 H 0 0 0 0 0 0 8.1638 8.5898 1.5675 H 0 0 0 0 0 0 2.2290 0.5280 5.0666 N 0 3 0 0 0 0 2.1281 1.4977 5.3385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 53 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00985325 > 8_S_7_19_10_9 > 64.5176 > 6.34739e-05 > 1 > 8_S_7_19_10_9 > 8_S_7_19_10_9 > ZINC00985325-127 $$$$ ZINC00985326 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.6091 0.4094 -2.9548 C 0 0 0 0 0 0 -1.5614 1.5238 -3.1096 C 0 0 0 0 0 0 0.8757 1.9050 -2.8791 C 0 0 0 0 0 0 1.4748 1.0722 -4.0232 C 0 0 0 0 0 0 -0.5284 1.6077 -0.8591 C 0 0 0 0 0 0 0.3748 0.7649 0.0531 C 0 0 0 0 0 0 0.0419 1.1051 1.8020 S 0 0 0 0 0 0 1.2895 0.1108 2.7091 C 0 0 2 0 0 0 1.0795 0.1891 3.7776 H 0 0 0 0 0 0 2.5841 0.7406 2.4952 N 0 0 0 0 0 0 3.4879 0.3052 1.6086 C 0 0 0 0 0 0 4.6256 1.0817 1.3127 C 0 0 0 0 0 0 5.5522 0.6310 0.3534 C 0 0 0 0 0 0 5.3421 -0.5939 -0.3080 C 0 0 0 0 0 0 4.2066 -1.3712 -0.0057 C 0 0 0 0 0 0 3.2721 -0.9283 0.9583 C 0 0 0 0 0 0 2.0687 -1.7689 1.3007 C 0 0 0 0 0 0 1.8179 -2.7638 0.6131 O 0 0 0 0 0 0 1.2756 -1.3250 2.3185 N 0 0 0 0 0 0 0.3557 -2.2093 2.9955 C 0 0 0 0 0 0 -0.8692 -1.7283 3.5268 C 0 0 0 0 0 0 -1.7536 -2.5855 4.2087 C 0 0 0 0 0 0 -1.4321 -3.9438 4.3839 C 0 0 0 0 0 0 -0.2155 -4.4371 3.8788 C 0 0 0 0 0 0 0.6688 -3.5799 3.1979 C 0 0 0 0 0 0 -2.3800 -4.8655 5.1235 C 0 0 0 0 0 0 -3.4700 0.6055 -3.5964 H 0 0 0 0 0 0 -2.2104 -0.5635 -3.2459 H 0 0 0 0 0 0 -2.9895 0.3252 -1.9364 H 0 0 0 0 0 0 -1.9914 2.4941 -2.8520 H 0 0 0 0 0 0 -1.3042 1.5852 -4.1681 H 0 0 0 0 0 0 0.6461 2.9168 -3.2199 H 0 0 0 0 0 0 1.6505 2.0201 -2.1198 H 0 0 0 0 0 0 0.7926 0.9649 -4.8671 H 0 0 0 0 0 0 2.3794 1.5473 -4.4066 H 0 0 0 0 0 0 1.7573 0.0725 -3.6897 H 0 0 0 0 0 0 -1.5611 1.4227 -0.5608 H 0 0 0 0 0 0 -0.3578 2.6734 -0.6940 H 0 0 0 0 0 0 0.1969 -0.2944 -0.1329 H 0 0 0 0 0 0 1.4268 0.9668 -0.1435 H 0 0 0 0 0 0 2.7671 1.5990 2.9995 H 0 0 0 0 0 0 4.7993 2.0223 1.8162 H 0 0 0 0 0 0 6.4306 1.2209 0.1322 H 0 0 0 0 0 0 6.0613 -0.9460 -1.0349 H 0 0 0 0 0 0 4.0654 -2.3210 -0.5037 H 0 0 0 0 0 0 -1.1684 -0.6975 3.4272 H 0 0 0 0 0 0 -2.6807 -2.1939 4.6029 H 0 0 0 0 0 0 0.0493 -5.4761 4.0165 H 0 0 0 0 0 0 1.5980 -4.0013 2.8412 H 0 0 0 0 0 0 -2.1327 -4.8867 6.1852 H 0 0 0 0 0 0 -3.4129 -4.5324 5.0184 H 0 0 0 0 0 0 -2.3152 -5.8830 4.7365 H 0 0 0 0 0 0 -0.3395 1.2694 -2.2972 N 0 3 0 0 0 0 -0.1822 0.2710 -2.3332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 53 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00985326 > 8_R_7_19_10_9 > 64.16 > 9.92076e-05 > 1 > 8_R_7_19_10_9 > 8_R_7_19_10_9 > ZINC00985326-128 $$$$ ZINC01024526 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.7582 4.1926 7.2105 C 0 0 0 0 0 0 1.1567 4.1478 5.8032 C 0 0 0 0 0 0 -0.2504 4.0080 5.9047 O 0 0 0 0 0 0 -1.0035 3.9466 4.7838 C 0 0 0 0 0 0 -0.4847 4.0270 3.6660 O 0 0 0 0 0 0 -2.4561 3.7869 5.0298 C 0 0 0 0 0 0 -3.1553 3.9004 6.3010 C 0 0 0 0 0 0 -4.5144 3.7140 6.1866 C 0 0 0 0 0 0 -4.9900 3.4521 4.5372 S 0 0 0 0 0 0 -3.3359 3.5055 3.9929 C 0 0 0 0 0 0 -3.0847 3.2884 2.6331 N 0 0 0 0 0 0 -3.4097 2.1592 1.9792 C 0 0 0 0 0 0 -4.7299 1.9426 1.5350 C 0 0 0 0 0 0 -5.0603 0.7623 0.8447 C 0 0 0 0 0 0 -4.0673 -0.2012 0.5901 C 0 0 0 0 0 0 -2.7442 0.0175 1.0210 C 0 0 0 0 0 0 -2.4009 1.2036 1.7174 C 0 0 0 0 0 0 -1.1282 1.4913 2.1680 O 0 0 0 0 0 0 -0.0889 0.5671 1.8897 C 0 0 0 0 0 0 -5.5855 3.7584 7.1880 C 0 0 0 0 0 0 -5.6234 4.6739 8.0129 O 0 0 0 0 0 0 -6.6074 2.6690 7.1843 C 0 0 0 0 0 0 -7.9077 2.9404 7.6679 C 0 0 0 0 0 0 -8.8900 1.9307 7.6871 C 0 0 0 0 0 0 -8.5784 0.6362 7.2302 C 0 0 0 0 0 0 -7.2829 0.3502 6.7601 C 0 0 0 0 0 0 -6.3002 1.3595 6.7417 C 0 0 0 0 0 0 -2.5120 4.1694 7.5287 N 0 0 0 0 0 0 1.3666 5.0367 7.7784 H 0 0 0 0 0 0 1.5315 3.2802 7.7628 H 0 0 0 0 0 0 2.8424 4.2950 7.1649 H 0 0 0 0 0 0 1.5724 3.3096 5.2420 H 0 0 0 0 0 0 1.4011 5.0617 5.2596 H 0 0 0 0 0 0 -2.0876 3.4467 2.4989 H 0 0 0 0 0 0 -5.4914 2.6857 1.7192 H 0 0 0 0 0 0 -6.0741 0.6010 0.5086 H 0 0 0 0 0 0 -4.3192 -1.1076 0.0587 H 0 0 0 0 0 0 -2.0091 -0.7411 0.8033 H 0 0 0 0 0 0 -0.2798 -0.3998 2.3571 H 0 0 0 0 0 0 0.8475 0.9501 2.2950 H 0 0 0 0 0 0 0.0473 0.4314 0.8160 H 0 0 0 0 0 0 -8.1551 3.9308 8.0253 H 0 0 0 0 0 0 -9.8822 2.1498 8.0548 H 0 0 0 0 0 0 -9.3316 -0.1384 7.2456 H 0 0 0 0 0 0 -7.0408 -0.6453 6.4162 H 0 0 0 0 0 0 -5.3075 1.1181 6.3881 H 0 0 0 0 0 0 -1.5300 4.4165 7.5260 H 0 0 0 0 0 0 -3.0525 4.5433 8.3002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01024526 > 78.9208 > 8.63579e-05 > 1 > ZINC01024526-129 $$$$ ZINC01035472 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.4052 -4.7283 -4.9177 C 0 0 0 0 0 0 4.3143 -3.1999 -4.9106 C 0 0 0 0 0 0 3.4069 -2.7933 -3.9027 O 0 0 0 0 0 0 3.1702 -1.4796 -3.7158 C 0 0 0 0 0 0 3.7021 -0.5830 -4.3747 O 0 0 0 0 0 0 2.2083 -1.2228 -2.6350 C 0 0 0 0 0 0 1.6682 -0.0446 -2.1506 C 0 0 0 0 0 0 0.7843 -0.4074 -1.0676 C 0 0 0 0 0 0 -0.0848 0.2135 -0.1341 C 0 0 0 0 0 0 -0.8050 -0.6026 0.7647 C 0 0 0 0 0 0 -0.6512 -2.0044 0.7439 C 0 0 0 0 0 0 0.1670 -2.6352 -0.1244 N 0 0 0 0 0 0 0.8420 -1.8222 -0.9821 C 0 0 0 0 0 0 1.7140 -2.2970 -1.9364 O 0 0 0 0 0 0 -1.3825 -2.8776 1.6878 C 0 0 0 0 0 0 -1.6547 -2.4517 3.0084 C 0 0 0 0 0 0 -2.3624 -3.2732 3.9079 C 0 0 0 0 0 0 -2.8148 -4.5426 3.4987 C 0 0 0 0 0 0 -2.5489 -4.9840 2.1881 C 0 0 0 0 0 0 -1.8402 -4.1568 1.2950 C 0 0 0 0 0 0 -3.5718 -5.4312 4.4637 C 0 0 0 0 0 0 -0.2648 1.6589 -0.0695 C 0 0 0 0 0 0 -1.3737 2.4368 0.1236 C 0 0 0 0 0 0 -0.9257 3.7873 0.1313 C 0 0 0 0 0 0 0.4277 3.7346 -0.0434 C 0 0 0 0 0 0 0.8459 2.4447 -0.1602 O 0 0 0 0 0 0 1.8756 1.2839 -2.5782 N 0 0 0 0 0 0 5.0983 -5.0725 -5.6852 H 0 0 0 0 0 0 4.7562 -5.1040 -3.9562 H 0 0 0 0 0 0 3.4323 -5.1774 -5.1187 H 0 0 0 0 0 0 3.9751 -2.8381 -5.8825 H 0 0 0 0 0 0 5.2969 -2.7649 -4.7222 H 0 0 0 0 0 0 -1.4792 -0.1455 1.4740 H 0 0 0 0 0 0 -1.3053 -1.4870 3.3444 H 0 0 0 0 0 0 -2.5515 -2.9252 4.9132 H 0 0 0 0 0 0 -2.8836 -5.9576 1.8603 H 0 0 0 0 0 0 -1.6424 -4.5069 0.2920 H 0 0 0 0 0 0 -2.8772 -6.0693 5.0104 H 0 0 0 0 0 0 -4.1325 -4.8356 5.1847 H 0 0 0 0 0 0 -4.2791 -6.0688 3.9325 H 0 0 0 0 0 0 -2.3837 2.0725 0.2400 H 0 0 0 0 0 0 -1.5172 4.6832 0.2538 H 0 0 0 0 0 0 1.2079 4.4804 -0.1020 H 0 0 0 0 0 0 2.5953 1.4999 -3.2591 H 0 0 0 0 0 0 1.5678 2.0583 -1.9988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01035472 > 28.1817 > 8.7699e-05 > 1 > ZINC01035472-130 $$$$ ZINC01035661 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 5.4327 4.0318 0.1852 C 0 0 0 0 0 0 5.3628 2.5034 0.1294 C 0 0 0 0 0 0 4.0054 2.1008 0.1131 O 0 0 0 0 0 0 3.7049 0.7878 0.0661 C 0 0 0 0 0 0 4.5478 -0.1117 0.0330 O 0 0 0 0 0 0 2.2573 0.5351 0.0569 C 0 0 0 0 0 0 1.5344 -0.6450 0.0269 C 0 0 0 0 0 0 0.1397 -0.2734 0.0364 C 0 0 0 0 0 0 -1.1279 -0.9089 0.0224 C 0 0 0 0 0 0 -2.2895 -0.0919 0.0341 C 0 0 0 0 0 0 -2.1635 1.3216 0.0443 C 0 0 0 0 0 0 -0.9724 1.9573 0.0588 N 0 0 0 0 0 0 0.1155 1.1446 0.0585 C 0 0 0 0 0 0 1.4091 1.6160 0.0737 O 0 0 0 0 0 0 -3.3673 2.1888 0.0501 C 0 0 0 0 0 0 -3.3044 3.5666 -0.2715 C 0 0 0 0 0 0 -4.4618 4.3689 -0.2731 C 0 0 0 0 0 0 -5.7084 3.8037 0.0479 C 0 0 0 0 0 0 -5.7929 2.4372 0.3696 C 0 0 0 0 0 0 -4.6320 1.6349 0.3685 C 0 0 0 0 0 0 -4.7370 0.1654 0.7352 C 0 0 0 0 0 0 -3.6881 -0.7054 0.0241 C 0 0 0 0 0 0 -1.2145 -2.3808 -0.0142 C 0 0 0 0 0 0 -1.6213 -3.0619 -1.1779 C 0 0 0 0 0 0 -1.6743 -4.4666 -1.1713 C 0 0 0 0 0 0 -1.3117 -5.1448 0.0037 C 0 0 0 0 0 0 -0.9147 -4.5102 1.1217 N 0 0 0 0 0 0 -0.8703 -3.1624 1.1078 C 0 0 0 0 0 0 1.9934 -1.9813 -0.0082 N 0 0 0 0 0 0 4.9421 4.4137 1.0808 H 0 0 0 0 0 0 6.4678 4.3729 0.1989 H 0 0 0 0 0 0 4.9442 4.4781 -0.6813 H 0 0 0 0 0 0 5.8672 2.0713 0.9950 H 0 0 0 0 0 0 5.8693 2.1354 -0.7642 H 0 0 0 0 0 0 -2.3552 4.0172 -0.5229 H 0 0 0 0 0 0 -4.3898 5.4180 -0.5205 H 0 0 0 0 0 0 -6.5975 4.4176 0.0494 H 0 0 0 0 0 0 -6.7524 2.0085 0.6205 H 0 0 0 0 0 0 -4.5936 0.0932 1.8142 H 0 0 0 0 0 0 -5.7394 -0.2116 0.5283 H 0 0 0 0 0 0 -3.9766 -0.8302 -1.0203 H 0 0 0 0 0 0 -3.6950 -1.6990 0.4723 H 0 0 0 0 0 0 -1.8893 -2.5094 -2.0667 H 0 0 0 0 0 0 -1.9835 -5.0151 -2.0486 H 0 0 0 0 0 0 -1.3383 -6.2238 0.0457 H 0 0 0 0 0 0 -0.5435 -2.6895 2.0225 H 0 0 0 0 0 0 1.3727 -2.7749 -0.1070 H 0 0 0 0 0 0 2.9860 -2.1914 -0.0331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01035661 > 32.879 > 5.97633e-05 > 1 > ZINC01035661-131 $$$$ ZINC01049863 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.0940 5.9756 -4.5077 C 0 0 0 0 0 0 -2.6572 7.0489 -3.7920 C 0 0 0 0 0 0 -2.6485 7.0400 -2.3837 C 0 0 0 0 0 0 -2.0735 5.9572 -1.6812 C 0 0 0 0 0 0 -1.5163 4.8826 -2.4038 C 0 0 0 0 0 0 -1.5246 4.8920 -3.8124 C 0 0 0 0 0 0 -2.0317 5.9290 -0.3339 N 0 0 0 0 0 0 -2.4257 6.9604 0.5687 N 0 0 1 0 0 0 -1.2303 7.6904 1.0854 C 0 0 1 0 0 0 -1.5358 8.2955 1.9396 H 0 0 0 0 0 0 0.0227 6.8683 1.4226 C 0 0 0 0 0 0 0.9959 7.2731 0.3256 C 0 0 0 0 0 0 2.0804 6.7056 0.1882 O 0 0 0 0 0 0 0.5233 8.2981 -0.4050 N 0 0 0 0 0 0 -0.7152 8.6367 -0.0062 C 0 0 0 0 0 0 -1.4016 9.5694 -0.4313 O 0 0 0 0 0 0 1.2300 8.9221 -1.4823 C 0 0 0 0 0 0 0.5933 9.1509 -2.7242 C 0 0 0 0 0 0 1.2896 9.7587 -3.7856 C 0 0 0 0 0 0 2.6370 10.1536 -3.6353 C 0 0 0 0 0 0 3.2720 9.9251 -2.3942 C 0 0 0 0 0 0 2.5797 9.3162 -1.3304 C 0 0 0 0 0 0 3.3028 10.7362 -4.6620 N 0 0 0 0 0 0 4.3633 11.7285 -4.4783 C 0 0 0 0 0 0 5.7218 11.1715 -4.9334 C 0 0 0 0 0 0 5.6499 10.6984 -6.3934 C 0 0 0 0 0 0 4.4896 9.7064 -6.5702 C 0 0 0 0 0 0 3.1658 10.2959 -6.0520 C 0 0 0 0 0 0 -2.0980 5.9841 -5.5885 H 0 0 0 0 0 0 -3.0945 7.8829 -4.3214 H 0 0 0 0 0 0 -3.0829 7.8766 -1.8567 H 0 0 0 0 0 0 -1.0661 4.0469 -1.8883 H 0 0 0 0 0 0 -1.0894 4.0686 -4.3597 H 0 0 0 0 0 0 -1.8691 5.0133 0.0689 H 0 0 0 0 0 0 -3.0604 7.6147 0.1079 H 0 0 0 0 0 0 0.4353 7.1530 2.3902 H 0 0 0 0 0 0 -0.1358 5.7909 1.4273 H 0 0 0 0 0 0 -0.4371 8.8647 -2.8758 H 0 0 0 0 0 0 0.7671 9.9352 -4.7130 H 0 0 0 0 0 0 4.3070 10.1939 -2.2499 H 0 0 0 0 0 0 3.1019 9.1480 -0.3998 H 0 0 0 0 0 0 4.1135 12.6127 -5.0664 H 0 0 0 0 0 0 4.4156 12.0695 -3.4439 H 0 0 0 0 0 0 6.0102 10.3398 -4.2893 H 0 0 0 0 0 0 6.4943 11.9331 -4.8230 H 0 0 0 0 0 0 6.5921 10.2369 -6.6897 H 0 0 0 0 0 0 5.4995 11.5569 -7.0489 H 0 0 0 0 0 0 4.7099 8.7863 -6.0271 H 0 0 0 0 0 0 4.3890 9.4289 -7.6198 H 0 0 0 0 0 0 2.3829 9.5451 -6.1586 H 0 0 0 0 0 0 2.8658 11.1466 -6.6655 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01049863 > 9_S_8_15_11_10 > 55.4109 > 7.11781e-05 > 1 > 8_R_7_9_35 > 9_S_8_15_11_10 > 8_R_7_9_35 > 9_S_8_15_11_10 > ZINC01049863-132 $$$$ ZINC01049865 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -9.7896 6.5894 7.5836 C 0 0 0 0 0 0 -9.5927 5.6303 6.5720 C 0 0 0 0 0 0 -8.4156 4.8568 6.5518 C 0 0 0 0 0 0 -7.4282 5.0367 7.5420 C 0 0 0 0 0 0 -7.6300 6.0009 8.5551 C 0 0 0 0 0 0 -8.8072 6.7742 8.5750 C 0 0 0 0 0 0 -6.3102 4.2864 7.4924 N 0 0 0 0 0 0 -5.3044 4.1818 8.4959 N 0 0 1 0 0 0 -4.0346 4.8202 8.0349 C 0 0 2 0 0 0 -3.3379 4.8435 8.8734 H 0 0 0 0 0 0 -4.1314 6.2062 7.3811 C 0 0 0 0 0 0 -3.7566 5.9263 5.9349 C 0 0 0 0 0 0 -3.8278 6.8024 5.0720 O 0 0 0 0 0 0 -3.3253 4.6635 5.7669 N 0 0 0 0 0 0 -3.3999 3.9754 6.9204 C 0 0 0 0 0 0 -3.0307 2.8142 7.1089 O 0 0 0 0 0 0 -2.8610 4.1218 4.5240 C 0 0 0 0 0 0 -1.6646 3.3693 4.4633 C 0 0 0 0 0 0 -1.2137 2.8354 3.2414 C 0 0 0 0 0 0 -1.9412 3.0422 2.0485 C 0 0 0 0 0 0 -3.1342 3.7950 2.1090 C 0 0 0 0 0 0 -3.5911 4.3266 3.3297 C 0 0 0 0 0 0 -1.5071 2.5325 0.8703 N 0 0 0 0 0 0 -0.7579 1.2796 0.7590 C 0 0 0 0 0 0 0.6804 1.5398 0.2830 C 0 0 0 0 0 0 0.6786 2.3071 -1.0481 C 0 0 0 0 0 0 -0.1654 3.5850 -0.9193 C 0 0 0 0 0 0 -1.5768 3.2726 -0.3915 C 0 0 0 0 0 0 -10.6927 7.1831 7.5986 H 0 0 0 0 0 0 -10.3446 5.4878 5.8094 H 0 0 0 0 0 0 -8.2807 4.1282 5.7657 H 0 0 0 0 0 0 -6.8883 6.1602 9.3229 H 0 0 0 0 0 0 -8.9558 7.5100 9.3517 H 0 0 0 0 0 0 -6.3789 3.4972 6.8579 H 0 0 0 0 0 0 -5.6345 4.6007 9.3641 H 0 0 0 0 0 0 -3.4115 6.9019 7.8113 H 0 0 0 0 0 0 -5.1180 6.6618 7.4381 H 0 0 0 0 0 0 -1.0783 3.1918 5.3533 H 0 0 0 0 0 0 -0.2891 2.2792 3.2308 H 0 0 0 0 0 0 -3.7236 3.9582 1.2199 H 0 0 0 0 0 0 -4.5099 4.8949 3.3356 H 0 0 0 0 0 0 -1.2700 0.6342 0.0439 H 0 0 0 0 0 0 -0.7567 0.7306 1.7012 H 0 0 0 0 0 0 1.2139 0.5954 0.1714 H 0 0 0 0 0 0 1.2176 2.1133 1.0395 H 0 0 0 0 0 0 1.6980 2.5540 -1.3453 H 0 0 0 0 0 0 0.2654 1.6744 -1.8343 H 0 0 0 0 0 0 0.3269 4.2807 -0.2383 H 0 0 0 0 0 0 -0.2309 4.0907 -1.8831 H 0 0 0 0 0 0 -2.1225 4.2091 -0.2762 H 0 0 0 0 0 0 -2.1295 2.6789 -1.1210 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01049865 > 9_R_8_15_11_10 > 60.1629 > 7.54726e-05 > 1 > 8_R_7_9_35 > 9_R_8_15_11_10 > 8_R_7_9_35 > 9_R_8_15_11_10 > ZINC01049865-133 $$$$ ZINC01081316 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.5440 -1.6548 -0.2705 C 0 0 0 0 0 0 0.0520 0.7811 -0.2747 C 0 0 2 0 0 0 -0.9961 0.4803 -0.3264 H 0 0 0 0 0 0 0.1781 2.0538 -1.1404 C 0 0 0 0 0 0 1.6425 2.4469 -1.3714 C 0 0 0 0 0 0 2.4293 1.2627 -1.9455 C 0 0 0 0 0 0 2.2861 -0.0177 -1.0825 C 0 0 2 0 0 0 2.6923 0.1855 -0.0893 H 0 0 0 0 0 0 3.1012 -1.1914 -1.7021 C 0 0 0 0 0 0 4.6263 -1.0356 -1.5772 C 0 0 0 0 0 0 5.0736 -0.1716 -0.8253 O 0 0 0 0 0 0 5.4862 -1.9529 -2.3761 C 0 0 0 0 0 0 4.9525 -3.0368 -3.1167 C 0 0 0 0 0 0 5.8032 -3.8840 -3.8545 C 0 0 0 0 0 0 7.1924 -3.6617 -3.8581 C 0 0 0 0 0 0 7.7335 -2.5929 -3.1208 C 0 0 0 0 0 0 6.8851 -1.7452 -2.3826 C 0 0 0 0 0 0 0.4025 1.0196 1.2231 C 0 0 0 0 0 0 -0.6636 1.8041 2.0111 C 0 0 2 0 0 0 -0.8675 2.7636 1.5335 H 0 0 0 0 0 0 -0.1974 2.0731 3.4305 C 0 0 0 0 0 0 -0.3098 1.0772 4.4266 C 0 0 0 0 0 0 0.1337 1.3325 5.7387 C 0 0 0 0 0 0 0.6934 2.5830 6.0621 C 0 0 0 0 0 0 0.8098 3.5784 5.0734 C 0 0 0 0 0 0 0.3663 3.3243 3.7609 C 0 0 0 0 0 0 -1.8516 1.0442 1.9864 O 0 0 0 0 0 0 -0.5103 -1.7488 -0.0039 H 0 0 0 0 0 0 0.7606 -2.4737 -0.9570 H 0 0 0 0 0 0 1.1322 -1.8095 0.6354 H 0 0 0 0 0 0 -0.3019 1.8869 -2.1066 H 0 0 0 0 0 0 -0.3642 2.8876 -0.6930 H 0 0 0 0 0 0 1.6975 3.2963 -2.0548 H 0 0 0 0 0 0 2.1025 2.7855 -0.4419 H 0 0 0 0 0 0 3.4768 1.5576 -2.0311 H 0 0 0 0 0 0 2.0941 1.0675 -2.9658 H 0 0 0 0 0 0 2.8804 -2.1338 -1.2045 H 0 0 0 0 0 0 2.8423 -1.3112 -2.7541 H 0 0 0 0 0 0 3.8949 -3.2487 -3.1342 H 0 0 0 0 0 0 5.3938 -4.7103 -4.4188 H 0 0 0 0 0 0 7.8450 -4.3126 -4.4234 H 0 0 0 0 0 0 8.8014 -2.4240 -3.1201 H 0 0 0 0 0 0 7.3208 -0.9302 -1.8199 H 0 0 0 0 0 0 0.5457 0.0744 1.7452 H 0 0 0 0 0 0 1.3559 1.5405 1.3120 H 0 0 0 0 0 0 -0.7377 0.1131 4.1910 H 0 0 0 0 0 0 0.0433 0.5707 6.5004 H 0 0 0 0 0 0 1.0316 2.7798 7.0700 H 0 0 0 0 0 0 1.2381 4.5384 5.3258 H 0 0 0 0 0 0 0.4619 4.0999 3.0146 H 0 0 0 0 0 0 -2.4684 1.4557 2.5810 H 0 0 0 0 0 0 0.8310 -0.3358 -0.8983 N 0 3 1 0 0 0 0.4483 -0.4047 -1.8314 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01081316 > 2_R_52_18_4_3 > 7_R_52_9_6_8 > 19_R_27_21_18_20 > 52_S_7_2_1_53 > 56.6722 > 8.35053e-05 > 1 > 2_R_52_18_4_3 > 7_R_52_9_6_8 > 19_R_27_21_18_20 > 52_S_7_2_1_53 > 2_R_52_18_4_3 > 7_R_52_9_6_8 > 19_R_27_21_18_20 > 52_S_7_2_1_53 > ZINC01081316-134 $$$$ ZINC01106226 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.5056 3.4178 1.1153 C 0 0 0 0 0 0 0.8531 2.0719 0.5149 C 0 0 0 0 0 0 2.1885 1.6145 0.3731 C 0 0 0 0 0 0 3.5098 2.1547 0.6806 C 0 0 0 0 0 0 4.5100 1.2549 0.3616 C 0 0 0 0 0 0 3.9311 -0.2203 -0.3665 S 0 0 0 0 0 0 2.2717 0.3145 -0.2108 C 0 0 0 0 0 0 1.2299 -0.4617 -0.6154 N 0 0 0 0 0 0 0.0348 0.1012 -0.4228 C 0 0 0 0 0 0 -0.1820 1.3055 0.1136 N 0 0 0 0 0 0 -1.1590 -0.6812 -0.8398 C 0 0 0 0 0 0 -2.4670 -0.1641 -0.6619 C 0 0 0 0 0 0 -3.5993 -0.9044 -1.0564 C 0 0 0 0 0 0 -3.4427 -2.1764 -1.6366 C 0 0 0 0 0 0 -2.1527 -2.7063 -1.8213 C 0 0 0 0 0 0 -1.0213 -1.9648 -1.4262 C 0 0 0 0 0 0 5.9670 1.3773 0.4911 C 0 0 0 0 0 0 6.5440 2.3817 0.0704 O 0 0 0 0 0 0 6.7147 0.2637 1.1488 C 0 0 0 0 0 0 6.1184 -0.5573 2.1347 C 0 0 0 0 0 0 6.8513 -1.5947 2.7450 C 0 0 0 0 0 0 8.2021 -1.8263 2.3869 C 0 0 0 0 0 0 8.7969 -0.9975 1.4161 C 0 0 0 0 0 0 8.0658 0.0397 0.8051 C 0 0 0 0 0 0 8.9913 -2.8159 2.9302 O 0 0 0 0 0 0 8.4172 -3.6691 3.9093 C 0 0 0 0 0 0 3.6825 3.4351 1.2483 N 0 0 0 0 0 0 0.9326 3.5054 2.1143 H 0 0 0 0 0 0 0.8997 4.2202 0.4923 H 0 0 0 0 0 0 -0.5740 3.5487 1.1961 H 0 0 0 0 0 0 -2.6109 0.8104 -0.2186 H 0 0 0 0 0 0 -4.5882 -0.4937 -0.9129 H 0 0 0 0 0 0 -4.3105 -2.7445 -1.9395 H 0 0 0 0 0 0 -2.0281 -3.6827 -2.2668 H 0 0 0 0 0 0 -0.0412 -2.3924 -1.5786 H 0 0 0 0 0 0 5.0937 -0.3953 2.4376 H 0 0 0 0 0 0 6.3539 -2.1973 3.4894 H 0 0 0 0 0 0 9.8286 -1.1602 1.1396 H 0 0 0 0 0 0 8.5481 0.6647 0.0661 H 0 0 0 0 0 0 8.0983 -3.1083 4.7889 H 0 0 0 0 0 0 7.5692 -4.2245 3.5064 H 0 0 0 0 0 0 9.1620 -4.3955 4.2344 H 0 0 0 0 0 0 2.9345 4.1137 1.2353 H 0 0 0 0 0 0 4.6085 3.8511 1.2395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01106226 > 35.8188 > 9.67099e-05 > 1 > ZINC01106226-135 $$$$ ZINC01132104 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.1983 -3.5245 -1.8005 C 0 0 0 0 0 0 -1.3267 -3.4253 -1.6297 C 0 0 0 0 0 0 -1.8219 -3.2812 -0.1606 C 0 0 1 0 0 0 -1.4584 -4.1192 0.4354 H 0 0 0 0 0 0 -1.3615 -1.9991 0.4364 C 0 0 0 0 0 0 -2.3673 -1.1760 0.5807 N 0 3 0 0 0 0 -3.6883 -1.8143 0.1789 C 0 0 2 0 0 0 -3.2781 -3.2254 0.0093 N 0 0 1 0 0 0 -3.9799 -3.8678 -1.1049 O 0 0 0 0 0 0 -4.1746 -1.1547 -1.1349 C 0 0 0 0 0 0 -4.7687 -1.6620 1.2757 C 0 0 0 0 0 0 -5.4150 -2.7806 1.8612 C 0 0 0 0 0 0 -6.4148 -2.6134 2.8400 C 0 0 0 0 0 0 -6.7996 -1.3181 3.2617 C 0 0 0 0 0 0 -6.1610 -0.2060 2.6835 C 0 0 0 0 0 0 -5.1631 -0.3740 1.7051 C 0 0 0 0 0 0 -7.7659 -1.0623 4.2105 O 0 0 0 0 0 0 -8.4136 -2.1643 4.8277 C 0 0 0 0 0 0 -9.4235 -1.6224 5.8408 C 0 0 0 0 0 0 -2.3056 0.0500 0.8236 O 0 5 0 0 0 0 -0.0153 -1.6529 0.8422 C 0 0 0 0 0 0 0.5949 -0.4565 0.4072 C 0 0 0 0 0 0 1.9201 -0.1542 0.7788 C 0 0 0 0 0 0 2.6471 -1.0504 1.5866 C 0 0 0 0 0 0 2.0443 -2.2452 2.0267 C 0 0 0 0 0 0 0.7175 -2.5446 1.6558 C 0 0 0 0 0 0 0.6916 -2.5713 -1.6177 H 0 0 0 0 0 0 0.6259 -4.2707 -1.1308 H 0 0 0 0 0 0 0.4468 -3.8158 -2.8212 H 0 0 0 0 0 0 -1.7398 -4.3416 -2.0534 H 0 0 0 0 0 0 -1.7030 -2.6158 -2.2541 H 0 0 0 0 0 0 -4.7070 -4.2898 -0.6697 H 0 0 0 0 0 0 -3.4483 -1.2657 -1.9361 H 0 0 0 0 0 0 -5.1264 -1.5635 -1.4697 H 0 0 0 0 0 0 -4.3112 -0.0832 -0.9901 H 0 0 0 0 0 0 -5.1531 -3.7868 1.5757 H 0 0 0 0 0 0 -6.8717 -3.4984 3.2543 H 0 0 0 0 0 0 -6.4347 0.7906 2.9973 H 0 0 0 0 0 0 -4.6807 0.5018 1.2913 H 0 0 0 0 0 0 -8.9312 -2.7686 4.0812 H 0 0 0 0 0 0 -7.6856 -2.7970 5.3379 H 0 0 0 0 0 0 -9.9486 -2.4346 6.3432 H 0 0 0 0 0 0 -8.9259 -1.0213 6.6022 H 0 0 0 0 0 0 -10.1666 -0.9931 5.3508 H 0 0 0 0 0 0 0.0297 0.2403 -0.1963 H 0 0 0 0 0 0 2.3690 0.7715 0.4493 H 0 0 0 0 0 0 3.6625 -0.8151 1.8761 H 0 0 0 0 0 0 2.5966 -2.9299 2.6538 H 0 0 0 0 0 0 0.2634 -3.4593 2.0040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M CHG 2 6 1 20 -1 M END > ZINC01132104 > 3_S_8_5_2_4 > 7_R_6_8_11_10 > 8_S_9_7_3 > 0.947705 > 7.58159e-05 > 1 > 3_S_8_5_2_4 > 7_R_6_8_11_10 > 8_S_9_7_3 > 3_S_8_5_2_4 > 7_R_6_8_11_10 > 8_S_9_7_3 > ZINC01132104-136 $$$$ ZINC01147750 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.0614 -2.8957 0.4600 C 0 0 0 0 0 0 -0.3904 -1.4388 0.8088 C 0 0 0 0 0 0 0.2091 -0.4264 -0.1906 C 0 0 1 0 0 0 -0.0616 -0.6874 -1.2155 H 0 0 0 0 0 0 -0.2800 0.9439 0.0792 C 0 0 0 0 0 0 0.7245 1.7726 0.1847 N 0 3 0 0 0 0 2.0556 1.0790 -0.0818 C 0 0 1 0 0 0 1.6533 -0.3444 -0.0135 N 0 0 2 0 0 0 2.3057 -1.1333 -1.0611 O 0 0 0 0 0 0 2.5376 1.5092 -1.4902 C 0 0 0 0 0 0 3.1413 1.4133 0.9645 C 0 0 0 0 0 0 3.9235 0.3979 1.5639 C 0 0 0 0 0 0 4.9281 0.7154 2.4958 C 0 0 0 0 0 0 5.1844 2.0615 2.8515 C 0 0 0 0 0 0 4.4217 3.0895 2.2539 C 0 0 0 0 0 0 3.4193 2.7553 1.3100 C 0 0 0 0 0 0 4.7102 4.3858 2.6294 O 0 0 0 0 0 0 3.8686 5.4256 2.1519 C 0 0 0 0 0 0 6.1518 2.4409 3.7597 O 0 0 0 0 0 0 6.9285 1.4301 4.3826 C 0 0 0 0 0 0 0.6487 3.0203 0.1604 O 0 5 0 0 0 0 -1.6593 1.3816 0.1884 C 0 0 0 0 0 0 -2.0651 2.2530 1.2223 C 0 0 0 0 0 0 -3.4143 2.6422 1.3402 C 0 0 0 0 0 0 -4.3700 2.1578 0.4258 C 0 0 0 0 0 0 -3.9727 1.2891 -0.6096 C 0 0 0 0 0 0 -2.6220 0.9029 -0.7278 C 0 0 0 0 0 0 -0.5277 -3.5811 1.1677 H 0 0 0 0 0 0 -0.4123 -3.1536 -0.5390 H 0 0 0 0 0 0 1.0145 -3.0731 0.4914 H 0 0 0 0 0 0 -0.0411 -1.2223 1.8203 H 0 0 0 0 0 0 -1.4765 -1.3494 0.8371 H 0 0 0 0 0 0 2.1139 -0.6355 -1.8438 H 0 0 0 0 0 0 1.7959 1.2889 -2.2568 H 0 0 0 0 0 0 2.6878 2.5893 -1.5107 H 0 0 0 0 0 0 3.4888 1.0509 -1.7593 H 0 0 0 0 0 0 3.7674 -0.6410 1.3114 H 0 0 0 0 0 0 5.4920 -0.0983 2.9233 H 0 0 0 0 0 0 2.8411 3.5317 0.8335 H 0 0 0 0 0 0 3.9423 5.5316 1.0688 H 0 0 0 0 0 0 2.8264 5.2573 2.4280 H 0 0 0 0 0 0 4.1782 6.3712 2.5963 H 0 0 0 0 0 0 7.5048 0.8627 3.6507 H 0 0 0 0 0 0 7.6356 1.8942 5.0699 H 0 0 0 0 0 0 6.3048 0.7484 4.9622 H 0 0 0 0 0 0 -1.3297 2.6436 1.9117 H 0 0 0 0 0 0 -3.7080 3.3208 2.1280 H 0 0 0 0 0 0 -5.4046 2.4612 0.5140 H 0 0 0 0 0 0 -4.7028 0.9230 -1.3168 H 0 0 0 0 0 0 -2.3303 0.2415 -1.5285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M CHG 2 6 1 21 -1 M END > ZINC01147750 > 3_S_8_5_2_4 > 7_S_6_8_11_10 > 8_R_9_7_3 > 1.54394 > 0.000105511 > 1 > 3_S_8_5_2_4 > 7_S_6_8_11_10 > 8_R_9_7_3 > 3_S_8_5_2_4 > 7_S_6_8_11_10 > 8_R_9_7_3 > ZINC01147750-137 $$$$ ZINC01216516 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -0.2700 10.4114 -1.9816 C 0 0 0 0 0 0 -0.0034 9.8209 -0.7172 O 0 0 0 0 0 0 -0.0445 8.4491 -0.6153 C 0 0 0 0 0 0 0.2716 7.8952 0.6397 C 0 0 0 0 0 0 0.2554 6.5018 0.8390 C 0 0 0 0 0 0 -0.0825 5.6315 -0.2176 C 0 0 0 0 0 0 -0.3995 6.1832 -1.4771 C 0 0 0 0 0 0 -0.3821 7.5772 -1.6787 C 0 0 0 0 0 0 -0.1022 4.1769 -0.0091 C 0 0 0 0 0 0 0.9884 3.2263 0.1129 C 0 0 0 0 0 0 0.3670 2.0418 0.2952 N 0 0 0 0 0 0 0.7565 0.7743 0.4690 C 0 0 0 0 0 0 1.9659 0.0891 0.5575 C 0 0 0 0 0 0 1.8956 -1.3092 0.7473 C 0 0 0 0 0 0 0.6634 -1.9906 0.8425 C 0 0 0 0 0 0 -0.5480 -1.2803 0.7503 C 0 0 0 0 0 0 -0.5078 0.1141 0.5627 C 0 0 0 0 0 0 -1.5804 1.0204 0.4507 N 0 0 0 0 0 0 -0.9781 2.1775 0.2761 C 0 0 0 0 0 0 -1.2845 3.4763 0.1157 N 0 0 0 0 0 0 -2.6485 4.0045 0.0343 C 0 0 0 0 0 0 -3.4801 3.7460 1.3113 C 0 0 0 0 0 0 -4.9139 1.7875 0.7157 C 0 0 0 0 0 0 -5.0178 0.2603 0.8818 C 0 0 0 0 0 0 -5.1533 -0.0418 2.2655 O 0 0 0 0 0 0 -4.0273 0.3688 3.0319 C 0 0 0 0 0 0 -3.8928 1.8996 2.9349 C 0 0 0 0 0 0 0.4418 10.0761 -2.7371 H 0 0 0 0 0 0 -1.2845 10.1936 -2.3177 H 0 0 0 0 0 0 -0.1763 11.4943 -1.8996 H 0 0 0 0 0 0 0.5310 8.5540 1.4567 H 0 0 0 0 0 0 0.5007 6.1102 1.8159 H 0 0 0 0 0 0 -0.6606 5.5353 -2.3022 H 0 0 0 0 0 0 -0.6311 7.9554 -2.6590 H 0 0 0 0 0 0 2.0678 3.3147 0.0831 H 0 0 0 0 0 0 2.9226 0.5851 0.4842 H 0 0 0 0 0 0 2.8140 -1.8750 0.8179 H 0 0 0 0 0 0 0.6517 -3.0619 0.9825 H 0 0 0 0 0 0 -1.4907 -1.8008 0.8164 H 0 0 0 0 0 0 -2.6165 5.0794 -0.1422 H 0 0 0 0 0 0 -3.1286 3.5759 -0.8461 H 0 0 0 0 0 0 -2.9228 4.1390 2.1636 H 0 0 0 0 0 0 -4.4142 4.3097 1.2784 H 0 0 0 0 0 0 -5.8429 2.2631 1.0353 H 0 0 0 0 0 0 -4.7792 2.0246 -0.3402 H 0 0 0 0 0 0 -4.1458 -0.2467 0.4645 H 0 0 0 0 0 0 -5.8902 -0.1190 0.3487 H 0 0 0 0 0 0 -3.1235 -0.1326 2.6804 H 0 0 0 0 0 0 -4.1746 0.0674 4.0696 H 0 0 0 0 0 0 -3.0086 2.2170 3.4902 H 0 0 0 0 0 0 -4.7555 2.3857 3.3941 H 0 0 0 0 0 0 -3.7744 2.3043 1.5136 N 0 3 0 0 0 0 -2.9448 1.8120 1.1606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01216516 > 51.5319 > 9.56566e-05 > 1 > ZINC01216516-138 $$$$ ZINC01225274 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.5874 11.2662 5.4876 C 0 0 0 0 0 0 0.9399 10.0638 5.0926 O 0 0 0 0 0 0 -0.1621 9.6436 5.8157 C 0 0 0 0 0 0 -0.7316 10.4080 6.8668 C 0 0 0 0 0 0 -1.8784 9.9584 7.5467 C 0 0 0 0 0 0 -2.4776 8.7403 7.1856 C 0 0 0 0 0 0 -1.9245 7.9705 6.1475 C 0 0 0 0 0 0 -0.7676 8.4052 5.4643 C 0 0 0 0 0 0 -0.2650 7.6267 4.4752 N 0 0 0 0 0 0 1.1470 7.2691 4.3864 C 0 0 0 0 0 0 1.7371 7.7161 3.0395 C 0 0 0 0 0 0 -0.5172 7.5626 2.0256 C 0 0 0 0 0 0 -1.0945 7.1278 3.3845 C 0 0 0 0 0 0 1.5060 7.5366 0.5814 C 0 0 0 0 0 0 1.0193 6.5831 -0.4571 C 0 0 0 0 0 0 0.4012 6.6924 -1.6720 C 0 0 0 0 0 0 0.1044 5.3603 -2.0858 C 0 0 0 0 0 0 0.5424 4.5355 -1.0874 C 0 0 0 0 0 0 1.1608 5.2765 -0.1263 O 0 0 0 0 0 0 0.4791 3.0976 -0.8636 C 0 0 0 0 0 0 0.6248 2.2254 -1.9663 C 0 0 0 0 0 0 0.6101 0.8299 -1.7874 C 0 0 0 0 0 0 0.4517 0.2872 -0.5007 C 0 0 0 0 0 0 0.2958 1.1426 0.6053 C 0 0 0 0 0 0 0.2930 2.5446 0.4386 C 0 0 0 0 0 0 0.0952 3.3962 1.6292 N 0 3 0 0 0 0 -0.7165 4.3182 1.5680 O 0 0 0 0 0 0 0.8082 3.2003 2.6048 O 0 5 0 0 0 0 1.9411 11.2109 6.5182 H 0 0 0 0 0 0 2.4568 11.4335 4.8520 H 0 0 0 0 0 0 0.9297 12.1295 5.3762 H 0 0 0 0 0 0 -0.3137 11.3545 7.1730 H 0 0 0 0 0 0 -2.3009 10.5516 8.3459 H 0 0 0 0 0 0 -3.3577 8.3936 7.7087 H 0 0 0 0 0 0 -2.3888 7.0288 5.8943 H 0 0 0 0 0 0 1.2379 6.1871 4.5002 H 0 0 0 0 0 0 1.7132 7.7011 5.2140 H 0 0 0 0 0 0 2.7643 7.3561 2.9628 H 0 0 0 0 0 0 1.7796 8.8056 2.9950 H 0 0 0 0 0 0 -0.6336 8.6423 1.9141 H 0 0 0 0 0 0 -1.0966 7.0982 1.2261 H 0 0 0 0 0 0 -1.1534 6.0405 3.4549 H 0 0 0 0 0 0 -2.1181 7.4965 3.4780 H 0 0 0 0 0 0 2.5945 7.4691 0.6237 H 0 0 0 0 0 0 1.2696 8.5660 0.3061 H 0 0 0 0 0 0 0.1642 7.6091 -2.1949 H 0 0 0 0 0 0 -0.4038 5.0398 -2.9843 H 0 0 0 0 0 0 0.7644 2.6193 -2.9639 H 0 0 0 0 0 0 0.7280 0.1724 -2.6380 H 0 0 0 0 0 0 0.4462 -0.7849 -0.3631 H 0 0 0 0 0 0 0.1668 0.7199 1.5919 H 0 0 0 0 0 0 0.9233 7.2044 1.9065 N 0 3 0 0 0 0 0.9492 6.1965 1.9892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 52 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 52 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 52 53 1 0 0 0 M CHG 3 26 1 28 -1 52 1 M END > ZINC01225274 > 43.7474 > 6.29974e-05 > 1 > ZINC01225274-139 $$$$ ZINC01225295 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.9737 3.1038 -9.9194 C 0 0 0 0 0 0 -4.5346 2.2576 -8.7822 C 0 0 0 0 0 0 -5.4912 1.5195 -9.0068 O 0 0 0 0 0 0 -3.8875 2.3696 -7.4415 C 0 0 0 0 0 0 -4.4042 1.6170 -6.3642 C 0 0 0 0 0 0 -3.8227 1.6963 -5.0844 C 0 0 0 0 0 0 -2.7060 2.5295 -4.8504 C 0 0 0 0 0 0 -2.1863 3.2803 -5.9293 C 0 0 0 0 0 0 -2.7696 3.2042 -7.2100 C 0 0 0 0 0 0 -2.1426 2.6026 -3.6186 N 0 0 0 0 0 0 -0.7022 2.7633 -3.4246 C 0 0 0 0 0 0 -0.1670 1.7850 -2.3639 C 0 0 0 0 0 0 -2.4068 1.6514 -1.3432 C 0 0 0 0 0 0 -2.9405 2.6394 -2.3926 C 0 0 0 0 0 0 -0.3929 1.0089 -0.0316 C 0 0 0 0 0 0 -0.9384 1.4087 1.3260 C 0 0 0 0 0 0 -0.4235 2.5419 1.9906 C 0 0 0 0 0 0 -0.9424 2.9250 3.2429 C 0 0 0 0 0 0 -1.9815 2.1799 3.8501 C 0 0 0 0 0 0 -2.4848 1.0420 3.1804 C 0 0 0 0 0 0 -1.9667 0.6550 1.9300 C 0 0 0 0 0 0 -2.5550 2.5552 5.1777 C 0 0 0 0 0 0 -3.4736 1.9364 5.7148 O 0 0 0 0 0 0 -1.9688 3.6372 5.7181 O 0 0 0 0 0 0 -2.4077 4.1021 6.9839 C 0 0 0 0 0 0 -2.9360 2.8374 -10.1172 H 0 0 0 0 0 0 -4.5496 2.9346 -10.8293 H 0 0 0 0 0 0 -4.0313 4.1630 -9.6708 H 0 0 0 0 0 0 -5.2564 0.9686 -6.5193 H 0 0 0 0 0 0 -4.2437 1.0897 -4.2974 H 0 0 0 0 0 0 -1.3450 3.9426 -5.7893 H 0 0 0 0 0 0 -2.3454 3.7997 -8.0051 H 0 0 0 0 0 0 -0.4976 3.7962 -3.1366 H 0 0 0 0 0 0 -0.1647 2.5918 -4.3594 H 0 0 0 0 0 0 0.8843 2.0048 -2.1700 H 0 0 0 0 0 0 -0.2085 0.7661 -2.7547 H 0 0 0 0 0 0 -2.5807 0.6272 -1.6785 H 0 0 0 0 0 0 -2.9750 1.7822 -0.4214 H 0 0 0 0 0 0 -2.9102 3.6565 -1.9974 H 0 0 0 0 0 0 -3.9954 2.4405 -2.5875 H 0 0 0 0 0 0 -0.5989 -0.0444 -0.2326 H 0 0 0 0 0 0 0.6937 1.1088 0.0043 H 0 0 0 0 0 0 0.3784 3.1260 1.5610 H 0 0 0 0 0 0 -0.5303 3.7943 3.7377 H 0 0 0 0 0 0 -3.2726 0.4548 3.6351 H 0 0 0 0 0 0 -2.3690 -0.2268 1.4503 H 0 0 0 0 0 0 -3.4622 4.3799 6.9523 H 0 0 0 0 0 0 -2.2736 3.3349 7.7478 H 0 0 0 0 0 0 -1.8329 4.9799 7.2786 H 0 0 0 0 0 0 -0.9536 1.8637 -1.1064 N 0 3 0 0 0 0 -0.8703 2.8164 -0.7834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 50 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01225295 > 45.9017 > 6.42747e-05 > 1 > ZINC01225295-140 $$$$ ZINC01225302 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.0353 7.5945 8.8698 C 0 0 0 0 0 0 -1.1539 8.3780 7.5779 C 0 0 0 0 0 0 -1.8971 9.5728 7.5441 C 0 0 0 0 0 0 -2.0049 10.3007 6.3453 C 0 0 0 0 0 0 -1.3733 9.8457 5.1686 C 0 0 0 0 0 0 -0.6297 8.6377 5.1954 C 0 0 0 0 0 0 -0.5215 7.9171 6.4061 C 0 0 0 0 0 0 -0.0272 8.1607 4.0830 N 0 0 0 0 0 0 1.3699 7.7409 4.1150 C 0 0 0 0 0 0 2.0407 7.9436 2.7476 C 0 0 0 0 0 0 -0.1598 7.7564 1.6401 C 0 0 0 0 0 0 -0.8341 7.5839 3.0119 C 0 0 0 0 0 0 1.9190 7.3426 0.3431 C 0 0 0 0 0 0 1.4850 6.1792 -0.4807 C 0 0 0 0 0 0 0.8782 6.0052 -1.6937 C 0 0 0 0 0 0 0.6161 4.6076 -1.8056 C 0 0 0 0 0 0 1.0631 4.0331 -0.6480 C 0 0 0 0 0 0 1.6655 4.9799 0.1215 O 0 0 0 0 0 0 1.0172 2.6824 -0.1044 C 0 0 0 0 0 0 1.1523 1.5880 -0.9891 C 0 0 0 0 0 0 1.1513 0.2665 -0.5070 C 0 0 0 0 0 0 1.0173 0.0206 0.8699 C 0 0 0 0 0 0 0.8729 1.0984 1.7621 C 0 0 0 0 0 0 0.8569 2.4302 1.2923 C 0 0 0 0 0 0 0.6743 3.5190 2.2763 N 0 3 0 0 0 0 -0.1146 4.4283 2.0201 O 0 0 0 0 0 0 1.3722 3.5118 3.2819 O 0 5 0 0 0 0 -1.4921 10.6907 3.9107 C 0 0 0 0 0 0 -0.1699 7.9342 9.4393 H 0 0 0 0 0 0 -1.9240 7.7262 9.4882 H 0 0 0 0 0 0 -0.9209 6.5280 8.6733 H 0 0 0 0 0 0 -2.3854 9.9383 8.4370 H 0 0 0 0 0 0 -2.5741 11.2193 6.3390 H 0 0 0 0 0 0 0.0364 6.9933 6.4423 H 0 0 0 0 0 0 1.4202 6.6915 4.4132 H 0 0 0 0 0 0 1.9094 8.3064 4.8782 H 0 0 0 0 0 0 3.0511 7.5325 2.7820 H 0 0 0 0 0 0 2.1375 9.0109 2.5395 H 0 0 0 0 0 0 -0.1939 8.8080 1.3499 H 0 0 0 0 0 0 -0.7273 7.2021 0.8907 H 0 0 0 0 0 0 -0.9895 6.5266 3.2320 H 0 0 0 0 0 0 -1.8301 8.0298 2.9977 H 0 0 0 0 0 0 3.0028 7.2916 0.4614 H 0 0 0 0 0 0 1.7061 8.2851 -0.1646 H 0 0 0 0 0 0 0.6192 6.7795 -2.4033 H 0 0 0 0 0 0 0.1189 4.0861 -2.6114 H 0 0 0 0 0 0 1.2728 1.7517 -2.0514 H 0 0 0 0 0 0 1.2609 -0.5620 -1.1936 H 0 0 0 0 0 0 1.0223 -0.9947 1.2408 H 0 0 0 0 0 0 0.7635 0.9019 2.8195 H 0 0 0 0 0 0 -2.2839 10.3072 3.2683 H 0 0 0 0 0 0 -1.7329 11.7249 4.1590 H 0 0 0 0 0 0 -0.5561 10.6991 3.3533 H 0 0 0 0 0 0 1.2531 7.2937 1.6701 N 0 3 0 0 0 0 1.2000 6.3159 1.9282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 54 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 54 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 3 25 1 27 -1 54 1 M END > ZINC01225302 > 37.633 > 5.52126e-05 > 1 > ZINC01225302-141 $$$$ ZINC01225345 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.7988 2.4790 2.0159 C 0 0 0 0 0 0 -0.1072 1.4751 1.0919 C 0 0 0 0 0 0 -1.1015 0.6300 0.5297 O 0 0 0 0 0 0 -0.6990 -0.4156 -0.2815 C 0 0 0 0 0 0 0.6465 -0.6010 -0.6917 C 0 0 0 0 0 0 0.9990 -1.6567 -1.5526 C 0 0 0 0 0 0 0.0133 -2.5412 -2.0209 C 0 0 0 0 0 0 -1.3241 -2.3712 -1.6226 C 0 0 0 0 0 0 -1.6891 -1.3224 -0.7505 C 0 0 0 0 0 0 -2.9893 -1.2010 -0.3880 N 0 0 0 0 0 0 -3.4145 -1.0287 0.9982 C 0 0 0 0 0 0 -4.2105 0.2764 1.1727 C 0 0 0 0 0 0 -4.8377 0.1856 -1.2227 C 0 0 0 0 0 0 -4.0624 -1.1339 -1.3718 C 0 0 0 0 0 0 -6.1493 1.5886 0.3449 C 0 0 0 0 0 0 -7.0615 1.4172 1.5111 C 0 0 0 0 0 0 -7.2980 2.0884 2.6787 C 0 0 0 0 0 0 -8.2150 1.2832 3.4170 C 0 0 0 0 0 0 -8.4569 0.1721 2.6578 C 0 0 0 0 0 0 -7.8150 0.2927 1.4638 O 0 0 0 0 0 0 -9.2216 -1.0499 2.8683 C 0 0 0 0 0 0 -10.4342 -0.9790 3.5914 C 0 0 0 0 0 0 -11.2249 -2.1259 3.7874 C 0 0 0 0 0 0 -10.8142 -3.3617 3.2596 C 0 0 0 0 0 0 -9.6055 -3.4503 2.5454 C 0 0 0 0 0 0 -8.7934 -2.3112 2.3533 C 0 0 0 0 0 0 -7.5208 -2.4719 1.6182 N 0 3 0 0 0 0 -6.5017 -1.9523 2.0719 O 0 0 0 0 0 0 -7.5450 -3.0568 0.5432 O 0 5 0 0 0 0 -1.3304 1.9699 2.8198 H 0 0 0 0 0 0 -0.0693 3.1489 2.4725 H 0 0 0 0 0 0 -1.5135 3.0911 1.4663 H 0 0 0 0 0 0 0.6155 0.8901 1.6637 H 0 0 0 0 0 0 0.4285 2.0099 0.3060 H 0 0 0 0 0 0 1.4361 0.0590 -0.3676 H 0 0 0 0 0 0 2.0286 -1.7861 -1.8564 H 0 0 0 0 0 0 0.2839 -3.3534 -2.6809 H 0 0 0 0 0 0 -2.0665 -3.0700 -1.9792 H 0 0 0 0 0 0 -4.0243 -1.8886 1.2796 H 0 0 0 0 0 0 -2.5578 -1.0448 1.6748 H 0 0 0 0 0 0 -3.5435 1.1326 1.0641 H 0 0 0 0 0 0 -4.6101 0.3166 2.1871 H 0 0 0 0 0 0 -4.1954 1.0212 -1.5080 H 0 0 0 0 0 0 -5.6837 0.1835 -1.9121 H 0 0 0 0 0 0 -3.6625 -1.2099 -2.3851 H 0 0 0 0 0 0 -4.7250 -1.9911 -1.2359 H 0 0 0 0 0 0 -5.5258 2.4768 0.4624 H 0 0 0 0 0 0 -6.7593 1.7527 -0.5452 H 0 0 0 0 0 0 -6.8497 3.0229 2.9881 H 0 0 0 0 0 0 -8.6171 1.4666 4.4034 H 0 0 0 0 0 0 -10.7797 -0.0364 3.9939 H 0 0 0 0 0 0 -12.1534 -2.0576 4.3379 H 0 0 0 0 0 0 -11.4247 -4.2417 3.4054 H 0 0 0 0 0 0 -9.2917 -4.4053 2.1476 H 0 0 0 0 0 0 -5.3093 0.3757 0.1740 N 0 3 0 0 0 0 -5.9056 -0.4186 0.3681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 55 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 55 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 55 56 1 0 0 0 M CHG 3 27 1 29 -1 55 1 M END > ZINC01225345 > 41.1391 > 6.24457e-05 > 1 > ZINC01225345-142 $$$$ ZINC01225398 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.3730 2.9500 1.8503 C 0 0 0 0 0 0 -0.3351 2.0616 1.1620 C 0 0 0 0 0 0 -1.0013 0.9170 0.6470 O 0 0 0 0 0 0 -0.2471 -0.0725 0.0431 C 0 0 0 0 0 0 1.1439 0.0587 -0.2032 C 0 0 0 0 0 0 1.8591 -0.9597 -0.8599 C 0 0 0 0 0 0 1.1960 -2.1229 -1.2849 C 0 0 0 0 0 0 -0.1820 -2.2682 -1.0470 C 0 0 0 0 0 0 -0.9088 -1.2587 -0.3788 C 0 0 0 0 0 0 -2.2344 -1.4458 -0.1661 N 0 0 0 0 0 0 -2.8659 -1.2239 1.1321 C 0 0 0 0 0 0 -3.9680 -0.1551 1.0389 C 0 0 0 0 0 0 -4.2384 -0.6681 -1.3639 C 0 0 0 0 0 0 -3.1487 -1.7486 -1.2603 C 0 0 0 0 0 0 -6.0473 0.4978 -0.1578 C 0 0 0 0 0 0 -6.9622 0.4010 1.0482 C 0 0 0 0 0 0 -7.9071 -0.6429 1.1390 C 0 0 0 0 0 0 -8.7442 -0.7440 2.2675 C 0 0 0 0 0 0 -8.6506 0.1978 3.3200 C 0 0 0 0 0 0 -7.7066 1.2441 3.2160 C 0 0 0 0 0 0 -6.8703 1.3493 2.0885 C 0 0 0 0 0 0 -9.5227 0.1229 4.5308 C 0 0 0 0 0 0 -9.4451 0.9170 5.4682 O 0 0 0 0 0 0 -10.3928 -0.9008 4.4910 O 0 0 0 0 0 0 -11.2901 -1.0884 5.5728 C 0 0 0 0 0 0 -2.1408 3.2741 1.1481 H 0 0 0 0 0 0 -1.8598 2.4217 2.6700 H 0 0 0 0 0 0 -0.9029 3.8429 2.2640 H 0 0 0 0 0 0 0.4305 1.7685 1.8825 H 0 0 0 0 0 0 0.1464 2.6183 0.3564 H 0 0 0 0 0 0 1.6938 0.9383 0.0940 H 0 0 0 0 0 0 2.9190 -0.8460 -1.0406 H 0 0 0 0 0 0 1.7455 -2.9058 -1.7885 H 0 0 0 0 0 0 -0.6726 -3.1755 -1.3671 H 0 0 0 0 0 0 -3.2854 -2.1700 1.4782 H 0 0 0 0 0 0 -2.1252 -0.9400 1.8826 H 0 0 0 0 0 0 -3.5247 0.8267 0.8674 H 0 0 0 0 0 0 -4.4812 -0.1017 1.9996 H 0 0 0 0 0 0 -3.7881 0.2725 -1.6882 H 0 0 0 0 0 0 -4.9585 -0.9553 -2.1320 H 0 0 0 0 0 0 -2.6076 -1.8110 -2.2069 H 0 0 0 0 0 0 -3.5906 -2.7324 -1.0931 H 0 0 0 0 0 0 -5.6689 1.5160 -0.2699 H 0 0 0 0 0 0 -6.6454 0.2920 -1.0475 H 0 0 0 0 0 0 -8.0124 -1.3720 0.3476 H 0 0 0 0 0 0 -9.4648 -1.5494 2.3151 H 0 0 0 0 0 0 -7.6281 1.9786 4.0074 H 0 0 0 0 0 0 -6.1647 2.1673 2.0376 H 0 0 0 0 0 0 -10.7475 -1.2589 6.5037 H 0 0 0 0 0 0 -11.9330 -0.2164 5.7005 H 0 0 0 0 0 0 -11.9246 -1.9544 5.3850 H 0 0 0 0 0 0 -4.9234 -0.4648 -0.0600 N 0 3 0 0 0 0 -5.3289 -1.3560 0.1836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 52 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 52 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01225398 > 41.8234 > 9.44896e-05 > 1 > ZINC01225398-143 $$$$ ZINC01227048 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.0041 3.7106 -0.8676 C 0 0 0 0 0 0 -0.0492 2.6098 -0.4026 C 0 0 0 0 0 0 -0.8098 1.4349 -0.1568 O 0 0 0 0 0 0 -0.1432 0.2801 0.2111 C 0 0 0 0 0 0 1.2512 0.2425 0.4706 C 0 0 0 0 0 0 1.8761 -0.9486 0.8833 C 0 0 0 0 0 0 1.1182 -2.1199 1.0476 C 0 0 0 0 0 0 -0.2642 -2.0991 0.7930 C 0 0 0 0 0 0 -0.9014 -0.9130 0.3675 C 0 0 0 0 0 0 -2.2352 -0.9421 0.1277 N 0 0 0 0 0 0 -3.1836 -1.4247 1.1244 C 0 0 0 0 0 0 -4.2075 -0.3303 1.4715 C 0 0 0 0 0 0 -3.8555 0.7019 -0.7489 C 0 0 0 0 0 0 -2.8334 -0.3953 -1.0869 C 0 0 0 0 0 0 -5.9188 1.2146 0.5033 C 0 0 0 0 0 0 -7.0762 0.6681 1.3398 C 0 0 0 0 0 0 -7.1364 1.0447 2.7065 C 0 0 0 0 0 0 -8.2149 0.5909 3.4776 C 0 0 0 0 0 0 -9.2079 -0.1951 2.9403 C 0 0 0 0 0 0 -9.1866 -0.5871 1.5955 C 0 0 0 0 0 0 -8.1068 -0.1621 0.7811 C 0 0 0 0 0 0 -8.0756 -0.6121 -0.6233 N 0 3 0 0 0 0 -9.1334 -0.6844 -1.2303 O 0 0 0 0 0 0 -6.9799 -0.8963 -1.1025 O 0 5 0 0 0 0 -10.1242 -0.4864 3.8958 O 0 0 0 0 0 0 -9.6839 0.1596 5.0639 C 0 0 0 0 0 0 -8.4739 0.8215 4.7875 O 0 0 0 0 0 0 -1.5191 3.4218 -1.7838 H 0 0 0 0 0 0 -1.7537 3.9279 -0.1070 H 0 0 0 0 0 0 -0.4593 4.6334 -1.0702 H 0 0 0 0 0 0 0.4634 2.9302 0.5059 H 0 0 0 0 0 0 0.7009 2.4271 -1.1741 H 0 0 0 0 0 0 1.8727 1.1187 0.3693 H 0 0 0 0 0 0 2.9397 -0.9623 1.0772 H 0 0 0 0 0 0 1.5984 -3.0354 1.3634 H 0 0 0 0 0 0 -0.8284 -3.0126 0.9096 H 0 0 0 0 0 0 -3.6839 -2.3141 0.7370 H 0 0 0 0 0 0 -2.6626 -1.7357 2.0326 H 0 0 0 0 0 0 -3.7099 0.4775 2.0117 H 0 0 0 0 0 0 -4.9517 -0.7517 2.1481 H 0 0 0 0 0 0 -3.3442 1.5804 -0.3524 H 0 0 0 0 0 0 -4.3581 1.0170 -1.6649 H 0 0 0 0 0 0 -2.0659 -0.0066 -1.7594 H 0 0 0 0 0 0 -3.3168 -1.2085 -1.6315 H 0 0 0 0 0 0 -5.4848 2.0849 0.9998 H 0 0 0 0 0 0 -6.3207 1.5879 -0.4408 H 0 0 0 0 0 0 -6.3891 1.6777 3.1643 H 0 0 0 0 0 0 -9.9773 -1.2077 1.1966 H 0 0 0 0 0 0 -10.4343 0.8830 5.3878 H 0 0 0 0 0 0 -9.5325 -0.5748 5.8567 H 0 0 0 0 0 0 -4.8488 0.2161 0.2437 N 0 3 0 0 0 0 -5.3011 -0.5670 -0.2149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 51 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 51 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 3 22 1 24 -1 51 1 M END > ZINC01227048 > 50.2151 > 9.07246e-05 > 1 > ZINC01227048-144 $$$$ ZINC01229256 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.2777 8.3504 9.4632 C 0 0 0 0 0 0 -5.9994 7.0020 8.8084 C 0 0 0 0 0 0 -6.5122 5.9925 9.2862 O 0 0 0 0 0 0 -5.1101 6.9765 7.6097 C 0 0 0 0 0 0 -4.8140 5.7377 7.0001 C 0 0 0 0 0 0 -3.9783 5.6720 5.8688 C 0 0 0 0 0 0 -3.4197 6.8459 5.3161 C 0 0 0 0 0 0 -3.7186 8.0865 5.9239 C 0 0 0 0 0 0 -4.5522 8.1532 7.0583 C 0 0 0 0 0 0 -2.6187 6.7836 4.2232 N 0 0 0 0 0 0 -2.6177 7.8195 3.1904 C 0 0 0 0 0 0 -2.6929 7.2058 1.7810 C 0 0 0 0 0 0 -1.7097 5.1092 2.6366 C 0 0 0 0 0 0 -1.6204 5.7291 4.0397 C 0 0 0 0 0 0 -1.6127 5.6329 0.2089 C 0 0 0 0 0 0 -0.2900 4.9180 -0.0497 C 0 0 0 0 0 0 -0.1948 3.5099 -0.2468 C 0 0 0 0 0 0 -1.3208 2.6460 -0.2063 C 0 0 0 0 0 0 -1.1754 1.2599 -0.4057 C 0 0 0 0 0 0 0.0936 0.7086 -0.6483 C 0 0 0 0 0 0 1.2207 1.5462 -0.6892 C 0 0 0 0 0 0 1.0821 2.9347 -0.4883 C 0 0 0 0 0 0 2.2316 3.7435 -0.5280 C 0 0 0 0 0 0 2.1339 5.1270 -0.3151 C 0 0 0 0 0 0 0.8760 5.7236 -0.0684 C 0 0 0 0 0 0 0.7139 7.0696 0.1958 O 0 0 0 0 0 0 1.8300 7.9308 -0.0073 C 0 0 0 0 0 0 -6.7788 9.0180 8.7631 H 0 0 0 0 0 0 -6.9237 8.2173 10.3311 H 0 0 0 0 0 0 -5.3485 8.8114 9.7964 H 0 0 0 0 0 0 -5.2329 4.8249 7.4026 H 0 0 0 0 0 0 -3.7943 4.7037 5.4293 H 0 0 0 0 0 0 -3.2977 9.0053 5.5437 H 0 0 0 0 0 0 -4.7496 9.1209 7.4956 H 0 0 0 0 0 0 -1.7163 8.4254 3.2990 H 0 0 0 0 0 0 -3.4631 8.4980 3.3204 H 0 0 0 0 0 0 -2.5778 7.9960 1.0370 H 0 0 0 0 0 0 -3.6801 6.7663 1.6258 H 0 0 0 0 0 0 -2.6390 4.5449 2.5398 H 0 0 0 0 0 0 -0.8944 4.3947 2.5131 H 0 0 0 0 0 0 -0.6318 6.1664 4.1913 H 0 0 0 0 0 0 -1.7076 4.9494 4.7977 H 0 0 0 0 0 0 -1.6680 6.4603 -0.5012 H 0 0 0 0 0 0 -2.4961 5.0339 0.0034 H 0 0 0 0 0 0 -2.3239 2.9928 -0.0275 H 0 0 0 0 0 0 -2.0410 0.6124 -0.3775 H 0 0 0 0 0 0 0.2037 -0.3557 -0.8048 H 0 0 0 0 0 0 2.1935 1.1131 -0.8766 H 0 0 0 0 0 0 3.2013 3.3029 -0.7146 H 0 0 0 0 0 0 3.0476 5.7024 -0.3396 H 0 0 0 0 0 0 2.6307 7.7224 0.7037 H 0 0 0 0 0 0 2.2207 7.8497 -1.0231 H 0 0 0 0 0 0 1.5217 8.9657 0.1421 H 0 0 0 0 0 0 -1.6530 6.1641 1.5909 N 0 3 0 0 0 0 -0.7644 6.6340 1.7087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 54 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 54 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01229256 > 44.7375 > 6.91358e-05 > 1 > ZINC01229256-145 $$$$ ZINC01229258 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.0627 -9.9247 -8.8434 C 0 0 0 0 0 0 -3.8213 -8.9798 -7.9184 C 0 0 0 0 0 0 -5.0449 -8.9121 -8.0117 O 0 0 0 0 0 0 -3.0323 -8.1774 -6.9374 C 0 0 0 0 0 0 -3.7074 -7.2732 -6.0885 C 0 0 0 0 0 0 -2.9986 -6.4977 -5.1512 C 0 0 0 0 0 0 -1.5950 -6.6097 -5.0372 C 0 0 0 0 0 0 -0.9192 -7.5173 -5.8842 C 0 0 0 0 0 0 -1.6273 -8.2916 -6.8251 C 0 0 0 0 0 0 -0.9126 -5.8659 -4.1308 N 0 0 0 0 0 0 0.2651 -6.3741 -3.4286 C 0 0 0 0 0 0 0.1949 -6.0680 -1.9220 C 0 0 0 0 0 0 -1.3094 -4.1663 -2.3694 C 0 0 0 0 0 0 -1.2277 -4.4598 -3.8756 C 0 0 0 0 0 0 -0.0379 -4.2786 -0.2329 C 0 0 0 0 0 0 0.1025 -2.7755 -0.0458 C 0 0 0 0 0 0 -1.0216 -2.0459 0.3933 C 0 0 0 0 0 0 -0.9610 -0.6495 0.5346 C 0 0 0 0 0 0 0.2289 0.0542 0.2354 C 0 0 0 0 0 0 1.3634 -0.6753 -0.1975 C 0 0 0 0 0 0 1.3143 -2.0916 -0.3300 C 0 0 0 0 0 0 2.4810 -2.7831 -0.7472 C 0 0 0 0 0 0 3.6656 -2.0836 -1.0418 C 0 0 0 0 0 0 3.7045 -0.6850 -0.9221 C 0 0 0 0 0 0 2.5602 0.0132 -0.4994 C 0 0 0 0 0 0 0.3423 1.4256 0.3416 O 0 0 0 0 0 0 -0.7538 2.1671 0.8588 C 0 0 0 0 0 0 -2.5355 -10.6827 -8.2652 H 0 0 0 0 0 0 -3.7588 -10.4288 -9.5140 H 0 0 0 0 0 0 -2.3455 -9.3714 -9.4487 H 0 0 0 0 0 0 -4.7826 -7.1725 -6.1542 H 0 0 0 0 0 0 -3.5609 -5.8325 -4.5141 H 0 0 0 0 0 0 0.1548 -7.6205 -5.8417 H 0 0 0 0 0 0 -1.0713 -8.9681 -7.4577 H 0 0 0 0 0 0 1.1589 -5.9312 -3.8720 H 0 0 0 0 0 0 0.3580 -7.4540 -3.5611 H 0 0 0 0 0 0 1.1339 -6.3633 -1.4507 H 0 0 0 0 0 0 -0.5911 -6.6716 -1.4634 H 0 0 0 0 0 0 -2.1838 -4.6621 -1.9435 H 0 0 0 0 0 0 -1.4549 -3.0943 -2.2293 H 0 0 0 0 0 0 -0.4483 -3.8477 -4.3336 H 0 0 0 0 0 0 -2.1542 -4.1551 -4.3646 H 0 0 0 0 0 0 0.7961 -4.7711 0.2697 H 0 0 0 0 0 0 -0.9380 -4.6446 0.2652 H 0 0 0 0 0 0 -1.9512 -2.5455 0.6281 H 0 0 0 0 0 0 -1.8480 -0.1348 0.8731 H 0 0 0 0 0 0 2.5189 -3.8563 -0.8343 H 0 0 0 0 0 0 4.5545 -2.6159 -1.3510 H 0 0 0 0 0 0 4.6145 -0.1440 -1.1428 H 0 0 0 0 0 0 2.6134 1.0888 -0.4035 H 0 0 0 0 0 0 -0.4801 3.2209 0.9131 H 0 0 0 0 0 0 -1.6293 2.0889 0.2130 H 0 0 0 0 0 0 -1.0157 1.8439 1.8672 H 0 0 0 0 0 0 -0.0790 -4.6297 -1.6744 N 0 3 0 0 0 0 0.6776 -4.1209 -2.1093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 54 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 54 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01229258 > 55.8935 > 0.000107116 > 1 > ZINC01229258-146 $$$$ ZINC01231024 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -2.0796 11.8733 -6.1709 C 0 0 0 0 0 0 -1.5126 11.3634 -4.8562 C 0 0 0 0 0 0 -1.2826 9.9778 -4.7165 C 0 0 0 0 0 0 -0.7596 9.4357 -3.5275 C 0 0 0 0 0 0 -0.4623 10.3099 -2.4559 C 0 0 0 0 0 0 -0.6883 11.6921 -2.5863 C 0 0 0 0 0 0 -1.2127 12.2372 -3.7787 C 0 0 0 0 0 0 -1.4366 13.7490 -3.8611 C 0 0 0 0 0 0 -2.4724 14.2198 -2.8285 C 0 0 0 0 0 0 -0.1143 14.5200 -3.7281 C 0 0 0 0 0 0 -0.5719 8.0711 -3.4938 O 0 0 0 0 0 0 -0.0551 7.4935 -2.3068 C 0 0 0 0 0 0 0.0359 5.9846 -2.5706 C 0 0 2 0 0 0 -0.9025 5.6406 -3.0102 H 0 0 0 0 0 0 0.3713 5.1653 -1.3126 C 0 0 0 0 0 0 1.8511 3.2335 -0.7965 C 0 0 0 0 0 0 2.4119 1.9123 -1.3522 C 0 0 0 0 0 0 1.3420 0.9876 -1.7290 N 0 0 0 0 0 0 0.3165 1.5554 -2.6052 C 0 0 0 0 0 0 -0.2529 2.8633 -2.0330 C 0 0 0 0 0 0 1.3923 -0.3364 -1.4364 C 0 0 0 0 0 0 2.6285 -1.0238 -1.4067 C 0 0 0 0 0 0 2.6798 -2.3977 -1.1011 C 0 0 0 0 0 0 1.4957 -3.1027 -0.8186 C 0 0 0 0 0 0 0.2603 -2.4304 -0.8431 C 0 0 0 0 0 0 0.2091 -1.0568 -1.1506 C 0 0 0 0 0 0 1.0935 5.7521 -3.4839 O 0 0 0 0 0 0 -3.0364 12.3704 -6.0080 H 0 0 0 0 0 0 -1.3915 12.5796 -6.6363 H 0 0 0 0 0 0 -2.2468 11.0613 -6.8789 H 0 0 0 0 0 0 -1.5114 9.3129 -5.5364 H 0 0 0 0 0 0 -0.0598 9.9550 -1.5206 H 0 0 0 0 0 0 -0.4541 12.3422 -1.7561 H 0 0 0 0 0 0 -1.8419 14.0099 -4.8366 H 0 0 0 0 0 0 -2.1389 14.0440 -1.8059 H 0 0 0 0 0 0 -2.6697 15.2874 -2.9301 H 0 0 0 0 0 0 -3.4202 13.6978 -2.9634 H 0 0 0 0 0 0 0.5956 14.2089 -4.4952 H 0 0 0 0 0 0 -0.2725 15.5926 -3.8446 H 0 0 0 0 0 0 0.3553 14.3615 -2.7574 H 0 0 0 0 0 0 -0.7400 7.6862 -1.4789 H 0 0 0 0 0 0 0.9215 7.9088 -2.0500 H 0 0 0 0 0 0 -0.4776 5.1097 -0.6286 H 0 0 0 0 0 0 1.1694 5.6797 -0.7737 H 0 0 0 0 0 0 1.3970 3.0571 0.1804 H 0 0 0 0 0 0 2.6741 3.9336 -0.6425 H 0 0 0 0 0 0 3.0603 1.4646 -0.5964 H 0 0 0 0 0 0 3.0391 2.0996 -2.2258 H 0 0 0 0 0 0 0.7694 1.7420 -3.5808 H 0 0 0 0 0 0 -0.4933 0.8495 -2.7941 H 0 0 0 0 0 0 -0.8303 2.6492 -1.1317 H 0 0 0 0 0 0 -0.9436 3.2983 -2.7563 H 0 0 0 0 0 0 3.5537 -0.5172 -1.6361 H 0 0 0 0 0 0 3.6292 -2.9139 -1.0880 H 0 0 0 0 0 0 1.5353 -4.1577 -0.5844 H 0 0 0 0 0 0 -0.6494 -2.9706 -0.6228 H 0 0 0 0 0 0 -0.7533 -0.5690 -1.1433 H 0 0 0 0 0 0 1.0151 6.4078 -4.1747 H 0 0 0 0 0 0 0.8395 3.8164 -1.7125 N 0 3 0 0 0 0 1.3171 4.0152 -2.5885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 59 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 59 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC01231024 > 13_S_27_12_15_14 > 37.8756 > 6.84882e-05 > 1 > 13_S_27_12_15_14 > 13_S_27_12_15_14 > ZINC01231024-147 $$$$ ZINC01234002 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.5249 4.5021 3.9909 C 0 0 0 0 0 0 5.0609 3.2002 3.4620 C 0 0 0 0 0 0 6.3100 2.9168 2.9677 C 0 0 0 0 0 0 6.3372 1.5298 2.5949 C 0 0 0 0 0 0 7.3180 0.6553 2.0670 C 0 0 0 0 0 0 7.0412 -0.6970 1.8116 C 0 0 0 0 0 0 5.7602 -1.2103 2.0587 C 0 0 0 0 0 0 4.7396 -0.3772 2.5710 C 0 0 0 0 0 0 5.0397 0.9859 2.8609 C 0 0 0 0 0 0 4.2965 2.0316 3.4275 N 0 0 0 0 0 0 2.9866 1.9451 3.9324 C 0 0 0 0 0 0 1.8792 2.1834 3.0952 C 0 0 0 0 0 0 0.5729 2.0567 3.6065 C 0 0 0 0 0 0 0.3671 1.7068 4.9643 C 0 0 0 0 0 0 1.4856 1.5065 5.7975 C 0 0 0 0 0 0 2.7921 1.6268 5.2902 C 0 0 0 0 0 0 -0.8695 1.5325 5.5392 O 0 0 0 0 0 0 -2.0147 1.9540 4.8098 C 0 0 0 0 0 0 3.3350 -0.9601 2.7358 C 0 0 0 0 0 0 1.5897 -1.8230 4.2379 C 0 0 0 0 0 0 1.2172 -2.1682 5.6908 C 0 0 0 0 0 0 2.1589 -3.2339 6.2643 C 0 0 0 0 0 0 3.6169 -2.7815 6.1159 C 0 0 0 0 0 0 3.9457 -2.4289 4.6542 C 0 0 0 0 0 0 5.5165 -2.5285 1.8156 O 0 0 0 0 0 0 7.4278 3.8046 2.8488 N 0 3 0 0 0 0 8.2965 3.5240 2.0319 O 0 0 0 0 0 0 7.4534 4.7890 3.5778 O 0 5 0 0 0 0 3.4381 4.5610 3.9386 H 0 0 0 0 0 0 4.8202 4.6483 5.0303 H 0 0 0 0 0 0 4.9102 5.3462 3.4178 H 0 0 0 0 0 0 8.3103 1.0328 1.8579 H 0 0 0 0 0 0 7.8306 -1.3238 1.4173 H 0 0 0 0 0 0 2.0265 2.4607 2.0602 H 0 0 0 0 0 0 -0.2569 2.2377 2.9388 H 0 0 0 0 0 0 1.3313 1.2735 6.8424 H 0 0 0 0 0 0 3.6393 1.4953 5.9497 H 0 0 0 0 0 0 -2.8998 1.8499 5.4376 H 0 0 0 0 0 0 -1.9408 3.0028 4.5180 H 0 0 0 0 0 0 -2.1693 1.3419 3.9205 H 0 0 0 0 0 0 3.1948 -1.8031 2.0574 H 0 0 0 0 0 0 2.6103 -0.2283 2.3871 H 0 0 0 0 0 0 1.4120 -2.6886 3.5965 H 0 0 0 0 0 0 0.9323 -1.0292 3.8790 H 0 0 0 0 0 0 0.1860 -2.5236 5.7354 H 0 0 0 0 0 0 1.2510 -1.2738 6.3140 H 0 0 0 0 0 0 1.9253 -3.4190 7.3146 H 0 0 0 0 0 0 2.0085 -4.1830 5.7463 H 0 0 0 0 0 0 3.8045 -1.9208 6.7604 H 0 0 0 0 0 0 4.2851 -3.5707 6.4659 H 0 0 0 0 0 0 3.8997 -3.3247 4.0316 H 0 0 0 0 0 0 4.9756 -2.0731 4.6106 H 0 0 0 0 0 0 6.2250 -2.9642 1.3564 H 0 0 0 0 0 0 3.0117 -1.3979 4.1195 N 0 3 0 0 0 0 3.1119 -0.5800 4.7035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 54 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 54 55 1 0 0 0 M CHG 3 26 1 28 -1 54 1 M END > ZINC01234002 > 39.5579 > 6.73357e-05 > 1 > ZINC01234002-148 $$$$ ZINC01238143 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.4388 -0.1651 -0.7526 C 0 0 0 0 0 0 -1.5260 -0.6664 0.3834 C 0 0 0 0 0 0 -1.5121 -2.2049 0.3367 C 0 0 0 0 0 0 -2.1030 -0.2392 1.7470 C 0 0 0 0 0 0 -0.1318 -0.0733 0.2137 C 0 0 0 0 0 0 1.1526 -0.6789 0.0109 C 0 0 0 0 0 0 1.6943 -1.9995 -0.1262 C 0 0 0 0 0 0 3.0216 -2.1539 -0.3613 C 0 0 0 0 0 0 3.8932 -0.9650 -0.5001 C 0 0 0 0 0 0 5.0752 -1.0579 -0.8245 O 0 0 0 0 0 0 3.3095 0.2362 -0.3108 N 0 0 0 0 0 0 3.8650 1.0724 -0.4153 H 0 0 0 0 0 0 1.9853 0.3892 -0.0683 C 0 0 0 0 0 0 1.2906 1.5638 0.0865 N 0 0 0 0 0 0 -0.0180 1.2574 0.2407 N 0 0 0 0 0 0 1.7340 2.9080 0.0719 C 0 0 0 0 0 0 2.9528 3.2712 0.6881 C 0 0 0 0 0 0 3.3898 4.6104 0.6595 C 0 0 0 0 0 0 2.6101 5.5931 0.0198 C 0 0 0 0 0 0 1.3885 5.2390 -0.5844 C 0 0 0 0 0 0 0.9499 3.9008 -0.5553 C 0 0 0 0 0 0 3.6725 -3.5306 -0.4686 C 0 0 0 0 0 0 5.2630 -4.9037 -1.8109 C 0 0 0 0 0 0 5.9121 -4.9552 -3.1478 C 0 0 0 0 0 0 7.1912 -5.1732 -3.5780 C 0 0 0 0 0 0 7.1573 -5.0636 -4.9958 C 0 0 0 0 0 0 5.8628 -4.7798 -5.3257 C 0 0 0 0 0 0 5.0908 -4.7012 -4.2060 O 0 0 0 0 0 0 -2.0456 -0.4423 -1.7309 H 0 0 0 0 0 0 -3.4456 -0.5755 -0.6702 H 0 0 0 0 0 0 -2.5327 0.9218 -0.7373 H 0 0 0 0 0 0 -0.9019 -2.6226 1.1375 H 0 0 0 0 0 0 -2.5177 -2.6093 0.4604 H 0 0 0 0 0 0 -1.1375 -2.5725 -0.6185 H 0 0 0 0 0 0 -2.1889 0.8460 1.8211 H 0 0 0 0 0 0 -3.0989 -0.6522 1.9101 H 0 0 0 0 0 0 -1.4675 -0.5696 2.5690 H 0 0 0 0 0 0 1.0636 -2.8667 -0.0110 H 0 0 0 0 0 0 3.5480 2.5365 1.2087 H 0 0 0 0 0 0 4.3177 4.8900 1.1381 H 0 0 0 0 0 0 2.9421 6.6219 0.0024 H 0 0 0 0 0 0 0.7838 5.9948 -1.0653 H 0 0 0 0 0 0 0.0081 3.6351 -1.0147 H 0 0 0 0 0 0 4.3214 -3.6644 0.3992 H 0 0 0 0 0 0 2.9144 -4.3145 -0.4276 H 0 0 0 0 0 0 6.0162 -4.9345 -1.0218 H 0 0 0 0 0 0 4.6191 -5.7756 -1.6840 H 0 0 0 0 0 0 8.0516 -5.3904 -2.9592 H 0 0 0 0 0 0 7.9780 -5.1799 -5.6913 H 0 0 0 0 0 0 5.3512 -4.6123 -6.2648 H 0 0 0 0 0 0 4.4713 -3.6667 -1.7092 N 0 3 0 0 0 0 5.1141 -2.8801 -1.7525 H 0 0 0 0 0 0 3.8784 -3.6223 -2.5267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 51 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC01238143 > -1.56194 > 8.1682e-05 > 1 > ZINC01238143-149 $$$$ ZINC01238143 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.1558 -0.1707 1.5388 C 0 0 0 0 0 0 -1.5078 -0.6830 0.2380 C 0 0 0 0 0 0 -2.3963 -0.3158 -0.9662 C 0 0 0 0 0 0 -1.4432 -2.2187 0.3212 C 0 0 0 0 0 0 -0.1357 -0.0521 0.0702 C 0 0 0 0 0 0 1.1751 -0.6501 -0.0266 C 0 0 0 0 0 0 1.7648 -1.9344 -0.0195 C 0 0 0 0 0 0 3.1645 -2.0631 -0.1598 C 0 0 0 0 0 0 3.9332 -0.8883 -0.2895 C 0 0 0 0 0 0 5.2710 -1.0076 -0.4793 O 0 0 0 0 0 0 3.4386 0.3489 -0.3059 N 0 0 0 0 0 0 5.6381 -0.1302 -0.4614 H 0 0 0 0 0 0 2.0794 0.4368 -0.1660 C 0 0 0 0 0 0 1.2773 1.5700 -0.1466 N 0 0 0 0 0 0 -0.0389 1.2555 -0.0154 N 0 0 0 0 0 0 1.6558 2.9348 -0.2618 C 0 0 0 0 0 0 2.8691 3.4024 0.2938 C 0 0 0 0 0 0 3.2328 4.7585 0.1775 C 0 0 0 0 0 0 2.3856 5.6613 -0.4924 C 0 0 0 0 0 0 1.1721 5.2078 -1.0427 C 0 0 0 0 0 0 0.8080 3.8521 -0.9260 C 0 0 0 0 0 0 3.8303 -3.4318 -0.1279 C 0 0 0 0 0 0 5.3060 -4.9688 -1.4101 C 0 0 0 0 0 0 5.9102 -5.1500 -2.7567 C 0 0 0 0 0 0 7.1641 -5.4602 -3.2043 C 0 0 0 0 0 0 7.0912 -5.4549 -4.6248 C 0 0 0 0 0 0 5.8011 -5.1354 -4.9395 C 0 0 0 0 0 0 5.0688 -4.9373 -3.8081 O 0 0 0 0 0 0 -2.2848 0.9125 1.5206 H 0 0 0 0 0 0 -3.1417 -0.6085 1.6978 H 0 0 0 0 0 0 -1.5432 -0.4082 2.4090 H 0 0 0 0 0 0 -1.9575 -0.6572 -1.9039 H 0 0 0 0 0 0 -3.3894 -0.7586 -0.8836 H 0 0 0 0 0 0 -2.5324 0.7638 -1.0465 H 0 0 0 0 0 0 -0.8520 -2.5481 1.1756 H 0 0 0 0 0 0 -2.4397 -2.6454 0.4442 H 0 0 0 0 0 0 -1.0252 -2.6515 -0.5874 H 0 0 0 0 0 0 1.1460 -2.8096 0.0979 H 0 0 0 0 0 0 3.5262 2.7291 0.8229 H 0 0 0 0 0 0 4.1599 5.1092 0.6075 H 0 0 0 0 0 0 2.6626 6.7027 -0.5789 H 0 0 0 0 0 0 0.5170 5.9004 -1.5515 H 0 0 0 0 0 0 -0.1284 3.5184 -1.3498 H 0 0 0 0 0 0 4.5259 -3.4571 0.7136 H 0 0 0 0 0 0 3.0872 -4.2117 0.0473 H 0 0 0 0 0 0 6.0832 -4.9605 -0.6440 H 0 0 0 0 0 0 4.6403 -5.8056 -1.1925 H 0 0 0 0 0 0 8.0326 -5.6722 -2.5951 H 0 0 0 0 0 0 7.8835 -5.6620 -5.3321 H 0 0 0 0 0 0 5.2685 -5.0145 -5.8741 H 0 0 0 0 0 0 4.5560 -3.7020 -1.3850 N 0 3 0 0 0 0 5.2151 -2.9461 -1.5304 H 0 0 0 0 0 0 3.9192 -3.7128 -2.1697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 38 1 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 51 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC01238143 > -38.7187 > 0.000129198 > 1 > ZINC01238143-150 $$$$ ZINC01246606 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.6450 -1.6167 5.6648 C 0 0 0 0 0 0 1.4505 -2.7603 5.0204 C 0 0 1 0 0 0 2.4017 -2.8026 5.5555 H 0 0 0 0 0 0 0.7729 -4.1340 5.1857 C 0 0 0 0 0 0 -0.4585 -4.2804 4.2716 C 0 0 1 0 0 0 -1.2173 -3.5691 4.6027 H 0 0 0 0 0 0 -0.0918 -3.9521 2.8097 C 0 0 0 0 0 0 1.7637 -2.4891 3.5364 C 0 0 0 0 0 0 0.7054 -2.1295 1.3093 C 0 0 0 0 0 0 0.5321 -0.6009 1.2809 C 0 0 1 0 0 0 1.4095 -0.1163 1.7139 H 0 0 0 0 0 0 0.3107 -0.0265 -0.1329 C 0 0 0 0 0 0 0.0842 1.4055 -0.0731 N 0 0 0 0 0 0 -1.1568 2.0471 -0.0022 C 0 0 0 0 0 0 -2.4616 1.5084 0.0053 C 0 0 0 0 0 0 -3.5775 2.3605 0.0951 C 0 0 0 0 0 0 -3.3927 3.7522 0.1778 C 0 0 0 0 0 0 -2.0927 4.2917 0.1704 C 0 0 0 0 0 0 -0.9566 3.4552 0.0814 C 0 0 0 0 0 0 0.4616 3.6746 0.0526 C 0 0 0 0 0 0 1.0744 2.3923 -0.0467 C 0 0 0 0 0 0 2.4801 2.2727 -0.0971 C 0 0 0 0 0 0 3.2891 3.4228 -0.0484 C 0 0 0 0 0 0 2.6961 4.6941 0.0516 C 0 0 0 0 0 0 1.2947 4.8158 0.1011 C 0 0 0 0 0 0 -0.5780 -0.3102 2.1174 O 0 0 0 0 0 0 -1.0782 -5.6799 4.3956 C 0 0 0 0 0 0 0.4666 -1.8144 6.7231 H 0 0 0 0 0 0 1.1863 -0.6711 5.6074 H 0 0 0 0 0 0 -0.3270 -1.4653 5.1953 H 0 0 0 0 0 0 0.4917 -4.2909 6.2290 H 0 0 0 0 0 0 1.4943 -4.9199 4.9531 H 0 0 0 0 0 0 -0.9990 -3.9829 2.2032 H 0 0 0 0 0 0 0.5842 -4.7087 2.4065 H 0 0 0 0 0 0 2.5160 -3.1962 3.1812 H 0 0 0 0 0 0 2.2021 -1.4953 3.4348 H 0 0 0 0 0 0 -0.0669 -2.5720 0.6773 H 0 0 0 0 0 0 1.6643 -2.4370 0.8881 H 0 0 0 0 0 0 -0.5410 -0.4974 -0.6253 H 0 0 0 0 0 0 1.1748 -0.2169 -0.7711 H 0 0 0 0 0 0 -2.6209 0.4430 -0.0625 H 0 0 0 0 0 0 -4.5774 1.9503 0.0954 H 0 0 0 0 0 0 -4.2485 4.4094 0.2427 H 0 0 0 0 0 0 -1.9592 5.3621 0.2311 H 0 0 0 0 0 0 2.9501 1.3056 -0.1827 H 0 0 0 0 0 0 4.3654 3.3347 -0.0936 H 0 0 0 0 0 0 3.3150 5.5797 0.0853 H 0 0 0 0 0 0 0.8466 5.7962 0.1738 H 0 0 0 0 0 0 -0.8203 0.6051 1.9755 H 0 0 0 0 0 0 -0.3823 -6.4609 4.0859 H 0 0 0 0 0 0 -1.3684 -5.8914 5.4261 H 0 0 0 0 0 0 -1.9764 -5.7750 3.7837 H 0 0 0 0 0 0 0.5397 -2.6117 2.7025 N 0 3 0 0 0 0 -0.1303 -1.9326 3.0609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 53 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01246606 > 2_S_8_4_1_3 > 5_S_7_4_27_6 > 10_R_26_9_12_11 > 43.5072 > 0.000117396 > 1 > 2_S_8_4_1_3 > 5_S_7_4_27_6 > 10_R_26_9_12_11 > 2_S_8_4_1_3 > 5_S_7_4_27_6 > 10_R_26_9_12_11 > ZINC01246606-151 $$$$ ZINC01254912 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.2402 -6.9379 -0.1139 C 0 0 0 0 0 0 0.2903 -6.2466 -1.2201 C 0 0 0 0 0 0 0.4193 -4.8449 -1.1808 C 0 0 0 0 0 0 0.0142 -4.1294 -0.0307 C 0 0 0 0 0 0 -0.5117 -4.8276 1.0805 C 0 0 0 0 0 0 -0.6386 -6.2293 1.0359 C 0 0 0 0 0 0 0.1323 -2.7076 0.0070 N 0 0 0 0 0 0 1.2989 -2.1830 0.4769 C 0 0 0 0 0 0 2.2521 -2.8619 0.8676 O 0 0 0 0 0 0 1.3913 -0.6849 0.5052 C 0 0 0 0 0 0 2.5507 -0.0279 0.9718 C 0 0 0 0 0 0 2.6059 1.3790 0.9855 C 0 0 0 0 0 0 1.5035 2.1291 0.5334 C 0 0 0 0 0 0 0.3468 1.4741 0.0678 C 0 0 0 0 0 0 0.2853 0.0653 0.0516 C 0 0 0 0 0 0 -0.8725 -0.5640 -0.4147 N 0 0 0 0 0 0 -0.9280 -1.8631 -0.4290 C 0 0 0 0 0 0 -2.4022 -2.7819 -1.0227 S 0 0 0 0 0 0 -3.5091 -1.4215 -1.4790 C 0 0 0 0 0 0 -4.8452 -1.9574 -2.0218 C 0 0 0 0 0 0 -6.3477 -0.0608 -1.4307 C 0 0 0 0 0 0 -7.1816 1.1001 -2.0015 C 0 0 0 0 0 0 -8.2664 0.5871 -2.9575 C 0 0 0 0 0 0 -7.6375 -0.2875 -4.0499 C 0 0 0 0 0 0 -6.7958 -1.4207 -3.4372 C 0 0 0 0 0 0 -0.3277 -8.0150 -0.1417 H 0 0 0 0 0 0 0.6103 -6.7949 -2.0947 H 0 0 0 0 0 0 0.8408 -4.3266 -2.0302 H 0 0 0 0 0 0 -0.8078 -4.2960 1.9736 H 0 0 0 0 0 0 -1.0302 -6.7644 1.8893 H 0 0 0 0 0 0 3.3989 -0.6022 1.3197 H 0 0 0 0 0 0 3.4941 1.8810 1.3430 H 0 0 0 0 0 0 1.5476 3.2087 0.5446 H 0 0 0 0 0 0 -0.4913 2.0622 -0.2761 H 0 0 0 0 0 0 -3.6558 -0.8021 -0.5937 H 0 0 0 0 0 0 -3.0054 -0.8077 -2.2275 H 0 0 0 0 0 0 -4.6175 -2.6422 -2.8412 H 0 0 0 0 0 0 -5.3535 -2.5538 -1.2613 H 0 0 0 0 0 0 -6.9743 -0.6883 -0.7933 H 0 0 0 0 0 0 -5.5709 0.3554 -0.7888 H 0 0 0 0 0 0 -6.5347 1.8083 -2.5227 H 0 0 0 0 0 0 -7.6451 1.6609 -1.1873 H 0 0 0 0 0 0 -8.8018 1.4260 -3.4066 H 0 0 0 0 0 0 -9.0113 0.0131 -2.4029 H 0 0 0 0 0 0 -7.0204 0.3282 -4.7069 H 0 0 0 0 0 0 -8.4225 -0.7069 -4.6824 H 0 0 0 0 0 0 -6.3326 -1.9919 -4.2441 H 0 0 0 0 0 0 -7.4429 -2.1142 -2.8958 H 0 0 0 0 0 0 -5.7506 -0.8856 -2.5202 N 0 3 0 0 0 0 -5.1858 -0.2636 -3.0828 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01254912 > 79.2565 > 8.00133e-05 > 1 > ZINC01254912-152 $$$$ ZINC01256107 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.1723 -0.1406 5.1547 C 0 0 0 0 0 0 -0.8374 -1.2790 4.9630 C 0 0 0 0 0 0 -0.5482 -2.0155 3.7814 O 0 0 0 0 0 0 -1.1012 -1.6847 2.6032 C 0 0 0 0 0 0 -1.8188 -0.6941 2.4490 O 0 0 0 0 0 0 -0.7495 -2.5867 1.5148 C 0 0 0 0 0 0 -0.4861 -3.9367 1.6841 C 0 0 0 0 0 0 -0.2359 -4.5586 0.4954 O 0 0 0 0 0 0 -0.3611 -3.6114 -0.4885 C 0 0 0 0 0 0 -0.6690 -2.3480 0.0856 C 0 0 0 0 0 0 -0.8143 -1.2594 -0.8313 C 0 0 0 0 0 0 -0.7012 -1.4795 -2.2301 C 0 0 0 0 0 0 -0.4060 -2.7564 -2.7455 C 0 0 0 0 0 0 -0.2242 -3.8326 -1.8647 C 0 0 0 0 0 0 -0.8943 -0.4478 -3.1002 O 0 0 0 0 0 0 -1.0579 0.1623 -0.3295 C 0 0 0 0 0 0 -2.6614 1.8164 0.5324 C 0 0 0 0 0 0 -3.4387 0.1292 -1.0790 C 0 0 0 0 0 0 -0.4876 -4.8420 2.8800 C 0 0 0 0 0 0 -2.1723 -4.9351 3.5469 S 0 0 0 0 0 0 -1.9023 -6.0767 4.9292 C 0 0 0 0 0 0 -3.1906 -6.2265 5.7124 C 0 0 0 0 0 0 -3.4103 -5.4556 6.8739 C 0 0 0 0 0 0 -4.6096 -5.5960 7.5994 C 0 0 0 0 0 0 -5.5942 -6.5041 7.1647 C 0 0 0 0 0 0 -5.3807 -7.2707 6.0028 C 0 0 0 0 0 0 -4.1816 -7.1314 5.2771 C 0 0 0 0 0 0 -0.0257 0.3973 6.0822 H 0 0 0 0 0 0 1.1914 -0.5250 5.2067 H 0 0 0 0 0 0 0.1234 0.5787 4.3375 H 0 0 0 0 0 0 -1.8588 -0.8952 4.9503 H 0 0 0 0 0 0 -0.7774 -1.9637 5.8093 H 0 0 0 0 0 0 -0.3150 -2.9280 -3.8102 H 0 0 0 0 0 0 0.0067 -4.8226 -2.2315 H 0 0 0 0 0 0 -0.6817 -0.6567 -4.0023 H 0 0 0 0 0 0 -0.7094 0.8913 -1.0624 H 0 0 0 0 0 0 -0.4257 0.3302 0.5430 H 0 0 0 0 0 0 -3.6847 1.9672 0.8795 H 0 0 0 0 0 0 -2.0010 1.9989 1.3818 H 0 0 0 0 0 0 -2.4473 2.5651 -0.2323 H 0 0 0 0 0 0 -3.2173 0.7068 -1.9780 H 0 0 0 0 0 0 -3.4146 -0.9287 -1.3433 H 0 0 0 0 0 0 -4.4612 0.3561 -0.7742 H 0 0 0 0 0 0 -0.1596 -5.8452 2.6039 H 0 0 0 0 0 0 0.2022 -4.4827 3.6438 H 0 0 0 0 0 0 -1.5783 -7.0478 4.5526 H 0 0 0 0 0 0 -1.1110 -5.6968 5.5764 H 0 0 0 0 0 0 -2.6616 -4.7555 7.2142 H 0 0 0 0 0 0 -4.7753 -5.0086 8.4911 H 0 0 0 0 0 0 -6.5136 -6.6131 7.7222 H 0 0 0 0 0 0 -6.1374 -7.9661 5.6687 H 0 0 0 0 0 0 -4.0265 -7.7196 4.3840 H 0 0 0 0 0 0 -2.4783 0.4435 0.0076 N 0 3 0 0 0 0 -2.6807 -0.1716 0.7912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 53 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 53 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01256107 > -9.04744 > 9.25638e-05 > 1 > ZINC01256107-153 $$$$ ZINC01257071 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.1446 1.4763 -0.0695 C 0 0 0 0 0 0 -0.1720 0.0699 -0.0910 C 0 0 0 0 0 0 1.0420 -0.6418 -0.1449 C 0 0 0 0 0 0 2.2401 -0.0147 -0.1709 N 0 0 0 0 0 0 2.2580 1.3322 -0.1434 C 0 0 0 0 0 0 1.0984 2.1324 -0.0943 C 0 0 0 0 0 0 1.1477 3.5864 -0.0653 C 0 0 0 0 0 0 1.1860 4.7414 -0.0416 N 0 0 0 0 0 0 3.8964 2.0140 -0.1623 S 0 0 0 0 0 0 5.0438 0.6239 0.0074 C 0 0 0 0 0 0 6.4966 1.1223 0.0683 C 0 0 0 0 0 0 7.5273 -0.7200 1.3867 C 0 0 0 0 0 0 8.4899 -1.9191 1.3212 C 0 0 0 0 0 0 9.8990 -1.4780 0.9040 C 0 0 0 0 0 0 9.8386 -0.6908 -0.4115 C 0 0 0 0 0 0 8.8499 0.4841 -0.3101 C 0 0 0 0 0 0 1.0888 -2.1157 -0.1650 C 0 0 0 0 0 0 0.1452 -2.8886 0.5390 C 0 0 0 0 0 0 0.2344 -4.2886 0.4908 C 0 0 0 0 0 0 1.1870 -4.9370 -0.2027 N 0 0 0 0 0 0 2.0818 -4.2067 -0.8886 C 0 0 0 0 0 0 2.0795 -2.8039 -0.8944 C 0 0 0 0 0 0 -1.0674 2.0386 -0.0333 H 0 0 0 0 0 0 -1.1172 -0.4546 -0.0801 H 0 0 0 0 0 0 4.7670 0.0764 0.9086 H 0 0 0 0 0 0 4.8951 -0.0464 -0.8405 H 0 0 0 0 0 0 6.6698 1.7424 -0.8135 H 0 0 0 0 0 0 6.6392 1.7760 0.9312 H 0 0 0 0 0 0 7.8310 -0.0441 2.1890 H 0 0 0 0 0 0 6.5351 -1.0875 1.6498 H 0 0 0 0 0 0 8.1137 -2.6661 0.6198 H 0 0 0 0 0 0 8.5328 -2.4152 2.2930 H 0 0 0 0 0 0 10.5504 -2.3474 0.7948 H 0 0 0 0 0 0 10.3439 -0.8613 1.6875 H 0 0 0 0 0 0 9.5513 -1.3561 -1.2277 H 0 0 0 0 0 0 10.8338 -0.3190 -0.6637 H 0 0 0 0 0 0 8.8031 0.9910 -1.2758 H 0 0 0 0 0 0 9.2166 1.2186 0.4102 H 0 0 0 0 0 0 -0.6356 -2.4226 1.1214 H 0 0 0 0 0 0 -0.4732 -4.9031 1.0277 H 0 0 0 0 0 0 2.8270 -4.7567 -1.4440 H 0 0 0 0 0 0 2.8162 -2.2597 -1.4643 H 0 0 0 0 0 0 7.4933 0.0183 0.0918 N 0 3 0 0 0 0 7.2070 -0.6430 -0.6170 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01257071 > -43.1778 > 0.000136996 > 1 > ZINC01257071-154 $$$$ ZINC01266148 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.0465 7.2789 -1.0355 C 0 0 0 0 0 0 -2.4547 6.8227 -0.6085 C 0 0 0 0 0 0 -3.2816 6.0213 -2.8393 C 0 0 0 0 0 0 -4.3248 7.1355 -3.0285 C 0 0 0 0 0 0 -2.2591 4.4105 -1.2756 C 0 0 0 0 0 0 -2.2593 3.8338 0.1515 C 0 0 0 0 0 0 -1.5417 2.5130 0.1892 C 0 0 0 0 0 0 -0.1186 2.3219 0.1633 C 0 0 0 0 0 0 0.1112 0.9697 0.1923 C 0 0 0 0 0 0 -1.1157 0.3523 0.2460 N 0 0 0 0 0 0 -1.2111 -0.6558 0.2890 H 0 0 0 0 0 0 -2.1337 1.2769 0.2455 C 0 0 0 0 0 0 -3.5634 0.8466 0.3058 C 0 0 0 0 0 0 1.3371 0.1613 0.1784 C 0 0 0 0 0 0 2.4601 0.6556 0.0873 O 0 0 0 0 0 0 1.0873 -1.1554 0.2720 O 0 0 0 0 0 0 2.1720 -2.0670 0.2726 C 0 0 0 0 0 0 1.6883 -3.4960 0.4070 C 0 0 0 0 0 0 1.0230 -3.9065 1.5811 C 0 0 0 0 0 0 0.5751 -5.2357 1.7125 C 0 0 0 0 0 0 0.7925 -6.1580 0.6704 C 0 0 0 0 0 0 1.4583 -5.7515 -0.5023 C 0 0 0 0 0 0 1.9066 -4.4223 -0.6340 C 0 0 0 0 0 0 0.9421 3.3963 0.1157 C 0 0 0 0 0 0 -1.0180 7.6364 -2.0649 H 0 0 0 0 0 0 -0.7147 8.1082 -0.4086 H 0 0 0 0 0 0 -0.3009 6.4911 -0.9277 H 0 0 0 0 0 0 -3.1337 7.6743 -0.6544 H 0 0 0 0 0 0 -2.4379 6.5558 0.4481 H 0 0 0 0 0 0 -2.3559 6.2781 -3.3566 H 0 0 0 0 0 0 -3.6639 5.1316 -3.3434 H 0 0 0 0 0 0 -5.2541 6.9205 -2.4993 H 0 0 0 0 0 0 -3.9604 8.1094 -2.7004 H 0 0 0 0 0 0 -4.5762 7.2417 -4.0853 H 0 0 0 0 0 0 -1.2372 4.5297 -1.6378 H 0 0 0 0 0 0 -2.7136 3.6602 -1.9254 H 0 0 0 0 0 0 -3.2777 3.6947 0.5163 H 0 0 0 0 0 0 -1.7595 4.4924 0.8611 H 0 0 0 0 0 0 -4.0269 1.1762 1.2361 H 0 0 0 0 0 0 -4.1323 1.2645 -0.5244 H 0 0 0 0 0 0 -3.6570 -0.2391 0.2573 H 0 0 0 0 0 0 2.7471 -1.9576 -0.6482 H 0 0 0 0 0 0 2.8441 -1.8431 1.1026 H 0 0 0 0 0 0 0.8575 -3.2018 2.3834 H 0 0 0 0 0 0 0.0681 -5.5500 2.6136 H 0 0 0 0 0 0 0.4519 -7.1787 0.7720 H 0 0 0 0 0 0 1.6276 -6.4612 -1.2996 H 0 0 0 0 0 0 2.4186 -4.1187 -1.5358 H 0 0 0 0 0 0 1.4416 3.3900 -0.8534 H 0 0 0 0 0 0 0.5300 4.3883 0.2894 H 0 0 0 0 0 0 1.6963 3.2121 0.8822 H 0 0 0 0 0 0 -3.0117 5.6900 -1.4102 N 0 3 0 0 0 0 -3.9202 5.4951 -1.0108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 52 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01266148 > 36.3768 > 0.000120282 > 1 > ZINC01266148-155 $$$$ ZINC01270767 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.0132 1.0876 -0.2312 C 0 0 0 0 0 0 -0.5890 1.5743 0.9599 O 0 0 0 0 0 0 -0.6430 2.9346 1.1623 C 0 0 0 0 0 0 -0.1905 3.8995 0.2309 C 0 0 0 0 0 0 -0.2896 5.2741 0.5221 C 0 0 0 0 0 0 -0.8509 5.7085 1.7462 C 0 0 0 0 0 0 -0.9978 7.1265 2.1267 C 0 0 0 0 0 0 -1.4661 7.4357 3.3517 C 0 0 0 0 0 0 -1.8771 6.4084 4.3329 C 0 0 0 0 0 0 -2.3036 6.7129 5.4404 O 0 0 0 0 0 0 -1.7855 5.1127 3.9163 O 0 0 0 0 0 0 -1.2799 4.7459 2.6884 C 0 0 0 0 0 0 -1.1811 3.3743 2.3862 C 0 0 0 0 0 0 -0.6667 8.2159 1.1145 C 0 0 0 0 0 0 -2.9982 8.6431 0.3509 C 0 0 0 0 0 0 -3.9713 8.4911 -0.8296 C 0 0 0 0 0 0 -3.4822 9.2603 -2.0736 C 0 0 0 0 0 0 -2.0475 8.8185 -2.4115 C 0 0 0 0 0 0 -1.1111 8.9662 -1.1990 C 0 0 0 0 0 0 -4.4254 9.1022 -3.2854 C 0 0 0 0 0 0 -5.8441 9.5517 -2.9895 C 0 0 0 0 0 0 -6.8682 8.5994 -2.7975 C 0 0 0 0 0 0 -8.1810 9.0211 -2.5111 C 0 0 0 0 0 0 -8.4760 10.3947 -2.4180 C 0 0 0 0 0 0 -7.4582 11.3475 -2.6144 C 0 0 0 0 0 0 -6.1449 10.9276 -2.9005 C 0 0 0 0 0 0 -0.0014 -0.0024 -0.2215 H 0 0 0 0 0 0 1.0551 1.4014 -0.3093 H 0 0 0 0 0 0 -0.5320 1.4155 -1.1171 H 0 0 0 0 0 0 0.2459 3.6018 -0.7114 H 0 0 0 0 0 0 0.0966 5.9663 -0.2089 H 0 0 0 0 0 0 -1.5868 8.4633 3.6636 H 0 0 0 0 0 0 -1.5143 2.6427 3.1093 H 0 0 0 0 0 0 -0.6824 9.1976 1.5929 H 0 0 0 0 0 0 0.3586 8.0646 0.7719 H 0 0 0 0 0 0 -3.3728 8.0528 1.1886 H 0 0 0 0 0 0 -2.9809 9.6822 0.6859 H 0 0 0 0 0 0 -4.9539 8.8563 -0.5238 H 0 0 0 0 0 0 -4.1080 7.4358 -1.0725 H 0 0 0 0 0 0 -3.4567 10.3226 -1.8215 H 0 0 0 0 0 0 -1.6643 9.4146 -3.2422 H 0 0 0 0 0 0 -2.0481 7.7840 -2.7599 H 0 0 0 0 0 0 -1.0013 10.0211 -0.9386 H 0 0 0 0 0 0 -0.1170 8.6066 -1.4712 H 0 0 0 0 0 0 -4.0552 9.6862 -4.1300 H 0 0 0 0 0 0 -4.4421 8.0652 -3.6247 H 0 0 0 0 0 0 -6.6588 7.5420 -2.8718 H 0 0 0 0 0 0 -8.9662 8.2920 -2.3690 H 0 0 0 0 0 0 -9.4852 10.7177 -2.2043 H 0 0 0 0 0 0 -7.6893 12.4016 -2.5517 H 0 0 0 0 0 0 -5.3747 11.6691 -3.0567 H 0 0 0 0 0 0 -1.6238 8.2090 -0.0257 N 0 3 0 0 0 0 -1.7057 7.2449 -0.3197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01270767 > 50.847 > 5.34248e-05 > 1 > ZINC01270767-156 $$$$ ZINC01286879 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.5788 10.8410 1.9950 C 0 0 0 0 0 0 -0.3814 10.4816 0.5580 C 0 0 0 0 0 0 1.8651 10.5634 -0.4614 C 0 0 0 0 0 0 3.2414 9.8738 -0.4806 C 0 0 0 0 0 0 3.0277 8.4791 -0.3656 O 0 0 0 0 0 0 4.1006 7.6678 -0.2809 C 0 0 0 0 0 0 5.2540 8.0925 -0.2503 O 0 0 0 0 0 0 3.7369 6.2261 -0.1967 C 0 0 0 0 0 0 4.7590 5.2620 -0.0457 C 0 0 0 0 0 0 4.4483 3.8899 0.0313 C 0 0 0 0 0 0 3.1096 3.4544 -0.0459 C 0 0 0 0 0 0 2.0848 4.4150 -0.1839 C 0 0 0 0 0 0 2.3933 5.7862 -0.2659 C 0 0 0 0 0 0 2.8431 2.1364 0.0427 N 0 0 0 0 0 0 1.9828 1.2867 -0.5498 C 0 0 0 0 0 0 2.1018 -0.0838 -0.3166 C 0 0 0 0 0 0 1.1768 -0.9221 -0.9641 C 0 0 0 0 0 0 0.2290 -0.4037 -1.7634 N 0 0 0 0 0 0 0.2143 0.9104 -1.9194 C 0 0 0 0 0 0 1.0362 1.7833 -1.3528 N 0 0 0 0 0 0 1.1847 -2.3948 -0.8123 C 0 0 0 0 0 0 2.3846 -3.0940 -0.5404 C 0 0 0 0 0 0 2.3928 -4.4946 -0.3841 C 0 0 0 0 0 0 1.1942 -5.2221 -0.4972 C 0 0 0 0 0 0 -0.0089 -4.5462 -0.7694 C 0 0 0 0 0 0 -0.0094 -3.1458 -0.9250 C 0 0 0 0 0 0 1.5389 11.9306 1.9407 H 0 0 0 0 0 0 0.9854 10.5291 2.8566 H 0 0 0 0 0 0 2.6098 10.5495 2.1982 H 0 0 0 0 0 0 -0.7704 9.9381 -0.3049 H 0 0 0 0 0 0 -0.9565 10.1591 1.4278 H 0 0 0 0 0 0 -0.5747 11.5446 0.4019 H 0 0 0 0 0 0 1.9837 11.6455 -0.5422 H 0 0 0 0 0 0 1.3241 10.2488 -1.3561 H 0 0 0 0 0 0 3.8714 10.2332 0.3345 H 0 0 0 0 0 0 3.7632 10.0934 -1.4138 H 0 0 0 0 0 0 5.7950 5.5680 0.0067 H 0 0 0 0 0 0 5.2533 3.1768 0.1391 H 0 0 0 0 0 0 1.0519 4.1016 -0.2370 H 0 0 0 0 0 0 1.5782 6.4809 -0.3924 H 0 0 0 0 0 0 3.5735 1.6304 0.5137 H 0 0 0 0 0 0 2.8513 -0.4926 0.3416 H 0 0 0 0 0 0 -0.5511 1.3142 -2.5652 H 0 0 0 0 0 0 3.3168 -2.5556 -0.4634 H 0 0 0 0 0 0 3.3196 -5.0121 -0.1815 H 0 0 0 0 0 0 1.1977 -6.2966 -0.3799 H 0 0 0 0 0 0 -0.9321 -5.1002 -0.8612 H 0 0 0 0 0 0 -0.9393 -2.6368 -1.1353 H 0 0 0 0 0 0 1.0663 10.2191 0.7480 N 0 3 0 0 0 0 1.1552 9.2155 0.8629 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 49 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01286879 > -80.3871 > 5.64863e-05 > 1 > ZINC01286879-157 $$$$ ZINC01286915 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.9597 -0.0198 2.5112 C 0 0 0 0 0 0 -0.7982 0.0847 0.0489 C 0 0 0 0 0 0 -1.5881 0.3193 -1.2513 C 0 0 0 0 0 0 -2.2876 1.6058 -1.2419 N 0 0 0 0 0 0 -3.0767 1.8867 -0.0399 C 0 0 0 0 0 0 -2.2669 1.6505 1.2460 C 0 0 0 0 0 0 -2.3767 2.3801 -2.3525 C 0 0 0 0 0 0 -2.4477 1.7951 -3.6377 C 0 0 0 0 0 0 -2.5453 2.5994 -4.7885 C 0 0 0 0 0 0 -2.5638 4.0042 -4.6752 C 0 0 0 0 0 0 -2.4988 4.5946 -3.3987 C 0 0 0 0 0 0 -2.4022 3.7897 -2.2479 C 0 0 0 0 0 0 -2.6782 4.7873 -5.7604 N 0 0 0 0 0 0 -2.0709 4.8763 -6.9514 C 0 0 0 0 0 0 -1.0398 4.0218 -7.3478 C 0 0 0 0 0 0 -0.4999 4.2385 -8.6266 C 0 0 0 0 0 0 -0.9723 5.2239 -9.4089 N 0 0 0 0 0 0 -1.9450 5.9799 -8.9215 C 0 0 0 0 0 0 -2.5156 5.8610 -7.7279 N 0 0 0 0 0 0 0.5998 3.4180 -9.1815 C 0 0 0 0 0 0 1.5592 2.8157 -8.3336 C 0 0 0 0 0 0 2.6016 2.0253 -8.8583 C 0 0 0 0 0 0 2.6999 1.8228 -10.2470 C 0 0 0 0 0 0 1.7567 2.4143 -11.1067 C 0 0 0 0 0 0 0.7181 3.2042 -10.5751 C 0 0 0 0 0 0 -0.1125 0.6484 2.6772 H 0 0 0 0 0 0 -1.6363 0.0758 3.3621 H 0 0 0 0 0 0 -0.5847 -1.0446 2.5052 H 0 0 0 0 0 0 -0.3923 -0.9285 0.0499 H 0 0 0 0 0 0 0.0552 0.7649 0.0849 H 0 0 0 0 0 0 -0.8945 0.2690 -2.0935 H 0 0 0 0 0 0 -2.3184 -0.4772 -1.4059 H 0 0 0 0 0 0 -3.4720 2.9033 -0.0412 H 0 0 0 0 0 0 -3.9543 1.2377 -0.0531 H 0 0 0 0 0 0 -1.4866 2.4093 1.3339 H 0 0 0 0 0 0 -2.9197 1.7675 2.1128 H 0 0 0 0 0 0 -2.4541 0.7234 -3.7648 H 0 0 0 0 0 0 -2.6214 2.1302 -5.7592 H 0 0 0 0 0 0 -2.5125 5.6701 -3.2931 H 0 0 0 0 0 0 -2.3309 4.2807 -1.2899 H 0 0 0 0 0 0 -3.2596 5.6028 -5.6365 H 0 0 0 0 0 0 -0.6768 3.2330 -6.7114 H 0 0 0 0 0 0 -2.3094 6.7727 -9.5574 H 0 0 0 0 0 0 1.5070 2.9729 -7.2671 H 0 0 0 0 0 0 3.3299 1.5789 -8.1968 H 0 0 0 0 0 0 3.4996 1.2201 -10.6538 H 0 0 0 0 0 0 1.8294 2.2666 -12.1748 H 0 0 0 0 0 0 -0.0001 3.6564 -11.2444 H 0 0 0 0 0 0 -1.6545 0.2989 1.2420 N 0 3 0 0 0 0 -2.4238 -0.3489 1.1459 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 49 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01286915 > -71.9913 > 5.17803e-05 > 1 > ZINC01286915-158 $$$$ ZINC01294213 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.6212 -0.9960 -3.1319 C 0 0 0 0 0 0 -3.2762 0.4340 -3.5806 C 0 0 0 0 0 0 -2.3347 1.2380 -2.9681 C 0 0 0 0 0 0 -1.9520 2.6187 -3.4210 C 0 0 0 0 0 0 -1.0941 3.3678 -2.8826 N 0 0 0 0 0 0 -0.4116 2.9231 -1.7546 C 0 0 0 0 0 0 0.4270 3.6638 -1.2431 O 0 0 0 0 0 0 -0.6735 1.6794 -1.2418 N 0 0 0 0 0 0 -1.5957 0.8038 -1.7544 C 0 0 0 0 0 0 -1.7669 -0.2856 -1.1978 O 0 0 0 0 0 0 -0.0054 1.3181 0.0347 C 0 0 0 0 0 0 -0.7995 1.7459 1.2624 C 0 0 0 0 0 0 -0.6124 3.0295 1.8173 C 0 0 0 0 0 0 -1.3569 3.4310 2.9434 C 0 0 0 0 0 0 -2.2927 2.5508 3.5200 C 0 0 0 0 0 0 -2.4831 1.2688 2.9694 C 0 0 0 0 0 0 -1.7384 0.8675 1.8435 C 0 0 0 0 0 0 -2.6040 3.1037 -4.5353 O 0 0 0 0 0 0 -3.9800 0.8277 -4.7240 N 0 0 0 0 0 0 -5.2498 0.3075 -5.0583 N 0 0 0 0 0 0 -5.1382 -0.1581 -6.4539 C 0 0 0 0 0 0 -6.4716 -0.3108 -7.2029 C 0 0 0 0 0 0 -6.8983 0.9906 -7.9062 C 0 0 0 0 0 0 -7.3644 2.1063 -6.9558 C 0 0 0 0 0 0 -6.3495 2.4762 -5.8592 C 0 0 0 0 0 0 -6.2272 1.3785 -4.7859 C 0 0 0 0 0 0 -4.0993 -0.9826 -2.1519 H 0 0 0 0 0 0 -4.2802 -1.5462 -3.8015 H 0 0 0 0 0 0 -2.7190 -1.6046 -3.0688 H 0 0 0 0 0 0 0.1901 0.2461 0.0983 H 0 0 0 0 0 0 0.9969 1.7454 0.1023 H 0 0 0 0 0 0 0.1029 3.7121 1.3799 H 0 0 0 0 0 0 -1.2086 4.4148 3.3642 H 0 0 0 0 0 0 -2.8633 2.8583 4.3842 H 0 0 0 0 0 0 -3.2004 0.5916 3.4098 H 0 0 0 0 0 0 -1.8924 -0.1176 1.4255 H 0 0 0 0 0 0 -2.2357 3.9690 -4.6527 H 0 0 0 0 0 0 -3.7651 1.7612 -5.0694 H 0 0 0 0 0 0 -4.4895 0.5071 -7.0270 H 0 0 0 0 0 0 -4.6295 -1.1231 -6.4323 H 0 0 0 0 0 0 -7.2554 -0.6860 -6.5437 H 0 0 0 0 0 0 -6.3391 -1.0748 -7.9697 H 0 0 0 0 0 0 -7.7117 0.7656 -8.5973 H 0 0 0 0 0 0 -6.0790 1.3563 -8.5265 H 0 0 0 0 0 0 -8.3115 1.8211 -6.4956 H 0 0 0 0 0 0 -7.5828 2.9952 -7.5490 H 0 0 0 0 0 0 -6.7083 3.3820 -5.3694 H 0 0 0 0 0 0 -5.3805 2.7347 -6.2868 H 0 0 0 0 0 0 -7.2032 0.9120 -4.6458 H 0 0 0 0 0 0 -5.9957 1.8266 -3.8176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC01294213 > 33.585 > 7.71558e-05 > 1 > ZINC01294213-159 $$$$ ZINC01294878 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.0164 0.8520 -2.5241 C 0 0 0 0 0 0 -2.6092 1.1964 -1.2216 C 0 0 0 0 0 0 -3.5690 1.3724 -0.2064 C 0 0 0 0 0 0 -4.9439 1.2073 -0.4890 C 0 0 0 0 0 0 -5.3480 0.8455 -1.7991 C 0 0 0 0 0 0 -4.3827 0.6727 -2.8119 C 0 0 0 0 0 0 -6.7147 0.6620 -2.0882 C 0 0 0 0 0 0 -7.6787 0.8373 -1.0783 C 0 0 0 0 0 0 -7.2835 1.2192 0.2173 C 0 0 0 0 0 0 -5.9181 1.4273 0.5132 C 0 0 0 0 0 0 -5.5196 1.8826 1.7474 O 0 0 0 0 0 0 -6.0448 3.1459 2.1474 C 0 0 0 0 0 0 -5.1690 4.2871 1.5790 C 0 0 0 0 0 0 -3.8991 4.9660 -0.4458 C 0 0 0 0 0 0 -3.8305 4.8909 -1.9851 C 0 0 0 0 0 0 -5.0785 5.3902 -2.5811 N 0 0 0 0 0 0 -6.2715 4.6943 -2.0808 C 0 0 0 0 0 0 -6.3628 4.8116 -0.5522 C 0 0 0 0 0 0 -5.1908 6.5442 -3.2849 C 0 0 0 0 0 0 -6.2426 7.1803 -3.2980 O 0 0 0 0 0 0 -4.0299 7.0468 -4.0577 C 0 0 0 0 0 0 -3.7134 8.3236 -4.4358 C 0 0 0 0 0 0 -2.5171 8.2412 -5.2018 C 0 0 0 0 0 0 -2.1957 6.9154 -5.2552 C 0 0 0 0 0 0 -3.1099 6.1739 -4.5701 O 0 0 0 0 0 0 -2.2784 0.7025 -3.3006 H 0 0 0 0 0 0 -1.5560 1.3034 -0.9998 H 0 0 0 0 0 0 -3.2343 1.6089 0.7939 H 0 0 0 0 0 0 -4.6818 0.3897 -3.8120 H 0 0 0 0 0 0 -7.0295 0.3673 -3.0804 H 0 0 0 0 0 0 -8.7242 0.6694 -1.2991 H 0 0 0 0 0 0 -8.0394 1.3381 0.9810 H 0 0 0 0 0 0 -7.0950 3.2725 1.8842 H 0 0 0 0 0 0 -6.0107 3.1818 3.2370 H 0 0 0 0 0 0 -5.5136 5.2522 1.9544 H 0 0 0 0 0 0 -4.1606 4.1509 1.9738 H 0 0 0 0 0 0 -3.8820 6.0105 -0.1277 H 0 0 0 0 0 0 -3.0076 4.4963 -0.0260 H 0 0 0 0 0 0 -3.6746 3.8626 -2.3153 H 0 0 0 0 0 0 -2.9464 5.4426 -2.3030 H 0 0 0 0 0 0 -6.2083 3.6465 -2.3780 H 0 0 0 0 0 0 -7.1939 5.0614 -2.5371 H 0 0 0 0 0 0 -7.2308 4.2494 -0.2072 H 0 0 0 0 0 0 -6.5312 5.8537 -0.2719 H 0 0 0 0 0 0 -4.2861 9.2082 -4.1943 H 0 0 0 0 0 0 -1.9701 9.0484 -5.6692 H 0 0 0 0 0 0 -1.3968 6.3572 -5.7244 H 0 0 0 0 0 0 -5.1199 4.3086 0.0902 N 0 3 0 0 0 0 -5.0347 3.3358 -0.1875 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01294878 > 74.9987 > 0.000134523 > 1 > ZINC01294878-160 $$$$ ZINC01298649 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.7077 4.8794 -0.7873 C 0 0 0 0 0 0 2.5735 3.5278 -0.3765 O 0 0 0 0 0 0 1.3061 2.9888 -0.2891 C 0 0 0 0 0 0 0.1243 3.7144 -0.5831 C 0 0 0 0 0 0 -1.1379 3.1037 -0.4726 C 0 0 0 0 0 0 -1.2372 1.7596 -0.0695 C 0 0 0 0 0 0 -0.0680 1.0320 0.2271 C 0 0 0 0 0 0 1.2091 1.6382 0.1203 C 0 0 0 0 0 0 2.3905 0.9809 0.3971 O 0 0 0 0 0 0 2.3289 -0.3712 0.8241 C 0 0 0 0 0 0 -2.5954 1.0993 0.0579 C 0 0 0 0 0 0 -3.1397 1.1915 1.4928 C 0 0 0 0 0 0 -4.4463 0.5382 1.6191 N 0 0 0 0 0 0 -4.6139 -0.7570 1.9130 C 0 0 0 0 0 0 -3.7135 -1.5706 2.1149 O 0 0 0 0 0 0 -6.0853 -1.1423 1.9187 C 0 0 0 0 0 0 -6.7929 0.2102 1.7142 C 0 0 2 0 0 0 -7.4113 0.1812 0.8165 H 0 0 0 0 0 0 -5.6186 1.1595 1.4484 C 0 0 0 0 0 0 -5.7731 2.3451 1.1532 O 0 0 0 0 0 0 -7.6174 0.7471 2.8347 N 0 0 1 0 0 0 -6.9259 0.6153 4.0759 N 0 0 0 0 0 0 -7.2442 -0.2144 5.0883 C 0 0 0 0 0 0 -8.2691 -1.1772 4.9566 C 0 0 0 0 0 0 -8.5772 -2.0381 6.0280 C 0 0 0 0 0 0 -7.8627 -1.9423 7.2374 C 0 0 0 0 0 0 -6.8401 -0.9839 7.3734 C 0 0 0 0 0 0 -6.5322 -0.1226 6.3019 C 0 0 0 0 0 0 2.3121 5.0319 -1.7923 H 0 0 0 0 0 0 2.2101 5.5582 -0.0936 H 0 0 0 0 0 0 3.7646 5.1449 -0.8061 H 0 0 0 0 0 0 0.1585 4.7461 -0.8954 H 0 0 0 0 0 0 -2.0287 3.6733 -0.6963 H 0 0 0 0 0 0 -0.1752 0.0049 0.5398 H 0 0 0 0 0 0 1.7714 -0.4701 1.7565 H 0 0 0 0 0 0 1.8795 -1.0098 0.0625 H 0 0 0 0 0 0 3.3397 -0.7364 1.0049 H 0 0 0 0 0 0 -3.2885 1.5699 -0.6412 H 0 0 0 0 0 0 -2.5095 0.0557 -0.2491 H 0 0 0 0 0 0 -2.4317 0.7358 2.1877 H 0 0 0 0 0 0 -3.2161 2.2384 1.7927 H 0 0 0 0 0 0 -6.2848 -1.8260 1.0943 H 0 0 0 0 0 0 -6.3458 -1.6478 2.8469 H 0 0 0 0 0 0 -7.8457 1.7272 2.6574 H 0 0 0 0 0 0 -6.3345 1.3923 4.3501 H 0 0 0 0 0 0 -8.8260 -1.2609 4.0349 H 0 0 0 0 0 0 -9.3630 -2.7714 5.9201 H 0 0 0 0 0 0 -8.0988 -2.6031 8.0594 H 0 0 0 0 0 0 -6.2898 -0.9099 8.3001 H 0 0 0 0 0 0 -5.7416 0.6032 6.4234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01298649 > 17_R_21_19_16_18 > 36.0402 > 0.00010262 > 1 > 17_R_21_19_16_18 > 21_S_22_17_44 > 17_R_21_19_16_18 > 21_S_22_17_44 > ZINC01298649-161 $$$$ ZINC01298651 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.4383 11.9716 8.1543 C 0 0 0 0 0 0 -5.1074 11.4898 8.2563 O 0 0 0 0 0 0 -4.6004 10.7322 7.2202 C 0 0 0 0 0 0 -5.3370 10.4083 6.0531 C 0 0 0 0 0 0 -4.7588 9.6312 5.0333 C 0 0 0 0 0 0 -3.4382 9.1650 5.1658 C 0 0 0 0 0 0 -2.6981 9.4844 6.3210 C 0 0 0 0 0 0 -3.2709 10.2679 7.3545 C 0 0 0 0 0 0 -2.5993 10.6154 8.5090 O 0 0 0 0 0 0 -1.2592 10.1771 8.6703 C 0 0 0 0 0 0 -2.8093 8.3332 4.0659 C 0 0 0 0 0 0 -2.0427 9.2067 3.0592 C 0 0 0 0 0 0 -1.4220 8.3967 2.0067 N 0 0 0 0 0 0 -2.0179 8.0725 0.8552 C 0 0 0 0 0 0 -3.1598 8.3831 0.5195 O 0 0 0 0 0 0 -1.0846 7.2770 -0.0414 C 0 0 0 0 0 0 0.1231 6.9955 0.8691 C 0 0 1 0 0 0 1.0682 7.3157 0.4282 H 0 0 0 0 0 0 -0.1979 7.8643 2.0894 C 0 0 0 0 0 0 0.5863 8.0009 3.0293 O 0 0 0 0 0 0 0.2123 5.6156 1.3853 N 0 0 1 0 0 0 0.5740 4.7862 0.2928 N 0 0 0 0 0 0 -0.1581 3.7866 -0.2358 C 0 0 0 0 0 0 0.3904 3.0053 -1.2737 C 0 0 0 0 0 0 -0.3579 1.9583 -1.8471 C 0 0 0 0 0 0 -1.6600 1.6861 -1.3854 C 0 0 0 0 0 0 -2.2126 2.4621 -0.3487 C 0 0 0 0 0 0 -1.4643 3.5086 0.2248 C 0 0 0 0 0 0 -6.6810 12.5454 9.0485 H 0 0 0 0 0 0 -6.5579 12.6336 7.2958 H 0 0 0 0 0 0 -7.1547 11.1521 8.0845 H 0 0 0 0 0 0 -6.3516 10.7462 5.9139 H 0 0 0 0 0 0 -5.3330 9.3973 4.1481 H 0 0 0 0 0 0 -1.6857 9.1183 6.3921 H 0 0 0 0 0 0 -1.1943 9.0883 8.6807 H 0 0 0 0 0 0 -0.6130 10.5723 7.8854 H 0 0 0 0 0 0 -0.8763 10.5385 9.6246 H 0 0 0 0 0 0 -3.5902 7.7658 3.5569 H 0 0 0 0 0 0 -2.1407 7.5983 4.5171 H 0 0 0 0 0 0 -1.2777 9.7869 3.5788 H 0 0 0 0 0 0 -2.7192 9.9391 2.6144 H 0 0 0 0 0 0 -0.8060 7.8768 -0.9073 H 0 0 0 0 0 0 -1.5816 6.3729 -0.3912 H 0 0 0 0 0 0 0.9202 5.5639 2.1205 H 0 0 0 0 0 0 1.5370 4.8273 -0.0182 H 0 0 0 0 0 0 1.3865 3.2006 -1.6422 H 0 0 0 0 0 0 0.0675 1.3635 -2.6422 H 0 0 0 0 0 0 -2.2343 0.8828 -1.8249 H 0 0 0 0 0 0 -3.2107 2.2558 0.0092 H 0 0 0 0 0 0 -1.9011 4.0936 1.0206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01298651 > 17_S_21_19_16_18 > 30.32 > 5.28477e-05 > 1 > 17_S_21_19_16_18 > 21_S_22_17_44 > 17_S_21_19_16_18 > 21_S_22_17_44 > ZINC01298651-162 $$$$ ZINC01301033 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.6886 5.2707 0.0849 C 0 0 0 0 0 0 -3.2622 5.6862 -0.2842 C 0 0 0 0 0 0 -2.3867 4.5953 -0.0557 O 0 0 0 0 0 0 -1.0795 4.7262 -0.3081 C 0 0 0 0 0 0 -0.5330 5.7405 -0.7547 O 0 0 0 0 0 0 -0.3048 3.5153 -0.0273 C 0 0 0 0 0 0 1.0691 3.3455 0.0286 C 0 0 0 0 0 0 1.2773 1.9463 0.2903 C 0 0 0 0 0 0 2.3868 1.0862 0.4694 C 0 0 0 0 0 0 2.1980 -0.2924 0.7133 C 0 0 0 0 0 0 0.8995 -0.8394 0.7847 C 0 0 0 0 0 0 -0.2212 -0.0049 0.6131 C 0 0 0 0 0 0 -0.0107 1.3602 0.3732 C 0 0 0 0 0 0 -0.9652 2.3301 0.1759 O 0 0 0 0 0 0 2.1313 4.4028 -0.1182 C 0 0 0 0 0 0 2.3675 4.1157 -2.5839 C 0 0 0 0 0 0 2.2036 4.8357 -3.9317 C 0 0 0 0 0 0 3.0097 6.0559 -3.9945 N 0 0 0 0 0 0 2.8367 6.9729 -2.8675 C 0 0 0 0 0 0 2.9912 6.2475 -1.5200 C 0 0 0 0 0 0 3.7263 6.3924 -5.0965 C 0 0 0 0 0 0 3.7538 7.7287 -5.5604 C 0 0 0 0 0 0 4.4992 8.0776 -6.7033 C 0 0 0 0 0 0 5.2295 7.0955 -7.3966 C 0 0 0 0 0 0 5.2119 5.7635 -6.9445 C 0 0 0 0 0 0 4.4650 5.4144 -5.8026 C 0 0 0 0 0 0 -5.0210 4.4241 -0.5166 H 0 0 0 0 0 0 -4.7563 4.9829 1.1345 H 0 0 0 0 0 0 -5.3878 6.0908 -0.0804 H 0 0 0 0 0 0 -2.9538 6.5432 0.3165 H 0 0 0 0 0 0 -3.2183 5.9857 -1.3324 H 0 0 0 0 0 0 3.3945 1.4705 0.4312 H 0 0 0 0 0 0 3.0537 -0.9411 0.8536 H 0 0 0 0 0 0 0.7650 -1.8968 0.9756 H 0 0 0 0 0 0 -1.2246 -0.4019 0.6681 H 0 0 0 0 0 0 1.9842 5.1636 0.6509 H 0 0 0 0 0 0 3.1206 3.9803 0.0669 H 0 0 0 0 0 0 3.3746 3.7028 -2.5037 H 0 0 0 0 0 0 1.6783 3.2708 -2.5505 H 0 0 0 0 0 0 1.1583 5.1131 -4.0803 H 0 0 0 0 0 0 2.4378 4.1505 -4.7474 H 0 0 0 0 0 0 1.8533 7.4411 -2.9408 H 0 0 0 0 0 0 3.5688 7.7817 -2.9133 H 0 0 0 0 0 0 2.7474 6.9378 -0.7107 H 0 0 0 0 0 0 4.0323 5.9499 -1.3802 H 0 0 0 0 0 0 3.1908 8.5034 -5.0622 H 0 0 0 0 0 0 4.5075 9.1004 -7.0523 H 0 0 0 0 0 0 5.8015 7.3634 -8.2743 H 0 0 0 0 0 0 5.7757 5.0090 -7.4745 H 0 0 0 0 0 0 4.4884 4.3870 -5.4735 H 0 0 0 0 0 0 2.1185 5.0493 -1.4546 N 0 3 0 0 0 0 1.1784 5.4105 -1.5786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01301033 > 36.6574 > 7.23249e-05 > 1 > ZINC01301033-163 $$$$ ZINC01301153 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.2352 -1.9381 3.9789 C 0 0 0 0 0 0 -2.4817 -2.1376 3.0112 C 0 0 0 0 0 0 -1.0521 -0.2421 2.3539 C 0 0 0 0 0 0 0.2960 0.1671 1.7352 C 0 0 0 0 0 0 0.2289 1.8629 1.0995 S 0 0 0 0 0 0 1.9354 2.0771 0.4571 C 0 0 0 0 0 0 2.8252 1.1303 0.5082 N 0 0 0 0 0 0 4.0943 1.3554 -0.0325 C 0 0 0 0 0 0 5.0608 0.3300 0.0238 C 0 0 0 0 0 0 6.3438 0.5329 -0.5207 C 0 0 0 0 0 0 6.6678 1.7624 -1.1253 C 0 0 0 0 0 0 5.7073 2.7902 -1.1845 C 0 0 0 0 0 0 4.4210 2.5874 -0.6385 C 0 0 0 0 0 0 3.3755 3.6637 -0.6788 C 0 0 0 0 0 0 3.6329 4.7466 -1.2111 O 0 0 0 0 0 0 2.1749 3.3625 -0.1081 N 0 0 0 0 0 0 1.1843 4.3908 -0.0685 C 0 0 0 0 0 0 0.3925 4.6612 -1.2066 C 0 0 0 0 0 0 -0.5940 5.6653 -1.1619 C 0 0 0 0 0 0 -0.8030 6.4144 0.0225 C 0 0 0 0 0 0 -0.0051 6.1412 1.1507 C 0 0 0 0 0 0 0.9861 5.1429 1.1107 C 0 0 0 0 0 0 -1.7479 7.4070 0.1554 O 0 0 0 0 0 0 -2.4504 7.8227 -1.0071 C 0 0 0 0 0 0 -0.5437 -1.3431 4.8406 H 0 0 0 0 0 0 -0.2915 -2.9902 4.2642 H 0 0 0 0 0 0 0.8147 -1.7227 3.7782 H 0 0 0 0 0 0 -3.0832 -2.0192 2.1080 H 0 0 0 0 0 0 -2.4992 -3.1972 3.2728 H 0 0 0 0 0 0 -2.9706 -1.5849 3.8158 H 0 0 0 0 0 0 -1.3007 0.4172 3.1881 H 0 0 0 0 0 0 -1.8268 -0.0834 1.6007 H 0 0 0 0 0 0 0.5632 -0.4969 0.9116 H 0 0 0 0 0 0 1.1013 0.1188 2.4689 H 0 0 0 0 0 0 4.8257 -0.6186 0.4835 H 0 0 0 0 0 0 7.0823 -0.2547 -0.4759 H 0 0 0 0 0 0 7.6525 1.9189 -1.5432 H 0 0 0 0 0 0 5.9592 3.7347 -1.6480 H 0 0 0 0 0 0 0.5436 4.1086 -2.1229 H 0 0 0 0 0 0 -1.1759 5.8459 -2.0527 H 0 0 0 0 0 0 -0.1514 6.7169 2.0532 H 0 0 0 0 0 0 1.5932 4.9651 1.9865 H 0 0 0 0 0 0 -1.7673 8.1614 -1.7874 H 0 0 0 0 0 0 -3.0800 7.0231 -1.3992 H 0 0 0 0 0 0 -3.1013 8.6596 -0.7540 H 0 0 0 0 0 0 -1.0920 -1.6630 2.7971 N 0 3 0 0 0 0 -0.7267 -2.2186 2.0338 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01301153 > 66.5965 > 7.42138e-05 > 1 > ZINC01301153-164 $$$$ ZINC01301812 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.0914 1.1391 -0.9569 C 0 0 0 0 0 0 -6.6078 -0.3067 -1.1527 C 0 0 0 0 0 0 -7.6022 -1.4924 0.7807 C 0 0 0 0 0 0 -7.4827 -1.5849 2.3106 C 0 0 0 0 0 0 -5.3121 -2.0604 0.0255 C 0 0 0 0 0 0 -3.8817 -1.4949 0.0345 C 0 0 0 0 0 0 -2.6576 -2.8277 -0.0502 S 0 0 0 0 0 0 -1.0866 -1.8797 0.0090 C 0 0 0 0 0 0 -1.0557 -0.5813 0.0733 N 0 0 0 0 0 0 0.1796 0.0714 0.1119 C 0 0 0 0 0 0 0.2146 1.4797 0.1774 C 0 0 0 0 0 0 1.4482 2.1583 0.2165 C 0 0 0 0 0 0 2.6543 1.4325 0.1905 C 0 0 0 0 0 0 2.6260 0.0263 0.1253 C 0 0 0 0 0 0 1.3896 -0.6545 0.0860 C 0 0 0 0 0 0 1.3234 -2.1525 0.0163 C 0 0 0 0 0 0 2.3675 -2.8094 -0.0062 O 0 0 0 0 0 0 0.0763 -2.7009 -0.0259 N 0 0 0 0 0 0 -0.0217 -4.1259 -0.0818 C 0 0 0 0 0 0 -0.1100 -4.8559 1.1263 C 0 0 0 0 0 0 -0.2270 -6.2578 1.1021 C 0 0 0 0 0 0 -0.2547 -6.9393 -0.1281 C 0 0 0 0 0 0 -0.1592 -6.2210 -1.3347 C 0 0 0 0 0 0 -0.0402 -4.8152 -1.3231 C 0 0 0 0 0 0 0.0880 -4.0719 -2.6419 C 0 0 0 0 0 0 -7.2348 1.6261 -1.9232 H 0 0 0 0 0 0 -8.0452 1.1971 -0.4317 H 0 0 0 0 0 0 -6.3660 1.7375 -0.4038 H 0 0 0 0 0 0 -5.6975 -0.2673 -1.7524 H 0 0 0 0 0 0 -7.3274 -0.8743 -1.7467 H 0 0 0 0 0 0 -8.4319 -0.8195 0.5590 H 0 0 0 0 0 0 -7.8853 -2.4591 0.3586 H 0 0 0 0 0 0 -6.7284 -2.3027 2.6339 H 0 0 0 0 0 0 -7.2415 -0.6189 2.7566 H 0 0 0 0 0 0 -8.4299 -1.9080 2.7461 H 0 0 0 0 0 0 -5.4847 -2.6551 -0.8740 H 0 0 0 0 0 0 -5.3930 -2.7588 0.8595 H 0 0 0 0 0 0 -3.7011 -0.9233 0.9463 H 0 0 0 0 0 0 -3.7084 -0.8239 -0.8075 H 0 0 0 0 0 0 -0.7029 2.0492 0.1980 H 0 0 0 0 0 0 1.4717 3.2375 0.2668 H 0 0 0 0 0 0 3.6015 1.9526 0.2208 H 0 0 0 0 0 0 3.5540 -0.5294 0.1058 H 0 0 0 0 0 0 -0.0775 -4.3456 2.0782 H 0 0 0 0 0 0 -0.2835 -6.8131 2.0274 H 0 0 0 0 0 0 -0.3333 -8.0171 -0.1468 H 0 0 0 0 0 0 -0.1638 -6.7618 -2.2704 H 0 0 0 0 0 0 1.0575 -3.5756 -2.7015 H 0 0 0 0 0 0 0.0130 -4.7522 -3.4907 H 0 0 0 0 0 0 -0.6948 -3.3211 -2.7445 H 0 0 0 0 0 0 -6.3502 -0.9971 0.1425 N 0 3 0 0 0 0 -5.9758 -0.2965 0.7681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01301812 > 70.919 > 6.6442e-05 > 1 > ZINC01301812-165 $$$$ ZINC01316756 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -8.6341 0.9861 5.4574 C 0 0 0 0 0 0 -7.9928 -0.2072 7.5022 C 0 0 0 0 0 0 -6.4575 1.4608 6.5402 C 0 0 0 0 0 0 -6.2814 2.9629 6.2532 C 0 0 0 0 0 0 -4.8362 3.2701 5.9329 C 0 0 0 0 0 0 -4.0742 3.7384 6.9052 N 0 0 0 0 0 0 -2.7783 3.9642 6.6058 C 0 0 0 0 0 0 -1.9130 4.4928 7.5808 C 0 0 0 0 0 0 -0.5529 4.7216 7.2968 C 0 0 0 0 0 0 -0.0415 4.4126 6.0232 C 0 0 0 0 0 0 -0.8892 3.8794 5.0336 C 0 0 0 0 0 0 -2.2569 3.6593 5.3226 C 0 0 0 0 0 0 -3.1680 3.1249 4.3903 C 0 0 0 0 0 0 -4.4543 2.9296 4.7170 N 0 0 0 0 0 0 -2.7961 2.7451 3.1525 N 0 0 0 0 0 0 -3.0831 1.7015 2.3489 C 0 0 0 0 0 0 -4.3761 1.1449 2.2604 C 0 0 0 0 0 0 -4.6310 0.0194 1.4524 C 0 0 0 0 0 0 -3.5752 -0.5179 0.6835 C 0 0 0 0 0 0 -2.2865 0.0512 0.7413 C 0 0 0 0 0 0 -2.0276 1.1628 1.5818 C 0 0 0 0 0 0 -0.7922 1.7665 1.7126 O 0 0 0 0 0 0 0.2820 1.2727 0.9244 C 0 0 0 0 0 0 -5.9751 -0.5886 1.4409 N 0 3 0 0 0 0 -6.7737 -0.2430 2.3122 O 0 0 0 0 0 0 -6.2240 -1.4293 0.5854 O 0 5 0 0 0 0 -8.2081 0.2408 4.7823 H 0 0 0 0 0 0 -9.6759 0.7150 5.6364 H 0 0 0 0 0 0 -8.6399 1.9425 4.9340 H 0 0 0 0 0 0 -7.5103 -0.1212 8.4775 H 0 0 0 0 0 0 -9.0388 -0.4630 7.6803 H 0 0 0 0 0 0 -7.5292 -1.0393 6.9686 H 0 0 0 0 0 0 -6.0195 0.8697 5.7326 H 0 0 0 0 0 0 -5.8736 1.2278 7.4329 H 0 0 0 0 0 0 -6.5973 3.5631 7.1078 H 0 0 0 0 0 0 -6.8830 3.2878 5.4041 H 0 0 0 0 0 0 -2.3058 4.7284 8.5576 H 0 0 0 0 0 0 0.0989 5.1324 8.0553 H 0 0 0 0 0 0 1.0052 4.5864 5.8063 H 0 0 0 0 0 0 -0.4756 3.6446 4.0640 H 0 0 0 0 0 0 -1.8501 3.0377 2.9522 H 0 0 0 0 0 0 -5.1928 1.5707 2.8188 H 0 0 0 0 0 0 -3.7509 -1.3762 0.0499 H 0 0 0 0 0 0 -1.5095 -0.3926 0.1374 H 0 0 0 0 0 0 0.5109 0.2341 1.1669 H 0 0 0 0 0 0 1.1770 1.8615 1.1255 H 0 0 0 0 0 0 0.0668 1.3563 -0.1419 H 0 0 0 0 0 0 -7.8762 1.0562 6.7339 N 0 3 0 0 0 0 -8.3124 1.7698 7.3034 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 48 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 48 49 1 0 0 0 M CHG 3 24 1 26 -1 48 1 M END > ZINC01316756 > -79.0431 > 5.0048e-05 > 1 > ZINC01316756-166 $$$$ ZINC01316870 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.9477 3.4303 1.0970 C 0 0 0 0 0 0 -0.6899 1.9791 0.8813 C 0 0 0 0 0 0 0.2012 1.5495 -0.0197 N 0 0 0 0 0 0 0.2646 0.1617 -0.0045 C 0 0 0 0 0 0 1.0945 -0.6518 -0.8022 C 0 0 0 0 0 0 1.0609 -2.0548 -0.6992 C 0 0 0 0 0 0 0.1798 -2.6790 0.2075 C 0 0 0 0 0 0 -0.6534 -1.8857 1.0230 C 0 0 0 0 0 0 -0.6128 -0.4848 0.9121 C 0 0 0 0 0 0 -1.5419 0.7246 1.7927 S 0 0 0 0 0 0 0.1673 -4.0217 0.2966 N 0 0 0 0 0 0 -0.7937 -4.9688 0.3052 C 0 0 0 0 0 0 -0.4838 -6.3424 0.2453 C 0 0 0 0 0 0 0.8399 -6.8435 0.2204 C 0 0 0 0 0 0 1.0637 -8.2320 0.1544 C 0 0 0 0 0 0 -0.0266 -9.1196 0.1135 C 0 0 0 0 0 0 -1.3411 -8.6158 0.1403 C 0 0 0 0 0 0 -1.5857 -7.2322 0.2111 C 0 0 0 0 0 0 -2.8526 -6.7735 0.2297 N 0 0 0 0 0 0 -3.0130 -5.4656 0.3326 C 0 0 0 0 0 0 -2.0682 -4.5426 0.3399 N 0 0 0 0 0 0 -4.4336 -4.9520 0.2874 C 0 0 0 0 0 0 -4.8433 -4.6438 -1.1627 C 0 0 0 0 0 0 -6.4216 -2.7676 -0.7744 C 0 0 0 0 0 0 -6.7414 -4.2739 -2.6853 C 0 0 0 0 0 0 -1.3113 3.8867 0.1764 H 0 0 0 0 0 0 -1.6934 3.5742 1.8788 H 0 0 0 0 0 0 -0.0272 3.9317 1.3965 H 0 0 0 0 0 0 1.7669 -0.1735 -1.4972 H 0 0 0 0 0 0 1.7138 -2.6416 -1.3296 H 0 0 0 0 0 0 -1.3222 -2.3451 1.7342 H 0 0 0 0 0 0 1.0716 -4.4306 0.1263 H 0 0 0 0 0 0 1.6921 -6.1825 0.2606 H 0 0 0 0 0 0 2.0747 -8.6200 0.1395 H 0 0 0 0 0 0 0.1463 -10.1858 0.0656 H 0 0 0 0 0 0 -2.1779 -9.2961 0.1147 H 0 0 0 0 0 0 -5.0948 -5.6981 0.7308 H 0 0 0 0 0 0 -4.4900 -4.0665 0.9209 H 0 0 0 0 0 0 -4.1473 -3.9252 -1.6012 H 0 0 0 0 0 0 -4.7285 -5.5649 -1.7380 H 0 0 0 0 0 0 -5.7916 -2.0551 -1.3106 H 0 0 0 0 0 0 -7.4581 -2.4434 -0.8829 H 0 0 0 0 0 0 -6.1784 -2.6985 0.2861 H 0 0 0 0 0 0 -6.6890 -5.3083 -3.0299 H 0 0 0 0 0 0 -7.7850 -3.9625 -2.7565 H 0 0 0 0 0 0 -6.1589 -3.6596 -3.3746 H 0 0 0 0 0 0 -6.2397 -4.1466 -1.2950 N 0 3 0 0 0 0 -6.8213 -4.7566 -0.7345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 47 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 47 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01316870 > -91.274 > 6.82456e-05 > 1 > ZINC01316870-167 $$$$ ZINC01316871 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 10.7822 0.7343 1.1422 C 0 0 0 0 0 0 9.4156 0.9550 0.5921 C 0 0 0 0 0 0 8.3803 0.1845 0.9473 N 0 0 0 0 0 0 7.2305 0.5946 0.2795 C 0 0 0 0 0 0 5.9436 0.0214 0.3862 C 0 0 0 0 0 0 4.8452 0.5371 -0.3326 C 0 0 0 0 0 0 5.0340 1.6394 -1.1910 C 0 0 0 0 0 0 6.3051 2.2283 -1.3235 C 0 0 0 0 0 0 7.3881 1.7105 -0.5916 C 0 0 0 0 0 0 9.0647 2.2465 -0.5651 S 0 0 0 0 0 0 3.6394 -0.0535 -0.2222 N 0 0 0 0 0 0 2.3739 0.3627 -0.0022 C 0 0 0 0 0 0 1.3010 -0.5484 0.0916 C 0 0 0 0 0 0 1.4473 -1.9458 -0.0822 C 0 0 0 0 0 0 0.3256 -2.7890 0.0329 C 0 0 0 0 0 0 -0.9386 -2.2436 0.3200 C 0 0 0 0 0 0 -1.0791 -0.8531 0.4898 C 0 0 0 0 0 0 0.0283 0.0067 0.3739 C 0 0 0 0 0 0 -0.1298 1.3335 0.5464 N 0 0 0 0 0 0 0.9432 2.0889 0.3900 C 0 0 0 0 0 0 2.1789 1.6834 0.1593 N 0 0 0 0 0 0 0.7742 3.5674 0.6542 C 0 0 0 0 0 0 1.0540 3.8801 2.1340 C 0 0 0 0 0 0 -0.4089 5.8658 2.4257 C 0 0 0 0 0 0 1.6474 5.6408 3.7481 C 0 0 0 0 0 0 11.4689 1.4978 0.7763 H 0 0 0 0 0 0 10.7592 0.7771 2.2311 H 0 0 0 0 0 0 11.1531 -0.2443 0.8372 H 0 0 0 0 0 0 5.8353 -0.8223 1.0486 H 0 0 0 0 0 0 4.2002 2.0298 -1.7585 H 0 0 0 0 0 0 6.4575 3.0655 -1.9877 H 0 0 0 0 0 0 3.7065 -1.0547 -0.1526 H 0 0 0 0 0 0 2.4049 -2.3871 -0.3130 H 0 0 0 0 0 0 0.4325 -3.8581 -0.1034 H 0 0 0 0 0 0 -1.7997 -2.8918 0.4057 H 0 0 0 0 0 0 -2.0493 -0.4332 0.7044 H 0 0 0 0 0 0 1.4542 4.1186 0.0027 H 0 0 0 0 0 0 -0.2379 3.8519 0.3651 H 0 0 0 0 0 0 0.3733 3.3102 2.7699 H 0 0 0 0 0 0 2.0578 3.5147 2.3620 H 0 0 0 0 0 0 -1.0509 5.3564 3.1469 H 0 0 0 0 0 0 -0.4203 6.9310 2.6632 H 0 0 0 0 0 0 -0.8594 5.7572 1.4388 H 0 0 0 0 0 0 2.6923 5.3253 3.7327 H 0 0 0 0 0 0 1.6373 6.7139 3.9468 H 0 0 0 0 0 0 1.1566 5.1387 4.5841 H 0 0 0 0 0 0 0.9752 5.3293 2.4627 N 0 3 0 0 0 0 1.5040 5.8172 1.7508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 47 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 47 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01316871 > -73.0292 > 0.00010818 > 1 > ZINC01316871-168 $$$$ ZINC01323146 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.3486 4.0200 -3.5352 C 0 0 0 0 0 0 -1.4788 1.7744 -2.8802 C 0 0 1 0 0 0 -1.0179 1.7531 -3.8699 H 0 0 0 0 0 0 -0.4861 2.2396 -1.7960 C 0 0 0 0 0 0 -1.3590 2.9935 -0.7741 C 0 0 0 0 0 0 -2.7874 2.9020 -1.3475 C 0 0 2 0 0 0 -3.3791 3.7872 -1.1052 H 0 0 0 0 0 0 -3.5213 1.6352 -0.8483 C 0 0 0 0 0 0 -2.7111 0.3492 -1.1419 C 0 0 0 0 0 0 -2.0665 0.3820 -2.5519 C 0 0 0 0 0 0 -3.5844 -0.7584 -1.0361 O 0 0 0 0 0 0 -3.1246 -1.9737 -0.6508 C 0 0 0 0 0 0 -1.9574 -2.1834 -0.3171 O 0 0 0 0 0 0 -4.2564 -3.0433 -0.5978 C 0 0 0 0 0 0 -4.9926 -3.0545 -1.9545 C 0 0 0 0 0 0 -4.3031 -3.3990 -3.1439 C 0 0 0 0 0 0 -4.9639 -3.4084 -4.3876 C 0 0 0 0 0 0 -6.3280 -3.0742 -4.4626 C 0 0 0 0 0 0 -7.0298 -2.7345 -3.2920 C 0 0 0 0 0 0 -6.3684 -2.7264 -2.0484 C 0 0 0 0 0 0 -3.7877 -4.4818 -0.2714 C 0 0 0 0 0 0 -2.5713 -5.0233 -0.7631 C 0 0 0 0 0 0 -2.1887 -6.3448 -0.4617 C 0 0 0 0 0 0 -3.0223 -7.1588 0.3248 C 0 0 0 0 0 0 -4.2435 -6.6512 0.8009 C 0 0 0 0 0 0 -4.6236 -5.3291 0.5001 C 0 0 0 0 0 0 -5.1082 -2.5849 0.4412 O 0 0 0 0 0 0 -2.2077 3.8296 -4.6003 H 0 0 0 0 0 0 -3.2042 4.6892 -3.4319 H 0 0 0 0 0 0 -1.4656 4.5461 -3.1693 H 0 0 0 0 0 0 0.0616 1.4086 -1.3467 H 0 0 0 0 0 0 0.2591 2.9153 -2.2200 H 0 0 0 0 0 0 -1.2839 2.5741 0.2312 H 0 0 0 0 0 0 -1.0374 4.0344 -0.7057 H 0 0 0 0 0 0 -3.7177 1.7039 0.2232 H 0 0 0 0 0 0 -4.5019 1.5720 -1.3241 H 0 0 0 0 0 0 -1.9213 0.2771 -0.3918 H 0 0 0 0 0 0 -2.8095 0.1126 -3.3051 H 0 0 0 0 0 0 -1.2898 -0.3826 -2.6154 H 0 0 0 0 0 0 -3.2594 -3.6726 -3.1106 H 0 0 0 0 0 0 -4.4284 -3.6879 -5.2839 H 0 0 0 0 0 0 -6.8404 -3.0941 -5.4141 H 0 0 0 0 0 0 -8.0818 -2.4924 -3.3441 H 0 0 0 0 0 0 -6.9361 -2.4732 -1.1645 H 0 0 0 0 0 0 -1.9088 -4.4359 -1.3799 H 0 0 0 0 0 0 -1.2551 -6.7379 -0.8383 H 0 0 0 0 0 0 -2.7314 -8.1744 0.5533 H 0 0 0 0 0 0 -4.8951 -7.2801 1.3909 H 0 0 0 0 0 0 -5.5811 -4.9781 0.8581 H 0 0 0 0 0 0 -4.6193 -2.6892 1.2434 H 0 0 0 0 0 0 -2.5876 2.7500 -2.8048 N 0 3 0 0 0 0 -3.4182 2.3371 -3.2095 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 51 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 51 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01323146 > 2_S_51_10_4_3 > 6_R_51_8_5_7 > 103.768 > 9.18821e-05 > 1 > 2_S_51_10_4_3 > 6_R_51_8_5_7 > 2_S_51_10_4_3 > 6_R_51_8_5_7 > ZINC01323146-169 $$$$ ZINC01323516 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.0393 5.7866 2.7464 C 0 0 0 0 0 0 -5.4806 3.4075 3.0438 C 0 0 0 0 0 0 -4.5901 4.6729 1.0845 C 0 0 0 0 0 0 -3.2917 3.8791 0.9421 C 0 0 0 0 0 0 -3.1583 2.6900 0.1539 C 0 0 0 0 0 0 -4.0934 1.8887 -0.5920 C 0 0 0 0 0 0 -3.2925 0.9145 -1.1412 C 0 0 0 0 0 0 -1.9657 1.0290 -0.7936 O 0 0 0 0 0 0 -1.8684 2.1325 0.0316 C 0 0 0 0 0 0 -0.7301 2.6472 0.6672 C 0 0 0 0 0 0 0.5252 2.0277 0.5043 C 0 0 0 0 0 0 1.6538 2.5477 1.1645 C 0 0 0 0 0 0 1.5249 3.6824 1.9871 C 0 0 0 0 0 0 0.2700 4.3028 2.1493 C 0 0 0 0 0 0 -0.8718 3.7921 1.4853 C 0 0 0 0 0 0 -2.1491 4.3949 1.6172 C 0 0 0 0 0 0 -2.3038 5.4913 2.4242 O 0 0 0 0 0 0 -5.5679 1.9564 -0.7258 C 0 0 0 0 0 0 -6.2539 2.1840 0.2720 O 0 0 0 0 0 0 -6.1712 1.7378 -2.0716 C 0 0 0 0 0 0 -5.4505 1.9724 -3.2671 C 0 0 0 0 0 0 -6.0560 1.7664 -4.5229 C 0 0 0 0 0 0 -7.3996 1.3274 -4.6089 C 0 0 0 0 0 0 -8.1171 1.1059 -3.4183 C 0 0 0 0 0 0 -7.5144 1.3104 -2.1623 C 0 0 0 0 0 0 -8.0700 1.1015 -5.7899 O 0 0 0 0 0 0 -7.3655 1.2823 -7.0100 C 0 0 0 0 0 0 -6.9649 5.6016 2.1982 H 0 0 0 0 0 0 -6.2819 5.8521 3.8083 H 0 0 0 0 0 0 -5.6515 6.7597 2.4405 H 0 0 0 0 0 0 -4.7545 2.6192 2.8404 H 0 0 0 0 0 0 -5.5969 3.4673 4.1267 H 0 0 0 0 0 0 -6.4408 3.1009 2.6278 H 0 0 0 0 0 0 -4.3494 5.6909 0.7719 H 0 0 0 0 0 0 -5.3802 4.3808 0.4043 H 0 0 0 0 0 0 -3.5049 0.0619 -1.7725 H 0 0 0 0 0 0 0.6251 1.1527 -0.1230 H 0 0 0 0 0 0 2.6179 2.0738 1.0415 H 0 0 0 0 0 0 2.3949 4.0764 2.4942 H 0 0 0 0 0 0 0.2168 5.1690 2.7899 H 0 0 0 0 0 0 -1.4614 5.8510 2.6810 H 0 0 0 0 0 0 -4.4277 2.3200 -3.2427 H 0 0 0 0 0 0 -5.4697 1.9551 -5.4097 H 0 0 0 0 0 0 -9.1440 0.7731 -3.4744 H 0 0 0 0 0 0 -8.0941 1.1298 -1.2676 H 0 0 0 0 0 0 -7.0364 2.3151 -7.1312 H 0 0 0 0 0 0 -6.5035 0.6170 -7.0758 H 0 0 0 0 0 0 -8.0262 1.0477 -7.8447 H 0 0 0 0 0 0 -5.0472 4.7161 2.4962 N 0 3 0 0 0 0 -4.1968 4.9801 2.9873 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 49 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 49 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01323516 > 46.1073 > 0.000104308 > 1 > ZINC01323516-170 $$$$ ZINC01391378 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.9164 -1.4065 0.2545 C 0 0 0 0 0 0 1.4384 -0.1206 0.7380 N 0 0 2 0 0 0 0.1083 0.1814 0.2361 C 0 0 2 0 0 0 0.0679 -0.0519 -0.8297 H 0 0 0 0 0 0 0.0967 1.6862 0.4131 C 0 0 0 0 0 0 1.5452 2.0966 0.1441 C 0 0 1 0 0 0 1.9084 2.7116 0.9690 H 0 0 0 0 0 0 2.2721 0.8709 0.1018 O 0 0 0 0 0 0 1.7291 2.8324 -1.1890 C 0 0 0 0 0 0 3.0412 3.3613 -1.2588 O 0 0 0 0 0 0 3.4279 4.0137 -2.3652 C 0 0 0 0 0 0 2.6870 4.2110 -3.3302 O 0 0 0 0 0 0 4.8422 4.4840 -2.2998 C 0 0 0 0 0 0 5.6769 4.1973 -1.1935 C 0 0 0 0 0 0 7.0094 4.6549 -1.1606 C 0 0 0 0 0 0 7.5367 5.4107 -2.2363 C 0 0 0 0 0 0 6.7042 5.6934 -3.3361 C 0 0 0 0 0 0 5.3724 5.2363 -3.3711 C 0 0 0 0 0 0 8.8247 5.8968 -2.2871 O 0 0 0 0 0 0 9.6880 5.6198 -1.1944 C 0 0 0 0 0 0 -1.0331 -0.5251 0.9549 C 0 0 0 0 0 0 -0.9837 -0.7551 2.3480 C 0 0 0 0 0 0 -2.0526 -1.3998 3.0003 C 0 0 0 0 0 0 -3.1791 -1.8147 2.2646 C 0 0 0 0 0 0 -3.2367 -1.5832 0.8768 C 0 0 0 0 0 0 -2.1675 -0.9386 0.2244 C 0 0 0 0 0 0 1.9223 -1.4477 -0.8354 H 0 0 0 0 0 0 2.9330 -1.5820 0.6071 H 0 0 0 0 0 0 1.2873 -2.2154 0.6281 H 0 0 0 0 0 0 -0.6304 2.1757 -0.2349 H 0 0 0 0 0 0 -0.1584 1.9398 1.4430 H 0 0 0 0 0 0 1.5412 2.1581 -2.0259 H 0 0 0 0 0 0 1.0156 3.6544 -1.2620 H 0 0 0 0 0 0 5.3069 3.6200 -0.3582 H 0 0 0 0 0 0 7.6070 4.4102 -0.2962 H 0 0 0 0 0 0 7.0944 6.2680 -4.1634 H 0 0 0 0 0 0 4.7567 5.4679 -4.2290 H 0 0 0 0 0 0 9.8360 4.5468 -1.0654 H 0 0 0 0 0 0 10.6639 6.0661 -1.3852 H 0 0 0 0 0 0 9.3060 6.0472 -0.2664 H 0 0 0 0 0 0 -0.1225 -0.4375 2.9190 H 0 0 0 0 0 0 -2.0075 -1.5753 4.0654 H 0 0 0 0 0 0 -3.9991 -2.3093 2.7650 H 0 0 0 0 0 0 -4.1022 -1.9000 0.3128 H 0 0 0 0 0 0 -2.2221 -0.7635 -0.8403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01391378 > 2_R_8_3_1 > 3_R_2_21_5_4 > 6_R_8_9_5_7 > 23.9958 > 0.000122117 > 1 > 2_R_8_3_1 > 3_R_2_21_5_4 > 6_R_8_9_5_7 > 2_R_8_3_1 > 3_R_2_21_5_4 > 6_R_8_9_5_7 > ZINC01391378-171 $$$$ ZINC01428513 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.8487 -2.4820 3.2454 C 0 0 0 0 0 0 -1.4566 -1.1166 3.4824 C 0 0 0 0 0 0 -0.6437 0.0304 3.5054 C 0 0 0 0 0 0 -1.2316 1.2954 3.7325 C 0 0 0 0 0 0 -2.6358 1.3946 3.9417 C 0 0 0 0 0 0 -3.5494 2.5036 4.2100 C 0 0 0 0 0 0 -4.8622 2.0738 4.2807 C 0 0 0 0 0 0 -5.0495 0.3483 4.1450 S 0 0 0 0 0 0 -3.3305 0.1415 3.8870 C 0 0 0 0 0 0 -2.7904 -1.0942 3.6675 N 0 0 0 0 0 0 -6.1394 2.7928 4.5058 C 0 0 0 0 0 0 -6.8840 2.4332 5.4193 O 0 0 0 0 0 0 -6.4338 3.8467 3.7049 N 0 0 0 0 0 0 -5.7860 4.0895 2.4103 C 0 0 0 0 0 0 -7.3976 4.8737 4.1207 C 0 0 0 0 0 0 -6.9808 5.6083 5.3868 C 0 0 0 0 0 0 -7.6597 5.3863 6.6033 C 0 0 0 0 0 0 -7.2556 6.0608 7.7717 C 0 0 0 0 0 0 -6.1726 6.9601 7.7284 C 0 0 0 0 0 0 -5.4911 7.1827 6.5163 C 0 0 0 0 0 0 -5.8933 6.5068 5.3481 C 0 0 0 0 0 0 -3.0947 3.8319 4.3792 N 0 0 0 0 0 0 -0.3612 2.5398 3.7394 C 0 0 0 0 0 0 1.0055 2.2623 3.4654 O 0 0 0 0 0 0 1.8108 3.4284 3.4617 C 0 0 0 0 0 0 -0.5301 -2.9187 4.1918 H 0 0 0 0 0 0 0.0176 -2.4122 2.5875 H 0 0 0 0 0 0 -1.5699 -3.1566 2.7822 H 0 0 0 0 0 0 0.4224 -0.0566 3.3477 H 0 0 0 0 0 0 -5.4141 3.1721 1.9520 H 0 0 0 0 0 0 -6.4808 4.5301 1.6951 H 0 0 0 0 0 0 -4.9458 4.7737 2.5292 H 0 0 0 0 0 0 -7.5534 5.6158 3.3371 H 0 0 0 0 0 0 -8.3690 4.4007 4.2756 H 0 0 0 0 0 0 -8.4812 4.6851 6.6481 H 0 0 0 0 0 0 -7.7746 5.8829 8.7024 H 0 0 0 0 0 0 -5.8639 7.4762 8.6260 H 0 0 0 0 0 0 -4.6603 7.8725 6.4837 H 0 0 0 0 0 0 -5.3668 6.6812 4.4208 H 0 0 0 0 0 0 -2.1312 3.9817 4.6408 H 0 0 0 0 0 0 -3.7239 4.4886 4.8269 H 0 0 0 0 0 0 -0.7473 3.2368 2.9936 H 0 0 0 0 0 0 -0.4434 3.0147 4.7181 H 0 0 0 0 0 0 1.4829 4.1333 2.6964 H 0 0 0 0 0 0 1.7885 3.9279 4.4312 H 0 0 0 0 0 0 2.8449 3.1583 3.2475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC01428513 > 49.2101 > 0.000122902 > 1 > ZINC01428513-172 $$$$ ZINC01482582 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.8617 4.8351 -1.9526 C 0 0 0 0 0 0 5.6005 4.4350 -1.4726 C 0 0 0 0 0 0 5.4881 3.6675 -0.2958 C 0 0 0 0 0 0 6.6699 3.2722 0.3803 C 0 0 0 0 0 0 7.9315 3.6677 -0.1033 C 0 0 0 0 0 0 8.0321 4.4603 -1.2639 C 0 0 0 0 0 0 9.3903 4.9525 -1.7432 C 0 0 0 0 0 0 9.7742 6.3135 -1.3576 N 0 0 0 0 0 0 9.2512 7.1371 -0.4351 C 0 0 0 0 0 0 8.3666 6.8301 0.3606 O 0 0 0 0 0 0 9.9001 8.4879 -0.3668 C 0 0 0 0 0 0 10.3364 9.1526 -1.5486 C 0 0 0 0 0 0 10.9356 10.4320 -1.4823 C 0 0 0 0 0 0 11.0756 11.0246 -0.2183 C 0 0 0 0 0 0 10.6417 10.3940 0.9284 C 0 0 0 0 0 0 10.0432 9.1253 0.8906 C 0 0 0 0 0 0 10.8888 11.1843 2.0031 O 0 0 0 0 0 0 11.4977 12.3442 1.4952 C 0 0 0 0 0 0 11.6090 12.2308 0.0992 O 0 0 0 0 0 0 4.2153 3.3521 0.1254 O 0 0 0 0 0 0 4.0592 2.8717 1.4526 C 0 0 0 0 0 0 2.5482 2.8472 1.7222 C 0 0 0 0 0 0 0.3477 2.4022 0.6209 C 0 0 0 0 0 0 -0.3242 1.0440 0.3787 C 0 0 0 0 0 0 0.7907 0.1544 -0.1638 C 0 0 0 0 0 0 2.0338 0.6996 0.5335 C 0 0 0 0 0 0 6.9282 5.4540 -2.8359 H 0 0 0 0 0 0 4.7133 4.7493 -2.0022 H 0 0 0 0 0 0 6.6489 2.6803 1.2821 H 0 0 0 0 0 0 8.8241 3.3902 0.4391 H 0 0 0 0 0 0 10.1619 4.2708 -1.3832 H 0 0 0 0 0 0 9.4180 4.8866 -2.8314 H 0 0 0 0 0 0 10.5495 6.7082 -1.8658 H 0 0 0 0 0 0 10.2023 8.6953 -2.5179 H 0 0 0 0 0 0 11.2699 10.9459 -2.3716 H 0 0 0 0 0 0 9.7032 8.6505 1.7999 H 0 0 0 0 0 0 12.4899 12.4593 1.9335 H 0 0 0 0 0 0 10.8910 13.2157 1.7444 H 0 0 0 0 0 0 4.5564 3.5249 2.1727 H 0 0 0 0 0 0 4.4856 1.8719 1.5487 H 0 0 0 0 0 0 2.1997 3.8800 1.7827 H 0 0 0 0 0 0 2.3330 2.3877 2.6884 H 0 0 0 0 0 0 0.1087 3.1028 -0.1813 H 0 0 0 0 0 0 -0.0088 2.8433 1.5540 H 0 0 0 0 0 0 -0.6891 0.6391 1.3246 H 0 0 0 0 0 0 -1.1784 1.1092 -0.2977 H 0 0 0 0 0 0 0.6221 -0.9056 0.0352 H 0 0 0 0 0 0 0.8777 0.2787 -1.2448 H 0 0 0 0 0 0 2.1074 0.2639 1.5322 H 0 0 0 0 0 0 2.9511 0.4576 -0.0064 H 0 0 0 0 0 0 1.8129 2.1610 0.6295 N 0 3 0 0 0 0 2.1717 2.5610 -0.2311 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01482582 > 49.5228 > 8.58235e-05 > 1 > ZINC01482582-173 $$$$ ZINC01485343 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 10.1031 -5.2087 -7.6722 C 0 0 0 0 0 0 9.2874 -4.1522 -7.1912 O 0 0 0 0 0 0 8.7750 -3.2773 -8.0614 C 0 0 0 0 0 0 8.9252 -3.3153 -9.2799 O 0 0 0 0 0 0 7.9435 -2.1797 -7.3728 C 0 0 0 0 0 0 6.7245 -2.7553 -6.5900 C 0 0 0 0 0 0 5.3977 -2.6947 -7.3820 C 0 0 2 0 0 0 4.5936 -3.0829 -6.7551 H 0 0 0 0 0 0 5.4684 -3.4508 -8.7232 C 0 0 0 0 0 0 5.8867 -2.3792 -9.7451 C 0 0 0 0 0 0 6.1100 -1.1143 -8.8997 C 0 0 2 0 0 0 5.8922 -0.2136 -9.4772 H 0 0 0 0 0 0 7.5412 -1.0016 -8.3157 C 0 0 0 0 0 0 3.7748 -0.8918 -8.0342 C 0 0 0 0 0 0 2.9981 -0.6937 -6.7259 C 0 0 0 0 0 0 3.8115 0.1356 -5.9084 O 0 0 0 0 0 0 3.3518 0.4623 -4.6513 C 0 0 0 0 0 0 4.1725 1.3029 -3.8721 C 0 0 0 0 0 0 3.7836 1.6917 -2.5761 C 0 0 0 0 0 0 2.5613 1.2415 -2.0389 C 0 0 0 0 0 0 1.7363 0.3975 -2.8090 C 0 0 0 0 0 0 2.1234 0.0102 -4.1061 C 0 0 0 0 0 0 2.1282 1.6667 -0.6444 C 0 0 0 0 0 0 0.7957 2.3958 -0.6422 C 0 0 0 0 0 0 -0.3345 1.8160 -0.0266 C 0 0 0 0 0 0 -1.5677 2.4966 -0.0276 C 0 0 0 0 0 0 -1.6763 3.7585 -0.6430 C 0 0 0 0 0 0 -0.5511 4.3405 -1.2578 C 0 0 0 0 0 0 0.6825 3.6608 -1.2572 C 0 0 0 0 0 0 10.9826 -4.8183 -8.1863 H 0 0 0 0 0 0 10.4422 -5.8265 -6.8407 H 0 0 0 0 0 0 9.5500 -5.8441 -8.3653 H 0 0 0 0 0 0 8.6398 -1.7747 -6.6368 H 0 0 0 0 0 0 6.9097 -3.7837 -6.2731 H 0 0 0 0 0 0 6.6121 -2.1956 -5.6600 H 0 0 0 0 0 0 6.1585 -4.2954 -8.6936 H 0 0 0 0 0 0 4.4909 -3.8551 -8.9910 H 0 0 0 0 0 0 5.0738 -2.2150 -10.4544 H 0 0 0 0 0 0 6.7567 -2.6588 -10.3390 H 0 0 0 0 0 0 8.2615 -0.8831 -9.1280 H 0 0 0 0 0 0 7.6164 -0.0715 -7.7505 H 0 0 0 0 0 0 3.2728 -1.6151 -8.6785 H 0 0 0 0 0 0 3.7699 0.0584 -8.5707 H 0 0 0 0 0 0 2.8132 -1.6523 -6.2387 H 0 0 0 0 0 0 2.0339 -0.2227 -6.9260 H 0 0 0 0 0 0 5.1093 1.6655 -4.2690 H 0 0 0 0 0 0 4.4245 2.3435 -1.9991 H 0 0 0 0 0 0 0.7924 0.0577 -2.4052 H 0 0 0 0 0 0 1.4459 -0.6276 -4.6523 H 0 0 0 0 0 0 2.8799 2.3178 -0.1961 H 0 0 0 0 0 0 2.0730 0.7821 -0.0087 H 0 0 0 0 0 0 -0.2631 0.8496 0.4513 H 0 0 0 0 0 0 -2.4311 2.0528 0.4472 H 0 0 0 0 0 0 -2.6220 4.2815 -0.6405 H 0 0 0 0 0 0 -0.6346 5.3100 -1.7277 H 0 0 0 0 0 0 1.5419 4.1123 -1.7316 H 0 0 0 0 0 0 5.1844 -1.2826 -7.7627 N 0 3 0 0 0 0 5.4855 -0.6826 -7.0032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 57 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 57 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC01485343 > 7_S_57_6_9_8 > 11_R_57_13_10_12 > 59.6892 > 8.95157e-05 > 1 > 7_S_57_6_9_8 > 11_R_57_13_10_12 > 7_S_57_6_9_8 > 11_R_57_13_10_12 > ZINC01485343-174 $$$$ ZINC01488561 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.3908 7.3472 -1.2868 C 0 0 0 0 0 0 3.3065 6.5430 -0.2193 C 0 0 0 0 0 0 2.5360 5.3104 0.3066 C 0 0 2 0 0 0 1.5405 5.6454 0.6055 H 0 0 0 0 0 0 3.1928 4.6474 1.5452 C 0 0 0 0 0 0 4.5334 3.9420 1.2451 C 0 0 0 0 0 0 4.4953 3.1233 -0.0638 C 0 0 0 0 0 0 3.7902 3.8448 -1.2412 C 0 0 2 0 0 0 3.7024 3.1270 -2.0594 H 0 0 0 0 0 0 4.5703 5.0645 -1.7814 C 0 0 0 0 0 0 2.3754 4.2981 -0.8381 C 0 0 0 0 0 0 1.5794 3.2096 -0.4070 O 0 0 0 0 0 0 0.8681 2.4769 -1.2901 C 0 0 0 0 0 0 0.9026 2.6607 -2.5090 O 0 0 0 0 0 0 0.1518 1.2646 -0.6266 C 0 0 0 0 0 0 -0.9755 0.6368 -1.4787 C 0 0 0 0 0 0 -1.7850 1.3946 -2.3649 C 0 0 0 0 0 0 -2.8144 0.7844 -3.1076 C 0 0 0 0 0 0 -3.0641 -0.5923 -2.9688 C 0 0 0 0 0 0 -2.2882 -1.3559 -2.0792 C 0 0 0 0 0 0 -1.2585 -0.7448 -1.3384 C 0 0 0 0 0 0 -0.4263 1.6929 0.7389 C 0 0 0 0 0 0 -1.5395 2.5667 0.8047 C 0 0 0 0 0 0 -2.0652 2.9765 2.0453 C 0 0 0 0 0 0 -1.4848 2.5189 3.2420 C 0 0 0 0 0 0 -0.3802 1.6494 3.1956 C 0 0 0 0 0 0 0.1443 1.2390 1.9546 C 0 0 0 0 0 0 1.1882 0.3088 -0.4702 O 0 0 0 0 0 0 4.8876 7.8134 -2.1358 H 0 0 0 0 0 0 5.5019 8.1005 -0.5050 H 0 0 0 0 0 0 6.3933 7.0574 -1.6063 H 0 0 0 0 0 0 2.7108 7.0413 -0.9869 H 0 0 0 0 0 0 3.4376 7.2663 0.5875 H 0 0 0 0 0 0 3.3206 5.3733 2.3497 H 0 0 0 0 0 0 2.4990 3.9033 1.9437 H 0 0 0 0 0 0 5.3501 4.6617 1.2245 H 0 0 0 0 0 0 4.7796 3.2762 2.0752 H 0 0 0 0 0 0 5.5038 2.8171 -0.3464 H 0 0 0 0 0 0 3.9610 2.1914 0.1352 H 0 0 0 0 0 0 5.5801 4.7601 -2.0622 H 0 0 0 0 0 0 4.0909 5.4236 -2.6946 H 0 0 0 0 0 0 1.8863 4.7931 -1.6797 H 0 0 0 0 0 0 -1.6332 2.4562 -2.4888 H 0 0 0 0 0 0 -3.4184 1.3738 -3.7826 H 0 0 0 0 0 0 -3.8567 -1.0605 -3.5354 H 0 0 0 0 0 0 -2.4885 -2.4111 -1.9577 H 0 0 0 0 0 0 -0.6923 -1.3487 -0.6429 H 0 0 0 0 0 0 -2.0077 2.9249 -0.0998 H 0 0 0 0 0 0 -2.9220 3.6342 2.0797 H 0 0 0 0 0 0 -1.8936 2.8248 4.1946 H 0 0 0 0 0 0 0.0605 1.2874 4.1136 H 0 0 0 0 0 0 0.9896 0.5662 1.9486 H 0 0 0 0 0 0 1.4052 0.0224 -1.3445 H 0 0 0 0 0 0 4.6332 6.1747 -0.7894 N 0 3 0 0 0 0 5.1580 5.7993 -0.0098 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01488561 > 3_S_11_2_5_4 > 8_R_11_10_7_9 > 89.0736 > 7.70053e-05 > 1 > 3_S_11_2_5_4 > 8_R_11_10_7_9 > 3_S_11_2_5_4 > 8_R_11_10_7_9 > ZINC01488561-175 $$$$ ZINC01488993 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -11.7714 8.6596 -2.3603 C 0 0 0 0 0 0 -10.3115 9.0485 -2.1142 C 0 0 0 0 0 0 -9.5606 7.8813 -1.8157 O 0 0 0 0 0 0 -8.2536 7.9909 -1.5658 C 0 0 0 0 0 0 -7.6003 9.0320 -1.5642 O 0 0 0 0 0 0 -7.6044 6.6407 -1.2635 C 0 0 0 0 0 0 -6.0864 6.7654 -1.0103 C 0 0 0 0 0 0 -3.9383 5.5536 -0.9867 C 0 0 0 0 0 0 -3.2722 4.1710 -0.9199 C 0 0 0 0 0 0 -3.6169 3.4408 0.3901 C 0 0 0 0 0 0 -5.1472 3.3858 0.5609 C 0 0 0 0 0 0 -5.7671 4.7902 0.4688 C 0 0 0 0 0 0 -2.9603 2.1268 0.5019 N 0 0 0 0 0 0 -1.9688 2.0182 1.4177 C 0 0 0 0 0 0 -2.3075 2.2610 2.7704 C 0 0 0 0 0 0 -1.3372 2.2186 3.7857 C 0 0 0 0 0 0 -0.0045 1.9262 3.4602 C 0 0 0 0 0 0 0.3444 1.6638 2.1243 C 0 0 0 0 0 0 -0.6150 1.6972 1.0860 C 0 0 0 0 0 0 -0.0727 1.3075 -0.2994 C 0 0 0 0 0 0 -1.0625 1.7690 -1.7525 S 0 0 0 0 0 0 -2.5412 0.8584 -1.4845 C 0 0 0 0 0 0 -3.3120 1.1192 -0.3315 C 0 0 0 0 0 0 -4.4445 0.3194 -0.0665 C 0 0 0 0 0 0 -4.8235 -0.6968 -0.9664 C 0 0 0 0 0 0 -4.0681 -0.9249 -2.1336 C 0 0 0 0 0 0 -2.9212 -0.1491 -2.3909 C 0 0 0 0 0 0 -12.2065 8.1831 -1.4815 H 0 0 0 0 0 0 -12.3720 9.5395 -2.5923 H 0 0 0 0 0 0 -11.8596 7.9674 -3.1980 H 0 0 0 0 0 0 -10.2457 9.7552 -1.2853 H 0 0 0 0 0 0 -9.8999 9.5401 -2.9971 H 0 0 0 0 0 0 -7.8013 5.9819 -2.1097 H 0 0 0 0 0 0 -8.1179 6.2199 -0.3995 H 0 0 0 0 0 0 -5.8943 7.4105 -0.1500 H 0 0 0 0 0 0 -5.6387 7.2679 -1.8709 H 0 0 0 0 0 0 -3.5205 6.2045 -0.2158 H 0 0 0 0 0 0 -3.6984 6.0134 -1.9471 H 0 0 0 0 0 0 -2.1908 4.2970 -0.9940 H 0 0 0 0 0 0 -3.5715 3.5735 -1.7824 H 0 0 0 0 0 0 -3.2341 4.0751 1.1927 H 0 0 0 0 0 0 -5.5977 2.7512 -0.2029 H 0 0 0 0 0 0 -5.3961 2.9357 1.5234 H 0 0 0 0 0 0 -5.4265 5.4024 1.3064 H 0 0 0 0 0 0 -6.8487 4.6988 0.5694 H 0 0 0 0 0 0 -3.3285 2.4791 3.0443 H 0 0 0 0 0 0 -1.6148 2.4052 4.8131 H 0 0 0 0 0 0 0.7480 1.8869 4.2357 H 0 0 0 0 0 0 1.3720 1.4156 1.8993 H 0 0 0 0 0 0 0.0674 0.2263 -0.3161 H 0 0 0 0 0 0 0.9150 1.7506 -0.4296 H 0 0 0 0 0 0 -5.0229 0.4780 0.8312 H 0 0 0 0 0 0 -5.6895 -1.3088 -0.7572 H 0 0 0 0 0 0 -4.3544 -1.7093 -2.8204 H 0 0 0 0 0 0 -2.3219 -0.3413 -3.2691 H 0 0 0 0 0 0 -5.4134 5.4522 -0.8185 N 0 3 0 0 0 0 -5.7331 4.8475 -1.5637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 56 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 56 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01488993 > 41.4895 > 8.82089e-05 > 1 > ZINC01488993-176 $$$$ ZINC01489636 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.3976 -6.2495 2.0759 C 0 0 0 0 0 0 -7.3078 -6.8933 1.2674 C 0 0 0 0 0 0 -7.3538 -8.2682 0.8794 C 0 0 0 0 0 0 -6.2700 -8.6655 0.1443 C 0 0 0 0 0 0 -5.1563 -7.3559 -0.1026 S 0 0 0 0 0 0 -6.1658 -6.2600 0.8194 C 0 0 0 0 0 0 -5.7562 -4.8631 0.9811 C 0 0 0 0 0 0 -6.6022 -3.9106 0.9526 N 0 0 0 0 0 0 -5.9730 -2.6417 1.1686 O 0 0 0 0 0 0 -4.2653 -4.6225 1.2286 C 0 0 0 0 0 0 -3.5706 -4.0195 -0.0112 C 0 0 0 0 0 0 -1.3470 -3.6651 -1.0279 C 0 0 0 0 0 0 0.1461 -3.4319 -0.7378 C 0 0 0 0 0 0 0.3308 -2.2485 0.0947 N 0 0 0 0 0 0 -0.4619 -2.2098 1.3211 C 0 0 0 0 0 0 -1.9521 -2.4523 1.0278 C 0 0 0 0 0 0 1.1009 -1.2099 -0.3118 C 0 0 0 0 0 0 2.4351 -1.4673 -0.6958 C 0 0 0 0 0 0 3.2749 -0.4223 -1.1189 C 0 0 0 0 0 0 2.7831 0.8926 -1.1666 C 0 0 0 0 0 0 1.4519 1.1607 -0.7979 C 0 0 0 0 0 0 0.5912 0.1167 -0.3709 C 0 0 0 0 0 0 -0.7350 0.3245 -0.0375 O 0 0 0 0 0 0 -1.2375 1.6540 -0.0600 C 0 0 0 0 0 0 -8.9662 -5.5396 1.4745 H 0 0 0 0 0 0 -9.1026 -6.9865 2.4615 H 0 0 0 0 0 0 -7.9939 -5.7090 2.9323 H 0 0 0 0 0 0 -8.1785 -8.9144 1.1483 H 0 0 0 0 0 0 -6.0690 -9.6441 -0.2716 H 0 0 0 0 0 0 -6.7243 -2.0627 1.2371 H 0 0 0 0 0 0 -3.7832 -5.5544 1.5241 H 0 0 0 0 0 0 -4.1707 -3.9740 2.0991 H 0 0 0 0 0 0 -4.0878 -3.1268 -0.3679 H 0 0 0 0 0 0 -3.6484 -4.7458 -0.8222 H 0 0 0 0 0 0 -1.7220 -2.8710 -1.6772 H 0 0 0 0 0 0 -1.4629 -4.6019 -1.5754 H 0 0 0 0 0 0 0.6858 -3.3244 -1.6812 H 0 0 0 0 0 0 0.5823 -4.2942 -0.2308 H 0 0 0 0 0 0 -0.0810 -2.9723 2.0025 H 0 0 0 0 0 0 -0.3286 -1.2591 1.8415 H 0 0 0 0 0 0 -2.3659 -1.6025 0.4820 H 0 0 0 0 0 0 -2.4937 -2.5043 1.9721 H 0 0 0 0 0 0 2.8340 -2.4699 -0.6512 H 0 0 0 0 0 0 4.2977 -0.6283 -1.4017 H 0 0 0 0 0 0 3.4273 1.6985 -1.4902 H 0 0 0 0 0 0 1.1167 2.1844 -0.8612 H 0 0 0 0 0 0 -2.2815 1.6502 0.2528 H 0 0 0 0 0 0 -0.6916 2.3002 0.6290 H 0 0 0 0 0 0 -1.1982 2.0794 -1.0638 H 0 0 0 0 0 0 -2.1411 -3.6943 0.2295 N 0 3 0 0 0 0 -1.7407 -4.4417 0.7764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01489636 > 55.1031 > 9.53636e-05 > 1 > ZINC01489636-177 $$$$ ZINC01493086 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.2586 -0.9989 -0.8110 C 0 0 0 0 0 0 0.4301 -0.4821 0.3711 C 0 0 0 0 0 0 0.0402 1.0035 0.2053 C 0 0 0 0 0 0 -1.9872 0.9471 1.6663 C 0 0 0 0 0 0 -2.9831 1.0303 0.4928 C 0 0 0 0 0 0 -4.3884 0.5363 0.8695 C 0 0 0 0 0 0 -5.3353 0.6277 -0.3088 C 0 0 0 0 0 0 -6.0944 1.7984 -0.5194 C 0 0 0 0 0 0 -6.9660 1.8862 -1.6222 C 0 0 0 0 0 0 -7.0813 0.8058 -2.5176 C 0 0 0 0 0 0 -6.3259 -0.3640 -2.3096 C 0 0 0 0 0 0 -5.4538 -0.4538 -1.2074 C 0 0 0 0 0 0 0.1704 1.7611 2.6326 C 0 0 1 0 0 0 0.1380 0.8191 3.1849 H 0 0 0 0 0 0 1.6655 2.0777 2.3813 C 0 0 0 0 0 0 2.4795 2.1068 3.6828 C 0 0 0 0 0 0 1.8039 2.8395 4.8343 C 0 0 0 0 0 0 0.4336 3.1948 4.7603 C 0 0 0 0 0 0 -0.1765 3.8693 5.8394 C 0 0 0 0 0 0 0.5633 4.1777 6.9940 C 0 0 0 0 0 0 1.9177 3.8134 7.0783 C 0 0 0 0 0 0 2.5400 3.1465 6.0062 C 0 0 0 0 0 0 3.8307 2.8051 6.1256 N 0 0 0 0 0 0 -0.4082 2.8786 3.5366 C 0 0 0 0 0 0 1.5140 -2.0513 -0.6769 H 0 0 0 0 0 0 0.7125 -0.9149 -1.7518 H 0 0 0 0 0 0 2.1947 -0.4489 -0.9177 H 0 0 0 0 0 0 1.0003 -0.6385 1.2873 H 0 0 0 0 0 0 -0.4610 -1.1050 0.4558 H 0 0 0 0 0 0 0.9167 1.6008 -0.0462 H 0 0 0 0 0 0 -0.5830 1.1095 -0.6824 H 0 0 0 0 0 0 -1.8479 -0.0925 1.9670 H 0 0 0 0 0 0 -2.4667 1.4284 2.5162 H 0 0 0 0 0 0 -3.0585 2.0587 0.1354 H 0 0 0 0 0 0 -2.6393 0.4289 -0.3494 H 0 0 0 0 0 0 -4.3528 -0.4985 1.2147 H 0 0 0 0 0 0 -4.7964 1.1206 1.6960 H 0 0 0 0 0 0 -6.0206 2.6339 0.1616 H 0 0 0 0 0 0 -7.5518 2.7805 -1.7811 H 0 0 0 0 0 0 -7.7539 0.8722 -3.3613 H 0 0 0 0 0 0 -6.4210 -1.1942 -2.9953 H 0 0 0 0 0 0 -4.8842 -1.3597 -1.0582 H 0 0 0 0 0 0 2.1556 1.3524 1.7335 H 0 0 0 0 0 0 1.7539 3.0490 1.8913 H 0 0 0 0 0 0 2.6754 1.0877 4.0201 H 0 0 0 0 0 0 3.4520 2.5596 3.4843 H 0 0 0 0 0 0 -1.2175 4.1572 5.7955 H 0 0 0 0 0 0 0.0937 4.6920 7.8204 H 0 0 0 0 0 0 2.4710 4.0515 7.9757 H 0 0 0 0 0 0 4.3681 2.4397 5.3551 H 0 0 0 0 0 0 4.3669 3.0940 6.9329 H 0 0 0 0 0 0 -0.5111 3.8076 2.9737 H 0 0 0 0 0 0 -1.4017 2.6237 3.9027 H 0 0 0 0 0 0 -0.6633 1.5912 1.3894 N 0 3 1 0 0 0 -0.8767 2.5370 1.1018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 54 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 15 1 0 0 0 13 54 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01493086 > 13_S_54_24_15_14 > 54_S_13_4_3_55 > 46.1087 > 6.98108e-05 > 1 > 13_S_54_24_15_14 > 54_S_13_4_3_55 > 13_S_54_24_15_14 > 54_S_13_4_3_55 > ZINC01493086-178 $$$$ ZINC01506431 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.7730 9.2052 -0.7414 C 0 0 0 0 0 0 4.4619 8.3596 -1.6507 O 0 0 0 0 0 0 3.8793 7.1629 -2.0020 C 0 0 0 0 0 0 4.5495 6.3892 -2.9685 C 0 0 0 0 0 0 4.0279 5.1520 -3.3927 C 0 0 0 0 0 0 2.8231 4.6582 -2.8501 C 0 0 0 0 0 0 2.1478 5.4321 -1.8788 C 0 0 0 0 0 0 2.6671 6.6731 -1.4578 C 0 0 0 0 0 0 2.2951 3.3546 -3.3068 C 0 0 0 0 0 0 1.3171 2.7436 -2.7630 N 0 0 0 0 0 0 0.8952 1.5556 -3.2714 C 0 0 0 0 0 0 1.3359 0.8629 -4.3228 N 0 0 0 0 0 0 0.5232 -0.2511 -4.3408 C 0 0 0 0 0 0 0.4980 -1.3551 -5.2166 C 0 0 0 0 0 0 -0.4349 -2.3964 -5.0262 C 0 0 0 0 0 0 -1.3528 -2.3454 -3.9564 C 0 0 0 0 0 0 -1.3436 -1.2519 -3.0669 C 0 0 0 0 0 0 -0.4086 -0.2167 -3.2655 C 0 0 0 0 0 0 -0.1270 0.9693 -2.5903 N 0 0 0 0 0 0 -0.7979 1.4581 -1.3964 C 0 0 0 0 0 0 0.0494 1.1659 -0.1425 C 0 0 0 0 0 0 -0.3307 3.2073 1.2142 C 0 0 0 0 0 0 -1.0508 3.7766 2.4492 C 0 0 0 0 0 0 -0.6062 3.0573 3.7297 C 0 0 0 0 0 0 -0.7915 1.5417 3.5773 C 0 0 0 0 0 0 -0.0776 1.0186 2.3181 C 0 0 0 0 0 0 4.3464 10.1212 -0.5983 H 0 0 0 0 0 0 2.7915 9.4880 -1.1243 H 0 0 0 0 0 0 3.6595 8.7323 0.2348 H 0 0 0 0 0 0 5.4742 6.7553 -3.3920 H 0 0 0 0 0 0 4.5663 4.5856 -4.1400 H 0 0 0 0 0 0 1.2161 5.0844 -1.4599 H 0 0 0 0 0 0 2.1174 7.2364 -0.7197 H 0 0 0 0 0 0 2.8160 2.9239 -4.1681 H 0 0 0 0 0 0 1.1997 -1.3922 -6.0366 H 0 0 0 0 0 0 -0.4478 -3.2370 -5.7080 H 0 0 0 0 0 0 -2.0666 -3.1496 -3.8281 H 0 0 0 0 0 0 -2.0561 -1.2190 -2.2591 H 0 0 0 0 0 0 -1.7760 0.9812 -1.3241 H 0 0 0 0 0 0 -0.9900 2.5227 -1.5314 H 0 0 0 0 0 0 0.1344 0.0815 -0.0471 H 0 0 0 0 0 0 1.0699 1.5351 -0.2633 H 0 0 0 0 0 0 0.7379 3.4245 1.2760 H 0 0 0 0 0 0 -0.6976 3.7226 0.3262 H 0 0 0 0 0 0 -2.1320 3.6853 2.3301 H 0 0 0 0 0 0 -0.8478 4.8456 2.5387 H 0 0 0 0 0 0 -1.1759 3.4233 4.5862 H 0 0 0 0 0 0 0.4404 3.2851 3.9408 H 0 0 0 0 0 0 -1.8555 1.3019 3.5342 H 0 0 0 0 0 0 -0.4049 1.0329 4.4626 H 0 0 0 0 0 0 -0.2704 -0.0516 2.2208 H 0 0 0 0 0 0 1.0031 1.1326 2.4271 H 0 0 0 0 0 0 -0.5389 1.7358 1.0972 N 0 3 0 0 0 0 -1.5358 1.5795 1.0426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01506431 > 45.1636 > 4.94183e-05 > 1 > ZINC01506431-179 $$$$ ZINC01530748 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.9632 -2.6692 1.9600 C 0 0 0 0 0 0 -0.7370 -3.4941 0.8420 C 0 0 0 0 0 0 -0.5318 -2.9184 -0.4259 C 0 0 0 0 0 0 -0.5553 -1.5184 -0.5753 C 0 0 0 0 0 0 -0.7735 -0.6772 0.5437 C 0 0 0 0 0 0 -0.9843 -1.2684 1.8106 C 0 0 0 0 0 0 -0.8503 0.8218 0.4120 C 0 0 0 0 0 0 0.0668 1.5448 -0.1591 N 0 0 0 0 0 0 1.2283 1.0173 -0.7456 C 0 0 0 0 0 0 2.4575 1.6193 -0.4033 C 0 0 0 0 0 0 3.6616 1.1895 -0.9942 C 0 0 0 0 0 0 3.6492 0.1558 -1.9487 C 0 0 0 0 0 0 2.4303 -0.4456 -2.3126 C 0 0 0 0 0 0 1.2269 -0.0132 -1.7233 C 0 0 0 0 0 0 -0.2716 -0.8193 -2.1632 S 0 0 0 0 0 0 -2.0304 1.3962 0.9022 N 0 0 0 0 0 0 -2.1267 2.8495 1.0439 C 0 0 0 0 0 0 -2.4589 3.5170 -0.3114 C 0 0 0 0 0 0 -3.6399 1.4104 -0.9527 C 0 0 0 0 0 0 -3.3122 0.8584 0.4476 C 0 0 0 0 0 0 -4.0467 3.5230 -2.2524 C 0 0 0 0 0 0 -3.0401 3.3340 -3.4098 C 0 0 0 0 0 0 -3.0362 1.9704 -3.7741 O 0 0 0 0 0 0 -2.1524 1.6765 -4.8463 C 0 0 0 0 0 0 -2.3547 0.2118 -5.2491 C 0 0 0 0 0 0 -3.5755 0.1047 -5.9526 O 0 0 0 0 0 0 -1.1150 -3.1132 2.9343 H 0 0 0 0 0 0 -0.7141 -4.5688 0.9575 H 0 0 0 0 0 0 -0.3500 -3.5522 -1.2822 H 0 0 0 0 0 0 -1.1546 -0.6479 2.6790 H 0 0 0 0 0 0 2.4841 2.4199 0.3218 H 0 0 0 0 0 0 4.5965 1.6550 -0.7155 H 0 0 0 0 0 0 4.5735 -0.1767 -2.3998 H 0 0 0 0 0 0 2.4211 -1.2436 -3.0406 H 0 0 0 0 0 0 -2.8920 3.0852 1.7850 H 0 0 0 0 0 0 -1.1934 3.2517 1.4446 H 0 0 0 0 0 0 -1.5977 3.4301 -0.9735 H 0 0 0 0 0 0 -2.6230 4.5853 -0.1620 H 0 0 0 0 0 0 -2.8857 1.0298 -1.6405 H 0 0 0 0 0 0 -4.6011 1.0235 -1.2950 H 0 0 0 0 0 0 -3.3028 -0.2327 0.4229 H 0 0 0 0 0 0 -4.0924 1.1275 1.1613 H 0 0 0 0 0 0 -5.0189 3.1335 -2.5596 H 0 0 0 0 0 0 -4.1954 4.5919 -2.0913 H 0 0 0 0 0 0 -3.3608 3.9304 -4.2659 H 0 0 0 0 0 0 -2.0382 3.6729 -3.1452 H 0 0 0 0 0 0 -2.3212 2.3350 -5.7006 H 0 0 0 0 0 0 -1.1242 1.8279 -4.5130 H 0 0 0 0 0 0 -1.5437 -0.1096 -5.9045 H 0 0 0 0 0 0 -2.3510 -0.4465 -4.3794 H 0 0 0 0 0 0 -3.6618 -0.7758 -6.2900 H 0 0 0 0 0 0 -3.6585 2.9030 -0.9504 N 0 3 0 0 0 0 -4.4198 3.1314 -0.3269 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 52 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01530748 > 65.1104 > 6.21324e-05 > 1 > ZINC01530748-180 $$$$ ZINC01530934 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.1064 -5.3483 1.0251 C 0 0 0 0 0 0 3.1700 -4.3256 0.6095 C 0 0 0 0 0 0 2.6499 -2.8857 0.6454 C 0 0 0 0 0 0 3.7164 -2.0291 0.2448 O 0 0 0 0 0 0 3.5302 -0.6066 0.3570 C 0 0 0 0 0 0 2.2640 -0.1909 -0.4407 C 0 0 0 0 0 0 0.9837 -0.0534 0.1578 C 0 0 0 0 0 0 -0.1455 0.2891 -0.6112 C 0 0 0 0 0 0 -0.0235 0.4818 -1.9984 C 0 0 0 0 0 0 1.2283 0.3180 -2.6163 C 0 0 0 0 0 0 2.3556 -0.0244 -1.8454 C 0 0 0 0 0 0 4.7715 0.1093 -0.2109 C 0 0 0 0 0 0 4.8035 1.5227 -0.3034 C 0 0 0 0 0 0 5.9361 2.1859 -0.8134 C 0 0 0 0 0 0 7.0539 1.4441 -1.2377 C 0 0 0 0 0 0 7.0364 0.0396 -1.1527 C 0 0 0 0 0 0 5.9033 -0.6237 -0.6426 C 0 0 0 0 0 0 3.5265 -0.2399 1.8717 C 0 0 0 0 0 0 2.8173 0.6374 2.3696 O 0 0 0 0 0 0 4.4740 -0.9145 2.5656 O 0 0 0 0 0 0 4.7024 -0.6263 3.9314 C 0 0 0 0 0 0 5.6977 0.5408 4.0592 C 0 0 0 0 0 0 6.0855 0.7789 5.5277 C 0 0 0 0 0 0 5.6875 -1.5993 6.0543 C 0 0 0 0 0 0 5.2895 -1.8802 4.5947 C 0 0 0 0 0 0 7.1152 -0.2294 7.5316 C 0 0 0 0 0 0 2.5046 -6.3625 0.9840 H 0 0 0 0 0 0 1.7574 -5.1685 2.0422 H 0 0 0 0 0 0 1.2414 -5.3071 0.3619 H 0 0 0 0 0 0 3.5194 -4.5567 -0.3978 H 0 0 0 0 0 0 4.0372 -4.4156 1.2639 H 0 0 0 0 0 0 2.2955 -2.6495 1.6491 H 0 0 0 0 0 0 1.8036 -2.7866 -0.0356 H 0 0 0 0 0 0 0.8375 -0.2182 1.2138 H 0 0 0 0 0 0 -1.1103 0.3975 -0.1367 H 0 0 0 0 0 0 -0.8902 0.7422 -2.5894 H 0 0 0 0 0 0 1.3242 0.4481 -3.6849 H 0 0 0 0 0 0 3.3010 -0.1641 -2.3499 H 0 0 0 0 0 0 3.9457 2.1033 0.0080 H 0 0 0 0 0 0 5.9423 3.2639 -0.8901 H 0 0 0 0 0 0 7.9195 1.9516 -1.6398 H 0 0 0 0 0 0 7.8896 -0.5318 -1.4898 H 0 0 0 0 0 0 5.9093 -1.7031 -0.5947 H 0 0 0 0 0 0 3.7645 -0.3732 4.4300 H 0 0 0 0 0 0 6.5883 0.3372 3.4618 H 0 0 0 0 0 0 5.2589 1.4500 3.6434 H 0 0 0 0 0 0 5.2123 1.1174 6.0895 H 0 0 0 0 0 0 6.8221 1.5828 5.5799 H 0 0 0 0 0 0 4.7946 -1.3864 6.6460 H 0 0 0 0 0 0 6.1406 -2.4951 6.4831 H 0 0 0 0 0 0 4.5597 -2.6911 4.5561 H 0 0 0 0 0 0 6.1563 -2.2280 4.0295 H 0 0 0 0 0 0 7.5798 -1.1296 7.9377 H 0 0 0 0 0 0 7.8630 0.5651 7.5614 H 0 0 0 0 0 0 6.2952 0.0548 8.1937 H 0 0 0 0 0 0 6.6371 -0.4568 6.1466 N 0 3 0 0 0 0 7.4537 -0.7122 5.6053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 18 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 56 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01530934 > 76.4399 > 6.56125e-05 > 1 > ZINC01530934-181 $$$$ ZINC01532936 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.1233 -3.5606 -2.4872 C 0 0 0 0 0 0 4.4639 -4.3198 -2.4763 C 0 0 0 0 0 0 5.5242 -3.3259 -4.5219 C 0 0 0 0 0 0 5.5571 -4.6205 -5.3516 C 0 0 0 0 0 0 5.9497 -2.3007 -2.3210 C 0 0 0 0 0 0 6.2853 -2.5034 -0.8262 C 0 0 0 0 0 0 6.8952 -1.2640 -0.1275 C 0 0 2 0 0 0 7.7737 -0.9374 -0.6895 H 0 0 0 0 0 0 7.3690 -1.6380 1.2684 C 0 0 0 0 0 0 6.4538 -1.7306 2.3425 C 0 0 0 0 0 0 6.9024 -2.0896 3.6282 C 0 0 0 0 0 0 8.2658 -2.3608 3.8489 C 0 0 0 0 0 0 9.1812 -2.2739 2.7833 C 0 0 0 0 0 0 8.7345 -1.9153 1.4967 C 0 0 0 0 0 0 5.9640 -0.1464 -0.0701 N 0 0 0 0 0 0 5.7767 0.8005 -0.9932 C 0 0 0 0 0 0 6.2605 0.7388 -2.1251 O 0 0 0 0 0 0 4.9018 1.9371 -0.5348 C 0 0 0 0 0 0 4.7154 3.0654 -1.3550 C 0 0 0 0 0 0 3.8923 4.1095 -0.9001 C 0 0 0 0 0 0 3.2811 3.9827 0.3610 C 0 0 0 0 0 0 2.4482 5.0085 0.8542 C 0 0 0 0 0 0 1.8426 4.8726 2.1174 C 0 0 0 0 0 0 2.0701 3.7148 2.8837 C 0 0 0 0 0 0 2.9026 2.6941 2.3837 C 0 0 0 0 0 0 3.5189 2.8098 1.1236 C 0 0 0 0 0 0 4.3080 1.8105 0.6764 N 0 0 0 0 0 0 2.3347 -4.1847 -2.0638 H 0 0 0 0 0 0 3.1543 -2.6502 -1.8879 H 0 0 0 0 0 0 2.8030 -3.2942 -3.4945 H 0 0 0 0 0 0 4.3437 -5.2648 -3.0061 H 0 0 0 0 0 0 4.6975 -4.6165 -1.4534 H 0 0 0 0 0 0 4.6364 -2.7409 -4.7672 H 0 0 0 0 0 0 6.3734 -2.7172 -4.8385 H 0 0 0 0 0 0 4.6576 -5.2231 -5.2236 H 0 0 0 0 0 0 5.6201 -4.3848 -6.4154 H 0 0 0 0 0 0 6.4222 -5.2394 -5.1101 H 0 0 0 0 0 0 5.1300 -1.5911 -2.4349 H 0 0 0 0 0 0 6.8159 -1.8397 -2.7995 H 0 0 0 0 0 0 7.0024 -3.3212 -0.7361 H 0 0 0 0 0 0 5.3986 -2.8121 -0.2713 H 0 0 0 0 0 0 5.4026 -1.5299 2.1941 H 0 0 0 0 0 0 6.2023 -2.1547 4.4494 H 0 0 0 0 0 0 8.6104 -2.6317 4.8372 H 0 0 0 0 0 0 10.2286 -2.4776 2.9572 H 0 0 0 0 0 0 9.4531 -1.8473 0.6926 H 0 0 0 0 0 0 5.5233 0.1010 0.8106 H 0 0 0 0 0 0 5.2085 3.1286 -2.3164 H 0 0 0 0 0 0 3.7363 4.9903 -1.5061 H 0 0 0 0 0 0 2.2717 5.9010 0.2715 H 0 0 0 0 0 0 1.2047 5.6586 2.5010 H 0 0 0 0 0 0 1.6075 3.6116 3.8555 H 0 0 0 0 0 0 3.0775 1.8103 2.9758 H 0 0 0 0 0 0 5.6144 -3.5573 -3.0509 N 0 3 0 0 0 0 6.4222 -4.1544 -2.9320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 54 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01532936 > 7_R_15_9_6_8 > 5.50352 > 0.000105636 > 1 > 7_R_15_9_6_8 > 7_R_15_9_6_8 > ZINC01532936-182 $$$$ ZINC01533440 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.2872 0.4263 -9.3135 C 0 0 0 0 0 0 -4.1760 0.6704 -8.2633 C 0 0 0 0 0 0 -3.8385 1.4556 -7.2260 N 0 0 0 0 0 0 -2.6454 2.0222 -7.2628 C 0 0 0 0 0 0 -1.7169 1.8328 -8.1835 N 0 0 0 0 0 0 -2.0397 1.0501 -9.2273 C 0 0 0 0 0 0 -2.2986 2.8276 -6.1773 N 0 0 0 0 0 0 -0.9384 3.3087 -5.9492 C 0 0 0 0 0 0 -0.2639 2.4420 -4.8734 C 0 0 0 0 0 0 -2.4962 2.0479 -3.8634 C 0 0 0 0 0 0 -3.1125 2.9224 -4.9680 C 0 0 0 0 0 0 -0.4209 1.5993 -2.5569 C 0 0 0 0 0 0 -0.9400 1.9201 -1.1407 C 0 0 0 0 0 0 -0.1727 1.1474 -0.0552 C 0 0 0 0 0 0 -0.6725 1.4420 1.3681 C 0 0 0 0 0 0 0.1125 0.6611 2.4024 C 0 0 0 0 0 0 -0.2916 -0.6298 2.7869 C 0 0 0 0 0 0 0.4804 -1.3209 3.7389 C 0 0 0 0 0 0 1.5949 -0.8071 4.2914 N 0 0 0 0 0 0 1.9793 0.4287 3.9225 C 0 0 0 0 0 0 1.2764 1.2003 2.9789 C 0 0 0 0 0 0 -3.5518 -0.2063 -10.1491 H 0 0 0 0 0 0 -5.1593 0.2241 -8.2456 H 0 0 0 0 0 0 -1.2896 0.9120 -9.9919 H 0 0 0 0 0 0 -0.9806 4.3523 -5.6345 H 0 0 0 0 0 0 -0.3403 3.3093 -6.8620 H 0 0 0 0 0 0 0.7353 2.8321 -4.6718 H 0 0 0 0 0 0 -0.1338 1.4259 -5.2523 H 0 0 0 0 0 0 -2.5648 0.9966 -4.1508 H 0 0 0 0 0 0 -3.0878 2.1636 -2.9551 H 0 0 0 0 0 0 -3.1573 3.9661 -4.6539 H 0 0 0 0 0 0 -4.1499 2.6322 -5.1430 H 0 0 0 0 0 0 0.6542 1.7900 -2.5716 H 0 0 0 0 0 0 -0.5424 0.5367 -2.7778 H 0 0 0 0 0 0 -1.9985 1.6732 -1.0523 H 0 0 0 0 0 0 -0.8507 2.9897 -0.9429 H 0 0 0 0 0 0 -0.2516 0.0745 -0.2401 H 0 0 0 0 0 0 0.8906 1.3875 -0.1103 H 0 0 0 0 0 0 -0.5892 2.5066 1.5916 H 0 0 0 0 0 0 -1.7296 1.1895 1.4638 H 0 0 0 0 0 0 -1.1757 -1.0939 2.3758 H 0 0 0 0 0 0 0.1980 -2.3130 4.0592 H 0 0 0 0 0 0 2.8756 0.8124 4.3873 H 0 0 0 0 0 0 1.6342 2.1857 2.7201 H 0 0 0 0 0 0 -1.0697 2.4139 -3.6185 N 0 3 0 0 0 0 -1.0815 3.3714 -3.2978 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 45 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01533440 > -117.625 > 0.000106489 > 1 > ZINC01533440-183 $$$$ ZINC01533797 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.0249 -0.9178 0.1506 C 0 0 0 0 0 0 2.1558 -0.3580 0.7729 C 0 0 0 0 0 0 2.2367 1.0377 0.9175 C 0 0 0 0 0 0 0.1164 1.3373 -0.1503 C 0 0 0 0 0 0 -0.0002 -0.0650 -0.3150 C 0 0 0 0 0 0 -0.8303 2.2198 -0.5760 N 0 0 0 0 0 0 -1.5646 2.0352 -1.8333 C 0 0 0 0 0 0 -3.0286 2.5259 -1.7600 C 0 0 0 0 0 0 -2.4266 4.0544 0.0621 C 0 0 0 0 0 0 -0.9620 3.5662 -0.0061 C 0 0 0 0 0 0 -4.5356 4.4174 -1.1685 C 0 0 0 0 0 0 -5.1412 4.7023 -2.5562 C 0 0 0 0 0 0 -6.4869 5.2897 -2.4716 C 0 0 0 0 0 0 -7.6021 5.7783 -2.3819 C 0 0 0 0 0 0 -8.9258 6.3684 -2.2649 C 0 0 0 0 0 0 -9.0747 7.7701 -2.2343 C 0 0 0 0 0 0 -10.3564 8.3415 -2.1142 C 0 0 0 0 0 0 -11.4919 7.5129 -2.0255 C 0 0 0 0 0 0 -11.3453 6.1124 -2.0580 C 0 0 0 0 0 0 -10.0638 5.5405 -2.1780 C 0 0 0 0 0 0 -12.7085 8.0556 -1.9087 N 0 0 0 0 0 0 0.9473 -1.9914 0.0363 H 0 0 0 0 0 0 2.9557 -0.9950 1.1360 H 0 0 0 0 0 0 3.0795 1.5408 1.3815 H 0 0 0 0 0 0 -0.8641 -0.5255 -0.7719 H 0 0 0 0 0 0 -1.0321 2.5825 -2.6135 H 0 0 0 0 0 0 -1.5541 0.9941 -2.1560 H 0 0 0 0 0 0 -3.6067 1.8561 -1.1195 H 0 0 0 0 0 0 -3.4714 2.4557 -2.7546 H 0 0 0 0 0 0 -2.9644 3.4862 0.8247 H 0 0 0 0 0 0 -2.4429 5.0966 0.3888 H 0 0 0 0 0 0 -0.5471 3.5906 1.0037 H 0 0 0 0 0 0 -0.3606 4.2559 -0.6013 H 0 0 0 0 0 0 -5.1614 3.7129 -0.6151 H 0 0 0 0 0 0 -4.5524 5.3484 -0.5962 H 0 0 0 0 0 0 -4.5263 5.4036 -3.1224 H 0 0 0 0 0 0 -5.2419 3.7971 -3.1553 H 0 0 0 0 0 0 -8.2132 8.4177 -2.3036 H 0 0 0 0 0 0 -10.4590 9.4169 -2.0912 H 0 0 0 0 0 0 -12.2108 5.4688 -1.9917 H 0 0 0 0 0 0 -9.9666 4.4654 -2.2039 H 0 0 0 0 0 0 -13.5472 7.4919 -1.9298 H 0 0 0 0 0 0 -12.8535 9.0542 -1.9687 H 0 0 0 0 0 0 1.2279 1.8178 0.4586 N 0 3 0 0 0 0 1.3549 2.8246 0.5775 H 0 0 0 0 0 0 -3.1337 3.9175 -1.2397 N 0 3 0 0 0 0 -2.6661 4.5311 -1.8958 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 44 2 0 0 0 5 25 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 46 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 3 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 M CHG 2 44 1 46 1 M END > ZINC01533797 > 108.266 > 0.000128826 > 1 > ZINC01533797-184 $$$$ ZINC01533803 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.0420 -0.7604 0.6731 C 0 0 0 0 0 0 2.2858 -0.1440 0.9025 C 0 0 0 0 0 0 2.4347 1.2240 0.6164 C 0 0 0 0 0 0 0.1623 1.3857 -0.1156 C 0 0 0 0 0 0 -0.0256 0.0087 0.1597 C 0 0 0 0 0 0 -0.8199 2.1880 -0.6135 N 0 0 0 0 0 0 -1.7803 1.7178 -1.6190 C 0 0 0 0 0 0 -3.1887 2.3325 -1.4496 C 0 0 0 0 0 0 -2.2107 4.2570 -0.2847 C 0 0 0 0 0 0 -0.8006 3.6467 -0.4501 C 0 0 0 0 0 0 -4.4977 4.4364 -1.1997 C 0 0 0 0 0 0 -5.3356 4.3710 -2.4913 C 0 0 0 0 0 0 -6.6261 5.0672 -2.3683 C 0 0 0 0 0 0 -7.7015 5.6393 -2.2843 C 0 0 0 0 0 0 -8.9887 6.3125 -2.2119 C 0 0 0 0 0 0 -9.3471 7.0361 -1.0568 C 0 0 0 0 0 0 -10.5958 7.6871 -0.9898 C 0 0 0 0 0 0 -11.5033 7.6251 -2.0738 C 0 0 0 0 0 0 -11.1321 6.8960 -3.2281 C 0 0 0 0 0 0 -9.8842 6.2440 -3.2981 C 0 0 0 0 0 0 -12.8123 8.3080 -2.0010 N 0 3 0 0 0 0 -13.5613 8.2220 -2.9678 O 0 0 0 0 0 0 -13.0825 8.9249 -0.9762 O 0 5 0 0 0 0 0.9118 -1.8123 0.8930 H 0 0 0 0 0 0 3.1197 -0.7171 1.2946 H 0 0 0 0 0 0 3.3644 1.7654 0.7625 H 0 0 0 0 0 0 -0.9732 -0.4886 0.0115 H 0 0 0 0 0 0 -1.3837 1.9732 -2.6035 H 0 0 0 0 0 0 -1.8642 0.6311 -1.6174 H 0 0 0 0 0 0 -3.6600 1.9237 -0.5530 H 0 0 0 0 0 0 -3.8097 2.0210 -2.2907 H 0 0 0 0 0 0 -2.6170 3.9755 0.6897 H 0 0 0 0 0 0 -2.1321 5.3464 -0.2803 H 0 0 0 0 0 0 -0.2060 3.9201 0.4241 H 0 0 0 0 0 0 -0.2969 4.0863 -1.3130 H 0 0 0 0 0 0 -5.0360 3.9715 -0.3701 H 0 0 0 0 0 0 -4.3780 5.4885 -0.9292 H 0 0 0 0 0 0 -4.8091 4.8308 -3.3291 H 0 0 0 0 0 0 -5.5708 3.3455 -2.7765 H 0 0 0 0 0 0 -8.6726 7.0997 -0.2153 H 0 0 0 0 0 0 -10.8609 8.2397 -0.0992 H 0 0 0 0 0 0 -11.8108 6.8365 -4.0678 H 0 0 0 0 0 0 -9.6241 5.6937 -4.1914 H 0 0 0 0 0 0 1.3822 1.9241 0.1278 N 0 3 0 0 0 0 1.5600 2.9092 -0.0765 H 0 0 0 0 0 0 -3.1499 3.8183 -1.3520 N 0 3 0 0 0 0 -2.7897 4.1779 -2.2275 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 44 2 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 46 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 3 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 M CHG 4 21 1 23 -1 44 1 46 1 M END > ZINC01533803 > 128.468 > 7.66034e-05 > 1 > ZINC01533803-185 $$$$ ZINC01534059 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6112 4.4955 1.9208 C 0 0 0 0 0 0 0.2433 3.3581 1.1011 N 0 0 0 0 0 0 0.6439 2.0469 1.3192 C 0 0 0 0 0 0 0.1138 1.2224 0.3563 C 0 0 0 0 0 0 -0.6682 2.0654 -0.5071 C 0 0 0 0 0 0 -0.5681 3.4030 -0.0216 C 0 0 0 0 0 0 -1.2214 4.4738 -0.6584 C 0 0 0 0 0 0 -2.0000 4.2335 -1.8050 C 0 0 0 0 0 0 -2.1185 2.9235 -2.3050 C 0 0 0 0 0 0 -1.4606 1.8549 -1.6626 C 0 0 0 0 0 0 0.3370 -0.2124 0.2820 C 0 0 0 0 0 0 -0.1640 -0.9534 -0.5644 O 0 0 0 0 0 0 1.2060 -0.6653 1.2151 O 0 0 0 0 0 0 1.5018 -2.0514 1.3155 C 0 0 0 0 0 0 2.8215 -2.4145 0.5968 C 0 0 0 0 0 0 2.7613 -2.1955 -0.9290 C 0 0 0 0 0 0 4.0535 -2.6409 -1.6332 C 0 0 0 0 0 0 4.4895 -4.2900 0.1342 C 0 0 0 0 0 0 3.2025 -3.8801 0.8730 C 0 0 0 0 0 0 5.5566 -4.5744 -2.0746 C 0 0 0 0 0 0 5.3346 -4.6977 -3.5928 C 0 0 0 0 0 0 6.4999 -5.3055 -4.2484 C 0 0 0 0 0 0 7.4183 -5.7833 -4.7520 N 0 0 0 0 0 0 1.1390 5.2310 1.3128 H 0 0 0 0 0 0 -0.2877 4.9560 2.3328 H 0 0 0 0 0 0 1.2572 4.1852 2.7423 H 0 0 0 0 0 0 1.2809 1.7968 2.1559 H 0 0 0 0 0 0 -1.1284 5.4748 -0.2656 H 0 0 0 0 0 0 -2.5088 5.0509 -2.2981 H 0 0 0 0 0 0 -2.7218 2.7378 -3.1833 H 0 0 0 0 0 0 -1.5672 0.8544 -2.0548 H 0 0 0 0 0 0 1.5972 -2.2794 2.3775 H 0 0 0 0 0 0 0.6762 -2.6664 0.9528 H 0 0 0 0 0 0 3.6051 -1.7743 1.0071 H 0 0 0 0 0 0 1.9027 -2.7246 -1.3474 H 0 0 0 0 0 0 2.5961 -1.1393 -1.1477 H 0 0 0 0 0 0 4.8835 -2.0023 -1.3234 H 0 0 0 0 0 0 3.9303 -2.4922 -2.7065 H 0 0 0 0 0 0 5.3397 -3.7283 0.5276 H 0 0 0 0 0 0 4.6929 -5.3436 0.3360 H 0 0 0 0 0 0 3.3367 -4.0288 1.9465 H 0 0 0 0 0 0 2.3811 -4.5378 0.5816 H 0 0 0 0 0 0 6.4234 -3.9407 -1.8750 H 0 0 0 0 0 0 5.8150 -5.5660 -1.6969 H 0 0 0 0 0 0 4.4727 -5.3249 -3.8220 H 0 0 0 0 0 0 5.1789 -3.7290 -4.0669 H 0 0 0 0 0 0 4.3693 -4.0642 -1.3328 N 0 3 0 0 0 0 3.5727 -4.6113 -1.6327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 47 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 3 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01534059 > 36.7898 > 0.000100153 > 1 > ZINC01534059-186 $$$$ ZINC01535407 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -10.2984 -5.0650 5.7670 C 0 0 0 0 0 0 -9.6190 -5.0580 4.3924 C 0 0 0 0 0 0 -8.3406 -4.2060 4.3733 C 0 0 0 0 0 0 -7.6602 -4.2019 2.9902 C 0 0 0 0 0 0 -5.3166 -3.8034 3.6816 C 0 0 0 0 0 0 -6.1432 -2.9250 1.5145 C 0 0 0 0 0 0 -5.2487 -1.6749 1.4110 C 0 0 0 0 0 0 -5.0001 -1.2289 -0.0402 C 0 0 0 0 0 0 -4.1337 -0.0193 -0.0954 C 0 0 0 0 0 0 -2.8061 0.0003 -0.1212 N 0 0 0 0 0 0 -2.5853 1.3441 -0.0527 C 0 0 0 0 0 0 -3.6551 2.1181 0.0690 N 0 0 0 0 0 0 -4.7109 1.1966 0.0530 O 0 0 0 0 0 0 -1.2266 1.8842 -0.0772 C 0 0 0 0 0 0 -0.0777 1.1534 -0.2524 C 0 0 0 0 0 0 1.0417 1.9716 -0.2235 N 0 0 0 0 0 0 0.6329 3.2785 -0.0259 C 0 0 0 0 0 0 -0.7911 3.2524 0.0675 C 0 0 0 0 0 0 -1.4410 4.4964 0.2713 C 0 0 0 0 0 0 -0.7141 5.6996 0.3776 C 0 0 0 0 0 0 0.6893 5.6917 0.2823 C 0 0 0 0 0 0 1.3652 4.4753 0.0797 C 0 0 0 0 0 0 2.4129 1.5278 -0.3782 C 0 0 0 0 0 0 -11.2017 -5.6768 5.7506 H 0 0 0 0 0 0 -9.6429 -5.4740 6.5369 H 0 0 0 0 0 0 -10.5915 -4.0606 6.0753 H 0 0 0 0 0 0 -10.3286 -4.6874 3.6507 H 0 0 0 0 0 0 -9.3872 -6.0858 4.1078 H 0 0 0 0 0 0 -7.6654 -4.5912 5.1378 H 0 0 0 0 0 0 -8.5939 -3.1859 4.6675 H 0 0 0 0 0 0 -8.4102 -3.8901 2.2607 H 0 0 0 0 0 0 -7.3644 -5.2140 2.7057 H 0 0 0 0 0 0 -4.4970 -3.0854 3.7043 H 0 0 0 0 0 0 -5.5669 -4.0056 4.7228 H 0 0 0 0 0 0 -4.9380 -4.7292 3.2449 H 0 0 0 0 0 0 -7.0606 -2.7172 0.9600 H 0 0 0 0 0 0 -5.6725 -3.7748 1.0154 H 0 0 0 0 0 0 -4.2767 -1.8529 1.8724 H 0 0 0 0 0 0 -5.7021 -0.8445 1.9556 H 0 0 0 0 0 0 -5.9395 -0.9990 -0.5446 H 0 0 0 0 0 0 -4.5176 -2.0216 -0.6133 H 0 0 0 0 0 0 0.0111 0.0869 -0.4004 H 0 0 0 0 0 0 -2.5183 4.5253 0.3440 H 0 0 0 0 0 0 -1.2365 6.6343 0.5306 H 0 0 0 0 0 0 1.2442 6.6167 0.3624 H 0 0 0 0 0 0 2.4417 4.4598 0.0030 H 0 0 0 0 0 0 2.8611 2.0170 -1.2438 H 0 0 0 0 0 0 2.9860 1.7885 0.5124 H 0 0 0 0 0 0 2.4536 0.4479 -0.5222 H 0 0 0 0 0 0 -6.4863 -3.2866 2.9204 N 0 3 1 0 0 0 -6.7804 -2.4291 3.3702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 50 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01535407 > 50_R_6_4_5_51 > 37.2663 > 4.81924e-05 > 1 > 50_R_6_4_5_51 > 50_R_6_4_5_51 > ZINC01535407-187 $$$$ ZINC01536786 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.2729 1.0344 0.2448 C 0 0 0 0 0 0 1.4076 1.8675 0.2083 C 0 0 0 0 0 0 1.2542 3.2663 0.1501 C 0 0 0 0 0 0 -0.0337 3.8372 0.1301 C 0 0 0 0 0 0 -1.1775 2.9948 0.1410 C 0 0 0 0 0 0 -1.0169 1.5982 0.2119 C 0 0 0 0 0 0 -2.4492 3.5183 0.0934 O 0 0 0 0 0 0 -2.5133 4.8672 -0.3480 C 0 0 0 0 0 0 -1.4578 5.6915 0.4137 C 0 0 1 0 0 0 -1.6213 5.5877 1.4884 H 0 0 0 0 0 0 -0.1575 5.2086 0.0924 O 0 0 0 0 0 0 -1.4567 7.1796 0.0316 C 0 0 0 0 0 0 -0.1937 9.3056 0.2930 C 0 0 0 0 0 0 1.0019 9.9625 1.0049 C 0 0 0 0 0 0 1.1416 11.3842 0.6234 N 0 0 0 0 0 0 1.8977 11.6939 -0.4626 C 0 0 0 0 0 0 2.3801 10.8149 -1.1771 O 0 0 0 0 0 0 2.1584 13.1613 -0.8320 C 0 0 0 0 0 0 0.9843 14.0828 -0.4485 C 0 0 0 0 0 0 1.3274 15.5659 -0.6693 C 0 0 0 0 0 0 -0.0159 16.2871 -0.8225 C 0 0 0 0 0 0 -1.0197 15.2254 -1.2911 C 0 0 0 0 0 0 -0.2417 13.9070 -1.3719 C 0 0 0 0 0 0 0.6366 13.8117 1.0330 C 0 0 0 0 0 0 0.4567 12.3169 1.3363 C 0 0 0 0 0 0 -0.3307 11.9894 2.2247 O 0 0 0 0 0 0 0.3912 -0.0393 0.2919 H 0 0 0 0 0 0 2.3964 1.4305 0.2270 H 0 0 0 0 0 0 2.1317 3.8956 0.1265 H 0 0 0 0 0 0 -1.8855 0.9553 0.2304 H 0 0 0 0 0 0 -2.3492 4.9114 -1.4259 H 0 0 0 0 0 0 -3.5157 5.2506 -0.1559 H 0 0 0 0 0 0 -1.3628 7.2760 -1.0519 H 0 0 0 0 0 0 -2.4046 7.6410 0.3143 H 0 0 0 0 0 0 -0.0656 9.3696 -0.7897 H 0 0 0 0 0 0 -1.1157 9.8367 0.5385 H 0 0 0 0 0 0 0.8967 9.8680 2.0882 H 0 0 0 0 0 0 1.9212 9.4150 0.7834 H 0 0 0 0 0 0 2.3739 13.2309 -1.8995 H 0 0 0 0 0 0 3.0683 13.4749 -0.3184 H 0 0 0 0 0 0 1.9378 15.9939 0.1277 H 0 0 0 0 0 0 1.8927 15.6828 -1.5960 H 0 0 0 0 0 0 0.0561 17.1201 -1.5236 H 0 0 0 0 0 0 -0.3343 16.7015 0.1354 H 0 0 0 0 0 0 -1.4636 15.4847 -2.2536 H 0 0 0 0 0 0 -1.8366 15.1457 -0.5722 H 0 0 0 0 0 0 0.0889 13.7681 -2.4033 H 0 0 0 0 0 0 -0.8684 13.0496 -1.1246 H 0 0 0 0 0 0 -0.2677 14.3461 1.3277 H 0 0 0 0 0 0 1.4305 14.1817 1.6830 H 0 0 0 0 0 0 -0.3309 7.8884 0.6847 N 0 3 0 0 0 0 0.5195 7.3969 0.4334 H 0 0 0 0 0 0 -0.4364 7.8372 1.6892 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC01536786 > 9_S_11_8_12_10 > 43.7814 > 6.05013e-05 > 1 > 9_S_11_8_12_10 > 9_S_11_8_12_10 > ZINC01536786-188 $$$$ ZINC01536847 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.9751 7.8346 5.8149 C 0 0 0 0 0 0 2.9941 7.0876 6.7386 C 0 0 0 0 0 0 1.3907 8.9478 7.2492 C 0 0 0 0 0 0 1.6951 9.0356 8.7543 C 0 0 0 0 0 0 0.9331 7.4449 5.3438 C 0 0 0 0 0 0 0.8477 5.9906 4.8393 C 0 0 0 0 0 0 0.0587 5.8770 3.5267 C 0 0 0 0 0 0 0.0328 4.4375 2.9819 C 0 0 0 0 0 0 -0.6641 4.3521 1.6989 N 0 0 0 0 0 0 -2.0249 3.7799 1.5931 C 0 0 1 0 0 0 -2.7081 4.4479 2.1161 H 0 0 0 0 0 0 -2.2969 3.8861 0.1106 C 0 0 0 0 0 0 -3.4314 3.4997 -0.6242 C 0 0 0 0 0 0 -3.4125 3.7181 -2.0214 C 0 0 0 0 0 0 -2.2844 4.3058 -2.6484 C 0 0 0 0 0 0 -1.1528 4.6837 -1.8890 C 0 0 0 0 0 0 -1.1968 4.4557 -0.5034 C 0 0 0 0 0 0 -0.1582 4.7466 0.5107 C 0 0 0 0 0 0 0.9370 5.2655 0.2970 O 0 0 0 0 0 0 -2.1299 2.3416 2.1082 C 0 0 0 0 0 0 -1.1936 1.3829 1.6556 C 0 0 0 0 0 0 -1.2320 0.0582 2.1276 C 0 0 0 0 0 0 -2.2090 -0.3223 3.0639 C 0 0 0 0 0 0 -3.1507 0.6188 3.5181 C 0 0 0 0 0 0 -3.1251 1.9450 3.0400 C 0 0 0 0 0 0 -4.0572 2.7979 3.4937 N 0 0 0 0 0 0 3.7152 7.7324 4.7610 H 0 0 0 0 0 0 4.0421 8.8972 6.0485 H 0 0 0 0 0 0 4.9808 7.4262 5.9271 H 0 0 0 0 0 0 3.3617 7.1375 7.7634 H 0 0 0 0 0 0 3.0198 6.0239 6.5011 H 0 0 0 0 0 0 1.9810 9.6829 6.7001 H 0 0 0 0 0 0 0.3491 9.2454 7.1139 H 0 0 0 0 0 0 1.1396 8.2928 9.3283 H 0 0 0 0 0 0 2.7562 8.9161 8.9750 H 0 0 0 0 0 0 1.4100 10.0159 9.1403 H 0 0 0 0 0 0 1.4398 8.0719 4.6082 H 0 0 0 0 0 0 -0.0856 7.8316 5.4101 H 0 0 0 0 0 0 0.3799 5.3542 5.5924 H 0 0 0 0 0 0 1.8464 5.5893 4.6630 H 0 0 0 0 0 0 0.5059 6.5371 2.7807 H 0 0 0 0 0 0 -0.9649 6.2263 3.6730 H 0 0 0 0 0 0 -0.4447 3.7725 3.7029 H 0 0 0 0 0 0 1.0490 4.0624 2.8461 H 0 0 0 0 0 0 -4.2840 3.0432 -0.1417 H 0 0 0 0 0 0 -4.2654 3.4299 -2.6196 H 0 0 0 0 0 0 -2.2876 4.4619 -3.7180 H 0 0 0 0 0 0 -0.2832 5.1279 -2.3530 H 0 0 0 0 0 0 -0.4393 1.6595 0.9333 H 0 0 0 0 0 0 -0.5141 -0.6663 1.7696 H 0 0 0 0 0 0 -2.2423 -1.3389 3.4283 H 0 0 0 0 0 0 -3.8976 0.3030 4.2322 H 0 0 0 0 0 0 -4.3897 3.4980 2.8470 H 0 0 0 0 0 0 -4.8131 2.3837 4.0225 H 0 0 0 0 0 0 1.5843 7.5829 6.6792 N 0 3 0 0 0 0 1.0581 6.9701 7.2883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 55 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 55 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01536847 > 10_S_9_20_12_11 > 66.2481 > 6.39451e-05 > 1 > 10_S_9_20_12_11 > 10_S_9_20_12_11 > ZINC01536847-189 $$$$ ZINC01536936 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 1.4130 1.2751 0.4427 C 0 0 0 0 0 0 -0.0669 0.8879 0.3793 C 0 0 0 0 0 0 -0.1587 -0.5328 0.2688 O 0 0 0 0 0 0 -1.4306 -1.0741 0.2189 C 0 0 0 0 0 0 -1.5595 -2.5139 0.1488 C 0 0 0 0 0 0 -2.7949 -3.0617 0.0825 C 0 0 0 0 0 0 -4.0015 -2.2195 0.0795 C 0 0 0 0 0 0 -5.1241 -2.7185 -0.0227 O 0 0 0 0 0 0 -3.7633 -0.8712 0.1806 N 0 0 0 0 0 0 -2.4860 -0.3258 0.2254 N 0 0 0 0 0 0 -4.8543 0.0485 0.2061 C 0 0 0 0 0 0 -4.8394 1.1665 -0.6597 C 0 0 0 0 0 0 -5.8847 2.1102 -0.6270 C 0 0 0 0 0 0 -6.9494 1.9517 0.2800 C 0 0 0 0 0 0 -6.9658 0.8515 1.1580 C 0 0 0 0 0 0 -5.9207 -0.0922 1.1267 C 0 0 0 0 0 0 -3.0482 -4.4242 0.0105 N 0 0 0 0 0 0 -2.1221 -5.5302 0.1520 C 0 0 0 0 0 0 -1.5366 -5.9175 -1.2134 C 0 0 0 0 0 0 -0.5475 -7.0934 -1.1291 C 0 0 0 0 0 0 0.8613 -6.5630 -3.1073 C 0 0 0 0 0 0 0.5230 -8.8968 -2.4246 C 0 0 0 0 0 0 1.9014 0.8186 1.3038 H 0 0 0 0 0 0 1.9423 0.9537 -0.4544 H 0 0 0 0 0 0 1.5287 2.3560 0.5289 H 0 0 0 0 0 0 -0.5323 1.3759 -0.4797 H 0 0 0 0 0 0 -0.5716 1.2417 1.2810 H 0 0 0 0 0 0 -0.6620 -3.1100 0.1535 H 0 0 0 0 0 0 -4.0261 1.3021 -1.3573 H 0 0 0 0 0 0 -5.8691 2.9578 -1.2969 H 0 0 0 0 0 0 -7.7518 2.6756 0.3052 H 0 0 0 0 0 0 -7.7800 0.7314 1.8580 H 0 0 0 0 0 0 -5.9448 -0.9277 1.8113 H 0 0 0 0 0 0 -4.0478 -4.6253 0.0392 H 0 0 0 0 0 0 -1.3347 -5.2654 0.8598 H 0 0 0 0 0 0 -2.6620 -6.3713 0.5900 H 0 0 0 0 0 0 -2.3571 -6.1678 -1.8880 H 0 0 0 0 0 0 -1.0500 -5.0365 -1.6330 H 0 0 0 0 0 0 0.2975 -6.8356 -0.4872 H 0 0 0 0 0 0 -1.0578 -7.9270 -0.6422 H 0 0 0 0 0 0 1.7527 -6.3998 -2.4989 H 0 0 0 0 0 0 1.1861 -6.9229 -4.0852 H 0 0 0 0 0 0 0.3831 -5.5970 -3.2712 H 0 0 0 0 0 0 -0.1961 -9.6226 -2.0406 H 0 0 0 0 0 0 0.8141 -9.2288 -3.4227 H 0 0 0 0 0 0 1.4087 -8.9298 -1.7873 H 0 0 0 0 0 0 -0.0611 -7.5337 -2.4651 N 0 3 0 0 0 0 -0.8766 -7.5986 -3.0616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 47 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 47 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01536936 > 75.1751 > 9.28439e-05 > 1 > ZINC01536936-190 $$$$ ZINC01537531 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.5024 9.8243 2.8794 C 0 0 0 0 0 0 2.6185 7.7993 1.4495 C 0 0 0 0 0 0 2.5275 6.2668 1.4485 C 0 0 0 0 0 0 2.6248 5.6659 0.0326 C 0 0 0 0 0 0 2.4496 4.2130 0.0597 N 0 0 0 0 0 0 1.1994 3.6707 0.1103 C 0 0 0 0 0 0 0.1754 4.3495 0.2068 O 0 0 0 0 0 0 1.1532 2.1679 0.0745 C 0 0 0 0 0 0 -0.0724 1.4703 0.0853 C 0 0 0 0 0 0 -0.0848 0.0617 0.0536 C 0 0 0 0 0 0 1.1252 -0.6711 0.0097 C 0 0 0 0 0 0 2.3485 0.0350 0.0005 C 0 0 0 0 0 0 2.3658 1.4449 0.0324 C 0 0 0 0 0 0 3.6304 2.1954 0.0259 C 0 0 0 0 0 0 3.6340 3.4899 0.0457 N 0 0 0 0 0 0 1.1629 -2.1455 -0.0204 C 0 0 0 0 0 0 0.1006 -2.9742 0.0293 C 0 0 0 0 0 0 0.1373 -4.4481 -0.0052 C 0 0 0 0 0 0 1.3377 -5.1847 -0.1313 C 0 0 0 0 0 0 1.3193 -6.5934 -0.1564 C 0 0 0 0 0 0 0.0957 -7.2982 -0.0544 C 0 0 0 0 0 0 -1.0974 -6.5629 0.0721 C 0 0 0 0 0 0 -1.0788 -5.1555 0.0966 C 0 0 0 0 0 0 -0.0157 -8.6709 -0.0698 O 0 0 0 0 0 0 1.1709 -9.4388 -0.2064 C 0 0 0 0 0 0 2.3578 10.1644 3.9061 H 0 0 0 0 0 0 3.4723 10.1907 2.5384 H 0 0 0 0 0 0 1.7270 10.2825 2.2628 H 0 0 0 0 0 0 3.5855 8.1135 1.0514 H 0 0 0 0 0 0 1.8528 8.2127 0.7897 H 0 0 0 0 0 0 1.5819 5.9606 1.8995 H 0 0 0 0 0 0 3.3177 5.8387 2.0679 H 0 0 0 0 0 0 3.5885 5.9135 -0.4168 H 0 0 0 0 0 0 1.8743 6.1108 -0.6251 H 0 0 0 0 0 0 -1.0065 2.0140 0.1155 H 0 0 0 0 0 0 -1.0413 -0.4383 0.0597 H 0 0 0 0 0 0 3.2808 -0.5108 -0.0318 H 0 0 0 0 0 0 4.5752 1.6506 0.0046 H 0 0 0 0 0 0 2.1506 -2.5730 -0.0912 H 0 0 0 0 0 0 -0.8896 -2.5529 0.1007 H 0 0 0 0 0 0 2.2919 -4.6896 -0.2135 H 0 0 0 0 0 0 2.2607 -7.1113 -0.2553 H 0 0 0 0 0 0 -2.0381 -7.0881 0.1508 H 0 0 0 0 0 0 -2.0134 -4.6231 0.1949 H 0 0 0 0 0 0 0.9155 -10.4984 -0.2056 H 0 0 0 0 0 0 1.6792 -9.2233 -1.1472 H 0 0 0 0 0 0 1.8563 -9.2647 0.6241 H 0 0 0 0 0 0 2.4352 8.3484 2.8115 N 0 3 0 0 0 0 1.5319 8.0525 3.1590 H 0 0 0 0 0 0 3.1474 7.9642 3.4183 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC01537531 > 53.4954 > 0.000100549 > 1 > ZINC01537531-191 $$$$ ZINC01539100 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.4595 1.8845 3.8211 C 0 0 0 0 0 0 0.3471 2.1626 2.9785 O 0 0 0 0 0 0 -0.5426 3.1404 3.3867 C 0 0 0 0 0 0 -0.3952 3.9245 4.5540 C 0 0 0 0 0 0 -1.2558 4.8971 4.8794 N 0 0 0 0 0 0 -2.2677 5.1063 4.0538 C 0 0 0 0 0 0 -2.5144 4.4451 2.9305 N 0 0 0 0 0 0 -1.6764 3.4559 2.6115 C 0 0 0 0 0 0 -1.9728 2.7887 1.4697 N 0 0 0 0 0 0 -1.8757 1.3393 1.3419 C 0 0 0 0 0 0 -0.9504 0.9662 0.1744 C 0 0 0 0 0 0 -1.5144 3.1007 -0.9330 C 0 0 0 0 0 0 -2.4116 3.4767 0.2600 C 0 0 0 0 0 0 -0.5716 1.2102 -2.2530 C 0 0 0 0 0 0 -1.2707 1.4570 -3.6043 C 0 0 0 0 0 0 -0.4482 0.9198 -4.7854 C 0 0 0 0 0 0 -1.1224 1.1578 -6.1450 C 0 0 0 0 0 0 -0.2839 0.6129 -7.2830 C 0 0 0 0 0 0 0.6882 1.4282 -7.9006 C 0 0 0 0 0 0 1.4726 0.9187 -8.9535 C 0 0 0 0 0 0 1.2889 -0.4066 -9.3921 C 0 0 0 0 0 0 0.3200 -1.2230 -8.7777 C 0 0 0 0 0 0 -0.4652 -0.7149 -7.7246 C 0 0 0 0 0 0 2.1112 2.7532 3.9262 H 0 0 0 0 0 0 1.1414 1.5506 4.8101 H 0 0 0 0 0 0 2.0535 1.0827 3.3820 H 0 0 0 0 0 0 0.4292 3.7925 5.2382 H 0 0 0 0 0 0 -2.9536 5.8984 4.3131 H 0 0 0 0 0 0 -2.8777 0.9407 1.1764 H 0 0 0 0 0 0 -1.5325 0.8782 2.2694 H 0 0 0 0 0 0 -0.9432 -0.1188 0.0567 H 0 0 0 0 0 0 0.0746 1.2644 0.4054 H 0 0 0 0 0 0 -0.5214 3.5314 -0.7890 H 0 0 0 0 0 0 -1.9241 3.5556 -1.8349 H 0 0 0 0 0 0 -2.3899 4.5597 0.4002 H 0 0 0 0 0 0 -3.4535 3.2179 0.0658 H 0 0 0 0 0 0 0.3962 1.7153 -2.2234 H 0 0 0 0 0 0 -0.3572 0.1421 -2.1777 H 0 0 0 0 0 0 -2.2516 0.9787 -3.6111 H 0 0 0 0 0 0 -1.4413 2.5221 -3.7636 H 0 0 0 0 0 0 0.5374 1.3888 -4.7929 H 0 0 0 0 0 0 -0.2749 -0.1506 -4.6605 H 0 0 0 0 0 0 -2.1058 0.6859 -6.1734 H 0 0 0 0 0 0 -1.2896 2.2235 -6.3089 H 0 0 0 0 0 0 0.8371 2.4474 -7.5747 H 0 0 0 0 0 0 2.2144 1.5447 -9.4287 H 0 0 0 0 0 0 1.8891 -0.7961 -10.2023 H 0 0 0 0 0 0 0.1783 -2.2388 -9.1183 H 0 0 0 0 0 0 -1.2068 -1.3506 -7.2631 H 0 0 0 0 0 0 -1.3954 1.6225 -1.0859 N 0 3 0 0 0 0 -2.3327 1.2811 -1.2426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 50 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01539100 > -45.2279 > 0.000112644 > 1 > ZINC01539100-192 $$$$ ZINC01539102 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.4995 1.8599 3.7753 C 0 0 0 0 0 0 0.3773 2.1465 2.9488 O 0 0 0 0 0 0 -0.5012 3.1283 3.3715 C 0 0 0 0 0 0 -0.3332 3.9087 4.5386 C 0 0 0 0 0 0 -1.1837 4.8853 4.8781 N 0 0 0 0 0 0 -2.2055 5.1024 4.0670 C 0 0 0 0 0 0 -2.4714 4.4455 2.9455 N 0 0 0 0 0 0 -1.6436 3.4522 2.6127 C 0 0 0 0 0 0 -1.9594 2.7896 1.4734 N 0 0 0 0 0 0 -1.8722 1.3401 1.3407 C 0 0 0 0 0 0 -0.9645 0.9648 0.1601 C 0 0 0 0 0 0 -1.5309 3.1054 -0.9342 C 0 0 0 0 0 0 -2.4102 3.4833 0.2714 C 0 0 0 0 0 0 -0.6161 1.2132 -2.2713 C 0 0 0 0 0 0 -1.3303 1.4685 -3.6131 C 0 0 0 0 0 0 -0.5255 0.9290 -4.8054 C 0 0 0 0 0 0 -1.2130 1.1747 -6.1571 C 0 0 0 0 0 0 -0.3895 0.6256 -7.3041 C 0 0 0 0 0 0 0.5847 1.4326 -7.9282 C 0 0 0 0 0 0 1.3600 0.9175 -8.9850 C 0 0 0 0 0 0 1.1649 -0.4067 -9.4233 C 0 0 0 0 0 0 0.1928 -1.2149 -8.8025 C 0 0 0 0 0 0 -0.5827 -0.7002 -7.7456 C 0 0 0 0 0 0 1.9035 -0.8968 -10.4263 N 0 0 0 0 0 0 2.1576 2.7246 3.8735 H 0 0 0 0 0 0 1.1932 1.5254 4.7678 H 0 0 0 0 0 0 2.0829 1.0558 3.3261 H 0 0 0 0 0 0 0.4997 3.7702 5.2111 H 0 0 0 0 0 0 -2.8832 5.8978 4.3376 H 0 0 0 0 0 0 -2.8786 0.9475 1.1874 H 0 0 0 0 0 0 -1.5194 0.8746 2.2624 H 0 0 0 0 0 0 -0.9650 -0.1198 0.0396 H 0 0 0 0 0 0 0.0651 1.2566 0.3783 H 0 0 0 0 0 0 -0.5337 3.5302 -0.8022 H 0 0 0 0 0 0 -1.9498 3.5650 -1.8295 H 0 0 0 0 0 0 -2.3807 4.5658 0.4141 H 0 0 0 0 0 0 -3.4561 3.2308 0.0903 H 0 0 0 0 0 0 0.3552 1.7121 -2.2524 H 0 0 0 0 0 0 -0.4075 0.1436 -2.2018 H 0 0 0 0 0 0 -2.3143 0.9967 -3.6093 H 0 0 0 0 0 0 -1.4958 2.5351 -3.7674 H 0 0 0 0 0 0 0.4632 1.3912 -4.8228 H 0 0 0 0 0 0 -0.3580 -0.1428 -4.6849 H 0 0 0 0 0 0 -2.1999 0.7096 -6.1758 H 0 0 0 0 0 0 -1.3742 2.2419 -6.3173 H 0 0 0 0 0 0 0.7458 2.4497 -7.6031 H 0 0 0 0 0 0 2.1033 1.5464 -9.4530 H 0 0 0 0 0 0 0.0350 -2.2323 -9.1297 H 0 0 0 0 0 0 -1.3241 -1.3321 -7.2795 H 0 0 0 0 0 0 1.6745 -1.7840 -10.8511 H 0 0 0 0 0 0 2.4925 -0.2901 -10.9787 H 0 0 0 0 0 0 -1.4223 1.6270 -1.0925 N 0 3 0 0 0 0 -2.3635 1.2912 -1.2378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 52 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01539102 > -52.0446 > 7.73192e-05 > 1 > ZINC01539102-193 $$$$ ZINC01540262 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.0334 9.4604 2.5737 C 0 0 0 0 0 0 -4.1602 7.5044 3.7967 C 0 0 0 0 0 0 -5.1069 7.2130 1.5222 C 0 0 0 0 0 0 -4.1245 6.6295 0.4958 C 0 0 0 0 0 0 -3.3843 7.9538 -0.5069 S 0 0 0 0 0 0 -1.6044 7.5447 -0.4247 C 0 0 0 0 0 0 -0.9779 7.8525 0.9461 C 0 0 0 0 0 0 -1.7235 8.2049 1.8702 O 0 0 0 0 0 0 0.5319 7.6606 1.0383 C 0 0 0 0 0 0 1.3605 8.7191 0.2682 C 0 0 0 0 0 0 1.4739 9.5475 1.5502 C 0 0 0 0 0 0 1.1783 8.2553 2.3146 C 0 0 0 0 0 0 0.8295 6.1850 0.7811 C 0 0 0 0 0 0 1.2455 5.7426 -0.4954 C 0 0 0 0 0 0 1.4930 4.3767 -0.7300 C 0 0 0 0 0 0 1.3319 3.4388 0.3090 C 0 0 0 0 0 0 1.5782 2.0699 0.0776 C 0 0 0 0 0 0 1.4212 1.1381 1.1220 C 0 0 0 0 0 0 1.0195 1.5716 2.4003 C 0 0 0 0 0 0 0.7720 2.9380 2.6369 C 0 0 0 0 0 0 0.9252 3.8750 1.5938 C 0 0 0 0 0 0 0.6778 5.2432 1.8239 C 0 0 0 0 0 0 -6.0409 9.4011 2.9887 H 0 0 0 0 0 0 -4.4396 10.1173 3.2113 H 0 0 0 0 0 0 -5.0947 9.9323 1.5913 H 0 0 0 0 0 0 -3.6228 6.5610 3.6878 H 0 0 0 0 0 0 -3.5439 8.1583 4.4159 H 0 0 0 0 0 0 -5.0923 7.3094 4.3297 H 0 0 0 0 0 0 -5.8911 7.7482 0.9828 H 0 0 0 0 0 0 -5.6149 6.4076 2.0561 H 0 0 0 0 0 0 -4.6427 5.9414 -0.1743 H 0 0 0 0 0 0 -3.3486 6.0460 0.9936 H 0 0 0 0 0 0 -1.0805 8.1216 -1.1866 H 0 0 0 0 0 0 -1.4642 6.4915 -0.6696 H 0 0 0 0 0 0 2.3391 8.3482 -0.0432 H 0 0 0 0 0 0 0.8558 9.2212 -0.5579 H 0 0 0 0 0 0 0.6862 10.2963 1.6512 H 0 0 0 0 0 0 2.4619 9.9725 1.7349 H 0 0 0 0 0 0 0.5245 8.3655 3.1805 H 0 0 0 0 0 0 2.1015 7.7430 2.5934 H 0 0 0 0 0 0 1.3786 6.4429 -1.3077 H 0 0 0 0 0 0 1.8122 4.0511 -1.7100 H 0 0 0 0 0 0 1.8928 1.7273 -0.8978 H 0 0 0 0 0 0 1.6152 0.0899 0.9432 H 0 0 0 0 0 0 0.9071 0.8543 3.2008 H 0 0 0 0 0 0 0.4717 3.2585 3.6236 H 0 0 0 0 0 0 0.3734 5.5704 2.8075 H 0 0 0 0 0 0 -4.4100 8.1205 2.4727 N 0 3 0 0 0 0 -3.4826 8.2797 2.0714 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 48 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01540262 > 50.1987 > 9.08898e-05 > 1 > ZINC01540262-194 $$$$ ZINC01540962 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.7061 -3.6851 -0.4212 C 0 0 0 0 0 0 4.8441 -2.4932 0.0339 C 0 0 0 0 0 0 6.6820 -1.0878 1.0221 C 0 0 0 0 0 0 6.2952 -1.4498 2.4670 C 0 0 0 0 0 0 5.9646 -0.6806 -1.3030 C 0 0 0 0 0 0 4.8047 -0.4970 -2.3083 C 0 0 0 0 0 0 3.7923 0.6075 -1.9518 C 0 0 0 0 0 0 2.8011 0.1844 -0.9681 N 0 0 0 0 0 0 2.7210 0.6509 0.2880 C 0 0 0 0 0 0 1.5026 0.8041 0.9892 C 0 0 0 0 0 0 0.1849 0.5461 0.5000 C 0 0 0 0 0 0 -0.5474 0.9030 1.6662 C 0 0 0 0 0 0 -1.9531 0.8296 1.7118 C 0 0 0 0 0 0 -2.5441 1.2125 2.9216 C 0 0 0 0 0 0 -1.7457 1.6379 3.9990 C 0 0 0 0 0 0 -0.3312 1.7155 3.9641 C 0 0 0 0 0 0 0.2481 1.3295 2.7485 N 0 0 0 0 0 0 1.5613 1.2685 2.3360 C 0 0 0 0 0 0 2.8226 1.5376 2.9025 C 0 0 0 0 0 0 3.9534 1.3427 2.1824 N 0 0 0 0 0 0 3.8926 0.9230 0.9154 N 0 0 0 0 0 0 2.9969 2.0396 4.3194 C 0 0 0 0 0 0 6.0607 -3.5710 -1.4457 H 0 0 0 0 0 0 6.5713 -3.8390 0.2239 H 0 0 0 0 0 0 5.1218 -4.6060 -0.3908 H 0 0 0 0 0 0 4.4417 -2.6931 1.0270 H 0 0 0 0 0 0 3.9574 -2.4255 -0.5953 H 0 0 0 0 0 0 7.5218 -1.7051 0.6994 H 0 0 0 0 0 0 7.0446 -0.0582 1.0252 H 0 0 0 0 0 0 5.4251 -0.8890 2.8087 H 0 0 0 0 0 0 6.0859 -2.5129 2.5874 H 0 0 0 0 0 0 7.1145 -1.2147 3.1479 H 0 0 0 0 0 0 6.7155 -1.3456 -1.7316 H 0 0 0 0 0 0 6.4583 0.2854 -1.1829 H 0 0 0 0 0 0 4.2983 -1.4354 -2.5345 H 0 0 0 0 0 0 5.2623 -0.2060 -3.2557 H 0 0 0 0 0 0 3.2466 0.8884 -2.8546 H 0 0 0 0 0 0 4.3046 1.5159 -1.6269 H 0 0 0 0 0 0 1.8741 0.0569 -1.3564 H 0 0 0 0 0 0 -0.1824 0.1972 -0.4535 H 0 0 0 0 0 0 -2.5328 0.4993 0.8615 H 0 0 0 0 0 0 -3.6195 1.1826 3.0271 H 0 0 0 0 0 0 -2.2448 1.9260 4.9133 H 0 0 0 0 0 0 0.2817 2.0434 4.7890 H 0 0 0 0 0 0 2.5870 1.3218 5.0296 H 0 0 0 0 0 0 4.0503 2.1892 4.5590 H 0 0 0 0 0 0 2.4853 2.9935 4.4467 H 0 0 0 0 0 0 5.5636 -1.1856 0.0408 N 0 3 0 0 0 0 4.8790 -0.4990 0.3635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 48 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01540962 > 35.153 > 0.000166452 > 1 > ZINC01540962-195 $$$$ ZINC01540965 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.9643 3.8542 -2.2912 C 0 0 0 0 0 0 1.9896 2.8735 -1.1393 C 0 0 0 0 0 0 0.8606 2.5998 -0.3434 C 0 0 0 0 0 0 0.9878 1.6607 0.7217 C 0 0 0 0 0 0 -0.2083 1.4432 1.4739 C 0 0 0 0 0 0 -1.0668 2.3341 0.7720 C 0 0 0 0 0 0 -0.4514 3.0183 -0.2950 N 0 0 0 0 0 0 -1.1689 3.9306 -1.0789 C 0 0 0 0 0 0 -2.5271 4.0932 -0.7082 C 0 0 0 0 0 0 -3.1462 3.4122 0.3560 C 0 0 0 0 0 0 -2.4179 2.5028 1.1322 C 0 0 0 0 0 0 2.2499 1.0532 0.9268 C 0 0 0 0 0 0 3.2854 1.3767 0.1069 N 0 0 0 0 0 0 3.1675 2.2526 -0.8979 N 0 0 0 0 0 0 2.4749 0.1526 1.9019 N 0 0 0 0 0 0 3.7758 -0.3487 2.3161 C 0 0 0 0 0 0 4.3163 -1.4066 1.3376 C 0 0 0 0 0 0 5.8155 -1.6841 1.5356 C 0 0 0 0 0 0 5.9692 -3.8324 0.2882 C 0 0 0 0 0 0 6.5160 -4.5035 -0.9845 C 0 0 0 0 0 0 8.0448 -4.3951 -1.0573 C 0 0 0 0 0 0 8.4764 -2.9285 -0.9279 C 0 0 0 0 0 0 7.8938 -2.2885 0.3446 C 0 0 0 0 0 0 1.6969 4.8483 -1.9338 H 0 0 0 0 0 0 2.9402 3.9204 -2.7732 H 0 0 0 0 0 0 1.2380 3.5391 -3.0399 H 0 0 0 0 0 0 -0.4280 0.8087 2.3190 H 0 0 0 0 0 0 -0.6920 4.4521 -1.8937 H 0 0 0 0 0 0 -3.1267 4.7866 -1.2802 H 0 0 0 0 0 0 -4.1889 3.5920 0.5766 H 0 0 0 0 0 0 -2.8566 1.9612 1.9579 H 0 0 0 0 0 0 1.6999 0.0327 2.5384 H 0 0 0 0 0 0 4.4588 0.5011 2.3793 H 0 0 0 0 0 0 3.7005 -0.7607 3.3236 H 0 0 0 0 0 0 3.7277 -2.3185 1.4423 H 0 0 0 0 0 0 4.1621 -1.0642 0.3138 H 0 0 0 0 0 0 6.3220 -0.7219 1.6343 H 0 0 0 0 0 0 5.9916 -2.2216 2.4692 H 0 0 0 0 0 0 6.3019 -4.3819 1.1711 H 0 0 0 0 0 0 4.8807 -3.8957 0.2736 H 0 0 0 0 0 0 6.0709 -4.0461 -1.8701 H 0 0 0 0 0 0 6.2194 -5.5539 -1.0081 H 0 0 0 0 0 0 8.4087 -4.8143 -1.9974 H 0 0 0 0 0 0 8.4993 -4.9894 -0.2623 H 0 0 0 0 0 0 8.1562 -2.3699 -1.8095 H 0 0 0 0 0 0 9.5661 -2.8648 -0.9114 H 0 0 0 0 0 0 8.1830 -1.2362 0.3753 H 0 0 0 0 0 0 8.3265 -2.7581 1.2304 H 0 0 0 0 0 0 6.4105 -2.4124 0.3838 N 0 3 0 0 0 0 6.0711 -1.9423 -0.4456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01540965 > 52.0156 > 0.00015893 > 1 > ZINC01540965-196 $$$$ ZINC01541057 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.0418 5.2918 -0.8151 C 0 0 0 0 0 0 -0.7271 3.8541 -0.4530 C 0 0 0 0 0 0 0.5951 3.4792 -0.1463 C 0 0 0 0 0 0 0.8860 2.1458 0.1937 C 0 0 0 0 0 0 -0.1395 1.1814 0.2259 C 0 0 0 0 0 0 -1.4740 1.5463 -0.0866 C 0 0 0 0 0 0 -1.7524 2.8872 -0.4233 C 0 0 0 0 0 0 -2.5392 0.6721 -0.0884 O 0 0 0 0 0 0 -2.2947 -0.6853 0.2470 C 0 0 0 0 0 0 -3.6508 -1.3922 0.1341 C 0 0 0 0 0 0 -5.6530 -1.6388 -1.3193 C 0 0 0 0 0 0 -6.2715 -1.2824 -2.6855 C 0 0 0 0 0 0 -7.7594 -1.6707 -2.7709 C 0 0 0 0 0 0 -8.2105 -2.4135 -1.8998 O 0 0 0 0 0 0 -8.5200 -1.1673 -3.7737 N 0 0 0 0 0 0 -9.9794 -1.3127 -3.7566 C 0 0 0 0 0 0 -10.6580 -0.2632 -2.8511 C 0 0 0 0 0 0 -10.5376 1.1920 -3.3399 C 0 0 0 0 0 0 -8.8331 1.8251 -3.3176 S 0 0 0 0 0 0 -8.0458 1.0574 -4.6974 C 0 0 0 0 0 0 -7.9657 -0.3507 -4.7916 C 0 0 0 0 0 0 -7.3336 -0.9461 -5.9052 C 0 0 0 0 0 0 -6.7703 -0.1360 -6.9105 C 0 0 0 0 0 0 -6.8375 1.2672 -6.8061 C 0 0 0 0 0 0 -7.4743 1.8632 -5.7000 C 0 0 0 0 0 0 -0.9147 5.4489 -1.8865 H 0 0 0 0 0 0 -2.0673 5.5498 -0.5489 H 0 0 0 0 0 0 -0.3785 5.9793 -0.2887 H 0 0 0 0 0 0 1.3899 4.2125 -0.1669 H 0 0 0 0 0 0 1.9022 1.8655 0.4332 H 0 0 0 0 0 0 0.1377 0.1746 0.4974 H 0 0 0 0 0 0 -2.7650 3.1817 -0.6579 H 0 0 0 0 0 0 -1.5754 -1.1294 -0.4437 H 0 0 0 0 0 0 -1.9011 -0.7760 1.2613 H 0 0 0 0 0 0 -3.5312 -2.4675 0.2775 H 0 0 0 0 0 0 -4.3057 -1.0342 0.9309 H 0 0 0 0 0 0 -5.6434 -2.7228 -1.1867 H 0 0 0 0 0 0 -6.2716 -1.2301 -0.5167 H 0 0 0 0 0 0 -6.1865 -0.2066 -2.8448 H 0 0 0 0 0 0 -5.7359 -1.7772 -3.4963 H 0 0 0 0 0 0 -10.3673 -1.2282 -4.7730 H 0 0 0 0 0 0 -10.2526 -2.3167 -3.4257 H 0 0 0 0 0 0 -11.7186 -0.5096 -2.7841 H 0 0 0 0 0 0 -10.2778 -0.3421 -1.8317 H 0 0 0 0 0 0 -10.9430 1.2946 -4.3474 H 0 0 0 0 0 0 -11.1391 1.8370 -2.6982 H 0 0 0 0 0 0 -7.2881 -2.0220 -6.0001 H 0 0 0 0 0 0 -6.2945 -0.5894 -7.7693 H 0 0 0 0 0 0 -6.4114 1.8885 -7.5815 H 0 0 0 0 0 0 -7.5340 2.9400 -5.6274 H 0 0 0 0 0 0 -4.2773 -1.1112 -1.1786 N 0 3 0 0 0 0 -3.6941 -1.4855 -1.9142 H 0 0 0 0 0 0 -4.2960 -0.1020 -1.2771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC01541057 > 43.8326 > 7.74814e-05 > 1 > ZINC01541057-197 $$$$ ZINC01542357 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.8642 11.9951 -0.8920 C 0 0 0 0 0 0 0.4764 10.1189 -0.0522 C 0 0 0 0 0 0 -0.4746 8.9867 -0.4689 C 0 0 0 0 0 0 -0.8810 8.0956 0.7148 C 0 0 0 0 0 0 -1.7095 6.8793 0.2740 C 0 0 0 0 0 0 -1.8956 5.8487 1.3959 C 0 0 0 0 0 0 -2.3555 4.6364 0.8180 O 0 0 0 0 0 0 -2.0980 3.5367 1.5948 C 0 0 0 0 0 0 -2.9699 3.2394 2.6640 C 0 0 0 0 0 0 -2.7438 2.1122 3.4776 C 0 0 0 0 0 0 -1.6449 1.2691 3.2256 C 0 0 0 0 0 0 -0.7719 1.5542 2.1576 C 0 0 0 0 0 0 -0.9905 2.6869 1.3446 C 0 0 0 0 0 0 0.1422 2.9788 -0.0271 S 0 0 0 0 0 0 1.2920 2.0729 0.1289 O 0 0 0 0 0 0 0.3861 4.4260 -0.1647 O 0 0 0 0 0 0 -0.7990 2.4242 -1.4472 C 0 0 0 0 0 0 -0.6831 1.0884 -1.8817 C 0 0 0 0 0 0 -1.4444 0.6436 -2.9813 C 0 0 0 0 0 0 -2.3207 1.5323 -3.6368 C 0 0 0 0 0 0 -2.4382 2.8664 -3.1964 C 0 0 0 0 0 0 -1.6763 3.3143 -2.0983 C 0 0 0 0 0 0 1.3951 12.7173 -0.2216 H 0 0 0 0 0 0 2.7665 11.6155 -0.4091 H 0 0 0 0 0 0 2.1662 12.5244 -1.7971 H 0 0 0 0 0 0 -0.0235 10.7814 0.6573 H 0 0 0 0 0 0 1.3446 9.7002 0.4613 H 0 0 0 0 0 0 0.0111 8.3617 -1.2211 H 0 0 0 0 0 0 -1.3728 9.3941 -0.9366 H 0 0 0 0 0 0 -1.4375 8.6702 1.4570 H 0 0 0 0 0 0 0.0212 7.7377 1.2147 H 0 0 0 0 0 0 -1.2001 6.3919 -0.5572 H 0 0 0 0 0 0 -2.6830 7.1889 -0.1080 H 0 0 0 0 0 0 -2.6083 6.2081 2.1394 H 0 0 0 0 0 0 -0.9448 5.6859 1.9087 H 0 0 0 0 0 0 -3.8210 3.8761 2.8576 H 0 0 0 0 0 0 -3.4173 1.8910 4.2939 H 0 0 0 0 0 0 -1.4729 0.4020 3.8482 H 0 0 0 0 0 0 0.0697 0.9052 1.9617 H 0 0 0 0 0 0 -0.0083 0.4138 -1.3737 H 0 0 0 0 0 0 -1.3564 -0.3788 -3.3213 H 0 0 0 0 0 0 -2.9049 1.1881 -4.4791 H 0 0 0 0 0 0 -3.1142 3.5427 -3.6996 H 0 0 0 0 0 0 -1.7619 4.3321 -1.7485 H 0 0 0 0 0 0 0.9346 10.8941 -1.2249 N 0 3 0 0 0 0 1.4003 10.2620 -1.8630 H 0 0 0 0 0 0 0.1273 11.2810 -1.6950 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC01542357 > 60.3651 > 8.89304e-05 > 1 > ZINC01542357-198 $$$$ ZINC01542839 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 12.7362 0.5012 -2.0101 C 0 0 0 0 0 0 13.2038 2.9077 -1.8901 C 0 0 0 0 0 0 10.8865 2.1139 -1.6095 C 0 0 0 0 0 0 9.9662 1.2273 -0.7512 C 0 0 0 0 0 0 8.4852 1.6063 -0.8771 C 0 0 0 0 0 0 7.7576 0.7112 -0.0542 O 0 0 0 0 0 0 6.3813 0.7734 -0.0741 C 0 0 0 0 0 0 5.6888 -0.2247 0.6387 C 0 0 0 0 0 0 4.2812 -0.2480 0.6630 C 0 0 0 0 0 0 3.5368 0.7348 -0.0222 C 0 0 0 0 0 0 4.2261 1.7416 -0.7301 C 0 0 0 0 0 0 5.6348 1.7643 -0.7588 C 0 0 0 0 0 0 2.0706 0.7057 -0.0007 C 0 0 0 0 0 0 1.1844 1.8344 0.0443 C 0 0 0 0 0 0 1.2405 3.2422 0.1112 C 0 0 0 0 0 0 0.0342 3.9691 0.1368 C 0 0 0 0 0 0 -1.1934 3.2774 0.1026 C 0 0 0 0 0 0 -1.3030 1.9348 0.0515 N 0 0 0 0 0 0 -0.1156 1.2742 0.0177 C 0 0 0 0 0 0 0.0944 -0.0912 -0.0386 N 0 0 0 0 0 0 1.4136 -0.4319 -0.0293 N 0 0 0 0 0 0 -0.9160 -1.1223 -0.0986 C 0 0 0 0 0 0 -1.7664 -0.9896 -1.2900 C 0 0 0 0 0 0 -2.4326 -0.8897 -2.2309 N 0 0 0 0 0 0 12.5600 0.4796 -3.0871 H 0 0 0 0 0 0 13.7979 0.3119 -1.8422 H 0 0 0 0 0 0 12.1940 -0.3323 -1.5629 H 0 0 0 0 0 0 12.9634 3.8432 -1.3819 H 0 0 0 0 0 0 14.2539 2.6910 -1.6862 H 0 0 0 0 0 0 13.0963 3.0700 -2.9643 H 0 0 0 0 0 0 10.6197 2.0310 -2.6652 H 0 0 0 0 0 0 10.7056 3.1540 -1.3302 H 0 0 0 0 0 0 10.2525 1.2939 0.2996 H 0 0 0 0 0 0 10.0658 0.1789 -1.0335 H 0 0 0 0 0 0 8.1616 1.5180 -1.9160 H 0 0 0 0 0 0 8.3251 2.6352 -0.5504 H 0 0 0 0 0 0 6.2409 -0.9875 1.1678 H 0 0 0 0 0 0 3.7683 -1.0270 1.2092 H 0 0 0 0 0 0 3.6721 2.4922 -1.2741 H 0 0 0 0 0 0 6.1141 2.5519 -1.3185 H 0 0 0 0 0 0 2.1912 3.7523 0.1488 H 0 0 0 0 0 0 0.0384 5.0494 0.1860 H 0 0 0 0 0 0 -2.1247 3.8255 0.1237 H 0 0 0 0 0 0 -0.4468 -2.1057 -0.1083 H 0 0 0 0 0 0 -1.5482 -1.0487 0.7857 H 0 0 0 0 0 0 12.3306 1.8034 -1.4218 N 0 3 0 0 0 0 12.4851 1.7327 -0.4238 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 3 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01542839 > 3.94882 > 7.67319e-05 > 1 > ZINC01542839-199 $$$$ ZINC01544718 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 7.1583 5.1666 4.1200 C 0 0 0 0 0 0 7.8952 4.8519 1.8026 C 0 0 0 0 0 0 6.0367 3.4704 2.7208 C 0 0 0 0 0 0 5.2381 3.2278 1.4196 C 0 0 0 0 0 0 4.4107 1.9274 1.4475 C 0 0 0 0 0 0 3.6657 1.7501 0.2068 N 0 0 0 0 0 0 2.5573 0.9720 0.1106 C 0 0 0 0 0 0 2.6261 -0.4541 0.0284 C 0 0 0 0 0 0 3.8672 -1.1349 -0.0044 C 0 0 0 0 0 0 3.9182 -2.5426 -0.0925 C 0 0 0 0 0 0 2.7258 -3.2892 -0.1516 C 0 0 0 0 0 0 1.4827 -2.6331 -0.1310 C 0 0 0 0 0 0 1.4222 -1.2269 -0.0506 C 0 0 0 0 0 0 0.1303 0.7374 0.0085 C 0 0 0 0 0 0 1.2664 1.5437 0.0918 C 0 0 0 0 0 0 0.8118 2.9556 0.1610 C 0 0 0 0 0 0 1.5262 3.9535 0.2555 O 0 0 0 0 0 0 -0.6673 2.8894 0.1039 C 0 0 0 0 0 0 -1.0759 1.5528 0.0125 C 0 0 0 0 0 0 -2.4406 1.2148 -0.0559 C 0 0 0 0 0 0 -3.3874 2.2636 -0.0298 C 0 0 0 0 0 0 -2.9714 3.6138 0.0624 C 0 0 0 0 0 0 -1.5991 3.9419 0.1306 C 0 0 0 0 0 0 2.7392 -4.6463 -0.2346 O 0 0 0 0 0 0 7.8773 4.4581 4.5359 H 0 0 0 0 0 0 7.6201 6.1558 4.1287 H 0 0 0 0 0 0 6.2988 5.2082 4.7914 H 0 0 0 0 0 0 7.5788 4.7111 0.7688 H 0 0 0 0 0 0 8.3798 5.8288 1.8524 H 0 0 0 0 0 0 8.6485 4.0960 2.0325 H 0 0 0 0 0 0 5.3350 3.4368 3.5568 H 0 0 0 0 0 0 6.7473 2.6582 2.8880 H 0 0 0 0 0 0 5.9157 3.1868 0.5657 H 0 0 0 0 0 0 4.5674 4.0717 1.2454 H 0 0 0 0 0 0 3.7126 1.9469 2.2872 H 0 0 0 0 0 0 5.0676 1.0703 1.6050 H 0 0 0 0 0 0 3.5500 2.6310 -0.2871 H 0 0 0 0 0 0 4.7923 -0.5783 0.0165 H 0 0 0 0 0 0 4.8791 -3.0414 -0.1211 H 0 0 0 0 0 0 0.5942 -3.2478 -0.1882 H 0 0 0 0 0 0 -2.7729 0.1892 -0.1281 H 0 0 0 0 0 0 -4.4442 2.0370 -0.0822 H 0 0 0 0 0 0 -3.7135 4.4014 0.0791 H 0 0 0 0 0 0 -1.2777 4.9726 0.1992 H 0 0 0 0 0 0 3.5867 -5.0667 -0.2846 H 0 0 0 0 0 0 6.7501 4.7799 2.7460 N 0 3 0 0 0 0 6.0879 5.4873 2.4524 H 0 0 0 0 0 0 0.2194 -0.6040 -0.0549 N 0 3 0 0 0 0 -0.6382 -1.1561 -0.1165 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 48 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 48 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC01544718 > 145.642 > 5.16684e-05 > 1 > ZINC01544718-200 $$$$ ZINC01544741 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -0.8520 1.4635 -3.8621 C 0 0 0 0 0 0 -0.0787 1.0729 -2.5971 C 0 0 0 0 0 0 -0.7408 1.6049 -1.3170 C 0 0 0 0 0 0 0.0365 1.2107 -0.0469 C 0 0 0 0 0 0 -0.1808 0.9182 2.3950 C 0 0 0 0 0 0 -0.7408 1.5188 3.6777 C 0 0 0 0 0 0 -1.3497 2.7968 3.6227 C 0 0 0 0 0 0 -1.9162 3.3538 4.7799 C 0 0 0 0 0 0 -1.8583 2.6633 6.0010 C 0 0 0 0 0 0 -1.2375 1.4035 6.1000 C 0 0 0 0 0 0 -0.6678 0.8253 4.9158 C 0 0 0 0 0 0 -0.0335 -0.4432 5.0190 C 0 0 0 0 0 0 -0.0174 -1.0469 6.2811 C 0 0 0 0 0 0 -0.5999 -0.4118 7.3705 C 0 0 0 0 0 0 -1.2038 0.7882 7.3087 N 0 0 0 0 0 0 -0.4428 -1.2484 8.5548 C 0 0 0 0 0 0 -0.8502 -1.0619 9.8879 C 0 0 0 0 0 0 -0.5458 -2.0728 10.8280 C 0 0 0 0 0 0 0.1513 -3.2412 10.4335 C 0 0 0 0 0 0 0.5567 -3.4197 9.0914 C 0 0 0 0 0 0 0.2465 -2.4053 8.1683 C 0 0 0 0 0 0 0.5473 -2.3342 6.7201 C 0 0 0 0 0 0 1.1335 -3.1532 6.0159 O 0 0 0 0 0 0 -1.4447 3.5121 2.4511 O 0 0 0 0 0 0 -0.5150 3.2229 1.4583 C 0 0 0 0 0 0 -0.3600 1.0731 -4.7543 H 0 0 0 0 0 0 -1.8678 1.0660 -3.8511 H 0 0 0 0 0 0 -0.9175 2.5465 -3.9749 H 0 0 0 0 0 0 0.9417 1.4521 -2.6766 H 0 0 0 0 0 0 0.0012 -0.0149 -2.5552 H 0 0 0 0 0 0 -1.7615 1.2217 -1.2632 H 0 0 0 0 0 0 -0.8233 2.6893 -1.3980 H 0 0 0 0 0 0 0.1297 0.1229 -0.0295 H 0 0 0 0 0 0 1.0531 1.6072 -0.0799 H 0 0 0 0 0 0 -0.4964 -0.1220 2.3017 H 0 0 0 0 0 0 0.9090 0.9349 2.4548 H 0 0 0 0 0 0 -2.3966 4.3216 4.7391 H 0 0 0 0 0 0 -2.2955 3.1116 6.8827 H 0 0 0 0 0 0 0.4354 -0.9591 4.1956 H 0 0 0 0 0 0 -1.3815 -0.1673 10.1805 H 0 0 0 0 0 0 -0.8479 -1.9534 11.8591 H 0 0 0 0 0 0 0.3753 -4.0036 11.1668 H 0 0 0 0 0 0 1.0893 -4.3077 8.7802 H 0 0 0 0 0 0 0.4920 3.5028 1.7768 H 0 0 0 0 0 0 -0.7810 3.8005 0.5725 H 0 0 0 0 0 0 -0.6377 1.6592 1.1972 N 0 3 1 0 0 0 -1.6204 1.4423 1.0986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 46 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01544741 > 46_S_25_5_4_47 > 48.9155 > 9.97188e-05 > 1 > 46_S_25_5_4_47 > 46_S_25_5_4_47 > ZINC01544741-201 $$$$ ZINC01544982 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.4167 -7.4342 -2.4949 C 0 0 0 0 0 0 -2.0973 -7.0626 -2.7663 C 0 0 0 0 0 0 -1.3890 -6.3103 -1.9070 N 0 0 0 0 0 0 -1.9789 -5.9726 -0.7740 C 0 0 0 0 0 0 -3.2278 -6.2369 -0.4327 N 0 0 0 0 0 0 -3.9487 -6.9890 -1.2818 C 0 0 0 0 0 0 -1.2405 -5.1830 0.1081 N 0 0 0 0 0 0 -1.8285 -4.5412 1.2811 C 0 0 0 0 0 0 -2.0942 -3.0589 0.9727 C 0 0 0 0 0 0 -0.1713 -3.0943 -0.5970 C 0 0 0 0 0 0 0.0398 -4.5777 -0.2506 C 0 0 0 0 0 0 -1.0800 -0.9278 0.2388 C 0 0 0 0 0 0 0.2179 -0.1011 0.2561 C 0 0 0 0 0 0 -0.0321 1.4006 0.0742 C 0 0 0 0 0 0 1.2316 2.0386 0.1173 O 0 0 0 0 0 0 1.2790 3.4089 -0.0241 C 0 0 0 0 0 0 0.1330 4.2336 -0.2164 C 0 0 0 0 0 0 0.2620 5.6335 -0.3536 C 0 0 0 0 0 0 1.5476 6.1944 -0.2957 C 0 0 0 0 0 0 2.6691 5.3994 -0.1089 C 0 0 0 0 0 0 2.5592 4.0055 0.0290 C 0 0 0 0 0 0 3.9307 6.2187 -0.0822 C 0 0 0 0 0 0 3.4207 7.6801 -0.0736 C 0 0 0 0 0 0 1.9121 7.6488 -0.4182 C 0 0 0 0 0 0 -3.9923 -8.0370 -3.1830 H 0 0 0 0 0 0 -1.6086 -7.3579 -3.6831 H 0 0 0 0 0 0 -4.9627 -7.2246 -0.9941 H 0 0 0 0 0 0 -1.1412 -4.6438 2.1220 H 0 0 0 0 0 0 -2.7492 -5.0307 1.6030 H 0 0 0 0 0 0 -2.4905 -2.5714 1.8652 H 0 0 0 0 0 0 -2.8643 -2.9787 0.2023 H 0 0 0 0 0 0 -0.7678 -3.0148 -1.5083 H 0 0 0 0 0 0 0.7976 -2.6456 -0.8170 H 0 0 0 0 0 0 0.7279 -4.6834 0.5892 H 0 0 0 0 0 0 0.5234 -5.0927 -1.0825 H 0 0 0 0 0 0 -1.7479 -0.5182 0.9994 H 0 0 0 0 0 0 -1.5970 -0.8091 -0.7157 H 0 0 0 0 0 0 0.8958 -0.4237 -0.5345 H 0 0 0 0 0 0 0.7464 -0.2512 1.1989 H 0 0 0 0 0 0 -0.5208 1.5890 -0.8834 H 0 0 0 0 0 0 -0.6743 1.7777 0.8722 H 0 0 0 0 0 0 -0.8618 3.8205 -0.2636 H 0 0 0 0 0 0 -0.6066 6.2592 -0.4999 H 0 0 0 0 0 0 3.4413 3.3995 0.1734 H 0 0 0 0 0 0 4.5386 5.9892 0.7937 H 0 0 0 0 0 0 4.5161 6.0095 -0.9782 H 0 0 0 0 0 0 3.5312 8.0739 0.9376 H 0 0 0 0 0 0 3.9933 8.3337 -0.7323 H 0 0 0 0 0 0 1.7330 7.9811 -1.4414 H 0 0 0 0 0 0 1.3218 8.2679 0.2583 H 0 0 0 0 0 0 -0.8514 -2.3710 0.5182 N 0 3 0 0 0 0 -0.2213 -2.4276 1.3057 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 51 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01544982 > -79.3209 > 0.000107181 > 1 > ZINC01544982-202 $$$$ ZINC01545353 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.8134 5.0567 7.5360 C 0 0 0 0 0 0 -1.8824 4.0084 7.6530 C 0 0 0 0 0 0 -1.2227 3.5207 6.5092 C 0 0 0 0 0 0 -1.4908 4.0786 5.2411 C 0 0 0 0 0 0 -2.4293 5.1340 5.1261 C 0 0 0 0 0 0 -3.0880 5.6177 6.2751 C 0 0 0 0 0 0 -2.7625 5.7261 3.7696 C 0 0 0 0 0 0 -1.7050 5.3823 2.7119 C 0 0 0 0 0 0 -0.7472 3.5478 4.0228 C 0 0 0 0 0 0 -0.6552 3.4760 1.5377 C 0 0 0 0 0 0 -0.7078 1.9500 1.3378 C 0 0 0 0 0 0 -0.0276 1.5108 0.0341 C 0 0 0 0 0 0 -0.0851 -0.0160 -0.1658 C 0 0 0 0 0 0 0.5788 -0.4345 -1.4198 N 0 0 0 0 0 0 -0.1614 -0.4900 -2.5608 C 0 0 0 0 0 0 -1.3416 -0.1379 -2.5939 O 0 0 0 0 0 0 0.4657 -1.0031 -3.8657 C 0 0 0 0 0 0 1.9735 -0.7054 -3.9545 C 0 0 0 0 0 0 2.6150 -1.3630 -5.1883 C 0 0 0 0 0 0 3.8861 -0.5573 -5.4774 C 0 0 0 0 0 0 3.6623 0.8300 -4.8607 C 0 0 0 0 0 0 2.2774 0.7883 -4.2047 C 0 0 0 0 0 0 2.6254 -1.2198 -2.6525 C 0 0 0 0 0 0 1.9093 -0.7208 -1.3880 C 0 0 0 0 0 0 2.5830 -0.5887 -0.3648 O 0 0 0 0 0 0 -3.3190 5.4295 8.4164 H 0 0 0 0 0 0 -1.6739 3.5811 8.6245 H 0 0 0 0 0 0 -0.5057 2.7190 6.6219 H 0 0 0 0 0 0 -3.8115 6.4185 6.2014 H 0 0 0 0 0 0 -2.8597 6.8099 3.8593 H 0 0 0 0 0 0 -3.7420 5.3527 3.4661 H 0 0 0 0 0 0 -0.7903 5.9502 2.8950 H 0 0 0 0 0 0 -2.0747 5.6894 1.7321 H 0 0 0 0 0 0 -0.6868 2.4624 4.1079 H 0 0 0 0 0 0 0.2752 3.9292 4.0533 H 0 0 0 0 0 0 0.3799 3.8206 1.5864 H 0 0 0 0 0 0 -1.0901 3.9426 0.6516 H 0 0 0 0 0 0 -1.7450 1.6103 1.3249 H 0 0 0 0 0 0 -0.2200 1.4335 2.1652 H 0 0 0 0 0 0 1.0144 1.8364 0.0364 H 0 0 0 0 0 0 -0.5046 2.0038 -0.8151 H 0 0 0 0 0 0 0.3638 -0.5207 0.6925 H 0 0 0 0 0 0 -1.1236 -0.3538 -0.1505 H 0 0 0 0 0 0 -0.0657 -0.5683 -4.7137 H 0 0 0 0 0 0 0.2887 -2.0783 -3.9156 H 0 0 0 0 0 0 2.8204 -2.4264 -5.0550 H 0 0 0 0 0 0 1.9447 -1.2762 -6.0456 H 0 0 0 0 0 0 4.0884 -0.5018 -6.5481 H 0 0 0 0 0 0 4.7499 -1.0347 -5.0120 H 0 0 0 0 0 0 3.7239 1.6214 -5.6091 H 0 0 0 0 0 0 4.4327 1.0320 -4.1149 H 0 0 0 0 0 0 1.5514 1.2002 -4.9084 H 0 0 0 0 0 0 2.2320 1.4080 -3.3082 H 0 0 0 0 0 0 3.6765 -0.9324 -2.6010 H 0 0 0 0 0 0 2.6087 -2.3099 -2.6243 H 0 0 0 0 0 0 -1.4010 3.9290 2.7419 N 0 3 2 0 0 0 -2.2964 3.4603 2.7341 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 56 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01545353 > 56_R_9_8_10_57 > 58.1386 > 8.91762e-05 > 1 > 56_R_9_8_10_57 > 56_R_9_8_10_57 > ZINC01545353-203 $$$$ ZINC01546404 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.6292 4.2892 -0.2992 C 0 0 0 0 0 0 1.1426 3.2008 0.6712 C 0 0 0 0 0 0 -0.3555 3.0771 0.6268 C 0 0 0 0 0 0 -0.7519 1.8665 0.2260 C 0 0 0 0 0 0 0.4379 0.9649 -0.0687 C 0 0 0 0 0 0 0.4880 0.5269 -1.5464 C 0 0 0 0 0 0 0.4897 -0.2585 0.8687 C 0 0 0 0 0 0 -2.1469 1.4440 0.0811 C 0 0 0 0 0 0 -2.4772 0.3181 -0.2718 O 0 0 0 0 0 0 -3.0594 2.3870 0.3631 N 0 0 0 0 0 0 -4.4973 2.1579 0.2771 C 0 0 0 0 0 0 -5.2785 3.4229 0.6602 C 0 0 0 0 0 0 -6.8013 3.2103 0.5782 C 0 0 0 0 0 0 -7.5474 4.4190 0.9441 N 0 0 0 0 0 0 -7.9427 4.7070 2.2094 C 0 0 0 0 0 0 -7.7308 4.0590 3.2335 O 0 0 0 0 0 0 -8.6688 5.9985 2.1388 C 0 0 0 0 0 0 -9.2877 6.7510 3.1507 C 0 0 0 0 0 0 -9.9066 7.9631 2.7588 C 0 0 0 0 0 0 -9.8915 8.3833 1.4014 C 0 0 0 0 0 0 -9.2573 7.6006 0.4059 C 0 0 0 0 0 0 -8.6544 6.4042 0.8280 C 0 0 0 0 0 0 -7.9188 5.3739 0.0550 C 0 0 0 0 0 0 -7.6822 5.4164 -1.1516 O 0 0 0 0 0 0 1.6242 3.4828 2.1035 C 0 0 0 0 0 0 1.2581 5.2729 -0.0051 H 0 0 0 0 0 0 2.7183 4.3549 -0.3231 H 0 0 0 0 0 0 1.2855 4.1114 -1.3199 H 0 0 0 0 0 0 -0.9954 3.9052 0.8991 H 0 0 0 0 0 0 1.3985 -0.0287 -1.7759 H 0 0 0 0 0 0 -0.3480 -0.1303 -1.7943 H 0 0 0 0 0 0 0.4348 1.3775 -2.2280 H 0 0 0 0 0 0 0.4380 0.0286 1.9202 H 0 0 0 0 0 0 -0.3463 -0.9361 0.6839 H 0 0 0 0 0 0 1.4002 -0.8425 0.7262 H 0 0 0 0 0 0 -2.7616 3.3043 0.6489 H 0 0 0 0 0 0 -4.7554 1.8499 -0.7385 H 0 0 0 0 0 0 -4.7730 1.3318 0.9363 H 0 0 0 0 0 0 -5.0105 3.7247 1.6743 H 0 0 0 0 0 0 -4.9927 4.2430 -0.0009 H 0 0 0 0 0 0 -7.0811 2.9019 -0.4313 H 0 0 0 0 0 0 -7.0988 2.3875 1.2316 H 0 0 0 0 0 0 -9.2911 6.4150 4.1785 H 0 0 0 0 0 0 -10.3987 8.5759 3.5012 H 0 0 0 0 0 0 -10.3724 9.3113 1.1252 H 0 0 0 0 0 0 -9.2378 7.9039 -0.6318 H 0 0 0 0 0 0 1.2771 2.7254 2.8088 H 0 0 0 0 0 0 2.7131 3.5198 2.1663 H 0 0 0 0 0 0 1.2525 4.4450 2.4612 H 0 0 0 0 0 0 1.5961 1.8566 0.2208 N 0 3 0 0 0 0 2.1672 1.4338 0.9389 H 0 0 0 0 0 0 2.1532 1.9528 -0.6163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 50 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 50 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC01546404 > 65.2221 > 9.76238e-05 > 1 > ZINC01546404-204 $$$$ ZINC01547615 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 14.5414 -8.0787 5.3165 C 0 0 0 0 0 0 14.8601 -8.5451 4.0123 C 0 0 0 0 0 0 13.8600 -8.1413 3.1739 C 0 0 0 0 0 0 12.9265 -7.4360 3.9167 N 0 0 0 0 0 0 13.3562 -7.4040 5.2354 C 0 0 0 0 0 0 11.7443 -6.8540 3.4066 C 0 0 0 0 0 0 11.2538 -6.8755 2.0747 C 0 0 0 0 0 0 10.1045 -6.2161 1.9910 N 0 0 0 0 0 0 9.8574 -5.7649 3.2476 N 0 0 0 0 0 0 10.8372 -6.1521 4.1434 C 0 0 0 0 0 0 8.6371 -5.0218 3.5130 C 0 0 0 0 0 0 8.3535 -3.9511 2.4402 C 0 0 0 0 0 0 7.0737 -3.1438 2.7053 C 0 0 0 0 0 0 6.7941 -2.1329 1.5753 C 0 0 0 0 0 0 5.6195 -0.0347 1.0134 C 0 0 0 0 0 0 4.3916 0.8416 1.3098 C 0 0 0 0 0 0 3.1750 0.0616 1.0970 N 0 0 0 0 0 0 3.1132 -1.0935 1.9892 C 0 0 0 0 0 0 4.3088 -2.0210 1.7148 C 0 0 0 0 0 0 2.3986 0.1691 -0.0576 C 0 0 0 0 0 0 1.4604 -0.7449 -0.2311 N 0 0 0 0 0 0 0.7128 -0.6521 -1.3440 C 0 0 0 0 0 0 0.9442 0.3423 -2.2981 C 0 0 0 0 0 0 1.9850 1.2336 -2.0241 C 0 0 0 0 0 0 2.7240 1.1279 -0.9065 N 0 0 0 0 0 0 15.1198 -8.2239 6.2180 H 0 0 0 0 0 0 15.7297 -9.1168 3.7198 H 0 0 0 0 0 0 13.7377 -8.2991 2.1120 H 0 0 0 0 0 0 12.7892 -6.9084 6.0089 H 0 0 0 0 0 0 11.6759 -7.3341 1.1923 H 0 0 0 0 0 0 10.8043 -5.9021 5.1928 H 0 0 0 0 0 0 8.7225 -4.5603 4.4976 H 0 0 0 0 0 0 7.8164 -5.7385 3.5663 H 0 0 0 0 0 0 8.2696 -4.4353 1.4655 H 0 0 0 0 0 0 9.2126 -3.2815 2.3720 H 0 0 0 0 0 0 7.1692 -2.6265 3.6613 H 0 0 0 0 0 0 6.2455 -3.8453 2.8089 H 0 0 0 0 0 0 6.6838 -2.6487 0.6189 H 0 0 0 0 0 0 7.6731 -1.4931 1.4730 H 0 0 0 0 0 0 5.6398 -0.2878 -0.0489 H 0 0 0 0 0 0 6.5268 0.5365 1.2174 H 0 0 0 0 0 0 4.4171 1.7449 0.6979 H 0 0 0 0 0 0 4.4090 1.1948 2.3416 H 0 0 0 0 0 0 3.1264 -0.7425 3.0219 H 0 0 0 0 0 0 2.1778 -1.6464 1.8875 H 0 0 0 0 0 0 4.2148 -2.4498 0.7148 H 0 0 0 0 0 0 4.2738 -2.8541 2.4168 H 0 0 0 0 0 0 -0.0680 -1.3864 -1.4773 H 0 0 0 0 0 0 0.3480 0.4206 -3.1962 H 0 0 0 0 0 0 2.2367 2.0295 -2.7093 H 0 0 0 0 0 0 5.6013 -1.2828 1.8296 N 0 3 0 0 0 0 5.6560 -0.9673 2.7871 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 29 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01547615 > -81.5946 > 8.20375e-05 > 1 > ZINC01547615-205 $$$$ ZINC01547649 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -11.5269 8.6676 -4.5237 C 0 0 0 0 0 0 -12.2474 8.8242 -3.3247 C 0 0 0 0 0 0 -11.9494 8.0133 -2.2132 C 0 0 0 0 0 0 -10.9437 7.0307 -2.3011 C 0 0 0 0 0 0 -10.2198 6.8636 -3.5090 C 0 0 0 0 0 0 -10.5099 7.6970 -4.6116 C 0 0 0 0 0 0 -9.1050 5.8588 -3.6075 C 0 0 0 0 0 0 -8.0431 6.1638 -4.1575 O 0 0 0 0 0 0 -9.3110 4.6328 -3.0622 N 0 0 0 0 0 0 -10.6300 4.2087 -2.5731 C 0 0 0 0 0 0 -11.0149 4.9100 -1.2552 C 0 0 0 0 0 0 -10.6469 6.2835 -1.1892 O 0 0 0 0 0 0 -8.2157 3.6558 -2.9837 C 0 0 0 0 0 0 -7.2376 4.0044 -1.8424 C 0 0 0 0 0 0 -5.8978 3.2620 -1.9539 C 0 0 0 0 0 0 -4.8728 3.7629 -0.9176 C 0 0 0 0 0 0 -2.4651 4.0948 -0.4796 C 0 0 0 0 0 0 -1.0246 3.6394 -0.8029 C 0 0 0 0 0 0 -0.8241 2.1952 -0.6316 N 0 0 0 0 0 0 -1.8566 1.3713 -1.2725 C 0 0 0 0 0 0 -3.2957 1.8348 -0.9488 C 0 0 0 0 0 0 0.3584 1.6721 -0.2022 C 0 0 0 0 0 0 0.4676 0.3968 0.4054 C 0 0 0 0 0 0 1.7298 -0.0799 0.8231 C 0 0 0 0 0 0 2.8682 0.7228 0.6256 C 0 0 0 0 0 0 2.7208 1.9818 0.0184 C 0 0 0 0 0 0 -11.7487 9.2991 -5.3728 H 0 0 0 0 0 0 -13.0222 9.5745 -3.2538 H 0 0 0 0 0 0 -12.4929 8.1484 -1.2891 H 0 0 0 0 0 0 -9.9487 7.5937 -5.5299 H 0 0 0 0 0 0 -11.3776 4.4309 -3.3378 H 0 0 0 0 0 0 -10.6873 3.1289 -2.4371 H 0 0 0 0 0 0 -10.5216 4.4078 -0.4228 H 0 0 0 0 0 0 -12.0872 4.8143 -1.0786 H 0 0 0 0 0 0 -7.6943 3.6435 -3.9434 H 0 0 0 0 0 0 -8.5964 2.6422 -2.8543 H 0 0 0 0 0 0 -7.7128 3.8013 -0.8809 H 0 0 0 0 0 0 -7.0401 5.0779 -1.8556 H 0 0 0 0 0 0 -5.5067 3.4191 -2.9609 H 0 0 0 0 0 0 -6.0768 2.1910 -1.8498 H 0 0 0 0 0 0 -5.1822 3.4848 0.0923 H 0 0 0 0 0 0 -4.8768 4.8551 -0.9437 H 0 0 0 0 0 0 -2.6387 4.0204 0.5965 H 0 0 0 0 0 0 -2.5728 5.1514 -0.7348 H 0 0 0 0 0 0 -0.3390 4.1940 -0.1587 H 0 0 0 0 0 0 -0.7651 3.9070 -1.8289 H 0 0 0 0 0 0 -1.6918 1.4114 -2.3510 H 0 0 0 0 0 0 -1.7539 0.3195 -1.0059 H 0 0 0 0 0 0 -3.5252 1.6142 0.0960 H 0 0 0 0 0 0 -3.9970 1.2506 -1.5468 H 0 0 0 0 0 0 -0.3902 -0.2342 0.5871 H 0 0 0 0 0 0 1.8279 -1.0499 1.2934 H 0 0 0 0 0 0 3.8476 0.3749 0.9374 H 0 0 0 0 0 0 3.5528 2.6532 -0.1710 H 0 0 0 0 0 0 -3.4886 3.2895 -1.1982 N 0 3 0 0 0 0 -3.3504 3.4570 -2.1876 H 0 0 0 0 0 0 1.4899 2.4005 -0.3638 N 0 3 0 0 0 0 1.4520 3.3166 -0.8148 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 57 2 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC01547649 > 145.695 > 9.02347e-05 > 1 > ZINC01547649-206 $$$$ ZINC01549681 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.6063 2.2347 -0.6574 C 0 0 0 0 0 0 -0.2880 1.5351 -0.5361 C 0 0 0 0 0 0 -0.1545 0.0902 -0.5644 C 0 0 0 0 0 0 1.0739 -0.4655 -0.4575 C 0 0 0 0 0 0 2.2751 0.3512 -0.3120 C 0 0 0 0 0 0 3.4138 -0.1078 -0.2471 O 0 0 0 0 0 0 2.0236 1.6931 -0.2751 N 0 0 0 0 0 0 0.7691 2.2698 -0.4016 N 0 0 0 0 0 0 3.1181 2.6487 -0.0952 C 0 0 0 0 0 0 3.8471 2.9228 -1.4245 C 0 0 0 0 0 0 5.0920 3.8058 -1.2522 C 0 0 0 0 0 0 5.8628 3.9837 -2.5745 C 0 0 0 0 0 0 7.0326 6.1256 -2.0868 C 0 0 0 0 0 0 8.4094 6.7650 -1.8385 C 0 0 0 0 0 0 9.3277 6.4816 -2.9379 N 0 0 0 0 0 0 9.4671 5.0732 -3.2897 C 0 0 0 0 0 0 8.0883 4.4391 -3.5424 C 0 0 0 0 0 0 9.9345 7.4576 -3.6567 C 0 0 0 0 0 0 11.3273 7.3715 -3.8731 C 0 0 0 0 0 0 12.0027 8.3624 -4.6066 C 0 0 0 0 0 0 11.2867 9.4487 -5.1362 C 0 0 0 0 0 0 9.8968 9.5402 -4.9376 C 0 0 0 0 0 0 9.2000 8.5472 -4.2015 C 0 0 0 0 0 0 7.8297 8.5730 -4.0147 O 0 0 0 0 0 0 7.0998 9.6832 -4.5204 C 0 0 0 0 0 0 -1.8026 2.8451 0.2242 H 0 0 0 0 0 0 -1.6205 2.8856 -1.5316 H 0 0 0 0 0 0 -2.4240 1.5210 -0.7581 H 0 0 0 0 0 0 -1.0332 -0.5289 -0.6691 H 0 0 0 0 0 0 1.1806 -1.5399 -0.4763 H 0 0 0 0 0 0 2.7340 3.5816 0.3212 H 0 0 0 0 0 0 3.8169 2.2632 0.6506 H 0 0 0 0 0 0 4.1435 1.9718 -1.8704 H 0 0 0 0 0 0 3.1508 3.3840 -2.1268 H 0 0 0 0 0 0 4.7810 4.7691 -0.8469 H 0 0 0 0 0 0 5.7428 3.3467 -0.5059 H 0 0 0 0 0 0 6.0458 2.9914 -2.9920 H 0 0 0 0 0 0 5.2516 4.5134 -3.3082 H 0 0 0 0 0 0 6.5321 6.6316 -2.9141 H 0 0 0 0 0 0 6.4120 6.2814 -1.2046 H 0 0 0 0 0 0 8.8459 6.3781 -0.9162 H 0 0 0 0 0 0 8.3057 7.8410 -1.6844 H 0 0 0 0 0 0 9.9910 4.5555 -2.4843 H 0 0 0 0 0 0 10.0867 4.9602 -4.1821 H 0 0 0 0 0 0 8.2138 3.3691 -3.7169 H 0 0 0 0 0 0 7.6551 4.8588 -4.4528 H 0 0 0 0 0 0 11.8961 6.5514 -3.4606 H 0 0 0 0 0 0 13.0707 8.2923 -4.7585 H 0 0 0 0 0 0 11.8041 10.2130 -5.6995 H 0 0 0 0 0 0 9.3891 10.3871 -5.3727 H 0 0 0 0 0 0 7.4432 10.6215 -4.0821 H 0 0 0 0 0 0 7.1681 9.7449 -5.6075 H 0 0 0 0 0 0 6.0465 9.5691 -4.2650 H 0 0 0 0 0 0 7.1660 4.6763 -2.3988 N 0 3 0 0 0 0 7.6266 4.2610 -1.6022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01549681 > 67.7561 > 5.74284e-05 > 1 > ZINC01549681-207 $$$$ ZINC01549708 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.1650 -3.5256 2.0181 C 0 0 0 0 0 0 -4.4975 -2.7351 0.8788 C 0 0 0 0 0 0 -3.2684 -1.9252 1.3293 C 0 0 0 0 0 0 -2.9844 -1.9041 2.5239 O 0 0 0 0 0 0 -2.5270 -1.2664 0.3994 N 0 0 0 0 0 0 -2.7676 -1.3451 -1.0506 C 0 0 0 0 0 0 -1.8297 -2.3863 -1.7038 C 0 0 0 0 0 0 -1.7274 -1.2090 -3.9252 C 0 0 0 0 0 0 -0.3633 -0.5487 -3.6440 C 0 0 0 0 0 0 -1.1960 -3.6455 -3.7330 C 0 0 0 0 0 0 -1.6931 -4.1079 -5.1130 C 0 0 0 0 0 0 -1.3970 -0.4952 0.7917 C 0 0 0 0 0 0 -0.2192 -1.1474 1.2372 C 0 0 0 0 0 0 0.9495 -0.4120 1.5395 C 0 0 0 0 0 0 0.9674 0.9904 1.3936 C 0 0 0 0 0 0 -0.2103 1.6285 0.9687 C 0 0 0 0 0 0 -1.3855 0.9168 0.6875 C 0 0 0 0 0 0 -2.4184 1.8926 0.3135 C 0 0 0 0 0 0 -3.7860 1.7427 0.0034 C 0 0 0 0 0 0 -4.5409 2.8928 -0.3191 C 0 0 0 0 0 0 -3.9412 4.1738 -0.3215 C 0 0 0 0 0 0 -2.5783 4.3245 0.0126 C 0 0 0 0 0 0 -1.8427 3.1699 0.3325 C 0 0 0 0 0 0 -0.4303 3.0720 0.7477 C 0 0 0 0 0 0 0.3887 3.9821 0.8556 O 0 0 0 0 0 0 -4.4719 -4.2365 2.4703 H 0 0 0 0 0 0 -5.5146 -2.8606 2.8097 H 0 0 0 0 0 0 -6.0270 -4.0867 1.6571 H 0 0 0 0 0 0 -5.2313 -2.0493 0.4547 H 0 0 0 0 0 0 -4.2058 -3.4359 0.0978 H 0 0 0 0 0 0 -3.8108 -1.5475 -1.2910 H 0 0 0 0 0 0 -2.5721 -0.3569 -1.4648 H 0 0 0 0 0 0 -0.7897 -2.1750 -1.4483 H 0 0 0 0 0 0 -2.0474 -3.3597 -1.2605 H 0 0 0 0 0 0 -1.8284 -1.3706 -4.9983 H 0 0 0 0 0 0 -2.5215 -0.5003 -3.6872 H 0 0 0 0 0 0 -0.2538 -0.2379 -2.6042 H 0 0 0 0 0 0 0.4753 -1.1985 -3.8944 H 0 0 0 0 0 0 -0.2513 0.3534 -4.2479 H 0 0 0 0 0 0 -0.1291 -3.4200 -3.7693 H 0 0 0 0 0 0 -1.2942 -4.4970 -3.0569 H 0 0 0 0 0 0 -1.5004 -3.3767 -5.8983 H 0 0 0 0 0 0 -1.1776 -5.0223 -5.4123 H 0 0 0 0 0 0 -2.7607 -4.3317 -5.1095 H 0 0 0 0 0 0 -0.2044 -2.2211 1.3600 H 0 0 0 0 0 0 1.8356 -0.9246 1.8879 H 0 0 0 0 0 0 1.8549 1.5669 1.6179 H 0 0 0 0 0 0 -4.2694 0.7797 0.0313 H 0 0 0 0 0 0 -5.5926 2.7998 -0.5508 H 0 0 0 0 0 0 -4.5336 5.0463 -0.5605 H 0 0 0 0 0 0 -2.1115 5.2999 0.0380 H 0 0 0 0 0 0 -1.9643 -2.4891 -3.1875 N 0 3 0 0 0 0 -2.9336 -2.7243 -3.3561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 52 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 52 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01549708 > 98.7132 > 0.000118698 > 1 > ZINC01549708-208 $$$$ ZINC01549927 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.2235 -0.1264 4.6153 C 0 0 0 0 0 0 2.5538 -0.2476 3.3679 O 0 0 0 0 0 0 1.5034 0.6020 3.1035 C 0 0 0 0 0 0 1.2106 1.7643 3.8602 C 0 0 0 0 0 0 0.1111 2.5866 3.5149 C 0 0 0 0 0 0 -0.7024 2.2239 2.4258 C 0 0 0 0 0 0 -0.3865 1.1126 1.6255 C 0 0 0 0 0 0 0.7072 0.2945 1.9830 C 0 0 0 0 0 0 -1.1598 0.8932 0.5124 O 0 0 0 0 0 0 -0.4834 0.4858 -0.6755 C 0 0 0 0 0 0 -0.9863 1.3499 -1.8372 C 0 0 0 0 0 0 -0.4854 2.6781 -1.6766 O 0 0 0 0 0 0 -0.9592 3.6556 -2.5312 C 0 0 0 0 0 0 -0.7347 5.0349 -2.2453 C 0 0 0 0 0 0 -1.2605 6.0121 -3.0158 N 0 0 0 0 0 0 -1.9743 5.6175 -4.0960 C 0 0 0 0 0 0 -2.1771 4.2528 -4.3971 C 0 0 0 0 0 0 -1.6784 3.2684 -3.6143 N 0 0 0 0 0 0 -0.0192 5.4547 -1.1763 N 0 0 0 0 0 0 1.2940 4.9159 -0.8355 C 0 0 0 0 0 0 1.2789 4.2794 0.5636 C 0 0 0 0 0 0 -0.6374 5.7453 1.1830 C 0 0 0 0 0 0 -0.5738 6.3961 -0.2095 C 0 0 0 0 0 0 -0.1724 3.7805 4.1388 O 0 0 0 0 0 0 0.1814 3.8814 5.5147 C 0 0 0 0 0 0 3.9304 -0.9490 4.7248 H 0 0 0 0 0 0 3.7906 0.8032 4.6743 H 0 0 0 0 0 0 2.5259 -0.1791 5.4526 H 0 0 0 0 0 0 1.8405 2.0330 4.6934 H 0 0 0 0 0 0 -1.5599 2.8258 2.1640 H 0 0 0 0 0 0 0.9444 -0.5868 1.4038 H 0 0 0 0 0 0 -0.7138 -0.5639 -0.8605 H 0 0 0 0 0 0 0.6024 0.5742 -0.6156 H 0 0 0 0 0 0 -0.6277 0.9363 -2.7812 H 0 0 0 0 0 0 -2.0777 1.3359 -1.8600 H 0 0 0 0 0 0 -2.3865 6.3935 -4.7244 H 0 0 0 0 0 0 -2.7488 3.9519 -5.2630 H 0 0 0 0 0 0 1.6197 4.1864 -1.5802 H 0 0 0 0 0 0 2.0216 5.7283 -0.8770 H 0 0 0 0 0 0 2.2872 3.9959 0.8684 H 0 0 0 0 0 0 0.7030 3.3590 0.5137 H 0 0 0 0 0 0 -0.9685 6.4695 1.9288 H 0 0 0 0 0 0 -1.3778 4.9442 1.1747 H 0 0 0 0 0 0 0.0426 7.2966 -0.1950 H 0 0 0 0 0 0 -1.5735 6.7167 -0.5116 H 0 0 0 0 0 0 1.2546 4.0269 5.6419 H 0 0 0 0 0 0 -0.3208 4.7423 5.9564 H 0 0 0 0 0 0 -0.1275 2.9982 6.0771 H 0 0 0 0 0 0 0.6793 5.1874 1.5743 N 0 3 0 0 0 0 1.3126 5.9595 1.7140 H 0 0 0 0 0 0 0.5655 4.6838 2.4474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 49 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC01549927 > 59.2591 > 5.90159e-05 > 1 > ZINC01549927-209 $$$$ ZINC01549928 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.7257 1.6788 -1.6413 C 0 0 0 0 0 0 2.1592 2.8654 -2.1562 C 0 0 0 0 0 0 0.9920 3.3557 -1.5437 C 0 0 0 0 0 0 0.3989 2.7065 -0.4683 C 0 0 0 0 0 0 0.9118 1.4911 0.0138 C 0 0 0 0 0 0 2.1029 0.9932 -0.5707 C 0 0 0 0 0 0 0.2522 0.8431 1.0242 O 0 0 0 0 0 0 -0.0755 -0.5224 0.7828 C 0 0 0 0 0 0 -1.5765 -0.6594 0.4934 C 0 0 0 0 0 0 -1.8926 -0.2642 -0.8466 O 0 0 0 0 0 0 -3.2102 -0.3926 -1.2577 C 0 0 0 0 0 0 -3.6219 0.0149 -2.5650 C 0 0 0 0 0 0 -4.9189 -0.0476 -2.9444 N 0 0 0 0 0 0 -5.8023 -0.5391 -2.0459 C 0 0 0 0 0 0 -5.3980 -0.9570 -0.7613 C 0 0 0 0 0 0 -4.1086 -0.8787 -0.3631 N 0 0 0 0 0 0 -2.7686 0.5025 -3.4998 N 0 0 0 0 0 0 -1.4591 -0.0807 -3.7762 C 0 0 0 0 0 0 -0.3699 0.9983 -3.7019 C 0 0 0 0 0 0 -2.0629 2.7151 -4.3223 C 0 0 0 0 0 0 -3.1297 1.6095 -4.3850 C 0 0 0 0 0 0 -0.8437 3.4177 0.0094 C 0 0 0 0 0 0 -0.9038 4.6970 -0.8620 C 0 0 0 0 0 0 0.1470 4.4713 -1.9496 C 0 0 0 0 0 0 0.0905 4.9609 -3.0773 O 0 0 0 0 0 0 3.6410 1.2883 -2.0645 H 0 0 0 0 0 0 2.6175 3.3893 -2.9841 H 0 0 0 0 0 0 2.5536 0.0874 -0.1903 H 0 0 0 0 0 0 0.5036 -0.9933 -0.0120 H 0 0 0 0 0 0 0.1604 -1.0690 1.6963 H 0 0 0 0 0 0 -1.8515 -1.7068 0.6306 H 0 0 0 0 0 0 -2.1452 -0.0739 1.2181 H 0 0 0 0 0 0 -6.8365 -0.5990 -2.3521 H 0 0 0 0 0 0 -6.1117 -1.3475 -0.0505 H 0 0 0 0 0 0 -1.2313 -0.9007 -3.0932 H 0 0 0 0 0 0 -1.4825 -0.5288 -4.7712 H 0 0 0 0 0 0 0.6007 0.5905 -3.9877 H 0 0 0 0 0 0 -0.2860 1.3120 -2.6653 H 0 0 0 0 0 0 -2.2765 3.4977 -5.0520 H 0 0 0 0 0 0 -2.0985 3.1869 -3.3400 H 0 0 0 0 0 0 -3.2415 1.2300 -5.4022 H 0 0 0 0 0 0 -4.0984 2.0336 -4.1118 H 0 0 0 0 0 0 -1.7173 2.7815 -0.1387 H 0 0 0 0 0 0 -0.7641 3.6524 1.0719 H 0 0 0 0 0 0 -1.8947 4.8688 -1.2810 H 0 0 0 0 0 0 -0.6161 5.5750 -0.2832 H 0 0 0 0 0 0 -0.7035 2.1700 -4.5516 N 0 3 0 0 0 0 -0.6469 1.8816 -5.5166 H 0 0 0 0 0 0 -0.0334 2.9112 -4.3875 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 47 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC01549928 > 64.7762 > 9.33835e-05 > 1 > ZINC01549928-210 $$$$ ZINC01549933 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.6625 2.1988 5.5718 C 0 0 0 0 0 0 -4.5415 1.8137 4.6264 C 0 0 0 0 0 0 -3.2722 2.4453 4.6666 C 0 0 0 0 0 0 -2.2793 2.1011 3.8143 N 0 0 0 0 0 0 -2.5557 1.1093 2.9344 C 0 0 0 0 0 0 -3.8215 0.4608 2.9080 C 0 0 0 0 0 0 -4.8197 0.8302 3.7384 N 0 0 0 0 0 0 -4.1258 -0.5025 2.0079 N 0 0 0 0 0 0 -3.2727 -1.6646 1.7688 C 0 0 0 0 0 0 -2.6924 -1.6699 0.3390 C 0 0 0 0 0 0 -4.5416 -0.1736 -0.3838 C 0 0 0 0 0 0 -5.1683 -0.2738 1.0160 C 0 0 0 0 0 0 -1.5871 0.7682 2.0185 O 0 0 0 0 0 0 -0.7003 1.7950 1.5878 C 0 0 0 0 0 0 -0.1548 1.3475 0.2290 C 0 0 0 0 0 0 -1.2410 1.3739 -0.6967 O 0 0 0 0 0 0 -1.1111 0.7400 -1.9118 C 0 0 0 0 0 0 -0.0299 -0.1032 -2.2696 C 0 0 0 0 0 0 -0.0186 -0.7516 -3.5201 C 0 0 0 0 0 0 -1.0772 -0.5613 -4.4275 C 0 0 0 0 0 0 -2.1458 0.2879 -4.0874 C 0 0 0 0 0 0 -2.1580 0.9339 -2.8366 C 0 0 0 0 0 0 -2.9507 3.5461 5.6584 C 0 0 0 0 0 0 -5.9245 3.2492 5.4450 H 0 0 0 0 0 0 -6.5582 1.6036 5.3896 H 0 0 0 0 0 0 -5.3587 2.0396 6.6065 H 0 0 0 0 0 0 -2.4656 -1.7044 2.5037 H 0 0 0 0 0 0 -3.8706 -2.5621 1.9363 H 0 0 0 0 0 0 -2.2261 -2.6324 0.1245 H 0 0 0 0 0 0 -1.9007 -0.9299 0.2570 H 0 0 0 0 0 0 -5.3177 -0.0555 -1.1413 H 0 0 0 0 0 0 -3.9095 0.7147 -0.4368 H 0 0 0 0 0 0 -5.8957 -1.0857 1.0667 H 0 0 0 0 0 0 -5.7186 0.6425 1.2424 H 0 0 0 0 0 0 0.1083 1.9103 2.3108 H 0 0 0 0 0 0 -1.2034 2.7587 1.4861 H 0 0 0 0 0 0 0.2745 0.3531 0.3486 H 0 0 0 0 0 0 0.6334 2.0207 -0.1110 H 0 0 0 0 0 0 0.8131 -0.2673 -1.6157 H 0 0 0 0 0 0 0.8151 -1.3844 -3.7926 H 0 0 0 0 0 0 -1.0539 -1.0451 -5.3949 H 0 0 0 0 0 0 -2.9413 0.4625 -4.7989 H 0 0 0 0 0 0 -2.9674 1.6080 -2.5948 H 0 0 0 0 0 0 -3.6219 4.3935 5.5186 H 0 0 0 0 0 0 -3.0600 3.1817 6.6800 H 0 0 0 0 0 0 -1.9274 3.9037 5.5373 H 0 0 0 0 0 0 -3.7262 -1.3747 -0.6815 N 0 3 0 0 0 0 -4.3493 -2.1664 -0.7292 H 0 0 0 0 0 0 -3.2695 -1.2478 -1.5746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 47 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC01549933 > 44.3226 > 0.000100744 > 1 > ZINC01549933-211 $$$$ ZINC01550088 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.1956 -2.7458 -1.5653 C 0 0 0 0 0 0 6.8690 -3.1704 -1.8396 O 0 0 0 0 0 0 5.8321 -2.2822 -1.6479 C 0 0 0 0 0 0 6.0100 -0.9574 -1.1793 C 0 0 0 0 0 0 4.9056 -0.1003 -1.0057 C 0 0 0 0 0 0 3.6019 -0.5646 -1.2977 C 0 0 0 0 0 0 3.4224 -1.8830 -1.7628 C 0 0 0 0 0 0 4.5303 -2.7477 -1.9407 C 0 0 0 0 0 0 4.4206 -4.0456 -2.3926 O 0 0 0 0 0 0 3.1356 -4.5606 -2.7060 C 0 0 0 0 0 0 2.3870 0.3411 -1.1422 C 0 0 0 0 0 0 3.9226 2.2189 -0.7286 C 0 0 0 0 0 0 5.1260 1.3033 -0.4681 C 0 0 0 0 0 0 1.5125 2.4479 -0.1706 C 0 0 0 0 0 0 1.4224 2.8194 1.3072 C 0 0 0 0 0 0 2.1598 2.2821 2.1344 O 0 0 0 0 0 0 0.4963 3.7400 1.5522 O 0 0 0 0 0 0 0.2933 4.1956 2.8821 C 0 0 0 0 0 0 -0.7182 5.3214 2.9286 C 0 0 0 0 0 0 -0.3211 6.6181 3.3172 C 0 0 0 0 0 0 -1.2656 7.6625 3.3615 C 0 0 0 0 0 0 -2.6087 7.4132 3.0193 C 0 0 0 0 0 0 -3.0087 6.1192 2.6338 C 0 0 0 0 0 0 -2.0649 5.0743 2.5890 C 0 0 0 0 0 0 8.8840 -3.5646 -1.7750 H 0 0 0 0 0 0 8.4844 -1.9043 -2.1963 H 0 0 0 0 0 0 8.3189 -2.4737 -0.5163 H 0 0 0 0 0 0 6.9955 -0.5853 -0.9423 H 0 0 0 0 0 0 2.4229 -2.2228 -1.9876 H 0 0 0 0 0 0 3.2369 -5.5914 -3.0458 H 0 0 0 0 0 0 2.4833 -4.5657 -1.8319 H 0 0 0 0 0 0 2.6639 -3.9947 -3.5103 H 0 0 0 0 0 0 1.5723 -0.2291 -0.6914 H 0 0 0 0 0 0 2.0570 0.6452 -2.1375 H 0 0 0 0 0 0 3.8655 2.4756 -1.7885 H 0 0 0 0 0 0 4.0580 3.1542 -0.1821 H 0 0 0 0 0 0 6.0235 1.7317 -0.9186 H 0 0 0 0 0 0 5.3228 1.2307 0.6032 H 0 0 0 0 0 0 0.5832 1.9497 -0.4501 H 0 0 0 0 0 0 1.6149 3.3395 -0.7908 H 0 0 0 0 0 0 -0.0629 3.3737 3.5051 H 0 0 0 0 0 0 1.2375 4.5383 3.3089 H 0 0 0 0 0 0 0.7059 6.8201 3.5855 H 0 0 0 0 0 0 -0.9623 8.6558 3.6614 H 0 0 0 0 0 0 -3.3335 8.2146 3.0568 H 0 0 0 0 0 0 -4.0414 5.9299 2.3764 H 0 0 0 0 0 0 -2.3798 4.0834 2.2961 H 0 0 0 0 0 0 2.6729 1.5369 -0.3143 N 0 3 1 0 0 0 2.8320 1.2115 0.6357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 48 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01550088 > 48_R_14_11_12_49 > 20.1826 > 0.000126606 > 1 > 48_R_14_11_12_49 > 48_R_14_11_12_49 > ZINC01550088-212 $$$$ ZINC01550356 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.1154 -1.6666 8.7835 C 0 0 0 0 0 0 0.5701 -2.3909 7.7080 C 0 0 0 0 0 0 0.5499 -1.8303 6.4161 C 0 0 0 0 0 0 1.0738 -0.5373 6.1820 C 0 0 0 0 0 0 1.6170 0.1817 7.2727 C 0 0 0 0 0 0 1.6390 -0.3796 8.5642 C 0 0 0 0 0 0 1.0513 0.0038 4.9376 N 0 0 0 0 0 0 0.8764 1.4399 4.7204 C 0 0 0 0 0 0 -0.0693 1.7257 3.5408 C 0 0 0 0 0 0 0.4312 -0.4784 2.5807 C 0 0 0 0 0 0 1.3901 -0.7743 3.7455 C 0 0 0 0 0 0 -0.4866 1.3319 1.1391 C 0 0 0 0 0 0 0.1939 0.9885 -0.2011 C 0 0 0 0 0 0 -0.6261 1.4762 -1.4070 C 0 0 0 0 0 0 0.0422 1.1781 -2.7587 C 0 0 0 0 0 0 -0.7489 1.7225 -3.8984 C 0 0 0 0 0 0 -0.6559 2.9697 -4.3748 N 0 0 0 0 0 0 -1.6241 2.9943 -5.3603 C 0 0 0 0 0 0 -2.0403 3.9960 -6.2614 C 0 0 0 0 0 0 -3.0873 3.7349 -7.1755 C 0 0 0 0 0 0 -3.7284 2.4748 -7.1957 C 0 0 0 0 0 0 -3.3267 1.4619 -6.2995 C 0 0 0 0 0 0 -2.2837 1.7444 -5.4037 C 0 0 0 0 0 0 -1.7238 0.9294 -4.4379 O 0 0 0 0 0 0 1.1323 -2.0975 9.7752 H 0 0 0 0 0 0 0.1637 -3.3780 7.8767 H 0 0 0 0 0 0 0.1071 -2.4066 5.6185 H 0 0 0 0 0 0 2.0422 1.1646 7.1367 H 0 0 0 0 0 0 2.0623 0.1762 9.3888 H 0 0 0 0 0 0 1.8547 1.8927 4.5492 H 0 0 0 0 0 0 0.4690 1.9152 5.6153 H 0 0 0 0 0 0 -0.0840 2.8000 3.3487 H 0 0 0 0 0 0 -1.0881 1.4415 3.8124 H 0 0 0 0 0 0 -0.5608 -0.8707 2.8134 H 0 0 0 0 0 0 0.7802 -1.0130 1.6973 H 0 0 0 0 0 0 2.4140 -0.5266 3.4596 H 0 0 0 0 0 0 1.4010 -1.8457 3.9498 H 0 0 0 0 0 0 -0.6837 2.4059 1.1478 H 0 0 0 0 0 0 -1.4615 0.8450 1.2114 H 0 0 0 0 0 0 0.3410 -0.0876 -0.2980 H 0 0 0 0 0 0 1.1848 1.4443 -0.2421 H 0 0 0 0 0 0 -1.6182 1.0211 -1.3957 H 0 0 0 0 0 0 -0.7848 2.5538 -1.3320 H 0 0 0 0 0 0 1.0404 1.6159 -2.7992 H 0 0 0 0 0 0 0.1627 0.1037 -2.9022 H 0 0 0 0 0 0 -1.5495 4.9571 -6.2467 H 0 0 0 0 0 0 -3.4003 4.5058 -7.8677 H 0 0 0 0 0 0 -4.5272 2.2882 -7.9022 H 0 0 0 0 0 0 -3.8016 0.4927 -6.2998 H 0 0 0 0 0 0 0.3449 0.9835 2.3216 N 0 3 0 0 0 0 1.2878 1.2926 2.1341 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 50 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01550356 > 55.651 > 7.71464e-05 > 1 > ZINC01550356-213 $$$$ ZINC01550585 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.1770 1.2628 0.0404 C 0 0 0 0 0 0 0.9883 2.0486 0.1266 C 0 0 0 0 0 0 0.9071 3.4527 0.2028 C 0 0 0 0 0 0 -0.3719 4.0631 0.1984 C 0 0 0 0 0 0 -1.5372 3.2743 0.1152 C 0 0 0 0 0 0 -1.4510 1.8678 0.0370 C 0 0 0 0 0 0 -2.6561 1.0357 -0.0592 C 0 0 0 0 0 0 -3.8847 1.1971 0.6256 C 0 0 0 0 0 0 -4.3244 2.1330 1.5909 C 0 0 0 0 0 0 -5.6408 2.0198 2.0973 C 0 0 0 0 0 0 -6.5041 0.9887 1.6551 C 0 0 0 0 0 0 -6.0620 0.0493 0.7011 C 0 0 0 0 0 0 -4.7542 0.1812 0.2143 C 0 0 0 0 0 0 -4.0328 -0.5713 -0.7002 O 0 0 0 0 0 0 -2.7259 -0.0298 -0.8531 N 0 0 0 0 0 0 -7.7586 0.9032 2.1549 F 0 0 0 0 0 0 2.0983 4.1410 0.2750 O 0 0 0 0 0 0 2.0649 5.5570 0.2379 C 0 0 0 0 0 0 3.5217 6.0379 0.2417 C 0 0 0 0 0 0 3.6481 7.5712 0.1824 C 0 0 0 0 0 0 5.8258 7.8890 1.3489 C 0 0 0 0 0 0 7.3056 8.2659 1.1566 C 0 0 0 0 0 0 7.4483 9.6834 0.5871 C 0 0 0 0 0 0 6.6275 9.8197 -0.7018 C 0 0 0 0 0 0 5.1612 9.4130 -0.4715 C 0 0 0 0 0 0 -0.0965 0.1866 -0.0264 H 0 0 0 0 0 0 1.9547 1.5655 0.1270 H 0 0 0 0 0 0 -0.4914 5.1337 0.2534 H 0 0 0 0 0 0 -2.5047 3.7541 0.0929 H 0 0 0 0 0 0 -3.6722 2.9154 1.9482 H 0 0 0 0 0 0 -5.9979 2.7236 2.8354 H 0 0 0 0 0 0 -6.7060 -0.7465 0.3592 H 0 0 0 0 0 0 1.5550 5.9016 -0.6637 H 0 0 0 0 0 0 1.5335 5.9472 1.1077 H 0 0 0 0 0 0 4.0020 5.6409 1.1361 H 0 0 0 0 0 0 4.0345 5.5881 -0.6100 H 0 0 0 0 0 0 3.0926 7.9161 -0.6920 H 0 0 0 0 0 0 3.1670 8.0302 1.0485 H 0 0 0 0 0 0 5.3800 8.5196 2.1209 H 0 0 0 0 0 0 5.7752 6.8645 1.7182 H 0 0 0 0 0 0 7.7929 7.5499 0.4921 H 0 0 0 0 0 0 7.8338 8.1977 2.1097 H 0 0 0 0 0 0 8.4988 9.9080 0.3917 H 0 0 0 0 0 0 7.1123 10.4166 1.3229 H 0 0 0 0 0 0 7.0699 9.2055 -1.4883 H 0 0 0 0 0 0 6.6763 10.8492 -1.0619 H 0 0 0 0 0 0 4.6234 9.4814 -1.4191 H 0 0 0 0 0 0 4.6820 10.1175 0.2116 H 0 0 0 0 0 0 5.0604 8.0316 0.0771 N 0 3 0 0 0 0 5.5105 7.4325 -0.6020 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01550585 > 66.3424 > 8.77997e-05 > 1 > ZINC01550585-214 $$$$ ZINC01550587 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.1443 1.2355 0.1926 C 0 0 0 0 0 0 1.0210 2.0252 0.2237 C 0 0 0 0 0 0 0.9415 3.4303 0.1657 C 0 0 0 0 0 0 -0.3359 4.0382 0.0822 C 0 0 0 0 0 0 -1.5013 3.2457 0.0541 C 0 0 0 0 0 0 -1.4168 1.8381 0.1106 C 0 0 0 0 0 0 -2.6219 1.0012 0.0730 C 0 0 0 0 0 0 -3.8617 1.2275 0.7184 C 0 0 0 0 0 0 -4.3157 2.2509 1.5829 C 0 0 0 0 0 0 -5.6408 2.1868 2.0752 C 0 0 0 0 0 0 -6.4986 1.1189 1.7179 C 0 0 0 0 0 0 -6.0423 0.0931 0.8650 C 0 0 0 0 0 0 -4.7261 0.1776 0.3903 C 0 0 0 0 0 0 -3.9909 -0.6586 -0.4362 O 0 0 0 0 0 0 -2.6805 -0.1347 -0.6173 N 0 0 0 0 0 0 -7.7616 1.0817 2.2021 F 0 0 0 0 0 0 2.1329 4.1217 0.1926 O 0 0 0 0 0 0 2.1029 5.5282 0.0237 C 0 0 0 0 0 0 3.5603 6.0059 0.0016 C 0 0 0 0 0 0 3.6923 7.5267 -0.1908 C 0 0 0 0 0 0 5.9497 7.4897 -1.2776 C 0 0 0 0 0 0 7.0665 8.5198 -1.4224 C 0 0 0 0 0 0 6.3614 9.8351 -1.1065 C 0 0 0 0 0 0 5.2729 9.4577 -0.0921 C 0 0 0 0 0 0 -0.0650 0.1577 0.2290 H 0 0 0 0 0 0 1.9862 1.5439 0.2860 H 0 0 0 0 0 0 -0.4540 5.1093 0.0337 H 0 0 0 0 0 0 -2.4672 3.7219 -0.0297 H 0 0 0 0 0 0 -3.6681 3.0633 1.8756 H 0 0 0 0 0 0 -6.0089 2.9576 2.7371 H 0 0 0 0 0 0 -6.6821 -0.7313 0.5891 H 0 0 0 0 0 0 1.6066 5.7891 -0.9129 H 0 0 0 0 0 0 1.5603 5.9973 0.8463 H 0 0 0 0 0 0 4.0390 5.7025 0.9341 H 0 0 0 0 0 0 4.0779 5.4744 -0.7982 H 0 0 0 0 0 0 3.2218 7.8324 -1.1276 H 0 0 0 0 0 0 3.1452 8.0291 0.6094 H 0 0 0 0 0 0 6.3351 6.4859 -1.0900 H 0 0 0 0 0 0 5.3682 7.4551 -2.2015 H 0 0 0 0 0 0 7.5256 8.5121 -2.4128 H 0 0 0 0 0 0 7.8550 8.3306 -0.6914 H 0 0 0 0 0 0 5.9007 10.2312 -2.0138 H 0 0 0 0 0 0 7.0445 10.5991 -0.7304 H 0 0 0 0 0 0 4.3474 9.9944 -0.3112 H 0 0 0 0 0 0 5.5746 9.7335 0.9199 H 0 0 0 0 0 0 5.1069 7.9823 -0.1618 N 0 3 0 0 0 0 5.5221 7.6224 0.6879 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01550587 > 75.2956 > 0.000104013 > 1 > ZINC01550587-215 $$$$ ZINC01551344 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.2198 0.0167 -1.0766 C 0 0 0 0 0 0 3.6199 2.0087 -1.3339 C 0 0 0 0 0 0 4.0335 2.0586 -2.8163 C 0 0 0 0 0 0 5.4662 2.5810 -3.0018 C 0 0 0 0 0 0 5.9013 2.6330 -4.4743 C 0 0 0 0 0 0 7.3249 3.1324 -4.6154 C 0 0 0 0 0 0 7.5800 4.4976 -4.8651 C 0 0 0 0 0 0 8.9052 4.9601 -4.9872 C 0 0 0 0 0 0 9.9800 4.0585 -4.8572 C 0 0 0 0 0 0 9.7284 2.6970 -4.6077 C 0 0 0 0 0 0 8.4044 2.2332 -4.4878 C 0 0 0 0 0 0 11.2672 4.4910 -4.9702 O 0 0 0 0 0 0 1.4643 2.2023 -0.0778 C 0 0 0 0 0 0 1.1371 3.6704 -0.4578 C 0 0 0 0 0 0 0.1044 3.7667 -1.5960 C 0 0 0 0 0 0 -1.2021 3.0340 -1.2360 C 0 0 0 0 0 0 -0.9254 1.5797 -0.8100 C 0 0 0 0 0 0 0.1312 1.5091 0.3105 C 0 0 0 0 0 0 -2.2233 3.1118 -2.3610 C 0 0 0 0 0 0 -1.9603 2.5316 -3.6230 C 0 0 0 0 0 0 -2.9147 2.6118 -4.6556 C 0 0 0 0 0 0 -4.1379 3.2719 -4.4352 C 0 0 0 0 0 0 -4.4065 3.8519 -3.1814 C 0 0 0 0 0 0 -3.4531 3.7723 -2.1482 C 0 0 0 0 0 0 1.2241 -0.4004 -1.2269 H 0 0 0 0 0 0 2.8517 -0.4300 -1.8454 H 0 0 0 0 0 0 2.5906 -0.3226 -0.1078 H 0 0 0 0 0 0 3.7411 3.0070 -0.9157 H 0 0 0 0 0 0 4.3150 1.3864 -0.7660 H 0 0 0 0 0 0 3.9613 1.0681 -3.2676 H 0 0 0 0 0 0 3.3485 2.7026 -3.3707 H 0 0 0 0 0 0 5.5565 3.5800 -2.5713 H 0 0 0 0 0 0 6.1627 1.9476 -2.4495 H 0 0 0 0 0 0 5.8315 1.6438 -4.9296 H 0 0 0 0 0 0 5.2367 3.2813 -5.0476 H 0 0 0 0 0 0 6.7643 5.1984 -4.9669 H 0 0 0 0 0 0 9.0859 6.0074 -5.1803 H 0 0 0 0 0 0 10.5552 2.0078 -4.5113 H 0 0 0 0 0 0 8.2280 1.1845 -4.2991 H 0 0 0 0 0 0 11.3530 5.4066 -5.1866 H 0 0 0 0 0 0 2.0978 2.2061 0.8122 H 0 0 0 0 0 0 2.0210 4.2506 -0.7185 H 0 0 0 0 0 0 0.7276 4.1756 0.4195 H 0 0 0 0 0 0 -0.1191 4.8165 -1.7962 H 0 0 0 0 0 0 0.5239 3.3718 -2.5211 H 0 0 0 0 0 0 -1.6337 3.5469 -0.3737 H 0 0 0 0 0 0 -1.8555 1.1253 -0.4628 H 0 0 0 0 0 0 -0.6104 0.9883 -1.6688 H 0 0 0 0 0 0 -0.2764 2.0146 1.1885 H 0 0 0 0 0 0 0.2767 0.4805 0.6410 H 0 0 0 0 0 0 -1.0300 2.0204 -3.8145 H 0 0 0 0 0 0 -2.7129 2.1675 -5.6200 H 0 0 0 0 0 0 -4.8713 3.3339 -5.2270 H 0 0 0 0 0 0 -5.3463 4.3586 -3.0129 H 0 0 0 0 0 0 -3.6791 4.2243 -1.1929 H 0 0 0 0 0 0 2.2270 1.5032 -1.1649 N 0 3 2 0 0 0 1.7313 1.7381 -2.0139 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 56 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01551344 > 56_R_13_2_1_57 > 51.8601 > 9.82702e-05 > 1 > 56_R_13_2_1_57 > 56_R_13_2_1_57 > ZINC01551344-216 $$$$ ZINC01552107 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -4.1854 2.8095 9.9041 C 0 0 0 0 0 0 -4.6778 1.7641 9.1008 C 0 0 0 0 0 0 -4.0519 1.4589 7.8765 C 0 0 0 0 0 0 -2.9244 2.1983 7.4492 C 0 0 0 0 0 0 -2.4363 3.2471 8.2605 C 0 0 0 0 0 0 -3.0651 3.5504 9.4837 C 0 0 0 0 0 0 -2.2608 1.9009 6.1634 C 0 0 0 0 0 0 -2.9717 1.4824 5.0965 C 0 0 0 0 0 0 -2.3730 1.1077 3.7495 C 0 0 0 0 0 0 -0.1799 1.2019 4.8637 C 0 0 0 0 0 0 -0.7436 1.9771 6.0665 C 0 0 0 0 0 0 -0.2805 0.9906 2.4055 C 0 0 0 0 0 0 -0.8347 1.6058 1.1061 C 0 0 0 0 0 0 -0.0721 1.1171 -0.1339 C 0 0 0 0 0 0 -0.6326 1.6897 -1.4443 C 0 0 0 0 0 0 0.0839 1.1393 -2.6381 C 0 0 0 0 0 0 1.0140 1.7938 -3.4061 C 0 0 0 0 0 0 1.4486 0.9462 -4.4122 N 0 0 0 0 0 0 2.1292 1.2090 -5.1117 H 0 0 0 0 0 0 0.8165 -0.2774 -4.3330 C 0 0 0 0 0 0 -0.0665 -0.1753 -3.2062 C 0 0 0 0 0 0 -0.8620 -1.3058 -2.8831 C 0 0 0 0 0 0 -0.7480 -2.4644 -3.6681 C 0 0 0 0 0 0 0.1108 -2.5347 -4.7448 C 0 0 0 0 0 0 0.9168 -1.4491 -5.1111 C 0 0 0 0 0 0 0.0202 -3.7580 -5.3215 O 0 0 0 0 0 0 -0.9397 -4.4634 -4.5770 C 0 0 0 0 0 0 -1.4053 -3.6429 -3.5340 O 0 0 0 0 0 0 -4.6669 3.0428 10.8438 H 0 0 0 0 0 0 -5.5364 1.1945 9.4282 H 0 0 0 0 0 0 -4.4434 0.6431 7.2872 H 0 0 0 0 0 0 -1.5831 3.8353 7.9574 H 0 0 0 0 0 0 -2.6902 4.3539 10.1021 H 0 0 0 0 0 0 -4.0479 1.3912 5.1670 H 0 0 0 0 0 0 -2.9664 1.5905 2.9722 H 0 0 0 0 0 0 -2.4790 0.0294 3.6169 H 0 0 0 0 0 0 -0.2244 0.1276 5.0559 H 0 0 0 0 0 0 0.8752 1.4541 4.7425 H 0 0 0 0 0 0 -0.3156 1.5546 6.9779 H 0 0 0 0 0 0 -0.4412 3.0250 6.0390 H 0 0 0 0 0 0 -0.3618 -0.0980 2.3759 H 0 0 0 0 0 0 0.7870 1.2144 2.4555 H 0 0 0 0 0 0 -0.7781 2.6948 1.1511 H 0 0 0 0 0 0 -1.8878 1.3520 0.9802 H 0 0 0 0 0 0 -0.1118 0.0272 -0.1772 H 0 0 0 0 0 0 0.9842 1.3801 -0.0534 H 0 0 0 0 0 0 -1.6958 1.4591 -1.5255 H 0 0 0 0 0 0 -0.5628 2.7783 -1.4350 H 0 0 0 0 0 0 1.4025 2.8002 -3.3201 H 0 0 0 0 0 0 -1.5480 -1.2802 -2.0533 H 0 0 0 0 0 0 1.5814 -1.5197 -5.9578 H 0 0 0 0 0 0 -0.4902 -5.3668 -4.1632 H 0 0 0 0 0 0 -1.7721 -4.7401 -5.2255 H 0 0 0 0 0 0 -0.9441 1.5147 3.6294 N 0 3 1 0 0 0 -0.9353 2.5230 3.5550 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 54 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01552107 > 54_R_9_10_12_55 > 46.4259 > 9.34275e-05 > 1 > 54_R_9_10_12_55 > 54_R_9_10_12_55 > ZINC01552107-217 $$$$ ZINC01552785 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.8160 5.0024 0.0350 C 0 0 0 0 0 0 5.1923 4.7323 -1.1983 C 0 0 0 0 0 0 3.8518 4.3012 -1.2311 C 0 0 0 0 0 0 3.1299 4.1402 -0.0297 C 0 0 0 0 0 0 3.7584 4.4092 1.2044 C 0 0 0 0 0 0 5.0990 4.8402 1.2361 C 0 0 0 0 0 0 1.6887 3.6718 -0.0645 C 0 0 0 0 0 0 1.5810 2.1417 0.0028 C 0 0 0 0 0 0 0.1270 1.6469 -0.0285 C 0 0 0 0 0 0 0.0267 0.1155 0.0365 C 0 0 0 0 0 0 -1.4212 -0.3877 0.0064 C 0 0 0 0 0 0 -1.4037 -1.8080 0.0665 O 0 0 0 0 0 0 -2.6042 -2.4841 0.0300 C 0 0 0 0 0 0 -2.6058 -3.8987 0.0288 C 0 0 0 0 0 0 -3.7528 -4.6151 -0.0050 N 0 0 0 0 0 0 -4.9030 -3.9064 -0.0402 C 0 0 0 0 0 0 -4.9148 -2.4918 -0.0358 C 0 0 0 0 0 0 -3.7632 -1.7721 0.0009 N 0 0 0 0 0 0 -6.1233 -1.8217 -0.0664 O 0 0 0 0 0 0 -6.1419 -0.3979 -0.0420 C 0 0 0 0 0 0 -5.9433 0.1243 1.3961 C 0 0 0 0 0 0 -6.1396 1.6487 1.4662 C 0 0 0 0 0 0 -7.6915 1.5716 -0.4570 C 0 0 0 0 0 0 -7.5200 0.0455 -0.5595 C 0 0 0 0 0 0 6.8447 5.3323 0.0597 H 0 0 0 0 0 0 5.7437 4.8548 -2.1194 H 0 0 0 0 0 0 3.3830 4.0931 -2.1820 H 0 0 0 0 0 0 3.2177 4.2843 2.1312 H 0 0 0 0 0 0 5.5790 5.0455 2.1821 H 0 0 0 0 0 0 1.2173 4.0437 -0.9752 H 0 0 0 0 0 0 1.1490 4.1256 0.7676 H 0 0 0 0 0 0 2.0696 1.7866 0.9116 H 0 0 0 0 0 0 2.1344 1.7060 -0.8306 H 0 0 0 0 0 0 -0.3563 2.0038 -0.9390 H 0 0 0 0 0 0 -0.4212 2.0831 0.8074 H 0 0 0 0 0 0 0.5752 -0.3224 -0.7988 H 0 0 0 0 0 0 0.5132 -0.2455 0.9437 H 0 0 0 0 0 0 -1.9742 0.0194 0.8545 H 0 0 0 0 0 0 -1.9117 -0.0553 -0.9103 H 0 0 0 0 0 0 -1.6804 -4.4555 0.0546 H 0 0 0 0 0 0 -5.8236 -4.4707 -0.0690 H 0 0 0 0 0 0 -5.3844 0.0183 -0.7097 H 0 0 0 0 0 0 -6.6410 -0.3768 2.0691 H 0 0 0 0 0 0 -4.9459 -0.1302 1.7584 H 0 0 0 0 0 0 -5.3555 2.1514 0.8963 H 0 0 0 0 0 0 -6.0461 1.9917 2.4980 H 0 0 0 0 0 0 -6.9895 2.0721 -1.1269 H 0 0 0 0 0 0 -8.6931 1.8593 -0.7811 H 0 0 0 0 0 0 -7.6410 -0.2736 -1.5965 H 0 0 0 0 0 0 -8.3069 -0.4601 0.0033 H 0 0 0 0 0 0 -7.4673 2.0379 0.9328 N 0 3 0 0 0 0 -7.5531 3.0460 0.9615 H 0 0 0 0 0 0 -8.1849 1.6451 1.5277 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 51 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC01552785 > 61.567 > 5.32251e-05 > 1 > ZINC01552785-218 $$$$ ZINC01553371 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.9581 2.0815 1.3110 C 0 0 0 0 0 0 -1.2821 0.8545 1.0669 O 0 0 0 0 0 0 0.0645 0.8984 0.7532 C 0 0 0 0 0 0 0.7818 2.1127 0.5975 C 0 0 0 0 0 0 2.1418 2.1059 0.2367 C 0 0 0 0 0 0 2.8063 0.8871 0.0215 C 0 0 0 0 0 0 2.1102 -0.3247 0.1740 C 0 0 0 0 0 0 0.7485 -0.3316 0.5474 C 0 0 0 0 0 0 0.1199 -1.5242 0.6881 N 0 0 0 0 0 0 -0.6836 -1.8565 1.8622 C 0 0 0 0 0 0 -2.1242 -2.2154 1.4619 C 0 0 0 0 0 0 -1.3378 -2.8642 -0.7825 C 0 0 0 0 0 0 0.1061 -2.5085 -0.3894 C 0 0 0 0 0 0 -3.6116 -3.7153 0.0281 C 0 0 0 0 0 0 -3.4860 -4.8238 -0.8054 O 0 0 0 0 0 0 -3.2408 -6.0581 -0.1429 C 0 0 0 0 0 0 -3.2304 -7.1881 -1.1808 C 0 0 0 0 0 0 -2.8849 -8.4538 -0.5661 N 0 0 0 0 0 0 -1.7179 -9.1219 -0.6674 C 0 0 0 0 0 0 -1.6023 -10.2532 0.0174 N 0 0 0 0 0 0 -2.8515 -10.3592 0.5996 C 0 0 0 0 0 0 -3.6818 -9.2503 0.2499 C 0 0 0 0 0 0 -5.0017 -9.1369 0.7256 C 0 0 0 0 0 0 -5.5125 -10.1417 1.5719 C 0 0 0 0 0 0 -4.7054 -11.2409 1.9343 C 0 0 0 0 0 0 -3.3834 -11.3480 1.4515 C 0 0 0 0 0 0 -1.5123 2.6253 2.1452 H 0 0 0 0 0 0 -1.9633 2.7183 0.4252 H 0 0 0 0 0 0 -2.9961 1.8761 1.5720 H 0 0 0 0 0 0 0.3125 3.0737 0.7414 H 0 0 0 0 0 0 2.6754 3.0392 0.1214 H 0 0 0 0 0 0 3.8513 0.8822 -0.2554 H 0 0 0 0 0 0 2.6410 -1.2523 0.0186 H 0 0 0 0 0 0 -0.2119 -2.6953 2.3769 H 0 0 0 0 0 0 -0.6833 -1.0342 2.5807 H 0 0 0 0 0 0 -2.6449 -1.3289 1.0965 H 0 0 0 0 0 0 -2.6721 -2.5634 2.3385 H 0 0 0 0 0 0 -1.8107 -2.0072 -1.2654 H 0 0 0 0 0 0 -1.3281 -3.6719 -1.5159 H 0 0 0 0 0 0 0.6357 -2.1266 -1.2650 H 0 0 0 0 0 0 0.6498 -3.3976 -0.0656 H 0 0 0 0 0 0 -4.2063 -3.9470 0.9152 H 0 0 0 0 0 0 -4.1102 -2.9135 -0.5210 H 0 0 0 0 0 0 -2.2847 -6.0250 0.3814 H 0 0 0 0 0 0 -4.0165 -6.2493 0.6011 H 0 0 0 0 0 0 -4.2087 -7.2860 -1.6542 H 0 0 0 0 0 0 -2.5144 -6.9744 -1.9757 H 0 0 0 0 0 0 -0.8945 -8.7516 -1.2623 H 0 0 0 0 0 0 -5.6232 -8.3041 0.4372 H 0 0 0 0 0 0 -6.5283 -10.0799 1.9415 H 0 0 0 0 0 0 -5.1041 -12.0118 2.5808 H 0 0 0 0 0 0 -2.7670 -12.1920 1.7228 H 0 0 0 0 0 0 -2.1319 -3.2595 0.4087 N 0 3 0 0 0 0 -1.6397 -4.0425 0.8102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 53 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01553371 > 55.532 > 8.79934e-05 > 1 > ZINC01553371-219 $$$$ ZINC01553719 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.7214 -4.7474 0.0260 C 0 0 0 0 0 0 5.1639 -2.8179 -0.0193 C 0 0 0 0 0 0 3.6846 -2.4009 -0.0636 C 0 0 0 0 0 0 3.5141 -0.8740 -0.0641 C 0 0 0 0 0 0 2.0470 -0.4291 -0.1038 C 0 0 0 0 0 0 2.0352 0.9881 -0.0931 O 0 0 0 0 0 0 0.8177 1.6343 -0.0945 C 0 0 0 0 0 0 -0.4354 0.9758 -0.1463 C 0 0 0 0 0 0 -1.6284 1.7222 -0.1449 C 0 0 0 0 0 0 -1.5866 3.1271 -0.0888 C 0 0 0 0 0 0 -0.3459 3.8034 -0.0258 C 0 0 0 0 0 0 0.8455 3.0425 -0.0408 C 0 0 0 0 0 0 -0.2684 5.2272 0.0076 N 0 0 0 0 0 0 -1.1145 6.0275 0.7113 C 0 0 0 0 0 0 -2.0550 5.6777 1.4229 O 0 0 0 0 0 0 -0.7412 7.4594 0.5268 C 0 0 0 0 0 0 -1.3733 8.5842 1.0745 C 0 0 0 0 0 0 -0.8181 9.8420 0.7472 C 0 0 0 0 0 0 0.3187 9.9006 -0.0939 C 0 0 0 0 0 0 0.9222 8.8081 -0.6157 N 0 0 0 0 0 0 0.3618 7.6338 -0.2817 C 0 0 0 0 0 0 0.9733 6.1088 -0.8383 S 0 0 0 0 0 0 6.7664 -5.8376 0.0263 H 0 0 0 0 0 0 7.2786 -4.3894 -0.8415 H 0 0 0 0 0 0 7.2247 -4.3913 0.9267 H 0 0 0 0 0 0 5.6908 -2.4006 -0.8800 H 0 0 0 0 0 0 5.6376 -2.4028 0.8728 H 0 0 0 0 0 0 3.1517 -2.8145 0.7946 H 0 0 0 0 0 0 3.2050 -2.8094 -0.9551 H 0 0 0 0 0 0 4.0333 -0.4413 -0.9209 H 0 0 0 0 0 0 3.9835 -0.4473 0.8239 H 0 0 0 0 0 0 1.5121 -0.8192 0.7640 H 0 0 0 0 0 0 1.5632 -0.8050 -1.0069 H 0 0 0 0 0 0 -0.5134 -0.0992 -0.1901 H 0 0 0 0 0 0 -2.5831 1.2181 -0.1877 H 0 0 0 0 0 0 -2.5170 3.6777 -0.0963 H 0 0 0 0 0 0 1.8043 3.5373 0.0015 H 0 0 0 0 0 0 -2.2399 8.4912 1.7136 H 0 0 0 0 0 0 -1.2552 10.7516 1.1339 H 0 0 0 0 0 0 0.7546 10.8543 -0.3527 H 0 0 0 0 0 0 5.3156 -4.2894 -0.0163 N 0 3 0 0 0 0 4.8318 -4.6646 0.7888 H 0 0 0 0 0 0 4.8816 -4.6630 -0.8501 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 M CHG 1 41 1 M END > ZINC01553719 > 18.2027 > 9.3035e-05 > 1 > ZINC01553719-220 $$$$ ZINC01554008 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 14.7467 0.7891 -2.1633 C 0 0 0 0 0 0 14.0537 -0.4233 -2.3049 C 0 0 0 0 0 0 12.6466 -0.4405 -2.2816 C 0 0 0 0 0 0 11.8954 0.7531 -2.1126 C 0 0 0 0 0 0 12.6165 1.9736 -1.9756 C 0 0 0 0 0 0 14.0267 1.9838 -2.0015 C 0 0 0 0 0 0 11.9050 3.3030 -1.8090 C 0 0 0 0 0 0 10.4476 3.1182 -1.3981 C 0 0 0 0 0 0 9.7940 2.0148 -2.2392 C 0 0 1 0 0 0 9.8945 2.2955 -3.2900 H 0 0 0 0 0 0 10.5251 0.7401 -2.0897 N 0 0 0 0 0 0 9.7982 -0.5392 -2.1819 C 0 0 0 0 0 0 8.2987 -0.4775 -1.8626 C 0 0 0 0 0 0 8.2880 1.9404 -1.9192 C 0 0 0 0 0 0 6.2076 0.7064 -2.5350 C 0 0 0 0 0 0 5.5258 0.7361 -1.1503 C 0 0 0 0 0 0 3.9942 0.7259 -1.2568 C 0 0 0 0 0 0 3.3116 0.7559 0.1233 C 0 0 0 0 0 0 1.8503 0.7479 0.0089 N 0 0 0 0 0 0 1.0948 1.8711 -0.0778 C 0 0 0 0 0 0 1.4834 3.0383 -0.1052 O 0 0 0 0 0 0 -0.3161 1.4226 -0.1661 C 0 0 0 0 0 0 -1.5029 2.1668 -0.2700 C 0 0 0 0 0 0 -2.7130 1.4343 -0.3392 C 0 0 0 0 0 0 -2.7081 0.0137 -0.3048 C 0 0 0 0 0 0 -1.4929 -0.7061 -0.2004 C 0 0 0 0 0 0 -0.3114 0.0504 -0.1328 C 0 0 0 0 0 0 1.1027 -0.3834 -0.0232 C 0 0 0 0 0 0 1.4994 -1.5478 0.0059 O 0 0 0 0 0 0 15.8278 0.8036 -2.1816 H 0 0 0 0 0 0 14.6045 -1.3441 -2.4340 H 0 0 0 0 0 0 12.1788 -1.4035 -2.4063 H 0 0 0 0 0 0 14.5664 2.9144 -1.8976 H 0 0 0 0 0 0 11.9608 3.8327 -2.7607 H 0 0 0 0 0 0 12.4277 3.9163 -1.0737 H 0 0 0 0 0 0 9.9162 4.0662 -1.4935 H 0 0 0 0 0 0 10.4083 2.8426 -0.3426 H 0 0 0 0 0 0 10.2443 -1.2663 -1.5006 H 0 0 0 0 0 0 9.9394 -0.9327 -3.1905 H 0 0 0 0 0 0 8.1577 -0.4465 -0.7805 H 0 0 0 0 0 0 7.8146 -1.3898 -2.2156 H 0 0 0 0 0 0 7.7888 2.8259 -2.3169 H 0 0 0 0 0 0 8.1353 1.9551 -0.8382 H 0 0 0 0 0 0 5.8804 -0.1789 -3.0837 H 0 0 0 0 0 0 5.8718 1.5611 -3.1254 H 0 0 0 0 0 0 5.8265 1.6259 -0.5955 H 0 0 0 0 0 0 5.8358 -0.1227 -0.5536 H 0 0 0 0 0 0 3.6705 -0.1639 -1.8006 H 0 0 0 0 0 0 3.6619 1.5851 -1.8429 H 0 0 0 0 0 0 3.6254 1.6412 0.6804 H 0 0 0 0 0 0 3.6319 -0.0999 0.7214 H 0 0 0 0 0 0 -1.4891 3.2478 -0.2939 H 0 0 0 0 0 0 -3.6533 1.9622 -0.4179 H 0 0 0 0 0 0 -3.6446 -0.5239 -0.3578 H 0 0 0 0 0 0 -1.4715 -1.7869 -0.1720 H 0 0 0 0 0 0 7.6942 0.7146 -2.4867 N 0 3 2 0 0 0 8.0159 0.6943 -3.4448 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 56 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01554008 > 9_R_11_14_8_10 > 56_R_14_13_15_57 > 79.4795 > 4.84351e-05 > 1 > 9_R_11_14_8_10 > 56_R_14_13_15_57 > 9_R_11_14_8_10 > 56_R_14_13_15_57 > ZINC01554008-221 $$$$ ZINC01554834 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -13.7543 6.1980 -1.7430 C 0 0 0 0 0 0 -13.0413 5.2886 -0.9438 C 0 0 0 0 0 0 -11.7495 4.8814 -1.3275 C 0 0 0 0 0 0 -11.1417 5.3824 -2.5040 C 0 0 0 0 0 0 -11.8768 6.2882 -3.3050 C 0 0 0 0 0 0 -13.1727 6.6969 -2.9216 C 0 0 0 0 0 0 -11.2512 6.8867 -4.5343 C 0 0 0 0 0 0 -10.0595 7.7248 -4.0875 C 0 0 0 0 0 0 -8.7995 6.9396 -3.7022 C 0 0 0 0 0 0 -7.7498 7.5879 -3.7399 O 0 0 0 0 0 0 -8.7726 5.6075 -3.3988 N 0 0 0 0 0 0 -9.7883 4.8332 -2.9007 C 0 0 0 0 0 0 -9.5946 3.6385 -2.6512 O 0 0 0 0 0 0 -7.4537 4.9383 -3.5651 C 0 0 0 0 0 0 -6.6264 4.9457 -2.2620 C 0 0 0 0 0 0 -5.2615 4.2664 -2.4337 C 0 0 0 0 0 0 -4.4383 4.2882 -1.1327 C 0 0 0 0 0 0 -2.1495 4.1491 -0.2175 C 0 0 0 0 0 0 -0.7206 3.5897 -0.4000 C 0 0 0 0 0 0 -0.6946 2.1381 -0.6166 N 0 0 0 0 0 0 -1.6352 1.6767 -1.6445 C 0 0 0 0 0 0 -3.0627 2.2390 -1.4579 C 0 0 0 0 0 0 0.3059 1.3468 -0.1384 C 0 0 0 0 0 0 0.1546 -0.0437 0.0874 C 0 0 0 0 0 0 1.2395 -0.8000 0.5831 C 0 0 0 0 0 0 2.4636 -0.1576 0.8446 C 0 0 0 0 0 0 2.5761 1.2232 0.6073 C 0 0 0 0 0 0 -14.7480 6.5108 -1.4541 H 0 0 0 0 0 0 -13.4913 4.8947 -0.0434 H 0 0 0 0 0 0 -11.2273 4.1608 -0.7137 H 0 0 0 0 0 0 -13.7303 7.4008 -3.5240 H 0 0 0 0 0 0 -11.9730 7.5197 -5.0529 H 0 0 0 0 0 0 -10.9641 6.1080 -5.2431 H 0 0 0 0 0 0 -10.3359 8.3903 -3.2683 H 0 0 0 0 0 0 -9.7779 8.3765 -4.9157 H 0 0 0 0 0 0 -6.8787 5.4044 -4.3689 H 0 0 0 0 0 0 -7.5779 3.9142 -3.9239 H 0 0 0 0 0 0 -7.1881 4.4441 -1.4718 H 0 0 0 0 0 0 -6.4854 5.9764 -1.9307 H 0 0 0 0 0 0 -4.7175 4.7742 -3.2322 H 0 0 0 0 0 0 -5.4340 3.2442 -2.7719 H 0 0 0 0 0 0 -4.9714 3.7655 -0.3353 H 0 0 0 0 0 0 -4.3570 5.3285 -0.8094 H 0 0 0 0 0 0 -2.5494 3.8194 0.7442 H 0 0 0 0 0 0 -2.1054 5.2395 -0.1732 H 0 0 0 0 0 0 -0.1369 3.8496 0.4855 H 0 0 0 0 0 0 -0.2290 4.0760 -1.2447 H 0 0 0 0 0 0 -1.2435 1.9833 -2.6164 H 0 0 0 0 0 0 -1.6839 0.5886 -1.6859 H 0 0 0 0 0 0 -3.5234 1.7816 -0.5794 H 0 0 0 0 0 0 -3.6708 1.9395 -2.3126 H 0 0 0 0 0 0 -0.7776 -0.5614 -0.0864 H 0 0 0 0 0 0 1.1371 -1.8622 0.7652 H 0 0 0 0 0 0 3.3102 -0.7204 1.2239 H 0 0 0 0 0 0 3.4889 1.7851 0.7801 H 0 0 0 0 0 0 -3.0715 3.7205 -1.3037 N 0 3 0 0 0 0 -2.7226 4.1256 -2.1638 H 0 0 0 0 0 0 1.5081 1.9103 0.1341 N 0 3 0 0 0 0 1.6592 2.9065 -0.0346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 58 2 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC01554834 > 142.059 > 8.61291e-05 > 1 > ZINC01554834-222 $$$$ ZINC01555483 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.6045 -3.8167 5.3149 C 0 0 0 0 0 0 6.8859 -2.7899 4.2087 C 0 0 0 0 0 0 5.7411 -1.7688 4.0795 C 0 0 0 0 0 0 6.0113 -0.7619 2.9482 C 0 0 0 0 0 0 7.3660 -2.4410 1.7344 C 0 0 0 0 0 0 7.1280 -3.4729 2.8505 C 0 0 0 0 0 0 6.1677 -0.6802 0.3818 C 0 0 1 0 0 0 6.2337 -1.4199 -0.4158 H 0 0 0 0 0 0 4.8358 0.0955 0.1869 C 0 0 0 0 0 0 3.6172 -0.8265 0.1100 C 0 0 0 0 0 0 3.7520 -1.9842 0.5136 O 0 0 0 0 0 0 2.3441 -0.2756 -0.4249 C 0 0 0 0 0 0 1.2480 -1.1480 -0.6188 C 0 0 0 0 0 0 0.0244 -0.6614 -1.1181 C 0 0 0 0 0 0 -0.1176 0.7041 -1.4251 C 0 0 0 0 0 0 0.9633 1.5832 -1.2300 C 0 0 0 0 0 0 2.1885 1.0991 -0.7306 C 0 0 0 0 0 0 7.3717 0.2790 0.2310 C 0 0 0 0 0 0 8.0220 0.6152 1.2181 O 0 0 0 0 0 0 7.6982 0.8036 -1.1295 C 0 0 0 0 0 0 7.0945 0.3034 -2.3123 C 0 0 0 0 0 0 7.4438 0.8296 -3.5715 C 0 0 0 0 0 0 8.4017 1.8544 -3.6693 C 0 0 0 0 0 0 9.0148 2.3528 -2.5064 C 0 0 0 0 0 0 8.6672 1.8290 -1.2465 C 0 0 0 0 0 0 5.7055 -4.3995 5.1094 H 0 0 0 0 0 0 7.4330 -4.5183 5.4243 H 0 0 0 0 0 0 6.4667 -3.3299 6.2816 H 0 0 0 0 0 0 7.7945 -2.2515 4.4875 H 0 0 0 0 0 0 5.6164 -1.2328 5.0226 H 0 0 0 0 0 0 4.7962 -2.2860 3.9008 H 0 0 0 0 0 0 6.8756 -0.1559 3.2211 H 0 0 0 0 0 0 5.1619 -0.0829 2.8831 H 0 0 0 0 0 0 7.4823 -2.9651 0.7841 H 0 0 0 0 0 0 8.3032 -1.9126 1.9200 H 0 0 0 0 0 0 7.9893 -4.1403 2.9204 H 0 0 0 0 0 0 6.2768 -4.1074 2.5953 H 0 0 0 0 0 0 4.8812 0.6566 -0.7468 H 0 0 0 0 0 0 4.6807 0.8333 0.9734 H 0 0 0 0 0 0 1.3346 -2.2013 -0.3883 H 0 0 0 0 0 0 -0.8081 -1.3355 -1.2659 H 0 0 0 0 0 0 -1.0576 1.0772 -1.8079 H 0 0 0 0 0 0 0.8471 2.6327 -1.4636 H 0 0 0 0 0 0 2.9882 1.8106 -0.5890 H 0 0 0 0 0 0 6.3594 -0.4859 -2.3009 H 0 0 0 0 0 0 6.9806 0.4469 -4.4708 H 0 0 0 0 0 0 8.6704 2.2565 -4.6367 H 0 0 0 0 0 0 9.7550 3.1377 -2.5820 H 0 0 0 0 0 0 9.1568 2.2297 -0.3685 H 0 0 0 0 0 0 6.2298 -1.4813 1.6576 N 0 3 0 0 0 0 5.4104 -2.0752 1.5688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 50 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 7 50 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01555483 > 7_S_50_18_9_8 > 41.7776 > 6.16434e-05 > 1 > 7_S_50_18_9_8 > 7_S_50_18_9_8 > ZINC01555483-223 $$$$ ZINC01558432 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.9112 2.5466 0.3742 C 0 0 0 0 0 0 -0.2336 1.6890 -0.1261 C 0 0 0 0 0 0 -1.3763 2.2044 -0.6082 C 0 0 0 0 0 0 -0.0582 0.2755 -0.0690 C 0 0 0 0 0 0 0.0860 -0.9342 0.0209 C 0 0 0 0 0 0 0.2399 -2.4020 0.1306 C 0 0 2 0 0 0 -1.1418 -3.0847 0.1340 C 0 0 0 0 0 0 -2.1473 -2.6693 1.0439 C 0 0 0 0 0 0 -3.4106 -3.2907 1.0593 C 0 0 0 0 0 0 -3.6885 -4.3430 0.1688 C 0 0 0 0 0 0 -2.7001 -4.7753 -0.7336 C 0 0 0 0 0 0 -1.4362 -4.1537 -0.7499 C 0 0 0 0 0 0 0.9886 -2.8049 1.4285 C 0 0 0 0 0 0 1.2117 -2.0267 2.3608 O 0 0 0 0 0 0 1.3737 -4.1037 1.4266 O 0 0 0 0 0 0 2.0729 -4.6429 2.5310 C 0 0 0 0 0 0 3.5848 -4.4134 2.3612 C 0 0 0 0 0 0 4.3784 -5.1207 3.4718 C 0 0 0 0 0 0 2.6091 -6.8267 3.6985 C 0 0 0 0 0 0 1.7818 -6.1490 2.5928 C 0 0 0 0 0 0 4.8928 -7.3008 4.5090 C 0 0 0 0 0 0 1.0245 -2.8346 -0.9704 O 0 0 0 0 0 0 1.7969 2.4019 -0.2456 H 0 0 0 0 0 0 0.6529 3.6059 0.3496 H 0 0 0 0 0 0 1.1656 2.2875 1.4028 H 0 0 0 0 0 0 -1.5285 3.2730 -0.6601 H 0 0 0 0 0 0 -2.1821 1.5751 -0.9604 H 0 0 0 0 0 0 -1.9566 -1.8629 1.7387 H 0 0 0 0 0 0 -4.1696 -2.9570 1.7529 H 0 0 0 0 0 0 -4.6598 -4.8173 0.1770 H 0 0 0 0 0 0 -2.9132 -5.5850 -1.4171 H 0 0 0 0 0 0 -0.6974 -4.5178 -1.4487 H 0 0 0 0 0 0 1.7296 -4.1841 3.4605 H 0 0 0 0 0 0 3.9069 -4.7696 1.3810 H 0 0 0 0 0 0 3.8011 -3.3434 2.3789 H 0 0 0 0 0 0 4.1509 -4.6624 4.4367 H 0 0 0 0 0 0 5.4465 -4.9748 3.3002 H 0 0 0 0 0 0 2.2897 -6.4595 4.6762 H 0 0 0 0 0 0 2.4132 -7.9005 3.6883 H 0 0 0 0 0 0 0.7169 -6.3089 2.7721 H 0 0 0 0 0 0 1.9970 -6.6089 1.6265 H 0 0 0 0 0 0 4.6959 -8.3737 4.4725 H 0 0 0 0 0 0 5.9563 -7.1575 4.3104 H 0 0 0 0 0 0 4.6901 -6.9553 5.5245 H 0 0 0 0 0 0 0.5915 -2.5271 -1.7520 H 0 0 0 0 0 0 4.0647 -6.5747 3.5163 N 0 3 0 0 0 0 4.3140 -6.9525 2.6108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 3 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 22 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 46 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 46 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01558432 > 6_S_22_13_7_5 > 53.5243 > 8.1415e-05 > 1 > 6_S_22_13_7_5 > 6_S_22_13_7_5 > ZINC01558432-224 $$$$ ZINC01561600 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 5.5147 7.7330 -1.3317 C 0 0 0 0 0 0 4.1323 7.4453 -0.7409 C 0 0 0 0 0 0 3.8747 6.0509 -0.8154 O 0 0 0 0 0 0 2.7189 5.5699 -0.3403 C 0 0 0 0 0 0 1.8165 6.2380 0.1626 O 0 0 0 0 0 0 2.6127 4.0478 -0.4788 C 0 0 1 0 0 0 3.0772 3.7689 -1.4229 H 0 0 0 0 0 0 3.4439 3.4317 0.5615 C 0 0 0 0 0 0 4.0829 2.9227 1.3768 N 0 0 0 0 0 0 1.1372 3.5425 -0.4191 C 0 0 1 0 0 0 0.6980 3.9586 0.4906 H 0 0 0 0 0 0 0.2644 4.0448 -1.5676 C 0 0 0 0 0 0 0.7525 4.1333 -2.8923 C 0 0 0 0 0 0 -0.0852 4.5768 -3.9342 C 0 0 0 0 0 0 -1.4280 4.9397 -3.6714 C 0 0 0 0 0 0 -1.9070 4.8520 -2.3512 C 0 0 0 0 0 0 -1.0736 4.4117 -1.3067 C 0 0 0 0 0 0 -2.3167 5.3784 -4.6258 O 0 0 0 0 0 0 -1.8495 5.5532 -5.9561 C 0 0 0 0 0 0 0.8385 1.4957 1.0203 C 0 0 0 0 0 0 0.3422 0.0403 0.9702 C 0 0 0 0 0 0 1.1312 -0.7676 0.0393 N 0 0 0 0 0 0 1.3140 -0.2031 -1.2981 C 0 0 0 0 0 0 1.8287 1.2427 -1.2324 C 0 0 0 0 0 0 1.5520 -2.0177 0.3573 C 0 0 0 0 0 0 0.7418 -2.8739 1.1394 C 0 0 0 0 0 0 1.1785 -4.1711 1.4710 C 0 0 0 0 0 0 2.4327 -4.6284 1.0277 C 0 0 0 0 0 0 3.2489 -3.7854 0.2517 C 0 0 0 0 0 0 2.8112 -2.4890 -0.0819 C 0 0 0 0 0 0 6.2959 7.2058 -0.7833 H 0 0 0 0 0 0 5.5703 7.4273 -2.3767 H 0 0 0 0 0 0 5.7401 8.7988 -1.2856 H 0 0 0 0 0 0 3.3666 7.9958 -1.2898 H 0 0 0 0 0 0 4.0925 7.7765 0.2982 H 0 0 0 0 0 0 1.7698 3.8738 -3.1445 H 0 0 0 0 0 0 0.3230 4.6349 -4.9327 H 0 0 0 0 0 0 -2.9293 5.1375 -2.1430 H 0 0 0 0 0 0 -1.4815 4.3758 -0.3058 H 0 0 0 0 0 0 -1.5211 4.6085 -6.3913 H 0 0 0 0 0 0 -2.6618 5.9349 -6.5749 H 0 0 0 0 0 0 -1.0341 6.2763 -6.0017 H 0 0 0 0 0 0 0.1473 2.0830 1.6271 H 0 0 0 0 0 0 1.8026 1.5231 1.5281 H 0 0 0 0 0 0 0.3904 -0.3783 1.9779 H 0 0 0 0 0 0 -0.7066 -0.0008 0.6703 H 0 0 0 0 0 0 1.9879 -0.8100 -1.9047 H 0 0 0 0 0 0 0.3532 -0.2374 -1.8153 H 0 0 0 0 0 0 2.8532 1.2398 -0.8571 H 0 0 0 0 0 0 1.8590 1.6523 -2.2419 H 0 0 0 0 0 0 -0.2325 -2.5594 1.4821 H 0 0 0 0 0 0 0.5490 -4.8190 2.0643 H 0 0 0 0 0 0 2.7684 -5.6241 1.2833 H 0 0 0 0 0 0 4.2151 -4.1342 -0.0842 H 0 0 0 0 0 0 3.4711 -1.8622 -0.6615 H 0 0 0 0 0 0 0.9530 2.0605 -0.3518 N 0 3 0 0 0 0 0.0272 1.9203 -0.7337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 3 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 56 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 56 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01561600 > 6_R_4_8_10_7 > 10_S_56_12_6_11 > 38.5327 > 7.1434e-05 > 1 > 6_R_4_8_10_7 > 10_S_56_12_6_11 > 6_R_4_8_10_7 > 10_S_56_12_6_11 > ZINC01561600-225 $$$$ ZINC01565842 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.7952 6.5069 -1.0172 C 0 0 0 0 0 0 -5.5471 5.1718 -1.1145 C 0 0 0 0 0 0 -4.8802 4.2126 -2.0016 N 0 0 0 0 0 0 -4.7164 4.5471 -3.2983 C 0 0 0 0 0 0 -5.7968 4.9688 -4.1033 C 0 0 0 0 0 0 -5.5926 5.2484 -5.4682 C 0 0 0 0 0 0 -4.3110 5.1048 -6.0332 C 0 0 0 0 0 0 -3.2307 4.6902 -5.2311 C 0 0 0 0 0 0 -3.4337 4.4144 -3.8624 C 0 0 0 0 0 0 -2.2673 4.0427 -2.9697 C 0 0 0 0 0 0 -2.3375 2.6586 -2.2531 C 0 0 2 0 0 0 -3.7229 2.1029 -1.8396 C 0 0 0 0 0 0 -4.8887 2.9044 -1.6775 C 0 0 0 0 0 0 -6.0885 2.3150 -1.2152 C 0 0 0 0 0 0 -6.1481 0.9460 -0.9060 C 0 0 0 0 0 0 -5.0052 0.1474 -1.0622 C 0 0 0 0 0 0 -3.8080 0.7229 -1.5221 C 0 0 0 0 0 0 -1.4442 2.7159 -0.9813 C 0 0 0 0 0 0 -2.0998 3.4109 0.2412 C 0 0 0 0 0 0 -1.8007 4.4560 2.4561 C 0 0 0 0 0 0 -0.7818 5.0070 3.4677 C 0 0 0 0 0 0 -0.6126 2.3096 1.9421 C 0 0 0 0 0 0 -1.6571 1.2861 2.4281 C 0 0 0 0 0 0 -1.7055 1.7118 -3.1913 C 0 0 0 0 0 0 -1.1947 0.9689 -3.9132 N 0 0 0 0 0 0 -4.7500 7.0109 -1.9836 H 0 0 0 0 0 0 -5.3014 7.1822 -0.3267 H 0 0 0 0 0 0 -3.7751 6.3709 -0.6625 H 0 0 0 0 0 0 -6.5684 5.3478 -1.4557 H 0 0 0 0 0 0 -5.6344 4.7503 -0.1119 H 0 0 0 0 0 0 -6.7908 5.0577 -3.6915 H 0 0 0 0 0 0 -6.4225 5.5625 -6.0848 H 0 0 0 0 0 0 -4.1574 5.3149 -7.0826 H 0 0 0 0 0 0 -2.2503 4.5943 -5.6753 H 0 0 0 0 0 0 -2.2269 4.8461 -2.2366 H 0 0 0 0 0 0 -1.3329 4.1329 -3.5263 H 0 0 0 0 0 0 -6.9893 2.9041 -1.1205 H 0 0 0 0 0 0 -7.0767 0.5066 -0.5696 H 0 0 0 0 0 0 -5.0518 -0.9104 -0.8411 H 0 0 0 0 0 0 -2.9491 0.0759 -1.6332 H 0 0 0 0 0 0 -0.4938 3.1900 -1.2314 H 0 0 0 0 0 0 -1.1994 1.6878 -0.7118 H 0 0 0 0 0 0 -2.9927 2.8732 0.5631 H 0 0 0 0 0 0 -2.4546 4.3935 -0.0693 H 0 0 0 0 0 0 -2.2711 5.3153 1.9740 H 0 0 0 0 0 0 -2.6057 3.9333 2.9750 H 0 0 0 0 0 0 -0.3726 4.2323 4.1165 H 0 0 0 0 0 0 0.0484 5.5163 2.9765 H 0 0 0 0 0 0 -1.2592 5.7363 4.1245 H 0 0 0 0 0 0 0.0114 1.8463 1.1772 H 0 0 0 0 0 0 0.0808 2.5247 2.7551 H 0 0 0 0 0 0 -2.2773 1.6741 3.2362 H 0 0 0 0 0 0 -2.3151 0.9465 1.6274 H 0 0 0 0 0 0 -1.1584 0.3968 2.8170 H 0 0 0 0 0 0 -1.1898 3.5832 1.4115 N 0 3 0 0 0 0 -0.4019 4.1139 1.0637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 55 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 55 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 3 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01565842 > 11_R_24_12_18_10 > 49.0577 > 6.49515e-05 > 1 > 11_R_24_12_18_10 > 11_R_24_12_18_10 > ZINC01565842-226 $$$$ ZINC01581645 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 5.4142 2.7965 3.3514 C 0 0 0 0 0 0 4.1568 2.5643 4.1742 C 0 0 0 0 0 0 3.6771 3.6216 4.9762 C 0 0 0 0 0 0 2.5391 3.4488 5.7836 C 0 0 0 0 0 0 1.8742 2.2113 5.8030 C 0 0 0 0 0 0 2.3410 1.1517 5.0042 C 0 0 0 0 0 0 3.4735 1.3205 4.1721 C 0 0 0 0 0 0 3.9391 0.1628 3.2979 C 0 0 0 0 0 0 2.8120 -0.5674 2.6633 N 0 0 0 0 0 0 2.0666 -0.0055 1.6045 C 0 0 0 0 0 0 0.9711 -0.6456 1.1180 C 0 0 0 0 0 0 0.1014 -0.0487 0.0034 C 0 0 0 0 0 0 1.7993 1.7167 -0.2856 C 0 0 0 0 0 0 2.4898 1.3571 1.0463 C 0 0 0 0 0 0 -0.3824 1.9315 -1.4290 C 0 0 0 0 0 0 -1.8775 1.9049 -1.1823 C 0 0 0 0 0 0 -2.6727 0.8748 -1.7318 C 0 0 0 0 0 0 -4.0568 0.8401 -1.4766 C 0 0 0 0 0 0 -4.6517 1.8344 -0.6778 C 0 0 0 0 0 0 -3.8648 2.8690 -0.1381 C 0 0 0 0 0 0 -2.4800 2.9071 -0.3899 C 0 0 0 0 0 0 0.5538 -1.9494 1.6362 C 0 0 0 0 0 0 -0.3990 -2.6069 1.2365 O 0 0 0 0 0 0 1.3590 -2.4434 2.7055 N 0 0 0 0 0 0 2.4126 -1.7601 3.1768 C 0 0 0 0 0 0 2.2726 -3.6842 4.4819 C 0 0 0 0 0 0 1.1499 -3.7009 3.4358 C 0 0 0 0 0 0 5.1903 2.8104 2.2852 H 0 0 0 0 0 0 5.8765 3.7532 3.6008 H 0 0 0 0 0 0 6.1581 2.0239 3.5490 H 0 0 0 0 0 0 4.1891 4.5747 4.9942 H 0 0 0 0 0 0 2.1903 4.2625 6.4055 H 0 0 0 0 0 0 1.0147 2.0783 6.4461 H 0 0 0 0 0 0 1.8193 0.2083 5.0585 H 0 0 0 0 0 0 4.5364 -0.5032 3.9190 H 0 0 0 0 0 0 4.6283 0.5004 2.5265 H 0 0 0 0 0 0 -0.9502 -0.1889 0.2646 H 0 0 0 0 0 0 0.2748 -0.6216 -0.9102 H 0 0 0 0 0 0 2.2636 1.1691 -1.1090 H 0 0 0 0 0 0 1.9550 2.7775 -0.4949 H 0 0 0 0 0 0 2.2478 2.1202 1.7892 H 0 0 0 0 0 0 3.5683 1.4036 0.8930 H 0 0 0 0 0 0 -0.0946 2.9664 -1.6264 H 0 0 0 0 0 0 -0.1334 1.3654 -2.3291 H 0 0 0 0 0 0 -2.2423 0.1074 -2.3605 H 0 0 0 0 0 0 -4.6716 0.0583 -1.9028 H 0 0 0 0 0 0 -5.7176 1.8128 -0.4927 H 0 0 0 0 0 0 -4.3340 3.6404 0.4583 H 0 0 0 0 0 0 -1.9027 3.7238 0.0208 H 0 0 0 0 0 0 1.8774 -3.6934 5.4997 H 0 0 0 0 0 0 2.9447 -4.5369 4.3673 H 0 0 0 0 0 0 0.1627 -3.7216 3.9008 H 0 0 0 0 0 0 1.2332 -4.5579 2.7652 H 0 0 0 0 0 0 0.3501 1.4034 -0.2467 N 0 3 1 0 0 0 -0.0480 1.9193 0.5282 H 0 0 0 0 0 0 2.9749 -2.4230 4.2046 N 0 3 0 0 0 0 3.7672 -2.1261 4.7669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 54 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 54 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 27 1 0 0 0 24 25 1 0 0 0 25 56 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 56 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC01581645 > 54_S_12_15_13_55 > 125.758 > 7.04077e-05 > 1 > 54_S_12_15_13_55 > 54_S_12_15_13_55 > ZINC01581645-227 $$$$ ZINC01585466 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -6.9766 10.9325 -1.8755 C 0 0 0 0 0 0 -5.6991 11.0603 -1.2972 C 0 0 0 0 0 0 -4.6977 10.1131 -1.5860 C 0 0 0 0 0 0 -4.9700 9.0320 -2.4517 C 0 0 0 0 0 0 -6.2501 8.9102 -3.0317 C 0 0 0 0 0 0 -7.2516 9.8580 -2.7432 C 0 0 0 0 0 0 -3.8922 8.0079 -2.7666 C 0 0 0 0 0 0 -3.1657 7.5220 -1.5884 N 0 0 0 0 0 0 -4.0160 6.8268 -0.6065 C 0 0 0 0 0 0 -3.4779 5.4914 -0.3164 N 0 0 0 0 0 0 -3.5376 4.4525 -1.1538 C 0 0 0 0 0 0 -4.0015 4.4274 -2.2939 O 0 0 0 0 0 0 -2.8420 3.2453 -0.5140 C 0 0 2 0 0 0 -1.5828 2.8285 -1.3429 C 0 0 0 0 0 0 -1.7714 0.4721 -0.7795 C 0 0 0 0 0 0 -2.8745 0.8490 0.2530 C 0 0 0 0 0 0 -3.7539 1.9899 -0.3210 C 0 0 0 0 0 0 -4.2546 1.4750 -1.6958 C 0 0 0 0 0 0 -3.0494 1.3525 -2.6678 C 0 0 0 0 0 0 -2.4840 3.8709 0.7450 N 0 0 0 0 0 0 -2.8902 5.1400 0.8375 C 0 0 0 0 0 0 -2.7279 5.8337 1.8332 O 0 0 0 0 0 0 -1.8647 7.8416 -1.3703 C 0 0 0 0 0 0 -1.4043 8.1797 -0.0766 C 0 0 0 0 0 0 -0.0498 8.4922 0.1473 C 0 0 0 0 0 0 0.8654 8.4720 -0.9209 C 0 0 0 0 0 0 0.4213 8.1376 -2.2133 C 0 0 0 0 0 0 -0.9337 7.8235 -2.4351 C 0 0 0 0 0 0 -7.7441 11.6608 -1.6557 H 0 0 0 0 0 0 -5.4862 11.8862 -0.6337 H 0 0 0 0 0 0 -3.7181 10.2150 -1.1411 H 0 0 0 0 0 0 -6.4705 8.0908 -3.7002 H 0 0 0 0 0 0 -8.2313 9.7636 -3.1892 H 0 0 0 0 0 0 -3.2208 8.4777 -3.4849 H 0 0 0 0 0 0 -4.3369 7.1549 -3.2813 H 0 0 0 0 0 0 -5.0350 6.7089 -0.9819 H 0 0 0 0 0 0 -4.1176 7.4284 0.2987 H 0 0 0 0 0 0 -0.6802 2.8509 -0.7293 H 0 0 0 0 0 0 -1.3926 3.5234 -2.1649 H 0 0 0 0 0 0 -1.9452 -0.5322 -1.1716 H 0 0 0 0 0 0 -0.7923 0.4451 -0.2973 H 0 0 0 0 0 0 -3.4850 -0.0260 0.4853 H 0 0 0 0 0 0 -2.4247 1.1504 1.2006 H 0 0 0 0 0 0 -4.5972 2.2047 0.3391 H 0 0 0 0 0 0 -5.0273 2.1198 -2.1180 H 0 0 0 0 0 0 -4.7387 0.5041 -1.5730 H 0 0 0 0 0 0 -3.0881 2.1351 -3.4287 H 0 0 0 0 0 0 -3.0943 0.4037 -3.2056 H 0 0 0 0 0 0 -2.0536 3.4050 1.5291 H 0 0 0 0 0 0 -2.0839 8.2221 0.7615 H 0 0 0 0 0 0 0.2825 8.7594 1.1402 H 0 0 0 0 0 0 1.9030 8.7233 -0.7503 H 0 0 0 0 0 0 1.1197 8.1296 -3.0376 H 0 0 0 0 0 0 -1.2442 7.5609 -3.4351 H 0 0 0 0 0 0 -1.7715 1.4560 -1.9027 N 0 3 0 0 0 0 -1.0019 1.2494 -2.5267 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01585466 > 13_R_20_11_14_17 > 83.5185 > 7.3541e-05 > 1 > 13_R_20_11_14_17 > 13_R_20_11_14_17 > ZINC01585466-228 $$$$ ZINC01592276 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0418 -2.8386 0.6896 C 0 0 0 0 0 0 -1.1008 -2.0217 0.6110 C 0 0 0 0 0 0 -0.9939 -0.7011 0.1332 C 0 0 0 0 0 0 0.2568 -0.1786 -0.2712 C 0 0 0 0 0 0 1.3984 -1.0099 -0.1856 C 0 0 0 0 0 0 1.2914 -2.3311 0.2903 C 0 0 0 0 0 0 0.3590 1.0949 -0.7281 N 0 0 0 0 0 0 -0.6231 1.6775 -1.6435 C 0 0 0 0 0 0 -1.0024 3.1076 -1.2276 C 0 0 0 0 0 0 1.1811 3.3544 -0.1023 C 0 0 0 0 0 0 1.5500 1.9140 -0.5001 C 0 0 0 0 0 0 -0.0685 5.3819 -0.8231 C 0 0 0 0 0 0 -0.3359 6.0721 -2.1718 C 0 0 1 0 0 0 -1.3239 5.8002 -2.5487 H 0 0 0 0 0 0 -0.2351 7.6045 -2.1221 C 0 0 0 0 0 0 -0.4351 8.2968 -3.7871 S 0 0 0 0 0 0 -0.5558 10.0540 -3.6335 C 0 0 0 0 0 0 0.0226 10.7359 -2.5415 C 0 0 0 0 0 0 -0.0914 12.1372 -2.4472 C 0 0 0 0 0 0 -0.7798 12.8585 -3.4421 C 0 0 0 0 0 0 -1.3518 12.1788 -4.5348 C 0 0 0 0 0 0 -1.2379 10.7782 -4.6307 C 0 0 0 0 0 0 0.6348 5.5781 -3.0782 O 0 0 0 0 0 0 -0.0402 -3.8532 1.0545 H 0 0 0 0 0 0 -2.0606 -2.4098 0.9207 H 0 0 0 0 0 0 -1.8873 -0.0968 0.1026 H 0 0 0 0 0 0 2.3691 -0.6580 -0.5008 H 0 0 0 0 0 0 2.1693 -2.9591 0.3448 H 0 0 0 0 0 0 -0.1905 1.6838 -2.6458 H 0 0 0 0 0 0 -1.5210 1.0631 -1.7215 H 0 0 0 0 0 0 -1.5645 3.0811 -0.2922 H 0 0 0 0 0 0 -1.6627 3.5356 -1.9827 H 0 0 0 0 0 0 0.7504 3.3589 0.9008 H 0 0 0 0 0 0 2.0902 3.9567 -0.0606 H 0 0 0 0 0 0 2.1694 1.4830 0.2891 H 0 0 0 0 0 0 2.1582 1.9108 -1.4067 H 0 0 0 0 0 0 -0.8955 5.5224 -0.1246 H 0 0 0 0 0 0 0.8058 5.8496 -0.3665 H 0 0 0 0 0 0 -1.0069 8.0189 -1.4713 H 0 0 0 0 0 0 0.7309 7.9166 -1.7225 H 0 0 0 0 0 0 0.5656 10.2067 -1.7753 H 0 0 0 0 0 0 0.3534 12.6631 -1.6145 H 0 0 0 0 0 0 -0.8650 13.9341 -3.3706 H 0 0 0 0 0 0 -1.8759 12.7324 -5.3010 H 0 0 0 0 0 0 -1.6765 10.2620 -5.4725 H 0 0 0 0 0 0 0.6190 6.1498 -3.8455 H 0 0 0 0 0 0 0.2116 3.9451 -1.0579 N 0 3 0 0 0 0 0.6729 3.9728 -1.9648 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 47 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01592276 > 13_S_23_15_12_14 > 36.923 > 8.86913e-05 > 1 > 13_S_23_15_12_14 > 13_S_23_15_12_14 > ZINC01592276-229 $$$$ ZINC01592296 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.5441 11.3859 -6.7156 C 0 0 0 0 0 0 -1.0460 11.0390 -5.3268 C 0 0 0 0 0 0 -0.4657 12.0358 -4.5189 C 0 0 0 0 0 0 -0.0026 11.7139 -3.2304 C 0 0 0 0 0 0 -0.1151 10.3968 -2.7445 C 0 0 0 0 0 0 -0.6948 9.3843 -3.5503 C 0 0 0 0 0 0 -1.1555 9.7206 -4.8397 C 0 0 0 0 0 0 -0.8433 8.0710 -3.1598 O 0 0 0 0 0 0 -0.3962 7.7000 -1.8682 C 0 0 0 0 0 0 -0.7024 6.2009 -1.7468 C 0 0 2 0 0 0 -1.7376 6.0228 -2.0470 H 0 0 0 0 0 0 -0.4456 5.6208 -0.3426 C 0 0 0 0 0 0 0.8290 3.6044 0.4279 C 0 0 0 0 0 0 1.1454 2.1262 0.0933 C 0 0 0 0 0 0 -1.1191 1.8523 -0.8526 C 0 0 0 0 0 0 -1.4404 3.3283 -0.5148 C 0 0 0 0 0 0 0.2126 -0.1762 -0.2302 C 0 0 0 0 0 0 0.7747 -0.5713 -1.4653 C 0 0 0 0 0 0 1.0361 -1.9355 -1.6962 C 0 0 0 0 0 0 0.7387 -2.8903 -0.7043 C 0 0 0 0 0 0 0.1785 -2.4879 0.5238 C 0 0 0 0 0 0 -0.0879 -1.1268 0.7677 C 0 0 0 0 0 0 0.1624 5.4898 -2.6224 O 0 0 0 0 0 0 -0.7334 11.3021 -7.4399 H 0 0 0 0 0 0 -2.3504 10.7197 -7.0237 H 0 0 0 0 0 0 -1.9253 12.4074 -6.7478 H 0 0 0 0 0 0 -0.3742 13.0499 -4.8837 H 0 0 0 0 0 0 0.4402 12.4843 -2.6150 H 0 0 0 0 0 0 0.2537 10.2006 -1.7504 H 0 0 0 0 0 0 -1.5997 8.9587 -5.4635 H 0 0 0 0 0 0 -0.9479 8.2598 -1.1105 H 0 0 0 0 0 0 0.6696 7.8999 -1.7401 H 0 0 0 0 0 0 -1.2611 5.8492 0.3468 H 0 0 0 0 0 0 0.4475 6.0988 0.0661 H 0 0 0 0 0 0 0.4933 3.6971 1.4632 H 0 0 0 0 0 0 1.7464 4.1923 0.3472 H 0 0 0 0 0 0 1.8388 1.7182 0.8324 H 0 0 0 0 0 0 1.6622 2.0719 -0.8673 H 0 0 0 0 0 0 -0.7852 1.7792 -1.8899 H 0 0 0 0 0 0 -2.0275 1.2493 -0.7844 H 0 0 0 0 0 0 -1.9507 3.3932 0.4488 H 0 0 0 0 0 0 -2.1367 3.7234 -1.2578 H 0 0 0 0 0 0 1.0143 0.1364 -2.2462 H 0 0 0 0 0 0 1.4665 -2.2606 -2.6348 H 0 0 0 0 0 0 0.9415 -3.9384 -0.8864 H 0 0 0 0 0 0 -0.0446 -3.2333 1.2766 H 0 0 0 0 0 0 -0.5181 -0.8491 1.7201 H 0 0 0 0 0 0 0.2021 6.0015 -3.4338 H 0 0 0 0 0 0 -0.2072 4.1597 -0.4831 N 0 3 0 0 0 0 0.1766 4.1943 -1.4346 H 0 0 0 0 0 0 -0.0805 1.2811 0.0497 N 0 3 0 0 0 0 -0.4736 1.3142 0.9817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 49 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 51 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC01592296 > 10_S_23_9_12_11 > 104.949 > 6.65212e-05 > 1 > 10_S_23_9_12_11 > 10_S_23_9_12_11 > ZINC01592296-230 $$$$ ZINC01592298 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 13.7032 2.6528 0.7468 C 0 0 0 0 0 0 13.0082 1.4182 0.6301 O 0 0 0 0 0 0 13.7140 0.2454 0.8300 C 0 0 0 0 0 0 15.0729 0.2239 1.2379 C 0 0 0 0 0 0 15.7377 -0.9944 1.4693 C 0 0 0 0 0 0 15.0555 -2.2107 1.3009 C 0 0 0 0 0 0 13.7095 -2.2062 0.8954 C 0 0 0 0 0 0 13.0338 -0.9908 0.6492 C 0 0 0 0 0 0 11.7385 -1.0365 0.2530 N 0 0 0 0 0 0 11.2304 -0.2783 -0.8875 C 0 0 0 0 0 0 10.0815 0.6530 -0.4652 C 0 0 0 0 0 0 9.5849 -0.8541 1.4359 C 0 0 0 0 0 0 10.7300 -1.7831 0.9972 C 0 0 0 0 0 0 7.8336 0.7076 0.5967 C 0 0 0 0 0 0 6.5949 -0.2045 0.5808 C 0 0 1 0 0 0 6.5767 -0.8364 1.4710 H 0 0 0 0 0 0 5.2614 0.5534 0.4908 C 0 0 0 0 0 0 3.8851 -0.6199 0.3461 S 0 0 0 0 0 0 2.3775 0.2917 0.4937 C 0 0 0 0 0 0 1.2255 -0.3707 0.9606 C 0 0 0 0 0 0 0.0103 0.3297 1.0901 C 0 0 0 0 0 0 -0.0554 1.6944 0.7488 C 0 0 0 0 0 0 1.0935 2.3572 0.2752 C 0 0 0 0 0 0 2.3100 1.6580 0.1459 C 0 0 0 0 0 0 6.7227 -1.0425 -0.5547 O 0 0 0 0 0 0 14.0753 2.8077 1.7605 H 0 0 0 0 0 0 14.5344 2.7127 0.0426 H 0 0 0 0 0 0 13.0223 3.4729 0.5195 H 0 0 0 0 0 0 15.6355 1.1318 1.3908 H 0 0 0 0 0 0 16.7734 -0.9950 1.7796 H 0 0 0 0 0 0 15.5661 -3.1469 1.4772 H 0 0 0 0 0 0 13.2053 -3.1510 0.7556 H 0 0 0 0 0 0 10.8835 -0.9848 -1.6436 H 0 0 0 0 0 0 12.0287 0.2938 -1.3642 H 0 0 0 0 0 0 9.6545 1.1184 -1.3549 H 0 0 0 0 0 0 10.4653 1.4597 0.1614 H 0 0 0 0 0 0 9.9536 -0.1532 2.1875 H 0 0 0 0 0 0 8.8047 -1.4486 1.9123 H 0 0 0 0 0 0 10.3513 -2.5920 0.3698 H 0 0 0 0 0 0 11.1717 -2.2556 1.8770 H 0 0 0 0 0 0 7.7031 1.4763 -0.1674 H 0 0 0 0 0 0 7.9394 1.2315 1.5484 H 0 0 0 0 0 0 5.2518 1.2191 -0.3734 H 0 0 0 0 0 0 5.1097 1.1693 1.3789 H 0 0 0 0 0 0 1.2699 -1.4183 1.2215 H 0 0 0 0 0 0 -0.8723 -0.1806 1.4490 H 0 0 0 0 0 0 -0.9893 2.2308 0.8456 H 0 0 0 0 0 0 1.0372 3.4024 0.0064 H 0 0 0 0 0 0 3.1728 2.1825 -0.2315 H 0 0 0 0 0 0 5.8709 -1.4545 -0.6967 H 0 0 0 0 0 0 9.0378 -0.0965 0.2796 N 0 3 0 0 0 0 8.6608 -0.7881 -0.3641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 51 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01592298 > 15_S_25_17_14_16 > 40.4752 > 0.000115495 > 1 > 15_S_25_17_14_16 > 15_S_25_17_14_16 > ZINC01592298-231 $$$$ ZINC01592299 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 7.3109 -7.2873 7.7595 C 0 0 0 0 0 0 6.4116 -7.4046 6.6663 O 0 0 0 0 0 0 6.5534 -6.5379 5.6064 C 0 0 0 0 0 0 5.6623 -6.6997 4.5296 C 0 0 0 0 0 0 5.7323 -5.8591 3.4035 C 0 0 0 0 0 0 6.6947 -4.8341 3.3298 C 0 0 0 0 0 0 7.5972 -4.6678 4.4098 C 0 0 0 0 0 0 7.5259 -5.5114 5.5362 C 0 0 0 0 0 0 6.6844 -4.0569 2.1931 O 0 0 0 0 0 0 7.5975 -2.9738 2.1030 C 0 0 0 0 0 0 7.3503 -2.2229 0.7703 C 0 0 1 0 0 0 8.0351 -1.3727 0.7826 H 0 0 0 0 0 0 7.7134 -3.1199 -0.4384 C 0 0 0 0 0 0 6.5393 -3.7767 -0.8920 O 0 0 0 0 0 0 5.2001 -1.3273 1.8211 C 0 0 0 0 0 0 3.7389 -0.9599 1.5023 C 0 0 0 0 0 0 3.6476 0.0306 0.4311 N 0 0 0 0 0 0 4.3938 -0.3186 -0.7765 C 0 0 0 0 0 0 5.8587 -0.6462 -0.4522 C 0 0 0 0 0 0 2.8055 1.0928 0.4872 C 0 0 0 0 0 0 3.1578 2.3242 -0.1131 C 0 0 0 0 0 0 2.2863 3.4290 -0.0522 C 0 0 0 0 0 0 1.0496 3.3170 0.6088 C 0 0 0 0 0 0 0.6871 2.0978 1.2094 C 0 0 0 0 0 0 1.5596 0.9938 1.1500 C 0 0 0 0 0 0 7.2249 -6.3140 8.2444 H 0 0 0 0 0 0 7.0730 -8.0474 8.5037 H 0 0 0 0 0 0 8.3435 -7.4461 7.4458 H 0 0 0 0 0 0 4.9182 -7.4824 4.5710 H 0 0 0 0 0 0 5.0379 -6.0100 2.5899 H 0 0 0 0 0 0 8.3619 -3.9070 4.4105 H 0 0 0 0 0 0 8.2314 -5.3536 6.3379 H 0 0 0 0 0 0 8.6224 -3.3480 2.1332 H 0 0 0 0 0 0 7.4830 -2.2969 2.9512 H 0 0 0 0 0 0 8.1193 -2.5257 -1.2593 H 0 0 0 0 0 0 8.4810 -3.8534 -0.1821 H 0 0 0 0 0 0 6.7810 -4.4636 -1.5070 H 0 0 0 0 0 0 5.6921 -0.4809 2.3034 H 0 0 0 0 0 0 5.1708 -2.1372 2.5487 H 0 0 0 0 0 0 3.2685 -0.5866 2.4139 H 0 0 0 0 0 0 3.1782 -1.8489 1.2074 H 0 0 0 0 0 0 3.9132 -1.1834 -1.2379 H 0 0 0 0 0 0 4.3467 0.4722 -1.5261 H 0 0 0 0 0 0 6.3696 0.2558 -0.1107 H 0 0 0 0 0 0 6.3544 -0.9591 -1.3714 H 0 0 0 0 0 0 4.1057 2.4498 -0.6131 H 0 0 0 0 0 0 2.5669 4.3661 -0.5114 H 0 0 0 0 0 0 0.3793 4.1644 0.6539 H 0 0 0 0 0 0 -0.2651 2.0080 1.7125 H 0 0 0 0 0 0 1.2427 0.0676 1.6052 H 0 0 0 0 0 0 5.9559 -1.7031 0.5914 N 0 3 0 0 0 0 5.4924 -2.5174 0.1943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 51 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01592299 > 11_R_51_10_13_12 > 56.995 > 7.18308e-05 > 1 > 11_R_51_10_13_12 > 11_R_51_10_13_12 > ZINC01592299-232 $$$$ ZINC01594058 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.5948 -8.2563 4.1869 C 0 0 0 0 0 0 -1.0423 -8.0165 2.8158 N 0 0 0 0 0 0 -1.0916 -9.2230 1.9912 C 0 0 0 0 0 0 -1.4019 -6.7920 2.3561 C 0 0 0 0 0 0 -1.6618 -5.7266 3.2505 C 0 0 0 0 0 0 -2.0308 -4.4532 2.7761 C 0 0 0 0 0 0 -2.1449 -4.2197 1.3904 C 0 0 0 0 0 0 -1.8951 -5.2733 0.4877 C 0 0 0 0 0 0 -1.5277 -6.5446 0.9685 C 0 0 0 0 0 0 -2.5105 -2.8462 0.8735 C 0 0 0 0 0 0 -1.4588 -0.6894 0.1694 C 0 0 2 0 0 0 -2.1093 -0.1432 0.8535 H 0 0 0 0 0 0 -1.9934 -0.6942 -1.2286 C 0 0 0 0 0 0 -1.2569 -1.1792 -2.3423 C 0 0 0 0 0 0 -1.8129 -1.2010 -3.6350 C 0 0 0 0 0 0 -3.1243 -0.7441 -3.8454 C 0 0 0 0 0 0 -3.8752 -0.2649 -2.7595 C 0 0 0 0 0 0 -3.3140 -0.2445 -1.4691 C 0 0 0 0 0 0 -0.0562 -0.0403 0.1539 C 0 0 0 0 0 0 0.9233 -0.7752 0.2981 O 0 0 0 0 0 0 0.0734 1.4383 0.0051 C 0 0 0 0 0 0 -1.0513 2.2925 -0.1147 C 0 0 0 0 0 0 -0.8810 3.6844 -0.2484 C 0 0 0 0 0 0 0.4107 4.2407 -0.2617 C 0 0 0 0 0 0 1.5348 3.4042 -0.1427 C 0 0 0 0 0 0 1.3670 2.0123 -0.0103 C 0 0 0 0 0 0 -1.4466 -8.2883 4.8676 H 0 0 0 0 0 0 -0.0564 -9.2006 4.2815 H 0 0 0 0 0 0 0.0851 -7.4714 4.5205 H 0 0 0 0 0 0 -0.2329 -9.2643 1.3198 H 0 0 0 0 0 0 -1.0871 -10.1319 2.5948 H 0 0 0 0 0 0 -2.0017 -9.2492 1.3903 H 0 0 0 0 0 0 -1.5964 -5.8775 4.3182 H 0 0 0 0 0 0 -2.2318 -3.6729 3.4967 H 0 0 0 0 0 0 -1.9853 -5.1310 -0.5804 H 0 0 0 0 0 0 -1.3364 -7.3289 0.2506 H 0 0 0 0 0 0 -3.1556 -2.3375 1.5920 H 0 0 0 0 0 0 -3.0774 -2.9447 -0.0545 H 0 0 0 0 0 0 -0.2403 -1.5339 -2.2345 H 0 0 0 0 0 0 -1.2317 -1.5620 -4.4731 H 0 0 0 0 0 0 -3.5509 -0.7544 -4.8395 H 0 0 0 0 0 0 -4.8832 0.0927 -2.9224 H 0 0 0 0 0 0 -3.9231 0.1353 -0.6600 H 0 0 0 0 0 0 -2.0614 1.9142 -0.1163 H 0 0 0 0 0 0 -1.7416 4.3321 -0.3449 H 0 0 0 0 0 0 0.5406 5.3092 -0.3661 H 0 0 0 0 0 0 2.5279 3.8321 -0.1553 H 0 0 0 0 0 0 2.2486 1.3913 0.0776 H 0 0 0 0 0 0 -1.2756 -2.0736 0.6535 N 0 3 0 0 0 0 -0.6904 -2.5457 -0.0213 H 0 0 0 0 0 0 -0.7356 -2.0342 1.5066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 11 49 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC01594058 > 11_R_49_19_13_12 > 12.8779 > 7.98476e-05 > 1 > 11_R_49_19_13_12 > 11_R_49_19_13_12 > ZINC01594058-233 $$$$ ZINC01602793 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.4550 5.0315 -2.2052 C 0 0 0 0 0 0 2.2086 4.6727 -2.7471 C 0 0 0 0 0 0 1.0832 4.5514 -1.9099 C 0 0 0 0 0 0 1.1811 4.7897 -0.5167 C 0 0 0 0 0 0 2.4488 5.1464 0.0136 C 0 0 0 0 0 0 3.5744 5.2668 -0.8244 C 0 0 0 0 0 0 -0.0580 4.6479 0.3894 C 0 0 0 0 0 0 -1.2319 5.4863 -0.1737 C 0 0 0 0 0 0 -2.1263 4.9797 -1.1532 C 0 0 0 0 0 0 -3.1741 5.7699 -1.6628 C 0 0 0 0 0 0 -3.3444 7.0901 -1.2128 C 0 0 0 0 0 0 -2.4604 7.6196 -0.2574 C 0 0 0 0 0 0 -1.4131 6.8282 0.2529 C 0 0 0 0 0 0 -0.3797 3.1427 0.5929 C 0 0 0 0 0 0 -1.5170 2.6727 0.5648 O 0 0 0 0 0 0 0.6800 2.4839 1.1027 O 0 0 0 0 0 0 0.4789 1.3676 1.9470 C 0 0 0 0 0 0 0.8218 1.8214 3.3820 C 0 0 0 0 0 0 -1.3944 2.7942 4.0645 C 0 0 0 0 0 0 -1.8127 3.9323 4.9892 C 0 0 0 0 0 0 -0.5892 4.1177 5.8825 C 0 0 0 0 0 0 0.6031 3.7160 5.0027 C 0 0 0 0 0 0 0.2407 5.0974 1.7141 O 0 0 0 0 0 0 4.3180 5.1273 -2.8495 H 0 0 0 0 0 0 2.1155 4.4937 -3.8094 H 0 0 0 0 0 0 0.1424 4.2749 -2.3610 H 0 0 0 0 0 0 2.5895 5.3278 1.0681 H 0 0 0 0 0 0 4.5344 5.5419 -0.4103 H 0 0 0 0 0 0 -2.0247 3.9745 -1.5353 H 0 0 0 0 0 0 -3.8470 5.3644 -2.4056 H 0 0 0 0 0 0 -4.1463 7.6985 -1.6075 H 0 0 0 0 0 0 -2.5838 8.6401 0.0777 H 0 0 0 0 0 0 -0.7502 7.2860 0.9701 H 0 0 0 0 0 0 -0.5331 0.9629 1.8949 H 0 0 0 0 0 0 1.1508 0.5666 1.6369 H 0 0 0 0 0 0 0.6760 0.9994 4.0848 H 0 0 0 0 0 0 1.8853 2.0658 3.4107 H 0 0 0 0 0 0 -1.9840 2.7777 3.1475 H 0 0 0 0 0 0 -1.5437 1.8400 4.5737 H 0 0 0 0 0 0 -2.7211 3.7109 5.5523 H 0 0 0 0 0 0 -1.9951 4.8389 4.4085 H 0 0 0 0 0 0 -0.6565 3.4473 6.7415 H 0 0 0 0 0 0 -0.5041 5.1344 6.2701 H 0 0 0 0 0 0 1.2933 3.0856 5.5669 H 0 0 0 0 0 0 1.1596 4.5942 4.6707 H 0 0 0 0 0 0 0.4652 6.0114 1.6000 H 0 0 0 0 0 0 0.0484 3.0197 3.8155 N 0 3 0 0 0 0 0.1061 3.7085 3.0635 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 47 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01602793 > 73.4333 > 6.84206e-05 > 1 > ZINC01602793-234 $$$$ ZINC01604641 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.4833 12.8694 2.8401 C 0 0 0 0 0 0 -9.9937 12.2187 4.6613 C 0 0 0 0 0 0 -8.7498 10.4717 3.4459 C 0 0 0 0 0 0 -7.3478 9.9635 3.0591 C 0 0 0 0 0 0 -7.3543 8.4767 2.6755 C 0 0 0 0 0 0 -6.0378 8.0821 2.3374 O 0 0 0 0 0 0 -5.8115 6.8031 1.9684 C 0 0 0 0 0 0 -6.7033 5.9562 1.9127 O 0 0 0 0 0 0 -4.3853 6.5307 1.6407 C 0 0 0 0 0 0 -3.3921 7.5366 1.7188 C 0 0 0 0 0 0 -2.0530 7.2392 1.4005 C 0 0 0 0 0 0 -1.6877 5.9402 1.0016 C 0 0 0 0 0 0 -2.6722 4.9269 0.9200 C 0 0 0 0 0 0 -4.0111 5.2283 1.2393 C 0 0 0 0 0 0 -2.3564 3.6768 0.5426 N 0 0 0 0 0 0 -1.1765 3.1358 0.1905 C 0 0 0 0 0 0 -1.1261 1.7729 -0.1680 C 0 0 0 0 0 0 0.0963 1.1806 -0.5409 C 0 0 0 0 0 0 1.2759 1.9490 -0.5573 C 0 0 0 0 0 0 1.2312 3.3104 -0.2002 C 0 0 0 0 0 0 0.0114 3.9077 0.1735 C 0 0 0 0 0 0 0.0114 5.6249 0.6136 S 0 0 0 0 0 0 -9.2356 12.8116 2.0512 H 0 0 0 0 0 0 -8.4898 13.8879 3.2324 H 0 0 0 0 0 0 -7.5046 12.7142 2.3852 H 0 0 0 0 0 0 -10.1372 11.5495 5.5115 H 0 0 0 0 0 0 -9.9529 13.2357 5.0556 H 0 0 0 0 0 0 -10.8737 12.1421 4.0198 H 0 0 0 0 0 0 -9.4403 10.3564 2.6075 H 0 0 0 0 0 0 -9.1308 9.8297 4.2430 H 0 0 0 0 0 0 -6.6539 10.1073 3.8889 H 0 0 0 0 0 0 -6.9494 10.5285 2.2160 H 0 0 0 0 0 0 -8.0187 8.3043 1.8269 H 0 0 0 0 0 0 -7.7173 7.8690 3.5063 H 0 0 0 0 0 0 -3.6390 8.5433 2.0213 H 0 0 0 0 0 0 -1.2969 8.0081 1.4608 H 0 0 0 0 0 0 -4.7612 4.4525 1.1761 H 0 0 0 0 0 0 -3.1311 3.0332 0.5176 H 0 0 0 0 0 0 -2.0223 1.1705 -0.1603 H 0 0 0 0 0 0 0.1285 0.1357 -0.8145 H 0 0 0 0 0 0 2.2145 1.4961 -0.8431 H 0 0 0 0 0 0 2.1354 3.9008 -0.2124 H 0 0 0 0 0 0 -8.7535 11.8842 3.9183 N 0 3 0 0 0 0 -8.0000 11.9717 4.5888 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 43 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01604641 > 42.1403 > 5.98866e-05 > 1 > ZINC01604641-235 $$$$ ZINC01604644 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.4795 10.6026 4.2700 C 0 0 0 0 0 0 -7.3124 10.1308 3.0565 C 0 0 2 0 0 0 -8.3451 10.4332 3.2422 H 0 0 0 0 0 0 -7.2902 8.5856 2.9895 C 0 0 0 0 0 0 -5.9845 8.1743 2.6215 O 0 0 0 0 0 0 -5.7910 6.8979 2.2407 C 0 0 0 0 0 0 -6.7105 6.0896 2.1310 O 0 0 0 0 0 0 -4.3705 6.5949 1.9220 C 0 0 0 0 0 0 -3.3301 7.5206 2.1777 C 0 0 0 0 0 0 -1.9984 7.1987 1.8524 C 0 0 0 0 0 0 -1.6874 5.9552 1.2721 C 0 0 0 0 0 0 -2.7185 5.0195 1.0197 C 0 0 0 0 0 0 -4.0499 5.3441 1.3475 C 0 0 0 0 0 0 -2.4547 3.8233 0.4688 N 0 0 0 0 0 0 -1.2909 3.2712 0.0808 C 0 0 0 0 0 0 -1.2955 1.9684 -0.4591 C 0 0 0 0 0 0 -0.0915 1.3667 -0.8740 C 0 0 0 0 0 0 1.1247 2.0651 -0.7510 C 0 0 0 0 0 0 1.1353 3.3660 -0.2123 C 0 0 0 0 0 0 -0.0660 3.9724 0.2045 C 0 0 0 0 0 0 0.0035 5.6111 0.8770 S 0 0 0 0 0 0 -7.7350 10.3929 0.6067 C 0 0 0 0 0 0 -6.6904 12.2304 1.8342 C 0 0 0 0 0 0 -5.4109 10.4344 4.1262 H 0 0 0 0 0 0 -6.6303 11.6587 4.4969 H 0 0 0 0 0 0 -6.7678 10.0606 5.1727 H 0 0 0 0 0 0 -8.0307 8.2209 2.2762 H 0 0 0 0 0 0 -7.5513 8.1523 3.9565 H 0 0 0 0 0 0 -3.5279 8.4790 2.6333 H 0 0 0 0 0 0 -1.2034 7.9032 2.0503 H 0 0 0 0 0 0 -4.8342 4.6255 1.1536 H 0 0 0 0 0 0 -3.2552 3.2245 0.3427 H 0 0 0 0 0 0 -2.2197 1.4190 -0.5597 H 0 0 0 0 0 0 -0.1011 0.3678 -1.2864 H 0 0 0 0 0 0 2.0494 1.6042 -1.0683 H 0 0 0 0 0 0 2.0682 3.9018 -0.1167 H 0 0 0 0 0 0 -8.7680 10.7077 0.7665 H 0 0 0 0 0 0 -7.3820 10.8710 -0.3090 H 0 0 0 0 0 0 -7.7309 9.3207 0.4096 H 0 0 0 0 0 0 -5.8824 12.5078 2.5120 H 0 0 0 0 0 0 -6.4227 12.6425 0.8597 H 0 0 0 0 0 0 -7.6032 12.7281 2.1667 H 0 0 0 0 0 0 -6.8739 10.7560 1.7641 N 0 3 0 0 0 0 -5.9587 10.3697 1.5630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 43 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01604644 > 2_R_43_4_1_3 > 41.8507 > 8.42567e-05 > 1 > 2_R_43_4_1_3 > 2_R_43_4_1_3 > ZINC01604644-236 $$$$ ZINC01622049 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -5.8533 1.9105 3.4733 C 0 0 0 0 0 0 -5.9977 2.0242 1.9468 C 0 0 0 0 0 0 -6.4699 -0.3242 1.2897 C 0 0 0 0 0 0 -5.7688 -1.6901 1.2072 C 0 0 0 0 0 0 -5.0432 1.1021 -0.1455 C 0 0 0 0 0 0 -3.6737 1.7540 -0.1260 C 0 0 0 0 0 0 -2.5327 0.9813 0.1747 C 0 0 0 0 0 0 -1.2483 1.5698 0.1948 C 0 0 0 0 0 0 -1.1183 2.9461 -0.1060 C 0 0 0 0 0 0 -2.2476 3.7257 -0.4251 C 0 0 0 0 0 0 -3.5286 3.1262 -0.4151 C 0 0 0 0 0 0 -2.0643 5.0602 -0.7030 O 0 0 0 0 0 0 -2.5562 5.6270 -1.8380 C 0 0 0 0 0 0 -3.2118 5.0133 -2.6842 O 0 0 0 0 0 0 -2.2352 7.0795 -1.9459 C 0 0 0 0 0 0 -1.4833 7.7580 -0.9547 C 0 0 0 0 0 0 -1.1996 9.1317 -1.0886 C 0 0 0 0 0 0 -1.6623 9.8421 -2.2117 C 0 0 0 0 0 0 -2.4088 9.1787 -3.2027 C 0 0 0 0 0 0 -2.6932 7.8054 -3.0702 C 0 0 0 0 0 0 -0.0677 0.7213 0.5281 C 0 0 0 0 0 0 -0.1705 -0.4597 0.8622 O 0 0 0 0 0 0 1.0996 1.3761 0.4341 O 0 0 0 0 0 0 2.3078 0.6880 0.7125 C 0 0 0 0 0 0 -6.1761 2.8351 3.9551 H 0 0 0 0 0 0 -6.4572 1.1080 3.8973 H 0 0 0 0 0 0 -4.8163 1.7435 3.7684 H 0 0 0 0 0 0 -5.4273 2.9001 1.6345 H 0 0 0 0 0 0 -7.0343 2.2293 1.6720 H 0 0 0 0 0 0 -7.0317 -0.3016 2.2241 H 0 0 0 0 0 0 -7.2131 -0.2254 0.4958 H 0 0 0 0 0 0 -5.0485 -1.8237 2.0158 H 0 0 0 0 0 0 -6.4979 -2.4976 1.2941 H 0 0 0 0 0 0 -5.2448 -1.8403 0.2629 H 0 0 0 0 0 0 -5.7667 1.7283 -0.6718 H 0 0 0 0 0 0 -4.9553 0.1872 -0.7332 H 0 0 0 0 0 0 -2.6285 -0.0768 0.3815 H 0 0 0 0 0 0 -0.1462 3.4203 -0.1035 H 0 0 0 0 0 0 -4.3943 3.7278 -0.6562 H 0 0 0 0 0 0 -1.1119 7.2396 -0.0828 H 0 0 0 0 0 0 -0.6238 9.6426 -0.3299 H 0 0 0 0 0 0 -1.4425 10.8954 -2.3147 H 0 0 0 0 0 0 -2.7618 9.7233 -4.0670 H 0 0 0 0 0 0 -3.2657 7.3105 -3.8428 H 0 0 0 0 0 0 2.4398 -0.1565 0.0347 H 0 0 0 0 0 0 3.1565 1.3604 0.5871 H 0 0 0 0 0 0 2.3169 0.3157 1.7377 H 0 0 0 0 0 0 -5.5071 0.8101 1.2367 N 0 3 0 0 0 0 -4.6775 0.5154 1.7337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01622049 > 42.581 > 5.60699e-05 > 1 > ZINC01622049-237 $$$$ ZINC01622120 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -9.1240 6.9323 0.0791 C 0 0 0 0 0 0 -8.7670 5.7916 0.8235 C 0 0 0 0 0 0 -7.4490 5.2972 0.7673 C 0 0 0 0 0 0 -6.4829 5.9376 -0.0386 C 0 0 0 0 0 0 -6.8440 7.0853 -0.7761 C 0 0 0 0 0 0 -8.1620 7.5798 -0.7198 C 0 0 0 0 0 0 -5.0550 5.4239 -0.0893 C 0 0 0 0 0 0 -4.9721 4.0325 0.1957 O 0 0 0 0 0 0 -3.7340 3.4305 0.1941 C 0 0 0 0 0 0 -3.6996 2.0511 0.4703 C 0 0 0 0 0 0 -2.4800 1.3484 0.4918 C 0 0 0 0 0 0 -1.2610 2.0147 0.2362 C 0 0 0 0 0 0 -1.2917 3.4025 -0.0424 C 0 0 0 0 0 0 -2.5148 4.1033 -0.0633 C 0 0 0 0 0 0 0.0079 1.2348 0.2684 C 0 0 0 0 0 0 0.0590 0.0286 0.5017 O 0 0 0 0 0 0 1.3198 1.9843 -0.0059 C 0 0 0 0 0 0 2.5558 1.0578 0.0819 C 0 0 0 0 0 0 4.0755 2.2799 -1.4648 C 0 0 0 0 0 0 5.3748 3.0999 -1.5567 C 0 0 0 0 0 0 6.5809 2.2846 -1.0725 C 0 0 0 0 0 0 6.3189 1.7393 0.3375 C 0 0 0 0 0 0 5.0009 0.9466 0.3894 C 0 0 0 0 0 0 -10.1353 7.3111 0.1224 H 0 0 0 0 0 0 -9.5040 5.2955 1.4386 H 0 0 0 0 0 0 -7.1823 4.4229 1.3436 H 0 0 0 0 0 0 -6.1122 7.5902 -1.3896 H 0 0 0 0 0 0 -8.4364 8.4566 -1.2888 H 0 0 0 0 0 0 -4.4704 5.9916 0.6360 H 0 0 0 0 0 0 -4.6482 5.6205 -1.0826 H 0 0 0 0 0 0 -4.6243 1.5271 0.6675 H 0 0 0 0 0 0 -2.4924 0.2884 0.7074 H 0 0 0 0 0 0 -0.3910 3.9602 -0.2454 H 0 0 0 0 0 0 -2.4946 5.1607 -0.2796 H 0 0 0 0 0 0 1.2382 2.4336 -0.9951 H 0 0 0 0 0 0 1.4002 2.7933 0.7203 H 0 0 0 0 0 0 2.5472 0.5707 1.0599 H 0 0 0 0 0 0 2.4827 0.2547 -0.6553 H 0 0 0 0 0 0 4.1155 1.4419 -2.1640 H 0 0 0 0 0 0 3.2439 2.9097 -1.7820 H 0 0 0 0 0 0 5.2862 4.0140 -0.9668 H 0 0 0 0 0 0 5.5392 3.4223 -2.5868 H 0 0 0 0 0 0 7.4814 2.9019 -1.0777 H 0 0 0 0 0 0 6.7740 1.4596 -1.7611 H 0 0 0 0 0 0 6.2925 2.5626 1.0537 H 0 0 0 0 0 0 7.1494 1.1007 0.6451 H 0 0 0 0 0 0 4.8293 0.6124 1.4145 H 0 0 0 0 0 0 5.0839 0.0452 -0.2218 H 0 0 0 0 0 0 3.8525 1.7712 -0.0813 N 0 3 0 0 0 0 3.8283 2.5761 0.5298 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01622120 > 62.0709 > 0.000124793 > 1 > ZINC01622120-238 $$$$ ZINC01625569 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -4.8169 1.9288 1.7485 C 0 0 0 0 0 0 -4.3218 3.5844 0.0058 C 0 0 0 0 0 0 -2.8561 1.6164 0.2495 C 0 0 0 0 0 0 -2.8158 0.0779 0.2107 C 0 0 0 0 0 0 -1.3982 -0.4876 -0.0113 C 0 0 0 0 0 0 -1.4141 -1.9384 -0.0019 N 0 0 0 0 0 0 -1.2857 -2.7412 1.1634 C 0 0 0 0 0 0 -1.1948 -2.5458 2.5726 C 0 0 0 0 0 0 -1.2908 -1.2719 3.1856 C 0 0 0 0 0 0 -1.1875 -1.1303 4.5833 C 0 0 0 0 0 0 -0.9932 -2.2599 5.3959 C 0 0 0 0 0 0 -0.9082 -3.5339 4.8094 C 0 0 0 0 0 0 -1.0110 -3.6824 3.4109 C 0 0 0 0 0 0 -0.9294 -4.9779 2.8602 C 0 0 0 0 0 0 -1.0406 -5.1677 1.4728 C 0 0 0 0 0 0 -1.2256 -4.0519 0.6329 C 0 0 0 0 0 0 -1.3630 -4.0727 -0.7543 C 0 0 0 0 0 0 -1.5303 -2.7847 -1.1400 C 0 0 0 0 0 0 -1.7393 -2.4623 -2.5551 C 0 0 0 0 0 0 -2.0799 -1.1932 -3.0882 C 0 0 0 0 0 0 -2.2418 -1.0086 -4.4742 C 0 0 0 0 0 0 -2.0856 -2.0920 -5.3529 C 0 0 0 0 0 0 -1.7895 -3.3660 -4.8402 C 0 0 0 0 0 0 -1.6288 -3.5668 -3.4499 C 0 0 0 0 0 0 -1.3712 -4.9749 -2.9592 C 0 0 0 0 0 0 -1.2518 -5.9311 -3.7234 O 0 0 0 0 0 0 -1.3068 -5.1486 -1.6016 O 0 0 0 0 0 0 -4.2174 2.4062 2.5257 H 0 0 0 0 0 0 -5.8277 2.3360 1.8107 H 0 0 0 0 0 0 -4.8923 0.8671 1.9852 H 0 0 0 0 0 0 -3.9838 3.7311 -1.0216 H 0 0 0 0 0 0 -5.3504 3.9456 0.0608 H 0 0 0 0 0 0 -3.7098 4.2131 0.6554 H 0 0 0 0 0 0 -2.2178 1.9947 1.0508 H 0 0 0 0 0 0 -2.4263 1.9872 -0.6834 H 0 0 0 0 0 0 -3.2061 -0.3386 1.1390 H 0 0 0 0 0 0 -3.4761 -0.2933 -0.5741 H 0 0 0 0 0 0 -0.9329 -0.1364 -0.9288 H 0 0 0 0 0 0 -0.6940 -0.1437 0.7427 H 0 0 0 0 0 0 -1.4519 -0.3737 2.6252 H 0 0 0 0 0 0 -1.2540 -0.1532 5.0393 H 0 0 0 0 0 0 -0.9103 -2.1532 6.4684 H 0 0 0 0 0 0 -0.7625 -4.3991 5.4407 H 0 0 0 0 0 0 -0.7870 -5.8367 3.5007 H 0 0 0 0 0 0 -0.9860 -6.1622 1.0531 H 0 0 0 0 0 0 -2.2458 -0.3315 -2.4741 H 0 0 0 0 0 0 -2.4902 -0.0350 -4.8710 H 0 0 0 0 0 0 -2.2081 -1.9542 -6.4184 H 0 0 0 0 0 0 -1.6957 -4.1992 -5.5242 H 0 0 0 0 0 0 -4.2361 2.1565 0.4002 N 0 3 0 0 0 0 -4.8217 1.6544 -0.2557 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 50 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 18 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01625569 > 75.7546 > 8.67715e-05 > 1 > ZINC01625569-239 $$$$ ZINC01625575 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 4.0644 2.8789 -1.9894 C 0 0 0 0 0 0 4.5824 3.9617 -1.0182 C 0 0 0 0 0 0 5.9446 3.6227 -0.3811 C 0 0 0 0 0 0 3.1334 5.9393 -1.3090 C 0 0 0 0 0 0 2.8957 6.3832 0.1546 C 0 0 0 0 0 0 1.6359 7.0925 0.2822 N 0 0 0 0 0 0 0.3817 6.4801 0.5496 C 0 0 0 0 0 0 -0.1388 5.1606 0.6909 C 0 0 0 0 0 0 0.6416 3.9954 0.4928 C 0 0 0 0 0 0 0.0827 2.7120 0.6481 C 0 0 0 0 0 0 -1.2697 2.5686 1.0003 C 0 0 0 0 0 0 -2.0653 3.7111 1.1900 C 0 0 0 0 0 0 -1.5115 4.9983 1.0337 C 0 0 0 0 0 0 -2.3446 6.1203 1.2206 C 0 0 0 0 0 0 -1.8334 7.4184 1.0582 C 0 0 0 0 0 0 -0.4778 7.5922 0.7167 C 0 0 0 0 0 0 0.1742 8.8067 0.5110 C 0 0 0 0 0 0 1.4556 8.5017 0.1939 C 0 0 0 0 0 0 2.4084 9.5713 -0.1204 C 0 0 0 0 0 0 3.7267 9.4064 -0.6157 C 0 0 0 0 0 0 4.5503 10.5182 -0.8730 C 0 0 0 0 0 0 4.0672 11.8180 -0.6560 C 0 0 0 0 0 0 2.7505 12.0037 -0.2028 C 0 0 0 0 0 0 1.9104 10.8959 0.0535 C 0 0 0 0 0 0 0.4841 11.1687 0.4798 C 0 0 0 0 0 0 0.0520 12.3059 0.6579 O 0 0 0 0 0 0 -0.3281 10.0760 0.6327 O 0 0 0 0 0 0 5.0112 5.6061 -2.9507 C 0 0 0 0 0 0 5.0826 7.1102 -3.3164 C 0 0 0 0 0 0 6.4238 5.0350 -3.2075 C 0 0 0 0 0 0 4.6865 2.7481 -2.8728 H 0 0 0 0 0 0 4.0297 1.9079 -1.4923 H 0 0 0 0 0 0 3.0502 3.0874 -2.3317 H 0 0 0 0 0 0 3.9107 3.9005 -0.1637 H 0 0 0 0 0 0 6.2679 4.3937 0.3195 H 0 0 0 0 0 0 5.8729 2.6947 0.1893 H 0 0 0 0 0 0 6.7472 3.4672 -1.0984 H 0 0 0 0 0 0 2.3696 5.2264 -1.6217 H 0 0 0 0 0 0 2.9385 6.8098 -1.9272 H 0 0 0 0 0 0 3.6924 7.0116 0.5445 H 0 0 0 0 0 0 2.8913 5.5582 0.8622 H 0 0 0 0 0 0 1.6713 4.0346 0.2091 H 0 0 0 0 0 0 0.6878 1.8295 0.4979 H 0 0 0 0 0 0 -1.7009 1.5847 1.1220 H 0 0 0 0 0 0 -3.1066 3.5931 1.4552 H 0 0 0 0 0 0 -3.3855 5.9915 1.4824 H 0 0 0 0 0 0 -2.4764 8.2769 1.1927 H 0 0 0 0 0 0 4.1490 8.4486 -0.8341 H 0 0 0 0 0 0 5.5564 10.3828 -1.2432 H 0 0 0 0 0 0 4.6961 12.6756 -0.8519 H 0 0 0 0 0 0 2.3803 13.0110 -0.0629 H 0 0 0 0 0 0 4.3255 5.1261 -3.6521 H 0 0 0 0 0 0 5.5820 7.2531 -4.2766 H 0 0 0 0 0 0 4.1114 7.5855 -3.4474 H 0 0 0 0 0 0 5.6508 7.6845 -2.5836 H 0 0 0 0 0 0 6.4610 3.9482 -3.2037 H 0 0 0 0 0 0 6.7852 5.3184 -4.1977 H 0 0 0 0 0 0 7.1547 5.4089 -2.4891 H 0 0 0 0 0 0 4.5001 5.3698 -1.5479 N 0 3 0 0 0 0 5.1175 5.9122 -0.9598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 59 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 59 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 18 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 52 1 0 0 0 28 59 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC01625575 > 91.9519 > 7.86674e-05 > 1 > ZINC01625575-240 $$$$ ZINC01630801 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 2.1277 0.0617 6.2463 C 0 0 0 0 0 0 0.7942 0.6008 5.6961 C 0 0 0 0 0 0 0.7988 2.0920 5.1962 C 0 0 2 0 0 0 1.0649 3.0477 6.3911 C 0 0 0 0 0 0 -0.0493 2.9691 7.4619 C 0 0 0 0 0 0 -1.4777 3.0110 6.8678 C 0 0 0 0 0 0 -0.6033 2.5202 4.6355 C 0 0 1 0 0 0 -0.6299 3.6115 4.5925 H 0 0 0 0 0 0 -0.8160 2.1116 3.1877 C 0 0 0 0 0 0 -1.9286 2.3582 2.2995 C 0 0 0 0 0 0 -3.1731 3.0338 2.3984 C 0 0 0 0 0 0 -4.1077 3.0140 1.3450 C 0 0 0 0 0 0 -3.8133 2.3387 0.1482 C 0 0 0 0 0 0 -2.5608 1.7219 -0.0086 C 0 0 0 0 0 0 -1.6244 1.7588 1.0410 C 0 0 0 0 0 0 -0.3045 1.3448 1.1111 N 0 0 0 0 0 0 0.1910 1.6264 2.3851 C 0 0 0 0 0 0 1.6461 1.5366 2.7631 C 0 0 1 0 0 0 2.1951 2.1145 2.0170 H 0 0 0 0 0 0 1.8932 2.2814 4.1055 C 0 0 0 0 0 0 2.2644 0.1158 2.6857 C 0 0 0 0 0 0 3.6548 0.1827 2.9304 O 0 0 0 0 0 0 0.4394 0.7929 -0.0114 C 0 0 0 0 0 0 -2.9811 1.7535 5.3040 C 0 0 0 0 0 0 -3.5839 0.8392 6.3530 C 0 0 0 0 0 0 -3.1870 -0.5150 6.4156 C 0 0 0 0 0 0 -3.7252 -1.3632 7.4020 C 0 0 0 0 0 0 -4.6633 -0.8645 8.3252 C 0 0 0 0 0 0 -5.0696 0.4815 8.2594 C 0 0 0 0 0 0 -4.5339 1.3329 7.2742 C 0 0 0 0 0 0 2.9301 0.0808 5.5107 H 0 0 0 0 0 0 2.4680 0.6197 7.1184 H 0 0 0 0 0 0 2.0193 -0.9772 6.5601 H 0 0 0 0 0 0 0.0790 0.4328 6.4987 H 0 0 0 0 0 0 0.4418 -0.0529 4.9005 H 0 0 0 0 0 0 2.0347 2.8451 6.8480 H 0 0 0 0 0 0 1.1361 4.0765 6.0323 H 0 0 0 0 0 0 0.0749 3.7817 8.1803 H 0 0 0 0 0 0 0.0751 2.0576 8.0485 H 0 0 0 0 0 0 -1.7393 4.0312 6.5805 H 0 0 0 0 0 0 -2.1817 2.7278 7.6509 H 0 0 0 0 0 0 -3.4280 3.6057 3.2734 H 0 0 0 0 0 0 -5.0546 3.5295 1.4424 H 0 0 0 0 0 0 -4.5309 2.3272 -0.6622 H 0 0 0 0 0 0 -2.3135 1.2492 -0.9476 H 0 0 0 0 0 0 2.8926 2.0782 4.4898 H 0 0 0 0 0 0 1.9206 3.3449 3.8629 H 0 0 0 0 0 0 1.8062 -0.5926 3.3702 H 0 0 0 0 0 0 2.1363 -0.3105 1.6928 H 0 0 0 0 0 0 4.0527 -0.6540 2.7307 H 0 0 0 0 0 0 0.4271 -0.2963 0.0344 H 0 0 0 0 0 0 1.4690 1.1500 -0.0083 H 0 0 0 0 0 0 -0.0074 1.1049 -0.9556 H 0 0 0 0 0 0 -3.5981 2.6437 5.1879 H 0 0 0 0 0 0 -3.0119 1.1888 4.3735 H 0 0 0 0 0 0 -2.4799 -0.9243 5.7072 H 0 0 0 0 0 0 -3.4286 -2.4024 7.4492 H 0 0 0 0 0 0 -5.0812 -1.5187 9.0786 H 0 0 0 0 0 0 -5.8002 0.8557 8.9639 H 0 0 0 0 0 0 -4.8666 2.3610 7.2367 H 0 0 0 0 0 0 -1.5930 2.1128 5.6820 N 0 3 2 0 0 0 -1.2304 1.2241 5.9937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 6 61 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 61 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 24 61 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC01630801 > 3_R_7_20_4_2 > 7_S_61_9_3_8 > 18_R_21_17_20_19 > 61_S_7_24_6_62 > 72.063 > 0.00012297 > 1 > 3_R_7_20_4_2 > 7_S_61_9_3_8 > 18_R_21_17_20_19 > 61_S_7_24_6_62 > 3_R_7_20_4_2 > 7_S_61_9_3_8 > 18_R_21_17_20_19 > 61_S_7_24_6_62 > ZINC01630801-241 $$$$ ZINC01639770 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.3381 -9.4658 -3.7946 C 0 0 0 0 0 0 9.4678 -8.9406 -3.1411 C 0 0 0 0 0 0 9.3951 -7.6846 -2.5078 C 0 0 0 0 0 0 8.1933 -6.9390 -2.5199 C 0 0 0 0 0 0 7.0619 -7.4777 -3.1811 C 0 0 0 0 0 0 7.1362 -8.7344 -3.8143 C 0 0 0 0 0 0 8.1579 -5.6137 -1.8380 C 0 0 0 0 0 0 9.1286 -5.1243 -1.2598 O 0 0 0 0 0 0 6.8350 -4.8304 -1.8668 C 0 0 0 0 0 0 6.9083 -3.4766 -1.1289 C 0 0 0 0 0 0 5.5867 -2.6930 -1.1597 C 0 0 0 0 0 0 5.7007 -1.3489 -0.4122 C 0 0 0 0 0 0 3.3628 -1.0120 0.3579 C 0 0 0 0 0 0 2.0575 -0.2749 0.0313 C 0 0 0 0 0 0 2.1773 1.1802 -0.1600 N 0 0 0 0 0 0 1.0535 1.9634 -0.2042 C 0 0 0 0 0 0 -0.2478 1.4010 -0.1159 C 0 0 0 0 0 0 -1.3993 2.2088 -0.1620 C 0 0 0 0 0 0 -1.2797 3.6004 -0.3014 C 0 0 0 0 0 0 -0.0042 4.1798 -0.3976 C 0 0 0 0 0 0 1.1541 3.3764 -0.3506 C 0 0 0 0 0 0 2.4983 4.0689 -0.4726 C 0 0 0 0 0 0 3.6419 3.1715 -0.0100 C 0 0 0 0 0 0 3.4705 1.7563 -0.5759 C 0 0 1 0 0 0 3.4255 1.8371 -1.6642 H 0 0 0 0 0 0 4.7045 0.9024 -0.2223 C 0 0 0 0 0 0 8.3948 -10.4298 -4.2804 H 0 0 0 0 0 0 10.3919 -9.5013 -3.1252 H 0 0 0 0 0 0 10.2732 -7.2956 -2.0100 H 0 0 0 0 0 0 6.1232 -6.9466 -3.2177 H 0 0 0 0 0 0 6.2705 -9.1414 -4.3176 H 0 0 0 0 0 0 6.0630 -5.4564 -1.4193 H 0 0 0 0 0 0 6.5608 -4.6710 -2.9097 H 0 0 0 0 0 0 7.7030 -2.8730 -1.5723 H 0 0 0 0 0 0 7.2050 -3.6520 -0.0927 H 0 0 0 0 0 0 4.8061 -3.3164 -0.7227 H 0 0 0 0 0 0 5.3021 -2.5192 -2.1989 H 0 0 0 0 0 0 6.5315 -0.7940 -0.8525 H 0 0 0 0 0 0 5.9670 -1.5114 0.6345 H 0 0 0 0 0 0 3.1987 -2.0825 0.2347 H 0 0 0 0 0 0 3.6203 -0.8604 1.4083 H 0 0 0 0 0 0 1.6166 -0.6971 -0.8739 H 0 0 0 0 0 0 1.3582 -0.4831 0.8433 H 0 0 0 0 0 0 -0.4122 0.3403 -0.0183 H 0 0 0 0 0 0 -2.3795 1.7591 -0.0920 H 0 0 0 0 0 0 -2.1637 4.2220 -0.3374 H 0 0 0 0 0 0 0.0808 5.2515 -0.5096 H 0 0 0 0 0 0 2.6382 4.3435 -1.5188 H 0 0 0 0 0 0 2.4933 4.9969 0.1009 H 0 0 0 0 0 0 4.5957 3.6112 -0.3052 H 0 0 0 0 0 0 3.6413 3.1296 1.0808 H 0 0 0 0 0 0 5.5585 1.2670 -0.7961 H 0 0 0 0 0 0 4.9649 1.0270 0.8311 H 0 0 0 0 0 0 4.4642 -0.5284 -0.5005 N 0 3 1 0 0 0 4.1272 -0.5640 -1.4522 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01639770 > 24_S_15_26_23_25 > 54_S_26_13_12_55 > 65.9197 > 9.71773e-05 > 1 > 24_S_15_26_23_25 > 54_S_26_13_12_55 > 24_S_15_26_23_25 > 54_S_26_13_12_55 > ZINC01639770-242 $$$$ ZINC01641834 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.2111 -4.0149 5.6074 C 0 0 0 0 0 0 3.7975 -1.7718 4.6614 C 0 0 0 0 0 0 2.8248 -0.9147 3.8321 C 0 0 0 0 0 0 2.6348 -1.4951 2.4229 C 0 0 0 0 0 0 2.1918 -2.9661 2.5266 C 0 0 0 0 0 0 3.1765 -3.7853 3.3779 C 0 0 0 0 0 0 1.6349 -0.7382 1.7669 O 0 0 0 0 0 0 1.6035 -0.6590 0.4141 C 0 0 0 0 0 0 2.4632 -1.1532 -0.3167 O 0 0 0 0 0 0 0.3809 0.1502 -0.1095 C 0 0 1 0 0 0 0.2975 0.2095 -1.6499 C 0 0 0 0 0 0 0.1152 1.4450 -2.3230 C 0 0 0 0 0 0 0.0176 1.4968 -3.7272 C 0 0 0 0 0 0 0.0897 0.3142 -4.4843 C 0 0 0 0 0 0 0.2509 -0.9219 -3.8343 C 0 0 0 0 0 0 0.3473 -0.9731 -2.4305 C 0 0 0 0 0 0 -0.8957 -0.4567 0.4251 C 0 0 0 0 0 0 -2.0111 0.1781 0.9057 C 0 0 0 0 0 0 -3.0047 -0.7504 1.3401 C 0 0 0 0 0 0 -2.7070 -2.0280 1.2352 N 0 0 0 0 0 0 -1.1915 -2.1711 0.5285 S 0 0 0 0 0 0 0.5326 1.4523 0.4345 O 0 0 0 0 0 0 4.2629 -3.5947 6.6134 H 0 0 0 0 0 0 3.8197 -5.0296 5.6980 H 0 0 0 0 0 0 5.2283 -4.0798 5.2165 H 0 0 0 0 0 0 4.7975 -1.7226 4.2252 H 0 0 0 0 0 0 3.8749 -1.3570 5.6682 H 0 0 0 0 0 0 3.1985 0.1084 3.7602 H 0 0 0 0 0 0 1.8603 -0.8476 4.3392 H 0 0 0 0 0 0 3.5822 -1.4271 1.8842 H 0 0 0 0 0 0 1.1889 -3.0231 2.9544 H 0 0 0 0 0 0 2.1187 -3.4033 1.5289 H 0 0 0 0 0 0 4.1433 -3.8413 2.8729 H 0 0 0 0 0 0 2.8103 -4.8099 3.4666 H 0 0 0 0 0 0 0.0284 2.3726 -1.7764 H 0 0 0 0 0 0 -0.1224 2.4459 -4.2251 H 0 0 0 0 0 0 0.0114 0.3547 -5.5616 H 0 0 0 0 0 0 0.2968 -1.8325 -4.4146 H 0 0 0 0 0 0 0.4659 -1.9370 -1.9584 H 0 0 0 0 0 0 -2.1383 1.2495 0.9579 H 0 0 0 0 0 0 -3.9657 -0.4857 1.7577 H 0 0 0 0 0 0 1.3114 1.8137 0.0401 H 0 0 0 0 0 0 3.3468 -3.1886 4.7304 N 0 3 0 0 0 0 2.4317 -3.1834 5.1637 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 22 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01641834 > 10_S_22_17_8_11 > 59.9598 > 8.00572e-05 > 1 > 10_S_22_17_8_11 > 10_S_22_17_8_11 > ZINC01641834-243 $$$$ ZINC01645292 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.2052 -4.0691 -2.2619 C 0 0 0 0 0 0 3.7317 -4.5392 -1.0245 C 0 0 0 0 0 0 2.7762 -3.7938 -0.3074 C 0 0 0 0 0 0 2.2865 -2.5593 -0.8045 C 0 0 0 0 0 0 2.7564 -2.1157 -2.0667 C 0 0 0 0 0 0 3.7128 -2.8601 -2.7842 C 0 0 0 0 0 0 1.2239 -1.7861 -0.0026 C 0 0 1 0 0 0 1.7023 -1.5466 1.3754 C 0 0 0 0 0 0 2.0008 -1.3798 2.5475 C 0 0 0 0 0 0 2.2640 -1.2169 3.9862 C 0 0 0 0 0 0 0.4813 -2.8250 4.7358 C 0 0 0 0 0 0 -0.4371 -2.8881 5.9527 C 0 0 0 0 0 0 0.2506 -1.9606 6.9503 C 0 0 0 0 0 0 0.9486 -0.9021 6.0842 C 0 0 0 0 0 0 0.8464 -0.4250 -0.6259 C 0 0 0 0 0 0 1.7938 0.6276 -0.6872 C 0 0 0 0 0 0 1.4576 1.8745 -1.2499 C 0 0 0 0 0 0 0.1632 2.1077 -1.7662 C 0 0 0 0 0 0 -0.7840 1.0608 -1.7095 C 0 0 0 0 0 0 -0.4486 -0.1876 -1.1482 C 0 0 0 0 0 0 -0.1923 3.4182 -2.3494 N 0 3 0 0 0 0 0.6628 4.2974 -2.3537 O 0 0 0 0 0 0 -1.3279 3.5660 -2.7880 O 0 5 0 0 0 0 0.0956 -2.6205 0.1181 O 0 0 0 0 0 0 4.9357 -4.6410 -2.8170 H 0 0 0 0 0 0 4.0975 -5.4776 -0.6318 H 0 0 0 0 0 0 2.4112 -4.1846 0.6311 H 0 0 0 0 0 0 2.3905 -1.2058 -2.5185 H 0 0 0 0 0 0 4.0642 -2.5069 -3.7438 H 0 0 0 0 0 0 3.0326 -1.9199 4.3119 H 0 0 0 0 0 0 2.6372 -0.2031 4.1417 H 0 0 0 0 0 0 -0.0323 -3.1112 3.8156 H 0 0 0 0 0 0 1.3174 -3.5132 4.8773 H 0 0 0 0 0 0 -0.5657 -3.9023 6.3355 H 0 0 0 0 0 0 -1.4268 -2.5023 5.7007 H 0 0 0 0 0 0 0.9944 -2.5214 7.5199 H 0 0 0 0 0 0 -0.4468 -1.5262 7.6690 H 0 0 0 0 0 0 1.9506 -0.7006 6.4691 H 0 0 0 0 0 0 0.3988 0.0406 6.1019 H 0 0 0 0 0 0 2.7980 0.4768 -0.3164 H 0 0 0 0 0 0 2.2015 2.6582 -1.2913 H 0 0 0 0 0 0 -1.7797 1.2153 -2.1020 H 0 0 0 0 0 0 -1.2073 -0.9566 -1.1274 H 0 0 0 0 0 0 0.0087 -3.0723 -0.7110 H 0 0 0 0 0 0 0.9725 -1.4246 4.6938 N 0 3 0 0 0 0 0.2722 -0.8959 4.1895 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 24 1 0 0 0 8 9 3 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 3 21 1 23 -1 45 1 M END > ZINC01645292 > 7_S_24_15_4_8 > 65.0096 > 6.12959e-05 > 1 > 7_S_24_15_4_8 > 7_S_24_15_4_8 > ZINC01645292-244 $$$$ ZINC01645934 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.2103 1.3245 2.3386 C 0 0 0 0 0 0 -2.7059 1.5734 2.4389 C 0 0 0 0 0 0 -3.3114 2.7462 2.1630 C 0 0 0 0 0 0 -2.6469 4.0468 1.7327 C 0 0 0 0 0 0 -2.8486 4.4195 0.2420 C 0 0 1 0 0 0 -4.3248 4.5726 -0.1886 C 0 0 0 0 0 0 -4.5453 6.0793 -0.3302 C 0 0 0 0 0 0 -2.2059 5.7966 -0.0719 C 0 0 1 0 0 0 -1.8576 6.3036 0.8308 H 0 0 0 0 0 0 -1.0966 5.5644 -0.9877 N 0 0 0 0 0 0 -1.0624 4.2705 -1.3531 C 0 0 0 0 0 0 -2.0493 3.5404 -0.6909 C 0 0 0 0 0 0 -2.2374 2.1680 -0.9416 C 0 0 0 0 0 0 -1.3896 1.5328 -1.8726 C 0 0 0 0 0 0 -0.3876 2.2689 -2.5445 C 0 0 0 0 0 0 -0.2197 3.6477 -2.2947 C 0 0 0 0 0 0 -0.3388 6.9382 -1.7188 S 0 0 0 0 0 0 -0.9546 6.9877 -3.0509 O 0 0 0 0 0 0 -0.5966 8.0166 -0.7533 O 0 0 0 0 0 0 1.4095 6.5566 -1.8012 C 0 0 0 0 0 0 2.1278 6.3486 -0.6076 C 0 0 0 0 0 0 3.5005 6.0345 -0.6684 C 0 0 0 0 0 0 4.1447 5.9331 -1.9185 C 0 0 0 0 0 0 3.4217 6.1473 -3.1098 C 0 0 0 0 0 0 2.0490 6.4617 -3.0532 C 0 0 0 0 0 0 -3.5032 0.3669 2.8920 C 0 0 0 0 0 0 -0.7840 1.1907 3.3333 H 0 0 0 0 0 0 -1.0241 0.4119 1.7712 H 0 0 0 0 0 0 -0.6643 2.1208 1.8377 H 0 0 0 0 0 0 -4.3868 2.7894 2.2609 H 0 0 0 0 0 0 -1.5851 4.0401 1.9757 H 0 0 0 0 0 0 -3.0739 4.8247 2.3665 H 0 0 0 0 0 0 -5.0368 4.1204 0.5018 H 0 0 0 0 0 0 -4.4859 4.0943 -1.1570 H 0 0 0 0 0 0 -4.8190 6.5102 0.6346 H 0 0 0 0 0 0 -5.3303 6.3264 -1.0465 H 0 0 0 0 0 0 -3.0064 1.6035 -0.4338 H 0 0 0 0 0 0 -1.5077 0.4771 -2.0764 H 0 0 0 0 0 0 0.2523 1.7713 -3.2600 H 0 0 0 0 0 0 0.5413 4.1903 -2.8331 H 0 0 0 0 0 0 1.6264 6.4315 0.3453 H 0 0 0 0 0 0 4.0625 5.8739 0.2412 H 0 0 0 0 0 0 5.1988 5.6946 -1.9639 H 0 0 0 0 0 0 3.9227 6.0733 -4.0652 H 0 0 0 0 0 0 1.4886 6.6296 -3.9621 H 0 0 0 0 0 0 -3.3759 -0.4588 2.1910 H 0 0 0 0 0 0 -3.1605 0.0342 3.8726 H 0 0 0 0 0 0 -4.5693 0.5836 2.9661 H 0 0 0 0 0 0 -3.2385 6.6129 -0.7381 N 0 3 0 0 0 0 -3.1144 7.5949 -0.5248 H 0 0 0 0 0 0 -3.1235 6.4840 -1.7357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 8 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 49 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC01645934 > 5_S_8_12_6_4 > 8_R_10_49_5_9 > 30.7161 > 6.62983e-05 > 1 > 5_S_8_12_6_4 > 8_R_10_49_5_9 > 5_S_8_12_6_4 > 8_R_10_49_5_9 > ZINC01645934-245 $$$$ ZINC01646403 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -4.8438 2.4686 -2.6063 C 0 0 0 0 0 0 -4.3643 3.3281 -1.6022 C 0 0 0 0 0 0 -3.1582 3.0349 -0.9368 C 0 0 0 0 0 0 -2.4197 1.8648 -1.2493 C 0 0 0 0 0 0 -2.9028 1.0292 -2.2873 C 0 0 0 0 0 0 -4.1087 1.3215 -2.9530 C 0 0 0 0 0 0 -1.0738 1.5498 -0.5661 C 0 0 0 0 0 0 -0.8470 2.3519 0.7369 C 0 0 0 0 0 0 -1.7550 2.2219 1.8185 C 0 0 0 0 0 0 -1.5588 2.9314 3.0185 C 0 0 0 0 0 0 -0.4474 3.7814 3.1585 C 0 0 0 0 0 0 0.4669 3.9191 2.0983 C 0 0 0 0 0 0 0.2719 3.2082 0.8982 C 0 0 0 0 0 0 -0.9314 0.0593 -0.1477 C 0 0 0 0 0 0 -1.8909 -0.6834 0.0600 O 0 0 0 0 0 0 0.3500 -0.2799 0.1024 O 0 0 0 0 0 0 0.6474 -1.5232 0.7023 C 0 0 0 0 0 0 1.8093 -1.2665 1.6793 C 0 0 0 0 0 0 2.8580 0.4106 3.1631 C 0 0 0 0 0 0 2.7362 1.7304 3.9585 C 0 0 0 0 0 0 3.2954 1.6718 5.3960 C 0 0 0 0 0 0 2.6930 0.5964 6.3268 C 0 0 0 0 0 0 1.1570 0.6402 6.4678 C 0 0 0 0 0 0 0.4285 -0.6683 6.0867 C 0 0 0 0 0 0 0.7355 -1.2374 4.6852 C 0 0 0 0 0 0 0.4467 -0.2598 3.5241 C 0 0 0 0 0 0 -0.0507 1.8222 -1.5035 O 0 0 0 0 0 0 -5.7686 2.6952 -3.1184 H 0 0 0 0 0 0 -4.9210 4.2191 -1.3475 H 0 0 0 0 0 0 -2.8141 3.7335 -0.1881 H 0 0 0 0 0 0 -2.3488 0.1506 -2.5851 H 0 0 0 0 0 0 -4.4684 0.6678 -3.7352 H 0 0 0 0 0 0 -2.6288 1.5904 1.7179 H 0 0 0 0 0 0 -2.2749 2.8417 3.8244 H 0 0 0 0 0 0 -0.3077 4.3442 4.0717 H 0 0 0 0 0 0 1.3104 4.5887 2.1997 H 0 0 0 0 0 0 0.9882 3.3467 0.1002 H 0 0 0 0 0 0 -0.2055 -1.9441 1.2369 H 0 0 0 0 0 0 0.9327 -2.2455 -0.0636 H 0 0 0 0 0 0 2.0099 -2.1611 2.2707 H 0 0 0 0 0 0 2.7037 -1.0939 1.0782 H 0 0 0 0 0 0 3.3267 -0.3678 3.7642 H 0 0 0 0 0 0 3.5664 0.5872 2.3515 H 0 0 0 0 0 0 1.7226 2.1202 3.9755 H 0 0 0 0 0 0 3.2940 2.5012 3.4234 H 0 0 0 0 0 0 3.1562 2.6502 5.8596 H 0 0 0 0 0 0 4.3763 1.5264 5.3541 H 0 0 0 0 0 0 3.1266 0.7410 7.3184 H 0 0 0 0 0 0 3.0360 -0.3963 6.0397 H 0 0 0 0 0 0 0.7372 1.4883 5.9287 H 0 0 0 0 0 0 0.9194 0.8562 7.5114 H 0 0 0 0 0 0 -0.6468 -0.5078 6.1825 H 0 0 0 0 0 0 0.6720 -1.4308 6.8289 H 0 0 0 0 0 0 0.1221 -2.1290 4.5445 H 0 0 0 0 0 0 1.7548 -1.6171 4.6627 H 0 0 0 0 0 0 0.1367 0.7093 3.9074 H 0 0 0 0 0 0 -0.4434 -0.5964 2.9925 H 0 0 0 0 0 0 -0.2713 2.6501 -1.9052 H 0 0 0 0 0 0 1.5809 -0.0844 2.5647 N 0 3 0 0 0 0 1.2810 0.6543 1.9370 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 26 59 1 0 0 0 27 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC01646403 > 78.2042 > 0.000102056 > 1 > ZINC01646403-246 $$$$ ZINC01653712 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.4890 6.3793 7.4030 C 0 0 0 0 0 0 -1.6694 6.9026 5.9723 C 0 0 0 0 0 0 -1.2512 5.9306 5.0230 O 0 0 0 0 0 0 0.0283 5.8972 4.5960 C 0 0 0 0 0 0 0.9021 6.6717 4.9865 O 0 0 0 0 0 0 0.2813 4.8156 3.5976 C 0 0 0 0 0 0 1.5764 4.6607 3.0593 C 0 0 0 0 0 0 1.8494 3.6536 2.1138 C 0 0 0 0 0 0 0.8335 2.7701 1.6767 C 0 0 0 0 0 0 -0.4633 2.9261 2.2236 C 0 0 0 0 0 0 -0.7371 3.9346 3.1682 C 0 0 0 0 0 0 1.1059 1.7973 0.7647 N 0 0 0 0 0 0 2.4065 1.5981 0.1330 C 0 0 0 0 0 0 2.2063 0.5214 -0.9262 C 0 0 0 0 0 0 0.1480 0.8304 0.2225 C 0 0 1 0 0 0 -0.3304 0.3081 1.0536 H 0 0 0 0 0 0 -0.9455 1.4538 -0.6468 C 0 0 0 0 0 0 -2.2638 0.9497 -0.5804 C 0 0 0 0 0 0 -3.2779 1.5017 -1.3863 C 0 0 0 0 0 0 -2.9831 2.5641 -2.2607 C 0 0 0 0 0 0 -1.6750 3.0790 -2.3259 C 0 0 0 0 0 0 -0.6595 2.5275 -1.5216 C 0 0 0 0 0 0 0.3014 -0.9844 -1.5496 C 0 0 0 0 0 0 1.0944 -2.2810 -1.7580 C 0 0 0 0 0 0 1.4461 -2.7643 -0.4720 O 0 0 0 0 0 0 -0.4394 6.1819 7.6228 H 0 0 0 0 0 0 -1.8460 7.1103 8.1287 H 0 0 0 0 0 0 -2.0468 5.4557 7.5580 H 0 0 0 0 0 0 -1.1363 7.8450 5.8352 H 0 0 0 0 0 0 -2.7234 7.1167 5.7951 H 0 0 0 0 0 0 2.3727 5.3222 3.3736 H 0 0 0 0 0 0 2.8600 3.5849 1.7417 H 0 0 0 0 0 0 -1.2833 2.2884 1.9324 H 0 0 0 0 0 0 -1.7415 4.0243 3.5577 H 0 0 0 0 0 0 3.1236 1.2689 0.8875 H 0 0 0 0 0 0 2.7855 2.5200 -0.3123 H 0 0 0 0 0 0 3.0545 -0.1612 -0.9946 H 0 0 0 0 0 0 2.0632 0.9902 -1.9014 H 0 0 0 0 0 0 -2.5138 0.1413 0.0924 H 0 0 0 0 0 0 -4.2877 1.1181 -1.3306 H 0 0 0 0 0 0 -3.7641 2.9931 -2.8737 H 0 0 0 0 0 0 -1.4562 3.9059 -2.9877 H 0 0 0 0 0 0 0.3339 2.9490 -1.5736 H 0 0 0 0 0 0 -0.6928 -1.2599 -1.1947 H 0 0 0 0 0 0 0.1642 -0.4364 -2.4837 H 0 0 0 0 0 0 0.4937 -3.0192 -2.2937 H 0 0 0 0 0 0 1.9977 -2.1097 -2.3468 H 0 0 0 0 0 0 1.7584 -3.6617 -0.5502 H 0 0 0 0 0 0 0.9685 -0.1577 -0.5150 N 0 3 1 0 0 0 1.2489 -0.8582 0.1651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01653712 > 15_R_49_12_17_16 > 49_R_15_23_14_50 > 27.5672 > 9.959e-05 > 1 > 15_R_49_12_17_16 > 49_R_15_23_14_50 > 15_R_49_12_17_16 > 49_R_15_23_14_50 > ZINC01653712-247 $$$$ ZINC01653907 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -2.3653 7.9960 -0.1165 C 0 0 0 0 0 0 -1.2404 7.0400 -0.0936 N 0 3 0 0 0 0 0.0831 7.4778 -0.2640 C 0 0 0 0 0 0 0.6583 8.7308 -0.4747 C 0 0 0 0 0 0 2.0629 8.7744 -0.5318 C 0 0 0 0 0 0 2.8308 7.6096 -0.3568 C 0 0 0 0 0 0 2.2286 6.3514 -0.1503 C 0 0 0 0 0 0 0.8263 6.2919 -0.1481 C 0 0 0 0 0 0 -0.0809 5.2339 0.0010 N 0 0 0 0 0 0 -1.3204 5.7017 0.1122 C 0 0 0 0 0 0 -2.4370 4.8518 0.3991 C 0 0 0 0 0 0 -2.1958 3.4583 0.5812 C 0 0 0 0 0 0 -0.8827 2.9387 0.3879 C 0 0 0 0 0 0 0.1663 3.8356 0.0439 C 0 0 0 0 0 0 1.4187 3.2803 -0.2929 C 0 0 0 0 0 0 1.6621 1.9008 -0.1717 C 0 0 0 0 0 0 0.6630 1.0316 0.2623 C 0 0 0 0 0 0 -0.6052 1.5530 0.5244 C 0 0 0 0 0 0 -3.1850 2.5741 0.8854 N 0 0 0 0 0 0 -4.1132 2.6402 2.0110 C 0 0 0 0 0 0 -5.5730 2.4706 1.5510 C 0 0 0 0 0 0 -6.5823 2.6457 2.7045 C 0 0 0 0 0 0 -8.5070 3.6246 1.4639 C 0 0 0 0 0 0 -9.9852 3.4240 1.0770 C 0 0 0 0 0 0 -10.7461 3.2338 2.2601 O 0 0 0 0 0 0 -10.3670 2.0710 2.9811 C 0 0 0 0 0 0 -8.9027 2.2296 3.4337 C 0 0 0 0 0 0 -3.7914 5.3933 0.4956 C 0 0 0 0 0 0 -4.8631 5.8233 0.5769 N 0 0 0 0 0 0 -2.8486 8.0229 0.8611 H 0 0 0 0 0 0 -2.0202 9.0028 -0.3476 H 0 0 0 0 0 0 -3.0804 7.7083 -0.8883 H 0 0 0 0 0 0 0.0824 9.6395 -0.5769 H 0 0 0 0 0 0 2.5633 9.7220 -0.6864 H 0 0 0 0 0 0 3.9108 7.6867 -0.3682 H 0 0 0 0 0 0 2.8857 5.5212 0.0424 H 0 0 0 0 0 0 2.2300 3.8471 -0.7061 H 0 0 0 0 0 0 2.6351 1.5020 -0.4281 H 0 0 0 0 0 0 0.8602 -0.0282 0.3596 H 0 0 0 0 0 0 -1.3639 0.8472 0.8269 H 0 0 0 0 0 0 -2.9531 1.6192 0.6305 H 0 0 0 0 0 0 -3.8552 1.8478 2.7166 H 0 0 0 0 0 0 -3.9883 3.5767 2.5570 H 0 0 0 0 0 0 -5.7772 3.1934 0.7624 H 0 0 0 0 0 0 -5.6955 1.4851 1.0990 H 0 0 0 0 0 0 -6.3510 1.9023 3.4701 H 0 0 0 0 0 0 -6.4502 3.6206 3.1786 H 0 0 0 0 0 0 -8.4058 4.5544 2.0277 H 0 0 0 0 0 0 -7.9192 3.7465 0.5539 H 0 0 0 0 0 0 -10.1091 2.5740 0.4035 H 0 0 0 0 0 0 -10.3610 4.3029 0.5515 H 0 0 0 0 0 0 -10.5009 1.1794 2.3660 H 0 0 0 0 0 0 -11.0212 1.9612 3.8471 H 0 0 0 0 0 0 -8.5899 1.3295 3.9662 H 0 0 0 0 0 0 -8.8329 3.0556 4.1448 H 0 0 0 0 0 0 -8.0007 2.4843 2.2779 N 0 3 0 0 0 0 -8.0448 1.6569 1.6970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 3 0 0 0 56 57 1 0 0 0 M CHG 2 2 1 56 1 M END > ZINC01653907 > 163.063 > 7.4678e-05 > 1 > ZINC01653907-248 $$$$ ZINC01654522 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.8656 2.3292 3.1484 C 0 0 0 0 0 0 -5.3160 1.1057 2.6160 C 0 0 0 0 0 0 -4.5152 0.4002 1.6967 C 0 0 0 0 0 0 -3.2616 0.9150 1.3027 C 0 0 0 0 0 0 -2.8220 2.1496 1.8271 C 0 0 0 0 0 0 -3.6212 2.8540 2.7486 C 0 0 0 0 0 0 -2.3704 0.1228 0.3545 C 0 0 0 0 0 0 -2.0163 0.9004 -0.8316 N 0 0 0 0 0 0 -0.7587 1.4515 -1.0598 C 0 0 0 0 0 0 0.4377 1.4160 -0.3157 C 0 0 0 0 0 0 1.5790 2.0860 -0.7928 C 0 0 0 0 0 0 1.5184 2.7912 -2.0084 C 0 0 0 0 0 0 0.3197 2.8302 -2.7477 C 0 0 0 0 0 0 -0.8422 2.1668 -2.2908 C 0 0 0 0 0 0 -2.1738 2.0341 -2.7907 C 0 0 0 0 0 0 -2.8583 1.2500 -1.8977 C 0 0 0 0 0 0 -4.2638 0.8474 -1.9633 C 0 0 0 0 0 0 -4.7305 -0.1684 -1.4533 O 0 0 0 0 0 0 -5.0137 1.7958 -2.5490 O 0 0 0 0 0 0 -6.4272 1.6842 -2.5281 C 0 0 0 0 0 0 -6.9606 2.1988 -1.1725 C 0 0 0 0 0 0 -6.8509 4.6466 -1.7030 C 0 0 0 0 0 0 -6.8821 5.8897 -0.8168 C 0 0 0 0 0 0 -7.3117 5.3297 0.5341 C 0 0 0 0 0 0 -6.6504 3.9492 0.5846 C 0 0 0 0 0 0 -5.4631 2.8540 3.8810 H 0 0 0 0 0 0 -6.2597 0.6890 2.9394 H 0 0 0 0 0 0 -4.8534 -0.5539 1.3154 H 0 0 0 0 0 0 -1.8547 2.5441 1.5465 H 0 0 0 0 0 0 -3.2633 3.7826 3.1714 H 0 0 0 0 0 0 -2.8350 -0.8162 0.0527 H 0 0 0 0 0 0 -1.4664 -0.1655 0.8903 H 0 0 0 0 0 0 0.4962 0.8764 0.6169 H 0 0 0 0 0 0 2.5027 2.0572 -0.2301 H 0 0 0 0 0 0 2.3984 3.3019 -2.3766 H 0 0 0 0 0 0 0.2920 3.3742 -3.6802 H 0 0 0 0 0 0 -2.5471 2.4628 -3.7087 H 0 0 0 0 0 0 -6.8286 2.2868 -3.3432 H 0 0 0 0 0 0 -6.7498 0.6579 -2.7143 H 0 0 0 0 0 0 -8.0515 2.2227 -1.1796 H 0 0 0 0 0 0 -6.6781 1.4887 -0.3925 H 0 0 0 0 0 0 -6.1916 4.7693 -2.5641 H 0 0 0 0 0 0 -7.8578 4.4547 -2.0796 H 0 0 0 0 0 0 -7.5572 6.6618 -1.1904 H 0 0 0 0 0 0 -5.8852 6.3283 -0.7415 H 0 0 0 0 0 0 -8.3978 5.2234 0.5624 H 0 0 0 0 0 0 -7.0224 5.9685 1.3706 H 0 0 0 0 0 0 -7.2540 3.2366 1.1502 H 0 0 0 0 0 0 -5.6826 4.0222 1.0816 H 0 0 0 0 0 0 -6.4122 3.5366 -0.8215 N 0 3 0 0 0 0 -5.4047 3.4688 -0.9112 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01654522 > 45.1418 > 0.000149494 > 1 > ZINC01654522-249 $$$$ ZINC01654528 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.7424 -1.1082 -1.0227 C 0 0 0 0 0 0 -0.4258 -1.9151 -0.4466 C 0 0 2 0 0 0 -0.0424 -2.4677 0.4127 H 0 0 0 0 0 0 -1.0129 -2.8932 -1.4986 C 0 0 0 0 0 0 -2.8950 -4.4786 -1.7787 C 0 0 0 0 0 0 -0.9822 -5.1069 -0.3663 C 0 0 0 0 0 0 -1.4035 -0.9743 -0.0180 O 0 0 0 0 0 0 -2.2907 -1.2905 0.9349 C 0 0 0 0 0 0 -2.4448 -2.4518 1.3234 O 0 0 0 0 0 0 -3.0928 -0.1802 1.4713 C 0 0 0 0 0 0 -3.9797 -0.2947 2.5108 C 0 0 0 0 0 0 -4.5237 1.0017 2.7510 C 0 0 0 0 0 0 -5.4579 1.5219 3.6758 C 0 0 0 0 0 0 -5.7989 2.8887 3.6752 C 0 0 0 0 0 0 -5.2079 3.7652 2.7475 C 0 0 0 0 0 0 -4.2772 3.2720 1.8149 C 0 0 0 0 0 0 -3.9409 1.9029 1.8141 C 0 0 0 0 0 0 -3.0752 1.1549 1.0176 N 0 0 0 0 0 0 -2.3122 1.7386 -0.0870 C 0 0 0 0 0 0 -0.8413 1.9963 0.2250 C 0 0 0 0 0 0 0.0313 2.3020 -0.8412 C 0 0 0 0 0 0 1.3967 2.5480 -0.5992 C 0 0 0 0 0 0 1.8999 2.4923 0.7139 C 0 0 0 0 0 0 1.0351 2.1990 1.7849 C 0 0 0 0 0 0 -0.3310 1.9563 1.5440 C 0 0 0 0 0 0 1.5537 -1.7570 -1.3533 H 0 0 0 0 0 0 0.4304 -0.5009 -1.8730 H 0 0 0 0 0 0 1.1542 -0.4335 -0.2707 H 0 0 0 0 0 0 -1.6207 -2.3173 -2.1994 H 0 0 0 0 0 0 -0.2127 -3.3338 -2.0965 H 0 0 0 0 0 0 -2.4907 -4.9172 -2.6927 H 0 0 0 0 0 0 -3.5016 -5.2364 -1.2795 H 0 0 0 0 0 0 -3.5645 -3.6641 -2.0603 H 0 0 0 0 0 0 -0.2442 -4.7511 0.3535 H 0 0 0 0 0 0 -1.6023 -5.8431 0.1484 H 0 0 0 0 0 0 -0.4516 -5.6198 -1.1705 H 0 0 0 0 0 0 -4.2189 -1.1893 3.0670 H 0 0 0 0 0 0 -5.9158 0.8625 4.3982 H 0 0 0 0 0 0 -6.5139 3.2685 4.3930 H 0 0 0 0 0 0 -5.4679 4.8154 2.7547 H 0 0 0 0 0 0 -3.8237 3.9565 1.1149 H 0 0 0 0 0 0 -2.7643 2.6864 -0.3779 H 0 0 0 0 0 0 -2.4103 1.1023 -0.9660 H 0 0 0 0 0 0 -0.3450 2.3597 -1.8526 H 0 0 0 0 0 0 2.0577 2.7916 -1.4191 H 0 0 0 0 0 0 2.9455 2.6922 0.9024 H 0 0 0 0 0 0 1.4174 2.1763 2.7957 H 0 0 0 0 0 0 -0.9773 1.7537 2.3861 H 0 0 0 0 0 0 -1.8129 -3.9940 -0.8888 N 0 3 0 0 0 0 -2.2763 -3.5893 -0.0743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 49 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 49 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01654528 > 2_R_7_4_1_3 > 28.4288 > 8.05811e-05 > 1 > 2_R_7_4_1_3 > 2_R_7_4_1_3 > ZINC01654528-250 $$$$ ZINC01657819 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.9593 0.2920 -3.1283 C 0 0 0 0 0 0 1.8803 1.8286 -3.0915 C 0 0 0 0 0 0 1.2306 2.3838 -1.8094 C 0 0 0 0 0 0 1.0006 1.6050 -0.8841 O 0 0 0 0 0 0 0.9158 3.7053 -1.7296 N 0 0 0 0 0 0 1.2224 4.5862 -2.8052 C 0 0 0 0 0 0 0.1855 5.0743 -3.6312 C 0 0 0 0 0 0 0.4811 5.9612 -4.6843 C 0 0 0 0 0 0 1.8093 6.3698 -4.9109 C 0 0 0 0 0 0 2.8440 5.8946 -4.0829 C 0 0 0 0 0 0 2.5530 5.0074 -3.0291 C 0 0 0 0 0 0 0.1900 4.3114 -0.5794 C 0 0 1 0 0 0 0.0887 5.3617 -0.8645 H 0 0 0 0 0 0 -1.2744 3.8365 -0.4093 C 0 0 0 0 0 0 -1.4667 2.6696 0.5798 C 0 0 0 0 0 0 0.6884 3.1873 1.7142 C 0 0 0 0 0 0 0.9548 4.3854 0.7752 C 0 0 1 0 0 0 0.5497 5.2583 1.2916 H 0 0 0 0 0 0 2.4600 4.6651 0.6199 C 0 0 0 0 0 0 -1.0738 1.9001 2.9166 C 0 0 0 0 0 0 -0.5648 0.4738 2.6130 C 0 0 0 0 0 0 -0.9270 -0.4790 3.7330 C 0 0 0 0 0 0 -0.0477 -0.6620 4.8215 C 0 0 0 0 0 0 -0.3945 -1.5323 5.8727 C 0 0 0 0 0 0 -1.6200 -2.2252 5.8408 C 0 0 0 0 0 0 -2.4975 -2.0484 4.7538 C 0 0 0 0 0 0 -2.1523 -1.1785 3.7018 C 0 0 0 0 0 0 -1.9510 -3.0481 6.8425 N 0 0 0 0 0 0 2.4066 -0.0504 -4.0618 H 0 0 0 0 0 0 2.5688 -0.0955 -2.3109 H 0 0 0 0 0 0 0.9697 -0.1599 -3.0518 H 0 0 0 0 0 0 1.3156 2.1704 -3.9598 H 0 0 0 0 0 0 2.8861 2.2380 -3.1846 H 0 0 0 0 0 0 -0.8383 4.7686 -3.4719 H 0 0 0 0 0 0 -0.3100 6.3296 -5.3223 H 0 0 0 0 0 0 2.0348 7.0499 -5.7207 H 0 0 0 0 0 0 3.8621 6.2132 -4.2584 H 0 0 0 0 0 0 3.3576 4.6555 -2.3992 H 0 0 0 0 0 0 -1.7066 3.5805 -1.3784 H 0 0 0 0 0 0 -1.8642 4.6819 -0.0504 H 0 0 0 0 0 0 -2.5346 2.5504 0.7706 H 0 0 0 0 0 0 -1.1530 1.7289 0.1337 H 0 0 0 0 0 0 1.2236 2.3013 1.3811 H 0 0 0 0 0 0 1.1058 3.4173 2.6961 H 0 0 0 0 0 0 2.6356 5.5433 -0.0034 H 0 0 0 0 0 0 2.9298 4.8585 1.5852 H 0 0 0 0 0 0 2.9877 3.8253 0.1660 H 0 0 0 0 0 0 -0.6523 2.2375 3.8653 H 0 0 0 0 0 0 -2.1542 1.8713 3.0697 H 0 0 0 0 0 0 -0.9878 0.0854 1.6860 H 0 0 0 0 0 0 0.5180 0.4527 2.4860 H 0 0 0 0 0 0 0.8991 -0.1438 4.8641 H 0 0 0 0 0 0 0.2869 -1.6634 6.7012 H 0 0 0 0 0 0 -3.4390 -2.5778 4.7189 H 0 0 0 0 0 0 -2.8382 -1.0609 2.8756 H 0 0 0 0 0 0 -2.7538 -3.6577 6.7730 H 0 0 0 0 0 0 -1.2807 -3.2961 7.5568 H 0 0 0 0 0 0 -0.7653 2.9120 1.8689 N 0 3 2 0 0 0 -1.1571 3.7731 2.2240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 58 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 58 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC01657819 > 12_S_5_17_14_13 > 17_R_12_16_19_18 > 58_R_16_15_20_59 > 64.2403 > 6.90891e-05 > 1 > 12_S_5_17_14_13 > 17_R_12_16_19_18 > 58_R_16_15_20_59 > 12_S_5_17_14_13 > 17_R_12_16_19_18 > 58_R_16_15_20_59 > ZINC01657819-251 $$$$ ZINC01658770 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 3.4203 -7.0419 -0.2111 C 0 0 0 0 0 0 3.7022 -5.7165 -0.5887 C 0 0 0 0 0 0 3.2426 -4.6518 0.2078 C 0 0 0 0 0 0 2.5104 -4.9255 1.3789 C 0 0 0 0 0 0 2.2084 -6.2600 1.7848 C 0 0 0 0 0 0 2.6820 -7.3077 0.9593 C 0 0 0 0 0 0 1.4342 -6.1899 2.9931 C 0 0 0 0 0 0 1.3348 -4.8556 3.3059 C 0 0 0 0 0 0 1.9347 -4.0840 2.3208 N 0 0 0 0 0 0 1.9280 -2.6359 2.2849 C 0 0 0 0 0 0 0.7489 -2.1315 1.4294 C 0 0 0 0 0 0 -0.7592 -0.2406 0.9612 C 0 0 0 0 0 0 -0.9312 1.2885 1.0215 C 0 0 0 0 0 0 0.1310 1.8952 0.2998 O 0 0 0 0 0 0 1.4089 1.6148 0.8523 C 0 0 0 0 0 0 1.6578 0.0954 0.7906 C 0 0 0 0 0 0 0.8439 -7.2773 3.7754 C 0 0 0 0 0 0 1.1807 -8.4515 3.6455 O 0 0 0 0 0 0 -0.1790 -6.8821 4.7897 C 0 0 0 0 0 0 0.0881 -7.2418 6.1294 C 0 0 0 0 0 0 -0.7845 -6.8645 7.1650 C 0 0 0 0 0 0 -1.9380 -6.1183 6.8715 C 0 0 0 0 0 0 -2.2371 -5.7683 5.5394 C 0 0 0 0 0 0 -1.3743 -6.1648 4.4803 C 0 0 0 0 0 0 -1.7456 -5.8300 3.1520 C 0 0 0 0 0 0 -2.9049 -5.0768 2.8923 C 0 0 0 0 0 0 -3.7290 -4.6628 3.9510 C 0 0 0 0 0 0 -3.4035 -5.0203 5.2724 C 0 0 0 0 0 0 -4.8379 -3.9175 3.6819 O 0 0 0 0 0 0 3.7747 -7.8633 -0.8203 H 0 0 0 0 0 0 4.2739 -5.5240 -1.4868 H 0 0 0 0 0 0 3.4692 -3.6394 -0.0836 H 0 0 0 0 0 0 2.4752 -8.3330 1.2359 H 0 0 0 0 0 0 0.8380 -4.4021 4.1538 H 0 0 0 0 0 0 2.8881 -2.3003 1.8912 H 0 0 0 0 0 0 1.8577 -2.2665 3.3090 H 0 0 0 0 0 0 -0.1633 -2.6059 1.7986 H 0 0 0 0 0 0 0.8621 -2.4620 0.3945 H 0 0 0 0 0 0 -1.5542 -0.7181 1.5374 H 0 0 0 0 0 0 -0.8749 -0.5776 -0.0712 H 0 0 0 0 0 0 -1.8801 1.5804 0.5696 H 0 0 0 0 0 0 -0.9457 1.6474 2.0522 H 0 0 0 0 0 0 1.4696 1.9862 1.8769 H 0 0 0 0 0 0 2.1682 2.1457 0.2767 H 0 0 0 0 0 0 2.6261 -0.1232 1.2419 H 0 0 0 0 0 0 1.7191 -0.2189 -0.2534 H 0 0 0 0 0 0 0.9778 -7.8094 6.3686 H 0 0 0 0 0 0 -0.5666 -7.1458 8.1859 H 0 0 0 0 0 0 -2.5986 -5.8296 7.6768 H 0 0 0 0 0 0 -1.1562 -6.1454 2.3043 H 0 0 0 0 0 0 -3.1720 -4.8296 1.8750 H 0 0 0 0 0 0 -4.0434 -4.7193 6.0892 H 0 0 0 0 0 0 -5.4657 -3.8956 4.3898 H 0 0 0 0 0 0 0.5722 -0.6558 1.4784 N 0 3 0 0 0 0 0.5934 -0.3946 2.4554 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 54 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01658770 > 68.9056 > 7.93072e-05 > 1 > ZINC01658770-252 $$$$ ZINC01660227 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6024 5.2313 -5.4358 C 0 0 0 0 0 0 0.6879 7.6618 -5.7687 C 0 0 0 0 0 0 0.0846 6.7686 -3.5529 C 0 0 0 0 0 0 0.5762 5.9002 -2.3814 C 0 0 0 0 0 0 -0.1708 6.2147 -1.0729 C 0 0 0 0 0 0 0.3259 5.4290 0.0605 N 0 0 0 0 0 0 0.5434 6.0629 1.2396 C 0 0 0 0 0 0 -0.4186 6.9940 1.7027 C 0 0 0 0 0 0 -0.2438 7.6805 2.9168 C 0 0 0 0 0 0 0.8987 7.4401 3.6952 C 0 0 0 0 0 0 1.8544 6.5067 3.2586 C 0 0 0 0 0 0 1.6952 5.8058 2.0421 C 0 0 0 0 0 0 2.8049 4.8007 1.7103 C 0 0 0 0 0 0 2.7641 4.0612 0.3624 C 0 0 0 0 0 0 1.4531 3.3387 0.1143 C 0 0 0 0 0 0 0.2665 4.0839 -0.0269 C 0 0 0 0 0 0 -0.9535 3.4207 -0.2704 C 0 0 0 0 0 0 -1.0015 2.0121 -0.3715 C 0 0 0 0 0 0 0.1946 1.2738 -0.2172 C 0 0 0 0 0 0 1.4157 1.9326 0.0244 C 0 0 0 0 0 0 -2.2796 1.3294 -0.6470 N 0 3 0 0 0 0 -2.2990 0.1041 -0.6186 O 0 0 0 0 0 0 -3.2529 2.0232 -0.9248 O 0 5 0 0 0 0 -0.4490 5.1217 -5.7078 H 0 0 0 0 0 0 1.1959 5.1118 -6.3439 H 0 0 0 0 0 0 0.8679 4.4051 -4.7759 H 0 0 0 0 0 0 0.9723 8.6175 -5.3248 H 0 0 0 0 0 0 1.3140 7.5172 -6.6509 H 0 0 0 0 0 0 -0.3490 7.7396 -6.1010 H 0 0 0 0 0 0 -0.9778 6.5949 -3.7361 H 0 0 0 0 0 0 0.1756 7.8152 -3.2552 H 0 0 0 0 0 0 1.6433 6.0606 -2.2208 H 0 0 0 0 0 0 0.4500 4.8433 -2.6156 H 0 0 0 0 0 0 -1.2423 6.0467 -1.1919 H 0 0 0 0 0 0 -0.0521 7.2790 -0.8608 H 0 0 0 0 0 0 -1.3187 7.1825 1.1376 H 0 0 0 0 0 0 -0.9905 8.3841 3.2556 H 0 0 0 0 0 0 1.0368 7.9606 4.6327 H 0 0 0 0 0 0 2.7207 6.3216 3.8775 H 0 0 0 0 0 0 2.7959 4.0541 2.5054 H 0 0 0 0 0 0 3.7620 5.3162 1.7947 H 0 0 0 0 0 0 3.5925 3.3541 0.3115 H 0 0 0 0 0 0 2.9256 4.7725 -0.4473 H 0 0 0 0 0 0 -1.8658 3.9907 -0.3633 H 0 0 0 0 0 0 0.1762 0.1946 -0.2835 H 0 0 0 0 0 0 2.3192 1.3513 0.1434 H 0 0 0 0 0 0 0.8620 6.5494 -4.8027 N 0 3 0 0 0 0 1.8392 6.5607 -4.5391 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 47 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 47 48 1 0 0 0 M CHG 3 21 1 23 -1 47 1 M END > ZINC01660227 > 35.1485 > 8.46588e-05 > 1 > ZINC01660227-253 $$$$ ZINC01665083 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.4426 4.4794 -0.5050 C 0 0 0 0 0 0 1.5021 3.6057 -0.8096 C 0 0 0 0 0 0 1.3393 2.2163 -0.6490 C 0 0 0 0 0 0 0.1165 1.6842 -0.1773 C 0 0 0 0 0 0 -0.9451 2.5721 0.1169 C 0 0 0 0 0 0 -0.7811 3.9613 -0.0435 C 0 0 0 0 0 0 -0.0283 0.1689 -0.0231 C 0 0 0 0 0 0 -0.7818 -0.4935 -1.1757 C 0 0 0 0 0 0 -2.1622 -0.2624 -1.3756 C 0 0 0 0 0 0 -2.8447 -0.8919 -2.4338 C 0 0 0 0 0 0 -2.1534 -1.7540 -3.3049 C 0 0 0 0 0 0 -0.7771 -1.9823 -3.1201 C 0 0 0 0 0 0 -0.0932 -1.3536 -2.0618 C 0 0 0 0 0 0 -0.7319 -0.3352 1.6322 S 0 0 0 0 0 0 0.2584 -0.0957 2.6898 O 0 0 0 0 0 0 -2.1055 0.1582 1.8065 O 0 0 0 0 0 0 -0.8932 -2.1552 1.5100 C 0 0 0 0 0 0 -1.4720 -2.6745 2.8334 C 0 0 0 0 0 0 -1.7630 -4.1846 2.8393 C 0 0 0 0 0 0 -1.5889 -4.6505 5.2809 C 0 0 0 0 0 0 -2.3912 -4.9914 6.5494 C 0 0 0 0 0 0 -3.1462 -6.3174 6.3899 C 0 0 0 0 0 0 -4.0175 -6.2804 5.1277 C 0 0 0 0 0 0 -3.1826 -5.9158 3.8875 C 0 0 0 0 0 0 0.5667 5.5459 -0.6290 H 0 0 0 0 0 0 2.4402 4.0038 -1.1697 H 0 0 0 0 0 0 2.1664 1.5672 -0.8974 H 0 0 0 0 0 0 -1.8991 2.2083 0.4669 H 0 0 0 0 0 0 -1.5971 4.6315 0.1863 H 0 0 0 0 0 0 0.9829 -0.2324 -0.0052 H 0 0 0 0 0 0 -2.7096 0.4050 -0.7250 H 0 0 0 0 0 0 -3.8978 -0.7012 -2.5862 H 0 0 0 0 0 0 -2.6754 -2.2258 -4.1257 H 0 0 0 0 0 0 -0.2437 -2.6295 -3.8022 H 0 0 0 0 0 0 0.9671 -1.5309 -1.9503 H 0 0 0 0 0 0 -1.5496 -2.3552 0.6621 H 0 0 0 0 0 0 0.0951 -2.5560 1.2895 H 0 0 0 0 0 0 -0.7783 -2.4077 3.6317 H 0 0 0 0 0 0 -2.3940 -2.1285 3.0426 H 0 0 0 0 0 0 -2.3907 -4.4068 1.9741 H 0 0 0 0 0 0 -0.8432 -4.7575 2.7059 H 0 0 0 0 0 0 -0.7906 -5.3821 5.1399 H 0 0 0 0 0 0 -1.1028 -3.6860 5.4298 H 0 0 0 0 0 0 -3.0965 -4.1893 6.7751 H 0 0 0 0 0 0 -1.7206 -5.0509 7.4089 H 0 0 0 0 0 0 -3.7637 -6.5084 7.2698 H 0 0 0 0 0 0 -2.4373 -7.1456 6.3302 H 0 0 0 0 0 0 -4.8291 -5.5625 5.2601 H 0 0 0 0 0 0 -4.4962 -7.2509 4.9825 H 0 0 0 0 0 0 -3.8452 -5.8566 3.0218 H 0 0 0 0 0 0 -2.4626 -6.7093 3.6766 H 0 0 0 0 0 0 -2.4670 -4.6230 4.0758 N 0 3 0 0 0 0 -3.1856 -3.9342 4.2565 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01665083 > 52.6185 > 6.34769e-05 > 1 > ZINC01665083-254 $$$$ ZINC01665714 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.9439 4.2273 -0.3805 C 0 0 0 0 0 0 1.9289 3.2289 -0.4965 C 0 0 0 0 0 0 1.5698 1.8699 -0.4132 C 0 0 0 0 0 0 0.2213 1.4974 -0.2084 C 0 0 0 0 0 0 -0.7625 2.5072 -0.1033 C 0 0 0 0 0 0 -0.4021 3.8655 -0.1865 C 0 0 0 0 0 0 -0.1496 0.0186 -0.1050 C 0 0 0 0 0 0 -0.9773 -0.4889 -1.2874 C 0 0 0 0 0 0 -2.3645 -0.2323 -1.3957 C 0 0 0 0 0 0 -3.0957 -0.7072 -2.5013 C 0 0 0 0 0 0 -2.4492 -1.4385 -3.5143 C 0 0 0 0 0 0 -1.0685 -1.6917 -3.4221 C 0 0 0 0 0 0 -0.3365 -1.2178 -2.3165 C 0 0 0 0 0 0 -0.9172 -0.3795 1.5508 S 0 0 0 0 0 0 -2.2099 0.2987 1.7223 O 0 0 0 0 0 0 -0.8210 -1.8214 1.8121 O 0 0 0 0 0 0 0.2018 0.4167 2.7619 C 0 0 0 0 0 0 -0.3501 0.1507 4.1690 C 0 0 0 0 0 0 0.4442 0.8324 5.2943 C 0 0 0 0 0 0 -0.2207 -0.7658 7.1070 C 0 0 0 0 0 0 -0.2879 -0.6634 8.6283 C 0 0 0 0 0 0 0.5717 0.5609 8.9272 C 0 0 0 0 0 0 0.3835 1.4737 7.7077 C 0 0 0 0 0 0 1.2177 5.2702 -0.4582 H 0 0 0 0 0 0 2.9596 3.5084 -0.6651 H 0 0 0 0 0 0 2.3413 1.1209 -0.5222 H 0 0 0 0 0 0 -1.8036 2.2510 0.0345 H 0 0 0 0 0 0 -1.1620 4.6311 -0.1159 H 0 0 0 0 0 0 0.7709 -0.5616 -0.1074 H 0 0 0 0 0 0 -2.8907 0.3307 -0.6400 H 0 0 0 0 0 0 -4.1554 -0.5081 -2.5737 H 0 0 0 0 0 0 -3.0113 -1.8012 -4.3631 H 0 0 0 0 0 0 -0.5712 -2.2486 -4.2035 H 0 0 0 0 0 0 0.7239 -1.4197 -2.2742 H 0 0 0 0 0 0 1.1969 0.0020 2.6075 H 0 0 0 0 0 0 0.2235 1.4798 2.5186 H 0 0 0 0 0 0 -1.3875 0.4893 4.2018 H 0 0 0 0 0 0 -0.3826 -0.9291 4.3250 H 0 0 0 0 0 0 1.4728 0.4666 5.3127 H 0 0 0 0 0 0 0.4968 1.9035 5.0889 H 0 0 0 0 0 0 -1.0610 -1.3268 6.6937 H 0 0 0 0 0 0 0.6976 -1.2832 6.8204 H 0 0 0 0 0 0 0.0683 -1.5647 9.1308 H 0 0 0 0 0 0 -1.3159 -0.4895 8.9521 H 0 0 0 0 0 0 1.6189 0.2627 9.0088 H 0 0 0 0 0 0 0.2996 1.0469 9.8661 H 0 0 0 0 0 0 1.3339 1.9316 7.4253 H 0 0 0 0 0 0 -0.3110 2.2845 7.9350 H 0 0 0 0 0 0 -0.1909 0.6355 6.6232 N 0 3 0 0 0 0 -1.1569 0.9258 6.5381 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01665714 > 61.5698 > 8.71448e-05 > 1 > ZINC01665714-255 $$$$ ZINC01665803 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.6103 1.8077 -3.5245 C 0 0 0 0 0 0 2.1239 1.5736 -2.0911 C 0 0 0 0 0 0 1.2747 3.6757 -1.0170 C 0 0 0 0 0 0 2.6548 4.2921 -0.7328 C 0 0 0 0 0 0 -0.1103 1.6343 -0.9440 C 0 0 0 0 0 0 -0.1891 0.1006 -0.7310 C 0 0 0 0 0 0 -1.6328 -0.3837 -0.5307 C 0 0 0 0 0 0 -2.5412 0.4378 -0.5780 O 0 0 0 0 0 0 -1.8228 -1.8339 -0.3039 C 0 0 0 0 0 0 -0.8687 -2.8883 -0.4010 C 0 0 0 0 0 0 -1.5356 -4.0523 -0.1489 C 0 0 0 0 0 0 -2.8421 -3.7913 0.1027 O 0 0 0 0 0 0 -3.0152 -2.4439 0.0192 C 0 0 0 0 0 0 -4.3754 -1.9926 0.2936 C 0 0 0 0 0 0 -4.6325 -0.9197 1.1772 C 0 0 0 0 0 0 -5.9535 -0.5110 1.4435 C 0 0 0 0 0 0 -7.0332 -1.1770 0.8356 C 0 0 0 0 0 0 -6.7900 -2.2547 -0.0351 C 0 0 0 0 0 0 -5.4687 -2.6618 -0.3006 C 0 0 0 0 0 0 -1.1009 -5.4437 -0.1130 C 0 0 0 0 0 0 0.2363 -5.7929 -0.4151 C 0 0 0 0 0 0 0.6532 -7.1377 -0.3804 C 0 0 0 0 0 0 -0.2618 -8.1511 -0.0431 C 0 0 0 0 0 0 -1.5941 -7.8176 0.2592 C 0 0 0 0 0 0 -2.0104 -6.4732 0.2242 C 0 0 0 0 0 0 0.6214 1.3800 -3.6908 H 0 0 0 0 0 0 1.5712 2.8656 -3.7853 H 0 0 0 0 0 0 2.2795 1.3352 -4.2455 H 0 0 0 0 0 0 3.1455 1.9462 -2.0124 H 0 0 0 0 0 0 2.2165 0.5014 -1.9163 H 0 0 0 0 0 0 0.8724 4.0653 -1.9535 H 0 0 0 0 0 0 0.5968 4.0285 -0.2371 H 0 0 0 0 0 0 3.0956 3.9049 0.1868 H 0 0 0 0 0 0 3.3618 4.1304 -1.5470 H 0 0 0 0 0 0 2.5672 5.3735 -0.6133 H 0 0 0 0 0 0 -0.6717 1.9183 -1.8366 H 0 0 0 0 0 0 -0.6211 2.1206 -0.1095 H 0 0 0 0 0 0 0.2179 -0.4305 -1.5912 H 0 0 0 0 0 0 0.3897 -0.1954 0.1443 H 0 0 0 0 0 0 0.1805 -2.8218 -0.6398 H 0 0 0 0 0 0 -3.8206 -0.3999 1.6637 H 0 0 0 0 0 0 -6.1422 0.3111 2.1188 H 0 0 0 0 0 0 -8.0473 -0.8667 1.0417 H 0 0 0 0 0 0 -7.6193 -2.7724 -0.4959 H 0 0 0 0 0 0 -5.3032 -3.4973 -0.9669 H 0 0 0 0 0 0 0.9623 -5.0390 -0.6790 H 0 0 0 0 0 0 1.6762 -7.3969 -0.6130 H 0 0 0 0 0 0 0.0563 -9.1832 -0.0161 H 0 0 0 0 0 0 -2.2986 -8.5953 0.5186 H 0 0 0 0 0 0 -3.0410 -6.2465 0.4619 H 0 0 0 0 0 0 1.2763 2.1832 -1.0209 N 0 3 0 0 0 0 1.7173 1.9302 -0.1462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01665803 > 41.2356 > 9.81639e-05 > 1 > ZINC01665803-256 $$$$ ZINC01665957 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.7484 1.9023 6.9096 C 0 0 0 0 0 0 -0.1008 2.3568 5.7335 C 0 0 0 0 0 0 -0.6394 3.4603 5.7093 O 0 0 0 0 0 0 -0.1861 1.4356 4.7596 O 0 0 0 0 0 0 -0.9498 1.7155 3.5984 C 0 0 2 0 0 0 -0.9779 2.7899 3.4050 H 0 0 0 0 0 0 -2.3849 1.1914 3.7691 C 0 0 0 0 0 0 -3.1710 1.3634 2.4612 C 0 0 0 0 0 0 -2.4448 0.6985 1.2771 C 0 0 0 0 0 0 -0.2698 1.0322 2.3946 C 0 0 0 0 0 0 -0.3370 0.6637 -0.0474 C 0 0 0 0 0 0 -0.8372 1.2749 -1.3657 C 0 0 0 0 0 0 -0.0367 0.8072 -2.5930 C 0 0 0 0 0 0 -0.5724 1.4225 -3.8074 N 0 0 0 0 0 0 -1.6373 0.8315 -4.4055 C 0 0 0 0 0 0 -1.6164 -0.5378 -4.7547 C 0 0 0 0 0 0 -2.7506 -1.1451 -5.3289 C 0 0 0 0 0 0 -3.9169 -0.3903 -5.5581 C 0 0 0 0 0 0 -3.9447 0.9773 -5.2252 C 0 0 0 0 0 0 -2.8088 1.5889 -4.6613 C 0 0 0 0 0 0 -2.8577 3.3188 -4.2872 S 0 0 0 0 0 0 -1.1285 3.6967 -4.3339 C 0 0 0 0 0 0 -0.1647 2.6787 -4.1185 C 0 0 0 0 0 0 1.2078 3.0049 -4.2040 C 0 0 0 0 0 0 1.6112 4.3267 -4.4783 C 0 0 0 0 0 0 0.6472 5.3352 -4.6680 C 0 0 0 0 0 0 -0.7228 5.0189 -4.5970 C 0 0 0 0 0 0 1.7698 1.7007 6.5880 H 0 0 0 0 0 0 0.7756 2.6765 7.6769 H 0 0 0 0 0 0 0.3346 0.9958 7.3508 H 0 0 0 0 0 0 -2.3668 0.1389 4.0570 H 0 0 0 0 0 0 -2.8861 1.7240 4.5794 H 0 0 0 0 0 0 -4.1688 0.9353 2.5727 H 0 0 0 0 0 0 -3.3204 2.4257 2.2594 H 0 0 0 0 0 0 -3.0192 0.8861 0.3692 H 0 0 0 0 0 0 -2.4269 -0.3851 1.4125 H 0 0 0 0 0 0 -0.1401 -0.0333 2.5952 H 0 0 0 0 0 0 0.7304 1.4520 2.2736 H 0 0 0 0 0 0 -0.4211 -0.4246 -0.0711 H 0 0 0 0 0 0 0.7286 0.8856 0.0378 H 0 0 0 0 0 0 -1.8856 1.0252 -1.5298 H 0 0 0 0 0 0 -0.7871 2.3636 -1.3080 H 0 0 0 0 0 0 1.0174 1.0552 -2.4661 H 0 0 0 0 0 0 -0.0699 -0.2803 -2.6629 H 0 0 0 0 0 0 -0.7272 -1.1305 -4.6019 H 0 0 0 0 0 0 -2.7236 -2.1906 -5.6018 H 0 0 0 0 0 0 -4.7852 -0.8552 -6.0039 H 0 0 0 0 0 0 -4.8320 1.5627 -5.4179 H 0 0 0 0 0 0 1.9628 2.2438 -4.0776 H 0 0 0 0 0 0 2.6627 4.5664 -4.5513 H 0 0 0 0 0 0 0.9570 6.3483 -4.8839 H 0 0 0 0 0 0 -1.4642 5.7874 -4.7611 H 0 0 0 0 0 0 -1.0514 1.2124 1.1378 N 0 3 1 0 0 0 -1.1216 2.2104 0.9830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 53 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01665957 > 5_R_4_10_7_6 > 53_R_10_11_9_54 > 53.3214 > 5.10498e-05 > 1 > 5_R_4_10_7_6 > 53_R_10_11_9_54 > 5_R_4_10_7_6 > 53_R_10_11_9_54 > ZINC01665957-257 $$$$ ZINC01666334 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.4682 -0.6174 7.5803 C 0 0 0 0 0 0 -4.8686 0.6647 7.1606 C 0 0 0 0 0 0 -4.5576 1.1119 5.8622 C 0 0 0 0 0 0 -3.8304 0.2817 4.9788 C 0 0 0 0 0 0 -3.4589 -1.0151 5.3969 C 0 0 0 0 0 0 -3.7686 -1.4591 6.6961 C 0 0 0 0 0 0 -3.4822 0.7558 3.5745 C 0 0 0 0 0 0 -2.2116 1.6466 3.4596 C 0 0 2 0 0 0 -2.2089 2.0061 2.4315 H 0 0 0 0 0 0 -0.9179 0.8428 3.6680 C 0 0 0 0 0 0 -0.5807 0.3058 4.9343 C 0 0 0 0 0 0 0.6231 -0.4000 5.1172 C 0 0 0 0 0 0 1.5084 -0.5726 4.0385 C 0 0 0 0 0 0 1.1905 -0.0362 2.7779 C 0 0 0 0 0 0 -0.0147 0.6722 2.5910 C 0 0 0 0 0 0 -0.3208 1.1922 1.3624 O 0 0 0 0 0 0 0.5458 2.2317 0.9325 C 0 0 0 0 0 0 -0.2836 3.2210 0.1043 C 0 0 0 0 0 0 -1.1053 4.0156 0.9492 O 0 0 0 0 0 0 -3.3275 3.8388 3.8504 C 0 0 0 0 0 0 -3.5083 5.0012 4.8416 C 0 0 0 0 0 0 -2.1886 5.7505 5.0499 C 0 0 0 0 0 0 -1.0950 4.7663 5.4771 C 0 0 0 0 0 0 -0.9716 3.5960 4.4841 C 0 0 0 0 0 0 -4.7144 -0.9645 8.5745 H 0 0 0 0 0 0 -5.4315 1.2949 7.8355 H 0 0 0 0 0 0 -4.9118 2.0850 5.5588 H 0 0 0 0 0 0 -2.9238 -1.6781 4.7299 H 0 0 0 0 0 0 -3.4770 -2.4510 7.0134 H 0 0 0 0 0 0 -4.3563 1.2558 3.1589 H 0 0 0 0 0 0 -3.3507 -0.1192 2.9349 H 0 0 0 0 0 0 -1.2330 0.4292 5.7863 H 0 0 0 0 0 0 0.8695 -0.8142 6.0856 H 0 0 0 0 0 0 2.4306 -1.1203 4.1762 H 0 0 0 0 0 0 1.8718 -0.1797 1.9511 H 0 0 0 0 0 0 1.3294 1.7923 0.3137 H 0 0 0 0 0 0 1.0375 2.7451 1.7619 H 0 0 0 0 0 0 0.3884 3.8843 -0.4428 H 0 0 0 0 0 0 -0.8881 2.6979 -0.6387 H 0 0 0 0 0 0 -1.4560 4.7157 0.4123 H 0 0 0 0 0 0 -3.0609 4.2316 2.8675 H 0 0 0 0 0 0 -4.2917 3.3493 3.7279 H 0 0 0 0 0 0 -3.8802 4.6285 5.7977 H 0 0 0 0 0 0 -4.2674 5.6922 4.4703 H 0 0 0 0 0 0 -2.3099 6.5326 5.8017 H 0 0 0 0 0 0 -1.8954 6.2545 4.1269 H 0 0 0 0 0 0 -1.3092 4.3864 6.4777 H 0 0 0 0 0 0 -0.1397 5.2892 5.5527 H 0 0 0 0 0 0 -0.1912 2.9410 4.8687 H 0 0 0 0 0 0 -0.6156 3.9597 3.5197 H 0 0 0 0 0 0 -2.2757 2.8818 4.3071 N 0 3 0 0 0 0 -2.5413 2.5451 5.2221 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 51 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01666334 > 8_R_51_10_7_9 > 47.7395 > 4.7502e-05 > 1 > 8_R_51_10_7_9 > 8_R_51_10_7_9 > ZINC01666334-258 $$$$ ZINC01666343 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.4569 1.6986 -3.9602 C 0 0 0 0 0 0 -0.8668 1.3753 -3.6070 C 0 0 0 0 0 0 -1.7070 2.3563 -3.0474 C 0 0 0 0 0 0 -1.2216 3.6654 -2.8343 C 0 0 0 0 0 0 0.1015 3.9899 -3.2038 C 0 0 0 0 0 0 0.9388 3.0063 -3.7633 C 0 0 0 0 0 0 -2.1056 4.7082 -2.1733 C 0 0 0 0 0 0 -1.6730 4.9561 -0.7077 C 0 0 1 0 0 0 -0.6878 5.4139 -0.8153 H 0 0 0 0 0 0 -2.4680 6.0287 0.0503 C 0 0 0 0 0 0 -3.7537 6.4531 -0.3683 C 0 0 0 0 0 0 -4.4567 7.4344 0.3560 C 0 0 0 0 0 0 -3.8800 8.0181 1.4975 C 0 0 0 0 0 0 -2.5931 7.6284 1.9073 C 0 0 0 0 0 0 -1.8897 6.6463 1.1847 C 0 0 0 0 0 0 -0.1638 3.5943 0.6964 C 0 0 0 0 0 0 0.1569 2.2043 1.2525 C 0 0 0 0 0 0 -0.9179 1.7915 2.2515 C 0 0 0 0 0 0 -2.2805 1.8086 1.5589 C 0 0 0 0 0 0 -2.6283 3.1711 0.8987 C 0 0 2 0 0 0 -2.7662 3.9032 1.6970 H 0 0 0 0 0 0 -3.9692 3.0076 0.1305 C 0 0 0 0 0 0 -5.1803 2.7187 1.0352 C 0 0 0 0 0 0 -6.5175 2.7446 0.2832 C 0 0 0 0 0 0 -7.5341 2.4719 1.2174 O 0 0 0 0 0 0 1.0979 0.9474 -4.4016 H 0 0 0 0 0 0 -1.2383 0.3747 -3.7826 H 0 0 0 0 0 0 -2.7260 2.0897 -2.8028 H 0 0 0 0 0 0 0.4867 4.9922 -3.0729 H 0 0 0 0 0 0 1.9501 3.2550 -4.0558 H 0 0 0 0 0 0 -3.1417 4.3851 -2.2576 H 0 0 0 0 0 0 -2.0377 5.6368 -2.7438 H 0 0 0 0 0 0 -4.2323 6.0478 -1.2472 H 0 0 0 0 0 0 -5.4398 7.7496 0.0334 H 0 0 0 0 0 0 -4.4193 8.7757 2.0500 H 0 0 0 0 0 0 -2.1445 8.0943 2.7744 H 0 0 0 0 0 0 -0.8951 6.3916 1.5172 H 0 0 0 0 0 0 -0.1219 4.3216 1.5070 H 0 0 0 0 0 0 0.6257 3.8609 -0.0090 H 0 0 0 0 0 0 1.1324 2.2137 1.7428 H 0 0 0 0 0 0 0.2284 1.4732 0.4448 H 0 0 0 0 0 0 -0.7070 0.7948 2.6438 H 0 0 0 0 0 0 -0.9209 2.4659 3.1101 H 0 0 0 0 0 0 -2.3089 1.0119 0.8130 H 0 0 0 0 0 0 -3.0307 1.5442 2.3051 H 0 0 0 0 0 0 -4.2187 3.9097 -0.4132 H 0 0 0 0 0 0 -3.8853 2.2197 -0.6193 H 0 0 0 0 0 0 -5.0791 1.7430 1.5111 H 0 0 0 0 0 0 -5.2169 3.4528 1.8424 H 0 0 0 0 0 0 -6.6969 3.7195 -0.1732 H 0 0 0 0 0 0 -6.5396 1.9941 -0.5088 H 0 0 0 0 0 0 -8.3775 2.4682 0.7845 H 0 0 0 0 0 0 -1.4971 3.6513 0.0234 N 0 3 1 0 0 0 -1.4152 2.9744 -0.7250 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 53 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 53 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01666343 > 8_S_53_10_7_9 > 20_R_53_22_19_21 > 53_S_8_20_16_54 > 55.1828 > 9.37196e-05 > 1 > 8_S_53_10_7_9 > 20_R_53_22_19_21 > 53_S_8_20_16_54 > 8_S_53_10_7_9 > 20_R_53_22_19_21 > 53_S_8_20_16_54 > ZINC01666343-259 $$$$ ZINC01667691 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.8453 -1.2780 -5.1463 C 0 0 0 0 0 0 4.6211 -0.5122 -4.0736 C 0 0 0 0 0 0 4.0427 -0.8021 -2.8107 O 0 0 0 0 0 0 4.7154 -0.1642 -1.7319 C 0 0 0 0 0 0 3.8886 -0.4680 -0.4631 C 0 0 1 0 0 0 4.4961 -0.2803 0.4245 H 0 0 0 0 0 0 2.6931 0.4877 -0.3605 C 0 0 0 0 0 0 2.9276 1.8660 -0.1521 C 0 0 0 0 0 0 1.8531 2.7719 -0.0755 C 0 0 0 0 0 0 0.5311 2.3086 -0.1990 C 0 0 0 0 0 0 0.2829 0.9369 -0.3856 C 0 0 0 0 0 0 1.3580 0.0275 -0.4571 C 0 0 0 0 0 0 1.0832 -1.4494 -0.6019 C 0 0 0 0 0 0 2.1899 -2.2529 0.0809 C 0 0 0 0 0 0 4.5948 -2.8313 -0.0617 C 0 0 0 0 0 0 4.4617 -4.1800 -0.7449 C 0 0 0 0 0 0 4.1488 -5.3051 -0.0792 C 0 0 0 0 0 0 4.0107 -6.5276 -0.7119 N 0 0 0 0 0 0 4.1723 -6.7046 -2.0385 C 0 0 0 0 0 0 4.0021 -7.9811 -2.6098 C 0 0 0 0 0 0 4.1683 -8.1601 -3.9969 C 0 0 0 0 0 0 4.5054 -7.0651 -4.8158 C 0 0 0 0 0 0 4.6780 -5.7874 -4.2494 C 0 0 0 0 0 0 4.5124 -5.6020 -2.8612 C 0 0 0 0 0 0 4.7043 -4.2202 -2.2508 C 0 0 0 0 0 0 2.7940 -0.9879 -5.1548 H 0 0 0 0 0 0 4.2502 -1.0731 -6.1382 H 0 0 0 0 0 0 3.8963 -2.3549 -4.9859 H 0 0 0 0 0 0 4.5751 0.5597 -4.2745 H 0 0 0 0 0 0 5.6714 -0.8084 -4.0911 H 0 0 0 0 0 0 4.8264 0.9087 -1.8985 H 0 0 0 0 0 0 5.7218 -0.5768 -1.6498 H 0 0 0 0 0 0 3.9330 2.2500 -0.0515 H 0 0 0 0 0 0 2.0400 3.8258 0.0783 H 0 0 0 0 0 0 -0.2937 3.0056 -0.1408 H 0 0 0 0 0 0 -0.7390 0.5918 -0.4635 H 0 0 0 0 0 0 0.1176 -1.6914 -0.1542 H 0 0 0 0 0 0 1.0123 -1.6973 -1.6622 H 0 0 0 0 0 0 1.9753 -3.3160 -0.0374 H 0 0 0 0 0 0 2.1974 -2.0487 1.1534 H 0 0 0 0 0 0 5.5819 -2.4389 -0.3069 H 0 0 0 0 0 0 4.5700 -2.9443 1.0240 H 0 0 0 0 0 0 3.9773 -5.3403 0.9888 H 0 0 0 0 0 0 3.8045 -7.3545 -0.1645 H 0 0 0 0 0 0 3.7443 -8.8319 -1.9959 H 0 0 0 0 0 0 4.0384 -9.1402 -4.4335 H 0 0 0 0 0 0 4.6342 -7.2085 -5.8797 H 0 0 0 0 0 0 4.9408 -4.9559 -4.8869 H 0 0 0 0 0 0 4.0237 -3.5353 -2.7551 H 0 0 0 0 0 0 5.7217 -3.8881 -2.4600 H 0 0 0 0 0 0 3.5123 -1.9148 -0.5048 N 0 3 2 0 0 0 3.4044 -2.0577 -1.5041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 51 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 51 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01667691 > 5_R_51_4_7_6 > 51_R_5_15_14_52 > 38.7602 > 8.9318e-05 > 1 > 5_R_51_4_7_6 > 51_R_5_15_14_52 > 5_R_51_4_7_6 > 51_R_5_15_14_52 > ZINC01667691-260 $$$$ ZINC01669896 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 12.8425 -7.3211 -2.6942 C 0 0 0 0 0 0 12.3112 -5.9610 -2.2035 C 0 0 0 0 0 0 10.2149 -6.0103 -3.5987 C 0 0 0 0 0 0 10.7395 -5.0164 -4.6470 C 0 0 0 0 0 0 10.1079 -6.5700 -1.1757 C 0 0 0 0 0 0 10.1206 -5.8361 0.1885 C 0 0 0 0 0 0 9.1358 -4.8130 0.2639 O 0 0 0 0 0 0 9.3460 -3.6161 -0.3120 C 0 0 0 0 0 0 10.3276 -3.3972 -1.0278 O 0 0 0 0 0 0 8.2572 -2.6332 -0.0641 C 0 0 0 0 0 0 8.3214 -1.3653 -0.6834 C 0 0 0 0 0 0 7.2986 -0.4178 -0.4894 C 0 0 0 0 0 0 6.1848 -0.7237 0.3269 C 0 0 0 0 0 0 6.1304 -1.9791 0.9671 C 0 0 0 0 0 0 7.1527 -2.9289 0.7703 C 0 0 0 0 0 0 5.1260 0.1919 0.5676 N 0 0 0 0 0 0 4.7139 1.2167 -0.1976 C 0 0 0 0 0 0 5.1499 1.4683 -1.3199 O 0 0 0 0 0 0 3.5646 1.9974 0.3718 C 0 0 0 0 0 0 2.5782 2.5225 -0.4922 C 0 0 0 0 0 0 1.4985 3.2659 0.0235 C 0 0 0 0 0 0 1.4027 3.4999 1.4082 C 0 0 0 0 0 0 2.3906 2.9974 2.2761 C 0 0 0 0 0 0 3.4704 2.2529 1.7611 C 0 0 0 0 0 0 12.4460 -8.1601 -2.1229 H 0 0 0 0 0 0 12.6223 -7.4951 -3.7477 H 0 0 0 0 0 0 13.9285 -7.3580 -2.5949 H 0 0 0 0 0 0 12.7659 -5.1645 -2.7944 H 0 0 0 0 0 0 12.6613 -5.7855 -1.1857 H 0 0 0 0 0 0 10.3496 -7.0365 -3.9442 H 0 0 0 0 0 0 9.1366 -5.8596 -3.5210 H 0 0 0 0 0 0 11.7888 -5.1846 -4.8913 H 0 0 0 0 0 0 10.1820 -5.1182 -5.5795 H 0 0 0 0 0 0 10.6270 -3.9825 -4.3170 H 0 0 0 0 0 0 10.5474 -7.5606 -1.0597 H 0 0 0 0 0 0 9.0669 -6.7489 -1.4505 H 0 0 0 0 0 0 11.1091 -5.4461 0.4352 H 0 0 0 0 0 0 9.8783 -6.5550 0.9719 H 0 0 0 0 0 0 9.1567 -1.1026 -1.3175 H 0 0 0 0 0 0 7.3881 0.5438 -0.9751 H 0 0 0 0 0 0 5.2949 -2.2297 1.6055 H 0 0 0 0 0 0 7.0691 -3.8832 1.2699 H 0 0 0 0 0 0 4.5608 0.0335 1.3858 H 0 0 0 0 0 0 2.6507 2.3540 -1.5581 H 0 0 0 0 0 0 0.7470 3.6615 -0.6449 H 0 0 0 0 0 0 0.5766 4.0746 1.8026 H 0 0 0 0 0 0 2.3227 3.1926 3.3370 H 0 0 0 0 0 0 4.2301 1.8977 2.4421 H 0 0 0 0 0 0 10.8254 -5.8218 -2.2525 N 0 3 0 0 0 0 10.6577 -4.8389 -2.0341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01669896 > 37.4776 > 8.95028e-05 > 1 > ZINC01669896-261 $$$$ ZINC01672759 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 2.4700 3.0323 2.2508 C 0 0 0 0 0 0 1.5096 2.1273 1.4615 C 0 0 0 0 0 0 -0.2356 1.9213 -0.2713 C 0 0 0 0 0 0 -1.0185 2.6131 -1.3996 C 0 0 0 0 0 0 -0.1904 3.9916 1.1762 C 0 0 0 0 0 0 -1.4062 3.5968 2.0529 C 0 0 2 0 0 0 -2.0248 2.8809 1.5115 H 0 0 0 0 0 0 -2.3094 4.8093 2.3577 C 0 0 0 0 0 0 -3.5066 4.4416 3.2158 C 0 0 0 0 0 0 -4.6420 3.8416 2.6294 C 0 0 0 0 0 0 -5.7399 3.4748 3.4311 C 0 0 0 0 0 0 -5.7090 3.7070 4.8192 C 0 0 0 0 0 0 -4.5812 4.3107 5.4067 C 0 0 0 0 0 0 -3.4828 4.6800 4.6075 C 0 0 0 0 0 0 -0.9561 3.0807 3.2997 O 0 0 0 0 0 0 -1.2755 1.8241 3.6708 C 0 0 0 0 0 0 -1.7229 0.9911 2.8827 O 0 0 0 0 0 0 -0.9463 1.5322 5.0937 C 0 0 0 0 0 0 -0.4368 2.5259 5.9635 C 0 0 0 0 0 0 -0.1396 2.2158 7.3061 C 0 0 0 0 0 0 -0.3443 0.9111 7.8109 C 0 0 0 0 0 0 -0.8558 -0.0782 6.9404 C 0 0 0 0 0 0 -1.1544 0.2287 5.5976 C 0 0 0 0 0 0 -0.0300 0.5890 9.2187 N 0 3 0 0 0 0 -0.2219 -0.5588 9.6052 O 0 0 0 0 0 0 0.4142 1.4852 9.9288 O 0 5 0 0 0 0 1.9589 3.6036 3.0264 H 0 0 0 0 0 0 3.2227 2.4291 2.7613 H 0 0 0 0 0 0 3.0032 3.7289 1.6026 H 0 0 0 0 0 0 2.1175 1.4566 0.8510 H 0 0 0 0 0 0 0.9658 1.4767 2.1440 H 0 0 0 0 0 0 0.4346 1.1930 -0.7324 H 0 0 0 0 0 0 -0.9131 1.3375 0.3535 H 0 0 0 0 0 0 -1.4958 1.8686 -2.0392 H 0 0 0 0 0 0 -1.8157 3.2549 -1.0240 H 0 0 0 0 0 0 -0.3683 3.2127 -2.0382 H 0 0 0 0 0 0 0.4681 4.6578 1.7329 H 0 0 0 0 0 0 -0.5523 4.6149 0.3580 H 0 0 0 0 0 0 -1.7374 5.5915 2.8591 H 0 0 0 0 0 0 -2.6764 5.2498 1.4297 H 0 0 0 0 0 0 -4.6867 3.6570 1.5657 H 0 0 0 0 0 0 -6.6109 3.0167 2.9836 H 0 0 0 0 0 0 -6.5536 3.4270 5.4335 H 0 0 0 0 0 0 -4.5631 4.4923 6.4723 H 0 0 0 0 0 0 -2.6254 5.1418 5.0762 H 0 0 0 0 0 0 -0.2740 3.5381 5.6230 H 0 0 0 0 0 0 0.2457 2.9878 7.9579 H 0 0 0 0 0 0 -1.0251 -1.0816 7.3064 H 0 0 0 0 0 0 -1.5520 -0.5484 4.9586 H 0 0 0 0 0 0 0.5767 2.8608 0.5559 N 0 3 0 0 0 0 1.1960 3.3106 -0.1062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 50 51 1 0 0 0 M CHG 3 24 1 26 -1 50 1 M END > ZINC01672759 > 6_S_15_5_8_7 > 51.3718 > 9.3981e-05 > 1 > 6_S_15_5_8_7 > 6_S_15_5_8_7 > ZINC01672759-262 $$$$ ZINC01672761 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 4.5684 4.7999 -3.1220 C 0 0 0 0 0 0 3.9452 3.4242 -2.8327 C 0 0 0 0 0 0 1.9165 2.0181 -2.9179 C 0 0 0 0 0 0 0.4001 1.9235 -3.1539 C 0 0 0 0 0 0 1.7437 4.4105 -2.0733 C 0 0 0 0 0 0 2.0728 4.3780 -0.5576 C 0 0 1 0 0 0 3.1533 4.3289 -0.4206 H 0 0 0 0 0 0 1.6098 5.6650 0.1544 C 0 0 0 0 0 0 1.9527 5.6669 1.6332 C 0 0 0 0 0 0 0.9647 5.3540 2.5922 C 0 0 0 0 0 0 1.2910 5.3316 3.9616 C 0 0 0 0 0 0 2.6030 5.6250 4.3786 C 0 0 0 0 0 0 3.5892 5.9441 3.4262 C 0 0 0 0 0 0 3.2660 5.9666 2.0559 C 0 0 0 0 0 0 1.4056 3.2869 0.0697 O 0 0 0 0 0 0 2.1186 2.2820 0.5902 C 0 0 0 0 0 0 3.3057 2.0955 0.3316 O 0 0 0 0 0 0 1.2730 1.4971 1.3516 N 0 0 0 0 0 0 1.5779 0.3107 2.0699 C 0 0 0 0 0 0 0.4899 -0.4524 2.5456 C 0 0 0 0 0 0 0.7111 -1.6375 3.2733 C 0 0 0 0 0 0 2.0244 -2.0675 3.5381 C 0 0 0 0 0 0 3.1157 -1.3078 3.0777 C 0 0 0 0 0 0 2.8973 -0.1224 2.3491 C 0 0 0 0 0 0 4.3274 5.5376 -2.3563 H 0 0 0 0 0 0 5.6568 4.7230 -3.1467 H 0 0 0 0 0 0 4.2538 5.1944 -4.0892 H 0 0 0 0 0 0 4.2752 3.0601 -1.8594 H 0 0 0 0 0 0 4.3524 2.7174 -3.5585 H 0 0 0 0 0 0 2.4078 1.4550 -3.7138 H 0 0 0 0 0 0 2.1835 1.4988 -2.0000 H 0 0 0 0 0 0 -0.1750 2.2958 -2.3056 H 0 0 0 0 0 0 0.0893 2.4653 -4.0480 H 0 0 0 0 0 0 0.1046 0.8819 -3.2905 H 0 0 0 0 0 0 0.6651 4.3665 -2.2203 H 0 0 0 0 0 0 2.0131 5.3960 -2.4543 H 0 0 0 0 0 0 2.0769 6.5382 -0.3028 H 0 0 0 0 0 0 0.5337 5.7987 0.0344 H 0 0 0 0 0 0 -0.0476 5.1261 2.2903 H 0 0 0 0 0 0 0.5353 5.0913 4.6963 H 0 0 0 0 0 0 2.8520 5.6092 5.4306 H 0 0 0 0 0 0 4.5943 6.1736 3.7515 H 0 0 0 0 0 0 4.0368 6.2161 1.3411 H 0 0 0 0 0 0 0.3201 1.8210 1.3979 H 0 0 0 0 0 0 -0.5271 -0.1408 2.3575 H 0 0 0 0 0 0 -0.1274 -2.2170 3.6324 H 0 0 0 0 0 0 2.1947 -2.9754 4.0997 H 0 0 0 0 0 0 4.1245 -1.6321 3.2897 H 0 0 0 0 0 0 3.7622 0.4382 2.0300 H 0 0 0 0 0 0 2.4566 3.4097 -2.9361 N 0 3 0 0 0 0 2.2688 3.7180 -3.8812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 50 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01672761 > 6_R_15_5_8_7 > 26.7786 > 7.99552e-05 > 1 > 6_R_15_5_8_7 > 6_R_15_5_8_7 > ZINC01672761-263 $$$$ ZINC01675860 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.6235 1.7007 7.1379 C 0 0 0 0 0 0 4.3656 2.0290 7.6819 C 0 0 0 0 0 0 3.2416 1.2315 7.3892 C 0 0 0 0 0 0 3.3776 0.1091 6.5492 C 0 0 0 0 0 0 4.6352 -0.2244 6.0092 C 0 0 0 0 0 0 5.7587 0.5734 6.3031 C 0 0 0 0 0 0 1.9697 -0.8845 6.1757 S 0 0 0 0 0 0 1.2491 -0.1074 4.7541 C 0 0 0 0 0 0 0.0374 -0.6270 4.2589 C 0 0 0 0 0 0 -0.5801 -0.0518 3.1314 C 0 0 0 0 0 0 0.0121 1.0530 2.4845 C 0 0 0 0 0 0 1.2282 1.5736 2.9788 C 0 0 0 0 0 0 1.8449 0.9988 4.1076 C 0 0 0 0 0 0 -0.6507 1.6632 1.2621 C 0 0 2 0 0 0 -1.7094 1.3962 1.2718 H 0 0 0 0 0 0 0.0090 1.1579 -0.0333 C 0 0 0 0 0 0 -0.6906 1.6698 -1.3087 C 0 0 0 0 0 0 1.2489 1.8571 -2.8528 C 0 0 0 0 0 0 1.8650 1.3334 -4.1635 C 0 0 0 0 0 0 0.9252 1.5031 -5.2150 O 0 0 0 0 0 0 -0.2725 0.7675 -5.0122 C 0 0 0 0 0 0 -0.9573 1.2772 -3.7303 C 0 0 0 0 0 0 -0.5600 3.0691 1.2638 O 0 0 0 0 0 0 6.4867 2.3095 7.3682 H 0 0 0 0 0 0 4.2638 2.8885 8.3288 H 0 0 0 0 0 0 2.2776 1.4788 7.8095 H 0 0 0 0 0 0 4.7378 -1.0925 5.3748 H 0 0 0 0 0 0 6.7254 0.3169 5.8942 H 0 0 0 0 0 0 -0.4207 -1.4719 4.7535 H 0 0 0 0 0 0 -1.5113 -0.4671 2.7743 H 0 0 0 0 0 0 1.6959 2.4195 2.4952 H 0 0 0 0 0 0 2.7732 1.4233 4.4583 H 0 0 0 0 0 0 -0.0007 0.0670 -0.0275 H 0 0 0 0 0 0 1.0577 1.4549 -0.0198 H 0 0 0 0 0 0 -1.7293 1.3357 -1.2788 H 0 0 0 0 0 0 -0.7266 2.7613 -1.3181 H 0 0 0 0 0 0 1.0941 2.9353 -2.9316 H 0 0 0 0 0 0 1.9609 1.7035 -2.0417 H 0 0 0 0 0 0 2.1518 0.2839 -4.0759 H 0 0 0 0 0 0 2.7709 1.8911 -4.4043 H 0 0 0 0 0 0 -0.0572 -0.3008 -4.9507 H 0 0 0 0 0 0 -0.9269 0.9109 -5.8730 H 0 0 0 0 0 0 -1.8653 0.6991 -3.5495 H 0 0 0 0 0 0 -1.2679 2.3146 -3.8724 H 0 0 0 0 0 0 -0.8617 3.3828 2.1079 H 0 0 0 0 0 0 -0.0461 1.1835 -2.5590 N 0 3 0 0 0 0 0.1489 0.2004 -2.4239 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 46 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01675860 > 14_S_23_11_16_15 > 40.0855 > 8.39683e-05 > 1 > 14_S_23_11_16_15 > 14_S_23_11_16_15 > ZINC01675860-264 $$$$ ZINC01677696 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.8326 -3.2959 1.1650 C 0 0 0 0 0 0 5.9327 -2.5478 2.4811 C 0 0 0 0 0 0 5.2818 -1.3190 2.7248 C 0 0 0 0 0 0 5.4924 -0.7868 4.0111 C 0 0 0 0 0 0 6.2415 -1.4016 4.9304 N 0 0 0 0 0 0 6.8211 -2.5537 4.6048 C 0 0 0 0 0 0 6.6818 -3.1409 3.4163 N 0 0 0 0 0 0 7.6581 -3.2293 5.6249 C 0 0 0 0 0 0 8.2931 -4.4633 5.3400 C 0 0 0 0 0 0 9.0887 -5.1064 6.3093 C 0 0 0 0 0 0 9.2610 -4.5240 7.5785 C 0 0 0 0 0 0 8.6376 -3.2985 7.8775 C 0 0 0 0 0 0 7.8422 -2.6563 6.9074 C 0 0 0 0 0 0 4.3773 -0.6306 1.7139 C 0 0 1 0 0 0 4.5940 -1.0201 0.7190 H 0 0 0 0 0 0 2.8880 -0.8441 2.0519 C 0 0 0 0 0 0 1.7843 -0.4931 -0.1527 C 0 0 0 0 0 0 1.0762 0.5523 -1.0319 C 0 0 0 0 0 0 -0.2146 1.0510 -0.3679 C 0 0 0 0 0 0 0.0842 1.5730 1.0443 C 0 0 0 0 0 0 0.8140 0.5132 1.8886 C 0 0 0 0 0 0 4.5682 0.7711 1.6464 O 0 0 0 0 0 0 6.2929 -2.7207 0.3618 H 0 0 0 0 0 0 6.3520 -4.2544 1.2206 H 0 0 0 0 0 0 4.7935 -3.4998 0.9101 H 0 0 0 0 0 0 5.0317 0.1425 4.3126 H 0 0 0 0 0 0 8.1734 -4.9249 4.3708 H 0 0 0 0 0 0 9.5680 -6.0471 6.0781 H 0 0 0 0 0 0 9.8718 -5.0164 8.3220 H 0 0 0 0 0 0 8.7702 -2.8495 8.8516 H 0 0 0 0 0 0 7.3728 -1.7154 7.1549 H 0 0 0 0 0 0 2.7331 -0.5876 3.1018 H 0 0 0 0 0 0 2.5939 -1.8901 1.9466 H 0 0 0 0 0 0 1.1696 -1.3925 -0.0789 H 0 0 0 0 0 0 2.7160 -0.7896 -0.6358 H 0 0 0 0 0 0 0.8463 0.1241 -2.0095 H 0 0 0 0 0 0 1.7427 1.3958 -1.2217 H 0 0 0 0 0 0 -0.6697 1.8383 -0.9720 H 0 0 0 0 0 0 -0.9466 0.2425 -0.3197 H 0 0 0 0 0 0 0.6874 2.4807 0.9814 H 0 0 0 0 0 0 -0.8464 1.8644 1.5351 H 0 0 0 0 0 0 0.1533 -0.3350 2.0786 H 0 0 0 0 0 0 1.0599 0.9453 2.8606 H 0 0 0 0 0 0 5.4787 0.9599 1.4349 H 0 0 0 0 0 0 2.0511 0.0434 1.2093 N 0 3 0 0 0 0 2.6653 0.8495 1.1121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 45 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01677696 > 14_S_22_16_3_15 > -37.3241 > 5.7566e-05 > 1 > 14_S_22_16_3_15 > 14_S_22_16_3_15 > ZINC01677696-265 $$$$ ZINC01683406 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.7781 4.1259 -0.0168 C 0 0 0 0 0 0 1.7337 3.1221 -0.2624 C 0 0 0 0 0 0 1.3541 1.7660 -0.2407 C 0 0 0 0 0 0 0.0167 1.4011 0.0297 C 0 0 0 0 0 0 -0.9387 2.4172 0.2704 C 0 0 0 0 0 0 -0.5585 3.7730 0.2478 C 0 0 0 0 0 0 -0.3661 -0.0805 0.0452 C 0 0 0 0 0 0 -0.9981 -0.5375 -1.2705 C 0 0 0 0 0 0 -2.2500 -0.0408 -1.7029 C 0 0 0 0 0 0 -2.8044 -0.4686 -2.9246 C 0 0 0 0 0 0 -2.1114 -1.3934 -3.7277 C 0 0 0 0 0 0 -0.8632 -1.8899 -3.3082 C 0 0 0 0 0 0 -0.3086 -1.4629 -2.0860 C 0 0 0 0 0 0 -1.1539 -0.4797 1.3108 C 0 0 0 0 0 0 -2.2761 -0.9869 1.2805 O 0 0 0 0 0 0 -0.4821 -0.2023 2.4455 O 0 0 0 0 0 0 -1.1002 -0.4602 3.6907 C 0 0 0 0 0 0 -0.2677 0.2075 4.7931 C 0 0 0 0 0 0 -0.8856 0.0178 6.1898 C 0 0 0 0 0 0 0.0398 2.1115 7.2091 C 0 0 0 0 0 0 0.3197 2.5505 8.6437 C 0 0 0 0 0 0 -0.4997 1.5633 9.4691 C 0 0 0 0 0 0 -0.4954 0.2696 8.6431 C 0 0 0 0 0 0 1.0678 5.1667 -0.0463 H 0 0 0 0 0 0 2.7568 3.3935 -0.4806 H 0 0 0 0 0 0 2.0954 1.0070 -0.4460 H 0 0 0 0 0 0 -1.9713 2.1652 0.4637 H 0 0 0 0 0 0 -1.2952 4.5446 0.4203 H 0 0 0 0 0 0 0.5705 -0.6306 0.1331 H 0 0 0 0 0 0 -2.7978 0.6656 -1.0980 H 0 0 0 0 0 0 -3.7626 -0.0869 -3.2465 H 0 0 0 0 0 0 -2.5367 -1.7205 -4.6659 H 0 0 0 0 0 0 -0.3302 -2.5974 -3.9271 H 0 0 0 0 0 0 0.6530 -1.8508 -1.7832 H 0 0 0 0 0 0 -2.1158 -0.0596 3.6946 H 0 0 0 0 0 0 -1.1695 -1.5374 3.8497 H 0 0 0 0 0 0 0.7431 -0.2025 4.7682 H 0 0 0 0 0 0 -0.1794 1.2690 4.5569 H 0 0 0 0 0 0 -1.8980 0.4265 6.2134 H 0 0 0 0 0 0 -0.9796 -1.0519 6.3879 H 0 0 0 0 0 0 0.8168 2.4413 6.5170 H 0 0 0 0 0 0 -0.9065 2.5445 6.8773 H 0 0 0 0 0 0 0.0448 3.5902 8.8311 H 0 0 0 0 0 0 1.3815 2.4430 8.8738 H 0 0 0 0 0 0 -1.5219 1.9325 9.5736 H 0 0 0 0 0 0 -0.1015 1.4244 10.4760 H 0 0 0 0 0 0 -1.4824 -0.1975 8.6648 H 0 0 0 0 0 0 0.2123 -0.4513 9.0564 H 0 0 0 0 0 0 -0.0669 0.6339 7.2671 N 0 3 0 0 0 0 0.8752 0.2768 7.1743 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01683406 > 82.9752 > 6.15427e-05 > 1 > ZINC01683406-266 $$$$ ZINC01688289 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.9244 1.1900 2.2272 C 0 0 0 0 0 0 -4.2497 2.5796 2.1831 C 0 0 1 0 0 0 -4.8872 3.2664 2.7433 H 0 0 0 0 0 0 -2.8820 2.5240 2.9135 C 0 0 0 0 0 0 -2.0117 1.6933 2.1640 O 0 0 0 0 0 0 -0.9554 2.2207 1.5240 C 0 0 0 0 0 0 -0.5725 3.3814 1.6622 O 0 0 0 0 0 0 -0.4448 1.2721 0.4241 C 0 0 0 0 0 0 0.9621 1.5373 -0.1261 C 0 0 0 0 0 0 1.8361 0.4377 -0.2844 C 0 0 0 0 0 0 3.1355 0.6186 -0.7956 C 0 0 0 0 0 0 3.5771 1.9037 -1.1589 C 0 0 0 0 0 0 2.7163 3.0065 -1.0133 C 0 0 0 0 0 0 1.4163 2.8256 -0.5031 C 0 0 0 0 0 0 -1.5245 1.1543 -0.6545 C 0 0 0 0 0 0 -1.6658 2.1307 -1.6679 C 0 0 0 0 0 0 -2.6929 2.0216 -2.6244 C 0 0 0 0 0 0 -3.5944 0.9423 -2.5719 C 0 0 0 0 0 0 -3.4614 -0.0345 -1.5677 C 0 0 0 0 0 0 -2.4285 0.0688 -0.6164 C 0 0 0 0 0 0 -5.3957 3.0769 -0.0023 C 0 0 0 0 0 0 -5.2834 4.2107 -1.0170 C 0 0 0 0 0 0 -4.5185 5.2764 -0.2448 C 0 0 0 0 0 0 -3.5727 4.4781 0.6586 C 0 0 0 0 0 0 -4.9557 0.8055 3.2482 H 0 0 0 0 0 0 -5.9574 1.2131 1.8790 H 0 0 0 0 0 0 -4.3869 0.4553 1.6258 H 0 0 0 0 0 0 -3.0055 2.0880 3.9055 H 0 0 0 0 0 0 -2.4804 3.5250 3.0764 H 0 0 0 0 0 0 -0.3821 0.2964 0.9072 H 0 0 0 0 0 0 1.5164 -0.5599 -0.0193 H 0 0 0 0 0 0 3.7953 -0.2296 -0.9119 H 0 0 0 0 0 0 4.5749 2.0425 -1.5510 H 0 0 0 0 0 0 3.0565 3.9932 -1.2940 H 0 0 0 0 0 0 0.7820 3.6935 -0.4063 H 0 0 0 0 0 0 -0.9758 2.9594 -1.7373 H 0 0 0 0 0 0 -2.7752 2.7548 -3.4154 H 0 0 0 0 0 0 -4.3687 0.8466 -3.3212 H 0 0 0 0 0 0 -4.1365 -0.8793 -1.5447 H 0 0 0 0 0 0 -2.3292 -0.6994 0.1388 H 0 0 0 0 0 0 -5.5559 2.1094 -0.4811 H 0 0 0 0 0 0 -6.2491 3.2721 0.6505 H 0 0 0 0 0 0 -6.2545 4.5592 -1.3729 H 0 0 0 0 0 0 -4.7084 3.8897 -1.8866 H 0 0 0 0 0 0 -5.2126 5.8577 0.3652 H 0 0 0 0 0 0 -3.9918 5.9754 -0.8969 H 0 0 0 0 0 0 -3.4475 4.9843 1.6170 H 0 0 0 0 0 0 -2.5874 4.4132 0.1944 H 0 0 0 0 0 0 -4.1363 3.1042 0.7834 N 0 3 0 0 0 0 -3.4959 2.4957 0.2828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 49 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01688289 > 2_S_49_4_1_3 > 73.0622 > 8.33803e-05 > 1 > 2_S_49_4_1_3 > 2_S_49_4_1_3 > ZINC01688289-267 $$$$ ZINC01688480 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.1981 0.9772 0.7613 C 0 0 0 0 0 0 -0.4154 1.6422 1.9877 C 0 0 0 0 0 0 -0.6661 0.9586 2.9819 O 0 0 0 0 0 0 -0.6846 3.1053 1.9277 C 0 0 0 0 0 0 -0.1934 3.9244 0.8855 C 0 0 0 0 0 0 -0.4432 5.3114 0.8930 C 0 0 0 0 0 0 -1.1784 5.9177 1.9370 C 0 0 0 0 0 0 -1.5882 7.2579 2.2514 C 0 0 0 0 0 0 -1.4219 8.5198 1.6361 C 0 0 0 0 0 0 -1.9583 9.6859 2.2140 C 0 0 0 0 0 0 -2.6727 9.6075 3.4228 C 0 0 0 0 0 0 -2.8510 8.3628 4.0541 C 0 0 0 0 0 0 -2.3153 7.1914 3.4767 C 0 0 0 0 0 0 -2.3631 5.8636 3.9138 N 0 0 0 0 0 0 -1.6739 5.0869 2.9790 C 0 0 0 0 0 0 -1.4320 3.6987 2.9660 C 0 0 0 0 0 0 -2.9978 5.3590 5.1158 C 0 0 0 0 0 0 -1.9430 5.0047 6.1799 C 0 0 0 0 0 0 -2.5287 4.2311 7.3744 C 0 0 0 0 0 0 -0.6998 2.6197 7.8852 C 0 0 0 0 0 0 0.4481 2.2954 8.8583 C 0 0 0 0 0 0 -0.0735 2.0798 10.2865 C 0 0 0 0 0 0 -0.9203 3.2841 10.7227 C 0 0 0 0 0 0 -2.0382 3.5840 9.7107 C 0 0 0 0 0 0 1.0177 1.9864 11.1685 O 0 0 0 0 0 0 0.2172 -0.1049 0.8898 H 0 0 0 0 0 0 1.2203 1.3237 0.6123 H 0 0 0 0 0 0 -0.3876 1.2059 -0.1288 H 0 0 0 0 0 0 0.3853 3.5099 0.0727 H 0 0 0 0 0 0 -0.0609 5.9277 0.0920 H 0 0 0 0 0 0 -0.8756 8.5886 0.7068 H 0 0 0 0 0 0 -1.8224 10.6408 1.7264 H 0 0 0 0 0 0 -3.0861 10.5041 3.8622 H 0 0 0 0 0 0 -3.4049 8.3199 4.9789 H 0 0 0 0 0 0 -1.8202 3.0794 3.7602 H 0 0 0 0 0 0 -3.7077 6.0957 5.4921 H 0 0 0 0 0 0 -3.5825 4.4809 4.8373 H 0 0 0 0 0 0 -1.1584 4.4196 5.7020 H 0 0 0 0 0 0 -1.4632 5.9242 6.5198 H 0 0 0 0 0 0 -3.2518 4.8821 7.8698 H 0 0 0 0 0 0 -3.0905 3.3599 7.0308 H 0 0 0 0 0 0 -1.3581 1.7539 7.7889 H 0 0 0 0 0 0 -0.2753 2.7939 6.8963 H 0 0 0 0 0 0 1.1768 3.1086 8.8473 H 0 0 0 0 0 0 0.9833 1.4074 8.5166 H 0 0 0 0 0 0 -0.6647 1.1633 10.3464 H 0 0 0 0 0 0 -0.2839 4.1638 10.8389 H 0 0 0 0 0 0 -1.3508 3.0953 11.7082 H 0 0 0 0 0 0 -2.5829 4.4700 10.0419 H 0 0 0 0 0 0 -2.7565 2.7619 9.6933 H 0 0 0 0 0 0 1.4289 1.1328 11.1082 H 0 0 0 0 0 0 -1.4843 3.8028 8.3459 N 0 3 0 0 0 0 -0.8346 4.5744 8.4302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 52 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01688480 > 50.6449 > 5.18729e-05 > 1 > ZINC01688480-268 $$$$ ZINC01688515 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.2630 7.9383 6.3481 C 0 0 0 0 0 0 3.4481 6.8620 5.2849 C 0 0 0 0 0 0 3.2676 5.6816 5.5870 O 0 0 0 0 0 0 3.8416 7.2931 3.9146 C 0 0 0 0 0 0 3.8687 8.6525 3.5275 C 0 0 0 0 0 0 4.2216 9.0108 2.2112 C 0 0 0 0 0 0 4.5508 8.0298 1.2486 C 0 0 0 0 0 0 4.9311 8.0480 -0.1361 C 0 0 0 0 0 0 5.1321 9.0623 -1.1003 C 0 0 0 0 0 0 5.5116 8.7461 -2.4185 C 0 0 0 0 0 0 5.6967 7.4037 -2.7947 C 0 0 0 0 0 0 5.5024 6.3770 -1.8525 C 0 0 0 0 0 0 5.1228 6.6908 -0.5296 C 0 0 0 0 0 0 4.8758 5.8536 0.5632 N 0 0 0 0 0 0 4.5261 6.6645 1.6457 C 0 0 0 0 0 0 4.1773 6.3069 2.9635 C 0 0 0 0 0 0 4.9490 4.4063 0.5873 C 0 0 0 0 0 0 3.5394 3.7939 0.5117 C 0 0 0 0 0 0 3.5338 2.2656 0.6926 C 0 0 0 0 0 0 1.4115 1.7045 -0.4846 C 0 0 0 0 0 0 -0.0367 1.2281 -0.2877 C 0 0 0 0 0 0 -0.0922 -0.1611 0.3607 C 0 0 0 0 0 0 0.7142 -0.1472 1.6701 C 0 0 0 0 0 0 2.1491 0.3584 1.4400 C 0 0 0 0 0 0 -1.4565 -0.4282 0.6254 O 0 0 0 0 0 0 -1.7749 -1.8038 0.7902 C 0 0 0 0 0 0 2.4096 8.5704 6.1049 H 0 0 0 0 0 0 3.0847 7.4794 7.3205 H 0 0 0 0 0 0 4.1559 8.5588 6.4210 H 0 0 0 0 0 0 3.6164 9.4387 4.2243 H 0 0 0 0 0 0 4.2373 10.0532 1.9271 H 0 0 0 0 0 0 4.9935 10.0959 -0.8190 H 0 0 0 0 0 0 5.6632 9.5365 -3.1399 H 0 0 0 0 0 0 5.9921 7.1648 -3.8064 H 0 0 0 0 0 0 5.6531 5.3527 -2.1557 H 0 0 0 0 0 0 4.1673 5.2667 3.2523 H 0 0 0 0 0 0 5.4580 4.1108 1.5060 H 0 0 0 0 0 0 5.5746 4.0616 -0.2363 H 0 0 0 0 0 0 3.0980 4.0782 -0.4441 H 0 0 0 0 0 0 2.9168 4.2510 1.2826 H 0 0 0 0 0 0 4.0843 2.0369 1.6075 H 0 0 0 0 0 0 4.0770 1.7792 -0.1202 H 0 0 0 0 0 0 1.9184 1.0616 -1.2069 H 0 0 0 0 0 0 1.3893 2.7043 -0.9188 H 0 0 0 0 0 0 -0.5550 1.2033 -1.2481 H 0 0 0 0 0 0 -0.5841 1.9442 0.3280 H 0 0 0 0 0 0 0.3164 -0.8965 -0.3358 H 0 0 0 0 0 0 0.2094 0.4833 2.4044 H 0 0 0 0 0 0 0.7466 -1.1472 2.1046 H 0 0 0 0 0 0 2.6678 0.3929 2.3999 H 0 0 0 0 0 0 2.6960 -0.3492 0.8135 H 0 0 0 0 0 0 -1.5296 -2.3774 -0.1047 H 0 0 0 0 0 0 -1.2549 -2.2433 1.6414 H 0 0 0 0 0 0 -2.8455 -1.9095 0.9675 H 0 0 0 0 0 0 2.1585 1.7058 0.8050 N 0 3 0 0 0 0 1.6525 2.3141 1.4366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01688515 > 49.5288 > 7.44061e-05 > 1 > ZINC01688515-269 $$$$ ZINC01688837 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.1679 1.4491 -0.0402 C 0 0 0 0 0 0 -0.2090 0.0430 -0.1013 C 0 0 0 0 0 0 0.9809 -0.6994 -0.2696 C 0 0 0 0 0 0 2.2143 -0.0209 -0.3404 C 0 0 0 0 0 0 2.2588 1.3855 -0.2781 C 0 0 0 0 0 0 1.0666 2.1265 -0.1321 C 0 0 0 0 0 0 1.1110 3.6400 -0.0730 C 0 0 0 0 0 0 1.2828 4.1432 1.3731 C 0 0 0 0 0 0 2.5260 6.2641 0.9831 C 0 0 0 0 0 0 2.4213 7.7994 1.0094 C 0 0 0 0 0 0 2.0708 8.3078 2.4140 C 0 0 0 0 0 0 0.8006 7.6155 2.9249 C 0 0 0 0 0 0 0.9387 6.0841 2.8600 C 0 0 0 0 0 0 0.9663 -2.0717 -0.3162 O 0 0 0 0 0 0 0.3897 -2.7170 -1.3622 C 0 0 0 0 0 0 -0.1352 -2.1446 -2.3197 O 0 0 0 0 0 0 0.4564 -4.2033 -1.2345 C 0 0 0 0 0 0 1.0598 -4.8359 -0.1208 C 0 0 0 0 0 0 1.1042 -6.2422 -0.0338 C 0 0 0 0 0 0 0.5487 -7.0488 -1.0535 C 0 0 0 0 0 0 -0.0532 -6.4154 -2.1645 C 0 0 0 0 0 0 -0.0988 -5.0095 -2.2539 C 0 0 0 0 0 0 0.5966 -8.5228 -0.9592 N 0 3 0 0 0 0 0.0998 -9.1775 -1.8698 O 0 0 0 0 0 0 1.1309 -9.0212 0.0265 O 0 5 0 0 0 0 -1.0951 1.9936 0.0675 H 0 0 0 0 0 0 -1.1587 -0.4696 -0.0363 H 0 0 0 0 0 0 3.1293 -0.5847 -0.4561 H 0 0 0 0 0 0 3.2160 1.8814 -0.3531 H 0 0 0 0 0 0 1.9255 3.9756 -0.7155 H 0 0 0 0 0 0 0.1924 4.0331 -0.5120 H 0 0 0 0 0 0 0.4615 3.7333 1.9643 H 0 0 0 0 0 0 2.1992 3.7421 1.8109 H 0 0 0 0 0 0 3.3727 5.9403 1.5921 H 0 0 0 0 0 0 2.7406 5.9488 -0.0382 H 0 0 0 0 0 0 1.6684 8.1380 0.2953 H 0 0 0 0 0 0 3.3645 8.2424 0.6832 H 0 0 0 0 0 0 1.9316 9.3906 2.4002 H 0 0 0 0 0 0 2.9004 8.1166 3.0976 H 0 0 0 0 0 0 -0.0599 7.9418 2.3378 H 0 0 0 0 0 0 0.5990 7.9280 3.9515 H 0 0 0 0 0 0 0.0016 5.6311 3.1894 H 0 0 0 0 0 0 1.7093 5.7494 3.5578 H 0 0 0 0 0 0 1.4960 -4.2565 0.6803 H 0 0 0 0 0 0 1.5693 -6.7063 0.8245 H 0 0 0 0 0 0 -0.4844 -7.0113 -2.9568 H 0 0 0 0 0 0 -0.5655 -4.5519 -3.1159 H 0 0 0 0 0 0 1.2736 5.6274 1.4822 N 0 3 0 0 0 0 0.5209 5.9564 0.8930 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 48 49 1 0 0 0 M CHG 3 23 1 25 -1 48 1 M END > ZINC01688837 > 72.8841 > 8.48295e-05 > 1 > ZINC01688837-270 $$$$ ZINC01688838 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.1644 1.4484 -0.0348 C 0 0 0 0 0 0 -0.2037 0.0422 -0.0946 C 0 0 0 0 0 0 0.9865 -0.6984 -0.2685 C 0 0 0 0 0 0 2.2186 -0.0184 -0.3459 C 0 0 0 0 0 0 2.2614 1.3881 -0.2849 C 0 0 0 0 0 0 1.0687 2.1273 -0.1334 C 0 0 0 0 0 0 1.1112 3.6406 -0.0745 C 0 0 0 0 0 0 1.2845 4.1429 1.3716 C 0 0 0 0 0 0 2.5238 6.2657 0.9813 C 0 0 0 0 0 0 2.4170 7.8008 1.0089 C 0 0 0 0 0 0 2.0677 8.3077 2.4143 C 0 0 0 0 0 0 0.7990 7.6133 2.9264 C 0 0 0 0 0 0 0.9392 6.0821 2.8602 C 0 0 0 0 0 0 0.9729 -2.0704 -0.3140 O 0 0 0 0 0 0 0.3964 -2.7164 -1.3599 C 0 0 0 0 0 0 -0.1268 -2.1427 -2.3182 O 0 0 0 0 0 0 0.4608 -4.2016 -1.2302 C 0 0 0 0 0 0 1.0637 -4.8337 -0.1149 C 0 0 0 0 0 0 1.1062 -6.2392 -0.0243 C 0 0 0 0 0 0 0.5478 -7.0308 -1.0455 C 0 0 0 0 0 0 -0.0538 -6.4138 -2.1583 C 0 0 0 0 0 0 -0.0963 -5.0087 -2.2489 C 0 0 0 0 0 0 0.5885 -8.3659 -0.9586 N 0 0 0 0 0 0 -1.0919 1.9914 0.0772 H 0 0 0 0 0 0 -1.1520 -0.4724 -0.0247 H 0 0 0 0 0 0 3.1333 -0.5816 -0.4661 H 0 0 0 0 0 0 3.2175 1.8851 -0.3651 H 0 0 0 0 0 0 1.9243 3.9775 -0.7181 H 0 0 0 0 0 0 0.1912 4.0323 -0.5119 H 0 0 0 0 0 0 0.4647 3.7313 1.9638 H 0 0 0 0 0 0 2.2021 3.7428 1.8077 H 0 0 0 0 0 0 3.3718 5.9426 1.5889 H 0 0 0 0 0 0 2.7374 5.9513 -0.0405 H 0 0 0 0 0 0 1.6626 8.1388 0.2960 H 0 0 0 0 0 0 3.3591 8.2453 0.6816 H 0 0 0 0 0 0 1.9270 9.3903 2.4015 H 0 0 0 0 0 0 2.8984 8.1171 3.0966 H 0 0 0 0 0 0 -0.0626 7.9387 2.3405 H 0 0 0 0 0 0 0.5983 7.9247 3.9534 H 0 0 0 0 0 0 0.0032 5.6275 3.1904 H 0 0 0 0 0 0 1.7112 5.7480 3.5567 H 0 0 0 0 0 0 1.5006 -4.2548 0.6852 H 0 0 0 0 0 0 1.5703 -6.7011 0.8350 H 0 0 0 0 0 0 -0.4869 -7.0081 -2.9498 H 0 0 0 0 0 0 -0.5623 -4.5525 -3.1111 H 0 0 0 0 0 0 0.2189 -8.9567 -1.6897 H 0 0 0 0 0 0 1.0373 -8.8378 -0.1869 H 0 0 0 0 0 0 1.2731 5.6269 1.4817 N 0 3 0 0 0 0 0.5191 5.9548 0.8935 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01688838 > 56.7596 > 7.50692e-05 > 1 > ZINC01688838-271 $$$$ ZINC01688842 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.6737 0.9679 0.2730 C 0 0 0 0 0 0 -1.9133 1.6274 0.2868 C 0 0 0 0 0 0 -1.9712 3.0312 0.1992 C 0 0 0 0 0 0 -0.7863 3.8080 0.0950 C 0 0 0 0 0 0 0.4601 3.1216 0.0860 C 0 0 0 0 0 0 0.5110 1.7155 0.1726 C 0 0 0 0 0 0 1.6690 3.8336 -0.0078 C 0 0 0 0 0 0 1.6568 5.2332 -0.0835 C 0 0 0 0 0 0 0.4376 5.9327 -0.0754 C 0 0 0 0 0 0 -0.7996 5.2332 0.0078 C 0 0 0 0 0 0 -2.1076 6.0283 0.0026 C 0 0 0 0 0 0 -2.6616 5.6863 2.4091 C 0 0 0 0 0 0 -2.8042 6.3936 3.7685 C 0 0 0 0 0 0 -3.8718 7.4945 3.7144 C 0 0 0 0 0 0 -3.5696 8.4692 2.5685 C 0 0 0 0 0 0 -3.4185 7.7226 1.2317 C 0 0 0 0 0 0 0.5148 7.7031 -0.1177 S 0 0 0 0 0 0 0.3224 8.1274 -1.8713 C 0 0 0 0 0 0 -0.1191 7.2889 -2.6536 O 0 0 0 0 0 0 0.6262 9.5430 -2.2346 C 0 0 0 0 0 0 1.3120 10.4291 -1.3682 C 0 0 0 0 0 0 1.5722 11.7573 -1.7625 C 0 0 0 0 0 0 1.1595 12.2329 -3.0282 C 0 0 0 0 0 0 0.4831 11.3451 -3.8948 C 0 0 0 0 0 0 0.2219 10.0167 -3.5036 C 0 0 0 0 0 0 1.4300 13.6276 -3.4356 N 0 3 0 0 0 0 1.0501 13.9893 -4.5440 O 0 0 0 0 0 0 2.0122 14.3573 -2.6399 O 0 5 0 0 0 0 -0.6298 -0.1109 0.3357 H 0 0 0 0 0 0 -2.8234 1.0479 0.3598 H 0 0 0 0 0 0 -2.9587 3.4592 0.2148 H 0 0 0 0 0 0 1.4607 1.1987 0.1608 H 0 0 0 0 0 0 2.6143 3.3085 -0.0181 H 0 0 0 0 0 0 2.5945 5.7679 -0.1469 H 0 0 0 0 0 0 -2.0327 6.7963 -0.7667 H 0 0 0 0 0 0 -2.9641 5.4413 -0.3207 H 0 0 0 0 0 0 -3.5734 5.1315 2.1797 H 0 0 0 0 0 0 -1.8592 4.9509 2.4844 H 0 0 0 0 0 0 -1.8467 6.8224 4.0703 H 0 0 0 0 0 0 -3.0631 5.6664 4.5406 H 0 0 0 0 0 0 -3.9100 8.0299 4.6652 H 0 0 0 0 0 0 -4.8593 7.0500 3.5760 H 0 0 0 0 0 0 -2.6604 9.0308 2.7912 H 0 0 0 0 0 0 -4.3689 9.2092 2.4939 H 0 0 0 0 0 0 -3.1569 8.4401 0.4515 H 0 0 0 0 0 0 -4.3734 7.2790 0.9421 H 0 0 0 0 0 0 1.6648 10.1153 -0.3970 H 0 0 0 0 0 0 2.1002 12.4180 -1.0887 H 0 0 0 0 0 0 0.1645 11.6840 -4.8711 H 0 0 0 0 0 0 -0.2917 9.3606 -4.1940 H 0 0 0 0 0 0 -2.3777 6.6627 1.3197 N 0 3 0 0 0 0 -1.5182 7.1309 1.5739 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 51 52 1 0 0 0 M CHG 3 26 1 28 -1 51 1 M END > ZINC01688842 > 63.8217 > 0.000102026 > 1 > ZINC01688842-272 $$$$ ZINC01690589 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -6.4902 3.2305 6.1847 C 0 0 0 0 0 0 -6.7554 3.1467 4.6704 C 0 0 0 0 0 0 -5.7580 5.3625 4.0077 C 0 0 0 0 0 0 -7.0678 6.0227 3.5486 C 0 0 0 0 0 0 -4.4025 3.2757 3.8611 C 0 0 0 0 0 0 -3.7735 3.3885 2.4624 C 0 0 1 0 0 0 -3.4901 4.4250 2.2731 H 0 0 0 0 0 0 -2.5594 2.4544 2.2786 C 0 0 0 0 0 0 -1.8913 2.7717 1.0684 O 0 0 0 0 0 0 -1.0737 3.8426 1.0114 C 0 0 0 0 0 0 -0.8548 4.5872 1.9693 O 0 0 0 0 0 0 -0.5152 4.0755 -0.4071 C 0 0 0 0 0 0 0.6074 5.1116 -0.5210 C 0 0 0 0 0 0 1.8122 4.7423 -1.1606 C 0 0 0 0 0 0 2.8633 5.6690 -1.3005 C 0 0 0 0 0 0 2.7196 6.9779 -0.8048 C 0 0 0 0 0 0 1.5228 7.3595 -0.1710 C 0 0 0 0 0 0 0.4712 6.4332 -0.0320 C 0 0 0 0 0 0 -1.6434 4.3031 -1.4134 C 0 0 0 0 0 0 -2.5045 5.4213 -1.3145 C 0 0 0 0 0 0 -3.5479 5.6016 -2.2429 C 0 0 0 0 0 0 -3.7406 4.6662 -3.2767 C 0 0 0 0 0 0 -2.8867 3.5525 -3.3841 C 0 0 0 0 0 0 -1.8418 3.3725 -2.4574 C 0 0 0 0 0 0 -4.7886 3.0163 1.5456 O 0 0 0 0 0 0 -5.5032 2.8532 6.4539 H 0 0 0 0 0 0 -6.5798 4.2486 6.5644 H 0 0 0 0 0 0 -7.2197 2.6289 6.7296 H 0 0 0 0 0 0 -7.7608 3.5088 4.4538 H 0 0 0 0 0 0 -6.7637 2.0990 4.3637 H 0 0 0 0 0 0 -5.5388 5.6347 5.0411 H 0 0 0 0 0 0 -4.9506 5.7915 3.4130 H 0 0 0 0 0 0 -7.3182 5.7545 2.5211 H 0 0 0 0 0 0 -7.9127 5.7599 4.1856 H 0 0 0 0 0 0 -6.9779 7.1097 3.5836 H 0 0 0 0 0 0 -4.4766 2.2168 4.1170 H 0 0 0 0 0 0 -3.7694 3.7333 4.6237 H 0 0 0 0 0 0 -2.8745 1.4106 2.2544 H 0 0 0 0 0 0 -1.8673 2.5516 3.1173 H 0 0 0 0 0 0 -0.0588 3.1214 -0.6709 H 0 0 0 0 0 0 1.9392 3.7448 -1.5561 H 0 0 0 0 0 0 3.7805 5.3773 -1.7922 H 0 0 0 0 0 0 3.5260 7.6892 -0.9136 H 0 0 0 0 0 0 1.4127 8.3653 0.2082 H 0 0 0 0 0 0 -0.4347 6.7479 0.4623 H 0 0 0 0 0 0 -2.3647 6.1544 -0.5347 H 0 0 0 0 0 0 -4.1933 6.4656 -2.1730 H 0 0 0 0 0 0 -4.5338 4.8096 -3.9970 H 0 0 0 0 0 0 -3.0269 2.8411 -4.1859 H 0 0 0 0 0 0 -1.1898 2.5164 -2.5593 H 0 0 0 0 0 0 -4.3888 2.9305 0.6819 H 0 0 0 0 0 0 -5.7588 3.8817 3.8423 N 0 3 0 0 0 0 -6.0072 3.6978 2.8701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 52 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01690589 > 6_S_25_8_5_7 > 49.8433 > 9.18526e-05 > 1 > 6_S_25_8_5_7 > 6_S_25_8_5_7 > ZINC01690589-273 $$$$ ZINC01691528 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.8380 9.7338 -2.1746 C 0 0 0 0 0 0 4.8604 8.1963 -2.2556 C 0 0 0 0 0 0 7.0914 7.7955 -1.1694 C 0 0 0 0 0 0 7.7941 7.2966 -2.4425 C 0 0 0 0 0 0 5.0313 7.7033 0.2026 C 0 0 0 0 0 0 3.6625 7.0177 0.3411 C 0 0 0 0 0 0 3.8195 5.7082 -0.1869 O 0 0 0 0 0 0 2.7287 4.8652 -0.1861 C 0 0 0 0 0 0 1.4544 5.2008 0.3336 C 0 0 0 0 0 0 0.3992 4.2685 0.2863 C 0 0 0 0 0 0 0.5921 2.9864 -0.2783 C 0 0 0 0 0 0 -0.4663 1.9616 -0.3605 C 0 0 0 0 0 0 -0.2061 0.7510 -0.9229 C 0 0 0 0 0 0 1.1540 0.4512 -1.4746 C 0 0 0 0 0 0 1.4347 -0.6198 -2.0081 O 0 0 0 0 0 0 2.0998 1.4277 -1.3619 O 0 0 0 0 0 0 1.8582 2.6533 -0.7960 C 0 0 0 0 0 0 2.9125 3.5861 -0.7460 C 0 0 0 0 0 0 -1.2613 -0.2720 -1.0623 C 0 0 0 0 0 0 -2.2891 -0.1026 -2.0160 C 0 0 0 0 0 0 -3.2899 -1.0841 -2.1545 C 0 0 0 0 0 0 -3.2619 -2.2382 -1.3475 C 0 0 0 0 0 0 -2.2312 -2.4143 -0.4038 C 0 0 0 0 0 0 -1.2293 -1.4343 -0.2622 C 0 0 0 0 0 0 -1.8271 2.3406 0.2259 C 0 0 0 0 0 0 4.2694 10.1457 -3.0099 H 0 0 0 0 0 0 4.3634 10.0983 -1.2638 H 0 0 0 0 0 0 5.8367 10.1668 -2.2345 H 0 0 0 0 0 0 5.2668 7.8944 -3.2212 H 0 0 0 0 0 0 3.8358 7.8238 -2.2699 H 0 0 0 0 0 0 7.2936 8.8565 -1.0161 H 0 0 0 0 0 0 7.5522 7.2810 -0.3241 H 0 0 0 0 0 0 7.5862 6.2436 -2.6373 H 0 0 0 0 0 0 7.5148 7.8709 -3.3261 H 0 0 0 0 0 0 8.8761 7.3953 -2.3400 H 0 0 0 0 0 0 4.9681 8.7556 0.4812 H 0 0 0 0 0 0 5.6932 7.2409 0.9369 H 0 0 0 0 0 0 2.8920 7.5672 -0.2019 H 0 0 0 0 0 0 3.3692 6.9816 1.3919 H 0 0 0 0 0 0 1.2472 6.1614 0.7805 H 0 0 0 0 0 0 -0.5594 4.5554 0.6928 H 0 0 0 0 0 0 3.8756 3.3040 -1.1458 H 0 0 0 0 0 0 -2.3130 0.7777 -2.6416 H 0 0 0 0 0 0 -4.0773 -0.9550 -2.8830 H 0 0 0 0 0 0 -4.0278 -2.9929 -1.4572 H 0 0 0 0 0 0 -2.2061 -3.3047 0.2079 H 0 0 0 0 0 0 -0.4367 -1.5804 0.4574 H 0 0 0 0 0 0 -2.2455 3.1967 -0.3039 H 0 0 0 0 0 0 -2.5647 1.5409 0.1762 H 0 0 0 0 0 0 -1.7248 2.5996 1.2800 H 0 0 0 0 0 0 5.6238 7.5315 -1.1563 N 0 3 0 0 0 0 5.5292 6.5367 -1.3314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 18 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01691528 > 70.5868 > 9.54968e-05 > 1 > ZINC01691528-274 $$$$ ZINC01691667 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -4.3972 6.7579 4.2752 C 0 0 0 0 0 0 -3.3324 6.7932 3.1636 C 0 0 0 0 0 0 -2.4933 9.1449 3.4301 C 0 0 0 0 0 0 -2.8912 9.6613 2.0382 C 0 0 0 0 0 0 -1.3612 7.2982 4.6399 C 0 0 0 0 0 0 -0.6843 5.9264 4.4729 C 0 0 0 0 0 0 -0.0138 5.9783 3.2317 O 0 0 0 0 0 0 0.1631 4.8524 2.5148 C 0 0 0 0 0 0 -0.1125 3.7269 2.9274 O 0 0 0 0 0 0 0.7364 5.1506 1.1033 C 0 0 1 0 0 0 0.9784 3.8773 0.2696 C 0 0 0 0 0 0 -0.0924 2.9966 -0.0248 C 0 0 0 0 0 0 0.1136 1.8364 -0.7953 C 0 0 0 0 0 0 1.3943 1.5420 -1.2953 C 0 0 0 0 0 0 2.4658 2.4127 -1.0286 C 0 0 0 0 0 0 2.2603 3.5727 -0.2565 C 0 0 0 0 0 0 -0.2243 6.0575 0.3630 C 0 0 0 0 0 0 -0.0315 7.1342 -0.4604 C 0 0 0 0 0 0 -1.3172 7.5556 -0.8989 C 0 0 0 0 0 0 -2.2116 6.7093 -0.3106 C 0 0 0 0 0 0 -1.5678 5.8134 0.4889 O 0 0 0 0 0 0 1.9427 5.8603 1.3236 O 0 0 0 0 0 0 -5.2185 6.1000 3.9865 H 0 0 0 0 0 0 -4.0070 6.3722 5.2169 H 0 0 0 0 0 0 -4.8347 7.7382 4.4640 H 0 0 0 0 0 0 -3.8055 7.0854 2.2264 H 0 0 0 0 0 0 -2.9754 5.7792 2.9797 H 0 0 0 0 0 0 -3.2681 9.3800 4.1609 H 0 0 0 0 0 0 -1.6130 9.7110 3.7401 H 0 0 0 0 0 0 -2.1312 9.4332 1.2898 H 0 0 0 0 0 0 -3.8428 9.2556 1.6949 H 0 0 0 0 0 0 -3.0053 10.7464 2.0562 H 0 0 0 0 0 0 -1.9602 7.3227 5.5507 H 0 0 0 0 0 0 -0.5666 8.0316 4.7879 H 0 0 0 0 0 0 -1.4280 5.1281 4.5016 H 0 0 0 0 0 0 0.0288 5.7375 5.2765 H 0 0 0 0 0 0 -1.0861 3.2023 0.3451 H 0 0 0 0 0 0 -0.7115 1.1707 -1.0061 H 0 0 0 0 0 0 1.5536 0.6530 -1.8893 H 0 0 0 0 0 0 3.4473 2.1925 -1.4245 H 0 0 0 0 0 0 3.1056 4.2251 -0.0953 H 0 0 0 0 0 0 0.9323 7.5424 -0.7335 H 0 0 0 0 0 0 -1.5518 8.3572 -1.5863 H 0 0 0 0 0 0 -3.2869 6.6052 -0.3659 H 0 0 0 0 0 0 2.5478 5.2471 1.7137 H 0 0 0 0 0 0 -2.1708 7.6900 3.4463 N 0 3 0 0 0 0 -1.5374 7.5575 2.6639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 46 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 22 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01691667 > 10_R_22_8_17_11 > 59.4025 > 6.91949e-05 > 1 > 10_R_22_8_17_11 > 10_R_22_8_17_11 > ZINC01691667-275 $$$$ ZINC01692983 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.4622 -0.1505 -2.5440 C 0 0 0 0 0 0 6.0628 2.1768 -3.3599 C 0 0 0 0 0 0 5.3209 3.2920 -2.6076 C 0 0 0 0 0 0 4.0329 2.6290 -2.1226 C 0 0 1 0 0 0 3.3156 2.6161 -2.9463 H 0 0 0 0 0 0 4.4888 1.1937 -1.8482 C 0 0 0 0 0 0 3.3753 3.3135 -0.9149 C 0 0 0 0 0 0 2.2758 2.5122 -0.5407 O 0 0 0 0 0 0 1.4088 2.9439 0.3968 C 0 0 0 0 0 0 1.5309 4.0077 1.0047 O 0 0 0 0 0 0 0.3323 1.8736 0.7431 C 0 0 0 0 0 0 -0.2052 1.2303 -0.5533 C 0 0 0 0 0 0 -0.8211 2.0280 -1.5495 C 0 0 0 0 0 0 -1.3136 1.4512 -2.7361 C 0 0 0 0 0 0 -1.2034 0.0645 -2.9437 C 0 0 0 0 0 0 -0.6041 -0.7443 -1.9611 C 0 0 0 0 0 0 -0.1106 -0.1665 -0.7750 C 0 0 0 0 0 0 -0.8644 2.4089 1.5604 C 0 0 0 0 0 0 -1.4117 3.7010 1.3501 C 0 0 0 0 0 0 -2.5176 4.1504 2.0973 C 0 0 0 0 0 0 -3.1077 3.3111 3.0586 C 0 0 0 0 0 0 -2.5949 2.0184 3.2653 C 0 0 0 0 0 0 -1.4878 1.5709 2.5189 C 0 0 0 0 0 0 1.0479 0.9276 1.5227 O 0 0 0 0 0 0 7.0833 0.1681 -1.7048 H 0 0 0 0 0 0 5.9609 -1.0775 -2.2606 H 0 0 0 0 0 0 7.1197 -0.3730 -3.3861 H 0 0 0 0 0 0 5.9162 2.2749 -4.4371 H 0 0 0 0 0 0 7.1373 2.2347 -3.1734 H 0 0 0 0 0 0 5.1344 4.1692 -3.2300 H 0 0 0 0 0 0 5.9180 3.6200 -1.7543 H 0 0 0 0 0 0 4.9644 1.1401 -0.8662 H 0 0 0 0 0 0 3.6567 0.4863 -1.8494 H 0 0 0 0 0 0 3.0432 4.3194 -1.1782 H 0 0 0 0 0 0 4.0716 3.3996 -0.0793 H 0 0 0 0 0 0 -0.9311 3.0927 -1.4051 H 0 0 0 0 0 0 -1.7918 2.0714 -3.4812 H 0 0 0 0 0 0 -1.5963 -0.3809 -3.8468 H 0 0 0 0 0 0 -0.5385 -1.8129 -2.1088 H 0 0 0 0 0 0 0.3283 -0.8130 -0.0288 H 0 0 0 0 0 0 -0.9903 4.3701 0.6150 H 0 0 0 0 0 0 -2.9172 5.1407 1.9309 H 0 0 0 0 0 0 -3.9586 3.6545 3.6298 H 0 0 0 0 0 0 -3.0569 1.3657 3.9924 H 0 0 0 0 0 0 -1.1309 0.5637 2.6812 H 0 0 0 0 0 0 1.2530 1.3737 2.3316 H 0 0 0 0 0 0 5.4729 0.8897 -2.9104 N 0 3 2 0 0 0 4.9401 0.5327 -3.6936 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01692983 > 4_S_7_6_3_5 > 47_R_6_2_1_48 > 84.4839 > 8.70072e-05 > 1 > 4_S_7_6_3_5 > 47_R_6_2_1_48 > 4_S_7_6_3_5 > 47_R_6_2_1_48 > ZINC01692983-276 $$$$ ZINC01692991 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.8131 4.3494 5.9747 C 0 0 0 0 0 0 -5.0194 3.9000 5.4082 C 0 0 0 0 0 0 -5.3698 4.2795 4.0979 C 0 0 0 0 0 0 -4.5184 5.1127 3.3295 C 0 0 0 0 0 0 -3.3090 5.5589 3.9189 C 0 0 0 0 0 0 -2.9585 5.1815 5.2297 C 0 0 0 0 0 0 -4.8789 5.5120 1.8819 C 0 0 0 0 0 0 -4.9699 7.0558 1.7876 C 0 0 0 0 0 0 -3.8398 7.8864 1.5666 C 0 0 0 0 0 0 -3.9659 9.2880 1.5079 C 0 0 0 0 0 0 -5.2228 9.8916 1.6850 C 0 0 0 0 0 0 -6.3512 9.0907 1.9309 C 0 0 0 0 0 0 -6.2231 7.6895 1.9875 C 0 0 0 0 0 0 -3.8442 4.8389 0.9296 C 0 0 0 0 0 0 -3.1615 5.4421 0.0997 O 0 0 0 0 0 0 -3.8015 3.4999 1.0913 O 0 0 0 0 0 0 -2.8261 2.7320 0.4184 C 0 0 0 0 0 0 -2.5038 1.4652 1.2474 C 0 0 2 0 0 0 -3.4165 0.8653 1.2502 H 0 0 0 0 0 0 -2.1775 1.7861 2.7221 C 0 0 0 0 0 0 -0.8117 2.4694 2.8424 C 0 0 0 0 0 0 0.2835 1.5907 2.2212 C 0 0 0 0 0 0 -1.3671 0.5946 0.6400 C 0 0 1 0 0 0 -1.3447 -0.3392 1.2069 H 0 0 0 0 0 0 -1.6372 0.2181 -0.8369 C 0 0 0 0 0 0 -0.5156 -0.6496 -1.4168 C 0 0 0 0 0 0 0.8271 0.0691 -1.2523 C 0 0 0 0 0 0 1.0817 0.4124 0.2237 C 0 0 0 0 0 0 -6.1246 4.9522 1.4944 O 0 0 0 0 0 0 -3.5533 4.0689 6.9857 H 0 0 0 0 0 0 -5.6854 3.2717 5.9826 H 0 0 0 0 0 0 -6.3057 3.9234 3.6914 H 0 0 0 0 0 0 -2.6408 6.2057 3.3714 H 0 0 0 0 0 0 -2.0407 5.5430 5.6709 H 0 0 0 0 0 0 -2.8539 7.4674 1.4402 H 0 0 0 0 0 0 -3.0955 9.9036 1.3314 H 0 0 0 0 0 0 -5.3202 10.9673 1.6439 H 0 0 0 0 0 0 -7.3165 9.5518 2.0852 H 0 0 0 0 0 0 -7.1056 7.1044 2.2048 H 0 0 0 0 0 0 -1.9167 3.3136 0.2614 H 0 0 0 0 0 0 -3.2184 2.4723 -0.5650 H 0 0 0 0 0 0 -2.9514 2.4072 3.1776 H 0 0 0 0 0 0 -2.1756 0.8635 3.3050 H 0 0 0 0 0 0 -0.5879 2.6537 3.8950 H 0 0 0 0 0 0 -0.8357 3.4521 2.3684 H 0 0 0 0 0 0 0.3964 0.6801 2.8135 H 0 0 0 0 0 0 1.2391 2.1158 2.2749 H 0 0 0 0 0 0 -2.5872 -0.3140 -0.9189 H 0 0 0 0 0 0 -1.7351 1.1087 -1.4587 H 0 0 0 0 0 0 -0.4899 -1.6191 -0.9154 H 0 0 0 0 0 0 -0.7059 -0.8561 -2.4719 H 0 0 0 0 0 0 1.6321 -0.5642 -1.6306 H 0 0 0 0 0 0 0.8443 0.9744 -1.8620 H 0 0 0 0 0 0 2.0280 0.9500 0.3090 H 0 0 0 0 0 0 1.1960 -0.5100 0.7972 H 0 0 0 0 0 0 -6.3035 5.2800 0.6264 H 0 0 0 0 0 0 -0.0184 1.2318 0.8067 N 0 3 2 0 0 0 -0.0380 2.0970 0.2855 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 57 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 57 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC01692991 > 18_R_17_23_20_19 > 23_R_57_18_25_24 > 57_R_23_22_28_58 > 98.4901 > 6.46846e-05 > 1 > 18_R_17_23_20_19 > 23_R_57_18_25_24 > 57_R_23_22_28_58 > 18_R_17_23_20_19 > 23_R_57_18_25_24 > 57_R_23_22_28_58 > ZINC01692991-277 $$$$ ZINC01696399 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.3989 -0.3220 1.2125 C 0 0 0 0 0 0 0.0607 0.0285 0.8898 C 0 0 0 0 0 0 0.1614 1.2956 0.0234 C 0 0 0 0 0 0 1.6267 1.6713 -0.2603 C 0 0 0 0 0 0 2.3454 0.6091 1.8428 C 0 0 0 0 0 0 0.8945 0.2150 2.1688 C 0 0 0 0 0 0 3.7819 2.3303 0.7991 C 0 0 0 0 0 0 3.8394 3.7736 0.2410 C 0 0 0 0 0 0 5.0482 4.5820 0.7730 C 0 0 0 0 0 0 4.6787 5.8787 1.3601 N 0 0 0 0 0 0 4.8441 6.9922 0.5939 C 0 0 0 0 0 0 4.5259 6.9833 -0.7862 C 0 0 0 0 0 0 4.7360 8.1245 -1.5845 C 0 0 0 0 0 0 5.2703 9.2944 -1.0156 C 0 0 0 0 0 0 5.5839 9.3231 0.3552 C 0 0 0 0 0 0 5.3660 8.1870 1.1584 C 0 0 0 0 0 0 5.7510 8.2957 2.8806 S 0 0 0 0 0 0 4.8001 6.9580 3.5257 C 0 0 0 0 0 0 4.3424 5.9176 2.6798 C 0 0 0 0 0 0 3.5409 4.9074 3.2520 C 0 0 0 0 0 0 3.2176 4.8848 4.6221 C 0 0 0 0 0 0 3.7071 5.9162 5.4543 C 0 0 0 0 0 0 4.4916 6.9488 4.9013 C 0 0 0 0 0 0 2.3787 3.7594 5.1174 C 0 0 0 0 0 0 2.0070 2.8385 4.3800 O 0 0 0 0 0 0 1.9753 3.7581 6.5863 C 0 0 0 0 0 0 -1.9789 -0.4822 0.3024 H 0 0 0 0 0 0 -1.4653 -1.2381 1.8014 H 0 0 0 0 0 0 -1.8902 0.4694 1.7805 H 0 0 0 0 0 0 0.4799 -0.8075 0.3259 H 0 0 0 0 0 0 -0.3655 1.1413 -0.9203 H 0 0 0 0 0 0 -0.3458 2.1264 0.5178 H 0 0 0 0 0 0 2.0965 0.9024 -0.8769 H 0 0 0 0 0 0 1.6458 2.5929 -0.8435 H 0 0 0 0 0 0 2.8850 0.7706 2.7779 H 0 0 0 0 0 0 2.8496 -0.2109 1.3276 H 0 0 0 0 0 0 0.4395 0.9757 2.8066 H 0 0 0 0 0 0 0.8895 -0.7069 2.7536 H 0 0 0 0 0 0 4.2843 2.3014 1.7676 H 0 0 0 0 0 0 4.3417 1.6501 0.1545 H 0 0 0 0 0 0 3.8817 3.7410 -0.8487 H 0 0 0 0 0 0 2.9176 4.3129 0.4650 H 0 0 0 0 0 0 5.6027 4.0186 1.5256 H 0 0 0 0 0 0 5.7733 4.7304 -0.0304 H 0 0 0 0 0 0 4.1143 6.1046 -1.2546 H 0 0 0 0 0 0 4.4902 8.1035 -2.6367 H 0 0 0 0 0 0 5.4360 10.1710 -1.6262 H 0 0 0 0 0 0 5.9871 10.2230 0.7966 H 0 0 0 0 0 0 3.1408 4.1276 2.6399 H 0 0 0 0 0 0 3.4877 5.9399 6.5124 H 0 0 0 0 0 0 4.8553 7.7470 5.5328 H 0 0 0 0 0 0 1.4249 4.6665 6.8308 H 0 0 0 0 0 0 1.3368 2.9020 6.8038 H 0 0 0 0 0 0 2.8575 3.6984 7.2235 H 0 0 0 0 0 0 2.3922 1.8382 1.0053 N 0 3 0 0 0 0 1.9132 2.5420 1.5532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 55 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 55 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 55 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01696399 > 65.1613 > 7.32448e-05 > 1 > ZINC01696399-278 $$$$ ZINC01696571 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.7889 0.2660 1.4978 C 0 0 0 0 0 0 -1.0004 1.5905 1.4702 C 0 0 2 0 0 0 0.2001 1.8094 0.4985 C 0 0 0 0 0 0 -0.3392 2.3103 -0.9312 C 0 0 0 0 0 0 -1.8949 2.4189 -0.9015 C 0 0 1 0 0 0 -2.3056 3.6824 1.1939 C 0 0 0 0 0 0 -2.4307 3.0593 2.5852 C 0 0 0 0 0 0 -1.1538 2.3442 2.6455 O 0 0 0 0 0 0 -3.3637 3.9201 0.1154 C 0 0 0 0 0 0 -2.5592 3.6441 -1.0770 O 0 0 0 0 0 0 -1.3531 4.9001 1.2595 C 0 0 0 0 0 0 -2.0124 5.9701 1.8985 O 0 0 0 0 0 0 -1.3426 7.1259 2.0990 C 0 0 0 0 0 0 -0.1763 7.2939 1.7435 O 0 0 0 0 0 0 -2.1944 8.2135 2.8192 C 0 0 1 0 0 0 -1.3127 9.2800 3.5042 C 0 0 0 0 0 0 -0.4507 10.1008 2.7348 C 0 0 0 0 0 0 0.3467 11.0885 3.3435 C 0 0 0 0 0 0 0.2879 11.2815 4.7348 C 0 0 0 0 0 0 -0.5738 10.4892 5.5137 C 0 0 0 0 0 0 -1.3701 9.4997 4.9050 C 0 0 0 0 0 0 -3.1740 8.8968 1.8095 C 0 0 0 0 0 0 -4.0119 10.0466 2.3924 C 0 0 0 0 0 0 -5.1598 10.2698 1.3993 C 0 0 0 0 0 0 -5.2524 8.9969 0.5449 C 0 0 0 0 0 0 -4.2347 8.0124 1.1304 C 0 0 0 0 0 0 -3.0089 7.5431 3.7720 O 0 0 0 0 0 0 -2.7972 1.2002 -1.1794 C 0 0 0 0 0 0 -1.5081 -0.2779 2.4009 H 0 0 0 0 0 0 -2.8672 0.4166 1.5327 H 0 0 0 0 0 0 -1.5153 -0.3778 0.6645 H 0 0 0 0 0 0 0.7487 0.8701 0.4038 H 0 0 0 0 0 0 0.8967 2.5295 0.9353 H 0 0 0 0 0 0 0.0893 3.2789 -1.2008 H 0 0 0 0 0 0 -0.0524 1.6164 -1.7240 H 0 0 0 0 0 0 -2.5201 3.7964 3.3848 H 0 0 0 0 0 0 -3.2780 2.3755 2.6626 H 0 0 0 0 0 0 -4.2076 3.2329 0.1987 H 0 0 0 0 0 0 -3.7588 4.9367 0.1110 H 0 0 0 0 0 0 -0.4441 4.6552 1.8128 H 0 0 0 0 0 0 -1.0454 5.2136 0.2599 H 0 0 0 0 0 0 -0.3884 9.9751 1.6637 H 0 0 0 0 0 0 1.0024 11.7020 2.7420 H 0 0 0 0 0 0 0.8960 12.0429 5.2027 H 0 0 0 0 0 0 -0.6306 10.6488 6.5812 H 0 0 0 0 0 0 -2.0362 8.9350 5.5395 H 0 0 0 0 0 0 -2.5736 9.3313 1.0081 H 0 0 0 0 0 0 -4.4240 9.7550 3.3597 H 0 0 0 0 0 0 -3.4260 10.9526 2.5537 H 0 0 0 0 0 0 -4.9543 11.1330 0.7643 H 0 0 0 0 0 0 -6.0944 10.4732 1.9243 H 0 0 0 0 0 0 -4.9936 9.2331 -0.4884 H 0 0 0 0 0 0 -6.2611 8.5815 0.5385 H 0 0 0 0 0 0 -3.8144 7.3651 0.3620 H 0 0 0 0 0 0 -4.7323 7.3801 1.8671 H 0 0 0 0 0 0 -2.4368 7.2761 4.4739 H 0 0 0 0 0 0 -3.6223 1.1151 -0.4733 H 0 0 0 0 0 0 -3.2317 1.3185 -2.1730 H 0 0 0 0 0 0 -2.2211 0.2778 -1.2135 H 0 0 0 0 0 0 -1.6878 2.5635 0.5701 N 0 3 0 0 0 0 -0.8491 3.1096 0.4447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 60 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 28 1 0 0 0 5 60 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 11 1 0 0 0 6 60 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC01696571 > 2_R_8_60_3_1 > 5_S_10_60_4_28 > 15_S_27_13_16_22 > 176.031 > 9.99673e-05 > 1 > 2_R_8_60_3_1 > 5_S_10_60_4_28 > 15_S_27_13_16_22 > 2_R_8_60_3_1 > 5_S_10_60_4_28 > 15_S_27_13_16_22 > ZINC01696571-279 $$$$ ZINC01699491 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.9280 6.5126 4.2536 C 0 0 0 0 0 0 -1.4812 5.8254 2.9501 C 0 0 0 0 0 0 0.5366 7.2306 2.4345 C 0 0 0 0 0 0 -0.0330 7.8787 1.1621 C 0 0 0 0 0 0 0.8109 5.1258 3.7060 C 0 0 0 0 0 0 0.5106 3.6169 3.7382 C 0 0 0 0 0 0 0.6516 3.1152 2.4199 O 0 0 0 0 0 0 0.5550 1.7894 2.2301 C 0 0 0 0 0 0 0.3177 0.9796 3.1234 O 0 0 0 0 0 0 0.7901 1.4013 0.7986 C 0 0 1 0 0 0 0.3174 0.0385 0.3206 C 0 0 2 0 0 0 -0.1929 -0.6019 1.0387 H 0 0 0 0 0 0 1.7946 0.2932 0.5480 C 0 0 1 0 0 0 2.2314 -0.1769 1.4284 H 0 0 0 0 0 0 2.8285 0.4099 -0.5450 C 0 0 0 0 0 0 2.6142 1.1810 -1.7122 C 0 0 0 0 0 0 3.6048 1.2705 -2.7090 C 0 0 0 0 0 0 4.8275 0.5936 -2.5504 C 0 0 0 0 0 0 5.0543 -0.1762 -1.3954 C 0 0 0 0 0 0 4.0605 -0.2667 -0.4019 C 0 0 0 0 0 0 -0.3066 -0.1194 -1.0336 C 0 0 0 0 0 0 -1.3795 0.7093 -1.4274 C 0 0 0 0 0 0 -1.9686 0.5599 -2.6982 C 0 0 0 0 0 0 -1.4903 -0.4232 -3.5847 C 0 0 0 0 0 0 -0.4267 -1.2591 -3.1966 C 0 0 0 0 0 0 0.1583 -1.1100 -1.9247 C 0 0 0 0 0 0 -3.0122 6.4487 4.3592 H 0 0 0 0 0 0 -1.5008 6.0463 5.1412 H 0 0 0 0 0 0 -1.6760 7.5731 4.2718 H 0 0 0 0 0 0 -2.0105 6.2749 2.1095 H 0 0 0 0 0 0 -1.8231 4.7900 2.9578 H 0 0 0 0 0 0 0.3833 7.8846 3.2942 H 0 0 0 0 0 0 1.6183 7.1621 2.3047 H 0 0 0 0 0 0 0.0831 7.2354 0.2889 H 0 0 0 0 0 0 -1.0876 8.1373 1.2605 H 0 0 0 0 0 0 0.4932 8.8098 0.9451 H 0 0 0 0 0 0 0.6911 5.5559 4.7010 H 0 0 0 0 0 0 1.8683 5.2394 3.4602 H 0 0 0 0 0 0 -0.4935 3.4166 4.1145 H 0 0 0 0 0 0 1.2100 3.1141 4.4090 H 0 0 0 0 0 0 0.7760 2.2115 0.0744 H 0 0 0 0 0 0 1.6773 1.6930 -1.8723 H 0 0 0 0 0 0 3.4228 1.8505 -3.6024 H 0 0 0 0 0 0 5.5865 0.6570 -3.3172 H 0 0 0 0 0 0 5.9901 -0.7033 -1.2744 H 0 0 0 0 0 0 4.2538 -0.8692 0.4742 H 0 0 0 0 0 0 -1.7624 1.4605 -0.7536 H 0 0 0 0 0 0 -2.7915 1.1941 -2.9948 H 0 0 0 0 0 0 -1.9412 -0.5412 -4.5598 H 0 0 0 0 0 0 -0.0588 -2.0164 -3.8742 H 0 0 0 0 0 0 0.9780 -1.7547 -1.6393 H 0 0 0 0 0 0 -0.0076 5.8682 2.7026 N 0 3 0 0 0 0 0.1347 5.3544 1.8405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 52 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01699491 > 11_S_21_10_13_12 > 13_R_15_10_11_14 > 39.7421 > 0.000116645 > 1 > 10_ANR_8_11_13_41 > 11_S_21_10_13_12 > 13_R_15_10_11_14 > 10_ANR_8_11_13_41 > 11_S_21_10_13_12 > 13_R_15_10_11_14 > ZINC01699491-280 $$$$ ZINC01700406 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.6143 4.3950 0.0070 C 0 0 0 0 0 0 0.1767 3.1540 -0.4348 C 0 0 0 0 0 0 -1.3001 2.1706 -2.1714 C 0 0 0 0 0 0 -2.6431 1.4376 -2.3038 C 0 0 0 0 0 0 -0.0744 0.6880 -0.5988 C 0 0 0 0 0 0 -0.2056 0.1838 0.8592 C 0 0 0 0 0 0 -1.4908 -0.3664 1.1142 O 0 0 0 0 0 0 -2.5375 0.4415 1.3505 C 0 0 0 0 0 0 -2.4569 1.6734 1.3240 O 0 0 0 0 0 0 -3.8626 -0.3145 1.5569 C 0 0 2 0 0 0 -4.2153 -1.0874 0.2930 C 0 0 0 0 0 0 -3.6944 -2.3775 0.0514 C 0 0 0 0 0 0 -4.0228 -3.0570 -1.1377 C 0 0 0 0 0 0 -4.8747 -2.4531 -2.0829 C 0 0 0 0 0 0 -5.4068 -1.1725 -1.8368 C 0 0 0 0 0 0 -5.0861 -0.4904 -0.6477 C 0 0 0 0 0 0 -5.6210 0.7544 -0.4171 O 0 0 0 0 0 0 -5.8197 1.1379 0.8882 C 0 0 0 0 0 0 -4.9926 0.6381 1.9208 C 0 0 0 0 0 0 -5.2214 1.0242 3.2591 C 0 0 0 0 0 0 -6.2656 1.9195 3.5623 C 0 0 0 0 0 0 -7.0813 2.4272 2.5322 C 0 0 0 0 0 0 -6.8584 2.0366 1.1974 C 0 0 0 0 0 0 0.0647 5.1885 0.3231 H 0 0 0 0 0 0 -1.2315 4.8069 -0.7916 H 0 0 0 0 0 0 -1.2673 4.1763 0.8535 H 0 0 0 0 0 0 0.8166 2.8621 0.3995 H 0 0 0 0 0 0 0.8485 3.3991 -1.2599 H 0 0 0 0 0 0 -1.4787 3.2231 -2.3947 H 0 0 0 0 0 0 -0.5946 1.8207 -2.9276 H 0 0 0 0 0 0 -3.0653 1.5857 -3.2988 H 0 0 0 0 0 0 -2.5538 0.3613 -2.1543 H 0 0 0 0 0 0 -3.3746 1.8153 -1.5879 H 0 0 0 0 0 0 -0.5021 -0.0681 -1.2587 H 0 0 0 0 0 0 0.9796 0.7485 -0.8755 H 0 0 0 0 0 0 0.5159 -0.6180 1.0197 H 0 0 0 0 0 0 0.0405 0.9628 1.5828 H 0 0 0 0 0 0 -3.7359 -1.0245 2.3743 H 0 0 0 0 0 0 -3.0457 -2.8521 0.7739 H 0 0 0 0 0 0 -3.6306 -4.0475 -1.3229 H 0 0 0 0 0 0 -5.1345 -2.9793 -2.9907 H 0 0 0 0 0 0 -6.0749 -0.7180 -2.5545 H 0 0 0 0 0 0 -4.6019 0.6407 4.0569 H 0 0 0 0 0 0 -6.4451 2.2166 4.5862 H 0 0 0 0 0 0 -7.8845 3.1113 2.7668 H 0 0 0 0 0 0 -7.4925 2.4189 0.4105 H 0 0 0 0 0 0 -0.7126 2.0219 -0.8121 N 0 3 0 0 0 0 -1.4954 2.0672 -0.1591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 47 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01700406 > 10_ANS_8_11_19_38 > 35.094 > 0.000102578 > 1 > 10_ANS_8_11_19_38 > 10_ANS_8_11_19_38 > ZINC01700406-281 $$$$ ZINC01717565 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.8470 -5.8057 -3.2015 C 0 0 0 0 0 0 4.6279 -5.0785 -3.1346 O 0 0 0 0 0 0 3.6069 -5.5855 -2.3625 C 0 0 0 0 0 0 3.6970 -6.7775 -1.6036 C 0 0 0 0 0 0 2.5949 -7.2172 -0.8415 C 0 0 0 0 0 0 2.6775 -8.4023 -0.0858 C 0 0 0 0 0 0 1.5553 -8.8028 0.6593 C 0 0 0 0 0 0 0.3979 -8.0080 0.6223 C 0 0 0 0 0 0 0.3083 -6.8716 -0.0938 N 0 0 0 0 0 0 1.3844 -6.4792 -0.8193 C 0 0 0 0 0 0 1.3005 -5.2867 -1.5792 C 0 0 0 0 0 0 2.4044 -4.8524 -2.3422 C 0 0 0 0 0 0 0.1373 -4.5995 -1.5477 N 0 0 0 0 0 0 -0.1074 -3.3156 -1.2633 C 0 0 0 0 0 0 -0.5831 -2.9565 0.0119 C 0 0 0 0 0 0 -0.8601 -1.6087 0.3078 C 0 0 0 0 0 0 -0.6663 -0.6189 -0.6756 C 0 0 0 0 0 0 -0.1840 -0.9755 -1.9558 C 0 0 0 0 0 0 0.0893 -2.3273 -2.2456 C 0 0 0 0 0 0 0.0306 0.0837 -3.0220 C 0 0 0 0 0 0 -2.3168 0.1368 -3.8393 C 0 0 0 0 0 0 -3.6077 0.9742 -3.8587 C 0 0 0 0 0 0 -3.3829 2.3252 -4.5522 C 0 0 0 0 0 0 -2.2079 3.0669 -3.8998 C 0 0 0 0 0 0 -0.9408 2.1934 -3.8796 C 0 0 0 0 0 0 -0.9778 0.6841 -0.4052 O 0 0 0 0 0 0 6.5427 -5.2830 -3.8578 H 0 0 0 0 0 0 6.3178 -5.8864 -2.2208 H 0 0 0 0 0 0 5.6941 -6.8043 -3.6131 H 0 0 0 0 0 0 4.6003 -7.3677 -1.5933 H 0 0 0 0 0 0 3.5798 -8.9967 -0.0747 H 0 0 0 0 0 0 1.5762 -9.7077 1.2515 H 0 0 0 0 0 0 -0.4799 -8.2921 1.1851 H 0 0 0 0 0 0 2.3428 -3.9493 -2.9264 H 0 0 0 0 0 0 -0.4429 -5.2274 -0.9846 H 0 0 0 0 0 0 -0.7349 -3.7125 0.7701 H 0 0 0 0 0 0 -1.2301 -1.3572 1.2914 H 0 0 0 0 0 0 0.4452 -2.6211 -3.2225 H 0 0 0 0 0 0 0.8504 0.7186 -2.6816 H 0 0 0 0 0 0 0.3456 -0.3633 -3.9665 H 0 0 0 0 0 0 -2.0418 -0.1493 -4.8562 H 0 0 0 0 0 0 -2.5049 -0.7907 -3.2956 H 0 0 0 0 0 0 -3.9615 1.1368 -2.8389 H 0 0 0 0 0 0 -4.4008 0.4239 -4.3683 H 0 0 0 0 0 0 -4.2888 2.9319 -4.4976 H 0 0 0 0 0 0 -3.1832 2.1703 -5.6141 H 0 0 0 0 0 0 -2.4760 3.3593 -2.8828 H 0 0 0 0 0 0 -2.0121 3.9959 -4.4386 H 0 0 0 0 0 0 -0.1457 2.7294 -3.3579 H 0 0 0 0 0 0 -0.5887 2.0204 -4.8984 H 0 0 0 0 0 0 -1.1257 0.8298 0.5242 H 0 0 0 0 0 0 -1.1974 0.8912 -3.2110 N 0 3 0 0 0 0 -1.4713 1.0940 -2.2519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 52 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01717565 > -0.930593 > 0.000102511 > 1 > ZINC01717565-282 $$$$ ZINC01718136 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.3850 0.1006 0.3795 C 0 0 0 0 0 0 0.0948 1.5584 0.0611 C 0 0 0 0 0 0 -1.2523 1.9643 -0.0508 C 0 0 0 0 0 0 -1.5748 3.2930 -0.3816 C 0 0 0 0 0 0 -0.5487 4.2274 -0.6060 C 0 0 0 0 0 0 0.7973 3.8333 -0.4928 C 0 0 0 0 0 0 1.1323 2.5036 -0.1522 C 0 0 0 0 0 0 2.4342 2.1585 -0.0326 N 0 0 0 0 0 0 2.9994 1.8705 1.2829 C 0 0 0 0 0 0 4.1298 0.8322 1.1959 C 0 0 0 0 0 0 4.5313 1.4649 -1.1578 C 0 0 0 0 0 0 3.3984 2.5016 -1.0746 C 0 0 0 0 0 0 6.3429 0.3685 0.1488 C 0 0 0 0 0 0 7.3122 0.8111 1.2595 C 0 0 1 0 0 0 6.9408 0.4844 2.2329 H 0 0 0 0 0 0 8.7427 0.2785 1.0623 C 0 0 0 0 0 0 9.6494 0.6677 2.2145 C 0 0 0 0 0 0 10.5210 1.7710 2.0878 C 0 0 0 0 0 0 11.3502 2.1434 3.1632 C 0 0 0 0 0 0 11.3138 1.4143 4.3669 C 0 0 0 0 0 0 10.4505 0.3096 4.4947 C 0 0 0 0 0 0 9.6200 -0.0648 3.4209 C 0 0 0 0 0 0 7.3270 2.2286 1.2321 O 0 0 0 0 0 0 0.5679 -0.0276 1.4457 H 0 0 0 0 0 0 -0.4603 -0.5318 0.1062 H 0 0 0 0 0 0 1.2515 -0.2581 -0.1751 H 0 0 0 0 0 0 -2.0515 1.2547 0.1100 H 0 0 0 0 0 0 -2.6098 3.5941 -0.4668 H 0 0 0 0 0 0 -0.7954 5.2483 -0.8606 H 0 0 0 0 0 0 1.5678 4.5718 -0.6559 H 0 0 0 0 0 0 3.3765 2.8030 1.7072 H 0 0 0 0 0 0 2.2240 1.5251 1.9687 H 0 0 0 0 0 0 3.7122 -0.1425 0.9373 H 0 0 0 0 0 0 4.5944 0.7273 2.1769 H 0 0 0 0 0 0 4.1417 0.5250 -1.5533 H 0 0 0 0 0 0 5.2865 1.8179 -1.8621 H 0 0 0 0 0 0 2.8921 2.5706 -2.0401 H 0 0 0 0 0 0 3.8060 3.4929 -0.8679 H 0 0 0 0 0 0 6.0859 -0.6890 0.2328 H 0 0 0 0 0 0 6.8472 0.4884 -0.8121 H 0 0 0 0 0 0 8.7318 -0.8106 0.9917 H 0 0 0 0 0 0 9.1687 0.6367 0.1232 H 0 0 0 0 0 0 10.5684 2.3363 1.1674 H 0 0 0 0 0 0 12.0219 2.9849 3.0651 H 0 0 0 0 0 0 11.9551 1.6976 5.1901 H 0 0 0 0 0 0 10.4325 -0.2534 5.4175 H 0 0 0 0 0 0 8.9692 -0.9200 3.5341 H 0 0 0 0 0 0 8.0298 2.5208 1.8101 H 0 0 0 0 0 0 5.1354 1.2279 0.1772 N 0 3 0 0 0 0 5.5250 2.1162 0.4846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 49 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01718136 > 14_R_23_13_16_15 > 38.8711 > 9.34891e-05 > 1 > 14_R_23_13_16_15 > 14_R_23_13_16_15 > ZINC01718136-283 $$$$ ZINC01719653 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.3111 0.9315 -1.2064 C 0 0 0 0 0 0 -1.0183 1.6809 -0.9549 C 0 0 0 0 0 0 0.1718 0.9702 -0.7060 C 0 0 0 0 0 0 1.3702 1.6684 -0.4703 C 0 0 0 0 0 0 1.3847 3.0766 -0.4808 C 0 0 0 0 0 0 0.1922 3.8026 -0.7277 C 0 0 0 0 0 0 -1.0016 3.0907 -0.9626 C 0 0 0 0 0 0 0.1114 5.1779 -0.7550 O 0 0 0 0 0 0 1.2953 5.9257 -0.5330 C 0 0 0 0 0 0 0.8930 7.4035 -0.6286 C 0 0 2 0 0 0 0.2846 7.5519 -1.5229 H 0 0 0 0 0 0 2.0959 8.3624 -0.6329 C 0 0 0 0 0 0 1.0482 10.4602 -1.4765 C 0 0 0 0 0 0 0.4548 11.8113 -1.0414 C 0 0 0 0 0 0 1.4416 12.5896 -0.3008 N 0 0 0 0 0 0 2.0418 11.9032 0.8404 C 0 0 0 0 0 0 2.6361 10.5479 0.4211 C 0 0 0 0 0 0 1.8272 13.8254 -0.7023 C 0 0 0 0 0 0 0.8330 14.7975 -0.9491 C 0 0 0 0 0 0 1.1835 16.0953 -1.3602 C 0 0 0 0 0 0 2.5364 16.4311 -1.5336 C 0 0 0 0 0 0 3.5362 15.4685 -1.3018 C 0 0 0 0 0 0 3.1988 14.1538 -0.8883 C 0 0 0 0 0 0 4.1436 13.1635 -0.6877 O 0 0 0 0 0 0 5.5177 13.5064 -0.8113 C 0 0 0 0 0 0 0.1295 7.7350 0.5176 O 0 0 0 0 0 0 -2.8239 0.7372 -0.2640 H 0 0 0 0 0 0 -2.9791 1.5058 -1.8490 H 0 0 0 0 0 0 -2.1185 -0.0247 -1.6944 H 0 0 0 0 0 0 0.1703 -0.1110 -0.6943 H 0 0 0 0 0 0 2.2809 1.1187 -0.2801 H 0 0 0 0 0 0 2.3264 3.5683 -0.2945 H 0 0 0 0 0 0 -1.9157 3.6349 -1.1509 H 0 0 0 0 0 0 1.7371 5.6993 0.4395 H 0 0 0 0 0 0 2.0273 5.6885 -1.3073 H 0 0 0 0 0 0 2.7978 8.0326 0.1355 H 0 0 0 0 0 0 2.6365 8.3281 -1.5806 H 0 0 0 0 0 0 1.8207 10.6286 -2.2294 H 0 0 0 0 0 0 0.2684 9.8633 -1.9503 H 0 0 0 0 0 0 -0.4248 11.6618 -0.4127 H 0 0 0 0 0 0 0.1147 12.3593 -1.9227 H 0 0 0 0 0 0 1.2709 11.7576 1.5991 H 0 0 0 0 0 0 2.8056 12.5239 1.3131 H 0 0 0 0 0 0 2.9748 10.0164 1.3118 H 0 0 0 0 0 0 3.5138 10.7033 -0.2081 H 0 0 0 0 0 0 -0.2110 14.5616 -0.8055 H 0 0 0 0 0 0 0.4152 16.8348 -1.5369 H 0 0 0 0 0 0 2.8089 17.4290 -1.8482 H 0 0 0 0 0 0 4.5601 15.7705 -1.4586 H 0 0 0 0 0 0 6.1292 12.6334 -0.5833 H 0 0 0 0 0 0 5.7615 13.8205 -1.8272 H 0 0 0 0 0 0 5.7985 14.2946 -0.1112 H 0 0 0 0 0 0 -0.4948 7.0246 0.6529 H 0 0 0 0 0 0 1.6359 9.7362 -0.3184 N 0 3 0 0 0 0 0.8713 9.5582 0.3278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01719653 > 10_S_26_9_12_11 > 45.5317 > 6.102e-05 > 1 > 10_S_26_9_12_11 > 10_S_26_9_12_11 > ZINC01719653-284 $$$$ ZINC01720652 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 10.0203 -0.0407 1.1741 C 0 0 0 0 0 0 9.4283 -1.7583 -0.4761 C 0 0 0 0 0 0 7.8069 0.0228 0.0455 C 0 0 0 0 0 0 7.5728 1.5457 0.0380 C 0 0 0 0 0 0 6.0793 1.8971 0.0336 C 0 0 0 0 0 0 5.8680 3.3348 0.0195 N 0 0 0 0 0 0 4.6876 4.0012 0.0070 C 0 0 0 0 0 0 3.4713 3.2882 0.0086 C 0 0 0 0 0 0 2.2195 3.9478 -0.0039 C 0 0 0 0 0 0 0.9836 3.2329 -0.0022 C 0 0 0 0 0 0 0.9100 1.8141 0.0121 C 0 0 0 0 0 0 -0.3315 1.1520 0.0132 C 0 0 0 0 0 0 -1.5216 1.8954 -0.0001 C 0 0 0 0 0 0 -1.4625 3.2988 -0.0144 C 0 0 0 0 0 0 -0.2287 3.9803 -0.0156 C 0 0 0 0 0 0 -0.2373 5.3236 -0.0295 N 0 0 0 0 0 0 0.9285 5.9890 -0.0307 C 0 0 0 0 0 0 2.1990 5.3684 -0.0184 C 0 0 0 0 0 0 3.4159 6.1110 -0.0202 C 0 0 0 0 0 0 4.6626 5.4201 -0.0075 C 0 0 0 0 0 0 5.8711 6.1642 -0.0098 C 0 0 0 0 0 0 5.8585 7.5689 -0.0240 C 0 0 0 0 0 0 4.6345 8.2520 -0.0363 C 0 0 0 0 0 0 3.4278 7.5319 -0.0345 C 0 0 0 0 0 0 9.6284 -0.5830 2.0366 H 0 0 0 0 0 0 11.0685 -0.3195 1.0532 H 0 0 0 0 0 0 10.0028 1.0238 1.4089 H 0 0 0 0 0 0 8.9348 -1.9522 -1.4301 H 0 0 0 0 0 0 10.4858 -1.9947 -0.6065 H 0 0 0 0 0 0 9.0177 -2.4493 0.2626 H 0 0 0 0 0 0 7.3656 -0.4258 0.9380 H 0 0 0 0 0 0 7.2702 -0.4021 -0.8054 H 0 0 0 0 0 0 8.0444 1.9888 -0.8409 H 0 0 0 0 0 0 8.0327 2.0084 0.9119 H 0 0 0 0 0 0 5.5916 1.4780 0.9161 H 0 0 0 0 0 0 5.5921 1.4619 -0.8412 H 0 0 0 0 0 0 6.6804 3.9337 0.0263 H 0 0 0 0 0 0 3.5149 2.2155 0.0201 H 0 0 0 0 0 0 1.7852 1.1885 0.0229 H 0 0 0 0 0 0 -0.3728 0.0720 0.0243 H 0 0 0 0 0 0 -2.4791 1.3952 0.0006 H 0 0 0 0 0 0 -2.3803 3.8688 -0.0246 H 0 0 0 0 0 0 0.8010 7.0585 -0.0422 H 0 0 0 0 0 0 6.8329 5.6787 -0.0009 H 0 0 0 0 0 0 6.7859 8.1238 -0.0256 H 0 0 0 0 0 0 4.6182 9.3329 -0.0473 H 0 0 0 0 0 0 2.5252 8.1208 -0.0445 H 0 0 0 0 0 0 9.2450 -0.3475 -0.0547 N 0 3 0 0 0 0 9.6378 0.2160 -0.7981 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 48 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 20 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01720652 > 53.2902 > 6.84179e-05 > 1 > ZINC01720652-285 $$$$ ZINC01724392 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.6712 3.8277 6.9976 C 0 0 0 0 0 0 -5.9086 5.1054 6.1875 C 0 0 0 0 0 0 -4.7761 5.3592 5.3705 O 0 0 0 0 0 0 -4.7650 6.4420 4.5792 C 0 0 0 0 0 0 -5.7034 7.2279 4.4831 O 0 0 0 0 0 0 -3.5577 6.5395 3.8717 N 0 0 0 0 0 0 -3.3349 7.6392 2.9282 C 0 0 0 0 0 0 -3.0800 7.0895 1.5152 C 0 0 0 0 0 0 -2.2026 4.9898 2.5067 C 0 0 0 0 0 0 -2.4723 5.5474 3.9160 C 0 0 0 0 0 0 -1.6557 5.5902 0.1557 C 0 0 0 0 0 0 -0.2767 4.9316 0.1492 C 0 0 0 0 0 0 -0.0593 3.5777 -0.2417 C 0 0 0 0 0 0 -1.1073 2.7126 -0.6528 C 0 0 0 0 0 0 -0.8416 1.3818 -1.0278 C 0 0 0 0 0 0 0.4726 0.8872 -1.0015 C 0 0 0 0 0 0 1.5247 1.7266 -0.5991 C 0 0 0 0 0 0 1.2662 3.0600 -0.2212 C 0 0 0 0 0 0 2.3462 3.8701 0.1768 C 0 0 0 0 0 0 2.1271 5.1984 0.5712 C 0 0 0 0 0 0 0.8236 5.7232 0.5645 C 0 0 0 0 0 0 0.6192 7.0042 0.9987 O 0 0 0 0 0 0 -5.5182 2.9682 6.3448 H 0 0 0 0 0 0 -4.7956 3.9253 7.6399 H 0 0 0 0 0 0 -6.5281 3.6112 7.6363 H 0 0 0 0 0 0 -6.0787 5.9492 6.8583 H 0 0 0 0 0 0 -6.7988 4.9969 5.5660 H 0 0 0 0 0 0 -2.4786 8.2217 3.2718 H 0 0 0 0 0 0 -4.1721 8.3404 2.8993 H 0 0 0 0 0 0 -2.8233 7.9140 0.8474 H 0 0 0 0 0 0 -3.9961 6.6414 1.1249 H 0 0 0 0 0 0 -3.0438 4.3696 2.1914 H 0 0 0 0 0 0 -1.3308 4.3342 2.5440 H 0 0 0 0 0 0 -1.5786 6.0406 4.3017 H 0 0 0 0 0 0 -2.6543 4.7150 4.5971 H 0 0 0 0 0 0 -1.5965 6.4373 -0.5302 H 0 0 0 0 0 0 -2.4618 4.9679 -0.2216 H 0 0 0 0 0 0 -2.1383 3.0164 -0.7053 H 0 0 0 0 0 0 -1.6484 0.7344 -1.3428 H 0 0 0 0 0 0 0.6755 -0.1342 -1.2929 H 0 0 0 0 0 0 2.5333 1.3374 -0.5848 H 0 0 0 0 0 0 3.3515 3.4718 0.1870 H 0 0 0 0 0 0 2.9715 5.7958 0.8856 H 0 0 0 0 0 0 1.4340 7.4925 1.0706 H 0 0 0 0 0 0 -1.9931 6.0782 1.5137 N 0 3 0 0 0 0 -1.1434 6.5683 1.7828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 45 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 45 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01724392 > 25.7331 > 9.59656e-05 > 1 > ZINC01724392-286 $$$$ ZINC01726503 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.2243 6.9376 -3.7114 C 0 0 0 0 0 0 4.3576 5.4536 -4.0620 C 0 0 0 0 0 0 3.9987 4.6756 -2.9326 O 0 0 0 0 0 0 4.0127 3.3418 -3.0271 C 0 0 0 0 0 0 4.3011 2.6857 -4.0248 O 0 0 0 0 0 0 3.5836 2.6540 -1.7366 C 0 0 0 0 0 0 2.0586 2.7491 -1.5268 C 0 0 0 0 0 0 1.5090 1.9569 -0.3123 C 0 0 1 0 0 0 -0.0314 1.9683 -0.3190 C 0 0 0 0 0 0 -0.4163 0.7119 0.4489 C 0 0 0 0 0 0 1.7852 0.4409 -0.4637 C 0 0 0 0 0 0 0.9061 -1.2826 1.1172 C 0 0 0 0 0 0 2.1118 2.4512 1.0462 C 0 0 0 0 0 0 1.5792 3.7342 1.5317 N 0 0 0 0 0 0 2.0147 4.8929 0.9700 C 0 0 0 0 0 0 3.3884 5.1371 0.7405 C 0 0 0 0 0 0 3.8079 6.3202 0.1016 C 0 0 0 0 0 0 2.8606 7.2771 -0.3079 C 0 0 0 0 0 0 1.4926 7.0592 -0.0605 C 0 0 0 0 0 0 1.0721 5.8822 0.5871 C 0 0 0 0 0 0 -0.6476 5.6670 0.9457 S 0 0 0 0 0 0 -0.5331 4.5606 2.3215 C 0 0 0 0 0 0 0.6077 3.7318 2.4828 C 0 0 0 0 0 0 0.6956 2.9118 3.6324 C 0 0 0 0 0 0 -0.3506 2.8864 4.5756 C 0 0 0 0 0 0 -1.4947 3.6836 4.3838 C 0 0 0 0 0 0 -1.5829 4.5240 3.2584 C 0 0 0 0 0 0 4.4929 7.5623 -4.5635 H 0 0 0 0 0 0 3.2008 7.1828 -3.4270 H 0 0 0 0 0 0 4.8788 7.2054 -2.8818 H 0 0 0 0 0 0 5.3827 5.2260 -4.3586 H 0 0 0 0 0 0 3.7098 5.2072 -4.9047 H 0 0 0 0 0 0 4.1274 3.1144 -0.9138 H 0 0 0 0 0 0 3.9084 1.6156 -1.7916 H 0 0 0 0 0 0 1.5716 2.3986 -2.4388 H 0 0 0 0 0 0 1.7693 3.7976 -1.4493 H 0 0 0 0 0 0 -0.4086 1.8903 -1.3401 H 0 0 0 0 0 0 -0.4777 2.8710 0.0929 H 0 0 0 0 0 0 -0.3730 0.9146 1.5211 H 0 0 0 0 0 0 -1.4288 0.3770 0.2177 H 0 0 0 0 0 0 2.7167 0.1452 0.0237 H 0 0 0 0 0 0 1.8907 0.1717 -1.5165 H 0 0 0 0 0 0 0.0002 -1.8051 1.4290 H 0 0 0 0 0 0 1.6115 -2.0312 0.7526 H 0 0 0 0 0 0 1.3419 -0.8067 1.9975 H 0 0 0 0 0 0 1.9378 1.6822 1.7962 H 0 0 0 0 0 0 3.1981 2.4957 0.9821 H 0 0 0 0 0 0 4.1388 4.4299 1.0567 H 0 0 0 0 0 0 4.8597 6.4956 -0.0741 H 0 0 0 0 0 0 3.1832 8.1856 -0.7968 H 0 0 0 0 0 0 0.7655 7.8033 -0.3516 H 0 0 0 0 0 0 1.5744 2.3141 3.8195 H 0 0 0 0 0 0 -0.2703 2.2665 5.4576 H 0 0 0 0 0 0 -2.2943 3.6719 5.1118 H 0 0 0 0 0 0 -2.4469 5.1588 3.1234 H 0 0 0 0 0 0 0.6011 -0.2894 0.0614 N 0 3 1 0 0 0 0.2169 -0.7967 -0.7254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 56 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 56 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 56 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01726503 > 8_S_11_13_9_7 > 56_S_11_10_12_57 > 68.2621 > 6.34702e-05 > 1 > 8_S_11_13_9_7 > 56_S_11_10_12_57 > 8_S_11_13_9_7 > 56_S_11_10_12_57 > ZINC01726503-287 $$$$ ZINC01729452 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.7911 -2.6141 -0.2471 C 0 0 0 0 0 0 -1.0024 -1.3103 -0.3104 C 0 0 0 0 0 0 -1.4188 -0.3398 0.3297 O 0 0 0 0 0 0 0.2323 -1.3003 -1.1550 C 0 0 0 0 0 0 0.2982 -2.1484 -2.2880 C 0 0 0 0 0 0 1.4299 -2.1520 -3.1254 C 0 0 0 0 0 0 2.5146 -1.3040 -2.8444 C 0 0 0 0 0 0 2.4636 -0.4506 -1.7284 C 0 0 0 0 0 0 1.3311 -0.4350 -0.8886 C 0 0 0 0 0 0 1.3566 0.4021 0.1969 O 0 0 0 0 0 0 0.8219 1.6907 -0.0571 C 0 0 0 0 0 0 0.1758 2.1622 1.2559 C 0 0 2 0 0 0 -0.1623 1.2916 1.8195 H 0 0 0 0 0 0 -1.0036 3.1185 1.0324 C 0 0 0 0 0 0 -2.2907 2.8478 3.1416 C 0 0 0 0 0 0 -2.5171 3.4557 4.5349 C 0 0 0 0 0 0 -2.9765 4.8429 4.4489 N 0 0 0 0 0 0 -2.1526 5.7160 3.6116 C 0 0 0 0 0 0 -1.9061 5.1036 2.2213 C 0 0 0 0 0 0 -3.9865 5.3205 5.2187 C 0 0 0 0 0 0 -3.8997 6.6023 5.8111 C 0 0 0 0 0 0 -4.9492 7.0982 6.6087 C 0 0 0 0 0 0 -6.1013 6.3200 6.8228 C 0 0 0 0 0 0 -6.2008 5.0445 6.2378 C 0 0 0 0 0 0 -5.1503 4.5481 5.4418 C 0 0 0 0 0 0 1.1215 2.8591 2.0475 O 0 0 0 0 0 0 -1.1157 -3.4685 -0.2020 H 0 0 0 0 0 0 -2.4222 -2.6310 0.6411 H 0 0 0 0 0 0 -2.4295 -2.7147 -1.1244 H 0 0 0 0 0 0 -0.5210 -2.8067 -2.5396 H 0 0 0 0 0 0 1.4670 -2.8073 -3.9849 H 0 0 0 0 0 0 3.3868 -1.3108 -3.4829 H 0 0 0 0 0 0 3.3050 0.1921 -1.5127 H 0 0 0 0 0 0 1.5975 2.3740 -0.4067 H 0 0 0 0 0 0 0.0652 1.6420 -0.8438 H 0 0 0 0 0 0 -0.6836 3.9039 0.3451 H 0 0 0 0 0 0 -1.8439 2.6097 0.5553 H 0 0 0 0 0 0 -3.2490 2.7280 2.6328 H 0 0 0 0 0 0 -1.8671 1.8488 3.2515 H 0 0 0 0 0 0 -1.5847 3.4419 5.1025 H 0 0 0 0 0 0 -3.2089 2.8325 5.1028 H 0 0 0 0 0 0 -1.2055 5.9014 4.1218 H 0 0 0 0 0 0 -2.6301 6.6894 3.4830 H 0 0 0 0 0 0 -1.1945 5.7268 1.6770 H 0 0 0 0 0 0 -2.8352 5.1074 1.6482 H 0 0 0 0 0 0 -3.0222 7.2176 5.6814 H 0 0 0 0 0 0 -4.8688 8.0761 7.0615 H 0 0 0 0 0 0 -6.9069 6.7007 7.4355 H 0 0 0 0 0 0 -7.0871 4.4475 6.3987 H 0 0 0 0 0 0 -5.2673 3.5734 4.9938 H 0 0 0 0 0 0 1.9143 2.3297 2.0780 H 0 0 0 0 0 0 -1.3991 3.7138 2.3291 N 0 3 0 0 0 0 -0.5096 3.7654 2.8180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01729452 > 12_S_26_11_14_13 > 50.3216 > 0.000104274 > 1 > 12_S_26_11_14_13 > 12_S_26_11_14_13 > ZINC01729452-288 $$$$ ZINC01729464 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 10.2907 7.5845 -3.1646 C 0 0 0 0 0 0 10.5910 8.5954 -2.0696 C 0 0 0 0 0 0 11.4526 9.6719 -2.3705 C 0 0 0 0 0 0 11.7950 10.6131 -1.3827 C 0 0 0 0 0 0 11.2785 10.4821 -0.0818 C 0 0 0 0 0 0 10.4153 9.4146 0.2270 C 0 0 0 0 0 0 10.0572 8.4695 -0.7602 C 0 0 0 0 0 0 9.2111 7.4651 -0.4377 N 0 0 0 0 0 0 9.4540 6.6345 0.7379 C 0 0 0 0 0 0 8.9202 5.2065 0.5379 C 0 0 0 0 0 0 7.3301 6.0145 -1.1533 C 0 0 0 0 0 0 7.8523 7.4494 -0.9716 C 0 0 0 0 0 0 6.9261 3.8511 0.0119 C 0 0 0 0 0 0 5.3833 3.8362 -0.0555 C 0 0 0 0 0 0 4.8040 2.4182 -0.0220 C 0 0 0 0 0 0 5.5612 1.4518 0.0423 O 0 0 0 0 0 0 3.3542 2.2719 -0.0691 C 0 0 0 0 0 0 2.5931 1.1262 -0.0536 C 0 0 0 0 0 0 1.2257 1.5491 -0.1192 C 0 0 0 0 0 0 -0.0461 0.9342 -0.1423 C 0 0 0 0 0 0 -1.2231 1.7125 -0.2143 C 0 0 0 0 0 0 -1.1520 3.1210 -0.2645 C 0 0 0 0 0 0 0.1032 3.7598 -0.2429 C 0 0 0 0 0 0 1.2581 2.9659 -0.1711 C 0 0 0 0 0 0 2.5690 3.3966 -0.1397 O 0 0 0 0 0 0 9.3482 7.8231 -3.6561 H 0 0 0 0 0 0 11.0744 7.5906 -3.9229 H 0 0 0 0 0 0 10.2361 6.5731 -2.7633 H 0 0 0 0 0 0 11.8652 9.7798 -3.3637 H 0 0 0 0 0 0 12.4577 11.4331 -1.6225 H 0 0 0 0 0 0 11.5421 11.2041 0.6778 H 0 0 0 0 0 0 10.0208 9.3425 1.2294 H 0 0 0 0 0 0 8.9843 7.1007 1.6059 H 0 0 0 0 0 0 10.5253 6.5987 0.9494 H 0 0 0 0 0 0 9.0248 4.6525 1.4724 H 0 0 0 0 0 0 9.5311 4.6881 -0.2042 H 0 0 0 0 0 0 7.8668 5.5309 -1.9720 H 0 0 0 0 0 0 6.2818 6.0593 -1.4492 H 0 0 0 0 0 0 7.2078 8.0035 -0.2869 H 0 0 0 0 0 0 7.8059 7.9872 -1.9203 H 0 0 0 0 0 0 7.2356 3.2887 0.8959 H 0 0 0 0 0 0 7.3498 3.3235 -0.8457 H 0 0 0 0 0 0 5.0213 4.3093 -0.9679 H 0 0 0 0 0 0 4.9547 4.3845 0.7837 H 0 0 0 0 0 0 2.9524 0.1083 -0.0025 H 0 0 0 0 0 0 -0.1199 -0.1428 -0.1046 H 0 0 0 0 0 0 -2.1893 1.2248 -0.2311 H 0 0 0 0 0 0 -2.0611 3.7056 -0.3194 H 0 0 0 0 0 0 0.1761 4.8354 -0.2805 H 0 0 0 0 0 0 7.5011 5.2208 0.0937 N 0 3 0 0 0 0 7.0081 5.7249 0.8166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 50 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01729464 > 43.2995 > 9.27528e-05 > 1 > ZINC01729464-289 $$$$ ZINC01736341 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5952 4.0817 0.4564 C 0 0 0 0 0 0 -1.3123 3.2917 0.2984 C 0 0 0 0 0 0 -1.3422 1.9882 -0.2325 C 0 0 0 0 0 0 -0.1485 1.2570 -0.3811 C 0 0 0 0 0 0 1.0966 1.8124 -0.0056 C 0 0 0 0 0 0 1.1120 3.1236 0.5236 C 0 0 0 0 0 0 -0.0795 3.8578 0.6749 C 0 0 0 0 0 0 2.3464 1.0446 -0.1628 C 0 0 0 0 0 0 2.4284 -0.3350 0.0953 C 0 0 0 0 0 0 3.5687 -1.0353 -0.0490 N 0 0 0 0 0 0 4.6236 -0.3510 -0.4483 C 0 0 0 0 0 0 4.6933 0.9317 -0.7242 N 0 0 0 0 0 0 3.5524 1.6330 -0.5829 C 0 0 0 0 0 0 5.8007 -1.0336 -0.6058 N 0 0 0 0 0 0 5.9687 -2.4734 -0.5107 C 0 0 0 0 0 0 7.4474 -2.8843 -0.4641 C 0 0 0 0 0 0 7.6118 -4.4082 -0.3155 C 0 0 0 0 0 0 9.8723 -4.6610 -1.3293 C 0 0 0 0 0 0 11.3187 -5.1214 -1.0658 C 0 0 0 0 0 0 11.2980 -6.4646 -0.6047 O 0 0 0 0 0 0 10.6010 -6.6179 0.6231 C 0 0 0 0 0 0 9.1311 -6.2105 0.4113 C 0 0 0 0 0 0 -2.7952 4.6592 -0.4465 H 0 0 0 0 0 0 -3.4424 3.4188 0.6348 H 0 0 0 0 0 0 -2.5271 4.7722 1.2976 H 0 0 0 0 0 0 -2.2811 1.5444 -0.5314 H 0 0 0 0 0 0 -0.2046 0.2634 -0.8010 H 0 0 0 0 0 0 2.0399 3.5829 0.8317 H 0 0 0 0 0 0 -0.0424 4.8578 1.0829 H 0 0 0 0 0 0 1.5657 -0.8927 0.4290 H 0 0 0 0 0 0 3.6083 2.6863 -0.8159 H 0 0 0 0 0 0 6.5352 -0.4541 -0.9798 H 0 0 0 0 0 0 5.4527 -2.8216 0.3863 H 0 0 0 0 0 0 5.4627 -2.9348 -1.3603 H 0 0 0 0 0 0 7.9367 -2.5323 -1.3727 H 0 0 0 0 0 0 7.9287 -2.3771 0.3738 H 0 0 0 0 0 0 7.0245 -4.7274 0.5481 H 0 0 0 0 0 0 7.1859 -4.9232 -1.1792 H 0 0 0 0 0 0 9.4513 -5.2418 -2.1526 H 0 0 0 0 0 0 9.8882 -3.6206 -1.6548 H 0 0 0 0 0 0 11.8143 -4.4771 -0.3374 H 0 0 0 0 0 0 11.9044 -5.0709 -1.9846 H 0 0 0 0 0 0 11.0714 -6.0201 1.4059 H 0 0 0 0 0 0 10.6628 -7.6603 0.9386 H 0 0 0 0 0 0 8.5911 -6.2974 1.3561 H 0 0 0 0 0 0 8.6585 -6.9058 -0.2858 H 0 0 0 0 0 0 9.0265 -4.8236 -0.1150 N 0 3 0 0 0 0 9.4053 -4.2167 0.6006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01736341 > -65.4466 > 6.96957e-05 > 1 > ZINC01736341-290 $$$$ ZINC01736354 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.9671 1.4528 -0.1972 C 0 0 0 0 0 0 0.3349 1.0149 -0.4958 C 0 0 0 0 0 0 1.3878 1.9451 -0.5571 C 0 0 0 0 0 0 1.1317 3.3084 -0.3192 C 0 0 0 0 0 0 -0.1818 3.7847 -0.0137 C 0 0 0 0 0 0 -1.2140 2.8195 0.0391 C 0 0 0 0 0 0 -0.2099 5.2180 0.1914 C 0 0 0 0 0 0 1.0362 5.7877 0.0491 C 0 0 0 0 0 0 2.2843 4.6326 -0.3426 S 0 0 0 0 0 0 1.4051 7.2010 0.1730 C 0 0 0 0 0 0 0.4715 8.2405 0.0173 C 0 0 0 0 0 0 0.8012 9.5409 0.1306 N 0 0 0 0 0 0 2.0671 9.7964 0.4001 C 0 0 0 0 0 0 3.0426 8.9342 0.5745 N 0 0 0 0 0 0 2.7153 7.6321 0.4610 C 0 0 0 0 0 0 2.4384 11.1091 0.5215 N 0 0 0 0 0 0 1.5439 12.2535 0.5057 C 0 0 0 0 0 0 2.3040 13.5828 0.3926 C 0 0 0 0 0 0 1.3451 14.7860 0.3298 C 0 0 0 0 0 0 2.8644 16.5481 1.2178 C 0 0 0 0 0 0 3.5496 17.8897 0.8954 C 0 0 0 0 0 0 2.5584 18.8349 0.5195 O 0 0 0 0 0 0 1.8495 18.4577 -0.6519 C 0 0 0 0 0 0 1.1061 17.1374 -0.3763 C 0 0 0 0 0 0 -1.7780 0.7390 -0.1491 H 0 0 0 0 0 0 0.5250 -0.0346 -0.6773 H 0 0 0 0 0 0 2.3919 1.6193 -0.7853 H 0 0 0 0 0 0 -2.2193 3.1380 0.2674 H 0 0 0 0 0 0 -1.1215 5.7406 0.4352 H 0 0 0 0 0 0 -0.5639 8.0310 -0.2072 H 0 0 0 0 0 0 3.5233 6.9326 0.6148 H 0 0 0 0 0 0 3.4032 11.2136 0.7923 H 0 0 0 0 0 0 0.8551 12.1401 -0.3337 H 0 0 0 0 0 0 0.9373 12.2274 1.4126 H 0 0 0 0 0 0 2.9778 13.6733 1.2451 H 0 0 0 0 0 0 2.9260 13.5588 -0.5037 H 0 0 0 0 0 0 0.6291 14.6040 -0.4745 H 0 0 0 0 0 0 0.7586 14.8540 1.2486 H 0 0 0 0 0 0 2.2309 16.6672 2.0992 H 0 0 0 0 0 0 3.6294 15.8159 1.4775 H 0 0 0 0 0 0 4.2887 17.7773 0.1001 H 0 0 0 0 0 0 4.0809 18.2627 1.7720 H 0 0 0 0 0 0 2.5336 18.3609 -1.4969 H 0 0 0 0 0 0 1.1394 19.2456 -0.9062 H 0 0 0 0 0 0 0.5799 16.8225 -1.2794 H 0 0 0 0 0 0 0.3452 17.3023 0.3896 H 0 0 0 0 0 0 2.0444 16.0734 0.0695 N 0 3 0 0 0 0 2.6754 15.9061 -0.7036 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01736354 > -57.0262 > 0.000125841 > 1 > ZINC01736354-291 $$$$ ZINC01739545 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.9487 10.7302 -0.7496 C 0 0 0 0 0 0 5.0965 9.6702 -1.1602 O 0 0 0 0 0 0 4.7915 9.5485 -2.5021 C 0 0 0 0 0 0 5.3053 10.4246 -3.4927 C 0 0 0 0 0 0 4.9676 10.2563 -4.8473 C 0 0 0 0 0 0 4.1129 9.2107 -5.2315 C 0 0 0 0 0 0 3.5970 8.3351 -4.2594 C 0 0 0 0 0 0 3.9250 8.4929 -2.8918 C 0 0 0 0 0 0 3.3909 7.5708 -1.8660 C 0 0 0 0 0 0 2.6376 6.4742 -2.0876 C 0 0 0 0 0 0 2.1928 5.6829 -0.9705 C 0 0 0 0 0 0 1.4845 4.6166 -1.1095 N 0 0 0 0 0 0 1.1351 3.9449 0.0129 N 0 0 0 0 0 0 2.0152 2.8035 0.2784 C 0 0 0 0 0 0 1.5294 1.5305 -0.4395 C 0 0 0 0 0 0 -0.7622 2.4615 -0.6145 C 0 0 0 0 0 0 -0.3128 3.7505 0.0976 C 0 0 0 0 0 0 -0.3798 0.0128 -0.8192 C 0 0 0 0 0 0 -1.7097 -0.4207 -0.2332 C 0 0 0 0 0 0 -1.7575 -1.0127 1.0483 C 0 0 0 0 0 0 -2.9936 -1.3983 1.6016 C 0 0 0 0 0 0 -4.1838 -1.1977 0.8775 C 0 0 0 0 0 0 -4.1394 -0.6167 -0.4037 C 0 0 0 0 0 0 -2.9053 -0.2305 -0.9606 C 0 0 0 0 0 0 6.0796 10.6879 0.3316 H 0 0 0 0 0 0 6.9372 10.6466 -1.2033 H 0 0 0 0 0 0 5.5197 11.7039 -0.9904 H 0 0 0 0 0 0 5.9658 11.2398 -3.2415 H 0 0 0 0 0 0 5.3657 10.9312 -5.5916 H 0 0 0 0 0 0 3.8520 9.0805 -6.2720 H 0 0 0 0 0 0 2.9407 7.5454 -4.5874 H 0 0 0 0 0 0 3.6410 7.8292 -0.8459 H 0 0 0 0 0 0 2.3539 6.1633 -3.0805 H 0 0 0 0 0 0 2.5000 6.0496 0.0116 H 0 0 0 0 0 0 2.0408 2.6420 1.3573 H 0 0 0 0 0 0 3.0404 3.0396 -0.0161 H 0 0 0 0 0 0 2.1155 0.6769 -0.0951 H 0 0 0 0 0 0 1.7171 1.6284 -1.5109 H 0 0 0 0 0 0 -0.6933 2.6043 -1.6948 H 0 0 0 0 0 0 -1.8146 2.2859 -0.3886 H 0 0 0 0 0 0 -0.5868 3.7125 1.1532 H 0 0 0 0 0 0 -0.8321 4.6177 -0.3174 H 0 0 0 0 0 0 -0.4483 0.1003 -1.9055 H 0 0 0 0 0 0 0.3441 -0.7797 -0.6194 H 0 0 0 0 0 0 -0.8559 -1.1898 1.6180 H 0 0 0 0 0 0 -3.0340 -1.8573 2.5803 H 0 0 0 0 0 0 -5.1321 -1.4997 1.3012 H 0 0 0 0 0 0 -5.0563 -0.4756 -0.9601 H 0 0 0 0 0 0 -2.8936 0.2062 -1.9499 H 0 0 0 0 0 0 0.0755 1.2917 -0.2195 N 0 3 0 0 0 0 -0.0515 1.1839 0.7767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01739545 > 54.1166 > 9.12117e-05 > 1 > ZINC01739545-292 $$$$ ZINC01741588 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.0330 -4.7485 7.7921 C 0 0 0 0 0 0 -5.5217 -5.5234 6.7341 C 0 0 0 0 0 0 -4.3366 -5.1324 6.0821 C 0 0 0 0 0 0 -3.6602 -3.9600 6.4858 C 0 0 0 0 0 0 -4.1715 -3.1902 7.5540 C 0 0 0 0 0 0 -5.3569 -3.5845 8.2034 C 0 0 0 0 0 0 -2.3959 -3.5209 5.7728 C 0 0 0 0 0 0 -1.4202 -1.6788 4.4467 C 0 0 0 0 0 0 -1.7440 -0.3727 3.7060 C 0 0 0 0 0 0 -2.7134 -0.5986 2.5261 C 0 0 0 0 0 0 -3.9379 -1.4474 2.9375 C 0 0 0 0 0 0 -3.5191 -2.7155 3.6991 C 0 0 0 0 0 0 -3.0951 0.7064 1.9263 N 0 0 1 0 0 0 -2.5997 1.0593 0.5715 C 0 0 0 0 0 0 -2.6434 0.0458 -0.5507 C 0 0 0 0 0 0 -1.3094 0.5090 -0.0015 C 0 0 0 0 0 0 -4.2310 1.7931 2.7016 S 0 0 0 0 0 0 -3.8743 3.1607 2.3040 O 0 0 0 0 0 0 -4.2949 1.4238 4.1260 O 0 0 0 0 0 0 -5.7964 1.3684 1.9304 C 0 0 0 0 0 0 -6.8390 0.8265 2.7102 C 0 0 0 0 0 0 -8.0591 0.4741 2.0984 C 0 0 0 0 0 0 -8.2330 0.6662 0.7129 C 0 0 0 0 0 0 -7.1923 1.2161 -0.0626 C 0 0 0 0 0 0 -5.9719 1.5701 0.5468 C 0 0 0 0 0 0 -6.9402 -5.0533 8.2962 H 0 0 0 0 0 0 -6.0397 -6.4231 6.4304 H 0 0 0 0 0 0 -3.9576 -5.7473 5.2775 H 0 0 0 0 0 0 -3.6642 -2.2989 7.8965 H 0 0 0 0 0 0 -5.7487 -3.0001 9.0251 H 0 0 0 0 0 0 -1.9590 -4.3530 5.2171 H 0 0 0 0 0 0 -1.6667 -3.2412 6.5358 H 0 0 0 0 0 0 -0.8268 -2.3361 3.8081 H 0 0 0 0 0 0 -0.8027 -1.4460 5.3164 H 0 0 0 0 0 0 -0.8214 0.0797 3.3371 H 0 0 0 0 0 0 -2.1474 0.3435 4.4204 H 0 0 0 0 0 0 -2.1809 -1.2015 1.7944 H 0 0 0 0 0 0 -4.6251 -0.8957 3.5743 H 0 0 0 0 0 0 -4.5124 -1.7188 2.0497 H 0 0 0 0 0 0 -2.9852 -3.3976 3.0347 H 0 0 0 0 0 0 -4.4229 -3.2361 4.0186 H 0 0 0 0 0 0 -2.8259 2.0953 0.3247 H 0 0 0 0 0 0 -2.9632 -0.9697 -0.3300 H 0 0 0 0 0 0 -2.9283 0.4090 -1.5369 H 0 0 0 0 0 0 -0.7248 1.1805 -0.6285 H 0 0 0 0 0 0 -0.7145 -0.1914 0.5780 H 0 0 0 0 0 0 -6.7066 0.6953 3.7740 H 0 0 0 0 0 0 -8.8668 0.0677 2.6910 H 0 0 0 0 0 0 -9.1723 0.4041 0.2450 H 0 0 0 0 0 0 -7.3348 1.3757 -1.1224 H 0 0 0 0 0 0 -5.1768 2.0065 -0.0390 H 0 0 0 0 0 0 -2.6643 -2.3728 4.8701 N 0 3 0 0 0 0 -3.1919 -1.7136 5.4288 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01741588 > 46.6497 > 7.85262e-05 > 1 > 13_R_17_10_14 > 13_R_17_10_14 > ZINC01741588-293 $$$$ ZINC01742685 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.2669 3.9651 6.8015 C 0 0 0 0 0 0 -3.0523 4.5768 6.4391 C 0 0 0 0 0 0 -1.8719 3.8121 6.3702 C 0 0 0 0 0 0 -1.8966 2.4299 6.6562 C 0 0 0 0 0 0 -3.1164 1.8270 7.0325 C 0 0 0 0 0 0 -4.2976 2.5905 7.1019 C 0 0 0 0 0 0 -0.6385 1.6230 6.5608 C 0 0 2 0 0 0 -0.0032 1.8032 7.4264 H 0 0 0 0 0 0 0.0248 1.3865 5.2148 C 0 0 0 0 0 0 -0.6278 0.2376 5.9474 C 0 0 1 0 0 0 -1.5793 -0.1289 5.5654 H 0 0 0 0 0 0 0.2266 -0.9031 6.4215 C 0 0 0 0 0 0 1.4581 -0.6852 7.0823 C 0 0 0 0 0 0 2.2499 -1.7716 7.5011 C 0 0 0 0 0 0 1.8196 -3.0899 7.2657 C 0 0 0 0 0 0 0.5946 -3.3195 6.6135 C 0 0 0 0 0 0 -0.1959 -2.2321 6.1947 C 0 0 0 0 0 0 -0.5660 1.8862 3.9023 C 0 0 0 0 0 0 1.1463 0.5262 2.6327 C 0 0 0 0 0 0 2.1970 1.5618 2.1714 C 0 0 0 0 0 0 2.2190 2.6652 3.0507 O 0 0 0 0 0 0 -0.7886 1.6123 1.4156 C 0 0 0 0 0 0 -0.6047 0.6357 0.2190 C 0 0 0 0 0 0 -1.1613 1.1971 -1.0989 C 0 0 0 0 0 0 -2.6407 1.5698 -0.9664 C 0 0 0 0 0 0 -2.8383 2.5660 0.1798 C 0 0 0 0 0 0 -2.2876 2.0177 1.5060 C 0 0 0 0 0 0 -5.1720 4.5531 6.8647 H 0 0 0 0 0 0 -3.0266 5.6364 6.2266 H 0 0 0 0 0 0 -0.9434 4.2978 6.1051 H 0 0 0 0 0 0 -3.1548 0.7760 7.2824 H 0 0 0 0 0 0 -5.2275 2.1250 7.3976 H 0 0 0 0 0 0 1.1084 1.4722 5.2699 H 0 0 0 0 0 0 1.8117 0.3154 7.2841 H 0 0 0 0 0 0 3.1862 -1.5952 8.0121 H 0 0 0 0 0 0 2.4237 -3.9240 7.5947 H 0 0 0 0 0 0 0.2586 -4.3330 6.4441 H 0 0 0 0 0 0 -1.1384 -2.4347 5.7067 H 0 0 0 0 0 0 -0.2362 2.9133 3.7412 H 0 0 0 0 0 0 -1.6454 1.9285 4.0409 H 0 0 0 0 0 0 1.4565 0.0861 3.5798 H 0 0 0 0 0 0 1.1802 -0.3285 1.9575 H 0 0 0 0 0 0 3.1858 1.0987 2.1710 H 0 0 0 0 0 0 2.0209 1.9056 1.1514 H 0 0 0 0 0 0 2.9836 3.2011 2.8668 H 0 0 0 0 0 0 -0.2260 2.5236 1.2034 H 0 0 0 0 0 0 -1.0953 -0.3158 0.4317 H 0 0 0 0 0 0 0.4456 0.4104 0.0386 H 0 0 0 0 0 0 -0.5884 2.0753 -1.4019 H 0 0 0 0 0 0 -1.0384 0.4647 -1.8988 H 0 0 0 0 0 0 -3.0021 2.0014 -1.9017 H 0 0 0 0 0 0 -3.2403 0.6744 -0.7932 H 0 0 0 0 0 0 -2.3454 3.5084 -0.0658 H 0 0 0 0 0 0 -3.8994 2.7992 0.2848 H 0 0 0 0 0 0 -2.4454 2.8024 2.2462 H 0 0 0 0 0 0 -2.8935 1.1648 1.8170 H 0 0 0 0 0 0 -0.2647 1.0369 2.7032 N 0 3 2 0 0 0 -0.8124 0.2035 2.8593 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC01742685 > 7_S_4_9_10_8 > 10_S_12_9_7_11 > 57_R_22_19_18_58 > 59.9864 > 7.78952e-05 > 1 > 7_S_4_9_10_8 > 10_S_12_9_7_11 > 57_R_22_19_18_58 > 7_S_4_9_10_8 > 10_S_12_9_7_11 > 57_R_22_19_18_58 > ZINC01742685-294 $$$$ ZINC01760213 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.9258 -1.9418 -3.0637 C 0 0 0 0 0 0 2.9712 -0.4143 -3.1520 C 0 0 0 0 0 0 1.7038 0.1011 -2.7808 O 0 0 0 0 0 0 1.4367 1.4062 -2.8960 C 0 0 0 0 0 0 2.2751 2.2363 -3.2565 O 0 0 0 0 0 0 0.0741 1.7594 -2.5264 C 0 0 0 0 0 0 -0.4497 2.9878 -1.9600 C 0 0 0 0 0 0 -1.8531 2.7891 -1.8629 C 0 0 0 0 0 0 -2.7495 3.7601 -1.3978 C 0 0 0 0 0 0 -2.2507 5.0103 -1.0029 C 0 0 0 0 0 0 -0.8645 5.2541 -1.0576 C 0 0 0 0 0 0 0.0387 4.2550 -1.5098 C 0 0 0 0 0 0 1.5360 4.5384 -1.4423 C 0 0 0 0 0 0 3.6663 5.3518 -2.3393 C 0 0 2 0 0 0 3.5883 6.2103 -1.6682 H 0 0 0 0 0 0 4.4900 5.8136 -3.5522 C 0 0 0 0 0 0 3.7901 6.9578 -4.2663 C 0 0 0 0 0 0 2.4422 6.4450 -4.7466 C 0 0 0 0 0 0 1.5423 5.9006 -3.6094 C 0 0 1 0 0 0 1.2155 6.7503 -3.0064 H 0 0 0 0 0 0 0.3183 5.2887 -4.3371 C 0 0 0 0 0 0 4.4696 4.2556 -1.6019 C 0 0 0 0 0 0 -0.3955 6.4791 -0.6857 O 0 0 0 0 0 0 -2.1801 1.5287 -2.2921 O 0 0 0 0 0 0 -1.0225 0.9296 -2.6994 C 0 0 0 0 0 0 -1.1828 -0.4099 -3.2600 C 0 0 0 0 0 0 -0.6896 -0.7239 -4.5460 C 0 0 0 0 0 0 -0.8468 -2.0188 -5.0779 C 0 0 0 0 0 0 -1.5071 -3.0111 -4.3292 C 0 0 0 0 0 0 -2.0134 -2.7049 -3.0520 C 0 0 0 0 0 0 -1.8540 -1.4090 -2.5233 C 0 0 0 0 0 0 2.6979 -2.2711 -2.0496 H 0 0 0 0 0 0 2.1613 -2.3505 -3.7257 H 0 0 0 0 0 0 3.8829 -2.3784 -3.3494 H 0 0 0 0 0 0 3.2168 -0.1072 -4.1698 H 0 0 0 0 0 0 3.7421 -0.0171 -2.4904 H 0 0 0 0 0 0 -3.8072 3.5413 -1.3561 H 0 0 0 0 0 0 -2.9431 5.7665 -0.6565 H 0 0 0 0 0 0 1.7215 5.2904 -0.6746 H 0 0 0 0 0 0 1.9773 3.6293 -1.0370 H 0 0 0 0 0 0 4.6627 4.9845 -4.2415 H 0 0 0 0 0 0 5.4774 6.1511 -3.2309 H 0 0 0 0 0 0 4.3883 7.2993 -5.1131 H 0 0 0 0 0 0 3.6658 7.8161 -3.6033 H 0 0 0 0 0 0 2.6101 5.6680 -5.4956 H 0 0 0 0 0 0 1.9284 7.2536 -5.2707 H 0 0 0 0 0 0 -0.5818 5.2571 -3.7298 H 0 0 0 0 0 0 0.0300 5.8909 -5.2003 H 0 0 0 0 0 0 0.5223 4.2834 -4.7081 H 0 0 0 0 0 0 4.5020 3.3233 -2.1672 H 0 0 0 0 0 0 5.5039 4.5696 -1.4508 H 0 0 0 0 0 0 4.0847 4.0392 -0.6056 H 0 0 0 0 0 0 -1.0554 7.0491 -0.3086 H 0 0 0 0 0 0 -0.1877 0.0314 -5.1318 H 0 0 0 0 0 0 -0.4661 -2.2517 -6.0621 H 0 0 0 0 0 0 -1.6320 -4.0047 -4.7364 H 0 0 0 0 0 0 -2.5273 -3.4637 -2.4790 H 0 0 0 0 0 0 -2.2488 -1.1808 -1.5436 H 0 0 0 0 0 0 2.2626 4.9291 -2.6984 N 0 3 0 0 0 0 2.3571 4.0637 -3.2239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 25 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 59 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 14 59 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 59 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC01760213 > 14_S_59_16_22_15 > 19_R_59_18_21_20 > 25.7039 > 9.11946e-05 > 1 > 14_S_59_16_22_15 > 19_R_59_18_21_20 > 14_S_59_16_22_15 > 19_R_59_18_21_20 > ZINC01760213-295 $$$$ ZINC01768313 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.1121 0.6788 -1.4134 C 0 0 0 0 0 0 -6.9828 -0.1118 -0.7477 C 0 0 0 0 0 0 -5.8756 0.7511 -0.5242 O 0 0 0 0 0 0 -4.7533 0.2737 0.0533 C 0 0 0 0 0 0 -4.6497 -0.8963 0.4230 O 0 0 0 0 0 0 -3.6869 1.3330 0.1908 C 0 0 0 0 0 0 -4.0811 2.6807 -0.0061 C 0 0 0 0 0 0 -1.8767 3.5136 0.3176 C 0 0 0 0 0 0 -0.9996 4.6295 0.3709 C 0 0 0 0 0 0 -1.4498 5.9585 0.1571 C 0 0 0 0 0 0 -0.5478 7.0382 0.2182 C 0 0 0 0 0 0 0.8116 6.8087 0.4928 C 0 0 0 0 0 0 1.2725 5.4979 0.7072 C 0 0 0 0 0 0 0.3748 4.4122 0.6473 C 0 0 0 0 0 0 0.8540 3.1083 0.8661 C 0 0 0 0 0 0 -0.0207 2.0093 0.8110 C 0 0 0 0 0 0 -1.4000 2.1888 0.5320 C 0 0 0 0 0 0 -2.3031 1.0835 0.4707 C 0 0 0 0 0 0 -1.7937 -0.1605 0.6563 N 0 0 0 0 0 0 -2.0213 -0.9723 1.8469 C 0 0 0 0 0 0 -2.0166 -2.4764 1.5113 C 0 0 0 0 0 0 -2.3894 -3.3630 2.7189 C 0 0 0 0 0 0 -1.2577 -5.4698 2.0269 C 0 0 0 0 0 0 -3.2796 -5.5571 3.4127 C 0 0 0 0 0 0 -8.9751 0.0379 -1.5981 H 0 0 0 0 0 0 -8.4451 1.5046 -0.7841 H 0 0 0 0 0 0 -7.7974 1.0899 -2.3731 H 0 0 0 0 0 0 -6.6825 -0.9448 -1.3853 H 0 0 0 0 0 0 -7.3264 -0.5306 0.1995 H 0 0 0 0 0 0 -5.0963 2.9889 -0.2256 H 0 0 0 0 0 0 -2.4801 6.1944 -0.0581 H 0 0 0 0 0 0 -0.8940 8.0502 0.0540 H 0 0 0 0 0 0 1.5030 7.6397 0.5389 H 0 0 0 0 0 0 2.3214 5.3370 0.9174 H 0 0 0 0 0 0 1.9030 2.9474 1.0804 H 0 0 0 0 0 0 0.4026 1.0335 0.9972 H 0 0 0 0 0 0 -0.8461 -0.2389 0.3064 H 0 0 0 0 0 0 -1.2405 -0.7513 2.5775 H 0 0 0 0 0 0 -2.9649 -0.6896 2.3170 H 0 0 0 0 0 0 -2.7222 -2.6627 0.7000 H 0 0 0 0 0 0 -1.0317 -2.7462 1.1290 H 0 0 0 0 0 0 -1.6561 -3.2468 3.5196 H 0 0 0 0 0 0 -3.3383 -3.0000 3.1193 H 0 0 0 0 0 0 -0.5573 -5.4381 2.8637 H 0 0 0 0 0 0 -1.4200 -6.5181 1.7693 H 0 0 0 0 0 0 -0.7773 -5.0053 1.1655 H 0 0 0 0 0 0 -4.2637 -5.1208 3.5927 H 0 0 0 0 0 0 -3.4385 -6.5939 3.1101 H 0 0 0 0 0 0 -2.7354 -5.5639 4.3590 H 0 0 0 0 0 0 -3.1889 3.6891 0.0621 N 0 3 0 0 0 0 -3.5135 4.6464 -0.0912 H 0 0 0 0 0 0 -2.5402 -4.8037 2.3692 N 0 3 0 0 0 0 -3.1207 -4.8453 1.5407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 50 2 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 52 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 52 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC01768313 > 123.197 > 6.79371e-05 > 1 > ZINC01768313-296 $$$$ ZINC01769214 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.6529 3.1498 3.9453 C 0 0 0 0 0 0 -1.4781 3.6569 4.5337 C 0 0 0 0 0 0 -0.2286 3.4299 3.9241 C 0 0 0 0 0 0 -0.1510 2.6946 2.7228 C 0 0 0 0 0 0 1.0963 2.4638 2.1071 C 0 0 0 0 0 0 1.1730 1.7293 0.9040 C 0 0 0 0 0 0 -0.0047 1.2143 0.3262 C 0 0 0 0 0 0 -1.2536 1.4427 0.9356 C 0 0 0 0 0 0 -1.3329 2.1828 2.1325 C 0 0 0 0 0 0 -2.5811 2.4134 2.7467 C 0 0 0 0 0 0 2.3568 1.4930 0.3075 N 0 0 0 0 0 0 3.4877 2.2061 0.1621 C 0 0 0 0 0 0 3.4705 3.6160 0.1792 C 0 0 0 0 0 0 4.6627 4.3463 0.0137 C 0 0 0 0 0 0 5.8948 3.6726 -0.1762 C 0 0 0 0 0 0 5.9010 2.2639 -0.1976 C 0 0 0 0 0 0 4.7088 1.5335 -0.0331 C 0 0 0 0 0 0 7.1079 4.3040 -0.3462 O 0 0 0 0 0 0 7.1361 5.7210 -0.3355 C 0 0 0 0 0 0 8.5943 6.1472 -0.5431 C 0 0 0 0 0 0 8.7694 7.6755 -0.5686 C 0 0 0 0 0 0 11.1167 7.8337 0.2475 C 0 0 0 0 0 0 12.5412 8.2937 -0.1160 C 0 0 0 0 0 0 12.5025 9.6661 -0.4799 O 0 0 0 0 0 0 11.6997 9.9131 -1.6250 C 0 0 0 0 0 0 10.2477 9.5091 -1.3073 C 0 0 0 0 0 0 -3.6106 3.3234 4.4148 H 0 0 0 0 0 0 -1.5357 4.2189 5.4547 H 0 0 0 0 0 0 0.6674 3.8206 4.3838 H 0 0 0 0 0 0 1.9975 2.8447 2.5637 H 0 0 0 0 0 0 0.0361 0.6484 -0.5928 H 0 0 0 0 0 0 -2.1488 1.0466 0.4795 H 0 0 0 0 0 0 -3.4875 2.0261 2.3042 H 0 0 0 0 0 0 2.3889 0.5937 -0.1506 H 0 0 0 0 0 0 2.5382 4.1455 0.3126 H 0 0 0 0 0 0 4.5960 5.4222 0.0349 H 0 0 0 0 0 0 6.8310 1.7343 -0.3412 H 0 0 0 0 0 0 4.7442 0.4540 -0.0495 H 0 0 0 0 0 0 6.5086 6.1178 -1.1356 H 0 0 0 0 0 0 6.7644 6.1016 0.6176 H 0 0 0 0 0 0 9.1895 5.7023 0.2545 H 0 0 0 0 0 0 8.9522 5.7134 -1.4778 H 0 0 0 0 0 0 8.1048 8.0778 -1.3359 H 0 0 0 0 0 0 8.4427 8.1132 0.3770 H 0 0 0 0 0 0 10.7836 8.3610 1.1438 H 0 0 0 0 0 0 11.1436 6.7732 0.4995 H 0 0 0 0 0 0 12.9565 7.6960 -0.9294 H 0 0 0 0 0 0 13.2072 8.1722 0.7393 H 0 0 0 0 0 0 12.0862 9.3659 -2.4868 H 0 0 0 0 0 0 11.7515 10.9741 -1.8726 H 0 0 0 0 0 0 9.6261 9.6682 -2.1904 H 0 0 0 0 0 0 9.8532 10.1594 -0.5236 H 0 0 0 0 0 0 10.1668 8.0901 -0.8701 N 0 3 0 0 0 0 10.4705 7.5304 -1.6566 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01769214 > 40.7448 > 0.000116275 > 1 > ZINC01769214-297 $$$$ ZINC01771010 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.2893 -5.5776 0.4874 C 0 0 0 0 0 0 -3.0345 -4.2952 0.0990 C 0 0 0 0 0 0 -2.0892 -3.2008 -0.4183 C 0 0 0 0 0 0 -2.8388 -1.9148 -0.8133 C 0 0 0 0 0 0 -2.5612 0.0033 -2.3695 C 0 0 0 0 0 0 -2.5971 -0.6594 -3.7589 C 0 0 0 0 0 0 -3.2153 0.2544 -4.8274 C 0 0 0 0 0 0 -3.2448 -0.4009 -6.2132 C 0 0 0 0 0 0 -1.2192 -0.1125 -0.2872 C 0 0 0 0 0 0 0.0497 0.5455 -0.8278 C 0 0 0 0 0 0 1.0170 -0.2523 -1.4794 C 0 0 0 0 0 0 2.2035 0.3296 -1.9556 C 0 0 0 0 0 0 2.4238 1.7083 -1.7928 C 0 0 0 0 0 0 1.4631 2.5310 -1.1598 C 0 0 0 0 0 0 0.2698 1.9391 -0.6789 C 0 0 0 0 0 0 -0.7104 2.6896 -0.0675 O 0 0 0 0 0 0 -0.6417 4.0375 0.1301 C 0 0 0 0 0 0 -1.5753 4.6307 0.6650 O 0 0 0 0 0 0 0.6014 4.7160 -0.3424 C 0 0 0 0 0 0 1.6375 3.9845 -0.9745 C 0 0 0 0 0 0 2.7952 4.6826 -1.4003 C 0 0 0 0 0 0 2.9187 6.0708 -1.2047 C 0 0 0 0 0 0 1.8859 6.7875 -0.5787 C 0 0 0 0 0 0 0.7312 6.1106 -0.1492 C 0 0 0 0 0 0 0.7872 -1.5861 -1.6754 O 0 0 0 0 0 0 -2.9846 -6.3360 0.8505 H 0 0 0 0 0 0 -1.7564 -6.0048 -0.3630 H 0 0 0 0 0 0 -1.5633 -5.3950 1.2807 H 0 0 0 0 0 0 -3.5881 -3.9312 0.9663 H 0 0 0 0 0 0 -3.7797 -4.5361 -0.6611 H 0 0 0 0 0 0 -1.5407 -3.5854 -1.2801 H 0 0 0 0 0 0 -1.3432 -2.9937 0.3498 H 0 0 0 0 0 0 -3.4011 -1.5172 0.0340 H 0 0 0 0 0 0 -3.5838 -2.1810 -1.5644 H 0 0 0 0 0 0 -3.5649 0.2850 -2.0452 H 0 0 0 0 0 0 -2.0073 0.9389 -2.4638 H 0 0 0 0 0 0 -1.5831 -0.9242 -4.0646 H 0 0 0 0 0 0 -3.1615 -1.5921 -3.7278 H 0 0 0 0 0 0 -4.2332 0.5262 -4.5426 H 0 0 0 0 0 0 -2.6551 1.1889 -4.8902 H 0 0 0 0 0 0 -3.8354 -1.3179 -6.2108 H 0 0 0 0 0 0 -3.6882 0.2701 -6.9505 H 0 0 0 0 0 0 -2.2412 -0.6492 -6.5607 H 0 0 0 0 0 0 -0.9018 -0.7800 0.5143 H 0 0 0 0 0 0 -1.9074 0.5982 0.1712 H 0 0 0 0 0 0 2.9559 -0.2641 -2.4566 H 0 0 0 0 0 0 3.3464 2.1184 -2.1733 H 0 0 0 0 0 0 3.6153 4.1763 -1.8839 H 0 0 0 0 0 0 3.8088 6.5879 -1.5347 H 0 0 0 0 0 0 1.9790 7.8539 -0.4266 H 0 0 0 0 0 0 -0.0579 6.6717 0.3334 H 0 0 0 0 0 0 1.5667 -2.0520 -1.9643 H 0 0 0 0 0 0 -1.9229 -0.8735 -1.3506 N 0 3 0 0 0 0 -1.1568 -1.3581 -1.8127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 9 53 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01771010 > 40.7616 > 9.63717e-05 > 1 > ZINC01771010-298 $$$$ ZINC01773531 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.6412 7.8590 0.9145 C 0 0 0 0 0 0 -4.4987 8.1497 0.1469 C 0 0 0 0 0 0 -3.6521 7.1053 -0.2696 C 0 0 0 0 0 0 -3.9254 5.7675 0.0697 C 0 0 0 0 0 0 -5.0751 5.4822 0.8445 C 0 0 0 0 0 0 -5.9334 6.5267 1.2649 C 0 0 0 0 0 0 -5.2886 4.1261 1.1491 C 0 0 0 0 0 0 -4.4549 3.1652 0.7246 N 0 0 0 0 0 0 -3.4053 3.5401 -0.0067 C 0 0 0 0 0 0 -3.1073 4.7890 -0.3390 N 0 0 0 0 0 0 -2.4758 2.4795 -0.4188 C 0 0 0 0 0 0 -1.9732 1.5940 0.5616 C 0 0 0 0 0 0 -1.0660 0.5746 0.2100 C 0 0 0 0 0 0 -0.6605 0.4298 -1.1304 C 0 0 0 0 0 0 -1.1681 1.2988 -2.1158 C 0 0 0 0 0 0 -2.0753 2.3197 -1.7678 C 0 0 0 0 0 0 -2.5771 3.1081 -2.7492 F 0 0 0 0 0 0 -6.3591 3.7180 1.8666 N 0 0 0 0 0 0 -6.6687 2.3572 2.2803 C 0 0 0 0 0 0 -7.2379 1.5270 1.1169 C 0 0 0 0 0 0 -7.3644 0.0340 1.4577 C 0 0 0 0 0 0 -9.0011 -0.6036 -0.3076 C 0 0 0 0 0 0 -9.2152 -1.4842 -1.5529 C 0 0 0 0 0 0 -8.9640 -2.8392 -1.2072 O 0 0 0 0 0 0 -7.6264 -3.0639 -0.7851 C 0 0 0 0 0 0 -7.3631 -2.2372 0.4871 C 0 0 0 0 0 0 -6.2918 8.6632 1.2342 H 0 0 0 0 0 0 -4.2713 9.1716 -0.1229 H 0 0 0 0 0 0 -2.7741 7.3194 -0.8603 H 0 0 0 0 0 0 -6.8150 6.3272 1.8532 H 0 0 0 0 0 0 -2.2762 1.7182 1.5912 H 0 0 0 0 0 0 -0.6714 -0.0865 0.9691 H 0 0 0 0 0 0 0.0429 -0.3440 -1.4040 H 0 0 0 0 0 0 -0.8626 1.1879 -3.1460 H 0 0 0 0 0 0 -6.9040 4.4594 2.2803 H 0 0 0 0 0 0 -5.7558 1.8998 2.6671 H 0 0 0 0 0 0 -7.3761 2.3887 3.1100 H 0 0 0 0 0 0 -8.2030 1.9431 0.8267 H 0 0 0 0 0 0 -6.5843 1.6334 0.2502 H 0 0 0 0 0 0 -6.4202 -0.2917 1.8991 H 0 0 0 0 0 0 -8.1311 -0.1252 2.2184 H 0 0 0 0 0 0 -9.7492 -0.8523 0.4478 H 0 0 0 0 0 0 -9.1644 0.4393 -0.5810 H 0 0 0 0 0 0 -8.5666 -1.1748 -2.3744 H 0 0 0 0 0 0 -10.2426 -1.3932 -1.9078 H 0 0 0 0 0 0 -6.9267 -2.8031 -1.5813 H 0 0 0 0 0 0 -7.4927 -4.1268 -0.5798 H 0 0 0 0 0 0 -6.3281 -2.3786 0.8038 H 0 0 0 0 0 0 -7.9943 -2.6054 1.2986 H 0 0 0 0 0 0 -7.6362 -0.7949 0.2536 N 0 3 0 0 0 0 -6.9763 -0.4872 -0.4498 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01773531 > -30.9021 > 8.10586e-05 > 1 > ZINC01773531-299 $$$$ ZINC01774067 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.2182 1.2500 0.6971 C 0 0 0 0 0 0 0.2358 -0.2718 0.4711 C 0 0 0 0 0 0 0.8291 -0.9683 1.7088 C 0 0 0 0 0 0 0.9869 -0.6281 -0.8327 C 0 0 1 0 0 0 2.0205 -0.2869 -0.7454 H 0 0 0 0 0 0 0.9465 -2.1307 -1.1897 C 0 0 0 0 0 0 1.6925 -2.4489 -2.5149 C 0 0 2 0 0 0 1.0476 -1.5134 -3.5766 C 0 0 0 0 0 0 1.0275 -0.0379 -3.1338 C 0 0 0 0 0 0 0.3416 0.0620 -1.8966 O 0 0 0 0 0 0 1.4178 -3.9310 -2.8956 C 0 0 0 0 0 0 2.2312 -4.4606 -4.0975 C 0 0 0 0 0 0 2.6917 -6.4618 -5.4954 C 0 0 0 0 0 0 2.3453 -7.9027 -5.6241 C 0 0 0 0 0 0 2.0303 -8.7154 -6.6772 C 0 0 0 0 0 0 1.7770 -10.0015 -6.1248 C 0 0 0 0 0 0 1.9492 -9.8780 -4.7756 C 0 0 0 0 0 0 2.2872 -8.5984 -4.4527 O 0 0 0 0 0 0 3.2180 -2.2585 -2.3554 C 0 0 0 0 0 0 3.9938 -1.5227 -3.2875 C 0 0 0 0 0 0 5.3878 -1.4001 -3.1319 C 0 0 0 0 0 0 6.0356 -2.0177 -2.0484 C 0 0 0 0 0 0 5.2858 -2.7609 -1.1211 C 0 0 0 0 0 0 3.8921 -2.8829 -1.2764 C 0 0 0 0 0 0 1.2282 1.6506 0.7884 H 0 0 0 0 0 0 -0.2687 1.7701 -0.1285 H 0 0 0 0 0 0 -0.3268 1.5106 1.6048 H 0 0 0 0 0 0 -0.8006 -0.5969 0.3684 H 0 0 0 0 0 0 1.8913 -0.7465 1.8180 H 0 0 0 0 0 0 0.3296 -0.6364 2.6199 H 0 0 0 0 0 0 0.7120 -2.0502 1.6666 H 0 0 0 0 0 0 1.3352 -2.7274 -0.3684 H 0 0 0 0 0 0 -0.1017 -2.4196 -1.2803 H 0 0 0 0 0 0 0.0080 -1.8067 -3.7304 H 0 0 0 0 0 0 1.5158 -1.6071 -4.5551 H 0 0 0 0 0 0 0.5001 0.5665 -3.8722 H 0 0 0 0 0 0 2.0281 0.3849 -3.0413 H 0 0 0 0 0 0 1.6441 -4.5549 -2.0291 H 0 0 0 0 0 0 0.3501 -4.0641 -3.0791 H 0 0 0 0 0 0 2.0211 -3.8646 -4.9866 H 0 0 0 0 0 0 3.3019 -4.3734 -3.9038 H 0 0 0 0 0 0 2.4661 -5.9350 -6.4241 H 0 0 0 0 0 0 3.7629 -6.3582 -5.3135 H 0 0 0 0 0 0 1.9909 -8.4332 -7.7209 H 0 0 0 0 0 0 1.5061 -10.9086 -6.6490 H 0 0 0 0 0 0 1.8739 -10.5707 -3.9471 H 0 0 0 0 0 0 3.5511 -1.0239 -4.1349 H 0 0 0 0 0 0 5.9634 -0.8212 -3.8408 H 0 0 0 0 0 0 7.1047 -1.9140 -1.9241 H 0 0 0 0 0 0 5.7821 -3.2309 -0.2833 H 0 0 0 0 0 0 3.3544 -3.4652 -0.5438 H 0 0 0 0 0 0 1.9257 -5.8789 -4.3790 N 0 3 0 0 0 0 0.9440 -5.9933 -4.5873 H 0 0 0 0 0 0 2.1372 -6.4456 -3.5681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 52 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC01774067 > 4_R_10_2_6_5 > 7_R_19_6_8_11 > 18.3375 > 4.21676e-05 > 1 > 4_R_10_2_6_5 > 7_R_19_6_8_11 > 4_R_10_2_6_5 > 7_R_19_6_8_11 > ZINC01774067-300 $$$$ ZINC01774069 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.9975 5.8836 -1.9419 C 0 0 0 0 0 0 -1.8403 4.3701 -2.1700 C 0 0 0 0 0 0 -1.3592 4.1126 -3.6092 C 0 0 0 0 0 0 -0.9141 3.7409 -1.1033 C 0 0 2 0 0 0 0.0630 4.2190 -1.1755 H 0 0 0 0 0 0 -0.7801 2.2049 -1.2259 C 0 0 0 0 0 0 0.0516 1.5424 -0.0882 C 0 0 2 0 0 0 -0.5469 2.0765 1.2392 C 0 0 0 0 0 0 -0.6965 3.6058 1.2668 C 0 0 0 0 0 0 -1.4841 4.0265 0.1654 O 0 0 0 0 0 0 1.5605 1.9231 -0.1960 C 0 0 0 0 0 0 2.3202 1.2691 -1.3727 C 0 0 0 0 0 0 4.5396 1.0437 -2.4642 C 0 0 0 0 0 0 5.9327 1.5602 -2.3960 C 0 0 0 0 0 0 7.1679 0.9787 -2.4653 C 0 0 0 0 0 0 8.1117 2.0310 -2.3062 C 0 0 0 0 0 0 7.3840 3.1753 -2.1446 C 0 0 0 0 0 0 6.0499 2.9026 -2.1873 O 0 0 0 0 0 0 -0.0543 0.0031 -0.1081 C 0 0 0 0 0 0 -0.6358 -0.7038 -1.1919 C 0 0 0 0 0 0 -0.6832 -2.1111 -1.1928 C 0 0 0 0 0 0 -0.1490 -2.8380 -0.1148 C 0 0 0 0 0 0 0.4326 -2.1543 0.9667 C 0 0 0 0 0 0 0.4804 -0.7474 0.9681 C 0 0 0 0 0 0 -1.0413 6.4021 -2.0128 H 0 0 0 0 0 0 -2.6720 6.3267 -2.6753 H 0 0 0 0 0 0 -2.4160 6.0961 -0.9573 H 0 0 0 0 0 0 -2.8306 3.9229 -2.0654 H 0 0 0 0 0 0 -0.3417 4.4727 -3.7617 H 0 0 0 0 0 0 -1.3914 3.0549 -3.8677 H 0 0 0 0 0 0 -1.9992 4.6256 -4.3286 H 0 0 0 0 0 0 -0.3715 1.9438 -2.1996 H 0 0 0 0 0 0 -1.7946 1.8019 -1.2030 H 0 0 0 0 0 0 -1.5389 1.6432 1.3816 H 0 0 0 0 0 0 0.0387 1.7649 2.1035 H 0 0 0 0 0 0 0.2709 4.1086 1.2571 H 0 0 0 0 0 0 -1.1972 3.9123 2.1858 H 0 0 0 0 0 0 1.6779 3.0049 -0.2433 H 0 0 0 0 0 0 2.0526 1.6261 0.7315 H 0 0 0 0 0 0 2.2498 0.1812 -1.3219 H 0 0 0 0 0 0 1.8757 1.5704 -2.3220 H 0 0 0 0 0 0 4.5356 -0.0448 -2.3837 H 0 0 0 0 0 0 4.1015 1.3008 -3.4302 H 0 0 0 0 0 0 7.3794 -0.0712 -2.6186 H 0 0 0 0 0 0 9.1917 1.9621 -2.3129 H 0 0 0 0 0 0 7.6499 4.2143 -1.9968 H 0 0 0 0 0 0 -1.0676 -0.1976 -2.0416 H 0 0 0 0 0 0 -1.1421 -2.6368 -2.0187 H 0 0 0 0 0 0 -0.1972 -3.9182 -0.1118 H 0 0 0 0 0 0 0.8317 -2.7125 1.8022 H 0 0 0 0 0 0 0.9298 -0.2564 1.8183 H 0 0 0 0 0 0 3.7510 1.6390 -1.3705 N 0 3 0 0 0 0 4.1801 1.3567 -0.5006 H 0 0 0 0 0 0 3.8562 2.6413 -1.4566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 52 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC01774069 > 4_S_10_2_6_5 > 7_R_19_6_8_11 > 18.8446 > 8.9313e-05 > 1 > 4_S_10_2_6_5 > 7_R_19_6_8_11 > 4_S_10_2_6_5 > 7_R_19_6_8_11 > ZINC01774069-301 $$$$ ZINC01774071 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.4316 10.2590 -6.7115 C 0 0 0 0 0 0 2.7866 9.8653 -6.1020 C 0 0 0 0 0 0 3.6715 11.1115 -5.9149 C 0 0 0 0 0 0 2.5871 9.0535 -4.8018 C 0 0 1 0 0 0 1.8804 8.2551 -5.0279 H 0 0 0 0 0 0 3.8883 8.4400 -4.2387 C 0 0 0 0 0 0 3.6942 7.6616 -2.9044 C 0 0 1 0 0 0 2.9183 8.6268 -1.9683 C 0 0 0 0 0 0 1.6641 9.2378 -2.6173 C 0 0 0 0 0 0 2.0137 9.9036 -3.8204 O 0 0 0 0 0 0 2.8860 6.3454 -3.1216 C 0 0 0 0 0 0 3.6448 5.2265 -3.8707 C 0 0 0 0 0 0 3.5049 2.8766 -4.6642 C 0 0 0 0 0 0 2.6079 1.6901 -4.6519 C 0 0 0 0 0 0 2.2304 0.7728 -5.5926 C 0 0 0 0 0 0 1.3203 -0.1083 -4.9455 C 0 0 0 0 0 0 1.2038 0.3395 -3.6605 C 0 0 0 0 0 0 1.9773 1.4442 -3.4681 O 0 0 0 0 0 0 5.0396 7.2899 -2.2463 C 0 0 0 0 0 0 6.2780 7.4171 -2.9266 C 0 0 0 0 0 0 7.4836 7.0339 -2.3081 C 0 0 0 0 0 0 7.4751 6.5140 -1.0022 C 0 0 0 0 0 0 6.2572 6.3787 -0.3139 C 0 0 0 0 0 0 5.0516 6.7617 -0.9316 C 0 0 0 0 0 0 0.8104 9.3848 -6.9062 H 0 0 0 0 0 0 0.8754 10.9173 -6.0424 H 0 0 0 0 0 0 1.5607 10.7856 -7.6577 H 0 0 0 0 0 0 3.2831 9.2195 -6.8274 H 0 0 0 0 0 0 4.6867 10.8549 -5.6155 H 0 0 0 0 0 0 3.7501 11.6793 -6.8424 H 0 0 0 0 0 0 3.2601 11.7804 -5.1577 H 0 0 0 0 0 0 4.5766 9.2639 -4.0474 H 0 0 0 0 0 0 4.3582 7.8220 -5.0025 H 0 0 0 0 0 0 2.6290 8.1422 -1.0363 H 0 0 0 0 0 0 3.5768 9.4493 -1.6817 H 0 0 0 0 0 0 0.9025 8.4821 -2.8112 H 0 0 0 0 0 0 1.2139 9.9647 -1.9405 H 0 0 0 0 0 0 1.9457 6.5529 -3.6303 H 0 0 0 0 0 0 2.5962 5.9602 -2.1426 H 0 0 0 0 0 0 4.5699 4.9727 -3.3501 H 0 0 0 0 0 0 3.9267 5.5648 -4.8686 H 0 0 0 0 0 0 4.4390 2.6343 -4.1540 H 0 0 0 0 0 0 3.7554 3.1497 -5.6907 H 0 0 0 0 0 0 2.5662 0.7263 -6.6200 H 0 0 0 0 0 0 0.8146 -0.9678 -5.3656 H 0 0 0 0 0 0 0.6409 0.0005 -2.8002 H 0 0 0 0 0 0 6.3448 7.8160 -3.9270 H 0 0 0 0 0 0 8.4219 7.1495 -2.8327 H 0 0 0 0 0 0 8.4031 6.2311 -0.5247 H 0 0 0 0 0 0 6.2514 5.9904 0.6952 H 0 0 0 0 0 0 4.1363 6.6475 -0.3703 H 0 0 0 0 0 0 2.8300 3.9990 -3.9876 N 0 3 0 0 0 0 1.9742 4.1894 -4.4889 H 0 0 0 0 0 0 2.5803 3.6610 -3.0673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 52 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC01774071 > 4_R_10_2_6_5 > 7_S_19_6_8_11 > 18.8532 > 7.73853e-05 > 1 > 4_R_10_2_6_5 > 7_S_19_6_8_11 > 4_R_10_2_6_5 > 7_S_19_6_8_11 > ZINC01774071-302 $$$$ ZINC01774073 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.2716 1.1691 0.0851 C 0 0 0 0 0 0 -1.6509 1.5961 1.5117 C 0 0 0 0 0 0 -1.9646 3.1027 1.5579 C 0 0 0 0 0 0 -0.5610 1.1657 2.5184 C 0 0 2 0 0 0 -0.3665 0.1027 2.3612 H 0 0 0 0 0 0 -0.9419 1.3949 3.9958 C 0 0 0 0 0 0 0.1630 0.9034 4.9703 C 0 0 1 0 0 0 1.4582 1.6312 4.5058 C 0 0 0 0 0 0 1.7429 1.4491 3.0009 C 0 0 0 0 0 0 0.6263 1.9021 2.2517 O 0 0 0 0 0 0 -0.2030 1.3638 6.4095 C 0 0 0 0 0 0 0.7071 0.8071 7.5269 C 0 0 0 0 0 0 1.0980 0.7724 9.9794 C 0 0 0 0 0 0 0.6124 1.3769 11.2487 C 0 0 0 0 0 0 0.3210 0.8809 12.4888 C 0 0 0 0 0 0 -0.1260 1.9867 13.2639 C 0 0 0 0 0 0 -0.0812 3.0741 12.4388 C 0 0 0 0 0 0 0.3588 2.7158 11.2003 O 0 0 0 0 0 0 0.2709 -0.6378 4.9622 C 0 0 0 0 0 0 1.5130 -1.3118 4.8408 C 0 0 0 0 0 0 1.5792 -2.7178 4.8747 C 0 0 0 0 0 0 0.4082 -3.4773 5.0398 C 0 0 0 0 0 0 -0.8303 -2.8269 5.1735 C 0 0 0 0 0 0 -0.8964 -1.4212 5.1391 C 0 0 0 0 0 0 -1.0995 0.0941 0.0252 H 0 0 0 0 0 0 -0.3602 1.6678 -0.2472 H 0 0 0 0 0 0 -2.0611 1.4138 -0.6261 H 0 0 0 0 0 0 -2.5673 1.0619 1.7669 H 0 0 0 0 0 0 -2.7099 3.3692 0.8079 H 0 0 0 0 0 0 -2.3636 3.4081 2.5239 H 0 0 0 0 0 0 -1.0732 3.6989 1.3587 H 0 0 0 0 0 0 -1.0920 2.4639 4.1466 H 0 0 0 0 0 0 -1.9082 0.9378 4.2024 H 0 0 0 0 0 0 1.3474 2.7036 4.6737 H 0 0 0 0 0 0 2.3302 1.3424 5.0903 H 0 0 0 0 0 0 2.6143 2.0372 2.7121 H 0 0 0 0 0 0 1.9673 0.4138 2.7432 H 0 0 0 0 0 0 -0.2151 2.4546 6.4471 H 0 0 0 0 0 0 -1.2286 1.0538 6.6175 H 0 0 0 0 0 0 0.6929 -0.2842 7.5264 H 0 0 0 0 0 0 1.7410 1.1100 7.3549 H 0 0 0 0 0 0 1.0382 -0.3162 10.0322 H 0 0 0 0 0 0 2.1465 1.0344 9.8274 H 0 0 0 0 0 0 0.4200 -0.1467 12.8125 H 0 0 0 0 0 0 -0.4386 1.9894 14.2998 H 0 0 0 0 0 0 -0.3164 4.1224 12.5722 H 0 0 0 0 0 0 2.4424 -0.7812 4.7074 H 0 0 0 0 0 0 2.5311 -3.2184 4.7630 H 0 0 0 0 0 0 0.4591 -4.5573 5.0546 H 0 0 0 0 0 0 -1.7326 -3.4104 5.2933 H 0 0 0 0 0 0 -1.8664 -0.9603 5.2481 H 0 0 0 0 0 0 0.2786 1.2745 8.8618 N 0 3 0 0 0 0 -0.6759 0.9935 9.0367 H 0 0 0 0 0 0 0.3176 2.2841 8.9107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 52 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC01774073 > 4_S_10_2_6_5 > 7_S_19_6_8_11 > 17.9392 > 7.27054e-05 > 1 > 4_S_10_2_6_5 > 7_S_19_6_8_11 > 4_S_10_2_6_5 > 7_S_19_6_8_11 > ZINC01774073-303 $$$$ ZINC01778372 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.4539 10.4376 -4.9272 C 0 0 0 0 0 0 9.1621 10.2280 -3.7295 C 0 0 0 0 0 0 8.4648 10.0358 -2.5214 C 0 0 0 0 0 0 7.0525 10.0512 -2.5029 C 0 0 0 0 0 0 6.3473 10.2641 -3.7099 C 0 0 0 0 0 0 7.0469 10.4563 -4.9167 C 0 0 0 0 0 0 6.3129 9.8342 -1.1922 C 0 0 1 0 0 0 7.0564 9.7371 -0.3981 H 0 0 0 0 0 0 5.3416 10.9411 -0.7862 C 0 0 0 0 0 0 4.3822 10.2474 0.1944 C 0 0 0 0 0 0 5.4290 8.5886 -1.1688 C 0 0 0 0 0 0 3.2742 8.0217 -0.0301 C 0 0 0 0 0 0 3.4853 6.4957 0.0196 C 0 0 0 0 0 0 2.1506 5.7350 0.0470 C 0 0 0 0 0 0 2.3205 4.2014 0.0894 C 0 0 0 0 0 0 0.9849 3.4399 0.1188 C 0 0 0 0 0 0 -0.0670 4.0799 0.1106 O 0 0 0 0 0 0 1.0371 1.9505 0.1565 C 0 0 0 0 0 0 -0.1749 1.2221 0.1837 C 0 0 0 0 0 0 -0.1664 -0.1858 0.2196 C 0 0 0 0 0 0 1.0559 -0.8824 0.2289 C 0 0 0 0 0 0 2.2691 -0.1701 0.2022 C 0 0 0 0 0 0 2.2622 1.2386 0.1662 C 0 0 0 0 0 0 8.9908 10.5877 -5.8537 H 0 0 0 0 0 0 10.2432 10.2181 -3.7399 H 0 0 0 0 0 0 9.0321 9.8803 -1.6147 H 0 0 0 0 0 0 5.2679 10.2881 -3.7318 H 0 0 0 0 0 0 6.5070 10.6222 -5.8386 H 0 0 0 0 0 0 4.7750 11.2938 -1.6494 H 0 0 0 0 0 0 5.8467 11.8084 -0.3575 H 0 0 0 0 0 0 3.3562 10.5758 0.0149 H 0 0 0 0 0 0 4.6280 10.5056 1.2259 H 0 0 0 0 0 0 6.0141 7.6694 -1.1087 H 0 0 0 0 0 0 4.8229 8.5376 -2.0755 H 0 0 0 0 0 0 2.7047 8.2960 -0.9207 H 0 0 0 0 0 0 2.6667 8.3197 0.8270 H 0 0 0 0 0 0 4.0663 6.2260 0.9032 H 0 0 0 0 0 0 4.0593 6.1620 -0.8463 H 0 0 0 0 0 0 1.5591 6.0028 -0.8311 H 0 0 0 0 0 0 1.5657 6.0522 0.9129 H 0 0 0 0 0 0 2.8910 3.9147 0.9729 H 0 0 0 0 0 0 2.8807 3.8653 -0.7831 H 0 0 0 0 0 0 -1.1237 1.7418 0.1769 H 0 0 0 0 0 0 -1.0992 -0.7317 0.2401 H 0 0 0 0 0 0 1.0615 -1.9630 0.2565 H 0 0 0 0 0 0 3.2060 -0.7089 0.2094 H 0 0 0 0 0 0 3.2124 1.7496 0.1465 H 0 0 0 0 0 0 4.5502 8.7804 0.0077 N 0 3 2 0 0 0 5.0705 8.4576 0.8126 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 48 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01778372 > 7_R_11_4_9_8 > 48_R_11_10_12_49 > 73.6824 > 6.90628e-05 > 1 > 7_R_11_4_9_8 > 48_R_11_10_12_49 > 7_R_11_4_9_8 > 48_R_11_10_12_49 > ZINC01778372-304 $$$$ ZINC01778374 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.0390 1.0251 10.1287 C 0 0 0 0 0 0 1.2464 1.1579 9.4183 C 0 0 0 0 0 0 1.2271 1.4717 8.0458 C 0 0 0 0 0 0 -0.0015 1.6547 7.3734 C 0 0 0 0 0 0 -1.2109 1.5209 8.0935 C 0 0 0 0 0 0 -1.1890 1.2072 9.4661 C 0 0 0 0 0 0 -0.0074 1.9851 5.8896 C 0 0 2 0 0 0 1.0291 2.1286 5.5758 H 0 0 0 0 0 0 -0.7841 3.2326 5.4821 C 0 0 0 0 0 0 -0.9258 3.0370 3.9699 C 0 0 0 0 0 0 -0.6188 0.8950 5.0057 C 0 0 0 0 0 0 -0.2740 1.0816 2.5448 C 0 0 0 0 0 0 -0.8697 1.6091 1.2245 C 0 0 0 0 0 0 -0.1239 1.0561 0.0002 C 0 0 0 0 0 0 -0.6922 1.5610 -1.3432 C 0 0 0 0 0 0 0.0565 1.0101 -2.5682 C 0 0 0 0 0 0 1.0067 0.2469 -2.3930 O 0 0 0 0 0 0 -0.4143 1.4358 -3.9172 C 0 0 0 0 0 0 -1.5112 2.3158 -4.0904 C 0 0 0 0 0 0 -1.9255 2.6943 -5.3830 C 0 0 0 0 0 0 -1.2511 2.1998 -6.5146 C 0 0 0 0 0 0 -0.1607 1.3254 -6.3543 C 0 0 0 0 0 0 0.2546 0.9461 -5.0630 C 0 0 0 0 0 0 0.0555 0.7864 11.1832 H 0 0 0 0 0 0 2.1886 1.0206 9.9306 H 0 0 0 0 0 0 2.1681 1.5710 7.5234 H 0 0 0 0 0 0 -2.1680 1.6578 7.6127 H 0 0 0 0 0 0 -2.1140 1.1079 10.0169 H 0 0 0 0 0 0 -1.7708 3.2534 5.9469 H 0 0 0 0 0 0 -0.2721 4.1580 5.7521 H 0 0 0 0 0 0 -0.0418 3.4480 3.4774 H 0 0 0 0 0 0 -1.7950 3.5592 3.5665 H 0 0 0 0 0 0 -1.5264 0.4984 5.4639 H 0 0 0 0 0 0 0.0638 0.0538 4.8701 H 0 0 0 0 0 0 -0.3108 -0.0097 2.5297 H 0 0 0 0 0 0 0.7813 1.3521 2.6222 H 0 0 0 0 0 0 -0.8300 2.6991 1.1949 H 0 0 0 0 0 0 -1.9233 1.3333 1.1532 H 0 0 0 0 0 0 -0.1577 -0.0354 0.0125 H 0 0 0 0 0 0 0.9325 1.3257 0.0635 H 0 0 0 0 0 0 -1.7407 1.2770 -1.4334 H 0 0 0 0 0 0 -0.6451 2.6493 -1.3814 H 0 0 0 0 0 0 -2.0531 2.7155 -3.2472 H 0 0 0 0 0 0 -2.7629 3.3658 -5.5104 H 0 0 0 0 0 0 -1.5692 2.4903 -7.5060 H 0 0 0 0 0 0 0.3584 0.9446 -7.2227 H 0 0 0 0 0 0 1.0949 0.2729 -4.9579 H 0 0 0 0 0 0 -1.0095 1.5683 3.7403 N 0 3 2 0 0 0 -1.9843 1.3382 3.5998 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 48 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01778374 > 7_S_11_4_9_8 > 48_R_11_10_12_49 > 74.4699 > 0.000107286 > 1 > 7_S_11_4_9_8 > 48_R_11_10_12_49 > 7_S_11_4_9_8 > 48_R_11_10_12_49 > ZINC01778374-305 $$$$ ZINC01782041 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.2520 3.6670 -2.2350 C 0 0 0 0 0 0 -1.1792 3.1234 -1.2666 C 0 0 2 0 0 0 -0.2000 3.4408 -1.6320 H 0 0 0 0 0 0 -1.2266 1.5788 -1.3006 C 0 0 0 0 0 0 -0.2050 0.9452 -0.3519 C 0 0 0 0 0 0 -0.4176 1.4825 1.0642 C 0 0 0 0 0 0 -0.3521 3.0168 1.0758 C 0 0 0 0 0 0 -1.3519 5.1127 0.2604 C 0 0 0 0 0 0 -1.9136 5.5667 1.6046 C 0 0 0 0 0 0 -1.0707 6.1152 2.5971 C 0 0 0 0 0 0 -1.6184 6.5753 3.8094 C 0 0 0 0 0 0 -3.0030 6.4756 4.0413 C 0 0 0 0 0 0 -3.8515 5.8960 3.0724 C 0 0 0 0 0 0 -3.3008 5.4450 1.8525 C 0 0 0 0 0 0 -4.0890 4.8625 0.8848 O 0 0 0 0 0 0 -5.4408 4.7174 1.0053 C 0 0 0 0 0 0 -6.0952 4.1817 0.1178 O 0 0 0 0 0 0 -6.0396 5.2155 2.2614 C 0 0 0 0 0 0 -5.3066 5.7460 3.2616 C 0 0 0 0 0 0 -6.0002 6.2463 4.4595 C 0 0 0 0 0 0 -5.7278 5.6798 5.7231 C 0 0 0 0 0 0 -6.3970 6.1564 6.8672 C 0 0 0 0 0 0 -7.3404 7.1956 6.7503 C 0 0 0 0 0 0 -7.6176 7.7578 5.4890 C 0 0 0 0 0 0 -6.9504 7.2832 4.3429 C 0 0 0 0 0 0 0.2758 6.1842 2.3893 O 0 0 0 0 0 0 -3.2634 3.5223 -1.8505 H 0 0 0 0 0 0 -2.1216 4.7243 -2.4649 H 0 0 0 0 0 0 -2.2011 3.1530 -3.1965 H 0 0 0 0 0 0 -1.0374 1.2208 -2.3148 H 0 0 0 0 0 0 -2.2276 1.2266 -1.0432 H 0 0 0 0 0 0 -0.3036 -0.1419 -0.3623 H 0 0 0 0 0 0 0.8095 1.1644 -0.6904 H 0 0 0 0 0 0 -1.3788 1.1414 1.4530 H 0 0 0 0 0 0 0.3420 1.0723 1.7325 H 0 0 0 0 0 0 0.6548 3.3480 0.8139 H 0 0 0 0 0 0 -0.5293 3.3568 2.0969 H 0 0 0 0 0 0 -0.3528 5.5128 0.0825 H 0 0 0 0 0 0 -1.9845 5.5786 -0.4923 H 0 0 0 0 0 0 -0.9898 7.0087 4.5753 H 0 0 0 0 0 0 -3.4032 6.8470 4.9741 H 0 0 0 0 0 0 -7.1122 5.1243 2.3611 H 0 0 0 0 0 0 -5.0115 4.8770 5.8204 H 0 0 0 0 0 0 -6.1915 5.7232 7.8359 H 0 0 0 0 0 0 -7.8554 7.5596 7.6284 H 0 0 0 0 0 0 -8.3445 8.5531 5.4018 H 0 0 0 0 0 0 -7.1695 7.7220 3.3799 H 0 0 0 0 0 0 0.7436 6.6757 3.0546 H 0 0 0 0 0 0 -1.3392 3.6281 0.1367 N 0 3 1 0 0 0 -2.2557 3.3257 0.4369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 49 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 49 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01782041 > 2_R_49_4_1_3 > 49_S_2_8_7_50 > 38.9388 > 6.45835e-05 > 1 > 2_R_49_4_1_3 > 49_S_2_8_7_50 > 2_R_49_4_1_3 > 49_S_2_8_7_50 > ZINC01782041-306 $$$$ ZINC01782044 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.5442 0.8161 -4.7080 C 0 0 0 0 0 0 -0.3659 0.3777 -3.8304 C 0 0 0 0 0 0 -0.7147 0.3817 -2.3346 C 0 0 0 0 0 0 0.4676 -0.0637 -1.4537 C 0 0 0 0 0 0 0.8548 -1.1319 0.7580 C 0 0 0 0 0 0 0.2707 -2.5386 0.5516 C 0 0 0 0 0 0 0.1661 1.2457 0.6277 C 0 0 0 0 0 0 -0.6818 1.2869 1.8968 C 0 0 0 0 0 0 -2.0479 0.9274 1.8325 C 0 0 0 0 0 0 -2.8492 0.9839 2.9871 C 0 0 0 0 0 0 -2.2905 1.3939 4.2108 C 0 0 0 0 0 0 -0.9263 1.7498 4.2933 C 0 0 0 0 0 0 -0.1180 1.6829 3.1351 C 0 0 0 0 0 0 1.2267 1.9761 3.1928 O 0 0 0 0 0 0 1.8792 2.3015 4.3477 C 0 0 0 0 0 0 3.0898 2.4962 4.3594 O 0 0 0 0 0 0 1.0428 2.3956 5.5618 C 0 0 0 0 0 0 -0.2860 2.1689 5.5542 C 0 0 0 0 0 0 -1.0279 2.2586 6.8228 C 0 0 0 0 0 0 -2.0810 3.1878 6.9609 C 0 0 0 0 0 0 -2.7864 3.2773 8.1768 C 0 0 0 0 0 0 -2.4384 2.4425 9.2565 C 0 0 0 0 0 0 -1.3829 1.5195 9.1227 C 0 0 0 0 0 0 -0.6755 1.4279 7.9081 C 0 0 0 0 0 0 -2.5835 0.4888 0.6533 O 0 0 0 0 0 0 -1.2681 0.8036 -5.7635 H 0 0 0 0 0 0 -2.4020 0.1532 -4.5878 H 0 0 0 0 0 0 -1.8677 1.8298 -4.4680 H 0 0 0 0 0 0 0.4808 1.0402 -4.0181 H 0 0 0 0 0 0 -0.0483 -0.6201 -4.1379 H 0 0 0 0 0 0 -1.5663 -0.2805 -2.1680 H 0 0 0 0 0 0 -1.0486 1.3823 -2.0578 H 0 0 0 0 0 0 1.3342 0.5814 -1.6117 H 0 0 0 0 0 0 0.7736 -1.0567 -1.7854 H 0 0 0 0 0 0 1.9136 -1.1104 0.4926 H 0 0 0 0 0 0 0.8128 -0.9158 1.8269 H 0 0 0 0 0 0 0.8083 -3.2675 1.1604 H 0 0 0 0 0 0 -0.7780 -2.5842 0.8490 H 0 0 0 0 0 0 0.3415 -2.8763 -0.4825 H 0 0 0 0 0 0 1.2044 1.5301 0.8017 H 0 0 0 0 0 0 -0.2430 2.0042 -0.0399 H 0 0 0 0 0 0 -3.8941 0.7062 2.9577 H 0 0 0 0 0 0 -2.9204 1.4187 5.0889 H 0 0 0 0 0 0 1.5437 2.6744 6.4782 H 0 0 0 0 0 0 -2.3475 3.8385 6.1404 H 0 0 0 0 0 0 -3.5913 3.9903 8.2854 H 0 0 0 0 0 0 -2.9778 2.5142 10.1907 H 0 0 0 0 0 0 -1.1147 0.8839 9.9548 H 0 0 0 0 0 0 0.1333 0.7172 7.8159 H 0 0 0 0 0 0 -3.5345 0.4362 0.6817 H 0 0 0 0 0 0 0.1123 -0.0947 -0.0097 N 0 3 1 0 0 0 -0.8766 -0.3252 0.0500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 51 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 51 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01782044 > 51_R_7_4_5_52 > 30.7599 > 4.30099e-05 > 1 > 51_R_7_4_5_52 > 51_R_7_4_5_52 > ZINC01782044-307 $$$$ ZINC01782047 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.6114 2.9721 -6.0153 C 0 0 0 0 0 0 0.7483 1.9434 -4.8866 C 0 0 0 0 0 0 -0.2766 2.1633 -3.7636 C 0 0 0 0 0 0 -0.1373 1.1275 -2.6314 C 0 0 0 0 0 0 -2.4762 1.1531 -1.7878 C 0 0 0 0 0 0 -0.6006 0.7267 -0.2363 C 0 0 0 0 0 0 -1.2448 1.3631 0.9920 C 0 0 0 0 0 0 -1.0732 2.7469 1.2242 C 0 0 0 0 0 0 -1.6371 3.3479 2.3641 C 0 0 0 0 0 0 -2.3786 2.5718 3.2730 C 0 0 0 0 0 0 -2.5655 1.1895 3.0510 C 0 0 0 0 0 0 -2.0076 0.5874 1.8997 C 0 0 0 0 0 0 -2.2132 -0.7473 1.6284 O 0 0 0 0 0 0 -2.9870 -1.5639 2.4029 C 0 0 0 0 0 0 -3.1891 -2.7318 2.0887 O 0 0 0 0 0 0 -3.5587 -0.9535 3.6208 C 0 0 0 0 0 0 -3.3491 0.3338 3.9616 C 0 0 0 0 0 0 -3.9873 0.8574 5.1808 C 0 0 0 0 0 0 -3.1937 1.3747 6.2269 C 0 0 0 0 0 0 -3.8046 1.8699 7.3955 C 0 0 0 0 0 0 -5.2071 1.8453 7.5223 C 0 0 0 0 0 0 -6.0002 1.3229 6.4821 C 0 0 0 0 0 0 -5.3922 0.8267 5.3124 C 0 0 0 0 0 0 -0.3885 3.5088 0.3181 O 0 0 0 0 0 0 0.7635 3.9892 -5.6517 H 0 0 0 0 0 0 1.3508 2.7917 -6.7970 H 0 0 0 0 0 0 -0.3733 2.9268 -6.4821 H 0 0 0 0 0 0 1.7616 1.9936 -4.4844 H 0 0 0 0 0 0 0.6341 0.9419 -5.3051 H 0 0 0 0 0 0 -1.2749 2.1256 -4.2005 H 0 0 0 0 0 0 -0.1502 3.1704 -3.3622 H 0 0 0 0 0 0 0.8983 1.1530 -2.2869 H 0 0 0 0 0 0 -0.3081 0.1181 -3.0109 H 0 0 0 0 0 0 -3.1138 1.4003 -0.9378 H 0 0 0 0 0 0 -2.8225 1.7638 -2.6212 H 0 0 0 0 0 0 -2.6509 0.1058 -2.0399 H 0 0 0 0 0 0 -0.7859 -0.3459 -0.3049 H 0 0 0 0 0 0 0.4772 0.8398 -0.1079 H 0 0 0 0 0 0 -1.5214 4.4062 2.5544 H 0 0 0 0 0 0 -2.8140 3.0549 4.1364 H 0 0 0 0 0 0 -4.1545 -1.5957 4.2540 H 0 0 0 0 0 0 -2.1167 1.3879 6.1414 H 0 0 0 0 0 0 -3.1984 2.2637 8.1990 H 0 0 0 0 0 0 -5.6752 2.2222 8.4211 H 0 0 0 0 0 0 -7.0759 1.3005 6.5846 H 0 0 0 0 0 0 -6.0095 0.4270 4.5207 H 0 0 0 0 0 0 -0.1908 4.3803 0.6489 H 0 0 0 0 0 0 -1.0424 1.3995 -1.4833 N 0 3 1 0 0 0 -0.9345 2.3831 -1.2462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 48 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 48 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01782047 > 48_R_6_4_5_49 > 26.2347 > 0.000105253 > 1 > 48_R_6_4_5_49 > 48_R_6_4_5_49 > ZINC01782047-308 $$$$ ZINC01782051 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.0896 2.5030 -2.8403 C 0 0 0 0 0 0 3.1593 3.3371 -2.1190 C 0 0 0 0 0 0 3.9070 2.4054 0.0701 C 0 0 0 0 0 0 2.6048 1.6861 0.4065 C 0 0 0 0 0 0 1.5008 2.3890 0.9395 C 0 0 0 0 0 0 0.3166 1.6994 1.2612 C 0 0 0 0 0 0 0.2278 0.3111 1.0488 C 0 0 0 0 0 0 1.3203 -0.4022 0.5083 C 0 0 0 0 0 0 2.5030 0.2943 0.1754 C 0 0 0 0 0 0 3.5629 -0.3465 -0.4271 O 0 0 0 0 0 0 3.5346 -1.6618 -0.7902 C 0 0 0 0 0 0 4.4669 -2.1591 -1.4116 O 0 0 0 0 0 0 2.3234 -2.4172 -0.4073 C 0 0 0 0 0 0 1.2796 -1.8507 0.2324 C 0 0 0 0 0 0 0.1036 -2.6791 0.5479 C 0 0 0 0 0 0 -0.3251 -2.8157 1.8856 C 0 0 0 0 0 0 -1.4451 -3.6143 2.1885 C 0 0 0 0 0 0 -2.1351 -4.2808 1.1574 C 0 0 0 0 0 0 -1.7043 -4.1519 -0.1773 C 0 0 0 0 0 0 -0.5845 -3.3541 -0.4834 C 0 0 0 0 0 0 1.5698 3.7390 1.1223 O 0 0 0 0 0 0 5.5748 2.6985 -1.7508 C 0 0 0 0 0 0 6.0724 4.1354 -1.4525 C 0 0 0 0 0 0 7.5661 4.2842 -1.7858 C 0 0 0 0 0 0 7.8603 3.8804 -3.2392 C 0 0 0 0 0 0 7.3769 2.4510 -3.5302 C 0 0 0 0 0 0 5.8818 2.2899 -3.2104 C 0 0 0 0 0 0 2.5317 1.8215 -3.5685 H 0 0 0 0 0 0 1.4869 1.9142 -2.1484 H 0 0 0 0 0 0 1.4024 3.1531 -3.3842 H 0 0 0 0 0 0 2.6839 4.0385 -1.4307 H 0 0 0 0 0 0 3.6486 3.9612 -2.8660 H 0 0 0 0 0 0 3.9400 3.4039 0.5074 H 0 0 0 0 0 0 4.7096 1.8500 0.5580 H 0 0 0 0 0 0 -0.5389 2.2221 1.6666 H 0 0 0 0 0 0 -0.6959 -0.1953 1.2916 H 0 0 0 0 0 0 2.3077 -3.4705 -0.6504 H 0 0 0 0 0 0 0.2041 -2.3155 2.6840 H 0 0 0 0 0 0 -1.7735 -3.7214 3.2127 H 0 0 0 0 0 0 -2.9929 -4.8959 1.3911 H 0 0 0 0 0 0 -2.2334 -4.6684 -0.9657 H 0 0 0 0 0 0 -0.2629 -3.2628 -1.5109 H 0 0 0 0 0 0 0.8229 4.1056 1.5809 H 0 0 0 0 0 0 6.1621 2.0187 -1.1295 H 0 0 0 0 0 0 5.5175 4.8753 -2.0297 H 0 0 0 0 0 0 5.9222 4.3907 -0.4029 H 0 0 0 0 0 0 8.1622 3.6694 -1.1091 H 0 0 0 0 0 0 7.8854 5.3143 -1.6181 H 0 0 0 0 0 0 8.9317 3.9554 -3.4345 H 0 0 0 0 0 0 7.3798 4.5814 -3.9240 H 0 0 0 0 0 0 7.9625 1.7405 -2.9440 H 0 0 0 0 0 0 7.5637 2.2044 -4.5769 H 0 0 0 0 0 0 5.5916 1.2522 -3.3851 H 0 0 0 0 0 0 5.3130 2.8914 -3.9199 H 0 0 0 0 0 0 4.1413 2.4745 -1.3984 N 0 3 2 0 0 0 3.9623 1.5302 -1.7124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 55 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01782051 > 55_R_22_3_2_56 > 42.6415 > 0.000110762 > 1 > 55_R_22_3_2_56 > 55_R_22_3_2_56 > ZINC01782051-309 $$$$ ZINC01782071 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0651 3.1773 -5.7722 C 0 0 0 0 0 0 0.4626 2.1830 -4.6748 C 0 0 0 0 0 0 -0.4526 2.2695 -3.4440 C 0 0 0 0 0 0 -0.0496 1.2697 -2.3427 C 0 0 0 0 0 0 -2.2487 0.9154 -1.2508 C 0 0 0 0 0 0 -0.1707 0.8473 0.0846 C 0 0 0 0 0 0 -0.7923 1.3373 1.3845 C 0 0 0 0 0 0 -1.6719 0.5115 2.1223 C 0 0 0 0 0 0 -2.2204 0.9702 3.3351 C 0 0 0 0 0 0 -1.8964 2.2540 3.8117 C 0 0 0 0 0 0 -1.0294 3.0894 3.0746 C 0 0 0 0 0 0 -0.4816 2.6336 1.8553 C 0 0 0 0 0 0 0.3352 3.4378 1.0939 O 0 0 0 0 0 0 0.7505 4.6426 1.6092 C 0 0 0 0 0 0 0.3484 5.1735 2.7844 C 0 0 0 0 0 0 -0.6710 4.4424 3.5717 C 0 0 0 0 0 0 -1.2112 4.9237 4.5673 O 0 0 0 0 0 0 0.8542 6.4924 3.2031 C 0 0 0 0 0 0 0.6010 7.6213 2.3932 C 0 0 0 0 0 0 1.0691 8.8888 2.7844 C 0 0 0 0 0 0 1.7936 9.0280 3.9819 C 0 0 0 0 0 0 2.0546 7.9027 4.7873 C 0 0 0 0 0 0 1.5892 6.6190 4.4064 C 0 0 0 0 0 0 1.8375 5.4720 5.1321 O 0 0 0 0 0 0 2.3586 5.6117 6.4462 C 0 0 0 0 0 0 -2.0111 -0.7223 1.6484 O 0 0 0 0 0 0 0.1186 4.2078 -5.4188 H 0 0 0 0 0 0 0.7311 3.0931 -6.6323 H 0 0 0 0 0 0 -0.9501 2.9972 -6.1282 H 0 0 0 0 0 0 1.4982 2.3714 -4.3864 H 0 0 0 0 0 0 0.4385 1.1728 -5.0873 H 0 0 0 0 0 0 -1.4786 2.0950 -3.7691 H 0 0 0 0 0 0 -0.4200 3.2876 -3.0518 H 0 0 0 0 0 0 1.0036 1.4420 -2.1128 H 0 0 0 0 0 0 -0.1159 0.2436 -2.7105 H 0 0 0 0 0 0 -2.8498 1.1366 -0.3682 H 0 0 0 0 0 0 -2.7625 1.3763 -2.0937 H 0 0 0 0 0 0 -2.2625 -0.1659 -1.3981 H 0 0 0 0 0 0 -0.1637 -0.2427 0.0327 H 0 0 0 0 0 0 0.8792 1.1446 0.0992 H 0 0 0 0 0 0 -2.8934 0.3518 3.9131 H 0 0 0 0 0 0 -2.3156 2.5997 4.7478 H 0 0 0 0 0 0 1.4693 5.1280 0.9644 H 0 0 0 0 0 0 0.0358 7.5252 1.4780 H 0 0 0 0 0 0 0.8694 9.7561 2.1709 H 0 0 0 0 0 0 2.1529 10.0013 4.2849 H 0 0 0 0 0 0 2.6227 8.0520 5.6928 H 0 0 0 0 0 0 1.7321 6.2622 7.0584 H 0 0 0 0 0 0 2.3861 4.6344 6.9279 H 0 0 0 0 0 0 3.3778 5.9996 6.4315 H 0 0 0 0 0 0 -2.4976 -1.2467 2.2740 H 0 0 0 0 0 0 -0.8572 1.4191 -1.1025 N 0 3 1 0 0 0 -0.9143 2.4103 -0.9107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 52 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 52 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01782071 > 52_R_6_4_5_53 > 35.7115 > 8.1319e-05 > 1 > 52_R_6_4_5_53 > 52_R_6_4_5_53 > ZINC01782071-310 $$$$ ZINC01802113 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.5672 -2.1528 -0.2707 C 0 0 0 0 0 0 -1.5525 -0.6320 -0.0800 C 0 0 0 0 0 0 -0.1306 -0.0532 -0.0949 C 0 0 0 0 0 0 -0.1147 1.4702 0.0953 C 0 0 0 0 0 0 1.3144 2.0432 0.0845 C 0 0 0 0 0 0 1.3929 3.5926 0.1381 C 0 0 1 0 0 0 0.7793 3.9592 -0.6864 H 0 0 0 0 0 0 0.7879 4.1643 1.4345 C 0 0 2 0 0 0 -0.2567 3.8685 1.5441 H 0 0 0 0 0 0 0.8482 5.6909 1.3983 C 0 0 0 0 0 0 2.2871 6.2080 1.2060 C 0 0 2 0 0 0 2.8634 5.8961 2.0801 H 0 0 0 0 0 0 2.8455 4.1264 -0.0712 C 0 0 1 0 0 0 3.4509 3.7265 0.7454 H 0 0 0 0 0 0 3.4490 3.6190 -1.3799 C 0 0 0 0 0 0 2.8346 3.9109 -2.6204 C 0 0 0 0 0 0 3.4095 3.4521 -3.8209 C 0 0 0 0 0 0 4.5987 2.7005 -3.7916 C 0 0 0 0 0 0 5.2131 2.4035 -2.5611 C 0 0 0 0 0 0 4.6410 2.8601 -1.3586 C 0 0 0 0 0 0 4.3661 6.0934 -0.1370 C 0 0 0 0 0 0 2.3053 7.7327 1.1589 C 0 0 0 0 0 0 1.5892 8.4358 0.1616 C 0 0 0 0 0 0 1.6340 9.8424 0.1160 C 0 0 0 0 0 0 2.3914 10.5554 1.0637 C 0 0 0 0 0 0 3.1024 9.8625 2.0608 C 0 0 0 0 0 0 3.0598 8.4562 2.1095 C 0 0 0 0 0 0 1.5066 3.7028 2.5599 O 0 0 0 0 0 0 -2.5878 -2.5371 -0.2566 H 0 0 0 0 0 0 -1.1215 -2.4381 -1.2243 H 0 0 0 0 0 0 -1.0143 -2.6583 0.5218 H 0 0 0 0 0 0 -2.0431 -0.3866 0.8630 H 0 0 0 0 0 0 -2.1490 -0.1686 -0.8672 H 0 0 0 0 0 0 0.3520 -0.3108 -1.0393 H 0 0 0 0 0 0 0.4598 -0.5277 0.6906 H 0 0 0 0 0 0 -0.7045 1.9335 -0.6973 H 0 0 0 0 0 0 -0.6147 1.7055 1.0348 H 0 0 0 0 0 0 1.8890 1.6096 0.9044 H 0 0 0 0 0 0 1.7948 1.6835 -0.8262 H 0 0 0 0 0 0 0.1965 6.0515 0.6016 H 0 0 0 0 0 0 0.4346 6.0962 2.3242 H 0 0 0 0 0 0 1.9162 4.4770 -2.6749 H 0 0 0 0 0 0 2.9378 3.6686 -4.7699 H 0 0 0 0 0 0 5.0370 2.3444 -4.7142 H 0 0 0 0 0 0 6.1228 1.8185 -2.5433 H 0 0 0 0 0 0 5.1277 2.6127 -0.4251 H 0 0 0 0 0 0 4.9841 5.7379 0.6889 H 0 0 0 0 0 0 4.8261 5.7567 -1.0664 H 0 0 0 0 0 0 4.4376 7.1811 -0.1603 H 0 0 0 0 0 0 0.9930 7.9180 -0.5754 H 0 0 0 0 0 0 1.0827 10.3821 -0.6422 H 0 0 0 0 0 0 2.4212 11.6361 1.0310 H 0 0 0 0 0 0 3.6765 10.4151 2.7923 H 0 0 0 0 0 0 3.6093 7.9467 2.8894 H 0 0 0 0 0 0 1.1119 2.8977 2.8797 H 0 0 0 0 0 0 2.9570 5.6194 0.0061 N 0 3 2 0 0 0 2.4643 5.9801 -0.7961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 28 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 56 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 56 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 56 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01802113 > 6_R_8_13_5_7 > 8_S_28_6_10_9 > 11_R_56_22_10_12 > 13_S_56_15_6_14 > 56_R_13_11_21_57 > 41.3843 > 9.73416e-05 > 1 > 6_R_8_13_5_7 > 8_S_28_6_10_9 > 11_R_56_22_10_12 > 13_S_56_15_6_14 > 56_R_13_11_21_57 > 6_R_8_13_5_7 > 8_S_28_6_10_9 > 11_R_56_22_10_12 > 13_S_56_15_6_14 > 56_R_13_11_21_57 > ZINC01802113-311 $$$$ ZINC01802727 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 10.9155 -2.4934 -0.4631 C 0 0 0 0 0 0 9.9420 -4.1451 1.0682 C 0 0 0 0 0 0 8.5105 -2.3865 0.0526 C 0 0 0 0 0 0 7.1682 -3.1477 0.0110 C 0 0 0 0 0 0 5.9890 -2.1662 0.0556 C 0 0 0 0 0 0 4.6826 -2.8126 0.0097 N 0 0 0 0 0 0 3.5054 -2.0784 -0.0046 C 0 0 0 0 0 0 2.2244 -2.8615 -0.0227 C 0 0 0 0 0 0 2.2069 -4.2796 -0.0316 C 0 0 0 0 0 0 0.9855 -4.9799 -0.0475 C 0 0 0 0 0 0 -0.2298 -4.2740 -0.0550 C 0 0 0 0 0 0 -0.2227 -2.8673 -0.0471 C 0 0 0 0 0 0 1.0013 -2.1554 -0.0314 C 0 0 0 0 0 0 1.0372 -0.6620 -0.0250 C 0 0 0 0 0 0 -0.0859 -0.0064 -0.0319 N 0 0 0 0 0 0 -0.0485 1.3911 -0.0277 C 0 0 0 0 0 0 -1.2601 2.1119 -0.0346 C 0 0 0 0 0 0 -1.2490 3.5203 -0.0309 C 0 0 0 0 0 0 -0.0253 4.2167 -0.0203 C 0 0 0 0 0 0 1.1888 3.5028 -0.0135 C 0 0 0 0 0 0 1.1783 2.0907 -0.0171 C 0 0 0 0 0 0 2.4535 1.2975 -0.0098 C 0 0 0 0 0 0 3.5432 1.8833 -0.0015 O 0 0 0 0 0 0 2.3292 -0.0584 -0.0126 N 0 0 0 0 0 0 3.5285 -0.7802 -0.0012 N 0 0 0 0 0 0 11.1894 -1.7938 0.3290 H 0 0 0 0 0 0 11.7657 -3.1557 -0.6357 H 0 0 0 0 0 0 10.7621 -1.9205 -1.3795 H 0 0 0 0 0 0 9.1006 -4.8133 1.2526 H 0 0 0 0 0 0 10.8179 -4.7762 0.9079 H 0 0 0 0 0 0 10.1139 -3.5602 1.9738 H 0 0 0 0 0 0 8.5054 -1.6540 -0.7576 H 0 0 0 0 0 0 8.5916 -1.8109 0.9774 H 0 0 0 0 0 0 7.0871 -3.8345 0.8542 H 0 0 0 0 0 0 7.1049 -3.7455 -0.8998 H 0 0 0 0 0 0 6.0557 -1.4673 -0.7815 H 0 0 0 0 0 0 6.0404 -1.5608 0.9634 H 0 0 0 0 0 0 4.6528 -3.8192 0.0231 H 0 0 0 0 0 0 3.1151 -4.8598 -0.0270 H 0 0 0 0 0 0 0.9763 -6.0610 -0.0542 H 0 0 0 0 0 0 -1.1695 -4.8089 -0.0672 H 0 0 0 0 0 0 -1.1667 -2.3395 -0.0538 H 0 0 0 0 0 0 -2.2041 1.5859 -0.0427 H 0 0 0 0 0 0 -2.1812 4.0665 -0.0362 H 0 0 0 0 0 0 -0.0176 5.2974 -0.0175 H 0 0 0 0 0 0 2.1277 4.0388 -0.0053 H 0 0 0 0 0 0 9.7005 -3.2661 -0.1038 N 0 3 0 0 0 0 9.5155 -3.8697 -0.8945 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 25 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01802727 > 68.1698 > 9.89928e-05 > 1 > ZINC01802727-312 $$$$ ZINC01805759 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.0730 -1.4269 -2.9583 C 0 0 0 0 0 0 -4.8035 -0.1696 -2.5928 C 0 0 0 0 0 0 -4.3789 1.0766 -2.1610 C 0 0 0 0 0 0 -5.5685 1.8863 -2.0224 C 0 0 0 0 0 0 -5.8295 3.2271 -1.6433 C 0 0 0 0 0 0 -7.1442 3.7335 -1.5937 C 0 0 0 0 0 0 -8.2365 2.9098 -1.9231 C 0 0 0 0 0 0 -8.0113 1.5755 -2.3053 C 0 0 0 0 0 0 -6.6968 1.0829 -2.3521 C 0 0 0 0 0 0 -6.1858 -0.1498 -2.6871 N 0 0 0 0 0 0 -6.7486 -0.9358 -2.9848 H 0 0 0 0 0 0 -3.0114 1.5273 -1.9169 C 0 0 0 0 0 0 -2.6738 2.7025 -1.7565 O 0 0 0 0 0 0 -1.9102 0.4724 -1.7799 C 0 0 0 0 0 0 0.3558 1.2608 -2.3895 C 0 0 0 0 0 0 1.4201 2.2876 -2.0013 C 0 0 0 0 0 0 2.0089 1.9527 -0.6491 C 0 0 0 0 0 0 3.3260 2.3529 -0.3489 C 0 0 0 0 0 0 3.9175 2.0205 0.8932 C 0 0 0 0 0 0 3.1767 1.2739 1.8355 C 0 0 0 0 0 0 1.8516 0.8791 1.5279 C 0 0 0 0 0 0 1.2501 1.2261 0.2979 C 0 0 0 0 0 0 -0.1919 0.7842 0.0132 C 0 0 1 0 0 0 -0.1747 -0.3071 0.0506 H 0 0 0 0 0 0 -1.1506 1.3049 1.1056 C 0 0 0 0 0 0 3.8089 0.9679 3.0220 O 0 0 0 0 0 0 3.0891 0.2717 4.0279 C 0 0 0 0 0 0 5.2007 2.3777 1.2493 O 0 0 0 0 0 0 5.9679 3.1642 0.3503 C 0 0 0 0 0 0 -3.5604 -1.8585 -2.0988 H 0 0 0 0 0 0 -4.7619 -2.1887 -3.3276 H 0 0 0 0 0 0 -3.3499 -1.2499 -3.7546 H 0 0 0 0 0 0 -5.0108 3.8834 -1.3885 H 0 0 0 0 0 0 -7.3187 4.7611 -1.3032 H 0 0 0 0 0 0 -9.2437 3.3032 -1.8847 H 0 0 0 0 0 0 -8.8481 0.9427 -2.5615 H 0 0 0 0 0 0 -1.7484 -0.0225 -2.7369 H 0 0 0 0 0 0 -2.2184 -0.2798 -1.0535 H 0 0 0 0 0 0 -0.0877 1.5518 -3.3436 H 0 0 0 0 0 0 0.8100 0.2780 -2.5318 H 0 0 0 0 0 0 0.9999 3.2944 -1.9656 H 0 0 0 0 0 0 2.2106 2.3047 -2.7543 H 0 0 0 0 0 0 3.8790 2.9126 -1.0882 H 0 0 0 0 0 0 1.2850 0.3005 2.2402 H 0 0 0 0 0 0 -1.1582 2.3958 1.1402 H 0 0 0 0 0 0 -2.1779 0.9724 0.9567 H 0 0 0 0 0 0 -0.8634 0.9577 2.0984 H 0 0 0 0 0 0 2.2059 0.8277 4.3450 H 0 0 0 0 0 0 2.7931 -0.7224 3.6910 H 0 0 0 0 0 0 3.7283 0.1450 4.9018 H 0 0 0 0 0 0 6.1455 2.6382 -0.5885 H 0 0 0 0 0 0 5.4869 4.1217 0.1461 H 0 0 0 0 0 0 6.9395 3.3738 0.7978 H 0 0 0 0 0 0 -0.6849 1.1877 -1.3372 N 0 3 2 0 0 0 -1.0281 2.1424 -1.2388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 54 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01805759 > 23_R_54_22_25_24 > 54_S_23_14_15_55 > 31.7079 > 8.93375e-05 > 1 > 23_R_54_22_25_24 > 54_S_23_14_15_55 > 23_R_54_22_25_24 > 54_S_23_14_15_55 > ZINC01805759-313 $$$$ ZINC01811762 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.2955 7.7468 -2.6269 C 0 0 0 0 0 0 0.4847 7.9509 -1.2476 C 0 0 0 0 0 0 0.9726 6.9038 -0.4415 C 0 0 0 0 0 0 1.2731 5.6409 -0.9990 C 0 0 0 0 0 0 1.0852 5.4525 -2.3873 C 0 0 0 0 0 0 0.5973 6.4964 -3.1975 C 0 0 0 0 0 0 1.7898 4.5518 -0.1493 C 0 0 0 0 0 0 1.1366 3.3047 0.0365 C 0 0 0 0 0 0 -0.1156 2.9955 -0.5473 C 0 0 0 0 0 0 -0.7044 1.7332 -0.3360 C 0 0 0 0 0 0 -0.0496 0.7715 0.4568 C 0 0 0 0 0 0 1.1945 1.0686 1.0495 C 0 0 0 0 0 0 1.7880 2.3395 0.8472 C 0 0 0 0 0 0 3.0285 2.7106 1.4237 C 0 0 0 0 0 0 3.5815 3.9257 1.2195 N 0 0 0 0 0 0 2.9846 4.8227 0.4364 N 0 0 0 0 0 0 3.7556 1.8574 2.1687 N 0 0 0 0 0 0 4.6932 2.2010 3.2335 C 0 0 0 0 0 0 6.1680 2.0039 2.8305 C 0 0 0 0 0 0 6.8891 3.2713 2.3225 C 0 0 0 0 0 0 6.6061 2.8863 -0.1284 C 0 0 0 0 0 0 6.0196 3.4954 -1.4144 C 0 0 0 0 0 0 6.6102 4.7692 -1.6293 O 0 0 0 0 0 0 6.3009 5.6909 -0.5925 C 0 0 0 0 0 0 6.8759 5.1609 0.7344 C 0 0 0 0 0 0 -0.0807 8.5491 -3.2465 H 0 0 0 0 0 0 0.2538 8.9111 -0.8078 H 0 0 0 0 0 0 1.1156 7.0699 0.6169 H 0 0 0 0 0 0 1.3144 4.4973 -2.8376 H 0 0 0 0 0 0 0.4531 6.3399 -4.2574 H 0 0 0 0 0 0 -0.6408 3.7243 -1.1492 H 0 0 0 0 0 0 -1.6638 1.5008 -0.7796 H 0 0 0 0 0 0 -0.5121 -0.1942 0.6143 H 0 0 0 0 0 0 1.6627 0.3142 1.6606 H 0 0 0 0 0 0 3.2835 0.9744 2.3068 H 0 0 0 0 0 0 4.5144 3.2108 3.6088 H 0 0 0 0 0 0 4.4696 1.5371 4.0707 H 0 0 0 0 0 0 6.7001 1.6956 3.7323 H 0 0 0 0 0 0 6.2834 1.1604 2.1496 H 0 0 0 0 0 0 6.7909 4.0474 3.0838 H 0 0 0 0 0 0 7.9583 3.0717 2.2308 H 0 0 0 0 0 0 7.6746 2.7048 -0.2566 H 0 0 0 0 0 0 6.1340 1.9193 0.0451 H 0 0 0 0 0 0 4.9331 3.5808 -1.3580 H 0 0 0 0 0 0 6.2420 2.8548 -2.2684 H 0 0 0 0 0 0 5.2253 5.8537 -0.5327 H 0 0 0 0 0 0 6.7476 6.6558 -0.8346 H 0 0 0 0 0 0 6.5980 5.8395 1.5428 H 0 0 0 0 0 0 7.9662 5.1543 0.6837 H 0 0 0 0 0 0 6.3785 3.7915 1.0279 N 0 3 0 0 0 0 5.3638 3.8733 1.1349 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01811762 > 62.7656 > 0.000124907 > 1 > ZINC01811762-314 $$$$ ZINC01811764 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 8.2351 5.5597 0.8718 C 0 0 0 0 0 0 8.2075 3.7672 -0.8106 C 0 0 0 0 0 0 6.7218 3.6375 1.1755 C 0 0 0 0 0 0 5.5778 2.8430 0.5239 C 0 0 0 0 0 0 4.5934 2.2681 1.5594 C 0 0 0 0 0 0 3.3059 1.9432 0.9621 N 0 0 0 0 0 0 2.3316 2.8250 0.6468 C 0 0 0 0 0 0 1.0248 2.3968 0.3009 C 0 0 0 0 0 0 0.6491 1.0302 0.2529 C 0 0 0 0 0 0 -0.6674 0.6734 -0.1029 C 0 0 0 0 0 0 -1.6111 1.6701 -0.4155 C 0 0 0 0 0 0 -1.2444 3.0295 -0.3713 C 0 0 0 0 0 0 0.0731 3.4020 -0.0082 C 0 0 0 0 0 0 0.5031 4.7535 0.0524 C 0 0 0 0 0 0 1.7795 5.0805 0.3740 N 0 0 0 0 0 0 2.6731 4.1352 0.6721 N 0 0 0 0 0 0 -0.3742 5.9079 -0.2179 C 0 0 0 0 0 0 -0.1220 6.7607 -1.3155 C 0 0 0 0 0 0 -0.9597 7.8617 -1.5816 C 0 0 0 0 0 0 -2.0608 8.1255 -0.7456 C 0 0 0 0 0 0 -2.3190 7.2895 0.3566 C 0 0 0 0 0 0 -1.4783 6.1898 0.6180 C 0 0 0 0 0 0 9.0403 5.1178 1.4614 H 0 0 0 0 0 0 8.6830 6.2359 0.1416 H 0 0 0 0 0 0 7.6214 6.1671 1.5395 H 0 0 0 0 0 0 7.5747 3.0973 -1.3938 H 0 0 0 0 0 0 8.6827 4.4498 -1.5172 H 0 0 0 0 0 0 8.9915 3.1699 -0.3419 H 0 0 0 0 0 0 6.2918 4.2700 1.9551 H 0 0 0 0 0 0 7.4243 2.9674 1.6746 H 0 0 0 0 0 0 5.9617 2.0306 -0.0943 H 0 0 0 0 0 0 5.0442 3.5076 -0.1560 H 0 0 0 0 0 0 4.4152 2.9866 2.3623 H 0 0 0 0 0 0 5.0115 1.3780 2.0322 H 0 0 0 0 0 0 2.9925 0.9876 1.0396 H 0 0 0 0 0 0 1.3520 0.2460 0.4790 H 0 0 0 0 0 0 -0.9582 -0.3679 -0.1415 H 0 0 0 0 0 0 -2.6185 1.3891 -0.6929 H 0 0 0 0 0 0 -1.9785 3.7814 -0.6247 H 0 0 0 0 0 0 0.7240 6.5654 -1.9584 H 0 0 0 0 0 0 -0.7570 8.5053 -2.4257 H 0 0 0 0 0 0 -2.7040 8.9706 -0.9470 H 0 0 0 0 0 0 -3.1605 7.4939 1.0034 H 0 0 0 0 0 0 -1.6808 5.5564 1.4698 H 0 0 0 0 0 0 7.4222 4.5158 0.2020 N 0 3 0 0 0 0 6.6919 5.0103 -0.2968 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 45 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01811764 > 66.7026 > 0.000144967 > 1 > ZINC01811764-315 $$$$ ZINC01812006 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.3999 0.7180 0.4247 C 0 0 0 0 0 0 -6.9413 -0.8464 -1.4169 C 0 0 0 0 0 0 -5.9233 -1.8294 -2.0009 C 0 0 0 0 0 0 -5.7163 -2.9818 -1.0463 C 0 0 0 0 0 0 -5.4283 -4.2675 -1.5558 C 0 0 0 0 0 0 -5.2966 -5.3193 -0.6406 C 0 0 0 0 0 0 -5.4458 -5.1294 0.7189 C 0 0 0 0 0 0 -5.7303 -3.8526 1.2638 C 0 0 0 0 0 0 -5.8498 -2.7653 0.3542 C 0 0 0 0 0 0 -6.1200 -1.3597 0.9071 C 0 0 1 0 0 0 -6.9073 -1.4391 1.6596 H 0 0 0 0 0 0 -4.9135 -0.8147 1.5550 C 0 0 0 0 0 0 -3.8961 -0.3123 2.0034 C 0 0 0 0 0 0 -2.6555 0.3618 2.4103 C 0 0 0 0 0 0 -2.3409 1.4384 1.4794 N 0 0 0 0 0 0 -1.7367 1.3444 0.2765 C 0 0 0 0 0 0 -1.3661 0.1005 -0.2816 C 0 0 0 0 0 0 -0.7413 0.0465 -1.5413 C 0 0 0 0 0 0 -0.4866 1.2336 -2.2540 C 0 0 0 0 0 0 -0.8528 2.4870 -1.7119 C 0 0 0 0 0 0 -1.4756 2.5276 -0.4426 C 0 0 0 0 0 0 -0.5998 3.7339 -2.4600 N 0 3 0 0 0 0 -0.0382 3.6516 -3.5466 O 0 0 0 0 0 0 -0.9868 4.7888 -1.9678 O 0 5 0 0 0 0 -5.8997 -3.5794 2.6064 O 0 0 0 0 0 0 -5.7532 -4.6370 3.5445 C 0 0 0 0 0 0 -5.2753 -6.3250 1.3446 O 0 0 0 0 0 0 -5.0135 -7.2695 0.3395 C 0 0 0 0 0 0 -5.0315 -6.6225 -0.9036 O 0 0 0 0 0 0 -7.0044 1.1709 1.3355 H 0 0 0 0 0 0 -7.5434 1.5216 -0.2994 H 0 0 0 0 0 0 -8.3791 0.2956 0.6575 H 0 0 0 0 0 0 -7.0909 -0.0228 -2.1172 H 0 0 0 0 0 0 -7.9081 -1.3402 -1.2972 H 0 0 0 0 0 0 -4.9649 -1.3433 -2.1916 H 0 0 0 0 0 0 -6.2814 -2.2066 -2.9610 H 0 0 0 0 0 0 -5.3204 -4.4555 -2.6150 H 0 0 0 0 0 0 -1.8446 -0.3665 2.4652 H 0 0 0 0 0 0 -2.7942 0.7674 3.4137 H 0 0 0 0 0 0 -2.3566 2.3655 1.8891 H 0 0 0 0 0 0 -1.5382 -0.8248 0.2480 H 0 0 0 0 0 0 -0.4464 -0.9061 -1.9585 H 0 0 0 0 0 0 -0.0018 1.1820 -3.2195 H 0 0 0 0 0 0 -1.7513 3.4853 -0.0247 H 0 0 0 0 0 0 -5.9012 -4.2474 4.5516 H 0 0 0 0 0 0 -6.4967 -5.4192 3.3857 H 0 0 0 0 0 0 -4.7529 -5.0706 3.5070 H 0 0 0 0 0 0 -5.7758 -8.0500 0.3589 H 0 0 0 0 0 0 -4.0345 -7.7222 0.5043 H 0 0 0 0 0 0 -6.4806 -0.3207 -0.1072 N 0 3 2 0 0 0 -5.6021 0.1424 -0.2995 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 50 1 0 0 0 12 13 3 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 3 22 1 24 -1 50 1 M END > ZINC01812006 > 10_R_50_9_12_11 > 50_R_10_2_1_51 > 45.2426 > 0.000109836 > 1 > 10_R_50_9_12_11 > 50_R_10_2_1_51 > 10_R_50_9_12_11 > 50_R_10_2_1_51 > ZINC01812006-316 $$$$ ZINC01814966 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.3040 3.4459 5.6074 C 0 0 0 0 0 0 -2.6002 4.2217 4.4995 C 0 0 0 0 0 0 -1.9938 3.5267 3.4340 C 0 0 0 0 0 0 -1.3132 4.1495 2.3493 C 0 0 0 0 0 0 -1.2640 5.5736 2.3897 N 0 3 0 0 0 0 -0.6921 6.5209 1.5302 C 0 0 0 0 0 0 0.0296 6.3774 0.3424 C 0 0 0 0 0 0 0.4688 7.5630 -0.2862 C 0 0 0 0 0 0 0.1916 8.8323 0.2611 C 0 0 0 0 0 0 -0.5354 8.9668 1.4614 C 0 0 0 0 0 0 -0.9589 7.7854 2.0657 C 0 0 0 0 0 0 -1.6735 7.5506 3.2239 N 0 0 0 0 0 0 -2.0221 8.2648 3.8549 H 0 0 0 0 0 0 -1.8519 6.2377 3.4171 C 0 0 0 0 0 0 -2.5328 5.6259 4.4981 C 0 0 0 0 0 0 -3.1302 6.4357 5.5538 C 0 0 0 0 0 0 -3.5974 7.0896 6.3810 N 0 0 0 0 0 0 -0.7519 3.4473 1.3412 N 0 0 0 0 0 0 -0.7582 1.9938 1.2091 C 0 0 0 0 0 0 -0.0158 1.4988 -0.0457 C 0 0 0 0 0 0 -0.0494 -0.0431 -0.1566 C 0 0 0 0 0 0 0.1455 -0.2697 -2.6322 C 0 0 0 0 0 0 0.9663 -0.8986 -3.7760 C 0 0 0 0 0 0 1.0619 -2.2971 -3.5562 O 0 0 0 0 0 0 1.7475 -2.6237 -2.3571 C 0 0 0 0 0 0 0.9491 -2.0568 -1.1674 C 0 0 0 0 0 0 -4.3585 3.7211 5.6651 H 0 0 0 0 0 0 -3.2551 2.3687 5.4435 H 0 0 0 0 0 0 -2.8462 3.6510 6.5767 H 0 0 0 0 0 0 -2.0603 2.4484 3.4536 H 0 0 0 0 0 0 0.2611 5.4232 -0.1002 H 0 0 0 0 0 0 1.0318 7.5021 -1.2086 H 0 0 0 0 0 0 0.5447 9.7202 -0.2489 H 0 0 0 0 0 0 -0.7425 9.9446 1.8760 H 0 0 0 0 0 0 -0.3354 3.9644 0.5848 H 0 0 0 0 0 0 -1.7941 1.6489 1.1826 H 0 0 0 0 0 0 -0.3024 1.5586 2.1009 H 0 0 0 0 0 0 1.0190 1.8437 -0.0134 H 0 0 0 0 0 0 -0.4759 1.9505 -0.9250 H 0 0 0 0 0 0 0.3537 -0.4566 0.7703 H 0 0 0 0 0 0 -1.0823 -0.3928 -0.2182 H 0 0 0 0 0 0 -0.8804 -0.6411 -2.6807 H 0 0 0 0 0 0 0.0975 0.8084 -2.7861 H 0 0 0 0 0 0 1.9614 -0.4551 -3.8433 H 0 0 0 0 0 0 0.4754 -0.7236 -4.7344 H 0 0 0 0 0 0 2.7656 -2.2308 -2.3793 H 0 0 0 0 0 0 1.8267 -3.7087 -2.2775 H 0 0 0 0 0 0 1.4791 -2.2779 -0.2391 H 0 0 0 0 0 0 -0.0147 -2.5671 -1.1070 H 0 0 0 0 0 0 0.7334 -0.5898 -1.3016 N 0 3 0 0 0 0 1.6521 -0.1673 -1.2674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 15 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 2 5 1 50 1 M END > ZINC01814966 > 131.667 > 7.15601e-05 > 1 > ZINC01814966-317 $$$$ ZINC01815636 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.4219 2.3771 1.1933 C 0 0 0 0 0 0 0.0303 1.0151 1.1710 C 0 0 0 0 0 0 0.9098 0.0155 0.6942 C 0 0 0 0 0 0 2.1827 0.4197 0.2438 C 0 0 0 0 0 0 2.5555 1.7560 0.2713 C 0 0 0 0 0 0 1.7016 2.7677 0.7396 C 0 0 0 0 0 0 3.7968 1.8269 -0.2023 N 0 0 0 0 0 0 4.2942 2.6986 -0.3000 H 0 0 0 0 0 0 4.2838 0.5803 -0.5332 C 0 0 0 0 0 0 5.4880 0.4712 -1.0013 N 0 0 0 0 0 0 6.1624 -0.7024 -1.2708 C 0 0 0 0 0 0 5.9713 -1.8228 -0.7875 O 0 0 0 0 0 0 7.3025 -0.4998 -2.2822 C 0 0 0 0 0 0 6.7495 -0.4261 -3.7221 C 0 0 0 0 0 0 7.8738 -0.2131 -4.7509 C 0 0 0 0 0 0 8.9550 -1.2989 -4.6326 C 0 0 0 0 0 0 9.5151 -1.3717 -3.2034 C 0 0 0 0 0 0 8.3909 -1.5939 -2.1772 C 0 0 0 0 0 0 3.2111 -0.2956 -0.2559 N 0 0 0 0 0 0 3.1247 -1.7366 -0.4536 C 0 0 0 0 0 0 3.5460 -2.5219 0.8109 C 0 0 0 0 0 0 4.0397 -4.7018 -0.3275 C 0 0 0 0 0 0 5.2110 -5.6243 -0.7128 C 0 0 0 0 0 0 5.8514 -6.0752 0.4744 O 0 0 0 0 0 0 6.4132 -5.0139 1.2374 C 0 0 0 0 0 0 5.2799 -4.0748 1.6866 C 0 0 0 0 0 0 -0.2664 3.1261 1.5603 H 0 0 0 0 0 0 -0.9552 0.7406 1.5212 H 0 0 0 0 0 0 0.5944 -1.0165 0.6813 H 0 0 0 0 0 0 2.0017 3.8060 0.7563 H 0 0 0 0 0 0 7.7738 0.4567 -2.0486 H 0 0 0 0 0 0 6.2089 -1.3434 -3.9588 H 0 0 0 0 0 0 6.0258 0.3866 -3.8041 H 0 0 0 0 0 0 8.3253 0.7690 -4.6016 H 0 0 0 0 0 0 7.4606 -0.2083 -5.7605 H 0 0 0 0 0 0 9.7624 -1.0963 -5.3379 H 0 0 0 0 0 0 8.5376 -2.2663 -4.9152 H 0 0 0 0 0 0 10.0474 -0.4476 -2.9721 H 0 0 0 0 0 0 10.2508 -2.1740 -3.1333 H 0 0 0 0 0 0 8.8108 -1.6054 -1.1704 H 0 0 0 0 0 0 7.9500 -2.5781 -2.3403 H 0 0 0 0 0 0 2.1000 -2.0008 -0.7157 H 0 0 0 0 0 0 3.6928 -2.0103 -1.3405 H 0 0 0 0 0 0 3.9959 -1.8313 1.5273 H 0 0 0 0 0 0 2.6743 -2.9489 1.3089 H 0 0 0 0 0 0 3.2859 -5.2656 0.2251 H 0 0 0 0 0 0 3.5603 -4.3344 -1.2354 H 0 0 0 0 0 0 5.9250 -5.1079 -1.3575 H 0 0 0 0 0 0 4.8454 -6.4880 -1.2695 H 0 0 0 0 0 0 7.1621 -4.4776 0.6511 H 0 0 0 0 0 0 6.9258 -5.4311 2.1050 H 0 0 0 0 0 0 5.7067 -3.2384 2.2431 H 0 0 0 0 0 0 4.6008 -4.5981 2.3622 H 0 0 0 0 0 0 4.5395 -3.5769 0.5021 N 0 3 0 0 0 0 5.2308 -3.0557 -0.0582 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01815636 > 34.8197 > 0.000107933 > 1 > ZINC01815636-318 $$$$ ZINC01817503 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.7613 5.2042 -0.4644 C 0 0 0 0 0 0 -2.3015 4.0186 -1.3231 C 0 0 1 0 0 0 -1.8741 4.4267 -2.2411 H 0 0 0 0 0 0 -1.2377 3.1636 -0.5993 C 0 0 0 0 0 0 -0.6046 2.0781 -1.4974 C 0 0 0 0 0 0 0.6861 -0.0180 -1.5147 C 0 0 0 0 0 0 1.6889 1.9984 -0.5421 C 0 0 0 0 0 0 -3.4610 3.2474 -1.6085 O 0 0 0 0 0 0 -3.6680 2.7321 -2.8407 C 0 0 0 0 0 0 -2.8206 2.7274 -3.7357 O 0 0 0 0 0 0 -4.9806 2.1120 -2.9807 C 0 0 0 0 0 0 -5.5733 1.5132 -4.0583 C 0 0 0 0 0 0 -6.8670 1.1008 -3.6323 C 0 0 0 0 0 0 -6.9782 1.4729 -2.3217 C 0 0 0 0 0 0 -5.8263 2.0765 -1.9106 O 0 0 0 0 0 0 -8.0747 1.3523 -1.3070 C 0 0 1 0 0 0 -8.8914 0.8052 -1.7801 H 0 0 0 0 0 0 -7.6517 0.5224 -0.0858 C 0 0 0 0 0 0 -8.6255 2.7177 -0.9067 C 0 0 0 0 0 0 -7.8455 3.6216 -0.1499 C 0 0 0 0 0 0 -8.3648 4.8783 0.2171 C 0 0 0 0 0 0 -9.6686 5.2416 -0.1695 C 0 0 0 0 0 0 -10.4515 4.3479 -0.9242 C 0 0 0 0 0 0 -9.9322 3.0912 -1.2914 C 0 0 0 0 0 0 -1.9313 5.8676 -0.2201 H 0 0 0 0 0 0 -3.5075 5.7997 -0.9926 H 0 0 0 0 0 0 -3.2124 4.8713 0.4713 H 0 0 0 0 0 0 -1.6850 2.7101 0.2868 H 0 0 0 0 0 0 -0.4638 3.8414 -0.2399 H 0 0 0 0 0 0 -0.1872 2.5256 -2.4020 H 0 0 0 0 0 0 -1.3986 1.4079 -1.8291 H 0 0 0 0 0 0 1.4017 -0.6342 -0.9674 H 0 0 0 0 0 0 -0.2292 -0.6035 -1.6191 H 0 0 0 0 0 0 1.0883 0.1580 -2.5142 H 0 0 0 0 0 0 2.1461 2.3456 -1.4706 H 0 0 0 0 0 0 1.5260 2.8651 0.0986 H 0 0 0 0 0 0 2.4138 1.3616 -0.0319 H 0 0 0 0 0 0 -5.1310 1.4013 -5.0380 H 0 0 0 0 0 0 -7.6295 0.6043 -4.2156 H 0 0 0 0 0 0 -8.4798 0.4127 0.6150 H 0 0 0 0 0 0 -7.3364 -0.4768 -0.3859 H 0 0 0 0 0 0 -6.8219 0.9845 0.4483 H 0 0 0 0 0 0 -6.8424 3.3554 0.1480 H 0 0 0 0 0 0 -7.7639 5.5649 0.7953 H 0 0 0 0 0 0 -10.0687 6.2052 0.1117 H 0 0 0 0 0 0 -11.4523 4.6267 -1.2218 H 0 0 0 0 0 0 -10.5463 2.4175 -1.8715 H 0 0 0 0 0 0 0.4280 1.2598 -0.8052 N 0 3 0 0 0 0 0.0415 1.0016 0.0938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 48 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 48 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01817503 > 2_S_8_4_1_3 > 16_S_14_19_18_17 > 39.7279 > 7.74945e-05 > 1 > 2_S_8_4_1_3 > 16_S_14_19_18_17 > 2_S_8_4_1_3 > 16_S_14_19_18_17 > ZINC01817503-319 $$$$ ZINC01817505 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -4.6077 2.2982 -1.8146 C 0 0 0 0 0 0 -3.1127 2.4577 -2.1313 C 0 0 1 0 0 0 -2.8583 3.5196 -2.1312 H 0 0 0 0 0 0 -2.2238 1.7449 -1.0937 C 0 0 0 0 0 0 -0.7091 1.8743 -1.3862 C 0 0 0 0 0 0 -0.4570 -0.1525 -2.7999 C 0 0 0 0 0 0 1.4485 0.6868 -1.5199 C 0 0 0 0 0 0 -2.8271 1.8831 -3.3992 O 0 0 0 0 0 0 -2.9052 2.6279 -4.5260 C 0 0 0 0 0 0 -3.2774 3.7988 -4.5633 O 0 0 0 0 0 0 -2.4380 1.9024 -5.7034 C 0 0 0 0 0 0 -2.3905 2.2837 -7.0156 C 0 0 0 0 0 0 -1.8051 1.2037 -7.7325 C 0 0 0 0 0 0 -1.5282 0.2343 -6.8098 C 0 0 0 0 0 0 -1.9200 0.6439 -5.5683 O 0 0 0 0 0 0 -0.9049 -1.1267 -6.9084 C 0 0 2 0 0 0 -0.5728 -1.2614 -7.9391 H 0 0 0 0 0 0 -1.9536 -2.2186 -6.6340 C 0 0 0 0 0 0 0.3676 -1.2343 -6.0532 C 0 0 0 0 0 0 0.6668 -2.3898 -5.2898 C 0 0 0 0 0 0 1.8595 -2.4691 -4.5434 C 0 0 0 0 0 0 2.7692 -1.3958 -4.5469 C 0 0 0 0 0 0 2.4883 -0.2450 -5.3057 C 0 0 0 0 0 0 1.2997 -0.1693 -6.0574 C 0 0 0 0 0 0 -4.8513 2.7135 -0.8362 H 0 0 0 0 0 0 -5.2222 2.8226 -2.5479 H 0 0 0 0 0 0 -4.9120 1.2510 -1.8193 H 0 0 0 0 0 0 -2.5284 0.7015 -1.0034 H 0 0 0 0 0 0 -2.4290 2.1839 -0.1156 H 0 0 0 0 0 0 -0.2483 2.3929 -0.5432 H 0 0 0 0 0 0 -0.5259 2.5121 -2.2538 H 0 0 0 0 0 0 0.0246 -1.1278 -2.8609 H 0 0 0 0 0 0 -1.5317 -0.3322 -2.8251 H 0 0 0 0 0 0 -0.1879 0.4133 -3.6920 H 0 0 0 0 0 0 1.8230 1.3054 -2.3379 H 0 0 0 0 0 0 1.7742 1.1343 -0.5795 H 0 0 0 0 0 0 1.9255 -0.2919 -1.5975 H 0 0 0 0 0 0 -2.7342 3.2318 -7.4059 H 0 0 0 0 0 0 -1.6065 1.1457 -8.7937 H 0 0 0 0 0 0 -2.8233 -2.0829 -7.2780 H 0 0 0 0 0 0 -1.5653 -3.2158 -6.8406 H 0 0 0 0 0 0 -2.3034 -2.1879 -5.6021 H 0 0 0 0 0 0 0.0041 -3.2421 -5.2773 H 0 0 0 0 0 0 2.0871 -3.3678 -3.9868 H 0 0 0 0 0 0 3.6970 -1.4697 -3.9968 H 0 0 0 0 0 0 3.1991 0.5690 -5.3390 H 0 0 0 0 0 0 1.1142 0.7119 -6.6565 H 0 0 0 0 0 0 -0.0284 0.5632 -1.5741 N 0 3 0 0 0 0 -0.2918 -0.0211 -0.7917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 48 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 48 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01817505 > 2_S_8_4_1_3 > 16_R_14_19_18_17 > 35.6442 > 0.000141144 > 1 > 2_S_8_4_1_3 > 16_R_14_19_18_17 > 2_S_8_4_1_3 > 16_R_14_19_18_17 > ZINC01817505-320 $$$$ ZINC01817506 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.0443 0.7721 3.3082 C 0 0 0 0 0 0 -0.8066 0.6079 2.4165 C 0 0 2 0 0 0 0.0173 1.1358 2.9007 H 0 0 0 0 0 0 -1.0340 1.1931 1.0051 C 0 0 0 0 0 0 0.2448 1.2242 0.1397 C 0 0 0 0 0 0 1.3819 2.2823 -1.7677 C 0 0 0 0 0 0 -0.8185 1.2492 -2.1050 C 0 0 0 0 0 0 -0.5350 -0.7854 2.3450 O 0 0 0 0 0 0 0.7328 -1.2509 2.3927 C 0 0 0 0 0 0 1.7324 -0.5326 2.3275 O 0 0 0 0 0 0 0.7983 -2.7064 2.4588 C 0 0 0 0 0 0 1.8734 -3.5474 2.5472 C 0 0 0 0 0 0 1.3507 -4.8700 2.5976 C 0 0 0 0 0 0 -0.0095 -4.7496 2.5343 C 0 0 0 0 0 0 -0.3555 -3.4342 2.4336 O 0 0 0 0 0 0 -1.1328 -5.7416 2.5587 C 0 0 2 0 0 0 -0.6834 -6.7352 2.5877 H 0 0 0 0 0 0 -1.9839 -5.6917 1.2811 C 0 0 0 0 0 0 -1.9834 -5.5998 3.8173 C 0 0 0 0 0 0 -2.8049 -4.4665 4.0144 C 0 0 0 0 0 0 -3.5887 -4.3470 5.1785 C 0 0 0 0 0 0 -3.5576 -5.3600 6.1553 C 0 0 0 0 0 0 -2.7415 -6.4914 5.9674 C 0 0 0 0 0 0 -1.9575 -6.6108 4.8034 C 0 0 0 0 0 0 -2.9105 0.2560 2.8919 H 0 0 0 0 0 0 -1.8646 0.3584 4.3017 H 0 0 0 0 0 0 -2.3086 1.8220 3.4372 H 0 0 0 0 0 0 -1.4128 2.2102 1.1156 H 0 0 0 0 0 0 -1.8231 0.6212 0.5156 H 0 0 0 0 0 0 0.5938 0.2106 -0.0645 H 0 0 0 0 0 0 1.0339 1.7071 0.7202 H 0 0 0 0 0 0 1.9390 1.3798 -2.0266 H 0 0 0 0 0 0 1.2473 2.8679 -2.6789 H 0 0 0 0 0 0 1.9994 2.8755 -1.0909 H 0 0 0 0 0 0 -1.8246 1.1274 -1.7030 H 0 0 0 0 0 0 -0.9155 1.8148 -3.0333 H 0 0 0 0 0 0 -0.4330 0.2592 -2.3561 H 0 0 0 0 0 0 2.9094 -3.2421 2.5859 H 0 0 0 0 0 0 1.9002 -5.7967 2.6829 H 0 0 0 0 0 0 -1.3705 -5.8739 0.3987 H 0 0 0 0 0 0 -2.7652 -6.4518 1.3049 H 0 0 0 0 0 0 -2.4653 -4.7224 1.1546 H 0 0 0 0 0 0 -2.8328 -3.6809 3.2741 H 0 0 0 0 0 0 -4.2143 -3.4784 5.3236 H 0 0 0 0 0 0 -4.1588 -5.2702 7.0488 H 0 0 0 0 0 0 -2.7169 -7.2690 6.7174 H 0 0 0 0 0 0 -1.3360 -7.4854 4.6754 H 0 0 0 0 0 0 0.0753 1.9496 -1.1481 N 0 3 0 0 0 0 -0.3611 2.8364 -0.9312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 48 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 48 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01817506 > 2_R_8_4_1_3 > 16_R_14_19_18_17 > 39.4765 > 0.000138604 > 1 > 2_R_8_4_1_3 > 16_R_14_19_18_17 > 2_R_8_4_1_3 > 16_R_14_19_18_17 > ZINC01817506-321 $$$$ ZINC01817884 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.1464 -2.4338 -8.5011 C 0 0 0 0 0 0 4.0553 -1.5813 -7.8420 C 0 0 0 0 0 0 4.5406 -0.8769 -6.5704 C 0 0 0 0 0 0 3.4623 -0.1193 -6.0410 O 0 0 0 0 0 0 3.6768 0.6183 -4.8981 C 0 0 0 0 0 0 2.5938 1.3834 -4.4242 C 0 0 0 0 0 0 2.7167 2.1699 -3.2633 C 0 0 0 0 0 0 3.9335 2.1990 -2.5508 C 0 0 0 0 0 0 5.0241 1.4349 -3.0197 C 0 0 0 0 0 0 4.8996 0.6511 -4.1836 C 0 0 0 0 0 0 4.0637 3.0376 -1.2878 C 0 0 1 0 0 0 3.2867 3.8040 -1.3159 H 0 0 0 0 0 0 3.9152 2.1943 0.0050 C 0 0 1 0 0 0 4.7605 1.5038 0.0060 H 0 0 0 0 0 0 4.0081 3.0469 1.2909 C 0 0 0 0 0 0 4.9627 1.2973 2.8098 C 0 0 0 0 0 0 4.8799 1.0413 4.3119 C 0 0 0 0 0 0 4.4160 2.3861 4.8648 C 0 0 0 0 0 0 3.5490 2.9877 3.7498 C 0 0 0 0 0 0 2.6490 1.3407 0.0201 C 0 0 0 0 0 0 1.3731 1.9447 0.1057 C 0 0 0 0 0 0 0.2136 1.1479 0.1521 C 0 0 0 0 0 0 0.3197 -0.2546 0.1103 C 0 0 0 0 0 0 1.5856 -0.8615 0.0148 C 0 0 0 0 0 0 2.7470 -0.0677 -0.0310 C 0 0 0 0 0 0 5.3080 3.7005 -1.2335 O 0 0 0 0 0 0 4.7685 -2.9193 -9.4014 H 0 0 0 0 0 0 6.0039 -1.8249 -8.7889 H 0 0 0 0 0 0 5.4993 -3.2149 -7.8271 H 0 0 0 0 0 0 3.1981 -2.2114 -7.6020 H 0 0 0 0 0 0 3.6982 -0.8361 -8.5540 H 0 0 0 0 0 0 5.3816 -0.2233 -6.8078 H 0 0 0 0 0 0 4.8754 -1.6176 -5.8425 H 0 0 0 0 0 0 1.6571 1.3625 -4.9629 H 0 0 0 0 0 0 1.8642 2.7400 -2.9240 H 0 0 0 0 0 0 5.9656 1.4453 -2.4895 H 0 0 0 0 0 0 5.7571 0.0825 -4.5099 H 0 0 0 0 0 0 4.9553 3.5876 1.3346 H 0 0 0 0 0 0 3.2266 3.8077 1.2682 H 0 0 0 0 0 0 4.9001 0.3751 2.2296 H 0 0 0 0 0 0 5.9160 1.7757 2.5747 H 0 0 0 0 0 0 5.8284 0.7112 4.7396 H 0 0 0 0 0 0 4.1356 0.2712 4.5239 H 0 0 0 0 0 0 5.2817 3.0262 5.0459 H 0 0 0 0 0 0 3.8809 2.2893 5.8113 H 0 0 0 0 0 0 3.7611 4.0531 3.6379 H 0 0 0 0 0 0 2.4877 2.8899 3.9852 H 0 0 0 0 0 0 1.2619 3.0198 0.1195 H 0 0 0 0 0 0 -0.7634 1.6091 0.2047 H 0 0 0 0 0 0 -0.5722 -0.8661 0.1323 H 0 0 0 0 0 0 1.6614 -1.9390 -0.0400 H 0 0 0 0 0 0 3.7071 -0.5562 -0.1273 H 0 0 0 0 0 0 5.4499 4.1163 -2.0760 H 0 0 0 0 0 0 3.8420 2.2192 2.5140 N 0 3 0 0 0 0 3.0308 1.6348 2.3435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01817884 > 11_R_26_8_13_12 > 13_R_11_15_20_14 > 58.9885 > 0.000123206 > 1 > 11_R_26_8_13_12 > 13_R_11_15_20_14 > 11_R_26_8_13_12 > 13_R_11_15_20_14 > ZINC01817884-322 $$$$ ZINC01818341 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 12.5584 -5.0275 6.1156 C 0 0 0 0 0 0 11.8435 -5.2107 4.7714 C 0 0 0 0 0 0 10.3502 -4.8738 4.8436 C 0 0 0 0 0 0 9.7847 -5.0742 3.5562 O 0 0 0 0 0 0 8.4358 -4.8524 3.3906 C 0 0 0 0 0 0 7.9032 -5.1036 2.1128 C 0 0 0 0 0 0 6.5356 -4.9078 1.8463 C 0 0 0 0 0 0 5.6629 -4.4481 2.8619 C 0 0 0 0 0 0 6.1990 -4.1940 4.1478 C 0 0 0 0 0 0 7.5678 -4.3944 4.4104 C 0 0 0 0 0 0 4.2710 -4.2423 2.5898 N 0 0 0 0 0 0 3.2636 -4.5999 3.4047 C 0 0 0 0 0 0 3.3461 -5.1445 4.4992 O 0 0 0 0 0 0 1.9127 -4.2068 2.8190 C 0 0 0 0 0 0 2.2784 -3.6173 1.4500 C 0 0 2 0 0 0 1.9139 -4.2648 0.6503 H 0 0 0 0 0 0 3.7969 -3.6492 1.4842 C 0 0 0 0 0 0 4.4309 -3.0369 0.6290 O 0 0 0 0 0 0 1.6266 -1.8122 -0.1548 C 0 0 0 0 0 0 1.1284 -0.4118 -0.1792 C 0 0 0 0 0 0 1.4401 0.6971 -0.9148 C 0 0 0 0 0 0 0.6087 1.7431 -0.4271 C 0 0 0 0 0 0 -0.1435 1.1984 0.5742 C 0 0 0 0 0 0 0.1703 -0.1165 0.7455 O 0 0 0 0 0 0 12.4874 -3.9968 6.4643 H 0 0 0 0 0 0 12.1288 -5.6725 6.8828 H 0 0 0 0 0 0 13.6167 -5.2757 6.0294 H 0 0 0 0 0 0 11.9656 -6.2404 4.4333 H 0 0 0 0 0 0 12.3202 -4.5820 4.0185 H 0 0 0 0 0 0 10.2199 -3.8365 5.1562 H 0 0 0 0 0 0 9.8609 -5.5177 5.5764 H 0 0 0 0 0 0 8.5587 -5.4549 1.3288 H 0 0 0 0 0 0 6.1767 -5.1194 0.8495 H 0 0 0 0 0 0 5.5720 -3.8476 4.9569 H 0 0 0 0 0 0 7.9290 -4.1915 5.4072 H 0 0 0 0 0 0 1.4187 -3.4993 3.4860 H 0 0 0 0 0 0 1.2846 -5.0948 2.7298 H 0 0 0 0 0 0 0.8861 -2.4684 -0.6150 H 0 0 0 0 0 0 2.5426 -1.8940 -0.7423 H 0 0 0 0 0 0 2.1693 0.7597 -1.7121 H 0 0 0 0 0 0 0.5625 2.7690 -0.7688 H 0 0 0 0 0 0 -0.9098 1.5931 1.2296 H 0 0 0 0 0 0 1.8587 -2.2064 1.2489 N 0 3 0 0 0 0 2.5859 -1.5934 1.5965 H 0 0 0 0 0 0 0.9975 -2.0017 1.7364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 43 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 43 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC01818341 > 15_R_43_17_14_16 > 5.78684 > 9.0312e-05 > 1 > 15_R_43_17_14_16 > 15_R_43_17_14_16 > ZINC01818341-323 $$$$ ZINC01818342 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.5806 -0.8202 -1.0095 C 0 0 0 0 0 0 0.1741 -0.2196 0.1826 C 0 0 0 0 0 0 -0.7576 0.1951 1.3265 C 0 0 0 0 0 0 0.0350 0.7354 2.3737 O 0 0 0 0 0 0 -0.5961 1.1733 3.5166 C 0 0 0 0 0 0 -1.9956 1.1326 3.7250 C 0 0 0 0 0 0 -2.5535 1.6045 4.9289 C 0 0 0 0 0 0 -1.7276 2.1302 5.9519 C 0 0 0 0 0 0 -0.3291 2.1670 5.7390 C 0 0 0 0 0 0 0.2237 1.6932 4.5351 C 0 0 0 0 0 0 -2.2879 2.6175 7.1762 N 0 0 0 0 0 0 -1.8183 2.3258 8.4020 C 0 0 0 0 0 0 -0.8898 1.5783 8.6849 O 0 0 0 0 0 0 -2.6381 3.0126 9.4887 C 0 0 0 0 0 0 -3.6480 3.8422 8.6853 C 0 0 1 0 0 0 -3.4637 4.9133 8.7868 H 0 0 0 0 0 0 -3.3465 3.4372 7.2581 C 0 0 0 0 0 0 -4.1389 3.7548 6.3745 O 0 0 0 0 0 0 -5.6852 4.1190 10.1097 C 0 0 0 0 0 0 -7.0765 3.6131 10.2458 C 0 0 0 0 0 0 -8.2814 4.1981 10.5191 C 0 0 0 0 0 0 -9.2464 3.1538 10.4821 C 0 0 0 0 0 0 -8.5618 2.0105 10.1831 C 0 0 0 0 0 0 -7.2348 2.2765 10.0263 O 0 0 0 0 0 0 -1.1337 -1.7136 -0.7179 H 0 0 0 0 0 0 -1.2906 -0.1064 -1.4283 H 0 0 0 0 0 0 0.1110 -1.1038 -1.8034 H 0 0 0 0 0 0 0.9014 -0.9431 0.5531 H 0 0 0 0 0 0 0.7464 0.6473 -0.1499 H 0 0 0 0 0 0 -1.4718 0.9393 0.9703 H 0 0 0 0 0 0 -1.3143 -0.6731 1.6830 H 0 0 0 0 0 0 -2.6635 0.7422 2.9724 H 0 0 0 0 0 0 -3.6258 1.5530 5.0455 H 0 0 0 0 0 0 0.3426 2.5534 6.4926 H 0 0 0 0 0 0 1.2937 1.7249 4.3871 H 0 0 0 0 0 0 -1.9832 3.6378 10.0977 H 0 0 0 0 0 0 -3.0977 2.2605 10.1313 H 0 0 0 0 0 0 -5.1122 3.8538 10.9996 H 0 0 0 0 0 0 -5.6822 5.2075 10.0305 H 0 0 0 0 0 0 -8.4603 5.2447 10.7281 H 0 0 0 0 0 0 -10.3121 3.2270 10.6565 H 0 0 0 0 0 0 -8.8574 0.9769 10.0534 H 0 0 0 0 0 0 -5.0749 3.5185 8.9120 N 0 3 0 0 0 0 -5.2303 2.5198 8.9423 H 0 0 0 0 0 0 -5.5753 3.8562 8.0951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 43 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 43 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC01818342 > 15_S_43_17_14_16 > 4.83938 > 9.62837e-05 > 1 > 15_S_43_17_14_16 > 15_S_43_17_14_16 > ZINC01818342-324 $$$$ ZINC01820528 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 7.9144 1.1465 -5.2981 C 0 0 0 0 0 0 8.2733 0.1413 -4.1881 C 0 0 0 0 0 0 7.6843 1.5662 -2.1916 C 0 0 0 0 0 0 9.0909 1.6683 -1.5817 C 0 0 0 0 0 0 6.0343 -0.0497 -3.1065 C 0 0 0 0 0 0 5.6636 -0.9521 -1.9406 C 0 0 0 0 0 0 6.5802 -1.5332 -1.3579 O 0 0 0 0 0 0 4.3728 -1.0205 -1.5811 N 0 0 0 0 0 0 3.9280 -1.7051 -0.4312 N 0 0 0 0 0 0 4.3109 -1.0493 0.8295 C 0 0 0 0 0 0 4.4353 0.4707 0.7959 C 0 0 0 0 0 0 3.3448 1.2689 0.3895 C 0 0 0 0 0 0 3.4709 2.6711 0.3476 C 0 0 0 0 0 0 4.6842 3.2811 0.7212 C 0 0 0 0 0 0 5.7708 2.4891 1.1400 C 0 0 0 0 0 0 5.6470 1.0863 1.1759 C 0 0 0 0 0 0 3.5452 -3.0029 -0.5407 C 0 0 0 0 0 0 3.7806 -3.9233 0.5080 C 0 0 0 0 0 0 3.3755 -5.2673 0.3905 C 0 0 0 0 0 0 2.7246 -5.7098 -0.7753 C 0 0 0 0 0 0 2.4781 -4.8047 -1.8235 C 0 0 0 0 0 0 2.8848 -3.4612 -1.7062 C 0 0 0 0 0 0 8.1359 2.1749 -5.0118 H 0 0 0 0 0 0 8.4961 0.9398 -6.1979 H 0 0 0 0 0 0 6.8624 1.0926 -5.5802 H 0 0 0 0 0 0 9.3353 0.2174 -3.9530 H 0 0 0 0 0 0 8.1372 -0.8746 -4.5637 H 0 0 0 0 0 0 7.4745 2.4341 -2.8176 H 0 0 0 0 0 0 6.9669 1.6138 -1.3709 H 0 0 0 0 0 0 9.3192 0.8091 -0.9490 H 0 0 0 0 0 0 9.8696 1.7509 -2.3402 H 0 0 0 0 0 0 9.1681 2.5576 -0.9539 H 0 0 0 0 0 0 5.8584 -0.6151 -4.0228 H 0 0 0 0 0 0 5.4017 0.8390 -3.1404 H 0 0 0 0 0 0 3.6451 -0.5031 -2.0549 H 0 0 0 0 0 0 5.2540 -1.4783 1.1723 H 0 0 0 0 0 0 3.5696 -1.2982 1.5910 H 0 0 0 0 0 0 2.4074 0.8035 0.1178 H 0 0 0 0 0 0 2.6298 3.2809 0.0479 H 0 0 0 0 0 0 4.7715 4.3587 0.7095 H 0 0 0 0 0 0 6.6919 2.9607 1.4526 H 0 0 0 0 0 0 6.4803 0.4837 1.5095 H 0 0 0 0 0 0 4.2817 -3.6211 1.4148 H 0 0 0 0 0 0 3.5638 -5.9605 1.1980 H 0 0 0 0 0 0 2.4110 -6.7409 -0.8628 H 0 0 0 0 0 0 1.9706 -5.1416 -2.7160 H 0 0 0 0 0 0 2.6690 -2.7867 -2.5200 H 0 0 0 0 0 0 7.4662 0.3017 -2.9480 N 0 3 0 0 0 0 7.7479 -0.4460 -2.3122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 48 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01820528 > 14.4375 > 6.89004e-05 > 1 > ZINC01820528-325 $$$$ ZINC01820547 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.5888 5.4183 1.6588 C 0 0 0 0 0 0 -9.4887 5.7545 4.0881 C 0 0 0 0 0 0 -7.6461 4.5697 2.9587 C 0 0 0 0 0 0 -6.5634 4.6787 1.8697 C 0 0 0 0 0 0 -5.4212 3.6770 2.0852 C 0 0 0 0 0 0 -4.4663 3.8557 1.0588 O 0 0 0 0 0 0 -3.3196 3.1416 1.0962 C 0 0 0 0 0 0 -3.0856 2.3148 1.9782 O 0 0 0 0 0 0 -2.4918 3.4660 0.0151 N 0 0 0 0 0 0 -1.1417 3.0273 -0.0079 C 0 0 0 0 0 0 -0.8768 1.6464 -0.1556 C 0 0 0 0 0 0 0.4453 1.1663 -0.1428 C 0 0 0 0 0 0 1.5134 2.0654 0.0210 C 0 0 0 0 0 0 1.2559 3.4411 0.1696 C 0 0 0 0 0 0 -0.0659 3.9367 0.1592 C 0 0 0 0 0 0 -0.2497 5.3907 0.2824 C 0 0 0 0 0 0 -1.2214 6.1341 -0.2756 C 0 0 0 0 0 0 -2.3117 5.6547 -1.1371 C 0 0 0 0 0 0 -2.8767 4.3592 -1.0241 C 0 0 0 0 0 0 -3.8757 3.9461 -1.9354 C 0 0 0 0 0 0 -4.3210 4.8133 -2.9496 C 0 0 0 0 0 0 -3.7701 6.1023 -3.0575 C 0 0 0 0 0 0 -2.7703 6.5160 -2.1572 C 0 0 0 0 0 0 -10.1084 4.4594 1.7037 H 0 0 0 0 0 0 -10.3441 6.2045 1.6068 H 0 0 0 0 0 0 -9.0306 5.4565 0.7230 H 0 0 0 0 0 0 -8.8409 5.9898 4.9345 H 0 0 0 0 0 0 -10.2159 6.5641 4.0044 H 0 0 0 0 0 0 -10.0320 4.8375 4.3243 H 0 0 0 0 0 0 -8.0953 3.5743 2.9498 H 0 0 0 0 0 0 -7.1567 4.6735 3.9295 H 0 0 0 0 0 0 -6.1442 5.6861 1.8557 H 0 0 0 0 0 0 -6.9861 4.5023 0.8802 H 0 0 0 0 0 0 -5.7953 2.6522 2.0637 H 0 0 0 0 0 0 -4.9519 3.8374 3.0575 H 0 0 0 0 0 0 -1.6914 0.9466 -0.2711 H 0 0 0 0 0 0 0.6389 0.1092 -0.2549 H 0 0 0 0 0 0 2.5308 1.7012 0.0299 H 0 0 0 0 0 0 2.0876 4.1210 0.2841 H 0 0 0 0 0 0 0.4780 5.8987 0.8986 H 0 0 0 0 0 0 -1.2142 7.1957 -0.0767 H 0 0 0 0 0 0 -4.2989 2.9552 -1.8600 H 0 0 0 0 0 0 -5.0758 4.4863 -3.6502 H 0 0 0 0 0 0 -4.0988 6.7684 -3.8428 H 0 0 0 0 0 0 -2.3362 7.4993 -2.2683 H 0 0 0 0 0 0 -8.7047 5.6097 2.8367 N 0 3 0 0 0 0 -8.2305 6.4944 2.7047 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 46 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01820547 > 64.4964 > 9.52811e-05 > 1 > ZINC01820547-326 $$$$ ZINC01823524 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.7578 -1.9642 -1.7405 C 0 0 0 0 0 0 0.8251 -0.4728 -1.3470 C 0 0 1 0 0 0 0.3390 0.1060 -2.1357 H 0 0 0 0 0 0 0.0220 -0.2710 -0.0421 C 0 0 0 0 0 0 0.0374 1.1866 0.4263 C 0 0 0 0 0 0 1.4834 1.6610 0.5769 C 0 0 0 0 0 0 2.2608 1.4590 -0.7324 C 0 0 0 0 0 0 3.0853 -0.1657 -2.3944 C 0 0 0 0 0 0 4.5590 0.0476 -2.0771 C 0 0 0 0 0 0 5.2248 1.2284 -2.4796 C 0 0 0 0 0 0 6.5928 1.3990 -2.1941 C 0 0 0 0 0 0 7.2951 0.3985 -1.4968 C 0 0 0 0 0 0 6.6332 -0.7754 -1.0758 C 0 0 0 0 0 0 5.2625 -0.9519 -1.3672 C 0 0 0 0 0 0 4.5821 -2.0780 -0.9638 O 0 0 0 0 0 0 5.2489 -3.0384 -0.2417 C 0 0 0 0 0 0 6.5467 -2.9831 0.1274 C 0 0 0 0 0 0 7.3596 -1.8305 -0.3238 C 0 0 0 0 0 0 8.5677 -1.7451 -0.1047 O 0 0 0 0 0 0 7.1354 -4.0967 0.8895 C 0 0 0 0 0 0 7.2043 -5.3785 0.3015 C 0 0 0 0 0 0 7.7755 -6.4496 1.0123 C 0 0 0 0 0 0 8.2740 -6.2409 2.3109 C 0 0 0 0 0 0 8.2001 -4.9647 2.9022 C 0 0 0 0 0 0 7.6279 -3.8756 2.1979 C 0 0 0 0 0 0 7.4959 -2.6096 2.7306 O 0 0 0 0 0 0 8.2415 -2.2996 3.8995 C 0 0 0 0 0 0 4.5371 2.2164 -3.1218 O 0 0 0 0 0 0 -0.2686 -2.3317 -1.6876 H 0 0 0 0 0 0 1.0785 -2.1468 -2.7661 H 0 0 0 0 0 0 1.3557 -2.5906 -1.0767 H 0 0 0 0 0 0 0.4186 -0.9108 0.7487 H 0 0 0 0 0 0 -1.0139 -0.5844 -0.1875 H 0 0 0 0 0 0 -0.4939 1.8177 -0.2887 H 0 0 0 0 0 0 -0.4931 1.2845 1.3754 H 0 0 0 0 0 0 1.4985 2.7155 0.8591 H 0 0 0 0 0 0 1.9704 1.1232 1.3924 H 0 0 0 0 0 0 3.2866 1.7885 -0.5649 H 0 0 0 0 0 0 1.8544 2.1068 -1.5118 H 0 0 0 0 0 0 3.0120 -1.1817 -2.7771 H 0 0 0 0 0 0 2.7530 0.4775 -3.2105 H 0 0 0 0 0 0 7.1189 2.2943 -2.4958 H 0 0 0 0 0 0 8.3461 0.5360 -1.2778 H 0 0 0 0 0 0 4.6013 -3.8621 0.0231 H 0 0 0 0 0 0 6.8346 -5.5438 -0.7000 H 0 0 0 0 0 0 7.8376 -7.4300 0.5612 H 0 0 0 0 0 0 8.7148 -7.0626 2.8575 H 0 0 0 0 0 0 8.5850 -4.8499 3.9039 H 0 0 0 0 0 0 7.8652 -2.8423 4.7674 H 0 0 0 0 0 0 9.3024 -2.5184 3.7679 H 0 0 0 0 0 0 8.1501 -1.2348 4.1129 H 0 0 0 0 0 0 5.0949 2.9064 -3.4620 H 0 0 0 0 0 0 2.2269 0.0384 -1.1942 N 0 3 2 0 0 0 2.6576 -0.5116 -0.4641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 53 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01823524 > 2_S_53_4_1_3 > 53_R_2_8_7_54 > 46.1587 > 8.0946e-05 > 1 > 2_S_53_4_1_3 > 53_R_2_8_7_54 > 2_S_53_4_1_3 > 53_R_2_8_7_54 > ZINC01823524-327 $$$$ ZINC01829849 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.2245 2.6636 -1.9441 C 0 0 0 0 0 0 -1.6380 3.5196 -0.8624 C 0 0 0 0 0 0 -2.2340 4.3866 0.0327 C 0 0 0 0 0 0 -1.1604 4.9465 0.8343 C 0 0 0 0 0 0 -1.0589 5.8882 1.8949 C 0 0 0 0 0 0 0.1830 6.2136 2.4767 C 0 0 0 0 0 0 1.3663 5.6106 2.0157 C 0 0 0 0 0 0 1.3059 4.6806 0.9648 C 0 0 0 0 0 0 0.0650 4.3626 0.3900 C 0 0 0 0 0 0 -0.2742 3.5105 -0.6334 N 0 0 0 0 0 0 0.3809 2.9513 -1.1641 H 0 0 0 0 0 0 -3.6735 4.6306 0.0717 C 0 0 0 0 0 0 -4.5049 4.2005 -0.7315 O 0 0 0 0 0 0 -4.2041 5.4831 1.2259 C 0 0 0 0 0 0 -6.3647 6.7205 1.3176 C 0 0 0 0 0 0 -7.8278 6.6017 0.8695 C 0 0 0 0 0 0 -8.5253 5.4049 1.4921 C 0 0 0 0 0 0 -9.9327 5.3428 1.4868 C 0 0 0 0 0 0 -10.6104 4.2233 2.0288 C 0 0 0 0 0 0 -9.8634 3.1561 2.5766 C 0 0 0 0 0 0 -8.4483 3.2222 2.5782 C 0 0 0 0 0 0 -7.7762 4.3383 2.0406 C 0 0 0 0 0 0 -6.2546 4.3815 2.0855 C 0 0 0 0 0 0 -10.5785 2.0941 3.0882 O 0 0 0 0 0 0 -9.8754 0.9914 3.6401 C 0 0 0 0 0 0 -11.9834 4.1007 2.0554 O 0 0 0 0 0 0 -12.7763 5.1491 1.5191 C 0 0 0 0 0 0 -2.7214 3.2740 -2.6992 H 0 0 0 0 0 0 -1.4598 2.0741 -2.4514 H 0 0 0 0 0 0 -2.9594 1.9672 -1.5388 H 0 0 0 0 0 0 -1.9220 6.3933 2.2896 H 0 0 0 0 0 0 0.2381 6.9341 3.2824 H 0 0 0 0 0 0 2.3184 5.8638 2.4637 H 0 0 0 0 0 0 2.2133 4.2185 0.6037 H 0 0 0 0 0 0 -3.8173 5.1249 2.1806 H 0 0 0 0 0 0 -3.8575 6.5059 1.0754 H 0 0 0 0 0 0 -6.3134 7.0505 2.3573 H 0 0 0 0 0 0 -5.8693 7.4844 0.7157 H 0 0 0 0 0 0 -7.8862 6.5014 -0.2159 H 0 0 0 0 0 0 -8.3698 7.5146 1.1244 H 0 0 0 0 0 0 -10.4849 6.1642 1.0554 H 0 0 0 0 0 0 -7.8645 2.4174 2.9984 H 0 0 0 0 0 0 -5.8622 3.3983 1.8178 H 0 0 0 0 0 0 -5.9525 4.5798 3.1157 H 0 0 0 0 0 0 -9.2384 0.5110 2.8964 H 0 0 0 0 0 0 -9.2725 1.2913 4.4980 H 0 0 0 0 0 0 -10.5929 0.2477 3.9872 H 0 0 0 0 0 0 -13.8300 4.8909 1.6253 H 0 0 0 0 0 0 -12.6126 6.0866 2.0520 H 0 0 0 0 0 0 -12.5795 5.2950 0.4563 H 0 0 0 0 0 0 -5.6860 5.4108 1.1797 N 0 3 2 0 0 0 -5.8608 5.0693 0.2361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01829849 > 51_R_14_23_15_52 > 29.5773 > 0.000133656 > 1 > 51_R_14_23_15_52 > 51_R_14_23_15_52 > ZINC01829849-328 $$$$ ZINC01831120 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.6419 2.6876 3.7873 C 0 0 0 0 0 0 6.5630 2.1494 2.7013 C 0 0 0 0 0 0 7.7422 2.6728 2.5688 N 0 0 0 0 0 0 8.5683 2.2040 1.5394 C 0 0 0 0 0 0 9.8598 2.7496 1.3923 C 0 0 0 0 0 0 10.7110 2.3010 0.3616 C 0 0 0 0 0 0 12.0028 2.8482 0.2171 C 0 0 0 0 0 0 12.8500 2.3965 -0.8135 C 0 0 0 0 0 0 12.4093 1.3970 -1.7024 C 0 0 0 0 0 0 11.1201 0.8469 -1.5631 C 0 0 0 0 0 0 10.2677 1.2958 -0.5333 C 0 0 0 0 0 0 8.9771 0.7487 -0.3891 C 0 0 0 0 0 0 8.1294 1.2017 0.6443 C 0 0 0 0 0 0 6.7509 0.6390 0.8258 C 0 0 0 0 0 0 6.3063 -0.2085 0.0442 O 0 0 0 0 0 0 6.0312 1.1176 1.8774 N 0 0 0 0 0 0 4.7098 0.5058 2.1576 C 0 0 0 0 0 0 3.6064 1.0309 1.2101 C 0 0 0 0 0 0 2.3045 0.2193 1.3116 C 0 0 0 0 0 0 0.0855 -0.1686 0.2163 C 0 0 0 0 0 0 -0.8528 0.1500 1.4034 C 0 0 0 0 0 0 -2.1653 -0.6460 1.3127 C 0 0 0 0 0 0 -2.8778 -0.4033 -0.0262 C 0 0 0 0 0 0 -1.9518 -0.7162 -1.2109 C 0 0 0 0 0 0 -0.6420 0.0833 -1.1208 C 0 0 0 0 0 0 5.5823 1.9878 4.6212 H 0 0 0 0 0 0 6.0355 3.6266 4.1797 H 0 0 0 0 0 0 4.6438 2.8976 3.4060 H 0 0 0 0 0 0 10.1991 3.5162 2.0745 H 0 0 0 0 0 0 12.3508 3.6145 0.8946 H 0 0 0 0 0 0 13.8397 2.8167 -0.9214 H 0 0 0 0 0 0 13.0617 1.0513 -2.4914 H 0 0 0 0 0 0 10.7924 0.0798 -2.2495 H 0 0 0 0 0 0 8.6372 -0.0200 -1.0687 H 0 0 0 0 0 0 4.4009 0.6008 3.1977 H 0 0 0 0 0 0 4.8060 -0.5755 2.0313 H 0 0 0 0 0 0 3.9667 0.9880 0.1807 H 0 0 0 0 0 0 3.4149 2.0844 1.4204 H 0 0 0 0 0 0 1.8741 0.3408 2.3065 H 0 0 0 0 0 0 2.5275 -0.8426 1.1884 H 0 0 0 0 0 0 0.3528 -1.2272 0.2533 H 0 0 0 0 0 0 -0.3771 -0.0832 2.3564 H 0 0 0 0 0 0 -1.0879 1.2157 1.4271 H 0 0 0 0 0 0 -2.8272 -0.3717 2.1361 H 0 0 0 0 0 0 -1.9633 -1.7122 1.4301 H 0 0 0 0 0 0 -3.2182 0.6321 -0.0839 H 0 0 0 0 0 0 -3.7772 -1.0193 -0.0853 H 0 0 0 0 0 0 -2.4643 -0.4912 -2.1480 H 0 0 0 0 0 0 -1.7359 -1.7859 -1.2341 H 0 0 0 0 0 0 -0.8701 1.1446 -1.2372 H 0 0 0 0 0 0 -0.0041 -0.1900 -1.9633 H 0 0 0 0 0 0 1.3330 0.6289 0.2707 N 0 3 0 0 0 0 1.7934 0.5237 -0.6237 H 0 0 0 0 0 0 1.0932 1.6034 0.3880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 52 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC01831120 > 51.1653 > 6.8697e-05 > 1 > ZINC01831120-329 $$$$ ZINC01831625 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.4298 -2.2493 -8.2715 C 0 0 0 0 0 0 6.2265 -0.7645 -7.9463 C 0 0 0 0 0 0 5.8269 -0.5264 -6.4862 C 0 0 0 0 0 0 5.6645 0.8707 -6.2905 O 0 0 0 0 0 0 5.2851 1.3213 -5.0459 C 0 0 0 0 0 0 5.0998 2.7085 -4.9016 C 0 0 0 0 0 0 4.7108 3.2610 -3.6668 C 0 0 0 0 0 0 4.5014 2.4352 -2.5390 C 0 0 0 0 0 0 4.6859 1.0389 -2.6837 C 0 0 0 0 0 0 5.0728 0.4876 -3.9218 C 0 0 0 0 0 0 4.0900 3.0719 -1.2520 C 0 0 0 0 0 0 3.8780 4.2799 -1.1439 O 0 0 0 0 0 0 3.9570 2.1961 0.0158 C 0 0 1 0 0 0 4.8135 1.5222 0.0149 H 0 0 0 0 0 0 4.0228 3.0590 1.3018 C 0 0 0 0 0 0 4.9518 1.3529 2.8885 C 0 0 0 0 0 0 4.8057 1.1087 4.3876 C 0 0 0 0 0 0 4.3038 2.4528 4.9090 C 0 0 0 0 0 0 3.4962 3.0484 3.7467 C 0 0 0 0 0 0 2.6805 1.3572 0.0227 C 0 0 0 0 0 0 1.4102 1.9668 -0.1035 C 0 0 0 0 0 0 0.2405 1.1864 -0.0447 C 0 0 0 0 0 0 0.3294 -0.2051 0.1436 C 0 0 0 0 0 0 1.5894 -0.8186 0.2693 C 0 0 0 0 0 0 2.7615 -0.0414 0.2108 C 0 0 0 0 0 0 5.5166 -2.8202 -8.1007 H 0 0 0 0 0 0 6.7123 -2.3822 -9.3163 H 0 0 0 0 0 0 7.2189 -2.6844 -7.6576 H 0 0 0 0 0 0 5.4598 -0.3514 -8.6029 H 0 0 0 0 0 0 7.1440 -0.2166 -8.1643 H 0 0 0 0 0 0 6.6022 -0.9133 -5.8229 H 0 0 0 0 0 0 4.8945 -1.0498 -6.2680 H 0 0 0 0 0 0 5.2560 3.3549 -5.7538 H 0 0 0 0 0 0 4.5745 4.3319 -3.5977 H 0 0 0 0 0 0 4.5288 0.3571 -1.8647 H 0 0 0 0 0 0 5.1981 -0.5826 -3.9883 H 0 0 0 0 0 0 4.9610 3.6156 1.3495 H 0 0 0 0 0 0 3.2270 3.8068 1.2697 H 0 0 0 0 0 0 4.9316 0.4249 2.3152 H 0 0 0 0 0 0 5.9066 1.8460 2.6937 H 0 0 0 0 0 0 5.7376 0.7923 4.8601 H 0 0 0 0 0 0 4.0608 0.3325 4.5740 H 0 0 0 0 0 0 5.1536 3.0990 5.1379 H 0 0 0 0 0 0 3.7170 2.3547 5.8243 H 0 0 0 0 0 0 3.7334 4.1078 3.6267 H 0 0 0 0 0 0 2.4236 2.9754 3.9362 H 0 0 0 0 0 0 1.3139 3.0336 -0.2599 H 0 0 0 0 0 0 -0.7297 1.6520 -0.1561 H 0 0 0 0 0 0 -0.5707 -0.8043 0.1770 H 0 0 0 0 0 0 1.6513 -1.8909 0.3981 H 0 0 0 0 0 0 3.7168 -0.5402 0.2976 H 0 0 0 0 0 0 3.8313 2.2544 2.5373 N 0 3 0 0 0 0 3.0246 1.6638 2.3646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01831625 > 13_R_11_15_20_14 > 77.5658 > 7.11943e-05 > 1 > 13_R_11_15_20_14 > 13_R_11_15_20_14 > ZINC01831625-330 $$$$ ZINC01834686 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.9881 7.2487 -7.0714 C 0 0 0 0 0 0 -6.2940 6.5052 -5.7656 C 0 0 0 0 0 0 -5.0474 5.8718 -5.1383 C 0 0 0 0 0 0 -5.4359 5.2125 -3.9417 O 0 0 0 0 0 0 -4.4725 4.5473 -3.2169 C 0 0 0 0 0 0 -4.9024 3.8695 -2.0614 C 0 0 0 0 0 0 -3.9922 3.1601 -1.2563 C 0 0 0 0 0 0 -2.6173 3.1161 -1.5913 C 0 0 0 0 0 0 -2.1843 3.7992 -2.7537 C 0 0 0 0 0 0 -3.0995 4.5052 -3.5579 C 0 0 0 0 0 0 -1.6887 2.3997 -0.7679 N 0 0 0 0 0 0 -0.6975 1.6137 -1.2230 C 0 0 0 0 0 0 -0.4112 1.3729 -2.3896 O 0 0 0 0 0 0 0.1201 1.0343 -0.0743 C 0 0 0 0 0 0 -0.6212 1.5334 1.1733 C 0 0 2 0 0 0 -1.0982 0.6990 1.6912 H 0 0 0 0 0 0 -1.6829 2.4380 0.5725 C 0 0 0 0 0 0 -2.2961 3.2092 1.3064 O 0 0 0 0 0 0 -0.2065 2.2793 3.5178 C 0 0 0 0 0 0 0.5877 3.2930 4.3130 C 0 0 0 0 0 0 1.8109 2.9274 4.9182 C 0 0 0 0 0 0 2.5531 3.8831 5.6407 C 0 0 0 0 0 0 2.0796 5.2026 5.7634 C 0 0 0 0 0 0 0.8596 5.5680 5.1651 C 0 0 0 0 0 0 0.1124 4.6174 4.4415 C 0 0 0 0 0 0 2.7966 6.1172 6.4528 F 0 0 0 0 0 0 -5.2753 8.0576 -6.9085 H 0 0 0 0 0 0 -5.5684 6.5762 -7.8202 H 0 0 0 0 0 0 -6.8948 7.6859 -7.4907 H 0 0 0 0 0 0 -7.0368 5.7295 -5.9557 H 0 0 0 0 0 0 -6.7468 7.1954 -5.0528 H 0 0 0 0 0 0 -4.3093 6.6455 -4.9209 H 0 0 0 0 0 0 -4.6037 5.1596 -5.8360 H 0 0 0 0 0 0 -5.9494 3.8953 -1.7948 H 0 0 0 0 0 0 -4.3752 2.6537 -0.3823 H 0 0 0 0 0 0 -1.1462 3.7905 -3.0543 H 0 0 0 0 0 0 -2.7227 5.0065 -4.4365 H 0 0 0 0 0 0 0.1213 -0.0548 -0.1441 H 0 0 0 0 0 0 1.1495 1.3870 -0.1467 H 0 0 0 0 0 0 -1.2727 2.4810 3.6408 H 0 0 0 0 0 0 -0.0252 1.2746 3.9045 H 0 0 0 0 0 0 2.1931 1.9179 4.8526 H 0 0 0 0 0 0 3.4876 3.6119 6.1125 H 0 0 0 0 0 0 0.5005 6.5824 5.2730 H 0 0 0 0 0 0 -0.8289 4.9220 4.0028 H 0 0 0 0 0 0 0.1910 2.3655 2.0973 N 0 3 0 0 0 0 0.0540 3.3348 1.8329 H 0 0 0 0 0 0 1.1725 2.1399 2.0342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 46 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC01834686 > 15_R_46_17_14_16 > 19.4537 > 4.97904e-05 > 1 > 15_R_46_17_14_16 > 15_R_46_17_14_16 > ZINC01834686-331 $$$$ ZINC01834687 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.7820 -0.8157 -0.9144 C 0 0 0 0 0 0 0.0028 -0.1139 0.2005 C 0 0 0 0 0 0 -0.8664 0.2207 1.4175 C 0 0 0 0 0 0 -0.0501 0.8638 2.3854 O 0 0 0 0 0 0 -0.6233 1.2516 3.5758 C 0 0 0 0 0 0 -1.9872 1.0664 3.9063 C 0 0 0 0 0 0 -2.4864 1.4970 5.1508 C 0 0 0 0 0 0 -1.6360 2.1244 6.0932 C 0 0 0 0 0 0 -0.2731 2.3053 5.7587 C 0 0 0 0 0 0 0.2211 1.8724 4.5145 C 0 0 0 0 0 0 -2.1366 2.5705 7.3581 N 0 0 0 0 0 0 -1.5411 2.3370 8.5399 C 0 0 0 0 0 0 -0.5242 1.6856 8.7455 O 0 0 0 0 0 0 -2.3316 2.9518 9.6886 C 0 0 0 0 0 0 -3.4707 3.6918 8.9747 C 0 0 1 0 0 0 -3.3430 4.7713 9.0768 H 0 0 0 0 0 0 -3.2576 3.2875 7.5255 C 0 0 0 0 0 0 -4.1501 3.4996 6.7083 O 0 0 0 0 0 0 -5.8694 4.3152 9.2584 C 0 0 0 0 0 0 -7.2289 3.6998 9.5112 C 0 0 0 0 0 0 -7.9599 3.1401 8.4395 C 0 0 0 0 0 0 -9.2173 2.5495 8.6756 C 0 0 0 0 0 0 -9.7501 2.5160 9.9775 C 0 0 0 0 0 0 -9.0261 3.0767 11.0459 C 0 0 0 0 0 0 -7.7680 3.6689 10.8168 C 0 0 0 0 0 0 -10.9539 1.9447 10.2020 F 0 0 0 0 0 0 -1.5989 -0.1908 -1.2767 H 0 0 0 0 0 0 -0.1347 -1.0389 -1.7630 H 0 0 0 0 0 0 -1.2073 -1.7574 -0.5661 H 0 0 0 0 0 0 0.8338 -0.7476 0.5131 H 0 0 0 0 0 0 0.4466 0.8027 -0.1900 H 0 0 0 0 0 0 -1.6854 0.8766 1.1178 H 0 0 0 0 0 0 -1.2925 -0.6951 1.8305 H 0 0 0 0 0 0 -2.6717 0.5945 3.2180 H 0 0 0 0 0 0 -3.5328 1.3340 5.3615 H 0 0 0 0 0 0 0.4160 2.7725 6.4481 H 0 0 0 0 0 0 1.2649 2.0144 4.2731 H 0 0 0 0 0 0 -1.6872 3.6306 10.2499 H 0 0 0 0 0 0 -2.6706 2.1617 10.3596 H 0 0 0 0 0 0 -5.6765 5.1083 9.9834 H 0 0 0 0 0 0 -5.8626 4.7788 8.2695 H 0 0 0 0 0 0 -7.5800 3.1645 7.4265 H 0 0 0 0 0 0 -9.7862 2.1238 7.8603 H 0 0 0 0 0 0 -9.4500 3.0530 12.0405 H 0 0 0 0 0 0 -7.2411 4.1040 11.6550 H 0 0 0 0 0 0 -4.8388 3.2611 9.3595 N 0 3 0 0 0 0 -4.8600 2.8952 10.2998 H 0 0 0 0 0 0 -5.1235 2.5341 8.7132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 46 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC01834687 > 15_S_46_17_14_16 > 20.1222 > 8.39575e-05 > 1 > 15_S_46_17_14_16 > 15_S_46_17_14_16 > ZINC01834687-332 $$$$ ZINC01836372 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.5089 7.3411 -6.7822 C 0 0 0 0 0 0 -1.7799 6.7439 -6.8710 C 0 0 0 0 0 0 -1.9767 5.4301 -6.4044 C 0 0 0 0 0 0 -0.9026 4.7037 -5.8444 C 0 0 0 0 0 0 0.3723 5.3094 -5.7598 C 0 0 0 0 0 0 0.5668 6.6233 -6.2273 C 0 0 0 0 0 0 -1.1321 3.2886 -5.3375 C 0 0 1 0 0 0 -2.1698 3.0200 -5.5473 H 0 0 0 0 0 0 -0.2401 2.2106 -5.9505 C 0 0 0 0 0 0 -0.2802 1.0699 -4.9208 C 0 0 0 0 0 0 -0.8909 3.1110 -3.8396 C 0 0 0 0 0 0 -0.0649 1.2102 -2.4361 C 0 0 0 0 0 0 -0.7850 1.6151 -1.1370 C 0 0 0 0 0 0 -0.0649 1.1114 0.1237 C 0 0 0 0 0 0 -0.7995 1.5245 1.4080 C 0 0 0 0 0 0 -0.0974 1.0347 2.6907 C 0 0 0 0 0 0 -0.8259 1.4405 3.9821 C 0 0 0 0 0 0 -1.8680 2.0923 3.9043 O 0 0 0 0 0 0 -0.2227 1.0164 5.2784 C 0 0 0 0 0 0 0.9768 0.2650 5.3420 C 0 0 0 0 0 0 1.5152 -0.1168 6.5871 C 0 0 0 0 0 0 0.8635 0.2464 7.7801 C 0 0 0 0 0 0 -0.3282 0.9924 7.7289 C 0 0 0 0 0 0 -0.8674 1.3747 6.4851 C 0 0 0 0 0 0 -0.3588 8.3493 -7.1429 H 0 0 0 0 0 0 -2.6038 7.2965 -7.3008 H 0 0 0 0 0 0 -2.9619 4.9931 -6.4867 H 0 0 0 0 0 0 1.2170 4.7817 -5.3425 H 0 0 0 0 0 0 1.5425 7.0848 -6.1647 H 0 0 0 0 0 0 0.7864 2.5674 -6.0471 H 0 0 0 0 0 0 -0.5697 1.9073 -6.9458 H 0 0 0 0 0 0 0.7133 0.6320 -4.8033 H 0 0 0 0 0 0 -0.9482 0.2724 -5.2508 H 0 0 0 0 0 0 -1.6821 3.5627 -3.2388 H 0 0 0 0 0 0 0.0528 3.5775 -3.5500 H 0 0 0 0 0 0 0.9497 1.6140 -2.4496 H 0 0 0 0 0 0 0.0344 0.1230 -2.4578 H 0 0 0 0 0 0 -1.8042 1.2245 -1.1404 H 0 0 0 0 0 0 -0.8708 2.7012 -1.0749 H 0 0 0 0 0 0 0.0221 0.0238 0.0932 H 0 0 0 0 0 0 0.9538 1.5026 0.1501 H 0 0 0 0 0 0 -0.8907 2.6118 1.4444 H 0 0 0 0 0 0 -1.8192 1.1349 1.3881 H 0 0 0 0 0 0 -0.0165 -0.0521 2.6755 H 0 0 0 0 0 0 0.9152 1.4355 2.7333 H 0 0 0 0 0 0 1.5044 -0.0318 4.4484 H 0 0 0 0 0 0 2.4305 -0.6900 6.6298 H 0 0 0 0 0 0 1.2768 -0.0467 8.7349 H 0 0 0 0 0 0 -0.8300 1.2723 8.6444 H 0 0 0 0 0 0 -1.7843 1.9481 6.4633 H 0 0 0 0 0 0 -0.8010 1.6447 -3.6508 N 0 3 2 0 0 0 -1.7510 1.3086 -3.5634 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 51 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01836372 > 7_R_11_4_9_8 > 51_R_11_10_12_52 > 73.2384 > 6.32354e-05 > 1 > 7_R_11_4_9_8 > 51_R_11_10_12_52 > 7_R_11_4_9_8 > 51_R_11_10_12_52 > ZINC01836372-333 $$$$ ZINC01836373 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.3360 -4.8019 0.0830 C 0 0 0 0 0 0 -4.7129 -3.6948 -0.6994 C 0 0 0 0 0 0 -3.7855 -2.6687 -0.9638 C 0 0 0 0 0 0 -2.4733 -2.7429 -0.4465 C 0 0 0 0 0 0 -2.1009 -3.8588 0.3378 C 0 0 0 0 0 0 -3.0300 -4.8837 0.6007 C 0 0 0 0 0 0 -1.4849 -1.6240 -0.7331 C 0 0 2 0 0 0 -1.9621 -0.9268 -1.4255 H 0 0 0 0 0 0 -0.1560 -2.0436 -1.3526 C 0 0 0 0 0 0 0.7059 -0.7983 -1.1254 C 0 0 0 0 0 0 -1.0534 -0.8344 0.5055 C 0 0 0 0 0 0 0.1820 1.3005 0.1408 C 0 0 0 0 0 0 1.5804 1.9334 0.0186 C 0 0 0 0 0 0 1.5442 3.4690 0.0676 C 0 0 0 0 0 0 2.9478 4.0805 -0.0587 C 0 0 0 0 0 0 2.9427 5.6218 -0.0116 C 0 0 0 0 0 0 4.3425 6.2440 -0.1398 C 0 0 0 0 0 0 5.3192 5.5043 -0.2666 O 0 0 0 0 0 0 4.4438 7.7315 -0.1036 C 0 0 0 0 0 0 3.3048 8.5615 0.0421 C 0 0 0 0 0 0 3.4422 9.9637 0.0719 C 0 0 0 0 0 0 4.7153 10.5518 -0.0433 C 0 0 0 0 0 0 5.8532 9.7373 -0.1885 C 0 0 0 0 0 0 5.7174 8.3357 -0.2184 C 0 0 0 0 0 0 -5.0484 -5.5904 0.2830 H 0 0 0 0 0 0 -5.7159 -3.6363 -1.0990 H 0 0 0 0 0 0 -4.0985 -1.8305 -1.5701 H 0 0 0 0 0 0 -1.1052 -3.9505 0.7455 H 0 0 0 0 0 0 -2.7437 -5.7383 1.1979 H 0 0 0 0 0 0 0.2759 -2.8943 -0.8235 H 0 0 0 0 0 0 -0.2467 -2.3203 -2.4045 H 0 0 0 0 0 0 0.5553 -0.1087 -1.9588 H 0 0 0 0 0 0 1.7706 -1.0351 -1.0880 H 0 0 0 0 0 0 -0.8607 -1.5109 1.3399 H 0 0 0 0 0 0 -1.8282 -0.1379 0.8317 H 0 0 0 0 0 0 -0.4673 1.6491 -0.6650 H 0 0 0 0 0 0 -0.2727 1.6410 1.0734 H 0 0 0 0 0 0 2.2227 1.5706 0.8231 H 0 0 0 0 0 0 2.0550 1.6280 -0.9153 H 0 0 0 0 0 0 0.9118 3.8511 -0.7357 H 0 0 0 0 0 0 1.0902 3.8007 1.0031 H 0 0 0 0 0 0 3.5861 3.7012 0.7418 H 0 0 0 0 0 0 3.4070 3.7534 -0.9936 H 0 0 0 0 0 0 2.3233 6.0139 -0.8182 H 0 0 0 0 0 0 2.5064 5.9611 0.9277 H 0 0 0 0 0 0 2.3126 8.1468 0.1333 H 0 0 0 0 0 0 2.5700 10.5922 0.1833 H 0 0 0 0 0 0 4.8201 11.6273 -0.0205 H 0 0 0 0 0 0 6.8319 10.1874 -0.2771 H 0 0 0 0 0 0 6.6024 7.7238 -0.3306 H 0 0 0 0 0 0 0.2328 -0.1844 0.1459 N 0 3 2 0 0 0 0.8861 -0.4523 0.8703 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 51 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01836373 > 7_S_11_4_9_8 > 51_R_11_10_12_52 > 73.9508 > 8.31096e-05 > 1 > 7_S_11_4_9_8 > 51_R_11_10_12_52 > 7_S_11_4_9_8 > 51_R_11_10_12_52 > ZINC01836373-334 $$$$ ZINC01836714 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.9357 8.1834 -2.3085 C 0 0 0 0 0 0 -5.7604 7.2041 -2.1309 C 0 0 0 0 0 0 -3.9972 8.9677 -1.7801 C 0 0 0 0 0 0 -3.3430 8.7938 -3.1602 C 0 0 0 0 0 0 -4.9653 7.7545 0.1767 C 0 0 0 0 0 0 -4.6687 6.3998 0.8466 C 0 0 0 0 0 0 -3.3717 6.0631 0.4064 O 0 0 0 0 0 0 -2.6358 5.1456 1.0455 C 0 0 0 0 0 0 -3.0109 4.5316 2.0403 O 0 0 0 0 0 0 -1.2870 5.0761 0.4424 C 0 0 0 0 0 0 -0.1613 5.1109 1.2997 C 0 0 0 0 0 0 1.1429 5.2658 0.7777 C 0 0 0 0 0 0 1.3410 5.4085 -0.6109 C 0 0 0 0 0 0 0.2239 5.3274 -1.4598 C 0 0 0 0 0 0 -1.0676 5.1062 -0.9602 C 0 0 0 0 0 0 -1.9650 4.9746 -2.1175 C 0 0 0 0 0 0 -3.3162 4.5798 -2.2199 C 0 0 0 0 0 0 -3.9163 4.5139 -3.4965 C 0 0 0 0 0 0 -3.1736 4.8301 -4.6564 C 0 0 0 0 0 0 -1.8103 5.1782 -4.5560 C 0 0 0 0 0 0 -1.2229 5.2250 -3.2787 C 0 0 0 0 0 0 0.2404 5.4772 -2.9697 C 0 0 1 0 0 0 0.8674 4.7023 -3.4141 H 0 0 0 0 0 0 0.6548 6.7608 -3.3810 O 0 0 0 0 0 0 -7.3871 8.4776 -1.3614 H 0 0 0 0 0 0 -6.6405 9.0897 -2.8378 H 0 0 0 0 0 0 -7.7245 7.7203 -2.9033 H 0 0 0 0 0 0 -5.3726 6.9352 -3.1139 H 0 0 0 0 0 0 -6.1300 6.2699 -1.7058 H 0 0 0 0 0 0 -4.7033 9.7992 -1.7901 H 0 0 0 0 0 0 -3.2050 9.2547 -1.0859 H 0 0 0 0 0 0 -2.6343 7.9639 -3.1705 H 0 0 0 0 0 0 -4.0744 8.6278 -3.9513 H 0 0 0 0 0 0 -2.7857 9.6916 -3.4319 H 0 0 0 0 0 0 -5.9947 8.0591 0.3649 H 0 0 0 0 0 0 -4.3446 8.5007 0.6757 H 0 0 0 0 0 0 -5.3781 5.6313 0.5373 H 0 0 0 0 0 0 -4.7155 6.4875 1.9338 H 0 0 0 0 0 0 -0.2963 5.0664 2.3721 H 0 0 0 0 0 0 1.9899 5.3134 1.4482 H 0 0 0 0 0 0 2.3289 5.5735 -1.0172 H 0 0 0 0 0 0 -3.8799 4.2769 -1.3514 H 0 0 0 0 0 0 -4.9420 4.1872 -3.5969 H 0 0 0 0 0 0 -3.6377 4.7607 -5.6310 H 0 0 0 0 0 0 -1.2239 5.3724 -5.4429 H 0 0 0 0 0 0 0.7830 6.7448 -4.3169 H 0 0 0 0 0 0 -4.6476 7.7226 -1.2837 N 0 3 0 0 0 0 -3.9071 7.0299 -1.3503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01836714 > 22_R_24_14_21_23 > 55.6089 > 0.000121128 > 1 > 22_R_24_14_21_23 > 22_R_24_14_21_23 > ZINC01836714-335 $$$$ ZINC01836715 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.8244 8.0917 -1.1426 C 0 0 0 0 0 0 2.6908 7.0605 -1.2930 C 0 0 0 0 0 0 1.9519 6.8477 1.0944 C 0 0 0 0 0 0 2.2144 5.3438 1.2722 C 0 0 0 0 0 0 0.8423 8.5097 -0.3875 C 0 0 0 0 0 0 0.1283 8.7187 -1.7436 C 0 0 0 0 0 0 -0.4898 7.4980 -2.1066 O 0 0 0 0 0 0 -1.7231 7.2005 -1.6719 C 0 0 0 0 0 0 -2.4820 7.9977 -1.1288 O 0 0 0 0 0 0 -1.9375 5.7494 -1.7926 C 0 0 0 0 0 0 -2.1101 5.1885 -3.0808 C 0 0 0 0 0 0 -2.1453 3.7879 -3.2619 C 0 0 0 0 0 0 -1.9743 2.9261 -2.1602 C 0 0 0 0 0 0 -1.8093 3.4911 -0.8838 C 0 0 0 0 0 0 -1.8249 4.8791 -0.6795 C 0 0 0 0 0 0 -1.6258 5.1118 0.7587 C 0 0 0 0 0 0 -1.6293 6.2887 1.5376 C 0 0 0 0 0 0 -1.3991 6.1931 2.9274 C 0 0 0 0 0 0 -1.1748 4.9377 3.5349 C 0 0 0 0 0 0 -1.2010 3.7588 2.7615 C 0 0 0 0 0 0 -1.4393 3.8689 1.3795 C 0 0 0 0 0 0 -1.5488 2.7213 0.3961 C 0 0 2 0 0 0 -2.4060 2.0894 0.6347 H 0 0 0 0 0 0 -0.3608 1.9636 0.3322 O 0 0 0 0 0 0 4.5998 7.9078 -1.8880 H 0 0 0 0 0 0 3.4825 9.1152 -1.2948 H 0 0 0 0 0 0 4.3102 8.0369 -0.1683 H 0 0 0 0 0 0 3.1089 6.0555 -1.2287 H 0 0 0 0 0 0 2.2859 7.1217 -2.3039 H 0 0 0 0 0 0 2.8085 7.4288 1.4374 H 0 0 0 0 0 0 1.1333 7.1106 1.7654 H 0 0 0 0 0 0 1.3817 4.7392 0.9093 H 0 0 0 0 0 0 3.1204 5.0127 0.7647 H 0 0 0 0 0 0 2.3426 5.1042 2.3289 H 0 0 0 0 0 0 1.4975 9.3530 -0.1676 H 0 0 0 0 0 0 0.0754 8.5287 0.3880 H 0 0 0 0 0 0 0.8530 8.9772 -2.5160 H 0 0 0 0 0 0 -0.5851 9.5437 -1.6966 H 0 0 0 0 0 0 -2.1969 5.8314 -3.9459 H 0 0 0 0 0 0 -2.2743 3.3730 -4.2522 H 0 0 0 0 0 0 -1.9572 1.8531 -2.2908 H 0 0 0 0 0 0 -1.8387 7.2558 1.1125 H 0 0 0 0 0 0 -1.4176 7.0841 3.5395 H 0 0 0 0 0 0 -1.0122 4.8764 4.6024 H 0 0 0 0 0 0 -1.0598 2.7932 3.2254 H 0 0 0 0 0 0 -0.3126 1.4270 1.1088 H 0 0 0 0 0 0 1.5826 7.2116 -0.3029 N 0 3 0 0 0 0 0.8992 6.5112 -0.5704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01836715 > 22_S_24_14_21_23 > 56.8168 > 0.000151754 > 1 > 22_S_24_14_21_23 > 22_S_24_14_21_23 > ZINC01836715-336 $$$$ ZINC01837315 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -4.3801 1.4462 -2.2838 C 0 0 0 0 0 0 -3.1735 1.3463 -1.3439 C 0 0 1 0 0 0 -2.7722 0.3351 -1.4283 H 0 0 0 0 0 0 -2.0883 2.3953 -1.6965 C 0 0 0 0 0 0 0.0096 1.1041 -1.8647 C 0 0 0 0 0 0 0.0187 3.3039 -0.6185 C 0 0 0 0 0 0 0.1907 4.3264 -1.7651 C 0 0 0 0 0 0 -0.6983 3.9786 0.5718 C 0 0 0 0 0 0 1.4234 2.9082 -0.1058 C 0 0 0 0 0 0 -3.6743 1.5655 -0.0347 O 0 0 0 0 0 0 -3.0117 1.1104 1.0448 C 0 0 0 0 0 0 -1.9194 0.5349 0.9670 O 0 0 0 0 0 0 -3.7030 1.4294 2.4030 C 0 0 0 0 0 0 -3.8743 2.9617 2.4832 C 0 0 0 0 0 0 -4.9429 3.6054 1.8101 C 0 0 0 0 0 0 -5.0905 5.0048 1.8597 C 0 0 0 0 0 0 -4.1738 5.7839 2.5883 C 0 0 0 0 0 0 -3.1143 5.1610 3.2724 C 0 0 0 0 0 0 -2.9672 3.7613 3.2223 C 0 0 0 0 0 0 -5.0552 0.7120 2.5940 C 0 0 0 0 0 0 -5.5427 -0.2979 1.7218 C 0 0 0 0 0 0 -6.7805 -0.9243 1.9670 C 0 0 0 0 0 0 -7.5462 -0.5636 3.0900 C 0 0 0 0 0 0 -7.0692 0.4199 3.9740 C 0 0 0 0 0 0 -5.8322 1.0453 3.7291 C 0 0 0 0 0 0 -2.8336 0.9726 3.4223 O 0 0 0 0 0 0 -4.8450 2.4318 -2.2342 H 0 0 0 0 0 0 -4.0942 1.2640 -3.3202 H 0 0 0 0 0 0 -5.1419 0.7105 -2.0221 H 0 0 0 0 0 0 -2.4728 3.3741 -1.4134 H 0 0 0 0 0 0 -1.9535 2.4471 -2.7786 H 0 0 0 0 0 0 0.8112 0.6509 -1.2805 H 0 0 0 0 0 0 -0.6228 0.2788 -2.1928 H 0 0 0 0 0 0 0.4474 1.5563 -2.7555 H 0 0 0 0 0 0 -0.7567 4.7400 -2.1109 H 0 0 0 0 0 0 0.7931 5.1764 -1.4397 H 0 0 0 0 0 0 0.6982 3.8967 -2.6290 H 0 0 0 0 0 0 -0.8092 3.2924 1.4122 H 0 0 0 0 0 0 -0.1284 4.8327 0.9420 H 0 0 0 0 0 0 -1.6886 4.3642 0.3312 H 0 0 0 0 0 0 2.0762 2.5438 -0.9000 H 0 0 0 0 0 0 1.9384 3.7658 0.3313 H 0 0 0 0 0 0 1.3745 2.1431 0.6710 H 0 0 0 0 0 0 -5.6665 3.0237 1.2564 H 0 0 0 0 0 0 -5.9164 5.4816 1.3504 H 0 0 0 0 0 0 -4.2935 6.8572 2.6377 H 0 0 0 0 0 0 -2.4205 5.7573 3.8484 H 0 0 0 0 0 0 -2.1506 3.3081 3.7667 H 0 0 0 0 0 0 -4.9896 -0.6233 0.8549 H 0 0 0 0 0 0 -7.1456 -1.6900 1.2970 H 0 0 0 0 0 0 -8.4948 -1.0463 3.2796 H 0 0 0 0 0 0 -7.6501 0.6926 4.8441 H 0 0 0 0 0 0 -5.4740 1.7935 4.4235 H 0 0 0 0 0 0 -2.7974 0.0303 3.3584 H 0 0 0 0 0 0 -0.7629 2.0971 -1.0667 N 0 3 1 0 0 0 -0.9826 1.6038 -0.2021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 55 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 55 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 55 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01837315 > 2_S_10_4_1_3 > 55_R_6_4_5_56 > 50.6917 > 6.47981e-05 > 1 > 2_S_10_4_1_3 > 55_R_6_4_5_56 > 2_S_10_4_1_3 > 55_R_6_4_5_56 > ZINC01837315-337 $$$$ ZINC01837316 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -0.5490 4.3939 2.0187 C 0 0 0 0 0 0 -1.1422 2.9772 2.0449 C 0 0 2 0 0 0 -0.7545 2.4436 2.9144 H 0 0 0 0 0 0 -0.8064 2.1832 0.7658 C 0 0 0 0 0 0 -1.0848 -0.1398 1.5680 C 0 0 0 0 0 0 -1.8389 0.4601 -0.7707 C 0 0 0 0 0 0 -2.4473 -0.9609 -0.8255 C 0 0 0 0 0 0 -0.5330 0.4462 -1.5986 C 0 0 0 0 0 0 -2.8661 1.4006 -1.4407 C 0 0 0 0 0 0 -2.5538 3.0275 2.0943 O 0 0 0 0 0 0 -3.2016 3.1184 3.2776 C 0 0 0 0 0 0 -2.6372 3.3250 4.3500 O 0 0 0 0 0 0 -4.7284 2.8652 3.1085 C 0 0 0 0 0 0 -4.9083 1.4032 2.6428 C 0 0 0 0 0 0 -4.3753 0.3299 3.4014 C 0 0 0 0 0 0 -4.5454 -1.0053 2.9878 C 0 0 0 0 0 0 -5.2563 -1.2914 1.8089 C 0 0 0 0 0 0 -5.7952 -0.2406 1.0450 C 0 0 0 0 0 0 -5.6236 1.0944 1.4587 C 0 0 0 0 0 0 -5.5897 3.1090 4.3702 C 0 0 0 0 0 0 -5.1870 2.6862 5.6639 C 0 0 0 0 0 0 -6.0037 2.9064 6.7898 C 0 0 0 0 0 0 -7.2499 3.5397 6.6446 C 0 0 0 0 0 0 -7.6812 3.9430 5.3694 C 0 0 0 0 0 0 -6.8626 3.7239 4.2448 C 0 0 0 0 0 0 -5.1193 3.7628 2.0803 O 0 0 0 0 0 0 0.5377 4.3643 1.9348 H 0 0 0 0 0 0 -0.9334 4.9762 1.1805 H 0 0 0 0 0 0 -0.7872 4.9379 2.9337 H 0 0 0 0 0 0 0.2635 1.9722 0.7213 H 0 0 0 0 0 0 -1.0128 2.8391 -0.0783 H 0 0 0 0 0 0 -0.1467 -0.5653 1.2088 H 0 0 0 0 0 0 -0.9079 0.2511 2.5696 H 0 0 0 0 0 0 -1.8035 -0.9503 1.6923 H 0 0 0 0 0 0 -1.7520 -1.7323 -0.4919 H 0 0 0 0 0 0 -3.3540 -1.0409 -0.2271 H 0 0 0 0 0 0 -2.7236 -1.2318 -1.8462 H 0 0 0 0 0 0 -0.7137 0.0616 -2.6040 H 0 0 0 0 0 0 -0.1010 1.4388 -1.7279 H 0 0 0 0 0 0 0.2299 -0.1913 -1.1509 H 0 0 0 0 0 0 -3.7952 1.4562 -0.8712 H 0 0 0 0 0 0 -2.5031 2.4192 -1.5723 H 0 0 0 0 0 0 -3.1299 1.0475 -2.4392 H 0 0 0 0 0 0 -3.8528 0.5191 4.3281 H 0 0 0 0 0 0 -4.1587 -1.8146 3.5922 H 0 0 0 0 0 0 -5.4123 -2.3173 1.5038 H 0 0 0 0 0 0 -6.3650 -0.4594 0.1522 H 0 0 0 0 0 0 -6.0740 1.8787 0.8658 H 0 0 0 0 0 0 -4.2445 2.1862 5.8230 H 0 0 0 0 0 0 -5.6763 2.5853 7.7686 H 0 0 0 0 0 0 -7.8789 3.7059 7.5080 H 0 0 0 0 0 0 -8.6472 4.4141 5.2528 H 0 0 0 0 0 0 -7.2433 4.0230 3.2788 H 0 0 0 0 0 0 -5.0987 4.6297 2.4598 H 0 0 0 0 0 0 -1.5928 0.9140 0.6456 N 0 3 2 0 0 0 -2.5174 1.1475 0.9942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 55 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 55 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 55 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01837316 > 2_R_10_4_1_3 > 55_S_6_4_5_56 > 55.3196 > 8.76527e-05 > 1 > 2_R_10_4_1_3 > 55_S_6_4_5_56 > 2_R_10_4_1_3 > 55_S_6_4_5_56 > ZINC01837316-338 $$$$ ZINC01840886 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.7117 8.3574 -2.5830 C 0 0 0 0 0 0 -1.4716 7.8838 -3.3569 C 0 0 0 0 0 0 -2.3517 7.7511 -5.6729 C 0 0 0 0 0 0 -3.3837 6.9425 -6.4751 C 0 0 0 0 0 0 -0.7803 5.9872 -4.8826 C 0 0 1 0 0 0 -0.9467 5.7129 -5.9249 H 0 0 0 0 0 0 0.6653 6.5306 -4.8278 C 0 0 0 0 0 0 -0.9507 4.6596 -4.1126 C 0 0 0 0 0 0 -0.8039 4.9070 -2.7349 O 0 0 0 0 0 0 -1.0332 3.9124 -1.8602 C 0 0 0 0 0 0 -1.4182 2.7898 -2.1889 O 0 0 0 0 0 0 -0.8283 4.3553 -0.3828 C 0 0 0 0 0 0 -0.6776 3.1485 0.5647 C 0 0 0 0 0 0 -1.5074 2.9612 1.7000 C 0 0 0 0 0 0 -1.3172 1.8614 2.5593 C 0 0 0 0 0 0 -0.2875 0.9374 2.3082 C 0 0 0 0 0 0 0.5587 1.1189 1.2003 C 0 0 0 0 0 0 0.3684 2.2186 0.3420 C 0 0 0 0 0 0 -2.0127 5.2784 -0.0099 C 0 0 0 0 0 0 -3.3501 4.8448 -0.2020 C 0 0 0 0 0 0 -4.4368 5.6733 0.1370 C 0 0 0 0 0 0 -4.2058 6.9505 0.6780 C 0 0 0 0 0 0 -2.8874 7.3961 0.8811 C 0 0 0 0 0 0 -1.7998 6.5689 0.5391 C 0 0 0 0 0 0 0.3881 5.0815 -0.3442 O 0 0 0 0 0 0 -2.4139 8.9628 -1.7255 H 0 0 0 0 0 0 -3.3814 8.9712 -3.1849 H 0 0 0 0 0 0 -3.2849 7.5156 -2.1920 H 0 0 0 0 0 0 -0.8345 7.3684 -2.6387 H 0 0 0 0 0 0 -0.8907 8.7383 -3.7096 H 0 0 0 0 0 0 -2.8380 8.6719 -5.3487 H 0 0 0 0 0 0 -1.5277 8.0681 -6.3153 H 0 0 0 0 0 0 -3.7724 7.5389 -7.3023 H 0 0 0 0 0 0 -2.9630 6.0363 -6.9112 H 0 0 0 0 0 0 -4.2378 6.6561 -5.8599 H 0 0 0 0 0 0 0.7757 7.4541 -5.3974 H 0 0 0 0 0 0 1.0088 6.7188 -3.8096 H 0 0 0 0 0 0 1.3618 5.8087 -5.2576 H 0 0 0 0 0 0 -0.2072 3.9294 -4.4371 H 0 0 0 0 0 0 -1.9343 4.2310 -4.3136 H 0 0 0 0 0 0 -2.2993 3.6535 1.9437 H 0 0 0 0 0 0 -1.9606 1.7280 3.4177 H 0 0 0 0 0 0 -0.1425 0.0942 2.9690 H 0 0 0 0 0 0 1.3562 0.4142 1.0108 H 0 0 0 0 0 0 1.0354 2.3446 -0.4990 H 0 0 0 0 0 0 -3.5516 3.8541 -0.5875 H 0 0 0 0 0 0 -5.4501 5.3209 0.0018 H 0 0 0 0 0 0 -5.0397 7.5810 0.9545 H 0 0 0 0 0 0 -2.7104 8.3716 1.3128 H 0 0 0 0 0 0 -0.8024 6.9429 0.7183 H 0 0 0 0 0 0 0.6118 5.1646 0.5712 H 0 0 0 0 0 0 -1.8290 6.9929 -4.5009 N 0 3 0 0 0 0 -2.6110 6.4521 -4.1561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 52 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 52 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01840886 > 5_S_52_8_7_6 > 66.5989 > 4.76213e-05 > 1 > 5_S_52_8_7_6 > 5_S_52_8_7_6 > ZINC01840886-339 $$$$ ZINC01840887 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 5.8365 1.8600 1.0554 C 0 0 0 0 0 0 4.3235 1.5725 1.0100 C 0 0 0 0 0 0 3.6631 3.7624 -0.0183 C 0 0 0 0 0 0 3.2633 4.3447 1.3490 C 0 0 0 0 0 0 3.8718 1.6841 -1.4586 C 0 0 2 0 0 0 4.9512 1.6174 -1.5943 H 0 0 0 0 0 0 3.3524 2.5467 -2.6340 C 0 0 0 0 0 0 3.2931 0.2524 -1.5997 C 0 0 0 0 0 0 1.9167 0.3551 -1.3012 O 0 0 0 0 0 0 1.3982 -0.2615 -0.2278 C 0 0 0 0 0 0 1.9646 -1.1566 0.3989 O 0 0 0 0 0 0 0.2285 0.5572 0.3783 C 0 0 0 0 0 0 -0.5981 1.2321 -0.7318 C 0 0 0 0 0 0 -1.3321 0.4411 -1.6486 C 0 0 0 0 0 0 -2.0821 1.0406 -2.6783 C 0 0 0 0 0 0 -2.1141 2.4412 -2.8025 C 0 0 0 0 0 0 -1.4011 3.2420 -1.8920 C 0 0 0 0 0 0 -0.6502 2.6430 -0.8619 C 0 0 0 0 0 0 -0.7159 -0.2426 1.2941 C 0 0 0 0 0 0 -0.9379 -1.6351 1.1393 C 0 0 0 0 0 0 -1.8209 -2.3234 1.9935 C 0 0 0 0 0 0 -2.5079 -1.6305 3.0061 C 0 0 0 0 0 0 -2.3183 -0.2456 3.1580 C 0 0 0 0 0 0 -1.4337 0.4424 2.3055 C 0 0 0 0 0 0 0.9214 1.5195 1.1674 O 0 0 0 0 0 0 6.3541 1.5330 0.1541 H 0 0 0 0 0 0 6.0544 2.9177 1.2047 H 0 0 0 0 0 0 6.2948 1.3267 1.8898 H 0 0 0 0 0 0 3.8777 1.8440 1.9673 H 0 0 0 0 0 0 4.1710 0.4957 0.9494 H 0 0 0 0 0 0 4.6584 4.1107 -0.2991 H 0 0 0 0 0 0 2.9688 4.1977 -0.7369 H 0 0 0 0 0 0 3.9862 4.1140 2.1318 H 0 0 0 0 0 0 3.2063 5.4330 1.2934 H 0 0 0 0 0 0 2.2828 3.9898 1.6695 H 0 0 0 0 0 0 3.8742 3.5010 -2.7152 H 0 0 0 0 0 0 3.5107 2.0396 -3.5874 H 0 0 0 0 0 0 2.2814 2.7456 -2.5573 H 0 0 0 0 0 0 3.8203 -0.4581 -0.9622 H 0 0 0 0 0 0 3.4100 -0.1117 -2.6211 H 0 0 0 0 0 0 -1.3316 -0.6364 -1.5653 H 0 0 0 0 0 0 -2.6425 0.4262 -3.3693 H 0 0 0 0 0 0 -2.6977 2.9010 -3.5881 H 0 0 0 0 0 0 -1.4428 4.3186 -1.9793 H 0 0 0 0 0 0 -0.1294 3.2861 -0.1687 H 0 0 0 0 0 0 -0.4400 -2.2017 0.3661 H 0 0 0 0 0 0 -1.9780 -3.3859 1.8692 H 0 0 0 0 0 0 -3.1902 -2.1590 3.6574 H 0 0 0 0 0 0 -2.8626 0.2901 3.9233 H 0 0 0 0 0 0 -1.3297 1.5119 2.4235 H 0 0 0 0 0 0 0.9125 1.1382 2.0380 H 0 0 0 0 0 0 3.5930 2.2698 -0.0952 N 0 3 0 0 0 0 2.6101 2.0699 0.0844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 52 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 52 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01840887 > 5_R_52_8_7_6 > 69.3671 > 8.06316e-05 > 1 > 5_R_52_8_7_6 > 5_R_52_8_7_6 > ZINC01840887-340 $$$$ ZINC01841829 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 6.3945 10.0454 0.2360 C 0 0 0 0 0 0 6.0793 8.6722 0.8502 C 0 0 0 0 0 0 7.4479 7.1254 -0.5184 C 0 0 0 0 0 0 7.5268 6.5482 -1.9411 C 0 0 0 0 0 0 5.1738 6.4584 0.2050 C 0 0 0 0 0 0 3.7044 6.7615 -0.1216 C 0 0 0 0 0 0 2.6324 5.3578 0.2912 S 0 0 0 0 0 0 1.0432 6.0750 -0.2381 C 0 0 0 0 0 0 1.0439 7.2126 -0.7124 O 0 0 0 0 0 0 -0.0776 5.2350 -0.0957 N 0 0 0 0 0 0 0.0447 3.8115 -0.0436 C 0 0 0 0 0 0 0.6340 3.0981 -1.1144 C 0 0 0 0 0 0 0.7340 1.6943 -1.0611 C 0 0 0 0 0 0 0.2419 0.9943 0.0570 C 0 0 0 0 0 0 -0.3553 1.6966 1.1211 C 0 0 0 0 0 0 -0.4573 3.1002 1.0707 C 0 0 0 0 0 0 -1.4172 5.7543 -0.0190 C 0 0 0 0 0 0 -1.6879 6.9973 0.6086 C 0 0 0 0 0 0 -3.0036 7.4932 0.6898 C 0 0 0 0 0 0 -4.0709 6.7555 0.1470 C 0 0 0 0 0 0 -3.8211 5.5209 -0.4783 C 0 0 0 0 0 0 -2.5061 5.0239 -0.5608 C 0 0 0 0 0 0 7.3905 10.0918 -0.2050 H 0 0 0 0 0 0 5.6723 10.3187 -0.5349 H 0 0 0 0 0 0 6.3524 10.8228 1.0010 H 0 0 0 0 0 0 5.1036 8.7474 1.3324 H 0 0 0 0 0 0 6.7858 8.4382 1.6494 H 0 0 0 0 0 0 8.1504 7.9583 -0.4650 H 0 0 0 0 0 0 7.7997 6.3944 0.2127 H 0 0 0 0 0 0 8.5531 6.2624 -2.1785 H 0 0 0 0 0 0 6.9146 5.6553 -2.0698 H 0 0 0 0 0 0 7.2186 7.2784 -2.6909 H 0 0 0 0 0 0 5.2918 6.2154 1.2630 H 0 0 0 0 0 0 5.4512 5.5545 -0.3388 H 0 0 0 0 0 0 3.5908 6.9793 -1.1851 H 0 0 0 0 0 0 3.3471 7.6340 0.4268 H 0 0 0 0 0 0 1.0017 3.6230 -1.9845 H 0 0 0 0 0 0 1.1803 1.1507 -1.8818 H 0 0 0 0 0 0 0.3135 -0.0837 0.0950 H 0 0 0 0 0 0 -0.7420 1.1567 1.9740 H 0 0 0 0 0 0 -0.9268 3.6291 1.8887 H 0 0 0 0 0 0 -0.8915 7.5868 1.0387 H 0 0 0 0 0 0 -3.1955 8.4424 1.1694 H 0 0 0 0 0 0 -5.0805 7.1366 0.2089 H 0 0 0 0 0 0 -4.6403 4.9538 -0.8973 H 0 0 0 0 0 0 -2.3471 4.0746 -1.0528 H 0 0 0 0 0 0 6.0749 7.5847 -0.1682 N 0 3 0 0 0 0 5.6879 7.9885 -1.0108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 47 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01841829 > 81.0166 > 8.0362e-05 > 1 > ZINC01841829-341 $$$$ ZINC01845048 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3494 1.9987 0.2968 C 0 0 0 0 0 0 0.1717 1.3761 0.4847 C 0 0 0 0 0 0 -1.0875 1.9223 -0.0647 C 0 0 0 0 0 0 -1.1407 3.0720 -0.5028 O 0 0 0 0 0 0 -2.3052 1.0517 -0.0483 C 0 0 0 0 0 0 -2.2441 -0.3544 0.1084 C 0 0 0 0 0 0 -3.4212 -1.1302 0.1216 C 0 0 0 0 0 0 -4.6895 -0.5159 -0.0211 C 0 0 0 0 0 0 -4.7492 0.8815 -0.1761 C 0 0 0 0 0 0 -3.5742 1.6566 -0.1920 C 0 0 0 0 0 0 -5.8893 -1.1934 -0.0222 O 0 0 0 0 0 0 -5.8685 -2.6066 0.0710 C 0 0 0 0 0 0 -7.3267 -3.0771 0.0015 C 0 0 0 0 0 0 -7.4679 -4.6080 0.0762 C 0 0 0 0 0 0 -9.7351 -4.7977 1.0898 C 0 0 0 0 0 0 -11.1935 -5.1945 0.8084 C 0 0 0 0 0 0 -11.2959 -6.5706 0.3211 N 0 0 0 0 0 0 -10.4115 -6.9072 -0.7942 C 0 0 0 0 0 0 -8.9576 -6.4901 -0.5120 C 0 0 0 0 0 0 -12.2656 -7.4171 0.7512 C 0 0 0 0 0 0 -12.9430 -8.2621 -0.1592 C 0 0 0 0 0 0 -13.9481 -9.1415 0.2878 C 0 0 0 0 0 0 -14.2880 -9.1901 1.6518 C 0 0 0 0 0 0 -13.6205 -8.3569 2.5677 C 0 0 0 0 0 0 -12.6165 -7.4761 2.1203 C 0 0 0 0 0 0 2.2643 1.5963 0.7052 H 0 0 0 0 0 0 1.4185 2.9202 -0.2663 H 0 0 0 0 0 0 0.1435 0.4627 1.0559 H 0 0 0 0 0 0 -1.2981 -0.8662 0.1985 H 0 0 0 0 0 0 -3.3183 -2.1975 0.2394 H 0 0 0 0 0 0 -5.7069 1.3690 -0.2874 H 0 0 0 0 0 0 -3.6526 2.7286 -0.3150 H 0 0 0 0 0 0 -5.2922 -3.0330 -0.7521 H 0 0 0 0 0 0 -5.4132 -2.9190 1.0124 H 0 0 0 0 0 0 -7.8714 -2.5951 0.8135 H 0 0 0 0 0 0 -7.7640 -2.7064 -0.9270 H 0 0 0 0 0 0 -6.8526 -5.0380 -0.7166 H 0 0 0 0 0 0 -7.0606 -4.9859 1.0163 H 0 0 0 0 0 0 -9.3634 -5.3550 1.9519 H 0 0 0 0 0 0 -9.7081 -3.7429 1.3635 H 0 0 0 0 0 0 -11.6216 -4.5346 0.0516 H 0 0 0 0 0 0 -11.7976 -5.0343 1.7025 H 0 0 0 0 0 0 -10.7837 -6.4224 -1.6986 H 0 0 0 0 0 0 -10.4333 -7.9816 -0.9889 H 0 0 0 0 0 0 -8.3581 -6.6612 -1.4078 H 0 0 0 0 0 0 -8.5408 -7.1266 0.2714 H 0 0 0 0 0 0 -12.7191 -8.2382 -1.2150 H 0 0 0 0 0 0 -14.4636 -9.7777 -0.4176 H 0 0 0 0 0 0 -15.0601 -9.8652 1.9949 H 0 0 0 0 0 0 -13.8784 -8.3966 3.6164 H 0 0 0 0 0 0 -12.1128 -6.8649 2.8531 H 0 0 0 0 0 0 -8.8732 -5.0668 -0.0924 N 0 3 0 0 0 0 -9.2768 -4.5432 -0.8563 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01845048 > 61.5919 > 8.91194e-05 > 1 > ZINC01845048-342 $$$$ ZINC01845565 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -6.8601 -3.6789 1.9718 C 0 0 0 0 0 0 -5.5470 -4.2860 1.4431 C 0 0 0 0 0 0 -6.2481 -4.7514 -0.9234 C 0 0 0 0 0 0 -6.1930 -6.2842 -0.8095 C 0 0 0 0 0 0 -5.1242 -2.6180 -0.3901 C 0 0 0 0 0 0 -3.9473 -1.9214 0.3378 C 0 0 0 0 0 0 -3.6502 -0.6066 -0.2203 N 0 0 0 0 0 0 -3.0759 -0.4389 -1.4173 C 0 0 0 0 0 0 -2.8838 -1.3814 -2.1815 O 0 0 0 0 0 0 -2.6244 0.9589 -1.7346 C 0 0 0 0 0 0 -3.5261 2.0322 -1.5386 C 0 0 0 0 0 0 -3.1606 3.3493 -1.8743 C 0 0 0 0 0 0 -1.8921 3.6088 -2.4210 C 0 0 0 0 0 0 -0.9851 2.5524 -2.6225 C 0 0 0 0 0 0 -1.3299 1.2278 -2.2715 C 0 0 0 0 0 0 -0.2926 0.1727 -2.4831 C 0 0 0 0 0 0 0.1737 -0.0445 -3.6002 O 0 0 0 0 0 0 0.1623 -0.5868 -1.2780 C 0 0 0 0 0 0 0.0735 -0.0372 0.0244 C 0 0 0 0 0 0 0.5058 -0.7772 1.1427 C 0 0 0 0 0 0 1.0354 -2.0700 0.9705 C 0 0 0 0 0 0 1.1370 -2.6214 -0.3207 C 0 0 0 0 0 0 0.7051 -1.8818 -1.4392 C 0 0 0 0 0 0 -6.8894 -2.5938 1.8720 H 0 0 0 0 0 0 -7.7384 -4.0906 1.4740 H 0 0 0 0 0 0 -6.9740 -3.8978 3.0348 H 0 0 0 0 0 0 -5.5397 -5.3564 1.6499 H 0 0 0 0 0 0 -4.7123 -3.8982 2.0274 H 0 0 0 0 0 0 -7.2679 -4.3971 -0.7659 H 0 0 0 0 0 0 -6.0033 -4.4973 -1.9567 H 0 0 0 0 0 0 -5.1794 -6.6674 -0.9358 H 0 0 0 0 0 0 -6.5821 -6.6484 0.1417 H 0 0 0 0 0 0 -6.8059 -6.7423 -1.5878 H 0 0 0 0 0 0 -6.0498 -2.0650 -0.2246 H 0 0 0 0 0 0 -4.9545 -2.5830 -1.4667 H 0 0 0 0 0 0 -3.0421 -2.5313 0.2829 H 0 0 0 0 0 0 -4.1685 -1.7820 1.3962 H 0 0 0 0 0 0 -3.7217 0.2125 0.3679 H 0 0 0 0 0 0 -4.5195 1.8528 -1.1535 H 0 0 0 0 0 0 -3.8589 4.1622 -1.7305 H 0 0 0 0 0 0 -1.6148 4.6181 -2.6924 H 0 0 0 0 0 0 -0.0120 2.7625 -3.0470 H 0 0 0 0 0 0 -0.3096 0.9627 0.1741 H 0 0 0 0 0 0 0.4504 -0.3451 2.1319 H 0 0 0 0 0 0 1.3840 -2.6310 1.8261 H 0 0 0 0 0 0 1.5614 -3.6062 -0.4572 H 0 0 0 0 0 0 0.7948 -2.3089 -2.4294 H 0 0 0 0 0 0 -5.2984 -4.0493 -0.0115 N 0 3 0 0 0 0 -4.3988 -4.4695 -0.2100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 48 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01845565 > 42.0192 > 6.6301e-05 > 1 > ZINC01845565-343 $$$$ ZINC01845789 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.1827 6.1243 -2.1474 C 0 0 0 0 0 0 3.7020 5.8933 -1.7928 C 0 0 0 0 0 0 3.6276 3.4448 -2.3554 C 0 0 0 0 0 0 3.0329 3.7212 -3.7474 C 0 0 0 0 0 0 4.0066 4.1390 -0.0202 C 0 0 0 0 0 0 3.5236 4.9643 1.1986 C 0 0 0 0 0 0 2.1519 4.6909 1.4029 O 0 0 0 0 0 0 1.2823 5.6297 1.0486 C 0 0 0 0 0 0 1.2871 6.7784 1.4702 O 0 0 0 0 0 0 0.6578 5.2425 -0.2106 C 0 0 0 0 0 0 0.3296 5.9455 -1.3569 C 0 0 0 0 0 0 -0.0531 5.0928 -2.4180 N 0 0 0 0 0 0 -0.1117 3.9202 -1.8622 C 0 0 0 0 0 0 0.3126 3.9559 -0.5879 N 0 0 0 0 0 0 0.1404 2.7360 0.0043 C 0 0 0 0 0 0 0.3111 2.2724 1.3064 C 0 0 0 0 0 0 0.0443 0.9021 1.5230 C 0 0 0 0 0 0 -0.3811 0.0555 0.4752 C 0 0 0 0 0 0 -0.5740 0.5415 -0.8362 C 0 0 0 0 0 0 -0.3111 1.8938 -1.0356 C 0 0 0 0 0 0 -0.4361 2.6561 -2.1630 N 0 0 0 0 0 0 -0.9168 2.2029 -3.4552 C 0 0 0 0 0 0 0.3928 7.4240 -1.5921 C 0 0 0 0 0 0 5.5245 5.4670 -2.9471 H 0 0 0 0 0 0 5.3285 7.1469 -2.4989 H 0 0 0 0 0 0 5.8435 5.9905 -1.2914 H 0 0 0 0 0 0 3.0775 6.1419 -2.6522 H 0 0 0 0 0 0 3.4026 6.6116 -1.0302 H 0 0 0 0 0 0 4.6994 3.2648 -2.4553 H 0 0 0 0 0 0 3.1963 2.5124 -1.9874 H 0 0 0 0 0 0 1.9645 3.9259 -3.7090 H 0 0 0 0 0 0 3.5184 4.5571 -4.2512 H 0 0 0 0 0 0 3.1635 2.8522 -4.3935 H 0 0 0 0 0 0 5.0925 4.2034 -0.0932 H 0 0 0 0 0 0 3.7921 3.0901 0.1908 H 0 0 0 0 0 0 3.7305 6.0293 1.0784 H 0 0 0 0 0 0 4.0643 4.6475 2.0910 H 0 0 0 0 0 0 0.6099 2.9115 2.1207 H 0 0 0 0 0 0 0.1560 0.4924 2.5177 H 0 0 0 0 0 0 -0.5835 -0.9871 0.6852 H 0 0 0 0 0 0 -0.9233 -0.1015 -1.6314 H 0 0 0 0 0 0 -1.9491 1.8623 -3.3667 H 0 0 0 0 0 0 -0.8826 3.0197 -4.1784 H 0 0 0 0 0 0 -0.2964 1.3844 -3.8204 H 0 0 0 0 0 0 1.2402 7.8843 -1.0856 H 0 0 0 0 0 0 0.4733 7.6574 -2.6542 H 0 0 0 0 0 0 -0.5100 7.9104 -1.2217 H 0 0 0 0 0 0 3.3851 4.5072 -1.3347 N 0 3 0 0 0 0 2.3703 4.5084 -1.1919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 48 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01845789 > 36.8686 > 4.52721e-05 > 1 > ZINC01845789-344 $$$$ ZINC01846991 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.7784 -2.9430 -0.3454 C 0 0 0 0 0 0 1.6240 -2.0654 -0.4671 N 0 0 0 0 0 0 1.6143 -0.7223 -0.4007 C 0 0 0 0 0 0 0.3912 -0.0396 -0.5426 C 0 0 0 0 0 0 0.3505 1.3660 -0.4774 C 0 0 0 0 0 0 1.5257 2.1140 -0.2700 C 0 0 0 0 0 0 2.7556 1.4250 -0.1275 C 0 0 0 0 0 0 2.7968 0.0188 -0.1927 C 0 0 0 0 0 0 1.3912 3.4845 -0.2200 O 0 0 0 0 0 0 2.5531 4.2680 -0.0102 C 0 0 0 0 0 0 2.1112 5.7364 -0.0019 C 0 0 0 0 0 0 3.2816 6.7098 0.2265 C 0 0 0 0 0 0 2.4189 8.7164 -0.9689 C 0 0 0 0 0 0 1.9039 10.1536 -0.7817 C 0 0 0 0 0 0 2.8720 10.9692 -0.0537 N 0 0 0 0 0 0 3.3298 10.4146 1.2147 C 0 0 0 0 0 0 3.8498 8.9796 1.0213 C 0 0 0 0 0 0 3.3952 12.1125 -0.5601 C 0 0 0 0 0 0 3.4022 13.2696 0.2492 C 0 0 0 0 0 0 3.9277 14.4807 -0.2338 C 0 0 0 0 0 0 4.4575 14.5427 -1.5333 C 0 0 0 0 0 0 4.4669 13.3940 -2.3458 C 0 0 0 0 0 0 3.9421 12.1637 -1.8723 C 0 0 0 0 0 0 3.9664 10.9992 -2.6184 O 0 0 0 0 0 0 4.4602 11.0606 -3.9501 C 0 0 0 0 0 0 3.5109 -2.7315 -1.1256 H 0 0 0 0 0 0 3.2586 -2.8203 0.6265 H 0 0 0 0 0 0 2.4741 -3.9859 -0.4421 H 0 0 0 0 0 0 0.7370 -2.5270 -0.6186 H 0 0 0 0 0 0 -0.5269 -0.5857 -0.7027 H 0 0 0 0 0 0 -0.5959 1.8739 -0.5883 H 0 0 0 0 0 0 3.6865 1.9447 0.0328 H 0 0 0 0 0 0 3.7466 -0.4820 -0.0811 H 0 0 0 0 0 0 3.0190 4.0069 0.9417 H 0 0 0 0 0 0 3.2767 4.0962 -0.8092 H 0 0 0 0 0 0 1.6141 5.9402 -0.9505 H 0 0 0 0 0 0 1.3581 5.8662 0.7770 H 0 0 0 0 0 0 3.7806 6.4195 1.1531 H 0 0 0 0 0 0 4.0265 6.6070 -0.5653 H 0 0 0 0 0 0 3.2609 8.7118 -1.6632 H 0 0 0 0 0 0 1.6310 8.1224 -1.4315 H 0 0 0 0 0 0 0.9662 10.1504 -0.2235 H 0 0 0 0 0 0 1.6669 10.6005 -1.7494 H 0 0 0 0 0 0 2.5061 10.4365 1.9304 H 0 0 0 0 0 0 4.1231 11.0335 1.6397 H 0 0 0 0 0 0 4.1047 8.5581 1.9951 H 0 0 0 0 0 0 4.7713 9.0018 0.4356 H 0 0 0 0 0 0 2.9854 13.2441 1.2452 H 0 0 0 0 0 0 3.9197 15.3634 0.3900 H 0 0 0 0 0 0 4.8609 15.4734 -1.9079 H 0 0 0 0 0 0 4.8941 13.4885 -3.3322 H 0 0 0 0 0 0 4.3769 10.0768 -4.4116 H 0 0 0 0 0 0 3.8833 11.7580 -4.5596 H 0 0 0 0 0 0 5.5132 11.3448 -3.9734 H 0 0 0 0 0 0 2.8434 8.1274 0.3313 N 0 3 0 0 0 0 2.0272 8.1541 0.9252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 55 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01846991 > 50.905 > 8.45125e-05 > 1 > ZINC01846991-345 $$$$ ZINC01849669 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.5621 4.0503 6.6160 C 0 0 0 0 0 0 -2.3825 3.4178 5.4723 C 0 0 1 0 0 0 -1.6839 2.9883 4.7547 H 0 0 0 0 0 0 -3.3067 2.2984 5.9975 C 0 0 0 0 0 0 -1.8685 0.2840 5.6973 C 0 0 0 0 0 0 -1.0006 -0.7519 6.4348 C 0 0 0 0 0 0 -1.8271 -1.5535 7.4510 C 0 0 0 0 0 0 -2.5656 -0.5961 8.3973 C 0 0 0 0 0 0 -3.4021 0.4323 7.6187 C 0 0 0 0 0 0 -0.9628 -2.3407 8.2326 O 0 0 0 0 0 0 -3.2107 4.4877 4.7215 C 0 0 0 0 0 0 -2.3604 5.4624 4.0273 N 0 0 0 0 0 0 -1.6091 5.0433 2.9749 C 0 0 0 0 0 0 -2.1446 4.1970 1.9752 C 0 0 0 0 0 0 -1.3338 3.7283 0.9227 C 0 0 0 0 0 0 0.0227 4.0976 0.8571 C 0 0 0 0 0 0 0.5641 4.9504 1.8368 C 0 0 0 0 0 0 -0.2471 5.4304 2.8826 C 0 0 0 0 0 0 0.4578 6.5351 4.0701 S 0 0 0 0 0 0 -1.0030 7.3448 4.6530 C 0 0 0 0 0 0 -2.2704 6.7221 4.5331 C 0 0 0 0 0 0 -3.4160 7.4320 4.9616 C 0 0 0 0 0 0 -3.3149 8.7181 5.5294 C 0 0 0 0 0 0 -2.0357 9.3095 5.6670 C 0 0 0 0 0 0 -0.8885 8.6240 5.2263 C 0 0 0 0 0 0 -4.4916 9.3166 5.9226 O 0 0 0 0 0 0 -4.4355 10.6484 6.4151 C 0 0 0 0 0 0 -0.9352 3.3275 7.1365 H 0 0 0 0 0 0 -0.8842 4.8146 6.2342 H 0 0 0 0 0 0 -2.2049 4.5363 7.3514 H 0 0 0 0 0 0 -4.0054 2.7456 6.7076 H 0 0 0 0 0 0 -3.9184 1.8944 5.1882 H 0 0 0 0 0 0 -2.6065 -0.2260 5.0751 H 0 0 0 0 0 0 -1.2289 0.8493 5.0195 H 0 0 0 0 0 0 -0.1792 -0.2427 6.9435 H 0 0 0 0 0 0 -0.5355 -1.4267 5.7137 H 0 0 0 0 0 0 -2.5421 -2.2023 6.9403 H 0 0 0 0 0 0 -1.8479 -0.0773 9.0363 H 0 0 0 0 0 0 -3.2084 -1.1652 9.0717 H 0 0 0 0 0 0 -3.8695 1.1155 8.3302 H 0 0 0 0 0 0 -4.2123 -0.0703 7.0867 H 0 0 0 0 0 0 -0.6742 -3.1064 7.7516 H 0 0 0 0 0 0 -3.8681 4.9760 5.4411 H 0 0 0 0 0 0 -3.8846 4.0178 4.0054 H 0 0 0 0 0 0 -3.1853 3.9143 1.9864 H 0 0 0 0 0 0 -1.7552 3.0931 0.1565 H 0 0 0 0 0 0 0.6443 3.7444 0.0461 H 0 0 0 0 0 0 1.5995 5.2532 1.7775 H 0 0 0 0 0 0 -4.3999 7.0039 4.8489 H 0 0 0 0 0 0 -1.9070 10.2915 6.0968 H 0 0 0 0 0 0 0.0833 9.0869 5.3165 H 0 0 0 0 0 0 -5.4451 10.9917 6.6411 H 0 0 0 0 0 0 -4.0142 11.3308 5.6755 H 0 0 0 0 0 0 -3.8538 10.7091 7.3359 H 0 0 0 0 0 0 -2.5590 1.1930 6.6564 N 0 3 0 0 0 0 -1.8398 1.6439 7.2076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 55 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 55 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 55 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01849669 > 2_R_4_11_1_3 > 66.3986 > 7.90083e-05 > 1 > 2_R_4_11_1_3 > 2_R_4_11_1_3 > ZINC01849669-346 $$$$ ZINC01850749 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 3.5810 -8.6915 -1.4587 C 0 0 0 0 0 0 4.5332 -7.6592 -1.5356 C 0 0 0 0 0 0 4.1364 -6.3197 -1.3586 C 0 0 0 0 0 0 2.7831 -5.9978 -1.1026 C 0 0 0 0 0 0 1.8314 -7.0455 -1.0273 C 0 0 0 0 0 0 2.2318 -8.3845 -1.2049 C 0 0 0 0 0 0 2.4054 -4.5709 -0.9214 C 0 0 0 0 0 0 3.2032 -3.6313 -0.9797 O 0 0 0 0 0 0 0.9377 -4.2372 -0.6384 C 0 0 0 0 0 0 0.1094 -2.1038 -1.6335 C 0 0 0 0 0 0 0.2423 -0.5710 -1.5583 C 0 0 0 0 0 0 -0.1192 -0.0254 -0.1546 C 0 0 2 0 0 0 0.1230 1.5097 -0.0731 C 0 0 0 0 0 0 1.6077 1.9201 -0.1286 C 0 0 0 0 0 0 2.4455 1.1904 0.9278 C 0 0 0 0 0 0 2.2798 -0.3289 0.8077 C 0 0 0 0 0 0 0.7883 -0.7238 0.8981 C 0 0 2 0 0 0 0.4594 -0.3831 1.8835 H 0 0 0 0 0 0 0.5574 -2.2441 0.8435 C 0 0 1 0 0 0 1.2500 -2.7309 1.5330 H 0 0 0 0 0 0 -0.8788 -2.5485 1.3234 C 0 0 0 0 0 0 -1.9373 -1.5950 0.7877 C 0 0 0 0 0 0 -1.5932 -0.3887 0.1146 C 0 0 0 0 0 0 -2.6371 0.4372 -0.3705 C 0 0 0 0 0 0 -3.9864 0.0883 -0.1718 C 0 0 0 0 0 0 -4.3129 -1.0956 0.5074 C 0 0 0 0 0 0 -3.2921 -1.9337 0.9854 C 0 0 0 0 0 0 -4.9879 0.8841 -0.6399 O 0 0 0 0 0 0 3.8871 -9.7198 -1.5951 H 0 0 0 0 0 0 5.5700 -7.8967 -1.7311 H 0 0 0 0 0 0 4.8867 -5.5425 -1.4224 H 0 0 0 0 0 0 0.7853 -6.8606 -0.8354 H 0 0 0 0 0 0 1.5054 -9.1837 -1.1478 H 0 0 0 0 0 0 0.6303 -4.7292 0.2846 H 0 0 0 0 0 0 0.3110 -4.6096 -1.4497 H 0 0 0 0 0 0 -0.9396 -2.4039 -1.6122 H 0 0 0 0 0 0 0.5004 -2.4462 -2.5932 H 0 0 0 0 0 0 -0.4024 -0.1147 -2.3118 H 0 0 0 0 0 0 1.2561 -0.2878 -1.8394 H 0 0 0 0 0 0 -0.3956 2.0352 -0.8746 H 0 0 0 0 0 0 -0.3008 1.8882 0.8592 H 0 0 0 0 0 0 2.0178 1.7337 -1.1213 H 0 0 0 0 0 0 1.6917 2.9975 0.0239 H 0 0 0 0 0 0 2.1437 1.5194 1.9239 H 0 0 0 0 0 0 3.4968 1.4646 0.8242 H 0 0 0 0 0 0 2.8434 -0.8080 1.6101 H 0 0 0 0 0 0 2.7337 -0.6697 -0.1229 H 0 0 0 0 0 0 -1.1687 -3.5769 1.1069 H 0 0 0 0 0 0 -0.9096 -2.4575 2.4110 H 0 0 0 0 0 0 -2.4191 1.3437 -0.9125 H 0 0 0 0 0 0 -5.3503 -1.3587 0.6617 H 0 0 0 0 0 0 -3.5656 -2.8387 1.5094 H 0 0 0 0 0 0 -4.7128 1.7184 -0.9880 H 0 0 0 0 0 0 0.8564 -2.7590 -0.5275 N 0 3 1 0 0 0 1.8341 -2.5140 -0.6852 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 54 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01850749 > 12_R_23_17_11_13 > 17_S_19_12_16_18 > 19_R_54_17_21_20 > 54_R_19_9_10_55 > 49.5023 > 9.22785e-05 > 1 > 12_R_23_17_11_13 > 17_S_19_12_16_18 > 19_R_54_17_21_20 > 54_R_19_9_10_55 > 12_R_23_17_11_13 > 17_S_19_12_16_18 > 19_R_54_17_21_20 > 54_R_19_9_10_55 > ZINC01850749-347 $$$$ ZINC01850977 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 2.6211 -8.9700 -1.0463 C 0 0 0 0 0 0 1.7235 -8.3439 -1.9317 C 0 0 0 0 0 0 1.6482 -6.9387 -1.9834 C 0 0 0 0 0 0 2.4721 -6.1546 -1.1473 C 0 0 0 0 0 0 3.3732 -6.7856 -0.2625 C 0 0 0 0 0 0 3.4462 -8.1910 -0.2132 C 0 0 0 0 0 0 2.3807 -4.6442 -1.1917 C 0 0 0 0 0 0 1.2784 -4.1285 -0.2485 C 0 0 0 0 0 0 0.5466 -2.0666 -1.4374 C 0 0 0 0 0 0 0.5493 -0.5262 -1.4038 C 0 0 0 0 0 0 -0.0529 0.0254 -0.0898 C 0 0 2 0 0 0 0.0512 1.5771 -0.0340 C 0 0 0 0 0 0 1.4904 2.1111 0.1044 C 0 0 0 0 0 0 2.2236 1.4827 1.2950 C 0 0 0 0 0 0 2.2016 -0.0477 1.2084 C 0 0 0 0 0 0 0.7498 -0.5672 1.1016 C 0 0 2 0 0 0 0.2574 -0.2307 2.0179 H 0 0 0 0 0 0 0.6487 -2.1030 1.0722 C 0 0 1 0 0 0 1.2682 -2.5049 1.8763 H 0 0 0 0 0 0 -0.8130 -2.5074 1.3687 C 0 0 0 0 0 0 -1.8565 -1.6655 0.6486 C 0 0 0 0 0 0 -1.5166 -0.4536 -0.0166 C 0 0 0 0 0 0 -2.5425 0.2660 -0.6776 C 0 0 0 0 0 0 -3.8738 -0.1916 -0.6590 C 0 0 0 0 0 0 -4.1986 -1.3801 0.0131 C 0 0 0 0 0 0 -3.1935 -2.1139 0.6645 C 0 0 0 0 0 0 -4.8579 0.5024 -1.2958 O 0 0 0 0 0 0 2.6807 -10.0491 -1.0103 H 0 0 0 0 0 0 1.0960 -8.9459 -2.5742 H 0 0 0 0 0 0 0.9563 -6.4774 -2.6737 H 0 0 0 0 0 0 4.0192 -6.2062 0.3814 H 0 0 0 0 0 0 4.1387 -8.6762 0.4606 H 0 0 0 0 0 0 2.1958 -4.3499 -2.2253 H 0 0 0 0 0 0 3.3512 -4.2256 -0.9203 H 0 0 0 0 0 0 1.4993 -4.5005 0.7538 H 0 0 0 0 0 0 0.3145 -4.5594 -0.5265 H 0 0 0 0 0 0 -0.4706 -2.4469 -1.5454 H 0 0 0 0 0 0 1.0765 -2.3903 -2.3332 H 0 0 0 0 0 0 -0.0159 -0.1468 -2.2572 H 0 0 0 0 0 0 1.5666 -0.1662 -1.5521 H 0 0 0 0 0 0 -0.3881 2.0352 -0.9199 H 0 0 0 0 0 0 -0.5312 1.9426 0.8142 H 0 0 0 0 0 0 2.0518 1.9356 -0.8134 H 0 0 0 0 0 0 1.4638 3.1953 0.2270 H 0 0 0 0 0 0 1.7545 1.8090 2.2252 H 0 0 0 0 0 0 3.2526 1.8448 1.3322 H 0 0 0 0 0 0 2.6798 -0.4556 2.1007 H 0 0 0 0 0 0 2.8103 -0.3694 0.3640 H 0 0 0 0 0 0 -0.9919 -3.5654 1.1762 H 0 0 0 0 0 0 -1.0006 -2.3731 2.4358 H 0 0 0 0 0 0 -2.3223 1.1722 -1.2192 H 0 0 0 0 0 0 -5.2224 -1.7274 0.0283 H 0 0 0 0 0 0 -3.4654 -3.0247 1.1794 H 0 0 0 0 0 0 -4.6037 1.3469 -1.6349 H 0 0 0 0 0 0 1.1867 -2.6434 -0.2199 N 0 3 1 0 0 0 2.1420 -2.3155 -0.2370 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 55 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01850977 > 11_R_22_16_10_12 > 16_S_18_11_15_17 > 18_R_55_16_20_19 > 55_S_18_9_8_56 > 59.8192 > 8.7539e-05 > 1 > 11_R_22_16_10_12 > 16_S_18_11_15_17 > 18_R_55_16_20_19 > 55_S_18_9_8_56 > 11_R_22_16_10_12 > 16_S_18_11_15_17 > 18_R_55_16_20_19 > 55_S_18_9_8_56 > ZINC01850977-348 $$$$ ZINC01851881 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.0097 2.0513 -1.3685 C 0 0 0 0 0 0 -4.5086 1.8050 -1.2769 C 0 0 0 0 0 0 -3.8854 1.4870 -2.2902 O 0 0 0 0 0 0 -3.8579 1.9570 0.0517 C 0 0 0 0 0 0 -4.5998 1.9608 1.2551 C 0 0 0 0 0 0 -3.9362 2.0567 2.4933 C 0 0 0 0 0 0 -2.5324 2.1411 2.5423 C 0 0 0 0 0 0 -1.7715 2.1355 1.3458 C 0 0 0 0 0 0 -2.4502 2.0540 0.1077 C 0 0 0 0 0 0 -0.4133 2.1896 1.4511 N 0 0 0 0 0 0 0.1601 2.6989 2.5797 C 0 0 0 0 0 0 1.4607 3.2604 2.6192 C 0 0 0 0 0 0 1.9922 3.7527 3.8276 C 0 0 0 0 0 0 1.2310 3.7023 5.0096 C 0 0 0 0 0 0 -0.0731 3.1763 4.9788 C 0 0 0 0 0 0 -0.6117 2.6891 3.7729 C 0 0 0 0 0 0 -1.9054 2.2220 3.7631 O 0 0 0 0 0 0 0.4178 1.6463 0.3686 C 0 0 0 0 0 0 0.2325 0.1244 0.2145 C 0 0 0 0 0 0 1.0320 -0.4503 -0.9671 C 0 0 0 0 0 0 1.2710 -2.8102 -0.2067 C 0 0 0 0 0 0 0.8118 -4.2586 -0.4552 C 0 0 0 0 0 0 1.1720 -4.7256 -1.8730 C 0 0 0 0 0 0 0.6253 -3.7301 -2.9061 C 0 0 0 0 0 0 1.0935 -2.2962 -2.6087 C 0 0 0 0 0 0 0.5654 -5.9704 -2.1183 O 0 0 0 0 0 0 -6.2733 2.9885 -0.8787 H 0 0 0 0 0 0 -6.3169 2.1132 -2.4124 H 0 0 0 0 0 0 -6.5587 1.2372 -0.8964 H 0 0 0 0 0 0 -5.6778 1.8828 1.2499 H 0 0 0 0 0 0 -4.5025 2.0614 3.4134 H 0 0 0 0 0 0 -1.9040 2.0657 -0.8222 H 0 0 0 0 0 0 2.0682 3.3559 1.7343 H 0 0 0 0 0 0 2.9839 4.1818 3.8462 H 0 0 0 0 0 0 1.6381 4.0848 5.9352 H 0 0 0 0 0 0 -0.6706 3.1584 5.8785 H 0 0 0 0 0 0 1.4775 1.8214 0.5377 H 0 0 0 0 0 0 0.1951 2.1706 -0.5613 H 0 0 0 0 0 0 0.5283 -0.3473 1.1520 H 0 0 0 0 0 0 -0.8229 -0.1104 0.0753 H 0 0 0 0 0 0 0.7819 0.1375 -1.8527 H 0 0 0 0 0 0 2.1042 -0.3209 -0.8067 H 0 0 0 0 0 0 2.3615 -2.7594 -0.2157 H 0 0 0 0 0 0 0.9543 -2.5154 0.7940 H 0 0 0 0 0 0 -0.2674 -4.3296 -0.3044 H 0 0 0 0 0 0 1.2631 -4.9226 0.2844 H 0 0 0 0 0 0 2.2542 -4.8245 -1.9831 H 0 0 0 0 0 0 -0.4660 -3.7655 -2.9164 H 0 0 0 0 0 0 0.9428 -4.0251 -3.9082 H 0 0 0 0 0 0 0.6462 -1.6217 -3.3412 H 0 0 0 0 0 0 2.1756 -2.2231 -2.7345 H 0 0 0 0 0 0 1.0437 -6.6699 -1.6907 H 0 0 0 0 0 0 0.7142 -1.8801 -1.2304 N 0 3 0 0 0 0 -0.2942 -1.9578 -1.1849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 53 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01851881 > 55.7516 > 7.13674e-05 > 1 > ZINC01851881-349 $$$$ ZINC01851883 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.2724 6.7869 1.3123 C 0 0 0 0 0 0 1.6770 5.5153 0.7194 C 0 0 0 0 0 0 1.8977 5.2414 -0.4619 O 0 0 0 0 0 0 0.8457 4.6534 1.6045 C 0 0 0 0 0 0 0.4676 5.0476 2.9077 C 0 0 0 0 0 0 -0.3457 4.2053 3.6890 C 0 0 0 0 0 0 -0.7916 2.9702 3.1821 C 0 0 0 0 0 0 -0.4166 2.5489 1.8808 C 0 0 0 0 0 0 0.4042 3.4075 1.1091 C 0 0 0 0 0 0 -0.8722 1.3431 1.4275 N 0 0 0 0 0 0 -1.8583 0.6683 2.0895 C 0 0 0 0 0 0 -2.5478 -0.4436 1.5409 C 0 0 0 0 0 0 -3.5532 -1.1028 2.2748 C 0 0 0 0 0 0 -3.8897 -0.6621 3.5669 C 0 0 0 0 0 0 -3.2212 0.4432 4.1222 C 0 0 0 0 0 0 -2.2170 1.1076 3.3925 C 0 0 0 0 0 0 -1.5975 2.1882 3.9724 O 0 0 0 0 0 0 -0.2591 0.7524 0.2329 C 0 0 0 0 0 0 -0.9432 1.2358 -1.0616 C 0 0 0 0 0 0 -0.1417 0.8712 -2.3235 C 0 0 0 0 0 0 -1.9565 1.0221 -4.0211 C 0 0 0 0 0 0 -2.4942 1.8405 -5.2085 C 0 0 0 0 0 0 -1.4720 1.8993 -6.3512 C 0 0 0 0 0 0 -0.1271 2.4223 -5.8301 C 0 0 0 0 0 0 0.3651 1.5914 -4.6320 C 0 0 0 0 0 0 2.8584 6.5548 2.2013 H 0 0 0 0 0 0 2.9276 7.2695 0.5872 H 0 0 0 0 0 0 1.4825 7.4879 1.5807 H 0 0 0 0 0 0 0.7825 5.9935 3.3245 H 0 0 0 0 0 0 -0.6392 4.5079 4.6839 H 0 0 0 0 0 0 0.7117 3.1339 0.1141 H 0 0 0 0 0 0 -2.3313 -0.8173 0.5545 H 0 0 0 0 0 0 -4.0683 -1.9512 1.8477 H 0 0 0 0 0 0 -4.6594 -1.1685 4.1325 H 0 0 0 0 0 0 -3.4779 0.7876 5.1134 H 0 0 0 0 0 0 -0.2666 -0.3368 0.2903 H 0 0 0 0 0 0 0.8050 0.9930 0.2217 H 0 0 0 0 0 0 -1.9498 0.8203 -1.1044 H 0 0 0 0 0 0 -1.0726 2.3177 -1.0200 H 0 0 0 0 0 0 0.8940 1.1750 -2.1583 H 0 0 0 0 0 0 -0.1230 -0.2105 -2.4703 H 0 0 0 0 0 0 -1.8429 -0.0242 -4.3118 H 0 0 0 0 0 0 -2.6973 1.0441 -3.2213 H 0 0 0 0 0 0 -2.7443 2.8524 -4.8844 H 0 0 0 0 0 0 -3.4264 1.4025 -5.5706 H 0 0 0 0 0 0 -1.8404 2.5397 -7.1550 H 0 0 0 0 0 0 -1.3427 0.9069 -6.7876 H 0 0 0 0 0 0 -0.2237 3.4717 -5.5454 H 0 0 0 0 0 0 0.6141 2.3958 -6.6312 H 0 0 0 0 0 0 1.2974 2.0230 -4.2626 H 0 0 0 0 0 0 0.5969 0.5739 -4.9535 H 0 0 0 0 0 0 -0.6500 1.5563 -3.5426 N 0 3 0 0 0 0 -0.8059 2.5214 -3.2828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01851883 > 58.4744 > 8.65771e-05 > 1 > ZINC01851883-350 $$$$ ZINC01852225 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.8564 0.8205 1.7806 C 0 0 0 0 0 0 4.7738 1.9118 0.8220 N 0 0 0 0 0 0 5.7756 2.8385 0.5732 C 0 0 0 0 0 0 7.0592 3.0020 1.1269 C 0 0 0 0 0 0 7.8817 4.0545 0.6877 C 0 0 0 0 0 0 7.4139 4.9386 -0.3013 C 0 0 0 0 0 0 6.1281 4.7726 -0.8528 C 0 0 0 0 0 0 5.2771 3.7194 -0.4341 C 0 0 0 0 0 0 3.9477 3.2897 -0.7846 C 0 0 0 0 0 0 3.6797 2.2056 0.0136 C 0 0 0 0 0 0 2.4528 1.4234 0.0849 C 0 0 0 0 0 0 1.5850 1.5605 1.1887 C 0 0 0 0 0 0 0.3851 0.8254 1.2477 C 0 0 0 0 0 0 0.0458 -0.0525 0.2007 C 0 0 0 0 0 0 0.9089 -0.1973 -0.9021 C 0 0 0 0 0 0 2.1084 0.5389 -0.9587 C 0 0 0 0 0 0 2.9787 3.8885 -1.7643 C 0 0 1 0 0 0 2.3232 3.1119 -2.1609 H 0 0 0 0 0 0 2.1580 5.0284 -1.1458 C 0 0 0 0 0 0 1.2387 7.1855 -1.9545 C 0 0 0 0 0 0 0.6254 7.8995 -3.1723 C 0 0 0 0 0 0 -0.6942 7.2406 -3.5975 C 0 0 0 0 0 0 -0.4836 5.7391 -3.8365 C 0 0 0 0 0 0 0.1450 5.0639 -2.6050 C 0 0 0 0 0 0 3.7053 4.4363 -2.8477 O 0 0 0 0 0 0 4.3239 -0.0557 1.4091 H 0 0 0 0 0 0 5.8956 0.5362 1.9468 H 0 0 0 0 0 0 4.4175 1.1296 2.7294 H 0 0 0 0 0 0 7.4168 2.3252 1.8886 H 0 0 0 0 0 0 8.8703 4.1840 1.1085 H 0 0 0 0 0 0 8.0506 5.7463 -0.6380 H 0 0 0 0 0 0 5.7967 5.4640 -1.6124 H 0 0 0 0 0 0 1.8456 2.2237 2.0015 H 0 0 0 0 0 0 -0.2704 0.9242 2.1018 H 0 0 0 0 0 0 -0.8693 -0.6265 0.2508 H 0 0 0 0 0 0 0.6558 -0.8844 -1.6975 H 0 0 0 0 0 0 2.7731 0.4107 -1.8012 H 0 0 0 0 0 0 1.4873 4.6627 -0.3658 H 0 0 0 0 0 0 2.8488 5.7208 -0.6603 H 0 0 0 0 0 0 0.6031 7.3258 -1.0779 H 0 0 0 0 0 0 2.2016 7.6450 -1.7230 H 0 0 0 0 0 0 1.3294 7.8858 -4.0065 H 0 0 0 0 0 0 0.4549 8.9525 -2.9400 H 0 0 0 0 0 0 -1.0785 7.7162 -4.5019 H 0 0 0 0 0 0 -1.4524 7.3932 -2.8271 H 0 0 0 0 0 0 0.1532 5.5903 -4.7105 H 0 0 0 0 0 0 -1.4379 5.2657 -4.0748 H 0 0 0 0 0 0 0.3178 4.0104 -2.8277 H 0 0 0 0 0 0 -0.5552 5.0941 -1.7678 H 0 0 0 0 0 0 4.3305 3.7847 -3.1520 H 0 0 0 0 0 0 1.4167 5.7328 -2.2173 N 0 3 0 0 0 0 2.0659 5.6461 -2.9957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 51 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01852225 > 17_S_25_19_9_18 > 38.3458 > 4.60659e-05 > 1 > 17_S_25_19_9_18 > 17_S_25_19_9_18 > ZINC01852225-351 $$$$ ZINC01852336 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.3105 5.8454 -2.0073 C 0 0 0 0 0 0 -0.8076 5.7383 -2.3279 C 0 0 0 0 0 0 0.0031 7.4904 -0.7094 C 0 0 0 0 0 0 0.3568 8.5281 -1.7879 C 0 0 0 0 0 0 0.0654 5.0992 -0.0738 C 0 0 0 0 0 0 0.5883 3.7372 -0.5187 C 0 0 0 0 0 0 1.8965 3.6388 -1.0436 C 0 0 0 0 0 0 2.4152 2.3860 -1.4184 C 0 0 0 0 0 0 1.6234 1.2307 -1.2872 C 0 0 0 0 0 0 0.3016 1.3185 -0.7970 C 0 0 0 0 0 0 -0.2150 2.5758 -0.4082 C 0 0 0 0 0 0 -1.4981 2.6953 0.0784 O 0 0 0 0 0 0 -2.3397 1.6345 0.2553 C 0 0 0 0 0 0 -3.4738 1.7908 0.6945 O 0 0 0 0 0 0 -1.8052 0.3108 -0.1256 C 0 0 0 0 0 0 -0.5751 0.1420 -0.6503 C 0 0 0 0 0 0 -0.1196 -1.2224 -0.9611 C 0 0 0 0 0 0 0.1890 -1.5820 -2.2888 C 0 0 0 0 0 0 0.6224 -2.8894 -2.5850 C 0 0 0 0 0 0 0.7501 -3.8533 -1.5536 C 0 0 0 0 0 0 0.4350 -3.4817 -0.2315 C 0 0 0 0 0 0 -0.0004 -2.1770 0.0687 C 0 0 0 0 0 0 1.1671 -5.1505 -1.7507 O 0 0 0 0 0 0 1.4468 -5.5740 -3.0772 C 0 0 0 0 0 0 2.6460 4.7700 -1.2125 O 0 0 0 0 0 0 -2.6148 5.1727 -1.2048 H 0 0 0 0 0 0 -2.6073 6.8583 -1.7346 H 0 0 0 0 0 0 -2.9017 5.5722 -2.8828 H 0 0 0 0 0 0 -0.5743 6.3738 -3.1823 H 0 0 0 0 0 0 -0.5913 4.7264 -2.6734 H 0 0 0 0 0 0 -0.9872 7.6933 -0.2989 H 0 0 0 0 0 0 0.7026 7.6263 0.1176 H 0 0 0 0 0 0 1.3342 8.3356 -2.2324 H 0 0 0 0 0 0 -0.3825 8.5645 -2.5886 H 0 0 0 0 0 0 0.3932 9.5287 -1.3537 H 0 0 0 0 0 0 -0.9292 5.0480 0.3684 H 0 0 0 0 0 0 0.7259 5.4324 0.7285 H 0 0 0 0 0 0 3.4175 2.2903 -1.8132 H 0 0 0 0 0 0 2.0437 0.2759 -1.5702 H 0 0 0 0 0 0 -2.4563 -0.5391 0.0237 H 0 0 0 0 0 0 0.0896 -0.8607 -3.0866 H 0 0 0 0 0 0 0.8486 -3.1313 -3.6121 H 0 0 0 0 0 0 0.5278 -4.2118 0.5598 H 0 0 0 0 0 0 -0.2362 -1.9172 1.0906 H 0 0 0 0 0 0 0.5681 -5.4867 -3.7176 H 0 0 0 0 0 0 2.2702 -5.0059 -3.5119 H 0 0 0 0 0 0 1.7417 -6.6233 -3.0648 H 0 0 0 0 0 0 3.5590 4.5778 -1.4061 H 0 0 0 0 0 0 0.0932 6.0827 -1.1871 N 0 3 0 0 0 0 1.0434 5.9646 -1.5315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01852336 > 28.4243 > 0.000122243 > 1 > ZINC01852336-352 $$$$ ZINC01853556 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 7.3988 6.2345 4.1555 C 0 0 0 0 0 0 6.9418 7.5488 4.3622 C 0 0 0 0 0 0 6.0729 8.1417 3.4283 C 0 0 0 0 0 0 5.6550 7.4192 2.2937 C 0 0 0 0 0 0 6.0824 6.0851 2.0901 C 0 0 0 0 0 0 6.9737 5.5095 3.0253 C 0 0 0 0 0 0 5.6069 5.3043 0.9219 C 0 0 0 0 0 0 5.5040 5.8196 -0.3282 C 0 0 0 0 0 0 4.8096 5.0439 -1.4430 C 0 0 0 0 0 0 3.3062 4.8357 -1.1823 C 0 0 0 0 0 0 3.4955 3.8935 1.1388 C 0 0 0 0 0 0 5.0291 3.9331 1.2559 C 0 0 0 0 0 0 1.5657 3.3271 -0.2975 C 0 0 0 0 0 0 1.3518 1.8242 -0.0233 C 0 0 0 0 0 0 -0.1212 1.4076 -0.0578 C 0 0 0 0 0 0 -0.0985 -0.1107 -0.2605 C 0 0 0 0 0 0 1.2506 -0.4367 -0.9181 C 0 0 0 0 0 0 1.9937 0.8961 -1.0625 C 0 0 0 0 0 0 5.8618 7.2196 -0.6648 C 0 0 0 0 0 0 6.5857 7.5131 -1.8437 C 0 0 0 0 0 0 6.9009 8.8444 -2.1863 C 0 0 0 0 0 0 6.4979 9.8997 -1.3448 C 0 0 0 0 0 0 5.7961 9.6195 -0.1575 C 0 0 0 0 0 0 5.4897 8.2881 0.1854 C 0 0 0 0 0 0 4.8573 8.0320 1.3688 O 0 0 0 0 0 0 7.6372 9.1232 -3.4090 C 0 0 0 0 0 0 8.2205 9.3405 -4.3824 N 0 0 0 0 0 0 8.0797 5.7842 4.8647 H 0 0 0 0 0 0 7.2691 8.1073 5.2282 H 0 0 0 0 0 0 5.7394 9.1592 3.5735 H 0 0 0 0 0 0 7.3465 4.5057 2.8833 H 0 0 0 0 0 0 4.9288 5.5643 -2.3936 H 0 0 0 0 0 0 5.3118 4.0862 -1.5863 H 0 0 0 0 0 0 2.8464 4.6256 -2.1498 H 0 0 0 0 0 0 2.8468 5.7592 -0.8231 H 0 0 0 0 0 0 3.0576 4.7914 1.5806 H 0 0 0 0 0 0 3.1487 3.0634 1.7543 H 0 0 0 0 0 0 5.3091 3.6437 2.2691 H 0 0 0 0 0 0 5.4855 3.1778 0.6149 H 0 0 0 0 0 0 1.1371 3.5500 -1.2765 H 0 0 0 0 0 0 0.9995 3.9313 0.4145 H 0 0 0 0 0 0 1.7341 1.5542 0.9622 H 0 0 0 0 0 0 -0.6309 1.8723 -0.9040 H 0 0 0 0 0 0 -0.6640 1.6927 0.8451 H 0 0 0 0 0 0 -0.1743 -0.6227 0.7005 H 0 0 0 0 0 0 -0.9413 -0.4466 -0.8674 H 0 0 0 0 0 0 1.8133 -1.1231 -0.2828 H 0 0 0 0 0 0 1.1223 -0.9295 -1.8836 H 0 0 0 0 0 0 3.0687 0.7727 -0.9246 H 0 0 0 0 0 0 1.8305 1.2822 -2.0706 H 0 0 0 0 0 0 6.9117 6.7149 -2.4955 H 0 0 0 0 0 0 6.7373 10.9233 -1.6002 H 0 0 0 0 0 0 5.5064 10.4261 0.5009 H 0 0 0 0 0 0 3.0048 3.7084 -0.2561 N 0 3 1 0 0 0 3.4925 2.9072 -0.6323 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 54 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 54 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 26 27 3 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01853556 > 54_R_13_10_11_55 > 85.8474 > 7.70957e-05 > 1 > 54_R_13_10_11_55 > 54_R_13_10_11_55 > ZINC01853556-353 $$$$ ZINC01854208 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.1192 -1.5711 1.8402 C 0 0 0 0 0 0 -1.2880 -0.7314 0.5553 C 0 0 2 0 0 0 -1.4323 -1.4047 -0.2928 H 0 0 0 0 0 0 0.0091 0.0321 0.2568 C 0 0 0 0 0 0 1.2019 -0.6909 0.0361 C 0 0 0 0 0 0 2.4263 -0.0267 -0.2211 C 0 0 0 0 0 0 2.4570 1.3845 -0.2666 C 0 0 0 0 0 0 1.2594 2.1120 -0.0662 C 0 0 0 0 0 0 0.0453 1.4426 0.1844 C 0 0 0 0 0 0 -1.2284 2.2378 0.3434 C 0 0 0 0 0 0 -2.4277 1.4019 -0.1052 C 0 0 0 0 0 0 -3.7698 -0.6048 0.4053 C 0 0 0 0 0 0 -4.9706 -0.0324 1.1814 C 0 0 0 0 0 0 -6.2252 -0.8358 0.9126 C 0 0 0 0 0 0 -7.0507 -0.5163 -0.1866 C 0 0 0 0 0 0 -8.2065 -1.2768 -0.4481 C 0 0 0 0 0 0 -8.5443 -2.3586 0.3876 C 0 0 0 0 0 0 -7.7251 -2.6772 1.4877 C 0 0 0 0 0 0 -6.5689 -1.9180 1.7509 C 0 0 0 0 0 0 -9.6397 -3.0838 0.1354 N 0 0 0 0 0 0 3.6775 1.9746 -0.5173 O 0 0 0 0 0 0 3.7602 3.3914 -0.5531 C 0 0 0 0 0 0 3.6204 -0.6820 -0.4352 O 0 0 0 0 0 0 3.6480 -2.1003 -0.3855 C 0 0 0 0 0 0 -0.8906 -0.9401 2.7005 H 0 0 0 0 0 0 -2.0042 -2.1569 2.0866 H 0 0 0 0 0 0 -0.3010 -2.2862 1.7476 H 0 0 0 0 0 0 1.1697 -1.7687 0.0683 H 0 0 0 0 0 0 1.2579 3.1907 -0.1113 H 0 0 0 0 0 0 -1.3284 2.5509 1.3840 H 0 0 0 0 0 0 -1.1692 3.1495 -0.2546 H 0 0 0 0 0 0 -2.3473 1.1774 -1.1711 H 0 0 0 0 0 0 -3.3344 1.9937 0.0221 H 0 0 0 0 0 0 -3.9776 -0.6152 -0.6667 H 0 0 0 0 0 0 -3.6652 -1.6528 0.6889 H 0 0 0 0 0 0 -4.7753 -0.0385 2.2552 H 0 0 0 0 0 0 -5.1692 1.0052 0.9110 H 0 0 0 0 0 0 -6.8138 0.3110 -0.8396 H 0 0 0 0 0 0 -8.8305 -1.0233 -1.2934 H 0 0 0 0 0 0 -7.9778 -3.5042 2.1362 H 0 0 0 0 0 0 -5.9580 -2.1793 2.6026 H 0 0 0 0 0 0 -9.9689 -3.7824 0.7872 H 0 0 0 0 0 0 -10.3061 -2.8012 -0.5699 H 0 0 0 0 0 0 3.1453 3.8071 -1.3522 H 0 0 0 0 0 0 3.4665 3.8331 0.4000 H 0 0 0 0 0 0 4.7921 3.6848 -0.7466 H 0 0 0 0 0 0 4.6661 -2.4445 -0.5677 H 0 0 0 0 0 0 3.3464 -2.4717 0.5947 H 0 0 0 0 0 0 3.0107 -2.5393 -1.1541 H 0 0 0 0 0 0 -2.5046 0.1359 0.6706 N 0 3 1 0 0 0 -2.5201 0.4130 1.6415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 50 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01854208 > 2_R_50_4_1_3 > 50_R_2_11_12_51 > 40.5762 > 7.49415e-05 > 1 > 2_R_50_4_1_3 > 50_R_2_11_12_51 > 2_R_50_4_1_3 > 50_R_2_11_12_51 > ZINC01854208-354 $$$$ ZINC01855833 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.5358 4.9583 4.9871 C 0 0 0 0 0 0 -0.5538 3.9920 4.7032 C 0 0 0 0 0 0 -0.5921 3.2810 3.4880 C 0 0 0 0 0 0 -1.6123 3.5270 2.5395 C 0 0 0 0 0 0 -2.5925 4.5032 2.8361 C 0 0 0 0 0 0 -2.5554 5.2129 4.0520 C 0 0 0 0 0 0 -1.6472 2.8440 1.3673 N 0 0 0 0 0 0 -1.3904 1.4050 1.2980 C 0 0 0 0 0 0 -0.5084 1.0429 0.0922 C 0 0 0 0 0 0 -1.2525 3.0694 -1.0773 C 0 0 0 0 0 0 -2.1275 3.4561 0.1281 C 0 0 0 0 0 0 -0.3163 1.1596 -2.3675 C 0 0 0 0 0 0 -1.1448 1.2526 -3.6626 C 0 0 0 0 0 0 -0.3703 0.7388 -4.8840 C 0 0 0 0 0 0 -1.1817 0.8642 -6.1854 C 0 0 0 0 0 0 -0.4184 0.4145 -7.3466 N 0 0 0 0 0 0 -0.6364 -0.7673 -8.0504 C 0 0 0 0 0 0 0.2660 -0.7372 -9.0945 C 0 0 0 0 0 0 0.3186 -1.7937 -10.0140 C 0 0 0 0 0 0 -0.5848 -2.8553 -9.7977 C 0 0 0 0 0 0 -1.4696 -2.7984 -8.6959 C 0 0 0 0 0 0 -1.5033 -1.7700 -7.8156 N 0 0 0 0 0 0 1.0065 0.4065 -9.0452 O 0 0 0 0 0 0 0.5968 1.1412 -7.9701 C 0 0 0 0 0 0 1.0562 2.2289 -7.6274 O 0 0 0 0 0 0 -1.5074 5.5034 5.9206 H 0 0 0 0 0 0 0.2325 3.7991 5.4191 H 0 0 0 0 0 0 0.1880 2.5609 3.2953 H 0 0 0 0 0 0 -3.3979 4.7117 2.1482 H 0 0 0 0 0 0 -3.3130 5.9520 4.2706 H 0 0 0 0 0 0 -2.3516 0.8929 1.2262 H 0 0 0 0 0 0 -0.9332 1.0295 2.2143 H 0 0 0 0 0 0 -0.4232 -0.0432 0.0272 H 0 0 0 0 0 0 0.5012 1.4303 0.2436 H 0 0 0 0 0 0 -0.2761 3.5498 -0.9865 H 0 0 0 0 0 0 -1.7107 3.4656 -1.9834 H 0 0 0 0 0 0 -2.1340 4.5445 0.2171 H 0 0 0 0 0 0 -3.1636 3.1544 -0.0357 H 0 0 0 0 0 0 0.6053 1.7386 -2.4574 H 0 0 0 0 0 0 -0.0093 0.1193 -2.2426 H 0 0 0 0 0 0 -2.0667 0.6775 -3.5606 H 0 0 0 0 0 0 -1.4410 2.2835 -3.8583 H 0 0 0 0 0 0 0.5620 1.2985 -4.9823 H 0 0 0 0 0 0 -0.0892 -0.3056 -4.7357 H 0 0 0 0 0 0 -2.1042 0.2854 -6.1167 H 0 0 0 0 0 0 -1.4798 1.9010 -6.3508 H 0 0 0 0 0 0 1.0129 -1.7942 -10.8417 H 0 0 0 0 0 0 -0.6037 -3.7039 -10.4666 H 0 0 0 0 0 0 -2.1669 -3.6034 -8.5157 H 0 0 0 0 0 0 -1.0744 1.5954 -1.1655 N 0 3 0 0 0 0 -2.0023 1.2030 -1.2329 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 50 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01855833 > 38.5975 > 9.68565e-05 > 1 > ZINC01855833-355 $$$$ ZINC01860447 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.8621 9.9104 -1.9721 C 0 0 0 0 0 0 3.8110 8.8189 -1.9671 C 0 0 0 0 0 0 3.8913 7.7657 -1.0311 C 0 0 0 0 0 0 2.9179 6.7469 -1.0293 C 0 0 0 0 0 0 1.8696 6.7843 -1.9696 C 0 0 0 0 0 0 1.7849 7.8310 -2.9090 C 0 0 0 0 0 0 2.7588 8.8490 -2.9069 C 0 0 0 0 0 0 0.6017 5.5199 -1.9291 S 0 0 0 0 0 0 1.1982 4.2712 -1.4317 O 0 0 0 0 0 0 -0.1009 5.4963 -3.2222 O 0 0 0 0 0 0 -0.6313 6.0389 -0.6518 C 0 0 1 0 0 0 -0.2272 5.8744 0.3460 H 0 0 0 0 0 0 -1.1490 7.4563 -0.8429 C 0 0 0 0 0 0 -0.4737 8.6714 -0.6185 C 0 0 0 0 0 0 -1.1748 9.8760 -0.8451 C 0 0 0 0 0 0 -2.5255 9.8580 -1.2675 C 0 0 0 0 0 0 -3.2019 8.6339 -1.4632 C 0 0 0 0 0 0 -2.4891 7.4440 -1.2390 C 0 0 0 0 0 0 -2.9162 6.0587 -1.3221 C 0 0 0 0 0 0 -1.9056 5.2597 -0.9576 C 0 0 0 0 0 0 -1.9601 3.7358 -1.0480 C 0 0 1 0 0 0 -1.3271 3.4293 -1.8830 H 0 0 0 0 0 0 -4.0644 4.1095 -2.3698 C 0 0 0 0 0 0 -4.2287 5.5655 -1.8842 C 0 0 0 0 0 0 -1.4494 3.0627 0.2418 C 0 0 0 0 0 0 -1.4890 1.5468 0.1818 C 0 0 0 0 0 0 -0.4127 0.7792 -0.0457 C 0 0 0 0 0 0 5.6845 9.6387 -2.6347 H 0 0 0 0 0 0 4.4430 10.8561 -2.3177 H 0 0 0 0 0 0 5.2672 10.0699 -0.9722 H 0 0 0 0 0 0 4.7022 7.7340 -0.3163 H 0 0 0 0 0 0 2.9787 5.9355 -0.3184 H 0 0 0 0 0 0 0.9732 7.8518 -3.6224 H 0 0 0 0 0 0 2.6961 9.6506 -3.6299 H 0 0 0 0 0 0 0.5547 8.6999 -0.2857 H 0 0 0 0 0 0 -0.6764 10.8232 -0.6907 H 0 0 0 0 0 0 -3.0457 10.7913 -1.4328 H 0 0 0 0 0 0 -4.2375 8.6220 -1.7709 H 0 0 0 0 0 0 -3.5023 4.0930 -3.3064 H 0 0 0 0 0 0 -5.0404 3.6709 -2.5835 H 0 0 0 0 0 0 -4.5093 6.1889 -2.7353 H 0 0 0 0 0 0 -5.0125 5.6768 -1.1336 H 0 0 0 0 0 0 -2.0196 3.3918 1.1122 H 0 0 0 0 0 0 -0.4177 3.3644 0.4308 H 0 0 0 0 0 0 -2.4435 1.0641 0.3406 H 0 0 0 0 0 0 -0.4872 -0.2998 -0.0718 H 0 0 0 0 0 0 0.5676 1.2087 -0.2084 H 0 0 0 0 0 0 -3.3433 3.2814 -1.3675 N 0 3 0 0 0 0 -3.8819 3.2887 -0.5138 H 0 0 0 0 0 0 -3.2837 2.3291 -1.7022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 21 48 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 48 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC01860447 > 11_S_8_20_13_12 > 21_R_48_20_25_22 > 44.3439 > 7.90331e-05 > 1 > 11_S_8_20_13_12 > 21_R_48_20_25_22 > 11_S_8_20_13_12 > 21_R_48_20_25_22 > ZINC01860447-356 $$$$ ZINC01860457 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.1172 -0.0301 -2.1949 C 0 0 0 0 0 0 1.2589 0.3196 -0.7023 C 0 0 1 0 0 0 0.5247 -0.2757 -0.1581 H 0 0 0 0 0 0 2.6212 -0.0286 -0.1272 C 0 0 0 0 0 0 3.8141 0.2811 -0.8213 C 0 0 0 0 0 0 5.0650 -0.0287 -0.2533 C 0 0 0 0 0 0 5.1339 -0.6449 1.0099 C 0 0 0 0 0 0 3.9513 -0.9526 1.7074 C 0 0 0 0 0 0 2.6994 -0.6442 1.1422 C 0 0 0 0 0 0 -0.4028 2.1622 -0.3049 C 0 0 2 0 0 0 -1.0790 1.4900 -0.8389 H 0 0 0 0 0 0 -0.6301 3.5908 -0.8185 C 0 0 0 0 0 0 -1.8263 4.1225 -0.0232 C 0 0 0 0 0 0 -1.9262 3.2623 1.2467 C 0 0 0 0 0 0 -0.7701 2.2477 1.1915 C 0 0 1 0 0 0 -1.0997 0.9448 1.7978 C 0 0 0 0 0 0 -1.3168 -0.1496 2.2931 C 0 0 0 0 0 0 -1.5298 -1.4606 2.8814 C 0 0 0 0 0 0 -2.7574 -2.1408 2.6718 C 0 0 0 0 0 0 -2.9732 -3.4224 3.2290 C 0 0 0 0 0 0 -1.9373 -3.9888 3.9883 C 0 0 0 0 0 0 -0.7443 -3.3280 4.1938 C 0 0 0 0 0 0 -0.5037 -2.0548 3.6540 C 0 0 0 0 0 0 0.0754 -4.0942 4.9564 O 0 0 0 0 0 0 -0.6473 -5.2667 5.2390 C 0 0 0 0 0 0 -1.9045 -5.1903 4.6160 O 0 0 0 0 0 0 0.3773 2.7936 1.8235 O 0 0 0 0 0 0 1.7920 0.5447 -2.8294 H 0 0 0 0 0 0 1.3346 -1.0865 -2.3627 H 0 0 0 0 0 0 0.1030 0.1458 -2.5548 H 0 0 0 0 0 0 3.7970 0.7521 -1.7932 H 0 0 0 0 0 0 5.9774 0.2016 -0.7865 H 0 0 0 0 0 0 6.0953 -0.8855 1.4430 H 0 0 0 0 0 0 4.0087 -1.4296 2.6764 H 0 0 0 0 0 0 1.8052 -0.8924 1.6970 H 0 0 0 0 0 0 0.2345 4.2211 -0.6008 H 0 0 0 0 0 0 -0.8011 3.6321 -1.8955 H 0 0 0 0 0 0 -2.7442 4.0312 -0.6068 H 0 0 0 0 0 0 -1.7046 5.1808 0.2145 H 0 0 0 0 0 0 -2.8929 2.7527 1.2383 H 0 0 0 0 0 0 -1.9122 3.8684 2.1543 H 0 0 0 0 0 0 -3.5426 -1.6849 2.0858 H 0 0 0 0 0 0 -3.9027 -3.9529 3.0809 H 0 0 0 0 0 0 0.4372 -1.5570 3.8353 H 0 0 0 0 0 0 -0.1039 -6.1351 4.8638 H 0 0 0 0 0 0 -0.7794 -5.3661 6.3176 H 0 0 0 0 0 0 0.1001 3.2617 2.6050 H 0 0 0 0 0 0 1.0087 1.7511 -0.4492 N 0 3 0 0 0 0 1.4966 2.3236 -1.1174 H 0 0 0 0 0 0 1.3623 1.9823 0.4799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 10 48 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 3 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC01860457 > 2_S_48_4_1_3 > 10_R_48_15_12_11 > 15_R_27_10_16_14 > 25.5137 > 0.000135979 > 1 > 2_S_48_4_1_3 > 10_R_48_15_12_11 > 15_R_27_10_16_14 > 2_S_48_4_1_3 > 10_R_48_15_12_11 > 15_R_27_10_16_14 > ZINC01860457-357 $$$$ ZINC01868143 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.2793 -5.4996 -0.7643 C 0 0 0 0 0 0 -2.8581 -4.6194 0.1883 O 0 0 0 0 0 0 -2.6811 -3.2647 0.0178 C 0 0 0 0 0 0 -3.2991 -2.4202 0.9614 C 0 0 0 0 0 0 -3.1751 -1.0209 0.8700 C 0 0 0 0 0 0 -2.4194 -0.4495 -0.1734 C 0 0 0 0 0 0 -1.7994 -1.2831 -1.1266 C 0 0 0 0 0 0 -1.9276 -2.6829 -1.0322 C 0 0 0 0 0 0 -2.2905 1.0132 -0.2728 C 0 0 0 0 0 0 -3.4058 1.7529 -0.4388 C 0 0 0 0 0 0 -3.3856 3.2290 -0.5111 C 0 0 0 0 0 0 -4.3885 3.9018 -0.7215 O 0 0 0 0 0 0 -2.1660 3.8226 -0.3531 O 0 0 0 0 0 0 -1.0044 3.1173 -0.1285 C 0 0 0 0 0 0 -1.0006 1.7050 -0.0924 C 0 0 0 0 0 0 0.2161 1.0219 0.1252 C 0 0 0 0 0 0 1.4189 1.7370 0.2748 C 0 0 0 0 0 0 1.4138 3.1438 0.2294 C 0 0 0 0 0 0 0.1980 3.8409 0.0491 C 0 0 0 0 0 0 0.1638 5.3659 0.0539 C 0 0 0 0 0 0 1.1586 5.7128 -2.1930 C 0 0 0 0 0 0 0.8743 6.1931 -3.6274 C 0 0 0 0 0 0 0.4168 7.6579 -3.6430 C 0 0 0 0 0 0 -0.7826 7.8483 -2.7046 C 0 0 0 0 0 0 -0.4639 7.3405 -1.2874 C 0 0 0 0 0 0 2.5863 3.8319 0.3432 O 0 0 0 0 0 0 -2.6718 -5.3180 -1.7657 H 0 0 0 0 0 0 -1.1922 -5.4117 -0.7795 H 0 0 0 0 0 0 -2.5223 -6.5281 -0.4974 H 0 0 0 0 0 0 -3.8768 -2.8566 1.7636 H 0 0 0 0 0 0 -3.6585 -0.3957 1.6067 H 0 0 0 0 0 0 -1.2275 -0.8550 -1.9368 H 0 0 0 0 0 0 -1.4409 -3.2912 -1.7791 H 0 0 0 0 0 0 -4.3689 1.2722 -0.5392 H 0 0 0 0 0 0 0.2418 -0.0574 0.1769 H 0 0 0 0 0 0 2.3387 1.1881 0.4242 H 0 0 0 0 0 0 -0.6613 5.6731 0.6988 H 0 0 0 0 0 0 1.0601 5.7865 0.5124 H 0 0 0 0 0 0 2.0208 6.2431 -1.7836 H 0 0 0 0 0 0 1.4325 4.6573 -2.2245 H 0 0 0 0 0 0 0.1116 5.5635 -4.0891 H 0 0 0 0 0 0 1.7697 6.0798 -4.2417 H 0 0 0 0 0 0 0.1532 7.9603 -4.6583 H 0 0 0 0 0 0 1.2379 8.3081 -3.3350 H 0 0 0 0 0 0 -1.6524 7.3237 -3.1049 H 0 0 0 0 0 0 -1.0591 8.9039 -2.6687 H 0 0 0 0 0 0 -1.3536 7.4453 -0.6634 H 0 0 0 0 0 0 0.3127 7.9601 -0.8343 H 0 0 0 0 0 0 3.3286 3.2903 0.5860 H 0 0 0 0 0 0 -0.0235 5.9199 -1.3104 N 0 3 0 0 0 0 -0.7890 5.3953 -1.7114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 50 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01868143 > 34.6091 > 5.08875e-05 > 1 > ZINC01868143-358 $$$$ ZINC01871606 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.9348 8.9438 -1.4536 C 0 0 0 0 0 0 3.3206 8.5962 -2.0291 C 0 0 0 0 0 0 4.4413 10.7626 -1.3857 C 0 0 0 0 0 0 4.4456 11.3341 -2.8134 C 0 0 0 0 0 0 4.7665 8.7362 0.0076 C 0 0 0 0 0 0 5.2854 7.3098 -0.0754 C 0 0 0 0 0 0 4.6966 6.2978 0.7117 C 0 0 0 0 0 0 5.1708 4.9729 0.6395 C 0 0 0 0 0 0 6.2489 4.6652 -0.2171 C 0 0 0 0 0 0 6.8410 5.6691 -1.0046 C 0 0 0 0 0 0 6.3575 6.9893 -0.9394 C 0 0 0 0 0 0 6.9044 7.9575 -1.7340 O 0 0 0 0 0 0 4.5926 4.0273 1.3992 N 0 0 0 0 0 0 4.5657 2.6761 1.3511 C 0 0 0 0 0 0 4.3097 2.0306 0.1308 C 0 0 0 0 0 0 4.2561 0.6276 0.1060 C 0 0 0 0 0 0 4.4374 -0.1337 1.1983 N 0 0 0 0 0 0 4.6841 0.4667 2.3822 C 0 0 0 0 0 0 4.7588 1.8827 2.5081 C 0 0 0 0 0 0 5.0326 2.4591 3.7696 C 0 0 0 0 0 0 5.2177 1.6417 4.9001 C 0 0 0 0 0 0 5.1386 0.2356 4.7970 C 0 0 0 0 0 0 4.8735 -0.3277 3.5300 C 0 0 0 0 0 0 5.3169 -0.5535 5.8872 N 0 0 0 0 0 0 5.5815 -1.9874 5.7916 C 0 0 0 0 0 0 5.2530 -0.0481 7.2565 C 0 0 0 0 0 0 1.8411 8.6739 -0.4017 H 0 0 0 0 0 0 1.6957 10.0025 -1.5573 H 0 0 0 0 0 0 1.1580 8.3951 -1.9887 H 0 0 0 0 0 0 3.3417 8.8402 -3.0916 H 0 0 0 0 0 0 3.4602 7.5146 -1.9930 H 0 0 0 0 0 0 3.5898 11.1506 -0.8248 H 0 0 0 0 0 0 5.3313 11.1398 -0.8787 H 0 0 0 0 0 0 3.5202 11.1207 -3.3493 H 0 0 0 0 0 0 4.5470 12.4204 -2.7876 H 0 0 0 0 0 0 5.2787 10.9478 -3.4024 H 0 0 0 0 0 0 3.8976 8.8047 0.6630 H 0 0 0 0 0 0 5.5553 9.3263 0.4772 H 0 0 0 0 0 0 3.8744 6.5338 1.3724 H 0 0 0 0 0 0 6.6319 3.6555 -0.2730 H 0 0 0 0 0 0 7.6604 5.4027 -1.6572 H 0 0 0 0 0 0 7.7189 7.6706 -2.1370 H 0 0 0 0 0 0 4.1923 4.3710 2.2601 H 0 0 0 0 0 0 4.1419 2.5881 -0.7779 H 0 0 0 0 0 0 4.0569 0.1016 -0.8164 H 0 0 0 0 0 0 5.1219 3.5267 3.8851 H 0 0 0 0 0 0 5.4390 2.1123 5.8469 H 0 0 0 0 0 0 4.7962 -1.3945 3.4045 H 0 0 0 0 0 0 6.2971 -2.1975 4.9954 H 0 0 0 0 0 0 6.0049 -2.3882 6.7134 H 0 0 0 0 0 0 4.6605 -2.5318 5.5793 H 0 0 0 0 0 0 4.4294 0.6577 7.3720 H 0 0 0 0 0 0 5.0887 -0.8485 7.9792 H 0 0 0 0 0 0 6.1825 0.4577 7.5202 H 0 0 0 0 0 0 4.4603 9.2744 -1.3431 N 0 3 0 0 0 0 5.2979 8.9898 -1.8499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 55 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 55 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01871606 > -13.0571 > 8.61842e-05 > 1 > ZINC01871606-359 $$$$ ZINC01875224 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.8690 1.8040 5.2413 C 0 0 0 0 0 0 -1.9582 1.2533 4.5425 C 0 0 0 0 0 0 -1.8414 0.9589 3.1700 C 0 0 0 0 0 0 -0.6287 1.2032 2.4782 C 0 0 0 0 0 0 0.4515 1.7750 3.1917 C 0 0 0 0 0 0 0.3346 2.0692 4.5639 C 0 0 0 0 0 0 -0.4879 0.8887 0.9843 C 0 0 0 0 0 0 0.7961 0.0393 0.7053 C 0 0 0 0 0 0 1.0008 -0.2592 -0.7248 C 0 0 0 0 0 0 0.9461 -0.2980 -1.9424 C 0 0 0 0 0 0 0.6354 -0.1287 -3.3676 C 0 0 0 0 0 0 -1.8516 -0.0532 -3.2439 C 0 0 0 0 0 0 -3.0706 0.8852 -3.2352 C 0 0 0 0 0 0 -3.0583 1.6627 -4.4254 O 0 0 0 0 0 0 -1.9108 2.4943 -4.5316 C 0 0 0 0 0 0 -0.6533 1.6069 -4.5829 C 0 0 0 0 0 0 -0.5388 2.2097 0.1898 C 0 0 0 0 0 0 0.6327 2.9273 -0.1560 C 0 0 0 0 0 0 0.5527 4.1251 -0.8929 C 0 0 0 0 0 0 -0.7007 4.6361 -1.2762 C 0 0 0 0 0 0 -1.8749 3.9513 -0.9145 C 0 0 0 0 0 0 -1.7917 2.7486 -0.1867 C 0 0 0 0 0 0 -1.5387 0.0369 0.5480 O 0 0 0 0 0 0 -0.9602 2.0328 6.2939 H 0 0 0 0 0 0 -2.8876 1.0635 5.0608 H 0 0 0 0 0 0 -2.7052 0.5578 2.6611 H 0 0 0 0 0 0 1.3808 2.0064 2.6941 H 0 0 0 0 0 0 1.1669 2.5051 5.0985 H 0 0 0 0 0 0 0.7563 -0.9079 1.2451 H 0 0 0 0 0 0 1.7000 0.5383 1.0511 H 0 0 0 0 0 0 1.4887 0.3688 -3.8316 H 0 0 0 0 0 0 0.4917 -1.0965 -3.8512 H 0 0 0 0 0 0 -1.9481 -0.7697 -4.0619 H 0 0 0 0 0 0 -1.8401 -0.6311 -2.3178 H 0 0 0 0 0 0 -3.0709 1.5316 -2.3575 H 0 0 0 0 0 0 -3.9931 0.3045 -3.1997 H 0 0 0 0 0 0 -1.8693 3.1941 -3.6961 H 0 0 0 0 0 0 -1.9887 3.0913 -5.4410 H 0 0 0 0 0 0 0.2352 2.2391 -4.6280 H 0 0 0 0 0 0 -0.6631 1.0050 -5.4938 H 0 0 0 0 0 0 1.6070 2.5777 0.1510 H 0 0 0 0 0 0 1.4541 4.6704 -1.1378 H 0 0 0 0 0 0 -0.7620 5.5731 -1.8128 H 0 0 0 0 0 0 -2.8415 4.3639 -1.1696 H 0 0 0 0 0 0 -2.7022 2.2471 0.1118 H 0 0 0 0 0 0 -1.5951 -0.6637 1.1837 H 0 0 0 0 0 0 -0.5878 0.7199 -3.3944 N 0 3 0 0 0 0 -0.5242 1.3284 -2.5847 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01875224 > 36.4685 > 0.000121322 > 1 > ZINC01875224-360 $$$$ ZINC01876143 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.4391 7.8558 -0.7912 C 0 0 0 0 0 0 1.9839 6.5446 -1.3175 C 0 0 0 0 0 0 1.7953 6.2785 -2.6264 N 0 0 0 0 0 0 2.2504 5.1387 -3.1777 C 0 0 0 0 0 0 2.0378 4.9062 -4.5517 C 0 0 0 0 0 0 2.5060 3.7349 -5.1748 C 0 0 0 0 0 0 3.2050 2.7738 -4.4246 C 0 0 0 0 0 0 3.4292 2.9814 -3.0505 C 0 0 0 0 0 0 2.9452 4.1569 -2.4250 C 0 0 0 0 0 0 3.1229 4.4450 -1.0318 C 0 0 0 0 0 0 2.6453 5.6518 -0.4719 N 0 0 0 0 0 0 2.9505 5.6736 0.8738 C 0 0 0 0 0 0 2.7271 6.5891 1.9231 C 0 0 0 0 0 0 3.1587 6.2712 3.2251 C 0 0 0 0 0 0 3.8041 5.0452 3.4806 C 0 0 0 0 0 0 4.0326 4.1285 2.4349 C 0 0 0 0 0 0 3.6225 4.4367 1.1156 C 0 0 0 0 0 0 3.7769 3.6195 -0.0507 C 0 0 0 0 0 0 4.3305 2.3197 -0.1537 N 0 0 0 0 0 0 5.5561 1.9675 0.2571 C 0 0 0 0 0 0 6.3519 2.7237 0.8119 O 0 0 0 0 0 0 6.0112 0.5327 0.0189 C 0 0 0 0 0 0 8.3786 0.5244 -0.7485 C 0 0 0 0 0 0 9.8360 0.6430 -0.2695 C 0 0 0 0 0 0 10.2044 -0.5088 0.6768 C 0 0 0 0 0 0 9.2063 -0.5790 1.8417 C 0 0 0 0 0 0 7.7570 -0.6737 1.3318 C 0 0 0 0 0 0 0.6975 7.6752 -0.0133 H 0 0 0 0 0 0 2.2446 8.4675 -0.3859 H 0 0 0 0 0 0 0.9564 8.4242 -1.5869 H 0 0 0 0 0 0 1.5071 5.6438 -5.1368 H 0 0 0 0 0 0 2.3305 3.5813 -6.2302 H 0 0 0 0 0 0 3.5691 1.8795 -4.9100 H 0 0 0 0 0 0 3.9806 2.2245 -2.5299 H 0 0 0 0 0 0 2.2253 7.5285 1.7541 H 0 0 0 0 0 0 2.9877 6.9685 4.0332 H 0 0 0 0 0 0 4.1246 4.8092 4.4851 H 0 0 0 0 0 0 4.5263 3.1956 2.6538 H 0 0 0 0 0 0 3.7693 1.6548 -0.6645 H 0 0 0 0 0 0 5.3926 -0.1218 0.6352 H 0 0 0 0 0 0 5.8542 0.2446 -1.0219 H 0 0 0 0 0 0 8.2640 -0.3589 -1.3797 H 0 0 0 0 0 0 8.1315 1.3899 -1.3663 H 0 0 0 0 0 0 9.9857 1.5988 0.2367 H 0 0 0 0 0 0 10.5115 0.6484 -1.1271 H 0 0 0 0 0 0 11.2185 -0.3727 1.0579 H 0 0 0 0 0 0 10.2094 -1.4543 0.1310 H 0 0 0 0 0 0 9.3215 0.3013 2.4773 H 0 0 0 0 0 0 9.4362 -1.4383 2.4746 H 0 0 0 0 0 0 7.0766 -0.6515 2.1852 H 0 0 0 0 0 0 7.5990 -1.6274 0.8247 H 0 0 0 0 0 0 7.4419 0.4436 0.4038 N 0 3 0 0 0 0 7.5554 1.3174 0.9187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01876143 > 38.1789 > 7.46896e-05 > 1 > ZINC01876143-361 $$$$ ZINC01886854 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.6094 13.9863 6.5599 C 0 0 0 0 0 0 -1.7316 14.1356 5.0388 C 0 0 0 0 0 0 -2.0478 12.8038 4.3414 C 0 0 0 0 0 0 -2.1699 12.9575 2.8131 C 0 0 0 0 0 0 -3.1659 11.9453 0.7918 C 0 0 0 0 0 0 -3.7035 10.6464 0.1641 C 0 0 0 0 0 0 -2.6164 9.5611 0.0693 C 0 0 0 0 0 0 -1.9886 9.3637 1.4647 C 0 0 0 0 0 0 -1.4871 10.6852 2.0689 C 0 0 0 0 0 0 -3.1967 8.2581 -0.5262 C 0 0 0 0 0 0 -2.1801 7.2975 -0.7731 O 0 0 0 0 0 0 -1.9405 6.3046 0.1165 C 0 0 0 0 0 0 -2.5586 6.2055 1.1783 O 0 0 0 0 0 0 -0.8266 5.4070 -0.3157 C 0 0 0 0 0 0 -0.5248 5.2865 -1.6934 C 0 0 0 0 0 0 0.5126 4.4480 -2.1365 C 0 0 0 0 0 0 1.2758 3.7163 -1.2108 C 0 0 0 0 0 0 1.0013 3.8352 0.1740 C 0 0 0 0 0 0 -0.0598 4.6674 0.6248 C 0 0 0 0 0 0 -0.3015 4.8226 1.9789 O 0 0 0 0 0 0 0.0844 3.7714 2.8700 C 0 0 0 0 0 0 1.3625 3.0770 2.4549 C 0 0 0 0 0 0 1.7746 3.0998 1.1828 C 0 0 0 0 0 0 2.2526 2.9171 -1.6701 N 0 0 0 0 0 0 -1.3849 14.9461 7.0276 H 0 0 0 0 0 0 -2.5353 13.6172 7.0028 H 0 0 0 0 0 0 -0.8095 13.2967 6.8325 H 0 0 0 0 0 0 -0.8003 14.5496 4.6485 H 0 0 0 0 0 0 -2.5092 14.8688 4.8178 H 0 0 0 0 0 0 -2.9770 12.4039 4.7510 H 0 0 0 0 0 0 -1.2640 12.0903 4.5977 H 0 0 0 0 0 0 -1.2345 13.3270 2.3878 H 0 0 0 0 0 0 -2.9179 13.7279 2.6156 H 0 0 0 0 0 0 -2.4156 12.3940 0.1373 H 0 0 0 0 0 0 -3.9834 12.6648 0.8685 H 0 0 0 0 0 0 -4.0980 10.8598 -0.8315 H 0 0 0 0 0 0 -4.5484 10.2744 0.7469 H 0 0 0 0 0 0 -1.8392 9.9146 -0.6114 H 0 0 0 0 0 0 -2.7100 8.8928 2.1354 H 0 0 0 0 0 0 -1.1455 8.6738 1.4022 H 0 0 0 0 0 0 -0.6571 11.0733 1.4749 H 0 0 0 0 0 0 -1.0875 10.4807 3.0625 H 0 0 0 0 0 0 -3.6664 8.4789 -1.4851 H 0 0 0 0 0 0 -3.9884 7.8554 0.1081 H 0 0 0 0 0 0 -1.0955 5.8275 -2.4337 H 0 0 0 0 0 0 0.7138 4.3718 -3.1955 H 0 0 0 0 0 0 -0.7184 3.0371 2.9450 H 0 0 0 0 0 0 0.2230 4.2009 3.8622 H 0 0 0 0 0 0 1.9089 2.5287 3.2085 H 0 0 0 0 0 0 2.6842 2.5998 0.8881 H 0 0 0 0 0 0 2.6382 2.2133 -1.0579 H 0 0 0 0 0 0 2.2974 2.6929 -2.6536 H 0 0 0 0 0 0 -2.5772 11.6967 2.1360 N 0 3 0 0 0 0 -3.3155 11.2964 2.6993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01886854 > 61.7943 > 0.000148008 > 1 > ZINC01886854-362 $$$$ ZINC01886867 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.2929 15.4426 2.5553 C 0 0 0 0 0 0 -3.1072 14.9331 1.1210 C 0 0 0 0 0 0 -3.2969 13.4128 1.0084 C 0 0 0 0 0 0 -3.1094 12.9047 -0.4341 C 0 0 0 0 0 0 -3.6974 11.0754 -1.9854 C 0 0 0 0 0 0 -4.1036 9.5948 -2.1009 C 0 0 0 0 0 0 -3.0184 8.6703 -1.5264 C 0 0 0 0 0 0 -2.7093 9.0973 -0.0790 C 0 0 0 0 0 0 -2.3266 10.5842 0.0012 C 0 0 0 0 0 0 -3.4236 7.1892 -1.6199 C 0 0 0 0 0 0 -2.3452 6.4076 -1.1504 O 0 0 0 0 0 0 -2.4201 5.0662 -1.1965 C 0 0 0 0 0 0 -3.3703 4.4610 -1.6964 O 0 0 0 0 0 0 -1.1995 4.4020 -0.6544 C 0 0 0 0 0 0 -0.7386 3.2821 -1.3846 C 0 0 0 0 0 0 0.4551 2.6284 -1.0366 C 0 0 0 0 0 0 1.2136 3.0971 0.0466 C 0 0 0 0 0 0 0.7619 4.1916 0.8085 C 0 0 0 0 0 0 -0.4674 4.8415 0.4958 C 0 0 0 0 0 0 -0.9120 5.8105 1.3551 N 0 0 0 0 0 0 0.0271 6.5958 2.1657 C 0 0 0 0 0 0 1.2587 5.8067 2.5578 C 0 0 0 0 0 0 1.5902 4.6766 1.9199 C 0 0 0 0 0 0 -2.2462 5.7063 1.9443 C 0 0 0 0 0 0 -4.2938 15.2271 2.9315 H 0 0 0 0 0 0 -2.5732 14.9898 3.2385 H 0 0 0 0 0 0 -3.1525 16.5235 2.6046 H 0 0 0 0 0 0 -2.1109 15.2119 0.7733 H 0 0 0 0 0 0 -3.8145 15.4489 0.4693 H 0 0 0 0 0 0 -4.2949 13.1553 1.3673 H 0 0 0 0 0 0 -2.5901 12.9302 1.6840 H 0 0 0 0 0 0 -2.1025 13.1283 -0.7928 H 0 0 0 0 0 0 -3.7912 13.4667 -1.0756 H 0 0 0 0 0 0 -2.8278 11.2731 -2.6157 H 0 0 0 0 0 0 -4.5090 11.6957 -2.3706 H 0 0 0 0 0 0 -4.2822 9.3457 -3.1489 H 0 0 0 0 0 0 -5.0508 9.4237 -1.5860 H 0 0 0 0 0 0 -2.1124 8.7957 -2.1233 H 0 0 0 0 0 0 -3.5667 8.8912 0.5638 H 0 0 0 0 0 0 -1.8879 8.4967 0.3184 H 0 0 0 0 0 0 -1.3856 10.7525 -0.5267 H 0 0 0 0 0 0 -2.1452 10.8387 1.0456 H 0 0 0 0 0 0 -3.6496 6.9214 -2.6536 H 0 0 0 0 0 0 -4.3152 6.9880 -1.0240 H 0 0 0 0 0 0 -1.2953 2.9285 -2.2418 H 0 0 0 0 0 0 0.7987 1.7808 -1.6129 H 0 0 0 0 0 0 2.1435 2.6071 0.2958 H 0 0 0 0 0 0 -0.4488 6.9582 3.0779 H 0 0 0 0 0 0 0.3423 7.4752 1.6036 H 0 0 0 0 0 0 1.8739 6.1908 3.3588 H 0 0 0 0 0 0 2.4690 4.1141 2.1984 H 0 0 0 0 0 0 -2.7680 4.8089 1.6082 H 0 0 0 0 0 0 -2.1944 5.6435 3.0322 H 0 0 0 0 0 0 -2.8537 6.5712 1.6805 H 0 0 0 0 0 0 -3.3921 11.4507 -0.5768 N 0 3 0 0 0 0 -4.2360 11.2722 -0.0495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 55 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 55 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01886867 > 70.6319 > 6.53633e-05 > 1 > ZINC01886867-363 $$$$ ZINC01888407 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.0546 5.3414 0.5367 C 0 0 0 0 0 0 3.5702 5.3138 0.2134 C 0 0 0 0 0 0 2.6892 5.9838 1.0808 C 0 0 0 0 0 0 0.8118 5.4064 -0.2644 C 0 0 0 0 0 0 1.6285 4.6393 -1.1417 C 0 0 0 0 0 0 3.0440 4.6476 -0.9254 C 0 0 0 0 0 0 3.6757 3.9611 -1.9793 N 0 0 0 0 0 0 2.6817 3.5014 -2.8542 C 0 0 0 0 0 0 1.4000 3.8019 -2.2960 C 0 0 0 0 0 0 0.2746 3.1988 -3.0539 C 0 0 0 0 0 0 -1.0604 3.1916 -2.5607 C 0 0 0 0 0 0 -2.1523 2.6855 -3.2881 C 0 0 0 0 0 0 -1.9515 2.1303 -4.5564 C 0 0 0 0 0 0 -0.6475 2.0492 -5.0662 C 0 0 0 0 0 0 0.4364 2.5540 -4.3158 C 0 0 0 0 0 0 1.7308 2.3997 -4.8293 C 0 0 0 0 0 0 2.8376 2.8330 -4.0888 C 0 0 0 0 0 0 -3.0215 1.6585 -5.2540 O 0 0 0 0 0 0 5.1087 3.7708 -2.1635 C 0 0 0 0 0 0 -0.5039 5.5908 -0.4915 N 0 0 0 0 0 0 -1.4640 6.3665 0.2897 C 0 0 0 0 0 0 -2.9090 6.2543 -0.2542 C 0 0 0 0 0 0 -3.9329 7.0778 0.5693 C 0 0 0 0 0 0 -6.3109 7.4076 1.1461 C 0 0 0 0 0 0 -5.6331 7.5037 -1.2066 C 0 0 0 0 0 0 5.6230 5.8097 -0.2666 H 0 0 0 0 0 0 5.2545 5.9128 1.4442 H 0 0 0 0 0 0 5.4346 4.3336 0.7043 H 0 0 0 0 0 0 3.0130 6.5171 1.9684 H 0 0 0 0 0 0 -1.2750 3.5156 -1.5613 H 0 0 0 0 0 0 -3.1479 2.6932 -2.8686 H 0 0 0 0 0 0 -0.4695 1.5885 -6.0279 H 0 0 0 0 0 0 1.8908 1.9049 -5.7778 H 0 0 0 0 0 0 3.8193 2.6465 -4.4987 H 0 0 0 0 0 0 -2.8054 1.2124 -6.0615 H 0 0 0 0 0 0 5.5981 4.7339 -2.3077 H 0 0 0 0 0 0 5.5343 3.2653 -1.2976 H 0 0 0 0 0 0 5.3223 3.1528 -3.0334 H 0 0 0 0 0 0 -0.8067 5.2416 -1.3936 H 0 0 0 0 0 0 -1.4281 6.0217 1.3249 H 0 0 0 0 0 0 -1.1446 7.4105 0.2917 H 0 0 0 0 0 0 -2.9164 6.5850 -1.2938 H 0 0 0 0 0 0 -3.2092 5.2045 -0.2583 H 0 0 0 0 0 0 -3.8567 6.7649 1.6130 H 0 0 0 0 0 0 -3.6675 8.1373 0.5524 H 0 0 0 0 0 0 -6.2009 8.4814 1.3104 H 0 0 0 0 0 0 -7.3415 7.2213 0.8376 H 0 0 0 0 0 0 -6.1681 6.9041 2.1039 H 0 0 0 0 0 0 -5.0342 7.0416 -1.9916 H 0 0 0 0 0 0 -6.6791 7.3566 -1.4832 H 0 0 0 0 0 0 -5.4367 8.5775 -1.2168 H 0 0 0 0 0 0 1.3695 6.0199 0.8038 N 0 3 0 0 0 0 0.7839 6.5552 1.4449 H 0 0 0 0 0 0 -5.3499 6.9129 0.1271 N 0 3 0 0 0 0 -5.5370 5.9208 0.0499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 29 1 0 0 0 3 52 2 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 4 52 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 54 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 54 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 54 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC01888407 > 129.425 > 9.78534e-05 > 1 > ZINC01888407-364 $$$$ ZINC01889325 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.5785 -1.8325 0.7961 C 0 0 0 0 0 0 1.2543 -1.5065 0.1247 C 0 0 0 0 0 0 0.8770 -0.1667 -0.1850 C 0 0 0 0 0 0 1.6083 1.0517 0.0408 C 0 0 0 0 0 0 0.7317 2.0039 -0.4470 C 0 0 0 0 0 0 -0.4241 1.4010 -0.9483 N 0 0 0 0 0 0 -1.1806 1.9221 -1.3662 H 0 0 0 0 0 0 -0.3764 0.0350 -0.7999 C 0 0 0 0 0 0 -1.2503 -1.0143 -1.1200 C 0 0 0 0 0 0 -0.8855 -2.3431 -0.8236 C 0 0 0 0 0 0 0.3769 -2.5728 -0.1982 C 0 0 0 0 0 0 0.5201 -3.9463 -0.0058 N 0 0 0 0 0 0 1.3178 -4.3998 0.4117 H 0 0 0 0 0 0 -0.6099 -4.5981 -0.4857 C 0 0 0 0 0 0 -1.5115 -3.6272 -1.0051 C 0 0 0 0 0 0 -2.7361 -4.0795 -1.5491 C 0 0 0 0 0 0 -3.0553 -5.4514 -1.5765 C 0 0 0 0 0 0 -2.1508 -6.3970 -1.0581 C 0 0 0 0 0 0 -0.9263 -5.9703 -0.5119 C 0 0 0 0 0 0 0.8235 3.4655 -0.5142 C 0 0 0 0 0 0 1.7767 4.1160 -0.0804 O 0 0 0 0 0 0 -0.2734 4.0519 -1.0342 O 0 0 0 0 0 0 -0.3070 5.4593 -1.2373 C 0 0 0 0 0 0 -0.5885 6.2398 0.0717 C 0 0 0 0 0 0 1.5023 7.5281 0.4744 C 0 0 0 0 0 0 0.3011 6.5160 2.3670 C 0 0 0 0 0 0 2.9788 1.2563 0.6502 C 0 0 0 0 0 0 3.4088 -1.5982 0.1311 H 0 0 0 0 0 0 2.6869 -1.2738 1.7241 H 0 0 0 0 0 0 2.6612 -2.8870 1.0543 H 0 0 0 0 0 0 -2.2003 -0.8174 -1.5927 H 0 0 0 0 0 0 -3.4354 -3.3613 -1.9497 H 0 0 0 0 0 0 -3.9954 -5.7786 -1.9966 H 0 0 0 0 0 0 -2.3962 -7.4490 -1.0800 H 0 0 0 0 0 0 -0.2339 -6.6983 -0.1153 H 0 0 0 0 0 0 0.6021 5.8053 -1.7313 H 0 0 0 0 0 0 -1.1205 5.6505 -1.9380 H 0 0 0 0 0 0 -1.0045 7.2204 -0.1668 H 0 0 0 0 0 0 -1.3710 5.7130 0.6213 H 0 0 0 0 0 0 1.0031 8.4945 0.5650 H 0 0 0 0 0 0 2.4139 7.5647 1.0736 H 0 0 0 0 0 0 1.8078 7.3997 -0.5647 H 0 0 0 0 0 0 -0.2461 5.6345 2.7055 H 0 0 0 0 0 0 1.2105 6.5802 2.9671 H 0 0 0 0 0 0 -0.3078 7.3964 2.5805 H 0 0 0 0 0 0 3.7177 0.6382 0.1423 H 0 0 0 0 0 0 3.3233 2.2842 0.5664 H 0 0 0 0 0 0 2.9679 0.9968 1.7083 H 0 0 0 0 0 0 0.6235 6.4200 0.9230 N 0 3 0 0 0 0 1.1758 5.5679 0.8157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 49 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 49 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 49 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01889325 > 24.0005 > 6.43286e-05 > 1 > ZINC01889325-365 $$$$ ZINC01889499 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.8165 3.2607 4.4659 C 0 0 0 0 0 0 2.6191 3.3310 5.2241 O 0 0 0 0 0 0 1.4225 3.0341 4.6076 C 0 0 0 0 0 0 1.3372 2.5154 3.2849 C 0 0 0 0 0 0 0.0681 2.2372 2.7363 C 0 0 0 0 0 0 -1.0737 2.4782 3.4991 C 0 0 0 0 0 0 -1.0293 2.9857 4.8024 C 0 0 0 0 0 0 0.2423 3.2668 5.3676 C 0 0 0 0 0 0 0.4117 3.7656 6.6428 O 0 0 0 0 0 0 -0.7423 4.0530 7.4189 C 0 0 0 0 0 0 -2.1341 2.1046 2.6886 O 0 0 0 0 0 0 -1.6446 1.6394 1.4363 N 0 0 0 0 0 0 -0.3194 1.7265 1.4810 C 0 0 0 0 0 0 0.4846 1.2856 0.2920 C 0 0 0 0 0 0 0.3838 -0.2379 0.0880 C 0 0 0 0 0 0 1.0708 -0.7273 -1.1952 C 0 0 0 0 0 0 1.4917 -2.7134 -2.6240 C 0 0 0 0 0 0 1.2364 -4.2199 -2.7882 C 0 0 0 0 0 0 1.8896 -4.7516 -4.0461 C 0 0 0 0 0 0 1.1825 -4.7483 -5.2679 C 0 0 0 0 0 0 1.7961 -5.2307 -6.4400 C 0 0 0 0 0 0 3.1160 -5.7181 -6.3960 C 0 0 0 0 0 0 3.8228 -5.7259 -5.1786 C 0 0 0 0 0 0 3.2120 -5.2442 -4.0048 C 0 0 0 0 0 0 4.6505 3.5945 5.0834 H 0 0 0 0 0 0 4.0291 2.2384 4.1515 H 0 0 0 0 0 0 3.7746 3.9105 3.5907 H 0 0 0 0 0 0 2.2182 2.3303 2.6922 H 0 0 0 0 0 0 -1.9546 3.1445 5.3331 H 0 0 0 0 0 0 -1.3716 4.8025 6.9371 H 0 0 0 0 0 0 -1.3296 3.1538 7.6092 H 0 0 0 0 0 0 -0.4341 4.4544 8.3843 H 0 0 0 0 0 0 1.5263 1.5827 0.4157 H 0 0 0 0 0 0 0.1230 1.8091 -0.5942 H 0 0 0 0 0 0 0.7993 -0.7407 0.9632 H 0 0 0 0 0 0 -0.6733 -0.5096 0.0523 H 0 0 0 0 0 0 0.6737 -0.1844 -2.0557 H 0 0 0 0 0 0 2.1404 -0.5121 -1.1496 H 0 0 0 0 0 0 1.1048 -2.1807 -3.4952 H 0 0 0 0 0 0 2.5670 -2.5263 -2.5921 H 0 0 0 0 0 0 1.6233 -4.7770 -1.9329 H 0 0 0 0 0 0 0.1665 -4.4314 -2.8359 H 0 0 0 0 0 0 0.1663 -4.3846 -5.3225 H 0 0 0 0 0 0 1.2544 -5.2332 -7.3758 H 0 0 0 0 0 0 3.5845 -6.0923 -7.2958 H 0 0 0 0 0 0 4.8338 -6.1080 -5.1482 H 0 0 0 0 0 0 3.7700 -5.2653 -3.0796 H 0 0 0 0 0 0 0.8604 -2.1789 -1.3973 N 0 3 0 0 0 0 -0.1344 -2.3559 -1.4472 H 0 0 0 0 0 0 1.2322 -2.6781 -0.6004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC01889499 > 38.8101 > 4.25846e-05 > 1 > ZINC01889499-366 $$$$ ZINC01891808 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.0864 2.3263 0.8859 C 0 0 0 0 0 0 -1.4420 1.0978 0.5751 O 0 0 0 0 0 0 -0.2301 1.1413 -0.0903 C 0 0 0 0 0 0 0.3613 2.3511 -0.5374 C 0 0 0 0 0 0 1.5760 2.3412 -1.2474 C 0 0 0 0 0 0 2.2179 1.1232 -1.5258 C 0 0 0 0 0 0 1.6459 -0.0840 -1.0877 C 0 0 0 0 0 0 0.4332 -0.0869 -0.3643 C 0 0 0 0 0 0 -0.0767 -1.2750 0.0427 N 0 0 0 0 0 0 -0.5306 -1.5124 1.4102 C 0 0 0 0 0 0 -2.0065 -1.9451 1.4380 C 0 0 0 0 0 0 -1.7944 -2.7900 -0.8671 C 0 0 0 0 0 0 -0.3159 -2.3653 -0.8956 C 0 0 0 0 0 0 -3.6389 -3.6049 0.5582 C 0 0 0 0 0 0 -3.9661 -4.3758 1.8525 C 0 0 0 0 0 0 -5.3762 -4.9849 1.8171 C 0 0 0 0 0 0 -5.7364 -5.7567 3.0925 C 0 0 0 0 0 0 -7.0498 -6.2606 2.9207 O 0 0 0 0 0 0 -7.6101 -6.9986 3.9404 C 0 0 0 0 0 0 -6.9602 -7.2953 5.1652 C 0 0 0 0 0 0 -7.6135 -8.0594 6.1526 C 0 0 0 0 0 0 -8.9198 -8.5342 5.9277 C 0 0 0 0 0 0 -9.5707 -8.2443 4.7160 C 0 0 0 0 0 0 -8.9173 -7.4810 3.7304 C 0 0 0 0 0 0 -9.5635 -9.2741 6.8735 O 0 0 0 0 0 0 -3.0068 2.1227 1.4329 H 0 0 0 0 0 0 -1.4616 2.9572 1.5199 H 0 0 0 0 0 0 -2.3571 2.8755 -0.0171 H 0 0 0 0 0 0 -0.0991 3.3103 -0.3571 H 0 0 0 0 0 0 2.0145 3.2712 -1.5819 H 0 0 0 0 0 0 3.1514 1.1155 -2.0707 H 0 0 0 0 0 0 2.1607 -1.0098 -1.2979 H 0 0 0 0 0 0 0.0994 -2.2853 1.8533 H 0 0 0 0 0 0 -0.3841 -0.6248 2.0291 H 0 0 0 0 0 0 -2.6440 -1.1081 1.1479 H 0 0 0 0 0 0 -2.2752 -2.2000 2.4628 H 0 0 0 0 0 0 -2.4113 -1.9911 -1.2842 H 0 0 0 0 0 0 -1.9283 -3.6607 -1.5112 H 0 0 0 0 0 0 -0.0449 -2.0644 -1.9100 H 0 0 0 0 0 0 0.3343 -3.2038 -0.6398 H 0 0 0 0 0 0 -4.3415 -2.7814 0.4135 H 0 0 0 0 0 0 -3.7921 -4.2840 -0.2830 H 0 0 0 0 0 0 -3.2400 -5.1758 2.0060 H 0 0 0 0 0 0 -3.8987 -3.7211 2.7218 H 0 0 0 0 0 0 -6.1165 -4.1976 1.6650 H 0 0 0 0 0 0 -5.4694 -5.6592 0.9642 H 0 0 0 0 0 0 -5.0332 -6.5765 3.2485 H 0 0 0 0 0 0 -5.6947 -5.0941 3.9588 H 0 0 0 0 0 0 -5.9605 -6.9500 5.3753 H 0 0 0 0 0 0 -7.1032 -8.2756 7.0795 H 0 0 0 0 0 0 -10.5732 -8.6080 4.5421 H 0 0 0 0 0 0 -9.4267 -7.2641 2.8032 H 0 0 0 0 0 0 -9.0641 -9.4281 7.6603 H 0 0 0 0 0 0 -2.2440 -3.0921 0.5191 N 0 3 0 0 0 0 -1.6352 -3.8325 0.8352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 54 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01891808 > 51.6945 > 4.14806e-05 > 1 > ZINC01891808-367 $$$$ ZINC01892429 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.6876 3.1742 0.2705 C 0 0 0 0 0 0 7.2055 2.8039 0.0704 C 0 0 0 0 0 0 7.1114 3.5433 -2.3367 C 0 0 0 0 0 0 6.3980 4.8685 -2.0228 C 0 0 0 0 0 0 7.3084 1.1267 -1.7797 C 0 0 0 0 0 0 6.1768 0.2327 -1.5064 C 0 0 0 0 0 0 5.0947 -0.2408 -1.2033 C 0 0 0 0 0 0 3.7006 -0.4058 -0.7508 C 0 0 0 0 0 0 2.7269 0.5275 -1.3722 N 0 0 0 0 0 0 1.7373 -0.0748 -2.2180 C 0 0 0 0 0 0 2.1618 -1.0247 -3.1804 C 0 0 0 0 0 0 1.2360 -1.6766 -4.0135 C 0 0 0 0 0 0 -0.1319 -1.3835 -3.8977 C 0 0 0 0 0 0 -0.5694 -0.4426 -2.9491 C 0 0 0 0 0 0 0.3514 0.2112 -2.0951 C 0 0 0 0 0 0 -0.0571 1.1478 -1.2141 N 0 0 0 0 0 0 -1.4235 1.2198 -0.6905 C 0 0 0 0 0 0 -1.9888 2.5569 -1.1626 C 0 0 0 0 0 0 -0.7430 3.3597 -1.3959 C 0 0 0 0 0 0 0.3446 2.4891 -1.3404 C 0 0 0 0 0 0 1.7067 2.8220 -1.4484 C 0 0 0 0 0 0 1.9123 4.2119 -1.6717 C 0 0 0 0 0 0 0.8424 5.1406 -1.7673 C 0 0 0 0 0 0 -0.4992 4.7235 -1.6166 C 0 0 0 0 0 0 2.8560 1.8800 -1.1824 C 0 0 0 0 0 0 3.9437 2.3946 -0.8608 O 0 0 0 0 0 0 9.3639 2.3838 -0.0548 H 0 0 0 0 0 0 8.9591 4.0897 -0.2557 H 0 0 0 0 0 0 8.8916 3.3508 1.3277 H 0 0 0 0 0 0 6.5752 3.6212 0.4238 H 0 0 0 0 0 0 6.9537 1.9589 0.7139 H 0 0 0 0 0 0 8.1854 3.7051 -2.4415 H 0 0 0 0 0 0 6.7602 3.2047 -3.3132 H 0 0 0 0 0 0 5.3241 4.7281 -1.8954 H 0 0 0 0 0 0 6.7867 5.3464 -1.1231 H 0 0 0 0 0 0 6.5358 5.5787 -2.8395 H 0 0 0 0 0 0 8.1956 0.7806 -1.2485 H 0 0 0 0 0 0 7.5120 1.0820 -2.8507 H 0 0 0 0 0 0 3.6890 -0.2425 0.3280 H 0 0 0 0 0 0 3.4139 -1.4493 -0.8880 H 0 0 0 0 0 0 3.2079 -1.2647 -3.2953 H 0 0 0 0 0 0 1.5728 -2.3985 -4.7442 H 0 0 0 0 0 0 -0.8483 -1.8728 -4.5422 H 0 0 0 0 0 0 -1.6243 -0.2198 -2.9134 H 0 0 0 0 0 0 -2.0692 0.3783 -0.9399 H 0 0 0 0 0 0 -1.3437 1.2281 0.3978 H 0 0 0 0 0 0 -2.6460 3.0167 -0.4241 H 0 0 0 0 0 0 -2.5293 2.4505 -2.1036 H 0 0 0 0 0 0 2.9196 4.5907 -1.7472 H 0 0 0 0 0 0 1.0540 6.1877 -1.9330 H 0 0 0 0 0 0 -1.3133 5.4324 -1.6667 H 0 0 0 0 0 0 6.8379 2.4731 -1.3379 N 0 3 0 0 0 0 5.8206 2.3980 -1.3109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 52 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 7 3 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01892429 > 75.6407 > 9.43452e-05 > 1 > ZINC01892429-368 $$$$ ZINC01892432 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 4.5591 -4.9085 1.0661 C 0 0 0 0 0 0 3.5954 -5.1406 0.0731 C 0 0 0 0 0 0 2.4483 -4.3311 0.0126 C 0 0 0 0 0 0 2.2476 -3.2733 0.9345 C 0 0 0 0 0 0 3.2257 -3.0399 1.9425 C 0 0 0 0 0 0 4.3708 -3.8724 1.9972 C 0 0 0 0 0 0 3.0098 -2.0893 2.8806 N 0 0 0 0 0 0 4.0777 -1.5274 3.7137 C 0 0 0 0 0 0 3.7816 -1.9710 5.1458 C 0 0 0 0 0 0 2.3037 -2.2238 5.0954 C 0 0 0 0 0 0 1.9181 -2.2192 3.7572 C 0 0 0 0 0 0 0.6189 -2.3670 3.2482 C 0 0 0 0 0 0 -0.3540 -2.5689 4.2638 C 0 0 0 0 0 0 -0.0162 -2.6156 5.6426 C 0 0 0 0 0 0 1.3181 -2.4299 6.0733 C 0 0 0 0 0 0 0.2371 -2.1168 1.8149 C 0 0 0 0 0 0 -0.8387 -1.5238 1.6323 O 0 0 0 0 0 0 1.0760 -2.4564 0.7838 N 0 0 0 0 0 0 0.7522 -2.0336 -0.6063 C 0 0 0 0 0 0 0.5414 -0.5801 -0.7578 C 0 0 0 0 0 0 0.2054 0.5755 -0.5591 C 0 0 0 0 0 0 -0.3470 1.8055 0.0227 C 0 0 0 0 0 0 0.4111 1.5250 2.4026 C 0 0 0 0 0 0 -0.2847 1.5102 3.7595 C 0 0 0 0 0 0 -1.5756 2.2918 3.5079 C 0 0 0 0 0 0 -1.8518 2.1525 2.0013 C 0 0 0 0 0 0 5.4362 -5.5370 1.1265 H 0 0 0 0 0 0 3.7326 -5.9449 -0.6363 H 0 0 0 0 0 0 1.7168 -4.5429 -0.7537 H 0 0 0 0 0 0 5.1147 -3.7609 2.7701 H 0 0 0 0 0 0 5.0945 -1.7643 3.4012 H 0 0 0 0 0 0 3.9903 -0.4420 3.6505 H 0 0 0 0 0 0 4.2959 -2.9017 5.3880 H 0 0 0 0 0 0 4.0495 -1.2146 5.8838 H 0 0 0 0 0 0 -1.3923 -2.6745 3.9823 H 0 0 0 0 0 0 -0.7923 -2.7788 6.3778 H 0 0 0 0 0 0 1.5723 -2.4506 7.1235 H 0 0 0 0 0 0 -0.1479 -2.5494 -0.9441 H 0 0 0 0 0 0 1.5487 -2.2853 -1.3072 H 0 0 0 0 0 0 0.3709 2.6249 -0.0370 H 0 0 0 0 0 0 -1.2353 2.0716 -0.5525 H 0 0 0 0 0 0 1.1337 0.7135 2.2992 H 0 0 0 0 0 0 0.9477 2.4674 2.2763 H 0 0 0 0 0 0 0.3262 1.9406 4.5549 H 0 0 0 0 0 0 -0.5196 0.4831 4.0462 H 0 0 0 0 0 0 -1.4318 3.3434 3.7634 H 0 0 0 0 0 0 -2.4010 1.9216 4.1187 H 0 0 0 0 0 0 -1.9680 3.1413 1.5531 H 0 0 0 0 0 0 -2.7692 1.5930 1.8097 H 0 0 0 0 0 0 -0.6943 1.4324 1.4215 N 0 3 0 0 0 0 -0.9643 0.4495 1.4097 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 3 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01892432 > 88.0548 > 9.43033e-05 > 1 > ZINC01892432-369 $$$$ ZINC01892731 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.4156 -2.0432 -0.0797 C 0 0 0 0 0 0 3.3826 -0.6197 -0.0844 O 0 0 0 0 0 0 2.1534 -0.0050 0.0542 C 0 0 0 0 0 0 2.0816 1.4119 0.0537 C 0 0 0 0 0 0 0.9097 2.0742 0.1837 N 0 0 0 0 0 0 -0.1972 1.3049 0.3156 C 0 0 0 0 0 0 -0.1317 -0.1074 0.3172 C 0 0 0 0 0 0 1.0412 -0.7701 0.1867 N 0 0 0 0 0 0 3.2062 2.1361 -0.0803 N 0 0 0 0 0 0 3.2920 3.5840 -0.1497 C 0 0 0 0 0 0 4.7450 4.0707 -0.2075 C 0 0 0 0 0 0 4.8280 5.6078 -0.2612 C 0 0 0 0 0 0 6.2762 7.5719 0.1207 C 0 0 0 0 0 0 7.7154 8.0182 0.4331 C 0 0 0 0 0 0 8.7223 7.4894 -0.5734 C 0 0 0 0 0 0 8.3945 6.4656 -1.3837 C 0 0 0 0 0 0 7.0367 5.7824 -1.3974 C 0 0 0 0 0 0 10.0795 8.0559 -0.6131 C 0 0 0 0 0 0 10.2218 9.3608 -1.1298 C 0 0 0 0 0 0 11.4910 9.9625 -1.2013 C 0 0 0 0 0 0 12.6254 9.2649 -0.7501 C 0 0 0 0 0 0 12.4950 7.9665 -0.2176 C 0 0 0 0 0 0 11.2176 7.3492 -0.1385 C 0 0 0 0 0 0 11.1217 6.0514 0.4214 C 0 0 0 0 0 0 12.2720 5.3796 0.8785 C 0 0 0 0 0 0 13.5325 5.9961 0.7858 C 0 0 0 0 0 0 13.6432 7.2878 0.2402 C 0 0 0 0 0 0 2.8342 -2.4586 -0.9043 H 0 0 0 0 0 0 4.4442 -2.3837 -0.1965 H 0 0 0 0 0 0 3.0380 -2.4481 0.8605 H 0 0 0 0 0 0 -1.1421 1.8173 0.4207 H 0 0 0 0 0 0 -1.0248 -0.7057 0.4234 H 0 0 0 0 0 0 4.0304 1.5596 -0.1961 H 0 0 0 0 0 0 2.7382 3.9227 -1.0276 H 0 0 0 0 0 0 2.7849 4.0032 0.7217 H 0 0 0 0 0 0 5.2787 3.6999 0.6694 H 0 0 0 0 0 0 5.2236 3.6293 -1.0823 H 0 0 0 0 0 0 4.3341 5.9832 -1.1598 H 0 0 0 0 0 0 4.2626 6.0036 0.5849 H 0 0 0 0 0 0 5.8850 8.1397 -0.7262 H 0 0 0 0 0 0 5.6393 7.8074 0.9753 H 0 0 0 0 0 0 8.0242 7.7001 1.4303 H 0 0 0 0 0 0 7.7526 9.1091 0.4343 H 0 0 0 0 0 0 9.1251 6.0993 -2.0949 H 0 0 0 0 0 0 7.2037 4.7059 -1.4464 H 0 0 0 0 0 0 6.5154 6.0728 -2.3115 H 0 0 0 0 0 0 9.3607 9.9079 -1.4853 H 0 0 0 0 0 0 11.5982 10.9599 -1.6039 H 0 0 0 0 0 0 13.5971 9.7350 -0.8095 H 0 0 0 0 0 0 10.1724 5.5505 0.5155 H 0 0 0 0 0 0 12.1916 4.3894 1.3039 H 0 0 0 0 0 0 14.4161 5.4814 1.1367 H 0 0 0 0 0 0 14.6156 7.7558 0.1784 H 0 0 0 0 0 0 6.2232 6.1203 -0.1938 N 0 3 2 0 0 0 6.6618 5.6597 0.5923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01892731 > 54_S_17_12_13_55 > 62.0307 > 6.01536e-05 > 1 > 54_S_17_12_13_55 > 54_S_17_12_13_55 > ZINC01892731-370 $$$$ ZINC01895240 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.5602 -0.6335 5.8645 C 0 0 0 0 0 0 -2.2659 -0.4422 6.6725 C 0 0 0 0 0 0 -2.2084 2.0622 6.4396 C 0 0 0 0 0 0 -2.5774 2.3956 7.8970 C 0 0 0 0 0 0 -0.1140 0.7896 6.8576 C 0 0 0 0 0 0 0.7388 0.1635 5.8395 C 0 0 0 0 0 0 1.2376 -0.3259 4.8396 C 0 0 0 0 0 0 1.5593 -0.8639 3.5052 C 0 0 0 0 0 0 0.7214 -0.3782 2.3785 N 0 0 0 0 0 0 -0.5229 0.1341 2.4058 C 0 0 0 0 0 0 -1.2231 0.3299 3.4109 O 0 0 0 0 0 0 -1.0034 0.5085 1.0176 C 0 0 0 0 0 0 0.0970 -0.0382 0.0802 C 0 0 0 0 0 0 1.1566 -0.4899 1.1126 C 0 0 0 0 0 0 2.2604 -0.9370 0.7986 O 0 0 0 0 0 0 0.5399 1.1075 -0.8605 C 0 0 0 0 0 0 1.8307 1.6978 -0.8319 C 0 0 0 0 0 0 2.1591 2.7501 -1.7083 C 0 0 0 0 0 0 1.2077 3.2324 -2.6246 C 0 0 0 0 0 0 -0.0750 2.6587 -2.6662 C 0 0 0 0 0 0 -0.4039 1.6069 -1.7907 C 0 0 0 0 0 0 -0.3294 -1.3029 -0.7023 C 0 0 0 0 0 0 -1.2985 -2.2080 -0.1950 C 0 0 0 0 0 0 -1.6597 -3.3606 -0.9191 C 0 0 0 0 0 0 -1.0531 -3.6365 -2.1569 C 0 0 0 0 0 0 -0.0779 -2.7618 -2.6661 C 0 0 0 0 0 0 0.2835 -1.6097 -1.9429 C 0 0 0 0 0 0 -4.3007 0.1381 6.0764 H 0 0 0 0 0 0 -3.3717 -0.6402 4.7903 H 0 0 0 0 0 0 -4.0252 -1.5884 6.1142 H 0 0 0 0 0 0 -1.6439 -1.3250 6.5136 H 0 0 0 0 0 0 -2.4889 -0.4239 7.7402 H 0 0 0 0 0 0 -1.5867 2.8619 6.0329 H 0 0 0 0 0 0 -3.1072 2.0661 5.8221 H 0 0 0 0 0 0 -3.0471 3.3789 7.9526 H 0 0 0 0 0 0 -3.2908 1.6847 8.3148 H 0 0 0 0 0 0 -1.7041 2.4228 8.5495 H 0 0 0 0 0 0 -0.0429 0.2499 7.8035 H 0 0 0 0 0 0 0.2584 1.8036 7.0124 H 0 0 0 0 0 0 1.4886 -1.9516 3.5557 H 0 0 0 0 0 0 2.6106 -0.6290 3.3246 H 0 0 0 0 0 0 -1.0461 1.5982 0.9907 H 0 0 0 0 0 0 -2.0080 0.1498 0.7996 H 0 0 0 0 0 0 2.6030 1.3600 -0.1569 H 0 0 0 0 0 0 3.1484 3.1849 -1.6836 H 0 0 0 0 0 0 1.4646 4.0359 -3.3006 H 0 0 0 0 0 0 -0.8047 3.0215 -3.3764 H 0 0 0 0 0 0 -1.3918 1.1712 -1.8471 H 0 0 0 0 0 0 -1.7791 -2.0498 0.7576 H 0 0 0 0 0 0 -2.4014 -4.0408 -0.5249 H 0 0 0 0 0 0 -1.3283 -4.5219 -2.7127 H 0 0 0 0 0 0 0.3990 -2.9764 -3.6122 H 0 0 0 0 0 0 1.0475 -0.9651 -2.3557 H 0 0 0 0 0 0 -1.4880 0.7681 6.2780 N 0 3 0 0 0 0 -1.3478 0.6735 5.2712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 54 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 54 1 0 0 0 6 7 3 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01895240 > 61.7085 > 0.000133399 > 1 > ZINC01895240-371 $$$$ ZINC01895243 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.9077 -3.2495 -3.0488 C 0 0 0 0 0 0 4.8443 -2.1602 -2.8170 C 0 0 0 0 0 0 3.4802 -2.6184 -4.8810 C 0 0 0 0 0 0 3.9122 -1.3438 -5.6249 C 0 0 0 0 0 0 2.8290 -3.6113 -2.6965 C 0 0 0 0 0 0 1.4470 -3.1571 -2.4977 C 0 0 0 0 0 0 0.3965 -2.5449 -2.3988 C 0 0 0 0 0 0 -0.7031 -1.5632 -2.3721 C 0 0 0 0 0 0 -0.3133 -0.1298 -2.3043 N 0 0 0 0 0 0 0.8497 0.4498 -2.6356 C 0 0 0 0 0 0 1.8782 -0.1186 -3.0341 O 0 0 0 0 0 0 0.7891 1.9495 -2.4633 C 0 0 0 0 0 0 -0.6225 2.2525 -1.9033 C 0 0 1 0 0 0 -1.1912 0.7964 -1.8891 C 0 0 0 0 0 0 -2.3204 0.5149 -1.4818 O 0 0 0 0 0 0 -0.5002 2.8339 -0.4485 C 0 0 0 0 0 0 -0.6191 1.9569 0.6758 C 0 0 0 0 0 0 -0.5070 2.3973 2.0041 C 0 0 0 0 0 0 -0.2551 3.7448 2.2705 C 0 0 0 0 0 0 -0.1052 4.6328 1.1990 C 0 0 0 0 0 0 -0.2065 4.2096 -0.1471 C 0 0 0 0 0 0 0.0223 5.3543 -1.1340 C 0 0 0 0 0 0 0.3005 5.0398 -2.5963 C 0 0 0 0 0 0 -0.9142 4.4386 -3.2664 C 0 0 0 0 0 0 -1.4130 3.1577 -2.9027 C 0 0 0 0 0 0 -2.6244 2.7401 -3.5303 C 0 0 0 0 0 0 -3.2859 3.5380 -4.4804 C 0 0 0 0 0 0 -2.7598 4.7857 -4.8377 C 0 0 0 0 0 0 -1.5805 5.2335 -4.2260 C 0 0 0 0 0 0 6.8406 -2.9790 -2.5515 H 0 0 0 0 0 0 5.6031 -4.2172 -2.6491 H 0 0 0 0 0 0 6.1429 -3.3779 -4.1057 H 0 0 0 0 0 0 5.1994 -1.2084 -3.2134 H 0 0 0 0 0 0 4.7288 -1.9905 -1.7449 H 0 0 0 0 0 0 4.0891 -3.4649 -5.2017 H 0 0 0 0 0 0 2.4596 -2.8516 -5.1904 H 0 0 0 0 0 0 4.9688 -1.1166 -5.4820 H 0 0 0 0 0 0 3.7615 -1.4623 -6.6991 H 0 0 0 0 0 0 3.3308 -0.4749 -5.3142 H 0 0 0 0 0 0 3.2506 -3.8064 -1.7090 H 0 0 0 0 0 0 2.8498 -4.5408 -3.2681 H 0 0 0 0 0 0 -1.3266 -1.8283 -1.5154 H 0 0 0 0 0 0 -1.3147 -1.7213 -3.2617 H 0 0 0 0 0 0 0.9523 2.3822 -3.4502 H 0 0 0 0 0 0 1.5868 2.2811 -1.7982 H 0 0 0 0 0 0 -0.8160 0.9008 0.5824 H 0 0 0 0 0 0 -0.6242 1.6998 2.8214 H 0 0 0 0 0 0 -0.1765 4.0973 3.2893 H 0 0 0 0 0 0 0.0928 5.6714 1.4258 H 0 0 0 0 0 0 0.8658 5.9411 -0.7667 H 0 0 0 0 0 0 -0.8436 6.0161 -1.0751 H 0 0 0 0 0 0 1.1983 4.4409 -2.7097 H 0 0 0 0 0 0 0.5455 5.9785 -3.0952 H 0 0 0 0 0 0 -3.1070 1.8003 -3.3167 H 0 0 0 0 0 0 -4.2045 3.1918 -4.9328 H 0 0 0 0 0 0 -3.2687 5.4051 -5.5628 H 0 0 0 0 0 0 -1.2030 6.2113 -4.4899 H 0 0 0 0 0 0 3.5100 -2.4836 -3.3956 N 0 3 0 0 0 0 2.9355 -1.6635 -3.1947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 58 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 58 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 58 1 0 0 0 6 7 3 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC01895243 > 13_ANR_12_14_16_25 > 74.8476 > 0.000115723 > 1 > 13_ANR_12_14_16_25 > 13_ANR_12_14_16_25 > ZINC01895243-372 $$$$ ZINC01896218 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.1710 -2.7224 -1.3008 C 0 0 0 0 0 0 -5.4637 -4.4667 0.2675 C 0 0 0 0 0 0 -3.9804 -2.5321 -0.1239 C 0 0 0 0 0 0 -3.8400 -0.9881 -0.0790 C 0 0 0 0 0 0 -2.3642 -0.5229 -0.0444 C 0 0 0 0 0 0 -2.2149 0.9305 -0.0046 N 0 0 0 0 0 0 -1.0542 1.6198 0.0114 C 0 0 0 0 0 0 0.2139 1.0035 0.0004 C 0 0 0 0 0 0 1.3894 1.7852 0.0117 C 0 0 0 0 0 0 1.2631 3.1969 0.0421 C 0 0 0 0 0 0 2.3877 4.0535 0.0671 C 0 0 0 0 0 0 2.2204 5.4538 0.0975 C 0 0 0 0 0 0 0.9233 6.0216 0.1048 C 0 0 0 0 0 0 -0.1959 5.1656 0.0829 C 0 0 0 0 0 0 -0.0320 3.7690 0.0535 C 0 0 0 0 0 0 0.6621 7.3717 0.1334 O 0 0 0 0 0 0 1.7604 8.2739 0.1578 C 0 0 0 0 0 0 2.6924 1.1036 -0.0112 C 0 0 0 0 0 0 3.4463 1.0353 -1.2034 C 0 0 0 0 0 0 4.6930 0.3805 -1.2265 C 0 0 0 0 0 0 5.1967 -0.2145 -0.0550 C 0 0 0 0 0 0 4.4527 -0.1540 1.1380 C 0 0 0 0 0 0 3.2059 0.5009 1.1579 C 0 0 0 0 0 0 -5.7239 -3.1879 -2.1814 H 0 0 0 0 0 0 -7.1932 -3.0961 -1.2129 H 0 0 0 0 0 0 -6.2439 -1.6504 -1.4843 H 0 0 0 0 0 0 -4.9732 -4.6756 1.2200 H 0 0 0 0 0 0 -6.5003 -4.7957 0.3629 H 0 0 0 0 0 0 -4.9877 -5.0822 -0.4984 H 0 0 0 0 0 0 -3.4884 -2.9316 -1.0137 H 0 0 0 0 0 0 -3.4383 -2.9446 0.7299 H 0 0 0 0 0 0 -4.3594 -0.6023 0.8004 H 0 0 0 0 0 0 -4.3249 -0.5441 -0.9496 H 0 0 0 0 0 0 -1.8376 -0.8993 -0.9236 H 0 0 0 0 0 0 -1.8622 -0.9443 0.8286 H 0 0 0 0 0 0 -3.0631 1.4775 0.0086 H 0 0 0 0 0 0 0.3292 -0.0704 -0.0235 H 0 0 0 0 0 0 3.3915 3.6511 0.0666 H 0 0 0 0 0 0 3.1044 6.0767 0.1163 H 0 0 0 0 0 0 -1.1695 5.6316 0.0912 H 0 0 0 0 0 0 2.3751 8.1321 1.0479 H 0 0 0 0 0 0 2.3827 8.1710 -0.7323 H 0 0 0 0 0 0 1.3850 9.2972 0.1786 H 0 0 0 0 0 0 3.0741 1.4904 -2.1106 H 0 0 0 0 0 0 5.2680 0.3356 -2.1415 H 0 0 0 0 0 0 6.1563 -0.7138 -0.0707 H 0 0 0 0 0 0 4.8454 -0.6066 2.0383 H 0 0 0 0 0 0 2.6510 0.5471 2.0842 H 0 0 0 0 0 0 -5.3899 -3.0227 -0.0731 N 0 3 0 0 0 0 -5.8554 -2.5485 0.6909 H 0 0 0 0 0 0 -1.1208 2.9661 0.0370 N 0 3 0 0 0 0 -2.0182 3.4496 0.0461 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 49 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 51 2 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC01896218 > 101.158 > 9.90476e-05 > 1 > ZINC01896218-373 $$$$ ZINC01897523 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.0690 7.4644 9.5938 C 0 0 0 0 0 0 -4.4249 8.0064 8.4663 C 0 0 0 0 0 0 -4.1614 7.1927 7.3476 C 0 0 0 0 0 0 -4.5351 5.8337 7.3384 C 0 0 0 0 0 0 -5.1840 5.2956 8.4786 C 0 0 0 0 0 0 -5.4479 6.1091 9.5983 C 0 0 0 0 0 0 -4.2383 5.1153 6.2009 O 0 0 0 0 0 0 -4.5912 3.7396 6.1605 C 0 0 0 0 0 0 -4.1565 3.1628 4.8091 C 0 0 0 0 0 0 -2.7439 2.9932 4.8130 O 0 0 0 0 0 0 -2.1196 2.6985 3.6236 C 0 0 0 0 0 0 -0.7208 2.8539 3.5848 C 0 0 0 0 0 0 0.0049 2.5756 2.4119 C 0 0 0 0 0 0 -0.6667 2.1188 1.2591 C 0 0 0 0 0 0 -2.0682 1.9634 1.2864 C 0 0 0 0 0 0 -2.7913 2.2497 2.4607 C 0 0 0 0 0 0 0.1132 1.7698 0.0057 C 0 0 0 0 0 0 0.1929 0.2483 -0.2286 C 0 0 1 0 0 0 -0.8142 -0.1048 -0.4541 H 0 0 0 0 0 0 1.1130 -0.1196 -1.4151 C 0 0 0 0 0 0 1.0884 0.4178 -2.5138 O 0 0 0 0 0 0 2.1071 -1.2403 -1.0815 C 0 0 0 0 0 0 3.0115 -0.6971 0.0504 C 0 0 0 0 0 0 2.1415 -0.2411 1.2573 C 0 0 0 0 0 0 0.4941 -1.9698 0.7584 C 0 0 0 0 0 0 1.2948 -2.4259 -0.4979 C 0 0 0 0 0 0 -5.2728 8.0876 10.4530 H 0 0 0 0 0 0 -4.1331 9.0466 8.4582 H 0 0 0 0 0 0 -3.6672 7.6146 6.4849 H 0 0 0 0 0 0 -5.4914 4.2625 8.5220 H 0 0 0 0 0 0 -5.9434 5.6925 10.4634 H 0 0 0 0 0 0 -5.6733 3.6418 6.2602 H 0 0 0 0 0 0 -4.1223 3.1846 6.9746 H 0 0 0 0 0 0 -4.4797 3.8246 4.0036 H 0 0 0 0 0 0 -4.6324 2.1926 4.6613 H 0 0 0 0 0 0 -0.2076 3.2126 4.4666 H 0 0 0 0 0 0 1.0738 2.7353 2.4131 H 0 0 0 0 0 0 -2.6074 1.6361 0.4080 H 0 0 0 0 0 0 -3.8639 2.1227 2.4480 H 0 0 0 0 0 0 1.1065 2.2197 0.0494 H 0 0 0 0 0 0 -0.3767 2.2444 -0.8473 H 0 0 0 0 0 0 2.6795 -1.5284 -1.9649 H 0 0 0 0 0 0 3.6189 0.1338 -0.3159 H 0 0 0 0 0 0 3.7212 -1.4648 0.3642 H 0 0 0 0 0 0 2.3086 0.8151 1.4721 H 0 0 0 0 0 0 2.4414 -0.7760 2.1608 H 0 0 0 0 0 0 0.8217 -2.5227 1.6413 H 0 0 0 0 0 0 -0.5683 -2.1922 0.6380 H 0 0 0 0 0 0 0.6170 -2.8249 -1.2561 H 0 0 0 0 0 0 1.9634 -3.2494 -0.2400 H 0 0 0 0 0 0 0.6956 -0.5055 0.9694 N 0 3 0 0 0 0 0.1442 -0.2031 1.7643 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 51 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01897523 > 18_S_51_20_17_19 > 62.8265 > 0.000121194 > 1 > 18_S_51_20_17_19 > 18_S_51_20_17_19 > ZINC01897523-374 $$$$ ZINC01897524 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.1151 1.3577 -0.5788 C 0 0 0 0 0 0 0.9606 2.0916 -0.0452 C 0 0 0 0 0 0 2.2108 1.4730 0.1543 C 0 0 0 0 0 0 2.3968 0.1077 -0.1802 C 0 0 0 0 0 0 1.3107 -0.6150 -0.7136 C 0 0 0 0 0 0 0.0608 0.0024 -0.9132 C 0 0 0 0 0 0 3.5805 -0.5785 -0.0187 O 0 0 0 0 0 0 4.7002 0.1219 0.5052 C 0 0 0 0 0 0 5.8878 -0.8434 0.5824 C 0 0 0 0 0 0 6.3989 -1.0514 -0.7290 O 0 0 0 0 0 0 7.3179 -2.0568 -0.9187 C 0 0 0 0 0 0 8.0275 -2.6954 0.1270 C 0 0 0 0 0 0 8.9581 -3.7128 -0.1610 C 0 0 0 0 0 0 9.1936 -4.1034 -1.4960 C 0 0 0 0 0 0 8.4809 -3.4772 -2.5392 C 0 0 0 0 0 0 7.5574 -2.4565 -2.2472 C 0 0 0 0 0 0 10.2248 -5.1706 -1.8137 C 0 0 0 0 0 0 11.4097 -4.6231 -2.6348 C 0 0 2 0 0 0 11.0431 -4.3891 -3.6350 H 0 0 0 0 0 0 12.5591 -5.6490 -2.7649 C 0 0 0 0 0 0 12.4177 -6.8239 -3.0745 O 0 0 0 0 0 0 13.9365 -5.0556 -2.4392 C 0 0 0 0 0 0 14.1107 -3.7801 -3.3045 C 0 0 0 0 0 0 12.9604 -2.7691 -3.0193 C 0 0 0 0 0 0 12.6976 -3.6167 -0.7461 C 0 0 0 0 0 0 13.8787 -4.6073 -0.9590 C 0 0 0 0 0 0 -1.0739 1.8331 -0.7308 H 0 0 0 0 0 0 0.8259 3.1321 0.2125 H 0 0 0 0 0 0 3.0090 2.0704 0.5663 H 0 0 0 0 0 0 1.4394 -1.6559 -0.9718 H 0 0 0 0 0 0 -0.7625 -0.5650 -1.3225 H 0 0 0 0 0 0 4.9556 0.9837 -0.1134 H 0 0 0 0 0 0 4.4641 0.4802 1.5083 H 0 0 0 0 0 0 6.6690 -0.4052 1.2046 H 0 0 0 0 0 0 5.5726 -1.7806 1.0446 H 0 0 0 0 0 0 7.8672 -2.4217 1.1595 H 0 0 0 0 0 0 9.4723 -4.1940 0.6593 H 0 0 0 0 0 0 8.6184 -3.7758 -3.5692 H 0 0 0 0 0 0 7.0053 -1.9818 -3.0469 H 0 0 0 0 0 0 10.5678 -5.6410 -0.8905 H 0 0 0 0 0 0 9.7315 -5.9677 -2.3741 H 0 0 0 0 0 0 14.7271 -5.7862 -2.6187 H 0 0 0 0 0 0 15.0782 -3.3171 -3.1016 H 0 0 0 0 0 0 14.1290 -4.0456 -4.3640 H 0 0 0 0 0 0 12.4454 -2.5025 -3.9447 H 0 0 0 0 0 0 13.3624 -1.8371 -2.6164 H 0 0 0 0 0 0 12.0017 -4.0029 0.0001 H 0 0 0 0 0 0 13.0671 -2.6716 -0.3430 H 0 0 0 0 0 0 13.7697 -5.4753 -0.3046 H 0 0 0 0 0 0 14.8220 -4.1388 -0.6723 H 0 0 0 0 0 0 12.0000 -3.3725 -2.0483 N 0 3 0 0 0 0 11.2336 -2.7281 -1.8913 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 51 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01897524 > 18_R_51_20_17_19 > 62.9504 > 9.60693e-05 > 1 > 18_R_51_20_17_19 > 18_R_51_20_17_19 > ZINC01897524-375 $$$$ ZINC01897913 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.4013 -5.1586 3.2203 C 0 0 0 0 0 0 -5.4216 -5.9102 2.5475 C 0 0 0 0 0 0 -5.3323 -5.8549 1.1438 C 0 0 0 0 0 0 -6.2237 -5.0532 0.3898 C 0 0 0 0 0 0 -7.1997 -4.2922 1.0833 C 0 0 0 0 0 0 -7.2876 -4.3481 2.4881 C 0 0 0 0 0 0 -6.0978 -5.0077 -1.1432 C 0 0 0 0 0 0 -4.7278 -4.4384 -1.5803 C 0 0 0 0 0 0 -4.0583 -4.8664 -2.7579 C 0 0 0 0 0 0 -2.8366 -4.2859 -3.1504 C 0 0 0 0 0 0 -2.2704 -3.2500 -2.3872 C 0 0 0 0 0 0 -2.9279 -2.7967 -1.2305 C 0 0 0 0 0 0 -4.1452 -3.3833 -0.8351 C 0 0 0 0 0 0 -6.3907 -6.4400 -1.6987 C 0 0 0 0 0 0 -5.5336 -7.3174 -1.7877 O 0 0 0 0 0 0 -7.6414 -6.5461 -2.2221 O 0 0 0 0 0 0 -7.8015 -7.1145 -3.5168 C 0 0 0 0 0 0 -7.4805 -6.0454 -4.4836 C 0 0 0 0 0 0 -7.0933 -5.0137 -5.0102 C 0 0 0 0 0 0 -6.5337 -3.7105 -5.4091 C 0 0 0 0 0 0 -8.0979 -2.1148 -4.3249 C 0 0 0 0 0 0 -8.3385 -1.2028 -3.1084 C 0 0 0 0 0 0 -7.2248 -0.1577 -2.9707 C 0 0 0 0 0 0 -5.8601 -0.8549 -2.9286 C 0 0 0 0 0 0 -5.6612 -1.7641 -4.1538 C 0 0 0 0 0 0 -7.0780 -4.1379 -1.7112 O 0 0 0 0 0 0 -6.4689 -5.2005 4.2985 H 0 0 0 0 0 0 -4.7359 -6.5290 3.1097 H 0 0 0 0 0 0 -4.5668 -6.4348 0.6456 H 0 0 0 0 0 0 -7.8888 -3.6458 0.5617 H 0 0 0 0 0 0 -8.0339 -3.7655 3.0097 H 0 0 0 0 0 0 -4.4510 -5.6621 -3.3730 H 0 0 0 0 0 0 -2.3216 -4.6457 -4.0305 H 0 0 0 0 0 0 -1.3254 -2.8126 -2.6789 H 0 0 0 0 0 0 -2.4915 -2.0055 -0.6363 H 0 0 0 0 0 0 -4.6298 -3.0124 0.0577 H 0 0 0 0 0 0 -8.8341 -7.4318 -3.6637 H 0 0 0 0 0 0 -7.1499 -7.9752 -3.6773 H 0 0 0 0 0 0 -6.9889 -3.3664 -6.3392 H 0 0 0 0 0 0 -5.4696 -3.8692 -5.5931 H 0 0 0 0 0 0 -8.1881 -1.5304 -5.2427 H 0 0 0 0 0 0 -8.8816 -2.8732 -4.3603 H 0 0 0 0 0 0 -8.3971 -1.7983 -2.1962 H 0 0 0 0 0 0 -9.3039 -0.7024 -3.2030 H 0 0 0 0 0 0 -7.3730 0.4348 -2.0659 H 0 0 0 0 0 0 -7.2618 0.5436 -3.8063 H 0 0 0 0 0 0 -5.7792 -1.4408 -2.0120 H 0 0 0 0 0 0 -5.0624 -0.1115 -2.8822 H 0 0 0 0 0 0 -4.7008 -2.2730 -4.0623 H 0 0 0 0 0 0 -5.6105 -1.1599 -5.0615 H 0 0 0 0 0 0 -7.8946 -4.5392 -1.4332 H 0 0 0 0 0 0 -6.7564 -2.7651 -4.2755 N 0 3 0 0 0 0 -6.7250 -3.3013 -3.4076 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 3 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 52 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01897913 > 69.4744 > 0.000140739 > 1 > ZINC01897913-376 $$$$ ZINC01899878 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.9228 -7.1505 -2.2005 C 0 0 0 0 0 0 1.0495 -5.8795 -2.0899 C 0 0 0 0 0 0 -0.2591 -6.2479 -1.3567 C 0 0 0 0 0 0 0.6406 -5.4271 -3.5105 C 0 0 0 0 0 0 2.1316 -5.0673 0.0495 C 0 0 0 0 0 0 2.9077 -4.1392 -2.1045 C 0 0 0 0 0 0 2.4960 -2.8057 -2.7530 C 0 0 0 0 0 0 1.8505 -2.0745 -1.7374 O 0 0 0 0 0 0 1.1906 -0.9408 -2.0331 C 0 0 0 0 0 0 1.2011 -0.4153 -3.1445 O 0 0 0 0 0 0 0.4728 -0.3634 -0.7796 C 0 0 0 0 0 0 -0.4475 0.8533 -1.0303 C 0 0 0 0 0 0 -1.2021 1.0207 -2.2211 C 0 0 0 0 0 0 -2.0431 2.1366 -2.3972 C 0 0 0 0 0 0 -2.1591 3.1006 -1.3808 C 0 0 0 0 0 0 -1.4394 2.9416 -0.1840 C 0 0 0 0 0 0 -0.5977 1.8264 -0.0099 C 0 0 0 0 0 0 -0.3472 -1.5093 -0.1446 C 0 0 0 0 0 0 -1.4857 -2.0303 -0.8079 C 0 0 0 0 0 0 -2.2306 -3.0852 -0.2468 C 0 0 0 0 0 0 -1.8450 -3.6431 0.9854 C 0 0 0 0 0 0 -0.7176 -3.1395 1.6585 C 0 0 0 0 0 0 0.0239 -2.0805 1.0995 C 0 0 0 0 0 0 1.5375 0.0241 0.0722 O 0 0 0 0 0 0 2.1665 -7.5748 -1.2263 H 0 0 0 0 0 0 1.3989 -7.9338 -2.7512 H 0 0 0 0 0 0 2.8607 -6.9781 -2.7279 H 0 0 0 0 0 0 -0.8938 -5.3769 -1.1955 H 0 0 0 0 0 0 -0.8474 -6.9621 -1.9359 H 0 0 0 0 0 0 -0.0893 -6.7235 -0.3907 H 0 0 0 0 0 0 1.4947 -5.2474 -4.1636 H 0 0 0 0 0 0 0.0445 -6.1940 -4.0088 H 0 0 0 0 0 0 0.0300 -4.5230 -3.4905 H 0 0 0 0 0 0 2.5314 -4.1737 0.5320 H 0 0 0 0 0 0 1.2730 -5.3659 0.6494 H 0 0 0 0 0 0 2.8910 -5.8468 0.1210 H 0 0 0 0 0 0 3.3400 -4.8034 -2.8520 H 0 0 0 0 0 0 3.7276 -3.9235 -1.4169 H 0 0 0 0 0 0 1.8222 -2.9634 -3.5960 H 0 0 0 0 0 0 3.3669 -2.2618 -3.1224 H 0 0 0 0 0 0 -1.1551 0.2997 -3.0227 H 0 0 0 0 0 0 -2.6046 2.2536 -3.3134 H 0 0 0 0 0 0 -2.8064 3.9560 -1.5146 H 0 0 0 0 0 0 -1.5390 3.6735 0.6053 H 0 0 0 0 0 0 -0.0767 1.7203 0.9312 H 0 0 0 0 0 0 -1.8139 -1.6078 -1.7467 H 0 0 0 0 0 0 -3.1135 -3.4529 -0.7519 H 0 0 0 0 0 0 -2.4313 -4.4370 1.4278 H 0 0 0 0 0 0 -0.4381 -3.5455 2.6210 H 0 0 0 0 0 0 0.8712 -1.6977 1.6514 H 0 0 0 0 0 0 1.9113 0.8059 -0.3096 H 0 0 0 0 0 0 1.7678 -4.7720 -1.3644 N 0 3 1 0 0 0 1.0889 -4.0240 -1.2682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 52 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01899878 > 52_S_2_6_5_53 > 58.4386 > 0.000111527 > 1 > 52_S_2_6_5_53 > 52_S_2_6_5_53 > ZINC01899878-377 $$$$ ZINC01902087 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -9.7175 3.0808 -1.5967 C 0 0 0 0 0 0 -8.2800 2.6164 -1.7099 C 0 0 0 0 0 0 -7.2268 3.4782 -1.3477 C 0 0 0 0 0 0 -5.8874 3.0530 -1.4550 C 0 0 0 0 0 0 -5.5592 1.7579 -1.9273 C 0 0 0 0 0 0 -6.6466 0.9142 -2.2902 C 0 0 0 0 0 0 -7.9857 1.3253 -2.1865 C 0 0 0 0 0 0 -6.0735 -0.2617 -2.7176 N 0 0 0 0 0 0 -6.5973 -1.0561 -3.0607 H 0 0 0 0 0 0 -4.6907 -0.2069 -2.6496 C 0 0 0 0 0 0 -4.3292 1.0290 -2.1389 C 0 0 0 0 0 0 -2.9847 1.5393 -1.8880 C 0 0 0 0 0 0 -2.7046 2.7225 -1.6827 O 0 0 0 0 0 0 -1.8335 0.5345 -1.7931 C 0 0 0 0 0 0 0.4060 1.4369 -2.3355 C 0 0 0 0 0 0 1.4142 2.4992 -1.8989 C 0 0 0 0 0 0 1.9911 2.1545 -0.5448 C 0 0 0 0 0 0 3.2811 2.6093 -0.2091 C 0 0 0 0 0 0 3.8464 2.2684 1.0300 C 0 0 0 0 0 0 3.1433 1.4700 1.9496 C 0 0 0 0 0 0 1.8449 1.0172 1.6087 C 0 0 0 0 0 0 1.2514 1.3661 0.3714 C 0 0 0 0 0 0 -0.1611 0.8621 0.0417 C 0 0 1 0 0 0 -0.0888 -0.2275 0.0418 H 0 0 0 0 0 0 -1.1657 1.2942 1.1317 C 0 0 0 0 0 0 3.7898 1.1835 3.1333 O 0 0 0 0 0 0 3.1039 0.4132 4.1097 C 0 0 0 0 0 0 5.0928 2.7033 1.3529 O 0 0 0 0 0 0 -3.8958 -1.3894 -3.1158 C 0 0 0 0 0 0 -10.0321 3.5633 -2.5225 H 0 0 0 0 0 0 -10.3868 2.2423 -1.4021 H 0 0 0 0 0 0 -9.8335 3.7964 -0.7819 H 0 0 0 0 0 0 -7.4447 4.4749 -0.9873 H 0 0 0 0 0 0 -5.1020 3.7380 -1.1731 H 0 0 0 0 0 0 -8.7851 0.6585 -2.4738 H 0 0 0 0 0 0 -1.6421 0.0982 -2.7729 H 0 0 0 0 0 0 -2.1077 -0.2690 -1.1091 H 0 0 0 0 0 0 -0.0331 1.7354 -3.2893 H 0 0 0 0 0 0 0.9074 0.4804 -2.4968 H 0 0 0 0 0 0 0.9486 3.4851 -1.8454 H 0 0 0 0 0 0 2.2185 2.5729 -2.6339 H 0 0 0 0 0 0 3.8535 3.2169 -0.8966 H 0 0 0 0 0 0 1.2954 0.3950 2.2976 H 0 0 0 0 0 0 -1.2315 2.3813 1.2025 H 0 0 0 0 0 0 -2.1712 0.9141 0.9509 H 0 0 0 0 0 0 -0.8800 0.9279 2.1179 H 0 0 0 0 0 0 2.1853 0.9045 4.4334 H 0 0 0 0 0 0 2.8702 -0.5853 3.7382 H 0 0 0 0 0 0 3.7402 0.2962 4.9872 H 0 0 0 0 0 0 5.3263 2.3924 2.2183 H 0 0 0 0 0 0 -3.3504 -1.8557 -2.2954 H 0 0 0 0 0 0 -4.5453 -2.1579 -3.5386 H 0 0 0 0 0 0 -3.1920 -1.1111 -3.9005 H 0 0 0 0 0 0 -0.6483 1.2870 -1.3051 N 0 3 2 0 0 0 -1.0341 2.2227 -1.1840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 54 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01902087 > 23_R_54_22_25_24 > 54_S_23_14_15_55 > 15.2542 > 9.06998e-05 > 1 > 23_R_54_22_25_24 > 54_S_23_14_15_55 > 23_R_54_22_25_24 > 54_S_23_14_15_55 > ZINC01902087-378 $$$$ ZINC01902975 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.3412 4.0100 -3.6441 C 0 0 0 0 0 0 -2.5338 3.1637 -2.8612 C 0 0 0 0 0 0 -1.2618 3.5949 -2.4389 C 0 0 0 0 0 0 -0.7913 4.8758 -2.8035 C 0 0 0 0 0 0 -1.6085 5.7259 -3.5810 C 0 0 0 0 0 0 -2.8802 5.2911 -4.0011 C 0 0 0 0 0 0 0.5868 5.3371 -2.3708 C 0 0 0 0 0 0 1.8717 3.8528 -3.8980 C 0 0 0 0 0 0 2.7909 3.8128 -5.1319 C 0 0 0 0 0 0 3.9632 4.6856 -5.0141 N 0 0 0 0 0 0 3.7121 6.0228 -4.4685 C 0 0 0 0 0 0 2.7923 6.0196 -3.2385 C 0 0 0 0 0 0 5.0343 4.5417 -5.8987 C 0 0 0 0 0 0 5.6058 5.5088 -6.5142 N 0 0 0 0 0 0 6.6417 5.0229 -7.2978 C 0 0 0 0 0 0 7.3463 5.7611 -7.9832 O 0 0 0 0 0 0 6.8183 3.5669 -7.2360 C 0 0 0 0 0 0 7.8015 2.9232 -7.9025 C 0 0 0 0 0 0 8.0641 1.4749 -7.9582 C 0 0 0 0 0 0 9.4052 1.0364 -7.9872 C 0 0 0 0 0 0 9.7116 -0.3379 -8.0202 C 0 0 0 0 0 0 8.6758 -1.2903 -8.0253 C 0 0 0 0 0 0 7.3346 -0.8650 -7.9990 C 0 0 0 0 0 0 7.0309 0.5101 -7.9638 C 0 0 0 0 0 0 5.6264 2.8807 -6.1383 S 0 0 0 0 0 0 -4.3210 3.6798 -3.9623 H 0 0 0 0 0 0 -2.8989 2.1851 -2.5799 H 0 0 0 0 0 0 -0.6627 2.9316 -1.8303 H 0 0 0 0 0 0 -1.2831 6.7195 -3.8563 H 0 0 0 0 0 0 -3.5118 5.9412 -4.5917 H 0 0 0 0 0 0 0.4989 6.3703 -2.0288 H 0 0 0 0 0 0 0.9340 4.7569 -1.5133 H 0 0 0 0 0 0 2.3528 3.3334 -3.0668 H 0 0 0 0 0 0 0.9609 3.2972 -4.1260 H 0 0 0 0 0 0 2.2338 4.1159 -6.0206 H 0 0 0 0 0 0 3.0845 2.7766 -5.3046 H 0 0 0 0 0 0 3.2831 6.6416 -5.2592 H 0 0 0 0 0 0 4.6604 6.4950 -4.2002 H 0 0 0 0 0 0 2.5502 7.0498 -2.9709 H 0 0 0 0 0 0 3.3225 5.5909 -2.3854 H 0 0 0 0 0 0 8.4631 3.5151 -8.5211 H 0 0 0 0 0 0 10.2116 1.7559 -7.9804 H 0 0 0 0 0 0 10.7426 -0.6610 -8.0431 H 0 0 0 0 0 0 8.9108 -2.3449 -8.0549 H 0 0 0 0 0 0 6.5388 -1.5956 -8.0136 H 0 0 0 0 0 0 5.9958 0.8133 -7.9687 H 0 0 0 0 0 0 1.5548 5.2459 -3.4928 N 0 3 0 0 0 0 1.0948 5.6772 -4.2828 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 47 1 0 0 0 13 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01902975 > 48.9469 > 9.56005e-05 > 1 > ZINC01902975-379 $$$$ ZINC01904621 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.6081 0.1719 5.3665 C 0 0 0 0 0 0 -0.7013 0.3408 4.1366 C 0 0 0 0 0 0 0.7333 -0.2378 4.2926 C 0 0 1 0 0 0 1.2380 0.3315 5.0764 H 0 0 0 0 0 0 0.6715 -1.7204 4.7433 C 0 0 0 0 0 0 2.0598 -2.3493 4.8997 C 0 0 0 0 0 0 2.8518 -2.1885 3.6033 C 0 0 0 0 0 0 2.9184 -0.7102 3.1993 C 0 0 0 0 0 0 1.6258 1.2502 2.4515 C 0 0 0 0 0 0 2.1808 1.2202 1.0297 C 0 0 0 0 0 0 1.5350 0.4270 0.0540 C 0 0 0 0 0 0 2.0026 0.4188 -1.2726 C 0 0 0 0 0 0 3.1250 1.1892 -1.6262 C 0 0 0 0 0 0 3.7998 1.9621 -0.6555 C 0 0 0 0 0 0 3.3218 1.9812 0.6750 C 0 0 0 0 0 0 3.9501 2.7332 1.6430 O 0 0 0 0 0 0 5.0295 3.5327 1.3949 C 0 0 0 0 0 0 5.5484 4.1936 2.2878 O 0 0 0 0 0 0 5.5304 3.5348 0.0050 C 0 0 0 0 0 0 4.9859 2.7800 -0.9702 C 0 0 0 0 0 0 5.5365 2.8782 -2.3318 C 0 0 0 0 0 0 6.0958 1.7406 -2.9521 C 0 0 0 0 0 0 6.6265 1.8379 -4.2533 C 0 0 0 0 0 0 6.6022 3.0707 -4.9340 C 0 0 0 0 0 0 6.0497 4.2082 -4.3137 C 0 0 0 0 0 0 5.5186 4.1142 -3.0125 C 0 0 0 0 0 0 0.4690 -0.3530 0.4085 O 0 0 0 0 0 0 -2.5375 0.7288 5.2379 H 0 0 0 0 0 0 -1.8899 -0.8682 5.5333 H 0 0 0 0 0 0 -1.1306 0.5446 6.2739 H 0 0 0 0 0 0 -0.6618 1.4149 3.9608 H 0 0 0 0 0 0 -1.1971 -0.0992 3.2693 H 0 0 0 0 0 0 0.0831 -2.3043 4.0331 H 0 0 0 0 0 0 0.1610 -1.8100 5.7029 H 0 0 0 0 0 0 1.9684 -3.4061 5.1577 H 0 0 0 0 0 0 2.5936 -1.8776 5.7270 H 0 0 0 0 0 0 2.3934 -2.7785 2.8075 H 0 0 0 0 0 0 3.8601 -2.5860 3.7344 H 0 0 0 0 0 0 3.4867 -0.6419 2.2710 H 0 0 0 0 0 0 3.4808 -0.1440 3.9445 H 0 0 0 0 0 0 2.1859 1.9128 3.1120 H 0 0 0 0 0 0 0.6389 1.6930 2.3394 H 0 0 0 0 0 0 1.5159 -0.1751 -2.0342 H 0 0 0 0 0 0 3.4618 1.1784 -2.6533 H 0 0 0 0 0 0 6.3804 4.1685 -0.2059 H 0 0 0 0 0 0 6.1261 0.7937 -2.4330 H 0 0 0 0 0 0 7.0579 0.9689 -4.7296 H 0 0 0 0 0 0 7.0122 3.1457 -5.9316 H 0 0 0 0 0 0 6.0359 5.1539 -4.8368 H 0 0 0 0 0 0 5.0966 4.9925 -2.5450 H 0 0 0 0 0 0 0.0112 -0.7113 -0.3463 H 0 0 0 0 0 0 1.5578 -0.1154 3.0421 N 0 3 2 0 0 0 1.0815 -0.6480 2.3195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 52 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 52 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01904621 > 3_S_52_5_2_4 > 52_R_3_9_8_53 > 40.2116 > 9.86295e-05 > 1 > 3_S_52_5_2_4 > 52_R_3_9_8_53 > 3_S_52_5_2_4 > 52_R_3_9_8_53 > ZINC01904621-380 $$$$ ZINC01904624 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.5219 5.2400 1.7320 C 0 0 0 0 0 0 1.1576 3.8014 1.3307 C 0 0 0 0 0 0 -0.3587 3.4607 1.4051 C 0 0 2 0 0 0 -0.8795 4.0771 0.6689 H 0 0 0 0 0 0 -0.9145 3.8182 2.8085 C 0 0 0 0 0 0 -2.3980 3.4738 2.9668 C 0 0 0 0 0 0 -2.6226 1.9999 2.6379 C 0 0 0 0 0 0 -2.0982 1.6842 1.2317 C 0 0 0 0 0 0 -0.1306 1.5524 -0.2342 C 0 0 0 0 0 0 -0.1319 0.0299 -0.3424 C 0 0 0 0 0 0 -1.0435 -0.6388 -1.1899 C 0 0 0 0 0 0 -0.9915 -2.0401 -1.3131 C 0 0 0 0 0 0 -0.0427 -2.7783 -0.5814 C 0 0 0 0 0 0 0.8504 -2.1255 0.2967 C 0 0 0 0 0 0 0.8031 -0.7185 0.4102 C 0 0 0 0 0 0 1.6468 -0.0416 1.2630 O 0 0 0 0 0 0 2.6036 -0.6574 2.0168 C 0 0 0 0 0 0 3.3223 -0.0087 2.7688 O 0 0 0 0 0 0 2.6907 -2.1269 1.8847 C 0 0 0 0 0 0 1.8551 -2.8424 1.1043 C 0 0 0 0 0 0 2.0453 -4.2990 1.0122 C 0 0 0 0 0 0 1.0175 -5.1740 1.4243 C 0 0 0 0 0 0 1.2039 -6.5676 1.3405 C 0 0 0 0 0 0 2.4168 -7.0883 0.8491 C 0 0 0 0 0 0 3.4456 -6.2162 0.4431 C 0 0 0 0 0 0 3.2624 -4.8221 0.5259 C 0 0 0 0 0 0 -1.9855 0.0700 -1.8761 O 0 0 0 0 0 0 1.3879 5.4185 2.7994 H 0 0 0 0 0 0 2.5711 5.4449 1.5133 H 0 0 0 0 0 0 0.9279 5.9745 1.1865 H 0 0 0 0 0 0 1.7355 3.1082 1.9455 H 0 0 0 0 0 0 1.5275 3.6938 0.3125 H 0 0 0 0 0 0 -0.3367 3.3089 3.5822 H 0 0 0 0 0 0 -0.8036 4.8854 3.0048 H 0 0 0 0 0 0 -2.7284 3.6882 3.9849 H 0 0 0 0 0 0 -3.0018 4.1029 2.3099 H 0 0 0 0 0 0 -2.1283 1.3695 3.3794 H 0 0 0 0 0 0 -3.6870 1.7655 2.7006 H 0 0 0 0 0 0 -2.6795 2.2291 0.4850 H 0 0 0 0 0 0 -2.2737 0.6251 1.0404 H 0 0 0 0 0 0 0.9047 1.8402 -0.3980 H 0 0 0 0 0 0 -0.6920 2.0176 -1.0455 H 0 0 0 0 0 0 -1.6738 -2.5671 -1.9660 H 0 0 0 0 0 0 -0.0126 -3.8521 -0.7014 H 0 0 0 0 0 0 3.4576 -2.6247 2.4617 H 0 0 0 0 0 0 0.0872 -4.7829 1.8098 H 0 0 0 0 0 0 0.4191 -7.2400 1.6570 H 0 0 0 0 0 0 2.5603 -8.1581 0.7871 H 0 0 0 0 0 0 4.3766 -6.6187 0.0694 H 0 0 0 0 0 0 4.0576 -4.1616 0.2109 H 0 0 0 0 0 0 -2.4722 -0.4465 -2.5082 H 0 0 0 0 0 0 -0.6507 2.0214 1.0826 N 0 3 1 0 0 0 -0.1518 1.4792 1.7745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 52 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 52 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01904624 > 3_R_52_5_2_4 > 52_S_3_9_8_53 > 41.8763 > 5.24857e-05 > 1 > 3_R_52_5_2_4 > 52_S_3_9_8_53 > 3_R_52_5_2_4 > 52_S_3_9_8_53 > ZINC01904624-381 $$$$ ZINC01905917 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.0107 -0.7897 0.3220 C 0 0 0 0 0 0 -0.2111 -0.1145 0.1249 C 0 0 0 0 0 0 -0.2251 1.2788 -0.0842 C 0 0 0 0 0 0 0.9923 1.9883 -0.0937 C 0 0 0 0 0 0 2.2137 1.3235 0.1020 C 0 0 0 0 0 0 2.2247 -0.0727 0.3107 C 0 0 0 0 0 0 3.4761 2.1371 0.0789 C 0 0 0 0 0 0 4.5703 1.5767 0.2031 O 0 0 0 0 0 0 3.3447 3.4850 -0.0966 N 0 0 0 0 0 0 2.1498 4.1185 -0.3153 C 0 0 0 0 0 0 2.0687 5.3251 -0.5396 O 0 0 0 0 0 0 1.0263 3.3797 -0.3001 N 0 0 0 0 0 0 0.1548 3.8664 -0.4522 H 0 0 0 0 0 0 4.5722 4.3121 -0.0588 C 0 0 0 0 0 0 5.2088 4.4683 -1.4539 C 0 0 0 0 0 0 6.4812 5.3259 -1.4177 C 0 0 0 0 0 0 7.1165 5.4866 -2.8117 C 0 0 0 0 0 0 8.6391 6.8793 -4.1927 C 0 0 0 0 0 0 9.6347 8.0666 -4.1542 C 0 0 0 0 0 0 10.7389 7.7687 -3.1922 C 0 0 0 0 0 0 12.0364 8.3519 -2.9919 C 0 0 0 0 0 0 12.8074 9.3853 -3.5692 C 0 0 0 0 0 0 14.0987 9.6797 -3.0772 C 0 0 0 0 0 0 14.6436 8.9485 -1.9998 C 0 0 0 0 0 0 13.8967 7.9133 -1.4044 C 0 0 0 0 0 0 12.6170 7.6358 -1.9069 C 0 0 0 0 0 0 11.7308 6.6693 -1.4633 O 0 0 0 0 0 0 10.6277 6.7815 -2.2556 C 0 0 0 0 0 0 9.4648 5.8715 -2.0647 C 0 0 0 0 0 0 1.0161 -1.8589 0.4835 H 0 0 0 0 0 0 -1.1397 -0.6676 0.1356 H 0 0 0 0 0 0 -1.1675 1.7867 -0.2332 H 0 0 0 0 0 0 3.1597 -0.5941 0.4637 H 0 0 0 0 0 0 4.3572 5.2961 0.3635 H 0 0 0 0 0 0 5.2999 3.8876 0.6363 H 0 0 0 0 0 0 5.4434 3.4816 -1.8580 H 0 0 0 0 0 0 4.4822 4.9167 -2.1342 H 0 0 0 0 0 0 6.2332 6.3054 -1.0048 H 0 0 0 0 0 0 7.1836 4.8623 -0.7239 H 0 0 0 0 0 0 7.4055 4.5134 -3.2141 H 0 0 0 0 0 0 6.3522 5.8798 -3.4849 H 0 0 0 0 0 0 9.0758 6.0480 -4.7505 H 0 0 0 0 0 0 7.7478 7.1861 -4.7431 H 0 0 0 0 0 0 10.0333 8.2555 -5.1528 H 0 0 0 0 0 0 9.1209 8.9818 -3.8549 H 0 0 0 0 0 0 12.4111 9.9577 -4.3945 H 0 0 0 0 0 0 14.6800 10.4737 -3.5288 H 0 0 0 0 0 0 15.6344 9.1840 -1.6327 H 0 0 0 0 0 0 14.2982 7.3439 -0.5793 H 0 0 0 0 0 0 9.2415 5.7851 -1.0009 H 0 0 0 0 0 0 9.7237 4.8740 -2.4238 H 0 0 0 0 0 0 8.2852 6.4051 -2.8154 N 0 3 2 0 0 0 8.0125 7.2420 -2.3192 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 28 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01905917 > 52_R_29_18_17_53 > 36.8033 > 6.32469e-05 > 1 > 52_R_29_18_17_53 > 52_R_29_18_17_53 > ZINC01905917-382 $$$$ ZINC01905921 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -14.4316 2.5202 -2.8978 C 0 0 0 0 0 0 -14.6018 3.2635 -1.7100 C 0 0 0 0 0 0 -13.4814 3.8212 -1.0638 C 0 0 0 0 0 0 -12.2132 3.6194 -1.6277 C 0 0 0 0 0 0 -12.0044 2.8764 -2.8241 C 0 0 0 0 0 0 -13.1455 2.3275 -3.4503 C 0 0 0 0 0 0 -10.5870 2.9047 -3.0566 C 0 0 0 0 0 0 -10.0575 3.6325 -2.0299 C 0 0 0 0 0 0 -10.9977 4.0777 -1.1495 O 0 0 0 0 0 0 -8.6189 3.9603 -1.8292 C 0 0 0 0 0 0 -8.3304 2.9853 -4.1066 C 0 0 0 0 0 0 -9.7261 2.3115 -4.1245 C 0 0 0 0 0 0 -6.3387 3.4487 -2.6993 C 0 0 0 0 0 0 -5.6537 3.1402 -1.3541 C 0 0 0 0 0 0 -4.1610 3.4957 -1.3764 C 0 0 0 0 0 0 -3.4912 3.3205 -0.0016 C 0 0 0 0 0 0 -2.1210 3.8301 -0.0026 N 0 0 0 0 0 0 -0.9596 3.0398 0.0330 C 0 0 0 0 0 0 -0.7789 1.6454 0.0314 C 0 0 0 0 0 0 0.5525 1.1669 0.0738 C 0 0 0 0 0 0 1.6500 2.0669 0.1151 C 0 0 0 0 0 0 1.4419 3.4663 0.1152 C 0 0 0 0 0 0 0.1111 3.9104 0.0729 C 0 0 0 0 0 0 -0.4221 5.1987 0.0625 N 0 0 0 0 0 0 0.1202 6.0468 0.0890 H 0 0 0 0 0 0 -1.7604 5.1353 0.0168 C 0 0 0 0 0 0 -2.5244 6.0955 -0.0214 O 0 0 0 0 0 0 -15.2985 2.0955 -3.3880 H 0 0 0 0 0 0 -15.5927 3.4043 -1.2975 H 0 0 0 0 0 0 -13.5934 4.3928 -0.1545 H 0 0 0 0 0 0 -13.0395 1.7560 -4.3602 H 0 0 0 0 0 0 -8.3566 3.8152 -0.7809 H 0 0 0 0 0 0 -8.4524 5.0135 -2.0618 H 0 0 0 0 0 0 -8.3973 3.9870 -4.5369 H 0 0 0 0 0 0 -7.6577 2.4168 -4.7514 H 0 0 0 0 0 0 -10.1895 2.4330 -5.1055 H 0 0 0 0 0 0 -9.6294 1.2361 -3.9661 H 0 0 0 0 0 0 -6.2169 4.5032 -2.9560 H 0 0 0 0 0 0 -5.8184 2.8852 -3.4762 H 0 0 0 0 0 0 -5.7674 2.0851 -1.0995 H 0 0 0 0 0 0 -6.1201 3.7089 -0.5490 H 0 0 0 0 0 0 -4.0508 4.5331 -1.6986 H 0 0 0 0 0 0 -3.6364 2.8888 -2.1164 H 0 0 0 0 0 0 -3.5082 2.2752 0.3061 H 0 0 0 0 0 0 -4.0485 3.8697 0.7599 H 0 0 0 0 0 0 -1.6131 0.9611 0.0013 H 0 0 0 0 0 0 0.7382 0.1020 0.0769 H 0 0 0 0 0 0 2.6583 1.6785 0.1490 H 0 0 0 0 0 0 2.2729 4.1564 0.1482 H 0 0 0 0 0 0 -7.7817 3.0922 -2.7157 N 0 3 1 0 0 0 -7.8685 2.1613 -2.3330 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 50 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01905921 > 50_R_10_11_13_51 > 57.2624 > 9.05242e-05 > 1 > 50_R_10_11_13_51 > 50_R_10_11_13_51 > ZINC01905921-383 $$$$ ZINC01905924 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -15.6230 1.9020 -3.5937 C 0 0 0 0 0 0 -14.4130 2.5016 -2.9055 C 0 0 0 0 0 0 -14.5823 3.2401 -1.7130 C 0 0 0 0 0 0 -13.4643 3.7991 -1.0650 C 0 0 0 0 0 0 -12.1959 3.6039 -1.6290 C 0 0 0 0 0 0 -11.9844 2.8655 -2.8270 C 0 0 0 0 0 0 -13.1235 2.3150 -3.4553 C 0 0 0 0 0 0 -10.5668 2.8986 -3.0588 C 0 0 0 0 0 0 -10.0401 3.6249 -2.0298 C 0 0 0 0 0 0 -10.9821 4.0646 -1.1487 O 0 0 0 0 0 0 -8.6027 3.9564 -1.8273 C 0 0 0 0 0 0 -8.3100 2.9884 -4.1072 C 0 0 0 0 0 0 -9.7039 2.3109 -4.1280 C 0 0 0 0 0 0 -6.3205 3.4524 -2.6969 C 0 0 0 0 0 0 -5.6360 3.1420 -1.3520 C 0 0 0 0 0 0 -4.1439 3.5001 -1.3723 C 0 0 0 0 0 0 -3.4749 3.3227 0.0026 C 0 0 0 0 0 0 -2.1053 3.8340 0.0037 N 0 0 0 0 0 0 -0.9430 3.0449 0.0381 C 0 0 0 0 0 0 -0.7607 1.6507 0.0335 C 0 0 0 0 0 0 0.5713 1.1737 0.0756 C 0 0 0 0 0 0 1.6677 2.0749 0.1197 C 0 0 0 0 0 0 1.4580 3.4741 0.1228 C 0 0 0 0 0 0 0.1267 3.9167 0.0807 C 0 0 0 0 0 0 -0.4080 5.2044 0.0729 N 0 0 0 0 0 0 0.1333 6.0531 0.1017 H 0 0 0 0 0 0 -1.7462 5.1396 0.0262 C 0 0 0 0 0 0 -2.5112 6.0989 -0.0103 O 0 0 0 0 0 0 -15.8264 0.9052 -3.2011 H 0 0 0 0 0 0 -16.5086 2.5181 -3.4327 H 0 0 0 0 0 0 -15.4663 1.8216 -4.6698 H 0 0 0 0 0 0 -15.5704 3.3787 -1.2931 H 0 0 0 0 0 0 -13.5789 4.3664 -0.1535 H 0 0 0 0 0 0 -13.0067 1.7462 -4.3654 H 0 0 0 0 0 0 -8.3406 3.8093 -0.7793 H 0 0 0 0 0 0 -8.4390 5.0106 -2.0572 H 0 0 0 0 0 0 -8.3793 3.9911 -4.5346 H 0 0 0 0 0 0 -7.6354 2.4235 -4.7531 H 0 0 0 0 0 0 -10.1672 2.4342 -5.1089 H 0 0 0 0 0 0 -9.6045 1.2352 -3.9728 H 0 0 0 0 0 0 -6.2009 4.5079 -2.9508 H 0 0 0 0 0 0 -5.7983 2.8922 -3.4749 H 0 0 0 0 0 0 -5.7480 2.0861 -1.1001 H 0 0 0 0 0 0 -6.1041 3.7078 -0.5459 H 0 0 0 0 0 0 -4.0353 4.5385 -1.6919 H 0 0 0 0 0 0 -3.6177 2.8960 -2.1134 H 0 0 0 0 0 0 -3.4908 2.2767 0.3080 H 0 0 0 0 0 0 -4.0334 3.8696 0.7649 H 0 0 0 0 0 0 -1.5940 0.9656 0.0014 H 0 0 0 0 0 0 0.7582 0.1090 0.0764 H 0 0 0 0 0 0 2.6765 1.6876 0.1533 H 0 0 0 0 0 0 2.2881 4.1651 0.1579 H 0 0 0 0 0 0 -7.7627 3.0927 -2.7156 N 0 3 1 0 0 0 -7.8478 2.1606 -2.3355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 53 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01905924 > 53_R_11_12_14_54 > 53.7007 > 6.49027e-05 > 1 > 53_R_11_12_14_54 > 53_R_11_12_14_54 > ZINC01905924-384 $$$$ ZINC01905927 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -1.5778 -0.6235 -0.4836 C 0 0 0 0 0 0 -0.3063 0.1269 -0.1409 C 0 0 0 0 0 0 0.7554 -0.5525 0.4974 C 0 0 0 0 0 0 1.9395 0.1366 0.8221 C 0 0 0 0 0 0 2.0323 1.4979 0.5002 C 0 0 0 0 0 0 0.9844 2.2175 -0.1394 C 0 0 0 0 0 0 -0.1915 1.5011 -0.4545 C 0 0 0 0 0 0 1.4704 3.5613 -0.2883 C 0 0 0 0 0 0 2.7258 3.5627 0.2482 C 0 0 0 0 0 0 3.1024 2.3454 0.7313 O 0 0 0 0 0 0 3.6429 4.7313 0.3467 C 0 0 0 0 0 0 1.6620 6.0408 -0.4201 C 0 0 0 0 0 0 0.8698 4.7926 -0.8858 C 0 0 0 0 0 0 3.9081 7.0989 -0.3894 C 0 0 0 0 0 0 5.3590 6.9866 -0.8952 C 0 0 0 0 0 0 6.0624 8.3493 -0.9228 C 0 0 0 0 0 0 7.4655 8.2772 -1.5458 C 0 0 0 0 0 0 8.0343 9.5993 -1.7381 N 0 0 0 0 0 0 7.7329 10.4322 -2.7484 C 0 0 0 0 0 0 8.4231 11.6129 -3.0722 C 0 0 0 0 0 0 9.5460 12.2460 -2.4934 C 0 0 0 0 0 0 10.0122 13.4534 -3.0658 C 0 0 0 0 0 0 9.3687 14.0177 -4.1952 C 0 0 0 0 0 0 8.2463 13.3819 -4.7705 C 0 0 0 0 0 0 7.8032 12.1868 -4.1855 C 0 0 0 0 0 0 6.7531 11.3326 -4.4995 O 0 0 0 0 0 0 6.7237 10.2367 -3.5897 N 0 0 0 0 0 0 -1.3663 -1.6714 -0.7003 H 0 0 0 0 0 0 -2.2774 -0.5837 0.3520 H 0 0 0 0 0 0 -2.0654 -0.1954 -1.3599 H 0 0 0 0 0 0 0.6627 -1.6035 0.7394 H 0 0 0 0 0 0 2.7590 -0.3703 1.3092 H 0 0 0 0 0 0 -1.0111 2.0101 -0.9389 H 0 0 0 0 0 0 4.6497 4.4305 0.0552 H 0 0 0 0 0 0 3.6914 5.0662 1.3841 H 0 0 0 0 0 0 1.3406 6.9012 -1.0100 H 0 0 0 0 0 0 1.4157 6.2693 0.6191 H 0 0 0 0 0 0 0.8845 4.7198 -1.9747 H 0 0 0 0 0 0 -0.1803 4.8865 -0.6025 H 0 0 0 0 0 0 3.4091 7.8778 -0.9697 H 0 0 0 0 0 0 3.8900 7.4346 0.6494 H 0 0 0 0 0 0 5.9418 6.3065 -0.2729 H 0 0 0 0 0 0 5.3662 6.5735 -1.9056 H 0 0 0 0 0 0 5.4515 9.0491 -1.4956 H 0 0 0 0 0 0 6.1309 8.7613 0.0854 H 0 0 0 0 0 0 8.1346 7.6890 -0.9161 H 0 0 0 0 0 0 7.4260 7.7758 -2.5150 H 0 0 0 0 0 0 8.8777 9.8266 -1.2325 H 0 0 0 0 0 0 10.0404 11.8208 -1.6329 H 0 0 0 0 0 0 10.8707 13.9527 -2.6377 H 0 0 0 0 0 0 9.7389 14.9400 -4.6197 H 0 0 0 0 0 0 7.7435 13.7970 -5.6315 H 0 0 0 0 0 0 3.1423 5.8334 -0.5325 N 0 3 1 0 0 0 3.2817 5.5036 -1.4774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 53 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 27 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01905927 > 53_R_11_12_14_54 > 33.8106 > 9.34804e-05 > 1 > 53_R_11_12_14_54 > 53_R_11_12_14_54 > ZINC01905927-385 $$$$ ZINC01905947 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -0.0432 0.9463 0.2255 C 0 0 0 0 0 0 1.1818 1.6467 0.2462 C 0 0 0 0 0 0 1.1875 3.0531 0.1740 C 0 0 0 0 0 0 -0.0395 3.7253 0.0811 C 0 0 0 0 0 0 -1.2946 3.0524 0.0583 C 0 0 0 0 0 0 -1.2703 1.6403 0.1331 C 0 0 0 0 0 0 -2.2900 4.0861 -0.0378 C 0 0 0 0 0 0 -1.5937 5.2597 -0.0794 C 0 0 0 0 0 0 -0.2451 5.0912 0.0062 O 0 0 0 0 0 0 -2.1907 6.6162 -0.1319 C 0 0 0 0 0 0 -3.6866 6.4946 -0.5074 C 0 0 0 0 0 0 -3.7863 4.0377 -0.0940 C 0 0 0 0 0 0 -5.8473 5.3944 0.0980 C 0 0 0 0 0 0 -6.5113 6.4829 0.9622 C 0 0 0 0 0 0 -8.0439 6.4584 0.8692 C 0 0 0 0 0 0 -8.6786 7.5710 1.7125 C 0 0 0 0 0 0 -10.1247 7.5887 1.5962 N 0 0 0 0 0 0 -10.9071 8.5696 2.0754 C 0 0 0 0 0 0 -12.3128 8.5706 2.0796 C 0 0 0 0 0 0 -13.2661 7.6334 1.6214 C 0 0 0 0 0 0 -14.6402 7.9359 1.7736 C 0 0 0 0 0 0 -15.0542 9.1518 2.3722 C 0 0 0 0 0 0 -14.0982 10.0860 2.8287 C 0 0 0 0 0 0 -12.7430 9.7637 2.6668 C 0 0 0 0 0 0 -11.5800 10.4467 2.9998 O 0 0 0 0 0 0 -10.4379 9.6832 2.6225 N 0 0 0 0 0 0 -0.0357 -0.1351 0.2806 H 0 0 0 0 0 0 2.1156 1.1035 0.3171 H 0 0 0 0 0 0 2.1148 3.6070 0.1887 H 0 0 0 0 0 0 -2.1897 1.0752 0.1179 H 0 0 0 0 0 0 -2.0770 7.0988 0.8400 H 0 0 0 0 0 0 -1.6610 7.2401 -0.8540 H 0 0 0 0 0 0 -4.1722 7.4540 -0.3310 H 0 0 0 0 0 0 -3.7738 6.2988 -1.5781 H 0 0 0 0 0 0 -4.1650 3.2895 0.6049 H 0 0 0 0 0 0 -4.1074 3.7286 -1.0908 H 0 0 0 0 0 0 -6.1254 5.5099 -0.9516 H 0 0 0 0 0 0 -6.2463 4.4280 0.4134 H 0 0 0 0 0 0 -6.2214 6.3583 2.0071 H 0 0 0 0 0 0 -6.1700 7.4748 0.6647 H 0 0 0 0 0 0 -8.3499 6.5777 -0.1719 H 0 0 0 0 0 0 -8.4220 5.4891 1.1988 H 0 0 0 0 0 0 -8.4163 7.4542 2.7657 H 0 0 0 0 0 0 -8.2935 8.5442 1.4009 H 0 0 0 0 0 0 -10.6069 6.7704 1.2612 H 0 0 0 0 0 0 -12.9565 6.7061 1.1639 H 0 0 0 0 0 0 -15.3856 7.2321 1.4294 H 0 0 0 0 0 0 -16.1078 9.3669 2.4807 H 0 0 0 0 0 0 -14.3942 11.0179 3.2875 H 0 0 0 0 0 0 -4.3662 5.3795 0.2328 N 0 3 2 0 0 0 -4.1672 5.5205 1.2141 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 50 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 26 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01905947 > 50_R_12_11_13_51 > 42.6222 > 8.02076e-05 > 1 > 50_R_12_11_13_51 > 50_R_12_11_13_51 > ZINC01905947-386 $$$$ ZINC01909706 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.1803 -4.7065 -0.1321 C 0 0 0 0 0 0 1.1907 -4.4322 0.1078 C 0 0 0 0 0 0 1.6342 -3.1314 0.2091 C 0 0 0 0 0 0 0.7369 -2.1188 0.0758 N 0 0 0 0 0 0 -0.6353 -2.3372 -0.1623 C 0 0 0 0 0 0 -1.0881 -3.6779 -0.2668 C 0 0 0 0 0 0 -1.2125 -1.1008 -0.2365 C 0 0 0 0 0 0 -0.1394 -0.1931 -0.0364 C 0 0 0 0 0 0 1.0232 -0.7826 0.1495 N 0 0 0 0 0 0 -0.2361 1.2761 -0.0211 C 0 0 0 0 0 0 -1.4908 1.9115 0.1009 C 0 0 0 0 0 0 -1.5922 3.3173 0.1125 C 0 0 0 0 0 0 -0.4305 4.1204 -0.0005 C 0 0 0 0 0 0 0.8202 3.4862 -0.1252 C 0 0 0 0 0 0 0.9185 2.0817 -0.1354 C 0 0 0 0 0 0 -0.4322 5.4983 0.0027 O 0 0 0 0 0 0 -1.6694 6.1709 0.1548 C 0 0 0 0 0 0 -1.3633 7.6735 0.1485 C 0 0 0 0 0 0 -2.6247 8.5417 0.3044 C 0 0 0 0 0 0 -1.6581 10.5525 1.4105 C 0 0 0 0 0 0 -1.2789 12.0307 1.2103 C 0 0 0 0 0 0 -2.5058 12.8734 0.8380 C 0 0 0 0 0 0 -3.2102 12.2694 -0.3838 C 0 0 0 0 0 0 -3.5517 10.7869 -0.1508 C 0 0 0 0 0 0 -0.5209 -5.7359 -0.2112 H 0 0 0 0 0 0 1.8990 -5.2497 0.2124 H 0 0 0 0 0 0 2.6645 -2.8476 0.3904 H 0 0 0 0 0 0 -2.1377 -3.8766 -0.4507 H 0 0 0 0 0 0 -2.2486 -0.8720 -0.4164 H 0 0 0 0 0 0 -2.3867 1.3178 0.1960 H 0 0 0 0 0 0 -2.5757 3.7483 0.2110 H 0 0 0 0 0 0 1.7180 4.0801 -0.2133 H 0 0 0 0 0 0 1.8898 1.6181 -0.2326 H 0 0 0 0 0 0 -2.3426 5.9162 -0.6658 H 0 0 0 0 0 0 -2.1446 5.8858 1.0952 H 0 0 0 0 0 0 -0.6518 7.8715 0.9503 H 0 0 0 0 0 0 -0.8534 7.9177 -0.7847 H 0 0 0 0 0 0 -3.3226 8.2571 -0.4856 H 0 0 0 0 0 0 -3.1281 8.3220 1.2482 H 0 0 0 0 0 0 -2.3100 10.4516 2.2807 H 0 0 0 0 0 0 -0.7516 9.9903 1.6357 H 0 0 0 0 0 0 -0.5181 12.1218 0.4328 H 0 0 0 0 0 0 -0.8248 12.4249 2.1216 H 0 0 0 0 0 0 -2.2081 13.9034 0.6317 H 0 0 0 0 0 0 -3.1966 12.9196 1.6821 H 0 0 0 0 0 0 -2.5761 12.3758 -1.2659 H 0 0 0 0 0 0 -4.1208 12.8320 -0.5990 H 0 0 0 0 0 0 -4.0098 10.3840 -1.0561 H 0 0 0 0 0 0 -4.2960 10.6962 0.6432 H 0 0 0 0 0 0 -2.3381 9.9993 0.2042 N 0 3 0 0 0 0 -1.6979 10.1154 -0.5699 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01909706 > 42.5501 > 9.19325e-05 > 1 > ZINC01909706-387 $$$$ ZINC01909960 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -14.3404 6.0609 -0.4574 C 0 0 0 0 0 0 -14.2632 4.6632 -0.3056 C 0 0 0 0 0 0 -13.0794 4.0703 0.1749 C 0 0 0 0 0 0 -11.9684 4.8747 0.5060 C 0 0 0 0 0 0 -12.0489 6.2750 0.3524 C 0 0 0 0 0 0 -13.2334 6.8664 -0.1282 C 0 0 0 0 0 0 -10.6919 4.2374 1.0153 C 0 0 0 0 0 0 -9.7354 3.8954 -0.1370 C 0 0 0 0 0 0 -8.4283 3.2446 0.3401 C 0 0 0 0 0 0 -7.4834 2.9159 -0.8312 C 0 0 0 0 0 0 -5.4168 1.6897 -1.5011 C 0 0 0 0 0 0 -3.9755 2.1516 -1.2551 C 0 0 0 0 0 0 -3.9409 2.5162 0.2263 C 0 0 2 0 0 0 -3.7688 1.6203 0.8257 H 0 0 0 0 0 0 -5.3529 3.0451 0.4728 C 0 0 0 0 0 0 -2.6749 3.7497 0.6152 S 0 0 0 0 0 0 -1.1346 3.0030 0.1956 C 0 0 0 0 0 0 -0.7303 1.8073 0.8228 C 0 0 0 0 0 0 0.4962 1.2096 0.4707 C 0 0 0 0 0 0 1.3137 1.8082 -0.5092 C 0 0 0 0 0 0 0.9092 3.0049 -1.1303 C 0 0 0 0 0 0 -0.3134 3.6063 -0.7755 C 0 0 0 0 0 0 2.4992 1.2412 -0.8658 O 0 0 0 0 0 0 -15.2501 6.5156 -0.8233 H 0 0 0 0 0 0 -15.1152 4.0471 -0.5556 H 0 0 0 0 0 0 -13.0336 2.9970 0.2890 H 0 0 0 0 0 0 -11.2073 6.9041 0.6035 H 0 0 0 0 0 0 -13.2958 7.9393 -0.2423 H 0 0 0 0 0 0 -10.9465 3.3402 1.5816 H 0 0 0 0 0 0 -10.2142 4.9192 1.7206 H 0 0 0 0 0 0 -9.5123 4.8078 -0.6932 H 0 0 0 0 0 0 -10.2472 3.2308 -0.8353 H 0 0 0 0 0 0 -8.6678 2.3357 0.8947 H 0 0 0 0 0 0 -7.9411 3.9205 1.0446 H 0 0 0 0 0 0 -7.2308 3.8252 -1.3811 H 0 0 0 0 0 0 -8.0100 2.2671 -1.5341 H 0 0 0 0 0 0 -5.7621 2.0188 -2.4835 H 0 0 0 0 0 0 -5.4773 0.6001 -1.4861 H 0 0 0 0 0 0 -3.7659 3.0347 -1.8622 H 0 0 0 0 0 0 -3.2357 1.3940 -1.5201 H 0 0 0 0 0 0 -5.6366 2.9883 1.5250 H 0 0 0 0 0 0 -5.4065 4.0944 0.1735 H 0 0 0 0 0 0 -1.3464 1.3509 1.5825 H 0 0 0 0 0 0 0.8027 0.2960 0.9590 H 0 0 0 0 0 0 1.5424 3.4647 -1.8758 H 0 0 0 0 0 0 -0.6140 4.5286 -1.2505 H 0 0 0 0 0 0 2.7625 0.4988 -0.3433 H 0 0 0 0 0 0 -6.2420 2.2303 -0.3892 N 0 3 1 0 0 0 -6.5232 1.4291 0.1600 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01909960 > 13_R_16_15_12_14 > 48_S_15_11_10_49 > 46.4382 > 9.84056e-05 > 1 > 13_R_16_15_12_14 > 48_S_15_11_10_49 > 13_R_16_15_12_14 > 48_S_15_11_10_49 > ZINC01909960-388 $$$$ ZINC01913155 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.2938 -1.7204 9.2347 C 0 0 0 0 0 0 0.0720 -0.8783 8.6372 C 0 0 0 0 0 0 1.8679 -0.8312 6.9440 C 0 0 0 0 0 0 2.9050 -1.6612 6.1432 C 0 0 0 0 0 0 3.3921 -0.9317 4.8688 C 0 0 0 0 0 0 4.3737 -1.6938 4.0989 N 0 0 0 0 0 0 4.9441 -1.3103 2.9360 C 0 0 0 0 0 0 4.7044 -0.0545 2.3365 C 0 0 0 0 0 0 5.2893 0.2726 1.0932 C 0 0 0 0 0 0 6.1510 -0.6730 0.5001 C 0 0 0 0 0 0 6.3836 -1.9054 1.1376 C 0 0 0 0 0 0 5.0385 1.5711 0.4495 C 0 0 0 0 0 0 5.9791 2.4925 0.0944 C 0 0 0 0 0 0 5.3154 3.5232 -0.4539 N 0 0 0 0 0 0 3.9848 3.3601 -0.5046 N 0 0 0 0 0 0 3.7842 2.1486 0.0313 C 0 0 0 0 0 0 2.4070 1.6048 0.0884 C 0 0 0 0 0 0 1.3328 2.2965 -0.5095 C 0 0 0 0 0 0 0.0460 1.7392 -0.4820 C 0 0 0 0 0 0 -0.1272 0.4981 0.1494 C 0 0 0 0 0 0 0.9917 -0.1235 0.7198 C 0 0 0 0 0 0 2.2269 0.4175 0.7173 N 0 0 0 0 0 0 6.0867 4.6404 -0.9097 C 0 0 0 0 0 0 7.5311 4.1891 -0.5531 C 0 0 0 0 0 0 7.4332 2.7778 0.0983 C 0 0 0 0 0 0 2.6720 -0.7634 9.5993 H 0 0 0 0 0 0 1.8395 -2.2399 10.0808 H 0 0 0 0 0 0 3.1452 -2.3227 8.9175 H 0 0 0 0 0 0 -0.6910 -0.8253 7.8584 H 0 0 0 0 0 0 -0.3595 -1.4371 9.4700 H 0 0 0 0 0 0 0.2698 0.1378 8.9843 H 0 0 0 0 0 0 2.3030 0.1220 7.2529 H 0 0 0 0 0 0 1.0447 -0.5813 6.2710 H 0 0 0 0 0 0 2.4644 -2.6200 5.8631 H 0 0 0 0 0 0 3.7697 -1.8837 6.7698 H 0 0 0 0 0 0 3.8371 0.0273 5.1411 H 0 0 0 0 0 0 2.5425 -0.7110 4.2191 H 0 0 0 0 0 0 4.6079 -2.6158 4.4367 H 0 0 0 0 0 0 4.0395 0.6705 2.7812 H 0 0 0 0 0 0 6.6208 -0.4581 -0.4524 H 0 0 0 0 0 0 7.0274 -2.6759 0.7267 H 0 0 0 0 0 0 1.4970 3.2435 -1.0064 H 0 0 0 0 0 0 -0.7876 2.2489 -0.9440 H 0 0 0 0 0 0 -1.1004 0.0287 0.1779 H 0 0 0 0 0 0 0.8913 -1.0800 1.2109 H 0 0 0 0 0 0 5.7821 5.5434 -0.3789 H 0 0 0 0 0 0 5.9402 4.7779 -1.9820 H 0 0 0 0 0 0 7.9934 4.9002 0.1328 H 0 0 0 0 0 0 8.1535 4.1601 -1.4485 H 0 0 0 0 0 0 7.8299 2.7803 1.1138 H 0 0 0 0 0 0 7.9793 2.0351 -0.4840 H 0 0 0 0 0 0 1.3090 -1.5320 8.1382 N 0 3 0 0 0 0 1.0181 -2.4569 7.8464 H 0 0 0 0 0 0 5.7785 -2.1767 2.3186 N 0 3 0 0 0 0 5.9800 -3.0938 2.7237 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 52 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 52 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 54 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 54 2 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC01913155 > 96.0414 > 4.13341e-05 > 1 > ZINC01913155-389 $$$$ ZINC01930776 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 1.3330 1.5251 -1.0216 C 0 0 0 0 0 0 -0.1510 1.4569 -0.6401 C 0 0 0 0 0 0 -0.6017 0.1086 -0.6150 O 0 0 0 0 0 0 -0.5323 -0.6328 0.5058 C 0 0 0 0 0 0 -0.0805 -0.1732 1.5620 O 0 0 0 0 0 0 -1.0382 -2.0187 0.3629 C 0 0 0 0 0 0 -1.5550 -2.6202 -0.8520 C 0 0 0 0 0 0 -1.9534 -3.9225 -0.6673 C 0 0 0 0 0 0 -1.7099 -4.4449 0.9646 S 0 0 0 0 0 0 -1.0543 -2.8941 1.4431 C 0 0 0 0 0 0 -0.6288 -2.6185 2.7105 N 0 0 0 0 0 0 -0.6101 -3.3949 3.8056 C 0 0 0 0 0 0 -0.9874 -4.5638 3.8716 O 0 0 0 0 0 0 -0.0724 -2.7707 5.0889 C 0 0 0 0 0 0 0.8216 -3.8143 7.1605 C 0 0 0 0 0 0 -1.6365 -3.5518 6.8501 C 0 0 0 0 0 0 -2.0379 -4.8105 7.5935 C 0 0 0 0 0 0 -2.4814 -5.9401 6.8710 C 0 0 0 0 0 0 -2.8366 -7.1189 7.5540 C 0 0 0 0 0 0 -2.7536 -7.1726 8.9582 C 0 0 0 0 0 0 -2.3194 -6.0461 9.6821 C 0 0 0 0 0 0 -1.9629 -4.8653 9.0029 C 0 0 0 0 0 0 -2.5356 -4.8715 -1.6660 C 0 0 0 0 0 0 -1.6721 -1.9564 -2.2025 C 0 0 0 0 0 0 1.9571 1.0178 -0.2856 H 0 0 0 0 0 0 1.5105 1.0610 -1.9922 H 0 0 0 0 0 0 1.6685 2.5606 -1.0827 H 0 0 0 0 0 0 -0.7400 1.9949 -1.3831 H 0 0 0 0 0 0 -0.3302 1.9551 0.3140 H 0 0 0 0 0 0 -0.2725 -1.6729 2.8070 H 0 0 0 0 0 0 0.9950 -2.5973 4.9426 H 0 0 0 0 0 0 -0.5368 -1.8016 5.2798 H 0 0 0 0 0 0 0.9465 -2.8848 7.7178 H 0 0 0 0 0 0 0.6707 -4.6226 7.8774 H 0 0 0 0 0 0 1.7555 -4.0265 6.6379 H 0 0 0 0 0 0 -1.6320 -2.6915 7.5217 H 0 0 0 0 0 0 -2.4045 -3.3551 6.0991 H 0 0 0 0 0 0 -2.5610 -5.9184 5.7916 H 0 0 0 0 0 0 -3.1800 -7.9840 7.0030 H 0 0 0 0 0 0 -3.0321 -8.0774 9.4814 H 0 0 0 0 0 0 -2.2676 -6.0908 10.7616 H 0 0 0 0 0 0 -1.6398 -4.0096 9.5794 H 0 0 0 0 0 0 -1.8412 -5.0467 -2.4881 H 0 0 0 0 0 0 -2.7595 -5.8374 -1.2122 H 0 0 0 0 0 0 -3.4641 -4.4793 -2.0815 H 0 0 0 0 0 0 -0.7006 -1.6197 -2.5651 H 0 0 0 0 0 0 -2.0730 -2.6199 -2.9677 H 0 0 0 0 0 0 -2.3357 -1.0922 -2.1638 H 0 0 0 0 0 0 -0.3095 -3.7186 6.2060 N 0 3 1 0 0 0 -0.3825 -4.6050 5.7091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 49 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01930776 > 49_S_14_16_15_50 > 4.45503 > 6.98968e-05 > 1 > 49_S_14_16_15_50 > 49_S_14_16_15_50 > ZINC01930776-390 $$$$ ZINC01930789 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 3.6905 1.7949 -6.6451 C 0 0 0 0 0 0 2.7727 0.5781 -6.4727 C 0 0 0 0 0 0 1.4447 0.9895 -6.1748 O 0 0 0 0 0 0 1.0351 1.1702 -4.9058 C 0 0 0 0 0 0 1.7890 0.9748 -3.9444 O 0 0 0 0 0 0 -0.3759 1.6013 -4.7684 C 0 0 0 0 0 0 -1.2684 1.9635 -5.8528 C 0 0 0 0 0 0 -2.5220 2.3111 -5.4098 C 0 0 0 0 0 0 -2.6433 2.2211 -3.6854 S 0 0 0 0 0 0 -0.9803 1.7000 -3.5203 C 0 0 0 0 0 0 -0.3914 1.4390 -2.3168 N 0 0 0 0 0 0 -0.9038 1.4756 -1.0766 C 0 0 0 0 0 0 -2.0665 1.7424 -0.7799 O 0 0 0 0 0 0 0.0386 1.1423 0.0699 C 0 0 0 0 0 0 -0.1157 0.8431 2.5600 C 0 0 1 0 0 0 -0.0579 -0.2350 2.3963 H 0 0 0 0 0 0 1.3027 1.3433 2.8971 C 0 0 0 0 0 0 -1.1117 1.0832 3.6825 C 0 0 0 0 0 0 -1.1871 2.3350 4.3381 C 0 0 0 0 0 0 -2.1366 2.5462 5.3561 C 0 0 0 0 0 0 -3.0176 1.5131 5.7250 C 0 0 0 0 0 0 -2.9488 0.2661 5.0774 C 0 0 0 0 0 0 -2.0004 0.0511 4.0593 C 0 0 0 0 0 0 -3.7116 2.7337 -6.2118 C 0 0 0 0 0 0 -0.9299 1.9850 -7.3235 C 0 0 0 0 0 0 4.6993 1.4820 -6.9155 H 0 0 0 0 0 0 3.3251 2.4536 -7.4333 H 0 0 0 0 0 0 3.7594 2.3752 -5.7249 H 0 0 0 0 0 0 3.1620 -0.0971 -5.7091 H 0 0 0 0 0 0 2.7484 0.0094 -7.4025 H 0 0 0 0 0 0 0.5860 1.1811 -2.4074 H 0 0 0 0 0 0 0.2821 0.0798 0.0206 H 0 0 0 0 0 0 0.9648 1.7121 -0.0176 H 0 0 0 0 0 0 1.6522 0.8995 3.8311 H 0 0 0 0 0 0 2.0239 1.0642 2.1283 H 0 0 0 0 0 0 1.3519 2.4261 3.0144 H 0 0 0 0 0 0 -0.5240 3.1495 4.0843 H 0 0 0 0 0 0 -2.1908 3.5008 5.8621 H 0 0 0 0 0 0 -3.7442 1.6757 6.5097 H 0 0 0 0 0 0 -3.6250 -0.5265 5.3686 H 0 0 0 0 0 0 -1.9675 -0.9191 3.5826 H 0 0 0 0 0 0 -3.9864 1.9665 -6.9360 H 0 0 0 0 0 0 -4.5782 2.9099 -5.5737 H 0 0 0 0 0 0 -3.5078 3.6573 -6.7541 H 0 0 0 0 0 0 -0.7027 0.9846 -7.6926 H 0 0 0 0 0 0 -1.7429 2.3671 -7.9395 H 0 0 0 0 0 0 -0.0682 2.6221 -7.5241 H 0 0 0 0 0 0 -0.6546 1.4620 1.3351 N 0 3 0 0 0 0 -1.6094 1.1491 1.1892 H 0 0 0 0 0 0 -0.7236 2.4635 1.4350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 48 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC01930789 > 15_S_48_18_17_16 > -9.31977 > 0.000112916 > 1 > 15_S_48_18_17_16 > 15_S_48_18_17_16 > ZINC01930789-391 $$$$ ZINC01930790 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.0079 2.2518 0.7042 C 0 0 0 0 0 0 -1.3426 1.5253 0.7328 C 0 0 0 0 0 0 -1.1542 0.1164 0.7686 O 0 0 0 0 0 0 -1.0661 -0.6080 -0.3619 C 0 0 0 0 0 0 -1.1532 -0.0828 -1.4788 O 0 0 0 0 0 0 -0.8658 -2.0613 -0.1509 C 0 0 0 0 0 0 -0.7070 -2.7264 1.1286 C 0 0 0 0 0 0 -0.5445 -4.0850 0.9999 C 0 0 0 0 0 0 -0.5733 -4.5827 -0.6576 S 0 0 0 0 0 0 -0.8098 -2.9436 -1.2242 C 0 0 0 0 0 0 -0.9193 -2.6146 -2.5445 N 0 0 0 0 0 0 -0.8890 -3.3946 -3.6367 C 0 0 0 0 0 0 -0.7434 -4.6151 -3.6524 O 0 0 0 0 0 0 -1.0422 -2.7033 -4.9829 C 0 0 0 0 0 0 -0.9553 -3.3434 -7.4112 C 0 0 2 0 0 0 0.0327 -2.8807 -7.4587 H 0 0 0 0 0 0 -1.9822 -2.3103 -7.9149 C 0 0 0 0 0 0 -0.9133 -4.6015 -8.2627 C 0 0 0 0 0 0 -2.1032 -5.2595 -8.6545 C 0 0 0 0 0 0 -2.0417 -6.4402 -9.4192 C 0 0 0 0 0 0 -0.7953 -6.9732 -9.7957 C 0 0 0 0 0 0 0.3920 -6.3247 -9.4096 C 0 0 0 0 0 0 0.3345 -5.1437 -8.6453 C 0 0 0 0 0 0 -0.3560 -5.1088 2.0738 C 0 0 0 0 0 0 -0.7069 -2.0695 2.4875 C 0 0 0 0 0 0 0.6154 1.9850 1.5694 H 0 0 0 0 0 0 0.5736 2.0056 -0.1945 H 0 0 0 0 0 0 -0.1350 3.3325 0.7198 H 0 0 0 0 0 0 -1.9622 1.8233 -0.1146 H 0 0 0 0 0 0 -1.8896 1.8147 1.6303 H 0 0 0 0 0 0 -1.0381 -1.6172 -2.6902 H 0 0 0 0 0 0 -1.9040 -2.0344 -4.9736 H 0 0 0 0 0 0 -0.1469 -2.1086 -5.1711 H 0 0 0 0 0 0 -3.0100 -2.6663 -7.8420 H 0 0 0 0 0 0 -1.9199 -1.3736 -7.3599 H 0 0 0 0 0 0 -1.7966 -2.0669 -8.9627 H 0 0 0 0 0 0 -3.0777 -4.8768 -8.3875 H 0 0 0 0 0 0 -2.9509 -6.9405 -9.7243 H 0 0 0 0 0 0 -0.7496 -7.8784 -10.3862 H 0 0 0 0 0 0 1.3476 -6.7358 -9.7063 H 0 0 0 0 0 0 1.2632 -4.6644 -8.3671 H 0 0 0 0 0 0 -0.2710 -6.1121 1.6552 H 0 0 0 0 0 0 0.5515 -4.9119 2.6451 H 0 0 0 0 0 0 -1.2001 -5.1102 2.7639 H 0 0 0 0 0 0 -1.6617 -1.5856 2.6943 H 0 0 0 0 0 0 -0.5349 -2.7750 3.2994 H 0 0 0 0 0 0 0.0770 -1.3156 2.5643 H 0 0 0 0 0 0 -1.2024 -3.7483 -6.0152 N 0 3 0 0 0 0 -2.1097 -4.1782 -5.9175 H 0 0 0 0 0 0 -0.5422 -4.4728 -5.7507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 48 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC01930790 > 15_R_48_18_17_16 > -9.31043 > 0.000102535 > 1 > 15_R_48_18_17_16 > 15_R_48_18_17_16 > ZINC01930790-392 $$$$ ZINC01930791 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 1.0149 1.9173 -0.6404 C 0 0 0 0 0 0 -0.4819 1.5914 -0.5630 C 0 0 0 0 0 0 -0.6968 0.1901 -0.6715 O 0 0 0 0 0 0 -0.7183 -0.6019 0.4163 C 0 0 0 0 0 0 -0.5638 -0.1458 1.5559 O 0 0 0 0 0 0 -0.9505 -2.0374 0.1306 C 0 0 0 0 0 0 -1.0447 -2.6434 -1.1840 C 0 0 0 0 0 0 -1.2739 -3.9972 -1.1251 C 0 0 0 0 0 0 -1.3687 -4.5636 0.5077 S 0 0 0 0 0 0 -1.1000 -2.9612 1.1589 C 0 0 0 0 0 0 -1.0486 -2.6936 2.4966 N 0 0 0 0 0 0 -1.2049 -3.5110 3.5500 C 0 0 0 0 0 0 -1.4464 -4.7155 3.5030 O 0 0 0 0 0 0 -1.0749 -2.8867 4.9327 C 0 0 0 0 0 0 -1.1848 -3.5049 7.3478 C 0 0 0 0 0 0 -1.3925 -4.6717 8.3258 C 0 0 0 0 0 0 -1.3101 -4.2029 9.7630 C 0 0 0 0 0 0 -0.0688 -4.1919 10.4352 C 0 0 0 0 0 0 0.0084 -3.7426 11.7675 C 0 0 0 0 0 0 -1.1522 -3.3039 12.4325 C 0 0 0 0 0 0 -2.3921 -3.3167 11.7661 C 0 0 0 0 0 0 -2.4727 -3.7655 10.4338 C 0 0 0 0 0 0 -1.4361 -4.9665 -2.2525 C 0 0 0 0 0 0 -0.9129 -1.9345 -2.5100 C 0 0 0 0 0 0 1.4488 1.5507 -1.5710 H 0 0 0 0 0 0 1.1778 2.9945 -0.6001 H 0 0 0 0 0 0 1.5635 1.4684 0.1879 H 0 0 0 0 0 0 -1.0004 2.0766 -1.3902 H 0 0 0 0 0 0 -0.9200 1.9924 0.3524 H 0 0 0 0 0 0 -0.8589 -1.7160 2.6931 H 0 0 0 0 0 0 -0.0896 -2.4295 5.0378 H 0 0 0 0 0 0 -1.8289 -2.1071 5.0532 H 0 0 0 0 0 0 -0.2125 -3.0425 7.5279 H 0 0 0 0 0 0 -1.9390 -2.7362 7.5270 H 0 0 0 0 0 0 -2.3639 -5.1439 8.1678 H 0 0 0 0 0 0 -0.6427 -5.4494 8.1689 H 0 0 0 0 0 0 0.8331 -4.5308 9.9455 H 0 0 0 0 0 0 0.9574 -3.7379 12.2856 H 0 0 0 0 0 0 -1.0924 -2.9632 13.4569 H 0 0 0 0 0 0 -3.2822 -2.9858 12.2831 H 0 0 0 0 0 0 -3.4355 -3.7735 9.9430 H 0 0 0 0 0 0 -0.5326 -5.0114 -2.8610 H 0 0 0 0 0 0 -1.6367 -5.9732 -1.8847 H 0 0 0 0 0 0 -2.2674 -4.6796 -2.8970 H 0 0 0 0 0 0 0.0401 -1.4108 -2.5879 H 0 0 0 0 0 0 -0.9595 -2.6140 -3.3601 H 0 0 0 0 0 0 -1.7110 -1.2052 -2.6506 H 0 0 0 0 0 0 -1.2628 -3.9490 5.9423 N 0 3 0 0 0 0 -0.5716 -4.6597 5.7399 H 0 0 0 0 0 0 -2.1570 -4.3768 5.7379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC01930791 > -0.856598 > 7.16923e-05 > 1 > ZINC01930791-393 $$$$ ZINC01930820 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -4.7603 5.7641 1.6242 C 0 0 0 0 0 0 -5.0099 5.0849 0.2722 C 0 0 0 0 0 0 -4.8065 3.6826 0.3725 O 0 0 0 0 0 0 -3.6096 3.1235 0.1257 C 0 0 0 0 0 0 -2.6200 3.8060 -0.1682 O 0 0 0 0 0 0 -3.5719 1.6490 0.2722 C 0 0 0 0 0 0 -4.7156 0.7692 0.4121 C 0 0 0 0 0 0 -4.3564 -0.5421 0.5571 C 0 0 0 0 0 0 -2.6450 -0.7650 0.5031 S 0 0 0 0 0 0 -2.3661 0.9540 0.2862 C 0 0 0 0 0 0 -1.1229 1.5009 0.1505 N 0 0 0 0 0 0 0.0872 0.9215 0.1953 C 0 0 0 0 0 0 0.3142 -0.2680 0.4090 O 0 0 0 0 0 0 1.2935 1.8228 -0.0237 C 0 0 0 0 0 0 3.7980 1.6140 0.0402 C 0 0 0 0 0 0 4.9077 0.5565 0.1374 C 0 0 0 0 0 0 4.1019 2.6289 -1.0763 C 0 0 0 0 0 0 -6.1123 1.2004 0.3941 C 0 0 0 0 0 0 -6.8275 1.3281 1.6026 C 0 0 0 0 0 0 -8.1734 1.7434 1.5878 C 0 0 0 0 0 0 -8.8098 2.0266 0.3636 C 0 0 0 0 0 0 -8.1010 1.8915 -0.8459 C 0 0 0 0 0 0 -6.7550 1.4764 -0.8309 C 0 0 0 0 0 0 -4.9581 6.8343 1.5607 H 0 0 0 0 0 0 -5.4120 5.3511 2.3948 H 0 0 0 0 0 0 -3.7280 5.6357 1.9496 H 0 0 0 0 0 0 -4.3841 5.5244 -0.5061 H 0 0 0 0 0 0 -6.0435 5.2526 -0.0317 H 0 0 0 0 0 0 -5.0097 -1.3950 0.6807 H 0 0 0 0 0 0 -1.1502 2.5022 -0.0137 H 0 0 0 0 0 0 1.1554 2.4364 -0.9151 H 0 0 0 0 0 0 1.3922 2.4851 0.8379 H 0 0 0 0 0 0 3.7685 2.1467 0.9930 H 0 0 0 0 0 0 5.0056 -0.0211 -0.7834 H 0 0 0 0 0 0 5.8758 1.0235 0.3284 H 0 0 0 0 0 0 4.7289 -0.1448 0.9542 H 0 0 0 0 0 0 5.0761 3.0959 -0.9205 H 0 0 0 0 0 0 4.1250 2.1593 -2.0610 H 0 0 0 0 0 0 3.3710 3.4379 -1.1076 H 0 0 0 0 0 0 -6.3429 1.1113 2.5435 H 0 0 0 0 0 0 -8.7191 1.8428 2.5152 H 0 0 0 0 0 0 -9.8433 2.3428 0.3523 H 0 0 0 0 0 0 -8.5918 2.1031 -1.7851 H 0 0 0 0 0 0 -6.2161 1.3704 -1.7611 H 0 0 0 0 0 0 2.4857 0.9597 -0.1608 N 0 3 0 0 0 0 2.4363 0.4870 -1.0518 H 0 0 0 0 0 0 2.3335 0.2361 0.5357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 15 45 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC01930820 > 3.95072 > 7.24391e-05 > 1 > ZINC01930820-394 $$$$ ZINC01930821 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -3.2741 -5.0067 7.9519 C 0 0 0 0 0 0 -1.8323 -4.5889 8.2823 C 0 0 0 0 0 0 -1.3021 -3.4420 7.4013 C 0 0 1 0 0 0 -2.0064 -2.6106 7.4747 H 0 0 0 0 0 0 0.0705 -2.9556 7.8994 C 0 0 0 0 0 0 -1.0120 -2.8157 4.9827 C 0 0 0 0 0 0 -1.4864 -3.3463 3.6379 C 0 0 0 0 0 0 -2.1288 -4.3950 3.6501 O 0 0 0 0 0 0 -1.1795 -2.6198 2.5517 N 0 0 0 0 0 0 -1.4390 -2.8609 1.2338 C 0 0 0 0 0 0 -1.1643 -2.0001 0.1771 C 0 0 0 0 0 0 -1.5088 -2.5708 -1.1083 C 0 0 0 0 0 0 -2.0797 -3.8085 -0.9958 C 0 0 0 0 0 0 -2.1752 -4.3414 0.6453 S 0 0 0 0 0 0 -1.2643 -1.9242 -2.3975 C 0 0 0 0 0 0 -2.3453 -1.4298 -3.1559 C 0 0 0 0 0 0 -2.1128 -0.8068 -4.3978 C 0 0 0 0 0 0 -0.7985 -0.6823 -4.8885 C 0 0 0 0 0 0 0.2830 -1.1839 -4.1389 C 0 0 0 0 0 0 0.0502 -1.8061 -2.8968 C 0 0 0 0 0 0 -0.5769 -0.6625 0.4052 C 0 0 0 0 0 0 0.0121 -0.3439 1.4452 O 0 0 0 0 0 0 -0.7842 0.2108 -0.5964 O 0 0 0 0 0 0 -0.2542 1.5281 -0.5575 C 0 0 0 0 0 0 1.1246 1.5674 -1.2273 C 0 0 0 0 0 0 -3.6185 -5.7700 8.6521 H 0 0 0 0 0 0 -3.9650 -4.1660 8.0340 H 0 0 0 0 0 0 -3.3708 -5.4292 6.9514 H 0 0 0 0 0 0 -1.1751 -5.4585 8.2214 H 0 0 0 0 0 0 -1.8063 -4.2752 9.3281 H 0 0 0 0 0 0 0.4325 -2.0967 7.3329 H 0 0 0 0 0 0 0.0148 -2.6391 8.9425 H 0 0 0 0 0 0 0.8277 -3.7390 7.8415 H 0 0 0 0 0 0 0.0429 -2.5409 4.9387 H 0 0 0 0 0 0 -1.5904 -1.9225 5.2245 H 0 0 0 0 0 0 -0.6684 -1.7561 2.7021 H 0 0 0 0 0 0 -2.4303 -4.4485 -1.7939 H 0 0 0 0 0 0 -3.3551 -1.5225 -2.7830 H 0 0 0 0 0 0 -2.9428 -0.4258 -4.9754 H 0 0 0 0 0 0 -0.6209 -0.2065 -5.8427 H 0 0 0 0 0 0 1.2904 -1.0940 -4.5192 H 0 0 0 0 0 0 0.8827 -2.1930 -2.3276 H 0 0 0 0 0 0 -0.9379 2.1823 -1.0989 H 0 0 0 0 0 0 -0.2023 1.9111 0.4628 H 0 0 0 0 0 0 1.8409 0.9366 -0.7008 H 0 0 0 0 0 0 1.0659 1.2218 -2.2600 H 0 0 0 0 0 0 1.5205 2.5829 -1.2388 H 0 0 0 0 0 0 -1.2359 -3.8748 5.9885 N 0 3 0 0 0 0 -2.1239 -4.2806 5.7073 H 0 0 0 0 0 0 -0.5531 -4.6055 5.8520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 48 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC01930821 > 3_R_48_2_5_4 > 5.36064 > 6.18723e-05 > 1 > 3_R_48_2_5_4 > 3_R_48_2_5_4 > ZINC01930821-395 $$$$ ZINC01930822 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.1356 -5.6974 7.8186 C 0 0 0 0 0 0 -0.9165 -4.6578 8.2368 C 0 0 0 0 0 0 -0.9301 -3.3985 7.3497 C 0 0 2 0 0 0 0.0819 -2.9881 7.3357 H 0 0 0 0 0 0 -1.8751 -2.3297 7.9270 C 0 0 0 0 0 0 -1.1029 -2.7165 4.9350 C 0 0 0 0 0 0 -1.0441 -3.4103 3.5821 C 0 0 0 0 0 0 -0.9653 -4.6376 3.5905 O 0 0 0 0 0 0 -1.0710 -2.6263 2.4928 N 0 0 0 0 0 0 -1.0549 -2.9584 1.1691 C 0 0 0 0 0 0 -1.0339 -2.0657 0.1016 C 0 0 0 0 0 0 -1.0523 -2.7408 -1.1810 C 0 0 0 0 0 0 -1.0534 -4.1027 -1.0589 C 0 0 0 0 0 0 -1.0619 -4.6151 0.5900 S 0 0 0 0 0 0 -1.0785 -2.0711 -2.4803 C 0 0 0 0 0 0 -2.2842 -1.5359 -2.9798 C 0 0 0 0 0 0 -2.3072 -0.8916 -4.2323 C 0 0 0 0 0 0 -1.1255 -0.7853 -4.9912 C 0 0 0 0 0 0 0.0781 -1.3264 -4.4992 C 0 0 0 0 0 0 0.1008 -1.9710 -3.2469 C 0 0 0 0 0 0 -0.9986 -0.6007 0.3232 C 0 0 0 0 0 0 -1.1758 -0.0726 1.4282 O 0 0 0 0 0 0 -0.7180 0.1263 -0.7718 O 0 0 0 0 0 0 -0.6510 1.5446 -0.7285 C 0 0 0 0 0 0 0.7805 2.0082 -0.4323 C 0 0 0 0 0 0 1.1408 -5.2726 7.8138 H 0 0 0 0 0 0 0.1469 -6.5312 8.5230 H 0 0 0 0 0 0 -0.0593 -6.1198 6.8324 H 0 0 0 0 0 0 -0.7057 -4.3646 9.2675 H 0 0 0 0 0 0 -1.9034 -5.1239 8.2614 H 0 0 0 0 0 0 -1.8464 -1.4026 7.3532 H 0 0 0 0 0 0 -2.9103 -2.6730 7.9583 H 0 0 0 0 0 0 -1.5911 -2.0719 8.9490 H 0 0 0 0 0 0 -0.1591 -2.1928 5.0952 H 0 0 0 0 0 0 -1.9109 -1.9839 4.9581 H 0 0 0 0 0 0 -1.1149 -1.6238 2.6459 H 0 0 0 0 0 0 -1.0633 -4.8361 -1.8537 H 0 0 0 0 0 0 -3.1936 -1.6186 -2.4027 H 0 0 0 0 0 0 -3.2315 -0.4815 -4.6133 H 0 0 0 0 0 0 -1.1432 -0.2930 -5.9533 H 0 0 0 0 0 0 0.9835 -1.2486 -5.0840 H 0 0 0 0 0 0 1.0259 -2.3851 -2.8730 H 0 0 0 0 0 0 -0.9602 1.9245 -1.7025 H 0 0 0 0 0 0 -1.3520 1.9552 -0.0001 H 0 0 0 0 0 0 0.8432 3.0965 -0.4417 H 0 0 0 0 0 0 1.1158 1.6644 0.5462 H 0 0 0 0 0 0 1.4765 1.6290 -1.1812 H 0 0 0 0 0 0 -1.3085 -3.7557 5.9652 N 0 3 0 0 0 0 -2.2603 -4.0871 5.9105 H 0 0 0 0 0 0 -0.7358 -4.5278 5.6365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 48 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC01930822 > 3_S_48_2_5_4 > 5.7198 > 6.95282e-05 > 1 > 3_S_48_2_5_4 > 3_S_48_2_5_4 > ZINC01930822-396 $$$$ ZINC01930827 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 6.3815 1.4555 -0.0968 C 0 0 0 0 0 0 5.0284 0.7385 -0.1827 C 0 0 0 0 0 0 3.8431 1.6916 0.0382 C 0 0 0 0 0 0 1.3527 1.8165 0.1485 C 0 0 0 0 0 0 0.1197 0.9417 -0.0349 C 0 0 0 0 0 0 0.3085 -0.2296 -0.3562 O 0 0 0 0 0 0 -1.0741 1.5245 0.1591 N 0 0 0 0 0 0 -2.3298 0.9934 0.0975 C 0 0 0 0 0 0 -3.5213 1.6989 0.2226 C 0 0 0 0 0 0 -4.6847 0.8385 0.1673 C 0 0 0 0 0 0 -4.3576 -0.4713 -0.0517 C 0 0 0 0 0 0 -2.6495 -0.7145 -0.1491 S 0 0 0 0 0 0 -6.0641 1.2924 0.3438 C 0 0 0 0 0 0 -6.5253 1.6898 1.6168 C 0 0 0 0 0 0 -7.8542 2.1256 1.7845 C 0 0 0 0 0 0 -8.7281 2.1606 0.6807 C 0 0 0 0 0 0 -8.2741 1.7556 -0.5894 C 0 0 0 0 0 0 -6.9452 1.3190 -0.7567 C 0 0 0 0 0 0 -3.5332 3.1672 0.3981 C 0 0 0 0 0 0 -2.5503 3.8179 0.7732 O 0 0 0 0 0 0 -4.6941 3.7557 0.0598 O 0 0 0 0 0 0 -4.8901 5.1550 0.2054 C 0 0 0 0 0 0 -5.4930 5.4681 1.5800 C 0 0 0 0 0 0 6.4711 2.2389 -0.8508 H 0 0 0 0 0 0 6.5331 1.9144 0.8814 H 0 0 0 0 0 0 7.2035 0.7558 -0.2573 H 0 0 0 0 0 0 5.0109 -0.0636 0.5575 H 0 0 0 0 0 0 4.9494 0.2584 -1.1599 H 0 0 0 0 0 0 3.8658 2.4898 -0.7062 H 0 0 0 0 0 0 3.9269 2.1669 1.0175 H 0 0 0 0 0 0 1.3308 2.6298 -0.5787 H 0 0 0 0 0 0 1.3516 2.2515 1.1493 H 0 0 0 0 0 0 -1.0740 2.5101 0.4002 H 0 0 0 0 0 0 -5.0300 -1.3138 -0.1386 H 0 0 0 0 0 0 -5.8602 1.6608 2.4674 H 0 0 0 0 0 0 -8.2053 2.4300 2.7601 H 0 0 0 0 0 0 -9.7487 2.4929 0.8090 H 0 0 0 0 0 0 -8.9463 1.7781 -1.4352 H 0 0 0 0 0 0 -6.6010 1.0098 -1.7330 H 0 0 0 0 0 0 -3.9631 5.7094 0.0514 H 0 0 0 0 0 0 -5.5787 5.4815 -0.5742 H 0 0 0 0 0 0 -6.4397 4.9448 1.7186 H 0 0 0 0 0 0 -4.8220 5.1705 2.3859 H 0 0 0 0 0 0 -5.6854 6.5360 1.6842 H 0 0 0 0 0 0 2.5533 0.9786 -0.0493 N 0 3 0 0 0 0 2.4996 0.2305 0.6295 H 0 0 0 0 0 0 2.4379 0.5321 -0.9507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC01930827 > 3.97481 > 6.21481e-05 > 1 > ZINC01930827-397 $$$$ ZINC01930857 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.4786 4.0288 -0.0463 C 0 0 0 0 0 0 -1.0608 3.5136 0.2153 C 0 0 0 0 0 0 -1.0567 2.0982 0.1276 O 0 0 0 0 0 0 0.0867 1.4160 0.3217 C 0 0 0 0 0 0 1.1610 1.9704 0.5790 O 0 0 0 0 0 0 -0.0757 -0.0383 0.1971 C 0 0 0 0 0 0 -1.3280 -0.6630 -0.1086 C 0 0 0 0 0 0 -1.2626 -2.0287 -0.1818 C 0 0 0 0 0 0 0.3573 -2.5837 0.1319 S 0 0 0 0 0 0 0.9573 -0.9473 0.3609 C 0 0 0 0 0 0 2.2523 -0.6393 0.6576 N 0 0 0 0 0 0 3.3096 -1.4492 0.8249 C 0 0 0 0 0 0 3.3025 -2.6766 0.7386 O 0 0 0 0 0 0 4.6445 -0.7924 1.1542 C 0 0 0 0 0 0 6.5391 -1.8864 2.3324 C 0 0 0 0 0 0 7.7610 -2.8222 2.2487 C 0 0 0 0 0 0 9.0006 -2.1371 1.6469 C 0 0 0 0 0 0 8.9219 -1.8905 0.1338 C 0 0 0 0 0 0 7.6744 -1.1146 -0.3218 C 0 0 0 0 0 0 6.3821 -1.9460 -0.2088 C 0 0 0 0 0 0 -2.3348 -2.9860 -0.4594 C 0 0 0 0 0 0 -3.6817 -2.6316 -0.2172 C 0 0 0 0 0 0 -4.7278 -3.5359 -0.4858 C 0 0 0 0 0 0 -4.4403 -4.8108 -1.0061 C 0 0 0 0 0 0 -3.1054 -5.1769 -1.2571 C 0 0 0 0 0 0 -2.0618 -4.2701 -0.9864 C 0 0 0 0 0 0 -2.5134 5.1168 0.0143 H 0 0 0 0 0 0 -2.8259 3.7395 -1.0385 H 0 0 0 0 0 0 -3.1829 3.6321 0.6854 H 0 0 0 0 0 0 -0.7242 3.8257 1.2051 H 0 0 0 0 0 0 -0.3678 3.9332 -0.5156 H 0 0 0 0 0 0 -2.2311 -0.0914 -0.2692 H 0 0 0 0 0 0 2.4104 0.3572 0.7631 H 0 0 0 0 0 0 4.8603 0.0263 0.4654 H 0 0 0 0 0 0 4.5597 -0.3605 2.1529 H 0 0 0 0 0 0 6.8694 -0.8795 2.5949 H 0 0 0 0 0 0 5.9001 -2.2147 3.1544 H 0 0 0 0 0 0 7.5288 -3.7562 1.7346 H 0 0 0 0 0 0 8.0230 -3.1149 3.2674 H 0 0 0 0 0 0 9.8766 -2.7583 1.8450 H 0 0 0 0 0 0 9.1954 -1.1961 2.1646 H 0 0 0 0 0 0 8.9823 -2.8422 -0.3976 H 0 0 0 0 0 0 9.8127 -1.3368 -0.1699 H 0 0 0 0 0 0 7.8199 -0.8646 -1.3745 H 0 0 0 0 0 0 7.5897 -0.1569 0.1938 H 0 0 0 0 0 0 6.5983 -2.9965 -0.4102 H 0 0 0 0 0 0 5.6895 -1.6537 -1.0007 H 0 0 0 0 0 0 -3.9254 -1.6608 0.1873 H 0 0 0 0 0 0 -5.7519 -3.2512 -0.2916 H 0 0 0 0 0 0 -5.2420 -5.5057 -1.2134 H 0 0 0 0 0 0 -2.8814 -6.1540 -1.6602 H 0 0 0 0 0 0 -1.0476 -4.5735 -1.1974 H 0 0 0 0 0 0 5.6934 -1.8424 1.1083 N 0 3 0 0 0 0 5.0950 -2.6694 1.1347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01930857 > 26.4167 > 7.754e-05 > 1 > ZINC01930857-398 $$$$ ZINC01932078 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.7240 -7.6834 2.9343 C 0 0 0 0 0 0 6.1545 -7.0047 1.6504 C 0 0 0 0 0 0 5.4204 -7.2084 0.4631 C 0 0 0 0 0 0 5.8171 -6.5748 -0.7305 C 0 0 0 0 0 0 6.9464 -5.7344 -0.7364 C 0 0 0 0 0 0 7.6808 -5.5257 0.4466 C 0 0 0 0 0 0 7.2849 -6.1606 1.6399 C 0 0 0 0 0 0 7.4342 -4.9222 -2.2200 S 0 0 0 0 0 0 6.7196 -3.3218 -1.9566 C 0 0 0 0 0 0 7.2441 -2.1573 -1.5700 C 0 0 0 0 0 0 6.1265 -1.2305 -1.4668 C 0 0 0 0 0 0 6.1549 -0.0404 -1.1498 O 0 0 0 0 0 0 5.0200 -1.9289 -1.7893 N 0 0 0 0 0 0 5.2886 -3.2101 -2.0931 C 0 0 0 0 0 0 4.4677 -4.0735 -2.4079 O 0 0 0 0 0 0 3.6676 -1.3616 -1.7880 C 0 0 0 0 0 0 2.9891 -1.5245 -0.4179 C 0 0 0 0 0 0 1.5894 -0.9441 -0.4106 C 0 0 0 0 0 0 0.4866 -1.7513 -0.7595 C 0 0 0 0 0 0 -0.8138 -1.2101 -0.7579 C 0 0 0 0 0 0 -1.0153 0.1395 -0.4092 C 0 0 0 0 0 0 0.0846 0.9485 -0.0635 C 0 0 0 0 0 0 1.3853 0.4081 -0.0648 C 0 0 0 0 0 0 8.5801 -1.8376 -1.3009 N 0 0 0 0 0 0 9.6905 -2.2793 -2.1450 C 0 0 0 0 0 0 10.3810 -1.0717 -2.8112 C 0 0 0 0 0 0 10.7968 -0.1353 -1.8210 O 0 0 0 0 0 0 9.6952 0.3553 -1.0608 C 0 0 0 0 0 0 9.0146 -0.8216 -0.3387 C 0 0 0 0 0 0 6.5791 -7.8654 3.5860 H 0 0 0 0 0 0 5.0104 -7.0570 3.4702 H 0 0 0 0 0 0 5.2502 -8.6434 2.7272 H 0 0 0 0 0 0 4.5485 -7.8468 0.4614 H 0 0 0 0 0 0 5.2482 -6.7219 -1.6377 H 0 0 0 0 0 0 8.5438 -4.8758 0.4392 H 0 0 0 0 0 0 7.8509 -5.9952 2.5454 H 0 0 0 0 0 0 3.0630 -1.8423 -2.5596 H 0 0 0 0 0 0 3.7065 -0.3049 -2.0589 H 0 0 0 0 0 0 3.5795 -1.0346 0.3579 H 0 0 0 0 0 0 2.9360 -2.5795 -0.1443 H 0 0 0 0 0 0 0.6353 -2.7865 -1.0323 H 0 0 0 0 0 0 -1.6565 -1.8307 -1.0260 H 0 0 0 0 0 0 -2.0127 0.5545 -0.4090 H 0 0 0 0 0 0 -0.0687 1.9845 0.2014 H 0 0 0 0 0 0 2.2257 1.0352 0.1971 H 0 0 0 0 0 0 10.4068 -2.8328 -1.5362 H 0 0 0 0 0 0 9.3528 -2.9615 -2.9246 H 0 0 0 0 0 0 9.7084 -0.5875 -3.5212 H 0 0 0 0 0 0 11.2533 -1.4016 -3.3759 H 0 0 0 0 0 0 8.9875 0.8772 -1.7074 H 0 0 0 0 0 0 10.0602 1.0826 -0.3352 H 0 0 0 0 0 0 8.1940 -0.4626 0.2823 H 0 0 0 0 0 0 9.7237 -1.2780 0.3535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01932078 > 53.1241 > 9.50793e-05 > 1 > ZINC01932078-399 $$$$ ZINC01932143 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.0072 0.1747 -0.4326 C 0 0 0 0 0 0 0.0923 0.9959 -0.1157 C 0 0 0 0 0 0 1.3940 0.4580 -0.1049 C 0 0 0 0 0 0 1.5994 -0.9038 -0.4098 C 0 0 0 0 0 0 0.4970 -1.7233 -0.7299 C 0 0 0 0 0 0 -0.8044 -1.1846 -0.7404 C 0 0 0 0 0 0 3.0002 -1.4817 -0.4041 C 0 0 0 0 0 0 3.6739 -1.3590 -1.7806 C 0 0 0 0 0 0 5.0277 -1.9231 -1.7695 N 0 0 0 0 0 0 6.1335 -1.2128 -1.4718 C 0 0 0 0 0 0 6.1599 -0.0142 -1.1887 O 0 0 0 0 0 0 7.2534 -2.1389 -1.5543 C 0 0 0 0 0 0 6.7304 -3.3162 -1.9025 C 0 0 0 0 0 0 5.2985 -3.2116 -2.0379 C 0 0 0 0 0 0 4.4789 -4.0851 -2.3269 O 0 0 0 0 0 0 7.4510 -4.9194 -2.1338 S 0 0 0 0 0 0 6.9259 -5.7257 -0.6592 C 0 0 0 0 0 0 7.6208 -5.4988 0.5448 C 0 0 0 0 0 0 7.1970 -6.1324 1.7297 C 0 0 0 0 0 0 6.0792 -6.9904 1.7085 C 0 0 0 0 0 0 5.3849 -7.2151 0.5029 C 0 0 0 0 0 0 5.8091 -6.5832 -0.6826 C 0 0 0 0 0 0 8.5902 -1.8060 -1.3059 N 0 0 0 0 0 0 9.6952 -2.2650 -2.1480 C 0 0 0 0 0 0 10.3721 -1.0729 -2.8548 C 0 0 0 0 0 0 10.7918 -0.1065 -1.8955 O 0 0 0 0 0 0 9.6946 0.3993 -1.1389 C 0 0 0 0 0 0 9.0278 -0.7605 -0.3773 C 0 0 0 0 0 0 -2.0054 0.5878 -0.4416 H 0 0 0 0 0 0 -0.0620 2.0393 0.1178 H 0 0 0 0 0 0 2.2341 1.0943 0.1347 H 0 0 0 0 0 0 0.6466 -2.7661 -0.9713 H 0 0 0 0 0 0 -1.6469 -1.8146 -0.9864 H 0 0 0 0 0 0 3.5921 -0.9675 0.3547 H 0 0 0 0 0 0 2.9500 -2.5281 -0.0986 H 0 0 0 0 0 0 3.0678 -1.8637 -2.5354 H 0 0 0 0 0 0 3.7096 -0.3107 -2.0835 H 0 0 0 0 0 0 8.4753 -4.8378 0.5593 H 0 0 0 0 0 0 7.7283 -5.9599 2.6546 H 0 0 0 0 0 0 5.7526 -7.4755 2.6175 H 0 0 0 0 0 0 4.5249 -7.8690 0.4861 H 0 0 0 0 0 0 5.2712 -6.7450 -1.6062 H 0 0 0 0 0 0 10.4206 -2.7969 -1.5308 H 0 0 0 0 0 0 9.3542 -2.9709 -2.9047 H 0 0 0 0 0 0 9.6898 -0.6127 -3.5716 H 0 0 0 0 0 0 11.2408 -1.4137 -3.4184 H 0 0 0 0 0 0 8.9778 0.8986 -1.7932 H 0 0 0 0 0 0 10.0622 1.1488 -0.4378 H 0 0 0 0 0 0 8.2109 -0.3886 0.2411 H 0 0 0 0 0 0 9.7461 -1.1929 0.3208 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01932143 > 55.4024 > 9.13182e-05 > 1 > ZINC01932143-400 $$$$ ZINC01932167 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.8611 6.3429 -4.9534 C 0 0 0 0 0 0 1.3480 6.2756 -4.9457 C 0 0 0 0 0 0 0.5896 7.4387 -4.6966 C 0 0 0 0 0 0 -0.8175 7.3759 -4.6849 C 0 0 0 0 0 0 -1.4680 6.1499 -4.9208 C 0 0 0 0 0 0 -0.7141 4.9875 -5.1774 C 0 0 0 0 0 0 0.6928 5.0504 -5.1888 C 0 0 0 0 0 0 -3.2309 6.0680 -4.8906 S 0 0 0 0 0 0 -3.5344 5.0223 -3.4842 C 0 0 0 0 0 0 -4.2689 3.9172 -3.3349 C 0 0 0 0 0 0 -4.1238 3.5238 -1.9414 C 0 0 0 0 0 0 -4.5838 2.5238 -1.3862 O 0 0 0 0 0 0 -3.3535 4.4609 -1.3569 N 0 0 0 0 0 0 -2.9478 5.4058 -2.2212 C 0 0 0 0 0 0 -2.2382 6.3775 -1.9538 O 0 0 0 0 0 0 -2.8176 4.3319 -0.0007 C 0 0 0 0 0 0 -1.5114 3.5551 0.0266 C 0 0 0 0 0 0 -1.5234 2.1574 0.2147 C 0 0 0 0 0 0 -0.3153 1.4334 0.2136 C 0 0 0 0 0 0 0.9081 2.1038 0.0195 C 0 0 0 0 0 0 0.9226 3.4985 -0.1763 C 0 0 0 0 0 0 -0.2851 4.2228 -0.1740 C 0 0 0 0 0 0 -5.0053 3.2045 -4.2895 N 0 0 0 0 0 0 -4.5230 2.9386 -5.6447 C 0 0 0 0 0 0 -4.3060 1.4264 -5.8564 C 0 0 0 0 0 0 -5.5043 0.7123 -5.5661 O 0 0 0 0 0 0 -5.9266 0.9119 -4.2192 C 0 0 0 0 0 0 -6.1992 2.4097 -3.9894 C 0 0 0 0 0 0 3.2196 7.1224 -4.2804 H 0 0 0 0 0 0 3.2949 5.3961 -4.6304 H 0 0 0 0 0 0 3.2233 6.5627 -5.9579 H 0 0 0 0 0 0 1.0811 8.3819 -4.5065 H 0 0 0 0 0 0 -1.3971 8.2637 -4.4792 H 0 0 0 0 0 0 -1.2103 4.0462 -5.3586 H 0 0 0 0 0 0 1.2656 4.1546 -5.3808 H 0 0 0 0 0 0 -3.5459 3.8417 0.6479 H 0 0 0 0 0 0 -2.6581 5.3199 0.4353 H 0 0 0 0 0 0 -2.4611 1.6369 0.3526 H 0 0 0 0 0 0 -0.3287 0.3630 0.3589 H 0 0 0 0 0 0 1.8345 1.5482 0.0181 H 0 0 0 0 0 0 1.8591 4.0143 -0.3307 H 0 0 0 0 0 0 -0.2691 5.2922 -0.3347 H 0 0 0 0 0 0 -5.2485 3.3188 -6.3654 H 0 0 0 0 0 0 -3.5864 3.4558 -5.8461 H 0 0 0 0 0 0 -3.4943 1.0622 -5.2244 H 0 0 0 0 0 0 -4.0169 1.2287 -6.8888 H 0 0 0 0 0 0 -5.1702 0.5429 -3.5242 H 0 0 0 0 0 0 -6.8326 0.3322 -4.0415 H 0 0 0 0 0 0 -6.5628 2.5783 -2.9757 H 0 0 0 0 0 0 -7.0084 2.7341 -4.6454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01932167 > 44.609 > 0.000104848 > 1 > ZINC01932167-401 $$$$ ZINC01933168 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.4226 -5.2329 -1.3827 C 0 0 0 0 0 0 0.5614 -4.3930 -0.7971 O 0 0 0 0 0 0 0.3617 -3.0296 -0.8001 C 0 0 0 0 0 0 -0.8025 -2.4073 -1.3088 C 0 0 0 0 0 0 -0.9394 -1.0078 -1.2737 C 0 0 0 0 0 0 0.0790 -0.1953 -0.7267 C 0 0 0 0 0 0 1.2449 -0.8217 -0.2344 C 0 0 0 0 0 0 1.3938 -2.2303 -0.2616 C 0 0 0 0 0 0 2.5049 -2.8908 0.2174 O 0 0 0 0 0 0 3.6101 -2.1369 0.6914 C 0 0 0 0 0 0 -0.0355 1.2738 -0.6804 C 0 0 0 0 0 0 -1.2815 1.8765 -0.3979 C 0 0 0 0 0 0 -1.4279 3.2797 -0.3239 C 0 0 0 0 0 0 -0.2810 4.0819 -0.5720 C 0 0 0 0 0 0 -0.3502 5.4969 -0.5717 C 0 0 0 0 0 0 0.7987 6.2709 -0.8149 C 0 0 0 0 0 0 2.0257 5.6357 -1.0656 C 0 0 0 0 0 0 2.0985 4.2310 -1.0818 C 0 0 0 0 0 0 0.9557 3.4368 -0.8437 C 0 0 0 0 0 0 1.0838 2.0512 -0.8883 O 0 3 0 0 0 0 -2.6474 3.8122 -0.0119 N 0 0 0 0 0 0 -2.8851 4.4667 1.2831 C 0 0 0 0 0 0 -3.9188 5.6137 1.1992 C 0 0 0 0 0 0 -4.8665 4.6210 -0.8457 C 0 0 0 0 0 0 -3.8588 3.4540 -0.7605 C 0 0 0 0 0 0 -6.2861 6.1552 0.5400 C 0 0 0 0 0 0 -5.9127 7.6171 0.2050 C 0 0 0 0 0 0 -5.2589 7.6802 -1.0442 O 0 0 0 0 0 0 -1.3762 -5.1565 -0.8588 H 0 0 0 0 0 0 -0.5680 -5.0024 -2.4389 H 0 0 0 0 0 0 -0.0937 -6.2701 -1.3156 H 0 0 0 0 0 0 -1.6036 -2.9914 -1.7367 H 0 0 0 0 0 0 -1.8380 -0.5788 -1.6915 H 0 0 0 0 0 0 2.0302 -0.2073 0.1780 H 0 0 0 0 0 0 4.4068 -2.8195 0.9879 H 0 0 0 0 0 0 4.0103 -1.4826 -0.0841 H 0 0 0 0 0 0 3.3430 -1.5447 1.5673 H 0 0 0 0 0 0 -2.1346 1.2423 -0.2044 H 0 0 0 0 0 0 -1.2832 6.0101 -0.3989 H 0 0 0 0 0 0 0.7437 7.3521 -0.8153 H 0 0 0 0 0 0 2.9132 6.2272 -1.2549 H 0 0 0 0 0 0 3.0497 3.7576 -1.2870 H 0 0 0 0 0 0 -3.2345 3.7124 1.9915 H 0 0 0 0 0 0 -1.9520 4.8514 1.7007 H 0 0 0 0 0 0 -3.4746 6.4560 0.6658 H 0 0 0 0 0 0 -4.1579 5.9686 2.2036 H 0 0 0 0 0 0 -4.4543 5.3895 -1.4996 H 0 0 0 0 0 0 -5.7869 4.2746 -1.3193 H 0 0 0 0 0 0 -3.5967 3.1389 -1.7733 H 0 0 0 0 0 0 -4.3317 2.5922 -0.2849 H 0 0 0 0 0 0 -7.0849 5.8188 -0.1239 H 0 0 0 0 0 0 -6.7176 6.1377 1.5424 H 0 0 0 0 0 0 -6.8195 8.2244 0.1608 H 0 0 0 0 0 0 -5.2826 8.0653 0.9752 H 0 0 0 0 0 0 -5.2970 8.5748 -1.3713 H 0 0 0 0 0 0 -5.1565 5.1768 0.5034 N 0 3 0 0 0 0 -5.4969 4.3855 1.0291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 56 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 20 1 56 1 M END > ZINC01933168 > 170.696 > 6.11312e-05 > 1 > ZINC01933168-402 $$$$ ZINC01940752 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.7120 -2.7062 3.2146 C 0 0 0 0 0 0 3.4060 -2.7227 2.5637 N 0 0 0 0 0 0 2.2637 -2.7863 3.2825 C 0 0 0 0 0 0 2.0374 -2.5800 4.6572 C 0 0 0 0 0 0 0.7171 -2.7252 5.1430 C 0 0 0 0 0 0 -0.3441 -3.0694 4.2689 C 0 0 0 0 0 0 -0.1052 -3.2736 2.8911 C 0 0 0 0 0 0 1.2131 -3.1236 2.4324 C 0 0 0 0 0 0 1.7075 -3.2543 1.2004 N 0 0 0 0 0 0 3.0637 -2.9597 1.2226 C 0 0 0 0 0 0 3.8137 -2.9190 0.0812 C 0 0 0 0 0 0 3.1762 -3.2850 -1.1414 C 0 0 0 0 0 0 2.7672 -3.5829 -2.1810 N 0 0 0 0 0 0 5.2411 -2.5212 0.0042 C 0 0 0 0 0 0 5.8246 -1.7478 0.7692 O 0 0 0 0 0 0 6.0475 -3.0392 -1.1944 C 0 0 0 0 0 0 7.9987 -1.9165 -2.2516 C 0 0 0 0 0 0 9.3773 -1.3019 -1.9591 C 0 0 0 0 0 0 10.2806 -2.2737 -1.3402 N 0 0 0 0 0 0 9.7430 -2.9654 -0.1678 C 0 0 0 0 0 0 8.3598 -3.5734 -0.4568 C 0 0 0 0 0 0 11.5786 -2.3939 -1.7169 C 0 0 0 0 0 0 12.5994 -2.5566 -0.7509 C 0 0 0 0 0 0 13.9462 -2.6832 -1.1429 C 0 0 0 0 0 0 14.2905 -2.6513 -2.5064 C 0 0 0 0 0 0 13.2847 -2.4918 -3.4768 C 0 0 0 0 0 0 11.9380 -2.3633 -3.0846 C 0 0 0 0 0 0 5.1160 -1.6936 3.2344 H 0 0 0 0 0 0 4.6520 -3.0592 4.2442 H 0 0 0 0 0 0 5.4153 -3.3638 2.7065 H 0 0 0 0 0 0 2.8374 -2.3101 5.3291 H 0 0 0 0 0 0 0.5142 -2.5699 6.1934 H 0 0 0 0 0 0 -1.3465 -3.1752 4.6595 H 0 0 0 0 0 0 -0.9107 -3.5351 2.2211 H 0 0 0 0 0 0 1.1159 -3.4193 0.3947 H 0 0 0 0 0 0 6.0009 -4.1278 -1.2517 H 0 0 0 0 0 0 5.6062 -2.6401 -2.1091 H 0 0 0 0 0 0 8.0854 -2.6541 -3.0519 H 0 0 0 0 0 0 7.3242 -1.1362 -2.6088 H 0 0 0 0 0 0 9.2717 -0.4565 -1.2764 H 0 0 0 0 0 0 9.7972 -0.8813 -2.8738 H 0 0 0 0 0 0 9.6870 -2.2600 0.6635 H 0 0 0 0 0 0 10.4156 -3.7648 0.1499 H 0 0 0 0 0 0 7.9422 -3.9796 0.4662 H 0 0 0 0 0 0 8.4669 -4.4089 -1.1516 H 0 0 0 0 0 0 12.3720 -2.5674 0.3043 H 0 0 0 0 0 0 14.7185 -2.8002 -0.3960 H 0 0 0 0 0 0 15.3247 -2.7480 -2.8073 H 0 0 0 0 0 0 13.5481 -2.4707 -4.5247 H 0 0 0 0 0 0 11.1908 -2.2602 -3.8562 H 0 0 0 0 0 0 7.4434 -2.5601 -1.0362 N 0 3 0 0 0 0 7.3581 -1.8330 -0.3297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01940752 > 102.742 > 0.00013873 > 1 > ZINC01940752-403 $$$$ ZINC01953423 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.2721 8.7642 -0.9569 C 0 0 0 0 0 0 -5.2796 8.8160 -2.0966 C 0 0 0 0 0 0 -4.6229 10.0054 -2.4436 C 0 0 0 0 0 0 -3.7185 9.9282 -3.5134 C 0 0 0 0 0 0 -3.5036 8.7828 -4.1738 N 0 0 0 0 0 0 -4.1618 7.7202 -3.7334 C 0 0 0 0 0 0 -5.0553 7.6676 -2.7508 N 0 0 0 0 0 0 -3.8756 6.2046 -4.6112 S 0 0 0 0 0 0 -3.5295 5.0713 -3.2864 C 0 0 0 0 0 0 -3.9397 3.8238 -3.0367 C 0 0 0 0 0 0 -3.3269 3.4494 -1.7699 C 0 0 0 0 0 0 -3.4213 2.3782 -1.1659 O 0 0 0 0 0 0 -2.6129 4.5145 -1.3584 N 0 0 0 0 0 0 -2.6490 5.5292 -2.2374 C 0 0 0 0 0 0 -2.0202 6.5857 -2.1450 O 0 0 0 0 0 0 -1.7163 4.4844 -0.2008 C 0 0 0 0 0 0 -0.3417 3.9327 -0.5416 C 0 0 0 0 0 0 -0.0834 2.5512 -0.4233 C 0 0 0 0 0 0 1.1851 2.0379 -0.7563 C 0 0 0 0 0 0 2.1982 2.9037 -1.2122 C 0 0 0 0 0 0 1.9409 4.2827 -1.3382 C 0 0 0 0 0 0 0.6725 4.7962 -1.0052 C 0 0 0 0 0 0 -4.7890 2.9943 -3.7817 N 0 0 0 0 0 0 -5.2737 3.2671 -5.1299 C 0 0 0 0 0 0 -5.8907 1.9668 -5.6423 C 0 0 0 0 0 0 -6.3682 1.2903 -4.3661 C 0 0 0 0 0 0 -5.3079 1.6997 -3.3455 C 0 0 0 0 0 0 -2.9448 11.1373 -3.9886 C 0 0 0 0 0 0 -7.0195 7.9891 -1.1288 H 0 0 0 0 0 0 -5.7560 8.5428 -0.0230 H 0 0 0 0 0 0 -6.7898 9.7172 -0.8505 H 0 0 0 0 0 0 -4.7986 10.9295 -1.9122 H 0 0 0 0 0 0 -2.1578 3.8852 0.5976 H 0 0 0 0 0 0 -1.6080 5.4873 0.2163 H 0 0 0 0 0 0 -0.8615 1.8814 -0.0839 H 0 0 0 0 0 0 1.3787 0.9791 -0.6648 H 0 0 0 0 0 0 3.1707 2.5097 -1.4691 H 0 0 0 0 0 0 2.7147 4.9475 -1.6936 H 0 0 0 0 0 0 0.4765 5.8542 -1.1130 H 0 0 0 0 0 0 -6.0253 4.0571 -5.0843 H 0 0 0 0 0 0 -4.4710 3.6002 -5.7893 H 0 0 0 0 0 0 -5.1221 1.3558 -6.1176 H 0 0 0 0 0 0 -6.6884 2.1313 -6.3672 H 0 0 0 0 0 0 -6.4690 0.2089 -4.4631 H 0 0 0 0 0 0 -7.3378 1.6959 -4.0738 H 0 0 0 0 0 0 -4.4914 0.9753 -3.3291 H 0 0 0 0 0 0 -5.7323 1.7473 -2.3412 H 0 0 0 0 0 0 -3.4399 11.5836 -4.8507 H 0 0 0 0 0 0 -2.8706 11.8881 -3.2024 H 0 0 0 0 0 0 -1.9340 10.8521 -4.2818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01953423 > -89.0499 > 0.00011146 > 1 > ZINC01953423-404 $$$$ ZINC01971979 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.1617 -0.9242 4.7996 C 0 0 0 0 0 0 3.6032 -1.3391 2.9287 C 0 0 0 0 0 0 3.1166 -0.8342 1.5548 C 0 0 0 0 0 0 2.5319 0.5930 1.6428 C 0 0 0 0 0 0 3.5649 1.5251 2.3087 C 0 0 0 0 0 0 4.0565 0.9699 3.6625 C 0 0 0 0 0 0 2.0832 1.1132 0.3429 N 0 0 0 0 0 0 2.9722 0.9517 -0.8122 C 0 0 0 0 0 0 0.8976 1.7622 0.1807 C 0 0 0 0 0 0 -0.2929 1.0092 0.1411 C 0 0 0 0 0 0 -1.5473 1.6268 -0.0579 C 0 0 0 0 0 0 -1.6363 2.9956 -0.2083 O 0 3 0 0 0 0 -0.4677 3.7532 -0.1761 C 0 0 0 0 0 0 0.8113 3.1681 0.0145 C 0 0 0 0 0 0 1.9628 3.9882 0.0483 C 0 0 0 0 0 0 1.8563 5.3795 -0.1058 C 0 0 0 0 0 0 0.5947 5.9666 -0.3011 C 0 0 0 0 0 0 -0.5549 5.1544 -0.3349 C 0 0 0 0 0 0 2.9868 6.1359 -0.0571 O 0 0 0 0 0 0 -2.7736 0.8097 -0.0859 C 0 0 0 0 0 0 -2.8102 -0.4727 -0.6831 C 0 0 0 0 0 0 -3.9985 -1.2297 -0.7030 C 0 0 0 0 0 0 -5.1841 -0.7167 -0.1257 C 0 0 0 0 0 0 -5.1509 0.5615 0.4602 C 0 0 0 0 0 0 -3.9647 1.3185 0.4758 C 0 0 0 0 0 0 -6.3874 -1.3827 -0.0948 O 0 0 0 0 0 0 -6.4802 -2.6457 -0.7391 C 0 0 0 0 0 0 5.6165 -1.9063 4.6578 H 0 0 0 0 0 0 5.9388 -0.2596 5.1816 H 0 0 0 0 0 0 4.3924 -1.0181 5.5684 H 0 0 0 0 0 0 2.7545 -1.4568 3.6056 H 0 0 0 0 0 0 4.0475 -2.3299 2.8126 H 0 0 0 0 0 0 2.3661 -1.5215 1.1601 H 0 0 0 0 0 0 3.9547 -0.8705 0.8571 H 0 0 0 0 0 0 1.6597 0.5472 2.2991 H 0 0 0 0 0 0 4.4221 1.6763 1.6507 H 0 0 0 0 0 0 3.1311 2.5140 2.4663 H 0 0 0 0 0 0 3.2371 0.9724 4.3844 H 0 0 0 0 0 0 4.8266 1.6309 4.0656 H 0 0 0 0 0 0 2.7009 1.6197 -1.6321 H 0 0 0 0 0 0 4.0114 1.1644 -0.5580 H 0 0 0 0 0 0 2.9233 -0.0675 -1.1998 H 0 0 0 0 0 0 -0.2419 -0.0634 0.2625 H 0 0 0 0 0 0 2.9444 3.5626 0.1924 H 0 0 0 0 0 0 0.4953 7.0375 -0.4235 H 0 0 0 0 0 0 -1.5204 5.6188 -0.4846 H 0 0 0 0 0 0 2.8774 7.0642 -0.2238 H 0 0 0 0 0 0 -1.9355 -0.8963 -1.1544 H 0 0 0 0 0 0 -3.9826 -2.2023 -1.1727 H 0 0 0 0 0 0 -6.0548 0.9630 0.8979 H 0 0 0 0 0 0 -3.9891 2.2975 0.9331 H 0 0 0 0 0 0 -6.2519 -2.5695 -1.8031 H 0 0 0 0 0 0 -5.8176 -3.3790 -0.2777 H 0 0 0 0 0 0 -7.4995 -3.0214 -0.6482 H 0 0 0 0 0 0 4.5989 -0.4091 3.5268 N 0 3 0 0 0 0 5.3803 -0.3585 2.8847 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 55 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 55 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 12 1 55 1 M END > ZINC01971979 > 138.106 > 5.58756e-05 > 1 > ZINC01971979-405 $$$$ ZINC01972929 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.0772 12.6431 0.4797 C 0 0 0 0 0 0 2.4499 11.4465 -0.9146 C 0 0 0 0 0 0 4.5247 10.3065 -0.1591 C 0 0 0 0 0 0 3.9992 8.8592 -0.0871 C 0 0 0 0 0 0 5.1339 7.8421 -0.2688 C 0 0 0 0 0 0 4.6727 6.4665 -0.1660 N 0 0 0 0 0 0 5.4698 5.3805 -0.1270 C 0 0 0 0 0 0 4.9443 4.0703 -0.0885 C 0 0 0 0 0 0 3.5960 3.5396 -0.0819 C 0 0 0 0 0 0 3.5949 2.1644 -0.0284 C 0 0 0 0 0 0 5.1911 1.4548 0.0066 S 0 0 0 0 0 0 5.9335 3.0432 -0.0451 C 0 0 0 0 0 0 7.2814 3.2311 -0.0407 N 0 0 0 0 0 0 7.6085 4.5185 -0.0825 C 0 0 0 0 0 0 6.8000 5.5777 -0.1233 N 0 0 0 0 0 0 2.4283 1.2837 -0.0139 C 0 0 0 0 0 0 1.2497 1.6565 -0.6989 C 0 0 0 0 0 0 0.1134 0.8239 -0.6863 C 0 0 0 0 0 0 0.1406 -0.3936 0.0183 C 0 0 0 0 0 0 1.3055 -0.7750 0.7089 C 0 0 0 0 0 0 2.4404 0.0592 0.6931 C 0 0 0 0 0 0 4.6283 13.0568 -0.3671 H 0 0 0 0 0 0 3.3053 13.3613 0.7619 H 0 0 0 0 0 0 4.7659 12.5624 1.3226 H 0 0 0 0 0 0 1.9146 10.5089 -1.0661 H 0 0 0 0 0 0 1.7037 12.1965 -0.6467 H 0 0 0 0 0 0 2.8918 11.7412 -1.8683 H 0 0 0 0 0 0 5.3363 10.4039 0.5652 H 0 0 0 0 0 0 4.9676 10.5019 -1.1381 H 0 0 0 0 0 0 3.2454 8.6836 -0.8553 H 0 0 0 0 0 0 3.5191 8.6864 0.8776 H 0 0 0 0 0 0 5.9062 8.0044 0.4861 H 0 0 0 0 0 0 5.6168 7.9722 -1.2393 H 0 0 0 0 0 0 3.6865 6.2642 -0.2157 H 0 0 0 0 0 0 2.7056 4.1460 -0.1044 H 0 0 0 0 0 0 8.6670 4.7342 -0.0818 H 0 0 0 0 0 0 1.2149 2.5816 -1.2538 H 0 0 0 0 0 0 -0.7789 1.1160 -1.2209 H 0 0 0 0 0 0 -0.7290 -1.0353 0.0281 H 0 0 0 0 0 0 1.3298 -1.7090 1.2520 H 0 0 0 0 0 0 3.3208 -0.2511 1.2367 H 0 0 0 0 0 0 3.4835 11.3253 0.1445 N 0 3 0 0 0 0 3.0108 11.0143 0.9837 H 0 0 0 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 42 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01972929 > -12.8036 > 0.000114113 > 1 > ZINC01972929-406 $$$$ ZINC01995347 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.3600 5.7642 -4.9098 C 0 0 0 0 0 0 6.6285 5.5357 -2.8191 C 0 0 0 0 0 0 4.5426 4.2326 -3.1622 C 0 0 0 0 0 0 4.9010 2.9873 -2.3272 C 0 0 0 0 0 0 3.7142 2.3343 -1.7752 N 0 0 0 0 0 0 3.2983 2.6065 -0.5008 C 0 0 0 0 0 0 2.5578 1.6530 0.2453 C 0 0 0 0 0 0 2.1376 1.9193 1.5621 C 0 0 0 0 0 0 2.4537 3.1465 2.1685 C 0 0 0 0 0 0 3.1973 4.1017 1.4550 C 0 0 0 0 0 0 3.6182 3.8326 0.1379 C 0 0 0 0 0 0 3.1341 1.3097 -2.5327 C 0 0 0 0 0 0 3.6783 0.2085 -3.0715 C 0 0 0 0 0 0 2.6189 -0.4937 -3.8075 C 0 0 0 0 0 0 2.7456 -1.5209 -4.4669 O 0 0 0 0 0 0 1.4819 0.2150 -3.6684 O 0 0 0 0 0 0 1.6635 1.3664 -2.8644 C 0 0 0 0 0 0 5.1077 -0.3323 -3.0645 C 0 0 0 0 0 0 5.9165 -0.1001 -1.7959 C 0 0 0 0 0 0 5.3535 -0.3521 -0.5265 C 0 0 0 0 0 0 6.1013 -0.1127 0.6420 C 0 0 0 0 0 0 7.4234 0.3613 0.5478 C 0 0 0 0 0 0 7.9998 0.5895 -0.7163 C 0 0 0 0 0 0 7.2493 0.3572 -1.8854 C 0 0 0 0 0 0 4.7615 6.6062 -4.5567 H 0 0 0 0 0 0 6.2470 6.1658 -5.4031 H 0 0 0 0 0 0 4.7814 5.2347 -5.6690 H 0 0 0 0 0 0 7.0119 4.8409 -2.0711 H 0 0 0 0 0 0 7.4955 5.9677 -3.3221 H 0 0 0 0 0 0 6.1109 6.3423 -2.2964 H 0 0 0 0 0 0 3.8517 3.9157 -3.9459 H 0 0 0 0 0 0 4.0011 4.9692 -2.5673 H 0 0 0 0 0 0 5.5896 3.2211 -1.5143 H 0 0 0 0 0 0 5.4421 2.2898 -2.9637 H 0 0 0 0 0 0 2.3126 0.6859 -0.1675 H 0 0 0 0 0 0 1.5767 1.1757 2.1108 H 0 0 0 0 0 0 2.1322 3.3500 3.1809 H 0 0 0 0 0 0 3.4461 5.0426 1.9249 H 0 0 0 0 0 0 4.1871 4.6002 -0.3570 H 0 0 0 0 0 0 1.4191 2.2710 -3.4213 H 0 0 0 0 0 0 1.0375 1.3121 -1.9740 H 0 0 0 0 0 0 5.6307 0.0649 -3.9338 H 0 0 0 0 0 0 5.0704 -1.4134 -3.2113 H 0 0 0 0 0 0 4.3436 -0.7264 -0.4414 H 0 0 0 0 0 0 5.6631 -0.3040 1.6114 H 0 0 0 0 0 0 8.0007 0.5290 1.4463 H 0 0 0 0 0 0 9.0247 0.9254 -0.7854 H 0 0 0 0 0 0 7.7098 0.5157 -2.8496 H 0 0 0 0 0 0 5.7330 4.8614 -3.7931 N 0 3 0 0 0 0 6.2661 4.1090 -4.2106 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 49 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01995347 > 62.031 > 0.000100364 > 1 > ZINC01995347-407 $$$$ ZINC01995888 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.9146 5.9828 7.1442 C 0 0 0 0 0 0 -1.7662 7.1873 5.2844 C 0 0 2 0 0 0 -1.0360 7.4891 6.0380 H 0 0 0 0 0 0 -2.8301 8.2783 5.0488 C 0 0 0 0 0 0 -4.1138 7.4962 4.7093 C 0 0 0 0 0 0 -3.6895 6.0152 4.7723 C 0 0 1 0 0 0 -4.5045 5.3737 5.1138 H 0 0 0 0 0 0 -3.1728 5.5121 3.4041 C 0 0 0 0 0 0 -2.0312 6.4045 2.8598 C 0 0 0 0 0 0 -1.0347 6.8144 3.9740 C 0 0 0 0 0 0 -1.3589 5.6854 1.8422 O 0 0 0 0 0 0 -0.7899 6.3244 0.7932 C 0 0 0 0 0 0 -0.7701 7.5527 0.6988 O 0 0 0 0 0 0 -0.1881 5.3936 -0.2055 C 0 0 0 0 0 0 0.4911 5.9169 -1.2539 C 0 0 0 0 0 0 1.1540 5.2181 -2.3725 C 0 0 0 0 0 0 2.2999 5.8133 -2.9436 C 0 0 0 0 0 0 2.9913 5.1831 -3.9964 C 0 0 0 0 0 0 2.5439 3.9440 -4.4902 C 0 0 0 0 0 0 1.4039 3.3394 -3.9298 C 0 0 0 0 0 0 0.7143 3.9718 -2.8771 C 0 0 0 0 0 0 -0.3268 3.9458 0.0759 C 0 0 0 0 0 0 0.8160 3.1728 0.3767 C 0 0 0 0 0 0 0.6914 1.8010 0.6688 C 0 0 0 0 0 0 -0.5768 1.1902 0.6663 C 0 0 0 0 0 0 -1.7217 1.9493 0.3571 C 0 0 0 0 0 0 -1.5948 3.3193 0.0561 C 0 0 0 0 0 0 -2.9299 1.3710 0.3536 N 0 0 0 0 0 0 -3.4875 5.0849 7.3806 H 0 0 0 0 0 0 -2.0215 5.9769 7.7709 H 0 0 0 0 0 0 -3.5162 6.8483 7.4264 H 0 0 0 0 0 0 -2.9822 8.8703 5.9531 H 0 0 0 0 0 0 -2.5440 8.9765 4.2594 H 0 0 0 0 0 0 -4.5272 7.7720 3.7371 H 0 0 0 0 0 0 -4.8860 7.7076 5.4512 H 0 0 0 0 0 0 -3.9858 5.4786 2.6767 H 0 0 0 0 0 0 -2.8238 4.4821 3.5023 H 0 0 0 0 0 0 -2.4864 7.3049 2.4427 H 0 0 0 0 0 0 -0.3361 5.9979 4.1650 H 0 0 0 0 0 0 -0.4252 7.6510 3.6268 H 0 0 0 0 0 0 0.5537 6.9945 -1.3250 H 0 0 0 0 0 0 2.6607 6.7623 -2.5736 H 0 0 0 0 0 0 3.8662 5.6504 -4.4252 H 0 0 0 0 0 0 3.0726 3.4597 -5.2990 H 0 0 0 0 0 0 1.0552 2.3900 -4.3100 H 0 0 0 0 0 0 -0.1654 3.4904 -2.4786 H 0 0 0 0 0 0 1.7947 3.6322 0.3760 H 0 0 0 0 0 0 1.5712 1.2149 0.8919 H 0 0 0 0 0 0 -0.6562 0.1370 0.8953 H 0 0 0 0 0 0 -2.4703 3.9050 -0.1831 H 0 0 0 0 0 0 -2.9623 0.3607 0.3290 H 0 0 0 0 0 0 -3.6594 1.8036 -0.1954 H 0 0 0 0 0 0 -2.5439 6.0025 5.7071 N 0 3 0 0 0 0 -1.9934 5.1700 5.5396 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 53 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01995888 > 2_R_53_10_4_3 > 6_S_53_8_5_7 > 78.6654 > 0.000102122 > 1 > 2_R_53_10_4_3 > 6_S_53_8_5_7 > 2_R_53_10_4_3 > 6_S_53_8_5_7 > ZINC01995888-408 $$$$ ZINC01995912 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.0199 10.0402 -2.5380 C 0 0 0 0 0 0 1.4394 9.1326 -1.4389 C 0 0 0 0 0 0 -0.9269 9.0535 -2.2881 C 0 0 0 0 0 0 -1.3944 10.1042 -1.2660 C 0 0 0 0 0 0 0.6393 7.2638 -2.9217 C 0 0 0 0 0 0 1.7474 6.2906 -2.4812 C 0 0 0 0 0 0 1.3786 5.8399 -1.1976 O 0 0 0 0 0 0 2.3208 5.5820 -0.2789 C 0 0 0 0 0 0 3.5311 5.5855 -0.4915 O 0 0 0 0 0 0 1.7444 5.4312 1.1300 C 0 0 2 0 0 0 0.6321 4.3931 1.1513 C 0 0 0 0 0 0 0.9472 3.0231 1.2752 C 0 0 0 0 0 0 -0.0798 2.0630 1.2999 C 0 0 0 0 0 0 -1.4218 2.4731 1.2101 C 0 0 0 0 0 0 -1.7395 3.8399 1.0917 C 0 0 0 0 0 0 -0.7162 4.8197 1.0527 C 0 0 0 0 0 0 -0.9722 6.1561 0.9495 N 0 0 0 0 0 0 -0.1482 7.0856 1.5028 C 0 0 0 0 0 0 1.2331 6.7868 1.6066 C 0 0 0 0 0 0 2.1304 7.7298 2.1519 C 0 0 0 0 0 0 1.6578 8.9755 2.6024 C 0 0 0 0 0 0 0.2851 9.2727 2.5244 C 0 0 0 0 0 0 -0.6136 8.3321 1.9857 C 0 0 0 0 0 0 -2.2981 6.5622 0.4717 C 0 0 0 0 0 0 2.4185 9.4718 -3.3783 H 0 0 0 0 0 0 1.2829 10.7448 -2.9240 H 0 0 0 0 0 0 2.8443 10.6337 -2.1398 H 0 0 0 0 0 0 1.1381 9.7394 -0.5841 H 0 0 0 0 0 0 2.2346 8.5027 -1.0404 H 0 0 0 0 0 0 -0.7626 9.5386 -3.2519 H 0 0 0 0 0 0 -1.7426 8.3450 -2.4437 H 0 0 0 0 0 0 -1.5226 9.6852 -0.2698 H 0 0 0 0 0 0 -0.7054 10.9463 -1.1934 H 0 0 0 0 0 0 -2.3580 10.5194 -1.5653 H 0 0 0 0 0 0 0.9161 7.7395 -3.8634 H 0 0 0 0 0 0 -0.2529 6.6718 -3.1339 H 0 0 0 0 0 0 2.7142 6.7971 -2.4764 H 0 0 0 0 0 0 1.8265 5.4458 -3.1666 H 0 0 0 0 0 0 2.5376 5.1018 1.8015 H 0 0 0 0 0 0 1.9762 2.7022 1.3564 H 0 0 0 0 0 0 0.1598 1.0131 1.3993 H 0 0 0 0 0 0 -2.2126 1.7372 1.2443 H 0 0 0 0 0 0 -2.7836 4.1101 1.0524 H 0 0 0 0 0 0 3.1825 7.4945 2.2401 H 0 0 0 0 0 0 2.3433 9.6911 3.0365 H 0 0 0 0 0 0 -0.0836 10.2155 2.9041 H 0 0 0 0 0 0 -1.6647 8.5799 1.9791 H 0 0 0 0 0 0 -3.0244 6.5199 1.2856 H 0 0 0 0 0 0 -2.3036 7.5729 0.0689 H 0 0 0 0 0 0 -2.6488 5.9098 -0.3296 H 0 0 0 0 0 0 0.2905 8.2886 -1.8892 N 0 3 0 0 0 0 0.0244 7.7465 -1.0700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 51 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01995912 > 10_ANS_8_11_19_39 > 18.7072 > 7.76727e-05 > 1 > 10_ANS_8_11_19_39 > 10_ANS_8_11_19_39 > ZINC01995912-409 $$$$ ZINC01996917 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.2501 3.8619 5.4564 C 0 0 0 0 0 0 -2.7471 2.7399 4.7411 O 0 0 0 0 0 0 -2.0875 2.3341 3.6020 C 0 0 0 0 0 0 -1.0368 3.0672 2.9986 C 0 0 0 0 0 0 -0.4246 2.6033 1.8196 C 0 0 0 0 0 0 -0.8566 1.3995 1.2263 C 0 0 0 0 0 0 -1.8804 0.6486 1.8410 C 0 0 0 0 0 0 -2.5018 1.1134 3.0238 C 0 0 0 0 0 0 -3.5334 0.4397 3.6360 O 0 0 0 0 0 0 -3.5871 -0.9724 3.4941 C 0 0 0 0 0 0 -4.5352 -1.5139 4.4784 C 0 0 0 0 0 0 -5.3191 -1.9496 5.3070 C 0 0 0 0 0 0 -0.2448 0.9300 -0.0788 C 0 0 0 0 0 0 -2.2740 1.4106 -1.4496 C 0 0 0 0 0 0 -2.8469 2.2311 -2.6267 C 0 0 0 0 0 0 -2.0598 2.1017 -3.8590 N 0 0 0 0 0 0 -0.6173 2.2966 -3.6643 C 0 0 0 0 0 0 -0.0459 1.4803 -2.4820 C 0 0 0 0 0 0 -2.6380 2.1201 -5.0928 C 0 0 0 0 0 0 -3.8874 1.5136 -5.3736 C 0 0 0 0 0 0 -4.4260 1.5776 -6.6776 C 0 0 0 0 0 0 -3.7100 2.2493 -7.6854 C 0 0 0 0 0 0 -2.4742 2.8393 -7.3693 C 0 0 0 0 0 0 -2.8364 3.9953 6.3658 H 0 0 0 0 0 0 -1.2105 3.7189 5.7544 H 0 0 0 0 0 0 -2.3378 4.7787 4.8724 H 0 0 0 0 0 0 -0.6873 3.9944 3.4289 H 0 0 0 0 0 0 0.3788 3.1870 1.3922 H 0 0 0 0 0 0 -2.2055 -0.2796 1.3960 H 0 0 0 0 0 0 -3.9366 -1.2562 2.5013 H 0 0 0 0 0 0 -2.6130 -1.4296 3.6749 H 0 0 0 0 0 0 -5.9993 -2.3196 6.0423 H 0 0 0 0 0 0 -0.3857 -0.1463 -0.1994 H 0 0 0 0 0 0 0.8335 1.0946 -0.0224 H 0 0 0 0 0 0 -2.4242 0.3449 -1.6349 H 0 0 0 0 0 0 -2.8481 1.6505 -0.5528 H 0 0 0 0 0 0 -2.8739 3.2889 -2.3578 H 0 0 0 0 0 0 -3.8884 1.9494 -2.7815 H 0 0 0 0 0 0 -0.4290 3.3614 -3.5145 H 0 0 0 0 0 0 -0.0738 2.0138 -4.5683 H 0 0 0 0 0 0 0.9975 1.7599 -2.3201 H 0 0 0 0 0 0 -0.0423 0.4190 -2.7408 H 0 0 0 0 0 0 -4.4529 0.9759 -4.6264 H 0 0 0 0 0 0 -5.3775 1.1153 -6.9076 H 0 0 0 0 0 0 -4.1069 2.3121 -8.6934 H 0 0 0 0 0 0 -1.8692 3.3782 -8.0921 H 0 0 0 0 0 0 -0.8241 1.6748 -1.2308 N 0 3 0 0 0 0 -0.7383 2.6472 -0.9625 H 0 0 0 0 0 0 -1.9938 2.7509 -6.1051 N 0 3 0 0 0 0 -1.1004 3.2165 -5.9359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 3 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 49 2 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC01996917 > 117.011 > 8.26128e-05 > 1 > ZINC01996917-410 $$$$ ZINC01997182 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 7.7898 -3.6690 2.4856 C 0 0 0 0 0 0 7.1224 -2.4150 1.9355 C 0 0 0 0 0 0 7.7264 -1.3360 1.9685 O 0 0 0 0 0 0 5.7510 -2.5413 1.3710 C 0 0 0 0 0 0 5.0629 -3.7707 1.2650 C 0 0 0 0 0 0 3.7623 -3.8003 0.7219 C 0 0 0 0 0 0 3.1437 -2.6150 0.2749 C 0 0 0 0 0 0 3.8281 -1.3764 0.3464 C 0 0 0 0 0 0 5.1196 -1.3687 0.9141 C 0 0 0 0 0 0 3.2692 -0.2303 -0.1336 N 0 0 0 0 0 0 1.9338 0.0316 -0.0858 C 0 0 0 0 0 0 1.4538 1.3558 0.0625 C 0 0 0 0 0 0 0.0719 1.6278 0.0710 C 0 0 0 0 0 0 -0.8541 0.5789 -0.0709 C 0 0 0 0 0 0 -0.3946 -0.7431 -0.2108 C 0 0 0 0 0 0 0.9862 -1.0197 -0.2099 C 0 0 0 0 0 0 1.5002 -2.7049 -0.3580 S 0 0 0 0 0 0 4.1222 0.6954 -0.8939 C 0 0 0 0 0 0 4.8728 1.7191 -0.0072 C 0 0 0 0 0 0 6.3987 1.7438 -0.2686 C 0 0 0 0 0 0 6.9916 3.3985 1.4957 C 0 0 0 0 0 0 7.7312 3.5857 2.8324 C 0 0 0 0 0 0 9.2255 3.2653 2.6905 C 0 0 0 0 0 0 9.4126 1.8626 2.0965 C 0 0 0 0 0 0 8.6412 1.7124 0.7739 C 0 0 0 0 0 0 7.9226 -4.4077 1.6954 H 0 0 0 0 0 0 8.7696 -3.4279 2.8977 H 0 0 0 0 0 0 7.1833 -4.1064 3.2786 H 0 0 0 0 0 0 5.5076 -4.6972 1.5996 H 0 0 0 0 0 0 3.2279 -4.7372 0.6530 H 0 0 0 0 0 0 5.6526 -0.4486 1.0250 H 0 0 0 0 0 0 2.1350 2.1832 0.1743 H 0 0 0 0 0 0 -0.2807 2.6431 0.1835 H 0 0 0 0 0 0 -1.9154 0.7846 -0.0682 H 0 0 0 0 0 0 -1.1039 -1.5518 -0.3120 H 0 0 0 0 0 0 4.8173 0.0999 -1.4884 H 0 0 0 0 0 0 3.5248 1.2239 -1.6402 H 0 0 0 0 0 0 4.4579 2.7136 -0.1783 H 0 0 0 0 0 0 4.6630 1.5097 1.0430 H 0 0 0 0 0 0 6.7125 0.7683 -0.6443 H 0 0 0 0 0 0 6.6383 2.4568 -1.0597 H 0 0 0 0 0 0 7.3404 4.1358 0.7697 H 0 0 0 0 0 0 5.9298 3.5936 1.6517 H 0 0 0 0 0 0 7.2886 2.9459 3.5982 H 0 0 0 0 0 0 7.6060 4.6104 3.1875 H 0 0 0 0 0 0 9.7200 3.3325 3.6614 H 0 0 0 0 0 0 9.7069 4.0077 2.0512 H 0 0 0 0 0 0 9.0772 1.1086 2.8114 H 0 0 0 0 0 0 10.4742 1.6684 1.9325 H 0 0 0 0 0 0 8.7613 0.6902 0.4101 H 0 0 0 0 0 0 9.0701 2.3680 0.0135 H 0 0 0 0 0 0 7.1971 2.0259 0.9557 N 0 3 0 0 0 0 6.8800 1.3766 1.6646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01997182 > 64.9315 > 8.1694e-05 > 1 > ZINC01997182-411 $$$$ ZINC01999515 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.3110 0.0435 1.2714 C 0 0 0 0 0 0 -1.4850 -0.4202 0.0440 C 0 0 1 0 0 0 -2.0569 -0.1281 -0.8364 H 0 0 0 0 0 0 -0.0873 0.2920 -0.0412 C 0 0 2 0 0 0 0.6572 -0.1992 -1.3118 C 0 0 0 0 0 0 0.7432 -1.7307 -1.4032 C 0 0 0 0 0 0 -0.6470 -2.3651 -1.2682 C 0 0 0 0 0 0 -2.4933 -2.7541 0.3815 C 0 0 0 0 0 0 -3.7149 -2.6103 -0.5486 C 0 0 0 0 0 0 -3.6350 -1.9001 -1.5490 O 0 0 0 0 0 0 -4.9517 -3.3525 -0.1763 C 0 0 0 0 0 0 -5.0118 -4.2113 0.9504 C 0 0 0 0 0 0 -6.2037 -4.8942 1.2633 C 0 0 0 0 0 0 -7.3454 -4.7301 0.4581 C 0 0 0 0 0 0 -7.2966 -3.8827 -0.6632 C 0 0 0 0 0 0 -6.1068 -3.1990 -0.9787 C 0 0 0 0 0 0 0.7700 -0.0824 1.2017 C 0 0 0 0 0 0 -0.2707 1.8217 -0.1553 C 0 0 0 0 0 0 0.3277 2.7354 0.7514 C 0 0 0 0 0 0 0.1300 4.1235 0.6147 C 0 0 0 0 0 0 -0.6649 4.6296 -0.4285 C 0 0 0 0 0 0 -1.2591 3.7399 -1.3400 C 0 0 0 0 0 0 -1.0601 2.3547 -1.2048 C 0 0 0 0 0 0 -2.0327 4.2006 -2.3617 O 0 0 0 0 0 0 -2.3513 1.1320 1.3349 H 0 0 0 0 0 0 -3.3507 -0.2787 1.2141 H 0 0 0 0 0 0 -1.8996 -0.3159 2.2146 H 0 0 0 0 0 0 0.1507 0.1573 -2.2100 H 0 0 0 0 0 0 1.6581 0.2350 -1.3556 H 0 0 0 0 0 0 1.1827 -2.0116 -2.3624 H 0 0 0 0 0 0 1.4230 -2.1246 -0.6469 H 0 0 0 0 0 0 -1.2388 -2.1079 -2.1482 H 0 0 0 0 0 0 -0.5454 -3.4519 -1.2699 H 0 0 0 0 0 0 -2.1935 -3.8024 0.3885 H 0 0 0 0 0 0 -2.7955 -2.5128 1.4004 H 0 0 0 0 0 0 -4.1638 -4.3738 1.5977 H 0 0 0 0 0 0 -6.2483 -5.5490 2.1229 H 0 0 0 0 0 0 -8.2598 -5.2550 0.6990 H 0 0 0 0 0 0 -8.1742 -3.7577 -1.2826 H 0 0 0 0 0 0 -6.0936 -2.5528 -1.8467 H 0 0 0 0 0 0 0.3408 0.3001 2.1285 H 0 0 0 0 0 0 0.8962 -1.1543 1.3395 H 0 0 0 0 0 0 1.7767 0.3323 1.1219 H 0 0 0 0 0 0 0.9532 2.4121 1.5692 H 0 0 0 0 0 0 0.5932 4.8063 1.3130 H 0 0 0 0 0 0 -0.8070 5.6969 -0.5200 H 0 0 0 0 0 0 -1.5282 1.7140 -1.9368 H 0 0 0 0 0 0 -2.0884 5.1439 -2.4105 H 0 0 0 0 0 0 -1.3182 -1.9108 -0.0165 N 0 3 2 0 0 0 -0.6386 -2.0945 0.7055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 49 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01999515 > 2_S_49_4_1_3 > 4_S_2_18_5_17 > 49_R_2_8_7_50 > 47.1593 > 9.13457e-05 > 1 > 2_S_49_4_1_3 > 4_S_2_18_5_17 > 49_R_2_8_7_50 > 2_S_49_4_1_3 > 4_S_2_18_5_17 > 49_R_2_8_7_50 > ZINC01999515-412 $$$$ ZINC01999727 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.7886 10.9800 1.0397 C 0 0 0 0 0 0 -1.0516 9.7440 1.5813 C 0 0 0 0 0 0 -2.3544 8.0386 0.2869 C 0 0 0 0 0 0 -1.2298 7.4806 -0.6055 C 0 0 0 0 0 0 -1.2944 7.4614 2.4972 C 0 0 0 0 0 0 -2.2490 6.3066 2.8633 C 0 0 0 0 0 0 -2.2662 5.3461 1.8241 O 0 0 0 0 0 0 -3.1255 4.3167 1.9244 C 0 0 0 0 0 0 -3.9886 4.2381 2.7981 O 0 0 0 0 0 0 -2.9548 3.2684 0.8074 C 0 0 1 0 0 0 -3.1272 3.7243 -0.1671 H 0 0 0 0 0 0 -1.5832 2.5948 0.8318 C 0 0 0 0 0 0 -0.3198 3.1971 0.6613 C 0 0 0 0 0 0 0.8299 2.3793 0.7179 C 0 0 0 0 0 0 0.7110 0.9862 0.9311 C 0 0 0 0 0 0 -0.5596 0.3897 1.0810 C 0 0 0 0 0 0 -1.6979 1.2125 1.0229 C 0 0 0 0 0 0 -3.1108 0.8728 1.1038 C 0 0 0 0 0 0 -3.8574 2.0479 0.9669 C 0 0 0 0 0 0 -5.2656 2.0163 0.9653 C 0 0 0 0 0 0 -5.9110 0.7700 1.1217 C 0 0 0 0 0 0 -5.1537 -0.4161 1.2678 C 0 0 0 0 0 0 -3.7428 -0.3730 1.2580 C 0 0 0 0 0 0 -7.2481 0.7099 1.1291 N 0 0 0 0 0 0 -2.0170 10.8997 -0.0233 H 0 0 0 0 0 0 -2.7183 11.1707 1.5774 H 0 0 0 0 0 0 -1.1662 11.8694 1.1531 H 0 0 0 0 0 0 -0.7178 9.9877 2.5917 H 0 0 0 0 0 0 -0.1417 9.5636 1.0069 H 0 0 0 0 0 0 -3.1262 7.2790 0.4103 H 0 0 0 0 0 0 -2.8618 8.8446 -0.2435 H 0 0 0 0 0 0 -0.4697 8.2282 -0.8324 H 0 0 0 0 0 0 -0.7343 6.6168 -0.1633 H 0 0 0 0 0 0 -1.6379 7.1502 -1.5620 H 0 0 0 0 0 0 -1.0073 7.9286 3.4407 H 0 0 0 0 0 0 -0.3668 7.0764 2.0709 H 0 0 0 0 0 0 -3.2513 6.6840 3.0738 H 0 0 0 0 0 0 -1.8953 5.8147 3.7714 H 0 0 0 0 0 0 -0.2220 4.2569 0.4863 H 0 0 0 0 0 0 1.8109 2.8148 0.5913 H 0 0 0 0 0 0 1.5978 0.3694 0.9682 H 0 0 0 0 0 0 -0.6553 -0.6766 1.2271 H 0 0 0 0 0 0 -5.8344 2.9272 0.8546 H 0 0 0 0 0 0 -5.6475 -1.3701 1.3830 H 0 0 0 0 0 0 -3.1648 -1.2795 1.3587 H 0 0 0 0 0 0 -7.7287 -0.1573 1.3246 H 0 0 0 0 0 0 -7.8179 1.5426 1.1469 H 0 0 0 0 0 0 -1.9002 8.5175 1.6289 N 0 3 0 0 0 0 -2.7439 8.8095 2.1061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01999727 > 10_S_8_19_12_11 > 60.15 > 9.09954e-05 > 1 > 10_S_8_19_12_11 > 10_S_8_19_12_11 > ZINC01999727-413 $$$$ ZINC02004036 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.1386 -0.7757 0.5785 C 0 0 0 0 0 0 2.3843 -0.1508 0.7711 C 0 0 0 0 0 0 2.5110 1.2218 0.4967 C 0 0 0 0 0 0 0.2127 1.3716 -0.1520 C 0 0 0 0 0 0 0.0467 -0.0103 0.1129 C 0 0 0 0 0 0 -0.7936 2.1707 -0.6051 N 0 0 0 0 0 0 -1.7842 1.7030 -1.5821 C 0 0 0 0 0 0 -3.1900 2.3069 -1.3610 C 0 0 0 0 0 0 -2.1874 4.2273 -0.2112 C 0 0 0 0 0 0 -0.7792 3.6279 -0.4275 C 0 0 0 0 0 0 -4.5039 4.4041 -1.0561 C 0 0 0 0 0 0 -5.3751 4.3495 -2.3242 C 0 0 0 0 0 0 -6.7175 5.0737 -2.1609 C 0 0 0 0 0 0 -7.4052 4.9362 -3.3913 O 0 0 0 0 0 0 -8.6551 5.5061 -3.5109 C 0 0 0 0 0 0 -9.3072 6.2229 -2.4764 C 0 0 0 0 0 0 -10.5867 6.7715 -2.6890 C 0 0 0 0 0 0 -11.2316 6.6129 -3.9336 C 0 0 0 0 0 0 -12.5790 7.1839 -4.1762 C 0 0 0 0 0 0 -13.1956 7.8139 -3.3184 O 0 0 0 0 0 0 -13.1332 6.9475 -5.5130 C 0 0 0 0 0 0 -12.4299 6.2516 -6.4266 C 0 0 0 0 0 0 -11.1820 5.7208 -6.2026 O 0 0 0 0 0 0 -10.5900 5.9000 -4.9718 C 0 0 0 0 0 0 -9.3100 5.3544 -4.7504 C 0 0 0 0 0 0 1.0255 -1.8314 0.7898 H 0 0 0 0 0 0 3.2367 -0.7209 1.1262 H 0 0 0 0 0 0 3.4407 1.7698 0.6162 H 0 0 0 0 0 0 -0.9011 -0.5146 -0.0078 H 0 0 0 0 0 0 -1.4220 1.9691 -2.5771 H 0 0 0 0 0 0 -1.8614 0.6158 -1.5872 H 0 0 0 0 0 0 -3.6290 1.8873 -0.4531 H 0 0 0 0 0 0 -3.8351 1.9966 -2.1842 H 0 0 0 0 0 0 -2.5604 3.9340 0.7729 H 0 0 0 0 0 0 -2.1153 5.3171 -0.1989 H 0 0 0 0 0 0 -0.1588 3.8966 0.4300 H 0 0 0 0 0 0 -0.3060 4.0796 -1.3014 H 0 0 0 0 0 0 -5.0207 3.9291 -0.2192 H 0 0 0 0 0 0 -4.3848 5.4545 -0.7810 H 0 0 0 0 0 0 -4.8458 4.7990 -3.1660 H 0 0 0 0 0 0 -5.5902 3.3189 -2.6074 H 0 0 0 0 0 0 -7.2951 4.6254 -1.3504 H 0 0 0 0 0 0 -6.5565 6.1286 -1.9312 H 0 0 0 0 0 0 -8.8557 6.3713 -1.5081 H 0 0 0 0 0 0 -11.0786 7.3176 -1.8952 H 0 0 0 0 0 0 -14.1116 7.3448 -5.7382 H 0 0 0 0 0 0 -12.7834 6.0449 -7.4264 H 0 0 0 0 0 0 -8.8273 4.8114 -5.5494 H 0 0 0 0 0 0 1.4357 1.9182 0.0546 N 0 3 0 0 0 0 1.5979 2.9071 -0.1439 H 0 0 0 0 0 0 -3.1574 3.7924 -1.2523 N 0 3 0 0 0 0 -2.8236 4.1587 -2.1359 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 49 2 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 24 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC02004036 > 121.312 > 9.36639e-05 > 1 > ZINC02004036-414 $$$$ ZINC02005390 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.7715 1.5444 -1.5703 C 0 0 0 0 0 0 3.7731 3.2033 -0.0326 C 0 0 0 0 0 0 2.5754 4.1522 0.1116 C 0 0 0 0 0 0 1.2482 3.4145 0.0817 C 0 0 0 0 0 0 0.0825 4.0729 0.5181 C 0 0 0 0 0 0 -1.1636 3.4240 0.4590 C 0 0 0 0 0 0 -1.2631 2.1072 -0.0476 C 0 0 0 0 0 0 -0.0902 1.4435 -0.4670 C 0 0 0 0 0 0 1.1638 2.0905 -0.4141 C 0 0 0 0 0 0 2.4105 1.3458 -0.8736 C 0 0 0 0 0 0 -2.4922 1.3968 -0.1168 N 0 0 0 0 0 0 -3.7372 1.8871 -0.2492 C 0 0 0 0 0 0 -4.0180 3.0828 -0.2829 O 0 0 0 0 0 0 -4.8174 0.8454 -0.2929 C 0 0 0 0 0 0 -4.6273 -0.3804 -0.9746 C 0 0 0 0 0 0 -5.6582 -1.3404 -1.0121 C 0 0 0 0 0 0 -6.8921 -1.0845 -0.3842 C 0 0 0 0 0 0 -7.0900 0.1403 0.2876 C 0 0 0 0 0 0 -6.0615 1.1023 0.3238 C 0 0 0 0 0 0 -7.8733 -2.0416 -0.4273 O 0 0 0 0 0 0 -9.1105 -1.6727 -0.8906 C 0 0 0 0 0 0 -9.2716 -1.1167 -2.1784 C 0 0 0 0 0 0 -10.5526 -0.7506 -2.6361 C 0 0 0 0 0 0 -11.6775 -0.9442 -1.8108 C 0 0 0 0 0 0 -11.5209 -1.5062 -0.5287 C 0 0 0 0 0 0 -10.2395 -1.8716 -0.0714 C 0 0 0 0 0 0 5.1547 0.9169 -0.7635 H 0 0 0 0 0 0 4.5775 0.9046 -2.4330 H 0 0 0 0 0 0 5.5578 2.2458 -1.8547 H 0 0 0 0 0 0 4.6800 3.7896 -0.1914 H 0 0 0 0 0 0 3.9201 2.6396 0.8912 H 0 0 0 0 0 0 2.5729 4.8881 -0.6945 H 0 0 0 0 0 0 2.6581 4.7167 1.0426 H 0 0 0 0 0 0 0.1274 5.0846 0.8982 H 0 0 0 0 0 0 -2.0355 3.9566 0.8130 H 0 0 0 0 0 0 -0.1572 0.4309 -0.8397 H 0 0 0 0 0 0 2.6891 0.6310 -0.0967 H 0 0 0 0 0 0 2.1733 0.7698 -1.7701 H 0 0 0 0 0 0 -2.4461 0.3913 -0.1152 H 0 0 0 0 0 0 -3.7017 -0.5928 -1.4879 H 0 0 0 0 0 0 -5.5124 -2.2766 -1.5312 H 0 0 0 0 0 0 -8.0352 0.3453 0.7700 H 0 0 0 0 0 0 -6.2289 2.0428 0.8308 H 0 0 0 0 0 0 -8.4113 -0.9689 -2.8143 H 0 0 0 0 0 0 -10.6726 -0.3227 -3.6208 H 0 0 0 0 0 0 -12.6607 -0.6647 -2.1619 H 0 0 0 0 0 0 -12.3836 -1.6590 0.1036 H 0 0 0 0 0 0 -10.1199 -2.3052 0.9106 H 0 0 0 0 0 0 3.5435 2.2632 -1.1567 N 0 3 2 0 0 0 3.2483 2.8292 -1.9413 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02005390 > 49_R_10_2_1_50 > 45.3241 > 0.000112826 > 1 > 49_R_10_2_1_50 > 49_R_10_2_1_50 > ZINC02005390-415 $$$$ ZINC02005536 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 7.0414 9.1840 -4.1811 C 0 0 0 0 0 0 6.1727 8.2717 -3.3076 C 0 0 0 0 0 0 5.5446 9.0471 -2.2268 N 0 0 0 0 0 0 6.2398 9.0904 -0.9299 C 0 0 0 0 0 0 6.0543 7.7901 -0.1331 C 0 0 0 0 0 0 3.9354 9.6681 -2.4068 S 0 0 0 0 0 0 3.6843 9.8346 -3.8456 O 0 0 0 0 0 0 3.7832 10.7963 -1.4765 O 0 0 0 0 0 0 2.9092 8.3199 -1.8243 C 0 0 0 0 0 0 2.3422 8.3771 -0.5362 C 0 0 0 0 0 0 1.5143 7.3280 -0.0904 C 0 0 0 0 0 0 1.2516 6.2241 -0.9320 C 0 0 0 0 0 0 1.8268 6.1741 -2.2206 C 0 0 0 0 0 0 2.6540 7.2230 -2.6688 C 0 0 0 0 0 0 0.4340 5.2328 -0.5195 N 0 0 0 0 0 0 0.8806 3.9907 -0.2263 C 0 0 0 0 0 0 0.8090 2.9563 -1.1839 C 0 0 0 0 0 0 1.2691 1.6631 -0.8683 C 0 0 0 0 0 0 1.8076 1.3978 0.4054 C 0 0 0 0 0 0 1.8910 2.4285 1.3610 C 0 0 0 0 0 0 1.4312 3.7217 1.0449 C 0 0 0 0 0 0 -0.9797 5.5764 -0.3272 C 0 0 0 0 0 0 -1.9087 4.8385 -1.3115 C 0 0 0 0 0 0 -3.3753 5.2542 -1.1038 C 0 0 0 0 0 0 -2.9410 5.7543 1.2779 C 0 0 0 0 0 0 -1.4634 5.3537 1.1209 C 0 0 0 0 0 0 7.5023 8.6227 -4.9940 H 0 0 0 0 0 0 6.4466 9.9824 -4.6268 H 0 0 0 0 0 0 7.8405 9.6475 -3.6022 H 0 0 0 0 0 0 6.7758 7.4619 -2.8975 H 0 0 0 0 0 0 5.4004 7.8062 -3.9201 H 0 0 0 0 0 0 7.3010 9.2778 -1.0989 H 0 0 0 0 0 0 5.8758 9.9396 -0.3497 H 0 0 0 0 0 0 6.5790 7.8513 0.8207 H 0 0 0 0 0 0 5.0052 7.5979 0.0857 H 0 0 0 0 0 0 6.4503 6.9257 -0.6652 H 0 0 0 0 0 0 2.5468 9.2269 0.0991 H 0 0 0 0 0 0 1.0885 7.3759 0.9005 H 0 0 0 0 0 0 1.6322 5.3366 -2.8742 H 0 0 0 0 0 0 3.0868 7.2014 -3.6582 H 0 0 0 0 0 0 0.4130 3.1516 -2.1693 H 0 0 0 0 0 0 1.2202 0.8756 -1.6069 H 0 0 0 0 0 0 2.1691 0.4071 0.6449 H 0 0 0 0 0 0 2.3180 2.2288 2.3335 H 0 0 0 0 0 0 1.5118 4.5086 1.7803 H 0 0 0 0 0 0 -1.0890 6.6432 -0.5380 H 0 0 0 0 0 0 -1.8191 3.7586 -1.1868 H 0 0 0 0 0 0 -1.6054 5.0543 -2.3378 H 0 0 0 0 0 0 -4.0241 4.6843 -1.7710 H 0 0 0 0 0 0 -3.5063 6.3068 -1.3622 H 0 0 0 0 0 0 -3.0539 6.8306 1.1338 H 0 0 0 0 0 0 -3.2826 5.5359 2.2910 H 0 0 0 0 0 0 -1.3378 4.3088 1.4094 H 0 0 0 0 0 0 -0.8493 5.9351 1.8110 H 0 0 0 0 0 0 -3.7917 5.0319 0.3017 N 0 3 0 0 0 0 -3.7422 4.0415 0.5005 H 0 0 0 0 0 0 -4.7521 5.3300 0.4139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 55 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC02005536 > 25.285 > 9.51374e-05 > 1 > ZINC02005536-416 $$$$ ZINC02005860 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.2826 5.7391 -0.5102 C 0 0 0 0 0 0 3.0115 6.2191 -0.1425 C 0 0 0 0 0 0 1.9245 5.3295 -0.0368 C 0 0 0 0 0 0 2.0952 3.9535 -0.2919 C 0 0 0 0 0 0 3.3766 3.4803 -0.6664 C 0 0 0 0 0 0 4.4655 4.3689 -0.7745 C 0 0 0 0 0 0 3.5541 2.0082 -0.9633 C 0 0 0 0 0 0 2.5004 1.1554 -0.2397 C 0 0 0 0 0 0 1.1311 1.8264 -0.1654 C 0 0 0 0 0 0 0.9779 3.1122 -0.1767 N 0 0 0 0 0 0 0.0902 0.9186 -0.0557 N 0 0 0 0 0 0 -1.2983 1.3508 0.0160 C 0 0 0 0 0 0 -2.2889 0.1892 0.1761 C 0 0 0 0 0 0 -3.7401 0.7073 0.2527 C 0 0 0 0 0 0 -4.9368 -1.2994 -0.6157 C 0 0 0 0 0 0 -5.9775 -2.3786 -0.2735 C 0 0 0 0 0 0 -7.2236 -1.7409 0.1440 N 0 0 0 0 0 0 -7.0351 -0.9224 1.3392 C 0 0 0 0 0 0 -6.0244 0.1964 1.0383 C 0 0 0 0 0 0 -8.3244 -1.6028 -0.7025 C 0 0 0 0 0 0 -9.2954 -0.8071 -0.2909 N 0 0 0 0 0 0 -10.3562 -0.6635 -1.1035 C 0 0 0 0 0 0 -10.4117 -1.2939 -2.3494 C 0 0 0 0 0 0 -9.3118 -2.0841 -2.6935 C 0 0 0 0 0 0 -8.2581 -2.2180 -1.8700 N 0 0 0 0 0 0 5.1157 6.4223 -0.5927 H 0 0 0 0 0 0 2.8689 7.2709 0.0577 H 0 0 0 0 0 0 0.9531 5.7086 0.2444 H 0 0 0 0 0 0 5.4413 4.0058 -1.0627 H 0 0 0 0 0 0 4.5600 1.6831 -0.6959 H 0 0 0 0 0 0 3.4532 1.8812 -2.0417 H 0 0 0 0 0 0 2.8347 0.9982 0.7866 H 0 0 0 0 0 0 2.4378 0.1714 -0.7046 H 0 0 0 0 0 0 0.2824 -0.0713 -0.0406 H 0 0 0 0 0 0 -1.3974 2.0476 0.8513 H 0 0 0 0 0 0 -1.5270 1.9198 -0.8878 H 0 0 0 0 0 0 -2.1663 -0.4928 -0.6659 H 0 0 0 0 0 0 -2.0433 -0.3693 1.0810 H 0 0 0 0 0 0 -3.7883 1.4499 1.0520 H 0 0 0 0 0 0 -4.0048 1.2359 -0.6657 H 0 0 0 0 0 0 -5.2638 -0.7451 -1.4980 H 0 0 0 0 0 0 -3.9999 -1.7885 -0.8825 H 0 0 0 0 0 0 -5.6199 -3.0169 0.5356 H 0 0 0 0 0 0 -6.1194 -3.0478 -1.1238 H 0 0 0 0 0 0 -6.6779 -1.5581 2.1505 H 0 0 0 0 0 0 -7.9719 -0.4957 1.7017 H 0 0 0 0 0 0 -5.8505 0.7776 1.9457 H 0 0 0 0 0 0 -6.4487 0.8831 0.3025 H 0 0 0 0 0 0 -11.1601 -0.0297 -0.7593 H 0 0 0 0 0 0 -11.2608 -1.1803 -3.0084 H 0 0 0 0 0 0 -9.2684 -2.6032 -3.6397 H 0 0 0 0 0 0 -4.7383 -0.3603 0.5274 N 0 3 0 0 0 0 -4.3802 -0.9197 1.2879 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02005860 > -93.956 > 7.13011e-05 > 1 > ZINC02005860-417 $$$$ ZINC02006351 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.2364 -0.5268 10.7913 C 0 0 0 0 0 0 0.4041 -0.2634 9.4356 C 0 0 0 0 0 0 1.6052 -0.4743 9.2563 O 0 0 0 0 0 0 -0.4981 0.3083 8.3316 C 0 0 2 0 0 0 -1.5024 -0.0934 8.4690 H 0 0 0 0 0 0 -0.0154 -0.0568 6.8937 C 0 0 2 0 0 0 1.0741 -0.0917 6.9248 H 0 0 0 0 0 0 -0.3337 0.9280 5.8363 N 0 0 0 0 0 0 -1.3258 1.8526 5.9326 C 0 0 0 0 0 0 -2.0981 2.2030 4.8013 C 0 0 0 0 0 0 -3.0984 3.1912 4.8928 C 0 0 0 0 0 0 -3.3342 3.8484 6.1151 C 0 0 0 0 0 0 -2.5731 3.5102 7.2494 C 0 0 0 0 0 0 -1.5819 2.5153 7.1576 C 0 0 0 0 0 0 -0.6411 2.0996 8.5791 S 0 0 0 0 0 0 0.6325 0.9484 4.7420 C 0 0 0 0 0 0 1.7322 1.9873 5.0161 C 0 0 0 0 0 0 2.8452 1.9740 3.9553 C 0 0 0 0 0 0 4.6865 3.3028 2.9966 C 0 0 0 0 0 0 4.7684 2.6713 5.3674 C 0 0 0 0 0 0 -0.4644 -1.4647 6.5192 C 0 0 0 0 0 0 -1.7343 -1.6877 5.9418 C 0 0 0 0 0 0 -2.1443 -2.9931 5.6084 C 0 0 0 0 0 0 -1.2886 -4.0840 5.8526 C 0 0 0 0 0 0 -0.0232 -3.8692 6.4310 C 0 0 0 0 0 0 0.3876 -2.5637 6.7633 C 0 0 0 0 0 0 -0.9672 -1.3314 10.7134 H 0 0 0 0 0 0 0.5218 -0.8154 11.5190 H 0 0 0 0 0 0 -0.7395 0.3700 11.1523 H 0 0 0 0 0 0 -1.9517 1.7031 3.8562 H 0 0 0 0 0 0 -3.6913 3.4417 4.0243 H 0 0 0 0 0 0 -4.1031 4.6052 6.1857 H 0 0 0 0 0 0 -2.7548 4.0079 8.1910 H 0 0 0 0 0 0 0.1409 1.1575 3.7921 H 0 0 0 0 0 0 1.0716 -0.0450 4.6286 H 0 0 0 0 0 0 2.1488 1.7888 6.0037 H 0 0 0 0 0 0 1.2780 2.9782 5.0695 H 0 0 0 0 0 0 2.3841 2.1623 2.9836 H 0 0 0 0 0 0 3.2993 0.9829 3.8911 H 0 0 0 0 0 0 4.0438 3.6362 2.1798 H 0 0 0 0 0 0 5.2392 2.4256 2.6549 H 0 0 0 0 0 0 5.4061 4.1010 3.1870 H 0 0 0 0 0 0 5.5166 3.4505 5.5224 H 0 0 0 0 0 0 4.2037 2.5903 6.2966 H 0 0 0 0 0 0 5.2962 1.7288 5.2110 H 0 0 0 0 0 0 -2.3997 -0.8575 5.7536 H 0 0 0 0 0 0 -3.1172 -3.1589 5.1679 H 0 0 0 0 0 0 -1.6050 -5.0863 5.6002 H 0 0 0 0 0 0 0.6300 -4.7084 6.6242 H 0 0 0 0 0 0 1.3579 -2.4132 7.2158 H 0 0 0 0 0 0 3.8931 2.9991 4.2125 N 0 3 0 0 0 0 3.4070 3.8545 4.4501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 51 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 51 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02006351 > 4_S_15_2_6_5 > 6_R_8_4_21_7 > 62.2038 > 9.94447e-05 > 1 > 4_S_15_2_6_5 > 6_R_8_4_21_7 > 4_S_15_2_6_5 > 6_R_8_4_21_7 > ZINC02006351-418 $$$$ ZINC02007101 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.4335 0.2854 2.2146 C 0 0 0 0 0 0 -3.5502 -0.5193 1.2530 C 0 0 0 0 0 0 -2.0641 -0.1111 1.3417 C 0 0 0 0 0 0 -1.3184 -2.1798 0.1513 C 0 0 0 0 0 0 -0.7896 -2.9747 1.3746 C 0 0 0 0 0 0 -1.0324 -4.4070 1.2440 N 0 0 0 0 0 0 -2.2513 -4.9592 1.2977 C 0 0 0 0 0 0 -3.2668 -4.2755 1.4092 O 0 0 0 0 0 0 -2.2982 -6.4578 1.2822 C 0 0 0 0 0 0 -1.3573 -7.2131 0.5416 C 0 0 0 0 0 0 -1.4271 -8.6204 0.5294 C 0 0 0 0 0 0 -2.4403 -9.2828 1.2478 C 0 0 0 0 0 0 -3.3894 -8.5384 1.9731 C 0 0 0 0 0 0 -3.3210 -7.1315 1.9855 C 0 0 0 0 0 0 0.2347 -0.1847 0.3409 C 0 0 1 0 0 0 0.6189 -0.3946 1.3414 H 0 0 0 0 0 0 1.1983 -0.8656 -0.6620 C 0 0 0 0 0 0 2.6512 -0.4134 -0.4684 C 0 0 0 0 0 0 2.8187 1.0865 -0.2962 C 0 0 0 0 0 0 1.7068 1.9142 -0.0080 C 0 0 0 0 0 0 1.8938 3.3030 0.1477 C 0 0 0 0 0 0 3.1772 3.8623 0.0287 C 0 0 0 0 0 0 4.2834 3.0391 -0.2454 C 0 0 0 0 0 0 4.1156 1.6424 -0.4086 C 0 0 0 0 0 0 5.1544 0.7735 -0.6688 O 0 0 0 0 0 0 6.4646 1.3074 -0.8047 C 0 0 0 0 0 0 0.3026 1.3500 0.1255 C 0 0 0 0 0 0 -4.4048 1.3535 1.9948 H 0 0 0 0 0 0 -5.4747 -0.0330 2.1418 H 0 0 0 0 0 0 -4.1256 0.1477 3.2521 H 0 0 0 0 0 0 -3.9256 -0.3819 0.2377 H 0 0 0 0 0 0 -3.6811 -1.5744 1.4983 H 0 0 0 0 0 0 -1.6739 -0.3519 2.3321 H 0 0 0 0 0 0 -2.0489 0.9749 1.2704 H 0 0 0 0 0 0 -2.3626 -2.4187 -0.0427 H 0 0 0 0 0 0 -0.8342 -2.5302 -0.7594 H 0 0 0 0 0 0 0.2824 -2.8276 1.5067 H 0 0 0 0 0 0 -1.2645 -2.6383 2.2981 H 0 0 0 0 0 0 -0.2504 -5.0473 1.2371 H 0 0 0 0 0 0 -0.5827 -6.7287 -0.0338 H 0 0 0 0 0 0 -0.7082 -9.1964 -0.0362 H 0 0 0 0 0 0 -2.4955 -10.3624 1.2365 H 0 0 0 0 0 0 -4.1730 -9.0470 2.5170 H 0 0 0 0 0 0 -4.0591 -6.5680 2.5399 H 0 0 0 0 0 0 1.2115 -1.9509 -0.5790 H 0 0 0 0 0 0 0.8894 -0.6298 -1.6819 H 0 0 0 0 0 0 3.0785 -0.8909 0.4147 H 0 0 0 0 0 0 3.2502 -0.7499 -1.3166 H 0 0 0 0 0 0 1.0571 3.9543 0.3585 H 0 0 0 0 0 0 3.3175 4.9274 0.1491 H 0 0 0 0 0 0 5.2529 3.5075 -0.3246 H 0 0 0 0 0 0 7.1630 0.4980 -1.0168 H 0 0 0 0 0 0 6.5232 2.0167 -1.6315 H 0 0 0 0 0 0 6.7950 1.7939 0.1140 H 0 0 0 0 0 0 -0.2434 1.6348 -0.7753 H 0 0 0 0 0 0 -0.1547 1.8829 0.9587 H 0 0 0 0 0 0 -1.1817 -0.6951 0.2791 N 0 3 2 0 0 0 -1.5516 -0.3391 -0.5922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 57 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 57 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 17 1 0 0 0 15 57 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02007101 > 15_S_57_27_17_16 > 57_R_15_4_3_58 > 38.2431 > 0.000107682 > 1 > 15_S_57_27_17_16 > 57_R_15_4_3_58 > 15_S_57_27_17_16 > 57_R_15_4_3_58 > ZINC02007101-419 $$$$ ZINC02007275 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -9.9391 -1.7021 5.0099 C 0 0 0 0 0 0 -9.0022 -2.3518 4.1019 N 0 0 0 0 0 0 -8.3969 -3.5853 4.3560 C 0 0 0 0 0 0 -8.5293 -4.4824 5.4366 C 0 0 0 0 0 0 -7.9133 -5.7568 5.3566 C 0 0 0 0 0 0 -7.2041 -6.1568 4.1949 C 0 0 0 0 0 0 -7.0661 -5.2651 3.1098 C 0 0 0 0 0 0 -7.6305 -3.9941 3.2775 C 0 0 0 0 0 0 -7.6244 -2.9089 2.2267 C 0 0 2 0 0 0 -8.6697 -1.9507 2.8605 C 0 0 0 0 0 0 -9.0976 -0.9484 2.2850 O 0 0 0 0 0 0 -8.0678 -3.5740 0.9117 C 0 0 0 0 0 0 -7.1814 -4.7928 0.5454 C 0 0 0 0 0 0 -6.4675 -5.5101 1.7292 C 0 0 0 0 0 0 -6.2372 -2.2048 2.1319 C 0 0 0 0 0 0 -6.1049 -1.1212 1.0397 C 0 0 0 0 0 0 -4.7871 -0.3382 1.1341 C 0 0 0 0 0 0 -4.7051 0.7801 0.0765 C 0 0 0 0 0 0 -3.6434 2.9367 -0.5015 C 0 0 0 0 0 0 -2.5915 3.9431 -0.0160 C 0 0 0 0 0 0 -1.2045 3.3323 0.0555 C 0 0 0 0 0 0 -0.0788 4.1763 0.1486 C 0 0 0 0 0 0 1.2119 3.6247 0.2484 C 0 0 0 0 0 0 1.3823 2.2282 0.2589 C 0 0 0 0 0 0 0.2621 1.3807 0.1675 C 0 0 0 0 0 0 -1.0357 1.9254 0.0654 C 0 0 0 0 0 0 -2.2289 0.9871 -0.0547 C 0 0 0 0 0 0 -9.5315 -1.6699 6.0202 H 0 0 0 0 0 0 -10.1548 -0.6781 4.7013 H 0 0 0 0 0 0 -10.8792 -2.2535 5.0345 H 0 0 0 0 0 0 -9.1200 -4.2203 6.3025 H 0 0 0 0 0 0 -8.0232 -6.4519 6.1767 H 0 0 0 0 0 0 -6.7929 -7.1544 4.1338 H 0 0 0 0 0 0 -9.0940 -3.9256 1.0371 H 0 0 0 0 0 0 -8.1110 -2.8603 0.0895 H 0 0 0 0 0 0 -6.4304 -4.5012 -0.1892 H 0 0 0 0 0 0 -7.8165 -5.5161 0.0318 H 0 0 0 0 0 0 -5.4214 -5.2072 1.7698 H 0 0 0 0 0 0 -6.4481 -6.5848 1.5427 H 0 0 0 0 0 0 -5.4530 -2.9449 1.9841 H 0 0 0 0 0 0 -6.0186 -1.7556 3.1025 H 0 0 0 0 0 0 -6.9356 -0.4192 1.1099 H 0 0 0 0 0 0 -6.1828 -1.5853 0.0557 H 0 0 0 0 0 0 -3.9592 -1.0400 1.0265 H 0 0 0 0 0 0 -4.7058 0.0920 2.1339 H 0 0 0 0 0 0 -5.6094 1.3862 0.1608 H 0 0 0 0 0 0 -4.7159 0.3567 -0.9300 H 0 0 0 0 0 0 -4.6348 3.3756 -0.3758 H 0 0 0 0 0 0 -3.5176 2.7456 -1.5693 H 0 0 0 0 0 0 -2.8504 4.3179 0.9758 H 0 0 0 0 0 0 -2.5737 4.8107 -0.6785 H 0 0 0 0 0 0 -0.1931 5.2519 0.1487 H 0 0 0 0 0 0 2.0742 4.2737 0.3188 H 0 0 0 0 0 0 2.3765 1.8091 0.3348 H 0 0 0 0 0 0 0.4158 0.3103 0.1704 H 0 0 0 0 0 0 -2.0725 0.1488 0.6250 H 0 0 0 0 0 0 -2.2443 0.5808 -1.0678 H 0 0 0 0 0 0 -3.5196 1.6610 0.2490 N 0 3 2 0 0 0 -3.4779 1.9202 1.2251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC02007275 > 9_S_10_8_15_12 > 58_R_27_19_18_59 > 87.219 > 7.39076e-05 > 1 > 9_S_10_8_15_12 > 58_R_27_19_18_59 > 9_S_10_8_15_12 > 58_R_27_19_18_59 > ZINC02007275-420 $$$$ ZINC02007747 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 14.4750 9.3415 -5.4511 C 0 0 0 0 0 0 14.1337 8.4886 -4.3682 O 0 0 0 0 0 0 12.8181 8.1101 -4.2255 C 0 0 0 0 0 0 11.7728 8.5170 -5.0894 C 0 0 0 0 0 0 10.4541 8.0789 -4.8645 C 0 0 0 0 0 0 10.1791 7.2327 -3.7756 C 0 0 0 0 0 0 11.2096 6.8055 -2.8881 C 0 0 0 0 0 0 12.5193 7.2635 -3.1417 C 0 0 0 0 0 0 10.8026 5.9703 -1.8483 N 0 0 0 0 0 0 9.4925 5.7477 -1.9376 C 0 0 0 0 0 0 8.6390 6.5460 -3.2672 S 0 0 0 0 0 0 8.8442 4.9521 -1.0060 N 0 0 0 0 0 0 7.5599 4.6365 -0.7780 C 0 0 0 0 0 0 6.7319 4.1602 -1.8135 C 0 0 0 0 0 0 5.3926 3.8189 -1.5493 C 0 0 0 0 0 0 4.8600 3.9388 -0.2500 C 0 0 0 0 0 0 5.6983 4.4139 0.7902 C 0 0 0 0 0 0 7.0387 4.7547 0.5245 C 0 0 0 0 0 0 3.5415 3.5752 -0.0830 O 0 0 0 0 0 0 2.9833 3.6490 1.2207 C 0 0 0 0 0 0 1.5397 3.1406 1.0970 C 0 0 0 0 0 0 0.1274 1.4351 -0.0653 C 0 0 0 0 0 0 -0.0557 -0.0434 0.3028 C 0 0 0 0 0 0 1.3569 -0.5481 0.5826 C 0 0 0 0 0 0 2.0560 0.6858 1.1459 C 0 0 0 0 0 0 13.9555 10.2983 -5.3836 H 0 0 0 0 0 0 15.5454 9.5454 -5.4247 H 0 0 0 0 0 0 14.2520 8.8747 -6.4114 H 0 0 0 0 0 0 11.9591 9.1665 -5.9325 H 0 0 0 0 0 0 9.6557 8.3892 -5.5221 H 0 0 0 0 0 0 13.3144 6.9528 -2.4828 H 0 0 0 0 0 0 9.4684 4.7555 -0.2374 H 0 0 0 0 0 0 7.1215 4.0494 -2.8154 H 0 0 0 0 0 0 4.7752 3.4617 -2.3600 H 0 0 0 0 0 0 5.3510 4.5349 1.8044 H 0 0 0 0 0 0 7.6629 5.1188 1.3284 H 0 0 0 0 0 0 2.9917 4.6756 1.5914 H 0 0 0 0 0 0 3.5488 3.0298 1.9193 H 0 0 0 0 0 0 0.9713 3.8705 0.5174 H 0 0 0 0 0 0 1.0644 3.0820 2.0777 H 0 0 0 0 0 0 0.0689 1.5765 -1.1460 H 0 0 0 0 0 0 -0.6623 2.0405 0.3845 H 0 0 0 0 0 0 -0.6608 -0.1262 1.2077 H 0 0 0 0 0 0 -0.5603 -0.6145 -0.4786 H 0 0 0 0 0 0 1.3756 -1.3974 1.2680 H 0 0 0 0 0 0 1.8343 -0.8627 -0.3474 H 0 0 0 0 0 0 1.8261 0.7761 2.2097 H 0 0 0 0 0 0 3.1411 0.6302 1.0408 H 0 0 0 0 0 0 1.4813 1.8297 0.4003 N 0 3 0 0 0 0 2.0468 1.9375 -0.4348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02007747 > 32.5076 > 9.23935e-05 > 1 > ZINC02007747-421 $$$$ ZINC02007749 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.9608 -0.1135 -3.2073 C 0 0 0 0 0 0 1.8564 0.6621 -3.6291 C 0 0 0 0 0 0 0.5734 0.4158 -3.0970 C 0 0 0 0 0 0 0.4339 -0.6106 -2.1483 C 0 0 0 0 0 0 1.5210 -1.4041 -1.7068 C 0 0 0 0 0 0 2.7963 -1.1421 -2.2511 C 0 0 0 0 0 0 1.0757 -2.3265 -0.7782 N 0 0 0 0 0 0 -0.2246 -2.0461 -0.7064 C 0 0 0 0 0 0 -0.7053 -1.0364 -1.4909 O 0 0 0 0 0 0 -1.1545 -2.6949 0.0890 N 0 0 0 0 0 0 -2.4931 -2.6640 0.2024 C 0 0 0 0 0 0 -3.2087 -1.4495 0.1636 C 0 0 0 0 0 0 -4.6099 -1.4398 0.2982 C 0 0 0 0 0 0 -5.3201 -2.6526 0.4824 C 0 0 0 0 0 0 -4.5968 -3.8612 0.5276 C 0 0 0 0 0 0 -3.1957 -3.8697 0.3925 C 0 0 0 0 0 0 -6.6877 -2.7392 0.6277 O 0 0 0 0 0 0 -7.4459 -1.5394 0.5741 C 0 0 0 0 0 0 -8.9121 -1.9487 0.7751 C 0 0 0 0 0 0 -8.8591 -2.1261 3.2771 C 0 0 0 0 0 0 -9.6573 -2.9400 4.2915 C 0 0 0 0 0 0 -10.8851 -3.3708 3.4946 C 0 0 0 0 0 0 -10.3788 -3.5195 2.0536 C 0 0 0 0 0 0 3.9417 0.0819 -3.6207 H 0 0 0 0 0 0 1.9985 1.4457 -4.3625 H 0 0 0 0 0 0 -0.2824 0.9958 -3.4065 H 0 0 0 0 0 0 3.6395 -1.7346 -1.9292 H 0 0 0 0 0 0 -0.7155 -3.4924 0.5232 H 0 0 0 0 0 0 -2.6852 -0.5131 0.0323 H 0 0 0 0 0 0 -5.1009 -0.4803 0.2533 H 0 0 0 0 0 0 -5.1148 -4.7992 0.6623 H 0 0 0 0 0 0 -2.6679 -4.8123 0.4263 H 0 0 0 0 0 0 -7.1305 -0.8476 1.3571 H 0 0 0 0 0 0 -7.3224 -1.0421 -0.3898 H 0 0 0 0 0 0 -9.5554 -1.0689 0.8305 H 0 0 0 0 0 0 -9.2303 -2.5136 -0.1031 H 0 0 0 0 0 0 -7.8002 -2.0674 3.5356 H 0 0 0 0 0 0 -9.2529 -1.1081 3.2420 H 0 0 0 0 0 0 -9.9117 -2.3709 5.1875 H 0 0 0 0 0 0 -9.0877 -3.8165 4.6066 H 0 0 0 0 0 0 -11.6449 -2.5881 3.5398 H 0 0 0 0 0 0 -11.3384 -4.2858 3.8803 H 0 0 0 0 0 0 -11.1143 -3.1262 1.3487 H 0 0 0 0 0 0 -10.2198 -4.5701 1.8042 H 0 0 0 0 0 0 -9.0796 -2.8039 1.9783 N 0 3 0 0 0 0 -8.3660 -3.5211 1.9068 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02007749 > 40.1684 > 0.000101799 > 1 > ZINC02007749-422 $$$$ ZINC02007767 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.2216 -0.5425 0.0520 C 0 0 0 0 0 0 -6.0145 -2.2345 -1.2529 C 0 0 0 0 0 0 -4.7917 -0.3049 -0.2751 C 0 0 0 0 0 0 -3.4195 -0.9693 -0.0468 C 0 0 0 0 0 0 -2.2866 0.0651 -0.0708 C 0 0 0 0 0 0 -0.9802 -0.5338 0.1624 N 0 0 0 0 0 0 0.2190 0.1406 0.2221 C 0 0 0 0 0 0 1.4411 -0.6020 0.2884 C 0 0 0 0 0 0 2.6135 0.1226 0.3331 C 0 0 0 0 0 0 2.5664 1.5350 0.3049 C 0 0 0 0 0 0 3.4875 2.4930 0.3192 N 0 0 0 0 0 0 2.8123 3.6986 0.2643 N 0 0 0 0 0 0 1.4925 3.4705 0.2322 C 0 0 0 0 0 0 1.2886 2.1151 0.2465 N 0 0 0 0 0 0 0.0907 1.4626 0.2019 N 0 0 0 0 0 0 0.4838 4.5305 0.1749 C 0 0 0 0 0 0 -0.7402 4.4205 0.8735 C 0 0 0 0 0 0 -1.6949 5.4546 0.8072 C 0 0 0 0 0 0 -1.4341 6.6067 0.0410 C 0 0 0 0 0 0 -0.2165 6.7255 -0.6554 C 0 0 0 0 0 0 0.7385 5.6924 -0.5867 C 0 0 0 0 0 0 1.3464 -2.1257 0.3165 C 0 0 0 0 0 0 2.6216 -2.9894 0.2989 C 0 0 0 0 0 0 1.8655 -4.0200 -0.5411 C 0 0 0 0 0 0 0.9145 -2.8924 -0.9467 C 0 0 0 0 0 0 -7.4718 0.0720 -0.8149 H 0 0 0 0 0 0 -8.0382 -1.2491 0.2104 H 0 0 0 0 0 0 -7.1849 0.1088 0.9271 H 0 0 0 0 0 0 -5.1193 -2.8541 -1.3111 H 0 0 0 0 0 0 -6.8586 -2.9118 -1.1116 H 0 0 0 0 0 0 -6.1439 -1.7366 -2.2157 H 0 0 0 0 0 0 -4.9046 0.4912 0.4640 H 0 0 0 0 0 0 -4.8198 0.1829 -1.2518 H 0 0 0 0 0 0 -3.2224 -1.7198 -0.8128 H 0 0 0 0 0 0 -3.4106 -1.4844 0.9153 H 0 0 0 0 0 0 -2.4583 0.8280 0.6914 H 0 0 0 0 0 0 -2.2631 0.5841 -1.0313 H 0 0 0 0 0 0 -0.8869 -1.5364 0.1039 H 0 0 0 0 0 0 3.5854 -0.3523 0.3887 H 0 0 0 0 0 0 -0.9465 3.5485 1.4761 H 0 0 0 0 0 0 -2.6235 5.3704 1.3523 H 0 0 0 0 0 0 -2.1616 7.4045 -0.0060 H 0 0 0 0 0 0 -0.0092 7.6123 -1.2373 H 0 0 0 0 0 0 1.6749 5.7950 -1.1176 H 0 0 0 0 0 0 0.7355 -2.4258 1.1711 H 0 0 0 0 0 0 3.4489 -2.5471 -0.2585 H 0 0 0 0 0 0 2.9473 -3.3479 1.2765 H 0 0 0 0 0 0 1.3846 -4.7899 0.0649 H 0 0 0 0 0 0 2.4418 -4.4521 -1.3606 H 0 0 0 0 0 0 -0.1360 -3.1808 -0.9824 H 0 0 0 0 0 0 1.2250 -2.3970 -1.8691 H 0 0 0 0 0 0 -5.9327 -1.2510 -0.1434 N 0 3 0 0 0 0 -5.7758 -1.7777 0.7065 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 52 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 52 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02007767 > 48.8671 > 4.72979e-05 > 1 > ZINC02007767-423 $$$$ ZINC02008149 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.0904 0.9135 1.8782 C 0 0 0 0 0 0 -1.6380 -0.5237 1.5554 C 0 0 0 0 0 0 -1.3792 -0.8562 0.0503 C 0 0 1 0 0 0 -0.1237 -0.1259 -0.3869 C 0 0 0 0 0 0 0.0458 1.2537 -0.6214 C 0 0 0 0 0 0 1.3138 1.7180 -1.0333 C 0 0 0 0 0 0 2.3839 0.8107 -1.2123 C 0 0 0 0 0 0 2.1966 -0.5708 -0.9889 C 0 0 0 0 0 0 0.9292 -1.0139 -0.5734 C 0 0 0 0 0 0 0.5584 -2.2809 -0.3649 N 0 0 0 0 0 0 -0.8913 -2.3355 -0.1744 C 0 0 1 0 0 0 -1.2896 -2.6758 -1.1326 H 0 0 0 0 0 0 -1.2687 -3.3700 0.9063 C 0 0 0 0 0 0 -0.8611 -4.8077 0.5418 C 0 0 0 0 0 0 -1.2587 -5.8170 1.6332 C 0 0 0 0 0 0 -1.3904 -7.8722 0.2346 C 0 0 0 0 0 0 -0.8094 -9.2834 0.0255 C 0 0 0 0 0 0 -0.9307 -10.0162 1.2362 O 0 0 0 0 0 0 -0.1999 -9.4387 2.3085 C 0 0 0 0 0 0 -0.7657 -8.0351 2.5934 C 0 0 0 0 0 0 -2.6017 -0.5921 -0.8529 C 0 0 0 0 0 0 -2.4344 -0.1854 -2.2001 C 0 0 0 0 0 0 -3.5470 0.0271 -3.0363 C 0 0 0 0 0 0 -4.8481 -0.1761 -2.5437 C 0 0 0 0 0 0 -5.0327 -0.5997 -1.2157 C 0 0 0 0 0 0 -3.9191 -0.8130 -0.3804 C 0 0 0 0 0 0 -2.3839 0.9961 2.9247 H 0 0 0 0 0 0 -1.2885 1.6333 1.7213 H 0 0 0 0 0 0 -2.9435 1.2237 1.2749 H 0 0 0 0 0 0 -2.3928 -1.1914 1.9653 H 0 0 0 0 0 0 -0.7318 -0.7311 2.1263 H 0 0 0 0 0 0 -0.7793 1.9404 -0.5012 H 0 0 0 0 0 0 1.4656 2.7725 -1.2169 H 0 0 0 0 0 0 3.3493 1.1774 -1.5296 H 0 0 0 0 0 0 3.0130 -1.2619 -1.1366 H 0 0 0 0 0 0 0.9674 -2.9230 -1.0264 H 0 0 0 0 0 0 -0.8094 -3.0950 1.8568 H 0 0 0 0 0 0 -2.3487 -3.3375 1.0584 H 0 0 0 0 0 0 -1.3226 -5.0657 -0.4115 H 0 0 0 0 0 0 0.2182 -4.8430 0.3888 H 0 0 0 0 0 0 -0.8611 -5.4590 2.5852 H 0 0 0 0 0 0 -2.3440 -5.8485 1.7490 H 0 0 0 0 0 0 -2.4639 -7.9457 0.4203 H 0 0 0 0 0 0 -1.2695 -7.3015 -0.6865 H 0 0 0 0 0 0 0.2347 -9.2404 -0.2897 H 0 0 0 0 0 0 -1.3571 -9.8046 -0.7608 H 0 0 0 0 0 0 0.8637 -9.3979 2.0666 H 0 0 0 0 0 0 -0.3016 -10.0734 3.1898 H 0 0 0 0 0 0 -0.1928 -7.5696 3.3975 H 0 0 0 0 0 0 -1.7941 -8.1234 2.9502 H 0 0 0 0 0 0 -1.4476 -0.0311 -2.6124 H 0 0 0 0 0 0 -3.4009 0.3481 -4.0579 H 0 0 0 0 0 0 -5.7023 -0.0081 -3.1842 H 0 0 0 0 0 0 -6.0323 -0.7581 -0.8368 H 0 0 0 0 0 0 -4.1007 -1.1415 0.6305 H 0 0 0 0 0 0 -0.7287 -7.1825 1.3758 N 0 3 0 0 0 0 0.2474 -7.0673 1.1356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 56 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02008149 > 3_R_11_4_21_2 > 11_S_10_3_13_12 > 73.9571 > 8.83186e-05 > 1 > 3_R_11_4_21_2 > 11_S_10_3_13_12 > 3_R_11_4_21_2 > 11_S_10_3_13_12 > ZINC02008149-424 $$$$ ZINC02009236 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -10.5918 -6.6279 1.1804 C 0 0 0 0 0 0 -9.1981 -7.0180 1.0036 N 0 0 0 0 0 0 -8.0930 -6.2162 1.2607 C 0 0 0 0 0 0 -7.9993 -4.8965 1.7301 C 0 0 0 0 0 0 -6.7011 -4.3572 1.8854 C 0 0 0 0 0 0 -5.5485 -5.1305 1.5751 C 0 0 0 0 0 0 -5.6859 -6.4617 1.1055 C 0 0 0 0 0 0 -6.9849 -6.9763 0.9584 C 0 0 0 0 0 0 -7.3815 -8.2067 0.5270 O 0 0 0 0 0 0 -8.7526 -8.2606 0.5445 C 0 0 0 0 0 0 -9.4257 -9.2301 0.2079 O 0 0 0 0 0 0 -4.1667 -4.5295 1.7428 C 0 0 0 0 0 0 -3.7051 -3.8072 0.4616 C 0 0 0 0 0 0 -1.7295 -2.9998 -0.7794 C 0 0 0 0 0 0 -0.2690 -2.5311 -0.6594 C 0 0 0 0 0 0 -0.1683 -1.3945 0.2484 N 0 0 0 0 0 0 -0.7690 -1.5863 1.5652 C 0 0 0 0 0 0 -2.2268 -2.0620 1.4450 C 0 0 0 0 0 0 0.3558 -0.2103 -0.1520 C 0 0 0 0 0 0 1.6434 -0.2021 -0.7316 C 0 0 0 0 0 0 2.2319 1.0018 -1.1567 C 0 0 0 0 0 0 1.5321 2.2108 -1.0098 C 0 0 0 0 0 0 0.2436 2.2148 -0.4444 C 0 0 0 0 0 0 -0.3651 1.0081 -0.0124 C 0 0 0 0 0 0 -1.6443 0.9568 0.5116 O 0 0 0 0 0 0 -2.3492 2.1782 0.6920 C 0 0 0 0 0 0 -11.2722 -7.4424 0.9249 H 0 0 0 0 0 0 -10.7799 -6.3484 2.2172 H 0 0 0 0 0 0 -10.8330 -5.7775 0.5425 H 0 0 0 0 0 0 -8.8841 -4.3215 1.9646 H 0 0 0 0 0 0 -6.6031 -3.3445 2.2507 H 0 0 0 0 0 0 -4.8321 -7.0793 0.8666 H 0 0 0 0 0 0 -3.4690 -5.3255 2.0091 H 0 0 0 0 0 0 -4.1983 -3.8513 2.5960 H 0 0 0 0 0 0 -4.4056 -3.0119 0.1984 H 0 0 0 0 0 0 -3.7445 -4.5276 -0.3579 H 0 0 0 0 0 0 -2.3142 -2.2392 -1.3013 H 0 0 0 0 0 0 -1.7657 -3.9012 -1.3934 H 0 0 0 0 0 0 0.1089 -2.2657 -1.6493 H 0 0 0 0 0 0 0.3695 -3.3369 -0.2930 H 0 0 0 0 0 0 -0.1741 -2.3196 2.1123 H 0 0 0 0 0 0 -0.7168 -0.6686 2.1547 H 0 0 0 0 0 0 -2.8468 -1.2578 1.0449 H 0 0 0 0 0 0 -2.6052 -2.2790 2.4436 H 0 0 0 0 0 0 2.2022 -1.1200 -0.8388 H 0 0 0 0 0 0 3.2220 0.9989 -1.5904 H 0 0 0 0 0 0 1.9831 3.1384 -1.3346 H 0 0 0 0 0 0 -0.2579 3.1667 -0.3624 H 0 0 0 0 0 0 -1.8162 2.8530 1.3635 H 0 0 0 0 0 0 -2.5280 2.6810 -0.2596 H 0 0 0 0 0 0 -3.3210 1.9713 1.1400 H 0 0 0 0 0 0 -2.3279 -3.2548 0.5594 N 0 3 0 0 0 0 -1.7398 -3.9614 0.9764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02009236 > 79.1431 > 7.06566e-05 > 1 > ZINC02009236-425 $$$$ ZINC02009585 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.2324 12.4091 -2.4196 C 0 0 0 0 0 0 -1.0589 11.4026 -3.3872 C 0 0 0 0 0 0 -1.8765 10.2562 -3.3641 C 0 0 0 0 0 0 -2.8725 10.0994 -2.3789 C 0 0 0 0 0 0 -3.0444 11.1210 -1.4110 C 0 0 0 0 0 0 -2.2262 12.2677 -1.4334 C 0 0 0 0 0 0 -3.6206 8.9441 -2.4301 O 0 0 0 0 0 0 -4.5923 8.7238 -1.4159 C 0 0 0 0 0 0 -5.1717 7.3234 -1.6336 C 0 0 0 0 0 0 -4.0929 6.4062 -1.5329 O 0 0 0 0 0 0 -4.4506 5.0522 -1.7190 C 0 0 0 0 0 0 -3.1566 4.2877 -2.0504 C 0 0 0 0 0 0 -1.2775 5.8990 -1.6056 C 0 0 0 0 0 0 0.2201 5.5410 -1.5853 C 0 0 0 0 0 0 0.2713 4.3670 -0.6154 C 0 0 1 0 0 0 0.1969 4.7515 0.4046 H 0 0 0 0 0 0 -1.0108 3.6284 -0.9563 C 0 0 1 0 0 0 -0.8606 3.1023 -1.9030 H 0 0 0 0 0 0 -1.3333 2.6035 0.1313 C 0 0 0 0 0 0 -0.1333 1.7021 0.4060 C 0 0 0 0 0 0 1.1843 2.0883 0.0261 C 0 0 0 0 0 0 2.2660 1.2267 0.3015 C 0 0 0 0 0 0 2.0508 -0.0020 0.9523 C 0 0 0 0 0 0 0.7516 -0.3802 1.3359 C 0 0 0 0 0 0 -0.3377 0.4698 1.0654 C 0 0 0 0 0 0 -1.5958 0.1033 1.4455 O 0 0 0 0 0 0 1.4711 3.4133 -0.6796 C 0 0 0 0 0 0 -0.6093 13.2925 -2.4383 H 0 0 0 0 0 0 -0.3027 11.5139 -4.1511 H 0 0 0 0 0 0 -1.7422 9.4930 -4.1162 H 0 0 0 0 0 0 -3.7997 11.0574 -0.6430 H 0 0 0 0 0 0 -2.3646 13.0450 -0.6953 H 0 0 0 0 0 0 -5.3836 9.4725 -1.4791 H 0 0 0 0 0 0 -4.1409 8.7834 -0.4242 H 0 0 0 0 0 0 -5.6422 7.2601 -2.6163 H 0 0 0 0 0 0 -5.9319 7.1042 -0.8822 H 0 0 0 0 0 0 -5.1691 4.9312 -2.5322 H 0 0 0 0 0 0 -4.9150 4.6722 -0.8077 H 0 0 0 0 0 0 -2.8810 4.4406 -3.0953 H 0 0 0 0 0 0 -3.3617 3.2206 -1.9493 H 0 0 0 0 0 0 -1.5788 6.2584 -2.5915 H 0 0 0 0 0 0 -1.4832 6.7078 -0.9018 H 0 0 0 0 0 0 0.8505 6.3767 -1.2767 H 0 0 0 0 0 0 0.5445 5.2291 -2.5799 H 0 0 0 0 0 0 -2.1853 1.9937 -0.1719 H 0 0 0 0 0 0 -1.6056 3.0897 1.0687 H 0 0 0 0 0 0 3.2717 1.5034 0.0165 H 0 0 0 0 0 0 2.8859 -0.6558 1.1610 H 0 0 0 0 0 0 0.6064 -1.3256 1.8385 H 0 0 0 0 0 0 -1.6187 -0.7281 1.8981 H 0 0 0 0 0 0 2.3511 3.8837 -0.2375 H 0 0 0 0 0 0 1.7246 3.1881 -1.7167 H 0 0 0 0 0 0 -2.0259 4.6833 -1.1644 N 0 3 2 0 0 0 -2.4136 4.9120 -0.2591 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 53 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02009585 > 15_S_17_14_27_16 > 17_R_53_15_19_18 > 53_S_17_12_13_54 > 47.8511 > 6.75232e-05 > 1 > 15_S_17_14_27_16 > 17_R_53_15_19_18 > 53_S_17_12_13_54 > 15_S_17_14_27_16 > 17_R_53_15_19_18 > 53_S_17_12_13_54 > ZINC02009585-426 $$$$ ZINC02012811 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.9658 2.1098 1.0837 C 0 0 0 0 0 0 -0.7653 2.4343 0.3882 O 0 0 0 0 0 0 0.2087 1.4613 0.2671 C 0 0 0 0 0 0 0.1082 0.1668 0.8463 C 0 0 0 0 0 0 1.1710 -0.7471 0.7075 C 0 0 0 0 0 0 2.3225 -0.3653 -0.0018 C 0 0 0 0 0 0 1.3928 1.7851 -0.4501 C 0 0 0 0 0 0 1.5825 2.9879 -1.0502 N 0 0 0 0 0 0 0.5758 3.6328 -1.8942 C 0 0 0 0 0 0 0.2643 5.0688 -1.4221 C 0 0 0 0 0 0 2.5240 5.2121 -0.4404 C 0 0 0 0 0 0 2.8126 3.7645 -0.9031 C 0 0 0 0 0 0 1.2367 7.2863 -0.8297 C 0 0 0 0 0 0 0.5629 8.1476 -1.9125 C 0 0 0 0 0 0 0.3634 9.6067 -1.4767 C 0 0 0 0 0 0 -0.3555 10.3887 -2.5304 C 0 0 0 0 0 0 0.2008 11.2928 -3.4008 C 0 0 0 0 0 0 -0.7915 11.7833 -4.2333 N 0 0 0 0 0 0 -0.6346 12.4823 -4.9473 H 0 0 0 0 0 0 -2.0138 11.2262 -3.9237 C 0 0 0 0 0 0 -1.7634 10.3429 -2.8331 C 0 0 0 0 0 0 -2.8711 9.6401 -2.3015 C 0 0 0 0 0 0 -4.1646 9.8030 -2.8396 C 0 0 0 0 0 0 -4.3789 10.6767 -3.9231 C 0 0 0 0 0 0 -3.2977 11.3932 -4.4682 C 0 0 0 0 0 0 -1.7723 1.8645 2.1292 H 0 0 0 0 0 0 -2.6351 2.9706 1.0712 H 0 0 0 0 0 0 -2.4948 1.2808 0.6105 H 0 0 0 0 0 0 -0.7626 -0.1462 1.4040 H 0 0 0 0 0 0 1.1019 -1.7373 1.1450 H 0 0 0 0 0 0 3.1771 -1.0185 -0.1538 H 0 0 0 0 0 0 0.9506 3.6511 -2.9191 H 0 0 0 0 0 0 -0.3411 3.0421 -1.9351 H 0 0 0 0 0 0 -0.2576 5.0336 -0.4632 H 0 0 0 0 0 0 -0.4274 5.5247 -2.1315 H 0 0 0 0 0 0 2.1779 5.1983 0.5957 H 0 0 0 0 0 0 3.4539 5.7849 -0.4458 H 0 0 0 0 0 0 3.4800 3.2842 -0.1843 H 0 0 0 0 0 0 3.3422 3.7676 -1.8574 H 0 0 0 0 0 0 0.6339 7.2798 0.0810 H 0 0 0 0 0 0 2.1820 7.7648 -0.5642 H 0 0 0 0 0 0 1.1550 8.1370 -2.8295 H 0 0 0 0 0 0 -0.4153 7.7420 -2.1717 H 0 0 0 0 0 0 -0.2064 9.6476 -0.5469 H 0 0 0 0 0 0 1.3260 10.0721 -1.2583 H 0 0 0 0 0 0 1.2226 11.6366 -3.4984 H 0 0 0 0 0 0 -2.7309 8.9842 -1.4587 H 0 0 0 0 0 0 -5.0045 9.2696 -2.4151 H 0 0 0 0 0 0 -5.3737 10.8064 -4.3286 H 0 0 0 0 0 0 -3.4619 12.0723 -5.2922 H 0 0 0 0 0 0 2.3886 0.8734 -0.5422 N 0 3 0 0 0 0 3.2335 1.0957 -1.0731 H 0 0 0 0 0 0 1.5014 5.8925 -1.2862 N 0 3 0 0 0 0 1.9032 5.9888 -2.2107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 51 2 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 53 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC02012811 > 127.408 > 7.71729e-05 > 1 > ZINC02012811-427 $$$$ ZINC02012818 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -5.7581 -1.5005 -2.8611 C 0 0 0 0 0 0 -5.0609 -2.7051 -2.5547 O 0 0 0 0 0 0 -5.5570 -3.5239 -1.5588 C 0 0 0 0 0 0 -6.6781 -3.1796 -0.7545 C 0 0 0 0 0 0 -7.0983 -4.0447 0.2735 C 0 0 0 0 0 0 -6.3990 -5.2421 0.4946 C 0 0 0 0 0 0 -4.8972 -4.7594 -1.2998 C 0 0 0 0 0 0 -3.8279 -5.2055 -2.0121 N 0 0 0 0 0 0 -2.8055 -6.1520 -1.5640 C 0 0 0 0 0 0 -1.7583 -6.1279 -2.7075 C 0 0 1 0 0 0 -1.0697 -6.9756 -2.7068 H 0 0 0 0 0 0 -2.7106 -6.0718 -3.8923 C 0 0 0 0 0 0 -3.3859 -4.8119 -3.3533 C 0 0 2 0 0 0 -4.1850 -4.4361 -3.9950 H 0 0 0 0 0 0 -2.1678 -3.8716 -3.2124 C 0 0 0 0 0 0 -0.2714 -4.3860 -1.6236 C 0 0 0 0 0 0 0.6105 -3.1691 -1.9455 C 0 0 0 0 0 0 1.4630 -2.7135 -0.7523 C 0 0 0 0 0 0 2.2067 -1.4563 -1.0741 C 0 0 0 0 0 0 3.5297 -1.3550 -1.4260 C 0 0 0 0 0 0 3.8293 -0.0242 -1.6657 N 0 0 0 0 0 0 4.7491 0.3093 -1.9229 H 0 0 0 0 0 0 2.7223 0.7733 -1.4686 C 0 0 0 0 0 0 1.6782 -0.1161 -1.0800 C 0 0 0 0 0 0 0.4129 0.4533 -0.7996 C 0 0 0 0 0 0 0.1976 1.8428 -0.9108 C 0 0 0 0 0 0 1.2473 2.6950 -1.3047 C 0 0 0 0 0 0 2.5171 2.1578 -1.5846 C 0 0 0 0 0 0 -5.2618 -0.9969 -3.6913 H 0 0 0 0 0 0 -6.7867 -1.6961 -3.1690 H 0 0 0 0 0 0 -5.7589 -0.8092 -2.0169 H 0 0 0 0 0 0 -7.2265 -2.2598 -0.8976 H 0 0 0 0 0 0 -7.9538 -3.7886 0.8894 H 0 0 0 0 0 0 -6.6685 -5.9597 1.2643 H 0 0 0 0 0 0 -3.2466 -7.1462 -1.4666 H 0 0 0 0 0 0 -2.3923 -5.8786 -0.5923 H 0 0 0 0 0 0 -2.2179 -5.9314 -4.8576 H 0 0 0 0 0 0 -3.3815 -6.9321 -3.9633 H 0 0 0 0 0 0 -2.3485 -3.0685 -2.4944 H 0 0 0 0 0 0 -1.9115 -3.4087 -4.1676 H 0 0 0 0 0 0 0.3706 -5.2157 -1.3199 H 0 0 0 0 0 0 -0.9149 -4.1580 -0.7723 H 0 0 0 0 0 0 -0.0115 -2.3296 -2.2605 H 0 0 0 0 0 0 1.2732 -3.3894 -2.7847 H 0 0 0 0 0 0 2.1634 -3.4998 -0.4656 H 0 0 0 0 0 0 0.8313 -2.5424 0.1207 H 0 0 0 0 0 0 4.2912 -2.1181 -1.5243 H 0 0 0 0 0 0 -0.3955 -0.1807 -0.4775 H 0 0 0 0 0 0 -0.7703 2.2675 -0.6816 H 0 0 0 0 0 0 1.0827 3.7618 -1.3822 H 0 0 0 0 0 0 3.3264 2.8109 -1.8776 H 0 0 0 0 0 0 -5.3373 -5.5445 -0.2874 N 0 3 0 0 0 0 -4.8816 -6.4398 -0.1026 H 0 0 0 0 0 0 -1.0799 -4.8023 -2.7996 N 0 3 1 0 0 0 -0.4316 -4.8657 -3.5764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 52 2 0 0 0 7 8 1 0 0 0 7 52 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 54 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC02012818 > 10_R_54_9_12_11 > 13_R_8_15_12_14 > 54_R_10_15_16_55 > 163.93 > 8.19979e-05 > 1 > 10_R_54_9_12_11 > 13_R_8_15_12_14 > 54_R_10_15_16_55 > 10_R_54_9_12_11 > 13_R_8_15_12_14 > 54_R_10_15_16_55 > ZINC02012818-428 $$$$ ZINC02012822 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.1181 -2.3854 -1.2325 C 0 0 0 0 0 0 1.3210 -1.6888 -0.9323 O 0 0 0 0 0 0 1.2375 -0.3433 -0.6569 C 0 0 0 0 0 0 0.0449 0.4181 -0.7316 C 0 0 0 0 0 0 0.0647 1.7927 -0.4294 C 0 0 0 0 0 0 1.2734 2.4018 -0.0598 C 0 0 0 0 0 0 2.4925 1.6710 0.0189 C 0 0 0 0 0 0 2.4375 0.2905 -0.2806 C 0 0 0 0 0 0 3.5432 2.5793 0.4025 C 0 0 0 0 0 0 2.9519 3.8074 0.5701 C 0 0 0 0 0 0 1.6008 3.6952 0.2858 N 0 0 0 0 0 0 0.9431 4.4622 0.3528 H 0 0 0 0 0 0 4.9893 2.2418 0.5849 C 0 0 0 0 0 0 5.6605 1.9257 -0.7659 C 0 0 0 0 0 0 8.0168 2.5556 -0.2647 C 0 0 0 0 0 0 9.4652 2.0390 -0.1270 C 0 0 0 0 0 0 9.8945 1.2947 -1.3122 N 0 0 0 0 0 0 8.9880 0.2111 -1.6895 C 0 0 0 0 0 0 7.5292 0.7061 -1.8237 C 0 0 0 0 0 0 11.0253 1.5830 -2.0056 C 0 0 0 0 0 0 11.3738 2.9055 -2.3939 C 0 0 0 0 0 0 12.5881 3.0966 -3.1084 C 0 0 0 0 0 0 13.3999 1.9883 -3.4193 C 0 0 0 0 0 0 12.9966 0.7027 -3.0202 C 0 0 0 0 0 0 10.4972 3.9275 -2.0823 O 0 0 0 0 0 0 10.8452 5.2575 -2.4567 C 0 0 0 0 0 0 -0.5984 -2.3180 -0.4124 H 0 0 0 0 0 0 -0.3434 -2.0094 -2.1467 H 0 0 0 0 0 0 0.3409 -3.4410 -1.3875 H 0 0 0 0 0 0 -0.8973 -0.0295 -1.0140 H 0 0 0 0 0 0 -0.8489 2.3669 -0.4811 H 0 0 0 0 0 0 3.3239 -0.3154 -0.2117 H 0 0 0 0 0 0 3.3691 4.7600 0.8726 H 0 0 0 0 0 0 5.4896 3.0696 1.0878 H 0 0 0 0 0 0 5.0693 1.3855 1.2567 H 0 0 0 0 0 0 5.0788 1.1412 -1.2544 H 0 0 0 0 0 0 5.6068 2.7923 -1.4286 H 0 0 0 0 0 0 7.9788 3.3363 -1.0277 H 0 0 0 0 0 0 7.7196 3.0275 0.6728 H 0 0 0 0 0 0 9.5437 1.3773 0.7374 H 0 0 0 0 0 0 10.1429 2.8680 0.0842 H 0 0 0 0 0 0 9.0549 -0.5800 -0.9405 H 0 0 0 0 0 0 9.3035 -0.2353 -2.6350 H 0 0 0 0 0 0 6.8736 -0.1494 -2.0012 H 0 0 0 0 0 0 7.4431 1.3465 -2.7046 H 0 0 0 0 0 0 12.9146 4.0737 -3.4340 H 0 0 0 0 0 0 14.3284 2.1254 -3.9632 H 0 0 0 0 0 0 13.5734 -0.1958 -3.2201 H 0 0 0 0 0 0 10.9323 5.3618 -3.5395 H 0 0 0 0 0 0 10.0635 5.9425 -2.1270 H 0 0 0 0 0 0 11.7767 5.5781 -1.9873 H 0 0 0 0 0 0 7.0683 1.4625 -0.6241 N 0 3 0 0 0 0 7.0527 0.8046 0.1453 H 0 0 0 0 0 0 11.8361 0.5527 -2.3408 N 0 3 0 0 0 0 11.5977 -0.3974 -2.0481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 54 2 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC02012822 > 120.103 > 5.83905e-05 > 1 > ZINC02012822-429 $$$$ ZINC02013843 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.8011 -3.4034 3.9056 C 0 0 0 0 0 0 -3.4721 -2.9544 4.0053 C 0 0 0 0 0 0 -2.7264 -2.7037 2.8390 C 0 0 0 0 0 0 -3.3090 -2.9025 1.5686 C 0 0 0 0 0 0 -4.6544 -3.3569 1.4543 C 0 0 0 0 0 0 -5.3842 -3.6023 2.6400 C 0 0 0 0 0 0 -4.9416 -3.4537 0.0513 C 0 0 0 0 0 0 -6.0697 -3.8342 -0.7111 C 0 0 0 0 0 0 -6.0327 -3.8216 -2.1182 C 0 0 0 0 0 0 -4.8607 -3.4270 -2.7879 C 0 0 0 0 0 0 -3.7260 -3.0429 -2.0499 C 0 0 0 0 0 0 -3.7611 -3.0539 -0.6388 C 0 0 0 0 0 0 -2.7736 -2.7122 0.2902 N 0 0 0 0 0 0 -1.4438 -2.2231 -0.0220 C 0 0 0 0 0 0 -1.4625 -0.6952 -0.2304 C 0 0 2 0 0 0 -2.1304 -0.4717 -1.0649 H 0 0 0 0 0 0 -0.0737 -0.0870 -0.4886 C 0 0 0 0 0 0 -0.7816 2.0879 -1.4679 C 0 0 0 0 0 0 -0.5979 3.6184 -1.5031 C 0 0 0 0 0 0 0.7146 4.0524 -2.1797 C 0 0 0 0 0 0 1.9742 3.8204 -1.3343 C 0 0 0 0 0 0 2.1469 2.3770 -0.8344 C 0 0 0 0 0 0 1.1064 1.9914 0.2340 C 0 0 0 0 0 0 -1.9703 -0.0397 0.9222 O 0 0 0 0 0 0 -5.3749 -3.6007 4.8002 H 0 0 0 0 0 0 -3.0260 -2.8083 4.9789 H 0 0 0 0 0 0 -1.7062 -2.3644 2.9331 H 0 0 0 0 0 0 -6.4046 -3.9506 2.5717 H 0 0 0 0 0 0 -6.9724 -4.1428 -0.2040 H 0 0 0 0 0 0 -6.9048 -4.1209 -2.6825 H 0 0 0 0 0 0 -4.8345 -3.4261 -3.8683 H 0 0 0 0 0 0 -2.8321 -2.7514 -2.5787 H 0 0 0 0 0 0 -1.0848 -2.7344 -0.9164 H 0 0 0 0 0 0 -0.7659 -2.5073 0.7838 H 0 0 0 0 0 0 0.3103 -0.3605 -1.4729 H 0 0 0 0 0 0 0.6186 -0.5165 0.2374 H 0 0 0 0 0 0 -0.4293 1.6647 -2.4103 H 0 0 0 0 0 0 -1.8507 1.8729 -1.4276 H 0 0 0 0 0 0 -0.7126 4.0709 -0.5170 H 0 0 0 0 0 0 -1.4128 4.0324 -2.1002 H 0 0 0 0 0 0 0.6539 5.1176 -2.4120 H 0 0 0 0 0 0 0.8202 3.5552 -3.1455 H 0 0 0 0 0 0 1.9794 4.5091 -0.4873 H 0 0 0 0 0 0 2.8456 4.0951 -1.9320 H 0 0 0 0 0 0 3.1370 2.3122 -0.3790 H 0 0 0 0 0 0 2.1622 1.6687 -1.6640 H 0 0 0 0 0 0 0.8437 2.8681 0.8286 H 0 0 0 0 0 0 1.5609 1.3098 0.9547 H 0 0 0 0 0 0 -2.7441 -0.5211 1.2161 H 0 0 0 0 0 0 -0.1402 1.3889 -0.3161 N 0 3 0 0 0 0 -0.8200 1.4339 0.4429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 50 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02013843 > 15_R_24_17_14_16 > 48.7354 > 7.3911e-05 > 1 > 15_R_24_17_14_16 > 15_R_24_17_14_16 > ZINC02013843-430 $$$$ ZINC02013998 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.8364 2.5037 -2.3043 C 0 0 0 0 0 0 6.1691 1.7966 -0.9799 C 0 0 2 0 0 0 7.0261 2.6574 -0.0394 C 0 0 0 0 0 0 7.8904 1.6433 0.7029 C 0 0 0 0 0 0 6.9657 0.4705 -1.1671 C 0 0 2 0 0 0 7.2673 0.3161 -2.2051 H 0 0 0 0 0 0 6.0671 -0.6062 -0.7276 N 0 0 0 0 0 0 4.9386 -0.0964 -0.2095 C 0 0 0 0 0 0 4.9216 1.2883 -0.3051 C 0 0 0 0 0 0 3.8368 2.0469 0.1720 C 0 0 0 0 0 0 2.7378 1.3728 0.7697 C 0 0 0 0 0 0 2.7622 -0.0472 0.8451 C 0 0 0 0 0 0 3.8563 -0.7927 0.3538 C 0 0 0 0 0 0 1.5434 2.0996 1.3177 C 0 0 0 0 0 0 0.5502 1.4963 1.7296 O 0 0 0 0 0 0 1.5347 3.6471 1.3988 C 0 0 0 0 0 0 2.4762 4.2859 1.8784 O 0 0 0 0 0 0 0.4112 4.1670 0.8835 O 0 0 0 0 0 0 0.2043 5.5676 0.9400 C 0 0 0 0 0 0 -1.0684 5.9871 0.2290 C 0 0 0 0 0 0 -1.0983 7.1891 -0.5090 C 0 0 0 0 0 0 -2.2822 7.5936 -1.1569 C 0 0 0 0 0 0 -3.4423 6.8006 -1.0647 C 0 0 0 0 0 0 -3.4197 5.6045 -0.3218 C 0 0 0 0 0 0 -2.2363 5.2000 0.3265 C 0 0 0 0 0 0 6.1366 -1.9340 -1.3283 C 0 0 0 0 0 0 8.7291 -0.6583 0.2755 C 0 0 0 0 0 0 5.2338 3.3973 -2.1360 H 0 0 0 0 0 0 6.7360 2.8104 -2.8385 H 0 0 0 0 0 0 5.2680 1.8494 -2.9674 H 0 0 0 0 0 0 6.4376 3.2902 0.6274 H 0 0 0 0 0 0 7.6740 3.3177 -0.6182 H 0 0 0 0 0 0 7.3248 1.2195 1.5359 H 0 0 0 0 0 0 8.8028 2.0859 1.1051 H 0 0 0 0 0 0 3.8606 3.1224 0.0712 H 0 0 0 0 0 0 1.9290 -0.5781 1.2871 H 0 0 0 0 0 0 3.8536 -1.8710 0.4227 H 0 0 0 0 0 0 0.1461 5.8879 1.9812 H 0 0 0 0 0 0 1.0533 6.0831 0.4883 H 0 0 0 0 0 0 -0.2149 7.8070 -0.5806 H 0 0 0 0 0 0 -2.3029 8.5142 -1.7226 H 0 0 0 0 0 0 -4.3512 7.1118 -1.5601 H 0 0 0 0 0 0 -4.3114 4.9985 -0.2468 H 0 0 0 0 0 0 -2.2281 4.2829 0.8986 H 0 0 0 0 0 0 5.2708 -2.1092 -1.9699 H 0 0 0 0 0 0 7.0319 -2.0596 -1.9379 H 0 0 0 0 0 0 6.1409 -2.7039 -0.5554 H 0 0 0 0 0 0 8.9435 -1.3818 -0.5117 H 0 0 0 0 0 0 9.6628 -0.4548 0.8013 H 0 0 0 0 0 0 8.0422 -1.1204 0.9870 H 0 0 0 0 0 0 8.1697 0.5918 -0.2955 N 0 3 2 0 0 0 8.8837 0.9790 -0.8965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 5 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 51 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02013998 > 2_R_5_9_3_1 > 5_R_51_7_2_6 > 51_R_5_4_27_52 > 97.6908 > 0.000113715 > 1 > 2_R_5_9_3_1 > 5_R_51_7_2_6 > 51_R_5_4_27_52 > 2_R_5_9_3_1 > 5_R_51_7_2_6 > 51_R_5_4_27_52 > ZINC02013998-431 $$$$ ZINC02014110 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.1165 -2.2301 1.2368 C 0 0 0 0 0 0 1.2716 -0.8293 0.6803 C 0 0 0 0 0 0 0.1418 -0.0079 0.5020 C 0 0 0 0 0 0 0.2860 1.2919 -0.0197 C 0 0 0 0 0 0 1.5612 1.7914 -0.3718 C 0 0 0 0 0 0 2.6892 0.9583 -0.1884 C 0 0 0 0 0 0 2.5459 -0.3424 0.3314 C 0 0 0 0 0 0 1.7002 3.0456 -0.8711 N 0 0 0 0 0 0 0.7771 3.5944 -1.8652 C 0 0 0 0 0 0 0.4004 5.0507 -1.5484 C 0 0 0 0 0 0 2.4911 5.3271 -0.2894 C 0 0 0 0 0 0 2.8764 3.8673 -0.5862 C 0 0 0 0 0 0 1.3235 7.3259 -1.1504 C 0 0 0 0 0 0 0.8983 8.0373 -2.4480 C 0 0 0 0 0 0 0.6818 9.5468 -2.2363 C 0 0 0 0 0 0 0.2830 10.2194 -3.4781 N 0 0 0 0 0 0 1.1400 10.7497 -4.3544 C 0 0 0 0 0 0 2.3656 10.6991 -4.2541 O 0 0 0 0 0 0 0.4182 11.4126 -5.5297 C 0 0 1 0 0 0 0.6247 12.4816 -5.4653 H 0 0 0 0 0 0 0.9261 10.8795 -6.8965 C 0 0 0 0 0 0 0.2463 9.5946 -7.3236 C 0 0 0 0 0 0 -1.0410 9.3565 -7.0395 C 0 0 0 0 0 0 -1.8814 10.3601 -6.2768 C 0 0 0 0 0 0 -1.0762 11.1359 -5.1997 C 0 0 1 0 0 0 -1.5902 12.0715 -4.9758 H 0 0 0 0 0 0 -0.9813 10.3565 -3.8861 C 0 0 0 0 0 0 -1.9606 9.8963 -3.2996 O 0 0 0 0 0 0 0.9611 -2.9431 0.4266 H 0 0 0 0 0 0 2.0056 -2.5312 1.7918 H 0 0 0 0 0 0 0.2638 -2.2902 1.9140 H 0 0 0 0 0 0 -0.8407 -0.3717 0.7677 H 0 0 0 0 0 0 -0.5999 1.8988 -0.1239 H 0 0 0 0 0 0 3.6790 1.2925 -0.4600 H 0 0 0 0 0 0 3.4190 -0.9671 0.4568 H 0 0 0 0 0 0 1.2593 3.5369 -2.8427 H 0 0 0 0 0 0 -0.1273 2.9914 -1.9559 H 0 0 0 0 0 0 -0.2154 5.0826 -0.6473 H 0 0 0 0 0 0 -0.2149 5.4373 -2.3608 H 0 0 0 0 0 0 1.9745 5.3808 0.6711 H 0 0 0 0 0 0 3.4005 5.9224 -0.1908 H 0 0 0 0 0 0 3.4218 3.4704 0.2726 H 0 0 0 0 0 0 3.5588 3.8135 -1.4364 H 0 0 0 0 0 0 0.5615 7.4470 -0.3775 H 0 0 0 0 0 0 2.2189 7.8256 -0.7752 H 0 0 0 0 0 0 1.6599 7.8922 -3.2166 H 0 0 0 0 0 0 -0.0258 7.6092 -2.8379 H 0 0 0 0 0 0 -0.0804 9.7151 -1.4722 H 0 0 0 0 0 0 1.5920 10.0099 -1.8489 H 0 0 0 0 0 0 2.0053 10.7169 -6.8719 H 0 0 0 0 0 0 0.7555 11.6247 -7.6743 H 0 0 0 0 0 0 0.8140 8.9031 -7.9316 H 0 0 0 0 0 0 -1.5333 8.4689 -7.4135 H 0 0 0 0 0 0 -2.7298 9.8411 -5.8268 H 0 0 0 0 0 0 -2.3084 11.0581 -6.9979 H 0 0 0 0 0 0 1.6173 5.8834 -1.3547 N 0 3 0 0 0 0 2.1545 5.8008 -2.2058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 56 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02014110 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > 65.714 > 7.8971e-05 > 1 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > ZINC02014110-432 $$$$ ZINC02015221 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.5928 3.7096 0.0158 C 0 0 0 0 0 0 5.4843 2.9234 1.1793 C 0 0 0 0 0 0 4.3673 2.0843 1.3618 C 0 0 0 0 0 0 3.3533 2.0329 0.3826 C 0 0 0 0 0 0 3.4685 2.8171 -0.7850 C 0 0 0 0 0 0 4.5855 3.6559 -0.9668 C 0 0 0 0 0 0 2.1579 1.1209 0.5702 C 0 0 0 0 0 0 0.9397 1.8025 0.3220 O 0 0 0 0 0 0 -0.2129 1.1196 0.2896 C 0 0 0 0 0 0 -0.3227 -0.0902 0.5140 O 0 0 0 0 0 0 -1.4582 2.0013 -0.0098 C 0 0 1 0 0 0 -1.6059 3.0219 1.1626 C 0 0 0 0 0 0 -2.5005 4.2320 0.8567 C 0 0 0 0 0 0 -1.9738 4.9692 -0.3762 C 0 0 0 0 0 0 -1.9577 4.0598 -1.6118 C 0 0 0 0 0 0 -1.2536 2.7195 -1.3750 C 0 0 0 0 0 0 -0.7193 2.1514 -2.3274 O 0 0 0 0 0 0 -2.7346 1.1011 -0.0977 C 0 0 0 0 0 0 -2.7762 0.0978 -1.2886 C 0 0 0 0 0 0 -3.0181 -2.0489 -0.0757 C 0 0 0 0 0 0 -3.6559 -3.4525 -0.0298 C 0 0 0 0 0 0 -3.0572 -4.4164 -1.0693 C 0 0 0 0 0 0 -3.4804 -4.1354 -2.5173 C 0 0 0 0 0 0 -3.2349 -2.6899 -2.9799 C 0 0 0 0 0 0 -4.1783 -1.6811 -2.2959 C 0 0 0 0 0 0 6.4507 4.3523 -0.1239 H 0 0 0 0 0 0 6.2600 2.9637 1.9308 H 0 0 0 0 0 0 4.2944 1.4829 2.2564 H 0 0 0 0 0 0 2.6993 2.7774 -1.5432 H 0 0 0 0 0 0 4.6718 4.2571 -1.8607 H 0 0 0 0 0 0 2.1522 0.7221 1.5856 H 0 0 0 0 0 0 2.2589 0.2753 -0.1120 H 0 0 0 0 0 0 -1.9888 2.5148 2.0493 H 0 0 0 0 0 0 -0.6296 3.4091 1.4623 H 0 0 0 0 0 0 -3.5361 3.9267 0.7038 H 0 0 0 0 0 0 -2.5078 4.9093 1.7129 H 0 0 0 0 0 0 -2.5918 5.8458 -0.5758 H 0 0 0 0 0 0 -0.9677 5.3468 -0.1836 H 0 0 0 0 0 0 -2.9783 3.8539 -1.9331 H 0 0 0 0 0 0 -1.4675 4.5717 -2.4409 H 0 0 0 0 0 0 -2.8246 0.5740 0.8516 H 0 0 0 0 0 0 -3.6236 1.7307 -0.1448 H 0 0 0 0 0 0 -3.1324 0.6475 -2.1616 H 0 0 0 0 0 0 -1.7842 -0.2572 -1.5722 H 0 0 0 0 0 0 -1.9507 -2.1516 -0.2819 H 0 0 0 0 0 0 -3.0775 -1.6195 0.9246 H 0 0 0 0 0 0 -4.7444 -3.4169 -0.0913 H 0 0 0 0 0 0 -3.4410 -3.8778 0.9525 H 0 0 0 0 0 0 -3.3555 -5.4362 -0.8185 H 0 0 0 0 0 0 -1.9679 -4.4115 -0.9968 H 0 0 0 0 0 0 -4.5324 -4.3944 -2.6499 H 0 0 0 0 0 0 -2.9330 -4.8150 -3.1736 H 0 0 0 0 0 0 -3.4306 -2.6596 -4.0534 H 0 0 0 0 0 0 -2.1858 -2.4103 -2.8707 H 0 0 0 0 0 0 -5.1359 -2.1598 -2.0845 H 0 0 0 0 0 0 -4.4294 -0.8879 -3.0021 H 0 0 0 0 0 0 -3.6446 -1.0868 -1.0350 N 0 3 0 0 0 0 -4.4666 -0.7282 -0.5695 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02015221 > 11_R_9_16_18_12 > 59.2922 > 0.000130972 > 1 > 11_R_9_16_18_12 > 11_R_9_16_18_12 > ZINC02015221-433 $$$$ ZINC02017397 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.8134 -2.1630 3.0114 C 0 0 0 0 0 0 -0.5599 -1.9185 3.6013 C 0 0 0 0 0 0 0.4808 -1.3514 2.8405 C 0 0 0 0 0 0 0.2771 -1.0090 1.4803 C 0 0 0 0 0 0 -0.9825 -1.2798 0.8964 C 0 0 0 0 0 0 -2.0230 -1.8479 1.6565 C 0 0 0 0 0 0 1.3893 -0.4012 0.6077 C 0 0 0 0 0 0 2.2724 0.5954 1.3781 C 0 0 0 0 0 0 3.2022 0.3064 2.1287 O 0 0 0 0 0 0 1.8604 1.8276 1.1019 O 0 0 0 0 0 0 0.7879 1.7237 0.2361 C 0 0 2 0 0 0 -0.1381 1.8224 0.8088 H 0 0 0 0 0 0 0.8083 0.4724 -0.3547 O 0 0 0 0 0 0 0.9206 2.7868 -0.8680 C 0 0 0 0 0 0 0.8490 4.2093 -0.2732 C 0 0 0 0 0 0 2.3546 5.4371 -1.8275 C 0 0 0 0 0 0 2.4057 6.4664 -2.9706 C 0 0 0 0 0 0 1.8278 7.8169 -2.5274 C 0 0 0 0 0 0 0.4153 7.6266 -1.9596 C 0 0 0 0 0 0 0.4056 6.5740 -0.8370 C 0 0 0 0 0 0 2.2073 -1.5055 -0.0762 C 0 0 0 0 0 0 2.9475 -2.4400 0.6868 C 0 0 0 0 0 0 3.6864 -3.4598 0.0568 C 0 0 0 0 0 0 3.6890 -3.5637 -1.3461 C 0 0 0 0 0 0 2.9497 -2.6482 -2.1173 C 0 0 0 0 0 0 2.2120 -1.6273 -1.4865 C 0 0 0 0 0 0 -2.6086 -2.6067 3.5942 H 0 0 0 0 0 0 -0.3930 -2.1768 4.6376 H 0 0 0 0 0 0 1.4373 -1.1939 3.3184 H 0 0 0 0 0 0 -1.1523 -1.0637 -0.1486 H 0 0 0 0 0 0 -2.9796 -2.0544 1.1977 H 0 0 0 0 0 0 1.8607 2.6035 -1.3891 H 0 0 0 0 0 0 0.1142 2.6262 -1.5852 H 0 0 0 0 0 0 -0.1074 4.3068 0.2442 H 0 0 0 0 0 0 1.6198 4.3539 0.4868 H 0 0 0 0 0 0 3.0197 5.7481 -1.0191 H 0 0 0 0 0 0 2.7420 4.4877 -2.1979 H 0 0 0 0 0 0 1.8552 6.0948 -3.8368 H 0 0 0 0 0 0 3.4365 6.5997 -3.3050 H 0 0 0 0 0 0 1.8068 8.5131 -3.3681 H 0 0 0 0 0 0 2.4749 8.2697 -1.7737 H 0 0 0 0 0 0 -0.2677 7.3322 -2.7586 H 0 0 0 0 0 0 0.0402 8.5792 -1.5801 H 0 0 0 0 0 0 -0.6204 6.4369 -0.4904 H 0 0 0 0 0 0 0.9788 6.9367 0.0190 H 0 0 0 0 0 0 2.9572 -2.3787 1.7655 H 0 0 0 0 0 0 4.2496 -4.1649 0.6515 H 0 0 0 0 0 0 4.2535 -4.3490 -1.8290 H 0 0 0 0 0 0 2.9450 -2.7345 -3.1945 H 0 0 0 0 0 0 1.6436 -0.9448 -2.1000 H 0 0 0 0 0 0 0.9669 5.2759 -1.3054 N 0 3 0 0 0 0 0.3921 4.9934 -2.0877 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02017397 > 11_S_10_13_14_12 > 83.6549 > 7.46256e-05 > 1 > 11_S_10_13_14_12 > 11_S_10_13_14_12 > ZINC02017397-434 $$$$ ZINC02020052 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 5.4603 -0.2965 2.5710 C 0 0 0 0 0 0 3.9675 -0.0242 2.3095 C 0 0 0 0 0 0 3.4991 1.4764 4.2676 C 0 0 0 0 0 0 2.4547 0.6062 4.9818 C 0 0 0 0 0 0 4.1457 2.4452 2.0701 C 0 0 0 0 0 0 3.1994 3.6544 1.9246 C 0 0 1 0 0 0 2.9389 4.0341 2.9137 H 0 0 0 0 0 0 3.8174 4.7903 1.1000 C 0 0 0 0 0 0 2.0633 3.1472 1.2559 O 0 0 0 0 0 0 0.8156 3.5439 1.5896 C 0 0 0 0 0 0 0.5800 4.4418 2.3953 O 0 0 0 0 0 0 -0.2607 2.7147 0.8298 C 0 0 0 0 0 0 0.0149 1.2287 1.1566 C 0 0 0 0 0 0 -0.3624 0.6805 2.4073 C 0 0 0 0 0 0 -0.0923 -0.6662 2.7194 C 0 0 0 0 0 0 0.5657 -1.4883 1.7875 C 0 0 0 0 0 0 0.9482 -0.9624 0.5408 C 0 0 0 0 0 0 0.6758 0.3836 0.2286 C 0 0 0 0 0 0 -1.7390 3.0592 1.1373 C 0 0 0 0 0 0 -2.1932 3.4956 2.4104 C 0 0 0 0 0 0 -3.5534 3.7794 2.6399 C 0 0 0 0 0 0 -4.4927 3.6189 1.6068 C 0 0 0 0 0 0 -4.0699 3.1636 0.3464 C 0 0 0 0 0 0 -2.7095 2.8817 0.1182 C 0 0 0 0 0 0 -0.0034 2.9797 -0.5387 O 0 0 0 0 0 0 6.1050 0.4527 2.1108 H 0 0 0 0 0 0 5.6950 -0.3398 3.6345 H 0 0 0 0 0 0 5.7460 -1.2612 2.1490 H 0 0 0 0 0 0 3.3666 -0.8166 2.7564 H 0 0 0 0 0 0 3.7746 -0.0976 1.2376 H 0 0 0 0 0 0 4.4922 1.2844 4.6758 H 0 0 0 0 0 0 3.2781 2.5147 4.5175 H 0 0 0 0 0 0 1.4445 0.8236 4.6364 H 0 0 0 0 0 0 2.6377 -0.4609 4.8560 H 0 0 0 0 0 0 2.4706 0.8012 6.0553 H 0 0 0 0 0 0 4.4384 2.1274 1.0672 H 0 0 0 0 0 0 5.0680 2.7351 2.5768 H 0 0 0 0 0 0 4.7203 5.1766 1.5738 H 0 0 0 0 0 0 4.0818 4.4599 0.0947 H 0 0 0 0 0 0 3.1204 5.6236 1.0003 H 0 0 0 0 0 0 -0.8865 1.2820 3.1357 H 0 0 0 0 0 0 -0.4146 -1.0772 3.6667 H 0 0 0 0 0 0 0.7481 -2.5297 2.0161 H 0 0 0 0 0 0 1.4269 -1.5995 -0.1906 H 0 0 0 0 0 0 0.9655 0.7550 -0.7450 H 0 0 0 0 0 0 -1.5166 3.6162 3.2418 H 0 0 0 0 0 0 -3.8805 4.1181 3.6129 H 0 0 0 0 0 0 -5.5372 3.8345 1.7831 H 0 0 0 0 0 0 -4.7922 3.0235 -0.4457 H 0 0 0 0 0 0 -2.4220 2.5103 -0.8556 H 0 0 0 0 0 0 -0.3015 3.8627 -0.7040 H 0 0 0 0 0 0 3.4967 1.3079 2.7858 N 0 3 0 0 0 0 2.5262 1.3399 2.4912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 52 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02020052 > 6_R_9_5_8_7 > 57.3435 > 6.42213e-05 > 1 > 6_R_9_5_8_7 > 6_R_9_5_8_7 > ZINC02020052-435 $$$$ ZINC02020797 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.0659 -0.4083 -6.5295 C 0 0 0 0 0 0 2.8526 -2.3807 -5.0765 C 0 0 0 0 0 0 4.8359 -2.1595 -6.5476 C 0 0 0 0 0 0 6.1758 -1.3818 -6.6460 C 0 0 0 0 0 0 6.8974 -1.4572 -5.4243 O 0 0 0 0 0 0 6.5561 -0.6561 -4.4067 C 0 0 0 0 0 0 5.6853 0.2126 -4.5055 O 0 0 0 0 0 0 7.1771 -1.0732 -3.1314 C 0 0 0 0 0 0 8.5812 -1.1737 -3.0296 C 0 0 0 0 0 0 9.1772 -1.5605 -1.8153 C 0 0 0 0 0 0 8.3720 -1.8552 -0.6996 C 0 0 0 0 0 0 6.9683 -1.7749 -0.8017 C 0 0 0 0 0 0 6.3546 -1.3920 -2.0220 C 0 0 0 0 0 0 4.9864 -1.3505 -2.2110 O 0 0 0 0 0 0 4.1240 -1.5814 -1.1077 C 0 0 0 0 0 0 2.6841 -1.4191 -1.5495 C 0 0 0 0 0 0 1.7858 -2.5057 -1.4943 C 0 0 0 0 0 0 0.4534 -2.3420 -1.9223 C 0 0 0 0 0 0 0.0151 -1.0928 -2.4038 C 0 0 0 0 0 0 0.9089 -0.0055 -2.4575 C 0 0 0 0 0 0 2.2418 -0.1695 -2.0322 C 0 0 0 0 0 0 8.9436 -2.2227 0.4547 N 0 0 0 0 0 0 2.4899 -0.8436 -7.3479 H 0 0 0 0 0 0 2.3749 0.1391 -5.8855 H 0 0 0 0 0 0 3.7589 0.3216 -6.9495 H 0 0 0 0 0 0 3.3885 -3.0284 -4.3805 H 0 0 0 0 0 0 2.1081 -1.8338 -4.4971 H 0 0 0 0 0 0 2.3232 -3.0106 -5.7931 H 0 0 0 0 0 0 4.4544 -2.3658 -7.5491 H 0 0 0 0 0 0 5.0464 -3.1354 -6.1054 H 0 0 0 0 0 0 6.0265 -0.3479 -6.9613 H 0 0 0 0 0 0 6.7986 -1.8456 -7.4116 H 0 0 0 0 0 0 9.2109 -0.9429 -3.8768 H 0 0 0 0 0 0 10.2543 -1.6258 -1.7487 H 0 0 0 0 0 0 6.3766 -2.0237 0.0658 H 0 0 0 0 0 0 4.3269 -0.8670 -0.3079 H 0 0 0 0 0 0 4.2772 -2.5858 -0.7096 H 0 0 0 0 0 0 2.1099 -3.4648 -1.1151 H 0 0 0 0 0 0 -0.2387 -3.1709 -1.8650 H 0 0 0 0 0 0 -1.0132 -0.9642 -2.7129 H 0 0 0 0 0 0 0.5657 0.9586 -2.8063 H 0 0 0 0 0 0 2.9252 0.6682 -2.0622 H 0 0 0 0 0 0 8.4078 -2.3393 1.3035 H 0 0 0 0 0 0 9.9473 -2.2011 0.5750 H 0 0 0 0 0 0 3.7842 -1.4504 -5.7573 N 0 3 0 0 0 0 4.2621 -0.9487 -5.0094 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 45 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02020797 > 39.6083 > 0.000113841 > 1 > ZINC02020797-436 $$$$ ZINC02021307 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -3.9464 13.2510 -2.5928 C 0 0 0 0 0 0 -4.1067 11.7768 -2.2137 C 0 0 0 0 0 0 -3.5062 11.5531 -0.9463 O 0 0 0 0 0 0 -3.5232 10.3297 -0.4184 C 0 0 0 0 0 0 -4.0232 9.3210 -0.9191 O 0 0 0 0 0 0 -2.8397 10.2580 0.9457 C 0 0 0 0 0 0 -3.2132 8.5915 2.7306 C 0 0 0 0 0 0 -1.5020 8.1757 0.9723 C 0 0 0 0 0 0 -1.6029 6.6377 0.8594 C 0 0 0 0 0 0 -0.2793 5.9962 0.4197 C 0 0 0 0 0 0 0.6970 6.7240 0.2464 O 0 0 0 0 0 0 -0.2502 4.5192 0.2305 C 0 0 0 0 0 0 0.9541 3.9026 -0.1748 C 0 0 0 0 0 0 1.0185 2.5088 -0.3652 C 0 0 0 0 0 0 -0.1144 1.6936 -0.1555 C 0 0 0 0 0 0 -1.3163 2.3125 0.2512 C 0 0 0 0 0 0 -1.3892 3.7066 0.4426 C 0 0 0 0 0 0 -0.0448 0.2338 -0.3576 C 0 0 0 0 0 0 0.6445 -0.3116 -1.4647 C 0 0 0 0 0 0 0.7121 -1.7047 -1.6614 C 0 0 0 0 0 0 0.0894 -2.5754 -0.7486 C 0 0 0 0 0 0 -0.5998 -2.0487 0.3590 C 0 0 0 0 0 0 -0.6653 -0.6546 0.5503 C 0 0 0 0 0 0 -4.4274 13.9024 -1.8626 H 0 0 0 0 0 0 -2.8947 13.5322 -2.6543 H 0 0 0 0 0 0 -4.3995 13.4520 -3.5641 H 0 0 0 0 0 0 -3.6359 11.1430 -2.9670 H 0 0 0 0 0 0 -5.1646 11.5119 -2.1774 H 0 0 0 0 0 0 -3.4363 10.8380 1.6510 H 0 0 0 0 0 0 -1.8444 10.7033 0.9060 H 0 0 0 0 0 0 -2.5019 9.0297 3.4332 H 0 0 0 0 0 0 -4.1923 9.0341 2.9224 H 0 0 0 0 0 0 -3.2962 7.5274 2.9539 H 0 0 0 0 0 0 -0.7354 8.4590 1.6972 H 0 0 0 0 0 0 -1.1650 8.5639 0.0078 H 0 0 0 0 0 0 -2.3663 6.3640 0.1305 H 0 0 0 0 0 0 -1.8829 6.1940 1.8143 H 0 0 0 0 0 0 1.8436 4.4948 -0.3429 H 0 0 0 0 0 0 1.9545 2.0604 -0.6676 H 0 0 0 0 0 0 -2.1988 1.7085 0.4076 H 0 0 0 0 0 0 -2.3359 4.1226 0.7500 H 0 0 0 0 0 0 1.1219 0.3420 -2.1802 H 0 0 0 0 0 0 1.2414 -2.1055 -2.5139 H 0 0 0 0 0 0 0.1415 -3.6447 -0.8972 H 0 0 0 0 0 0 -1.0758 -2.7150 1.0640 H 0 0 0 0 0 0 -1.1896 -0.2687 1.4119 H 0 0 0 0 0 0 -2.7938 8.8233 1.3269 N 0 3 2 0 0 0 -3.5006 8.4284 0.7096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 6 47 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02021307 > 47_R_6_8_7_48 > 22.7933 > 6.60639e-05 > 1 > 47_R_6_8_7_48 > 47_R_6_8_7_48 > ZINC02021307-437 $$$$ ZINC02021447 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -18.1906 7.7415 1.0092 C 0 0 0 0 0 0 -17.0847 7.6177 1.8922 O 0 0 0 0 0 0 -15.8893 7.1647 1.3819 C 0 0 0 0 0 0 -14.8101 7.0699 2.2797 C 0 0 0 0 0 0 -13.5487 6.6180 1.8493 C 0 0 0 0 0 0 -13.3392 6.2468 0.5026 C 0 0 0 0 0 0 -14.4233 6.3389 -0.3996 C 0 0 0 0 0 0 -15.6846 6.7938 0.0316 C 0 0 0 0 0 0 -12.1253 5.8067 0.0862 N 0 0 0 0 0 0 -11.9811 4.7812 -0.9467 C 0 0 0 0 0 0 -10.9104 3.7428 -0.5672 C 0 0 0 0 0 0 -9.8213 5.3801 0.9068 C 0 0 0 0 0 0 -10.8764 6.4309 0.5242 C 0 0 0 0 0 0 -8.5474 3.4090 0.0738 C 0 0 0 0 0 0 -7.1384 4.0189 -0.0405 C 0 0 0 0 0 0 -6.0258 2.9785 0.1367 C 0 0 0 0 0 0 -4.7900 3.6595 0.0046 O 0 0 0 0 0 0 -3.6259 2.9318 0.1267 C 0 0 0 0 0 0 -2.4145 3.6388 -0.0111 C 0 0 0 0 0 0 -1.1747 2.9786 0.0981 C 0 0 0 0 0 0 -1.1308 1.5915 0.3484 C 0 0 0 0 0 0 -2.3390 0.8757 0.4878 C 0 0 0 0 0 0 -3.5777 1.5377 0.3784 C 0 0 0 0 0 0 0.1739 0.8966 0.4632 C 0 0 0 0 0 0 0.2902 -0.3086 0.6789 O 0 0 0 0 0 0 -19.0520 8.1162 1.5621 H 0 0 0 0 0 0 -17.9825 8.4491 0.2056 H 0 0 0 0 0 0 -18.4688 6.7779 0.5804 H 0 0 0 0 0 0 -14.9580 7.3468 3.3136 H 0 0 0 0 0 0 -12.7586 6.5467 2.5805 H 0 0 0 0 0 0 -14.3035 6.0817 -1.4410 H 0 0 0 0 0 0 -16.4804 6.8533 -0.6950 H 0 0 0 0 0 0 -11.7316 5.2654 -1.8926 H 0 0 0 0 0 0 -12.9280 4.2615 -1.1068 H 0 0 0 0 0 0 -10.7613 3.0619 -1.4070 H 0 0 0 0 0 0 -11.2692 3.1376 0.2680 H 0 0 0 0 0 0 -10.1327 4.8621 1.8161 H 0 0 0 0 0 0 -8.8886 5.8928 1.1423 H 0 0 0 0 0 0 -10.5050 7.0546 -0.2910 H 0 0 0 0 0 0 -11.0352 7.1156 1.3584 H 0 0 0 0 0 0 -8.6178 2.5958 -0.6514 H 0 0 0 0 0 0 -8.6899 2.9533 1.0559 H 0 0 0 0 0 0 -6.9886 4.7981 0.7071 H 0 0 0 0 0 0 -7.0138 4.4954 -1.0142 H 0 0 0 0 0 0 -6.1116 2.1995 -0.6230 H 0 0 0 0 0 0 -6.0989 2.5123 1.1209 H 0 0 0 0 0 0 -2.4356 4.7018 -0.2030 H 0 0 0 0 0 0 -0.2602 3.5448 -0.0118 H 0 0 0 0 0 0 -2.3158 -0.1887 0.6802 H 0 0 0 0 0 0 -4.4724 0.9462 0.4929 H 0 0 0 0 0 0 1.0428 1.5436 0.3402 H 0 0 0 0 0 0 -9.6287 4.3958 -0.1920 N 0 3 0 0 0 0 -9.3597 4.9332 -1.0039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 52 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02021447 > 56.8108 > 9.46299e-05 > 1 > ZINC02021447-438 $$$$ ZINC02021449 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.6858 4.8247 5.0181 C 0 0 0 0 0 0 -0.7197 3.8355 4.7594 C 0 0 0 0 0 0 -0.7140 3.1590 3.5240 C 0 0 0 0 0 0 -1.6735 3.4629 2.5300 C 0 0 0 0 0 0 -2.6381 4.4616 2.8019 C 0 0 0 0 0 0 -2.6451 5.1368 4.0379 C 0 0 0 0 0 0 -1.6656 2.8129 1.3387 N 0 0 0 0 0 0 -1.4527 1.3684 1.2432 C 0 0 0 0 0 0 -0.5205 1.0088 0.0752 C 0 0 0 0 0 0 -1.1405 3.0885 -1.0755 C 0 0 0 0 0 0 -2.0643 3.4710 0.0943 C 0 0 0 0 0 0 -0.1943 1.1819 -2.3686 C 0 0 0 0 0 0 -0.9433 1.3555 -3.7016 C 0 0 0 0 0 0 -0.1568 0.8214 -4.9048 C 0 0 0 0 0 0 -0.9660 1.0386 -6.0463 O 0 0 0 0 0 0 -0.4934 0.6352 -7.2758 C 0 0 0 0 0 0 0.7674 0.0275 -7.4897 C 0 0 0 0 0 0 1.1617 -0.3532 -8.7863 C 0 0 0 0 0 0 0.3092 -0.1358 -9.8878 C 0 0 0 0 0 0 -0.9529 0.4787 -9.6861 C 0 0 0 0 0 0 -1.3386 0.8528 -8.3802 C 0 0 0 0 0 0 -1.8918 0.7294 -10.8170 C 0 0 0 0 0 0 -3.0168 1.2062 -10.6765 O 0 0 0 0 0 0 -1.3939 0.3911 -12.2235 C 0 0 0 0 0 0 -0.4107 -0.7898 -12.2321 C 0 0 0 0 0 0 0.7670 -0.5622 -11.2746 C 0 0 0 0 0 0 -1.6913 5.3432 5.9671 H 0 0 0 0 0 0 0.0202 3.5983 5.5105 H 0 0 0 0 0 0 0.0528 2.4194 3.3528 H 0 0 0 0 0 0 -3.3988 4.7142 2.0788 H 0 0 0 0 0 0 -3.3907 5.8934 4.2370 H 0 0 0 0 0 0 -2.4251 0.8913 1.1076 H 0 0 0 0 0 0 -1.0569 0.9541 2.1714 H 0 0 0 0 0 0 -0.4666 -0.0776 -0.0150 H 0 0 0 0 0 0 0.4914 1.3584 0.2901 H 0 0 0 0 0 0 -0.1567 3.5367 -0.9228 H 0 0 0 0 0 0 -1.5414 3.5217 -1.9918 H 0 0 0 0 0 0 -2.0435 4.5565 0.2123 H 0 0 0 0 0 0 -3.0992 3.2054 -0.1294 H 0 0 0 0 0 0 0.7555 1.7204 -2.3885 H 0 0 0 0 0 0 0.0574 0.1247 -2.2635 H 0 0 0 0 0 0 -1.9035 0.8386 -3.6611 H 0 0 0 0 0 0 -1.1659 2.4060 -3.8896 H 0 0 0 0 0 0 0.7922 1.3514 -5.0040 H 0 0 0 0 0 0 0.0502 -0.2433 -4.7828 H 0 0 0 0 0 0 1.4540 -0.1601 -6.6793 H 0 0 0 0 0 0 2.1270 -0.8166 -8.9336 H 0 0 0 0 0 0 -2.3020 1.3168 -8.2202 H 0 0 0 0 0 0 -0.9168 1.2805 -12.6344 H 0 0 0 0 0 0 -2.2534 0.1706 -12.8567 H 0 0 0 0 0 0 -0.0428 -0.9669 -13.2431 H 0 0 0 0 0 0 -0.9441 -1.6951 -11.9377 H 0 0 0 0 0 0 1.4229 0.2147 -11.6704 H 0 0 0 0 0 0 1.3664 -1.4714 -11.2046 H 0 0 0 0 0 0 -1.0011 1.6122 -1.1949 N 0 3 0 0 0 0 -1.9371 1.2533 -1.3193 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 55 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02021449 > 59.8784 > 0.000116998 > 1 > ZINC02021449-439 $$$$ ZINC02021451 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -15.9798 6.9590 1.7039 C 0 0 0 0 0 0 -14.9005 6.8675 2.6013 C 0 0 0 0 0 0 -13.6407 6.4287 2.1495 C 0 0 0 0 0 0 -13.4430 6.0745 0.7943 C 0 0 0 0 0 0 -14.5374 6.1687 -0.0975 C 0 0 0 0 0 0 -15.7966 6.6092 0.3538 C 0 0 0 0 0 0 -12.2298 5.6486 0.3601 N 0 0 0 0 0 0 -12.0926 4.6489 -0.6988 C 0 0 0 0 0 0 -10.9831 3.6318 -0.3796 C 0 0 0 0 0 0 -9.8903 5.2604 1.0990 C 0 0 0 0 0 0 -10.9843 6.2922 0.7796 C 0 0 0 0 0 0 -8.5905 3.3500 0.1699 C 0 0 0 0 0 0 -7.2043 4.0035 0.0233 C 0 0 0 0 0 0 -6.0571 2.9918 0.1343 C 0 0 0 0 0 0 -4.8464 3.7117 -0.0217 O 0 0 0 0 0 0 -3.6588 3.0151 0.0406 C 0 0 0 0 0 0 -2.4734 3.7603 -0.1203 C 0 0 0 0 0 0 -1.2124 3.1338 -0.0718 C 0 0 0 0 0 0 -1.1207 1.7426 0.1400 C 0 0 0 0 0 0 -2.3025 0.9887 0.3022 C 0 0 0 0 0 0 -3.5625 1.6170 0.2534 C 0 0 0 0 0 0 0.2064 1.0832 0.1911 C 0 0 0 0 0 0 0.3641 -0.1232 0.3710 O 0 0 0 0 0 0 -16.9467 7.2974 2.0503 H 0 0 0 0 0 0 -15.0417 7.1322 3.6396 H 0 0 0 0 0 0 -12.8404 6.3532 2.8693 H 0 0 0 0 0 0 -14.4274 5.9244 -1.1433 H 0 0 0 0 0 0 -16.6239 6.6835 -0.3377 H 0 0 0 0 0 0 -11.8889 5.1594 -1.6419 H 0 0 0 0 0 0 -13.0309 4.1075 -0.8377 H 0 0 0 0 0 0 -10.8445 2.9747 -1.2400 H 0 0 0 0 0 0 -11.2973 2.9980 0.4523 H 0 0 0 0 0 0 -10.1583 4.7100 2.0031 H 0 0 0 0 0 0 -8.9642 5.7917 1.3189 H 0 0 0 0 0 0 -10.6547 6.9497 -0.0270 H 0 0 0 0 0 0 -11.1350 6.9468 1.6390 H 0 0 0 0 0 0 -8.6635 2.5542 -0.5740 H 0 0 0 0 0 0 -8.6854 2.8652 1.1437 H 0 0 0 0 0 0 -7.0502 4.7674 0.7856 H 0 0 0 0 0 0 -7.1276 4.5081 -0.9412 H 0 0 0 0 0 0 -6.1475 2.2304 -0.6427 H 0 0 0 0 0 0 -6.0827 2.4984 1.1076 H 0 0 0 0 0 0 -2.5311 4.8268 -0.2832 H 0 0 0 0 0 0 -0.3186 3.7289 -0.1982 H 0 0 0 0 0 0 -2.2426 -0.0791 0.4654 H 0 0 0 0 0 0 -4.4356 0.9971 0.3832 H 0 0 0 0 0 0 1.0518 1.7580 0.0548 H 0 0 0 0 0 0 -9.7079 4.3114 -0.0319 N 0 3 0 0 0 0 -9.4835 4.8775 -0.8378 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 48 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02021451 > 59.4945 > 8.52206e-05 > 1 > ZINC02021451-440 $$$$ ZINC02021510 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -1.7880 4.5722 -11.3559 C 0 0 0 0 0 0 -1.7028 4.4134 -9.8370 C 0 0 0 0 0 0 -0.8735 3.2965 -9.5506 O 0 0 0 0 0 0 -0.6425 2.9713 -8.2326 C 0 0 0 0 0 0 0.2043 1.8734 -7.9885 C 0 0 0 0 0 0 0.4982 1.4654 -6.6740 C 0 0 0 0 0 0 -0.0560 2.1522 -5.5763 C 0 0 0 0 0 0 -0.9035 3.2564 -5.8119 C 0 0 0 0 0 0 -1.1964 3.6632 -7.1281 C 0 0 0 0 0 0 0.2441 1.7337 -4.3321 N 0 0 0 0 0 0 -0.2619 2.2173 -3.0558 C 0 0 1 0 0 0 0.0335 3.2615 -2.9407 H 0 0 0 0 0 0 -1.7429 2.0535 -2.8713 C 0 0 0 0 0 0 -2.4407 0.9188 -3.3551 C 0 0 0 0 0 0 -3.8308 0.7798 -3.1804 C 0 0 0 0 0 0 -4.5584 1.7817 -2.5149 C 0 0 0 0 0 0 -3.8894 2.9176 -2.0264 C 0 0 0 0 0 0 -2.4989 3.0477 -2.2065 C 0 0 0 0 0 0 0.3263 1.3871 -1.9012 C 0 0 0 0 0 0 0.8803 0.2977 -2.0508 O 0 0 0 0 0 0 0.0312 1.9378 -0.7120 O 0 0 0 0 0 0 0.1709 1.1780 0.4752 C 0 0 0 0 0 0 -1.2423 0.9191 1.0422 C 0 0 0 0 0 0 -1.8027 -1.1432 -0.2435 C 0 0 0 0 0 0 -3.5848 0.3603 0.5141 C 0 0 0 0 0 0 -0.8002 4.7361 -11.7870 H 0 0 0 0 0 0 -2.2110 3.6803 -11.8186 H 0 0 0 0 0 0 -2.4166 5.4207 -11.6263 H 0 0 0 0 0 0 -2.7027 4.2607 -9.4279 H 0 0 0 0 0 0 -1.2863 5.3207 -9.3965 H 0 0 0 0 0 0 0.6337 1.3402 -8.8242 H 0 0 0 0 0 0 1.1531 0.6194 -6.5266 H 0 0 0 0 0 0 -1.3422 3.8062 -4.9937 H 0 0 0 0 0 0 -1.8500 4.5107 -7.2638 H 0 0 0 0 0 0 0.9011 0.9672 -4.2425 H 0 0 0 0 0 0 -1.9027 0.1545 -3.9006 H 0 0 0 0 0 0 -4.3440 -0.0799 -3.5898 H 0 0 0 0 0 0 -5.6313 1.6942 -2.4077 H 0 0 0 0 0 0 -4.4485 3.7057 -1.5400 H 0 0 0 0 0 0 -2.0070 3.9414 -1.8466 H 0 0 0 0 0 0 0.7119 0.2422 0.3270 H 0 0 0 0 0 0 0.7557 1.7576 1.1902 H 0 0 0 0 0 0 -1.1723 0.3295 1.9579 H 0 0 0 0 0 0 -1.6627 1.8838 1.3326 H 0 0 0 0 0 0 -1.8595 -1.7814 0.6400 H 0 0 0 0 0 0 -2.4769 -1.5539 -0.9973 H 0 0 0 0 0 0 -0.7939 -1.2200 -0.6484 H 0 0 0 0 0 0 -3.8822 1.4029 0.6371 H 0 0 0 0 0 0 -4.2549 -0.0809 -0.2255 H 0 0 0 0 0 0 -3.7470 -0.1528 1.4636 H 0 0 0 0 0 0 -2.1713 0.2583 0.0787 N 0 3 0 0 0 0 -2.1208 0.7831 -0.7910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 51 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02021510 > 11_S_10_19_13_12 > 15.2981 > 8.72989e-05 > 1 > 11_S_10_19_13_12 > 11_S_10_19_13_12 > ZINC02021510-441 $$$$ ZINC02021910 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.3367 2.2015 1.1060 C 0 0 0 0 0 0 -1.0982 1.0605 0.7324 O 0 0 0 0 0 0 -0.4427 0.0030 0.1276 C 0 0 0 0 0 0 0.9327 0.0452 -0.2186 C 0 0 0 0 0 0 1.5463 -1.0399 -0.8711 C 0 0 0 0 0 0 0.7957 -2.1829 -1.1923 C 0 0 0 0 0 0 -0.5675 -2.2411 -0.8543 C 0 0 0 0 0 0 -1.1926 -1.1637 -0.1891 C 0 0 0 0 0 0 -2.5077 -1.2682 0.1221 N 0 0 0 0 0 0 -3.0319 -0.9641 1.4508 C 0 0 0 0 0 0 -4.1003 0.1398 1.3818 C 0 0 0 0 0 0 -4.5812 -0.4903 -0.9612 C 0 0 0 0 0 0 -3.5098 -1.5924 -0.8871 C 0 0 0 0 0 0 -6.3261 0.7188 0.3452 C 0 0 1 0 0 0 -6.9141 0.4532 -0.5360 H 0 0 0 0 0 0 -7.2656 0.5344 1.5483 C 0 0 0 0 0 0 -8.3505 1.5910 1.5522 C 0 0 0 0 0 0 -9.4889 1.4121 2.3637 C 0 0 0 0 0 0 -10.5258 2.3696 2.3644 C 0 0 0 0 0 0 -10.4086 3.5139 1.5495 C 0 0 0 0 0 0 -9.2702 3.6993 0.7418 C 0 0 0 0 0 0 -8.2320 2.7484 0.7424 C 0 0 0 0 0 0 -7.1468 2.9674 -0.0771 O 0 0 0 0 0 0 -5.9747 2.2162 0.2020 C 0 0 0 0 0 0 -11.7635 2.1893 3.2304 C 0 0 0 0 0 0 -11.9801 0.8524 3.6377 O 0 0 0 0 0 0 0.0943 2.6972 0.2350 H 0 0 0 0 0 0 -0.9859 2.9215 1.6040 H 0 0 0 0 0 0 0.4595 1.9406 1.8050 H 0 0 0 0 0 0 1.5479 0.9051 -0.0028 H 0 0 0 0 0 0 2.5954 -0.9932 -1.1287 H 0 0 0 0 0 0 1.2671 -3.0170 -1.6929 H 0 0 0 0 0 0 -1.1253 -3.1339 -1.0956 H 0 0 0 0 0 0 -3.4555 -1.8768 1.8733 H 0 0 0 0 0 0 -2.2277 -0.6723 2.1295 H 0 0 0 0 0 0 -3.6242 1.0826 1.1102 H 0 0 0 0 0 0 -4.5267 0.2788 2.3751 H 0 0 0 0 0 0 -4.1365 0.4163 -1.3754 H 0 0 0 0 0 0 -5.3645 -0.8026 -1.6540 H 0 0 0 0 0 0 -3.0435 -1.7108 -1.8676 H 0 0 0 0 0 0 -3.9610 -2.5559 -0.6434 H 0 0 0 0 0 0 -7.7284 -0.4538 1.5317 H 0 0 0 0 0 0 -6.7370 0.6258 2.4971 H 0 0 0 0 0 0 -9.5782 0.5321 2.9851 H 0 0 0 0 0 0 -11.1956 4.2544 1.5390 H 0 0 0 0 0 0 -9.1956 4.5791 0.1186 H 0 0 0 0 0 0 -5.5069 2.6082 1.1066 H 0 0 0 0 0 0 -5.2740 2.3787 -0.6169 H 0 0 0 0 0 0 -11.6711 2.8218 4.1143 H 0 0 0 0 0 0 -12.6412 2.5323 2.6803 H 0 0 0 0 0 0 -12.7835 0.8158 4.1367 H 0 0 0 0 0 0 -5.1531 -0.2058 0.3846 N 0 3 0 0 0 0 -5.5101 -1.1014 0.6856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 52 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 14 52 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02021910 > 14_S_52_24_16_15 > 59.1718 > 7.56834e-05 > 1 > 14_S_52_24_16_15 > 14_S_52_24_16_15 > ZINC02021910-442 $$$$ ZINC02022757 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 13.0961 -4.9864 4.2719 C 0 0 0 0 0 0 12.3839 -5.6516 3.2557 C 0 0 0 0 0 0 12.0900 -4.9870 2.0493 C 0 0 0 0 0 0 12.5060 -3.6520 1.8562 C 0 0 0 0 0 0 13.2241 -2.9905 2.8751 C 0 0 0 0 0 0 13.5174 -3.6566 4.0807 C 0 0 0 0 0 0 12.1811 -2.9276 0.5631 C 0 0 0 0 0 0 11.0504 -1.8895 0.7262 C 0 0 0 0 0 0 10.7636 -1.1522 -0.5929 C 0 0 0 0 0 0 9.6289 -0.1249 -0.4304 C 0 0 0 0 0 0 8.6256 -1.4568 1.3795 C 0 0 0 0 0 0 9.7407 -2.5083 1.2541 C 0 0 0 0 0 0 7.2409 0.1885 0.1252 C 0 0 0 0 0 0 5.8742 -0.5205 0.1464 C 0 0 0 0 0 0 4.6917 0.4551 0.0846 C 0 0 0 0 0 0 3.5116 -0.3287 0.0933 O 0 0 0 0 0 0 2.2936 0.3131 -0.0079 C 0 0 0 0 0 0 2.1307 1.7210 -0.0468 C 0 0 0 0 0 0 0.8444 2.2890 -0.1506 C 0 0 0 0 0 0 -0.2956 1.4650 -0.2109 C 0 0 0 0 0 0 -0.1459 0.0660 -0.1733 C 0 0 0 0 0 0 1.1437 -0.5009 -0.0788 C 0 0 0 0 0 0 1.2930 -1.9057 -0.0438 N 0 0 0 0 0 0 0.3292 -2.7808 -0.3530 C 0 0 0 0 0 0 0.5223 -3.9904 -0.2934 O 0 0 0 0 0 0 -1.0156 -2.2230 -0.8342 C 0 0 0 0 0 0 -1.3501 -0.8604 -0.1944 C 0 0 0 0 0 0 13.3268 -5.4994 5.1950 H 0 0 0 0 0 0 12.0697 -6.6755 3.4012 H 0 0 0 0 0 0 11.5482 -5.5127 1.2763 H 0 0 0 0 0 0 13.5599 -1.9728 2.7378 H 0 0 0 0 0 0 14.0723 -3.1514 4.8585 H 0 0 0 0 0 0 11.9204 -3.6604 -0.2023 H 0 0 0 0 0 0 13.0921 -2.4404 0.2109 H 0 0 0 0 0 0 11.3915 -1.1527 1.4565 H 0 0 0 0 0 0 10.5086 -1.8705 -1.3744 H 0 0 0 0 0 0 11.6676 -0.6448 -0.9357 H 0 0 0 0 0 0 9.4378 0.3451 -1.3970 H 0 0 0 0 0 0 9.9420 0.6717 0.2479 H 0 0 0 0 0 0 8.8910 -0.7265 2.1468 H 0 0 0 0 0 0 7.7197 -1.9544 1.7261 H 0 0 0 0 0 0 9.4212 -3.3213 0.5997 H 0 0 0 0 0 0 9.9075 -2.9619 2.2333 H 0 0 0 0 0 0 7.2706 0.8251 -0.7614 H 0 0 0 0 0 0 7.3401 0.8572 0.9828 H 0 0 0 0 0 0 5.7626 -1.1240 1.0474 H 0 0 0 0 0 0 5.7981 -1.2081 -0.6975 H 0 0 0 0 0 0 4.7422 1.0553 -0.8258 H 0 0 0 0 0 0 4.7082 1.1269 0.9446 H 0 0 0 0 0 0 2.9731 2.3925 0.0038 H 0 0 0 0 0 0 0.7287 3.3633 -0.1772 H 0 0 0 0 0 0 -1.2793 1.9086 -0.2780 H 0 0 0 0 0 0 2.1990 -2.2710 0.1988 H 0 0 0 0 0 0 -1.8103 -2.9445 -0.6421 H 0 0 0 0 0 0 -0.9465 -2.1123 -1.9165 H 0 0 0 0 0 0 -1.6889 -1.0064 0.8320 H 0 0 0 0 0 0 -2.1713 -0.3889 -0.7350 H 0 0 0 0 0 0 8.3856 -0.7634 0.0828 N 0 3 0 0 0 0 8.1428 -1.4787 -0.5896 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 58 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 58 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 58 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC02022757 > 38.4612 > 6.45374e-05 > 1 > ZINC02022757-443 $$$$ ZINC02023681 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.6625 3.3974 -1.1399 C 0 0 0 0 0 0 9.9762 4.7641 -1.2943 C 0 0 0 0 0 0 10.8367 6.0359 0.6491 C 0 0 0 0 0 0 10.7347 6.0794 2.1824 C 0 0 0 0 0 0 8.4752 6.2988 -0.0566 C 0 0 0 0 0 0 7.1359 5.5369 -0.0146 C 0 0 0 0 0 0 5.9300 6.4854 -0.0632 C 0 0 0 0 0 0 4.6729 5.7568 -0.0178 N 0 0 0 0 0 0 3.4234 6.2706 -0.0519 C 0 0 0 0 0 0 3.2229 7.6601 -0.1412 C 0 0 0 0 0 0 1.9168 8.1777 -0.1755 C 0 0 0 0 0 0 0.8224 7.3685 -0.1244 N 0 3 0 0 0 0 0.9854 6.0059 -0.0368 C 0 0 0 0 0 0 2.2849 5.4286 0.0013 C 0 0 0 0 0 0 2.4018 4.0185 0.0918 C 0 0 0 0 0 0 1.2546 3.2007 0.1434 C 0 0 0 0 0 0 1.3834 1.7985 0.2335 C 0 0 0 0 0 0 0.2346 0.9849 0.2848 C 0 0 0 0 0 0 -1.0461 1.5690 0.2464 C 0 0 0 0 0 0 -1.1806 2.9678 0.1565 C 0 0 0 0 0 0 -0.0335 3.7861 0.1049 C 0 0 0 0 0 0 -0.1637 5.1846 0.0150 C 0 0 0 0 0 0 -0.3431 7.9100 -0.1602 O 0 5 0 0 0 0 11.6272 3.4643 -0.6363 H 0 0 0 0 0 0 10.0412 2.6934 -0.5843 H 0 0 0 0 0 0 10.8492 2.9531 -2.1192 H 0 0 0 0 0 0 9.0667 4.6087 -1.8762 H 0 0 0 0 0 0 10.5951 5.4389 -1.8895 H 0 0 0 0 0 0 11.7460 5.4879 0.3986 H 0 0 0 0 0 0 10.9765 7.0406 0.2447 H 0 0 0 0 0 0 9.8935 6.6776 2.5335 H 0 0 0 0 0 0 10.6381 5.0801 2.6093 H 0 0 0 0 0 0 11.6357 6.5223 2.6105 H 0 0 0 0 0 0 8.5395 6.9175 -0.9542 H 0 0 0 0 0 0 8.4839 6.9958 0.7825 H 0 0 0 0 0 0 7.0823 4.9411 0.8983 H 0 0 0 0 0 0 7.0643 4.8379 -0.8487 H 0 0 0 0 0 0 5.9585 7.0823 -0.9770 H 0 0 0 0 0 0 5.9637 7.1817 0.7772 H 0 0 0 0 0 0 4.7122 4.7500 0.0537 H 0 0 0 0 0 0 4.0473 8.3532 -0.1848 H 0 0 0 0 0 0 1.6751 9.2282 -0.2431 H 0 0 0 0 0 0 3.3683 3.5430 0.1228 H 0 0 0 0 0 0 2.3588 1.3362 0.2639 H 0 0 0 0 0 0 0.3335 -0.0890 0.3538 H 0 0 0 0 0 0 -1.9274 0.9445 0.2858 H 0 0 0 0 0 0 -2.1676 3.4078 0.1276 H 0 0 0 0 0 0 -1.1478 5.6317 -0.0144 H 0 0 0 0 0 0 9.6520 5.3873 0.0198 N 0 3 0 0 0 0 9.3866 4.6301 0.6349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 49 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 22 48 1 0 0 0 49 50 1 0 0 0 M CHG 3 12 1 23 -1 49 1 M END > ZINC02023681 > 47.8306 > 9.5955e-05 > 1 > ZINC02023681-444 $$$$ ZINC02023758 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.3910 4.0850 5.8685 C 0 0 0 0 0 0 -3.8433 3.7964 7.1333 C 0 0 0 0 0 0 -2.6608 3.0382 7.2334 C 0 0 0 0 0 0 -2.0233 2.5665 6.0672 C 0 0 0 0 0 0 -0.8409 1.8082 6.1591 C 0 0 0 0 0 0 -0.1877 1.3270 5.0063 C 0 0 0 0 0 0 -0.7425 1.6184 3.7271 C 0 0 0 0 0 0 -1.9325 2.3825 3.6351 C 0 0 0 0 0 0 -2.5726 2.8557 4.7968 C 0 0 0 0 0 0 -3.7572 3.6157 4.7012 C 0 0 0 0 0 0 -0.0754 1.1280 2.5760 C 0 0 0 0 0 0 1.1022 0.3779 2.7466 C 0 0 0 0 0 0 1.5684 0.1449 4.0496 C 0 0 0 0 0 0 0.9428 0.6055 5.1451 N 0 0 0 0 0 0 -0.5552 1.3711 1.3326 N 0 0 0 0 0 0 0.0138 0.9260 0.0712 C 0 0 0 0 0 0 -0.7799 1.4510 -1.1335 C 0 0 0 0 0 0 -0.1661 0.9913 -2.4699 C 0 0 0 0 0 0 -2.2097 1.0409 -3.8924 C 0 0 0 0 0 0 -2.8511 1.6711 -5.1434 C 0 0 0 0 0 0 -1.9944 1.4598 -6.2562 O 0 0 0 0 0 0 -0.7259 2.0796 -6.1041 C 0 0 0 0 0 0 -0.0152 1.4578 -4.8874 C 0 0 0 0 0 0 -5.2986 4.6671 5.7957 H 0 0 0 0 0 0 -4.3297 4.1565 8.0287 H 0 0 0 0 0 0 -2.2474 2.8214 8.2082 H 0 0 0 0 0 0 -0.4189 1.5861 7.1284 H 0 0 0 0 0 0 -2.3692 2.6167 2.6785 H 0 0 0 0 0 0 -4.1879 3.8441 3.7378 H 0 0 0 0 0 0 1.6595 -0.0267 1.9180 H 0 0 0 0 0 0 2.4689 -0.4277 4.2159 H 0 0 0 0 0 0 -1.4287 1.8749 1.3153 H 0 0 0 0 0 0 0.0363 -0.1656 0.0632 H 0 0 0 0 0 0 1.0495 1.2672 0.0159 H 0 0 0 0 0 0 -1.8100 1.1040 -1.0479 H 0 0 0 0 0 0 -0.8067 2.5413 -1.0949 H 0 0 0 0 0 0 0.8847 1.2884 -2.4772 H 0 0 0 0 0 0 -0.1736 -0.0987 -2.5367 H 0 0 0 0 0 0 -2.1617 -0.0429 -4.0174 H 0 0 0 0 0 0 -2.8547 1.2293 -3.0338 H 0 0 0 0 0 0 -3.0341 2.7378 -5.0018 H 0 0 0 0 0 0 -3.8173 1.2075 -5.3468 H 0 0 0 0 0 0 -0.8399 3.1592 -5.9905 H 0 0 0 0 0 0 -0.1397 1.9152 -7.0093 H 0 0 0 0 0 0 0.9505 1.9461 -4.7436 H 0 0 0 0 0 0 0.1920 0.4044 -5.0880 H 0 0 0 0 0 0 -0.8423 1.5811 -3.6575 N 0 3 0 0 0 0 -0.9361 2.5719 -3.4749 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02023758 > 31.0566 > 0.000102976 > 1 > ZINC02023758-445 $$$$ ZINC02025522 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -9.6186 4.0956 -2.3242 C 0 0 0 0 0 0 -9.9523 4.8566 -1.0270 C 0 0 0 0 0 0 -10.9203 2.9742 0.3170 C 0 0 0 0 0 0 -12.3514 3.5329 0.3921 C 0 0 0 0 0 0 -8.5102 3.4897 0.5178 C 0 0 0 0 0 0 -7.4177 4.5694 0.7029 C 0 0 0 0 0 0 -6.0718 3.9736 1.1573 C 0 0 0 0 0 0 -4.9675 5.0313 1.3302 C 0 0 0 0 0 0 -3.7136 4.4241 1.7561 N 0 0 0 0 0 0 -2.5260 5.0223 2.0060 C 0 0 0 0 0 0 -2.3810 6.4215 1.8677 C 0 0 0 0 0 0 -1.1357 7.0271 2.1323 C 0 0 0 0 0 0 -0.1627 4.9266 2.6666 C 0 0 0 0 0 0 -1.3953 4.2614 2.4130 C 0 0 0 0 0 0 -1.4533 2.8553 2.5760 C 0 0 0 0 0 0 -0.3132 2.1316 2.9809 C 0 0 0 0 0 0 -0.3831 0.7318 3.1398 C 0 0 0 0 0 0 0.7557 0.0091 3.5441 C 0 0 0 0 0 0 1.9676 0.6813 3.7911 C 0 0 0 0 0 0 2.0448 2.0783 3.6346 C 0 0 0 0 0 0 0.9068 2.8073 3.2296 C 0 0 0 0 0 0 0.9786 4.2046 3.0716 C 0 0 0 0 0 0 -9.7098 4.7617 -3.1839 H 0 0 0 0 0 0 -8.5983 3.7122 -2.3346 H 0 0 0 0 0 0 -10.2980 3.2624 -2.5052 H 0 0 0 0 0 0 -10.9469 5.2938 -1.1170 H 0 0 0 0 0 0 -9.2916 5.7191 -0.9383 H 0 0 0 0 0 0 -10.8356 2.2639 -0.5069 H 0 0 0 0 0 0 -10.7551 2.3923 1.2257 H 0 0 0 0 0 0 -12.4643 4.2675 1.1906 H 0 0 0 0 0 0 -12.6729 3.9914 -0.5435 H 0 0 0 0 0 0 -13.0602 2.7285 0.5972 H 0 0 0 0 0 0 -8.2112 2.7779 -0.2536 H 0 0 0 0 0 0 -8.5667 2.9136 1.4435 H 0 0 0 0 0 0 -7.7446 5.3084 1.4363 H 0 0 0 0 0 0 -7.2519 5.1062 -0.2319 H 0 0 0 0 0 0 -5.7462 3.2285 0.4286 H 0 0 0 0 0 0 -6.2129 3.4420 2.1004 H 0 0 0 0 0 0 -5.2759 5.7735 2.0691 H 0 0 0 0 0 0 -4.8081 5.5595 0.3881 H 0 0 0 0 0 0 -3.7303 3.4200 1.8768 H 0 0 0 0 0 0 -3.2120 7.0407 1.5610 H 0 0 0 0 0 0 -0.9533 8.0915 2.0469 H 0 0 0 0 0 0 -2.3661 2.3088 2.3951 H 0 0 0 0 0 0 -1.3040 0.1973 2.9551 H 0 0 0 0 0 0 0.7023 -1.0641 3.6660 H 0 0 0 0 0 0 2.8398 0.1220 4.1015 H 0 0 0 0 0 0 2.9847 2.5759 3.8291 H 0 0 0 0 0 0 1.9155 4.7081 3.2645 H 0 0 0 0 0 0 -9.8703 4.0306 0.2169 N 0 3 0 0 0 0 -10.0796 4.6664 0.9755 H 0 0 0 0 0 0 -0.0872 6.2673 2.5167 N 0 3 0 0 0 0 0.8098 6.7225 2.7048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 50 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 52 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 13 52 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 22 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC02025522 > 105.601 > 6.01972e-05 > 1 > ZINC02025522-446 $$$$ ZINC02032246 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.1614 3.9663 -2.2267 C 0 0 0 0 0 0 -3.7130 3.6708 -1.8570 C 0 0 0 0 0 0 -2.8215 3.8834 -2.6847 O 0 0 0 0 0 0 -3.4327 3.1326 -0.4971 C 0 0 0 0 0 0 -4.4472 2.8962 0.4562 C 0 0 0 0 0 0 -4.1094 2.3930 1.7266 C 0 0 0 0 0 0 -2.7669 2.1265 2.0600 C 0 0 0 0 0 0 -1.7294 2.3453 1.1180 C 0 0 0 0 0 0 -2.0948 2.8493 -0.1529 C 0 0 0 0 0 0 -0.4278 2.0543 1.4149 N 0 0 0 0 0 0 0.1031 2.1235 2.6711 C 0 0 0 0 0 0 1.4725 2.4282 2.8773 C 0 0 0 0 0 0 2.0270 2.4609 4.1714 C 0 0 0 0 0 0 1.2222 2.1868 5.2901 C 0 0 0 0 0 0 -0.1396 1.8905 5.1090 C 0 0 0 0 0 0 -0.6985 1.8666 3.8165 C 0 0 0 0 0 0 -2.4210 1.5145 3.6745 S 0 0 0 0 0 0 0.4111 1.5058 0.3389 C 0 0 0 0 0 0 1.1426 2.5867 -0.4937 C 0 0 0 0 0 0 1.1712 2.2458 -1.9980 C 0 0 0 0 0 0 0.4511 4.3574 -3.0891 C 0 0 0 0 0 0 0.9352 5.6066 -3.8459 C 0 0 0 0 0 0 1.6229 5.2246 -5.1647 C 0 0 0 0 0 0 2.7368 4.2009 -4.8998 C 0 0 0 0 0 0 2.2124 2.9854 -4.1171 C 0 0 0 0 0 0 2.2204 6.3686 -5.7235 O 0 0 0 0 0 0 -5.5806 4.7153 -1.5551 H 0 0 0 0 0 0 -5.2218 4.3482 -3.2457 H 0 0 0 0 0 0 -5.7631 3.0597 -2.1647 H 0 0 0 0 0 0 -5.4868 3.0950 0.2378 H 0 0 0 0 0 0 -4.8844 2.2148 2.4585 H 0 0 0 0 0 0 -1.3485 3.0341 -0.8999 H 0 0 0 0 0 0 2.1279 2.6466 2.0534 H 0 0 0 0 0 0 3.0734 2.6943 4.3081 H 0 0 0 0 0 0 1.6441 2.2077 6.2853 H 0 0 0 0 0 0 -0.7639 1.6865 5.9669 H 0 0 0 0 0 0 -0.2269 0.8943 -0.3022 H 0 0 0 0 0 0 1.1333 0.7963 0.7487 H 0 0 0 0 0 0 0.6770 3.5566 -0.3210 H 0 0 0 0 0 0 2.1647 2.7004 -0.1324 H 0 0 0 0 0 0 1.8649 1.4144 -2.1375 H 0 0 0 0 0 0 0.1984 1.8812 -2.3346 H 0 0 0 0 0 0 -0.3323 3.8612 -3.6653 H 0 0 0 0 0 0 -0.0086 4.6710 -2.1515 H 0 0 0 0 0 0 1.6237 6.1729 -3.2155 H 0 0 0 0 0 0 0.0900 6.2691 -4.0417 H 0 0 0 0 0 0 0.8974 4.8152 -5.8713 H 0 0 0 0 0 0 3.5504 4.6721 -4.3446 H 0 0 0 0 0 0 3.1714 3.8747 -5.8467 H 0 0 0 0 0 0 3.0458 2.3102 -3.9153 H 0 0 0 0 0 0 1.4969 2.4291 -4.7261 H 0 0 0 0 0 0 1.5675 6.9226 -6.1331 H 0 0 0 0 0 0 1.5724 3.4050 -2.8404 N 0 3 0 0 0 0 2.2822 3.9074 -2.3234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 53 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02032246 > 60.2491 > 7.85266e-05 > 1 > ZINC02032246-447 $$$$ ZINC02035728 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.5216 -2.7608 6.5153 C 0 0 0 0 0 0 -1.2137 -1.3593 5.9467 C 0 0 2 0 0 0 -2.1611 -0.8159 5.9229 H 0 0 0 0 0 0 -0.7374 -1.4491 4.4797 C 0 0 0 0 0 0 -0.7001 -0.0953 3.7558 C 0 0 0 0 0 0 -0.2760 -0.2970 2.4253 O 0 0 0 0 0 0 -0.1735 0.7671 1.6002 C 0 0 0 0 0 0 -0.3811 1.9259 1.9674 O 0 0 0 0 0 0 0.1464 0.3543 0.1299 C 0 0 0 0 0 0 0.6066 1.5026 -0.8117 C 0 0 0 0 0 0 0.4341 1.3600 -2.2119 C 0 0 0 0 0 0 0.8655 2.3564 -3.1082 C 0 0 0 0 0 0 1.5005 3.5125 -2.6230 C 0 0 0 0 0 0 1.7142 3.6609 -1.2417 C 0 0 0 0 0 0 1.2817 2.6625 -0.3472 C 0 0 0 0 0 0 -1.1643 -0.2627 -0.3971 C 0 0 0 0 0 0 -2.3042 0.5516 -0.6098 C 0 0 0 0 0 0 -3.5068 -0.0032 -1.0880 C 0 0 0 0 0 0 -3.5868 -1.3814 -1.3598 C 0 0 0 0 0 0 -2.4627 -2.2025 -1.1544 C 0 0 0 0 0 0 -1.2595 -1.6475 -0.6764 C 0 0 0 0 0 0 1.1638 -0.6636 0.1675 O 0 0 0 0 0 0 2.4858 -0.2839 0.5435 C 0 0 0 0 0 0 -0.9137 -0.0151 8.0192 C 0 0 0 0 0 0 1.0104 -1.2637 7.1262 C 0 0 0 0 0 0 -1.8896 -2.7219 7.5408 H 0 0 0 0 0 0 -2.2981 -3.2518 5.9260 H 0 0 0 0 0 0 -0.6523 -3.4192 6.4936 H 0 0 0 0 0 0 -1.4232 -2.0945 3.9268 H 0 0 0 0 0 0 0.2341 -1.9380 4.4047 H 0 0 0 0 0 0 -0.0142 0.5914 4.2535 H 0 0 0 0 0 0 -1.6897 0.3652 3.7573 H 0 0 0 0 0 0 -0.0327 0.4732 -2.6165 H 0 0 0 0 0 0 0.7136 2.2290 -4.1706 H 0 0 0 0 0 0 1.8336 4.2773 -3.3104 H 0 0 0 0 0 0 2.2177 4.5410 -0.8680 H 0 0 0 0 0 0 1.4929 2.8069 0.7005 H 0 0 0 0 0 0 -2.2529 1.6141 -0.4153 H 0 0 0 0 0 0 -4.3661 0.6308 -1.2546 H 0 0 0 0 0 0 -4.5072 -1.8069 -1.7341 H 0 0 0 0 0 0 -2.5205 -3.2596 -1.3715 H 0 0 0 0 0 0 -0.4082 -2.2969 -0.5332 H 0 0 0 0 0 0 3.1035 -1.1789 0.6159 H 0 0 0 0 0 0 2.9480 0.3619 -0.2036 H 0 0 0 0 0 0 2.5212 0.2177 1.5104 H 0 0 0 0 0 0 -1.2164 -0.7989 8.7151 H 0 0 0 0 0 0 -0.2304 0.6514 8.5482 H 0 0 0 0 0 0 -1.7990 0.5695 7.7632 H 0 0 0 0 0 0 1.5186 -1.6204 6.2302 H 0 0 0 0 0 0 1.6961 -0.5792 7.6285 H 0 0 0 0 0 0 0.8572 -2.1157 7.7904 H 0 0 0 0 0 0 -0.2687 -0.5772 6.8054 N 0 3 0 0 0 0 -0.0108 0.2339 6.2584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 22 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 52 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02035728 > 2_R_52_4_1_3 > 83.4042 > 4.67987e-05 > 1 > 2_R_52_4_1_3 > 2_R_52_4_1_3 > ZINC02035728-448 $$$$ ZINC02039089 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.7525 -1.8949 -2.2140 C 0 0 0 0 0 0 -3.7431 -1.6860 -1.0789 C 0 0 0 0 0 0 -3.1118 -3.0110 -0.6060 C 0 0 0 0 0 0 -2.1003 -2.8902 0.5713 C 0 0 1 0 0 0 -2.8089 -2.5739 1.9014 C 0 0 0 0 0 0 -3.3741 -3.9195 2.3587 C 0 0 0 0 0 0 -1.5049 -4.2765 0.9092 C 0 0 0 0 0 0 -3.0590 -6.1813 1.3314 C 0 0 0 0 0 0 -3.8018 -6.9832 2.4156 C 0 0 0 0 0 0 -4.4112 -8.2440 1.8403 C 0 0 0 0 0 0 -5.7086 -8.2157 1.2856 C 0 0 0 0 0 0 -6.2673 -9.3838 0.7327 C 0 0 0 0 0 0 -5.5339 -10.5858 0.7323 C 0 0 0 0 0 0 -4.2407 -10.6184 1.2885 C 0 0 0 0 0 0 -3.6802 -9.4513 1.8420 C 0 0 0 0 0 0 -6.0636 -11.6941 0.2023 N 0 0 0 0 0 0 -0.9958 -1.8978 0.1900 C 0 0 0 0 0 0 -0.9715 -0.5829 0.7107 C 0 0 0 0 0 0 0.0500 0.3103 0.3389 C 0 0 0 0 0 0 1.0547 -0.0922 -0.5601 C 0 0 0 0 0 0 1.0388 -1.3978 -1.1054 C 0 0 0 0 0 0 0.0107 -2.2817 -0.7265 C 0 0 0 0 0 0 1.9704 -1.8814 -1.9961 O 0 0 0 0 0 0 2.9896 -0.9984 -2.4447 C 0 0 0 0 0 0 -4.2821 -2.3518 -3.0857 H 0 0 0 0 0 0 -5.5802 -2.5337 -1.9046 H 0 0 0 0 0 0 -5.1761 -0.9424 -2.5354 H 0 0 0 0 0 0 -4.2450 -1.1807 -0.2541 H 0 0 0 0 0 0 -2.9685 -1.0017 -1.4289 H 0 0 0 0 0 0 -2.6016 -3.4518 -1.4646 H 0 0 0 0 0 0 -3.9139 -3.7060 -0.3615 H 0 0 0 0 0 0 -2.0802 -2.2397 2.6430 H 0 0 0 0 0 0 -3.5687 -1.7950 1.8289 H 0 0 0 0 0 0 -3.4885 -3.9685 3.4429 H 0 0 0 0 0 0 -4.3646 -4.0622 1.9220 H 0 0 0 0 0 0 -1.2880 -4.8715 0.0199 H 0 0 0 0 0 0 -0.5553 -4.1473 1.4331 H 0 0 0 0 0 0 -3.7390 -5.9338 0.5141 H 0 0 0 0 0 0 -2.2847 -6.8201 0.9016 H 0 0 0 0 0 0 -3.1250 -7.2588 3.2261 H 0 0 0 0 0 0 -4.6004 -6.3935 2.8682 H 0 0 0 0 0 0 -6.2909 -7.3059 1.2775 H 0 0 0 0 0 0 -7.2615 -9.3497 0.3099 H 0 0 0 0 0 0 -3.6709 -11.5368 1.2948 H 0 0 0 0 0 0 -2.6878 -9.5010 2.2658 H 0 0 0 0 0 0 -5.6086 -12.5914 0.2971 H 0 0 0 0 0 0 -7.0298 -11.7264 -0.0921 H 0 0 0 0 0 0 -1.7348 -0.2294 1.3881 H 0 0 0 0 0 0 0.0626 1.3144 0.7393 H 0 0 0 0 0 0 1.8210 0.6222 -0.8216 H 0 0 0 0 0 0 0.0095 -3.2652 -1.1716 H 0 0 0 0 0 0 2.5698 -0.1281 -2.9512 H 0 0 0 0 0 0 3.6217 -0.6666 -1.6199 H 0 0 0 0 0 0 3.6279 -1.5181 -3.1593 H 0 0 0 0 0 0 -2.4258 -4.9466 1.8622 N 0 3 2 0 0 0 -1.8470 -5.2267 2.6428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 55 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 55 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02039089 > 4_S_7_17_5_3 > 55_R_7_6_8_56 > 56.1722 > 5.80432e-05 > 1 > 4_S_7_17_5_3 > 55_R_7_6_8_56 > 4_S_7_17_5_3 > 55_R_7_6_8_56 > ZINC02039089-449 $$$$ ZINC02049848 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.1418 6.6822 -3.6256 C 0 0 0 0 0 0 3.9218 5.5216 -3.4473 C 0 0 0 0 0 0 3.7865 4.7544 -2.2733 C 0 0 0 0 0 0 2.8711 5.1558 -1.2827 C 0 0 0 0 0 0 2.0875 6.3101 -1.4564 C 0 0 0 0 0 0 2.2244 7.0784 -2.6317 C 0 0 0 0 0 0 1.1048 6.7047 -0.3698 C 0 0 0 0 0 0 -0.1674 5.8517 -0.3798 C 0 0 0 0 0 0 -1.2397 6.4552 -0.4451 O 0 0 0 0 0 0 -0.1047 4.3455 -0.3174 C 0 0 0 0 0 0 -1.3356 3.6662 -0.4994 C 0 0 0 0 0 0 -1.4231 2.2621 -0.4706 C 0 0 0 0 0 0 -0.2660 1.4820 -0.2528 C 0 0 0 0 0 0 0.9610 2.1428 -0.0673 C 0 0 0 0 0 0 1.0593 3.5493 -0.0913 C 0 0 0 0 0 0 2.6731 4.2152 0.1869 S 0 0 0 0 0 0 -0.2514 0.1044 -0.2058 O 0 0 0 0 0 0 -1.4801 -0.5884 -0.3417 C 0 0 0 0 0 0 -1.1696 -2.0849 -0.2134 C 0 0 0 0 0 0 -2.4253 -2.9681 -0.3297 C 0 0 0 0 0 0 -1.4238 -5.0592 -1.2391 C 0 0 0 0 0 0 -1.0498 -6.5151 -0.9081 C 0 0 0 0 0 0 -2.2868 -7.3287 -0.5057 C 0 0 0 0 0 0 -3.0284 -6.6296 0.6410 C 0 0 0 0 0 0 -3.3638 -5.1721 0.2781 C 0 0 0 0 0 0 3.2492 7.2712 -4.5258 H 0 0 0 0 0 0 4.6266 5.2222 -4.2097 H 0 0 0 0 0 0 4.3854 3.8668 -2.1318 H 0 0 0 0 0 0 1.6301 7.9696 -2.7768 H 0 0 0 0 0 0 0.8237 7.7485 -0.5088 H 0 0 0 0 0 0 1.5747 6.6465 0.6116 H 0 0 0 0 0 0 -2.2438 4.2282 -0.6712 H 0 0 0 0 0 0 -2.3940 1.8158 -0.6206 H 0 0 0 0 0 0 1.8521 1.5571 0.1052 H 0 0 0 0 0 0 -2.1784 -0.2785 0.4380 H 0 0 0 0 0 0 -1.9296 -0.3770 -1.3137 H 0 0 0 0 0 0 -0.4393 -2.3413 -0.9810 H 0 0 0 0 0 0 -0.6808 -2.2543 0.7475 H 0 0 0 0 0 0 -3.1438 -2.6227 0.4163 H 0 0 0 0 0 0 -2.9047 -2.8281 -1.3007 H 0 0 0 0 0 0 -2.0491 -5.0314 -2.1339 H 0 0 0 0 0 0 -0.5112 -4.5144 -1.4817 H 0 0 0 0 0 0 -0.3129 -6.5404 -0.1031 H 0 0 0 0 0 0 -0.5680 -6.9806 -1.7702 H 0 0 0 0 0 0 -1.9948 -8.3375 -0.2075 H 0 0 0 0 0 0 -2.9517 -7.4455 -1.3637 H 0 0 0 0 0 0 -2.4215 -6.6621 1.5477 H 0 0 0 0 0 0 -3.9447 -7.1758 0.8736 H 0 0 0 0 0 0 -3.8496 -4.6986 1.1333 H 0 0 0 0 0 0 -4.0836 -5.1487 -0.5428 H 0 0 0 0 0 0 -2.1405 -4.4120 -0.1029 N 0 3 0 0 0 0 -1.5242 -4.4634 0.6973 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02049848 > 69.0071 > 9.00201e-05 > 1 > ZINC02049848-450 $$$$ ZINC02073306 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.5207 -2.1153 -0.0675 C 0 0 0 0 0 0 1.2264 -0.6243 -0.0625 C 0 0 0 0 0 0 2.3142 0.2747 -0.0389 C 0 0 0 0 0 0 2.1161 1.6682 -0.0329 C 0 0 0 0 0 0 0.7922 2.1660 -0.0513 C 0 0 0 0 0 0 -0.2979 1.2773 -0.0749 C 0 0 0 0 0 0 -0.1005 -0.1208 -0.0807 C 0 0 0 0 0 0 -1.3259 -1.0375 -0.1063 C 0 0 0 0 0 0 -2.1885 -0.8560 1.1522 C 0 0 0 0 0 0 -2.1480 -0.8394 -1.3891 C 0 0 0 0 0 0 3.2446 2.4586 -0.0087 O 0 0 0 0 0 0 3.0788 3.8663 -0.0120 C 0 0 0 0 0 0 4.4926 4.4623 0.0137 C 0 0 1 0 0 0 5.1087 3.9547 -0.7314 H 0 0 0 0 0 0 4.5181 5.9835 -0.2126 C 0 0 0 0 0 0 5.7707 7.9232 0.7245 C 0 0 0 0 0 0 7.0427 8.2505 1.5175 C 0 0 0 0 0 0 8.3021 7.8587 0.7673 C 0 0 0 0 0 0 9.5412 8.4073 1.1572 C 0 0 0 0 0 0 10.7224 8.0287 0.4928 C 0 0 0 0 0 0 10.6706 7.0978 -0.5608 C 0 0 0 0 0 0 9.4367 6.5457 -0.9533 C 0 0 0 0 0 0 8.2468 6.9213 -0.2940 C 0 0 0 0 0 0 6.9229 6.3267 -0.7553 C 0 0 0 0 0 0 5.0448 4.2532 1.3006 O 0 0 0 0 0 0 1.1123 -2.5832 -0.9638 H 0 0 0 0 0 0 2.5926 -2.3140 -0.0516 H 0 0 0 0 0 0 1.0839 -2.5947 0.8091 H 0 0 0 0 0 0 3.3239 -0.1086 -0.0254 H 0 0 0 0 0 0 0.5761 3.2224 -0.0474 H 0 0 0 0 0 0 -1.3009 1.6781 -0.0882 H 0 0 0 0 0 0 -1.0089 -2.0783 -0.1080 H 0 0 0 0 0 0 -2.5972 0.1517 1.2256 H 0 0 0 0 0 0 -3.0283 -1.5515 1.1553 H 0 0 0 0 0 0 -1.6046 -1.0442 2.0537 H 0 0 0 0 0 0 -1.5357 -1.0160 -2.2740 H 0 0 0 0 0 0 -2.9871 -1.5347 -1.4280 H 0 0 0 0 0 0 -2.5544 0.1692 -1.4623 H 0 0 0 0 0 0 2.5627 4.1706 -0.9245 H 0 0 0 0 0 0 2.4920 4.2041 0.8447 H 0 0 0 0 0 0 4.3027 6.2401 -1.2515 H 0 0 0 0 0 0 3.7213 6.4276 0.3869 H 0 0 0 0 0 0 5.6642 8.6073 -0.1197 H 0 0 0 0 0 0 4.9052 8.0779 1.3708 H 0 0 0 0 0 0 7.0399 7.7252 2.4742 H 0 0 0 0 0 0 7.0725 9.3167 1.7500 H 0 0 0 0 0 0 9.5990 9.1177 1.9708 H 0 0 0 0 0 0 11.6717 8.4506 0.7935 H 0 0 0 0 0 0 11.5812 6.8096 -1.0681 H 0 0 0 0 0 0 9.4178 5.8359 -1.7688 H 0 0 0 0 0 0 7.0661 5.2611 -0.9405 H 0 0 0 0 0 0 6.6601 6.7877 -1.7090 H 0 0 0 0 0 0 4.8543 3.3491 1.5451 H 0 0 0 0 0 0 5.8270 6.5278 0.2265 N 0 3 2 0 0 0 6.0410 5.9291 1.0219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 54 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02073306 > 13_R_25_12_15_14 > 54_R_15_24_16_55 > 21.4512 > 5.37626e-05 > 1 > 13_R_25_12_15_14 > 54_R_15_24_16_55 > 13_R_25_12_15_14 > 54_R_15_24_16_55 > ZINC02073306-451 $$$$ ZINC02087707 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 5.8099 3.7154 2.8482 C 0 0 0 0 0 0 4.5649 3.3084 2.0870 C 0 0 0 0 0 0 3.7049 2.3237 2.6108 C 0 0 0 0 0 0 2.5481 1.9374 1.9044 C 0 0 0 0 0 0 2.2167 2.5203 0.6564 C 0 0 0 0 0 0 3.1106 3.5060 0.1508 C 0 0 0 0 0 0 4.2651 3.9016 0.8463 C 0 0 0 0 0 0 2.5817 3.8975 -1.0586 N 0 0 0 0 0 0 3.0131 4.5727 -1.6758 H 0 0 0 0 0 0 1.4127 3.2112 -1.3458 C 0 0 0 0 0 0 1.1308 2.3696 -0.2835 C 0 0 0 0 0 0 -0.0010 1.4592 -0.1452 C 0 0 0 0 0 0 0.0041 0.4509 0.5576 O 0 0 0 0 0 0 -1.3007 1.8524 -0.8699 C 0 0 0 0 0 0 -2.6892 -0.2510 -0.6542 C 0 0 0 0 0 0 -4.0942 -0.7550 -0.2470 C 0 0 1 0 0 0 -4.1165 -1.8331 -0.4207 H 0 0 0 0 0 0 -4.3579 -0.4980 1.2366 C 0 0 0 0 0 0 -4.2675 1.0148 1.4463 C 0 0 1 0 0 0 -4.4673 1.2180 2.5009 H 0 0 0 0 0 0 -2.8378 1.4889 1.1067 C 0 0 0 0 0 0 -5.3127 1.7581 0.6117 C 0 0 0 0 0 0 -5.8688 2.9027 1.0512 C 0 0 0 0 0 0 -6.8243 3.5907 0.2188 C 0 0 0 0 0 0 -7.1415 3.1047 -0.9948 C 0 0 0 0 0 0 -6.5513 1.8674 -1.5019 C 0 0 0 0 0 0 -6.8026 1.4364 -2.6248 O 0 0 0 0 0 0 -5.6849 1.2185 -0.6588 N 0 0 0 0 0 0 -5.2262 -0.1278 -1.0838 C 0 0 0 0 0 0 0.7220 3.4573 -2.6531 C 0 0 0 0 0 0 6.6509 3.0840 2.5605 H 0 0 0 0 0 0 6.0738 4.7532 2.6426 H 0 0 0 0 0 0 5.6599 3.6159 3.9237 H 0 0 0 0 0 0 3.9343 1.8557 3.5590 H 0 0 0 0 0 0 1.9107 1.1746 2.3257 H 0 0 0 0 0 0 4.9225 4.6508 0.4306 H 0 0 0 0 0 0 -1.4229 2.9332 -0.7943 H 0 0 0 0 0 0 -1.2052 1.6081 -1.9274 H 0 0 0 0 0 0 -2.5330 -0.4065 -1.7231 H 0 0 0 0 0 0 -1.9427 -0.8612 -0.1447 H 0 0 0 0 0 0 -3.6317 -1.0240 1.8598 H 0 0 0 0 0 0 -5.3420 -0.8719 1.5276 H 0 0 0 0 0 0 -2.1287 1.0045 1.7801 H 0 0 0 0 0 0 -2.7542 2.5621 1.2881 H 0 0 0 0 0 0 -5.6044 3.3201 2.0144 H 0 0 0 0 0 0 -7.2910 4.5012 0.5702 H 0 0 0 0 0 0 -7.8613 3.6250 -1.6106 H 0 0 0 0 0 0 -4.9363 -0.1304 -2.1370 H 0 0 0 0 0 0 -6.0981 -0.7836 -1.0254 H 0 0 0 0 0 0 -0.2081 4.0091 -2.5169 H 0 0 0 0 0 0 1.3479 4.0491 -3.3232 H 0 0 0 0 0 0 0.5078 2.5223 -3.1713 H 0 0 0 0 0 0 -2.5229 1.1909 -0.3176 N 0 3 1 0 0 0 -3.2795 1.6350 -0.8160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02087707 > 16_S_15_29_18_17 > 19_S_22_21_18_20 > 53_S_14_21_15_54 > 62.7266 > 0.000108995 > 1 > 16_S_15_29_18_17 > 19_S_22_21_18_20 > 53_S_14_21_15_54 > 16_S_15_29_18_17 > 19_S_22_21_18_20 > 53_S_14_21_15_54 > ZINC02087707-452 $$$$ ZINC02087738 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -3.7416 6.2007 -3.2117 C 0 0 0 0 0 0 -5.0754 5.5268 -2.8285 C 0 0 1 0 0 0 -5.4229 6.0036 -1.9097 H 0 0 0 0 0 0 -6.2029 5.7415 -3.8672 C 0 0 2 0 0 0 -5.8693 5.4452 -4.8634 H 0 0 0 0 0 0 -6.6543 7.1888 -3.9464 C 0 0 0 0 0 0 -7.5182 7.7240 -2.9643 C 0 0 0 0 0 0 -7.9307 9.0683 -3.0394 C 0 0 0 0 0 0 -7.4843 9.8842 -4.0958 C 0 0 0 0 0 0 -6.6266 9.3559 -5.0788 C 0 0 0 0 0 0 -6.2130 8.0118 -5.0059 C 0 0 0 0 0 0 -7.2571 4.8693 -3.5048 O 0 0 0 0 0 0 -4.5358 3.7717 -1.1521 C 0 0 0 0 0 0 -4.2150 3.2833 -3.5953 C 0 0 0 0 0 0 -4.4923 1.7558 -3.5440 C 0 0 1 0 0 0 -5.4362 1.5465 -3.0399 H 0 0 0 0 0 0 -4.4581 1.0089 -4.8835 C 0 0 1 0 0 0 -4.9847 0.0657 -4.7104 H 0 0 0 0 0 0 -5.0487 1.6042 -6.1675 C 0 0 0 0 0 0 -4.9234 0.5638 -7.3104 C 0 0 1 0 0 0 -5.5552 -0.2816 -7.0296 H 0 0 0 0 0 0 -5.4871 1.1306 -8.6098 C 0 0 0 0 0 0 -6.6589 0.7243 -9.1254 C 0 0 0 0 0 0 -4.6119 2.1595 -9.3049 C 0 0 0 0 0 0 -3.1890 1.6224 -9.5131 C 0 0 0 0 0 0 -2.5801 1.0813 -8.2064 C 0 0 0 0 0 0 -3.4656 0.0114 -7.5069 C 0 0 1 0 0 0 -2.8308 -0.4010 -6.1429 C 0 0 0 0 0 0 -2.9857 0.7008 -5.0891 C 0 0 2 0 0 0 -2.4475 1.5968 -5.3990 H 0 0 0 0 0 0 -2.5807 0.4002 -3.7692 O 0 0 0 0 0 0 -3.3429 1.0121 -2.8538 C 0 0 0 0 0 0 -3.1600 1.0391 -1.6422 O 0 0 0 0 0 0 -3.5088 -1.2635 -8.3816 C 0 0 0 0 0 0 -3.3697 5.8704 -4.1818 H 0 0 0 0 0 0 -3.8617 7.2837 -3.2716 H 0 0 0 0 0 0 -2.9662 6.0116 -2.4686 H 0 0 0 0 0 0 -7.8734 7.1119 -2.1472 H 0 0 0 0 0 0 -8.5927 9.4773 -2.2885 H 0 0 0 0 0 0 -7.8030 10.9160 -4.1540 H 0 0 0 0 0 0 -6.2894 9.9859 -5.8905 H 0 0 0 0 0 0 -5.5560 7.6261 -5.7725 H 0 0 0 0 0 0 -8.0296 5.1356 -3.9959 H 0 0 0 0 0 0 -5.0450 4.4157 -0.4339 H 0 0 0 0 0 0 -4.8036 2.7529 -0.8744 H 0 0 0 0 0 0 -3.4607 3.8970 -1.0130 H 0 0 0 0 0 0 -4.5168 3.6630 -4.5674 H 0 0 0 0 0 0 -3.1438 3.4869 -3.5267 H 0 0 0 0 0 0 -6.0975 1.8654 -6.0199 H 0 0 0 0 0 0 -4.5264 2.5175 -6.4486 H 0 0 0 0 0 0 -7.2644 -0.0228 -8.6330 H 0 0 0 0 0 0 -7.0312 1.1245 -10.0576 H 0 0 0 0 0 0 -5.0459 2.4398 -10.2661 H 0 0 0 0 0 0 -4.5840 3.0691 -8.7058 H 0 0 0 0 0 0 -3.2021 0.8398 -10.2722 H 0 0 0 0 0 0 -2.5539 2.4114 -9.9175 H 0 0 0 0 0 0 -1.5916 0.6694 -8.4167 H 0 0 0 0 0 0 -2.4080 1.9291 -7.5452 H 0 0 0 0 0 0 -3.3044 -1.3112 -5.7713 H 0 0 0 0 0 0 -1.7755 -0.6465 -6.2707 H 0 0 0 0 0 0 -3.9736 -1.0906 -9.3520 H 0 0 0 0 0 0 -2.5076 -1.6537 -8.5687 H 0 0 0 0 0 0 -4.0804 -2.0591 -7.9022 H 0 0 0 0 0 0 -4.9430 4.0666 -2.5507 N 0 3 2 0 0 0 -5.9269 3.8089 -2.6293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 64 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 64 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 64 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC02087738 > 2_S_64_4_1_3 > 4_S_12_2_6_5 > 15_R_32_14_17_16 > 17_R_29_15_19_18 > 20_S_27_22_19_21 > 27_S_20_28_26_34 > 29_S_31_17_28_30 > 64_R_2_14_13_65 > 47.8115 > 7.10917e-05 > 1 > 2_S_64_4_1_3 > 4_S_12_2_6_5 > 15_R_32_14_17_16 > 17_R_29_15_19_18 > 20_S_27_22_19_21 > 27_S_20_28_26_34 > 29_S_31_17_28_30 > 64_R_2_14_13_65 > 2_S_64_4_1_3 > 4_S_12_2_6_5 > 15_R_32_14_17_16 > 17_R_29_15_19_18 > 20_S_27_22_19_21 > 27_S_20_28_26_34 > 29_S_31_17_28_30 > 64_R_2_14_13_65 > ZINC02087738-453 $$$$ ZINC02094411 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.8484 -1.3255 -3.3123 C 0 0 0 0 0 0 -4.6694 -0.2167 -2.7261 C 0 0 0 0 0 0 -4.3321 0.9875 -2.1315 C 0 0 0 0 0 0 -5.5776 1.6519 -1.8224 C 0 0 0 0 0 0 -5.9324 2.8917 -1.2376 C 0 0 0 0 0 0 -7.2747 3.2743 -1.0444 C 0 0 0 0 0 0 -8.3096 2.3955 -1.4469 C 0 0 0 0 0 0 -7.9930 1.1570 -2.0339 C 0 0 0 0 0 0 -6.6476 0.8015 -2.2148 C 0 0 0 0 0 0 -6.0515 -0.3164 -2.7520 N 0 0 0 0 0 0 -6.5582 -1.1009 -3.1413 H 0 0 0 0 0 0 -7.4831 4.5037 -0.4626 O 0 0 0 0 0 0 -8.8221 4.9413 -0.2764 C 0 0 0 0 0 0 -2.9973 1.5261 -1.8899 C 0 0 0 0 0 0 -2.7458 2.7082 -1.6469 O 0 0 0 0 0 0 -1.8195 0.5492 -1.8466 C 0 0 0 0 0 0 0.3994 1.5275 -2.3412 C 0 0 0 0 0 0 1.3801 2.5947 -1.8564 C 0 0 0 0 0 0 1.9610 2.2072 -0.5156 C 0 0 0 0 0 0 3.2392 2.6773 -0.1564 C 0 0 0 0 0 0 3.8086 2.2983 1.0697 C 0 0 0 0 0 0 3.1215 1.4465 1.9527 C 0 0 0 0 0 0 1.8350 0.9783 1.5882 C 0 0 0 0 0 0 1.2373 1.3644 0.3640 C 0 0 0 0 0 0 -0.1619 0.8416 0.0080 C 0 0 1 0 0 0 -0.0637 -0.2452 -0.0360 H 0 0 0 0 0 0 -1.1800 1.2047 1.1105 C 0 0 0 0 0 0 3.7709 1.1262 3.1261 O 0 0 0 0 0 0 3.0983 0.3044 4.0691 C 0 0 0 0 0 0 5.0438 2.7479 1.4151 O 0 0 0 0 0 0 -3.2676 -1.8419 -2.5481 H 0 0 0 0 0 0 -4.4824 -2.0758 -3.7878 H 0 0 0 0 0 0 -3.1727 -0.9545 -4.0833 H 0 0 0 0 0 0 -5.1604 3.5793 -0.9276 H 0 0 0 0 0 0 -9.3512 2.6505 -1.3171 H 0 0 0 0 0 0 -8.7862 0.4923 -2.3419 H 0 0 0 0 0 0 -9.3524 5.0191 -1.2265 H 0 0 0 0 0 0 -9.3704 4.2749 0.3908 H 0 0 0 0 0 0 -8.8172 5.9314 0.1793 H 0 0 0 0 0 0 -1.6191 0.1686 -2.8477 H 0 0 0 0 0 0 -2.0700 -0.2958 -1.2047 H 0 0 0 0 0 0 -0.0435 1.8551 -3.2836 H 0 0 0 0 0 0 0.9244 0.5910 -2.5401 H 0 0 0 0 0 0 0.8903 3.5658 -1.7632 H 0 0 0 0 0 0 2.1845 2.7188 -2.5843 H 0 0 0 0 0 0 3.7993 3.3262 -0.8158 H 0 0 0 0 0 0 1.2981 0.3155 2.2486 H 0 0 0 0 0 0 -1.2730 2.2862 1.2245 H 0 0 0 0 0 0 -2.1752 0.8074 0.9109 H 0 0 0 0 0 0 -0.8882 0.8065 2.0824 H 0 0 0 0 0 0 2.1682 0.7632 4.4075 H 0 0 0 0 0 0 2.8873 -0.6837 3.6584 H 0 0 0 0 0 0 3.7338 0.1671 4.9442 H 0 0 0 0 0 0 5.2812 2.4076 2.2683 H 0 0 0 0 0 0 -0.6545 1.3093 -1.3227 N 0 3 2 0 0 0 -1.0630 2.2300 -1.1649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 55 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02094411 > 25_R_55_24_27_26 > 55_S_25_16_17_56 > 14.6418 > 8.32277e-05 > 1 > 25_R_55_24_27_26 > 55_S_25_16_17_56 > 25_R_55_24_27_26 > 55_S_25_16_17_56 > ZINC02094411-454 $$$$ ZINC02095901 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.0770 4.3222 -1.0477 C 0 0 0 0 0 0 3.0013 4.4370 -2.0736 C 0 0 0 0 0 0 2.8094 3.8663 -3.2987 C 0 0 0 0 0 0 1.6224 4.4452 -3.8259 C 0 0 0 0 0 0 1.1670 5.3304 -2.8897 C 0 0 0 0 0 0 1.9827 5.2972 -1.7940 O 0 0 0 0 0 0 0.0285 6.2033 -2.8811 C 0 0 0 0 0 0 -0.5240 6.9740 -1.9193 C 0 0 0 0 0 0 -0.0018 7.0477 -0.5674 C 0 0 0 0 0 0 0.7891 7.9129 -0.2062 O 0 0 0 0 0 0 -0.4255 6.0694 0.2765 N 0 0 0 0 0 0 0.1661 5.9143 1.6092 C 0 0 0 0 0 0 1.0603 4.6640 1.6141 C 0 0 0 0 0 0 -0.4683 3.6266 -0.0587 C 0 0 0 0 0 0 -1.2918 4.9303 -0.0602 C 0 0 0 0 0 0 1.1916 2.2455 1.1698 C 0 0 0 0 0 0 0.3893 0.9632 1.0549 C 0 0 0 0 0 0 0.4011 0.1650 -0.0282 C 0 0 0 0 0 0 -0.3589 -1.0849 -0.2005 C 0 0 0 0 0 0 -1.1505 -1.6476 0.8293 C 0 0 0 0 0 0 -1.8692 -2.8389 0.6090 C 0 0 0 0 0 0 -1.8079 -3.4805 -0.6414 C 0 0 0 0 0 0 -1.0253 -2.9293 -1.6720 C 0 0 0 0 0 0 -0.3065 -1.7387 -1.4514 C 0 0 0 0 0 0 4.0611 5.1716 -0.3641 H 0 0 0 0 0 0 3.9739 3.4064 -0.4677 H 0 0 0 0 0 0 5.0578 4.3060 -1.5248 H 0 0 0 0 0 0 3.4610 3.1477 -3.7766 H 0 0 0 0 0 0 1.1716 4.2550 -4.7900 H 0 0 0 0 0 0 -0.4636 6.2571 -3.8419 H 0 0 0 0 0 0 -1.3886 7.5749 -2.1601 H 0 0 0 0 0 0 -0.6304 5.8260 2.3496 H 0 0 0 0 0 0 0.7490 6.7838 1.9219 H 0 0 0 0 0 0 1.4828 4.5220 2.6104 H 0 0 0 0 0 0 1.9028 4.8241 0.9387 H 0 0 0 0 0 0 0.2137 3.6227 -0.9089 H 0 0 0 0 0 0 -1.1436 2.7831 -0.2103 H 0 0 0 0 0 0 -2.0868 4.8711 0.6850 H 0 0 0 0 0 0 -1.8152 5.0370 -1.0109 H 0 0 0 0 0 0 1.8988 2.3235 0.3415 H 0 0 0 0 0 0 1.7841 2.1851 2.0846 H 0 0 0 0 0 0 -0.2170 0.7060 1.9112 H 0 0 0 0 0 0 1.0238 0.4431 -0.8680 H 0 0 0 0 0 0 -1.2190 -1.1922 1.8043 H 0 0 0 0 0 0 -2.4676 -3.2663 1.4013 H 0 0 0 0 0 0 -2.3579 -4.3961 -0.8093 H 0 0 0 0 0 0 -0.9755 -3.4229 -2.6324 H 0 0 0 0 0 0 0.2886 -1.3353 -2.2581 H 0 0 0 0 0 0 0.3128 3.4438 1.2006 N 0 3 0 0 0 0 -0.3677 3.2839 1.9302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02095901 > 45.5421 > 9.8861e-05 > 1 > ZINC02095901-455 $$$$ ZINC02098476 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.8155 2.9691 -1.5301 C 0 0 0 0 0 0 -0.3281 0.7302 -2.4223 C 0 0 0 0 0 0 0.0194 1.1809 -0.0274 C 0 0 0 0 0 0 -0.6543 1.6885 1.2402 C 0 0 0 0 0 0 -0.2340 2.8962 1.8445 C 0 0 0 0 0 0 -0.8465 3.3434 3.0304 C 0 0 0 0 0 0 -1.8809 2.5892 3.6141 C 0 0 0 0 0 0 -2.3142 1.3878 3.0121 C 0 0 0 0 0 0 -1.7045 0.9395 1.8202 C 0 0 0 0 0 0 -2.1252 -0.2104 1.1944 O 0 0 0 0 0 0 -3.0807 -0.9918 1.7996 C 0 0 0 0 0 0 -3.7141 -0.7122 2.9619 C 0 0 0 0 0 0 -3.3975 0.5779 3.6256 C 0 0 0 0 0 0 -3.9919 0.9665 4.6302 O 0 0 0 0 0 0 -4.7645 -1.6280 3.4651 C 0 0 0 0 0 0 -4.8082 -1.9827 4.8295 C 0 0 0 0 0 0 -5.7855 -2.8778 5.2996 C 0 0 0 0 0 0 -6.7352 -3.4403 4.4122 C 0 0 0 0 0 0 -6.6970 -3.0931 3.0423 C 0 0 0 0 0 0 -5.7079 -2.1909 2.5764 C 0 0 0 0 0 0 -7.6459 -3.6733 2.2260 O 0 0 0 0 0 0 -7.7228 -3.2676 0.8689 C 0 0 0 0 0 0 -7.7170 -4.3253 4.8056 O 0 0 0 0 0 0 -7.8154 -4.6639 6.1809 C 0 0 0 0 0 0 0.7511 3.6436 1.2675 O 0 0 0 0 0 0 0.1860 3.3779 -1.6767 H 0 0 0 0 0 0 -1.3981 3.1723 -2.4299 H 0 0 0 0 0 0 -1.2863 3.5214 -0.7159 H 0 0 0 0 0 0 -0.3817 -0.3416 -2.2239 H 0 0 0 0 0 0 -0.9648 0.9328 -3.2851 H 0 0 0 0 0 0 0.7002 0.9722 -2.6975 H 0 0 0 0 0 0 0.1271 0.0986 0.0630 H 0 0 0 0 0 0 1.0364 1.5673 -0.1131 H 0 0 0 0 0 0 -0.5370 4.2640 3.5061 H 0 0 0 0 0 0 -2.3440 2.9361 4.5290 H 0 0 0 0 0 0 -3.2668 -1.8931 1.2330 H 0 0 0 0 0 0 -4.0954 -1.5715 5.5304 H 0 0 0 0 0 0 -5.7852 -3.1189 6.3513 H 0 0 0 0 0 0 -5.6704 -1.9151 1.5352 H 0 0 0 0 0 0 -8.5571 -3.7800 0.3896 H 0 0 0 0 0 0 -7.9017 -2.1951 0.7820 H 0 0 0 0 0 0 -6.8169 -3.5322 0.3225 H 0 0 0 0 0 0 -6.9130 -5.1647 6.5340 H 0 0 0 0 0 0 -8.0071 -3.7839 6.7962 H 0 0 0 0 0 0 -8.6493 -5.3515 6.3219 H 0 0 0 0 0 0 1.0532 4.3592 1.8152 H 0 0 0 0 0 0 -0.7658 1.5134 -1.2427 N 0 3 0 0 0 0 -1.7128 1.2243 -1.0366 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 47 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02098476 > 39.3111 > 6.24047e-05 > 1 > ZINC02098476-456 $$$$ ZINC02099424 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.8144 -9.4834 -3.2475 C 0 0 0 0 0 0 0.5575 -8.8004 -3.2749 C 0 0 0 0 0 0 0.4508 -7.2701 -3.3309 C 0 0 0 0 0 0 1.8289 -6.5882 -3.3621 C 0 0 0 0 0 0 1.7300 -5.0687 -3.4125 C 0 0 0 0 0 0 1.9371 -4.3977 -4.5625 C 0 0 0 0 0 0 1.8374 -2.9253 -4.6548 C 0 0 0 0 0 0 2.0197 -2.3126 -5.7014 O 0 0 0 0 0 0 1.5188 -2.2704 -3.4979 O 0 0 0 0 0 0 1.3115 -2.9106 -2.2958 C 0 0 0 0 0 0 1.4044 -4.3168 -2.1854 C 0 0 0 0 0 0 1.1937 -4.9265 -0.9281 C 0 0 0 0 0 0 0.8900 -4.1453 0.2025 C 0 0 0 0 0 0 0.8050 -2.7456 0.0982 C 0 0 0 0 0 0 1.0057 -2.1279 -1.1591 C 0 0 0 0 0 0 0.8988 -0.6180 -1.2800 C 0 0 0 0 0 0 0.8231 -0.6663 1.2284 C 0 0 0 0 0 0 0.4841 -2.0193 1.2241 O 0 0 0 0 0 0 0.1088 1.4308 -0.0998 C 0 0 0 0 0 0 1.4586 2.1219 0.0110 C 0 0 0 0 0 0 2.0132 2.4042 1.2791 C 0 0 0 0 0 0 3.2700 3.0299 1.3788 C 0 0 0 0 0 0 3.9778 3.3866 0.2142 C 0 0 0 0 0 0 3.4180 3.1260 -1.0519 C 0 0 0 0 0 0 2.1612 2.5008 -1.1545 C 0 0 0 0 0 0 5.3269 4.0686 0.3229 C 0 0 0 0 0 0 -0.7073 -10.5681 -3.2097 H 0 0 0 0 0 0 -1.3932 -9.1786 -2.3752 H 0 0 0 0 0 0 -1.3956 -9.2412 -4.1380 H 0 0 0 0 0 0 1.1199 -9.1627 -4.1369 H 0 0 0 0 0 0 1.1240 -9.0993 -2.3917 H 0 0 0 0 0 0 -0.1275 -6.9203 -2.4757 H 0 0 0 0 0 0 -0.1150 -6.9804 -4.2179 H 0 0 0 0 0 0 2.3527 -6.9339 -4.2550 H 0 0 0 0 0 0 2.4541 -6.8963 -2.5232 H 0 0 0 0 0 0 2.1772 -4.9276 -5.4730 H 0 0 0 0 0 0 1.2609 -5.9983 -0.8112 H 0 0 0 0 0 0 0.7275 -4.6288 1.1564 H 0 0 0 0 0 0 0.3607 -0.3472 -2.1898 H 0 0 0 0 0 0 1.9127 -0.2254 -1.3652 H 0 0 0 0 0 0 1.9083 -0.5396 1.2634 H 0 0 0 0 0 0 0.3797 -0.2023 2.1110 H 0 0 0 0 0 0 -0.3974 1.7669 -1.0067 H 0 0 0 0 0 0 -0.5238 1.7480 0.7310 H 0 0 0 0 0 0 1.4866 2.1559 2.1899 H 0 0 0 0 0 0 3.6887 3.2461 2.3527 H 0 0 0 0 0 0 3.9506 3.4151 -1.9483 H 0 0 0 0 0 0 1.7510 2.3257 -2.1395 H 0 0 0 0 0 0 5.2012 5.1513 0.3543 H 0 0 0 0 0 0 5.8515 3.7596 1.2277 H 0 0 0 0 0 0 5.9604 3.8234 -0.5303 H 0 0 0 0 0 0 0.2055 -0.0518 -0.1027 N 0 3 1 0 0 0 -0.7459 -0.3852 -0.1663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 52 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02099424 > 52_S_17_16_19_53 > 15.1631 > 7.20713e-05 > 1 > 52_S_17_16_19_53 > 52_S_17_16_19_53 > ZINC02099424-457 $$$$ ZINC02100401 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.0388 -2.0881 -10.1191 C 0 0 0 0 0 0 6.5230 -2.1773 -9.9097 C 0 0 0 0 0 0 6.1399 -2.2793 -8.4267 C 0 0 0 0 0 0 4.6187 -2.3725 -8.2204 C 0 0 0 0 0 0 4.2314 -2.4687 -6.7501 C 0 0 0 0 0 0 3.8658 -3.6453 -6.2045 C 0 0 0 0 0 0 3.4958 -3.7819 -4.7794 C 0 0 0 0 0 0 3.1680 -4.8524 -4.2789 O 0 0 0 0 0 0 3.5454 -2.6377 -4.0329 O 0 0 0 0 0 0 3.8995 -1.4102 -4.5480 C 0 0 0 0 0 0 4.2542 -1.2574 -5.9079 C 0 0 0 0 0 0 4.6003 0.0244 -6.3919 C 0 0 0 0 0 0 4.5970 1.1377 -5.5309 C 0 0 0 0 0 0 4.2364 0.9910 -4.1797 C 0 0 0 0 0 0 3.8974 -0.2909 -3.6846 C 0 0 0 0 0 0 3.5265 -0.4588 -2.2213 C 0 0 0 0 0 0 3.5019 2.0541 -2.1993 C 0 0 0 0 0 0 4.2654 2.1017 -3.3654 O 0 0 0 0 0 0 3.5371 0.6841 -0.0136 C 0 0 0 0 0 0 2.0548 0.6828 0.1770 C 0 0 0 0 0 0 1.1427 -0.2830 0.5037 C 0 0 0 0 0 0 -0.1280 0.3558 0.5099 C 0 0 0 0 0 0 0.1013 1.6632 0.1893 C 0 0 0 0 0 0 1.4294 1.8760 -0.0218 O 0 0 0 0 0 0 8.4573 -1.2095 -9.6273 H 0 0 0 0 0 0 8.5461 -2.9685 -9.7232 H 0 0 0 0 0 0 8.2807 -2.0186 -11.1803 H 0 0 0 0 0 0 6.1379 -3.0432 -10.4505 H 0 0 0 0 0 0 6.0479 -1.3018 -10.3548 H 0 0 0 0 0 0 6.5442 -1.4193 -7.8928 H 0 0 0 0 0 0 6.6174 -3.1582 -7.9906 H 0 0 0 0 0 0 4.2662 -3.2688 -8.7338 H 0 0 0 0 0 0 4.0926 -1.5428 -8.6939 H 0 0 0 0 0 0 3.8415 -4.5450 -6.8023 H 0 0 0 0 0 0 4.8732 0.1736 -7.4264 H 0 0 0 0 0 0 4.8686 2.1110 -5.9169 H 0 0 0 0 0 0 4.0007 -1.3525 -1.8126 H 0 0 0 0 0 0 2.4466 -0.6056 -2.1677 H 0 0 0 0 0 0 2.4357 2.0475 -2.4393 H 0 0 0 0 0 0 3.7249 2.9369 -1.5974 H 0 0 0 0 0 0 3.9692 1.5414 0.5048 H 0 0 0 0 0 0 3.9677 -0.2009 0.4574 H 0 0 0 0 0 0 1.3493 -1.3222 0.7223 H 0 0 0 0 0 0 -1.0925 -0.0824 0.7310 H 0 0 0 0 0 0 -0.5385 2.5296 0.0793 H 0 0 0 0 0 0 3.9423 0.7263 -1.4402 N 0 3 1 0 0 0 4.9520 0.7116 -1.4379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 46 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 46 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02100401 > 46_R_17_19_16_47 > 7.30346 > 7.8205e-05 > 1 > 46_R_17_19_16_47 > 46_R_17_19_16_47 > ZINC02100401-458 $$$$ ZINC02100540 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -3.5022 6.0209 -6.5227 C 0 0 0 0 0 0 -4.1027 5.3867 -5.4024 O 0 0 0 0 0 0 -3.2889 4.9705 -4.3732 C 0 0 0 0 0 0 -3.9232 4.3939 -3.2559 C 0 0 0 0 0 0 -3.1751 3.9374 -2.1547 C 0 0 0 0 0 0 -1.7697 4.0503 -2.1605 C 0 0 0 0 0 0 -1.1240 4.6282 -3.2734 C 0 0 0 0 0 0 -1.8770 5.0856 -4.3727 C 0 0 0 0 0 0 -0.9614 3.5438 -0.9847 C 0 0 0 0 0 0 -0.6126 2.0536 -1.1531 C 0 0 0 0 0 0 0.0864 0.0275 0.0629 C 0 0 0 0 0 0 1.0067 -0.5091 1.1451 C 0 0 0 0 0 0 1.9936 0.3345 1.7106 C 0 0 0 0 0 0 2.8286 -0.1545 2.7337 C 0 0 0 0 0 0 2.7042 -1.4840 3.1798 C 0 0 0 0 0 0 1.7326 -2.3265 2.6051 C 0 0 0 0 0 0 0.8770 -1.8453 1.5873 C 0 0 0 0 0 0 -0.0889 -2.6542 1.0124 O 0 0 0 0 0 0 -0.2967 -3.9700 1.3736 C 0 0 0 0 0 0 -1.1672 -4.6519 0.8415 O 0 0 0 0 0 0 0.6018 -4.4734 2.4380 C 0 0 0 0 0 0 1.5337 -3.7162 3.0030 C 0 0 0 0 0 0 2.3170 -4.4546 4.0567 C 0 0 0 0 0 0 1.6829 -5.8711 4.0521 C 0 0 0 0 0 0 0.5568 -5.8732 2.9852 C 0 0 0 0 0 0 2.1355 1.6459 1.3169 O 0 0 0 0 0 0 1.6639 1.9825 0.0495 C 0 0 0 0 0 0 -2.9711 6.9279 -6.2309 H 0 0 0 0 0 0 -2.8160 5.3497 -7.0406 H 0 0 0 0 0 0 -4.2785 6.3084 -7.2319 H 0 0 0 0 0 0 -5.0008 4.3085 -3.2484 H 0 0 0 0 0 0 -3.6984 3.5078 -1.3126 H 0 0 0 0 0 0 -0.0490 4.7342 -3.2995 H 0 0 0 0 0 0 -1.3500 5.5249 -5.2064 H 0 0 0 0 0 0 -1.5363 3.7071 -0.0714 H 0 0 0 0 0 0 -0.0654 4.1591 -0.8970 H 0 0 0 0 0 0 -0.0485 1.8954 -2.0743 H 0 0 0 0 0 0 -1.5461 1.4981 -1.2658 H 0 0 0 0 0 0 -0.9391 -0.2925 0.2562 H 0 0 0 0 0 0 0.3913 -0.4069 -0.8909 H 0 0 0 0 0 0 3.5747 0.4896 3.1794 H 0 0 0 0 0 0 3.3550 -1.8508 3.9614 H 0 0 0 0 0 0 3.3759 -4.4873 3.7966 H 0 0 0 0 0 0 2.2094 -3.9690 5.0276 H 0 0 0 0 0 0 1.2799 -6.1162 5.0360 H 0 0 0 0 0 0 2.4332 -6.6284 3.8196 H 0 0 0 0 0 0 -0.4211 -6.0809 3.4220 H 0 0 0 0 0 0 0.7448 -6.5989 2.1926 H 0 0 0 0 0 0 2.2633 1.4985 -0.7254 H 0 0 0 0 0 0 1.7487 3.0640 -0.0618 H 0 0 0 0 0 0 0.1435 1.5048 -0.0006 N 0 3 1 0 0 0 -0.3132 1.8329 0.8395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 51 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02100540 > 51_S_27_11_10_52 > 46.0282 > 9.57927e-05 > 1 > 51_S_27_11_10_52 > 51_S_27_11_10_52 > ZINC02100540-459 $$$$ ZINC02103396 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -9.2859 1.5445 0.0986 C 0 0 0 0 0 0 -8.4569 0.2558 0.2079 C 0 0 0 0 0 0 -6.9528 0.5280 0.2948 C 0 0 0 0 0 0 -6.3056 0.8434 1.4463 C 0 0 0 0 0 0 -4.8447 1.0555 1.4363 C 0 0 0 0 0 0 -4.0989 1.3883 2.5910 C 0 0 0 0 0 0 -2.7059 1.5747 2.5140 C 0 0 0 0 0 0 -2.0351 1.4230 1.2878 C 0 0 0 0 0 0 -2.7747 1.1055 0.1257 C 0 0 0 0 0 0 -4.1736 0.9164 0.2035 C 0 0 0 0 0 0 -4.8546 0.5977 -0.9453 O 0 0 0 0 0 0 -6.2027 0.3970 -0.9961 C 0 0 0 0 0 0 -6.7352 0.1324 -2.0711 O 0 0 0 0 0 0 -2.0610 0.9690 -1.2076 C 0 0 0 0 0 0 0.0305 1.0559 0.1945 C 0 0 0 0 0 0 -0.6758 1.6332 1.2492 O 0 0 0 0 0 0 0.0864 1.2563 -2.3755 C 0 0 0 0 0 0 1.3424 2.1049 -2.4270 C 0 0 0 0 0 0 1.2683 3.4617 -2.8095 C 0 0 0 0 0 0 2.4321 4.2549 -2.8415 C 0 0 0 0 0 0 3.6884 3.7006 -2.4942 C 0 0 0 0 0 0 3.7528 2.3439 -2.1233 C 0 0 0 0 0 0 2.5939 1.5463 -2.0921 C 0 0 0 0 0 0 4.8736 4.3998 -2.4934 O 0 0 0 0 0 0 4.8588 5.7569 -2.9138 C 0 0 0 0 0 0 -7.0112 0.9995 2.7919 C 0 0 0 0 0 0 -10.3514 1.3162 0.0534 H 0 0 0 0 0 0 -9.1260 2.2020 0.9534 H 0 0 0 0 0 0 -9.0317 2.1007 -0.8044 H 0 0 0 0 0 0 -8.6864 -0.3917 -0.6398 H 0 0 0 0 0 0 -8.7774 -0.3235 1.0730 H 0 0 0 0 0 0 -4.5788 1.5060 3.5517 H 0 0 0 0 0 0 -2.1517 1.8317 3.4067 H 0 0 0 0 0 0 -2.6289 1.4794 -1.9875 H 0 0 0 0 0 0 -2.0263 -0.0906 -1.4668 H 0 0 0 0 0 0 0.0410 -0.0325 0.2855 H 0 0 0 0 0 0 1.0554 1.4281 0.2403 H 0 0 0 0 0 0 0.3411 0.1965 -2.4367 H 0 0 0 0 0 0 -0.5138 1.4844 -3.2586 H 0 0 0 0 0 0 0.3287 3.9147 -3.0930 H 0 0 0 0 0 0 2.3410 5.2890 -3.1406 H 0 0 0 0 0 0 4.7117 1.9145 -1.8664 H 0 0 0 0 0 0 2.6890 0.5063 -1.8120 H 0 0 0 0 0 0 4.2395 6.3710 -2.2588 H 0 0 0 0 0 0 5.8726 6.1558 -2.8761 H 0 0 0 0 0 0 4.5059 5.8530 -3.9415 H 0 0 0 0 0 0 -6.8443 2.0002 3.1917 H 0 0 0 0 0 0 -8.0896 0.8642 2.7440 H 0 0 0 0 0 0 -6.6284 0.2727 3.5090 H 0 0 0 0 0 0 -0.6938 1.5282 -1.1451 N 0 3 1 0 0 0 -0.7937 2.5324 -1.0941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 50 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02103396 > 50_S_15_14_17_51 > 30.0029 > 6.7935e-05 > 1 > 50_S_15_14_17_51 > 50_S_15_14_17_51 > ZINC02103396-460 $$$$ ZINC02103847 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.5155 2.9914 2.2808 C 0 0 0 0 0 0 -0.4164 3.3935 0.7947 C 0 0 1 0 0 0 -1.2190 2.8627 0.2825 H 0 0 0 0 0 0 -0.8182 4.8667 0.6001 C 0 0 0 0 0 0 -0.9620 5.2000 -0.8889 C 0 0 0 0 0 0 0.1744 4.6326 -1.7132 C 0 0 0 0 0 0 1.0398 3.6902 -1.2883 C 0 0 0 0 0 0 0.9596 3.0345 0.1045 C 0 0 2 0 0 0 1.1478 1.4667 -0.0015 C 0 0 2 0 0 0 1.4605 1.0731 0.9658 H 0 0 0 0 0 0 2.0840 0.9072 -1.1190 C 0 0 1 0 0 0 1.6379 -0.0378 -1.4445 H 0 0 0 0 0 0 2.1593 1.7265 -2.4114 C 0 0 1 0 0 0 1.3239 1.4717 -3.0654 H 0 0 0 0 0 0 2.1865 3.2390 -2.1791 C 0 0 0 0 0 0 3.3849 1.3041 -2.9919 O 0 0 0 0 0 0 4.1785 0.6270 -2.1667 C 0 0 0 0 0 0 5.3342 0.2637 -2.3693 O 0 0 0 0 0 0 3.5193 0.4513 -0.8069 C 0 0 1 0 0 0 3.4908 -0.6128 -0.5687 H 0 0 0 0 0 0 4.3457 1.1851 0.2716 C 0 0 0 0 0 0 6.5587 1.2472 1.4231 C 0 0 0 0 0 0 7.9103 0.5599 1.4771 C 0 0 0 0 0 0 8.2523 -0.2387 2.5909 C 0 0 0 0 0 0 9.5068 -0.8769 2.6450 C 0 0 0 0 0 0 10.4239 -0.7221 1.5883 C 0 0 0 0 0 0 10.0876 0.0704 0.4745 C 0 0 0 0 0 0 8.8353 0.7103 0.4164 C 0 0 0 0 0 0 8.4254 1.6515 -0.9723 Cl 0 0 0 0 0 0 -0.0845 0.8244 -0.2507 O 0 0 0 0 0 0 2.0972 3.6365 0.9678 C 0 0 0 0 0 0 0.1363 3.5958 2.9119 H 0 0 0 0 0 0 -1.5317 3.1364 2.6507 H 0 0 0 0 0 0 -0.2659 1.9433 2.4429 H 0 0 0 0 0 0 -0.0950 5.5375 1.0624 H 0 0 0 0 0 0 -1.7670 5.0713 1.0991 H 0 0 0 0 0 0 -1.0019 6.2817 -1.0243 H 0 0 0 0 0 0 -1.8982 4.8001 -1.2811 H 0 0 0 0 0 0 0.2718 5.0448 -2.7081 H 0 0 0 0 0 0 2.1363 3.7467 -3.1437 H 0 0 0 0 0 0 3.1311 3.5492 -1.7362 H 0 0 0 0 0 0 4.5330 2.2109 -0.0450 H 0 0 0 0 0 0 3.8065 1.2176 1.2185 H 0 0 0 0 0 0 6.6924 2.2878 1.1209 H 0 0 0 0 0 0 6.1093 1.2662 2.4174 H 0 0 0 0 0 0 7.5695 -0.3648 3.4197 H 0 0 0 0 0 0 9.7733 -1.4837 3.5005 H 0 0 0 0 0 0 11.3881 -1.2104 1.6319 H 0 0 0 0 0 0 10.7931 0.1850 -0.3370 H 0 0 0 0 0 0 -0.7482 1.1928 0.3179 H 0 0 0 0 0 0 3.0568 3.6372 0.4669 H 0 0 0 0 0 0 1.9096 4.6824 1.2070 H 0 0 0 0 0 0 2.2166 3.1128 1.9159 H 0 0 0 0 0 0 5.6674 0.5414 0.4807 N 0 3 0 0 0 0 6.1385 0.5079 -0.4216 H 0 0 0 0 0 0 5.5531 -0.4122 0.7941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC02103847 > 2_S_8_4_1_3 > 8_R_9_7_2_31 > 9_S_30_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 39.3614 > 5.97956e-05 > 1 > 2_S_8_4_1_3 > 8_R_9_7_2_31 > 9_S_30_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 2_S_8_4_1_3 > 8_R_9_7_2_31 > 9_S_30_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > ZINC02103847-461 $$$$ ZINC02103852 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.6427 8.1276 0.2703 C 0 0 0 0 0 0 0.9849 9.3862 1.6151 C 0 0 0 0 0 0 2.4098 9.3885 2.1745 C 0 0 0 0 0 0 3.4099 9.4354 1.0428 C 0 0 0 0 0 0 4.6467 10.0903 1.2347 C 0 0 0 0 0 0 5.5251 10.1624 0.1466 C 0 0 0 0 0 0 5.2094 9.6244 -1.0852 C 0 0 0 0 0 0 3.9797 8.9576 -1.3114 C 0 0 0 0 0 0 3.0804 8.8519 -0.2134 C 0 0 0 0 0 0 1.7519 8.1081 -0.4086 C 0 0 1 0 0 0 1.3011 8.4771 -1.3323 H 0 0 0 0 0 0 1.9761 6.6563 -0.5557 C 0 0 0 0 0 0 2.1357 5.4494 -0.6449 C 0 0 0 0 0 0 2.2734 3.9884 -0.6926 C 0 0 0 0 0 0 1.3598 3.4317 0.2409 O 0 0 0 0 0 0 1.3170 2.0602 0.3670 C 0 0 0 0 0 0 0.4015 1.5326 1.2984 C 0 0 0 0 0 0 0.2900 0.1418 1.4933 C 0 0 0 0 0 0 1.0959 -0.7558 0.7571 C 0 0 0 0 0 0 2.0149 -0.2269 -0.1778 C 0 0 0 0 0 0 2.1272 1.1643 -0.3736 C 0 0 0 0 0 0 0.9803 -2.2152 0.9604 N 0 3 0 0 0 0 0.1669 -2.6201 1.7844 O 0 0 0 0 0 0 1.7032 -2.9496 0.2953 O 0 5 0 0 0 0 3.5846 8.4033 -2.5126 O 0 0 0 0 0 0 4.4664 8.4775 -3.6249 C 0 0 0 0 0 0 6.2421 9.8604 -1.9383 O 0 0 0 0 0 0 7.2151 10.5592 -1.2064 C 0 0 0 0 0 0 6.7488 10.7439 0.1024 O 0 0 0 0 0 0 -0.8191 7.2198 -0.3092 H 0 0 0 0 0 0 -1.3214 8.1010 1.1243 H 0 0 0 0 0 0 -0.9188 8.9811 -0.3517 H 0 0 0 0 0 0 0.2733 9.3553 2.4420 H 0 0 0 0 0 0 0.7972 10.3140 1.0703 H 0 0 0 0 0 0 2.5990 8.5041 2.7853 H 0 0 0 0 0 0 2.5502 10.2545 2.8247 H 0 0 0 0 0 0 4.9200 10.5377 2.1803 H 0 0 0 0 0 0 3.3042 3.7325 -0.4424 H 0 0 0 0 0 0 2.0568 3.6557 -1.7090 H 0 0 0 0 0 0 -0.2246 2.1997 1.8722 H 0 0 0 0 0 0 -0.4201 -0.2387 2.2140 H 0 0 0 0 0 0 2.6413 -0.8952 -0.7518 H 0 0 0 0 0 0 2.8454 1.5130 -1.1001 H 0 0 0 0 0 0 4.0052 7.9883 -4.4827 H 0 0 0 0 0 0 4.6672 9.5113 -3.9091 H 0 0 0 0 0 0 5.4079 7.9640 -3.4250 H 0 0 0 0 0 0 7.4010 11.5289 -1.6708 H 0 0 0 0 0 0 8.1445 9.9878 -1.1881 H 0 0 0 0 0 0 0.7718 8.2242 0.7164 N 0 3 2 0 0 0 0.9527 7.4099 1.2877 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 49 1 0 0 0 12 13 3 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 3 22 1 24 -1 49 1 M END > ZINC02103852 > 10_R_49_9_12_11 > 49_R_10_2_1_50 > 56.1064 > 0.000114393 > 1 > 10_R_49_9_12_11 > 49_R_10_2_1_50 > 10_R_49_9_12_11 > 49_R_10_2_1_50 > ZINC02103852-462 $$$$ ZINC02103856 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.6463 4.6700 0.2629 C 0 0 0 0 0 0 -3.7158 2.4653 0.9499 C 0 0 0 0 0 0 -2.8485 1.3230 0.4056 C 0 0 0 0 0 0 -1.4363 1.7624 0.0521 C 0 0 0 0 0 0 -0.4528 0.7688 -0.1518 C 0 0 0 0 0 0 0.8301 1.1786 -0.5359 C 0 0 0 0 0 0 1.1477 2.5087 -0.7245 C 0 0 0 0 0 0 0.1906 3.5347 -0.5302 C 0 0 0 0 0 0 -1.1152 3.1424 -0.1261 C 0 0 0 0 0 0 -2.1647 4.2256 0.1290 C 0 0 2 0 0 0 -2.0823 4.9827 -0.6531 H 0 0 0 0 0 0 -1.9314 4.9106 1.4215 C 0 0 0 0 0 0 -1.7797 5.4605 2.5007 C 0 0 0 0 0 0 -1.6793 6.1008 3.8180 C 0 0 0 0 0 0 -2.9498 6.0131 4.4460 O 0 0 0 0 0 0 -3.0887 6.5531 5.7061 C 0 0 0 0 0 0 -2.0455 7.1919 6.4208 C 0 0 0 0 0 0 -2.2800 7.7159 7.7080 C 0 0 0 0 0 0 -3.5547 7.6158 8.3107 C 0 0 0 0 0 0 -4.5921 6.9778 7.5936 C 0 0 0 0 0 0 -4.3588 6.4537 6.3070 C 0 0 0 0 0 0 -3.7977 8.1661 9.6608 N 0 3 0 0 0 0 -4.9224 8.0514 10.1366 O 0 0 0 0 0 0 -2.8629 8.7101 10.2390 O 0 5 0 0 0 0 0.4242 4.8847 -0.6996 O 0 0 0 0 0 0 1.7296 5.3134 -1.0639 C 0 0 0 0 0 0 2.4516 2.5938 -1.1018 O 0 0 0 0 0 0 2.9438 1.2796 -1.1413 C 0 0 0 0 0 0 1.9113 0.4005 -0.7872 O 0 0 0 0 0 0 -4.4941 5.5281 -0.3939 H 0 0 0 0 0 0 -5.6102 4.2290 0.0042 H 0 0 0 0 0 0 -4.7181 5.0360 1.2889 H 0 0 0 0 0 0 -3.4450 2.6858 1.9841 H 0 0 0 0 0 0 -4.7582 2.1426 0.9704 H 0 0 0 0 0 0 -2.8060 0.5121 1.1358 H 0 0 0 0 0 0 -3.3028 0.9004 -0.4924 H 0 0 0 0 0 0 -0.6682 -0.2838 -0.0300 H 0 0 0 0 0 0 -0.9131 5.5804 4.3947 H 0 0 0 0 0 0 -1.3773 7.1393 3.6733 H 0 0 0 0 0 0 -1.0533 7.2961 6.0089 H 0 0 0 0 0 0 -1.4719 8.2000 8.2384 H 0 0 0 0 0 0 -5.5754 6.8892 8.0335 H 0 0 0 0 0 0 -5.1664 5.9703 5.7774 H 0 0 0 0 0 0 2.4697 5.0254 -0.3161 H 0 0 0 0 0 0 2.0229 4.9205 -2.0383 H 0 0 0 0 0 0 1.7445 6.4010 -1.1341 H 0 0 0 0 0 0 3.7727 1.1746 -0.4395 H 0 0 0 0 0 0 3.2961 1.0471 -2.1475 H 0 0 0 0 0 0 -3.5547 3.6730 0.1001 N 0 3 2 0 0 0 -3.6481 3.3335 -0.8474 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 49 1 0 0 0 12 13 3 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 3 22 1 24 -1 49 1 M END > ZINC02103856 > 10_S_49_9_12_11 > 49_R_10_2_1_50 > 57.3844 > 9.78362e-05 > 1 > 10_S_49_9_12_11 > 49_R_10_2_1_50 > 10_S_49_9_12_11 > 49_R_10_2_1_50 > ZINC02103856-463 $$$$ ZINC02104175 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -15.9543 0.9781 4.4351 C 0 0 0 0 0 0 -15.0240 1.1660 5.4921 O 0 0 0 0 0 0 -13.6964 1.3377 5.1711 C 0 0 0 0 0 0 -12.8103 1.5731 6.2399 C 0 0 0 0 0 0 -11.4342 1.7599 6.0114 C 0 0 0 0 0 0 -10.9236 1.7094 4.6982 C 0 0 0 0 0 0 -11.8024 1.4764 3.6197 C 0 0 0 0 0 0 -13.1793 1.2918 3.8530 C 0 0 0 0 0 0 -9.4412 1.8930 4.4514 C 0 0 0 0 0 0 -8.6896 0.5513 4.5796 C 0 0 0 0 0 0 -6.8180 0.9137 2.9697 C 0 0 0 0 0 0 -5.3112 1.0772 2.8699 C 0 0 0 0 0 0 -4.5451 1.2690 4.0442 C 0 0 0 0 0 0 -3.1484 1.3982 3.9451 C 0 0 0 0 0 0 -2.5170 1.3596 2.6878 C 0 0 0 0 0 0 -3.2761 1.1774 1.5093 C 0 0 0 0 0 0 -4.6777 1.0405 1.6066 C 0 0 0 0 0 0 -5.4589 0.8760 0.4870 O 0 0 0 0 0 0 -4.9632 0.8553 -0.7856 C 0 0 0 0 0 0 -5.7226 0.7138 -1.7406 O 0 0 0 0 0 0 -3.4845 0.9998 -0.9253 C 0 0 0 0 0 0 -2.6840 1.1328 0.1596 C 0 0 0 0 0 0 -1.1643 1.2552 0.0323 C 0 0 0 0 0 0 -0.6349 0.9157 -1.3710 C 0 0 0 0 0 0 -1.5167 1.5286 -2.4605 C 0 0 0 0 0 0 -2.9516 0.9905 -2.3566 C 0 0 0 0 0 0 -5.1218 1.2931 5.2948 O 0 0 0 0 0 0 -6.4733 1.6262 5.3658 C 0 0 0 0 0 0 -15.9621 1.8300 3.7537 H 0 0 0 0 0 0 -15.7421 0.0672 3.8740 H 0 0 0 0 0 0 -16.9570 0.8814 4.8516 H 0 0 0 0 0 0 -13.2003 1.6144 7.2473 H 0 0 0 0 0 0 -10.7871 1.9455 6.8565 H 0 0 0 0 0 0 -11.4385 1.4410 2.6029 H 0 0 0 0 0 0 -13.8231 1.1180 3.0038 H 0 0 0 0 0 0 -9.0680 2.6276 5.1663 H 0 0 0 0 0 0 -9.3135 2.3330 3.4619 H 0 0 0 0 0 0 -9.1081 -0.1737 3.8788 H 0 0 0 0 0 0 -8.8630 0.1381 5.5748 H 0 0 0 0 0 0 -7.2752 1.8313 2.5988 H 0 0 0 0 0 0 -7.1495 0.0972 2.3258 H 0 0 0 0 0 0 -2.5521 1.5349 4.8372 H 0 0 0 0 0 0 -1.4438 1.4762 2.6483 H 0 0 0 0 0 0 -0.6800 0.5774 0.7360 H 0 0 0 0 0 0 -0.8740 2.2696 0.3095 H 0 0 0 0 0 0 -0.6062 -0.1674 -1.5014 H 0 0 0 0 0 0 0.3943 1.2621 -1.4758 H 0 0 0 0 0 0 -1.5191 2.6152 -2.3602 H 0 0 0 0 0 0 -1.1076 1.3118 -3.4484 H 0 0 0 0 0 0 -3.6007 1.5814 -3.0053 H 0 0 0 0 0 0 -2.9941 -0.0349 -2.7262 H 0 0 0 0 0 0 -6.6216 2.6737 5.0930 H 0 0 0 0 0 0 -6.8138 1.4695 6.3912 H 0 0 0 0 0 0 -7.2222 0.6404 4.3663 N 0 3 1 0 0 0 -6.8696 -0.2879 4.5588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 54 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02104175 > 54_S_28_11_10_55 > 36.5635 > 7.43943e-05 > 1 > 54_S_28_11_10_55 > 54_S_28_11_10_55 > ZINC02104175-464 $$$$ ZINC02104800 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -4.0699 2.8177 0.2848 C 0 0 0 0 0 0 -3.8607 1.4892 -0.1279 C 0 0 0 0 0 0 -2.5566 0.9592 -0.1628 C 0 0 0 0 0 0 -1.4485 1.7474 0.2174 C 0 0 0 0 0 0 -1.6683 3.0846 0.6245 C 0 0 0 0 0 0 -2.9730 3.6145 0.6610 C 0 0 0 0 0 0 -0.1054 1.1536 0.1319 C 0 0 0 0 0 0 1.0647 1.8111 0.2174 C 0 0 0 0 0 0 2.4244 1.1397 0.1036 C 0 0 0 0 0 0 3.6557 2.9992 -0.9721 C 0 0 0 0 0 0 4.6379 3.3694 -2.0901 C 0 0 0 0 0 0 4.0512 3.1243 -3.4911 C 0 0 2 0 0 0 2.9867 4.1717 -3.8951 C 0 0 0 0 0 0 2.3742 3.8813 -5.2763 C 0 0 0 0 0 0 1.8248 2.4501 -5.3649 C 0 0 0 0 0 0 2.9039 1.4170 -4.9987 C 0 0 0 0 0 0 3.5274 1.6689 -3.6008 C 0 0 2 0 0 0 4.3938 1.0087 -3.5281 H 0 0 0 0 0 0 2.5756 1.2993 -2.4215 C 0 0 1 0 0 0 1.6915 1.9344 -2.4972 H 0 0 0 0 0 0 2.1016 -0.1500 -2.5148 C 0 0 0 0 0 0 3.0328 -1.2256 -2.4619 C 0 0 0 0 0 0 2.5919 -2.5671 -2.5277 C 0 0 0 0 0 0 1.2138 -2.8000 -2.6487 C 0 0 0 0 0 0 0.3089 -1.7631 -2.7115 C 0 0 0 0 0 0 0.7177 -0.4230 -2.6557 C 0 0 0 0 0 0 -0.9475 -2.2595 -2.8226 O 0 0 0 0 0 0 -0.8067 -3.6586 -2.8514 C 0 0 0 0 0 0 0.5549 -3.9824 -2.7228 O 0 0 0 0 0 0 5.1448 3.2721 -4.3656 O 0 0 0 0 0 0 -5.0714 3.2241 0.3147 H 0 0 0 0 0 0 -4.7026 0.8762 -0.4175 H 0 0 0 0 0 0 -2.4182 -0.0626 -0.4876 H 0 0 0 0 0 0 -0.8540 3.7227 0.9295 H 0 0 0 0 0 0 -3.1363 4.6336 0.9817 H 0 0 0 0 0 0 -0.0877 0.0808 -0.0087 H 0 0 0 0 0 0 1.0672 2.8793 0.3746 H 0 0 0 0 0 0 2.9889 1.3530 1.0128 H 0 0 0 0 0 0 2.3001 0.0554 0.0927 H 0 0 0 0 0 0 2.8011 3.6764 -0.9908 H 0 0 0 0 0 0 4.1471 3.1503 -0.0095 H 0 0 0 0 0 0 4.9410 4.4136 -1.9889 H 0 0 0 0 0 0 5.5533 2.7869 -1.9650 H 0 0 0 0 0 0 2.1788 4.2035 -3.1645 H 0 0 0 0 0 0 3.4218 5.1734 -3.8948 H 0 0 0 0 0 0 3.1208 4.0370 -6.0564 H 0 0 0 0 0 0 1.5768 4.5965 -5.4850 H 0 0 0 0 0 0 1.4640 2.2601 -6.3776 H 0 0 0 0 0 0 0.9547 2.3413 -4.7163 H 0 0 0 0 0 0 3.6912 1.4527 -5.7533 H 0 0 0 0 0 0 2.4923 0.4099 -5.0753 H 0 0 0 0 0 0 4.0944 -1.0428 -2.3782 H 0 0 0 0 0 0 3.2863 -3.3950 -2.4910 H 0 0 0 0 0 0 -0.0224 0.3629 -2.7144 H 0 0 0 0 0 0 -1.3705 -4.1051 -2.0309 H 0 0 0 0 0 0 -1.1868 -4.0469 -3.7978 H 0 0 0 0 0 0 4.8354 3.2878 -5.2624 H 0 0 0 0 0 0 3.2029 1.5869 -1.0914 N 0 3 2 0 0 0 4.0423 1.0243 -1.0762 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 58 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 58 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 58 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 30 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC02104800 > 12_R_30_17_11_13 > 17_R_12_19_16_18 > 19_S_58_21_17_20 > 58_S_19_9_10_59 > 59.4317 > 8.03232e-05 > 1 > 12_R_30_17_11_13 > 17_R_12_19_16_18 > 19_S_58_21_17_20 > 58_S_19_9_10_59 > 12_R_30_17_11_13 > 17_R_12_19_16_18 > 19_S_58_21_17_20 > 58_S_19_9_10_59 > ZINC02104800-465 $$$$ ZINC02104820 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.9354 -1.3767 -3.0762 C 0 0 0 0 0 0 -4.7119 -0.1627 -2.6626 C 0 0 0 0 0 0 -4.3328 1.0798 -2.1811 C 0 0 0 0 0 0 -5.5502 1.8413 -2.0161 C 0 0 0 0 0 0 -5.8590 3.1568 -1.5876 C 0 0 0 0 0 0 -7.1909 3.6141 -1.5224 C 0 0 0 0 0 0 -8.2529 2.7652 -1.8852 C 0 0 0 0 0 0 -7.9801 1.4550 -2.3168 C 0 0 0 0 0 0 -6.6489 1.0114 -2.3789 C 0 0 0 0 0 0 -6.0939 -0.1887 -2.7593 N 0 0 0 0 0 0 -6.6279 -0.9817 -3.0901 H 0 0 0 0 0 0 -2.9824 1.5681 -1.9165 C 0 0 0 0 0 0 -2.6833 2.7492 -1.7264 O 0 0 0 0 0 0 -1.8509 0.5444 -1.7896 C 0 0 0 0 0 0 0.4073 1.3971 -2.3350 C 0 0 0 0 0 0 1.4318 2.4493 -1.9121 C 0 0 0 0 0 0 1.9946 2.1196 -0.5483 C 0 0 0 0 0 0 3.2907 2.5575 -0.2133 C 0 0 0 0 0 0 3.8427 2.2297 1.0353 C 0 0 0 0 0 0 3.1202 1.4612 1.9652 C 0 0 0 0 0 0 1.8157 1.0254 1.6250 C 0 0 0 0 0 0 1.2357 1.3617 0.3778 C 0 0 0 0 0 0 -0.1837 0.8771 0.0490 C 0 0 1 0 0 0 -0.1311 -0.2135 0.0700 H 0 0 0 0 0 0 -1.1866 1.3478 1.1244 C 0 0 0 0 0 0 3.7546 1.1854 3.1579 O 0 0 0 0 0 0 3.0496 0.4456 4.1442 C 0 0 0 0 0 0 5.0949 2.6483 1.3576 O 0 0 0 0 0 0 -3.4131 -1.8267 -2.2321 H 0 0 0 0 0 0 -4.5946 -2.1453 -3.4835 H 0 0 0 0 0 0 -3.2139 -1.1400 -3.8584 H 0 0 0 0 0 0 -5.0642 3.8318 -1.3071 H 0 0 0 0 0 0 -7.4020 4.6234 -1.1944 H 0 0 0 0 0 0 -9.2735 3.1210 -1.8348 H 0 0 0 0 0 0 -8.7936 0.8032 -2.5992 H 0 0 0 0 0 0 -1.6597 0.0825 -2.7577 H 0 0 0 0 0 0 -2.1457 -0.2380 -1.0901 H 0 0 0 0 0 0 -0.0208 1.6853 -3.2969 H 0 0 0 0 0 0 0.8925 0.4290 -2.4754 H 0 0 0 0 0 0 0.9836 3.4441 -1.8796 H 0 0 0 0 0 0 2.2415 2.4950 -2.6433 H 0 0 0 0 0 0 3.8778 3.1419 -0.9084 H 0 0 0 0 0 0 1.2513 0.4261 2.3219 H 0 0 0 0 0 0 -1.2326 2.4371 1.1746 H 0 0 0 0 0 0 -2.1978 0.9830 0.9445 H 0 0 0 0 0 0 -0.9134 0.9948 2.1190 H 0 0 0 0 0 0 2.1381 0.9590 4.4533 H 0 0 0 0 0 0 2.8002 -0.5553 3.7897 H 0 0 0 0 0 0 3.6787 0.3335 5.0275 H 0 0 0 0 0 0 5.3178 2.3494 2.2299 H 0 0 0 0 0 0 -0.6555 1.2850 -1.3084 N 0 3 2 0 0 0 -1.0252 2.2296 -1.2071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 51 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02104820 > 23_R_51_22_25_24 > 51_S_23_14_15_52 > 18.8072 > 0.000112649 > 1 > 23_R_51_22_25_24 > 51_S_23_14_15_52 > 23_R_51_22_25_24 > 51_S_23_14_15_52 > ZINC02104820-466 $$$$ ZINC02110564 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.4976 3.0762 0.7188 C 0 0 0 0 0 0 2.6349 1.5218 0.2866 C 0 0 0 0 0 0 1.4843 1.2146 -0.6741 C 0 0 0 0 0 0 0.4461 2.3093 -0.5956 C 0 0 0 0 0 0 -0.9144 1.9890 -0.7990 C 0 0 0 0 0 0 -1.8576 3.0120 -0.6464 C 0 0 0 0 0 0 -1.4920 4.2959 -0.2952 C 0 0 0 0 0 0 -0.1363 4.6521 -0.0863 C 0 0 0 0 0 0 0.8443 3.6375 -0.2711 C 0 0 0 0 0 0 2.3317 3.9980 -0.1098 C 0 0 2 0 0 0 2.3927 4.4976 0.8591 H 0 0 0 0 0 0 2.7817 5.0124 -1.2017 C 0 0 0 0 0 0 2.8829 4.4105 -2.6037 C 0 0 0 0 0 0 3.3730 3.2879 -2.7472 O 0 0 0 0 0 0 2.3787 5.2484 -3.7772 C 0 0 0 0 0 0 2.4680 4.5247 -5.1306 C 0 0 0 0 0 0 1.9478 5.3969 -6.2548 C 0 0 0 0 0 0 0.6046 5.2926 -6.6741 C 0 0 0 0 0 0 0.1212 6.1119 -7.7133 C 0 0 0 0 0 0 0.9797 7.0404 -8.3347 C 0 0 0 0 0 0 2.3193 7.1469 -7.9175 C 0 0 0 0 0 0 2.8040 6.3271 -6.8805 C 0 0 0 0 0 0 0.5263 7.8411 -9.3397 O 0 0 0 0 0 0 0.3055 5.9057 0.2863 O 0 0 0 0 0 0 -0.6510 6.9346 0.5050 C 0 0 0 0 0 0 -2.6159 5.0566 -0.2052 O 0 0 0 0 0 0 -3.6965 4.2132 -0.5086 C 0 0 0 0 0 0 -3.2036 2.9306 -0.7844 O 0 0 0 0 0 0 5.2026 2.2499 0.6133 H 0 0 0 0 0 0 5.0042 3.9778 0.3725 H 0 0 0 0 0 0 4.2773 3.1982 1.7807 H 0 0 0 0 0 0 2.2725 1.5450 1.3165 H 0 0 0 0 0 0 3.3752 0.7223 0.2266 H 0 0 0 0 0 0 1.0306 0.2562 -0.4138 H 0 0 0 0 0 0 1.8384 1.1253 -1.7028 H 0 0 0 0 0 0 -1.2375 0.9882 -1.0508 H 0 0 0 0 0 0 2.1126 5.8714 -1.2399 H 0 0 0 0 0 0 3.7621 5.4179 -0.9535 H 0 0 0 0 0 0 1.3435 5.5302 -3.5825 H 0 0 0 0 0 0 2.9544 6.1734 -3.8174 H 0 0 0 0 0 0 3.5004 4.2459 -5.3486 H 0 0 0 0 0 0 1.8989 3.5939 -5.1055 H 0 0 0 0 0 0 -0.0628 4.5844 -6.2049 H 0 0 0 0 0 0 -0.9086 6.0203 -8.0257 H 0 0 0 0 0 0 2.9757 7.8584 -8.3978 H 0 0 0 0 0 0 3.8356 6.4190 -6.5736 H 0 0 0 0 0 0 -0.3691 7.6785 -9.5928 H 0 0 0 0 0 0 -1.2089 7.1627 -0.4042 H 0 0 0 0 0 0 -1.3459 6.6736 1.3044 H 0 0 0 0 0 0 -0.1359 7.8464 0.8072 H 0 0 0 0 0 0 -4.3805 4.1691 0.3405 H 0 0 0 0 0 0 -4.2318 4.5964 -1.3788 H 0 0 0 0 0 0 3.2615 2.8199 -0.0594 N 0 3 1 0 0 0 3.5418 2.7053 -1.0331 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 53 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02110564 > 10_S_53_9_12_11 > 53_S_10_2_1_54 > 26.8704 > 9.69979e-05 > 1 > 10_S_53_9_12_11 > 53_S_10_2_1_54 > 10_S_53_9_12_11 > 53_S_10_2_1_54 > ZINC02110564-467 $$$$ ZINC02112468 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.7662 1.1275 0.1093 C 0 0 0 0 0 0 5.3750 2.0333 -0.8939 C 0 0 0 0 0 0 4.0480 2.5027 -0.9399 C 0 0 0 0 0 0 3.0974 2.0774 0.0154 C 0 0 0 0 0 0 3.5011 1.1617 1.0120 C 0 0 0 0 0 0 4.8274 0.6902 1.0618 C 0 0 0 0 0 0 1.7104 2.5718 -0.0287 C 0 0 0 0 0 0 0.6416 1.6590 -0.1489 C 0 0 0 0 0 0 -0.6956 2.1007 -0.1965 C 0 0 0 0 0 0 -0.9860 3.4810 -0.1175 C 0 0 0 0 0 0 0.0793 4.4025 -0.0166 C 0 0 0 0 0 0 1.4090 3.9512 0.0429 C 0 0 0 0 0 0 2.3930 4.8809 0.1927 O 0 0 0 0 0 0 -2.4060 3.8750 -0.1591 C 0 0 0 0 0 0 -3.3476 2.9233 -0.3115 C 0 0 0 0 0 0 -3.0196 1.4841 -0.4150 C 0 0 0 0 0 0 -3.8926 0.6342 -0.5434 O 0 0 0 0 0 0 -1.6951 1.1626 -0.3287 O 0 0 0 0 0 0 -2.7825 5.3434 0.0043 C 0 0 0 0 0 0 -3.2819 5.2775 2.4446 C 0 0 0 0 0 0 -2.7893 5.7305 3.8302 C 0 0 0 0 0 0 -2.7326 7.2613 3.9259 C 0 0 0 0 0 0 -1.8900 7.8343 2.7782 C 0 0 0 0 0 0 -2.4015 7.3403 1.4137 C 0 0 0 0 0 0 6.7835 0.7631 0.1441 H 0 0 0 0 0 0 6.0929 2.3613 -1.6325 H 0 0 0 0 0 0 3.7589 3.1863 -1.7260 H 0 0 0 0 0 0 2.7920 0.8164 1.7507 H 0 0 0 0 0 0 5.1255 -0.0101 1.8294 H 0 0 0 0 0 0 0.8525 0.6005 -0.2161 H 0 0 0 0 0 0 -0.0818 5.4681 0.0083 H 0 0 0 0 0 0 3.2564 4.4856 0.2375 H 0 0 0 0 0 0 -4.3980 3.1747 -0.3488 H 0 0 0 0 0 0 -2.2655 5.9124 -0.7709 H 0 0 0 0 0 0 -3.8499 5.4869 -0.1766 H 0 0 0 0 0 0 -4.3220 5.5783 2.3027 H 0 0 0 0 0 0 -3.2652 4.1872 2.4062 H 0 0 0 0 0 0 -1.8021 5.3111 4.0336 H 0 0 0 0 0 0 -3.4482 5.3371 4.6067 H 0 0 0 0 0 0 -2.3151 7.5640 4.8882 H 0 0 0 0 0 0 -3.7424 7.6746 3.8893 H 0 0 0 0 0 0 -0.8436 7.5532 2.9120 H 0 0 0 0 0 0 -1.9141 8.9253 2.8125 H 0 0 0 0 0 0 -1.7497 7.7281 0.6284 H 0 0 0 0 0 0 -3.3984 7.7418 1.2202 H 0 0 0 0 0 0 -2.4374 5.8534 1.3599 N 0 3 0 0 0 0 -1.4918 5.5462 1.5464 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02112468 > 44.8385 > 0.000119202 > 1 > ZINC02112468-468 $$$$ ZINC02113166 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.0159 7.7294 -4.7318 C 0 0 0 0 0 0 -4.5609 8.0821 -4.4030 C 0 0 0 0 0 0 -4.0838 7.4433 -3.0913 C 0 0 0 0 0 0 -2.6249 7.8023 -2.7624 C 0 0 0 0 0 0 -2.1435 7.1673 -1.4639 C 0 0 0 0 0 0 -2.0398 7.8931 -0.3331 C 0 0 0 0 0 0 -1.5900 7.3103 0.9494 C 0 0 0 0 0 0 -1.4942 7.9688 1.9797 O 0 0 0 0 0 0 -1.2876 5.9778 0.9305 O 0 0 0 0 0 0 -1.3628 5.1981 -0.2028 C 0 0 0 0 0 0 -1.7833 5.7366 -1.4401 C 0 0 0 0 0 0 -1.8288 4.8997 -2.5780 C 0 0 0 0 0 0 -1.4629 3.5438 -2.4828 C 0 0 0 0 0 0 -1.0359 3.0065 -1.2554 C 0 0 0 0 0 0 -0.9994 3.8355 -0.1092 C 0 0 0 0 0 0 -0.5544 3.2570 1.2213 C 0 0 0 0 0 0 0.0997 1.2532 -0.1379 C 0 0 0 0 0 0 -0.7046 1.6699 -1.1998 O 0 0 0 0 0 0 -0.1476 1.1076 2.4278 C 0 0 0 0 0 0 1.3287 1.3261 2.7328 C 0 0 0 0 0 0 2.2855 0.3979 2.2656 C 0 0 0 0 0 0 3.6507 0.5870 2.5451 C 0 0 0 0 0 0 4.0637 1.6999 3.2980 C 0 0 0 0 0 0 3.1148 2.6223 3.7767 C 0 0 0 0 0 0 1.7366 2.4424 3.5019 C 0 0 0 0 0 0 0.7508 3.3081 3.9267 O 0 0 0 0 0 0 1.1272 4.4035 4.7549 C 0 0 0 0 0 0 -6.6936 8.0735 -3.9498 H 0 0 0 0 0 0 -6.3273 8.1976 -5.6663 H 0 0 0 0 0 0 -6.1491 6.6528 -4.8420 H 0 0 0 0 0 0 -4.4612 9.1669 -4.3427 H 0 0 0 0 0 0 -3.9200 7.7606 -5.2252 H 0 0 0 0 0 0 -4.2041 6.3618 -3.1554 H 0 0 0 0 0 0 -4.7287 7.7718 -2.2747 H 0 0 0 0 0 0 -2.5614 8.8875 -2.6652 H 0 0 0 0 0 0 -1.9492 7.5454 -3.5790 H 0 0 0 0 0 0 -2.2974 8.9423 -0.3274 H 0 0 0 0 0 0 -2.1428 5.2827 -3.5380 H 0 0 0 0 0 0 -1.5063 2.9169 -3.3632 H 0 0 0 0 0 0 0.4621 3.6099 1.3957 H 0 0 0 0 0 0 -1.1828 3.6310 2.0312 H 0 0 0 0 0 0 0.1434 0.1630 -0.1453 H 0 0 0 0 0 0 1.1120 1.6532 -0.2372 H 0 0 0 0 0 0 -0.7539 1.4426 3.2712 H 0 0 0 0 0 0 -0.3374 0.0367 2.3421 H 0 0 0 0 0 0 1.9893 -0.4739 1.6993 H 0 0 0 0 0 0 4.3851 -0.1246 2.1917 H 0 0 0 0 0 0 5.1130 1.8432 3.5175 H 0 0 0 0 0 0 3.4773 3.4592 4.3558 H 0 0 0 0 0 0 1.6008 4.0643 5.6775 H 0 0 0 0 0 0 1.8000 5.0864 4.2341 H 0 0 0 0 0 0 0.2380 4.9699 5.0324 H 0 0 0 0 0 0 -0.6070 1.7799 1.1853 N 0 3 1 0 0 0 -1.5881 1.5537 1.1076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 53 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02113166 > 53_S_17_16_19_54 > 9.91524 > 8.88621e-05 > 1 > 53_S_17_16_19_54 > 53_S_17_16_19_54 > ZINC02113166-469 $$$$ ZINC02113209 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.8254 8.7533 0.6849 C 0 0 0 0 0 0 3.9494 8.2177 -0.2140 C 0 0 0 0 0 0 4.8501 7.2196 0.5037 C 0 0 0 0 0 0 6.0729 7.5802 0.9382 C 0 0 0 0 0 0 6.9743 6.6492 1.6500 C 0 0 0 0 0 0 8.0882 6.9868 2.0384 O 0 0 0 0 0 0 6.4931 5.3879 1.8535 O 0 0 0 0 0 0 5.2542 4.9651 1.4199 C 0 0 0 0 0 0 4.3825 5.8384 0.7295 C 0 0 0 0 0 0 3.1324 5.3588 0.2799 C 0 0 0 0 0 0 2.7454 4.0267 0.5280 C 0 0 0 0 0 0 3.6075 3.1596 1.2369 C 0 0 0 0 0 0 4.8674 3.6279 1.6716 C 0 0 0 0 0 0 5.8244 2.7063 2.4144 C 0 0 0 0 0 0 3.2585 1.8488 1.4695 O 0 0 0 0 0 0 1.9002 1.5448 1.4868 C 0 0 0 0 0 0 1.4055 3.5262 0.0224 C 0 0 0 0 0 0 -0.0491 1.5106 -0.2087 C 0 0 1 0 0 0 -0.7160 1.8556 0.5841 H 0 0 0 0 0 0 -0.6311 2.0119 -1.5482 C 0 0 0 0 0 0 -0.0338 -0.0121 -0.1745 C 0 0 0 0 0 0 0.6640 -0.7503 -1.1592 C 0 0 0 0 0 0 0.6919 -2.1568 -1.1026 C 0 0 0 0 0 0 0.0234 -2.8348 -0.0667 C 0 0 0 0 0 0 -0.6785 -2.1073 0.9118 C 0 0 0 0 0 0 -0.7091 -0.7008 0.8588 C 0 0 0 0 0 0 2.2189 9.4857 0.1509 H 0 0 0 0 0 0 2.1606 7.9637 1.0324 H 0 0 0 0 0 0 3.2348 9.2504 1.5655 H 0 0 0 0 0 0 4.5536 9.0709 -0.5277 H 0 0 0 0 0 0 3.5610 7.7865 -1.1369 H 0 0 0 0 0 0 6.4386 8.5851 0.7861 H 0 0 0 0 0 0 2.4647 6.0136 -0.2599 H 0 0 0 0 0 0 6.7339 2.5620 1.8303 H 0 0 0 0 0 0 6.1072 3.1488 3.3703 H 0 0 0 0 0 0 5.3989 1.7247 2.6193 H 0 0 0 0 0 0 1.4045 2.0285 2.3312 H 0 0 0 0 0 0 1.8159 0.4627 1.5992 H 0 0 0 0 0 0 1.2756 3.8695 -1.0046 H 0 0 0 0 0 0 0.6198 3.9813 0.6277 H 0 0 0 0 0 0 -1.5984 1.5428 -1.7386 H 0 0 0 0 0 0 -0.8108 3.0871 -1.5526 H 0 0 0 0 0 0 0.0105 1.7740 -2.3976 H 0 0 0 0 0 0 1.1799 -0.2613 -1.9731 H 0 0 0 0 0 0 1.2212 -2.7233 -1.8571 H 0 0 0 0 0 0 0.0419 -3.9157 -0.0272 H 0 0 0 0 0 0 -1.1985 -2.6346 1.7005 H 0 0 0 0 0 0 -1.2620 -0.1677 1.6200 H 0 0 0 0 0 0 1.3111 2.0479 0.0885 N 0 3 2 0 0 0 1.9202 1.6857 -0.6310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 49 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 49 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02113209 > 18_S_49_21_20_19 > 49_R_16_18_17_50 > 25.0547 > 6.36608e-05 > 1 > 18_S_49_21_20_19 > 49_R_16_18_17_50 > 18_S_49_21_20_19 > 49_R_16_18_17_50 > ZINC02113209-470 $$$$ ZINC02113212 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.9942 5.1556 1.9360 C 0 0 0 0 0 0 -9.4859 4.6527 3.2950 C 0 0 0 0 0 0 -9.2080 3.1543 3.3002 C 0 0 0 0 0 0 -10.0648 2.2945 3.8840 C 0 0 0 0 0 0 -9.8420 0.8330 3.9013 C 0 0 0 0 0 0 -10.6270 0.0586 4.4394 O 0 0 0 0 0 0 -8.7093 0.3926 3.2793 O 0 0 0 0 0 0 -7.7952 1.2306 2.6763 C 0 0 0 0 0 0 -7.9865 2.6314 2.6584 C 0 0 0 0 0 0 -7.0138 3.4571 2.0529 C 0 0 0 0 0 0 -5.8677 2.8942 1.4570 C 0 0 0 0 0 0 -5.6849 1.4910 1.4563 C 0 0 0 0 0 0 -6.6463 0.6626 2.0773 C 0 0 0 0 0 0 -6.4617 -0.8480 2.1136 C 0 0 0 0 0 0 -4.5593 0.9173 0.9055 O 0 0 0 0 0 0 -3.8779 1.6440 -0.0679 C 0 0 0 0 0 0 -4.8295 3.7994 0.8220 C 0 0 0 0 0 0 -2.5254 3.8659 -0.1166 C 0 0 2 0 0 0 -2.5560 4.8753 0.2995 H 0 0 0 0 0 0 -2.7611 4.0132 -1.6370 C 0 0 0 0 0 0 -1.1501 3.3197 0.2479 C 0 0 0 0 0 0 -0.4867 2.3656 -0.5606 C 0 0 0 0 0 0 0.7722 1.8633 -0.1799 C 0 0 0 0 0 0 1.3809 2.3087 1.0073 C 0 0 0 0 0 0 0.7324 3.2613 1.8138 C 0 0 0 0 0 0 -0.5267 3.7653 1.4364 C 0 0 0 0 0 0 -9.2715 4.9940 1.1373 H 0 0 0 0 0 0 -10.9169 4.6468 1.6530 H 0 0 0 0 0 0 -10.2111 6.2237 1.9753 H 0 0 0 0 0 0 -10.2595 4.8672 4.0346 H 0 0 0 0 0 0 -8.6077 5.2050 3.6301 H 0 0 0 0 0 0 -10.9664 2.6514 4.3600 H 0 0 0 0 0 0 -7.1444 4.5289 2.0441 H 0 0 0 0 0 0 -6.3326 -1.1843 3.1428 H 0 0 0 0 0 0 -7.3430 -1.3455 1.7069 H 0 0 0 0 0 0 -5.6002 -1.1867 1.5395 H 0 0 0 0 0 0 -4.4822 1.7315 -0.9734 H 0 0 0 0 0 0 -2.9557 1.1100 -0.2997 H 0 0 0 0 0 0 -4.6441 4.6562 1.4718 H 0 0 0 0 0 0 -5.2399 4.1781 -0.1148 H 0 0 0 0 0 0 -3.7073 4.5073 -1.8575 H 0 0 0 0 0 0 -1.9772 4.6272 -2.0842 H 0 0 0 0 0 0 -2.7609 3.0614 -2.1678 H 0 0 0 0 0 0 -0.9161 2.0019 -1.4826 H 0 0 0 0 0 0 1.2797 1.1371 -0.8008 H 0 0 0 0 0 0 2.3505 1.9251 1.2954 H 0 0 0 0 0 0 1.2101 3.6076 2.7206 H 0 0 0 0 0 0 -0.9934 4.5044 2.0728 H 0 0 0 0 0 0 -3.5688 3.0655 0.5787 N 0 3 2 0 0 0 -3.1801 2.8857 1.4948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 49 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 49 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02113212 > 18_R_49_21_20_19 > 49_R_16_18_17_50 > 25.2052 > 6.54168e-05 > 1 > 18_R_49_21_20_19 > 49_R_16_18_17_50 > 18_R_49_21_20_19 > 49_R_16_18_17_50 > ZINC02113212-471 $$$$ ZINC02113308 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.7269 7.1402 6.1366 C 0 0 0 0 0 0 -1.6961 6.1933 5.8937 O 0 0 0 0 0 0 -1.7570 5.4430 4.7414 C 0 0 0 0 0 0 -0.7258 4.5080 4.5365 C 0 0 0 0 0 0 -0.7040 3.6952 3.3879 C 0 0 0 0 0 0 -1.7197 3.8024 2.4121 C 0 0 0 0 0 0 -2.7546 4.7433 2.6154 C 0 0 0 0 0 0 -2.7768 5.5546 3.7665 C 0 0 0 0 0 0 -1.6989 3.0226 1.3019 N 0 0 0 0 0 0 -1.3500 1.6023 1.3545 C 0 0 0 0 0 0 -0.4025 1.2100 0.2095 C 0 0 0 0 0 0 -1.2386 3.0894 -1.1387 C 0 0 0 0 0 0 -2.1790 3.5044 0.0064 C 0 0 0 0 0 0 -0.1412 1.1463 -2.2483 C 0 0 0 0 0 0 -0.9138 1.2282 -3.5587 C 0 0 0 0 0 0 -0.5700 2.1151 -4.5132 C 0 0 0 0 0 0 -1.3432 2.2847 -5.7624 C 0 0 0 0 0 0 -1.0155 3.1022 -6.6139 O 0 0 0 0 0 0 -2.4563 1.5061 -5.8872 O 0 0 0 0 0 0 -2.8278 0.5608 -4.9565 C 0 0 0 0 0 0 -2.0872 0.3590 -3.7694 C 0 0 0 0 0 0 -2.4836 -0.6621 -2.8736 C 0 0 0 0 0 0 -3.6225 -1.4457 -3.1441 C 0 0 0 0 0 0 -4.3801 -1.2281 -4.3196 C 0 0 0 0 0 0 -3.9673 -0.2244 -5.2158 C 0 0 0 0 0 0 -5.5064 -1.9415 -4.6613 O 0 0 0 0 0 0 -5.9147 -3.0111 -3.8200 C 0 0 0 0 0 0 -2.5360 7.6445 7.0839 H 0 0 0 0 0 0 -2.7592 7.9036 5.3582 H 0 0 0 0 0 0 -3.7024 6.6578 6.2116 H 0 0 0 0 0 0 0.0596 4.4191 5.2732 H 0 0 0 0 0 0 0.1184 3.0072 3.2690 H 0 0 0 0 0 0 -3.5596 4.8476 1.9038 H 0 0 0 0 0 0 -3.5905 6.2543 3.8811 H 0 0 0 0 0 0 -2.2740 1.0245 1.2917 H 0 0 0 0 0 0 -0.9054 1.3282 2.3122 H 0 0 0 0 0 0 -0.2442 0.1304 0.2288 H 0 0 0 0 0 0 0.5735 1.6751 0.3624 H 0 0 0 0 0 0 -0.3011 3.6435 -1.0592 H 0 0 0 0 0 0 -1.6925 3.3779 -2.0878 H 0 0 0 0 0 0 -2.2633 4.5933 0.0090 H 0 0 0 0 0 0 -3.1860 3.1185 -0.1628 H 0 0 0 0 0 0 0.7755 1.7368 -2.3097 H 0 0 0 0 0 0 0.1762 0.1124 -2.1006 H 0 0 0 0 0 0 0.2832 2.7671 -4.3922 H 0 0 0 0 0 0 -1.9253 -0.8884 -1.9794 H 0 0 0 0 0 0 -3.8957 -2.2189 -2.4409 H 0 0 0 0 0 0 -4.5320 -0.0630 -6.1236 H 0 0 0 0 0 0 -6.7999 -3.4844 -4.2451 H 0 0 0 0 0 0 -5.1400 -3.7750 -3.7403 H 0 0 0 0 0 0 -6.1787 -2.6565 -2.8229 H 0 0 0 0 0 0 -0.9582 1.6286 -1.1025 N 0 3 0 0 0 0 -1.8617 1.1821 -1.1690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 52 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 52 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02113308 > 50.2866 > 5.4765e-05 > 1 > ZINC02113308-472 $$$$ ZINC02113665 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.0277 3.2846 0.5214 C 0 0 0 0 0 0 -1.1267 2.7049 1.6176 C 0 0 0 0 0 0 -1.8352 2.6213 2.9768 C 0 0 0 0 0 0 -0.9280 2.0424 4.0758 C 0 0 0 0 0 0 -1.6316 1.9393 5.4237 C 0 0 0 0 0 0 -1.3798 2.8262 6.4057 C 0 0 0 0 0 0 -2.0493 2.7706 7.7227 C 0 0 0 0 0 0 -1.8097 3.5807 8.6124 O 0 0 0 0 0 0 -2.9551 1.7630 7.8920 O 0 0 0 0 0 0 -3.2415 0.8240 6.9237 C 0 0 0 0 0 0 -2.6037 0.8551 5.6622 C 0 0 0 0 0 0 -2.9058 -0.1402 4.7066 C 0 0 0 0 0 0 -3.8461 -1.1486 4.9967 C 0 0 0 0 0 0 -4.5001 -1.1687 6.2510 C 0 0 0 0 0 0 -4.1868 -0.1869 7.2173 C 0 0 0 0 0 0 -4.8577 -0.2000 8.5835 C 0 0 0 0 0 0 -5.4037 -2.1605 6.5655 O 0 0 0 0 0 0 -6.0350 -2.8056 5.5062 C 0 0 0 0 0 0 -4.1475 -2.2163 3.9621 C 0 0 0 0 0 0 -5.3608 -4.3569 3.5933 C 0 0 0 0 0 0 -4.2304 -5.1754 2.9292 C 0 0 1 0 0 0 -3.5697 -4.4973 2.3878 H 0 0 0 0 0 0 -3.3619 -5.9396 3.9473 C 0 0 0 0 0 0 -4.8170 -6.1200 1.8911 C 0 0 0 0 0 0 -5.6104 -7.2236 2.2814 C 0 0 0 0 0 0 -6.1596 -8.0826 1.3103 C 0 0 0 0 0 0 -5.9209 -7.8468 -0.0561 C 0 0 0 0 0 0 -5.1300 -6.7524 -0.4519 C 0 0 0 0 0 0 -4.5795 -5.8919 0.5171 C 0 0 0 0 0 0 -2.9178 2.6735 0.3707 H 0 0 0 0 0 0 -2.3531 4.2953 0.7711 H 0 0 0 0 0 0 -1.4972 3.3372 -0.4301 H 0 0 0 0 0 0 -0.7846 1.7144 1.3152 H 0 0 0 0 0 0 -0.2321 3.3235 1.7075 H 0 0 0 0 0 0 -2.1645 3.6187 3.2735 H 0 0 0 0 0 0 -2.7410 2.0245 2.8746 H 0 0 0 0 0 0 -0.5104 1.0754 3.7946 H 0 0 0 0 0 0 -0.0684 2.7067 4.1825 H 0 0 0 0 0 0 -0.6732 3.6293 6.2562 H 0 0 0 0 0 0 -2.4158 -0.1332 3.7443 H 0 0 0 0 0 0 -5.3248 0.7652 8.7830 H 0 0 0 0 0 0 -5.6301 -0.9629 8.6723 H 0 0 0 0 0 0 -4.1164 -0.3803 9.3627 H 0 0 0 0 0 0 -6.6290 -3.6252 5.9150 H 0 0 0 0 0 0 -6.6943 -2.1178 4.9712 H 0 0 0 0 0 0 -3.2107 -2.5528 3.5167 H 0 0 0 0 0 0 -4.7477 -1.7654 3.1698 H 0 0 0 0 0 0 -6.0350 -5.0450 4.1061 H 0 0 0 0 0 0 -5.9625 -3.8577 2.8311 H 0 0 0 0 0 0 -2.5998 -6.5270 3.4311 H 0 0 0 0 0 0 -2.8336 -5.2737 4.6292 H 0 0 0 0 0 0 -3.9470 -6.6370 4.5483 H 0 0 0 0 0 0 -5.8044 -7.4337 3.3230 H 0 0 0 0 0 0 -6.7615 -8.9293 1.6105 H 0 0 0 0 0 0 -6.3394 -8.5095 -0.8011 H 0 0 0 0 0 0 -4.9430 -6.5785 -1.5026 H 0 0 0 0 0 0 -3.9707 -5.0630 0.1852 H 0 0 0 0 0 0 -4.8713 -3.3552 4.5723 N 0 3 2 0 0 0 -4.2107 -3.8327 5.1700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 58 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC02113665 > 21_S_20_24_23_22 > 58_S_18_19_20_59 > 28.2173 > 8.03729e-05 > 1 > 21_S_20_24_23_22 > 58_S_18_19_20_59 > 21_S_20_24_23_22 > 58_S_18_19_20_59 > ZINC02113665-473 $$$$ ZINC02113802 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.4188 1.5982 1.3615 C 0 0 0 0 0 0 0.1198 1.0231 0.0467 C 0 0 0 0 0 0 -0.6320 1.5584 -1.1800 C 0 0 0 0 0 0 -0.0918 0.9766 -2.4972 C 0 0 0 0 0 0 -0.8305 1.5080 -3.7191 C 0 0 0 0 0 0 -1.7504 0.7563 -4.3551 C 0 0 0 0 0 0 -2.4974 1.2411 -5.5354 C 0 0 0 0 0 0 -3.3366 0.5603 -6.1151 O 0 0 0 0 0 0 -2.2053 2.5098 -5.9528 O 0 0 0 0 0 0 -1.2643 3.3110 -5.3442 C 0 0 0 0 0 0 -0.5364 2.8654 -4.2173 C 0 0 0 0 0 0 0.4258 3.7205 -3.6343 C 0 0 0 0 0 0 0.6560 5.0030 -4.1661 C 0 0 0 0 0 0 -0.0607 5.4439 -5.2926 C 0 0 0 0 0 0 -1.0329 4.6006 -5.8753 C 0 0 0 0 0 0 -1.8339 5.0843 -7.0716 C 0 0 0 0 0 0 -0.1340 6.9434 -7.1130 C 0 0 0 0 0 0 0.1802 6.7077 -5.7759 O 0 0 0 0 0 0 -2.2609 7.0227 -8.5815 C 0 0 1 0 0 0 -1.6937 6.5618 -9.3929 H 0 0 0 0 0 0 -3.7399 6.6214 -8.7713 C 0 0 0 0 0 0 -2.1012 8.5327 -8.7009 C 0 0 0 0 0 0 -2.8176 9.4051 -7.8480 C 0 0 0 0 0 0 -2.6426 10.7983 -7.9510 C 0 0 0 0 0 0 -1.7553 11.3294 -8.9051 C 0 0 0 0 0 0 -1.0452 10.4681 -9.7615 C 0 0 0 0 0 0 -1.2175 9.0744 -9.6618 C 0 0 0 0 0 0 -0.3266 2.6843 1.3880 H 0 0 0 0 0 0 -1.4705 1.3467 1.5029 H 0 0 0 0 0 0 0.1322 1.1996 2.2141 H 0 0 0 0 0 0 0.0486 -0.0652 0.0771 H 0 0 0 0 0 0 1.1815 1.2587 -0.0388 H 0 0 0 0 0 0 -1.6921 1.3166 -1.0870 H 0 0 0 0 0 0 -0.5699 2.6466 -1.1909 H 0 0 0 0 0 0 0.9807 1.1424 -2.6051 H 0 0 0 0 0 0 -0.2143 -0.1072 -2.4589 H 0 0 0 0 0 0 -1.9818 -0.2403 -4.0078 H 0 0 0 0 0 0 0.9994 3.4084 -2.7737 H 0 0 0 0 0 0 1.3933 5.6471 -3.7062 H 0 0 0 0 0 0 -1.5055 4.5254 -7.9495 H 0 0 0 0 0 0 -2.8855 4.8491 -6.9031 H 0 0 0 0 0 0 0.5143 6.3625 -7.7726 H 0 0 0 0 0 0 0.0331 8.0056 -7.2993 H 0 0 0 0 0 0 -3.8757 5.5428 -8.8546 H 0 0 0 0 0 0 -4.3775 6.9789 -7.9619 H 0 0 0 0 0 0 -4.1311 7.0474 -9.6972 H 0 0 0 0 0 0 -3.5140 9.0304 -7.1115 H 0 0 0 0 0 0 -3.1932 11.4671 -7.3031 H 0 0 0 0 0 0 -1.6258 12.4003 -8.9866 H 0 0 0 0 0 0 -0.3719 10.8828 -10.4998 H 0 0 0 0 0 0 -0.6647 8.4364 -10.3377 H 0 0 0 0 0 0 -1.6723 6.5410 -7.2971 N 0 3 1 0 0 0 -2.1865 7.0065 -6.5632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 52 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02113802 > 19_S_52_22_21_20 > 52_R_17_19_16_53 > 22.4512 > 4.57004e-05 > 1 > 19_S_52_22_21_20 > 52_R_17_19_16_53 > 19_S_52_22_21_20 > 52_R_17_19_16_53 > ZINC02113802-474 $$$$ ZINC02113805 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.7264 8.6932 -2.5351 C 0 0 0 0 0 0 -2.2669 7.9955 -1.2819 C 0 0 0 0 0 0 -2.1693 6.4663 -1.3729 C 0 0 0 0 0 0 -2.7159 5.7692 -0.1157 C 0 0 0 0 0 0 -2.6171 4.2511 -0.1975 C 0 0 0 0 0 0 -3.7019 3.4987 -0.4671 C 0 0 0 0 0 0 -3.6439 2.0247 -0.5679 C 0 0 0 0 0 0 -4.6288 1.3373 -0.8156 O 0 0 0 0 0 0 -2.4158 1.4562 -0.3736 O 0 0 0 0 0 0 -1.2814 2.1816 -0.0828 C 0 0 0 0 0 0 -1.3159 3.5909 0.0220 C 0 0 0 0 0 0 -0.1277 4.2896 0.3331 C 0 0 0 0 0 0 1.0786 3.5927 0.5327 C 0 0 0 0 0 0 1.1142 2.1902 0.4375 C 0 0 0 0 0 0 -0.0683 1.4836 0.1165 C 0 0 0 0 0 0 -0.0325 -0.0289 -0.0141 C 0 0 0 0 0 0 2.2750 0.2031 0.9835 C 0 0 0 0 0 0 2.3181 1.5488 0.6210 O 0 0 0 0 0 0 1.4691 -2.0073 -0.1319 C 0 0 2 0 0 0 0.6575 -2.3828 -0.7591 H 0 0 0 0 0 0 1.2974 -2.6773 1.2503 C 0 0 0 0 0 0 2.7529 -2.3967 -0.8549 C 0 0 0 0 0 0 2.7448 -2.4917 -2.2657 C 0 0 0 0 0 0 3.9204 -2.8246 -2.9651 C 0 0 0 0 0 0 5.1142 -3.0669 -2.2618 C 0 0 0 0 0 0 5.1315 -2.9810 -0.8580 C 0 0 0 0 0 0 3.9576 -2.6487 -0.1554 C 0 0 0 0 0 0 -0.6749 8.4565 -2.6999 H 0 0 0 0 0 0 -2.2814 8.3952 -3.4253 H 0 0 0 0 0 0 -1.8100 9.7767 -2.4428 H 0 0 0 0 0 0 -3.3062 8.2904 -1.1290 H 0 0 0 0 0 0 -1.7162 8.3497 -0.4093 H 0 0 0 0 0 0 -1.1305 6.1836 -1.5435 H 0 0 0 0 0 0 -2.7243 6.1209 -2.2467 H 0 0 0 0 0 0 -3.7664 6.0458 -0.0102 H 0 0 0 0 0 0 -2.2301 6.1289 0.7922 H 0 0 0 0 0 0 -4.6647 3.9607 -0.6312 H 0 0 0 0 0 0 -0.1220 5.3662 0.4221 H 0 0 0 0 0 0 1.9802 4.1432 0.7653 H 0 0 0 0 0 0 -0.5416 -0.4531 0.8521 H 0 0 0 0 0 0 -0.5855 -0.3362 -0.9033 H 0 0 0 0 0 0 1.8742 0.0919 1.9933 H 0 0 0 0 0 0 3.2941 -0.1845 0.9561 H 0 0 0 0 0 0 1.3648 -3.7627 1.1560 H 0 0 0 0 0 0 2.0530 -2.3737 1.9744 H 0 0 0 0 0 0 0.3227 -2.4633 1.6891 H 0 0 0 0 0 0 1.8412 -2.3228 -2.8351 H 0 0 0 0 0 0 3.9104 -2.9028 -4.0440 H 0 0 0 0 0 0 6.0160 -3.3276 -2.7994 H 0 0 0 0 0 0 6.0503 -3.1776 -0.3218 H 0 0 0 0 0 0 4.0121 -2.6000 0.9223 H 0 0 0 0 0 0 1.3586 -0.5241 -0.0994 N 0 3 1 0 0 0 1.6941 -0.2295 -1.0067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 52 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02113805 > 19_R_52_22_21_20 > 52_R_17_19_16_53 > 22.6017 > 8.11019e-05 > 1 > 19_R_52_22_21_20 > 52_R_17_19_16_53 > 19_R_52_22_21_20 > 52_R_17_19_16_53 > ZINC02113805-475 $$$$ ZINC02113849 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.3528 6.7211 -0.1632 C 0 0 0 0 0 0 2.0850 6.1002 -1.3617 C 0 0 0 0 0 0 3.2267 5.1825 -0.9412 C 0 0 0 0 0 0 4.5080 5.5889 -1.0281 C 0 0 0 0 0 0 5.6455 4.7376 -0.6195 C 0 0 0 0 0 0 6.8093 5.1160 -0.7066 O 0 0 0 0 0 0 5.3250 3.5019 -0.1354 O 0 0 0 0 0 0 4.0318 3.0337 -0.0355 C 0 0 0 0 0 0 2.9321 3.8298 -0.4305 C 0 0 0 0 0 0 1.6248 3.3036 -0.3362 C 0 0 0 0 0 0 1.4115 2.0023 0.1604 C 0 0 0 0 0 0 2.5092 1.2121 0.5747 C 0 0 0 0 0 0 3.8201 1.7275 0.4650 C 0 0 0 0 0 0 5.0208 0.8888 0.8799 C 0 0 0 0 0 0 2.3286 -0.0737 1.0362 O 0 0 0 0 0 0 1.0795 -0.4013 1.5582 C 0 0 0 0 0 0 0.0015 1.4506 0.2442 C 0 0 0 0 0 0 -1.3356 -0.5718 0.6807 C 0 0 0 0 0 0 -1.3348 -2.0816 0.5441 C 0 0 0 0 0 0 -1.3226 -2.6756 -0.7376 C 0 0 0 0 0 0 -1.3031 -4.0777 -0.8650 C 0 0 0 0 0 0 -1.3001 -4.8906 0.2839 C 0 0 0 0 0 0 -1.3230 -4.3030 1.5625 C 0 0 0 0 0 0 -1.3429 -2.9015 1.6945 C 0 0 0 0 0 0 2.0385 7.3061 0.4514 H 0 0 0 0 0 0 0.5627 7.3938 -0.4988 H 0 0 0 0 0 0 0.8962 5.9690 0.4788 H 0 0 0 0 0 0 2.4954 6.9189 -1.9557 H 0 0 0 0 0 0 1.4004 5.5766 -2.0293 H 0 0 0 0 0 0 4.7505 6.5744 -1.3979 H 0 0 0 0 0 0 0.7789 3.8989 -0.6461 H 0 0 0 0 0 0 5.6399 0.6663 0.0102 H 0 0 0 0 0 0 5.6343 1.4368 1.5961 H 0 0 0 0 0 0 4.7414 -0.0564 1.3436 H 0 0 0 0 0 0 0.8979 0.1337 2.4928 H 0 0 0 0 0 0 1.0742 -1.4750 1.7531 H 0 0 0 0 0 0 -0.5466 1.7013 -0.6656 H 0 0 0 0 0 0 -0.5056 1.9366 1.0797 H 0 0 0 0 0 0 -1.6960 -0.2789 1.6685 H 0 0 0 0 0 0 -2.0444 -0.1666 -0.0441 H 0 0 0 0 0 0 -1.3376 -2.0758 -1.6370 H 0 0 0 0 0 0 -1.2974 -4.5371 -1.8445 H 0 0 0 0 0 0 -1.2898 -5.9677 0.1842 H 0 0 0 0 0 0 -1.3315 -4.9339 2.4413 H 0 0 0 0 0 0 -1.3692 -2.4746 2.6878 H 0 0 0 0 0 0 0.0155 -0.0145 0.4387 N 0 3 2 0 0 0 0.3357 -0.4204 -0.4297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 46 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02113849 > 46_S_16_17_18_47 > 20.415 > 7.38981e-05 > 1 > 46_S_16_17_18_47 > 46_S_16_17_18_47 > ZINC02113849-476 $$$$ ZINC02114067 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 1.8626 8.6690 -8.4384 C 0 0 0 0 0 0 2.7930 9.3681 -7.6460 C 0 0 0 0 0 0 3.5104 8.6927 -6.6398 C 0 0 0 0 0 0 3.2981 7.3149 -6.4211 C 0 0 0 0 0 0 2.3685 6.6161 -7.2212 C 0 0 0 0 0 0 1.6518 7.2931 -8.2269 C 0 0 0 0 0 0 4.0634 6.5929 -5.3277 C 0 0 0 0 0 0 3.5463 6.9291 -3.9126 C 0 0 0 0 0 0 4.3546 6.1981 -2.8263 C 0 0 0 0 0 0 3.8306 6.5246 -1.4166 C 0 0 0 0 0 0 1.5689 6.9286 -2.3053 C 0 0 0 0 0 0 2.0478 6.6120 -3.7315 C 0 0 0 0 0 0 1.8842 6.3696 0.1010 C 0 0 0 0 0 0 0.5518 5.6589 0.3093 C 0 0 0 0 0 0 -0.5821 6.3548 0.5221 C 0 0 0 0 0 0 -1.9049 5.7084 0.6616 C 0 0 0 0 0 0 -2.9226 6.3641 0.8488 O 0 0 0 0 0 0 -1.9250 4.3498 0.5378 O 0 0 0 0 0 0 -0.7935 3.5876 0.3497 C 0 0 0 0 0 0 0.4939 4.1866 0.2391 C 0 0 0 0 0 0 1.6448 3.3679 0.0896 C 0 0 0 0 0 0 1.4622 1.9792 0.0217 C 0 0 0 0 0 0 0.2138 1.4050 0.1104 C 0 0 0 0 0 0 -0.9406 2.1827 0.2799 C 0 0 0 0 0 0 0.3275 0.0569 0.0190 O 0 0 0 0 0 0 1.7007 -0.2085 -0.1140 C 0 0 0 0 0 0 2.4006 1.0126 -0.1283 O 0 0 0 0 0 0 1.3167 9.1866 -9.2147 H 0 0 0 0 0 0 2.9600 10.4222 -7.8168 H 0 0 0 0 0 0 4.2271 9.2391 -6.0438 H 0 0 0 0 0 0 2.2005 5.5589 -7.0750 H 0 0 0 0 0 0 0.9438 6.7568 -8.8429 H 0 0 0 0 0 0 5.1172 6.8627 -5.4180 H 0 0 0 0 0 0 4.0149 5.5177 -5.5073 H 0 0 0 0 0 0 3.6810 8.0029 -3.7669 H 0 0 0 0 0 0 5.4072 6.4796 -2.8977 H 0 0 0 0 0 0 4.3204 5.1204 -2.9974 H 0 0 0 0 0 0 3.9952 7.5806 -1.1921 H 0 0 0 0 0 0 4.4052 5.9558 -0.6831 H 0 0 0 0 0 0 0.5163 6.6534 -2.2220 H 0 0 0 0 0 0 1.6242 8.0042 -2.1254 H 0 0 0 0 0 0 1.4522 7.1927 -4.4389 H 0 0 0 0 0 0 1.8562 5.5643 -3.9701 H 0 0 0 0 0 0 1.7873 7.4342 0.3248 H 0 0 0 0 0 0 2.5982 5.9734 0.8256 H 0 0 0 0 0 0 -0.5745 7.4339 0.5805 H 0 0 0 0 0 0 2.6498 3.7550 0.0444 H 0 0 0 0 0 0 -1.9122 1.7162 0.3616 H 0 0 0 0 0 0 2.0371 -0.8178 0.7268 H 0 0 0 0 0 0 1.8810 -0.7530 -1.0423 H 0 0 0 0 0 0 2.3836 6.2027 -1.2916 N 0 3 0 0 0 0 2.2920 5.2195 -1.5096 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 51 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 51 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02114067 > 57.8543 > 0.00010763 > 1 > ZINC02114067-477 $$$$ ZINC02114530 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.2149 0.1365 -0.1271 C 0 0 0 0 0 0 -0.3179 1.6685 -0.0987 C 0 0 0 0 0 0 -0.9459 2.1910 1.1878 C 0 0 0 0 0 0 -2.2223 2.6206 1.2089 C 0 0 0 0 0 0 -2.8758 3.1229 2.4362 C 0 0 0 0 0 0 -4.0380 3.5161 2.4439 O 0 0 0 0 0 0 -2.1093 3.1217 3.5660 O 0 0 0 0 0 0 -0.7959 2.7027 3.5965 C 0 0 0 0 0 0 -0.1513 2.2289 2.4306 C 0 0 0 0 0 0 1.2027 1.8333 2.4982 C 0 0 0 0 0 0 1.9061 1.8943 3.7176 C 0 0 0 0 0 0 1.2563 2.3499 4.8902 C 0 0 0 0 0 0 -0.0930 2.7634 4.8228 C 0 0 0 0 0 0 -0.8090 3.2805 6.0626 C 0 0 0 0 0 0 1.9301 2.4478 6.0897 O 0 0 0 0 0 0 3.0577 1.6492 6.2593 C 0 0 0 0 0 0 3.3628 1.4737 3.7668 C 0 0 0 0 0 0 5.4096 1.5382 5.1956 C 0 0 0 0 0 0 5.6043 0.0350 5.4854 C 0 0 0 0 0 0 7.0700 -0.2962 5.6707 C 0 0 0 0 0 0 7.8441 -0.7438 4.5797 C 0 0 0 0 0 0 9.2110 -1.0378 4.7523 C 0 0 0 0 0 0 9.8229 -0.8876 6.0210 C 0 0 0 0 0 0 9.0401 -0.4422 7.1035 C 0 0 0 0 0 0 7.6738 -0.1491 6.9362 C 0 0 0 0 0 0 11.1493 -1.1483 6.2805 O 0 0 0 0 0 0 11.9571 -1.6503 5.2254 C 0 0 0 0 0 0 -1.2002 -0.3217 -0.0298 H 0 0 0 0 0 0 0.2104 -0.2051 -1.0715 H 0 0 0 0 0 0 0.4092 -0.2522 0.6764 H 0 0 0 0 0 0 0.6476 2.1439 -0.2728 H 0 0 0 0 0 0 -0.9430 1.9711 -0.9408 H 0 0 0 0 0 0 -2.8256 2.6026 0.3131 H 0 0 0 0 0 0 1.7077 1.4807 1.6114 H 0 0 0 0 0 0 -1.7395 2.7326 6.2171 H 0 0 0 0 0 0 -0.2161 3.1804 6.9708 H 0 0 0 0 0 0 -1.0584 4.3347 5.9380 H 0 0 0 0 0 0 3.5458 1.9367 7.1925 H 0 0 0 0 0 0 2.7737 0.5954 6.3097 H 0 0 0 0 0 0 3.3970 0.3857 3.7052 H 0 0 0 0 0 0 3.8930 1.8713 2.8998 H 0 0 0 0 0 0 5.9815 1.8203 4.3096 H 0 0 0 0 0 0 5.8302 2.1183 6.0190 H 0 0 0 0 0 0 5.0731 -0.2673 6.3890 H 0 0 0 0 0 0 5.2145 -0.5843 4.6769 H 0 0 0 0 0 0 7.4045 -0.8732 3.6013 H 0 0 0 0 0 0 9.7727 -1.3805 3.8962 H 0 0 0 0 0 0 9.5005 -0.3308 8.0753 H 0 0 0 0 0 0 7.1045 0.1831 7.7925 H 0 0 0 0 0 0 12.0287 -0.9366 4.4036 H 0 0 0 0 0 0 12.9666 -1.8252 5.5975 H 0 0 0 0 0 0 11.5764 -2.6004 4.8482 H 0 0 0 0 0 0 3.9957 1.9552 5.0137 N 0 3 2 0 0 0 4.0231 2.9617 4.9161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 53 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02114530 > 53_S_16_17_18_54 > 28.4007 > 8.36385e-05 > 1 > 53_S_16_17_18_54 > 53_S_16_17_18_54 > ZINC02114530-478 $$$$ ZINC02114690 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.0625 1.8966 -0.5203 C 0 0 0 0 0 0 6.7536 2.6203 -0.8559 C 0 0 0 0 0 0 6.2330 3.4652 0.3192 C 0 0 0 0 0 0 4.9267 4.1802 -0.0049 C 0 0 0 0 0 0 4.9102 5.4971 -0.2872 C 0 0 0 0 0 0 3.6681 6.2271 -0.6193 C 0 0 0 0 0 0 3.6631 7.4279 -0.8709 O 0 0 0 0 0 0 2.5224 5.4846 -0.6324 O 0 0 0 0 0 0 2.4831 4.1373 -0.3409 C 0 0 0 0 0 0 3.6591 3.4249 -0.0112 C 0 0 0 0 0 0 3.5727 2.0513 0.3063 C 0 0 0 0 0 0 2.3297 1.3883 0.2814 C 0 0 0 0 0 0 1.1550 2.0953 -0.0678 C 0 0 0 0 0 0 1.2339 3.4735 -0.3681 C 0 0 0 0 0 0 -0.0178 4.2636 -0.7232 C 0 0 0 0 0 0 -0.0754 1.4740 -0.0713 O 0 0 0 0 0 0 -0.0928 0.0905 -0.2245 C 0 0 0 0 0 0 2.2542 -0.0845 0.6359 C 0 0 0 0 0 0 0.7159 -1.9496 1.1207 C 0 0 0 0 0 0 -0.5869 -2.3267 1.8486 C 0 0 0 0 0 0 -0.6686 -3.8211 2.0753 C 0 0 0 0 0 0 -1.2269 -4.6585 1.0853 C 0 0 0 0 0 0 -1.2886 -6.0501 1.2908 C 0 0 0 0 0 0 -0.7946 -6.6095 2.4843 C 0 0 0 0 0 0 -0.2406 -5.7770 3.4751 C 0 0 0 0 0 0 -0.1773 -4.3849 3.2727 C 0 0 0 0 0 0 8.8497 2.6053 -0.2594 H 0 0 0 0 0 0 7.9375 1.2128 0.3196 H 0 0 0 0 0 0 8.4159 1.3148 -1.3724 H 0 0 0 0 0 0 6.0095 1.8865 -1.1641 H 0 0 0 0 0 0 6.9154 3.2656 -1.7212 H 0 0 0 0 0 0 6.9909 4.2158 0.5511 H 0 0 0 0 0 0 6.1242 2.8765 1.2304 H 0 0 0 0 0 0 5.8243 6.0726 -0.2897 H 0 0 0 0 0 0 4.4628 1.4998 0.5704 H 0 0 0 0 0 0 -0.2135 5.0173 0.0401 H 0 0 0 0 0 0 0.1189 4.7787 -1.6749 H 0 0 0 0 0 0 -0.9053 3.6387 -0.8135 H 0 0 0 0 0 0 -1.1224 -0.2459 -0.0987 H 0 0 0 0 0 0 0.2534 -0.1908 -1.2220 H 0 0 0 0 0 0 2.8828 -0.2857 1.5052 H 0 0 0 0 0 0 2.6543 -0.6602 -0.2008 H 0 0 0 0 0 0 0.7800 -2.4658 0.1608 H 0 0 0 0 0 0 1.5544 -2.3101 1.7201 H 0 0 0 0 0 0 -0.6533 -1.8214 2.8138 H 0 0 0 0 0 0 -1.4674 -2.0220 1.2819 H 0 0 0 0 0 0 -1.6186 -4.2493 0.1649 H 0 0 0 0 0 0 -1.7205 -6.6929 0.5362 H 0 0 0 0 0 0 -0.8470 -7.6779 2.6431 H 0 0 0 0 0 0 0.1302 -6.2105 4.3936 H 0 0 0 0 0 0 0.2452 -3.7638 4.0496 H 0 0 0 0 0 0 0.8582 -0.4877 0.9143 N 0 3 2 0 0 0 0.6099 -0.0350 1.7834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 52 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02114690 > 52_S_17_18_19_53 > 27.2872 > 7.07935e-05 > 1 > 52_S_17_18_19_53 > 52_S_17_18_19_53 > ZINC02114690-479 $$$$ ZINC02115523 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.9286 9.7429 -0.0797 C 0 0 0 0 0 0 2.8333 8.7502 0.6591 C 0 0 0 0 0 0 3.9609 8.2071 -0.2350 C 0 0 0 0 0 0 4.8584 7.2121 0.4909 C 0 0 0 0 0 0 6.0801 7.5731 0.9284 C 0 0 0 0 0 0 6.9776 6.6441 1.6476 C 0 0 0 0 0 0 8.0903 6.9820 2.0389 O 0 0 0 0 0 0 6.4940 5.3841 1.8546 O 0 0 0 0 0 0 5.2563 4.9610 1.4181 C 0 0 0 0 0 0 4.3884 5.8323 0.7206 C 0 0 0 0 0 0 3.1393 5.3525 0.2683 C 0 0 0 0 0 0 2.7494 4.0222 0.5209 C 0 0 0 0 0 0 3.6076 3.1569 1.2367 C 0 0 0 0 0 0 4.8667 3.6253 1.6739 C 0 0 0 0 0 0 5.8196 2.7056 2.4242 C 0 0 0 0 0 0 3.2557 1.8477 1.4736 O 0 0 0 0 0 0 1.8969 1.5459 1.4875 C 0 0 0 0 0 0 1.4105 3.5217 0.0126 C 0 0 0 0 0 0 -0.0468 1.5077 -0.2145 C 0 0 1 0 0 0 -0.7157 1.8573 0.5746 H 0 0 0 0 0 0 -0.6234 2.0042 -1.5581 C 0 0 0 0 0 0 -0.0342 -0.0149 -0.1736 C 0 0 0 0 0 0 0.6656 -0.7585 -1.1528 C 0 0 0 0 0 0 0.6909 -2.1648 -1.0900 C 0 0 0 0 0 0 0.0178 -2.8372 -0.0534 C 0 0 0 0 0 0 -0.6861 -2.1043 0.9197 C 0 0 0 0 0 0 -0.7140 -0.6980 0.8604 C 0 0 0 0 0 0 2.4965 10.6019 -0.4396 H 0 0 0 0 0 0 1.4444 9.2793 -0.9394 H 0 0 0 0 0 0 1.1457 10.1214 0.5785 H 0 0 0 0 0 0 2.2242 7.9361 1.0507 H 0 0 0 0 0 0 3.2686 9.2449 1.5292 H 0 0 0 0 0 0 4.5701 9.0548 -0.5544 H 0 0 0 0 0 0 3.5775 7.7665 -1.1556 H 0 0 0 0 0 0 6.4475 8.5770 0.7732 H 0 0 0 0 0 0 2.4741 6.0057 -0.2767 H 0 0 0 0 0 0 6.7318 2.5589 1.8450 H 0 0 0 0 0 0 6.0981 3.1510 3.3801 H 0 0 0 0 0 0 5.3927 1.7249 2.6302 H 0 0 0 0 0 0 1.3989 2.0341 2.3281 H 0 0 0 0 0 0 1.8104 0.4645 1.6043 H 0 0 0 0 0 0 1.2848 3.8607 -1.0163 H 0 0 0 0 0 0 0.6234 3.9809 0.6131 H 0 0 0 0 0 0 -0.8013 3.0797 -1.5677 H 0 0 0 0 0 0 0.0206 1.7616 -2.4042 H 0 0 0 0 0 0 -1.5909 1.5360 -1.7496 H 0 0 0 0 0 0 1.1850 -0.2740 -1.9670 H 0 0 0 0 0 0 1.2217 -2.7355 -1.8403 H 0 0 0 0 0 0 0.0343 -3.9180 -0.0092 H 0 0 0 0 0 0 -1.2095 -2.6273 1.7089 H 0 0 0 0 0 0 -1.2686 -0.1606 1.6175 H 0 0 0 0 0 0 1.3134 2.0439 0.0850 N 0 3 2 0 0 0 1.9242 1.6775 -0.6308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 52 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 52 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02115523 > 19_S_52_22_21_20 > 52_R_17_19_18_53 > 25.9385 > 0.000110651 > 1 > 19_S_52_22_21_20 > 52_R_17_19_18_53 > 19_S_52_22_21_20 > 52_R_17_19_18_53 > ZINC02115523-480 $$$$ ZINC02115527 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -10.3038 6.6244 1.8034 C 0 0 0 0 0 0 -10.0245 5.1176 1.8355 C 0 0 0 0 0 0 -9.5188 4.6443 3.2089 C 0 0 0 0 0 0 -9.2301 3.1483 3.2448 C 0 0 0 0 0 0 -10.0838 2.2928 3.8394 C 0 0 0 0 0 0 -9.8491 0.8339 3.8860 C 0 0 0 0 0 0 -10.6314 0.0633 4.4335 O 0 0 0 0 0 0 -8.7086 0.3911 3.2800 O 0 0 0 0 0 0 -7.7972 1.2250 2.6672 C 0 0 0 0 0 0 -7.9999 2.6235 2.6213 C 0 0 0 0 0 0 -7.0299 3.4458 2.0066 C 0 0 0 0 0 0 -5.8755 2.8812 1.4288 C 0 0 0 0 0 0 -5.6812 1.4799 1.4560 C 0 0 0 0 0 0 -6.6397 0.6554 2.0866 C 0 0 0 0 0 0 -6.4429 -0.8526 2.1528 C 0 0 0 0 0 0 -4.5473 0.9054 0.9232 O 0 0 0 0 0 0 -3.8659 1.6192 -0.0597 C 0 0 0 0 0 0 -4.8411 3.7831 0.7830 C 0 0 0 0 0 0 -2.5320 3.8513 -0.1428 C 0 0 2 0 0 0 -2.5736 4.8681 0.2537 H 0 0 0 0 0 0 -2.7595 3.9675 -1.6672 C 0 0 0 0 0 0 -1.1544 3.3239 0.2403 C 0 0 0 0 0 0 -0.4780 2.3602 -0.5459 C 0 0 0 0 0 0 0.7828 1.8760 -0.1481 C 0 0 0 0 0 0 1.3804 2.3492 1.0340 C 0 0 0 0 0 0 0.7189 3.3114 1.8182 C 0 0 0 0 0 0 -0.5420 3.7974 1.4237 C 0 0 0 0 0 0 -11.0608 6.9013 2.5384 H 0 0 0 0 0 0 -9.4045 7.2026 2.0168 H 0 0 0 0 0 0 -10.6717 6.9320 0.8238 H 0 0 0 0 0 0 -9.3071 4.8712 1.0534 H 0 0 0 0 0 0 -10.9404 4.5803 1.5830 H 0 0 0 0 0 0 -10.2950 4.8654 3.9439 H 0 0 0 0 0 0 -8.6437 5.2048 3.5386 H 0 0 0 0 0 0 -10.9913 2.6514 4.3026 H 0 0 0 0 0 0 -7.1691 4.5162 1.9762 H 0 0 0 0 0 0 -6.3193 -1.1685 3.1892 H 0 0 0 0 0 0 -7.3167 -1.3651 1.7487 H 0 0 0 0 0 0 -5.5740 -1.1948 1.5921 H 0 0 0 0 0 0 -4.4652 1.6842 -0.9704 H 0 0 0 0 0 0 -2.9378 1.0888 -0.2757 H 0 0 0 0 0 0 -4.6669 4.6536 1.4176 H 0 0 0 0 0 0 -5.2488 4.1405 -0.1632 H 0 0 0 0 0 0 -1.9781 4.5796 -2.1214 H 0 0 0 0 0 0 -2.7481 3.0058 -2.1796 H 0 0 0 0 0 0 -3.7085 4.4493 -1.9027 H 0 0 0 0 0 0 -0.8986 1.9754 -1.4634 H 0 0 0 0 0 0 1.3002 1.1426 -0.7520 H 0 0 0 0 0 0 2.3514 1.9794 1.3351 H 0 0 0 0 0 0 1.1881 3.6790 2.7211 H 0 0 0 0 0 0 -1.0188 4.5445 2.0430 H 0 0 0 0 0 0 -3.5727 3.0554 0.5614 N 0 3 2 0 0 0 -3.1882 2.8965 1.4831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 52 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 52 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02115527 > 19_R_52_22_21_20 > 52_R_17_19_18_53 > 26.09 > 8.88056e-05 > 1 > 19_R_52_22_21_20 > 52_R_17_19_18_53 > 19_R_52_22_21_20 > 52_R_17_19_18_53 > ZINC02115527-481 $$$$ ZINC02116352 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.2317 1.6890 0.2017 C 0 0 0 0 0 0 0.0944 0.1584 -0.0175 C 0 0 1 0 0 0 1.0104 -0.5786 0.9945 C 0 0 0 0 0 0 0.5635 -0.4080 2.4618 C 0 0 0 0 0 0 -0.9147 -0.7778 2.6739 C 0 0 0 0 0 0 -1.8125 -0.0908 1.6585 C 0 0 0 0 0 0 -2.8738 0.6471 2.0297 C 0 0 0 0 0 0 -1.3768 -0.3281 0.2145 C 0 0 1 0 0 0 -1.3647 -1.4168 0.1284 H 0 0 0 0 0 0 -2.3703 0.1638 -0.8728 C 0 0 0 0 0 0 -1.8377 -0.2979 -2.2355 C 0 0 2 0 0 0 -1.7267 -1.3852 -2.2017 H 0 0 0 0 0 0 -0.4695 0.3247 -2.4895 C 0 0 1 0 0 0 -0.5332 1.4113 -2.4247 H 0 0 0 0 0 0 0.5491 -0.1959 -1.4659 C 0 0 0 0 0 0 -0.2704 0.0158 -3.8559 O 0 0 0 0 0 0 -1.4324 -0.0549 -4.5103 C 0 0 0 0 0 0 -1.6145 -0.2510 -5.7109 O 0 0 0 0 0 0 -2.5870 0.0656 -3.5133 C 0 0 1 0 0 0 -2.8912 1.1118 -3.4755 H 0 0 0 0 0 0 -3.7830 -0.8556 -3.8614 C 0 0 0 0 0 0 -5.1679 0.6415 -5.2825 C 0 0 0 0 0 0 -5.0169 -1.7810 -5.8083 C 0 0 0 0 0 0 -5.2323 -1.5990 -7.2981 C 0 0 0 0 0 0 -6.5253 -1.3484 -7.8078 C 0 0 0 0 0 0 -6.7140 -1.1605 -9.1905 C 0 0 0 0 0 0 -5.6145 -1.2235 -10.0673 C 0 0 0 0 0 0 -4.3251 -1.4781 -9.5633 C 0 0 0 0 0 0 -4.1323 -1.6673 -8.1815 C 0 0 0 0 0 0 1.2638 2.0148 0.0667 H 0 0 0 0 0 0 -0.3814 2.2748 -0.4799 H 0 0 0 0 0 0 -0.0662 1.9938 1.2043 H 0 0 0 0 0 0 1.0267 -1.6452 0.7651 H 0 0 0 0 0 0 2.0421 -0.2393 0.8887 H 0 0 0 0 0 0 1.1894 -1.0238 3.1088 H 0 0 0 0 0 0 0.7322 0.6184 2.7878 H 0 0 0 0 0 0 -1.0409 -1.8562 2.5693 H 0 0 0 0 0 0 -1.2206 -0.5288 3.6912 H 0 0 0 0 0 0 -3.1188 0.7732 3.0749 H 0 0 0 0 0 0 -3.5121 1.1461 1.3179 H 0 0 0 0 0 0 -3.3589 -0.2601 -0.6934 H 0 0 0 0 0 0 -2.4758 1.2490 -0.8429 H 0 0 0 0 0 0 1.5345 0.2243 -1.6720 H 0 0 0 0 0 0 0.6525 -1.2763 -1.5756 H 0 0 0 0 0 0 -3.4334 -1.8886 -3.8091 H 0 0 0 0 0 0 -4.5659 -0.7664 -3.1065 H 0 0 0 0 0 0 -4.6237 1.5015 -4.8916 H 0 0 0 0 0 0 -5.4392 0.8874 -6.3103 H 0 0 0 0 0 0 -6.0892 0.5351 -4.7077 H 0 0 0 0 0 0 -4.4019 -2.6735 -5.6779 H 0 0 0 0 0 0 -5.9643 -1.9776 -5.3028 H 0 0 0 0 0 0 -7.3844 -1.3019 -7.1530 H 0 0 0 0 0 0 -7.7035 -0.9728 -9.5848 H 0 0 0 0 0 0 -5.7614 -1.0832 -11.1296 H 0 0 0 0 0 0 -3.4850 -1.5326 -10.2424 H 0 0 0 0 0 0 -3.1331 -1.8669 -7.8181 H 0 0 0 0 0 0 -4.3462 -0.5947 -5.2179 N 0 3 2 0 0 0 -3.5389 -0.4415 -5.8199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 57 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 57 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02116352 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 57_S_23_21_22_58 > 42.9136 > 8.94061e-05 > 1 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 57_S_23_21_22_58 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 57_S_23_21_22_58 > ZINC02116352-482 $$$$ ZINC02116881 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.2032 3.3786 0.3765 C 0 0 0 0 0 0 4.9429 4.1498 -0.0097 C 0 0 0 0 0 0 4.9569 5.4653 -0.3369 C 0 0 0 0 0 0 3.6923 6.1880 -0.6839 C 0 0 0 0 0 0 3.6541 7.3833 -0.9662 O 0 0 0 0 0 0 2.5469 5.4493 -0.6710 O 0 0 0 0 0 0 2.5001 4.1109 -0.3591 C 0 0 0 0 0 0 3.6707 3.4024 -0.0150 C 0 0 0 0 0 0 3.5797 2.0290 0.3065 C 0 0 0 0 0 0 2.3349 1.3687 0.2821 C 0 0 0 0 0 0 1.1634 2.0766 -0.0754 C 0 0 0 0 0 0 1.2485 3.4518 -0.3863 C 0 0 0 0 0 0 0.0019 4.2434 -0.7558 C 0 0 0 0 0 0 -0.0690 1.4591 -0.0793 O 0 0 0 0 0 0 -0.0903 0.0747 -0.2238 C 0 0 0 0 0 0 2.2535 -0.1020 0.6451 C 0 0 0 0 0 0 0.7081 -1.9596 1.1362 C 0 0 0 0 0 0 -0.5983 -2.3285 1.8620 C 0 0 0 0 0 0 -0.6851 -3.8212 2.0975 C 0 0 0 0 0 0 -1.2424 -4.6630 1.1106 C 0 0 0 0 0 0 -1.3090 -6.0532 1.3244 C 0 0 0 0 0 0 -0.8206 -6.6068 2.5230 C 0 0 0 0 0 0 -0.2677 -5.7698 3.5106 C 0 0 0 0 0 0 -0.1997 -4.3792 3.3000 C 0 0 0 0 0 0 6.2323 6.3047 -0.3605 C 0 0 0 0 0 0 6.1021 2.9646 1.3799 H 0 0 0 0 0 0 6.3797 2.5619 -0.3237 H 0 0 0 0 0 0 7.1019 3.9931 0.3829 H 0 0 0 0 0 0 4.4667 1.4739 0.5739 H 0 0 0 0 0 0 -0.1759 5.0273 -0.0189 H 0 0 0 0 0 0 0.1339 4.7214 -1.7272 H 0 0 0 0 0 0 -0.8945 3.6272 -0.8117 H 0 0 0 0 0 0 -1.1214 -0.2577 -0.0990 H 0 0 0 0 0 0 0.2579 -0.2141 -1.2185 H 0 0 0 0 0 0 2.8787 -0.3000 1.5176 H 0 0 0 0 0 0 2.6543 -0.6839 -0.1868 H 0 0 0 0 0 0 0.7737 -2.4818 0.1797 H 0 0 0 0 0 0 1.5434 -2.3190 1.7406 H 0 0 0 0 0 0 -0.6665 -1.8172 2.8239 H 0 0 0 0 0 0 -1.4761 -2.0247 1.2906 H 0 0 0 0 0 0 -1.6298 -4.2583 0.1865 H 0 0 0 0 0 0 -1.7401 -6.6992 0.5721 H 0 0 0 0 0 0 -0.8768 -7.6740 2.6880 H 0 0 0 0 0 0 0.0986 -6.1989 4.4330 H 0 0 0 0 0 0 0.2219 -3.7546 4.0746 H 0 0 0 0 0 0 6.6119 6.4387 0.6525 H 0 0 0 0 0 0 7.0015 5.8168 -0.9588 H 0 0 0 0 0 0 6.0909 7.2969 -0.7903 H 0 0 0 0 0 0 0.8554 -0.4994 0.9215 N 0 3 2 0 0 0 0.6055 -0.0409 1.7871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 49 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02116881 > 49_S_15_16_17_50 > 32.7874 > 6.76445e-05 > 1 > 49_S_15_16_17_50 > 49_S_15_16_17_50 > ZINC02116881-483 $$$$ ZINC02117082 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.6457 5.7579 0.8366 C 0 0 0 0 0 0 3.5279 4.7095 0.8596 C 0 0 0 0 0 0 3.1600 4.2150 -0.5495 C 0 0 0 0 0 0 2.0489 3.1727 -0.5342 C 0 0 0 0 0 0 2.3233 1.8636 -0.6980 C 0 0 0 0 0 0 1.2749 0.8212 -0.6773 C 0 0 0 0 0 0 1.5220 -0.3712 -0.8221 O 0 0 0 0 0 0 -0.0049 1.2591 -0.4792 O 0 0 0 0 0 0 -0.3366 2.5867 -0.3203 C 0 0 0 0 0 0 0.6498 3.5991 -0.3396 C 0 0 0 0 0 0 0.2587 4.9478 -0.1817 C 0 0 0 0 0 0 -1.0969 5.2817 -0.0033 C 0 0 0 0 0 0 -2.0808 4.2773 0.0071 C 0 0 0 0 0 0 -1.6975 2.9240 -0.1398 C 0 0 0 0 0 0 -2.7528 1.8323 -0.0996 C 0 0 0 0 0 0 -4.3677 3.7543 -0.2541 C 0 0 0 0 0 0 -3.3939 4.6406 0.2008 O 0 0 0 0 0 0 -5.1671 1.3912 0.2965 C 0 0 0 0 0 0 -5.0393 0.1623 1.2254 C 0 0 1 0 0 0 -4.1311 -0.3852 0.9701 H 0 0 0 0 0 0 -4.9380 0.5408 2.7157 C 0 0 0 0 0 0 -6.1968 -0.7936 0.9797 C 0 0 0 0 0 0 -7.5158 -0.4471 1.3541 C 0 0 0 0 0 0 -8.5806 -1.3350 1.1081 C 0 0 0 0 0 0 -8.3369 -2.5740 0.4872 C 0 0 0 0 0 0 -7.0267 -2.9267 0.1144 C 0 0 0 0 0 0 -5.9601 -2.0408 0.3595 C 0 0 0 0 0 0 4.3526 6.6393 0.2652 H 0 0 0 0 0 0 4.8929 6.0866 1.8467 H 0 0 0 0 0 0 5.5563 5.3574 0.3894 H 0 0 0 0 0 0 2.6560 5.1325 1.3585 H 0 0 0 0 0 0 3.8454 3.8635 1.4712 H 0 0 0 0 0 0 4.0526 3.7671 -0.9899 H 0 0 0 0 0 0 2.8936 5.0388 -1.2128 H 0 0 0 0 0 0 3.3403 1.5287 -0.8425 H 0 0 0 0 0 0 0.9887 5.7439 -0.1942 H 0 0 0 0 0 0 -1.3789 6.3187 0.1200 H 0 0 0 0 0 0 -2.8766 1.4407 -1.1107 H 0 0 0 0 0 0 -2.3974 1.0151 0.5291 H 0 0 0 0 0 0 -4.3551 3.6917 -1.3450 H 0 0 0 0 0 0 -5.3419 4.1248 0.0705 H 0 0 0 0 0 0 -6.0956 1.9133 0.5334 H 0 0 0 0 0 0 -5.2593 1.0687 -0.7427 H 0 0 0 0 0 0 -5.8045 1.1080 3.0581 H 0 0 0 0 0 0 -4.8829 -0.3586 3.3325 H 0 0 0 0 0 0 -4.0463 1.1263 2.9383 H 0 0 0 0 0 0 -7.7316 0.4937 1.8388 H 0 0 0 0 0 0 -9.5877 -1.0712 1.3999 H 0 0 0 0 0 0 -9.1543 -3.2573 0.3025 H 0 0 0 0 0 0 -6.8418 -3.8825 -0.3561 H 0 0 0 0 0 0 -4.9630 -2.3400 0.0686 H 0 0 0 0 0 0 -4.0404 2.3491 0.4191 N 0 3 1 0 0 0 -3.9095 2.5136 1.4077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02117082 > 19_S_18_22_21_20 > 52_S_16_15_18_53 > 24.9303 > 7.09484e-05 > 1 > 19_S_18_22_21_20 > 52_S_16_15_18_53 > 19_S_18_22_21_20 > 52_S_16_15_18_53 > ZINC02117082-484 $$$$ ZINC02117086 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.9927 -5.2895 -6.7639 C 0 0 0 0 0 0 5.4849 -4.6460 -5.4688 C 0 0 0 0 0 0 4.0017 -4.9554 -5.2039 C 0 0 0 0 0 0 3.4898 -4.3183 -3.9181 C 0 0 0 0 0 0 3.3182 -5.0519 -2.8009 C 0 0 0 0 0 0 2.8353 -4.4684 -1.5310 C 0 0 0 0 0 0 2.6822 -5.1328 -0.5118 O 0 0 0 0 0 0 2.5693 -3.1274 -1.5479 O 0 0 0 0 0 0 2.7165 -2.3387 -2.6677 C 0 0 0 0 0 0 3.1740 -2.8772 -3.8921 C 0 0 0 0 0 0 3.2990 -2.0296 -5.0159 C 0 0 0 0 0 0 2.9761 -0.6632 -4.9190 C 0 0 0 0 0 0 2.5125 -0.1267 -3.7047 C 0 0 0 0 0 0 2.3937 -0.9657 -2.5722 C 0 0 0 0 0 0 1.9180 -0.3849 -1.2521 C 0 0 0 0 0 0 1.3614 1.6378 -2.6346 C 0 0 0 0 0 0 2.2250 1.2182 -3.6446 O 0 0 0 0 0 0 1.3753 1.7032 -0.0590 C 0 0 0 0 0 0 1.8618 3.1470 0.1949 C 0 0 2 0 0 0 1.6012 3.7671 -0.6635 H 0 0 0 0 0 0 3.3892 3.2443 0.3742 C 0 0 0 0 0 0 1.1314 3.7361 1.3923 C 0 0 0 0 0 0 1.3704 3.2503 2.6988 C 0 0 0 0 0 0 0.6769 3.7944 3.7968 C 0 0 0 0 0 0 -0.2590 4.8263 3.5991 C 0 0 0 0 0 0 -0.4998 5.3166 2.3024 C 0 0 0 0 0 0 0.1924 4.7745 1.2026 C 0 0 0 0 0 0 5.8921 -6.3751 -6.7335 H 0 0 0 0 0 0 5.4404 -4.9269 -7.6314 H 0 0 0 0 0 0 7.0471 -5.0618 -6.9251 H 0 0 0 0 0 0 5.6500 -3.5698 -5.5199 H 0 0 0 0 0 0 6.0869 -5.0050 -4.6326 H 0 0 0 0 0 0 3.8959 -6.0387 -5.1228 H 0 0 0 0 0 0 3.3696 -4.6661 -6.0443 H 0 0 0 0 0 0 3.5425 -6.1088 -2.7970 H 0 0 0 0 0 0 3.6436 -2.4120 -5.9656 H 0 0 0 0 0 0 3.0816 -0.0275 -5.7878 H 0 0 0 0 0 0 2.5336 -0.7666 -0.4356 H 0 0 0 0 0 0 0.8949 -0.7231 -1.0781 H 0 0 0 0 0 0 0.3538 1.2504 -2.8040 H 0 0 0 0 0 0 1.3291 2.7276 -2.6541 H 0 0 0 0 0 0 1.6222 1.0944 0.8130 H 0 0 0 0 0 0 0.2871 1.6806 -0.1467 H 0 0 0 0 0 0 3.6814 4.2752 0.5839 H 0 0 0 0 0 0 3.7479 2.6370 1.2062 H 0 0 0 0 0 0 3.9341 2.9423 -0.5201 H 0 0 0 0 0 0 2.0883 2.4644 2.8818 H 0 0 0 0 0 0 0.8645 3.4257 4.7959 H 0 0 0 0 0 0 -0.7880 5.2466 4.4433 H 0 0 0 0 0 0 -1.2145 6.1145 2.1549 H 0 0 0 0 0 0 -0.0070 5.1739 0.2184 H 0 0 0 0 0 0 1.9772 1.0928 -1.2692 N 0 3 1 0 0 0 2.9593 1.3309 -1.2532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02117086 > 19_R_18_22_21_20 > 52_S_16_15_18_53 > 24.931 > 6.4316e-05 > 1 > 19_R_18_22_21_20 > 52_S_16_15_18_53 > 19_R_18_22_21_20 > 52_S_16_15_18_53 > ZINC02117086-485 $$$$ ZINC02117429 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4467 10.2581 3.5282 C 0 0 0 0 0 0 -2.0971 9.5097 2.3587 C 0 0 0 0 0 0 -2.0286 7.9843 2.5272 C 0 0 0 0 0 0 -2.6810 7.2350 1.3498 C 0 0 0 0 0 0 -3.3785 5.1520 2.5023 C 0 0 0 0 0 0 -2.6722 5.0837 0.1277 C 0 0 0 0 0 0 -2.0839 3.6770 0.1416 C 0 0 0 0 0 0 -2.8675 2.5880 0.0168 C 0 0 0 0 0 0 -2.3348 1.2088 0.0807 C 0 0 0 0 0 0 -3.0669 0.2322 -0.0248 O 0 0 0 0 0 0 -0.9905 1.0938 0.2928 O 0 0 0 0 0 0 -0.1461 2.1762 0.4028 C 0 0 0 0 0 0 -0.6316 3.5006 0.3239 C 0 0 0 0 0 0 0.2826 4.5736 0.4097 C 0 0 0 0 0 0 1.6521 4.3291 0.6089 C 0 0 0 0 0 0 2.1477 3.0079 0.6955 C 0 0 0 0 0 0 1.2306 1.9413 0.5895 C 0 0 0 0 0 0 3.5812 2.7280 0.8877 C 0 0 0 0 0 0 4.0221 1.9715 1.9959 C 0 0 0 0 0 0 5.3920 1.7058 2.1869 C 0 0 0 0 0 0 6.3385 2.1916 1.2660 C 0 0 0 0 0 0 5.9119 2.9395 0.1532 C 0 0 0 0 0 0 4.5412 3.2034 -0.0341 C 0 0 0 0 0 0 2.4806 5.4027 0.7368 O 0 0 0 0 0 0 -0.3906 10.0045 3.6291 H 0 0 0 0 0 0 -1.5095 11.3375 3.3816 H 0 0 0 0 0 0 -1.9382 10.0293 4.4746 H 0 0 0 0 0 0 -1.6034 9.8074 1.4320 H 0 0 0 0 0 0 -3.1367 9.8295 2.2686 H 0 0 0 0 0 0 -2.5127 7.7230 3.4686 H 0 0 0 0 0 0 -0.9822 7.6882 2.6228 H 0 0 0 0 0 0 -2.2074 7.5913 0.4329 H 0 0 0 0 0 0 -3.7384 7.4948 1.2657 H 0 0 0 0 0 0 -3.1991 4.0802 2.5972 H 0 0 0 0 0 0 -3.1805 5.5849 3.4829 H 0 0 0 0 0 0 -4.4378 5.2946 2.2815 H 0 0 0 0 0 0 -2.1708 5.6419 -0.6654 H 0 0 0 0 0 0 -3.7289 5.0539 -0.1467 H 0 0 0 0 0 0 -3.9354 2.6786 -0.1215 H 0 0 0 0 0 0 -0.0266 5.6024 0.3175 H 0 0 0 0 0 0 1.5917 0.9234 0.6426 H 0 0 0 0 0 0 3.3077 1.5915 2.7120 H 0 0 0 0 0 0 5.7182 1.1263 3.0391 H 0 0 0 0 0 0 7.3900 1.9848 1.4096 H 0 0 0 0 0 0 6.6375 3.3038 -0.5605 H 0 0 0 0 0 0 4.2278 3.7662 -0.9023 H 0 0 0 0 0 0 3.3837 5.1439 0.8822 H 0 0 0 0 0 0 -2.5214 5.7585 1.4485 N 0 3 1 0 0 0 -1.5614 5.6015 1.7282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 48 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 48 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02117429 > 48_R_6_4_5_49 > 38.5166 > 8.72569e-05 > 1 > 48_R_6_4_5_49 > 48_R_6_4_5_49 > ZINC02117429-486 $$$$ ZINC02117470 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.4557 -4.1289 7.9022 C 0 0 0 0 0 0 2.9033 -4.5382 6.4946 C 0 0 0 0 0 0 2.0097 -3.9427 5.3977 C 0 0 0 0 0 0 2.4592 -4.3585 3.9869 C 0 0 0 0 0 0 1.5794 -3.7664 2.8931 C 0 0 0 0 0 0 0.6516 -4.5166 2.2669 C 0 0 0 0 0 0 -0.2297 -3.9755 1.2102 C 0 0 0 0 0 0 -1.0774 -4.6548 0.6412 O 0 0 0 0 0 0 -0.0541 -2.6561 0.8976 O 0 0 0 0 0 0 0.8889 -1.8527 1.4999 C 0 0 0 0 0 0 1.7434 -2.3510 2.5098 C 0 0 0 0 0 0 2.7021 -1.4904 3.0904 C 0 0 0 0 0 0 2.8044 -0.1503 2.6727 C 0 0 0 0 0 0 1.9615 0.3457 1.6623 C 0 0 0 0 0 0 0.9925 -0.5059 1.0826 C 0 0 0 0 0 0 0.0630 0.0328 0.0092 C 0 0 0 0 0 0 1.6009 2.0185 0.0333 C 0 0 0 0 0 0 2.0791 1.6668 1.2940 O 0 0 0 0 0 0 -0.6778 2.0681 -1.1676 C 0 0 0 0 0 0 -1.0566 3.5480 -0.9707 C 0 0 0 0 0 0 -1.8709 4.0675 -2.1379 C 0 0 0 0 0 0 -1.2238 4.6257 -3.2623 C 0 0 0 0 0 0 -1.9827 5.0988 -4.3510 C 0 0 0 0 0 0 -3.3871 5.0181 -4.3220 C 0 0 0 0 0 0 -4.0350 4.4655 -3.2019 C 0 0 0 0 0 0 -3.2809 3.9910 -2.1105 C 0 0 0 0 0 0 -4.1128 5.4698 -5.3695 F 0 0 0 0 0 0 3.1066 -4.5674 8.6595 H 0 0 0 0 0 0 2.4841 -3.0464 8.0298 H 0 0 0 0 0 0 1.4389 -4.4650 8.1083 H 0 0 0 0 0 0 2.9012 -5.6269 6.4215 H 0 0 0 0 0 0 3.9364 -4.2227 6.3415 H 0 0 0 0 0 0 2.0045 -2.8567 5.4908 H 0 0 0 0 0 0 0.9795 -4.2652 5.5574 H 0 0 0 0 0 0 2.4065 -5.4470 3.9267 H 0 0 0 0 0 0 3.5052 -4.1096 3.8037 H 0 0 0 0 0 0 0.5142 -5.5553 2.5311 H 0 0 0 0 0 0 3.3707 -1.8423 3.8625 H 0 0 0 0 0 0 3.5410 0.4961 3.1308 H 0 0 0 0 0 0 -0.9563 -0.3108 0.1947 H 0 0 0 0 0 0 0.3776 -0.3771 -0.9523 H 0 0 0 0 0 0 2.2097 1.5609 -0.7504 H 0 0 0 0 0 0 1.6649 3.1033 -0.0571 H 0 0 0 0 0 0 -0.1104 1.9385 -2.0912 H 0 0 0 0 0 0 -1.6000 1.4964 -1.2912 H 0 0 0 0 0 0 -1.6347 3.6810 -0.0544 H 0 0 0 0 0 0 -0.1724 4.1780 -0.8682 H 0 0 0 0 0 0 -0.1470 4.7049 -3.3047 H 0 0 0 0 0 0 -1.4947 5.5299 -5.2136 H 0 0 0 0 0 0 -5.1144 4.4129 -3.1868 H 0 0 0 0 0 0 -3.8015 3.5774 -1.2587 H 0 0 0 0 0 0 0.0901 1.5120 -0.0259 N 0 3 1 0 0 0 -0.3717 1.8134 0.8213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 52 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02117470 > 52_S_17_16_19_53 > 24.9421 > 0.000135505 > 1 > 52_S_17_16_19_53 > 52_S_17_16_19_53 > ZINC02117470-487 $$$$ ZINC02117838 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.8897 -4.5310 6.5398 C 0 0 0 0 0 0 2.0063 -3.9309 5.4403 C 0 0 0 0 0 0 2.4526 -4.3591 4.0321 C 0 0 0 0 0 0 1.5790 -3.7658 2.9339 C 0 0 0 0 0 0 0.6445 -4.5113 2.3121 C 0 0 0 0 0 0 -0.2306 -3.9692 1.2507 C 0 0 0 0 0 0 -1.0841 -4.6445 0.6857 O 0 0 0 0 0 0 -0.0420 -2.6537 0.9291 O 0 0 0 0 0 0 0.9084 -1.8553 1.5265 C 0 0 0 0 0 0 1.7571 -2.3548 2.5407 C 0 0 0 0 0 0 2.7238 -1.4997 3.1160 C 0 0 0 0 0 0 2.8400 -0.1638 2.6886 C 0 0 0 0 0 0 2.0030 0.3333 1.6739 C 0 0 0 0 0 0 1.0258 -0.5127 1.0996 C 0 0 0 0 0 0 0.1024 0.0278 0.0216 C 0 0 0 0 0 0 1.6609 1.9978 0.0324 C 0 0 0 0 0 0 2.1345 1.6503 1.2960 O 0 0 0 0 0 0 -0.6149 2.0608 -1.1719 C 0 0 0 0 0 0 -0.9781 3.5455 -0.9868 C 0 0 0 0 0 0 -1.7900 4.0579 -2.1575 C 0 0 0 0 0 0 -1.1488 4.6547 -3.2631 C 0 0 0 0 0 0 -1.9050 5.1175 -4.3577 C 0 0 0 0 0 0 -3.3157 4.9890 -4.3611 C 0 0 0 0 0 0 -3.9456 4.3936 -3.2512 C 0 0 0 0 0 0 -3.1943 3.9315 -2.1545 C 0 0 0 0 0 0 -4.1326 5.4094 -5.3863 O 0 0 0 0 0 0 -3.5370 6.0619 -6.4987 C 0 0 0 0 0 0 3.9276 -4.2138 6.4334 H 0 0 0 0 0 0 2.5488 -4.2189 7.5277 H 0 0 0 0 0 0 2.8691 -5.6212 6.5145 H 0 0 0 0 0 0 2.0148 -2.8449 5.5328 H 0 0 0 0 0 0 0.9730 -4.2404 5.6048 H 0 0 0 0 0 0 2.3896 -5.4474 3.9783 H 0 0 0 0 0 0 3.5010 -4.1215 3.8480 H 0 0 0 0 0 0 0.4970 -5.5468 2.5832 H 0 0 0 0 0 0 3.3882 -1.8528 3.8912 H 0 0 0 0 0 0 3.5826 0.4785 3.1426 H 0 0 0 0 0 0 -0.9206 -0.3035 0.2092 H 0 0 0 0 0 0 0.4130 -0.3929 -0.9365 H 0 0 0 0 0 0 2.2656 1.5286 -0.7476 H 0 0 0 0 0 0 1.7355 3.0813 -0.0659 H 0 0 0 0 0 0 -0.0484 1.9185 -2.0942 H 0 0 0 0 0 0 -1.5429 1.4978 -1.2919 H 0 0 0 0 0 0 -1.5554 3.6929 -0.0723 H 0 0 0 0 0 0 -0.0880 4.1683 -0.8911 H 0 0 0 0 0 0 -0.0748 4.7712 -3.2867 H 0 0 0 0 0 0 -1.3814 5.5713 -5.1858 H 0 0 0 0 0 0 -5.0224 4.2979 -3.2459 H 0 0 0 0 0 0 -3.7143 3.4873 -1.3180 H 0 0 0 0 0 0 -3.0147 6.9705 -6.1961 H 0 0 0 0 0 0 -2.8439 5.4031 -7.0235 H 0 0 0 0 0 0 -4.3153 6.3501 -7.2054 H 0 0 0 0 0 0 0.1454 1.5062 -0.0250 N 0 3 1 0 0 0 -0.3153 1.8198 0.8185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02117838 > 53_S_16_15_18_54 > 24.9841 > 4.87723e-05 > 1 > 53_S_16_15_18_54 > 53_S_16_15_18_54 > ZINC02117838-488 $$$$ ZINC02117894 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.3874 1.7914 -1.7822 C 0 0 0 0 0 0 -1.5406 1.5083 -0.2807 C 0 0 0 0 0 0 -1.0153 0.1334 0.1143 C 0 0 0 0 0 0 -1.8615 -0.8847 0.3626 C 0 0 0 0 0 0 -1.3959 -2.2374 0.7358 C 0 0 0 0 0 0 -2.1753 -3.1570 0.9644 O 0 0 0 0 0 0 -0.0430 -2.4059 0.8095 O 0 0 0 0 0 0 0.8654 -1.3952 0.5754 C 0 0 0 0 0 0 0.4385 -0.0929 0.2273 C 0 0 0 0 0 0 1.4000 0.9209 0.0211 C 0 0 0 0 0 0 2.7750 0.6389 0.1451 C 0 0 0 0 0 0 3.2039 -0.6688 0.4731 C 0 0 0 0 0 0 2.2453 -1.6816 0.6988 C 0 0 0 0 0 0 2.6790 -3.0908 1.0770 C 0 0 0 0 0 0 4.5420 -0.9609 0.6251 O 0 0 0 0 0 0 5.4520 -0.1363 -0.0297 C 0 0 0 0 0 0 3.7922 1.7445 -0.0658 C 0 0 0 0 0 0 6.2112 2.2973 0.1177 C 0 0 0 0 0 0 6.1061 3.6408 0.8745 C 0 0 1 0 0 0 5.1663 4.1268 0.6098 H 0 0 0 0 0 0 6.1146 3.4718 2.4061 C 0 0 0 0 0 0 7.2148 4.5783 0.4205 C 0 0 0 0 0 0 8.5658 4.3133 0.7437 C 0 0 0 0 0 0 9.5844 5.1810 0.3056 C 0 0 0 0 0 0 9.2624 6.3185 -0.4574 C 0 0 0 0 0 0 7.9202 6.5903 -0.7804 C 0 0 0 0 0 0 6.8995 5.7243 -0.3434 C 0 0 0 0 0 0 -1.9239 1.0491 -2.3751 H 0 0 0 0 0 0 -1.7992 2.7689 -2.0356 H 0 0 0 0 0 0 -0.3465 1.7780 -2.1027 H 0 0 0 0 0 0 -2.6052 1.5568 -0.0445 H 0 0 0 0 0 0 -1.0760 2.2840 0.3284 H 0 0 0 0 0 0 -2.9299 -0.7455 0.2861 H 0 0 0 0 0 0 1.0844 1.9217 -0.2331 H 0 0 0 0 0 0 2.2419 -3.8167 0.3902 H 0 0 0 0 0 0 3.7596 -3.2257 1.0525 H 0 0 0 0 0 0 2.3331 -3.3314 2.0828 H 0 0 0 0 0 0 6.4573 -0.4318 0.2763 H 0 0 0 0 0 0 5.3617 -0.2433 -1.1135 H 0 0 0 0 0 0 3.4439 2.6472 0.4372 H 0 0 0 0 0 0 3.8463 1.9607 -1.1342 H 0 0 0 0 0 0 7.1675 1.8324 0.3629 H 0 0 0 0 0 0 6.2288 2.4720 -0.9600 H 0 0 0 0 0 0 6.0716 4.4466 2.8961 H 0 0 0 0 0 0 5.2591 2.9024 2.7687 H 0 0 0 0 0 0 7.0195 2.9774 2.7622 H 0 0 0 0 0 0 8.8421 3.4520 1.3340 H 0 0 0 0 0 0 10.6164 4.9801 0.5581 H 0 0 0 0 0 0 10.0449 6.9868 -0.7897 H 0 0 0 0 0 0 7.6759 7.4692 -1.3608 H 0 0 0 0 0 0 5.8768 5.9608 -0.6004 H 0 0 0 0 0 0 5.1226 1.3444 0.4471 N 0 3 2 0 0 0 5.0512 1.3232 1.4551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 52 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02117894 > 19_S_18_22_21_20 > 52_S_16_17_18_53 > 27.4298 > 6.64363e-05 > 1 > 19_S_18_22_21_20 > 52_S_16_17_18_53 > 19_S_18_22_21_20 > 52_S_16_17_18_53 > ZINC02117894-489 $$$$ ZINC02117897 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.0758 -0.0447 0.0185 C 0 0 0 0 0 0 -0.1852 1.4679 0.0620 C 0 0 0 0 0 0 -0.8811 1.9070 1.3447 C 0 0 0 0 0 0 -2.1952 2.2025 1.3518 C 0 0 0 0 0 0 -2.9134 2.6195 2.5749 C 0 0 0 0 0 0 -4.1099 2.8911 2.5698 O 0 0 0 0 0 0 -2.1662 2.6834 3.7158 O 0 0 0 0 0 0 -0.8171 2.4016 3.7608 C 0 0 0 0 0 0 -0.1114 2.0113 2.5993 C 0 0 0 0 0 0 1.2754 1.7568 2.6824 C 0 0 0 0 0 0 1.9518 1.8749 3.9128 C 0 0 0 0 0 0 1.2429 2.2459 5.0798 C 0 0 0 0 0 0 -0.1407 2.5192 4.9978 C 0 0 0 0 0 0 -0.9225 2.9438 6.2329 C 0 0 0 0 0 0 1.8888 2.3952 6.2884 O 0 0 0 0 0 0 3.0900 1.7130 6.4602 C 0 0 0 0 0 0 3.4437 1.6096 3.9810 C 0 0 0 0 0 0 5.4430 1.7874 5.4160 C 0 0 0 0 0 0 6.1748 2.7107 6.4149 C 0 0 2 0 0 0 5.6874 2.6411 7.3879 H 0 0 0 0 0 0 6.1406 4.1943 5.9996 C 0 0 0 0 0 0 7.6042 2.2285 6.6115 C 0 0 0 0 0 0 8.5577 2.3410 5.5732 C 0 0 0 0 0 0 9.8734 1.8771 5.7636 C 0 0 0 0 0 0 10.2467 1.2981 6.9905 C 0 0 0 0 0 0 9.3041 1.1853 8.0291 C 0 0 0 0 0 0 7.9878 1.6487 7.8414 C 0 0 0 0 0 0 0.7260 -0.3767 0.8268 H 0 0 0 0 0 0 -0.8580 -0.6034 0.0965 H 0 0 0 0 0 0 0.5468 -0.3291 -0.9232 H 0 0 0 0 0 0 0.7283 2.0424 -0.0928 H 0 0 0 0 0 0 -0.8268 1.7148 -0.7859 H 0 0 0 0 0 0 -2.7813 2.1334 0.4472 H 0 0 0 0 0 0 1.8264 1.4692 1.7994 H 0 0 0 0 0 0 -1.7881 2.2950 6.3727 H 0 0 0 0 0 0 -0.3315 2.9027 7.1469 H 0 0 0 0 0 0 -1.2858 3.9650 6.1129 H 0 0 0 0 0 0 3.5153 2.0225 7.4153 H 0 0 0 0 0 0 2.9207 0.6336 6.4798 H 0 0 0 0 0 0 3.9375 2.0668 3.1219 H 0 0 0 0 0 0 3.6048 0.5317 3.9198 H 0 0 0 0 0 0 5.5187 0.7468 5.7383 H 0 0 0 0 0 0 5.9521 1.8450 4.4521 H 0 0 0 0 0 0 5.1280 4.5964 5.9736 H 0 0 0 0 0 0 6.6982 4.8013 6.7159 H 0 0 0 0 0 0 6.5930 4.3618 5.0214 H 0 0 0 0 0 0 8.3021 2.7879 4.6238 H 0 0 0 0 0 0 10.6032 1.9691 4.9711 H 0 0 0 0 0 0 11.2585 0.9463 7.1378 H 0 0 0 0 0 0 9.5963 0.7465 8.9732 H 0 0 0 0 0 0 7.2859 1.5557 8.6580 H 0 0 0 0 0 0 4.0143 2.1420 5.2371 N 0 3 2 0 0 0 3.9729 3.1486 5.1561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 52 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02117897 > 19_R_18_22_21_20 > 52_S_16_17_18_53 > 27.2942 > 6.16095e-05 > 1 > 19_R_18_22_21_20 > 52_S_16_17_18_53 > 19_R_18_22_21_20 > 52_S_16_17_18_53 > ZINC02117897-490 $$$$ ZINC02118138 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.6800 0.7883 0.7296 C 0 0 0 0 0 0 -0.6415 2.3233 0.7058 C 0 0 0 0 0 0 -1.0708 2.9420 2.0307 C 0 0 0 0 0 0 -2.2926 3.4905 2.1738 C 0 0 0 0 0 0 -2.7552 4.0900 3.4436 C 0 0 0 0 0 0 -3.8690 4.5909 3.5623 O 0 0 0 0 0 0 -1.8693 4.0518 4.4817 O 0 0 0 0 0 0 -0.6038 3.5124 4.3850 C 0 0 0 0 0 0 -0.1408 2.9434 3.1762 C 0 0 0 0 0 0 1.1710 2.4247 3.1112 C 0 0 0 0 0 0 2.0106 2.4578 4.2421 C 0 0 0 0 0 0 1.5420 3.0094 5.4581 C 0 0 0 0 0 0 0.2365 3.5457 5.5227 C 0 0 0 0 0 0 -0.2841 4.1675 6.8108 C 0 0 0 0 0 0 2.3537 3.0797 6.5700 O 0 0 0 0 0 0 3.4119 2.1780 6.6485 C 0 0 0 0 0 0 3.4216 1.9095 4.1454 C 0 0 0 0 0 0 5.5780 1.7230 5.3631 C 0 0 0 0 0 0 6.4259 2.1331 4.1712 C 0 0 0 0 0 0 7.0086 1.1463 3.3472 C 0 0 0 0 0 0 7.7950 1.5240 2.2441 C 0 0 0 0 0 0 7.9994 2.8863 1.9622 C 0 0 0 0 0 0 7.4180 3.8743 2.7790 C 0 0 0 0 0 0 6.6236 3.5064 3.8927 C 0 0 0 0 0 0 5.9929 4.4119 4.7215 O 0 0 0 0 0 0 6.3025 5.7928 4.5573 C 0 0 0 0 0 0 -1.6849 0.4273 0.9534 H 0 0 0 0 0 0 -0.3962 0.3792 -0.2408 H 0 0 0 0 0 0 -0.0061 0.3684 1.4751 H 0 0 0 0 0 0 0.3371 2.7003 0.4080 H 0 0 0 0 0 0 -1.3277 2.6570 -0.0746 H 0 0 0 0 0 0 -2.9923 3.5018 1.3510 H 0 0 0 0 0 0 1.5406 2.0001 2.1897 H 0 0 0 0 0 0 -1.2322 3.7090 7.0946 H 0 0 0 0 0 0 0.4011 4.0489 7.6491 H 0 0 0 0 0 0 -0.4580 5.2344 6.6671 H 0 0 0 0 0 0 4.0248 2.4463 7.5108 H 0 0 0 0 0 0 3.0413 1.1579 6.7725 H 0 0 0 0 0 0 3.8776 2.2467 3.2130 H 0 0 0 0 0 0 3.3665 0.8204 4.1102 H 0 0 0 0 0 0 6.0925 2.0555 6.2662 H 0 0 0 0 0 0 5.4925 0.6371 5.4276 H 0 0 0 0 0 0 6.8735 0.0933 3.5534 H 0 0 0 0 0 0 8.2502 0.7707 1.6146 H 0 0 0 0 0 0 8.6076 3.1756 1.1158 H 0 0 0 0 0 0 7.5986 4.9079 2.5212 H 0 0 0 0 0 0 5.9620 6.1670 3.5907 H 0 0 0 0 0 0 5.7961 6.3730 5.3290 H 0 0 0 0 0 0 7.3731 5.9790 4.6578 H 0 0 0 0 0 0 4.2354 2.3432 5.3018 N 0 3 2 0 0 0 4.4242 3.3310 5.1667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 50 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02118138 > 50_S_16_17_18_51 > 9.83451 > 9.60191e-05 > 1 > 50_S_16_17_18_51 > 50_S_16_17_18_51 > ZINC02118138-491 $$$$ ZINC02118144 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.0358 -3.9169 5.4173 C 0 0 0 0 0 0 2.4663 -4.3457 4.0071 C 0 0 0 0 0 0 1.5806 -3.7540 2.9180 C 0 0 0 0 0 0 0.6421 -4.5019 2.3053 C 0 0 0 0 0 0 -0.2457 -3.9618 1.2535 C 0 0 0 0 0 0 -1.1028 -4.6394 0.6967 O 0 0 0 0 0 0 -0.0648 -2.6455 0.9311 O 0 0 0 0 0 0 0.8889 -1.8444 1.5195 C 0 0 0 0 0 0 1.7498 -2.3420 2.5244 C 0 0 0 0 0 0 2.7195 -1.4841 3.0904 C 0 0 0 0 0 0 2.8266 -0.1474 2.6633 C 0 0 0 0 0 0 1.9774 0.3478 1.6579 C 0 0 0 0 0 0 0.9973 -0.5009 1.0928 C 0 0 0 0 0 0 0.0610 0.0373 0.0250 C 0 0 0 0 0 0 1.6120 2.0133 0.0222 C 0 0 0 0 0 0 2.1003 1.6658 1.2803 O 0 0 0 0 0 0 -0.6761 2.0688 -1.1585 C 0 0 0 0 0 0 -1.0435 3.5513 -0.9673 C 0 0 0 0 0 0 -1.8641 4.0621 -2.1321 C 0 0 0 0 0 0 -1.2230 4.6033 -3.2675 C 0 0 0 0 0 0 -1.9871 5.0642 -4.3568 C 0 0 0 0 0 0 -3.3920 4.9870 -4.3159 C 0 0 0 0 0 0 -4.0345 4.4510 -3.1839 C 0 0 0 0 0 0 -3.2734 3.9893 -2.0929 C 0 0 0 0 0 0 2.0935 -2.8377 5.5559 H 0 0 0 0 0 0 1.0098 -4.2232 5.6247 H 0 0 0 0 0 0 2.6731 -4.3787 6.1724 H 0 0 0 0 0 0 2.4029 -5.4342 3.9600 H 0 0 0 0 0 0 3.5137 -4.1093 3.8161 H 0 0 0 0 0 0 0.5005 -5.5380 2.5771 H 0 0 0 0 0 0 3.3931 -1.8360 3.8580 H 0 0 0 0 0 0 3.5717 0.4970 3.1101 H 0 0 0 0 0 0 -0.9588 -0.2980 0.2223 H 0 0 0 0 0 0 0.3635 -0.3808 -0.9369 H 0 0 0 0 0 0 2.2101 1.5477 -0.7649 H 0 0 0 0 0 0 1.6812 3.0972 -0.0754 H 0 0 0 0 0 0 -0.1178 1.9302 -2.0863 H 0 0 0 0 0 0 -1.6031 1.5026 -1.2708 H 0 0 0 0 0 0 -1.6138 3.6949 -0.0478 H 0 0 0 0 0 0 -0.1554 4.1779 -0.8784 H 0 0 0 0 0 0 -0.1460 4.6781 -3.3171 H 0 0 0 0 0 0 -1.4984 5.4834 -5.2255 H 0 0 0 0 0 0 -3.9779 5.3451 -5.1513 H 0 0 0 0 0 0 -5.1142 4.4003 -3.1541 H 0 0 0 0 0 0 -3.7875 3.5876 -1.2313 H 0 0 0 0 0 0 0.0978 1.5159 -0.0200 N 0 3 1 0 0 0 -0.3555 1.8270 0.8282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 46 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02118144 > 46_S_15_14_17_47 > 23.0951 > 7.12171e-05 > 1 > 46_S_15_14_17_47 > 46_S_15_14_17_47 > ZINC02118144-492 $$$$ ZINC02118215 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.9557 -3.9834 -1.2653 C 0 0 0 0 0 0 -0.6788 -3.1375 -1.3243 C 0 0 0 0 0 0 0.0391 -3.0658 0.0340 C 0 0 0 0 0 0 1.3092 -2.2259 -0.0172 C 0 0 0 0 0 0 2.5243 -2.8071 -0.0564 C 0 0 0 0 0 0 3.7789 -2.0270 -0.1189 C 0 0 0 0 0 0 4.8860 -2.5530 -0.1571 O 0 0 0 0 0 0 3.6413 -0.6670 -0.1378 O 0 0 0 0 0 0 2.4226 -0.0268 -0.0859 C 0 0 0 0 0 0 1.2118 -0.7536 -0.0222 C 0 0 0 0 0 0 -0.0129 -0.0513 0.0395 C 0 0 0 0 0 0 -0.0292 1.3560 0.0348 C 0 0 0 0 0 0 1.1750 2.0801 -0.0188 C 0 0 0 0 0 0 2.4036 1.3868 -0.0927 C 0 0 0 0 0 0 3.7055 2.1634 -0.1847 C 0 0 0 0 0 0 2.2528 4.1364 0.4022 C 0 0 0 0 0 0 1.1200 3.4533 -0.0361 O 0 0 0 0 0 0 4.7041 4.4417 -0.3621 C 0 0 1 0 0 0 5.0116 4.4279 0.6856 H 0 0 0 0 0 0 5.8937 3.9170 -1.1952 C 0 0 0 0 0 0 4.3897 5.8844 -0.7361 C 0 0 0 0 0 0 4.0696 6.2322 -2.0695 C 0 0 0 0 0 0 3.7561 7.5648 -2.3982 C 0 0 0 0 0 0 3.7621 8.5577 -1.4013 C 0 0 0 0 0 0 4.0867 8.2202 -0.0745 C 0 0 0 0 0 0 4.4010 6.8889 0.2583 C 0 0 0 0 0 0 -2.4415 -4.0247 -2.2408 H 0 0 0 0 0 0 -1.7388 -5.0086 -0.9627 H 0 0 0 0 0 0 -2.6738 -3.5706 -0.5561 H 0 0 0 0 0 0 -0.9324 -2.1383 -1.6784 H 0 0 0 0 0 0 -0.0050 -3.5609 -2.0707 H 0 0 0 0 0 0 0.3052 -4.0835 0.3253 H 0 0 0 0 0 0 -0.6200 -2.7028 0.8235 H 0 0 0 0 0 0 2.6195 -3.8833 -0.0532 H 0 0 0 0 0 0 -0.9547 -0.5779 0.0909 H 0 0 0 0 0 0 -0.9750 1.8791 0.0790 H 0 0 0 0 0 0 4.2378 2.0486 0.7610 H 0 0 0 0 0 0 4.3207 1.7180 -0.9676 H 0 0 0 0 0 0 2.4200 3.9676 1.4682 H 0 0 0 0 0 0 2.0700 5.1996 0.2373 H 0 0 0 0 0 0 6.7408 4.6012 -1.1169 H 0 0 0 0 0 0 6.2552 2.9485 -0.8486 H 0 0 0 0 0 0 5.6544 3.8267 -2.2554 H 0 0 0 0 0 0 4.0656 5.4960 -2.8606 H 0 0 0 0 0 0 3.5159 7.8336 -3.4182 H 0 0 0 0 0 0 3.5260 9.5821 -1.6563 H 0 0 0 0 0 0 4.0995 8.9897 0.6858 H 0 0 0 0 0 0 4.6541 6.6593 1.2843 H 0 0 0 0 0 0 3.4774 3.5991 -0.4774 N 0 3 1 0 0 0 3.1907 3.6556 -1.4440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 49 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02118215 > 18_S_49_21_20_19 > 49_R_16_18_15_50 > 22.512 > 5.98521e-05 > 1 > 18_S_49_21_20_19 > 49_R_16_18_15_50 > 18_S_49_21_20_19 > 49_R_16_18_15_50 > ZINC02118215-493 $$$$ ZINC02118217 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.1472 8.0537 -1.2032 C 0 0 0 0 0 0 -2.0601 6.5279 -1.3208 C 0 0 0 0 0 0 -2.6405 5.8119 -0.0895 C 0 0 0 0 0 0 -2.5568 4.2946 -0.1993 C 0 0 0 0 0 0 -3.6438 3.5602 -0.5070 C 0 0 0 0 0 0 -3.6004 2.0878 -0.6348 C 0 0 0 0 0 0 -4.5873 1.4170 -0.9175 O 0 0 0 0 0 0 -2.3835 1.5013 -0.4243 O 0 0 0 0 0 0 -1.2476 2.2077 -0.0948 C 0 0 0 0 0 0 -1.2683 3.6151 0.0359 C 0 0 0 0 0 0 -0.0795 4.2937 0.3861 C 0 0 0 0 0 0 1.1140 3.5790 0.5991 C 0 0 0 0 0 0 1.1356 2.1782 0.4785 C 0 0 0 0 0 0 -0.0474 1.4917 0.1182 C 0 0 0 0 0 0 -0.0261 -0.0185 -0.0398 C 0 0 0 0 0 0 2.2610 0.1676 1.0130 C 0 0 0 0 0 0 2.3277 1.5191 0.6765 O 0 0 0 0 0 0 1.4547 -2.0122 -0.1607 C 0 0 2 0 0 0 0.6532 -2.3665 -0.8126 H 0 0 0 0 0 0 1.2444 -2.7052 1.2047 C 0 0 0 0 0 0 2.7498 -2.4038 -0.8621 C 0 0 0 0 0 0 2.7723 -2.4731 -2.2742 C 0 0 0 0 0 0 3.9594 -2.8073 -2.9533 C 0 0 0 0 0 0 5.1342 -3.0765 -2.2284 C 0 0 0 0 0 0 5.1211 -3.0163 -0.8231 C 0 0 0 0 0 0 3.9356 -2.6828 -0.1408 C 0 0 0 0 0 0 -3.1809 8.3851 -1.0971 H 0 0 0 0 0 0 -1.5891 8.4186 -0.3403 H 0 0 0 0 0 0 -1.7366 8.5372 -2.0903 H 0 0 0 0 0 0 -1.0193 6.2438 -1.4757 H 0 0 0 0 0 0 -2.5973 6.2082 -2.2150 H 0 0 0 0 0 0 -3.6900 6.0981 -0.0005 H 0 0 0 0 0 0 -2.1705 6.1483 0.8355 H 0 0 0 0 0 0 -4.5976 4.0365 -0.6829 H 0 0 0 0 0 0 -0.0636 5.3683 0.4956 H 0 0 0 0 0 0 2.0165 4.1143 0.8620 H 0 0 0 0 0 0 -0.5595 -0.4524 0.8067 H 0 0 0 0 0 0 -0.5625 -0.3028 -0.9468 H 0 0 0 0 0 0 1.8363 0.0429 2.0114 H 0 0 0 0 0 0 3.2759 -0.2315 1.0011 H 0 0 0 0 0 0 0.2627 -2.4875 1.6256 H 0 0 0 0 0 0 1.3013 -3.7894 1.0919 H 0 0 0 0 0 0 1.9871 -2.4239 1.9509 H 0 0 0 0 0 0 1.8837 -2.2831 -2.8603 H 0 0 0 0 0 0 3.9727 -2.8657 -4.0335 H 0 0 0 0 0 0 6.0448 -3.3382 -2.7504 H 0 0 0 0 0 0 6.0253 -3.2336 -0.2704 H 0 0 0 0 0 0 3.9665 -2.6543 0.9386 H 0 0 0 0 0 0 1.3608 -0.5286 -0.1033 N 0 3 1 0 0 0 1.7199 -0.2216 -0.9972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 49 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02118217 > 18_R_49_21_20_19 > 49_R_16_18_15_50 > 22.6627 > 7.82918e-05 > 1 > 18_R_49_21_20_19 > 49_R_16_18_15_50 > 18_R_49_21_20_19 > 49_R_16_18_15_50 > ZINC02118217-494 $$$$ ZINC02118569 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.1562 2.1805 -0.5436 C 0 0 0 0 0 0 6.8154 2.8535 -0.8578 C 0 0 0 0 0 0 6.2594 3.6406 0.3412 C 0 0 0 0 0 0 4.9213 4.3043 0.0384 C 0 0 0 0 0 0 4.8444 5.6265 -0.2066 C 0 0 0 0 0 0 3.5698 6.3083 -0.5170 C 0 0 0 0 0 0 3.5096 7.5142 -0.7347 O 0 0 0 0 0 0 2.4590 5.5151 -0.5500 O 0 0 0 0 0 0 2.4815 4.1598 -0.2967 C 0 0 0 0 0 0 3.6892 3.4926 0.0117 C 0 0 0 0 0 0 3.6661 2.1082 0.2903 C 0 0 0 0 0 0 2.4548 1.3898 0.2478 C 0 0 0 0 0 0 1.2474 2.0526 -0.0803 C 0 0 0 0 0 0 1.2637 3.4410 -0.3416 C 0 0 0 0 0 0 -0.0231 4.1836 -0.6728 C 0 0 0 0 0 0 0.0439 1.3790 -0.0996 O 0 0 0 0 0 0 0.0831 0.0009 -0.2919 C 0 0 0 0 0 0 2.4505 -0.0948 0.5589 C 0 0 0 0 0 0 0.9446 -2.0217 1.0668 C 0 0 0 0 0 0 1.1840 -2.9095 -0.1732 C 0 0 0 0 0 0 1.0273 -4.3777 0.1662 C 0 0 0 0 0 0 2.1440 -5.1329 0.5874 C 0 0 0 0 0 0 1.9930 -6.4956 0.9118 C 0 0 0 0 0 0 0.7305 -7.1094 0.8166 C 0 0 0 0 0 0 -0.3834 -6.3607 0.3943 C 0 0 0 0 0 0 -0.2379 -4.9976 0.0686 C 0 0 0 0 0 0 0.5878 -8.4163 1.1318 F 0 0 0 0 0 0 8.0639 1.4684 0.2767 H 0 0 0 0 0 0 8.5341 1.6397 -1.4120 H 0 0 0 0 0 0 8.9111 2.9164 -0.2632 H 0 0 0 0 0 0 6.1046 2.0960 -1.1863 H 0 0 0 0 0 0 6.9463 3.5297 -1.7044 H 0 0 0 0 0 0 6.9830 4.4181 0.5934 H 0 0 0 0 0 0 6.1794 3.0223 1.2356 H 0 0 0 0 0 0 5.7314 6.2428 -0.1935 H 0 0 0 0 0 0 4.5812 1.5909 0.5379 H 0 0 0 0 0 0 -0.2544 4.9009 0.1153 H 0 0 0 0 0 0 0.0901 4.7370 -1.6059 H 0 0 0 0 0 0 -0.8807 3.5219 -0.7870 H 0 0 0 0 0 0 -0.9246 -0.3946 -0.1513 H 0 0 0 0 0 0 0.4256 -0.2326 -1.3028 H 0 0 0 0 0 0 3.0825 -0.2935 1.4261 H 0 0 0 0 0 0 2.8866 -0.6147 -0.2944 H 0 0 0 0 0 0 1.6330 -2.3075 1.8644 H 0 0 0 0 0 0 -0.0575 -2.2133 1.4549 H 0 0 0 0 0 0 0.4828 -2.6693 -0.9737 H 0 0 0 0 0 0 2.1828 -2.7621 -0.5852 H 0 0 0 0 0 0 3.1250 -4.6861 0.6617 H 0 0 0 0 0 0 2.8433 -7.0808 1.2320 H 0 0 0 0 0 0 -1.3479 -6.8425 0.3193 H 0 0 0 0 0 0 -1.1068 -4.4454 -0.2598 H 0 0 0 0 0 0 1.0714 -0.5626 0.8178 N 0 3 2 0 0 0 0.8088 -0.1173 1.6874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 52 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02118569 > 52_S_17_18_19_53 > 29.3523 > 9.1888e-05 > 1 > 52_S_17_18_19_53 > 52_S_17_18_19_53 > ZINC02118569-495 $$$$ ZINC02118581 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.4412 3.8547 2.5370 C 0 0 0 0 0 0 -0.8575 3.1626 1.2870 C 0 0 1 0 0 0 0.1427 3.5678 1.1176 H 0 0 0 0 0 0 -0.7186 1.6514 1.5778 C 0 0 0 0 0 0 -0.1375 0.8849 0.3860 C 0 0 0 0 0 0 -0.9859 1.1481 -0.8593 C 0 0 0 0 0 0 -1.1019 2.6557 -1.1283 C 0 0 0 0 0 0 -1.9226 4.8301 -0.2669 C 0 0 0 0 0 0 -2.9623 5.0115 -1.3690 C 0 0 0 0 0 0 -2.6309 5.5345 -2.5659 C 0 0 0 0 0 0 -3.6013 5.6702 -3.6748 C 0 0 0 0 0 0 -3.2765 6.1408 -4.7582 O 0 0 0 0 0 0 -4.8643 5.2137 -3.4264 O 0 0 0 0 0 0 -5.2566 4.6956 -2.2122 C 0 0 0 0 0 0 -4.3516 4.5786 -1.1339 C 0 0 0 0 0 0 -4.8170 4.0787 0.1018 C 0 0 0 0 0 0 -6.1520 3.6640 0.2465 C 0 0 0 0 0 0 -7.0601 3.7536 -0.8335 C 0 0 0 0 0 0 -6.5950 4.2841 -2.0553 C 0 0 0 0 0 0 -8.4630 3.3208 -0.7079 C 0 0 0 0 0 0 -9.5169 4.2233 -0.9717 C 0 0 0 0 0 0 -10.8601 3.8177 -0.8493 C 0 0 0 0 0 0 -11.1651 2.4993 -0.4642 C 0 0 0 0 0 0 -10.1249 1.5879 -0.2052 C 0 0 0 0 0 0 -8.7831 1.9975 -0.3284 C 0 0 0 0 0 0 -6.5441 3.1867 1.4604 O 0 0 0 0 0 0 -2.4870 3.5925 2.7034 H 0 0 0 0 0 0 -0.8943 3.5544 3.4326 H 0 0 0 0 0 0 -1.3594 4.9409 2.4987 H 0 0 0 0 0 0 -1.6885 1.2270 1.8453 H 0 0 0 0 0 0 -0.0757 1.4945 2.4464 H 0 0 0 0 0 0 -0.1068 -0.1845 0.6034 H 0 0 0 0 0 0 0.8955 1.1910 0.2099 H 0 0 0 0 0 0 -0.5392 0.6487 -1.7214 H 0 0 0 0 0 0 -1.9771 0.7077 -0.7358 H 0 0 0 0 0 0 -0.1205 3.0641 -1.3783 H 0 0 0 0 0 0 -1.7260 2.7898 -2.0127 H 0 0 0 0 0 0 -2.2953 5.3811 0.5952 H 0 0 0 0 0 0 -0.9823 5.3076 -0.5500 H 0 0 0 0 0 0 -1.6234 5.8656 -2.7735 H 0 0 0 0 0 0 -4.1837 4.0179 0.9717 H 0 0 0 0 0 0 -7.2767 4.3713 -2.8902 H 0 0 0 0 0 0 -9.2993 5.2401 -1.2662 H 0 0 0 0 0 0 -11.6581 4.5182 -1.0521 H 0 0 0 0 0 0 -12.1961 2.1866 -0.3728 H 0 0 0 0 0 0 -10.3590 0.5725 0.0824 H 0 0 0 0 0 0 -7.9956 1.2822 -0.1379 H 0 0 0 0 0 0 -7.4829 3.0424 1.5023 H 0 0 0 0 0 0 -1.6680 3.3897 0.0442 N 0 3 2 0 0 0 -2.5718 2.9724 0.2213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 49 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 49 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02118581 > 2_S_49_4_1_3 > 49_R_2_8_7_50 > 47.993 > 8.52267e-05 > 1 > 2_S_49_4_1_3 > 49_R_2_8_7_50 > 2_S_49_4_1_3 > 49_R_2_8_7_50 > ZINC02118581-496 $$$$ ZINC02118583 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.3536 -1.1726 3.0120 C 0 0 0 0 0 0 1.5518 -2.0223 3.4860 C 0 0 2 0 0 0 1.6234 -2.8932 2.8304 H 0 0 0 0 0 0 1.2661 -2.5243 4.9190 C 0 0 0 0 0 0 2.4074 -3.3861 5.4673 C 0 0 0 0 0 0 3.7229 -2.6095 5.3891 C 0 0 0 0 0 0 3.9848 -2.1285 3.9543 C 0 0 0 0 0 0 3.1790 -0.6981 2.0973 C 0 0 0 0 0 0 4.3707 0.2534 2.1520 C 0 0 0 0 0 0 5.5265 -0.0339 1.5216 C 0 0 0 0 0 0 6.7190 0.8386 1.6023 C 0 0 0 0 0 0 7.7636 0.5529 1.0295 O 0 0 0 0 0 0 6.5927 1.9579 2.3747 O 0 0 0 0 0 0 5.4254 2.3067 3.0166 C 0 0 0 0 0 0 4.2694 1.4989 2.9341 C 0 0 0 0 0 0 3.0885 1.9214 3.5826 C 0 0 0 0 0 0 3.0729 3.1096 4.3328 C 0 0 0 0 0 0 4.2261 3.9219 4.4280 C 0 0 0 0 0 0 5.3962 3.5029 3.7607 C 0 0 0 0 0 0 4.2281 5.1794 5.1953 C 0 0 0 0 0 0 5.1438 5.3728 6.2531 C 0 0 0 0 0 0 5.1461 6.5712 6.9931 C 0 0 0 0 0 0 4.2326 7.5943 6.6792 C 0 0 0 0 0 0 3.3206 7.4178 5.6223 C 0 0 0 0 0 0 3.3212 6.2179 4.8851 C 0 0 0 0 0 0 1.9212 3.4414 4.9800 O 0 0 0 0 0 0 0.2876 -0.2210 3.5413 H 0 0 0 0 0 0 0.3722 -0.9715 1.9410 H 0 0 0 0 0 0 -0.5854 -1.6994 3.1917 H 0 0 0 0 0 0 0.3435 -3.1082 4.9347 H 0 0 0 0 0 0 1.0945 -1.6792 5.5887 H 0 0 0 0 0 0 2.2000 -3.6753 6.4995 H 0 0 0 0 0 0 2.4836 -4.3149 4.8988 H 0 0 0 0 0 0 3.6966 -1.7604 6.0748 H 0 0 0 0 0 0 4.5454 -3.2438 5.7259 H 0 0 0 0 0 0 4.1382 -2.9874 3.2977 H 0 0 0 0 0 0 4.9216 -1.5700 3.9553 H 0 0 0 0 0 0 3.3684 -1.5024 1.3835 H 0 0 0 0 0 0 2.3491 -0.1215 1.6916 H 0 0 0 0 0 0 5.6368 -0.9356 0.9364 H 0 0 0 0 0 0 2.1678 1.3649 3.5199 H 0 0 0 0 0 0 6.2853 4.1163 3.8123 H 0 0 0 0 0 0 5.8515 4.5966 6.5066 H 0 0 0 0 0 0 5.8510 6.7081 7.8012 H 0 0 0 0 0 0 4.2363 8.5162 7.2440 H 0 0 0 0 0 0 2.6258 8.2076 5.3735 H 0 0 0 0 0 0 2.6248 6.1035 4.0660 H 0 0 0 0 0 0 2.0066 4.2501 5.4723 H 0 0 0 0 0 0 2.8617 -1.2913 3.4329 N 0 3 1 0 0 0 2.7737 -0.5158 4.0757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 49 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 49 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02118583 > 2_R_49_4_1_3 > 49_S_2_8_7_50 > 47.9991 > 8.88376e-05 > 1 > 2_R_49_4_1_3 > 49_S_2_8_7_50 > 2_R_49_4_1_3 > 49_S_2_8_7_50 > ZINC02118583-497 $$$$ ZINC02118804 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.4131 -4.1330 7.9305 C 0 0 0 0 0 0 2.8683 -4.5488 6.5272 C 0 0 0 0 0 0 1.9864 -3.9506 5.4224 C 0 0 0 0 0 0 2.4434 -4.3729 4.0159 C 0 0 0 0 0 0 1.5751 -3.7783 2.9143 C 0 0 0 0 0 0 0.6472 -4.5244 2.2834 C 0 0 0 0 0 0 -0.2232 -3.9806 1.2190 C 0 0 0 0 0 0 -1.0705 -4.6565 0.6454 O 0 0 0 0 0 0 -0.0378 -2.6629 0.9049 O 0 0 0 0 0 0 0.9058 -1.8637 1.5119 C 0 0 0 0 0 0 1.7504 -2.3648 2.5287 C 0 0 0 0 0 0 2.7105 -1.5088 3.1138 C 0 0 0 0 0 0 2.8241 -0.1704 2.6935 C 0 0 0 0 0 0 1.9911 0.3284 1.6764 C 0 0 0 0 0 0 1.0205 -0.5185 1.0923 C 0 0 0 0 0 0 0.1013 0.0236 0.0116 C 0 0 0 0 0 0 1.6518 1.9998 0.0413 C 0 0 0 0 0 0 2.1196 1.6478 1.3058 O 0 0 0 0 0 0 -0.6175 2.0599 -1.1756 C 0 0 0 0 0 0 -0.9877 3.5422 -0.9850 C 0 0 0 0 0 0 -1.7950 4.0573 -2.1576 C 0 0 0 0 0 0 -1.1499 4.6624 -3.2564 C 0 0 0 0 0 0 -1.9018 5.1278 -4.3530 C 0 0 0 0 0 0 -3.3119 4.9936 -4.3651 C 0 0 0 0 0 0 -3.9457 4.3900 -3.2619 C 0 0 0 0 0 0 -3.1988 3.9252 -2.1633 C 0 0 0 0 0 0 -4.1246 5.4160 -5.3928 O 0 0 0 0 0 0 -3.5254 6.0766 -6.4983 C 0 0 0 0 0 0 2.4474 -3.0503 8.0554 H 0 0 0 0 0 0 1.3927 -4.4621 8.1300 H 0 0 0 0 0 0 3.0558 -4.5735 8.6936 H 0 0 0 0 0 0 2.8599 -5.6376 6.4569 H 0 0 0 0 0 0 3.9044 -4.2402 6.3808 H 0 0 0 0 0 0 1.9873 -2.8644 5.5126 H 0 0 0 0 0 0 0.9530 -4.2662 5.5755 H 0 0 0 0 0 0 2.3843 -5.4612 3.9581 H 0 0 0 0 0 0 3.4921 -4.1310 3.8395 H 0 0 0 0 0 0 0.5016 -5.5615 2.5491 H 0 0 0 0 0 0 3.3717 -1.8630 3.8912 H 0 0 0 0 0 0 3.5615 0.4725 3.1550 H 0 0 0 0 0 0 -0.9214 -0.3127 0.1915 H 0 0 0 0 0 0 0.4192 -0.3909 -0.9468 H 0 0 0 0 0 0 2.2627 1.5370 -0.7376 H 0 0 0 0 0 0 1.7226 3.0840 -0.0511 H 0 0 0 0 0 0 -0.0452 1.9246 -2.0954 H 0 0 0 0 0 0 -1.5425 1.4937 -1.3038 H 0 0 0 0 0 0 -1.5708 3.6825 -0.0730 H 0 0 0 0 0 0 -0.1007 4.1680 -0.8810 H 0 0 0 0 0 0 -0.0763 4.7833 -3.2733 H 0 0 0 0 0 0 -1.3753 5.5880 -5.1757 H 0 0 0 0 0 0 -5.0221 4.2898 -3.2632 H 0 0 0 0 0 0 -3.7217 3.4746 -1.3321 H 0 0 0 0 0 0 -4.3008 6.3654 -7.2080 H 0 0 0 0 0 0 -3.0085 6.9858 -6.1881 H 0 0 0 0 0 0 -2.8267 5.4234 -7.0226 H 0 0 0 0 0 0 0.1385 1.5024 -0.0272 N 0 3 1 0 0 0 -0.3282 1.8098 0.8152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 56 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02118804 > 56_S_17_16_19_57 > 24.9231 > 4.24446e-05 > 1 > 56_S_17_16_19_57 > 56_S_17_16_19_57 > ZINC02118804-498 $$$$ ZINC02119126 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.4934 -6.2845 -1.6424 C 0 0 0 0 0 0 -1.3208 -5.0287 -0.7526 C 0 0 1 0 0 0 -2.2455 -4.4749 -0.9164 H 0 0 0 0 0 0 -1.2742 -5.4719 0.7232 C 0 0 0 0 0 0 -0.0139 -6.3013 1.0129 C 0 0 0 0 0 0 1.2239 -5.6319 0.4545 C 0 0 0 0 0 0 1.2031 -4.6484 -0.4669 C 0 0 0 0 0 0 -0.0836 -4.1137 -1.1193 C 0 0 2 0 0 0 -0.2424 -2.5977 -0.7064 C 0 0 2 0 0 0 -0.2849 -2.0066 -1.6222 H 0 0 0 0 0 0 0.8901 -2.0036 0.1904 C 0 0 1 0 0 0 0.7496 -2.3468 1.2169 H 0 0 0 0 0 0 2.3088 -2.4127 -0.2811 C 0 0 1 0 0 0 3.0013 -2.2747 0.5511 H 0 0 0 0 0 0 2.4541 -3.8568 -0.7972 C 0 0 0 0 0 0 2.6202 -1.4249 -1.2517 O 0 0 0 0 0 0 1.9448 -0.2976 -1.0567 C 0 0 0 0 0 0 2.0013 0.7445 -1.7065 O 0 0 0 0 0 0 1.0166 -0.4694 0.1362 C 0 0 1 0 0 0 1.5803 -0.1500 1.0134 H 0 0 0 0 0 0 -0.2829 0.3727 0.0424 C 0 0 0 0 0 0 -1.1617 2.6781 -0.4126 C 0 0 1 0 0 0 -1.5782 2.2913 -1.3454 H 0 0 0 0 0 0 -2.2852 2.6679 0.6427 C 0 0 0 0 0 0 -0.6220 4.0695 -0.6990 C 0 0 0 0 0 0 -0.3695 4.9898 0.3457 C 0 0 0 0 0 0 0.1598 6.2625 0.0573 C 0 0 0 0 0 0 0.4449 6.6239 -1.2723 C 0 0 0 0 0 0 0.1996 5.7127 -2.3158 C 0 0 0 0 0 0 -0.3305 4.4399 -2.0311 C 0 0 0 0 0 0 -1.4641 -2.3211 -0.0503 O 0 0 0 0 0 0 0.0895 -4.1258 -2.6628 C 0 0 0 0 0 0 -0.5810 -6.8790 -1.6969 H 0 0 0 0 0 0 -2.2815 -6.9340 -1.2596 H 0 0 0 0 0 0 -1.7816 -6.0288 -2.6622 H 0 0 0 0 0 0 -1.2835 -4.6017 1.3799 H 0 0 0 0 0 0 -2.1633 -6.0492 0.9828 H 0 0 0 0 0 0 0.1030 -6.4241 2.0904 H 0 0 0 0 0 0 -0.0923 -7.3055 0.5945 H 0 0 0 0 0 0 2.1616 -5.9454 0.8923 H 0 0 0 0 0 0 2.6489 -3.8801 -1.8689 H 0 0 0 0 0 0 3.3281 -4.3213 -0.3385 H 0 0 0 0 0 0 -0.9206 0.1593 0.9011 H 0 0 0 0 0 0 -0.8462 0.0928 -0.8489 H 0 0 0 0 0 0 -3.0835 3.3551 0.3565 H 0 0 0 0 0 0 -2.7430 1.6826 0.7377 H 0 0 0 0 0 0 -1.9396 2.9650 1.6329 H 0 0 0 0 0 0 -0.5790 4.7477 1.3773 H 0 0 0 0 0 0 0.3456 6.9691 0.8549 H 0 0 0 0 0 0 0.8482 7.6029 -1.4928 H 0 0 0 0 0 0 0.4169 5.9959 -3.3369 H 0 0 0 0 0 0 -0.5112 3.7599 -2.8524 H 0 0 0 0 0 0 -1.8615 -3.1554 0.1728 H 0 0 0 0 0 0 0.4282 -5.0952 -3.0303 H 0 0 0 0 0 0 -0.8481 -3.8883 -3.1672 H 0 0 0 0 0 0 0.8187 -3.3958 -3.0145 H 0 0 0 0 0 0 -0.0146 1.8304 -0.0302 N 0 3 0 0 0 0 0.6878 1.9652 -0.7536 H 0 0 0 0 0 0 0.3717 2.1740 0.8361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 22 57 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC02119126 > 2_S_8_4_1_3 > 8_R_9_7_2_32 > 9_S_31_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 22_S_57_25_24_23 > 36.5056 > 9.03864e-05 > 1 > 2_S_8_4_1_3 > 8_R_9_7_2_32 > 9_S_31_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 22_S_57_25_24_23 > 2_S_8_4_1_3 > 8_R_9_7_2_32 > 9_S_31_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 22_S_57_25_24_23 > ZINC02119126-499 $$$$ ZINC02119128 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.4404 5.1490 0.4330 C 0 0 0 0 0 0 -0.2897 3.6112 0.4067 C 0 0 1 0 0 0 -0.4352 3.2807 1.4368 H 0 0 0 0 0 0 -1.4747 3.0043 -0.3687 C 0 0 0 0 0 0 -1.5233 1.4833 -0.2162 C 0 0 0 0 0 0 -0.1563 0.8596 -0.3761 C 0 0 0 0 0 0 1.0084 1.5362 -0.3354 C 0 0 0 0 0 0 1.1071 3.0578 -0.0842 C 0 0 2 0 0 0 2.1844 3.3184 1.0362 C 0 0 1 0 0 0 1.6767 3.1387 1.9863 H 0 0 0 0 0 0 3.4373 2.4051 1.1082 C 0 0 1 0 0 0 3.6664 2.3602 2.1761 H 0 0 0 0 0 0 3.2229 0.9457 0.7035 C 0 0 1 0 0 0 2.8039 0.3782 1.5358 H 0 0 0 0 0 0 2.3246 0.7987 -0.5277 C 0 0 0 0 0 0 4.5386 0.4952 0.4157 O 0 0 0 0 0 0 5.4335 1.4719 0.2741 C 0 0 0 0 0 0 6.5985 1.3709 -0.1029 O 0 0 0 0 0 0 4.7840 2.8285 0.4913 C 0 0 1 0 0 0 5.3420 3.3805 1.2485 H 0 0 0 0 0 0 4.8173 3.6174 -0.8376 C 0 0 0 0 0 0 6.4077 4.5492 -2.5430 C 0 0 1 0 0 0 6.0522 3.7870 -3.2397 H 0 0 0 0 0 0 5.6304 5.8488 -2.8318 C 0 0 0 0 0 0 7.9061 4.6916 -2.7507 C 0 0 0 0 0 0 8.6078 5.8264 -2.2800 C 0 0 0 0 0 0 10.0014 5.9225 -2.4574 C 0 0 0 0 0 0 10.7043 4.8871 -3.1004 C 0 0 0 0 0 0 10.0137 3.7541 -3.5681 C 0 0 0 0 0 0 8.6202 3.6552 -3.3931 C 0 0 0 0 0 0 2.6180 4.6640 1.0894 O 0 0 0 0 0 0 1.4775 3.7343 -1.4295 C 0 0 0 0 0 0 -0.3497 5.5898 -0.5598 H 0 0 0 0 0 0 -1.4276 5.4272 0.8051 H 0 0 0 0 0 0 0.2719 5.6379 1.0924 H 0 0 0 0 0 0 -2.4194 3.4197 -0.0140 H 0 0 0 0 0 0 -1.4170 3.2667 -1.4251 H 0 0 0 0 0 0 -2.2046 1.0579 -0.9544 H 0 0 0 0 0 0 -1.9120 1.2096 0.7657 H 0 0 0 0 0 0 -0.1549 -0.2110 -0.5297 H 0 0 0 0 0 0 2.1428 -0.2613 -0.7125 H 0 0 0 0 0 0 2.8195 1.1698 -1.4232 H 0 0 0 0 0 0 4.4548 2.9867 -1.6496 H 0 0 0 0 0 0 4.1820 4.4991 -0.7992 H 0 0 0 0 0 0 5.8645 6.2191 -3.8316 H 0 0 0 0 0 0 4.5516 5.6928 -2.8027 H 0 0 0 0 0 0 5.8642 6.6468 -2.1268 H 0 0 0 0 0 0 8.1002 6.6409 -1.7842 H 0 0 0 0 0 0 10.5371 6.7932 -2.1040 H 0 0 0 0 0 0 11.7743 4.9635 -3.2387 H 0 0 0 0 0 0 10.5577 2.9618 -4.0644 H 0 0 0 0 0 0 8.1145 2.7741 -3.7638 H 0 0 0 0 0 0 1.8587 5.2028 1.2764 H 0 0 0 0 0 0 0.6632 3.6521 -2.1487 H 0 0 0 0 0 0 1.6930 4.7965 -1.3197 H 0 0 0 0 0 0 2.3320 3.2780 -1.9133 H 0 0 0 0 0 0 6.1968 4.0530 -1.1684 N 0 3 0 0 0 0 6.8065 3.2473 -1.0563 H 0 0 0 0 0 0 6.5080 4.7574 -0.5155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 22 57 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC02119128 > 2_S_8_4_1_3 > 8_R_9_7_2_32 > 9_R_31_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 22_S_57_25_24_23 > 29.9241 > 7.77981e-05 > 1 > 2_S_8_4_1_3 > 8_R_9_7_2_32 > 9_R_31_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 22_S_57_25_24_23 > 2_S_8_4_1_3 > 8_R_9_7_2_32 > 9_R_31_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 22_S_57_25_24_23 > ZINC02119128-500 $$$$ ZINC02119129 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.8833 1.6005 -3.5408 C 0 0 0 0 0 0 3.7183 2.9492 -2.8107 C 0 0 2 0 0 0 3.6705 3.6899 -3.6117 H 0 0 0 0 0 0 5.0064 3.3064 -2.0530 C 0 0 0 0 0 0 4.9703 4.7681 -1.5999 C 0 0 0 0 0 0 3.6771 5.0744 -0.8824 C 0 0 0 0 0 0 2.5510 4.3441 -1.0027 C 0 0 0 0 0 0 2.4096 3.1270 -1.9431 C 0 0 2 0 0 0 2.1097 1.8761 -1.0402 C 0 0 1 0 0 0 3.0752 1.5836 -0.6216 H 0 0 0 0 0 0 1.1744 2.0642 0.1919 C 0 0 1 0 0 0 1.5871 1.3723 0.9304 H 0 0 0 0 0 0 1.2262 3.4311 0.8890 C 0 0 1 0 0 0 2.0542 3.4519 1.5992 H 0 0 0 0 0 0 1.3695 4.6071 -0.0851 C 0 0 0 0 0 0 -0.0049 3.4917 1.5924 O 0 0 0 0 0 0 -0.8817 2.5517 1.2471 C 0 0 0 0 0 0 -2.0471 2.4432 1.6214 O 0 0 0 0 0 0 -0.3143 1.6607 0.1543 C 0 0 1 0 0 0 -0.3849 0.6176 0.4647 H 0 0 0 0 0 0 -1.1572 1.8637 -1.1270 C 0 0 0 0 0 0 -3.4920 1.6045 -2.0155 C 0 0 1 0 0 0 -3.5618 2.6939 -2.0467 H 0 0 0 0 0 0 -3.1055 1.1176 -3.4262 C 0 0 0 0 0 0 -4.8385 1.0761 -1.5500 C 0 0 0 0 0 0 -5.2047 -0.2762 -1.7476 C 0 0 0 0 0 0 -6.4456 -0.7505 -1.2807 C 0 0 0 0 0 0 -7.3265 0.1182 -0.6106 C 0 0 0 0 0 0 -6.9677 1.4633 -0.4074 C 0 0 0 0 0 0 -5.7281 1.9410 -0.8738 C 0 0 0 0 0 0 1.6509 0.7569 -1.7752 O 0 0 0 0 0 0 1.2695 3.4054 -2.9555 C 0 0 0 0 0 0 3.0041 1.3393 -4.1293 H 0 0 0 0 0 0 4.7190 1.6487 -4.2408 H 0 0 0 0 0 0 4.1042 0.7850 -2.8520 H 0 0 0 0 0 0 5.8813 3.1543 -2.6874 H 0 0 0 0 0 0 5.1372 2.6499 -1.1919 H 0 0 0 0 0 0 5.0733 5.4464 -2.4482 H 0 0 0 0 0 0 5.8088 4.9669 -0.9311 H 0 0 0 0 0 0 3.7136 5.9095 -0.1961 H 0 0 0 0 0 0 1.5242 5.5270 0.4812 H 0 0 0 0 0 0 0.4603 4.7682 -0.6603 H 0 0 0 0 0 0 -1.3039 2.9292 -1.3066 H 0 0 0 0 0 0 -0.6726 1.4480 -2.0069 H 0 0 0 0 0 0 -2.9339 0.0419 -3.4699 H 0 0 0 0 0 0 -3.8977 1.3500 -4.1403 H 0 0 0 0 0 0 -2.2030 1.6076 -3.7927 H 0 0 0 0 0 0 -4.5543 -0.9702 -2.2598 H 0 0 0 0 0 0 -6.7289 -1.7825 -1.4379 H 0 0 0 0 0 0 -8.2807 -0.2466 -0.2551 H 0 0 0 0 0 0 -7.6493 2.1283 0.1057 H 0 0 0 0 0 0 -5.4786 2.9797 -0.7054 H 0 0 0 0 0 0 2.3291 0.5367 -2.4035 H 0 0 0 0 0 0 0.3221 3.6386 -2.4909 H 0 0 0 0 0 0 1.5058 4.2681 -3.5802 H 0 0 0 0 0 0 1.1029 2.5652 -3.6288 H 0 0 0 0 0 0 -2.4942 1.2343 -0.9920 N 0 3 0 0 0 0 -2.8787 1.5264 -0.0975 H 0 0 0 0 0 0 -2.4077 0.2287 -0.9684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 22 57 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC02119129 > 2_R_8_4_1_3 > 8_R_9_7_2_32 > 9_R_31_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 22_S_57_25_24_23 > 32.1403 > 6.37081e-05 > 1 > 2_R_8_4_1_3 > 8_R_9_7_2_32 > 9_R_31_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 22_S_57_25_24_23 > 2_R_8_4_1_3 > 8_R_9_7_2_32 > 9_R_31_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 22_S_57_25_24_23 > ZINC02119129-501 $$$$ ZINC02119235 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.6388 1.0007 6.0933 C 0 0 0 0 0 0 -0.2154 0.7588 5.5232 C 0 0 1 0 0 0 0.7152 0.2954 6.6745 C 0 0 0 0 0 0 0.3416 -1.0896 7.2439 C 0 0 0 0 0 0 0.2282 -2.1650 6.1497 C 0 0 0 0 0 0 -0.6491 -1.6998 4.9996 C 0 0 0 0 0 0 -1.6951 -2.4238 4.5632 C 0 0 0 0 0 0 -0.2167 -0.3546 4.4209 C 0 0 1 0 0 0 0.8260 -0.5215 4.1420 H 0 0 0 0 0 0 -0.9343 0.0713 3.1113 C 0 0 0 0 0 0 -0.2628 1.3556 2.6071 C 0 0 2 0 0 0 0.8028 1.1479 2.4767 H 0 0 0 0 0 0 -0.4216 2.4594 3.6466 C 0 0 1 0 0 0 -1.4770 2.6137 3.8726 H 0 0 0 0 0 0 0.3342 2.0920 4.9311 C 0 0 0 0 0 0 0.0019 3.5952 2.9166 O 0 0 0 0 0 0 -0.2539 3.4556 1.6134 C 0 0 0 0 0 0 -0.0680 4.2722 0.7124 O 0 0 0 0 0 0 -0.7714 2.0409 1.3426 C 0 0 1 0 0 0 -1.8617 2.0737 1.3494 H 0 0 0 0 0 0 -0.2423 1.4470 0.0156 C 0 0 0 0 0 0 0.0099 1.8379 -2.4325 C 0 0 0 0 0 0 -0.3897 2.7512 -3.6015 C 0 0 0 0 0 0 0.2643 2.3061 -4.8923 C 0 0 0 0 0 0 1.5324 2.8099 -5.2544 C 0 0 0 0 0 0 2.1461 2.3852 -6.4484 C 0 0 0 0 0 0 1.4962 1.4577 -7.2845 C 0 0 0 0 0 0 0.2301 0.9558 -6.9281 C 0 0 0 0 0 0 -0.3862 1.3786 -5.7346 C 0 0 0 0 0 0 -2.3495 1.3348 5.3404 H 0 0 0 0 0 0 -2.0706 0.1004 6.5292 H 0 0 0 0 0 0 -1.6245 1.7562 6.8799 H 0 0 0 0 0 0 1.7454 0.2505 6.3179 H 0 0 0 0 0 0 0.7151 1.0302 7.4812 H 0 0 0 0 0 0 1.0865 -1.3957 7.9796 H 0 0 0 0 0 0 -0.5984 -1.0280 7.7924 H 0 0 0 0 0 0 1.2195 -2.3917 5.7551 H 0 0 0 0 0 0 -0.1538 -3.0939 6.5760 H 0 0 0 0 0 0 -1.9430 -3.3684 5.0264 H 0 0 0 0 0 0 -2.3295 -2.0989 3.7538 H 0 0 0 0 0 0 -1.9995 0.2301 3.2839 H 0 0 0 0 0 0 -0.8441 -0.7178 2.3640 H 0 0 0 0 0 0 1.3983 1.9969 4.7104 H 0 0 0 0 0 0 0.2479 2.8994 5.6597 H 0 0 0 0 0 0 -0.6142 0.4288 -0.1089 H 0 0 0 0 0 0 0.8469 1.3784 0.0607 H 0 0 0 0 0 0 1.0959 1.8481 -2.3191 H 0 0 0 0 0 0 -0.2757 0.8079 -2.6547 H 0 0 0 0 0 0 -1.4720 2.7549 -3.7418 H 0 0 0 0 0 0 -0.1010 3.7852 -3.4026 H 0 0 0 0 0 0 2.0449 3.5275 -4.6294 H 0 0 0 0 0 0 3.1152 2.7737 -6.7293 H 0 0 0 0 0 0 1.9665 1.1358 -8.2033 H 0 0 0 0 0 0 -0.2686 0.2492 -7.5768 H 0 0 0 0 0 0 -1.3611 0.9863 -5.4826 H 0 0 0 0 0 0 -0.6223 2.2631 -1.1657 N 0 3 0 0 0 0 -0.3367 3.2198 -0.9655 H 0 0 0 0 0 0 -1.6265 2.2562 -1.2765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC02119235 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 43.5941 > 6.84575e-05 > 1 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > ZINC02119235-502 $$$$ ZINC02119236 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.9258 1.8147 -2.8497 C 0 0 0 0 0 0 4.1265 1.8340 -1.3130 C 0 0 1 0 0 0 5.6634 1.8079 -1.0994 C 0 0 0 0 0 0 6.1023 2.1154 0.3353 C 0 0 0 0 0 0 5.5636 3.4772 0.7691 C 0 0 0 0 0 0 4.0506 3.5119 0.6749 C 0 0 0 0 0 0 3.3216 3.8768 1.7474 C 0 0 0 0 0 0 3.4812 3.1434 -0.7099 C 0 0 2 0 0 0 3.7944 3.9767 -1.3421 H 0 0 0 0 0 0 1.9219 3.1002 -0.7605 C 0 0 0 0 0 0 1.4180 1.8174 -0.0776 C 0 0 2 0 0 0 1.8000 1.7903 0.9449 H 0 0 0 0 0 0 1.9602 0.6022 -0.8161 C 0 0 1 0 0 0 1.6781 0.6417 -1.8684 H 0 0 0 0 0 0 3.4868 0.5538 -0.6899 C 0 0 0 0 0 0 1.2000 -0.4419 -0.2381 O 0 0 0 0 0 0 -0.0026 -0.0074 0.1452 C 0 0 0 0 0 0 -0.9272 -0.6604 0.6269 O 0 0 0 0 0 0 -0.0756 1.5116 -0.0284 C 0 0 1 0 0 0 -0.5313 1.7193 -0.9974 H 0 0 0 0 0 0 -0.8509 2.2129 1.1118 C 0 0 0 0 0 0 -2.9779 2.2410 2.4098 C 0 0 0 0 0 0 -4.4033 1.6732 2.4885 C 0 0 0 0 0 0 -5.1342 2.1962 3.7069 C 0 0 0 0 0 0 -5.0536 1.5021 4.9334 C 0 0 0 0 0 0 -5.7226 1.9964 6.0696 C 0 0 0 0 0 0 -6.4740 3.1838 5.9848 C 0 0 0 0 0 0 -6.5592 3.8767 4.7624 C 0 0 0 0 0 0 -5.8913 3.3849 3.6244 C 0 0 0 0 0 0 2.8826 1.8435 -3.1567 H 0 0 0 0 0 0 4.4080 2.6714 -3.3230 H 0 0 0 0 0 0 4.3645 0.9201 -3.2944 H 0 0 0 0 0 0 6.0718 0.8429 -1.4043 H 0 0 0 0 0 0 6.1380 2.5431 -1.7519 H 0 0 0 0 0 0 5.7643 1.3387 1.0213 H 0 0 0 0 0 0 7.1917 2.1168 0.3926 H 0 0 0 0 0 0 5.8967 3.6998 1.7840 H 0 0 0 0 0 0 5.9726 4.2624 0.1314 H 0 0 0 0 0 0 3.8105 4.1334 2.6768 H 0 0 0 0 0 0 2.2475 3.9468 1.7395 H 0 0 0 0 0 0 1.4907 3.9946 -0.3120 H 0 0 0 0 0 0 1.5882 3.1199 -1.7982 H 0 0 0 0 0 0 3.7568 0.4630 0.3622 H 0 0 0 0 0 0 3.8701 -0.3428 -1.1788 H 0 0 0 0 0 0 -0.3397 2.0305 2.0597 H 0 0 0 0 0 0 -0.8427 3.2928 0.9556 H 0 0 0 0 0 0 -2.4293 1.9704 3.3143 H 0 0 0 0 0 0 -3.0165 3.3315 2.3769 H 0 0 0 0 0 0 -4.9776 1.9346 1.5980 H 0 0 0 0 0 0 -4.3847 0.5825 2.5343 H 0 0 0 0 0 0 -4.4873 0.5853 5.0176 H 0 0 0 0 0 0 -5.6656 1.4632 7.0085 H 0 0 0 0 0 0 -6.9909 3.5598 6.8569 H 0 0 0 0 0 0 -7.1435 4.7843 4.7001 H 0 0 0 0 0 0 -5.9749 3.9281 2.6940 H 0 0 0 0 0 0 -2.2532 1.7369 1.2241 N 0 3 0 0 0 0 -2.2145 0.7205 1.2753 H 0 0 0 0 0 0 -2.7661 1.9855 0.3899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC02119236 > 2_S_8_15_3_1 > 8_S_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 45.5796 > 0.000105801 > 1 > 2_S_8_15_3_1 > 8_S_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 2_S_8_15_3_1 > 8_S_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > ZINC02119236-503 $$$$ ZINC02119239 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.6466 8.9203 0.1513 C 0 0 0 0 0 0 6.8376 7.9940 -0.0230 C 0 0 0 0 0 0 8.0273 8.3169 0.5241 C 0 0 0 0 0 0 9.2877 7.4637 0.4272 C 0 0 0 0 0 0 9.1214 6.2091 -0.4633 C 0 0 0 0 0 0 7.7048 5.6010 -0.3733 C 0 0 1 0 0 0 6.7345 6.7314 -0.7478 C 0 0 0 0 0 0 5.8559 6.6252 -1.7648 C 0 0 0 0 0 0 5.8301 5.4840 -2.7602 C 0 0 1 0 0 0 5.8400 5.9556 -3.7453 H 0 0 0 0 0 0 7.0676 4.5839 -2.7067 C 0 0 1 0 0 0 7.8680 4.9891 -3.3276 H 0 0 0 0 0 0 7.5758 4.3393 -1.2756 C 0 0 0 0 0 0 6.5732 3.3639 -3.2433 O 0 0 0 0 0 0 5.2436 3.2580 -3.2237 C 0 0 0 0 0 0 4.5678 2.2542 -3.4355 O 0 0 0 0 0 0 4.6169 4.5499 -2.7187 C 0 0 1 0 0 0 3.8799 4.8912 -3.4468 H 0 0 0 0 0 0 3.9340 4.3366 -1.3452 C 0 0 0 0 0 0 2.3067 2.8981 -0.1204 C 0 0 0 0 0 0 1.1643 1.9357 -0.3560 C 0 0 0 0 0 0 1.4295 0.5751 -0.6158 C 0 0 0 0 0 0 0.3669 -0.3149 -0.8596 C 0 0 0 0 0 0 -0.9689 0.1307 -0.8457 C 0 0 0 0 0 0 -1.2305 1.4975 -0.5810 C 0 0 0 0 0 0 -0.1703 2.3933 -0.3390 C 0 0 0 0 0 0 -1.9394 -0.8125 -1.0955 O 0 0 0 0 0 0 -3.3014 -0.4124 -1.0393 C 0 0 0 0 0 0 7.4283 5.1291 1.0774 C 0 0 0 0 0 0 4.7234 8.3535 0.2700 H 0 0 0 0 0 0 5.7628 9.5478 1.0361 H 0 0 0 0 0 0 5.5464 9.5760 -0.7141 H 0 0 0 0 0 0 8.1300 9.2386 1.0802 H 0 0 0 0 0 0 9.5627 7.1652 1.4396 H 0 0 0 0 0 0 10.1098 8.0773 0.0567 H 0 0 0 0 0 0 9.8845 5.4740 -0.2023 H 0 0 0 0 0 0 9.3209 6.4896 -1.4991 H 0 0 0 0 0 0 5.2160 7.4618 -2.0081 H 0 0 0 0 0 0 8.5291 3.8101 -1.3204 H 0 0 0 0 0 0 6.9036 3.6271 -0.7990 H 0 0 0 0 0 0 3.5405 5.2816 -0.9680 H 0 0 0 0 0 0 4.6674 3.9926 -0.6148 H 0 0 0 0 0 0 1.9620 3.7484 0.4712 H 0 0 0 0 0 0 3.0925 2.4022 0.4530 H 0 0 0 0 0 0 2.4405 0.1919 -0.6285 H 0 0 0 0 0 0 0.5711 -1.3585 -1.0567 H 0 0 0 0 0 0 -2.2406 1.8794 -0.5564 H 0 0 0 0 0 0 -0.4033 3.4287 -0.1333 H 0 0 0 0 0 0 -3.5647 -0.0286 -0.0527 H 0 0 0 0 0 0 -3.5272 0.3422 -1.7939 H 0 0 0 0 0 0 -3.9379 -1.2750 -1.2368 H 0 0 0 0 0 0 6.4219 4.7263 1.1864 H 0 0 0 0 0 0 8.1299 4.3495 1.3779 H 0 0 0 0 0 0 7.5185 5.9304 1.8107 H 0 0 0 0 0 0 2.8258 3.3516 -1.4230 N 0 3 0 0 0 0 3.1578 2.5328 -1.9263 H 0 0 0 0 0 0 2.0554 3.7303 -1.9557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC02119239 > 6_R_7_13_5_29 > 9_R_11_17_8_10 > 11_R_14_9_13_12 > 17_R_15_19_9_18 > 35.9152 > 8.12104e-05 > 1 > 6_R_7_13_5_29 > 9_R_11_17_8_10 > 11_R_14_9_13_12 > 17_R_15_19_9_18 > 6_R_7_13_5_29 > 9_R_11_17_8_10 > 11_R_14_9_13_12 > 17_R_15_19_9_18 > ZINC02119239-504 $$$$ ZINC02119306 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.9812 2.3709 -4.2542 C 0 0 0 0 0 0 -2.6840 1.1169 -5.0580 C 0 0 0 0 0 0 -2.5036 1.1994 -6.3919 C 0 0 0 0 0 0 -2.1887 0.0156 -7.3004 C 0 0 0 0 0 0 -2.1952 -1.3478 -6.5684 C 0 0 0 0 0 0 -1.6751 -1.2454 -5.1179 C 0 0 1 0 0 0 -2.5543 -0.1925 -4.4265 C 0 0 0 0 0 0 -3.2641 -0.4597 -3.3120 C 0 0 0 0 0 0 -3.4283 -1.8395 -2.7097 C 0 0 1 0 0 0 -4.5040 -1.9750 -2.5778 H 0 0 0 0 0 0 -2.9641 -2.9764 -3.6242 C 0 0 1 0 0 0 -3.7626 -3.2762 -4.3044 H 0 0 0 0 0 0 -1.6902 -2.6346 -4.4160 C 0 0 0 0 0 0 -2.6728 -4.0094 -2.6919 O 0 0 0 0 0 0 -2.4970 -3.5815 -1.4407 C 0 0 0 0 0 0 -2.0489 -4.2135 -0.4874 O 0 0 0 0 0 0 -2.7708 -2.0875 -1.3487 C 0 0 1 0 0 0 -3.5045 -1.9118 -0.5609 H 0 0 0 0 0 0 -1.4727 -1.3027 -1.0382 C 0 0 0 0 0 0 0.5147 -1.2847 0.4997 C 0 0 1 0 0 0 1.1189 -1.6609 -0.3288 H 0 0 0 0 0 0 0.6876 0.2462 0.5495 C 0 0 0 0 0 0 0.9914 -1.9816 1.7627 C 0 0 0 0 0 0 0.6852 -1.4682 3.0452 C 0 0 0 0 0 0 1.1120 -2.1485 4.2019 C 0 0 0 0 0 0 1.8420 -3.3458 4.0878 C 0 0 0 0 0 0 2.1474 -3.8639 2.8160 C 0 0 0 0 0 0 1.7231 -3.1858 1.6574 C 0 0 0 0 0 0 -0.1977 -0.7755 -5.1229 C 0 0 0 0 0 0 -2.6208 3.2626 -4.7689 H 0 0 0 0 0 0 -4.0560 2.4804 -4.1061 H 0 0 0 0 0 0 -2.4952 2.3358 -3.2793 H 0 0 0 0 0 0 -2.5779 2.1588 -6.8854 H 0 0 0 0 0 0 -1.2085 0.1924 -7.7448 H 0 0 0 0 0 0 -2.8995 -0.0021 -8.1275 H 0 0 0 0 0 0 -1.6185 -2.0729 -7.1449 H 0 0 0 0 0 0 -3.2183 -1.7277 -6.5513 H 0 0 0 0 0 0 -3.8922 0.3075 -2.8811 H 0 0 0 0 0 0 -0.8443 -2.6985 -3.7329 H 0 0 0 0 0 0 -1.4990 -3.4254 -5.1433 H 0 0 0 0 0 0 -1.6778 -0.2315 -1.0320 H 0 0 0 0 0 0 -0.7385 -1.4736 -1.8260 H 0 0 0 0 0 0 1.7223 0.5053 0.7819 H 0 0 0 0 0 0 0.4582 0.7127 -0.4091 H 0 0 0 0 0 0 0.0578 0.7193 1.3031 H 0 0 0 0 0 0 0.1293 -0.5506 3.1709 H 0 0 0 0 0 0 0.8844 -1.7527 5.1825 H 0 0 0 0 0 0 2.1718 -3.8658 4.9771 H 0 0 0 0 0 0 2.7115 -4.7832 2.7332 H 0 0 0 0 0 0 1.9737 -3.6060 0.6930 H 0 0 0 0 0 0 0.4413 -1.4923 -5.6409 H 0 0 0 0 0 0 -0.0574 0.1844 -5.6195 H 0 0 0 0 0 0 0.1921 -0.6570 -4.1123 H 0 0 0 0 0 0 -0.8865 -1.6912 0.2713 N 0 3 0 0 0 0 -0.9022 -2.7071 0.3266 H 0 0 0 0 0 0 -1.4528 -1.3519 1.0351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 54 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC02119306 > 6_R_7_13_5_29 > 9_R_11_17_8_10 > 11_R_14_9_13_12 > 17_R_15_19_9_18 > 20_S_54_23_22_21 > 35.8353 > 6.83663e-05 > 1 > 6_R_7_13_5_29 > 9_R_11_17_8_10 > 11_R_14_9_13_12 > 17_R_15_19_9_18 > 20_S_54_23_22_21 > 6_R_7_13_5_29 > 9_R_11_17_8_10 > 11_R_14_9_13_12 > 17_R_15_19_9_18 > 20_S_54_23_22_21 > ZINC02119306-505 $$$$ ZINC02119311 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -1.8485 -0.8716 2.4490 C 0 0 0 0 0 0 -2.2304 -0.1896 1.1078 C 0 0 1 0 0 0 -3.7243 -0.4771 0.8051 C 0 0 0 0 0 0 -4.6911 0.1881 1.8075 C 0 0 0 0 0 0 -4.4326 1.6968 1.9622 C 0 0 0 0 0 0 -2.9631 1.9872 2.2176 C 0 0 0 0 0 0 -2.5538 2.7207 3.2680 C 0 0 0 0 0 0 -2.0380 1.3638 1.1751 C 0 0 1 0 0 0 -2.4106 1.7675 0.2311 H 0 0 0 0 0 0 -0.5500 1.8007 1.2554 C 0 0 0 0 0 0 0.1794 1.1994 0.0467 C 0 0 2 0 0 0 -0.3308 1.5424 -0.8576 H 0 0 0 0 0 0 0.1005 -0.3219 0.1049 C 0 0 1 0 0 0 0.5100 -0.6836 1.0484 H 0 0 0 0 0 0 -1.3563 -0.7841 -0.0378 C 0 0 0 0 0 0 1.0259 -0.6894 -0.9005 O 0 0 0 0 0 0 1.9958 0.2208 -1.0213 C 0 0 0 0 0 0 2.9832 0.1835 -1.7540 O 0 0 0 0 0 0 1.6763 1.4283 -0.1368 C 0 0 1 0 0 0 2.1930 1.2958 0.8147 H 0 0 0 0 0 0 2.0585 2.7762 -0.7926 C 0 0 0 0 0 0 3.8898 4.0598 -1.8885 C 0 0 0 0 0 0 5.3954 4.0754 -2.1912 C 0 0 0 0 0 0 5.7764 5.2856 -2.9831 C 0 0 0 0 0 0 6.0737 5.3244 -4.3230 C 0 0 0 0 0 0 6.3548 6.6318 -4.6815 N 0 0 0 0 0 0 6.6152 6.9167 -5.6164 H 0 0 0 0 0 0 6.2607 7.4729 -3.5935 C 0 0 0 0 0 0 5.9019 6.6359 -2.4962 C 0 0 0 0 0 0 5.7470 7.2560 -1.2331 C 0 0 0 0 0 0 5.9324 8.6451 -1.0758 C 0 0 0 0 0 0 6.2799 9.4465 -2.1802 C 0 0 0 0 0 0 6.4464 8.8572 -3.4467 C 0 0 0 0 0 0 -0.8077 -0.7170 2.7257 H 0 0 0 0 0 0 -2.4362 -0.4987 3.2871 H 0 0 0 0 0 0 -2.0126 -1.9489 2.4034 H 0 0 0 0 0 0 -3.9714 -0.1188 -0.1955 H 0 0 0 0 0 0 -3.9070 -1.5528 0.7857 H 0 0 0 0 0 0 -5.7206 0.0262 1.4853 H 0 0 0 0 0 0 -4.6131 -0.2962 2.7809 H 0 0 0 0 0 0 -4.7311 2.2148 1.0499 H 0 0 0 0 0 0 -5.0517 2.1024 2.7638 H 0 0 0 0 0 0 -3.2695 3.1277 3.9682 H 0 0 0 0 0 0 -1.5131 2.9255 3.4634 H 0 0 0 0 0 0 -0.0957 1.4686 2.1897 H 0 0 0 0 0 0 -0.4798 2.8887 1.2329 H 0 0 0 0 0 0 -1.7421 -0.4702 -1.0088 H 0 0 0 0 0 0 -1.4052 -1.8740 -0.0314 H 0 0 0 0 0 0 1.4911 2.9013 -1.7174 H 0 0 0 0 0 0 1.7733 3.6010 -0.1375 H 0 0 0 0 0 0 3.3295 4.0748 -2.8257 H 0 0 0 0 0 0 3.6116 4.9611 -1.3386 H 0 0 0 0 0 0 5.9686 4.0597 -1.2627 H 0 0 0 0 0 0 5.6798 3.1738 -2.7367 H 0 0 0 0 0 0 6.1127 4.5311 -5.0592 H 0 0 0 0 0 0 5.4965 6.6635 -0.3687 H 0 0 0 0 0 0 5.8166 9.1036 -0.1027 H 0 0 0 0 0 0 6.4254 10.5113 -2.0540 H 0 0 0 0 0 0 6.7193 9.4690 -4.2940 H 0 0 0 0 0 0 3.5075 2.8679 -1.1040 N 0 3 0 0 0 0 3.7484 2.0369 -1.6404 H 0 0 0 0 0 0 4.0434 2.8501 -0.2478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 60 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 M CHG 1 60 1 M END > ZINC02119311 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 42.1441 > 7.61228e-05 > 1 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > ZINC02119311-506 $$$$ ZINC02119434 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 0.4977 -10.2930 -5.3489 C 0 0 0 0 0 0 1.1957 -9.1172 -6.0810 C 0 0 1 0 0 0 1.5998 -9.6823 -7.4677 C 0 0 0 0 0 0 1.9768 -8.6104 -8.4911 C 0 0 0 0 0 0 0.8133 -7.6371 -8.6634 C 0 0 0 0 0 0 0.4997 -6.9237 -7.3643 C 0 0 1 0 0 0 0.1824 -7.9103 -6.2150 C 0 0 2 0 0 0 -0.7760 -8.3429 -6.5093 H 0 0 0 0 0 0 -0.0706 -7.2032 -4.8473 C 0 0 0 0 0 0 1.2600 -6.8455 -4.1625 C 0 0 2 0 0 0 1.8385 -6.1961 -4.8186 H 0 0 0 0 0 0 2.0871 -8.0993 -3.9338 C 0 0 1 0 0 0 1.5262 -8.8244 -3.3440 H 0 0 0 0 0 0 2.4747 -8.7079 -5.2864 C 0 0 0 0 0 0 3.1111 -7.6052 -3.0906 O 0 0 0 0 0 0 2.6688 -6.5946 -2.3360 C 0 0 0 0 0 0 3.2740 -5.9779 -1.4607 O 0 0 0 0 0 0 1.2515 -6.2182 -2.7724 C 0 0 1 0 0 0 0.5477 -6.7481 -2.1292 H 0 0 0 0 0 0 0.9902 -4.6939 -2.7405 C 0 0 0 0 0 0 1.0946 -2.6394 -1.3352 C 0 0 0 0 0 0 1.3214 -2.1062 0.0878 C 0 0 0 0 0 0 1.2522 -0.5943 0.1233 C 0 0 0 0 0 0 0.0183 0.0546 0.3454 C 0 0 0 0 0 0 -0.0461 1.4612 0.3644 C 0 0 0 0 0 0 1.1200 2.2236 0.1627 C 0 0 0 0 0 0 2.3525 1.5796 -0.0558 C 0 0 0 0 0 0 2.4202 0.1732 -0.0754 C 0 0 0 0 0 0 0.8364 -5.4468 -7.2260 C 0 0 0 0 0 0 -0.4891 -5.8927 -7.5060 O 0 0 0 0 0 0 -0.3597 -10.6609 -5.9149 H 0 0 0 0 0 0 1.1753 -11.1384 -5.2192 H 0 0 0 0 0 0 0.1172 -10.0323 -4.3635 H 0 0 0 0 0 0 0.7725 -10.2565 -7.8894 H 0 0 0 0 0 0 2.4205 -10.3944 -7.3643 H 0 0 0 0 0 0 2.2072 -9.0815 -9.4477 H 0 0 0 0 0 0 2.8779 -8.0780 -8.1861 H 0 0 0 0 0 0 -0.0795 -8.1634 -9.0047 H 0 0 0 0 0 0 1.0513 -6.9050 -9.4359 H 0 0 0 0 0 0 -0.6481 -7.8641 -4.2003 H 0 0 0 0 0 0 -0.6935 -6.3190 -4.9841 H 0 0 0 0 0 0 3.0669 -7.9909 -5.8554 H 0 0 0 0 0 0 3.1197 -9.5734 -5.1278 H 0 0 0 0 0 0 -0.0179 -4.4836 -3.1016 H 0 0 0 0 0 0 1.6779 -4.1955 -3.4270 H 0 0 0 0 0 0 0.1217 -2.3071 -1.7027 H 0 0 0 0 0 0 1.8470 -2.2177 -2.0048 H 0 0 0 0 0 0 2.2948 -2.4202 0.4695 H 0 0 0 0 0 0 0.5761 -2.5058 0.7778 H 0 0 0 0 0 0 -0.8872 -0.5121 0.5088 H 0 0 0 0 0 0 -0.9894 1.9599 0.5389 H 0 0 0 0 0 0 1.0701 3.3035 0.1818 H 0 0 0 0 0 0 3.2471 2.1688 -0.2031 H 0 0 0 0 0 0 3.3772 -0.3020 -0.2382 H 0 0 0 0 0 0 0.9111 -4.9447 -6.2679 H 0 0 0 0 0 0 1.3219 -4.9430 -8.0600 H 0 0 0 0 0 0 1.1628 -4.1153 -1.3836 N 0 3 0 0 0 0 2.0793 -4.4090 -1.0516 H 0 0 0 0 0 0 0.4681 -4.4996 -0.7586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 14 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 30 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC02119434 > 2_S_7_14_3_1 > 6_R_30_29_7_5 > 7_R_6_2_9_8 > 10_S_12_18_9_11 > 12_R_15_10_14_13 > 18_R_16_20_10_19 > 65.9027 > 0.000102472 > 1 > 2_S_7_14_3_1 > 6_R_30_29_7_5 > 7_R_6_2_9_8 > 10_S_12_18_9_11 > 12_R_15_10_14_13 > 18_R_16_20_10_19 > 2_S_7_14_3_1 > 6_R_30_29_7_5 > 7_R_6_2_9_8 > 10_S_12_18_9_11 > 12_R_15_10_14_13 > 18_R_16_20_10_19 > ZINC02119434-507 $$$$ ZINC02119643 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -9.7027 3.9059 -1.9392 C 0 0 0 0 0 0 -8.4643 4.1032 -2.8206 C 0 0 0 0 0 0 -8.3602 3.0437 -3.9309 C 0 0 0 0 0 0 -7.1257 3.2288 -4.8053 C 0 0 0 0 0 0 -7.2243 3.7643 -6.0373 C 0 0 0 0 0 0 -6.0518 3.9732 -6.9133 C 0 0 0 0 0 0 -6.1529 4.4580 -8.0359 O 0 0 0 0 0 0 -4.8448 3.5965 -6.3983 O 0 0 0 0 0 0 -4.6905 3.0342 -5.1486 C 0 0 0 0 0 0 -5.8013 2.8176 -4.3011 C 0 0 0 0 0 0 -5.6045 2.2150 -3.0390 C 0 0 0 0 0 0 -4.3124 1.8445 -2.6167 C 0 0 0 0 0 0 -3.1971 2.0788 -3.4555 C 0 0 0 0 0 0 -3.3918 2.6647 -4.7263 C 0 0 0 0 0 0 -2.2128 2.9046 -5.6588 C 0 0 0 0 0 0 -1.9266 1.6992 -3.0787 O 0 0 0 0 0 0 -1.6750 1.5555 -1.7161 C 0 0 0 0 0 0 -4.1245 1.1870 -1.2630 C 0 0 0 0 0 0 -2.4924 0.0313 0.1859 C 0 0 0 0 0 0 -1.3150 -0.9243 0.1295 C 0 0 0 0 0 0 -0.1831 -0.7000 0.9423 C 0 0 0 0 0 0 0.9080 -1.5858 0.8902 C 0 0 0 0 0 0 0.8701 -2.6949 0.0266 C 0 0 0 0 0 0 -0.2553 -2.9212 -0.7879 C 0 0 0 0 0 0 -1.3607 -2.0359 -0.7450 C 0 0 0 0 0 0 -2.4883 -2.1709 -1.5302 O 0 0 0 0 0 0 -2.6015 -3.3402 -2.3362 C 0 0 0 0 0 0 -9.7593 4.6754 -1.1683 H 0 0 0 0 0 0 -10.6194 3.9648 -2.5276 H 0 0 0 0 0 0 -9.6882 2.9366 -1.4403 H 0 0 0 0 0 0 -7.5743 4.0932 -2.1922 H 0 0 0 0 0 0 -8.5025 5.0964 -3.2714 H 0 0 0 0 0 0 -9.2476 3.1325 -4.5603 H 0 0 0 0 0 0 -8.3910 2.0291 -3.5330 H 0 0 0 0 0 0 -8.1820 4.0737 -6.4295 H 0 0 0 0 0 0 -6.4470 2.0333 -2.3885 H 0 0 0 0 0 0 -2.3063 2.2801 -6.5478 H 0 0 0 0 0 0 -2.1927 3.9462 -5.9817 H 0 0 0 0 0 0 -1.2514 2.6870 -5.1952 H 0 0 0 0 0 0 -1.7075 2.5242 -1.2129 H 0 0 0 0 0 0 -0.6790 1.1239 -1.5995 H 0 0 0 0 0 0 -4.8969 0.4316 -1.1090 H 0 0 0 0 0 0 -4.2461 1.9487 -0.4910 H 0 0 0 0 0 0 -3.3509 -0.5261 0.5650 H 0 0 0 0 0 0 -2.3041 0.8464 0.8865 H 0 0 0 0 0 0 -0.1380 0.1418 1.6196 H 0 0 0 0 0 0 1.7753 -1.4210 1.5157 H 0 0 0 0 0 0 1.7089 -3.3767 -0.0109 H 0 0 0 0 0 0 -0.2370 -3.7834 -1.4387 H 0 0 0 0 0 0 -1.8228 -3.3769 -3.0996 H 0 0 0 0 0 0 -2.5569 -4.2489 -1.7335 H 0 0 0 0 0 0 -3.5629 -3.3360 -2.8502 H 0 0 0 0 0 0 -2.7892 0.5668 -1.1606 N 0 3 2 0 0 0 -2.7996 -0.2549 -1.7560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 53 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02119643 > 53_S_17_18_19_54 > 11.0832 > 0.000130322 > 1 > 53_S_17_18_19_54 > 53_S_17_18_19_54 > ZINC02119643-508 $$$$ ZINC02119825 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.4437 -4.9545 -1.4367 C 0 0 0 0 0 0 0.6957 -3.9339 -1.3393 C 0 0 0 0 0 0 1.1764 -3.7296 0.1073 C 0 0 0 0 0 0 2.3090 -2.7160 0.2118 C 0 0 0 0 0 0 3.5844 -3.1159 0.3828 C 0 0 0 0 0 0 4.7120 -2.1640 0.4764 C 0 0 0 0 0 0 5.8738 -2.5250 0.6298 O 0 0 0 0 0 0 4.3905 -0.8389 0.3761 O 0 0 0 0 0 0 3.1015 -0.3810 0.2145 C 0 0 0 0 0 0 2.0090 -1.2737 0.1270 C 0 0 0 0 0 0 0.7036 -0.7550 -0.0269 C 0 0 0 0 0 0 0.4911 0.6345 -0.0964 C 0 0 0 0 0 0 1.5746 1.5257 -0.0010 C 0 0 0 0 0 0 2.8865 1.0145 0.1427 C 0 0 0 0 0 0 4.0648 1.9696 0.2217 C 0 0 0 0 0 0 2.2788 3.7379 0.4476 C 0 0 0 0 0 0 1.3252 2.8772 -0.0927 O 0 0 0 0 0 0 4.7322 4.3546 -0.0904 C 0 0 0 0 0 0 5.0842 4.7476 1.3606 C 0 0 0 0 0 0 6.1715 5.8023 1.3942 C 0 0 0 0 0 0 5.8347 7.1729 1.4406 C 0 0 0 0 0 0 6.8505 8.1493 1.4623 C 0 0 0 0 0 0 8.2045 7.7615 1.4370 C 0 0 0 0 0 0 8.5439 6.3970 1.3931 C 0 0 0 0 0 0 7.5308 5.4196 1.3729 C 0 0 0 0 0 0 9.8417 6.0190 1.3652 F 0 0 0 0 0 0 -1.3142 -4.6348 -0.8628 H 0 0 0 0 0 0 -0.7612 -5.0869 -2.4716 H 0 0 0 0 0 0 -0.1353 -5.9306 -1.0603 H 0 0 0 0 0 0 0.3633 -2.9900 -1.7710 H 0 0 0 0 0 0 1.5301 -4.2715 -1.9561 H 0 0 0 0 0 0 1.5335 -4.6915 0.4796 H 0 0 0 0 0 0 0.3582 -3.4490 0.7718 H 0 0 0 0 0 0 3.8273 -4.1666 0.4482 H 0 0 0 0 0 0 -0.1515 -1.4116 -0.0944 H 0 0 0 0 0 0 -0.5144 1.0141 -0.2186 H 0 0 0 0 0 0 4.4187 1.9734 1.2529 H 0 0 0 0 0 0 4.8819 1.6085 -0.4054 H 0 0 0 0 0 0 2.3017 3.6446 1.5359 H 0 0 0 0 0 0 2.0106 4.7615 0.1790 H 0 0 0 0 0 0 5.6276 4.0003 -0.6047 H 0 0 0 0 0 0 4.4092 5.2450 -0.6328 H 0 0 0 0 0 0 4.2126 5.1379 1.8879 H 0 0 0 0 0 0 5.4321 3.8886 1.9355 H 0 0 0 0 0 0 4.8024 7.4933 1.4666 H 0 0 0 0 0 0 6.5958 9.1993 1.5022 H 0 0 0 0 0 0 8.9865 8.5072 1.4547 H 0 0 0 0 0 0 7.8205 4.3794 1.3453 H 0 0 0 0 0 0 3.6665 3.3264 -0.2133 N 0 3 1 0 0 0 3.4971 3.2367 -1.2066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02119825 > 49_S_16_15_18_50 > 27.5918 > 9.77376e-05 > 1 > 49_S_16_15_18_50 > 49_S_16_15_18_50 > ZINC02119825-509 $$$$ ZINC02119860 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.5848 8.0209 -4.4492 C 0 0 0 0 0 0 -4.1089 7.3874 -3.1371 C 0 0 0 0 0 0 -2.6545 7.7585 -2.8016 C 0 0 0 0 0 0 -2.1747 7.1321 -1.4983 C 0 0 0 0 0 0 -2.0829 7.8627 -0.3697 C 0 0 0 0 0 0 -1.6341 7.2885 0.9170 C 0 0 0 0 0 0 -1.5495 7.9514 1.9456 O 0 0 0 0 0 0 -1.3194 5.9588 0.9044 O 0 0 0 0 0 0 -1.3821 5.1745 -0.2265 C 0 0 0 0 0 0 -1.8018 5.7047 -1.4677 C 0 0 0 0 0 0 -1.8344 4.8634 -2.6027 C 0 0 0 0 0 0 -1.4564 3.5113 -2.5011 C 0 0 0 0 0 0 -1.0300 2.9823 -1.2698 C 0 0 0 0 0 0 -1.0064 3.8157 -0.1264 C 0 0 0 0 0 0 -0.5619 3.2460 1.2080 C 0 0 0 0 0 0 0.1172 1.2438 -0.1412 C 0 0 0 0 0 0 -0.6864 1.6491 -1.2080 O 0 0 0 0 0 0 -0.1399 1.1049 2.4239 C 0 0 0 0 0 0 1.3329 1.3385 2.7346 C 0 0 0 0 0 0 2.3005 0.4179 2.2748 C 0 0 0 0 0 0 3.6626 0.6210 2.5595 C 0 0 0 0 0 0 4.0617 1.7403 3.3103 C 0 0 0 0 0 0 3.1020 2.6553 3.7816 C 0 0 0 0 0 0 1.7268 2.4614 3.5015 C 0 0 0 0 0 0 0.7310 3.3191 3.9189 O 0 0 0 0 0 0 1.0933 4.4209 4.7448 C 0 0 0 0 0 0 -5.6196 7.7490 -4.6607 H 0 0 0 0 0 0 -4.5335 9.1095 -4.4056 H 0 0 0 0 0 0 -3.9778 7.6913 -5.2930 H 0 0 0 0 0 0 -4.2238 6.3056 -3.2042 H 0 0 0 0 0 0 -4.7637 7.7114 -2.3267 H 0 0 0 0 0 0 -2.5998 8.8446 -2.7078 H 0 0 0 0 0 0 -1.9725 7.5044 -3.6139 H 0 0 0 0 0 0 -2.3495 8.9096 -0.3691 H 0 0 0 0 0 0 -2.1475 5.2402 -3.5655 H 0 0 0 0 0 0 -1.4899 2.8809 -3.3794 H 0 0 0 0 0 0 0.4504 3.6092 1.3857 H 0 0 0 0 0 0 -1.1974 3.6169 2.0139 H 0 0 0 0 0 0 0.1712 0.1540 -0.1444 H 0 0 0 0 0 0 1.1260 1.6530 -0.2375 H 0 0 0 0 0 0 -0.7530 1.4370 3.2635 H 0 0 0 0 0 0 -0.3192 0.0320 2.3412 H 0 0 0 0 0 0 2.0151 -0.4587 1.7103 H 0 0 0 0 0 0 4.4054 -0.0848 2.2118 H 0 0 0 0 0 0 5.1087 1.8944 3.5338 H 0 0 0 0 0 0 3.4540 3.4977 4.3593 H 0 0 0 0 0 0 0.1975 4.9798 5.0165 H 0 0 0 0 0 0 1.5661 4.0895 5.6707 H 0 0 0 0 0 0 1.7618 5.1084 4.2246 H 0 0 0 0 0 0 -0.6003 1.7684 1.1771 N 0 3 1 0 0 0 -1.5788 1.5325 1.0959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02119860 > 50_S_16_15_18_51 > 9.97694 > 6.52386e-05 > 1 > 50_S_16_15_18_51 > 50_S_16_15_18_51 > ZINC02119860-510 $$$$ ZINC02119889 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.8445 10.2898 0.8235 C 0 0 0 0 0 0 1.9639 9.7441 -0.0701 C 0 0 0 0 0 0 2.8728 8.7510 0.6675 C 0 0 0 0 0 0 3.9974 8.2077 -0.2303 C 0 0 0 0 0 0 4.8924 7.2071 0.4909 C 0 0 0 0 0 0 6.1169 7.5616 0.9260 C 0 0 0 0 0 0 7.0117 6.6269 1.6412 C 0 0 0 0 0 0 8.1271 6.9587 2.0300 O 0 0 0 0 0 0 6.5226 5.3689 1.8472 O 0 0 0 0 0 0 5.2816 4.9525 1.4133 C 0 0 0 0 0 0 4.4163 5.8293 0.7193 C 0 0 0 0 0 0 3.1637 5.3564 0.2694 C 0 0 0 0 0 0 2.7675 4.0278 0.5217 C 0 0 0 0 0 0 3.6231 3.1573 1.2341 C 0 0 0 0 0 0 4.8858 3.6186 1.6684 C 0 0 0 0 0 0 5.8360 2.6931 2.4150 C 0 0 0 0 0 0 3.2648 1.8498 1.4708 O 0 0 0 0 0 0 1.9043 1.5556 1.4888 C 0 0 0 0 0 0 1.4244 3.5353 0.0170 C 0 0 0 0 0 0 -0.0451 1.5298 -0.2067 C 0 0 1 0 0 0 -0.7094 1.8826 0.5849 H 0 0 0 0 0 0 -0.6234 2.0308 -1.5480 C 0 0 0 0 0 0 -0.0411 0.0072 -0.1672 C 0 0 0 0 0 0 0.6510 -0.7396 -1.1494 C 0 0 0 0 0 0 0.6686 -2.1461 -1.0879 C 0 0 0 0 0 0 -0.0048 -2.8155 -0.0496 C 0 0 0 0 0 0 -0.7012 -2.0794 0.9265 C 0 0 0 0 0 0 -0.7213 -0.6729 0.8685 C 0 0 0 0 0 0 1.2507 10.8153 1.6888 H 0 0 0 0 0 0 0.2193 10.9958 0.2756 H 0 0 0 0 0 0 0.1993 9.4908 1.1891 H 0 0 0 0 0 0 2.5596 10.5785 -0.4443 H 0 0 0 0 0 0 1.5238 9.2655 -0.9458 H 0 0 0 0 0 0 2.2689 7.9339 1.0610 H 0 0 0 0 0 0 3.3146 9.2432 1.5358 H 0 0 0 0 0 0 4.6085 9.0545 -0.5480 H 0 0 0 0 0 0 3.6110 7.7708 -1.1514 H 0 0 0 0 0 0 6.4886 8.5640 0.7719 H 0 0 0 0 0 0 2.5004 6.0135 -0.2731 H 0 0 0 0 0 0 6.7475 2.5455 1.8349 H 0 0 0 0 0 0 6.1163 3.1342 3.3723 H 0 0 0 0 0 0 5.4061 1.7129 2.6175 H 0 0 0 0 0 0 1.4118 2.0458 2.3314 H 0 0 0 0 0 0 1.8121 0.4745 1.6050 H 0 0 0 0 0 0 1.2976 3.8757 -1.0113 H 0 0 0 0 0 0 0.6417 3.9985 0.6201 H 0 0 0 0 0 0 -1.5942 1.5683 -1.7366 H 0 0 0 0 0 0 -0.7952 3.1073 -1.5561 H 0 0 0 0 0 0 0.0163 1.7852 -2.3965 H 0 0 0 0 0 0 1.1705 -0.2573 -1.9650 H 0 0 0 0 0 0 1.1936 -2.7191 -1.8405 H 0 0 0 0 0 0 0.0057 -3.8964 -0.0063 H 0 0 0 0 0 0 -1.2249 -2.6001 1.7170 H 0 0 0 0 0 0 -1.2702 -0.1331 1.6280 H 0 0 0 0 0 0 1.3191 2.0580 0.0886 N 0 3 2 0 0 0 1.9254 1.6886 -0.6295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 55 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 55 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02119889 > 20_S_55_23_22_21 > 55_R_18_20_19_56 > 25.8449 > 8.53647e-05 > 1 > 20_S_55_23_22_21 > 55_R_18_20_19_56 > 20_S_55_23_22_21 > 55_R_18_20_19_56 > ZINC02119889-511 $$$$ ZINC02119893 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -10.8513 7.0038 0.3322 C 0 0 0 0 0 0 -10.3454 6.5621 1.7101 C 0 0 0 0 0 0 -10.0569 5.0558 1.7746 C 0 0 0 0 0 0 -9.5529 4.6145 3.1592 C 0 0 0 0 0 0 -9.2474 3.1229 3.2245 C 0 0 0 0 0 0 -10.0929 2.2691 3.8330 C 0 0 0 0 0 0 -9.8419 0.8140 3.9075 C 0 0 0 0 0 0 -10.6165 0.0451 4.4678 O 0 0 0 0 0 0 -8.6950 0.3729 3.3122 O 0 0 0 0 0 0 -7.7917 1.2055 2.6857 C 0 0 0 0 0 0 -8.0099 2.6006 2.6136 C 0 0 0 0 0 0 -7.0478 3.4221 1.9857 C 0 0 0 0 0 0 -5.8864 2.8599 1.4199 C 0 0 0 0 0 0 -5.6766 1.4616 1.4732 C 0 0 0 0 0 0 -6.6268 0.6382 2.1177 C 0 0 0 0 0 0 -6.4134 -0.8660 2.2121 C 0 0 0 0 0 0 -4.5356 0.8901 0.9524 O 0 0 0 0 0 0 -3.8614 1.5931 -0.0432 C 0 0 0 0 0 0 -4.8613 3.7612 0.7586 C 0 0 0 0 0 0 -2.5525 3.8381 -0.1671 C 0 0 2 0 0 0 -2.6058 4.8615 0.2104 H 0 0 0 0 0 0 -2.7801 3.9233 -1.6934 C 0 0 0 0 0 0 -1.1693 3.3334 0.2266 C 0 0 0 0 0 0 -0.4816 2.3628 -0.5411 C 0 0 0 0 0 0 0.7842 1.9004 -0.1337 C 0 0 0 0 0 0 1.3756 2.4022 1.0397 C 0 0 0 0 0 0 0.7028 3.3714 1.8055 C 0 0 0 0 0 0 -0.5633 3.8357 1.4012 C 0 0 0 0 0 0 -10.1199 6.7939 -0.4485 H 0 0 0 0 0 0 -11.7783 6.4926 0.0694 H 0 0 0 0 0 0 -11.0529 8.0755 0.3176 H 0 0 0 0 0 0 -11.0891 6.8259 2.4639 H 0 0 0 0 0 0 -9.4445 7.1241 1.9594 H 0 0 0 0 0 0 -9.3335 4.7942 1.0029 H 0 0 0 0 0 0 -10.9670 4.5038 1.5327 H 0 0 0 0 0 0 -10.3351 4.8410 3.8862 H 0 0 0 0 0 0 -8.6854 5.1906 3.4819 H 0 0 0 0 0 0 -11.0056 2.6259 4.2873 H 0 0 0 0 0 0 -7.1987 4.4902 1.9352 H 0 0 0 0 0 0 -6.2920 -1.1618 3.2546 H 0 0 0 0 0 0 -7.2793 -1.3955 1.8127 H 0 0 0 0 0 0 -5.5376 -1.2083 1.6623 H 0 0 0 0 0 0 -4.4605 1.6344 -0.9553 H 0 0 0 0 0 0 -2.9272 1.0691 -0.2486 H 0 0 0 0 0 0 -4.6975 4.6450 1.3773 H 0 0 0 0 0 0 -5.2721 4.0968 -0.1943 H 0 0 0 0 0 0 -2.0053 4.5356 -2.1585 H 0 0 0 0 0 0 -2.7575 2.9525 -2.1879 H 0 0 0 0 0 0 -3.7343 4.3899 -1.9385 H 0 0 0 0 0 0 -0.8972 1.9563 -1.4515 H 0 0 0 0 0 0 1.3102 1.1616 -0.7235 H 0 0 0 0 0 0 2.3504 2.0490 1.3483 H 0 0 0 0 0 0 1.1672 3.7610 2.7016 H 0 0 0 0 0 0 -1.0488 4.5889 2.0063 H 0 0 0 0 0 0 -3.5848 3.0438 0.5513 N 0 3 2 0 0 0 -3.1992 2.9063 1.4759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 55 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 55 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02119893 > 20_R_55_23_22_21 > 55_R_18_20_19_56 > 25.9969 > 4.91942e-05 > 1 > 20_R_55_23_22_21 > 55_R_18_20_19_56 > 20_R_55_23_22_21 > 55_R_18_20_19_56 > ZINC02119893-512 $$$$ ZINC02120102 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.3089 5.7189 -1.4379 C 0 0 0 0 0 0 -1.2323 4.1885 -1.3992 C 0 0 0 0 0 0 -1.4692 3.6252 0.0124 C 0 0 0 0 0 0 -1.3853 2.1042 0.0595 C 0 0 0 0 0 0 -2.4999 1.3515 0.1313 C 0 0 0 0 0 0 -2.4647 -0.1261 0.1667 C 0 0 0 0 0 0 -3.4861 -0.8026 0.2345 O 0 0 0 0 0 0 -1.2256 -0.6970 0.1158 O 0 0 0 0 0 0 -0.0539 0.0274 0.0528 C 0 0 0 0 0 0 -0.0675 1.4410 0.0270 C 0 0 0 0 0 0 1.1554 2.1465 -0.0126 C 0 0 0 0 0 0 2.3813 1.4524 -0.0415 C 0 0 0 0 0 0 2.3959 0.0375 -0.0353 C 0 0 0 0 0 0 1.1755 -0.6720 0.0229 C 0 0 0 0 0 0 1.1635 -2.1938 0.0569 C 0 0 0 0 0 0 3.5822 -0.6643 -0.0339 O 0 0 0 0 0 0 4.7095 -0.0210 -0.5380 C 0 0 0 0 0 0 3.6839 2.2288 -0.0718 C 0 0 0 0 0 0 6.1400 2.0211 0.0869 C 0 0 0 0 0 0 7.2465 1.2362 0.7668 C 0 0 0 0 0 0 8.3896 0.8159 0.0528 C 0 0 0 0 0 0 9.4021 0.0929 0.7144 C 0 0 0 0 0 0 9.2754 -0.2114 2.0844 C 0 0 0 0 0 0 8.1340 0.2043 2.7973 C 0 0 0 0 0 0 7.1239 0.9261 2.1365 C 0 0 0 0 0 0 6.0012 1.3035 2.7937 F 0 0 0 0 0 0 -0.5557 6.1734 -0.7938 H 0 0 0 0 0 0 -1.1491 6.0919 -2.4502 H 0 0 0 0 0 0 -2.2868 6.0736 -1.1095 H 0 0 0 0 0 0 -0.2643 3.8701 -1.7849 H 0 0 0 0 0 0 -1.9778 3.7773 -2.0821 H 0 0 0 0 0 0 -2.4697 3.9273 0.3279 H 0 0 0 0 0 0 -0.7926 4.0627 0.7470 H 0 0 0 0 0 0 -3.4765 1.8125 0.1564 H 0 0 0 0 0 0 1.1572 3.2263 -0.0198 H 0 0 0 0 0 0 0.5264 -2.5838 -0.7378 H 0 0 0 0 0 0 2.1527 -2.6313 -0.0715 H 0 0 0 0 0 0 0.7627 -2.5431 1.0090 H 0 0 0 0 0 0 5.5750 -0.6586 -0.3484 H 0 0 0 0 0 0 4.6123 0.1400 -1.6139 H 0 0 0 0 0 0 3.6356 3.0574 0.6369 H 0 0 0 0 0 0 3.8064 2.6530 -1.0698 H 0 0 0 0 0 0 6.3600 2.1619 -0.9727 H 0 0 0 0 0 0 6.1131 3.0129 0.5422 H 0 0 0 0 0 0 8.5119 1.0468 -0.9967 H 0 0 0 0 0 0 10.2838 -0.2271 0.1744 H 0 0 0 0 0 0 10.0556 -0.7647 2.5897 H 0 0 0 0 0 0 8.0347 -0.0340 3.8473 H 0 0 0 0 0 0 4.8278 1.3532 0.2552 N 0 3 2 0 0 0 4.7540 1.1465 1.2453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 49 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02120102 > 49_R_17_19_18_50 > 12.1568 > 8.40313e-05 > 1 > 49_R_17_19_18_50 > 49_R_17_19_18_50 > ZINC02120102-513 $$$$ ZINC02120498 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.6009 6.5741 2.1681 C 0 0 0 0 0 0 1.1031 5.7723 0.9559 C 0 0 0 0 0 0 1.8050 6.2550 -0.3244 C 0 0 0 0 0 0 1.2891 4.2570 1.1978 C 0 0 0 0 0 0 0.6941 3.3204 0.1191 C 0 0 2 0 0 0 1.0634 3.5579 -0.8786 H 0 0 0 0 0 0 -0.8263 3.2494 0.1080 C 0 0 0 0 0 0 -1.5694 4.2047 -0.1079 O 0 0 0 0 0 0 -1.2101 1.9885 0.3561 N 0 0 0 0 0 0 -0.1340 1.1997 0.5392 C 0 0 0 0 0 0 -0.1591 -0.0037 0.7819 O 0 0 0 0 0 0 0.9739 1.9300 0.4149 N 0 0 0 0 0 0 -2.6242 1.5571 0.4204 C 0 0 0 0 0 0 -3.0178 1.0372 1.8207 C 0 0 0 0 0 0 -4.4859 0.5791 1.8583 C 0 0 0 0 0 0 -4.4427 0.0653 -0.5525 C 0 0 0 0 0 0 -2.9727 0.5063 -0.6572 C 0 0 0 0 0 0 -6.1172 -1.0327 0.8916 C 0 0 0 0 0 0 -6.2675 -1.8919 2.1322 C 0 0 0 0 0 0 -5.6930 -3.1816 2.1717 C 0 0 0 0 0 0 -5.8154 -3.9733 3.3297 C 0 0 0 0 0 0 -6.5136 -3.4827 4.4491 C 0 0 0 0 0 0 -7.0953 -2.2016 4.4104 C 0 0 0 0 0 0 -6.9753 -1.4071 3.2542 C 0 0 0 0 0 0 2.6679 6.4238 2.3373 H 0 0 0 0 0 0 1.4376 7.6435 2.0276 H 0 0 0 0 0 0 1.0761 6.2854 3.0795 H 0 0 0 0 0 0 0.0392 5.9890 0.8535 H 0 0 0 0 0 0 2.8717 6.0285 -0.3069 H 0 0 0 0 0 0 1.3786 5.8011 -1.2185 H 0 0 0 0 0 0 1.7019 7.3345 -0.4424 H 0 0 0 0 0 0 0.8490 4.0041 2.1642 H 0 0 0 0 0 0 2.3552 4.0489 1.3003 H 0 0 0 0 0 0 1.9044 1.5501 0.5031 H 0 0 0 0 0 0 -3.2572 2.4256 0.2229 H 0 0 0 0 0 0 -2.3786 0.2056 2.1221 H 0 0 0 0 0 0 -2.8611 1.8208 2.5648 H 0 0 0 0 0 0 -5.1495 1.4352 1.7217 H 0 0 0 0 0 0 -4.6956 0.1771 2.8505 H 0 0 0 0 0 0 -5.1022 0.9009 -0.7960 H 0 0 0 0 0 0 -4.6331 -0.7108 -1.2961 H 0 0 0 0 0 0 -2.7843 0.9181 -1.6508 H 0 0 0 0 0 0 -2.3307 -0.3717 -0.5691 H 0 0 0 0 0 0 -6.8769 -0.2487 0.8729 H 0 0 0 0 0 0 -6.3083 -1.6683 0.0247 H 0 0 0 0 0 0 -5.1624 -3.5851 1.3205 H 0 0 0 0 0 0 -5.3805 -4.9632 3.3621 H 0 0 0 0 0 0 -6.6113 -4.0940 5.3360 H 0 0 0 0 0 0 -7.6397 -1.8342 5.2699 H 0 0 0 0 0 0 -7.4365 -0.4291 3.2436 H 0 0 0 0 0 0 -4.7567 -0.4435 0.8094 N 0 3 0 0 0 0 -4.1219 -1.2097 0.9908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 51 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02120498 > 5_R_12_7_4_6 > 48.1289 > 8.67471e-05 > 1 > 5_R_12_7_4_6 > 5_R_12_7_4_6 > ZINC02120498-514 $$$$ ZINC02121946 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.3836 4.0171 4.7459 C 0 0 0 0 0 0 -8.1328 2.5521 4.3714 C 0 0 0 0 0 0 -7.3392 2.4074 3.0654 C 0 0 0 0 0 0 -7.0925 0.9364 2.6904 C 0 0 0 0 0 0 -6.3007 0.7860 1.3976 C 0 0 0 0 0 0 -6.9116 0.4479 0.2451 C 0 0 0 0 0 0 -6.1803 0.3052 -1.0321 C 0 0 0 0 0 0 -6.7336 -0.0001 -2.0829 O 0 0 0 0 0 0 -4.8342 0.5400 -0.9841 O 0 0 0 0 0 0 -4.1632 0.8750 0.1714 C 0 0 0 0 0 0 -4.8426 1.0122 1.4035 C 0 0 0 0 0 0 -4.1083 1.3462 2.5636 C 0 0 0 0 0 0 -2.7166 1.5445 2.4950 C 0 0 0 0 0 0 -2.0371 1.4004 1.2723 C 0 0 0 0 0 0 -2.7655 1.0763 0.1045 C 0 0 0 0 0 0 -2.0410 0.9444 -1.2231 C 0 0 0 0 0 0 0.0395 1.0503 0.1943 C 0 0 0 0 0 0 -0.6793 1.6221 1.2435 O 0 0 0 0 0 0 0.1131 1.2479 -2.3741 C 0 0 0 0 0 0 1.3573 2.1130 -2.4163 C 0 0 0 0 0 0 1.2599 3.4736 -2.7837 C 0 0 0 0 0 0 2.4121 4.2826 -2.8052 C 0 0 0 0 0 0 3.6639 3.7367 -2.4648 C 0 0 0 0 0 0 3.7669 2.3790 -2.1087 C 0 0 0 0 0 0 2.6174 1.5664 -2.0864 C 0 0 0 0 0 0 -7.4472 4.5574 4.8879 H 0 0 0 0 0 0 -8.9546 4.5318 3.9725 H 0 0 0 0 0 0 -8.9499 4.0887 5.6753 H 0 0 0 0 0 0 -9.0907 2.0377 4.2799 H 0 0 0 0 0 0 -7.5976 2.0610 5.1854 H 0 0 0 0 0 0 -6.3927 2.9396 3.1611 H 0 0 0 0 0 0 -7.8825 2.8993 2.2569 H 0 0 0 0 0 0 -8.0644 0.4566 2.5627 H 0 0 0 0 0 0 -6.6035 0.3881 3.4964 H 0 0 0 0 0 0 -7.9781 0.2774 0.2173 H 0 0 0 0 0 0 -4.5982 1.4562 3.5201 H 0 0 0 0 0 0 -2.1701 1.8046 3.3915 H 0 0 0 0 0 0 -2.6073 1.4495 -2.0075 H 0 0 0 0 0 0 -1.9958 -0.1152 -1.4810 H 0 0 0 0 0 0 0.0589 -0.0379 0.2864 H 0 0 0 0 0 0 1.0607 1.4316 0.2461 H 0 0 0 0 0 0 0.3815 0.1913 -2.4304 H 0 0 0 0 0 0 -0.4823 1.4670 -3.2627 H 0 0 0 0 0 0 0.3134 3.9155 -3.0630 H 0 0 0 0 0 0 2.3429 5.3239 -3.0901 H 0 0 0 0 0 0 4.5490 4.3583 -2.4868 H 0 0 0 0 0 0 4.7339 1.9630 -1.8594 H 0 0 0 0 0 0 2.7241 0.5241 -1.8186 H 0 0 0 0 0 0 -0.6791 1.5146 -1.1508 N 0 3 1 0 0 0 -0.7866 2.5182 -1.1025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 49 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02121946 > 49_S_17_16_19_50 > 17.832 > 9.15907e-05 > 1 > 49_S_17_16_19_50 > 49_S_17_16_19_50 > ZINC02121946-515 $$$$ ZINC02121978 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.0309 3.1770 5.8050 C 0 0 0 0 0 0 6.1608 2.1957 5.2955 C 0 0 0 0 0 0 4.9249 2.5730 4.7355 C 0 0 0 0 0 0 4.5443 3.9326 4.6739 C 0 0 0 0 0 0 5.4234 4.9068 5.1964 C 0 0 0 0 0 0 6.6604 4.5335 5.7569 C 0 0 0 0 0 0 3.2541 4.3287 4.0836 C 0 0 0 0 0 0 2.3194 5.0505 4.8553 C 0 0 0 0 0 0 1.0757 5.4412 4.3205 C 0 0 0 0 0 0 0.7482 5.1154 2.9854 C 0 0 0 0 0 0 1.6704 4.3768 2.2122 C 0 0 0 0 0 0 2.9135 4.0026 2.7508 C 0 0 0 0 0 0 3.7848 3.3363 1.9434 O 0 0 0 0 0 0 -0.5626 5.5653 2.4834 C 0 0 0 0 0 0 -1.3961 6.2190 3.3162 C 0 0 0 0 0 0 -1.0417 6.5309 4.7186 C 0 0 0 0 0 0 -1.8106 7.1358 5.4559 O 0 0 0 0 0 0 0.1990 6.1321 5.1271 O 0 0 0 0 0 0 -0.9351 5.3124 1.0263 C 0 0 0 0 0 0 -0.1978 7.5611 0.2608 C 0 0 0 0 0 0 0.4156 8.4151 -0.8665 C 0 0 0 0 0 0 -0.5644 8.6717 -2.0245 C 0 0 0 0 0 0 -0.8263 7.4524 -2.9185 C 0 0 0 0 0 0 -1.2815 6.1951 -2.1599 C 0 0 0 0 0 0 -0.1545 5.5715 -1.3135 C 0 0 0 0 0 0 7.9785 2.8890 6.2387 H 0 0 0 0 0 0 6.4400 1.1523 5.3420 H 0 0 0 0 0 0 4.2605 1.8060 4.3623 H 0 0 0 0 0 0 5.1535 5.9527 5.1668 H 0 0 0 0 0 0 7.3257 5.2877 6.1532 H 0 0 0 0 0 0 2.5571 5.3001 5.8803 H 0 0 0 0 0 0 1.4570 4.0679 1.2017 H 0 0 0 0 0 0 4.6025 3.1363 2.3852 H 0 0 0 0 0 0 -2.3657 6.5616 2.9840 H 0 0 0 0 0 0 -1.9803 5.5766 0.8525 H 0 0 0 0 0 0 -0.8634 4.2383 0.8452 H 0 0 0 0 0 0 -1.2457 7.8374 0.3938 H 0 0 0 0 0 0 0.2972 7.8281 1.1963 H 0 0 0 0 0 0 1.3638 8.0104 -1.2235 H 0 0 0 0 0 0 0.6647 9.3901 -0.4428 H 0 0 0 0 0 0 -0.1680 9.4738 -2.6504 H 0 0 0 0 0 0 -1.5099 9.0541 -1.6356 H 0 0 0 0 0 0 -1.5910 7.7209 -3.6502 H 0 0 0 0 0 0 0.0659 7.2292 -3.5065 H 0 0 0 0 0 0 -2.1791 6.3892 -1.5710 H 0 0 0 0 0 0 -1.5823 5.4615 -2.9105 H 0 0 0 0 0 0 -0.2738 4.4867 -1.2995 H 0 0 0 0 0 0 0.8061 5.7302 -1.8068 H 0 0 0 0 0 0 -0.0709 6.0828 0.0852 N 0 3 0 0 0 0 0.8775 5.8684 0.3653 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02121978 > 51.7896 > 9.12536e-05 > 1 > ZINC02121978-516 $$$$ ZINC02122072 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.6735 4.8616 -2.7274 C 0 0 0 0 0 0 -4.7384 5.5765 -1.7447 C 0 0 0 0 0 0 -3.2550 5.2382 -2.0049 C 0 0 0 0 0 0 -2.2736 7.3666 -1.0824 C 0 0 0 0 0 0 -1.8837 7.9520 -2.4535 C 0 0 0 0 0 0 -1.7058 9.4744 -2.4063 C 0 0 0 0 0 0 -2.3587 5.3435 0.3389 C 0 0 0 0 0 0 -2.0227 3.8577 0.4067 C 0 0 0 0 0 0 -2.9548 2.9446 0.7426 C 0 0 0 0 0 0 -2.6800 1.4908 0.7571 C 0 0 0 0 0 0 -3.5444 0.6767 1.0585 O 0 0 0 0 0 0 -1.4199 1.1147 0.3879 O 0 0 0 0 0 0 -0.4281 2.0116 0.0584 C 0 0 0 0 0 0 -0.6638 3.4044 0.0600 C 0 0 0 0 0 0 0.3991 4.2815 -0.2480 C 0 0 0 0 0 0 1.6646 3.7752 -0.5910 C 0 0 0 0 0 0 1.9053 2.3821 -0.6188 C 0 0 0 0 0 0 0.8461 1.5141 -0.2793 C 0 0 0 0 0 0 3.2218 1.8274 -0.9795 C 0 0 0 0 0 0 3.9105 0.9789 -0.0847 C 0 0 0 0 0 0 5.1712 0.4487 -0.4208 C 0 0 0 0 0 0 5.7573 0.7589 -1.6618 C 0 0 0 0 0 0 5.0790 1.5972 -2.5655 C 0 0 0 0 0 0 3.8187 2.1258 -2.2253 C 0 0 0 0 0 0 2.6513 4.6675 -0.8826 O 0 0 0 0 0 0 -5.4623 5.1423 -3.7603 H 0 0 0 0 0 0 -5.5848 3.7769 -2.6511 H 0 0 0 0 0 0 -6.7158 5.1164 -2.5288 H 0 0 0 0 0 0 -5.0320 5.2947 -0.7334 H 0 0 0 0 0 0 -4.9118 6.6495 -1.8325 H 0 0 0 0 0 0 -2.9945 5.5183 -3.0260 H 0 0 0 0 0 0 -3.1252 4.1553 -1.9840 H 0 0 0 0 0 0 -3.2332 7.7694 -0.7544 H 0 0 0 0 0 0 -1.5409 7.7170 -0.3527 H 0 0 0 0 0 0 -0.9538 7.5032 -2.8071 H 0 0 0 0 0 0 -2.6451 7.7278 -3.2015 H 0 0 0 0 0 0 -2.6238 9.9768 -2.0977 H 0 0 0 0 0 0 -0.9154 9.7673 -1.7136 H 0 0 0 0 0 0 -1.4366 9.8654 -3.3888 H 0 0 0 0 0 0 -3.3473 5.5287 0.7615 H 0 0 0 0 0 0 -1.6596 5.8716 0.9901 H 0 0 0 0 0 0 -3.9616 3.2405 1.0009 H 0 0 0 0 0 0 0.2895 5.3534 -0.2113 H 0 0 0 0 0 0 1.0127 0.4457 -0.2844 H 0 0 0 0 0 0 3.4749 0.7328 0.8734 H 0 0 0 0 0 0 5.6894 -0.1982 0.2732 H 0 0 0 0 0 0 6.7239 0.3499 -1.9215 H 0 0 0 0 0 0 5.5253 1.8290 -3.5224 H 0 0 0 0 0 0 3.3049 2.7582 -2.9355 H 0 0 0 0 0 0 3.4972 4.2457 -0.9851 H 0 0 0 0 0 0 -2.2931 5.8764 -1.0541 N 0 3 0 0 0 0 -1.3797 5.6002 -1.3908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 51 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02122072 > 43.0744 > 7.03096e-05 > 1 > ZINC02122072-517 $$$$ ZINC02122173 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.5981 5.6414 -1.3010 C 0 0 0 0 0 0 -1.4769 4.1136 -1.2724 C 0 0 0 0 0 0 -1.6476 3.5383 0.1439 C 0 0 0 0 0 0 -1.5181 2.0202 0.1805 C 0 0 0 0 0 0 -2.6072 1.2351 0.2883 C 0 0 0 0 0 0 -2.5281 -0.2410 0.3139 C 0 0 0 0 0 0 -3.5259 -0.9473 0.4182 O 0 0 0 0 0 0 -1.2758 -0.7754 0.2126 O 0 0 0 0 0 0 -0.1285 -0.0171 0.1103 C 0 0 0 0 0 0 -0.1839 1.3957 0.0962 C 0 0 0 0 0 0 1.0158 2.1368 0.0174 C 0 0 0 0 0 0 2.2588 1.4786 -0.0620 C 0 0 0 0 0 0 2.3151 0.0640 -0.0684 C 0 0 0 0 0 0 1.1184 -0.6806 0.0282 C 0 0 0 0 0 0 1.1514 -2.2024 0.0470 C 0 0 0 0 0 0 3.5215 -0.6039 -0.1137 O 0 0 0 0 0 0 4.6191 0.0847 -0.6263 C 0 0 0 0 0 0 3.5374 2.2904 -0.1420 C 0 0 0 0 0 0 6.0159 2.1293 0.1013 C 0 0 0 0 0 0 6.3600 2.5828 -1.3085 C 0 0 0 0 0 0 7.0175 1.7058 -2.1994 C 0 0 0 0 0 0 7.3202 2.1228 -3.5091 C 0 0 0 0 0 0 6.9778 3.4208 -3.9359 C 0 0 0 0 0 0 6.3414 4.3056 -3.0433 C 0 0 0 0 0 0 6.0374 3.8911 -1.7330 C 0 0 0 0 0 0 7.3133 3.8713 -5.3436 C 0 0 0 0 0 0 -2.5734 5.9669 -0.9366 H 0 0 0 0 0 0 -0.8355 6.1147 -0.6821 H 0 0 0 0 0 0 -1.4849 6.0224 -2.3167 H 0 0 0 0 0 0 -0.5146 3.8245 -1.6939 H 0 0 0 0 0 0 -2.2341 3.6840 -1.9307 H 0 0 0 0 0 0 -2.6445 3.8101 0.4958 H 0 0 0 0 0 0 -0.9582 3.9924 0.8560 H 0 0 0 0 0 0 -3.5952 1.6673 0.3508 H 0 0 0 0 0 0 0.9864 3.2163 0.0146 H 0 0 0 0 0 0 0.4759 -2.6042 -0.7093 H 0 0 0 0 0 0 2.1420 -2.6094 -0.1513 H 0 0 0 0 0 0 0.8233 -2.5717 1.0191 H 0 0 0 0 0 0 5.5117 -0.5217 -0.4646 H 0 0 0 0 0 0 4.4965 0.2662 -1.6971 H 0 0 0 0 0 0 3.4832 3.1431 0.5364 H 0 0 0 0 0 0 3.6177 2.6780 -1.1585 H 0 0 0 0 0 0 6.0258 2.9907 0.7715 H 0 0 0 0 0 0 6.7984 1.4599 0.4629 H 0 0 0 0 0 0 7.3063 0.7094 -1.8955 H 0 0 0 0 0 0 7.8262 1.4475 -4.1863 H 0 0 0 0 0 0 6.0946 5.3095 -3.3624 H 0 0 0 0 0 0 5.5618 4.5963 -1.0658 H 0 0 0 0 0 0 8.3081 4.3174 -5.3702 H 0 0 0 0 0 0 7.2976 3.0312 -6.0388 H 0 0 0 0 0 0 6.5973 4.6127 -5.7001 H 0 0 0 0 0 0 4.7017 1.4429 0.1939 N 0 3 2 0 0 0 4.5865 1.2022 1.1682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 52 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02122173 > 52_S_17_18_19_53 > 18.5428 > 0.000143276 > 1 > 52_S_17_18_19_53 > 52_S_17_18_19_53 > ZINC02122173-518 $$$$ ZINC02122779 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.4568 -4.1302 7.8990 C 0 0 0 0 0 0 2.9031 -4.5391 6.4909 C 0 0 0 0 0 0 2.0091 -3.9423 5.3950 C 0 0 0 0 0 0 2.4572 -4.3577 3.9836 C 0 0 0 0 0 0 1.5770 -3.7643 2.8908 C 0 0 0 0 0 0 0.6482 -4.5134 2.2649 C 0 0 0 0 0 0 -0.2336 -3.9710 1.2092 C 0 0 0 0 0 0 -1.0821 -4.6496 0.6406 O 0 0 0 0 0 0 -0.0575 -2.6515 0.8975 O 0 0 0 0 0 0 0.8866 -1.8491 1.4995 C 0 0 0 0 0 0 1.7418 -2.3488 2.5082 C 0 0 0 0 0 0 2.7018 -1.4894 3.0884 C 0 0 0 0 0 0 2.8048 -0.1491 2.6715 C 0 0 0 0 0 0 1.9613 0.3483 1.6624 C 0 0 0 0 0 0 0.9909 -0.5021 1.0831 C 0 0 0 0 0 0 0.0607 0.0383 0.0111 C 0 0 0 0 0 0 1.6002 2.0231 0.0353 C 0 0 0 0 0 0 2.0798 1.6695 1.2950 O 0 0 0 0 0 0 -0.6780 2.0739 -1.1644 C 0 0 0 0 0 0 -1.0555 3.5530 -0.9660 C 0 0 0 0 0 0 -1.8692 4.0672 -2.1342 C 0 0 0 0 0 0 -1.2216 4.6200 -3.2603 C 0 0 0 0 0 0 -1.9790 5.0842 -4.3528 C 0 0 0 0 0 0 -3.3838 4.9987 -4.3244 C 0 0 0 0 0 0 -4.0328 4.4512 -3.2016 C 0 0 0 0 0 0 -3.2783 3.9861 -2.1074 C 0 0 0 0 0 0 3.1080 -4.5696 8.6556 H 0 0 0 0 0 0 2.4862 -3.0477 8.0271 H 0 0 0 0 0 0 1.4399 -4.4655 8.1056 H 0 0 0 0 0 0 2.9000 -5.6278 6.4172 H 0 0 0 0 0 0 3.9363 -4.2244 6.3372 H 0 0 0 0 0 0 2.0049 -2.8563 5.4886 H 0 0 0 0 0 0 0.9788 -4.2640 5.5552 H 0 0 0 0 0 0 2.4035 -5.4461 3.9228 H 0 0 0 0 0 0 3.5032 -4.1095 3.7996 H 0 0 0 0 0 0 0.5102 -5.5521 2.5286 H 0 0 0 0 0 0 3.3709 -1.8423 3.8596 H 0 0 0 0 0 0 3.5423 0.4964 3.1292 H 0 0 0 0 0 0 -0.9588 -0.3042 0.1974 H 0 0 0 0 0 0 0.3737 -0.3712 -0.9510 H 0 0 0 0 0 0 2.2077 1.5665 -0.7499 H 0 0 0 0 0 0 1.6641 3.1080 -0.0541 H 0 0 0 0 0 0 -0.1111 1.9450 -2.0884 H 0 0 0 0 0 0 -1.6008 1.5032 -1.2885 H 0 0 0 0 0 0 -1.6344 3.6868 -0.0504 H 0 0 0 0 0 0 -0.1718 4.1839 -0.8652 H 0 0 0 0 0 0 -0.1447 4.7012 -3.3002 H 0 0 0 0 0 0 -1.4854 5.5122 -5.2144 H 0 0 0 0 0 0 -3.9646 5.3593 -5.1622 H 0 0 0 0 0 0 -5.1124 4.3941 -3.1814 H 0 0 0 0 0 0 -3.7974 3.5755 -1.2531 H 0 0 0 0 0 0 0.0893 1.5174 -0.0233 N 0 3 1 0 0 0 -0.3729 1.8200 0.8232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 52 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02122779 > 52_S_17_16_19_53 > 24.0092 > 0.000100027 > 1 > 52_S_17_16_19_53 > 52_S_17_16_19_53 > ZINC02122779-519 $$$$ ZINC02122938 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.1799 7.5613 -5.2380 C 0 0 0 0 0 0 -2.7531 7.1569 -3.8723 C 0 0 0 0 0 0 -1.8379 7.6027 -2.7190 C 0 0 0 0 0 0 -2.3934 7.1577 -1.3549 C 0 0 0 0 0 0 -3.5213 5.2307 -2.3989 C 0 0 0 0 0 0 -2.9886 5.6392 -3.7835 C 0 0 0 0 0 0 -2.9962 5.2034 0.0364 C 0 0 0 0 0 0 -2.7975 3.6984 0.1775 C 0 0 0 0 0 0 -3.8451 2.8651 0.3319 C 0 0 0 0 0 0 -3.6918 1.3955 0.4133 C 0 0 0 0 0 0 -4.6590 0.6555 0.5462 O 0 0 0 0 0 0 -2.4171 0.9180 0.3027 O 0 0 0 0 0 0 -1.3135 1.7306 0.1673 C 0 0 0 0 0 0 -1.4361 3.1368 0.1101 C 0 0 0 0 0 0 -0.2683 3.9244 0.0108 C 0 0 0 0 0 0 0.9967 3.3173 -0.0710 C 0 0 0 0 0 0 1.1290 1.9099 -0.0390 C 0 0 0 0 0 0 -0.0404 1.1316 0.0921 C 0 0 0 0 0 0 2.4435 1.2502 -0.1281 C 0 0 0 0 0 0 2.8756 0.3744 0.8923 C 0 0 0 0 0 0 4.1326 -0.2561 0.8159 C 0 0 0 0 0 0 4.9727 -0.0200 -0.2878 C 0 0 0 0 0 0 4.5518 0.8446 -1.3149 C 0 0 0 0 0 0 3.2942 1.4734 -1.2345 C 0 0 0 0 0 0 2.0879 4.1263 -0.1693 O 0 0 0 0 0 0 -1.2113 7.0961 -5.4265 H 0 0 0 0 0 0 -2.8476 7.2699 -6.0503 H 0 0 0 0 0 0 -2.0440 8.6417 -5.3067 H 0 0 0 0 0 0 -3.7158 7.6607 -3.7612 H 0 0 0 0 0 0 -1.7292 8.6892 -2.7321 H 0 0 0 0 0 0 -0.8332 7.1999 -2.8617 H 0 0 0 0 0 0 -3.3337 7.6728 -1.1477 H 0 0 0 0 0 0 -1.6934 7.4562 -0.5722 H 0 0 0 0 0 0 -3.6356 4.1459 -2.3742 H 0 0 0 0 0 0 -4.5164 5.6526 -2.2436 H 0 0 0 0 0 0 -3.6983 5.3297 -4.5534 H 0 0 0 0 0 0 -2.0616 5.1040 -3.9984 H 0 0 0 0 0 0 -4.0367 5.4719 0.2309 H 0 0 0 0 0 0 -2.4068 5.6957 0.8124 H 0 0 0 0 0 0 -4.8569 3.2406 0.3873 H 0 0 0 0 0 0 -0.2994 5.0021 0.0153 H 0 0 0 0 0 0 0.0403 0.0539 0.1292 H 0 0 0 0 0 0 2.2430 0.1844 1.7478 H 0 0 0 0 0 0 4.4530 -0.9229 1.6041 H 0 0 0 0 0 0 5.9367 -0.5060 -0.3484 H 0 0 0 0 0 0 5.1934 1.0195 -2.1671 H 0 0 0 0 0 0 2.9801 2.1252 -2.0375 H 0 0 0 0 0 0 2.9019 3.6399 -0.1005 H 0 0 0 0 0 0 -2.6046 5.6858 -1.3166 N 0 3 0 0 0 0 -1.7042 5.2702 -1.5162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 49 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 49 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02122938 > 45.0803 > 9.1192e-05 > 1 > ZINC02122938-520 $$$$ ZINC02123010 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.7019 1.7765 1.4656 C 0 0 0 0 0 0 -0.0670 1.1595 0.2144 C 0 0 0 0 0 0 -0.7493 1.6236 -1.0800 C 0 0 0 0 0 0 -0.1125 0.9998 -2.3333 C 0 0 0 0 0 0 -0.7819 1.4603 -3.6220 C 0 0 0 0 0 0 -1.6415 0.6595 -4.2819 C 0 0 0 0 0 0 -2.3209 1.0750 -5.5277 C 0 0 0 0 0 0 -3.1050 0.3492 -6.1294 O 0 0 0 0 0 0 -2.0312 2.3322 -5.9804 O 0 0 0 0 0 0 -1.1500 3.1818 -5.3486 C 0 0 0 0 0 0 -0.4865 2.8024 -4.1594 C 0 0 0 0 0 0 0.4176 3.7045 -3.5549 C 0 0 0 0 0 0 0.6537 4.9690 -4.1260 C 0 0 0 0 0 0 0.0019 5.3463 -5.3134 C 0 0 0 0 0 0 -0.9131 4.4530 -5.9200 C 0 0 0 0 0 0 -1.6399 4.8627 -7.1892 C 0 0 0 0 0 0 -0.0141 6.7925 -7.1841 C 0 0 0 0 0 0 0.2466 6.6000 -5.8288 O 0 0 0 0 0 0 -2.1240 6.8056 -8.6798 C 0 0 0 0 0 0 -1.3733 6.3804 -9.9601 C 0 0 0 0 0 0 -2.0548 6.9219 -11.2003 C 0 0 0 0 0 0 -1.6515 8.1567 -11.7544 C 0 0 0 0 0 0 -2.2956 8.6593 -12.9025 C 0 0 0 0 0 0 -3.3438 7.9327 -13.5003 C 0 0 0 0 0 0 -3.7467 6.7012 -12.9527 C 0 0 0 0 0 0 -3.1037 6.1961 -11.8065 C 0 0 0 0 0 0 -4.7545 6.0010 -13.5202 F 0 0 0 0 0 0 -0.6352 2.8647 1.4503 H 0 0 0 0 0 0 -1.7548 1.5055 1.5506 H 0 0 0 0 0 0 -0.1988 1.4279 2.3683 H 0 0 0 0 0 0 -0.1164 0.0720 0.2880 H 0 0 0 0 0 0 0.9927 1.4171 0.1865 H 0 0 0 0 0 0 -1.8076 1.3600 -1.0442 H 0 0 0 0 0 0 -0.7103 2.7116 -1.1348 H 0 0 0 0 0 0 0.9610 1.1869 -2.3798 H 0 0 0 0 0 0 -0.2137 -0.0842 -2.2551 H 0 0 0 0 0 0 -1.8725 -0.3272 -3.9070 H 0 0 0 0 0 0 0.9415 3.4428 -2.6471 H 0 0 0 0 0 0 1.3458 5.6488 -3.6474 H 0 0 0 0 0 0 -2.6947 4.5908 -7.1207 H 0 0 0 0 0 0 -1.2076 4.2973 -8.0149 H 0 0 0 0 0 0 0.0959 7.8551 -7.4086 H 0 0 0 0 0 0 0.6912 6.2204 -7.7917 H 0 0 0 0 0 0 -3.1601 6.4652 -8.7288 H 0 0 0 0 0 0 -2.1696 7.8953 -8.6382 H 0 0 0 0 0 0 -0.3427 6.7381 -9.9524 H 0 0 0 0 0 0 -1.3213 5.2950 -10.0528 H 0 0 0 0 0 0 -0.8456 8.7285 -11.3157 H 0 0 0 0 0 0 -1.9861 9.6023 -13.3315 H 0 0 0 0 0 0 -3.8395 8.3142 -14.3817 H 0 0 0 0 0 0 -3.4299 5.2453 -11.4111 H 0 0 0 0 0 0 -1.5159 6.3197 -7.4140 N 0 3 1 0 0 0 -2.0662 6.7397 -6.6764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 52 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02123010 > 52_S_17_16_19_53 > 27.5309 > 6.21548e-05 > 1 > 52_S_17_16_19_53 > 52_S_17_16_19_53 > ZINC02123010-521 $$$$ ZINC02123125 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.9387 -4.5169 6.5031 C 0 0 0 0 0 0 2.0412 -3.9201 5.4133 C 0 0 0 0 0 0 2.4758 -4.3440 4.0002 C 0 0 0 0 0 0 1.5882 -3.7539 2.9115 C 0 0 0 0 0 0 0.6515 -4.5035 2.2980 C 0 0 0 0 0 0 -0.2369 -3.9646 1.2460 C 0 0 0 0 0 0 -1.0929 -4.6433 0.6889 O 0 0 0 0 0 0 -0.0580 -2.6479 0.9239 O 0 0 0 0 0 0 0.8940 -1.8453 1.5130 C 0 0 0 0 0 0 1.7550 -2.3415 2.5184 C 0 0 0 0 0 0 2.7226 -1.4818 3.0855 C 0 0 0 0 0 0 2.8274 -0.1447 2.6587 C 0 0 0 0 0 0 1.9781 0.3490 1.6527 C 0 0 0 0 0 0 1.0001 -0.5016 1.0866 C 0 0 0 0 0 0 0.0638 0.0349 0.0179 C 0 0 0 0 0 0 1.6112 2.0134 0.0165 C 0 0 0 0 0 0 2.0986 1.6672 1.2752 O 0 0 0 0 0 0 -0.6776 2.0663 -1.1650 C 0 0 0 0 0 0 -1.0476 3.5492 -0.9741 C 0 0 0 0 0 0 -1.8698 4.0653 -2.1374 C 0 0 0 0 0 0 -1.2300 4.6131 -3.2710 C 0 0 0 0 0 0 -1.9963 5.0830 -4.3560 C 0 0 0 0 0 0 -3.4008 5.0096 -4.3139 C 0 0 0 0 0 0 -4.0413 4.4674 -3.1846 C 0 0 0 0 0 0 -3.2798 3.9961 -2.0969 C 0 0 0 0 0 0 -4.1336 5.4582 -5.3578 F 0 0 0 0 0 0 2.9237 -5.6072 6.4764 H 0 0 0 0 0 0 3.9738 -4.1940 6.3869 H 0 0 0 0 0 0 2.6059 -4.2081 7.4948 H 0 0 0 0 0 0 2.0447 -2.8343 5.5073 H 0 0 0 0 0 0 1.0113 -4.2355 5.5876 H 0 0 0 0 0 0 2.4182 -5.4325 3.9455 H 0 0 0 0 0 0 3.5211 -4.1005 3.8061 H 0 0 0 0 0 0 0.5121 -5.5401 2.5692 H 0 0 0 0 0 0 3.3963 -1.8323 3.8537 H 0 0 0 0 0 0 3.5709 0.5009 3.1064 H 0 0 0 0 0 0 -0.9554 -0.3027 0.2144 H 0 0 0 0 0 0 0.3682 -0.3825 -0.9436 H 0 0 0 0 0 0 2.2110 1.5481 -0.7695 H 0 0 0 0 0 0 1.6795 3.0974 -0.0812 H 0 0 0 0 0 0 -0.1188 1.9283 -2.0927 H 0 0 0 0 0 0 -1.6035 1.4983 -1.2770 H 0 0 0 0 0 0 -1.6170 3.6908 -0.0536 H 0 0 0 0 0 0 -0.1596 4.1757 -0.8834 H 0 0 0 0 0 0 -0.1532 4.6866 -3.3236 H 0 0 0 0 0 0 -1.5139 5.5061 -5.2256 H 0 0 0 0 0 0 -5.1207 4.4202 -3.1595 H 0 0 0 0 0 0 -3.7948 3.5905 -1.2378 H 0 0 0 0 0 0 0.0976 1.5137 -0.0266 N 0 3 1 0 0 0 -0.3555 1.8226 0.8227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02123125 > 49_S_16_15_18_50 > 25.0032 > 8.40333e-05 > 1 > 49_S_16_15_18_50 > 49_S_16_15_18_50 > ZINC02123125-522 $$$$ ZINC02123152 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.5075 4.7625 0.8481 C 0 0 0 0 0 0 3.1498 4.2558 -0.5566 C 0 0 0 0 0 0 2.0438 3.2083 -0.5382 C 0 0 0 0 0 0 2.3256 1.8998 -0.6934 C 0 0 0 0 0 0 1.2829 0.8517 -0.6687 C 0 0 0 0 0 0 1.5368 -0.3401 -0.8062 O 0 0 0 0 0 0 0.0004 1.2837 -0.4757 O 0 0 0 0 0 0 -0.3389 2.6103 -0.3253 C 0 0 0 0 0 0 0.6420 3.6281 -0.3489 C 0 0 0 0 0 0 0.2430 4.9754 -0.1999 C 0 0 0 0 0 0 -1.1147 5.3030 -0.0261 C 0 0 0 0 0 0 -2.0931 4.2931 -0.0112 C 0 0 0 0 0 0 -1.7020 2.9412 -0.1491 C 0 0 0 0 0 0 -2.7511 1.8439 -0.1041 C 0 0 0 0 0 0 -4.3766 3.7557 -0.2729 C 0 0 0 0 0 0 -3.4085 4.6503 0.1780 O 0 0 0 0 0 0 -5.1636 1.3916 0.2911 C 0 0 0 0 0 0 -5.0303 0.1692 1.2278 C 0 0 1 0 0 0 -4.1186 -0.3748 0.9773 H 0 0 0 0 0 0 -4.9334 0.5575 2.7159 C 0 0 0 0 0 0 -6.1821 -0.7947 0.9863 C 0 0 0 0 0 0 -7.5035 -0.4533 1.3566 C 0 0 0 0 0 0 -8.5629 -1.3486 1.1144 C 0 0 0 0 0 0 -8.3113 -2.5900 0.5017 C 0 0 0 0 0 0 -6.9986 -2.9377 0.1331 C 0 0 0 0 0 0 -5.9374 -2.0444 0.3742 C 0 0 0 0 0 0 2.6636 5.2453 1.3399 H 0 0 0 0 0 0 3.8398 3.9441 1.4879 H 0 0 0 0 0 0 4.3190 5.4897 0.8009 H 0 0 0 0 0 0 4.0493 3.8109 -0.9854 H 0 0 0 0 0 0 2.8863 5.0757 -1.2258 H 0 0 0 0 0 0 3.3448 1.5696 -0.8336 H 0 0 0 0 0 0 0.9687 5.7753 -0.2161 H 0 0 0 0 0 0 -1.4027 6.3391 0.0904 H 0 0 0 0 0 0 -2.8712 1.4455 -1.1130 H 0 0 0 0 0 0 -2.3922 1.0325 0.5301 H 0 0 0 0 0 0 -4.3618 3.6864 -1.3634 H 0 0 0 0 0 0 -5.3534 4.1227 0.0479 H 0 0 0 0 0 0 -6.0953 1.9100 0.5233 H 0 0 0 0 0 0 -5.2523 1.0621 -0.7461 H 0 0 0 0 0 0 -4.8743 -0.3377 3.3384 H 0 0 0 0 0 0 -4.0454 1.1494 2.9362 H 0 0 0 0 0 0 -5.8036 1.1220 3.0535 H 0 0 0 0 0 0 -7.7254 0.4893 1.8351 H 0 0 0 0 0 0 -9.5720 -1.0887 1.4031 H 0 0 0 0 0 0 -9.1246 -3.2791 0.3200 H 0 0 0 0 0 0 -6.8077 -3.8954 -0.3312 H 0 0 0 0 0 0 -4.9382 -2.3398 0.0867 H 0 0 0 0 0 0 -4.0424 2.3566 0.4095 N 0 3 1 0 0 0 -3.9140 2.5279 1.3973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02123152 > 18_S_17_21_20_19 > 49_S_15_14_17_50 > 23.9558 > 4.56096e-05 > 1 > 18_S_17_21_20_19 > 49_S_15_14_17_50 > 18_S_17_21_20_19 > 49_S_15_14_17_50 > ZINC02123152-523 $$$$ ZINC02123155 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.4874 -4.6413 -5.4744 C 0 0 0 0 0 0 4.0086 -4.9569 -5.2072 C 0 0 0 0 0 0 3.4958 -4.3198 -3.9219 C 0 0 0 0 0 0 3.3264 -5.0532 -2.8043 C 0 0 0 0 0 0 2.8436 -4.4702 -1.5342 C 0 0 0 0 0 0 2.6921 -5.1347 -0.5147 O 0 0 0 0 0 0 2.5755 -3.1297 -1.5512 O 0 0 0 0 0 0 2.7205 -2.3411 -2.6713 C 0 0 0 0 0 0 3.1777 -2.8792 -3.8960 C 0 0 0 0 0 0 3.3002 -2.0318 -5.0201 C 0 0 0 0 0 0 2.9753 -0.6658 -4.9233 C 0 0 0 0 0 0 2.5122 -0.1296 -3.7087 C 0 0 0 0 0 0 2.3959 -0.9685 -2.5758 C 0 0 0 0 0 0 1.9208 -0.3882 -1.2553 C 0 0 0 0 0 0 1.3600 1.6335 -2.6376 C 0 0 0 0 0 0 2.2229 1.2149 -3.6486 O 0 0 0 0 0 0 1.3770 1.6995 -0.0620 C 0 0 0 0 0 0 1.8620 3.1441 0.1910 C 0 0 2 0 0 0 1.5996 3.7636 -0.6673 H 0 0 0 0 0 0 3.3895 3.2432 0.3683 C 0 0 0 0 0 0 1.1324 3.7324 1.3892 C 0 0 0 0 0 0 1.3736 3.2473 2.6955 C 0 0 0 0 0 0 0.6808 3.7907 3.7942 C 0 0 0 0 0 0 -0.2566 4.8215 3.5974 C 0 0 0 0 0 0 -0.4996 5.3112 2.3009 C 0 0 0 0 0 0 0.1920 4.7697 1.2004 C 0 0 0 0 0 0 5.6664 -3.5731 -5.5928 H 0 0 0 0 0 0 6.1180 -4.9943 -4.6575 H 0 0 0 0 0 0 5.8284 -5.1336 -6.3859 H 0 0 0 0 0 0 3.9126 -6.0410 -5.1257 H 0 0 0 0 0 0 3.3774 -4.6741 -6.0504 H 0 0 0 0 0 0 3.5528 -6.1097 -2.8001 H 0 0 0 0 0 0 3.6441 -2.4142 -5.9699 H 0 0 0 0 0 0 3.0788 -0.0303 -5.7924 H 0 0 0 0 0 0 2.5379 -0.7689 -0.4394 H 0 0 0 0 0 0 0.8983 -0.7276 -1.0801 H 0 0 0 0 0 0 0.3527 1.2447 -2.8056 H 0 0 0 0 0 0 1.3262 2.7233 -2.6572 H 0 0 0 0 0 0 1.6258 1.0913 0.8099 H 0 0 0 0 0 0 0.2888 1.6756 -0.1483 H 0 0 0 0 0 0 3.7501 2.6367 1.2001 H 0 0 0 0 0 0 3.9337 2.9418 -0.5265 H 0 0 0 0 0 0 3.6807 4.2746 0.5774 H 0 0 0 0 0 0 2.0927 2.4623 2.8777 H 0 0 0 0 0 0 0.8701 3.4226 4.7931 H 0 0 0 0 0 0 -0.7851 5.2413 4.4422 H 0 0 0 0 0 0 -1.2155 6.1082 2.1541 H 0 0 0 0 0 0 -0.0092 5.1687 0.2164 H 0 0 0 0 0 0 1.9782 1.0896 -1.2728 N 0 3 1 0 0 0 2.9600 1.3290 -1.2581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02123155 > 18_R_17_21_20_19 > 49_S_15_14_17_50 > 23.9564 > 4.83982e-05 > 1 > 18_R_17_21_20_19 > 49_S_15_14_17_50 > 18_R_17_21_20_19 > 49_S_15_14_17_50 > ZINC02123155-524 $$$$ ZINC02123161 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.5988 5.6489 -1.2934 C 0 0 0 0 0 0 -1.4847 4.1208 -1.2566 C 0 0 0 0 0 0 -1.6504 3.5545 0.1640 C 0 0 0 0 0 0 -1.5278 2.0360 0.2088 C 0 0 0 0 0 0 -2.6200 1.2567 0.3271 C 0 0 0 0 0 0 -2.5475 -0.2196 0.3609 C 0 0 0 0 0 0 -3.5480 -0.9207 0.4749 O 0 0 0 0 0 0 -1.2983 -0.7605 0.2557 O 0 0 0 0 0 0 -0.1482 -0.0081 0.1426 C 0 0 0 0 0 0 -0.1970 1.4048 0.1207 C 0 0 0 0 0 0 1.0057 2.1398 0.0311 C 0 0 0 0 0 0 2.2452 1.4753 -0.0516 C 0 0 0 0 0 0 2.2948 0.0604 -0.0504 C 0 0 0 0 0 0 1.0951 -0.6780 0.0574 C 0 0 0 0 0 0 1.1207 -2.1997 0.0848 C 0 0 0 0 0 0 3.4977 -0.6134 -0.0993 O 0 0 0 0 0 0 4.5948 0.0667 -0.6236 C 0 0 0 0 0 0 3.5270 2.2808 -0.1431 C 0 0 0 0 0 0 6.0072 2.1081 0.0828 C 0 0 0 0 0 0 6.3509 2.5453 -1.3334 C 0 0 0 0 0 0 7.0142 1.6637 -2.2147 C 0 0 0 0 0 0 7.3202 2.0670 -3.5292 C 0 0 0 0 0 0 6.9746 3.3641 -3.9803 C 0 0 0 0 0 0 6.3295 4.2429 -3.0896 C 0 0 0 0 0 0 6.0239 3.8454 -1.7748 C 0 0 0 0 0 0 7.2291 3.8413 -5.2455 O 0 0 0 0 0 0 7.9319 3.0058 -6.1549 C 0 0 0 0 0 0 -2.5705 5.9813 -0.9256 H 0 0 0 0 0 0 -0.8306 6.1221 -0.6814 H 0 0 0 0 0 0 -1.4893 6.0235 -2.3118 H 0 0 0 0 0 0 -0.5262 3.8247 -1.6817 H 0 0 0 0 0 0 -2.2476 3.6910 -1.9082 H 0 0 0 0 0 0 -2.6442 3.8330 0.5197 H 0 0 0 0 0 0 -0.9551 4.0095 0.8697 H 0 0 0 0 0 0 -3.6055 1.6939 0.3925 H 0 0 0 0 0 0 0.9812 3.2194 0.0223 H 0 0 0 0 0 0 0.4441 -2.6023 -0.6701 H 0 0 0 0 0 0 2.1096 -2.6129 -0.1097 H 0 0 0 0 0 0 0.7894 -2.5621 1.0584 H 0 0 0 0 0 0 5.4854 -0.5434 -0.4644 H 0 0 0 0 0 0 4.4653 0.2424 -1.6945 H 0 0 0 0 0 0 3.4810 3.1362 0.5324 H 0 0 0 0 0 0 3.6020 2.6643 -1.1615 H 0 0 0 0 0 0 6.0239 2.9764 0.7439 H 0 0 0 0 0 0 6.7871 1.4384 0.4496 H 0 0 0 0 0 0 7.3057 0.6716 -1.8995 H 0 0 0 0 0 0 7.8271 1.3663 -4.1766 H 0 0 0 0 0 0 6.0767 5.2391 -3.4266 H 0 0 0 0 0 0 5.5426 4.5579 -1.1197 H 0 0 0 0 0 0 7.3744 2.0937 -6.3718 H 0 0 0 0 0 0 8.0717 3.5369 -7.0966 H 0 0 0 0 0 0 8.9206 2.7445 -5.7752 H 0 0 0 0 0 0 4.6898 1.4292 0.1881 N 0 3 2 0 0 0 4.5798 1.1946 1.1647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 53 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02123161 > 53_S_17_18_19_54 > 22.7628 > 7.08808e-05 > 1 > 53_S_17_18_19_54 > 53_S_17_18_19_54 > ZINC02123161-525 $$$$ ZINC02123313 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.9396 -4.5185 6.4985 C 0 0 0 0 0 0 2.0415 -3.9202 5.4101 C 0 0 0 0 0 0 2.4742 -4.3435 3.9962 C 0 0 0 0 0 0 1.5859 -3.7520 2.9088 C 0 0 0 0 0 0 0.6480 -4.5004 2.2958 C 0 0 0 0 0 0 -0.2411 -3.9601 1.2452 C 0 0 0 0 0 0 -1.0981 -4.6380 0.6885 O 0 0 0 0 0 0 -0.0617 -2.6433 0.9240 O 0 0 0 0 0 0 0.8915 -1.8417 1.5126 C 0 0 0 0 0 0 1.7534 -2.3394 2.5166 C 0 0 0 0 0 0 2.7224 -1.4810 3.0831 C 0 0 0 0 0 0 2.8279 -0.1437 2.6573 C 0 0 0 0 0 0 1.9777 0.3515 1.6527 C 0 0 0 0 0 0 0.9983 -0.4978 1.0871 C 0 0 0 0 0 0 0.0611 0.0405 0.0201 C 0 0 0 0 0 0 1.6102 2.0180 0.0185 C 0 0 0 0 0 0 2.0991 1.6699 1.2762 O 0 0 0 0 0 0 -0.6781 2.0722 -1.1617 C 0 0 0 0 0 0 -1.0468 3.5543 -0.9693 C 0 0 0 0 0 0 -1.8681 4.0651 -2.1336 C 0 0 0 0 0 0 -1.2278 4.6077 -3.2688 C 0 0 0 0 0 0 -1.9925 5.0687 -4.3576 C 0 0 0 0 0 0 -3.3974 4.9902 -4.3164 C 0 0 0 0 0 0 -4.0392 4.4529 -3.1846 C 0 0 0 0 0 0 -3.2774 3.9911 -2.0941 C 0 0 0 0 0 0 3.9749 -4.1964 6.3814 H 0 0 0 0 0 0 2.6082 -4.2100 7.4907 H 0 0 0 0 0 0 2.9237 -5.6087 6.4712 H 0 0 0 0 0 0 2.0460 -2.8344 5.5047 H 0 0 0 0 0 0 1.0115 -4.2348 5.5853 H 0 0 0 0 0 0 2.4156 -5.4320 3.9408 H 0 0 0 0 0 0 3.5195 -4.1007 3.8011 H 0 0 0 0 0 0 0.5081 -5.5370 2.5664 H 0 0 0 0 0 0 3.3968 -1.8326 3.8503 H 0 0 0 0 0 0 3.5724 0.5010 3.1044 H 0 0 0 0 0 0 -0.9583 -0.2959 0.2176 H 0 0 0 0 0 0 0.3637 -0.3766 -0.9422 H 0 0 0 0 0 0 2.2087 1.5536 -0.7691 H 0 0 0 0 0 0 1.6785 3.1020 -0.0782 H 0 0 0 0 0 0 -0.1198 1.9348 -2.0898 H 0 0 0 0 0 0 -1.6046 1.5053 -1.2742 H 0 0 0 0 0 0 -1.6170 3.6967 -0.0496 H 0 0 0 0 0 0 -0.1592 4.1816 -0.8802 H 0 0 0 0 0 0 -0.1509 4.6834 -3.3185 H 0 0 0 0 0 0 -1.5044 5.4889 -5.2261 H 0 0 0 0 0 0 -3.9837 5.3484 -5.1513 H 0 0 0 0 0 0 -5.1188 4.4012 -3.1546 H 0 0 0 0 0 0 -3.7909 3.5884 -1.2327 H 0 0 0 0 0 0 0.0965 1.5191 -0.0238 N 0 3 1 0 0 0 -0.3569 1.8293 0.8248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02123313 > 49_S_16_15_18_50 > 24.0701 > 4.85131e-05 > 1 > 49_S_16_15_18_50 > 49_S_16_15_18_50 > ZINC02123313-526 $$$$ ZINC02123503 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.8367 1.4431 -1.3053 C 0 0 0 0 0 0 -0.0395 1.0711 -0.0501 C 0 0 0 0 0 0 -0.7261 1.5372 1.2413 C 0 0 0 0 0 0 0.0779 1.1662 2.4990 C 0 0 0 0 0 0 -0.6072 1.6107 3.7857 C 0 0 0 0 0 0 -0.1769 2.6941 4.4604 C 0 0 0 0 0 0 -0.8200 3.1673 5.7047 C 0 0 0 0 0 0 -0.4185 4.1541 6.3134 O 0 0 0 0 0 0 -1.8930 2.4423 6.1374 O 0 0 0 0 0 0 -2.3666 1.3204 5.4904 C 0 0 0 0 0 0 -1.7588 0.8478 4.3046 C 0 0 0 0 0 0 -2.2586 -0.3193 3.6858 C 0 0 0 0 0 0 -3.3633 -1.0020 4.2324 C 0 0 0 0 0 0 -3.9848 -0.5192 5.4083 C 0 0 0 0 0 0 -3.4763 0.6372 6.0411 C 0 0 0 0 0 0 -4.1097 1.1633 7.3214 C 0 0 0 0 0 0 -5.0485 -1.1849 5.9785 O 0 0 0 0 0 0 -5.8090 -2.0075 5.1517 C 0 0 0 0 0 0 -3.8777 -2.2597 3.5586 C 0 0 0 0 0 0 -5.4397 -4.1586 3.7938 C 0 0 0 0 0 0 -6.0591 -5.0966 4.8131 C 0 0 0 0 0 0 -7.4258 -5.4452 4.7500 C 0 0 0 0 0 0 -7.9698 -6.3229 5.7089 C 0 0 0 0 0 0 -7.1539 -6.8515 6.7288 C 0 0 0 0 0 0 -5.7911 -6.5020 6.7951 C 0 0 0 0 0 0 -5.2486 -5.6262 5.8378 C 0 0 0 0 0 0 -3.9497 -5.2478 5.9045 F 0 0 0 0 0 0 -0.3231 1.1050 -2.2061 H 0 0 0 0 0 0 -1.8276 0.9888 -1.2989 H 0 0 0 0 0 0 -0.9636 2.5234 -1.3868 H 0 0 0 0 0 0 0.1067 -0.0094 -0.0241 H 0 0 0 0 0 0 0.9561 1.5131 -0.1164 H 0 0 0 0 0 0 -0.8589 2.6201 1.2083 H 0 0 0 0 0 0 -1.7287 1.1133 1.2894 H 0 0 0 0 0 0 0.3027 0.1003 2.5417 H 0 0 0 0 0 0 1.0480 1.6622 2.4328 H 0 0 0 0 0 0 0.6636 3.2699 4.1016 H 0 0 0 0 0 0 -1.7942 -0.6966 2.7869 H 0 0 0 0 0 0 -4.3785 2.2139 7.2051 H 0 0 0 0 0 0 -5.0123 0.6232 7.6042 H 0 0 0 0 0 0 -3.4011 1.0885 8.1469 H 0 0 0 0 0 0 -6.5205 -2.5499 5.7772 H 0 0 0 0 0 0 -6.3579 -1.4139 4.4172 H 0 0 0 0 0 0 -3.0372 -2.8929 3.2692 H 0 0 0 0 0 0 -4.4031 -1.9693 2.6472 H 0 0 0 0 0 0 -6.1900 -3.8103 3.0821 H 0 0 0 0 0 0 -4.7023 -4.7300 3.2269 H 0 0 0 0 0 0 -8.0679 -5.0588 3.9703 H 0 0 0 0 0 0 -9.0153 -6.5989 5.6627 H 0 0 0 0 0 0 -7.5743 -7.5268 7.4619 H 0 0 0 0 0 0 -5.1666 -6.9038 7.5811 H 0 0 0 0 0 0 -4.7842 -3.0057 4.4553 N 0 3 2 0 0 0 -4.2001 -3.4060 5.1813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 52 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02123503 > 52_R_18_20_19_53 > 12.0653 > 8.15983e-05 > 1 > 52_R_18_20_19_53 > 52_R_18_20_19_53 > ZINC02123503-527 $$$$ ZINC02123677 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.9825 7.8298 -4.5807 C 0 0 0 0 0 0 -4.5179 8.1486 -4.2599 C 0 0 0 0 0 0 -4.0394 7.4733 -2.9671 C 0 0 0 0 0 0 -2.5708 7.7983 -2.6462 C 0 0 0 0 0 0 -2.0880 7.1269 -1.3667 C 0 0 0 0 0 0 -1.9622 7.8254 -0.2213 C 0 0 0 0 0 0 -1.5097 7.2070 1.0433 C 0 0 0 0 0 0 -1.3983 7.8390 2.0884 O 0 0 0 0 0 0 -1.2235 5.8714 0.9910 O 0 0 0 0 0 0 -1.3235 5.1183 -0.1582 C 0 0 0 0 0 0 -1.7507 5.6904 -1.3781 C 0 0 0 0 0 0 -1.8260 4.8790 -2.5326 C 0 0 0 0 0 0 -1.4844 3.5151 -2.4703 C 0 0 0 0 0 0 -1.0510 2.9447 -1.2603 C 0 0 0 0 0 0 -0.9819 3.7480 -0.0976 C 0 0 0 0 0 0 -0.5314 3.1336 1.2154 C 0 0 0 0 0 0 0.0789 1.1506 -0.2065 C 0 0 0 0 0 0 -0.7467 1.6016 -1.2368 O 0 0 0 0 0 0 -0.1015 0.9647 2.3709 C 0 0 0 0 0 0 1.3463 1.2719 2.7284 C 0 0 0 0 0 0 1.6561 2.2812 3.6682 C 0 0 0 0 0 0 2.9992 2.5523 3.9953 C 0 0 0 0 0 0 4.0360 1.8131 3.3938 C 0 0 0 0 0 0 3.7311 0.7983 2.4666 C 0 0 0 0 0 0 2.3902 0.5274 2.1390 C 0 0 0 0 0 0 2.0937 -0.4386 1.2400 F 0 0 0 0 0 0 -6.2946 8.3235 -5.5017 H 0 0 0 0 0 0 -6.1368 6.7584 -4.7124 H 0 0 0 0 0 0 -6.6458 8.1695 -3.7845 H 0 0 0 0 0 0 -4.3975 9.2300 -4.1777 H 0 0 0 0 0 0 -3.8915 7.8331 -5.0955 H 0 0 0 0 0 0 -4.1806 6.3959 -3.0529 H 0 0 0 0 0 0 -4.6698 7.7961 -2.1370 H 0 0 0 0 0 0 -2.4864 8.8799 -2.5264 H 0 0 0 0 0 0 -1.9083 7.5470 -3.4753 H 0 0 0 0 0 0 -2.2031 8.8782 -0.1899 H 0 0 0 0 0 0 -2.1461 5.2874 -3.4801 H 0 0 0 0 0 0 -1.5517 2.9072 -3.3625 H 0 0 0 0 0 0 0.4852 3.4802 1.4051 H 0 0 0 0 0 0 -1.1601 3.4877 2.0340 H 0 0 0 0 0 0 0.1038 0.0599 -0.2420 H 0 0 0 0 0 0 1.0943 1.5356 -0.3280 H 0 0 0 0 0 0 -0.7400 1.2383 3.2124 H 0 0 0 0 0 0 -0.2213 -0.1132 2.2477 H 0 0 0 0 0 0 0.8779 2.8522 4.1556 H 0 0 0 0 0 0 3.2399 3.3228 4.7163 H 0 0 0 0 0 0 5.0666 2.0187 3.6499 H 0 0 0 0 0 0 4.5265 0.2259 2.0098 H 0 0 0 0 0 0 -0.5870 1.6570 1.1475 N 0 3 1 0 0 0 -1.5691 1.4282 1.0843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 49 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02123677 > 49_R_17_19_16_50 > 10.6994 > 7.41231e-05 > 1 > 49_R_17_19_16_50 > 49_R_17_19_16_50 > ZINC02123677-528 $$$$ ZINC02124576 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.4026 -4.7230 1.6733 C 0 0 0 0 0 0 -3.2259 -5.0689 0.1805 C 0 0 2 0 0 0 -4.1226 -4.7638 -0.3630 H 0 0 0 0 0 0 -3.1358 -6.5892 0.0010 C 0 0 0 0 0 0 -4.2376 -7.3939 0.3635 C 0 0 0 0 0 0 -4.1902 -8.8037 0.2332 C 0 0 0 0 0 0 -3.0234 -9.4176 -0.2738 C 0 0 0 0 0 0 -1.9228 -8.6118 -0.6530 C 0 0 0 0 0 0 -1.9809 -7.2100 -0.5241 C 0 0 0 0 0 0 -0.8152 -6.3638 -0.9786 C 0 0 0 0 0 0 -1.3163 -5.0022 -1.4619 C 0 0 0 0 0 0 -2.3680 -2.8906 -0.7031 C 0 0 0 0 0 0 -1.1528 -2.0221 -0.3346 C 0 0 1 0 0 0 -0.3598 -2.1443 -1.0753 H 0 0 0 0 0 0 -1.4882 -0.5309 -0.1961 C 0 0 0 0 0 0 -0.2471 0.1422 -0.0687 O 0 0 0 0 0 0 -0.2578 1.5131 0.0691 C 0 0 0 0 0 0 -1.4339 2.3049 0.1017 C 0 0 0 0 0 0 -1.3465 3.7036 0.2470 C 0 0 0 0 0 0 -0.0899 4.3264 0.3608 C 0 0 0 0 0 0 1.0816 3.5482 0.3292 C 0 0 0 0 0 0 0.9944 2.1504 0.1841 C 0 0 0 0 0 0 -0.6960 -2.4986 0.9188 O 0 0 0 0 0 0 -3.0354 -10.7925 -0.3759 O 0 0 0 0 0 0 -1.8703 -11.4553 -0.8432 C 0 0 0 0 0 0 -5.2332 -9.6376 0.5764 O 0 0 0 0 0 0 -6.4103 -9.0750 1.1354 C 0 0 0 0 0 0 -3.4988 -3.6518 1.8495 H 0 0 0 0 0 0 -4.2970 -5.1868 2.0906 H 0 0 0 0 0 0 -2.5554 -5.0761 2.2635 H 0 0 0 0 0 0 -5.1244 -6.9151 0.7485 H 0 0 0 0 0 0 -1.0257 -9.0592 -1.0537 H 0 0 0 0 0 0 -0.1087 -6.2546 -0.1538 H 0 0 0 0 0 0 -0.2823 -6.8709 -1.7852 H 0 0 0 0 0 0 -1.9581 -5.1291 -2.3361 H 0 0 0 0 0 0 -0.4625 -4.4023 -1.7791 H 0 0 0 0 0 0 -3.2240 -2.5484 -0.1195 H 0 0 0 0 0 0 -2.6485 -2.7644 -1.7505 H 0 0 0 0 0 0 -2.1337 -0.3501 0.6658 H 0 0 0 0 0 0 -2.0037 -0.1802 -1.0922 H 0 0 0 0 0 0 -2.4182 1.8719 0.0184 H 0 0 0 0 0 0 -2.2454 4.3032 0.2717 H 0 0 0 0 0 0 -0.0241 5.3998 0.4723 H 0 0 0 0 0 0 2.0480 4.0243 0.4162 H 0 0 0 0 0 0 1.9011 1.5637 0.1605 H 0 0 0 0 0 0 -0.0838 -1.8483 1.2599 H 0 0 0 0 0 0 -2.0445 -12.5314 -0.8385 H 0 0 0 0 0 0 -1.6302 -11.1661 -1.8670 H 0 0 0 0 0 0 -1.0127 -11.2586 -0.1985 H 0 0 0 0 0 0 -6.1978 -8.5460 2.0653 H 0 0 0 0 0 0 -6.9009 -8.3985 0.4346 H 0 0 0 0 0 0 -7.1139 -9.8749 1.3663 H 0 0 0 0 0 0 -2.0678 -4.3105 -0.3848 N 0 3 1 0 0 0 -1.4139 -4.1977 0.3877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02124576 > 2_R_53_4_1_3 > 13_S_23_15_12_14 > 53_S_2_12_11_54 > 35.6341 > 7.15569e-05 > 1 > 2_R_53_4_1_3 > 13_S_23_15_12_14 > 53_S_2_12_11_54 > 2_R_53_4_1_3 > 13_S_23_15_12_14 > 53_S_2_12_11_54 > ZINC02124576-529 $$$$ ZINC02124894 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.0895 2.7530 4.5374 C 0 0 0 0 0 0 0.6434 2.8071 4.0515 C 0 0 0 0 0 0 0.2927 2.6054 2.7574 C 0 0 0 0 0 0 -1.1422 2.6472 2.3326 C 0 0 0 0 0 0 -1.5194 2.4518 1.1802 O 0 0 0 0 0 0 -2.0600 2.9156 3.3063 O 0 0 0 0 0 0 -1.7341 3.1347 4.6228 C 0 0 0 0 0 0 -0.3939 3.0917 5.0611 C 0 0 0 0 0 0 -0.1081 3.3175 6.4273 C 0 0 0 0 0 0 -1.1457 3.5873 7.3394 C 0 0 0 0 0 0 -2.4803 3.6448 6.9005 C 0 0 0 0 0 0 -2.7764 3.4042 5.5391 C 0 0 0 0 0 0 -4.2192 3.4311 5.0645 C 0 0 0 0 0 0 -4.6706 4.4079 7.3381 C 0 0 0 0 0 0 -3.4699 3.8945 7.8235 O 0 0 0 0 0 0 -6.5773 3.6291 5.8267 C 0 0 0 0 0 0 -7.1937 2.4716 5.0084 C 0 0 1 0 0 0 -6.6332 2.3524 4.0802 H 0 0 0 0 0 0 -7.1449 1.1192 5.7455 C 0 0 0 0 0 0 -8.6171 2.8251 4.6046 C 0 0 0 0 0 0 -9.6468 2.9039 5.5707 C 0 0 0 0 0 0 -10.9573 3.2462 5.1858 C 0 0 0 0 0 0 -11.2492 3.5119 3.8352 C 0 0 0 0 0 0 -10.2303 3.4326 2.8680 C 0 0 0 0 0 0 -8.9191 3.0904 3.2501 C 0 0 0 0 0 0 1.3066 2.3106 1.6552 C 0 0 0 0 0 0 2.3836 3.7122 4.9648 H 0 0 0 0 0 0 2.2042 1.9840 5.3020 H 0 0 0 0 0 0 2.8044 2.5209 3.7498 H 0 0 0 0 0 0 0.9065 3.2882 6.7973 H 0 0 0 0 0 0 -0.9097 3.7560 8.3815 H 0 0 0 0 0 0 -4.3660 4.3355 4.4715 H 0 0 0 0 0 0 -4.3964 2.5762 4.4109 H 0 0 0 0 0 0 -4.5292 5.4177 6.9449 H 0 0 0 0 0 0 -5.3831 4.4436 8.1644 H 0 0 0 0 0 0 -7.1648 3.7658 6.7361 H 0 0 0 0 0 0 -6.6583 4.5661 5.2718 H 0 0 0 0 0 0 -7.6199 0.3418 5.1435 H 0 0 0 0 0 0 -6.1257 0.7849 5.9380 H 0 0 0 0 0 0 -7.6728 1.1489 6.6995 H 0 0 0 0 0 0 -9.4537 2.6981 6.6132 H 0 0 0 0 0 0 -11.7449 3.3006 5.9246 H 0 0 0 0 0 0 -12.2567 3.7703 3.5396 H 0 0 0 0 0 0 -10.4595 3.6305 1.8300 H 0 0 0 0 0 0 -8.1574 3.0305 2.4856 H 0 0 0 0 0 0 1.7663 1.3359 1.8193 H 0 0 0 0 0 0 2.0921 3.0663 1.6474 H 0 0 0 0 0 0 0.8724 2.3030 0.6550 H 0 0 0 0 0 0 -5.1613 3.4003 6.2072 N 0 3 1 0 0 0 -5.1156 2.4683 6.5957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 49 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02124894 > 17_S_16_20_19_18 > 49_S_14_13_16_50 > 30.3024 > 9.00945e-05 > 1 > 17_S_16_20_19_18 > 49_S_14_13_16_50 > 17_S_16_20_19_18 > 49_S_14_13_16_50 > ZINC02124894-530 $$$$ ZINC02124897 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.5019 1.5094 2.4147 C 0 0 0 0 0 0 -0.0019 1.7582 2.3326 C 0 0 0 0 0 0 -0.7238 1.5452 1.2048 C 0 0 0 0 0 0 -2.2017 1.7827 1.1796 C 0 0 0 0 0 0 -2.9081 1.5865 0.1943 O 0 0 0 0 0 0 -2.7670 2.2386 2.3352 O 0 0 0 0 0 0 -2.0602 2.4739 3.4895 C 0 0 0 0 0 0 -0.6688 2.2501 3.5531 C 0 0 0 0 0 0 0.0150 2.5015 4.7649 C 0 0 0 0 0 0 -0.6809 2.9737 5.8936 C 0 0 0 0 0 0 -2.0653 3.2106 5.8271 C 0 0 0 0 0 0 -2.7593 2.9471 4.6235 C 0 0 0 0 0 0 -4.2598 3.1725 4.5551 C 0 0 0 0 0 0 -3.9328 4.3058 6.7739 C 0 0 0 0 0 0 -2.7145 3.6545 6.9569 O 0 0 0 0 0 0 -6.2717 3.6981 5.8797 C 0 0 0 0 0 0 -7.0107 3.3659 7.1947 C 0 0 2 0 0 0 -6.5345 3.9017 8.0165 H 0 0 0 0 0 0 -6.9653 1.8665 7.5478 C 0 0 0 0 0 0 -8.4448 3.8682 7.1233 C 0 0 0 0 0 0 -9.3820 3.2664 6.2518 C 0 0 0 0 0 0 -10.7024 3.7505 6.1847 C 0 0 0 0 0 0 -11.0969 4.8376 6.9863 C 0 0 0 0 0 0 -10.1707 5.4395 7.8579 C 0 0 0 0 0 0 -8.8496 4.9573 7.9272 C 0 0 0 0 0 0 -0.1066 1.0423 -0.0976 C 0 0 0 0 0 0 2.0280 2.4335 2.6562 H 0 0 0 0 0 0 1.7228 0.7733 3.1883 H 0 0 0 0 0 0 1.9309 1.1293 1.4890 H 0 0 0 0 0 0 1.0795 2.3375 4.8493 H 0 0 0 0 0 0 -0.1426 3.1587 6.8134 H 0 0 0 0 0 0 -4.4443 4.0706 3.9628 H 0 0 0 0 0 0 -4.7379 2.3363 4.0417 H 0 0 0 0 0 0 -4.3653 4.4883 7.7581 H 0 0 0 0 0 0 -3.7855 5.2634 6.2685 H 0 0 0 0 0 0 -6.3590 4.7632 5.6556 H 0 0 0 0 0 0 -6.7669 3.1738 5.0602 H 0 0 0 0 0 0 -7.4073 1.2441 6.7687 H 0 0 0 0 0 0 -5.9507 1.5105 7.7256 H 0 0 0 0 0 0 -7.5275 1.6757 8.4642 H 0 0 0 0 0 0 -9.1098 2.4260 5.6304 H 0 0 0 0 0 0 -11.4194 3.2860 5.5219 H 0 0 0 0 0 0 -12.1123 5.2061 6.9374 H 0 0 0 0 0 0 -10.4791 6.2702 8.4776 H 0 0 0 0 0 0 -8.1605 5.4340 8.6097 H 0 0 0 0 0 0 0.2433 0.0172 0.0246 H 0 0 0 0 0 0 0.7409 1.6651 -0.3838 H 0 0 0 0 0 0 -0.7990 1.0534 -0.9399 H 0 0 0 0 0 0 -4.8380 3.3195 5.9086 N 0 3 1 0 0 0 -4.7915 2.4025 6.3310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 49 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02124897 > 17_R_16_20_19_18 > 49_S_14_13_16_50 > 30.3061 > 8.36261e-05 > 1 > 17_R_16_20_19_18 > 49_S_14_13_16_50 > 17_R_16_20_19_18 > 49_S_14_13_16_50 > ZINC02124897-531 $$$$ ZINC02124922 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.7414 9.4168 1.3119 C 0 0 0 0 0 0 -0.7635 8.4899 0.0913 C 0 0 0 0 0 0 -2.1815 7.9985 -0.2461 C 0 0 0 0 0 0 -2.2091 7.0685 -1.4531 C 0 0 0 0 0 0 -2.6319 7.5065 -2.6547 C 0 0 0 0 0 0 -2.6629 6.6423 -3.8538 C 0 0 0 0 0 0 -3.0537 7.0498 -4.9431 O 0 0 0 0 0 0 -2.2274 5.3601 -3.6794 O 0 0 0 0 0 0 -1.7948 4.8592 -2.4696 C 0 0 0 0 0 0 -1.7678 5.6677 -1.3100 C 0 0 0 0 0 0 -1.3423 5.1097 -0.0843 C 0 0 0 0 0 0 -0.9327 3.7634 -0.0149 C 0 0 0 0 0 0 -0.9404 2.9579 -1.1793 C 0 0 0 0 0 0 -1.3827 3.5074 -2.4034 C 0 0 0 0 0 0 -1.4245 2.6574 -3.6656 C 0 0 0 0 0 0 -0.5730 1.6293 -1.1326 O 0 0 0 0 0 0 0.2602 1.2302 -0.0913 C 0 0 0 0 0 0 -0.4877 3.1810 1.3132 C 0 0 0 0 0 0 0.0300 1.0313 2.4752 C 0 0 0 0 0 0 1.5387 1.2098 2.7498 C 0 0 0 0 0 0 1.9567 0.4805 4.0104 C 0 0 0 0 0 0 1.9942 1.1584 5.2487 C 0 0 0 0 0 0 2.3753 0.4715 6.4185 C 0 0 0 0 0 0 2.7192 -0.8931 6.3568 C 0 0 0 0 0 0 2.6855 -1.5713 5.1248 C 0 0 0 0 0 0 2.3065 -0.8867 3.9544 C 0 0 0 0 0 0 3.0113 -2.8818 5.0598 F 0 0 0 0 0 0 0.2721 9.7601 1.5226 H 0 0 0 0 0 0 -1.3582 10.3014 1.1469 H 0 0 0 0 0 0 -1.1135 8.9126 2.2040 H 0 0 0 0 0 0 -0.0950 7.6484 0.2706 H 0 0 0 0 0 0 -0.3519 9.0226 -0.7677 H 0 0 0 0 0 0 -2.7931 8.8748 -0.4693 H 0 0 0 0 0 0 -2.6640 7.5221 0.6077 H 0 0 0 0 0 0 -2.9597 8.5273 -2.7860 H 0 0 0 0 0 0 -1.3283 5.7152 0.8097 H 0 0 0 0 0 0 -2.4562 2.5245 -3.9930 H 0 0 0 0 0 0 -0.8790 3.1508 -4.4710 H 0 0 0 0 0 0 -0.9852 1.6700 -3.5300 H 0 0 0 0 0 0 0.3490 0.1425 -0.1198 H 0 0 0 0 0 0 1.2508 1.6769 -0.2042 H 0 0 0 0 0 0 0.5014 3.5815 1.5370 H 0 0 0 0 0 0 -1.1638 3.5062 2.1057 H 0 0 0 0 0 0 -0.5459 1.3905 3.3302 H 0 0 0 0 0 0 -0.1947 -0.0334 2.3903 H 0 0 0 0 0 0 2.1396 0.8269 1.9235 H 0 0 0 0 0 0 1.8042 2.2616 2.8611 H 0 0 0 0 0 0 1.7405 2.2070 5.3189 H 0 0 0 0 0 0 2.4093 0.9888 7.3673 H 0 0 0 0 0 0 3.0133 -1.4232 7.2516 H 0 0 0 0 0 0 2.2952 -1.4309 3.0214 H 0 0 0 0 0 0 -0.4595 1.7039 1.2441 N 0 3 2 0 0 0 -1.4302 1.4327 1.1573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 52 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02124922 > 52_S_17_18_19_53 > 30.9302 > 5.78604e-05 > 1 > 52_S_17_18_19_53 > 52_S_17_18_19_53 > ZINC02124922-532 $$$$ ZINC02125116 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.1560 0.1664 -0.1450 C 0 0 0 0 0 0 -0.2637 1.6983 -0.1375 C 0 0 0 0 0 0 -0.9150 2.2348 1.1315 C 0 0 0 0 0 0 -2.1926 2.6612 1.1256 C 0 0 0 0 0 0 -2.8684 3.1759 2.3356 C 0 0 0 0 0 0 -4.0310 3.5678 2.3183 O 0 0 0 0 0 0 -2.1220 3.1889 3.4787 O 0 0 0 0 0 0 -0.8084 2.7733 3.5368 C 0 0 0 0 0 0 -0.1421 2.2892 2.3874 C 0 0 0 0 0 0 1.2117 1.8987 2.4826 C 0 0 0 0 0 0 1.8929 1.9748 3.7136 C 0 0 0 0 0 0 1.2217 2.4399 4.8700 C 0 0 0 0 0 0 -0.1275 2.8482 4.7748 C 0 0 0 0 0 0 -0.8668 3.3744 5.9969 C 0 0 0 0 0 0 1.8750 2.5530 6.0798 O 0 0 0 0 0 0 3.0167 1.7773 6.2691 C 0 0 0 0 0 0 3.3482 1.5557 3.7965 C 0 0 0 0 0 0 5.3814 1.6969 5.2383 C 0 0 0 0 0 0 5.5738 0.1999 5.4308 C 0 0 0 0 0 0 5.4872 -0.3743 6.7179 C 0 0 0 0 0 0 5.6537 -1.7622 6.8915 C 0 0 0 0 0 0 5.9190 -2.5975 5.7791 C 0 0 0 0 0 0 6.0215 -2.0145 4.5018 C 0 0 0 0 0 0 5.8582 -0.6282 4.3238 C 0 0 0 0 0 0 6.0908 -3.9606 5.8532 O 0 0 0 0 0 0 6.0542 -4.5785 7.1322 C 0 0 0 0 0 0 -1.1414 -0.2937 -0.0587 H 0 0 0 0 0 0 0.2865 -0.1858 -1.0774 H 0 0 0 0 0 0 0.4553 -0.2105 0.6740 H 0 0 0 0 0 0 0.7035 2.1741 -0.3008 H 0 0 0 0 0 0 -0.8750 1.9886 -0.9939 H 0 0 0 0 0 0 -2.7804 2.6307 0.2199 H 0 0 0 0 0 0 1.7329 1.5360 1.6093 H 0 0 0 0 0 0 -1.8034 2.8325 6.1338 H 0 0 0 0 0 0 -0.2938 3.2735 6.9177 H 0 0 0 0 0 0 -1.1072 4.4296 5.8631 H 0 0 0 0 0 0 3.4879 2.0821 7.2049 H 0 0 0 0 0 0 2.7589 0.7166 6.3243 H 0 0 0 0 0 0 3.8914 1.9127 2.9202 H 0 0 0 0 0 0 3.3775 0.4654 3.7852 H 0 0 0 0 0 0 5.9800 2.0327 4.3895 H 0 0 0 0 0 0 5.7763 2.2231 6.1091 H 0 0 0 0 0 0 5.3004 0.2350 7.5910 H 0 0 0 0 0 0 5.5797 -2.1675 7.8901 H 0 0 0 0 0 0 6.2379 -2.6476 3.6520 H 0 0 0 0 0 0 5.9614 -0.2207 3.3279 H 0 0 0 0 0 0 6.2294 -5.6486 7.0196 H 0 0 0 0 0 0 6.8320 -4.1855 7.7883 H 0 0 0 0 0 0 5.0810 -4.4533 7.6085 H 0 0 0 0 0 0 3.9632 2.0883 5.0315 N 0 3 2 0 0 0 3.9701 3.0920 4.9153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 50 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02125116 > 50_S_16_17_18_51 > 21.8825 > 4.81869e-05 > 1 > 50_S_16_17_18_51 > 50_S_16_17_18_51 > ZINC02125116-533 $$$$ ZINC02125756 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.8164 1.3829 -1.2978 C 0 0 0 0 0 0 -0.0283 1.0283 -0.0317 C 0 0 0 0 0 0 -0.7232 1.5142 1.2479 C 0 0 0 0 0 0 0.0713 1.1605 2.5165 C 0 0 0 0 0 0 -0.6221 1.6250 3.7917 C 0 0 0 0 0 0 -0.1945 2.7174 4.4535 C 0 0 0 0 0 0 -0.8458 3.2101 5.6859 C 0 0 0 0 0 0 -0.4458 4.2038 6.2841 O 0 0 0 0 0 0 -1.9242 2.4942 6.1207 O 0 0 0 0 0 0 -2.3956 1.3641 5.4865 C 0 0 0 0 0 0 -1.7791 0.8721 4.3130 C 0 0 0 0 0 0 -2.2764 -0.3035 3.7081 C 0 0 0 0 0 0 -3.3870 -0.9750 4.2563 C 0 0 0 0 0 0 -4.0175 -0.4725 5.4189 C 0 0 0 0 0 0 -3.5117 0.6923 6.0383 C 0 0 0 0 0 0 -4.1558 1.2406 7.3038 C 0 0 0 0 0 0 -5.0877 -1.1284 5.9885 O 0 0 0 0 0 0 -5.8378 -1.9634 5.1650 C 0 0 0 0 0 0 -3.9013 -2.2415 3.5989 C 0 0 0 0 0 0 -5.4442 -4.1470 3.8602 C 0 0 0 0 0 0 -5.9947 -5.1686 4.8715 C 0 0 0 0 0 0 -6.6022 -6.3602 4.1627 C 0 0 0 0 0 0 -7.9577 -6.3351 3.7692 C 0 0 0 0 0 0 -8.5179 -7.4380 3.0964 C 0 0 0 0 0 0 -7.7277 -8.5685 2.8154 C 0 0 0 0 0 0 -6.3767 -8.5983 3.2097 C 0 0 0 0 0 0 -5.8134 -7.4970 3.8826 C 0 0 0 0 0 0 -0.2971 1.0309 -2.1900 H 0 0 0 0 0 0 -1.8079 0.9299 -1.2916 H 0 0 0 0 0 0 -0.9413 2.4620 -1.3960 H 0 0 0 0 0 0 0.1160 -0.0519 0.0110 H 0 0 0 0 0 0 0.9683 1.4680 -0.0978 H 0 0 0 0 0 0 -0.8541 2.5968 1.1980 H 0 0 0 0 0 0 -1.7269 1.0927 1.2949 H 0 0 0 0 0 0 0.2940 0.0949 2.5762 H 0 0 0 0 0 0 1.0426 1.6540 2.4497 H 0 0 0 0 0 0 0.6496 3.2864 4.0923 H 0 0 0 0 0 0 -1.8064 -0.6948 2.8180 H 0 0 0 0 0 0 -4.4211 2.2898 7.1675 H 0 0 0 0 0 0 -5.0625 0.7074 7.5866 H 0 0 0 0 0 0 -3.4554 1.1782 8.1373 H 0 0 0 0 0 0 -6.5685 -2.4785 5.7893 H 0 0 0 0 0 0 -6.3664 -1.3817 4.4059 H 0 0 0 0 0 0 -3.0594 -2.8732 3.3100 H 0 0 0 0 0 0 -4.4332 -1.9636 2.6872 H 0 0 0 0 0 0 -6.2374 -3.8056 3.1923 H 0 0 0 0 0 0 -4.7106 -4.6556 3.2314 H 0 0 0 0 0 0 -5.2047 -5.5217 5.5368 H 0 0 0 0 0 0 -6.7606 -4.7292 5.5114 H 0 0 0 0 0 0 -8.5842 -5.4804 3.9813 H 0 0 0 0 0 0 -9.5572 -7.4231 2.7986 H 0 0 0 0 0 0 -8.1603 -9.4169 2.3031 H 0 0 0 0 0 0 -5.7759 -9.4722 2.9988 H 0 0 0 0 0 0 -4.7763 -7.5442 4.1827 H 0 0 0 0 0 0 -4.8008 -2.9803 4.5121 N 0 3 2 0 0 0 -4.2099 -3.3359 5.2512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 55 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02125756 > 55_S_18_19_20_56 > 27.1971 > 5.14678e-05 > 1 > 55_S_18_19_20_56 > 55_S_18_19_20_56 > ZINC02125756-534 $$$$ ZINC02126063 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.0651 6.1273 2.2727 C 0 0 0 0 0 0 4.6815 5.6653 0.8624 C 0 0 0 0 0 0 3.5557 4.6218 0.8722 C 0 0 0 0 0 0 3.1759 4.1575 -0.5440 C 0 0 0 0 0 0 2.0552 3.1254 -0.5415 C 0 0 0 0 0 0 2.3163 1.8172 -0.7318 C 0 0 0 0 0 0 1.2584 0.7843 -0.7233 C 0 0 0 0 0 0 1.4933 -0.4073 -0.8926 O 0 0 0 0 0 0 -0.0158 1.2301 -0.5076 O 0 0 0 0 0 0 -0.3341 2.5574 -0.3213 C 0 0 0 0 0 0 0.6615 3.5609 -0.3290 C 0 0 0 0 0 0 0.2841 4.9100 -0.1432 C 0 0 0 0 0 0 -1.0670 5.2529 0.0515 C 0 0 0 0 0 0 -2.0601 4.2575 0.0507 C 0 0 0 0 0 0 -1.6904 2.9038 -0.1242 C 0 0 0 0 0 0 -2.7554 1.8212 -0.0963 C 0 0 0 0 0 0 -4.3536 3.7602 -0.2025 C 0 0 0 0 0 0 -3.3682 4.6291 0.2611 O 0 0 0 0 0 0 -5.1706 1.3947 0.3106 C 0 0 0 0 0 0 -5.0469 0.1477 1.2156 C 0 0 1 0 0 0 -4.1458 -0.4033 0.9431 H 0 0 0 0 0 0 -4.9307 0.4976 2.7118 C 0 0 0 0 0 0 -6.2151 -0.7930 0.9614 C 0 0 0 0 0 0 -7.5279 -0.4415 1.3525 C 0 0 0 0 0 0 -8.6027 -1.3149 1.0985 C 0 0 0 0 0 0 -8.3752 -2.5443 0.4530 C 0 0 0 0 0 0 -7.0713 -2.9020 0.0634 C 0 0 0 0 0 0 -5.9947 -2.0306 0.3164 C 0 0 0 0 0 0 5.8669 6.8656 2.2347 H 0 0 0 0 0 0 4.2188 6.5856 2.7852 H 0 0 0 0 0 0 5.4150 5.2930 2.8817 H 0 0 0 0 0 0 5.5630 5.2522 0.3697 H 0 0 0 0 0 0 4.3778 6.5311 0.2722 H 0 0 0 0 0 0 2.6867 5.0377 1.3821 H 0 0 0 0 0 0 3.8688 3.7591 1.4625 H 0 0 0 0 0 0 4.0619 3.7100 -0.9977 H 0 0 0 0 0 0 2.9130 4.9960 -1.1899 H 0 0 0 0 0 0 3.3292 1.4757 -0.8894 H 0 0 0 0 0 0 1.0212 5.6997 -0.1461 H 0 0 0 0 0 0 -1.3384 6.2899 0.1963 H 0 0 0 0 0 0 -2.8906 1.4498 -1.1136 H 0 0 0 0 0 0 -2.4028 0.9891 0.5142 H 0 0 0 0 0 0 -4.3499 3.7178 -1.2944 H 0 0 0 0 0 0 -5.3218 4.1334 0.1366 H 0 0 0 0 0 0 -6.0924 1.9207 0.5643 H 0 0 0 0 0 0 -5.2736 1.0923 -0.7336 H 0 0 0 0 0 0 -4.8792 -0.4135 3.3114 H 0 0 0 0 0 0 -4.0319 1.0707 2.9381 H 0 0 0 0 0 0 -5.7893 1.0662 3.0714 H 0 0 0 0 0 0 -7.7313 0.4921 1.8561 H 0 0 0 0 0 0 -9.6051 -1.0475 1.4031 H 0 0 0 0 0 0 -9.2003 -3.2167 0.2622 H 0 0 0 0 0 0 -6.8989 -3.8506 -0.4261 H 0 0 0 0 0 0 -5.0027 -2.3334 0.0122 H 0 0 0 0 0 0 -4.0341 2.3399 0.4420 N 0 3 1 0 0 0 -3.8941 2.4848 1.4324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 55 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02126063 > 20_S_19_23_22_21 > 55_S_17_16_19_56 > 24.8689 > 9.03602e-05 > 1 > 20_S_19_23_22_21 > 55_S_17_16_19_56 > 20_S_19_23_22_21 > 55_S_17_16_19_56 > ZINC02126063-535 $$$$ ZINC02126066 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.4902 -5.0181 -6.9699 C 0 0 0 0 0 0 6.0068 -5.3128 -6.7213 C 0 0 0 0 0 0 5.4890 -4.6694 -5.4273 C 0 0 0 0 0 0 4.0014 -4.9703 -5.1787 C 0 0 0 0 0 0 3.4799 -4.3302 -3.8984 C 0 0 0 0 0 0 3.2914 -5.0628 -2.7833 C 0 0 0 0 0 0 2.7995 -4.4762 -1.5183 C 0 0 0 0 0 0 2.6308 -5.1398 -0.5011 O 0 0 0 0 0 0 2.5437 -3.1332 -1.5375 O 0 0 0 0 0 0 2.7083 -2.3453 -2.6554 C 0 0 0 0 0 0 3.1742 -2.8868 -3.8753 C 0 0 0 0 0 0 3.3168 -2.0399 -4.9975 C 0 0 0 0 0 0 3.0033 -0.6712 -4.9033 C 0 0 0 0 0 0 2.5315 -0.1315 -3.6936 C 0 0 0 0 0 0 2.3949 -0.9699 -2.5627 C 0 0 0 0 0 0 1.9104 -0.3859 -1.2472 C 0 0 0 0 0 0 1.3833 1.6414 -2.6345 C 0 0 0 0 0 0 2.2537 1.2155 -3.6359 O 0 0 0 0 0 0 1.3719 1.7059 -0.0587 C 0 0 0 0 0 0 1.8669 3.1459 0.2005 C 0 0 2 0 0 0 1.6197 3.7682 -0.6603 H 0 0 0 0 0 0 3.3931 3.2314 0.3951 C 0 0 0 0 0 0 1.1291 3.7402 1.3908 C 0 0 0 0 0 0 1.3513 3.2523 2.6994 C 0 0 0 0 0 0 0.6510 3.8013 3.7906 C 0 0 0 0 0 0 -0.2751 4.8404 3.5839 C 0 0 0 0 0 0 -0.4991 5.3329 2.2850 C 0 0 0 0 0 0 0.2000 4.7858 1.1920 C 0 0 0 0 0 0 7.8300 -5.4885 -7.8934 H 0 0 0 0 0 0 7.6736 -3.9469 -7.0587 H 0 0 0 0 0 0 8.1115 -5.3993 -6.1588 H 0 0 0 0 0 0 5.8591 -6.3931 -6.6808 H 0 0 0 0 0 0 5.4234 -4.9553 -7.5709 H 0 0 0 0 0 0 5.6575 -3.5934 -5.4705 H 0 0 0 0 0 0 6.0765 -5.0342 -4.5831 H 0 0 0 0 0 0 3.8883 -6.0529 -5.0992 H 0 0 0 0 0 0 3.3802 -4.6766 -6.0257 H 0 0 0 0 0 0 3.5084 -6.1212 -2.7773 H 0 0 0 0 0 0 3.6683 -2.4245 -5.9438 H 0 0 0 0 0 0 3.1224 -0.0361 -5.7708 H 0 0 0 0 0 0 2.5148 -0.7726 -0.4246 H 0 0 0 0 0 0 0.8830 -0.7163 -1.0837 H 0 0 0 0 0 0 0.3744 1.2618 -2.8140 H 0 0 0 0 0 0 1.3595 2.7315 -2.6538 H 0 0 0 0 0 0 1.6054 1.0950 0.8155 H 0 0 0 0 0 0 0.2845 1.6918 -0.1574 H 0 0 0 0 0 0 3.6911 4.2600 0.6081 H 0 0 0 0 0 0 3.7388 2.6211 1.2305 H 0 0 0 0 0 0 3.9446 2.9255 -0.4937 H 0 0 0 0 0 0 2.0612 2.4609 2.8893 H 0 0 0 0 0 0 0.8257 3.4310 4.7913 H 0 0 0 0 0 0 -0.8093 5.2645 4.4229 H 0 0 0 0 0 0 -1.2063 6.1362 2.1306 H 0 0 0 0 0 0 0.0134 5.1870 0.2060 H 0 0 0 0 0 0 1.9811 1.0913 -1.2631 N 0 3 1 0 0 0 2.9648 1.3218 -1.2373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 55 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02126066 > 20_R_19_23_22_21 > 55_S_17_16_19_56 > 24.8696 > 9.60237e-05 > 1 > 20_R_19_23_22_21 > 55_S_17_16_19_56 > 20_R_19_23_22_21 > 55_S_17_16_19_56 > ZINC02126066-536 $$$$ ZINC02128070 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.8395 6.9432 -1.8247 C 0 0 0 0 0 0 6.8939 6.1862 -3.1386 C 0 0 0 0 0 0 6.7586 6.2917 -0.6643 C 0 0 0 0 0 0 5.2798 6.6317 -0.5791 C 0 0 0 0 0 0 4.8242 7.9689 -0.7158 C 0 0 0 0 0 0 3.4440 8.2749 -0.6138 C 0 0 0 0 0 0 2.4976 7.2514 -0.3830 C 0 0 0 0 0 0 2.9715 5.9347 -0.2616 C 0 0 0 0 0 0 4.3225 5.6235 -0.3558 C 0 0 0 0 0 0 4.5503 4.2820 -0.2112 O 0 0 0 0 0 0 3.3322 3.6762 -0.0040 C 0 0 0 0 0 0 3.2294 2.3386 0.1431 C 0 0 0 0 0 0 2.0461 1.5027 0.4214 C 0 0 0 0 0 0 1.1011 1.8647 1.4038 C 0 0 0 0 0 0 -0.0099 1.0447 1.6567 C 0 0 0 0 0 0 -0.1762 -0.1544 0.9436 C 0 0 0 0 0 0 0.7647 -0.5488 -0.0405 C 0 0 0 0 0 0 1.8719 0.3043 -0.3128 C 0 0 0 0 0 0 2.8349 0.0107 -1.2570 O 0 0 0 0 0 0 2.3843 -0.4700 -2.5167 C 0 0 0 0 0 0 0.6622 -1.7400 -0.7309 O 0 0 0 0 0 0 -0.4145 -2.6172 -0.4321 C 0 0 0 0 0 0 2.2519 4.6872 -0.0348 C 0 0 0 0 0 0 1.0367 4.5457 0.0723 O 0 0 0 0 0 0 5.7246 8.9640 -0.9782 O 0 0 0 0 0 0 9.2957 5.9542 -1.7550 H 0 0 0 0 0 0 9.2425 7.4410 -2.7082 H 0 0 0 0 0 0 9.1518 7.5236 -0.9548 H 0 0 0 0 0 0 5.8066 6.2217 -3.2231 H 0 0 0 0 0 0 7.3011 6.6811 -4.0216 H 0 0 0 0 0 0 7.1995 5.1389 -3.1668 H 0 0 0 0 0 0 7.2360 6.7241 0.2167 H 0 0 0 0 0 0 6.9185 5.2132 -0.6130 H 0 0 0 0 0 0 3.0909 9.2917 -0.7188 H 0 0 0 0 0 0 1.4399 7.4655 -0.3055 H 0 0 0 0 0 0 4.1521 1.7787 0.1072 H 0 0 0 0 0 0 1.2212 2.7712 1.9781 H 0 0 0 0 0 0 -0.7321 1.3306 2.4079 H 0 0 0 0 0 0 -1.0364 -0.7604 1.1820 H 0 0 0 0 0 0 2.3588 -1.5597 -2.5325 H 0 0 0 0 0 0 1.3979 -0.0854 -2.7820 H 0 0 0 0 0 0 3.0806 -0.1515 -3.2920 H 0 0 0 0 0 0 -0.3330 -3.5091 -1.0532 H 0 0 0 0 0 0 -0.3904 -2.9399 0.6097 H 0 0 0 0 0 0 -1.3784 -2.1544 -0.6476 H 0 0 0 0 0 0 5.3398 9.8311 -0.8881 H 0 0 0 0 0 0 7.3631 6.8500 -1.8976 N 0 3 0 0 0 0 7.0017 7.8026 -1.9088 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 47 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02128070 > 54.2359 > 0.000103949 > 1 > ZINC02128070-537 $$$$ ZINC02128426 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.8869 3.0155 4.9214 C 0 0 0 0 0 0 -6.2188 2.0308 3.9544 C 0 0 0 0 0 0 -4.7240 2.3245 3.7565 C 0 0 0 0 0 0 -4.0548 1.3329 2.7854 C 0 0 0 0 0 0 -1.7232 1.4815 3.6426 C 0 0 0 0 0 0 -2.1395 1.0404 1.2451 C 0 0 0 0 0 0 -0.9181 1.7694 0.7082 C 0 0 0 0 0 0 -0.9249 3.1772 0.5247 C 0 0 0 0 0 0 0.2118 3.8424 0.0012 C 0 0 0 0 0 0 1.3737 3.1153 -0.3405 C 0 0 0 0 0 0 1.3603 1.7251 -0.1407 C 0 0 0 0 0 0 0.2509 1.0607 0.3681 C 0 0 0 0 0 0 0.4648 -0.2876 0.4714 O 0 0 0 0 0 0 1.7463 -0.5373 0.0351 C 0 0 0 0 0 0 2.2479 -1.7908 0.0012 C 0 0 0 0 0 0 3.6012 -2.2533 -0.3526 C 0 0 0 0 0 0 3.7275 -3.4013 -1.1791 C 0 0 0 0 0 0 4.9974 -3.8998 -1.5495 C 0 0 0 0 0 0 6.1296 -3.2257 -1.0692 C 0 0 0 0 0 0 6.0190 -2.1150 -0.2609 C 0 0 0 0 0 0 4.7693 -1.6014 0.1194 C 0 0 0 0 0 0 7.2568 -1.6652 0.0660 O 0 0 0 0 0 0 8.1608 -2.5266 -0.5787 C 0 0 0 0 0 0 7.4396 -3.5077 -1.2794 O 0 0 0 0 0 0 2.3891 0.7247 -0.3952 C 0 0 0 0 0 0 3.5040 0.9183 -0.8709 O 0 0 0 0 0 0 -2.0297 3.8996 0.8823 O 0 0 0 0 0 0 -7.9461 2.7833 5.0420 H 0 0 0 0 0 0 -6.4306 2.9776 5.9114 H 0 0 0 0 0 0 -6.8177 4.0421 4.5595 H 0 0 0 0 0 0 -6.7387 2.0704 2.9956 H 0 0 0 0 0 0 -6.3529 1.0164 4.3340 H 0 0 0 0 0 0 -4.2384 2.2960 4.7324 H 0 0 0 0 0 0 -4.6106 3.3435 3.3819 H 0 0 0 0 0 0 -4.6287 1.3426 1.8568 H 0 0 0 0 0 0 -4.1175 0.3142 3.1733 H 0 0 0 0 0 0 -0.7014 1.7723 3.3946 H 0 0 0 0 0 0 -2.0177 2.0888 4.4982 H 0 0 0 0 0 0 -1.7049 0.4372 3.9583 H 0 0 0 0 0 0 -2.8957 1.0861 0.4597 H 0 0 0 0 0 0 -1.9253 -0.0160 1.4158 H 0 0 0 0 0 0 0.2126 4.9146 -0.1403 H 0 0 0 0 0 0 2.2506 3.6055 -0.7423 H 0 0 0 0 0 0 1.5948 -2.5781 0.3469 H 0 0 0 0 0 0 2.8446 -3.9076 -1.5417 H 0 0 0 0 0 0 5.0994 -4.7701 -2.1810 H 0 0 0 0 0 0 4.7220 -0.7339 0.7595 H 0 0 0 0 0 0 8.8054 -3.0035 0.1607 H 0 0 0 0 0 0 8.7750 -1.9564 -1.2769 H 0 0 0 0 0 0 -1.9892 4.7984 0.5680 H 0 0 0 0 0 0 -2.6392 1.6781 2.4890 N 0 3 1 0 0 0 -2.6171 2.6663 2.2411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 51 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 6 51 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 25 26 2 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02128426 > 51_R_6_4_5_52 > 64.2224 > 5.473e-05 > 1 > 51_R_6_4_5_52 > 51_R_6_4_5_52 > ZINC02128426-538 $$$$ ZINC02130040 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.0364 1.1777 -0.9338 C 0 0 0 0 0 0 -0.4035 1.4451 0.4113 O 0 0 0 0 0 0 -1.6516 1.0582 0.8509 C 0 0 0 0 0 0 -2.6050 0.4058 0.0313 C 0 0 0 0 0 0 -3.8638 0.0362 0.5447 C 0 0 0 0 0 0 -4.1850 0.3206 1.8921 C 0 0 0 0 0 0 -3.2389 0.9721 2.7088 C 0 0 0 0 0 0 -1.9713 1.3442 2.1974 C 0 0 0 0 0 0 -1.0037 1.9813 2.9449 O 0 0 0 0 0 0 -1.2803 2.3046 4.2990 C 0 0 0 0 0 0 -5.5262 -0.0853 2.4885 C 0 0 0 0 0 0 -5.9931 -1.3342 0.4131 C 0 0 0 0 0 0 -4.8781 -0.6278 -0.3699 C 0 0 0 0 0 0 -7.8452 -0.8363 2.0095 C 0 0 0 0 0 0 -8.5690 0.4688 2.0602 C 0 0 0 0 0 0 -8.2665 1.5642 1.3644 N 0 0 0 0 0 0 -9.2134 2.5024 1.7674 C 0 0 0 0 0 0 -10.0284 1.9159 2.7055 C 0 0 0 0 0 0 -9.6204 0.6198 2.9002 O 0 0 0 0 0 0 -11.1687 2.4112 3.4709 C 0 0 0 0 0 0 -11.8511 1.5683 4.3775 C 0 0 0 0 0 0 -12.9506 2.0469 5.1167 C 0 0 0 0 0 0 -13.3811 3.3768 4.9575 C 0 0 0 0 0 0 -12.7104 4.2258 4.0582 C 0 0 0 0 0 0 -11.6113 3.7449 3.3200 C 0 0 0 0 0 0 -0.0386 0.1072 -1.1432 H 0 0 0 0 0 0 0.9753 1.5441 -1.1082 H 0 0 0 0 0 0 -0.6961 1.6878 -1.6368 H 0 0 0 0 0 0 -2.3836 0.1868 -1.0025 H 0 0 0 0 0 0 -3.4950 1.1790 3.7367 H 0 0 0 0 0 0 -0.4148 2.8081 4.7301 H 0 0 0 0 0 0 -2.1300 2.9833 4.3822 H 0 0 0 0 0 0 -1.4687 1.4094 4.8929 H 0 0 0 0 0 0 -5.3578 -0.9416 3.1443 H 0 0 0 0 0 0 -5.8990 0.7300 3.1120 H 0 0 0 0 0 0 -6.7736 -1.6434 -0.2843 H 0 0 0 0 0 0 -5.6087 -2.2408 0.8848 H 0 0 0 0 0 0 -5.2992 0.1394 -1.0224 H 0 0 0 0 0 0 -4.3710 -1.3424 -1.0213 H 0 0 0 0 0 0 -8.3953 -1.5117 1.3530 H 0 0 0 0 0 0 -7.7747 -1.2841 3.0019 H 0 0 0 0 0 0 -9.2336 3.5061 1.3648 H 0 0 0 0 0 0 -11.5388 0.5439 4.5145 H 0 0 0 0 0 0 -13.4661 1.3940 5.8066 H 0 0 0 0 0 0 -14.2251 3.7453 5.5237 H 0 0 0 0 0 0 -13.0411 5.2474 3.9348 H 0 0 0 0 0 0 -11.1139 4.4163 2.6359 H 0 0 0 0 0 0 -6.5333 -0.4267 1.4522 N 0 3 1 0 0 0 -6.7704 0.4580 1.0019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 48 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 48 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02130040 > 48_R_14_11_12_49 > 18.0233 > 6.80469e-05 > 1 > 48_R_14_11_12_49 > 48_R_14_11_12_49 > ZINC02130040-539 $$$$ ZINC02130595 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.4311 -1.1117 -0.6580 C 0 0 0 0 0 0 2.1844 -0.2684 -0.3988 C 0 0 0 0 0 0 0.9296 -0.7785 -0.4477 C 0 0 0 0 0 0 -0.2624 0.0786 -0.1579 C 0 0 0 0 0 0 -1.4160 -0.3441 -0.1662 O 0 0 0 0 0 0 -0.0142 1.3868 0.1317 O 0 0 0 0 0 0 1.2431 1.9423 0.1767 C 0 0 0 0 0 0 2.3892 1.1585 -0.0813 C 0 0 0 0 0 0 3.6681 1.7595 -0.0339 C 0 0 0 0 0 0 3.8076 3.1299 0.2630 C 0 0 0 0 0 0 2.6586 3.9076 0.5254 C 0 0 0 0 0 0 1.3758 3.3190 0.4883 C 0 0 0 0 0 0 0.1437 4.1688 0.7795 C 0 0 0 0 0 0 2.8037 5.2323 0.8364 O 0 0 0 0 0 0 5.1898 3.7666 0.2884 C 0 0 0 0 0 0 5.5541 3.6316 2.7389 C 0 0 0 0 0 0 6.4551 5.5546 1.4409 C 0 0 0 0 0 0 6.3584 6.5501 2.5808 C 0 0 0 0 0 0 5.3394 7.5278 2.5764 C 0 0 0 0 0 0 5.2350 8.4428 3.6415 C 0 0 0 0 0 0 6.1476 8.3860 4.7118 C 0 0 0 0 0 0 7.1685 7.4169 4.7166 C 0 0 0 0 0 0 7.2762 6.5004 3.6530 C 0 0 0 0 0 0 0.6349 -2.2405 -0.7756 C 0 0 0 0 0 0 3.9769 -0.7298 -1.5212 H 0 0 0 0 0 0 4.0900 -1.0924 0.2102 H 0 0 0 0 0 0 3.2119 -2.1593 -0.8578 H 0 0 0 0 0 0 4.5504 1.1723 -0.2405 H 0 0 0 0 0 0 -0.0803 4.8121 -0.0719 H 0 0 0 0 0 0 -0.7433 3.5666 0.9779 H 0 0 0 0 0 0 0.2969 4.7932 1.6597 H 0 0 0 0 0 0 1.9650 5.6840 0.8312 H 0 0 0 0 0 0 5.9741 3.0213 0.1453 H 0 0 0 0 0 0 5.2374 4.4435 -0.5665 H 0 0 0 0 0 0 6.4888 3.0705 2.7003 H 0 0 0 0 0 0 5.5431 4.2073 3.6653 H 0 0 0 0 0 0 4.7342 2.9154 2.8077 H 0 0 0 0 0 0 7.4463 5.0982 1.4122 H 0 0 0 0 0 0 6.3421 6.1123 0.5093 H 0 0 0 0 0 0 4.6333 7.5938 1.7602 H 0 0 0 0 0 0 4.4591 9.1963 3.6394 H 0 0 0 0 0 0 6.0698 9.0926 5.5270 H 0 0 0 0 0 0 7.8723 7.3841 5.5372 H 0 0 0 0 0 0 8.0720 5.7687 3.6734 H 0 0 0 0 0 0 1.1480 -2.5406 -1.6890 H 0 0 0 0 0 0 0.9695 -2.8827 0.0391 H 0 0 0 0 0 0 -0.4243 -2.4429 -0.9381 H 0 0 0 0 0 0 5.4058 4.5122 1.5516 N 0 3 1 0 0 0 4.5277 5.0165 1.6602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 48 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02130595 > 48_S_15_17_16_49 > 17.6695 > 6.49457e-05 > 1 > 48_S_15_17_16_49 > 48_S_15_17_16_49 > ZINC02130595-540 $$$$ ZINC02130784 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.1076 -5.6831 2.4213 C 0 0 0 0 0 0 5.2785 -4.4010 2.6286 C 0 0 0 0 0 0 7.0371 -2.8214 1.7663 C 0 0 0 0 0 0 7.4559 -2.3226 3.1597 C 0 0 0 0 0 0 5.1612 -3.4930 0.3007 C 0 0 0 0 0 0 3.6455 -3.4473 0.1870 C 0 0 0 0 0 0 2.8639 -4.6271 0.0854 C 0 0 0 0 0 0 1.4541 -4.5504 -0.0399 C 0 0 0 0 0 0 0.8018 -3.2974 -0.0619 C 0 0 0 0 0 0 1.5956 -2.1439 0.0456 C 0 0 0 0 0 0 2.9779 -2.2076 0.1682 C 0 0 0 0 0 0 3.5426 -0.9647 0.2709 O 0 0 0 0 0 0 2.5236 -0.0422 0.1876 C 0 0 0 0 0 0 2.7670 1.2840 0.2673 C 0 0 0 0 0 0 1.8420 2.4235 0.1371 C 0 0 0 0 0 0 0.8384 2.4792 -0.8691 C 0 0 0 0 0 0 -0.0333 3.5874 -0.9703 C 0 0 0 0 0 0 0.1272 4.6327 -0.0494 C 0 0 0 0 0 0 1.1009 4.5918 0.9247 C 0 0 0 0 0 0 1.9777 3.5023 1.0451 C 0 0 0 0 0 0 1.0423 5.7207 1.6751 O 0 0 0 0 0 0 -0.0112 6.4825 1.1402 C 0 0 0 0 0 0 -0.5747 5.7885 0.0566 O 0 0 0 0 0 0 1.2210 -0.7357 0.0598 C 0 0 0 0 0 0 0.0851 -0.2733 0.0125 O 0 0 0 0 0 0 3.4733 -5.8464 0.1274 O 0 0 0 0 0 0 5.7756 -6.4596 3.1121 H 0 0 0 0 0 0 5.9964 -6.0920 1.4168 H 0 0 0 0 0 0 7.1698 -5.5296 2.6121 H 0 0 0 0 0 0 5.3968 -4.0637 3.6588 H 0 0 0 0 0 0 4.2188 -4.6432 2.5422 H 0 0 0 0 0 0 7.7122 -3.6088 1.4272 H 0 0 0 0 0 0 7.1723 -1.9931 1.0682 H 0 0 0 0 0 0 8.4600 -1.8966 3.1239 H 0 0 0 0 0 0 6.7902 -1.5424 3.5313 H 0 0 0 0 0 0 7.4864 -3.1256 3.8970 H 0 0 0 0 0 0 5.5603 -4.4210 -0.1097 H 0 0 0 0 0 0 5.5468 -2.7016 -0.3441 H 0 0 0 0 0 0 0.8559 -5.4481 -0.1171 H 0 0 0 0 0 0 -0.2733 -3.2213 -0.1566 H 0 0 0 0 0 0 3.8006 1.5761 0.3765 H 0 0 0 0 0 0 0.7280 1.6743 -1.5805 H 0 0 0 0 0 0 -0.7993 3.6326 -1.7304 H 0 0 0 0 0 0 2.7292 3.4999 1.8202 H 0 0 0 0 0 0 0.3682 7.4468 0.7996 H 0 0 0 0 0 0 -0.7719 6.6456 1.9049 H 0 0 0 0 0 0 2.8914 -6.5708 -0.0716 H 0 0 0 0 0 0 5.6213 -3.2813 1.6999 N 0 3 0 0 0 0 5.0694 -2.4946 2.0141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 48 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 48 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02130784 > 70.9665 > 9.36284e-05 > 1 > ZINC02130784-541 $$$$ ZINC02130878 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.8225 -1.9554 -0.8701 C 0 0 0 0 0 0 0.9401 -0.4724 -0.5559 C 0 0 0 0 0 0 -0.1324 0.3405 -0.5970 C 0 0 0 0 0 0 -0.0458 1.7858 -0.2967 C 0 0 0 0 0 0 -1.0269 2.5215 -0.3312 O 0 0 0 0 0 0 1.1955 2.2571 0.0262 O 0 0 0 0 0 0 2.3249 1.4670 0.0831 C 0 0 0 0 0 0 2.2572 0.0827 -0.2007 C 0 0 0 0 0 0 3.4278 -0.7047 -0.1400 C 0 0 0 0 0 0 4.6654 -0.1203 0.1956 C 0 0 0 0 0 0 4.7305 1.2613 0.4829 C 0 0 0 0 0 0 3.5652 2.0578 0.4328 C 0 0 0 0 0 0 3.6508 3.5462 0.7516 C 0 0 0 0 0 0 5.9320 1.8158 0.8316 O 0 0 0 0 0 0 5.9240 -0.9749 0.2363 C 0 0 0 0 0 0 5.9380 -1.3978 2.6810 C 0 0 0 0 0 0 8.0803 -1.1533 1.4380 C 0 0 0 0 0 0 8.8548 -0.5756 2.6068 C 0 0 0 0 0 0 9.1645 0.8019 2.6335 C 0 0 0 0 0 0 9.8679 1.3459 3.7252 C 0 0 0 0 0 0 10.2657 0.5171 4.7912 C 0 0 0 0 0 0 9.9643 -0.8576 4.7652 C 0 0 0 0 0 0 9.2613 -1.4052 3.6750 C 0 0 0 0 0 0 1.4444 -2.2192 -1.7261 H 0 0 0 0 0 0 1.1259 -2.5580 -0.0136 H 0 0 0 0 0 0 -0.2053 -2.2271 -1.1155 H 0 0 0 0 0 0 -1.1086 -0.0432 -0.8558 H 0 0 0 0 0 0 3.3785 -1.7598 -0.3656 H 0 0 0 0 0 0 4.2314 3.7197 1.6577 H 0 0 0 0 0 0 4.1204 4.0823 -0.0736 H 0 0 0 0 0 0 2.6719 3.9960 0.9195 H 0 0 0 0 0 0 5.8847 2.7672 0.8421 H 0 0 0 0 0 0 5.6948 -2.0288 0.0699 H 0 0 0 0 0 0 6.5481 -0.6514 -0.5986 H 0 0 0 0 0 0 5.9420 -2.4872 2.6241 H 0 0 0 0 0 0 6.4027 -1.1065 3.6239 H 0 0 0 0 0 0 4.8996 -1.0673 2.7305 H 0 0 0 0 0 0 8.2031 -2.2371 1.3937 H 0 0 0 0 0 0 8.5214 -0.7524 0.5234 H 0 0 0 0 0 0 8.8752 1.4544 1.8212 H 0 0 0 0 0 0 10.1113 2.3995 3.7470 H 0 0 0 0 0 0 10.8105 0.9350 5.6270 H 0 0 0 0 0 0 10.2805 -1.4911 5.5830 H 0 0 0 0 0 0 9.0462 -2.4649 3.6720 H 0 0 0 0 0 0 6.6433 -0.7958 1.5203 N 0 3 1 0 0 0 6.6179 0.2146 1.6453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 45 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02130878 > 45_S_15_17_16_46 > 12.259 > 9.80042e-05 > 1 > 45_S_15_17_16_46 > 45_S_15_17_16_46 > ZINC02130878-542 $$$$ ZINC02131252 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.6372 -2.6841 -0.1483 C 0 0 0 0 0 0 0.4587 -1.8440 -0.4819 O 0 0 0 0 0 0 0.5858 -0.6266 0.1568 C 0 0 0 0 0 0 -0.3481 -0.1699 1.1205 C 0 0 0 0 0 0 -0.1571 1.0550 1.7816 C 0 0 0 0 0 0 0.9718 1.8391 1.4967 C 0 0 0 0 0 0 1.9105 1.4148 0.5334 C 0 0 0 0 0 0 1.7117 0.1898 -0.1490 C 0 0 0 0 0 0 2.6698 -0.1649 -1.0770 O 0 0 0 0 0 0 2.2111 -0.6898 -2.3160 C 0 0 0 0 0 0 3.1122 2.2121 0.2225 C 0 0 0 0 0 0 3.2444 3.5396 0.0185 C 0 0 0 0 0 0 2.1866 4.5716 -0.0580 C 0 0 0 0 0 0 0.9683 4.4613 0.0509 O 0 0 0 0 0 0 2.9334 5.7921 -0.3375 C 0 0 0 0 0 0 2.4887 7.1123 -0.5177 C 0 0 0 0 0 0 3.4575 8.1036 -0.7917 C 0 0 0 0 0 0 4.8307 7.7633 -0.8773 C 0 0 0 0 0 0 5.2567 6.4239 -0.6804 C 0 0 0 0 0 0 4.2774 5.4477 -0.4149 C 0 0 0 0 0 0 4.4757 4.1091 -0.2119 O 0 0 0 0 0 0 6.7275 6.0475 -0.7501 C 0 0 0 0 0 0 6.8670 5.8292 -3.2218 C 0 0 0 0 0 0 7.4143 6.4882 -4.5001 C 0 0 0 0 0 0 8.9465 6.5756 -4.4669 C 0 0 0 0 0 0 9.4094 7.2894 -3.1891 C 0 0 0 0 0 0 8.8264 6.6166 -1.9335 C 0 0 0 0 0 0 5.7529 8.7258 -1.1825 O 0 0 0 0 0 0 -0.6219 -2.9619 0.9065 H 0 0 0 0 0 0 -1.5906 -2.2104 -0.3862 H 0 0 0 0 0 0 -0.5739 -3.6035 -0.7302 H 0 0 0 0 0 0 -1.2217 -0.7463 1.3823 H 0 0 0 0 0 0 -0.8743 1.3886 2.5178 H 0 0 0 0 0 0 1.1105 2.7668 2.0318 H 0 0 0 0 0 0 2.1622 -1.7784 -2.2848 H 0 0 0 0 0 0 1.2338 -0.2959 -2.6004 H 0 0 0 0 0 0 2.9156 -0.4202 -3.1024 H 0 0 0 0 0 0 4.0225 1.6312 0.2126 H 0 0 0 0 0 0 1.4358 7.3526 -0.4521 H 0 0 0 0 0 0 3.1269 9.1222 -0.9425 H 0 0 0 0 0 0 7.2133 6.5050 0.1133 H 0 0 0 0 0 0 6.8642 4.9689 -0.6555 H 0 0 0 0 0 0 7.1756 4.7828 -3.1796 H 0 0 0 0 0 0 5.7764 5.8303 -3.2618 H 0 0 0 0 0 0 6.9899 7.4873 -4.6158 H 0 0 0 0 0 0 7.0952 5.9221 -5.3772 H 0 0 0 0 0 0 9.3131 7.1051 -5.3484 H 0 0 0 0 0 0 9.3782 5.5739 -4.5119 H 0 0 0 0 0 0 9.1099 8.3385 -3.2241 H 0 0 0 0 0 0 10.5000 7.2891 -3.1401 H 0 0 0 0 0 0 9.1291 7.1839 -1.0515 H 0 0 0 0 0 0 9.2404 5.6128 -1.8201 H 0 0 0 0 0 0 5.3870 9.6043 -1.1346 H 0 0 0 0 0 0 7.3435 6.5417 -2.0046 N 0 3 0 0 0 0 6.9979 7.4976 -2.0589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 54 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02131252 > 67.1786 > 0.000123882 > 1 > ZINC02131252-543 $$$$ ZINC02131929 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 7.6781 -2.9604 5.7967 C 0 0 0 0 0 0 7.3747 -3.4381 4.3693 C 0 0 0 0 0 0 7.5459 -2.3054 3.3437 C 0 0 0 0 0 0 7.2060 -2.7817 1.9206 C 0 0 0 0 0 0 5.6358 -4.4591 2.8154 C 0 0 0 0 0 0 5.9553 -4.0184 4.2553 C 0 0 0 0 0 0 5.4419 -3.6890 0.4587 C 0 0 0 0 0 0 3.9420 -3.8919 0.3164 C 0 0 0 0 0 0 3.3586 -5.1852 0.3227 C 0 0 0 0 0 0 1.9590 -5.3464 0.1667 C 0 0 0 0 0 0 1.1199 -4.2210 0.0070 C 0 0 0 0 0 0 1.7195 -2.9509 0.0106 C 0 0 0 0 0 0 3.0901 -2.7816 0.1615 C 0 0 0 0 0 0 3.4495 -1.4607 0.1462 O 0 0 0 0 0 0 2.3016 -0.7245 -0.0453 C 0 0 0 0 0 0 2.3315 0.6249 -0.0952 C 0 0 0 0 0 0 1.2439 1.5848 -0.3536 C 0 0 0 0 0 0 0.2762 1.3829 -1.3761 C 0 0 0 0 0 0 -0.7548 2.3233 -1.6016 C 0 0 0 0 0 0 -0.7892 3.4647 -0.7876 C 0 0 0 0 0 0 0.1477 3.6733 0.2010 C 0 0 0 0 0 0 1.1802 2.7539 0.4438 C 0 0 0 0 0 0 -0.1108 4.8456 0.8335 O 0 0 0 0 0 0 -1.2532 5.3749 0.2084 C 0 0 0 0 0 0 -1.6665 4.4989 -0.8091 O 0 0 0 0 0 0 1.1287 -1.6256 -0.1235 C 0 0 0 0 0 0 -0.0636 -1.3569 -0.2362 O 0 0 0 0 0 0 4.1509 -6.2811 0.5028 O 0 0 0 0 0 0 7.0016 -2.1646 6.1117 H 0 0 0 0 0 0 7.5832 -3.7756 6.5157 H 0 0 0 0 0 0 8.6965 -2.5775 5.8785 H 0 0 0 0 0 0 8.0893 -4.2291 4.1313 H 0 0 0 0 0 0 8.5730 -1.9359 3.3694 H 0 0 0 0 0 0 6.9149 -1.4567 3.6145 H 0 0 0 0 0 0 7.9271 -3.5361 1.5988 H 0 0 0 0 0 0 7.3038 -1.9410 1.2313 H 0 0 0 0 0 0 4.6056 -4.8154 2.7873 H 0 0 0 0 0 0 6.2647 -5.3057 2.5325 H 0 0 0 0 0 0 5.8492 -4.8715 4.9284 H 0 0 0 0 0 0 5.2225 -3.2813 4.5890 H 0 0 0 0 0 0 5.9882 -4.5703 0.1180 H 0 0 0 0 0 0 5.7257 -2.8820 -0.2190 H 0 0 0 0 0 0 1.5112 -6.3308 0.1719 H 0 0 0 0 0 0 0.0497 -4.3261 -0.1124 H 0 0 0 0 0 0 3.3027 1.0867 0.0007 H 0 0 0 0 0 0 0.3158 0.5059 -2.0049 H 0 0 0 0 0 0 -1.4941 2.1726 -2.3745 H 0 0 0 0 0 0 1.8980 2.9457 1.2271 H 0 0 0 0 0 0 -1.0191 6.3499 -0.2210 H 0 0 0 0 0 0 -2.0538 5.4878 0.9407 H 0 0 0 0 0 0 3.6985 -7.1044 0.3580 H 0 0 0 0 0 0 5.8299 -3.3414 1.8496 N 0 3 0 0 0 0 5.2014 -2.6023 2.1314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 7 52 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 26 27 2 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02131929 > 74.6632 > 7.68138e-05 > 1 > ZINC02131929-544 $$$$ ZINC02132775 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.9264 -6.3719 9.9496 C 0 0 0 0 0 0 3.8142 -4.9689 9.9061 C 0 0 0 0 0 0 2.7505 -4.3681 9.2051 C 0 0 0 0 0 0 1.7931 -5.1693 8.5472 C 0 0 0 0 0 0 1.9119 -6.5748 8.5884 C 0 0 0 0 0 0 2.9761 -7.1746 9.2897 C 0 0 0 0 0 0 0.6510 -4.5241 7.7901 C 0 0 0 0 0 0 1.1499 -4.2673 6.0632 S 0 0 0 0 0 0 -0.3385 -3.4829 5.3892 C 0 0 0 0 0 0 -0.1341 -3.1623 3.8999 C 0 0 1 0 0 0 0.0334 -4.0970 3.3607 H 0 0 0 0 0 0 -1.2913 -2.3769 3.2562 C 0 0 0 0 0 0 -0.8159 -2.6569 0.8166 C 0 0 0 0 0 0 -0.1058 -1.9985 -0.3893 C 0 0 1 0 0 0 -0.2394 -2.6575 -1.2497 H 0 0 0 0 0 0 -0.7254 -0.6397 -0.7152 C 0 0 0 0 0 0 -0.5640 0.2286 0.5339 C 0 0 1 0 0 0 -0.9911 1.2104 0.3183 H 0 0 0 0 0 0 -1.3399 -0.4133 1.7050 C 0 0 0 0 0 0 0.9107 0.4189 0.8967 C 0 0 0 0 0 0 1.3455 1.5548 1.4743 C 0 0 0 0 0 0 2.7320 1.6701 1.8532 C 0 0 0 0 0 0 3.5789 0.6450 1.6494 C 0 0 0 0 0 0 3.1386 -0.5993 1.0209 C 0 0 0 0 0 0 3.9039 -1.5445 0.8408 O 0 0 0 0 0 0 1.8226 -0.6511 0.6364 N 0 0 0 0 0 0 1.4096 -1.8300 -0.1645 C 0 0 0 0 0 0 1.0285 -2.3617 3.7592 O 0 0 0 0 0 0 4.7429 -6.8326 10.4873 H 0 0 0 0 0 0 4.5463 -4.3546 10.4106 H 0 0 0 0 0 0 2.6762 -3.2908 9.1741 H 0 0 0 0 0 0 1.1909 -7.1993 8.0812 H 0 0 0 0 0 0 3.0656 -8.2511 9.3213 H 0 0 0 0 0 0 0.3900 -3.5707 8.2509 H 0 0 0 0 0 0 -0.2327 -5.1619 7.8345 H 0 0 0 0 0 0 -0.5449 -2.5765 5.9610 H 0 0 0 0 0 0 -1.1890 -4.1527 5.5263 H 0 0 0 0 0 0 -1.6021 -1.5910 3.9471 H 0 0 0 0 0 0 -2.1662 -3.0062 3.0839 H 0 0 0 0 0 0 -0.3350 -3.6078 1.0509 H 0 0 0 0 0 0 -1.8498 -2.8886 0.5541 H 0 0 0 0 0 0 -1.7772 -0.7431 -0.9881 H 0 0 0 0 0 0 -0.2273 -0.1810 -1.5722 H 0 0 0 0 0 0 -1.2512 0.2260 2.5854 H 0 0 0 0 0 0 -2.4039 -0.4806 1.4705 H 0 0 0 0 0 0 0.6683 2.3738 1.6784 H 0 0 0 0 0 0 3.0943 2.5815 2.3088 H 0 0 0 0 0 0 4.6158 0.7387 1.9385 H 0 0 0 0 0 0 1.8103 -2.7512 0.2650 H 0 0 0 0 0 0 1.8947 -1.7302 -1.1381 H 0 0 0 0 0 0 1.7099 -2.7560 4.3046 H 0 0 0 0 0 0 -0.7978 -1.7620 2.0023 N 0 3 1 0 0 0 0.1825 -1.6247 2.2501 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 28 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02132775 > 10_R_28_9_12_11 > 14_S_13_27_16_15 > 17_S_20_19_16_18 > 52_S_12_19_13_53 > 56.1273 > 8.47298e-05 > 1 > 10_R_28_9_12_11 > 14_S_13_27_16_15 > 17_S_20_19_16_18 > 52_S_12_19_13_53 > 10_R_28_9_12_11 > 14_S_13_27_16_15 > 17_S_20_19_16_18 > 52_S_12_19_13_53 > ZINC02132775-545 $$$$ ZINC02132776 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.9895 -6.6188 3.1043 C 0 0 0 0 0 0 3.6648 -6.6202 2.6268 C 0 0 0 0 0 0 2.9558 -5.4085 2.5111 C 0 0 0 0 0 0 3.5712 -4.1904 2.8699 C 0 0 0 0 0 0 4.8970 -4.1935 3.3531 C 0 0 0 0 0 0 5.6049 -5.4058 3.4685 C 0 0 0 0 0 0 2.8082 -2.8876 2.7492 C 0 0 0 0 0 0 1.9239 -2.5691 4.3027 S 0 0 0 0 0 0 1.1228 -0.9879 3.9241 C 0 0 0 0 0 0 0.3175 -0.5052 5.1409 C 0 0 2 0 0 0 -0.4588 -1.2410 5.3609 H 0 0 0 0 0 0 -0.3056 0.8928 4.9761 C 0 0 0 0 0 0 -0.4446 2.8686 6.5052 C 0 0 0 0 0 0 -0.6530 3.2775 7.9830 C 0 0 1 0 0 0 -0.5872 4.3663 8.0352 H 0 0 0 0 0 0 -2.0318 2.8479 8.4838 C 0 0 0 0 0 0 -2.0978 1.3263 8.3401 C 0 0 1 0 0 0 -3.0731 0.9961 8.7045 H 0 0 0 0 0 0 -1.9622 0.9513 6.8488 C 0 0 0 0 0 0 -1.0172 0.6353 9.1748 C 0 0 0 0 0 0 -1.2255 -0.5798 9.7162 C 0 0 0 0 0 0 -0.1605 -1.2208 10.4468 C 0 0 0 0 0 0 1.0355 -0.6179 10.5719 C 0 0 0 0 0 0 1.2909 0.7035 10.0012 C 0 0 0 0 0 0 2.3835 1.2576 10.1050 O 0 0 0 0 0 0 0.2396 1.2946 9.3471 N 0 0 0 0 0 0 0.4301 2.7021 8.9169 C 0 0 0 0 0 0 1.1841 -0.4351 6.2616 O 0 0 0 0 0 0 5.5332 -7.5487 3.1927 H 0 0 0 0 0 0 3.1932 -7.5524 2.3503 H 0 0 0 0 0 0 1.9384 -5.4208 2.1480 H 0 0 0 0 0 0 5.3769 -3.2689 3.6392 H 0 0 0 0 0 0 6.6208 -5.4069 3.8372 H 0 0 0 0 0 0 3.4983 -2.0704 2.5358 H 0 0 0 0 0 0 2.1019 -2.9444 1.9200 H 0 0 0 0 0 0 1.8915 -0.2632 3.6499 H 0 0 0 0 0 0 0.4733 -1.1145 3.0564 H 0 0 0 0 0 0 0.4350 1.5498 4.5162 H 0 0 0 0 0 0 -1.1696 0.8793 4.3093 H 0 0 0 0 0 0 0.5619 3.1472 6.1873 H 0 0 0 0 0 0 -1.1378 3.4182 5.8656 H 0 0 0 0 0 0 -2.8255 3.3313 7.9110 H 0 0 0 0 0 0 -2.1771 3.1449 9.5247 H 0 0 0 0 0 0 -2.7752 1.3927 6.2693 H 0 0 0 0 0 0 -2.0531 -0.1305 6.7403 H 0 0 0 0 0 0 -2.1709 -1.0921 9.5949 H 0 0 0 0 0 0 -0.3193 -2.1931 10.8929 H 0 0 0 0 0 0 1.8289 -1.1061 11.1194 H 0 0 0 0 0 0 1.4095 2.8374 8.4520 H 0 0 0 0 0 0 0.4572 3.3047 9.8275 H 0 0 0 0 0 0 1.7249 -1.2252 6.2491 H 0 0 0 0 0 0 -0.6535 1.4104 6.3195 N 0 3 1 0 0 0 0.0597 0.9400 6.8776 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 28 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02132776 > 10_S_28_9_12_11 > 14_S_13_27_16_15 > 17_S_20_19_16_18 > 52_S_12_19_13_53 > 56.0518 > 9.70652e-05 > 1 > 10_S_28_9_12_11 > 14_S_13_27_16_15 > 17_S_20_19_16_18 > 52_S_12_19_13_53 > 10_S_28_9_12_11 > 14_S_13_27_16_15 > 17_S_20_19_16_18 > 52_S_12_19_13_53 > ZINC02132776-546 $$$$ ZINC02133600 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -8.0466 -3.3726 3.3993 C 0 0 0 0 0 0 -7.8623 -1.8487 3.3637 C 0 0 2 0 0 0 -6.8200 -1.6455 3.6181 H 0 0 0 0 0 0 -8.7536 -1.1571 4.4085 C 0 0 0 0 0 0 -8.5790 0.3651 4.3380 C 0 0 0 0 0 0 -8.8322 0.8915 2.9151 C 0 0 0 0 0 0 -8.1442 -1.2770 1.9586 C 0 0 0 0 0 0 -8.0989 0.7402 0.5444 C 0 0 0 0 0 0 -7.5414 2.1496 0.4269 C 0 0 0 0 0 0 -8.3813 3.2922 0.4709 C 0 0 0 0 0 0 -7.8366 4.5940 0.3373 C 0 0 0 0 0 0 -6.4465 4.7763 0.1626 C 0 0 0 0 0 0 -5.6346 3.6308 0.1288 C 0 0 0 0 0 0 -6.1581 2.3503 0.2576 C 0 0 0 0 0 0 -5.1842 1.3895 0.2070 O 0 0 0 0 0 0 -3.9820 2.0325 0.0135 C 0 0 0 0 0 0 -2.8220 1.3454 -0.0681 C 0 0 0 0 0 0 -1.4554 1.8275 -0.3343 C 0 0 0 0 0 0 -1.1701 2.7930 -1.3389 C 0 0 0 0 0 0 0.1523 3.2347 -1.5725 C 0 0 0 0 0 0 1.1745 2.6857 -0.7850 C 0 0 0 0 0 0 0.9097 1.7445 0.1860 C 0 0 0 0 0 0 -0.3948 1.2909 0.4364 C 0 0 0 0 0 0 2.0664 1.3798 0.7944 O 0 0 0 0 0 0 3.0798 2.1295 0.1723 C 0 0 0 0 0 0 2.5059 2.9428 -0.8189 O 0 0 0 0 0 0 -4.1919 3.4980 -0.0281 C 0 0 0 0 0 0 -3.3739 4.4073 -0.1312 O 0 0 0 0 0 0 -9.7224 3.1357 0.6658 O 0 0 0 0 0 0 -9.0711 -3.6627 3.1612 H 0 0 0 0 0 0 -7.3874 -3.8728 2.6883 H 0 0 0 0 0 0 -7.8159 -3.7742 4.3875 H 0 0 0 0 0 0 -8.5075 -1.5112 5.4116 H 0 0 0 0 0 0 -9.8011 -1.4168 4.2431 H 0 0 0 0 0 0 -7.5738 0.6370 4.6652 H 0 0 0 0 0 0 -9.2631 0.8473 5.0390 H 0 0 0 0 0 0 -8.6429 1.9654 2.9080 H 0 0 0 0 0 0 -9.8820 0.7594 2.6455 H 0 0 0 0 0 0 -9.1597 -1.5296 1.6460 H 0 0 0 0 0 0 -7.4698 -1.7467 1.2399 H 0 0 0 0 0 0 -9.1400 0.7044 0.2187 H 0 0 0 0 0 0 -7.5457 0.1139 -0.1576 H 0 0 0 0 0 0 -8.4741 5.4669 0.3713 H 0 0 0 0 0 0 -6.0141 5.7628 0.0599 H 0 0 0 0 0 0 -2.8954 0.2706 0.0042 H 0 0 0 0 0 0 -1.9620 3.2034 -1.9475 H 0 0 0 0 0 0 0.3735 3.9703 -2.3317 H 0 0 0 0 0 0 -0.5695 0.5535 1.2054 H 0 0 0 0 0 0 3.8081 1.4570 -0.2828 H 0 0 0 0 0 0 3.5815 2.7545 0.9124 H 0 0 0 0 0 0 -10.2196 3.9369 0.5458 H 0 0 0 0 0 0 -7.9651 0.1992 1.9209 N 0 3 1 0 0 0 -7.0095 0.3798 2.1938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 52 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 52 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 27 28 2 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02133600 > 2_R_7_4_1_3 > 52_S_8_7_6_53 > 73.6752 > 7.30042e-05 > 1 > 2_R_7_4_1_3 > 52_S_8_7_6_53 > 2_R_7_4_1_3 > 52_S_8_7_6_53 > ZINC02133600-547 $$$$ ZINC02137370 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -4.7474 5.0181 -1.5757 C 0 0 0 0 0 0 -7.0844 4.3676 -2.0155 C 0 0 0 0 0 0 -8.0410 3.1751 -2.0807 C 0 0 0 0 0 0 -8.2179 2.5867 -0.7006 C 0 0 0 0 0 0 -9.4575 2.0098 -0.3466 C 0 0 0 0 0 0 -9.6096 1.5384 0.9627 C 0 0 0 0 0 0 -8.5978 1.6367 1.8966 C 0 0 0 0 0 0 -7.3416 2.2082 1.5744 C 0 0 0 0 0 0 -7.1513 2.6627 0.2395 C 0 0 0 0 0 0 -5.7832 3.2379 -0.1661 C 0 0 1 0 0 0 -5.5598 3.9858 0.5972 H 0 0 0 0 0 0 -4.6769 2.1442 -0.1025 C 0 0 0 0 0 0 -4.7711 1.0955 -1.2135 C 0 0 0 0 0 0 -4.9853 1.4982 -2.3603 O 0 0 0 0 0 0 -4.5954 -0.3209 -0.8605 C 0 0 0 0 0 0 -4.6799 -1.2887 -1.7922 C 0 0 0 0 0 0 -4.5233 -2.7252 -1.5317 C 0 0 0 0 0 0 -4.2673 -3.3243 -0.3248 C 0 0 0 0 0 0 -4.1997 -4.6932 -0.5373 N 0 0 0 0 0 0 -4.0191 -5.3674 0.1925 H 0 0 0 0 0 0 -4.4086 -5.0018 -1.8693 C 0 0 0 0 0 0 -4.6187 -3.7548 -2.5298 C 0 0 0 0 0 0 -4.8588 -3.7910 -3.9240 C 0 0 0 0 0 0 -4.8883 -5.0139 -4.6265 C 0 0 0 0 0 0 -4.6777 -6.2297 -3.9477 C 0 0 0 0 0 0 -4.4363 -6.2247 -2.5613 C 0 0 0 0 0 0 -6.2900 2.3594 2.4561 O 0 0 0 0 0 0 -6.4703 1.9723 3.8122 C 0 0 0 0 0 0 -9.0407 1.1132 3.0713 O 0 0 0 0 0 0 -10.3583 0.6829 2.8470 C 0 0 0 0 0 0 -10.7030 0.9601 1.5174 O 0 0 0 0 0 0 -3.7597 4.6511 -1.2938 H 0 0 0 0 0 0 -4.6700 5.4021 -2.5942 H 0 0 0 0 0 0 -4.9997 5.8520 -0.9185 H 0 0 0 0 0 0 -6.9699 4.7906 -3.0149 H 0 0 0 0 0 0 -7.5016 5.1529 -1.3819 H 0 0 0 0 0 0 -7.6690 2.4034 -2.7574 H 0 0 0 0 0 0 -9.0082 3.4966 -2.4721 H 0 0 0 0 0 0 -10.2782 1.9372 -1.0468 H 0 0 0 0 0 0 -4.6855 1.6389 0.8625 H 0 0 0 0 0 0 -3.6929 2.6056 -0.1806 H 0 0 0 0 0 0 -4.3979 -0.5677 0.1718 H 0 0 0 0 0 0 -4.8777 -1.0226 -2.8219 H 0 0 0 0 0 0 -4.1272 -2.9045 0.6612 H 0 0 0 0 0 0 -5.0210 -2.8686 -4.4588 H 0 0 0 0 0 0 -5.0727 -5.0214 -5.6922 H 0 0 0 0 0 0 -4.7009 -7.1644 -4.4915 H 0 0 0 0 0 0 -4.2741 -7.1557 -2.0394 H 0 0 0 0 0 0 -5.5624 2.1935 4.3732 H 0 0 0 0 0 0 -7.2858 2.5235 4.2826 H 0 0 0 0 0 0 -6.6544 0.9009 3.9012 H 0 0 0 0 0 0 -11.0384 1.2078 3.5198 H 0 0 0 0 0 0 -10.4329 -0.3903 3.0292 H 0 0 0 0 0 0 -5.7643 3.9424 -1.4920 N 0 3 2 0 0 0 -5.4695 3.2066 -2.1347 H 0 0 0 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 54 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02137370 > 10_R_54_9_12_11 > 54_R_10_2_1_55 > 37.5524 > 6.99322e-05 > 1 > 10_R_54_9_12_11 > 54_R_10_2_1_55 > 10_R_54_9_12_11 > 54_R_10_2_1_55 > ZINC02137370-548 $$$$ ZINC02137797 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -1.5506 8.9089 -0.4686 C 0 0 0 0 0 0 -1.0671 8.1347 -1.7131 C 0 0 2 0 0 0 -0.0883 7.7079 -1.4836 H 0 0 0 0 0 0 -0.8933 9.1316 -2.8813 C 0 0 0 0 0 0 -0.4193 8.4428 -4.1652 C 0 0 0 0 0 0 -1.3809 7.3091 -4.5278 C 0 0 0 0 0 0 -1.5274 6.3276 -3.3558 C 0 0 0 0 0 0 -2.2947 6.0427 -1.0266 C 0 0 0 0 0 0 -3.5077 5.1961 -1.3793 C 0 0 0 0 0 0 -4.7230 5.7971 -1.8001 C 0 0 0 0 0 0 -5.8538 5.0000 -2.1069 C 0 0 0 0 0 0 -5.7878 3.5926 -2.0044 C 0 0 0 0 0 0 -4.5726 3.0208 -1.5934 C 0 0 0 0 0 0 -3.4572 3.7914 -1.2882 C 0 0 0 0 0 0 -2.3893 3.0206 -0.9140 O 0 0 0 0 0 0 -2.7973 1.7063 -0.9457 C 0 0 0 0 0 0 -1.9549 0.6986 -0.6311 C 0 0 0 0 0 0 -2.2148 -0.7481 -0.5302 C 0 0 0 0 0 0 -1.2593 -1.6452 -1.0774 C 0 0 0 0 0 0 -1.4465 -3.0447 -1.0087 C 0 0 0 0 0 0 -2.6056 -3.5188 -0.3773 C 0 0 0 0 0 0 -3.5358 -2.6579 0.1636 C 0 0 0 0 0 0 -3.3720 -1.2650 0.1070 C 0 0 0 0 0 0 -4.5484 -3.3718 0.7171 O 0 0 0 0 0 0 -4.2306 -4.7228 0.4972 C 0 0 0 0 0 0 -3.0046 -4.8008 -0.1845 O 0 0 0 0 0 0 -4.2036 1.6242 -1.4006 C 0 0 0 0 0 0 -4.9068 0.6402 -1.6103 O 0 0 0 0 0 0 -4.7917 7.1560 -1.9376 O 0 0 0 0 0 0 -1.4609 8.3303 0.4508 H 0 0 0 0 0 0 -0.9462 9.8039 -0.3107 H 0 0 0 0 0 0 -2.5866 9.2365 -0.5688 H 0 0 0 0 0 0 -1.8337 9.6514 -3.0749 H 0 0 0 0 0 0 -0.1745 9.9071 -2.6089 H 0 0 0 0 0 0 -0.3623 9.1650 -4.9818 H 0 0 0 0 0 0 0.5910 8.0517 -4.0311 H 0 0 0 0 0 0 -2.3556 7.7187 -4.8001 H 0 0 0 0 0 0 -1.0159 6.7831 -5.4120 H 0 0 0 0 0 0 -0.5759 5.8253 -3.1712 H 0 0 0 0 0 0 -2.2343 5.5496 -3.6480 H 0 0 0 0 0 0 -2.5607 6.5434 -0.0978 H 0 0 0 0 0 0 -1.4267 5.4176 -0.8112 H 0 0 0 0 0 0 -6.7817 5.4522 -2.4298 H 0 0 0 0 0 0 -6.6404 2.9676 -2.2353 H 0 0 0 0 0 0 -0.9556 0.9834 -0.3376 H 0 0 0 0 0 0 -0.3722 -1.2629 -1.5611 H 0 0 0 0 0 0 -0.7249 -3.7315 -1.4259 H 0 0 0 0 0 0 -4.1179 -0.6223 0.5491 H 0 0 0 0 0 0 -4.1522 -5.2421 1.4532 H 0 0 0 0 0 0 -5.0128 -5.1899 -0.1026 H 0 0 0 0 0 0 -5.6854 7.4608 -2.0651 H 0 0 0 0 0 0 -1.9797 7.0136 -2.1097 N 0 3 1 0 0 0 -2.8893 7.4223 -2.3118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 52 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 27 28 2 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02137797 > 2_R_52_4_1_3 > 52_S_2_8_7_53 > 75.2872 > 8.53092e-05 > 1 > 2_R_52_4_1_3 > 52_S_2_8_7_53 > 2_R_52_4_1_3 > 52_S_2_8_7_53 > ZINC02137797-549 $$$$ ZINC02140076 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 4.9569 10.5332 -4.1625 C 0 0 0 0 0 0 5.4202 9.3382 -3.5493 O 0 0 0 0 0 0 4.4872 8.4256 -3.1133 C 0 0 0 0 0 0 3.0869 8.5859 -3.2541 C 0 0 0 0 0 0 2.2115 7.5938 -2.7755 C 0 0 0 0 0 0 2.7363 6.4475 -2.1599 C 0 0 0 0 0 0 4.1372 6.2472 -1.9991 C 0 0 0 0 0 0 4.9885 7.2651 -2.4908 C 0 0 0 0 0 0 4.3382 4.9800 -1.3383 C 0 0 0 0 0 0 3.0837 4.4565 -1.1134 C 0 0 0 0 0 0 2.1354 5.3365 -1.6082 N 0 0 0 0 0 0 1.1351 5.1859 -1.5640 H 0 0 0 0 0 0 5.6006 4.3599 -0.9648 C 0 0 0 0 0 0 6.7144 4.8671 -1.1137 O 0 0 0 0 0 0 5.5419 2.9591 -0.3456 C 0 0 0 0 0 0 7.3355 2.1124 1.1817 C 0 0 0 0 0 0 8.8583 1.8511 1.2737 C 0 0 1 0 0 0 9.0652 1.4560 2.2706 H 0 0 0 0 0 0 9.3045 0.8190 0.2376 C 0 0 0 0 0 0 8.9440 1.3876 -1.1365 C 0 0 1 0 0 0 9.2696 0.6710 -1.8939 H 0 0 0 0 0 0 7.4128 1.5588 -1.2262 C 0 0 0 0 0 0 9.6545 2.7177 -1.4001 C 0 0 0 0 0 0 10.0071 3.0839 -2.6468 C 0 0 0 0 0 0 10.6190 4.3720 -2.8597 C 0 0 0 0 0 0 10.8240 5.2062 -1.8244 C 0 0 0 0 0 0 10.4619 4.8342 -0.4581 C 0 0 0 0 0 0 10.6437 5.5897 0.4946 O 0 0 0 0 0 0 9.9118 3.5877 -0.2948 N 0 0 0 0 0 0 9.6936 3.1347 1.1015 C 0 0 0 0 0 0 5.8117 11.1503 -4.4396 H 0 0 0 0 0 0 4.3946 10.3223 -5.0731 H 0 0 0 0 0 0 4.3369 11.1171 -3.4809 H 0 0 0 0 0 0 2.6624 9.4604 -3.7249 H 0 0 0 0 0 0 1.1453 7.7229 -2.8852 H 0 0 0 0 0 0 6.0584 7.1621 -2.3904 H 0 0 0 0 0 0 2.7626 3.5364 -0.6433 H 0 0 0 0 0 0 5.0400 3.0235 0.6205 H 0 0 0 0 0 0 4.9747 2.2801 -0.9832 H 0 0 0 0 0 0 7.0493 2.8885 1.8943 H 0 0 0 0 0 0 6.7870 1.2115 1.4635 H 0 0 0 0 0 0 8.8158 -0.1426 0.4054 H 0 0 0 0 0 0 10.3788 0.6356 0.3100 H 0 0 0 0 0 0 6.9113 0.5970 -1.1023 H 0 0 0 0 0 0 7.1462 1.9271 -2.2191 H 0 0 0 0 0 0 9.8189 2.4387 -3.4949 H 0 0 0 0 0 0 10.9081 4.6759 -3.8566 H 0 0 0 0 0 0 11.2784 6.1718 -1.9938 H 0 0 0 0 0 0 9.2515 3.9309 1.7051 H 0 0 0 0 0 0 10.6835 2.9639 1.5310 H 0 0 0 0 0 0 6.9482 2.5162 -0.1927 N 0 3 1 0 0 0 7.4470 3.3834 -0.3948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 51 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02140076 > 17_S_16_30_19_18 > 20_S_23_22_19_21 > 51_S_15_22_16_52 > 53.5093 > 8.41626e-05 > 1 > 17_S_16_30_19_18 > 20_S_23_22_19_21 > 51_S_15_22_16_52 > 17_S_16_30_19_18 > 20_S_23_22_19_21 > 51_S_15_22_16_52 > ZINC02140076-550 $$$$ ZINC02148062 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.4743 -8.8318 -3.2459 C 0 0 0 0 0 0 0.3760 -7.3031 -3.2996 C 0 0 0 0 0 0 1.7577 -6.6290 -3.3451 C 0 0 0 0 0 0 1.6678 -5.1090 -3.3982 C 0 0 0 0 0 0 1.8671 -4.4421 -4.5519 C 0 0 0 0 0 0 1.7768 -2.9693 -4.6466 C 0 0 0 0 0 0 1.9502 -2.3603 -5.6968 O 0 0 0 0 0 0 1.4771 -2.3093 -3.4875 O 0 0 0 0 0 0 1.2780 -2.9453 -2.2819 C 0 0 0 0 0 0 1.3608 -4.3520 -2.1694 C 0 0 0 0 0 0 1.1582 -4.9574 -0.9088 C 0 0 0 0 0 0 0.8723 -4.1715 0.2233 C 0 0 0 0 0 0 0.7976 -2.7714 0.1169 C 0 0 0 0 0 0 0.9906 -2.1577 -1.1437 C 0 0 0 0 0 0 0.8951 -0.6473 -1.2668 C 0 0 0 0 0 0 0.8447 -0.6904 1.2430 C 0 0 0 0 0 0 0.4939 -2.0402 1.2444 O 0 0 0 0 0 0 0.1364 1.4112 -0.0818 C 0 0 0 0 0 0 1.4914 2.0935 0.0343 C 0 0 0 0 0 0 2.0376 2.3903 1.3022 C 0 0 0 0 0 0 3.2971 3.0122 1.4075 C 0 0 0 0 0 0 4.0273 3.3554 0.2437 C 0 0 0 0 0 0 3.4676 3.0718 -1.0166 C 0 0 0 0 0 0 2.2085 2.4533 -1.1269 C 0 0 0 0 0 0 5.2636 3.9593 0.2508 O 0 0 0 0 0 0 5.8341 4.3179 1.5017 C 0 0 0 0 0 0 1.0115 -9.1647 -2.3572 H 0 0 0 0 0 0 -0.5170 -9.2857 -3.2217 H 0 0 0 0 0 0 0.9953 -9.2267 -4.1189 H 0 0 0 0 0 0 -0.1936 -6.9545 -2.4382 H 0 0 0 0 0 0 -0.1996 -7.0137 -4.1802 H 0 0 0 0 0 0 2.2710 -6.9796 -4.2423 H 0 0 0 0 0 0 2.3893 -6.9393 -2.5118 H 0 0 0 0 0 0 2.0940 -4.9757 -5.4636 H 0 0 0 0 0 0 1.2180 -6.0295 -0.7905 H 0 0 0 0 0 0 0.7156 -4.6518 1.1797 H 0 0 0 0 0 0 0.3492 -0.3743 -2.1713 H 0 0 0 0 0 0 1.9112 -0.2634 -1.3644 H 0 0 0 0 0 0 1.9313 -0.5736 1.2677 H 0 0 0 0 0 0 0.4136 -0.2215 2.1290 H 0 0 0 0 0 0 -0.3643 1.7513 -0.9903 H 0 0 0 0 0 0 -0.4968 1.7331 0.7467 H 0 0 0 0 0 0 1.5017 2.1556 2.2111 H 0 0 0 0 0 0 3.6848 3.2237 2.3934 H 0 0 0 0 0 0 4.0161 3.3442 -1.9082 H 0 0 0 0 0 0 1.8102 2.2685 -2.1149 H 0 0 0 0 0 0 6.0151 3.4407 2.1242 H 0 0 0 0 0 0 6.7949 4.8042 1.3323 H 0 0 0 0 0 0 5.2004 5.0218 2.0428 H 0 0 0 0 0 0 0.2199 -0.0725 -0.0832 N 0 3 1 0 0 0 -0.7351 -0.3977 -0.1374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02148062 > 50_S_16_15_18_51 > 19.5013 > 0.000102493 > 1 > 50_S_16_15_18_51 > 50_S_16_15_18_51 > ZINC02148062-551 $$$$ ZINC02150022 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.3879 -2.7609 0.2081 C 0 0 0 0 0 0 1.0751 -1.9884 0.1480 C 0 0 0 0 0 0 -0.1509 -2.6790 0.2752 C 0 0 0 0 0 0 -1.3754 -1.9767 0.2297 C 0 0 0 0 0 0 -1.3700 -0.5787 0.0604 C 0 0 0 0 0 0 -0.1519 0.1213 -0.0761 C 0 0 0 0 0 0 1.0737 -0.5819 -0.0310 C 0 0 0 0 0 0 2.2742 0.0868 -0.1456 O 0 0 0 0 0 0 2.3765 1.4437 -0.2681 C 0 0 0 0 0 0 3.4650 2.0051 -0.3370 O 0 0 0 0 0 0 1.1009 2.1887 -0.3127 C 0 0 0 0 0 0 -0.0999 1.5826 -0.2480 C 0 0 0 0 0 0 -1.3162 2.4068 -0.2675 C 0 0 0 0 0 0 -2.1781 2.3659 -1.3816 C 0 0 0 0 0 0 -3.3542 3.1414 -1.3922 C 0 0 0 0 0 0 -3.6810 3.9627 -0.2840 C 0 0 0 0 0 0 -2.8108 3.9910 0.8242 C 0 0 0 0 0 0 -1.6313 3.2223 0.8367 C 0 0 0 0 0 0 -4.8103 4.7460 -0.2068 O 0 0 0 0 0 0 -5.6211 4.8722 -1.3663 C 0 0 0 0 0 0 -2.6953 -2.7208 0.3613 C 0 0 0 0 0 0 -2.6715 -2.7888 2.8638 C 0 0 0 0 0 0 -3.2942 -3.7237 3.8980 C 0 0 0 0 0 0 -4.3690 -4.4564 3.0981 C 0 0 0 0 0 0 -3.8002 -4.5441 1.6748 C 0 0 0 0 0 0 -0.1661 -4.0327 0.4737 O 0 0 0 0 0 0 2.4021 -3.4385 1.0618 H 0 0 0 0 0 0 2.5247 -3.3433 -0.7034 H 0 0 0 0 0 0 3.2554 -2.1090 0.3125 H 0 0 0 0 0 0 -2.3048 -0.0371 0.0298 H 0 0 0 0 0 0 1.1674 3.2629 -0.4109 H 0 0 0 0 0 0 -1.9356 1.7493 -2.2352 H 0 0 0 0 0 0 -3.9894 3.0931 -2.2636 H 0 0 0 0 0 0 -3.0510 4.6191 1.6702 H 0 0 0 0 0 0 -0.9750 3.2636 1.6942 H 0 0 0 0 0 0 -6.0797 3.9205 -1.6373 H 0 0 0 0 0 0 -6.4258 5.5799 -1.1670 H 0 0 0 0 0 0 -5.0501 5.2536 -2.2141 H 0 0 0 0 0 0 -3.5407 -2.0307 0.3519 H 0 0 0 0 0 0 -2.8001 -3.3668 -0.5123 H 0 0 0 0 0 0 -1.6565 -2.4877 3.1294 H 0 0 0 0 0 0 -3.2761 -1.8834 2.7796 H 0 0 0 0 0 0 -3.6962 -3.1929 4.7631 H 0 0 0 0 0 0 -2.5489 -4.4333 4.2625 H 0 0 0 0 0 0 -5.2881 -3.8671 3.0940 H 0 0 0 0 0 0 -4.6126 -5.4343 3.5175 H 0 0 0 0 0 0 -4.5841 -4.3705 0.9349 H 0 0 0 0 0 0 -3.3838 -5.5346 1.4829 H 0 0 0 0 0 0 0.6871 -4.4204 0.3041 H 0 0 0 0 0 0 -2.7086 -3.5441 1.5915 N 0 3 0 0 0 0 -1.8333 -4.0603 1.5298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 50 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02150022 > 40.7563 > 7.71691e-05 > 1 > ZINC02150022-552 $$$$ ZINC02150801 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 6.3047 2.3463 0.5489 C 0 0 0 0 0 0 5.3908 3.0348 1.3687 C 0 0 0 0 0 0 4.0728 2.5598 1.5096 C 0 0 0 0 0 0 3.6661 1.3918 0.8282 C 0 0 0 0 0 0 4.5863 0.7010 0.0096 C 0 0 0 0 0 0 5.9034 1.1794 -0.1284 C 0 0 0 0 0 0 2.2434 0.8984 0.9553 C 0 0 0 0 0 0 -0.0084 1.1760 -0.0866 C 0 0 0 0 0 0 -0.8343 1.7777 1.0613 C 0 0 1 0 0 0 -0.5326 1.4832 2.0679 H 0 0 0 0 0 0 -0.6997 3.3005 0.7900 C 0 0 0 0 0 0 -0.7010 3.3759 -0.7485 C 0 0 0 0 0 0 -0.8344 1.8863 -1.1681 C 0 0 2 0 0 0 -0.5264 1.6909 -2.1969 H 0 0 0 0 0 0 -2.2405 1.2999 -0.8457 C 0 0 1 0 0 0 -2.3854 0.3149 -1.2924 H 0 0 0 0 0 0 -2.2399 1.2250 0.6824 C 0 0 2 0 0 0 -2.3843 0.2010 1.0304 H 0 0 0 0 0 0 -3.4503 2.0718 1.0676 C 0 0 0 0 0 0 -3.7252 2.3088 2.2405 O 0 0 0 0 0 0 -4.0838 2.5357 -0.0179 N 0 0 0 0 0 0 -3.4515 2.1806 -1.1445 C 0 0 0 0 0 0 -3.7284 2.5320 -2.2878 O 0 0 0 0 0 0 -5.0862 3.6016 0.0362 C 0 0 0 0 0 0 -4.4393 4.9762 0.1103 C 0 0 0 0 0 0 -4.1277 5.5463 1.3625 C 0 0 0 0 0 0 -3.4960 6.8030 1.4300 C 0 0 0 0 0 0 -3.1717 7.4933 0.2462 C 0 0 0 0 0 0 -3.4797 6.9263 -1.0056 C 0 0 0 0 0 0 -4.1115 5.6696 -1.0737 C 0 0 0 0 0 0 7.3185 2.7094 0.4462 H 0 0 0 0 0 0 5.7089 3.9253 1.8942 H 0 0 0 0 0 0 3.3915 3.1002 2.1526 H 0 0 0 0 0 0 4.3044 -0.2027 -0.5129 H 0 0 0 0 0 0 6.6141 0.6499 -0.7488 H 0 0 0 0 0 0 1.8625 1.1345 1.9505 H 0 0 0 0 0 0 2.2138 -0.1875 0.8469 H 0 0 0 0 0 0 -0.0993 0.0877 -0.1490 H 0 0 0 0 0 0 0.2305 3.6986 1.1983 H 0 0 0 0 0 0 -1.4955 3.9011 1.2355 H 0 0 0 0 0 0 0.2275 3.8143 -1.1176 H 0 0 0 0 0 0 -1.4982 4.0162 -1.1320 H 0 0 0 0 0 0 -5.7376 3.5529 -0.8388 H 0 0 0 0 0 0 -5.7415 3.4607 0.8982 H 0 0 0 0 0 0 -4.3743 5.0221 2.2758 H 0 0 0 0 0 0 -3.2690 7.2423 2.3910 H 0 0 0 0 0 0 -2.6974 8.4630 0.2984 H 0 0 0 0 0 0 -3.2402 7.4602 -1.9142 H 0 0 0 0 0 0 -4.3457 5.2407 -2.0385 H 0 0 0 0 0 0 1.4271 1.5471 -0.0871 N 0 3 0 0 0 0 1.8357 1.3123 -0.9807 H 0 0 0 0 0 0 1.5047 2.5475 0.0309 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 50 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC02150801 > 9_S_8_17_11_10 > 13_R_8_15_12_14 > 15_S_22_17_13_16 > 17_R_19_15_9_18 > 57.0899 > 7.93302e-05 > 1 > 9_S_8_17_11_10 > 13_R_8_15_12_14 > 15_S_22_17_13_16 > 17_R_19_15_9_18 > 9_S_8_17_11_10 > 13_R_8_15_12_14 > 15_S_22_17_13_16 > 17_R_19_15_9_18 > ZINC02150801-553 $$$$ ZINC02151693 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.2539 -4.7669 -5.8713 C 0 0 0 0 0 0 -6.0355 -4.5291 -4.5464 C 0 0 1 0 0 0 -7.3927 -5.2706 -4.6563 C 0 0 0 0 0 0 -7.2520 -6.8062 -4.5863 C 0 0 0 0 0 0 -6.5215 -7.2707 -3.3151 C 0 0 0 0 0 0 -5.1429 -6.5858 -3.0880 C 0 0 2 0 0 0 -5.2777 -5.0260 -3.2452 C 0 0 1 0 0 0 -3.9680 -4.2199 -2.9755 C 0 0 0 0 0 0 -4.2966 -2.7123 -2.9227 C 0 0 2 0 0 0 -5.0189 -2.5440 -2.1201 H 0 0 0 0 0 0 -4.9336 -2.2675 -4.2315 C 0 0 1 0 0 0 -4.2650 -2.4849 -5.0648 H 0 0 0 0 0 0 -6.2751 -2.9867 -4.4462 C 0 0 0 0 0 0 -4.9265 -0.8605 -4.0825 O 0 0 0 0 0 0 -3.9045 -0.4600 -3.3196 C 0 0 0 0 0 0 -3.5745 0.6913 -3.0395 O 0 0 0 0 0 0 -3.1904 -1.6816 -2.7345 C 0 0 1 0 0 0 -2.3387 -1.9198 -3.3729 H 0 0 0 0 0 0 -2.7527 -1.4730 -1.2655 C 0 0 0 0 0 0 -1.4994 0.0273 0.2829 C 0 0 0 0 0 0 -0.4386 1.0691 0.2851 C 0 0 0 0 0 0 -0.3079 2.2943 0.8769 C 0 0 0 0 0 0 0.9497 2.8073 0.4543 C 0 0 0 0 0 0 1.4901 1.8613 -0.3694 C 0 0 0 0 0 0 0.6493 0.7963 -0.4900 O 0 0 0 0 0 0 -6.1016 -4.7179 -2.1360 O 0 0 0 0 0 0 -4.0362 -7.2120 -3.9670 C 0 0 0 0 0 0 -4.7352 -6.7471 -1.7158 O 0 0 0 0 0 0 -4.6564 -8.0614 -1.1658 C 0 0 0 0 0 0 -5.3289 -5.7819 -6.2487 H 0 0 0 0 0 0 -5.6517 -4.1474 -6.6761 H 0 0 0 0 0 0 -4.1927 -4.5398 -5.7909 H 0 0 0 0 0 0 -8.0566 -4.9468 -3.8530 H 0 0 0 0 0 0 -7.9009 -4.9924 -5.5807 H 0 0 0 0 0 0 -8.2465 -7.2539 -4.6076 H 0 0 0 0 0 0 -6.7465 -7.1984 -5.4672 H 0 0 0 0 0 0 -7.1748 -7.0685 -2.4652 H 0 0 0 0 0 0 -6.4113 -8.3549 -3.3484 H 0 0 0 0 0 0 -3.2286 -4.4202 -3.7501 H 0 0 0 0 0 0 -3.5146 -4.5358 -2.0357 H 0 0 0 0 0 0 -6.9548 -2.7559 -3.6246 H 0 0 0 0 0 0 -6.7624 -2.6090 -5.3457 H 0 0 0 0 0 0 -2.3007 -2.3881 -0.8796 H 0 0 0 0 0 0 -3.6335 -1.2763 -0.6503 H 0 0 0 0 0 0 -1.1553 -0.8448 0.8413 H 0 0 0 0 0 0 -2.3983 0.3995 0.7774 H 0 0 0 0 0 0 -1.0201 2.7710 1.5372 H 0 0 0 0 0 0 1.4056 3.7518 0.7202 H 0 0 0 0 0 0 2.4183 1.7956 -0.9225 H 0 0 0 0 0 0 -5.9359 -5.4382 -1.5332 H 0 0 0 0 0 0 -3.0556 -6.8014 -3.7299 H 0 0 0 0 0 0 -3.9749 -8.2907 -3.8318 H 0 0 0 0 0 0 -4.2035 -7.0713 -5.0285 H 0 0 0 0 0 0 -4.3515 -7.9860 -0.1220 H 0 0 0 0 0 0 -5.6164 -8.5771 -1.1782 H 0 0 0 0 0 0 -3.9152 -8.6828 -1.6666 H 0 0 0 0 0 0 -1.8023 -0.3453 -1.1092 N 0 3 0 0 0 0 -2.1970 0.4707 -1.5703 H 0 0 0 0 0 0 -0.9198 -0.5483 -1.5587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 57 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC02151693 > 2_S_7_13_3_1 > 6_S_28_7_5_27 > 7_R_26_6_2_8 > 9_S_11_17_8_10 > 11_R_14_9_13_12 > 17_R_15_19_9_18 > 23.8675 > 8.87225e-05 > 1 > 2_S_7_13_3_1 > 6_S_28_7_5_27 > 7_R_26_6_2_8 > 9_S_11_17_8_10 > 11_R_14_9_13_12 > 17_R_15_19_9_18 > 2_S_7_13_3_1 > 6_S_28_7_5_27 > 7_R_26_6_2_8 > 9_S_11_17_8_10 > 11_R_14_9_13_12 > 17_R_15_19_9_18 > ZINC02151693-554 $$$$ ZINC02151694 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.9387 -1.5249 -2.8080 C 0 0 0 0 0 0 3.1005 -1.7998 -1.2826 C 0 0 1 0 0 0 3.6186 -3.2610 -1.1929 C 0 0 0 0 0 0 4.1288 -3.6695 0.1896 C 0 0 0 0 0 0 5.2382 -2.7187 0.6437 C 0 0 0 0 0 0 4.7218 -1.2664 0.7776 C 0 0 2 0 0 0 4.1124 -0.7736 -0.6061 C 0 0 2 0 0 0 3.5063 0.6712 -0.5494 C 0 0 0 0 0 0 2.0991 0.6832 0.0722 C 0 0 2 0 0 0 2.1570 0.3418 1.1033 H 0 0 0 0 0 0 1.1801 -0.2475 -0.7026 C 0 0 1 0 0 0 1.1265 0.0636 -1.7458 H 0 0 0 0 0 0 1.6866 -1.6939 -0.6264 C 0 0 0 0 0 0 -0.0780 0.0765 -0.1426 O 0 0 0 0 0 0 -0.1131 1.3571 0.2405 C 0 0 0 0 0 0 -1.0621 1.9842 0.7084 O 0 0 0 0 0 0 1.2822 1.9699 0.0926 C 0 0 1 0 0 0 1.3373 2.4646 -0.8781 H 0 0 0 0 0 0 1.6364 2.9470 1.2370 C 0 0 0 0 0 0 0.8851 4.9829 2.4663 C 0 0 0 0 0 0 -0.0084 6.1626 2.3227 C 0 0 0 0 0 0 -0.9271 6.7666 3.1349 C 0 0 0 0 0 0 -1.4666 7.8498 2.3873 C 0 0 0 0 0 0 -0.8433 7.8227 1.1724 C 0 0 0 0 0 0 0.0448 6.7914 1.1141 O 0 0 0 0 0 0 5.2073 -0.6412 -1.4875 O 0 0 0 0 0 0 5.8784 -0.3593 1.2721 C 0 0 0 0 0 0 3.6774 -1.2141 1.7567 O 0 0 0 0 0 0 3.9202 -1.6762 3.0846 C 0 0 0 0 0 0 3.8487 -1.7497 -3.3657 H 0 0 0 0 0 0 2.1528 -2.1437 -3.2428 H 0 0 0 0 0 0 2.7011 -0.4887 -3.0392 H 0 0 0 0 0 0 4.4363 -3.4094 -1.8999 H 0 0 0 0 0 0 2.8383 -3.9553 -1.5089 H 0 0 0 0 0 0 4.5133 -4.6895 0.1497 H 0 0 0 0 0 0 3.3127 -3.6826 0.9124 H 0 0 0 0 0 0 6.0611 -2.7572 -0.0708 H 0 0 0 0 0 0 5.6717 -3.0758 1.5772 H 0 0 0 0 0 0 3.4406 1.0792 -1.5586 H 0 0 0 0 0 0 4.1650 1.3514 -0.0139 H 0 0 0 0 0 0 1.7113 -2.0217 0.4123 H 0 0 0 0 0 0 0.9805 -2.3549 -1.1302 H 0 0 0 0 0 0 1.5981 2.4170 2.1912 H 0 0 0 0 0 0 2.6612 3.3018 1.1167 H 0 0 0 0 0 0 0.6505 4.4384 3.3825 H 0 0 0 0 0 0 1.9214 5.3171 2.5394 H 0 0 0 0 0 0 -1.1846 6.4768 4.1449 H 0 0 0 0 0 0 -2.2178 8.5636 2.6988 H 0 0 0 0 0 0 -0.9143 8.4358 0.2831 H 0 0 0 0 0 0 5.5816 -1.5021 -1.6060 H 0 0 0 0 0 0 5.5277 0.6288 1.5636 H 0 0 0 0 0 0 6.3869 -0.7851 2.1362 H 0 0 0 0 0 0 6.6501 -0.2241 0.5143 H 0 0 0 0 0 0 4.7253 -1.1350 3.5797 H 0 0 0 0 0 0 3.0197 -1.5157 3.6770 H 0 0 0 0 0 0 4.1325 -2.7439 3.1244 H 0 0 0 0 0 0 0.7135 4.1062 1.2957 N 0 3 0 0 0 0 -0.2408 3.7554 1.3067 H 0 0 0 0 0 0 0.8111 4.6890 0.4752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 57 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC02151694 > 2_S_7_13_3_1 > 6_S_28_7_5_27 > 7_S_26_6_2_8 > 9_S_11_17_8_10 > 11_R_14_9_13_12 > 17_R_15_19_9_18 > 23.5763 > 7.75221e-05 > 1 > 2_S_7_13_3_1 > 6_S_28_7_5_27 > 7_S_26_6_2_8 > 9_S_11_17_8_10 > 11_R_14_9_13_12 > 17_R_15_19_9_18 > 2_S_7_13_3_1 > 6_S_28_7_5_27 > 7_S_26_6_2_8 > 9_S_11_17_8_10 > 11_R_14_9_13_12 > 17_R_15_19_9_18 > ZINC02151694-555 $$$$ ZINC02153089 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -17.1508 2.1317 4.2316 C 0 0 0 0 0 0 -16.5493 0.9472 4.7356 O 0 0 0 0 0 0 -15.1855 0.9311 4.9173 C 0 0 0 0 0 0 -14.6336 -0.2406 5.4693 C 0 0 0 0 0 0 -13.2486 -0.3533 5.6916 C 0 0 0 0 0 0 -12.3894 0.7132 5.3526 C 0 0 0 0 0 0 -12.9338 1.8960 4.8074 C 0 0 0 0 0 0 -14.3214 2.0044 4.5894 C 0 0 0 0 0 0 -10.8935 0.5904 5.5703 C 0 0 0 0 0 0 -8.7272 0.4789 4.4063 C 0 0 0 0 0 0 -8.0142 -0.0028 3.1542 C 0 0 0 0 0 0 -8.7077 -0.8076 2.2224 C 0 0 0 0 0 0 -8.0538 -1.2270 1.0523 C 0 0 0 0 0 0 -6.7124 -0.8713 0.8213 C 0 0 0 0 0 0 -5.9990 -0.0812 1.7528 C 0 0 0 0 0 0 -6.6642 0.3532 2.9236 C 0 0 0 0 0 0 -6.0347 1.1289 3.8715 O 0 0 0 0 0 0 -4.7391 1.5501 3.7826 C 0 0 0 0 0 0 -4.2561 2.2456 4.6727 O 0 0 0 0 0 0 -3.9829 1.1212 2.5693 C 0 0 0 0 0 0 -4.5920 0.3227 1.5716 C 0 0 0 0 0 0 -3.8204 -0.0514 0.4453 C 0 0 0 0 0 0 -2.4800 0.3570 0.3127 C 0 0 0 0 0 0 -1.8738 1.1548 1.3096 C 0 0 0 0 0 0 -2.6373 1.5275 2.4294 C 0 0 0 0 0 0 -0.5723 1.6009 1.2659 O 0 0 0 0 0 0 0.2262 1.2382 0.1485 C 0 0 0 0 0 0 -10.0255 -1.1603 2.4029 O 0 0 0 0 0 0 -10.5160 -1.1515 3.7078 C 0 0 0 0 0 0 -18.2296 1.9882 4.1687 H 0 0 0 0 0 0 -16.9703 2.9827 4.8897 H 0 0 0 0 0 0 -16.7916 2.3663 3.2288 H 0 0 0 0 0 0 -15.2912 -1.0589 5.7297 H 0 0 0 0 0 0 -12.8672 -1.2663 6.1275 H 0 0 0 0 0 0 -12.3060 2.7397 4.5570 H 0 0 0 0 0 0 -14.7057 2.9239 4.1725 H 0 0 0 0 0 0 -10.6796 -0.1808 6.3128 H 0 0 0 0 0 0 -10.5327 1.5331 5.9866 H 0 0 0 0 0 0 -8.3342 -0.0810 5.2567 H 0 0 0 0 0 0 -8.5069 1.5341 4.5775 H 0 0 0 0 0 0 -8.5793 -1.8305 0.3243 H 0 0 0 0 0 0 -6.2476 -1.2204 -0.0879 H 0 0 0 0 0 0 -4.2339 -0.6594 -0.3435 H 0 0 0 0 0 0 -1.9361 0.0442 -0.5657 H 0 0 0 0 0 0 -2.1716 2.1377 3.1915 H 0 0 0 0 0 0 0.3390 0.1559 0.0731 H 0 0 0 0 0 0 1.2223 1.6653 0.2647 H 0 0 0 0 0 0 -0.1910 1.6248 -0.7823 H 0 0 0 0 0 0 -11.5926 -1.3228 3.6573 H 0 0 0 0 0 0 -10.0551 -1.9450 4.3003 H 0 0 0 0 0 0 -10.1901 0.2919 4.3004 N 0 3 1 0 0 0 -10.5217 0.9724 3.6310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 51 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02153089 > 51_S_29_10_9_52 > 27.0268 > 6.63376e-05 > 1 > 51_S_29_10_9_52 > 51_S_29_10_9_52 > ZINC02153089-556 $$$$ ZINC02153953 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.4512 -8.0057 1.9949 C 0 0 0 0 0 0 0.1058 -8.1419 0.7105 C 0 0 0 0 0 0 -0.4378 -7.4275 -0.3750 C 0 0 0 0 0 0 -1.5461 -6.5626 -0.1937 C 0 0 0 0 0 0 -2.0972 -6.4417 1.1061 C 0 0 0 0 0 0 -1.5545 -7.1559 2.1919 C 0 0 0 0 0 0 -2.1492 -5.7731 -1.3751 C 0 0 0 0 0 0 -3.6047 -6.2471 -1.5965 C 0 0 0 0 0 0 -4.7069 -5.6874 -0.8993 C 0 0 0 0 0 0 -6.0164 -6.1603 -1.1114 C 0 0 0 0 0 0 -6.2489 -7.2131 -2.0137 C 0 0 0 0 0 0 -5.1681 -7.7977 -2.6966 C 0 0 0 0 0 0 -3.8595 -7.3224 -2.4847 C 0 0 0 0 0 0 -1.9935 -4.2454 -1.1134 C 0 0 0 0 0 0 -2.8697 -3.4151 -1.3610 O 0 0 0 0 0 0 -0.7510 -3.9149 -0.7082 O 0 0 0 0 0 0 -0.4167 -2.5593 -0.4943 C 0 0 0 0 0 0 1.0526 -2.4792 -0.0230 C 0 0 1 0 0 0 1.1382 -3.1094 0.8647 H 0 0 0 0 0 0 1.9832 -3.0643 -1.1063 C 0 0 0 0 0 0 3.4483 -2.9887 -0.6736 C 0 0 0 0 0 0 3.8292 -1.5439 -0.3380 C 0 0 0 0 0 0 1.4902 -1.0347 0.3633 C 0 0 1 0 0 0 1.3404 -0.3886 -0.5048 H 0 0 0 0 0 0 0.6389 -0.4785 1.5340 C 0 0 0 0 0 0 1.0948 0.9164 1.9791 C 0 0 0 0 0 0 2.5853 0.8982 2.3239 C 0 0 0 0 0 0 3.4021 0.3683 1.1377 C 0 0 0 0 0 0 -1.4067 -5.9863 -2.5658 O 0 0 0 0 0 0 -0.0416 -8.5638 2.8248 H 0 0 0 0 0 0 0.9442 -8.8053 0.5532 H 0 0 0 0 0 0 0.0027 -7.5602 -1.3525 H 0 0 0 0 0 0 -2.9516 -5.8048 1.2794 H 0 0 0 0 0 0 -1.9935 -7.0622 3.1750 H 0 0 0 0 0 0 -4.5673 -4.8850 -0.1908 H 0 0 0 0 0 0 -6.8452 -5.7173 -0.5777 H 0 0 0 0 0 0 -7.2532 -7.5790 -2.1741 H 0 0 0 0 0 0 -5.3414 -8.6183 -3.3782 H 0 0 0 0 0 0 -3.0452 -7.8079 -3.0039 H 0 0 0 0 0 0 -1.0972 -2.1567 0.2557 H 0 0 0 0 0 0 -0.5620 -1.9876 -1.4125 H 0 0 0 0 0 0 1.7264 -4.1061 -1.3102 H 0 0 0 0 0 0 1.8445 -2.5314 -2.0488 H 0 0 0 0 0 0 3.6189 -3.6400 0.1857 H 0 0 0 0 0 0 4.0885 -3.3680 -1.4725 H 0 0 0 0 0 0 4.8701 -1.5168 -0.0099 H 0 0 0 0 0 0 3.7681 -0.9242 -1.2352 H 0 0 0 0 0 0 0.6757 -1.1612 2.3852 H 0 0 0 0 0 0 -0.4119 -0.4083 1.2511 H 0 0 0 0 0 0 0.9022 1.6434 1.1876 H 0 0 0 0 0 0 0.5129 1.2453 2.8424 H 0 0 0 0 0 0 2.9164 1.9053 2.5853 H 0 0 0 0 0 0 2.7572 0.2840 3.2098 H 0 0 0 0 0 0 4.4568 0.3376 1.4179 H 0 0 0 0 0 0 3.3236 1.0587 0.2952 H 0 0 0 0 0 0 -1.8815 -5.5337 -3.2467 H 0 0 0 0 0 0 2.9473 -0.9871 0.7218 N 0 3 2 0 0 0 3.0602 -1.5856 1.5283 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 57 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 57 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02153953 > 18_S_17_23_20_19 > 23_R_57_18_25_24 > 57_R_23_22_28_58 > 94.823 > 9.88929e-05 > 1 > 18_S_17_23_20_19 > 23_R_57_18_25_24 > 57_R_23_22_28_58 > 18_S_17_23_20_19 > 23_R_57_18_25_24 > 57_R_23_22_28_58 > ZINC02153953-557 $$$$ ZINC02154501 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.7473 5.0088 -2.4676 C 0 0 0 0 0 0 -5.2834 4.5647 -2.5987 C 0 0 1 0 0 0 -5.2906 3.4967 -2.8267 H 0 0 0 0 0 0 -4.5820 5.2954 -3.7569 C 0 0 0 0 0 0 -3.1123 4.8644 -3.8545 C 0 0 0 0 0 0 -2.3853 5.0639 -2.5144 C 0 0 0 0 0 0 -4.5074 4.7752 -1.2816 C 0 0 0 0 0 0 -2.3560 4.3820 -0.1268 C 0 0 0 0 0 0 -1.0877 3.5368 -0.1967 C 0 0 0 0 0 0 -1.1862 2.1689 -0.5390 C 0 0 0 0 0 0 -0.0316 1.3667 -0.5855 C 0 0 0 0 0 0 1.2256 1.9280 -0.2979 C 0 0 0 0 0 0 1.3415 3.2955 0.0360 C 0 0 0 0 0 0 0.1821 4.1038 0.0742 C 0 0 0 0 0 0 0.2668 5.4510 0.3487 O 0 0 0 0 0 0 1.4474 6.1056 0.5568 C 0 0 0 0 0 0 1.4771 7.3174 0.7414 O 0 0 0 0 0 0 2.6656 5.2698 0.5383 C 0 0 0 0 0 0 2.6366 3.9392 0.3240 C 0 0 0 0 0 0 3.9082 3.1985 0.2910 C 0 0 0 0 0 0 4.1493 2.1637 1.2177 C 0 0 0 0 0 0 5.3678 1.4572 1.1884 C 0 0 0 0 0 0 6.3613 1.7810 0.2309 C 0 0 0 0 0 0 6.1098 2.8204 -0.6866 C 0 0 0 0 0 0 4.8945 3.5304 -0.6595 C 0 0 0 0 0 0 7.5774 1.1437 0.1281 O 0 0 0 0 0 0 7.8873 0.1286 1.0720 C 0 0 0 0 0 0 -2.4028 1.6349 -0.8626 O 0 0 0 0 0 0 -6.8291 6.0736 -2.2440 H 0 0 0 0 0 0 -7.2984 4.8264 -3.3916 H 0 0 0 0 0 0 -7.2613 4.4638 -1.6745 H 0 0 0 0 0 0 -5.0911 5.0871 -4.7000 H 0 0 0 0 0 0 -4.6410 6.3759 -3.6120 H 0 0 0 0 0 0 -3.0537 3.8180 -4.1599 H 0 0 0 0 0 0 -2.6114 5.4356 -4.6384 H 0 0 0 0 0 0 -2.3187 6.1281 -2.2793 H 0 0 0 0 0 0 -1.3602 4.7025 -2.6105 H 0 0 0 0 0 0 -4.9879 4.2013 -0.4869 H 0 0 0 0 0 0 -4.5486 5.8242 -0.9811 H 0 0 0 0 0 0 -2.9749 3.9521 0.6626 H 0 0 0 0 0 0 -2.1627 5.4139 0.1681 H 0 0 0 0 0 0 -0.0875 0.3199 -0.8514 H 0 0 0 0 0 0 2.1022 1.2978 -0.3518 H 0 0 0 0 0 0 3.6047 5.7731 0.7205 H 0 0 0 0 0 0 3.4050 1.9106 1.9588 H 0 0 0 0 0 0 5.5192 0.6722 1.9135 H 0 0 0 0 0 0 6.8642 3.0749 -1.4172 H 0 0 0 0 0 0 4.7271 4.3241 -1.3731 H 0 0 0 0 0 0 7.8833 0.5167 2.0915 H 0 0 0 0 0 0 7.1918 -0.7085 1.0001 H 0 0 0 0 0 0 8.8871 -0.2563 0.8707 H 0 0 0 0 0 0 -2.3827 0.6838 -0.9162 H 0 0 0 0 0 0 -3.0894 4.3506 -1.4144 N 0 3 2 0 0 0 -3.0993 3.3607 -1.6454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 53 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 53 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02154501 > 2_S_7_4_1_3 > 53_R_8_7_6_54 > 31.7547 > 6.48004e-05 > 1 > 2_S_7_4_1_3 > 53_R_8_7_6_54 > 2_S_7_4_1_3 > 53_R_8_7_6_54 > ZINC02154501-558 $$$$ ZINC02154505 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.5241 0.9517 -0.2683 C 0 0 0 0 0 0 0.0183 0.6713 -0.1622 C 0 0 2 0 0 0 -0.0995 -0.4083 -0.0489 H 0 0 0 0 0 0 -0.7189 1.1010 -1.4428 C 0 0 0 0 0 0 -2.2271 0.8494 -1.3088 C 0 0 0 0 0 0 -2.7924 1.5340 -0.0536 C 0 0 0 0 0 0 -0.5993 1.3626 1.0717 C 0 0 0 0 0 0 -2.6790 1.5463 2.4458 C 0 0 0 0 0 0 -2.6383 3.0584 2.6887 C 0 0 0 0 0 0 -1.5537 3.6407 3.3860 C 0 0 0 0 0 0 -1.5299 5.0261 3.6308 C 0 0 0 0 0 0 -2.5897 5.8383 3.1905 C 0 0 0 0 0 0 -3.6884 5.2725 2.5087 C 0 0 0 0 0 0 -3.7072 3.8820 2.2543 C 0 0 0 0 0 0 -4.7469 3.3056 1.5589 O 0 0 0 0 0 0 -5.7731 4.0174 1.0090 C 0 0 0 0 0 0 -6.6221 3.4659 0.3177 O 0 0 0 0 0 0 -5.7796 5.4683 1.2865 C 0 0 0 0 0 0 -4.8232 6.0762 2.0168 C 0 0 0 0 0 0 -4.8989 7.5334 2.2120 C 0 0 0 0 0 0 -4.9959 8.0695 3.5123 C 0 0 0 0 0 0 -5.0731 9.4637 3.6991 C 0 0 0 0 0 0 -5.0569 10.3385 2.5841 C 0 0 0 0 0 0 -4.9649 9.7898 1.2896 C 0 0 0 0 0 0 -4.8895 8.3970 1.0982 C 0 0 0 0 0 0 -5.1260 11.7107 2.6726 O 0 0 0 0 0 0 -5.2683 12.2959 3.9589 C 0 0 0 0 0 0 -0.5159 2.8656 3.8158 O 0 0 0 0 0 0 1.7297 2.0162 -0.3908 H 0 0 0 0 0 0 2.0573 0.6126 0.6210 H 0 0 0 0 0 0 1.9624 0.4340 -1.1231 H 0 0 0 0 0 0 -0.5384 2.1589 -1.6438 H 0 0 0 0 0 0 -0.3288 0.5573 -2.3055 H 0 0 0 0 0 0 -2.7429 1.2193 -2.1971 H 0 0 0 0 0 0 -2.4219 -0.2240 -1.2737 H 0 0 0 0 0 0 -2.7216 2.6174 -0.1654 H 0 0 0 0 0 0 -3.8529 1.2919 0.0387 H 0 0 0 0 0 0 -0.1040 0.9971 1.9729 H 0 0 0 0 0 0 -0.4180 2.4381 1.0249 H 0 0 0 0 0 0 -3.7116 1.1967 2.4882 H 0 0 0 0 0 0 -2.1860 1.0362 3.2747 H 0 0 0 0 0 0 -0.7024 5.4855 4.1538 H 0 0 0 0 0 0 -2.5448 6.9016 3.3794 H 0 0 0 0 0 0 -6.6057 6.0385 0.8852 H 0 0 0 0 0 0 -5.0173 7.4156 4.3721 H 0 0 0 0 0 0 -5.1474 9.8393 4.7083 H 0 0 0 0 0 0 -4.9552 10.4507 0.4347 H 0 0 0 0 0 0 -4.8206 8.0024 0.0949 H 0 0 0 0 0 0 -4.4110 12.0732 4.5954 H 0 0 0 0 0 0 -5.3289 13.3794 3.8562 H 0 0 0 0 0 0 -6.1822 11.9606 4.4512 H 0 0 0 0 0 0 0.0872 3.3235 4.3906 H 0 0 0 0 0 0 -2.0601 1.0982 1.1657 N 0 3 1 0 0 0 -2.1442 0.0919 1.1817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 53 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 53 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02154505 > 2_R_7_4_1_3 > 53_S_8_7_6_54 > 34.1024 > 7.17082e-05 > 1 > 2_R_7_4_1_3 > 53_S_8_7_6_54 > 2_R_7_4_1_3 > 53_S_8_7_6_54 > ZINC02154505-559 $$$$ ZINC02155602 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.4527 -4.3355 4.0532 C 0 0 0 0 0 0 1.5531 -3.7583 2.9726 C 0 0 0 0 0 0 0.5935 -4.4984 2.3840 C 0 0 0 0 0 0 -0.2926 -3.9564 1.3301 C 0 0 0 0 0 0 -1.1709 -4.6238 0.7943 O 0 0 0 0 0 0 -0.0817 -2.6506 0.9788 O 0 0 0 0 0 0 0.8872 -1.8574 1.5538 C 0 0 0 0 0 0 1.7406 -2.3567 2.5634 C 0 0 0 0 0 0 2.7170 -1.5086 3.1309 C 0 0 0 0 0 0 2.8447 -0.1775 2.6913 C 0 0 0 0 0 0 2.0074 0.3196 1.6762 C 0 0 0 0 0 0 1.0165 -0.5198 1.1151 C 0 0 0 0 0 0 0.0907 0.0225 0.0404 C 0 0 0 0 0 0 1.6719 1.9745 0.0236 C 0 0 0 0 0 0 2.1509 1.6320 1.2865 O 0 0 0 0 0 0 -0.6123 2.0542 -1.1641 C 0 0 0 0 0 0 -0.9570 3.5444 -0.9882 C 0 0 0 0 0 0 -1.7718 4.0568 -2.1569 C 0 0 0 0 0 0 -1.1321 4.6376 -3.2718 C 0 0 0 0 0 0 -1.8912 5.1004 -4.3646 C 0 0 0 0 0 0 -3.3033 4.9880 -4.3565 C 0 0 0 0 0 0 -3.9316 4.4085 -3.2373 C 0 0 0 0 0 0 -3.1773 3.9465 -2.1426 C 0 0 0 0 0 0 -4.1229 5.4096 -5.3789 O 0 0 0 0 0 0 -3.5283 6.0466 -6.5008 C 0 0 0 0 0 0 3.4985 -4.2951 3.7465 H 0 0 0 0 0 0 2.3410 -3.7806 4.9854 H 0 0 0 0 0 0 2.2093 -5.3788 4.2591 H 0 0 0 0 0 0 0.4392 -5.5292 2.6690 H 0 0 0 0 0 0 3.3779 -1.8660 3.9076 H 0 0 0 0 0 0 3.5957 0.4612 3.1364 H 0 0 0 0 0 0 -0.9345 -0.2954 0.2389 H 0 0 0 0 0 0 0.3885 -0.4093 -0.9168 H 0 0 0 0 0 0 2.2652 1.4920 -0.7570 H 0 0 0 0 0 0 1.7581 3.0562 -0.0842 H 0 0 0 0 0 0 -0.0544 1.8981 -2.0895 H 0 0 0 0 0 0 -1.5475 1.5009 -1.2727 H 0 0 0 0 0 0 -1.5257 3.7056 -0.0706 H 0 0 0 0 0 0 -0.0592 4.1576 -0.9041 H 0 0 0 0 0 0 -0.0571 4.7416 -3.3044 H 0 0 0 0 0 0 -1.3687 5.5417 -5.2001 H 0 0 0 0 0 0 -5.0093 4.3251 -3.2232 H 0 0 0 0 0 0 -3.6961 3.5148 -1.2987 H 0 0 0 0 0 0 -4.3085 6.3381 -7.2039 H 0 0 0 0 0 0 -2.9935 6.9515 -6.2092 H 0 0 0 0 0 0 -2.8467 5.3759 -7.0255 H 0 0 0 0 0 0 0.1503 1.5000 -0.0185 N 0 3 1 0 0 0 -0.3003 1.8256 0.8258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02155602 > 47_S_14_13_16_48 > 24.9529 > 8.52465e-05 > 1 > 47_S_14_13_16_48 > 47_S_14_13_16_48 > ZINC02155602-560 $$$$ ZINC02157497 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.2213 6.5575 -0.6324 C 0 0 0 0 0 0 0.6929 6.6269 -0.4347 C 0 0 1 0 0 0 0.5319 7.1696 0.4967 H 0 0 0 0 0 0 0.0500 7.5604 -1.4762 C 0 0 0 0 0 0 -1.4197 7.8285 -1.1336 C 0 0 0 0 0 0 -2.1504 6.5659 -0.7278 C 0 0 0 0 0 0 -1.5547 5.4045 -0.3906 C 0 0 0 0 0 0 -0.0249 5.2216 -0.3418 C 0 0 2 0 0 0 0.4064 4.4517 0.9717 C 0 0 2 0 0 0 1.3919 4.0093 0.8254 H 0 0 0 0 0 0 -0.5663 3.3771 1.5526 C 0 0 1 0 0 0 -0.4635 3.4309 2.6409 H 0 0 0 0 0 0 -2.0613 3.6241 1.3263 C 0 0 1 0 0 0 -2.4488 4.3003 2.0899 H 0 0 0 0 0 0 -2.3895 4.1766 -0.0629 C 0 0 0 0 0 0 -2.6304 2.3312 1.4791 O 0 0 0 0 0 0 -1.7473 1.3371 1.4575 C 0 0 0 0 0 0 -1.9784 0.1301 1.4271 O 0 0 0 0 0 0 -0.3311 1.8755 1.3193 C 0 0 1 0 0 0 0.2696 1.4960 2.1470 H 0 0 0 0 0 0 0.2795 1.3847 -0.0111 C 0 0 0 0 0 0 0.9200 -0.6527 -1.2966 C 0 0 0 0 0 0 1.1015 -2.1763 -1.2193 C 0 0 0 0 0 0 1.5231 -2.7446 -2.5576 C 0 0 0 0 0 0 0.5476 -3.1541 -3.4922 C 0 0 0 0 0 0 0.9402 -3.6696 -4.7424 C 0 0 0 0 0 0 2.3066 -3.7785 -5.0629 C 0 0 0 0 0 0 3.2821 -3.3743 -4.1318 C 0 0 0 0 0 0 2.8926 -2.8584 -2.8808 C 0 0 0 0 0 0 0.5880 5.3480 2.0472 O 0 0 0 0 0 0 0.3846 4.3940 -1.5865 C 0 0 0 0 0 0 2.4890 6.1816 -1.6201 H 0 0 0 0 0 0 2.6653 7.5502 -0.5444 H 0 0 0 0 0 0 2.7061 5.9265 0.1119 H 0 0 0 0 0 0 0.1271 7.1443 -2.4800 H 0 0 0 0 0 0 0.5815 8.5128 -1.5131 H 0 0 0 0 0 0 -1.9235 8.2785 -1.9901 H 0 0 0 0 0 0 -1.4962 8.5435 -0.3132 H 0 0 0 0 0 0 -3.2293 6.6381 -0.7291 H 0 0 0 0 0 0 -2.2347 3.4206 -0.8304 H 0 0 0 0 0 0 -3.4520 4.4215 -0.1051 H 0 0 0 0 0 0 1.2206 1.8937 -0.2210 H 0 0 0 0 0 0 -0.4075 1.6003 -0.8290 H 0 0 0 0 0 0 0.1693 -0.4150 -2.0531 H 0 0 0 0 0 0 1.8531 -0.1865 -1.6189 H 0 0 0 0 0 0 1.8533 -2.4429 -0.4742 H 0 0 0 0 0 0 0.1745 -2.6629 -0.9098 H 0 0 0 0 0 0 -0.5064 -3.0851 -3.2628 H 0 0 0 0 0 0 0.1943 -3.9884 -5.4573 H 0 0 0 0 0 0 2.6068 -4.1791 -6.0213 H 0 0 0 0 0 0 4.3305 -3.4671 -4.3792 H 0 0 0 0 0 0 3.6571 -2.5603 -2.1776 H 0 0 0 0 0 0 1.0860 6.0973 1.7469 H 0 0 0 0 0 0 -0.2216 3.5083 -1.7273 H 0 0 0 0 0 0 0.2603 4.9634 -2.5066 H 0 0 0 0 0 0 1.4275 4.0803 -1.5485 H 0 0 0 0 0 0 0.5076 -0.0837 0.0041 N 0 3 0 0 0 0 -0.3669 -0.5208 0.2870 H 0 0 0 0 0 0 1.2035 -0.3118 0.7007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC02157497 > 2_S_8_4_1_3 > 8_R_9_7_2_31 > 9_S_30_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 50.4354 > 8.85928e-05 > 1 > 2_S_8_4_1_3 > 8_R_9_7_2_31 > 9_S_30_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 2_S_8_4_1_3 > 8_R_9_7_2_31 > 9_S_30_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > ZINC02157497-561 $$$$ ZINC02157499 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.7371 2.1368 -2.3383 C 0 0 0 0 0 0 3.8718 2.3005 -1.0706 C 0 0 2 0 0 0 3.6192 3.3624 -1.0334 H 0 0 0 0 0 0 4.7205 2.0834 0.1989 C 0 0 0 0 0 0 3.9321 2.4196 1.4679 C 0 0 0 0 0 0 2.5370 1.8363 1.4393 C 0 0 0 0 0 0 1.9025 1.4235 0.3252 C 0 0 0 0 0 0 2.5031 1.5146 -1.0830 C 0 0 2 0 0 0 2.6186 0.0611 -1.6414 C 0 0 2 0 0 0 2.9335 0.1056 -2.6816 H 0 0 0 0 0 0 1.3652 -0.8622 -1.4769 C 0 0 1 0 0 0 1.7528 -1.8571 -1.2432 H 0 0 0 0 0 0 0.3979 -0.5467 -0.3009 C 0 0 1 0 0 0 0.4984 -1.3261 0.4560 H 0 0 0 0 0 0 0.5097 0.8294 0.3884 C 0 0 0 0 0 0 -0.9006 -0.6215 -0.8722 O 0 0 0 0 0 0 -0.9209 -0.8001 -2.1811 C 0 0 0 0 0 0 -1.8927 -0.7210 -2.9311 O 0 0 0 0 0 0 0.4644 -1.1477 -2.6946 C 0 0 1 0 0 0 0.4538 -2.2299 -2.8325 H 0 0 0 0 0 0 0.7942 -0.5111 -4.0695 C 0 0 0 0 0 0 -0.0366 -0.1576 -6.3940 C 0 0 0 0 0 0 -1.0994 -0.5787 -7.4203 C 0 0 0 0 0 0 -0.9413 0.1875 -8.7164 C 0 0 0 0 0 0 -1.6160 1.4136 -8.9015 C 0 0 0 0 0 0 -1.4575 2.1325 -10.1018 C 0 0 0 0 0 0 -0.6262 1.6297 -11.1206 C 0 0 0 0 0 0 0.0454 0.4057 -10.9407 C 0 0 0 0 0 0 -0.1111 -0.3155 -9.7415 C 0 0 0 0 0 0 3.6645 -0.6201 -0.9908 O 0 0 0 0 0 0 1.5471 2.3346 -1.9861 C 0 0 0 0 0 0 4.1868 2.3699 -3.2486 H 0 0 0 0 0 0 5.5901 2.8166 -2.3085 H 0 0 0 0 0 0 5.1422 1.1299 -2.4383 H 0 0 0 0 0 0 5.6113 2.7132 0.1659 H 0 0 0 0 0 0 5.0939 1.0630 0.2652 H 0 0 0 0 0 0 3.8472 3.5001 1.5918 H 0 0 0 0 0 0 4.4623 2.0434 2.3440 H 0 0 0 0 0 0 2.0416 1.7683 2.3981 H 0 0 0 0 0 0 -0.1847 1.5464 -0.0495 H 0 0 0 0 0 0 0.1869 0.7323 1.4260 H 0 0 0 0 0 0 0.8071 0.5748 -3.9866 H 0 0 0 0 0 0 1.7880 -0.8204 -4.3965 H 0 0 0 0 0 0 -0.1202 0.9146 -6.2048 H 0 0 0 0 0 0 0.9605 -0.3304 -6.8038 H 0 0 0 0 0 0 -1.0326 -1.6466 -7.6358 H 0 0 0 0 0 0 -2.1048 -0.4048 -7.0320 H 0 0 0 0 0 0 -2.2641 1.8132 -8.1343 H 0 0 0 0 0 0 -1.9776 3.0691 -10.2470 H 0 0 0 0 0 0 -0.5090 2.1803 -12.0438 H 0 0 0 0 0 0 0.6769 0.0196 -11.7289 H 0 0 0 0 0 0 0.4078 -1.2564 -9.6260 H 0 0 0 0 0 0 4.3103 0.0212 -0.7209 H 0 0 0 0 0 0 0.5705 1.8722 -2.1091 H 0 0 0 0 0 0 1.3683 3.3253 -1.5644 H 0 0 0 0 0 0 1.9547 2.4850 -2.9845 H 0 0 0 0 0 0 -0.1821 -0.8958 -5.1216 N 0 3 0 0 0 0 -1.1112 -0.7181 -4.7442 H 0 0 0 0 0 0 -0.1108 -1.8874 -5.3034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC02157499 > 2_R_8_4_1_3 > 8_R_9_7_2_31 > 9_S_30_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 51.1443 > 8.61015e-05 > 1 > 2_R_8_4_1_3 > 8_R_9_7_2_31 > 9_S_30_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 2_R_8_4_1_3 > 8_R_9_7_2_31 > 9_S_30_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > ZINC02157499-562 $$$$ ZINC02157501 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.5777 -3.0699 7.5557 C 0 0 0 0 0 0 -4.8244 -2.1616 7.6476 C 0 0 1 0 0 0 -5.6771 -2.8365 7.7433 H 0 0 0 0 0 0 -4.7868 -1.3899 8.9807 C 0 0 0 0 0 0 -6.1097 -0.6706 9.2485 C 0 0 0 0 0 0 -6.6251 0.0343 8.0151 C 0 0 0 0 0 0 -6.1810 -0.1833 6.7615 C 0 0 0 0 0 0 -5.0919 -1.2205 6.4063 C 0 0 2 0 0 0 -5.5982 -2.0969 5.1984 C 0 0 1 0 0 0 -6.2510 -2.8566 5.6335 H 0 0 0 0 0 0 -6.4769 -1.4384 4.1016 C 0 0 1 0 0 0 -7.1430 -2.2443 3.7827 H 0 0 0 0 0 0 -7.4197 -0.3317 4.5769 C 0 0 1 0 0 0 -8.3288 -0.7624 4.9991 H 0 0 0 0 0 0 -6.7668 0.6030 5.5988 C 0 0 0 0 0 0 -7.7203 0.3706 3.3795 O 0 0 0 0 0 0 -6.9093 0.0890 2.3609 C 0 0 0 0 0 0 -6.8657 0.6406 1.2634 O 0 0 0 0 0 0 -5.8770 -0.9489 2.7696 C 0 0 1 0 0 0 -5.9014 -1.7806 2.0647 H 0 0 0 0 0 0 -4.4734 -0.3008 2.7386 C 0 0 0 0 0 0 -2.7823 0.7435 1.2415 C 0 0 0 0 0 0 -2.3999 1.0102 -0.2223 C 0 0 0 0 0 0 -1.1123 1.8010 -0.3165 C 0 0 0 0 0 0 0.1292 1.1313 -0.3718 C 0 0 0 0 0 0 1.3265 1.8688 -0.4459 C 0 0 0 0 0 0 1.2881 3.2759 -0.4655 C 0 0 0 0 0 0 0.0516 3.9468 -0.4136 C 0 0 0 0 0 0 -1.1473 3.2120 -0.3395 C 0 0 0 0 0 0 -4.5609 -2.8141 4.5574 O 0 0 0 0 0 0 -3.7936 -0.4427 6.0686 C 0 0 0 0 0 0 -3.4938 -3.6908 8.4490 H 0 0 0 0 0 0 -3.6130 -3.7617 6.7181 H 0 0 0 0 0 0 -2.6528 -2.4966 7.4910 H 0 0 0 0 0 0 -3.9687 -0.6697 8.9845 H 0 0 0 0 0 0 -4.5851 -2.0678 9.8117 H 0 0 0 0 0 0 -5.9816 0.0543 10.0535 H 0 0 0 0 0 0 -6.8698 -1.3791 9.5806 H 0 0 0 0 0 0 -7.4095 0.7572 8.1932 H 0 0 0 0 0 0 -5.9853 1.2053 5.1394 H 0 0 0 0 0 0 -7.5114 1.3151 5.9583 H 0 0 0 0 0 0 -3.7213 -0.9311 3.2092 H 0 0 0 0 0 0 -4.4918 0.6454 3.2799 H 0 0 0 0 0 0 -1.9787 0.1965 1.7386 H 0 0 0 0 0 0 -2.8915 1.6937 1.7681 H 0 0 0 0 0 0 -3.1886 1.5643 -0.7348 H 0 0 0 0 0 0 -2.2753 0.0740 -0.7693 H 0 0 0 0 0 0 0.1796 0.0518 -0.3641 H 0 0 0 0 0 0 2.2779 1.3574 -0.4930 H 0 0 0 0 0 0 2.2077 3.8412 -0.5269 H 0 0 0 0 0 0 0.0259 5.0275 -0.4361 H 0 0 0 0 0 0 -2.0868 3.7455 -0.3068 H 0 0 0 0 0 0 -4.1626 -3.3825 5.2057 H 0 0 0 0 0 0 -3.3910 0.0537 6.9509 H 0 0 0 0 0 0 -3.0048 -1.0885 5.6847 H 0 0 0 0 0 0 -3.9479 0.3465 5.3434 H 0 0 0 0 0 0 -4.0399 -0.0256 1.3469 N 0 3 0 0 0 0 -4.7856 0.4956 0.8935 H 0 0 0 0 0 0 -3.9315 -0.9052 0.8610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC02157501 > 2_S_8_4_1_3 > 8_R_9_7_2_31 > 9_R_30_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 37.9476 > 9.97945e-05 > 1 > 2_S_8_4_1_3 > 8_R_9_7_2_31 > 9_R_30_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 2_S_8_4_1_3 > 8_R_9_7_2_31 > 9_R_30_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > ZINC02157501-563 $$$$ ZINC02157523 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.9875 -3.9285 5.4531 C 0 0 0 0 0 0 2.4340 -4.3621 4.0493 C 0 0 0 0 0 0 1.5648 -3.7685 2.9480 C 0 0 0 0 0 0 0.6309 -4.5135 2.3247 C 0 0 0 0 0 0 -0.2410 -3.9714 1.2606 C 0 0 0 0 0 0 -1.0937 -4.6465 0.6940 O 0 0 0 0 0 0 -0.0504 -2.6565 0.9384 O 0 0 0 0 0 0 0.8993 -1.8585 1.5374 C 0 0 0 0 0 0 1.7453 -2.3581 2.5539 C 0 0 0 0 0 0 2.7116 -1.5034 3.1306 C 0 0 0 0 0 0 2.8301 -0.1680 2.7023 C 0 0 0 0 0 0 1.9958 0.3291 1.6855 C 0 0 0 0 0 0 1.0190 -0.5163 1.1097 C 0 0 0 0 0 0 0.0984 0.0241 0.0294 C 0 0 0 0 0 0 1.6585 1.9928 0.0421 C 0 0 0 0 0 0 2.1294 1.6458 1.3068 O 0 0 0 0 0 0 -0.6149 2.0571 -1.1667 C 0 0 0 0 0 0 -0.9772 3.5422 -0.9832 C 0 0 0 0 0 0 -1.7864 4.0546 -2.1557 C 0 0 0 0 0 0 -1.1425 4.6503 -3.2604 C 0 0 0 0 0 0 -1.8962 5.1131 -4.3568 C 0 0 0 0 0 0 -3.3070 4.9858 -4.3629 C 0 0 0 0 0 0 -3.9396 4.3915 -3.2539 C 0 0 0 0 0 0 -3.1908 3.9294 -2.1555 C 0 0 0 0 0 0 -4.1215 5.4063 -5.3899 O 0 0 0 0 0 0 -3.5231 6.0576 -6.5015 C 0 0 0 0 0 0 2.0483 -2.8494 5.5904 H 0 0 0 0 0 0 0.9576 -4.2298 5.6480 H 0 0 0 0 0 0 2.6130 -4.3917 6.2171 H 0 0 0 0 0 0 2.3663 -5.4504 4.0035 H 0 0 0 0 0 0 3.4848 -4.1307 3.8712 H 0 0 0 0 0 0 0.4813 -5.5484 2.5966 H 0 0 0 0 0 0 3.3739 -1.8569 3.9072 H 0 0 0 0 0 0 3.5725 0.4739 3.1573 H 0 0 0 0 0 0 -0.9253 -0.3061 0.2151 H 0 0 0 0 0 0 0.4106 -0.3973 -0.9278 H 0 0 0 0 0 0 2.2642 1.5226 -0.7365 H 0 0 0 0 0 0 1.7342 3.0762 -0.0567 H 0 0 0 0 0 0 -0.0468 1.9138 -2.0878 H 0 0 0 0 0 0 -1.5432 1.4947 -1.2882 H 0 0 0 0 0 0 -1.5562 3.6905 -0.0699 H 0 0 0 0 0 0 -0.0868 4.1643 -0.8860 H 0 0 0 0 0 0 -0.0684 4.7658 -3.2820 H 0 0 0 0 0 0 -1.3706 5.5660 -5.1841 H 0 0 0 0 0 0 -5.0164 4.2966 -3.2506 H 0 0 0 0 0 0 -3.7128 3.4861 -1.3197 H 0 0 0 0 0 0 -3.0007 6.9660 -6.1983 H 0 0 0 0 0 0 -2.8296 5.3980 -7.0245 H 0 0 0 0 0 0 -4.2998 6.3461 -7.2099 H 0 0 0 0 0 0 0.1426 1.5025 -0.0179 N 0 3 1 0 0 0 -0.3194 1.8169 0.8244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02157523 > 50_S_15_14_17_51 > 24.009 > 8.26143e-05 > 1 > 50_S_15_14_17_51 > 50_S_15_14_17_51 > ZINC02157523-564 $$$$ ZINC02157637 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9546 2.0730 -1.6383 C 0 0 0 0 0 0 0.7024 1.3428 -2.1501 C 0 0 0 0 0 0 -1.7705 1.6037 -2.1958 C 0 0 0 0 0 0 -1.9620 2.8011 -3.1402 C 0 0 0 0 0 0 -0.6203 1.0337 -0.0740 C 0 0 0 0 0 0 -1.5520 1.7889 0.8677 C 0 0 0 0 0 0 -1.3617 3.1748 1.0854 C 0 0 0 0 0 0 -2.2043 3.8748 1.9686 C 0 0 0 0 0 0 -3.2426 3.1969 2.6324 C 0 0 0 0 0 0 -3.4469 1.8168 2.4156 C 0 0 0 0 0 0 -2.6025 1.1102 1.5312 C 0 0 0 0 0 0 -2.7873 -0.2314 1.2965 O 0 0 0 0 0 0 -3.7759 -0.9055 1.9718 C 0 0 0 0 0 0 -4.6318 -0.3676 2.8701 C 0 0 0 0 0 0 -4.5399 1.0938 3.1160 C 0 0 0 0 0 0 -5.3206 1.6900 3.8575 O 0 0 0 0 0 0 -5.6871 -1.2138 3.4753 C 0 0 0 0 0 0 -5.9844 -1.1208 4.8534 C 0 0 0 0 0 0 -6.9695 -1.9455 5.4308 C 0 0 0 0 0 0 -7.6719 -2.8866 4.6391 C 0 0 0 0 0 0 -7.3658 -2.9817 3.2681 C 0 0 0 0 0 0 -6.3828 -2.1583 2.6871 C 0 0 0 0 0 0 -8.6476 -3.7317 5.1182 O 0 0 0 0 0 0 -9.0027 -3.6376 6.4903 C 0 0 0 0 0 0 -0.3759 3.8462 0.4160 O 0 0 0 0 0 0 2.8212 1.8212 -2.2519 H 0 0 0 0 0 0 1.8335 3.1563 -1.6835 H 0 0 0 0 0 0 2.2065 1.8079 -0.6114 H 0 0 0 0 0 0 0.8496 0.2615 -2.1220 H 0 0 0 0 0 0 0.5829 1.5990 -3.2034 H 0 0 0 0 0 0 -1.7765 0.6662 -2.7550 H 0 0 0 0 0 0 -2.6423 1.5645 -1.5405 H 0 0 0 0 0 0 -2.9065 2.7140 -3.6798 H 0 0 0 0 0 0 -1.9933 3.7429 -2.5900 H 0 0 0 0 0 0 -1.1744 2.8764 -3.8901 H 0 0 0 0 0 0 -0.9268 -0.0034 -0.2142 H 0 0 0 0 0 0 0.3529 1.0009 0.4160 H 0 0 0 0 0 0 -2.0754 4.9338 2.1463 H 0 0 0 0 0 0 -3.8874 3.7405 3.3109 H 0 0 0 0 0 0 -3.7859 -1.9526 1.7048 H 0 0 0 0 0 0 -5.4629 -0.4134 5.4824 H 0 0 0 0 0 0 -7.1678 -1.8362 6.4861 H 0 0 0 0 0 0 -7.8982 -3.6966 2.6574 H 0 0 0 0 0 0 -6.1830 -2.2556 1.6304 H 0 0 0 0 0 0 -9.7933 -4.3558 6.7074 H 0 0 0 0 0 0 -8.1572 -3.8730 7.1381 H 0 0 0 0 0 0 -9.3827 -2.6452 6.7371 H 0 0 0 0 0 0 -0.2370 4.7217 0.7655 H 0 0 0 0 0 0 -0.5225 1.7133 -1.3912 N 0 3 0 0 0 0 -0.4299 2.6902 -1.1188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02157637 > 37.9818 > 7.0444e-05 > 1 > ZINC02157637-565 $$$$ ZINC02157961 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.8528 -9.4894 -3.2724 C 0 0 0 0 0 0 0.5216 -8.8116 -3.3045 C 0 0 0 0 0 0 0.4205 -7.2807 -3.3542 C 0 0 0 0 0 0 1.8011 -6.6040 -3.3903 C 0 0 0 0 0 0 1.7079 -5.0840 -3.4344 C 0 0 0 0 0 0 1.9108 -4.4094 -4.5831 C 0 0 0 0 0 0 1.8166 -2.9363 -4.6693 C 0 0 0 0 0 0 1.9936 -2.3204 -5.7148 O 0 0 0 0 0 0 1.5088 -2.2844 -3.5077 O 0 0 0 0 0 0 1.3056 -2.9283 -2.3069 C 0 0 0 0 0 0 1.3926 -4.3354 -2.2026 C 0 0 0 0 0 0 1.1858 -4.9491 -0.9466 C 0 0 0 0 0 0 0.8915 -4.1710 0.1887 C 0 0 0 0 0 0 0.8124 -2.7705 0.0903 C 0 0 0 0 0 0 1.0097 -2.1487 -1.1655 C 0 0 0 0 0 0 0.9095 -0.6378 -1.2801 C 0 0 0 0 0 0 0.8462 -0.6962 1.2291 C 0 0 0 0 0 0 0.5003 -2.0473 1.2206 O 0 0 0 0 0 0 0.1370 1.4107 -0.0868 C 0 0 0 0 0 0 1.4889 2.0973 0.0404 C 0 0 0 0 0 0 2.0275 2.3884 1.3129 C 0 0 0 0 0 0 3.2841 3.0143 1.4284 C 0 0 0 0 0 0 4.0190 3.3671 0.2704 C 0 0 0 0 0 0 3.4669 3.0890 -0.9944 C 0 0 0 0 0 0 2.2106 2.4666 -1.1149 C 0 0 0 0 0 0 5.2530 3.9754 0.2876 O 0 0 0 0 0 0 5.8157 4.3286 1.5435 C 0 0 0 0 0 0 -1.4258 -9.1857 -2.3959 H 0 0 0 0 0 0 -1.4377 -9.2416 -4.1588 H 0 0 0 0 0 0 -0.7497 -10.5747 -3.2393 H 0 0 0 0 0 0 1.0780 -9.1728 -4.1709 H 0 0 0 0 0 0 1.0916 -9.1160 -2.4255 H 0 0 0 0 0 0 -0.1518 -6.9318 -2.4947 H 0 0 0 0 0 0 -0.1488 -6.9854 -4.2371 H 0 0 0 0 0 0 2.3187 -6.9483 -4.2874 H 0 0 0 0 0 0 2.4297 -6.9177 -2.5561 H 0 0 0 0 0 0 2.1434 -4.9368 -5.4970 H 0 0 0 0 0 0 1.2485 -6.0217 -0.8344 H 0 0 0 0 0 0 0.7315 -4.6577 1.1413 H 0 0 0 0 0 0 0.3674 -0.3613 -2.1858 H 0 0 0 0 0 0 1.9247 -0.2498 -1.3700 H 0 0 0 0 0 0 1.9322 -0.5756 1.2601 H 0 0 0 0 0 0 0.4088 -0.2342 2.1157 H 0 0 0 0 0 0 -0.3603 1.7544 -0.9958 H 0 0 0 0 0 0 -0.5016 1.7253 0.7403 H 0 0 0 0 0 0 1.4877 2.1464 2.2175 H 0 0 0 0 0 0 3.6659 3.2213 2.4175 H 0 0 0 0 0 0 4.0190 3.3687 -1.8815 H 0 0 0 0 0 0 1.8181 2.2863 -2.1061 H 0 0 0 0 0 0 5.9968 3.4484 2.1617 H 0 0 0 0 0 0 6.7756 4.8195 1.3820 H 0 0 0 0 0 0 5.1766 5.0270 2.0855 H 0 0 0 0 0 0 0.2260 -0.0727 -0.0966 N 0 3 1 0 0 0 -0.7275 -0.4010 -0.1577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 53 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02157961 > 53_S_17_16_19_54 > 19.4393 > 4.34852e-05 > 1 > 53_S_17_16_19_54 > 53_S_17_16_19_54 > ZINC02157961-566 $$$$ ZINC02158225 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.4853 -2.8442 -6.2480 C 0 0 0 0 0 0 -0.9146 -2.1991 -4.9424 C 0 0 0 0 0 0 -1.8465 -1.1410 -4.9536 C 0 0 0 0 0 0 -2.2520 -0.5274 -3.7513 C 0 0 0 0 0 0 -1.7196 -0.9690 -2.5185 C 0 0 0 0 0 0 -0.8072 -2.0483 -2.5073 C 0 0 0 0 0 0 -0.3997 -2.6500 -3.7099 C 0 0 0 0 0 0 0.5012 -3.6681 -3.6498 O 0 0 0 0 0 0 -2.1713 -0.2702 -1.3017 C 0 0 0 0 0 0 -3.0910 0.7087 -1.4082 C 0 0 0 0 0 0 -3.6564 1.1355 -2.7073 C 0 0 0 0 0 0 -4.4888 2.0313 -2.7822 O 0 0 0 0 0 0 -3.1739 0.4938 -3.8119 O 0 0 0 0 0 0 -1.5593 -0.6398 0.0446 C 0 0 0 0 0 0 0.1783 1.1430 0.1077 C 0 0 0 0 0 0 1.6888 1.4137 0.0138 C 0 0 0 0 0 0 2.4668 0.6966 1.1360 C 0 0 0 0 0 0 2.1180 -0.8021 1.1180 C 0 0 0 0 0 0 0.5977 -1.0295 1.1920 C 0 0 0 0 0 0 3.9909 0.9252 1.0491 C 0 0 0 0 0 0 4.3692 2.3943 1.0862 C 0 0 0 0 0 0 4.7844 3.0534 -0.0909 C 0 0 0 0 0 0 5.1231 4.4199 -0.0539 C 0 0 0 0 0 0 5.0506 5.1318 1.1587 C 0 0 0 0 0 0 4.6420 4.4764 2.3358 C 0 0 0 0 0 0 4.3027 3.1100 2.3006 C 0 0 0 0 0 0 -0.7703 -3.8967 -6.2662 H 0 0 0 0 0 0 -0.9532 -2.3584 -7.1052 H 0 0 0 0 0 0 0.5955 -2.7725 -6.3749 H 0 0 0 0 0 0 -2.2608 -0.7920 -5.8895 H 0 0 0 0 0 0 -0.4084 -2.4551 -1.5921 H 0 0 0 0 0 0 0.6642 -4.0801 -4.4873 H 0 0 0 0 0 0 -3.4452 1.2424 -0.5379 H 0 0 0 0 0 0 -1.7291 -1.7054 0.2105 H 0 0 0 0 0 0 -2.0746 -0.1209 0.8556 H 0 0 0 0 0 0 -0.3185 1.6403 -0.7268 H 0 0 0 0 0 0 -0.2231 1.5896 1.0197 H 0 0 0 0 0 0 2.0676 1.1017 -0.9612 H 0 0 0 0 0 0 1.8568 2.4913 0.0685 H 0 0 0 0 0 0 2.1328 1.1083 2.0907 H 0 0 0 0 0 0 2.6026 -1.3042 1.9579 H 0 0 0 0 0 0 2.5213 -1.2685 0.2170 H 0 0 0 0 0 0 0.2150 -0.6899 2.1568 H 0 0 0 0 0 0 0.3956 -2.1008 1.1344 H 0 0 0 0 0 0 4.4949 0.4252 1.8781 H 0 0 0 0 0 0 4.3938 0.4747 0.1404 H 0 0 0 0 0 0 4.8509 2.5188 -1.0274 H 0 0 0 0 0 0 5.4460 4.9233 -0.9542 H 0 0 0 0 0 0 5.3167 6.1792 1.1876 H 0 0 0 0 0 0 4.5962 5.0227 3.2673 H 0 0 0 0 0 0 3.9981 2.6168 3.2123 H 0 0 0 0 0 0 -0.1064 -0.3183 0.0918 N 0 3 0 0 0 0 0.2877 -0.6728 -0.7700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02158225 > 34.5396 > 9.82422e-05 > 1 > ZINC02158225-567 $$$$ ZINC02158326 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.0568 -3.0985 -0.0781 C 0 0 0 0 0 0 1.3114 -2.2407 -0.0696 C 0 0 0 0 0 0 2.5415 -2.7897 -0.0928 C 0 0 0 0 0 0 3.7756 -1.9731 -0.0847 C 0 0 0 0 0 0 4.8977 -2.4668 -0.1117 O 0 0 0 0 0 0 3.5996 -0.6163 -0.0478 O 0 0 0 0 0 0 2.3615 -0.0124 -0.0231 C 0 0 0 0 0 0 1.1722 -0.7756 -0.0339 C 0 0 0 0 0 0 -0.0770 -0.1169 -0.0143 C 0 0 0 0 0 0 -0.1391 1.2888 0.0218 C 0 0 0 0 0 0 1.0420 2.0524 0.0477 C 0 0 0 0 0 0 2.2964 1.3993 0.0120 C 0 0 0 0 0 0 3.5734 2.2212 0.0097 C 0 0 0 0 0 0 2.0385 4.1370 0.5412 C 0 0 0 0 0 0 0.9400 3.4250 0.0638 O 0 0 0 0 0 0 4.4909 4.5026 -0.1569 C 0 0 0 0 0 0 4.3636 5.8405 -0.9092 C 0 0 0 0 0 0 5.6200 6.6730 -0.7583 C 0 0 0 0 0 0 5.7509 7.5664 0.3226 C 0 0 0 0 0 0 6.9276 8.3214 0.4745 C 0 0 0 0 0 0 7.9910 8.1955 -0.4530 C 0 0 0 0 0 0 7.8599 7.3063 -1.5443 C 0 0 0 0 0 0 6.6713 6.5482 -1.6901 C 0 0 0 0 0 0 8.9269 7.2247 -2.4138 O 0 0 0 0 0 0 8.7774 6.4858 -3.6161 C 0 0 0 0 0 0 9.1726 8.9000 -0.3601 O 0 0 0 0 0 0 9.3210 9.8490 0.6854 C 0 0 0 0 0 0 -0.5547 -2.8793 -0.9541 H 0 0 0 0 0 0 0.3010 -4.1614 -0.1039 H 0 0 0 0 0 0 -0.5394 -2.9187 0.8173 H 0 0 0 0 0 0 2.6664 -3.8626 -0.1187 H 0 0 0 0 0 0 -1.0001 -0.6786 -0.0268 H 0 0 0 0 0 0 -1.1029 1.7798 0.0344 H 0 0 0 0 0 0 4.0370 2.1349 0.9941 H 0 0 0 0 0 0 4.2754 1.8140 -0.7203 H 0 0 0 0 0 0 2.1787 3.9571 1.6100 H 0 0 0 0 0 0 1.8426 5.1982 0.3839 H 0 0 0 0 0 0 4.6883 4.6774 0.9025 H 0 0 0 0 0 0 5.3637 3.9760 -0.5485 H 0 0 0 0 0 0 4.1800 5.6723 -1.9719 H 0 0 0 0 0 0 3.5214 6.4286 -0.5429 H 0 0 0 0 0 0 4.9568 7.6879 1.0454 H 0 0 0 0 0 0 6.9944 8.9960 1.3145 H 0 0 0 0 0 0 6.5595 5.8643 -2.5167 H 0 0 0 0 0 0 8.6488 5.4217 -3.4160 H 0 0 0 0 0 0 7.9368 6.8501 -4.2081 H 0 0 0 0 0 0 9.6781 6.5997 -4.2196 H 0 0 0 0 0 0 10.2947 10.3310 0.5960 H 0 0 0 0 0 0 8.5614 10.6297 0.6273 H 0 0 0 0 0 0 9.2790 9.3728 1.6657 H 0 0 0 0 0 0 3.2934 3.6394 -0.3072 N 0 3 1 0 0 0 3.0336 3.6546 -1.2840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 51 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02158326 > 51_S_14_13_16_52 > 32.856 > 5.68757e-05 > 1 > 51_S_14_13_16_52 > 51_S_14_13_16_52 > ZINC02158326-568 $$$$ ZINC02158372 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -2.0896 -6.7367 -10.0033 C 0 0 0 0 0 0 -2.1172 -5.2124 -9.8447 C 0 0 0 0 0 0 -2.1590 -4.7756 -8.3737 C 0 0 0 0 0 0 -2.1905 -3.2459 -8.2182 C 0 0 0 0 0 0 -2.2268 -2.8055 -6.7602 C 0 0 0 0 0 0 -3.3718 -2.3777 -6.1928 C 0 0 0 0 0 0 -3.4503 -1.9546 -4.7782 C 0 0 0 0 0 0 -4.4921 -1.5707 -4.2575 O 0 0 0 0 0 0 -2.2860 -2.0212 -4.0650 O 0 0 0 0 0 0 -1.0888 -2.4385 -4.6038 C 0 0 0 0 0 0 -0.9915 -2.8450 -5.9542 C 0 0 0 0 0 0 0.2612 -3.2549 -6.4637 C 0 0 0 0 0 0 1.4002 -3.2638 -5.6369 C 0 0 0 0 0 0 1.3088 -2.8521 -4.2955 C 0 0 0 0 0 0 0.0562 -2.4487 -3.7750 C 0 0 0 0 0 0 -0.0514 -2.0193 -2.3225 C 0 0 0 0 0 0 2.4585 -2.0999 -2.3689 C 0 0 0 0 0 0 2.4424 -2.8959 -3.5139 O 0 0 0 0 0 0 1.1528 -2.0283 -0.1395 C 0 0 0 0 0 0 1.2530 -0.5201 0.0332 C 0 0 0 0 0 0 0.0738 0.2628 0.1736 C 0 0 0 0 0 0 0.1517 1.6663 0.3236 C 0 0 0 0 0 0 1.4252 2.2545 0.3386 C 0 0 0 0 0 0 2.5713 1.4989 0.2190 C 0 0 0 0 0 0 2.5252 0.1046 0.0706 C 0 0 0 0 0 0 3.6580 2.3073 0.2692 O 0 0 0 0 0 0 3.1599 3.6114 0.4430 C 0 0 0 0 0 0 1.7556 3.5628 0.4686 O 0 0 0 0 0 0 -1.2120 -7.1708 -9.5235 H 0 0 0 0 0 0 -2.9752 -7.1971 -9.5637 H 0 0 0 0 0 0 -2.0620 -7.0169 -11.0569 H 0 0 0 0 0 0 -2.9850 -4.8139 -10.3726 H 0 0 0 0 0 0 -1.2394 -4.7858 -10.3320 H 0 0 0 0 0 0 -1.2981 -5.1934 -7.8518 H 0 0 0 0 0 0 -3.0408 -5.2048 -7.8950 H 0 0 0 0 0 0 -3.0889 -2.8777 -8.7167 H 0 0 0 0 0 0 -1.3574 -2.7675 -8.7344 H 0 0 0 0 0 0 -4.2881 -2.3400 -6.7641 H 0 0 0 0 0 0 0.3682 -3.5682 -7.4920 H 0 0 0 0 0 0 2.3504 -3.5846 -6.0421 H 0 0 0 0 0 0 -0.9541 -2.4338 -1.8708 H 0 0 0 0 0 0 -0.1435 -0.9326 -2.3093 H 0 0 0 0 0 0 2.4899 -1.0405 -2.6362 H 0 0 0 0 0 0 3.3484 -2.3493 -1.7884 H 0 0 0 0 0 0 1.9936 -2.5021 0.3703 H 0 0 0 0 0 0 0.2551 -2.3920 0.3640 H 0 0 0 0 0 0 -0.9047 -0.1975 0.1748 H 0 0 0 0 0 0 -0.7352 2.2752 0.4316 H 0 0 0 0 0 0 3.4489 -0.4511 -0.0047 H 0 0 0 0 0 0 3.4911 4.2478 -0.3790 H 0 0 0 0 0 0 3.5284 4.0240 1.3837 H 0 0 0 0 0 0 1.1365 -2.4623 -1.5608 N 0 3 1 0 0 0 1.0764 -3.4705 -1.5354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 52 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02158372 > 52_S_17_16_19_53 > 28.4643 > 7.97506e-05 > 1 > 52_S_17_16_19_53 > 52_S_17_16_19_53 > ZINC02158372-569 $$$$ ZINC02159678 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.7565 6.2117 6.4819 C 0 0 0 0 0 0 -6.5920 6.3586 5.2120 C 0 0 0 0 0 0 -7.8394 6.8892 5.2096 C 0 0 0 0 0 0 -8.6330 6.9899 3.9438 C 0 0 0 0 0 0 -9.7734 7.4451 3.8971 O 0 0 0 0 0 0 -8.0268 6.5404 2.8089 O 0 0 0 0 0 0 -6.7583 6.0107 2.7743 C 0 0 0 0 0 0 -5.9877 5.8904 3.9500 C 0 0 0 0 0 0 -4.6908 5.3337 3.8739 C 0 0 0 0 0 0 -4.1668 4.9044 2.6382 C 0 0 0 0 0 0 -4.9353 5.0365 1.4573 C 0 0 0 0 0 0 -6.2361 5.5823 1.5313 C 0 0 0 0 0 0 -7.0936 5.7177 0.2809 C 0 0 0 0 0 0 -4.4576 4.5981 0.2407 O 0 0 0 0 0 0 -3.0773 4.4927 0.0947 C 0 0 0 0 0 0 -2.7805 4.2910 2.5802 C 0 0 0 0 0 0 -1.1988 3.0620 1.1201 C 0 0 0 0 0 0 -1.1915 1.8309 0.1914 C 0 0 1 0 0 0 -1.4669 2.1513 -0.8148 H 0 0 0 0 0 0 0.2057 1.2016 0.0723 C 0 0 0 0 0 0 -2.2328 0.8235 0.6594 C 0 0 0 0 0 0 -2.0746 0.1374 1.8850 C 0 0 0 0 0 0 -3.0740 -0.7452 2.3365 C 0 0 0 0 0 0 -4.2355 -0.9479 1.5684 C 0 0 0 0 0 0 -4.3947 -0.2740 0.3434 C 0 0 0 0 0 0 -3.3965 0.6080 -0.1118 C 0 0 0 0 0 0 -8.5299 7.4004 6.4720 C 0 0 0 0 0 0 -4.8347 6.7881 6.4002 H 0 0 0 0 0 0 -6.2688 6.5546 7.3793 H 0 0 0 0 0 0 -5.5019 5.1650 6.6493 H 0 0 0 0 0 0 -4.0903 5.2312 4.7657 H 0 0 0 0 0 0 -7.4190 6.7514 0.1577 H 0 0 0 0 0 0 -6.5708 5.4269 -0.6292 H 0 0 0 0 0 0 -7.9844 5.0949 0.3691 H 0 0 0 0 0 0 -2.6118 5.4808 0.1128 H 0 0 0 0 0 0 -2.8758 4.0200 -0.8673 H 0 0 0 0 0 0 -2.6514 3.5969 3.4125 H 0 0 0 0 0 0 -2.0436 5.0879 2.6936 H 0 0 0 0 0 0 -0.8013 2.7630 2.0919 H 0 0 0 0 0 0 -0.5379 3.8452 0.7449 H 0 0 0 0 0 0 0.5859 0.8477 1.0311 H 0 0 0 0 0 0 0.1897 0.3465 -0.6058 H 0 0 0 0 0 0 0.9307 1.9132 -0.3248 H 0 0 0 0 0 0 -1.1868 0.2664 2.4882 H 0 0 0 0 0 0 -2.9480 -1.2805 3.2681 H 0 0 0 0 0 0 -4.9981 -1.6345 1.9108 H 0 0 0 0 0 0 -5.2813 -0.4465 -0.2520 H 0 0 0 0 0 0 -3.5383 1.1037 -1.0627 H 0 0 0 0 0 0 -8.7630 6.5674 7.1352 H 0 0 0 0 0 0 -7.8861 8.0999 7.0046 H 0 0 0 0 0 0 -9.4622 7.9298 6.2726 H 0 0 0 0 0 0 -2.5763 3.5840 1.2993 N 0 3 2 0 0 0 -3.1698 2.7620 1.3373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 52 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02159678 > 18_S_17_21_20_19 > 52_S_15_16_17_53 > 28.8727 > 9.44285e-05 > 1 > 18_S_17_21_20_19 > 52_S_15_16_17_53 > 18_S_17_21_20_19 > 52_S_15_16_17_53 > ZINC02159678-570 $$$$ ZINC02159989 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.0053 4.1907 -0.6785 C 0 0 0 0 0 0 1.2892 3.4589 -0.3500 C 0 0 0 0 0 0 2.5018 4.1884 -0.3088 C 0 0 0 0 0 0 3.7202 3.5371 -0.0018 C 0 0 0 0 0 0 3.7003 2.1492 0.2682 C 0 0 0 0 0 0 2.4961 1.4192 0.2294 C 0 0 0 0 0 0 1.2827 2.0711 -0.0915 C 0 0 0 0 0 0 0.0847 1.3876 -0.1085 O 0 0 0 0 0 0 0.1344 0.0099 -0.3026 C 0 0 0 0 0 0 2.5062 -0.0665 0.5366 C 0 0 0 0 0 0 1.0201 -2.0073 1.0472 C 0 0 0 0 0 0 1.2629 -2.8892 -0.1958 C 0 0 0 0 0 0 1.1138 -4.3571 0.1433 C 0 0 0 0 0 0 2.2417 -5.1256 0.4998 C 0 0 0 0 0 0 2.0977 -6.4879 0.8282 C 0 0 0 0 0 0 0.8208 -7.1008 0.8047 C 0 0 0 0 0 0 -0.2979 -6.3248 0.4453 C 0 0 0 0 0 0 -0.1586 -4.9639 0.1145 C 0 0 0 0 0 0 0.5864 -8.4218 1.1126 O 0 0 0 0 0 0 1.6978 -9.2485 1.4276 C 0 0 0 0 0 0 4.9503 4.3518 0.0234 C 0 0 0 0 0 0 6.2297 3.8126 0.3115 C 0 0 0 0 0 0 7.3758 4.6293 0.3247 C 0 0 0 0 0 0 7.2642 6.0017 0.0495 C 0 0 0 0 0 0 6.0035 6.5523 -0.2389 C 0 0 0 0 0 0 4.8479 5.7376 -0.2542 C 0 0 0 0 0 0 3.5289 6.3684 -0.5678 C 0 0 0 0 0 0 3.4024 7.5669 -0.8109 O 0 0 0 0 0 0 2.4481 5.5399 -0.5729 O 0 0 0 0 0 0 -0.2095 4.9492 0.0780 H 0 0 0 0 0 0 0.0811 4.6937 -1.6423 H 0 0 0 0 0 0 -0.8698 3.5300 -0.7292 H 0 0 0 0 0 0 4.6143 1.6298 0.5094 H 0 0 0 0 0 0 -0.8692 -0.3946 -0.1575 H 0 0 0 0 0 0 0.4737 -0.2198 -1.3154 H 0 0 0 0 0 0 3.1441 -0.2624 1.4001 H 0 0 0 0 0 0 2.9422 -0.5805 -0.3204 H 0 0 0 0 0 0 1.7138 -2.2898 1.8413 H 0 0 0 0 0 0 0.0213 -2.2085 1.4385 H 0 0 0 0 0 0 0.5572 -2.6538 -0.9937 H 0 0 0 0 0 0 2.2595 -2.7346 -0.6102 H 0 0 0 0 0 0 3.2292 -4.6877 0.5216 H 0 0 0 0 0 0 2.9827 -7.0465 1.0939 H 0 0 0 0 0 0 -1.2741 -6.7886 0.4204 H 0 0 0 0 0 0 -1.0395 -4.4035 -0.1634 H 0 0 0 0 0 0 2.4059 -9.2983 0.5994 H 0 0 0 0 0 0 2.2124 -8.9005 2.3241 H 0 0 0 0 0 0 1.3479 -10.2623 1.6223 H 0 0 0 0 0 0 6.3684 2.7664 0.5279 H 0 0 0 0 0 0 8.3446 4.2040 0.5458 H 0 0 0 0 0 0 8.1421 6.6327 0.0583 H 0 0 0 0 0 0 5.9272 7.6106 -0.4505 H 0 0 0 0 0 0 1.1327 -0.5468 0.8013 N 0 3 2 0 0 0 0.8699 -0.1068 1.6734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 29 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 53 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02159989 > 53_S_9_10_11_54 > 41.0696 > 5.07014e-05 > 1 > 53_S_9_10_11_54 > 53_S_9_10_11_54 > ZINC02159989-571 $$$$ ZINC02160255 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.9069 3.2386 -2.0947 C 0 0 0 0 0 0 -1.3893 1.8435 -1.7266 C 0 0 0 0 0 0 -1.5302 1.5435 -0.2246 C 0 0 0 0 0 0 -1.0082 0.1615 0.1498 C 0 0 0 0 0 0 -1.8564 -0.8561 0.3932 C 0 0 0 0 0 0 -1.3929 -2.2148 0.7469 C 0 0 0 0 0 0 -2.1739 -3.1341 0.9709 O 0 0 0 0 0 0 -0.0401 -2.3891 0.8079 O 0 0 0 0 0 0 0.8703 -1.3792 0.5784 C 0 0 0 0 0 0 0.4456 -0.0714 0.2487 C 0 0 0 0 0 0 1.4091 0.9412 0.0464 C 0 0 0 0 0 0 2.7839 0.6528 0.1557 C 0 0 0 0 0 0 3.2107 -0.6600 0.4652 C 0 0 0 0 0 0 2.2501 -1.6719 0.6872 C 0 0 0 0 0 0 2.6817 -3.0869 1.0457 C 0 0 0 0 0 0 4.5489 -0.9586 0.6028 O 0 0 0 0 0 0 5.4564 -0.1299 -0.0504 C 0 0 0 0 0 0 3.8033 1.7572 -0.0513 C 0 0 0 0 0 0 6.2257 2.2991 0.1175 C 0 0 0 0 0 0 6.1316 3.6349 0.8894 C 0 0 1 0 0 0 5.1914 4.1269 0.6376 H 0 0 0 0 0 0 6.1520 3.4495 2.4191 C 0 0 0 0 0 0 7.2399 4.5733 0.4363 C 0 0 0 0 0 0 8.5925 4.3003 0.7458 C 0 0 0 0 0 0 9.6106 5.1691 0.3086 C 0 0 0 0 0 0 9.2864 6.3157 -0.4398 C 0 0 0 0 0 0 7.9426 6.5953 -0.7491 C 0 0 0 0 0 0 6.9224 5.7283 -0.3129 C 0 0 0 0 0 0 -2.9626 3.3473 -1.8421 H 0 0 0 0 0 0 -1.3564 4.0205 -1.5711 H 0 0 0 0 0 0 -1.8067 3.4217 -3.1652 H 0 0 0 0 0 0 -0.3507 1.7537 -2.0432 H 0 0 0 0 0 0 -1.9430 1.0962 -2.2978 H 0 0 0 0 0 0 -2.5913 1.5934 0.0268 H 0 0 0 0 0 0 -1.0533 2.3060 0.3918 H 0 0 0 0 0 0 -2.9248 -0.7119 0.3271 H 0 0 0 0 0 0 1.0956 1.9462 -0.1940 H 0 0 0 0 0 0 2.2373 -3.8031 0.3535 H 0 0 0 0 0 0 3.7616 -3.2251 1.0122 H 0 0 0 0 0 0 2.3418 -3.3383 2.0510 H 0 0 0 0 0 0 6.4631 -0.4324 0.2439 H 0 0 0 0 0 0 5.3567 -0.2245 -1.1344 H 0 0 0 0 0 0 3.4625 2.6553 0.4648 H 0 0 0 0 0 0 3.8491 1.9852 -1.1176 H 0 0 0 0 0 0 7.1824 1.8284 0.3499 H 0 0 0 0 0 0 6.2351 2.4853 -0.9584 H 0 0 0 0 0 0 7.0579 2.9482 2.7625 H 0 0 0 0 0 0 6.1164 4.4192 2.9197 H 0 0 0 0 0 0 5.2974 2.8793 2.7825 H 0 0 0 0 0 0 8.8705 3.4319 1.3248 H 0 0 0 0 0 0 10.6439 4.9621 0.5507 H 0 0 0 0 0 0 10.0685 6.9847 -0.7714 H 0 0 0 0 0 0 7.6968 7.4811 -1.3184 H 0 0 0 0 0 0 5.8985 5.9709 -0.5592 H 0 0 0 0 0 0 5.1366 1.3465 0.4457 N 0 3 2 0 0 0 5.0736 1.3144 1.4540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 55 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02160255 > 20_S_19_23_22_21 > 55_S_17_18_19_56 > 28.3124 > 5.24219e-05 > 1 > 20_S_19_23_22_21 > 55_S_17_18_19_56 > 20_S_19_23_22_21 > 55_S_17_18_19_56 > ZINC02160255-572 $$$$ ZINC02160258 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.3232 5.6783 -1.3588 C 0 0 0 0 0 0 -1.2243 4.1503 -1.4301 C 0 0 0 0 0 0 -1.4910 3.4816 -0.0709 C 0 0 0 0 0 0 -1.3850 1.9625 -0.1330 C 0 0 0 0 0 0 -2.4896 1.1917 -0.1479 C 0 0 0 0 0 0 -2.4327 -0.2838 -0.2204 C 0 0 0 0 0 0 -3.4448 -0.9773 -0.2291 O 0 0 0 0 0 0 -1.1840 -0.8328 -0.2797 O 0 0 0 0 0 0 -0.0223 -0.0902 -0.2568 C 0 0 0 0 0 0 -0.0569 1.3211 -0.1775 C 0 0 0 0 0 0 1.1558 2.0438 -0.1302 C 0 0 0 0 0 0 2.3922 1.3698 -0.1768 C 0 0 0 0 0 0 2.4283 -0.0411 -0.2765 C 0 0 0 0 0 0 1.2179 -0.7692 -0.3054 C 0 0 0 0 0 0 1.2282 -2.2891 -0.3878 C 0 0 0 0 0 0 3.6259 -0.7235 -0.2951 O 0 0 0 0 0 0 4.7540 -0.0241 -0.7148 C 0 0 0 0 0 0 3.6844 2.1614 -0.1133 C 0 0 0 0 0 0 6.1321 1.9774 0.1380 C 0 0 0 0 0 0 7.2475 1.2497 0.9204 C 0 0 2 0 0 0 7.3825 0.2511 0.5035 H 0 0 0 0 0 0 6.9170 1.0722 2.4151 C 0 0 0 0 0 0 8.5693 1.9791 0.7334 C 0 0 0 0 0 0 8.7839 3.2523 1.3104 C 0 0 0 0 0 0 10.0069 3.9229 1.1170 C 0 0 0 0 0 0 11.0234 3.3282 0.3471 C 0 0 0 0 0 0 10.8181 2.0604 -0.2278 C 0 0 0 0 0 0 9.5962 1.3876 -0.0357 C 0 0 0 0 0 0 -2.3150 5.9949 -1.0332 H 0 0 0 0 0 0 -0.5948 6.0942 -0.6623 H 0 0 0 0 0 0 -1.1416 6.1268 -2.3362 H 0 0 0 0 0 0 -0.2414 3.8742 -1.8107 H 0 0 0 0 0 0 -1.9444 3.7808 -2.1622 H 0 0 0 0 0 0 -2.5042 3.7463 0.2373 H 0 0 0 0 0 0 -0.8415 3.8728 0.7125 H 0 0 0 0 0 0 -3.4734 1.6366 -0.1166 H 0 0 0 0 0 0 1.1413 3.1211 -0.0582 H 0 0 0 0 0 0 0.6179 -2.6254 -1.2269 H 0 0 0 0 0 0 2.2270 -2.7023 -0.5230 H 0 0 0 0 0 0 0.8082 -2.7160 0.5235 H 0 0 0 0 0 0 5.6202 -0.6699 -0.5678 H 0 0 0 0 0 0 4.6770 0.2311 -1.7744 H 0 0 0 0 0 0 3.5986 2.9444 0.6421 H 0 0 0 0 0 0 3.8376 2.6484 -1.0781 H 0 0 0 0 0 0 6.4241 2.1035 -0.9066 H 0 0 0 0 0 0 6.0206 2.9837 0.5463 H 0 0 0 0 0 0 6.0401 0.4453 2.5763 H 0 0 0 0 0 0 7.7467 0.5852 2.9315 H 0 0 0 0 0 0 6.7450 2.0247 2.9179 H 0 0 0 0 0 0 8.0250 3.7297 1.9124 H 0 0 0 0 0 0 10.1721 4.8936 1.5637 H 0 0 0 0 0 0 11.9642 3.8415 0.2028 H 0 0 0 0 0 0 11.6041 1.6031 -0.8128 H 0 0 0 0 0 0 9.4675 0.4122 -0.4830 H 0 0 0 0 0 0 4.8269 1.2764 0.2005 N 0 3 2 0 0 0 4.6983 0.9869 1.1603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 55 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02160258 > 20_R_19_23_22_21 > 55_S_17_18_19_56 > 28.1821 > 4.60636e-05 > 1 > 20_R_19_23_22_21 > 55_S_17_18_19_56 > 20_R_19_23_22_21 > 55_S_17_18_19_56 > ZINC02160258-573 $$$$ ZINC02160434 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.1117 -0.0064 -0.0343 C 0 0 0 0 0 0 -0.0702 1.5183 -0.0514 C 0 0 0 0 0 0 -0.7755 2.0396 1.1949 C 0 0 0 0 0 0 -2.0719 2.4027 1.1546 C 0 0 0 0 0 0 -2.7991 2.9008 2.3415 C 0 0 0 0 0 0 -3.9791 3.2334 2.2931 O 0 0 0 0 0 0 -2.0799 2.9678 3.5000 O 0 0 0 0 0 0 -0.7491 2.6185 3.5929 C 0 0 0 0 0 0 -0.0346 2.1498 2.4663 C 0 0 0 0 0 0 1.3341 1.8270 2.5974 C 0 0 0 0 0 0 1.9832 1.9550 3.8415 C 0 0 0 0 0 0 1.2644 2.4047 4.9741 C 0 0 0 0 0 0 -0.1002 2.7462 4.8436 C 0 0 0 0 0 0 -0.8908 3.2557 6.0404 C 0 0 0 0 0 0 1.8854 2.5645 6.1943 O 0 0 0 0 0 0 3.0436 1.8271 6.4239 C 0 0 0 0 0 0 3.4565 1.6149 3.9614 C 0 0 0 0 0 0 5.4223 1.7299 5.4454 C 0 0 0 0 0 0 6.1657 2.6246 6.4536 C 0 0 0 0 0 0 7.6000 2.1724 6.6255 C 0 0 0 0 0 0 7.9221 1.1863 7.5830 C 0 0 0 0 0 0 9.2544 0.7554 7.7317 C 0 0 0 0 0 0 10.2684 1.3077 6.9266 C 0 0 0 0 0 0 9.9512 2.2938 5.9734 C 0 0 0 0 0 0 8.6199 2.7268 5.8221 C 0 0 0 0 0 0 -0.8520 -0.5127 0.0369 H 0 0 0 0 0 0 0.5917 -0.3490 -0.9517 H 0 0 0 0 0 0 0.7220 -0.3418 0.8032 H 0 0 0 0 0 0 0.8761 2.0387 -0.2004 H 0 0 0 0 0 0 -0.6753 1.7669 -0.9252 H 0 0 0 0 0 0 -2.6368 2.3309 0.2367 H 0 0 0 0 0 0 1.8922 1.4790 1.7410 H 0 0 0 0 0 0 -1.7922 2.6575 6.1791 H 0 0 0 0 0 0 -0.3267 3.2188 6.9714 H 0 0 0 0 0 0 -1.1974 4.2889 5.8738 H 0 0 0 0 0 0 3.4594 2.1483 7.3794 H 0 0 0 0 0 0 2.8163 0.7596 6.4763 H 0 0 0 0 0 0 3.5608 0.5285 3.9427 H 0 0 0 0 0 0 3.9965 2.0129 3.1005 H 0 0 0 0 0 0 5.4372 0.6893 5.7752 H 0 0 0 0 0 0 5.9679 1.7605 4.5000 H 0 0 0 0 0 0 6.1631 3.6655 6.1254 H 0 0 0 0 0 0 5.6871 2.6109 7.4334 H 0 0 0 0 0 0 7.1605 0.7543 8.2165 H 0 0 0 0 0 0 9.5042 0.0040 8.4680 H 0 0 0 0 0 0 11.2919 0.9796 7.0451 H 0 0 0 0 0 0 10.7348 2.7209 5.3629 H 0 0 0 0 0 0 8.4000 3.4902 5.0895 H 0 0 0 0 0 0 4.0227 2.1625 5.2137 N 0 3 2 0 0 0 4.0333 3.1663 5.0942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 49 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02160434 > 49_S_16_17_18_50 > 26.3983 > 7.46497e-05 > 1 > 49_S_16_17_18_50 > 49_S_16_17_18_50 > ZINC02160434-574 $$$$ ZINC02160569 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.4476 8.2577 0.8160 C 0 0 0 0 0 0 0.2487 7.6545 -0.4090 C 0 0 0 0 0 0 1.4111 6.7276 -0.0268 C 0 0 0 0 0 0 2.1106 6.1267 -1.2578 C 0 0 0 0 0 0 3.2545 5.1916 -0.8845 C 0 0 0 0 0 0 4.5369 5.5888 -0.9937 C 0 0 0 0 0 0 5.6759 4.7191 -0.6303 C 0 0 0 0 0 0 6.8408 5.0890 -0.7373 O 0 0 0 0 0 0 5.3555 3.4763 -0.1642 O 0 0 0 0 0 0 4.0608 3.0173 -0.0431 C 0 0 0 0 0 0 2.9595 3.8311 -0.3954 C 0 0 0 0 0 0 1.6499 3.3146 -0.2809 C 0 0 0 0 0 0 1.4362 2.0057 0.1949 C 0 0 0 0 0 0 2.5360 1.1975 0.5669 C 0 0 0 0 0 0 3.8487 1.7031 0.4358 C 0 0 0 0 0 0 5.0511 0.8456 0.8047 C 0 0 0 0 0 0 2.3541 -0.0955 1.0073 O 0 0 0 0 0 0 1.1149 -0.4216 1.5534 C 0 0 0 0 0 0 0.0234 1.4658 0.3024 C 0 0 0 0 0 0 -1.3227 -0.5519 0.7329 C 0 0 0 0 0 0 -1.3404 -2.0587 0.5674 C 0 0 0 0 0 0 -1.3658 -2.6276 -0.7255 C 0 0 0 0 0 0 -1.3634 -4.0271 -0.8803 C 0 0 0 0 0 0 -1.3402 -4.8623 0.2523 C 0 0 0 0 0 0 -1.3256 -4.2995 1.5422 C 0 0 0 0 0 0 -1.3283 -2.9007 1.7016 C 0 0 0 0 0 0 -0.8663 7.4838 1.4595 H 0 0 0 0 0 0 0.2467 8.8507 1.4128 H 0 0 0 0 0 0 -1.2641 8.9150 0.5145 H 0 0 0 0 0 0 0.6171 8.4627 -1.0431 H 0 0 0 0 0 0 -0.4826 7.1072 -1.0050 H 0 0 0 0 0 0 1.0420 5.9380 0.6271 H 0 0 0 0 0 0 2.1405 7.2879 0.5610 H 0 0 0 0 0 0 2.5147 6.9519 -1.8472 H 0 0 0 0 0 0 1.4093 5.6178 -1.9194 H 0 0 0 0 0 0 4.7796 6.5798 -1.3485 H 0 0 0 0 0 0 0.8021 3.9232 -0.5580 H 0 0 0 0 0 0 5.6496 0.6390 -0.0831 H 0 0 0 0 0 0 5.6842 1.3717 1.5202 H 0 0 0 0 0 0 4.7739 -0.1083 1.2517 H 0 0 0 0 0 0 0.9615 0.0967 2.5025 H 0 0 0 0 0 0 1.1038 -1.4988 1.7276 H 0 0 0 0 0 0 -0.5440 1.7392 -0.5888 H 0 0 0 0 0 0 -0.4586 1.9402 1.1591 H 0 0 0 0 0 0 -1.6557 -0.2748 1.7349 H 0 0 0 0 0 0 -2.0449 -0.1259 0.0339 H 0 0 0 0 0 0 -1.3969 -2.0103 -1.6125 H 0 0 0 0 0 0 -1.3865 -4.4674 -1.8682 H 0 0 0 0 0 0 -1.3431 -5.9373 0.1317 H 0 0 0 0 0 0 -1.3188 -4.9473 2.4086 H 0 0 0 0 0 0 -1.3258 -2.4930 2.7032 H 0 0 0 0 0 0 0.0276 -0.0029 0.4683 N 0 3 2 0 0 0 0.3222 -0.3948 -0.4154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 52 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02160569 > 52_S_18_19_20_53 > 21.2115 > 7.8669e-05 > 1 > 52_S_18_19_20_53 > 52_S_18_19_20_53 > ZINC02160569-575 $$$$ ZINC02180646 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 1.5313 -2.3295 -0.3618 C 0 0 0 0 0 0 1.7546 -0.8356 -0.4802 C 0 0 0 0 0 0 2.9328 -0.3397 -1.0713 C 0 0 0 0 0 0 3.1361 1.0490 -1.1824 C 0 0 0 0 0 0 2.1712 1.9603 -0.7085 C 0 0 0 0 0 0 0.9861 1.4551 -0.1169 C 0 0 0 0 0 0 0.7819 0.0660 -0.0056 C 0 0 0 0 0 0 2.4511 3.3001 -0.8578 O 0 0 0 0 0 0 1.5052 4.2296 -0.3501 C 0 0 0 0 0 0 2.0398 5.6319 -0.6133 C 0 0 0 0 0 0 1.5175 6.3999 -1.4234 O 0 0 0 0 0 0 3.1804 5.8961 0.0421 O 0 0 0 0 0 0 3.8241 7.1543 -0.1018 C 0 0 1 0 0 0 3.0846 7.9569 -0.1175 H 0 0 0 0 0 0 4.6908 7.3442 1.1483 C 0 0 0 0 0 0 4.6777 7.1765 -1.3959 C 0 0 0 0 0 0 4.3976 6.6428 -3.7956 C 0 0 0 0 0 0 3.6001 8.8241 -2.9092 C 0 0 0 0 0 0 2.5526 9.0112 -3.9911 C 0 0 0 0 0 0 2.9413 9.3443 -5.3078 C 0 0 0 0 0 0 1.9685 9.5037 -6.3131 C 0 0 0 0 0 0 0.6049 9.3350 -6.0076 C 0 0 0 0 0 0 0.2124 9.0116 -4.6952 C 0 0 0 0 0 0 1.1828 8.8523 -3.6874 C 0 0 0 0 0 0 1.0133 -2.7046 -1.2447 H 0 0 0 0 0 0 2.4793 -2.8605 -0.2691 H 0 0 0 0 0 0 0.9286 -2.5661 0.5157 H 0 0 0 0 0 0 3.6847 -1.0220 -1.4416 H 0 0 0 0 0 0 4.0444 1.4159 -1.6362 H 0 0 0 0 0 0 0.2130 2.1065 0.2602 H 0 0 0 0 0 0 -0.1270 -0.3057 0.4460 H 0 0 0 0 0 0 0.5418 4.1074 -0.8468 H 0 0 0 0 0 0 1.3646 4.0898 0.7224 H 0 0 0 0 0 0 5.2084 8.3039 1.1333 H 0 0 0 0 0 0 4.0823 7.3172 2.0532 H 0 0 0 0 0 0 5.4438 6.5598 1.2359 H 0 0 0 0 0 0 5.4375 7.9582 -1.3375 H 0 0 0 0 0 0 5.2307 6.2366 -1.4532 H 0 0 0 0 0 0 4.5234 5.5849 -3.5591 H 0 0 0 0 0 0 3.7192 6.6893 -4.6487 H 0 0 0 0 0 0 5.3652 7.0381 -4.1088 H 0 0 0 0 0 0 3.2433 9.3273 -2.0093 H 0 0 0 0 0 0 4.5252 9.3274 -3.1974 H 0 0 0 0 0 0 3.9826 9.4843 -5.5628 H 0 0 0 0 0 0 2.2640 9.7608 -7.3212 H 0 0 0 0 0 0 -0.1419 9.4611 -6.7797 H 0 0 0 0 0 0 -0.8371 8.8908 -4.4637 H 0 0 0 0 0 0 0.8558 8.6117 -2.6856 H 0 0 0 0 0 0 3.8618 7.3876 -2.6274 N 0 3 2 0 0 0 2.9448 6.9823 -2.4420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 49 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02180646 > 13_S_12_16_15_14 > 49_R_16_18_17_50 > 18.7234 > 0.000124323 > 1 > 13_S_12_16_15_14 > 49_R_16_18_17_50 > 13_S_12_16_15_14 > 49_R_16_18_17_50 > ZINC02180646-576 $$$$ ZINC02180647 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 4.8008 4.1492 1.3335 C 0 0 0 0 0 0 3.6410 3.2844 0.8834 C 0 0 0 0 0 0 2.3394 3.5441 1.3547 C 0 0 0 0 0 0 1.2626 2.7418 0.9317 C 0 0 0 0 0 0 1.4664 1.6735 0.0358 C 0 0 0 0 0 0 2.7780 1.4189 -0.4378 C 0 0 0 0 0 0 3.8560 2.2211 -0.0153 C 0 0 0 0 0 0 0.3575 0.9412 -0.3237 O 0 0 0 0 0 0 0.5502 -0.1600 -1.1983 C 0 0 0 0 0 0 -0.7983 -0.8350 -1.4333 C 0 0 0 0 0 0 -1.2089 -1.1218 -2.5600 O 0 0 0 0 0 0 -1.4534 -1.1280 -0.2975 O 0 0 0 0 0 0 -2.8183 -1.5224 -0.3208 C 0 0 2 0 0 0 -3.3673 -0.9048 -1.0337 H 0 0 0 0 0 0 -3.3726 -1.2195 1.0761 C 0 0 0 0 0 0 -2.9685 -3.0239 -0.6778 C 0 0 0 0 0 0 -4.1643 -3.0416 -2.8537 C 0 0 0 0 0 0 -2.2614 -4.5910 -2.4654 C 0 0 0 0 0 0 -1.9249 -4.7046 -3.9404 C 0 0 0 0 0 0 -2.7204 -5.5009 -4.7935 C 0 0 0 0 0 0 -2.4148 -5.5889 -6.1652 C 0 0 0 0 0 0 -1.3143 -4.8846 -6.6890 C 0 0 0 0 0 0 -0.5155 -4.0946 -5.8410 C 0 0 0 0 0 0 -0.8176 -4.0052 -4.4687 C 0 0 0 0 0 0 4.6326 4.5353 2.3394 H 0 0 0 0 0 0 5.7313 3.5807 1.3447 H 0 0 0 0 0 0 4.9241 4.9958 0.6577 H 0 0 0 0 0 0 2.1608 4.3599 2.0407 H 0 0 0 0 0 0 0.2690 2.9511 1.2994 H 0 0 0 0 0 0 2.9902 0.6178 -1.1283 H 0 0 0 0 0 0 4.8507 2.0182 -0.3860 H 0 0 0 0 0 0 0.9577 0.1787 -2.1517 H 0 0 0 0 0 0 1.2420 -0.8803 -0.7605 H 0 0 0 0 0 0 -4.4348 -1.4557 1.1447 H 0 0 0 0 0 0 -2.8520 -1.7902 1.8462 H 0 0 0 0 0 0 -3.2586 -0.1620 1.3191 H 0 0 0 0 0 0 -2.2034 -3.5815 -0.1342 H 0 0 0 0 0 0 -3.9238 -3.4081 -0.3150 H 0 0 0 0 0 0 -4.5836 -2.0668 -2.6034 H 0 0 0 0 0 0 -4.0294 -3.0530 -3.9365 H 0 0 0 0 0 0 -4.9041 -3.8024 -2.5993 H 0 0 0 0 0 0 -1.3323 -4.7177 -1.9065 H 0 0 0 0 0 0 -2.9210 -5.4064 -2.1622 H 0 0 0 0 0 0 -3.5665 -6.0544 -4.4105 H 0 0 0 0 0 0 -3.0202 -6.2010 -6.8198 H 0 0 0 0 0 0 -1.0785 -4.9561 -7.7421 H 0 0 0 0 0 0 0.3328 -3.5612 -6.2479 H 0 0 0 0 0 0 -0.1873 -3.3967 -3.8356 H 0 0 0 0 0 0 -2.8797 -3.2788 -2.1444 N 0 3 2 0 0 0 -2.2261 -2.5873 -2.5138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 49 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02180647 > 13_R_12_16_15_14 > 49_R_16_18_17_50 > 20.3191 > 9.45255e-05 > 1 > 13_R_12_16_15_14 > 49_R_16_18_17_50 > 13_R_12_16_15_14 > 49_R_16_18_17_50 > ZINC02180647-577 $$$$ ZINC02183623 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -8.9249 10.7923 -7.2630 C 0 0 0 0 0 0 -8.0637 9.7585 -7.6733 C 0 0 0 0 0 0 -7.4704 8.9114 -6.7172 C 0 0 0 0 0 0 -7.7291 9.0870 -5.3376 C 0 0 0 0 0 0 -8.5951 10.1320 -4.9380 C 0 0 0 0 0 0 -9.1900 10.9779 -5.8941 C 0 0 0 0 0 0 -7.1547 8.2727 -4.4164 N 0 0 0 0 0 0 -6.7696 8.7534 -3.0895 C 0 0 0 0 0 0 -5.4036 8.1934 -2.6560 C 0 0 0 0 0 0 -5.6809 6.2868 -4.1789 C 0 0 0 0 0 0 -7.0538 6.8259 -4.6127 C 0 0 0 0 0 0 -4.0879 6.1386 -2.2733 C 0 0 0 0 0 0 -4.2108 4.6449 -1.9180 C 0 0 0 0 0 0 -2.9247 4.0889 -1.2910 C 0 0 0 0 0 0 -3.0499 2.5977 -0.9287 C 0 0 0 0 0 0 -1.8181 2.0750 -0.3299 N 0 0 0 0 0 0 -0.7913 1.5721 -1.0315 C 0 0 0 0 0 0 -0.6878 1.5189 -2.2565 O 0 0 0 0 0 0 0.2457 1.0609 -0.0509 C 0 0 1 0 0 0 0.2041 -0.0271 0.0233 H 0 0 0 0 0 0 1.6853 1.5796 -0.0915 C 0 0 0 0 0 0 2.0385 1.6411 1.4069 C 0 0 0 0 0 0 0.7335 2.0837 2.0892 C 0 0 0 0 0 0 -0.2859 1.6575 1.1446 N 0 0 0 0 0 0 -1.5295 2.1278 0.9846 C 0 0 0 0 0 0 -2.2159 2.6640 1.8521 O 0 0 0 0 0 0 -9.3818 11.4418 -7.9971 H 0 0 0 0 0 0 -7.8562 9.6180 -8.7246 H 0 0 0 0 0 0 -6.8005 8.1409 -7.0663 H 0 0 0 0 0 0 -8.8332 10.2917 -3.8972 H 0 0 0 0 0 0 -9.8550 11.7689 -5.5777 H 0 0 0 0 0 0 -7.5455 8.4743 -2.3743 H 0 0 0 0 0 0 -6.7174 9.8441 -3.0780 H 0 0 0 0 0 0 -5.2090 8.4891 -1.6236 H 0 0 0 0 0 0 -4.6152 8.6408 -3.2649 H 0 0 0 0 0 0 -4.9118 6.6469 -4.8652 H 0 0 0 0 0 0 -5.6903 5.2001 -4.2622 H 0 0 0 0 0 0 -7.8439 6.3494 -4.0296 H 0 0 0 0 0 0 -7.2503 6.5419 -5.6473 H 0 0 0 0 0 0 -3.7956 6.6737 -1.3674 H 0 0 0 0 0 0 -3.2824 6.2985 -2.9931 H 0 0 0 0 0 0 -4.4412 4.0531 -2.8042 H 0 0 0 0 0 0 -5.0359 4.4949 -1.2195 H 0 0 0 0 0 0 -2.6767 4.6582 -0.3930 H 0 0 0 0 0 0 -2.0912 4.2239 -1.9832 H 0 0 0 0 0 0 -3.2938 2.0119 -1.8173 H 0 0 0 0 0 0 -3.8785 2.4457 -0.2340 H 0 0 0 0 0 0 2.3503 0.9199 -0.6502 H 0 0 0 0 0 0 1.7329 2.5715 -0.5443 H 0 0 0 0 0 0 2.3181 0.6461 1.7580 H 0 0 0 0 0 0 2.8734 2.3102 1.6200 H 0 0 0 0 0 0 0.5972 1.6199 3.0674 H 0 0 0 0 0 0 0.6987 3.1678 2.2136 H 0 0 0 0 0 0 -5.3564 6.7145 -2.7920 N 0 3 0 0 0 0 -6.1061 6.3718 -2.2088 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 54 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02183623 > 19_R_24_17_21_20 > 88.1691 > 5.33255e-05 > 1 > 19_R_24_17_21_20 > 19_R_24_17_21_20 > ZINC02183623-578 $$$$ ZINC02184204 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -9.9253 -1.1970 8.4330 C 0 0 0 0 0 0 -9.0703 -0.6059 7.3304 C 0 0 0 0 0 0 -7.8713 -1.2370 6.9470 C 0 0 0 0 0 0 -7.0748 -0.6841 5.9260 C 0 0 0 0 0 0 -7.4637 0.5078 5.2721 C 0 0 0 0 0 0 -8.6694 1.1336 5.6650 C 0 0 0 0 0 0 -9.4657 0.5828 6.6872 C 0 0 0 0 0 0 -6.6974 1.0375 4.2855 N 0 0 0 0 0 0 -7.2784 1.7436 3.1433 C 0 0 0 0 0 0 -6.5930 1.3467 1.8240 C 0 0 0 0 0 0 -4.5700 0.6878 3.0621 C 0 0 0 0 0 0 -5.2386 1.1025 4.3816 C 0 0 0 0 0 0 -4.4128 1.2177 0.6413 C 0 0 0 0 0 0 -3.0335 1.7105 0.4823 N 0 0 0 0 0 0 -2.0803 1.0287 -0.1860 C 0 0 0 0 0 0 -2.2886 -0.0888 -0.6520 O 0 0 0 0 0 0 -0.8175 1.7655 -0.2713 C 0 0 0 0 0 0 0.2763 1.2751 -0.8899 C 0 0 0 0 0 0 1.5755 1.8443 -1.0660 C 0 0 0 0 0 0 2.6993 1.3832 -1.6946 C 0 0 0 0 0 0 3.6917 2.3911 -1.5449 C 0 0 0 0 0 0 3.1021 3.3969 -0.8349 C 0 0 0 0 0 0 1.8134 3.0777 -0.5362 O 0 0 0 0 0 0 -1.0064 3.3222 0.5442 S 0 0 0 0 0 0 -2.6426 2.9056 0.9205 C 0 0 0 0 0 0 -3.3877 3.6408 1.5702 O 0 0 0 0 0 0 -9.6259 -0.7928 9.4004 H 0 0 0 0 0 0 -10.9796 -0.9659 8.2769 H 0 0 0 0 0 0 -9.8230 -2.2821 8.4687 H 0 0 0 0 0 0 -7.5592 -2.1500 7.4341 H 0 0 0 0 0 0 -6.1725 -1.2055 5.6464 H 0 0 0 0 0 0 -8.9947 2.0547 5.2057 H 0 0 0 0 0 0 -10.3798 1.0802 6.9793 H 0 0 0 0 0 0 -7.1928 2.8186 3.3132 H 0 0 0 0 0 0 -8.3456 1.5280 3.0601 H 0 0 0 0 0 0 -6.9741 1.9766 1.0184 H 0 0 0 0 0 0 -6.8535 0.3170 1.5709 H 0 0 0 0 0 0 -4.7296 -0.3776 2.8852 H 0 0 0 0 0 0 -3.4922 0.8367 3.1413 H 0 0 0 0 0 0 -4.9603 2.1272 4.6355 H 0 0 0 0 0 0 -4.8573 0.4896 5.1994 H 0 0 0 0 0 0 -4.9817 1.6898 -0.1622 H 0 0 0 0 0 0 -4.4751 0.1456 0.4404 H 0 0 0 0 0 0 0.1839 0.2921 -1.3329 H 0 0 0 0 0 0 2.7998 0.4350 -2.2034 H 0 0 0 0 0 0 4.7089 2.3824 -1.9109 H 0 0 0 0 0 0 3.4391 4.3595 -0.4762 H 0 0 0 0 0 0 -5.1175 1.4739 1.9278 N 0 3 0 0 0 0 -4.9431 2.4485 2.1549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 48 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 48 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02184204 > 12.1234 > 6.04498e-05 > 1 > ZINC02184204-579 $$$$ ZINC02184210 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.1610 4.3461 -1.3667 C 0 0 0 0 0 0 -2.9720 6.2647 0.1636 C 0 0 0 0 0 0 -1.7722 4.1603 0.6766 C 0 0 0 0 0 0 -0.7681 3.1509 0.3010 N 0 0 0 0 0 0 -0.7608 1.8949 0.7932 C 0 0 0 0 0 0 -1.6446 1.4894 1.5444 O 0 0 0 0 0 0 0.3870 1.1115 0.3239 C 0 0 0 0 0 0 0.5730 -0.1800 0.6718 C 0 0 0 0 0 0 1.6748 -1.0826 0.2936 C 0 0 0 0 0 0 2.8847 -0.7636 -0.2638 C 0 0 0 0 0 0 3.6006 -1.9308 -0.5157 N 0 0 0 0 0 0 2.8550 -3.0249 -0.0893 C 0 0 0 0 0 0 1.6236 -2.5093 0.4173 C 0 0 0 0 0 0 0.6734 -3.4404 0.9009 C 0 0 0 0 0 0 0.9391 -4.8247 0.8904 C 0 0 0 0 0 0 2.1635 -5.3092 0.3936 C 0 0 0 0 0 0 3.1245 -4.4071 -0.0985 C 0 0 0 0 0 0 4.9369 -1.9955 -1.0926 C 0 0 0 0 0 0 5.2256 -0.8236 -2.0176 C 0 0 0 0 0 0 4.6145 -0.7606 -3.2877 C 0 0 0 0 0 0 4.8681 0.3301 -4.1418 C 0 0 0 0 0 0 5.7336 1.3616 -3.7290 C 0 0 0 0 0 0 6.3456 1.3019 -2.4620 C 0 0 0 0 0 0 6.0925 0.2114 -1.6071 C 0 0 0 0 0 0 1.3685 2.1247 -0.7417 S 0 0 0 0 0 0 0.2549 3.4267 -0.5041 C 0 0 0 0 0 0 0.3747 4.5200 -1.0589 O 0 0 0 0 0 0 -4.0614 3.9485 -0.8949 H 0 0 0 0 0 0 -3.4680 5.0135 -2.1737 H 0 0 0 0 0 0 -2.6238 3.5128 -1.8220 H 0 0 0 0 0 0 -2.2927 6.8287 0.8051 H 0 0 0 0 0 0 -3.2897 6.9337 -0.6380 H 0 0 0 0 0 0 -3.8524 5.9998 0.7519 H 0 0 0 0 0 0 -2.6248 3.7022 1.1834 H 0 0 0 0 0 0 -1.2910 4.7783 1.4377 H 0 0 0 0 0 0 -0.1547 -0.6271 1.3369 H 0 0 0 0 0 0 3.3184 0.1927 -0.5148 H 0 0 0 0 0 0 -0.2693 -3.0875 1.2895 H 0 0 0 0 0 0 0.2018 -5.5206 1.2677 H 0 0 0 0 0 0 2.3635 -6.3723 0.3895 H 0 0 0 0 0 0 4.0623 -4.7797 -0.4813 H 0 0 0 0 0 0 5.6644 -2.0357 -0.2808 H 0 0 0 0 0 0 5.0387 -2.9227 -1.6582 H 0 0 0 0 0 0 3.9499 -1.5507 -3.6077 H 0 0 0 0 0 0 4.4049 0.3714 -5.1172 H 0 0 0 0 0 0 5.9357 2.1938 -4.3881 H 0 0 0 0 0 0 7.0167 2.0891 -2.1493 H 0 0 0 0 0 0 6.5693 0.1716 -0.6380 H 0 0 0 0 0 0 -2.3075 5.0587 -0.3855 N 0 3 0 0 0 0 -1.4886 5.3880 -0.8923 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 49 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 49 1 0 0 0 4 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02184210 > 21.574 > 9.83926e-05 > 1 > ZINC02184210-580 $$$$ ZINC02184697 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.4386 1.7621 0.2629 C 0 0 0 0 0 0 -0.0109 1.2994 0.0207 C 0 0 0 0 0 0 0.9960 2.2791 -0.1141 C 0 0 0 0 0 0 2.3267 1.9070 -0.3779 C 0 0 0 0 0 0 2.6603 0.5480 -0.5119 C 0 0 0 0 0 0 1.6643 -0.4365 -0.3751 C 0 0 0 0 0 0 0.3264 -0.0743 -0.1006 C 0 0 0 0 0 0 -0.6051 -1.0441 0.0435 N 0 0 0 0 0 0 -1.1798 -1.3204 1.3569 C 0 0 0 0 0 0 -2.6265 -1.8298 1.2473 C 0 0 0 0 0 0 -2.1939 -2.5998 -1.0475 C 0 0 0 0 0 0 -0.7427 -2.1003 -0.9543 C 0 0 0 0 0 0 -4.0806 -3.5725 0.2192 C 0 0 0 0 0 0 -4.4319 -4.4064 1.4647 C 0 0 0 0 0 0 -5.7893 -5.1120 1.3499 C 0 0 0 0 0 0 -5.9778 -5.8383 2.5519 O 0 0 0 0 0 0 -7.1365 -6.5680 2.7076 C 0 0 0 0 0 0 -8.1691 -6.6470 1.7412 C 0 0 0 0 0 0 -9.3199 -7.4206 1.9904 C 0 0 0 0 0 0 -9.4585 -8.1264 3.2056 C 0 0 0 0 0 0 -10.6312 -8.9526 3.5329 C 0 0 0 0 0 0 -10.6793 -9.5919 4.7177 C 0 0 0 0 0 0 -9.5914 -9.4996 5.7182 C 0 0 0 0 0 0 -9.6434 -10.0858 6.7957 O 0 0 0 0 0 0 -8.5208 -8.7213 5.3728 O 0 0 0 0 0 0 -8.4322 -8.0511 4.1723 C 0 0 0 0 0 0 -7.2843 -7.2757 3.9164 C 0 0 0 0 0 0 -11.7604 -9.0622 2.5213 C 0 0 0 0 0 0 -1.6726 1.7362 1.3266 H 0 0 0 0 0 0 -1.5783 2.7860 -0.0855 H 0 0 0 0 0 0 -2.1521 1.1371 -0.2730 H 0 0 0 0 0 0 0.7527 3.3282 -0.0227 H 0 0 0 0 0 0 3.0907 2.6652 -0.4812 H 0 0 0 0 0 0 3.6823 0.2615 -0.7151 H 0 0 0 0 0 0 1.9475 -1.4741 -0.4685 H 0 0 0 0 0 0 -0.5541 -2.0619 1.8572 H 0 0 0 0 0 0 -1.1433 -0.4306 1.9879 H 0 0 0 0 0 0 -3.2757 -1.0170 0.9158 H 0 0 0 0 0 0 -2.9699 -2.1184 2.2407 H 0 0 0 0 0 0 -2.8211 -1.8218 -1.4876 H 0 0 0 0 0 0 -2.2327 -3.4555 -1.7237 H 0 0 0 0 0 0 -0.4190 -1.7306 -1.9302 H 0 0 0 0 0 0 -0.0710 -2.9215 -0.6978 H 0 0 0 0 0 0 -4.8285 -2.7941 0.0546 H 0 0 0 0 0 0 -4.1326 -4.2327 -0.6488 H 0 0 0 0 0 0 -3.6640 -5.1622 1.6375 H 0 0 0 0 0 0 -4.4562 -3.7813 2.3575 H 0 0 0 0 0 0 -6.5873 -4.3788 1.2191 H 0 0 0 0 0 0 -5.7952 -5.7881 0.4930 H 0 0 0 0 0 0 -8.1084 -6.1256 0.7986 H 0 0 0 0 0 0 -10.0928 -7.4645 1.2377 H 0 0 0 0 0 0 -11.5295 -10.2039 4.9801 H 0 0 0 0 0 0 -6.5057 -7.2256 4.6635 H 0 0 0 0 0 0 -12.1879 -8.0806 2.3148 H 0 0 0 0 0 0 -11.3981 -9.4903 1.5861 H 0 0 0 0 0 0 -12.5630 -9.7023 2.8898 H 0 0 0 0 0 0 -2.7230 -2.9676 0.2926 N 0 3 0 0 0 0 -2.0900 -3.6746 0.6388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 57 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 57 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 57 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 17 27 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 26 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02184697 > 56.1544 > 9.85542e-05 > 1 > ZINC02184697-581 $$$$ ZINC02192292 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.5309 -6.6560 -7.7537 C 0 0 0 0 0 0 -4.3493 -5.7018 -7.9653 C 0 0 0 0 0 0 -4.0594 -4.8354 -6.7349 C 0 0 0 0 0 0 -2.9550 -3.9932 -7.0323 O 0 0 0 0 0 0 -2.5308 -3.1036 -6.0706 C 0 0 0 0 0 0 -1.4644 -2.2541 -6.4177 C 0 0 0 0 0 0 -0.9620 -1.3105 -5.5028 C 0 0 0 0 0 0 -1.5188 -1.1976 -4.2059 C 0 0 0 0 0 0 -2.5914 -2.0538 -3.8561 C 0 0 0 0 0 0 -3.0928 -2.9943 -4.7763 C 0 0 0 0 0 0 -1.0028 -0.2413 -3.2714 N 0 0 0 0 0 0 -1.7483 0.5287 -2.4583 C 0 0 0 0 0 0 -2.9695 0.5473 -2.3607 O 0 0 0 0 0 0 -0.8737 1.4113 -1.5739 C 0 0 0 0 0 0 0.5442 1.0972 -2.0678 C 0 0 2 0 0 0 0.9891 1.9500 -2.5839 H 0 0 0 0 0 0 0.3027 -0.0021 -3.0797 C 0 0 0 0 0 0 1.2638 -0.6542 -3.4808 O 0 0 0 0 0 0 2.0801 1.5204 -0.1444 C 0 0 0 0 0 0 3.0773 0.8663 0.8263 C 0 0 0 0 0 0 3.6906 1.8899 1.7594 C 0 0 0 0 0 0 4.8782 2.5616 1.3945 C 0 0 0 0 0 0 5.4410 3.5211 2.2593 C 0 0 0 0 0 0 4.8235 3.8128 3.4895 C 0 0 0 0 0 0 3.6424 3.1426 3.8577 C 0 0 0 0 0 0 3.0754 2.1823 2.9966 C 0 0 0 0 0 0 5.3634 4.7365 4.3158 F 0 0 0 0 0 0 -5.7101 -7.2558 -8.6465 H 0 0 0 0 0 0 -5.3428 -7.3413 -6.9267 H 0 0 0 0 0 0 -6.4475 -6.1075 -7.5343 H 0 0 0 0 0 0 -4.5528 -5.0572 -8.8213 H 0 0 0 0 0 0 -3.4590 -6.2779 -8.2201 H 0 0 0 0 0 0 -3.8289 -5.4730 -5.8799 H 0 0 0 0 0 0 -4.9375 -4.2356 -6.4898 H 0 0 0 0 0 0 -1.0305 -2.3299 -7.4045 H 0 0 0 0 0 0 -0.1450 -0.6797 -5.8218 H 0 0 0 0 0 0 -3.0537 -2.0026 -2.8806 H 0 0 0 0 0 0 -3.9144 -3.6216 -4.4653 H 0 0 0 0 0 0 -1.0412 1.1611 -0.5257 H 0 0 0 0 0 0 -1.1400 2.4583 -1.7281 H 0 0 0 0 0 0 2.5902 2.2903 -0.7269 H 0 0 0 0 0 0 1.2930 2.0229 0.4211 H 0 0 0 0 0 0 2.5893 0.0966 1.4273 H 0 0 0 0 0 0 3.8810 0.3673 0.2811 H 0 0 0 0 0 0 5.3755 2.3498 0.4587 H 0 0 0 0 0 0 6.3513 4.0368 1.9882 H 0 0 0 0 0 0 3.1791 3.3696 4.8074 H 0 0 0 0 0 0 2.1722 1.6759 3.3058 H 0 0 0 0 0 0 1.4736 0.5310 -1.0608 N 0 3 0 0 0 0 2.2050 0.0874 -1.6107 H 0 0 0 0 0 0 1.0165 -0.2068 -0.5430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 49 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC02192292 > 15_R_49_17_14_16 > 25.985 > 0.000126956 > 1 > 15_R_49_17_14_16 > 15_R_49_17_14_16 > ZINC02192292-582 $$$$ ZINC02192293 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.5921 -2.0519 -0.3807 C 0 0 0 0 0 0 1.1171 -1.0850 0.6875 C 0 0 0 0 0 0 0.0074 -0.5465 1.5969 C 0 0 0 0 0 0 0.5948 0.3334 2.5442 O 0 0 0 0 0 0 -0.2210 0.9369 3.4751 C 0 0 0 0 0 0 -1.6218 0.7496 3.5545 C 0 0 0 0 0 0 -2.3770 1.4106 4.5424 C 0 0 0 0 0 0 -1.7518 2.2758 5.4729 C 0 0 0 0 0 0 -0.3509 2.4581 5.3900 C 0 0 0 0 0 0 0.3994 1.7945 4.4020 C 0 0 0 0 0 0 -2.5131 2.9565 6.4766 N 0 0 0 0 0 0 -2.1701 3.0355 7.7746 C 0 0 0 0 0 0 -1.2088 2.5106 8.3233 O 0 0 0 0 0 0 -3.1917 3.8395 8.5714 C 0 0 0 0 0 0 -4.1774 4.3071 7.4930 C 0 0 1 0 0 0 -4.1178 5.3857 7.3354 H 0 0 0 0 0 0 -3.6599 3.6141 6.2500 C 0 0 0 0 0 0 -4.3768 3.5833 5.2523 O 0 0 0 0 0 0 -6.3691 4.6460 8.6402 C 0 0 0 0 0 0 -7.8289 4.1688 8.7133 C 0 0 0 0 0 0 -8.6232 4.9759 9.7196 C 0 0 0 0 0 0 -8.6917 4.5611 11.0679 C 0 0 0 0 0 0 -9.4224 5.3197 12.0037 C 0 0 0 0 0 0 -10.0873 6.4918 11.5989 C 0 0 0 0 0 0 -10.0241 6.9057 10.2557 C 0 0 0 0 0 0 -9.2948 6.1509 9.3158 C 0 0 0 0 0 0 -10.7847 7.2199 12.4997 F 0 0 0 0 0 0 0.1118 -2.9194 0.0729 H 0 0 0 0 0 0 -0.1357 -1.5656 -1.0309 H 0 0 0 0 0 0 1.4062 -2.4151 -1.0087 H 0 0 0 0 0 0 1.8693 -1.5896 1.2951 H 0 0 0 0 0 0 1.6246 -0.2500 0.2029 H 0 0 0 0 0 0 -0.7360 -0.0167 0.9990 H 0 0 0 0 0 0 -0.4876 -1.3749 2.1064 H 0 0 0 0 0 0 -2.1405 0.1010 2.8651 H 0 0 0 0 0 0 -3.4425 1.2370 4.5664 H 0 0 0 0 0 0 0.1724 3.1035 6.0814 H 0 0 0 0 0 0 1.4690 1.9410 4.3521 H 0 0 0 0 0 0 -2.6930 4.6760 9.0635 H 0 0 0 0 0 0 -3.6420 3.2049 9.3355 H 0 0 0 0 0 0 -5.9066 4.5652 9.6259 H 0 0 0 0 0 0 -6.3443 5.7027 8.3662 H 0 0 0 0 0 0 -8.3151 4.2524 7.7393 H 0 0 0 0 0 0 -7.8815 3.1151 8.9941 H 0 0 0 0 0 0 -8.1963 3.6608 11.4022 H 0 0 0 0 0 0 -9.4820 5.0071 13.0366 H 0 0 0 0 0 0 -10.5432 7.8043 9.9535 H 0 0 0 0 0 0 -9.2677 6.4856 8.2886 H 0 0 0 0 0 0 -5.5824 3.8652 7.6612 N 0 3 0 0 0 0 -5.6115 2.8794 7.8817 H 0 0 0 0 0 0 -5.9949 3.9695 6.7377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 49 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC02192293 > 15_S_49_17_14_16 > 26.6235 > 9.2559e-05 > 1 > 15_S_49_17_14_16 > 15_S_49_17_14_16 > ZINC02192293-583 $$$$ ZINC02194554 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.7558 -4.6488 -2.3921 C 0 0 0 0 0 0 -4.0282 -3.3583 -1.8653 O 0 0 0 0 0 0 -2.9616 -2.5697 -1.4924 C 0 0 0 0 0 0 -1.6056 -2.9494 -1.6278 C 0 0 0 0 0 0 -0.5815 -2.0766 -1.2190 C 0 0 0 0 0 0 -0.8934 -0.8179 -0.6631 C 0 0 0 0 0 0 -2.2438 -0.4161 -0.5287 C 0 0 0 0 0 0 -3.2647 -1.3065 -0.9476 C 0 0 0 0 0 0 -2.4927 0.8323 0.0099 O 0 0 0 0 0 0 -3.8443 1.2259 0.2008 C 0 0 0 0 0 0 0.1715 0.1095 -0.2311 C 0 0 0 0 0 0 1.2519 -0.1178 0.5164 C 0 0 0 0 0 0 2.2057 0.9717 0.4405 C 0 0 1 0 0 0 2.2243 1.5507 1.3642 H 0 0 0 0 0 0 3.4762 0.1558 0.2542 C 0 0 0 0 0 0 4.5668 0.6368 -0.0565 O 0 0 0 0 0 0 3.2169 -1.1367 0.5564 N 0 0 0 0 0 0 1.9098 -1.3668 0.8168 C 0 0 0 0 0 0 1.4164 -2.4319 1.1906 O 0 0 0 0 0 0 4.2675 -2.1326 0.7708 C 0 0 0 0 0 0 4.8442 -2.0659 2.1747 C 0 0 0 0 0 0 5.9707 -1.2601 2.4415 C 0 0 0 0 0 0 6.4910 -1.1832 3.7479 C 0 0 0 0 0 0 5.8848 -1.9086 4.7920 C 0 0 0 0 0 0 4.7560 -2.7091 4.5295 C 0 0 0 0 0 0 4.2352 -2.7862 3.2233 C 0 0 0 0 0 0 1.7202 1.7192 -0.6720 O 0 0 0 0 0 0 0.3448 1.2957 -0.9347 N 0 0 0 0 0 0 -3.1798 -4.5885 -3.3164 H 0 0 0 0 0 0 -3.2209 -5.2691 -1.6715 H 0 0 0 0 0 0 -4.6963 -5.1491 -2.6226 H 0 0 0 0 0 0 -1.3220 -3.9038 -2.0439 H 0 0 0 0 0 0 0.4449 -2.3847 -1.3455 H 0 0 0 0 0 0 -4.3078 -1.0456 -0.8626 H 0 0 0 0 0 0 -3.8701 2.2171 0.6532 H 0 0 0 0 0 0 -4.3807 1.2832 -0.7473 H 0 0 0 0 0 0 -4.3676 0.5442 0.8728 H 0 0 0 0 0 0 3.8827 -3.1375 0.5868 H 0 0 0 0 0 0 5.0687 -1.9904 0.0429 H 0 0 0 0 0 0 6.4349 -0.6942 1.6455 H 0 0 0 0 0 0 7.3546 -0.5657 3.9485 H 0 0 0 0 0 0 6.2845 -1.8496 5.7939 H 0 0 0 0 0 0 4.2883 -3.2637 5.3300 H 0 0 0 0 0 0 3.3644 -3.3971 3.0284 H 0 0 0 0 0 0 -0.2942 2.0601 -0.7466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 28 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC02194554 > 13_S_27_15_12_14 > 64.0084 > 7.61316e-05 > 1 > 13_S_27_15_12_14 > 13_S_27_15_12_14 > ZINC02194554-584 $$$$ ZINC02194665 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 4.7788 3.1878 2.1240 C 0 0 0 0 0 0 3.8035 2.0213 2.3214 C 0 0 0 0 0 0 2.3361 2.4554 2.2028 C 0 0 0 0 0 0 1.3628 1.2821 2.4005 C 0 0 0 0 0 0 -0.0341 1.6971 2.2496 N 0 0 0 0 0 0 -0.6058 2.3821 3.4104 C 0 0 0 0 0 0 -2.8349 2.2911 2.3592 C 0 0 0 0 0 0 -2.1159 1.8186 1.1018 C 0 0 0 0 0 0 -0.7917 1.5461 1.0824 C 0 0 0 0 0 0 -0.0599 1.0919 -0.1849 C 0 0 0 0 0 0 -0.7928 1.4764 -1.4937 C 0 0 0 0 0 0 -2.2926 1.1169 -1.3786 C 0 0 0 0 0 0 -2.9462 1.6774 -0.1143 C 0 0 0 0 0 0 -4.1395 1.9682 -0.1262 O 0 0 0 0 0 0 -0.6060 2.9840 -1.7806 C 0 0 0 0 0 0 -0.1815 0.6880 -2.6671 C 0 0 0 0 0 0 -2.6172 2.5753 4.8224 C 0 0 0 0 0 0 -3.9343 1.8981 5.2455 C 0 0 0 0 0 0 -4.4476 2.4738 6.5483 C 0 0 0 0 0 0 -4.0873 1.8803 7.7774 C 0 0 0 0 0 0 -4.5548 2.4259 8.9885 C 0 0 0 0 0 0 -5.3831 3.5641 8.9763 C 0 0 0 0 0 0 -5.7469 4.1564 7.7521 C 0 0 0 0 0 0 -5.2811 3.6131 6.5395 C 0 0 0 0 0 0 4.6263 3.9678 2.8706 H 0 0 0 0 0 0 5.8122 2.8491 2.2102 H 0 0 0 0 0 0 4.6644 3.6402 1.1381 H 0 0 0 0 0 0 3.9805 1.5699 3.2987 H 0 0 0 0 0 0 4.0204 1.2482 1.5824 H 0 0 0 0 0 0 2.1760 2.9076 1.2229 H 0 0 0 0 0 0 2.1350 3.2368 2.9364 H 0 0 0 0 0 0 1.5121 0.8488 3.3907 H 0 0 0 0 0 0 1.6011 0.4769 1.7044 H 0 0 0 0 0 0 -0.0457 2.1297 4.3129 H 0 0 0 0 0 0 -0.5174 3.4614 3.2695 H 0 0 0 0 0 0 -3.0276 3.3611 2.2632 H 0 0 0 0 0 0 -3.8015 1.7902 2.4296 H 0 0 0 0 0 0 0.0320 0.0055 -0.1296 H 0 0 0 0 0 0 0.9573 1.4830 -0.2213 H 0 0 0 0 0 0 -2.8394 1.4796 -2.2500 H 0 0 0 0 0 0 -2.4196 0.0342 -1.3629 H 0 0 0 0 0 0 0.4471 3.2345 -1.9173 H 0 0 0 0 0 0 -1.1249 3.2796 -2.6941 H 0 0 0 0 0 0 -0.9824 3.6168 -0.9771 H 0 0 0 0 0 0 -0.2848 -0.3892 -2.5292 H 0 0 0 0 0 0 -0.6659 0.9396 -3.6121 H 0 0 0 0 0 0 0.8825 0.9000 -2.7826 H 0 0 0 0 0 0 -1.9024 2.4573 5.6393 H 0 0 0 0 0 0 -2.7663 3.6503 4.7024 H 0 0 0 0 0 0 -4.7127 2.0291 4.4928 H 0 0 0 0 0 0 -3.7981 0.8220 5.3658 H 0 0 0 0 0 0 -3.4579 1.0025 7.8083 H 0 0 0 0 0 0 -4.2839 1.9700 9.9307 H 0 0 0 0 0 0 -5.7452 3.9795 9.9066 H 0 0 0 0 0 0 -6.3893 5.0261 7.7467 H 0 0 0 0 0 0 -5.5770 4.0785 5.6100 H 0 0 0 0 0 0 -2.0325 2.0040 3.5811 N 0 3 2 0 0 0 -2.0267 0.9996 3.6917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 57 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 57 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02194665 > 57_S_6_7_17_58 > 43.5317 > 9.99499e-05 > 1 > 57_S_6_7_17_58 > 57_S_6_7_17_58 > ZINC02194665-585 $$$$ ZINC02194924 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.4572 -0.6913 -2.7604 C 0 0 0 0 0 0 5.9180 -0.7101 -2.6924 C 0 0 0 0 0 0 5.7571 -2.7103 -1.1740 C 0 0 0 0 0 0 5.3419 -3.6849 -2.2891 C 0 0 0 0 0 0 5.5172 -0.4331 -0.2390 C 0 0 0 0 0 0 4.6582 0.8186 -0.3237 C 0 0 0 0 0 0 5.2019 2.0801 -0.6787 C 0 0 0 0 0 0 4.3788 3.2331 -0.7269 C 0 0 0 0 0 0 3.0014 3.1455 -0.4253 C 0 0 0 0 0 0 2.4848 1.8855 -0.0824 C 0 0 0 0 0 0 3.2823 0.7489 -0.0327 C 0 0 0 0 0 0 2.5668 -0.3668 0.3106 O 0 0 0 0 0 0 1.2661 0.0308 0.5266 C 0 0 0 0 0 0 0.3076 -0.8516 0.8813 C 0 0 0 0 0 0 -1.1065 -0.6081 1.2242 C 0 0 0 0 0 0 -1.4656 0.4202 2.1251 C 0 0 0 0 0 0 -2.8127 0.6447 2.4638 C 0 0 0 0 0 0 -3.8196 -0.1640 1.9093 C 0 0 0 0 0 0 -3.4762 -1.1961 1.0178 C 0 0 0 0 0 0 -2.1268 -1.4241 0.6723 C 0 0 0 0 0 0 -1.7993 -2.5456 -0.2986 C 0 0 0 0 0 0 1.1293 1.4832 0.2705 C 0 0 0 0 0 0 0.1327 2.1986 0.3055 O 0 0 0 0 0 0 6.5248 2.1807 -0.9942 O 0 0 0 0 0 0 7.7853 -0.2182 -3.6873 H 0 0 0 0 0 0 7.9022 -0.1204 -1.9453 H 0 0 0 0 0 0 7.8884 -1.6924 -2.7519 H 0 0 0 0 0 0 5.5306 -1.2577 -3.5521 H 0 0 0 0 0 0 5.5423 0.3050 -2.8252 H 0 0 0 0 0 0 6.8312 -2.7770 -0.9930 H 0 0 0 0 0 0 5.2790 -3.0456 -0.2517 H 0 0 0 0 0 0 4.2733 -3.6310 -2.5016 H 0 0 0 0 0 0 5.8846 -3.5088 -3.2185 H 0 0 0 0 0 0 5.5584 -4.7131 -1.9939 H 0 0 0 0 0 0 6.5648 -0.1828 -0.0693 H 0 0 0 0 0 0 5.1990 -0.9702 0.6561 H 0 0 0 0 0 0 4.7904 4.1959 -0.9973 H 0 0 0 0 0 0 2.3592 4.0158 -0.4562 H 0 0 0 0 0 0 0.6191 -1.8765 1.0120 H 0 0 0 0 0 0 -0.7097 1.0498 2.5704 H 0 0 0 0 0 0 -3.0735 1.4381 3.1494 H 0 0 0 0 0 0 -4.8550 0.0071 2.1678 H 0 0 0 0 0 0 -4.2607 -1.8107 0.5998 H 0 0 0 0 0 0 -1.2376 -3.3328 0.2043 H 0 0 0 0 0 0 -2.7057 -2.9923 -0.7087 H 0 0 0 0 0 0 -1.2090 -2.1698 -1.1344 H 0 0 0 0 0 0 6.8255 3.0763 -1.0959 H 0 0 0 0 0 0 5.3578 -1.2992 -1.4383 N 0 3 0 0 0 0 4.3569 -1.3259 -1.5788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02194924 > 58.7669 > 9.4189e-05 > 1 > ZINC02194924-586 $$$$ ZINC02198246 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.2342 -7.4058 4.4381 C 0 0 0 0 0 0 1.6686 -6.8505 2.6158 C 0 0 0 0 0 0 1.3939 -6.8747 1.0947 C 0 0 0 0 0 0 2.6165 -6.5687 0.3328 N 0 0 0 0 0 0 3.6853 -7.5243 0.6406 C 0 0 0 0 0 0 4.0649 -7.3655 2.1209 C 0 0 0 0 0 0 2.8975 -5.4249 -0.3502 C 0 0 0 0 0 0 4.0019 -5.2243 -0.8458 O 0 0 0 0 0 0 1.8436 -4.4129 -0.3809 C 0 0 0 0 0 0 0.8018 -4.5905 -1.2261 C 0 0 0 0 0 0 -0.3733 -3.8085 -1.4924 C 0 0 0 0 0 0 -1.1941 -3.9516 -2.5827 C 0 0 0 0 0 0 -2.2777 -3.0249 -2.5955 C 0 0 0 0 0 0 -2.2683 -2.1810 -1.5166 C 0 0 0 0 0 0 -0.9230 -2.5037 -0.4614 S 0 0 0 0 0 0 1.9723 -3.2461 0.3892 N 0 0 0 0 0 0 2.6460 -3.0761 1.5410 C 0 0 0 0 0 0 3.1522 -3.9930 2.1950 O 0 0 0 0 0 0 2.6252 -1.6745 2.0760 C 0 0 0 0 0 0 2.5758 -1.4539 3.4688 C 0 0 0 0 0 0 2.5622 -0.1431 3.9830 C 0 0 0 0 0 0 2.6100 0.9709 3.1231 C 0 0 0 0 0 0 2.6781 0.7512 1.7254 C 0 0 0 0 0 0 2.6900 -0.5596 1.2081 C 0 0 0 0 0 0 2.5918 2.2139 3.7151 O 0 0 0 0 0 0 2.6693 3.3588 2.8779 C 0 0 0 0 0 0 2.3908 -7.6637 5.0806 H 0 0 0 0 0 0 4.0761 -8.0352 4.7312 H 0 0 0 0 0 0 3.5054 -6.3670 4.6380 H 0 0 0 0 0 0 1.7470 -5.8197 2.9563 H 0 0 0 0 0 0 0.8085 -7.2641 3.1450 H 0 0 0 0 0 0 0.5564 -6.2138 0.8730 H 0 0 0 0 0 0 1.0509 -7.8666 0.7960 H 0 0 0 0 0 0 3.3402 -8.5382 0.4326 H 0 0 0 0 0 0 4.5720 -7.3936 0.0160 H 0 0 0 0 0 0 4.4632 -6.3622 2.2900 H 0 0 0 0 0 0 4.8659 -8.0631 2.3715 H 0 0 0 0 0 0 0.8255 -5.4963 -1.8190 H 0 0 0 0 0 0 -1.0595 -4.6784 -3.3714 H 0 0 0 0 0 0 -3.0135 -3.0083 -3.3877 H 0 0 0 0 0 0 -2.9656 -1.3874 -1.2821 H 0 0 0 0 0 0 1.4839 -2.4362 0.0383 H 0 0 0 0 0 0 2.5462 -2.2901 4.1520 H 0 0 0 0 0 0 2.5191 0.0161 5.0510 H 0 0 0 0 0 0 2.7289 1.5746 1.0290 H 0 0 0 0 0 0 2.7641 -0.6926 0.1382 H 0 0 0 0 0 0 2.6533 4.2572 3.4949 H 0 0 0 0 0 0 3.5964 3.3709 2.3032 H 0 0 0 0 0 0 1.8196 3.4127 2.1960 H 0 0 0 0 0 0 2.8947 -7.6024 3.0089 N 0 3 0 0 0 0 2.6666 -8.5809 2.8997 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02198246 > 44.8261 > 6.32148e-05 > 1 > ZINC02198246-587 $$$$ ZINC02198427 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.8577 -0.3060 0.9442 C 0 0 0 0 0 0 -2.9397 0.4421 0.1574 O 0 0 0 0 0 0 -2.5041 -0.2741 -0.9962 C 0 0 0 0 0 0 -1.9051 0.7047 -2.0293 C 0 0 0 0 0 0 -1.0651 1.7612 -1.4449 N 0 0 0 0 0 0 -0.1319 1.3649 -0.3908 C 0 0 0 0 0 0 -0.8733 3.3080 0.9528 C 0 0 0 0 0 0 -1.3280 3.8721 -0.3913 C 0 0 0 0 0 0 -1.4127 3.1117 -1.5065 C 0 0 0 0 0 0 -1.8312 3.6734 -2.8665 C 0 0 0 0 0 0 -2.6328 4.9849 -2.7330 C 0 0 1 0 0 0 -3.6029 4.7299 -2.3016 H 0 0 0 0 0 0 -1.9548 5.9716 -1.7651 C 0 0 0 0 0 0 -1.6466 5.3168 -0.4195 C 0 0 0 0 0 0 -1.6335 6.0048 0.5977 O 0 0 0 0 0 0 -2.8958 5.6219 -4.0893 C 0 0 0 0 0 0 -1.8296 6.1246 -4.8686 C 0 0 0 0 0 0 -2.0816 6.7108 -6.1240 C 0 0 0 0 0 0 -3.4000 6.7986 -6.6091 C 0 0 0 0 0 0 -4.4665 6.2999 -5.8378 C 0 0 0 0 0 0 -4.2158 5.7133 -4.5823 C 0 0 0 0 0 0 0.0567 1.2856 2.0748 C 0 0 0 0 0 0 -0.7455 1.4408 3.3526 C 0 0 0 0 0 0 -0.5444 2.5591 4.1916 C 0 0 0 0 0 0 -1.3074 2.7070 5.3656 C 0 0 0 0 0 0 -2.2680 1.7373 5.7093 C 0 0 0 0 0 0 -2.4632 0.6153 4.8822 C 0 0 0 0 0 0 -1.7024 0.4652 3.7070 C 0 0 0 0 0 0 -4.1392 0.2661 1.8289 H 0 0 0 0 0 0 -4.7709 -0.5230 0.3877 H 0 0 0 0 0 0 -3.4215 -1.2491 1.2768 H 0 0 0 0 0 0 -3.3330 -0.8084 -1.4652 H 0 0 0 0 0 0 -1.7771 -1.0309 -0.6989 H 0 0 0 0 0 0 -2.7495 1.1495 -2.5532 H 0 0 0 0 0 0 -1.3384 0.1584 -2.7850 H 0 0 0 0 0 0 0.0272 0.2860 -0.3889 H 0 0 0 0 0 0 0.8418 1.8238 -0.5738 H 0 0 0 0 0 0 0.0585 3.8044 1.2292 H 0 0 0 0 0 0 -1.6134 3.5564 1.7160 H 0 0 0 0 0 0 -0.9133 3.8659 -3.4240 H 0 0 0 0 0 0 -2.3985 2.9677 -3.4704 H 0 0 0 0 0 0 -2.5949 6.8396 -1.6029 H 0 0 0 0 0 0 -1.0197 6.3425 -2.1835 H 0 0 0 0 0 0 -0.8118 6.0672 -4.5122 H 0 0 0 0 0 0 -1.2641 7.0964 -6.7164 H 0 0 0 0 0 0 -3.5936 7.2506 -7.5716 H 0 0 0 0 0 0 -5.4787 6.3703 -6.2103 H 0 0 0 0 0 0 -5.0479 5.3384 -4.0039 H 0 0 0 0 0 0 0.2555 0.2224 1.9283 H 0 0 0 0 0 0 1.0295 1.7704 2.1766 H 0 0 0 0 0 0 0.1918 3.3135 3.9506 H 0 0 0 0 0 0 -1.1553 3.5629 6.0093 H 0 0 0 0 0 0 -2.8498 1.8507 6.6140 H 0 0 0 0 0 0 -3.1946 -0.1320 5.1583 H 0 0 0 0 0 0 -1.8592 -0.4093 3.0921 H 0 0 0 0 0 0 -0.6781 1.8293 0.9078 N 0 3 2 0 0 0 -1.6104 1.4213 0.9345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 56 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 56 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 56 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02198427 > 11_S_16_13_10_12 > 56_S_6_7_22_57 > 29.9883 > 5.37344e-05 > 1 > 11_S_16_13_10_12 > 56_S_6_7_22_57 > 11_S_16_13_10_12 > 56_S_6_7_22_57 > ZINC02198427-588 $$$$ ZINC02198658 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 11.4457 0.3227 -5.1399 C 0 0 0 0 0 0 11.3274 0.3425 -3.6138 C 0 0 0 0 0 0 10.0525 -0.1544 -3.2377 O 0 0 0 0 0 0 9.7349 -0.2191 -1.9401 C 0 0 0 0 0 0 10.4513 0.1308 -1.0051 O 0 0 0 0 0 0 8.3250 -0.7795 -1.7088 C 0 0 0 0 0 0 8.0365 -1.0347 -0.2157 C 0 0 0 0 0 0 6.6067 -1.5512 0.0116 C 0 0 0 0 0 0 5.8379 -0.3783 -2.0221 C 0 0 0 0 0 0 7.2519 0.1669 -2.2770 C 0 0 0 0 0 0 4.1535 -0.8994 -0.2743 C 0 0 1 0 0 0 3.6837 -1.3063 -1.1704 H 0 0 0 0 0 0 3.8930 -1.8734 0.9005 C 0 0 0 0 0 0 3.5471 0.4815 0.0472 C 0 0 0 0 0 0 4.3134 1.3807 0.3962 O 0 0 0 0 0 0 2.1054 0.6526 -0.0903 C 0 0 0 0 0 0 1.2149 -0.3000 -0.5374 C 0 0 0 0 0 0 -0.0605 0.2384 -0.5361 N 0 0 0 0 0 0 -0.8957 -0.2610 -0.8153 H 0 0 0 0 0 0 -0.0415 1.5442 -0.0968 C 0 0 0 0 0 0 1.3247 1.8337 0.1930 C 0 0 0 0 0 0 1.6157 3.1360 0.6684 C 0 0 0 0 0 0 0.5986 4.0963 0.8445 C 0 0 0 0 0 0 -0.7399 3.7775 0.5490 C 0 0 0 0 0 0 -1.0623 2.4931 0.0752 C 0 0 0 0 0 0 12.4185 0.6997 -5.4564 H 0 0 0 0 0 0 11.3391 -0.6897 -5.5302 H 0 0 0 0 0 0 10.6809 0.9462 -5.6031 H 0 0 0 0 0 0 11.4554 1.3597 -3.2401 H 0 0 0 0 0 0 12.1117 -0.2712 -3.1677 H 0 0 0 0 0 0 8.2779 -1.7300 -2.2422 H 0 0 0 0 0 0 8.1898 -0.1177 0.3579 H 0 0 0 0 0 0 8.7543 -1.7559 0.1809 H 0 0 0 0 0 0 6.4674 -1.6546 1.0882 H 0 0 0 0 0 0 6.4943 -2.5456 -0.4248 H 0 0 0 0 0 0 5.6919 -1.3055 -2.5800 H 0 0 0 0 0 0 5.1112 0.3375 -2.4117 H 0 0 0 0 0 0 7.3562 1.1599 -1.8341 H 0 0 0 0 0 0 7.4006 0.3007 -3.3506 H 0 0 0 0 0 0 4.3016 -1.5021 1.8421 H 0 0 0 0 0 0 2.8237 -2.0141 1.0651 H 0 0 0 0 0 0 4.3051 -2.8652 0.7124 H 0 0 0 0 0 0 1.3573 -1.3234 -0.8579 H 0 0 0 0 0 0 2.6346 3.4051 0.9050 H 0 0 0 0 0 0 0.8445 5.0844 1.2103 H 0 0 0 0 0 0 -1.5166 4.5180 0.6870 H 0 0 0 0 0 0 -2.0892 2.2475 -0.1512 H 0 0 0 0 0 0 5.5962 -0.6228 -0.5721 N 0 3 0 0 0 0 5.7202 0.2784 -0.1105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 48 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 48 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02198658 > 11_S_48_14_13_12 > 31.0353 > 4.91276e-05 > 1 > 11_S_48_14_13_12 > 11_S_48_14_13_12 > ZINC02198658-589 $$$$ ZINC02199115 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.3349 -6.3135 1.1770 C 0 0 0 0 0 0 0.4252 -5.4609 -0.1032 C 0 0 0 0 0 0 0.1838 -6.3456 -1.3414 C 0 0 0 0 0 0 1.8602 -4.8996 -0.1965 C 0 0 0 0 0 0 -0.6432 -4.3575 -0.0531 C 0 0 0 0 0 0 -0.3232 -2.9646 -0.0889 C 0 0 0 0 0 0 -1.3248 -2.0286 -0.0390 C 0 0 0 0 0 0 -2.6086 -2.4567 0.0424 N 0 0 0 0 0 0 -2.9059 -3.8308 0.0743 C 0 0 0 0 0 0 -1.9184 -4.7398 0.0267 N 0 0 0 0 0 0 -4.2771 -3.8917 0.1591 C 0 0 0 0 0 0 -4.7085 -2.5378 0.1710 C 0 0 0 0 0 0 -3.7304 -1.6608 0.1017 N 0 0 0 0 0 0 -5.1269 -5.0887 0.2277 C 0 0 0 0 0 0 -4.7071 -6.3196 -0.3268 C 0 0 0 0 0 0 -5.5353 -7.4564 -0.2594 C 0 0 0 0 0 0 -6.7947 -7.3764 0.3626 C 0 0 0 0 0 0 -7.2235 -6.1564 0.9169 C 0 0 0 0 0 0 -6.3949 -5.0197 0.8488 C 0 0 0 0 0 0 -1.1215 -0.6950 -0.0659 N 0 0 0 0 0 0 0.1249 0.0380 -0.1722 C 0 0 0 0 0 0 -0.1153 1.5590 -0.1375 C 0 0 0 0 0 0 1.8286 2.2957 -1.4926 C 0 0 0 0 0 0 0.9496 3.7378 0.2894 C 0 0 0 0 0 0 -0.6422 -6.7901 1.2702 H 0 0 0 0 0 0 1.0821 -7.1073 1.1858 H 0 0 0 0 0 0 0.4842 -5.7055 2.0696 H 0 0 0 0 0 0 0.2236 -5.7607 -2.2606 H 0 0 0 0 0 0 0.9266 -7.1398 -1.4195 H 0 0 0 0 0 0 -0.7960 -6.8242 -1.3042 H 0 0 0 0 0 0 2.1074 -4.2820 0.6673 H 0 0 0 0 0 0 2.5942 -5.7056 -0.2305 H 0 0 0 0 0 0 2.0012 -4.3039 -1.0988 H 0 0 0 0 0 0 0.7064 -2.6436 -0.1535 H 0 0 0 0 0 0 -5.7305 -2.1872 0.2235 H 0 0 0 0 0 0 -3.7479 -6.4090 -0.8148 H 0 0 0 0 0 0 -5.2028 -8.3911 -0.6867 H 0 0 0 0 0 0 -7.4299 -8.2491 0.4148 H 0 0 0 0 0 0 -8.1890 -6.0931 1.3972 H 0 0 0 0 0 0 -6.7452 -4.0990 1.2903 H 0 0 0 0 0 0 -2.0195 -0.2133 -0.0277 H 0 0 0 0 0 0 0.6115 -0.2649 -1.1003 H 0 0 0 0 0 0 0.7748 -0.2672 0.6499 H 0 0 0 0 0 0 -0.7660 1.8640 -0.9600 H 0 0 0 0 0 0 -0.6530 1.7951 0.7834 H 0 0 0 0 0 0 1.1998 2.7168 -2.2793 H 0 0 0 0 0 0 2.7596 2.8651 -1.4699 H 0 0 0 0 0 0 2.0880 1.2762 -1.7790 H 0 0 0 0 0 0 0.5351 3.7634 1.2988 H 0 0 0 0 0 0 1.8963 4.2804 0.3159 H 0 0 0 0 0 0 0.2686 4.2817 -0.3681 H 0 0 0 0 0 0 1.1469 2.3424 -0.1742 N 0 3 0 0 0 0 1.7682 1.9106 0.4975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 52 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 52 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02199115 > 16.5211 > 9.87003e-05 > 1 > ZINC02199115-590 $$$$ ZINC02199127 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.8066 2.0774 2.4377 C 0 0 0 0 0 0 2.3417 2.5033 2.2940 C 0 0 0 0 0 0 1.3721 1.3243 2.4727 C 0 0 0 0 0 0 -0.0245 1.7326 2.3040 N 0 0 0 0 0 0 -0.6167 2.4083 3.4600 C 0 0 0 0 0 0 -2.8320 2.2993 2.3820 C 0 0 0 0 0 0 -2.0935 1.8380 1.1317 C 0 0 0 0 0 0 -0.7666 1.5783 1.1274 C 0 0 0 0 0 0 -0.0153 1.1351 -0.1323 C 0 0 0 0 0 0 -0.7364 1.5162 -1.4488 C 0 0 0 0 0 0 -2.2339 1.1419 -1.3525 C 0 0 0 0 0 0 -2.9078 1.6926 -0.0946 C 0 0 0 0 0 0 -4.1037 1.9723 -0.1200 O 0 0 0 0 0 0 -0.5610 3.0263 -1.7295 C 0 0 0 0 0 0 -0.1037 0.7371 -2.6170 C 0 0 0 0 0 0 -2.6466 2.5773 4.8485 C 0 0 0 0 0 0 -3.9621 1.8859 5.2536 C 0 0 0 0 0 0 -4.4965 2.4523 6.5519 C 0 0 0 0 0 0 -4.1454 1.8582 7.7834 C 0 0 0 0 0 0 -4.6326 2.3952 8.9905 C 0 0 0 0 0 0 -5.4716 3.5254 8.9720 C 0 0 0 0 0 0 -5.8263 4.1184 7.7455 C 0 0 0 0 0 0 -5.3406 3.5837 6.5368 C 0 0 0 0 0 0 4.4747 2.9293 2.3043 H 0 0 0 0 0 0 4.0064 1.6545 3.4230 H 0 0 0 0 0 0 4.0781 1.3297 1.6913 H 0 0 0 0 0 0 2.2009 2.9575 1.3121 H 0 0 0 0 0 0 2.1282 3.2838 3.0248 H 0 0 0 0 0 0 1.5095 0.8872 3.4630 H 0 0 0 0 0 0 1.6246 0.5234 1.7765 H 0 0 0 0 0 0 -0.0650 2.1587 4.3684 H 0 0 0 0 0 0 -0.5371 3.4889 3.3235 H 0 0 0 0 0 0 -3.0340 3.3678 2.2871 H 0 0 0 0 0 0 -3.7945 1.7889 2.4391 H 0 0 0 0 0 0 0.0866 0.0495 -0.0791 H 0 0 0 0 0 0 0.9983 1.5363 -0.1550 H 0 0 0 0 0 0 -2.7738 1.5017 -2.2294 H 0 0 0 0 0 0 -2.3506 0.0580 -1.3411 H 0 0 0 0 0 0 0.4912 3.2874 -1.8531 H 0 0 0 0 0 0 -1.0719 3.3194 -2.6481 H 0 0 0 0 0 0 -0.9529 3.6533 -0.9288 H 0 0 0 0 0 0 -0.1981 -0.3414 -2.4832 H 0 0 0 0 0 0 -0.5792 0.9866 -3.5669 H 0 0 0 0 0 0 0.9595 0.9596 -2.7193 H 0 0 0 0 0 0 -1.9406 2.4634 5.6735 H 0 0 0 0 0 0 -2.8047 3.6512 4.7303 H 0 0 0 0 0 0 -4.7326 2.0120 4.4920 H 0 0 0 0 0 0 -3.8169 0.8109 5.3720 H 0 0 0 0 0 0 -3.5080 0.9862 7.8189 H 0 0 0 0 0 0 -4.3688 1.9386 9.9344 H 0 0 0 0 0 0 -5.8488 3.9343 9.8992 H 0 0 0 0 0 0 -6.4768 4.9819 7.7352 H 0 0 0 0 0 0 -5.6298 4.0494 5.6053 H 0 0 0 0 0 0 -2.0416 2.0159 3.6125 N 0 3 2 0 0 0 -2.0273 1.0112 3.7199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 54 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02199127 > 54_S_5_6_16_55 > 41.9021 > 4.83231e-05 > 1 > 54_S_5_6_16_55 > 54_S_5_6_16_55 > ZINC02199127-591 $$$$ ZINC02202197 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.3007 2.9401 2.3085 C 0 0 0 0 0 0 -8.8151 2.6650 2.6111 C 0 0 0 0 0 0 -8.8627 0.2424 1.9314 C 0 0 0 0 0 0 -8.8626 -0.2954 3.3724 C 0 0 0 0 0 0 -7.9697 1.9413 0.3712 C 0 0 0 0 0 0 -6.8786 2.9908 0.2317 C 0 0 0 0 0 0 -7.1758 4.3584 -0.0007 C 0 0 0 0 0 0 -6.1340 5.3085 -0.1461 C 0 0 0 0 0 0 -4.7812 4.9109 -0.0562 C 0 0 0 0 0 0 -4.5121 3.5536 0.1838 C 0 0 0 0 0 0 -5.5253 2.6136 0.3233 C 0 0 0 0 0 0 -5.0335 1.3579 0.5581 O 0 0 0 0 0 0 -3.6601 1.4539 0.5856 C 0 0 0 0 0 0 -2.8821 0.3704 0.7927 C 0 0 0 0 0 0 -1.4712 0.1883 0.9602 C 0 0 0 0 0 0 -0.7221 -0.8418 0.4511 C 0 0 0 0 0 0 0.6574 -0.7542 0.8018 C 0 0 0 0 0 0 0.9392 0.3385 1.5788 C 0 0 0 0 0 0 -0.4861 1.2864 1.8980 S 0 0 0 0 0 0 -3.2430 2.8517 0.3287 C 0 0 0 0 0 0 -2.1189 3.3336 0.2282 O 0 0 0 0 0 0 -8.4758 4.7653 -0.0662 O 0 0 0 0 0 0 -10.4670 3.2257 1.2697 H 0 0 0 0 0 0 -10.9386 2.0856 2.5346 H 0 0 0 0 0 0 -10.6603 3.7686 2.9207 H 0 0 0 0 0 0 -8.7056 2.4267 3.6695 H 0 0 0 0 0 0 -8.2476 3.5869 2.4799 H 0 0 0 0 0 0 -9.8806 0.2753 1.5393 H 0 0 0 0 0 0 -8.3289 -0.4809 1.3122 H 0 0 0 0 0 0 -9.2531 -1.3142 3.3969 H 0 0 0 0 0 0 -7.8578 -0.3273 3.7962 H 0 0 0 0 0 0 -9.4950 0.2947 4.0366 H 0 0 0 0 0 0 -8.8928 2.2635 -0.1116 H 0 0 0 0 0 0 -7.6370 1.0681 -0.1923 H 0 0 0 0 0 0 -6.3573 6.3515 -0.3246 H 0 0 0 0 0 0 -3.9738 5.6227 -0.1657 H 0 0 0 0 0 0 -3.4256 -0.5509 0.9357 H 0 0 0 0 0 0 -1.1052 -1.6471 -0.1590 H 0 0 0 0 0 0 1.3843 -1.4846 0.4750 H 0 0 0 0 0 0 1.8943 0.6495 1.9797 H 0 0 0 0 0 0 -8.5791 5.6669 -0.3477 H 0 0 0 0 0 0 -8.2056 1.5726 1.7932 N 0 3 0 0 0 0 -7.2725 1.4498 2.1631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 42 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 42 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 20 21 2 0 0 0 22 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC02202197 > 55.72 > 0.000125218 > 1 > ZINC02202197-592 $$$$ ZINC02203453 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.5168 5.1693 4.5296 C 0 0 0 0 0 0 3.9229 4.5764 3.1779 C 0 0 0 0 0 0 2.8491 3.8058 2.6663 O 0 0 0 0 0 0 2.9909 3.1871 1.4761 C 0 0 0 0 0 0 4.0092 3.2547 0.7888 O 0 0 0 0 0 0 1.7689 2.4302 1.1113 C 0 0 0 0 0 0 1.5534 1.7161 0.0031 C 0 0 0 0 0 0 0.1465 1.1686 0.1043 C 0 0 1 0 0 0 0.1928 0.0824 0.1528 H 0 0 0 0 0 0 -0.4255 1.6576 1.3803 N 0 0 1 0 0 0 0.6709 2.3773 1.9417 N 0 0 0 0 0 0 -0.7130 1.6107 -1.1090 C 0 0 0 0 0 0 -1.4791 2.5716 -0.9921 O 0 0 0 0 0 0 -0.5939 0.8729 -2.4062 C 0 0 0 0 0 0 0.1211 -0.3434 -2.5308 C 0 0 0 0 0 0 0.2182 -0.9959 -3.7750 C 0 0 0 0 0 0 -0.4094 -0.4527 -4.9122 C 0 0 0 0 0 0 -1.1360 0.7483 -4.7982 C 0 0 0 0 0 0 -1.2286 1.4025 -3.5545 C 0 0 0 0 0 0 -0.2957 -1.1536 -6.2498 C 0 0 0 0 0 0 2.4849 1.4911 -1.1122 C 0 0 0 0 0 0 2.5560 2.4150 -2.1729 C 0 0 0 0 0 0 3.4019 2.1625 -3.2702 C 0 0 0 0 0 0 4.1844 0.9810 -3.3167 C 0 0 0 0 0 0 4.1044 0.0682 -2.2456 C 0 0 0 0 0 0 3.2582 0.3153 -1.1479 C 0 0 0 0 0 0 5.0313 0.6516 -4.3521 O 0 0 0 0 0 0 5.1206 1.5451 -5.4518 C 0 0 0 0 0 0 2.6427 5.8128 4.4289 H 0 0 0 0 0 0 3.2775 4.3833 5.2462 H 0 0 0 0 0 0 4.3261 5.7678 4.9478 H 0 0 0 0 0 0 4.8079 3.9486 3.2920 H 0 0 0 0 0 0 4.1740 5.3736 2.4765 H 0 0 0 0 0 0 -1.1727 2.3173 1.1524 H 0 0 0 0 0 0 0.5736 2.9863 2.7457 H 0 0 0 0 0 0 0.6218 -0.7934 -1.6883 H 0 0 0 0 0 0 0.7824 -1.9144 -3.8524 H 0 0 0 0 0 0 -1.6229 1.1765 -5.6626 H 0 0 0 0 0 0 -1.7883 2.3253 -3.4887 H 0 0 0 0 0 0 0.6338 -0.8699 -6.7439 H 0 0 0 0 0 0 -0.3002 -2.2363 -6.1206 H 0 0 0 0 0 0 -1.1275 -0.8897 -6.9036 H 0 0 0 0 0 0 1.9571 3.3138 -2.1522 H 0 0 0 0 0 0 3.4280 2.8906 -4.0657 H 0 0 0 0 0 0 4.6985 -0.8332 -2.2716 H 0 0 0 0 0 0 3.2044 -0.3979 -0.3387 H 0 0 0 0 0 0 5.8209 1.1446 -6.1847 H 0 0 0 0 0 0 4.1563 1.6638 -5.9479 H 0 0 0 0 0 0 5.4915 2.5229 -5.1416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02203453 > 8_R_10_12_7_9 > 65.8099 > 0.000140882 > 1 > 8_R_10_12_7_9 > 10_S_11_8_34 > 8_R_10_12_7_9 > 10_S_11_8_34 > ZINC02203453-593 $$$$ ZINC02203455 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.7367 6.9848 -5.1687 C 0 0 0 0 0 0 -2.6664 6.0825 -4.5493 C 0 0 0 0 0 0 -3.0654 5.7192 -3.2389 O 0 0 0 0 0 0 -2.2628 4.9237 -2.5026 C 0 0 0 0 0 0 -1.1851 4.4846 -2.9021 O 0 0 0 0 0 0 -2.8460 4.6557 -1.1654 C 0 0 0 0 0 0 -2.3013 3.9503 -0.1699 C 0 0 0 0 0 0 -3.2648 4.0230 0.9925 C 0 0 2 0 0 0 -3.6350 3.0210 1.2000 H 0 0 0 0 0 0 -4.4200 4.8414 0.5508 N 0 0 1 0 0 0 -4.0828 5.1452 -0.8020 N 0 0 0 0 0 0 -2.5663 4.5915 2.2581 C 0 0 0 0 0 0 -2.6082 5.8007 2.4985 O 0 0 0 0 0 0 -1.8387 3.6537 3.1737 C 0 0 0 0 0 0 -1.7409 2.2615 2.9287 C 0 0 0 0 0 0 -1.0302 1.4234 3.8096 C 0 0 0 0 0 0 -0.4097 1.9597 4.9540 C 0 0 0 0 0 0 -0.5064 3.3401 5.2141 C 0 0 0 0 0 0 -1.2133 4.1778 4.3300 C 0 0 0 0 0 0 0.3541 1.0560 5.8994 C 0 0 0 0 0 0 -1.0176 3.2326 -0.1793 C 0 0 0 0 0 0 -0.9779 1.8802 -0.5683 C 0 0 0 0 0 0 0.2395 1.1746 -0.5218 C 0 0 0 0 0 0 1.4229 1.8026 -0.0837 C 0 0 0 0 0 0 1.3719 3.1650 0.3059 C 0 0 0 0 0 0 0.1568 3.8752 0.2584 C 0 0 0 0 0 0 2.5645 1.0320 -0.0629 O 0 0 0 0 0 0 3.7704 1.6364 0.3804 C 0 0 0 0 0 0 -3.4559 7.2797 -6.1797 H 0 0 0 0 0 0 -4.6972 6.4721 -5.2244 H 0 0 0 0 0 0 -3.8718 7.8930 -4.5809 H 0 0 0 0 0 0 -1.7083 6.6035 -4.5140 H 0 0 0 0 0 0 -2.5306 5.1864 -5.1569 H 0 0 0 0 0 0 -5.2769 4.2915 0.5778 H 0 0 0 0 0 0 -4.4420 5.9741 -1.2614 H 0 0 0 0 0 0 -2.1867 1.8062 2.0589 H 0 0 0 0 0 0 -0.9592 0.3661 3.5980 H 0 0 0 0 0 0 -0.0374 3.7653 6.0898 H 0 0 0 0 0 0 -1.2702 5.2359 4.5459 H 0 0 0 0 0 0 -0.3226 0.6271 6.6385 H 0 0 0 0 0 0 0.8317 0.2408 5.3550 H 0 0 0 0 0 0 1.1325 1.6093 6.4256 H 0 0 0 0 0 0 -1.8758 1.3819 -0.9029 H 0 0 0 0 0 0 0.2697 0.1381 -0.8232 H 0 0 0 0 0 0 2.2499 3.6891 0.6496 H 0 0 0 0 0 0 0.1278 4.9108 0.5658 H 0 0 0 0 0 0 4.0550 2.4733 -0.2588 H 0 0 0 0 0 0 3.6877 1.9803 1.4123 H 0 0 0 0 0 0 4.5758 0.9033 0.3410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02203455 > 8_S_10_12_7_9 > 68.7907 > 5.88013e-05 > 1 > 8_S_10_12_7_9 > 10_S_11_8_34 > 8_S_10_12_7_9 > 10_S_11_8_34 > ZINC02203455-594 $$$$ ZINC02203656 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.9516 10.0737 -4.6087 C 0 0 0 0 0 0 2.1302 10.2951 -3.3330 C 0 0 0 0 0 0 0.8756 9.4102 -3.2812 C 0 0 0 0 0 0 0.0533 9.6341 -1.9972 C 0 0 0 0 0 0 -2.2141 9.0525 -2.8132 C 0 0 0 0 0 0 -1.5653 8.5588 -0.4775 C 0 0 0 0 0 0 -2.4845 7.3608 -0.2988 C 0 0 0 0 0 0 -3.8962 7.4983 -0.2635 C 0 0 0 0 0 0 -4.7269 6.3654 -0.0743 C 0 0 0 0 0 0 -4.1634 5.0786 0.0768 C 0 0 0 0 0 0 -2.7641 4.9666 0.0312 C 0 0 0 0 0 0 -1.9408 6.0705 -0.1516 C 0 0 0 0 0 0 -0.6165 5.7256 -0.1756 O 0 0 0 0 0 0 -0.5422 4.3645 0.0185 C 0 0 0 0 0 0 0.6453 3.7212 0.0278 C 0 0 0 0 0 0 0.9521 2.3013 0.2742 C 0 0 0 0 0 0 0.3312 1.5508 1.2960 C 0 0 0 0 0 0 0.6634 0.1967 1.4855 C 0 0 0 0 0 0 1.6220 -0.4213 0.6609 C 0 0 0 0 0 0 2.2609 0.3174 -0.3643 C 0 0 0 0 0 0 1.9166 1.6722 -0.5413 C 0 0 0 0 0 0 3.2112 -0.1984 -1.2177 O 0 0 0 0 0 0 3.5758 -1.5632 -1.0674 C 0 0 0 0 0 0 -1.9041 3.7954 0.1444 C 0 0 0 0 0 0 -2.2614 2.6285 0.2764 O 0 0 0 0 0 0 -4.4582 8.7294 -0.4357 O 0 0 0 0 0 0 3.8348 10.7143 -4.6180 H 0 0 0 0 0 0 3.2970 9.0422 -4.6899 H 0 0 0 0 0 0 2.3728 10.3048 -5.5039 H 0 0 0 0 0 0 1.8474 11.3476 -3.2730 H 0 0 0 0 0 0 2.7644 10.0985 -2.4669 H 0 0 0 0 0 0 1.1797 8.3643 -3.3507 H 0 0 0 0 0 0 0.2753 9.6179 -4.1674 H 0 0 0 0 0 0 -0.2883 10.6694 -1.9338 H 0 0 0 0 0 0 0.7237 9.4841 -1.1487 H 0 0 0 0 0 0 -2.6756 10.0032 -2.5406 H 0 0 0 0 0 0 -1.8741 9.1283 -3.8455 H 0 0 0 0 0 0 -2.9940 8.2906 -2.8043 H 0 0 0 0 0 0 -2.0487 9.4752 -0.1341 H 0 0 0 0 0 0 -0.7122 8.4056 0.1856 H 0 0 0 0 0 0 -5.8033 6.4668 -0.0477 H 0 0 0 0 0 0 -4.7830 4.2033 0.2202 H 0 0 0 0 0 0 1.5234 4.3361 -0.1006 H 0 0 0 0 0 0 -0.4002 2.0027 1.9497 H 0 0 0 0 0 0 0.1804 -0.3715 2.2674 H 0 0 0 0 0 0 1.8495 -1.4618 0.8365 H 0 0 0 0 0 0 2.4066 2.2284 -1.3267 H 0 0 0 0 0 0 4.0057 -1.7554 -0.0835 H 0 0 0 0 0 0 2.7220 -2.2238 -1.2245 H 0 0 0 0 0 0 4.3303 -1.8185 -1.8115 H 0 0 0 0 0 0 -5.3928 8.7475 -0.2642 H 0 0 0 0 0 0 -1.1053 8.7075 -1.8837 N 0 3 2 0 0 0 -0.7685 7.7917 -2.1477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 52 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 52 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02203656 > 52_S_6_4_5_53 > 58.4309 > 9.60202e-05 > 1 > 52_S_6_4_5_53 > 52_S_6_4_5_53 > ZINC02203656-595 $$$$ ZINC02205350 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.5243 -7.7107 -9.0378 C 0 0 0 0 0 0 6.6829 -6.7115 -8.2700 C 0 0 0 0 0 0 5.9531 -7.1265 -7.1353 C 0 0 0 0 0 0 5.1639 -6.1993 -6.4255 C 0 0 0 0 0 0 5.1050 -4.8594 -6.8570 C 0 0 0 0 0 0 5.8315 -4.4386 -7.9878 C 0 0 0 0 0 0 6.6201 -5.3673 -8.6960 C 0 0 0 0 0 0 4.1142 -3.6734 -5.9501 S 0 0 0 0 0 0 3.0804 -4.4119 -5.2016 O 0 0 0 0 0 0 3.6903 -2.6237 -6.8873 O 0 0 0 0 0 0 5.2190 -3.0060 -4.8724 N 0 0 0 0 0 0 4.8391 -2.5010 -3.7505 C 0 0 0 0 0 0 5.7675 -1.8928 -2.9221 N 0 0 0 0 0 0 5.4996 -1.4741 -1.5501 C 0 0 0 0 0 0 3.1620 -2.0977 -1.9104 C 0 0 0 0 0 0 3.5391 -2.4809 -3.2647 N 0 0 0 0 0 0 3.7709 -0.6043 -0.0163 C 0 0 0 0 0 0 2.4353 0.1129 0.0424 C 0 0 0 0 0 0 1.2841 -0.5623 0.5059 C 0 0 0 0 0 0 0.0424 0.1004 0.5374 C 0 0 0 0 0 0 -0.0539 1.4383 0.1117 C 0 0 0 0 0 0 1.0925 2.1179 -0.3406 C 0 0 0 0 0 0 2.3364 1.4593 -0.3741 C 0 0 0 0 0 0 6.9321 -8.1739 -9.8275 H 0 0 0 0 0 0 8.3863 -7.2253 -9.4967 H 0 0 0 0 0 0 7.8946 -8.4984 -8.3808 H 0 0 0 0 0 0 5.9928 -8.1564 -6.8091 H 0 0 0 0 0 0 4.6006 -6.5099 -5.5581 H 0 0 0 0 0 0 5.7753 -3.4079 -8.3073 H 0 0 0 0 0 0 7.1720 -5.0450 -9.5680 H 0 0 0 0 0 0 6.7444 -1.9023 -3.2067 H 0 0 0 0 0 0 6.1679 -0.6520 -1.2899 H 0 0 0 0 0 0 5.7198 -2.3055 -0.8780 H 0 0 0 0 0 0 3.1899 -2.9803 -1.2693 H 0 0 0 0 0 0 2.1348 -1.7307 -1.9253 H 0 0 0 0 0 0 2.8356 -3.0227 -3.7783 H 0 0 0 0 0 0 4.5423 0.0845 0.3327 H 0 0 0 0 0 0 3.7780 -1.4534 0.6696 H 0 0 0 0 0 0 1.3325 -1.5876 0.8468 H 0 0 0 0 0 0 -0.8410 -0.4123 0.8941 H 0 0 0 0 0 0 -1.0080 1.9475 0.1411 H 0 0 0 0 0 0 1.0122 3.1500 -0.6553 H 0 0 0 0 0 0 3.2023 2.0103 -0.7147 H 0 0 0 0 0 0 4.0836 -1.0539 -1.3939 N 0 3 1 0 0 0 3.9500 -0.2512 -1.9930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 44 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02205350 > 42.0666 > 8.97933e-05 > 1 > 44_S_15_14_17_45 > 44_S_15_14_17_45 > ZINC02205350-596 $$$$ ZINC02207259 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.6157 -0.1228 3.1704 C 0 0 0 0 0 0 -0.5038 0.7511 0.8668 C 0 0 0 0 0 0 -0.2756 2.0073 0.0124 C 0 0 0 0 0 0 0.9909 2.6893 0.2986 N 0 0 0 0 0 0 1.3358 2.8394 1.7164 C 0 0 0 0 0 0 1.0671 1.5721 2.5484 C 0 0 0 0 0 0 1.4399 3.6286 -0.6321 C 0 0 0 0 0 0 0.7031 4.1832 -1.5211 N 0 0 0 0 0 0 1.4643 5.0501 -2.2907 C 0 0 0 0 0 0 0.9819 5.6999 -3.2160 O 0 0 0 0 0 0 2.8790 5.1215 -1.9054 C 0 0 0 0 0 0 3.7768 5.8835 -2.5679 C 0 0 0 0 0 0 5.2054 6.0758 -2.2656 C 0 0 0 0 0 0 5.7124 6.1102 -0.9485 C 0 0 0 0 0 0 7.0915 6.2769 -0.7157 C 0 0 0 0 0 0 7.9992 6.4114 -1.7887 C 0 0 0 0 0 0 7.4863 6.3765 -3.1035 C 0 0 0 0 0 0 6.1080 6.2108 -3.3395 C 0 0 0 0 0 0 9.4431 6.5881 -1.5427 C 0 0 0 0 0 0 10.1976 7.5160 -2.2962 C 0 0 0 0 0 0 11.5762 7.6878 -2.0635 C 0 0 0 0 0 0 12.2221 6.9296 -1.0700 C 0 0 0 0 0 0 11.4855 6.0014 -0.3115 C 0 0 0 0 0 0 10.1068 5.8345 -0.5477 C 0 0 0 0 0 0 3.1703 4.0358 -0.5513 S 0 0 0 0 0 0 0.0446 -0.9677 2.9655 H 0 0 0 0 0 0 -0.5138 0.1364 4.2256 H 0 0 0 0 0 0 -1.6439 -0.4536 3.0137 H 0 0 0 0 0 0 -1.5154 0.3775 0.6977 H 0 0 0 0 0 0 0.1788 -0.0387 0.5458 H 0 0 0 0 0 0 -0.3128 1.7290 -1.0437 H 0 0 0 0 0 0 -1.0905 2.7183 0.1629 H 0 0 0 0 0 0 0.7600 3.6767 2.1154 H 0 0 0 0 0 0 2.3843 3.1133 1.8406 H 0 0 0 0 0 0 1.1998 1.7994 3.6078 H 0 0 0 0 0 0 1.8077 0.8093 2.2985 H 0 0 0 0 0 0 3.4186 6.4767 -3.3988 H 0 0 0 0 0 0 5.0488 6.0386 -0.1014 H 0 0 0 0 0 0 7.4542 6.3194 0.3008 H 0 0 0 0 0 0 8.1572 6.4688 -3.9455 H 0 0 0 0 0 0 5.7482 6.1820 -4.3581 H 0 0 0 0 0 0 9.7157 8.1128 -3.0568 H 0 0 0 0 0 0 12.1374 8.4035 -2.6469 H 0 0 0 0 0 0 13.2799 7.0599 -0.8908 H 0 0 0 0 0 0 11.9790 5.4155 0.4503 H 0 0 0 0 0 0 9.5580 5.1111 0.0367 H 0 0 0 0 0 0 -0.2936 1.0370 2.3049 N 0 3 0 0 0 0 -0.9437 1.7727 2.5490 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 47 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02207259 > 56.7424 > 8.43977e-05 > 1 > ZINC02207259-597 $$$$ ZINC02207441 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.4744 0.2901 0.7822 C 0 0 0 0 0 0 -0.6474 1.7734 1.0894 C 0 0 0 0 0 0 -1.2463 2.6515 0.2321 C 0 0 0 0 0 0 -1.4359 4.1136 0.4290 C 0 0 0 0 0 0 -1.1062 4.7832 1.4118 O 0 0 0 0 0 0 -2.1020 4.6332 -0.7708 C 0 0 0 0 0 0 -2.4967 5.9512 -1.0646 C 0 0 0 0 0 0 -3.1285 6.1939 -2.3054 C 0 0 0 0 0 0 -3.3534 5.1357 -3.2195 C 0 0 0 0 0 0 -2.9501 3.8174 -2.9080 C 0 0 0 0 0 0 -2.3228 3.5935 -1.6690 C 0 0 0 0 0 0 -1.8132 2.3367 -1.1064 C 0 0 0 0 0 0 -1.8597 1.2368 -1.6575 O 0 0 0 0 0 0 -0.1315 2.1155 2.3389 N 0 0 0 0 0 0 -0.9851 2.5315 3.4480 C 0 0 0 0 0 0 -0.7512 1.6494 4.6848 C 0 0 0 0 0 0 1.5306 1.1445 3.8947 C 0 0 0 0 0 0 1.2908 2.0122 2.6462 C 0 0 0 0 0 0 0.9764 0.8373 6.2809 C 0 0 0 0 0 0 0.3936 1.5255 7.5010 C 0 0 0 0 0 0 -0.6039 1.0175 8.2477 C 0 0 0 0 0 0 -1.2119 1.6429 9.4349 C 0 0 0 0 0 0 -0.7453 2.8624 9.9818 C 0 0 0 0 0 0 -1.3699 3.4250 11.1122 C 0 0 0 0 0 0 -2.4678 2.7783 11.7081 C 0 0 0 0 0 0 -2.9400 1.5665 11.1725 C 0 0 0 0 0 0 -2.3152 1.0041 10.0428 C 0 0 0 0 0 0 -1.4419 -0.1719 0.5791 H 0 0 0 0 0 0 -0.0197 -0.2671 1.6005 H 0 0 0 0 0 0 0.1513 0.1540 -0.1014 H 0 0 0 0 0 0 -2.3208 6.7539 -0.3618 H 0 0 0 0 0 0 -3.4431 7.1963 -2.5606 H 0 0 0 0 0 0 -3.8376 5.3383 -4.1647 H 0 0 0 0 0 0 -3.1173 3.0032 -3.6000 H 0 0 0 0 0 0 -0.7800 3.5774 3.6837 H 0 0 0 0 0 0 -2.0351 2.4848 3.1517 H 0 0 0 0 0 0 -1.1150 0.6390 4.4882 H 0 0 0 0 0 0 -1.3441 2.0404 5.5131 H 0 0 0 0 0 0 1.2983 0.1022 3.6677 H 0 0 0 0 0 0 2.5888 1.1792 4.1593 H 0 0 0 0 0 0 1.8317 1.5979 1.7926 H 0 0 0 0 0 0 1.6871 3.0183 2.7954 H 0 0 0 0 0 0 0.5889 -0.1801 6.1935 H 0 0 0 0 0 0 2.0532 0.7507 6.4383 H 0 0 0 0 0 0 0.8295 2.4798 7.7585 H 0 0 0 0 0 0 -1.0165 0.0557 7.9742 H 0 0 0 0 0 0 0.0971 3.3873 9.5605 H 0 0 0 0 0 0 -1.0057 4.3540 11.5276 H 0 0 0 0 0 0 -2.9457 3.2093 12.5770 H 0 0 0 0 0 0 -3.7821 1.0674 11.6313 H 0 0 0 0 0 0 -2.6956 0.0718 9.6508 H 0 0 0 0 0 0 0.6954 1.6013 5.0381 N 0 3 0 0 0 0 0.9691 2.5589 5.2076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 52 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02207441 > 104.337 > 5.95647e-05 > 1 > ZINC02207441-598 $$$$ ZINC02210311 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.5548 3.8421 -4.9755 C 0 0 0 0 0 0 -2.6678 1.7456 -5.9302 C 0 0 0 0 0 0 -1.4092 0.8678 -6.0561 C 0 0 0 0 0 0 -0.8290 0.4307 -4.7059 C 0 0 0 0 0 0 -1.2007 1.1468 -3.5350 C 0 0 0 0 0 0 -0.6221 0.7673 -2.2992 C 0 0 0 0 0 0 0.6599 -0.9660 -3.3337 C 0 0 0 0 0 0 0.1152 -0.6344 -4.6055 C 0 0 0 0 0 0 0.5323 -1.3681 -5.7957 C 0 0 0 0 0 0 0.8634 -1.9483 -6.7335 N 0 0 0 0 0 0 1.5576 -1.9616 -3.1267 N 0 0 0 0 0 0 2.1503 -2.3436 -1.8509 C 0 0 0 0 0 0 3.1298 -3.5179 -1.9849 C 0 0 0 0 0 0 3.7234 -3.8781 -0.6401 C 0 0 0 0 0 0 4.9184 -3.2653 -0.2055 C 0 0 0 0 0 0 5.4630 -3.5923 1.0514 C 0 0 0 0 0 0 4.8166 -4.5313 1.8774 C 0 0 0 0 0 0 3.6259 -5.1461 1.4459 C 0 0 0 0 0 0 3.0791 -4.8210 0.1895 C 0 0 0 0 0 0 -0.9084 1.3616 -1.1289 N 0 0 0 0 0 0 0.0926 1.7375 -0.1282 C 0 0 0 0 0 0 -0.6805 2.2362 1.0899 C 0 0 0 0 0 0 -1.9718 1.4356 1.0210 C 0 0 0 0 0 0 -2.2199 1.3067 -0.4810 C 0 0 0 0 0 0 -2.1991 2.3131 -3.5900 C 0 0 0 0 0 0 -3.3520 4.6620 -4.2836 H 0 0 0 0 0 0 -3.6710 4.2795 -5.9691 H 0 0 0 0 0 0 -4.5103 3.3949 -4.6939 H 0 0 0 0 0 0 -3.5182 1.1386 -5.6108 H 0 0 0 0 0 0 -2.9275 2.1485 -6.9117 H 0 0 0 0 0 0 -1.6643 -0.0039 -6.6627 H 0 0 0 0 0 0 -0.6336 1.4050 -6.6059 H 0 0 0 0 0 0 1.8667 -2.5184 -3.9180 H 0 0 0 0 0 0 2.6725 -1.4848 -1.4255 H 0 0 0 0 0 0 1.3568 -2.6131 -1.1516 H 0 0 0 0 0 0 2.6310 -4.3986 -2.3937 H 0 0 0 0 0 0 3.9424 -3.2733 -2.6715 H 0 0 0 0 0 0 5.4334 -2.5486 -0.8289 H 0 0 0 0 0 0 6.3825 -3.1301 1.3828 H 0 0 0 0 0 0 5.2394 -4.7871 2.8392 H 0 0 0 0 0 0 3.1382 -5.8739 2.0795 H 0 0 0 0 0 0 2.1690 -5.3095 -0.1279 H 0 0 0 0 0 0 0.6911 0.8692 0.1515 H 0 0 0 0 0 0 0.7742 2.5023 -0.5045 H 0 0 0 0 0 0 -0.1387 2.0943 2.0266 H 0 0 0 0 0 0 -0.8965 3.3011 0.9892 H 0 0 0 0 0 0 -2.7978 1.9106 1.5528 H 0 0 0 0 0 0 -1.8178 0.4492 1.4621 H 0 0 0 0 0 0 -2.8324 2.1442 -0.8154 H 0 0 0 0 0 0 -2.7544 0.3831 -0.7109 H 0 0 0 0 0 0 -3.1380 1.9638 -3.1563 H 0 0 0 0 0 0 -1.8414 3.1273 -2.9557 H 0 0 0 0 0 0 -2.4553 2.8437 -4.9564 N 0 3 2 0 0 0 -1.6305 3.3559 -5.2453 H 0 0 0 0 0 0 0.2623 -0.2428 -2.2617 N 0 3 0 0 0 0 0.6353 -0.4782 -1.3395 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 20 1 0 0 0 6 55 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 55 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC02210311 > 53_R_25_2_1_54 > 117.68 > 8.9148e-05 > 1 > 53_R_25_2_1_54 > 53_R_25_2_1_54 > ZINC02210311-599 $$$$ ZINC02211713 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.2634 5.0244 -3.7090 C 0 0 0 0 0 0 0.0324 5.3376 -2.2562 C 0 0 0 0 0 0 0.6390 4.4775 -1.4087 C 0 0 0 0 0 0 0.9063 4.8940 0.0003 C 0 0 0 0 0 0 1.5333 4.2183 0.8147 O 0 0 0 0 0 0 0.3784 6.2310 0.3744 C 0 0 0 0 0 0 0.4999 6.7116 1.6970 C 0 0 0 0 0 0 -0.0099 7.9765 2.0440 C 0 0 0 0 0 0 -0.6357 8.7740 1.0675 C 0 0 0 0 0 0 -0.7455 8.3090 -0.2632 C 0 0 0 0 0 0 -0.2499 7.0300 -0.6061 C 0 0 0 0 0 0 -0.4055 6.5917 -1.9005 O 0 0 0 0 0 0 -1.3888 9.1740 -1.3385 C 0 0 0 0 0 0 -3.7259 9.0094 -0.5146 C 0 0 0 0 0 0 -5.1246 8.4446 -0.8214 C 0 0 0 0 0 0 -5.6767 8.9891 -2.1495 C 0 0 0 0 0 0 -4.6615 8.7208 -3.2731 C 0 0 0 0 0 0 -3.2744 9.2875 -2.9232 C 0 0 0 0 0 0 -7.0537 8.3937 -2.4766 C 0 0 0 0 0 0 -1.1563 9.9869 1.4130 O 0 0 0 0 0 0 1.0191 3.2490 -1.9113 O 0 0 0 0 0 0 1.1294 2.1487 -1.0990 C 0 0 0 0 0 0 2.4005 1.6555 -0.7467 C 0 0 0 0 0 0 2.5174 0.5172 0.0749 C 0 0 0 0 0 0 1.3581 -0.1491 0.5450 C 0 0 0 0 0 0 0.0919 0.3437 0.1721 C 0 0 0 0 0 0 -0.0266 1.4820 -0.6478 C 0 0 0 0 0 0 1.3767 -1.2655 1.3509 O 0 0 0 0 0 0 2.6376 -1.7880 1.7441 C 0 0 0 0 0 0 -0.9433 4.1749 -3.7829 H 0 0 0 0 0 0 -0.7156 5.8749 -4.2185 H 0 0 0 0 0 0 0.6578 4.7650 -4.2328 H 0 0 0 0 0 0 0.9823 6.1055 2.4531 H 0 0 0 0 0 0 0.0857 8.3172 3.0660 H 0 0 0 0 0 0 -1.3678 10.2303 -1.0657 H 0 0 0 0 0 0 -0.7737 9.0935 -2.2364 H 0 0 0 0 0 0 -3.3654 8.5572 0.4100 H 0 0 0 0 0 0 -3.7863 10.0839 -0.3304 H 0 0 0 0 0 0 -5.8054 8.6974 -0.0060 H 0 0 0 0 0 0 -5.0859 7.3541 -0.8517 H 0 0 0 0 0 0 -5.8036 10.0694 -2.0512 H 0 0 0 0 0 0 -5.0142 9.1683 -4.2046 H 0 0 0 0 0 0 -4.5892 7.6484 -3.4640 H 0 0 0 0 0 0 -3.3193 10.3773 -2.8700 H 0 0 0 0 0 0 -2.5764 9.0411 -3.7256 H 0 0 0 0 0 0 -7.0113 7.3096 -2.5907 H 0 0 0 0 0 0 -7.7770 8.6128 -1.6896 H 0 0 0 0 0 0 -7.4539 8.8063 -3.4040 H 0 0 0 0 0 0 -0.9191 10.2657 2.2901 H 0 0 0 0 0 0 3.2898 2.1569 -1.0983 H 0 0 0 0 0 0 3.5085 0.1757 0.3307 H 0 0 0 0 0 0 -0.7960 -0.1637 0.5199 H 0 0 0 0 0 0 -1.0055 1.8381 -0.9295 H 0 0 0 0 0 0 2.4834 -2.6628 2.3756 H 0 0 0 0 0 0 3.2249 -2.1045 0.8811 H 0 0 0 0 0 0 3.2079 -1.0603 2.3231 H 0 0 0 0 0 0 -2.7780 8.7425 -1.6321 N 0 3 0 0 0 0 -2.7286 7.7391 -1.7415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 57 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 57 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02211713 > 45.8054 > 0.000158067 > 1 > ZINC02211713-600 $$$$ ZINC02211816 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.9154 -2.0630 -0.2261 C 0 0 0 0 0 0 1.0666 -0.5490 -0.1483 C 0 0 0 0 0 0 -0.0811 0.2561 0.0205 C 0 0 0 0 0 0 0.0370 1.6542 0.0779 C 0 0 0 0 0 0 1.2986 2.2642 -0.0221 C 0 0 0 0 0 0 2.4614 1.4725 -0.1691 C 0 0 0 0 0 0 2.3411 0.0629 -0.2545 C 0 0 0 0 0 0 3.4521 -0.7303 -0.4554 O 0 0 0 0 0 0 4.7147 -0.2426 -0.6159 C 0 0 0 0 0 0 5.6774 -0.9724 -0.8195 O 0 0 0 0 0 0 4.8642 1.2217 -0.4915 C 0 0 0 0 0 0 3.8196 2.0413 -0.2663 C 0 0 0 0 0 0 4.0258 3.5371 -0.0596 C 0 0 0 0 0 0 4.6853 3.4305 2.3395 C 0 0 0 0 0 0 4.2368 3.7648 3.7715 C 0 0 0 0 0 0 4.0126 5.2791 3.9592 C 0 0 0 0 0 0 3.0334 5.7840 2.8849 C 0 0 0 0 0 0 3.5070 5.4109 1.4688 C 0 0 0 0 0 0 3.5325 5.6424 5.3806 C 0 0 0 0 0 0 4.4887 5.1752 6.4623 C 0 0 0 0 0 0 4.1678 4.0582 7.2634 C 0 0 0 0 0 0 5.0638 3.6210 8.2582 C 0 0 0 0 0 0 6.2815 4.2989 8.4577 C 0 0 0 0 0 0 6.6025 5.4168 7.6642 C 0 0 0 0 0 0 5.7079 5.8552 6.6689 C 0 0 0 0 0 0 -1.3238 -0.2933 0.1201 O 0 0 0 0 0 0 0.4395 -2.3442 -1.1660 H 0 0 0 0 0 0 1.8686 -2.5882 -0.1675 H 0 0 0 0 0 0 0.3003 -2.4297 0.5960 H 0 0 0 0 0 0 -0.8547 2.2569 0.1867 H 0 0 0 0 0 0 1.3302 3.3415 -0.0043 H 0 0 0 0 0 0 5.8721 1.6040 -0.5674 H 0 0 0 0 0 0 5.0552 3.8167 -0.2940 H 0 0 0 0 0 0 3.3987 4.0701 -0.7767 H 0 0 0 0 0 0 4.7940 2.3483 2.2522 H 0 0 0 0 0 0 5.6719 3.8584 2.1502 H 0 0 0 0 0 0 4.9963 3.4075 4.4699 H 0 0 0 0 0 0 3.3245 3.2187 4.0182 H 0 0 0 0 0 0 4.9701 5.7809 3.8042 H 0 0 0 0 0 0 2.9301 6.8684 2.9604 H 0 0 0 0 0 0 2.0376 5.3747 3.0659 H 0 0 0 0 0 0 4.4364 5.9348 1.2357 H 0 0 0 0 0 0 2.7654 5.7525 0.7443 H 0 0 0 0 0 0 3.4178 6.7238 5.4750 H 0 0 0 0 0 0 2.5442 5.2203 5.5701 H 0 0 0 0 0 0 3.2344 3.5316 7.1264 H 0 0 0 0 0 0 4.8156 2.7688 8.8751 H 0 0 0 0 0 0 6.9659 3.9666 9.2257 H 0 0 0 0 0 0 7.5336 5.9414 7.8258 H 0 0 0 0 0 0 5.9625 6.7191 6.0720 H 0 0 0 0 0 0 -1.3524 -1.2305 -0.0047 H 0 0 0 0 0 0 3.7099 3.9431 1.3375 N 0 3 0 0 0 0 2.8236 3.5110 1.5628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02211816 > 41.3492 > 6.13884e-05 > 1 > ZINC02211816-601 $$$$ ZINC02212453 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.9380 -0.5356 -0.9381 C 0 0 0 0 0 0 -0.0867 -0.0500 0.2413 C 0 0 0 0 0 0 -0.9308 0.3576 1.4536 C 0 0 0 0 0 0 -0.0532 0.7892 2.4835 O 0 0 0 0 0 0 -0.5959 1.1870 3.6849 C 0 0 0 0 0 0 -1.9833 1.2312 3.9619 C 0 0 0 0 0 0 -2.4475 1.6543 5.2222 C 0 0 0 0 0 0 -1.5382 2.0441 6.2353 C 0 0 0 0 0 0 -0.1520 1.9964 5.9536 C 0 0 0 0 0 0 0.3069 1.5727 4.6928 C 0 0 0 0 0 0 -2.0125 2.4833 7.5135 N 0 0 0 0 0 0 -1.4900 2.1199 8.6973 C 0 0 0 0 0 0 -0.5464 1.3642 8.8962 O 0 0 0 0 0 0 -2.2081 2.8071 9.8524 C 0 0 0 0 0 0 -3.3257 3.5949 9.1553 C 0 0 2 0 0 0 -4.3014 3.1780 9.4123 H 0 0 0 0 0 0 -3.0289 3.3404 7.6875 C 0 0 0 0 0 0 -3.6004 4.0120 6.8324 O 0 0 0 0 0 0 -4.5922 5.7388 9.3215 C 0 0 0 0 0 0 -4.3983 7.2035 9.4929 C 0 0 0 0 0 0 -4.4111 8.1766 8.5241 C 0 0 0 0 0 0 -4.1688 9.4815 9.0437 C 0 0 0 0 0 0 -3.9747 9.4846 10.3995 C 0 0 0 0 0 0 -4.0955 7.8850 11.0719 S 0 0 0 0 0 0 -0.3074 -0.8175 -1.7818 H 0 0 0 0 0 0 -1.5327 -1.4075 -0.6638 H 0 0 0 0 0 0 -1.6204 0.2429 -1.2805 H 0 0 0 0 0 0 0.6096 -0.8369 0.5339 H 0 0 0 0 0 0 0.5233 0.7965 -0.0760 H 0 0 0 0 0 0 -1.6123 1.1633 1.1756 H 0 0 0 0 0 0 -1.5241 -0.4928 1.7938 H 0 0 0 0 0 0 -2.7133 0.9441 3.2205 H 0 0 0 0 0 0 -3.5144 1.6716 5.3920 H 0 0 0 0 0 0 0.5825 2.2768 6.6951 H 0 0 0 0 0 0 1.3682 1.5372 4.4922 H 0 0 0 0 0 0 -1.5022 3.4330 10.3995 H 0 0 0 0 0 0 -2.6017 2.0517 10.5345 H 0 0 0 0 0 0 -5.0964 5.5389 8.3741 H 0 0 0 0 0 0 -5.2399 5.3562 10.1124 H 0 0 0 0 0 0 -4.5886 8.0139 7.4688 H 0 0 0 0 0 0 -4.1511 10.3626 8.4152 H 0 0 0 0 0 0 -3.7840 10.3356 11.0439 H 0 0 0 0 0 0 -3.2800 5.0639 9.3692 N 0 3 0 0 0 0 -2.7288 5.4730 8.6237 H 0 0 0 0 0 0 -2.8584 5.2916 10.2576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 43 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 43 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC02212453 > 15_R_43_17_14_16 > 12.8777 > 8.05701e-05 > 1 > 15_R_43_17_14_16 > 15_R_43_17_14_16 > ZINC02212453-602 $$$$ ZINC02212454 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.1372 0.4838 0.2177 C 0 0 0 0 0 0 -1.0310 -0.5710 0.0941 C 0 0 0 0 0 0 -0.4850 -1.0199 1.4538 C 0 0 0 0 0 0 0.5271 -1.9904 1.2296 O 0 0 0 0 0 0 1.1608 -2.5431 2.3202 C 0 0 0 0 0 0 0.8807 -2.2053 3.6660 C 0 0 0 0 0 0 1.5817 -2.8237 4.7193 C 0 0 0 0 0 0 2.5801 -3.7919 4.4537 C 0 0 0 0 0 0 2.8549 -4.1272 3.1067 C 0 0 0 0 0 0 2.1510 -3.5076 2.0578 C 0 0 0 0 0 0 3.3013 -4.4209 5.5190 N 0 0 0 0 0 0 3.5261 -5.7424 5.6120 C 0 0 0 0 0 0 3.1294 -6.6205 4.8554 O 0 0 0 0 0 0 4.3281 -6.0806 6.8626 C 0 0 0 0 0 0 4.6262 -4.7044 7.4727 C 0 0 1 0 0 0 5.6932 -4.4837 7.4053 H 0 0 0 0 0 0 3.8534 -3.7717 6.5549 C 0 0 0 0 0 0 3.6844 -2.6028 6.8910 O 0 0 0 0 0 0 4.8941 -3.5717 9.6809 C 0 0 0 0 0 0 4.2422 -3.4281 11.0105 C 0 0 0 0 0 0 4.6471 -3.9452 12.2167 C 0 0 0 0 0 0 3.7628 -3.6198 13.2862 C 0 0 0 0 0 0 2.6976 -2.8603 12.8809 C 0 0 0 0 0 0 2.7619 -2.5166 11.1771 S 0 0 0 0 0 0 -1.7739 1.3809 0.7199 H 0 0 0 0 0 0 -2.5022 0.7801 -0.7662 H 0 0 0 0 0 0 -2.9867 0.1013 0.7844 H 0 0 0 0 0 0 -1.4150 -1.4377 -0.4453 H 0 0 0 0 0 0 -0.2148 -0.1716 -0.5092 H 0 0 0 0 0 0 -0.0744 -0.1621 1.9889 H 0 0 0 0 0 0 -1.2912 -1.4458 2.0535 H 0 0 0 0 0 0 0.1295 -1.4715 3.9154 H 0 0 0 0 0 0 1.3348 -2.5364 5.7306 H 0 0 0 0 0 0 3.6036 -4.8649 2.8545 H 0 0 0 0 0 0 2.3694 -3.7752 1.0338 H 0 0 0 0 0 0 5.2386 -6.6102 6.5770 H 0 0 0 0 0 0 3.7371 -6.7311 7.5084 H 0 0 0 0 0 0 5.9145 -3.9400 9.8007 H 0 0 0 0 0 0 4.9635 -2.5941 9.1997 H 0 0 0 0 0 0 5.5388 -4.5346 12.3844 H 0 0 0 0 0 0 3.9381 -3.9430 14.3042 H 0 0 0 0 0 0 1.8886 -2.4673 13.4865 H 0 0 0 0 0 0 4.1103 -4.5086 8.8513 N 0 3 0 0 0 0 4.0560 -5.3838 9.3506 H 0 0 0 0 0 0 3.1830 -4.1053 8.7837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 43 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 43 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC02212454 > 15_S_43_17_14_16 > 13.6987 > 7.29919e-05 > 1 > 15_S_43_17_14_16 > 15_S_43_17_14_16 > ZINC02212454-603 $$$$ ZINC02213392 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.0473 5.6690 -3.2868 C 0 0 0 0 0 0 2.9328 5.1683 -3.9893 C 0 0 0 0 0 0 2.2041 6.0022 -4.8701 C 0 0 0 0 0 0 2.6060 7.3477 -5.0203 C 0 0 0 0 0 0 3.7158 7.8510 -4.3156 C 0 0 0 0 0 0 4.4379 7.0116 -3.4490 C 0 0 0 0 0 0 4.0848 9.1432 -4.4688 F 0 0 0 0 0 0 1.0159 5.5375 -5.6078 C 0 0 0 0 0 0 0.2134 4.5000 -5.2988 C 0 0 0 0 0 0 -0.9415 4.0823 -6.1079 C 0 0 0 0 0 0 -1.3489 4.5570 -7.1651 O 0 0 0 0 0 0 -1.5009 2.9751 -5.3427 C 0 0 0 0 0 0 -2.6184 2.1629 -5.5951 C 0 0 0 0 0 0 -2.9314 1.1601 -4.6504 C 0 0 0 0 0 0 -2.1347 0.9900 -3.4905 C 0 0 0 0 0 0 -1.0031 1.8161 -3.2628 C 0 0 0 0 0 0 -0.7065 2.8130 -4.2122 C 0 0 0 0 0 0 0.3232 3.7156 -4.1737 O 0 0 0 0 0 0 -0.1322 1.6336 -2.0306 C 0 0 0 0 0 0 -0.2565 1.0115 0.3632 C 0 0 0 0 0 0 -1.2008 0.8767 1.5711 C 0 0 0 0 0 0 -1.8174 2.2312 1.9474 C 0 0 0 0 0 0 -2.5047 2.8585 0.7266 C 0 0 0 0 0 0 -1.5373 2.9587 -0.4659 C 0 0 0 0 0 0 -2.4745 0.0428 -2.5647 O 0 0 0 0 0 0 4.6111 5.0242 -2.6286 H 0 0 0 0 0 0 2.6680 4.1304 -3.8626 H 0 0 0 0 0 0 2.0648 8.0127 -5.6778 H 0 0 0 0 0 0 5.2923 7.4028 -2.9156 H 0 0 0 0 0 0 0.8007 6.0761 -6.5221 H 0 0 0 0 0 0 -3.2180 2.3100 -6.4837 H 0 0 0 0 0 0 -3.7954 0.5341 -4.8276 H 0 0 0 0 0 0 0.6396 2.4032 -1.9750 H 0 0 0 0 0 0 0.3815 0.6775 -2.1438 H 0 0 0 0 0 0 0.1163 0.0226 0.0898 H 0 0 0 0 0 0 0.6136 1.6129 0.6336 H 0 0 0 0 0 0 -1.9938 0.1605 1.3476 H 0 0 0 0 0 0 -0.6579 0.4678 2.4254 H 0 0 0 0 0 0 -1.0431 2.9018 2.3250 H 0 0 0 0 0 0 -2.5347 2.1060 2.7608 H 0 0 0 0 0 0 -2.8830 3.8496 0.9840 H 0 0 0 0 0 0 -3.3783 2.2654 0.4495 H 0 0 0 0 0 0 -0.7374 3.6663 -0.2392 H 0 0 0 0 0 0 -2.0753 3.3623 -1.3253 H 0 0 0 0 0 0 -3.1425 -0.5551 -2.8877 H 0 0 0 0 0 0 -0.9525 1.6298 -0.7956 N 0 3 0 0 0 0 -1.7237 1.0135 -1.0441 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 46 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02213392 > 55.199 > 5.98514e-05 > 1 > ZINC02213392-604 $$$$ ZINC02213482 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.5822 -0.4021 -4.1875 C 0 0 0 0 0 0 0.7340 0.4114 -5.1182 C 0 0 0 0 0 0 -0.3672 1.2251 -4.9130 C 0 0 0 0 0 0 -0.7812 1.6867 -6.2182 C 0 0 0 0 0 0 -1.8248 2.5115 -6.7036 C 0 0 0 0 0 0 -1.9734 2.8070 -8.0733 C 0 0 0 0 0 0 -1.0527 2.2638 -9.0022 C 0 0 0 0 0 0 -0.0056 1.4379 -8.5549 C 0 0 0 0 0 0 0.1184 1.1595 -7.1851 C 0 0 0 0 0 0 1.0186 0.3987 -6.4745 N 0 0 0 0 0 0 1.7773 -0.1249 -6.8914 H 0 0 0 0 0 0 -3.0278 3.6233 -8.4129 O 0 0 0 0 0 0 -3.2295 3.9248 -9.7867 C 0 0 0 0 0 0 -1.0280 1.5362 -3.6491 C 0 0 0 0 0 0 -2.1711 1.9851 -3.5411 O 0 0 0 0 0 0 -0.2308 1.3620 -2.3538 C 0 0 0 0 0 0 -1.2047 1.2654 -0.0640 C 0 0 0 0 0 0 -2.0974 2.0163 0.9425 C 0 0 0 0 0 0 -1.5715 3.3546 1.1980 N 0 0 0 0 0 0 -1.3642 4.1654 -0.0009 C 0 0 0 0 0 0 -0.4571 3.4363 -1.0060 C 0 0 0 0 0 0 -1.1677 3.7497 2.4326 C 0 0 0 0 0 0 -2.0093 3.5294 3.5462 C 0 0 0 0 0 0 -1.6135 3.9332 4.8363 C 0 0 0 0 0 0 -0.3674 4.5583 5.0288 C 0 0 0 0 0 0 0.4837 4.7751 3.9290 C 0 0 0 0 0 0 0.0910 4.3726 2.6385 C 0 0 0 0 0 0 0.9464 4.5572 1.6016 F 0 0 0 0 0 0 0.9747 -1.0709 -3.5775 H 0 0 0 0 0 0 2.2805 -1.0324 -4.7408 H 0 0 0 0 0 0 2.1797 0.2321 -3.5326 H 0 0 0 0 0 0 -2.5404 2.9319 -6.0137 H 0 0 0 0 0 0 -1.1308 2.4653 -10.0605 H 0 0 0 0 0 0 0.6916 1.0236 -9.2677 H 0 0 0 0 0 0 -2.3774 4.4609 -10.2067 H 0 0 0 0 0 0 -3.4130 3.0219 -10.3707 H 0 0 0 0 0 0 -4.1046 4.5663 -9.8898 H 0 0 0 0 0 0 0.7795 1.7574 -2.4628 H 0 0 0 0 0 0 -0.1630 0.2976 -2.1303 H 0 0 0 0 0 0 -1.6705 0.3124 -0.3212 H 0 0 0 0 0 0 -0.2438 1.0355 0.4007 H 0 0 0 0 0 0 -3.1172 2.1034 0.5626 H 0 0 0 0 0 0 -2.1634 1.4395 1.8672 H 0 0 0 0 0 0 -0.9493 5.1441 0.2481 H 0 0 0 0 0 0 -2.3369 4.3697 -0.4527 H 0 0 0 0 0 0 0.5567 3.3654 -0.6079 H 0 0 0 0 0 0 -0.3951 4.0184 -1.9273 H 0 0 0 0 0 0 -2.9775 3.0676 3.4204 H 0 0 0 0 0 0 -2.2699 3.7691 5.6798 H 0 0 0 0 0 0 -0.0639 4.8703 6.0187 H 0 0 0 0 0 0 1.4444 5.2472 4.0738 H 0 0 0 0 0 0 -0.9789 2.0744 -1.2891 N 0 3 0 0 0 0 -1.8906 2.2166 -1.7193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02213482 > 46.7326 > 6.13241e-05 > 1 > ZINC02213482-605 $$$$ ZINC02214303 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 8.5878 -0.9740 -7.3209 C 0 0 0 0 0 0 8.1270 -2.0786 -6.5794 C 0 0 0 0 0 0 6.7891 -2.1257 -6.1422 C 0 0 0 0 0 0 5.9071 -1.0662 -6.4437 C 0 0 0 0 0 0 6.3712 0.0371 -7.1919 C 0 0 0 0 0 0 7.7095 0.0827 -7.6282 C 0 0 0 0 0 0 4.4691 -1.1141 -5.9614 C 0 0 0 0 0 0 4.3350 -0.8262 -4.4510 C 0 0 0 0 0 0 2.8710 -0.9233 -3.9856 C 0 0 0 0 0 0 2.7362 -0.6296 -2.4814 C 0 0 0 0 0 0 4.7337 0.8267 -2.5497 C 0 0 0 0 0 0 4.9059 0.5508 -4.0528 C 0 0 0 0 0 0 3.0434 1.1302 -0.7449 C 0 0 0 0 0 0 1.7384 1.8591 -0.8617 C 0 0 0 0 0 0 1.2108 2.3278 -1.9966 N 0 0 0 0 0 0 -0.0065 2.9245 -1.7040 N 0 0 0 0 0 0 -0.2130 2.8327 -0.3824 C 0 0 0 0 0 0 0.8922 2.1555 0.1587 N 0 0 0 0 0 0 0.9364 1.9217 1.5305 C 0 0 0 0 0 0 -0.0577 2.3231 2.3481 N 0 0 0 0 0 0 -1.1314 2.9746 1.8568 C 0 0 0 0 0 0 -1.2559 3.2571 0.4780 C 0 0 0 0 0 0 -2.3701 3.9367 -0.0539 C 0 0 0 0 0 0 -3.3972 4.3501 0.8156 C 0 0 0 0 0 0 -3.2970 4.0803 2.1949 C 0 0 0 0 0 0 -2.1734 3.3988 2.7077 C 0 0 0 0 0 0 9.6130 -0.9414 -7.6621 H 0 0 0 0 0 0 8.8004 -2.8933 -6.3536 H 0 0 0 0 0 0 6.4454 -2.9828 -5.5813 H 0 0 0 0 0 0 5.7069 0.8521 -7.4408 H 0 0 0 0 0 0 8.0629 0.9251 -8.2059 H 0 0 0 0 0 0 4.0675 -2.1020 -6.1941 H 0 0 0 0 0 0 3.8726 -0.4066 -6.5398 H 0 0 0 0 0 0 4.9070 -1.5928 -3.9242 H 0 0 0 0 0 0 2.4789 -1.9196 -4.1997 H 0 0 0 0 0 0 2.2509 -0.2284 -4.5559 H 0 0 0 0 0 0 3.2384 -1.4083 -1.9039 H 0 0 0 0 0 0 1.6804 -0.6638 -2.2049 H 0 0 0 0 0 0 5.0984 1.8320 -2.3303 H 0 0 0 0 0 0 5.3472 0.1340 -1.9701 H 0 0 0 0 0 0 5.9674 0.6056 -4.3024 H 0 0 0 0 0 0 4.4211 1.3359 -4.6363 H 0 0 0 0 0 0 3.7963 1.8275 -0.3741 H 0 0 0 0 0 0 2.9699 0.2888 -0.0543 H 0 0 0 0 0 0 1.7835 1.4066 1.9590 H 0 0 0 0 0 0 -2.4379 4.1399 -1.1136 H 0 0 0 0 0 0 -4.2601 4.8736 0.4270 H 0 0 0 0 0 0 -4.0844 4.3975 2.8642 H 0 0 0 0 0 0 -2.1118 3.2003 3.7682 H 0 0 0 0 0 0 3.3107 0.7007 -2.1438 N 0 3 0 0 0 0 2.7768 1.3794 -2.6844 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 50 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 50 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02214303 > 33.0004 > 8.52804e-05 > 1 > ZINC02214303-606 $$$$ ZINC02214699 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.6586 7.0847 -5.1479 C 0 0 0 0 0 0 -2.6050 6.1700 -4.5181 C 0 0 0 0 0 0 -3.0443 5.7714 -3.2310 O 0 0 0 0 0 0 -2.2625 4.9597 -2.4902 C 0 0 0 0 0 0 -1.1705 4.5348 -2.8655 O 0 0 0 0 0 0 -2.8872 4.6548 -1.1800 C 0 0 0 0 0 0 -2.3733 3.9235 -0.1871 C 0 0 0 0 0 0 -3.3708 3.9676 0.9487 C 0 0 2 0 0 0 -3.7350 2.9587 1.1311 H 0 0 0 0 0 0 -4.5217 4.7806 0.4853 N 0 0 1 0 0 0 -4.1381 5.1280 -0.8444 N 0 0 0 0 0 0 -2.7156 4.5254 2.2440 C 0 0 0 0 0 0 -2.8628 5.7099 2.5546 O 0 0 0 0 0 0 -1.8856 3.6122 3.0954 C 0 0 0 0 0 0 -1.8084 2.2155 2.8766 C 0 0 0 0 0 0 -0.9891 1.4013 3.6832 C 0 0 0 0 0 0 -0.2364 1.9627 4.7424 C 0 0 0 0 0 0 -0.3324 3.3467 4.9776 C 0 0 0 0 0 0 -1.1452 4.1623 4.1671 C 0 0 0 0 0 0 0.5939 1.2426 5.5727 O 0 0 0 0 0 0 0.7777 -0.1385 5.2990 C 0 0 0 0 0 0 -1.0848 3.2144 -0.1699 C 0 0 0 0 0 0 -1.0373 1.8491 -0.5098 C 0 0 0 0 0 0 0.1803 1.1480 -0.4200 C 0 0 0 0 0 0 1.3557 1.7934 0.0142 C 0 0 0 0 0 0 1.2983 3.1702 0.3484 C 0 0 0 0 0 0 0.0833 3.8763 0.2561 C 0 0 0 0 0 0 2.4962 1.0244 0.0867 O 0 0 0 0 0 0 3.6862 1.6382 0.5593 C 0 0 0 0 0 0 -4.6147 6.5706 -5.2478 H 0 0 0 0 0 0 -3.8162 7.9768 -4.5414 H 0 0 0 0 0 0 -3.3467 7.4068 -6.1414 H 0 0 0 0 0 0 -1.6507 6.6930 -4.4386 H 0 0 0 0 0 0 -2.4462 5.2906 -5.1441 H 0 0 0 0 0 0 -5.3702 4.2175 0.4633 H 0 0 0 0 0 0 -4.4930 5.9633 -1.2956 H 0 0 0 0 0 0 -2.3524 1.7382 2.0775 H 0 0 0 0 0 0 -0.9518 0.3456 3.4634 H 0 0 0 0 0 0 0.2316 3.7887 5.7859 H 0 0 0 0 0 0 -1.1876 5.2236 4.3697 H 0 0 0 0 0 0 -0.1558 -0.6928 5.4041 H 0 0 0 0 0 0 1.1824 -0.2965 4.2983 H 0 0 0 0 0 0 1.4896 -0.5548 6.0117 H 0 0 0 0 0 0 -1.9302 1.3363 -0.8356 H 0 0 0 0 0 0 0.2162 0.1008 -0.6813 H 0 0 0 0 0 0 2.1707 3.7082 0.6849 H 0 0 0 0 0 0 0.0482 4.9220 0.5257 H 0 0 0 0 0 0 3.9998 2.4541 -0.0932 H 0 0 0 0 0 0 3.5641 2.0137 1.5763 H 0 0 0 0 0 0 4.4894 0.9016 0.5745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02214699 > 8_S_10_12_7_9 > 70.9622 > 6.972e-05 > 1 > 8_S_10_12_7_9 > 10_S_11_8_35 > 8_S_10_12_7_9 > 10_S_11_8_35 > ZINC02214699-607 $$$$ ZINC02215631 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.4039 2.6357 0.4351 C 0 0 0 0 0 0 2.5098 1.5134 -0.0971 C 0 0 0 0 0 0 1.1505 1.8869 0.0653 O 0 0 0 0 0 0 0.1848 1.0722 -0.3702 C 0 0 0 0 0 0 0.3468 -0.0378 -0.8791 O 0 0 0 0 0 0 -1.2119 1.6825 -0.1457 C 0 0 1 0 0 0 -1.2791 2.0760 0.8697 H 0 0 0 0 0 0 -1.3439 2.8014 -1.1403 C 0 0 0 0 0 0 -1.0917 2.6513 -2.5314 C 0 0 0 0 0 0 -1.2601 3.7230 -3.4281 C 0 0 0 0 0 0 -1.6886 4.9747 -2.9562 C 0 0 0 0 0 0 -1.9448 5.1493 -1.5862 C 0 0 0 0 0 0 -1.7742 4.0739 -0.6943 C 0 0 0 0 0 0 -3.5439 0.9872 -0.8281 C 0 0 0 0 0 0 -4.4355 -0.2389 -1.0836 C 0 0 0 0 0 0 -4.4998 -1.1176 0.0839 N 0 0 0 0 0 0 -3.2035 -1.5020 0.6383 C 0 0 0 0 0 0 -2.3230 -0.2697 0.8983 C 0 0 0 0 0 0 -5.6658 -1.6527 0.5254 C 0 0 0 0 0 0 -5.7265 -2.9965 0.9589 C 0 0 0 0 0 0 -6.9360 -3.5522 1.4196 C 0 0 0 0 0 0 -8.1147 -2.7699 1.4595 C 0 0 0 0 0 0 -8.0522 -1.4315 1.0298 C 0 0 0 0 0 0 -6.8449 -0.8760 0.5667 C 0 0 0 0 0 0 -9.3379 -3.2267 1.8948 O 0 0 0 0 0 0 -9.4408 -4.5793 2.3166 C 0 0 0 0 0 0 4.4574 2.3788 0.3210 H 0 0 0 0 0 0 3.2301 3.5674 -0.1042 H 0 0 0 0 0 0 3.2204 2.8203 1.4939 H 0 0 0 0 0 0 2.7090 0.5855 0.4412 H 0 0 0 0 0 0 2.7235 1.3336 -1.1520 H 0 0 0 0 0 0 -0.7560 1.7075 -2.9393 H 0 0 0 0 0 0 -1.0549 3.5901 -4.4818 H 0 0 0 0 0 0 -1.8135 5.8015 -3.6423 H 0 0 0 0 0 0 -2.2676 6.1145 -1.2199 H 0 0 0 0 0 0 -1.9752 4.2472 0.3541 H 0 0 0 0 0 0 -4.0221 1.6526 -0.1071 H 0 0 0 0 0 0 -3.4735 1.5386 -1.7656 H 0 0 0 0 0 0 -4.0412 -0.8177 -1.9209 H 0 0 0 0 0 0 -5.4267 0.0860 -1.4029 H 0 0 0 0 0 0 -2.7107 -2.1914 -0.0501 H 0 0 0 0 0 0 -3.3314 -2.0427 1.5783 H 0 0 0 0 0 0 -1.3445 -0.6058 1.2447 H 0 0 0 0 0 0 -2.7534 0.3198 1.7101 H 0 0 0 0 0 0 -4.8541 -3.6314 0.9277 H 0 0 0 0 0 0 -6.9351 -4.5846 1.7343 H 0 0 0 0 0 0 -8.9462 -0.8254 1.0601 H 0 0 0 0 0 0 -6.8460 0.1596 0.2644 H 0 0 0 0 0 0 -10.4675 -4.7841 2.6202 H 0 0 0 0 0 0 -9.1928 -5.2693 1.5090 H 0 0 0 0 0 0 -8.7979 -4.7798 3.1747 H 0 0 0 0 0 0 -2.2035 0.5804 -0.3181 N 0 3 0 0 0 0 -1.7847 -0.0108 -1.0255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 52 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02215631 > 6_R_52_4_8_7 > 24.3736 > 3.83443e-05 > 1 > 6_R_52_4_8_7 > 6_R_52_4_8_7 > ZINC02215631-608 $$$$ ZINC02215632 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.5218 3.7804 4.6208 C 0 0 0 0 0 0 0.7734 4.1551 3.8967 C 0 0 0 0 0 0 0.6545 3.8098 2.5253 O 0 0 0 0 0 0 1.6903 4.0040 1.7004 C 0 0 0 0 0 0 2.7628 4.5131 2.0202 O 0 0 0 0 0 0 1.3430 3.5260 0.2671 C 0 0 2 0 0 0 0.3927 3.9908 0.0010 H 0 0 0 0 0 0 1.1506 2.0362 0.2747 C 0 0 0 0 0 0 1.9505 1.1274 1.0205 C 0 0 0 0 0 0 1.7341 -0.2621 0.9646 C 0 0 0 0 0 0 0.7078 -0.7827 0.1597 C 0 0 0 0 0 0 -0.1010 0.0922 -0.5837 C 0 0 0 0 0 0 0.1213 1.4808 -0.5234 C 0 0 0 0 0 0 3.7221 3.4094 -0.6665 C 0 0 0 0 0 0 4.5013 3.7257 -1.9528 C 0 0 0 0 0 0 4.4586 5.1532 -2.2768 N 0 0 0 0 0 0 3.1284 5.7625 -2.2895 C 0 0 0 0 0 0 2.3444 5.4318 -1.0081 C 0 0 0 0 0 0 5.5695 5.8477 -2.6286 C 0 0 0 0 0 0 5.5236 6.8019 -3.6699 C 0 0 0 0 0 0 6.6748 7.5261 -4.0360 C 0 0 0 0 0 0 7.9005 7.3120 -3.3616 C 0 0 0 0 0 0 7.9437 6.3640 -2.3227 C 0 0 0 0 0 0 6.7947 5.6378 -1.9579 C 0 0 0 0 0 0 9.0731 7.9729 -3.6494 O 0 0 0 0 0 0 9.0683 8.9264 -4.7023 C 0 0 0 0 0 0 -0.7207 2.7110 4.5448 H 0 0 0 0 0 0 -0.4597 4.0314 5.6801 H 0 0 0 0 0 0 -1.3770 4.3124 4.2034 H 0 0 0 0 0 0 1.6175 3.6265 4.3426 H 0 0 0 0 0 0 0.9657 5.2245 3.9967 H 0 0 0 0 0 0 2.7496 1.4796 1.6588 H 0 0 0 0 0 0 2.3517 -0.9335 1.5459 H 0 0 0 0 0 0 0.5353 -1.8498 0.1203 H 0 0 0 0 0 0 -0.8993 -0.3066 -1.1950 H 0 0 0 0 0 0 -0.5318 2.1204 -1.1009 H 0 0 0 0 0 0 4.2637 3.8229 0.1843 H 0 0 0 0 0 0 3.7091 2.3282 -0.5387 H 0 0 0 0 0 0 4.0750 3.1746 -2.7931 H 0 0 0 0 0 0 5.5254 3.3604 -1.8632 H 0 0 0 0 0 0 2.5900 5.4160 -3.1735 H 0 0 0 0 0 0 3.2034 6.8481 -2.3808 H 0 0 0 0 0 0 1.3236 5.8053 -1.1027 H 0 0 0 0 0 0 2.7963 5.9599 -0.1664 H 0 0 0 0 0 0 4.6118 6.9818 -4.2189 H 0 0 0 0 0 0 6.5933 8.2396 -4.8417 H 0 0 0 0 0 0 8.8737 6.1972 -1.7986 H 0 0 0 0 0 0 6.8752 4.9359 -1.1424 H 0 0 0 0 0 0 8.3806 9.7472 -4.4943 H 0 0 0 0 0 0 10.0664 9.3523 -4.8062 H 0 0 0 0 0 0 8.8060 8.4667 -5.6561 H 0 0 0 0 0 0 2.3430 3.9679 -0.7537 N 0 3 0 0 0 0 1.9928 3.5686 -1.6098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 52 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02215632 > 6_S_52_4_8_7 > 30.5604 > 8.48156e-05 > 1 > 6_S_52_4_8_7 > 6_S_52_4_8_7 > ZINC02215632-609 $$$$ ZINC02216929 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 1.0637 -4.4396 6.6023 C 0 0 0 0 0 0 1.6854 -3.4707 5.7940 C 0 0 0 0 0 0 0.9256 -2.7283 4.8692 C 0 0 0 0 0 0 -0.4663 -2.9451 4.7394 C 0 0 0 0 0 0 -1.0790 -3.9241 5.5566 C 0 0 0 0 0 0 -0.3196 -4.6652 6.4826 C 0 0 0 0 0 0 -1.1976 -2.2318 3.8459 N 0 0 0 0 0 0 -2.3459 -2.8102 3.1477 C 0 0 0 0 0 0 -2.3753 -2.3999 1.6651 C 0 0 0 0 0 0 -1.0321 -0.4035 2.1733 C 0 0 0 0 0 0 -1.0073 -0.7924 3.6600 C 0 0 0 0 0 0 -2.4151 -0.4842 0.1017 C 0 0 0 0 0 0 -2.7050 1.0086 0.0211 C 0 0 0 0 0 0 -1.8072 1.8642 -0.5053 C 0 0 0 0 0 0 -2.0111 3.3287 -0.5190 C 0 0 0 0 0 0 -1.1790 4.0877 -1.0019 O 0 0 0 0 0 0 -3.1555 3.7801 0.0691 O 0 0 0 0 0 0 -4.1197 2.9463 0.5906 C 0 0 0 0 0 0 -3.9639 1.5331 0.5817 C 0 0 0 0 0 0 -5.0043 0.7031 1.0770 C 0 0 0 0 0 0 -6.1550 1.3121 1.6038 C 0 0 0 0 0 0 -6.2901 2.6925 1.6330 C 0 0 0 0 0 0 -5.2868 3.5332 1.1264 C 0 0 0 0 0 0 -7.6074 3.1122 2.2269 C 0 0 0 0 0 0 -8.3814 1.7814 2.3789 C 0 0 0 0 0 0 -7.3715 0.6276 2.1695 C 0 0 0 0 0 0 1.6467 -5.0085 7.3135 H 0 0 0 0 0 0 2.7489 -3.2997 5.8826 H 0 0 0 0 0 0 1.4388 -2.0064 4.2529 H 0 0 0 0 0 0 -2.1409 -4.1107 5.5027 H 0 0 0 0 0 0 -0.7992 -5.4060 7.1065 H 0 0 0 0 0 0 -3.2606 -2.4955 3.6535 H 0 0 0 0 0 0 -2.3201 -3.9004 3.2065 H 0 0 0 0 0 0 -3.3014 -2.7575 1.2120 H 0 0 0 0 0 0 -1.5559 -2.8888 1.1339 H 0 0 0 0 0 0 -0.1448 -0.7981 1.6743 H 0 0 0 0 0 0 -0.9803 0.6833 2.0938 H 0 0 0 0 0 0 -1.8043 -0.2733 4.1956 H 0 0 0 0 0 0 -0.0806 -0.4424 4.1168 H 0 0 0 0 0 0 -3.2312 -1.0173 -0.3894 H 0 0 0 0 0 0 -1.5113 -0.7301 -0.4599 H 0 0 0 0 0 0 -0.8743 1.5119 -0.9213 H 0 0 0 0 0 0 -4.9615 -0.3738 1.0461 H 0 0 0 0 0 0 -5.4098 4.6074 1.1351 H 0 0 0 0 0 0 -8.1300 3.8211 1.5830 H 0 0 0 0 0 0 -7.4364 3.5845 3.1952 H 0 0 0 0 0 0 -9.1295 1.7306 1.5862 H 0 0 0 0 0 0 -8.9203 1.7103 3.3245 H 0 0 0 0 0 0 -7.7585 -0.1333 1.4905 H 0 0 0 0 0 0 -7.1179 0.1534 3.1182 H 0 0 0 0 0 0 -2.2569 -0.9279 1.5124 N 0 3 0 0 0 0 -3.0291 -0.5371 2.0340 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 51 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 51 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02216929 > 58.9599 > 7.0709e-05 > 1 > ZINC02216929-610 $$$$ ZINC02217176 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -3.3708 4.9613 -4.3364 C 0 0 0 0 0 0 -4.0138 4.4475 -3.1945 C 0 0 0 0 0 0 -3.2527 3.9930 -2.1004 C 0 0 0 0 0 0 -1.8429 4.0508 -2.1466 C 0 0 0 0 0 0 -1.2013 4.5699 -3.2920 C 0 0 0 0 0 0 -1.9653 5.0236 -4.3843 C 0 0 0 0 0 0 -1.0224 3.5477 -0.9783 C 0 0 0 0 0 0 -0.6708 2.0590 -1.1509 C 0 0 0 0 0 0 0.0508 0.0362 0.0568 C 0 0 0 0 0 0 0.9873 -0.4968 1.1267 C 0 0 0 0 0 0 1.9793 0.3501 1.6781 C 0 0 0 0 0 0 2.8298 -0.1358 2.6899 C 0 0 0 0 0 0 2.7155 -1.4653 3.1385 C 0 0 0 0 0 0 1.7386 -2.3111 2.5778 C 0 0 0 0 0 0 0.8676 -1.8331 1.5716 C 0 0 0 0 0 0 -0.1039 -2.6452 1.0107 O 0 0 0 0 0 0 -0.3030 -3.9612 1.3758 C 0 0 0 0 0 0 -1.1791 -4.6460 0.8566 O 0 0 0 0 0 0 0.6117 -4.4613 2.4279 C 0 0 0 0 0 0 1.5492 -3.7010 2.9794 C 0 0 0 0 0 0 2.3492 -4.4364 4.0224 C 0 0 0 0 0 0 1.7193 -5.8547 4.0277 C 0 0 0 0 0 0 0.5783 -5.8609 2.9766 C 0 0 0 0 0 0 2.1118 1.6617 1.2817 O 0 0 0 0 0 0 1.6217 1.9963 0.0209 C 0 0 0 0 0 0 -3.9566 5.3139 -5.1741 H 0 0 0 0 0 0 -5.0938 4.4083 -3.1594 H 0 0 0 0 0 0 -3.7671 3.6085 -1.2312 H 0 0 0 0 0 0 -0.1238 4.6330 -3.3471 H 0 0 0 0 0 0 -1.4762 5.4258 -5.2607 H 0 0 0 0 0 0 -1.5874 3.7095 -0.0585 H 0 0 0 0 0 0 -0.1278 4.1664 -0.9017 H 0 0 0 0 0 0 -0.1179 1.9023 -2.0792 H 0 0 0 0 0 0 -1.6039 1.5008 -1.2518 H 0 0 0 0 0 0 -0.9710 -0.2868 0.2640 H 0 0 0 0 0 0 0.3442 -0.3977 -0.9008 H 0 0 0 0 0 0 3.5800 0.5109 3.1248 H 0 0 0 0 0 0 3.3781 -1.8297 3.9113 H 0 0 0 0 0 0 3.4045 -4.4663 3.7476 H 0 0 0 0 0 0 2.2538 -3.9505 4.9944 H 0 0 0 0 0 0 1.3308 -6.1004 5.0173 H 0 0 0 0 0 0 2.4684 -6.6101 3.7852 H 0 0 0 0 0 0 -0.3927 -6.0711 3.4271 H 0 0 0 0 0 0 0.7574 -6.5865 2.1819 H 0 0 0 0 0 0 2.2119 1.5140 -0.7622 H 0 0 0 0 0 0 1.7013 3.0780 -0.0922 H 0 0 0 0 0 0 0.1023 1.5137 -0.0083 N 0 3 1 0 0 0 -0.3442 1.8412 0.8374 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 47 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02217176 > 47_S_25_9_8_48 > 45.1122 > 6.07569e-05 > 1 > 47_S_25_9_8_48 > 47_S_25_9_8_48 > ZINC02217176-611 $$$$ ZINC02218443 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 10.5174 -4.7321 -4.0936 C 0 0 0 0 0 0 8.6802 -3.2945 -4.9018 C 0 0 0 0 0 0 7.1852 -2.9650 -4.7318 C 0 0 0 0 0 0 6.8147 -2.5338 -3.3082 C 0 0 0 0 0 0 7.6940 -2.8677 -2.2437 C 0 0 0 0 0 0 7.3283 -2.5006 -0.9289 C 0 0 0 0 0 0 5.2858 -1.5113 -1.6710 C 0 0 0 0 0 0 5.5931 -1.8550 -3.0186 C 0 0 0 0 0 0 4.6609 -1.5273 -4.0927 C 0 0 0 0 0 0 3.9251 -1.2687 -4.9395 N 0 0 0 0 0 0 4.1570 -0.8607 -1.2984 N 0 0 0 0 0 0 3.7500 -0.4603 0.0374 C 0 0 0 0 0 0 2.4157 0.2455 0.0027 C 0 0 0 0 0 0 1.2201 -0.4967 0.1093 C 0 0 0 0 0 0 -0.0242 0.1597 0.0466 C 0 0 0 0 0 0 -0.0770 1.5560 -0.1247 C 0 0 0 0 0 0 1.1143 2.2983 -0.2316 C 0 0 0 0 0 0 2.3603 1.6451 -0.1694 C 0 0 0 0 0 0 8.0967 -2.7544 0.1384 N 0 0 0 0 0 0 9.1873 -1.8737 0.5535 C 0 0 0 0 0 0 9.6364 -2.3634 1.9282 C 0 0 0 0 0 0 8.3621 -2.9520 2.5156 C 0 0 0 0 0 0 7.6495 -3.5325 1.2948 C 0 0 0 0 0 0 9.0221 -3.6000 -2.4882 C 0 0 0 0 0 0 10.8192 -5.4426 -3.3216 H 0 0 0 0 0 0 10.5673 -5.2548 -5.0509 H 0 0 0 0 0 0 11.2547 -3.9269 -4.1142 H 0 0 0 0 0 0 9.2722 -2.3768 -4.8721 H 0 0 0 0 0 0 8.8432 -3.7352 -5.8879 H 0 0 0 0 0 0 6.5782 -3.8327 -4.9982 H 0 0 0 0 0 0 6.9285 -2.1819 -5.4484 H 0 0 0 0 0 0 3.4759 -0.5893 -2.0026 H 0 0 0 0 0 0 4.4983 0.2038 0.4734 H 0 0 0 0 0 0 3.6779 -1.3358 0.6850 H 0 0 0 0 0 0 1.2391 -1.5686 0.2477 H 0 0 0 0 0 0 -0.9434 -0.4035 0.1359 H 0 0 0 0 0 0 -1.0334 2.0596 -0.1669 H 0 0 0 0 0 0 1.0665 3.3718 -0.3553 H 0 0 0 0 0 0 3.2635 2.2340 -0.2472 H 0 0 0 0 0 0 10.0176 -1.8750 -0.1531 H 0 0 0 0 0 0 8.8167 -0.8492 0.6262 H 0 0 0 0 0 0 10.0646 -1.5714 2.5451 H 0 0 0 0 0 0 10.3898 -3.1458 1.8226 H 0 0 0 0 0 0 7.7600 -2.1580 2.9602 H 0 0 0 0 0 0 8.5533 -3.6957 3.2912 H 0 0 0 0 0 0 6.5663 -3.5160 1.4257 H 0 0 0 0 0 0 7.9435 -4.5740 1.1538 H 0 0 0 0 0 0 9.8278 -2.8788 -2.3377 H 0 0 0 0 0 0 9.1540 -4.3762 -1.7310 H 0 0 0 0 0 0 9.1487 -4.2155 -3.8375 N 0 3 2 0 0 0 8.5518 -5.0336 -3.8564 H 0 0 0 0 0 0 6.1715 -1.8566 -0.7061 N 0 3 0 0 0 0 5.9786 -1.6125 0.2677 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 19 1 0 0 0 6 52 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 52 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC02218443 > 50_R_24_2_1_51 > 115.1 > 6.26433e-05 > 1 > 50_R_24_2_1_51 > 50_R_24_2_1_51 > ZINC02218443-612 $$$$ ZINC02220495 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.8298 2.6513 -2.9544 C 0 0 0 0 0 0 2.0130 2.9028 -1.4881 C 0 0 0 0 0 0 1.2946 2.5049 -0.3738 C 0 0 0 0 0 0 2.0105 3.0105 0.7747 C 0 0 0 0 0 0 1.8289 2.9410 2.1772 C 0 0 0 0 0 0 2.7103 3.5677 3.0804 C 0 0 0 0 0 0 3.8179 4.2921 2.5764 C 0 0 0 0 0 0 4.0303 4.3787 1.1885 C 0 0 0 0 0 0 3.1370 3.7444 0.3116 C 0 0 0 0 0 0 3.0958 3.6555 -1.0613 N 0 0 0 0 0 0 3.7848 4.0625 -1.6803 H 0 0 0 0 0 0 2.4193 3.4263 4.4178 O 0 0 0 0 0 0 3.3016 4.0143 5.3638 C 0 0 0 0 0 0 0.0817 1.6947 -0.3353 C 0 0 0 0 0 0 -0.3214 1.0706 0.6483 O 0 0 0 0 0 0 -0.8084 1.6706 -1.5807 C 0 0 0 0 0 0 -2.6422 0.0632 -2.0683 C 0 0 0 0 0 0 -3.9030 -0.5938 -1.4826 C 0 0 0 0 0 0 -4.9924 0.4497 -1.1579 C 0 0 0 0 0 0 -4.3998 1.5356 -0.2415 C 0 0 0 0 0 0 -3.1329 2.1601 -0.8519 C 0 0 0 0 0 0 -6.2595 -0.1810 -0.5425 C 0 0 0 0 0 0 -6.8912 -1.2284 -1.4408 C 0 0 0 0 0 0 -7.6163 -0.8331 -2.5850 C 0 0 0 0 0 0 -8.1946 -1.8034 -3.4261 C 0 0 0 0 0 0 -8.0520 -3.1717 -3.1260 C 0 0 0 0 0 0 -7.3336 -3.5698 -1.9825 C 0 0 0 0 0 0 -6.7549 -2.6008 -1.1402 C 0 0 0 0 0 0 0.9566 3.1744 -3.3443 H 0 0 0 0 0 0 2.6912 3.0030 -3.5248 H 0 0 0 0 0 0 1.7296 1.5864 -3.1655 H 0 0 0 0 0 0 0.9947 2.3893 2.5827 H 0 0 0 0 0 0 4.5174 4.7869 3.2342 H 0 0 0 0 0 0 4.8785 4.9291 0.8099 H 0 0 0 0 0 0 3.3414 5.0986 5.2518 H 0 0 0 0 0 0 2.9438 3.8008 6.3710 H 0 0 0 0 0 0 4.3089 3.6042 5.2788 H 0 0 0 0 0 0 -0.9128 2.6694 -2.0056 H 0 0 0 0 0 0 -0.3388 1.0267 -2.3241 H 0 0 0 0 0 0 -2.8660 0.4940 -3.0463 H 0 0 0 0 0 0 -1.8812 -0.7034 -2.2269 H 0 0 0 0 0 0 -3.6491 -1.1576 -0.5831 H 0 0 0 0 0 0 -4.2833 -1.3265 -2.1972 H 0 0 0 0 0 0 -5.2910 0.9262 -2.0940 H 0 0 0 0 0 0 -4.1698 1.1120 0.7382 H 0 0 0 0 0 0 -5.1420 2.3164 -0.0638 H 0 0 0 0 0 0 -2.7178 2.8872 -0.1510 H 0 0 0 0 0 0 -3.3889 2.7089 -1.7604 H 0 0 0 0 0 0 -6.0316 -0.6291 0.4261 H 0 0 0 0 0 0 -7.0067 0.5899 -0.3454 H 0 0 0 0 0 0 -7.7398 0.2138 -2.8215 H 0 0 0 0 0 0 -8.7551 -1.4999 -4.2990 H 0 0 0 0 0 0 -8.5017 -3.9159 -3.7682 H 0 0 0 0 0 0 -7.2336 -4.6204 -1.7488 H 0 0 0 0 0 0 -6.2119 -2.9209 -0.2626 H 0 0 0 0 0 0 -2.1207 1.1165 -1.1617 N 0 3 0 0 0 0 -1.8825 0.6733 -0.2749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02220495 > 35.5016 > 5.71435e-05 > 1 > ZINC02220495-613 $$$$ ZINC02225594 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -8.1155 2.5479 4.4040 C 0 0 0 0 0 0 -7.3245 2.4113 3.0983 C 0 0 0 0 0 0 -7.0835 0.9425 2.7108 C 0 0 0 0 0 0 -6.2972 0.7992 1.4137 C 0 0 0 0 0 0 -6.9139 0.4723 0.2611 C 0 0 0 0 0 0 -6.1880 0.3357 -1.0198 C 0 0 0 0 0 0 -6.7467 0.0409 -2.0709 O 0 0 0 0 0 0 -4.8407 0.5638 -0.9751 O 0 0 0 0 0 0 -4.1639 0.8873 0.1803 C 0 0 0 0 0 0 -4.8381 1.0189 1.4158 C 0 0 0 0 0 0 -4.0981 1.3413 2.5755 C 0 0 0 0 0 0 -2.7057 1.5336 2.5032 C 0 0 0 0 0 0 -2.0314 1.3948 1.2771 C 0 0 0 0 0 0 -2.7655 1.0824 0.1097 C 0 0 0 0 0 0 -2.0464 0.9562 -1.2214 C 0 0 0 0 0 0 0.0397 1.0418 0.1893 C 0 0 0 0 0 0 -0.6726 1.6101 1.2448 O 0 0 0 0 0 0 0.1052 1.2567 -2.3781 C 0 0 0 0 0 0 1.3535 2.1158 -2.4187 C 0 0 0 0 0 0 1.2618 3.4793 -2.7766 C 0 0 0 0 0 0 2.4180 4.2825 -2.7966 C 0 0 0 0 0 0 3.6682 3.7280 -2.4645 C 0 0 0 0 0 0 3.7656 2.3674 -2.1179 C 0 0 0 0 0 0 2.6121 1.5605 -2.0970 C 0 0 0 0 0 0 -9.0938 2.0720 4.3269 H 0 0 0 0 0 0 -7.5858 2.0895 5.2397 H 0 0 0 0 0 0 -8.2794 3.5971 4.6528 H 0 0 0 0 0 0 -6.3781 2.9422 3.2006 H 0 0 0 0 0 0 -7.8686 2.9148 2.2976 H 0 0 0 0 0 0 -8.0574 0.4667 2.5830 H 0 0 0 0 0 0 -6.5935 0.3863 3.5109 H 0 0 0 0 0 0 -7.9812 0.3063 0.2362 H 0 0 0 0 0 0 -4.5841 1.4467 3.5345 H 0 0 0 0 0 0 -2.1547 1.7846 3.3995 H 0 0 0 0 0 0 -2.6130 1.4697 -2.0002 H 0 0 0 0 0 0 -2.0075 -0.1017 -1.4869 H 0 0 0 0 0 0 0.0539 -0.0470 0.2738 H 0 0 0 0 0 0 1.0630 1.4177 0.2400 H 0 0 0 0 0 0 0.3679 0.1991 -2.4425 H 0 0 0 0 0 0 -0.4923 1.4848 -3.2630 H 0 0 0 0 0 0 0.3166 3.9279 -3.0495 H 0 0 0 0 0 0 2.3531 5.3262 -3.0742 H 0 0 0 0 0 0 4.5563 4.3453 -2.4853 H 0 0 0 0 0 0 4.7313 1.9449 -1.8749 H 0 0 0 0 0 0 2.7143 0.5159 -1.8367 H 0 0 0 0 0 0 -0.6814 1.5190 -1.1501 N 0 3 1 0 0 0 -0.7835 2.5228 -1.0946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 46 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02225594 > 46_S_16_15_18_47 > 17.8927 > 8.4029e-05 > 1 > 46_S_16_15_18_47 > 46_S_16_15_18_47 > ZINC02225594-614 $$$$ ZINC02227184 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -4.2224 7.2301 -1.2248 C 0 0 0 0 0 0 -3.0536 7.4769 -1.9687 C 0 0 0 0 0 0 -1.8530 6.8219 -1.6313 C 0 0 0 0 0 0 -1.8061 5.9123 -0.5517 C 0 0 0 0 0 0 -2.9854 5.6759 0.1893 C 0 0 0 0 0 0 -4.1880 6.3289 -0.1445 C 0 0 0 0 0 0 -0.5485 5.2312 -0.1998 C 0 0 0 0 0 0 -0.3435 3.8323 -0.3757 C 0 0 0 0 0 0 -1.3259 2.9809 -0.9339 C 0 0 0 0 0 0 -1.0711 1.6016 -1.0845 C 0 0 0 0 0 0 0.1645 1.0533 -0.6840 C 0 0 0 0 0 0 1.1586 1.8833 -0.1312 C 0 0 0 0 0 0 0.8953 3.2591 0.0145 C 0 0 0 0 0 0 1.8841 4.1133 0.5629 C 0 0 0 0 0 0 3.1275 3.9830 1.0402 N 0 0 0 0 0 0 3.5651 5.2430 1.4304 N 0 0 0 0 0 0 2.5841 6.1232 1.2001 C 0 0 0 0 0 0 1.5297 5.4583 0.6617 N 0 0 0 0 0 0 0.3920 6.0632 0.3186 N 0 0 0 0 0 0 2.6382 7.5922 1.4929 C 0 0 0 0 0 0 3.1899 7.5178 3.9172 C 0 0 0 0 0 0 4.3501 7.4292 4.9234 C 0 0 0 0 0 0 5.2768 8.6479 4.8084 C 0 0 0 0 0 0 5.7630 8.8111 3.3612 C 0 0 0 0 0 0 4.5804 8.8713 2.3779 C 0 0 0 0 0 0 -5.1458 7.7292 -1.4845 H 0 0 0 0 0 0 -3.0809 8.1658 -2.8012 H 0 0 0 0 0 0 -0.9627 7.0141 -2.2126 H 0 0 0 0 0 0 -2.9711 4.9839 1.0194 H 0 0 0 0 0 0 -5.0861 6.1370 0.4259 H 0 0 0 0 0 0 -2.2807 3.3709 -1.2573 H 0 0 0 0 0 0 -1.8281 0.9590 -1.5128 H 0 0 0 0 0 0 0.3499 -0.0052 -0.8050 H 0 0 0 0 0 0 2.1098 1.4685 0.1735 H 0 0 0 0 0 0 2.9041 8.1152 0.5733 H 0 0 0 0 0 0 1.6749 7.9661 1.8438 H 0 0 0 0 0 0 2.5373 8.3545 4.1743 H 0 0 0 0 0 0 2.5836 6.6125 3.9901 H 0 0 0 0 0 0 4.9208 6.5136 4.7554 H 0 0 0 0 0 0 3.9583 7.3566 5.9398 H 0 0 0 0 0 0 6.1292 8.5369 5.4815 H 0 0 0 0 0 0 4.7507 9.5488 5.1297 H 0 0 0 0 0 0 6.4241 7.9822 3.1005 H 0 0 0 0 0 0 6.3676 9.7160 3.2743 H 0 0 0 0 0 0 4.9678 8.9226 1.3585 H 0 0 0 0 0 0 4.0018 9.7825 2.5427 H 0 0 0 0 0 0 3.6998 7.6837 2.5285 N 0 3 0 0 0 0 4.2631 6.8576 2.3367 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 19 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02227184 > 51.946 > 0.000106927 > 1 > ZINC02227184-615 $$$$ ZINC02229867 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.2444 2.4553 0.3144 C 0 0 0 0 0 0 -0.0143 1.5720 0.1788 C 0 0 0 0 0 0 1.2256 2.0956 0.2031 C 0 0 0 0 0 0 2.4376 1.2918 0.0890 C 0 0 0 0 0 0 3.5517 1.8201 0.0792 O 0 0 0 0 0 0 2.2708 -0.0610 0.0031 N 0 0 0 0 0 0 0.9710 -0.6815 -0.1032 C 0 0 0 0 0 0 -0.1926 0.1215 0.0049 C 0 0 0 0 0 0 -1.4736 -0.4720 -0.0763 C 0 0 0 0 0 0 -1.6081 -1.8564 -0.2796 C 0 0 0 0 0 0 -0.4614 -2.6556 -0.4141 C 0 0 0 0 0 0 0.8166 -2.0740 -0.3303 C 0 0 0 0 0 0 3.4921 -0.8926 0.0283 C 0 0 0 0 0 0 4.1319 -1.0197 -1.3658 C 0 0 1 0 0 0 4.2891 -0.0449 -1.8302 H 0 0 0 0 0 0 5.4238 -1.7532 -1.3253 C 0 0 0 0 0 0 5.3272 -2.8776 -2.0229 C 0 0 0 0 0 0 4.0726 -3.0292 -2.5842 N 0 0 0 0 0 0 3.3298 -1.8409 -2.2102 O 0 0 0 0 0 0 6.4202 -3.8227 -2.3170 C 0 0 0 0 0 0 7.7684 -3.4158 -2.2427 C 0 0 0 0 0 0 8.8033 -4.3314 -2.5153 C 0 0 0 0 0 0 8.5176 -5.6742 -2.8597 C 0 0 0 0 0 0 7.1610 -6.0732 -2.9213 C 0 0 0 0 0 0 6.1235 -5.1597 -2.6521 C 0 0 0 0 0 0 9.5177 -6.5561 -3.1220 N 0 0 0 0 0 0 9.3089 -8.0016 -3.1656 C 0 0 0 0 0 0 10.8943 -6.1401 -3.3806 C 0 0 0 0 0 0 -1.8353 2.1576 1.1812 H 0 0 0 0 0 0 -0.9718 3.5033 0.4427 H 0 0 0 0 0 0 -1.8684 2.3821 -0.5769 H 0 0 0 0 0 0 1.3495 3.1610 0.3218 H 0 0 0 0 0 0 -2.3693 0.1241 0.0074 H 0 0 0 0 0 0 -2.5902 -2.3019 -0.3454 H 0 0 0 0 0 0 -0.5590 -3.7173 -0.5891 H 0 0 0 0 0 0 1.6628 -2.7287 -0.4687 H 0 0 0 0 0 0 4.2216 -0.4529 0.7114 H 0 0 0 0 0 0 3.3143 -1.8719 0.4673 H 0 0 0 0 0 0 6.2987 -1.3729 -0.8193 H 0 0 0 0 0 0 4.0508 -3.1166 -3.5919 H 0 0 0 0 0 0 8.0246 -2.3994 -1.9853 H 0 0 0 0 0 0 9.8214 -3.9820 -2.4434 H 0 0 0 0 0 0 6.8912 -7.0845 -3.1827 H 0 0 0 0 0 0 5.0990 -5.4984 -2.6970 H 0 0 0 0 0 0 8.8294 -8.2896 -4.1020 H 0 0 0 0 0 0 10.2459 -8.5538 -3.0837 H 0 0 0 0 0 0 8.6754 -8.3269 -2.3392 H 0 0 0 0 0 0 11.3942 -5.8753 -2.4481 H 0 0 0 0 0 0 11.4762 -6.9266 -3.8628 H 0 0 0 0 0 0 10.9198 -5.2743 -4.0437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02229867 > 14_R_19_13_16_15 > 29.6245 > 7.3372e-05 > 1 > 14_R_19_13_16_15 > 14_R_19_13_16_15 > ZINC02229867-616 $$$$ ZINC02231691 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.5186 -1.4729 -0.7063 C 0 0 0 0 0 0 1.0604 -0.8201 0.5711 C 0 0 0 0 0 0 -0.0495 -0.2604 1.4675 C 0 0 0 0 0 0 0.5537 0.3187 2.6155 O 0 0 0 0 0 0 -0.2619 0.8716 3.5774 C 0 0 0 0 0 0 -1.6733 0.9361 3.4907 C 0 0 0 0 0 0 -2.4269 1.5231 4.5253 C 0 0 0 0 0 0 -1.7901 2.0604 5.6704 C 0 0 0 0 0 0 -0.3787 1.9918 5.7524 C 0 0 0 0 0 0 0.3700 1.4040 4.7162 C 0 0 0 0 0 0 -2.5581 2.6660 6.7170 N 0 0 0 0 0 0 -2.3494 2.4870 8.0337 C 0 0 0 0 0 0 -1.4912 1.7930 8.5655 O 0 0 0 0 0 0 -3.3214 3.3153 8.8670 C 0 0 0 0 0 0 -4.2181 3.9660 7.8058 C 0 0 2 0 0 0 -5.2358 3.5727 7.8429 H 0 0 0 0 0 0 -3.5752 3.5152 6.5115 C 0 0 0 0 0 0 -3.9097 4.0616 5.4631 O 0 0 0 0 0 0 -5.0298 6.0978 8.8218 C 0 0 0 0 0 0 -5.0399 7.6293 8.6692 C 0 0 0 0 0 0 -5.9267 8.2933 9.7043 C 0 0 0 0 0 0 -5.3692 9.0613 10.7497 C 0 0 0 0 0 0 -6.2114 9.6742 11.6985 C 0 0 0 0 0 0 -7.6090 9.5236 11.6060 C 0 0 0 0 0 0 -8.1675 8.7590 10.5633 C 0 0 0 0 0 0 -7.3275 8.1466 9.6155 C 0 0 0 0 0 0 -7.8559 7.3983 8.6180 F 0 0 0 0 0 0 -0.1453 -2.3060 -0.4736 H 0 0 0 0 0 0 -0.0392 -0.7568 -1.3105 H 0 0 0 0 0 0 1.3328 -1.8601 -1.3196 H 0 0 0 0 0 0 1.6438 -1.5511 1.1323 H 0 0 0 0 0 0 1.7492 -0.0178 0.3044 H 0 0 0 0 0 0 -0.6218 0.4914 0.9214 H 0 0 0 0 0 0 -0.7280 -1.0632 1.7608 H 0 0 0 0 0 0 -2.2021 0.5403 2.6371 H 0 0 0 0 0 0 -3.5018 1.5499 4.4189 H 0 0 0 0 0 0 0.1549 2.3811 6.6077 H 0 0 0 0 0 0 1.4467 1.3545 4.7934 H 0 0 0 0 0 0 -2.7660 4.0307 9.4744 H 0 0 0 0 0 0 -3.8831 2.6570 9.5317 H 0 0 0 0 0 0 -6.0474 5.7073 8.7663 H 0 0 0 0 0 0 -4.6444 5.8297 9.8073 H 0 0 0 0 0 0 -4.0299 8.0345 8.7496 H 0 0 0 0 0 0 -5.4113 7.9159 7.6833 H 0 0 0 0 0 0 -4.3003 9.1972 10.8343 H 0 0 0 0 0 0 -5.7879 10.2673 12.4980 H 0 0 0 0 0 0 -8.2538 9.9979 12.3329 H 0 0 0 0 0 0 -9.2395 8.6439 10.4899 H 0 0 0 0 0 0 -4.2154 5.4484 7.7731 N 0 3 0 0 0 0 -4.5985 5.6846 6.8613 H 0 0 0 0 0 0 -3.2665 5.7954 7.7853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 49 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC02231691 > 15_R_49_17_14_16 > 20.0261 > 8.78684e-05 > 1 > 15_R_49_17_14_16 > 15_R_49_17_14_16 > ZINC02231691-617 $$$$ ZINC02231693 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.1488 5.6405 10.3623 C 0 0 0 0 0 0 1.0824 5.8476 9.2800 C 0 0 0 0 0 0 1.1652 4.8055 8.1595 C 0 0 0 0 0 0 0.1418 5.0837 7.2145 O 0 0 0 0 0 0 0.0340 4.2724 6.1071 C 0 0 0 0 0 0 -0.9778 4.5913 5.1828 C 0 0 0 0 0 0 -1.1656 3.8223 4.0194 C 0 0 0 0 0 0 -0.3383 2.7044 3.7554 C 0 0 0 0 0 0 0.6797 2.3830 4.6852 C 0 0 0 0 0 0 0.8654 3.1568 5.8467 C 0 0 0 0 0 0 -0.5223 1.9138 2.5757 N 0 0 0 0 0 0 0.4700 1.5109 1.7621 C 0 0 0 0 0 0 1.6640 1.7666 1.8629 O 0 0 0 0 0 0 -0.0680 0.6949 0.5917 C 0 0 0 0 0 0 -1.5684 0.6024 0.8982 C 0 0 1 0 0 0 -1.8630 -0.4155 1.1603 H 0 0 0 0 0 0 -1.7078 1.4724 2.1293 C 0 0 0 0 0 0 -2.8347 1.8021 2.4920 O 0 0 0 0 0 0 -2.7160 0.3198 -1.2998 C 0 0 0 0 0 0 -3.6996 0.9701 -2.2886 C 0 0 0 0 0 0 -3.8787 0.1310 -3.5383 C 0 0 0 0 0 0 -5.0928 -0.5440 -3.7903 C 0 0 0 0 0 0 -5.2389 -1.3144 -4.9609 C 0 0 0 0 0 0 -4.1767 -1.4118 -5.8811 C 0 0 0 0 0 0 -2.9650 -0.7385 -5.6322 C 0 0 0 0 0 0 -2.8181 0.0310 -4.4637 C 0 0 0 0 0 0 -1.6515 0.6707 -4.2092 F 0 0 0 0 0 0 2.0471 4.6636 10.8359 H 0 0 0 0 0 0 3.1540 5.7089 9.9451 H 0 0 0 0 0 0 2.0622 6.3973 11.1426 H 0 0 0 0 0 0 1.1878 6.8459 8.8537 H 0 0 0 0 0 0 0.0920 5.8113 9.7353 H 0 0 0 0 0 0 1.0344 3.8049 8.5748 H 0 0 0 0 0 0 2.1450 4.8538 7.6813 H 0 0 0 0 0 0 -1.6161 5.4418 5.3746 H 0 0 0 0 0 0 -1.9546 4.1125 3.3419 H 0 0 0 0 0 0 1.3386 1.5419 4.5215 H 0 0 0 0 0 0 1.6570 2.8745 6.5240 H 0 0 0 0 0 0 0.4107 -0.2855 0.5798 H 0 0 0 0 0 0 0.1597 1.2039 -0.3457 H 0 0 0 0 0 0 -1.7605 0.1243 -1.7892 H 0 0 0 0 0 0 -3.1072 -0.6474 -0.9782 H 0 0 0 0 0 0 -4.6724 1.1293 -1.8200 H 0 0 0 0 0 0 -3.3413 1.9531 -2.6003 H 0 0 0 0 0 0 -5.9231 -0.4757 -3.1016 H 0 0 0 0 0 0 -6.1694 -1.8292 -5.1595 H 0 0 0 0 0 0 -4.2924 -2.0007 -6.7806 H 0 0 0 0 0 0 -2.1498 -0.8110 -6.3380 H 0 0 0 0 0 0 -2.4767 1.1790 -0.1215 N 0 3 0 0 0 0 -2.1385 2.0867 -0.4105 H 0 0 0 0 0 0 -3.3528 1.3346 0.3699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 49 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC02231693 > 15_S_49_17_14_16 > 19.9224 > 8.26405e-05 > 1 > 15_S_49_17_14_16 > 15_S_49_17_14_16 > ZINC02231693-618 $$$$ ZINC02231796 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.3594 2.7847 -2.5664 C 0 0 0 0 0 0 0.6661 3.3180 -1.2992 C 0 0 0 0 0 0 -1.6532 3.5846 -2.2323 C 0 0 0 0 0 0 -1.6538 5.1216 -2.1963 C 0 0 0 0 0 0 -1.0536 1.5071 -1.0229 C 0 0 0 0 0 0 -0.5301 0.9652 0.3167 C 0 0 0 0 0 0 -0.9595 1.8878 1.3070 O 0 0 0 0 0 0 -0.5893 1.6662 2.6152 C 0 0 0 0 0 0 0.1333 0.5215 3.0637 C 0 0 0 0 0 0 0.4789 0.3656 4.4257 C 0 0 0 0 0 0 0.0954 1.3657 5.3350 C 0 0 0 0 0 0 -0.6132 2.4868 4.8965 C 0 0 0 0 0 0 -0.9670 2.6571 3.5486 C 0 0 0 0 0 0 -0.8897 3.3770 6.0431 C 0 0 0 0 0 0 -1.4837 4.4534 6.0202 O 0 0 0 0 0 0 -0.2868 2.6874 7.1999 C 0 0 0 0 0 0 0.2995 1.4890 6.7755 C 0 0 0 0 0 0 0.9446 0.6419 7.6948 C 0 0 0 0 0 0 0.9854 1.0317 9.0528 C 0 0 0 0 0 0 0.3903 2.2466 9.4740 C 0 0 0 0 0 0 -0.2547 3.0898 8.5452 C 0 0 0 0 0 0 0.4333 2.6173 10.7837 O 0 0 0 0 0 0 0.9149 3.1804 -3.4798 H 0 0 0 0 0 0 2.4084 3.0847 -2.5751 H 0 0 0 0 0 0 1.3450 1.6966 -2.6250 H 0 0 0 0 0 0 0.7847 4.4009 -1.2546 H 0 0 0 0 0 0 1.1991 2.9553 -0.4200 H 0 0 0 0 0 0 -1.3796 3.2290 -3.2267 H 0 0 0 0 0 0 -2.6826 3.2578 -2.0734 H 0 0 0 0 0 0 -1.8966 5.5062 -1.2048 H 0 0 0 0 0 0 -0.6985 5.5467 -2.5050 H 0 0 0 0 0 0 -2.4036 5.5153 -2.8847 H 0 0 0 0 0 0 -0.6617 0.9254 -1.8577 H 0 0 0 0 0 0 -2.1331 1.3465 -1.0292 H 0 0 0 0 0 0 -0.9410 -0.0284 0.5043 H 0 0 0 0 0 0 0.5577 0.8814 0.3066 H 0 0 0 0 0 0 0.4359 -0.2650 2.3894 H 0 0 0 0 0 0 1.0240 -0.5042 4.7643 H 0 0 0 0 0 0 -1.5207 3.5353 3.2481 H 0 0 0 0 0 0 1.3982 -0.2846 7.3749 H 0 0 0 0 0 0 1.4778 0.3890 9.7680 H 0 0 0 0 0 0 -0.7121 4.0185 8.8568 H 0 0 0 0 0 0 0.8711 2.0030 11.3529 H 0 0 0 0 0 0 -0.7819 2.9646 -1.1932 N 0 3 0 0 0 0 -1.0885 3.3646 -0.3124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 44 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02231796 > 57.1776 > 9.34072e-05 > 1 > ZINC02231796-619 $$$$ ZINC02233639 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.4944 -0.9810 -0.2222 C 0 0 0 0 0 0 -5.1007 -0.3796 -0.1772 C 0 0 0 0 0 0 -3.9927 -1.1757 -0.5303 C 0 0 0 0 0 0 -2.6901 -0.6454 -0.4971 C 0 0 0 0 0 0 -2.4761 0.6956 -0.0999 C 0 0 0 0 0 0 -3.5895 1.4928 0.2416 C 0 0 0 0 0 0 -4.8975 0.9653 0.2097 C 0 0 0 0 0 0 -6.0708 1.8511 0.5919 C 0 0 0 0 0 0 -1.1963 1.3162 -0.0577 N 0 0 0 0 0 0 0.0203 0.7448 -0.0167 C 0 0 0 0 0 0 0.2292 -0.4644 0.0088 O 0 0 0 0 0 0 1.2216 1.6960 0.0176 C 0 0 0 0 0 0 2.5635 0.9263 0.1046 C 0 0 0 0 0 0 4.0888 2.5977 -0.9311 C 0 0 0 0 0 0 5.2477 3.5669 -0.6481 C 0 0 0 0 0 0 6.4018 2.8973 -0.0449 N 0 0 0 0 0 0 6.1091 1.9962 1.0713 C 0 0 0 0 0 0 4.9370 1.0488 0.7641 C 0 0 0 0 0 0 7.6736 3.3107 -0.2970 C 0 0 0 0 0 0 8.7140 2.3561 -0.3842 C 0 0 0 0 0 0 10.0392 2.7544 -0.6472 C 0 0 0 0 0 0 10.3444 4.1159 -0.8256 C 0 0 0 0 0 0 9.3210 5.0775 -0.7404 C 0 0 0 0 0 0 7.9952 4.6835 -0.4781 C 0 0 0 0 0 0 7.0385 5.6397 -0.3815 F 0 0 0 0 0 0 -7.1243 -0.4361 -0.9256 H 0 0 0 0 0 0 -6.4691 -2.0245 -0.5375 H 0 0 0 0 0 0 -6.9601 -0.9427 0.7628 H 0 0 0 0 0 0 -4.1351 -2.2031 -0.8334 H 0 0 0 0 0 0 -1.8762 -1.2907 -0.7900 H 0 0 0 0 0 0 -3.4482 2.5214 0.5389 H 0 0 0 0 0 0 -6.7694 1.9397 -0.2406 H 0 0 0 0 0 0 -6.6033 1.4317 1.4460 H 0 0 0 0 0 0 -5.7458 2.8557 0.8626 H 0 0 0 0 0 0 -1.2282 2.3217 -0.0112 H 0 0 0 0 0 0 1.1785 2.3135 -0.8795 H 0 0 0 0 0 0 1.1056 2.3566 0.8778 H 0 0 0 0 0 0 2.5100 0.2463 0.9582 H 0 0 0 0 0 0 2.6965 0.2925 -0.7753 H 0 0 0 0 0 0 4.3625 1.9264 -1.7477 H 0 0 0 0 0 0 3.2296 3.1735 -1.2748 H 0 0 0 0 0 0 4.9175 4.3666 0.0179 H 0 0 0 0 0 0 5.5410 4.0484 -1.5838 H 0 0 0 0 0 0 5.8762 2.6069 1.9457 H 0 0 0 0 0 0 6.9849 1.4091 1.3522 H 0 0 0 0 0 0 4.6889 0.4866 1.6662 H 0 0 0 0 0 0 5.2409 0.3170 0.0127 H 0 0 0 0 0 0 8.5092 1.3025 -0.2704 H 0 0 0 0 0 0 10.8239 2.0139 -0.7165 H 0 0 0 0 0 0 11.3613 4.4234 -1.0272 H 0 0 0 0 0 0 9.5507 6.1248 -0.8718 H 0 0 0 0 0 0 3.7528 1.8026 0.2777 N 0 3 0 0 0 0 3.5470 2.4680 1.0088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02233639 > 51.8548 > 5.30398e-05 > 1 > ZINC02233639-620 $$$$ ZINC02234677 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.8908 1.3673 3.4229 C 0 0 0 0 0 0 -6.6441 2.7757 2.9107 C 0 0 0 0 0 0 -7.2124 3.9014 3.4157 C 0 0 0 0 0 0 -6.8541 5.2061 2.8079 C 0 0 0 0 0 0 -7.2928 6.2741 3.2346 O 0 0 0 0 0 0 -5.9323 5.1680 1.6469 C 0 0 0 0 0 0 -5.5584 6.3554 0.9805 C 0 0 0 0 0 0 -4.6832 6.3071 -0.1198 C 0 0 0 0 0 0 -4.1810 5.0690 -0.5619 C 0 0 0 0 0 0 -4.5598 3.8730 0.0931 C 0 0 0 0 0 0 -5.4325 3.9255 1.2062 C 0 0 0 0 0 0 -5.7753 2.7581 1.8436 O 0 0 0 0 0 0 -4.0292 2.5358 -0.4103 C 0 0 0 0 0 0 -2.0260 1.5052 -1.4367 C 0 0 0 0 0 0 -0.6800 1.9131 -2.0595 C 0 0 0 0 0 0 0.5656 1.5169 -1.2482 C 0 0 0 0 0 0 0.4651 1.6850 0.2773 C 0 0 0 0 0 0 -0.3686 2.8881 0.7454 C 0 0 0 0 0 0 -1.8794 2.5936 0.8132 C 0 0 0 0 0 0 -3.3014 5.0267 -1.6085 O 0 0 0 0 0 0 -8.0985 3.8469 4.5979 C 0 0 0 0 0 0 -7.6092 3.3754 5.8369 C 0 0 0 0 0 0 -8.4589 3.3238 6.9590 C 0 0 0 0 0 0 -9.7977 3.7463 6.8498 C 0 0 0 0 0 0 -10.2873 4.2239 5.6190 C 0 0 0 0 0 0 -9.4403 4.2760 4.4949 C 0 0 0 0 0 0 -7.9442 1.2193 3.6655 H 0 0 0 0 0 0 -6.6173 0.6249 2.6731 H 0 0 0 0 0 0 -6.3023 1.1767 4.3204 H 0 0 0 0 0 0 -5.9427 7.3099 1.3167 H 0 0 0 0 0 0 -4.4048 7.2319 -0.6066 H 0 0 0 0 0 0 -4.4831 2.3824 -1.3904 H 0 0 0 0 0 0 -4.3507 1.7004 0.2129 H 0 0 0 0 0 0 -2.7262 1.3782 -2.2641 H 0 0 0 0 0 0 -1.9665 0.5331 -0.9436 H 0 0 0 0 0 0 -0.6694 2.9861 -2.2594 H 0 0 0 0 0 0 -0.5895 1.4457 -3.0420 H 0 0 0 0 0 0 0.8252 0.4782 -1.4620 H 0 0 0 0 0 0 1.4110 2.1009 -1.6175 H 0 0 0 0 0 0 0.0765 0.7699 0.7273 H 0 0 0 0 0 0 1.4794 1.7798 0.6706 H 0 0 0 0 0 0 -0.1550 3.7759 0.1477 H 0 0 0 0 0 0 -0.0403 3.1370 1.7565 H 0 0 0 0 0 0 -2.3341 3.3813 1.4158 H 0 0 0 0 0 0 -2.0635 1.6636 1.3542 H 0 0 0 0 0 0 -3.2504 5.8594 -2.0690 H 0 0 0 0 0 0 -6.5822 3.0561 5.9364 H 0 0 0 0 0 0 -8.0843 2.9643 7.9068 H 0 0 0 0 0 0 -10.4485 3.7099 7.7121 H 0 0 0 0 0 0 -11.3129 4.5551 5.5389 H 0 0 0 0 0 0 -9.8261 4.6516 3.5579 H 0 0 0 0 0 0 -2.5478 2.5514 -0.5165 N 0 3 0 0 0 0 -2.3857 3.4482 -0.9701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02234677 > 53.7449 > 4.8668e-05 > 1 > ZINC02234677-621 $$$$ ZINC02234998 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.4244 5.9736 5.0641 C 0 0 0 0 0 0 -0.3820 4.7854 5.4935 C 0 0 0 0 0 0 -0.7856 3.6631 4.7969 C 0 0 0 0 0 0 -1.5403 2.8527 5.7361 C 0 0 0 0 0 0 -2.2181 1.6058 5.6946 C 0 0 0 0 0 0 -2.8828 1.0691 6.8138 C 0 0 0 0 0 0 -2.8826 1.7875 8.0325 C 0 0 0 0 0 0 -2.2209 3.0245 8.1150 C 0 0 0 0 0 0 -1.5654 3.5390 6.9860 C 0 0 0 0 0 0 -0.8541 4.6985 6.7911 N 0 0 0 0 0 0 -0.6870 5.4039 7.4968 H 0 0 0 0 0 0 -3.4981 -0.1474 6.6279 O 0 0 0 0 0 0 -4.1738 -0.7328 7.7335 C 0 0 0 0 0 0 -0.4610 3.4290 3.3912 C 0 0 0 0 0 0 0.2186 4.1652 2.6705 O 0 0 0 0 0 0 -1.0171 2.1557 2.7494 C 0 0 0 0 0 0 0.2194 1.0071 0.9244 C 0 0 0 0 0 0 0.6872 1.1394 -0.5332 C 0 0 0 0 0 0 -0.4650 1.3394 -1.4221 N 0 0 0 0 0 0 -1.2441 2.5389 -1.0811 C 0 0 0 0 0 0 -1.7221 2.4647 0.3843 C 0 0 0 0 0 0 -0.9105 0.3338 -2.2156 C 0 0 0 0 0 0 -0.5540 -0.8270 -2.0256 O 0 0 0 0 0 0 -1.8409 0.6368 -3.3290 C 0 0 0 0 0 0 -2.7538 -0.1688 -3.9544 C 0 0 0 0 0 0 -3.3497 0.6088 -4.9863 C 0 0 0 0 0 0 -2.7452 1.8318 -4.9319 C 0 0 0 0 0 0 -1.8200 1.8636 -3.9329 O 0 0 0 0 0 0 -0.0601 6.4991 4.2405 H 0 0 0 0 0 0 0.5541 6.6886 5.8775 H 0 0 0 0 0 0 1.4185 5.6723 4.7316 H 0 0 0 0 0 0 -2.2535 1.0092 4.8018 H 0 0 0 0 0 0 -3.3801 1.4117 8.9149 H 0 0 0 0 0 0 -2.2203 3.5710 9.0467 H 0 0 0 0 0 0 -4.9927 -0.1013 8.0808 H 0 0 0 0 0 0 -4.6017 -1.6882 7.4301 H 0 0 0 0 0 0 -3.4908 -0.9268 8.5617 H 0 0 0 0 0 0 -2.1029 2.1305 2.8493 H 0 0 0 0 0 0 -0.6024 1.2895 3.2665 H 0 0 0 0 0 0 -0.3572 0.0869 1.0428 H 0 0 0 0 0 0 1.0879 0.9229 1.5806 H 0 0 0 0 0 0 1.2846 0.2688 -0.8155 H 0 0 0 0 0 0 1.3611 1.9911 -0.6407 H 0 0 0 0 0 0 -0.6188 3.4193 -1.2397 H 0 0 0 0 0 0 -2.1208 2.6819 -1.7124 H 0 0 0 0 0 0 -2.2032 3.4053 0.6599 H 0 0 0 0 0 0 -2.4817 1.6853 0.4765 H 0 0 0 0 0 0 -2.9565 -1.2001 -3.7009 H 0 0 0 0 0 0 -4.1121 0.3062 -5.6909 H 0 0 0 0 0 0 -2.8430 2.7414 -5.5090 H 0 0 0 0 0 0 -0.6068 2.1740 1.3231 N 0 3 0 0 0 0 0.0044 2.9907 1.3049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02234998 > 52.7213 > 8.79805e-05 > 1 > ZINC02234998-622 $$$$ ZINC02236068 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -6.3430 4.1243 0.3434 C 0 0 0 0 0 0 -5.1616 3.5266 -0.1682 O 0 0 0 0 0 0 -3.9884 4.2454 -0.1226 C 0 0 0 0 0 0 -3.9463 5.6587 -0.0398 C 0 0 0 0 0 0 -2.7090 6.3391 -0.0066 C 0 0 0 0 0 0 -1.5044 5.6065 -0.0470 C 0 0 0 0 0 0 -1.5412 4.2034 -0.1339 C 0 0 0 0 0 0 -2.7731 3.5240 -0.1823 C 0 0 0 0 0 0 -2.7672 2.1544 -0.2411 O 0 0 0 0 0 0 -3.3350 1.5487 -1.3341 C 0 0 0 0 0 0 -4.3492 0.5700 -1.1766 C 0 0 0 0 0 0 -4.9730 0.0276 -0.1201 N 0 0 0 0 0 0 -5.9072 -0.9036 -0.6429 N 0 0 0 0 0 0 -5.7849 -0.8672 -1.9746 C 0 0 0 0 0 0 -4.8512 0.0227 -2.2745 N 0 0 0 0 0 0 -4.4332 0.3569 -3.5576 C 0 0 0 0 0 0 -4.9282 -0.1968 -4.7674 C 0 0 0 0 0 0 -4.4451 0.1982 -6.0283 C 0 0 0 0 0 0 -3.4398 1.1706 -6.1205 C 0 0 0 0 0 0 -2.9279 1.7413 -4.9454 C 0 0 0 0 0 0 -3.4078 1.3515 -3.6789 C 0 0 0 0 0 0 -2.8848 1.9320 -2.5626 N 0 0 0 0 0 0 -2.6738 7.8505 0.0499 C 0 0 0 0 0 0 -2.6033 9.8603 -1.3911 C 0 0 0 0 0 0 -3.9664 10.4884 -1.5659 C 0 0 0 0 0 0 -3.0105 10.4072 -2.7389 C 0 0 0 0 0 0 -6.7185 4.8993 -0.3251 H 0 0 0 0 0 0 -7.1179 3.3623 0.4311 H 0 0 0 0 0 0 -6.1833 4.5468 1.3365 H 0 0 0 0 0 0 -4.8662 6.2229 -0.0018 H 0 0 0 0 0 0 -0.5422 6.0982 -0.0039 H 0 0 0 0 0 0 -0.6231 3.6328 -0.1605 H 0 0 0 0 0 0 -6.3610 -1.4666 -2.6638 H 0 0 0 0 0 0 -5.6997 -0.9515 -4.7426 H 0 0 0 0 0 0 -4.8458 -0.2514 -6.9265 H 0 0 0 0 0 0 -3.0603 1.4738 -7.0861 H 0 0 0 0 0 0 -2.1492 2.4865 -5.0132 H 0 0 0 0 0 0 -3.5583 8.2260 0.5682 H 0 0 0 0 0 0 -1.8035 8.1818 0.6199 H 0 0 0 0 0 0 -1.8234 10.3631 -0.8195 H 0 0 0 0 0 0 -4.8489 9.8508 -1.5951 H 0 0 0 0 0 0 -4.1290 11.4749 -1.1323 H 0 0 0 0 0 0 -2.5548 11.3416 -3.0657 H 0 0 0 0 0 0 -3.2636 9.7169 -3.5426 H 0 0 0 0 0 0 -2.6213 8.3847 -1.3231 N 0 3 0 0 0 0 -3.4183 8.0281 -1.8307 H 0 0 0 0 0 0 -1.7868 8.0205 -1.7619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 45 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC02236068 > 88.5907 > 0.000127843 > 1 > ZINC02236068-623 $$$$ ZINC02237246 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 9.5786 3.0620 -1.8691 C 0 0 0 0 0 0 8.3954 3.5319 -1.0146 C 0 0 0 0 0 0 7.0446 3.0521 -1.5670 C 0 0 0 0 0 0 5.8573 3.5267 -0.7072 C 0 0 0 0 0 0 4.0926 3.5131 -2.4620 C 0 0 0 0 0 0 3.5080 3.0279 -0.1085 C 0 0 0 0 0 0 2.3870 2.0419 -0.3963 C 0 0 0 0 0 0 2.6634 0.6798 -0.6860 C 0 0 0 0 0 0 1.6086 -0.2344 -0.9310 C 0 0 0 0 0 0 0.2638 0.1966 -0.8965 C 0 0 0 0 0 0 0.0156 1.5501 -0.6151 C 0 0 0 0 0 0 1.0408 2.4560 -0.3718 C 0 0 0 0 0 0 0.5628 3.7144 -0.1222 O 0 0 0 0 0 0 -0.8114 3.6535 -0.1771 C 0 0 0 0 0 0 -1.5727 4.7516 0.0207 C 0 0 0 0 0 0 -3.0387 4.8875 0.0791 C 0 0 0 0 0 0 -3.6414 5.9918 -0.5583 C 0 0 0 0 0 0 -5.0386 6.1688 -0.5281 C 0 0 0 0 0 0 -5.8638 5.2384 0.1491 C 0 0 0 0 0 0 -5.2590 4.1408 0.7899 C 0 0 0 0 0 0 -3.8627 3.9652 0.7596 C 0 0 0 0 0 0 -7.2354 5.3304 0.2313 O 0 0 0 0 0 0 -7.8756 6.4209 -0.4149 C 0 0 0 0 0 0 -1.2429 2.2780 -0.5146 C 0 0 0 0 0 0 -2.3697 1.8292 -0.7038 O 0 0 0 0 0 0 3.9612 0.2540 -0.7562 O 0 0 0 0 0 0 9.5107 3.4390 -2.8904 H 0 0 0 0 0 0 10.5231 3.4165 -1.4534 H 0 0 0 0 0 0 9.6318 1.9736 -1.9166 H 0 0 0 0 0 0 8.4102 4.6218 -0.9589 H 0 0 0 0 0 0 8.5324 3.1710 0.0062 H 0 0 0 0 0 0 7.0515 1.9619 -1.6197 H 0 0 0 0 0 0 6.9475 3.4124 -2.5915 H 0 0 0 0 0 0 5.8095 4.6172 -0.6873 H 0 0 0 0 0 0 6.0466 3.2098 0.3201 H 0 0 0 0 0 0 3.9399 4.5921 -2.4068 H 0 0 0 0 0 0 4.8087 3.3128 -3.2588 H 0 0 0 0 0 0 3.1505 3.0589 -2.7722 H 0 0 0 0 0 0 3.1235 4.0443 -0.0082 H 0 0 0 0 0 0 3.9216 2.7498 0.8621 H 0 0 0 0 0 0 1.8132 -1.2728 -1.1541 H 0 0 0 0 0 0 -0.5545 -0.4865 -1.0817 H 0 0 0 0 0 0 -1.0430 5.6662 0.2409 H 0 0 0 0 0 0 -3.0338 6.7146 -1.0828 H 0 0 0 0 0 0 -5.4544 7.0272 -1.0327 H 0 0 0 0 0 0 -5.8775 3.4250 1.3117 H 0 0 0 0 0 0 -3.4377 3.1158 1.2729 H 0 0 0 0 0 0 -8.9523 6.3470 -0.2628 H 0 0 0 0 0 0 -7.5495 7.3763 -0.0018 H 0 0 0 0 0 0 -7.6934 6.4099 -1.4904 H 0 0 0 0 0 0 4.0267 -0.6961 -0.7936 H 0 0 0 0 0 0 4.5553 2.9685 -1.1590 N 0 3 2 0 0 0 4.6823 1.9637 -1.2712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 52 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 52 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02237246 > 52_S_6_4_5_53 > 53.0698 > 7.05166e-05 > 1 > 52_S_6_4_5_53 > 52_S_6_4_5_53 > ZINC02237246-624 $$$$ ZINC02237753 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.7402 12.5200 1.6785 C 0 0 0 0 0 0 -7.3724 11.1946 2.0331 O 0 0 0 0 0 0 -7.9588 10.6256 3.1450 C 0 0 0 0 0 0 -9.1274 11.1553 3.7501 C 0 0 0 0 0 0 -9.7146 10.5216 4.8609 C 0 0 0 0 0 0 -9.1458 9.3488 5.3856 C 0 0 0 0 0 0 -7.9882 8.8109 4.7950 C 0 0 0 0 0 0 -7.3907 9.4387 3.6773 C 0 0 0 0 0 0 -6.1460 8.8418 3.0871 C 0 0 0 0 0 0 -5.1049 9.4832 2.9618 O 0 0 0 0 0 0 -6.2784 7.5599 2.7182 N 0 0 0 0 0 0 -5.2805 6.8244 2.1639 N 0 0 0 0 0 0 -5.4956 5.6301 1.7321 C 0 0 0 0 0 0 -6.7082 4.8025 1.6961 C 0 0 0 0 0 0 -8.0382 5.0446 2.1012 C 0 0 0 0 0 0 -8.9908 4.0181 1.9163 C 0 0 0 0 0 0 -8.6199 2.7821 1.3368 C 0 0 0 0 0 0 -7.2887 2.5472 0.9304 C 0 0 0 0 0 0 -6.3495 3.5791 1.1255 C 0 0 0 0 0 0 -4.9782 3.5916 0.8027 N 0 0 0 0 0 0 -4.4391 4.7798 1.1283 C 0 0 0 0 0 0 -3.2558 5.0795 0.9485 O 0 0 0 0 0 0 -4.2576 2.5138 0.1184 C 0 0 0 0 0 0 -2.0527 1.9094 -0.8892 C 0 0 0 0 0 0 -0.6275 2.4765 -1.0035 C 0 0 0 0 0 0 0.4540 1.7022 -0.2303 C 0 0 0 0 0 0 0.0654 1.2041 1.1720 C 0 0 0 0 0 0 -0.8913 2.1226 1.9482 C 0 0 0 0 0 0 -2.3725 1.8938 1.5940 C 0 0 0 0 0 0 -7.0827 12.8740 0.8846 H 0 0 0 0 0 0 -8.7626 12.5619 1.3014 H 0 0 0 0 0 0 -7.6360 13.2049 2.5215 H 0 0 0 0 0 0 -9.6006 12.0498 3.3746 H 0 0 0 0 0 0 -10.6019 10.9414 5.3132 H 0 0 0 0 0 0 -9.5913 8.8718 6.2473 H 0 0 0 0 0 0 -7.5437 7.9241 5.2234 H 0 0 0 0 0 0 -7.1791 7.1255 2.8238 H 0 0 0 0 0 0 -8.3537 5.9798 2.5367 H 0 0 0 0 0 0 -10.0178 4.1793 2.2163 H 0 0 0 0 0 0 -9.3684 2.0127 1.2015 H 0 0 0 0 0 0 -7.0263 1.5990 0.4840 H 0 0 0 0 0 0 -4.5088 2.6405 -0.9356 H 0 0 0 0 0 0 -4.6733 1.5469 0.4058 H 0 0 0 0 0 0 -2.5721 2.1991 -1.8040 H 0 0 0 0 0 0 -2.0545 0.8179 -0.8746 H 0 0 0 0 0 0 -0.6169 3.5271 -0.7061 H 0 0 0 0 0 0 -0.3325 2.4827 -2.0547 H 0 0 0 0 0 0 0.7827 0.8449 -0.8210 H 0 0 0 0 0 0 1.3344 2.3430 -0.1492 H 0 0 0 0 0 0 -0.3590 0.2009 1.1054 H 0 0 0 0 0 0 0.9846 1.0797 1.7484 H 0 0 0 0 0 0 -0.6076 3.1718 1.8448 H 0 0 0 0 0 0 -0.7705 1.8968 3.0095 H 0 0 0 0 0 0 -2.9720 2.3643 2.3754 H 0 0 0 0 0 0 -2.6144 0.8301 1.6288 H 0 0 0 0 0 0 -2.7743 2.4730 0.2843 N 0 3 0 0 0 0 -2.5241 3.4613 0.3322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02237753 > 102.064 > 7.2789e-05 > 1 > ZINC02237753-625 $$$$ ZINC02238339 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.6913 3.5484 -0.0667 C 0 0 0 0 0 0 -1.3135 2.9209 0.0128 C 0 0 0 0 0 0 -1.1659 1.5221 -0.0513 C 0 0 0 0 0 0 0.1142 0.9413 0.0261 C 0 0 0 0 0 0 1.2630 1.7588 0.1557 C 0 0 0 0 0 0 2.6391 1.2333 0.2321 C 0 0 0 0 0 0 3.6612 2.0865 0.4391 C 0 0 0 0 0 0 3.4695 3.5478 0.5626 C 0 0 0 0 0 0 4.4141 4.3057 0.7486 O 0 0 0 0 0 0 2.1895 3.9977 0.4216 O 0 0 0 0 0 0 1.1091 3.1624 0.2433 C 0 0 0 0 0 0 -0.1748 3.7360 0.1633 C 0 0 0 0 0 0 2.8865 -0.2548 0.0222 C 0 0 0 0 0 0 3.5129 -0.1268 -2.3843 C 0 0 0 0 0 0 3.0560 -0.4706 -3.8114 C 0 0 0 0 0 0 2.8687 -1.9899 -3.9990 C 0 0 0 0 0 0 1.9154 -2.5212 -2.9142 C 0 0 0 0 0 0 2.3964 -2.1384 -1.5032 C 0 0 0 0 0 0 2.3816 -2.3634 -5.4153 C 0 0 0 0 0 0 3.3147 -1.8735 -6.5070 C 0 0 0 0 0 0 2.9605 -0.7622 -7.3020 C 0 0 0 0 0 0 3.8351 -0.3038 -8.3061 C 0 0 0 0 0 0 5.0649 -0.9549 -8.5212 C 0 0 0 0 0 0 5.4192 -2.0670 -7.7338 C 0 0 0 0 0 0 4.5458 -2.5265 -6.7291 C 0 0 0 0 0 0 -2.9368 3.7964 -1.0998 H 0 0 0 0 0 0 -3.4561 2.8702 0.3136 H 0 0 0 0 0 0 -2.7374 4.4646 0.5235 H 0 0 0 0 0 0 -2.0407 0.8928 -0.1469 H 0 0 0 0 0 0 0.1739 -0.1351 0.0055 H 0 0 0 0 0 0 4.6815 1.7358 0.4988 H 0 0 0 0 0 0 -0.2820 4.8103 0.2282 H 0 0 0 0 0 0 3.9266 -0.5044 0.2427 H 0 0 0 0 0 0 2.2837 -0.8059 0.7465 H 0 0 0 0 0 0 3.5943 0.9577 -2.2965 H 0 0 0 0 0 0 4.5126 -0.5290 -2.2077 H 0 0 0 0 0 0 3.7977 -0.0928 -4.5181 H 0 0 0 0 0 0 2.1271 0.0523 -4.0462 H 0 0 0 0 0 0 3.8405 -2.4671 -3.8560 H 0 0 0 0 0 0 1.8390 -3.6077 -2.9905 H 0 0 0 0 0 0 0.9076 -2.1370 -3.0826 H 0 0 0 0 0 0 3.3416 -2.6387 -1.2823 H 0 0 0 0 0 0 1.6727 -2.4999 -0.7703 H 0 0 0 0 0 0 2.2911 -3.4471 -5.5093 H 0 0 0 0 0 0 1.3817 -1.9644 -5.5936 H 0 0 0 0 0 0 2.0177 -0.2561 -7.1529 H 0 0 0 0 0 0 3.5616 0.5441 -8.9181 H 0 0 0 0 0 0 5.7330 -0.6062 -9.2962 H 0 0 0 0 0 0 6.3596 -2.5708 -7.9072 H 0 0 0 0 0 0 4.8262 -3.3857 -6.1370 H 0 0 0 0 0 0 2.5635 -0.6662 -1.3713 N 0 3 0 0 0 0 1.6641 -0.2547 -1.5833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02238339 > 47.7208 > 0.000132164 > 1 > ZINC02238339-626 $$$$ ZINC02238640 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.0373 2.9808 -1.0736 C 0 0 0 0 0 0 -6.0603 2.4987 -2.1512 C 0 0 0 0 0 0 -4.9250 1.6810 -1.5632 C 0 0 0 0 0 0 -4.9992 0.2745 -1.5637 C 0 0 0 0 0 0 -3.9652 -0.4860 -0.9890 C 0 0 0 0 0 0 -2.8452 0.1498 -0.4202 C 0 0 0 0 0 0 -2.7504 1.5612 -0.4370 C 0 0 0 0 0 0 -3.8061 2.3226 -0.9947 C 0 0 0 0 0 0 -1.5415 2.1548 0.1643 C 0 0 0 0 0 0 -0.6289 1.3505 0.7437 C 0 0 0 0 0 0 -0.7689 -0.1214 0.7785 C 0 0 0 0 0 0 0.0748 -0.8340 1.3092 O 0 0 0 0 0 0 -1.8699 -0.6330 0.1565 O 0 0 0 0 0 0 -1.3197 3.6588 0.0728 C 0 0 0 0 0 0 0.1534 3.6235 -1.9363 C 0 0 0 0 0 0 0.2148 3.9770 -3.4305 C 0 0 0 0 0 0 -0.0749 5.3908 -3.6814 N 0 0 0 0 0 0 -1.2544 5.9348 -3.0060 C 0 0 0 0 0 0 -1.2997 5.5547 -1.5163 C 0 0 0 0 0 0 0.5171 6.0636 -4.7054 C 0 0 0 0 0 0 0.8599 7.4260 -4.5395 C 0 0 0 0 0 0 1.4765 8.1471 -5.5805 C 0 0 0 0 0 0 1.7582 7.5156 -6.8055 C 0 0 0 0 0 0 1.4215 6.1617 -6.9866 C 0 0 0 0 0 0 0.8053 5.4375 -5.9486 C 0 0 0 0 0 0 0.4743 4.1407 -6.1661 F 0 0 0 0 0 0 -7.4838 2.1382 -0.5440 H 0 0 0 0 0 0 -6.5425 3.6131 -0.3364 H 0 0 0 0 0 0 -7.8501 3.5586 -1.5152 H 0 0 0 0 0 0 -5.6528 3.3520 -2.6944 H 0 0 0 0 0 0 -6.5963 1.8994 -2.8894 H 0 0 0 0 0 0 -5.8574 -0.2296 -1.9875 H 0 0 0 0 0 0 -4.0365 -1.5650 -0.9755 H 0 0 0 0 0 0 -3.8011 3.4008 -0.9796 H 0 0 0 0 0 0 0.2685 1.7520 1.1921 H 0 0 0 0 0 0 -2.1806 4.1580 0.5212 H 0 0 0 0 0 0 -0.4535 3.9549 0.6684 H 0 0 0 0 0 0 0.9964 4.0808 -1.4147 H 0 0 0 0 0 0 0.2656 2.5439 -1.8270 H 0 0 0 0 0 0 -0.4955 3.3665 -3.9918 H 0 0 0 0 0 0 1.2062 3.7231 -3.8130 H 0 0 0 0 0 0 -2.1405 5.5524 -3.5163 H 0 0 0 0 0 0 -1.3069 7.0201 -3.1056 H 0 0 0 0 0 0 -2.2524 5.8780 -1.0934 H 0 0 0 0 0 0 -0.5168 6.0894 -0.9746 H 0 0 0 0 0 0 0.6733 7.9336 -3.6055 H 0 0 0 0 0 0 1.7386 9.1865 -5.4389 H 0 0 0 0 0 0 2.2315 8.0677 -7.6059 H 0 0 0 0 0 0 1.6310 5.6732 -7.9270 H 0 0 0 0 0 0 -1.1221 4.0925 -1.3360 N 0 3 0 0 0 0 -1.8499 3.6579 -1.8864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02238640 > 57.7879 > 9.40096e-05 > 1 > ZINC02238640-627 $$$$ ZINC02239503 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.3004 -3.2278 -1.8766 C 0 0 0 0 0 0 -1.1460 -1.7225 -2.1674 C 0 0 0 0 0 0 -3.3402 -1.0413 -1.1409 C 0 0 0 0 0 0 -4.0555 -0.8420 -2.4879 C 0 0 0 0 0 0 -1.2417 -0.7506 0.1355 C 0 0 0 0 0 0 0.1012 -0.0381 0.0997 C 0 0 0 0 0 0 1.3294 -0.7478 0.1314 C 0 0 0 0 0 0 2.5650 -0.0531 0.1195 C 0 0 0 0 0 0 2.5953 1.3586 0.0717 C 0 0 0 0 0 0 1.3674 2.0390 0.0338 C 0 0 0 0 0 0 0.1504 1.3681 0.0462 C 0 0 0 0 0 0 -0.9133 2.2289 -0.0076 O 0 0 0 0 0 0 -0.4033 3.5072 -0.0417 C 0 0 0 0 0 0 -1.2058 4.5918 -0.0881 C 0 0 0 0 0 0 -0.7868 5.9831 -0.1294 C 0 0 0 0 0 0 -1.6683 6.9990 -0.1759 C 0 0 0 0 0 0 -1.3481 8.4377 -0.2210 C 0 0 0 0 0 0 -0.0200 8.9271 -0.2190 C 0 0 0 0 0 0 0.2332 10.3122 -0.2635 C 0 0 0 0 0 0 -0.8363 11.2251 -0.3105 C 0 0 0 0 0 0 -2.1604 10.7501 -0.3127 C 0 0 0 0 0 0 -2.4124 9.3651 -0.2682 C 0 0 0 0 0 0 1.0771 3.4660 -0.0221 C 0 0 0 0 0 0 1.8866 4.3891 -0.0583 O 0 0 0 0 0 0 1.3209 -2.1113 0.1551 O 0 0 0 0 0 0 -2.3329 -3.5666 -1.9630 H 0 0 0 0 0 0 -0.7202 -3.8093 -2.5946 H 0 0 0 0 0 0 -0.9332 -3.4996 -0.8868 H 0 0 0 0 0 0 -1.4901 -1.5191 -3.1818 H 0 0 0 0 0 0 -0.0855 -1.4691 -2.1841 H 0 0 0 0 0 0 -3.5646 -2.0292 -0.7353 H 0 0 0 0 0 0 -3.7669 -0.3263 -0.4350 H 0 0 0 0 0 0 -3.8391 0.1338 -2.9248 H 0 0 0 0 0 0 -3.7911 -1.6090 -3.2167 H 0 0 0 0 0 0 -5.1372 -0.9007 -2.3551 H 0 0 0 0 0 0 -1.1523 -1.7397 0.5857 H 0 0 0 0 0 0 -1.8797 -0.1806 0.8128 H 0 0 0 0 0 0 3.5025 -0.5917 0.1441 H 0 0 0 0 0 0 3.5297 1.9039 0.0633 H 0 0 0 0 0 0 -2.2690 4.4032 -0.0919 H 0 0 0 0 0 0 0.2663 6.2144 -0.1224 H 0 0 0 0 0 0 -2.7228 6.7624 -0.1814 H 0 0 0 0 0 0 0.8257 8.2582 -0.1830 H 0 0 0 0 0 0 1.2510 10.6750 -0.2610 H 0 0 0 0 0 0 -0.6411 12.2876 -0.3441 H 0 0 0 0 0 0 -2.9836 11.4491 -0.3481 H 0 0 0 0 0 0 -3.4361 9.0205 -0.2701 H 0 0 0 0 0 0 2.1774 -2.4957 0.3020 H 0 0 0 0 0 0 -1.8673 -0.8272 -1.2124 N 0 3 0 0 0 0 -1.7503 0.1071 -1.5809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02239503 > 59.7572 > 9.79864e-05 > 1 > ZINC02239503-628 $$$$ ZINC02239868 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.2670 -3.4586 2.8075 C 0 0 0 0 0 0 -0.6542 -2.0531 2.8112 C 0 0 0 0 0 0 -1.0723 -1.2266 1.5856 C 0 0 0 0 0 0 -0.4558 0.1857 1.5934 C 0 0 0 0 0 0 -0.3517 0.6410 -0.8410 C 0 0 0 0 0 0 -0.7767 2.4833 0.7550 C 0 0 0 0 0 0 -1.5811 3.3490 -0.2017 C 0 0 0 0 0 0 -0.9862 3.9666 -1.3320 C 0 0 0 0 0 0 -1.7557 4.7871 -2.1943 C 0 0 0 0 0 0 -3.1301 4.9995 -1.9458 C 0 0 0 0 0 0 -3.6988 4.3705 -0.8262 C 0 0 0 0 0 0 -2.9531 3.5679 0.0277 C 0 0 0 0 0 0 -3.7122 3.0571 1.0457 O 0 0 0 0 0 0 -4.9975 3.5217 0.8736 C 0 0 0 0 0 0 -5.9854 3.1864 1.7302 C 0 0 0 0 0 0 -7.3909 3.4554 1.7635 C 0 0 0 0 0 0 -8.3009 3.4152 2.7847 C 0 0 0 0 0 0 -9.5530 3.8021 2.2313 C 0 0 0 0 0 0 -9.3162 4.0553 0.9112 C 0 0 0 0 0 0 -8.0056 3.8468 0.6150 O 0 0 0 0 0 0 -5.0655 4.3983 -0.3198 C 0 0 0 0 0 0 -6.0062 5.0298 -0.7903 O 0 0 0 0 0 0 0.3335 3.7509 -1.6020 O 0 0 0 0 0 0 -2.3571 -3.4215 2.8166 H 0 0 0 0 0 0 -0.9585 -4.0286 1.9301 H 0 0 0 0 0 0 -0.9531 -4.0216 3.6878 H 0 0 0 0 0 0 0.4330 -2.1417 2.8484 H 0 0 0 0 0 0 -0.9513 -1.5415 3.7283 H 0 0 0 0 0 0 -2.1613 -1.1572 1.5630 H 0 0 0 0 0 0 -0.7780 -1.7735 0.6894 H 0 0 0 0 0 0 0.6348 0.1304 1.5794 H 0 0 0 0 0 0 -0.7228 0.6545 2.5425 H 0 0 0 0 0 0 -0.4989 -0.4171 -1.0550 H 0 0 0 0 0 0 0.7203 0.8437 -0.8701 H 0 0 0 0 0 0 -0.8149 1.1857 -1.6641 H 0 0 0 0 0 0 -1.1291 2.7118 1.7623 H 0 0 0 0 0 0 0.2784 2.7622 0.7383 H 0 0 0 0 0 0 -1.3053 5.2600 -3.0565 H 0 0 0 0 0 0 -3.7322 5.6237 -2.5927 H 0 0 0 0 0 0 -5.6802 2.5401 2.5383 H 0 0 0 0 0 0 -8.0950 3.1452 3.8103 H 0 0 0 0 0 0 -10.5055 3.8905 2.7343 H 0 0 0 0 0 0 -9.9311 4.3792 0.0831 H 0 0 0 0 0 0 0.6752 4.3084 -2.2918 H 0 0 0 0 0 0 -0.9372 1.0329 0.4690 N 0 3 2 0 0 0 -1.9355 0.8872 0.4048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 45 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 45 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 21 22 2 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02239868 > 45_S_6_4_5_46 > 45.2137 > 0.000145642 > 1 > 45_S_6_4_5_46 > 45_S_6_4_5_46 > ZINC02239868-629 $$$$ ZINC02240888 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -0.5374 -5.5357 1.8057 C 0 0 0 0 0 0 -0.6135 -5.1214 0.3304 C 0 0 0 0 0 0 -1.2398 -3.7479 0.1552 C 0 0 0 0 0 0 -2.5879 -3.7526 0.1247 N 0 0 0 0 0 0 -3.2903 -2.6124 0.0074 C 0 0 0 0 0 0 -4.6998 -2.6286 -0.0448 C 0 0 0 0 0 0 -5.4341 -1.4301 -0.1622 C 0 0 0 0 0 0 -4.7658 -0.1915 -0.2279 C 0 0 0 0 0 0 -3.3594 -0.1532 -0.1760 C 0 0 0 0 0 0 -2.6446 -1.3630 -0.0607 C 0 0 0 0 0 0 -1.2296 -1.3435 -0.0010 C 0 0 0 0 0 0 -0.4991 -2.5503 0.1088 N 0 0 0 0 0 0 0.8291 -2.1941 0.1408 C 0 0 0 0 0 0 0.9169 -0.8691 0.0716 N 0 0 0 0 0 0 -0.3512 -0.3359 -0.0103 N 0 0 0 0 0 0 2.0522 -3.0495 0.2682 C 0 0 0 0 0 0 2.8570 -2.0797 2.4241 C 0 0 0 0 0 0 2.8960 -2.2915 3.9468 C 0 0 0 0 0 0 3.6181 -3.6004 4.3241 C 0 0 0 0 0 0 2.9696 -4.7719 3.5676 C 0 0 0 0 0 0 2.9317 -4.5109 2.0512 C 0 0 0 0 0 0 3.6444 -3.8526 5.8467 C 0 0 0 0 0 0 4.3155 -2.7309 6.6169 C 0 0 0 0 0 0 5.7206 -2.6021 6.5963 C 0 0 0 0 0 0 6.3455 -1.5551 7.3009 C 0 0 0 0 0 0 5.5690 -0.6343 8.0300 C 0 0 0 0 0 0 4.1672 -0.7623 8.0571 C 0 0 0 0 0 0 3.5407 -1.8090 7.3534 C 0 0 0 0 0 0 0.0140 -4.8220 2.4120 H 0 0 0 0 0 0 -1.5414 -5.6049 2.2290 H 0 0 0 0 0 0 -0.0742 -6.5169 1.9154 H 0 0 0 0 0 0 -1.2524 -5.8412 -0.1866 H 0 0 0 0 0 0 0.3383 -5.2190 -0.1753 H 0 0 0 0 0 0 -5.2263 -3.5710 0.0045 H 0 0 0 0 0 0 -6.5139 -1.4623 -0.2027 H 0 0 0 0 0 0 -5.3311 0.7260 -0.3187 H 0 0 0 0 0 0 -2.8384 0.7928 -0.2264 H 0 0 0 0 0 0 1.9501 -3.9690 -0.2985 H 0 0 0 0 0 0 2.9121 -2.5280 -0.1571 H 0 0 0 0 0 0 3.8701 -1.9292 2.0456 H 0 0 0 0 0 0 2.3162 -1.1540 2.2261 H 0 0 0 0 0 0 1.8830 -2.2915 4.3532 H 0 0 0 0 0 0 3.4002 -1.4385 4.4059 H 0 0 0 0 0 0 4.6555 -3.5183 3.9926 H 0 0 0 0 0 0 1.9610 -4.9467 3.9463 H 0 0 0 0 0 0 3.5264 -5.6902 3.7652 H 0 0 0 0 0 0 2.4399 -5.3513 1.5582 H 0 0 0 0 0 0 3.9494 -4.4720 1.6563 H 0 0 0 0 0 0 2.6323 -3.9942 6.2293 H 0 0 0 0 0 0 4.1785 -4.7789 6.0664 H 0 0 0 0 0 0 6.3285 -3.3061 6.0466 H 0 0 0 0 0 0 7.4220 -1.4597 7.2889 H 0 0 0 0 0 0 6.0495 0.1662 8.5750 H 0 0 0 0 0 0 3.5741 -0.0589 8.6244 H 0 0 0 0 0 0 2.4644 -1.8972 7.3883 H 0 0 0 0 0 0 2.2233 -3.2415 1.7340 N 0 3 0 0 0 0 1.2880 -3.3103 2.1105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02240888 > 39.9384 > 7.79589e-05 > 1 > ZINC02240888-630 $$$$ ZINC02241708 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.3727 0.4565 1.7408 C 0 0 0 0 0 0 0.1336 -0.8952 1.2801 C 0 0 0 0 0 0 0.0711 -2.0006 2.1482 C 0 0 0 0 0 0 0.5305 -3.2562 1.7154 C 0 0 0 0 0 0 1.0578 -3.4076 0.4167 C 0 0 0 0 0 0 1.1526 -2.2979 -0.4762 C 0 0 0 0 0 0 0.6635 -1.0495 -0.0172 C 0 0 0 0 0 0 1.7423 -2.7969 -1.6856 C 0 0 0 0 0 0 1.9594 -4.1495 -1.5504 C 0 0 0 0 0 0 1.5387 -4.5302 -0.2597 N 0 0 0 0 0 0 1.5563 -5.8692 0.3232 C 0 0 0 0 0 0 2.5201 -5.0745 -2.5620 C 0 0 0 0 0 0 2.6300 -4.7357 -3.7447 O 0 0 0 0 0 0 2.9434 -6.2536 -2.0880 O 0 0 0 0 0 0 3.5072 -7.2049 -2.9745 C 0 0 0 0 0 0 2.0086 -2.0675 -2.8789 N 0 0 0 0 0 0 2.5017 -0.8269 -2.9800 C 0 0 0 0 0 0 2.7730 -0.0939 -2.0314 O 0 0 0 0 0 0 2.7745 -0.2883 -4.3786 C 0 0 0 0 0 0 2.1057 2.1089 -4.4061 C 0 0 0 0 0 0 2.5394 3.4660 -3.8389 C 0 0 0 0 0 0 3.9015 3.8913 -4.3576 C 0 0 0 0 0 0 4.2908 5.2427 -4.2555 C 0 0 0 0 0 0 5.5619 5.6480 -4.7026 C 0 0 0 0 0 0 6.4503 4.7043 -5.2499 C 0 0 0 0 0 0 6.0684 3.3535 -5.3530 C 0 0 0 0 0 0 4.7948 2.9384 -4.9090 C 0 0 0 0 0 0 4.3990 1.4746 -5.0526 C 0 0 0 0 0 0 -1.4191 0.5830 1.4615 H 0 0 0 0 0 0 -0.2957 0.5534 2.8246 H 0 0 0 0 0 0 0.2054 1.2648 1.2927 H 0 0 0 0 0 0 -0.3353 -1.8923 3.1450 H 0 0 0 0 0 0 0.4674 -4.0965 2.3887 H 0 0 0 0 0 0 0.7003 -0.1948 -0.6707 H 0 0 0 0 0 0 2.5843 -6.1794 0.5137 H 0 0 0 0 0 0 1.0126 -5.8995 1.2659 H 0 0 0 0 0 0 1.0767 -6.5803 -0.3500 H 0 0 0 0 0 0 2.7919 -7.4883 -3.7477 H 0 0 0 0 0 0 4.4016 -6.8070 -3.4557 H 0 0 0 0 0 0 3.7878 -8.1035 -2.4251 H 0 0 0 0 0 0 1.9663 -2.6275 -3.7224 H 0 0 0 0 0 0 3.5648 -0.8989 -4.8188 H 0 0 0 0 0 0 1.8929 -0.3866 -5.0144 H 0 0 0 0 0 0 1.8475 2.2037 -5.4626 H 0 0 0 0 0 0 1.2065 1.7740 -3.8858 H 0 0 0 0 0 0 1.7981 4.2279 -4.0872 H 0 0 0 0 0 0 2.5872 3.4240 -2.7491 H 0 0 0 0 0 0 3.6230 5.9794 -3.8295 H 0 0 0 0 0 0 5.8586 6.6849 -4.6229 H 0 0 0 0 0 0 7.4265 5.0211 -5.5915 H 0 0 0 0 0 0 6.7647 2.6455 -5.7812 H 0 0 0 0 0 0 5.2390 0.8479 -4.7475 H 0 0 0 0 0 0 4.2096 1.2727 -6.1084 H 0 0 0 0 0 0 3.2034 1.1253 -4.2493 N 0 3 2 0 0 0 3.4734 1.1718 -3.2680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02241708 > 54_R_19_28_20_55 > 15.558 > 9.4509e-05 > 1 > 54_R_19_28_20_55 > 54_R_19_28_20_55 > ZINC02241708-631 $$$$ ZINC02241740 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.3474 -3.4483 2.8058 C 0 0 0 0 0 0 -0.7160 -2.0510 2.8136 C 0 0 0 0 0 0 -1.1118 -1.2206 1.5833 C 0 0 0 0 0 0 -0.4767 0.1835 1.5952 C 0 0 0 0 0 0 -0.3444 0.6343 -0.8387 C 0 0 0 0 0 0 -0.7594 2.4840 0.7511 C 0 0 0 0 0 0 -1.5444 3.3585 -0.2135 C 0 0 0 0 0 0 -0.9319 3.9689 -1.3383 C 0 0 0 0 0 0 -1.6839 4.7977 -2.2081 C 0 0 0 0 0 0 -3.0582 5.0254 -1.9728 C 0 0 0 0 0 0 -3.6446 4.4031 -0.8585 C 0 0 0 0 0 0 -2.9160 3.5925 0.0024 C 0 0 0 0 0 0 -3.6904 3.0899 1.0128 O 0 0 0 0 0 0 -4.9689 3.5683 0.8286 C 0 0 0 0 0 0 -5.9678 3.2420 1.6759 C 0 0 0 0 0 0 -7.3703 3.5263 1.6976 C 0 0 0 0 0 0 -8.2937 3.4822 2.7055 C 0 0 0 0 0 0 -9.5325 3.8937 2.1406 C 0 0 0 0 0 0 -9.2788 4.1663 0.8269 C 0 0 0 0 0 0 -7.9667 3.9417 0.5489 O 0 0 0 0 0 0 -10.1149 4.6426 -0.3105 C 0 0 0 0 0 0 -5.0159 4.4456 -0.3658 C 0 0 0 0 0 0 -5.9447 5.0870 -0.8470 O 0 0 0 0 0 0 0.3878 3.7381 -1.5957 O 0 0 0 0 0 0 -1.0384 -4.0234 1.9319 H 0 0 0 0 0 0 -1.0490 -4.0143 3.6896 H 0 0 0 0 0 0 -2.4369 -3.3967 2.8049 H 0 0 0 0 0 0 0.3695 -2.1540 2.8609 H 0 0 0 0 0 0 -1.0147 -1.5344 3.7274 H 0 0 0 0 0 0 -2.1996 -1.1368 1.5505 H 0 0 0 0 0 0 -0.8165 -1.7724 0.6904 H 0 0 0 0 0 0 0.6131 0.1137 1.5914 H 0 0 0 0 0 0 -0.7464 0.6569 2.5413 H 0 0 0 0 0 0 -0.5044 -0.4218 -1.0532 H 0 0 0 0 0 0 0.7306 0.8220 -0.8580 H 0 0 0 0 0 0 -0.7923 1.1846 -1.6666 H 0 0 0 0 0 0 -1.1174 2.7185 1.7551 H 0 0 0 0 0 0 0.2994 2.7491 0.7430 H 0 0 0 0 0 0 -1.2201 5.2652 -3.0660 H 0 0 0 0 0 0 -3.6472 5.6559 -2.6256 H 0 0 0 0 0 0 -5.6766 2.5920 2.4862 H 0 0 0 0 0 0 -8.1055 3.1944 3.7295 H 0 0 0 0 0 0 -10.4893 3.9861 2.6347 H 0 0 0 0 0 0 -9.5702 5.3710 -0.9119 H 0 0 0 0 0 0 -10.3953 3.8120 -0.9580 H 0 0 0 0 0 0 -11.0282 5.1174 0.0479 H 0 0 0 0 0 0 0.7423 4.2914 -2.2824 H 0 0 0 0 0 0 -0.9366 1.0355 0.4655 N 0 3 2 0 0 0 -1.9361 0.9031 0.3924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 48 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 48 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02241740 > 48_S_6_4_5_49 > 41.4391 > 8.41476e-05 > 1 > 48_S_6_4_5_49 > 48_S_6_4_5_49 > ZINC02241740-632 $$$$ ZINC02246309 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.1978 7.0348 -3.0890 C 0 0 0 0 0 0 0.8208 5.9123 -3.3656 C 0 0 0 0 0 0 2.8891 7.3071 -3.0383 C 0 0 0 0 0 0 3.2338 7.3899 -4.5348 C 0 0 0 0 0 0 2.0750 5.8740 -1.1928 C 0 0 0 0 0 0 1.8196 4.4681 -0.9448 N 0 0 0 0 0 0 0.6181 3.9452 -0.4738 C 0 0 0 0 0 0 0.7227 2.5833 -0.4142 C 0 0 0 0 0 0 2.0394 2.2191 -0.8342 C 0 0 0 0 0 0 2.7278 3.4299 -1.1420 C 0 0 0 0 0 0 4.0673 3.4299 -1.5814 C 0 0 0 0 0 0 4.7458 2.2056 -1.7284 C 0 0 0 0 0 0 4.0826 0.9981 -1.4415 C 0 0 0 0 0 0 2.7452 1.0062 -0.9971 C 0 0 0 0 0 0 -0.3307 1.6394 -0.0199 C 0 0 0 0 0 0 -1.2420 1.7469 0.9738 C 0 0 0 0 0 0 -1.3892 2.7012 2.0508 C 0 0 0 0 0 0 -0.4847 3.5758 2.5229 C 0 0 0 0 0 0 -2.6002 2.4481 2.6306 N 0 0 0 0 0 0 -2.7030 2.5551 3.6307 H 0 0 0 0 0 0 -3.1520 1.3011 2.0692 N 0 0 0 0 0 0 -2.3627 0.8210 1.0777 C 0 0 0 0 0 0 -2.5770 -0.1692 0.3786 O 0 0 0 0 0 0 -4.3810 0.7738 2.5658 C 0 0 0 0 0 0 -4.6511 -0.6156 2.5543 C 0 0 0 0 0 0 -5.8624 -1.1132 3.0729 C 0 0 0 0 0 0 -6.8156 -0.2298 3.6126 C 0 0 0 0 0 0 -6.5561 1.1531 3.6338 C 0 0 0 0 0 0 -5.3448 1.6519 3.1161 C 0 0 0 0 0 0 -0.4519 7.1196 -2.0326 H 0 0 0 0 0 0 0.1502 8.0079 -3.4362 H 0 0 0 0 0 0 -1.1302 6.8320 -3.6186 H 0 0 0 0 0 0 0.9882 5.8385 -4.4406 H 0 0 0 0 0 0 0.3761 4.9533 -3.0962 H 0 0 0 0 0 0 2.3462 8.2001 -2.7246 H 0 0 0 0 0 0 3.8302 7.3218 -2.4853 H 0 0 0 0 0 0 3.7614 6.5005 -4.8825 H 0 0 0 0 0 0 2.3501 7.5285 -5.1587 H 0 0 0 0 0 0 3.8852 8.2441 -4.7274 H 0 0 0 0 0 0 1.3096 6.4893 -0.7183 H 0 0 0 0 0 0 3.0258 6.1250 -0.7187 H 0 0 0 0 0 0 -0.2359 4.5652 -0.2313 H 0 0 0 0 0 0 4.6048 4.3424 -1.7840 H 0 0 0 0 0 0 5.7784 2.1830 -2.0527 H 0 0 0 0 0 0 4.6058 0.0565 -1.5511 H 0 0 0 0 0 0 2.2508 0.0720 -0.7693 H 0 0 0 0 0 0 -0.4541 0.8114 -0.7064 H 0 0 0 0 0 0 0.5026 3.6654 2.0989 H 0 0 0 0 0 0 -0.7034 4.1937 3.3822 H 0 0 0 0 0 0 -3.9336 -1.3169 2.1532 H 0 0 0 0 0 0 -6.0591 -2.1757 3.0562 H 0 0 0 0 0 0 -7.7454 -0.6135 4.0085 H 0 0 0 0 0 0 -7.2897 1.8317 4.0450 H 0 0 0 0 0 0 -5.1722 2.7178 3.1317 H 0 0 0 0 0 0 2.1338 6.0768 -2.6686 N 0 3 0 0 0 0 2.7018 5.3065 -2.9980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 55 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 55 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02246309 > 90.487 > 6.47591e-05 > 1 > ZINC02246309-633 $$$$ ZINC02246781 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 1.9040 -8.9827 4.2609 C 0 0 0 0 0 0 0.7849 -8.3552 5.1223 C 0 0 0 0 0 0 0.7598 -6.8123 4.9741 C 0 0 0 0 0 0 0.1438 -6.3448 3.6475 C 0 0 0 0 0 0 -1.2801 -6.9174 3.5357 C 0 0 0 0 0 0 -1.3243 -8.4618 3.6289 C 0 0 0 0 0 0 -0.8384 -9.1160 2.3159 C 0 0 0 0 0 0 -2.7918 -8.8910 3.8285 C 0 0 0 0 0 0 0.1282 -4.8888 3.5757 N 0 0 0 0 0 0 0.0068 -4.1723 2.4526 C 0 0 0 0 0 0 -0.1441 -4.6595 1.3313 O 0 0 0 0 0 0 0.0673 -2.6442 2.6771 C 0 0 0 0 0 0 0.1850 -2.1919 3.8171 O 0 0 0 0 0 0 -0.0170 -1.9118 1.5645 N 0 0 0 0 0 0 0.0195 -0.4561 1.5317 C 0 0 0 0 0 0 -0.0906 0.0672 0.0928 C 0 0 0 0 0 0 -0.0554 1.5817 0.0385 C 0 0 0 0 0 0 -1.2541 2.3221 0.1175 C 0 0 0 0 0 0 -1.2201 3.7294 0.0720 C 0 0 0 0 0 0 0.0112 4.4013 -0.0517 C 0 0 0 0 0 0 1.2093 3.6655 -0.1298 C 0 0 0 0 0 0 1.1768 2.2582 -0.0846 C 0 0 0 0 0 0 1.1079 -8.6924 6.5919 C 0 0 0 0 0 0 2.8880 -8.6722 4.6179 H 0 0 0 0 0 0 1.8884 -10.0730 4.2974 H 0 0 0 0 0 0 1.8703 -8.6870 3.2153 H 0 0 0 0 0 0 1.7728 -6.4149 5.0706 H 0 0 0 0 0 0 0.1942 -6.3705 5.7973 H 0 0 0 0 0 0 0.7546 -6.7046 2.8174 H 0 0 0 0 0 0 -1.8970 -6.4772 4.3219 H 0 0 0 0 0 0 -1.7369 -6.5960 2.5967 H 0 0 0 0 0 0 -0.7904 -10.2034 2.3903 H 0 0 0 0 0 0 -1.5214 -8.8880 1.4951 H 0 0 0 0 0 0 0.1347 -8.7628 1.9842 H 0 0 0 0 0 0 -3.2229 -8.4795 4.7428 H 0 0 0 0 0 0 -3.4198 -8.5459 3.0043 H 0 0 0 0 0 0 -2.9003 -9.9762 3.8737 H 0 0 0 0 0 0 0.2557 -4.3136 4.4022 H 0 0 0 0 0 0 -0.1109 -2.4320 0.7020 H 0 0 0 0 0 0 0.9481 -0.1065 1.9873 H 0 0 0 0 0 0 -0.7970 -0.0596 2.1382 H 0 0 0 0 0 0 -1.0165 -0.2803 -0.3678 H 0 0 0 0 0 0 0.7238 -0.3260 -0.5175 H 0 0 0 0 0 0 -2.2044 1.8170 0.2133 H 0 0 0 0 0 0 -2.1389 4.2950 0.1315 H 0 0 0 0 0 0 0.0367 5.4811 -0.0873 H 0 0 0 0 0 0 2.1536 4.1820 -0.2252 H 0 0 0 0 0 0 2.1023 1.7037 -0.1446 H 0 0 0 0 0 0 0.3613 -8.2946 7.2816 H 0 0 0 0 0 0 1.1708 -9.7688 6.7623 H 0 0 0 0 0 0 2.0687 -8.2694 6.8933 H 0 0 0 0 0 0 -0.5498 -8.9512 4.8094 N 0 3 0 0 0 0 -1.1302 -8.7522 5.6120 H 0 0 0 0 0 0 -0.4593 -9.9560 4.7510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 52 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC02246781 > 47.8176 > 8.70432e-05 > 1 > ZINC02246781-634 $$$$ ZINC02250716 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.0759 3.6016 -2.3601 C 0 0 0 0 0 0 8.4674 3.2197 -0.9269 C 0 0 0 0 0 0 8.3184 1.8191 -0.7185 O 0 0 0 0 0 0 7.1449 1.3074 -0.2928 C 0 0 0 0 0 0 6.1633 2.0186 -0.0697 O 0 0 0 0 0 0 7.1508 -0.1643 -0.1548 C 0 0 0 0 0 0 8.3272 -1.0072 -0.1104 C 0 0 0 0 0 0 8.0203 -2.3358 -0.0080 C 0 0 0 0 0 0 6.3165 -2.6058 0.0805 S 0 0 0 0 0 0 5.9707 -0.8913 -0.0536 C 0 0 0 0 0 0 4.7032 -0.3868 -0.0535 N 0 0 0 0 0 0 3.5155 -1.0170 -0.0393 C 0 0 0 0 0 0 3.3644 -2.2340 -0.1313 O 0 0 0 0 0 0 2.3268 -0.0987 -0.0110 C 0 0 0 0 0 0 1.1290 -0.4845 -0.6530 C 0 0 0 0 0 0 0.0003 0.3580 -0.6286 C 0 0 0 0 0 0 0.0570 1.5914 0.0471 C 0 0 0 0 0 0 1.2399 1.9787 0.7043 C 0 0 0 0 0 0 2.3694 1.1367 0.6807 C 0 0 0 0 0 0 8.9895 -3.4638 0.0589 C 0 0 0 0 0 0 10.7766 -1.7136 0.2530 C 0 0 0 0 0 0 9.7782 -0.5962 -0.1787 C 0 0 0 0 0 0 12.1731 -1.2972 -0.2662 C 0 0 0 0 0 0 10.8426 -1.7836 1.7995 C 0 0 0 0 0 0 11.3312 -4.1429 -0.2436 C 0 0 0 0 0 0 8.6750 3.0610 -3.0928 H 0 0 0 0 0 0 7.0251 3.3850 -2.5560 H 0 0 0 0 0 0 8.2270 4.6681 -2.5292 H 0 0 0 0 0 0 7.8878 3.7939 -0.2019 H 0 0 0 0 0 0 9.5127 3.4783 -0.7572 H 0 0 0 0 0 0 4.6292 0.6228 -0.0597 H 0 0 0 0 0 0 1.0746 -1.4340 -1.1678 H 0 0 0 0 0 0 -0.9108 0.0551 -1.1249 H 0 0 0 0 0 0 -0.8104 2.2358 0.0683 H 0 0 0 0 0 0 1.2768 2.9207 1.2329 H 0 0 0 0 0 0 3.2590 1.4488 1.2086 H 0 0 0 0 0 0 8.6517 -4.2730 -0.5911 H 0 0 0 0 0 0 9.0072 -3.8679 1.0726 H 0 0 0 0 0 0 9.9958 -0.2831 -1.2017 H 0 0 0 0 0 0 9.9538 0.2875 0.4373 H 0 0 0 0 0 0 12.4218 -0.2836 0.0544 H 0 0 0 0 0 0 12.9714 -1.9354 0.1148 H 0 0 0 0 0 0 12.2280 -1.3057 -1.3560 H 0 0 0 0 0 0 9.8733 -1.9949 2.2527 H 0 0 0 0 0 0 11.5458 -2.5367 2.1555 H 0 0 0 0 0 0 11.1733 -0.8318 2.2188 H 0 0 0 0 0 0 11.5461 -4.3966 0.7951 H 0 0 0 0 0 0 10.9417 -5.0419 -0.7242 H 0 0 0 0 0 0 12.2725 -3.9136 -0.7430 H 0 0 0 0 0 0 10.3522 -3.0280 -0.3502 N 0 3 1 0 0 0 10.2589 -2.8400 -1.3392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 50 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02250716 > 50_S_21_20_25_51 > 53.9287 > 7.77893e-05 > 1 > 50_S_21_20_25_51 > 50_S_21_20_25_51 > ZINC02250716-635 $$$$ ZINC02252958 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.8680 3.5482 11.2024 C 0 0 0 0 0 0 0.4926 2.1818 11.0711 O 0 0 0 0 0 0 0.4639 1.6320 9.8074 C 0 0 0 0 0 0 0.6371 2.3853 8.6215 C 0 0 0 0 0 0 0.5843 1.7593 7.3627 C 0 0 0 0 0 0 0.3685 0.3678 7.2584 C 0 0 0 0 0 0 0.1930 -0.3849 8.4390 C 0 0 0 0 0 0 0.2283 0.2404 9.7063 C 0 0 0 0 0 0 0.0250 -0.5963 10.9611 C 0 0 0 0 0 0 -2.0541 0.4987 11.7906 C 0 0 0 0 0 0 -3.5367 0.2733 12.1352 C 0 0 0 0 0 0 -3.6355 -0.7888 13.0731 O 0 0 0 0 0 0 -3.1534 -2.0230 12.5635 C 0 0 0 0 0 0 -1.6547 -1.8741 12.2428 C 0 0 0 0 0 0 0.3204 -0.3038 5.9484 C 0 0 0 0 0 0 0.2622 0.3653 4.8540 N 0 0 0 0 0 0 0.2288 -0.3227 3.6866 N 0 0 0 0 0 0 0.0206 0.2487 2.4895 C 0 0 0 0 0 0 -0.2374 1.4452 2.3430 O 0 0 0 0 0 0 0.0050 -0.6962 1.3167 C 0 0 0 0 0 0 0.9012 -1.7931 1.2824 C 0 0 0 0 0 0 0.8984 -2.6926 0.1987 C 0 0 0 0 0 0 0.0033 -2.5022 -0.8690 C 0 0 0 0 0 0 -0.8770 -1.4052 -0.8587 C 0 0 0 0 0 0 -0.8743 -0.4967 0.2174 C 0 0 0 0 0 0 -1.7366 0.5617 0.1593 O 0 0 0 0 0 0 0.9140 3.8103 12.2595 H 0 0 0 0 0 0 1.8542 3.7364 10.7751 H 0 0 0 0 0 0 0.1391 4.2099 10.7325 H 0 0 0 0 0 0 0.8112 3.4511 8.6422 H 0 0 0 0 0 0 0.7206 2.3605 6.4731 H 0 0 0 0 0 0 0.0340 -1.4514 8.3648 H 0 0 0 0 0 0 0.4720 -1.5757 10.7812 H 0 0 0 0 0 0 0.5736 -0.1743 11.8055 H 0 0 0 0 0 0 -1.5233 0.8615 12.6731 H 0 0 0 0 0 0 -1.9874 1.2857 11.0386 H 0 0 0 0 0 0 -4.1218 0.0474 11.2420 H 0 0 0 0 0 0 -3.9635 1.1761 12.5741 H 0 0 0 0 0 0 -3.7227 -2.3195 11.6807 H 0 0 0 0 0 0 -3.3040 -2.7997 13.3145 H 0 0 0 0 0 0 -1.2774 -2.8086 11.8238 H 0 0 0 0 0 0 -1.1019 -1.6975 13.1680 H 0 0 0 0 0 0 0.3256 -1.3949 5.9272 H 0 0 0 0 0 0 0.3474 -1.3220 3.7352 H 0 0 0 0 0 0 1.6133 -1.9485 2.0793 H 0 0 0 0 0 0 1.5877 -3.5251 0.1794 H 0 0 0 0 0 0 -0.0013 -3.1874 -1.7045 H 0 0 0 0 0 0 -1.5533 -1.2514 -1.6877 H 0 0 0 0 0 0 -1.5043 1.2387 0.7885 H 0 0 0 0 0 0 -1.4155 -0.7524 11.2970 N 0 3 0 0 0 0 -1.8751 -0.9889 10.4285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02252958 > 60.4253 > 8.68479e-05 > 1 > ZINC02252958-636 $$$$ ZINC02254000 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -2.3260 -0.3267 1.1720 C 0 0 0 0 0 0 -2.1650 0.9887 1.3985 C 0 0 0 0 0 0 -1.0346 1.8139 1.0397 C 0 0 0 0 0 0 0.0642 1.4033 0.3579 C 0 0 0 0 0 0 1.2476 2.1436 -0.1225 C 0 0 0 0 0 0 1.3412 3.4622 -0.4761 C 0 0 0 0 0 0 2.6540 3.7503 -0.8326 N 0 0 0 0 0 0 3.4284 2.6018 -0.7000 C 0 0 0 0 0 0 2.5505 1.5660 -0.2612 C 0 0 0 0 0 0 3.1063 0.2813 -0.0636 C 0 0 0 0 0 0 4.4742 0.0358 -0.2976 C 0 0 0 0 0 0 5.3208 1.0739 -0.7280 C 0 0 0 0 0 0 4.7983 2.3645 -0.9319 C 0 0 0 0 0 0 3.1235 5.0515 -1.2647 C 0 0 0 0 0 0 1.9284 4.9328 -3.4631 C 0 0 0 0 0 0 2.2031 5.5095 -4.8491 C 0 0 0 0 0 0 3.2005 6.6294 -4.5642 C 0 0 0 0 0 0 3.9841 6.1530 -3.3322 C 0 0 0 0 0 0 -1.3045 3.1433 1.5961 C 0 0 0 0 0 0 -0.6004 4.1536 1.5554 O 0 0 0 0 0 0 -2.5213 3.0605 2.1876 N 0 0 0 0 0 0 -3.0562 1.7894 2.0504 N 0 0 0 0 0 0 -3.5987 1.4228 2.8211 H 0 0 0 0 0 0 -3.2521 4.0792 2.8657 C 0 0 0 0 0 0 -2.5990 5.0614 3.6475 C 0 0 0 0 0 0 -3.3441 6.0425 4.3303 C 0 0 0 0 0 0 -4.7488 6.0499 4.2430 C 0 0 0 0 0 0 -5.4086 5.0736 3.4735 C 0 0 0 0 0 0 -4.6647 4.0911 2.7914 C 0 0 0 0 0 0 -1.5832 -0.9207 0.6608 H 0 0 0 0 0 0 -3.2186 -0.8430 1.4959 H 0 0 0 0 0 0 0.0758 0.3685 0.0538 H 0 0 0 0 0 0 0.5713 4.2214 -0.4978 H 0 0 0 0 0 0 2.4723 -0.5238 0.2790 H 0 0 0 0 0 0 4.8784 -0.9550 -0.1335 H 0 0 0 0 0 0 6.3725 0.8743 -0.8888 H 0 0 0 0 0 0 5.4700 3.1509 -1.2368 H 0 0 0 0 0 0 2.4447 5.8324 -0.9158 H 0 0 0 0 0 0 4.0996 5.2362 -0.8122 H 0 0 0 0 0 0 1.5538 3.9083 -3.5043 H 0 0 0 0 0 0 1.1755 5.5416 -2.9580 H 0 0 0 0 0 0 1.2990 5.8632 -5.3484 H 0 0 0 0 0 0 2.6598 4.7529 -5.4900 H 0 0 0 0 0 0 2.6614 7.5488 -4.3268 H 0 0 0 0 0 0 3.8451 6.8442 -5.4186 H 0 0 0 0 0 0 4.1148 6.9753 -2.6256 H 0 0 0 0 0 0 4.9795 5.8042 -3.6127 H 0 0 0 0 0 0 -1.5225 5.0678 3.7386 H 0 0 0 0 0 0 -2.8369 6.7883 4.9254 H 0 0 0 0 0 0 -5.3200 6.8027 4.7680 H 0 0 0 0 0 0 -6.4872 5.0789 3.4063 H 0 0 0 0 0 0 -5.1896 3.3555 2.1993 H 0 0 0 0 0 0 3.2214 5.0228 -2.7452 N 0 3 0 0 0 0 3.7325 4.1829 -2.9826 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02254000 > 99.3144 > 0.000107662 > 1 > ZINC02254000-637 $$$$ ZINC02254771 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -2.0118 12.3934 1.5465 C 0 0 0 0 0 0 -3.0921 11.9295 2.3201 C 0 0 0 0 0 0 -3.2330 10.5523 2.5802 C 0 0 0 0 0 0 -2.3007 9.6261 2.0601 C 0 0 0 0 0 0 -1.2072 10.1038 1.2974 C 0 0 0 0 0 0 -1.0674 11.4816 1.0389 C 0 0 0 0 0 0 -2.4740 8.1750 2.3569 C 0 0 0 0 0 0 -2.9529 7.7833 3.4212 O 0 0 0 0 0 0 -2.0643 7.2031 1.3333 C 0 0 0 0 0 0 -1.3408 6.0280 1.4604 C 0 0 0 0 0 0 -1.2009 5.3406 0.1739 C 0 0 0 0 0 0 -0.5739 4.1293 -0.2613 C 0 0 0 0 0 0 -0.5764 3.7553 -1.6445 C 0 0 0 0 0 0 -1.2516 4.5700 -2.5963 C 0 0 0 0 0 0 -1.8447 6.0695 -0.8744 C 0 0 0 0 0 0 -2.6205 7.5262 -0.2865 S 0 0 0 0 0 0 -1.3127 4.2800 -3.9110 N 0 0 0 0 0 0 -0.2133 4.6365 -4.8053 C 0 0 0 0 0 0 -0.1494 3.6851 -6.0118 C 0 0 0 0 0 0 -1.4163 3.6653 -6.6568 O 0 0 0 0 0 0 -2.4432 3.1686 -5.8080 C 0 0 0 0 0 0 -2.5911 4.1037 -4.5962 C 0 0 0 0 0 0 0.1007 2.4623 -2.1084 C 0 0 0 0 0 0 1.1048 1.8897 -1.1047 C 0 0 0 0 0 0 0.4933 1.8410 0.2912 C 0 0 0 0 0 0 0.1117 3.2435 0.7800 C 0 0 0 0 0 0 -0.7740 5.5272 2.6575 N 0 0 0 0 0 0 -1.9018 13.4515 1.3536 H 0 0 0 0 0 0 -3.8097 12.6321 2.7208 H 0 0 0 0 0 0 -4.0623 10.2098 3.1850 H 0 0 0 0 0 0 -0.4581 9.4246 0.9163 H 0 0 0 0 0 0 -0.2298 11.8450 0.4599 H 0 0 0 0 0 0 -0.3633 5.6591 -5.1543 H 0 0 0 0 0 0 0.7369 4.6275 -4.2697 H 0 0 0 0 0 0 0.1347 2.6770 -5.7046 H 0 0 0 0 0 0 0.6062 4.0255 -6.7207 H 0 0 0 0 0 0 -2.2140 2.1490 -5.4929 H 0 0 0 0 0 0 -3.3784 3.1252 -6.3673 H 0 0 0 0 0 0 -3.3341 3.7014 -3.9059 H 0 0 0 0 0 0 -2.9571 5.0765 -4.9269 H 0 0 0 0 0 0 0.6160 2.6122 -3.0563 H 0 0 0 0 0 0 -0.6823 1.7261 -2.2970 H 0 0 0 0 0 0 1.4235 0.8940 -1.4177 H 0 0 0 0 0 0 2.0041 2.5076 -1.0830 H 0 0 0 0 0 0 -0.3959 1.2085 0.2659 H 0 0 0 0 0 0 1.1790 1.3710 0.9983 H 0 0 0 0 0 0 1.0066 3.7648 1.1239 H 0 0 0 0 0 0 -0.5418 3.1266 1.6446 H 0 0 0 0 0 0 -0.3442 4.6142 2.7232 H 0 0 0 0 0 0 -1.0373 5.9231 3.5566 H 0 0 0 0 0 0 -1.8685 5.6931 -2.1803 N 0 3 0 0 0 0 -2.3531 6.2897 -2.8540 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 17 1 0 0 0 14 51 2 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02254771 > 137.315 > 6.24092e-05 > 1 > ZINC02254771-638 $$$$ ZINC02255939 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.8206 5.6569 2.3337 C 0 0 0 0 0 0 -0.9602 4.6382 3.0910 C 0 0 0 0 0 0 -1.2684 3.2046 2.6840 C 0 0 0 0 0 0 -2.1496 2.4450 3.4783 C 0 0 0 0 0 0 -2.4695 1.1135 3.1358 C 0 0 0 0 0 0 -3.3993 0.2883 3.9294 C 0 0 0 0 0 0 -3.7228 -0.9395 3.4771 C 0 0 0 0 0 0 -3.1397 -1.5215 2.2509 C 0 0 0 0 0 0 -3.4447 -2.6348 1.8368 O 0 0 0 0 0 0 -2.2330 -0.7432 1.5898 O 0 0 0 0 0 0 -1.9046 0.5382 1.9756 C 0 0 0 0 0 0 -1.0069 1.2889 1.1779 C 0 0 0 0 0 0 -0.7033 2.6257 1.5271 C 0 0 0 0 0 0 0.1094 3.3681 0.7136 O 0 0 0 0 0 0 -0.3620 0.6733 -0.0600 C 0 0 0 0 0 0 -2.0796 1.4425 -1.6848 C 0 0 0 0 0 0 -2.3138 2.3585 -2.8983 C 0 0 0 0 0 0 -1.4299 1.9740 -3.9432 O 0 0 0 0 0 0 -0.0594 2.1156 -3.5937 C 0 0 0 0 0 0 0.2491 1.1892 -2.4042 C 0 0 0 0 0 0 -4.0572 0.7913 5.1468 C 0 0 0 0 0 0 -3.2840 1.1365 6.2758 C 0 0 0 0 0 0 -3.9142 1.6127 7.4420 C 0 0 0 0 0 0 -5.3162 1.7407 7.4834 C 0 0 0 0 0 0 -6.0898 1.3899 6.3598 C 0 0 0 0 0 0 -5.4625 0.9132 5.1922 C 0 0 0 0 0 0 -1.5882 6.6739 2.6524 H 0 0 0 0 0 0 -1.6616 5.6023 1.2569 H 0 0 0 0 0 0 -2.8818 5.4901 2.5234 H 0 0 0 0 0 0 -1.1302 4.7513 4.1632 H 0 0 0 0 0 0 0.0995 4.8483 2.9435 H 0 0 0 0 0 0 -2.5929 2.9000 4.3527 H 0 0 0 0 0 0 -4.4249 -1.5546 4.0220 H 0 0 0 0 0 0 0.3516 4.1900 1.1277 H 0 0 0 0 0 0 -0.6605 -0.3625 -0.2252 H 0 0 0 0 0 0 0.7142 0.6545 0.1201 H 0 0 0 0 0 0 -2.3595 0.4177 -1.9370 H 0 0 0 0 0 0 -2.7311 1.7535 -0.8665 H 0 0 0 0 0 0 -2.1609 3.4074 -2.6378 H 0 0 0 0 0 0 -3.3420 2.2645 -3.2498 H 0 0 0 0 0 0 0.1661 3.1565 -3.3548 H 0 0 0 0 0 0 0.5561 1.8457 -4.4528 H 0 0 0 0 0 0 1.2900 1.3168 -2.1016 H 0 0 0 0 0 0 0.1315 0.1471 -2.7082 H 0 0 0 0 0 0 -2.2087 1.0319 6.2545 H 0 0 0 0 0 0 -3.3238 1.8746 8.3087 H 0 0 0 0 0 0 -5.7996 2.1026 8.3802 H 0 0 0 0 0 0 -7.1660 1.4839 6.3963 H 0 0 0 0 0 0 -6.0646 0.6457 4.3357 H 0 0 0 0 0 0 -0.6542 1.4847 -1.2644 N 0 3 0 0 0 0 -0.4480 2.4293 -0.9460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02255939 > 28.3554 > 0.00010522 > 1 > ZINC02255939-639 $$$$ ZINC02260544 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.7606 -5.7368 1.9640 C 0 0 0 0 0 0 -0.5117 -5.3655 0.4966 C 0 0 0 0 0 0 0.4626 -4.3345 0.3954 O 0 0 0 0 0 0 0.0856 -3.0352 0.4144 C 0 0 0 0 0 0 -1.0833 -2.6682 0.5314 O 0 0 0 0 0 0 1.2343 -2.0870 0.2858 C 0 0 0 0 0 0 1.1330 -0.6617 0.2130 C 0 0 0 0 0 0 2.4098 -0.0635 0.0994 C 0 0 0 0 0 0 2.6710 1.2724 0.0327 N 0 0 0 0 0 0 1.5490 2.0375 0.0587 C 0 0 0 0 0 0 1.6731 3.4408 -0.0209 C 0 0 0 0 0 0 0.5418 4.2767 0.0042 C 0 0 0 0 0 0 -0.7401 3.7122 0.1109 C 0 0 0 0 0 0 -0.8831 2.3154 0.1909 C 0 0 0 0 0 0 0.2390 1.4619 0.1662 C 0 0 0 0 0 0 0.0458 0.1200 0.2475 N 0 0 0 0 0 0 3.3150 -1.1116 0.0947 N 0 0 0 0 0 0 2.5975 -2.3061 0.2108 C 0 0 0 0 0 0 3.2360 -3.5467 0.2524 N 0 0 0 0 0 0 4.7506 -0.9464 0.0133 C 0 0 0 0 0 0 5.3150 -0.5338 1.3862 C 0 0 0 0 0 0 7.7111 -1.0912 1.0126 C 0 0 0 0 0 0 9.1214 -0.4990 0.8412 C 0 0 0 0 0 0 9.5385 0.3080 2.0778 C 0 0 0 0 0 0 8.4810 1.3733 2.3954 C 0 0 0 0 0 0 7.0840 0.7437 2.5368 C 0 0 0 0 0 0 -1.4798 -6.5527 2.0382 H 0 0 0 0 0 0 0.1596 -6.0574 2.4522 H 0 0 0 0 0 0 -1.1637 -4.8912 2.5223 H 0 0 0 0 0 0 -1.4441 -5.0789 0.0069 H 0 0 0 0 0 0 -0.1387 -6.2380 -0.0399 H 0 0 0 0 0 0 2.6527 3.8861 -0.1068 H 0 0 0 0 0 0 0.6563 5.3496 -0.0606 H 0 0 0 0 0 0 -1.6152 4.3466 0.1295 H 0 0 0 0 0 0 -1.8715 1.8859 0.2713 H 0 0 0 0 0 0 4.1949 -3.7710 0.0367 H 0 0 0 0 0 0 2.6484 -4.3751 0.3048 H 0 0 0 0 0 0 5.1972 -1.8699 -0.3535 H 0 0 0 0 0 0 4.9497 -0.1802 -0.7375 H 0 0 0 0 0 0 4.6839 0.2615 1.7884 H 0 0 0 0 0 0 5.2395 -1.3632 2.0922 H 0 0 0 0 0 0 7.7157 -1.8346 1.8127 H 0 0 0 0 0 0 7.4429 -1.6202 0.0976 H 0 0 0 0 0 0 9.1574 0.1380 -0.0445 H 0 0 0 0 0 0 9.8425 -1.2995 0.6645 H 0 0 0 0 0 0 10.5101 0.7779 1.9123 H 0 0 0 0 0 0 9.6649 -0.3585 2.9332 H 0 0 0 0 0 0 8.4742 2.1330 1.6116 H 0 0 0 0 0 0 8.7489 1.8950 3.3163 H 0 0 0 0 0 0 6.3555 1.5371 2.7164 H 0 0 0 0 0 0 7.0561 0.0907 3.4118 H 0 0 0 0 0 0 6.7119 -0.0288 1.3189 N 0 3 0 0 0 0 6.7376 0.6354 0.5566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 2 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02260544 > 92.6591 > 5.67576e-05 > 1 > ZINC02260544-640 $$$$ ZINC02261878 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.6512 1.6124 0.3308 C 0 0 0 0 0 0 0.6636 1.1304 0.1285 C 0 0 0 0 0 0 1.7358 2.0301 -0.0596 C 0 0 0 0 0 0 1.4621 3.4108 -0.0457 C 0 0 0 0 0 0 0.1634 3.8860 0.1642 C 0 0 0 0 0 0 -0.9122 3.0001 0.3530 C 0 0 0 0 0 0 0.2056 5.3395 0.1616 C 0 0 0 0 0 0 -0.8214 6.2818 0.3469 C 0 0 0 0 0 0 -0.4884 7.6533 0.3200 C 0 0 0 0 0 0 0.8496 8.0640 0.1162 C 0 0 0 0 0 0 1.8725 7.1077 -0.0680 C 0 0 0 0 0 0 1.5301 5.7413 -0.0505 C 0 0 0 0 0 0 2.4620 4.5434 -0.2271 C 0 0 1 0 0 0 3.1153 4.4824 -1.6320 C 0 0 0 0 0 0 4.2408 5.4108 -1.8329 C 0 0 0 0 0 0 5.2177 6.1409 -1.8042 C 0 0 0 0 0 0 6.4130 6.9576 -1.5478 C 0 0 0 0 0 0 6.0905 7.3081 0.9032 C 0 0 0 0 0 0 6.5583 6.8432 2.2932 C 0 0 0 0 0 0 7.9573 7.0703 2.4015 O 0 0 0 0 0 0 8.7165 6.3300 1.4552 C 0 0 0 0 0 0 8.3108 6.7678 0.0348 C 0 0 0 0 0 0 3.4554 4.5044 0.7841 O 0 0 0 0 0 0 -1.4629 0.9130 0.4731 H 0 0 0 0 0 0 0.8460 0.0649 0.1175 H 0 0 0 0 0 0 2.7413 1.6666 -0.2128 H 0 0 0 0 0 0 -1.9144 3.3703 0.5148 H 0 0 0 0 0 0 -1.8415 5.9645 0.5094 H 0 0 0 0 0 0 -1.2634 8.3939 0.4590 H 0 0 0 0 0 0 1.0849 9.1187 0.1000 H 0 0 0 0 0 0 2.8908 7.4227 -0.2249 H 0 0 0 0 0 0 3.5242 3.4863 -1.8022 H 0 0 0 0 0 0 2.3706 4.6488 -2.4118 H 0 0 0 0 0 0 7.1612 6.6848 -2.2940 H 0 0 0 0 0 0 6.1850 8.0192 -1.6584 H 0 0 0 0 0 0 6.2276 8.3872 0.8107 H 0 0 0 0 0 0 5.0205 7.1167 0.8101 H 0 0 0 0 0 0 6.3273 5.7890 2.4574 H 0 0 0 0 0 0 6.0447 7.4068 3.0730 H 0 0 0 0 0 0 8.5614 5.2593 1.5997 H 0 0 0 0 0 0 9.7770 6.5229 1.6219 H 0 0 0 0 0 0 8.8619 6.1770 -0.6992 H 0 0 0 0 0 0 8.5916 7.8111 -0.1233 H 0 0 0 0 0 0 2.9755 4.3408 1.5859 H 0 0 0 0 0 0 6.8486 6.6053 -0.1694 N 0 3 0 0 0 0 6.6459 5.6183 -0.0652 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 3 0 0 0 16 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 45 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02261878 > 55.1133 > 9.79663e-05 > 1 > 13_ANR_4_12_14_23 > 13_ANR_4_12_14_23 > ZINC02261878-641 $$$$ ZINC02262040 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.1935 5.1436 2.7188 C 0 0 0 0 0 0 0.7370 3.6848 3.1606 C 0 0 0 0 0 0 -0.9408 2.9988 1.5045 C 0 0 0 0 0 0 -1.6719 3.3925 0.2295 C 0 0 0 0 0 0 -3.0706 3.6312 0.2850 C 0 0 0 0 0 0 -3.8086 3.9103 -0.8821 C 0 0 0 0 0 0 -3.1532 3.9496 -2.1220 C 0 0 0 0 0 0 -1.7709 3.7270 -2.1635 C 0 0 0 0 0 0 -0.9757 3.4618 -1.0150 C 0 0 0 0 0 0 0.3870 3.3551 -1.5034 C 0 0 0 0 0 0 0.2964 3.4907 -2.8754 C 0 0 0 0 0 0 -0.9808 3.7402 -3.2842 O 0 0 0 0 0 0 1.3155 3.4080 -3.9677 C 0 0 0 0 0 0 1.2027 1.7759 -4.7499 S 0 0 0 0 0 0 2.6914 1.5406 -5.6676 C 0 0 0 0 0 0 3.3710 2.6337 -6.2452 C 0 0 0 0 0 0 4.5604 2.4185 -6.9695 C 0 0 0 0 0 0 5.0694 1.1136 -7.1197 C 0 0 0 0 0 0 4.3863 0.0217 -6.5496 C 0 0 0 0 0 0 3.1968 0.2355 -5.8259 C 0 0 0 0 0 0 1.6808 3.1565 -0.7492 C 0 0 0 0 0 0 1.9243 1.6587 -0.5671 C 0 0 0 0 0 0 1.8129 1.1409 0.5436 O 0 0 0 0 0 0 2.2666 1.0406 -1.6963 O 0 0 0 0 0 0 2.5014 -0.3564 -1.6855 C 0 0 0 0 0 0 -3.7189 3.6013 1.4842 O 0 0 0 0 0 0 -0.6542 5.9643 3.1938 H 0 0 0 0 0 0 -1.8524 4.6951 3.4645 H 0 0 0 0 0 0 -1.8186 5.5811 1.9394 H 0 0 0 0 0 0 0.2512 3.1577 3.9838 H 0 0 0 0 0 0 1.4666 3.0073 2.7131 H 0 0 0 0 0 0 1.2888 4.5284 3.5782 H 0 0 0 0 0 0 -0.2324 2.2190 1.2493 H 0 0 0 0 0 0 -1.6190 2.5195 2.2124 H 0 0 0 0 0 0 -4.8754 4.0887 -0.8465 H 0 0 0 0 0 0 -3.6939 4.1481 -3.0365 H 0 0 0 0 0 0 1.1440 4.1840 -4.7143 H 0 0 0 0 0 0 2.3209 3.5484 -3.5722 H 0 0 0 0 0 0 2.9861 3.6373 -6.1535 H 0 0 0 0 0 0 5.0799 3.2535 -7.4173 H 0 0 0 0 0 0 5.9796 0.9489 -7.6795 H 0 0 0 0 0 0 4.7719 -0.9804 -6.6721 H 0 0 0 0 0 0 2.6708 -0.6034 -5.3944 H 0 0 0 0 0 0 2.5252 3.5798 -1.2935 H 0 0 0 0 0 0 1.6635 3.6435 0.2224 H 0 0 0 0 0 0 3.3218 -0.6094 -1.0127 H 0 0 0 0 0 0 1.6096 -0.8982 -1.3679 H 0 0 0 0 0 0 2.7654 -0.6945 -2.6876 H 0 0 0 0 0 0 -4.6662 3.6182 1.4096 H 0 0 0 0 0 0 -0.2550 4.1406 2.1577 N 0 3 0 0 0 0 0.2617 4.6077 1.4265 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 50 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 50 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02262040 > 4.74048 > 8.04364e-05 > 1 > ZINC02262040-642 $$$$ ZINC02263544 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.8899 8.9648 -1.8372 C 0 0 0 0 0 0 4.8337 9.4789 0.3162 C 0 0 0 0 0 0 3.8550 7.7334 -1.1161 C 0 0 0 0 0 0 4.1058 6.3638 -1.7818 C 0 0 0 0 0 0 2.8149 5.6676 -2.2659 C 0 0 1 0 0 0 2.2497 6.3628 -2.8898 H 0 0 0 0 0 0 3.1467 4.4815 -3.1569 C 0 0 0 0 0 0 3.3906 3.2063 -2.5999 C 0 0 0 0 0 0 3.7176 2.1190 -3.4332 C 0 0 0 0 0 0 3.8085 2.3016 -4.8261 C 0 0 0 0 0 0 3.5707 3.5712 -5.3863 C 0 0 0 0 0 0 3.2423 4.6590 -4.5538 C 0 0 0 0 0 0 2.0214 5.2589 -1.1590 O 0 0 0 0 0 0 0.9642 5.9934 -0.7575 C 0 0 0 0 0 0 0.7568 7.1547 -1.1188 O 0 0 0 0 0 0 0.0661 5.2537 0.2652 C 0 0 0 0 0 0 0.8477 4.9830 1.5727 C 0 0 0 0 0 0 0.7908 6.2753 2.3983 C 0 0 0 0 0 0 -0.4710 7.0117 1.9327 C 0 0 0 0 0 0 -1.0684 6.1597 0.8026 C 0 0 0 0 0 0 -0.4737 3.9746 -0.3960 C 0 0 0 0 0 0 0.1908 2.7329 -0.2427 C 0 0 0 0 0 0 -0.2983 1.5731 -0.8738 C 0 0 0 0 0 0 -1.4561 1.6381 -1.6698 C 0 0 0 0 0 0 -2.1218 2.8657 -1.8374 C 0 0 0 0 0 0 -1.6323 4.0260 -1.2077 C 0 0 0 0 0 0 5.3120 9.6907 -2.4123 H 0 0 0 0 0 0 6.7944 9.4636 -1.4846 H 0 0 0 0 0 0 6.2112 8.1752 -2.5166 H 0 0 0 0 0 0 4.3406 9.0611 1.1957 H 0 0 0 0 0 0 5.7609 9.9432 0.6567 H 0 0 0 0 0 0 4.1919 10.2645 -0.0874 H 0 0 0 0 0 0 3.2674 8.3773 -1.7742 H 0 0 0 0 0 0 3.2444 7.5692 -0.2273 H 0 0 0 0 0 0 4.6447 5.6967 -1.1074 H 0 0 0 0 0 0 4.7444 6.4973 -2.6548 H 0 0 0 0 0 0 3.3155 3.0509 -1.5334 H 0 0 0 0 0 0 3.8923 1.1417 -3.0057 H 0 0 0 0 0 0 4.0536 1.4652 -5.4660 H 0 0 0 0 0 0 3.6339 3.7061 -6.4571 H 0 0 0 0 0 0 3.0544 5.6258 -4.9977 H 0 0 0 0 0 0 0.3377 4.2012 2.1386 H 0 0 0 0 0 0 1.8698 4.6381 1.4124 H 0 0 0 0 0 0 1.6706 6.8894 2.2054 H 0 0 0 0 0 0 0.7686 6.0648 3.4688 H 0 0 0 0 0 0 -0.2133 8.0056 1.5640 H 0 0 0 0 0 0 -1.1881 7.1442 2.7445 H 0 0 0 0 0 0 -1.5443 6.7699 0.0333 H 0 0 0 0 0 0 -1.8537 5.5331 1.2290 H 0 0 0 0 0 0 1.0872 2.6525 0.3530 H 0 0 0 0 0 0 0.2149 0.6306 -0.7484 H 0 0 0 0 0 0 -1.8325 0.7477 -2.1532 H 0 0 0 0 0 0 -3.0095 2.9173 -2.4517 H 0 0 0 0 0 0 -2.1574 4.9575 -1.3612 H 0 0 0 0 0 0 5.1021 8.4293 -0.6980 N 0 3 0 0 0 0 5.6809 7.7399 -0.2356 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 55 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02263544 > 5_S_13_7_4_6 > 66.5005 > 9.18786e-05 > 1 > 5_S_13_7_4_6 > 5_S_13_7_4_6 > ZINC02263544-643 $$$$ ZINC02265165 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.7126 -5.4532 0.5778 C 0 0 0 0 0 0 -7.1860 -4.5799 1.7002 C 0 0 0 0 0 0 -6.5689 -3.5797 2.4306 C 0 0 0 0 0 0 -7.5214 -3.1573 3.4308 C 0 0 0 0 0 0 -7.5116 -2.2097 4.4825 C 0 0 0 0 0 0 -8.6319 -1.9954 5.3092 C 0 0 0 0 0 0 -9.8094 -2.7506 5.0889 C 0 0 0 0 0 0 -9.8515 -3.7038 4.0551 C 0 0 0 0 0 0 -8.7216 -3.8972 3.2464 C 0 0 0 0 0 0 -8.4735 -4.7414 2.1876 N 0 0 0 0 0 0 -9.1377 -5.4195 1.8346 H 0 0 0 0 0 0 -8.4925 -1.0417 6.2910 O 0 0 0 0 0 0 -9.5793 -0.8335 7.1835 C 0 0 0 0 0 0 -5.2132 -3.0704 2.2763 C 0 0 0 0 0 0 -4.5716 -2.4697 3.1427 O 0 0 0 0 0 0 -4.5456 -3.1852 0.9018 C 0 0 0 0 0 0 -2.1081 -2.8365 0.4580 C 0 0 0 0 0 0 -0.9235 -1.8674 0.6790 C 0 0 0 0 0 0 -1.1738 -0.5087 0.1757 N 0 0 0 0 0 0 -2.4787 0.0498 0.5570 C 0 0 0 0 0 0 -3.6536 -0.9265 0.3241 C 0 0 0 0 0 0 -0.1673 0.2815 -0.2923 C 0 0 0 0 0 0 -0.3812 1.3667 -1.1777 C 0 0 0 0 0 0 0.7123 2.1454 -1.6166 C 0 0 0 0 0 0 2.0066 1.8313 -1.1632 C 0 0 0 0 0 0 2.1797 0.7478 -0.2847 C 0 0 0 0 0 0 -5.7732 -5.9472 0.8269 H 0 0 0 0 0 0 -7.4338 -6.2446 0.3651 H 0 0 0 0 0 0 -6.5838 -4.8864 -0.3441 H 0 0 0 0 0 0 -6.6245 -1.6280 4.6773 H 0 0 0 0 0 0 -10.6904 -2.6181 5.7005 H 0 0 0 0 0 0 -10.7513 -4.2799 3.8960 H 0 0 0 0 0 0 -10.4667 -0.4803 6.6564 H 0 0 0 0 0 0 -9.8240 -1.7429 7.7343 H 0 0 0 0 0 0 -9.3058 -0.0714 7.9132 H 0 0 0 0 0 0 -5.2485 -2.9372 0.1052 H 0 0 0 0 0 0 -4.2163 -4.2154 0.7643 H 0 0 0 0 0 0 -2.1947 -3.0804 -0.6032 H 0 0 0 0 0 0 -1.9094 -3.7762 0.9781 H 0 0 0 0 0 0 -0.0399 -2.2895 0.1955 H 0 0 0 0 0 0 -0.6885 -1.8013 1.7431 H 0 0 0 0 0 0 -2.4294 0.3165 1.6148 H 0 0 0 0 0 0 -2.6854 0.9839 0.0347 H 0 0 0 0 0 0 -3.8309 -1.0466 -0.7469 H 0 0 0 0 0 0 -4.5673 -0.4999 0.7445 H 0 0 0 0 0 0 -1.3603 1.6214 -1.5566 H 0 0 0 0 0 0 0.5645 2.9749 -2.2961 H 0 0 0 0 0 0 2.8602 2.4184 -1.4859 H 0 0 0 0 0 0 3.1458 0.4504 0.1116 H 0 0 0 0 0 0 -3.3853 -2.2533 0.9327 N 0 3 0 0 0 0 -3.3163 -2.1066 1.9425 H 0 0 0 0 0 0 1.1023 0.0257 0.1080 N 0 3 0 0 0 0 1.2917 -0.7358 0.7621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 52 2 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC02265165 > 103.853 > 7.73995e-05 > 1 > ZINC02265165-644 $$$$ ZINC02270281 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.3355 1.8380 -0.3853 C 0 0 0 0 0 0 -1.9494 2.6735 0.5641 C 0 0 0 0 0 0 -1.3778 3.9209 0.8802 C 0 0 0 0 0 0 -0.1757 4.3526 0.2650 C 0 0 0 0 0 0 0.4187 3.5029 -0.7036 C 0 0 0 0 0 0 -0.1535 2.2557 -1.0217 C 0 0 0 0 0 0 0.4378 5.7300 0.5991 C 0 0 0 0 0 0 -0.4978 6.8333 0.0508 C 0 0 0 0 0 0 -1.6065 7.3139 0.7956 C 0 0 0 0 0 0 -2.4669 8.2940 0.2634 C 0 0 0 0 0 0 -2.2410 8.8048 -1.0275 C 0 0 0 0 0 0 -1.1525 8.3344 -1.7841 C 0 0 0 0 0 0 -0.2904 7.3576 -1.2489 C 0 0 0 0 0 0 0.6882 5.9394 2.1238 C 0 0 0 0 0 0 0.3472 5.1410 2.9956 O 0 0 0 0 0 0 1.3181 7.1039 2.3694 O 0 0 0 0 0 0 1.4822 7.5786 3.6906 C 0 0 0 0 0 0 1.4335 9.0424 3.5963 C 0 0 0 0 0 0 1.3529 10.2261 3.3103 C 0 0 0 0 0 0 1.2227 11.5964 2.7883 C 0 0 0 0 0 0 0.2414 10.8771 0.5807 C 0 0 0 0 0 0 0.3013 11.4536 -0.8307 C 0 0 0 0 0 0 0.7596 12.8894 -0.5976 C 0 0 0 0 0 0 1.6480 12.8161 0.6518 C 0 0 0 0 0 0 1.7230 5.8597 0.0060 O 0 0 0 0 0 0 -1.7745 0.8811 -0.6301 H 0 0 0 0 0 0 -2.8613 2.3568 1.0501 H 0 0 0 0 0 0 -1.8720 4.5417 1.6121 H 0 0 0 0 0 0 1.3136 3.7957 -1.2323 H 0 0 0 0 0 0 0.3119 1.6196 -1.7613 H 0 0 0 0 0 0 -1.8274 6.9156 1.7757 H 0 0 0 0 0 0 -3.3209 8.6306 0.8347 H 0 0 0 0 0 0 -2.9187 9.5342 -1.4489 H 0 0 0 0 0 0 -0.9914 8.7018 -2.7880 H 0 0 0 0 0 0 0.5229 6.9873 -1.8577 H 0 0 0 0 0 0 0.6840 7.2450 4.3560 H 0 0 0 0 0 0 2.4413 7.2619 4.1015 H 0 0 0 0 0 0 0.2628 12.0232 3.0842 H 0 0 0 0 0 0 2.0191 12.1989 3.2286 H 0 0 0 0 0 0 0.3124 9.7875 0.5817 H 0 0 0 0 0 0 -0.7104 11.1470 1.0428 H 0 0 0 0 0 0 -0.6547 11.3934 -1.3536 H 0 0 0 0 0 0 1.0379 10.9122 -1.4276 H 0 0 0 0 0 0 -0.1073 13.5226 -0.3988 H 0 0 0 0 0 0 1.2774 13.3105 -1.4614 H 0 0 0 0 0 0 1.4486 13.6654 1.3087 H 0 0 0 0 0 0 2.7042 12.8575 0.3799 H 0 0 0 0 0 0 2.2432 5.1558 0.3645 H 0 0 0 0 0 0 1.3688 11.5136 1.3091 N 0 3 0 0 0 0 2.1775 10.9341 1.1241 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 3 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02270281 > 81.4781 > 9.9389e-05 > 1 > ZINC02270281-645 $$$$ ZINC02271176 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.1032 -3.8724 -4.1449 C 0 0 0 0 0 0 3.9179 -4.1235 -2.8587 C 0 0 0 0 0 0 3.1535 -5.0014 -1.8417 C 0 0 0 0 0 0 2.1711 -4.2341 -0.9511 C 0 0 0 0 0 0 2.2024 -2.8194 -0.9314 C 0 0 0 0 0 0 1.2909 -2.1116 -0.1176 C 0 0 0 0 0 0 0.3466 -4.1495 0.6933 C 0 0 0 0 0 0 1.2340 -4.9095 -0.1198 C 0 0 0 0 0 0 1.1787 -6.3668 -0.0887 C 0 0 0 0 0 0 1.1176 -7.5175 -0.0493 N 0 0 0 0 0 0 -0.5784 -4.7101 1.5165 N 0 0 0 0 0 0 -1.5283 -4.0195 2.3887 C 0 0 0 0 0 0 -2.4274 -4.9858 3.1981 C 0 0 0 0 0 0 -3.4300 -4.2458 4.1225 C 0 0 0 0 0 0 -3.7177 -5.9751 5.8979 C 0 0 0 0 0 0 -5.5308 -4.4010 5.4112 C 0 0 0 0 0 0 1.1985 -0.6490 -0.0271 C 0 0 0 0 0 0 0.7060 0.1093 -1.1112 C 0 0 0 0 0 0 0.6118 1.5117 -1.0207 C 0 0 0 0 0 0 1.0090 2.1686 0.1586 C 0 0 0 0 0 0 1.4993 1.4222 1.2461 C 0 0 0 0 0 0 1.5908 0.0197 1.1528 C 0 0 0 0 0 0 3.2116 -2.0726 -1.7911 C 0 0 0 0 0 0 4.2784 -2.9037 -2.2231 O 0 0 0 0 0 0 5.2589 -4.7757 -3.2295 C 0 0 0 0 0 0 3.6256 -3.1820 -4.8092 H 0 0 0 0 0 0 2.9511 -4.7982 -4.7015 H 0 0 0 0 0 0 2.1167 -3.4551 -3.9458 H 0 0 0 0 0 0 3.8717 -5.4755 -1.1705 H 0 0 0 0 0 0 2.6515 -5.8123 -2.3721 H 0 0 0 0 0 0 -0.6057 -5.7247 1.5284 H 0 0 0 0 0 0 -0.9677 -3.3772 3.0709 H 0 0 0 0 0 0 -2.1475 -3.3628 1.7744 H 0 0 0 0 0 0 -2.9787 -5.6273 2.5078 H 0 0 0 0 0 0 -1.7888 -5.6413 3.7920 H 0 0 0 0 0 0 -2.8934 -3.6216 4.8407 H 0 0 0 0 0 0 -4.0142 -3.5594 3.5056 H 0 0 0 0 0 0 -3.2435 -5.3547 6.6608 H 0 0 0 0 0 0 -4.4462 -6.6155 6.3992 H 0 0 0 0 0 0 -2.9586 -6.6344 5.4768 H 0 0 0 0 0 0 -6.0733 -3.8665 4.6293 H 0 0 0 0 0 0 -6.2418 -5.0794 5.8868 H 0 0 0 0 0 0 -5.2140 -3.6719 6.1597 H 0 0 0 0 0 0 0.3981 -0.3800 -2.0244 H 0 0 0 0 0 0 0.2402 2.0881 -1.8571 H 0 0 0 0 0 0 0.9446 3.2465 0.2256 H 0 0 0 0 0 0 1.8141 1.9314 2.1469 H 0 0 0 0 0 0 1.9827 -0.5395 1.9901 H 0 0 0 0 0 0 2.7083 -1.6205 -2.6462 H 0 0 0 0 0 0 3.6457 -1.2520 -1.2186 H 0 0 0 0 0 0 5.8920 -4.9233 -2.3536 H 0 0 0 0 0 0 5.1177 -5.7478 -3.7037 H 0 0 0 0 0 0 5.8207 -4.1515 -3.9262 H 0 0 0 0 0 0 0.4182 -2.7997 0.6496 N 0 3 0 0 0 0 -0.2106 -2.2255 1.2123 H 0 0 0 0 0 0 -4.3723 -5.1452 4.8535 N 0 3 0 0 0 0 -4.7730 -5.7879 4.1814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 17 1 0 0 0 6 54 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 54 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 56 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 56 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 56 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC02271176 > 119.625 > 0.000102139 > 1 > ZINC02271176-646 $$$$ ZINC02271497 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -5.4494 -5.7257 0.0516 C 0 0 0 0 0 0 -5.0893 -4.2549 0.0274 C 0 0 0 0 0 0 -3.7394 -3.8541 0.0457 C 0 0 0 0 0 0 -3.4067 -2.4861 0.0261 C 0 0 0 0 0 0 -4.4168 -1.4967 -0.0106 C 0 0 0 0 0 0 -5.7683 -1.9106 -0.0264 C 0 0 0 0 0 0 -6.1030 -3.2781 -0.0068 C 0 0 0 0 0 0 -4.0767 -0.0778 -0.0310 C 0 0 0 0 0 0 -4.8270 1.0645 -0.0650 C 0 0 0 0 0 0 -3.9102 2.1534 -0.0697 C 0 0 0 0 0 0 -2.6588 1.6046 -0.0383 C 0 0 0 0 0 0 -2.7517 0.2470 -0.0146 O 0 0 0 0 0 0 -1.3512 2.1830 -0.0269 C 0 0 0 0 0 0 -0.1437 1.5795 0.0052 C 0 0 0 0 0 0 0.0091 0.1605 0.0346 C 0 0 0 0 0 0 0.2918 -0.9619 0.0603 N 0 0 0 0 0 0 1.0789 2.3810 0.0104 C 0 0 0 0 0 0 1.1192 3.6094 -0.0182 O 0 0 0 0 0 0 2.2210 1.6707 0.0498 N 0 0 0 0 0 0 3.5409 2.2900 0.0626 C 0 0 0 0 0 0 4.6612 1.2322 0.0434 C 0 0 0 0 0 0 6.4251 2.4798 1.2757 C 0 0 0 0 0 0 7.0455 0.8592 -0.4601 C 0 0 0 0 0 0 -5.5768 -6.0640 1.0800 H 0 0 0 0 0 0 -6.3792 -5.9069 -0.4882 H 0 0 0 0 0 0 -4.6679 -6.3262 -0.4146 H 0 0 0 0 0 0 -2.9526 -4.5939 0.0753 H 0 0 0 0 0 0 -2.3621 -2.2086 0.0402 H 0 0 0 0 0 0 -6.5669 -1.1837 -0.0532 H 0 0 0 0 0 0 -7.1423 -3.5740 -0.0178 H 0 0 0 0 0 0 -5.9054 1.1065 -0.0841 H 0 0 0 0 0 0 -4.1430 3.2084 -0.0932 H 0 0 0 0 0 0 -1.3650 3.2647 -0.0478 H 0 0 0 0 0 0 2.1523 0.6599 0.0778 H 0 0 0 0 0 0 3.6269 2.9521 -0.8022 H 0 0 0 0 0 0 3.6050 2.9199 0.9516 H 0 0 0 0 0 0 4.5766 0.5671 0.9057 H 0 0 0 0 0 0 4.5201 0.6069 -0.8409 H 0 0 0 0 0 0 6.4415 1.7628 2.0987 H 0 0 0 0 0 0 7.4232 2.9140 1.1936 H 0 0 0 0 0 0 5.7512 3.2921 1.5495 H 0 0 0 0 0 0 6.7943 0.4580 -1.4436 H 0 0 0 0 0 0 8.0258 1.3315 -0.5465 H 0 0 0 0 0 0 7.1368 0.0204 0.2327 H 0 0 0 0 0 0 6.0234 1.8314 0.0009 N 0 3 0 0 0 0 5.9979 2.5596 -0.7021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 45 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 45 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02271497 > 22.9585 > 6.28878e-05 > 1 > ZINC02271497-647 $$$$ ZINC02272749 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.5648 -1.0023 -6.5117 C 0 0 0 0 0 0 6.2789 -2.4830 -5.5335 C 0 0 0 0 0 0 7.3928 -2.5682 -4.4759 C 0 0 0 0 0 0 6.8979 -2.3113 -3.0471 C 0 0 0 0 0 0 5.6657 -1.6239 -2.8619 C 0 0 0 0 0 0 5.2169 -1.3841 -1.5392 C 0 0 0 0 0 0 7.1571 -2.4291 -0.6057 C 0 0 0 0 0 0 7.6586 -2.7111 -1.9085 C 0 0 0 0 0 0 8.9214 -3.4226 -2.0876 C 0 0 0 0 0 0 9.9180 -3.9813 -2.2367 N 0 0 0 0 0 0 7.7776 -2.7574 0.5570 N 0 0 0 0 0 0 7.0742 -3.4233 1.6576 C 0 0 0 0 0 0 7.9173 -4.5626 2.2583 C 0 0 0 0 0 0 9.3037 -4.0610 2.6864 C 0 0 0 0 0 0 9.9961 -3.3573 1.5109 C 0 0 0 0 0 0 9.1025 -2.2473 0.9288 C 0 0 0 0 0 0 4.0610 -0.7634 -1.2589 N 0 0 0 0 0 0 3.4974 -0.4346 0.0407 C 0 0 0 0 0 0 2.1775 0.2751 -0.1357 C 0 0 0 0 0 0 0.9860 -0.4699 -0.2566 C 0 0 0 0 0 0 -0.2427 0.1915 -0.4486 C 0 0 0 0 0 0 -0.2818 1.5970 -0.5252 C 0 0 0 0 0 0 0.9073 2.3423 -0.4097 C 0 0 0 0 0 0 2.1368 1.6826 -0.2176 C 0 0 0 0 0 0 4.8100 -1.1762 -4.0591 C 0 0 0 0 0 0 4.0378 -0.0528 -6.3995 H 0 0 0 0 0 0 5.1023 -0.9625 -7.4612 H 0 0 0 0 0 0 3.8165 -1.7942 -6.5853 H 0 0 0 0 0 0 5.6104 -3.3428 -5.4460 H 0 0 0 0 0 0 6.7222 -2.5362 -6.5304 H 0 0 0 0 0 0 7.8500 -3.5569 -4.5542 H 0 0 0 0 0 0 8.1825 -1.8489 -4.7028 H 0 0 0 0 0 0 6.8446 -2.6878 2.4304 H 0 0 0 0 0 0 6.1198 -3.8254 1.3136 H 0 0 0 0 0 0 8.0296 -5.3675 1.5299 H 0 0 0 0 0 0 7.4011 -4.9994 3.1152 H 0 0 0 0 0 0 9.9144 -4.8935 3.0410 H 0 0 0 0 0 0 9.2075 -3.3729 3.5283 H 0 0 0 0 0 0 10.2405 -4.0886 0.7385 H 0 0 0 0 0 0 10.9483 -2.9374 1.8402 H 0 0 0 0 0 0 9.5996 -1.7766 0.0801 H 0 0 0 0 0 0 8.9731 -1.4601 1.6737 H 0 0 0 0 0 0 3.4257 -0.4578 -1.9857 H 0 0 0 0 0 0 4.1804 0.2060 0.6017 H 0 0 0 0 0 0 3.3423 -1.3408 0.6293 H 0 0 0 0 0 0 1.0022 -1.5485 -0.1924 H 0 0 0 0 0 0 -1.1600 -0.3756 -0.5277 H 0 0 0 0 0 0 -1.2268 2.1048 -0.6623 H 0 0 0 0 0 0 0.8705 3.4219 -0.4590 H 0 0 0 0 0 0 3.0415 2.2662 -0.1239 H 0 0 0 0 0 0 3.9214 -1.8112 -4.0808 H 0 0 0 0 0 0 4.4615 -0.1547 -3.8925 H 0 0 0 0 0 0 5.4976 -1.2330 -5.3788 N 0 3 2 0 0 0 6.1523 -0.4608 -5.4174 H 0 0 0 0 0 0 5.9681 -1.7906 -0.5014 N 0 3 0 0 0 0 5.6178 -1.5892 0.4370 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 17 1 0 0 0 6 55 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 55 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC02272749 > 53_R_25_2_1_54 > 114.084 > 6.52053e-05 > 1 > 53_R_25_2_1_54 > 53_R_25_2_1_54 > ZINC02272749-648 $$$$ ZINC02273575 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.8069 2.4371 2.6604 C 0 0 0 0 0 0 -2.0137 2.5512 1.1749 C 0 0 0 0 0 0 -1.4215 1.8593 0.1351 C 0 0 0 0 0 0 -2.0675 2.3027 -1.0703 C 0 0 0 0 0 0 -1.9530 1.9663 -2.4412 C 0 0 0 0 0 0 -2.7205 2.6015 -3.4361 C 0 0 0 0 0 0 -3.6395 3.6094 -3.0590 C 0 0 0 0 0 0 -3.7785 3.9645 -1.7051 C 0 0 0 0 0 0 -3.0021 3.3175 -0.7266 C 0 0 0 0 0 0 -2.9349 3.4622 0.6520 N 0 0 0 0 0 0 -3.7282 4.4057 1.4258 C 0 0 0 0 0 0 -2.5115 2.1854 -4.7308 O 0 0 0 0 0 0 -3.3001 2.7682 -5.7593 C 0 0 0 0 0 0 -0.3876 0.8372 0.2247 C 0 0 0 0 0 0 -0.2211 -0.0773 -0.5838 O 0 0 0 0 0 0 0.6517 0.9716 1.3407 C 0 0 0 0 0 0 2.4691 -0.6091 1.9615 C 0 0 0 0 0 0 3.6028 -1.4741 1.3863 C 0 0 0 0 0 0 4.5686 -0.6682 0.6376 N 0 0 0 0 0 0 3.9905 0.2042 -0.3856 C 0 0 0 0 0 0 2.8499 1.0641 0.1851 C 0 0 0 0 0 0 5.9073 -0.8601 0.7493 C 0 0 0 0 0 0 6.7381 -0.8458 -0.3957 C 0 0 0 0 0 0 8.1276 -1.0435 -0.2781 C 0 0 0 0 0 0 8.7058 -1.2557 0.9866 C 0 0 0 0 0 0 7.8909 -1.2705 2.1331 C 0 0 0 0 0 0 6.5011 -1.0747 2.0151 C 0 0 0 0 0 0 -0.9409 3.0148 2.9843 H 0 0 0 0 0 0 -2.6681 2.8008 3.2215 H 0 0 0 0 0 0 -1.6759 1.4003 2.9673 H 0 0 0 0 0 0 -1.2645 1.1942 -2.7490 H 0 0 0 0 0 0 -4.2493 4.1217 -3.7889 H 0 0 0 0 0 0 -4.4868 4.7297 -1.4273 H 0 0 0 0 0 0 -4.5410 3.8800 1.9280 H 0 0 0 0 0 0 -3.1049 4.9044 2.1683 H 0 0 0 0 0 0 -4.1559 5.1733 0.7813 H 0 0 0 0 0 0 -4.3637 2.5871 -5.5981 H 0 0 0 0 0 0 -3.1234 3.8417 -5.8375 H 0 0 0 0 0 0 -3.0319 2.3204 -6.7162 H 0 0 0 0 0 0 0.8798 2.0181 1.5468 H 0 0 0 0 0 0 0.2396 0.5254 2.2452 H 0 0 0 0 0 0 2.8600 0.0327 2.7534 H 0 0 0 0 0 0 1.7177 -1.2567 2.4167 H 0 0 0 0 0 0 3.1922 -2.2251 0.7085 H 0 0 0 0 0 0 4.0798 -2.0403 2.1874 H 0 0 0 0 0 0 3.6312 -0.4109 -1.2130 H 0 0 0 0 0 0 4.7519 0.8672 -0.8017 H 0 0 0 0 0 0 2.3729 1.6161 -0.6269 H 0 0 0 0 0 0 3.2623 1.8060 0.8719 H 0 0 0 0 0 0 6.3251 -0.7035 -1.3830 H 0 0 0 0 0 0 8.7515 -1.0373 -1.1605 H 0 0 0 0 0 0 9.7726 -1.4080 1.0765 H 0 0 0 0 0 0 8.3351 -1.4302 3.1053 H 0 0 0 0 0 0 5.9087 -1.0748 2.9169 H 0 0 0 0 0 0 1.8554 0.2243 0.8997 N 0 3 0 0 0 0 1.4832 -0.4140 0.2003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02273575 > 38.4866 > 6.6836e-05 > 1 > ZINC02273575-649 $$$$ ZINC02275877 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.1608 -3.8883 -4.1149 C 0 0 0 0 0 0 3.9417 -4.1491 -2.8099 C 0 0 0 0 0 0 3.1427 -5.0172 -1.8111 C 0 0 0 0 0 0 2.1522 -4.2369 -0.9407 C 0 0 0 0 0 0 2.2012 -2.8229 -0.9197 C 0 0 0 0 0 0 1.2828 -2.1036 -0.1245 C 0 0 0 0 0 0 0.2945 -4.1276 0.6670 C 0 0 0 0 0 0 1.1891 -4.8989 -0.1286 C 0 0 0 0 0 0 1.1132 -6.3551 -0.0986 C 0 0 0 0 0 0 1.0334 -7.5042 -0.0587 N 0 0 0 0 0 0 -0.6544 -4.6779 1.4707 N 0 0 0 0 0 0 -1.6222 -3.9788 2.3203 C 0 0 0 0 0 0 -2.5396 -4.9426 3.1209 C 0 0 0 0 0 0 -4.5685 -3.5010 3.3228 C 0 0 0 0 0 0 -4.0920 -5.1938 5.0281 C 0 0 0 0 0 0 1.2078 -0.6402 -0.0364 C 0 0 0 0 0 0 0.7123 0.1202 -1.1175 C 0 0 0 0 0 0 0.6328 1.5236 -1.0290 C 0 0 0 0 0 0 1.0480 2.1790 0.1450 C 0 0 0 0 0 0 1.5422 1.4302 1.2291 C 0 0 0 0 0 0 1.6190 0.0267 1.1380 C 0 0 0 0 0 0 3.2367 -2.0889 -1.7592 C 0 0 0 0 0 0 4.3024 -2.9337 -2.1660 O 0 0 0 0 0 0 5.2829 -4.8180 -3.1492 C 0 0 0 0 0 0 3.7073 -3.2047 -4.7668 H 0 0 0 0 0 0 3.0107 -4.8124 -4.6751 H 0 0 0 0 0 0 2.1751 -3.4588 -3.9396 H 0 0 0 0 0 0 3.8396 -5.5024 -1.1253 H 0 0 0 0 0 0 2.6411 -5.8203 -2.3534 H 0 0 0 0 0 0 -0.6910 -5.6938 1.4697 H 0 0 0 0 0 0 -1.0718 -3.3321 3.0063 H 0 0 0 0 0 0 -2.2186 -3.3288 1.6782 H 0 0 0 0 0 0 -3.0939 -5.5940 2.4411 H 0 0 0 0 0 0 -1.9051 -5.5983 3.7218 H 0 0 0 0 0 0 -5.1774 -4.1585 2.6989 H 0 0 0 0 0 0 -5.2376 -3.0104 4.0329 H 0 0 0 0 0 0 -4.1566 -2.7165 2.6875 H 0 0 0 0 0 0 -3.3173 -5.6812 5.6230 H 0 0 0 0 0 0 -4.7453 -4.6669 5.7266 H 0 0 0 0 0 0 -4.6840 -5.9730 4.5435 H 0 0 0 0 0 0 0.3926 -0.3674 -2.0275 H 0 0 0 0 0 0 0.2601 2.1025 -1.8634 H 0 0 0 0 0 0 0.9961 3.2578 0.2097 H 0 0 0 0 0 0 1.8726 1.9389 2.1246 H 0 0 0 0 0 0 2.0158 -0.5339 1.9722 H 0 0 0 0 0 0 2.7568 -1.6324 -2.6255 H 0 0 0 0 0 0 3.6683 -1.2723 -1.1791 H 0 0 0 0 0 0 5.8937 -4.9731 -2.2589 H 0 0 0 0 0 0 5.1409 -5.7884 -3.6266 H 0 0 0 0 0 0 5.8685 -4.2011 -3.8326 H 0 0 0 0 0 0 0.3844 -2.7786 0.6255 N 0 3 0 0 0 0 -0.2431 -2.1883 1.1719 H 0 0 0 0 0 0 -3.5048 -4.2575 4.0342 N 0 3 0 0 0 0 -2.9910 -3.5825 4.5881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 16 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 51 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 53 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 53 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 53 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC02275877 > 119.613 > 6.30331e-05 > 1 > ZINC02275877-650 $$$$ ZINC02275936 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.3142 7.6817 2.0795 C 0 0 0 0 0 0 -4.1017 8.1416 0.6515 C 0 0 0 0 0 0 -4.4856 9.4422 0.2703 C 0 0 0 0 0 0 -4.2946 9.8678 -1.0557 C 0 0 0 0 0 0 -3.7145 8.9912 -1.9873 C 0 0 0 0 0 0 -3.2928 7.6719 -1.6327 C 0 0 0 0 0 0 -3.5149 7.2710 -0.2921 C 0 0 0 0 0 0 -2.7402 7.0818 -2.8302 C 0 0 0 0 0 0 -2.8729 7.9830 -3.8580 C 0 0 0 0 0 0 -3.4386 9.1336 -3.3336 N 0 0 0 0 0 0 -3.6251 9.9440 -3.9073 H 0 0 0 0 0 0 -2.5279 7.9079 -5.2801 C 0 0 0 0 0 0 -2.0346 6.8936 -5.7780 O 0 0 0 0 0 0 -2.8092 9.0394 -5.9482 O 0 0 0 0 0 0 -2.5349 9.1091 -7.3370 C 0 0 0 0 0 0 -2.2077 5.7757 -3.0014 N 0 0 0 0 0 0 -1.4488 5.0908 -2.1370 C 0 0 0 0 0 0 -1.1301 5.4747 -1.0137 O 0 0 0 0 0 0 -0.9153 3.7365 -2.5858 C 0 0 0 0 0 0 1.4822 3.6524 -1.9230 C 0 0 0 0 0 0 2.3615 3.5435 -0.6713 C 0 0 0 0 0 0 2.1671 2.2208 0.0484 C 0 0 0 0 0 0 3.1364 1.7879 0.9764 C 0 0 0 0 0 0 2.9563 0.5799 1.6752 C 0 0 0 0 0 0 1.8056 -0.1982 1.4526 C 0 0 0 0 0 0 0.8334 0.2293 0.5289 C 0 0 0 0 0 0 1.0065 1.4385 -0.1779 C 0 0 0 0 0 0 -0.0505 1.8666 -1.1876 C 0 0 0 0 0 0 -3.4288 7.8938 2.6795 H 0 0 0 0 0 0 -5.1637 8.1945 2.5324 H 0 0 0 0 0 0 -4.5111 6.6103 2.1218 H 0 0 0 0 0 0 -4.9326 10.1143 0.9907 H 0 0 0 0 0 0 -4.6004 10.8608 -1.3496 H 0 0 0 0 0 0 -3.2283 6.2801 0.0174 H 0 0 0 0 0 0 -3.0964 8.3501 -7.8833 H 0 0 0 0 0 0 -2.8199 10.0874 -7.7242 H 0 0 0 0 0 0 -1.4716 8.9627 -7.5318 H 0 0 0 0 0 0 -2.2983 5.4108 -3.9411 H 0 0 0 0 0 0 -0.4874 3.7934 -3.5882 H 0 0 0 0 0 0 -1.7618 3.0491 -2.6292 H 0 0 0 0 0 0 1.5356 4.6714 -2.3107 H 0 0 0 0 0 0 1.8551 2.9917 -2.7078 H 0 0 0 0 0 0 3.4122 3.6627 -0.9425 H 0 0 0 0 0 0 2.1287 4.3497 0.0270 H 0 0 0 0 0 0 4.0227 2.3785 1.1655 H 0 0 0 0 0 0 3.7009 0.2500 2.3868 H 0 0 0 0 0 0 1.6718 -1.1256 1.9928 H 0 0 0 0 0 0 -0.0414 -0.3862 0.3693 H 0 0 0 0 0 0 -1.0400 1.7020 -0.7571 H 0 0 0 0 0 0 0.0332 1.2233 -2.0653 H 0 0 0 0 0 0 0.0852 3.2870 -1.5881 N 0 3 2 0 0 0 -0.1584 3.8561 -0.7788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02275936 > 51_R_19_28_20_52 > -4.46881 > 0.000105754 > 1 > 51_R_19_28_20_52 > 51_R_19_28_20_52 > ZINC02275936-651 $$$$ ZINC02280125 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.0208 -2.2668 -2.7901 C 0 0 0 0 0 0 4.4032 -4.0291 -1.1097 C 0 0 0 0 0 0 4.7598 -1.6470 -0.5058 C 0 0 0 0 0 0 4.1144 -0.3622 -0.2277 N 0 0 0 0 0 0 4.7917 0.8374 0.0732 C 0 0 0 0 0 0 6.1765 1.0915 0.1367 C 0 0 0 0 0 0 6.5899 2.4027 0.4649 C 0 0 0 0 0 0 5.6399 3.4216 0.7218 C 0 0 0 0 0 0 4.2552 3.1482 0.6579 C 0 0 0 0 0 0 3.8590 1.8395 0.3311 C 0 0 0 0 0 0 2.5337 1.2601 0.1972 C 0 0 0 0 0 0 1.4126 1.8793 0.3438 N 0 0 0 0 0 0 0.2378 1.2104 0.1828 N 0 0 0 0 0 0 -0.9684 1.7930 0.2082 C 0 0 0 0 0 0 -1.1324 3.0049 0.3288 O 0 0 0 0 0 0 -2.1269 0.8660 -0.0216 C 0 0 0 0 0 0 -2.1362 -0.4435 0.5126 C 0 0 0 0 0 0 -3.2391 -1.2950 0.2990 C 0 0 0 0 0 0 -4.3563 -0.8488 -0.4493 C 0 0 0 0 0 0 -4.3459 0.4602 -0.9684 C 0 0 0 0 0 0 -3.2478 1.3145 -0.7509 C 0 0 0 0 0 0 -5.4720 -1.6129 -0.7092 O 0 0 0 0 0 0 -5.5728 -2.8881 -0.0931 C 0 0 0 0 0 0 2.7830 -0.1699 -0.1527 C 0 0 0 0 0 0 1.9298 -1.0416 -0.3547 O 0 0 0 0 0 0 5.0255 -2.3332 -3.2111 H 0 0 0 0 0 0 3.3714 -2.9351 -3.3580 H 0 0 0 0 0 0 3.6548 -1.2508 -2.9472 H 0 0 0 0 0 0 4.2782 -4.2980 -0.0594 H 0 0 0 0 0 0 3.7813 -4.7105 -1.6931 H 0 0 0 0 0 0 5.4450 -4.2039 -1.3841 H 0 0 0 0 0 0 5.7439 -1.4813 -0.9466 H 0 0 0 0 0 0 4.9442 -2.0963 0.4719 H 0 0 0 0 0 0 6.9184 0.3293 -0.0517 H 0 0 0 0 0 0 7.6446 2.6361 0.5233 H 0 0 0 0 0 0 5.9767 4.4188 0.9720 H 0 0 0 0 0 0 3.5229 3.9198 0.8558 H 0 0 0 0 0 0 0.3038 0.2170 -0.0008 H 0 0 0 0 0 0 -1.3087 -0.8018 1.1068 H 0 0 0 0 0 0 -3.2104 -2.2856 0.7261 H 0 0 0 0 0 0 -5.1969 0.8155 -1.5317 H 0 0 0 0 0 0 -3.2676 2.3211 -1.1462 H 0 0 0 0 0 0 -4.7884 -3.5614 -0.4406 H 0 0 0 0 0 0 -5.5293 -2.8107 0.9942 H 0 0 0 0 0 0 -6.5313 -3.3376 -0.3528 H 0 0 0 0 0 0 4.0114 -2.6200 -1.3497 N 0 3 0 0 0 0 3.0440 -2.5229 -1.0435 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 46 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 46 1 0 0 0 4 24 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02280125 > 70.4633 > 7.5193e-05 > 1 > ZINC02280125-652 $$$$ ZINC02281108 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.2813 4.1703 -3.5288 C 0 0 0 0 0 0 6.7256 4.2870 -2.0629 C 0 0 0 0 0 0 7.1357 1.9282 -1.4117 C 0 0 0 0 0 0 6.3691 0.6225 -1.1465 C 0 0 0 0 0 0 6.0453 3.4842 0.1835 C 0 0 0 0 0 0 4.6443 4.0777 0.3878 C 0 0 0 0 0 0 3.7139 3.0870 -0.0415 O 0 0 0 0 0 0 2.3717 3.4157 -0.0016 C 0 0 0 0 0 0 1.3879 2.4176 -0.1779 C 0 0 0 0 0 0 1.7272 1.0590 -0.3762 C 0 0 0 0 0 0 0.7081 0.1016 -0.5570 C 0 0 0 0 0 0 -0.6435 0.4979 -0.5459 C 0 0 0 0 0 0 -0.9836 1.8508 -0.3458 C 0 0 0 0 0 0 0.0298 2.8204 -0.1512 C 0 0 0 0 0 0 -0.2379 4.1987 0.0614 C 0 0 0 0 0 0 0.7676 5.0985 0.2069 N 0 0 0 0 0 0 2.0469 4.7181 0.1761 N 0 0 0 0 0 0 -1.5941 4.7742 0.1505 C 0 0 0 0 0 0 -2.0156 5.7691 -0.7580 C 0 0 0 0 0 0 -3.3093 6.3220 -0.6815 C 0 0 0 0 0 0 -4.2137 5.8894 0.3184 C 0 0 0 0 0 0 -3.7914 4.9041 1.2308 C 0 0 0 0 0 0 -2.4972 4.3553 1.1517 C 0 0 0 0 0 0 -5.4954 6.3694 0.4689 O 0 0 0 0 0 0 -5.9405 7.3854 -0.4181 C 0 0 0 0 0 0 5.1958 4.1059 -3.6170 H 0 0 0 0 0 0 6.5958 5.0501 -4.0929 H 0 0 0 0 0 0 6.7118 3.3032 -4.0302 H 0 0 0 0 0 0 6.3107 5.2159 -1.6687 H 0 0 0 0 0 0 7.8104 4.3944 -1.9967 H 0 0 0 0 0 0 7.5241 1.8806 -2.4300 H 0 0 0 0 0 0 8.0106 2.0003 -0.7623 H 0 0 0 0 0 0 5.5132 0.5159 -1.8142 H 0 0 0 0 0 0 7.0167 -0.2396 -1.3151 H 0 0 0 0 0 0 6.0062 0.5492 -0.1211 H 0 0 0 0 0 0 6.8130 4.1777 0.5322 H 0 0 0 0 0 0 6.1290 2.6047 0.8228 H 0 0 0 0 0 0 4.5442 5.0032 -0.1821 H 0 0 0 0 0 0 4.4828 4.3159 1.4410 H 0 0 0 0 0 0 2.7584 0.7446 -0.3803 H 0 0 0 0 0 0 0.9563 -0.9409 -0.7055 H 0 0 0 0 0 0 -1.4220 -0.2397 -0.6906 H 0 0 0 0 0 0 -2.0263 2.1372 -0.3487 H 0 0 0 0 0 0 -1.3347 6.1149 -1.5223 H 0 0 0 0 0 0 -3.5828 7.0792 -1.4003 H 0 0 0 0 0 0 -4.4704 4.5716 2.0027 H 0 0 0 0 0 0 -2.1955 3.6072 1.8703 H 0 0 0 0 0 0 -5.3258 8.2830 -0.3372 H 0 0 0 0 0 0 -5.9419 7.0393 -1.4524 H 0 0 0 0 0 0 -6.9631 7.6630 -0.1627 H 0 0 0 0 0 0 6.2716 3.1284 -1.2451 N 0 3 0 0 0 0 5.3585 2.8710 -1.6003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02281108 > 78.2339 > 8.99495e-05 > 1 > ZINC02281108-653 $$$$ ZINC02282744 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -10.9719 3.9914 -1.3003 C 0 0 0 0 0 0 -10.4616 4.6524 -0.0062 C 0 0 0 0 0 0 -10.8570 3.7636 1.1973 C 0 0 0 0 0 0 -10.2064 4.2297 2.5104 C 0 0 0 0 0 0 -8.6840 4.3702 2.3573 C 0 0 0 0 0 0 -8.9185 4.7712 -0.0719 C 0 0 0 0 0 0 -6.9243 5.6604 1.1423 C 0 0 0 0 0 0 -5.9354 4.5008 0.8591 C 0 0 0 0 0 0 -4.4896 4.9968 0.7802 C 0 0 0 0 0 0 -4.2526 6.1768 1.0165 O 0 0 0 0 0 0 -3.5658 4.0909 0.4310 N 0 0 0 0 0 0 -2.1756 4.3044 0.2279 C 0 0 0 0 0 0 -1.2836 5.1596 0.9772 C 0 0 0 0 0 0 -1.3831 6.0441 2.0795 C 0 0 0 0 0 0 -0.2594 6.7436 2.5665 C 0 0 0 0 0 0 1.0012 6.5716 1.9653 C 0 0 0 0 0 0 1.1405 5.6906 0.8781 C 0 0 0 0 0 0 0.0154 4.9956 0.4017 C 0 0 0 0 0 0 -0.1282 4.0683 -0.6122 N 0 0 0 0 0 0 0.5988 3.7151 -1.2178 H 0 0 0 0 0 0 -1.4373 3.6256 -0.7106 C 0 0 0 0 0 0 -1.8022 2.6101 -1.7020 C 0 0 0 0 0 0 -2.9495 2.1683 -1.7960 O 0 0 0 0 0 0 -0.7638 2.2289 -2.4664 O 0 0 0 0 0 0 -0.9667 1.2481 -3.4689 C 0 0 0 0 0 0 -11.1123 6.0493 0.1022 C 0 0 0 0 0 0 -12.0578 3.8811 -1.2904 H 0 0 0 0 0 0 -10.7178 4.5801 -2.1833 H 0 0 0 0 0 0 -10.5511 2.9949 -1.4433 H 0 0 0 0 0 0 -10.5568 2.7312 1.0068 H 0 0 0 0 0 0 -11.9427 3.7361 1.3118 H 0 0 0 0 0 0 -10.4336 3.5158 3.3044 H 0 0 0 0 0 0 -10.6440 5.1755 2.8331 H 0 0 0 0 0 0 -8.2377 3.3856 2.2077 H 0 0 0 0 0 0 -8.2615 4.7716 3.2804 H 0 0 0 0 0 0 -8.6339 5.4453 -0.8824 H 0 0 0 0 0 0 -8.4834 3.7992 -0.3115 H 0 0 0 0 0 0 -6.6556 6.1499 2.0811 H 0 0 0 0 0 0 -6.8177 6.4286 0.3731 H 0 0 0 0 0 0 -6.1699 4.0097 -0.0855 H 0 0 0 0 0 0 -5.9831 3.7446 1.6428 H 0 0 0 0 0 0 -3.8974 3.1850 0.1302 H 0 0 0 0 0 0 -2.3376 6.1946 2.5566 H 0 0 0 0 0 0 -0.3652 7.4188 3.4047 H 0 0 0 0 0 0 1.8596 7.1115 2.3416 H 0 0 0 0 0 0 2.1086 5.5495 0.4214 H 0 0 0 0 0 0 -0.0318 1.0542 -3.9947 H 0 0 0 0 0 0 -1.3122 0.3104 -3.0316 H 0 0 0 0 0 0 -1.7044 1.5844 -4.1987 H 0 0 0 0 0 0 -10.8086 6.5993 0.9921 H 0 0 0 0 0 0 -10.8692 6.6716 -0.7609 H 0 0 0 0 0 0 -12.2007 5.9722 0.1362 H 0 0 0 0 0 0 -8.3555 5.2610 1.2142 N 0 3 2 0 0 0 -8.8543 6.1217 1.3968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 53 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02282744 > 53_S_6_7_5_54 > 32.7495 > 9.06084e-05 > 1 > 53_S_6_7_5_54 > 53_S_6_7_5_54 > ZINC02282744-654 $$$$ ZINC02292216 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.2761 1.5006 0.1749 C 0 0 0 0 0 0 -0.1537 0.0079 0.0787 C 0 0 0 0 0 0 -0.0849 -0.8011 -1.0367 C 0 0 0 0 0 0 -0.0026 -2.1506 -0.5496 C 0 0 0 0 0 0 0.0744 -3.4217 -1.1675 C 0 0 0 0 0 0 0.1405 -4.6130 -0.4202 C 0 0 0 0 0 0 0.1321 -4.5435 0.9936 C 0 0 0 0 0 0 0.0587 -3.2944 1.6367 C 0 0 0 0 0 0 -0.0072 -2.1154 0.8725 C 0 0 0 0 0 0 -0.0874 -0.7777 1.2294 N 0 0 0 0 0 0 -0.1103 -0.2756 2.5943 C 0 0 0 0 0 0 0.2084 -5.7828 -1.1411 O 0 0 0 0 0 0 0.3095 -7.0069 -0.4257 C 0 0 0 0 0 0 -0.1140 -0.4182 -2.4897 C 0 0 1 0 0 0 0.3152 -1.2247 -3.0862 H 0 0 0 0 0 0 -1.5243 -0.0727 -2.9900 C 0 0 0 0 0 0 -2.4802 1.5696 -4.5852 C 0 0 0 0 0 0 -2.2158 2.3152 -5.9034 C 0 0 0 0 0 0 -1.9771 1.4001 -7.0220 N 0 0 0 0 0 0 -1.0039 0.3363 -6.7673 C 0 0 0 0 0 0 -1.2843 -0.4005 -5.4468 C 0 0 0 0 0 0 -2.3782 1.6981 -8.2875 C 0 0 0 0 0 0 -2.8177 0.6599 -9.1420 C 0 0 0 0 0 0 -3.2419 0.9368 -10.4562 C 0 0 0 0 0 0 -3.2310 2.2587 -10.9370 C 0 0 0 0 0 0 -2.7949 3.3020 -10.1001 C 0 0 0 0 0 0 -2.3704 3.0295 -8.7858 C 0 0 0 0 0 0 -1.9364 4.0579 -8.0161 F 0 0 0 0 0 0 0.6970 0.7266 -2.6687 O 0 0 0 0 0 0 0.6846 1.9506 0.4273 H 0 0 0 0 0 0 -0.6168 1.9465 -0.7579 H 0 0 0 0 0 0 -0.9919 1.7893 0.9452 H 0 0 0 0 0 0 0.0886 -3.5049 -2.2418 H 0 0 0 0 0 0 0.1811 -5.4326 1.6055 H 0 0 0 0 0 0 0.0516 -3.2490 2.7150 H 0 0 0 0 0 0 -1.1327 -0.0244 2.8779 H 0 0 0 0 0 0 0.2728 -1.0245 3.2874 H 0 0 0 0 0 0 0.5162 0.6124 2.6821 H 0 0 0 0 0 0 1.2091 -7.0360 0.1908 H 0 0 0 0 0 0 -0.5657 -7.1748 0.2035 H 0 0 0 0 0 0 0.3692 -7.8340 -1.1331 H 0 0 0 0 0 0 -2.1715 -0.9516 -3.0071 H 0 0 0 0 0 0 -1.9781 0.6283 -2.2873 H 0 0 0 0 0 0 -3.4540 1.0779 -4.6275 H 0 0 0 0 0 0 -2.5255 2.2943 -3.7704 H 0 0 0 0 0 0 -1.3513 2.9737 -5.7975 H 0 0 0 0 0 0 -3.0697 2.9610 -6.1196 H 0 0 0 0 0 0 -0.0103 0.7879 -6.7370 H 0 0 0 0 0 0 -0.9724 -0.3830 -7.5869 H 0 0 0 0 0 0 -0.4753 -1.1058 -5.2545 H 0 0 0 0 0 0 -2.1990 -0.9887 -5.5419 H 0 0 0 0 0 0 -2.8541 -0.3619 -8.7965 H 0 0 0 0 0 0 -3.5801 0.1343 -11.0970 H 0 0 0 0 0 0 -3.5557 2.4733 -11.9459 H 0 0 0 0 0 0 -2.7794 4.3184 -10.4657 H 0 0 0 0 0 0 1.5206 0.5806 -2.2124 H 0 0 0 0 0 0 -1.4259 0.5605 -4.3248 N 0 3 0 0 0 0 -0.5494 1.0702 -4.2550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 29 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 57 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02292216 > 14_S_29_16_3_15 > 45.9044 > 0.00012737 > 1 > 14_S_29_16_3_15 > 14_S_29_16_3_15 > ZINC02292216-655 $$$$ ZINC02294430 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.2263 1.5193 0.1744 C 0 0 0 0 0 0 -0.1442 0.0237 0.0792 C 0 0 0 0 0 0 -0.0713 -0.7862 -1.0352 C 0 0 0 0 0 0 -0.0394 -2.1378 -0.5479 C 0 0 0 0 0 0 0.0165 -3.4102 -1.1654 C 0 0 0 0 0 0 0.0305 -4.6034 -0.4182 C 0 0 0 0 0 0 -0.0104 -4.5344 0.9951 C 0 0 0 0 0 0 -0.0640 -3.2841 1.6378 C 0 0 0 0 0 0 -0.0777 -2.1034 0.8737 C 0 0 0 0 0 0 -0.1285 -0.7641 1.2302 N 0 0 0 0 0 0 -0.1705 -0.2624 2.5948 C 0 0 0 0 0 0 0.0829 -5.7742 -1.1387 O 0 0 0 0 0 0 0.1294 -7.0012 -0.4226 C 0 0 0 0 0 0 -0.0538 -0.4018 -2.4880 C 0 0 1 0 0 0 0.3659 -1.2204 -3.0749 H 0 0 0 0 0 0 -1.4407 -0.0152 -3.0224 C 0 0 0 0 0 0 -2.3023 1.6622 -4.6359 C 0 0 0 0 0 0 -1.9841 2.3890 -5.9526 C 0 0 0 0 0 0 -1.7957 1.4473 -7.0572 N 0 0 0 0 0 0 -0.8413 0.3695 -6.7955 C 0 0 0 0 0 0 -1.1509 -0.3519 -5.4721 C 0 0 0 0 0 0 -2.3328 1.6558 -8.2857 C 0 0 0 0 0 0 -1.5843 1.3898 -9.4563 C 0 0 0 0 0 0 -2.1430 1.6047 -10.7311 C 0 0 0 0 0 0 -3.4591 2.0862 -10.8529 C 0 0 0 0 0 0 -4.2146 2.3529 -9.6967 C 0 0 0 0 0 0 -3.6550 2.1398 -8.4219 C 0 0 0 0 0 0 0.7945 0.7190 -2.6457 O 0 0 0 0 0 0 0.7401 1.9413 0.4519 H 0 0 0 0 0 0 -0.5304 1.9753 -0.7660 H 0 0 0 0 0 0 -0.9529 1.8276 0.9269 H 0 0 0 0 0 0 0.0542 -3.4934 -2.2391 H 0 0 0 0 0 0 -0.0016 -5.4249 1.6068 H 0 0 0 0 0 0 -0.0961 -3.2392 2.7157 H 0 0 0 0 0 0 -1.1920 0.0178 2.8536 H 0 0 0 0 0 0 0.1737 -1.0224 3.2961 H 0 0 0 0 0 0 0.4788 0.6072 2.6992 H 0 0 0 0 0 0 0.1821 -7.8293 -1.1295 H 0 0 0 0 0 0 1.0119 -7.0576 0.2161 H 0 0 0 0 0 0 -0.7659 -7.1434 0.1841 H 0 0 0 0 0 0 -2.1126 -0.8749 -3.0566 H 0 0 0 0 0 0 -1.8913 0.6985 -2.3305 H 0 0 0 0 0 0 -3.2938 1.2090 -4.6927 H 0 0 0 0 0 0 -2.3311 2.3914 -3.8243 H 0 0 0 0 0 0 -1.0666 2.9706 -5.8441 H 0 0 0 0 0 0 -2.7637 3.1203 -6.1699 H 0 0 0 0 0 0 0.1669 0.7875 -6.7782 H 0 0 0 0 0 0 -0.8581 -0.3643 -7.6038 H 0 0 0 0 0 0 -0.3605 -1.0743 -5.2664 H 0 0 0 0 0 0 -2.0770 -0.9207 -5.5768 H 0 0 0 0 0 0 -0.5659 1.0364 -9.3984 H 0 0 0 0 0 0 -1.5595 1.4042 -11.6184 H 0 0 0 0 0 0 -3.8879 2.2514 -11.8318 H 0 0 0 0 0 0 -5.2270 2.7194 -9.7894 H 0 0 0 0 0 0 -4.2687 2.3377 -7.5567 H 0 0 0 0 0 0 1.6021 0.5475 -2.1701 H 0 0 0 0 0 0 -1.2899 0.6150 -4.3537 N 0 3 0 0 0 0 -0.3979 1.0930 -4.2617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 57 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02294430 > 14_S_28_16_3_15 > 35.1911 > 4.89422e-05 > 1 > 14_S_28_16_3_15 > 14_S_28_16_3_15 > ZINC02294430-656 $$$$ ZINC02294431 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.4367 7.9893 -2.4203 C 0 0 0 0 0 0 0.9873 8.3599 -2.3003 C 0 0 0 0 0 0 -0.1287 7.5503 -2.2505 C 0 0 0 0 0 0 -1.2565 8.4294 -2.1072 C 0 0 0 0 0 0 -2.6530 8.2339 -1.9847 C 0 0 0 0 0 0 -3.5491 9.3111 -1.8480 C 0 0 0 0 0 0 -3.0436 10.6332 -1.8339 C 0 0 0 0 0 0 -1.6605 10.8595 -1.9560 C 0 0 0 0 0 0 -0.7813 9.7701 -2.0912 C 0 0 0 0 0 0 0.5972 9.6969 -2.2245 N 0 0 0 0 0 0 1.4957 10.8401 -2.2667 C 0 0 0 0 0 0 -4.8811 8.9863 -1.7342 O 0 0 0 0 0 0 -5.8231 10.0452 -1.6257 C 0 0 0 0 0 0 -0.2161 6.0508 -2.3014 C 0 0 2 0 0 0 -1.2232 5.7560 -2.6005 H 0 0 0 0 0 0 0.1656 5.3828 -0.9723 C 0 0 0 0 0 0 1.3629 3.3078 -0.3246 C 0 0 0 0 0 0 1.5988 1.8352 -0.7045 C 0 0 0 0 0 0 0.3437 1.0851 -0.7664 N 0 0 0 0 0 0 -0.7052 1.6999 -1.5811 C 0 0 0 0 0 0 -0.9452 3.1645 -1.1812 C 0 0 0 0 0 0 0.2214 -0.1642 -0.2513 C 0 0 0 0 0 0 1.3138 -1.0630 -0.2680 C 0 0 0 0 0 0 1.1866 -2.3590 0.2684 C 0 0 0 0 0 0 -0.0341 -2.7732 0.8314 C 0 0 0 0 0 0 -1.1274 -1.8884 0.8560 C 0 0 0 0 0 0 -1.0006 -0.5930 0.3178 C 0 0 0 0 0 0 0.6802 5.5820 -3.2901 O 0 0 0 0 0 0 2.7932 8.1527 -3.4378 H 0 0 0 0 0 0 3.0541 8.5889 -1.7506 H 0 0 0 0 0 0 2.6167 6.9457 -2.1687 H 0 0 0 0 0 0 -3.0668 7.2390 -1.9980 H 0 0 0 0 0 0 -3.6956 11.4885 -1.7309 H 0 0 0 0 0 0 -1.2821 11.8703 -1.9433 H 0 0 0 0 0 0 1.9734 10.9699 -1.2952 H 0 0 0 0 0 0 2.2621 10.6919 -3.0278 H 0 0 0 0 0 0 0.9503 11.7505 -2.5146 H 0 0 0 0 0 0 -5.6532 10.6398 -0.7271 H 0 0 0 0 0 0 -5.7948 10.6960 -2.5008 H 0 0 0 0 0 0 -6.8280 9.6283 -1.5587 H 0 0 0 0 0 0 -0.5666 5.5946 -0.1908 H 0 0 0 0 0 0 1.1106 5.8081 -0.6302 H 0 0 0 0 0 0 1.0493 3.3720 0.7191 H 0 0 0 0 0 0 2.3049 3.8527 -0.4069 H 0 0 0 0 0 0 2.2770 1.3917 0.0273 H 0 0 0 0 0 0 2.0992 1.7644 -1.6721 H 0 0 0 0 0 0 -0.3978 1.6449 -2.6271 H 0 0 0 0 0 0 -1.6413 1.1427 -1.5266 H 0 0 0 0 0 0 -1.3904 3.2045 -0.1852 H 0 0 0 0 0 0 -1.6675 3.6074 -1.8676 H 0 0 0 0 0 0 2.2590 -0.7832 -0.7082 H 0 0 0 0 0 0 2.0260 -3.0393 0.2441 H 0 0 0 0 0 0 -0.1317 -3.7685 1.2430 H 0 0 0 0 0 0 -2.0644 -2.2046 1.2917 H 0 0 0 0 0 0 -1.8538 0.0655 0.3695 H 0 0 0 0 0 0 0.5588 6.1105 -4.0736 H 0 0 0 0 0 0 0.3286 3.9273 -1.1895 N 0 3 0 0 0 0 0.6887 3.8941 -2.1391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 57 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02294431 > 14_R_28_16_3_15 > 35.1859 > 8.15444e-05 > 1 > 14_R_28_16_3_15 > 14_R_28_16_3_15 > ZINC02294431-657 $$$$ ZINC02296728 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.9905 3.4622 -7.5256 C 0 0 0 0 0 0 -0.0255 3.1930 -6.5688 O 0 0 0 0 0 0 0.2865 3.3258 -5.2353 C 0 0 0 0 0 0 1.5673 3.6805 -4.7444 C 0 0 0 0 0 0 1.7871 3.7894 -3.3587 C 0 0 0 0 0 0 0.7299 3.5428 -2.4698 C 0 0 0 0 0 0 -0.5710 3.1839 -2.9250 C 0 0 0 0 0 0 -0.7596 3.0851 -4.3231 C 0 0 0 0 0 0 -1.4186 2.9965 -1.7748 C 0 0 0 0 0 0 -0.6319 3.2376 -0.6730 C 0 0 0 0 0 0 0.6463 3.5657 -1.0943 N 0 0 0 0 0 0 1.4071 3.7934 -0.4668 H 0 0 0 0 0 0 -2.8629 2.5957 -1.8012 C 0 0 1 0 0 0 -3.3668 3.1021 -2.6264 H 0 0 0 0 0 0 -3.0429 1.0734 -1.8957 C 0 0 0 0 0 0 -4.6265 -0.5950 -0.9713 C 0 0 0 0 0 0 -6.0878 -0.8272 -0.5525 C 0 0 0 0 0 0 -7.0538 -0.6768 -1.7454 C 0 0 0 0 0 0 -6.8286 0.6933 -2.4090 C 0 0 0 0 0 0 -5.3540 0.8958 -2.8002 C 0 0 0 0 0 0 -8.5316 -0.8780 -1.3480 C 0 0 0 0 0 0 -8.7946 -2.2367 -0.7252 C 0 0 0 0 0 0 -8.8298 -3.3906 -1.5366 C 0 0 0 0 0 0 -9.0635 -4.6540 -0.9601 C 0 0 0 0 0 0 -9.2646 -4.7688 0.4288 C 0 0 0 0 0 0 -9.2349 -3.6192 1.2411 C 0 0 0 0 0 0 -9.0015 -2.3550 0.6660 C 0 0 0 0 0 0 -3.4555 3.0119 -0.5853 O 0 0 0 0 0 0 0.5852 3.3300 -8.5287 H 0 0 0 0 0 0 1.3492 4.4896 -7.4488 H 0 0 0 0 0 0 1.8319 2.7764 -7.4179 H 0 0 0 0 0 0 2.3956 3.8742 -5.4105 H 0 0 0 0 0 0 2.7650 4.0610 -2.9899 H 0 0 0 0 0 0 -1.7257 2.8258 -4.7234 H 0 0 0 0 0 0 -0.8777 3.2000 0.3812 H 0 0 0 0 0 0 -2.7100 0.6866 -2.8608 H 0 0 0 0 0 0 -2.4041 0.6095 -1.1412 H 0 0 0 0 0 0 -4.3018 -1.3859 -1.6504 H 0 0 0 0 0 0 -3.9913 -0.6597 -0.0859 H 0 0 0 0 0 0 -6.3652 -0.1311 0.2411 H 0 0 0 0 0 0 -6.1757 -1.8255 -0.1194 H 0 0 0 0 0 0 -6.8073 -1.4494 -2.4767 H 0 0 0 0 0 0 -7.1469 1.4909 -1.7350 H 0 0 0 0 0 0 -7.4566 0.7817 -3.2977 H 0 0 0 0 0 0 -5.2363 1.8902 -3.2322 H 0 0 0 0 0 0 -5.0754 0.1824 -3.5784 H 0 0 0 0 0 0 -8.8503 -0.0978 -0.6549 H 0 0 0 0 0 0 -9.1741 -0.7786 -2.2246 H 0 0 0 0 0 0 -8.6844 -3.3148 -2.6046 H 0 0 0 0 0 0 -9.0957 -5.5367 -1.5830 H 0 0 0 0 0 0 -9.4497 -5.7380 0.8700 H 0 0 0 0 0 0 -9.3982 -3.7087 2.3058 H 0 0 0 0 0 0 -8.9871 -1.4809 1.3010 H 0 0 0 0 0 0 -3.2609 3.9365 -0.4654 H 0 0 0 0 0 0 -4.4581 0.7287 -1.6248 N 0 3 0 0 0 0 -4.7037 1.4384 -0.9385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02296728 > 13_S_28_15_9_14 > 29.4456 > 6.86994e-05 > 1 > 13_S_28_15_9_14 > 13_S_28_15_9_14 > ZINC02296728-658 $$$$ ZINC02298539 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.8106 -0.5638 -2.9668 C 0 0 0 0 0 0 -3.6235 0.9179 -3.0376 C 0 0 0 0 0 0 -3.0033 1.7739 -2.1565 C 0 0 0 0 0 0 -3.1220 3.0981 -2.7228 C 0 0 0 0 0 0 -2.7142 4.3948 -2.3244 C 0 0 0 0 0 0 -2.9799 5.5239 -3.1260 C 0 0 0 0 0 0 -3.6638 5.3830 -4.3482 C 0 0 0 0 0 0 -4.0865 4.1090 -4.7686 C 0 0 0 0 0 0 -3.8174 2.9910 -3.9621 C 0 0 0 0 0 0 -4.1038 1.6516 -4.1091 N 0 0 0 0 0 0 -4.6061 1.2509 -4.8898 H 0 0 0 0 0 0 -2.3236 1.3833 -0.8765 C 0 0 1 0 0 0 -2.6104 0.3693 -0.5939 H 0 0 0 0 0 0 -0.7953 1.5174 -0.9559 C 0 0 0 0 0 0 0.9989 2.2530 0.5928 C 0 0 0 0 0 0 1.4557 2.2459 2.0623 C 0 0 0 0 0 0 1.5770 0.8790 2.5582 N 0 0 0 0 0 0 0.3887 0.0481 2.3828 C 0 0 0 0 0 0 -0.0698 0.0446 0.9151 C 0 0 0 0 0 0 2.7398 0.4027 3.0666 C 0 0 0 0 0 0 3.3798 1.1340 4.0913 C 0 0 0 0 0 0 4.5838 0.6775 4.6554 C 0 0 0 0 0 0 5.1624 -0.5162 4.1937 C 0 0 0 0 0 0 4.5408 -1.2486 3.1657 C 0 0 0 0 0 0 3.3264 -0.8003 2.5844 C 0 0 0 0 0 0 2.7005 -1.4652 1.5452 O 0 0 0 0 0 0 3.2645 -2.6874 1.0883 C 0 0 0 0 0 0 -2.7666 2.2675 0.1345 O 0 0 0 0 0 0 -4.4180 -0.8390 -2.1038 H 0 0 0 0 0 0 -4.3130 -0.9467 -3.8562 H 0 0 0 0 0 0 -2.8521 -1.0768 -2.8853 H 0 0 0 0 0 0 -2.2038 4.5307 -1.3840 H 0 0 0 0 0 0 -2.6658 6.5075 -2.8024 H 0 0 0 0 0 0 -3.8686 6.2524 -4.9592 H 0 0 0 0 0 0 -4.6160 3.9996 -5.7037 H 0 0 0 0 0 0 -0.5560 2.4916 -1.3863 H 0 0 0 0 0 0 -0.3593 0.7720 -1.6235 H 0 0 0 0 0 0 1.7968 1.8616 -0.0413 H 0 0 0 0 0 0 0.8188 3.2826 0.2790 H 0 0 0 0 0 0 0.7458 2.7888 2.6889 H 0 0 0 0 0 0 2.4083 2.7729 2.1480 H 0 0 0 0 0 0 -0.4032 0.4387 3.0242 H 0 0 0 0 0 0 0.5702 -0.9717 2.7277 H 0 0 0 0 0 0 -1.0074 -0.5058 0.8362 H 0 0 0 0 0 0 0.6590 -0.4861 0.3004 H 0 0 0 0 0 0 2.9413 2.0457 4.4693 H 0 0 0 0 0 0 5.0605 1.2401 5.4458 H 0 0 0 0 0 0 6.0877 -0.8703 4.6268 H 0 0 0 0 0 0 5.0286 -2.1534 2.8379 H 0 0 0 0 0 0 4.2638 -2.5375 0.6771 H 0 0 0 0 0 0 3.3086 -3.4310 1.8855 H 0 0 0 0 0 0 2.6418 -3.0970 0.2931 H 0 0 0 0 0 0 -3.7113 2.3622 0.0516 H 0 0 0 0 0 0 -0.2258 1.4324 0.4076 N 0 3 0 0 0 0 -0.9524 1.8700 0.9666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 28 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02298539 > 12_S_28_14_3_13 > 41.1913 > 6.66003e-05 > 1 > 12_S_28_14_3_13 > 12_S_28_14_3_13 > ZINC02298539-659 $$$$ ZINC02298857 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.9647 0.4700 -1.1913 C 0 0 0 0 0 0 -1.1217 1.7494 -0.5267 N 0 0 0 0 0 0 -2.1067 2.6842 -0.8084 C 0 0 0 0 0 0 -1.9720 3.7781 0.0139 C 0 0 0 0 0 0 -0.8103 3.5238 0.8235 C 0 0 0 0 0 0 -0.3030 2.2361 0.4785 C 0 0 0 0 0 0 0.8220 1.6878 1.1178 C 0 0 0 0 0 0 1.4800 2.4214 2.1208 C 0 0 0 0 0 0 1.0084 3.6995 2.4728 C 0 0 0 0 0 0 -0.1213 4.2446 1.8303 C 0 0 0 0 0 0 -2.8450 5.0059 0.0557 C 0 0 1 0 0 0 -2.2229 5.8375 0.3933 H 0 0 0 0 0 0 -3.3508 5.4133 -1.3549 C 0 0 0 0 0 0 -3.7899 6.8188 -1.4678 N 0 0 0 0 0 0 -4.8545 7.3427 -0.8544 C 0 0 0 0 0 0 -5.5337 6.7400 -0.0204 O 0 0 0 0 0 0 -5.0939 8.7945 -1.2531 C 0 0 2 0 0 0 -4.9540 9.4177 -0.3686 H 0 0 0 0 0 0 -6.5227 9.0352 -1.7992 C 0 0 0 0 0 0 -6.5679 10.1859 -2.7825 C 0 0 0 0 0 0 -5.5555 10.4275 -3.6274 C 0 0 0 0 0 0 -4.3119 9.5633 -3.6450 C 0 0 0 0 0 0 -3.9264 9.0644 -2.2304 C 0 0 2 0 0 0 -3.2582 9.7995 -1.7790 H 0 0 0 0 0 0 -3.1946 7.7248 -2.2573 C 0 0 0 0 0 0 -2.1817 7.5291 -2.9212 O 0 0 0 0 0 0 -4.7425 3.5813 0.9177 C 0 0 0 0 0 0 -3.5579 5.1001 2.4429 C 0 0 0 0 0 0 -1.0240 -0.3360 -0.4588 H 0 0 0 0 0 0 -1.7428 0.3244 -1.9410 H 0 0 0 0 0 0 0.0087 0.4288 -1.6822 H 0 0 0 0 0 0 -2.8307 2.4795 -1.5865 H 0 0 0 0 0 0 1.1853 0.7107 0.8350 H 0 0 0 0 0 0 2.3512 2.0086 2.6128 H 0 0 0 0 0 0 1.5282 4.2646 3.2357 H 0 0 0 0 0 0 -0.4411 5.2342 2.1148 H 0 0 0 0 0 0 -2.5348 5.2453 -2.0620 H 0 0 0 0 0 0 -4.1501 4.7586 -1.7027 H 0 0 0 0 0 0 -6.9237 8.1505 -2.2973 H 0 0 0 0 0 0 -7.1969 9.2563 -0.9704 H 0 0 0 0 0 0 -7.4719 10.7790 -2.8263 H 0 0 0 0 0 0 -5.6297 11.2180 -4.3627 H 0 0 0 0 0 0 -3.4865 10.1433 -4.0609 H 0 0 0 0 0 0 -4.4831 8.7358 -4.3360 H 0 0 0 0 0 0 -4.1644 2.7121 1.2362 H 0 0 0 0 0 0 -5.6366 3.6281 1.5409 H 0 0 0 0 0 0 -5.0759 3.4123 -0.1060 H 0 0 0 0 0 0 -3.0713 6.0713 2.5417 H 0 0 0 0 0 0 -4.4294 5.1072 3.0994 H 0 0 0 0 0 0 -2.8714 4.3346 2.8084 H 0 0 0 0 0 0 -3.9608 4.8389 1.0401 N 0 3 0 0 0 0 -4.6246 5.5788 0.8012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 51 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 51 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02298857 > 11_S_51_13_4_12 > 17_R_15_23_19_18 > 23_S_25_17_22_24 > 29.9142 > 0.00010069 > 1 > 11_S_51_13_4_12 > 17_R_15_23_19_18 > 23_S_25_17_22_24 > 11_S_51_13_4_12 > 17_R_15_23_19_18 > 23_S_25_17_22_24 > ZINC02298857-660 $$$$ ZINC02298955 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.3534 -2.3606 -1.4088 C 0 0 0 0 0 0 0.8883 -1.7592 -1.0694 O 0 0 0 0 0 0 0.8870 -0.4423 -0.6701 C 0 0 0 0 0 0 -0.2740 0.3643 -0.5825 C 0 0 0 0 0 0 -0.1727 1.7033 -0.1629 C 0 0 0 0 0 0 1.0848 2.2311 0.1666 C 0 0 0 0 0 0 2.2765 1.4548 0.0917 C 0 0 0 0 0 0 2.1379 0.1121 -0.3333 C 0 0 0 0 0 0 3.3842 2.2895 0.4915 C 0 0 0 0 0 0 2.8496 3.5223 0.7969 C 0 0 0 0 0 0 1.4794 3.4789 0.5987 N 0 0 0 0 0 0 0.8525 4.2584 0.7555 H 0 0 0 0 0 0 4.7918 1.9274 0.5724 C 0 0 0 0 0 0 5.2540 0.8088 0.3422 O 0 0 0 0 0 0 5.7787 3.0280 0.9742 C 0 0 0 0 0 0 7.9960 2.6783 2.0475 C 0 0 0 0 0 0 9.3193 1.9049 1.9267 C 0 0 0 0 0 0 9.9899 2.1484 0.6471 N 0 0 0 0 0 0 9.1468 2.0097 -0.5424 C 0 0 0 0 0 0 7.8310 2.7943 -0.4100 C 0 0 0 0 0 0 11.3468 2.1711 0.5448 C 0 0 0 0 0 0 11.9610 3.0474 -0.3806 C 0 0 0 0 0 0 13.3629 3.0962 -0.5087 C 0 0 0 0 0 0 14.1731 2.2664 0.2871 C 0 0 0 0 0 0 13.5776 1.3881 1.2108 C 0 0 0 0 0 0 12.1770 1.3365 1.3421 C 0 0 0 0 0 0 11.6389 0.4624 2.2280 F 0 0 0 0 0 0 -0.1840 -3.3980 -1.6970 H 0 0 0 0 0 0 -1.0406 -2.3627 -0.5616 H 0 0 0 0 0 0 -0.8228 -1.8566 -2.2547 H 0 0 0 0 0 0 -1.2514 -0.0225 -0.8314 H 0 0 0 0 0 0 -1.0618 2.3123 -0.0976 H 0 0 0 0 0 0 3.0110 -0.5187 -0.4050 H 0 0 0 0 0 0 3.3088 4.4393 1.1419 H 0 0 0 0 0 0 5.6598 3.9063 0.3386 H 0 0 0 0 0 0 5.5625 3.3211 2.0022 H 0 0 0 0 0 0 8.2020 3.7452 2.1529 H 0 0 0 0 0 0 7.4768 2.3631 2.9544 H 0 0 0 0 0 0 9.1416 0.8325 2.0314 H 0 0 0 0 0 0 9.9711 2.1908 2.7552 H 0 0 0 0 0 0 8.9341 0.9480 -0.6845 H 0 0 0 0 0 0 9.6708 2.3248 -1.4460 H 0 0 0 0 0 0 7.1888 2.5685 -1.2635 H 0 0 0 0 0 0 8.0366 3.8660 -0.4410 H 0 0 0 0 0 0 11.3678 3.7084 -0.9936 H 0 0 0 0 0 0 13.8193 3.7738 -1.2169 H 0 0 0 0 0 0 15.2495 2.3015 0.1895 H 0 0 0 0 0 0 14.1946 0.7445 1.8207 H 0 0 0 0 0 0 7.1419 2.4527 0.8583 N 0 3 0 0 0 0 6.9608 1.4521 0.8073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02298955 > 48.0421 > 0.000141483 > 1 > ZINC02298955-661 $$$$ ZINC02304382 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.9884 7.2818 -7.0565 C 0 0 0 0 0 0 -6.2969 6.5393 -5.7507 C 0 0 0 0 0 0 -5.0549 5.8904 -5.1303 C 0 0 0 0 0 0 -5.4455 5.2332 -3.9333 O 0 0 0 0 0 0 -4.4862 4.5567 -3.2134 C 0 0 0 0 0 0 -4.9181 3.8836 -2.0559 C 0 0 0 0 0 0 -4.0122 3.1636 -1.2555 C 0 0 0 0 0 0 -2.6396 3.1036 -1.5975 C 0 0 0 0 0 0 -2.2045 3.7820 -2.7620 C 0 0 0 0 0 0 -3.1155 4.4988 -3.5613 C 0 0 0 0 0 0 -1.7152 2.3760 -0.7792 N 0 0 0 0 0 0 -0.7369 1.5774 -1.2400 C 0 0 0 0 0 0 -0.4608 1.3326 -2.4084 O 0 0 0 0 0 0 0.0796 0.9871 -0.0964 C 0 0 0 0 0 0 -0.6464 1.4974 1.1556 C 0 0 2 0 0 0 -1.1300 0.6699 1.6784 H 0 0 0 0 0 0 -1.7011 2.4143 0.5612 C 0 0 0 0 0 0 -2.3043 3.1900 1.2983 O 0 0 0 0 0 0 -0.2037 2.2438 3.4952 C 0 0 0 0 0 0 0.6364 3.2292 4.2751 C 0 0 0 0 0 0 1.8382 2.8178 4.8898 C 0 0 0 0 0 0 2.6304 3.7488 5.5902 C 0 0 0 0 0 0 2.2305 5.1045 5.6842 C 0 0 0 0 0 0 1.0274 5.5024 5.0701 C 0 0 0 0 0 0 0.2304 4.5764 4.3717 C 0 0 0 0 0 0 2.9423 6.0811 6.3421 O 0 0 0 0 0 0 4.1203 5.7048 7.0416 C 0 0 0 0 0 0 -5.2656 8.0821 -6.8953 H 0 0 0 0 0 0 -5.5798 6.6060 -7.8085 H 0 0 0 0 0 0 -6.8919 7.7302 -7.4708 H 0 0 0 0 0 0 -7.0493 5.7725 -5.9389 H 0 0 0 0 0 0 -6.7385 7.2332 -5.0346 H 0 0 0 0 0 0 -4.3069 6.6551 -4.9148 H 0 0 0 0 0 0 -4.6225 5.1744 -5.8314 H 0 0 0 0 0 0 -5.9633 3.9217 -1.7838 H 0 0 0 0 0 0 -4.3964 2.6615 -0.3795 H 0 0 0 0 0 0 -1.1681 3.7613 -3.0675 H 0 0 0 0 0 0 -2.7373 4.9960 -4.4417 H 0 0 0 0 0 0 0.0650 -0.1020 -0.1653 H 0 0 0 0 0 0 1.1135 1.3252 -0.1754 H 0 0 0 0 0 0 -1.2605 2.4843 3.6296 H 0 0 0 0 0 0 -0.0528 1.2338 3.8810 H 0 0 0 0 0 0 2.1676 1.7888 4.8463 H 0 0 0 0 0 0 3.5424 3.4018 6.0538 H 0 0 0 0 0 0 0.7139 6.5348 5.1478 H 0 0 0 0 0 0 -0.6938 4.9200 3.9259 H 0 0 0 0 0 0 4.8789 5.3115 6.3637 H 0 0 0 0 0 0 4.5421 6.5817 7.5330 H 0 0 0 0 0 0 3.9071 4.9656 7.8150 H 0 0 0 0 0 0 0.1843 2.3190 2.0722 N 0 3 0 0 0 0 0.0645 3.2907 1.8086 H 0 0 0 0 0 0 1.1617 2.0773 2.0064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 50 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC02304382 > 15_R_50_17_14_16 > 18.256 > 8.81008e-05 > 1 > 15_R_50_17_14_16 > 15_R_50_17_14_16 > ZINC02304382-662 $$$$ ZINC02304383 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.7497 -0.8030 -0.9245 C 0 0 0 0 0 0 0.0348 -0.1188 0.2016 C 0 0 0 0 0 0 -0.8410 0.2228 1.4118 C 0 0 0 0 0 0 -0.0245 0.8486 2.3908 O 0 0 0 0 0 0 -0.6034 1.2392 3.5776 C 0 0 0 0 0 0 -1.9731 1.0729 3.8940 C 0 0 0 0 0 0 -2.4778 1.5049 5.1357 C 0 0 0 0 0 0 -1.6274 2.1149 6.0894 C 0 0 0 0 0 0 -0.2587 2.2770 5.7689 C 0 0 0 0 0 0 0.2410 1.8428 4.5275 C 0 0 0 0 0 0 -2.1336 2.5623 7.3516 N 0 0 0 0 0 0 -1.5531 2.3141 8.5379 C 0 0 0 0 0 0 -0.5479 1.6468 8.7497 O 0 0 0 0 0 0 -2.3451 2.9352 9.6821 C 0 0 0 0 0 0 -3.4679 3.6935 8.9613 C 0 0 1 0 0 0 -3.3280 4.7706 9.0713 H 0 0 0 0 0 0 -3.2455 3.2950 7.5118 C 0 0 0 0 0 0 -4.1239 3.5280 6.6850 O 0 0 0 0 0 0 -5.8628 4.3414 9.2220 C 0 0 0 0 0 0 -7.2220 3.7340 9.4835 C 0 0 0 0 0 0 -7.9758 3.2007 8.4165 C 0 0 0 0 0 0 -9.2298 2.6074 8.6615 C 0 0 0 0 0 0 -9.7461 2.5396 9.9788 C 0 0 0 0 0 0 -8.9867 3.0786 11.0352 C 0 0 0 0 0 0 -7.7344 3.6749 10.7963 C 0 0 0 0 0 0 -10.9563 1.9758 10.3114 O 0 0 0 0 0 0 -11.7863 1.4901 9.2653 C 0 0 0 0 0 0 -1.5535 -0.1640 -1.2914 H 0 0 0 0 0 0 -0.0976 -1.0317 -1.7680 H 0 0 0 0 0 0 -1.1925 -1.7399 -0.5852 H 0 0 0 0 0 0 0.8530 -0.7665 0.5188 H 0 0 0 0 0 0 0.4961 0.7930 -0.1799 H 0 0 0 0 0 0 -1.6471 0.8925 1.1076 H 0 0 0 0 0 0 -1.2849 -0.6885 1.8160 H 0 0 0 0 0 0 -2.6579 0.6147 3.1969 H 0 0 0 0 0 0 -3.5285 1.3567 5.3358 H 0 0 0 0 0 0 0.4304 2.7307 6.4673 H 0 0 0 0 0 0 1.2891 1.9704 4.2969 H 0 0 0 0 0 0 -1.6966 3.6030 10.2517 H 0 0 0 0 0 0 -2.7009 2.1473 10.3470 H 0 0 0 0 0 0 -5.6644 5.1379 9.9418 H 0 0 0 0 0 0 -5.8537 4.7968 8.2295 H 0 0 0 0 0 0 -7.6138 3.2458 7.3978 H 0 0 0 0 0 0 -9.7837 2.2128 7.8221 H 0 0 0 0 0 0 -9.3831 3.0365 12.0407 H 0 0 0 0 0 0 -7.1909 4.0887 11.6344 H 0 0 0 0 0 0 -12.0477 2.2820 8.5619 H 0 0 0 0 0 0 -11.3108 0.6695 8.7266 H 0 0 0 0 0 0 -12.7149 1.1091 9.6906 H 0 0 0 0 0 0 -4.8442 3.2776 9.3320 N 0 3 0 0 0 0 -4.8809 2.9146 10.2730 H 0 0 0 0 0 0 -5.1338 2.5524 8.6861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 50 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC02304383 > 15_S_50_17_14_16 > 18.7636 > 5.94717e-05 > 1 > 15_S_50_17_14_16 > 15_S_50_17_14_16 > ZINC02304383-663 $$$$ ZINC02307860 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.5965 1.7804 -5.2828 C 0 0 0 0 0 0 0.1560 2.1472 -3.8844 C 0 0 0 0 0 0 -0.2932 3.3170 -3.4417 C 0 0 0 0 0 0 -0.6226 3.1553 -1.9917 C 0 0 2 0 0 0 0.1973 3.6354 -1.4590 H 0 0 0 0 0 0 -0.5884 1.6984 -1.7394 N 0 0 1 0 0 0 0.1081 1.1949 -2.8885 N 0 0 0 0 0 0 0.0442 1.2520 -0.4733 C 0 0 1 0 0 0 -0.5353 1.6940 0.3378 H 0 0 0 0 0 0 -0.1353 -0.2010 -0.2861 C 0 0 0 0 0 0 -0.2745 -1.3427 -0.1471 N 0 0 0 0 0 0 1.4996 1.6813 -0.2777 C 0 0 0 0 0 0 2.5590 0.9772 -0.8852 C 0 0 0 0 0 0 3.8887 1.3948 -0.6977 C 0 0 0 0 0 0 4.1841 2.5261 0.1026 C 0 0 0 0 0 0 3.1273 3.2357 0.7180 C 0 0 0 0 0 0 1.7915 2.8039 0.5250 C 0 0 0 0 0 0 3.4706 4.3306 1.4842 O 0 0 0 0 0 0 2.4377 5.0664 2.1213 C 0 0 0 0 0 0 5.4639 2.9908 0.3247 O 0 0 0 0 0 0 6.5496 2.2960 -0.2694 C 0 0 0 0 0 0 -1.9161 3.8147 -1.5503 C 0 0 0 0 0 0 -3.1597 3.3051 -1.9813 C 0 0 0 0 0 0 -4.3586 3.9168 -1.5669 C 0 0 0 0 0 0 -4.3191 5.0424 -0.7215 C 0 0 0 0 0 0 -3.0804 5.5566 -0.2919 C 0 0 0 0 0 0 -1.8810 4.9446 -0.7058 C 0 0 0 0 0 0 1.4672 2.3708 -5.5695 H 0 0 0 0 0 0 0.8616 0.7253 -5.3547 H 0 0 0 0 0 0 -0.2034 1.9819 -5.9960 H 0 0 0 0 0 0 -0.3942 4.2412 -3.9918 H 0 0 0 0 0 0 0.1126 0.2039 -3.1006 H 0 0 0 0 0 0 2.3578 0.1140 -1.5032 H 0 0 0 0 0 0 4.6679 0.8282 -1.1831 H 0 0 0 0 0 0 0.9676 3.3294 0.9817 H 0 0 0 0 0 0 1.7468 5.4957 1.3945 H 0 0 0 0 0 0 1.8840 4.4467 2.8279 H 0 0 0 0 0 0 2.8787 5.8904 2.6822 H 0 0 0 0 0 0 6.4823 2.3072 -1.3580 H 0 0 0 0 0 0 7.4830 2.7859 0.0074 H 0 0 0 0 0 0 6.6027 1.2645 0.0811 H 0 0 0 0 0 0 -3.1921 2.4420 -2.6313 H 0 0 0 0 0 0 -5.3082 3.5226 -1.8988 H 0 0 0 0 0 0 -5.2390 5.5123 -0.4047 H 0 0 0 0 0 0 -3.0510 6.4224 0.3537 H 0 0 0 0 0 0 -0.9355 5.3489 -0.3743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 3 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02307860 > 4_S_6_22_3_5 > 6_R_7_8_4 > 8_R_6_10_12_9 > 67.14 > 8.52715e-05 > 1 > 4_S_6_22_3_5 > 6_R_7_8_4 > 8_R_6_10_12_9 > 4_S_6_22_3_5 > 6_R_7_8_4 > 8_R_6_10_12_9 > ZINC02307860-664 $$$$ ZINC02308477 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.7505 10.9149 0.1656 C 0 0 0 0 0 0 -2.7465 11.9131 0.1174 C 0 0 0 0 0 0 -1.3781 11.5635 0.0625 C 0 0 0 0 0 0 -1.0523 10.1919 0.0573 C 0 0 0 0 0 0 -2.0407 9.2118 0.1077 C 0 0 0 0 0 0 -3.4053 9.5449 0.1617 C 0 0 0 0 0 0 -1.3854 7.9153 0.0862 C 0 0 0 0 0 0 -1.9711 6.7673 0.1098 N 0 0 0 0 0 0 -1.2304 5.6247 0.0831 N 0 0 0 0 0 0 -1.7471 4.3897 0.0695 C 0 0 0 0 0 0 -2.9556 4.1616 0.0699 O 0 0 0 0 0 0 -0.7576 3.2951 0.0474 C 0 0 0 0 0 0 -0.9339 1.9385 0.0347 C 0 0 0 0 0 0 0.3650 1.3575 0.0166 C 0 0 0 0 0 0 1.2443 2.4026 0.0191 C 0 0 0 0 0 0 0.5784 3.5912 0.0362 O 0 0 0 0 0 0 0.0710 8.2320 0.0104 C 0 0 0 0 0 0 0.9923 7.4195 -0.0849 O 0 0 0 0 0 0 0.2128 9.5712 0.0081 N 0 0 0 0 0 0 1.4945 10.2745 -0.0362 C 0 0 0 0 0 0 2.3969 9.3837 -2.1713 C 0 0 0 0 0 0 3.2469 9.6319 -3.4333 C 0 0 0 0 0 0 4.7587 9.6029 -3.1496 C 0 0 0 0 0 0 5.2874 10.8248 -2.3867 C 0 0 0 0 0 0 4.5425 11.1256 -1.0758 C 0 0 0 0 0 0 3.1145 11.6560 -1.3131 C 0 0 0 0 0 0 -4.7925 11.2025 0.2100 H 0 0 0 0 0 0 -3.0376 12.9550 0.1283 H 0 0 0 0 0 0 -0.6305 12.3422 0.0360 H 0 0 0 0 0 0 -4.1653 8.7756 0.2007 H 0 0 0 0 0 0 -0.2207 5.7288 0.0731 H 0 0 0 0 0 0 -1.8908 1.4353 0.0397 H 0 0 0 0 0 0 0.6217 0.3075 0.0048 H 0 0 0 0 0 0 2.3230 2.4719 0.0115 H 0 0 0 0 0 0 1.3658 11.1898 0.5425 H 0 0 0 0 0 0 2.2348 9.6998 0.5259 H 0 0 0 0 0 0 2.8970 8.6457 -1.5405 H 0 0 0 0 0 0 1.4588 8.9189 -2.4786 H 0 0 0 0 0 0 2.9526 10.5403 -3.9607 H 0 0 0 0 0 0 3.0426 8.8183 -4.1323 H 0 0 0 0 0 0 5.2948 9.5343 -4.0984 H 0 0 0 0 0 0 5.0180 8.6906 -2.6091 H 0 0 0 0 0 0 5.2668 11.7016 -3.0367 H 0 0 0 0 0 0 6.3435 10.6592 -2.1639 H 0 0 0 0 0 0 5.1086 11.9033 -0.5593 H 0 0 0 0 0 0 4.5569 10.2653 -0.4048 H 0 0 0 0 0 0 3.0897 12.2349 -2.2380 H 0 0 0 0 0 0 2.8681 12.3822 -0.5366 H 0 0 0 0 0 0 2.0592 10.6028 -1.3765 N 0 3 0 0 0 0 1.2997 11.0435 -1.8772 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02308477 > 93.5515 > 7.63121e-05 > 1 > ZINC02308477-665 $$$$ ZINC02310177 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.2449 5.3163 0.8915 C 0 0 0 0 0 0 -3.8377 4.7591 -0.4240 C 0 0 1 0 0 0 -3.4478 5.3552 -1.2507 H 0 0 0 0 0 0 -3.3800 3.3261 -0.7230 C 0 0 0 0 0 0 -4.2395 2.5125 -1.0530 O 0 0 0 0 0 0 -2.0720 3.0554 -0.6190 N 0 0 0 0 0 0 -1.4393 1.7895 -0.7383 C 0 0 0 0 0 0 -1.7248 0.7301 -1.6779 C 0 0 0 0 0 0 -2.6367 0.5092 -2.7394 C 0 0 0 0 0 0 -2.6336 -0.6957 -3.4724 C 0 0 0 0 0 0 -1.7104 -1.7127 -3.1665 C 0 0 0 0 0 0 -0.7807 -1.5215 -2.1289 C 0 0 0 0 0 0 -0.7888 -0.3169 -1.4055 C 0 0 0 0 0 0 0.0094 0.1405 -0.3744 N 0 0 0 0 0 0 0.7828 -0.3481 0.0549 H 0 0 0 0 0 0 -0.3573 1.4166 0.0203 C 0 0 0 0 0 0 0.3778 2.1072 1.0830 C 0 0 0 0 0 0 0.0799 3.2482 1.4439 O 0 0 0 0 0 0 1.3794 1.3705 1.5920 O 0 0 0 0 0 0 2.1821 1.9142 2.6260 C 0 0 0 0 0 0 -5.9091 6.0177 -1.0757 C 0 0 0 0 0 0 -7.3448 5.7443 -1.5445 C 0 0 0 0 0 0 -8.1739 5.0333 -0.4900 C 0 0 0 0 0 0 -9.5784 5.0094 -0.6141 C 0 0 0 0 0 0 -10.3604 4.3204 0.3314 C 0 0 0 0 0 0 -9.7421 3.6486 1.4017 C 0 0 0 0 0 0 -8.3406 3.6680 1.5306 C 0 0 0 0 0 0 -7.5490 4.3594 0.5891 C 0 0 0 0 0 0 -6.0378 4.3894 0.7691 C 0 0 0 0 0 0 -2.1607 5.4215 0.8239 H 0 0 0 0 0 0 -3.6388 6.3069 1.1217 H 0 0 0 0 0 0 -3.4431 4.6658 1.7452 H 0 0 0 0 0 0 -1.4806 3.7803 -0.2336 H 0 0 0 0 0 0 -3.3536 1.2705 -2.9975 H 0 0 0 0 0 0 -3.3439 -0.8434 -4.2747 H 0 0 0 0 0 0 -1.7126 -2.6352 -3.7317 H 0 0 0 0 0 0 -0.0646 -2.2969 -1.8999 H 0 0 0 0 0 0 2.6852 2.8225 2.2915 H 0 0 0 0 0 0 1.5785 2.1535 3.5026 H 0 0 0 0 0 0 2.9438 1.1937 2.9239 H 0 0 0 0 0 0 -5.8980 6.8210 -0.3365 H 0 0 0 0 0 0 -5.3229 6.3639 -1.9283 H 0 0 0 0 0 0 -7.8315 6.6819 -1.8200 H 0 0 0 0 0 0 -7.3389 5.1243 -2.4427 H 0 0 0 0 0 0 -10.0686 5.5116 -1.4371 H 0 0 0 0 0 0 -11.4372 4.3024 0.2336 H 0 0 0 0 0 0 -10.3469 3.1185 2.1248 H 0 0 0 0 0 0 -7.8847 3.1496 2.3628 H 0 0 0 0 0 0 -5.6999 3.4030 1.0926 H 0 0 0 0 0 0 -5.8234 5.0880 1.5790 H 0 0 0 0 0 0 -5.3296 4.7914 -0.4762 N 0 3 2 0 0 0 -5.5234 4.0217 -1.1128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02310177 > 2_S_51_4_1_3 > 51_R_2_29_21_52 > 12.7903 > 8.88543e-05 > 1 > 2_S_51_4_1_3 > 51_R_2_29_21_52 > 2_S_51_4_1_3 > 51_R_2_29_21_52 > ZINC02310177-666 $$$$ ZINC02315615 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.7500 1.2722 9.1861 C 0 0 0 0 0 0 -3.0032 1.8120 7.9833 C 0 0 0 0 0 0 -2.9405 1.0657 6.7924 C 0 0 0 0 0 0 -2.2441 1.5617 5.6724 C 0 0 0 0 0 0 -1.5858 2.8214 5.7016 C 0 0 0 0 0 0 -1.6663 3.5456 6.9295 C 0 0 0 0 0 0 -2.3584 3.0593 8.0503 C 0 0 0 0 0 0 -0.9602 4.7073 6.7278 N 0 0 0 0 0 0 -0.8273 5.4323 7.4205 H 0 0 0 0 0 0 -0.4397 4.7620 5.4478 C 0 0 0 0 0 0 -0.8071 3.6167 4.7685 C 0 0 0 0 0 0 -0.4265 3.3514 3.3833 C 0 0 0 0 0 0 0.3005 4.0597 2.6810 O 0 0 0 0 0 0 -0.9885 2.0840 2.7362 C 0 0 0 0 0 0 0.1815 0.8829 0.9003 C 0 0 0 0 0 0 0.6685 1.0055 -0.5519 C 0 0 0 0 0 0 -0.4601 1.3022 -1.4438 N 0 0 0 0 0 0 -1.1504 2.5507 -1.0887 C 0 0 0 0 0 0 -1.6459 2.4864 0.3713 C 0 0 0 0 0 0 -0.9797 0.3402 -2.2461 C 0 0 0 0 0 0 -0.7185 -0.8465 -2.0607 O 0 0 0 0 0 0 -1.8761 0.7236 -3.3626 C 0 0 0 0 0 0 -2.8423 -0.0044 -4.0028 C 0 0 0 0 0 0 -3.3703 0.8265 -5.0300 C 0 0 0 0 0 0 -2.6762 2.0000 -4.9582 C 0 0 0 0 0 0 -1.7587 1.9516 -3.9527 O 0 0 0 0 0 0 0.3715 5.9463 5.0165 C 0 0 0 0 0 0 -3.0778 0.6922 9.8191 H 0 0 0 0 0 0 -4.1678 2.0832 9.7836 H 0 0 0 0 0 0 -4.5733 0.6264 8.8792 H 0 0 0 0 0 0 -3.4299 0.1018 6.7409 H 0 0 0 0 0 0 -2.2337 0.9355 4.7987 H 0 0 0 0 0 0 -2.3930 3.6399 8.9606 H 0 0 0 0 0 0 -2.0751 2.0620 2.8271 H 0 0 0 0 0 0 -0.5802 1.2178 3.2583 H 0 0 0 0 0 0 -0.4596 0.0041 0.9995 H 0 0 0 0 0 0 1.0371 0.7266 1.5602 H 0 0 0 0 0 0 1.2035 0.0990 -0.8462 H 0 0 0 0 0 0 1.4025 1.8083 -0.6408 H 0 0 0 0 0 0 -0.4597 3.3845 -1.2261 H 0 0 0 0 0 0 -2.0075 2.7698 -1.7250 H 0 0 0 0 0 0 -2.0597 3.4548 0.6596 H 0 0 0 0 0 0 -2.4614 1.7635 0.4433 H 0 0 0 0 0 0 -3.1240 -1.0201 -3.7620 H 0 0 0 0 0 0 -4.1480 0.5896 -5.7431 H 0 0 0 0 0 0 -2.7010 2.9204 -5.5258 H 0 0 0 0 0 0 -0.0819 6.4399 4.1563 H 0 0 0 0 0 0 0.4571 6.6877 5.8119 H 0 0 0 0 0 0 1.3827 5.6472 4.7379 H 0 0 0 0 0 0 -0.5633 2.0985 1.3141 N 0 3 0 0 0 0 0.1024 2.8714 1.3154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02315615 > 54.3798 > 0.000110506 > 1 > ZINC02315615-667 $$$$ ZINC02320788 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.9923 -2.1408 -4.8659 C 0 0 0 0 0 0 3.8468 -1.8976 -3.8730 C 0 0 0 0 0 0 4.2502 -2.2810 -2.4383 C 0 0 0 0 0 0 3.1188 -1.9932 -1.4351 C 0 0 0 0 0 0 2.2566 -0.1843 -2.8752 C 0 0 0 0 0 0 3.3763 -0.4329 -3.8999 C 0 0 0 0 0 0 1.7148 -0.1856 -0.4482 C 0 0 0 0 0 0 1.6424 1.2273 -0.0646 N 0 0 0 0 0 0 0.5121 1.8514 0.4936 C 0 0 0 0 0 0 -0.7629 1.3136 0.7631 C 0 0 0 0 0 0 -1.7303 2.1700 1.3347 C 0 0 0 0 0 0 -1.4204 3.5205 1.6254 C 0 0 0 0 0 0 -0.1350 4.0381 1.3513 C 0 0 0 0 0 0 0.8204 3.1766 0.7830 C 0 0 0 0 0 0 2.2099 3.4309 0.4040 C 0 0 0 0 0 0 2.8126 4.5491 0.5189 N 0 0 0 0 0 0 4.1357 4.6844 0.1028 C 0 0 0 0 0 0 5.1890 4.5256 1.0260 C 0 0 0 0 0 0 6.5275 4.6593 0.6088 C 0 0 0 0 0 0 6.8303 4.9639 -0.7414 C 0 0 0 0 0 0 5.7707 5.1385 -1.6528 C 0 0 0 0 0 0 4.4323 5.0091 -1.2369 C 0 0 0 0 0 0 8.1069 5.1061 -1.2376 O 0 0 0 0 0 0 9.1905 5.0709 -0.3199 C 0 0 0 0 0 0 2.6820 2.0831 -0.1310 C 0 0 0 0 0 0 3.7973 1.7870 -0.5700 O 0 0 0 0 0 0 5.3033 -3.1866 -4.8648 H 0 0 0 0 0 0 4.6918 -1.8962 -5.8859 H 0 0 0 0 0 0 5.8697 -1.5371 -4.6290 H 0 0 0 0 0 0 3.0120 -2.5327 -4.1770 H 0 0 0 0 0 0 5.1505 -1.7357 -2.1475 H 0 0 0 0 0 0 4.5152 -3.3394 -2.3980 H 0 0 0 0 0 0 3.4704 -2.2294 -0.4291 H 0 0 0 0 0 0 2.2665 -2.6462 -1.6335 H 0 0 0 0 0 0 1.3633 -0.7462 -3.1547 H 0 0 0 0 0 0 1.9824 0.8719 -2.8964 H 0 0 0 0 0 0 4.2173 0.2342 -3.6983 H 0 0 0 0 0 0 3.0221 -0.1749 -4.8999 H 0 0 0 0 0 0 1.9622 -0.7204 0.4705 H 0 0 0 0 0 0 0.7261 -0.5412 -0.7413 H 0 0 0 0 0 0 -1.0196 0.2856 0.5533 H 0 0 0 0 0 0 -2.7201 1.7942 1.5563 H 0 0 0 0 0 0 -2.1728 4.1622 2.0637 H 0 0 0 0 0 0 0.1115 5.0678 1.5734 H 0 0 0 0 0 0 4.9757 4.3033 2.0613 H 0 0 0 0 0 0 7.3048 4.5271 1.3454 H 0 0 0 0 0 0 5.9917 5.3862 -2.6806 H 0 0 0 0 0 0 3.6376 5.1652 -1.9511 H 0 0 0 0 0 0 10.1217 5.2554 -0.8556 H 0 0 0 0 0 0 9.0920 5.8431 0.4444 H 0 0 0 0 0 0 9.2746 4.0951 0.1600 H 0 0 0 0 0 0 2.6925 -0.5708 -1.5066 N 0 3 0 0 0 0 3.5192 -0.0085 -1.3098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 52 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 52 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02320788 > 74.4917 > 8.01294e-05 > 1 > ZINC02320788-668 $$$$ ZINC02324703 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -11.1843 7.0514 0.8966 C 0 0 0 0 0 0 -10.4330 7.3862 2.0530 O 0 0 0 0 0 0 -9.1332 6.9328 2.1482 C 0 0 0 0 0 0 -8.4982 6.1584 1.1465 C 0 0 0 0 0 0 -7.1681 5.7289 1.3072 C 0 0 0 0 0 0 -6.4433 6.0643 2.4727 C 0 0 0 0 0 0 -7.0784 6.8346 3.4713 C 0 0 0 0 0 0 -8.4177 7.2727 3.3191 C 0 0 0 0 0 0 -9.0847 8.0278 4.2621 O 0 0 0 0 0 0 -8.4047 8.3733 5.4591 C 0 0 0 0 0 0 -5.0323 5.6272 2.6771 C 0 0 0 0 0 0 -4.3841 5.8719 3.6962 O 0 0 0 0 0 0 -4.5369 4.9510 1.6298 O 0 0 0 0 0 0 -3.2140 4.4467 1.6921 C 0 0 0 0 0 0 -2.8753 3.7505 0.3686 C 0 0 1 0 0 0 -3.1650 4.3616 -0.4871 H 0 0 0 0 0 0 -1.4317 3.4116 0.2640 C 0 0 0 0 0 0 -1.2792 2.0955 0.1917 C 0 0 0 0 0 0 -2.4927 1.4336 0.2299 N 0 0 0 0 0 0 -3.5043 2.4718 0.3057 O 0 0 0 0 0 0 -0.0153 1.3709 -0.0374 C 0 0 0 0 0 0 1.0913 2.0184 -0.6312 C 0 0 0 0 0 0 2.2971 1.3185 -0.8338 C 0 0 0 0 0 0 2.4064 -0.0286 -0.4388 C 0 0 0 0 0 0 1.3098 -0.6760 0.1616 C 0 0 0 0 0 0 0.1028 0.0217 0.3639 C 0 0 0 0 0 0 -10.7285 7.4587 -0.0068 H 0 0 0 0 0 0 -11.2961 5.9714 0.7924 H 0 0 0 0 0 0 -12.1833 7.4787 0.9823 H 0 0 0 0 0 0 -9.0118 5.8776 0.2405 H 0 0 0 0 0 0 -6.7156 5.1364 0.5247 H 0 0 0 0 0 0 -6.5137 7.0825 4.3572 H 0 0 0 0 0 0 -8.1097 7.4861 6.0209 H 0 0 0 0 0 0 -7.5241 8.9841 5.2554 H 0 0 0 0 0 0 -9.0706 8.9579 6.0936 H 0 0 0 0 0 0 -3.1039 3.7556 2.5292 H 0 0 0 0 0 0 -2.5274 5.2779 1.8596 H 0 0 0 0 0 0 -0.6541 4.1593 0.2199 H 0 0 0 0 0 0 -2.6987 0.8354 -0.5597 H 0 0 0 0 0 0 1.0247 3.0492 -0.9450 H 0 0 0 0 0 0 3.1394 1.8159 -1.2925 H 0 0 0 0 0 0 3.3324 -0.5641 -0.5927 H 0 0 0 0 0 0 1.3952 -1.7074 0.4721 H 0 0 0 0 0 0 -0.7262 -0.4829 0.8389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02324703 > 15_R_20_14_17_16 > 21.7571 > 9.09876e-05 > 1 > 15_R_20_14_17_16 > 15_R_20_14_17_16 > ZINC02324703-669 $$$$ ZINC02324704 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.4138 1.9530 -0.2315 C 0 0 0 0 0 0 0.1464 1.3169 -0.1798 O 0 0 0 0 0 0 0.1031 -0.0597 -0.0944 C 0 0 0 0 0 0 1.2578 -0.8796 -0.0675 C 0 0 0 0 0 0 1.1421 -2.2791 0.0201 C 0 0 0 0 0 0 -0.1305 -2.8897 0.0823 C 0 0 0 0 0 0 -1.2805 -2.0709 0.0576 C 0 0 0 0 0 0 -1.1751 -0.6602 -0.0308 C 0 0 0 0 0 0 -2.2651 0.1855 -0.0600 O 0 0 0 0 0 0 -3.5646 -0.3798 0.0200 C 0 0 0 0 0 0 -0.2915 -4.3693 0.1752 C 0 0 0 0 0 0 -1.3845 -4.9312 0.2670 O 0 0 0 0 0 0 0.8771 -5.0267 0.1345 O 0 0 0 0 0 0 0.8829 -6.4396 0.2419 C 0 0 0 0 0 0 2.3248 -6.9494 0.1322 C 0 0 2 0 0 0 2.8482 -6.4837 -0.7039 H 0 0 0 0 0 0 2.3903 -8.4277 -0.0093 C 0 0 0 0 0 0 3.0207 -8.9552 1.0323 C 0 0 0 0 0 0 3.4307 -7.9871 1.9305 N 0 0 0 0 0 0 3.0267 -6.7184 1.3524 O 0 0 0 0 0 0 3.3902 -10.3722 1.2076 C 0 0 0 0 0 0 3.4927 -11.2352 0.0935 C 0 0 0 0 0 0 3.8349 -12.5897 0.2753 C 0 0 0 0 0 0 4.0698 -13.0909 1.5700 C 0 0 0 0 0 0 3.9601 -12.2374 2.6845 C 0 0 0 0 0 0 3.6194 -10.8825 2.5046 C 0 0 0 0 0 0 2.0001 1.7473 0.6650 H 0 0 0 0 0 0 1.9780 1.6467 -1.1133 H 0 0 0 0 0 0 1.2710 3.0319 -0.2907 H 0 0 0 0 0 0 2.2498 -0.4584 -0.1120 H 0 0 0 0 0 0 2.0439 -2.8743 0.0420 H 0 0 0 0 0 0 -2.2464 -2.5502 0.1073 H 0 0 0 0 0 0 -3.7641 -1.0422 -0.8234 H 0 0 0 0 0 0 -3.7050 -0.9271 0.9531 H 0 0 0 0 0 0 -4.3053 0.4192 -0.0072 H 0 0 0 0 0 0 0.4338 -6.7565 1.1845 H 0 0 0 0 0 0 0.2801 -6.8571 -0.5660 H 0 0 0 0 0 0 2.0011 -8.9538 -0.8680 H 0 0 0 0 0 0 4.4226 -7.9539 2.1275 H 0 0 0 0 0 0 3.3211 -10.8679 -0.9071 H 0 0 0 0 0 0 3.9169 -13.2452 -0.5796 H 0 0 0 0 0 0 4.3302 -14.1305 1.7087 H 0 0 0 0 0 0 4.1326 -12.6229 3.6790 H 0 0 0 0 0 0 3.5245 -10.2420 3.3697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02324704 > 15_S_20_14_17_16 > 21.7571 > 6.08666e-05 > 1 > 15_S_20_14_17_16 > 15_S_20_14_17_16 > ZINC02324704-670 $$$$ ZINC02325431 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.3714 -0.3516 -0.2148 C 0 0 0 0 0 0 0.8469 1.4545 0.9426 C 0 0 0 0 0 0 -0.3168 1.9137 -1.1997 C 0 0 0 0 0 0 -0.6896 3.3569 -0.9012 C 0 0 0 0 0 0 -1.8365 3.6744 -0.1270 C 0 0 0 0 0 0 -2.1864 5.0245 0.1248 C 0 0 0 0 0 0 -1.3949 6.0776 -0.3854 C 0 0 0 0 0 0 -0.2602 5.7389 -1.1406 C 0 0 0 0 0 0 0.0921 4.4188 -1.3970 C 0 0 0 0 0 0 1.2308 4.3294 -2.1524 O 0 0 0 0 0 0 1.6526 5.6128 -2.4146 C 0 0 0 0 0 0 2.7584 5.8624 -3.1473 C 0 0 0 0 0 0 3.3007 7.1674 -3.4881 C 0 0 0 0 0 0 4.4160 7.3122 -4.2271 C 0 0 0 0 0 0 5.0460 8.5843 -4.6263 C 0 0 0 0 0 0 4.5210 9.8467 -4.2602 C 0 0 0 0 0 0 5.1610 11.0340 -4.6669 C 0 0 0 0 0 0 6.3326 10.9751 -5.4438 C 0 0 0 0 0 0 6.8633 9.7258 -5.8135 C 0 0 0 0 0 0 6.2226 8.5395 -5.4063 C 0 0 0 0 0 0 0.7332 6.5878 -1.7860 C 0 0 0 0 0 0 0.7750 7.8159 -1.7835 O 0 0 0 0 0 0 -2.5935 2.6664 0.4029 O 0 0 0 0 0 0 -0.4334 -0.9090 0.7213 H 0 0 0 0 0 0 -1.2653 -0.5900 -0.7938 H 0 0 0 0 0 0 0.4978 -0.7125 -0.7674 H 0 0 0 0 0 0 1.8092 1.2332 0.4780 H 0 0 0 0 0 0 0.8342 2.5143 1.2023 H 0 0 0 0 0 0 0.7856 0.8941 1.8768 H 0 0 0 0 0 0 0.6376 1.8543 -1.7258 H 0 0 0 0 0 0 -1.0768 1.5234 -1.8787 H 0 0 0 0 0 0 -3.0583 5.2721 0.7148 H 0 0 0 0 0 0 -1.6466 7.1140 -0.2034 H 0 0 0 0 0 0 3.2917 4.9997 -3.5182 H 0 0 0 0 0 0 2.7945 8.0530 -3.1387 H 0 0 0 0 0 0 4.9184 6.4208 -4.5750 H 0 0 0 0 0 0 3.6247 9.9316 -3.6659 H 0 0 0 0 0 0 4.7513 11.9924 -4.3822 H 0 0 0 0 0 0 6.8227 11.8864 -5.7556 H 0 0 0 0 0 0 7.7627 9.6775 -6.4104 H 0 0 0 0 0 0 6.6453 7.5900 -5.7006 H 0 0 0 0 0 0 -3.4182 2.9846 0.7590 H 0 0 0 0 0 0 -0.2785 1.1042 0.0420 N 0 3 0 0 0 0 -1.1390 1.3821 0.5122 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 43 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 43 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC02325431 > 46.7662 > 4.66023e-05 > 1 > ZINC02325431-671 $$$$ ZINC02327426 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 1.6698 2.4213 2.6166 C 0 0 0 0 0 0 0.8249 3.5279 2.4051 C 0 0 0 0 0 0 -0.3514 3.3754 1.6480 C 0 0 0 0 0 0 -0.6683 2.1164 1.1097 C 0 0 0 0 0 0 0.1690 0.9781 1.3038 C 0 0 0 0 0 0 1.3437 1.1616 2.0720 C 0 0 0 0 0 0 -0.4451 -0.1299 0.6228 C 0 0 0 0 0 0 -1.6082 0.3243 0.0535 C 0 0 0 0 0 0 -1.7309 1.6738 0.3463 N 0 0 0 0 0 0 -2.5098 2.2406 0.0435 H 0 0 0 0 0 0 0.1261 -1.4899 0.6147 C 0 0 0 0 0 0 -0.4426 -2.7047 0.4522 C 0 0 0 0 0 0 -1.8725 -3.0683 0.3128 C 0 0 0 0 0 0 -2.8749 -2.3594 0.3005 O 0 0 0 0 0 0 -1.8376 -4.5212 0.1977 C 0 0 0 0 0 0 -2.8815 -5.4478 0.0397 C 0 0 0 0 0 0 -2.5423 -6.8168 -0.0440 C 0 0 0 0 0 0 -1.1884 -7.2283 0.0349 C 0 0 0 0 0 0 -0.1522 -6.2737 0.2066 C 0 0 0 0 0 0 -0.5076 -4.9130 0.2789 C 0 0 0 0 0 0 0.3313 -3.8432 0.4325 O 0 0 0 0 0 0 1.3004 -6.7044 0.3195 C 0 0 0 0 0 0 1.6867 -6.9095 -2.1439 C 0 0 0 0 0 0 2.6506 -7.7342 -2.9938 C 0 0 0 0 0 0 3.7148 -8.1657 -1.9875 C 0 0 0 0 0 0 2.9578 -8.3047 -0.6591 C 0 0 0 0 0 0 -0.8713 -8.5533 -0.0833 O 0 0 0 0 0 0 2.5716 2.5417 3.2013 H 0 0 0 0 0 0 1.0785 4.4917 2.8254 H 0 0 0 0 0 0 -1.0028 4.2210 1.4862 H 0 0 0 0 0 0 2.0000 0.3241 2.2464 H 0 0 0 0 0 0 -2.3587 -0.1754 -0.5427 H 0 0 0 0 0 0 1.2013 -1.4935 0.7111 H 0 0 0 0 0 0 -3.9095 -5.1153 -0.0169 H 0 0 0 0 0 0 -3.3362 -7.5396 -0.1747 H 0 0 0 0 0 0 1.9639 -5.8403 0.3834 H 0 0 0 0 0 0 1.4071 -7.2588 1.2534 H 0 0 0 0 0 0 0.6866 -6.8564 -2.5781 H 0 0 0 0 0 0 2.0639 -5.8889 -2.0511 H 0 0 0 0 0 0 3.0633 -7.1727 -3.8340 H 0 0 0 0 0 0 2.1411 -8.6103 -3.3997 H 0 0 0 0 0 0 4.4746 -7.3865 -1.9008 H 0 0 0 0 0 0 4.2249 -9.0848 -2.2819 H 0 0 0 0 0 0 3.5586 -7.9228 0.1688 H 0 0 0 0 0 0 2.7363 -9.3519 -0.4456 H 0 0 0 0 0 0 -1.6392 -9.1144 -0.0242 H 0 0 0 0 0 0 1.6794 -7.5704 -0.8196 N 0 3 0 0 0 0 0.9354 -8.2650 -0.8406 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 47 1 0 0 0 27 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02327426 > 71.7118 > 0.000115002 > 1 > ZINC02327426-672 $$$$ ZINC02328305 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.0377 12.5896 2.3229 C 0 0 0 0 0 0 -1.1803 11.0820 2.6074 C 0 0 0 0 0 0 -3.6292 10.9492 2.0441 C 0 0 0 0 0 0 -4.0944 10.8832 3.5087 C 0 0 0 0 0 0 -1.9441 10.2190 0.3872 C 0 0 0 0 0 0 -0.8220 9.2154 0.1748 C 0 0 0 0 0 0 0.5073 9.6233 -0.1076 C 0 0 0 0 0 0 1.5270 8.6622 -0.3206 C 0 0 0 0 0 0 1.2383 7.2811 -0.2503 C 0 0 0 0 0 0 -0.0826 6.9014 0.0388 C 0 0 0 0 0 0 -1.0901 7.8349 0.2454 C 0 0 0 0 0 0 -2.2926 7.2408 0.5180 O 0 0 0 0 0 0 -2.0924 5.8780 0.4968 C 0 0 0 0 0 0 -3.1055 5.0173 0.7313 C 0 0 0 0 0 0 -3.1784 3.5920 0.8387 C 0 0 0 0 0 0 -4.2295 2.7228 0.7376 C 0 0 0 0 0 0 -3.6950 1.4163 0.9118 C 0 0 0 0 0 0 -2.3524 1.5774 1.1018 C 0 0 0 0 0 0 -2.0312 2.8983 1.0625 O 0 0 0 0 0 0 -1.2201 0.6365 1.3299 C 0 0 0 0 0 0 -0.6763 5.5772 0.1763 C 0 0 0 0 0 0 -0.1038 4.5018 0.0303 O 0 0 0 0 0 0 0.8101 10.9521 -0.1566 O 0 0 0 0 0 0 -0.2109 13.0034 2.9022 H 0 0 0 0 0 0 -0.8176 12.7958 1.2753 H 0 0 0 0 0 0 -1.9274 13.1539 2.6027 H 0 0 0 0 0 0 -1.3575 10.9363 3.6734 H 0 0 0 0 0 0 -0.2242 10.5916 2.4215 H 0 0 0 0 0 0 -3.6952 11.9726 1.6713 H 0 0 0 0 0 0 -4.3381 10.3700 1.4493 H 0 0 0 0 0 0 -3.5239 11.5497 4.1565 H 0 0 0 0 0 0 -5.1382 11.1915 3.5892 H 0 0 0 0 0 0 -4.0268 9.8725 3.9135 H 0 0 0 0 0 0 -1.7175 11.1724 -0.0910 H 0 0 0 0 0 0 -2.8158 9.8296 -0.1412 H 0 0 0 0 0 0 2.5410 8.9698 -0.5372 H 0 0 0 0 0 0 2.0042 6.5341 -0.4116 H 0 0 0 0 0 0 -4.0575 5.4847 0.9290 H 0 0 0 0 0 0 -5.2604 2.9885 0.5549 H 0 0 0 0 0 0 -4.2248 0.4745 0.8932 H 0 0 0 0 0 0 -0.3395 0.9482 0.7674 H 0 0 0 0 0 0 -0.9522 0.6034 2.3858 H 0 0 0 0 0 0 -1.4815 -0.3734 1.0139 H 0 0 0 0 0 0 1.6875 11.1312 -0.4743 H 0 0 0 0 0 0 -2.2601 10.4015 1.8297 N 0 3 0 0 0 0 -2.2910 9.4558 2.1862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 45 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02328305 > 44.6086 > 5.68346e-05 > 1 > ZINC02328305-673 $$$$ ZINC02329083 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -0.8224 2.1791 -1.2915 C 0 0 0 0 0 0 0.0114 1.5663 -0.1651 C 0 0 0 0 0 0 -0.6616 1.7966 1.0642 O 0 0 0 0 0 0 -0.0871 1.3305 2.2262 C 0 0 0 0 0 0 1.1393 0.6239 2.2833 C 0 0 0 0 0 0 1.6513 0.1853 3.5189 C 0 0 0 0 0 0 0.9419 0.4465 4.7057 C 0 0 0 0 0 0 -0.2925 1.1565 4.6758 C 0 0 0 0 0 0 -0.7832 1.5864 3.4238 C 0 0 0 0 0 0 -0.7522 1.2645 6.0354 C 0 0 0 0 0 0 0.2117 0.5989 6.8341 C 0 0 0 0 0 0 1.2409 0.1236 6.0249 N 0 0 0 0 0 0 2.0790 -0.3393 6.3378 H 0 0 0 0 0 0 -0.0206 0.5626 8.2120 C 0 0 0 0 0 0 -1.1004 1.1476 8.7310 N 0 0 0 0 0 0 -1.9303 1.7462 7.8785 C 0 0 0 0 0 0 -1.8360 1.8384 6.5557 N 0 0 0 0 0 0 0.8031 -0.0861 9.0718 N 0 0 0 0 0 0 0.9602 -1.5323 8.9178 C 0 0 0 0 0 0 2.1706 -2.0886 9.6881 C 0 0 0 0 0 0 2.1577 -0.1370 11.1727 C 0 0 0 0 0 0 0.9376 0.4320 10.4358 C 0 0 0 0 0 0 3.2474 -2.2177 11.9297 C 0 0 0 0 0 0 3.0110 -3.7012 12.1363 C 0 0 0 0 0 0 2.0349 -4.1390 13.0585 C 0 0 0 0 0 0 1.7995 -5.5158 13.2362 C 0 0 0 0 0 0 2.5391 -6.4589 12.4980 C 0 0 0 0 0 0 3.5196 -6.0269 11.5853 C 0 0 0 0 0 0 3.7581 -4.6511 11.4050 C 0 0 0 0 0 0 -0.3448 2.0274 -2.2595 H 0 0 0 0 0 0 -1.8142 1.7283 -1.3324 H 0 0 0 0 0 0 -0.9487 3.2519 -1.1441 H 0 0 0 0 0 0 0.1319 0.4959 -0.3391 H 0 0 0 0 0 0 1.0009 2.0257 -0.1501 H 0 0 0 0 0 0 1.7066 0.4073 1.3911 H 0 0 0 0 0 0 2.5886 -0.3503 3.5452 H 0 0 0 0 0 0 -1.7182 2.1266 3.3928 H 0 0 0 0 0 0 -2.7991 2.2097 8.3208 H 0 0 0 0 0 0 0.0426 -2.0079 9.2702 H 0 0 0 0 0 0 1.0428 -1.8015 7.8637 H 0 0 0 0 0 0 3.0958 -1.7806 9.1973 H 0 0 0 0 0 0 2.1400 -3.1781 9.6413 H 0 0 0 0 0 0 3.0747 0.2655 10.7374 H 0 0 0 0 0 0 2.1324 0.1931 12.2128 H 0 0 0 0 0 0 1.0053 1.5220 10.4036 H 0 0 0 0 0 0 0.0224 0.2046 10.9865 H 0 0 0 0 0 0 4.2266 -2.0445 11.4787 H 0 0 0 0 0 0 3.2729 -1.7451 12.9136 H 0 0 0 0 0 0 1.4634 -3.4349 13.6472 H 0 0 0 0 0 0 1.0567 -5.8554 13.9455 H 0 0 0 0 0 0 2.3615 -7.5164 12.6403 H 0 0 0 0 0 0 4.0931 -6.7572 11.0303 H 0 0 0 0 0 0 4.5227 -4.3424 10.7055 H 0 0 0 0 0 0 2.1757 -1.6173 11.0976 N 0 3 0 0 0 0 1.3022 -1.9308 11.4968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 54 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 54 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02329083 > -55.8419 > 7.99125e-05 > 1 > ZINC02329083-674 $$$$ ZINC02330944 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.7489 4.8401 -0.2759 C 0 0 0 0 0 0 -4.1052 5.2318 1.0468 C 0 0 0 0 0 0 -4.9435 5.5061 2.1410 C 0 0 0 0 0 0 -4.4156 5.8989 3.3830 C 0 0 0 0 0 0 -3.0201 6.0238 3.5735 C 0 0 0 0 0 0 -2.5840 6.4488 4.9396 C 0 0 0 0 0 0 -3.5133 6.7137 5.8985 C 0 0 0 0 0 0 -4.9764 6.5671 5.6236 C 0 0 0 0 0 0 -5.8500 6.7996 6.4557 O 0 0 0 0 0 0 -5.3195 6.1526 4.3815 O 0 0 0 0 0 0 -3.1704 7.1681 7.3245 C 0 0 0 0 0 0 -2.6969 8.6114 7.4196 C 0 0 0 0 0 0 -1.4750 8.9196 8.0561 C 0 0 0 0 0 0 -1.0377 10.2555 8.1434 C 0 0 0 0 0 0 -1.8226 11.2913 7.6019 C 0 0 0 0 0 0 -3.0482 10.9909 6.9776 C 0 0 0 0 0 0 -3.4858 9.6553 6.8891 C 0 0 0 0 0 0 -1.0859 6.5877 5.2244 C 0 0 0 0 0 0 -2.1686 5.7406 2.4614 C 0 0 0 0 0 0 -2.7033 5.3514 1.2050 C 0 0 0 0 0 0 -1.7656 5.0815 0.0267 C 0 0 0 0 0 0 -0.9176 3.3293 -1.4855 C 0 0 0 0 0 0 -0.7468 1.8148 -1.6964 C 0 0 0 0 0 0 0.1259 1.2012 -0.5944 C 0 0 0 0 0 0 -0.4508 1.5440 0.7850 C 0 0 0 0 0 0 -0.6388 3.0626 0.9533 C 0 0 0 0 0 0 -0.8088 5.8156 2.5542 O 0 0 0 0 0 0 -4.3439 3.9059 -0.6627 H 0 0 0 0 0 0 -5.8254 4.6991 -0.1624 H 0 0 0 0 0 0 -4.6074 5.6244 -1.0208 H 0 0 0 0 0 0 -6.0180 5.4302 2.0380 H 0 0 0 0 0 0 -4.0148 7.0579 8.0059 H 0 0 0 0 0 0 -2.4183 6.4967 7.7380 H 0 0 0 0 0 0 -0.8670 8.1365 8.4855 H 0 0 0 0 0 0 -0.1033 10.4881 8.6338 H 0 0 0 0 0 0 -1.4905 12.3170 7.6757 H 0 0 0 0 0 0 -3.6579 11.7871 6.5751 H 0 0 0 0 0 0 -4.4367 9.4408 6.4225 H 0 0 0 0 0 0 -0.6453 7.3614 4.5948 H 0 0 0 0 0 0 -0.8575 6.8828 6.2449 H 0 0 0 0 0 0 -0.5724 5.6375 5.0750 H 0 0 0 0 0 0 -0.8338 5.6420 0.1171 H 0 0 0 0 0 0 -2.2319 5.4769 -0.8760 H 0 0 0 0 0 0 0.0445 3.8321 -1.6052 H 0 0 0 0 0 0 -1.5754 3.7241 -2.2621 H 0 0 0 0 0 0 -0.2960 1.6231 -2.6721 H 0 0 0 0 0 0 -1.7213 1.3235 -1.7134 H 0 0 0 0 0 0 0.1874 0.1184 -0.7196 H 0 0 0 0 0 0 1.1482 1.5760 -0.6748 H 0 0 0 0 0 0 -1.4042 1.0311 0.9240 H 0 0 0 0 0 0 0.2106 1.1635 1.5660 H 0 0 0 0 0 0 0.3317 3.5626 0.9753 H 0 0 0 0 0 0 -1.1039 3.2410 1.9230 H 0 0 0 0 0 0 -0.5391 6.2083 3.3780 H 0 0 0 0 0 0 -1.4761 3.6333 -0.1398 N 0 3 0 0 0 0 -2.3708 3.1698 -0.0801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 20 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 19 2 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 55 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02330944 > 62.6986 > 6.90299e-05 > 1 > ZINC02330944-675 $$$$ ZINC02332293 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.1457 8.3705 -3.8635 C 0 0 0 0 0 0 -3.7786 6.7177 -2.6218 C 0 0 0 0 0 0 -3.6868 5.8373 -1.3578 C 0 0 0 0 0 0 -2.4113 4.9719 -1.3351 C 0 0 0 0 0 0 -1.5653 5.1910 -2.2024 O 0 0 0 0 0 0 -2.2767 4.0201 -0.3741 N 0 0 0 0 0 0 -3.2614 3.8179 0.6288 C 0 0 0 0 0 0 -3.3555 4.7050 1.7246 C 0 0 0 0 0 0 -4.3469 4.5099 2.7050 C 0 0 0 0 0 0 -5.2404 3.4271 2.5966 C 0 0 0 0 0 0 -5.1371 2.5320 1.5144 C 0 0 0 0 0 0 -4.1442 2.7240 0.5313 C 0 0 0 0 0 0 -3.9945 1.7466 -0.6148 C 0 0 0 0 0 0 -2.6950 0.9341 -0.5188 C 0 0 0 0 0 0 -1.3619 1.6776 -0.3751 C 0 0 0 0 0 0 -1.1883 3.0948 -0.3390 C 0 0 0 0 0 0 0.1213 3.6251 -0.2305 C 0 0 0 0 0 0 1.2555 2.7925 -0.1687 C 0 0 0 0 0 0 1.0734 1.3941 -0.1941 C 0 0 0 0 0 0 -0.2189 0.8534 -0.2982 C 0 0 0 0 0 0 2.5252 3.4192 -0.0557 N 0 0 0 0 0 0 3.7816 2.8648 -0.2315 C 0 0 0 0 0 0 4.0612 1.7041 -0.5233 O 0 0 0 0 0 0 4.6817 3.8312 -0.0362 O 0 0 0 0 0 0 6.0599 3.5197 -0.1555 C 0 0 0 0 0 0 -4.3239 9.0865 -3.9217 H 0 0 0 0 0 0 -5.1406 7.7703 -4.7752 H 0 0 0 0 0 0 -6.0798 8.9339 -3.8385 H 0 0 0 0 0 0 -2.9206 7.3928 -2.6656 H 0 0 0 0 0 0 -3.7269 6.0890 -3.5140 H 0 0 0 0 0 0 -4.5528 5.1759 -1.3024 H 0 0 0 0 0 0 -3.6930 6.4597 -0.4625 H 0 0 0 0 0 0 -2.6597 5.5255 1.8285 H 0 0 0 0 0 0 -4.4136 5.1790 3.5515 H 0 0 0 0 0 0 -5.9925 3.2689 3.3571 H 0 0 0 0 0 0 -5.8121 1.6894 1.4567 H 0 0 0 0 0 0 -4.8461 1.0651 -0.6353 H 0 0 0 0 0 0 -4.0245 2.2890 -1.5598 H 0 0 0 0 0 0 -2.7766 0.2705 0.3437 H 0 0 0 0 0 0 -2.6247 0.2812 -1.3898 H 0 0 0 0 0 0 0.2590 4.6958 -0.1981 H 0 0 0 0 0 0 1.9070 0.7107 -0.1302 H 0 0 0 0 0 0 -0.3253 -0.2219 -0.3213 H 0 0 0 0 0 0 2.5470 4.4071 0.1344 H 0 0 0 0 0 0 6.3483 2.7528 0.5647 H 0 0 0 0 0 0 6.2909 3.1580 -1.1584 H 0 0 0 0 0 0 6.6611 4.4087 0.0336 H 0 0 0 0 0 0 -5.0254 7.5164 -2.6616 N 0 3 0 0 0 0 -5.8192 6.8902 -2.6362 H 0 0 0 0 0 0 -5.0614 8.1115 -1.8445 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC02332293 > 53.2337 > 8.29755e-05 > 1 > ZINC02332293-676 $$$$ ZINC02336502 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.5930 1.2499 0.2691 C 0 0 0 0 0 0 0.1128 0.8530 0.1686 C 0 0 0 0 0 0 -0.4839 1.2318 -1.1949 C 0 0 0 0 0 0 -0.7004 1.4402 1.3160 C 0 0 0 0 0 0 -0.8298 2.8379 1.4533 C 0 0 0 0 0 0 -1.6053 3.3799 2.4936 C 0 0 0 0 0 0 -2.2467 2.5341 3.4176 C 0 0 0 0 0 0 -2.0993 1.1317 3.3098 C 0 0 0 0 0 0 -1.3412 0.5912 2.2425 C 0 0 0 0 0 0 -2.7814 0.3106 4.3277 C 0 0 0 0 0 0 -3.5512 0.9127 5.2552 C 0 0 0 0 0 0 -3.7216 2.3803 5.3208 C 0 0 0 0 0 0 -4.4277 2.9072 6.1724 O 0 0 0 0 0 0 -3.0195 3.1060 4.4037 O 0 0 0 0 0 0 -2.5542 -1.1952 4.3504 C 0 0 0 0 0 0 -0.7669 -1.2162 6.0842 C 0 0 0 0 0 0 0.7358 -1.4387 6.3207 C 0 0 0 0 0 0 1.1661 -2.8709 5.9433 C 0 0 0 0 0 0 0.7298 -3.1681 4.4977 C 0 0 0 0 0 0 -0.7747 -2.9129 4.2982 C 0 0 0 0 0 0 2.6775 -3.1145 6.1413 C 0 0 0 0 0 0 3.1349 -2.8511 7.5639 C 0 0 0 0 0 0 3.8667 -1.6843 7.8729 C 0 0 0 0 0 0 4.2787 -1.4382 9.1970 C 0 0 0 0 0 0 3.9636 -2.3573 10.2159 C 0 0 0 0 0 0 3.2385 -3.5248 9.9104 C 0 0 0 0 0 0 2.8254 -3.7724 8.5870 C 0 0 0 0 0 0 1.7290 2.3285 0.1828 H 0 0 0 0 0 0 2.0238 0.9376 1.2205 H 0 0 0 0 0 0 2.1789 0.7847 -0.5246 H 0 0 0 0 0 0 0.0679 -0.2344 0.2415 H 0 0 0 0 0 0 -0.4603 2.3088 -1.3641 H 0 0 0 0 0 0 0.0680 0.7626 -2.0103 H 0 0 0 0 0 0 -1.5222 0.9083 -1.2747 H 0 0 0 0 0 0 -0.3496 3.5041 0.7498 H 0 0 0 0 0 0 -1.7159 4.4523 2.5778 H 0 0 0 0 0 0 -1.2522 -0.4732 2.0965 H 0 0 0 0 0 0 -4.0619 0.3416 6.0172 H 0 0 0 0 0 0 -3.2147 -1.6724 5.0775 H 0 0 0 0 0 0 -2.8378 -1.5962 3.3755 H 0 0 0 0 0 0 -1.0093 -0.1813 6.3311 H 0 0 0 0 0 0 -1.3469 -1.8425 6.7652 H 0 0 0 0 0 0 0.9586 -1.2434 7.3717 H 0 0 0 0 0 0 1.3185 -0.7114 5.7524 H 0 0 0 0 0 0 0.6388 -3.5633 6.6029 H 0 0 0 0 0 0 0.9592 -4.2064 4.2494 H 0 0 0 0 0 0 1.3078 -2.5582 3.8009 H 0 0 0 0 0 0 -1.3563 -3.6207 4.8928 H 0 0 0 0 0 0 -1.0313 -3.0972 3.2533 H 0 0 0 0 0 0 2.9290 -4.1467 5.8911 H 0 0 0 0 0 0 3.2580 -2.4924 5.4580 H 0 0 0 0 0 0 4.1213 -0.9727 7.1008 H 0 0 0 0 0 0 4.8434 -0.5472 9.4327 H 0 0 0 0 0 0 4.2855 -2.1708 11.2309 H 0 0 0 0 0 0 3.0059 -4.2335 10.6928 H 0 0 0 0 0 0 2.2762 -4.6758 8.3646 H 0 0 0 0 0 0 -1.1386 -1.5209 4.6747 N 0 3 0 0 0 0 -0.5738 -0.9106 4.0987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02336502 > 42.9776 > 8.61814e-05 > 1 > ZINC02336502-677 $$$$ ZINC02337660 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.5073 0.7714 -1.5141 C 0 0 0 0 0 0 3.0392 0.6010 -0.0562 C 0 0 0 0 0 0 3.9935 1.3506 0.8931 C 0 0 0 0 0 0 3.1114 -0.9015 0.2907 C 0 0 0 0 0 0 1.6225 1.1776 0.0913 C 0 0 0 0 0 0 0.5051 0.3951 0.5059 C 0 0 0 0 0 0 -0.7375 0.9592 0.6401 C 0 0 0 0 0 0 -0.8789 2.2849 0.3383 N 0 0 0 0 0 0 0.2392 3.0371 -0.0764 C 0 0 0 0 0 0 1.4490 2.4685 -0.1839 N 0 0 0 0 0 0 -0.2426 4.3046 -0.3033 C 0 0 0 0 0 0 -1.6290 4.2314 -0.0220 C 0 0 0 0 0 0 -2.0380 3.0387 0.3504 N 0 0 0 0 0 0 0.5035 5.4889 -0.7507 C 0 0 0 0 0 0 1.8788 5.6415 -0.4615 C 0 0 0 0 0 0 2.5793 6.7854 -0.8900 C 0 0 0 0 0 0 1.9126 7.7920 -1.6122 C 0 0 0 0 0 0 0.5437 7.6515 -1.9047 C 0 0 0 0 0 0 -0.1565 6.5074 -1.4756 C 0 0 0 0 0 0 -1.7970 0.2021 1.0335 N 0 0 0 0 0 0 -2.7393 0.6363 2.0655 C 0 0 0 0 0 0 -4.1663 0.7805 1.5015 C 0 0 0 0 0 0 -3.6049 -0.8217 -0.2925 C 0 0 0 0 0 0 -2.1886 -0.9899 0.2862 C 0 0 0 0 0 0 -6.0050 -0.5047 0.3914 C 0 0 0 0 0 0 -6.4183 0.4798 -0.7241 C 0 0 0 0 0 0 -5.9263 0.0199 -1.9646 O 0 0 0 0 0 0 3.5362 1.8231 -1.8032 H 0 0 0 0 0 0 4.5094 0.3689 -1.6642 H 0 0 0 0 0 0 2.8373 0.2630 -2.2077 H 0 0 0 0 0 0 3.6723 1.2594 1.9310 H 0 0 0 0 0 0 5.0116 0.9666 0.8252 H 0 0 0 0 0 0 4.0346 2.4152 0.6584 H 0 0 0 0 0 0 2.4739 -1.4974 -0.3630 H 0 0 0 0 0 0 4.1271 -1.2820 0.1760 H 0 0 0 0 0 0 2.8173 -1.0911 1.3236 H 0 0 0 0 0 0 0.6309 -0.6526 0.7482 H 0 0 0 0 0 0 -2.3420 5.0423 -0.0865 H 0 0 0 0 0 0 2.4152 4.8874 0.0955 H 0 0 0 0 0 0 3.6303 6.8897 -0.6631 H 0 0 0 0 0 0 2.4509 8.6692 -1.9416 H 0 0 0 0 0 0 0.0310 8.4223 -2.4616 H 0 0 0 0 0 0 -1.2039 6.4216 -1.7220 H 0 0 0 0 0 0 -2.7244 -0.0960 2.8743 H 0 0 0 0 0 0 -2.4157 1.5769 2.5163 H 0 0 0 0 0 0 -4.2153 1.6339 0.8249 H 0 0 0 0 0 0 -4.8585 0.9893 2.3185 H 0 0 0 0 0 0 -3.5755 -0.0403 -1.0537 H 0 0 0 0 0 0 -3.9186 -1.7409 -0.7902 H 0 0 0 0 0 0 -1.4850 -1.1799 -0.5274 H 0 0 0 0 0 0 -2.1377 -1.8584 0.9449 H 0 0 0 0 0 0 -6.2616 -1.5230 0.0927 H 0 0 0 0 0 0 -6.6058 -0.3024 1.2797 H 0 0 0 0 0 0 -7.5075 0.5174 -0.7892 H 0 0 0 0 0 0 -6.0824 1.4998 -0.5324 H 0 0 0 0 0 0 -6.3126 0.5290 -2.6694 H 0 0 0 0 0 0 -4.5675 -0.4546 0.7808 N 0 3 0 0 0 0 -4.4567 -1.1885 1.4635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 57 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02337660 > 30.608 > 7.63758e-05 > 1 > ZINC02337660-678 $$$$ ZINC02338295 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -3.5166 -5.5563 8.1583 C 0 0 0 0 0 0 -3.5916 -6.9211 8.4970 C 0 0 0 0 0 0 -3.1055 -7.8919 7.6019 C 0 0 0 0 0 0 -2.5483 -7.4853 6.3773 C 0 0 0 0 0 0 -2.4555 -6.1109 6.0076 C 0 0 0 0 0 0 -2.9553 -5.1576 6.9271 C 0 0 0 0 0 0 -1.8386 -6.0543 4.7096 C 0 0 0 0 0 0 -1.5825 -7.3431 4.3139 C 0 0 0 0 0 0 -2.0066 -8.1941 5.3228 N 0 0 0 0 0 0 -1.9332 -9.1998 5.2704 H 0 0 0 0 0 0 -1.5902 -4.7922 3.9877 C 0 0 0 0 0 0 -1.4583 -4.5187 2.6710 C 0 0 0 0 0 0 -1.6118 -5.4133 1.4996 C 0 0 0 0 0 0 -1.8828 -6.6095 1.4436 O 0 0 0 0 0 0 -1.3715 -4.5257 0.3684 C 0 0 0 0 0 0 -1.3741 -4.7878 -1.0117 C 0 0 0 0 0 0 -1.1038 -3.7133 -1.8883 C 0 0 0 0 0 0 -0.8441 -2.4167 -1.3784 C 0 0 0 0 0 0 -0.8580 -2.1744 0.0203 C 0 0 0 0 0 0 -1.1209 -3.2589 0.8795 C 0 0 0 0 0 0 -1.1719 -3.2407 2.2466 O 0 0 0 0 0 0 -0.6070 -0.7840 0.5811 C 0 0 0 0 0 0 0.6881 1.2822 0.1500 C 0 0 0 0 0 0 1.9038 1.8612 -0.5954 C 0 0 0 0 0 0 3.2091 1.2074 -0.1207 C 0 0 0 0 0 0 3.1124 -0.3197 -0.2432 C 0 0 0 0 0 0 1.8760 -0.8598 0.4968 C 0 0 0 0 0 0 -0.5504 -1.3945 -2.2379 O 0 0 0 0 0 0 -3.8936 -4.8132 8.8476 H 0 0 0 0 0 0 -4.0236 -7.2221 9.4418 H 0 0 0 0 0 0 -3.1639 -8.9392 7.8572 H 0 0 0 0 0 0 -2.9086 -4.1087 6.6820 H 0 0 0 0 0 0 -1.1289 -7.7424 3.4176 H 0 0 0 0 0 0 -1.4436 -3.9524 4.6499 H 0 0 0 0 0 0 -1.5761 -5.7837 -1.3829 H 0 0 0 0 0 0 -1.0944 -3.9041 -2.9528 H 0 0 0 0 0 0 -0.5609 -0.8005 1.6713 H 0 0 0 0 0 0 -1.4695 -0.1731 0.3102 H 0 0 0 0 0 0 -0.2231 1.7275 -0.2536 H 0 0 0 0 0 0 0.7314 1.5555 1.2062 H 0 0 0 0 0 0 1.7878 1.7135 -1.6708 H 0 0 0 0 0 0 1.9549 2.9411 -0.4437 H 0 0 0 0 0 0 3.4109 1.4864 0.9153 H 0 0 0 0 0 0 4.0519 1.5798 -0.7061 H 0 0 0 0 0 0 4.0173 -0.7808 0.1571 H 0 0 0 0 0 0 3.0704 -0.6036 -1.2964 H 0 0 0 0 0 0 1.9856 -0.7021 1.5715 H 0 0 0 0 0 0 1.8155 -1.9388 0.3450 H 0 0 0 0 0 0 -0.7278 -1.6243 -3.1455 H 0 0 0 0 0 0 0.6321 -0.1972 0.0173 N 0 3 0 0 0 0 0.5425 -0.4055 -0.9753 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 50 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02338295 > 62.1514 > 8.21754e-05 > 1 > ZINC02338295-679 $$$$ ZINC02338439 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.4646 1.1838 0.0867 C 0 0 0 0 0 0 -0.9594 1.6935 1.4055 C 0 0 0 0 0 0 -0.1873 1.9062 2.5852 C 0 0 0 0 0 0 -1.0736 2.3411 3.5397 C 0 0 0 0 0 0 -0.9740 2.6957 4.8329 N 0 0 0 0 0 0 -2.0569 3.0916 5.4975 C 0 0 0 0 0 0 -3.3266 3.1406 4.8521 C 0 0 0 0 0 0 -3.4339 2.7771 3.5336 C 0 0 0 0 0 0 -2.3135 2.3795 2.8805 N 0 0 0 0 0 0 -2.2345 1.9820 1.5655 N 0 0 0 0 0 0 -4.5863 2.7880 2.8325 N 0 0 0 0 0 0 -5.9094 3.1981 3.2593 C 0 0 0 0 0 0 -6.9413 3.0235 2.1295 C 0 0 0 0 0 0 -8.5259 4.8255 2.7615 C 0 0 0 0 0 0 -9.3443 2.8005 1.6401 C 0 0 0 0 0 0 -1.9197 3.4903 6.9579 C 0 0 0 0 0 0 -2.2762 4.9677 7.1758 C 0 0 0 0 0 0 -2.7108 2.5479 7.8761 C 0 0 0 0 0 0 1.2537 1.7031 2.7703 C 0 0 0 0 0 0 1.7426 1.0546 3.9257 C 0 0 0 0 0 0 3.1253 0.8554 4.1024 C 0 0 0 0 0 0 4.0332 1.3055 3.1257 C 0 0 0 0 0 0 3.5553 1.9583 1.9740 C 0 0 0 0 0 0 2.1723 2.1571 1.7982 C 0 0 0 0 0 0 0.3394 0.4595 0.2192 H 0 0 0 0 0 0 -0.0808 1.9963 -0.5297 H 0 0 0 0 0 0 -1.2562 0.6883 -0.4756 H 0 0 0 0 0 0 -4.1916 3.4650 5.4156 H 0 0 0 0 0 0 -4.4038 2.4885 1.8749 H 0 0 0 0 0 0 -6.1894 2.6035 4.1308 H 0 0 0 0 0 0 -5.8477 4.2381 3.5824 H 0 0 0 0 0 0 -6.6604 3.6180 1.2574 H 0 0 0 0 0 0 -6.9187 1.9793 1.8099 H 0 0 0 0 0 0 -8.3536 5.3855 1.8404 H 0 0 0 0 0 0 -9.5451 5.0333 3.0919 H 0 0 0 0 0 0 -7.8580 5.2228 3.5264 H 0 0 0 0 0 0 -9.2474 1.7158 1.5664 H 0 0 0 0 0 0 -10.3532 3.0102 1.9999 H 0 0 0 0 0 0 -9.2526 3.2158 0.6347 H 0 0 0 0 0 0 -0.8659 3.3780 7.2225 H 0 0 0 0 0 0 -3.3179 5.1745 6.9332 H 0 0 0 0 0 0 -2.1110 5.2610 8.2128 H 0 0 0 0 0 0 -1.6538 5.6098 6.5511 H 0 0 0 0 0 0 -2.3886 1.5152 7.7373 H 0 0 0 0 0 0 -2.5544 2.8013 8.9249 H 0 0 0 0 0 0 -3.7812 2.5928 7.6786 H 0 0 0 0 0 0 1.0600 0.7049 4.6867 H 0 0 0 0 0 0 3.4892 0.3580 4.9896 H 0 0 0 0 0 0 5.0944 1.1541 3.2619 H 0 0 0 0 0 0 4.2510 2.3107 1.2265 H 0 0 0 0 0 0 1.8260 2.6717 0.9146 H 0 0 0 0 0 0 -8.3229 3.3693 2.5535 N 0 3 0 0 0 0 -8.4660 2.9182 3.4477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 52 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 52 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02338439 > 17.0818 > 5.11837e-05 > 1 > ZINC02338439-680 $$$$ ZINC02339323 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8534 3.0078 -2.2285 C 0 0 0 0 0 0 0.6372 2.8109 -0.7232 C 0 0 0 0 0 0 -0.8231 3.0594 -0.3031 C 0 0 0 0 0 0 -1.1379 1.4920 1.6022 C 0 0 0 0 0 0 -0.5826 1.2720 3.0216 C 0 0 0 0 0 0 -0.6692 -0.1941 3.4625 C 0 0 0 0 0 0 -2.0871 3.7815 1.7054 C 0 0 0 0 0 0 -1.6501 5.2382 1.7152 C 0 0 0 0 0 0 -0.3983 5.6305 2.2595 C 0 0 0 0 0 0 -0.0148 6.9946 2.2769 C 0 0 0 0 0 0 -0.8694 7.9866 1.7470 C 0 0 0 0 0 0 -2.0987 7.5741 1.2075 C 0 0 0 0 0 0 -2.4869 6.2404 1.1862 C 0 0 0 0 0 0 -3.7189 6.0765 0.6128 O 0 0 0 0 0 0 -4.1805 7.3244 0.2580 C 0 0 0 0 0 0 -5.3896 7.4841 -0.3210 C 0 0 0 0 0 0 -6.1429 8.6270 -0.7413 C 0 0 0 0 0 0 -7.2334 8.7441 -1.5599 C 0 0 0 0 0 0 -7.5444 10.1304 -1.6316 C 0 0 0 0 0 0 -6.6173 10.7618 -0.8540 C 0 0 0 0 0 0 -5.7604 9.8582 -0.3084 O 0 0 0 0 0 0 -3.1684 8.3527 0.5955 C 0 0 0 0 0 0 -3.1645 9.5633 0.3949 O 0 0 0 0 0 0 0.4575 4.6812 2.7460 O 0 0 0 0 0 0 0.2440 2.3192 -2.8155 H 0 0 0 0 0 0 0.6053 4.0233 -2.5408 H 0 0 0 0 0 0 1.8957 2.8308 -2.4984 H 0 0 0 0 0 0 0.9542 1.8017 -0.4581 H 0 0 0 0 0 0 1.2983 3.4915 -0.1835 H 0 0 0 0 0 0 -1.0887 4.0714 -0.6145 H 0 0 0 0 0 0 -1.5025 2.3947 -0.8404 H 0 0 0 0 0 0 -2.1794 1.1704 1.5383 H 0 0 0 0 0 0 -0.5846 0.8416 0.9234 H 0 0 0 0 0 0 0.4607 1.5895 3.0654 H 0 0 0 0 0 0 -1.1170 1.8827 3.7501 H 0 0 0 0 0 0 -0.1012 -0.8480 2.7992 H 0 0 0 0 0 0 -0.2658 -0.3224 4.4682 H 0 0 0 0 0 0 -1.7008 -0.5488 3.4785 H 0 0 0 0 0 0 -3.0079 3.6504 1.1344 H 0 0 0 0 0 0 -2.3205 3.5175 2.7370 H 0 0 0 0 0 0 0.9379 7.2994 2.6881 H 0 0 0 0 0 0 -0.5933 9.0327 1.7503 H 0 0 0 0 0 0 -5.9380 6.5662 -0.4664 H 0 0 0 0 0 0 -7.7487 7.9322 -2.0522 H 0 0 0 0 0 0 -8.3418 10.6072 -2.1835 H 0 0 0 0 0 0 -6.4280 11.7936 -0.5928 H 0 0 0 0 0 0 1.1828 5.0665 3.2294 H 0 0 0 0 0 0 -1.0154 2.9076 1.1644 N 0 3 0 0 0 0 -0.1834 3.2916 1.6093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 48 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 22 23 2 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02339323 > 45.8657 > 9.01157e-05 > 1 > ZINC02339323-681 $$$$ ZINC02343621 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.6324 -6.0182 -0.9827 C 0 0 0 0 0 0 -0.2009 -4.7063 -0.6489 O 0 0 0 0 0 0 1.0960 -4.5286 -0.2120 C 0 0 0 0 0 0 2.0755 -5.5539 -0.2638 C 0 0 0 0 0 0 3.3949 -5.3115 0.1628 C 0 0 0 0 0 0 3.7595 -4.0416 0.6418 C 0 0 0 0 0 0 2.7984 -3.0160 0.6985 C 0 0 0 0 0 0 1.4689 -3.2536 0.2861 C 0 0 0 0 0 0 0.5107 -2.1540 0.3658 C 0 0 0 0 0 0 -0.7536 -2.1608 0.7837 N 0 0 0 0 0 0 -1.1973 -0.8528 0.6663 C 0 0 0 0 0 0 -0.1554 -0.0996 0.1666 C 0 0 0 0 0 0 0.9367 -0.9095 0.0063 O 0 0 0 0 0 0 0.0087 1.2606 -0.1457 N 0 0 0 0 0 0 -0.9907 1.8859 -1.0101 C 0 0 0 0 0 0 -0.9302 3.4212 -0.9383 C 0 0 0 0 0 0 1.3915 3.3224 -0.1252 C 0 0 0 0 0 0 1.3705 1.7855 -0.1863 C 0 0 0 0 0 0 0.5646 5.3929 -1.1863 C 0 0 0 0 0 0 -0.0556 5.9250 -2.4638 C 0 0 0 0 0 0 0.6465 5.8238 -3.6852 C 0 0 0 0 0 0 0.0636 6.2995 -4.8755 C 0 0 0 0 0 0 -1.2184 6.8800 -4.8501 C 0 0 0 0 0 0 -1.9174 6.9912 -3.6335 C 0 0 0 0 0 0 -1.3376 6.5173 -2.4412 C 0 0 0 0 0 0 -2.5122 -0.4483 1.0344 C 0 0 0 0 0 0 -3.5697 -0.0639 1.3067 N 0 0 0 0 0 0 -1.6969 -5.9973 -1.2160 H 0 0 0 0 0 0 -0.1110 -6.3979 -1.8623 H 0 0 0 0 0 0 -0.4923 -6.7102 -0.1509 H 0 0 0 0 0 0 1.8431 -6.5404 -0.6353 H 0 0 0 0 0 0 4.1293 -6.1035 0.1180 H 0 0 0 0 0 0 4.7738 -3.8581 0.9677 H 0 0 0 0 0 0 3.0814 -2.0435 1.0734 H 0 0 0 0 0 0 -0.8211 1.5507 -2.0354 H 0 0 0 0 0 0 -1.9977 1.5586 -0.7490 H 0 0 0 0 0 0 -1.3147 3.7592 0.0260 H 0 0 0 0 0 0 -1.5943 3.8312 -1.7003 H 0 0 0 0 0 0 1.1100 3.6532 0.8766 H 0 0 0 0 0 0 2.4105 3.6737 -0.2970 H 0 0 0 0 0 0 1.9496 1.3803 0.6467 H 0 0 0 0 0 0 1.8562 1.4330 -1.0984 H 0 0 0 0 0 0 0.0971 5.8508 -0.3122 H 0 0 0 0 0 0 1.6117 5.7017 -1.1730 H 0 0 0 0 0 0 1.6377 5.3944 -3.7282 H 0 0 0 0 0 0 0.6002 6.2291 -5.8121 H 0 0 0 0 0 0 -1.6628 7.2502 -5.7642 H 0 0 0 0 0 0 -2.8976 7.4484 -3.6186 H 0 0 0 0 0 0 -1.8891 6.6206 -1.5167 H 0 0 0 0 0 0 0.4612 3.9146 -1.1198 N 0 3 0 0 0 0 0.7561 3.5706 -2.0219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 50 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 3 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02343621 > 81.6055 > 5.01084e-05 > 1 > ZINC02343621-682 $$$$ ZINC02344838 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.4122 6.8215 -5.3589 C 0 0 0 0 0 0 -2.1206 5.9383 -4.1493 C 0 0 0 0 0 0 -1.6403 4.8188 -4.3500 O 0 0 0 0 0 0 -2.4291 6.4731 -2.7754 C 0 0 0 0 0 0 -3.0381 7.7545 -2.6718 C 0 0 0 0 0 0 -3.3432 8.2618 -1.4035 C 0 0 0 0 0 0 -3.0739 7.5525 -0.2589 C 0 0 0 0 0 0 -2.4763 6.2872 -0.3046 C 0 0 0 0 0 0 -2.1366 5.7348 -1.5723 C 0 0 0 0 0 0 -1.5322 4.4435 -1.6813 N 0 0 0 0 0 0 -0.9509 3.6629 -0.7573 C 0 0 0 0 0 0 -0.8396 3.9206 0.4403 O 0 0 0 0 0 0 -0.3675 2.3397 -1.2386 C 0 0 0 0 0 0 1.8552 1.9628 -0.1931 C 0 0 0 0 0 0 2.5562 1.5018 1.0951 C 0 0 0 0 0 0 2.2390 0.0268 1.4187 C 0 0 0 0 0 0 0.7122 -0.1661 1.4658 C 0 0 0 0 0 0 0.0370 0.3241 0.1720 C 0 0 0 0 0 0 2.9113 -0.4569 2.7211 C 0 0 0 0 0 0 4.4223 -0.3203 2.6886 C 0 0 0 0 0 0 5.1970 -1.2236 1.9302 C 0 0 0 0 0 0 6.5986 -1.0924 1.8896 C 0 0 0 0 0 0 7.2311 -0.0598 2.6079 C 0 0 0 0 0 0 6.4619 0.8404 3.3697 C 0 0 0 0 0 0 5.0603 0.7105 3.4116 C 0 0 0 0 0 0 -3.4754 8.2641 0.8242 O 0 0 0 0 0 0 -4.0117 9.4613 0.3202 C 0 0 0 0 0 0 -3.9218 9.4451 -1.0820 O 0 0 0 0 0 0 -1.8667 7.7624 -5.2877 H 0 0 0 0 0 0 -2.1035 6.3190 -6.2756 H 0 0 0 0 0 0 -3.4790 7.0324 -5.4308 H 0 0 0 0 0 0 -3.2834 8.3593 -3.5317 H 0 0 0 0 0 0 -2.3053 5.7783 0.6305 H 0 0 0 0 0 0 -1.4891 4.1167 -2.6441 H 0 0 0 0 0 0 0.2645 2.4926 -2.1154 H 0 0 0 0 0 0 -1.1973 1.7011 -1.5461 H 0 0 0 0 0 0 2.2649 1.4277 -1.0519 H 0 0 0 0 0 0 2.0596 3.0231 -0.3543 H 0 0 0 0 0 0 2.2606 2.1390 1.9308 H 0 0 0 0 0 0 3.6329 1.6406 0.9792 H 0 0 0 0 0 0 2.6310 -0.5880 0.6057 H 0 0 0 0 0 0 0.2971 0.3655 2.3244 H 0 0 0 0 0 0 0.4763 -1.2205 1.6228 H 0 0 0 0 0 0 -1.0452 0.2244 0.2743 H 0 0 0 0 0 0 0.3352 -0.3047 -0.6692 H 0 0 0 0 0 0 2.5199 0.0908 3.5800 H 0 0 0 0 0 0 2.6712 -1.5061 2.9024 H 0 0 0 0 0 0 4.7244 -2.0251 1.3810 H 0 0 0 0 0 0 7.1920 -1.7881 1.3132 H 0 0 0 0 0 0 8.3074 0.0368 2.5813 H 0 0 0 0 0 0 6.9504 1.6269 3.9276 H 0 0 0 0 0 0 4.4836 1.4051 4.0054 H 0 0 0 0 0 0 -5.0567 9.5514 0.6203 H 0 0 0 0 0 0 -3.4514 10.3103 0.7145 H 0 0 0 0 0 0 0.3889 1.7386 -0.1132 N 0 3 0 0 0 0 0.0554 2.3080 0.6648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02344838 > 38.3872 > 7.39697e-05 > 1 > ZINC02344838-683 $$$$ ZINC02346814 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.9615 -5.4321 8.4496 C 0 0 0 0 0 0 2.7384 -6.2859 7.6435 C 0 0 0 0 0 0 3.5445 -5.7496 6.6208 C 0 0 0 0 0 0 3.5750 -4.3563 6.3994 C 0 0 0 0 0 0 2.7990 -3.5029 7.2132 C 0 0 0 0 0 0 1.9932 -4.0410 8.2353 C 0 0 0 0 0 0 4.4349 -3.7826 5.2886 C 0 0 0 0 0 0 3.8402 -4.0246 3.8849 C 0 0 0 0 0 0 4.7450 -3.4501 2.7806 C 0 0 0 0 0 0 4.1457 -3.6807 1.3820 C 0 0 0 0 0 0 1.8646 -3.6765 2.3134 C 0 0 0 0 0 0 2.4183 -3.4475 3.7292 C 0 0 0 0 0 0 2.2287 -3.1818 -0.1000 C 0 0 0 0 0 0 1.0475 -2.2364 -0.2874 C 0 0 0 0 0 0 -0.1962 -2.7053 -0.5081 C 0 0 0 0 0 0 -1.3742 -1.8185 -0.6329 C 0 0 0 0 0 0 -2.4976 -2.2667 -0.8279 O 0 0 0 0 0 0 -1.1370 -0.4814 -0.4889 O 0 0 0 0 0 0 0.1183 0.0468 -0.2859 C 0 0 0 0 0 0 1.2611 -0.7810 -0.1887 C 0 0 0 0 0 0 2.5329 -0.1867 -0.0194 C 0 0 0 0 0 0 2.6575 1.2089 0.0916 C 0 0 0 0 0 0 1.5177 2.0300 0.0128 C 0 0 0 0 0 0 0.2518 1.4461 -0.1825 C 0 0 0 0 0 0 3.8961 1.7402 0.2803 O 0 0 0 0 0 0 1.3477 -5.8439 9.2384 H 0 0 0 0 0 0 2.7197 -7.3528 7.8163 H 0 0 0 0 0 0 4.1419 -6.4149 6.0143 H 0 0 0 0 0 0 2.8178 -2.4329 7.0647 H 0 0 0 0 0 0 1.4031 -3.3870 8.8616 H 0 0 0 0 0 0 5.4261 -4.2340 5.3609 H 0 0 0 0 0 0 4.5803 -2.7153 5.4634 H 0 0 0 0 0 0 3.7801 -5.1056 3.7420 H 0 0 0 0 0 0 5.7325 -3.9129 2.8345 H 0 0 0 0 0 0 4.9048 -2.3829 2.9466 H 0 0 0 0 0 0 4.1173 -4.7493 1.1587 H 0 0 0 0 0 0 4.7978 -3.2222 0.6362 H 0 0 0 0 0 0 0.8763 -3.2188 2.2464 H 0 0 0 0 0 0 1.7252 -4.7451 2.1374 H 0 0 0 0 0 0 1.7426 -3.9121 4.4502 H 0 0 0 0 0 0 2.4201 -2.3819 3.9655 H 0 0 0 0 0 0 1.9350 -4.2102 -0.3211 H 0 0 0 0 0 0 2.9906 -2.9198 -0.8368 H 0 0 0 0 0 0 -0.3900 -3.7655 -0.5869 H 0 0 0 0 0 0 3.4402 -0.7682 0.0138 H 0 0 0 0 0 0 1.5984 3.1051 0.0929 H 0 0 0 0 0 0 -0.6238 2.0762 -0.2559 H 0 0 0 0 0 0 3.9250 2.6880 0.2630 H 0 0 0 0 0 0 2.7764 -3.1083 1.2825 N 0 3 0 0 0 0 2.8667 -2.1239 1.4977 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 49 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 49 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02346814 > 39.1075 > 7.3913e-05 > 1 > ZINC02346814-684 $$$$ ZINC02348292 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.0150 10.1180 -2.2194 C 0 0 0 0 0 0 -2.1739 8.8516 -2.4701 C 0 0 0 0 0 0 -0.0055 9.8203 -1.6382 C 0 0 0 0 0 0 0.5873 10.0323 -3.0415 C 0 0 0 0 0 0 -1.3352 8.3388 -0.1702 C 0 0 0 0 0 0 -1.8951 6.9285 -0.0715 C 0 0 0 0 0 0 -3.2854 6.6796 0.0632 C 0 0 0 0 0 0 -3.7733 5.3536 0.1770 C 0 0 0 0 0 0 -2.8838 4.2562 0.1536 C 0 0 0 0 0 0 -1.5132 4.5269 0.0106 C 0 0 0 0 0 0 -1.0244 5.8225 -0.0996 C 0 0 0 0 0 0 0.3372 5.8481 -0.2380 O 0 0 0 0 0 0 0.7773 4.5433 -0.2194 C 0 0 0 0 0 0 2.0916 4.2454 -0.3090 C 0 0 0 0 0 0 2.7630 2.9362 -0.3812 C 0 0 0 0 0 0 2.2819 1.8761 -1.1818 C 0 0 0 0 0 0 2.9627 0.6445 -1.2213 C 0 0 0 0 0 0 4.1341 0.4605 -0.4643 C 0 0 0 0 0 0 4.6269 1.5109 0.3346 C 0 0 0 0 0 0 3.9425 2.7433 0.3699 C 0 0 0 0 0 0 5.8894 1.3156 1.1493 C 0 0 0 0 0 0 -0.3714 3.6231 -0.0487 C 0 0 0 0 0 0 -0.3962 2.3989 0.0344 O 0 0 0 0 0 0 -4.1614 7.7247 0.0654 O 0 0 0 0 0 0 -3.8749 10.1354 -2.8908 H 0 0 0 0 0 0 -3.4115 10.1593 -1.2048 H 0 0 0 0 0 0 -2.4558 11.0350 -2.4054 H 0 0 0 0 0 0 -1.8409 8.8455 -3.5084 H 0 0 0 0 0 0 -2.8158 7.9742 -2.3853 H 0 0 0 0 0 0 -0.4512 10.7463 -1.2713 H 0 0 0 0 0 0 0.8236 9.6015 -0.9625 H 0 0 0 0 0 0 1.0296 9.1183 -3.4403 H 0 0 0 0 0 0 -0.1535 10.3933 -3.7557 H 0 0 0 0 0 0 1.3785 10.7834 -3.0094 H 0 0 0 0 0 0 -2.0173 9.0667 0.2700 H 0 0 0 0 0 0 -0.4412 8.3643 0.4550 H 0 0 0 0 0 0 -4.8324 5.1608 0.2812 H 0 0 0 0 0 0 -3.2393 3.2381 0.2416 H 0 0 0 0 0 0 2.7669 5.0818 -0.4074 H 0 0 0 0 0 0 1.3906 1.9937 -1.7794 H 0 0 0 0 0 0 2.5850 -0.1620 -1.8332 H 0 0 0 0 0 0 4.6503 -0.4886 -0.5000 H 0 0 0 0 0 0 4.3261 3.5442 0.9854 H 0 0 0 0 0 0 6.7640 1.5988 0.5632 H 0 0 0 0 0 0 5.8695 1.9232 2.0544 H 0 0 0 0 0 0 6.0014 0.2731 1.4493 H 0 0 0 0 0 0 -5.0515 7.4756 0.2862 H 0 0 0 0 0 0 -0.9894 8.7033 -1.5708 N 0 3 0 0 0 0 -0.4945 7.8900 -1.9114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02348292 > 59.2634 > 7.86656e-05 > 1 > ZINC02348292-685 $$$$ ZINC02350990 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.1462 4.4052 1.1171 C 0 0 0 0 0 0 1.3947 3.9001 -0.1294 C 0 0 0 0 0 0 2.1796 4.2710 -1.4023 C 0 0 0 0 0 0 0.0330 4.6251 -0.1861 C 0 0 0 0 0 0 1.2518 2.3722 -0.0498 C 0 0 0 0 0 0 -0.0151 1.7122 -0.0303 C 0 0 0 0 0 0 -0.0785 0.3438 0.0432 C 0 0 0 0 0 0 1.0824 -0.3557 0.0955 N 0 0 0 0 0 0 2.3210 0.3105 0.0730 C 0 0 0 0 0 0 2.3724 1.6508 0.0019 N 0 0 0 0 0 0 3.2615 -0.6910 0.1411 C 0 0 0 0 0 0 2.5137 -1.8975 0.1996 C 0 0 0 0 0 0 1.2102 -1.7252 0.1737 N 0 0 0 0 0 0 4.7250 -0.5588 0.1556 C 0 0 0 0 0 0 5.3679 0.5484 -0.4441 C 0 0 0 0 0 0 6.7716 0.6579 -0.4284 C 0 0 0 0 0 0 7.5507 -0.3394 0.1864 C 0 0 0 0 0 0 6.9219 -1.4464 0.7854 C 0 0 0 0 0 0 5.5179 -1.5554 0.7690 C 0 0 0 0 0 0 -1.2288 -0.3613 0.0681 N 0 0 0 0 0 0 -2.5950 0.1236 0.0318 C 0 0 0 0 0 0 -3.5948 -1.0400 0.0861 C 0 0 0 0 0 0 -5.0582 -0.5621 0.0426 C 0 0 0 0 0 0 -6.1297 -2.4465 1.2595 C 0 0 0 0 0 0 -7.3679 -1.2427 -0.4848 C 0 0 0 0 0 0 3.1458 3.9728 1.1821 H 0 0 0 0 0 0 2.2642 5.4889 1.1046 H 0 0 0 0 0 0 1.6183 4.1379 2.0328 H 0 0 0 0 0 0 1.6761 3.9065 -2.2981 H 0 0 0 0 0 0 2.2977 5.3502 -1.5021 H 0 0 0 0 0 0 3.1804 3.8368 -1.3938 H 0 0 0 0 0 0 -0.5663 4.4247 0.7025 H 0 0 0 0 0 0 0.1664 5.7061 -0.2422 H 0 0 0 0 0 0 -0.5433 4.3301 -1.0635 H 0 0 0 0 0 0 -0.9321 2.2829 -0.0717 H 0 0 0 0 0 0 2.9127 -2.9013 0.2548 H 0 0 0 0 0 0 4.7952 1.3259 -0.9276 H 0 0 0 0 0 0 7.2503 1.5092 -0.8898 H 0 0 0 0 0 0 8.6279 -0.2547 0.1991 H 0 0 0 0 0 0 7.5176 -2.2121 1.2605 H 0 0 0 0 0 0 5.0610 -2.4104 1.2440 H 0 0 0 0 0 0 -1.0272 -1.3571 0.1275 H 0 0 0 0 0 0 -2.7497 0.8003 0.8744 H 0 0 0 0 0 0 -2.7350 0.7075 -0.8798 H 0 0 0 0 0 0 -3.4009 -1.7118 -0.7522 H 0 0 0 0 0 0 -3.4063 -1.6106 0.9962 H 0 0 0 0 0 0 -5.2745 0.0819 0.8976 H 0 0 0 0 0 0 -5.1808 0.0600 -0.8464 H 0 0 0 0 0 0 -6.4526 -1.8059 2.0822 H 0 0 0 0 0 0 -6.8482 -3.2633 1.1711 H 0 0 0 0 0 0 -5.1756 -2.8958 1.5364 H 0 0 0 0 0 0 -7.3016 -0.7692 -1.4660 H 0 0 0 0 0 0 -8.0508 -2.0887 -0.5809 H 0 0 0 0 0 0 -7.8155 -0.5258 0.2062 H 0 0 0 0 0 0 -6.0332 -1.6856 -0.0122 N 0 3 0 0 0 0 -5.6912 -2.3307 -0.7133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 55 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 55 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02350990 > 18.9214 > 0.000104411 > 1 > ZINC02350990-686 $$$$ ZINC02353962 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 3.8657 8.1602 5.9287 C 0 0 0 0 0 0 4.3505 8.0395 4.4769 C 0 0 0 0 0 0 3.3445 8.6575 3.4905 C 0 0 0 0 0 0 3.8122 8.4966 2.0335 C 0 0 0 0 0 0 5.0620 6.4506 2.6212 C 0 0 0 0 0 0 4.6186 6.5748 4.0894 C 0 0 0 0 0 0 4.3519 6.8516 0.2673 C 0 0 0 0 0 0 3.8813 5.4535 0.0280 C 0 0 0 0 0 0 4.6571 4.3835 -0.1310 N 0 0 0 0 0 0 3.8418 3.2653 -0.2895 N 0 0 0 0 0 0 2.5715 3.6729 -0.2101 C 0 0 0 0 0 0 2.5832 5.0490 0.0141 N 0 0 0 0 0 0 1.5627 5.8879 0.2005 N 0 0 0 0 0 0 0.3393 5.2996 0.1408 C 0 0 0 0 0 0 0.1513 3.9082 -0.1010 C 0 0 0 0 0 0 1.2880 3.0756 -0.2757 C 0 0 0 0 0 0 1.1698 1.6916 -0.5068 C 0 0 0 0 0 0 -0.1148 1.1188 -0.5738 C 0 0 0 0 0 0 -1.2583 1.9275 -0.4123 C 0 0 0 0 0 0 -1.1298 3.3127 -0.1782 C 0 0 0 0 0 0 -0.7692 6.2395 0.3782 C 0 0 0 0 0 0 -1.0532 7.2647 -0.5513 C 0 0 0 0 0 0 -2.1049 8.1730 -0.3214 C 0 0 0 0 0 0 -2.8835 8.0667 0.8460 C 0 0 0 0 0 0 -2.6093 7.0514 1.7810 C 0 0 0 0 0 0 -1.5568 6.1450 1.5473 C 0 0 0 0 0 0 2.9254 7.6309 6.0889 H 0 0 0 0 0 0 4.5970 7.7484 6.6260 H 0 0 0 0 0 0 3.7076 9.2029 6.2087 H 0 0 0 0 0 0 5.2898 8.5917 4.4006 H 0 0 0 0 0 0 3.2090 9.7173 3.7157 H 0 0 0 0 0 0 2.3632 8.1963 3.6195 H 0 0 0 0 0 0 4.7211 9.0779 1.8647 H 0 0 0 0 0 0 3.0484 8.9051 1.3688 H 0 0 0 0 0 0 5.2061 5.3941 2.3876 H 0 0 0 0 0 0 6.0328 6.9312 2.4839 H 0 0 0 0 0 0 5.3894 6.1551 4.7391 H 0 0 0 0 0 0 3.7241 5.9725 4.2595 H 0 0 0 0 0 0 5.4134 6.9522 0.0347 H 0 0 0 0 0 0 3.7895 7.5266 -0.3796 H 0 0 0 0 0 0 2.0503 1.0767 -0.6361 H 0 0 0 0 0 0 -0.2245 0.0582 -0.7544 H 0 0 0 0 0 0 -2.2415 1.4809 -0.4713 H 0 0 0 0 0 0 -2.0269 3.9050 -0.0660 H 0 0 0 0 0 0 -0.4676 7.3507 -1.4555 H 0 0 0 0 0 0 -2.3212 8.9479 -1.0437 H 0 0 0 0 0 0 -3.6956 8.7592 1.0206 H 0 0 0 0 0 0 -3.2119 6.9657 2.6746 H 0 0 0 0 0 0 -1.3599 5.3661 2.2704 H 0 0 0 0 0 0 4.0595 7.0684 1.7072 N 0 3 0 0 0 0 3.1841 6.5842 1.8617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 50 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 50 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02353962 > 55.7918 > 8.70373e-05 > 1 > ZINC02353962-687 $$$$ ZINC02354485 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -11.9770 -1.4810 0.2318 C 0 0 0 0 0 0 -10.7045 -1.0643 -0.5173 C 0 0 0 0 0 0 -9.5477 -0.6213 0.4096 C 0 0 2 0 0 0 -9.8936 0.1131 1.1415 H 0 0 0 0 0 0 -8.4301 -0.0206 -0.3721 C 0 0 0 0 0 0 -7.2900 -0.4412 0.1192 N 0 3 0 0 0 0 -7.4961 -1.3855 1.2809 C 0 0 1 0 0 0 -8.9026 -1.7709 1.0315 N 0 0 1 0 0 0 -9.5928 -2.1518 2.2609 O 0 0 0 0 0 0 -6.6753 -2.6858 1.1378 C 0 0 0 0 0 0 -7.1732 -0.5315 2.5614 C 0 0 0 0 0 0 -8.0374 0.2042 3.0587 O 0 0 0 0 0 0 -5.8530 -0.6892 3.2440 C 0 0 0 0 0 0 -4.6236 -0.5941 2.5545 C 0 0 0 0 0 0 -3.4045 -0.7115 3.2496 C 0 0 0 0 0 0 -3.3811 -0.9017 4.6447 C 0 0 0 0 0 0 -4.6121 -0.9622 5.3428 C 0 0 0 0 0 0 -5.8320 -0.8461 4.6474 C 0 0 0 0 0 0 -2.1437 -1.0072 5.2412 O 0 0 0 0 0 0 -2.0919 -1.1744 6.6499 C 0 0 0 0 0 0 -6.1385 -0.1625 -0.2808 O 0 5 0 0 0 0 -8.5094 0.9286 -1.4642 C 0 0 0 0 0 0 -9.3195 2.0777 -1.3353 C 0 0 0 0 0 0 -9.4316 2.9922 -2.4023 C 0 0 0 0 0 0 -8.7316 2.7634 -3.6035 C 0 0 0 0 0 0 -7.9160 1.6221 -3.7344 C 0 0 0 0 0 0 -7.8070 0.7075 -2.6677 C 0 0 0 0 0 0 -12.3121 -0.6938 0.9078 H 0 0 0 0 0 0 -12.7877 -1.6884 -0.4667 H 0 0 0 0 0 0 -11.8176 -2.3827 0.8214 H 0 0 0 0 0 0 -10.9892 -0.2464 -1.1789 H 0 0 0 0 0 0 -10.3795 -1.8783 -1.1676 H 0 0 0 0 0 0 -9.9167 -3.0172 2.0521 H 0 0 0 0 0 0 -6.7673 -3.3143 2.0223 H 0 0 0 0 0 0 -7.0027 -3.2603 0.2719 H 0 0 0 0 0 0 -5.6198 -2.4751 0.9746 H 0 0 0 0 0 0 -4.5959 -0.4198 1.4880 H 0 0 0 0 0 0 -2.4742 -0.6440 2.7045 H 0 0 0 0 0 0 -4.6491 -1.0909 6.4133 H 0 0 0 0 0 0 -6.7622 -0.8804 5.1975 H 0 0 0 0 0 0 -2.5445 -0.3281 7.1684 H 0 0 0 0 0 0 -1.0508 -1.2360 6.9665 H 0 0 0 0 0 0 -2.5859 -2.0961 6.9602 H 0 0 0 0 0 0 -9.8523 2.2644 -0.4154 H 0 0 0 0 0 0 -10.0490 3.8723 -2.2952 H 0 0 0 0 0 0 -8.8098 3.4685 -4.4203 H 0 0 0 0 0 0 -7.3622 1.4492 -4.6458 H 0 0 0 0 0 0 -7.1621 -0.1553 -2.7574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M CHG 2 6 1 21 -1 M END > ZINC02354485 > 3_R_8_5_2_4 > 7_S_6_8_11_10 > 8_S_9_7_3 > 41.1389 > 9.13252e-05 > 1 > 3_R_8_5_2_4 > 7_S_6_8_11_10 > 8_S_9_7_3 > 3_R_8_5_2_4 > 7_S_6_8_11_10 > 8_S_9_7_3 > ZINC02354485-688 $$$$ ZINC02356504 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.2664 3.6036 -1.1975 C 0 0 0 0 0 0 3.6130 3.6864 0.1865 C 0 0 0 0 0 0 2.2171 4.0785 0.0925 N 0 0 0 0 0 0 1.1267 3.2133 -0.0404 C 0 0 0 0 0 0 1.0914 1.8054 -0.1224 C 0 0 0 0 0 0 -0.1388 1.1348 -0.2469 C 0 0 0 0 0 0 -1.3373 1.8695 -0.2891 C 0 0 0 0 0 0 -1.3051 3.2749 -0.2105 C 0 0 0 0 0 0 -0.0794 3.9705 -0.0879 C 0 0 0 0 0 0 0.2988 5.3523 0.0051 C 0 0 0 0 0 0 1.7186 5.3847 0.1100 C 0 0 0 0 0 0 2.3999 6.6143 0.2143 C 0 0 0 0 0 0 1.6829 7.8242 0.2117 C 0 0 0 0 0 0 0.2769 7.8095 0.1019 C 0 0 0 0 0 0 -0.4044 6.5773 0.0099 C 0 0 0 0 0 0 -0.5047 9.1069 0.0623 C 0 0 0 0 0 0 0.1327 9.7347 -2.2627 C 0 0 0 0 0 0 -0.4021 9.8487 -3.7000 C 0 0 0 0 0 0 -1.5335 10.7888 -3.7551 N 0 0 0 0 0 0 -2.6103 10.5675 -2.7767 C 0 0 0 0 0 0 -2.0284 10.4391 -1.3589 C 0 0 0 0 0 0 -1.3734 12.3093 -4.5580 S 0 0 0 0 0 0 -0.4717 12.1014 -5.6943 O 0 0 0 0 0 0 -2.7258 12.8455 -4.7343 O 0 0 0 0 0 0 -0.5126 13.3441 -3.3391 C 0 0 0 0 0 0 4.2321 4.5657 -1.7088 H 0 0 0 0 0 0 5.3117 3.3046 -1.1171 H 0 0 0 0 0 0 3.7590 2.8717 -1.8270 H 0 0 0 0 0 0 4.1416 4.4009 0.8176 H 0 0 0 0 0 0 3.6772 2.7245 0.6960 H 0 0 0 0 0 0 2.0063 1.2326 -0.0902 H 0 0 0 0 0 0 -0.1627 0.0559 -0.3076 H 0 0 0 0 0 0 -2.2819 1.3527 -0.3816 H 0 0 0 0 0 0 -2.2322 3.8264 -0.2434 H 0 0 0 0 0 0 3.4773 6.6284 0.2987 H 0 0 0 0 0 0 2.2287 8.7535 0.2977 H 0 0 0 0 0 0 -1.4821 6.5406 -0.0567 H 0 0 0 0 0 0 -1.3582 9.0009 0.7349 H 0 0 0 0 0 0 0.0966 9.9310 0.4514 H 0 0 0 0 0 0 0.6154 10.6661 -1.9619 H 0 0 0 0 0 0 0.9056 8.9647 -2.2454 H 0 0 0 0 0 0 -0.7327 8.8777 -4.0727 H 0 0 0 0 0 0 0.3926 10.1718 -4.3756 H 0 0 0 0 0 0 -3.1609 9.6684 -3.0585 H 0 0 0 0 0 0 -3.3334 11.3847 -2.8175 H 0 0 0 0 0 0 -2.8341 10.1823 -0.6685 H 0 0 0 0 0 0 -1.6263 11.3978 -1.0261 H 0 0 0 0 0 0 0.4708 12.9358 -3.1261 H 0 0 0 0 0 0 -0.3830 14.3253 -3.7981 H 0 0 0 0 0 0 -1.1215 13.4629 -2.4480 H 0 0 0 0 0 0 -0.9670 9.3999 -1.3170 N 0 3 0 0 0 0 -1.3806 8.5431 -1.6579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02356504 > -33.2953 > 6.18063e-05 > 1 > ZINC02356504-689 $$$$ ZINC02358520 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.2791 5.7398 -1.4807 C 0 0 0 0 0 0 -1.2181 4.2088 -1.4378 C 0 0 0 0 0 0 -1.4849 3.6506 -0.0296 C 0 0 0 0 0 0 -1.4166 2.1290 0.0217 C 0 0 0 0 0 0 -2.5397 1.3873 0.0756 C 0 0 0 0 0 0 -2.5196 -0.0905 0.1137 C 0 0 0 0 0 0 -3.5484 -0.7569 0.1671 O 0 0 0 0 0 0 -1.2854 -0.6736 0.0835 O 0 0 0 0 0 0 -0.1058 0.0392 0.0390 C 0 0 0 0 0 0 -0.1051 1.4529 0.0123 C 0 0 0 0 0 0 1.1253 2.1463 -0.0068 C 0 0 0 0 0 0 2.3444 1.4399 -0.0146 C 0 0 0 0 0 0 2.3450 0.0255 -0.0083 C 0 0 0 0 0 0 1.1171 -0.6722 0.0294 C 0 0 0 0 0 0 1.0900 -2.1938 0.0621 C 0 0 0 0 0 0 3.5243 -0.6870 0.0141 O 0 0 0 0 0 0 4.6681 -0.0552 -0.4682 C 0 0 0 0 0 0 3.6554 2.2018 -0.0251 C 0 0 0 0 0 0 6.1000 1.9866 0.1823 C 0 0 0 0 0 0 7.2002 1.1884 0.8532 C 0 0 0 0 0 0 7.3805 1.2582 2.2510 C 0 0 0 0 0 0 8.3946 0.4997 2.8648 C 0 0 0 0 0 0 9.2312 -0.3273 2.0909 C 0 0 0 0 0 0 9.0649 -0.3978 0.6865 C 0 0 0 0 0 0 8.0500 0.3675 0.0814 C 0 0 0 0 0 0 9.8307 -1.1751 -0.1514 O 0 0 0 0 0 0 10.8979 -1.9237 0.4157 C 0 0 0 0 0 0 -1.0984 6.1091 -2.4908 H 0 0 0 0 0 0 -2.2591 6.1046 -1.1699 H 0 0 0 0 0 0 -0.5328 6.1884 -0.8247 H 0 0 0 0 0 0 -0.2469 3.8802 -1.8064 H 0 0 0 0 0 0 -1.9558 3.8036 -2.1328 H 0 0 0 0 0 0 -2.4878 3.9630 0.2679 H 0 0 0 0 0 0 -0.8170 4.0830 0.7158 H 0 0 0 0 0 0 -3.5120 1.8577 0.0832 H 0 0 0 0 0 0 1.1376 3.2260 -0.0159 H 0 0 0 0 0 0 0.4575 -2.5774 -0.7394 H 0 0 0 0 0 0 2.0763 -2.6406 -0.0572 H 0 0 0 0 0 0 0.6764 -2.5403 1.0097 H 0 0 0 0 0 0 5.5171 -0.7084 -0.2606 H 0 0 0 0 0 0 4.5963 0.1064 -1.5460 H 0 0 0 0 0 0 3.6008 3.0378 0.6742 H 0 0 0 0 0 0 3.8007 2.6162 -1.0244 H 0 0 0 0 0 0 6.3316 2.1388 -0.8737 H 0 0 0 0 0 0 6.0709 2.9766 0.6414 H 0 0 0 0 0 0 6.7605 1.8927 2.8693 H 0 0 0 0 0 0 8.5402 0.5513 3.9353 H 0 0 0 0 0 0 9.9979 -0.8945 2.5983 H 0 0 0 0 0 0 7.9416 0.3090 -0.9927 H 0 0 0 0 0 0 11.6257 -1.2748 0.9050 H 0 0 0 0 0 0 10.5324 -2.6610 1.1317 H 0 0 0 0 0 0 11.4191 -2.4640 -0.3747 H 0 0 0 0 0 0 4.7859 1.3181 0.3299 N 0 3 2 0 0 0 4.6880 1.1014 1.3120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 53 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02358520 > 53_S_17_18_19_54 > 20.1286 > 8.05149e-05 > 1 > 53_S_17_18_19_54 > 53_S_17_18_19_54 > ZINC02358520-690 $$$$ ZINC02358545 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.0501 -8.6747 2.6460 C 0 0 0 0 0 0 -1.2394 -7.7687 3.0040 C 0 0 0 0 0 0 -2.8038 -6.0797 2.1186 C 0 0 0 0 0 0 -3.0415 -5.0393 1.0140 C 0 0 0 0 0 0 -1.9791 -4.0339 0.9183 N 0 0 0 0 0 0 -0.6066 -4.5433 0.9982 C 0 0 0 0 0 0 -0.4108 -5.6071 2.0938 C 0 0 0 0 0 0 -2.2528 -2.8762 0.1869 C 0 0 0 0 0 0 -3.2017 -2.7602 -0.6655 N 0 0 0 0 0 0 -3.2040 -1.4796 -1.1976 C 0 0 0 0 0 0 -4.0272 -1.1209 -2.0371 O 0 0 0 0 0 0 -2.1483 -0.6031 -0.6757 C 0 0 0 0 0 0 -2.0214 0.6880 -1.0532 C 0 0 0 0 0 0 -0.9934 1.6602 -0.6427 C 0 0 0 0 0 0 0.3496 1.2957 -0.3947 C 0 0 0 0 0 0 1.2904 2.2624 0.0106 C 0 0 0 0 0 0 0.8964 3.6028 0.1778 C 0 0 0 0 0 0 -0.4419 3.9786 -0.0593 C 0 0 0 0 0 0 -1.3752 3.0082 -0.4732 C 0 0 0 0 0 0 -0.8491 5.2798 0.0857 O 0 0 0 0 0 0 -0.6524 5.8756 1.3046 C 0 0 0 0 0 0 -1.2540 5.3578 2.4719 C 0 0 0 0 0 0 -1.0461 5.9885 3.7145 C 0 0 0 0 0 0 -0.2402 7.1412 3.7931 C 0 0 0 0 0 0 0.3551 7.6642 2.6285 C 0 0 0 0 0 0 0.1465 7.0332 1.3864 C 0 0 0 0 0 0 -1.1935 -1.4836 0.5119 S 0 0 0 0 0 0 0.0076 -9.5151 3.3401 H 0 0 0 0 0 0 -0.1459 -9.0957 1.6442 H 0 0 0 0 0 0 0.9070 -8.1563 2.7067 H 0 0 0 0 0 0 -1.1181 -7.3612 4.0098 H 0 0 0 0 0 0 -2.1326 -8.3959 3.0368 H 0 0 0 0 0 0 -2.9321 -5.6121 3.0972 H 0 0 0 0 0 0 -3.5651 -6.8583 2.0425 H 0 0 0 0 0 0 -3.9997 -4.5452 1.1931 H 0 0 0 0 0 0 -3.1364 -5.5333 0.0449 H 0 0 0 0 0 0 -0.3453 -4.9597 0.0235 H 0 0 0 0 0 0 0.1037 -3.7351 1.1768 H 0 0 0 0 0 0 -0.4478 -5.1294 3.0751 H 0 0 0 0 0 0 0.5888 -6.0306 1.9937 H 0 0 0 0 0 0 -2.7193 1.0690 -1.7872 H 0 0 0 0 0 0 0.6801 0.2793 -0.5406 H 0 0 0 0 0 0 2.3181 1.9798 0.1861 H 0 0 0 0 0 0 1.6191 4.3453 0.4846 H 0 0 0 0 0 0 -2.3960 3.3112 -0.6559 H 0 0 0 0 0 0 -1.8759 4.4770 2.4118 H 0 0 0 0 0 0 -1.5080 5.5908 4.6063 H 0 0 0 0 0 0 -0.0826 7.6277 4.7453 H 0 0 0 0 0 0 0.9685 8.5518 2.6864 H 0 0 0 0 0 0 0.5989 7.4367 0.4923 H 0 0 0 0 0 0 -1.4465 -6.6694 2.0229 N 0 3 0 0 0 0 -1.3869 -7.0836 1.1023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 51 1 0 0 0 8 27 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02358545 > 61.6266 > 7.24125e-05 > 1 > ZINC02358545-691 $$$$ ZINC02361546 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.0840 3.7910 3.1677 C 0 0 0 0 0 0 5.2652 3.2356 1.7526 C 0 0 0 0 0 0 4.0930 2.5355 1.3764 O 0 0 0 0 0 0 4.0145 1.9883 0.1498 C 0 0 0 0 0 0 4.9088 2.0659 -0.6952 O 0 0 0 0 0 0 2.7267 1.2812 -0.0630 C 0 0 0 0 0 0 1.4826 1.9697 0.0773 C 0 0 0 0 0 0 0.2847 1.2353 -0.1039 C 0 0 0 0 0 0 0.2424 -0.0717 -0.4144 N 0 0 0 0 0 0 1.4478 -0.6888 -0.5514 C 0 0 0 0 0 0 2.7470 -0.1064 -0.4010 C 0 0 0 0 0 0 3.7968 -1.1085 -0.6202 C 0 0 0 0 0 0 3.2679 -2.3569 -0.8869 C 0 0 0 0 0 0 1.5302 -2.3909 -0.9503 S 0 0 0 0 0 0 3.9436 -3.6276 -1.1749 C 0 0 0 0 0 0 4.8162 -3.6811 -2.0438 O 0 0 0 0 0 0 3.5488 -4.8334 -0.3860 C 0 0 0 0 0 0 3.0261 -4.7290 0.9260 C 0 0 0 0 0 0 2.6720 -5.8857 1.6482 C 0 0 0 0 0 0 2.8447 -7.1578 1.0710 C 0 0 0 0 0 0 3.3766 -7.2737 -0.2269 C 0 0 0 0 0 0 3.7305 -6.1173 -0.9496 C 0 0 0 0 0 0 5.1705 -0.7952 -0.5436 N 0 0 0 0 0 0 -1.0893 1.8808 0.0072 C 0 0 0 0 0 0 -1.0755 3.2485 0.6978 C 0 0 0 0 0 0 0.0589 4.1161 0.1532 C 0 0 0 0 0 0 1.4224 3.4651 0.4156 C 0 0 0 0 0 0 4.2359 4.4744 3.2150 H 0 0 0 0 0 0 4.9096 2.9877 3.8838 H 0 0 0 0 0 0 5.9722 4.3364 3.4867 H 0 0 0 0 0 0 6.1242 2.5639 1.7170 H 0 0 0 0 0 0 5.4539 4.0492 1.0506 H 0 0 0 0 0 0 2.8980 -3.7621 1.3918 H 0 0 0 0 0 0 2.2712 -5.7968 2.6478 H 0 0 0 0 0 0 2.5743 -8.0448 1.6257 H 0 0 0 0 0 0 3.5161 -8.2500 -0.6687 H 0 0 0 0 0 0 4.1427 -6.2174 -1.9445 H 0 0 0 0 0 0 5.8235 -1.4382 -0.9775 H 0 0 0 0 0 0 5.4324 0.1776 -0.6930 H 0 0 0 0 0 0 -1.4830 1.9879 -1.0042 H 0 0 0 0 0 0 -1.7689 1.2091 0.5338 H 0 0 0 0 0 0 -0.9339 3.1101 1.7705 H 0 0 0 0 0 0 -2.0390 3.7425 0.5711 H 0 0 0 0 0 0 0.0290 5.1127 0.5953 H 0 0 0 0 0 0 -0.0795 4.2512 -0.9207 H 0 0 0 0 0 0 1.6669 3.5784 1.4728 H 0 0 0 0 0 0 2.1798 4.0148 -0.1447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02361546 > 57.7323 > 4.85274e-05 > 1 > ZINC02361546-692 $$$$ ZINC02363201 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.5661 8.3718 -1.6578 C 0 0 0 0 0 0 -8.5820 7.2284 -1.4676 C 0 0 0 0 0 0 -7.4788 7.1250 -2.2313 C 0 0 0 0 0 0 -6.5017 6.0504 -2.0934 C 0 0 0 0 0 0 -5.5259 5.9923 -2.8445 O 0 0 0 0 0 0 -6.7434 5.1247 -1.1155 N 0 0 0 0 0 0 -7.9063 5.1768 -0.2592 C 0 0 0 0 0 0 -8.8459 6.2255 -0.4242 C 0 0 0 0 0 0 -9.9909 6.2886 0.4031 C 0 0 0 0 0 0 -10.2091 5.3192 1.3970 C 0 0 0 0 0 0 -9.2815 4.2798 1.5724 C 0 0 0 0 0 0 -8.1402 4.2086 0.7530 C 0 0 0 0 0 0 -5.7505 4.0471 -0.9281 C 0 0 0 0 0 0 -4.7982 4.3557 0.2414 C 0 0 1 0 0 0 -5.3308 4.4774 1.1850 H 0 0 0 0 0 0 -3.7483 3.3159 0.3931 C 0 0 0 0 0 0 -2.5499 3.8527 0.2057 C 0 0 0 0 0 0 -2.6309 5.2055 -0.0739 N 0 0 0 0 0 0 -4.0433 5.5300 -0.0391 O 0 0 0 0 0 0 -1.2574 3.1392 0.1464 C 0 0 0 0 0 0 -0.1262 3.7905 0.6807 C 0 0 0 0 0 0 1.1326 3.1642 0.6776 C 0 0 0 0 0 0 1.2775 1.8654 0.1375 C 0 0 0 0 0 0 0.1448 1.2185 -0.3941 C 0 0 0 0 0 0 -1.1327 1.8358 -0.4012 C 0 0 0 0 0 0 -2.2553 1.2324 -0.9342 O 0 0 0 0 0 0 -2.1203 -0.0446 -1.5407 C 0 0 0 0 0 0 2.4682 1.1732 0.0922 O 0 0 0 0 0 0 3.6283 1.7992 0.6205 C 0 0 0 0 0 0 -9.2509 9.0407 -2.4592 H 0 0 0 0 0 0 -10.5539 7.9884 -1.9153 H 0 0 0 0 0 0 -9.6463 8.9631 -0.7451 H 0 0 0 0 0 0 -7.2894 7.8661 -2.9925 H 0 0 0 0 0 0 -10.7157 7.0804 0.2901 H 0 0 0 0 0 0 -11.0859 5.3759 2.0260 H 0 0 0 0 0 0 -9.4440 3.5355 2.3387 H 0 0 0 0 0 0 -7.4588 3.3936 0.9365 H 0 0 0 0 0 0 -5.1567 3.8718 -1.8269 H 0 0 0 0 0 0 -6.2534 3.0931 -0.7806 H 0 0 0 0 0 0 -3.9658 2.2763 0.5882 H 0 0 0 0 0 0 -2.2659 5.4927 -0.9732 H 0 0 0 0 0 0 -0.2243 4.7777 1.1087 H 0 0 0 0 0 0 1.9681 3.7009 1.0997 H 0 0 0 0 0 0 0.2927 0.2301 -0.7993 H 0 0 0 0 0 0 -1.4241 -0.0168 -2.3800 H 0 0 0 0 0 0 -1.7922 -0.7955 -0.8207 H 0 0 0 0 0 0 -3.0885 -0.3617 -1.9277 H 0 0 0 0 0 0 4.4805 1.1287 0.5103 H 0 0 0 0 0 0 3.8629 2.7205 0.0856 H 0 0 0 0 0 0 3.5153 2.0161 1.6835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02363201 > 14_R_19_13_16_15 > 42.2106 > 5.73962e-05 > 1 > 14_R_19_13_16_15 > 14_R_19_13_16_15 > ZINC02363201-693 $$$$ ZINC02364536 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -9.9666 3.5415 2.4571 C 0 0 0 0 0 0 -10.5657 2.9433 1.1700 C 0 0 0 0 0 0 -10.5401 4.9889 -0.2829 C 0 0 0 0 0 0 -12.0668 5.1317 -0.4025 C 0 0 0 0 0 0 -8.6201 3.4346 -0.3453 C 0 0 0 0 0 0 -8.1508 1.9704 -0.4592 C 0 0 0 0 0 0 -6.6817 1.8657 -0.8909 C 0 0 0 0 0 0 -6.2602 0.4812 -1.0088 N 0 0 0 0 0 0 -4.9790 0.1788 -1.4813 C 0 0 0 0 0 0 -4.3282 -1.0050 -1.7464 C 0 0 0 0 0 0 -3.0577 -0.6894 -2.2059 N 0 0 0 0 0 0 -2.9913 0.6406 -2.2105 C 0 0 0 0 0 0 -4.1408 1.2242 -1.7634 O 0 0 0 0 0 0 -1.8837 1.5130 -2.5911 C 0 0 0 0 0 0 -1.7471 2.7723 -1.9638 C 0 0 0 0 0 0 -0.6915 3.6366 -2.3161 C 0 0 0 0 0 0 0.2316 3.2499 -3.3058 C 0 0 0 0 0 0 0.0944 2.0025 -3.9443 C 0 0 0 0 0 0 -0.9597 1.1360 -3.5943 C 0 0 0 0 0 0 -1.0779 -0.0450 -4.2457 F 0 0 0 0 0 0 -4.7950 -2.3434 -1.6053 C 0 0 0 0 0 0 -5.2108 -3.4164 -1.4762 N 0 0 0 0 0 0 -8.8838 3.4253 2.5065 H 0 0 0 0 0 0 -10.2025 4.5992 2.5750 H 0 0 0 0 0 0 -10.3738 3.0321 3.3321 H 0 0 0 0 0 0 -11.6529 3.0005 1.2228 H 0 0 0 0 0 0 -10.3590 1.8732 1.1435 H 0 0 0 0 0 0 -10.1621 5.6278 0.5167 H 0 0 0 0 0 0 -10.1069 5.3821 -1.2046 H 0 0 0 0 0 0 -12.3302 6.1564 -0.6708 H 0 0 0 0 0 0 -12.4793 4.4833 -1.1767 H 0 0 0 0 0 0 -12.5824 4.9181 0.5342 H 0 0 0 0 0 0 -8.0465 3.9570 0.4220 H 0 0 0 0 0 0 -8.3771 3.9316 -1.2864 H 0 0 0 0 0 0 -8.7718 1.4370 -1.1809 H 0 0 0 0 0 0 -8.2615 1.4590 0.4978 H 0 0 0 0 0 0 -6.0358 2.3704 -0.1695 H 0 0 0 0 0 0 -6.5325 2.3623 -1.8520 H 0 0 0 0 0 0 -6.9011 -0.2665 -0.7700 H 0 0 0 0 0 0 -2.4484 3.0738 -1.1997 H 0 0 0 0 0 0 -0.5859 4.5948 -1.8264 H 0 0 0 0 0 0 1.0443 3.9086 -3.5785 H 0 0 0 0 0 0 0.7966 1.7044 -4.7094 H 0 0 0 0 0 0 -10.0843 3.5809 -0.0941 N 0 3 0 0 0 0 -10.5290 3.0635 -0.8413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 44 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 21 22 3 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02364536 > 78.295 > 7.81285e-05 > 1 > ZINC02364536-694 $$$$ ZINC02367367 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.7201 10.8990 0.1568 C 0 0 0 0 0 0 -2.7058 11.8859 0.0924 C 0 0 0 0 0 0 -1.3415 11.5210 0.0326 C 0 0 0 0 0 0 -1.0310 10.1461 0.0390 C 0 0 0 0 0 0 -2.0291 9.1769 0.1055 C 0 0 0 0 0 0 -3.3897 9.5253 0.1645 C 0 0 0 0 0 0 -1.3873 7.8733 0.0936 C 0 0 0 0 0 0 -1.9846 6.7317 0.1332 N 0 0 0 0 0 0 -1.2557 5.5813 0.1140 N 0 0 0 0 0 0 -1.7852 4.3517 0.1186 C 0 0 0 0 0 0 -2.9960 4.1361 0.1308 O 0 0 0 0 0 0 -0.8073 3.2465 0.1018 C 0 0 0 0 0 0 -0.9978 1.8918 0.1058 C 0 0 0 0 0 0 0.2947 1.2971 0.0850 C 0 0 0 0 0 0 1.1849 2.3328 0.0693 C 0 0 0 0 0 0 0.5316 3.5285 0.0777 O 0 0 0 0 0 0 0.0719 8.1741 0.0061 C 0 0 0 0 0 0 0.9856 7.3523 -0.0857 O 0 0 0 0 0 0 0.2266 9.5116 -0.0118 N 0 0 0 0 0 0 1.5152 10.1990 -0.0718 C 0 0 0 0 0 0 2.4173 9.3596 -2.2352 C 0 0 0 0 0 0 2.8805 9.7670 -3.6455 C 0 0 0 0 0 0 4.0376 10.7719 -3.5849 C 0 0 0 0 0 0 3.6444 11.9756 -2.7194 C 0 0 0 0 0 0 3.1779 11.5233 -1.3248 C 0 0 0 0 0 0 -4.7586 11.1983 0.2047 H 0 0 0 0 0 0 -2.9856 12.9310 0.0947 H 0 0 0 0 0 0 -0.5851 12.2907 -0.0062 H 0 0 0 0 0 0 -4.1577 8.7647 0.2161 H 0 0 0 0 0 0 -0.2451 5.6750 0.0954 H 0 0 0 0 0 0 -1.9599 1.3989 0.1234 H 0 0 0 0 0 0 0.5403 0.2444 0.0833 H 0 0 0 0 0 0 2.2642 2.3907 0.0532 H 0 0 0 0 0 0 1.4163 11.1090 0.5218 H 0 0 0 0 0 0 2.2616 9.6040 0.4607 H 0 0 0 0 0 0 3.1996 8.7863 -1.7331 H 0 0 0 0 0 0 1.5619 8.6918 -2.3397 H 0 0 0 0 0 0 2.0476 10.1964 -4.2052 H 0 0 0 0 0 0 3.1909 8.8814 -4.2037 H 0 0 0 0 0 0 4.3054 11.1006 -4.5910 H 0 0 0 0 0 0 4.9279 10.2911 -3.1748 H 0 0 0 0 0 0 2.8575 12.5468 -3.2153 H 0 0 0 0 0 0 4.4948 12.6540 -2.6260 H 0 0 0 0 0 0 2.8715 12.4006 -0.7520 H 0 0 0 0 0 0 4.0124 11.0723 -0.7833 H 0 0 0 0 0 0 2.0535 10.5507 -1.4142 N 0 3 0 0 0 0 1.3078 11.0207 -1.9082 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02367367 > 86.6966 > 5.41029e-05 > 1 > ZINC02367367-695 $$$$ ZINC02371900 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.2340 11.0883 1.8108 C 0 0 0 0 0 0 0.7151 10.9531 0.3737 C 0 0 0 0 0 0 -0.4523 10.1418 0.3333 O 0 0 0 0 0 0 -1.6825 10.6763 0.4839 C 0 0 0 0 0 0 -1.8552 11.8871 0.6373 O 0 0 0 0 0 0 -2.7889 9.6952 0.4283 C 0 0 0 0 0 0 -4.1679 10.0880 0.2672 C 0 0 0 0 0 0 -5.0365 9.0291 0.2969 C 0 0 0 0 0 0 -4.2094 7.5200 0.4842 S 0 0 0 0 0 0 -2.6449 8.3181 0.5438 C 0 0 0 0 0 0 -1.5009 7.5817 0.7637 N 0 0 0 0 0 0 -1.3022 6.4635 0.1854 C 0 0 0 0 0 0 -0.0695 5.6337 0.3382 C 0 0 0 0 0 0 -0.0990 4.2173 0.1357 C 0 0 0 0 0 0 -1.2938 3.5062 -0.1649 C 0 0 0 0 0 0 -1.2842 2.1121 -0.3613 C 0 0 0 0 0 0 -0.0827 1.3924 -0.2582 C 0 0 0 0 0 0 1.1090 2.0698 0.0487 C 0 0 0 0 0 0 1.1049 3.4659 0.2481 C 0 0 0 0 0 0 2.3181 4.1016 0.5647 C 0 0 0 0 0 0 2.3497 5.4862 0.7770 C 0 0 0 0 0 0 1.1755 6.2493 0.6678 C 0 0 0 0 0 0 1.3009 7.5961 0.8763 O 0 0 0 0 0 0 -6.5236 9.1111 0.1750 C 0 0 0 0 0 0 -6.1747 11.4897 -0.3730 C 0 0 0 0 0 0 -4.7129 11.4874 0.1201 C 0 0 0 0 0 0 -8.4496 10.6597 0.1504 C 0 0 0 0 0 0 0.5047 11.5816 2.4534 H 0 0 0 0 0 0 1.4590 10.1119 2.2411 H 0 0 0 0 0 0 2.1502 11.6785 1.8353 H 0 0 0 0 0 0 1.4783 10.4759 -0.2416 H 0 0 0 0 0 0 0.5321 11.9345 -0.0668 H 0 0 0 0 0 0 -2.0550 6.0716 -0.5018 H 0 0 0 0 0 0 -2.2512 3.9947 -0.2438 H 0 0 0 0 0 0 -2.2027 1.5903 -0.5890 H 0 0 0 0 0 0 -0.0742 0.3221 -0.4082 H 0 0 0 0 0 0 2.0288 1.5085 0.1333 H 0 0 0 0 0 0 3.2319 3.5315 0.6512 H 0 0 0 0 0 0 3.2850 5.9690 1.0222 H 0 0 0 0 0 0 0.4524 8.0298 0.8865 H 0 0 0 0 0 0 -6.9950 8.4469 0.9017 H 0 0 0 0 0 0 -6.8210 8.7611 -0.8153 H 0 0 0 0 0 0 -6.5859 12.4962 -0.2775 H 0 0 0 0 0 0 -6.2072 11.2376 -1.4350 H 0 0 0 0 0 0 -4.6407 12.0103 1.0754 H 0 0 0 0 0 0 -4.1110 12.0659 -0.5831 H 0 0 0 0 0 0 -8.7041 10.4729 -0.8945 H 0 0 0 0 0 0 -9.0197 9.9626 0.7670 H 0 0 0 0 0 0 -8.7820 11.6678 0.4038 H 0 0 0 0 0 0 -6.9949 10.5063 0.3859 N 0 3 1 0 0 0 -6.8302 10.7036 1.3642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 50 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02371900 > 50_R_24_25_27_51 > 65.0802 > 0.000100137 > 1 > 50_R_24_25_27_51 > 50_R_24_25_27_51 > ZINC02371900-696 $$$$ ZINC02377889 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 10.9182 2.5602 0.8985 C 0 0 0 0 0 0 10.8613 2.9517 -0.5903 C 0 0 0 0 0 0 10.4661 0.6865 -1.5947 C 0 0 0 0 0 0 11.8124 0.5899 -2.3320 C 0 0 0 0 0 0 8.5319 2.1235 -1.0482 C 0 0 0 0 0 0 7.8965 3.5245 -1.1518 C 0 0 0 0 0 0 6.3798 3.4865 -0.9225 C 0 0 0 0 0 0 5.7892 4.8086 -1.0331 N 0 0 0 0 0 0 4.4074 4.9647 -0.8820 C 0 0 0 0 0 0 3.5801 6.0638 -0.8426 C 0 0 0 0 0 0 2.2828 5.6052 -0.6622 N 0 0 0 0 0 0 2.3702 4.2769 -0.5970 C 0 0 0 0 0 0 3.6533 3.8332 -0.7308 O 0 0 0 0 0 0 1.3124 3.2745 -0.4264 C 0 0 0 0 0 0 1.5450 1.9752 -0.9340 C 0 0 0 0 0 0 0.5785 0.9609 -0.8002 C 0 0 0 0 0 0 -0.6359 1.2345 -0.1485 C 0 0 0 0 0 0 -0.8790 2.5187 0.3706 C 0 0 0 0 0 0 0.0848 3.5433 0.2430 C 0 0 0 0 0 0 -0.2361 4.9043 0.8412 C 0 0 0 0 0 0 3.9071 7.4456 -0.9542 C 0 0 0 0 0 0 4.2073 8.5600 -1.0458 N 0 0 0 0 0 0 9.9469 2.6372 1.3876 H 0 0 0 0 0 0 11.2979 1.5498 1.0503 H 0 0 0 0 0 0 11.5908 3.2300 1.4369 H 0 0 0 0 0 0 11.8722 2.9505 -0.9980 H 0 0 0 0 0 0 10.5443 3.9913 -0.6745 H 0 0 0 0 0 0 10.5261 0.1802 -0.6301 H 0 0 0 0 0 0 9.7375 0.1219 -2.1795 H 0 0 0 0 0 0 12.0538 -0.4536 -2.5418 H 0 0 0 0 0 0 11.7930 1.1115 -3.2899 H 0 0 0 0 0 0 12.6416 0.9840 -1.7438 H 0 0 0 0 0 0 8.3892 1.7167 -0.0458 H 0 0 0 0 0 0 7.9787 1.4617 -1.7175 H 0 0 0 0 0 0 8.0965 3.9519 -2.1359 H 0 0 0 0 0 0 8.3358 4.1979 -0.4148 H 0 0 0 0 0 0 6.1543 3.0812 0.0662 H 0 0 0 0 0 0 5.9033 2.8270 -1.6509 H 0 0 0 0 0 0 6.3850 5.6247 -1.1068 H 0 0 0 0 0 0 2.4706 1.7508 -1.4431 H 0 0 0 0 0 0 0.7648 -0.0257 -1.1997 H 0 0 0 0 0 0 -1.3830 0.4601 -0.0451 H 0 0 0 0 0 0 -1.8173 2.7119 0.8716 H 0 0 0 0 0 0 -0.3723 5.6451 0.0525 H 0 0 0 0 0 0 -1.1529 4.8772 1.4308 H 0 0 0 0 0 0 0.5661 5.2397 1.4989 H 0 0 0 0 0 0 9.9752 2.0854 -1.4272 N 0 3 0 0 0 0 10.0102 2.4843 -2.3564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 47 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 3 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02377889 > 77.7786 > 9.66079e-05 > 1 > ZINC02377889-697 $$$$ ZINC02380058 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.0823 3.6593 -1.7951 C 0 0 0 0 0 0 3.7254 4.0225 -0.3495 C 0 0 0 0 0 0 2.2885 4.1277 -0.1686 N 0 0 0 0 0 0 1.4246 3.0894 0.1932 C 0 0 0 0 0 0 1.6988 1.7318 0.4617 C 0 0 0 0 0 0 0.6564 0.8564 0.8174 C 0 0 0 0 0 0 -0.6632 1.3358 0.9051 C 0 0 0 0 0 0 -0.9399 2.6896 0.6349 C 0 0 0 0 0 0 0.0920 3.5869 0.2743 C 0 0 0 0 0 0 0.1505 4.9815 -0.0614 C 0 0 0 0 0 0 1.5148 5.2808 -0.3343 C 0 0 0 0 0 0 1.8969 6.5847 -0.7066 C 0 0 0 0 0 0 0.9323 7.6031 -0.8072 C 0 0 0 0 0 0 -0.4247 7.3329 -0.5366 C 0 0 0 0 0 0 -0.8031 6.0196 -0.1669 C 0 0 0 0 0 0 -1.3363 8.4163 -0.6640 N 0 0 0 0 0 0 -2.6545 8.4739 -0.4224 C 0 0 0 0 0 0 -3.3849 7.5650 -0.0238 O 0 0 0 0 0 0 -3.2705 9.8659 -0.6931 C 0 0 0 0 0 0 -2.6141 10.7881 -1.1810 O 0 0 0 0 0 0 -4.5626 9.9716 -0.3645 N 0 0 0 0 0 0 -5.3525 11.1908 -0.4597 C 0 0 0 0 0 0 -5.6377 11.5762 -1.9302 C 0 0 0 0 0 0 -6.2353 13.4272 -3.4402 C 0 0 0 0 0 0 -7.7550 12.8380 -1.6038 C 0 0 0 0 0 0 3.6416 2.7029 -2.0783 H 0 0 0 0 0 0 3.7164 4.4141 -2.4916 H 0 0 0 0 0 0 5.1619 3.5805 -1.9227 H 0 0 0 0 0 0 4.1884 4.9680 -0.0667 H 0 0 0 0 0 0 4.1148 3.2730 0.3399 H 0 0 0 0 0 0 2.7087 1.3559 0.3949 H 0 0 0 0 0 0 0.8693 -0.1827 1.0230 H 0 0 0 0 0 0 -1.4645 0.6647 1.1787 H 0 0 0 0 0 0 -1.9552 3.0509 0.7020 H 0 0 0 0 0 0 2.9321 6.8069 -0.9176 H 0 0 0 0 0 0 1.2515 8.5944 -1.0940 H 0 0 0 0 0 0 -1.8286 5.7625 0.0439 H 0 0 0 0 0 0 -0.9553 9.2984 -0.9776 H 0 0 0 0 0 0 -4.9535 9.1243 0.0384 H 0 0 0 0 0 0 -6.2771 11.0226 0.0929 H 0 0 0 0 0 0 -4.8182 11.9931 0.0540 H 0 0 0 0 0 0 -4.6897 11.6472 -2.4667 H 0 0 0 0 0 0 -6.2063 10.7876 -2.4273 H 0 0 0 0 0 0 -6.7192 12.7740 -4.1689 H 0 0 0 0 0 0 -6.7023 14.4113 -3.5079 H 0 0 0 0 0 0 -5.1911 13.5458 -3.7356 H 0 0 0 0 0 0 -7.8294 12.5659 -0.5506 H 0 0 0 0 0 0 -8.2268 13.8164 -1.7110 H 0 0 0 0 0 0 -8.3417 12.1207 -2.1808 H 0 0 0 0 0 0 -6.3446 12.8774 -2.0662 N 0 3 0 0 0 0 -5.8517 13.5306 -1.4704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 50 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 50 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02380058 > 29.3085 > 6.17097e-05 > 1 > ZINC02380058-698 $$$$ ZINC02380975 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.9020 0.1220 -9.6062 C 0 0 0 0 0 0 -1.8309 0.6831 -8.6379 C 0 0 0 0 0 0 -1.6384 2.1773 -8.9806 C 0 0 0 0 0 0 -0.5271 -0.1079 -8.8850 C 0 0 0 0 0 0 -2.3065 0.5127 -7.1653 C 0 0 0 0 0 0 -3.3864 -0.0479 -6.9591 O 0 0 0 0 0 0 -1.4722 1.0071 -6.0360 C 0 0 0 0 0 0 -1.9822 0.8958 -4.7827 C 0 0 0 0 0 0 -1.3936 1.2626 -3.5729 N 0 0 0 0 0 0 -0.0351 0.8805 -3.1889 C 0 0 0 0 0 0 -0.0272 0.0672 -1.8822 C 0 0 0 0 0 0 -2.1743 1.0836 -1.2276 C 0 0 0 0 0 0 -2.1838 1.9059 -2.5281 C 0 0 0 0 0 0 -0.7077 0.0399 0.4899 C 0 0 0 0 0 0 -1.1682 0.9144 1.6410 C 0 0 0 0 0 0 -2.2764 0.6812 2.3677 C 0 0 0 0 0 0 -2.7732 1.4976 3.4887 C 0 0 0 0 0 0 -2.0649 2.6132 3.9963 C 0 0 0 0 0 0 -2.5904 3.3697 5.0621 C 0 0 0 0 0 0 -3.8290 3.0230 5.6317 C 0 0 0 0 0 0 -4.5416 1.9169 5.1345 C 0 0 0 0 0 0 -4.0158 1.1606 4.0694 C 0 0 0 0 0 0 -0.1822 1.5936 -6.1886 C 0 0 0 0 0 0 0.8831 2.0495 -6.2138 N 0 0 0 0 0 0 -3.8577 0.6368 -9.4931 H 0 0 0 0 0 0 -2.6012 0.2318 -10.6487 H 0 0 0 0 0 0 -3.0837 -0.9406 -9.4363 H 0 0 0 0 0 0 -0.7758 2.6222 -8.4868 H 0 0 0 0 0 0 -1.4807 2.3153 -10.0512 H 0 0 0 0 0 0 -2.5165 2.7665 -8.7106 H 0 0 0 0 0 0 -0.6166 -1.1421 -8.5486 H 0 0 0 0 0 0 -0.2859 -0.1397 -9.9484 H 0 0 0 0 0 0 0.3388 0.3288 -8.3900 H 0 0 0 0 0 0 -2.9648 0.4629 -4.6371 H 0 0 0 0 0 0 0.5705 1.7833 -3.0865 H 0 0 0 0 0 0 0.4340 0.2876 -3.9763 H 0 0 0 0 0 0 1.0049 -0.1061 -1.5725 H 0 0 0 0 0 0 -0.4703 -0.9146 -2.0618 H 0 0 0 0 0 0 -2.7343 0.1582 -1.3761 H 0 0 0 0 0 0 -2.6981 1.6443 -0.4520 H 0 0 0 0 0 0 -1.7814 2.9051 -2.3509 H 0 0 0 0 0 0 -3.2120 2.0520 -2.8667 H 0 0 0 0 0 0 -1.2992 -0.8771 0.4450 H 0 0 0 0 0 0 0.3208 -0.2601 0.6995 H 0 0 0 0 0 0 -0.5451 1.7680 1.8647 H 0 0 0 0 0 0 -2.8781 -0.1858 2.1301 H 0 0 0 0 0 0 -1.1091 2.9089 3.5942 H 0 0 0 0 0 0 -2.0420 4.2173 5.4486 H 0 0 0 0 0 0 -4.2309 3.6025 6.4513 H 0 0 0 0 0 0 -5.4922 1.6481 5.5733 H 0 0 0 0 0 0 -4.5816 0.3147 3.7060 H 0 0 0 0 0 0 -0.7819 0.7625 -0.8064 N 0 3 0 0 0 0 -0.3166 1.6501 -0.6791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 52 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 24 3 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02380975 > 81.4893 > 6.06714e-05 > 1 > ZINC02380975-699 $$$$ ZINC02383359 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.3437 -4.1257 -6.2545 C 0 0 0 0 0 0 3.5360 -4.7182 -5.2476 O 0 0 0 0 0 0 2.8441 -3.8896 -4.3933 C 0 0 0 0 0 0 2.0561 -4.5091 -3.4056 C 0 0 0 0 0 0 1.3146 -3.7412 -2.4886 C 0 0 0 0 0 0 1.3437 -2.3346 -2.5385 C 0 0 0 0 0 0 2.1350 -1.7052 -3.5308 C 0 0 0 0 0 0 2.8773 -2.4751 -4.4484 C 0 0 0 0 0 0 0.5883 -1.6632 -1.6024 O 0 0 0 0 0 0 0.5810 -0.2457 -1.6321 C 0 0 0 0 0 0 -0.3422 0.2008 -0.4898 C 0 0 2 0 0 0 -1.2675 -0.3775 -0.5298 H 0 0 0 0 0 0 -0.6509 1.7079 -0.5067 C 0 0 0 0 0 0 -2.6333 1.8398 0.9953 C 0 0 0 0 0 0 -3.0786 2.1115 2.4420 C 0 0 0 0 0 0 -2.7346 3.5508 2.8633 C 0 0 0 0 0 0 -1.2308 3.8040 2.6579 C 0 0 0 0 0 0 -0.8117 3.5025 1.2088 C 0 0 0 0 0 0 -3.1829 3.8576 4.2902 C 0 0 0 0 0 0 -2.6324 3.1220 5.3650 C 0 0 0 0 0 0 -3.0267 3.3830 6.6889 C 0 0 0 0 0 0 -3.9770 4.3838 6.9496 C 0 0 0 0 0 0 -4.5319 5.1221 5.8886 C 0 0 0 0 0 0 -4.1437 4.8700 4.5479 C 0 0 0 0 0 0 -4.6571 5.5647 3.4715 O 0 0 0 0 0 0 -5.6194 6.5821 3.7172 C 0 0 0 0 0 0 0.3127 -0.0496 0.7412 O 0 0 0 0 0 0 3.7478 -3.5206 -6.9390 H 0 0 0 0 0 0 5.1342 -3.5113 -5.8215 H 0 0 0 0 0 0 4.8213 -4.9110 -6.8404 H 0 0 0 0 0 0 2.0224 -5.5878 -3.3535 H 0 0 0 0 0 0 0.7178 -4.2427 -1.7410 H 0 0 0 0 0 0 2.1959 -0.6319 -3.6162 H 0 0 0 0 0 0 3.4676 -1.9569 -5.1884 H 0 0 0 0 0 0 0.1825 0.0972 -2.5888 H 0 0 0 0 0 0 1.5858 0.1642 -1.5107 H 0 0 0 0 0 0 0.2798 2.2435 -0.7046 H 0 0 0 0 0 0 -1.3364 1.9709 -1.3144 H 0 0 0 0 0 0 -3.2128 2.4586 0.3074 H 0 0 0 0 0 0 -2.8559 0.8015 0.7460 H 0 0 0 0 0 0 -2.6087 1.3918 3.1140 H 0 0 0 0 0 0 -4.1548 1.9518 2.5325 H 0 0 0 0 0 0 -3.2634 4.2156 2.1801 H 0 0 0 0 0 0 -0.6420 3.1953 3.3456 H 0 0 0 0 0 0 -0.9988 4.8431 2.8998 H 0 0 0 0 0 0 0.2669 3.6425 1.1174 H 0 0 0 0 0 0 -1.2816 4.2149 0.5280 H 0 0 0 0 0 0 -1.9008 2.3483 5.1885 H 0 0 0 0 0 0 -2.6019 2.8171 7.5062 H 0 0 0 0 0 0 -4.2825 4.5872 7.9663 H 0 0 0 0 0 0 -5.2583 5.8807 6.1373 H 0 0 0 0 0 0 -5.2095 7.3781 4.3405 H 0 0 0 0 0 0 -5.9202 7.0299 2.7701 H 0 0 0 0 0 0 -6.5167 6.1784 4.1884 H 0 0 0 0 0 0 0.6880 -0.9267 0.6863 H 0 0 0 0 0 0 -1.1819 2.1160 0.8177 N 0 3 0 0 0 0 -0.6723 1.4776 1.4275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 56 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02383359 > 11_S_27_10_13_12 > 35.2732 > 5.52624e-05 > 1 > 11_S_27_10_13_12 > 11_S_27_10_13_12 > ZINC02383359-700 $$$$ ZINC02385303 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.6195 -0.4113 5.4805 C 0 0 0 0 0 0 -5.9584 -0.5658 4.1097 O 0 0 0 0 0 0 -5.2677 0.1788 3.1803 C 0 0 0 0 0 0 -5.6416 0.0219 1.8335 C 0 0 0 0 0 0 -4.9897 0.7409 0.8139 C 0 0 0 0 0 0 -3.9253 1.6268 1.1121 C 0 0 0 0 0 0 -3.5760 1.8061 2.4731 C 0 0 0 0 0 0 -4.2284 1.0865 3.4935 C 0 0 0 0 0 0 -3.2420 2.4321 -0.0092 C 0 0 2 0 0 0 -2.9639 1.5840 -1.1868 C 0 0 0 0 0 0 -2.7009 0.9829 -2.2161 C 0 0 0 0 0 0 -2.3461 0.3689 -3.5047 C 0 0 0 0 0 0 -0.6932 2.1472 -4.1601 C 0 0 0 0 0 0 -0.2782 2.7598 -5.4945 C 0 0 0 0 0 0 -0.7687 1.7328 -6.5110 C 0 0 0 0 0 0 -2.0139 1.1073 -5.8661 C 0 0 0 0 0 0 -1.8957 3.0514 0.4149 C 0 0 0 0 0 0 -0.8433 2.2222 0.8795 C 0 0 0 0 0 0 0.3976 2.7706 1.2562 C 0 0 0 0 0 0 0.6080 4.1585 1.1696 C 0 0 0 0 0 0 -0.4237 4.9957 0.7077 C 0 0 0 0 0 0 -1.6657 4.4474 0.3323 C 0 0 0 0 0 0 -4.1521 3.4180 -0.4329 O 0 0 0 0 0 0 -4.5834 -0.6954 5.6700 H 0 0 0 0 0 0 -5.7818 0.6130 5.8186 H 0 0 0 0 0 0 -6.2540 -1.0609 6.0835 H 0 0 0 0 0 0 -6.4474 -0.6543 1.5859 H 0 0 0 0 0 0 -5.3280 0.6098 -0.2030 H 0 0 0 0 0 0 -2.8034 2.5037 2.7628 H 0 0 0 0 0 0 -3.9162 1.2544 4.5133 H 0 0 0 0 0 0 -1.5269 -0.3403 -3.3740 H 0 0 0 0 0 0 -3.2207 -0.1765 -3.8636 H 0 0 0 0 0 0 -0.7674 2.8949 -3.3677 H 0 0 0 0 0 0 0.0525 1.4111 -3.8523 H 0 0 0 0 0 0 0.7957 2.9438 -5.5615 H 0 0 0 0 0 0 -0.7869 3.7136 -5.6477 H 0 0 0 0 0 0 -0.0039 0.9673 -6.6570 H 0 0 0 0 0 0 -0.9749 2.1745 -7.4878 H 0 0 0 0 0 0 -2.0135 0.0255 -6.0152 H 0 0 0 0 0 0 -2.9262 1.4971 -6.3211 H 0 0 0 0 0 0 -0.9932 1.1551 0.9661 H 0 0 0 0 0 0 1.1867 2.1286 1.6222 H 0 0 0 0 0 0 1.5574 4.5825 1.4661 H 0 0 0 0 0 0 -0.2639 6.0633 0.6482 H 0 0 0 0 0 0 -2.4369 5.1184 -0.0174 H 0 0 0 0 0 0 -4.6111 3.7108 0.3430 H 0 0 0 0 0 0 -1.9918 1.4791 -4.4282 N 0 3 0 0 0 0 -2.7038 2.1900 -4.3163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 23 1 0 0 0 10 11 3 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02385303 > 9_S_23_6_17_10 > 54.3574 > 0.000123211 > 1 > 9_S_23_6_17_10 > 9_S_23_6_17_10 > ZINC02385303-701 $$$$ ZINC02386071 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.6223 2.9537 12.8348 C 0 0 0 0 0 0 -5.4718 2.1364 12.6554 C 0 0 0 0 0 0 -5.1398 2.2183 11.3318 C 0 0 0 0 0 0 -6.0144 3.0368 10.6780 O 0 0 0 0 0 0 -6.9090 3.4754 11.6058 C 0 0 0 0 0 0 -4.0961 1.6293 10.5596 C 0 0 0 0 0 0 -3.8691 1.7884 9.2425 C 0 0 0 0 0 0 -2.7572 1.1183 8.5904 C 0 0 0 0 0 0 -1.9687 0.3777 9.1735 O 0 0 0 0 0 0 -2.7353 1.4365 7.2759 N 0 0 0 0 0 0 -1.9060 1.0566 6.2601 C 0 0 0 0 0 0 -0.5808 0.0277 6.3216 S 0 0 0 0 0 0 -2.3196 1.6922 5.1254 N 0 0 0 0 0 0 -1.8047 1.5443 3.8085 C 0 0 0 0 0 0 -1.7965 0.2915 3.1555 C 0 0 0 0 0 0 -1.2633 0.1694 1.8590 C 0 0 0 0 0 0 -0.7586 1.3044 1.1893 C 0 0 0 0 0 0 -0.8089 2.5655 1.8233 C 0 0 0 0 0 0 -1.3383 2.6852 3.1238 C 0 0 0 0 0 0 -0.1426 1.1644 -0.1912 C 0 0 0 0 0 0 -2.2110 0.5324 -1.4205 C 0 0 0 0 0 0 -3.1816 0.9600 -2.5359 C 0 0 0 0 0 0 -2.4462 1.1484 -3.7366 O 0 0 0 0 0 0 -1.4760 2.1808 -3.6378 C 0 0 0 0 0 0 -0.4472 1.7919 -2.5601 C 0 0 0 0 0 0 -7.1706 3.1366 13.7479 H 0 0 0 0 0 0 -4.9499 1.5584 13.4046 H 0 0 0 0 0 0 -7.6744 4.1418 11.2344 H 0 0 0 0 0 0 -3.4307 0.9894 11.1251 H 0 0 0 0 0 0 -4.5353 2.4273 8.6826 H 0 0 0 0 0 0 -3.4847 2.0542 7.0286 H 0 0 0 0 0 0 -2.9916 2.4338 5.2320 H 0 0 0 0 0 0 -2.1623 -0.5892 3.6666 H 0 0 0 0 0 0 -1.2276 -0.8093 1.4012 H 0 0 0 0 0 0 -0.4152 3.4478 1.3388 H 0 0 0 0 0 0 -1.3455 3.6511 3.6099 H 0 0 0 0 0 0 0.2361 0.1506 -0.3379 H 0 0 0 0 0 0 0.7274 1.8228 -0.2356 H 0 0 0 0 0 0 -1.7934 -0.4484 -1.6569 H 0 0 0 0 0 0 -2.7680 0.4208 -0.4892 H 0 0 0 0 0 0 -3.7156 1.8738 -2.2693 H 0 0 0 0 0 0 -3.9347 0.1877 -2.6980 H 0 0 0 0 0 0 -1.9558 3.1333 -3.4054 H 0 0 0 0 0 0 -0.9846 2.2998 -4.6044 H 0 0 0 0 0 0 0.2867 2.5926 -2.4509 H 0 0 0 0 0 0 0.1007 0.9044 -2.8840 H 0 0 0 0 0 0 -1.1114 1.5224 -1.2580 N 0 3 0 0 0 0 -1.5364 2.3878 -0.9536 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02386071 > 36.5928 > 9.55327e-05 > 1 > ZINC02386071-702 $$$$ ZINC02386633 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.1334 8.1334 -5.0210 C 0 0 0 0 0 0 -3.4209 8.9609 -3.7561 C 0 0 0 0 0 0 -3.4573 10.4573 -4.1030 C 0 0 0 0 0 0 -4.7325 8.5400 -3.0543 C 0 0 0 0 0 0 -4.8083 7.0755 -2.5538 C 0 0 1 0 0 0 -4.5450 6.3827 -3.3536 H 0 0 0 0 0 0 -3.9312 6.8075 -1.3212 C 0 0 0 0 0 0 -4.4387 6.7453 -0.2004 O 0 0 0 0 0 0 -2.4222 6.6250 -1.5111 C 0 0 0 0 0 0 -1.9793 5.5652 -0.6835 O 0 0 0 0 0 0 -0.5908 5.3040 -0.8324 C 0 0 0 0 0 0 -0.1821 4.0528 -0.0343 C 0 0 1 0 0 0 -0.8795 2.7833 -0.5108 C 0 0 0 0 0 0 -2.2582 2.5014 -0.4772 C 0 0 0 0 0 0 -2.7007 1.2524 -0.9665 C 0 0 0 0 0 0 -1.7743 0.3106 -1.4734 C 0 0 0 0 0 0 -0.3921 0.6001 -1.4899 C 0 0 0 0 0 0 0.0375 1.8450 -0.9975 C 0 0 0 0 0 0 1.3768 2.3982 -0.8571 C 0 0 0 0 0 0 1.2697 3.6704 -0.2842 C 0 0 0 0 0 0 2.4134 4.4418 -0.0047 C 0 0 0 0 0 0 3.6790 3.9032 -0.3251 C 0 0 0 0 0 0 3.7873 2.6192 -0.9097 C 0 0 0 0 0 0 2.6320 1.8528 -1.1794 C 0 0 0 0 0 0 -6.3246 7.2748 -1.2356 H 0 0 0 0 0 0 -6.8805 7.0067 -2.7876 H 0 0 0 0 0 0 -3.9422 8.2155 -5.7488 H 0 0 0 0 0 0 -2.2248 8.4839 -5.5143 H 0 0 0 0 0 0 -2.9795 7.0765 -4.8059 H 0 0 0 0 0 0 -2.5831 8.8320 -3.0715 H 0 0 0 0 0 0 -3.6054 11.0731 -3.2147 H 0 0 0 0 0 0 -2.5204 10.7798 -4.5605 H 0 0 0 0 0 0 -4.2585 10.6917 -4.8055 H 0 0 0 0 0 0 -5.5526 8.7238 -3.7510 H 0 0 0 0 0 0 -4.9087 9.2159 -2.2140 H 0 0 0 0 0 0 -1.9070 7.5476 -1.2416 H 0 0 0 0 0 0 -2.2038 6.4038 -2.5564 H 0 0 0 0 0 0 -0.0166 6.1681 -0.4947 H 0 0 0 0 0 0 -0.3549 5.1499 -1.8872 H 0 0 0 0 0 0 -0.3517 4.1889 1.0343 H 0 0 0 0 0 0 -2.9569 3.2197 -0.0750 H 0 0 0 0 0 0 -3.7522 1.0058 -0.9437 H 0 0 0 0 0 0 -2.1230 -0.6451 -1.8379 H 0 0 0 0 0 0 0.3205 -0.1228 -1.8597 H 0 0 0 0 0 0 2.3315 5.4197 0.4466 H 0 0 0 0 0 0 4.5738 4.4732 -0.1187 H 0 0 0 0 0 0 4.7625 2.2179 -1.1457 H 0 0 0 0 0 0 2.7120 0.8683 -1.6165 H 0 0 0 0 0 0 -6.1824 6.7670 -2.1011 N 0 3 0 0 0 0 -6.2322 5.7865 -1.8618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 49 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02386633 > 5_S_49_7_4_6 > 12_ANR_11_13_20_40 > 41.7904 > 7.30785e-05 > 1 > 5_S_49_7_4_6 > 12_ANR_11_13_20_40 > 5_S_49_7_4_6 > 12_ANR_11_13_20_40 > ZINC02386633-703 $$$$ ZINC02388718 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.9214 3.5891 4.8100 C 0 0 0 0 0 0 -4.8578 3.0319 3.8859 C 0 0 0 0 0 0 -3.5089 3.3964 4.0551 C 0 0 0 0 0 0 -2.5223 2.8805 3.1938 C 0 0 0 0 0 0 -2.8730 1.9907 2.1469 C 0 0 0 0 0 0 -4.2298 1.6312 1.9828 C 0 0 0 0 0 0 -5.2151 2.1506 2.8478 C 0 0 0 0 0 0 -4.6363 0.6819 0.8718 C 0 0 0 0 0 0 -1.9641 1.4459 1.2641 O 0 0 0 0 0 0 -0.5948 1.7795 1.4136 C 0 0 0 0 0 0 0.1507 1.0248 0.3051 C 0 0 2 0 0 0 -0.1854 -0.0139 0.2894 H 0 0 0 0 0 0 1.6810 1.0933 0.4431 C 0 0 0 0 0 0 2.4273 -0.7464 -1.0658 C 0 0 0 0 0 0 2.6856 -1.0327 -2.5505 C 0 0 0 0 0 0 3.8092 -0.1787 -3.1089 C 0 0 0 0 0 0 4.4312 -0.5540 -4.3175 C 0 0 0 0 0 0 5.4527 0.2443 -4.8645 C 0 0 0 0 0 0 5.8540 1.4223 -4.2082 C 0 0 0 0 0 0 5.2357 1.8029 -3.0022 C 0 0 0 0 0 0 4.2119 1.0073 -2.4454 C 0 0 0 0 0 0 3.5760 1.4307 -1.1276 C 0 0 0 0 0 0 -0.1556 1.6338 -0.9360 O 0 0 0 0 0 0 -6.3557 4.4934 4.3828 H 0 0 0 0 0 0 -6.7215 2.8644 4.9638 H 0 0 0 0 0 0 -5.5031 3.8374 5.7859 H 0 0 0 0 0 0 -3.2267 4.0753 4.8472 H 0 0 0 0 0 0 -1.5038 3.1902 3.3649 H 0 0 0 0 0 0 -6.2516 1.8736 2.7162 H 0 0 0 0 0 0 -4.1096 -0.2669 0.9739 H 0 0 0 0 0 0 -5.7071 0.4771 0.8917 H 0 0 0 0 0 0 -4.3921 1.1115 -0.0996 H 0 0 0 0 0 0 -0.2427 1.4474 2.3920 H 0 0 0 0 0 0 -0.4325 2.8564 1.3354 H 0 0 0 0 0 0 1.9563 2.1212 0.6888 H 0 0 0 0 0 0 2.0418 0.4706 1.2639 H 0 0 0 0 0 0 3.2450 -1.1398 -0.4587 H 0 0 0 0 0 0 1.5225 -1.2696 -0.7544 H 0 0 0 0 0 0 1.7861 -0.8381 -3.1373 H 0 0 0 0 0 0 2.9247 -2.0886 -2.6904 H 0 0 0 0 0 0 4.1286 -1.4523 -4.8386 H 0 0 0 0 0 0 5.9284 -0.0452 -5.7916 H 0 0 0 0 0 0 6.6392 2.0329 -4.6327 H 0 0 0 0 0 0 5.5620 2.7092 -2.5110 H 0 0 0 0 0 0 3.3904 2.5062 -1.1556 H 0 0 0 0 0 0 4.2940 1.2463 -0.3263 H 0 0 0 0 0 0 -1.0965 1.8016 -0.9412 H 0 0 0 0 0 0 2.3074 0.7152 -0.8465 N 0 3 2 0 0 0 1.6217 1.0634 -1.5143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 48 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02388718 > 11_S_23_10_13_12 > 48_R_13_22_14_49 > 20.6093 > 8.8157e-05 > 1 > 11_S_23_10_13_12 > 48_R_13_22_14_49 > 11_S_23_10_13_12 > 48_R_13_22_14_49 > ZINC02388718-704 $$$$ ZINC02389463 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.0352 8.5231 -5.9975 C 0 0 0 0 0 0 3.3788 8.4125 -5.5981 C 0 0 0 0 0 0 3.7147 7.6861 -4.4392 C 0 0 0 0 0 0 2.7095 7.0682 -3.6502 C 0 0 0 0 0 0 1.3641 7.1728 -4.0825 C 0 0 0 0 0 0 1.0281 7.8977 -5.2417 C 0 0 0 0 0 0 3.0251 6.2490 -2.3809 C 0 0 0 0 0 0 3.1346 4.7579 -2.7536 C 0 0 0 0 0 0 4.0296 4.3388 -3.7686 C 0 0 0 0 0 0 4.1491 2.9776 -4.1088 C 0 0 0 0 0 0 3.3739 2.0137 -3.4395 C 0 0 0 0 0 0 2.4765 2.4131 -2.4328 C 0 0 0 0 0 0 2.3564 3.7746 -2.0928 C 0 0 0 0 0 0 4.3068 6.7015 -1.6252 C 0 0 0 0 0 0 4.6956 7.8743 -1.5977 O 0 0 0 0 0 0 4.8102 5.7384 -0.8051 O 0 0 0 0 0 0 5.9169 6.1096 -0.0418 C 0 0 2 0 0 0 6.6865 6.5895 -0.6522 H 0 0 0 0 0 0 6.4629 4.8610 0.7368 C 0 0 0 0 0 0 6.4599 5.0658 2.2695 C 0 0 0 0 0 0 4.9987 5.2270 2.7275 C 0 0 0 0 0 0 4.3725 6.4412 2.0021 C 0 0 0 0 0 0 6.5507 7.5642 1.9468 C 0 0 0 0 0 0 7.2464 6.3488 2.6062 C 0 0 0 0 0 0 1.9952 6.4764 -1.4330 O 0 0 0 0 0 0 1.7779 9.0756 -6.8905 H 0 0 0 0 0 0 4.1533 8.8813 -6.1889 H 0 0 0 0 0 0 4.7592 7.6115 -4.1771 H 0 0 0 0 0 0 0.5742 6.6772 -3.5350 H 0 0 0 0 0 0 -0.0033 7.9651 -5.5587 H 0 0 0 0 0 0 4.6278 5.0601 -4.3055 H 0 0 0 0 0 0 4.8290 2.6715 -4.8915 H 0 0 0 0 0 0 3.4591 0.9694 -3.7059 H 0 0 0 0 0 0 1.8720 1.6737 -1.9266 H 0 0 0 0 0 0 1.6528 4.0520 -1.3214 H 0 0 0 0 0 0 7.4754 4.6590 0.3827 H 0 0 0 0 0 0 5.8751 3.9797 0.4697 H 0 0 0 0 0 0 6.9139 4.2035 2.7624 H 0 0 0 0 0 0 4.4277 4.3214 2.5123 H 0 0 0 0 0 0 4.9524 5.3630 3.8097 H 0 0 0 0 0 0 3.9858 7.1580 2.7282 H 0 0 0 0 0 0 3.5172 6.1262 1.4016 H 0 0 0 0 0 0 7.2515 8.1061 1.3096 H 0 0 0 0 0 0 6.2112 8.2701 2.7068 H 0 0 0 0 0 0 7.3043 6.4865 3.6878 H 0 0 0 0 0 0 8.2778 6.2630 2.2587 H 0 0 0 0 0 0 1.7435 7.3820 -1.5430 H 0 0 0 0 0 0 5.3942 7.0987 1.1365 N 0 3 0 0 0 0 4.9698 7.9103 0.7027 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 48 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 48 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02389463 > 17_R_16_48_19_18 > 103.841 > 8.10166e-05 > 1 > 17_R_16_48_19_18 > 17_R_16_48_19_18 > ZINC02389463-705 $$$$ ZINC02395221 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.5011 2.1952 -1.1877 C 0 0 0 0 0 0 3.8339 2.0007 0.1779 C 0 0 0 0 0 0 2.4876 1.3104 0.0586 C 0 0 0 0 0 0 1.3058 2.0763 0.0311 C 0 0 0 0 0 0 0.0587 1.4430 -0.1157 C 0 0 0 0 0 0 -0.0197 0.0415 -0.2246 C 0 0 0 0 0 0 1.1598 -0.7378 -0.1729 C 0 0 0 0 0 0 2.4146 -0.0930 -0.0498 C 0 0 0 0 0 0 0.9973 -2.1998 -0.2791 C 0 0 0 0 0 0 -0.2317 -2.7154 -0.4770 C 0 0 0 0 0 0 -1.4458 -1.8752 -0.5628 C 0 0 0 0 0 0 -2.5544 -2.3655 -0.7415 O 0 0 0 0 0 0 -1.2590 -0.5342 -0.3960 O 0 0 0 0 0 0 2.2118 -3.1028 -0.1083 C 0 0 0 0 0 0 1.8655 -3.6413 2.2979 C 0 0 0 0 0 0 2.4071 -3.4070 3.7175 C 0 0 0 0 0 0 3.8521 -3.9248 3.8686 C 0 0 0 0 0 0 4.7330 -3.2979 2.7735 C 0 0 0 0 0 0 4.1458 -3.5365 1.3711 C 0 0 0 0 0 0 4.4338 -3.6762 5.2766 C 0 0 0 0 0 0 3.5990 -4.3034 6.3776 C 0 0 0 0 0 0 2.7824 -3.4975 7.1999 C 0 0 0 0 0 0 2.0002 -4.0855 8.2127 C 0 0 0 0 0 0 2.0327 -5.4793 8.4092 C 0 0 0 0 0 0 2.8502 -6.2857 7.5945 C 0 0 0 0 0 0 3.6328 -5.6994 6.5811 C 0 0 0 0 0 0 5.4622 2.6997 -1.0835 H 0 0 0 0 0 0 4.6783 1.2429 -1.6876 H 0 0 0 0 0 0 3.8796 2.8056 -1.8443 H 0 0 0 0 0 0 3.7045 2.9698 0.6632 H 0 0 0 0 0 0 4.4854 1.4205 0.8322 H 0 0 0 0 0 0 1.3491 3.1548 0.1023 H 0 0 0 0 0 0 -0.8436 2.0376 -0.1558 H 0 0 0 0 0 0 3.3419 -0.6432 -0.0621 H 0 0 0 0 0 0 -0.3865 -3.7818 -0.5573 H 0 0 0 0 0 0 1.9549 -4.1389 -0.3391 H 0 0 0 0 0 0 2.9618 -2.8062 -0.8438 H 0 0 0 0 0 0 0.8586 -3.2254 2.2358 H 0 0 0 0 0 0 1.7717 -4.7126 2.1084 H 0 0 0 0 0 0 1.7509 -3.9095 4.4311 H 0 0 0 0 0 0 2.3625 -2.3455 3.9676 H 0 0 0 0 0 0 3.8384 -5.0055 3.7116 H 0 0 0 0 0 0 5.7391 -3.7192 2.8235 H 0 0 0 0 0 0 4.8467 -2.2273 2.9538 H 0 0 0 0 0 0 4.1625 -4.6027 1.1352 H 0 0 0 0 0 0 4.7789 -3.0427 0.6315 H 0 0 0 0 0 0 5.4440 -4.0840 5.3446 H 0 0 0 0 0 0 4.5311 -2.6061 5.4669 H 0 0 0 0 0 0 2.7514 -2.4260 7.0652 H 0 0 0 0 0 0 1.3786 -3.4679 8.8456 H 0 0 0 0 0 0 1.4367 -5.9292 9.1909 H 0 0 0 0 0 0 2.8806 -7.3543 7.7536 H 0 0 0 0 0 0 4.2617 -6.3285 5.9678 H 0 0 0 0 0 0 2.7536 -3.0218 1.2755 N 0 3 0 0 0 0 2.7953 -2.0365 1.5009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02395221 > 45.0109 > 5.86339e-05 > 1 > ZINC02395221-706 $$$$ ZINC02395333 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.3223 0.8553 -0.1302 C 0 0 0 0 0 0 -0.4504 1.3791 1.0609 C 0 0 0 0 0 0 -1.8573 1.5752 0.9689 C 0 0 0 0 0 0 -2.5493 2.0531 2.0537 C 0 0 0 0 0 0 -1.8605 2.3242 3.1914 N 0 0 0 0 0 0 -0.4684 2.1192 3.2582 C 0 0 0 0 0 0 0.2018 1.6512 2.1890 N 0 0 0 0 0 0 -0.1201 2.4954 4.5345 C 0 0 0 0 0 0 -1.3363 2.9007 5.1475 C 0 0 0 0 0 0 -2.3907 2.8075 4.3663 N 0 0 0 0 0 0 1.2153 2.4901 5.1476 C 0 0 0 0 0 0 2.2180 1.5925 4.7148 C 0 0 0 0 0 0 3.4906 1.5938 5.3174 C 0 0 0 0 0 0 3.7764 2.4924 6.3616 C 0 0 0 0 0 0 2.7859 3.3897 6.8013 C 0 0 0 0 0 0 1.5132 3.3875 6.1984 C 0 0 0 0 0 0 -3.8800 2.2749 2.0701 N 0 0 0 0 0 0 -4.8558 2.0531 1.0212 C 0 0 0 0 0 0 -6.2665 2.4793 1.4695 C 0 0 0 0 0 0 -7.6095 0.9151 0.0883 C 0 0 0 0 0 0 -8.5036 3.1266 0.6693 C 0 0 0 0 0 0 -0.0261 -0.1406 -0.4039 H 0 0 0 0 0 0 1.3881 0.7900 0.0942 H 0 0 0 0 0 0 0.1990 1.5169 -0.9875 H 0 0 0 0 0 0 -2.3634 1.3454 0.0395 H 0 0 0 0 0 0 -1.4594 3.2575 6.1613 H 0 0 0 0 0 0 2.0247 0.8883 3.9192 H 0 0 0 0 0 0 4.2483 0.9030 4.9774 H 0 0 0 0 0 0 4.7533 2.4938 6.8234 H 0 0 0 0 0 0 3.0037 4.0824 7.6011 H 0 0 0 0 0 0 0.7749 4.0926 6.5496 H 0 0 0 0 0 0 -4.1569 2.6181 2.9896 H 0 0 0 0 0 0 -4.5467 2.6163 0.1388 H 0 0 0 0 0 0 -4.8269 0.9951 0.7574 H 0 0 0 0 0 0 -6.5754 1.9162 2.3529 H 0 0 0 0 0 0 -6.2220 3.5274 1.7734 H 0 0 0 0 0 0 -8.0289 0.4076 0.9591 H 0 0 0 0 0 0 -8.3411 0.8507 -0.7191 H 0 0 0 0 0 0 -6.7307 0.3566 -0.2354 H 0 0 0 0 0 0 -8.2647 4.1836 0.8000 H 0 0 0 0 0 0 -9.2122 3.0562 -0.1579 H 0 0 0 0 0 0 -9.0072 2.7808 1.5740 H 0 0 0 0 0 0 -7.2820 2.3306 0.3948 N 0 3 0 0 0 0 -6.8717 2.7286 -0.4401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 43 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 43 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC02395333 > 33.256 > 0.000128532 > 1 > ZINC02395333-707 $$$$ ZINC02398320 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.7353 12.3069 -4.7708 C 0 0 0 0 0 0 -7.4716 11.3707 -3.9971 O 0 0 0 0 0 0 -6.8235 10.2429 -3.5499 C 0 0 0 0 0 0 -5.4622 9.9468 -3.8024 C 0 0 0 0 0 0 -4.8792 8.7640 -3.3031 C 0 0 0 0 0 0 -5.6281 7.8384 -2.5380 C 0 0 0 0 0 0 -6.9952 8.1605 -2.2995 C 0 0 0 0 0 0 -7.5839 9.3354 -2.7920 C 0 0 0 0 0 0 -7.4974 7.1199 -1.5465 N 0 0 0 0 0 0 -8.4536 7.0578 -1.2187 H 0 0 0 0 0 0 -6.5199 6.1698 -1.3039 C 0 0 0 0 0 0 -5.3447 6.5761 -1.8980 C 0 0 0 0 0 0 -4.0842 5.8488 -1.8701 C 0 0 0 0 0 0 -3.0438 6.2042 -2.4272 O 0 0 0 0 0 0 -4.0505 4.5344 -1.0841 C 0 0 0 0 0 0 -1.8891 4.3364 0.1303 C 0 0 0 0 0 0 -0.4100 3.9331 -0.0163 C 0 0 0 0 0 0 -0.2991 2.5504 -0.4736 N 0 0 0 0 0 0 -1.0285 2.2576 -1.7063 C 0 0 0 0 0 0 -2.5120 2.6423 -1.5729 C 0 0 0 0 0 0 0.2999 1.5881 0.2739 C 0 0 0 0 0 0 1.5738 1.8320 0.8352 C 0 0 0 0 0 0 2.2165 0.8483 1.6120 C 0 0 0 0 0 0 1.5897 -0.3907 1.8411 C 0 0 0 0 0 0 0.3171 -0.6425 1.2951 C 0 0 0 0 0 0 -0.3278 0.3387 0.5185 C 0 0 0 0 0 0 -1.5707 0.0858 0.0366 F 0 0 0 0 0 0 -5.8981 12.7195 -4.2062 H 0 0 0 0 0 0 -6.3642 11.8575 -5.6929 H 0 0 0 0 0 0 -7.3863 13.1361 -5.0475 H 0 0 0 0 0 0 -4.8421 10.6160 -4.3806 H 0 0 0 0 0 0 -3.8388 8.5659 -3.5136 H 0 0 0 0 0 0 -8.6223 9.5566 -2.5974 H 0 0 0 0 0 0 -6.7666 5.2891 -0.7257 H 0 0 0 0 0 0 -4.7235 3.8259 -1.5686 H 0 0 0 0 0 0 -4.3987 4.6876 -0.0620 H 0 0 0 0 0 0 -2.3341 3.7897 0.9642 H 0 0 0 0 0 0 -1.9541 5.3982 0.3755 H 0 0 0 0 0 0 0.0983 4.0707 0.9402 H 0 0 0 0 0 0 0.0982 4.5851 -0.7295 H 0 0 0 0 0 0 -0.5668 2.8186 -2.5210 H 0 0 0 0 0 0 -0.9298 1.2069 -1.9862 H 0 0 0 0 0 0 -3.0078 1.9762 -0.8644 H 0 0 0 0 0 0 -3.0088 2.5080 -2.5354 H 0 0 0 0 0 0 2.0819 2.7686 0.6587 H 0 0 0 0 0 0 3.1955 1.0420 2.0282 H 0 0 0 0 0 0 2.0835 -1.1468 2.4360 H 0 0 0 0 0 0 -0.1708 -1.5891 1.4757 H 0 0 0 0 0 0 -2.6494 4.0474 -1.1141 N 0 3 0 0 0 0 -2.2265 4.6323 -1.8316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02398320 > 45.9659 > 0.000127152 > 1 > ZINC02398320-708 $$$$ ZINC02399600 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.6558 3.8689 2.9499 C 0 0 0 0 0 0 -3.0080 3.9547 4.3204 C 0 0 0 0 0 0 -1.6933 3.7663 4.6247 C 0 0 0 0 0 0 -1.2530 3.8151 6.0328 C 0 0 0 0 0 0 -0.0792 3.6452 6.3623 O 0 0 0 0 0 0 -2.3071 4.0884 7.0381 C 0 0 0 0 0 0 -1.9958 4.1544 8.4139 C 0 0 0 0 0 0 -3.0070 4.4038 9.3598 C 0 0 0 0 0 0 -4.3343 4.5929 8.9320 C 0 0 0 0 0 0 -4.6512 4.5452 7.5544 C 0 0 0 0 0 0 -3.6352 4.2840 6.6047 C 0 0 0 0 0 0 -3.9677 4.2176 5.2724 O 0 0 0 0 0 0 -6.0893 4.7743 7.1082 C 0 0 0 0 0 0 -6.7461 2.4025 7.4083 C 0 0 0 0 0 0 -7.8422 1.3968 7.8126 C 0 0 0 0 0 0 -8.9583 1.2699 6.7613 C 0 0 0 0 0 0 -9.9170 2.4666 6.7043 C 0 0 0 0 0 0 -9.2247 3.8253 6.5098 C 0 0 0 0 0 0 -8.4328 4.2730 7.7539 C 0 0 0 0 0 0 -5.3274 4.7889 9.8516 O 0 0 0 0 0 0 -0.6857 3.4779 3.7303 O 0 0 0 0 0 0 -0.6935 3.9950 2.4607 C 0 0 0 0 0 0 -0.4606 5.3721 2.2639 C 0 0 0 0 0 0 -0.4402 5.9070 0.9629 C 0 0 0 0 0 0 -0.6420 5.0618 -0.1436 C 0 0 0 0 0 0 -0.8570 3.6830 0.0486 C 0 0 0 0 0 0 -0.8779 3.1342 1.3555 C 0 0 0 0 0 0 -1.0873 1.7988 1.6274 O 0 0 0 0 0 0 -1.1023 0.8890 0.5371 C 0 0 0 0 0 0 -3.4073 2.9237 2.4674 H 0 0 0 0 0 0 -4.7417 3.9218 3.0255 H 0 0 0 0 0 0 -3.3303 4.6895 2.3102 H 0 0 0 0 0 0 -0.9762 4.0066 8.7464 H 0 0 0 0 0 0 -2.7449 4.4365 10.4086 H 0 0 0 0 0 0 -6.3364 5.8018 7.3797 H 0 0 0 0 0 0 -6.2017 4.7079 6.0255 H 0 0 0 0 0 0 -6.5574 2.3228 6.3359 H 0 0 0 0 0 0 -5.8140 2.1052 7.8921 H 0 0 0 0 0 0 -8.2449 1.6029 8.8054 H 0 0 0 0 0 0 -7.3722 0.4147 7.8949 H 0 0 0 0 0 0 -9.5446 0.3745 6.9772 H 0 0 0 0 0 0 -8.5242 1.0965 5.7750 H 0 0 0 0 0 0 -10.5318 2.4885 7.6060 H 0 0 0 0 0 0 -10.6184 2.3061 5.8831 H 0 0 0 0 0 0 -10.0105 4.5614 6.3295 H 0 0 0 0 0 0 -8.6099 3.8320 5.6085 H 0 0 0 0 0 0 -8.9308 3.9170 8.6572 H 0 0 0 0 0 0 -8.4720 5.3607 7.8347 H 0 0 0 0 0 0 -4.9821 4.9686 10.7214 H 0 0 0 0 0 0 -0.2887 6.0169 3.1130 H 0 0 0 0 0 0 -0.2600 6.9620 0.8126 H 0 0 0 0 0 0 -0.6217 5.4695 -1.1444 H 0 0 0 0 0 0 -1.0014 3.0668 -0.8254 H 0 0 0 0 0 0 -1.1898 -0.1282 0.9187 H 0 0 0 0 0 0 -0.1801 0.9444 -0.0432 H 0 0 0 0 0 0 -1.9546 1.0685 -0.1194 H 0 0 0 0 0 0 -7.0129 3.8237 7.7777 N 0 3 0 0 0 0 -6.7223 3.9203 8.7485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 57 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 57 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02399600 > 54.1733 > 5.13993e-05 > 1 > ZINC02399600-709 $$$$ ZINC02399862 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.4932 1.7059 -0.0097 C 0 0 0 0 0 0 -3.6066 3.0792 -0.2870 C 0 0 0 0 0 0 -2.6660 3.9862 0.2367 C 0 0 0 0 0 0 -1.6063 3.5378 1.0630 C 0 0 0 0 0 0 -1.5050 2.1474 1.3404 C 0 0 0 0 0 0 -2.4392 1.2410 0.7965 C 0 0 0 0 0 0 -0.4620 1.6598 2.1523 C 0 0 0 0 0 0 0.4768 2.5484 2.7033 C 0 0 0 0 0 0 0.3829 3.9257 2.4367 C 0 0 0 0 0 0 -0.6472 4.4344 1.6151 C 0 0 0 0 0 0 -0.6857 5.9428 1.3554 C 0 0 0 0 0 0 -1.8027 6.6347 2.0720 C 0 0 0 0 0 0 -1.9863 7.9371 2.2627 N 0 0 0 0 0 0 -3.1995 8.0481 2.9407 C 0 0 0 0 0 0 -3.6878 6.7712 3.1223 C 0 0 0 0 0 0 -2.8049 5.8810 2.5899 O 0 0 0 0 0 0 -4.8420 6.2210 3.6873 N 0 0 0 0 0 0 -5.1326 4.8144 3.4487 C 0 0 0 0 0 0 -4.2990 3.8931 4.3670 C 0 0 0 0 0 0 -5.5911 1.8438 3.8009 C 0 0 0 0 0 0 -5.4945 0.3950 3.2933 C 0 0 0 0 0 0 -4.5824 -0.4444 4.1945 C 0 0 0 0 0 0 -3.2052 0.2188 4.3038 C 0 0 0 0 0 0 -3.3181 1.6833 4.7640 C 0 0 0 0 0 0 -3.7642 9.2978 3.3279 C 0 0 0 0 0 0 -4.2441 10.2995 3.6529 N 0 0 0 0 0 0 -4.1953 1.0066 -0.4432 H 0 0 0 0 0 0 -4.3998 3.4368 -0.9297 H 0 0 0 0 0 0 -2.7774 5.0289 -0.0205 H 0 0 0 0 0 0 -2.3398 0.1790 0.9743 H 0 0 0 0 0 0 -0.3628 0.6007 2.3449 H 0 0 0 0 0 0 1.2843 2.1717 3.3161 H 0 0 0 0 0 0 1.1239 4.5908 2.8595 H 0 0 0 0 0 0 0.2539 6.4026 1.6634 H 0 0 0 0 0 0 -0.7760 6.1339 0.2860 H 0 0 0 0 0 0 -5.5970 6.8285 3.9937 H 0 0 0 0 0 0 -6.1999 4.6535 3.6082 H 0 0 0 0 0 0 -4.9395 4.5901 2.3974 H 0 0 0 0 0 0 -3.2718 4.2573 4.4179 H 0 0 0 0 0 0 -4.6857 3.9474 5.3864 H 0 0 0 0 0 0 -6.0884 1.8633 4.7729 H 0 0 0 0 0 0 -6.2245 2.4047 3.1130 H 0 0 0 0 0 0 -5.1200 0.3794 2.2682 H 0 0 0 0 0 0 -6.4893 -0.0531 3.2574 H 0 0 0 0 0 0 -4.4837 -1.4559 3.7959 H 0 0 0 0 0 0 -5.0279 -0.5484 5.1857 H 0 0 0 0 0 0 -2.6958 0.1632 3.3434 H 0 0 0 0 0 0 -2.5808 -0.3412 5.0025 H 0 0 0 0 0 0 -2.3252 2.1378 4.7515 H 0 0 0 0 0 0 -3.6605 1.7111 5.8005 H 0 0 0 0 0 0 -4.2474 2.4791 3.9122 N 0 3 0 0 0 0 -3.8436 2.4963 2.9829 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 3 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02399862 > 68.2541 > 0.0001361 > 1 > ZINC02399862-710 $$$$ ZINC02400974 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.5163 2.0260 -1.7985 C 0 0 0 0 0 0 -0.0212 1.2956 -0.5383 C 0 0 0 0 0 0 -0.8884 1.7017 0.6640 C 0 0 0 0 0 0 1.4686 1.5876 -0.2574 C 0 0 0 0 0 0 2.3817 0.6858 -1.1282 C 0 0 1 0 0 0 2.0601 0.6824 -2.1695 H 0 0 0 0 0 0 3.7792 1.1248 -1.1815 N 0 0 2 0 0 0 4.4140 1.1106 0.1103 C 0 0 2 0 0 0 3.8010 1.6346 0.8428 H 0 0 0 0 0 0 5.5914 2.0017 -0.0747 C 0 0 0 0 0 0 5.2563 2.8334 -1.0726 C 0 0 0 0 0 0 4.0412 2.4433 -1.6352 N 0 0 0 0 0 0 6.0851 3.8974 -1.6609 C 0 0 0 0 0 0 7.4887 3.8480 -1.5614 C 0 0 0 0 0 0 8.2710 4.8754 -2.1191 C 0 0 0 0 0 0 7.6598 5.9722 -2.7766 C 0 0 0 0 0 0 6.2494 6.0320 -2.8661 C 0 0 0 0 0 0 5.4694 4.9902 -2.3042 C 0 0 0 0 0 0 5.7094 7.1270 -3.5096 O 0 0 0 0 0 0 4.2969 7.2506 -3.5707 C 0 0 0 0 0 0 8.3677 7.0112 -3.3449 O 0 0 0 0 0 0 9.7850 6.9839 -3.2756 C 0 0 0 0 0 0 4.4493 -0.3211 0.5701 C 0 0 0 0 0 0 5.4711 -0.8412 1.3886 C 0 0 0 0 0 0 5.3956 -2.1790 1.8224 C 0 0 0 0 0 0 4.3014 -2.9833 1.4446 C 0 0 0 0 0 0 3.2790 -2.4567 0.6292 C 0 0 0 0 0 0 3.3380 -1.1222 0.1831 C 0 0 0 0 0 0 2.3235 -0.6494 -0.6533 O 0 0 0 0 0 0 -0.4231 3.1078 -1.6965 H 0 0 0 0 0 0 0.0457 1.7264 -2.6829 H 0 0 0 0 0 0 -1.5657 1.8025 -1.9939 H 0 0 0 0 0 0 -0.1510 0.2212 -0.6811 H 0 0 0 0 0 0 -0.8004 2.7673 0.8789 H 0 0 0 0 0 0 -1.9416 1.4843 0.4832 H 0 0 0 0 0 0 -0.5959 1.1567 1.5624 H 0 0 0 0 0 0 1.6912 2.6397 -0.4364 H 0 0 0 0 0 0 1.6885 1.3833 0.7904 H 0 0 0 0 0 0 6.4801 2.0003 0.5378 H 0 0 0 0 0 0 3.9199 2.6325 -2.6210 H 0 0 0 0 0 0 7.9755 3.0187 -1.0698 H 0 0 0 0 0 0 9.3429 4.7973 -2.0290 H 0 0 0 0 0 0 4.3924 5.0184 -2.3469 H 0 0 0 0 0 0 4.0403 8.1755 -4.0871 H 0 0 0 0 0 0 3.8485 6.4273 -4.1282 H 0 0 0 0 0 0 3.8568 7.2972 -2.5737 H 0 0 0 0 0 0 10.1341 6.9985 -2.2423 H 0 0 0 0 0 0 10.1925 6.1097 -3.7849 H 0 0 0 0 0 0 10.1850 7.8689 -3.7703 H 0 0 0 0 0 0 6.3027 -0.2213 1.6882 H 0 0 0 0 0 0 6.1748 -2.5881 2.4492 H 0 0 0 0 0 0 4.2457 -4.0090 1.7787 H 0 0 0 0 0 0 2.4467 -3.0796 0.3368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 M END > ZINC02400974 > 5_S_29_7_4_6 > 7_S_12_5_8 > 8_R_7_23_10_9 > 62.5792 > 8.3445e-05 > 1 > 5_S_29_7_4_6 > 7_S_12_5_8 > 8_R_7_23_10_9 > 5_S_29_7_4_6 > 7_S_12_5_8 > 8_R_7_23_10_9 > ZINC02400974-711 $$$$ ZINC02401668 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.9654 1.7386 -0.4544 C 0 0 0 0 0 0 -0.7548 1.6976 1.0599 C 0 0 0 0 0 0 -1.3366 0.5013 1.5565 O 0 0 0 0 0 0 -1.4133 0.3355 2.9233 C 0 0 0 0 0 0 -0.6931 1.1225 3.8566 C 0 0 0 0 0 0 -0.8124 0.8781 5.2387 C 0 0 0 0 0 0 -1.6503 -0.1517 5.7050 C 0 0 0 0 0 0 -2.3685 -0.9389 4.7863 C 0 0 0 0 0 0 -2.2468 -0.7007 3.4032 C 0 0 0 0 0 0 -2.9692 -1.4685 2.5252 O 0 0 0 0 0 0 -2.3579 -2.5081 1.8627 C 0 0 0 0 0 0 -1.0677 -2.8749 2.0432 C 0 0 0 0 0 0 -0.4488 -3.9054 1.3770 O 0 0 0 0 0 0 -1.1616 -4.6383 0.4543 C 0 0 0 0 0 0 -2.5191 -4.3521 0.1766 C 0 0 0 0 0 0 -3.1937 -3.2413 0.8968 C 0 0 0 0 0 0 -4.3740 -2.9579 0.6943 O 0 0 0 0 0 0 -3.2211 -5.1202 -0.7777 C 0 0 0 0 0 0 -2.5757 -6.1649 -1.4637 C 0 0 0 0 0 0 -1.2241 -6.4496 -1.1949 C 0 0 0 0 0 0 -0.5160 -5.6961 -0.2292 C 0 0 0 0 0 0 0.9392 -6.0334 0.0641 C 0 0 0 0 0 0 1.8655 -4.6357 -1.7907 C 0 0 0 0 0 0 3.1614 -4.6831 -2.5970 C 0 0 0 0 0 0 4.0616 -5.5793 -1.7498 C 0 0 0 0 0 0 3.0994 -6.5702 -1.0800 C 0 0 0 0 0 0 -0.5840 -7.4367 -1.8926 O 0 0 0 0 0 0 -0.4977 0.8821 -0.9393 H 0 0 0 0 0 0 -2.0280 1.7242 -0.6989 H 0 0 0 0 0 0 -0.5367 2.6445 -0.8835 H 0 0 0 0 0 0 -1.2213 2.5712 1.5188 H 0 0 0 0 0 0 0.3128 1.7227 1.2828 H 0 0 0 0 0 0 -0.0408 1.9210 3.5378 H 0 0 0 0 0 0 -0.2642 1.4871 5.9436 H 0 0 0 0 0 0 -1.7491 -0.3315 6.7663 H 0 0 0 0 0 0 -3.0230 -1.7213 5.1417 H 0 0 0 0 0 0 -0.3898 -2.3884 2.7291 H 0 0 0 0 0 0 -4.2604 -4.9029 -0.9888 H 0 0 0 0 0 0 -3.1331 -6.7300 -2.1983 H 0 0 0 0 0 0 1.3705 -5.3813 0.8244 H 0 0 0 0 0 0 0.9656 -7.0463 0.4695 H 0 0 0 0 0 0 0.9982 -4.3893 -2.4060 H 0 0 0 0 0 0 1.9474 -3.8741 -1.0122 H 0 0 0 0 0 0 3.5893 -3.6942 -2.7717 H 0 0 0 0 0 0 2.9833 -5.1434 -3.5708 H 0 0 0 0 0 0 4.5640 -4.9791 -0.9886 H 0 0 0 0 0 0 4.8371 -6.0739 -2.3375 H 0 0 0 0 0 0 3.3998 -6.7635 -0.0482 H 0 0 0 0 0 0 3.1006 -7.5272 -1.6047 H 0 0 0 0 0 0 -1.1922 -7.9832 -2.3816 H 0 0 0 0 0 0 1.7438 -5.9771 -1.1768 N 0 3 0 0 0 0 1.2103 -6.5538 -1.8235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 2 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02401668 > 49.0063 > 7.57466e-05 > 1 > ZINC02401668-712 $$$$ ZINC02402626 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.4127 -0.4681 0.1724 C 0 0 0 0 0 0 -0.0409 0.1772 0.0597 C 0 0 0 0 0 0 0.0586 1.5809 0.1008 C 0 0 0 0 0 0 1.3096 2.2101 -0.0117 C 0 0 0 0 0 0 2.4848 1.4378 -0.1585 C 0 0 0 0 0 0 3.8322 2.0280 -0.2726 C 0 0 0 0 0 0 4.8881 1.2255 -0.5053 C 0 0 0 0 0 0 4.7613 -0.2415 -0.6198 C 0 0 0 0 0 0 5.7337 -0.9559 -0.8338 O 0 0 0 0 0 0 3.5105 -0.7488 -0.4361 O 0 0 0 0 0 0 2.3883 0.0268 -0.2287 C 0 0 0 0 0 0 1.1267 -0.6068 -0.1051 C 0 0 0 0 0 0 1.0196 -2.1266 -0.1713 C 0 0 0 0 0 0 4.0160 3.5256 -0.0649 C 0 0 0 0 0 0 4.6921 3.4222 2.3294 C 0 0 0 0 0 0 4.2453 3.7407 3.7656 C 0 0 0 0 0 0 3.9902 5.2491 3.9615 C 0 0 0 0 0 0 2.9936 5.7376 2.8956 C 0 0 0 0 0 0 3.4665 5.3812 1.4749 C 0 0 0 0 0 0 3.5114 5.5957 5.3874 C 0 0 0 0 0 0 4.4863 5.1484 6.4607 C 0 0 0 0 0 0 4.2001 4.0192 7.2580 C 0 0 0 0 0 0 5.1135 3.6008 8.2449 C 0 0 0 0 0 0 6.3142 4.3097 8.4405 C 0 0 0 0 0 0 6.6006 5.4396 7.6508 C 0 0 0 0 0 0 5.6884 5.8592 6.6633 C 0 0 0 0 0 0 -1.5891 -1.1499 -0.6603 H 0 0 0 0 0 0 -1.4967 -1.0306 1.1028 H 0 0 0 0 0 0 -2.2097 0.2760 0.1605 H 0 0 0 0 0 0 -0.8352 2.1813 0.2053 H 0 0 0 0 0 0 1.3250 3.2881 -0.0066 H 0 0 0 0 0 0 5.8889 1.6238 -0.5914 H 0 0 0 0 0 0 0.6124 -2.4318 -1.1355 H 0 0 0 0 0 0 1.9802 -2.6253 -0.0443 H 0 0 0 0 0 0 0.3650 -2.5074 0.6125 H 0 0 0 0 0 0 5.0392 3.8229 -0.3044 H 0 0 0 0 0 0 3.3754 4.0498 -0.7764 H 0 0 0 0 0 0 4.8225 2.3429 2.2366 H 0 0 0 0 0 0 5.6685 3.8713 2.1362 H 0 0 0 0 0 0 5.0165 3.3965 4.4578 H 0 0 0 0 0 0 3.3464 3.1742 4.0150 H 0 0 0 0 0 0 4.9357 5.7719 3.8027 H 0 0 0 0 0 0 2.8675 6.8191 2.9767 H 0 0 0 0 0 0 2.0082 5.3059 3.0806 H 0 0 0 0 0 0 4.3830 5.9260 1.2386 H 0 0 0 0 0 0 2.7134 5.7098 0.7563 H 0 0 0 0 0 0 3.3712 6.6736 5.4864 H 0 0 0 0 0 0 2.5350 5.1491 5.5823 H 0 0 0 0 0 0 3.2802 3.4687 7.1237 H 0 0 0 0 0 0 4.8920 2.7391 8.8586 H 0 0 0 0 0 0 7.0119 3.9915 9.2023 H 0 0 0 0 0 0 7.5186 5.9876 7.8093 H 0 0 0 0 0 0 5.9166 6.7324 6.0692 H 0 0 0 0 0 0 3.7003 3.9190 1.3355 N 0 3 0 0 0 0 2.8254 3.4647 1.5622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02402626 > 45.2815 > 4.33587e-05 > 1 > ZINC02402626-713 $$$$ ZINC02405635 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.9740 -2.9819 -2.4148 C 0 0 0 0 0 0 0.5438 -0.7018 -1.5749 C 0 0 0 0 0 0 1.0288 0.4089 -0.6184 C 0 0 0 0 0 0 2.4458 0.7078 -0.8165 N 0 0 0 0 0 0 3.2796 -0.4773 -0.6436 C 0 0 0 0 0 0 2.8555 -1.5918 -1.6233 C 0 0 0 0 0 0 2.8096 1.6243 -1.7972 C 0 0 0 0 0 0 2.2432 1.7365 -2.9397 N 0 0 0 0 0 0 2.8703 2.7399 -3.6641 C 0 0 0 0 0 0 2.5070 3.0504 -4.7966 O 0 0 0 0 0 0 3.9968 3.3789 -2.9707 C 0 0 0 0 0 0 4.7027 4.3953 -3.5135 C 0 0 0 0 0 0 5.8723 5.0947 -2.9534 C 0 0 0 0 0 0 6.0123 6.4755 -3.2025 C 0 0 0 0 0 0 7.0984 7.1996 -2.6730 C 0 0 0 0 0 0 8.0727 6.5491 -1.8774 C 0 0 0 0 0 0 7.9317 5.1705 -1.6308 C 0 0 0 0 0 0 6.8452 4.4485 -2.1600 C 0 0 0 0 0 0 9.1660 7.1723 -1.3175 O 0 0 0 0 0 0 9.3607 8.5546 -1.5760 C 0 0 0 0 0 0 10.6126 9.0397 -0.8790 C 0 0 0 0 0 0 11.6716 9.5822 -1.5003 C 0 0 0 0 0 0 4.1875 2.6560 -1.3757 S 0 0 0 0 0 0 1.0732 -2.6684 -3.4559 H 0 0 0 0 0 0 1.5709 -3.8849 -2.2767 H 0 0 0 0 0 0 -0.0699 -3.2496 -2.2424 H 0 0 0 0 0 0 -0.4888 -0.9628 -1.3370 H 0 0 0 0 0 0 0.5368 -0.3323 -2.6023 H 0 0 0 0 0 0 0.4339 1.3135 -0.7663 H 0 0 0 0 0 0 0.8730 0.1161 0.4210 H 0 0 0 0 0 0 3.1997 -0.8195 0.3894 H 0 0 0 0 0 0 4.3324 -0.2291 -0.7956 H 0 0 0 0 0 0 3.4533 -2.4866 -1.4414 H 0 0 0 0 0 0 3.0654 -1.2792 -2.6488 H 0 0 0 0 0 0 4.4276 4.7255 -4.5064 H 0 0 0 0 0 0 5.2785 6.9947 -3.8021 H 0 0 0 0 0 0 7.1591 8.2547 -2.8916 H 0 0 0 0 0 0 8.6733 4.6631 -1.0313 H 0 0 0 0 0 0 6.7874 3.3894 -1.9663 H 0 0 0 0 0 0 9.4481 8.7323 -2.6493 H 0 0 0 0 0 0 8.5158 9.1339 -1.2007 H 0 0 0 0 0 0 10.6278 8.9276 0.1956 H 0 0 0 0 0 0 11.6929 9.7080 -2.5733 H 0 0 0 0 0 0 12.5368 9.9082 -0.9412 H 0 0 0 0 0 0 1.4077 -1.9103 -1.4870 N 0 3 0 0 0 0 1.2862 -2.2725 -0.5509 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 45 1 0 0 0 7 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02405635 > 48.8267 > 8.47891e-05 > 1 > ZINC02405635-714 $$$$ ZINC02407013 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.6757 0.7459 4.3825 C 0 0 0 0 0 0 -3.3453 2.0870 4.6260 C 0 0 0 0 0 0 -3.4813 3.1174 3.7441 C 0 0 0 0 0 0 -4.1088 4.3789 4.1846 C 0 0 0 0 0 0 -4.2836 5.3290 3.4216 O 0 0 0 0 0 0 -4.5396 4.4361 5.6014 C 0 0 0 0 0 0 -5.1263 5.6054 6.1328 C 0 0 0 0 0 0 -5.5313 5.6476 7.4794 C 0 0 0 0 0 0 -5.3454 4.5211 8.3023 C 0 0 0 0 0 0 -4.7459 3.3504 7.7810 C 0 0 0 0 0 0 -4.3516 3.3046 6.4224 C 0 0 0 0 0 0 -3.7911 2.1510 5.9276 O 0 0 0 0 0 0 -4.5246 2.1505 8.6921 C 0 0 0 0 0 0 -6.8173 1.2018 8.3812 C 0 0 0 0 0 0 -7.7026 0.2912 9.2290 C 0 0 0 0 0 0 -6.7172 -0.3189 10.2230 C 0 0 0 0 0 0 -5.6652 0.7767 10.4455 C 0 0 0 0 0 0 -5.7732 4.5481 9.6012 O 0 0 0 0 0 0 -3.0495 3.1364 2.4351 O 0 0 0 0 0 0 -3.0080 1.9951 1.6772 C 0 0 0 0 0 0 -4.2095 1.4164 1.2184 C 0 0 0 0 0 0 -4.1764 0.2615 0.4157 C 0 0 0 0 0 0 -2.9397 -0.3090 0.0624 C 0 0 0 0 0 0 -1.7375 0.2772 0.5040 C 0 0 0 0 0 0 -1.7603 1.4420 1.3116 C 0 0 0 0 0 0 -0.6306 2.0726 1.7880 O 0 0 0 0 0 0 0.6328 1.6334 1.3111 C 0 0 0 0 0 0 -1.6620 0.8879 4.0079 H 0 0 0 0 0 0 -2.6023 0.1717 5.3058 H 0 0 0 0 0 0 -3.2387 0.1477 3.6662 H 0 0 0 0 0 0 -5.2686 6.4745 5.5033 H 0 0 0 0 0 0 -5.9873 6.5516 7.8597 H 0 0 0 0 0 0 -4.0651 1.3118 8.1677 H 0 0 0 0 0 0 -3.8220 2.4556 9.4693 H 0 0 0 0 0 0 -7.3807 2.0029 7.8993 H 0 0 0 0 0 0 -6.3359 0.6150 7.5959 H 0 0 0 0 0 0 -8.2293 -0.4599 8.6374 H 0 0 0 0 0 0 -8.4531 0.8810 9.7588 H 0 0 0 0 0 0 -6.2470 -1.1989 9.7796 H 0 0 0 0 0 0 -7.1971 -0.6393 11.1495 H 0 0 0 0 0 0 -4.6650 0.3441 10.5134 H 0 0 0 0 0 0 -5.8532 1.3114 11.3782 H 0 0 0 0 0 0 -5.9969 5.4288 9.8879 H 0 0 0 0 0 0 -5.1568 1.8665 1.4752 H 0 0 0 0 0 0 -5.0970 -0.1804 0.0617 H 0 0 0 0 0 0 -2.9112 -1.1931 -0.5588 H 0 0 0 0 0 0 -0.8091 -0.1854 0.2062 H 0 0 0 0 0 0 0.8472 0.6135 1.6327 H 0 0 0 0 0 0 1.4136 2.2769 1.7164 H 0 0 0 0 0 0 0.6917 1.6902 0.2232 H 0 0 0 0 0 0 -5.7985 1.7289 9.3166 N 0 3 0 0 0 0 -6.1658 2.5974 9.6995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 51 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02407013 > 57.4053 > 5.82079e-05 > 1 > ZINC02407013-715 $$$$ ZINC02407084 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.7080 3.8108 -1.9029 C 0 0 0 0 0 0 0.7689 3.3578 -0.8796 N 0 0 0 0 0 0 0.0387 4.2704 -0.1866 C 0 0 0 0 0 0 0.1159 5.4857 -0.3686 O 0 0 0 0 0 0 -0.8848 3.6913 0.8490 C 0 0 0 0 0 0 -1.6756 4.5332 1.6624 C 0 0 0 0 0 0 -2.5224 3.9806 2.6419 C 0 0 0 0 0 0 -2.5776 2.5853 2.8157 C 0 0 0 0 0 0 -1.7922 1.7408 2.0069 C 0 0 0 0 0 0 -0.9479 2.2856 1.0107 C 0 0 0 0 0 0 -0.1055 1.4327 0.1376 C 0 0 0 0 0 0 0.6946 1.9839 -0.7199 N 0 0 0 0 0 0 -0.0931 -0.0383 0.1781 C 0 0 0 0 0 0 1.1097 -0.7090 0.4772 C 0 0 0 0 0 0 1.1213 -2.1181 0.5080 C 0 0 0 0 0 0 -0.0588 -2.8509 0.2283 C 0 0 0 0 0 0 -1.2570 -2.1568 -0.0581 C 0 0 0 0 0 0 -1.2790 -0.7482 -0.0941 C 0 0 0 0 0 0 -0.0649 -4.3509 0.2675 C 0 0 0 0 0 0 -1.0540 -4.9822 0.6284 O 0 0 0 0 0 0 1.0466 -4.9467 -0.1847 N 0 0 0 0 0 0 1.1870 -6.3931 -0.3050 C 0 0 0 0 0 0 2.6631 -6.8237 -0.3223 C 0 0 0 0 0 0 2.8104 -8.3576 -0.4075 C 0 0 0 0 0 0 4.9816 -8.6301 0.7726 C 0 0 0 0 0 0 4.3296 -10.2083 -0.9887 C 0 0 0 0 0 0 2.4561 4.4751 -1.4675 H 0 0 0 0 0 0 2.2335 2.9805 -2.3759 H 0 0 0 0 0 0 1.1828 4.3621 -2.6843 H 0 0 0 0 0 0 -1.6285 5.6063 1.5360 H 0 0 0 0 0 0 -3.1246 4.6293 3.2624 H 0 0 0 0 0 0 -3.2227 2.1626 3.5726 H 0 0 0 0 0 0 -1.8459 0.6741 2.1658 H 0 0 0 0 0 0 2.0099 -0.1479 0.6871 H 0 0 0 0 0 0 2.0403 -2.6246 0.7615 H 0 0 0 0 0 0 -2.1656 -2.7093 -0.2563 H 0 0 0 0 0 0 -2.1960 -0.2246 -0.3270 H 0 0 0 0 0 0 1.7660 -4.3346 -0.5371 H 0 0 0 0 0 0 0.6735 -6.8822 0.5267 H 0 0 0 0 0 0 0.6773 -6.7135 -1.2157 H 0 0 0 0 0 0 3.1657 -6.3520 -1.1683 H 0 0 0 0 0 0 3.1406 -6.4434 0.5814 H 0 0 0 0 0 0 2.3181 -8.8342 0.4431 H 0 0 0 0 0 0 2.2736 -8.6971 -1.2959 H 0 0 0 0 0 0 4.5293 -9.1934 1.5910 H 0 0 0 0 0 0 6.0125 -8.9718 0.6633 H 0 0 0 0 0 0 5.0273 -7.5821 1.0695 H 0 0 0 0 0 0 3.8534 -10.3167 -1.9648 H 0 0 0 0 0 0 5.3730 -10.5070 -1.1047 H 0 0 0 0 0 0 3.8535 -10.9106 -0.3018 H 0 0 0 0 0 0 4.2254 -8.8136 -0.4924 N 0 3 0 0 0 0 4.6785 -8.2392 -1.1917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 51 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 51 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02407084 > 69.7314 > 0.000104135 > 1 > ZINC02407084-716 $$$$ ZINC02408414 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.9001 1.8327 -0.0485 C 0 0 0 0 0 0 -1.2523 2.2763 1.3599 C 0 0 0 0 0 0 -1.3766 3.5566 1.8049 C 0 0 0 0 0 0 -1.6459 3.8153 3.2325 C 0 0 0 0 0 0 -1.7423 4.9545 3.6878 O 0 0 0 0 0 0 -1.8010 2.6183 4.0930 C 0 0 0 0 0 0 -2.0787 2.7496 5.4711 C 0 0 0 0 0 0 -2.2210 1.6066 6.2789 C 0 0 0 0 0 0 -2.0900 0.3260 5.7102 C 0 0 0 0 0 0 -1.8244 0.1852 4.3275 C 0 0 0 0 0 0 -1.6724 1.3360 3.5175 C 0 0 0 0 0 0 -1.3937 1.1793 2.1799 O 0 0 0 0 0 0 -1.7091 -1.2092 3.7226 C 0 0 0 0 0 0 0.6797 -1.4883 4.2792 C 0 0 0 0 0 0 1.6943 -2.2234 5.1674 C 0 0 0 0 0 0 1.6740 -3.7263 4.8807 C 0 0 0 0 0 0 0.2498 -4.2653 5.0497 C 0 0 0 0 0 0 -0.7706 -3.5033 4.1743 C 0 0 1 0 0 0 -0.5062 -3.6659 3.1271 H 0 0 0 0 0 0 -2.1724 -4.1049 4.4080 C 0 0 0 0 0 0 -2.1894 -0.7843 6.5027 O 0 0 0 0 0 0 -1.2251 4.6893 1.0354 O 0 0 0 0 0 0 -1.7199 4.7311 -0.2422 C 0 0 0 0 0 0 -3.1085 4.6644 -0.4765 C 0 0 0 0 0 0 -3.6099 4.7184 -1.7919 C 0 0 0 0 0 0 -2.7248 4.8509 -2.8908 C 0 0 0 0 0 0 -1.3404 4.9356 -2.6430 C 0 0 0 0 0 0 -0.8384 4.8859 -1.3288 C 0 0 0 0 0 0 -3.1248 4.9067 -4.2070 O 0 0 0 0 0 0 -4.5172 4.9227 -4.4863 C 0 0 0 0 0 0 -0.6702 0.7678 -0.0789 H 0 0 0 0 0 0 -0.0238 2.3692 -0.4127 H 0 0 0 0 0 0 -1.7307 2.0120 -0.7319 H 0 0 0 0 0 0 -2.1797 3.7329 5.9126 H 0 0 0 0 0 0 -2.4232 1.7342 7.3337 H 0 0 0 0 0 0 -2.7076 -1.6339 3.8063 H 0 0 0 0 0 0 -1.4733 -1.1809 2.6583 H 0 0 0 0 0 0 0.9780 -1.5657 3.2318 H 0 0 0 0 0 0 0.7127 -0.4272 4.5302 H 0 0 0 0 0 0 1.4739 -2.0412 6.2210 H 0 0 0 0 0 0 2.6970 -1.8276 4.9951 H 0 0 0 0 0 0 2.3573 -4.2481 5.5534 H 0 0 0 0 0 0 2.0322 -3.9216 3.8682 H 0 0 0 0 0 0 -0.0382 -4.2055 6.1012 H 0 0 0 0 0 0 0.2406 -5.3278 4.7978 H 0 0 0 0 0 0 -2.8972 -3.7921 3.6563 H 0 0 0 0 0 0 -2.1410 -5.1943 4.3487 H 0 0 0 0 0 0 -2.5669 -3.8494 5.3928 H 0 0 0 0 0 0 -2.5288 -0.5801 7.3692 H 0 0 0 0 0 0 -3.7936 4.5770 0.3536 H 0 0 0 0 0 0 -4.6784 4.6618 -1.9321 H 0 0 0 0 0 0 -0.6588 5.0487 -3.4736 H 0 0 0 0 0 0 0.2247 4.9640 -1.1559 H 0 0 0 0 0 0 -4.9998 4.0004 -4.1607 H 0 0 0 0 0 0 -5.0092 5.7750 -4.0154 H 0 0 0 0 0 0 -4.6670 5.0101 -5.5624 H 0 0 0 0 0 0 -0.7008 -2.0308 4.4458 N 0 3 2 0 0 0 -0.9598 -1.8916 5.4195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 57 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 57 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02408414 > 18_R_57_17_20_19 > 57_S_18_13_14_58 > 47.6978 > 6.43306e-05 > 1 > 18_R_57_17_20_19 > 57_S_18_13_14_58 > 18_R_57_17_20_19 > 57_S_18_13_14_58 > ZINC02408414-717 $$$$ ZINC02408596 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -1.8134 4.2409 -3.7319 C 0 0 0 0 0 0 -2.7132 5.4888 -3.6647 C 0 0 0 0 0 0 -3.7093 5.4846 -4.8340 C 0 0 0 0 0 0 -3.4586 5.5912 -2.3169 C 0 0 0 0 0 0 -2.9649 5.1554 0.0890 C 0 0 0 0 0 0 -2.9693 3.6317 -0.0143 C 0 0 0 0 0 0 -4.1207 2.9320 0.0215 C 0 0 0 0 0 0 -4.1726 1.4663 -0.1760 C 0 0 0 0 0 0 -5.2308 0.8502 -0.1377 O 0 0 0 0 0 0 -2.9807 0.8538 -0.4392 O 0 0 0 0 0 0 -1.7754 1.5196 -0.4519 C 0 0 0 0 0 0 -1.7008 2.9109 -0.2207 C 0 0 0 0 0 0 -0.4348 3.5316 -0.1797 C 0 0 0 0 0 0 0.7327 2.7915 -0.4311 C 0 0 0 0 0 0 0.6671 1.4051 -0.7001 C 0 0 0 0 0 0 -0.5988 0.7821 -0.6907 C 0 0 0 0 0 0 1.8759 0.6082 -0.9734 C 0 0 0 0 0 0 2.1873 -0.5163 -0.1775 C 0 0 0 0 0 0 3.3434 -1.2798 -0.4305 C 0 0 0 0 0 0 4.2016 -0.9283 -1.4886 C 0 0 0 0 0 0 3.8997 0.1854 -2.2936 C 0 0 0 0 0 0 2.7428 0.9465 -2.0370 C 0 0 0 0 0 0 1.9248 3.4494 -0.3977 O 0 0 0 0 0 0 -2.1670 7.2390 -0.9992 C 0 0 0 0 0 0 -0.7251 7.4402 -0.4854 C 0 0 0 0 0 0 0.3245 6.9947 -1.5202 C 0 0 0 0 0 0 -0.4901 8.9087 -0.1005 C 0 0 0 0 0 0 -1.3233 4.1683 -4.7046 H 0 0 0 0 0 0 -1.0199 4.2537 -2.9859 H 0 0 0 0 0 0 -2.3864 3.3222 -3.5943 H 0 0 0 0 0 0 -2.0793 6.3673 -3.7970 H 0 0 0 0 0 0 -4.3270 6.3840 -4.8397 H 0 0 0 0 0 0 -3.1918 5.4477 -5.7941 H 0 0 0 0 0 0 -4.3789 4.6240 -4.7929 H 0 0 0 0 0 0 -4.0427 4.6793 -2.1885 H 0 0 0 0 0 0 -4.1933 6.3990 -2.3401 H 0 0 0 0 0 0 -3.9624 5.5182 0.3459 H 0 0 0 0 0 0 -2.3198 5.4365 0.9227 H 0 0 0 0 0 0 -5.0714 3.4246 0.1671 H 0 0 0 0 0 0 -0.3184 4.5748 0.0595 H 0 0 0 0 0 0 -0.6693 -0.2807 -0.8772 H 0 0 0 0 0 0 1.5395 -0.7980 0.6405 H 0 0 0 0 0 0 3.5721 -2.1373 0.1868 H 0 0 0 0 0 0 5.0879 -1.5158 -1.6849 H 0 0 0 0 0 0 4.5546 0.4507 -3.1117 H 0 0 0 0 0 0 2.5184 1.7919 -2.6719 H 0 0 0 0 0 0 2.6643 2.8544 -0.4516 H 0 0 0 0 0 0 -2.2657 7.7793 -1.9428 H 0 0 0 0 0 0 -2.8857 7.7055 -0.3221 H 0 0 0 0 0 0 -0.5757 6.8583 0.4247 H 0 0 0 0 0 0 0.2471 7.5693 -2.4447 H 0 0 0 0 0 0 1.3352 7.1439 -1.1354 H 0 0 0 0 0 0 0.2455 5.9400 -1.7792 H 0 0 0 0 0 0 -1.1863 9.2392 0.6717 H 0 0 0 0 0 0 0.5167 9.0571 0.2939 H 0 0 0 0 0 0 -0.6047 9.5756 -0.9565 H 0 0 0 0 0 0 -2.5201 5.8035 -1.1799 N 0 3 0 0 0 0 -1.6660 5.3377 -1.4557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 57 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 57 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02408596 > 42.6381 > 6.19578e-05 > 1 > ZINC02408596-718 $$$$ ZINC02411922 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.6978 6.4411 0.2104 C 0 0 0 0 0 0 1.7536 5.2833 0.0766 C 0 0 0 0 0 0 0.3802 5.2897 -0.0157 C 0 0 0 0 0 0 -0.0218 3.9125 -0.1428 C 0 0 0 0 0 0 -1.2666 3.2493 -0.2804 C 0 0 0 0 0 0 -1.3404 1.8470 -0.3962 C 0 0 0 0 0 0 -0.1670 1.0717 -0.3757 C 0 0 0 0 0 0 1.0822 1.7019 -0.2346 C 0 0 0 0 0 0 1.1505 3.1030 -0.1172 C 0 0 0 0 0 0 2.2220 3.9709 0.0342 N 0 0 0 0 0 0 3.6173 3.5702 0.1244 C 0 0 0 0 0 0 -0.5090 6.5006 -0.0131 C 0 0 1 0 0 0 0.0233 7.3632 0.3888 H 0 0 0 0 0 0 -1.0875 6.8090 -1.4031 C 0 0 0 0 0 0 -3.2630 7.6185 -2.2794 C 0 0 0 0 0 0 -4.4567 8.5382 -1.9751 C 0 0 0 0 0 0 -4.0481 9.9292 -1.7654 N 0 0 0 0 0 0 -2.9328 10.1231 -0.8370 C 0 0 0 0 0 0 -1.7462 9.1985 -1.1573 C 0 0 0 0 0 0 -4.8379 10.9707 -2.1431 C 0 0 0 0 0 0 -4.2405 12.1617 -2.6183 C 0 0 0 0 0 0 -5.0311 13.2562 -3.0195 C 0 0 0 0 0 0 -6.4337 13.1763 -2.9496 C 0 0 0 0 0 0 -7.0429 11.9994 -2.4772 C 0 0 0 0 0 0 -6.2563 10.9032 -2.0755 C 0 0 0 0 0 0 -6.8783 9.7940 -1.6050 F 0 0 0 0 0 0 -1.6043 6.2345 0.8410 O 0 0 0 0 0 0 2.9965 6.5771 1.2505 H 0 0 0 0 0 0 3.6032 6.2836 -0.3770 H 0 0 0 0 0 0 2.2554 7.3728 -0.1383 H 0 0 0 0 0 0 -2.1820 3.8200 -0.2841 H 0 0 0 0 0 0 -2.3005 1.3577 -0.4952 H 0 0 0 0 0 0 -0.2256 -0.0054 -0.4628 H 0 0 0 0 0 0 1.9822 1.1060 -0.2160 H 0 0 0 0 0 0 4.1080 3.7231 -0.8371 H 0 0 0 0 0 0 4.1308 4.1544 0.8884 H 0 0 0 0 0 0 3.6991 2.5181 0.3973 H 0 0 0 0 0 0 -0.3168 7.1588 -2.0922 H 0 0 0 0 0 0 -1.4786 5.8814 -1.8259 H 0 0 0 0 0 0 -2.8682 7.8415 -3.2724 H 0 0 0 0 0 0 -3.6089 6.5834 -2.3007 H 0 0 0 0 0 0 -4.9845 8.1889 -1.0853 H 0 0 0 0 0 0 -5.1695 8.4742 -2.8003 H 0 0 0 0 0 0 -3.2963 9.9247 0.1732 H 0 0 0 0 0 0 -2.5953 11.1605 -0.8273 H 0 0 0 0 0 0 -0.9909 9.3061 -0.3783 H 0 0 0 0 0 0 -1.2804 9.5104 -2.0940 H 0 0 0 0 0 0 -3.1678 12.2470 -2.7001 H 0 0 0 0 0 0 -4.5616 14.1586 -3.3857 H 0 0 0 0 0 0 -7.0425 14.0155 -3.2566 H 0 0 0 0 0 0 -8.1194 11.9342 -2.4163 H 0 0 0 0 0 0 -1.2695 5.8472 1.6450 H 0 0 0 0 0 0 -2.1908 7.7875 -1.2696 N 0 3 0 0 0 0 -2.5949 7.5289 -0.3734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02411922 > 12_S_27_14_3_13 > 51.4439 > 3.96784e-05 > 1 > 12_S_27_14_3_13 > 12_S_27_14_3_13 > ZINC02411922-719 $$$$ ZINC02411923 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.9079 6.2940 0.2078 C 0 0 0 0 0 0 -1.9071 5.1854 0.0680 C 0 0 0 0 0 0 -0.5356 5.2608 -0.0214 C 0 0 0 0 0 0 -0.0653 3.9062 -0.1568 C 0 0 0 0 0 0 1.2112 3.3066 -0.2959 C 0 0 0 0 0 0 1.3550 1.9106 -0.4212 C 0 0 0 0 0 0 0.2216 1.0778 -0.4088 C 0 0 0 0 0 0 -1.0577 1.6441 -0.2662 C 0 0 0 0 0 0 -1.1959 3.0392 -0.1394 C 0 0 0 0 0 0 -2.3096 3.8517 0.0157 N 0 0 0 0 0 0 -3.6834 3.3815 0.1002 C 0 0 0 0 0 0 0.2918 6.5148 -0.0091 C 0 0 2 0 0 0 -0.2830 7.3469 0.3986 H 0 0 0 0 0 0 0.8552 6.8616 -1.3960 C 0 0 0 0 0 0 1.3763 9.2829 -1.1506 C 0 0 0 0 0 0 2.5032 10.2747 -0.8211 C 0 0 0 0 0 0 3.6436 10.1397 -1.7302 N 0 0 0 0 0 0 4.1325 8.7731 -1.9260 C 0 0 0 0 0 0 2.9949 7.7890 -2.2480 C 0 0 0 0 0 0 4.3903 11.2134 -2.1055 C 0 0 0 0 0 0 4.9398 11.2590 -3.4083 C 0 0 0 0 0 0 5.7150 12.3577 -3.8275 C 0 0 0 0 0 0 5.9541 13.4288 -2.9477 C 0 0 0 0 0 0 5.4161 13.3976 -1.6481 C 0 0 0 0 0 0 4.6406 12.3014 -1.2253 C 0 0 0 0 0 0 4.1566 12.2973 0.0413 F 0 0 0 0 0 0 1.3991 6.2974 0.8434 O 0 0 0 0 0 0 -3.8035 6.0958 -0.3823 H 0 0 0 0 0 0 -3.2144 6.4082 1.2482 H 0 0 0 0 0 0 -2.5118 7.2489 -0.1339 H 0 0 0 0 0 0 2.0969 3.9224 -0.2930 H 0 0 0 0 0 0 2.3384 1.4702 -0.5209 H 0 0 0 0 0 0 0.3337 0.0056 -0.5029 H 0 0 0 0 0 0 -1.9271 1.0042 -0.2537 H 0 0 0 0 0 0 -4.1796 3.5170 -0.8611 H 0 0 0 0 0 0 -3.7134 2.3248 0.3654 H 0 0 0 0 0 0 -4.2264 3.9340 0.8674 H 0 0 0 0 0 0 1.2977 5.9595 -1.8230 H 0 0 0 0 0 0 0.0676 7.1723 -2.0849 H 0 0 0 0 0 0 0.9055 9.5648 -2.0943 H 0 0 0 0 0 0 0.6060 9.3512 -0.3818 H 0 0 0 0 0 0 2.8503 10.1260 0.2034 H 0 0 0 0 0 0 2.1028 11.2899 -0.8666 H 0 0 0 0 0 0 4.6424 8.4637 -1.0116 H 0 0 0 0 0 0 4.8886 8.7255 -2.7111 H 0 0 0 0 0 0 3.3961 6.7741 -2.2613 H 0 0 0 0 0 0 2.6027 7.9890 -3.2469 H 0 0 0 0 0 0 4.7599 10.4607 -4.1121 H 0 0 0 0 0 0 6.1250 12.3816 -4.8277 H 0 0 0 0 0 0 6.5497 14.2728 -3.2673 H 0 0 0 0 0 0 5.6009 14.2149 -0.9664 H 0 0 0 0 0 0 1.0823 5.8984 1.6490 H 0 0 0 0 0 0 1.9011 7.8997 -1.2527 N 0 3 0 0 0 0 2.3060 7.6673 -0.3497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02411923 > 12_R_27_14_3_13 > 51.2859 > 9.36081e-05 > 1 > 12_R_27_14_3_13 > 12_R_27_14_3_13 > ZINC02411923-720 $$$$ ZINC02413069 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -10.2356 -0.9496 -0.3133 C 0 0 0 0 0 0 -8.7655 -0.8318 0.0359 C 0 0 0 0 0 0 -8.1899 -1.7355 0.9535 C 0 0 0 0 0 0 -6.8248 -1.6398 1.2828 C 0 0 0 0 0 0 -6.0393 -0.6387 0.6877 C 0 0 0 0 0 0 -6.6080 0.3022 -0.2536 C 0 0 0 0 0 0 -7.9794 0.1763 -0.5627 C 0 0 0 0 0 0 -5.5250 1.1586 -0.6264 C 0 0 0 0 0 0 -4.3822 0.7506 0.0551 C 0 0 0 0 0 0 -4.6815 -0.3098 0.8198 N 0 0 0 0 0 0 -3.6579 -0.9011 1.6730 C 0 0 0 0 0 0 -2.2234 -0.5258 1.2635 C 0 0 0 0 0 0 -2.9982 1.3687 -0.0823 C 0 0 1 0 0 0 -2.6307 0.9511 -1.0193 H 0 0 0 0 0 0 -3.0913 2.9083 -0.2417 C 0 0 0 0 0 0 -4.4214 3.4242 -0.8402 C 0 0 0 0 0 0 -5.2724 2.3379 -1.5244 C 0 0 0 0 0 0 -0.7248 1.4668 1.0523 C 0 0 0 0 0 0 0.2331 0.8384 0.0128 C 0 0 2 0 0 0 0.2535 -0.2480 0.1123 H 0 0 0 0 0 0 1.6722 1.3681 0.1576 C 0 0 0 0 0 0 2.6319 0.6646 -0.7841 C 0 0 0 0 0 0 3.1526 -0.6047 -0.4517 C 0 0 0 0 0 0 4.0301 -1.2616 -1.3358 C 0 0 0 0 0 0 4.3918 -0.6530 -2.5526 C 0 0 0 0 0 0 3.8794 0.6155 -2.8846 C 0 0 0 0 0 0 3.0022 1.2747 -2.0022 C 0 0 0 0 0 0 -0.2194 1.1798 -1.2772 O 0 0 0 0 0 0 -10.3700 -1.6233 -1.1601 H 0 0 0 0 0 0 -10.8076 -1.3413 0.5286 H 0 0 0 0 0 0 -10.6562 0.0212 -0.5780 H 0 0 0 0 0 0 -8.7981 -2.5077 1.4058 H 0 0 0 0 0 0 -6.3946 -2.3373 1.9845 H 0 0 0 0 0 0 -8.4256 0.8641 -1.2660 H 0 0 0 0 0 0 -3.7801 -1.9858 1.6558 H 0 0 0 0 0 0 -3.8599 -0.5857 2.6981 H 0 0 0 0 0 0 -1.9494 -1.0593 0.3509 H 0 0 0 0 0 0 -1.5306 -0.8490 2.0422 H 0 0 0 0 0 0 -2.2541 3.2564 -0.8494 H 0 0 0 0 0 0 -2.9779 3.3950 0.7276 H 0 0 0 0 0 0 -4.2297 4.2434 -1.5352 H 0 0 0 0 0 0 -5.0202 3.8577 -0.0369 H 0 0 0 0 0 0 -4.7840 2.0091 -2.4433 H 0 0 0 0 0 0 -6.2231 2.7715 -1.8391 H 0 0 0 0 0 0 -0.3181 1.2848 2.0485 H 0 0 0 0 0 0 -0.7288 2.5521 0.9441 H 0 0 0 0 0 0 1.7116 2.4457 -0.0138 H 0 0 0 0 0 0 2.0308 1.2139 1.1768 H 0 0 0 0 0 0 2.8923 -1.0836 0.4811 H 0 0 0 0 0 0 4.4334 -2.2317 -1.0808 H 0 0 0 0 0 0 5.0695 -1.1558 -3.2286 H 0 0 0 0 0 0 4.1669 1.0843 -3.8154 H 0 0 0 0 0 0 2.6247 2.2522 -2.2687 H 0 0 0 0 0 0 0.4510 0.9171 -1.9035 H 0 0 0 0 0 0 -2.1224 0.9370 1.0424 N 0 3 2 0 0 0 -2.5695 1.3519 1.8462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 55 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02413069 > 13_R_55_9_15_14 > 19_S_28_18_21_20 > 55_S_13_18_12_56 > 51.0658 > 9.85114e-05 > 1 > 13_R_55_9_15_14 > 19_S_28_18_21_20 > 55_S_13_18_12_56 > 13_R_55_9_15_14 > 19_S_28_18_21_20 > 55_S_13_18_12_56 > ZINC02413069-721 $$$$ ZINC02416049 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.5416 -3.6381 -2.2668 C 0 0 0 0 0 0 -4.2273 -2.2899 -2.0216 C 0 0 0 0 0 0 -3.7766 -1.2349 -3.0152 C 0 0 0 0 0 0 -4.5520 -0.9732 -4.1616 C 0 0 0 0 0 0 -4.1197 -0.0218 -5.1028 C 0 0 0 0 0 0 -2.9176 0.6831 -4.9021 C 0 0 0 0 0 0 -2.1447 0.4447 -3.7414 C 0 0 0 0 0 0 -2.5723 -0.5321 -2.8095 C 0 0 0 0 0 0 -0.9056 1.2308 -3.5932 C 0 0 0 0 0 0 -0.5397 2.0786 -4.5744 C 0 0 0 0 0 0 -1.3492 2.2845 -5.7950 C 0 0 0 0 0 0 -0.9995 3.0640 -6.6733 O 0 0 0 0 0 0 -2.5184 1.5850 -5.8631 O 0 0 0 0 0 0 -0.0913 1.1117 -2.3118 C 0 0 0 0 0 0 -0.2809 1.1789 0.1533 C 0 0 0 0 0 0 -1.1774 1.6151 1.3232 C 0 0 0 0 0 0 -1.4552 3.0515 1.2853 N 0 0 0 0 0 0 -1.9321 3.5688 0.0020 C 0 0 0 0 0 0 -1.0416 3.1095 -1.1654 C 0 0 0 0 0 0 -1.4481 3.8151 2.4073 C 0 0 0 0 0 0 -2.4499 4.7903 2.6238 C 0 0 0 0 0 0 -2.4415 5.5834 3.7877 C 0 0 0 0 0 0 -1.4295 5.4141 4.7498 C 0 0 0 0 0 0 -0.4261 4.4497 4.5453 C 0 0 0 0 0 0 -0.4356 3.6554 3.3822 C 0 0 0 0 0 0 -3.7649 -4.0156 -3.2656 H 0 0 0 0 0 0 -2.4583 -3.5607 -2.1746 H 0 0 0 0 0 0 -3.8837 -4.3852 -1.5498 H 0 0 0 0 0 0 -4.0237 -1.9469 -1.0067 H 0 0 0 0 0 0 -5.3099 -2.4129 -2.0870 H 0 0 0 0 0 0 -5.4725 -1.5138 -4.3365 H 0 0 0 0 0 0 -4.7094 0.1609 -5.9906 H 0 0 0 0 0 0 -1.9868 -0.7853 -1.9401 H 0 0 0 0 0 0 0.3609 2.6706 -4.4974 H 0 0 0 0 0 0 0.8531 1.6518 -2.4065 H 0 0 0 0 0 0 0.1734 0.0619 -2.1722 H 0 0 0 0 0 0 -0.1819 0.0921 0.1634 H 0 0 0 0 0 0 0.7226 1.5890 0.2839 H 0 0 0 0 0 0 -2.1310 1.0855 1.2825 H 0 0 0 0 0 0 -0.7222 1.3143 2.2678 H 0 0 0 0 0 0 -1.9533 4.6607 0.0139 H 0 0 0 0 0 0 -2.9629 3.2426 -0.1488 H 0 0 0 0 0 0 -0.0725 3.6087 -1.1035 H 0 0 0 0 0 0 -1.4986 3.4287 -2.1031 H 0 0 0 0 0 0 -3.2503 4.9354 1.9141 H 0 0 0 0 0 0 -3.2153 6.3212 3.9455 H 0 0 0 0 0 0 -1.4230 6.0233 5.6433 H 0 0 0 0 0 0 0.3544 4.3226 5.2820 H 0 0 0 0 0 0 0.3602 2.9390 3.2494 H 0 0 0 0 0 0 -0.8450 1.6356 -1.1417 N 0 3 0 0 0 0 -1.7745 1.2420 -1.1869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02416049 > 47.144 > 4.41846e-05 > 1 > ZINC02416049-722 $$$$ ZINC02419158 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.3964 5.9360 5.0174 C 0 0 0 0 0 0 -0.4568 4.7792 5.4423 C 0 0 0 0 0 0 -0.8488 3.6420 4.7630 C 0 0 0 0 0 0 -1.6656 2.8760 5.6881 C 0 0 0 0 0 0 -2.3630 1.6371 5.6547 C 0 0 0 0 0 0 -3.0905 1.1692 6.7676 C 0 0 0 0 0 0 -3.1442 1.9232 7.9528 C 0 0 0 0 0 0 -2.4645 3.1502 8.0243 C 0 0 0 0 0 0 -1.7416 3.6091 6.9116 C 0 0 0 0 0 0 -0.9977 4.7475 6.7146 N 0 0 0 0 0 0 -0.8527 5.4723 7.4052 H 0 0 0 0 0 0 -0.4555 3.3582 3.3849 C 0 0 0 0 0 0 0.3019 4.0417 2.6901 O 0 0 0 0 0 0 -1.0428 2.1034 2.7357 C 0 0 0 0 0 0 0.1288 0.8584 0.9301 C 0 0 0 0 0 0 0.6447 0.9572 -0.5139 C 0 0 0 0 0 0 -0.4598 1.2753 -1.4282 N 0 0 0 0 0 0 -1.1240 2.5438 -1.0951 C 0 0 0 0 0 0 -1.6472 2.5038 0.3561 C 0 0 0 0 0 0 -0.9901 0.3202 -2.2317 C 0 0 0 0 0 0 -0.7635 -0.8712 -2.0317 O 0 0 0 0 0 0 -1.8560 0.7170 -3.3674 C 0 0 0 0 0 0 -2.8290 0.0087 -4.0193 C 0 0 0 0 0 0 -3.3168 0.8443 -5.0625 C 0 0 0 0 0 0 -2.5941 2.0001 -4.9873 C 0 0 0 0 0 0 -1.6965 1.9367 -3.9649 O 0 0 0 0 0 0 -0.0291 6.4388 4.1483 H 0 0 0 0 0 0 0.4931 6.6786 5.8104 H 0 0 0 0 0 0 1.4019 5.6048 4.7552 H 0 0 0 0 0 0 -2.3604 1.0072 4.7834 H 0 0 0 0 0 0 -3.6134 0.2228 6.7207 H 0 0 0 0 0 0 -3.7030 1.5602 8.8056 H 0 0 0 0 0 0 -2.5004 3.7317 8.9342 H 0 0 0 0 0 0 -2.1310 2.1144 2.8069 H 0 0 0 0 0 0 -0.6700 1.2289 3.2703 H 0 0 0 0 0 0 -0.5362 -0.0030 1.0241 H 0 0 0 0 0 0 0.9681 0.6856 1.6066 H 0 0 0 0 0 0 1.1616 0.0350 -0.7918 H 0 0 0 0 0 0 1.4005 1.7403 -0.5954 H 0 0 0 0 0 0 -0.4096 3.3586 -1.2262 H 0 0 0 0 0 0 -1.9635 2.7798 -1.7486 H 0 0 0 0 0 0 -2.0410 3.4848 0.6296 H 0 0 0 0 0 0 -2.4822 1.8027 0.4186 H 0 0 0 0 0 0 -3.1410 -0.9974 -3.7757 H 0 0 0 0 0 0 -4.0874 0.6213 -5.7877 H 0 0 0 0 0 0 -2.5850 2.9161 -5.5626 H 0 0 0 0 0 0 -0.5921 2.0958 1.3213 N 0 3 0 0 0 0 0.0933 2.8514 1.3289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02419158 > 58.0522 > 9.57563e-05 > 1 > ZINC02419158-723 $$$$ ZINC02419396 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.4651 8.1052 -4.2005 C 0 0 0 0 0 0 5.4439 7.0912 -4.7267 C 0 0 0 0 0 0 4.0291 7.6393 -4.6899 C 0 0 0 0 0 0 3.4671 8.2105 -5.8483 C 0 0 0 0 0 0 2.1698 8.7521 -5.8088 C 0 0 0 0 0 0 1.4198 8.7178 -4.6179 C 0 0 0 0 0 0 1.9665 8.1239 -3.4561 C 0 0 0 0 0 0 3.2825 7.6023 -3.4950 C 0 0 0 0 0 0 1.1166 8.1128 -2.2508 C 0 0 0 0 0 0 -0.0916 8.7080 -2.2888 C 0 0 0 0 0 0 -0.6263 9.3527 -3.5078 C 0 0 0 0 0 0 -1.7300 9.8846 -3.5212 O 0 0 0 0 0 0 0.1650 9.2852 -4.6169 O 0 0 0 0 0 0 1.5952 7.3826 -1.0030 C 0 0 0 0 0 0 2.5192 5.2282 -0.2148 C 0 0 0 0 0 0 2.7074 3.7401 -0.5590 C 0 0 0 0 0 0 1.4275 3.0835 -0.8250 N 0 0 0 0 0 0 0.5577 3.7693 -1.7820 C 0 0 0 0 0 0 0.3729 5.2511 -1.4176 C 0 0 0 0 0 0 1.1286 1.8574 -0.3271 C 0 0 0 0 0 0 -0.1925 1.5373 0.0570 C 0 0 0 0 0 0 -0.4988 0.2662 0.5777 C 0 0 0 0 0 0 0.4994 -0.7142 0.7262 C 0 0 0 0 0 0 1.8246 -0.3984 0.3429 C 0 0 0 0 0 0 2.1328 0.8743 -0.1758 C 0 0 0 0 0 0 0.1067 -1.9280 1.2429 O 0 0 0 0 0 0 1.0858 -2.9468 1.3890 C 0 0 0 0 0 0 6.4544 9.0182 -4.7974 H 0 0 0 0 0 0 6.2609 8.3813 -3.1660 H 0 0 0 0 0 0 7.4758 7.6978 -4.2425 H 0 0 0 0 0 0 5.4951 6.1722 -4.1419 H 0 0 0 0 0 0 5.6997 6.8120 -5.7504 H 0 0 0 0 0 0 4.0339 8.2549 -6.7686 H 0 0 0 0 0 0 1.7510 9.2067 -6.6962 H 0 0 0 0 0 0 3.7587 7.1913 -2.6192 H 0 0 0 0 0 0 -0.7399 8.7171 -1.4244 H 0 0 0 0 0 0 0.9204 7.5729 -0.1656 H 0 0 0 0 0 0 2.5616 7.7991 -0.7132 H 0 0 0 0 0 0 2.0420 5.3198 0.7632 H 0 0 0 0 0 0 3.4977 5.7045 -0.1328 H 0 0 0 0 0 0 3.2236 3.2536 0.2713 H 0 0 0 0 0 0 3.3513 3.6242 -1.4327 H 0 0 0 0 0 0 1.0072 3.6811 -2.7728 H 0 0 0 0 0 0 -0.4163 3.2852 -1.8660 H 0 0 0 0 0 0 -0.2127 5.3345 -0.5000 H 0 0 0 0 0 0 -0.2052 5.7371 -2.2048 H 0 0 0 0 0 0 -0.9902 2.2594 -0.0204 H 0 0 0 0 0 0 -1.5127 0.0356 0.8714 H 0 0 0 0 0 0 2.6232 -1.1186 0.4341 H 0 0 0 0 0 0 3.1520 1.0701 -0.4721 H 0 0 0 0 0 0 1.8766 -2.6446 2.0769 H 0 0 0 0 0 0 0.6163 -3.8404 1.8003 H 0 0 0 0 0 0 1.5255 -3.2188 0.4284 H 0 0 0 0 0 0 1.6906 5.9169 -1.2369 N 0 3 0 0 0 0 2.1768 5.7876 -2.1131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02419396 > 44.5038 > 8.14248e-05 > 1 > ZINC02419396-724 $$$$ ZINC02420813 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.7960 2.7899 8.2851 C 0 0 0 0 0 0 -1.3027 2.7922 6.9560 O 0 0 0 0 0 0 -2.3681 1.9560 6.6708 C 0 0 0 0 0 0 -3.1015 1.2775 7.6805 C 0 0 0 0 0 0 -4.1524 0.4006 7.3542 C 0 0 0 0 0 0 -4.4843 0.1742 6.0094 C 0 0 0 0 0 0 -3.7716 0.8454 5.0046 C 0 0 0 0 0 0 -2.7194 1.7684 5.3025 C 0 0 0 0 0 0 -2.2640 2.2741 4.0288 C 0 0 0 0 0 0 -2.9446 1.6346 3.0232 C 0 0 0 0 0 0 -3.8661 0.7932 3.6254 N 0 0 0 0 0 0 -4.5023 0.2293 3.0790 H 0 0 0 0 0 0 -2.8606 1.7217 1.5627 C 0 0 0 0 0 0 -2.0392 2.4425 0.9938 O 0 0 0 0 0 0 -3.7588 0.9371 0.9418 O 0 0 0 0 0 0 -3.7934 0.9149 -0.4750 C 0 0 0 0 0 0 -1.2480 3.2385 3.8297 N 0 0 0 0 0 0 -1.2886 4.4735 4.3411 C 0 0 0 0 0 0 -2.2453 4.9404 4.9587 O 0 0 0 0 0 0 -0.0850 5.3790 4.1344 C 0 0 0 0 0 0 0.2618 7.8053 4.5963 C 0 0 0 0 0 0 -0.2473 8.9295 5.5079 C 0 0 0 0 0 0 0.0314 8.6502 6.9734 C 0 0 0 0 0 0 -0.0175 9.7092 7.9032 C 0 0 0 0 0 0 0.2034 9.4603 9.2704 C 0 0 0 0 0 0 0.4694 8.1521 9.7146 C 0 0 0 0 0 0 0.5181 7.0907 8.7914 C 0 0 0 0 0 0 0.3011 7.3320 7.4182 C 0 0 0 0 0 0 0.3838 6.1688 6.4392 C 0 0 0 0 0 0 -1.5093 3.2328 8.9816 H 0 0 0 0 0 0 0.1170 3.3825 8.3296 H 0 0 0 0 0 0 -0.5437 1.7817 8.6181 H 0 0 0 0 0 0 -2.8798 1.4073 8.7291 H 0 0 0 0 0 0 -4.6962 -0.1079 8.1390 H 0 0 0 0 0 0 -5.2795 -0.5125 5.7572 H 0 0 0 0 0 0 -4.0084 1.9069 -0.8747 H 0 0 0 0 0 0 -2.8403 0.5750 -0.8825 H 0 0 0 0 0 0 -4.5723 0.2339 -0.8180 H 0 0 0 0 0 0 -0.5262 2.9963 3.1654 H 0 0 0 0 0 0 0.8504 4.8287 4.2485 H 0 0 0 0 0 0 -0.1297 5.7453 3.1078 H 0 0 0 0 0 0 1.3523 7.8192 4.5492 H 0 0 0 0 0 0 -0.1040 7.9784 3.5830 H 0 0 0 0 0 0 0.2128 9.8774 5.2222 H 0 0 0 0 0 0 -1.3242 9.0593 5.3861 H 0 0 0 0 0 0 -0.2306 10.7191 7.5797 H 0 0 0 0 0 0 0.1644 10.2738 9.9820 H 0 0 0 0 0 0 0.6365 7.9657 10.7667 H 0 0 0 0 0 0 0.7276 6.0930 9.1517 H 0 0 0 0 0 0 -0.1413 5.3133 6.8658 H 0 0 0 0 0 0 1.4327 5.8863 6.3367 H 0 0 0 0 0 0 -0.1913 6.4916 5.1088 N 0 3 2 0 0 0 -1.1967 6.5378 5.2650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02420813 > 52_R_20_29_21_53 > 10.4968 > 8.22676e-05 > 1 > 52_R_20_29_21_53 > 52_R_20_29_21_53 > ZINC02420813-725 $$$$ ZINC02420957 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.4194 4.0886 -1.1040 C 0 0 0 0 0 0 -0.8438 3.2608 -1.4069 C 0 0 0 0 0 0 0.3218 1.1195 -2.0481 C 0 0 0 0 0 0 0.0220 1.2441 -3.5513 C 0 0 0 0 0 0 -0.5712 1.4031 0.2454 C 0 0 0 0 0 0 -1.8525 1.7132 1.0083 C 0 0 0 0 0 0 -3.0827 1.1929 0.5427 C 0 0 0 0 0 0 -4.2731 1.4513 1.2473 C 0 0 0 0 0 0 -4.2404 2.2386 2.4126 C 0 0 0 0 0 0 -3.0199 2.7754 2.8773 C 0 0 0 0 0 0 -1.8199 2.5145 2.1746 C 0 0 0 0 0 0 -0.6149 3.0288 2.5988 O 0 0 0 0 0 0 -0.5721 3.7967 3.7378 C 0 0 0 0 0 0 -1.6502 4.1116 4.4935 C 0 0 0 0 0 0 -2.9810 3.6141 4.1031 C 0 0 0 0 0 0 -3.9975 3.8778 4.7440 O 0 0 0 0 0 0 -1.6009 4.8861 5.6307 O 0 0 0 0 0 0 -0.3988 5.3931 6.0509 C 0 0 0 0 0 0 0.3865 4.6756 6.9736 C 0 0 0 0 0 0 1.6260 5.1910 7.4011 C 0 0 0 0 0 0 2.0911 6.4368 6.9104 C 0 0 0 0 0 0 1.2914 7.1494 5.9947 C 0 0 0 0 0 0 0.0509 6.6374 5.5694 C 0 0 0 0 0 0 3.2892 7.0130 7.2681 O 0 0 0 0 0 0 4.0639 6.3803 8.2767 C 0 0 0 0 0 0 -3.1195 0.4637 -0.6139 O 0 0 0 0 0 0 0.7360 3.9984 -0.0647 H 0 0 0 0 0 0 1.2593 3.8148 -1.7428 H 0 0 0 0 0 0 0.2251 5.1477 -1.2807 H 0 0 0 0 0 0 -1.1567 3.4415 -2.4355 H 0 0 0 0 0 0 -1.6684 3.6382 -0.8003 H 0 0 0 0 0 0 1.3234 1.4924 -1.8294 H 0 0 0 0 0 0 0.3388 0.0555 -1.8045 H 0 0 0 0 0 0 -0.9835 0.8980 -3.7949 H 0 0 0 0 0 0 0.1289 2.2671 -3.9133 H 0 0 0 0 0 0 0.7196 0.6356 -4.1292 H 0 0 0 0 0 0 -0.4201 0.3254 0.3259 H 0 0 0 0 0 0 0.3051 1.8633 0.7012 H 0 0 0 0 0 0 -5.2230 1.0620 0.9066 H 0 0 0 0 0 0 -5.1587 2.4360 2.9510 H 0 0 0 0 0 0 0.4362 4.1195 3.9540 H 0 0 0 0 0 0 0.0360 3.7291 7.3584 H 0 0 0 0 0 0 2.2002 4.6133 8.1091 H 0 0 0 0 0 0 1.6335 8.1049 5.6240 H 0 0 0 0 0 0 -0.5556 7.2019 4.8767 H 0 0 0 0 0 0 3.5064 6.2879 9.2098 H 0 0 0 0 0 0 4.4034 5.3938 7.9585 H 0 0 0 0 0 0 4.9492 6.9826 8.4810 H 0 0 0 0 0 0 -3.9578 0.0276 -0.7374 H 0 0 0 0 0 0 -0.6867 1.7925 -1.1838 N 0 3 0 0 0 0 -1.5849 1.3758 -1.4230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 50 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02420957 > 33.5467 > 4.02683e-05 > 1 > ZINC02420957-726 $$$$ ZINC02421154 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.9748 6.0665 0.9933 C 0 0 0 0 0 0 4.9490 4.8703 0.9251 C 0 0 0 0 0 0 4.9170 4.0729 2.2395 C 0 0 0 0 0 0 4.7969 3.9945 -0.2595 N 0 0 2 0 0 0 5.0311 4.6525 -1.5626 C 0 0 0 0 0 0 5.0711 3.7043 -2.7203 C 0 0 0 0 0 0 4.1156 3.1895 -3.5528 C 0 0 0 0 0 0 4.7921 2.3220 -4.4545 C 0 0 0 0 0 0 6.1119 2.3737 -4.1062 C 0 0 0 0 0 0 6.2986 3.2143 -3.0525 O 0 0 0 0 0 0 3.4671 3.5228 -0.2568 N 0 0 0 0 0 0 3.2365 2.1543 -0.3018 C 0 0 0 0 0 0 2.0815 1.4990 -0.0303 C 0 0 0 0 0 0 2.0277 0.0393 -0.1655 C 0 0 0 0 0 0 2.9689 -0.6673 -0.5236 O 0 0 0 0 0 0 0.8620 -0.5451 0.1228 N 0 0 0 0 0 0 -0.2626 0.0530 0.5293 C 0 0 0 0 0 0 -1.2487 -0.6442 0.7608 O 0 0 0 0 0 0 -0.2492 1.4079 0.6585 N 0 0 0 0 0 0 0.8492 2.1818 0.4147 C 0 0 0 0 0 0 0.8012 3.4124 0.5584 O 0 0 0 0 0 0 -1.4520 2.0552 1.2311 C 0 0 0 0 0 0 -1.3884 2.1798 2.7472 C 0 0 0 0 0 0 -1.8147 1.1114 3.5642 C 0 0 0 0 0 0 -1.7395 1.2180 4.9664 C 0 0 0 0 0 0 -1.2370 2.3928 5.5582 C 0 0 0 0 0 0 -0.8101 3.4614 4.7464 C 0 0 0 0 0 0 -0.8857 3.3551 3.3442 C 0 0 0 0 0 0 2.9379 5.7528 1.1165 H 0 0 0 0 0 0 4.2157 6.7054 1.8433 H 0 0 0 0 0 0 4.0346 6.6934 0.1043 H 0 0 0 0 0 0 5.9542 5.2904 0.8579 H 0 0 0 0 0 0 5.6301 3.2484 2.2101 H 0 0 0 0 0 0 5.1800 4.7032 3.0891 H 0 0 0 0 0 0 3.9312 3.6499 2.4351 H 0 0 0 0 0 0 4.2696 5.4122 -1.7401 H 0 0 0 0 0 0 5.9847 5.1793 -1.5139 H 0 0 0 0 0 0 3.0590 3.4071 -3.5065 H 0 0 0 0 0 0 4.3683 1.7315 -5.2536 H 0 0 0 0 0 0 7.0075 1.8992 -4.4804 H 0 0 0 0 0 0 2.7416 4.1265 0.1242 H 0 0 0 0 0 0 4.1086 1.6023 -0.6306 H 0 0 0 0 0 0 0.8292 -1.5478 0.0330 H 0 0 0 0 0 0 -1.6100 3.0454 0.7994 H 0 0 0 0 0 0 -2.3652 1.5195 0.9643 H 0 0 0 0 0 0 -2.2015 0.2055 3.1185 H 0 0 0 0 0 0 -2.0684 0.3976 5.5878 H 0 0 0 0 0 0 -1.1800 2.4746 6.6340 H 0 0 0 0 0 0 -0.4243 4.3633 5.1990 H 0 0 0 0 0 0 -0.5526 4.1786 2.7283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02421154 > 4_S_11_2_5 > -10.8105 > 0.000149522 > 1 > 4_S_11_2_5 > 4_S_11_2_5 > ZINC02421154-727 $$$$ ZINC02423455 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.8260 3.3542 6.6690 C 0 0 0 0 0 0 -8.1357 3.9180 5.4026 O 0 0 0 0 0 0 -9.3548 3.6055 4.8395 C 0 0 0 0 0 0 -10.1776 2.5394 5.2820 C 0 0 0 0 0 0 -11.4043 2.2717 4.6434 C 0 0 0 0 0 0 -11.8243 3.0632 3.5585 C 0 0 0 0 0 0 -11.0141 4.1227 3.1111 C 0 0 0 0 0 0 -9.7838 4.3893 3.7437 C 0 0 0 0 0 0 -9.0175 5.4379 3.3018 O 0 0 0 0 0 0 -7.9542 5.2015 2.4609 C 0 0 0 0 0 0 -7.6018 3.9783 2.0010 C 0 0 0 0 0 0 -6.5352 3.7349 1.1691 O 0 0 0 0 0 0 -5.7471 4.7857 0.7552 C 0 0 0 0 0 0 -6.0138 6.1127 1.1671 C 0 0 0 0 0 0 -7.1685 6.3818 2.0627 C 0 0 0 0 0 0 -7.4448 7.5192 2.4426 O 0 0 0 0 0 0 -5.1861 7.1681 0.7264 C 0 0 0 0 0 0 -4.0894 6.9077 -0.1149 C 0 0 0 0 0 0 -3.8167 5.5888 -0.5228 C 0 0 0 0 0 0 -4.6479 4.5253 -0.0976 C 0 0 0 0 0 0 -4.3520 3.1054 -0.5649 C 0 0 0 0 0 0 -2.4660 1.5982 -1.1121 C 0 0 0 0 0 0 -0.9420 1.6447 -1.3145 C 0 0 0 0 0 0 -0.1148 0.9160 -0.2413 C 0 0 0 0 0 0 -0.5941 1.0763 1.2113 C 0 0 0 0 0 0 -1.1963 2.4490 1.5496 C 0 0 0 0 0 0 -2.6889 2.5665 1.1861 C 0 0 0 0 0 0 -2.7263 5.3324 -1.3078 O 0 0 0 0 0 0 -7.6645 2.2780 6.5968 H 0 0 0 0 0 0 -6.9058 3.8002 7.0461 H 0 0 0 0 0 0 -8.6114 3.5534 7.3998 H 0 0 0 0 0 0 -9.8900 1.9104 6.1104 H 0 0 0 0 0 0 -12.0281 1.4605 4.9915 H 0 0 0 0 0 0 -12.7707 2.8635 3.0759 H 0 0 0 0 0 0 -11.3398 4.7406 2.2870 H 0 0 0 0 0 0 -8.1233 3.0650 2.2471 H 0 0 0 0 0 0 -5.3911 8.1839 1.0397 H 0 0 0 0 0 0 -3.4651 7.7330 -0.4291 H 0 0 0 0 0 0 -4.5357 3.0983 -1.6403 H 0 0 0 0 0 0 -5.0340 2.3738 -0.1304 H 0 0 0 0 0 0 -2.9145 1.6778 -2.1039 H 0 0 0 0 0 0 -2.7929 0.6364 -0.7125 H 0 0 0 0 0 0 -0.6073 2.6797 -1.4047 H 0 0 0 0 0 0 -0.6994 1.1885 -2.2764 H 0 0 0 0 0 0 -0.0744 -0.1501 -0.4731 H 0 0 0 0 0 0 0.9183 1.2609 -0.3171 H 0 0 0 0 0 0 -1.3100 0.2896 1.4555 H 0 0 0 0 0 0 0.2589 0.8900 1.8672 H 0 0 0 0 0 0 -0.6082 3.2589 1.1145 H 0 0 0 0 0 0 -1.1136 2.5828 2.6300 H 0 0 0 0 0 0 -3.0817 3.4357 1.7161 H 0 0 0 0 0 0 -3.2446 1.7096 1.5711 H 0 0 0 0 0 0 -2.3449 6.1299 -1.6636 H 0 0 0 0 0 0 -2.9457 2.7282 -0.2717 N 0 3 0 0 0 0 -2.4440 3.5578 -0.5816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 2 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 54 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02423455 > 48.1809 > 9.79895e-05 > 1 > ZINC02423455-728 $$$$ ZINC02423503 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -3.7197 1.2871 -0.5919 C 0 0 0 0 0 0 -2.4891 2.1139 -0.2602 C 0 0 0 0 0 0 -2.4774 3.4621 -0.0900 C 0 0 0 0 0 0 -1.1895 4.1215 0.2362 C 0 0 0 0 0 0 -1.1081 5.3262 0.4738 O 0 0 0 0 0 0 0.0119 3.2537 0.2584 C 0 0 0 0 0 0 1.2946 3.8000 0.4799 C 0 0 0 0 0 0 2.4286 2.9679 0.4848 C 0 0 0 0 0 0 2.2848 1.5846 0.2690 C 0 0 0 0 0 0 1.0028 1.0285 0.0462 C 0 0 0 0 0 0 -0.1356 1.8687 0.0409 C 0 0 0 0 0 0 -1.3736 1.3110 -0.1696 O 0 0 0 0 0 0 0.8409 -0.4675 -0.2016 C 0 0 0 0 0 0 -0.0422 -2.5997 0.6699 C 0 0 0 0 0 0 -1.4832 -2.8982 1.1382 C 0 0 0 0 0 0 -2.5143 -1.9559 0.4963 C 0 0 0 0 0 0 -1.8506 -4.3622 0.8525 C 0 0 0 0 0 0 1.3737 -1.1585 2.1317 C 0 0 0 0 0 0 0.7669 -1.5548 3.4954 C 0 0 0 0 0 0 1.8577 -1.6000 4.5762 C 0 0 0 0 0 0 -0.3599 -0.5958 3.9231 C 0 0 0 0 0 0 3.3850 0.7779 0.3013 O 0 0 0 0 0 0 -3.7270 4.2512 -0.1372 C 0 0 0 0 0 0 -4.7693 3.9948 0.7822 C 0 0 0 0 0 0 -5.9587 4.7474 0.7302 C 0 0 0 0 0 0 -6.1106 5.7602 -0.2361 C 0 0 0 0 0 0 -5.0719 6.0238 -1.1494 C 0 0 0 0 0 0 -3.8816 5.2726 -1.1006 C 0 0 0 0 0 0 -3.4450 0.3758 -1.1223 H 0 0 0 0 0 0 -4.2535 1.0105 0.3174 H 0 0 0 0 0 0 -4.4050 1.8404 -1.2360 H 0 0 0 0 0 0 1.4114 4.8636 0.6438 H 0 0 0 0 0 0 3.4008 3.4083 0.6594 H 0 0 0 0 0 0 0.1055 -0.5848 -0.9997 H 0 0 0 0 0 0 1.7644 -0.9006 -0.5892 H 0 0 0 0 0 0 0.0155 -2.7755 -0.4064 H 0 0 0 0 0 0 0.6458 -3.3276 1.1050 H 0 0 0 0 0 0 -1.5483 -2.7701 2.2187 H 0 0 0 0 0 0 -2.4804 -1.9999 -0.5935 H 0 0 0 0 0 0 -3.5284 -2.2253 0.7971 H 0 0 0 0 0 0 -2.3671 -0.9204 0.7996 H 0 0 0 0 0 0 -1.1618 -5.0519 1.3426 H 0 0 0 0 0 0 -2.8512 -4.5976 1.2190 H 0 0 0 0 0 0 -1.8355 -4.5831 -0.2159 H 0 0 0 0 0 0 2.2347 -1.7865 1.8936 H 0 0 0 0 0 0 1.7707 -0.1510 2.2474 H 0 0 0 0 0 0 0.3598 -2.5644 3.4353 H 0 0 0 0 0 0 2.3232 -0.6241 4.7227 H 0 0 0 0 0 0 1.4487 -1.9132 5.5383 H 0 0 0 0 0 0 2.6478 -2.3072 4.3195 H 0 0 0 0 0 0 -0.7679 -0.8855 4.8931 H 0 0 0 0 0 0 0.0023 0.4290 4.0218 H 0 0 0 0 0 0 -1.1941 -0.5867 3.2222 H 0 0 0 0 0 0 4.2055 1.2568 0.3253 H 0 0 0 0 0 0 -4.6629 3.2264 1.5336 H 0 0 0 0 0 0 -6.7552 4.5528 1.4343 H 0 0 0 0 0 0 -7.0221 6.3404 -0.2732 H 0 0 0 0 0 0 -5.1870 6.8071 -1.8852 H 0 0 0 0 0 0 -3.0892 5.4903 -1.8025 H 0 0 0 0 0 0 0.3950 -1.2143 1.0067 N 0 3 0 0 0 0 -0.4292 -0.7221 1.3208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 60 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 60 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 60 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC02423503 > 49.2703 > 8.67433e-05 > 1 > ZINC02423503-729 $$$$ ZINC02425482 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.7459 -9.4622 -3.2637 C 0 0 0 0 0 0 0.6200 -8.7669 -3.2773 C 0 0 0 0 0 0 0.5001 -7.2375 -3.3303 C 0 0 0 0 0 0 1.8723 -6.5433 -3.3477 C 0 0 0 0 0 0 1.7604 -5.0246 -3.3950 C 0 0 0 0 0 0 1.9714 -4.3487 -4.5414 C 0 0 0 0 0 0 1.8595 -2.8770 -4.6306 C 0 0 0 0 0 0 2.0451 -2.2592 -5.6735 O 0 0 0 0 0 0 1.5256 -2.2281 -3.4746 O 0 0 0 0 0 0 1.3133 -2.8734 -2.2763 C 0 0 0 0 0 0 1.4176 -4.2790 -2.1687 C 0 0 0 0 0 0 1.2012 -4.8937 -0.9149 C 0 0 0 0 0 0 0.8808 -4.1181 0.2151 C 0 0 0 0 0 0 0.7846 -2.7189 0.1135 C 0 0 0 0 0 0 0.9908 -2.0963 -1.1404 C 0 0 0 0 0 0 0.8710 -0.5873 -1.2595 C 0 0 0 0 0 0 0.7803 -0.6435 1.2502 C 0 0 0 0 0 0 0.4481 -1.9979 1.2381 O 0 0 0 0 0 0 0.0662 1.4554 -0.0776 C 0 0 0 0 0 0 1.4096 2.1612 0.0529 C 0 0 0 0 0 0 1.9428 2.4523 1.3295 C 0 0 0 0 0 0 3.1874 3.1025 1.4464 C 0 0 0 0 0 0 3.9023 3.4748 0.2934 C 0 0 0 0 0 0 3.3688 3.2027 -0.9795 C 0 0 0 0 0 0 2.1245 2.5531 -1.1022 C 0 0 0 0 0 0 5.0976 4.0944 0.4087 F 0 0 0 0 0 0 -1.3215 -9.2229 -4.1586 H 0 0 0 0 0 0 -0.6295 -10.5460 -3.2278 H 0 0 0 0 0 0 -1.3351 -9.1650 -2.3957 H 0 0 0 0 0 0 1.1931 -9.1220 -4.1353 H 0 0 0 0 0 0 1.1814 -9.0632 -2.3900 H 0 0 0 0 0 0 -0.0887 -6.8951 -2.4793 H 0 0 0 0 0 0 -0.0604 -6.9505 -4.2214 H 0 0 0 0 0 0 2.4069 -6.8820 -4.2370 H 0 0 0 0 0 0 2.4929 -6.8481 -2.5043 H 0 0 0 0 0 0 2.2241 -4.8739 -5.4512 H 0 0 0 0 0 0 1.2766 -5.9653 -0.8001 H 0 0 0 0 0 0 0.7141 -4.6057 1.1662 H 0 0 0 0 0 0 0.3325 -0.3211 -2.1706 H 0 0 0 0 0 0 1.8814 -0.1853 -1.3426 H 0 0 0 0 0 0 1.8646 -0.5129 1.2952 H 0 0 0 0 0 0 0.3269 -0.1861 2.1311 H 0 0 0 0 0 0 -0.4322 1.7905 -0.9892 H 0 0 0 0 0 0 -0.5799 1.7646 0.7460 H 0 0 0 0 0 0 1.4092 2.1943 2.2335 H 0 0 0 0 0 0 3.6007 3.3283 2.4197 H 0 0 0 0 0 0 3.9207 3.5041 -1.8592 H 0 0 0 0 0 0 1.7335 2.3719 -2.0940 H 0 0 0 0 0 0 0.1701 -0.0273 -0.0838 N 0 3 1 0 0 0 -0.7795 -0.3653 -0.1546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 49 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02425482 > 49_S_17_16_19_50 > 20.5455 > 5.88851e-05 > 1 > 49_S_17_16_19_50 > 49_S_17_16_19_50 > ZINC02425482-730 $$$$ ZINC02426379 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.1889 4.7297 -2.2038 C 0 0 0 0 0 0 -7.0019 3.7478 -2.1758 C 0 0 0 0 0 0 -5.5047 5.1133 -3.6704 C 0 0 0 0 0 0 -5.7071 4.2233 -4.9082 C 0 0 0 0 0 0 -5.1883 5.1748 -1.2174 C 0 0 0 0 0 0 -4.8588 4.2810 -0.0296 C 0 0 0 0 0 0 -5.7190 4.2144 1.0907 C 0 0 0 0 0 0 -5.3840 3.4001 2.1893 C 0 0 0 0 0 0 -4.1957 2.6463 2.1691 C 0 0 0 0 0 0 -3.3400 2.6962 1.0472 C 0 0 0 0 0 0 -3.6736 3.5109 -0.0532 C 0 0 0 0 0 0 -2.8756 3.5635 -1.1704 O 0 0 0 0 0 0 -1.6983 2.8519 -1.2135 C 0 0 0 0 0 0 -1.2658 2.0276 -0.2238 C 0 0 0 0 0 0 -2.0880 1.9033 1.0053 C 0 0 0 0 0 0 -1.7637 1.1754 1.9426 O 0 0 0 0 0 0 0.0304 1.3257 -0.3295 C 0 0 0 0 0 0 1.2361 2.0566 -0.3987 C 0 0 0 0 0 0 2.4693 1.3837 -0.5032 C 0 0 0 0 0 0 2.5135 -0.0323 -0.5361 C 0 0 0 0 0 0 1.3052 -0.7522 -0.4590 C 0 0 0 0 0 0 0.0707 -0.0841 -0.3534 C 0 0 0 0 0 0 3.6708 -0.7710 -0.6388 O 0 0 0 0 0 0 4.9109 -0.0792 -0.6616 C 0 0 0 0 0 0 -0.9737 3.0932 -2.5263 C 0 0 0 0 0 0 -6.8848 4.9223 1.1021 O 0 0 0 0 0 0 -9.1215 4.1953 -2.0163 H 0 0 0 0 0 0 -8.1104 5.4979 -1.4343 H 0 0 0 0 0 0 -8.3009 5.2229 -3.1695 H 0 0 0 0 0 0 -7.1569 2.9791 -2.9335 H 0 0 0 0 0 0 -7.0117 3.2054 -1.2296 H 0 0 0 0 0 0 -6.1734 5.9748 -3.7086 H 0 0 0 0 0 0 -4.4927 5.5195 -3.7216 H 0 0 0 0 0 0 -5.4709 4.7788 -5.8174 H 0 0 0 0 0 0 -5.0580 3.3467 -4.8907 H 0 0 0 0 0 0 -6.7381 3.8833 -5.0116 H 0 0 0 0 0 0 -5.9049 5.9522 -0.9518 H 0 0 0 0 0 0 -4.2721 5.7090 -1.4742 H 0 0 0 0 0 0 -6.0284 3.3389 3.0558 H 0 0 0 0 0 0 -3.9428 2.0239 3.0179 H 0 0 0 0 0 0 1.2256 3.1362 -0.3668 H 0 0 0 0 0 0 3.3702 1.9758 -0.5538 H 0 0 0 0 0 0 1.3311 -1.8323 -0.4752 H 0 0 0 0 0 0 -0.8391 -0.6629 -0.2853 H 0 0 0 0 0 0 5.0574 0.5076 0.2462 H 0 0 0 0 0 0 5.7247 -0.8020 -0.7208 H 0 0 0 0 0 0 4.9871 0.5741 -1.5318 H 0 0 0 0 0 0 -0.5816 2.1595 -2.9325 H 0 0 0 0 0 0 -1.6395 3.5271 -3.2719 H 0 0 0 0 0 0 -0.1382 3.7784 -2.3799 H 0 0 0 0 0 0 -7.3330 4.9054 1.9397 H 0 0 0 0 0 0 -5.6650 4.3827 -2.3821 N 0 3 0 0 0 0 -5.0056 3.6169 -2.4252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 52 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02426379 > 46.0454 > 6.4087e-05 > 1 > ZINC02426379-731 $$$$ ZINC02426700 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.6079 7.3465 -2.7042 C 0 0 0 0 0 0 6.6970 6.9695 -4.1838 C 0 0 0 0 0 0 7.1200 5.6168 -4.2722 O 0 0 0 0 0 0 7.4306 5.1138 -5.5180 C 0 0 0 0 0 0 7.0776 5.7464 -6.7363 C 0 0 0 0 0 0 7.4166 5.1579 -7.9704 C 0 0 0 0 0 0 8.1108 3.9344 -8.0035 C 0 0 0 0 0 0 8.4647 3.2984 -6.7995 C 0 0 0 0 0 0 8.1220 3.8815 -5.5637 C 0 0 0 0 0 0 8.4919 3.2535 -4.4013 O 0 0 0 0 0 0 7.5693 2.5089 -3.7028 C 0 0 0 0 0 0 6.2934 2.3022 -4.1044 C 0 0 0 0 0 0 5.3646 1.5685 -3.4061 O 0 0 0 0 0 0 5.7224 0.9890 -2.2092 C 0 0 0 0 0 0 7.0278 1.1321 -1.6828 C 0 0 0 0 0 0 8.0370 1.9204 -2.4363 C 0 0 0 0 0 0 9.1867 2.0681 -2.0230 O 0 0 0 0 0 0 7.3621 0.5278 -0.4514 C 0 0 0 0 0 0 6.4009 -0.2104 0.2625 C 0 0 0 0 0 0 5.0996 -0.3509 -0.2543 C 0 0 0 0 0 0 4.7584 0.2391 -1.4943 C 0 0 0 0 0 0 3.3508 0.0580 -2.0490 C 0 0 0 0 0 0 2.3909 1.9663 -0.8123 C 0 0 0 0 0 0 1.4589 2.3929 0.3315 C 0 0 0 0 0 0 0.0182 1.9658 0.0422 C 0 0 0 0 0 0 -0.0305 0.4572 -0.2204 C 0 0 0 0 0 0 0.9296 0.0304 -1.3537 C 0 0 2 0 0 0 0.5982 0.5105 -2.2769 H 0 0 0 0 0 0 0.8209 -1.4967 -1.5481 C 0 0 0 0 0 0 4.1538 -1.0337 0.4599 O 0 0 0 0 0 0 7.5774 7.2379 -2.2171 H 0 0 0 0 0 0 6.2885 8.3819 -2.5842 H 0 0 0 0 0 0 5.8952 6.7110 -2.1793 H 0 0 0 0 0 0 7.4068 7.6278 -4.6880 H 0 0 0 0 0 0 5.7206 7.0944 -4.6539 H 0 0 0 0 0 0 6.5453 6.6850 -6.7519 H 0 0 0 0 0 0 7.1488 5.6503 -8.8946 H 0 0 0 0 0 0 8.3796 3.4890 -8.9510 H 0 0 0 0 0 0 9.0095 2.3659 -6.8213 H 0 0 0 0 0 0 5.8735 2.6997 -5.0168 H 0 0 0 0 0 0 8.3615 0.6353 -0.0494 H 0 0 0 0 0 0 6.6800 -0.6538 1.2086 H 0 0 0 0 0 0 3.2702 -1.0052 -2.2670 H 0 0 0 0 0 0 3.2078 0.5797 -2.9957 H 0 0 0 0 0 0 3.4066 2.2710 -0.5559 H 0 0 0 0 0 0 2.1300 2.5053 -1.7251 H 0 0 0 0 0 0 1.5040 3.4753 0.4657 H 0 0 0 0 0 0 1.7957 1.9567 1.2738 H 0 0 0 0 0 0 -0.3701 2.5104 -0.8205 H 0 0 0 0 0 0 -0.6279 2.2235 0.8835 H 0 0 0 0 0 0 0.2117 -0.0790 0.6993 H 0 0 0 0 0 0 -1.0550 0.1736 -0.4701 H 0 0 0 0 0 0 -0.2242 -1.8067 -1.6020 H 0 0 0 0 0 0 1.2754 -1.8376 -2.4782 H 0 0 0 0 0 0 1.2754 -2.0463 -0.7222 H 0 0 0 0 0 0 4.5337 -1.5228 1.1839 H 0 0 0 0 0 0 2.3246 0.4967 -1.0649 N 0 3 1 0 0 0 2.6264 0.0337 -0.2111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 2 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 57 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02426700 > 27_S_57_26_29_28 > 57_R_27_22_23_58 > 43.6955 > 8.60661e-05 > 1 > 27_S_57_26_29_28 > 57_R_27_22_23_58 > 27_S_57_26_29_28 > 57_R_27_22_23_58 > ZINC02426700-732 $$$$ ZINC02427084 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 5.5583 5.7870 -5.6432 C 0 0 0 0 0 0 5.4540 6.9947 -4.7001 C 0 0 0 0 0 0 6.4878 8.0759 -5.0479 C 0 0 0 0 0 0 4.0398 7.5622 -4.6760 C 0 0 0 0 0 0 3.4752 8.1135 -5.8450 C 0 0 0 0 0 0 2.1821 8.6653 -5.8162 C 0 0 0 0 0 0 1.4322 8.6587 -4.6254 C 0 0 0 0 0 0 1.9747 8.0808 -3.4541 C 0 0 0 0 0 0 3.2886 7.5530 -3.4821 C 0 0 0 0 0 0 1.1217 8.0901 -2.2508 C 0 0 0 0 0 0 -0.0824 8.6927 -2.2990 C 0 0 0 0 0 0 -0.6100 9.3254 -3.5272 C 0 0 0 0 0 0 -1.7089 9.8669 -3.5493 O 0 0 0 0 0 0 0.1815 9.2349 -4.6345 O 0 0 0 0 0 0 1.5895 7.3665 -0.9950 C 0 0 0 0 0 0 2.5007 5.2120 -0.1907 C 0 0 0 0 0 0 2.6850 3.7219 -0.5281 C 0 0 0 0 0 0 1.4040 3.0684 -0.7970 N 0 0 0 0 0 0 0.5393 3.7538 -1.7589 C 0 0 0 0 0 0 0.3591 5.2377 -1.4012 C 0 0 0 0 0 0 1.1009 1.8435 -0.2986 C 0 0 0 0 0 0 -0.2221 1.5268 0.0817 C 0 0 0 0 0 0 -0.5328 0.2570 0.6028 C 0 0 0 0 0 0 0.4627 -0.7255 0.7555 C 0 0 0 0 0 0 1.7898 -0.4130 0.3761 C 0 0 0 0 0 0 2.1024 0.8584 -0.1430 C 0 0 0 0 0 0 0.0657 -1.9378 1.2723 O 0 0 0 0 0 0 1.0421 -2.9586 1.4228 C 0 0 0 0 0 0 5.3519 6.0632 -6.6779 H 0 0 0 0 0 0 6.5588 5.3536 -5.6168 H 0 0 0 0 0 0 4.8542 5.0032 -5.3637 H 0 0 0 0 0 0 5.6948 6.6388 -3.6975 H 0 0 0 0 0 0 6.4366 8.9105 -4.3478 H 0 0 0 0 0 0 7.5025 7.6780 -5.0081 H 0 0 0 0 0 0 6.3352 8.4769 -6.0504 H 0 0 0 0 0 0 4.0378 8.1335 -6.7682 H 0 0 0 0 0 0 1.7663 9.1049 -6.7124 H 0 0 0 0 0 0 3.7552 7.1546 -2.5957 H 0 0 0 0 0 0 -0.7334 8.7153 -1.4368 H 0 0 0 0 0 0 0.9115 7.5660 -0.1625 H 0 0 0 0 0 0 2.5566 7.7799 -0.7031 H 0 0 0 0 0 0 2.0197 5.3094 0.7849 H 0 0 0 0 0 0 3.4805 5.6851 -0.1066 H 0 0 0 0 0 0 3.1959 3.2368 0.3063 H 0 0 0 0 0 0 3.3322 3.6002 -1.3986 H 0 0 0 0 0 0 0.9912 3.6599 -2.7482 H 0 0 0 0 0 0 -0.4363 3.2731 -1.8437 H 0 0 0 0 0 0 -0.2290 5.3273 -0.4857 H 0 0 0 0 0 0 -0.2147 5.7228 -2.1922 H 0 0 0 0 0 0 -1.0180 2.2507 0.0010 H 0 0 0 0 0 0 -1.5482 0.0290 0.8936 H 0 0 0 0 0 0 2.5865 -1.1349 0.4706 H 0 0 0 0 0 0 3.1230 1.0517 -0.4362 H 0 0 0 0 0 0 0.5692 -3.8507 1.8336 H 0 0 0 0 0 0 1.4842 -3.2327 0.4640 H 0 0 0 0 0 0 1.8313 -2.6573 2.1129 H 0 0 0 0 0 0 1.6789 5.8989 -1.2193 N 0 3 0 0 0 0 2.1674 5.7619 -2.0931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 57 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02427084 > 42.4768 > 6.76894e-05 > 1 > ZINC02427084-733 $$$$ ZINC02428781 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -7.4271 3.4930 2.7889 C 0 0 0 0 0 0 -6.7596 2.1710 2.3938 C 0 0 0 0 0 0 -6.0678 2.2538 1.0193 C 0 0 0 0 0 0 -5.4659 0.9170 0.5118 C 0 0 1 0 0 0 -6.2925 0.2066 0.4474 H 0 0 0 0 0 0 -4.7977 0.9802 -0.8934 C 0 0 1 0 0 0 -4.6047 -0.0536 -1.1913 H 0 0 0 0 0 0 -2.5118 1.0541 0.0864 C 0 0 2 0 0 0 -2.3102 0.0297 -0.2363 H 0 0 0 0 0 0 -3.0824 0.9778 1.5191 C 0 0 0 0 0 0 -4.4579 0.3240 1.5014 C 0 0 0 0 0 0 -4.7254 -0.6408 2.2041 O 0 0 0 0 0 0 -1.2069 1.8265 -0.0002 C 0 0 0 0 0 0 -0.1262 1.2929 -0.7341 C 0 0 0 0 0 0 1.0776 2.0129 -0.8476 C 0 0 0 0 0 0 1.2294 3.2711 -0.2353 C 0 0 0 0 0 0 0.1447 3.8067 0.5004 C 0 0 0 0 0 0 -1.0635 3.0913 0.6148 C 0 0 0 0 0 0 2.4419 3.8997 -0.4026 O 0 0 0 0 0 0 2.6602 5.1367 0.2612 C 0 0 0 0 0 0 -5.6618 1.5827 -1.9950 C 0 0 0 0 0 0 -5.8147 2.9824 -2.1382 C 0 0 0 0 0 0 -6.6013 3.5132 -3.1794 C 0 0 0 0 0 0 -7.2462 2.6541 -4.1014 C 0 0 0 0 0 0 -7.0879 1.2633 -3.9558 C 0 0 0 0 0 0 -6.3056 0.7285 -2.9156 C 0 0 0 0 0 0 -8.0296 3.0830 -5.1481 O 0 0 0 0 0 0 -8.2555 4.4775 -5.2982 C 0 0 0 0 0 0 -7.9139 3.4047 3.7614 H 0 0 0 0 0 0 -6.7025 4.3048 2.8591 H 0 0 0 0 0 0 -8.1923 3.7857 2.0688 H 0 0 0 0 0 0 -7.5159 1.3836 2.3804 H 0 0 0 0 0 0 -6.0496 1.8959 3.1752 H 0 0 0 0 0 0 -5.3067 3.0340 1.0473 H 0 0 0 0 0 0 -6.8256 2.5896 0.3109 H 0 0 0 0 0 0 -2.4163 0.4066 2.1679 H 0 0 0 0 0 0 -3.1899 1.9642 1.9689 H 0 0 0 0 0 0 -0.1937 0.3264 -1.2144 H 0 0 0 0 0 0 1.9051 1.5974 -1.4068 H 0 0 0 0 0 0 0.2216 4.7675 0.9882 H 0 0 0 0 0 0 -1.8630 3.5368 1.1887 H 0 0 0 0 0 0 3.6734 5.4818 0.0542 H 0 0 0 0 0 0 1.9726 5.9062 -0.0920 H 0 0 0 0 0 0 2.5632 5.0326 1.3428 H 0 0 0 0 0 0 -5.3533 3.6768 -1.4519 H 0 0 0 0 0 0 -6.7021 4.5862 -3.2532 H 0 0 0 0 0 0 -7.5813 0.6017 -4.6549 H 0 0 0 0 0 0 -6.2187 -0.3468 -2.8396 H 0 0 0 0 0 0 -8.9092 4.6455 -6.1543 H 0 0 0 0 0 0 -8.7481 4.8992 -4.4209 H 0 0 0 0 0 0 -7.3249 5.0149 -5.4849 H 0 0 0 0 0 0 -3.4703 1.6401 -0.8778 N 0 3 0 0 0 0 -3.5875 2.6207 -0.6717 H 0 0 0 0 0 0 -3.0715 1.5750 -1.8053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 52 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 8 52 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC02428781 > 4_S_11_6_3_5 > 6_S_52_21_4_7 > 8_R_52_13_10_9 > 13.3912 > 0.000105199 > 1 > 4_S_11_6_3_5 > 6_S_52_21_4_7 > 8_R_52_13_10_9 > 4_S_11_6_3_5 > 6_S_52_21_4_7 > 8_R_52_13_10_9 > ZINC02428781-734 $$$$ ZINC02428978 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.8719 0.6858 0.9969 C 0 0 0 0 0 0 3.4238 1.1944 -0.2512 O 0 0 0 0 0 0 3.6311 0.4243 -1.3779 C 0 0 0 0 0 0 4.1934 -0.8772 -1.3546 C 0 0 0 0 0 0 4.3698 -1.6015 -2.5496 C 0 0 0 0 0 0 3.9902 -1.0372 -3.7810 C 0 0 0 0 0 0 3.4317 0.2533 -3.8158 C 0 0 0 0 0 0 3.2449 0.9776 -2.6217 C 0 0 0 0 0 0 2.7165 2.2443 -2.6837 O 0 0 0 0 0 0 1.4616 2.5148 -2.1815 C 0 0 0 0 0 0 1.2101 3.7729 -1.7711 C 0 0 0 0 0 0 0.0200 4.2057 -1.2379 O 0 0 0 0 0 0 -0.9637 3.2810 -0.9680 C 0 0 0 0 0 0 -0.8493 1.9362 -1.3906 C 0 0 0 0 0 0 0.3803 1.4923 -2.0991 C 0 0 0 0 0 0 0.4486 0.3725 -2.6052 O 0 0 0 0 0 0 -1.8983 1.0277 -1.1296 C 0 0 0 0 0 0 -3.0575 1.4546 -0.4561 C 0 0 0 0 0 0 -3.1723 2.7921 -0.0326 C 0 0 0 0 0 0 -2.1216 3.7062 -0.2769 C 0 0 0 0 0 0 -2.2240 5.1508 0.1907 C 0 0 0 0 0 0 -4.0307 5.8221 -1.4006 C 0 0 0 0 0 0 -4.4086 7.1262 -2.0973 C 0 0 0 0 0 0 -3.7239 8.1892 -1.2397 C 0 0 0 0 0 0 -2.4924 7.4888 -0.6444 C 0 0 0 0 0 0 -4.3103 3.2082 0.5946 O 0 0 0 0 0 0 3.6727 1.4198 1.7775 H 0 0 0 0 0 0 3.3457 -0.2312 1.2656 H 0 0 0 0 0 0 4.9466 0.4976 0.9893 H 0 0 0 0 0 0 4.4984 -1.3469 -0.4324 H 0 0 0 0 0 0 4.7984 -2.5932 -2.5213 H 0 0 0 0 0 0 4.1269 -1.5933 -4.6975 H 0 0 0 0 0 0 3.1401 0.6881 -4.7600 H 0 0 0 0 0 0 1.9493 4.5597 -1.8110 H 0 0 0 0 0 0 -1.8149 -0.0031 -1.4494 H 0 0 0 0 0 0 -3.8504 0.7416 -0.2759 H 0 0 0 0 0 0 -2.9018 5.2437 1.0409 H 0 0 0 0 0 0 -1.2453 5.4644 0.5576 H 0 0 0 0 0 0 -4.1054 4.9559 -2.0605 H 0 0 0 0 0 0 -4.7019 5.6551 -0.5554 H 0 0 0 0 0 0 -5.4882 7.2705 -2.1694 H 0 0 0 0 0 0 -4.0048 7.1436 -3.1114 H 0 0 0 0 0 0 -4.3949 8.5015 -0.4369 H 0 0 0 0 0 0 -3.4662 9.0831 -1.8108 H 0 0 0 0 0 0 -2.4223 7.6986 0.4250 H 0 0 0 0 0 0 -1.5710 7.8457 -1.1077 H 0 0 0 0 0 0 -4.8927 2.4958 0.8323 H 0 0 0 0 0 0 -2.6494 6.0389 -0.9161 N 0 3 0 0 0 0 -2.0382 5.8272 -1.6930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 2 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 48 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02428978 > 56.275 > 9.82099e-05 > 1 > ZINC02428978-735 $$$$ ZINC02429773 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.7592 -6.6017 1.6922 C 0 0 0 0 0 0 -0.8995 -5.1709 1.2105 C 0 0 0 0 0 0 -2.1719 -4.5688 1.1704 C 0 0 0 0 0 0 -2.3136 -3.2521 0.6971 C 0 0 0 0 0 0 -1.1863 -2.5218 0.2756 C 0 0 0 0 0 0 0.0998 -3.1075 0.3422 C 0 0 0 0 0 0 0.2335 -4.4431 0.7942 C 0 0 0 0 0 0 1.2344 -2.2741 -0.0976 C 0 0 0 0 0 0 0.9976 -1.0433 -0.5922 C 0 0 0 0 0 0 -0.3617 -0.4681 -0.6858 C 0 0 0 0 0 0 -0.5538 0.6550 -1.1363 O 0 0 0 0 0 0 -1.3750 -1.2460 -0.2074 O 0 0 0 0 0 0 2.6559 -2.7950 0.0680 C 0 0 0 0 0 0 3.1416 -1.6466 2.2256 C 0 0 0 0 0 0 3.3864 -1.8810 3.7247 C 0 0 0 0 0 0 4.5161 -2.7837 3.9515 N 0 0 0 0 0 0 4.4720 -4.0418 3.2065 C 0 0 0 0 0 0 4.2064 -3.8038 1.7094 C 0 0 0 0 0 0 5.4643 -2.5332 4.8890 C 0 0 0 0 0 0 5.9685 -3.5730 5.7028 C 0 0 0 0 0 0 6.9544 -3.3151 6.6751 C 0 0 0 0 0 0 7.4612 -2.0056 6.8518 C 0 0 0 0 0 0 6.9604 -0.9719 6.0391 C 0 0 0 0 0 0 5.9734 -1.2280 5.0692 C 0 0 0 0 0 0 8.4238 -1.6611 7.7732 O 0 0 0 0 0 0 8.9379 -2.6771 8.6226 C 0 0 0 0 0 0 -0.6002 -6.6271 2.7707 H 0 0 0 0 0 0 -1.6608 -7.1750 1.4709 H 0 0 0 0 0 0 0.0776 -7.1044 1.2065 H 0 0 0 0 0 0 -3.0495 -5.1177 1.4849 H 0 0 0 0 0 0 -3.2958 -2.8022 0.6485 H 0 0 0 0 0 0 1.1883 -4.9441 0.8116 H 0 0 0 0 0 0 1.8057 -0.4059 -0.9215 H 0 0 0 0 0 0 2.7337 -3.7490 -0.4568 H 0 0 0 0 0 0 3.3682 -2.1242 -0.4172 H 0 0 0 0 0 0 3.9653 -1.0670 1.8041 H 0 0 0 0 0 0 2.2400 -1.0438 2.1069 H 0 0 0 0 0 0 2.5005 -2.3241 4.1835 H 0 0 0 0 0 0 3.5221 -0.9243 4.2311 H 0 0 0 0 0 0 3.6998 -4.6807 3.6390 H 0 0 0 0 0 0 5.4145 -4.5834 3.3107 H 0 0 0 0 0 0 4.0717 -4.7654 1.2111 H 0 0 0 0 0 0 5.0801 -3.3332 1.2535 H 0 0 0 0 0 0 5.5959 -4.5817 5.6107 H 0 0 0 0 0 0 7.3042 -4.1396 7.2773 H 0 0 0 0 0 0 7.3442 0.0304 6.1640 H 0 0 0 0 0 0 5.6353 -0.4044 4.4598 H 0 0 0 0 0 0 8.1530 -3.1169 9.2393 H 0 0 0 0 0 0 9.4325 -3.4632 8.0506 H 0 0 0 0 0 0 9.6791 -2.2434 9.2941 H 0 0 0 0 0 0 3.0151 -2.9412 1.5039 N 0 3 0 0 0 0 2.2495 -3.4232 1.9538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02429773 > 46.0218 > 8.68247e-05 > 1 > ZINC02429773-736 $$$$ ZINC02429810 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.6035 -2.0133 -4.6486 C 0 0 0 0 0 0 -4.3741 -1.1771 -4.3527 C 0 0 0 0 0 0 -3.6246 -1.4069 -3.1832 C 0 0 0 0 0 0 -2.4781 -0.6354 -2.9144 C 0 0 0 0 0 0 -2.0763 0.3835 -3.8117 C 0 0 0 0 0 0 -0.8969 1.2436 -3.6005 C 0 0 0 0 0 0 -0.5459 2.1289 -4.5538 C 0 0 0 0 0 0 -1.3168 2.3043 -5.8037 C 0 0 0 0 0 0 -0.9821 3.1192 -6.6553 O 0 0 0 0 0 0 -2.4360 1.5348 -5.9298 O 0 0 0 0 0 0 -2.8157 0.5930 -4.9995 C 0 0 0 0 0 0 -3.9625 -0.1818 -5.2604 C 0 0 0 0 0 0 -0.1292 1.1553 -2.2880 C 0 0 0 0 0 0 -0.4120 1.1901 0.1684 C 0 0 0 0 0 0 -1.3706 1.5682 1.3090 C 0 0 0 0 0 0 -1.7204 2.9887 1.2694 N 0 0 0 0 0 0 -2.1916 3.4831 -0.0247 C 0 0 0 0 0 0 -1.2402 3.0833 -1.1663 C 0 0 0 0 0 0 -1.7488 3.7570 2.3873 C 0 0 0 0 0 0 -2.7850 4.6959 2.5932 C 0 0 0 0 0 0 -2.8149 5.4955 3.7523 C 0 0 0 0 0 0 -1.8017 5.3739 4.7329 C 0 0 0 0 0 0 -0.7693 4.4408 4.5256 C 0 0 0 0 0 0 -0.7397 3.6397 3.3689 C 0 0 0 0 0 0 -1.7486 6.1124 5.8932 O 0 0 0 0 0 0 -2.7815 7.0562 6.1391 C 0 0 0 0 0 0 -5.3315 -2.8904 -5.2369 H 0 0 0 0 0 0 -6.0802 -2.3535 -3.7287 H 0 0 0 0 0 0 -6.3399 -1.4402 -5.2135 H 0 0 0 0 0 0 -3.9240 -2.1887 -2.4978 H 0 0 0 0 0 0 -1.9190 -0.8694 -2.0226 H 0 0 0 0 0 0 0.3115 2.7750 -4.4310 H 0 0 0 0 0 0 -4.5214 -0.0144 -6.1712 H 0 0 0 0 0 0 0.7856 1.7496 -2.3398 H 0 0 0 0 0 0 0.1902 0.1211 -2.1472 H 0 0 0 0 0 0 -0.2528 0.1104 0.1767 H 0 0 0 0 0 0 0.5621 1.6544 0.3355 H 0 0 0 0 0 0 -2.2933 0.9902 1.2306 H 0 0 0 0 0 0 -0.9349 1.2834 2.2677 H 0 0 0 0 0 0 -2.2796 4.5715 -0.0113 H 0 0 0 0 0 0 -3.1957 3.0954 -0.2065 H 0 0 0 0 0 0 -0.3050 3.6389 -1.0726 H 0 0 0 0 0 0 -1.6867 3.3804 -2.1162 H 0 0 0 0 0 0 -3.5851 4.8075 1.8773 H 0 0 0 0 0 0 -3.6294 6.1940 3.8685 H 0 0 0 0 0 0 0.0111 4.3442 5.2666 H 0 0 0 0 0 0 0.0832 2.9527 3.2485 H 0 0 0 0 0 0 -2.8089 7.8278 5.3685 H 0 0 0 0 0 0 -3.7572 6.5727 6.2026 H 0 0 0 0 0 0 -2.5971 7.5507 7.0928 H 0 0 0 0 0 0 -0.9562 1.6231 -1.1435 N 0 3 0 0 0 0 -1.8578 1.1745 -1.2247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02429810 > 47.1514 > 8.06207e-05 > 1 > ZINC02429810-737 $$$$ ZINC02431037 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.2237 5.1392 -0.7801 C 0 0 0 0 0 0 -0.2955 4.0730 0.0038 O 0 0 0 0 0 0 0.4770 3.8363 1.1789 C 0 0 0 0 0 0 -0.3012 2.9202 2.1494 C 0 0 0 0 0 0 -1.0039 1.8012 1.5018 N 0 0 0 0 0 0 -0.3148 1.1144 0.4098 C 0 0 0 0 0 0 -2.3814 1.2528 -0.9449 C 0 0 0 0 0 0 -3.0746 1.4085 0.4075 C 0 0 0 0 0 0 -2.3931 1.6736 1.5457 C 0 0 0 0 0 0 -3.0690 1.8005 2.9118 C 0 0 0 0 0 0 -4.5731 2.1223 2.7904 C 0 0 1 0 0 0 -4.6574 3.1464 2.4211 H 0 0 0 0 0 0 -5.2692 1.2136 1.7608 C 0 0 0 0 0 0 -4.5436 1.2303 0.4163 C 0 0 0 0 0 0 -5.1851 1.0643 -0.6176 O 0 0 0 0 0 0 -5.2680 2.0717 4.1429 C 0 0 0 0 0 0 -5.3885 0.8521 4.8463 C 0 0 0 0 0 0 -6.0314 0.8146 6.0987 C 0 0 0 0 0 0 -6.5578 1.9948 6.6566 C 0 0 0 0 0 0 -6.4411 3.2129 5.9611 C 0 0 0 0 0 0 -5.7984 3.2518 4.7085 C 0 0 0 0 0 0 -0.1502 1.1566 -2.0603 C 0 0 0 0 0 0 -0.5406 1.9505 -3.2608 C 0 0 0 0 0 0 -0.0307 3.0663 -3.8653 C 0 0 0 0 0 0 -0.8785 3.3406 -4.9739 C 0 0 0 0 0 0 -1.8409 2.3716 -4.9656 C 0 0 0 0 0 0 -1.6479 1.5172 -3.9237 O 0 0 0 0 0 0 0.2121 6.0801 -0.2276 H 0 0 0 0 0 0 1.2468 4.9361 -1.1000 H 0 0 0 0 0 0 -0.3875 5.2731 -1.6732 H 0 0 0 0 0 0 0.7049 4.7737 1.6902 H 0 0 0 0 0 0 1.4351 3.3938 0.9029 H 0 0 0 0 0 0 -1.0205 3.5583 2.6609 H 0 0 0 0 0 0 0.3645 2.5372 2.9245 H 0 0 0 0 0 0 -0.4343 0.0348 0.5223 H 0 0 0 0 0 0 0.7572 1.3126 0.4309 H 0 0 0 0 0 0 -2.8604 1.9145 -1.6688 H 0 0 0 0 0 0 -2.5326 0.2288 -1.2910 H 0 0 0 0 0 0 -2.5954 2.5357 3.5602 H 0 0 0 0 0 0 -2.9443 0.8407 3.4153 H 0 0 0 0 0 0 -6.3018 1.5325 1.6145 H 0 0 0 0 0 0 -5.3037 0.1837 2.1147 H 0 0 0 0 0 0 -4.9920 -0.0636 4.4335 H 0 0 0 0 0 0 -6.1240 -0.1203 6.6330 H 0 0 0 0 0 0 -7.0532 1.9655 7.6168 H 0 0 0 0 0 0 -6.8481 4.1179 6.3893 H 0 0 0 0 0 0 -5.7209 4.1958 4.1889 H 0 0 0 0 0 0 0.9147 1.3083 -1.8777 H 0 0 0 0 0 0 -0.2823 0.0903 -2.2519 H 0 0 0 0 0 0 0.8461 3.6212 -3.5616 H 0 0 0 0 0 0 -0.7943 4.1422 -5.6956 H 0 0 0 0 0 0 -2.6910 2.1535 -5.5993 H 0 0 0 0 0 0 -0.9237 1.5643 -0.8650 N 0 3 2 0 0 0 -0.8536 2.5788 -0.8149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 53 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 53 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02431037 > 11_S_16_13_10_12 > 53_R_6_22_7_54 > 21.0182 > 8.43594e-05 > 1 > 11_S_16_13_10_12 > 53_R_6_22_7_54 > 11_S_16_13_10_12 > 53_R_6_22_7_54 > ZINC02431037-738 $$$$ ZINC02431049 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.0597 3.3602 -4.8909 C 0 0 0 0 0 0 -6.2511 4.2243 -3.9161 C 0 0 0 0 0 0 -4.8308 3.6839 -3.6911 C 0 0 0 0 0 0 -4.0200 4.5547 -2.7121 C 0 0 0 0 0 0 -1.7331 4.0092 -3.5280 C 0 0 0 0 0 0 -2.1085 4.5301 -1.1399 C 0 0 0 0 0 0 -1.0369 3.6091 -0.5788 C 0 0 0 0 0 0 -1.2844 2.2240 -0.3893 C 0 0 0 0 0 0 -0.2854 1.3807 0.1579 C 0 0 0 0 0 0 0.9764 1.9041 0.5178 C 0 0 0 0 0 0 1.2013 3.2752 0.3116 C 0 0 0 0 0 0 0.2289 4.1128 -0.2208 C 0 0 0 0 0 0 0.6689 5.4048 -0.3264 O 0 0 0 0 0 0 1.9653 5.4398 0.1352 C 0 0 0 0 0 0 2.6644 6.5947 0.1771 C 0 0 0 0 0 0 4.0649 6.8412 0.5623 C 0 0 0 0 0 0 4.3552 7.9725 1.3550 C 0 0 0 0 0 0 5.6782 8.2544 1.7475 C 0 0 0 0 0 0 6.7272 7.4065 1.3468 C 0 0 0 0 0 0 6.4502 6.2794 0.5510 C 0 0 0 0 0 0 5.1267 6.0000 0.1590 C 0 0 0 0 0 0 2.3794 4.0899 0.5813 C 0 0 0 0 0 0 3.4379 3.7113 1.0746 O 0 0 0 0 0 0 -2.4890 1.6958 -0.7636 O 0 0 0 0 0 0 -6.5872 3.3141 -5.8730 H 0 0 0 0 0 0 -7.1709 2.3390 -4.5243 H 0 0 0 0 0 0 -8.0623 3.7670 -5.0309 H 0 0 0 0 0 0 -6.7860 4.2792 -2.9664 H 0 0 0 0 0 0 -6.2057 5.2443 -4.3017 H 0 0 0 0 0 0 -4.3313 3.6237 -4.6584 H 0 0 0 0 0 0 -4.8973 2.6629 -3.3108 H 0 0 0 0 0 0 -4.6025 4.6480 -1.7936 H 0 0 0 0 0 0 -3.9033 5.5668 -3.1047 H 0 0 0 0 0 0 -0.7793 3.5519 -3.2611 H 0 0 0 0 0 0 -2.1116 3.4546 -4.3863 H 0 0 0 0 0 0 -1.5337 5.0334 -3.8472 H 0 0 0 0 0 0 -2.8745 4.6182 -0.3677 H 0 0 0 0 0 0 -1.7161 5.5340 -1.3109 H 0 0 0 0 0 0 -0.4680 0.3248 0.3043 H 0 0 0 0 0 0 1.7507 1.2762 0.9383 H 0 0 0 0 0 0 2.1537 7.4744 -0.1847 H 0 0 0 0 0 0 3.5614 8.6322 1.6744 H 0 0 0 0 0 0 5.8892 9.1204 2.3584 H 0 0 0 0 0 0 7.7427 7.6200 1.6490 H 0 0 0 0 0 0 7.2543 5.6274 0.2414 H 0 0 0 0 0 0 4.9420 5.1347 -0.4598 H 0 0 0 0 0 0 -2.6064 0.8055 -0.4443 H 0 0 0 0 0 0 -2.6881 3.9775 -2.3898 N 0 3 1 0 0 0 -2.8372 3.0014 -2.1377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 48 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 48 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02431049 > 48_R_6_4_5_49 > 53.7255 > 9.58272e-05 > 1 > 48_R_6_4_5_49 > 48_R_6_4_5_49 > ZINC02431049-739 $$$$ ZINC02431304 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.4646 4.6610 2.3150 C 0 0 0 0 0 0 -1.4495 4.3130 1.2151 C 0 0 0 0 0 0 -2.6316 3.7989 1.6105 N 0 0 0 0 0 0 -3.5780 3.4677 0.7118 C 0 0 0 0 0 0 -4.8150 2.9308 1.1257 C 0 0 0 0 0 0 -5.8072 2.5854 0.1845 C 0 0 0 0 0 0 -5.5763 2.7728 -1.1927 C 0 0 0 0 0 0 -4.3489 3.3070 -1.6290 C 0 0 0 0 0 0 -3.3704 3.6453 -0.6723 C 0 0 0 0 0 0 -2.1290 4.1829 -1.0941 C 0 0 0 0 0 0 -1.1484 4.5188 -0.1383 N 0 0 0 0 0 0 -0.0689 5.0003 -0.8236 C 0 0 0 0 0 0 -0.3558 4.9862 -2.1297 N 0 0 0 0 0 0 -1.6258 4.4709 -2.3019 N 0 0 0 0 0 0 1.2324 5.4835 -0.2485 C 0 0 0 0 0 0 2.9452 4.4284 -1.7159 C 0 0 0 0 0 0 3.6566 4.5494 -3.0729 C 0 0 0 0 0 0 4.4881 5.8456 -3.1652 C 0 0 0 0 0 0 3.5844 7.0523 -2.8537 C 0 0 0 0 0 0 2.8695 6.8926 -1.4997 C 0 0 0 0 0 0 5.1952 6.0042 -4.5279 C 0 0 0 0 0 0 6.1406 4.8579 -4.8358 C 0 0 0 0 0 0 7.3906 4.7789 -4.1857 C 0 0 0 0 0 0 8.2654 3.7104 -4.4622 C 0 0 0 0 0 0 7.8952 2.7183 -5.3901 C 0 0 0 0 0 0 6.6510 2.7963 -6.0444 C 0 0 0 0 0 0 5.7752 3.8644 -5.7695 C 0 0 0 0 0 0 0.4018 4.0012 2.2848 H 0 0 0 0 0 0 -0.1440 5.6996 2.2458 H 0 0 0 0 0 0 -0.9299 4.5349 3.2945 H 0 0 0 0 0 0 -5.0071 2.7820 2.1787 H 0 0 0 0 0 0 -6.7488 2.1757 0.5221 H 0 0 0 0 0 0 -6.3395 2.5073 -1.9114 H 0 0 0 0 0 0 -4.1633 3.4543 -2.6837 H 0 0 0 0 0 0 1.0623 6.4377 0.2520 H 0 0 0 0 0 0 1.6402 4.7704 0.4681 H 0 0 0 0 0 0 3.6824 4.3074 -0.9198 H 0 0 0 0 0 0 2.3283 3.5273 -1.7152 H 0 0 0 0 0 0 2.9254 4.5166 -3.8831 H 0 0 0 0 0 0 4.2984 3.6776 -3.2142 H 0 0 0 0 0 0 5.2664 5.8022 -2.4006 H 0 0 0 0 0 0 2.8475 7.1787 -3.6495 H 0 0 0 0 0 0 4.1785 7.9683 -2.8471 H 0 0 0 0 0 0 2.1984 7.7407 -1.3504 H 0 0 0 0 0 0 3.5974 6.9170 -0.6863 H 0 0 0 0 0 0 4.4620 6.0913 -5.3316 H 0 0 0 0 0 0 5.7712 6.9311 -4.5484 H 0 0 0 0 0 0 7.6897 5.5382 -3.4777 H 0 0 0 0 0 0 9.2253 3.6536 -3.9686 H 0 0 0 0 0 0 8.5696 1.9017 -5.6068 H 0 0 0 0 0 0 6.3726 2.0386 -6.7632 H 0 0 0 0 0 0 4.8260 3.9144 -6.2835 H 0 0 0 0 0 0 2.1010 5.6225 -1.4485 N 0 3 0 0 0 0 1.4141 5.6485 -2.2017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02431304 > 33.9533 > 0.000103082 > 1 > ZINC02431304-740 $$$$ ZINC02431725 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -8.3368 -2.6842 4.6568 C 0 0 0 0 0 0 -8.7492 -1.9633 3.3679 C 0 0 0 0 0 0 -8.3006 -0.4942 3.3472 C 0 0 0 0 0 0 -8.7156 0.2268 2.0499 C 0 0 0 0 0 0 -8.9084 2.5557 2.8774 C 0 0 0 0 0 0 -8.1388 2.1128 0.5686 C 0 0 0 0 0 0 -7.2834 3.3626 0.4361 C 0 0 0 0 0 0 -7.8553 4.6600 0.3874 C 0 0 0 0 0 0 -7.0338 5.8056 0.2398 C 0 0 0 0 0 0 -5.6303 5.6752 0.1429 C 0 0 0 0 0 0 -5.0870 4.3813 0.2001 C 0 0 0 0 0 0 -5.8828 3.2520 0.3451 C 0 0 0 0 0 0 -5.1407 2.1025 0.3901 O 0 0 0 0 0 0 -3.8201 2.4602 0.2345 C 0 0 0 0 0 0 -2.8371 1.5348 0.2200 C 0 0 0 0 0 0 -1.4238 1.5970 -0.0078 C 0 0 0 0 0 0 -0.4671 0.8587 0.6417 C 0 0 0 0 0 0 0.8556 1.1347 0.1859 C 0 0 0 0 0 0 0.8886 2.0762 -0.8088 C 0 0 0 0 0 0 -0.7075 2.6451 -1.2096 S 0 0 0 0 0 0 -3.7017 3.9333 0.1355 C 0 0 0 0 0 0 -2.7015 4.6415 0.0726 O 0 0 0 0 0 0 -9.2065 4.8063 0.5059 O 0 0 0 0 0 0 -7.2537 -2.6896 4.7849 H 0 0 0 0 0 0 -8.7761 -2.2141 5.5376 H 0 0 0 0 0 0 -8.6683 -3.7236 4.6435 H 0 0 0 0 0 0 -9.8336 -2.0240 3.2605 H 0 0 0 0 0 0 -8.3266 -2.4970 2.5148 H 0 0 0 0 0 0 -7.2161 -0.4557 3.4636 H 0 0 0 0 0 0 -8.7239 0.0037 4.2200 H 0 0 0 0 0 0 -9.8021 0.2274 1.9398 H 0 0 0 0 0 0 -8.3269 -0.3560 1.2125 H 0 0 0 0 0 0 -9.9435 2.6986 2.5620 H 0 0 0 0 0 0 -8.9176 2.2007 3.9074 H 0 0 0 0 0 0 -8.4293 3.5350 2.8968 H 0 0 0 0 0 0 -9.1452 2.2872 0.1837 H 0 0 0 0 0 0 -7.6978 1.3563 -0.0828 H 0 0 0 0 0 0 -7.4664 6.7962 0.2029 H 0 0 0 0 0 0 -4.9883 6.5386 0.0300 H 0 0 0 0 0 0 -3.1812 0.5173 0.3247 H 0 0 0 0 0 0 -0.6616 0.1380 1.4226 H 0 0 0 0 0 0 1.7243 0.6404 0.5980 H 0 0 0 0 0 0 1.7484 2.4738 -1.3304 H 0 0 0 0 0 0 -9.5094 5.6891 0.3263 H 0 0 0 0 0 0 -8.1948 1.6182 1.9696 N 0 3 2 0 0 0 -7.2312 1.5836 2.2735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 45 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 45 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 21 22 2 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02431725 > 45_S_6_4_5_46 > 52.6839 > 5.9045e-05 > 1 > 45_S_6_4_5_46 > 45_S_6_4_5_46 > ZINC02431725-741 $$$$ ZINC02431987 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.3767 -9.4934 4.1561 C 0 0 0 0 0 0 -6.1718 -8.5516 4.2673 C 0 0 0 0 0 0 -5.4942 -8.3021 2.9114 C 0 0 0 0 0 0 -4.2846 -7.3545 3.0257 C 0 0 0 0 0 0 -4.2975 -6.4423 0.7106 C 0 0 0 0 0 0 -2.1642 -6.6932 1.9351 C 0 0 0 0 0 0 -1.2979 -7.0031 0.7254 C 0 0 0 0 0 0 -1.2139 -8.3190 0.2002 C 0 0 0 0 0 0 -0.3880 -8.5984 -0.9173 C 0 0 0 0 0 0 0.3585 -7.5686 -1.5324 C 0 0 0 0 0 0 0.2511 -6.2728 -1.0010 C 0 0 0 0 0 0 -0.5516 -5.9879 0.0969 C 0 0 0 0 0 0 -0.5043 -4.6630 0.4360 O 0 0 0 0 0 0 0.3543 -4.0421 -0.4423 C 0 0 0 0 0 0 0.5821 -2.7132 -0.3797 C 0 0 0 0 0 0 1.4877 -1.8677 -1.1800 C 0 0 0 0 0 0 2.8120 -2.2664 -1.4691 C 0 0 0 0 0 0 3.6594 -1.4423 -2.2308 C 0 0 0 0 0 0 3.1898 -0.2063 -2.7060 C 0 0 0 0 0 0 1.8755 0.2050 -2.4173 C 0 0 0 0 0 0 1.0125 -0.6193 -1.6511 C 0 0 0 0 0 0 -0.2869 -0.2748 -1.3342 O 0 0 0 0 0 0 -0.7833 0.9750 -1.7930 C 0 0 0 0 0 0 0.8787 -5.0247 -1.4174 C 0 0 0 0 0 0 1.6352 -4.8635 -2.3712 O 0 0 0 0 0 0 -1.9614 -9.3175 0.7609 O 0 0 0 0 0 0 -7.8368 -9.6525 5.1325 H 0 0 0 0 0 0 -8.1445 -9.0865 3.4969 H 0 0 0 0 0 0 -7.0869 -10.4713 3.7695 H 0 0 0 0 0 0 -5.4552 -8.9774 4.9717 H 0 0 0 0 0 0 -6.5014 -7.6053 4.6997 H 0 0 0 0 0 0 -6.2393 -7.8956 2.2270 H 0 0 0 0 0 0 -5.1767 -9.2592 2.4934 H 0 0 0 0 0 0 -3.6123 -7.7673 3.7803 H 0 0 0 0 0 0 -4.5968 -6.3762 3.3964 H 0 0 0 0 0 0 -3.7368 -6.3770 -0.2230 H 0 0 0 0 0 0 -5.2451 -6.9227 0.4683 H 0 0 0 0 0 0 -4.5085 -5.4248 1.0435 H 0 0 0 0 0 0 -1.6899 -7.1810 2.7882 H 0 0 0 0 0 0 -2.1752 -5.6231 2.1495 H 0 0 0 0 0 0 -0.3213 -9.5987 -1.3231 H 0 0 0 0 0 0 0.9913 -7.7619 -2.3884 H 0 0 0 0 0 0 0.0709 -2.1743 0.4038 H 0 0 0 0 0 0 3.1951 -3.2078 -1.1050 H 0 0 0 0 0 0 4.6691 -1.7589 -2.4501 H 0 0 0 0 0 0 3.8387 0.4287 -3.2922 H 0 0 0 0 0 0 1.5554 1.1618 -2.7998 H 0 0 0 0 0 0 -0.2055 1.8072 -1.3885 H 0 0 0 0 0 0 -0.7828 1.0290 -2.8826 H 0 0 0 0 0 0 -1.8134 1.0979 -1.4589 H 0 0 0 0 0 0 -1.7087 -10.1791 0.4418 H 0 0 0 0 0 0 -3.5460 -7.2008 1.7445 N 0 3 1 0 0 0 -3.3775 -8.1374 1.3811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 52 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 52 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02431987 > 52_R_6_4_5_53 > 53.0032 > 9.05894e-05 > 1 > 52_R_6_4_5_53 > 52_R_6_4_5_53 > ZINC02431987-742 $$$$ ZINC02432772 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.9913 3.1489 -1.0347 C 0 0 0 0 0 0 3.6671 2.4110 -0.9454 C 0 0 0 0 0 0 3.4685 1.0625 -0.9472 C 0 0 0 0 0 0 2.1035 0.5241 -0.7846 C 0 0 0 0 0 0 1.8646 -0.6832 -0.8092 O 0 0 0 0 0 0 1.0227 1.5225 -0.6084 C 0 0 0 0 0 0 -0.3155 1.1144 -0.4172 C 0 0 0 0 0 0 -1.3328 2.0716 -0.2501 C 0 0 0 0 0 0 -1.0147 3.4424 -0.2682 C 0 0 0 0 0 0 0.3257 3.8593 -0.4475 C 0 0 0 0 0 0 1.3462 2.8953 -0.6277 C 0 0 0 0 0 0 2.6396 3.3195 -0.8202 O 0 0 0 0 0 0 0.6588 5.3465 -0.4355 C 0 0 0 0 0 0 0.1529 5.7012 -2.8251 C 0 0 0 0 0 0 -0.8193 6.3329 -3.8324 C 0 0 0 0 0 0 -0.8265 7.8568 -3.6931 C 0 0 0 0 0 0 -1.1513 8.2418 -2.2461 C 0 0 0 0 0 0 -0.1869 7.5808 -1.2354 C 0 0 1 0 0 0 0.8193 7.9575 -1.4315 H 0 0 0 0 0 0 -0.5867 8.0163 0.1901 C 0 0 0 0 0 0 -2.0085 4.3735 -0.1415 O 0 0 0 0 0 0 4.4422 0.0923 -1.0521 O 0 0 0 0 0 0 5.5908 0.3044 -1.7693 C 0 0 0 0 0 0 5.5399 0.3344 -3.1783 C 0 0 0 0 0 0 6.7178 0.5225 -3.9244 C 0 0 0 0 0 0 7.9496 0.6698 -3.2606 C 0 0 0 0 0 0 8.0061 0.6220 -1.8540 C 0 0 0 0 0 0 6.8252 0.4311 -1.0935 C 0 0 0 0 0 0 6.7948 0.3777 0.2838 O 0 0 0 0 0 0 8.0321 0.3459 0.9801 C 0 0 0 0 0 0 5.4531 3.0146 -2.0127 H 0 0 0 0 0 0 4.8544 4.2189 -0.8790 H 0 0 0 0 0 0 5.6780 2.7950 -0.2659 H 0 0 0 0 0 0 -0.5636 0.0608 -0.4003 H 0 0 0 0 0 0 -2.3511 1.7334 -0.1146 H 0 0 0 0 0 0 0.4582 5.6696 0.5841 H 0 0 0 0 0 0 1.7173 5.5355 -0.6171 H 0 0 0 0 0 0 1.1769 5.9969 -3.0612 H 0 0 0 0 0 0 0.1110 4.6176 -2.9442 H 0 0 0 0 0 0 -1.8263 5.9393 -3.6812 H 0 0 0 0 0 0 -0.5354 6.0558 -4.8494 H 0 0 0 0 0 0 -1.5594 8.2944 -4.3736 H 0 0 0 0 0 0 0.1432 8.2661 -3.9824 H 0 0 0 0 0 0 -2.1823 7.9630 -2.0194 H 0 0 0 0 0 0 -1.1081 9.3286 -2.1501 H 0 0 0 0 0 0 0.1819 7.7951 0.9307 H 0 0 0 0 0 0 -0.7363 9.0964 0.2373 H 0 0 0 0 0 0 -1.5189 7.5498 0.5128 H 0 0 0 0 0 0 -2.8318 3.9851 0.1394 H 0 0 0 0 0 0 4.5963 0.2024 -3.6863 H 0 0 0 0 0 0 6.6792 0.5426 -5.0043 H 0 0 0 0 0 0 8.8568 0.8088 -3.8315 H 0 0 0 0 0 0 8.9703 0.7318 -1.3818 H 0 0 0 0 0 0 8.6504 -0.4938 0.6592 H 0 0 0 0 0 0 8.5871 1.2755 0.8484 H 0 0 0 0 0 0 7.8416 0.2249 2.0464 H 0 0 0 0 0 0 -0.1683 6.0935 -1.4214 N 0 3 2 0 0 0 -1.1064 5.7534 -1.2242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 57 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 57 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02432772 > 18_R_57_17_20_19 > 57_S_18_13_14_58 > 52.0973 > 7.52718e-05 > 1 > 18_R_57_17_20_19 > 57_S_18_13_14_58 > 18_R_57_17_20_19 > 57_S_18_13_14_58 > ZINC02432772-743 $$$$ ZINC02432775 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.6392 -4.6570 -1.5193 C 0 0 0 0 0 0 4.7319 -3.6418 -1.7849 C 0 0 0 0 0 0 6.0473 -3.9455 -1.8275 C 0 0 0 0 0 0 7.0468 -2.8760 -2.1119 C 0 0 0 0 0 0 8.2484 -3.0820 -2.2818 O 0 0 0 0 0 0 6.4886 -1.5037 -2.2142 C 0 0 0 0 0 0 7.3368 -0.3876 -2.3851 C 0 0 0 0 0 0 6.7974 0.9101 -2.4637 C 0 0 0 0 0 0 5.4048 1.0988 -2.3816 C 0 0 0 0 0 0 4.5472 -0.0151 -2.2320 C 0 0 0 0 0 0 5.0911 -1.3160 -2.1358 C 0 0 0 0 0 0 4.2296 -2.3730 -1.9530 O 0 0 0 0 0 0 3.0358 0.1620 -2.1712 C 0 0 0 0 0 0 3.0119 1.0574 0.1258 C 0 0 0 0 0 0 2.5905 0.8167 1.5832 C 0 0 0 0 0 0 1.0703 0.6909 1.6930 C 0 0 0 0 0 0 0.5768 -0.4122 0.7526 C 0 0 0 0 0 0 1.0244 -0.1770 -0.7078 C 0 0 2 0 0 0 0.5645 0.7501 -1.0574 H 0 0 0 0 0 0 0.4875 -1.3327 -1.5792 C 0 0 0 0 0 0 4.8865 2.3602 -2.4210 O 0 0 0 0 0 0 6.4096 -5.2603 -1.6237 O 0 0 0 0 0 0 7.6073 -5.5755 -1.0302 C 0 0 0 0 0 0 8.6012 -6.2193 -1.7937 C 0 0 0 0 0 0 9.8285 -6.5728 -1.2046 C 0 0 0 0 0 0 10.0593 -6.2886 0.1535 C 0 0 0 0 0 0 9.0646 -5.6543 0.9229 C 0 0 0 0 0 0 7.8232 -5.2936 0.3397 C 0 0 0 0 0 0 6.8027 -4.6681 1.0284 O 0 0 0 0 0 0 6.9477 -4.5111 2.4326 C 0 0 0 0 0 0 2.6481 -4.2132 -1.6058 H 0 0 0 0 0 0 3.7075 -5.4787 -2.2335 H 0 0 0 0 0 0 3.7486 -5.0728 -0.5168 H 0 0 0 0 0 0 8.4086 -0.5253 -2.4487 H 0 0 0 0 0 0 7.4686 1.7498 -2.5818 H 0 0 0 0 0 0 2.6272 -0.5792 -2.8552 H 0 0 0 0 0 0 2.7273 1.1291 -2.5707 H 0 0 0 0 0 0 4.1003 1.1168 0.0979 H 0 0 0 0 0 0 2.6438 2.0276 -0.2140 H 0 0 0 0 0 0 2.9392 1.6386 2.2116 H 0 0 0 0 0 0 3.0692 -0.0843 1.9712 H 0 0 0 0 0 0 0.5945 1.6407 1.4414 H 0 0 0 0 0 0 0.7829 0.4670 2.7221 H 0 0 0 0 0 0 0.9372 -1.3800 1.1070 H 0 0 0 0 0 0 -0.5126 -0.4618 0.8070 H 0 0 0 0 0 0 -0.5697 -1.5115 -1.3749 H 0 0 0 0 0 0 0.5448 -1.1211 -2.6469 H 0 0 0 0 0 0 1.0122 -2.2694 -1.3858 H 0 0 0 0 0 0 5.5243 3.0259 -2.6514 H 0 0 0 0 0 0 8.4223 -6.4361 -2.8363 H 0 0 0 0 0 0 10.5916 -7.0604 -1.7945 H 0 0 0 0 0 0 11.0025 -6.5588 0.6067 H 0 0 0 0 0 0 9.2838 -5.4551 1.9603 H 0 0 0 0 0 0 7.1007 -5.4707 2.9289 H 0 0 0 0 0 0 7.7749 -3.8426 2.6751 H 0 0 0 0 0 0 6.0386 -4.0712 2.8420 H 0 0 0 0 0 0 2.5134 -0.0146 -0.7875 N 0 3 1 0 0 0 2.9156 -0.8824 -0.4615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 57 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 57 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02432775 > 18_S_57_17_20_19 > 57_R_18_13_14_58 > 51.9247 > 0.000104201 > 1 > 18_S_57_17_20_19 > 57_R_18_13_14_58 > 18_S_57_17_20_19 > 57_R_18_13_14_58 > ZINC02432775-744 $$$$ ZINC02433623 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.9131 1.1551 1.9301 C 0 0 0 0 0 0 1.7655 0.6186 0.4991 C 0 0 0 0 0 0 0.6684 1.3682 -0.2766 C 0 0 0 0 0 0 0.5485 0.8546 -1.7221 C 0 0 0 0 0 0 2.9312 0.2016 -1.7237 C 0 0 0 0 0 0 3.0910 0.7033 -0.2775 C 0 0 0 0 0 0 1.7698 0.6078 -3.8731 C 0 0 0 0 0 0 1.0223 1.6865 -4.6402 C 0 0 0 0 0 0 1.3716 3.0565 -4.5101 C 0 0 0 0 0 0 0.6798 4.0507 -5.2459 C 0 0 0 0 0 0 -0.3737 3.6948 -6.1171 C 0 0 0 0 0 0 -0.7061 2.3343 -6.2233 C 0 0 0 0 0 0 -0.0346 1.3500 -5.5085 C 0 0 0 0 0 0 -0.5302 0.1006 -5.7691 O 0 0 0 0 0 0 -1.5412 0.2410 -6.6929 C 0 0 0 0 0 0 -2.2347 -0.8266 -7.1443 C 0 0 0 0 0 0 -3.2875 -0.9040 -8.1723 C 0 0 0 0 0 0 -4.4086 -1.7250 -7.9315 C 0 0 0 0 0 0 -5.4403 -1.8359 -8.8844 C 0 0 0 0 0 0 -5.3659 -1.1245 -10.1064 C 0 0 0 0 0 0 -4.2426 -0.3111 -10.3468 C 0 0 0 0 0 0 -3.2120 -0.2014 -9.3942 C 0 0 0 0 0 0 -6.3243 -1.1721 -11.0941 O 0 0 0 0 0 0 -7.4747 -1.9755 -10.8759 C 0 0 0 0 0 0 -1.7289 1.6720 -7.0227 C 0 0 0 0 0 0 -2.5522 2.2105 -7.7571 O 0 0 0 0 0 0 2.3660 3.4211 -3.6450 O 0 0 0 0 0 0 2.2017 2.2071 1.9417 H 0 0 0 0 0 0 0.9783 1.0648 2.4856 H 0 0 0 0 0 0 2.6712 0.6004 2.4852 H 0 0 0 0 0 0 1.4770 -0.4321 0.5731 H 0 0 0 0 0 0 -0.2906 1.2534 0.2325 H 0 0 0 0 0 0 0.8796 2.4393 -0.2813 H 0 0 0 0 0 0 -0.2079 1.4423 -2.2449 H 0 0 0 0 0 0 0.1963 -0.1787 -1.7233 H 0 0 0 0 0 0 3.8783 0.3281 -2.2515 H 0 0 0 0 0 0 2.7085 -0.8672 -1.7269 H 0 0 0 0 0 0 3.4559 1.7323 -0.2807 H 0 0 0 0 0 0 3.8571 0.1146 0.2311 H 0 0 0 0 0 0 2.7705 0.5485 -4.3041 H 0 0 0 0 0 0 1.3059 -0.3699 -4.0138 H 0 0 0 0 0 0 0.9401 5.0960 -5.1494 H 0 0 0 0 0 0 -0.9139 4.4399 -6.6861 H 0 0 0 0 0 0 -1.9376 -1.7885 -6.7541 H 0 0 0 0 0 0 -4.4896 -2.2766 -7.0064 H 0 0 0 0 0 0 -6.2798 -2.4737 -8.6544 H 0 0 0 0 0 0 -4.1730 0.2353 -11.2762 H 0 0 0 0 0 0 -2.3625 0.4247 -9.6221 H 0 0 0 0 0 0 -7.2097 -3.0264 -10.7530 H 0 0 0 0 0 0 -8.0366 -1.6389 -10.0036 H 0 0 0 0 0 0 -8.1342 -1.9015 -11.7406 H 0 0 0 0 0 0 2.6232 4.3321 -3.7549 H 0 0 0 0 0 0 1.8538 0.9407 -2.4309 N 0 3 0 0 0 0 2.1242 1.9224 -2.4472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 53 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 53 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02433623 > 60.1134 > 8.76673e-05 > 1 > ZINC02433623-745 $$$$ ZINC02434673 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.2887 7.9509 -4.6371 C 0 0 0 0 0 0 -3.8357 7.3384 -3.3070 C 0 0 0 0 0 0 -2.3598 7.6399 -2.9964 C 0 0 0 0 0 0 -1.9024 7.0337 -1.6755 C 0 0 0 0 0 0 -1.7625 7.7965 -0.5737 C 0 0 0 0 0 0 -1.3330 7.2441 0.7289 C 0 0 0 0 0 0 -1.2095 7.9368 1.7332 O 0 0 0 0 0 0 -1.0836 5.9001 0.7592 O 0 0 0 0 0 0 -1.1990 5.0817 -0.3430 C 0 0 0 0 0 0 -1.6049 5.5906 -1.5979 C 0 0 0 0 0 0 -1.6975 4.7137 -2.7021 C 0 0 0 0 0 0 -1.3934 3.3474 -2.5564 C 0 0 0 0 0 0 -0.9812 2.8393 -1.3118 C 0 0 0 0 0 0 -0.8955 3.7085 -0.1984 C 0 0 0 0 0 0 -0.4693 3.1610 1.1524 C 0 0 0 0 0 0 0.0953 1.0853 -0.1455 C 0 0 0 0 0 0 -0.7123 1.4924 -1.2066 O 0 0 0 0 0 0 -0.1103 1.0402 2.4304 C 0 0 0 0 0 0 1.3848 1.1876 2.7022 C 0 0 0 0 0 0 2.2861 0.2355 2.1720 C 0 0 0 0 0 0 3.6683 0.3506 2.4132 C 0 0 0 0 0 0 4.1614 1.4114 3.1944 C 0 0 0 0 0 0 3.2709 2.3534 3.7415 C 0 0 0 0 0 0 1.8878 2.2431 3.5043 C 0 0 0 0 0 0 0.8289 3.4188 4.1959 Cl 0 0 0 0 0 0 -3.7092 7.5586 -5.4734 H 0 0 0 0 0 0 -5.3390 7.7297 -4.8306 H 0 0 0 0 0 0 -4.1769 9.0358 -4.6327 H 0 0 0 0 0 0 -4.0109 6.2630 -3.3345 H 0 0 0 0 0 0 -4.4636 7.7267 -2.5036 H 0 0 0 0 0 0 -2.2448 8.7239 -2.9411 H 0 0 0 0 0 0 -1.7007 7.3208 -3.8046 H 0 0 0 0 0 0 -1.9740 8.8555 -0.6073 H 0 0 0 0 0 0 -2.0020 5.0735 -3.6741 H 0 0 0 0 0 0 -1.4735 2.6896 -3.4113 H 0 0 0 0 0 0 0.5569 3.4861 1.3265 H 0 0 0 0 0 0 -1.0925 3.5821 1.9431 H 0 0 0 0 0 0 0.0973 -0.0056 -0.1161 H 0 0 0 0 0 0 1.1190 1.4436 -0.2800 H 0 0 0 0 0 0 -0.6929 1.4201 3.2706 H 0 0 0 0 0 0 -0.3488 -0.0234 2.3812 H 0 0 0 0 0 0 1.9348 -0.6011 1.5844 H 0 0 0 0 0 0 4.3563 -0.3804 2.0085 H 0 0 0 0 0 0 5.2228 1.4973 3.3849 H 0 0 0 0 0 0 3.6527 3.1610 4.3514 H 0 0 0 0 0 0 -0.5676 1.6853 1.1705 N 0 3 1 0 0 0 -1.5576 1.4903 1.1150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 46 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02434673 > 46_R_16_18_15_47 > 13.457 > 8.84843e-05 > 1 > 46_R_16_18_15_47 > 46_R_16_18_15_47 > ZINC02434673-746 $$$$ ZINC02434681 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.0617 5.0919 -0.8548 C 0 0 0 0 0 0 2.9825 3.5901 -0.6475 C 0 0 0 0 0 0 4.0155 2.7046 -0.6878 C 0 0 0 0 0 0 3.7751 1.2810 -0.3824 C 0 0 0 0 0 0 4.6789 0.4457 -0.3854 O 0 0 0 0 0 0 2.3737 0.9087 -0.0744 C 0 0 0 0 0 0 2.0288 -0.4284 0.2203 C 0 0 0 0 0 0 0.6966 -0.7691 0.5173 C 0 0 0 0 0 0 -0.2981 0.2266 0.5162 C 0 0 0 0 0 0 0.0363 1.5660 0.2069 C 0 0 0 0 0 0 1.3787 1.9097 -0.0815 C 0 0 0 0 0 0 1.6882 3.2211 -0.3568 O 0 0 0 0 0 0 -1.0565 2.6264 0.1870 C 0 0 0 0 0 0 -0.9497 3.1041 2.6395 C 0 0 0 0 0 0 -1.9516 3.6642 3.6464 C 0 0 0 0 0 0 -3.0119 4.3074 2.7558 C 0 0 0 0 0 0 -3.0325 3.4379 1.4908 C 0 0 0 0 0 0 -1.5856 -0.0954 0.8464 O 0 0 0 0 0 0 5.3308 3.0199 -0.9499 O 0 0 0 0 0 0 5.6453 3.9432 -1.9132 C 0 0 0 0 0 0 5.3756 3.6802 -3.2713 C 0 0 0 0 0 0 5.7162 4.6313 -4.2511 C 0 0 0 0 0 0 6.3343 5.8414 -3.8795 C 0 0 0 0 0 0 6.6276 6.1075 -2.5186 C 0 0 0 0 0 0 6.2836 5.1452 -1.5485 C 0 0 0 0 0 0 7.2318 7.2594 -2.0655 O 0 0 0 0 0 0 7.6779 8.2053 -3.0267 C 0 0 0 0 0 0 3.2610 5.3304 -1.9000 H 0 0 0 0 0 0 2.1258 5.5765 -0.5774 H 0 0 0 0 0 0 3.8509 5.5240 -0.2393 H 0 0 0 0 0 0 2.7913 -1.1968 0.2235 H 0 0 0 0 0 0 0.4602 -1.7983 0.7513 H 0 0 0 0 0 0 -0.6693 3.6150 -0.0622 H 0 0 0 0 0 0 -1.7591 2.3578 -0.6036 H 0 0 0 0 0 0 -0.3549 2.2867 3.0512 H 0 0 0 0 0 0 -0.2610 3.8940 2.3319 H 0 0 0 0 0 0 -1.5006 4.3693 4.3471 H 0 0 0 0 0 0 -2.3931 2.8542 4.2302 H 0 0 0 0 0 0 -2.7083 5.3247 2.5009 H 0 0 0 0 0 0 -3.9875 4.3717 3.2411 H 0 0 0 0 0 0 -3.1506 4.0563 0.5987 H 0 0 0 0 0 0 -3.8691 2.7375 1.5152 H 0 0 0 0 0 0 -1.7276 -1.0373 0.8678 H 0 0 0 0 0 0 4.9149 2.7477 -3.5632 H 0 0 0 0 0 0 5.5105 4.4305 -5.2927 H 0 0 0 0 0 0 6.5815 6.5464 -4.6589 H 0 0 0 0 0 0 6.5117 5.3356 -0.5102 H 0 0 0 0 0 0 8.4023 7.7655 -3.7137 H 0 0 0 0 0 0 6.8442 8.6189 -3.5957 H 0 0 0 0 0 0 8.1699 9.0329 -2.5158 H 0 0 0 0 0 0 -1.7664 2.6659 1.4852 N 0 3 0 0 0 0 -2.0103 1.6910 1.6453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 51 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02434681 > 55.8936 > 9.45065e-05 > 1 > ZINC02434681-747 $$$$ ZINC02434844 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.7431 7.7195 -4.8975 C 0 0 0 0 0 0 -4.2676 8.0034 -4.5947 C 0 0 0 0 0 0 -3.8118 7.3869 -3.2648 C 0 0 0 0 0 0 -2.3321 7.6769 -2.9621 C 0 0 0 0 0 0 -1.8719 7.0633 -1.6457 C 0 0 0 0 0 0 -1.7196 7.8218 -0.5425 C 0 0 0 0 0 0 -1.2880 7.2620 0.7561 C 0 0 0 0 0 0 -1.1528 7.9507 1.7616 O 0 0 0 0 0 0 -1.0503 5.9157 0.7814 O 0 0 0 0 0 0 -1.1788 5.1015 -0.3224 C 0 0 0 0 0 0 -1.5865 5.6175 -1.5738 C 0 0 0 0 0 0 -1.6923 4.7447 -2.6800 C 0 0 0 0 0 0 -1.3998 3.3752 -2.5397 C 0 0 0 0 0 0 -0.9859 2.8599 -1.2986 C 0 0 0 0 0 0 -0.8869 3.7252 -0.1832 C 0 0 0 0 0 0 -0.4590 3.1700 1.1639 C 0 0 0 0 0 0 0.0802 1.0929 -0.1425 C 0 0 0 0 0 0 -0.7287 1.5104 -1.1985 O 0 0 0 0 0 0 -0.1134 1.0424 2.4343 C 0 0 0 0 0 0 1.3843 1.1753 2.6991 C 0 0 0 0 0 0 2.2741 0.2164 2.1620 C 0 0 0 0 0 0 3.6586 0.3180 2.3967 C 0 0 0 0 0 0 4.1652 1.3721 3.1784 C 0 0 0 0 0 0 3.2861 2.3207 3.7324 C 0 0 0 0 0 0 1.9009 2.2239 3.5016 C 0 0 0 0 0 0 0.8563 3.4073 4.2017 Cl 0 0 0 0 0 0 -5.9360 6.6486 -4.9674 H 0 0 0 0 0 0 -6.3925 8.1281 -4.1225 H 0 0 0 0 0 0 -6.0386 8.1704 -5.8456 H 0 0 0 0 0 0 -4.1083 9.0826 -4.5747 H 0 0 0 0 0 0 -3.6540 7.6180 -5.4103 H 0 0 0 0 0 0 -3.9918 6.3121 -3.2883 H 0 0 0 0 0 0 -4.4290 7.7795 -2.4550 H 0 0 0 0 0 0 -2.2088 8.7598 -2.9045 H 0 0 0 0 0 0 -1.6800 7.3549 -3.7749 H 0 0 0 0 0 0 -1.9225 8.8826 -0.5719 H 0 0 0 0 0 0 -1.9986 5.1097 -3.6495 H 0 0 0 0 0 0 -1.4900 2.7206 -3.3960 H 0 0 0 0 0 0 0.5710 3.4852 1.3338 H 0 0 0 0 0 0 -1.0744 3.5946 1.9589 H 0 0 0 0 0 0 0.0723 0.0020 -0.1161 H 0 0 0 0 0 0 1.1065 1.4422 -0.2810 H 0 0 0 0 0 0 -0.6884 1.4253 3.2784 H 0 0 0 0 0 0 -0.3620 -0.0188 2.3833 H 0 0 0 0 0 0 1.9123 -0.6153 1.5738 H 0 0 0 0 0 0 4.3378 -0.4182 1.9867 H 0 0 0 0 0 0 5.2283 1.4476 3.3639 H 0 0 0 0 0 0 3.6783 3.1230 4.3426 H 0 0 0 0 0 0 -0.5708 1.6952 1.1784 N 0 3 1 0 0 0 -1.5628 1.5095 1.1271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 49 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02434844 > 49_R_17_19_16_50 > 13.3952 > 9.25416e-05 > 1 > 49_R_17_19_16_50 > 49_R_17_19_16_50 > ZINC02434844-748 $$$$ ZINC02437184 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.3504 9.3100 4.9302 C 0 0 0 0 0 0 -0.6288 8.3995 3.7257 C 0 0 0 0 0 0 0.1660 8.8422 2.4848 C 0 0 0 0 0 0 -0.0845 7.9051 1.2900 C 0 0 0 0 0 0 -0.5517 6.0233 2.8211 C 0 0 0 0 0 0 -0.3081 6.9282 4.0415 C 0 0 0 0 0 0 0.1532 5.5770 0.4797 C 0 0 0 0 0 0 0.9145 4.2905 0.7544 C 0 0 0 0 0 0 2.2520 4.3152 1.2299 C 0 0 0 0 0 0 2.9572 3.1083 1.4633 C 0 0 0 0 0 0 2.3377 1.8599 1.2323 C 0 0 0 0 0 0 1.0117 1.8610 0.7693 C 0 0 0 0 0 0 0.3100 3.0373 0.5359 C 0 0 0 0 0 0 -0.9623 2.7947 0.0929 O 0 0 0 0 0 0 -1.1138 1.4297 -0.0015 C 0 0 0 0 0 0 -2.2712 0.8778 -0.4237 C 0 0 0 0 0 0 -2.6853 -0.4656 -0.7012 C 0 0 0 0 0 0 -3.9233 -0.9978 -0.4442 C 0 0 0 0 0 0 -4.0385 -2.3620 -0.8432 C 0 0 0 0 0 0 -2.8874 -2.8499 -1.4037 C 0 0 0 0 0 0 -1.6344 -1.6419 -1.4548 S 0 0 0 0 0 0 0.1220 0.7514 0.4506 C 0 0 0 0 0 0 0.3616 -0.4447 0.5877 O 0 0 0 0 0 0 2.8537 5.5150 1.4918 O 0 0 0 0 0 0 -0.6078 10.3474 4.7108 H 0 0 0 0 0 0 -0.9392 9.0098 5.7983 H 0 0 0 0 0 0 0.7005 9.2871 5.2223 H 0 0 0 0 0 0 -1.6940 8.4776 3.4975 H 0 0 0 0 0 0 1.2326 8.8704 2.7160 H 0 0 0 0 0 0 -0.1094 9.8631 2.2127 H 0 0 0 0 0 0 0.5365 8.2236 0.4507 H 0 0 0 0 0 0 -1.1228 7.9851 0.9623 H 0 0 0 0 0 0 -1.6157 6.0022 2.5781 H 0 0 0 0 0 0 -0.2704 5.0004 3.0772 H 0 0 0 0 0 0 0.7287 6.8341 4.3704 H 0 0 0 0 0 0 -0.9208 6.5861 4.8779 H 0 0 0 0 0 0 0.6169 6.0393 -0.3932 H 0 0 0 0 0 0 -0.8856 5.3723 0.2155 H 0 0 0 0 0 0 3.9755 3.1207 1.8274 H 0 0 0 0 0 0 2.8594 0.9281 1.4058 H 0 0 0 0 0 0 -3.0353 1.5948 -0.6833 H 0 0 0 0 0 0 -4.7450 -0.4665 0.0138 H 0 0 0 0 0 0 -4.9484 -2.9295 -0.7066 H 0 0 0 0 0 0 -2.6945 -3.8422 -1.7877 H 0 0 0 0 0 0 3.7891 5.4220 1.6484 H 0 0 0 0 0 0 0.2232 6.4949 1.6417 N 0 3 0 0 0 0 1.2092 6.4564 1.8931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 46 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 46 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 22 23 2 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02437184 > 56.0859 > 8.43011e-05 > 1 > ZINC02437184-749 $$$$ ZINC02437336 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.3229 12.4294 1.8770 C 0 0 0 0 0 0 -3.8988 11.7896 0.6818 O 0 0 0 0 0 0 -3.8979 10.4134 0.6454 C 0 0 0 0 0 0 -3.5866 9.8104 -0.5897 C 0 0 0 0 0 0 -3.5592 8.4091 -0.7218 C 0 0 0 0 0 0 -3.8335 7.5922 0.3916 C 0 0 0 0 0 0 -4.1553 8.1824 1.6290 C 0 0 0 0 0 0 -4.1859 9.5848 1.7588 C 0 0 0 0 0 0 -3.7973 6.2275 0.2696 O 0 0 0 0 0 0 -2.6097 5.5599 0.4681 C 0 0 0 0 0 0 -1.4402 6.1621 0.7878 C 0 0 0 0 0 0 -0.2501 5.5025 0.9817 O 0 0 0 0 0 0 -0.2110 4.1304 0.8703 C 0 0 0 0 0 0 -1.3673 3.3861 0.5366 C 0 0 0 0 0 0 -2.6529 4.0957 0.3102 C 0 0 0 0 0 0 -3.6830 3.4956 0.0061 O 0 0 0 0 0 0 -1.2937 1.9806 0.4248 C 0 0 0 0 0 0 -0.0735 1.3136 0.6361 C 0 0 0 0 0 0 1.0799 2.0496 0.9648 C 0 0 0 0 0 0 1.0145 3.4574 1.0923 C 0 0 0 0 0 0 2.2676 4.2347 1.4729 C 0 0 0 0 0 0 3.1493 4.4047 -0.8616 C 0 0 0 0 0 0 4.5482 4.5812 -1.4477 C 0 0 0 0 0 0 5.3629 5.0720 -0.2532 C 0 0 0 0 0 0 4.7126 4.3957 0.9619 C 0 0 0 0 0 0 2.2744 1.4042 1.1312 O 0 0 0 0 0 0 -4.3170 13.5093 1.7285 H 0 0 0 0 0 0 -5.3398 12.1400 2.1460 H 0 0 0 0 0 0 -3.6516 12.2079 2.7075 H 0 0 0 0 0 0 -3.3764 10.4347 -1.4461 H 0 0 0 0 0 0 -3.3311 7.9629 -1.6785 H 0 0 0 0 0 0 -4.3837 7.5583 2.4805 H 0 0 0 0 0 0 -4.4367 10.0012 2.7224 H 0 0 0 0 0 0 -1.3230 7.2278 0.9225 H 0 0 0 0 0 0 -2.1784 1.4103 0.1718 H 0 0 0 0 0 0 -0.0423 0.2373 0.5341 H 0 0 0 0 0 0 2.0885 5.3092 1.5241 H 0 0 0 0 0 0 2.5565 3.9179 2.4765 H 0 0 0 0 0 0 2.5418 3.7006 -1.4331 H 0 0 0 0 0 0 2.6306 5.3657 -0.8590 H 0 0 0 0 0 0 4.5712 5.2738 -2.2910 H 0 0 0 0 0 0 4.9351 3.6218 -1.7968 H 0 0 0 0 0 0 5.2700 6.1564 -0.1670 H 0 0 0 0 0 0 6.4263 4.8436 -0.3459 H 0 0 0 0 0 0 4.6701 5.0825 1.8096 H 0 0 0 0 0 0 5.2901 3.5247 1.2766 H 0 0 0 0 0 0 2.1675 0.4594 1.1921 H 0 0 0 0 0 0 3.3688 3.9435 0.5277 N 0 3 0 0 0 0 3.3888 2.9262 0.5040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 2 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 48 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02437336 > 47.3187 > 5.72684e-05 > 1 > ZINC02437336-750 $$$$ ZINC02438438 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.5367 4.4092 0.1458 C 0 0 0 0 0 0 1.2628 3.6448 -0.2499 C 0 0 0 0 0 0 2.2304 1.4673 -0.9588 C 0 0 0 0 0 0 2.4884 0.0197 -0.5065 C 0 0 0 0 0 0 1.2093 -0.7419 -0.1399 C 0 0 0 0 0 0 0.0374 0.0018 0.1691 C 0 0 0 0 0 0 -1.1403 -0.7055 0.5131 C 0 0 0 0 0 0 -0.0354 -2.8181 0.2954 C 0 0 0 0 0 0 1.1788 -2.1665 -0.0673 C 0 0 0 0 0 0 2.3768 -2.9351 -0.3908 C 0 0 0 0 0 0 3.3267 -3.5356 -0.6455 N 0 0 0 0 0 0 -0.2038 -4.1626 0.4037 N 0 0 0 0 0 0 0.5524 -5.0394 1.3006 C 0 0 0 0 0 0 -0.0213 -6.4459 1.1255 C 0 0 0 0 0 0 -1.4618 -6.1868 0.7097 C 0 0 0 0 0 0 -1.3622 -4.8973 -0.1059 C 0 0 0 0 0 0 -2.2979 -0.0961 0.8025 N 0 0 0 0 0 0 -3.5757 -0.6703 1.1970 C 0 0 0 0 0 0 -4.5760 0.4160 1.4242 C 0 0 0 0 0 0 -5.8886 0.4108 1.8032 C 0 0 0 0 0 0 -6.3016 1.7710 1.8443 C 0 0 0 0 0 0 -5.2112 2.5111 1.4874 C 0 0 0 0 0 0 -4.1458 1.7016 1.2271 O 0 0 0 0 0 0 0.0210 1.5382 0.1028 C 0 0 0 0 0 0 3.4000 4.1402 -0.4635 H 0 0 0 0 0 0 2.3894 5.4829 0.0126 H 0 0 0 0 0 0 2.7993 4.2554 1.1935 H 0 0 0 0 0 0 1.0187 3.8314 -1.2981 H 0 0 0 0 0 0 0.4373 4.0616 0.3315 H 0 0 0 0 0 0 3.1893 1.9738 -1.0776 H 0 0 0 0 0 0 1.7561 1.4748 -1.9429 H 0 0 0 0 0 0 3.1568 0.0094 0.3569 H 0 0 0 0 0 0 3.0229 -0.4891 -1.3116 H 0 0 0 0 0 0 1.6236 -5.0426 1.1014 H 0 0 0 0 0 0 0.4089 -4.7021 2.3285 H 0 0 0 0 0 0 0.0612 -7.0563 2.0266 H 0 0 0 0 0 0 0.5061 -6.9677 0.3244 H 0 0 0 0 0 0 -2.0790 -6.0263 1.5956 H 0 0 0 0 0 0 -1.8986 -7.0143 0.1475 H 0 0 0 0 0 0 -2.2900 -4.3271 -0.0504 H 0 0 0 0 0 0 -1.1867 -5.1329 -1.1570 H 0 0 0 0 0 0 -2.4147 0.9115 0.7613 H 0 0 0 0 0 0 -3.9388 -1.3441 0.4193 H 0 0 0 0 0 0 -3.4570 -1.2550 2.1106 H 0 0 0 0 0 0 -6.4870 -0.4619 2.0254 H 0 0 0 0 0 0 -7.2773 2.1601 2.1029 H 0 0 0 0 0 0 -5.0398 3.5730 1.3763 H 0 0 0 0 0 0 -0.5811 1.8228 -0.7631 H 0 0 0 0 0 0 -0.4925 1.9288 0.9841 H 0 0 0 0 0 0 1.3624 2.1810 0.0117 N 0 3 2 0 0 0 1.7920 2.1061 0.9256 H 0 0 0 0 0 0 -1.1182 -2.0483 0.5572 N 0 3 0 0 0 0 -1.9831 -2.5209 0.8242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 17 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 8 52 2 0 0 0 9 10 1 0 0 0 10 11 3 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC02438438 > 50_R_24_3_2_51 > 116.937 > 0.000135337 > 1 > 50_R_24_3_2_51 > 50_R_24_3_2_51 > ZINC02438438-751 $$$$ ZINC02438715 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.2357 -11.3002 1.0109 C 0 0 0 0 0 0 -1.6061 -9.4423 2.5909 C 0 0 0 0 0 0 -1.7174 -9.0367 0.1462 C 0 0 0 0 0 0 -2.7664 -7.9375 0.1907 C 0 0 0 0 0 0 -4.1499 -8.2450 0.2695 C 0 0 0 0 0 0 -5.1193 -7.2112 0.2868 C 0 0 0 0 0 0 -4.7235 -5.8560 0.2333 C 0 0 0 0 0 0 -3.3488 -5.5762 0.1659 C 0 0 0 0 0 0 -2.3888 -6.5814 0.1450 C 0 0 0 0 0 0 -1.1181 -6.0759 0.0768 O 0 0 0 0 0 0 -1.2221 -4.7042 0.0476 C 0 0 0 0 0 0 -0.1328 -3.9103 -0.0202 C 0 0 0 0 0 0 -0.1139 -2.4574 -0.0539 C 0 0 0 0 0 0 1.0348 -1.7584 -0.1211 C 0 0 0 0 0 0 1.1800 -0.2864 -0.1652 C 0 0 0 0 0 0 0.0492 0.5645 -0.2134 C 0 0 0 0 0 0 0.1981 1.9623 -0.2493 C 0 0 0 0 0 0 1.4822 2.5296 -0.2357 C 0 0 0 0 0 0 2.6153 1.6985 -0.1857 C 0 0 0 0 0 0 2.4793 0.2867 -0.1492 C 0 0 0 0 0 0 3.5615 -0.5705 -0.0968 O 0 0 0 0 0 0 4.8694 -0.0158 -0.0924 C 0 0 0 0 0 0 -2.6452 -4.3012 0.1035 C 0 0 0 0 0 0 -3.1427 -3.1775 0.1068 O 0 0 0 0 0 0 -4.5470 -9.5507 0.3578 O 0 0 0 0 0 0 -0.1513 -11.1812 0.9786 H 0 0 0 0 0 0 -1.4749 -12.0170 1.7982 H 0 0 0 0 0 0 -1.5579 -11.7384 0.0648 H 0 0 0 0 0 0 -2.1939 -8.5446 2.7895 H 0 0 0 0 0 0 -1.8420 -10.1611 3.3771 H 0 0 0 0 0 0 -0.5505 -9.1796 2.6783 H 0 0 0 0 0 0 -1.8252 -9.5401 -0.8160 H 0 0 0 0 0 0 -0.7090 -8.6200 0.1736 H 0 0 0 0 0 0 -6.1747 -7.4396 0.3477 H 0 0 0 0 0 0 -5.4492 -5.0536 0.2460 H 0 0 0 0 0 0 0.8235 -4.4112 -0.0532 H 0 0 0 0 0 0 -1.0485 -1.9215 -0.0226 H 0 0 0 0 0 0 1.9590 -2.3170 -0.1511 H 0 0 0 0 0 0 -0.9528 0.1663 -0.2284 H 0 0 0 0 0 0 -0.6744 2.5989 -0.2881 H 0 0 0 0 0 0 1.5996 3.6034 -0.2633 H 0 0 0 0 0 0 3.5827 2.1758 -0.1758 H 0 0 0 0 0 0 5.6015 -0.8223 -0.0550 H 0 0 0 0 0 0 5.0620 0.5604 -0.9984 H 0 0 0 0 0 0 5.0323 0.6161 0.7817 H 0 0 0 0 0 0 -5.4874 -9.6497 0.2400 H 0 0 0 0 0 0 -1.9114 -10.0045 1.2526 N 0 3 0 0 0 0 -2.9151 -10.1780 1.2196 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 47 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02438715 > 48.933 > 6.04661e-05 > 1 > ZINC02438715-752 $$$$ ZINC02439593 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.2023 -1.6731 -0.9412 C 0 0 0 0 0 0 -4.2592 -2.2505 -2.0036 C 0 0 0 0 0 0 -3.8164 -1.2008 -3.0121 C 0 0 0 0 0 0 -2.5986 -0.5172 -2.8126 C 0 0 0 0 0 0 -2.1601 0.4621 -3.7365 C 0 0 0 0 0 0 -0.9089 1.2294 -3.5866 C 0 0 0 0 0 0 -0.5318 2.0759 -4.5647 C 0 0 0 0 0 0 -1.3406 2.3008 -5.7822 C 0 0 0 0 0 0 -0.9786 3.0764 -6.6588 O 0 0 0 0 0 0 -2.5235 1.6249 -5.8474 O 0 0 0 0 0 0 -2.9350 0.7239 -4.8898 C 0 0 0 0 0 0 -4.1539 0.0471 -5.0830 C 0 0 0 0 0 0 -4.6015 -0.9036 -4.1486 C 0 0 0 0 0 0 -5.7952 -1.5237 -4.3678 O 0 0 0 0 0 0 -0.0971 1.0998 -2.3043 C 0 0 0 0 0 0 -0.2850 1.1799 0.1611 C 0 0 0 0 0 0 -1.1787 1.6289 1.3282 C 0 0 0 0 0 0 -1.4423 3.0680 1.2860 N 0 0 0 0 0 0 -1.9057 3.5900 -0.0005 C 0 0 0 0 0 0 -1.0176 3.1159 -1.1637 C 0 0 0 0 0 0 -1.4383 3.8318 2.4078 C 0 0 0 0 0 0 -2.4347 4.8145 2.6162 C 0 0 0 0 0 0 -2.4297 5.6077 3.7800 C 0 0 0 0 0 0 -1.4266 5.4312 4.7502 C 0 0 0 0 0 0 -0.4287 4.4594 4.5537 C 0 0 0 0 0 0 -0.4348 3.6649 3.3908 C 0 0 0 0 0 0 -6.1064 -1.2627 -1.3931 H 0 0 0 0 0 0 -5.5103 -2.4447 -0.2344 H 0 0 0 0 0 0 -4.7237 -0.8759 -0.3728 H 0 0 0 0 0 0 -4.7406 -3.0804 -2.5229 H 0 0 0 0 0 0 -3.3831 -2.6838 -1.5196 H 0 0 0 0 0 0 -2.0106 -0.7814 -1.9485 H 0 0 0 0 0 0 0.3769 2.6554 -4.4860 H 0 0 0 0 0 0 -4.7505 0.2551 -5.9606 H 0 0 0 0 0 0 -6.0489 -2.1553 -3.7123 H 0 0 0 0 0 0 0.8557 1.6250 -2.3998 H 0 0 0 0 0 0 0.1517 0.0466 -2.1617 H 0 0 0 0 0 0 -0.1978 0.0921 0.1745 H 0 0 0 0 0 0 0.7228 1.5794 0.2920 H 0 0 0 0 0 0 -2.1376 1.1089 1.2879 H 0 0 0 0 0 0 -0.7277 1.3263 2.2742 H 0 0 0 0 0 0 -1.9105 4.6822 0.0100 H 0 0 0 0 0 0 -2.9406 3.2794 -0.1551 H 0 0 0 0 0 0 -0.0417 3.6014 -1.0998 H 0 0 0 0 0 0 -1.4670 3.4399 -2.1035 H 0 0 0 0 0 0 -3.2282 4.9656 1.9000 H 0 0 0 0 0 0 -3.1992 6.3514 3.9315 H 0 0 0 0 0 0 -1.4227 6.0406 5.6435 H 0 0 0 0 0 0 0.3450 4.3269 5.2966 H 0 0 0 0 0 0 0.3570 2.9430 3.2643 H 0 0 0 0 0 0 -0.8426 1.6393 -1.1357 N 0 3 0 0 0 0 -1.7781 1.2605 -1.1778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02439593 > 46.1326 > 8.37185e-05 > 1 > ZINC02439593-753 $$$$ ZINC02439908 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -7.6257 -5.5931 -3.9524 C 0 0 0 0 0 0 -5.5525 -4.5304 -4.7694 C 0 0 0 0 0 0 -4.6516 -3.2880 -4.6396 C 0 0 0 0 0 0 -4.1369 -3.0553 -3.2146 C 0 0 0 0 0 0 -4.8187 -3.6747 -2.1332 C 0 0 0 0 0 0 -4.3622 -3.4261 -0.8190 C 0 0 0 0 0 0 -2.6189 -1.9918 -1.5947 C 0 0 0 0 0 0 -3.0293 -2.1976 -2.9427 C 0 0 0 0 0 0 -2.3314 -1.5276 -4.0358 C 0 0 0 0 0 0 -1.7813 -0.9990 -4.8983 N 0 0 0 0 0 0 -1.5772 -1.2042 -1.2395 N 0 0 0 0 0 0 -1.0543 -0.9163 0.0851 C 0 0 0 0 0 0 0.1132 0.0087 -0.0101 C 0 0 0 0 0 0 0.9422 0.5730 0.9183 C 0 0 0 0 0 0 1.8717 1.3696 0.1940 C 0 0 0 0 0 0 1.5444 1.2351 -1.1248 C 0 0 0 0 0 0 0.4721 0.4071 -1.2683 O 0 0 0 0 0 0 -4.9263 -3.9764 0.2639 N 0 0 0 0 0 0 -4.5668 -5.3068 0.7518 C 0 0 0 0 0 0 -5.2277 -5.4561 2.1202 C 0 0 0 0 0 0 -5.2697 -4.0262 2.6387 C 0 0 0 0 0 0 -5.4863 -3.2002 1.3714 C 0 0 0 0 0 0 -6.0193 -4.6061 -2.3586 C 0 0 0 0 0 0 -8.4132 -5.5465 -3.1976 H 0 0 0 0 0 0 -8.1044 -5.4735 -4.9263 H 0 0 0 0 0 0 -7.1865 -6.5922 -3.9167 H 0 0 0 0 0 0 -4.9524 -5.4394 -4.6842 H 0 0 0 0 0 0 -6.0012 -4.5489 -5.7651 H 0 0 0 0 0 0 -5.1948 -2.3966 -4.9598 H 0 0 0 0 0 0 -3.8168 -3.4022 -5.3345 H 0 0 0 0 0 0 -1.0325 -0.7167 -1.9490 H 0 0 0 0 0 0 -0.7496 -1.8439 0.5718 H 0 0 0 0 0 0 -1.8333 -0.4629 0.6996 H 0 0 0 0 0 0 0.8957 0.4368 1.9903 H 0 0 0 0 0 0 2.6820 1.9687 0.5883 H 0 0 0 0 0 0 1.9553 1.6424 -2.0396 H 0 0 0 0 0 0 -4.8844 -6.1001 0.0747 H 0 0 0 0 0 0 -3.4817 -5.3735 0.8532 H 0 0 0 0 0 0 -4.6887 -6.1350 2.7833 H 0 0 0 0 0 0 -6.2438 -5.8382 2.0088 H 0 0 0 0 0 0 -4.3116 -3.7711 3.0945 H 0 0 0 0 0 0 -6.0458 -3.8668 3.3893 H 0 0 0 0 0 0 -5.0392 -2.2092 1.4651 H 0 0 0 0 0 0 -6.5545 -3.0593 1.1981 H 0 0 0 0 0 0 -5.6876 -5.6258 -2.1529 H 0 0 0 0 0 0 -6.7980 -4.3788 -1.6271 H 0 0 0 0 0 0 -6.6058 -4.5378 -3.7249 N 0 3 2 0 0 0 -7.1124 -3.6635 -3.7954 H 0 0 0 0 0 0 -3.3109 -2.6168 -0.6124 N 0 3 0 0 0 0 -3.0294 -2.4923 0.3622 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 18 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 49 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC02439908 > 47_R_23_2_1_48 > 102.418 > 0.000115894 > 1 > 47_R_23_2_1_48 > 47_R_23_2_1_48 > ZINC02439908-754 $$$$ ZINC02440259 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.3624 -2.2206 -2.0029 C 0 0 0 0 0 0 -2.0680 -1.5833 -0.9025 N 0 0 0 0 0 0 -3.2218 -2.0492 -0.2750 C 0 0 0 0 0 0 -4.0360 -3.1812 -0.4500 C 0 0 0 0 0 0 -5.1580 -3.3554 0.3844 C 0 0 0 0 0 0 -5.4647 -2.4105 1.3900 C 0 0 0 0 0 0 -4.6392 -1.2678 1.5443 C 0 0 0 0 0 0 -3.5125 -1.0755 0.7230 C 0 0 0 0 0 0 -2.5753 -0.0537 0.7111 N 0 0 0 0 0 0 -1.7531 -0.4275 -0.2743 C 0 0 0 0 0 0 -0.5515 0.3934 -0.6608 C 0 0 0 0 0 0 0.5787 0.8047 1.5502 C 0 0 0 0 0 0 0.9044 2.0550 2.3637 C 0 0 0 0 0 0 0.8872 3.1703 1.3179 C 0 0 0 0 0 0 -0.1260 2.7070 0.2600 C 0 0 0 0 0 0 -6.6160 -2.6631 2.1856 N 0 0 0 0 0 0 -7.0338 -2.0888 3.3286 C 0 0 0 0 0 0 -6.4451 -1.1789 3.9113 O 0 0 0 0 0 0 -8.3345 -2.6430 3.9151 C 0 0 0 0 0 0 -8.8097 -3.7148 3.0998 O 0 0 0 0 0 0 -9.9789 -4.3420 3.4700 C 0 0 0 0 0 0 -10.7430 -3.9970 4.6135 C 0 0 0 0 0 0 -11.9289 -4.6953 4.9150 C 0 0 0 0 0 0 -12.3652 -5.7424 4.0822 C 0 0 0 0 0 0 -11.6130 -6.0912 2.9455 C 0 0 0 0 0 0 -10.4276 -5.3930 2.6445 C 0 0 0 0 0 0 -0.4326 -2.6633 -1.6437 H 0 0 0 0 0 0 -1.9746 -3.0111 -2.4391 H 0 0 0 0 0 0 -1.1421 -1.4941 -2.7858 H 0 0 0 0 0 0 -3.8104 -3.9141 -1.2098 H 0 0 0 0 0 0 -5.7809 -4.2305 0.2487 H 0 0 0 0 0 0 -4.8534 -0.5212 2.2931 H 0 0 0 0 0 0 -0.7922 0.9590 -1.5621 H 0 0 0 0 0 0 0.3189 -0.2351 -0.8550 H 0 0 0 0 0 0 0.1597 0.0043 2.1632 H 0 0 0 0 0 0 1.4894 0.4293 1.0794 H 0 0 0 0 0 0 1.8566 1.9827 2.8925 H 0 0 0 0 0 0 0.1262 2.2303 3.1094 H 0 0 0 0 0 0 1.8767 3.2656 0.8665 H 0 0 0 0 0 0 0.6334 4.1413 1.7474 H 0 0 0 0 0 0 0.2667 2.8846 -0.7429 H 0 0 0 0 0 0 -1.0667 3.2538 0.3481 H 0 0 0 0 0 0 -7.2246 -3.4174 1.8949 H 0 0 0 0 0 0 -8.1376 -2.9889 4.9310 H 0 0 0 0 0 0 -9.0673 -1.8358 3.9580 H 0 0 0 0 0 0 -10.4451 -3.2013 5.2789 H 0 0 0 0 0 0 -12.5060 -4.4268 5.7882 H 0 0 0 0 0 0 -13.2753 -6.2770 4.3151 H 0 0 0 0 0 0 -11.9453 -6.8947 2.3041 H 0 0 0 0 0 0 -9.8574 -5.6684 1.7697 H 0 0 0 0 0 0 -0.3754 1.2705 0.5221 N 0 3 0 0 0 0 -1.3047 1.1821 0.9443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02440259 > 40.0653 > 9.91932e-05 > 1 > ZINC02440259-755 $$$$ ZINC02440620 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.1637 7.8917 4.6734 C 0 0 0 0 0 0 -0.6910 6.1857 3.6639 C 0 0 0 0 0 0 -0.6636 4.8663 2.8732 C 0 0 0 0 0 0 -1.4415 3.8169 3.5295 N 0 0 0 0 0 0 -2.7632 4.1621 4.0521 C 0 0 0 0 0 0 -2.7492 5.4970 4.8180 C 0 0 0 0 0 0 -1.2327 2.4966 3.0980 C 0 0 0 0 0 0 -1.4460 1.2525 3.6569 C 0 0 0 0 0 0 -1.0158 0.2979 2.7437 N 0 0 0 0 0 0 -0.5539 0.9865 1.7036 C 0 0 0 0 0 0 -0.6444 2.3345 1.8733 O 0 0 0 0 0 0 0.0300 0.4431 0.4396 C 0 0 0 0 0 0 -0.2916 1.3599 -0.5992 O 0 0 0 0 0 0 0.1422 1.0713 -1.8740 C 0 0 0 0 0 0 0.8977 -0.0747 -2.2230 C 0 0 0 0 0 0 1.2966 -0.2845 -3.5575 C 0 0 0 0 0 0 0.9581 0.6346 -4.5742 C 0 0 0 0 0 0 0.2054 1.7744 -4.2185 C 0 0 0 0 0 0 -0.1972 1.9887 -2.8865 C 0 0 0 0 0 0 1.3785 0.4092 -5.9703 C 0 0 0 0 0 0 1.8649 1.4748 -6.7617 C 0 0 0 0 0 0 2.2678 1.2621 -8.0947 C 0 0 0 0 0 0 2.1880 -0.0249 -8.6571 C 0 0 0 0 0 0 1.7055 -1.0959 -7.8830 C 0 0 0 0 0 0 1.3050 -0.8779 -6.5502 C 0 0 0 0 0 0 -1.9912 0.9129 4.9285 C 0 0 0 0 0 0 -2.4523 0.6907 5.9668 N 0 0 0 0 0 0 -1.7285 8.6636 4.0365 H 0 0 0 0 0 0 -3.2018 8.1706 4.8619 H 0 0 0 0 0 0 -1.6331 7.9026 5.6273 H 0 0 0 0 0 0 -0.0916 6.0817 4.5707 H 0 0 0 0 0 0 -0.2260 6.9742 3.0694 H 0 0 0 0 0 0 0.3711 4.5384 2.7499 H 0 0 0 0 0 0 -1.0583 5.0181 1.8665 H 0 0 0 0 0 0 -3.4627 4.2153 3.2154 H 0 0 0 0 0 0 -3.1407 3.3802 4.7121 H 0 0 0 0 0 0 -2.2293 5.3674 5.7697 H 0 0 0 0 0 0 -3.7734 5.7878 5.0584 H 0 0 0 0 0 0 -0.3972 -0.5414 0.2424 H 0 0 0 0 0 0 1.1094 0.3465 0.5629 H 0 0 0 0 0 0 1.1892 -0.8134 -1.4924 H 0 0 0 0 0 0 1.8794 -1.1612 -3.8012 H 0 0 0 0 0 0 -0.0782 2.4890 -4.9774 H 0 0 0 0 0 0 -0.7771 2.8661 -2.6421 H 0 0 0 0 0 0 1.9415 2.4674 -6.3430 H 0 0 0 0 0 0 2.6402 2.0865 -8.6854 H 0 0 0 0 0 0 2.4962 -0.1905 -9.6797 H 0 0 0 0 0 0 1.6402 -2.0854 -8.3121 H 0 0 0 0 0 0 0.9282 -1.7099 -5.9736 H 0 0 0 0 0 0 -2.0803 6.5607 4.0275 N 0 3 0 0 0 0 -2.5868 6.6144 3.1549 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 50 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 3 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02440620 > 80.2634 > 0.000131752 > 1 > ZINC02440620-756 $$$$ ZINC02445929 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.5438 8.1172 -4.2787 C 0 0 0 0 0 0 -4.0645 7.4435 -2.9880 C 0 0 0 0 0 0 -2.5979 7.7748 -2.6646 C 0 0 0 0 0 0 -2.1145 7.1081 -1.3828 C 0 0 0 0 0 0 -1.9942 7.8095 -0.2385 C 0 0 0 0 0 0 -1.5404 7.1960 1.0280 C 0 0 0 0 0 0 -1.4345 7.8304 2.0722 O 0 0 0 0 0 0 -1.2466 5.8619 0.9787 O 0 0 0 0 0 0 -1.3407 5.1061 -0.1692 C 0 0 0 0 0 0 -1.7694 5.6734 -1.3908 C 0 0 0 0 0 0 -1.8387 4.8593 -2.5438 C 0 0 0 0 0 0 -1.4893 3.4975 -2.4784 C 0 0 0 0 0 0 -1.0542 2.9320 -1.2667 C 0 0 0 0 0 0 -0.9912 3.7379 -0.1055 C 0 0 0 0 0 0 -0.5389 3.1286 1.2092 C 0 0 0 0 0 0 0.0850 1.1466 -0.2082 C 0 0 0 0 0 0 -0.7421 1.5907 -1.2403 O 0 0 0 0 0 0 -0.0972 0.9646 2.3694 C 0 0 0 0 0 0 1.3483 1.2810 2.7279 C 0 0 0 0 0 0 1.6512 2.2939 3.6660 C 0 0 0 0 0 0 2.9922 2.5736 3.9941 C 0 0 0 0 0 0 4.0340 1.8394 3.3951 C 0 0 0 0 0 0 3.7362 0.8210 2.4696 C 0 0 0 0 0 0 2.3973 0.5415 2.1411 C 0 0 0 0 0 0 2.1075 -0.4279 1.2436 F 0 0 0 0 0 0 -4.4677 9.2031 -4.2113 H 0 0 0 0 0 0 -3.9557 7.7937 -5.1381 H 0 0 0 0 0 0 -5.5871 7.8730 -4.4819 H 0 0 0 0 0 0 -4.2045 6.3663 -3.0780 H 0 0 0 0 0 0 -4.7011 7.7632 -2.1615 H 0 0 0 0 0 0 -2.5180 8.8570 -2.5466 H 0 0 0 0 0 0 -1.9327 7.5251 -3.4920 H 0 0 0 0 0 0 -2.2404 8.8611 -0.2096 H 0 0 0 0 0 0 -2.1597 5.2643 -3.4924 H 0 0 0 0 0 0 -1.5520 2.8875 -3.3695 H 0 0 0 0 0 0 0.4755 3.4817 1.3996 H 0 0 0 0 0 0 -1.1707 3.4806 2.0263 H 0 0 0 0 0 0 0.1163 0.0560 -0.2415 H 0 0 0 0 0 0 1.0981 1.5374 -0.3293 H 0 0 0 0 0 0 -0.7383 1.2360 3.2097 H 0 0 0 0 0 0 -0.2105 -0.1143 2.2481 H 0 0 0 0 0 0 0.8690 2.8613 4.1515 H 0 0 0 0 0 0 3.2276 3.3469 4.7138 H 0 0 0 0 0 0 5.0632 2.0516 3.6520 H 0 0 0 0 0 0 4.5355 0.2524 2.0148 H 0 0 0 0 0 0 -0.5855 1.6516 1.1441 N 0 3 1 0 0 0 -1.5661 1.4168 1.0803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 46 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02445929 > 46_R_16_18_15_47 > 10.7608 > 7.33482e-05 > 1 > 46_R_16_18_15_47 > 46_R_16_18_15_47 > ZINC02445929-757 $$$$ ZINC02449680 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.9207 -4.6004 4.3395 C 0 0 0 0 0 0 3.8641 -3.6449 3.8232 C 0 0 0 0 0 0 2.6298 -3.5261 4.4919 C 0 0 0 0 0 0 1.6394 -2.6461 4.0123 C 0 0 0 0 0 0 1.8580 -1.8585 2.8566 C 0 0 0 0 0 0 3.1111 -2.0056 2.1966 C 0 0 0 0 0 0 4.1053 -2.8776 2.6677 C 0 0 0 0 0 0 3.0607 -1.1514 1.1156 N 0 0 0 0 0 0 3.7827 -1.0815 0.4089 H 0 0 0 0 0 0 1.8486 -0.4828 1.0583 C 0 0 0 0 0 0 1.0990 -0.8567 2.1546 C 0 0 0 0 0 0 -0.2196 -0.3576 2.5073 C 0 0 0 0 0 0 -1.1593 -1.0663 2.8500 O 0 0 0 0 0 0 -0.2748 1.1655 2.7078 C 0 0 1 0 0 0 0.2154 1.6339 1.8558 H 0 0 0 0 0 0 -1.7187 1.7138 2.7718 C 0 0 0 0 0 0 -0.1168 1.1624 5.2369 C 0 0 0 0 0 0 0.8567 1.3498 6.4184 C 0 0 0 0 0 0 1.4887 2.6755 6.3446 N 0 0 0 0 0 0 2.1955 2.9001 5.0765 C 0 0 0 0 0 0 1.2280 2.7565 3.8909 C 0 0 0 0 0 0 1.1890 3.7146 7.1632 C 0 0 0 0 0 0 1.2492 4.8743 6.7604 O 0 0 0 0 0 0 0.7847 3.4499 8.5644 C 0 0 0 0 0 0 0.0300 4.2071 9.4189 C 0 0 0 0 0 0 -0.0144 3.5081 10.6575 C 0 0 0 0 0 0 0.7333 2.3797 10.4793 C 0 0 0 0 0 0 1.2324 2.3322 9.2129 O 0 0 0 0 0 0 1.5491 0.4421 -0.0818 C 0 0 0 0 0 0 5.5717 -4.0965 5.0543 H 0 0 0 0 0 0 4.4634 -5.4562 4.8375 H 0 0 0 0 0 0 5.5366 -4.9817 3.5243 H 0 0 0 0 0 0 2.4339 -4.1278 5.3702 H 0 0 0 0 0 0 0.6914 -2.5995 4.5279 H 0 0 0 0 0 0 5.0453 -2.9692 2.1428 H 0 0 0 0 0 0 -1.7361 2.7887 2.9532 H 0 0 0 0 0 0 -2.2326 1.5412 1.8246 H 0 0 0 0 0 0 -2.3216 1.2314 3.5427 H 0 0 0 0 0 0 -0.9630 1.8381 5.3745 H 0 0 0 0 0 0 -0.5214 0.1489 5.2635 H 0 0 0 0 0 0 1.6359 0.5854 6.4051 H 0 0 0 0 0 0 0.2983 1.1858 7.3397 H 0 0 0 0 0 0 3.0054 2.1728 4.9982 H 0 0 0 0 0 0 2.6879 3.8753 5.0414 H 0 0 0 0 0 0 1.7836 2.8674 2.9578 H 0 0 0 0 0 0 0.4897 3.5609 3.9163 H 0 0 0 0 0 0 -0.4260 5.1573 9.1778 H 0 0 0 0 0 0 -0.5161 3.8019 11.5693 H 0 0 0 0 0 0 1.0065 1.5535 11.1218 H 0 0 0 0 0 0 1.8882 1.4568 0.1286 H 0 0 0 0 0 0 2.0503 0.1125 -0.9935 H 0 0 0 0 0 0 0.4817 0.4731 -0.3046 H 0 0 0 0 0 0 0.5431 1.4397 3.9264 N 0 3 0 0 0 0 1.2883 0.7554 3.8578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 53 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02449680 > 14_R_53_12_16_15 > 68.7673 > 0.000107774 > 1 > 14_R_53_12_16_15 > 14_R_53_12_16_15 > ZINC02449680-758 $$$$ ZINC02449681 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.7716 12.9312 4.6364 C 0 0 0 0 0 0 -1.0002 11.4457 4.4469 C 0 0 0 0 0 0 -0.9720 10.8842 3.1554 C 0 0 0 0 0 0 -1.1881 9.5035 2.9723 C 0 0 0 0 0 0 -1.4391 8.6458 4.0711 C 0 0 0 0 0 0 -1.4714 9.2450 5.3621 C 0 0 0 0 0 0 -1.2544 10.6189 5.5574 C 0 0 0 0 0 0 -1.7480 8.2188 6.2383 N 0 0 0 0 0 0 -1.8647 8.3381 7.2359 H 0 0 0 0 0 0 -1.9002 7.0136 5.5720 C 0 0 0 0 0 0 -1.6691 7.2302 4.2260 C 0 0 0 0 0 0 -1.7226 6.2433 3.1557 C 0 0 0 0 0 0 -2.1894 6.4769 2.0390 O 0 0 0 0 0 0 -1.1117 4.8495 3.4168 C 0 0 2 0 0 0 -1.7126 4.3623 4.1832 H 0 0 0 0 0 0 0.3520 4.9271 3.9138 C 0 0 0 0 0 0 -0.1495 4.1230 1.1801 C 0 0 0 0 0 0 -0.5396 3.4600 -0.1488 C 0 0 0 0 0 0 -1.0153 2.0918 0.0912 N 0 0 0 0 0 0 -2.1875 2.0466 0.9770 C 0 0 0 0 0 0 -1.8705 2.7342 2.3226 C 0 0 0 0 0 0 -0.2284 1.0249 -0.1948 C 0 0 0 0 0 0 0.9762 1.1632 -0.3952 O 0 0 0 0 0 0 -0.8284 -0.3287 -0.2664 C 0 0 0 0 0 0 -0.2482 -1.5565 -0.0948 C 0 0 0 0 0 0 -1.2650 -2.5265 -0.3179 C 0 0 0 0 0 0 -2.3933 -1.8237 -0.6289 C 0 0 0 0 0 0 -2.1435 -0.4849 -0.6076 O 0 0 0 0 0 0 -2.2785 5.7846 6.3409 C 0 0 0 0 0 0 -1.7181 13.4692 4.5762 H 0 0 0 0 0 0 -0.3205 13.1381 5.6074 H 0 0 0 0 0 0 -0.1051 13.3248 3.8682 H 0 0 0 0 0 0 -0.7875 11.5161 2.2966 H 0 0 0 0 0 0 -1.1678 9.1016 1.9708 H 0 0 0 0 0 0 -1.2883 11.0406 6.5510 H 0 0 0 0 0 0 0.9889 5.5148 3.2508 H 0 0 0 0 0 0 0.4116 5.4014 4.8943 H 0 0 0 0 0 0 0.7934 3.9358 4.0205 H 0 0 0 0 0 0 0.7163 3.6022 1.5940 H 0 0 0 0 0 0 0.1564 5.1539 0.9915 H 0 0 0 0 0 0 0.3027 3.4905 -0.8448 H 0 0 0 0 0 0 -1.3327 4.0269 -0.6395 H 0 0 0 0 0 0 -3.0212 2.5422 0.4764 H 0 0 0 0 0 0 -2.5315 1.0349 1.1904 H 0 0 0 0 0 0 -1.1677 2.1199 2.8894 H 0 0 0 0 0 0 -2.7837 2.7956 2.9176 H 0 0 0 0 0 0 0.7903 -1.7296 0.1512 H 0 0 0 0 0 0 -1.1776 -3.6035 -0.2740 H 0 0 0 0 0 0 -3.4039 -2.1076 -0.8900 H 0 0 0 0 0 0 -1.4268 5.1172 6.4724 H 0 0 0 0 0 0 -2.6415 6.0412 7.3375 H 0 0 0 0 0 0 -3.0815 5.2380 5.8459 H 0 0 0 0 0 0 -1.2883 4.0900 2.1406 N 0 3 0 0 0 0 -2.0023 4.6590 1.6873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 53 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02449681 > 14_S_53_12_16_15 > 65.3497 > 0.00010572 > 1 > 14_S_53_12_16_15 > 14_S_53_12_16_15 > ZINC02449681-759 $$$$ ZINC02449710 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.3943 0.6754 -0.0380 C 0 0 0 0 0 0 -0.3879 1.2787 1.1084 C 0 0 0 0 0 0 -1.7821 1.5284 0.9676 C 0 0 0 0 0 0 -2.4835 2.0775 2.0121 C 0 0 0 0 0 0 -1.8153 2.3678 3.1574 N 0 0 0 0 0 0 -0.4352 2.1091 3.2725 C 0 0 0 0 0 0 0.2440 1.5700 2.2432 N 0 0 0 0 0 0 -0.1057 2.5240 4.5418 C 0 0 0 0 0 0 -1.3196 3.0048 5.1024 C 0 0 0 0 0 0 -2.3554 2.9223 4.2957 N 0 0 0 0 0 0 1.2113 2.4896 5.1927 C 0 0 0 0 0 0 2.1861 1.5335 4.8266 C 0 0 0 0 0 0 3.4410 1.5078 5.4649 C 0 0 0 0 0 0 3.7366 2.4378 6.4784 C 0 0 0 0 0 0 2.7738 3.3934 6.8517 C 0 0 0 0 0 0 1.5188 3.4181 6.2132 C 0 0 0 0 0 0 -3.8034 2.3540 1.9790 N 0 0 0 0 0 0 -4.7438 2.1928 0.8868 C 0 0 0 0 0 0 -6.1644 2.6208 1.3005 C 0 0 0 0 0 0 -7.0331 3.3088 -0.9275 C 0 0 0 0 0 0 -8.1122 3.0322 -1.9919 C 0 0 0 0 0 0 -9.3927 3.1259 -1.3849 O 0 0 0 0 0 0 -9.5912 2.1659 -0.3573 C 0 0 0 0 0 0 -8.5624 2.4184 0.7607 C 0 0 0 0 0 0 0.0092 -0.3140 -0.2845 H 0 0 0 0 0 0 1.4492 0.5720 0.2213 H 0 0 0 0 0 0 0.3258 1.3081 -0.9228 H 0 0 0 0 0 0 -2.2726 1.2821 0.0343 H 0 0 0 0 0 0 -1.4551 3.4092 6.0965 H 0 0 0 0 0 0 1.9842 0.8044 4.0558 H 0 0 0 0 0 0 4.1773 0.7723 5.1759 H 0 0 0 0 0 0 4.6999 2.4185 6.9676 H 0 0 0 0 0 0 2.9993 4.1102 7.6278 H 0 0 0 0 0 0 0.8020 4.1676 6.5132 H 0 0 0 0 0 0 -4.0896 2.7743 2.8627 H 0 0 0 0 0 0 -4.3843 2.7860 0.0449 H 0 0 0 0 0 0 -4.7342 1.1469 0.5755 H 0 0 0 0 0 0 -6.4476 2.0468 2.1854 H 0 0 0 0 0 0 -6.1766 3.6713 1.5993 H 0 0 0 0 0 0 -7.1177 4.3433 -0.5879 H 0 0 0 0 0 0 -6.0488 3.2096 -1.3863 H 0 0 0 0 0 0 -7.9786 2.0494 -2.4474 H 0 0 0 0 0 0 -8.0466 3.7664 -2.7961 H 0 0 0 0 0 0 -9.5036 1.1546 -0.7583 H 0 0 0 0 0 0 -10.6052 2.2670 0.0320 H 0 0 0 0 0 0 -8.6866 1.6682 1.5439 H 0 0 0 0 0 0 -8.7589 3.3889 1.2217 H 0 0 0 0 0 0 -7.1721 2.3863 0.2329 N 0 3 0 0 0 0 -7.0133 1.4458 -0.1037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02449710 > 46.7818 > 0.000121037 > 1 > ZINC02449710-760 $$$$ ZINC02449868 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -0.3869 4.3361 -3.1424 C 0 0 0 0 0 0 -0.2728 4.0286 -1.6367 C 0 0 1 0 0 0 -0.4993 4.9529 -1.1043 H 0 0 0 0 0 0 -1.2487 2.9255 -1.1711 C 0 0 0 0 0 0 -3.5463 2.0741 -1.4444 C 0 0 0 0 0 0 -5.0082 2.4733 -1.5386 C 0 0 0 0 0 0 -5.3898 3.8119 -1.2774 C 0 0 0 0 0 0 -6.7419 4.1884 -1.3918 C 0 0 0 0 0 0 -7.7190 3.2366 -1.7402 C 0 0 0 0 0 0 -7.3398 1.9022 -1.9845 C 0 0 0 0 0 0 -5.9840 1.5124 -1.8879 C 0 0 0 0 0 0 -5.5879 0.2076 -2.1299 O 0 0 0 0 0 0 -6.4607 -0.8031 -2.4784 C 0 0 0 0 0 0 -6.0675 -1.9464 -2.6892 O 0 0 0 0 0 0 -7.8808 -0.3941 -2.5763 C 0 0 0 0 0 0 -8.2827 0.8501 -2.3493 C 0 0 0 0 0 0 -9.7712 1.0146 -2.5112 C 0 0 0 0 0 0 -10.2524 -0.4095 -2.8973 C 0 0 0 0 0 0 -9.0027 -1.3277 -2.9376 C 0 0 0 0 0 0 -4.4638 4.7777 -0.9534 O 0 0 0 0 0 0 -3.2589 4.3432 -0.4043 C 0 0 0 0 0 0 1.1521 3.6506 -1.2616 C 0 0 0 0 0 0 1.8083 2.5719 -1.8986 C 0 0 0 0 0 0 3.1222 2.2232 -1.5317 C 0 0 0 0 0 0 3.7902 2.9480 -0.5275 C 0 0 0 0 0 0 3.1447 4.0244 0.1086 C 0 0 0 0 0 0 1.8308 4.3753 -0.2565 C 0 0 0 0 0 0 0.3429 5.0953 -3.4306 H 0 0 0 0 0 0 -0.1928 3.4584 -3.7602 H 0 0 0 0 0 0 -1.3669 4.7274 -3.4150 H 0 0 0 0 0 0 -1.0020 1.9994 -1.6939 H 0 0 0 0 0 0 -1.1083 2.7206 -0.1078 H 0 0 0 0 0 0 -3.2800 1.4395 -2.2916 H 0 0 0 0 0 0 -3.4105 1.4839 -0.5363 H 0 0 0 0 0 0 -7.0372 5.2125 -1.2074 H 0 0 0 0 0 0 -8.7551 3.5355 -1.8189 H 0 0 0 0 0 0 -9.9956 1.7408 -3.2936 H 0 0 0 0 0 0 -10.2247 1.3529 -1.5785 H 0 0 0 0 0 0 -10.7516 -0.3978 -3.8675 H 0 0 0 0 0 0 -10.9782 -0.7808 -2.1722 H 0 0 0 0 0 0 -8.8398 -1.7548 -3.9282 H 0 0 0 0 0 0 -9.0692 -2.1419 -2.2146 H 0 0 0 0 0 0 -3.4202 3.9139 0.5876 H 0 0 0 0 0 0 -2.6024 5.2091 -0.3121 H 0 0 0 0 0 0 1.3234 2.0024 -2.6777 H 0 0 0 0 0 0 3.6247 1.4016 -2.0233 H 0 0 0 0 0 0 4.8008 2.6824 -0.2493 H 0 0 0 0 0 0 3.6635 4.5836 0.8749 H 0 0 0 0 0 0 1.3610 5.2102 0.2436 H 0 0 0 0 0 0 -2.6705 3.2657 -1.4209 N 0 3 1 0 0 0 -2.7125 3.6593 -2.3509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 50 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02449868 > 2_R_4_22_1_3 > 50_S_21_5_4_51 > 45.9731 > 7.12542e-05 > 1 > 2_R_4_22_1_3 > 50_S_21_5_4_51 > 2_R_4_22_1_3 > 50_S_21_5_4_51 > ZINC02449868-761 $$$$ ZINC02449869 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -1.7163 -1.8657 0.0538 C 0 0 0 0 0 0 -1.6164 -0.3356 -0.0987 C 0 0 2 0 0 0 -2.0951 -0.0745 -1.0433 H 0 0 0 0 0 0 -0.1582 0.1770 -0.1117 C 0 0 0 0 0 0 0.2865 0.0224 -2.5529 C 0 0 0 0 0 0 1.2960 -0.4459 -3.5863 C 0 0 0 0 0 0 2.5551 -0.9404 -3.1679 C 0 0 0 0 0 0 3.4780 -1.4035 -4.1254 C 0 0 0 0 0 0 3.1656 -1.3541 -5.4973 C 0 0 0 0 0 0 1.9190 -0.8468 -5.9129 C 0 0 0 0 0 0 0.9763 -0.3924 -4.9619 C 0 0 0 0 0 0 -0.2579 0.1037 -5.3474 O 0 0 0 0 0 0 -0.6669 0.1962 -6.6621 C 0 0 0 0 0 0 -1.7721 0.6384 -6.9607 O 0 0 0 0 0 0 0.3225 -0.2773 -7.6573 C 0 0 0 0 0 0 1.5104 -0.7567 -7.3107 C 0 0 0 0 0 0 2.3351 -1.1718 -8.5010 C 0 0 0 0 0 0 1.4130 -0.8540 -9.7081 C 0 0 0 0 0 0 0.0929 -0.2668 -9.1433 C 0 0 0 0 0 0 2.8918 -1.0219 -1.8361 O 0 0 0 0 0 0 2.2264 -0.1643 -0.9627 C 0 0 0 0 0 0 -2.4046 0.3766 0.9901 C 0 0 0 0 0 0 -2.1369 0.1326 2.3571 C 0 0 0 0 0 0 -2.8639 0.8092 3.3552 C 0 0 0 0 0 0 -3.8626 1.7333 2.9966 C 0 0 0 0 0 0 -4.1364 1.9791 1.6385 C 0 0 0 0 0 0 -3.4110 1.3038 0.6383 C 0 0 0 0 0 0 -1.2472 -2.2214 0.9721 H 0 0 0 0 0 0 -2.7627 -2.1756 0.0908 H 0 0 0 0 0 0 -1.2628 -2.3993 -0.7812 H 0 0 0 0 0 0 -0.1434 1.2655 -0.1972 H 0 0 0 0 0 0 0.3029 -0.0560 0.8495 H 0 0 0 0 0 0 -0.6969 -0.3728 -2.8100 H 0 0 0 0 0 0 0.2277 1.1110 -2.6030 H 0 0 0 0 0 0 4.4357 -1.7955 -3.8105 H 0 0 0 0 0 0 3.8843 -1.7061 -6.2243 H 0 0 0 0 0 0 3.2639 -0.6013 -8.5434 H 0 0 0 0 0 0 2.5783 -2.2340 -8.4494 H 0 0 0 0 0 0 1.2142 -1.7558 -10.2893 H 0 0 0 0 0 0 1.8921 -0.1422 -10.3821 H 0 0 0 0 0 0 -0.7715 -0.8807 -9.4002 H 0 0 0 0 0 0 -0.0862 0.7504 -9.4944 H 0 0 0 0 0 0 2.5002 0.8756 -1.1572 H 0 0 0 0 0 0 2.5180 -0.4251 0.0565 H 0 0 0 0 0 0 -1.3814 -0.5765 2.6621 H 0 0 0 0 0 0 -2.6621 0.6175 4.4000 H 0 0 0 0 0 0 -4.4237 2.2492 3.7635 H 0 0 0 0 0 0 -4.9093 2.6846 1.3663 H 0 0 0 0 0 0 -3.6465 1.5071 -0.3968 H 0 0 0 0 0 0 0.6707 -0.4152 -1.1909 N 0 3 1 0 0 0 0.5195 -1.4139 -1.1535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 50 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02449869 > 2_S_4_22_1_3 > 50_S_21_5_4_51 > 45.9735 > 9.10734e-05 > 1 > 2_S_4_22_1_3 > 50_S_21_5_4_51 > 2_S_4_22_1_3 > 50_S_21_5_4_51 > ZINC02449869-762 $$$$ ZINC02449952 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.0676 2.9491 1.1122 C 0 0 0 0 0 0 1.1425 1.5728 0.4814 C 0 0 0 0 0 0 2.3876 0.9961 0.1819 C 0 0 0 0 0 0 2.4760 -0.2766 -0.4235 C 0 0 0 0 0 0 1.2825 -1.0250 -0.6720 C 0 0 0 0 0 0 1.1940 -2.4198 -1.1885 C 0 0 0 0 0 0 0.0089 -2.8903 -1.6268 C 0 0 0 0 0 0 -1.2390 -2.1104 -1.5503 C 0 0 0 0 0 0 -2.2915 -2.5261 -2.0200 O 0 0 0 0 0 0 -1.1594 -0.9487 -0.8537 O 0 0 0 0 0 0 0.0321 -0.3854 -0.4561 C 0 0 0 0 0 0 -0.0330 0.8894 0.1341 C 0 0 0 0 0 0 2.3385 -3.4114 -1.0015 C 0 0 0 0 0 0 1.6447 -4.0956 1.2976 C 0 0 0 0 0 0 2.0520 -4.0600 2.7797 C 0 0 0 0 0 0 3.3842 -4.7975 3.0243 C 0 0 0 0 0 0 4.4606 -4.2269 2.0842 C 0 0 0 0 0 0 4.0029 -4.2656 0.6156 C 0 0 0 0 0 0 3.8348 -4.7474 4.4998 C 0 0 0 0 0 0 2.8029 -5.3253 5.4504 C 0 0 0 0 0 0 2.0196 -4.4718 6.2568 C 0 0 0 0 0 0 1.0547 -5.0121 7.1288 C 0 0 0 0 0 0 0.8705 -6.4061 7.2001 C 0 0 0 0 0 0 1.6536 -7.2609 6.4011 C 0 0 0 0 0 0 2.6188 -6.7222 5.5284 C 0 0 0 0 0 0 3.8681 -0.7074 -0.8609 C 0 0 0 0 0 0 1.9162 3.1249 1.7742 H 0 0 0 0 0 0 1.0713 3.7193 0.3401 H 0 0 0 0 0 0 0.1561 3.0619 1.7006 H 0 0 0 0 0 0 3.2837 1.5669 0.3875 H 0 0 0 0 0 0 -0.1000 -3.9091 -1.9701 H 0 0 0 0 0 0 -0.9968 1.3511 0.3009 H 0 0 0 0 0 0 2.0558 -4.3954 -1.3814 H 0 0 0 0 0 0 3.1881 -3.1142 -1.6120 H 0 0 0 0 0 0 0.7179 -3.5316 1.1832 H 0 0 0 0 0 0 1.4233 -5.1215 0.9962 H 0 0 0 0 0 0 1.2560 -4.5140 3.3736 H 0 0 0 0 0 0 2.1283 -3.0269 3.1237 H 0 0 0 0 0 0 3.2364 -5.8486 2.7676 H 0 0 0 0 0 0 5.3851 -4.7975 2.1931 H 0 0 0 0 0 0 4.7039 -3.2026 2.3730 H 0 0 0 0 0 0 3.8867 -5.3011 0.2887 H 0 0 0 0 0 0 4.7809 -3.8283 -0.0124 H 0 0 0 0 0 0 4.7638 -5.3056 4.6294 H 0 0 0 0 0 0 4.0596 -3.7216 4.7964 H 0 0 0 0 0 0 2.1534 -3.4004 6.2174 H 0 0 0 0 0 0 0.4582 -4.3587 7.7498 H 0 0 0 0 0 0 0.1338 -6.8205 7.8740 H 0 0 0 0 0 0 1.5167 -8.3312 6.4644 H 0 0 0 0 0 0 3.2184 -7.3894 4.9261 H 0 0 0 0 0 0 3.8599 -1.0738 -1.8873 H 0 0 0 0 0 0 4.5486 0.1462 -0.8648 H 0 0 0 0 0 0 4.3060 -1.4448 -0.1932 H 0 0 0 0 0 0 2.7204 -3.5341 0.4326 N 0 3 0 0 0 0 2.8722 -2.5870 0.7558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02449952 > 53.7825 > 0.00010294 > 1 > ZINC02449952-763 $$$$ ZINC02451417 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.9881 8.4737 -9.8367 C 0 0 0 0 0 0 3.0678 8.0413 -8.3683 C 0 0 0 0 0 0 3.1414 6.5131 -8.2113 C 0 0 0 0 0 0 3.2205 6.0759 -6.7540 C 0 0 0 0 0 0 4.3880 5.6783 -6.2113 C 0 0 0 0 0 0 4.5079 5.2586 -4.7985 C 0 0 0 0 0 0 5.5702 4.9014 -4.3005 O 0 0 0 0 0 0 3.3581 5.2963 -4.0603 O 0 0 0 0 0 0 2.1391 5.6816 -4.5734 C 0 0 0 0 0 0 2.0022 6.0840 -5.9216 C 0 0 0 0 0 0 0.7285 6.4603 -6.4044 C 0 0 0 0 0 0 -0.3925 6.4396 -5.5535 C 0 0 0 0 0 0 -0.2616 6.0317 -4.2142 C 0 0 0 0 0 0 1.0121 5.6624 -3.7203 C 0 0 0 0 0 0 1.1619 5.2376 -2.2702 C 0 0 0 0 0 0 -1.3495 5.2499 -2.2636 C 0 0 0 0 0 0 -1.3791 6.0456 -3.4088 O 0 0 0 0 0 0 0.0052 5.2156 -0.0625 C 0 0 0 0 0 0 -0.0307 3.7052 0.1091 C 0 0 0 0 0 0 1.1675 2.9717 0.2477 C 0 0 0 0 0 0 1.1218 1.5729 0.3927 C 0 0 0 0 0 0 -0.1147 0.8999 0.4071 C 0 0 0 0 0 0 -1.3240 1.6262 0.2863 C 0 0 0 0 0 0 -1.2673 3.0256 0.1450 C 0 0 0 0 0 0 -2.5778 1.0599 0.2918 O 0 0 0 0 0 0 -2.6796 -0.3428 0.4995 C 0 0 0 0 0 0 3.8599 8.1353 -10.3978 H 0 0 0 0 0 0 2.0999 8.0686 -10.3228 H 0 0 0 0 0 0 2.9442 9.5601 -9.9215 H 0 0 0 0 0 0 2.2061 8.4416 -7.8342 H 0 0 0 0 0 0 3.9466 8.4974 -7.9097 H 0 0 0 0 0 0 4.0380 6.1669 -8.7287 H 0 0 0 0 0 0 2.3099 6.0127 -8.7092 H 0 0 0 0 0 0 5.2925 5.6635 -6.8022 H 0 0 0 0 0 0 0.5914 6.7695 -7.4303 H 0 0 0 0 0 0 -1.3594 6.7345 -5.9383 H 0 0 0 0 0 0 2.0624 5.6766 -1.8378 H 0 0 0 0 0 0 1.2835 4.1537 -2.2584 H 0 0 0 0 0 0 -1.3574 4.1898 -2.5300 H 0 0 0 0 0 0 -2.2334 5.4748 -1.6644 H 0 0 0 0 0 0 -0.8444 5.6550 0.4633 H 0 0 0 0 0 0 0.8970 5.6145 0.4243 H 0 0 0 0 0 0 2.1310 3.4630 0.2512 H 0 0 0 0 0 0 2.0378 1.0074 0.4996 H 0 0 0 0 0 0 -0.1091 -0.1745 0.5203 H 0 0 0 0 0 0 -2.2011 3.5647 0.0696 H 0 0 0 0 0 0 -2.1923 -0.9015 -0.3007 H 0 0 0 0 0 0 -2.2510 -0.6373 1.4585 H 0 0 0 0 0 0 -3.7310 -0.6307 0.5076 H 0 0 0 0 0 0 -0.0210 5.6491 -1.4837 N 0 3 1 0 0 0 0.0112 6.6585 -1.4593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02451417 > 50_S_16_15_18_51 > 16.7714 > 8.72033e-05 > 1 > 50_S_16_15_18_51 > 50_S_16_15_18_51 > ZINC02451417-764 $$$$ ZINC02451819 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.6894 4.0025 0.3418 C 0 0 0 0 0 0 -1.4185 3.1874 0.2148 C 0 0 0 0 0 0 -1.4838 1.7885 0.0746 C 0 0 0 0 0 0 -0.3024 1.0327 -0.0457 C 0 0 0 0 0 0 0.9650 1.6684 -0.0287 C 0 0 0 0 0 0 1.0216 3.0737 0.1095 C 0 0 0 0 0 0 -0.1645 3.8270 0.2300 C 0 0 0 0 0 0 2.3623 3.7828 0.1282 C 0 0 0 0 0 0 2.1640 0.9960 -0.1398 O 0 0 0 0 0 0 2.1361 -0.4133 -0.2896 C 0 0 0 0 0 0 3.6004 -0.8607 -0.3874 C 0 0 2 0 0 0 4.1226 -0.2230 -1.1035 H 0 0 0 0 0 0 3.7603 -2.3419 -0.7706 C 0 0 0 0 0 0 6.1522 -2.4248 -1.4628 C 0 0 0 0 0 0 7.5663 -2.7667 -0.9672 C 0 0 0 0 0 0 7.6597 -4.1602 -0.5297 N 0 0 0 0 0 0 6.6433 -4.5716 0.4395 C 0 0 0 0 0 0 5.2246 -4.2150 -0.0392 C 0 0 0 0 0 0 8.7099 -4.9537 -0.8590 C 0 0 0 0 0 0 9.2863 -5.8236 0.0963 C 0 0 0 0 0 0 10.3753 -6.6481 -0.2469 C 0 0 0 0 0 0 10.9015 -6.6159 -1.5511 C 0 0 0 0 0 0 10.3363 -5.7566 -2.5107 C 0 0 0 0 0 0 9.2485 -4.9307 -2.1668 C 0 0 0 0 0 0 4.1978 -0.7181 0.8890 O 0 0 0 0 0 0 -3.0137 4.3506 -0.6392 H 0 0 0 0 0 0 -3.4938 3.4103 0.7790 H 0 0 0 0 0 0 -2.5310 4.8731 0.9792 H 0 0 0 0 0 0 -2.4425 1.2899 0.0588 H 0 0 0 0 0 0 -0.4056 -0.0355 -0.1497 H 0 0 0 0 0 0 -0.1150 4.9018 0.3342 H 0 0 0 0 0 0 2.9140 3.5721 -0.7879 H 0 0 0 0 0 0 2.2427 4.8636 0.2091 H 0 0 0 0 0 0 2.9565 3.4438 0.9767 H 0 0 0 0 0 0 1.6315 -0.8967 0.5494 H 0 0 0 0 0 0 1.6053 -0.6727 -1.2075 H 0 0 0 0 0 0 3.0432 -2.9238 -0.1883 H 0 0 0 0 0 0 3.5193 -2.5157 -1.8209 H 0 0 0 0 0 0 5.9499 -2.9594 -2.3928 H 0 0 0 0 0 0 6.1023 -1.3597 -1.6919 H 0 0 0 0 0 0 7.8292 -2.1276 -0.1221 H 0 0 0 0 0 0 8.2976 -2.5340 -1.7423 H 0 0 0 0 0 0 6.8561 -4.0930 1.3973 H 0 0 0 0 0 0 6.6908 -5.6482 0.6147 H 0 0 0 0 0 0 4.5140 -4.4288 0.7610 H 0 0 0 0 0 0 4.9522 -4.8503 -0.8841 H 0 0 0 0 0 0 8.9185 -5.8600 1.1107 H 0 0 0 0 0 0 10.8117 -7.3037 0.4931 H 0 0 0 0 0 0 11.7379 -7.2487 -1.8143 H 0 0 0 0 0 0 10.7378 -5.7338 -3.5138 H 0 0 0 0 0 0 8.8284 -4.2969 -2.9322 H 0 0 0 0 0 0 3.9157 0.1265 1.2358 H 0 0 0 0 0 0 5.1356 -2.7903 -0.4445 N 0 3 0 0 0 0 5.3424 -2.2365 0.3835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02451819 > 11_S_25_10_13_12 > 37.092 > 0.000100833 > 1 > 11_S_25_10_13_12 > 11_S_25_10_13_12 > ZINC02451819-765 $$$$ ZINC02451828 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.2692 -2.6296 -4.6705 C 0 0 0 0 0 0 1.7369 -1.8677 -3.4739 C 0 0 0 0 0 0 1.7196 -0.4603 -3.4792 C 0 0 0 0 0 0 1.2270 0.2463 -2.3659 C 0 0 0 0 0 0 0.7446 -0.4478 -1.2274 C 0 0 0 0 0 0 0.7682 -1.8608 -1.2290 C 0 0 0 0 0 0 1.2623 -2.5647 -2.3467 C 0 0 0 0 0 0 0.2617 -2.6315 -0.0248 C 0 0 0 0 0 0 0.2464 0.1742 -0.1017 O 0 0 0 0 0 0 0.2205 1.5910 -0.0692 C 0 0 0 0 0 0 -0.3761 1.9750 1.2911 C 0 0 1 0 0 0 0.1185 1.3978 2.0749 H 0 0 0 0 0 0 -0.2846 3.4805 1.5936 C 0 0 0 0 0 0 -1.8015 5.1849 2.5856 C 0 0 0 0 0 0 -2.8935 5.3988 3.6472 C 0 0 0 0 0 0 -2.4170 5.0656 4.9914 N 0 0 0 0 0 0 -1.7971 3.7451 5.1150 C 0 0 0 0 0 0 -0.7102 3.5244 4.0481 C 0 0 0 0 0 0 -2.7105 5.8316 6.0715 C 0 0 0 0 0 0 -3.0821 5.2366 7.3005 C 0 0 0 0 0 0 -3.3851 6.0343 8.4210 C 0 0 0 0 0 0 -3.3183 7.4353 8.3281 C 0 0 0 0 0 0 -2.9491 8.0389 7.1135 C 0 0 0 0 0 0 -2.6475 7.2426 5.9914 C 0 0 0 0 0 0 -3.6072 8.2006 9.4044 F 0 0 0 0 0 0 -1.7572 1.6600 1.2786 O 0 0 0 0 0 0 3.3283 -2.8507 -4.5360 H 0 0 0 0 0 0 1.7362 -3.5721 -4.7999 H 0 0 0 0 0 0 2.1532 -2.0514 -5.5877 H 0 0 0 0 0 0 2.0851 0.0826 -4.3393 H 0 0 0 0 0 0 1.2341 1.3231 -2.4194 H 0 0 0 0 0 0 1.2791 -3.6455 -2.3417 H 0 0 0 0 0 0 -0.7942 -2.4194 0.1421 H 0 0 0 0 0 0 0.3731 -3.7075 -0.1621 H 0 0 0 0 0 0 0.8183 -2.3461 0.8679 H 0 0 0 0 0 0 1.2382 1.9772 -0.1519 H 0 0 0 0 0 0 -0.3721 2.0011 -0.8894 H 0 0 0 0 0 0 0.7367 3.7832 1.8320 H 0 0 0 0 0 0 -0.5664 4.0270 0.6915 H 0 0 0 0 0 0 -1.0116 5.9276 2.7115 H 0 0 0 0 0 0 -2.2321 5.3419 1.5951 H 0 0 0 0 0 0 -3.7540 4.7641 3.4270 H 0 0 0 0 0 0 -3.2685 6.4214 3.5897 H 0 0 0 0 0 0 -2.5734 2.9819 5.0336 H 0 0 0 0 0 0 -1.3454 3.6228 6.1016 H 0 0 0 0 0 0 -0.3532 2.4957 4.1094 H 0 0 0 0 0 0 0.1451 4.1684 4.2612 H 0 0 0 0 0 0 -3.1604 4.1648 7.4018 H 0 0 0 0 0 0 -3.6742 5.5762 9.3556 H 0 0 0 0 0 0 -2.8959 9.1159 7.0499 H 0 0 0 0 0 0 -2.3505 7.7386 5.0804 H 0 0 0 0 0 0 -1.8422 0.7973 0.8763 H 0 0 0 0 0 0 -1.2255 3.8215 2.6879 N 0 3 0 0 0 0 -1.9856 3.1672 2.5157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02451828 > 11_R_26_10_13_12 > 32.1363 > 8.44046e-05 > 1 > 11_R_26_10_13_12 > 11_R_26_10_13_12 > ZINC02451828-766 $$$$ ZINC02451830 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.6830 4.0099 0.3689 C 0 0 0 0 0 0 -1.4146 3.1924 0.2333 C 0 0 0 0 0 0 -1.4836 1.7937 0.0922 C 0 0 0 0 0 0 -0.3045 1.0356 -0.0360 C 0 0 0 0 0 0 0.9642 1.6688 -0.0261 C 0 0 0 0 0 0 1.0245 3.0738 0.1130 C 0 0 0 0 0 0 -0.1593 3.8294 0.2415 C 0 0 0 0 0 0 2.3667 3.7803 0.1242 C 0 0 0 0 0 0 2.1612 0.9940 -0.1453 O 0 0 0 0 0 0 2.1294 -0.4150 -0.2960 C 0 0 0 0 0 0 3.5923 -0.8649 -0.4031 C 0 0 2 0 0 0 4.1112 -0.2280 -1.1222 H 0 0 0 0 0 0 3.7477 -2.3463 -0.7874 C 0 0 0 0 0 0 6.1371 -2.4356 -1.4881 C 0 0 0 0 0 0 7.5530 -2.7776 -0.9963 C 0 0 0 0 0 0 7.6497 -4.1696 -0.5521 N 0 0 0 0 0 0 6.6313 -4.5788 0.4171 C 0 0 0 0 0 0 5.2118 -4.2214 -0.0593 C 0 0 0 0 0 0 8.7151 -4.9519 -0.8562 C 0 0 0 0 0 0 9.2882 -5.8037 0.1177 C 0 0 0 0 0 0 10.3938 -6.6161 -0.2010 C 0 0 0 0 0 0 10.9384 -6.5891 -1.4966 C 0 0 0 0 0 0 10.3776 -5.7486 -2.4737 C 0 0 0 0 0 0 9.2730 -4.9342 -2.1561 C 0 0 0 0 0 0 11.9984 -7.3704 -1.8027 F 0 0 0 0 0 0 4.1980 -0.7236 0.8697 O 0 0 0 0 0 0 -3.0126 4.3596 -0.6098 H 0 0 0 0 0 0 -3.4861 3.4189 0.8103 H 0 0 0 0 0 0 -2.5190 4.8796 1.0061 H 0 0 0 0 0 0 -2.4435 1.2971 0.0817 H 0 0 0 0 0 0 -0.4107 -0.0323 -0.1404 H 0 0 0 0 0 0 -0.1070 4.9039 0.3463 H 0 0 0 0 0 0 2.9125 3.5692 -0.7955 H 0 0 0 0 0 0 2.2497 4.8612 0.2066 H 0 0 0 0 0 0 2.9654 3.4395 0.9688 H 0 0 0 0 0 0 1.6291 -0.8982 0.5457 H 0 0 0 0 0 0 1.5926 -0.6727 -1.2109 H 0 0 0 0 0 0 3.0314 -2.9270 -0.2028 H 0 0 0 0 0 0 3.5025 -2.5193 -1.8369 H 0 0 0 0 0 0 5.9308 -2.9719 -2.4162 H 0 0 0 0 0 0 6.0872 -1.3710 -1.7196 H 0 0 0 0 0 0 7.8193 -2.1343 -0.1553 H 0 0 0 0 0 0 8.2801 -2.5475 -1.7760 H 0 0 0 0 0 0 6.8446 -4.1001 1.3748 H 0 0 0 0 0 0 6.6778 -5.6554 0.5929 H 0 0 0 0 0 0 4.5025 -4.4334 0.7427 H 0 0 0 0 0 0 4.9365 -4.8573 -0.9029 H 0 0 0 0 0 0 8.9060 -5.8363 1.1267 H 0 0 0 0 0 0 10.8319 -7.2604 0.5471 H 0 0 0 0 0 0 10.7984 -5.7357 -3.4685 H 0 0 0 0 0 0 8.8566 -4.3149 -2.9353 H 0 0 0 0 0 0 3.9180 0.1208 1.2189 H 0 0 0 0 0 0 5.1233 -2.7972 -0.4659 N 0 3 0 0 0 0 5.3328 -2.2418 0.3606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02451830 > 11_S_26_10_13_12 > 32.1344 > 0.000106369 > 1 > 11_S_26_10_13_12 > 11_S_26_10_13_12 > ZINC02451830-767 $$$$ ZINC02453135 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.5084 1.4563 2.4028 C 0 0 0 0 0 0 0.0064 1.7168 2.3242 C 0 0 0 0 0 0 -0.7202 1.5069 1.1989 C 0 0 0 0 0 0 -2.1962 1.7561 1.1771 C 0 0 0 0 0 0 -2.9067 1.5643 0.1938 O 0 0 0 0 0 0 -2.7549 2.2182 2.3336 O 0 0 0 0 0 0 -2.0431 2.4507 3.4853 C 0 0 0 0 0 0 -0.6532 2.2165 3.5455 C 0 0 0 0 0 0 0.0360 2.4657 4.7547 C 0 0 0 0 0 0 -0.6530 2.9461 5.8841 C 0 0 0 0 0 0 -2.0357 3.1933 5.8210 C 0 0 0 0 0 0 -2.7354 2.9317 4.6203 C 0 0 0 0 0 0 -4.2345 3.1683 4.5559 C 0 0 0 0 0 0 -3.8917 4.3061 6.7693 C 0 0 0 0 0 0 -2.6783 3.6454 6.9512 O 0 0 0 0 0 0 -6.2374 3.7221 5.8803 C 0 0 0 0 0 0 -6.9662 3.4373 7.2063 C 0 0 0 0 0 0 -8.4292 3.8169 7.1164 C 0 0 0 0 0 0 -8.8559 5.1061 7.4977 C 0 0 0 0 0 0 -10.2153 5.4621 7.3994 C 0 0 0 0 0 0 -11.1680 4.5311 6.9172 C 0 0 0 0 0 0 -10.7312 3.2461 6.5416 C 0 0 0 0 0 0 -9.3743 2.8855 6.6398 C 0 0 0 0 0 0 -12.5130 4.7923 6.7853 O 0 0 0 0 0 0 -12.9979 6.0602 7.2038 C 0 0 0 0 0 0 -0.1105 0.9962 -0.1040 C 0 0 0 0 0 0 2.0425 2.3767 2.6408 H 0 0 0 0 0 0 1.7257 0.7201 3.1773 H 0 0 0 0 0 0 1.9318 1.0709 1.4767 H 0 0 0 0 0 0 1.0995 2.2938 4.8363 H 0 0 0 0 0 0 -0.1105 3.1294 6.8018 H 0 0 0 0 0 0 -4.4133 4.0658 3.9611 H 0 0 0 0 0 0 -4.7203 2.3345 4.0458 H 0 0 0 0 0 0 -3.7377 5.2604 6.2597 H 0 0 0 0 0 0 -4.3193 4.4961 7.7543 H 0 0 0 0 0 0 -6.3211 4.7785 5.6181 H 0 0 0 0 0 0 -6.7464 3.1682 5.0886 H 0 0 0 0 0 0 -6.8969 2.3799 7.4681 H 0 0 0 0 0 0 -6.5218 3.9882 8.0359 H 0 0 0 0 0 0 -8.1534 5.8358 7.8739 H 0 0 0 0 0 0 -10.5069 6.4566 7.7023 H 0 0 0 0 0 0 -11.4546 2.5297 6.1781 H 0 0 0 0 0 0 -9.0790 1.8876 6.3492 H 0 0 0 0 0 0 -14.0772 6.0990 7.0560 H 0 0 0 0 0 0 -12.8048 6.2317 8.2637 H 0 0 0 0 0 0 -12.5568 6.8688 6.6196 H 0 0 0 0 0 0 0.2334 -0.0308 0.0202 H 0 0 0 0 0 0 0.7400 1.6128 -0.3948 H 0 0 0 0 0 0 -0.8056 1.0090 -0.9441 H 0 0 0 0 0 0 -4.8086 3.3239 5.9110 N 0 3 1 0 0 0 -4.7632 2.4070 6.3343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 50 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02453135 > 50_S_14_13_16_51 > 30.3621 > 9.05974e-05 > 1 > 50_S_14_13_16_51 > 50_S_14_13_16_51 > ZINC02453135-768 $$$$ ZINC02455053 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.7913 -0.9704 0.1518 C 0 0 0 0 0 0 -2.6165 -0.1733 0.1438 O 0 0 0 0 0 0 -1.3883 -0.7970 0.0880 C 0 0 0 0 0 0 -1.2226 -2.2009 0.0235 C 0 0 0 0 0 0 0.0625 -2.7750 -0.0349 C 0 0 0 0 0 0 1.2124 -1.9461 -0.0496 C 0 0 0 0 0 0 1.0426 -0.5459 0.0419 C 0 0 0 0 0 0 -0.2479 0.0348 0.1055 C 0 0 0 0 0 0 -0.4716 1.3931 0.1829 O 0 0 0 0 0 0 0.6359 2.2714 0.3116 C 0 0 0 0 0 0 2.6227 -2.5481 -0.1120 C 0 0 2 0 0 0 3.0468 -2.4512 0.8895 H 0 0 0 0 0 0 1.5875 -4.7571 0.3185 C 0 0 0 0 0 0 0.1879 -4.2880 -0.0903 C 0 0 0 0 0 0 3.5583 -1.8231 -1.1019 C 0 0 0 0 0 0 4.7757 -2.5575 -1.1290 O 0 0 0 0 0 0 5.8032 -2.0896 -1.9199 C 0 0 0 0 0 0 5.7084 -0.9616 -2.7735 C 0 0 0 0 0 0 6.8149 -0.5601 -3.5487 C 0 0 0 0 0 0 8.0369 -1.2686 -3.4935 C 0 0 0 0 0 0 8.1258 -2.3923 -2.6413 C 0 0 0 0 0 0 7.0214 -2.7960 -1.8656 C 0 0 0 0 0 0 9.1947 -0.8444 -4.3090 N 0 3 0 0 0 0 10.2280 -1.4991 -4.2260 O 0 0 0 0 0 0 9.0611 0.1391 -5.0290 O 0 5 0 0 0 0 -3.8205 -1.6301 1.0200 H 0 0 0 0 0 0 -4.6647 -0.3202 0.2044 H 0 0 0 0 0 0 -3.8780 -1.5635 -0.7594 H 0 0 0 0 0 0 -2.0815 -2.8551 0.0207 H 0 0 0 0 0 0 1.9098 0.0933 0.0737 H 0 0 0 0 0 0 1.2790 2.2342 -0.5684 H 0 0 0 0 0 0 0.2712 3.2942 0.4080 H 0 0 0 0 0 0 1.2230 2.0470 1.2030 H 0 0 0 0 0 0 1.6984 -5.8259 0.1286 H 0 0 0 0 0 0 1.7437 -4.6052 1.3885 H 0 0 0 0 0 0 -0.5588 -4.7412 0.5649 H 0 0 0 0 0 0 -0.0496 -4.6175 -1.1033 H 0 0 0 0 0 0 3.1097 -1.7964 -2.0969 H 0 0 0 0 0 0 3.7491 -0.7975 -0.7832 H 0 0 0 0 0 0 4.8056 -0.3764 -2.8631 H 0 0 0 0 0 0 6.7267 0.3031 -4.1943 H 0 0 0 0 0 0 9.0510 -2.9489 -2.5807 H 0 0 0 0 0 0 7.1226 -3.6570 -1.2205 H 0 0 0 0 0 0 2.5965 -3.9951 -0.4421 N 0 3 0 0 0 0 3.5229 -4.3661 -0.2744 H 0 0 0 0 0 0 2.3920 -4.0918 -1.4263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 44 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 44 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 3 23 1 25 -1 44 1 M END > ZINC02455053 > 11_R_44_15_6_12 > 51.6166 > 5.13995e-05 > 1 > 11_R_44_15_6_12 > 11_R_44_15_6_12 > ZINC02455053-769 $$$$ ZINC02455057 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.8813 2.3117 0.1785 C 0 0 0 0 0 0 -2.7020 1.5212 0.1829 O 0 0 0 0 0 0 -1.4770 2.1517 0.1324 C 0 0 0 0 0 0 -1.3190 3.5562 0.0607 C 0 0 0 0 0 0 -0.0369 4.1375 0.0084 C 0 0 0 0 0 0 1.1176 3.3150 0.0078 C 0 0 0 0 0 0 0.9556 1.9145 0.1054 C 0 0 0 0 0 0 -0.3319 1.3266 0.1627 C 0 0 0 0 0 0 -0.5481 -0.0327 0.2462 O 0 0 0 0 0 0 0.5644 -0.9035 0.3821 C 0 0 0 0 0 0 2.5247 3.9249 -0.0462 C 0 0 1 0 0 0 2.9406 3.8389 0.9596 H 0 0 0 0 0 0 1.4748 6.1317 0.3572 C 0 0 0 0 0 0 0.0806 5.6509 -0.0573 C 0 0 0 0 0 0 3.4742 3.2003 -1.0219 C 0 0 0 0 0 0 4.6776 3.9552 -1.0466 O 0 0 0 0 0 0 5.6998 3.5257 -1.8649 C 0 0 0 0 0 0 5.6304 2.3855 -2.7044 C 0 0 0 0 0 0 6.7280 2.0260 -3.5119 C 0 0 0 0 0 0 7.9162 2.7937 -3.4999 C 0 0 0 0 0 0 7.9806 3.9275 -2.6611 C 0 0 0 0 0 0 6.8848 4.2871 -1.8537 C 0 0 0 0 0 0 9.0985 2.4411 -4.3421 C 0 0 0 0 0 0 10.1386 3.0997 -4.3560 O 0 0 0 0 0 0 8.9075 1.3346 -5.0813 O 0 0 0 0 0 0 9.9500 0.8797 -5.9277 C 0 0 0 0 0 0 -3.9650 2.8991 -0.7367 H 0 0 0 0 0 0 -4.7513 1.6569 0.2289 H 0 0 0 0 0 0 -3.9200 2.9762 1.0426 H 0 0 0 0 0 0 -2.1816 4.2055 0.0472 H 0 0 0 0 0 0 1.8269 1.2814 0.1466 H 0 0 0 0 0 0 0.2058 -1.9283 0.4798 H 0 0 0 0 0 0 1.2111 -0.8646 -0.4951 H 0 0 0 0 0 0 1.1461 -0.6729 1.2755 H 0 0 0 0 0 0 1.5814 7.1993 0.1585 H 0 0 0 0 0 0 1.6244 5.9900 1.4295 H 0 0 0 0 0 0 -0.1516 5.9712 -1.0744 H 0 0 0 0 0 0 -0.6731 6.1048 0.5893 H 0 0 0 0 0 0 3.6788 2.1810 -0.6914 H 0 0 0 0 0 0 3.0315 3.1578 -2.0190 H 0 0 0 0 0 0 4.7542 1.7576 -2.7576 H 0 0 0 0 0 0 6.6480 1.1508 -4.1417 H 0 0 0 0 0 0 8.8806 4.5277 -2.6331 H 0 0 0 0 0 0 6.9673 5.1574 -1.2191 H 0 0 0 0 0 0 9.6368 -0.0223 -6.4531 H 0 0 0 0 0 0 10.2054 1.6360 -6.6712 H 0 0 0 0 0 0 10.8451 0.6444 -5.3502 H 0 0 0 0 0 0 2.4935 5.3686 -0.3890 N 0 3 0 0 0 0 2.2987 5.4548 -1.3762 H 0 0 0 0 0 0 3.4180 5.7434 -0.2180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC02455057 > 11_S_48_15_6_12 > 39.9441 > 6.53842e-05 > 1 > 11_S_48_15_6_12 > 11_S_48_15_6_12 > ZINC02455057-770 $$$$ ZINC02455059 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.8357 -1.0685 0.1732 C 0 0 0 0 0 0 -2.6787 -0.2458 0.1844 O 0 0 0 0 0 0 -1.4370 -0.8416 0.1225 C 0 0 0 0 0 0 -1.2406 -2.2402 0.0325 C 0 0 0 0 0 0 0.0569 -2.7853 -0.0307 C 0 0 0 0 0 0 1.1883 -1.9313 -0.0240 C 0 0 0 0 0 0 0.9881 -0.5371 0.0918 C 0 0 0 0 0 0 -0.3149 0.0143 0.1602 C 0 0 0 0 0 0 -0.5683 1.3659 0.2615 O 0 0 0 0 0 0 0.5202 2.2653 0.4054 C 0 0 0 0 0 0 2.6115 -2.5014 -0.0897 C 0 0 2 0 0 0 3.0280 -2.4166 0.9160 H 0 0 0 0 0 0 1.6241 -4.7412 0.2886 C 0 0 0 0 0 0 0.2159 -4.2938 -0.1159 C 0 0 0 0 0 0 3.5377 -1.7386 -1.0586 C 0 0 0 0 0 0 4.7613 -2.4596 -1.0963 O 0 0 0 0 0 0 5.7688 -1.9918 -1.9118 C 0 0 0 0 0 0 5.6654 -0.8434 -2.7366 C 0 0 0 0 0 0 6.7501 -0.4436 -3.5425 C 0 0 0 0 0 0 7.9590 -1.1783 -3.5436 C 0 0 0 0 0 0 8.0573 -2.3204 -2.7193 C 0 0 0 0 0 0 6.9744 -2.7203 -1.9136 C 0 0 0 0 0 0 9.1286 -0.7826 -4.3844 C 0 0 0 0 0 0 10.1864 -1.4120 -4.4096 O 0 0 0 0 0 0 8.9048 0.3275 -5.1089 O 0 0 0 0 0 0 9.9318 0.8216 -5.9524 C 0 0 0 0 0 0 -4.7233 -0.4386 0.2343 H 0 0 0 0 0 0 -3.9061 -1.6464 -0.7492 H 0 0 0 0 0 0 -3.8534 -1.7447 1.0289 H 0 0 0 0 0 0 -2.0849 -2.9128 0.0132 H 0 0 0 0 0 0 1.8418 0.1193 0.1386 H 0 0 0 0 0 0 0.1338 3.2786 0.5171 H 0 0 0 0 0 0 1.1109 2.0396 1.2942 H 0 0 0 0 0 0 1.1651 2.2554 -0.4740 H 0 0 0 0 0 0 1.7595 -5.8028 0.0760 H 0 0 0 0 0 0 1.7731 -4.6090 1.3622 H 0 0 0 0 0 0 -0.5230 -4.7765 0.5269 H 0 0 0 0 0 0 -0.0105 -4.6076 -1.1364 H 0 0 0 0 0 0 3.0909 -1.6958 -2.0539 H 0 0 0 0 0 0 3.7152 -0.7183 -0.7158 H 0 0 0 0 0 0 4.7720 -0.2393 -2.7794 H 0 0 0 0 0 0 6.6441 0.4370 -4.1609 H 0 0 0 0 0 0 8.9736 -2.8958 -2.7015 H 0 0 0 0 0 0 7.0827 -3.5959 -1.2903 H 0 0 0 0 0 0 10.8219 1.0742 -5.3744 H 0 0 0 0 0 0 10.2057 0.0821 -6.7062 H 0 0 0 0 0 0 9.5923 1.7212 -6.4654 H 0 0 0 0 0 0 2.6191 -3.9410 -0.4507 N 0 3 0 0 0 0 3.5541 -4.2922 -0.2870 H 0 0 0 0 0 0 2.4237 -4.0200 -1.4383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC02455059 > 11_R_48_15_6_12 > 39.9441 > 5.47651e-05 > 1 > 11_R_48_15_6_12 > 11_R_48_15_6_12 > ZINC02455059-771 $$$$ ZINC02458144 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -10.6285 8.7763 6.5271 C 0 0 0 0 0 0 -9.1814 8.7850 6.0125 C 0 0 0 0 0 0 -8.1865 8.3770 7.1094 C 0 0 0 0 0 0 -9.0266 7.9205 4.7676 C 0 0 0 0 0 0 -8.6501 8.5070 3.5425 C 0 0 0 0 0 0 -8.5113 7.7162 2.3862 C 0 0 0 0 0 0 -8.7457 6.3222 2.4403 C 0 0 0 0 0 0 -9.1289 5.7391 3.6686 C 0 0 0 0 0 0 -9.2671 6.5321 4.8229 C 0 0 0 0 0 0 -8.5757 5.4274 1.2179 C 0 0 1 0 0 0 -9.3184 4.6362 1.3406 H 0 0 0 0 0 0 -8.9024 6.1167 -0.1254 C 0 0 0 0 0 0 -7.1450 3.5207 0.4847 C 0 0 0 0 0 0 -5.8175 2.7957 0.7656 C 0 0 0 0 0 0 -4.6637 3.6814 0.5977 N 0 0 0 0 0 0 -4.7552 4.9755 1.2779 C 0 0 0 0 0 0 -6.0826 5.6881 0.9753 C 0 0 0 0 0 0 -3.5046 3.2459 0.0421 C 0 0 0 0 0 0 -2.6964 4.1200 -0.7216 C 0 0 0 0 0 0 -1.4937 3.6687 -1.3015 C 0 0 0 0 0 0 -1.0776 2.3327 -1.1268 C 0 0 0 0 0 0 -1.8788 1.4548 -0.3670 C 0 0 0 0 0 0 -3.0808 1.9072 0.2107 C 0 0 0 0 0 0 0.1888 1.8586 -1.7369 C 0 0 0 0 0 0 0.6071 0.7072 -1.6339 O 0 0 0 0 0 0 -10.9426 7.7812 6.8422 H 0 0 0 0 0 0 -10.7445 9.4429 7.3824 H 0 0 0 0 0 0 -11.3202 9.1138 5.7546 H 0 0 0 0 0 0 -8.9478 9.8146 5.7361 H 0 0 0 0 0 0 -8.3609 7.3591 7.4581 H 0 0 0 0 0 0 -7.1595 8.4347 6.7479 H 0 0 0 0 0 0 -8.2655 9.0371 7.9739 H 0 0 0 0 0 0 -8.4720 9.5722 3.4845 H 0 0 0 0 0 0 -8.2254 8.2085 1.4684 H 0 0 0 0 0 0 -9.3324 4.6802 3.7456 H 0 0 0 0 0 0 -9.5669 6.0743 5.7556 H 0 0 0 0 0 0 -8.8724 5.4141 -0.9583 H 0 0 0 0 0 0 -9.9112 6.5326 -0.1031 H 0 0 0 0 0 0 -8.2250 6.9353 -0.3663 H 0 0 0 0 0 0 -7.2231 3.7324 -0.5831 H 0 0 0 0 0 0 -7.9750 2.8586 0.7365 H 0 0 0 0 0 0 -5.7410 1.9385 0.0931 H 0 0 0 0 0 0 -5.8066 2.3930 1.7802 H 0 0 0 0 0 0 -4.6615 4.8016 2.3515 H 0 0 0 0 0 0 -3.9219 5.6303 1.0199 H 0 0 0 0 0 0 -6.0943 5.9995 -0.0703 H 0 0 0 0 0 0 -6.1401 6.5948 1.5778 H 0 0 0 0 0 0 -2.9919 5.1438 -0.8930 H 0 0 0 0 0 0 -0.8945 4.3542 -1.8845 H 0 0 0 0 0 0 -1.5685 0.4285 -0.2219 H 0 0 0 0 0 0 -3.6562 1.2082 0.7988 H 0 0 0 0 0 0 0.7340 2.6195 -2.2959 H 0 0 0 0 0 0 -7.2319 4.7873 1.2544 N 0 3 0 0 0 0 -7.1069 4.5153 2.2189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 53 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02458144 > 10_R_53_7_12_11 > 44.9134 > 6.21104e-05 > 1 > 10_R_53_7_12_11 > 10_R_53_7_12_11 > ZINC02458144-772 $$$$ ZINC02458145 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -10.3660 9.2055 6.3153 C 0 0 0 0 0 0 -8.9577 9.1866 5.7026 C 0 0 0 0 0 0 -7.8811 8.9108 6.7629 C 0 0 0 0 0 0 -8.8664 8.2019 4.5437 C 0 0 0 0 0 0 -8.5880 8.6671 3.2422 C 0 0 0 0 0 0 -8.5083 7.7642 2.1654 C 0 0 0 0 0 0 -8.7040 6.3819 2.3785 C 0 0 0 0 0 0 -8.9899 5.9164 3.6820 C 0 0 0 0 0 0 -9.0689 6.8221 4.7563 C 0 0 0 0 0 0 -8.5834 5.4073 1.2137 C 0 0 2 0 0 0 -8.4606 5.9889 0.2974 H 0 0 0 0 0 0 -9.8933 4.6038 1.0624 C 0 0 0 0 0 0 -7.2395 3.4532 0.3893 C 0 0 0 0 0 0 -6.0110 2.5683 0.6643 C 0 0 0 0 0 0 -4.7893 3.3573 0.8064 N 0 0 0 0 0 0 -4.8863 4.4746 1.7437 C 0 0 0 0 0 0 -6.1035 5.3616 1.4432 C 0 0 0 0 0 0 -3.6028 2.9518 0.2870 C 0 0 0 0 0 0 -2.6520 3.8964 -0.1651 C 0 0 0 0 0 0 -1.4203 3.4775 -0.7072 C 0 0 0 0 0 0 -1.1174 2.1039 -0.8061 C 0 0 0 0 0 0 -2.0608 1.1559 -0.3575 C 0 0 0 0 0 0 -3.2915 1.5762 0.1829 C 0 0 0 0 0 0 0.1796 1.6639 -1.3761 C 0 0 0 0 0 0 0.5053 0.4851 -1.5018 O 0 0 0 0 0 0 -10.6336 8.2426 6.7507 H 0 0 0 0 0 0 -10.4402 9.9542 7.1047 H 0 0 0 0 0 0 -11.1165 9.4498 5.5627 H 0 0 0 0 0 0 -8.7687 10.1863 5.3079 H 0 0 0 0 0 0 -6.8827 8.9492 6.3265 H 0 0 0 0 0 0 -7.9176 9.6546 7.5596 H 0 0 0 0 0 0 -8.0064 7.9311 7.2241 H 0 0 0 0 0 0 -8.4404 9.7237 3.0643 H 0 0 0 0 0 0 -8.2993 8.1525 1.1782 H 0 0 0 0 0 0 -9.1610 4.8683 3.8805 H 0 0 0 0 0 0 -9.2940 6.4580 5.7493 H 0 0 0 0 0 0 -9.9339 4.0383 0.1315 H 0 0 0 0 0 0 -10.0581 3.9121 1.8891 H 0 0 0 0 0 0 -10.7495 5.2807 1.0368 H 0 0 0 0 0 0 -7.1737 3.8705 -0.6173 H 0 0 0 0 0 0 -8.1151 2.8049 0.4080 H 0 0 0 0 0 0 -5.9104 1.8523 -0.1541 H 0 0 0 0 0 0 -6.1568 1.9795 1.5720 H 0 0 0 0 0 0 -4.9606 4.0672 2.7537 H 0 0 0 0 0 0 -3.9809 5.0828 1.7456 H 0 0 0 0 0 0 -5.9526 5.8848 0.4971 H 0 0 0 0 0 0 -6.1545 6.1277 2.2178 H 0 0 0 0 0 0 -2.8562 4.9554 -0.1227 H 0 0 0 0 0 0 -0.7109 4.2180 -1.0498 H 0 0 0 0 0 0 -1.8385 0.0991 -0.4235 H 0 0 0 0 0 0 -3.9781 0.8192 0.5307 H 0 0 0 0 0 0 0.8377 2.4770 -1.6831 H 0 0 0 0 0 0 -7.3608 4.5613 1.3779 N 0 3 0 0 0 0 -7.4402 4.1223 2.2827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 53 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02458145 > 10_S_53_7_12_11 > 45.3227 > 8.06771e-05 > 1 > 10_S_53_7_12_11 > 10_S_53_7_12_11 > ZINC02458145-773 $$$$ ZINC02458151 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -9.8799 4.7000 1.0152 C 0 0 0 0 0 0 -8.5551 5.4728 1.1947 C 0 0 1 0 0 0 -8.4055 6.0589 0.2851 H 0 0 0 0 0 0 -8.6737 6.4437 2.3646 C 0 0 0 0 0 0 -9.0180 5.9854 3.6565 C 0 0 0 0 0 0 -9.1006 6.8879 4.7350 C 0 0 0 0 0 0 -8.8396 8.2658 4.5393 C 0 0 0 0 0 0 -8.5014 8.7155 3.2490 C 0 0 0 0 0 0 -8.4208 7.8183 2.1679 C 0 0 0 0 0 0 -8.8917 9.2161 5.5332 O 0 0 0 0 0 0 -9.3021 8.8138 6.8325 C 0 0 0 0 0 0 -7.2392 3.5048 0.3601 C 0 0 0 0 0 0 -6.0361 2.5873 0.6400 C 0 0 0 0 0 0 -4.7999 3.3459 0.8179 N 0 0 0 0 0 0 -4.8883 4.4483 1.7734 C 0 0 0 0 0 0 -6.0804 5.3674 1.4687 C 0 0 0 0 0 0 -3.6137 2.9231 0.3116 C 0 0 0 0 0 0 -2.6344 3.8539 -0.1069 C 0 0 0 0 0 0 -1.4030 3.4171 -0.6353 C 0 0 0 0 0 0 -1.1290 2.0390 -0.7540 C 0 0 0 0 0 0 -2.1010 1.1046 -0.3390 C 0 0 0 0 0 0 -3.3313 1.5429 0.1878 C 0 0 0 0 0 0 0.1677 1.5799 -1.3095 C 0 0 0 0 0 0 0.4691 0.3965 -1.4510 O 0 0 0 0 0 0 -10.0724 4.0026 1.8310 H 0 0 0 0 0 0 -10.7208 5.3956 0.9837 H 0 0 0 0 0 0 -9.9189 4.1458 0.0774 H 0 0 0 0 0 0 -9.2327 4.9432 3.8431 H 0 0 0 0 0 0 -9.3703 6.5027 5.7075 H 0 0 0 0 0 0 -8.3084 9.7681 3.0925 H 0 0 0 0 0 0 -8.1657 8.2065 1.1916 H 0 0 0 0 0 0 -10.3067 8.3888 6.8206 H 0 0 0 0 0 0 -8.6081 8.0918 7.2646 H 0 0 0 0 0 0 -9.3215 9.6840 7.4888 H 0 0 0 0 0 0 -7.1456 3.9389 -0.6373 H 0 0 0 0 0 0 -8.1290 2.8760 0.3506 H 0 0 0 0 0 0 -5.9367 1.8845 -0.1899 H 0 0 0 0 0 0 -6.2110 1.9854 1.5337 H 0 0 0 0 0 0 -4.9885 4.0247 2.7745 H 0 0 0 0 0 0 -3.9699 5.0360 1.8013 H 0 0 0 0 0 0 -5.9013 5.9042 0.5352 H 0 0 0 0 0 0 -6.1274 6.1200 2.2565 H 0 0 0 0 0 0 -2.8155 4.9163 -0.0489 H 0 0 0 0 0 0 -0.6713 4.1473 -0.9523 H 0 0 0 0 0 0 -1.9011 0.0444 -0.4204 H 0 0 0 0 0 0 -4.0405 0.7954 0.5099 H 0 0 0 0 0 0 0.8491 2.3833 -1.5904 H 0 0 0 0 0 0 -7.3542 4.5971 1.3672 N 0 3 0 0 0 0 -7.4587 4.1421 2.2614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02458151 > 2_S_48_4_1_3 > 52.372 > 8.47649e-05 > 1 > 2_S_48_4_1_3 > 2_S_48_4_1_3 > ZINC02458151-774 $$$$ ZINC02458152 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -8.8316 6.2275 -0.1332 C 0 0 0 0 0 0 -8.5460 5.5064 1.2027 C 0 0 2 0 0 0 -9.3101 4.7319 1.2968 H 0 0 0 0 0 0 -8.7203 6.3866 2.4367 C 0 0 0 0 0 0 -9.1779 5.8057 3.6403 C 0 0 0 0 0 0 -9.3280 6.5864 4.8032 C 0 0 0 0 0 0 -9.0219 7.9683 4.7832 C 0 0 0 0 0 0 -8.5704 8.5442 3.5812 C 0 0 0 0 0 0 -8.4221 7.7684 2.4165 C 0 0 0 0 0 0 -9.1334 8.8060 5.8693 O 0 0 0 0 0 0 -9.6531 8.2762 7.0808 C 0 0 0 0 0 0 -7.1542 3.5760 0.4576 C 0 0 0 0 0 0 -5.8514 2.8102 0.7450 C 0 0 0 0 0 0 -4.6718 3.6670 0.6107 N 0 0 0 0 0 0 -4.7388 4.9513 1.3119 C 0 0 0 0 0 0 -6.0423 5.7043 1.0033 C 0 0 0 0 0 0 -3.5161 3.2097 0.0653 C 0 0 0 0 0 0 -2.6726 4.0744 -0.6704 C 0 0 0 0 0 0 -1.4735 3.6005 -1.2395 C 0 0 0 0 0 0 -1.0964 2.2509 -1.0821 C 0 0 0 0 0 0 -1.9330 1.3822 -0.3503 C 0 0 0 0 0 0 -3.1313 1.8572 0.2168 C 0 0 0 0 0 0 0.1662 1.7529 -1.6809 C 0 0 0 0 0 0 0.5512 0.5888 -1.5921 O 0 0 0 0 0 0 -8.8026 5.5400 -0.9787 H 0 0 0 0 0 0 -9.8307 6.6668 -0.1217 H 0 0 0 0 0 0 -8.1313 7.0345 -0.3465 H 0 0 0 0 0 0 -9.4310 4.7560 3.6915 H 0 0 0 0 0 0 -9.6842 6.1053 5.7024 H 0 0 0 0 0 0 -8.3422 9.6011 3.5584 H 0 0 0 0 0 0 -8.0784 8.2631 1.5202 H 0 0 0 0 0 0 -9.0107 7.4907 7.4810 H 0 0 0 0 0 0 -9.7053 9.0694 7.8268 H 0 0 0 0 0 0 -10.6624 7.8852 6.9457 H 0 0 0 0 0 0 -7.2094 3.8092 -0.6072 H 0 0 0 0 0 0 -8.0053 2.9316 0.6837 H 0 0 0 0 0 0 -5.7875 1.9636 0.0578 H 0 0 0 0 0 0 -5.8668 2.3888 1.7519 H 0 0 0 0 0 0 -4.6650 4.7565 2.3835 H 0 0 0 0 0 0 -3.8848 5.5878 1.0771 H 0 0 0 0 0 0 -6.0300 6.0344 -0.0366 H 0 0 0 0 0 0 -6.0835 6.6015 1.6210 H 0 0 0 0 0 0 -2.9374 5.1087 -0.8284 H 0 0 0 0 0 0 -0.8468 4.2793 -1.8011 H 0 0 0 0 0 0 -1.6528 0.3455 -0.2186 H 0 0 0 0 0 0 -3.7346 1.1640 0.7835 H 0 0 0 0 0 0 0.7408 2.5082 -2.2176 H 0 0 0 0 0 0 -7.2196 4.8303 1.2498 N 0 3 0 0 0 0 -7.1155 4.5359 2.2101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02458152 > 2_R_48_4_1_3 > 51.9114 > 9.01405e-05 > 1 > 2_R_48_4_1_3 > 2_R_48_4_1_3 > ZINC02458152-775 $$$$ ZINC02458154 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -10.0340 4.3370 1.1802 C 0 0 0 0 0 0 -8.7725 5.2227 1.2735 C 0 0 1 0 0 0 -8.7051 5.7756 0.3340 H 0 0 0 0 0 0 -8.9293 6.2325 2.4053 C 0 0 0 0 0 0 -9.1793 5.8033 3.7262 C 0 0 0 0 0 0 -9.2854 6.7427 4.7675 C 0 0 0 0 0 0 -9.1445 8.1274 4.5072 C 0 0 0 0 0 0 -8.9062 8.5647 3.1846 C 0 0 0 0 0 0 -8.8015 7.6131 2.1406 C 0 0 0 0 0 0 -8.7740 9.9229 2.9908 O 0 0 0 0 0 0 -8.7604 10.4299 1.6649 C 0 0 0 0 0 0 -9.2262 9.0996 5.4809 O 0 0 0 0 0 0 -9.5527 8.7132 6.8077 C 0 0 0 0 0 0 -7.3247 3.3408 0.4599 C 0 0 0 0 0 0 -6.0413 2.5352 0.7275 C 0 0 0 0 0 0 -4.8672 3.3981 0.8369 N 0 0 0 0 0 0 -5.0158 4.5225 1.7586 C 0 0 0 0 0 0 -6.2888 5.3301 1.4657 C 0 0 0 0 0 0 -3.6663 3.0546 0.3057 C 0 0 0 0 0 0 -2.7793 4.0460 -0.1749 C 0 0 0 0 0 0 -1.5328 3.6915 -0.7290 C 0 0 0 0 0 0 -1.1509 2.3366 -0.8117 C 0 0 0 0 0 0 -2.0305 1.3422 -0.3347 C 0 0 0 0 0 0 -3.2760 1.6982 0.2177 C 0 0 0 0 0 0 0.1616 1.9642 -1.3943 C 0 0 0 0 0 0 0.5536 0.8046 -1.5080 O 0 0 0 0 0 0 -10.9307 4.9591 1.1537 H 0 0 0 0 0 0 -10.0614 3.7396 0.2689 H 0 0 0 0 0 0 -10.1375 3.6635 2.0315 H 0 0 0 0 0 0 -9.2982 4.7562 3.9649 H 0 0 0 0 0 0 -9.4772 6.3790 5.7661 H 0 0 0 0 0 0 -8.6151 7.9386 1.1287 H 0 0 0 0 0 0 -8.7638 11.5195 1.6991 H 0 0 0 0 0 0 -7.8618 10.1216 1.1297 H 0 0 0 0 0 0 -9.6433 10.1161 1.1063 H 0 0 0 0 0 0 -9.6143 9.6028 7.4348 H 0 0 0 0 0 0 -10.5209 8.2127 6.8518 H 0 0 0 0 0 0 -8.7876 8.0634 7.2341 H 0 0 0 0 0 0 -7.2992 3.7451 -0.5540 H 0 0 0 0 0 0 -8.1591 2.6414 0.5019 H 0 0 0 0 0 0 -5.9109 1.8137 -0.0818 H 0 0 0 0 0 0 -6.1368 1.9532 1.6461 H 0 0 0 0 0 0 -5.0484 4.1277 2.7758 H 0 0 0 0 0 0 -4.1486 5.1838 1.7355 H 0 0 0 0 0 0 -6.1846 5.8462 0.5095 H 0 0 0 0 0 0 -6.3718 6.1038 2.2297 H 0 0 0 0 0 0 -3.0444 5.0918 -0.1455 H 0 0 0 0 0 0 -0.8730 4.4667 -1.0933 H 0 0 0 0 0 0 -1.7472 0.2993 -0.3881 H 0 0 0 0 0 0 -3.9116 0.9076 0.5873 H 0 0 0 0 0 0 0.7669 2.8095 -1.7226 H 0 0 0 0 0 0 -7.4975 4.4554 1.4339 N 0 3 0 0 0 0 -7.5344 4.0246 2.3454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02458154 > 2_S_52_4_1_3 > 57.7437 > 4.65272e-05 > 1 > 2_S_52_4_1_3 > 2_S_52_4_1_3 > ZINC02458154-776 $$$$ ZINC02458156 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.9494 5.8624 -0.1049 C 0 0 0 0 0 0 -8.5283 5.2769 1.2612 C 0 0 2 0 0 0 -9.2104 4.4465 1.4559 H 0 0 0 0 0 0 -8.7186 6.2313 2.4362 C 0 0 0 0 0 0 -8.5795 7.6296 2.2934 C 0 0 0 0 0 0 -8.7260 8.4758 3.4073 C 0 0 0 0 0 0 -9.0172 7.9425 4.6858 C 0 0 0 0 0 0 -9.1727 6.5462 4.8349 C 0 0 0 0 0 0 -9.0220 5.7004 3.7089 C 0 0 0 0 0 0 -9.4531 6.0808 6.1014 O 0 0 0 0 0 0 -9.8939 4.7408 6.2588 C 0 0 0 0 0 0 -9.1637 8.7121 5.8198 O 0 0 0 0 0 0 -9.0984 10.1255 5.6996 C 0 0 0 0 0 0 -6.9994 3.4317 0.5680 C 0 0 0 0 0 0 -5.6180 2.8090 0.8336 C 0 0 0 0 0 0 -4.5321 3.7573 0.5784 N 0 0 0 0 0 0 -4.6851 5.0769 1.1955 C 0 0 0 0 0 0 -6.0671 5.6851 0.9095 C 0 0 0 0 0 0 -3.3649 3.3675 0.0057 C 0 0 0 0 0 0 -2.6406 4.2490 -0.8302 C 0 0 0 0 0 0 -1.4298 3.8450 -1.4278 C 0 0 0 0 0 0 -0.9213 2.5498 -1.1990 C 0 0 0 0 0 0 -1.6385 1.6647 -0.3669 C 0 0 0 0 0 0 -2.8487 2.0697 0.2285 C 0 0 0 0 0 0 0.3535 2.1254 -1.8278 C 0 0 0 0 0 0 0.8488 1.0099 -1.6811 O 0 0 0 0 0 0 -9.9825 6.2123 -0.0666 H 0 0 0 0 0 0 -8.3375 6.7072 -0.4196 H 0 0 0 0 0 0 -8.9027 5.1150 -0.8972 H 0 0 0 0 0 0 -8.3577 8.0839 1.3390 H 0 0 0 0 0 0 -8.6100 9.5390 3.2585 H 0 0 0 0 0 0 -9.1376 4.6333 3.8199 H 0 0 0 0 0 0 -10.2004 4.5850 7.2934 H 0 0 0 0 0 0 -10.7550 4.5242 5.6250 H 0 0 0 0 0 0 -9.0949 4.0308 6.0436 H 0 0 0 0 0 0 -8.1163 10.4521 5.3554 H 0 0 0 0 0 0 -9.8655 10.5054 5.0235 H 0 0 0 0 0 0 -9.2701 10.5765 6.6771 H 0 0 0 0 0 0 -7.1275 3.5827 -0.5053 H 0 0 0 0 0 0 -7.7744 2.7308 0.8825 H 0 0 0 0 0 0 -5.5081 1.9251 0.2014 H 0 0 0 0 0 0 -5.5449 2.4604 1.8655 H 0 0 0 0 0 0 -4.5411 4.9664 2.2720 H 0 0 0 0 0 0 -3.9070 5.7695 0.8722 H 0 0 0 0 0 0 -6.1365 5.9397 -0.1492 H 0 0 0 0 0 0 -6.1628 6.6167 1.4675 H 0 0 0 0 0 0 -3.0079 5.2411 -1.0441 H 0 0 0 0 0 0 -0.8956 4.5349 -2.0663 H 0 0 0 0 0 0 -1.2568 0.6698 -0.1798 H 0 0 0 0 0 0 -3.3576 1.3679 0.8719 H 0 0 0 0 0 0 0.8303 2.8887 -2.4433 H 0 0 0 0 0 0 -7.1434 4.7278 1.2781 N 0 3 0 0 0 0 -6.9623 4.5118 2.2479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02458156 > 2_R_52_4_1_3 > 57.4481 > 6.24509e-05 > 1 > 2_R_52_4_1_3 > 2_R_52_4_1_3 > ZINC02458156-777 $$$$ ZINC02458158 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -9.7587 3.9400 0.5794 C 0 0 0 0 0 0 -8.8151 4.9478 1.2765 C 0 0 1 0 0 0 -8.8168 5.8322 0.6374 H 0 0 0 0 0 0 -9.3599 5.3302 2.6565 C 0 0 0 0 0 0 -9.7969 4.3271 3.5521 C 0 0 0 0 0 0 -10.3008 4.6659 4.8209 C 0 0 0 0 0 0 -10.3720 6.0198 5.2209 C 0 0 0 0 0 0 -9.9280 7.0159 4.3315 C 0 0 0 0 0 0 -9.4200 6.6904 3.0495 C 0 0 0 0 0 0 -8.9420 7.6329 2.1628 O 0 0 0 0 0 0 -9.1427 9.0086 2.4684 C 0 0 0 0 0 0 -10.8449 6.4450 6.4418 O 0 0 0 0 0 0 -11.3671 5.4758 7.3402 C 0 0 0 0 0 0 -6.8438 3.8996 0.1286 C 0 0 0 0 0 0 -5.4119 3.3694 0.3178 C 0 0 0 0 0 0 -4.5359 4.3698 0.9224 N 0 0 0 0 0 0 -5.0604 4.9868 2.1387 C 0 0 0 0 0 0 -6.4835 5.5269 1.9336 C 0 0 0 0 0 0 -3.2567 4.5566 0.5096 C 0 0 0 0 0 0 -2.6609 5.8383 0.5622 C 0 0 0 0 0 0 -1.3334 6.0348 0.1314 C 0 0 0 0 0 0 -0.5774 4.9505 -0.3598 C 0 0 0 0 0 0 -1.1651 3.6693 -0.4154 C 0 0 0 0 0 0 -2.4920 3.4750 0.0144 C 0 0 0 0 0 0 0.8200 5.1582 -0.8124 C 0 0 0 0 0 0 1.5330 4.2623 -1.2601 O 0 0 0 0 0 0 -9.7413 2.9523 1.0404 H 0 0 0 0 0 0 -10.7892 4.2982 0.6195 H 0 0 0 0 0 0 -9.5292 3.8208 -0.4797 H 0 0 0 0 0 0 -9.7663 3.2818 3.2829 H 0 0 0 0 0 0 -10.6315 3.8700 5.4724 H 0 0 0 0 0 0 -9.9882 8.0385 4.6734 H 0 0 0 0 0 0 -8.5790 9.3078 3.3532 H 0 0 0 0 0 0 -8.7924 9.6188 1.6358 H 0 0 0 0 0 0 -10.1990 9.2366 2.6197 H 0 0 0 0 0 0 -11.7282 5.9762 8.2388 H 0 0 0 0 0 0 -12.2092 4.9378 6.9028 H 0 0 0 0 0 0 -10.6012 4.7623 7.6470 H 0 0 0 0 0 0 -6.8537 4.6573 -0.6574 H 0 0 0 0 0 0 -7.4505 3.0664 -0.2249 H 0 0 0 0 0 0 -5.0257 3.0617 -0.6562 H 0 0 0 0 0 0 -5.4118 2.4761 0.9453 H 0 0 0 0 0 0 -5.0565 4.2354 2.9305 H 0 0 0 0 0 0 -4.4131 5.7871 2.4996 H 0 0 0 0 0 0 -6.4598 6.3850 1.2590 H 0 0 0 0 0 0 -6.8336 5.8978 2.8966 H 0 0 0 0 0 0 -3.2147 6.6952 0.9143 H 0 0 0 0 0 0 -0.9007 7.0245 0.1772 H 0 0 0 0 0 0 -0.5942 2.8282 -0.7859 H 0 0 0 0 0 0 -2.8987 2.4758 -0.0282 H 0 0 0 0 0 0 1.1779 6.1837 -0.7187 H 0 0 0 0 0 0 -7.3965 4.4824 1.3842 N 0 3 0 0 0 0 -7.3893 3.7386 2.0652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02458158 > 2_S_52_4_1_3 > 52.2031 > 9.33791e-05 > 1 > 2_S_52_4_1_3 > 2_S_52_4_1_3 > ZINC02458158-778 $$$$ ZINC02458160 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.9403 6.1919 2.9782 C 0 0 0 0 0 0 -8.7445 5.2962 1.7325 C 0 0 2 0 0 0 -8.6400 5.9880 0.8952 H 0 0 0 0 0 0 -9.9782 4.4177 1.5015 C 0 0 0 0 0 0 -10.5471 3.6932 2.5743 C 0 0 0 0 0 0 -11.6808 2.8848 2.3749 C 0 0 0 0 0 0 -12.2654 2.7815 1.0921 C 0 0 0 0 0 0 -11.6920 3.4961 0.0239 C 0 0 0 0 0 0 -10.5515 4.3160 0.2096 C 0 0 0 0 0 0 -9.9382 5.0043 -0.8166 O 0 0 0 0 0 0 -10.5804 5.0350 -2.0866 C 0 0 0 0 0 0 -13.3703 2.0133 0.8018 O 0 0 0 0 0 0 -14.0186 1.3306 1.8660 C 0 0 0 0 0 0 -7.2690 3.7132 0.5002 C 0 0 0 0 0 0 -6.0523 2.7786 0.5950 C 0 0 0 0 0 0 -4.8643 3.4800 1.0768 N 0 0 0 0 0 0 -5.0639 4.2547 2.2993 C 0 0 0 0 0 0 -6.2781 5.1916 2.1926 C 0 0 0 0 0 0 -3.6310 3.2497 0.5596 C 0 0 0 0 0 0 -2.6687 4.2845 0.4988 C 0 0 0 0 0 0 -1.3881 4.0480 -0.0402 C 0 0 0 0 0 0 -1.0470 2.7696 -0.5279 C 0 0 0 0 0 0 -2.0016 1.7326 -0.4709 C 0 0 0 0 0 0 -3.2812 1.9711 0.0667 C 0 0 0 0 0 0 0.3013 2.5214 -1.0946 C 0 0 0 0 0 0 0.6644 1.4360 -1.5433 O 0 0 0 0 0 0 -8.1926 6.9828 3.0424 H 0 0 0 0 0 0 -9.9047 6.7009 2.9288 H 0 0 0 0 0 0 -8.9178 5.6312 3.9127 H 0 0 0 0 0 0 -10.1358 3.7502 3.5711 H 0 0 0 0 0 0 -12.0893 2.3536 3.2223 H 0 0 0 0 0 0 -12.1589 3.3867 -0.9437 H 0 0 0 0 0 0 -11.5921 5.4378 -2.0155 H 0 0 0 0 0 0 -10.0179 5.6810 -2.7608 H 0 0 0 0 0 0 -10.6182 4.0432 -2.5396 H 0 0 0 0 0 0 -13.3611 0.5913 2.3253 H 0 0 0 0 0 0 -14.3727 2.0247 2.6295 H 0 0 0 0 0 0 -14.8875 0.8000 1.4763 H 0 0 0 0 0 0 -7.1222 4.4243 -0.3153 H 0 0 0 0 0 0 -8.1294 3.1025 0.2273 H 0 0 0 0 0 0 -5.8692 2.3500 -0.3926 H 0 0 0 0 0 0 -6.2629 1.9396 1.2607 H 0 0 0 0 0 0 -5.2042 3.5535 3.1241 H 0 0 0 0 0 0 -4.1767 4.8324 2.5617 H 0 0 0 0 0 0 -6.0673 5.9917 1.4804 H 0 0 0 0 0 0 -6.4091 5.6584 3.1683 H 0 0 0 0 0 0 -2.9002 5.2803 0.8446 H 0 0 0 0 0 0 -0.6706 4.8558 -0.0803 H 0 0 0 0 0 0 -1.7511 0.7462 -0.8380 H 0 0 0 0 0 0 -3.9770 1.1465 0.1073 H 0 0 0 0 0 0 0.9622 3.3885 -1.0853 H 0 0 0 0 0 0 -7.5050 4.4578 1.7713 N 0 3 0 0 0 0 -7.6609 3.7474 2.4698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02458160 > 2_R_52_4_1_3 > 52.2659 > 5.98253e-05 > 1 > 2_R_52_4_1_3 > 2_R_52_4_1_3 > ZINC02458160-779 $$$$ ZINC02458207 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.0791 5.3101 0.7814 C 0 0 0 0 0 0 -2.6636 3.9281 0.3028 C 0 0 0 0 0 0 -1.2853 3.6264 0.2437 C 0 0 0 0 0 0 -0.8406 2.3741 -0.2283 C 0 0 0 0 0 0 -1.7874 1.4167 -0.6461 C 0 0 0 0 0 0 -3.1626 1.7078 -0.5863 C 0 0 0 0 0 0 -3.6145 2.9570 -0.1069 C 0 0 0 0 0 0 -4.9434 3.2007 -0.0444 N 0 0 0 0 0 0 -5.6140 3.2750 1.2483 C 0 0 0 0 0 0 -6.8199 4.2257 1.2036 C 0 0 0 0 0 0 -7.0205 3.8666 -1.2227 C 0 0 0 0 0 0 -5.8088 2.9206 -1.1838 C 0 0 0 0 0 0 -8.9886 4.7229 0.0795 C 0 0 1 0 0 0 -8.6835 5.7687 -0.0004 H 0 0 0 0 0 0 -9.9355 4.4416 -1.1073 C 0 0 0 0 0 0 -9.7398 4.5527 1.3957 C 0 0 0 0 0 0 -10.3849 3.3353 1.7114 C 0 0 0 0 0 0 -11.0549 3.1811 2.9410 C 0 0 0 0 0 0 -11.0909 4.2432 3.8767 C 0 0 0 0 0 0 -10.4499 5.4541 3.5535 C 0 0 0 0 0 0 -9.7821 5.6140 2.3252 C 0 0 0 0 0 0 -11.7159 4.1803 5.1011 O 0 0 0 0 0 0 -12.4356 3.0011 5.4330 C 0 0 0 0 0 0 0.6103 2.0717 -0.2867 C 0 0 0 0 0 0 1.0700 1.0049 -0.6893 O 0 0 0 0 0 0 -3.9359 5.6808 0.2194 H 0 0 0 0 0 0 -3.3338 5.2866 1.8404 H 0 0 0 0 0 0 -2.2690 6.0279 0.6478 H 0 0 0 0 0 0 -0.5612 4.3658 0.5571 H 0 0 0 0 0 0 -1.4585 0.4524 -1.0100 H 0 0 0 0 0 0 -3.8633 0.9487 -0.9001 H 0 0 0 0 0 0 -5.9339 2.2704 1.5312 H 0 0 0 0 0 0 -4.9172 3.5924 2.0260 H 0 0 0 0 0 0 -6.4712 5.2542 1.0945 H 0 0 0 0 0 0 -7.3218 4.1684 2.1701 H 0 0 0 0 0 0 -6.6912 4.8762 -1.4758 H 0 0 0 0 0 0 -7.6664 3.5300 -2.0329 H 0 0 0 0 0 0 -5.2397 3.0171 -2.1115 H 0 0 0 0 0 0 -6.1385 1.8813 -1.1321 H 0 0 0 0 0 0 -10.8581 5.0149 -0.9977 H 0 0 0 0 0 0 -9.5109 4.7445 -2.0644 H 0 0 0 0 0 0 -10.2187 3.3910 -1.1778 H 0 0 0 0 0 0 -10.3864 2.5056 1.0196 H 0 0 0 0 0 0 -11.5399 2.2381 3.1467 H 0 0 0 0 0 0 -10.4808 6.2710 4.2616 H 0 0 0 0 0 0 -9.3095 6.5629 2.1132 H 0 0 0 0 0 0 -12.8941 3.1241 6.4143 H 0 0 0 0 0 0 -13.2364 2.8071 4.7182 H 0 0 0 0 0 0 -11.7773 2.1329 5.4844 H 0 0 0 0 0 0 1.2550 2.8798 0.0598 H 0 0 0 0 0 0 -7.7448 3.8913 0.0803 N 0 3 0 0 0 0 -8.0362 2.9415 0.2545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 51 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02458207 > 13_S_51_16_15_14 > 49.2714 > 6.78204e-05 > 1 > 13_S_51_16_15_14 > 13_S_51_16_15_14 > ZINC02458207-780 $$$$ ZINC02458209 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.7173 -3.6099 -0.9861 C 0 0 0 0 0 0 -5.2402 -2.9862 -2.2703 C 0 0 0 0 0 0 -6.4361 -3.4949 -2.8231 C 0 0 0 0 0 0 -6.9879 -2.9301 -3.9915 C 0 0 0 0 0 0 -6.3349 -1.8443 -4.6098 C 0 0 0 0 0 0 -5.1408 -1.3345 -4.0679 C 0 0 0 0 0 0 -4.5787 -1.9010 -2.9027 C 0 0 0 0 0 0 -3.4203 -1.4007 -2.4158 N 0 0 0 0 0 0 -2.1892 -2.1758 -2.5149 C 0 0 0 0 0 0 -1.2309 -1.8619 -1.3560 C 0 0 0 0 0 0 -2.2771 0.3487 -1.0820 C 0 0 0 0 0 0 -3.2436 0.0353 -2.2362 C 0 0 0 0 0 0 0.0281 -0.0623 -0.1767 C 0 0 2 0 0 0 -0.3335 -0.4610 0.7738 H 0 0 0 0 0 0 0.2506 1.4518 0.0295 C 0 0 0 0 0 0 1.3541 -0.7438 -0.4973 C 0 0 0 0 0 0 2.1374 -0.3269 -1.5974 C 0 0 0 0 0 0 3.3486 -0.9800 -1.8989 C 0 0 0 0 0 0 3.7974 -2.0626 -1.1039 C 0 0 0 0 0 0 3.0141 -2.4693 -0.0073 C 0 0 0 0 0 0 1.8050 -1.8179 0.2996 C 0 0 0 0 0 0 4.9622 -2.7606 -1.3266 O 0 0 0 0 0 0 5.8156 -2.3337 -2.3791 C 0 0 0 0 0 0 -8.2456 -3.4733 -4.5599 C 0 0 0 0 0 0 -8.7854 -3.0299 -5.5716 O 0 0 0 0 0 0 -4.2900 -2.8551 -0.3267 H 0 0 0 0 0 0 -5.5210 -4.1018 -0.4372 H 0 0 0 0 0 0 -3.9568 -4.3581 -1.2073 H 0 0 0 0 0 0 -6.9390 -4.3224 -2.3420 H 0 0 0 0 0 0 -6.7485 -1.4027 -5.5067 H 0 0 0 0 0 0 -4.6570 -0.5116 -4.5723 H 0 0 0 0 0 0 -1.7136 -1.9505 -3.4713 H 0 0 0 0 0 0 -2.4080 -3.2448 -2.5391 H 0 0 0 0 0 0 -0.3037 -2.4065 -1.5371 H 0 0 0 0 0 0 -1.6438 -2.2518 -0.4238 H 0 0 0 0 0 0 -2.7458 0.0928 -0.1298 H 0 0 0 0 0 0 -2.1175 1.4264 -1.0787 H 0 0 0 0 0 0 -2.8757 0.4670 -3.1689 H 0 0 0 0 0 0 -4.2110 0.5042 -2.0407 H 0 0 0 0 0 0 0.5168 1.9661 -0.8944 H 0 0 0 0 0 0 -0.6195 1.9497 0.4575 H 0 0 0 0 0 0 1.0658 1.6203 0.7358 H 0 0 0 0 0 0 1.8323 0.5003 -2.2217 H 0 0 0 0 0 0 3.9230 -0.6320 -2.7449 H 0 0 0 0 0 0 3.3560 -3.2907 0.6075 H 0 0 0 0 0 0 1.2378 -2.1568 1.1553 H 0 0 0 0 0 0 5.3260 -2.4202 -3.3500 H 0 0 0 0 0 0 6.1488 -1.3055 -2.2315 H 0 0 0 0 0 0 6.7031 -2.9664 -2.4014 H 0 0 0 0 0 0 -8.6674 -4.3118 -4.0053 H 0 0 0 0 0 0 -0.9919 -0.3944 -1.2197 N 0 3 0 0 0 0 -0.5994 -0.1095 -2.1042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 51 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02458209 > 13_R_51_16_15_14 > 49.2714 > 8.59452e-05 > 1 > 13_R_51_16_15_14 > 13_R_51_16_15_14 > ZINC02458209-781 $$$$ ZINC02458230 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.3449 3.6931 -0.5183 C 0 0 0 0 0 0 1.8847 3.4728 -0.1565 C 0 0 0 0 0 0 1.0360 4.5991 -0.0816 C 0 0 0 0 0 0 -0.3179 4.4587 0.2868 C 0 0 0 0 0 0 -0.8244 3.1771 0.5844 C 0 0 0 0 0 0 0.0134 2.0494 0.5081 C 0 0 0 0 0 0 1.3680 2.1824 0.1315 C 0 0 0 0 0 0 2.1436 1.0776 0.0494 N 0 0 0 0 0 0 2.5755 0.5835 -1.2535 C 0 0 0 0 0 0 3.9295 -0.1362 -1.1635 C 0 0 0 0 0 0 3.5270 -0.6170 1.2165 C 0 0 0 0 0 0 2.1737 0.1071 1.1387 C 0 0 0 0 0 0 5.1649 -2.0036 -0.0719 C 0 0 0 0 0 0 5.1904 -3.0120 1.0773 C 0 0 0 0 0 0 4.3102 -4.1199 1.1090 C 0 0 0 0 0 0 4.3330 -5.0167 2.1942 C 0 0 0 0 0 0 5.2324 -4.8163 3.2570 C 0 0 0 0 0 0 6.1132 -3.7199 3.2337 C 0 0 0 0 0 0 6.0930 -2.8220 2.1495 C 0 0 0 0 0 0 5.4828 -2.6483 -1.4217 C 0 0 0 0 0 0 4.5092 -3.3851 -2.1397 C 0 0 0 0 0 0 4.8227 -3.9468 -3.3923 C 0 0 0 0 0 0 6.1077 -3.7786 -3.9392 C 0 0 0 0 0 0 7.0818 -3.0501 -3.2327 C 0 0 0 0 0 0 6.7711 -2.4871 -1.9803 C 0 0 0 0 0 0 -1.1972 5.6508 0.3633 C 0 0 0 0 0 0 -2.3848 5.6045 0.6780 O 0 0 0 0 0 0 3.5041 3.5236 -1.5827 H 0 0 0 0 0 0 3.6516 4.7150 -0.2925 H 0 0 0 0 0 0 3.9960 3.0274 0.0475 H 0 0 0 0 0 0 1.4295 5.5819 -0.3022 H 0 0 0 0 0 0 -1.8613 3.0567 0.8685 H 0 0 0 0 0 0 -0.4072 1.0798 0.7289 H 0 0 0 0 0 0 1.8107 -0.0940 -1.6377 H 0 0 0 0 0 0 2.6345 1.4007 -1.9746 H 0 0 0 0 0 0 4.7155 0.5894 -0.9461 H 0 0 0 0 0 0 4.1572 -0.5523 -2.1455 H 0 0 0 0 0 0 4.2975 0.0787 1.5542 H 0 0 0 0 0 0 3.4453 -1.3882 1.9833 H 0 0 0 0 0 0 1.9739 0.6110 2.0874 H 0 0 0 0 0 0 1.3651 -0.6123 0.9970 H 0 0 0 0 0 0 5.9698 -1.2923 0.1251 H 0 0 0 0 0 0 3.6114 -4.3117 0.3100 H 0 0 0 0 0 0 3.6656 -5.8678 2.2125 H 0 0 0 0 0 0 5.2534 -5.5097 4.0869 H 0 0 0 0 0 0 6.8097 -3.5749 4.0486 H 0 0 0 0 0 0 6.7862 -1.9922 2.1556 H 0 0 0 0 0 0 3.5130 -3.5365 -1.7530 H 0 0 0 0 0 0 4.0812 -4.5149 -3.9377 H 0 0 0 0 0 0 6.3499 -4.2155 -4.8986 H 0 0 0 0 0 0 8.0715 -2.9307 -3.6528 H 0 0 0 0 0 0 7.5414 -1.9401 -1.4541 H 0 0 0 0 0 0 -0.7058 6.5919 0.1153 H 0 0 0 0 0 0 3.9167 -1.1869 -0.1055 N 0 3 0 0 0 0 3.1777 -1.8246 -0.3540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 54 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 42 1 0 0 0 13 54 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02458230 > 50.2938 > 6.748e-05 > 1 > ZINC02458230-782 $$$$ ZINC02458261 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.2878 2.6098 7.7204 C 0 0 0 0 0 0 -6.8096 2.8614 6.3119 C 0 0 0 0 0 0 -5.9160 2.7207 5.2261 C 0 0 0 0 0 0 -6.3361 2.9360 3.8937 C 0 0 0 0 0 0 -7.6807 3.2970 3.6612 C 0 0 0 0 0 0 -8.5789 3.4411 4.7340 C 0 0 0 0 0 0 -8.1601 3.2273 6.0656 C 0 0 0 0 0 0 -9.1589 3.3961 7.1595 C 0 0 0 0 0 0 -10.3360 3.6992 6.9719 O 0 0 0 0 0 0 -5.4673 2.7957 2.8605 N 0 0 0 0 0 0 -5.8947 2.3309 1.5431 C 0 0 0 0 0 0 -4.8746 1.3648 0.9160 C 0 0 0 0 0 0 -3.0952 2.3378 2.3052 C 0 0 0 0 0 0 -4.1050 3.3215 2.9143 C 0 0 0 0 0 0 -2.4717 1.0660 0.2547 C 0 0 1 0 0 0 -2.3294 0.1791 0.8762 H 0 0 0 0 0 0 -2.8886 0.5676 -1.1461 C 0 0 0 0 0 0 -1.1372 1.7990 0.1700 C 0 0 0 0 0 0 -0.0511 1.3796 0.9680 C 0 0 0 0 0 0 1.1748 2.0687 0.9152 C 0 0 0 0 0 0 1.3451 3.1791 0.0670 C 0 0 0 0 0 0 0.2578 3.5952 -0.7390 C 0 0 0 0 0 0 -0.9723 2.9105 -0.6873 C 0 0 0 0 0 0 2.5782 3.7897 0.0852 O 0 0 0 0 0 0 2.8125 4.8670 -0.8110 C 0 0 0 0 0 0 -6.3905 3.5043 8.3363 H 0 0 0 0 0 0 -6.8349 1.7948 8.1960 H 0 0 0 0 0 0 -5.2324 2.3361 7.7161 H 0 0 0 0 0 0 -4.8989 2.4236 5.4308 H 0 0 0 0 0 0 -8.0451 3.4887 2.6633 H 0 0 0 0 0 0 -9.6025 3.7247 4.5281 H 0 0 0 0 0 0 -8.7765 3.2301 8.1659 H 0 0 0 0 0 0 -6.0512 3.1976 0.8980 H 0 0 0 0 0 0 -6.8579 1.8208 1.6123 H 0 0 0 0 0 0 -5.2112 1.1545 -0.0987 H 0 0 0 0 0 0 -4.8856 0.4171 1.4579 H 0 0 0 0 0 0 -3.0125 1.4550 2.9419 H 0 0 0 0 0 0 -2.1174 2.8205 2.3133 H 0 0 0 0 0 0 -4.0825 4.2671 2.3693 H 0 0 0 0 0 0 -3.8063 3.5707 3.9334 H 0 0 0 0 0 0 -3.7245 -0.1312 -1.1116 H 0 0 0 0 0 0 -3.1544 1.3831 -1.8194 H 0 0 0 0 0 0 -2.0657 0.0227 -1.6128 H 0 0 0 0 0 0 -0.1372 0.5270 1.6271 H 0 0 0 0 0 0 2.0043 1.7422 1.5274 H 0 0 0 0 0 0 0.3486 4.4379 -1.4086 H 0 0 0 0 0 0 -1.7759 3.2522 -1.3234 H 0 0 0 0 0 0 2.6862 4.5577 -1.8494 H 0 0 0 0 0 0 2.1539 5.7108 -0.6015 H 0 0 0 0 0 0 3.8390 5.2148 -0.6944 H 0 0 0 0 0 0 -3.4943 1.9264 0.9275 N 0 3 0 0 0 0 -3.5383 2.7845 0.3990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 51 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02458261 > 15_S_51_18_17_16 > 58.19 > 6.37163e-05 > 1 > 15_S_51_18_17_16 > 15_S_51_18_17_16 > ZINC02458261-783 $$$$ ZINC02458262 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.8436 5.2778 -1.0169 C 0 0 0 0 0 0 -2.3313 3.9513 -1.5622 C 0 0 0 0 0 0 -1.2455 3.3269 -0.9077 C 0 0 0 0 0 0 -0.7239 2.0933 -1.3596 C 0 0 0 0 0 0 -1.3136 1.4855 -2.4888 C 0 0 0 0 0 0 -2.3938 2.0982 -3.1491 C 0 0 0 0 0 0 -2.9150 3.3313 -2.6994 C 0 0 0 0 0 0 -4.0606 3.9306 -3.4417 C 0 0 0 0 0 0 -4.5914 3.4082 -4.4205 O 0 0 0 0 0 0 0.3183 1.5039 -0.7205 N 0 0 0 0 0 0 1.4895 2.2690 -0.2872 C 0 0 0 0 0 0 1.9968 1.8066 1.0875 C 0 0 0 0 0 0 0.9777 -0.4067 0.7300 C 0 0 0 0 0 0 0.4475 0.0479 -0.6405 C 0 0 0 0 0 0 2.9106 -0.2081 2.2930 C 0 0 2 0 0 0 2.9043 -1.2969 2.2079 H 0 0 0 0 0 0 2.2072 0.1196 3.6287 C 0 0 0 0 0 0 4.3845 0.1837 2.2513 C 0 0 0 0 0 0 5.2868 -0.6010 1.4990 C 0 0 0 0 0 0 6.6497 -0.2533 1.4219 C 0 0 0 0 0 0 7.1371 0.8903 2.0989 C 0 0 0 0 0 0 6.2362 1.6670 2.8509 C 0 0 0 0 0 0 4.8744 1.3213 2.9328 C 0 0 0 0 0 0 8.4481 1.3081 2.0767 O 0 0 0 0 0 0 9.3999 0.5108 1.3861 C 0 0 0 0 0 0 -2.7552 6.0644 -1.7674 H 0 0 0 0 0 0 -3.8900 5.1959 -0.7197 H 0 0 0 0 0 0 -2.2793 5.5980 -0.1405 H 0 0 0 0 0 0 -0.8277 3.8026 -0.0338 H 0 0 0 0 0 0 -0.9405 0.5516 -2.8814 H 0 0 0 0 0 0 -2.8232 1.6137 -4.0160 H 0 0 0 0 0 0 -4.4130 4.8868 -3.0567 H 0 0 0 0 0 0 2.2732 2.1426 -1.0365 H 0 0 0 0 0 0 1.2880 3.3407 -0.2617 H 0 0 0 0 0 0 1.2698 2.0851 1.8520 H 0 0 0 0 0 0 2.9199 2.3389 1.3177 H 0 0 0 0 0 0 0.2098 -0.2417 1.4878 H 0 0 0 0 0 0 1.1672 -1.4810 0.7019 H 0 0 0 0 0 0 -0.5188 -0.4301 -0.8156 H 0 0 0 0 0 0 1.1082 -0.2909 -1.4407 H 0 0 0 0 0 0 1.1904 -0.2725 3.6576 H 0 0 0 0 0 0 2.7427 -0.3382 4.4623 H 0 0 0 0 0 0 2.1494 1.1878 3.8352 H 0 0 0 0 0 0 4.9534 -1.4868 0.9768 H 0 0 0 0 0 0 7.3078 -0.8814 0.8395 H 0 0 0 0 0 0 6.6046 2.5376 3.3761 H 0 0 0 0 0 0 4.2288 1.9490 3.5291 H 0 0 0 0 0 0 9.4525 -0.4971 1.8000 H 0 0 0 0 0 0 9.1746 0.4537 0.3204 H 0 0 0 0 0 0 10.3877 0.9601 1.4893 H 0 0 0 0 0 0 2.2110 0.3352 1.0956 N 0 3 0 0 0 0 2.8481 0.1716 0.3294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 51 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02458262 > 15_R_51_18_17_16 > 57.7288 > 9.54957e-05 > 1 > 15_R_51_18_17_16 > 15_R_51_18_17_16 > ZINC02458262-784 $$$$ ZINC02458293 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.4548 6.1906 5.0898 C 0 0 0 0 0 0 3.9679 6.2829 4.9739 C 0 0 0 0 0 0 4.6785 6.9341 6.0025 C 0 0 0 0 0 0 6.0807 7.0926 5.9430 C 0 0 0 0 0 0 6.7852 6.5851 4.8195 C 0 0 0 0 0 0 6.0724 5.9298 3.7922 C 0 0 0 0 0 0 4.6721 5.7646 3.8598 C 0 0 0 0 0 0 4.0314 5.1144 2.8621 N 0 0 0 0 0 0 4.2475 5.4729 1.4665 C 0 0 0 0 0 0 2.9737 5.2683 0.6293 C 0 0 0 0 0 0 2.1706 3.6023 2.2569 C 0 0 0 0 0 0 3.4461 3.7989 3.0899 C 0 0 0 0 0 0 1.2102 3.6106 -0.0415 C 0 0 1 0 0 0 0.3799 4.2105 0.3376 H 0 0 0 0 0 0 1.3899 3.9852 -1.5287 C 0 0 0 0 0 0 0.8243 2.1412 0.0808 C 0 0 0 0 0 0 -0.3690 1.7783 0.7452 C 0 0 0 0 0 0 -0.7190 0.4217 0.8849 C 0 0 0 0 0 0 0.1183 -0.5802 0.3605 C 0 0 0 0 0 0 1.3048 -0.2265 -0.3081 C 0 0 0 0 0 0 1.6584 1.1291 -0.4492 C 0 0 0 0 0 0 8.2962 6.7199 4.6855 C 0 0 0 0 0 0 6.7641 7.7932 7.0676 C 0 0 0 0 0 0 6.1796 8.2464 8.0504 O 0 0 0 0 0 0 2.1611 5.2213 5.4910 H 0 0 0 0 0 0 2.0693 6.9599 5.7598 H 0 0 0 0 0 0 1.9767 6.3349 4.1216 H 0 0 0 0 0 0 4.1377 7.3273 6.8533 H 0 0 0 0 0 0 6.6167 5.5343 2.9477 H 0 0 0 0 0 0 5.0676 4.8722 1.0689 H 0 0 0 0 0 0 4.5674 6.5154 1.3977 H 0 0 0 0 0 0 3.2378 5.4542 -0.4112 H 0 0 0 0 0 0 2.2273 6.0149 0.9075 H 0 0 0 0 0 0 1.3796 4.2490 2.6406 H 0 0 0 0 0 0 1.8322 2.5763 2.4053 H 0 0 0 0 0 0 4.1874 3.0398 2.8334 H 0 0 0 0 0 0 3.2283 3.6522 4.1494 H 0 0 0 0 0 0 2.2630 3.5106 -1.9777 H 0 0 0 0 0 0 0.5201 3.6651 -2.1056 H 0 0 0 0 0 0 1.4693 5.0612 -1.6840 H 0 0 0 0 0 0 -1.0326 2.5294 1.1510 H 0 0 0 0 0 0 -1.6350 0.1448 1.3893 H 0 0 0 0 0 0 -0.1553 -1.6216 0.4632 H 0 0 0 0 0 0 1.9381 -1.0013 -0.7189 H 0 0 0 0 0 0 2.5699 1.3705 -0.9768 H 0 0 0 0 0 0 8.8039 6.2194 5.5110 H 0 0 0 0 0 0 8.6590 6.2725 3.7596 H 0 0 0 0 0 0 8.5921 7.7697 4.6791 H 0 0 0 0 0 0 7.8450 7.8846 6.9677 H 0 0 0 0 0 0 2.4028 3.9029 0.8129 N 0 3 0 0 0 0 3.1234 3.2587 0.5245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 50 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 50 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02458293 > 13_S_50_16_15_14 > 53.846 > 7.54428e-05 > 1 > 13_S_50_16_15_14 > 13_S_50_16_15_14 > ZINC02458293-785 $$$$ ZINC02458294 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.6922 3.5149 3.1625 C 0 0 0 0 0 0 3.1375 3.3533 2.7196 C 0 0 0 0 0 0 4.1513 3.8928 3.5369 C 0 0 0 0 0 0 5.5175 3.7466 3.2094 C 0 0 0 0 0 0 5.8724 3.0381 2.0312 C 0 0 0 0 0 0 4.8556 2.5018 1.2118 C 0 0 0 0 0 0 3.4908 2.6584 1.5372 C 0 0 0 0 0 0 2.5490 2.1442 0.7143 N 0 0 0 0 0 0 1.6912 3.0226 -0.0716 C 0 0 0 0 0 0 0.2886 2.4222 -0.2494 C 0 0 0 0 0 0 1.2126 0.1614 0.0740 C 0 0 0 0 0 0 2.6164 0.7612 0.2607 C 0 0 0 0 0 0 -1.0034 0.4570 -1.0706 C 0 0 2 0 0 0 -1.5772 0.4812 -0.1415 H 0 0 0 0 0 0 -0.9816 -1.0124 -1.5446 C 0 0 0 0 0 0 -1.7282 1.3223 -2.0948 C 0 0 0 0 0 0 -1.2816 1.3810 -3.4357 C 0 0 0 0 0 0 -1.9433 2.2033 -4.3676 C 0 0 0 0 0 0 -3.0537 2.9701 -3.9684 C 0 0 0 0 0 0 -3.5069 2.9118 -2.6376 C 0 0 0 0 0 0 -2.8481 2.0902 -1.7032 C 0 0 0 0 0 0 7.3236 2.8391 1.6147 C 0 0 0 0 0 0 6.5339 4.3432 4.1223 C 0 0 0 0 0 0 6.2562 4.9579 5.1508 O 0 0 0 0 0 0 1.1141 2.6153 2.9542 H 0 0 0 0 0 0 1.6334 3.6968 4.2363 H 0 0 0 0 0 0 1.2296 4.3608 2.6552 H 0 0 0 0 0 0 3.8780 4.4249 4.4386 H 0 0 0 0 0 0 5.1327 1.9763 0.3101 H 0 0 0 0 0 0 2.1596 3.1863 -1.0439 H 0 0 0 0 0 0 1.6210 4.0084 0.3917 H 0 0 0 0 0 0 -0.2728 3.0810 -0.9127 H 0 0 0 0 0 0 -0.2351 2.4257 0.7082 H 0 0 0 0 0 0 0.7397 0.0226 1.0481 H 0 0 0 0 0 0 1.3400 -0.8289 -0.3623 H 0 0 0 0 0 0 3.1775 0.1624 0.9821 H 0 0 0 0 0 0 3.1773 0.7218 -0.6748 H 0 0 0 0 0 0 -1.9873 -1.3336 -1.8222 H 0 0 0 0 0 0 -0.3463 -1.1613 -2.4183 H 0 0 0 0 0 0 -0.6552 -1.7003 -0.7646 H 0 0 0 0 0 0 -0.4387 0.7956 -3.7739 H 0 0 0 0 0 0 -1.6072 2.2441 -5.3949 H 0 0 0 0 0 0 -3.5648 3.5971 -4.6865 H 0 0 0 0 0 0 -4.3670 3.4956 -2.3384 H 0 0 0 0 0 0 -3.2199 2.0578 -0.6883 H 0 0 0 0 0 0 7.8741 2.2902 2.3798 H 0 0 0 0 0 0 7.4012 2.2723 0.6864 H 0 0 0 0 0 0 7.8148 3.7995 1.4531 H 0 0 0 0 0 0 7.5701 4.2000 3.8183 H 0 0 0 0 0 0 0.3484 1.0274 -0.7789 N 0 3 0 0 0 0 0.8215 1.1048 -1.6664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 50 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 50 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02458294 > 13_R_50_16_15_14 > 53.846 > 5.69264e-05 > 1 > 13_R_50_16_15_14 > 13_R_50_16_15_14 > ZINC02458294-786 $$$$ ZINC02458352 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.9728 4.9785 3.0000 C 0 0 0 0 0 0 6.0890 5.7617 3.9574 C 0 0 0 0 0 0 6.7088 6.5295 4.9661 C 0 0 0 0 0 0 5.9354 7.2598 5.8897 C 0 0 0 0 0 0 4.5295 7.2210 5.7990 C 0 0 0 0 0 0 3.8939 6.4635 4.7940 C 0 0 0 0 0 0 4.6731 5.7281 3.8652 C 0 0 0 0 0 0 4.0624 5.0018 2.9032 N 0 0 0 0 0 0 4.0737 5.4259 1.5103 C 0 0 0 0 0 0 2.7162 5.1785 0.8325 C 0 0 0 0 0 0 2.1867 3.4407 2.4948 C 0 0 0 0 0 0 3.5386 3.6728 3.1872 C 0 0 0 0 0 0 0.9800 3.4373 0.3156 C 0 0 1 0 0 0 0.1646 3.9779 0.8012 H 0 0 0 0 0 0 0.9704 3.8548 -1.1710 C 0 0 0 0 0 0 0.6948 1.9450 0.4368 C 0 0 0 0 0 0 -0.3960 1.4962 1.2151 C 0 0 0 0 0 0 -0.6503 0.1183 1.3526 C 0 0 0 0 0 0 0.1808 -0.8194 0.7124 C 0 0 0 0 0 0 1.2649 -0.3801 -0.0698 C 0 0 0 0 0 0 1.5225 0.9971 -0.2091 C 0 0 0 0 0 0 2.3754 6.4690 4.7345 C 0 0 0 0 0 0 6.5988 8.0604 6.9472 C 0 0 0 0 0 0 5.9910 8.7249 7.7846 O 0 0 0 0 0 0 7.0063 5.4705 2.0284 H 0 0 0 0 0 0 7.9945 4.9056 3.3740 H 0 0 0 0 0 0 6.6007 3.9630 2.8677 H 0 0 0 0 0 0 7.7875 6.5554 5.0348 H 0 0 0 0 0 0 3.9382 7.7830 6.5097 H 0 0 0 0 0 0 4.8624 4.8858 0.9841 H 0 0 0 0 0 0 4.3328 6.4855 1.4480 H 0 0 0 0 0 0 2.8398 5.4060 -0.2257 H 0 0 0 0 0 0 1.9746 5.8772 1.2241 H 0 0 0 0 0 0 1.4185 4.0466 2.9783 H 0 0 0 0 0 0 1.9064 2.3993 2.6567 H 0 0 0 0 0 0 4.2680 2.9311 2.8572 H 0 0 0 0 0 0 3.4335 3.5342 4.2657 H 0 0 0 0 0 0 0.9686 4.9368 -1.3033 H 0 0 0 0 0 0 1.8140 3.4445 -1.7268 H 0 0 0 0 0 0 0.0618 3.4949 -1.6574 H 0 0 0 0 0 0 -1.0534 2.1967 1.7116 H 0 0 0 0 0 0 -1.4882 -0.2245 1.9447 H 0 0 0 0 0 0 -0.0197 -1.8775 0.8140 H 0 0 0 0 0 0 1.8928 -1.1061 -0.5686 H 0 0 0 0 0 0 2.3554 1.3047 -0.8248 H 0 0 0 0 0 0 1.9822 5.5019 5.0455 H 0 0 0 0 0 0 1.9564 7.2289 5.3952 H 0 0 0 0 0 0 2.0302 6.6846 3.7241 H 0 0 0 0 0 0 7.6881 8.0181 6.9299 H 0 0 0 0 0 0 2.2421 3.7802 1.0419 N 0 3 0 0 0 0 2.9603 3.1831 0.6610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 50 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 50 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02458352 > 13_S_50_16_15_14 > 44.2825 > 5.26299e-05 > 1 > 13_S_50_16_15_14 > 13_S_50_16_15_14 > ZINC02458352-787 $$$$ ZINC02458354 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.6108 -1.3549 -5.4392 C 0 0 0 0 0 0 -4.5909 -1.9407 -4.4352 C 0 0 0 0 0 0 -5.6849 -2.6862 -4.9234 C 0 0 0 0 0 0 -6.6316 -3.2362 -4.0369 C 0 0 0 0 0 0 -6.4776 -3.0388 -2.6500 C 0 0 0 0 0 0 -5.3871 -2.3016 -2.1447 C 0 0 0 0 0 0 -4.4356 -1.7469 -3.0378 C 0 0 0 0 0 0 -3.3922 -1.0386 -2.5521 N 0 0 0 0 0 0 -2.0382 -1.5749 -2.5682 C 0 0 0 0 0 0 -1.2898 -1.2397 -1.2700 C 0 0 0 0 0 0 -2.7687 0.6921 -0.8893 C 0 0 0 0 0 0 -3.5467 0.3593 -2.1739 C 0 0 0 0 0 0 -0.5148 0.6000 0.2189 C 0 0 2 0 0 0 -0.8508 0.0038 1.0701 H 0 0 0 0 0 0 -0.6392 2.0819 0.6349 C 0 0 0 0 0 0 0.9457 0.2577 -0.0505 C 0 0 0 0 0 0 1.6856 0.9680 -1.0245 C 0 0 0 0 0 0 3.0271 0.6270 -1.2832 C 0 0 0 0 0 0 3.6379 -0.4223 -0.5719 C 0 0 0 0 0 0 2.9094 -1.1291 0.4026 C 0 0 0 0 0 0 1.5682 -0.7904 0.6644 C 0 0 0 0 0 0 -5.2618 -2.1345 -0.6394 C 0 0 0 0 0 0 -7.7789 -4.0152 -4.5627 C 0 0 0 0 0 0 -8.6430 -4.5245 -3.8514 O 0 0 0 0 0 0 -2.6864 -1.9316 -5.4453 H 0 0 0 0 0 0 -4.0218 -1.3702 -6.4490 H 0 0 0 0 0 0 -3.3774 -0.3184 -5.1976 H 0 0 0 0 0 0 -5.8015 -2.8344 -5.9880 H 0 0 0 0 0 0 -7.2057 -3.4633 -1.9716 H 0 0 0 0 0 0 -1.5042 -1.1681 -3.4284 H 0 0 0 0 0 0 -2.0699 -2.6578 -2.7096 H 0 0 0 0 0 0 -0.2609 -1.5829 -1.3822 H 0 0 0 0 0 0 -1.7179 -1.8088 -0.4429 H 0 0 0 0 0 0 -3.2622 0.2360 -0.0292 H 0 0 0 0 0 0 -2.8234 1.7714 -0.7513 H 0 0 0 0 0 0 -3.2000 0.9817 -3.0005 H 0 0 0 0 0 0 -4.6048 0.5963 -2.0411 H 0 0 0 0 0 0 -0.4197 2.7669 -0.1846 H 0 0 0 0 0 0 -1.6261 2.3259 1.0282 H 0 0 0 0 0 0 0.0649 2.3082 1.4378 H 0 0 0 0 0 0 1.2469 1.7855 -1.5784 H 0 0 0 0 0 0 3.5964 1.1739 -2.0226 H 0 0 0 0 0 0 4.6702 -0.6796 -0.7672 H 0 0 0 0 0 0 3.3868 -1.9283 0.9536 H 0 0 0 0 0 0 1.0321 -1.3442 1.4228 H 0 0 0 0 0 0 -5.4765 -1.1054 -0.3544 H 0 0 0 0 0 0 -5.9622 -2.7816 -0.1101 H 0 0 0 0 0 0 -4.2579 -2.3937 -0.3055 H 0 0 0 0 0 0 -7.8031 -4.1069 -5.6488 H 0 0 0 0 0 0 -1.3562 0.2187 -0.9576 N 0 3 0 0 0 0 -0.9484 0.6768 -1.7584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 50 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 50 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02458354 > 13_R_50_16_15_14 > 44.2659 > 9.91054e-05 > 1 > 13_R_50_16_15_14 > 13_R_50_16_15_14 > ZINC02458354-788 $$$$ ZINC02458374 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.8093 -1.6146 3.1401 C 0 0 0 0 0 0 -4.8739 -2.3941 4.0504 C 0 0 0 0 0 0 -5.4402 -3.2198 5.0448 C 0 0 0 0 0 0 -4.6180 -3.9496 5.9256 C 0 0 0 0 0 0 -3.2172 -3.8518 5.8063 C 0 0 0 0 0 0 -2.6346 -3.0358 4.8150 C 0 0 0 0 0 0 -3.4629 -2.3010 3.9292 C 0 0 0 0 0 0 -2.9033 -1.5187 2.9800 N 0 0 0 0 0 0 -2.9303 -1.8953 1.5738 C 0 0 0 0 0 0 -1.5986 -1.5735 0.8765 C 0 0 0 0 0 0 -1.0970 0.1260 2.5861 C 0 0 0 0 0 0 -2.4229 -0.1814 3.2993 C 0 0 0 0 0 0 0.0600 0.2470 0.3823 C 0 0 1 0 0 0 0.9034 -0.2870 0.8257 H 0 0 0 0 0 0 0.0453 -0.1109 -1.1198 C 0 0 0 0 0 0 0.3055 1.7417 0.5577 C 0 0 0 0 0 0 -0.5479 2.6934 -0.0453 C 0 0 0 0 0 0 -0.3256 4.0716 0.1433 C 0 0 0 0 0 0 0.7554 4.5218 0.9395 C 0 0 0 0 0 0 1.6036 3.5682 1.5334 C 0 0 0 0 0 0 1.3875 2.1905 1.3452 C 0 0 0 0 0 0 1.0446 5.8452 1.1818 O 0 0 0 0 0 0 0.2562 6.8381 0.5407 C 0 0 0 0 0 0 -1.1188 -2.9789 4.7231 C 0 0 0 0 0 0 -5.2254 -4.8116 6.9686 C 0 0 0 0 0 0 -4.5732 -5.4799 7.7686 O 0 0 0 0 0 0 -5.8459 -2.0743 2.1530 H 0 0 0 0 0 0 -6.8242 -1.5950 3.5385 H 0 0 0 0 0 0 -5.4801 -0.5812 3.0353 H 0 0 0 0 0 0 -6.5152 -3.2910 5.1357 H 0 0 0 0 0 0 -2.5883 -4.4135 6.4842 H 0 0 0 0 0 0 -3.7503 -1.3682 1.0836 H 0 0 0 0 0 0 -3.1509 -2.9613 1.4802 H 0 0 0 0 0 0 -1.7371 -1.7704 -0.1859 H 0 0 0 0 0 0 -0.8228 -2.2562 1.2283 H 0 0 0 0 0 0 -0.2955 -0.4657 3.0316 H 0 0 0 0 0 0 -0.8533 1.1713 2.7786 H 0 0 0 0 0 0 -3.1870 0.5428 3.0119 H 0 0 0 0 0 0 -2.2980 -0.0762 4.3794 H 0 0 0 0 0 0 0.0787 -1.1861 -1.2957 H 0 0 0 0 0 0 -0.8250 0.2923 -1.6384 H 0 0 0 0 0 0 0.9293 0.2976 -1.6132 H 0 0 0 0 0 0 -1.3775 2.3885 -0.6666 H 0 0 0 0 0 0 -0.9957 4.7702 -0.3360 H 0 0 0 0 0 0 2.4349 3.9068 2.1366 H 0 0 0 0 0 0 2.0672 1.4919 1.8128 H 0 0 0 0 0 0 0.6325 7.8251 0.8101 H 0 0 0 0 0 0 0.3097 6.7512 -0.5454 H 0 0 0 0 0 0 -0.7862 6.7861 0.8576 H 0 0 0 0 0 0 -0.7566 -2.0085 5.0603 H 0 0 0 0 0 0 -0.6557 -3.7442 5.3470 H 0 0 0 0 0 0 -0.7883 -3.1451 3.6985 H 0 0 0 0 0 0 -6.3156 -4.8115 6.9765 H 0 0 0 0 0 0 -1.1725 -0.1658 1.1236 N 0 3 0 0 0 0 -1.9215 0.4152 0.7791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 54 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 54 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02458374 > 13_S_54_16_15_14 > 45.5921 > 6.54066e-05 > 1 > 13_S_54_16_15_14 > 13_S_54_16_15_14 > ZINC02458374-789 $$$$ ZINC02458376 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.4676 1.7356 0.0931 C 0 0 0 0 0 0 0.9842 1.9788 -0.1305 C 0 0 0 0 0 0 0.1227 0.8642 -0.1904 C 0 0 0 0 0 0 -1.2587 1.0338 -0.4115 C 0 0 0 0 0 0 -1.7796 2.3330 -0.5704 C 0 0 0 0 0 0 -0.9328 3.4600 -0.5073 C 0 0 0 0 0 0 0.4588 3.2863 -0.2888 C 0 0 0 0 0 0 1.2852 4.3539 -0.2287 N 0 0 0 0 0 0 1.7112 4.9006 1.0521 C 0 0 0 0 0 0 3.1908 5.3207 1.0292 C 0 0 0 0 0 0 3.1117 5.5111 -1.4244 C 0 0 0 0 0 0 1.6280 5.1157 -1.4217 C 0 0 0 0 0 0 4.9062 6.7059 -0.1759 C 0 0 2 0 0 0 5.5688 5.8642 -0.3894 H 0 0 0 0 0 0 5.3797 7.3179 1.1605 C 0 0 0 0 0 0 5.0629 7.7252 -1.2990 C 0 0 0 0 0 0 4.4362 8.9899 -1.2243 C 0 0 0 0 0 0 4.5684 9.9149 -2.2785 C 0 0 0 0 0 0 5.3305 9.5901 -3.4269 C 0 0 0 0 0 0 5.9551 8.3302 -3.4924 C 0 0 0 0 0 0 5.8288 7.4042 -2.4403 C 0 0 0 0 0 0 5.5095 10.4276 -4.5040 O 0 0 0 0 0 0 4.9583 11.7355 -4.4425 C 0 0 0 0 0 0 -1.5529 4.8389 -0.6672 C 0 0 0 0 0 0 -2.1598 -0.1424 -0.4767 C 0 0 0 0 0 0 -1.7782 -1.3041 -0.3468 O 0 0 0 0 0 0 3.0617 2.2787 -0.6407 H 0 0 0 0 0 0 2.7566 2.0573 1.0929 H 0 0 0 0 0 0 2.7135 0.6774 -0.0022 H 0 0 0 0 0 0 0.5200 -0.1349 -0.0699 H 0 0 0 0 0 0 -2.8394 2.4663 -0.7384 H 0 0 0 0 0 0 1.0766 5.7555 1.2916 H 0 0 0 0 0 0 1.5434 4.1689 1.8457 H 0 0 0 0 0 0 3.8268 4.4339 1.0114 H 0 0 0 0 0 0 3.3923 5.8370 1.9672 H 0 0 0 0 0 0 3.7274 4.6225 -1.5751 H 0 0 0 0 0 0 3.2808 6.1551 -2.2879 H 0 0 0 0 0 0 1.3982 4.5296 -2.3146 H 0 0 0 0 0 0 0.9991 6.0061 -1.4683 H 0 0 0 0 0 0 4.7186 8.1080 1.5175 H 0 0 0 0 0 0 5.4790 6.5738 1.9508 H 0 0 0 0 0 0 6.3712 7.7593 1.0425 H 0 0 0 0 0 0 3.8543 9.2771 -0.3606 H 0 0 0 0 0 0 4.0790 10.8733 -2.1852 H 0 0 0 0 0 0 6.5442 8.0798 -4.3641 H 0 0 0 0 0 0 6.3312 6.4509 -2.5275 H 0 0 0 0 0 0 3.8701 11.7073 -4.3740 H 0 0 0 0 0 0 5.3601 12.2993 -3.5995 H 0 0 0 0 0 0 5.2161 12.2773 -5.3526 H 0 0 0 0 0 0 -1.3310 5.2405 -1.6554 H 0 0 0 0 0 0 -2.6370 4.8007 -0.5568 H 0 0 0 0 0 0 -1.1723 5.5278 0.0863 H 0 0 0 0 0 0 -3.2081 0.1004 -0.6519 H 0 0 0 0 0 0 3.5060 6.1794 -0.1487 N 0 3 0 0 0 0 2.9004 6.9826 -0.0757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 54 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 54 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02458376 > 13_R_54_16_15_14 > 45.5766 > 8.39142e-05 > 1 > 13_R_54_16_15_14 > 13_R_54_16_15_14 > ZINC02458376-790 $$$$ ZINC02459149 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.8504 -0.3079 -3.4128 C 0 0 0 0 0 0 -1.1728 1.0723 -3.4086 C 0 0 0 0 0 0 0.9783 2.1471 -2.8029 C 0 0 0 0 0 0 1.9444 1.5992 -3.8653 C 0 0 0 0 0 0 -0.5555 1.3555 -1.0281 C 0 0 0 0 0 0 0.3894 0.7364 0.0242 C 0 0 0 0 0 0 -0.1546 0.8869 1.3727 N 0 0 0 0 0 0 -1.1585 0.0488 1.7958 C 0 0 0 0 0 0 -1.6784 -0.8004 1.0722 O 0 0 0 0 0 0 -1.6045 0.2780 3.2103 C 0 0 0 0 0 0 -2.5965 -0.4247 3.9350 C 0 0 0 0 0 0 -2.8964 -0.0627 5.2804 C 0 0 0 0 0 0 -2.2194 1.0059 5.9336 C 0 0 0 0 0 0 -1.2263 1.7256 5.2358 C 0 0 0 0 0 0 -1.0068 1.2966 3.9372 C 0 0 0 0 0 0 0.0245 2.1160 3.3440 C 0 0 0 0 0 0 0.4225 1.9243 2.1256 N 0 0 0 0 0 0 0.4376 3.0885 4.3582 C 0 0 0 0 0 0 -0.3273 2.8493 5.5150 C 0 0 0 0 0 0 -0.1504 3.6344 6.6675 C 0 0 0 0 0 0 0.8148 4.6666 6.6310 C 0 0 0 0 0 0 1.5830 4.9023 5.4640 C 0 0 0 0 0 0 1.4011 4.1101 4.3078 C 0 0 0 0 0 0 -2.6340 -0.3448 -4.1714 H 0 0 0 0 0 0 -1.1431 -1.1049 -3.6467 H 0 0 0 0 0 0 -2.3238 -0.5501 -2.4604 H 0 0 0 0 0 0 -1.9061 1.8593 -3.2201 H 0 0 0 0 0 0 -0.7961 1.2543 -4.4160 H 0 0 0 0 0 0 0.5087 3.0697 -3.1505 H 0 0 0 0 0 0 1.5738 2.4287 -1.9331 H 0 0 0 0 0 0 1.4463 1.3631 -4.8060 H 0 0 0 0 0 0 2.7156 2.3369 -4.0943 H 0 0 0 0 0 0 2.4565 0.6995 -3.5210 H 0 0 0 0 0 0 -1.5412 0.9026 -0.9195 H 0 0 0 0 0 0 -0.7018 2.4194 -0.8304 H 0 0 0 0 0 0 0.5486 -0.3246 -0.1815 H 0 0 0 0 0 0 1.3789 1.1940 -0.0175 H 0 0 0 0 0 0 -3.1264 -1.2405 3.4630 H 0 0 0 0 0 0 -3.6562 -0.6124 5.8187 H 0 0 0 0 0 0 -2.4629 1.2641 6.9542 H 0 0 0 0 0 0 -0.7355 3.4532 7.5577 H 0 0 0 0 0 0 0.9695 5.2827 7.5059 H 0 0 0 0 0 0 2.3168 5.6960 5.4603 H 0 0 0 0 0 0 1.9845 4.2820 3.4154 H 0 0 0 0 0 0 -0.0629 1.1538 -2.4184 N 0 3 0 0 0 0 0.3844 0.2471 -2.4284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02459149 > 88.0678 > 6.75428e-05 > 1 > ZINC02459149-791 $$$$ ZINC02459556 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.3738 -0.7309 3.4835 C 0 0 0 0 0 0 5.3623 0.7859 3.7071 C 0 0 0 0 0 0 4.2887 1.4961 2.8710 C 0 0 0 0 0 0 4.2798 3.0150 3.0953 C 0 0 0 0 0 0 3.2468 3.6403 2.2849 N 0 0 0 0 0 0 3.0200 4.9586 2.2266 C 0 0 0 0 0 0 3.6959 5.7524 2.8783 O 0 0 0 0 0 0 1.9205 5.3137 1.3273 C 0 0 0 0 0 0 1.0949 6.3542 1.4827 C 0 0 0 0 0 0 0.2310 6.4975 0.4100 N 0 0 0 0 0 0 0.5443 5.4184 -0.5036 O 0 0 0 0 0 0 1.6680 4.6923 -0.0148 C 0 0 2 0 0 0 2.5255 4.8962 -0.6581 H 0 0 0 0 0 0 1.3880 3.2066 0.0003 C 0 0 0 0 0 0 2.2289 2.1580 -0.4749 C 0 0 0 0 0 0 1.5796 0.9845 -0.2160 C 0 0 0 0 0 0 0.3895 1.2229 0.3934 O 0 0 0 0 0 0 0.2863 2.5744 0.5097 C 0 0 0 0 0 0 0.9098 7.2259 2.6598 C 0 0 0 0 0 0 0.8452 6.6923 3.9659 C 0 0 0 0 0 0 0.6526 7.5457 5.0699 C 0 0 0 0 0 0 0.5197 8.9340 4.8739 C 0 0 0 0 0 0 0.5801 9.4696 3.5728 C 0 0 0 0 0 0 0.7735 8.6173 2.4680 C 0 0 0 0 0 0 6.1446 -1.2074 4.0901 H 0 0 0 0 0 0 4.4168 -1.1783 3.7542 H 0 0 0 0 0 0 5.5757 -0.9761 2.4403 H 0 0 0 0 0 0 6.3450 1.1927 3.4642 H 0 0 0 0 0 0 5.1982 0.9920 4.7658 H 0 0 0 0 0 0 3.3084 1.0849 3.1175 H 0 0 0 0 0 0 4.4567 1.2847 1.8139 H 0 0 0 0 0 0 5.2503 3.4435 2.8376 H 0 0 0 0 0 0 4.0992 3.2453 4.1470 H 0 0 0 0 0 0 2.6548 3.0399 1.7257 H 0 0 0 0 0 0 -0.7565 6.4700 0.6269 H 0 0 0 0 0 0 3.1952 2.2517 -0.9499 H 0 0 0 0 0 0 1.8090 -0.0576 -0.3900 H 0 0 0 0 0 0 -0.6214 2.9283 0.9775 H 0 0 0 0 0 0 0.9456 5.6296 4.1294 H 0 0 0 0 0 0 0.6113 7.1346 6.0680 H 0 0 0 0 0 0 0.3764 9.5883 5.7217 H 0 0 0 0 0 0 0.4834 10.5349 3.4216 H 0 0 0 0 0 0 0.8266 9.0346 1.4726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02459556 > 12_R_11_8_14_13 > 33.8012 > 8.79978e-05 > 1 > 12_R_11_8_14_13 > 12_R_11_8_14_13 > ZINC02459556-792 $$$$ ZINC02459568 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.3606 -1.2911 4.1993 C 0 0 0 0 0 0 5.4035 -0.5578 3.4536 O 0 0 0 0 0 0 5.3983 0.8216 3.7784 C 0 0 0 0 0 0 4.3327 1.5146 2.9227 C 0 0 0 0 0 0 4.2513 3.0242 3.1900 C 0 0 0 0 0 0 3.2277 3.6380 2.3568 N 0 0 0 0 0 0 2.9866 4.9536 2.2943 C 0 0 0 0 0 0 3.6380 5.7522 2.9648 O 0 0 0 0 0 0 1.9082 5.2994 1.3652 C 0 0 0 0 0 0 1.0892 6.3503 1.4815 C 0 0 0 0 0 0 0.2472 6.4774 0.3897 N 0 0 0 0 0 0 0.5674 5.3757 -0.4939 O 0 0 0 0 0 0 1.6725 4.6482 0.0337 C 0 0 2 0 0 0 2.5441 4.8250 -0.5985 H 0 0 0 0 0 0 1.3726 3.1670 0.0806 C 0 0 0 0 0 0 2.2117 2.0953 -0.3440 C 0 0 0 0 0 0 1.5421 0.9374 -0.0675 C 0 0 0 0 0 0 0.3394 1.2073 0.5027 O 0 0 0 0 0 0 0.2503 2.5626 0.5783 C 0 0 0 0 0 0 0.8892 7.2498 2.6347 C 0 0 0 0 0 0 0.7844 6.7451 3.9496 C 0 0 0 0 0 0 0.5773 7.6246 5.0303 C 0 0 0 0 0 0 0.4700 9.0102 4.8018 C 0 0 0 0 0 0 0.5702 9.5169 3.4917 C 0 0 0 0 0 0 0.7780 8.6385 2.4102 C 0 0 0 0 0 0 6.3227 -2.3417 3.9114 H 0 0 0 0 0 0 7.3717 -0.9277 4.0108 H 0 0 0 0 0 0 6.1600 -1.2291 5.2697 H 0 0 0 0 0 0 6.3800 1.2570 3.5839 H 0 0 0 0 0 0 5.1781 0.9582 4.8385 H 0 0 0 0 0 0 3.3642 1.0516 3.1170 H 0 0 0 0 0 0 4.5543 1.3385 1.8694 H 0 0 0 0 0 0 5.2149 3.4958 2.9871 H 0 0 0 0 0 0 4.0191 3.2137 4.2396 H 0 0 0 0 0 0 2.6526 3.0309 1.7863 H 0 0 0 0 0 0 -0.7446 6.4637 0.5879 H 0 0 0 0 0 0 3.1912 2.1630 -0.7961 H 0 0 0 0 0 0 1.7641 -0.1121 -0.2036 H 0 0 0 0 0 0 -0.6644 2.9401 1.0128 H 0 0 0 0 0 0 0.8649 5.6848 4.1373 H 0 0 0 0 0 0 0.5051 7.2356 6.0354 H 0 0 0 0 0 0 0.3153 9.6844 5.6318 H 0 0 0 0 0 0 0.4928 10.5800 3.3158 H 0 0 0 0 0 0 0.8613 9.0334 1.4077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02459568 > 13_R_12_9_15_14 > 34.5297 > 0.000116887 > 1 > 13_R_12_9_15_14 > 13_R_12_9_15_14 > ZINC02459568-793 $$$$ ZINC02459585 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.3150 1.5164 0.1893 C 0 0 0 0 0 0 0.1014 1.9720 1.6378 C 0 0 0 0 0 0 -0.4386 3.4054 1.7244 C 0 0 0 0 0 0 -0.6433 3.8784 3.1716 C 0 0 0 0 0 0 -1.1751 5.2315 3.1797 N 0 0 0 0 0 0 -1.2503 6.0286 4.2525 C 0 0 0 0 0 0 -0.8863 5.6449 5.3623 O 0 0 0 0 0 0 -1.7915 7.3543 3.9437 C 0 0 0 0 0 0 -2.5422 8.0976 4.7635 C 0 0 0 0 0 0 -2.8186 9.3449 4.2287 N 0 0 0 0 0 0 -2.1934 9.3681 2.9223 O 0 0 0 0 0 0 -1.4363 8.1749 2.7371 C 0 0 2 0 0 0 -0.3767 8.4286 2.7989 H 0 0 0 0 0 0 -1.7384 7.5225 1.3946 C 0 0 0 0 0 0 -3.0711 7.3733 0.9620 C 0 0 0 0 0 0 -3.3493 6.6960 -0.2397 C 0 0 0 0 0 0 -2.2998 6.1530 -1.0060 C 0 0 0 0 0 0 -0.9559 6.2938 -0.5801 C 0 0 0 0 0 0 -0.6899 6.9947 0.6121 C 0 0 0 0 0 0 0.1305 5.7746 -1.2480 O 0 0 0 0 0 0 -0.1074 4.9164 -2.3537 C 0 0 0 0 0 0 1.2404 4.3949 -2.8544 C 0 0 0 0 0 0 -3.1987 7.7104 6.0278 C 0 0 0 0 0 0 -3.8785 6.4789 6.1555 C 0 0 0 0 0 0 -4.5089 6.1416 7.3692 C 0 0 0 0 0 0 -4.4667 7.0338 8.4581 C 0 0 0 0 0 0 -3.7929 8.2642 8.3335 C 0 0 0 0 0 0 -3.1613 8.6023 7.1206 C 0 0 0 0 0 0 0.6966 0.4955 0.1544 H 0 0 0 0 0 0 1.0342 2.1562 -0.3229 H 0 0 0 0 0 0 -0.6173 1.5417 -0.3756 H 0 0 0 0 0 0 -0.5892 1.2886 2.1336 H 0 0 0 0 0 0 1.0457 1.9027 2.1799 H 0 0 0 0 0 0 0.2534 4.0796 1.2168 H 0 0 0 0 0 0 -1.3828 3.4683 1.1811 H 0 0 0 0 0 0 -1.3355 3.2204 3.6994 H 0 0 0 0 0 0 0.3030 3.8507 3.7157 H 0 0 0 0 0 0 -1.4927 5.6123 2.2977 H 0 0 0 0 0 0 -3.7980 9.5771 4.1294 H 0 0 0 0 0 0 -3.8790 7.7756 1.5569 H 0 0 0 0 0 0 -4.3717 6.5863 -0.5716 H 0 0 0 0 0 0 -2.5520 5.6337 -1.9178 H 0 0 0 0 0 0 0.3345 7.0954 0.9416 H 0 0 0 0 0 0 -0.7379 4.0767 -2.0559 H 0 0 0 0 0 0 -0.6119 5.4584 -3.1549 H 0 0 0 0 0 0 1.8817 5.2171 -3.1726 H 0 0 0 0 0 0 1.7631 3.8478 -2.0700 H 0 0 0 0 0 0 1.1093 3.7234 -3.7028 H 0 0 0 0 0 0 -3.9183 5.7864 5.3278 H 0 0 0 0 0 0 -5.0212 5.1955 7.4654 H 0 0 0 0 0 0 -4.9467 6.7722 9.3900 H 0 0 0 0 0 0 -3.7553 8.9470 9.1698 H 0 0 0 0 0 0 -2.6390 9.5443 7.0332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC02459585 > 12_R_11_8_14_13 > 34.2913 > 4.94553e-05 > 1 > 12_R_11_8_14_13 > 12_R_11_8_14_13 > ZINC02459585-794 $$$$ ZINC02459597 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.0252 5.8463 3.4635 C 0 0 0 0 0 0 2.5674 5.6477 3.8811 C 0 0 0 0 0 0 1.7576 5.7229 2.7171 O 0 0 0 0 0 0 0.4632 5.2689 2.8194 C 0 0 0 0 0 0 -0.2696 5.2439 4.0298 C 0 0 0 0 0 0 -1.5823 4.7341 4.0532 C 0 0 0 0 0 0 -2.1674 4.2304 2.8758 C 0 0 0 0 0 0 -1.4487 4.2543 1.6617 C 0 0 0 0 0 0 -0.1475 4.8003 1.6414 C 0 0 0 0 0 0 -2.0251 3.6266 0.3963 C 0 0 1 0 0 0 -1.7934 4.2538 -0.4661 H 0 0 0 0 0 0 -1.5163 2.2449 0.1483 C 0 0 0 0 0 0 -2.5370 1.3840 0.1304 C 0 0 0 0 0 0 -3.7541 2.0322 0.2570 N 0 0 0 0 0 0 -3.4397 3.4328 0.4737 O 0 0 0 0 0 0 -2.5059 -0.0706 -0.1103 C 0 0 0 0 0 0 -1.7712 -0.6100 -1.1887 C 0 0 0 0 0 0 -1.7418 -2.0025 -1.3969 C 0 0 0 0 0 0 -2.4476 -2.8601 -0.5310 C 0 0 0 0 0 0 -3.1851 -2.3248 0.5428 C 0 0 0 0 0 0 -3.2158 -0.9322 0.7530 C 0 0 0 0 0 0 -0.0973 1.9379 0.0272 C 0 0 0 0 0 0 0.6785 2.5052 -0.7395 O 0 0 0 0 0 0 0.3128 1.0221 0.9163 N 0 0 0 0 0 0 1.7103 0.7349 1.2188 C 0 0 0 0 0 0 2.2546 1.7218 2.2682 C 0 0 0 0 0 0 3.7262 1.4766 2.6156 C 0 0 0 0 0 0 4.1069 2.3908 3.6304 O 0 0 0 0 0 0 5.4760 2.2832 3.9796 C 0 0 0 0 0 0 4.3308 5.0755 2.7555 H 0 0 0 0 0 0 4.1672 6.8162 2.9872 H 0 0 0 0 0 0 4.6892 5.7905 4.3258 H 0 0 0 0 0 0 2.2777 6.4204 4.5941 H 0 0 0 0 0 0 2.4568 4.6759 4.3663 H 0 0 0 0 0 0 0.1581 5.6150 4.9484 H 0 0 0 0 0 0 -2.1369 4.7185 4.9798 H 0 0 0 0 0 0 -3.1657 3.8192 2.9087 H 0 0 0 0 0 0 0.4173 4.8151 0.7197 H 0 0 0 0 0 0 -4.3710 1.7192 0.9932 H 0 0 0 0 0 0 -1.2331 0.0405 -1.8640 H 0 0 0 0 0 0 -1.1798 -2.4115 -2.2243 H 0 0 0 0 0 0 -2.4259 -3.9283 -0.6934 H 0 0 0 0 0 0 -3.7281 -2.9838 1.2050 H 0 0 0 0 0 0 -3.7801 -0.5335 1.5830 H 0 0 0 0 0 0 -0.3944 0.5916 1.4921 H 0 0 0 0 0 0 1.7811 -0.2871 1.5916 H 0 0 0 0 0 0 2.3119 0.7764 0.3084 H 0 0 0 0 0 0 2.1493 2.7452 1.9037 H 0 0 0 0 0 0 1.6562 1.6601 3.1777 H 0 0 0 0 0 0 3.8682 0.4528 2.9650 H 0 0 0 0 0 0 4.3464 1.6149 1.7282 H 0 0 0 0 0 0 6.1191 2.4968 3.1248 H 0 0 0 0 0 0 5.7107 3.0036 4.7633 H 0 0 0 0 0 0 5.7114 1.2869 4.3561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC02459597 > 10_S_15_12_8_11 > 33.3827 > 4.57468e-05 > 1 > 10_S_15_12_8_11 > 10_S_15_12_8_11 > ZINC02459597-795 $$$$ ZINC02460361 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.1596 3.6094 2.0893 C 0 0 0 0 0 0 9.2351 5.1281 1.8432 C 0 0 0 0 0 0 9.3657 5.1239 -0.6643 C 0 0 0 0 0 0 10.8011 5.6687 -0.7546 C 0 0 0 0 0 0 7.1635 5.3324 0.4329 C 0 0 0 0 0 0 6.3217 6.0294 1.5310 C 0 0 0 0 0 0 4.8906 5.9319 1.2682 N 0 0 0 0 0 0 4.2667 6.5940 0.2862 C 0 0 0 0 0 0 4.8834 7.2903 -0.5173 O 0 0 0 0 0 0 2.7777 6.4136 0.2535 C 0 0 0 0 0 0 2.2635 5.1090 0.4117 C 0 0 0 0 0 0 0.8736 4.9036 0.3739 C 0 0 0 0 0 0 0.0144 5.9216 0.1981 N 0 0 0 0 0 0 0.4766 7.1753 0.0399 C 0 0 0 0 0 0 1.8641 7.4862 0.0593 C 0 0 0 0 0 0 2.2726 8.8369 -0.0994 C 0 0 0 0 0 0 1.3232 9.8592 -0.2811 C 0 0 0 0 0 0 -0.0458 9.5488 -0.3037 C 0 0 0 0 0 0 -0.4555 8.2141 -0.1419 C 0 0 0 0 0 0 0.2515 3.5830 0.5198 C 0 0 0 0 0 0 -1.0836 3.2626 0.4759 C 0 0 0 0 0 0 -1.3403 1.8709 0.6567 C 0 0 0 0 0 0 -0.1964 1.1385 0.8377 C 0 0 0 0 0 0 1.2227 2.1501 0.7887 S 0 0 0 0 0 0 9.6876 3.0376 1.3259 H 0 0 0 0 0 0 9.6270 3.3600 3.0434 H 0 0 0 0 0 0 8.1339 3.2440 2.1401 H 0 0 0 0 0 0 10.2765 5.4464 1.8935 H 0 0 0 0 0 0 8.7592 5.6495 2.6740 H 0 0 0 0 0 0 9.3700 4.0348 -0.7307 H 0 0 0 0 0 0 8.8340 5.4716 -1.5524 H 0 0 0 0 0 0 11.4603 5.2417 0.0016 H 0 0 0 0 0 0 11.2398 5.4168 -1.7218 H 0 0 0 0 0 0 10.8327 6.7554 -0.6642 H 0 0 0 0 0 0 6.9565 4.2613 0.4220 H 0 0 0 0 0 0 6.8481 5.6996 -0.5446 H 0 0 0 0 0 0 6.5893 7.0854 1.6124 H 0 0 0 0 0 0 6.5012 5.5809 2.5084 H 0 0 0 0 0 0 4.2904 5.4248 1.9054 H 0 0 0 0 0 0 2.9247 4.2647 0.5261 H 0 0 0 0 0 0 3.3127 9.1225 -0.0918 H 0 0 0 0 0 0 1.6442 10.8851 -0.4069 H 0 0 0 0 0 0 -0.7802 10.3297 -0.4445 H 0 0 0 0 0 0 -1.5065 7.9690 -0.1566 H 0 0 0 0 0 0 -1.8742 3.9830 0.3200 H 0 0 0 0 0 0 -2.3425 1.4655 0.6466 H 0 0 0 0 0 0 -0.1034 0.0727 0.9945 H 0 0 0 0 0 0 8.6295 5.5763 0.5522 N 0 3 0 0 0 0 8.7175 6.5847 0.5416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02460361 > -3.56187 > 9.65324e-05 > 1 > ZINC02460361-796 $$$$ ZINC02460370 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.8874 9.5683 -1.3049 C 0 0 0 0 0 0 0.4927 9.4097 -1.3330 C 0 0 0 0 0 0 -0.0731 8.1883 -0.9283 C 0 0 0 0 0 0 0.7271 7.1139 -0.4962 C 0 0 0 0 0 0 2.1401 7.2702 -0.4716 C 0 0 0 0 0 0 2.7065 8.5078 -0.8761 C 0 0 0 0 0 0 2.9183 6.1675 -0.0227 C 0 0 0 0 0 0 2.2515 4.9871 0.3694 C 0 0 0 0 0 0 0.8489 4.9301 0.3064 C 0 0 0 0 0 0 0.1178 5.9766 -0.1137 N 0 0 0 0 0 0 0.0744 3.7432 0.6855 C 0 0 0 0 0 0 -1.2874 3.5678 0.6448 C 0 0 0 0 0 0 -1.7081 2.2794 1.0902 C 0 0 0 0 0 0 -0.6615 1.4798 1.4683 C 0 0 0 0 0 0 0.8662 2.2992 1.2827 S 0 0 0 0 0 0 4.4174 6.1870 0.0413 C 0 0 0 0 0 0 5.1229 6.6278 -0.8649 O 0 0 0 0 0 0 4.9329 5.6787 1.1686 N 0 0 0 0 0 0 6.3548 5.6613 1.4941 C 0 0 0 0 0 0 7.1336 4.6472 0.6296 C 0 0 0 0 0 0 8.6588 4.7587 0.8064 C 0 0 0 0 0 0 9.3086 4.3017 -1.5740 C 0 0 0 0 0 0 10.7162 4.1607 -2.1714 C 0 0 0 0 0 0 11.4964 3.3430 -1.1456 C 0 0 0 0 0 0 10.8352 3.7271 0.1751 C 0 0 0 0 0 0 2.3291 10.5062 -1.6154 H 0 0 0 0 0 0 -0.1422 10.2205 -1.6622 H 0 0 0 0 0 0 -1.1446 8.0605 -0.9448 H 0 0 0 0 0 0 3.7726 8.6736 -0.8717 H 0 0 0 0 0 0 2.8104 4.1201 0.6848 H 0 0 0 0 0 0 -1.9848 4.3228 0.3106 H 0 0 0 0 0 0 -2.7501 1.9924 1.1158 H 0 0 0 0 0 0 -0.6961 0.4658 1.8419 H 0 0 0 0 0 0 4.2588 5.3892 1.8641 H 0 0 0 0 0 0 6.7526 6.6689 1.3531 H 0 0 0 0 0 0 6.4690 5.4290 2.5538 H 0 0 0 0 0 0 6.7977 3.6363 0.8662 H 0 0 0 0 0 0 6.8841 4.8097 -0.4192 H 0 0 0 0 0 0 8.9809 5.7946 0.6801 H 0 0 0 0 0 0 8.9177 4.4767 1.8288 H 0 0 0 0 0 0 8.5980 3.6530 -2.0893 H 0 0 0 0 0 0 8.9516 5.3273 -1.6912 H 0 0 0 0 0 0 11.1717 5.1472 -2.2791 H 0 0 0 0 0 0 10.7108 3.6982 -3.1603 H 0 0 0 0 0 0 12.5673 3.5542 -1.1620 H 0 0 0 0 0 0 11.3674 2.2763 -1.3389 H 0 0 0 0 0 0 11.2517 4.6741 0.5258 H 0 0 0 0 0 0 10.9979 2.9821 0.9560 H 0 0 0 0 0 0 9.3999 3.8925 -0.1465 N 0 3 0 0 0 0 8.9977 2.9660 -0.0936 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02460370 > 19.2681 > 8.53516e-05 > 1 > ZINC02460370-797 $$$$ ZINC02462836 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -4.6387 10.9601 -3.7585 C 0 0 0 0 0 0 -6.1208 10.1196 -1.9908 C 0 0 0 0 0 0 -3.9813 8.9603 -2.4785 C 0 0 0 0 0 0 -3.6201 8.4619 -1.0659 C 0 0 0 0 0 0 -2.8711 7.2036 -1.1192 N 0 0 0 0 0 0 -1.5364 7.1238 -1.1622 C 0 0 0 0 0 0 -0.7808 8.0894 -1.2519 O 0 0 0 0 0 0 -1.0646 5.6738 -1.1476 C 0 0 1 0 0 0 -0.5083 5.4646 -2.0617 H 0 0 0 0 0 0 -0.2281 5.2897 0.1010 C 0 0 2 0 0 0 0.0203 3.7775 0.0366 C 0 0 0 0 0 0 1.2821 3.1765 -0.0468 C 0 0 0 0 0 0 1.2237 1.7605 -0.0975 C 0 0 0 0 0 0 0.0007 1.0324 -0.0662 C 0 0 0 0 0 0 -1.2694 1.6574 0.0186 C 0 0 0 0 0 0 -1.1939 3.0546 0.0678 C 0 0 0 0 0 0 -2.4020 3.9953 0.1569 C 0 0 2 0 0 0 -2.3889 4.8857 -1.1133 C 0 0 1 0 0 0 -2.5053 4.2768 -2.0103 H 0 0 0 0 0 0 -3.4385 5.9920 -1.1122 C 0 0 0 0 0 0 -4.6503 5.7873 -1.1489 O 0 0 0 0 0 0 -2.2333 4.8611 1.4145 C 0 0 0 0 0 0 -1.0217 5.5829 1.3832 C 0 0 0 0 0 0 -0.6133 6.4635 2.3921 C 0 0 0 0 0 0 -1.5427 6.5602 3.4586 C 0 0 0 0 0 0 -2.7655 5.8319 3.4902 C 0 0 0 0 0 0 -3.1631 4.9448 2.4579 C 0 0 0 0 0 0 -5.1156 10.3831 -4.5531 H 0 0 0 0 0 0 -5.1316 11.9325 -3.7062 H 0 0 0 0 0 0 -3.6016 11.1397 -4.0475 H 0 0 0 0 0 0 -6.1768 9.7191 -0.9783 H 0 0 0 0 0 0 -6.6190 11.0904 -1.9743 H 0 0 0 0 0 0 -6.6955 9.4606 -2.6443 H 0 0 0 0 0 0 -3.0531 9.0863 -3.0403 H 0 0 0 0 0 0 -4.5658 8.2099 -3.0156 H 0 0 0 0 0 0 -4.5126 8.3067 -0.4576 H 0 0 0 0 0 0 -3.0299 9.2124 -0.5353 H 0 0 0 0 0 0 0.7220 5.8267 0.1143 H 0 0 0 0 0 0 2.2101 3.7298 -0.0648 H 0 0 0 0 0 0 2.1506 1.2079 -0.1576 H 0 0 0 0 0 0 0.0431 -0.0469 -0.1037 H 0 0 0 0 0 0 -2.1978 1.1053 0.0482 H 0 0 0 0 0 0 -3.3255 3.4168 0.2183 H 0 0 0 0 0 0 0.3192 7.0097 2.3684 H 0 0 0 0 0 0 -1.3069 7.2084 4.2908 H 0 0 0 0 0 0 -3.4156 5.9524 4.3452 H 0 0 0 0 0 0 -4.0875 4.3850 2.4821 H 0 0 0 0 0 0 -4.7169 10.2521 -2.4574 N 0 3 0 0 0 0 -4.2375 10.8439 -1.7907 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 48 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02462836 > 8_S_6_18_10_9 > 10_ANS_8_11_23_38 > 17_ANS_16_18_22_43 > 18_R_20_8_17_19 > 50.1248 > 6.05054e-05 > 1 > 8_S_6_18_10_9 > 10_ANS_8_11_23_38 > 17_ANS_16_18_22_43 > 18_R_20_8_17_19 > 8_S_6_18_10_9 > 10_ANS_8_11_23_38 > 17_ANS_16_18_22_43 > 18_R_20_8_17_19 > ZINC02462836-798 $$$$ ZINC02465167 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.0350 -4.0708 4.4666 C 0 0 0 0 0 0 4.8175 -2.7524 4.4882 C 0 0 0 0 0 0 4.2885 -1.7380 3.4651 C 0 0 0 0 0 0 5.0735 -0.4186 3.4853 C 0 0 0 0 0 0 4.5309 0.5045 2.5019 N 0 0 0 0 0 0 5.0387 1.7124 2.2268 C 0 0 0 0 0 0 6.0309 2.1392 2.8141 O 0 0 0 0 0 0 4.2947 2.4240 1.1865 C 0 0 0 0 0 0 4.1104 3.7471 1.1284 C 0 0 0 0 0 0 3.4491 4.1295 -0.0269 N 0 0 0 0 0 0 3.1724 2.9068 -0.7527 O 0 0 0 0 0 0 3.7825 1.8075 -0.0818 C 0 0 2 0 0 0 4.6419 1.4810 -0.6698 H 0 0 0 0 0 0 2.8052 0.6539 0.1021 C 0 0 0 0 0 0 1.5451 0.8827 0.6940 C 0 0 0 0 0 0 0.6635 -0.1914 0.9226 C 0 0 0 0 0 0 1.0390 -1.4995 0.5609 C 0 0 0 0 0 0 2.2941 -1.7325 -0.0335 C 0 0 0 0 0 0 3.1756 -0.6583 -0.2631 C 0 0 0 0 0 0 4.3774 4.7677 2.1610 C 0 0 0 0 0 0 4.0436 4.5520 3.5137 C 0 0 0 0 0 0 4.2972 5.5497 4.4746 C 0 0 0 0 0 0 4.8835 6.7845 4.1067 C 0 0 0 0 0 0 5.2104 6.9893 2.7447 C 0 0 0 0 0 0 4.9603 5.9927 1.7817 C 0 0 0 0 0 0 5.1240 7.7471 5.0354 N 0 0 0 0 0 0 5.4294 9.1315 4.6829 C 0 0 0 0 0 0 5.1271 7.4771 6.4712 C 0 0 0 0 0 0 2.9817 -3.9098 4.6984 H 0 0 0 0 0 0 4.0936 -4.5500 3.4887 H 0 0 0 0 0 0 4.4322 -4.7709 5.2022 H 0 0 0 0 0 0 5.8711 -2.9562 4.2914 H 0 0 0 0 0 0 4.7699 -2.3221 5.4896 H 0 0 0 0 0 0 3.2343 -1.5390 3.6650 H 0 0 0 0 0 0 4.3360 -2.1748 2.4662 H 0 0 0 0 0 0 6.1281 -0.5999 3.2689 H 0 0 0 0 0 0 5.0251 0.0414 4.4740 H 0 0 0 0 0 0 3.7121 0.2129 1.9828 H 0 0 0 0 0 0 2.5834 4.6361 0.1041 H 0 0 0 0 0 0 1.2572 1.8862 0.9743 H 0 0 0 0 0 0 -0.3018 -0.0114 1.3738 H 0 0 0 0 0 0 0.3617 -2.3235 0.7343 H 0 0 0 0 0 0 2.5803 -2.7361 -0.3145 H 0 0 0 0 0 0 4.1397 -0.8474 -0.7138 H 0 0 0 0 0 0 3.5916 3.6228 3.8257 H 0 0 0 0 0 0 4.0237 5.3484 5.4984 H 0 0 0 0 0 0 5.6718 7.9074 2.4163 H 0 0 0 0 0 0 5.2282 6.1689 0.7502 H 0 0 0 0 0 0 4.7746 9.4820 3.8840 H 0 0 0 0 0 0 5.2918 9.8084 5.5271 H 0 0 0 0 0 0 6.4629 9.2195 4.3455 H 0 0 0 0 0 0 5.6455 6.5418 6.6879 H 0 0 0 0 0 0 5.6360 8.2603 7.0344 H 0 0 0 0 0 0 4.1062 7.4007 6.8474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC02465167 > 12_R_11_8_14_13 > 35.2249 > 0.000110155 > 1 > 12_R_11_8_14_13 > 12_R_11_8_14_13 > ZINC02465167-799 $$$$ ZINC02465178 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.4515 7.1146 -2.1627 C 0 0 0 0 0 0 -3.2578 6.5471 -0.8304 N 0 0 0 0 0 0 -2.9448 7.5330 0.2016 C 0 0 0 0 0 0 -3.3435 5.2158 -0.5764 C 0 0 0 0 0 0 -3.9574 4.3380 -1.5024 C 0 0 0 0 0 0 -4.0379 2.9553 -1.2474 C 0 0 0 0 0 0 -3.4967 2.4257 -0.0608 C 0 0 0 0 0 0 -2.8955 3.2872 0.8775 C 0 0 0 0 0 0 -2.8188 4.6689 0.6192 C 0 0 0 0 0 0 -3.5496 0.9742 0.1814 C 0 0 0 0 0 0 -2.5406 0.1363 0.4477 C 0 0 0 0 0 0 -3.0886 -1.2312 0.6947 C 0 0 1 0 0 0 -2.8707 -1.5150 1.7257 H 0 0 0 0 0 0 -4.4990 -1.0427 0.5580 O 0 0 0 0 0 0 -4.7813 0.3519 0.2805 N 0 0 0 0 0 0 -2.5571 -2.3009 -0.2522 C 0 0 0 0 0 0 -3.2228 -2.5824 -1.4652 C 0 0 0 0 0 0 -2.7152 -3.5582 -2.3453 C 0 0 0 0 0 0 -1.5357 -4.2551 -2.0198 C 0 0 0 0 0 0 -0.8642 -3.9752 -0.8143 C 0 0 0 0 0 0 -1.3733 -3.0009 0.0661 C 0 0 0 0 0 0 -1.1109 0.4402 0.4911 C 0 0 0 0 0 0 -0.3111 -0.0765 1.2695 O 0 0 0 0 0 0 -0.7211 1.3379 -0.4247 N 0 0 0 0 0 0 0.6400 1.8319 -0.5708 C 0 0 0 0 0 0 0.6838 3.0189 -1.5438 C 0 0 0 0 0 0 2.0980 3.5826 -1.7186 C 0 0 0 0 0 0 2.0425 4.6564 -2.6417 O 0 0 0 0 0 0 3.3093 5.2525 -2.8637 C 0 0 0 0 0 0 -4.5138 7.1696 -2.4036 H 0 0 0 0 0 0 -3.0358 8.1199 -2.2431 H 0 0 0 0 0 0 -2.9564 6.5052 -2.9201 H 0 0 0 0 0 0 -1.8758 7.5320 0.4184 H 0 0 0 0 0 0 -3.2264 8.5428 -0.0995 H 0 0 0 0 0 0 -3.4843 7.3145 1.1242 H 0 0 0 0 0 0 -4.3828 4.7124 -2.4207 H 0 0 0 0 0 0 -4.5041 2.3072 -1.9745 H 0 0 0 0 0 0 -2.4828 2.8915 1.7945 H 0 0 0 0 0 0 -2.3364 5.2963 1.3526 H 0 0 0 0 0 0 -5.3937 0.4061 -0.5216 H 0 0 0 0 0 0 -4.1284 -2.0522 -1.7203 H 0 0 0 0 0 0 -3.2317 -3.7728 -3.2695 H 0 0 0 0 0 0 -1.1458 -5.0035 -2.6943 H 0 0 0 0 0 0 0.0432 -4.5055 -0.5640 H 0 0 0 0 0 0 -0.8472 -2.7837 0.9855 H 0 0 0 0 0 0 -1.4352 1.7324 -1.0184 H 0 0 0 0 0 0 1.0239 2.1344 0.4056 H 0 0 0 0 0 0 1.2774 1.0207 -0.9268 H 0 0 0 0 0 0 0.3010 2.7124 -2.5180 H 0 0 0 0 0 0 0.0258 3.8135 -1.1878 H 0 0 0 0 0 0 2.4855 3.9303 -0.7595 H 0 0 0 0 0 0 2.7706 2.8060 -2.0870 H 0 0 0 0 0 0 3.7200 5.6638 -1.9406 H 0 0 0 0 0 0 4.0192 4.5323 -3.2727 H 0 0 0 0 0 0 3.2097 6.0688 -3.5792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC02465178 > 12_S_14_11_16_13 > 33.0991 > 9.66599e-05 > 1 > 12_S_14_11_16_13 > 12_S_14_11_16_13 > ZINC02465178-800 $$$$ ZINC02465550 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.7228 -2.1119 0.2031 C 0 0 0 0 0 0 -5.7921 -1.7493 1.3664 C 0 0 0 0 0 0 -4.5497 -0.9740 0.9068 C 0 0 0 0 0 0 -3.6185 -0.6131 2.0730 C 0 0 0 0 0 0 -2.4606 0.1207 1.5877 N 0 0 0 0 0 0 -1.4489 0.5403 2.3579 C 0 0 0 0 0 0 -1.4350 0.3226 3.5679 O 0 0 0 0 0 0 -0.4113 1.2522 1.6089 C 0 0 0 0 0 0 0.3594 2.2334 2.0904 C 0 0 0 0 0 0 1.3249 2.6305 1.1807 N 0 0 0 0 0 0 1.1215 1.8172 -0.0001 O 0 0 0 0 0 0 0.0920 0.8650 0.2494 C 0 0 2 0 0 0 0.5398 -0.1278 0.3153 H 0 0 0 0 0 0 -0.9410 0.8826 -0.8545 C 0 0 0 0 0 0 -1.4976 -0.2351 -1.5427 C 0 0 0 0 0 0 -2.4162 0.2620 -2.4229 C 0 0 0 0 0 0 -2.4785 1.6157 -2.3326 O 0 0 0 0 0 0 -1.5729 1.9752 -1.3833 C 0 0 0 0 0 0 0.2166 2.9962 3.3462 C 0 0 0 0 0 0 -1.0381 3.4689 3.7817 C 0 0 0 0 0 0 -1.1419 4.2089 4.9754 C 0 0 0 0 0 0 0.0025 4.4957 5.7578 C 0 0 0 0 0 0 1.2563 4.0165 5.3076 C 0 0 0 0 0 0 1.3634 3.2763 4.1144 C 0 0 0 0 0 0 -0.0987 5.2126 6.9081 N 0 0 0 0 0 0 0.9672 5.2614 7.9062 C 0 0 0 0 0 0 -1.2918 5.9768 7.2644 C 0 0 0 0 0 0 -7.5952 -2.6603 0.5597 H 0 0 0 0 0 0 -7.0810 -1.2190 -0.3105 H 0 0 0 0 0 0 -6.2149 -2.7396 -0.5299 H 0 0 0 0 0 0 -5.4859 -2.6620 1.8798 H 0 0 0 0 0 0 -6.3444 -1.1569 2.0974 H 0 0 0 0 0 0 -4.8620 -0.0630 0.3936 H 0 0 0 0 0 0 -4.0029 -1.5703 0.1747 H 0 0 0 0 0 0 -3.2845 -1.5164 2.5872 H 0 0 0 0 0 0 -4.1465 -0.0044 2.8096 H 0 0 0 0 0 0 -2.4153 0.3349 0.5999 H 0 0 0 0 0 0 1.3133 3.6064 0.9146 H 0 0 0 0 0 0 -1.2543 -1.2797 -1.4090 H 0 0 0 0 0 0 -3.0798 -0.1836 -3.1508 H 0 0 0 0 0 0 -1.4992 3.0371 -1.1962 H 0 0 0 0 0 0 -1.9298 3.2652 3.2087 H 0 0 0 0 0 0 -2.1217 4.5394 5.2825 H 0 0 0 0 0 0 2.1588 4.2139 5.8645 H 0 0 0 0 0 0 2.3310 2.9184 3.7943 H 0 0 0 0 0 0 1.7664 5.9273 7.5787 H 0 0 0 0 0 0 0.6083 5.6163 8.8731 H 0 0 0 0 0 0 1.3901 4.2690 8.0693 H 0 0 0 0 0 0 -2.0791 5.3102 7.6184 H 0 0 0 0 0 0 -1.0913 6.7076 8.0488 H 0 0 0 0 0 0 -1.6693 6.5300 6.4034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC02465550 > 12_R_11_8_14_13 > 31.1898 > 7.79593e-05 > 1 > 12_R_11_8_14_13 > 12_R_11_8_14_13 > ZINC02465550-801 $$$$ ZINC02465560 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.8873 -1.4232 1.0217 C 0 0 0 0 0 0 -0.8611 -0.9025 0.1209 N 0 0 0 0 0 0 -0.0743 0.1951 0.6792 C 0 0 0 0 0 0 -0.6609 -1.3911 -1.1309 C 0 0 0 0 0 0 0.5143 -1.0764 -1.8552 C 0 0 0 0 0 0 0.7255 -1.5857 -3.1509 C 0 0 0 0 0 0 -0.2352 -2.4243 -3.7470 C 0 0 0 0 0 0 -1.4149 -2.7389 -3.0428 C 0 0 0 0 0 0 -1.6220 -2.2285 -1.7470 C 0 0 0 0 0 0 0.0128 -2.9548 -5.1000 C 0 0 0 0 0 0 -0.1455 -4.2034 -5.5533 C 0 0 0 0 0 0 0.0460 -4.2231 -7.0330 C 0 0 1 0 0 0 -0.8702 -4.5698 -7.5135 H 0 0 0 0 0 0 0.2562 -2.8455 -7.3463 O 0 0 0 0 0 0 0.2930 -2.0665 -6.1236 N 0 0 0 0 0 0 1.2040 -5.0796 -7.4915 C 0 0 0 0 0 0 1.2856 -6.5031 -7.5055 C 0 0 0 0 0 0 2.5227 -6.8235 -7.9876 C 0 0 0 0 0 0 3.2268 -5.6991 -8.2801 O 0 0 0 0 0 0 2.4115 -4.6532 -7.9739 C 0 0 0 0 0 0 -0.4898 -5.3946 -4.7837 C 0 0 0 0 0 0 -1.2777 -6.2620 -5.1562 O 0 0 0 0 0 0 0.1747 -5.4867 -3.6223 N 0 0 0 0 0 0 0.0647 -6.5937 -2.6797 C 0 0 0 0 0 0 1.0385 -7.7295 -3.0333 C 0 0 0 0 0 0 0.9453 -8.9089 -2.0592 C 0 0 0 0 0 0 1.8983 -9.8864 -2.4398 O 0 0 0 0 0 0 1.8721 -11.0312 -1.6043 C 0 0 0 0 0 0 -2.8719 -1.0534 0.7325 H 0 0 0 0 0 0 -1.9078 -2.5136 0.9982 H 0 0 0 0 0 0 -1.7099 -1.1316 2.0577 H 0 0 0 0 0 0 -0.5566 0.6456 1.5476 H 0 0 0 0 0 0 0.9100 -0.1593 0.9879 H 0 0 0 0 0 0 0.0602 0.9895 -0.0563 H 0 0 0 0 0 0 1.2797 -0.4484 -1.4261 H 0 0 0 0 0 0 1.6332 -1.3366 -3.6820 H 0 0 0 0 0 0 -2.1693 -3.3697 -3.4905 H 0 0 0 0 0 0 -2.5405 -2.4852 -1.2421 H 0 0 0 0 0 0 -0.3414 -1.2840 -6.2201 H 0 0 0 0 0 0 0.5268 -7.2070 -7.1929 H 0 0 0 0 0 0 3.0379 -7.7545 -8.1759 H 0 0 0 0 0 0 2.8293 -3.6724 -8.1506 H 0 0 0 0 0 0 0.7996 -4.7285 -3.3904 H 0 0 0 0 0 0 0.2790 -6.2148 -1.6799 H 0 0 0 0 0 0 -0.9612 -6.9671 -2.6557 H 0 0 0 0 0 0 0.8352 -8.0881 -4.0436 H 0 0 0 0 0 0 2.0610 -7.3504 -3.0414 H 0 0 0 0 0 0 1.1426 -8.5729 -1.0399 H 0 0 0 0 0 0 -0.0597 -9.3338 -2.0805 H 0 0 0 0 0 0 2.6229 -11.7466 -1.9400 H 0 0 0 0 0 0 2.0958 -10.7705 -0.5690 H 0 0 0 0 0 0 0.8996 -11.5240 -1.6395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC02465560 > 12_S_14_11_16_13 > 27.0808 > 4.68833e-05 > 1 > 12_S_14_11_16_13 > 12_S_14_11_16_13 > ZINC02465560-802 $$$$ ZINC02468147 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.4380 -8.1807 -0.4222 C 0 0 0 0 0 0 0.9450 -6.8801 0.2230 C 0 0 0 0 0 0 1.9196 -5.7129 0.0123 C 0 0 0 0 0 0 1.4261 -4.4095 0.6609 C 0 0 0 0 0 0 2.3587 -3.3171 0.4194 N 0 0 0 0 0 0 3.4399 -3.0443 1.1650 C 0 0 0 0 0 0 3.7375 -3.7141 2.1527 O 0 0 0 0 0 0 4.2266 -1.9249 0.6557 C 0 0 0 0 0 0 3.7727 -0.7684 0.1611 C 0 0 0 0 0 0 4.8026 0.0721 -0.2205 N 0 0 0 0 0 0 6.0248 -0.6828 -0.0218 O 0 0 0 0 0 0 5.7179 -1.9446 0.5731 C 0 0 2 0 0 0 6.1268 -1.9768 1.5841 H 0 0 0 0 0 0 6.2903 -3.0902 -0.2321 C 0 0 0 0 0 0 6.3501 -4.4688 0.1275 C 0 0 0 0 0 0 6.9401 -5.1249 -0.9149 C 0 0 0 0 0 0 7.2585 -4.2542 -1.9077 O 0 0 0 0 0 0 6.8599 -3.0270 -1.4748 C 0 0 0 0 0 0 2.3822 -0.2797 0.0738 C 0 0 0 0 0 0 1.5764 -0.2606 1.2321 C 0 0 0 0 0 0 0.2481 0.1959 1.1620 C 0 0 0 0 0 0 -0.2746 0.6391 -0.0661 C 0 0 0 0 0 0 0.5282 0.6281 -1.2233 C 0 0 0 0 0 0 1.8687 0.1687 -1.1678 C 0 0 0 0 0 0 2.7085 0.1219 -2.2633 O 0 0 0 0 0 0 2.2073 0.5407 -3.5241 C 0 0 0 0 0 0 3.3231 0.3766 -4.5573 C 0 0 0 0 0 0 0.7287 -8.9918 -0.2549 H 0 0 0 0 0 0 1.5627 -8.0661 -1.4994 H 0 0 0 0 0 0 2.3973 -8.4890 -0.0050 H 0 0 0 0 0 0 0.7970 -7.0432 1.2915 H 0 0 0 0 0 0 -0.0320 -6.6223 -0.1879 H 0 0 0 0 0 0 2.0737 -5.5550 -1.0560 H 0 0 0 0 0 0 2.8936 -5.9777 0.4278 H 0 0 0 0 0 0 1.2799 -4.5486 1.7342 H 0 0 0 0 0 0 0.4561 -4.1283 0.2498 H 0 0 0 0 0 0 2.1846 -2.7125 -0.3699 H 0 0 0 0 0 0 4.7567 0.3776 -1.1854 H 0 0 0 0 0 0 5.9960 -4.9233 1.0425 H 0 0 0 0 0 0 7.1961 -6.1574 -1.1045 H 0 0 0 0 0 0 7.0488 -2.2123 -2.1587 H 0 0 0 0 0 0 1.9779 -0.5940 2.1787 H 0 0 0 0 0 0 -0.3663 0.2096 2.0510 H 0 0 0 0 0 0 -1.2941 0.9931 -0.1206 H 0 0 0 0 0 0 0.0880 0.9798 -2.1434 H 0 0 0 0 0 0 1.3472 -0.0650 -3.8138 H 0 0 0 0 0 0 1.8949 1.5854 -3.4834 H 0 0 0 0 0 0 4.1901 0.9841 -4.2971 H 0 0 0 0 0 0 3.6481 -0.6622 -4.6196 H 0 0 0 0 0 0 2.9858 0.6820 -5.5479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC02468147 > 12_R_11_8_14_13 > 31.911 > 5.86824e-05 > 1 > 12_R_11_8_14_13 > 12_R_11_8_14_13 > ZINC02468147-803 $$$$ ZINC02472091 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.5559 4.4344 0.2110 C 0 0 0 0 0 0 2.1862 3.2057 1.0516 C 0 0 2 0 0 0 1.4154 3.4860 1.7716 H 0 0 0 0 0 0 3.3963 2.6153 1.8083 C 0 0 0 0 0 0 4.3227 0.5460 2.7895 C 0 0 0 0 0 0 2.1882 1.4234 3.6303 C 0 0 0 0 0 0 1.7375 2.1641 0.2107 O 0 0 0 0 0 0 0.4189 1.9507 0.0098 C 0 0 0 0 0 0 -0.4588 2.7456 0.3385 O 0 0 0 0 0 0 0.1738 0.5554 -0.6345 C 0 0 0 0 0 0 0.7759 -0.4792 0.3444 C 0 0 0 0 0 0 0.1327 -0.7667 1.5740 C 0 0 0 0 0 0 0.6888 -1.6849 2.4855 C 0 0 0 0 0 0 1.9027 -2.3285 2.1857 C 0 0 0 0 0 0 2.5560 -2.0565 0.9703 C 0 0 0 0 0 0 1.9978 -1.1404 0.0579 C 0 0 0 0 0 0 -1.2960 0.1870 -0.9538 C 0 0 0 0 0 0 -2.3980 0.6032 -0.1603 C 0 0 0 0 0 0 -3.7147 0.2250 -0.4871 C 0 0 0 0 0 0 -3.9588 -0.5905 -1.6052 C 0 0 0 0 0 0 -2.8815 -1.0357 -2.3900 C 0 0 0 0 0 0 -1.5660 -0.6553 -2.0629 C 0 0 0 0 0 0 0.9156 0.5890 -1.8424 O 0 0 0 0 0 0 3.3152 4.1980 -0.5354 H 0 0 0 0 0 0 1.6838 4.8218 -0.3175 H 0 0 0 0 0 0 2.9409 5.2398 0.8370 H 0 0 0 0 0 0 4.2042 2.4682 1.0885 H 0 0 0 0 0 0 3.7705 3.3287 2.5449 H 0 0 0 0 0 0 4.9403 1.0802 3.5136 H 0 0 0 0 0 0 4.0768 -0.4306 3.2101 H 0 0 0 0 0 0 4.9233 0.3682 1.8959 H 0 0 0 0 0 0 1.2252 1.8525 3.3514 H 0 0 0 0 0 0 1.9847 0.4419 4.0617 H 0 0 0 0 0 0 2.6262 2.0464 4.4121 H 0 0 0 0 0 0 -0.8104 -0.3010 1.8214 H 0 0 0 0 0 0 0.1677 -1.9181 3.4045 H 0 0 0 0 0 0 2.3140 -3.0572 2.8714 H 0 0 0 0 0 0 3.4718 -2.5757 0.7211 H 0 0 0 0 0 0 2.5117 -0.9682 -0.8783 H 0 0 0 0 0 0 -2.2653 1.2141 0.7186 H 0 0 0 0 0 0 -4.5422 0.5578 0.1238 H 0 0 0 0 0 0 -4.9692 -0.8829 -1.8550 H 0 0 0 0 0 0 -3.0643 -1.6763 -3.2415 H 0 0 0 0 0 0 -0.7597 -1.0359 -2.6742 H 0 0 0 0 0 0 0.4416 1.1548 -2.4352 H 0 0 0 0 0 0 3.0941 1.3075 2.4609 N 0 3 0 0 0 0 2.6074 0.7449 1.7680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 46 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 46 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02472091 > 2_R_7_4_1_3 > 53.6404 > 9.92698e-05 > 1 > 2_R_7_4_1_3 > 2_R_7_4_1_3 > ZINC02472091-804 $$$$ ZINC02472483 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.3851 0.1930 2.1117 C 0 0 0 0 0 0 8.3112 1.2964 2.1007 C 0 0 0 0 0 0 9.1867 2.6933 0.2056 C 0 0 0 0 0 0 9.5268 3.9330 1.0487 C 0 0 0 0 0 0 7.5007 0.9406 -0.2515 C 0 0 0 0 0 0 6.1330 0.3570 0.1468 C 0 0 0 0 0 0 5.2679 1.4382 0.4454 O 0 0 0 0 0 0 3.9514 1.1882 0.5916 C 0 0 0 0 0 0 3.4723 0.0600 0.5214 O 0 0 0 0 0 0 3.1828 2.4238 0.8803 C 0 0 0 0 0 0 3.6880 3.3147 1.8639 C 0 0 0 0 0 0 2.9908 4.4895 2.2235 C 0 0 0 0 0 0 1.7657 4.8019 1.6051 C 0 0 0 0 0 0 1.2727 3.9235 0.6262 C 0 0 0 0 0 0 1.9541 2.7540 0.2448 C 0 0 0 0 0 0 1.1581 2.1217 -0.8270 C 0 0 0 0 0 0 1.3653 0.9711 -1.6192 C 0 0 0 0 0 0 0.4020 0.6205 -2.5916 C 0 0 0 0 0 0 -0.7537 1.4108 -2.7836 C 0 0 0 0 0 0 -0.9573 2.5694 -2.0064 C 0 0 0 0 0 0 0.0111 2.9011 -1.0425 C 0 0 0 0 0 0 0.0217 4.0647 -0.1425 C 0 0 0 0 0 0 -0.8127 4.9640 -0.0591 O 0 0 0 0 0 0 9.5237 -0.1861 3.1256 H 0 0 0 0 0 0 9.1134 -0.6629 1.4939 H 0 0 0 0 0 0 10.3579 0.5565 1.7802 H 0 0 0 0 0 0 8.5951 2.0784 2.8053 H 0 0 0 0 0 0 7.3829 0.8941 2.5077 H 0 0 0 0 0 0 10.0723 2.0698 0.0735 H 0 0 0 0 0 0 8.9223 3.0459 -0.7931 H 0 0 0 0 0 0 8.6532 4.5639 1.2183 H 0 0 0 0 0 0 9.9579 3.6759 2.0164 H 0 0 0 0 0 0 10.2687 4.5466 0.5347 H 0 0 0 0 0 0 8.2089 0.1368 -0.4556 H 0 0 0 0 0 0 7.3650 1.4629 -1.2003 H 0 0 0 0 0 0 6.2148 -0.3074 1.0080 H 0 0 0 0 0 0 5.7331 -0.2355 -0.6787 H 0 0 0 0 0 0 4.6085 3.0898 2.3810 H 0 0 0 0 0 0 3.3853 5.1471 2.9858 H 0 0 0 0 0 0 1.2116 5.6918 1.8722 H 0 0 0 0 0 0 2.2357 0.3473 -1.5125 H 0 0 0 0 0 0 0.5480 -0.2626 -3.1972 H 0 0 0 0 0 0 -1.4824 1.1296 -3.5311 H 0 0 0 0 0 0 -1.8314 3.1907 -2.1457 H 0 0 0 0 0 0 8.0535 1.8944 0.7550 N 0 3 0 0 0 0 7.3064 2.5646 0.8967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02472483 > 76.8655 > 0.00010177 > 1 > ZINC02472483-805 $$$$ ZINC02476152 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.0575 1.6873 2.5096 C 0 0 0 0 0 0 -0.1341 0.5996 1.4466 C 0 0 0 0 0 0 -1.4379 -0.1877 1.6398 C 0 0 0 0 0 0 -1.6291 -1.2769 0.5746 C 0 0 0 0 0 0 -2.9331 -2.0644 0.7666 C 0 0 0 0 0 0 -3.1186 -3.1562 -0.3026 C 0 0 0 0 0 0 -4.4314 -3.9267 -0.1967 C 0 0 0 0 0 0 -5.1201 -4.5080 -1.1769 C 0 0 0 0 0 0 -6.4378 -4.9731 -0.6452 C 0 0 1 0 0 0 -6.4096 -6.0572 -0.5489 H 0 0 0 0 0 0 -6.4324 -4.4672 0.6938 O 0 0 0 0 0 0 -5.1184 -3.9366 1.0040 N 0 0 0 0 0 0 -7.6703 -4.5518 -1.4456 C 0 0 0 0 0 0 -8.3027 -3.3371 -1.0990 C 0 0 0 0 0 0 -9.4340 -2.8850 -1.8000 C 0 0 0 0 0 0 -9.9457 -3.6434 -2.8658 C 0 0 0 0 0 0 -9.3243 -4.8521 -3.2363 C 0 0 0 0 0 0 -8.1793 -5.3181 -2.5333 C 0 0 0 0 0 0 -7.5818 -6.5342 -2.9507 C 0 0 0 0 0 0 -8.1103 -7.2656 -4.0314 C 0 0 0 0 0 0 -9.2457 -6.7960 -4.7141 C 0 0 0 0 0 0 -9.8507 -5.5906 -4.3165 C 0 0 0 0 0 0 -4.7212 -4.5353 -2.5796 C 0 0 0 0 0 0 -5.0808 -3.6939 -3.4029 O 0 0 0 0 0 0 -3.8809 -5.5487 -2.9118 N 0 0 0 0 0 0 -3.3744 -5.6524 -4.2839 C 0 0 0 0 0 0 -3.4543 -6.6130 -1.9926 C 0 0 0 0 0 0 0.9896 2.2293 2.3476 H 0 0 0 0 0 0 -0.7560 2.4130 2.4837 H 0 0 0 0 0 0 0.0933 1.2591 3.5118 H 0 0 0 0 0 0 -0.1258 1.0592 0.4573 H 0 0 0 0 0 0 0.7156 -0.0840 1.4752 H 0 0 0 0 0 0 -1.4430 -0.6432 2.6311 H 0 0 0 0 0 0 -2.2842 0.5003 1.6120 H 0 0 0 0 0 0 -1.6229 -0.8198 -0.4161 H 0 0 0 0 0 0 -0.7821 -1.9640 0.6019 H 0 0 0 0 0 0 -2.9314 -2.5151 1.7602 H 0 0 0 0 0 0 -3.7767 -1.3732 0.7320 H 0 0 0 0 0 0 -3.0679 -2.6848 -1.2855 H 0 0 0 0 0 0 -2.2951 -3.8700 -0.2598 H 0 0 0 0 0 0 -5.2110 -3.0514 1.4850 H 0 0 0 0 0 0 -7.9160 -2.7420 -0.2849 H 0 0 0 0 0 0 -9.9068 -1.9547 -1.5214 H 0 0 0 0 0 0 -10.8137 -3.2886 -3.4017 H 0 0 0 0 0 0 -6.7063 -6.9327 -2.4660 H 0 0 0 0 0 0 -7.6416 -8.1891 -4.3386 H 0 0 0 0 0 0 -9.6508 -7.3565 -5.5439 H 0 0 0 0 0 0 -10.7201 -5.2325 -4.8480 H 0 0 0 0 0 0 -3.0101 -4.6864 -4.6387 H 0 0 0 0 0 0 -2.5488 -6.3567 -4.3823 H 0 0 0 0 0 0 -4.1741 -5.9717 -4.9537 H 0 0 0 0 0 0 -4.3097 -7.0809 -1.5041 H 0 0 0 0 0 0 -2.9113 -7.4113 -2.4987 H 0 0 0 0 0 0 -2.7973 -6.2110 -1.2204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC02476152 > 9_S_11_8_13_10 > 54.9801 > 8.02787e-05 > 1 > 9_S_11_8_13_10 > 9_S_11_8_13_10 > ZINC02476152-806 $$$$ ZINC02488395 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.8734 1.1110 0.7905 C 0 0 0 0 0 0 -0.7851 0.6758 -0.2049 C 0 0 0 0 0 0 -0.1905 3.0350 -0.8772 C 0 0 0 0 0 0 1.0992 3.1108 -0.0385 C 0 0 0 0 0 0 0.2551 1.1216 -2.4262 C 0 0 0 0 0 0 -0.2913 1.6704 -3.7564 C 0 0 1 0 0 0 -0.0087 2.7182 -3.8749 H 0 0 0 0 0 0 0.1857 0.8884 -4.9958 C 0 0 0 0 0 0 -0.4968 1.3413 -6.2012 N 0 0 0 0 0 0 -1.5654 0.7034 -6.8364 C 0 0 0 0 0 0 -1.9614 1.4456 -7.9222 C 0 0 0 0 0 0 -1.0917 2.5860 -7.9886 C 0 0 0 0 0 0 -0.1708 2.4929 -6.9067 C 0 0 0 0 0 0 0.8254 3.4660 -6.7000 C 0 0 0 0 0 0 0.9149 4.5649 -7.5774 C 0 0 0 0 0 0 0.0104 4.6994 -8.6560 C 0 0 0 0 0 0 -0.9806 3.7074 -8.8444 C 0 0 0 0 0 0 0.0976 5.8566 -9.5727 N 0 3 0 0 0 0 0.9509 6.7071 -9.3445 O 0 0 0 0 0 0 -0.6915 5.9092 -10.5095 O 0 5 0 0 0 0 -3.0355 1.2212 -8.8898 C 0 0 0 0 0 0 -4.3617 1.0284 -8.4474 C 0 0 0 0 0 0 -5.3978 0.8149 -9.3775 C 0 0 0 0 0 0 -5.1132 0.7919 -10.7561 C 0 0 0 0 0 0 -3.7919 0.9818 -11.2036 C 0 0 0 0 0 0 -2.7565 1.1950 -10.2732 C 0 0 0 0 0 0 -2.1327 -0.5987 -6.3571 C 0 0 0 0 0 0 -1.7047 1.6125 -3.6679 O 0 0 0 0 0 0 -2.0737 0.3131 1.5074 H 0 0 0 0 0 0 -1.5797 1.9855 1.3720 H 0 0 0 0 0 0 -2.8157 1.3352 0.2885 H 0 0 0 0 0 0 -1.1014 -0.2752 -0.6375 H 0 0 0 0 0 0 0.1493 0.4725 0.3206 H 0 0 0 0 0 0 -0.0864 3.6744 -1.7546 H 0 0 0 0 0 0 -1.0147 3.4718 -0.3118 H 0 0 0 0 0 0 1.0069 2.5806 0.9098 H 0 0 0 0 0 0 1.9661 2.7129 -0.5658 H 0 0 0 0 0 0 1.3279 4.1492 0.2072 H 0 0 0 0 0 0 1.3162 1.3433 -2.3067 H 0 0 0 0 0 0 0.1750 0.0334 -2.4507 H 0 0 0 0 0 0 1.2605 1.0135 -5.1382 H 0 0 0 0 0 0 0.0250 -0.1824 -4.8694 H 0 0 0 0 0 0 1.5319 3.3772 -5.8905 H 0 0 0 0 0 0 1.6828 5.3129 -7.4292 H 0 0 0 0 0 0 -1.6760 3.8060 -9.6661 H 0 0 0 0 0 0 -4.5923 1.0500 -7.3928 H 0 0 0 0 0 0 -6.4126 0.6708 -9.0355 H 0 0 0 0 0 0 -5.9076 0.6293 -11.4709 H 0 0 0 0 0 0 -3.5728 0.9630 -12.2618 H 0 0 0 0 0 0 -1.7454 1.3336 -10.6286 H 0 0 0 0 0 0 -2.5356 -0.5125 -5.3485 H 0 0 0 0 0 0 -2.9396 -0.9421 -7.0052 H 0 0 0 0 0 0 -1.3729 -1.3804 -6.3603 H 0 0 0 0 0 0 -2.0531 1.7469 -4.5474 H 0 0 0 0 0 0 -0.5621 1.6553 -1.3048 N 0 3 0 0 0 0 -1.4544 1.7428 -1.7929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 55 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 55 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 3 18 1 20 -1 55 1 M END > ZINC02488395 > 6_R_28_5_8_7 > 45.5016 > 5.78441e-05 > 1 > 6_R_28_5_8_7 > 6_R_28_5_8_7 > ZINC02488395-807 $$$$ ZINC02488397 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.8995 7.8360 -4.8987 C 0 0 0 0 0 0 3.0220 7.9866 -3.3740 C 0 0 0 0 0 0 5.5178 7.6688 -3.2444 C 0 0 0 0 0 0 5.8960 9.0836 -2.7693 C 0 0 0 0 0 0 4.0618 6.9946 -1.3366 C 0 0 0 0 0 0 3.1817 5.7575 -1.0825 C 0 0 2 0 0 0 2.1316 6.0015 -1.2542 H 0 0 0 0 0 0 3.3263 5.1715 0.3358 C 0 0 0 0 0 0 2.6111 3.9084 0.4623 N 0 0 0 0 0 0 3.1751 2.6308 0.4191 C 0 0 0 0 0 0 2.1844 1.6883 0.5482 C 0 0 0 0 0 0 0.9469 2.4006 0.7008 C 0 0 0 0 0 0 1.2397 3.7933 0.6523 C 0 0 0 0 0 0 0.2283 4.7647 0.7777 C 0 0 0 0 0 0 -1.1084 4.3560 0.9562 C 0 0 0 0 0 0 -1.4391 2.9823 1.0101 C 0 0 0 0 0 0 -0.4048 2.0251 0.8852 C 0 0 0 0 0 0 -2.8418 2.5517 1.1948 N 0 3 0 0 0 0 -3.0759 1.3484 1.2175 O 0 0 0 0 0 0 -3.7000 3.4207 1.3041 O 0 5 0 0 0 0 2.2588 0.2271 0.5605 C 0 0 0 0 0 0 3.1427 -0.4295 1.4430 C 0 0 0 0 0 0 3.2185 -1.8358 1.4587 C 0 0 0 0 0 0 2.4107 -2.5946 0.5904 C 0 0 0 0 0 0 1.5276 -1.9457 -0.2933 C 0 0 0 0 0 0 1.4525 -0.5394 -0.3087 C 0 0 0 0 0 0 4.6454 2.3961 0.2455 C 0 0 0 0 0 0 3.5596 4.7886 -2.0455 O 0 0 0 0 0 0 1.9864 8.3149 -5.2560 H 0 0 0 0 0 0 3.7262 8.3062 -5.4318 H 0 0 0 0 0 0 2.8510 6.7884 -5.1997 H 0 0 0 0 0 0 2.0929 7.6219 -2.9343 H 0 0 0 0 0 0 3.0847 9.0409 -3.1016 H 0 0 0 0 0 0 6.2598 6.9558 -2.8798 H 0 0 0 0 0 0 5.5899 7.6154 -4.3310 H 0 0 0 0 0 0 5.2481 9.8496 -3.1961 H 0 0 0 0 0 0 5.8643 9.1780 -1.6835 H 0 0 0 0 0 0 6.9134 9.3267 -3.0799 H 0 0 0 0 0 0 3.6829 7.8757 -0.8154 H 0 0 0 0 0 0 5.0544 6.7977 -0.9269 H 0 0 0 0 0 0 2.9341 5.8675 1.0795 H 0 0 0 0 0 0 4.3743 5.0193 0.5960 H 0 0 0 0 0 0 0.4606 5.8172 0.7575 H 0 0 0 0 0 0 -1.8901 5.0970 1.0608 H 0 0 0 0 0 0 -0.6505 0.9738 0.9401 H 0 0 0 0 0 0 3.7603 0.1429 2.1197 H 0 0 0 0 0 0 3.8929 -2.3342 2.1403 H 0 0 0 0 0 0 2.4663 -3.6740 0.6044 H 0 0 0 0 0 0 0.9064 -2.5285 -0.9585 H 0 0 0 0 0 0 0.7729 -0.0540 -0.9940 H 0 0 0 0 0 0 5.0635 3.0087 -0.5522 H 0 0 0 0 0 0 5.1841 2.6178 1.1671 H 0 0 0 0 0 0 4.8502 1.3561 -0.0113 H 0 0 0 0 0 0 3.1875 3.9511 -1.7744 H 0 0 0 0 0 0 4.1668 7.2257 -2.8001 N 0 3 0 0 0 0 4.0624 6.2619 -3.1200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 55 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 55 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 3 18 1 20 -1 55 1 M END > ZINC02488397 > 6_S_28_5_8_7 > 44.9047 > 0.00011587 > 1 > 6_S_28_5_8_7 > 6_S_28_5_8_7 > ZINC02488397-808 $$$$ ZINC02490837 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.6150 0.4611 -2.2221 C 0 0 0 0 0 0 0.2005 0.2430 -0.9469 C 0 0 0 0 0 0 -0.5189 0.8019 0.1424 O 0 0 0 0 0 0 -0.0045 0.6639 1.4140 C 0 0 0 0 0 0 1.2625 0.1054 1.7156 C 0 0 0 0 0 0 1.7040 0.0159 3.0559 C 0 0 0 0 0 0 0.8711 0.4703 4.1011 C 0 0 0 0 0 0 -0.3854 1.0285 3.8053 C 0 0 0 0 0 0 -0.8125 1.1264 2.4700 C 0 0 0 0 0 0 -2.0232 1.6715 2.1805 O 0 0 0 0 0 0 3.0723 -0.5559 3.3774 C 0 0 0 0 0 0 4.3715 1.4112 2.5791 C 0 0 0 0 0 0 5.3025 2.5538 3.0196 C 0 0 0 0 0 0 6.4696 2.0255 3.7165 N 0 0 0 0 0 0 6.1797 1.1344 4.8360 C 0 0 0 0 0 0 5.2498 -0.0100 4.4006 C 0 0 0 0 0 0 7.7304 2.2792 3.2881 C 0 0 0 0 0 0 8.1178 3.6214 3.0817 C 0 0 0 0 0 0 9.4166 3.9350 2.6447 C 0 0 0 0 0 0 10.3401 2.9042 2.4045 C 0 0 0 0 0 0 9.9632 1.5621 2.5955 C 0 0 0 0 0 0 8.6556 1.2289 3.0343 C 0 0 0 0 0 0 8.2271 -0.0763 3.1969 O 0 0 0 0 0 0 9.1676 -1.1245 3.0014 C 0 0 0 0 0 0 -0.7805 1.5230 -2.4060 H 0 0 0 0 0 0 -0.1024 0.0479 -3.0911 H 0 0 0 0 0 0 -1.5904 -0.0212 -2.1507 H 0 0 0 0 0 0 0.3600 -0.8254 -0.7923 H 0 0 0 0 0 0 1.1738 0.7251 -1.0485 H 0 0 0 0 0 0 1.9023 -0.2555 0.9247 H 0 0 0 0 0 0 1.1736 0.3950 5.1361 H 0 0 0 0 0 0 -1.0308 1.3800 4.5987 H 0 0 0 0 0 0 -2.1786 1.6366 1.2453 H 0 0 0 0 0 0 2.9564 -1.2432 4.2179 H 0 0 0 0 0 0 3.4471 -1.1514 2.5425 H 0 0 0 0 0 0 4.8552 0.8302 1.7914 H 0 0 0 0 0 0 3.4696 1.8433 2.1438 H 0 0 0 0 0 0 4.7784 3.2484 3.6786 H 0 0 0 0 0 0 5.6063 3.1315 2.1439 H 0 0 0 0 0 0 5.7158 1.7193 5.6320 H 0 0 0 0 0 0 7.1006 0.7339 5.2649 H 0 0 0 0 0 0 4.9716 -0.5990 5.2761 H 0 0 0 0 0 0 5.7802 -0.6835 3.7251 H 0 0 0 0 0 0 7.4260 4.4277 3.2759 H 0 0 0 0 0 0 9.7063 4.9662 2.4989 H 0 0 0 0 0 0 11.3402 3.1428 2.0698 H 0 0 0 0 0 0 10.7041 0.8056 2.3876 H 0 0 0 0 0 0 10.0168 -1.0327 3.6804 H 0 0 0 0 0 0 8.6884 -2.0820 3.2049 H 0 0 0 0 0 0 9.5282 -1.1513 1.9722 H 0 0 0 0 0 0 4.0369 0.5170 3.7222 N 0 3 0 0 0 0 3.5801 1.1090 4.3999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 51 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02490837 > 37.8179 > 5.53956e-05 > 1 > ZINC02490837-809 $$$$ ZINC02495852 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.3946 5.0099 -11.3718 C 0 0 0 0 0 0 -4.7467 3.7468 -11.4127 O 0 0 0 0 0 0 -4.0622 3.3286 -10.2935 C 0 0 0 0 0 0 -3.4255 2.0761 -10.3672 C 0 0 0 0 0 0 -2.7027 1.5680 -9.2715 C 0 0 0 0 0 0 -2.5992 2.3032 -8.0719 C 0 0 0 0 0 0 -3.2389 3.5622 -7.9951 C 0 0 0 0 0 0 -3.9621 4.0709 -9.0923 C 0 0 0 0 0 0 -1.8323 1.7219 -6.9546 C 0 0 0 0 0 0 -1.6543 2.2670 -5.7348 C 0 0 0 0 0 0 -0.8820 1.6570 -4.6622 C 0 0 0 0 0 0 -0.8453 2.2711 -3.4621 C 0 0 0 0 0 0 -0.0895 1.7491 -2.2496 C 0 0 0 0 0 0 0.8833 0.0498 -3.7399 C 0 0 0 0 0 0 -0.1202 0.3495 -4.8686 C 0 0 0 0 0 0 0.9341 -0.3205 -1.2503 C 0 0 0 0 0 0 2.2556 0.3403 -0.7875 C 0 0 1 0 0 0 2.0922 1.3847 -0.5185 H 0 0 0 0 0 0 2.7996 -0.3672 0.4400 C 0 0 0 0 0 0 3.4977 -1.5896 0.3132 C 0 0 0 0 0 0 3.9918 -2.2465 1.4566 C 0 0 0 0 0 0 3.7914 -1.6866 2.7322 C 0 0 0 0 0 0 3.0982 -0.4688 2.8650 C 0 0 0 0 0 0 2.6032 0.1899 1.7228 C 0 0 0 0 0 0 3.1860 0.3086 -1.8446 O 0 0 0 0 0 0 -6.1624 5.0394 -10.5975 H 0 0 0 0 0 0 -4.6817 5.8187 -11.2063 H 0 0 0 0 0 0 -5.8845 5.1938 -12.3280 H 0 0 0 0 0 0 -3.4947 1.5002 -11.2788 H 0 0 0 0 0 0 -2.2277 0.6026 -9.3663 H 0 0 0 0 0 0 -3.1898 4.1649 -7.1026 H 0 0 0 0 0 0 -4.4327 5.0364 -8.9879 H 0 0 0 0 0 0 -1.3838 0.7640 -7.1717 H 0 0 0 0 0 0 -2.1125 3.2240 -5.5345 H 0 0 0 0 0 0 -1.3637 3.2116 -3.3226 H 0 0 0 0 0 0 -0.7115 1.8764 -1.3622 H 0 0 0 0 0 0 0.8027 2.3636 -2.1220 H 0 0 0 0 0 0 1.7629 0.6812 -3.8745 H 0 0 0 0 0 0 1.2238 -0.9845 -3.8129 H 0 0 0 0 0 0 0.4159 0.3802 -5.8189 H 0 0 0 0 0 0 -0.8491 -0.4587 -4.9491 H 0 0 0 0 0 0 1.1055 -1.3760 -1.4693 H 0 0 0 0 0 0 0.2315 -0.3076 -0.4152 H 0 0 0 0 0 0 3.6632 -2.0319 -0.6595 H 0 0 0 0 0 0 4.5287 -3.1800 1.3580 H 0 0 0 0 0 0 4.1737 -2.1900 3.6097 H 0 0 0 0 0 0 2.9512 -0.0404 3.8470 H 0 0 0 0 0 0 2.0781 1.1261 1.8480 H 0 0 0 0 0 0 4.0386 0.5396 -1.4917 H 0 0 0 0 0 0 0.2593 0.3148 -2.4194 N 0 3 1 0 0 0 -0.6268 -0.1662 -2.4761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02495852 > 17_R_25_16_19_18 > 50_R_16_13_14_51 > 33.2978 > 5.88914e-05 > 1 > 17_R_25_16_19_18 > 50_R_16_13_14_51 > 17_R_25_16_19_18 > 50_R_16_13_14_51 > ZINC02495852-810 $$$$ ZINC02496137 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -0.5878 0.9162 -0.3737 C 0 0 0 0 0 0 -1.2116 1.4079 0.9170 C 0 0 0 0 0 0 -2.6159 1.4710 1.0354 C 0 0 0 0 0 0 -3.2082 1.9252 2.2287 C 0 0 0 0 0 0 -2.3893 2.3153 3.3012 C 0 0 0 0 0 0 -0.9462 2.2514 3.2068 C 0 0 0 0 0 0 -0.3858 1.7934 1.9949 C 0 0 0 0 0 0 -0.4678 2.7071 4.4754 C 0 0 0 0 0 0 -1.5623 3.0227 5.2734 C 0 0 0 0 0 0 -2.6902 2.8004 4.5831 N 0 0 0 0 0 0 -3.9836 3.0147 5.2217 C 0 0 0 0 0 0 -3.9066 3.9242 6.4591 C 0 0 0 0 0 0 -1.4942 3.5657 6.6924 C 0 0 2 0 0 0 -1.2389 4.6202 6.5715 H 0 0 0 0 0 0 -0.3576 2.8673 7.4810 C 0 0 0 0 0 0 0.8554 2.4305 6.6234 C 0 0 0 0 0 0 0.8427 2.9506 5.1717 C 0 0 0 0 0 0 -2.9002 3.9823 8.7571 C 0 0 0 0 0 0 -2.3962 5.4311 8.9573 C 0 0 2 0 0 0 -1.3468 5.5240 8.6742 H 0 0 0 0 0 0 -2.5464 5.9075 10.4094 C 0 0 0 0 0 0 -1.8264 7.1254 10.5061 O 0 0 0 0 0 0 -1.7900 7.7692 11.7237 C 0 0 0 0 0 0 -2.4455 7.3070 12.8933 C 0 0 0 0 0 0 -2.3517 8.0341 14.0963 C 0 0 0 0 0 0 -1.6059 9.2262 14.1467 C 0 0 0 0 0 0 -0.9529 9.6919 12.9909 C 0 0 0 0 0 0 -1.0468 8.9653 11.7884 C 0 0 0 0 0 0 -3.1793 6.2909 8.1627 O 0 0 0 0 0 0 -0.4630 -0.1666 -0.3449 H 0 0 0 0 0 0 0.3906 1.3698 -0.5358 H 0 0 0 0 0 0 -1.2152 1.1648 -1.2306 H 0 0 0 0 0 0 -3.2427 1.1706 0.2061 H 0 0 0 0 0 0 -4.2833 1.9729 2.3074 H 0 0 0 0 0 0 0.6887 1.7379 1.8994 H 0 0 0 0 0 0 -4.3920 2.0375 5.4845 H 0 0 0 0 0 0 -4.6643 3.4452 4.4847 H 0 0 0 0 0 0 -4.8684 3.9221 6.9741 H 0 0 0 0 0 0 -3.7262 4.9492 6.1321 H 0 0 0 0 0 0 -0.7437 1.9626 7.9531 H 0 0 0 0 0 0 -0.0187 3.5054 8.2979 H 0 0 0 0 0 0 0.8729 1.3396 6.5832 H 0 0 0 0 0 0 1.7889 2.7157 7.1115 H 0 0 0 0 0 0 1.6509 2.4753 4.6130 H 0 0 0 0 0 0 1.0732 4.0172 5.1607 H 0 0 0 0 0 0 -3.9282 3.8956 9.1137 H 0 0 0 0 0 0 -2.3187 3.3209 9.4010 H 0 0 0 0 0 0 -3.5974 6.0377 10.6762 H 0 0 0 0 0 0 -2.1087 5.1749 11.0900 H 0 0 0 0 0 0 -3.0294 6.4001 12.9017 H 0 0 0 0 0 0 -2.8537 7.6788 14.9850 H 0 0 0 0 0 0 -1.5351 9.7838 15.0703 H 0 0 0 0 0 0 -0.3799 10.6076 13.0267 H 0 0 0 0 0 0 -0.5411 9.3329 10.9074 H 0 0 0 0 0 0 -3.0019 7.1840 8.4480 H 0 0 0 0 0 0 -2.8185 3.4606 7.3585 N 0 3 1 0 0 0 -2.9802 2.4676 7.4317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 56 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 56 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02496137 > 13_S_56_9_15_14 > 19_R_29_21_18_20 > 56_R_13_18_12_57 > 51.8474 > 7.28684e-05 > 1 > 13_S_56_9_15_14 > 19_R_29_21_18_20 > 56_R_13_18_12_57 > 13_S_56_9_15_14 > 19_R_29_21_18_20 > 56_R_13_18_12_57 > ZINC02496137-811 $$$$ ZINC02498136 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.2931 10.8684 -0.3263 C 0 0 0 0 0 0 -4.7586 11.0082 -1.6333 O 0 0 0 0 0 0 -3.4009 10.8586 -1.8173 C 0 0 0 0 0 0 -2.5307 10.3177 -0.8412 C 0 0 0 0 0 0 -1.1522 10.1767 -1.1104 C 0 0 0 0 0 0 -0.6295 10.6015 -2.3514 C 0 0 0 0 0 0 -1.4866 11.1454 -3.3375 C 0 0 0 0 0 0 -2.8630 11.2561 -3.0603 C 0 0 0 0 0 0 -3.6721 11.7678 -4.0284 O 0 0 0 0 0 0 -1.0720 11.5750 -4.5808 O 0 0 0 0 0 0 0.3207 11.6115 -4.8570 C 0 0 0 0 0 0 -0.2419 9.5554 -0.0674 C 0 0 0 0 0 0 0.1578 7.4875 1.2232 C 0 0 0 0 0 0 -0.1492 5.9825 1.3200 C 0 0 0 0 0 0 0.3370 5.2093 0.0795 C 0 0 0 0 0 0 -0.2023 5.8782 -1.1990 C 0 0 0 0 0 0 0.1020 7.3864 -1.2418 C 0 0 0 0 0 0 1.8560 5.0553 0.0540 C 0 0 0 0 0 0 2.2563 3.7762 0.1002 C 0 0 0 0 0 0 1.0804 2.9291 0.1604 C 0 0 0 0 0 0 -0.0519 3.7449 0.1488 C 0 0 0 0 0 0 -1.3449 3.1900 0.1974 C 0 0 0 0 0 0 -1.4653 1.7837 0.2588 C 0 0 0 0 0 0 -0.3137 0.9605 0.2708 C 0 0 0 0 0 0 0.9780 1.5296 0.2213 C 0 0 0 0 0 0 -4.7931 11.5279 0.3843 H 0 0 0 0 0 0 -6.3485 11.1414 -0.3413 H 0 0 0 0 0 0 -5.2261 9.8377 0.0231 H 0 0 0 0 0 0 -2.9194 10.0053 0.1159 H 0 0 0 0 0 0 0.4285 10.5019 -2.5422 H 0 0 0 0 0 0 -3.1602 12.0162 -4.7851 H 0 0 0 0 0 0 0.4791 12.0350 -5.8490 H 0 0 0 0 0 0 0.8542 12.2402 -4.1426 H 0 0 0 0 0 0 0.7540 10.6107 -4.8547 H 0 0 0 0 0 0 -0.4986 9.9933 0.8994 H 0 0 0 0 0 0 0.7999 9.8217 -0.2575 H 0 0 0 0 0 0 -0.2624 7.9894 2.0967 H 0 0 0 0 0 0 1.2361 7.6539 1.2592 H 0 0 0 0 0 0 -1.2246 5.8415 1.4402 H 0 0 0 0 0 0 0.3045 5.5644 2.2213 H 0 0 0 0 0 0 0.2137 5.3869 -2.0812 H 0 0 0 0 0 0 -1.2815 5.7289 -1.2626 H 0 0 0 0 0 0 -0.3608 7.8033 -2.1374 H 0 0 0 0 0 0 1.1762 7.5501 -1.3437 H 0 0 0 0 0 0 2.5350 5.8934 0.0035 H 0 0 0 0 0 0 3.2687 3.3967 0.0947 H 0 0 0 0 0 0 -2.2277 3.8113 0.1877 H 0 0 0 0 0 0 -2.4450 1.3282 0.2966 H 0 0 0 0 0 0 -0.4232 -0.1139 0.3177 H 0 0 0 0 0 0 1.8590 0.9038 0.2296 H 0 0 0 0 0 0 -0.4027 8.0784 -0.0221 N 0 3 0 0 0 0 -1.4007 7.9175 0.0026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02498136 > 60.0818 > 8.16047e-05 > 1 > ZINC02498136-812 $$$$ ZINC02499178 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.7105 0.6352 -2.3793 C 0 0 0 0 0 0 0.6892 0.4870 -2.3823 C 0 0 0 0 0 0 1.5009 1.4390 -1.7362 C 0 0 0 0 0 0 0.9141 2.5481 -1.0881 C 0 0 0 0 0 0 -0.4916 2.6876 -1.0796 C 0 0 0 0 0 0 -1.3006 1.7335 -1.7262 C 0 0 0 0 0 0 1.7932 3.5775 -0.4006 C 0 0 0 0 0 0 1.6179 5.3192 -2.1958 C 0 0 0 0 0 0 1.9365 5.1249 -3.6916 C 0 0 0 0 0 0 2.4902 3.8306 -3.8780 O 0 0 0 0 0 0 3.7380 5.0813 -0.8204 C 0 0 0 0 0 0 3.4506 6.1033 0.3077 C 0 0 0 0 0 0 4.7570 6.6522 0.9072 C 0 0 0 0 0 0 5.6689 7.2682 -0.1721 C 0 0 0 0 0 0 5.9451 6.2538 -1.2992 C 0 0 0 0 0 0 4.6377 5.7167 -1.9045 C 0 0 0 0 0 0 6.9562 7.8198 0.4223 C 0 0 0 0 0 0 7.8804 6.9652 1.0648 C 0 0 0 0 0 0 9.0691 7.4857 1.6121 C 0 0 0 0 0 0 9.3427 8.8634 1.5215 C 0 0 0 0 0 0 8.4267 9.7204 0.8832 C 0 0 0 0 0 0 7.2377 9.2009 0.3356 C 0 0 0 0 0 0 -1.3331 -0.0999 -2.8710 H 0 0 0 0 0 0 1.1371 -0.3635 -2.8779 H 0 0 0 0 0 0 2.5730 1.3023 -1.7471 H 0 0 0 0 0 0 -0.9669 3.5173 -0.5753 H 0 0 0 0 0 0 -2.3772 1.8364 -1.7173 H 0 0 0 0 0 0 1.1972 4.1831 0.2842 H 0 0 0 0 0 0 2.5093 3.0311 0.2158 H 0 0 0 0 0 0 0.5742 5.0455 -2.0407 H 0 0 0 0 0 0 1.6826 6.3704 -1.9150 H 0 0 0 0 0 0 1.0331 5.2422 -4.2940 H 0 0 0 0 0 0 2.6490 5.8699 -4.0492 H 0 0 0 0 0 0 2.4833 3.6208 -4.8084 H 0 0 0 0 0 0 4.3238 4.2700 -0.3828 H 0 0 0 0 0 0 2.8607 6.9413 -0.0645 H 0 0 0 0 0 0 2.8696 5.6510 1.1119 H 0 0 0 0 0 0 5.2829 5.8512 1.4287 H 0 0 0 0 0 0 4.5286 7.4044 1.6646 H 0 0 0 0 0 0 5.1327 8.1108 -0.6129 H 0 0 0 0 0 0 6.5425 5.4227 -0.9220 H 0 0 0 0 0 0 6.5456 6.7274 -2.0780 H 0 0 0 0 0 0 4.8764 4.9879 -2.6810 H 0 0 0 0 0 0 4.1284 6.5460 -2.3953 H 0 0 0 0 0 0 7.6887 5.9057 1.1445 H 0 0 0 0 0 0 9.7737 6.8293 2.1025 H 0 0 0 0 0 0 10.2550 9.2630 1.9415 H 0 0 0 0 0 0 8.6380 10.7781 0.8144 H 0 0 0 0 0 0 6.5476 9.8755 -0.1502 H 0 0 0 0 0 0 2.5043 4.4472 -1.3760 N 0 3 1 0 0 0 2.8082 3.8075 -2.1126 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02499178 > 50_S_11_8_7_51 > 37.2427 > 6.12909e-05 > 1 > 50_S_11_8_7_51 > 50_S_11_8_7_51 > ZINC02499178-813 $$$$ ZINC02500471 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.0939 6.1343 -2.0625 C 0 0 0 0 0 0 2.1792 6.3619 -1.1951 C 0 0 0 0 0 0 3.1255 5.3442 -0.9680 C 0 0 0 0 0 0 2.9868 4.0908 -1.6028 C 0 0 0 0 0 0 1.9040 3.8720 -2.4829 C 0 0 0 0 0 0 0.9579 4.8904 -2.7075 C 0 0 0 0 0 0 4.0092 2.9927 -1.3516 C 0 0 0 0 0 0 3.8196 2.1924 -0.0331 C 0 0 1 0 0 0 2.4343 1.5972 0.1467 C 0 0 0 0 0 0 1.1838 2.2309 0.2848 C 0 0 0 0 0 0 0.0424 1.4155 0.4615 C 0 0 0 0 0 0 0.1618 0.0046 0.5155 C 0 0 0 0 0 0 1.4273 -0.6139 0.4006 C 0 0 0 0 0 0 2.5439 0.2199 0.2189 C 0 0 0 0 0 0 3.9660 -0.1696 0.1223 C 0 0 0 0 0 0 4.4119 -1.3139 0.2164 O 0 0 0 0 0 0 4.6675 0.9746 -0.0317 N 0 0 0 0 0 0 6.1318 1.0456 -0.0026 C 0 0 0 0 0 0 6.6860 0.7902 1.4142 C 0 0 0 0 0 0 8.2217 0.8310 1.4742 C 0 0 0 0 0 0 8.5053 1.4348 3.8727 C 0 0 0 0 0 0 9.0727 0.9601 5.2235 C 0 0 0 0 0 0 10.4541 0.6686 5.0657 O 0 0 0 0 0 0 10.6962 -0.3811 4.1401 C 0 0 0 0 0 0 10.1849 0.0535 2.7539 C 0 0 0 0 0 0 4.1447 3.0116 1.0727 O 0 0 0 0 0 0 0.3686 6.9161 -2.2390 H 0 0 0 0 0 0 2.2865 7.3213 -0.7093 H 0 0 0 0 0 0 3.9595 5.5347 -0.3075 H 0 0 0 0 0 0 1.7833 2.9207 -2.9818 H 0 0 0 0 0 0 0.1270 4.7181 -3.3770 H 0 0 0 0 0 0 5.0030 3.4384 -1.3943 H 0 0 0 0 0 0 3.9618 2.3030 -2.1959 H 0 0 0 0 0 0 1.0874 3.3069 0.2462 H 0 0 0 0 0 0 -0.9323 1.8731 0.5573 H 0 0 0 0 0 0 -0.7217 -0.6030 0.6535 H 0 0 0 0 0 0 1.5369 -1.6881 0.4561 H 0 0 0 0 0 0 6.5281 0.3119 -0.7069 H 0 0 0 0 0 0 6.4613 2.0226 -0.3551 H 0 0 0 0 0 0 6.2583 1.5337 2.0877 H 0 0 0 0 0 0 6.3394 -0.1823 1.7675 H 0 0 0 0 0 0 8.6076 0.1453 0.7171 H 0 0 0 0 0 0 8.5909 1.8231 1.2062 H 0 0 0 0 0 0 8.9704 2.3832 3.5961 H 0 0 0 0 0 0 7.4389 1.6307 3.9888 H 0 0 0 0 0 0 8.5385 0.0826 5.5923 H 0 0 0 0 0 0 8.9585 1.7409 5.9765 H 0 0 0 0 0 0 10.2125 -1.3014 4.4724 H 0 0 0 0 0 0 11.7679 -0.5809 4.1022 H 0 0 0 0 0 0 10.3395 -0.7575 2.0399 H 0 0 0 0 0 0 10.7727 0.9026 2.3987 H 0 0 0 0 0 0 3.4085 3.5966 1.1976 H 0 0 0 0 0 0 8.7465 0.4255 2.8054 N 0 3 0 0 0 0 8.2423 -0.4128 3.0652 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 53 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02500471 > 8_R_26_17_9_7 > 63.4522 > 5.86376e-05 > 1 > 8_R_26_17_9_7 > 8_R_26_17_9_7 > ZINC02500471-814 $$$$ ZINC02500873 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.7827 -4.0285 3.6806 C 0 0 0 0 0 0 5.4838 -2.6738 3.8361 C 0 0 0 0 0 0 4.8344 -1.5746 2.9841 C 0 0 0 0 0 0 5.5380 -0.2185 3.1380 C 0 0 0 0 0 0 4.8833 0.7842 2.3137 N 0 0 0 0 0 0 5.3043 2.0468 2.1687 C 0 0 0 0 0 0 6.3061 2.4596 2.7496 O 0 0 0 0 0 0 4.4569 2.8329 1.2712 C 0 0 0 0 0 0 4.1771 4.1334 1.4056 C 0 0 0 0 0 0 3.4300 4.6164 0.3441 N 0 0 0 0 0 0 3.2010 3.4851 -0.5313 O 0 0 0 0 0 0 3.9233 2.3561 -0.0472 C 0 0 2 0 0 0 4.7711 2.1806 -0.7114 H 0 0 0 0 0 0 3.0426 1.1151 0.0168 C 0 0 0 0 0 0 1.7992 1.1646 0.6818 C 0 0 0 0 0 0 1.0101 0.0038 0.7973 C 0 0 0 0 0 0 1.4619 -1.2119 0.2488 C 0 0 0 0 0 0 2.7006 -1.2656 -0.4188 C 0 0 0 0 0 0 3.4895 -0.1047 -0.5352 C 0 0 0 0 0 0 4.4256 5.0217 2.5582 C 0 0 0 0 0 0 4.1754 4.5960 3.8815 C 0 0 0 0 0 0 4.4082 5.4698 4.9616 C 0 0 0 0 0 0 4.8879 6.7725 4.7246 C 0 0 0 0 0 0 5.1354 7.2019 3.4064 C 0 0 0 0 0 0 4.9037 6.3288 2.3255 C 0 0 0 0 0 0 3.7372 -3.9703 3.9851 H 0 0 0 0 0 0 4.8120 -4.3729 2.6463 H 0 0 0 0 0 0 5.2646 -4.7887 4.2961 H 0 0 0 0 0 0 6.5342 -2.7787 3.5606 H 0 0 0 0 0 0 5.4698 -2.3798 4.8866 H 0 0 0 0 0 0 3.7839 -1.4748 3.2621 H 0 0 0 0 0 0 4.8487 -1.8753 1.9353 H 0 0 0 0 0 0 6.5870 -0.2990 2.8463 H 0 0 0 0 0 0 5.5206 0.1067 4.1798 H 0 0 0 0 0 0 4.0530 0.5078 1.8048 H 0 0 0 0 0 0 2.5396 5.0328 0.5826 H 0 0 0 0 0 0 1.4531 2.0969 1.1052 H 0 0 0 0 0 0 0.0571 0.0467 1.3050 H 0 0 0 0 0 0 0.8555 -2.1022 0.3354 H 0 0 0 0 0 0 3.0452 -2.1980 -0.8428 H 0 0 0 0 0 0 4.4421 -0.1567 -1.0434 H 0 0 0 0 0 0 3.8068 3.5999 4.0767 H 0 0 0 0 0 0 4.2226 5.1380 5.9727 H 0 0 0 0 0 0 5.0703 7.4405 5.5540 H 0 0 0 0 0 0 5.5082 8.1992 3.2237 H 0 0 0 0 0 0 5.1029 6.6611 1.3167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02500873 > 12_R_11_8_14_13 > 37.8612 > 9.14909e-05 > 1 > 12_R_11_8_14_13 > 12_R_11_8_14_13 > ZINC02500873-815 $$$$ ZINC02500889 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.4397 -4.9324 4.4404 C 0 0 0 0 0 0 4.8897 -3.8689 3.6813 O 0 0 0 0 0 0 5.5615 -2.6398 3.8963 C 0 0 0 0 0 0 4.8924 -1.5645 3.0337 C 0 0 0 0 0 0 5.5530 -0.1874 3.1907 C 0 0 0 0 0 0 4.8851 0.7987 2.3544 N 0 0 0 0 0 0 5.2900 2.0656 2.1992 C 0 0 0 0 0 0 6.2842 2.4947 2.7815 O 0 0 0 0 0 0 4.4384 2.8337 1.2896 C 0 0 0 0 0 0 4.1565 4.1358 1.4009 C 0 0 0 0 0 0 3.4050 4.5982 0.3334 N 0 0 0 0 0 0 3.1752 3.4509 -0.5206 O 0 0 0 0 0 0 3.8995 2.3315 -0.0175 C 0 0 2 0 0 0 4.7442 2.1426 -0.6819 H 0 0 0 0 0 0 3.0190 1.0923 0.0754 C 0 0 0 0 0 0 1.7763 1.1568 0.7403 C 0 0 0 0 0 0 0.9896 -0.0020 0.8868 C 0 0 0 0 0 0 1.4434 -1.2308 0.3701 C 0 0 0 0 0 0 2.6809 -1.2994 -0.2981 C 0 0 0 0 0 0 3.4670 -0.1403 -0.4466 C 0 0 0 0 0 0 4.4069 5.0456 2.5361 C 0 0 0 0 0 0 4.1549 4.6458 3.8671 C 0 0 0 0 0 0 4.3890 5.5396 4.9304 C 0 0 0 0 0 0 4.8715 6.8366 4.6687 C 0 0 0 0 0 0 5.1206 7.2402 3.3426 C 0 0 0 0 0 0 4.8876 6.3470 2.2785 C 0 0 0 0 0 0 4.8880 -5.8505 4.2381 H 0 0 0 0 0 0 6.4850 -5.1048 4.1802 H 0 0 0 0 0 0 5.3738 -4.7300 5.5103 H 0 0 0 0 0 0 6.6151 -2.7357 3.6286 H 0 0 0 0 0 0 5.5104 -2.3627 4.9507 H 0 0 0 0 0 0 3.8362 -1.5009 3.2991 H 0 0 0 0 0 0 4.9294 -1.8741 1.9883 H 0 0 0 0 0 0 6.6080 -0.2414 2.9151 H 0 0 0 0 0 0 5.5118 0.1394 4.2312 H 0 0 0 0 0 0 4.0586 0.5069 1.8469 H 0 0 0 0 0 0 2.5145 5.0173 0.5670 H 0 0 0 0 0 0 1.4294 2.0988 1.1410 H 0 0 0 0 0 0 0.0377 0.0516 1.3955 H 0 0 0 0 0 0 0.8404 -2.1205 0.4828 H 0 0 0 0 0 0 3.0273 -2.2428 -0.6959 H 0 0 0 0 0 0 4.4192 -0.2043 -0.9541 H 0 0 0 0 0 0 3.7838 3.6544 4.0807 H 0 0 0 0 0 0 4.2017 5.2279 5.9475 H 0 0 0 0 0 0 5.0547 7.5201 5.4852 H 0 0 0 0 0 0 5.4954 8.2331 3.1410 H 0 0 0 0 0 0 5.0876 6.6594 1.2635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02500889 > 13_R_12_9_15_14 > 38.6542 > 0.000100206 > 1 > 13_R_12_9_15_14 > 13_R_12_9_15_14 > ZINC02500889-816 $$$$ ZINC02501036 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.2123 7.2719 5.6618 C 0 0 0 0 0 0 -0.2520 6.1386 5.2712 C 0 0 0 0 0 0 -0.0932 5.1121 6.4027 C 0 0 0 0 0 0 -0.6757 5.4719 3.9697 C 0 0 0 0 0 0 0.1735 5.5162 2.8438 C 0 0 0 0 0 0 -0.2133 4.9028 1.6368 C 0 0 0 0 0 0 -1.4539 4.2384 1.5396 C 0 0 0 0 0 0 -2.3021 4.1907 2.6660 C 0 0 0 0 0 0 -1.9165 4.8054 3.8729 C 0 0 0 0 0 0 -1.8474 3.5429 0.2422 C 0 0 1 0 0 0 -1.4257 4.0835 -0.6069 H 0 0 0 0 0 0 -1.4152 2.1159 0.1653 C 0 0 0 0 0 0 -2.4872 1.3370 -0.0171 C 0 0 0 0 0 0 -3.6480 2.0793 -0.1486 N 0 0 0 0 0 0 -3.2644 3.4590 0.0777 O 0 0 0 0 0 0 -2.5426 -0.1235 -0.2024 C 0 0 0 0 0 0 -1.7437 -0.7541 -1.1803 C 0 0 0 0 0 0 -1.7950 -2.1527 -1.3373 C 0 0 0 0 0 0 -2.6468 -2.9227 -0.5216 C 0 0 0 0 0 0 -3.4504 -2.2941 0.4497 C 0 0 0 0 0 0 -3.4007 -0.8952 0.6088 C 0 0 0 0 0 0 -0.0230 1.7033 0.3214 C 0 0 0 0 0 0 0.9419 2.3102 -0.1390 O 0 0 0 0 0 0 0.1338 0.6045 1.0735 N 0 0 0 0 0 0 1.4234 0.0168 1.4239 C 0 0 0 0 0 0 2.2043 0.8922 2.4172 C 0 0 0 0 0 0 3.4663 0.2694 2.8408 C 0 0 0 0 0 0 4.4570 -0.2245 3.1750 N 0 0 0 0 0 0 -2.2191 6.9009 5.8544 H 0 0 0 0 0 0 -0.8710 7.7841 6.5615 H 0 0 0 0 0 0 -1.2801 8.0147 4.8662 H 0 0 0 0 0 0 0.7275 6.5910 5.1085 H 0 0 0 0 0 0 0.2655 5.5869 7.3162 H 0 0 0 0 0 0 -1.0368 4.6183 6.6353 H 0 0 0 0 0 0 0.6267 4.3402 6.1289 H 0 0 0 0 0 0 1.1277 6.0199 2.8978 H 0 0 0 0 0 0 0.4513 4.9343 0.7846 H 0 0 0 0 0 0 -3.2536 3.6837 2.6045 H 0 0 0 0 0 0 -2.5791 4.7643 4.7248 H 0 0 0 0 0 0 -4.4175 1.8506 0.4654 H 0 0 0 0 0 0 -1.0931 -0.1682 -1.8146 H 0 0 0 0 0 0 -1.1837 -2.6341 -2.0872 H 0 0 0 0 0 0 -2.6875 -3.9957 -0.6451 H 0 0 0 0 0 0 -4.1064 -2.8864 1.0715 H 0 0 0 0 0 0 -4.0174 -0.4229 1.3594 H 0 0 0 0 0 0 -0.7051 0.1380 1.3875 H 0 0 0 0 0 0 1.2490 -0.9689 1.8565 H 0 0 0 0 0 0 2.0142 -0.1401 0.5193 H 0 0 0 0 0 0 2.4503 1.8593 1.9783 H 0 0 0 0 0 0 1.6144 1.0823 3.3135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 3 0 0 0 M END > ZINC02501036 > 10_S_15_12_7_11 > 27.8355 > 6.27698e-05 > 1 > 10_S_15_12_7_11 > 10_S_15_12_7_11 > ZINC02501036-817 $$$$ ZINC02501042 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.9639 -4.6748 -5.3247 C 0 0 0 0 0 0 -1.0401 -3.5334 -4.8742 C 0 0 0 0 0 0 -0.7553 -2.5465 -6.0159 C 0 0 0 0 0 0 -1.5905 -2.8194 -3.6475 C 0 0 0 0 0 0 -0.8551 -2.8149 -2.4436 C 0 0 0 0 0 0 -1.3551 -2.1506 -1.3074 C 0 0 0 0 0 0 -2.5960 -1.4818 -1.3597 C 0 0 0 0 0 0 -3.3316 -1.4851 -2.5639 C 0 0 0 0 0 0 -2.8332 -2.1515 -3.6999 C 0 0 0 0 0 0 -3.1073 -0.7269 -0.1383 C 0 0 1 0 0 0 -2.8089 -1.2538 0.7695 H 0 0 0 0 0 0 -2.6283 0.6848 -0.0557 C 0 0 0 0 0 0 -3.6801 1.5108 -0.0422 C 0 0 0 0 0 0 -4.8792 0.8192 -0.0351 N 0 0 0 0 0 0 -4.5294 -0.5837 -0.1442 O 0 0 0 0 0 0 -3.6967 2.9786 0.0877 C 0 0 0 0 0 0 -2.9970 3.6158 1.1348 C 0 0 0 0 0 0 -3.0115 5.0201 1.2401 C 0 0 0 0 0 0 -3.7277 5.7898 0.3029 C 0 0 0 0 0 0 -4.4320 5.1553 -0.7390 C 0 0 0 0 0 0 -4.4189 3.7508 -0.8464 C 0 0 0 0 0 0 -1.2116 1.0384 -0.0328 C 0 0 0 0 0 0 -0.3520 0.4272 0.5998 O 0 0 0 0 0 0 -0.9083 2.0864 -0.8132 N 0 0 0 0 0 0 0.4378 2.5989 -1.0397 C 0 0 0 0 0 0 1.1183 1.8778 -2.2148 C 0 0 0 0 0 0 2.5394 2.3889 -2.4751 C 0 0 0 0 0 0 3.0674 1.7082 -3.6006 O 0 0 0 0 0 0 4.3970 2.0964 -3.9010 C 0 0 0 0 0 0 -2.9415 -4.3057 -5.6347 H 0 0 0 0 0 0 -1.5342 -5.2197 -6.1655 H 0 0 0 0 0 0 -2.1211 -5.3889 -4.5156 H 0 0 0 0 0 0 -0.0866 -3.9844 -4.5946 H 0 0 0 0 0 0 -1.6650 -2.0550 -6.3610 H 0 0 0 0 0 0 -0.0613 -1.7696 -5.6928 H 0 0 0 0 0 0 -0.3073 -3.0528 -6.8711 H 0 0 0 0 0 0 0.1006 -3.3149 -2.3841 H 0 0 0 0 0 0 -0.7742 -2.1421 -0.3955 H 0 0 0 0 0 0 -4.2814 -0.9745 -2.6186 H 0 0 0 0 0 0 -3.4082 -2.1450 -4.6139 H 0 0 0 0 0 0 -5.5464 1.0440 -0.7598 H 0 0 0 0 0 0 -2.4506 3.0302 1.8610 H 0 0 0 0 0 0 -2.4758 5.5058 2.0431 H 0 0 0 0 0 0 -3.7402 6.8673 0.3862 H 0 0 0 0 0 0 -4.9835 5.7473 -1.4553 H 0 0 0 0 0 0 -4.9577 3.2734 -1.6517 H 0 0 0 0 0 0 -1.6747 2.5474 -1.2805 H 0 0 0 0 0 0 0.3676 3.6672 -1.2460 H 0 0 0 0 0 0 1.0384 2.4980 -0.1332 H 0 0 0 0 0 0 1.1581 0.8054 -2.0162 H 0 0 0 0 0 0 0.5210 2.0004 -3.1189 H 0 0 0 0 0 0 2.5254 3.4636 -2.6634 H 0 0 0 0 0 0 3.1662 2.2132 -1.5991 H 0 0 0 0 0 0 4.7510 1.5460 -4.7727 H 0 0 0 0 0 0 4.4561 3.1614 -4.1294 H 0 0 0 0 0 0 5.0697 1.8781 -3.0705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC02501042 > 10_S_15_12_7_11 > 31.479 > 0.000102763 > 1 > 10_S_15_12_7_11 > 10_S_15_12_7_11 > ZINC02501042-818 $$$$ ZINC02501156 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.8355 7.8347 -3.7849 C 0 0 0 0 0 0 -3.6505 7.2780 -2.6115 C 0 0 0 0 0 0 -3.4492 5.7686 -2.4183 C 0 0 0 0 0 0 -4.2631 5.2146 -1.2404 C 0 0 0 0 0 0 -4.0303 3.7868 -1.0908 N 0 0 0 0 0 0 -4.3380 3.0763 0.0024 C 0 0 0 0 0 0 -4.8785 3.5828 0.9836 O 0 0 0 0 0 0 -3.9599 1.6724 -0.1070 C 0 0 0 0 0 0 -2.7826 1.1866 -0.5160 C 0 0 0 0 0 0 -2.7351 -0.1927 -0.4248 N 0 0 0 0 0 0 -4.0017 -0.5931 0.1575 O 0 0 0 0 0 0 -4.8553 0.5472 0.2980 C 0 0 2 0 0 0 -5.1001 0.6291 1.3557 H 0 0 0 0 0 0 -6.1126 0.4195 -0.5682 C 0 0 0 0 0 0 -6.0016 -0.2840 -1.7895 C 0 0 0 0 0 0 -7.1064 -0.4346 -2.6446 C 0 0 0 0 0 0 -8.3445 0.1251 -2.2909 C 0 0 0 0 0 0 -8.4780 0.8403 -1.0849 C 0 0 0 0 0 0 -7.3650 0.9989 -0.2128 C 0 0 0 0 0 0 -7.5507 1.7371 0.9827 C 0 0 0 0 0 0 -8.8025 2.2961 1.3019 C 0 0 0 0 0 0 -9.8948 2.1261 0.4341 C 0 0 0 0 0 0 -9.7313 1.3990 -0.7579 C 0 0 0 0 0 0 -1.5511 1.9197 -0.8662 C 0 0 0 0 0 0 -0.8536 1.5626 -2.0390 C 0 0 0 0 0 0 0.3163 2.2567 -2.4047 C 0 0 0 0 0 0 0.7941 3.3072 -1.5972 C 0 0 0 0 0 0 0.1044 3.6611 -0.4214 C 0 0 0 0 0 0 -1.0647 2.9673 -0.0535 C 0 0 0 0 0 0 -1.7671 7.6754 -3.6353 H 0 0 0 0 0 0 -3.1175 7.3579 -4.7242 H 0 0 0 0 0 0 -2.9976 8.9072 -3.8967 H 0 0 0 0 0 0 -4.7083 7.4887 -2.7759 H 0 0 0 0 0 0 -3.3710 7.8048 -1.6979 H 0 0 0 0 0 0 -2.3896 5.5633 -2.2556 H 0 0 0 0 0 0 -3.7299 5.2469 -3.3345 H 0 0 0 0 0 0 -5.3300 5.3855 -1.3934 H 0 0 0 0 0 0 -3.9861 5.7321 -0.3195 H 0 0 0 0 0 0 -3.5803 3.2958 -1.8484 H 0 0 0 0 0 0 -1.9862 -0.5708 0.1413 H 0 0 0 0 0 0 -5.0548 -0.7203 -2.0739 H 0 0 0 0 0 0 -7.0032 -0.9814 -3.5704 H 0 0 0 0 0 0 -9.1905 0.0048 -2.9515 H 0 0 0 0 0 0 -6.7453 1.9082 1.6783 H 0 0 0 0 0 0 -8.9203 2.8606 2.2155 H 0 0 0 0 0 0 -10.8549 2.5556 0.6803 H 0 0 0 0 0 0 -10.5735 1.2745 -1.4225 H 0 0 0 0 0 0 -1.2190 0.7603 -2.6646 H 0 0 0 0 0 0 0.8468 1.9836 -3.3055 H 0 0 0 0 0 0 1.6915 3.8398 -1.8781 H 0 0 0 0 0 0 0.4724 4.4646 0.2004 H 0 0 0 0 0 0 -1.5835 3.2449 0.8532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02501156 > 12_R_11_8_14_13 > 39.4257 > 6.50159e-05 > 1 > 12_R_11_8_14_13 > 12_R_11_8_14_13 > ZINC02501156-819 $$$$ ZINC02501172 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.2195 9.1464 -3.9195 C 0 0 0 0 0 0 -3.0549 7.7594 -3.6767 O 0 0 0 0 0 0 -3.7965 7.3093 -2.5561 C 0 0 0 0 0 0 -3.5516 5.8064 -2.3835 C 0 0 0 0 0 0 -4.3155 5.2201 -1.1879 C 0 0 0 0 0 0 -4.0488 3.7955 -1.0538 N 0 0 0 0 0 0 -4.3528 3.0666 0.0284 C 0 0 0 0 0 0 -4.9106 3.5534 1.0099 O 0 0 0 0 0 0 -3.9515 1.6701 -0.0938 C 0 0 0 0 0 0 -2.7644 1.2076 -0.5013 C 0 0 0 0 0 0 -2.6962 -0.1718 -0.4277 N 0 0 0 0 0 0 -3.9604 -0.5991 0.1409 O 0 0 0 0 0 0 -4.8318 0.5262 0.2913 C 0 0 2 0 0 0 -5.0833 0.5905 1.3487 H 0 0 0 0 0 0 -6.0824 0.3915 -0.5833 C 0 0 0 0 0 0 -5.9537 -0.2919 -1.8142 C 0 0 0 0 0 0 -7.0514 -0.4470 -2.6777 C 0 0 0 0 0 0 -8.3001 0.0879 -2.3227 C 0 0 0 0 0 0 -8.4514 0.7829 -1.1070 C 0 0 0 0 0 0 -7.3457 0.9460 -0.2264 C 0 0 0 0 0 0 -7.5494 1.6633 0.9788 C 0 0 0 0 0 0 -8.8117 2.1977 1.2992 C 0 0 0 0 0 0 -9.8965 2.0234 0.4229 C 0 0 0 0 0 0 -9.7150 1.3169 -0.7789 C 0 0 0 0 0 0 -1.5429 1.9645 -0.8341 C 0 0 0 0 0 0 -0.8364 1.6388 -2.0105 C 0 0 0 0 0 0 0.3236 2.3575 -2.3599 C 0 0 0 0 0 0 0.7824 3.4008 -1.5325 C 0 0 0 0 0 0 0.0839 3.7230 -0.3527 C 0 0 0 0 0 0 -1.0754 3.0048 -0.0011 C 0 0 0 0 0 0 -4.2627 9.3910 -4.1240 H 0 0 0 0 0 0 -2.8808 9.7397 -3.0691 H 0 0 0 0 0 0 -2.6299 9.4386 -4.7885 H 0 0 0 0 0 0 -4.8599 7.5025 -2.7069 H 0 0 0 0 0 0 -3.4850 7.8471 -1.6589 H 0 0 0 0 0 0 -2.4818 5.6321 -2.2577 H 0 0 0 0 0 0 -3.8450 5.2912 -3.2990 H 0 0 0 0 0 0 -5.3898 5.3694 -1.3083 H 0 0 0 0 0 0 -4.0230 5.7360 -0.2710 H 0 0 0 0 0 0 -3.5810 3.3229 -1.8129 H 0 0 0 0 0 0 -1.9450 -0.5464 0.1375 H 0 0 0 0 0 0 -4.9986 -0.7089 -2.0997 H 0 0 0 0 0 0 -6.9345 -0.9781 -3.6109 H 0 0 0 0 0 0 -9.1404 -0.0357 -2.9899 H 0 0 0 0 0 0 -6.7506 1.8365 1.6814 H 0 0 0 0 0 0 -8.9434 2.7463 2.2206 H 0 0 0 0 0 0 -10.8647 2.4338 0.6701 H 0 0 0 0 0 0 -10.5516 1.1890 -1.4500 H 0 0 0 0 0 0 -1.1875 0.8424 -2.6517 H 0 0 0 0 0 0 0.8605 2.1096 -3.2643 H 0 0 0 0 0 0 1.6715 3.9530 -1.8019 H 0 0 0 0 0 0 0.4376 4.5214 0.2838 H 0 0 0 0 0 0 -1.6016 3.2582 0.9084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02501172 > 13_R_12_9_15_14 > 40.2266 > 5.88272e-05 > 1 > 13_R_12_9_15_14 > 13_R_12_9_15_14 > ZINC02501172-820 $$$$ ZINC02501455 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -9.4631 0.8547 -5.6169 C 0 0 0 0 0 0 -8.1359 0.1171 -5.4106 C 0 0 0 0 0 0 -7.1564 0.9314 -4.5863 C 0 0 0 0 0 0 -7.1451 0.8137 -3.1821 C 0 0 0 0 0 0 -6.2454 1.5774 -2.4151 C 0 0 0 0 0 0 -5.3472 2.4623 -3.0504 C 0 0 0 0 0 0 -5.3675 2.5886 -4.4565 C 0 0 0 0 0 0 -6.2690 1.8237 -5.2205 C 0 0 0 0 0 0 -4.3584 3.2673 -2.2312 C 0 0 0 0 0 0 -1.9478 3.6081 -1.8246 C 0 0 0 0 0 0 -0.5429 3.0270 -2.0659 C 0 0 0 0 0 0 -0.4338 1.6805 -1.4817 N 0 0 0 0 0 0 -1.4926 0.7366 -1.8759 C 0 0 0 0 0 0 -2.8835 1.3525 -1.6395 C 0 0 0 0 0 0 0.4240 1.4473 0.0088 S 0 0 0 0 0 0 0.6042 -0.0012 0.1649 O 0 0 0 0 0 0 1.5673 2.3677 -0.0187 O 0 0 0 0 0 0 -0.7399 2.0161 1.2458 C 0 0 0 0 0 0 -0.7371 3.3694 1.6362 C 0 0 0 0 0 0 -1.6831 3.8251 2.5757 C 0 0 0 0 0 0 -2.6225 2.9266 3.1253 C 0 0 0 0 0 0 -2.6080 1.5682 2.7425 C 0 0 0 0 0 0 -1.6629 1.1101 1.8034 C 0 0 0 0 0 0 -3.6206 3.4118 4.1576 C 0 0 0 0 0 0 -9.9472 1.0714 -4.6642 H 0 0 0 0 0 0 -9.3130 1.8004 -6.1385 H 0 0 0 0 0 0 -10.1536 0.2549 -6.2105 H 0 0 0 0 0 0 -7.6892 -0.1186 -6.3776 H 0 0 0 0 0 0 -8.3169 -0.8399 -4.9189 H 0 0 0 0 0 0 -7.8367 0.1417 -2.6919 H 0 0 0 0 0 0 -6.2625 1.4752 -1.3388 H 0 0 0 0 0 0 -4.7077 3.2751 -4.9682 H 0 0 0 0 0 0 -6.2888 1.9283 -6.2971 H 0 0 0 0 0 0 -4.6884 3.3375 -1.1926 H 0 0 0 0 0 0 -4.3528 4.2863 -2.6233 H 0 0 0 0 0 0 -2.0993 3.8185 -0.7650 H 0 0 0 0 0 0 -2.0273 4.5651 -2.3437 H 0 0 0 0 0 0 0.2211 3.6852 -1.6470 H 0 0 0 0 0 0 -0.3259 2.9642 -3.1337 H 0 0 0 0 0 0 -1.3577 0.4764 -2.9272 H 0 0 0 0 0 0 -1.3903 -0.2002 -1.3243 H 0 0 0 0 0 0 -3.0827 1.4573 -0.5724 H 0 0 0 0 0 0 -3.6324 0.6594 -2.0255 H 0 0 0 0 0 0 -0.0010 4.0462 1.2255 H 0 0 0 0 0 0 -1.6709 4.8600 2.8903 H 0 0 0 0 0 0 -3.3061 0.8703 3.1848 H 0 0 0 0 0 0 -1.6318 0.0675 1.5195 H 0 0 0 0 0 0 -3.2018 3.3122 5.1599 H 0 0 0 0 0 0 -3.8744 4.4605 3.9987 H 0 0 0 0 0 0 -4.5437 2.8326 4.1166 H 0 0 0 0 0 0 -2.9994 2.6769 -2.3093 N 0 3 0 0 0 0 -2.8218 2.5145 -3.2906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02501455 > 3.72131 > 7.15064e-05 > 1 > ZINC02501455-821 $$$$ ZINC02501658 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.3951 15.7198 -3.1036 C 0 0 0 0 0 0 -0.3326 14.7565 -4.0506 C 0 0 0 0 0 0 -0.5391 13.3619 -3.4415 C 0 0 0 0 0 0 -1.4094 12.2870 -4.6360 S 0 0 0 0 0 0 -0.5188 12.0616 -5.7783 O 0 0 0 0 0 0 -2.7657 12.8130 -4.8177 O 0 0 0 0 0 0 -1.5556 10.7828 -3.8008 N 0 0 0 0 0 0 -2.6276 10.5737 -2.8146 C 0 0 0 0 0 0 -2.0396 10.4589 -1.3981 C 0 0 0 0 0 0 0.1185 9.7475 -2.3032 C 0 0 0 0 0 0 -0.4211 9.8469 -3.7398 C 0 0 0 0 0 0 -0.5101 9.1409 0.0298 C 0 0 0 0 0 0 0.2742 7.8454 0.0786 C 0 0 0 0 0 0 1.6804 7.8638 0.1838 C 0 0 0 0 0 0 2.3998 6.6554 0.1949 C 0 0 0 0 0 0 1.7206 5.4236 0.1034 C 0 0 0 0 0 0 0.3006 5.3875 0.0033 C 0 0 0 0 0 0 -0.4051 6.6112 -0.0005 C 0 0 0 0 0 0 -0.0752 4.0043 -0.0762 C 0 0 0 0 0 0 -1.3000 3.3052 -0.1885 C 0 0 0 0 0 0 -1.3297 1.8991 -0.2542 C 0 0 0 0 0 0 -0.1297 1.1671 -0.2091 C 0 0 0 0 0 0 1.0996 1.8412 -0.0946 C 0 0 0 0 0 0 1.1325 3.2498 -0.0256 C 0 0 0 0 0 0 2.2216 4.1182 0.0959 N 0 0 0 0 0 0 3.6185 3.7297 0.1895 C 0 0 0 0 0 0 4.2681 3.6357 -1.1955 C 0 0 0 0 0 0 -0.1637 15.8733 -2.1799 H 0 0 0 0 0 0 1.3887 15.3532 -2.8438 H 0 0 0 0 0 0 0.5215 16.6965 -3.5732 H 0 0 0 0 0 0 0.2307 14.6678 -4.9816 H 0 0 0 0 0 0 -1.2998 15.1804 -4.3271 H 0 0 0 0 0 0 -1.1465 13.4348 -2.5438 H 0 0 0 0 0 0 0.4224 12.9095 -3.2152 H 0 0 0 0 0 0 -3.1813 9.6728 -3.0846 H 0 0 0 0 0 0 -3.3493 11.3919 -2.8604 H 0 0 0 0 0 0 -2.8424 10.2084 -0.7020 H 0 0 0 0 0 0 -1.6367 11.4209 -1.0759 H 0 0 0 0 0 0 0.6015 10.6820 -2.0128 H 0 0 0 0 0 0 0.8923 8.9785 -2.2811 H 0 0 0 0 0 0 -0.7496 8.8716 -4.1030 H 0 0 0 0 0 0 0.3707 10.1666 -4.4206 H 0 0 0 0 0 0 -1.3611 9.0395 0.7063 H 0 0 0 0 0 0 0.0911 9.9696 0.4095 H 0 0 0 0 0 0 2.2247 8.7949 0.2600 H 0 0 0 0 0 0 3.4775 6.6723 0.2759 H 0 0 0 0 0 0 -1.4829 6.5718 -0.0632 H 0 0 0 0 0 0 -2.2283 3.8546 -0.2234 H 0 0 0 0 0 0 -2.2736 1.3797 -0.3389 H 0 0 0 0 0 0 -0.1517 0.0877 -0.2599 H 0 0 0 0 0 0 2.0157 1.2704 -0.0601 H 0 0 0 0 0 0 4.1475 4.4508 0.8127 H 0 0 0 0 0 0 3.6860 2.7725 0.7075 H 0 0 0 0 0 0 4.2305 4.5931 -1.7153 H 0 0 0 0 0 0 5.3142 3.3394 -1.1154 H 0 0 0 0 0 0 3.7604 2.8972 -1.8170 H 0 0 0 0 0 0 -0.9776 9.4207 -1.3505 N 0 3 0 0 0 0 -1.3918 8.5604 -1.6818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 57 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 57 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02501658 > -19.1234 > 9.65793e-05 > 1 > ZINC02501658-822 $$$$ ZINC02502264 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.7430 4.1278 9.4351 C 0 0 0 0 0 0 2.9031 3.5810 10.0173 C 0 0 0 0 0 0 4.0398 3.3305 9.2236 C 0 0 0 0 0 0 4.0181 3.6208 7.8430 C 0 0 0 0 0 0 2.8560 4.1735 7.2650 C 0 0 0 0 0 0 1.7197 4.4255 8.0588 C 0 0 0 0 0 0 5.2436 3.3715 6.9859 C 0 0 0 0 0 0 4.8981 2.7440 5.7603 O 0 0 0 0 0 0 6.0118 2.5297 4.9096 C 0 0 0 0 0 0 5.6241 1.7791 3.6404 C 0 0 0 0 0 0 4.3321 1.2128 3.5421 C 0 0 0 0 0 0 3.9364 0.5075 2.3907 C 0 0 0 0 0 0 4.8436 0.3812 1.3183 C 0 0 0 0 0 0 6.1464 0.9189 1.3964 C 0 0 0 0 0 0 6.5381 1.6186 2.5658 C 0 0 0 0 0 0 7.8528 2.1354 2.6042 C 0 0 0 0 0 0 8.6912 1.9398 1.4929 C 0 0 0 0 0 0 8.1996 1.2388 0.3804 C 0 0 0 0 0 0 6.9502 0.7384 0.3265 N 0 0 0 0 0 0 4.4994 -0.2584 0.1574 O 0 0 0 0 0 0 2.5514 -0.1129 2.3082 C 0 0 0 0 0 0 0.8799 -0.8028 0.6087 C 0 0 0 0 0 0 0.4114 -0.5701 -0.8388 C 0 0 0 0 0 0 -0.0552 0.8778 -1.0467 C 0 0 0 0 0 0 1.0477 1.8565 -0.6192 C 0 0 0 0 0 0 1.5026 1.5846 0.8253 C 0 0 0 0 0 0 0.8735 4.3238 10.0466 H 0 0 0 0 0 0 2.9221 3.3580 11.0747 H 0 0 0 0 0 0 4.9267 2.9161 9.6809 H 0 0 0 0 0 0 2.8402 4.4075 6.2107 H 0 0 0 0 0 0 0.8319 4.8524 7.6153 H 0 0 0 0 0 0 5.9542 2.7490 7.5323 H 0 0 0 0 0 0 5.7289 4.3300 6.7951 H 0 0 0 0 0 0 6.7784 1.9559 5.4336 H 0 0 0 0 0 0 6.4404 3.4972 4.6429 H 0 0 0 0 0 0 3.6457 1.3151 4.3737 H 0 0 0 0 0 0 8.2341 2.6731 3.4594 H 0 0 0 0 0 0 9.7043 2.3211 1.4883 H 0 0 0 0 0 0 8.8243 1.0763 -0.4867 H 0 0 0 0 0 0 5.3171 -0.2464 -0.3526 H 0 0 0 0 0 0 1.9094 0.2363 3.1187 H 0 0 0 0 0 0 2.6782 -1.1886 2.4414 H 0 0 0 0 0 0 0.0352 -0.7194 1.2951 H 0 0 0 0 0 0 1.2626 -1.8210 0.6998 H 0 0 0 0 0 0 -0.3985 -1.2594 -1.0847 H 0 0 0 0 0 0 1.2225 -0.7981 -1.5331 H 0 0 0 0 0 0 -0.3189 1.0417 -2.0933 H 0 0 0 0 0 0 -0.9634 1.0638 -0.4704 H 0 0 0 0 0 0 1.8984 1.7731 -1.2984 H 0 0 0 0 0 0 0.6883 2.8831 -0.7105 H 0 0 0 0 0 0 0.6908 1.8055 1.5208 H 0 0 0 0 0 0 2.3209 2.2625 1.0743 H 0 0 0 0 0 0 1.9345 0.1708 0.9921 N 0 3 0 0 0 0 2.7287 0.0226 0.3655 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02502264 > 5.44862 > 0.000102527 > 1 > ZINC02502264-823 $$$$ ZINC02503080 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.8562 6.2711 2.0580 C 0 0 0 0 0 0 -4.2288 7.4499 0.4009 C 0 0 0 0 0 0 -2.8421 5.5410 -0.3170 C 0 0 0 0 0 0 -2.6651 4.0193 -0.1555 C 0 0 0 0 0 0 -1.7596 3.4054 -1.2450 C 0 0 0 0 0 0 -1.4503 2.0045 -0.9777 N 0 0 0 0 0 0 -0.6292 1.5803 -0.0078 C 0 0 0 0 0 0 -0.1152 2.3498 0.8022 O 0 0 0 0 0 0 -0.3948 0.0979 0.0100 C 0 0 0 0 0 0 -1.5102 -0.7556 -0.1306 C 0 0 0 0 0 0 -1.3285 -2.1473 -0.0843 C 0 0 0 0 0 0 -0.1137 -2.6950 0.0812 N 0 0 0 0 0 0 0.9692 -1.9076 0.2127 C 0 0 0 0 0 0 0.8895 -0.4882 0.1845 C 0 0 0 0 0 0 2.0801 0.2741 0.3172 C 0 0 0 0 0 0 3.3256 -0.3592 0.4819 C 0 0 0 0 0 0 3.4007 -1.7609 0.5137 C 0 0 0 0 0 0 2.2255 -2.5200 0.3781 C 0 0 0 0 0 0 -2.4564 -3.0928 -0.2106 C 0 0 0 0 0 0 -3.5467 -2.8117 -1.0811 C 0 0 0 0 0 0 -4.6415 -3.6982 -1.2057 C 0 0 0 0 0 0 -4.6208 -4.8714 -0.4384 C 0 0 0 0 0 0 -3.5727 -5.1599 0.4079 C 0 0 0 0 0 0 -2.4771 -4.2940 0.5445 C 0 0 0 0 0 0 -3.8008 -6.3466 1.0250 O 0 0 0 0 0 0 -5.0297 -6.8097 0.5260 C 0 0 0 0 0 0 -5.5406 -5.8667 -0.3821 O 0 0 0 0 0 0 -1.9791 6.9085 1.9315 H 0 0 0 0 0 0 -3.4714 6.7053 2.8480 H 0 0 0 0 0 0 -2.5147 5.3021 2.4230 H 0 0 0 0 0 0 -4.8720 7.3383 -0.4738 H 0 0 0 0 0 0 -4.8460 7.8539 1.2054 H 0 0 0 0 0 0 -3.4607 8.1884 0.1632 H 0 0 0 0 0 0 -1.8695 6.0323 -0.3918 H 0 0 0 0 0 0 -3.3471 5.7213 -1.2682 H 0 0 0 0 0 0 -3.6361 3.5217 -0.1709 H 0 0 0 0 0 0 -2.2317 3.8056 0.8206 H 0 0 0 0 0 0 -0.8199 3.9583 -1.3160 H 0 0 0 0 0 0 -2.2353 3.4777 -2.2241 H 0 0 0 0 0 0 -1.7731 1.2928 -1.6183 H 0 0 0 0 0 0 -2.5091 -0.3570 -0.2222 H 0 0 0 0 0 0 2.0696 1.3528 0.2999 H 0 0 0 0 0 0 4.2268 0.2307 0.5863 H 0 0 0 0 0 0 4.3546 -2.2536 0.6407 H 0 0 0 0 0 0 2.2762 -3.5980 0.3990 H 0 0 0 0 0 0 -3.5371 -1.9116 -1.6758 H 0 0 0 0 0 0 -5.4657 -3.4897 -1.8716 H 0 0 0 0 0 0 -1.6646 -4.5412 1.2120 H 0 0 0 0 0 0 -4.8809 -7.7638 0.0183 H 0 0 0 0 0 0 -5.7320 -6.9465 1.3492 H 0 0 0 0 0 0 -3.6255 6.1522 0.7920 N 0 3 0 0 0 0 -4.4014 5.5303 0.9802 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 51 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02503080 > 4.49371 > 6.05093e-05 > 1 > ZINC02503080-824 $$$$ ZINC02506017 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.1673 -3.4522 -5.8733 C 0 0 0 0 0 0 -2.6282 -5.3992 -6.0897 C 0 0 0 0 0 0 -3.4230 -6.3009 -7.0458 C 0 0 0 0 0 0 -4.5338 -5.5074 -7.7373 C 0 0 0 0 0 0 -3.9370 -4.2844 -8.4421 C 0 0 0 0 0 0 -3.1165 -3.3987 -7.4767 C 0 0 2 0 0 0 -3.8006 -3.0236 -6.7118 H 0 0 0 0 0 0 -2.5734 -2.1796 -8.2647 C 0 0 0 0 0 0 -2.1832 -1.1848 -7.3495 O 0 0 0 0 0 0 -1.7397 0.0014 -7.7936 C 0 0 0 0 0 0 -1.6752 0.3059 -8.9843 O 0 0 0 0 0 0 -1.1206 0.8546 -6.6510 C 0 0 0 0 0 0 -0.9314 2.3474 -6.9918 C 0 0 0 0 0 0 0.1519 3.0594 -6.4189 C 0 0 0 0 0 0 0.3456 4.4276 -6.6897 C 0 0 0 0 0 0 -0.5488 5.1127 -7.5308 C 0 0 0 0 0 0 -1.6423 4.4295 -8.0915 C 0 0 0 0 0 0 -1.8365 3.0616 -7.8188 C 0 0 0 0 0 0 -1.9891 0.7372 -5.3813 C 0 0 0 0 0 0 -3.3359 1.1767 -5.3919 C 0 0 0 0 0 0 -4.1427 1.0612 -4.2436 C 0 0 0 0 0 0 -3.6130 0.5098 -3.0631 C 0 0 0 0 0 0 -2.2739 0.0805 -3.0306 C 0 0 0 0 0 0 -1.4673 0.1953 -4.1796 C 0 0 0 0 0 0 0.1499 0.2525 -6.4574 O 0 0 0 0 0 0 -1.7456 -2.8736 -5.1499 H 0 0 0 0 0 0 -0.5079 -4.1168 -5.3129 H 0 0 0 0 0 0 -0.5116 -2.7698 -6.4147 H 0 0 0 0 0 0 -1.8309 -5.9892 -5.6336 H 0 0 0 0 0 0 -3.2721 -5.0646 -5.2733 H 0 0 0 0 0 0 -2.7591 -6.7419 -7.7914 H 0 0 0 0 0 0 -3.8566 -7.1374 -6.4943 H 0 0 0 0 0 0 -5.2804 -5.1920 -7.0058 H 0 0 0 0 0 0 -5.0586 -6.1402 -8.4557 H 0 0 0 0 0 0 -4.7479 -3.7027 -8.8860 H 0 0 0 0 0 0 -3.3148 -4.6135 -9.2769 H 0 0 0 0 0 0 -1.7390 -2.4629 -8.9083 H 0 0 0 0 0 0 -3.3556 -1.7713 -8.9075 H 0 0 0 0 0 0 0.8398 2.5644 -5.7481 H 0 0 0 0 0 0 1.1771 4.9557 -6.2442 H 0 0 0 0 0 0 -0.4019 6.1636 -7.7369 H 0 0 0 0 0 0 -2.3359 4.9591 -8.7294 H 0 0 0 0 0 0 -2.6935 2.5747 -8.2594 H 0 0 0 0 0 0 -3.7604 1.6182 -6.2818 H 0 0 0 0 0 0 -5.1657 1.4103 -4.2626 H 0 0 0 0 0 0 -4.2280 0.4352 -2.1771 H 0 0 0 0 0 0 -1.8599 -0.3209 -2.1163 H 0 0 0 0 0 0 -0.4370 -0.1240 -4.1194 H 0 0 0 0 0 0 0.6761 0.5363 -7.1923 H 0 0 0 0 0 0 -2.0541 -4.2170 -6.7927 N 0 3 1 0 0 0 -1.4536 -4.5897 -7.5157 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 50 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02506017 > 6_R_50_8_5_7 > 50_S_6_2_1_51 > 73.8284 > 8.96918e-05 > 1 > 6_R_50_8_5_7 > 50_S_6_2_1_51 > 6_R_50_8_5_7 > 50_S_6_2_1_51 > ZINC02506017-825 $$$$ ZINC02511708 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.2411 3.5711 -0.1716 C 0 0 0 0 0 0 -0.5240 2.4497 -0.6308 C 0 0 0 0 0 0 0.8828 2.4856 -0.6828 C 0 0 0 0 0 0 1.5785 3.6453 -0.2778 C 0 0 0 0 0 0 0.8559 4.7668 0.1833 C 0 0 0 0 0 0 -0.5512 4.7289 0.2361 C 0 0 0 0 0 0 3.0964 3.6818 -0.3368 C 0 0 0 0 0 0 3.5698 3.6363 -1.7108 N 0 0 0 0 0 0 4.2292 2.6014 -2.3582 C 0 0 0 0 0 0 4.6690 1.3255 -1.9619 C 0 0 0 0 0 0 5.3195 0.5041 -2.8969 C 0 0 0 0 0 0 5.5223 0.9602 -4.2134 C 0 0 0 0 0 0 5.0750 2.2388 -4.6046 C 0 0 0 0 0 0 4.4190 3.0884 -3.6819 C 0 0 0 0 0 0 3.8342 4.3978 -3.6960 C 0 0 0 0 0 0 3.3569 4.7156 -2.5143 N 0 0 0 0 0 0 3.7285 5.3524 -4.8461 C 0 0 0 0 0 0 4.9981 7.2753 -3.8653 C 0 0 0 0 0 0 4.8508 8.7930 -3.9381 C 0 0 0 0 0 0 3.9834 8.9991 -5.1786 C 0 0 0 0 0 0 3.0955 7.7478 -5.2498 C 0 0 0 0 0 0 5.7457 -0.7083 -2.5375 N 0 0 0 0 0 0 -2.3206 3.5399 -0.1253 H 0 0 0 0 0 0 -1.0546 1.5593 -0.9374 H 0 0 0 0 0 0 1.4236 1.6181 -1.0337 H 0 0 0 0 0 0 1.3742 5.6584 0.5049 H 0 0 0 0 0 0 -1.1037 5.5849 0.5966 H 0 0 0 0 0 0 3.4830 4.5820 0.1422 H 0 0 0 0 0 0 3.4999 2.8325 0.2155 H 0 0 0 0 0 0 4.5042 0.9878 -0.9503 H 0 0 0 0 0 0 6.0213 0.3283 -4.9358 H 0 0 0 0 0 0 5.2392 2.5545 -5.6232 H 0 0 0 0 0 0 4.5448 5.2146 -5.5569 H 0 0 0 0 0 0 2.8047 5.1443 -5.3883 H 0 0 0 0 0 0 5.2394 6.9272 -2.8591 H 0 0 0 0 0 0 5.8028 6.9554 -4.5304 H 0 0 0 0 0 0 5.8099 9.3107 -3.9997 H 0 0 0 0 0 0 4.3318 9.1642 -3.0521 H 0 0 0 0 0 0 4.6184 9.0532 -6.0651 H 0 0 0 0 0 0 3.4062 9.9247 -5.1373 H 0 0 0 0 0 0 3.0282 7.3879 -6.2784 H 0 0 0 0 0 0 2.0807 7.9674 -4.9130 H 0 0 0 0 0 0 5.5768 -1.0922 -1.6184 H 0 0 0 0 0 0 6.1780 -1.3381 -3.1995 H 0 0 0 0 0 0 3.7003 6.7452 -4.3399 N 0 3 0 0 0 0 3.1101 6.6824 -3.5167 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 45 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02511708 > 32.4947 > 9.51983e-05 > 1 > ZINC02511708-826 $$$$ ZINC02511832 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -2.3585 -0.5844 0.6317 C 0 0 0 0 0 0 -2.3222 0.8855 0.1622 C 0 0 0 0 0 0 -3.2544 1.7154 1.0613 C 0 0 0 0 0 0 -2.7885 1.0274 -1.3023 C 0 0 0 0 0 0 -1.0281 1.4736 0.3645 O 0 0 0 0 0 0 0.1024 1.0494 -0.2301 C 0 0 0 0 0 0 0.2120 0.1304 -1.0373 O 0 0 0 0 0 0 1.1461 1.8375 0.2118 N 0 0 0 0 0 0 2.5392 1.5906 -0.1576 C 0 0 1 0 0 0 2.7873 0.5921 0.2138 H 0 0 0 0 0 0 2.7837 1.5964 -1.6756 C 0 0 0 0 0 0 4.5045 2.9084 -0.7760 C 0 0 0 0 0 0 3.5466 2.6174 0.4049 C 0 0 2 0 0 0 3.0421 3.5428 0.6867 H 0 0 0 0 0 0 4.2732 2.0800 1.6454 C 0 0 0 0 0 0 5.3675 1.5261 1.5528 O 0 0 0 0 0 0 3.5644 2.2373 2.7649 O 0 0 0 0 0 0 4.0969 1.7696 3.9944 C 0 0 0 0 0 0 5.0928 0.7017 -1.8002 C 0 0 0 0 0 0 6.4941 1.0491 -2.2631 C 0 0 0 0 0 0 6.7656 1.2065 -3.6402 C 0 0 0 0 0 0 8.0632 1.5458 -4.0691 C 0 0 0 0 0 0 9.0933 1.7253 -3.1266 C 0 0 0 0 0 0 8.8288 1.5595 -1.7541 C 0 0 0 0 0 0 7.5329 1.2194 -1.3218 C 0 0 0 0 0 0 -2.0112 -0.6827 1.6607 H 0 0 0 0 0 0 -3.3724 -0.9842 0.5901 H 0 0 0 0 0 0 -1.7392 -1.2315 0.0106 H 0 0 0 0 0 0 -3.2507 2.7684 0.7771 H 0 0 0 0 0 0 -4.2853 1.3644 0.9987 H 0 0 0 0 0 0 -2.9540 1.6583 2.1083 H 0 0 0 0 0 0 -2.1841 0.4325 -1.9871 H 0 0 0 0 0 0 -3.8194 0.6906 -1.4188 H 0 0 0 0 0 0 -2.7445 2.0645 -1.6359 H 0 0 0 0 0 0 0.8963 2.5227 0.9120 H 0 0 0 0 0 0 2.4995 0.6602 -2.1604 H 0 0 0 0 0 0 2.2064 2.3931 -2.1493 H 0 0 0 0 0 0 5.5592 2.9578 -0.5014 H 0 0 0 0 0 0 4.2629 3.8929 -1.1793 H 0 0 0 0 0 0 4.2667 0.6925 3.9615 H 0 0 0 0 0 0 5.0427 2.2631 4.2229 H 0 0 0 0 0 0 3.4001 1.9788 4.8062 H 0 0 0 0 0 0 5.1198 0.2520 -0.8061 H 0 0 0 0 0 0 4.7002 -0.0637 -2.4722 H 0 0 0 0 0 0 5.9944 1.0593 -4.3834 H 0 0 0 0 0 0 8.2766 1.6613 -5.1231 H 0 0 0 0 0 0 10.0911 1.9800 -3.4574 H 0 0 0 0 0 0 9.6259 1.6870 -1.0341 H 0 0 0 0 0 0 7.3524 1.0881 -0.2629 H 0 0 0 0 0 0 4.2177 1.9023 -1.8282 N 0 3 1 0 0 0 4.3704 2.3257 -2.7333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02511832 > 9_R_8_11_13_10 > 13_S_15_9_12_14 > 50_S_11_19_12_51 > 12.6041 > 6.99003e-05 > 1 > 9_R_8_11_13_10 > 13_S_15_9_12_14 > 50_S_11_19_12_51 > 9_R_8_11_13_10 > 13_S_15_9_12_14 > 50_S_11_19_12_51 > ZINC02511832-827 $$$$ ZINC02513012 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.9467 0.0104 1.9430 C 0 0 0 0 0 0 -2.3410 1.1572 1.2436 N 0 0 0 0 0 0 -0.8925 1.4175 1.4281 C 0 0 2 0 0 0 -0.7517 2.5009 1.4458 H 0 0 0 0 0 0 -0.0405 0.8713 0.2517 C 0 0 0 0 0 0 0.5173 2.8555 -1.1726 C 0 0 0 0 0 0 0.4771 3.1490 -2.6691 C 0 0 0 0 0 0 0.5273 1.7594 -3.3037 C 0 0 0 0 0 0 -0.0914 0.8170 -2.2591 C 0 0 0 0 0 0 -0.3843 0.9761 2.8027 C 0 0 0 0 0 0 -0.6484 1.7990 3.9206 C 0 0 0 0 0 0 -0.2030 1.4285 5.2035 C 0 0 0 0 0 0 0.5077 0.2278 5.3828 C 0 0 0 0 0 0 0.7685 -0.6041 4.2786 C 0 0 0 0 0 0 0.3243 -0.2351 2.9942 C 0 0 0 0 0 0 -3.1102 2.0233 0.4587 C 0 0 0 0 0 0 -2.6330 2.8719 -0.2979 O 0 0 0 0 0 0 -4.4163 1.7820 0.5973 O 0 0 0 0 0 0 -5.3633 2.5861 -0.0887 C 0 0 0 0 0 0 -6.7773 2.0631 0.0755 C 0 0 0 0 0 0 -7.6715 2.0971 -1.0153 C 0 0 0 0 0 0 -8.9908 1.6266 -0.8645 C 0 0 0 0 0 0 -9.4227 1.1257 0.3787 C 0 0 0 0 0 0 -8.5365 1.0982 1.4726 C 0 0 0 0 0 0 -7.2173 1.5688 1.3226 C 0 0 0 0 0 0 -3.3425 0.3254 2.9098 H 0 0 0 0 0 0 -3.7629 -0.4439 1.3785 H 0 0 0 0 0 0 -2.2307 -0.7915 2.1191 H 0 0 0 0 0 0 -0.2841 -0.1834 0.1115 H 0 0 0 0 0 0 1.0225 0.9083 0.4977 H 0 0 0 0 0 0 0.1075 3.6748 -0.5792 H 0 0 0 0 0 0 1.5517 2.6983 -0.8601 H 0 0 0 0 0 0 1.2929 3.7957 -2.9974 H 0 0 0 0 0 0 -0.4609 3.6447 -2.9273 H 0 0 0 0 0 0 1.5648 1.4752 -3.4900 H 0 0 0 0 0 0 0.0063 1.7239 -4.2622 H 0 0 0 0 0 0 0.5647 -0.0415 -2.1013 H 0 0 0 0 0 0 -1.0593 0.4351 -2.5883 H 0 0 0 0 0 0 -1.1999 2.7215 3.8062 H 0 0 0 0 0 0 -0.4090 2.0633 6.0541 H 0 0 0 0 0 0 0.8470 -0.0578 6.3689 H 0 0 0 0 0 0 1.3065 -1.5307 4.4229 H 0 0 0 0 0 0 0.5294 -0.9089 2.1766 H 0 0 0 0 0 0 -5.3194 3.6081 0.2902 H 0 0 0 0 0 0 -5.1176 2.6219 -1.1512 H 0 0 0 0 0 0 -7.3534 2.4848 -1.9723 H 0 0 0 0 0 0 -9.6749 1.6523 -1.7009 H 0 0 0 0 0 0 -10.4358 0.7668 0.4946 H 0 0 0 0 0 0 -8.8715 0.7187 2.4276 H 0 0 0 0 0 0 -6.5463 1.5485 2.1693 H 0 0 0 0 0 0 -0.2665 1.6106 -1.0187 N 0 3 0 0 0 0 -1.2336 1.9284 -1.0087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 51 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02513012 > 3_S_2_5_10_4 > 54.6372 > 0.000112068 > 1 > 3_S_2_5_10_4 > 3_S_2_5_10_4 > ZINC02513012-828 $$$$ ZINC02514499 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.7159 0.8421 6.1165 C 0 0 0 0 0 0 2.1447 1.8744 5.0703 C 0 0 0 0 0 0 1.8725 1.3655 3.7760 O 0 0 0 0 0 0 2.1574 2.1093 2.6923 C 0 0 0 0 0 0 2.6927 3.2185 2.7525 O 0 0 0 0 0 0 1.7744 1.4258 1.4146 C 0 0 0 0 0 0 1.7905 0.0090 1.3671 C 0 0 0 0 0 0 1.4538 -0.6827 0.1886 C 0 0 0 0 0 0 1.0878 0.0304 -0.9652 C 0 0 0 0 0 0 1.0568 1.4360 -0.9374 C 0 0 0 0 0 0 1.3989 2.1420 0.2385 C 0 0 0 0 0 0 1.2984 3.6260 0.1898 C 0 0 0 0 0 0 0.2535 4.1964 0.4990 O 0 0 0 0 0 0 2.5111 4.3829 -0.2564 C 0 0 0 0 0 0 3.7304 3.7348 -0.5695 C 0 0 0 0 0 0 4.8609 4.4815 -0.9539 C 0 0 0 0 0 0 4.7891 5.8885 -1.0290 C 0 0 0 0 0 0 3.5715 6.5402 -0.7431 C 0 0 0 0 0 0 2.4444 5.7913 -0.3562 C 0 0 0 0 0 0 6.0209 6.6942 -1.3929 C 0 0 0 0 0 0 6.4052 7.6515 0.8735 C 0 0 0 0 0 0 7.3436 7.6364 2.0935 C 0 0 0 0 0 0 8.7658 8.0645 1.7082 C 0 0 0 0 0 0 9.2836 7.1977 0.5529 C 0 0 0 0 0 0 8.3116 7.2257 -0.6398 C 0 0 0 0 0 0 0.6496 0.6271 6.0409 H 0 0 0 0 0 0 2.2572 -0.0957 5.9893 H 0 0 0 0 0 0 1.9114 1.2066 7.1250 H 0 0 0 0 0 0 3.2096 2.0899 5.1682 H 0 0 0 0 0 0 1.6038 2.8098 5.2216 H 0 0 0 0 0 0 2.0679 -0.5676 2.2388 H 0 0 0 0 0 0 1.4697 -1.7635 0.1727 H 0 0 0 0 0 0 0.8183 -0.5017 -1.8668 H 0 0 0 0 0 0 0.7531 1.9746 -1.8248 H 0 0 0 0 0 0 3.8137 2.6580 -0.5095 H 0 0 0 0 0 0 5.7761 3.9548 -1.1861 H 0 0 0 0 0 0 3.4847 7.6162 -0.8065 H 0 0 0 0 0 0 1.5188 6.3040 -0.1270 H 0 0 0 0 0 0 6.5163 6.1867 -2.2228 H 0 0 0 0 0 0 5.7387 7.6831 -1.7595 H 0 0 0 0 0 0 6.2645 8.6760 0.5234 H 0 0 0 0 0 0 5.4246 7.2922 1.1893 H 0 0 0 0 0 0 7.3650 6.6391 2.5369 H 0 0 0 0 0 0 6.9557 8.3001 2.8687 H 0 0 0 0 0 0 9.4309 7.9819 2.5700 H 0 0 0 0 0 0 8.7728 9.1170 1.4181 H 0 0 0 0 0 0 9.4282 6.1719 0.8972 H 0 0 0 0 0 0 10.2680 7.5512 0.2400 H 0 0 0 0 0 0 8.6881 6.5630 -1.4213 H 0 0 0 0 0 0 8.2784 8.2291 -1.0695 H 0 0 0 0 0 0 6.9420 6.8092 -0.2333 N 0 3 0 0 0 0 7.0186 5.8732 0.1400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02514499 > 53.1969 > 8.25811e-05 > 1 > ZINC02514499-829 $$$$ ZINC02514554 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.1317 5.7911 -5.8270 C 0 0 0 0 0 0 3.4479 4.6777 -5.0291 C 0 0 0 0 0 0 3.6583 4.9004 -3.6455 O 0 0 0 0 0 0 3.1360 4.0492 -2.7446 C 0 0 0 0 0 0 2.5025 3.0379 -3.0555 O 0 0 0 0 0 0 3.4338 4.4587 -1.3335 C 0 0 0 0 0 0 4.6215 5.1868 -1.0705 C 0 0 0 0 0 0 4.9559 5.5848 0.2373 C 0 0 0 0 0 0 4.1044 5.2672 1.3084 C 0 0 0 0 0 0 2.9170 4.5529 1.0689 C 0 0 0 0 0 0 2.5736 4.1421 -0.2394 C 0 0 0 0 0 0 1.2796 3.4260 -0.4048 C 0 0 0 0 0 0 0.2409 4.0461 -0.6272 O 0 0 0 0 0 0 1.2987 1.9337 -0.2811 C 0 0 0 0 0 0 0.0864 1.2176 -0.4071 C 0 0 0 0 0 0 0.0680 -0.1876 -0.3285 C 0 0 0 0 0 0 1.2686 -0.8994 -0.1271 C 0 0 0 0 0 0 2.4811 -0.1938 0.0213 C 0 0 0 0 0 0 2.4959 1.2121 -0.0559 C 0 0 0 0 0 0 1.2554 -2.4147 -0.1040 C 0 0 0 0 0 0 2.4050 -2.6402 -2.3170 C 0 0 0 0 0 0 2.4318 -3.7257 -3.3897 C 0 0 0 0 0 0 1.9282 -4.9595 -2.6445 C 0 0 0 0 0 0 0.9650 -4.4096 -1.5821 C 0 0 0 0 0 0 3.9856 5.6480 -6.8977 H 0 0 0 0 0 0 3.7261 6.7683 -5.5631 H 0 0 0 0 0 0 5.2049 5.8104 -5.6358 H 0 0 0 0 0 0 3.8535 3.7060 -5.3147 H 0 0 0 0 0 0 2.3781 4.6642 -5.2435 H 0 0 0 0 0 0 5.2972 5.4465 -1.8739 H 0 0 0 0 0 0 5.8651 6.1413 0.4173 H 0 0 0 0 0 0 4.3562 5.5828 2.3113 H 0 0 0 0 0 0 2.2584 4.3315 1.8977 H 0 0 0 0 0 0 -0.8398 1.7534 -0.5722 H 0 0 0 0 0 0 -0.8785 -0.7006 -0.4287 H 0 0 0 0 0 0 3.4131 -0.7159 0.1890 H 0 0 0 0 0 0 3.4403 1.7288 0.0503 H 0 0 0 0 0 0 2.1249 -2.7960 0.4353 H 0 0 0 0 0 0 0.3736 -2.7471 0.4472 H 0 0 0 0 0 0 2.3573 -1.6350 -2.7409 H 0 0 0 0 0 0 3.3129 -2.7034 -1.7135 H 0 0 0 0 0 0 3.4227 -3.8678 -3.8252 H 0 0 0 0 0 0 1.7480 -3.4717 -4.2020 H 0 0 0 0 0 0 2.7671 -5.4620 -2.1588 H 0 0 0 0 0 0 1.4561 -5.6866 -3.3079 H 0 0 0 0 0 0 1.1180 -4.9212 -0.6295 H 0 0 0 0 0 0 -0.0736 -4.5726 -1.8754 H 0 0 0 0 0 0 1.2185 -2.9503 -1.4862 N 0 3 0 0 0 0 0.4401 -2.4925 -1.9412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02514554 > 62.3623 > 8.37105e-05 > 1 > ZINC02514554-830 $$$$ ZINC02514713 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.8904 1.8374 2.7637 C 0 0 0 0 0 0 -1.0738 1.0891 1.5858 C 0 0 0 0 0 0 0.0277 0.7963 0.7579 C 0 0 0 0 0 0 1.3206 1.2576 1.0945 C 0 0 0 0 0 0 1.4977 1.9948 2.2902 C 0 0 0 0 0 0 0.3955 2.2870 3.1179 C 0 0 0 0 0 0 2.4682 0.9216 0.2031 C 0 0 0 0 0 0 2.5124 -0.1439 -0.4110 O 0 0 0 0 0 0 3.5686 1.9233 0.0574 C 0 0 0 0 0 0 3.3179 3.3152 0.0705 C 0 0 0 0 0 0 4.3725 4.2333 -0.0997 C 0 0 0 0 0 0 5.6908 3.7700 -0.2987 C 0 0 0 0 0 0 5.9474 2.3825 -0.3118 C 0 0 0 0 0 0 4.8906 1.4677 -0.1423 C 0 0 0 0 0 0 6.8264 4.7525 -0.5147 C 0 0 0 0 0 0 6.1692 5.4557 -2.8072 C 0 0 0 0 0 0 6.5537 5.4198 -4.2976 C 0 0 0 0 0 0 7.9263 6.0783 -4.4920 C 0 0 0 0 0 0 8.9915 5.4073 -3.6148 C 0 0 0 0 0 0 8.5452 5.4476 -2.1421 C 0 0 0 0 0 0 8.3029 5.9514 -5.8167 O 0 0 0 0 0 0 8.1300 7.2256 -6.4018 C 0 0 0 0 0 0 8.4197 8.1384 -5.2194 C 0 0 0 0 0 0 7.8332 7.4199 -4.1508 O 0 0 0 0 0 0 -1.7357 2.0565 3.4010 H 0 0 0 0 0 0 -2.0595 0.7332 1.3205 H 0 0 0 0 0 0 -0.1232 0.2118 -0.1397 H 0 0 0 0 0 0 2.4803 2.3321 2.5878 H 0 0 0 0 0 0 0.5353 2.8485 4.0309 H 0 0 0 0 0 0 2.3094 3.6846 0.2055 H 0 0 0 0 0 0 4.1509 5.2917 -0.0791 H 0 0 0 0 0 0 6.9489 1.9983 -0.4481 H 0 0 0 0 0 0 5.0922 0.4039 -0.1617 H 0 0 0 0 0 0 6.5550 5.7422 -0.1416 H 0 0 0 0 0 0 7.6729 4.4177 0.0882 H 0 0 0 0 0 0 5.2127 4.9457 -2.6884 H 0 0 0 0 0 0 6.0113 6.4889 -2.4911 H 0 0 0 0 0 0 5.8154 5.9476 -4.9034 H 0 0 0 0 0 0 6.5987 4.3941 -4.6674 H 0 0 0 0 0 0 9.9424 5.9252 -3.7508 H 0 0 0 0 0 0 9.1335 4.3807 -3.9563 H 0 0 0 0 0 0 8.5195 6.4819 -1.7922 H 0 0 0 0 0 0 9.2905 4.9324 -1.5342 H 0 0 0 0 0 0 7.0996 7.3409 -6.7418 H 0 0 0 0 0 0 8.7999 7.3888 -7.2465 H 0 0 0 0 0 0 7.9945 9.1361 -5.3326 H 0 0 0 0 0 0 9.4945 8.2309 -5.0556 H 0 0 0 0 0 0 7.2093 4.8209 -1.9485 N 0 3 0 0 0 0 7.2839 3.8580 -2.2478 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02514713 > 53.9845 > 9.54971e-05 > 1 > ZINC02514713-831 $$$$ ZINC02514714 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.4141 3.5191 2.6878 C 0 0 0 0 0 0 2.9018 4.4923 1.6235 C 0 0 0 0 0 0 4.0007 5.3247 1.9294 C 0 0 0 0 0 0 4.4635 6.2722 0.9979 C 0 0 0 0 0 0 3.8260 6.4033 -0.2482 C 0 0 0 0 0 0 2.7329 5.5760 -0.5664 C 0 0 0 0 0 0 2.2720 4.6065 0.3521 C 0 0 0 0 0 0 1.1237 3.7544 -0.0651 C 0 0 0 0 0 0 0.0232 4.2435 -0.3165 O 0 0 0 0 0 0 1.3701 2.2848 -0.2096 C 0 0 0 0 0 0 0.2682 1.4005 -0.2434 C 0 0 0 0 0 0 0.4620 0.0141 -0.3942 C 0 0 0 0 0 0 1.7661 -0.5078 -0.5243 C 0 0 0 0 0 0 2.8731 0.3665 -0.4862 C 0 0 0 0 0 0 2.6757 1.7528 -0.3350 C 0 0 0 0 0 0 1.9706 -1.9986 -0.7171 C 0 0 0 0 0 0 2.6417 -1.8940 -3.1087 C 0 0 0 0 0 0 2.2348 -2.2483 -4.5507 C 0 0 0 0 0 0 2.0422 -3.7659 -4.6740 C 0 0 0 0 0 0 1.0179 -4.2787 -3.6531 C 0 0 0 0 0 0 1.4590 -3.8751 -2.2346 C 0 0 0 0 0 0 1.5822 -4.0595 -5.9448 O 0 0 0 0 0 0 2.6772 -4.6136 -6.6446 C 0 0 0 0 0 0 3.4303 -5.3071 -5.5190 C 0 0 0 0 0 0 3.2600 -4.3927 -4.4528 O 0 0 0 0 0 0 2.7051 2.4977 2.4442 H 0 0 0 0 0 0 2.8378 3.7606 3.6634 H 0 0 0 0 0 0 1.3291 3.5599 2.7904 H 0 0 0 0 0 0 4.4909 5.2530 2.8902 H 0 0 0 0 0 0 5.2997 6.9106 1.2464 H 0 0 0 0 0 0 4.1717 7.1427 -0.9568 H 0 0 0 0 0 0 2.2444 5.6894 -1.5246 H 0 0 0 0 0 0 -0.7368 1.7923 -0.1477 H 0 0 0 0 0 0 -0.4046 -0.6325 -0.4027 H 0 0 0 0 0 0 3.8836 -0.0092 -0.5733 H 0 0 0 0 0 0 3.5379 2.4068 -0.3163 H 0 0 0 0 0 0 2.9906 -2.2844 -0.4520 H 0 0 0 0 0 0 1.3136 -2.5161 -0.0152 H 0 0 0 0 0 0 2.7310 -0.8097 -3.0351 H 0 0 0 0 0 0 3.6312 -2.3021 -2.8931 H 0 0 0 0 0 0 2.9979 -1.9263 -5.2613 H 0 0 0 0 0 0 1.3049 -1.7506 -4.8305 H 0 0 0 0 0 0 0.9362 -5.3631 -3.7447 H 0 0 0 0 0 0 0.0392 -3.8615 -3.8958 H 0 0 0 0 0 0 2.3837 -4.3943 -1.9736 H 0 0 0 0 0 0 0.7032 -4.2097 -1.5223 H 0 0 0 0 0 0 3.2784 -3.8160 -7.0842 H 0 0 0 0 0 0 2.3625 -5.2944 -7.4361 H 0 0 0 0 0 0 4.4809 -5.4848 -5.7507 H 0 0 0 0 0 0 2.9600 -6.2590 -5.2671 H 0 0 0 0 0 0 1.6589 -2.4055 -2.1114 N 0 3 0 0 0 0 0.7743 -1.9640 -2.3233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02514714 > 59.46 > 9.89774e-05 > 1 > ZINC02514714-832 $$$$ ZINC02514717 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.1446 4.7557 -1.8906 C 0 0 0 0 0 0 1.8966 4.0629 -0.6746 O 0 0 0 0 0 0 2.2896 4.6585 0.5084 C 0 0 0 0 0 0 3.1560 5.7819 0.5495 C 0 0 0 0 0 0 3.5145 6.3726 1.7755 C 0 0 0 0 0 0 3.0106 5.8565 2.9810 C 0 0 0 0 0 0 2.1558 4.7403 2.9575 C 0 0 0 0 0 0 1.8051 4.1265 1.7341 C 0 0 0 0 0 0 0.8901 2.9514 1.7893 C 0 0 0 0 0 0 -0.1697 3.0051 2.4145 O 0 0 0 0 0 0 1.3159 1.6853 1.1109 C 0 0 0 0 0 0 0.3429 0.7042 0.8136 C 0 0 0 0 0 0 0.7059 -0.5048 0.1904 C 0 0 0 0 0 0 2.0539 -0.7499 -0.1451 C 0 0 0 0 0 0 3.0359 0.2144 0.1659 C 0 0 0 0 0 0 2.6691 1.4217 0.7911 C 0 0 0 0 0 0 2.4381 -2.0393 -0.8440 C 0 0 0 0 0 0 2.8886 -1.0272 -3.0692 C 0 0 0 0 0 0 2.4152 -0.9305 -4.5310 C 0 0 0 0 0 0 2.4201 -2.3267 -5.1681 C 0 0 0 0 0 0 1.5631 -3.3084 -4.3578 C 0 0 0 0 0 0 2.0618 -3.3462 -2.9019 C 0 0 0 0 0 0 1.9000 -2.2396 -6.4467 O 0 0 0 0 0 0 2.9969 -2.3518 -7.3298 C 0 0 0 0 0 0 3.9265 -3.2593 -6.5378 C 0 0 0 0 0 0 3.7257 -2.7934 -5.2171 O 0 0 0 0 0 0 1.6598 4.2270 -2.7110 H 0 0 0 0 0 0 1.7374 5.7678 -1.8667 H 0 0 0 0 0 0 3.2114 4.7999 -2.1132 H 0 0 0 0 0 0 3.5611 6.2199 -0.3498 H 0 0 0 0 0 0 4.1701 7.2318 1.7904 H 0 0 0 0 0 0 3.2750 6.3187 3.9220 H 0 0 0 0 0 0 1.7641 4.3529 3.8884 H 0 0 0 0 0 0 -0.6934 0.8817 1.0721 H 0 0 0 0 0 0 -0.0651 -1.2349 -0.0132 H 0 0 0 0 0 0 4.0786 0.0432 -0.0645 H 0 0 0 0 0 0 3.4378 2.1448 1.0285 H 0 0 0 0 0 0 3.5052 -2.2386 -0.7252 H 0 0 0 0 0 0 1.9142 -2.8562 -0.3438 H 0 0 0 0 0 0 2.8356 -0.0321 -2.6262 H 0 0 0 0 0 0 3.9388 -1.3245 -3.0394 H 0 0 0 0 0 0 3.0659 -0.2721 -5.1087 H 0 0 0 0 0 0 1.4064 -0.5188 -4.5908 H 0 0 0 0 0 0 1.6215 -4.2962 -4.8181 H 0 0 0 0 0 0 0.5203 -2.9914 -4.4094 H 0 0 0 0 0 0 3.0667 -3.7724 -2.8665 H 0 0 0 0 0 0 1.4200 -4.0155 -2.3269 H 0 0 0 0 0 0 3.4484 -1.3709 -7.4867 H 0 0 0 0 0 0 2.7107 -2.7665 -8.2968 H 0 0 0 0 0 0 4.9684 -3.1857 -6.8509 H 0 0 0 0 0 0 3.6093 -4.3006 -6.6140 H 0 0 0 0 0 0 2.0706 -1.9934 -2.2822 N 0 3 0 0 0 0 1.1201 -1.6490 -2.2984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02514717 > 58.0417 > 0.000117485 > 1 > ZINC02514717-833 $$$$ ZINC02514720 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.1293 6.5827 -0.7643 C 0 0 0 0 0 0 -1.4852 6.4381 -2.0058 C 0 0 0 0 0 0 -0.3754 5.5806 -2.1260 C 0 0 0 0 0 0 0.0977 4.8498 -1.0119 C 0 0 0 0 0 0 -0.5437 5.0159 0.2505 C 0 0 0 0 0 0 -1.6570 5.8775 0.3585 C 0 0 0 0 0 0 -0.0855 4.3379 1.4594 C 0 0 0 0 0 0 0.2778 3.7920 2.4116 N 0 0 0 0 0 0 1.2821 3.9651 -1.2251 C 0 0 0 0 0 0 2.3234 4.4056 -1.7080 O 0 0 0 0 0 0 1.1510 2.5196 -0.8681 C 0 0 0 0 0 0 -0.0979 1.8552 -0.8899 C 0 0 0 0 0 0 -0.1917 0.4997 -0.5175 C 0 0 0 0 0 0 0.9641 -0.2103 -0.1272 C 0 0 0 0 0 0 2.2137 0.4446 -0.1164 C 0 0 0 0 0 0 2.3053 1.7977 -0.4926 C 0 0 0 0 0 0 0.8628 -1.6677 0.2826 C 0 0 0 0 0 0 2.0429 -2.6175 -1.6887 C 0 0 0 0 0 0 1.8903 -3.4704 -2.9615 C 0 0 0 0 0 0 1.3919 -4.8726 -2.5864 C 0 0 0 0 0 0 0.0820 -4.8002 -1.7906 C 0 0 0 0 0 0 0.2842 -3.9164 -0.5466 C 0 0 0 0 0 0 1.1644 -5.5942 -3.7442 O 0 0 0 0 0 0 2.2319 -6.5129 -3.8546 C 0 0 0 0 0 0 2.5470 -6.7816 -2.3904 C 0 0 0 0 0 0 2.3592 -5.5020 -1.8164 O 0 0 0 0 0 0 -2.9776 7.2464 -0.6700 H 0 0 0 0 0 0 -1.8379 6.9923 -2.8649 H 0 0 0 0 0 0 0.1189 5.4878 -3.0840 H 0 0 0 0 0 0 -2.1501 6.0119 1.3120 H 0 0 0 0 0 0 -0.9946 2.3864 -1.1807 H 0 0 0 0 0 0 -1.1637 0.0258 -0.5202 H 0 0 0 0 0 0 3.1129 -0.0724 0.1899 H 0 0 0 0 0 0 3.2671 2.2949 -0.4713 H 0 0 0 0 0 0 1.7093 -1.9475 0.9132 H 0 0 0 0 0 0 -0.0294 -1.7753 0.9027 H 0 0 0 0 0 0 2.3562 -1.6159 -1.9846 H 0 0 0 0 0 0 2.8439 -3.0220 -1.0666 H 0 0 0 0 0 0 2.8423 -3.5588 -3.4876 H 0 0 0 0 0 0 1.1805 -3.0175 -3.6556 H 0 0 0 0 0 0 -0.2197 -5.8104 -1.5090 H 0 0 0 0 0 0 -0.7010 -4.3996 -2.4364 H 0 0 0 0 0 0 0.9896 -4.3953 0.1360 H 0 0 0 0 0 0 -0.6633 -3.8405 -0.0108 H 0 0 0 0 0 0 3.0778 -6.0402 -4.3563 H 0 0 0 0 0 0 1.9518 -7.4105 -4.4068 H 0 0 0 0 0 0 3.5553 -7.1648 -2.2312 H 0 0 0 0 0 0 1.8316 -7.4860 -1.9631 H 0 0 0 0 0 0 0.7774 -2.5582 -0.9031 N 0 3 0 0 0 0 0.0824 -2.1344 -1.5023 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 3 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02514720 > 48.0207 > 7.23577e-05 > 1 > ZINC02514720-834 $$$$ ZINC02514726 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.3364 4.4418 0.1453 C 0 0 0 0 0 0 -4.2327 5.0305 1.4598 S 0 0 0 0 0 0 -2.5790 4.6932 0.9114 C 0 0 0 0 0 0 -2.2402 4.9918 -0.4257 C 0 0 0 0 0 0 -0.9526 4.7104 -0.9186 C 0 0 0 0 0 0 0.0078 4.1210 -0.0778 C 0 0 0 0 0 0 -0.3179 3.8271 1.2597 C 0 0 0 0 0 0 -1.6010 4.1240 1.7734 C 0 0 0 0 0 0 -1.8599 3.7855 3.2007 C 0 0 0 0 0 0 -1.7146 2.6351 3.6155 O 0 0 0 0 0 0 -2.2274 4.8975 4.1335 C 0 0 0 0 0 0 -1.9478 6.2518 3.8330 C 0 0 0 0 0 0 -2.3156 7.2743 4.7288 C 0 0 0 0 0 0 -2.9598 6.9556 5.9432 C 0 0 0 0 0 0 -3.2367 5.6073 6.2522 C 0 0 0 0 0 0 -2.8667 4.5876 5.3549 C 0 0 0 0 0 0 -3.3507 8.0512 6.9158 C 0 0 0 0 0 0 -1.0512 8.5860 7.6920 C 0 0 0 0 0 0 -0.0764 8.5327 8.8825 C 0 0 0 0 0 0 -0.6557 9.3297 10.0593 C 0 0 0 0 0 0 -2.0496 8.8160 10.4435 C 0 0 0 0 0 0 -2.9735 8.8659 9.2132 C 0 0 0 0 0 0 0.1811 9.1916 11.1518 O 0 0 0 0 0 0 0.8763 10.4150 11.2761 C 0 0 0 0 0 0 -0.1580 11.4005 10.7525 C 0 0 0 0 0 0 -0.7459 10.6657 9.6959 O 0 0 0 0 0 0 -6.3743 4.4999 0.4735 H 0 0 0 0 0 0 -5.1127 3.4038 -0.1028 H 0 0 0 0 0 0 -5.2316 5.0463 -0.7553 H 0 0 0 0 0 0 -2.9680 5.4382 -1.0865 H 0 0 0 0 0 0 -0.7055 4.9372 -1.9461 H 0 0 0 0 0 0 0.9928 3.8906 -0.4600 H 0 0 0 0 0 0 0.4254 3.3667 1.8963 H 0 0 0 0 0 0 -1.4596 6.5179 2.9051 H 0 0 0 0 0 0 -2.1036 8.3008 4.4629 H 0 0 0 0 0 0 -3.7451 5.3338 7.1663 H 0 0 0 0 0 0 -3.0902 3.5560 5.5960 H 0 0 0 0 0 0 -3.3951 9.0176 6.4094 H 0 0 0 0 0 0 -4.3638 7.8386 7.2627 H 0 0 0 0 0 0 -0.6397 7.9792 6.8847 H 0 0 0 0 0 0 -1.1141 9.6073 7.3111 H 0 0 0 0 0 0 0.8940 8.9515 8.6108 H 0 0 0 0 0 0 0.0960 7.5042 9.2037 H 0 0 0 0 0 0 -2.4441 9.4295 11.2552 H 0 0 0 0 0 0 -1.9569 7.7983 10.8262 H 0 0 0 0 0 0 -3.1404 9.9041 8.9182 H 0 0 0 0 0 0 -3.9485 8.4603 9.4881 H 0 0 0 0 0 0 1.7629 10.4040 10.6401 H 0 0 0 0 0 0 1.1821 10.6163 12.3032 H 0 0 0 0 0 0 0.2775 12.3407 10.4132 H 0 0 0 0 0 0 -0.9089 11.6155 11.5145 H 0 0 0 0 0 0 -2.4115 8.1043 8.0649 N 0 3 0 0 0 0 -2.3080 7.1438 8.3633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02514726 > 54.6072 > 5.76209e-05 > 1 > ZINC02514726-835 $$$$ ZINC02514778 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.8450 10.0039 5.9386 C 0 0 0 0 0 0 -2.7239 8.5652 5.4291 C 0 0 0 0 0 0 -2.0905 7.7732 6.4188 O 0 0 0 0 0 0 -1.8844 6.4628 6.1962 C 0 0 0 0 0 0 -2.1843 5.8999 5.1406 O 0 0 0 0 0 0 -1.2324 5.7820 7.3623 C 0 0 0 0 0 0 -0.3843 6.5409 8.2078 C 0 0 0 0 0 0 0.2603 5.9508 9.3109 C 0 0 0 0 0 0 0.0636 4.5891 9.5945 C 0 0 0 0 0 0 -0.7797 3.8194 8.7737 C 0 0 0 0 0 0 -1.4265 4.3990 7.6585 C 0 0 0 0 0 0 -2.3287 3.5174 6.8692 C 0 0 0 0 0 0 -3.5121 3.3884 7.1784 O 0 0 0 0 0 0 -1.7351 2.7970 5.6980 C 0 0 0 0 0 0 -2.5632 1.9642 4.9115 C 0 0 0 0 0 0 -2.0513 1.2993 3.7816 C 0 0 0 0 0 0 -0.6986 1.4643 3.4178 C 0 0 0 0 0 0 0.1436 2.2708 4.2119 C 0 0 0 0 0 0 -0.3715 2.9335 5.3424 C 0 0 0 0 0 0 -0.1664 0.7989 2.1641 C 0 0 0 0 0 0 -0.5407 0.6597 -0.2705 C 0 0 0 0 0 0 -1.2871 1.2644 -1.4705 C 0 0 0 0 0 0 -0.5869 2.8696 -1.9194 S 0 0 0 0 0 0 -0.7275 3.6853 -0.3115 C 0 0 0 0 0 0 -0.0330 2.8603 0.7832 C 0 0 0 0 0 0 -3.4358 10.0472 6.8541 H 0 0 0 0 0 0 -1.8643 10.4299 6.1517 H 0 0 0 0 0 0 -3.3314 10.6390 5.1982 H 0 0 0 0 0 0 -2.1434 8.5404 4.5058 H 0 0 0 0 0 0 -3.7127 8.1605 5.2079 H 0 0 0 0 0 0 -0.2134 7.5915 8.0170 H 0 0 0 0 0 0 0.9014 6.5470 9.9452 H 0 0 0 0 0 0 0.5499 4.1390 10.4488 H 0 0 0 0 0 0 -0.9400 2.7769 9.0130 H 0 0 0 0 0 0 -3.6060 1.8400 5.1753 H 0 0 0 0 0 0 -2.7157 0.6695 3.2065 H 0 0 0 0 0 0 1.1881 2.4010 3.9635 H 0 0 0 0 0 0 0.2920 3.5564 5.9272 H 0 0 0 0 0 0 -0.5159 -0.2354 2.1702 H 0 0 0 0 0 0 0.9246 0.7564 2.1811 H 0 0 0 0 0 0 -0.9639 -0.3266 -0.0715 H 0 0 0 0 0 0 0.5092 0.4998 -0.5246 H 0 0 0 0 0 0 -1.2139 0.6027 -2.3355 H 0 0 0 0 0 0 -2.3506 1.3814 -1.2560 H 0 0 0 0 0 0 -0.2727 4.6748 -0.3854 H 0 0 0 0 0 0 -1.7811 3.8438 -0.0756 H 0 0 0 0 0 0 1.0314 2.7636 0.5610 H 0 0 0 0 0 0 -0.1021 3.4265 1.7128 H 0 0 0 0 0 0 -0.6447 1.5088 0.9495 N 0 3 0 0 0 0 -1.6296 1.6670 1.1105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02514778 > 44.1867 > 0.000113459 > 1 > ZINC02514778-836 $$$$ ZINC02514888 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8936 0.7283 6.1021 C 0 0 0 0 0 0 2.3656 1.7344 5.0491 C 0 0 0 0 0 0 1.9348 1.3047 3.7693 O 0 0 0 0 0 0 2.2263 2.0430 2.6834 C 0 0 0 0 0 0 2.8969 3.0769 2.7268 O 0 0 0 0 0 0 1.6659 1.4522 1.4248 C 0 0 0 0 0 0 1.4971 0.0467 1.3467 C 0 0 0 0 0 0 0.9884 -0.5610 0.1837 C 0 0 0 0 0 0 0.6323 0.2270 -0.9233 C 0 0 0 0 0 0 0.7836 1.6238 -0.8642 C 0 0 0 0 0 0 1.2992 2.2451 0.2961 C 0 0 0 0 0 0 1.3870 3.7307 0.2851 C 0 0 0 0 0 0 0.4492 4.4196 0.6836 O 0 0 0 0 0 0 2.6517 4.3410 -0.2350 C 0 0 0 0 0 0 3.7493 3.5532 -0.6584 C 0 0 0 0 0 0 4.9356 4.1618 -1.1113 C 0 0 0 0 0 0 5.0428 5.5681 -1.1459 C 0 0 0 0 0 0 3.9462 6.3604 -0.7477 C 0 0 0 0 0 0 2.7625 5.7490 -0.2937 C 0 0 0 0 0 0 6.3364 6.2292 -1.5781 C 0 0 0 0 0 0 7.5893 5.5562 0.4938 C 0 0 0 0 0 0 8.9389 6.0427 0.9434 C 0 0 0 0 0 0 9.3010 7.1453 0.2949 C 0 0 0 0 0 0 8.2512 7.5757 -0.6921 C 0 0 0 0 0 0 0.8063 0.6467 6.1068 H 0 0 0 0 0 0 2.3038 -0.2636 5.9106 H 0 0 0 0 0 0 2.2090 1.0333 7.1000 H 0 0 0 0 0 0 3.4533 1.8159 5.0668 H 0 0 0 0 0 0 1.9574 2.7232 5.2644 H 0 0 0 0 0 0 1.7623 -0.5867 2.1821 H 0 0 0 0 0 0 0.8651 -1.6343 0.1443 H 0 0 0 0 0 0 0.2313 -0.2394 -1.8123 H 0 0 0 0 0 0 0.4870 2.2229 -1.7144 H 0 0 0 0 0 0 3.6967 2.4731 -0.6315 H 0 0 0 0 0 0 5.7572 3.5323 -1.4240 H 0 0 0 0 0 0 3.9932 7.4402 -0.7800 H 0 0 0 0 0 0 1.9305 6.3673 0.0190 H 0 0 0 0 0 0 6.9258 5.5514 -2.1988 H 0 0 0 0 0 0 6.0949 7.0941 -2.1990 H 0 0 0 0 0 0 6.9126 5.4038 1.3367 H 0 0 0 0 0 0 7.7065 4.6116 -0.0403 H 0 0 0 0 0 0 9.5303 5.5242 1.6874 H 0 0 0 0 0 0 10.2370 7.6740 0.4236 H 0 0 0 0 0 0 8.6332 7.4466 -1.7067 H 0 0 0 0 0 0 7.9703 8.6203 -0.5480 H 0 0 0 0 0 0 7.1127 6.6603 -0.3916 N 0 3 0 0 0 0 6.4695 7.1931 0.1783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02514888 > 55.8988 > 0.000120107 > 1 > ZINC02514888-837 $$$$ ZINC02521075 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.6516 2.6488 -4.5749 C 0 0 0 0 0 0 -3.9730 3.3668 -3.5541 O 0 0 0 0 0 0 -2.8832 2.7769 -2.9551 C 0 0 0 0 0 0 -2.2278 3.5195 -1.9557 C 0 0 0 0 0 0 -1.1036 2.9992 -1.2879 C 0 0 0 0 0 0 -0.6085 1.7152 -1.6070 C 0 0 0 0 0 0 -1.2678 0.9671 -2.6086 C 0 0 0 0 0 0 -2.3913 1.4898 -3.2780 C 0 0 0 0 0 0 0.4729 1.2097 -0.9621 N 0 0 0 0 0 0 1.6504 2.0235 -0.6582 C 0 0 0 0 0 0 2.1557 1.7788 0.7732 C 0 0 0 0 0 0 1.1284 -0.4518 0.7633 C 0 0 0 0 0 0 0.6025 -0.2166 -0.6637 C 0 0 0 0 0 0 2.9478 0.0299 2.3580 C 0 0 0 0 0 0 4.4130 0.4990 2.5192 C 0 0 0 0 0 0 5.0173 0.0778 3.8667 C 0 0 0 0 0 0 4.3131 -0.5509 4.6547 O 0 0 0 0 0 0 6.4300 0.4564 4.1449 C 0 0 0 0 0 0 7.2144 1.1837 3.2160 C 0 0 0 0 0 0 8.5483 1.5224 3.5179 C 0 0 0 0 0 0 9.1163 1.1406 4.7488 C 0 0 0 0 0 0 10.4512 1.4780 5.0541 C 0 0 0 0 0 0 11.0119 1.0926 6.2874 C 0 0 0 0 0 0 10.2408 0.3697 7.2180 C 0 0 0 0 0 0 8.9072 0.0303 6.9176 C 0 0 0 0 0 0 8.3409 0.4137 5.6842 C 0 0 0 0 0 0 7.0070 0.0767 5.3786 C 0 0 0 0 0 0 -5.4813 3.2502 -4.9467 H 0 0 0 0 0 0 -3.9940 2.4379 -5.4193 H 0 0 0 0 0 0 -5.0668 1.7138 -4.1966 H 0 0 0 0 0 0 -2.5990 4.5012 -1.6990 H 0 0 0 0 0 0 -0.6483 3.6007 -0.5167 H 0 0 0 0 0 0 -0.9141 -0.0115 -2.8954 H 0 0 0 0 0 0 -2.8579 0.8842 -4.0399 H 0 0 0 0 0 0 2.4305 1.7722 -1.3792 H 0 0 0 0 0 0 1.4575 3.0871 -0.8047 H 0 0 0 0 0 0 1.4326 2.1733 1.4901 H 0 0 0 0 0 0 3.0795 2.3391 0.9185 H 0 0 0 0 0 0 0.3613 -0.1664 1.4864 H 0 0 0 0 0 0 1.3103 -1.5186 0.9054 H 0 0 0 0 0 0 -0.3618 -0.7189 -0.7655 H 0 0 0 0 0 0 1.2665 -0.6728 -1.4003 H 0 0 0 0 0 0 2.3200 0.4694 3.1367 H 0 0 0 0 0 0 2.9148 -1.0504 2.5179 H 0 0 0 0 0 0 5.0350 0.0779 1.7291 H 0 0 0 0 0 0 4.4839 1.5842 2.4543 H 0 0 0 0 0 0 6.8215 1.4973 2.2616 H 0 0 0 0 0 0 9.1380 2.0775 2.8021 H 0 0 0 0 0 0 11.0524 2.0325 4.3481 H 0 0 0 0 0 0 12.0349 1.3518 6.5204 H 0 0 0 0 0 0 10.6732 0.0751 8.1637 H 0 0 0 0 0 0 8.3252 -0.5245 7.6393 H 0 0 0 0 0 0 6.4244 -0.4786 6.1014 H 0 0 0 0 0 0 2.3682 0.3277 1.0205 N 0 3 0 0 0 0 3.0221 0.0134 0.3181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 54 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02521075 > 56.4264 > 5.48266e-05 > 1 > ZINC02521075-838 $$$$ ZINC02526779 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.5208 1.8723 -0.7137 C 0 0 0 0 0 0 2.7177 1.1332 -0.7357 C 0 0 0 0 0 0 2.7016 -0.2081 -0.3159 C 0 0 0 0 0 0 0.3559 -0.1042 0.1454 C 0 0 0 0 0 0 0.3331 1.2504 -0.2692 C 0 0 0 0 0 0 -0.7487 -0.7677 0.5880 N 0 0 0 0 0 0 -1.7634 -0.1217 1.4296 C 0 0 0 0 0 0 -3.1967 -0.6348 1.1601 C 0 0 0 0 0 0 -2.2830 -2.7385 0.2898 C 0 0 0 0 0 0 -0.8477 -2.2322 0.5563 C 0 0 0 0 0 0 -4.6556 -2.6470 0.9754 C 0 0 0 0 0 0 -5.5965 -2.3679 2.1605 C 0 0 0 0 0 0 -6.9125 -3.1650 2.0720 C 0 0 0 0 0 0 -7.8273 -2.9891 3.2987 C 0 0 1 0 0 0 -8.1048 -1.9388 3.4086 H 0 0 0 0 0 0 -9.0956 -3.8128 3.1588 C 0 0 0 0 0 0 -9.0848 -5.1997 3.4307 C 0 0 0 0 0 0 -10.2631 -5.9600 3.2916 C 0 0 0 0 0 0 -11.4574 -5.3406 2.8799 C 0 0 0 0 0 0 -11.4745 -3.9600 2.6085 C 0 0 0 0 0 0 -10.2977 -3.1969 2.7468 C 0 0 0 0 0 0 -12.5865 -6.0716 2.7424 F 0 0 0 0 0 0 -7.0857 -3.3592 4.4396 O 0 0 0 0 0 0 1.5177 2.9050 -1.0382 H 0 0 0 0 0 0 3.6418 1.5924 -1.0717 H 0 0 0 0 0 0 3.5856 -0.8382 -0.3003 H 0 0 0 0 0 0 -0.5733 1.8381 -0.2810 H 0 0 0 0 0 0 -1.4974 -0.3063 2.4722 H 0 0 0 0 0 0 -1.7474 0.9624 1.3176 H 0 0 0 0 0 0 -3.5346 -0.2824 0.1830 H 0 0 0 0 0 0 -3.8711 -0.1936 1.8956 H 0 0 0 0 0 0 -2.5602 -2.5225 -0.7446 H 0 0 0 0 0 0 -2.3046 -3.8258 0.3922 H 0 0 0 0 0 0 -0.1936 -2.6372 -0.2187 H 0 0 0 0 0 0 -0.4784 -2.6257 1.5053 H 0 0 0 0 0 0 -5.0762 -2.2506 0.0487 H 0 0 0 0 0 0 -4.5972 -3.7298 0.8431 H 0 0 0 0 0 0 -5.0877 -2.6336 3.0885 H 0 0 0 0 0 0 -5.8378 -1.3070 2.2330 H 0 0 0 0 0 0 -7.4625 -2.8721 1.1759 H 0 0 0 0 0 0 -6.6900 -4.2271 1.9547 H 0 0 0 0 0 0 -8.1744 -5.6879 3.7477 H 0 0 0 0 0 0 -10.2591 -7.0201 3.5005 H 0 0 0 0 0 0 -12.3973 -3.4928 2.2955 H 0 0 0 0 0 0 -10.3313 -2.1380 2.5356 H 0 0 0 0 0 0 -7.6881 -3.3958 5.1732 H 0 0 0 0 0 0 1.5383 -0.7653 0.0998 N 0 3 0 0 0 0 1.5965 -1.7374 0.4089 H 0 0 0 0 0 0 -3.2806 -2.1205 1.2036 N 0 3 0 0 0 0 -3.0423 -2.4162 2.1429 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 47 2 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 49 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC02526779 > 14_S_23_16_13_15 > 111.187 > 7.86206e-05 > 1 > 14_S_23_16_13_15 > 14_S_23_16_13_15 > ZINC02526779-839 $$$$ ZINC02531952 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.1757 -3.9989 0.7097 C 0 0 0 0 0 0 6.3842 -2.7855 1.4152 O 0 0 0 0 0 0 7.6338 -2.3104 1.5242 C 0 0 0 0 0 0 8.6154 -2.8444 1.0143 O 0 0 0 0 0 0 7.7416 -1.0474 2.2687 C 0 0 0 0 0 0 8.8830 -0.2495 2.3955 C 0 0 0 0 0 0 8.4977 0.8029 3.1794 C 0 0 0 0 0 0 7.2356 0.6599 3.5086 C 0 0 0 0 0 0 6.6858 -0.4431 2.9943 N 0 0 0 0 0 0 5.2816 -0.7323 3.2721 C 0 0 0 0 0 0 4.3409 0.0412 2.3204 C 0 0 2 0 0 0 4.4725 1.1093 2.5036 H 0 0 0 0 0 0 2.8573 -0.3392 2.4756 C 0 0 0 0 0 0 0.9440 -0.6882 0.9227 C 0 0 0 0 0 0 0.3100 -0.2080 -0.3950 C 0 0 0 0 0 0 -0.1044 1.2673 -0.3083 C 0 0 0 0 0 0 1.0917 2.1286 0.1199 C 0 0 0 0 0 0 1.7083 1.6102 1.4308 C 0 0 0 0 0 0 4.6718 -0.2007 0.9620 O 0 0 0 0 0 0 6.8911 1.7650 4.3240 C 0 0 0 0 0 0 8.0704 2.4988 4.3844 C 0 0 0 0 0 0 9.1035 1.9001 3.6614 O 0 0 0 0 0 0 8.3783 3.7599 5.0531 C 0 0 0 0 0 0 7.4320 4.3766 5.9049 C 0 0 0 0 0 0 7.7294 5.5928 6.5500 C 0 0 0 0 0 0 8.9782 6.2087 6.3519 C 0 0 0 0 0 0 9.9291 5.6056 5.5095 C 0 0 0 0 0 0 9.6310 4.3894 4.8657 C 0 0 0 0 0 0 6.7271 -4.8182 1.1736 H 0 0 0 0 0 0 5.1170 -4.2568 0.7129 H 0 0 0 0 0 0 6.5011 -3.9072 -0.3276 H 0 0 0 0 0 0 9.8596 -0.4305 1.9674 H 0 0 0 0 0 0 5.0680 -0.4644 4.3088 H 0 0 0 0 0 0 5.1120 -1.8066 3.2205 H 0 0 0 0 0 0 2.4441 0.0181 3.4206 H 0 0 0 0 0 0 2.7868 -1.4284 2.4997 H 0 0 0 0 0 0 0.1966 -0.6921 1.7185 H 0 0 0 0 0 0 1.2782 -1.7199 0.7977 H 0 0 0 0 0 0 -0.5595 -0.8224 -0.6364 H 0 0 0 0 0 0 1.0127 -0.3447 -1.2192 H 0 0 0 0 0 0 -0.4881 1.6081 -1.2719 H 0 0 0 0 0 0 -0.9231 1.3842 0.4042 H 0 0 0 0 0 0 1.8443 2.1341 -0.6710 H 0 0 0 0 0 0 0.7750 3.1663 0.2409 H 0 0 0 0 0 0 0.9981 1.7371 2.2502 H 0 0 0 0 0 0 2.5810 2.2173 1.6751 H 0 0 0 0 0 0 5.6210 -0.1473 0.8728 H 0 0 0 0 0 0 5.9563 2.0126 4.7999 H 0 0 0 0 0 0 6.4683 3.9238 6.0816 H 0 0 0 0 0 0 7.0019 6.0547 7.2018 H 0 0 0 0 0 0 9.2089 7.1403 6.8477 H 0 0 0 0 0 0 10.8906 6.0754 5.3585 H 0 0 0 0 0 0 10.3807 3.9461 4.2250 H 0 0 0 0 0 0 2.0893 0.1763 1.3142 N 0 3 0 0 0 0 2.7880 0.1085 0.5756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 54 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02531952 > 11_R_19_13_10_12 > 73.556 > 4.81641e-05 > 1 > 11_R_19_13_10_12 > 11_R_19_13_10_12 > ZINC02531952-840 $$$$ ZINC02531954 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.0982 -2.1246 -2.3940 C 0 0 0 0 0 0 -0.3996 -0.8923 -2.4734 O 0 0 0 0 0 0 -0.5505 -0.1353 -3.5706 C 0 0 0 0 0 0 -1.2934 -0.4268 -4.5048 O 0 0 0 0 0 0 0.2045 1.1252 -3.5473 C 0 0 0 0 0 0 0.0700 2.1919 -4.4440 C 0 0 0 0 0 0 0.9708 3.1378 -4.0347 C 0 0 0 0 0 0 1.6077 2.6649 -2.9740 C 0 0 0 0 0 0 1.2075 1.4482 -2.6003 N 0 0 0 0 0 0 1.8180 0.8139 -1.4383 C 0 0 0 0 0 0 1.2079 1.3487 -0.1238 C 0 0 2 0 0 0 1.4090 2.4197 -0.0566 H 0 0 0 0 0 0 1.7358 0.6422 1.1347 C 0 0 0 0 0 0 0.8795 0.0458 3.4108 C 0 0 0 0 0 0 0.4959 0.8638 4.6419 C 0 0 0 0 0 0 1.1551 2.2153 4.3770 C 0 0 0 0 0 0 1.1094 2.3717 2.8512 C 0 0 0 0 0 0 -0.2009 1.1816 -0.1111 O 0 0 0 0 0 0 2.5022 3.7156 -2.6600 C 0 0 0 0 0 0 3.4804 3.8572 -1.6496 C 0 0 0 0 0 0 4.2338 5.0523 -1.5906 C 0 0 0 0 0 0 4.0204 6.0956 -2.5232 C 0 0 0 0 0 0 3.0502 5.9628 -3.5389 C 0 0 0 0 0 0 2.3081 4.7741 -3.5928 C 0 0 0 0 0 0 1.3022 4.3848 -4.4893 O 0 0 0 0 0 0 -2.1763 -1.9648 -2.4428 H 0 0 0 0 0 0 -0.8098 -2.7886 -3.2103 H 0 0 0 0 0 0 -0.8704 -2.6241 -1.4526 H 0 0 0 0 0 0 -0.6064 2.2543 -5.2852 H 0 0 0 0 0 0 2.8931 0.9955 -1.4666 H 0 0 0 0 0 0 1.7197 -0.2675 -1.5143 H 0 0 0 0 0 0 1.6665 -0.4373 0.9851 H 0 0 0 0 0 0 2.7878 0.8688 1.3168 H 0 0 0 0 0 0 0.1924 -0.7820 3.2267 H 0 0 0 0 0 0 1.8787 -0.3723 3.5502 H 0 0 0 0 0 0 0.8258 0.4063 5.5764 H 0 0 0 0 0 0 -0.5884 0.9801 4.6956 H 0 0 0 0 0 0 2.1923 2.1906 4.7167 H 0 0 0 0 0 0 0.6609 3.0354 4.9012 H 0 0 0 0 0 0 2.0236 2.8400 2.4817 H 0 0 0 0 0 0 0.2745 3.0090 2.5536 H 0 0 0 0 0 0 -0.5362 1.4573 -0.9620 H 0 0 0 0 0 0 3.6725 3.0722 -0.9379 H 0 0 0 0 0 0 4.9920 5.1737 -0.8300 H 0 0 0 0 0 0 4.6097 7.0000 -2.4648 H 0 0 0 0 0 0 2.8834 6.7493 -4.2607 H 0 0 0 0 0 0 0.8901 1.0140 2.2931 N 0 3 0 0 0 0 -0.0389 1.0239 1.8751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 47 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02531954 > 11_R_18_13_10_12 > 85.5836 > 9.28041e-05 > 1 > 11_R_18_13_10_12 > 11_R_18_13_10_12 > ZINC02531954-841 $$$$ ZINC02531955 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.6562 1.3617 0.1921 C 0 0 0 0 0 0 3.3397 1.8850 0.1035 O 0 0 0 0 0 0 2.3027 1.0441 0.2771 C 0 0 0 0 0 0 2.4288 -0.1648 0.4556 O 0 0 0 0 0 0 0.9810 1.6797 0.1899 C 0 0 0 0 0 0 -0.2590 1.0314 0.1639 C 0 0 0 0 0 0 -1.1954 2.0258 0.0748 C 0 0 0 0 0 0 -0.5602 3.1886 0.0542 C 0 0 0 0 0 0 0.7687 3.0776 0.1275 N 0 0 0 0 0 0 1.6153 4.2637 0.1264 C 0 0 0 0 0 0 2.0877 4.6159 -1.3001 C 0 0 2 0 0 0 2.6205 3.7563 -1.7104 H 0 0 0 0 0 0 2.9824 5.8660 -1.3608 C 0 0 0 0 0 0 4.0916 5.6048 -3.5769 C 0 0 0 0 0 0 4.0016 5.9989 -5.0614 C 0 0 0 0 0 0 4.1320 7.5178 -5.2402 C 0 0 0 0 0 0 3.0931 8.2437 -4.3742 C 0 0 0 0 0 0 3.1934 7.8105 -2.9008 C 0 0 0 0 0 0 0.9811 4.8823 -2.1482 O 0 0 0 0 0 0 -1.6250 4.1158 -0.0519 C 0 0 0 0 0 0 -1.6506 5.5268 -0.1317 C 0 0 0 0 0 0 -2.8983 6.1839 -0.2347 C 0 0 0 0 0 0 -4.1088 5.4510 -0.2609 C 0 0 0 0 0 0 -4.0956 4.0423 -0.1861 C 0 0 0 0 0 0 -2.8546 3.3973 -0.0836 C 0 0 0 0 0 0 -2.5609 2.0287 -0.0025 O 0 0 0 0 0 0 4.8234 0.5970 -0.5680 H 0 0 0 0 0 0 5.3871 2.1560 0.0432 H 0 0 0 0 0 0 4.8324 0.9173 1.1729 H 0 0 0 0 0 0 -0.4384 -0.0340 0.2031 H 0 0 0 0 0 0 1.0759 5.0922 0.5843 H 0 0 0 0 0 0 2.4646 4.0904 0.7871 H 0 0 0 0 0 0 2.5206 6.6450 -0.7511 H 0 0 0 0 0 0 3.9678 5.6792 -0.9300 H 0 0 0 0 0 0 5.0918 5.8195 -3.1957 H 0 0 0 0 0 0 3.9459 4.5275 -3.4871 H 0 0 0 0 0 0 3.0534 5.6582 -5.4816 H 0 0 0 0 0 0 4.7827 5.4915 -5.6307 H 0 0 0 0 0 0 4.0005 7.7861 -6.2903 H 0 0 0 0 0 0 5.1381 7.8414 -4.9667 H 0 0 0 0 0 0 2.0904 8.0406 -4.7554 H 0 0 0 0 0 0 3.2328 9.3233 -4.4562 H 0 0 0 0 0 0 2.4000 8.3013 -2.3341 H 0 0 0 0 0 0 4.1408 8.1467 -2.4749 H 0 0 0 0 0 0 0.3098 4.2214 -1.9805 H 0 0 0 0 0 0 -0.7448 6.1098 -0.1158 H 0 0 0 0 0 0 -2.9339 7.2626 -0.2914 H 0 0 0 0 0 0 -5.0528 5.9720 -0.3372 H 0 0 0 0 0 0 -5.0130 3.4719 -0.2056 H 0 0 0 0 0 0 3.0789 6.3338 -2.7664 N 0 3 0 0 0 0 2.1606 6.0659 -3.1187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02531955 > 11_R_19_13_10_12 > 75.5079 > 0.000131009 > 1 > 11_R_19_13_10_12 > 11_R_19_13_10_12 > ZINC02531955-842 $$$$ ZINC02541639 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.4847 1.6280 -1.0963 C 0 0 0 0 0 0 -2.5546 2.5513 -1.0313 C 0 0 0 0 0 0 -2.3022 3.9410 -1.0324 C 0 0 0 0 0 0 -0.9663 4.3816 -1.0923 C 0 0 0 0 0 0 0.0886 3.4664 -1.1825 C 0 0 0 0 0 0 -0.1499 2.0810 -1.1779 C 0 0 0 0 0 0 1.3328 4.2116 -1.3064 C 0 0 0 0 0 0 2.6588 3.7646 -1.4434 C 0 0 0 0 0 0 3.6835 4.7286 -1.5676 C 0 0 0 0 0 0 3.3773 6.1099 -1.5572 C 0 0 0 0 0 0 2.0421 6.5484 -1.4191 C 0 0 0 0 0 0 1.0308 5.5777 -1.2914 C 0 0 0 0 0 0 -0.4604 5.8216 -1.1155 C 0 0 2 0 0 0 -0.7467 6.5966 0.1812 C 0 0 0 0 0 0 -2.1424 6.7247 0.4199 O 0 0 0 0 0 0 -2.5550 7.1610 1.6162 C 0 0 0 0 0 0 -1.7965 7.5043 2.5181 O 0 0 0 0 0 0 -3.9525 7.1208 1.7160 N 0 0 0 0 0 0 -4.8544 6.5705 0.6971 C 0 0 0 0 0 0 -5.4610 5.2524 1.2137 C 0 0 0 0 0 0 -5.2177 6.0949 3.5483 C 0 0 0 0 0 0 -4.6141 7.3967 2.9924 C 0 0 0 0 0 0 -6.7578 4.2019 3.0585 C 0 0 0 0 0 0 -7.9954 4.5959 3.8789 C 0 0 0 0 0 0 -8.6447 5.6430 3.1764 O 0 0 0 0 0 0 -1.6874 0.5664 -1.1040 H 0 0 0 0 0 0 -3.5698 2.1843 -0.9975 H 0 0 0 0 0 0 -3.1141 4.6490 -1.0077 H 0 0 0 0 0 0 0.6693 1.3803 -1.2517 H 0 0 0 0 0 0 2.8893 2.7095 -1.4592 H 0 0 0 0 0 0 4.7098 4.4079 -1.6763 H 0 0 0 0 0 0 4.1733 6.8343 -1.6572 H 0 0 0 0 0 0 1.8103 7.6036 -1.4119 H 0 0 0 0 0 0 -0.8557 6.3422 -1.9882 H 0 0 0 0 0 0 -0.2780 6.0747 1.0177 H 0 0 0 0 0 0 -0.2982 7.5897 0.1325 H 0 0 0 0 0 0 -5.6461 7.2989 0.5134 H 0 0 0 0 0 0 -4.3865 6.4193 -0.2757 H 0 0 0 0 0 0 -4.6817 4.4900 1.2783 H 0 0 0 0 0 0 -6.1991 4.8895 0.4960 H 0 0 0 0 0 0 -4.4121 5.4164 3.8366 H 0 0 0 0 0 0 -5.7803 6.3172 4.4562 H 0 0 0 0 0 0 -3.9354 7.8359 3.7273 H 0 0 0 0 0 0 -5.3934 8.1436 2.8323 H 0 0 0 0 0 0 -7.0965 3.5950 2.2165 H 0 0 0 0 0 0 -6.0717 3.5769 3.6331 H 0 0 0 0 0 0 -8.6662 3.7429 4.0023 H 0 0 0 0 0 0 -7.7239 4.9393 4.8790 H 0 0 0 0 0 0 -9.5074 5.7866 3.5568 H 0 0 0 0 0 0 -6.0952 5.4264 2.5489 N 0 3 0 0 0 0 -6.9022 6.0345 2.4188 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 50 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02541639 > 54.2542 > 7.65116e-05 > 1 > 13_ANS_4_12_14_34 > 13_ANS_4_12_14_34 > ZINC02541639-843 $$$$ ZINC02542180 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.7826 -8.5604 -3.9304 C 0 0 0 0 0 0 -1.7858 -7.6966 -4.7103 C 0 0 0 0 0 0 -1.1435 -6.6399 -3.8328 C 0 0 0 0 0 0 0.0477 -6.9266 -3.1352 C 0 0 0 0 0 0 0.6426 -5.9467 -2.3169 C 0 0 0 0 0 0 0.0512 -4.6712 -2.1930 C 0 0 0 0 0 0 -1.1479 -4.3889 -2.8821 C 0 0 0 0 0 0 -1.7408 -5.3694 -3.7012 C 0 0 0 0 0 0 0.6722 -3.6580 -1.3246 C 0 0 0 0 0 0 0.0799 -2.5925 -0.7648 C 0 0 0 0 0 0 1.1565 -1.8875 -0.0165 C 0 0 2 0 0 0 1.1224 -2.3406 0.9728 H 0 0 0 0 0 0 1.2402 -0.4067 0.2229 C 0 0 0 0 0 0 0.1073 0.4287 0.2767 C 0 0 0 0 0 0 0.2709 1.7974 0.5656 C 0 0 0 0 0 0 1.5581 2.3194 0.8052 C 0 0 0 0 0 0 2.6878 1.4778 0.7545 C 0 0 0 0 0 0 2.5444 0.1070 0.4644 C 0 0 0 0 0 0 3.6933 -0.6843 0.3913 O 0 0 0 0 0 0 3.5879 -2.0627 0.0623 C 0 0 1 0 0 0 2.3560 -2.2736 -0.7145 N 0 0 1 0 0 0 2.0505 -3.5984 -1.1234 N 0 0 0 0 0 0 4.7662 -2.3816 -0.8805 C 0 0 0 0 0 0 3.5979 -2.9009 1.3741 C 0 0 0 0 0 0 4.9140 -2.8700 2.1504 C 0 0 0 0 0 0 5.6635 -3.8441 2.1701 O 0 0 0 0 0 0 5.2600 -1.6025 2.9198 C 0 0 0 0 0 0 -3.5860 -7.9529 -3.5128 H 0 0 0 0 0 0 -3.2344 -9.3140 -4.5755 H 0 0 0 0 0 0 -2.2923 -9.0776 -3.1052 H 0 0 0 0 0 0 -2.2886 -7.2121 -5.5483 H 0 0 0 0 0 0 -1.0077 -8.3258 -5.1445 H 0 0 0 0 0 0 0.5059 -7.9014 -3.2199 H 0 0 0 0 0 0 1.5465 -6.1860 -1.7765 H 0 0 0 0 0 0 -1.6150 -3.4193 -2.7964 H 0 0 0 0 0 0 -2.6571 -5.1426 -4.2268 H 0 0 0 0 0 0 -0.9636 -2.3170 -0.7704 H 0 0 0 0 0 0 -0.8799 0.0265 0.1046 H 0 0 0 0 0 0 -0.5913 2.4473 0.6069 H 0 0 0 0 0 0 1.6810 3.3697 1.0254 H 0 0 0 0 0 0 3.6722 1.8859 0.9303 H 0 0 0 0 0 0 2.6325 -4.0143 -1.8381 H 0 0 0 0 0 0 5.7111 -2.0885 -0.4230 H 0 0 0 0 0 0 4.8041 -3.4482 -1.1019 H 0 0 0 0 0 0 4.6581 -1.8257 -1.8127 H 0 0 0 0 0 0 2.8203 -2.5420 2.0447 H 0 0 0 0 0 0 3.3701 -3.9386 1.1315 H 0 0 0 0 0 0 4.3540 -1.1003 3.2583 H 0 0 0 0 0 0 5.8728 -1.8429 3.7881 H 0 0 0 0 0 0 5.8158 -0.9188 2.2786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC02542180 > 11_R_21_13_10_12 > 20_S_19_21_24_23 > 21_S_22_20_11 > 32.8263 > 9.40993e-05 > 1 > 11_R_21_13_10_12 > 20_S_19_21_24_23 > 21_S_22_20_11 > 11_R_21_13_10_12 > 20_S_19_21_24_23 > 21_S_22_20_11 > ZINC02542180-844 $$$$ ZINC02547067 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.5386 2.0378 0.2269 C 0 0 0 0 0 0 0.8038 1.5081 -0.2832 C 0 0 0 0 0 0 0.6648 0.1366 -0.6234 O 0 0 0 0 0 0 1.7158 -0.5287 -1.1046 C 0 0 0 0 0 0 2.8558 -0.0892 -1.2340 O 0 0 0 0 0 0 1.3877 -1.9869 -1.4274 C 0 0 2 0 0 0 0.3949 -2.0000 -1.8819 H 0 0 0 0 0 0 1.4059 -2.8685 -0.1576 C 0 0 0 0 0 0 3.4243 -3.2641 -1.3753 C 0 0 0 0 0 0 2.4359 -2.6223 -2.3622 C 0 0 1 0 0 0 2.9600 -1.8924 -2.9801 H 0 0 0 0 0 0 1.7693 -3.6557 -3.2805 C 0 0 0 0 0 0 1.6899 -4.8122 -2.8608 O 0 0 0 0 0 0 1.2099 -3.2064 -4.5853 C 0 0 0 0 0 0 1.1616 -1.8406 -4.9614 C 0 0 0 0 0 0 0.6135 -1.4619 -6.2027 C 0 0 0 0 0 0 0.1053 -2.4381 -7.0788 C 0 0 0 0 0 0 0.1425 -3.7958 -6.7132 C 0 0 0 0 0 0 0.6899 -4.1770 -5.4730 C 0 0 0 0 0 0 3.3184 -4.0254 0.9990 C 0 0 0 0 0 0 2.4280 -4.7577 1.9834 C 0 0 0 0 0 0 1.8145 -4.0595 3.0468 C 0 0 0 0 0 0 0.9695 -4.7407 3.9437 C 0 0 0 0 0 0 0.7366 -6.1196 3.7839 C 0 0 0 0 0 0 1.3522 -6.8205 2.7298 C 0 0 0 0 0 0 2.1980 -6.1427 1.8310 C 0 0 0 0 0 0 -1.3140 1.9456 -0.5342 H 0 0 0 0 0 0 -0.8688 1.4944 1.1123 H 0 0 0 0 0 0 -0.4618 3.0921 0.4942 H 0 0 0 0 0 0 1.5706 1.6267 0.4839 H 0 0 0 0 0 0 1.1241 2.0776 -1.1572 H 0 0 0 0 0 0 1.4470 -2.2629 0.7507 H 0 0 0 0 0 0 0.5002 -3.4735 -0.0888 H 0 0 0 0 0 0 4.1255 -2.5093 -1.0137 H 0 0 0 0 0 0 4.0161 -4.0659 -1.8224 H 0 0 0 0 0 0 1.5325 -1.0552 -4.3206 H 0 0 0 0 0 0 0.5803 -0.4193 -6.4876 H 0 0 0 0 0 0 -0.3147 -2.1462 -8.0315 H 0 0 0 0 0 0 -0.2498 -4.5457 -7.3863 H 0 0 0 0 0 0 0.7074 -5.2267 -5.2119 H 0 0 0 0 0 0 4.1965 -4.6421 0.7978 H 0 0 0 0 0 0 3.6832 -3.0925 1.4336 H 0 0 0 0 0 0 1.9866 -3.0023 3.1941 H 0 0 0 0 0 0 0.5022 -4.2101 4.7623 H 0 0 0 0 0 0 0.0917 -6.6430 4.4768 H 0 0 0 0 0 0 1.1775 -7.8822 2.6186 H 0 0 0 0 0 0 2.6674 -6.7042 1.0350 H 0 0 0 0 0 0 2.5881 -3.7635 -0.2629 N 0 3 1 0 0 0 2.2257 -4.6575 -0.5782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02547067 > 6_S_4_8_10_7 > 10_S_12_9_6_11 > 48_R_20_8_9_49 > 13.2848 > 5.93683e-05 > 1 > 6_S_4_8_10_7 > 10_S_12_9_6_11 > 48_R_20_8_9_49 > 6_S_4_8_10_7 > 10_S_12_9_6_11 > 48_R_20_8_9_49 > ZINC02547067-845 $$$$ ZINC02547076 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.0811 3.8918 3.7559 C 0 0 0 0 0 0 1.5732 3.9582 3.4220 C 0 0 0 0 0 0 1.9183 2.8268 2.6389 O 0 0 0 0 0 0 3.1023 2.7803 2.0250 C 0 0 0 0 0 0 3.9769 3.6465 2.0617 O 0 0 0 0 0 0 3.2669 1.5296 1.1476 C 0 0 2 0 0 0 2.7368 0.7078 1.6313 H 0 0 0 0 0 0 4.7581 1.1936 0.9277 C 0 0 0 0 0 0 3.9727 2.4517 -0.9614 C 0 0 0 0 0 0 2.7877 1.7354 -0.2991 C 0 0 2 0 0 0 2.7284 0.7442 -0.7540 H 0 0 0 0 0 0 1.4020 2.3527 -0.4923 C 0 0 0 0 0 0 0.2805 1.4998 -0.5789 C 0 0 0 0 0 0 -1.0150 2.0320 -0.7293 C 0 0 0 0 0 0 -1.2196 3.4288 -0.7926 C 0 0 0 0 0 0 -0.0950 4.2804 -0.7048 C 0 0 0 0 0 0 1.2023 3.7518 -0.5566 C 0 0 0 0 0 0 -2.5798 3.9874 -0.9411 N 0 3 0 0 0 0 -2.7002 5.2075 -0.9725 O 0 0 0 0 0 0 -3.5193 3.2038 -1.0225 O 0 5 0 0 0 0 6.3464 2.7274 -0.2672 C 0 0 0 0 0 0 7.6038 1.9316 0.0224 C 0 0 0 0 0 0 8.1368 1.8923 1.3295 C 0 0 0 0 0 0 9.2926 1.1345 1.5982 C 0 0 0 0 0 0 9.9221 0.4178 0.5632 C 0 0 0 0 0 0 9.4003 0.4629 -0.7433 C 0 0 0 0 0 0 8.2442 1.2194 -1.0157 C 0 0 0 0 0 0 -0.1573 2.9902 4.3208 H 0 0 0 0 0 0 -0.2203 4.7497 4.3575 H 0 0 0 0 0 0 -0.5255 3.8915 2.8498 H 0 0 0 0 0 0 2.1698 3.9715 4.3351 H 0 0 0 0 0 0 1.7875 4.8779 2.8750 H 0 0 0 0 0 0 5.3802 1.4976 1.7720 H 0 0 0 0 0 0 4.8825 0.1136 0.8377 H 0 0 0 0 0 0 3.9623 2.3574 -2.0484 H 0 0 0 0 0 0 3.9723 3.5164 -0.7245 H 0 0 0 0 0 0 0.3951 0.4261 -0.5232 H 0 0 0 0 0 0 -1.8618 1.3621 -0.7911 H 0 0 0 0 0 0 -0.2316 5.3524 -0.7452 H 0 0 0 0 0 0 2.0212 4.4500 -0.4719 H 0 0 0 0 0 0 6.4856 3.2549 -1.2129 H 0 0 0 0 0 0 6.1913 3.4931 0.4959 H 0 0 0 0 0 0 7.6757 2.4451 2.1369 H 0 0 0 0 0 0 9.7057 1.1071 2.5975 H 0 0 0 0 0 0 10.8141 -0.1581 0.7698 H 0 0 0 0 0 0 9.8976 -0.0787 -1.5366 H 0 0 0 0 0 0 7.8713 1.2505 -2.0299 H 0 0 0 0 0 0 5.1733 1.8242 -0.3591 N 0 3 1 0 0 0 5.4593 1.0680 -0.9661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 3 18 1 20 -1 48 1 M END > ZINC02547076 > 6_S_4_8_10_7 > 10_S_9_12_6_11 > 48_R_21_8_9_49 > 41.0478 > 6.83409e-05 > 1 > 6_S_4_8_10_7 > 10_S_9_12_6_11 > 48_R_21_8_9_49 > 6_S_4_8_10_7 > 10_S_9_12_6_11 > 48_R_21_8_9_49 > ZINC02547076-846 $$$$ ZINC02548626 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 7.7214 -2.2944 -2.7294 C 0 0 0 0 0 0 6.5828 -2.4943 -3.7519 C 0 0 0 0 0 0 6.1087 -3.9561 -3.6840 C 0 0 0 0 0 0 7.0480 -2.1912 -5.1921 C 0 0 0 0 0 0 5.4159 -1.7371 -3.4005 O 0 0 0 0 0 0 5.3628 -0.3827 -3.3469 C 0 0 0 0 0 0 6.3162 0.3631 -3.5508 O 0 0 0 0 0 0 4.0737 0.0510 -3.0033 N 0 0 0 0 0 0 3.7824 1.4798 -2.8552 C 0 0 0 0 0 0 3.3241 1.7854 -1.4197 C 0 0 0 0 0 0 2.4843 -0.5433 -1.2135 C 0 0 0 0 0 0 2.9516 -0.8323 -2.6514 C 0 0 0 0 0 0 1.6532 1.2253 0.3337 C 0 0 0 0 0 0 0.1443 0.9257 0.3539 C 0 0 1 0 0 0 -0.0290 -0.1514 0.3974 H 0 0 0 0 0 0 -0.5949 1.6023 1.5164 C 0 0 0 0 0 0 -1.9055 1.0614 1.5205 O 0 0 0 0 0 0 -2.7906 1.4993 2.4814 C 0 0 0 0 0 0 -2.4843 2.4708 3.4682 C 0 0 0 0 0 0 -3.4562 2.8577 4.4120 C 0 0 0 0 0 0 -4.7400 2.2823 4.3827 C 0 0 0 0 0 0 -5.0518 1.3178 3.4072 C 0 0 0 0 0 0 -4.0806 0.9312 2.4639 C 0 0 0 0 0 0 -0.3719 1.4341 -0.8634 O 0 0 0 0 0 0 7.3849 -2.4925 -1.7116 H 0 0 0 0 0 0 8.5539 -2.9686 -2.9350 H 0 0 0 0 0 0 8.1258 -1.2823 -2.7540 H 0 0 0 0 0 0 5.2907 -4.1430 -4.3810 H 0 0 0 0 0 0 6.9142 -4.6475 -3.9355 H 0 0 0 0 0 0 5.7554 -4.2168 -2.6858 H 0 0 0 0 0 0 7.4298 -1.1756 -5.2983 H 0 0 0 0 0 0 7.8535 -2.8619 -5.4933 H 0 0 0 0 0 0 6.2355 -2.3148 -5.9087 H 0 0 0 0 0 0 3.0039 1.7502 -3.5705 H 0 0 0 0 0 0 4.6391 2.1097 -3.1058 H 0 0 0 0 0 0 3.0206 2.8320 -1.3561 H 0 0 0 0 0 0 4.1621 1.6570 -0.7316 H 0 0 0 0 0 0 3.2532 -0.8681 -0.5097 H 0 0 0 0 0 0 1.5939 -1.1367 -1.0012 H 0 0 0 0 0 0 2.1393 -0.6445 -3.3555 H 0 0 0 0 0 0 3.1703 -1.8965 -2.7484 H 0 0 0 0 0 0 1.7917 2.2898 0.5333 H 0 0 0 0 0 0 2.1817 0.6913 1.1255 H 0 0 0 0 0 0 -0.0997 1.3661 2.4601 H 0 0 0 0 0 0 -0.6084 2.6876 1.3969 H 0 0 0 0 0 0 -1.5146 2.9391 3.5289 H 0 0 0 0 0 0 -3.2186 3.5988 5.1619 H 0 0 0 0 0 0 -5.4851 2.5801 5.1073 H 0 0 0 0 0 0 -6.0371 0.8743 3.3826 H 0 0 0 0 0 0 -4.3317 0.1893 1.7199 H 0 0 0 0 0 0 -1.3238 1.4483 -0.7802 H 0 0 0 0 0 0 2.2029 0.9026 -1.0062 N 0 3 0 0 0 0 1.4072 1.1357 -1.5983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 52 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02548626 > 14_S_24_16_13_15 > 38.7111 > 6.2515e-05 > 1 > 14_S_24_16_13_15 > 14_S_24_16_13_15 > ZINC02548626-847 $$$$ ZINC02549719 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.2296 6.6969 -1.2573 C 0 0 0 0 0 0 -1.3680 6.0851 0.0658 N 0 0 1 0 0 0 -2.5855 5.3728 0.0326 N 0 0 0 0 0 0 -2.6360 3.9752 0.0382 C 0 0 0 0 0 0 -3.8094 3.2863 0.0472 C 0 0 0 0 0 0 -3.9956 1.8118 0.0456 C 0 0 0 0 0 0 -3.1278 0.9386 0.0304 O 0 0 0 0 0 0 -5.4442 1.5640 0.0647 C 0 0 0 0 0 0 -6.1310 0.3363 0.0700 C 0 0 0 0 0 0 -7.5441 0.3653 0.0896 C 0 0 0 0 0 0 -8.2402 1.5989 0.1036 C 0 0 0 0 0 0 -7.5346 2.8236 0.0982 C 0 0 0 0 0 0 -6.1288 2.7758 0.0785 C 0 0 0 0 0 0 -5.1652 3.8825 0.0695 C 0 0 0 0 0 0 -5.4434 5.0847 0.0796 O 0 0 0 0 0 0 -1.3258 3.2957 0.0020 C 0 0 0 0 0 0 -0.7780 2.8732 -1.2234 C 0 0 0 0 0 0 0.4828 2.2514 -1.2585 C 0 0 0 0 0 0 1.2217 2.0523 -0.0656 C 0 0 0 0 0 0 0.6825 2.4885 1.1670 C 0 0 0 0 0 0 -0.5904 3.1114 1.1894 C 0 0 0 0 0 0 1.4491 2.2799 2.2954 O 0 0 0 0 0 0 0.9234 2.6742 3.5533 C 0 0 0 0 0 0 2.4640 1.4533 -0.0292 O 0 0 0 0 0 0 3.0073 0.9473 -1.2386 C 0 0 0 0 0 0 -1.2108 5.9322 -2.0354 H 0 0 0 0 0 0 -2.0505 7.3888 -1.4510 H 0 0 0 0 0 0 -0.2940 7.2551 -1.3053 H 0 0 0 0 0 0 -0.6002 5.4352 0.2400 H 0 0 0 0 0 0 -3.4533 5.9017 0.1059 H 0 0 0 0 0 0 -5.5889 -0.5993 0.0596 H 0 0 0 0 0 0 -8.0981 -0.5627 0.0943 H 0 0 0 0 0 0 -9.3209 1.6037 0.1189 H 0 0 0 0 0 0 -8.0558 3.7710 0.1091 H 0 0 0 0 0 0 -1.3272 3.0240 -2.1410 H 0 0 0 0 0 0 0.8633 1.9371 -2.2173 H 0 0 0 0 0 0 -1.0273 3.4631 2.1106 H 0 0 0 0 0 0 1.6399 2.4240 4.3354 H 0 0 0 0 0 0 0.7537 3.7509 3.5945 H 0 0 0 0 0 0 -0.0065 2.1505 3.7788 H 0 0 0 0 0 0 2.3610 0.1870 -1.6791 H 0 0 0 0 0 0 3.1772 1.7446 -1.9633 H 0 0 0 0 0 0 3.9701 0.4807 -1.0312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02549719 > 64.3222 > 0.000108182 > 1 > 2_S_3_1_29 > 2_S_3_1_29 > ZINC02549719-848 $$$$ ZINC02556388 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.0030 5.9473 -3.7195 C 0 0 0 0 0 0 -2.0638 5.1247 -5.7751 C 0 0 0 0 0 0 -0.3953 3.7165 -4.6317 C 0 0 0 0 0 0 -0.0729 2.9917 -3.3140 C 0 0 0 0 0 0 0.9546 1.8605 -3.4998 C 0 0 0 0 0 0 1.2421 1.1615 -2.2446 N 0 0 0 0 0 0 1.7618 1.8845 -1.2320 C 0 0 0 0 0 0 2.9836 2.5773 -1.3711 C 0 0 0 0 0 0 3.4910 3.3350 -0.2979 C 0 0 0 0 0 0 2.7785 3.4039 0.9148 C 0 0 0 0 0 0 1.5588 2.7138 1.0550 C 0 0 0 0 0 0 1.0499 1.9546 -0.0195 C 0 0 0 0 0 0 -0.2633 1.2092 0.1117 C 0 0 0 0 0 0 -0.1116 -0.3193 0.0167 C 0 0 0 0 0 0 0.6175 -0.9506 -1.1921 C 0 0 0 0 0 0 1.2419 -0.1934 -2.2320 C 0 0 0 0 0 0 1.9152 -0.8674 -3.2784 C 0 0 0 0 0 0 1.9642 -2.2684 -3.3295 C 0 0 0 0 0 0 1.3421 -3.0195 -2.3227 C 0 0 0 0 0 0 0.6787 -2.3743 -1.2607 C 0 0 0 0 0 0 0.0663 -3.2235 -0.2454 C 0 0 0 0 0 0 -0.4225 -3.8934 0.5601 N 0 0 0 0 0 0 -0.1658 6.4398 -4.2175 H 0 0 0 0 0 0 -1.8104 6.6756 -3.6256 H 0 0 0 0 0 0 -0.6903 5.6934 -2.7063 H 0 0 0 0 0 0 -2.4788 4.2513 -6.2813 H 0 0 0 0 0 0 -2.8809 5.8346 -5.6351 H 0 0 0 0 0 0 -1.3297 5.5832 -6.4403 H 0 0 0 0 0 0 0.5081 4.1634 -5.0516 H 0 0 0 0 0 0 -0.7297 2.9679 -5.3530 H 0 0 0 0 0 0 -0.9848 2.5684 -2.8907 H 0 0 0 0 0 0 0.3128 3.6998 -2.5807 H 0 0 0 0 0 0 1.8836 2.2518 -3.9174 H 0 0 0 0 0 0 0.5622 1.1555 -4.2351 H 0 0 0 0 0 0 3.5482 2.5140 -2.2891 H 0 0 0 0 0 0 4.4341 3.8524 -0.3994 H 0 0 0 0 0 0 3.1735 3.9767 1.7424 H 0 0 0 0 0 0 1.0239 2.7644 1.9925 H 0 0 0 0 0 0 -0.9385 1.5576 -0.6689 H 0 0 0 0 0 0 -0.7408 1.4672 1.0573 H 0 0 0 0 0 0 0.4207 -0.6464 0.9113 H 0 0 0 0 0 0 -1.1113 -0.7504 0.0821 H 0 0 0 0 0 0 2.4241 -0.3117 -4.0517 H 0 0 0 0 0 0 2.4869 -2.7662 -4.1337 H 0 0 0 0 0 0 1.3853 -4.1000 -2.3613 H 0 0 0 0 0 0 -1.4536 4.7510 -4.4756 N 0 3 0 0 0 0 -2.1939 4.3246 -3.9328 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 46 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 3 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02556388 > 39.7877 > 6.5806e-05 > 1 > ZINC02556388-849 $$$$ ZINC02567721 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.0633 1.3608 -0.1347 C 0 0 0 0 0 0 -0.7252 1.7057 1.1419 C 0 0 2 0 0 0 -0.3032 1.1921 2.0051 H 0 0 0 0 0 0 -2.1804 1.2315 1.0271 C 0 0 0 0 0 0 -3.1320 2.0079 0.9504 O 0 0 0 0 0 0 -2.2961 -0.1155 1.0371 O 0 0 0 0 0 0 -3.5746 -0.7204 0.8786 C 0 0 0 0 0 0 -3.3794 -2.1380 0.2779 C 0 0 0 0 0 0 -3.1390 -3.2305 1.3513 C 0 0 1 0 0 0 -3.0369 -4.2016 0.8626 H 0 0 0 0 0 0 -1.9200 -2.9172 2.2416 C 0 0 0 0 0 0 -2.4998 -2.0897 3.4050 C 0 0 0 0 0 0 -4.0070 -1.9980 3.0946 C 0 0 1 0 0 0 -4.6030 -1.9755 4.0092 H 0 0 0 0 0 0 -4.3517 -0.7626 2.2268 C 0 0 0 0 0 0 -4.4838 -4.4465 3.0667 C 0 0 0 0 0 0 -0.7161 3.1140 1.3514 O 0 0 0 0 0 0 0.3581 3.7020 1.9849 C 0 0 0 0 0 0 1.5208 3.0119 2.4117 C 0 0 0 0 0 0 2.5661 3.7032 3.0549 C 0 0 0 0 0 0 2.4665 5.0897 3.2818 C 0 0 0 0 0 0 3.5108 5.7855 3.9254 C 0 0 0 0 0 0 3.4029 7.1725 4.1467 C 0 0 0 0 0 0 2.2523 7.8670 3.7255 C 0 0 0 0 0 0 1.2069 7.1762 3.0820 C 0 0 0 0 0 0 1.3100 5.7875 2.8582 C 0 0 0 0 0 0 0.2685 5.0896 2.2142 C 0 0 0 0 0 0 0.0839 0.2860 -0.3145 H 0 0 0 0 0 0 1.0958 1.7026 -0.0730 H 0 0 0 0 0 0 -0.3828 1.8389 -1.0077 H 0 0 0 0 0 0 -4.1391 -0.1253 0.1575 H 0 0 0 0 0 0 -4.2692 -2.3985 -0.2975 H 0 0 0 0 0 0 -2.5636 -2.1268 -0.4477 H 0 0 0 0 0 0 -1.4767 -3.8378 2.6252 H 0 0 0 0 0 0 -1.1305 -2.3911 1.7020 H 0 0 0 0 0 0 -2.0317 -1.1081 3.4990 H 0 0 0 0 0 0 -2.3320 -2.6082 4.3506 H 0 0 0 0 0 0 -4.1892 0.1569 2.7922 H 0 0 0 0 0 0 -5.4210 -0.7711 2.0096 H 0 0 0 0 0 0 -3.6135 -4.6940 3.6764 H 0 0 0 0 0 0 -5.3418 -4.3482 3.7336 H 0 0 0 0 0 0 -4.6787 -5.2907 2.4036 H 0 0 0 0 0 0 1.6462 1.9531 2.2530 H 0 0 0 0 0 0 3.4476 3.1651 3.3713 H 0 0 0 0 0 0 4.3981 5.2625 4.2510 H 0 0 0 0 0 0 4.2042 7.7048 4.6390 H 0 0 0 0 0 0 2.1718 8.9312 3.8950 H 0 0 0 0 0 0 0.3288 7.7178 2.7611 H 0 0 0 0 0 0 -0.6146 5.6199 1.8890 H 0 0 0 0 0 0 -4.2861 -3.2009 2.2831 N 0 3 0 0 0 0 -5.1383 -3.0558 1.7584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 50 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 50 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02567721 > 2_R_17_4_1_3 > 9_R_50_8_11_10 > 13_S_50_15_12_14 > 78.6885 > 0.000103154 > 1 > 2_R_17_4_1_3 > 9_R_50_8_11_10 > 13_S_50_15_12_14 > 2_R_17_4_1_3 > 9_R_50_8_11_10 > 13_S_50_15_12_14 > ZINC02567721-850 $$$$ ZINC02567725 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -9.3605 6.9129 -5.1387 C 0 0 0 0 0 0 -8.7210 5.6590 -5.3393 O 0 0 0 0 0 0 -9.1487 4.8637 -6.3871 C 0 0 0 0 0 0 -10.2548 5.2009 -7.2094 C 0 0 0 0 0 0 -10.6787 4.3388 -8.2375 C 0 0 0 0 0 0 -10.0080 3.1245 -8.4583 C 0 0 0 0 0 0 -8.9091 2.7770 -7.6533 C 0 0 0 0 0 0 -8.4665 3.6386 -6.6259 C 0 0 0 0 0 0 -7.3985 3.2642 -5.8798 N 0 0 0 0 0 0 -7.3570 1.9777 -5.1951 C 0 0 0 0 0 0 -7.1553 2.1765 -3.6829 C 0 0 0 0 0 0 -6.0636 4.3466 -4.1012 C 0 0 0 0 0 0 -6.2715 4.1536 -5.6129 C 0 0 0 0 0 0 -5.6959 3.1548 -1.9453 C 0 0 0 0 0 0 -4.2471 3.5798 -1.6412 C 0 0 0 0 0 0 -3.9436 3.6375 -0.1330 C 0 0 0 0 0 0 -2.5803 4.0659 0.1073 N 0 0 0 0 0 0 -1.4667 3.3032 0.4014 C 0 0 0 0 0 0 -1.1934 1.9374 0.6000 C 0 0 0 0 0 0 0.1292 1.5486 0.8921 C 0 0 0 0 0 0 1.1493 2.5207 0.9792 C 0 0 0 0 0 0 0.8571 3.8869 0.7758 C 0 0 0 0 0 0 -0.4625 4.2947 0.4832 C 0 0 0 0 0 0 -1.0096 5.5427 0.2388 N 0 0 0 0 0 0 -2.2795 5.3923 0.0250 N 0 0 0 0 0 0 -9.2725 7.5528 -6.0180 H 0 0 0 0 0 0 -10.4143 6.7882 -4.8855 H 0 0 0 0 0 0 -8.8838 7.4322 -4.3074 H 0 0 0 0 0 0 -10.8082 6.1169 -7.0715 H 0 0 0 0 0 0 -11.5232 4.6093 -8.8562 H 0 0 0 0 0 0 -10.3331 2.4627 -9.2487 H 0 0 0 0 0 0 -8.3961 1.8467 -7.8473 H 0 0 0 0 0 0 -6.5519 1.3750 -5.6191 H 0 0 0 0 0 0 -8.2812 1.4217 -5.3677 H 0 0 0 0 0 0 -7.0424 1.2011 -3.2069 H 0 0 0 0 0 0 -8.0483 2.6360 -3.2537 H 0 0 0 0 0 0 -6.8901 4.9246 -3.6843 H 0 0 0 0 0 0 -5.1619 4.9393 -3.9484 H 0 0 0 0 0 0 -5.3771 3.7235 -6.0668 H 0 0 0 0 0 0 -6.4124 5.1194 -6.1026 H 0 0 0 0 0 0 -5.8687 2.1892 -1.4660 H 0 0 0 0 0 0 -6.4041 3.8507 -1.4904 H 0 0 0 0 0 0 -4.0395 4.5622 -2.0665 H 0 0 0 0 0 0 -3.5472 2.8872 -2.1124 H 0 0 0 0 0 0 -4.0853 2.6617 0.3333 H 0 0 0 0 0 0 -4.6159 4.3308 0.3758 H 0 0 0 0 0 0 -1.9770 1.1975 0.5385 H 0 0 0 0 0 0 0.3657 0.5061 1.0545 H 0 0 0 0 0 0 2.1621 2.2194 1.2061 H 0 0 0 0 0 0 1.6415 4.6264 0.8448 H 0 0 0 0 0 0 -5.9718 3.0345 -3.4024 N 0 3 0 0 0 0 -5.1933 2.5514 -3.8266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 51 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02567725 > 60.6001 > 7.99794e-05 > 1 > ZINC02567725-851 $$$$ ZINC02570744 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.2829 -0.0290 -1.7096 C 0 0 0 0 0 0 7.2618 -0.2793 -2.6644 O 0 0 0 0 0 0 5.9719 -0.4470 -2.2131 C 0 0 0 0 0 0 4.9963 -0.7617 -3.1773 C 0 0 0 0 0 0 3.6509 -0.9520 -2.8088 C 0 0 0 0 0 0 3.2484 -0.8250 -1.4605 C 0 0 0 0 0 0 4.2287 -0.5108 -0.4879 C 0 0 0 0 0 0 5.5757 -0.3247 -0.8593 C 0 0 0 0 0 0 1.8103 -1.0149 -1.1136 C 0 0 0 0 0 0 1.0082 -1.5200 -1.8981 O 0 0 0 0 0 0 1.3341 -0.4929 0.1814 C 0 0 0 0 0 0 0.2616 -1.0354 0.7895 C 0 0 0 0 0 0 -0.2953 -0.5234 2.0232 C 0 0 0 0 0 0 -0.9804 0.6193 2.1772 C 0 0 0 0 0 0 -1.4372 0.9256 3.5929 C 0 0 0 0 0 0 -0.8563 -0.2949 4.2685 C 0 0 0 0 0 0 -0.2000 -1.1215 3.3478 C 0 0 0 0 0 0 0.4204 -2.3155 3.7546 C 0 0 0 0 0 0 0.3630 -2.6623 5.1227 C 0 0 0 0 0 0 -0.3012 -1.8266 6.0527 C 0 0 0 0 0 0 -0.9202 -0.6287 5.6324 C 0 0 0 0 0 0 -2.8091 1.4648 0.7226 C 0 0 0 0 0 0 -3.2617 2.4602 -0.3632 C 0 0 0 0 0 0 -3.7560 3.7946 0.2195 C 0 0 0 0 0 0 -2.6490 4.6798 0.8073 C 0 0 0 0 0 0 -1.7756 3.9853 1.8658 C 0 0 0 0 0 0 -0.8129 2.9425 1.2612 C 0 0 0 0 0 0 8.3613 -0.8420 -0.9866 H 0 0 0 0 0 0 9.2420 0.0494 -2.2215 H 0 0 0 0 0 0 8.1137 0.9105 -1.1820 H 0 0 0 0 0 0 5.2883 -0.8628 -4.2131 H 0 0 0 0 0 0 2.9287 -1.1979 -3.5755 H 0 0 0 0 0 0 3.9780 -0.4287 0.5587 H 0 0 0 0 0 0 6.2920 -0.0935 -0.0855 H 0 0 0 0 0 0 1.8683 0.3346 0.6233 H 0 0 0 0 0 0 -0.2237 -1.8906 0.3333 H 0 0 0 0 0 0 -0.9946 1.8385 3.9930 H 0 0 0 0 0 0 -2.5224 0.9479 3.6972 H 0 0 0 0 0 0 0.9272 -2.9560 3.0467 H 0 0 0 0 0 0 0.8298 -3.5757 5.4646 H 0 0 0 0 0 0 -0.3346 -2.1101 7.0957 H 0 0 0 0 0 0 -1.4263 0.0066 6.3458 H 0 0 0 0 0 0 -3.4491 1.5591 1.6012 H 0 0 0 0 0 0 -2.9678 0.4498 0.3530 H 0 0 0 0 0 0 -2.4952 2.6158 -1.1239 H 0 0 0 0 0 0 -4.1053 2.0132 -0.8932 H 0 0 0 0 0 0 -4.2631 4.3574 -0.5671 H 0 0 0 0 0 0 -4.5208 3.6098 0.9763 H 0 0 0 0 0 0 -2.0232 5.0727 0.0037 H 0 0 0 0 0 0 -3.1180 5.5570 1.2579 H 0 0 0 0 0 0 -1.1694 4.7616 2.3370 H 0 0 0 0 0 0 -2.3827 3.5690 2.6707 H 0 0 0 0 0 0 -0.4668 3.2900 0.2865 H 0 0 0 0 0 0 0.0903 2.8862 1.8724 H 0 0 0 0 0 0 -1.3740 1.5708 1.1032 N 0 3 0 0 0 0 -0.8994 1.2319 0.2772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02570744 > 85.9363 > 6.3021e-05 > 1 > ZINC02570744-852 $$$$ ZINC02580936 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.3882 0.2650 6.8026 C 0 0 0 0 0 0 5.8647 0.2335 5.3806 C 0 0 0 0 0 0 5.0871 -0.8549 4.9374 C 0 0 0 0 0 0 4.6072 -0.8894 3.6144 C 0 0 0 0 0 0 4.9058 0.1666 2.7268 C 0 0 0 0 0 0 5.6889 1.2542 3.1698 C 0 0 0 0 0 0 6.1667 1.2858 4.4934 C 0 0 0 0 0 0 4.3668 0.1502 1.3156 C 0 0 0 0 0 0 2.4750 1.0157 -0.0432 C 0 0 0 0 0 0 1.1898 1.8337 0.0221 C 0 0 0 0 0 0 -0.0419 1.1421 0.0437 C 0 0 0 0 0 0 -1.2607 1.8453 0.0586 C 0 0 0 0 0 0 -1.2734 3.2581 0.0481 C 0 0 0 0 0 0 -0.0419 3.9488 0.0308 C 0 0 0 0 0 0 1.1908 3.2600 0.0269 C 0 0 0 0 0 0 2.4410 4.0457 0.0501 N 0 3 0 0 0 0 2.4855 5.0827 -0.5940 O 0 0 0 0 0 0 3.3725 3.6049 0.7217 O 0 5 0 0 0 0 -2.5448 4.0413 0.0559 C 0 0 0 0 0 0 -2.5757 5.2710 0.0769 O 0 0 0 0 0 0 -3.6413 3.2659 0.0418 O 0 0 0 0 0 0 -4.9212 3.8771 0.0407 C 0 0 0 0 0 0 7.3675 -0.2118 6.8548 H 0 0 0 0 0 0 6.4882 1.2901 7.1611 H 0 0 0 0 0 0 5.7155 -0.2616 7.4805 H 0 0 0 0 0 0 4.8634 -1.6697 5.6129 H 0 0 0 0 0 0 4.0190 -1.7394 3.2973 H 0 0 0 0 0 0 5.9392 2.0716 2.5070 H 0 0 0 0 0 0 6.7723 2.1179 4.8271 H 0 0 0 0 0 0 4.2070 -0.8784 0.9869 H 0 0 0 0 0 0 5.0967 0.5988 0.6386 H 0 0 0 0 0 0 2.2543 0.0161 -0.4229 H 0 0 0 0 0 0 3.1659 1.4646 -0.7597 H 0 0 0 0 0 0 -0.0751 0.0610 0.0304 H 0 0 0 0 0 0 -2.1885 1.2878 0.0674 H 0 0 0 0 0 0 -0.0386 5.0319 0.0278 H 0 0 0 0 0 0 -5.0609 4.4898 0.9324 H 0 0 0 0 0 0 -5.0495 4.5098 -0.8387 H 0 0 0 0 0 0 -5.6990 3.1137 0.0270 H 0 0 0 0 0 0 3.1042 0.9074 1.2889 N 0 3 0 0 0 0 3.3219 1.8480 1.6016 H 0 0 0 0 0 0 2.4618 0.4963 1.9505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 3 16 1 18 -1 40 1 M END > ZINC02580936 > 6.38764 > 8.30942e-05 > 1 > ZINC02580936-853 $$$$ ZINC02580973 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.0081 2.8497 2.3476 C 0 0 0 0 0 0 -0.7722 2.2679 1.2299 N 0 0 0 0 0 0 -0.0261 1.6287 0.1174 C 0 0 2 0 0 0 -0.5779 1.8357 -0.8024 H 0 0 0 0 0 0 0.0380 0.0885 0.2693 C 0 0 0 0 0 0 -1.6944 -0.8247 -1.2928 C 0 0 0 0 0 0 -2.8028 -1.8666 -1.1770 C 0 0 0 0 0 0 -2.3520 -2.7331 -0.0012 C 0 0 0 0 0 0 -1.4960 -1.8065 0.8766 C 0 0 0 0 0 0 1.3323 2.2536 -0.0944 C 0 0 0 0 0 0 2.5691 1.7410 0.2251 C 0 0 0 0 0 0 3.5439 2.6540 -0.1395 N 0 0 0 0 0 0 4.5358 2.5134 -0.0013 H 0 0 0 0 0 0 2.9789 3.7819 -0.6942 C 0 0 0 0 0 0 1.5727 3.5518 -0.6733 C 0 0 0 0 0 0 0.7427 4.5757 -1.1886 C 0 0 0 0 0 0 1.2905 5.7690 -1.7028 C 0 0 0 0 0 0 2.6847 5.9656 -1.7125 C 0 0 0 0 0 0 3.5349 4.9663 -1.2047 C 0 0 0 0 0 0 -2.1688 2.3541 1.1798 C 0 0 0 0 0 0 -2.8688 1.7199 0.3874 O 0 0 0 0 0 0 -2.6438 3.1698 2.1241 O 0 0 0 0 0 0 -4.0370 3.4261 2.2041 C 0 0 0 0 0 0 -4.3881 4.2830 3.4050 C 0 0 0 0 0 0 -5.5557 4.0094 4.1481 C 0 0 0 0 0 0 -5.8945 4.8118 5.2554 C 0 0 0 0 0 0 -5.0705 5.8939 5.6203 C 0 0 0 0 0 0 -3.9090 6.1761 4.8760 C 0 0 0 0 0 0 -3.5697 5.3744 3.7686 C 0 0 0 0 0 0 0.1781 3.9092 2.1642 H 0 0 0 0 0 0 -0.5295 2.7616 3.3025 H 0 0 0 0 0 0 0.9544 2.3596 2.4912 H 0 0 0 0 0 0 0.7328 -0.3409 -0.4550 H 0 0 0 0 0 0 0.4470 -0.1425 1.2547 H 0 0 0 0 0 0 -2.0284 0.0804 -1.8034 H 0 0 0 0 0 0 -0.8597 -1.2420 -1.8597 H 0 0 0 0 0 0 -2.9467 -2.4380 -2.0957 H 0 0 0 0 0 0 -3.7504 -1.3783 -0.9404 H 0 0 0 0 0 0 -1.7439 -3.5633 -0.3658 H 0 0 0 0 0 0 -3.1952 -3.1648 0.5412 H 0 0 0 0 0 0 -0.5493 -2.2945 1.1169 H 0 0 0 0 0 0 -1.9952 -1.5746 1.8190 H 0 0 0 0 0 0 2.8525 0.8068 0.6907 H 0 0 0 0 0 0 -0.3282 4.4480 -1.1871 H 0 0 0 0 0 0 0.6404 6.5414 -2.0918 H 0 0 0 0 0 0 3.1000 6.8833 -2.1074 H 0 0 0 0 0 0 4.6043 5.1167 -1.2089 H 0 0 0 0 0 0 -4.3688 3.9366 1.2989 H 0 0 0 0 0 0 -4.5828 2.4834 2.2651 H 0 0 0 0 0 0 -6.1987 3.1857 3.8739 H 0 0 0 0 0 0 -6.7889 4.6010 5.8247 H 0 0 0 0 0 0 -5.3321 6.5108 6.4687 H 0 0 0 0 0 0 -3.2806 7.0105 5.1539 H 0 0 0 0 0 0 -2.6792 5.6019 3.2004 H 0 0 0 0 0 0 -1.2908 -0.5575 0.1047 N 0 3 0 0 0 0 -1.9843 0.1095 0.4363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 55 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 55 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02580973 > 3_S_2_5_10_4 > 56.2268 > 7.21563e-05 > 1 > 3_S_2_5_10_4 > 3_S_2_5_10_4 > ZINC02580973-854 $$$$ ZINC02580980 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.8467 -0.5449 1.8422 C 0 0 0 0 0 0 -4.5872 -0.2618 3.0819 N 0 0 0 0 0 0 -5.8233 -1.0623 3.2717 C 0 0 2 0 0 0 -6.2559 -1.1713 2.2762 H 0 0 0 0 0 0 -6.9613 -0.4303 4.1246 C 0 0 0 0 0 0 -8.1498 1.6802 4.7679 C 0 0 0 0 0 0 -8.7847 2.8243 3.9580 C 0 0 0 0 0 0 -8.0415 2.8131 2.6185 C 0 0 2 0 0 0 -8.6424 3.1710 1.7796 H 0 0 0 0 0 0 -7.6139 1.3560 2.4727 C 0 0 0 0 0 0 -6.8528 3.5688 2.7448 O 0 0 0 0 0 0 -5.5333 -2.4740 3.7669 C 0 0 0 0 0 0 -4.7788 -2.6923 4.9427 C 0 0 0 0 0 0 -4.5263 -4.0022 5.3927 C 0 0 0 0 0 0 -5.0256 -5.1037 4.6735 C 0 0 0 0 0 0 -5.7785 -4.8948 3.5032 C 0 0 0 0 0 0 -6.0326 -3.5855 3.0517 C 0 0 0 0 0 0 -4.0375 0.5671 4.0727 C 0 0 0 0 0 0 -4.6087 0.8976 5.1123 O 0 0 0 0 0 0 -2.8278 1.0086 3.7132 O 0 0 0 0 0 0 -2.0928 1.8496 4.5880 C 0 0 0 0 0 0 -0.7846 2.3027 3.9697 C 0 0 0 0 0 0 -0.3596 3.6397 4.1185 C 0 0 0 0 0 0 0.8626 4.0604 3.5582 C 0 0 0 0 0 0 1.6666 3.1449 2.8521 C 0 0 0 0 0 0 1.2501 1.8074 2.7085 C 0 0 0 0 0 0 0.0283 1.3861 3.2686 C 0 0 0 0 0 0 -2.8841 -1.0068 2.0702 H 0 0 0 0 0 0 -4.3696 -1.2308 1.1752 H 0 0 0 0 0 0 -3.6553 0.3732 1.2841 H 0 0 0 0 0 0 -7.8823 -0.9980 3.9800 H 0 0 0 0 0 0 -6.7207 -0.5320 5.1847 H 0 0 0 0 0 0 -8.9210 0.9959 5.1264 H 0 0 0 0 0 0 -7.6044 2.0545 5.6362 H 0 0 0 0 0 0 -8.7284 3.7863 4.4709 H 0 0 0 0 0 0 -9.8428 2.6108 3.7947 H 0 0 0 0 0 0 -6.8066 1.2252 1.7496 H 0 0 0 0 0 0 -8.4577 0.7392 2.1568 H 0 0 0 0 0 0 -7.0368 4.4879 2.5798 H 0 0 0 0 0 0 -4.3862 -1.8656 5.5162 H 0 0 0 0 0 0 -3.9467 -4.1656 6.2906 H 0 0 0 0 0 0 -4.8286 -6.1094 5.0181 H 0 0 0 0 0 0 -6.1573 -5.7432 2.9505 H 0 0 0 0 0 0 -6.6082 -3.4518 2.1470 H 0 0 0 0 0 0 -1.8771 1.3170 5.5154 H 0 0 0 0 0 0 -2.6911 2.7247 4.8464 H 0 0 0 0 0 0 -0.9659 4.3491 4.6629 H 0 0 0 0 0 0 1.1872 5.0851 3.6721 H 0 0 0 0 0 0 2.6055 3.4676 2.4244 H 0 0 0 0 0 0 1.8710 1.1047 2.1710 H 0 0 0 0 0 0 -0.2817 0.3569 3.1582 H 0 0 0 0 0 0 -7.2100 1.0041 3.8457 N 0 3 2 0 0 0 -6.3326 1.4944 3.9894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 12 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 52 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 52 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02580980 > 3_S_2_5_12_4 > 8_R_11_10_7_9 > 52_S_10_5_6_53 > 42.4986 > 8.49119e-05 > 1 > 3_S_2_5_12_4 > 8_R_11_10_7_9 > 52_S_10_5_6_53 > 3_S_2_5_12_4 > 8_R_11_10_7_9 > 52_S_10_5_6_53 > ZINC02580980-855 $$$$ ZINC02580996 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.9137 3.3177 0.7167 C 0 0 0 0 0 0 0.9692 1.8543 0.5789 N 0 0 0 0 0 0 2.2551 1.2471 0.1683 C 0 0 1 0 0 0 2.1159 0.1716 0.0426 H 0 0 0 0 0 0 2.7109 1.7350 -1.2279 C 0 0 0 0 0 0 1.6449 1.5504 -2.2948 C 0 0 0 0 0 0 1.3556 0.2605 -2.7895 C 0 0 0 0 0 0 0.3594 0.0823 -3.7690 C 0 0 0 0 0 0 -0.3525 1.1945 -4.2585 C 0 0 0 0 0 0 -0.0669 2.4819 -3.7682 C 0 0 0 0 0 0 0.9307 2.6616 -2.7914 C 0 0 0 0 0 0 -1.3234 1.0367 -5.2012 O 0 0 0 0 0 0 3.3433 1.4053 1.2520 C 0 0 0 0 0 0 2.6997 -0.5075 2.7368 C 0 0 0 0 0 0 2.8170 -0.7719 4.2348 C 0 0 0 0 0 0 3.8764 0.2322 4.6805 C 0 0 0 0 0 0 3.7148 1.4229 3.7247 C 0 0 0 0 0 0 -0.1779 1.0594 0.7243 C 0 0 0 0 0 0 -0.1885 -0.1691 0.6911 O 0 0 0 0 0 0 -1.2549 1.8214 0.9605 O 0 0 0 0 0 0 -2.5638 1.2676 0.9188 C 0 0 0 0 0 0 -3.3626 1.8251 -0.2429 C 0 0 0 0 0 0 -4.5603 2.5318 -0.0056 C 0 0 0 0 0 0 -5.3013 3.0508 -1.0857 C 0 0 0 0 0 0 -4.8480 2.8638 -2.4058 C 0 0 0 0 0 0 -3.6554 2.1553 -2.6464 C 0 0 0 0 0 0 -2.9152 1.6341 -1.5675 C 0 0 0 0 0 0 0.5399 3.6057 1.7005 H 0 0 0 0 0 0 1.8801 3.8000 0.5772 H 0 0 0 0 0 0 0.2369 3.7401 -0.0292 H 0 0 0 0 0 0 3.0081 2.7841 -1.1990 H 0 0 0 0 0 0 3.6007 1.1877 -1.5435 H 0 0 0 0 0 0 1.8927 -0.6021 -2.4233 H 0 0 0 0 0 0 0.1482 -0.9112 -4.1369 H 0 0 0 0 0 0 -0.6155 3.3336 -4.1450 H 0 0 0 0 0 0 1.1365 3.6585 -2.4300 H 0 0 0 0 0 0 -1.3884 0.1616 -5.5526 H 0 0 0 0 0 0 4.2469 0.8623 0.9681 H 0 0 0 0 0 0 3.6325 2.4556 1.3150 H 0 0 0 0 0 0 1.7486 -0.8556 2.3322 H 0 0 0 0 0 0 3.4959 -1.0390 2.2116 H 0 0 0 0 0 0 3.0879 -1.8044 4.4634 H 0 0 0 0 0 0 1.8673 -0.5626 4.7309 H 0 0 0 0 0 0 4.8695 -0.2055 4.5613 H 0 0 0 0 0 0 3.7713 0.5146 5.7297 H 0 0 0 0 0 0 4.6939 1.7807 3.3995 H 0 0 0 0 0 0 3.2123 2.2561 4.2194 H 0 0 0 0 0 0 -2.5600 0.1789 0.8483 H 0 0 0 0 0 0 -3.0681 1.5134 1.8535 H 0 0 0 0 0 0 -4.9168 2.6817 1.0032 H 0 0 0 0 0 0 -6.2185 3.5927 -0.9033 H 0 0 0 0 0 0 -5.4157 3.2619 -3.2351 H 0 0 0 0 0 0 -3.3080 2.0116 -3.6602 H 0 0 0 0 0 0 -2.0022 1.0909 -1.7644 H 0 0 0 0 0 0 2.8784 0.9564 2.5898 N 0 3 0 0 0 0 1.9654 1.3696 2.7276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 13 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02580996 > 3_S_2_13_5_4 > 51.349 > 0.000123333 > 1 > 3_S_2_13_5_4 > 3_S_2_13_5_4 > ZINC02580996-856 $$$$ ZINC02583978 3D Structure written by MMmdl. 48 48 0 0 1 0 999 V2000 -4.4826 -2.5303 4.3653 C 0 0 0 0 0 0 -4.1579 -1.0310 4.5319 C 0 0 0 0 0 0 -3.7513 -0.7702 5.9919 C 0 0 0 0 0 0 -5.3713 -0.1428 4.1859 C 0 0 0 0 0 0 -2.9982 -0.6560 3.7751 O 0 0 0 0 0 0 -2.9102 -0.7335 2.4301 C 0 0 0 0 0 0 -3.7846 -1.1034 1.6501 O 0 0 0 0 0 0 -1.5452 -0.2664 1.9240 C 0 0 0 0 0 0 -1.3482 -0.5191 0.4134 C 0 0 0 0 0 0 0.0069 -0.0168 -0.1197 C 0 0 1 0 0 0 0.8147 -0.4323 0.4851 H 0 0 0 0 0 0 0.2064 -0.4175 -1.5880 C 0 0 0 0 0 0 0.2128 0.4047 -2.5046 O 0 0 0 0 0 0 0.3713 -1.7341 -1.7130 O 0 0 0 0 0 0 0.5470 -2.2952 -3.0056 C 0 0 0 0 0 0 1.3699 2.0381 0.2310 C 0 0 0 0 0 0 1.2749 3.5429 0.1323 C 0 0 0 0 0 0 1.4789 4.1823 -1.1099 C 0 0 0 0 0 0 1.3643 5.5822 -1.2087 C 0 0 0 0 0 0 1.0463 6.3459 -0.0699 C 0 0 0 0 0 0 0.8450 5.7114 1.1705 C 0 0 0 0 0 0 0.9582 4.3116 1.2736 C 0 0 0 0 0 0 -3.6165 -3.1533 4.5899 H 0 0 0 0 0 0 -5.2864 -2.8339 5.0371 H 0 0 0 0 0 0 -4.8102 -2.7718 3.3541 H 0 0 0 0 0 0 -3.4963 0.2776 6.1547 H 0 0 0 0 0 0 -4.5594 -1.0200 6.6808 H 0 0 0 0 0 0 -2.8840 -1.3667 6.2771 H 0 0 0 0 0 0 -5.7273 -0.3084 3.1690 H 0 0 0 0 0 0 -6.2107 -0.3514 4.8503 H 0 0 0 0 0 0 -5.1320 0.9162 4.2850 H 0 0 0 0 0 0 -0.7791 -0.7894 2.4979 H 0 0 0 0 0 0 -1.4566 0.7928 2.1625 H 0 0 0 0 0 0 -2.1662 -0.0704 -0.1554 H 0 0 0 0 0 0 -1.4308 -1.5948 0.2397 H 0 0 0 0 0 0 0.6639 -3.3765 -2.9299 H 0 0 0 0 0 0 -0.3166 -2.0916 -3.6405 H 0 0 0 0 0 0 1.4367 -1.8910 -3.4904 H 0 0 0 0 0 0 1.6583 1.7481 1.2432 H 0 0 0 0 0 0 2.1465 1.6741 -0.4449 H 0 0 0 0 0 0 1.7300 3.6159 -1.9967 H 0 0 0 0 0 0 1.5250 6.0763 -2.1575 H 0 0 0 0 0 0 0.9635 7.4217 -0.1467 H 0 0 0 0 0 0 0.6090 6.3054 2.0432 H 0 0 0 0 0 0 0.8073 3.8472 2.2384 H 0 0 0 0 0 0 0.0609 1.4599 -0.1186 N 0 3 0 0 0 0 -0.6468 1.8454 0.4863 H 0 0 0 0 0 0 -0.1439 1.7308 -1.0766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC02583978 > 10_S_46_12_9_11 > -18.7675 > 5.1503e-05 > 1 > 10_S_46_12_9_11 > 10_S_46_12_9_11 > ZINC02583978-857 $$$$ ZINC02584188 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.8399 1.7178 7.8667 C 0 0 0 0 0 0 2.8445 1.9999 6.7594 C 0 0 0 0 0 0 3.2224 2.7799 5.6498 C 0 0 0 0 0 0 2.2948 3.0459 4.6252 C 0 0 0 0 0 0 0.9810 2.5388 4.6912 C 0 0 0 0 0 0 0.6044 1.7595 5.8147 C 0 0 0 0 0 0 1.5328 1.4937 6.8396 C 0 0 0 0 0 0 0.1440 2.8434 3.6400 O 0 0 0 0 0 0 -1.1650 2.2928 3.6431 C 0 0 0 0 0 0 -1.8086 2.7364 2.3203 C 0 0 0 0 0 0 -0.7745 1.0979 0.7464 C 0 0 0 0 0 0 0.3198 0.9357 -0.3246 C 0 0 0 0 0 0 0.0817 1.8512 -1.4532 N 0 0 0 0 0 0 -0.1285 3.2618 -1.0857 C 0 0 0 0 0 0 -1.2122 3.3850 0.0015 C 0 0 0 0 0 0 -0.5544 1.2400 -2.9468 S 0 0 0 0 0 0 -0.4056 2.3145 -3.9360 O 0 0 0 0 0 0 0.0515 -0.0818 -3.1497 O 0 0 0 0 0 0 -2.2979 1.0220 -2.5969 C 0 0 0 0 0 0 -2.7586 -0.2079 -2.0866 C 0 0 0 0 0 0 -4.1254 -0.3671 -1.7813 C 0 0 0 0 0 0 -5.0225 0.6999 -1.9928 C 0 0 0 0 0 0 -4.5595 1.9238 -2.5177 C 0 0 0 0 0 0 -3.1933 2.0859 -2.8242 C 0 0 0 0 0 0 3.7871 2.4957 8.6291 H 0 0 0 0 0 0 3.6356 0.7581 8.3426 H 0 0 0 0 0 0 4.8588 1.6880 7.4791 H 0 0 0 0 0 0 4.2245 3.1803 5.5834 H 0 0 0 0 0 0 2.6032 3.6505 3.7851 H 0 0 0 0 0 0 -0.3881 1.3524 5.9311 H 0 0 0 0 0 0 1.2341 0.9016 7.6936 H 0 0 0 0 0 0 -1.7447 2.6631 4.4907 H 0 0 0 0 0 0 -1.1277 1.2043 3.7087 H 0 0 0 0 0 0 -2.0281 3.8021 2.4077 H 0 0 0 0 0 0 -2.7661 2.2367 2.1624 H 0 0 0 0 0 0 -1.7343 0.7403 0.3708 H 0 0 0 0 0 0 -0.5206 0.4655 1.5977 H 0 0 0 0 0 0 0.3610 -0.0970 -0.6763 H 0 0 0 0 0 0 1.3053 1.1456 0.0948 H 0 0 0 0 0 0 0.8182 3.6773 -0.7364 H 0 0 0 0 0 0 -0.4021 3.8466 -1.9661 H 0 0 0 0 0 0 -1.2762 4.4287 0.3148 H 0 0 0 0 0 0 -2.1922 3.1217 -0.3990 H 0 0 0 0 0 0 -2.0657 -1.0260 -1.9480 H 0 0 0 0 0 0 -4.4911 -1.3127 -1.4050 H 0 0 0 0 0 0 -6.0746 0.5705 -1.7755 H 0 0 0 0 0 0 -5.2568 2.7293 -2.7036 H 0 0 0 0 0 0 -2.8311 3.0129 -3.2463 H 0 0 0 0 0 0 -0.8927 2.5198 1.1673 N 0 3 0 0 0 0 0.0235 2.8051 1.4951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02584188 > 22.6148 > 9.78082e-05 > 1 > ZINC02584188-858 $$$$ ZINC02585703 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.8112 1.0207 1.2541 C 0 0 0 0 0 0 -0.5660 1.3311 1.1618 C 0 0 0 0 0 0 -0.9865 2.6005 0.7077 C 0 0 0 0 0 0 -0.0041 3.5462 0.3567 C 0 0 0 0 0 0 1.3578 3.2338 0.4383 C 0 0 0 0 0 0 1.7875 1.9732 0.8888 C 0 0 0 0 0 0 2.1213 4.3860 -0.0184 C 0 0 0 0 0 0 3.5091 4.5766 -0.1378 C 0 0 0 0 0 0 3.9778 5.8136 -0.6324 C 0 0 0 0 0 0 3.0678 6.8328 -1.0005 C 0 0 0 0 0 0 1.6755 6.6313 -0.8764 C 0 0 0 0 0 0 1.2218 5.3958 -0.3772 C 0 0 0 0 0 0 -0.2211 4.9664 -0.1557 C 0 0 2 0 0 0 -0.9448 5.8784 0.8474 C 0 0 0 0 0 0 -2.2863 5.4528 1.0418 O 0 0 0 0 0 0 -2.9900 5.9759 2.0392 C 0 0 0 0 0 0 -2.6091 6.8690 2.7927 O 0 0 0 0 0 0 -4.2264 5.3631 2.0712 N 0 0 0 0 0 0 -5.1988 5.5744 3.1373 C 0 0 0 0 0 0 -6.2375 6.6697 2.8061 C 0 0 0 0 0 0 -5.5968 8.0484 2.5280 C 0 0 0 0 0 0 -6.6497 9.1463 2.3079 C 0 0 0 0 0 0 -8.2777 7.9243 3.6969 C 0 0 0 0 0 0 -7.2592 6.7998 3.9540 C 0 0 0 0 0 0 1.1200 0.0448 1.6005 H 0 0 0 0 0 0 -1.3001 0.5880 1.4382 H 0 0 0 0 0 0 -2.0374 2.8349 0.6316 H 0 0 0 0 0 0 2.8398 1.7371 0.9486 H 0 0 0 0 0 0 4.2004 3.7940 0.1385 H 0 0 0 0 0 0 5.0405 5.9806 -0.7342 H 0 0 0 0 0 0 3.4436 7.7718 -1.3813 H 0 0 0 0 0 0 0.9815 7.4086 -1.1603 H 0 0 0 0 0 0 -0.7424 4.9384 -1.1128 H 0 0 0 0 0 0 -0.4061 5.8764 1.7969 H 0 0 0 0 0 0 -0.9517 6.9060 0.4825 H 0 0 0 0 0 0 -4.3629 4.6262 1.3949 H 0 0 0 0 0 0 -5.7041 4.6230 3.3112 H 0 0 0 0 0 0 -4.6781 5.8079 4.0693 H 0 0 0 0 0 0 -6.7745 6.3582 1.9078 H 0 0 0 0 0 0 -4.9363 8.3224 3.3532 H 0 0 0 0 0 0 -4.9614 7.9963 1.6428 H 0 0 0 0 0 0 -7.2066 8.9536 1.3888 H 0 0 0 0 0 0 -6.1604 10.1136 2.1816 H 0 0 0 0 0 0 -8.9041 7.6759 2.8378 H 0 0 0 0 0 0 -8.9464 8.0278 4.5532 H 0 0 0 0 0 0 -7.7873 5.8534 4.0873 H 0 0 0 0 0 0 -6.7363 6.9838 4.8946 H 0 0 0 0 0 0 -7.5860 9.2105 3.4521 N 0 3 0 0 0 0 -8.2731 9.9319 3.2783 H 0 0 0 0 0 0 -7.0622 9.4608 4.2799 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 48 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC02585703 > 30.6848 > 6.77648e-05 > 1 > 13_ANS_4_12_14_33 > 13_ANS_4_12_14_33 > ZINC02585703-859 $$$$ ZINC02596798 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.9632 -4.3906 -0.4415 C 0 0 0 0 0 0 1.5841 -4.9517 -0.6818 C 0 0 0 0 0 0 2.2720 -2.9764 0.6634 C 0 0 0 0 0 0 1.0219 -2.1075 0.4307 C 0 0 0 0 0 0 0.8644 -0.9870 1.4813 C 0 0 0 0 0 0 -0.2142 -0.0650 1.1418 N 0 0 0 0 0 0 -0.1651 0.8253 0.1420 C 0 0 0 0 0 0 0.7867 0.8901 -0.6342 O 0 0 0 0 0 0 -1.3617 1.7263 0.0471 C 0 0 0 0 0 0 -2.6435 1.1467 0.1615 C 0 0 0 0 0 0 -3.7849 1.9568 0.0453 C 0 0 0 0 0 0 -3.6907 3.2803 -0.1654 N 0 0 0 0 0 0 -2.4828 3.8623 -0.2734 C 0 0 0 0 0 0 -1.2691 3.1283 -0.1744 C 0 0 0 0 0 0 -0.0327 3.8175 -0.2865 C 0 0 0 0 0 0 -0.0005 5.2078 -0.4999 C 0 0 0 0 0 0 -1.2005 5.9294 -0.6016 C 0 0 0 0 0 0 -2.4269 5.2524 -0.4867 C 0 0 0 0 0 0 -5.1540 1.4067 0.1429 C 0 0 0 0 0 0 -5.4476 0.3368 1.0206 C 0 0 0 0 0 0 -6.7489 -0.1976 1.1066 C 0 0 0 0 0 0 -7.7807 0.3321 0.3102 C 0 0 0 0 0 0 -7.5082 1.3972 -0.5672 C 0 0 0 0 0 0 -6.2054 1.9275 -0.6470 C 0 0 0 0 0 0 4.1156 -5.0252 0.4336 H 0 0 0 0 0 0 4.1903 -4.9823 -1.3301 H 0 0 0 0 0 0 4.6916 -3.5787 -0.4007 H 0 0 0 0 0 0 0.5839 -4.5569 -0.8625 H 0 0 0 0 0 0 1.8412 -5.5668 -1.5460 H 0 0 0 0 0 0 1.5382 -5.6049 0.1915 H 0 0 0 0 0 0 3.1220 -2.3086 0.8194 H 0 0 0 0 0 0 2.1694 -3.5609 1.5798 H 0 0 0 0 0 0 0.1188 -2.7191 0.4316 H 0 0 0 0 0 0 1.0898 -1.6639 -0.5636 H 0 0 0 0 0 0 1.7901 -0.4141 1.5732 H 0 0 0 0 0 0 0.6647 -1.4116 2.4661 H 0 0 0 0 0 0 -1.0189 0.0052 1.7492 H 0 0 0 0 0 0 -2.7649 0.0816 0.2869 H 0 0 0 0 0 0 0.9132 3.3035 -0.2159 H 0 0 0 0 0 0 0.9470 5.7233 -0.5880 H 0 0 0 0 0 0 -1.1826 6.9978 -0.7661 H 0 0 0 0 0 0 -3.3534 5.8013 -0.5608 H 0 0 0 0 0 0 -4.6718 -0.0700 1.6504 H 0 0 0 0 0 0 -6.9594 -1.0089 1.7884 H 0 0 0 0 0 0 -8.7810 -0.0720 0.3762 H 0 0 0 0 0 0 -8.2978 1.8124 -1.1772 H 0 0 0 0 0 0 -6.0065 2.7481 -1.3219 H 0 0 0 0 0 0 2.5770 -3.8644 -0.4915 N 0 3 0 0 0 0 2.5339 -3.2814 -1.3188 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 48 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02596798 > -1.23651 > 4.96998e-05 > 1 > ZINC02596798-860 $$$$ ZINC02597604 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -11.6094 -1.4150 8.5613 C 0 0 0 0 0 0 -10.3443 -1.6417 7.7211 C 0 0 0 0 0 0 -10.4811 -1.1953 6.2509 C 0 0 1 0 0 0 -11.3932 -1.6467 5.8564 H 0 0 0 0 0 0 -10.6280 0.3285 6.1036 C 0 0 0 0 0 0 -9.3185 -1.7127 5.4121 C 0 0 0 0 0 0 -9.5540 -2.6174 4.3572 C 0 0 0 0 0 0 -8.4838 -3.1001 3.5806 C 0 0 0 0 0 0 -7.1617 -2.6799 3.8395 C 0 0 0 0 0 0 -6.9247 -1.7805 4.9075 C 0 0 0 0 0 0 -7.9972 -1.3000 5.6826 C 0 0 0 0 0 0 -6.1352 -3.2268 3.0201 N 0 0 0 0 0 0 -4.8908 -2.7641 2.8185 C 0 0 0 0 0 0 -4.4068 -1.7484 3.3218 O 0 0 0 0 0 0 -3.9796 -3.5390 1.8708 C 0 0 0 0 0 0 -1.5027 -3.5047 2.2422 C 0 0 0 0 0 0 -0.2692 -2.5761 2.3124 C 0 0 0 0 0 0 -0.0553 -1.7913 1.0876 N 0 0 0 0 0 0 -1.2635 -1.1310 0.5728 C 0 0 0 0 0 0 -2.4908 -2.0674 0.5016 C 0 0 0 0 0 0 1.1912 -1.4282 0.6736 C 0 0 0 0 0 0 1.4951 -1.0915 -0.6686 C 0 0 0 0 0 0 2.8112 -0.7204 -1.0222 C 0 0 0 0 0 0 3.8072 -0.6877 -0.0290 C 0 0 0 0 0 0 3.4677 -1.0273 1.2920 C 0 0 0 0 0 0 -11.8412 -0.3552 8.6668 H 0 0 0 0 0 0 -12.4756 -1.9062 8.1169 H 0 0 0 0 0 0 -11.4829 -1.8191 9.5662 H 0 0 0 0 0 0 -10.1190 -2.7091 7.7430 H 0 0 0 0 0 0 -9.4964 -1.1451 8.1938 H 0 0 0 0 0 0 -9.7673 0.8599 6.5095 H 0 0 0 0 0 0 -10.7276 0.6094 5.0547 H 0 0 0 0 0 0 -11.5151 0.6972 6.6182 H 0 0 0 0 0 0 -10.5604 -2.9475 4.1404 H 0 0 0 0 0 0 -8.7031 -3.7936 2.7818 H 0 0 0 0 0 0 -5.9329 -1.4462 5.1680 H 0 0 0 0 0 0 -7.8028 -0.6132 6.4940 H 0 0 0 0 0 0 -6.4249 -4.0427 2.5005 H 0 0 0 0 0 0 -4.4584 -3.6460 0.8955 H 0 0 0 0 0 0 -3.8238 -4.5421 2.2725 H 0 0 0 0 0 0 -1.3059 -4.3350 1.5607 H 0 0 0 0 0 0 -1.6826 -3.9437 3.2260 H 0 0 0 0 0 0 0.6094 -3.1889 2.5247 H 0 0 0 0 0 0 -0.3704 -1.8841 3.1509 H 0 0 0 0 0 0 -1.4861 -0.2880 1.2304 H 0 0 0 0 0 0 -1.0949 -0.6918 -0.4103 H 0 0 0 0 0 0 -2.3564 -2.8005 -0.2965 H 0 0 0 0 0 0 -3.3782 -1.4841 0.2454 H 0 0 0 0 0 0 0.7566 -1.1241 -1.4564 H 0 0 0 0 0 0 3.0594 -0.4649 -2.0444 H 0 0 0 0 0 0 4.8241 -0.4030 -0.2787 H 0 0 0 0 0 0 4.1801 -1.0189 2.1112 H 0 0 0 0 0 0 -2.7091 -2.7740 1.7868 N 0 3 0 0 0 0 -2.9268 -2.0588 2.4878 H 0 0 0 0 0 0 2.1928 -1.3807 1.5857 N 0 3 0 0 0 0 2.0067 -1.5970 2.5668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 55 2 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC02597604 > 3_R_6_2_5_4 > 84.2687 > 8.89263e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC02597604-861 $$$$ ZINC02612896 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.8951 3.7356 0.4924 C 0 0 0 0 0 0 8.6031 2.6196 1.2989 C 0 0 0 0 0 0 7.3776 1.9416 1.1494 C 0 0 0 0 0 0 6.4303 2.3800 0.1942 C 0 0 0 0 0 0 6.7350 3.4978 -0.6165 C 0 0 0 0 0 0 7.9610 4.1740 -0.4649 C 0 0 0 0 0 0 5.1549 1.6470 0.0190 C 0 0 0 0 0 0 5.1545 0.2948 0.0342 C 0 0 0 0 0 0 4.0475 -0.5122 -0.0710 O 0 0 0 0 0 0 2.8010 0.0597 -0.1617 C 0 0 0 0 0 0 2.6418 1.4630 -0.1623 C 0 0 0 0 0 0 3.8411 2.3343 -0.0591 C 0 0 0 0 0 0 3.7336 3.5603 -0.0459 O 0 0 0 0 0 0 1.3497 2.0250 -0.2572 C 0 0 0 0 0 0 0.2185 1.1951 -0.3597 C 0 0 0 0 0 0 0.3738 -0.2034 -0.3635 C 0 0 0 0 0 0 1.6629 -0.7765 -0.2550 C 0 0 0 0 0 0 1.8111 -2.2918 -0.2349 C 0 0 0 0 0 0 1.8125 -2.5536 -2.7223 C 0 0 0 0 0 0 1.4442 -3.7013 -3.6597 C 0 0 0 0 0 0 1.4396 -4.9150 -2.7333 C 0 0 0 0 0 0 0.9867 -4.3622 -1.3746 C 0 0 0 0 0 0 -0.7223 -1.0097 -0.5029 O 0 0 0 0 0 0 9.8344 4.2577 0.6095 H 0 0 0 0 0 0 9.3205 2.2869 2.0356 H 0 0 0 0 0 0 7.1710 1.0932 1.7852 H 0 0 0 0 0 0 6.0316 3.8501 -1.3577 H 0 0 0 0 0 0 8.1845 5.0323 -1.0826 H 0 0 0 0 0 0 6.0581 -0.2915 0.1208 H 0 0 0 0 0 0 1.2248 3.1002 -0.2547 H 0 0 0 0 0 0 -0.7585 1.6517 -0.4414 H 0 0 0 0 0 0 2.8535 -2.6043 -0.1636 H 0 0 0 0 0 0 1.3126 -2.6572 0.6645 H 0 0 0 0 0 0 1.4807 -1.5837 -3.0973 H 0 0 0 0 0 0 2.8975 -2.5113 -2.6054 H 0 0 0 0 0 0 2.1388 -3.8070 -4.4951 H 0 0 0 0 0 0 0.4474 -3.5435 -4.0761 H 0 0 0 0 0 0 2.4514 -5.3168 -2.6507 H 0 0 0 0 0 0 0.7991 -5.7205 -3.0972 H 0 0 0 0 0 0 1.5479 -4.8272 -0.5617 H 0 0 0 0 0 0 -0.0705 -4.5723 -1.2030 H 0 0 0 0 0 0 -1.5380 -0.5297 -0.3930 H 0 0 0 0 0 0 1.1765 -2.8926 -1.4295 N 0 3 0 0 0 0 0.2500 -2.4712 -1.4340 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 43 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC02612896 > 52.5604 > 0.000119093 > 1 > ZINC02612896-862 $$$$ ZINC02616060 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.5280 4.3538 -0.0694 C 0 0 0 0 0 0 0.7157 3.7863 -0.4048 C 0 0 0 0 0 0 0.8829 2.3881 -0.3807 C 0 0 0 0 0 0 -0.1948 1.5498 -0.0208 C 0 0 0 0 0 0 -1.4415 2.1253 0.3143 C 0 0 0 0 0 0 -1.6063 3.5236 0.2896 C 0 0 0 0 0 0 -0.0067 0.0454 0.0123 C 0 0 1 0 0 0 0.8237 -0.2039 -0.6511 H 0 0 0 0 0 0 0.2722 -0.4608 1.4381 C 0 0 0 0 0 0 1.4467 -2.6162 1.0188 C 0 0 0 0 0 0 1.2404 -4.1331 0.8805 C 0 0 0 0 0 0 0.7028 -4.7548 2.1803 C 0 0 0 0 0 0 -0.5563 -4.0031 2.6489 C 0 0 0 0 0 0 -0.3117 -2.4888 2.7486 C 0 0 0 0 0 0 0.4465 -6.2156 2.0108 C 0 0 0 0 0 0 -0.5627 -6.7369 1.3032 N 0 0 0 0 0 0 -0.3106 -8.0949 1.3661 C 0 0 0 0 0 0 -0.9947 -9.2150 0.8512 C 0 0 0 0 0 0 -0.4866 -10.5161 1.0716 C 0 0 0 0 0 0 0.7075 -10.7091 1.8040 C 0 0 0 0 0 0 1.4062 -9.5994 2.3241 C 0 0 0 0 0 0 0.8808 -8.3186 2.0944 C 0 0 0 0 0 0 1.3787 -7.0914 2.4905 O 0 0 0 0 0 0 -1.1429 -0.6616 -0.4459 O 0 0 0 0 0 0 -0.6560 5.4275 -0.0908 H 0 0 0 0 0 0 1.5399 4.4284 -0.6839 H 0 0 0 0 0 0 1.8452 1.9737 -0.6459 H 0 0 0 0 0 0 -2.2815 1.5036 0.5915 H 0 0 0 0 0 0 -2.5610 3.9635 0.5434 H 0 0 0 0 0 0 1.2299 -0.0967 1.8144 H 0 0 0 0 0 0 -0.4933 -0.0481 2.0983 H 0 0 0 0 0 0 1.7750 -2.2159 0.0588 H 0 0 0 0 0 0 2.2480 -2.4138 1.7324 H 0 0 0 0 0 0 2.1795 -4.6158 0.6030 H 0 0 0 0 0 0 0.5451 -4.3381 0.0637 H 0 0 0 0 0 0 1.4673 -4.6522 2.9530 H 0 0 0 0 0 0 -0.8827 -4.3956 3.6137 H 0 0 0 0 0 0 -1.3785 -4.1934 1.9559 H 0 0 0 0 0 0 0.3988 -2.2738 3.5493 H 0 0 0 0 0 0 -1.2491 -1.9989 3.0192 H 0 0 0 0 0 0 -1.9059 -9.0704 0.2911 H 0 0 0 0 0 0 -1.0156 -11.3738 0.6763 H 0 0 0 0 0 0 1.0847 -11.7113 1.9645 H 0 0 0 0 0 0 2.3199 -9.7268 2.8849 H 0 0 0 0 0 0 -1.4450 -0.2397 -1.2454 H 0 0 0 0 0 0 0.1975 -1.9420 1.4633 N 0 3 0 0 0 0 -0.5182 -2.1067 0.7565 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02616060 > 7_S_24_9_4_8 > 21.6623 > 8.35853e-05 > 1 > 7_S_24_9_4_8 > 7_S_24_9_4_8 > ZINC02616060-863 $$$$ ZINC02616671 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.2071 -5.3724 -1.0342 C 0 0 0 0 0 0 -0.7651 -4.3995 -2.1323 C 0 0 0 0 0 0 -0.7007 -2.9693 -1.6299 C 0 0 0 0 0 0 -1.8351 -2.1385 -1.7066 C 0 0 0 0 0 0 -1.7777 -0.8156 -1.2288 C 0 0 0 0 0 0 -0.5769 -0.3072 -0.6772 C 0 0 0 0 0 0 -0.4282 1.0674 -0.1639 C 0 0 0 0 0 0 0.7300 1.4328 0.4197 C 0 0 0 0 0 0 1.8857 0.5183 0.5428 C 0 0 0 0 0 0 2.9316 0.8730 1.0738 O 0 0 0 0 0 0 1.7277 -0.7229 -0.0006 O 0 0 0 0 0 0 0.5529 -1.1527 -0.5768 C 0 0 0 0 0 0 0.4879 -2.4743 -1.0586 C 0 0 0 0 0 0 -1.5645 2.0644 -0.3490 C 0 0 0 0 0 0 -0.6627 3.1597 -2.3978 C 0 0 0 0 0 0 -0.8925 3.3591 -3.9057 C 0 0 0 0 0 0 -2.2087 3.9366 -4.1517 N 0 0 0 0 0 0 -3.3311 3.2296 -3.5407 C 0 0 0 0 0 0 -3.0991 3.0162 -2.0352 C 0 0 0 0 0 0 -2.3484 5.1295 -4.7794 C 0 0 0 0 0 0 -1.7718 5.3010 -6.0567 C 0 0 0 0 0 0 -1.8976 6.5235 -6.7430 C 0 0 0 0 0 0 -2.5981 7.5914 -6.1537 C 0 0 0 0 0 0 -3.1670 7.4383 -4.8758 C 0 0 0 0 0 0 -3.0430 6.2167 -4.1827 C 0 0 0 0 0 0 -3.5727 6.1189 -2.9240 O 0 0 0 0 0 0 -2.1986 -5.1208 -0.6569 H 0 0 0 0 0 0 -1.2460 -6.3944 -1.4125 H 0 0 0 0 0 0 -0.5149 -5.3582 -0.1916 H 0 0 0 0 0 0 -1.4514 -4.4585 -2.9782 H 0 0 0 0 0 0 0.2135 -4.6940 -2.5147 H 0 0 0 0 0 0 -2.7567 -2.5262 -2.1199 H 0 0 0 0 0 0 -2.6805 -0.2282 -1.2799 H 0 0 0 0 0 0 0.8725 2.4322 0.8051 H 0 0 0 0 0 0 1.3555 -3.1147 -0.9762 H 0 0 0 0 0 0 -2.4666 1.6433 0.0987 H 0 0 0 0 0 0 -1.3576 2.9863 0.1988 H 0 0 0 0 0 0 -0.5831 4.1332 -1.9095 H 0 0 0 0 0 0 0.2926 2.6543 -2.2506 H 0 0 0 0 0 0 -0.8148 2.4099 -4.4388 H 0 0 0 0 0 0 -0.1088 4.0035 -4.3102 H 0 0 0 0 0 0 -3.4508 2.2701 -4.0464 H 0 0 0 0 0 0 -4.2662 3.7684 -3.7069 H 0 0 0 0 0 0 -3.9011 2.3952 -1.6334 H 0 0 0 0 0 0 -3.1498 3.9708 -1.5090 H 0 0 0 0 0 0 -1.2417 4.4883 -6.5309 H 0 0 0 0 0 0 -1.4603 6.6407 -7.7246 H 0 0 0 0 0 0 -2.6955 8.5301 -6.6814 H 0 0 0 0 0 0 -3.6914 8.2741 -4.4362 H 0 0 0 0 0 0 -4.0159 6.9156 -2.6711 H 0 0 0 0 0 0 -1.7774 2.3848 -1.7853 N 0 3 0 0 0 0 -1.7998 1.5095 -2.2883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02616671 > 41.3748 > 6.56564e-05 > 1 > ZINC02616671-864 $$$$ ZINC02623282 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.4470 5.4188 -2.0892 C 0 0 0 0 0 0 0.0846 7.3229 -1.2619 C 0 0 0 0 0 0 -0.2593 7.9665 -2.6292 C 0 0 0 0 0 0 -0.5863 9.4577 -2.4935 C 0 0 0 0 0 0 -0.5058 9.9767 -1.3850 O 0 0 0 0 0 0 -0.9415 10.0952 -3.6229 N 0 0 0 0 0 0 -1.2855 11.4040 -3.8053 C 0 0 0 0 0 0 -1.6238 11.9841 -5.0091 C 0 0 0 0 0 0 -1.9434 13.3873 -4.9391 C 0 0 0 0 0 0 -1.8512 13.8588 -3.6467 C 0 0 0 0 0 0 -1.3799 12.6048 -2.5359 S 0 0 0 0 0 0 -2.1365 15.2292 -3.1106 C 0 0 0 0 0 0 -3.3496 15.8959 -3.7707 C 0 0 0 0 0 0 -3.0340 16.5242 -5.1383 C 0 0 0 0 0 0 -2.0433 15.7296 -6.0087 C 0 0 0 0 0 0 -2.3589 14.2301 -6.1327 C 0 0 0 0 0 0 -1.6809 11.3007 -6.2605 C 0 0 0 0 0 0 -1.7090 10.6919 -7.2435 N 0 0 0 0 0 0 0.2112 5.2381 0.0472 C 0 0 0 0 0 0 -0.0429 3.7446 -0.0289 C 0 0 0 0 0 0 1.0191 2.8300 0.1460 C 0 0 0 0 0 0 0.7802 1.4453 0.0566 C 0 0 0 0 0 0 -0.5188 0.9691 -0.2023 C 0 0 0 0 0 0 -1.5820 1.8768 -0.3665 C 0 0 0 0 0 0 -1.3469 3.2624 -0.2785 C 0 0 0 0 0 0 1.5102 4.3325 -2.1651 H 0 0 0 0 0 0 1.4166 5.7927 -3.1123 H 0 0 0 0 0 0 2.3688 5.7759 -1.6270 H 0 0 0 0 0 0 -0.7255 7.5562 -0.5667 H 0 0 0 0 0 0 0.9821 7.7833 -0.8424 H 0 0 0 0 0 0 0.5724 7.8748 -3.3279 H 0 0 0 0 0 0 -1.1215 7.4706 -3.0771 H 0 0 0 0 0 0 -0.9552 9.5378 -4.4639 H 0 0 0 0 0 0 -2.3323 15.1526 -2.0401 H 0 0 0 0 0 0 -1.2532 15.8628 -3.2000 H 0 0 0 0 0 0 -4.1621 15.1730 -3.8581 H 0 0 0 0 0 0 -3.7268 16.6842 -3.1178 H 0 0 0 0 0 0 -3.9688 16.6693 -5.6817 H 0 0 0 0 0 0 -2.6249 17.5242 -4.9862 H 0 0 0 0 0 0 -2.0608 16.1724 -7.0056 H 0 0 0 0 0 0 -1.0205 15.8639 -5.6537 H 0 0 0 0 0 0 -3.4222 14.0962 -6.3358 H 0 0 0 0 0 0 -1.8464 13.8826 -7.0303 H 0 0 0 0 0 0 -0.5947 5.6737 0.6413 H 0 0 0 0 0 0 1.1363 5.4436 0.5898 H 0 0 0 0 0 0 2.0229 3.1735 0.3547 H 0 0 0 0 0 0 1.5910 0.7425 0.1939 H 0 0 0 0 0 0 -0.7018 -0.0952 -0.2639 H 0 0 0 0 0 0 -2.5802 1.5033 -0.5513 H 0 0 0 0 0 0 -2.1823 3.9390 -0.3929 H 0 0 0 0 0 0 0.2536 5.8444 -1.3103 N 0 3 2 0 0 0 -0.5564 5.4645 -1.7813 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 51 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 3 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02623282 > 51_R_19_2_1_52 > 36.4386 > 8.7429e-05 > 1 > 51_R_19_2_1_52 > 51_R_19_2_1_52 > ZINC02623282-865 $$$$ ZINC02623486 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -0.5323 2.6587 -1.4545 C 0 0 0 0 0 0 -0.2220 3.4200 -0.1811 C 0 0 0 0 0 0 -1.2722 3.8741 0.6398 C 0 0 0 0 0 0 -0.9926 4.5951 1.8160 C 0 0 0 0 0 0 0.3403 4.8677 2.1946 C 0 0 0 0 0 0 1.3977 4.4004 1.3696 C 0 0 0 0 0 0 1.1125 3.6830 0.1883 C 0 0 0 0 0 0 3.1360 4.6503 1.7890 S 0 0 0 0 0 0 3.9994 4.1195 0.7226 O 0 0 0 0 0 0 3.3506 6.0016 2.3131 O 0 0 0 0 0 0 3.3813 3.5898 3.1111 N 0 0 2 0 0 0 3.5130 2.1445 2.8990 C 0 0 0 0 0 0 5.0080 1.7401 2.8783 C 0 0 1 0 0 0 5.4385 2.1909 3.7755 H 0 0 0 0 0 0 5.2316 0.2335 3.0209 C 0 0 0 0 0 0 6.3463 -0.2330 3.7545 C 0 0 0 0 0 0 6.5836 -1.6138 3.8924 C 0 0 0 0 0 0 5.7077 -2.5419 3.3006 C 0 0 0 0 0 0 4.5920 -2.0892 2.5733 C 0 0 0 0 0 0 4.3519 -0.7089 2.4341 C 0 0 0 0 0 0 7.0783 2.7977 1.9853 C 0 0 0 0 0 0 5.6664 1.4845 0.4526 C 0 0 0 0 0 0 0.5834 5.6754 3.4598 C 0 0 0 0 0 0 -0.7122 1.6062 -1.2341 H 0 0 0 0 0 0 -1.4240 3.0623 -1.9364 H 0 0 0 0 0 0 0.2894 2.7262 -2.1682 H 0 0 0 0 0 0 -2.3008 3.6818 0.3653 H 0 0 0 0 0 0 -1.8167 4.9469 2.4215 H 0 0 0 0 0 0 1.9209 3.3419 -0.4408 H 0 0 0 0 0 0 2.7932 3.8578 3.9029 H 0 0 0 0 0 0 3.0147 1.6396 3.7289 H 0 0 0 0 0 0 2.9844 1.8471 1.9918 H 0 0 0 0 0 0 7.0308 0.4580 4.2265 H 0 0 0 0 0 0 7.4357 -1.9666 4.4576 H 0 0 0 0 0 0 5.8888 -3.6026 3.4103 H 0 0 0 0 0 0 3.9186 -2.8078 2.1258 H 0 0 0 0 0 0 3.4847 -0.4001 1.8690 H 0 0 0 0 0 0 7.7446 1.9775 2.2567 H 0 0 0 0 0 0 7.5034 3.3059 1.1183 H 0 0 0 0 0 0 7.0670 3.5178 2.8051 H 0 0 0 0 0 0 4.6436 1.1921 0.2132 H 0 0 0 0 0 0 6.0416 2.0561 -0.3976 H 0 0 0 0 0 0 6.2736 0.5817 0.5397 H 0 0 0 0 0 0 1.2896 5.1820 4.1251 H 0 0 0 0 0 0 0.9740 6.6628 3.2092 H 0 0 0 0 0 0 -0.3414 5.8245 4.0185 H 0 0 0 0 0 0 5.7122 2.3066 1.6886 N 0 3 0 0 0 0 5.1690 3.1413 1.4568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 47 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 47 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02623486 > 13_R_47_12_15_14 > 2.30115 > 5.32098e-05 > 1 > 11_S_8_12_30 > 13_R_47_12_15_14 > 11_S_8_12_30 > 13_R_47_12_15_14 > ZINC02623486-866 $$$$ ZINC02623487 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 2.7969 0.5235 -3.7900 C 0 0 0 0 0 0 3.1910 0.1333 -2.3794 C 0 0 0 0 0 0 4.5498 -0.0362 -2.0513 C 0 0 0 0 0 0 4.9231 -0.4190 -0.7492 C 0 0 0 0 0 0 3.9457 -0.6328 0.2473 C 0 0 0 0 0 0 2.5764 -0.4553 -0.0851 C 0 0 0 0 0 0 2.2064 -0.0785 -1.3937 C 0 0 0 0 0 0 1.2508 -0.6413 1.1262 S 0 0 0 0 0 0 1.4923 -1.8173 1.9659 O 0 0 0 0 0 0 -0.0611 -0.4445 0.4915 O 0 0 0 0 0 0 1.4602 0.7134 2.1641 N 0 0 2 0 0 0 1.3568 2.1037 1.6831 C 0 0 0 0 0 0 -0.0048 2.4172 1.0067 C 0 0 2 0 0 0 0.0327 1.9234 0.0353 H 0 0 0 0 0 0 -0.1972 3.8981 0.6767 C 0 0 0 0 0 0 0.0667 4.9124 1.6287 C 0 0 0 0 0 0 -0.1268 6.2674 1.2991 C 0 0 0 0 0 0 -0.5828 6.6240 0.0171 C 0 0 0 0 0 0 -0.8443 5.6248 -0.9375 C 0 0 0 0 0 0 -0.6519 4.2692 -0.6103 C 0 0 0 0 0 0 -1.3920 2.3576 3.1133 C 0 0 0 0 0 0 -2.4079 1.7691 0.9479 C 0 0 0 0 0 0 4.4037 -1.0719 1.6291 C 0 0 0 0 0 0 1.8032 0.9710 -3.8183 H 0 0 0 0 0 0 3.5023 1.2458 -4.2029 H 0 0 0 0 0 0 2.7940 -0.3553 -4.4361 H 0 0 0 0 0 0 5.3144 0.1137 -2.8020 H 0 0 0 0 0 0 5.9723 -0.5577 -0.5263 H 0 0 0 0 0 0 1.1625 0.0375 -1.6438 H 0 0 0 0 0 0 2.2889 0.5540 2.7413 H 0 0 0 0 0 0 1.5345 2.7564 2.5369 H 0 0 0 0 0 0 2.1701 2.3049 0.9826 H 0 0 0 0 0 0 0.4161 4.6795 2.6237 H 0 0 0 0 0 0 0.0765 7.0406 2.0278 H 0 0 0 0 0 0 -0.7280 7.6656 -0.2359 H 0 0 0 0 0 0 -1.1895 5.9037 -1.9239 H 0 0 0 0 0 0 -0.8564 3.5236 -1.3663 H 0 0 0 0 0 0 -1.7543 3.3863 3.0890 H 0 0 0 0 0 0 -2.1425 1.7572 3.6297 H 0 0 0 0 0 0 -0.4873 2.3251 3.7203 H 0 0 0 0 0 0 -2.2340 1.2925 -0.0182 H 0 0 0 0 0 0 -3.1691 1.1818 1.4636 H 0 0 0 0 0 0 -2.8160 2.7651 0.7681 H 0 0 0 0 0 0 4.0839 -2.0959 1.8274 H 0 0 0 0 0 0 5.4912 -1.0513 1.7111 H 0 0 0 0 0 0 4.0065 -0.4258 2.4098 H 0 0 0 0 0 0 -1.1598 1.8284 1.7468 N 0 3 0 0 0 0 -0.8666 0.8604 1.8527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 47 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 47 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02623487 > 13_S_47_12_15_14 > 4.07594 > 7.1024e-05 > 1 > 11_S_8_12_30 > 13_S_47_12_15_14 > 11_S_8_12_30 > 13_S_47_12_15_14 > ZINC02623487-867 $$$$ ZINC02625083 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.7637 -5.9652 3.1459 C 0 0 0 0 0 0 -0.4108 -5.0951 3.1356 N 0 0 0 0 0 0 -1.6798 -5.8077 3.2705 C 0 0 0 0 0 0 -0.3280 -3.7453 3.0146 C 0 0 0 0 0 0 0.8645 -3.1261 2.5717 C 0 0 0 0 0 0 0.9511 -1.7258 2.4462 C 0 0 0 0 0 0 -0.1498 -0.9071 2.7718 C 0 0 0 0 0 0 -1.3500 -1.5169 3.2014 C 0 0 0 0 0 0 -1.4336 -2.9180 3.3237 C 0 0 0 0 0 0 -0.0450 0.5792 2.6153 C 0 0 0 0 0 0 0.6622 1.0909 1.7465 O 0 0 0 0 0 0 -0.7378 1.3150 3.4914 N 0 0 0 0 0 0 -0.7078 2.7727 3.6562 C 0 0 0 0 0 0 -1.2195 3.5880 2.4345 C 0 0 1 0 0 0 -2.1484 3.0952 2.1412 H 0 0 0 0 0 0 -1.5805 5.0063 2.7788 C 0 0 0 0 0 0 -2.6531 5.7254 2.3097 C 0 0 0 0 0 0 -2.7123 7.0527 2.8260 C 0 0 0 0 0 0 -1.6852 7.3334 3.6866 C 0 0 0 0 0 0 -0.6240 5.9699 3.8856 S 0 0 0 0 0 0 -0.9547 3.5897 -0.0576 C 0 0 0 0 0 0 0.0553 3.2593 -1.1717 C 0 0 0 0 0 0 1.1654 4.1413 -1.0664 O 0 0 0 0 0 0 1.8665 4.0065 0.1635 C 0 0 0 0 0 0 0.9137 4.3719 1.3139 C 0 0 0 0 0 0 1.5610 -5.5372 3.7551 H 0 0 0 0 0 0 0.5412 -6.9486 3.5627 H 0 0 0 0 0 0 1.1424 -6.1087 2.1331 H 0 0 0 0 0 0 -2.4271 -5.4068 2.5846 H 0 0 0 0 0 0 -1.5788 -6.8697 3.0420 H 0 0 0 0 0 0 -2.0617 -5.7194 4.2884 H 0 0 0 0 0 0 1.7293 -3.7165 2.3089 H 0 0 0 0 0 0 1.8745 -1.2846 2.0988 H 0 0 0 0 0 0 -2.2246 -0.9285 3.4349 H 0 0 0 0 0 0 -2.3629 -3.3474 3.6667 H 0 0 0 0 0 0 -1.2402 0.7870 4.1932 H 0 0 0 0 0 0 0.2939 3.0858 3.9543 H 0 0 0 0 0 0 -1.3500 2.9893 4.5117 H 0 0 0 0 0 0 -3.3990 5.3562 1.6196 H 0 0 0 0 0 0 -3.4973 7.7463 2.5550 H 0 0 0 0 0 0 -1.4930 8.2562 4.2208 H 0 0 0 0 0 0 -1.3624 4.5914 -0.2056 H 0 0 0 0 0 0 -1.7908 2.8908 -0.1133 H 0 0 0 0 0 0 -0.4072 3.3858 -2.1512 H 0 0 0 0 0 0 0.3886 2.2216 -1.1083 H 0 0 0 0 0 0 2.2540 2.9919 0.2738 H 0 0 0 0 0 0 2.7265 4.6773 0.1575 H 0 0 0 0 0 0 1.4341 4.2551 2.2649 H 0 0 0 0 0 0 0.6307 5.4226 1.2274 H 0 0 0 0 0 0 -0.2922 3.5030 1.2681 N 0 3 0 0 0 0 0.0758 2.5484 1.3309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 50 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02625083 > 14_S_50_16_13_15 > 16.2795 > 5.23861e-05 > 1 > 14_S_50_16_13_15 > 14_S_50_16_13_15 > ZINC02625083-868 $$$$ ZINC02626015 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.2440 -0.3605 -3.9085 C 0 0 0 0 0 0 -4.2287 -0.4698 -2.7823 C 0 0 0 0 0 0 -2.9213 0.0077 -2.9933 C 0 0 0 0 0 0 -1.9554 -0.0874 -1.9776 C 0 0 0 0 0 0 -2.2901 -0.6570 -0.7276 C 0 0 0 0 0 0 -1.3320 -0.7815 0.3874 C 0 0 0 0 0 0 -1.7060 -1.4191 1.5128 C 0 0 0 0 0 0 -3.0605 -1.9783 1.6964 C 0 0 0 0 0 0 -3.3832 -2.5547 2.7286 O 0 0 0 0 0 0 -3.9327 -1.7801 0.6691 O 0 0 0 0 0 0 -3.5957 -1.1635 -0.5185 C 0 0 0 0 0 0 -4.5716 -1.0581 -1.5408 C 0 0 0 0 0 0 -5.9815 -1.5946 -1.3169 C 0 0 0 0 0 0 0.0422 -0.1348 0.2723 C 0 0 0 0 0 0 1.1934 1.9988 -0.2263 C 0 0 0 0 0 0 0.9515 3.4858 -0.5363 C 0 0 0 0 0 0 0.1533 4.1977 0.5479 C 0 0 0 0 0 0 -0.5149 3.4695 1.4660 C 0 0 0 0 0 0 -0.5739 1.9503 1.4893 C 0 0 0 0 0 0 0.1949 5.6718 0.6326 C 0 0 0 0 0 0 0.1985 6.4395 -0.5535 C 0 0 0 0 0 0 0.2263 7.8462 -0.4890 C 0 0 0 0 0 0 0.2496 8.4952 0.7596 C 0 0 0 0 0 0 0.2450 7.7370 1.9453 C 0 0 0 0 0 0 0.2162 6.3301 1.8843 C 0 0 0 0 0 0 -5.6948 -1.3311 -4.1186 H 0 0 0 0 0 0 -6.0376 0.3385 -3.6428 H 0 0 0 0 0 0 -4.7842 -0.0066 -4.8317 H 0 0 0 0 0 0 -2.6529 0.4389 -3.9485 H 0 0 0 0 0 0 -0.9618 0.2650 -2.2032 H 0 0 0 0 0 0 -1.0307 -1.5257 2.3495 H 0 0 0 0 0 0 -6.1183 -2.5278 -1.8636 H 0 0 0 0 0 0 -6.1992 -1.7904 -0.2672 H 0 0 0 0 0 0 -6.7304 -0.8824 -1.6629 H 0 0 0 0 0 0 0.5325 -0.5251 -0.6213 H 0 0 0 0 0 0 0.6729 -0.4275 1.1144 H 0 0 0 0 0 0 1.9559 1.8957 0.5488 H 0 0 0 0 0 0 1.5853 1.5075 -1.1187 H 0 0 0 0 0 0 1.9210 3.9786 -0.6344 H 0 0 0 0 0 0 0.4415 3.6119 -1.4925 H 0 0 0 0 0 0 -1.0562 3.9670 2.2605 H 0 0 0 0 0 0 -1.6106 1.6512 1.6522 H 0 0 0 0 0 0 0.0036 1.5988 2.3462 H 0 0 0 0 0 0 0.1732 5.9667 -1.5238 H 0 0 0 0 0 0 0.2279 8.4315 -1.3979 H 0 0 0 0 0 0 0.2715 9.5752 0.8080 H 0 0 0 0 0 0 0.2662 8.2384 2.9028 H 0 0 0 0 0 0 0.2262 5.7743 2.8101 H 0 0 0 0 0 0 -0.0615 1.3491 0.2255 N 0 3 2 0 0 0 -0.7535 1.5622 -0.4813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02626015 > 49_R_14_19_15_50 > 37.381 > 9.21633e-05 > 1 > 49_R_14_19_15_50 > 49_R_14_19_15_50 > ZINC02626015-869 $$$$ ZINC02627723 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.5129 4.9643 -1.7107 C 0 0 0 0 0 0 10.8845 4.0285 0.0959 C 0 0 0 0 0 0 8.7127 5.0627 0.6395 C 0 0 0 0 0 0 7.1934 4.9105 0.4379 C 0 0 0 0 0 0 6.3723 5.7711 1.4219 C 0 0 0 0 0 0 4.9483 5.7562 1.1056 N 0 0 0 0 0 0 4.3962 6.3747 0.0533 C 0 0 0 0 0 0 5.0689 6.9616 -0.7928 O 0 0 0 0 0 0 2.8993 6.2867 -0.0063 C 0 0 0 0 0 0 2.2970 5.0338 0.2367 C 0 0 0 0 0 0 0.8984 4.9135 0.1732 C 0 0 0 0 0 0 0.1111 5.9657 -0.1082 N 0 0 0 0 0 0 0.6584 7.1717 -0.3471 C 0 0 0 0 0 0 2.0619 7.3958 -0.3092 C 0 0 0 0 0 0 2.5611 8.7017 -0.5572 C 0 0 0 0 0 0 1.6851 9.7644 -0.8453 C 0 0 0 0 0 0 0.3000 9.5394 -0.8869 C 0 0 0 0 0 0 -0.1995 8.2495 -0.6368 C 0 0 0 0 0 0 0.1886 3.6502 0.4029 C 0 0 0 0 0 0 -1.1630 3.4119 0.3460 C 0 0 0 0 0 0 -1.5138 2.0579 0.6272 C 0 0 0 0 0 0 -0.4244 1.2717 0.8973 C 0 0 0 0 0 0 1.0582 2.1851 0.8102 S 0 0 0 0 0 0 9.9564 5.9607 -1.6661 H 0 0 0 0 0 0 10.0891 4.3757 -2.4267 H 0 0 0 0 0 0 8.5084 5.0642 -2.1227 H 0 0 0 0 0 0 10.8734 3.4651 1.0305 H 0 0 0 0 0 0 11.4317 3.4302 -0.6348 H 0 0 0 0 0 0 11.4454 4.9500 0.2637 H 0 0 0 0 0 0 8.9962 6.1173 0.6214 H 0 0 0 0 0 0 8.9567 4.7000 1.6401 H 0 0 0 0 0 0 6.9006 3.8646 0.5429 H 0 0 0 0 0 0 6.9309 5.1973 -0.5795 H 0 0 0 0 0 0 6.7190 6.8070 1.4043 H 0 0 0 0 0 0 6.5066 5.4171 2.4450 H 0 0 0 0 0 0 4.2963 5.3479 1.7616 H 0 0 0 0 0 0 2.9021 4.1637 0.4377 H 0 0 0 0 0 0 3.6175 8.9199 -0.5368 H 0 0 0 0 0 0 2.0759 10.7551 -1.0373 H 0 0 0 0 0 0 -0.3783 10.3515 -1.1086 H 0 0 0 0 0 0 -1.2632 8.0701 -0.6646 H 0 0 0 0 0 0 -1.9010 4.1662 0.1123 H 0 0 0 0 0 0 -2.5397 1.7170 0.6205 H 0 0 0 0 0 0 -0.4040 0.2184 1.1402 H 0 0 0 0 0 0 9.5067 4.3148 -0.3739 N 0 3 0 0 0 0 9.0595 3.4144 -0.4898 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 45 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02627723 > -2.63093 > 0.000117788 > 1 > ZINC02627723-870 $$$$ ZINC02627734 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.6916 -5.7300 4.2472 C 0 0 0 0 0 0 -0.3484 -5.2518 2.8285 C 0 0 0 0 0 0 -1.3220 -5.8213 1.7860 C 0 0 0 0 0 0 -0.2760 -3.7322 2.7534 C 0 0 0 0 0 0 0.9363 -3.0990 2.4097 C 0 0 0 0 0 0 1.0099 -1.6945 2.3390 C 0 0 0 0 0 0 -0.1242 -0.9029 2.6209 C 0 0 0 0 0 0 -1.3437 -1.5394 2.9506 C 0 0 0 0 0 0 -1.4158 -2.9443 3.0201 C 0 0 0 0 0 0 -0.0307 0.5887 2.5244 C 0 0 0 0 0 0 0.7205 1.1415 1.7198 O 0 0 0 0 0 0 -0.7866 1.2826 3.3823 N 0 0 0 0 0 0 -0.7907 2.7334 3.6005 C 0 0 0 0 0 0 -1.2442 3.5839 2.3800 C 0 0 1 0 0 0 -2.1474 3.0893 2.0174 H 0 0 0 0 0 0 -1.6457 4.9846 2.7505 C 0 0 0 0 0 0 -2.7001 5.7054 2.2444 C 0 0 0 0 0 0 -2.8087 7.0133 2.8007 C 0 0 0 0 0 0 -1.8372 7.2774 3.7285 C 0 0 0 0 0 0 -0.7690 5.9218 3.9427 S 0 0 0 0 0 0 -0.8373 3.6698 -0.0914 C 0 0 0 0 0 0 0.2406 3.3893 -1.1544 C 0 0 0 0 0 0 1.3280 4.2840 -0.9581 O 0 0 0 0 0 0 1.9593 4.1207 0.3058 C 0 0 0 0 0 0 0.9360 4.4356 1.4095 C 0 0 0 0 0 0 -0.6834 -6.8188 4.3066 H 0 0 0 0 0 0 0.0344 -5.3577 4.9707 H 0 0 0 0 0 0 -1.6785 -5.3912 4.5623 H 0 0 0 0 0 0 0.6414 -5.6448 2.5899 H 0 0 0 0 0 0 -1.0390 -5.5137 0.7788 H 0 0 0 0 0 0 -1.3244 -6.9116 1.8064 H 0 0 0 0 0 0 -2.3447 -5.4871 1.9606 H 0 0 0 0 0 0 1.8170 -3.6887 2.1971 H 0 0 0 0 0 0 1.9472 -1.2273 2.0706 H 0 0 0 0 0 0 -2.2394 -0.9678 3.1439 H 0 0 0 0 0 0 -2.3521 -3.4201 3.2754 H 0 0 0 0 0 0 -1.3216 0.7205 4.0317 H 0 0 0 0 0 0 0.1869 3.0500 3.9670 H 0 0 0 0 0 0 -1.4848 2.9096 4.4241 H 0 0 0 0 0 0 -3.3994 5.3506 1.5000 H 0 0 0 0 0 0 -3.5871 7.7056 2.5081 H 0 0 0 0 0 0 -1.6899 8.1836 4.3038 H 0 0 0 0 0 0 -1.2522 4.6697 -0.2320 H 0 0 0 0 0 0 -1.6571 2.9608 -0.2169 H 0 0 0 0 0 0 -0.1667 3.5396 -2.1549 H 0 0 0 0 0 0 0.5867 2.3551 -1.1033 H 0 0 0 0 0 0 2.3565 3.1089 0.4072 H 0 0 0 0 0 0 2.8071 4.8038 0.3703 H 0 0 0 0 0 0 1.4026 4.2959 2.3852 H 0 0 0 0 0 0 0.6412 5.4842 1.3395 H 0 0 0 0 0 0 -0.2507 3.5510 1.2669 N 0 3 0 0 0 0 0.1294 2.6005 1.3211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 51 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02627734 > 14_S_51_16_13_15 > 11.0788 > 9.89258e-05 > 1 > 14_S_51_16_13_15 > 14_S_51_16_13_15 > ZINC02627734-871 $$$$ ZINC02627735 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.8487 11.5586 -3.2230 C 0 0 0 0 0 0 5.1223 10.7030 -4.2714 C 0 0 0 0 0 0 6.0586 10.2931 -5.4179 C 0 0 0 0 0 0 4.4529 9.4910 -3.6365 C 0 0 0 0 0 0 3.0500 9.3549 -3.6813 C 0 0 0 0 0 0 2.4250 8.2365 -3.0966 C 0 0 0 0 0 0 3.1940 7.2336 -2.4682 C 0 0 0 0 0 0 4.6000 7.3786 -2.4103 C 0 0 0 0 0 0 5.2233 8.4981 -2.9950 C 0 0 0 0 0 0 2.5102 6.0599 -1.8377 C 0 0 0 0 0 0 1.3892 6.1541 -1.3357 O 0 0 0 0 0 0 3.1742 4.8996 -1.8790 N 0 0 0 0 0 0 2.6916 3.5770 -1.4665 C 0 0 0 0 0 0 2.3661 3.4350 0.0475 C 0 0 2 0 0 0 3.2212 3.8818 0.5583 H 0 0 0 0 0 0 2.2956 2.0051 0.5066 C 0 0 0 0 0 0 2.7696 1.4903 1.6890 C 0 0 0 0 0 0 2.5409 0.0902 1.8272 C 0 0 0 0 0 0 1.8966 -0.4512 0.7474 C 0 0 0 0 0 0 1.5603 0.7480 -0.4666 S 0 0 0 0 0 0 1.1867 4.7373 1.8347 C 0 0 0 0 0 0 0.0193 5.7174 2.0520 C 0 0 0 0 0 0 -1.2022 5.0574 1.7460 O 0 0 0 0 0 0 -1.2801 4.6356 0.3900 C 0 0 0 0 0 0 -0.1602 3.6147 0.1287 C 0 0 0 0 0 0 6.2753 12.4543 -3.6754 H 0 0 0 0 0 0 5.1621 11.8828 -2.4403 H 0 0 0 0 0 0 6.6623 11.0120 -2.7460 H 0 0 0 0 0 0 4.3393 11.3266 -4.7062 H 0 0 0 0 0 0 5.5197 9.7271 -6.1784 H 0 0 0 0 0 0 6.4881 11.1689 -5.9054 H 0 0 0 0 0 0 6.8845 9.6747 -5.0664 H 0 0 0 0 0 0 2.4451 10.1096 -4.1642 H 0 0 0 0 0 0 1.3480 8.1513 -3.1382 H 0 0 0 0 0 0 5.2184 6.6466 -1.9124 H 0 0 0 0 0 0 6.2985 8.5977 -2.9470 H 0 0 0 0 0 0 4.0617 4.9323 -2.3641 H 0 0 0 0 0 0 3.4897 2.8762 -1.7177 H 0 0 0 0 0 0 1.8416 3.2890 -2.0868 H 0 0 0 0 0 0 3.2719 2.0574 2.4604 H 0 0 0 0 0 0 2.8554 -0.4657 2.7006 H 0 0 0 0 0 0 1.6064 -1.4830 0.5893 H 0 0 0 0 0 0 1.1173 3.9080 2.5412 H 0 0 0 0 0 0 2.1280 5.2518 2.0338 H 0 0 0 0 0 0 0.1325 6.6105 1.4344 H 0 0 0 0 0 0 -0.0071 6.0498 3.0904 H 0 0 0 0 0 0 -1.2035 5.4923 -0.2822 H 0 0 0 0 0 0 -2.2554 4.1796 0.2153 H 0 0 0 0 0 0 -0.1971 3.2969 -0.9137 H 0 0 0 0 0 0 -0.3295 2.7285 0.7431 H 0 0 0 0 0 0 1.1607 4.2209 0.4432 N 0 3 0 0 0 0 1.2135 5.0487 -0.1592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 51 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02627735 > 14_R_51_16_13_15 > 11.0788 > 9.69916e-05 > 1 > 14_R_51_16_13_15 > 14_R_51_16_13_15 > ZINC02627735-872 $$$$ ZINC02628448 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.9609 -1.7264 1.1100 C 0 0 0 0 0 0 3.6806 -0.9732 -0.1947 C 0 0 0 0 0 0 2.4433 -0.1018 -0.0925 C 0 0 0 0 0 0 2.5506 1.2324 0.3464 C 0 0 0 0 0 0 1.4034 2.0425 0.4464 C 0 0 0 0 0 0 0.1307 1.5255 0.1006 C 0 0 0 0 0 0 0.0298 0.1832 -0.3247 C 0 0 0 0 0 0 1.1783 -0.6247 -0.4241 C 0 0 0 0 0 0 -1.0785 2.2689 0.1916 N 0 0 0 0 0 0 -1.2459 3.6015 0.2543 C 0 0 0 0 0 0 -0.3423 4.4342 0.1952 O 0 0 0 0 0 0 -2.6783 4.1372 0.3515 C 0 0 1 0 0 0 -3.1934 3.8371 -0.5632 H 0 0 0 0 0 0 -3.4230 3.5844 1.5818 C 0 0 0 0 0 0 -3.6491 6.3592 -0.2911 C 0 0 0 0 0 0 -3.3950 7.8418 -0.1369 C 0 0 0 0 0 0 -4.0023 8.5621 0.9270 C 0 0 0 0 0 0 -3.7563 9.9445 1.0932 C 0 0 0 0 0 0 -2.8980 10.5726 0.1778 C 0 0 0 0 0 0 -2.3089 9.8766 -0.8559 C 0 0 0 0 0 0 -2.5347 8.5048 -1.0466 C 0 0 0 0 0 0 -1.5329 10.7149 -1.5857 O 0 0 0 0 0 0 -1.6587 11.9792 -0.9826 C 0 0 0 0 0 0 -2.5111 11.8711 0.1296 O 0 0 0 0 0 0 4.8530 -2.3463 1.0177 H 0 0 0 0 0 0 4.1211 -1.0348 1.9377 H 0 0 0 0 0 0 3.1288 -2.3789 1.3755 H 0 0 0 0 0 0 3.5570 -1.6828 -1.0140 H 0 0 0 0 0 0 4.5390 -0.3533 -0.4573 H 0 0 0 0 0 0 3.5161 1.6380 0.6137 H 0 0 0 0 0 0 1.5348 3.0531 0.8014 H 0 0 0 0 0 0 -0.9255 -0.2479 -0.5860 H 0 0 0 0 0 0 1.0870 -1.6503 -0.7534 H 0 0 0 0 0 0 -1.9119 1.7011 0.1752 H 0 0 0 0 0 0 -4.4291 3.9977 1.6631 H 0 0 0 0 0 0 -3.5330 2.4999 1.5293 H 0 0 0 0 0 0 -2.8953 3.8087 2.5109 H 0 0 0 0 0 0 -3.6666 6.0980 -1.3511 H 0 0 0 0 0 0 -4.6280 6.1061 0.1205 H 0 0 0 0 0 0 -4.6682 8.0709 1.6229 H 0 0 0 0 0 0 -4.2129 10.5095 1.8938 H 0 0 0 0 0 0 -2.0582 7.9954 -1.8723 H 0 0 0 0 0 0 -2.0785 12.6882 -1.6979 H 0 0 0 0 0 0 -0.6785 12.3348 -0.6613 H 0 0 0 0 0 0 -2.5892 5.6124 0.4077 N 0 3 0 0 0 0 -1.6895 5.8120 -0.0249 H 0 0 0 0 0 0 -2.5019 5.9185 1.3647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC02628448 > 12_R_45_10_14_13 > 4.72945 > 8.43519e-05 > 1 > 12_R_45_10_14_13 > 12_R_45_10_14_13 > ZINC02628448-873 $$$$ ZINC02630471 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.6921 -7.2746 -2.9180 C 0 0 0 0 0 0 -0.3536 -6.7031 -2.1459 O 0 0 0 0 0 0 -0.4850 -5.3308 -2.1224 C 0 0 0 0 0 0 0.3842 -4.4502 -2.8112 C 0 0 0 0 0 0 0.1900 -3.0576 -2.7397 C 0 0 0 0 0 0 -0.8762 -2.5216 -1.9777 C 0 0 0 0 0 0 -1.7416 -3.3988 -1.2948 C 0 0 0 0 0 0 -1.5540 -4.8029 -1.3614 C 0 0 0 0 0 0 -2.3646 -5.7121 -0.7140 O 0 0 0 0 0 0 -3.4855 -5.2351 0.0138 C 0 0 0 0 0 0 -1.0857 -1.1332 -1.8848 N 0 0 0 0 0 0 -0.2659 -0.3640 -2.5347 C 0 0 0 0 0 0 0.8070 -0.8058 -3.3102 N 0 0 0 0 0 0 1.4102 -0.1680 -3.8053 H 0 0 0 0 0 0 1.0989 -2.1056 -3.4622 C 0 0 0 0 0 0 2.0495 -2.4779 -4.1398 O 0 0 0 0 0 0 -0.3883 1.1493 -2.4652 C 0 0 0 0 0 0 -1.6485 2.8339 -1.1369 C 0 0 0 0 0 0 -2.4016 3.0292 0.1900 C 0 0 0 0 0 0 -1.5434 2.7359 1.4134 C 0 0 0 0 0 0 -0.3827 2.0648 1.2652 C 0 0 0 0 0 0 0.1423 1.5254 -0.0556 C 0 0 0 0 0 0 -1.9498 3.2663 2.7308 C 0 0 0 0 0 0 -3.3171 3.2795 3.0865 C 0 0 0 0 0 0 -3.7193 3.7712 4.3435 C 0 0 0 0 0 0 -2.7592 4.2518 5.2535 C 0 0 0 0 0 0 -1.3953 4.2406 4.9066 C 0 0 0 0 0 0 -0.9897 3.7485 3.6508 C 0 0 0 0 0 0 0.5937 -7.0206 -3.9743 H 0 0 0 0 0 0 1.6724 -6.9591 -2.5584 H 0 0 0 0 0 0 0.6461 -8.3605 -2.8358 H 0 0 0 0 0 0 1.2081 -4.8229 -3.4017 H 0 0 0 0 0 0 -2.5512 -2.9791 -0.7188 H 0 0 0 0 0 0 -3.1797 -4.5977 0.8442 H 0 0 0 0 0 0 -4.1768 -4.6895 -0.6297 H 0 0 0 0 0 0 -4.0268 -6.0834 0.4329 H 0 0 0 0 0 0 -1.0969 1.4496 -3.2390 H 0 0 0 0 0 0 0.5589 1.6418 -2.6930 H 0 0 0 0 0 0 -0.9566 3.6627 -1.3017 H 0 0 0 0 0 0 -2.3683 2.8572 -1.9571 H 0 0 0 0 0 0 -2.7413 4.0656 0.2438 H 0 0 0 0 0 0 -3.2975 2.4076 0.2295 H 0 0 0 0 0 0 0.2484 1.8819 2.1255 H 0 0 0 0 0 0 0.4881 0.5027 0.1057 H 0 0 0 0 0 0 1.0112 2.1205 -0.3426 H 0 0 0 0 0 0 -4.0730 2.9091 2.4103 H 0 0 0 0 0 0 -4.7660 3.7790 4.6139 H 0 0 0 0 0 0 -3.0693 4.6294 6.2181 H 0 0 0 0 0 0 -0.6608 4.6132 5.6068 H 0 0 0 0 0 0 0.0623 3.7638 3.4073 H 0 0 0 0 0 0 -0.8955 1.5555 -1.1256 N 0 3 2 0 0 0 -1.5646 0.8308 -0.8855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02630471 > 51_R_17_22_18_52 > 14.4865 > 6.80634e-05 > 1 > 51_R_17_22_18_52 > 51_R_17_22_18_52 > ZINC02630471-874 $$$$ ZINC02631241 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.7373 0.5591 -9.7208 C 0 0 0 0 0 0 -6.5339 -0.3811 -9.0393 C 0 0 0 0 0 0 -6.5039 -0.4451 -7.6327 C 0 0 0 0 0 0 -5.6745 0.4321 -6.9036 C 0 0 0 0 0 0 -5.6406 0.3726 -5.4956 C 0 0 0 0 0 0 -4.8084 1.2554 -4.7821 C 0 0 0 0 0 0 -4.0136 2.2033 -5.4558 C 0 0 0 0 0 0 -4.0468 2.2651 -6.8633 C 0 0 0 0 0 0 -4.8726 1.3808 -7.5897 C 0 0 0 0 0 0 -4.9085 1.4393 -8.9981 C 0 0 0 0 0 0 -4.7537 1.1456 -2.9964 S 0 0 0 0 0 0 -6.1027 0.8560 -2.4982 O 0 0 0 0 0 0 -3.9598 2.2631 -2.4604 O 0 0 0 0 0 0 -3.8283 -0.2796 -2.7332 N 0 0 2 0 0 0 -2.3700 -0.2271 -2.8049 C 0 0 0 0 0 0 -1.8126 0.1492 -1.4187 C 0 0 0 0 0 0 -0.3377 0.5719 -1.4380 C 0 0 0 0 0 0 1.4490 1.6435 -0.0444 C 0 0 0 0 0 0 2.5180 0.5273 -0.0909 C 0 0 0 0 0 0 3.9387 1.1032 0.0303 C 0 0 0 0 0 0 4.0930 1.9541 1.2997 C 0 0 0 0 0 0 3.0336 3.0647 1.3544 C 0 0 0 0 0 0 1.6140 2.4870 1.2370 C 0 0 0 0 0 0 -5.7656 0.6080 -10.8002 H 0 0 0 0 0 0 -7.1723 -1.0517 -9.5971 H 0 0 0 0 0 0 -7.1242 -1.1677 -7.1219 H 0 0 0 0 0 0 -6.2526 -0.3352 -4.9554 H 0 0 0 0 0 0 -3.3903 2.8824 -4.8932 H 0 0 0 0 0 0 -3.4430 2.9955 -7.3830 H 0 0 0 0 0 0 -4.3062 2.1595 -9.5331 H 0 0 0 0 0 0 -4.2797 -1.1032 -3.1333 H 0 0 0 0 0 0 -2.0795 0.5029 -3.5631 H 0 0 0 0 0 0 -1.9869 -1.1966 -3.1272 H 0 0 0 0 0 0 -1.9587 -0.6906 -0.7370 H 0 0 0 0 0 0 -2.4015 0.9688 -1.0051 H 0 0 0 0 0 0 -0.1933 1.3513 -2.1887 H 0 0 0 0 0 0 0.2838 -0.2755 -1.7302 H 0 0 0 0 0 0 1.5961 2.3078 -0.8991 H 0 0 0 0 0 0 2.3571 -0.1871 0.7185 H 0 0 0 0 0 0 2.4567 -0.0394 -1.0205 H 0 0 0 0 0 0 4.1705 1.7108 -0.8463 H 0 0 0 0 0 0 4.6711 0.2940 0.0391 H 0 0 0 0 0 0 5.0924 2.3922 1.3340 H 0 0 0 0 0 0 4.0123 1.3198 2.1844 H 0 0 0 0 0 0 3.2130 3.7817 0.5512 H 0 0 0 0 0 0 3.1343 3.6237 2.2865 H 0 0 0 0 0 0 0.8964 3.3094 1.2512 H 0 0 0 0 0 0 1.4071 1.8813 2.1215 H 0 0 0 0 0 0 0.0753 1.0937 -0.1140 N 0 3 0 0 0 0 -0.0271 0.3714 0.5854 H 0 0 0 0 0 0 -0.5624 1.8440 0.1190 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 49 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC02631241 > 24.9771 > 8.78226e-05 > 1 > 14_S_11_15_31 > 14_S_11_15_31 > ZINC02631241-875 $$$$ ZINC02631295 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.0499 1.1866 5.1767 C 0 0 0 0 0 0 2.0046 2.1904 4.0412 C 0 0 0 0 0 0 2.9258 3.2831 3.8496 C 0 0 0 0 0 0 2.5614 3.9426 2.6984 C 0 0 0 0 0 0 1.4515 3.2997 2.2060 N 0 0 0 0 0 0 0.9875 3.6115 1.3665 H 0 0 0 0 0 0 1.0926 2.2329 3.0091 C 0 0 0 0 0 0 -0.0852 1.4043 2.6937 C 0 0 0 0 0 0 -0.5023 0.5735 3.4955 O 0 0 0 0 0 0 -0.7943 1.6053 1.3287 C 0 0 1 0 0 0 -0.9148 2.6784 1.1808 H 0 0 0 0 0 0 0.0642 1.0802 0.1559 C 0 0 0 0 0 0 -0.6274 1.2400 -1.1852 C 0 0 0 0 0 0 -1.0570 0.1025 -1.9027 C 0 0 0 0 0 0 -1.7362 0.2551 -3.1263 C 0 0 0 0 0 0 -1.9845 1.5419 -3.6395 C 0 0 0 0 0 0 -1.5453 2.6778 -2.9339 C 0 0 0 0 0 0 -0.8657 2.5290 -1.7100 C 0 0 0 0 0 0 -2.3278 -0.4466 1.4428 C 0 0 0 0 0 0 -3.1601 1.7743 2.1388 C 0 0 0 0 0 0 3.1245 5.1333 1.9816 C 0 0 0 0 0 0 4.0992 3.7334 4.6674 C 0 0 0 0 0 0 4.8578 4.6374 4.3145 O 0 0 0 0 0 0 4.2274 3.0607 5.8189 O 0 0 0 0 0 0 5.2928 3.3853 6.6952 C 0 0 0 0 0 0 1.4248 0.3138 5.0024 H 0 0 0 0 0 0 3.0661 0.8176 5.3163 H 0 0 0 0 0 0 1.7282 1.6558 6.1069 H 0 0 0 0 0 0 0.3432 0.0363 0.3096 H 0 0 0 0 0 0 1.0136 1.6158 0.1050 H 0 0 0 0 0 0 -0.8608 -0.8966 -1.5383 H 0 0 0 0 0 0 -2.0564 -0.6150 -3.6836 H 0 0 0 0 0 0 -2.4958 1.6570 -4.5859 H 0 0 0 0 0 0 -1.7204 3.6632 -3.3445 H 0 0 0 0 0 0 -0.5228 3.4161 -1.1964 H 0 0 0 0 0 0 -2.2589 -0.7832 2.4777 H 0 0 0 0 0 0 -3.3093 -0.7569 1.0812 H 0 0 0 0 0 0 -1.5918 -0.9992 0.8605 H 0 0 0 0 0 0 -3.1224 2.8455 1.9348 H 0 0 0 0 0 0 -4.1786 1.4410 1.9320 H 0 0 0 0 0 0 -2.9761 1.6256 3.2046 H 0 0 0 0 0 0 4.1520 4.9450 1.6670 H 0 0 0 0 0 0 2.5474 5.3889 1.0931 H 0 0 0 0 0 0 3.1356 6.0081 2.6331 H 0 0 0 0 0 0 6.2569 3.2343 6.2078 H 0 0 0 0 0 0 5.2264 4.4247 7.0197 H 0 0 0 0 0 0 5.2545 2.7492 7.5793 H 0 0 0 0 0 0 -2.1850 1.0307 1.3014 N 0 3 0 0 0 0 -2.4692 1.2068 0.3452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 48 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 48 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 48 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02631295 > 10_R_48_8_12_11 > 49.3594 > 7.64882e-05 > 1 > 10_R_48_8_12_11 > 10_R_48_8_12_11 > ZINC02631295-876 $$$$ ZINC02631334 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.4381 9.8144 4.6961 C 0 0 0 0 0 0 6.2284 10.9629 3.7278 C 0 0 0 0 0 0 6.8096 12.2184 4.0024 C 0 0 0 0 0 0 6.6245 13.2942 3.1159 C 0 0 0 0 0 0 5.8570 13.1169 1.9514 C 0 0 0 0 0 0 5.2748 11.8657 1.6725 C 0 0 0 0 0 0 5.4552 10.7736 2.5595 C 0 0 0 0 0 0 4.9186 9.5197 2.3541 O 0 0 0 0 0 0 4.1268 9.3050 1.1981 C 0 0 0 0 0 0 3.6777 7.8389 1.2551 C 0 0 1 0 0 0 3.2969 7.6190 2.2545 H 0 0 0 0 0 0 2.6278 7.4803 0.1892 C 0 0 0 0 0 0 1.7291 5.3264 1.0586 C 0 0 0 0 0 0 1.8618 3.7972 0.9648 C 0 0 0 0 0 0 1.5340 3.3002 -0.4518 C 0 0 0 0 0 0 2.3943 4.0350 -1.4917 C 0 0 0 0 0 0 2.2558 5.5605 -1.3494 C 0 0 0 0 0 0 1.6338 1.8140 -0.5731 C 0 0 0 0 0 0 0.5625 1.0720 -0.8637 N 0 0 0 0 0 0 0.9148 -0.2747 -0.9183 C 0 0 0 0 0 0 0.0588 -1.3594 -1.1980 C 0 0 0 0 0 0 0.5406 -2.6832 -1.2235 C 0 0 0 0 0 0 1.9003 -2.9427 -0.9666 C 0 0 0 0 0 0 2.7794 -1.8802 -0.6842 C 0 0 0 0 0 0 2.2876 -0.5619 -0.6613 C 0 0 0 0 0 0 3.1535 0.9371 -0.3400 S 0 0 0 0 0 0 4.7998 7.0157 0.9905 O 0 0 0 0 0 0 6.9623 8.9959 4.2030 H 0 0 0 0 0 0 7.0277 10.1218 5.5604 H 0 0 0 0 0 0 5.4785 9.4442 5.0569 H 0 0 0 0 0 0 7.4012 12.3650 4.8949 H 0 0 0 0 0 0 7.0718 14.2549 3.3302 H 0 0 0 0 0 0 5.7160 13.9448 1.2712 H 0 0 0 0 0 0 4.6955 11.7784 0.7671 H 0 0 0 0 0 0 4.6869 9.5103 0.2836 H 0 0 0 0 0 0 3.2558 9.9625 1.2245 H 0 0 0 0 0 0 2.9354 7.9318 -0.7561 H 0 0 0 0 0 0 1.6493 7.9008 0.4284 H 0 0 0 0 0 0 0.6846 5.6164 0.9276 H 0 0 0 0 0 0 2.0190 5.6459 2.0605 H 0 0 0 0 0 0 1.1925 3.3218 1.6846 H 0 0 0 0 0 0 2.8723 3.4941 1.2446 H 0 0 0 0 0 0 0.4915 3.5575 -0.6532 H 0 0 0 0 0 0 3.4413 3.7464 -1.3833 H 0 0 0 0 0 0 2.0982 3.7278 -2.4967 H 0 0 0 0 0 0 1.2430 5.8706 -1.6143 H 0 0 0 0 0 0 2.9294 6.0432 -2.0599 H 0 0 0 0 0 0 -0.9836 -1.1626 -1.3952 H 0 0 0 0 0 0 -0.1338 -3.5006 -1.4404 H 0 0 0 0 0 0 2.2668 -3.9613 -0.9872 H 0 0 0 0 0 0 3.8237 -2.0737 -0.4864 H 0 0 0 0 0 0 5.5312 7.3711 1.4927 H 0 0 0 0 0 0 2.5697 6.0053 0.0351 N 0 3 0 0 0 0 3.5420 5.7637 0.2257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 27 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 53 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02631334 > 10_R_27_9_12_11 > 14.1887 > 0.000109482 > 1 > 10_R_27_9_12_11 > 10_R_27_9_12_11 > ZINC02631334-877 $$$$ ZINC02633046 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -3.7581 0.5541 2.0942 C 0 0 0 0 0 0 -3.2160 1.8142 2.7882 C 0 0 0 0 0 0 -2.1009 1.4633 3.7780 C 0 0 0 0 0 0 -2.6390 2.6930 1.8290 O 0 0 0 0 0 0 -3.4351 3.5001 1.0401 C 0 0 0 0 0 0 -4.8467 3.5689 1.1402 C 0 0 0 0 0 0 -5.5858 4.4232 0.3013 C 0 0 0 0 0 0 -4.9255 5.2343 -0.6475 C 0 0 0 0 0 0 -3.5220 5.1566 -0.7584 C 0 0 0 0 0 0 -2.7700 4.2990 0.0819 C 0 0 0 0 0 0 -1.3965 4.1881 0.0234 O 0 0 0 0 0 0 -0.6861 4.9763 -0.9193 C 0 0 0 0 0 0 -5.6899 6.1389 -1.5655 C 0 0 0 0 0 0 -5.2930 6.3978 -2.6974 O 0 0 0 0 0 0 -6.8095 6.6733 -1.0701 N 0 0 0 0 0 0 -7.6004 7.7185 -1.7182 C 0 0 0 0 0 0 -8.7923 7.1889 -2.5702 C 0 0 1 0 0 0 -9.2493 6.3790 -1.9980 H 0 0 0 0 0 0 -9.8998 8.2243 -2.7339 C 0 0 0 0 0 0 -9.6113 9.5985 -2.9158 C 0 0 0 0 0 0 -10.6550 10.5276 -3.0871 C 0 0 0 0 0 0 -11.9935 10.0953 -3.0782 C 0 0 0 0 0 0 -12.2901 8.7325 -2.8953 C 0 0 0 0 0 0 -11.2488 7.8006 -2.7241 C 0 0 0 0 0 0 -7.5861 7.5109 -4.7807 C 0 0 0 0 0 0 -8.1465 5.2195 -4.0002 C 0 0 0 0 0 0 -2.9658 0.0404 1.5488 H 0 0 0 0 0 0 -4.1689 -0.1469 2.8210 H 0 0 0 0 0 0 -4.5465 0.7869 1.3800 H 0 0 0 0 0 0 -4.0026 2.3122 3.3554 H 0 0 0 0 0 0 -1.7156 2.3610 4.2622 H 0 0 0 0 0 0 -2.4593 0.7927 4.5592 H 0 0 0 0 0 0 -1.2648 0.9767 3.2746 H 0 0 0 0 0 0 -5.3888 2.9671 1.8524 H 0 0 0 0 0 0 -6.6611 4.4341 0.3965 H 0 0 0 0 0 0 -3.0346 5.7714 -1.5002 H 0 0 0 0 0 0 -0.9807 4.7373 -1.9420 H 0 0 0 0 0 0 -0.8307 6.0421 -0.7383 H 0 0 0 0 0 0 0.3802 4.7692 -0.8277 H 0 0 0 0 0 0 -7.0016 6.4650 -0.0995 H 0 0 0 0 0 0 -8.0056 8.3066 -0.8928 H 0 0 0 0 0 0 -6.9622 8.4104 -2.2702 H 0 0 0 0 0 0 -8.5958 9.9684 -2.9256 H 0 0 0 0 0 0 -10.4332 11.5780 -3.2217 H 0 0 0 0 0 0 -12.7944 10.8114 -3.2053 H 0 0 0 0 0 0 -13.3217 8.4071 -2.8811 H 0 0 0 0 0 0 -11.5089 6.7613 -2.5769 H 0 0 0 0 0 0 -6.5581 7.5420 -4.4275 H 0 0 0 0 0 0 -7.5615 7.1286 -5.8021 H 0 0 0 0 0 0 -7.9490 8.5368 -4.8390 H 0 0 0 0 0 0 -8.8825 4.6233 -3.4590 H 0 0 0 0 0 0 -8.1573 4.8759 -5.0357 H 0 0 0 0 0 0 -7.1644 4.9852 -3.5979 H 0 0 0 0 0 0 -8.4695 6.6667 -3.9340 N 0 3 0 0 0 0 -9.3682 6.7310 -4.3934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 54 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02633046 > 17_R_54_16_19_18 > 24.2254 > 0.000100168 > 1 > 17_R_54_16_19_18 > 17_R_54_16_19_18 > ZINC02633046-878 $$$$ ZINC02633263 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.0023 0.9860 8.7664 C 0 0 0 0 0 0 0.3890 0.6602 7.4402 O 0 0 0 0 0 0 -0.2877 1.2509 6.3969 C 0 0 0 0 0 0 -1.3551 2.1673 6.5538 C 0 0 0 0 0 0 -1.9869 2.7201 5.4243 C 0 0 0 0 0 0 -1.5639 2.3673 4.1287 C 0 0 0 0 0 0 -0.4983 1.4523 3.9529 C 0 0 0 0 0 0 0.1268 0.9054 5.0963 C 0 0 0 0 0 0 -0.0116 1.0454 2.6067 C 0 0 0 0 0 0 0.9147 0.2572 2.4261 O 0 0 0 0 0 0 -0.7087 1.6481 1.3786 C 0 0 0 0 0 0 -0.1163 1.1233 0.0496 C 0 0 0 0 0 0 -0.4335 0.8839 -2.3866 C 0 0 0 0 0 0 -1.3677 1.2359 -3.5568 C 0 0 0 0 0 0 -1.6027 2.7333 -3.6999 C 0 0 0 0 0 0 -1.2746 3.5553 -2.6821 C 0 0 0 0 0 0 -0.7096 3.0963 -1.3468 C 0 0 0 0 0 0 -2.1001 3.2731 -4.9817 C 0 0 0 0 0 0 -3.0757 2.5558 -5.7097 C 0 0 0 0 0 0 -3.5686 3.0631 -6.9277 C 0 0 0 0 0 0 -3.0915 4.2898 -7.4259 C 0 0 0 0 0 0 -2.1203 5.0103 -6.7059 C 0 0 0 0 0 0 -1.6261 4.5063 -5.4870 C 0 0 0 0 0 0 0.1235 2.0503 8.9696 H 0 0 0 0 0 0 -1.0373 0.7003 8.9587 H 0 0 0 0 0 0 0.6256 0.4404 9.4709 H 0 0 0 0 0 0 -1.7073 2.4618 7.5310 H 0 0 0 0 0 0 -2.8006 3.4188 5.5590 H 0 0 0 0 0 0 -2.0755 2.8148 3.2906 H 0 0 0 0 0 0 0.9435 0.2044 4.9876 H 0 0 0 0 0 0 -0.6116 2.7315 1.4450 H 0 0 0 0 0 0 -1.7696 1.4053 1.4430 H 0 0 0 0 0 0 -0.1669 0.0320 0.0572 H 0 0 0 0 0 0 0.9443 1.3768 -0.0180 H 0 0 0 0 0 0 0.5992 1.1294 -2.6442 H 0 0 0 0 0 0 -0.4648 -0.1944 -2.2192 H 0 0 0 0 0 0 -2.3306 0.7324 -3.4593 H 0 0 0 0 0 0 -0.9164 0.8653 -4.4795 H 0 0 0 0 0 0 -1.4040 4.6247 -2.7890 H 0 0 0 0 0 0 -1.2469 3.6177 -0.5537 H 0 0 0 0 0 0 0.3347 3.4097 -1.2929 H 0 0 0 0 0 0 -3.4634 1.6159 -5.3462 H 0 0 0 0 0 0 -4.3154 2.5125 -7.4825 H 0 0 0 0 0 0 -3.4698 4.6777 -8.3617 H 0 0 0 0 0 0 -1.7530 5.9503 -7.0935 H 0 0 0 0 0 0 -0.8715 5.0741 -4.9633 H 0 0 0 0 0 0 -0.8266 1.6226 -1.1593 N 0 3 2 0 0 0 -1.8094 1.4205 -1.0334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02633263 > 47_S_17_12_13_48 > 44.3238 > 5.82982e-05 > 1 > 47_S_17_12_13_48 > 47_S_17_12_13_48 > ZINC02633263-879 $$$$ ZINC02633369 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.9633 6.9208 -3.8306 C 0 0 0 0 0 0 3.7169 5.6760 -3.0333 C 0 0 0 0 0 0 4.2303 4.3606 -3.2579 C 0 0 0 0 0 0 5.0515 3.5500 -4.0928 C 0 0 0 0 0 0 5.0785 2.2368 -3.6658 C 0 0 0 0 0 0 4.1172 1.9907 -2.2023 S 0 0 0 0 0 0 3.6814 3.6652 -2.2389 C 0 0 0 0 0 0 2.8882 4.4950 -1.4712 N 0 0 0 0 0 0 2.9258 5.7593 -1.9698 N 0 0 0 0 0 0 2.1181 4.2080 -0.2717 C 0 0 0 0 0 0 1.3152 2.9228 -0.4017 C 0 0 0 0 0 0 1.5458 1.8450 0.4802 C 0 0 0 0 0 0 0.8018 0.6557 0.3537 C 0 0 0 0 0 0 -0.1757 0.5390 -0.6535 C 0 0 0 0 0 0 -0.4109 1.6131 -1.5333 C 0 0 0 0 0 0 0.3313 2.8031 -1.4064 C 0 0 0 0 0 0 5.8004 1.0813 -4.2309 C 0 0 0 0 0 0 6.7392 1.2407 -5.0078 O 0 0 0 0 0 0 5.3692 -0.1461 -3.9074 N 0 0 0 0 0 0 5.9190 -1.3656 -4.4876 C 0 0 0 0 0 0 7.3614 -1.6383 -3.9958 C 0 0 0 0 0 0 8.4267 -2.5054 -6.0546 C 0 0 0 0 0 0 9.1000 -3.3778 -3.8634 C 0 0 0 0 0 0 4.4231 7.6941 -3.2150 H 0 0 0 0 0 0 4.6266 6.7269 -4.6731 H 0 0 0 0 0 0 3.0300 7.3218 -4.2263 H 0 0 0 0 0 0 5.5771 3.9343 -4.9549 H 0 0 0 0 0 0 1.4353 5.0361 -0.0750 H 0 0 0 0 0 0 2.8060 4.1530 0.5722 H 0 0 0 0 0 0 2.2882 1.9278 1.2610 H 0 0 0 0 0 0 0.9725 -0.1638 1.0369 H 0 0 0 0 0 0 -0.7542 -0.3692 -0.7441 H 0 0 0 0 0 0 -1.1677 1.5291 -2.3002 H 0 0 0 0 0 0 0.1446 3.6278 -2.0807 H 0 0 0 0 0 0 4.5599 -0.2066 -3.3032 H 0 0 0 0 0 0 5.2614 -2.1958 -4.2266 H 0 0 0 0 0 0 5.8757 -1.2653 -5.5734 H 0 0 0 0 0 0 8.0076 -0.7687 -4.1279 H 0 0 0 0 0 0 7.3174 -1.8129 -2.9191 H 0 0 0 0 0 0 9.1793 -1.7145 -6.0712 H 0 0 0 0 0 0 8.8608 -3.3880 -6.5275 H 0 0 0 0 0 0 7.5956 -2.1846 -6.6830 H 0 0 0 0 0 0 8.7549 -3.6822 -2.8738 H 0 0 0 0 0 0 9.5183 -4.2629 -4.3461 H 0 0 0 0 0 0 9.9068 -2.6542 -3.7311 H 0 0 0 0 0 0 7.9912 -2.8061 -4.6662 N 0 3 0 0 0 0 7.2850 -3.5276 -4.7256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 46 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 46 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02633369 > 24.6003 > 9.73586e-05 > 1 > ZINC02633369-880 $$$$ ZINC02633886 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.7750 5.5349 -2.1354 C 0 0 0 0 0 0 2.4825 6.2595 -0.9710 C 0 0 1 0 0 0 3.5606 6.1778 -1.1274 H 0 0 0 0 0 0 2.1052 7.7568 -1.0001 C 0 0 0 0 0 0 2.7528 8.5375 0.1494 C 0 0 0 0 0 0 2.3897 7.8888 1.4884 C 0 0 0 0 0 0 2.7847 6.4044 1.4969 C 0 0 0 0 0 0 2.4023 4.1983 0.4655 C 0 0 0 0 0 0 1.0347 3.4878 0.4760 C 0 0 0 0 0 0 0.0595 4.2434 0.5907 O 0 0 0 0 0 0 0.9375 1.9848 0.3308 C 0 0 0 0 0 0 -0.2600 1.3768 0.0131 C 0 0 0 0 0 0 -0.3704 -0.0096 -0.1433 N 0 0 0 0 0 0 0.7638 -0.8458 -0.0229 C 0 0 0 0 0 0 0.6908 -2.0698 -0.1510 O 0 0 0 0 0 0 1.9841 -0.2305 0.2807 N 0 0 0 0 0 0 2.1460 1.1501 0.4935 C 0 0 0 0 0 0 3.2510 1.6028 0.8061 O 0 0 0 0 0 0 3.1335 -1.1089 0.4195 C 0 0 0 0 0 0 -1.5885 -0.7031 -0.5422 C 0 0 0 0 0 0 -1.6255 -1.1299 -2.0033 C 0 0 0 0 0 0 -1.4352 -0.1783 -3.0287 C 0 0 0 0 0 0 -1.4730 -0.5749 -4.3797 C 0 0 0 0 0 0 -1.6999 -1.9244 -4.7113 C 0 0 0 0 0 0 -1.8895 -2.8767 -3.6917 C 0 0 0 0 0 0 -1.8538 -2.4804 -2.3408 C 0 0 0 0 0 0 -1.4292 2.1046 -0.2038 N 0 0 0 0 0 0 0.6906 5.5309 -2.0127 H 0 0 0 0 0 0 1.9855 6.0340 -3.0830 H 0 0 0 0 0 0 2.1045 4.5034 -2.2586 H 0 0 0 0 0 0 1.0207 7.8734 -0.9507 H 0 0 0 0 0 0 2.4097 8.2012 -1.9499 H 0 0 0 0 0 0 2.4212 9.5775 0.1323 H 0 0 0 0 0 0 3.8370 8.5604 0.0239 H 0 0 0 0 0 0 1.3196 7.9963 1.6759 H 0 0 0 0 0 0 2.8933 8.4140 2.3023 H 0 0 0 0 0 0 2.4739 5.9611 2.4450 H 0 0 0 0 0 0 3.8714 6.3088 1.4463 H 0 0 0 0 0 0 2.9184 3.9634 1.3974 H 0 0 0 0 0 0 3.0289 3.8388 -0.3513 H 0 0 0 0 0 0 3.1349 -1.8036 -0.4233 H 0 0 0 0 0 0 4.0681 -0.5490 0.4000 H 0 0 0 0 0 0 3.0160 -1.6398 1.3656 H 0 0 0 0 0 0 -1.6920 -1.5624 0.1248 H 0 0 0 0 0 0 -2.4472 -0.0781 -0.3107 H 0 0 0 0 0 0 -1.2639 0.8589 -2.7839 H 0 0 0 0 0 0 -1.3303 0.1537 -5.1645 H 0 0 0 0 0 0 -1.7289 -2.2310 -5.7472 H 0 0 0 0 0 0 -2.0605 -3.9132 -3.9454 H 0 0 0 0 0 0 -1.9921 -3.2212 -1.5660 H 0 0 0 0 0 0 -2.3170 1.6569 -0.3935 H 0 0 0 0 0 0 -1.4938 3.0864 0.0490 H 0 0 0 0 0 0 2.1640 5.6637 0.3647 N 0 3 2 0 0 0 1.1551 5.7262 0.4875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 53 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02633886 > 2_S_53_4_1_3 > 53_R_2_8_7_54 > 62.3046 > 9.80045e-05 > 1 > 2_S_53_4_1_3 > 53_R_2_8_7_54 > 2_S_53_4_1_3 > 53_R_2_8_7_54 > ZINC02633886-881 $$$$ ZINC02634193 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.7847 -5.1677 -0.7802 C 0 0 0 0 0 0 -0.3484 -4.2046 -1.8892 C 0 0 0 0 0 0 -0.3939 -2.7580 -1.4340 C 0 0 0 0 0 0 -1.5707 -2.0011 -1.5918 C 0 0 0 0 0 0 -1.6155 -0.6627 -1.1577 C 0 0 0 0 0 0 -0.4752 -0.0647 -0.5687 C 0 0 0 0 0 0 -0.4337 1.3320 -0.0967 C 0 0 0 0 0 0 0.6709 1.7857 0.5275 C 0 0 0 0 0 0 1.8716 0.9478 0.7359 C 0 0 0 0 0 0 2.8672 1.3822 1.3028 O 0 0 0 0 0 0 1.8144 -0.3172 0.2286 O 0 0 0 0 0 0 0.6967 -0.8359 -0.3867 C 0 0 0 0 0 0 0.7340 -2.1736 -0.8253 C 0 0 0 0 0 0 -1.6168 2.2515 -0.3694 C 0 0 0 0 0 0 -0.6821 3.3326 -2.4112 C 0 0 0 0 0 0 -0.8501 3.4724 -3.9340 C 0 0 0 0 0 0 -2.1869 3.9552 -4.2622 N 0 0 0 0 0 0 -3.2914 3.1974 -3.6803 C 0 0 0 0 0 0 -3.1211 3.0537 -2.1587 C 0 0 0 0 0 0 -2.3748 5.0939 -4.9731 C 0 0 0 0 0 0 -1.7296 5.2252 -6.2223 C 0 0 0 0 0 0 -1.8984 6.3846 -6.9992 C 0 0 0 0 0 0 -2.7125 7.4280 -6.5284 C 0 0 0 0 0 0 -3.3516 7.3144 -5.2800 C 0 0 0 0 0 0 -3.1897 6.1517 -4.4829 C 0 0 0 0 0 0 -3.7646 6.0112 -3.2326 O 0 0 0 0 0 0 -4.6117 7.0500 -2.7585 C 0 0 0 0 0 0 -1.8066 -4.9654 -0.4584 H 0 0 0 0 0 0 -0.7441 -6.2015 -1.1244 H 0 0 0 0 0 0 -0.1364 -5.0846 0.0928 H 0 0 0 0 0 0 -0.9880 -4.3321 -2.7638 H 0 0 0 0 0 0 0.6635 -4.4508 -2.2152 H 0 0 0 0 0 0 -2.4464 -2.4574 -2.0339 H 0 0 0 0 0 0 -2.5482 -0.1337 -1.2708 H 0 0 0 0 0 0 0.7349 2.8036 0.8844 H 0 0 0 0 0 0 1.6332 -2.7569 -0.6805 H 0 0 0 0 0 0 -2.5129 1.7906 0.0502 H 0 0 0 0 0 0 -1.4918 3.2012 0.1553 H 0 0 0 0 0 0 -0.6818 4.3235 -1.9525 H 0 0 0 0 0 0 0.2929 2.8896 -2.2035 H 0 0 0 0 0 0 -0.6854 2.5151 -4.4318 H 0 0 0 0 0 0 -0.0899 4.1546 -4.3211 H 0 0 0 0 0 0 -3.3223 2.2146 -4.1536 H 0 0 0 0 0 0 -4.2504 3.6650 -3.9126 H 0 0 0 0 0 0 -3.9037 2.4001 -1.7703 H 0 0 0 0 0 0 -3.2536 4.0231 -1.6751 H 0 0 0 0 0 0 -1.1118 4.4272 -6.6067 H 0 0 0 0 0 0 -1.4076 6.4718 -7.9584 H 0 0 0 0 0 0 -2.8450 8.3203 -7.1246 H 0 0 0 0 0 0 -3.9579 8.1464 -4.9568 H 0 0 0 0 0 0 -4.0668 7.9877 -2.6404 H 0 0 0 0 0 0 -5.4631 7.2070 -3.4224 H 0 0 0 0 0 0 -5.0062 6.7757 -1.7802 H 0 0 0 0 0 0 -1.7780 2.5121 -1.8244 N 0 3 0 0 0 0 -1.7235 1.6209 -2.2962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02634193 > 51.3172 > 8.75175e-05 > 1 > ZINC02634193-882 $$$$ ZINC02634247 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.4136 1.4742 -4.4628 C 0 0 0 0 0 0 -6.6744 1.8054 -2.9910 C 0 0 1 0 0 0 -6.5769 0.8892 -2.4049 H 0 0 0 0 0 0 -5.7145 2.8825 -2.4552 C 0 0 0 0 0 0 -7.4876 3.6464 -0.9479 C 0 0 0 0 0 0 -8.4055 2.5564 -1.5370 C 0 0 2 0 0 0 -8.3184 1.6376 -0.9534 H 0 0 0 0 0 0 -8.0020 2.3038 -2.8780 O 0 0 0 0 0 0 -9.8760 2.9828 -1.5594 C 0 0 0 0 0 0 -5.1079 4.1722 -0.4206 C 0 0 0 0 0 0 -4.0009 3.3459 0.2231 C 0 0 0 0 0 0 -4.2617 2.1791 0.5168 O 0 0 0 0 0 0 -2.8156 3.9375 0.4081 N 0 0 0 0 0 0 -1.5972 3.2883 0.7202 C 0 0 0 0 0 0 -1.4901 2.3231 1.7468 C 0 0 0 0 0 0 -0.2449 1.7224 2.0186 C 0 0 0 0 0 0 0.8943 2.0851 1.2730 C 0 0 0 0 0 0 0.7916 3.0502 0.2523 C 0 0 0 0 0 0 -0.4513 3.6514 -0.0222 C 0 0 0 0 0 0 -0.5810 4.8433 -1.3263 S 0 0 0 0 0 0 -1.3832 3.9453 -2.6286 C 0 0 0 0 0 0 -1.3963 2.5327 -2.6693 C 0 0 0 0 0 0 -2.0536 1.8624 -3.7201 C 0 0 0 0 0 0 -2.6995 2.5972 -4.7332 C 0 0 0 0 0 0 -2.6886 4.0048 -4.6948 C 0 0 0 0 0 0 -2.0297 4.6755 -3.6457 C 0 0 0 0 0 0 -5.4102 1.0724 -4.6067 H 0 0 0 0 0 0 -7.1209 0.7272 -4.8249 H 0 0 0 0 0 0 -6.5154 2.3567 -5.0954 H 0 0 0 0 0 0 -5.7570 3.7729 -3.0857 H 0 0 0 0 0 0 -4.6889 2.5123 -2.4984 H 0 0 0 0 0 0 -7.7474 3.8188 0.0982 H 0 0 0 0 0 0 -7.6368 4.5911 -1.4747 H 0 0 0 0 0 0 -10.5017 2.1993 -1.9888 H 0 0 0 0 0 0 -10.2478 3.1851 -0.5544 H 0 0 0 0 0 0 -10.0221 3.8827 -2.1580 H 0 0 0 0 0 0 -5.5894 4.7439 0.3745 H 0 0 0 0 0 0 -4.7075 4.8869 -1.1421 H 0 0 0 0 0 0 -2.6929 4.8739 0.0465 H 0 0 0 0 0 0 -2.3524 2.0384 2.3326 H 0 0 0 0 0 0 -0.1616 0.9844 2.8043 H 0 0 0 0 0 0 1.8491 1.6248 1.4862 H 0 0 0 0 0 0 1.6662 3.3282 -0.3186 H 0 0 0 0 0 0 -0.8888 1.9454 -1.9183 H 0 0 0 0 0 0 -2.0391 0.7821 -3.7597 H 0 0 0 0 0 0 -3.1796 2.0823 -5.5540 H 0 0 0 0 0 0 -3.1621 4.5721 -5.4840 H 0 0 0 0 0 0 -2.0047 5.7561 -3.6312 H 0 0 0 0 0 0 -6.0663 3.2369 -1.0567 N 0 3 0 0 0 0 -5.9291 2.3955 -0.4985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02634247 > 2_S_8_4_1_3 > 6_R_8_5_9_7 > 10.7319 > 0.000125595 > 1 > 2_S_8_4_1_3 > 6_R_8_5_9_7 > 2_S_8_4_1_3 > 6_R_8_5_9_7 > ZINC02634247-883 $$$$ ZINC02634248 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.3770 0.2027 0.5427 C 0 0 0 0 0 0 -3.3953 -0.9771 0.4373 C 0 0 2 0 0 0 -3.9968 -1.8792 0.3152 H 0 0 0 0 0 0 -2.5112 -1.1635 1.6854 C 0 0 0 0 0 0 -0.6611 -0.0686 0.5105 C 0 0 0 0 0 0 -1.5774 0.1353 -0.7106 C 0 0 2 0 0 0 -2.0585 1.1127 -0.6558 H 0 0 0 0 0 0 -2.5666 -0.8897 -0.7217 O 0 0 0 0 0 0 -0.8083 0.0557 -2.0323 C 0 0 0 0 0 0 -0.6859 -0.1010 3.0094 C 0 0 0 0 0 0 -1.1846 1.0597 3.8663 C 0 0 0 0 0 0 -2.0174 1.8136 3.3611 O 0 0 0 0 0 0 -0.6777 1.1668 5.1027 N 0 0 0 0 0 0 -0.9461 2.1103 6.1339 C 0 0 0 0 0 0 -1.7665 3.2537 5.9703 C 0 0 0 0 0 0 -1.9733 4.1376 7.0455 C 0 0 0 0 0 0 -1.3639 3.8917 8.2884 C 0 0 0 0 0 0 -0.5434 2.7617 8.4596 C 0 0 0 0 0 0 -0.3286 1.8673 7.3861 C 0 0 0 0 0 0 0.7072 0.4233 7.5595 S 0 0 0 0 0 0 1.2824 0.4949 9.2254 C 0 0 0 0 0 0 2.4772 1.1777 9.5266 C 0 0 0 0 0 0 2.9321 1.2405 10.8585 C 0 0 0 0 0 0 2.1946 0.6182 11.8853 C 0 0 0 0 0 0 1.0027 -0.0690 11.5809 C 0 0 0 0 0 0 0.5464 -0.1328 10.2496 C 0 0 0 0 0 0 -3.8846 1.1581 0.7210 H 0 0 0 0 0 0 -4.9642 0.2975 -0.3718 H 0 0 0 0 0 0 -5.0825 0.0471 1.3602 H 0 0 0 0 0 0 -3.1279 -1.1458 2.5862 H 0 0 0 0 0 0 -2.0310 -2.1434 1.6514 H 0 0 0 0 0 0 -0.0930 -0.9957 0.4117 H 0 0 0 0 0 0 0.0621 0.7474 0.5635 H 0 0 0 0 0 0 -1.4783 0.1985 -2.8810 H 0 0 0 0 0 0 -0.0365 0.8239 -2.0912 H 0 0 0 0 0 0 -0.3255 -0.9143 -2.1561 H 0 0 0 0 0 0 -0.7840 -1.0433 3.5515 H 0 0 0 0 0 0 0.3771 0.0502 2.8136 H 0 0 0 0 0 0 -0.0137 0.4624 5.4008 H 0 0 0 0 0 0 -2.2491 3.4862 5.0343 H 0 0 0 0 0 0 -2.6004 5.0087 6.9164 H 0 0 0 0 0 0 -1.5236 4.5722 9.1132 H 0 0 0 0 0 0 -0.0915 2.6079 9.4273 H 0 0 0 0 0 0 3.0440 1.6552 8.7408 H 0 0 0 0 0 0 3.8477 1.7644 11.0932 H 0 0 0 0 0 0 2.5451 0.6656 12.9070 H 0 0 0 0 0 0 0.4400 -0.5484 12.3692 H 0 0 0 0 0 0 -0.3674 -0.6602 10.0181 H 0 0 0 0 0 0 -1.4709 -0.1088 1.7509 N 0 3 0 0 0 0 -1.9628 0.7819 1.8333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02634248 > 2_R_8_4_1_3 > 6_R_8_5_9_7 > 14.9323 > 8.52009e-05 > 1 > 2_R_8_4_1_3 > 6_R_8_5_9_7 > 2_R_8_4_1_3 > 6_R_8_5_9_7 > ZINC02634248-884 $$$$ ZINC02634249 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9336 9.9991 -1.6297 C 0 0 0 0 0 0 0.8827 10.1311 -0.5140 C 0 0 1 0 0 0 -0.0009 10.5863 -0.9639 H 0 0 0 0 0 0 0.4588 8.7843 0.1031 C 0 0 0 0 0 0 1.9267 9.2240 2.0146 C 0 0 0 0 0 0 2.3588 10.5488 1.3586 C 0 0 1 0 0 0 3.2595 10.3929 0.7633 H 0 0 0 0 0 0 1.3035 11.0163 0.5238 O 0 0 0 0 0 0 2.6534 11.6389 2.3928 C 0 0 0 0 0 0 1.2882 6.8704 1.4679 C 0 0 0 0 0 0 2.1707 5.9185 0.6646 C 0 0 0 0 0 0 2.9673 6.4243 -0.1270 O 0 0 0 0 0 0 2.0086 4.6059 0.8831 N 0 0 0 0 0 0 2.6540 3.4832 0.2926 C 0 0 0 0 0 0 3.7457 3.5765 -0.6057 C 0 0 0 0 0 0 4.3269 2.4110 -1.1386 C 0 0 0 0 0 0 3.8284 1.1464 -0.7798 C 0 0 0 0 0 0 2.7479 1.0429 0.1152 C 0 0 0 0 0 0 2.1566 2.2072 0.6568 C 0 0 0 0 0 0 0.7860 2.1209 1.7979 S 0 0 0 0 0 0 0.4900 0.3934 1.9963 C 0 0 0 0 0 0 -0.4148 -0.2663 1.1414 C 0 0 0 0 0 0 -0.6453 -1.6475 1.2959 C 0 0 0 0 0 0 0.0256 -2.3653 2.3059 C 0 0 0 0 0 0 0.9258 -1.7023 3.1635 C 0 0 0 0 0 0 1.1575 -0.3212 3.0104 C 0 0 0 0 0 0 1.5378 9.4237 -2.4679 H 0 0 0 0 0 0 2.2078 10.9811 -2.0181 H 0 0 0 0 0 0 2.8479 9.5044 -1.3039 H 0 0 0 0 0 0 0.2166 8.0710 -0.6871 H 0 0 0 0 0 0 -0.4494 8.9212 0.6934 H 0 0 0 0 0 0 1.0913 9.3901 2.6976 H 0 0 0 0 0 0 2.7519 8.8250 2.6075 H 0 0 0 0 0 0 1.7767 11.8581 3.0034 H 0 0 0 0 0 0 3.4627 11.3451 3.0621 H 0 0 0 0 0 0 2.9526 12.5672 1.9045 H 0 0 0 0 0 0 0.2382 6.5881 1.3712 H 0 0 0 0 0 0 1.5528 6.7748 2.5224 H 0 0 0 0 0 0 1.2989 4.3245 1.5488 H 0 0 0 0 0 0 4.1654 4.5240 -0.9044 H 0 0 0 0 0 0 5.1596 2.4869 -1.8239 H 0 0 0 0 0 0 4.2765 0.2520 -1.1899 H 0 0 0 0 0 0 2.3946 0.0552 0.3681 H 0 0 0 0 0 0 -0.9301 0.2824 0.3667 H 0 0 0 0 0 0 -1.3378 -2.1570 0.6412 H 0 0 0 0 0 0 -0.1528 -3.4251 2.4250 H 0 0 0 0 0 0 1.4371 -2.2538 3.9397 H 0 0 0 0 0 0 1.8478 0.1854 3.6688 H 0 0 0 0 0 0 1.5332 8.2468 0.9724 N 0 3 0 0 0 0 2.3425 8.0865 0.3712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02634249 > 2_S_8_4_1_3 > 6_S_8_5_9_7 > 14.9323 > 0.000105428 > 1 > 2_S_8_4_1_3 > 6_S_8_5_9_7 > 2_S_8_4_1_3 > 6_S_8_5_9_7 > ZINC02634249-885 $$$$ ZINC02634250 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -9.8760 2.9828 -1.5592 C 0 0 0 0 0 0 -8.4056 2.5564 -1.5368 C 0 0 2 0 0 0 -8.3184 1.6377 -0.9531 H 0 0 0 0 0 0 -7.4876 3.6465 -0.9479 C 0 0 0 0 0 0 -5.7146 2.8825 -2.4552 C 0 0 0 0 0 0 -6.6745 1.8052 -2.9907 C 0 0 1 0 0 0 -6.5770 0.8891 -2.4046 H 0 0 0 0 0 0 -8.0021 2.3036 -2.8777 O 0 0 0 0 0 0 -6.4137 1.4739 -4.4626 C 0 0 0 0 0 0 -5.1079 4.1723 -0.4207 C 0 0 0 0 0 0 -4.0009 3.3462 0.2230 C 0 0 0 0 0 0 -4.2617 2.1794 0.5169 O 0 0 0 0 0 0 -2.8155 3.9378 0.4079 N 0 0 0 0 0 0 -1.5971 3.2886 0.7201 C 0 0 0 0 0 0 -1.4900 2.3235 1.7468 C 0 0 0 0 0 0 -0.2448 1.7229 2.0186 C 0 0 0 0 0 0 0.8944 2.0854 1.2729 C 0 0 0 0 0 0 0.7917 3.0505 0.2521 C 0 0 0 0 0 0 -0.4513 3.6516 -0.0224 C 0 0 0 0 0 0 -0.5810 4.8433 -1.3266 S 0 0 0 0 0 0 -1.3832 3.9452 -2.6288 C 0 0 0 0 0 0 -1.3963 2.5326 -2.6693 C 0 0 0 0 0 0 -2.0537 1.8621 -3.7200 C 0 0 0 0 0 0 -2.6997 2.5969 -4.7332 C 0 0 0 0 0 0 -2.6887 4.0044 -4.6950 C 0 0 0 0 0 0 -2.0298 4.6753 -3.6460 C 0 0 0 0 0 0 -10.5017 2.1993 -1.9885 H 0 0 0 0 0 0 -10.2478 3.1853 -0.5542 H 0 0 0 0 0 0 -10.0221 3.8827 -2.1579 H 0 0 0 0 0 0 -7.7474 3.8190 0.0982 H 0 0 0 0 0 0 -7.6368 4.5911 -1.4748 H 0 0 0 0 0 0 -5.7571 3.7727 -3.0858 H 0 0 0 0 0 0 -4.6889 2.5122 -2.4984 H 0 0 0 0 0 0 -5.4103 1.0721 -4.6064 H 0 0 0 0 0 0 -7.1211 0.7268 -4.8245 H 0 0 0 0 0 0 -6.5156 2.3563 -5.0953 H 0 0 0 0 0 0 -5.5893 4.7441 0.3743 H 0 0 0 0 0 0 -4.7075 4.8869 -1.1423 H 0 0 0 0 0 0 -2.6928 4.8741 0.0462 H 0 0 0 0 0 0 -2.3523 2.0389 2.3326 H 0 0 0 0 0 0 -0.1615 0.9850 2.8044 H 0 0 0 0 0 0 1.8492 1.6252 1.4861 H 0 0 0 0 0 0 1.6662 3.3284 -0.3188 H 0 0 0 0 0 0 -0.8888 1.9453 -1.9183 H 0 0 0 0 0 0 -2.0392 0.7819 -3.7595 H 0 0 0 0 0 0 -3.1798 2.0818 -5.5540 H 0 0 0 0 0 0 -3.1623 4.5716 -5.4842 H 0 0 0 0 0 0 -2.0048 5.7558 -3.6316 H 0 0 0 0 0 0 -6.0663 3.2370 -1.0567 N 0 3 0 0 0 0 -5.9291 2.3957 -0.4984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02634250 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 10.7319 > 0.000115269 > 1 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > ZINC02634250-886 $$$$ ZINC02635078 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.8458 3.3414 3.4912 C 0 0 0 0 0 0 -0.5611 1.8366 3.6227 C 0 0 0 0 0 0 0.1897 1.2403 2.4171 C 0 0 1 0 0 0 1.0984 1.8268 2.2654 H 0 0 0 0 0 0 0.5980 -0.2181 2.6905 C 0 0 0 0 0 0 0.0333 1.0713 -0.0877 C 0 0 0 0 0 0 -0.7938 1.7146 -1.1910 C 0 0 0 0 0 0 -1.6982 2.4698 -0.8385 O 0 0 0 0 0 0 -0.4650 1.4133 -2.4569 N 0 0 0 0 0 0 -1.0297 1.8298 -3.6264 C 0 0 0 0 0 0 -0.6140 1.4741 -4.8997 C 0 0 0 0 0 0 -1.4054 2.0707 -5.9340 C 0 0 0 0 0 0 -2.4126 2.8726 -5.4681 C 0 0 0 0 0 0 -2.4137 2.9090 -3.7277 S 0 0 0 0 0 0 -3.4125 3.6257 -6.2268 C 0 0 0 0 0 0 -3.7543 3.2272 -7.5393 C 0 0 0 0 0 0 -4.7080 3.9441 -8.2882 C 0 0 0 0 0 0 -5.3323 5.0762 -7.7339 C 0 0 0 0 0 0 -4.9993 5.4885 -6.4308 C 0 0 0 0 0 0 -4.0457 4.7685 -5.6846 C 0 0 0 0 0 0 0.5187 0.5794 -5.1704 C 0 0 0 0 0 0 1.2066 0.0518 -4.2894 O 0 0 0 0 0 0 0.7405 0.3831 -6.4829 O 0 0 0 0 0 0 1.8032 -0.4561 -6.9042 C 0 0 0 0 0 0 1.8306 -0.5018 -8.4343 C 0 0 0 0 0 0 0.0722 3.9128 3.3443 H 0 0 0 0 0 0 -1.5240 3.5709 2.6688 H 0 0 0 0 0 0 -1.3132 3.7207 4.4018 H 0 0 0 0 0 0 -1.4955 1.3005 3.7998 H 0 0 0 0 0 0 0.0374 1.6870 4.5239 H 0 0 0 0 0 0 1.2101 -0.2873 3.5917 H 0 0 0 0 0 0 -0.2683 -0.8642 2.8403 H 0 0 0 0 0 0 1.1927 -0.6376 1.8780 H 0 0 0 0 0 0 0.1295 -0.0027 -0.2540 H 0 0 0 0 0 0 1.0312 1.5125 -0.1028 H 0 0 0 0 0 0 0.3199 0.7860 -2.5958 H 0 0 0 0 0 0 -1.2072 1.8963 -6.9821 H 0 0 0 0 0 0 -3.2920 2.3582 -7.9827 H 0 0 0 0 0 0 -4.9611 3.6246 -9.2889 H 0 0 0 0 0 0 -6.0637 5.6280 -8.3076 H 0 0 0 0 0 0 -5.4738 6.3601 -6.0036 H 0 0 0 0 0 0 -3.8015 5.1126 -4.6910 H 0 0 0 0 0 0 2.7515 -0.0746 -6.5228 H 0 0 0 0 0 0 1.6659 -1.4605 -6.5007 H 0 0 0 0 0 0 0.8957 -0.8962 -8.8334 H 0 0 0 0 0 0 1.9830 0.4924 -8.8552 H 0 0 0 0 0 0 2.6395 -1.1408 -8.7890 H 0 0 0 0 0 0 -0.6419 1.3436 1.1983 N 0 3 0 0 0 0 -0.9806 2.2951 1.0883 H 0 0 0 0 0 0 -1.4709 0.7711 1.2604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 48 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC02635078 > 3_R_48_2_5_4 > -0.316445 > 8.17344e-05 > 1 > 3_R_48_2_5_4 > 3_R_48_2_5_4 > ZINC02635078-887 $$$$ ZINC02635079 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.1553 2.2007 0.1434 C 0 0 0 0 0 0 -0.8160 1.7953 1.4706 C 0 0 0 0 0 0 0.0619 0.8812 2.3461 C 0 0 2 0 0 0 0.3530 0.0188 1.7425 H 0 0 0 0 0 0 -0.7231 0.3710 3.5676 C 0 0 0 0 0 0 2.3580 0.7798 3.3681 C 0 0 0 0 0 0 3.6628 1.5516 3.2373 C 0 0 0 0 0 0 3.6478 2.5503 2.5197 O 0 0 0 0 0 0 4.7244 1.0767 3.9075 N 0 0 0 0 0 0 5.9971 1.5615 3.9800 C 0 0 0 0 0 0 7.0415 0.9947 4.6930 C 0 0 0 0 0 0 8.2634 1.7335 4.5784 C 0 0 0 0 0 0 8.1645 2.8491 3.7910 C 0 0 0 0 0 0 6.5475 3.0210 3.1694 S 0 0 0 0 0 0 9.1949 3.8353 3.4617 C 0 0 0 0 0 0 10.3062 4.0118 4.3173 C 0 0 0 0 0 0 11.3121 4.9498 4.0131 C 0 0 0 0 0 0 11.2220 5.7243 2.8423 C 0 0 0 0 0 0 10.1247 5.5568 1.9780 C 0 0 0 0 0 0 9.1202 4.6183 2.2860 C 0 0 0 0 0 0 6.9181 -0.2349 5.4865 C 0 0 0 0 0 0 5.8698 -0.8797 5.6007 O 0 0 0 0 0 0 8.0659 -0.5988 6.0868 O 0 0 0 0 0 0 8.1069 -1.7685 6.8876 C 0 0 0 0 0 0 9.5221 -1.9471 7.4436 C 0 0 0 0 0 0 0.1256 1.3282 -0.4489 H 0 0 0 0 0 0 0.7345 2.8146 0.2867 H 0 0 0 0 0 0 -0.8488 2.7860 -0.4632 H 0 0 0 0 0 0 -1.1118 2.6901 2.0216 H 0 0 0 0 0 0 -1.7471 1.2753 1.2356 H 0 0 0 0 0 0 -1.0355 1.1859 4.2225 H 0 0 0 0 0 0 -1.6271 -0.1551 3.2558 H 0 0 0 0 0 0 -0.1428 -0.3345 4.1636 H 0 0 0 0 0 0 2.1364 0.5715 4.4158 H 0 0 0 0 0 0 2.4656 -0.1709 2.8435 H 0 0 0 0 0 0 4.5907 0.2286 4.4477 H 0 0 0 0 0 0 9.1726 1.4204 5.0718 H 0 0 0 0 0 0 10.3932 3.4324 5.2240 H 0 0 0 0 0 0 12.1537 5.0756 4.6792 H 0 0 0 0 0 0 11.9936 6.4439 2.6069 H 0 0 0 0 0 0 10.0545 6.1470 1.0757 H 0 0 0 0 0 0 8.2945 4.5030 1.6004 H 0 0 0 0 0 0 7.3897 -1.6844 7.7054 H 0 0 0 0 0 0 7.8254 -2.6374 6.2907 H 0 0 0 0 0 0 9.8148 -1.0944 8.0569 H 0 0 0 0 0 0 9.5851 -2.8408 8.0648 H 0 0 0 0 0 0 10.2512 -2.0489 6.6393 H 0 0 0 0 0 0 1.2882 1.5975 2.7592 N 0 3 0 0 0 0 1.0812 2.3735 3.3706 H 0 0 0 0 0 0 1.7406 2.0086 1.9476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 48 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC02635079 > 3_S_48_2_5_4 > -0.316445 > 8.77913e-05 > 1 > 3_S_48_2_5_4 > 3_S_48_2_5_4 > ZINC02635079-888 $$$$ ZINC02636996 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.5064 2.2868 -7.4579 C 0 0 0 0 0 0 -2.6575 3.1460 -6.7118 O 0 0 0 0 0 0 -2.2367 2.7470 -5.4611 C 0 0 0 0 0 0 -2.6152 1.5220 -4.8594 C 0 0 0 0 0 0 -2.1486 1.1748 -3.5763 C 0 0 0 0 0 0 -1.2941 2.0579 -2.8764 C 0 0 0 0 0 0 -0.9178 3.2788 -3.4723 C 0 0 0 0 0 0 -1.3843 3.6313 -4.7625 C 0 0 0 0 0 0 -1.0523 4.8082 -5.3989 O 0 0 0 0 0 0 -0.2085 5.7378 -4.7363 C 0 0 0 0 0 0 -0.7498 1.7049 -1.4994 C 0 0 0 0 0 0 -1.7329 -0.5375 -1.7506 C 0 0 0 0 0 0 -2.6061 -0.1282 -2.9446 C 0 0 0 0 0 0 -1.1348 0.2285 0.5422 C 0 0 1 0 0 0 -1.7482 -0.6036 0.8923 H 0 0 0 0 0 0 0.3558 -0.0590 0.8049 C 0 0 0 0 0 0 0.7179 0.9900 1.8505 C 0 0 0 0 0 0 1.8582 1.1240 2.2733 O 0 0 0 0 0 0 -0.3417 1.7430 2.1705 N 0 0 0 0 0 0 -1.4195 1.3978 1.4642 C 0 0 0 0 0 0 -2.4967 1.9813 1.4116 O 0 0 0 0 0 0 -0.2996 2.8661 3.1126 C 0 0 0 0 0 0 0.1142 4.1787 2.4252 C 0 0 0 0 0 0 0.1420 5.3354 3.4012 C 0 0 0 0 0 0 -1.0130 6.1198 3.6051 C 0 0 0 0 0 0 -0.9862 7.1924 4.5175 C 0 0 0 0 0 0 0.1934 7.4831 5.2295 C 0 0 0 0 0 0 1.3466 6.7000 5.0301 C 0 0 0 0 0 0 1.3215 5.6272 4.1181 C 0 0 0 0 0 0 -4.4538 2.1172 -6.9446 H 0 0 0 0 0 0 -3.7320 2.7520 -8.4176 H 0 0 0 0 0 0 -3.0261 1.3291 -7.6621 H 0 0 0 0 0 0 -3.2732 0.8378 -5.3743 H 0 0 0 0 0 0 -0.2603 3.9426 -2.9314 H 0 0 0 0 0 0 -0.6551 6.0905 -3.8058 H 0 0 0 0 0 0 0.7735 5.3100 -4.5306 H 0 0 0 0 0 0 -0.0598 6.6061 -5.3783 H 0 0 0 0 0 0 -0.7528 2.6111 -0.8912 H 0 0 0 0 0 0 0.2918 1.4114 -1.6317 H 0 0 0 0 0 0 -0.7612 -0.8955 -2.0971 H 0 0 0 0 0 0 -2.2092 -1.3723 -1.2336 H 0 0 0 0 0 0 -2.6011 -0.9198 -3.6967 H 0 0 0 0 0 0 -3.6454 -0.0075 -2.6330 H 0 0 0 0 0 0 0.5040 -1.0513 1.2336 H 0 0 0 0 0 0 1.0057 0.0294 -0.0642 H 0 0 0 0 0 0 -1.2748 2.9909 3.5884 H 0 0 0 0 0 0 0.3961 2.6420 3.9245 H 0 0 0 0 0 0 1.1034 4.0793 1.9750 H 0 0 0 0 0 0 -0.5746 4.4234 1.6156 H 0 0 0 0 0 0 -1.9253 5.9049 3.0677 H 0 0 0 0 0 0 -1.8705 7.7936 4.6737 H 0 0 0 0 0 0 0.2136 8.3060 5.9299 H 0 0 0 0 0 0 2.2506 6.9230 5.5788 H 0 0 0 0 0 0 2.2118 5.0311 3.9761 H 0 0 0 0 0 0 -1.5368 0.6193 -0.8434 N 0 3 1 0 0 0 -2.4552 1.0317 -0.7075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 55 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 14 55 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02636996 > 14_S_55_20_16_15 > 55_R_14_11_12_56 > 17.4165 > 8.37008e-05 > 1 > 14_S_55_20_16_15 > 55_R_14_11_12_56 > 14_S_55_20_16_15 > 55_R_14_11_12_56 > ZINC02636996-889 $$$$ ZINC02636998 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.9755 6.1059 7.0583 C 0 0 0 0 0 0 3.1599 4.9492 7.1700 O 0 0 0 0 0 0 2.8839 4.2154 6.0361 C 0 0 0 0 0 0 3.3196 4.5819 4.7391 C 0 0 0 0 0 0 2.9995 3.7881 3.6203 C 0 0 0 0 0 0 2.2326 2.6116 3.7904 C 0 0 0 0 0 0 1.7978 2.2443 5.0801 C 0 0 0 0 0 0 2.1181 3.0402 6.2072 C 0 0 0 0 0 0 1.7214 2.7377 7.4922 O 0 0 0 0 0 0 1.0102 1.5324 7.7299 C 0 0 0 0 0 0 1.8899 1.7217 2.6046 C 0 0 0 0 0 0 3.3039 3.1235 1.1862 C 0 0 0 0 0 0 3.4473 4.2339 2.2374 C 0 0 0 0 0 0 1.5236 1.7475 0.0850 C 0 0 2 0 0 0 1.7644 2.3363 -0.8017 H 0 0 0 0 0 0 0.0255 1.3925 0.0504 C 0 0 0 0 0 0 0.0351 -0.1250 -0.0837 C 0 0 0 0 0 0 -0.9951 -0.7851 -0.1002 O 0 0 0 0 0 0 1.2846 -0.5989 -0.1359 N 0 0 0 0 0 0 2.1875 0.3808 -0.0558 C 0 0 0 0 0 0 3.4064 0.2573 -0.0133 O 0 0 0 0 0 0 1.6196 -2.0237 -0.2361 C 0 0 0 0 0 0 1.7036 -2.4907 -1.6989 C 0 0 0 0 0 0 2.0593 -3.9597 -1.7916 C 0 0 0 0 0 0 3.4095 -4.3583 -1.8870 C 0 0 0 0 0 0 3.7383 -5.7255 -1.9659 C 0 0 0 0 0 0 2.7198 -6.6979 -1.9483 C 0 0 0 0 0 0 1.3717 -6.3029 -1.8514 C 0 0 0 0 0 0 1.0412 -4.9362 -1.7725 C 0 0 0 0 0 0 4.9630 5.8626 6.6641 H 0 0 0 0 0 0 3.5086 6.8642 6.4285 H 0 0 0 0 0 0 4.1153 6.5419 8.0475 H 0 0 0 0 0 0 3.8993 5.4804 4.5881 H 0 0 0 0 0 0 1.2198 1.3402 5.1987 H 0 0 0 0 0 0 0.8081 1.4414 8.7973 H 0 0 0 0 0 0 0.0501 1.5266 7.2127 H 0 0 0 0 0 0 1.5914 0.6593 7.4305 H 0 0 0 0 0 0 0.8876 1.3164 2.7494 H 0 0 0 0 0 0 2.5832 0.8782 2.6188 H 0 0 0 0 0 0 4.0961 2.3841 1.3223 H 0 0 0 0 0 0 3.4452 3.5514 0.1923 H 0 0 0 0 0 0 2.8554 5.1059 1.9534 H 0 0 0 0 0 0 4.4855 4.5696 2.2818 H 0 0 0 0 0 0 -0.4753 1.8244 -0.8177 H 0 0 0 0 0 0 -0.5290 1.6851 0.9420 H 0 0 0 0 0 0 2.5680 -2.2257 0.2663 H 0 0 0 0 0 0 0.8742 -2.6205 0.2944 H 0 0 0 0 0 0 0.7522 -2.3283 -2.2083 H 0 0 0 0 0 0 2.4504 -1.9129 -2.2455 H 0 0 0 0 0 0 4.1993 -3.6213 -1.9010 H 0 0 0 0 0 0 4.7722 -6.0306 -2.0416 H 0 0 0 0 0 0 2.9724 -7.7469 -2.0107 H 0 0 0 0 0 0 0.5909 -7.0500 -1.8390 H 0 0 0 0 0 0 0.0034 -4.6442 -1.6977 H 0 0 0 0 0 0 1.9726 2.4736 1.3190 N 0 3 1 0 0 0 1.3321 3.2463 1.4313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 55 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 14 55 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02636998 > 14_R_55_20_16_15 > 55_R_14_11_12_56 > 20.3487 > 7.23864e-05 > 1 > 14_R_55_20_16_15 > 55_R_14_11_12_56 > 14_R_55_20_16_15 > 55_R_14_11_12_56 > ZINC02636998-890 $$$$ ZINC02638493 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.9489 8.6774 -6.7537 C 0 0 0 0 0 0 1.1068 7.6919 -6.1757 O 0 0 0 0 0 0 1.6078 7.1689 -5.0146 C 0 0 0 0 0 0 1.4721 7.8371 -3.7672 C 0 0 0 0 0 0 2.0633 7.2776 -2.6167 C 0 0 0 0 0 0 2.7466 6.0482 -2.6944 C 0 0 0 0 0 0 2.8546 5.3663 -3.9266 C 0 0 0 0 0 0 2.2826 5.9334 -5.0837 C 0 0 0 0 0 0 3.5923 4.0428 -3.9653 C 0 0 0 0 0 0 3.6989 3.4442 -5.0329 O 0 0 0 0 0 0 4.1360 3.5503 -2.7691 N 0 0 0 0 0 0 3.9790 4.2594 -1.6899 C 0 0 0 0 0 0 3.3121 5.4754 -1.6174 N 0 0 0 0 0 0 3.1852 6.0000 -0.7611 H 0 0 0 0 0 0 4.5547 3.7516 -0.3754 C 0 0 0 0 0 0 5.5616 2.6930 -0.6520 N 0 3 0 0 0 0 5.5503 1.5798 0.3316 C 0 0 0 0 0 0 6.4771 0.4371 -0.1158 C 0 0 0 0 0 0 7.9149 0.9338 -0.3732 C 0 0 0 0 0 0 7.8768 2.1041 -1.3723 C 0 0 0 0 0 0 6.9312 3.2208 -0.8970 C 0 0 0 0 0 0 8.8586 -0.1894 -0.8527 C 0 0 0 0 0 0 8.9480 -1.3426 0.1297 C 0 0 0 0 0 0 9.6878 -1.1985 1.3226 C 0 0 0 0 0 0 9.7638 -2.2636 2.2409 C 0 0 0 0 0 0 9.1025 -3.4766 1.9698 C 0 0 0 0 0 0 8.3674 -3.6260 0.7783 C 0 0 0 0 0 0 8.2907 -2.5620 -0.1412 C 0 0 0 0 0 0 0.8097 9.0315 -3.6033 O 0 0 0 0 0 0 -0.4420 9.1658 -4.2659 C 0 0 0 0 0 0 2.1075 9.5184 -6.0770 H 0 0 0 0 0 0 2.9198 8.2572 -7.0196 H 0 0 0 0 0 0 1.4894 9.0627 -7.6639 H 0 0 0 0 0 0 1.9656 7.8074 -1.6806 H 0 0 0 0 0 0 2.3641 5.4321 -6.0378 H 0 0 0 0 0 0 4.9939 4.5673 0.2017 H 0 0 0 0 0 0 3.7282 3.3507 0.2142 H 0 0 0 0 0 0 5.8583 1.9494 1.3117 H 0 0 0 0 0 0 4.5373 1.1894 0.4451 H 0 0 0 0 0 0 6.0811 -0.0361 -1.0163 H 0 0 0 0 0 0 6.4778 -0.3378 0.6533 H 0 0 0 0 0 0 8.3142 1.3105 0.5707 H 0 0 0 0 0 0 7.5636 1.7464 -2.3552 H 0 0 0 0 0 0 8.8815 2.5098 -1.5066 H 0 0 0 0 0 0 6.9015 4.0087 -1.6521 H 0 0 0 0 0 0 7.3215 3.6752 0.0157 H 0 0 0 0 0 0 8.5376 -0.5694 -1.8240 H 0 0 0 0 0 0 9.8654 0.2036 -1.0047 H 0 0 0 0 0 0 10.2063 -0.2755 1.5383 H 0 0 0 0 0 0 10.3356 -2.1546 3.1516 H 0 0 0 0 0 0 9.1664 -4.2960 2.6719 H 0 0 0 0 0 0 7.8684 -4.5613 0.5679 H 0 0 0 0 0 0 7.7281 -2.6932 -1.0544 H 0 0 0 0 0 0 -1.0752 9.8490 -3.7001 H 0 0 0 0 0 0 -0.3192 9.5900 -5.2621 H 0 0 0 0 0 0 -0.9739 8.2163 -4.3477 H 0 0 0 0 0 0 5.2411 2.3188 -1.5412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 16 1 M END > ZINC02638493 > 33.547 > 7.74621e-05 > 1 > ZINC02638493-891 $$$$ ZINC02638538 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.7888 5.4942 0.6594 C 0 0 0 0 0 0 -2.6155 4.0113 0.3507 C 0 0 0 0 0 0 -3.6155 3.3281 0.1377 O 0 0 0 0 0 0 -1.2305 3.4604 0.3227 C 0 0 0 0 0 0 -0.0946 4.2654 0.5703 C 0 0 0 0 0 0 1.1946 3.7011 0.5330 C 0 0 0 0 0 0 1.3643 2.3326 0.2495 C 0 0 0 0 0 0 0.2374 1.5119 -0.0006 C 0 0 0 0 0 0 -1.0468 2.0885 0.0394 C 0 0 0 0 0 0 0.3015 0.1660 -0.2853 O 0 0 0 0 0 0 1.5746 -0.4543 -0.3430 C 0 0 0 0 0 0 1.3099 -1.9294 -0.6752 C 0 0 1 0 0 0 0.6025 -1.9888 -1.5049 H 0 0 0 0 0 0 2.5862 -2.7221 -1.0035 C 0 0 0 0 0 0 3.4604 -5.0034 -0.5238 C 0 0 0 0 0 0 3.0107 -6.4279 -0.1572 C 0 0 0 0 0 0 2.0493 -7.0307 -1.1726 C 0 0 0 0 0 0 1.4385 -6.2269 -2.0672 C 0 0 0 0 0 0 1.6022 -4.7162 -2.1278 C 0 0 0 0 0 0 1.8659 -8.4955 -1.2199 C 0 0 0 0 0 0 1.8256 -9.2329 -0.0155 C 0 0 0 0 0 0 1.6400 -10.6288 -0.0432 C 0 0 0 0 0 0 1.4925 -11.2969 -1.2732 C 0 0 0 0 0 0 1.5302 -10.5686 -2.4770 C 0 0 0 0 0 0 1.7145 -9.1724 -2.4526 C 0 0 0 0 0 0 0.7479 -2.5523 0.4658 O 0 0 0 0 0 0 -2.2765 6.1009 -0.0865 H 0 0 0 0 0 0 -3.8464 5.7575 0.6473 H 0 0 0 0 0 0 -2.3895 5.7270 1.6460 H 0 0 0 0 0 0 -0.1910 5.3188 0.7909 H 0 0 0 0 0 0 2.0576 4.3234 0.7237 H 0 0 0 0 0 0 2.3703 1.9435 0.2321 H 0 0 0 0 0 0 -1.9086 1.4637 -0.1520 H 0 0 0 0 0 0 2.1697 0.0060 -1.1339 H 0 0 0 0 0 0 2.1157 -0.3518 0.5999 H 0 0 0 0 0 0 2.9954 -2.4423 -1.9759 H 0 0 0 0 0 0 3.3456 -2.4642 -0.2629 H 0 0 0 0 0 0 4.1844 -5.0354 -1.3404 H 0 0 0 0 0 0 3.9710 -4.5634 0.3346 H 0 0 0 0 0 0 3.8965 -7.0631 -0.0954 H 0 0 0 0 0 0 2.5429 -6.4504 0.8283 H 0 0 0 0 0 0 0.7782 -6.6522 -2.8116 H 0 0 0 0 0 0 0.6125 -4.2659 -2.2160 H 0 0 0 0 0 0 2.1551 -4.4709 -3.0361 H 0 0 0 0 0 0 1.9278 -8.7425 0.9411 H 0 0 0 0 0 0 1.6082 -11.1902 0.8800 H 0 0 0 0 0 0 1.3504 -12.3686 -1.2932 H 0 0 0 0 0 0 1.4194 -11.0850 -3.4202 H 0 0 0 0 0 0 1.7517 -8.6406 -3.3916 H 0 0 0 0 0 0 0.0668 -1.9700 0.7975 H 0 0 0 0 0 0 2.2983 -4.1763 -0.9287 N 0 3 2 0 0 0 1.6297 -4.2028 -0.1603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02638538 > 12_R_26_11_14_13 > 51_R_14_19_15_52 > 32.7532 > 5.13695e-05 > 1 > 12_R_26_11_14_13 > 51_R_14_19_15_52 > 12_R_26_11_14_13 > 51_R_14_19_15_52 > ZINC02638538-892 $$$$ ZINC02638539 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 13.6992 -7.3758 -6.3710 C 0 0 0 0 0 0 12.5317 -6.4378 -6.0859 C 0 0 0 0 0 0 11.9457 -5.9146 -7.0320 O 0 0 0 0 0 0 12.1569 -6.2007 -4.6627 C 0 0 0 0 0 0 12.8564 -6.8002 -3.5898 C 0 0 0 0 0 0 12.4670 -6.5462 -2.2610 C 0 0 0 0 0 0 11.3798 -5.6944 -1.9887 C 0 0 0 0 0 0 10.6684 -5.0855 -3.0513 C 0 0 0 0 0 0 11.0676 -5.3478 -4.3761 C 0 0 0 0 0 0 9.5935 -4.2405 -2.8861 O 0 0 0 0 0 0 9.1775 -3.9221 -1.5686 C 0 0 0 0 0 0 7.9813 -2.9697 -1.7167 C 0 0 2 0 0 0 8.2349 -2.2139 -2.4610 H 0 0 0 0 0 0 7.5787 -2.3149 -0.3740 C 0 0 0 0 0 0 5.1255 -1.8702 -0.7342 C 0 0 0 0 0 0 4.0453 -0.8498 -0.3355 C 0 0 0 0 0 0 4.3536 0.5631 -0.8208 C 0 0 0 0 0 0 5.5954 0.8619 -1.2590 C 0 0 0 0 0 0 6.7622 -0.1140 -1.2786 C 0 0 0 0 0 0 3.2660 1.5603 -0.8909 C 0 0 0 0 0 0 3.1953 2.4884 -1.9559 C 0 0 0 0 0 0 2.1572 3.4394 -2.0003 C 0 0 0 0 0 0 1.1860 3.4723 -0.9822 C 0 0 0 0 0 0 1.2516 2.5526 0.0810 C 0 0 0 0 0 0 2.2877 1.5997 0.1278 C 0 0 0 0 0 0 6.9030 -3.7524 -2.1767 O 0 0 0 0 0 0 13.4960 -8.3690 -5.9719 H 0 0 0 0 0 0 13.8541 -7.4640 -7.4463 H 0 0 0 0 0 0 14.6151 -6.9907 -5.9237 H 0 0 0 0 0 0 13.6950 -7.4588 -3.7653 H 0 0 0 0 0 0 13.0063 -7.0095 -1.4468 H 0 0 0 0 0 0 11.1158 -5.5302 -0.9557 H 0 0 0 0 0 0 10.5255 -4.8840 -5.1889 H 0 0 0 0 0 0 9.9938 -3.4216 -1.0446 H 0 0 0 0 0 0 8.9047 -4.8157 -1.0033 H 0 0 0 0 0 0 8.4507 -1.8115 0.0468 H 0 0 0 0 0 0 7.3103 -3.0889 0.3475 H 0 0 0 0 0 0 4.9667 -2.8072 -0.1975 H 0 0 0 0 0 0 5.0293 -2.0950 -1.7980 H 0 0 0 0 0 0 3.9002 -0.8322 0.7455 H 0 0 0 0 0 0 3.0956 -1.1680 -0.7705 H 0 0 0 0 0 0 5.8102 1.8514 -1.6414 H 0 0 0 0 0 0 7.6531 0.3907 -0.9015 H 0 0 0 0 0 0 6.9496 -0.3828 -2.3188 H 0 0 0 0 0 0 3.9183 2.4769 -2.7579 H 0 0 0 0 0 0 2.1015 4.1441 -2.8181 H 0 0 0 0 0 0 0.3893 4.2025 -1.0178 H 0 0 0 0 0 0 0.5046 2.5807 0.8619 H 0 0 0 0 0 0 2.3190 0.9095 0.9575 H 0 0 0 0 0 0 7.2281 -4.2944 -2.8911 H 0 0 0 0 0 0 6.4728 -1.3150 -0.4513 N 0 3 2 0 0 0 6.3903 -0.9658 0.4927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02638539 > 12_S_26_11_14_13 > 51_R_14_19_15_52 > 39.0929 > 7.29766e-05 > 1 > 12_S_26_11_14_13 > 51_R_14_19_15_52 > 12_S_26_11_14_13 > 51_R_14_19_15_52 > ZINC02638539-893 $$$$ ZINC02639066 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.9560 8.6551 9.0020 C 0 0 0 0 0 0 -6.4532 7.8331 7.9555 O 0 0 0 0 0 0 -5.5490 7.1279 7.1941 C 0 0 0 0 0 0 -6.0755 6.3062 6.1805 C 0 0 0 0 0 0 -5.2285 5.5468 5.3520 C 0 0 0 0 0 0 -3.8268 5.5956 5.5194 C 0 0 0 0 0 0 -3.2965 6.4222 6.5357 C 0 0 0 0 0 0 -4.1451 7.1797 7.3662 C 0 0 0 0 0 0 -3.0086 4.8680 4.7187 N 0 0 0 0 0 0 -1.6853 5.3412 4.3113 C 0 0 0 0 0 0 -1.4399 5.1096 2.8093 C 0 0 0 0 0 0 -3.0908 3.2729 2.8222 C 0 0 0 0 0 0 -3.3159 3.4919 4.3267 C 0 0 0 0 0 0 -1.3670 3.3766 1.0254 C 0 0 0 0 0 0 -0.9197 1.9072 0.9431 C 0 0 1 0 0 0 -1.7819 1.2424 1.0261 H 0 0 0 0 0 0 -0.1474 1.5711 -0.3407 C 0 0 0 0 0 0 0.0096 0.1635 -0.3328 O 0 0 0 0 0 0 0.7117 -0.4336 -1.3582 C 0 0 0 0 0 0 1.2324 0.2619 -2.4790 C 0 0 0 0 0 0 1.9372 -0.4327 -3.4824 C 0 0 0 0 0 0 2.1293 -1.8234 -3.3793 C 0 0 0 0 0 0 1.6151 -2.5204 -2.2700 C 0 0 0 0 0 0 0.9111 -1.8283 -1.2672 C 0 0 0 0 0 0 0.4223 -2.5056 -0.2009 F 0 0 0 0 0 0 -0.0613 1.6968 2.0502 O 0 0 0 0 0 0 -6.7924 9.1339 9.5114 H 0 0 0 0 0 0 -5.4102 8.0705 9.7438 H 0 0 0 0 0 0 -5.3101 9.4450 8.6164 H 0 0 0 0 0 0 -7.1458 6.2628 6.0392 H 0 0 0 0 0 0 -5.6799 4.9451 4.5788 H 0 0 0 0 0 0 -2.2326 6.4751 6.7104 H 0 0 0 0 0 0 -3.6943 7.7911 8.1327 H 0 0 0 0 0 0 -0.9287 4.8272 4.9071 H 0 0 0 0 0 0 -1.5731 6.4065 4.5221 H 0 0 0 0 0 0 -0.4055 5.3654 2.5732 H 0 0 0 0 0 0 -2.0741 5.7804 2.2266 H 0 0 0 0 0 0 -3.8338 3.8356 2.2540 H 0 0 0 0 0 0 -3.2445 2.2188 2.5884 H 0 0 0 0 0 0 -2.6716 2.8232 4.9007 H 0 0 0 0 0 0 -4.3348 3.2101 4.5957 H 0 0 0 0 0 0 -0.5322 4.0054 0.7096 H 0 0 0 0 0 0 -2.1899 3.5875 0.3400 H 0 0 0 0 0 0 0.8163 2.0837 -0.3704 H 0 0 0 0 0 0 -0.7262 1.8715 -1.2159 H 0 0 0 0 0 0 1.1060 1.3264 -2.5982 H 0 0 0 0 0 0 2.3324 0.1009 -4.3357 H 0 0 0 0 0 0 2.6698 -2.3563 -4.1492 H 0 0 0 0 0 0 1.7586 -3.5876 -2.1836 H 0 0 0 0 0 0 0.3580 0.8472 1.9223 H 0 0 0 0 0 0 -1.7261 3.7044 2.4265 N 0 3 0 0 0 0 -1.0757 3.1206 2.9476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02639066 > 15_S_26_17_14_16 > 44.9998 > 5.34337e-05 > 1 > 15_S_26_17_14_16 > 15_S_26_17_14_16 > ZINC02639066-894 $$$$ ZINC02639067 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.1463 -3.1508 -0.6498 C 0 0 0 0 0 0 0.1760 -2.1147 -0.7058 O 0 0 0 0 0 0 0.6118 -0.8216 -0.8860 C 0 0 0 0 0 0 -0.3758 0.1779 -0.9584 C 0 0 0 0 0 0 -0.0260 1.5286 -1.1423 C 0 0 0 0 0 0 1.3291 1.9110 -1.2561 C 0 0 0 0 0 0 2.3222 0.9083 -1.1815 C 0 0 0 0 0 0 1.9709 -0.4435 -1.0002 C 0 0 0 0 0 0 1.6683 3.2129 -1.4286 N 0 0 0 0 0 0 0.9267 4.1047 -2.3213 C 0 0 0 0 0 0 0.6436 5.4615 -1.6559 C 0 0 0 0 0 0 2.6156 5.1506 -0.2022 C 0 0 0 0 0 0 2.8889 3.7875 -0.8623 C 0 0 0 0 0 0 1.7301 7.4433 -0.6157 C 0 0 0 0 0 0 3.0284 8.2335 -0.8527 C 0 0 2 0 0 0 3.8007 7.9151 -0.1495 H 0 0 0 0 0 0 2.8494 9.7549 -0.7479 C 0 0 0 0 0 0 4.1573 10.2961 -0.7997 O 0 0 0 0 0 0 4.3125 11.6658 -0.7671 C 0 0 0 0 0 0 3.2452 12.5857 -0.6075 C 0 0 0 0 0 0 3.4987 13.9718 -0.5838 C 0 0 0 0 0 0 4.8145 14.4534 -0.7182 C 0 0 0 0 0 0 5.8789 13.5463 -0.8766 C 0 0 0 0 0 0 5.6275 12.1620 -0.9005 C 0 0 0 0 0 0 6.6567 11.2955 -1.0568 F 0 0 0 0 0 0 3.4418 7.9211 -2.1711 O 0 0 0 0 0 0 1.7208 -3.2101 -1.5753 H 0 0 0 0 0 0 1.8274 -3.0148 0.1913 H 0 0 0 0 0 0 0.6429 -4.1080 -0.5137 H 0 0 0 0 0 0 -1.4159 -0.1005 -0.8688 H 0 0 0 0 0 0 -0.8190 2.2592 -1.1747 H 0 0 0 0 0 0 3.3685 1.1538 -1.2821 H 0 0 0 0 0 0 2.7640 -1.1741 -0.9558 H 0 0 0 0 0 0 1.5218 4.2506 -3.2249 H 0 0 0 0 0 0 -0.0070 3.6552 -2.6620 H 0 0 0 0 0 0 -0.0741 5.3328 -0.8435 H 0 0 0 0 0 0 0.1823 6.1276 -2.3871 H 0 0 0 0 0 0 2.0199 5.0039 0.7008 H 0 0 0 0 0 0 3.5624 5.5907 0.1127 H 0 0 0 0 0 0 3.3209 3.1191 -0.1149 H 0 0 0 0 0 0 3.6331 3.8872 -1.6547 H 0 0 0 0 0 0 0.9251 7.9381 -1.1626 H 0 0 0 0 0 0 1.4394 7.4501 0.4364 H 0 0 0 0 0 0 2.2227 10.1378 -1.5560 H 0 0 0 0 0 0 2.3823 10.0128 0.2042 H 0 0 0 0 0 0 2.2229 12.2594 -0.4990 H 0 0 0 0 0 0 2.6824 14.6703 -0.4615 H 0 0 0 0 0 0 5.0090 15.5168 -0.6999 H 0 0 0 0 0 0 6.8914 13.9082 -0.9807 H 0 0 0 0 0 0 4.1444 8.5292 -2.3961 H 0 0 0 0 0 0 1.8941 6.0610 -1.1276 N 0 3 0 0 0 0 2.5082 6.2084 -1.9254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02639067 > 15_R_26_17_14_16 > 44.9912 > 0.000107197 > 1 > 15_R_26_17_14_16 > 15_R_26_17_14_16 > ZINC02639067-895 $$$$ ZINC02639168 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.4793 12.1746 -4.9723 C 0 0 0 0 0 0 1.2521 11.4066 -4.5113 C 0 0 0 0 0 0 0.0897 12.1243 -4.1646 C 0 0 0 0 0 0 -1.0682 11.4458 -3.7473 C 0 0 0 0 0 0 -1.0731 10.0406 -3.6594 C 0 0 0 0 0 0 0.0953 9.3137 -3.9826 C 0 0 0 0 0 0 1.2550 9.9920 -4.4323 C 0 0 0 0 0 0 2.4952 9.2079 -4.8356 C 0 0 0 0 0 0 0.0935 7.9482 -3.8671 O 0 0 0 0 0 0 0.5141 7.5010 -2.5902 C 0 0 0 0 0 0 0.4093 5.9716 -2.6073 C 0 0 1 0 0 0 0.8986 5.5887 -3.5051 H 0 0 0 0 0 0 0.9959 5.3099 -1.3487 C 0 0 0 0 0 0 1.2186 2.9422 -2.0910 C 0 0 0 0 0 0 0.5409 1.5614 -2.0537 C 0 0 0 0 0 0 0.3231 1.1067 -0.6800 N 0 0 0 0 0 0 -0.3579 2.0690 0.1875 C 0 0 0 0 0 0 0.3275 3.4449 0.1552 C 0 0 0 0 0 0 0.5713 -0.1693 -0.2911 C 0 0 0 0 0 0 0.3787 -1.2482 -1.1857 C 0 0 0 0 0 0 0.6383 -2.5722 -0.7816 C 0 0 0 0 0 0 1.0965 -2.8353 0.5221 C 0 0 0 0 0 0 1.2936 -1.7711 1.4207 C 0 0 0 0 0 0 1.0321 -0.4473 1.0170 C 0 0 0 0 0 0 -0.9625 5.6202 -2.6363 O 0 0 0 0 0 0 -2.3390 9.3260 -3.2260 C 0 0 0 0 0 0 2.6626 11.9981 -6.0324 H 0 0 0 0 0 0 2.3526 13.2485 -4.8310 H 0 0 0 0 0 0 3.3622 11.8706 -4.4099 H 0 0 0 0 0 0 0.0747 13.2033 -4.2279 H 0 0 0 0 0 0 -1.9535 12.0140 -3.4998 H 0 0 0 0 0 0 2.8939 9.5781 -5.7802 H 0 0 0 0 0 0 3.2680 9.3065 -4.0736 H 0 0 0 0 0 0 2.2840 8.1489 -4.9767 H 0 0 0 0 0 0 -0.0926 7.9346 -1.7928 H 0 0 0 0 0 0 1.5476 7.8065 -2.4176 H 0 0 0 0 0 0 0.6664 5.8812 -0.4786 H 0 0 0 0 0 0 2.0869 5.3444 -1.3456 H 0 0 0 0 0 0 2.2487 2.8512 -1.7411 H 0 0 0 0 0 0 1.2657 3.2889 -3.1240 H 0 0 0 0 0 0 1.1658 0.8522 -2.6000 H 0 0 0 0 0 0 -0.4193 1.5911 -2.5722 H 0 0 0 0 0 0 -1.3907 2.1600 -0.1539 H 0 0 0 0 0 0 -0.4256 1.7126 1.2162 H 0 0 0 0 0 0 1.3036 3.3838 0.6402 H 0 0 0 0 0 0 -0.2705 4.1544 0.7296 H 0 0 0 0 0 0 0.0109 -1.0832 -2.1871 H 0 0 0 0 0 0 0.4810 -3.3891 -1.4714 H 0 0 0 0 0 0 1.2953 -3.8519 0.8324 H 0 0 0 0 0 0 1.6488 -1.9722 2.4214 H 0 0 0 0 0 0 1.2108 0.3460 1.7262 H 0 0 0 0 0 0 -1.3747 6.1772 -3.2940 H 0 0 0 0 0 0 -2.2691 9.0264 -2.1808 H 0 0 0 0 0 0 -3.2106 9.9722 -3.3362 H 0 0 0 0 0 0 -2.5077 8.4385 -3.8358 H 0 0 0 0 0 0 0.4926 3.9194 -1.2410 N 0 3 0 0 0 0 -0.4418 4.0067 -1.6339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 56 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02639168 > 11_R_25_10_13_12 > 37.3681 > 0.000101536 > 1 > 11_R_25_10_13_12 > 11_R_25_10_13_12 > ZINC02639168-896 $$$$ ZINC02639169 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -3.7828 8.1671 1.5029 C 0 0 0 0 0 0 -2.6142 7.4279 2.1325 C 0 0 0 0 0 0 -1.6108 8.1715 2.7857 C 0 0 0 0 0 0 -0.5222 7.5207 3.3912 C 0 0 0 0 0 0 -0.4180 6.1177 3.3385 C 0 0 0 0 0 0 -1.4067 5.3649 2.6661 C 0 0 0 0 0 0 -2.5219 6.0149 2.0806 C 0 0 0 0 0 0 -3.6202 5.2040 1.4080 C 0 0 0 0 0 0 -1.2771 4.0023 2.5982 O 0 0 0 0 0 0 -0.6560 3.5633 1.4027 C 0 0 0 0 0 0 -0.5135 2.0412 1.5189 C 0 0 2 0 0 0 -0.0674 1.7960 2.4848 H 0 0 0 0 0 0 0.3046 1.4205 0.3737 C 0 0 0 0 0 0 0.8308 -0.8313 1.3009 C 0 0 0 0 0 0 0.3789 -2.3003 1.2981 C 0 0 0 0 0 0 0.4017 -2.8664 -0.0513 N 0 0 0 0 0 0 -0.3183 -2.0872 -1.0593 C 0 0 0 0 0 0 0.1129 -0.6098 -1.0501 C 0 0 0 0 0 0 0.8968 -4.1031 -0.3094 C 0 0 0 0 0 0 0.2319 -4.9763 -1.2021 C 0 0 0 0 0 0 0.7476 -6.2591 -1.4706 C 0 0 0 0 0 0 1.9367 -6.6855 -0.8519 C 0 0 0 0 0 0 2.6084 -5.8262 0.0365 C 0 0 0 0 0 0 2.0915 -4.5441 0.3063 C 0 0 0 0 0 0 -1.8048 1.4643 1.4408 O 0 0 0 0 0 0 0.7554 5.4307 4.0105 C 0 0 0 0 0 0 -4.7000 7.9736 2.0597 H 0 0 0 0 0 0 -3.6165 9.2449 1.5002 H 0 0 0 0 0 0 -3.9294 7.8543 0.4690 H 0 0 0 0 0 0 -1.6756 9.2493 2.8370 H 0 0 0 0 0 0 0.2294 8.1080 3.8991 H 0 0 0 0 0 0 -4.6042 5.5580 1.7156 H 0 0 0 0 0 0 -3.5454 5.2939 0.3245 H 0 0 0 0 0 0 -3.5700 4.1484 1.6697 H 0 0 0 0 0 0 0.3278 4.0267 1.3080 H 0 0 0 0 0 0 -1.2368 3.8457 0.5226 H 0 0 0 0 0 0 1.3694 1.6392 0.4734 H 0 0 0 0 0 0 -0.0184 1.8791 -0.5630 H 0 0 0 0 0 0 1.8934 -0.7735 1.0580 H 0 0 0 0 0 0 0.7124 -0.4236 2.3055 H 0 0 0 0 0 0 -0.6407 -2.3769 1.6808 H 0 0 0 0 0 0 0.9908 -2.8781 1.9918 H 0 0 0 0 0 0 -1.3902 -2.1747 -0.8722 H 0 0 0 0 0 0 -0.1447 -2.4939 -2.0576 H 0 0 0 0 0 0 -0.5300 -0.0463 -1.7285 H 0 0 0 0 0 0 1.1317 -0.5228 -1.4324 H 0 0 0 0 0 0 -0.6920 -4.6874 -1.6800 H 0 0 0 0 0 0 0.2274 -6.9200 -2.1493 H 0 0 0 0 0 0 2.3322 -7.6707 -1.0579 H 0 0 0 0 0 0 3.5238 -6.1519 0.5095 H 0 0 0 0 0 0 2.6416 -3.9046 0.9791 H 0 0 0 0 0 0 -2.3694 1.9735 2.0194 H 0 0 0 0 0 0 1.5089 5.1583 3.2725 H 0 0 0 0 0 0 1.2217 6.0843 4.7486 H 0 0 0 0 0 0 0.4284 4.5286 4.5278 H 0 0 0 0 0 0 0.0493 -0.0390 0.3183 N 0 3 0 0 0 0 -0.9231 -0.0901 0.6127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 56 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02639169 > 11_S_25_10_13_12 > 37.3781 > 0.000106495 > 1 > 11_S_25_10_13_12 > 11_S_25_10_13_12 > ZINC02639169-897 $$$$ ZINC02642856 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 3.0428 9.8056 3.0590 C 0 0 0 0 0 0 2.3280 8.6482 3.7967 C 0 0 0 0 0 0 1.0294 9.1738 4.4490 C 0 0 0 0 0 0 1.9711 7.5081 2.8007 C 0 0 0 0 0 0 1.1564 8.0056 1.6904 N 0 0 1 0 0 0 1.7988 8.0821 0.0996 S 0 0 0 0 0 0 3.2153 8.4547 0.2304 O 0 0 0 0 0 0 0.8588 8.8967 -0.6787 O 0 0 0 0 0 0 1.6783 6.3837 -0.4508 C 0 0 0 0 0 0 2.8298 5.5736 -0.4929 C 0 0 0 0 0 0 2.7210 4.2300 -0.9041 C 0 0 0 0 0 0 1.4639 3.7033 -1.2703 C 0 0 0 0 0 0 1.3508 2.3595 -1.6823 C 0 0 0 0 0 0 0.0962 1.8373 -2.0525 C 0 0 0 0 0 0 -1.0491 2.6558 -2.0139 C 0 0 0 0 0 0 -0.9439 3.9992 -1.6042 C 0 0 0 0 0 0 0.3092 4.5272 -1.2303 C 0 0 0 0 0 0 0.4205 5.8712 -0.8198 C 0 0 0 0 0 0 3.2721 8.0573 4.8768 C 0 0 0 0 0 0 3.2204 8.8306 7.2365 C 0 0 0 0 0 0 5.1825 9.3231 5.8305 C 0 0 0 0 0 0 2.4171 10.2252 2.2690 H 0 0 0 0 0 0 3.2935 10.6408 3.7115 H 0 0 0 0 0 0 3.9634 9.4684 2.5803 H 0 0 0 0 0 0 0.4963 8.3843 4.9807 H 0 0 0 0 0 0 1.2100 9.9862 5.1523 H 0 0 0 0 0 0 0.3429 9.5698 3.6983 H 0 0 0 0 0 0 1.4248 6.7059 3.2997 H 0 0 0 0 0 0 2.8771 7.0510 2.3969 H 0 0 0 0 0 0 0.1680 7.7558 1.6926 H 0 0 0 0 0 0 3.7895 5.9866 -0.2188 H 0 0 0 0 0 0 3.6042 3.6083 -0.9440 H 0 0 0 0 0 0 2.2228 1.7226 -1.7219 H 0 0 0 0 0 0 0.0127 0.8080 -2.3716 H 0 0 0 0 0 0 -2.0093 2.2531 -2.3041 H 0 0 0 0 0 0 -1.8294 4.6183 -1.5849 H 0 0 0 0 0 0 -0.4451 6.5172 -0.7936 H 0 0 0 0 0 0 2.7744 7.2293 5.3864 H 0 0 0 0 0 0 4.1391 7.6062 4.3885 H 0 0 0 0 0 0 3.6444 7.9146 7.6518 H 0 0 0 0 0 0 3.4820 9.6547 7.9024 H 0 0 0 0 0 0 2.1333 8.7355 7.2480 H 0 0 0 0 0 0 5.5136 9.5884 4.8248 H 0 0 0 0 0 0 5.4564 10.1479 6.4905 H 0 0 0 0 0 0 5.7389 8.4390 6.1472 H 0 0 0 0 0 0 3.7192 9.0807 5.8622 N 0 3 0 0 0 0 3.2871 9.9424 5.5529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 46 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 46 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02642856 > 20.799 > 6.1472e-05 > 1 > 5_S_6_4_30 > 5_S_6_4_30 > ZINC02642856-898 $$$$ ZINC02651799 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.1153 0.9073 4.9898 C 0 0 0 0 0 0 -4.7422 0.6964 3.7337 O 0 0 0 0 0 0 -3.9656 0.6872 2.5946 C 0 0 0 0 0 0 -2.5636 0.8889 2.5990 C 0 0 0 0 0 0 -1.8290 0.8665 1.3971 C 0 0 0 0 0 0 -2.4945 0.6442 0.1694 C 0 0 0 0 0 0 -3.8898 0.4450 0.1626 C 0 0 0 0 0 0 -4.6326 0.4649 1.3687 C 0 0 0 0 0 0 -5.9971 0.2759 1.4280 O 0 0 0 0 0 0 -6.7143 0.0483 0.2245 C 0 0 0 0 0 0 -1.7300 0.5925 -1.1475 C 0 0 0 0 0 0 0.3627 0.6468 0.1464 C 0 0 0 0 0 0 -0.3322 1.1199 1.4300 C 0 0 0 0 0 0 0.4046 1.0957 -2.3054 C 0 0 0 0 0 0 1.3263 2.3225 -2.4093 C 0 0 1 0 0 0 2.1392 2.2525 -1.6838 H 0 0 0 0 0 0 1.9411 2.4443 -3.7900 C 0 0 0 0 0 0 1.2165 3.0362 -4.8495 C 0 0 0 0 0 0 1.7910 3.1377 -6.1311 C 0 0 0 0 0 0 3.0907 2.6491 -6.3614 C 0 0 0 0 0 0 3.8172 2.0594 -5.3100 C 0 0 0 0 0 0 3.2448 1.9566 -4.0273 C 0 0 0 0 0 0 0.5383 3.4428 -2.0563 O 0 0 0 0 0 0 -3.3835 0.1281 5.2069 H 0 0 0 0 0 0 -3.6321 1.8840 5.0359 H 0 0 0 0 0 0 -4.8699 0.8770 5.7759 H 0 0 0 0 0 0 -2.0364 1.0684 3.5239 H 0 0 0 0 0 0 -4.3842 0.2712 -0.7810 H 0 0 0 0 0 0 -6.3776 -0.8609 -0.2752 H 0 0 0 0 0 0 -7.7718 -0.0776 0.4570 H 0 0 0 0 0 0 -6.6268 0.8939 -0.4587 H 0 0 0 0 0 0 -2.2940 1.1402 -1.9051 H 0 0 0 0 0 0 -1.6774 -0.4483 -1.4729 H 0 0 0 0 0 0 0.3880 -0.4444 0.1129 H 0 0 0 0 0 0 1.3993 0.9856 0.1559 H 0 0 0 0 0 0 0.1048 0.6184 2.2957 H 0 0 0 0 0 0 -0.1711 2.1893 1.5777 H 0 0 0 0 0 0 0.9633 0.1620 -2.3927 H 0 0 0 0 0 0 -0.2888 1.1196 -3.1487 H 0 0 0 0 0 0 0.2176 3.4183 -4.6920 H 0 0 0 0 0 0 1.2378 3.5931 -6.9410 H 0 0 0 0 0 0 3.5324 2.7299 -7.3453 H 0 0 0 0 0 0 4.8171 1.6892 -5.4913 H 0 0 0 0 0 0 3.8225 1.5038 -3.2339 H 0 0 0 0 0 0 1.0245 4.2271 -2.2959 H 0 0 0 0 0 0 -0.3635 1.1599 -1.0401 N 0 3 1 0 0 0 -0.4759 2.1645 -0.9212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 46 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02651799 > 15_R_23_14_17_16 > 46_R_14_11_12_47 > 27.4348 > 5.63466e-05 > 1 > 15_R_23_14_17_16 > 46_R_14_11_12_47 > 15_R_23_14_17_16 > 46_R_14_11_12_47 > ZINC02651799-899 $$$$ ZINC02651801 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.5052 -0.2619 4.8726 C 0 0 0 0 0 0 -0.4929 0.7477 4.8763 O 0 0 0 0 0 0 -0.8721 1.3139 3.6778 C 0 0 0 0 0 0 -0.3107 0.9551 2.4279 C 0 0 0 0 0 0 -0.7447 1.5741 1.2392 C 0 0 0 0 0 0 -1.7489 2.5679 1.2891 C 0 0 0 0 0 0 -2.3082 2.9275 2.5320 C 0 0 0 0 0 0 -1.8765 2.3066 3.7300 C 0 0 0 0 0 0 -2.3841 2.6134 4.9746 O 0 0 0 0 0 0 -3.4030 3.5958 5.0809 C 0 0 0 0 0 0 -2.2576 3.2426 0.0216 C 0 0 0 0 0 0 -0.9445 1.6244 -1.2872 C 0 0 0 0 0 0 -0.0991 1.1935 -0.0812 C 0 0 0 0 0 0 -1.8392 3.6647 -2.3951 C 0 0 0 0 0 0 -1.5279 5.1712 -2.3809 C 0 0 2 0 0 0 -2.1600 5.6866 -1.6551 H 0 0 0 0 0 0 -1.7668 5.8043 -3.7379 C 0 0 0 0 0 0 -0.7864 5.7204 -4.7525 C 0 0 0 0 0 0 -1.0191 6.3033 -6.0131 C 0 0 0 0 0 0 -2.2311 6.9723 -6.2670 C 0 0 0 0 0 0 -3.2108 7.0597 -5.2602 C 0 0 0 0 0 0 -2.9804 6.4775 -3.9987 C 0 0 0 0 0 0 -0.1887 5.2951 -1.9435 O 0 0 0 0 0 0 0.1952 -1.1281 4.2866 H 0 0 0 0 0 0 1.4541 0.1161 4.4899 H 0 0 0 0 0 0 0.6752 -0.6008 5.8946 H 0 0 0 0 0 0 0.4634 0.2049 2.3671 H 0 0 0 0 0 0 -3.0783 3.6833 2.5558 H 0 0 0 0 0 0 -3.6851 3.7061 6.1281 H 0 0 0 0 0 0 -3.0577 4.5689 4.7298 H 0 0 0 0 0 0 -4.2975 3.3048 4.5289 H 0 0 0 0 0 0 -2.3802 4.3082 0.2201 H 0 0 0 0 0 0 -3.2475 2.8401 -0.2012 H 0 0 0 0 0 0 -0.3606 1.4733 -2.1968 H 0 0 0 0 0 0 -1.8327 0.9951 -1.3719 H 0 0 0 0 0 0 0.0663 0.1147 -0.1104 H 0 0 0 0 0 0 0.8876 1.6584 -0.1237 H 0 0 0 0 0 0 -1.3157 3.2217 -3.2445 H 0 0 0 0 0 0 -2.9018 3.4750 -2.5574 H 0 0 0 0 0 0 0.1512 5.2118 -4.5760 H 0 0 0 0 0 0 -0.2677 6.2415 -6.7883 H 0 0 0 0 0 0 -2.4080 7.4222 -7.2344 H 0 0 0 0 0 0 -4.1386 7.5785 -5.4592 H 0 0 0 0 0 0 -3.7451 6.5606 -3.2395 H 0 0 0 0 0 0 0.0868 6.1942 -2.1006 H 0 0 0 0 0 0 -1.3543 3.0419 -1.1398 N 0 3 1 0 0 0 -0.5117 3.5817 -0.9552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 46 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02651801 > 15_S_23_14_17_16 > 46_R_14_11_12_47 > 27.4761 > 5.66013e-05 > 1 > 15_S_23_14_17_16 > 46_R_14_11_12_47 > 15_S_23_14_17_16 > 46_R_14_11_12_47 > ZINC02651801-900 $$$$ ZINC02653747 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.5525 3.5783 11.1219 C 0 0 0 0 0 0 -0.9368 4.4840 10.0614 C 0 0 0 0 0 0 -0.6393 5.6372 10.3650 O 0 0 0 0 0 0 -0.7248 3.9190 8.6960 C 0 0 0 0 0 0 -0.1812 4.7445 7.6875 C 0 0 0 0 0 0 0.0323 4.2487 6.3871 C 0 0 0 0 0 0 -0.2898 2.9120 6.0633 C 0 0 0 0 0 0 -0.8308 2.0844 7.0733 C 0 0 0 0 0 0 -1.0482 2.5804 8.3744 C 0 0 0 0 0 0 -0.0798 2.4334 4.8116 N 0 0 0 0 0 0 0.3296 1.0522 4.5559 C 0 0 0 0 0 0 1.4921 0.9863 3.5485 C 0 0 0 0 0 0 0.8105 3.1715 2.6195 C 0 0 0 0 0 0 -0.3630 3.2205 3.6110 C 0 0 0 0 0 0 2.2050 1.6246 1.2519 C 0 0 0 0 0 0 1.5189 1.7218 -0.1217 C 0 0 1 0 0 0 1.2400 2.7556 -0.3355 H 0 0 0 0 0 0 2.3814 1.1847 -1.2720 C 0 0 0 0 0 0 1.7083 1.5371 -2.4691 O 0 0 0 0 0 0 2.2779 1.1753 -3.6704 C 0 0 0 0 0 0 3.4952 0.4584 -3.7951 C 0 0 0 0 0 0 4.0015 0.1314 -5.0686 C 0 0 0 0 0 0 3.3022 0.5141 -6.2281 C 0 0 0 0 0 0 2.0940 1.2256 -6.1132 C 0 0 0 0 0 0 1.5880 1.5524 -4.8405 C 0 0 0 0 0 0 0.3475 0.9302 -0.0314 O 0 0 0 0 0 0 -0.9141 2.7143 11.3027 H 0 0 0 0 0 0 -1.6638 4.1236 12.0592 H 0 0 0 0 0 0 -2.5378 3.2369 10.8063 H 0 0 0 0 0 0 0.0773 5.7708 7.9121 H 0 0 0 0 0 0 0.4645 4.9132 5.6548 H 0 0 0 0 0 0 -1.1075 1.0621 6.8627 H 0 0 0 0 0 0 -1.4698 1.9160 9.1144 H 0 0 0 0 0 0 -0.5313 0.4925 4.1851 H 0 0 0 0 0 0 0.6413 0.5622 5.4803 H 0 0 0 0 0 0 1.6877 -0.0574 3.2968 H 0 0 0 0 0 0 2.4003 1.3771 4.0113 H 0 0 0 0 0 0 1.6673 3.7028 3.0382 H 0 0 0 0 0 0 0.5279 3.6956 1.7058 H 0 0 0 0 0 0 -1.2626 2.8158 3.1434 H 0 0 0 0 0 0 -0.6056 4.2564 3.8518 H 0 0 0 0 0 0 2.6761 0.6427 1.3289 H 0 0 0 0 0 0 3.0047 2.3601 1.3569 H 0 0 0 0 0 0 3.3644 1.6589 -1.2528 H 0 0 0 0 0 0 2.5184 0.1045 -1.1913 H 0 0 0 0 0 0 4.0651 0.1441 -2.9350 H 0 0 0 0 0 0 4.9294 -0.4153 -5.1589 H 0 0 0 0 0 0 3.6917 0.2626 -7.2048 H 0 0 0 0 0 0 1.5551 1.5209 -7.0023 H 0 0 0 0 0 0 0.6596 2.0995 -4.7650 H 0 0 0 0 0 0 0.0222 0.8090 -0.9217 H 0 0 0 0 0 0 1.1888 1.7666 2.3225 N 0 3 0 0 0 0 0.3753 1.3323 1.8928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 52 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02653747 > 16_S_26_18_15_17 > 47.3328 > 0.000105825 > 1 > 16_S_26_18_15_17 > 16_S_26_18_15_17 > ZINC02653747-901 $$$$ ZINC02653748 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.3040 -1.7188 8.5063 C 0 0 0 0 0 0 6.1375 -0.7470 8.3685 C 0 0 0 0 0 0 5.8049 -0.0762 9.3431 O 0 0 0 0 0 0 5.4527 -0.6590 7.0450 C 0 0 0 0 0 0 4.3511 0.2122 6.8979 C 0 0 0 0 0 0 3.6781 0.3222 5.6661 C 0 0 0 0 0 0 4.0928 -0.4350 4.5480 C 0 0 0 0 0 0 5.1975 -1.3046 4.6938 C 0 0 0 0 0 0 5.8698 -1.4181 5.9272 C 0 0 0 0 0 0 3.4472 -0.3254 3.3602 N 0 0 0 0 0 0 4.1411 -0.4195 2.0757 C 0 0 0 0 0 0 3.7164 0.7138 1.1248 C 0 0 0 0 0 0 1.5664 0.9162 2.3246 C 0 0 0 0 0 0 1.9904 -0.2252 3.2633 C 0 0 0 0 0 0 1.7595 1.7635 -0.0063 C 0 0 0 0 0 0 1.8351 1.1259 -1.4044 C 0 0 2 0 0 0 2.8714 1.0767 -1.7447 H 0 0 0 0 0 0 0.9944 1.8634 -2.4556 C 0 0 0 0 0 0 1.3361 1.2920 -3.7074 O 0 0 0 0 0 0 0.7210 1.7812 -4.8392 C 0 0 0 0 0 0 -0.2470 2.8176 -4.8393 C 0 0 0 0 0 0 -0.8237 3.2529 -6.0488 C 0 0 0 0 0 0 -0.4429 2.6619 -7.2677 C 0 0 0 0 0 0 0.5168 1.6333 -7.2764 C 0 0 0 0 0 0 1.0930 1.1981 -6.0676 C 0 0 0 0 0 0 1.3257 -0.1885 -1.2640 O 0 0 0 0 0 0 8.1089 -1.4476 7.8240 H 0 0 0 0 0 0 7.6942 -1.6915 9.5238 H 0 0 0 0 0 0 6.9796 -2.7366 8.2920 H 0 0 0 0 0 0 4.0171 0.8056 7.7387 H 0 0 0 0 0 0 2.8516 1.0128 5.5986 H 0 0 0 0 0 0 5.5349 -1.9145 3.8691 H 0 0 0 0 0 0 6.7050 -2.0996 5.9970 H 0 0 0 0 0 0 3.9298 -1.3936 1.6306 H 0 0 0 0 0 0 5.2228 -0.3713 2.2145 H 0 0 0 0 0 0 4.1734 0.5507 0.1481 H 0 0 0 0 0 0 4.1011 1.6646 1.4985 H 0 0 0 0 0 0 1.8166 1.8785 2.7752 H 0 0 0 0 0 0 0.4821 0.8931 2.2023 H 0 0 0 0 0 0 1.6093 -1.1767 2.8877 H 0 0 0 0 0 0 1.5256 -0.0961 4.2417 H 0 0 0 0 0 0 2.3174 2.7005 0.0409 H 0 0 0 0 0 0 0.7167 2.0141 0.1980 H 0 0 0 0 0 0 -0.0729 1.7651 -2.2470 H 0 0 0 0 0 0 1.2486 2.9250 -2.4573 H 0 0 0 0 0 0 -0.5699 3.2995 -3.9299 H 0 0 0 0 0 0 -1.5613 4.0428 -6.0442 H 0 0 0 0 0 0 -0.8862 2.9967 -8.1953 H 0 0 0 0 0 0 0.8111 1.1778 -8.2113 H 0 0 0 0 0 0 1.8293 0.4079 -6.0870 H 0 0 0 0 0 0 1.1678 -0.5233 -2.1450 H 0 0 0 0 0 0 2.2377 0.7917 1.0067 N 0 3 0 0 0 0 1.9325 -0.0917 0.6049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 52 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02653748 > 16_R_26_18_15_17 > 47.3434 > 9.50852e-05 > 1 > 16_R_26_18_15_17 > 16_R_26_18_15_17 > ZINC02653748-902 $$$$ ZINC02655331 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3388 2.1745 -7.3529 C 0 0 0 0 0 0 0.6325 1.1615 -7.2556 C 0 0 0 0 0 0 1.1976 0.8461 -6.0051 C 0 0 0 0 0 0 0.8029 1.5345 -4.8400 C 0 0 0 0 0 0 -0.1768 2.5545 -4.9469 C 0 0 0 0 0 0 -0.7423 2.8699 -6.1981 C 0 0 0 0 0 0 1.4085 1.1589 -3.6608 O 0 0 0 0 0 0 1.0442 1.8383 -2.4709 C 0 0 0 0 0 0 1.8786 1.2107 -1.3459 C 0 0 1 0 0 0 2.9191 1.1392 -1.6689 H 0 0 0 0 0 0 1.7816 1.9766 -0.0150 C 0 0 0 0 0 0 1.5786 1.3617 2.3861 C 0 0 0 0 0 0 1.9842 0.3122 3.4339 C 0 0 0 0 0 0 3.4376 0.1646 3.5393 N 0 0 0 0 0 0 4.1435 -0.0058 2.2679 C 0 0 0 0 0 0 3.7321 1.0539 1.2322 C 0 0 0 0 0 0 4.0443 -0.1188 4.7237 C 0 0 0 0 0 0 5.3216 0.4233 4.9994 C 0 0 0 0 0 0 5.9745 0.1510 6.2174 C 0 0 0 0 0 0 5.3593 -0.6707 7.1790 C 0 0 0 0 0 0 4.0900 -1.2191 6.9190 C 0 0 0 0 0 0 3.4340 -0.9491 5.7031 C 0 0 0 0 0 0 2.2214 -1.5131 5.4794 F 0 0 0 0 0 0 1.3786 -0.0890 -1.0877 O 0 0 0 0 0 0 -0.7736 2.4173 -8.3126 H 0 0 0 0 0 0 0.9441 0.6259 -8.1411 H 0 0 0 0 0 0 1.9429 0.0666 -5.9429 H 0 0 0 0 0 0 -0.5171 3.1133 -4.0895 H 0 0 0 0 0 0 -1.4889 3.6475 -6.2749 H 0 0 0 0 0 0 -0.0247 1.7471 -2.2671 H 0 0 0 0 0 0 1.2869 2.8982 -2.5673 H 0 0 0 0 0 0 2.3308 2.9192 -0.0506 H 0 0 0 0 0 0 0.7342 2.2351 0.1532 H 0 0 0 0 0 0 1.8359 2.3599 2.7450 H 0 0 0 0 0 0 0.4946 1.3383 2.2615 H 0 0 0 0 0 0 1.5497 -0.6580 3.1840 H 0 0 0 0 0 0 1.5624 0.5985 4.3999 H 0 0 0 0 0 0 3.9179 -1.0040 1.8874 H 0 0 0 0 0 0 5.2258 0.0168 2.4036 H 0 0 0 0 0 0 4.2019 0.8186 0.2765 H 0 0 0 0 0 0 4.1087 2.0319 1.5377 H 0 0 0 0 0 0 5.8119 1.0711 4.2889 H 0 0 0 0 0 0 6.9485 0.5759 6.4171 H 0 0 0 0 0 0 5.8591 -0.8816 8.1144 H 0 0 0 0 0 0 3.6151 -1.8552 7.6516 H 0 0 0 0 0 0 1.2349 -0.5084 -1.9341 H 0 0 0 0 0 0 2.2559 1.1104 1.0914 N 0 3 0 0 0 0 1.9576 0.1894 0.7781 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02655331 > 9_R_24_8_11_10 > 53.5311 > 6.11552e-05 > 1 > 9_R_24_8_11_10 > 9_R_24_8_11_10 > ZINC02655331-903 $$$$ ZINC02655332 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1723 1.4810 -0.3781 C 0 0 0 0 0 0 0.9759 2.2932 -0.3355 C 0 0 0 0 0 0 2.2507 1.7115 -0.1890 C 0 0 0 0 0 0 2.3881 0.3039 -0.0834 C 0 0 0 0 0 0 1.2293 -0.4976 -0.1276 C 0 0 0 0 0 0 -0.0447 0.0839 -0.2739 C 0 0 0 0 0 0 3.5916 -0.3511 0.0614 O 0 0 0 0 0 0 4.7770 0.4245 0.1219 C 0 0 0 0 0 0 5.9331 -0.5711 0.2891 C 0 0 2 0 0 0 5.6784 -1.2881 1.0721 H 0 0 0 0 0 0 7.2801 0.1048 0.5980 C 0 0 0 0 0 0 8.6246 -1.8060 1.4604 C 0 0 0 0 0 0 9.6447 -2.8807 1.0523 C 0 0 0 0 0 0 10.8670 -2.2997 0.4924 N 0 0 0 0 0 0 10.6615 -1.2938 -0.5516 C 0 0 0 0 0 0 9.6351 -0.2261 -0.1355 C 0 0 0 0 0 0 12.0855 -2.8741 0.6845 C 0 0 0 0 0 0 13.2304 -2.0530 0.8111 C 0 0 0 0 0 0 14.5052 -2.6169 1.0133 C 0 0 0 0 0 0 14.6544 -4.0134 1.0902 C 0 0 0 0 0 0 13.5257 -4.8438 0.9642 C 0 0 0 0 0 0 12.2499 -4.2841 0.7622 C 0 0 0 0 0 0 11.1890 -5.1171 0.6238 F 0 0 0 0 0 0 6.1135 -1.2596 -0.9355 O 0 0 0 0 0 0 -1.1501 1.9285 -0.4907 H 0 0 0 0 0 0 0.8759 3.3663 -0.4161 H 0 0 0 0 0 0 3.1020 2.3732 -0.1619 H 0 0 0 0 0 0 1.3146 -1.5716 -0.0480 H 0 0 0 0 0 0 -0.9251 -0.5423 -0.3062 H 0 0 0 0 0 0 4.9061 1.0318 -0.7763 H 0 0 0 0 0 0 4.7327 1.0915 0.9849 H 0 0 0 0 0 0 7.3906 0.9639 -0.0666 H 0 0 0 0 0 0 7.3114 0.4958 1.6166 H 0 0 0 0 0 0 8.9949 -1.2622 2.3315 H 0 0 0 0 0 0 7.6967 -2.2926 1.7631 H 0 0 0 0 0 0 9.2065 -3.5572 0.3155 H 0 0 0 0 0 0 9.8824 -3.4902 1.9269 H 0 0 0 0 0 0 10.3176 -1.8079 -1.4514 H 0 0 0 0 0 0 11.5979 -0.8098 -0.8328 H 0 0 0 0 0 0 9.4304 0.4219 -0.9894 H 0 0 0 0 0 0 10.0546 0.4049 0.6502 H 0 0 0 0 0 0 13.1460 -0.9777 0.7736 H 0 0 0 0 0 0 15.3712 -1.9773 1.1132 H 0 0 0 0 0 0 15.6323 -4.4484 1.2445 H 0 0 0 0 0 0 13.6350 -5.9171 1.0170 H 0 0 0 0 0 0 5.2462 -1.5155 -1.2443 H 0 0 0 0 0 0 8.3822 -0.8554 0.3478 N 0 3 0 0 0 0 8.0101 -1.4020 -0.4256 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02655332 > 9_S_24_8_11_10 > 53.4969 > 5.50152e-05 > 1 > 9_S_24_8_11_10 > 9_S_24_8_11_10 > ZINC02655332-904 $$$$ ZINC02657933 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.5042 4.6581 3.2665 C 0 0 0 0 0 0 -2.4885 5.5498 2.1230 C 0 0 0 0 0 0 -4.6424 5.3581 0.8322 C 0 0 1 0 0 0 -4.0266 5.8698 0.0896 H 0 0 0 0 0 0 -4.8617 3.9088 0.3049 C 0 0 0 0 0 0 -3.6672 3.2848 -0.2632 N 0 0 0 0 0 0 -2.8504 2.4495 0.3883 C 0 0 0 0 0 0 -2.9730 2.2374 1.5933 O 0 0 0 0 0 0 -1.8043 1.7514 -0.4380 C 0 0 0 0 0 0 -1.2480 2.4055 -1.5649 C 0 0 0 0 0 0 -0.2667 1.7760 -2.3564 C 0 0 0 0 0 0 0.2729 2.4342 -3.4816 C 0 0 0 0 0 0 1.2517 1.7978 -4.2698 C 0 0 0 0 0 0 1.6946 0.5034 -3.9360 C 0 0 0 0 0 0 1.1605 -0.1570 -2.8127 C 0 0 0 0 0 0 0.1806 0.4764 -2.0209 C 0 0 0 0 0 0 -0.3527 -0.1745 -0.8925 C 0 0 0 0 0 0 -1.3293 0.4545 -0.0965 C 0 0 0 0 0 0 -1.7871 -0.2287 0.9958 O 0 0 0 0 0 0 -5.9361 6.1647 0.8868 C 0 0 0 0 0 0 -7.1680 5.5773 1.2598 C 0 0 0 0 0 0 -8.3417 6.3537 1.3220 C 0 0 0 0 0 0 -8.3062 7.7345 1.0126 C 0 0 0 0 0 0 -7.0788 8.3139 0.6408 C 0 0 0 0 0 0 -5.9041 7.5419 0.5759 C 0 0 0 0 0 0 -9.3997 8.5689 1.0496 O 0 0 0 0 0 0 -10.6666 8.0098 1.3677 C 0 0 0 0 0 0 -4.2877 3.6000 3.1385 H 0 0 0 0 0 0 -4.0668 4.9616 4.2188 H 0 0 0 0 0 0 -5.5837 4.7677 3.3684 H 0 0 0 0 0 0 -2.1336 6.2451 1.3610 H 0 0 0 0 0 0 -2.0975 5.8989 3.0800 H 0 0 0 0 0 0 -2.0369 4.5799 1.9305 H 0 0 0 0 0 0 -5.5711 3.9506 -0.5237 H 0 0 0 0 0 0 -5.3319 3.2595 1.0454 H 0 0 0 0 0 0 -3.5473 3.3207 -1.2670 H 0 0 0 0 0 0 -1.5614 3.4020 -1.8352 H 0 0 0 0 0 0 -0.0566 3.4265 -3.7519 H 0 0 0 0 0 0 1.6644 2.3009 -5.1327 H 0 0 0 0 0 0 2.4454 0.0156 -4.5416 H 0 0 0 0 0 0 1.5077 -1.1497 -2.5633 H 0 0 0 0 0 0 -0.0081 -1.1639 -0.6265 H 0 0 0 0 0 0 -2.3013 0.3080 1.5867 H 0 0 0 0 0 0 -7.2434 4.5273 1.5037 H 0 0 0 0 0 0 -9.2633 5.8685 1.6090 H 0 0 0 0 0 0 -7.0482 9.3673 0.3975 H 0 0 0 0 0 0 -4.9870 8.0295 0.2757 H 0 0 0 0 0 0 -10.9547 7.2391 0.6514 H 0 0 0 0 0 0 -10.6765 7.5904 2.3746 H 0 0 0 0 0 0 -11.4245 8.7924 1.3306 H 0 0 0 0 0 0 -3.9714 5.4976 2.1617 N 0 3 0 0 0 0 -4.2360 6.4370 2.4277 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 51 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 3 51 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02657933 > 3_R_51_5_20_4 > 41.2631 > 5.82087e-05 > 1 > 3_R_51_5_20_4 > 3_R_51_5_20_4 > ZINC02657933-905 $$$$ ZINC02657934 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.5869 0.1121 -1.2036 C 0 0 0 0 0 0 -0.4631 -0.7920 -2.0607 C 0 0 0 0 0 0 -0.4407 0.5265 0.0562 C 0 0 2 0 0 0 0.6029 0.2067 0.0167 H 0 0 0 0 0 0 -0.8542 0.3562 1.5451 C 0 0 0 0 0 0 -0.4666 -0.9250 2.1360 N 0 0 0 0 0 0 -0.9020 -2.1473 1.8241 C 0 0 0 0 0 0 -1.6541 -2.3216 0.8628 O 0 0 0 0 0 0 -0.4587 -3.2856 2.7097 C 0 0 0 0 0 0 -1.2036 -4.4869 2.6614 C 0 0 0 0 0 0 -0.8453 -5.6014 3.4435 C 0 0 0 0 0 0 -1.6043 -6.7884 3.3826 C 0 0 0 0 0 0 -1.2405 -7.8997 4.1677 C 0 0 0 0 0 0 -0.1181 -7.8275 5.0150 C 0 0 0 0 0 0 0.6428 -6.6440 5.0788 C 0 0 0 0 0 0 0.2817 -5.5289 4.2940 C 0 0 0 0 0 0 1.0363 -4.3420 4.3507 C 0 0 0 0 0 0 0.6802 -3.2230 3.5684 C 0 0 0 0 0 0 1.4630 -2.1030 3.6792 O 0 0 0 0 0 0 -0.4512 1.9843 -0.4081 C 0 0 0 0 0 0 -1.4507 2.8925 0.0144 C 0 0 0 0 0 0 -1.4430 4.2270 -0.4364 C 0 0 0 0 0 0 -0.4322 4.6813 -1.3172 C 0 0 0 0 0 0 0.5637 3.7764 -1.7292 C 0 0 0 0 0 0 0.5603 2.4429 -1.2800 C 0 0 0 0 0 0 -0.3477 5.9635 -1.8099 O 0 0 0 0 0 0 -1.3072 6.9181 -1.3781 C 0 0 0 0 0 0 -2.5649 0.9840 -1.8595 H 0 0 0 0 0 0 -3.1413 -0.6746 -1.7175 H 0 0 0 0 0 0 -3.1545 0.3687 -0.3089 H 0 0 0 0 0 0 0.4880 -1.2484 -1.7822 H 0 0 0 0 0 0 -1.0258 -1.5396 -2.6219 H 0 0 0 0 0 0 -0.2591 0.0462 -2.7287 H 0 0 0 0 0 0 -0.3540 1.1228 2.1396 H 0 0 0 0 0 0 -1.9233 0.5125 1.6932 H 0 0 0 0 0 0 0.2000 -0.9273 2.9085 H 0 0 0 0 0 0 -2.0672 -4.5576 2.0152 H 0 0 0 0 0 0 -2.4681 -6.8558 2.7370 H 0 0 0 0 0 0 -1.8231 -8.8088 4.1211 H 0 0 0 0 0 0 0.1590 -8.6813 5.6172 H 0 0 0 0 0 0 1.5015 -6.6016 5.7334 H 0 0 0 0 0 0 1.8948 -4.3012 5.0054 H 0 0 0 0 0 0 2.1922 -2.2284 4.2746 H 0 0 0 0 0 0 -2.2396 2.5892 0.6871 H 0 0 0 0 0 0 -2.2235 4.8893 -0.0916 H 0 0 0 0 0 0 1.3426 4.1198 -2.3962 H 0 0 0 0 0 0 1.3501 1.7850 -1.6140 H 0 0 0 0 0 0 -1.0894 7.8810 -1.8402 H 0 0 0 0 0 0 -2.3169 6.6318 -1.6753 H 0 0 0 0 0 0 -1.2735 7.0574 -0.2967 H 0 0 0 0 0 0 -1.2204 -0.3575 -0.8628 N 0 3 0 0 0 0 -1.3705 -1.2060 -0.3075 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 51 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 3 51 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02657934 > 3_S_51_5_20_4 > 22.7305 > 0.000104155 > 1 > 3_S_51_5_20_4 > 3_S_51_5_20_4 > ZINC02657934-906 $$$$ ZINC02657944 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.6049 -3.1015 -5.1355 C 0 0 0 0 0 0 -5.8495 -1.8168 -4.3370 C 0 0 0 0 0 0 -4.5679 -1.0363 -4.1126 C 0 0 0 0 0 0 -3.7736 -1.2873 -2.9773 C 0 0 0 0 0 0 -2.5783 -0.5713 -2.7768 C 0 0 0 0 0 0 -2.1710 0.4134 -3.7092 C 0 0 0 0 0 0 -0.9407 1.2150 -3.5701 C 0 0 0 0 0 0 -0.5936 2.0679 -4.5537 C 0 0 0 0 0 0 -1.4158 2.2650 -5.7672 C 0 0 0 0 0 0 -1.0830 3.0496 -6.6475 O 0 0 0 0 0 0 -2.5769 1.5517 -5.8260 O 0 0 0 0 0 0 -2.9569 0.6437 -4.8628 C 0 0 0 0 0 0 -4.1521 -0.0756 -5.0551 C 0 0 0 0 0 0 -0.1137 1.1051 -2.2958 C 0 0 0 0 0 0 -0.2706 1.1865 0.1708 C 0 0 0 0 0 0 -1.1531 1.6231 1.3511 C 0 0 0 0 0 0 -1.4435 3.0569 1.3073 N 0 0 0 0 0 0 -1.9462 3.5598 0.0282 C 0 0 0 0 0 0 -1.0696 3.1004 -1.1497 C 0 0 0 0 0 0 -1.4230 3.8294 2.4229 C 0 0 0 0 0 0 -2.4284 4.7989 2.6490 C 0 0 0 0 0 0 -2.4060 5.6013 3.8062 C 0 0 0 0 0 0 -1.3764 5.4473 4.7521 C 0 0 0 0 0 0 -0.3695 4.4887 4.5380 C 0 0 0 0 0 0 -0.3929 3.6850 3.3816 C 0 0 0 0 0 0 -5.1857 -2.8822 -6.1180 H 0 0 0 0 0 0 -4.9127 -3.7653 -4.6169 H 0 0 0 0 0 0 -6.5362 -3.6478 -5.2883 H 0 0 0 0 0 0 -6.3024 -2.0591 -3.3745 H 0 0 0 0 0 0 -6.5704 -1.1876 -4.8615 H 0 0 0 0 0 0 -4.0778 -2.0449 -2.2674 H 0 0 0 0 0 0 -1.9880 -0.8214 -1.9099 H 0 0 0 0 0 0 0.3003 2.6710 -4.4837 H 0 0 0 0 0 0 -4.7461 0.1050 -5.9407 H 0 0 0 0 0 0 0.8259 1.6517 -2.4019 H 0 0 0 0 0 0 0.1605 0.0579 -2.1552 H 0 0 0 0 0 0 -0.1614 0.1007 0.1872 H 0 0 0 0 0 0 0.7310 1.6065 0.2834 H 0 0 0 0 0 0 -2.1026 1.0853 1.3285 H 0 0 0 0 0 0 -0.6812 1.3329 2.2908 H 0 0 0 0 0 0 -1.9781 4.6514 0.0323 H 0 0 0 0 0 0 -2.9759 3.2222 -0.1036 H 0 0 0 0 0 0 -0.1047 3.6096 -1.1066 H 0 0 0 0 0 0 -1.5445 3.4087 -2.0822 H 0 0 0 0 0 0 -3.2419 4.9321 1.9520 H 0 0 0 0 0 0 -3.1826 6.3345 3.9715 H 0 0 0 0 0 0 -1.3593 6.0637 5.6405 H 0 0 0 0 0 0 0.4244 4.3733 5.2622 H 0 0 0 0 0 0 0.4059 2.9734 3.2409 H 0 0 0 0 0 0 -0.8578 1.6285 -1.1192 N 0 3 0 0 0 0 -1.7837 1.2252 -1.1484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02657944 > 48.0475 > 5.0388e-05 > 1 > ZINC02657944-907 $$$$ ZINC02658065 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -5.3600 -3.2582 -5.3696 C 0 0 0 0 0 0 -5.6901 -1.9916 -4.5731 C 0 0 0 0 0 0 -4.4517 -1.1631 -4.2870 C 0 0 0 0 0 0 -3.6981 -1.3930 -3.1199 C 0 0 0 0 0 0 -2.5421 -0.6322 -2.8621 C 0 0 0 0 0 0 -2.1342 0.3763 -3.7684 C 0 0 0 0 0 0 -0.9440 1.2244 -3.5698 C 0 0 0 0 0 0 -0.5886 2.0993 -4.5310 C 0 0 0 0 0 0 -1.3647 2.2751 -5.7776 C 0 0 0 0 0 0 -1.0259 3.0806 -6.6365 O 0 0 0 0 0 0 -2.4930 1.5172 -5.8923 O 0 0 0 0 0 0 -2.8779 0.5860 -4.9535 C 0 0 0 0 0 0 -4.0341 -0.1780 -5.2032 C 0 0 0 0 0 0 -0.1694 1.1357 -2.2614 C 0 0 0 0 0 0 -0.4372 1.1885 0.1964 C 0 0 0 0 0 0 -1.3848 1.5842 1.3402 C 0 0 0 0 0 0 -1.7189 3.0083 1.2939 N 0 0 0 0 0 0 -2.1921 3.5002 -0.0004 C 0 0 0 0 0 0 -1.2520 3.0828 -1.1450 C 0 0 0 0 0 0 -1.7323 3.7836 2.4073 C 0 0 0 0 0 0 -2.7567 4.7353 2.6134 C 0 0 0 0 0 0 -2.7710 5.5420 3.7678 C 0 0 0 0 0 0 -1.7536 5.4150 4.7433 C 0 0 0 0 0 0 -0.7328 4.4692 4.5357 C 0 0 0 0 0 0 -0.7189 3.6609 3.3837 C 0 0 0 0 0 0 -1.6854 6.1599 5.8987 O 0 0 0 0 0 0 -2.7063 7.1166 6.1448 C 0 0 0 0 0 0 -6.2612 -3.8395 -5.5672 H 0 0 0 0 0 0 -4.9076 -3.0135 -6.3312 H 0 0 0 0 0 0 -4.6649 -3.8988 -4.8262 H 0 0 0 0 0 0 -6.1744 -2.2605 -3.6332 H 0 0 0 0 0 0 -6.4122 -1.3866 -5.1239 H 0 0 0 0 0 0 -4.0022 -2.1686 -2.4298 H 0 0 0 0 0 0 -1.9803 -0.8669 -1.9722 H 0 0 0 0 0 0 0.2768 2.7364 -4.4176 H 0 0 0 0 0 0 -4.5958 -0.0129 -6.1126 H 0 0 0 0 0 0 0.7517 1.7194 -2.3224 H 0 0 0 0 0 0 0.1393 0.0988 -2.1161 H 0 0 0 0 0 0 -0.2900 0.1072 0.2103 H 0 0 0 0 0 0 0.5430 1.6429 0.3550 H 0 0 0 0 0 0 -2.3143 1.0162 1.2706 H 0 0 0 0 0 0 -0.9466 1.3004 2.2980 H 0 0 0 0 0 0 -2.2678 4.5896 0.0069 H 0 0 0 0 0 0 -3.2015 3.1228 -0.1741 H 0 0 0 0 0 0 -0.3100 3.6284 -1.0602 H 0 0 0 0 0 0 -1.7006 3.3792 -2.0942 H 0 0 0 0 0 0 -3.5597 4.8514 1.9014 H 0 0 0 0 0 0 -3.5769 6.2503 3.8845 H 0 0 0 0 0 0 0.0507 4.3683 5.2728 H 0 0 0 0 0 0 0.0956 2.9640 3.2628 H 0 0 0 0 0 0 -2.5109 7.6148 7.0945 H 0 0 0 0 0 0 -2.7296 7.8838 5.3697 H 0 0 0 0 0 0 -3.6870 6.6444 6.2168 H 0 0 0 0 0 0 -0.9842 1.6197 -1.1150 N 0 3 0 0 0 0 -1.8912 1.1808 -1.1882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02658065 > 45.354 > 7.95136e-05 > 1 > ZINC02658065-908 $$$$ ZINC02660950 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.0804 2.6792 -0.9001 C 0 0 0 0 0 0 0.1459 1.2989 -1.6099 C 0 0 0 0 0 0 -0.3877 -0.1475 -1.7327 C 0 0 0 0 0 0 -0.3428 -0.8214 -0.3999 C 0 0 0 0 0 0 0.4211 -0.3552 0.6351 C 0 0 0 0 0 0 0.2904 -1.3737 2.0424 S 0 0 0 0 0 0 -0.8133 -2.4147 1.1306 C 0 0 0 0 0 0 -1.0367 -1.9962 -0.1197 N 0 0 0 0 0 0 -1.4477 -3.5896 1.5772 N 0 0 0 0 0 0 -1.3457 -4.1827 2.7752 C 0 0 0 0 0 0 -0.6451 -3.7646 3.6946 O 0 0 0 0 0 0 -2.1679 -5.4590 2.9664 C 0 0 0 0 0 0 -2.8855 -5.7476 1.7667 O 0 0 0 0 0 0 -3.6886 -6.8669 1.7438 C 0 0 0 0 0 0 -3.8498 -7.7551 2.8367 C 0 0 0 0 0 0 -4.6930 -8.8778 2.7255 C 0 0 0 0 0 0 -5.3857 -9.1295 1.5252 C 0 0 0 0 0 0 -6.2307 -10.2525 1.4106 C 0 0 0 0 0 0 -6.9198 -10.4970 0.2067 C 0 0 0 0 0 0 -6.7664 -9.6204 -0.8848 C 0 0 0 0 0 0 -5.9233 -8.4972 -0.7751 C 0 0 0 0 0 0 -5.2309 -8.2479 0.4284 C 0 0 0 0 0 0 -4.3854 -7.1260 0.5461 C 0 0 0 0 0 0 1.2466 0.8869 0.5833 C 0 0 0 0 0 0 3.0339 2.6679 -0.3689 H 0 0 0 0 0 0 2.2864 2.9546 -1.9357 H 0 0 0 0 0 0 1.4586 3.4612 -0.4603 H 0 0 0 0 0 0 0.2887 1.7161 -2.6081 H 0 0 0 0 0 0 -0.6018 1.9224 -1.1152 H 0 0 0 0 0 0 0.2104 -0.7118 -2.4498 H 0 0 0 0 0 0 -1.4056 -0.1399 -2.1266 H 0 0 0 0 0 0 -2.0609 -4.0587 0.9262 H 0 0 0 0 0 0 -1.4891 -6.2757 3.2169 H 0 0 0 0 0 0 -2.8545 -5.3085 3.8010 H 0 0 0 0 0 0 -3.3396 -7.6028 3.7754 H 0 0 0 0 0 0 -4.8055 -9.5455 3.5673 H 0 0 0 0 0 0 -6.3549 -10.9307 2.2424 H 0 0 0 0 0 0 -7.5669 -11.3583 0.1211 H 0 0 0 0 0 0 -7.2963 -9.8104 -1.8072 H 0 0 0 0 0 0 -5.8128 -7.8313 -1.6182 H 0 0 0 0 0 0 -4.2679 -6.4541 -0.2908 H 0 0 0 0 0 0 0.7588 1.6612 1.1786 H 0 0 0 0 0 0 2.2232 0.7068 1.0364 H 0 0 0 0 0 0 1.4165 1.3563 -0.8236 N 0 3 2 0 0 0 2.0464 0.6940 -1.2574 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02660950 > 44_R_24_2_1_45 > 14.6877 > 8.24136e-05 > 1 > 44_R_24_2_1_45 > 44_R_24_2_1_45 > ZINC02660950-909 $$$$ ZINC02661981 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.7515 -2.2280 -6.2584 C 0 0 0 0 0 0 -0.5727 -1.5971 -5.8604 C 0 0 0 0 0 0 -1.6127 -1.5639 -6.8149 C 0 0 0 0 0 0 -2.8536 -0.9805 -6.5031 C 0 0 0 0 0 0 -3.0643 -0.4212 -5.2314 C 0 0 0 0 0 0 -2.0338 -0.4501 -4.2737 C 0 0 0 0 0 0 -0.7823 -1.0392 -4.5699 C 0 0 0 0 0 0 0.3131 -1.0387 -3.5011 C 0 0 1 0 0 0 0.7927 -2.0174 -3.5411 H 0 0 0 0 0 0 1.3596 0.0389 -3.7631 C 0 0 0 0 0 0 0.9826 1.3985 -3.8025 C 0 0 0 0 0 0 1.9489 2.3977 -4.0299 C 0 0 0 0 0 0 3.2985 2.0423 -4.2163 C 0 0 0 0 0 0 3.6814 0.6879 -4.1764 C 0 0 0 0 0 0 2.7148 -0.3114 -3.9491 C 0 0 0 0 0 0 -0.2441 -0.9028 -2.1944 O 0 0 0 0 0 0 0.6514 -1.1921 -1.1325 C 0 0 0 0 0 0 -0.1386 -0.9375 0.1563 C 0 0 1 0 0 0 -1.0846 -1.4776 0.0942 H 0 0 0 0 0 0 0.6505 -1.3298 1.4265 C 0 0 0 0 0 0 -1.3990 -1.7716 2.8109 C 0 0 0 0 0 0 -1.9022 -1.7563 4.2646 C 0 0 0 0 0 0 -1.9326 -0.3260 4.8261 C 0 0 0 0 0 0 -0.5629 0.3602 4.6631 C 0 0 1 0 0 0 0.1635 -0.1779 5.2755 H 0 0 0 0 0 0 -0.1080 0.2952 3.1897 C 0 0 0 0 0 0 -0.6025 1.8064 5.1772 C 0 0 0 0 0 0 -0.3806 0.4481 0.1753 O 0 0 0 0 0 0 1.0203 -3.0388 -5.5821 H 0 0 0 0 0 0 0.7037 -2.6463 -7.2644 H 0 0 0 0 0 0 1.5465 -1.4828 -6.2545 H 0 0 0 0 0 0 -1.4644 -1.9831 -7.8000 H 0 0 0 0 0 0 -3.6415 -0.9580 -7.2427 H 0 0 0 0 0 0 -4.0155 0.0325 -4.9932 H 0 0 0 0 0 0 -2.2128 -0.0095 -3.3050 H 0 0 0 0 0 0 -0.0531 1.6753 -3.6693 H 0 0 0 0 0 0 1.6540 3.4367 -4.0698 H 0 0 0 0 0 0 4.0388 2.8088 -4.3980 H 0 0 0 0 0 0 4.7168 0.4170 -4.3276 H 0 0 0 0 0 0 3.0186 -1.3477 -3.9266 H 0 0 0 0 0 0 1.5489 -0.5717 -1.1705 H 0 0 0 0 0 0 0.9652 -2.2356 -1.1911 H 0 0 0 0 0 0 0.9029 -2.3894 1.3612 H 0 0 0 0 0 0 1.6058 -0.8021 1.4505 H 0 0 0 0 0 0 -2.1173 -1.2553 2.1706 H 0 0 0 0 0 0 -1.3381 -2.8022 2.4570 H 0 0 0 0 0 0 -2.9014 -2.1930 4.3172 H 0 0 0 0 0 0 -1.2663 -2.3847 4.8906 H 0 0 0 0 0 0 -2.7028 0.2524 4.3118 H 0 0 0 0 0 0 -2.2229 -0.3476 5.8784 H 0 0 0 0 0 0 0.8784 0.7507 3.0872 H 0 0 0 0 0 0 -0.7921 0.8871 2.5806 H 0 0 0 0 0 0 -0.8973 1.8445 6.2271 H 0 0 0 0 0 0 0.3747 2.2852 5.0995 H 0 0 0 0 0 0 -1.3131 2.4152 4.6160 H 0 0 0 0 0 0 -0.6034 0.6922 -0.7201 H 0 0 0 0 0 0 -0.0684 -1.1161 2.7173 N 0 3 2 0 0 0 0.5079 -1.5837 3.4012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 57 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02661981 > 8_R_16_7_10_9 > 18_R_28_17_20_19 > 24_S_26_23_27_25 > 57_R_20_26_21_58 > 51.3613 > 6.02268e-05 > 1 > 8_R_16_7_10_9 > 18_R_28_17_20_19 > 24_S_26_23_27_25 > 57_R_20_26_21_58 > 8_R_16_7_10_9 > 18_R_28_17_20_19 > 24_S_26_23_27_25 > 57_R_20_26_21_58 > ZINC02661981-910 $$$$ ZINC02664985 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.8471 6.7901 -5.6081 C 0 0 0 0 0 0 -2.2001 5.7225 -4.2892 S 0 0 0 0 0 0 -2.5468 6.4854 -2.7193 C 0 0 0 0 0 0 -3.2000 7.7342 -2.6489 C 0 0 0 0 0 0 -3.4677 8.3223 -1.3989 C 0 0 0 0 0 0 -3.0855 7.6648 -0.2156 C 0 0 0 0 0 0 -2.4331 6.4189 -0.2772 C 0 0 0 0 0 0 -2.1559 5.8209 -1.5313 C 0 0 0 0 0 0 -1.5062 4.5660 -1.6958 N 0 0 0 0 0 0 -0.9489 3.7501 -0.7902 C 0 0 0 0 0 0 -0.9081 3.9428 0.4241 O 0 0 0 0 0 0 -0.3083 2.4683 -1.3100 C 0 0 0 0 0 0 1.8600 2.0739 -0.1608 C 0 0 0 0 0 0 2.4970 1.5544 1.1383 C 0 0 0 0 0 0 2.1936 0.0581 1.3619 C 0 0 0 0 0 0 0.6711 -0.1649 1.3107 C 0 0 0 0 0 0 0.0594 0.3845 0.0090 C 0 0 0 0 0 0 2.8019 -0.4854 2.6722 C 0 0 0 0 0 0 4.3090 -0.3195 2.7338 C 0 0 0 0 0 0 5.1443 -1.1645 1.9725 C 0 0 0 0 0 0 6.5429 -1.0056 2.0195 C 0 0 0 0 0 0 7.1117 -0.0034 2.8284 C 0 0 0 0 0 0 6.2818 0.8384 3.5933 C 0 0 0 0 0 0 4.8831 0.6806 3.5478 C 0 0 0 0 0 0 -3.9241 6.9246 -5.5036 H 0 0 0 0 0 0 -2.3648 7.7678 -5.5863 H 0 0 0 0 0 0 -2.6550 6.3398 -6.5823 H 0 0 0 0 0 0 -3.5048 8.2587 -3.5406 H 0 0 0 0 0 0 -3.9687 9.2790 -1.3477 H 0 0 0 0 0 0 -3.2950 8.1178 0.7435 H 0 0 0 0 0 0 -2.1637 5.9502 0.6562 H 0 0 0 0 0 0 -1.4590 4.2964 -2.6712 H 0 0 0 0 0 0 0.3696 2.6841 -2.1379 H 0 0 0 0 0 0 -1.1038 1.8315 -1.7007 H 0 0 0 0 0 0 2.3289 1.5952 -1.0226 H 0 0 0 0 0 0 2.0505 3.1451 -0.2517 H 0 0 0 0 0 0 2.1414 2.1384 1.9893 H 0 0 0 0 0 0 3.5753 1.7190 1.0922 H 0 0 0 0 0 0 2.6437 -0.5030 0.5402 H 0 0 0 0 0 0 0.1971 0.3103 2.1719 H 0 0 0 0 0 0 0.4493 -1.2305 1.3961 H 0 0 0 0 0 0 -1.0244 0.2595 0.0436 H 0 0 0 0 0 0 0.4179 -0.1910 -0.8466 H 0 0 0 0 0 0 2.3512 0.0060 3.5361 H 0 0 0 0 0 0 2.5746 -1.5474 2.7815 H 0 0 0 0 0 0 4.7207 -1.9425 1.3540 H 0 0 0 0 0 0 7.1825 -1.6568 1.4407 H 0 0 0 0 0 0 8.1855 0.1142 2.8689 H 0 0 0 0 0 0 6.7212 1.6011 4.2207 H 0 0 0 0 0 0 4.2592 1.3301 4.1449 H 0 0 0 0 0 0 0.3966 1.8189 -0.1778 N 0 3 0 0 0 0 0.0079 2.3376 0.6100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02664985 > 11.8809 > 8.29186e-05 > 1 > ZINC02664985-911 $$$$ ZINC02667116 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.0537 9.7331 2.1930 C 0 0 0 0 0 0 0.6177 9.2407 0.8546 C 0 0 0 0 0 0 -0.0383 8.0480 0.4440 O 0 0 0 0 0 0 0.4311 6.8378 0.7811 C 0 0 0 0 0 0 1.4745 6.6662 1.4159 O 0 0 0 0 0 0 -0.3865 5.7370 0.2968 C 0 0 0 0 0 0 0.0007 4.4058 -0.1299 C 0 0 0 0 0 0 -1.2166 3.7465 -0.4507 C 0 0 0 0 0 0 -1.2950 2.4143 -0.8757 C 0 0 0 0 0 0 -0.1120 1.6710 -0.9966 C 0 0 0 0 0 0 1.1248 2.2820 -0.7125 C 0 0 0 0 0 0 1.1972 3.6398 -0.3014 C 0 0 0 0 0 0 2.5719 4.2747 -0.0957 C 0 0 0 0 0 0 2.9469 3.0589 2.0724 C 0 0 0 0 0 0 3.8632 3.2838 3.2718 C 0 0 0 0 0 0 4.9736 4.1626 2.6980 C 0 0 0 0 0 0 4.3038 4.9613 1.5690 C 0 0 0 0 0 0 2.2641 1.5436 -0.8335 O 0 0 0 0 0 0 -2.2749 4.6002 -0.2747 O 0 0 0 0 0 0 -1.7671 5.7806 0.1868 C 0 0 0 0 0 0 -2.7627 6.8007 0.5061 C 0 0 0 0 0 0 -3.7300 7.1699 -0.4529 C 0 0 0 0 0 0 -4.6984 8.1486 -0.1549 C 0 0 0 0 0 0 -4.7117 8.7628 1.1115 C 0 0 0 0 0 0 -3.7593 8.3934 2.0797 C 0 0 0 0 0 0 -2.7922 7.4145 1.7780 C 0 0 0 0 0 0 -1.0178 9.9216 2.1189 H 0 0 0 0 0 0 0.2140 9.0043 2.9874 H 0 0 0 0 0 0 0.5323 10.6650 2.4947 H 0 0 0 0 0 0 1.6978 9.1006 0.9170 H 0 0 0 0 0 0 0.4482 9.9994 0.0902 H 0 0 0 0 0 0 -2.2573 1.9748 -1.0981 H 0 0 0 0 0 0 -0.1712 0.6383 -1.3150 H 0 0 0 0 0 0 3.3308 3.7400 -0.6685 H 0 0 0 0 0 0 2.5612 5.2793 -0.5194 H 0 0 0 0 0 0 1.9339 2.7760 2.3630 H 0 0 0 0 0 0 3.3551 2.2580 1.4533 H 0 0 0 0 0 0 4.2378 2.3522 3.6996 H 0 0 0 0 0 0 3.3292 3.8192 4.0592 H 0 0 0 0 0 0 5.7641 3.5328 2.2852 H 0 0 0 0 0 0 5.4313 4.8035 3.4537 H 0 0 0 0 0 0 4.9309 4.9504 0.6754 H 0 0 0 0 0 0 4.1616 6.0051 1.8542 H 0 0 0 0 0 0 2.1343 0.6923 -1.2352 H 0 0 0 0 0 0 -3.7297 6.6995 -1.4257 H 0 0 0 0 0 0 -5.4337 8.4258 -0.8970 H 0 0 0 0 0 0 -5.4567 9.5116 1.3414 H 0 0 0 0 0 0 -3.7752 8.8589 3.0548 H 0 0 0 0 0 0 -2.0715 7.1337 2.5311 H 0 0 0 0 0 0 2.9800 4.3369 1.3294 N 0 3 0 0 0 0 2.3145 4.9652 1.7698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 20 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 50 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02667116 > 20.2923 > 9.37872e-05 > 1 > ZINC02667116-912 $$$$ ZINC02667117 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.8859 9.5425 1.6264 C 0 0 0 0 0 0 -1.5735 8.4150 0.8522 C 0 0 0 0 0 0 -0.7185 7.2843 0.8393 O 0 0 0 0 0 0 -1.0262 6.2035 0.1146 C 0 0 0 0 0 0 -2.0786 6.0924 -0.5188 O 0 0 0 0 0 0 -0.0166 5.1566 0.1656 C 0 0 0 0 0 0 -0.1597 3.7171 0.0577 C 0 0 0 0 0 0 1.1636 3.2027 0.1195 C 0 0 0 0 0 0 1.4791 1.8424 0.0086 C 0 0 0 0 0 0 0.4404 0.9185 -0.1784 C 0 0 0 0 0 0 -0.8922 1.3719 -0.2231 C 0 0 0 0 0 0 -1.2049 2.7502 -0.0835 C 0 0 0 0 0 0 -2.6740 3.1672 -0.0372 C 0 0 0 0 0 0 -3.0171 2.7572 -2.4821 C 0 0 0 0 0 0 -3.4745 3.4108 -3.7988 C 0 0 0 0 0 0 -4.9287 3.9039 -3.7143 C 0 0 0 0 0 0 -5.0822 4.8316 -2.4975 C 0 0 0 0 0 0 -4.6074 4.1429 -1.2067 C 0 0 0 0 0 0 -5.3685 4.5955 -5.0126 C 0 0 0 0 0 0 -1.8910 0.4646 -0.4178 O 0 0 0 0 0 0 2.0586 4.2264 0.2939 O 0 0 0 0 0 0 1.3428 5.3890 0.3057 C 0 0 0 0 0 0 2.1421 6.6069 0.4161 C 0 0 0 0 0 0 2.0210 7.6453 -0.5341 C 0 0 0 0 0 0 2.7945 8.8170 -0.4185 C 0 0 0 0 0 0 3.7036 8.9571 0.6468 C 0 0 0 0 0 0 3.8411 7.9230 1.5917 C 0 0 0 0 0 0 3.0656 6.7529 1.4731 C 0 0 0 0 0 0 -1.5104 10.4355 1.6532 H 0 0 0 0 0 0 -0.6823 9.2462 2.6558 H 0 0 0 0 0 0 0.0643 9.8132 1.1641 H 0 0 0 0 0 0 -1.7828 8.7381 -0.1687 H 0 0 0 0 0 0 -2.5243 8.1565 1.3199 H 0 0 0 0 0 0 2.5104 1.5223 0.0589 H 0 0 0 0 0 0 0.6832 -0.1314 -0.2789 H 0 0 0 0 0 0 -3.2963 2.3375 0.3011 H 0 0 0 0 0 0 -2.7861 3.9258 0.7381 H 0 0 0 0 0 0 -1.9697 2.4735 -2.5882 H 0 0 0 0 0 0 -3.5731 1.8347 -2.3042 H 0 0 0 0 0 0 -3.3730 2.6933 -4.6154 H 0 0 0 0 0 0 -2.8129 4.2430 -4.0464 H 0 0 0 0 0 0 -5.5771 3.0370 -3.5698 H 0 0 0 0 0 0 -6.1261 5.1320 -2.3889 H 0 0 0 0 0 0 -4.5178 5.7531 -2.6543 H 0 0 0 0 0 0 -5.2555 3.2956 -0.9745 H 0 0 0 0 0 0 -4.6957 4.8444 -0.3751 H 0 0 0 0 0 0 -4.7637 5.4777 -5.2273 H 0 0 0 0 0 0 -5.2841 3.9231 -5.8677 H 0 0 0 0 0 0 -6.4099 4.9163 -4.9575 H 0 0 0 0 0 0 -1.6057 -0.4409 -0.3757 H 0 0 0 0 0 0 1.3319 7.5456 -1.3591 H 0 0 0 0 0 0 2.6957 9.6074 -1.1488 H 0 0 0 0 0 0 4.3008 9.8538 0.7359 H 0 0 0 0 0 0 4.5442 8.0259 2.4061 H 0 0 0 0 0 0 3.1797 5.9620 2.2005 H 0 0 0 0 0 0 -3.1999 3.6813 -1.3289 N 0 3 0 0 0 0 -2.6586 4.5204 -1.5111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 56 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02667117 > 10.5373 > 5.14373e-05 > 1 > ZINC02667117-913 $$$$ ZINC02667919 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.7669 4.3965 -0.1078 C 0 0 0 0 0 0 -0.7575 4.6752 0.9758 C 0 0 0 0 0 0 -1.1058 5.3291 2.1307 C 0 0 0 0 0 0 0.2601 5.5665 3.1705 S 0 0 0 0 0 0 1.3213 4.7336 2.0729 C 0 0 0 0 0 0 0.6379 4.3140 0.9419 C 0 0 0 0 0 0 1.2760 3.5896 -0.2220 C 0 0 0 0 0 0 2.1643 1.4286 -1.0457 C 0 0 0 0 0 0 2.5823 0.0390 -0.5499 C 0 0 0 0 0 0 1.4058 -0.7416 0.0041 C 0 0 0 0 0 0 1.4983 -2.1429 0.1313 C 0 0 0 0 0 0 0.4255 -2.8755 0.6721 C 0 0 0 0 0 0 -0.7413 -2.2104 1.0914 C 0 0 0 0 0 0 -0.8380 -0.8115 0.9683 C 0 0 0 0 0 0 0.2319 -0.0692 0.4247 C 0 0 0 0 0 0 0.0904 1.4409 0.2840 C 0 0 0 0 0 0 2.6305 4.6458 2.4199 N 0 0 0 0 0 0 3.4006 3.5519 2.4783 C 0 0 0 0 0 0 3.0798 2.4679 1.9846 O 0 0 0 0 0 0 4.7088 3.7411 3.1301 C 0 0 0 0 0 0 5.7274 2.8578 3.3628 C 0 0 0 0 0 0 6.7527 3.5864 4.0285 C 0 0 0 0 0 0 6.2866 4.8639 4.1552 C 0 0 0 0 0 0 5.0423 4.9757 3.6119 O 0 0 0 0 0 0 -2.4500 5.8414 2.5397 C 0 0 0 0 0 0 -2.2126 3.4085 0.0045 H 0 0 0 0 0 0 -2.5884 5.1138 -0.0833 H 0 0 0 0 0 0 -1.3441 4.4709 -1.1083 H 0 0 0 0 0 0 2.2781 3.9911 -0.3812 H 0 0 0 0 0 0 0.7444 3.7784 -1.1535 H 0 0 0 0 0 0 3.0605 1.9965 -1.3007 H 0 0 0 0 0 0 1.5692 1.3439 -1.9569 H 0 0 0 0 0 0 3.3337 0.1265 0.2372 H 0 0 0 0 0 0 3.0463 -0.5237 -1.3620 H 0 0 0 0 0 0 2.3922 -2.6673 -0.1779 H 0 0 0 0 0 0 0.4985 -3.9500 0.7698 H 0 0 0 0 0 0 -1.5625 -2.7774 1.5082 H 0 0 0 0 0 0 -1.7438 -0.3189 1.2938 H 0 0 0 0 0 0 -0.6186 1.6386 -0.5208 H 0 0 0 0 0 0 -0.3434 1.8292 1.2069 H 0 0 0 0 0 0 3.0119 5.4232 2.9465 H 0 0 0 0 0 0 5.7292 1.8122 3.0901 H 0 0 0 0 0 0 7.7102 3.2225 4.3752 H 0 0 0 0 0 0 6.6919 5.7698 4.5861 H 0 0 0 0 0 0 -2.4486 6.1714 3.5794 H 0 0 0 0 0 0 -2.7467 6.6916 1.9248 H 0 0 0 0 0 0 -3.2127 5.0685 2.4419 H 0 0 0 0 0 0 1.3781 2.1245 -0.0001 N 0 3 2 0 0 0 1.9371 2.0441 0.8539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02667919 > 48_R_7_16_8_49 > 11.2349 > 0.000108216 > 1 > 48_R_7_16_8_49 > 48_R_7_16_8_49 > ZINC02667919-914 $$$$ ZINC02674794 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.5174 1.7038 -6.7249 C 0 0 0 0 0 0 1.6310 0.5113 -6.3504 C 0 0 0 0 0 0 1.0615 0.6442 -4.9507 C 0 0 0 0 0 0 -0.1767 1.2837 -4.7475 C 0 0 0 0 0 0 -0.7017 1.4098 -3.4476 C 0 0 0 0 0 0 -0.0019 0.9036 -2.3340 C 0 0 0 0 0 0 1.2451 0.2624 -2.5441 C 0 0 0 0 0 0 1.7706 0.1361 -3.8447 C 0 0 0 0 0 0 -0.5907 1.0732 -1.0997 O 0 0 0 0 0 0 0.0848 0.5738 0.0410 C 0 0 0 0 0 0 -0.8164 0.9153 1.2355 C 0 0 1 0 0 0 -1.8394 0.6052 1.0111 H 0 0 0 0 0 0 -0.3489 0.2946 2.5649 C 0 0 0 0 0 0 -0.0552 1.2099 4.8717 C 0 0 0 0 0 0 -0.6557 2.1725 5.9212 C 0 0 0 0 0 0 -2.0515 1.8653 6.2616 N 0 0 0 0 0 0 -2.9217 1.6524 5.0970 C 0 0 0 0 0 0 -2.3170 0.6890 4.0520 C 0 0 0 0 0 0 -2.5536 2.0874 7.5081 C 0 0 0 0 0 0 -1.8197 1.8415 8.6946 C 0 0 0 0 0 0 -2.4064 2.0995 9.9532 C 0 0 0 0 0 0 -3.7189 2.6029 10.0103 C 0 0 0 0 0 0 -4.4154 2.8355 8.8118 C 0 0 0 0 0 0 -0.7902 2.3209 1.4336 O 0 0 0 0 0 0 3.3624 1.7978 -6.0423 H 0 0 0 0 0 0 2.9161 1.5906 -7.7334 H 0 0 0 0 0 0 1.9557 2.6378 -6.6933 H 0 0 0 0 0 0 2.2039 -0.4143 -6.4224 H 0 0 0 0 0 0 0.8134 0.4178 -7.0666 H 0 0 0 0 0 0 -0.7266 1.6807 -5.5893 H 0 0 0 0 0 0 -1.6533 1.9017 -3.3100 H 0 0 0 0 0 0 1.8263 -0.1438 -1.7316 H 0 0 0 0 0 0 2.7236 -0.3517 -3.9946 H 0 0 0 0 0 0 0.2019 -0.5083 -0.0441 H 0 0 0 0 0 0 1.0746 1.0219 0.1495 H 0 0 0 0 0 0 -0.5985 -0.7666 2.6273 H 0 0 0 0 0 0 0.7405 0.3589 2.6064 H 0 0 0 0 0 0 0.1015 0.2242 5.3150 H 0 0 0 0 0 0 0.9284 1.5770 4.5707 H 0 0 0 0 0 0 -0.6260 3.1943 5.5374 H 0 0 0 0 0 0 -0.0173 2.1787 6.8046 H 0 0 0 0 0 0 -3.1277 2.6212 4.6376 H 0 0 0 0 0 0 -3.8862 1.2515 5.4152 H 0 0 0 0 0 0 -2.9543 0.6726 3.1658 H 0 0 0 0 0 0 -2.3115 -0.3287 4.4483 H 0 0 0 0 0 0 -0.8174 1.4385 8.6824 H 0 0 0 0 0 0 -1.8594 1.9119 10.8682 H 0 0 0 0 0 0 -4.1876 2.8102 10.9668 H 0 0 0 0 0 0 -5.4271 3.2278 8.7766 H 0 0 0 0 0 0 -0.8333 2.7185 0.5624 H 0 0 0 0 0 0 -0.9336 1.0793 3.6832 N 0 3 0 0 0 0 -0.9797 1.9878 3.2145 H 0 0 0 0 0 0 -3.8145 2.5704 7.6265 N 0 3 0 0 0 0 -4.3649 2.7781 6.7911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 53 2 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC02674794 > 11_R_24_10_13_12 > 103.399 > 8.7885e-05 > 1 > 11_R_24_10_13_12 > 11_R_24_10_13_12 > ZINC02674794-915 $$$$ ZINC02674795 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.8295 5.6335 2.0341 C 0 0 0 0 0 0 0.9951 4.1251 1.8143 C 0 0 0 0 0 0 1.0978 3.7529 0.3284 C 0 0 0 0 0 0 1.2610 2.2580 0.1265 C 0 0 0 0 0 0 0.1274 1.4352 -0.0209 C 0 0 0 0 0 0 0.2806 0.0480 -0.2041 C 0 0 0 0 0 0 1.5615 -0.5383 -0.2417 C 0 0 0 0 0 0 2.6991 0.2945 -0.0912 C 0 0 0 0 0 0 2.5462 1.6825 0.0922 C 0 0 0 0 0 0 1.6158 -1.9031 -0.4238 O 0 0 0 0 0 0 2.8881 -2.5244 -0.4713 C 0 0 0 0 0 0 2.6091 -4.0186 -0.6831 C 0 0 1 0 0 0 1.8983 -4.1363 -1.5041 H 0 0 0 0 0 0 3.8740 -4.8564 -0.9467 C 0 0 0 0 0 0 4.7170 -7.0206 -0.0244 C 0 0 0 0 0 0 4.2915 -8.4293 0.4480 C 0 0 0 0 0 0 3.5653 -9.1921 -0.5764 N 0 0 0 0 0 0 2.4840 -8.4427 -1.2306 C 0 0 0 0 0 0 2.9151 -7.0361 -1.7014 C 0 0 0 0 0 0 3.6641 -10.5474 -0.6689 C 0 0 0 0 0 0 4.8777 -11.2514 -0.4730 C 0 0 0 0 0 0 4.9020 -12.6593 -0.5820 C 0 0 0 0 0 0 3.7119 -13.3469 -0.8829 C 0 0 0 0 0 0 2.5269 -12.6143 -1.0694 C 0 0 0 0 0 0 2.0369 -4.5442 0.5052 O 0 0 0 0 0 0 -0.0755 6.0072 1.5538 H 0 0 0 0 0 0 0.7589 5.8668 3.0970 H 0 0 0 0 0 0 1.6766 6.1889 1.6299 H 0 0 0 0 0 0 0.1506 3.6021 2.2650 H 0 0 0 0 0 0 1.8864 3.7813 2.3408 H 0 0 0 0 0 0 1.9411 4.2710 -0.1306 H 0 0 0 0 0 0 0.2079 4.0913 -0.2046 H 0 0 0 0 0 0 -0.8633 1.8668 0.0078 H 0 0 0 0 0 0 -0.5994 -0.5680 -0.3169 H 0 0 0 0 0 0 3.7039 -0.0965 -0.1106 H 0 0 0 0 0 0 3.4194 2.3089 0.2089 H 0 0 0 0 0 0 3.4616 -2.1266 -1.3107 H 0 0 0 0 0 0 3.4532 -2.3522 0.4470 H 0 0 0 0 0 0 4.2342 -4.7363 -1.9705 H 0 0 0 0 0 0 4.6685 -4.4881 -0.2942 H 0 0 0 0 0 0 5.5180 -7.1000 -0.7624 H 0 0 0 0 0 0 5.1271 -6.4675 0.8234 H 0 0 0 0 0 0 3.6385 -8.3398 1.3185 H 0 0 0 0 0 0 5.1711 -8.9664 0.8026 H 0 0 0 0 0 0 1.6473 -8.3638 -0.5337 H 0 0 0 0 0 0 2.1125 -8.9950 -2.0961 H 0 0 0 0 0 0 2.0400 -6.4935 -2.0639 H 0 0 0 0 0 0 3.5979 -7.1242 -2.5492 H 0 0 0 0 0 0 5.8101 -10.7495 -0.2587 H 0 0 0 0 0 0 5.8229 -13.2102 -0.4396 H 0 0 0 0 0 0 3.7081 -14.4285 -0.9689 H 0 0 0 0 0 0 1.5708 -13.0752 -1.2976 H 0 0 0 0 0 0 1.4072 -3.8911 0.8150 H 0 0 0 0 0 0 3.5785 -6.2742 -0.6143 N 0 3 0 0 0 0 2.8851 -6.1098 0.1201 H 0 0 0 0 0 0 2.5506 -11.2640 -0.9586 N 0 3 0 0 0 0 1.6543 -10.7902 -1.0862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 56 2 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC02674795 > 12_R_25_11_14_13 > 105.52 > 6.39742e-05 > 1 > 12_R_25_11_14_13 > 12_R_25_11_14_13 > ZINC02674795-916 $$$$ ZINC02674796 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.5585 19.7505 -4.1763 C 0 0 0 0 0 0 -1.5950 18.2608 -3.8154 C 0 0 0 0 0 0 -0.3678 17.4976 -4.3336 C 0 0 0 0 0 0 -0.4178 16.0256 -3.9693 C 0 0 0 0 0 0 -1.0280 15.1010 -4.8390 C 0 0 0 0 0 0 -1.0780 13.7364 -4.4971 C 0 0 0 0 0 0 -0.5235 13.2746 -3.2866 C 0 0 0 0 0 0 0.0873 14.2101 -2.4137 C 0 0 0 0 0 0 0.1376 15.5755 -2.7556 C 0 0 0 0 0 0 -0.6176 11.9230 -3.0350 O 0 0 0 0 0 0 -0.0781 11.4263 -1.8230 C 0 0 0 0 0 0 -0.3432 9.9147 -1.8431 C 0 0 2 0 0 0 -1.3892 9.7392 -2.1043 H 0 0 0 0 0 0 0.0041 9.2047 -0.5215 C 0 0 0 0 0 0 1.2738 7.1229 0.0215 C 0 0 0 0 0 0 1.5585 5.6744 -0.4351 C 0 0 0 0 0 0 0.3454 4.8557 -0.5668 N 0 0 0 0 0 0 -0.7396 5.5046 -1.3151 C 0 0 0 0 0 0 -1.0226 6.9499 -0.8479 C 0 0 0 0 0 0 0.3467 3.5169 -0.3165 C 0 0 0 0 0 0 -0.8220 2.7897 0.0187 C 0 0 0 0 0 0 -0.7431 1.4006 0.2617 C 0 0 0 0 0 0 0.5030 0.7546 0.1641 C 0 0 0 0 0 0 1.6404 1.5091 -0.1718 C 0 0 0 0 0 0 0.4874 9.3233 -2.8310 O 0 0 0 0 0 0 -0.6823 20.2408 -3.7507 H 0 0 0 0 0 0 -1.5318 19.8962 -5.2568 H 0 0 0 0 0 0 -2.4417 20.2651 -3.7962 H 0 0 0 0 0 0 -2.5027 17.8147 -4.2241 H 0 0 0 0 0 0 -1.6616 18.1554 -2.7318 H 0 0 0 0 0 0 0.5453 17.9366 -3.9285 H 0 0 0 0 0 0 -0.2962 17.5960 -5.4179 H 0 0 0 0 0 0 -1.4621 15.4373 -5.7702 H 0 0 0 0 0 0 -1.5507 13.0412 -5.1751 H 0 0 0 0 0 0 0.5264 13.9167 -1.4735 H 0 0 0 0 0 0 0.6025 16.2817 -2.0820 H 0 0 0 0 0 0 -0.5902 11.8862 -0.9756 H 0 0 0 0 0 0 0.9893 11.6413 -1.7409 H 0 0 0 0 0 0 -0.7599 9.3695 0.2409 H 0 0 0 0 0 0 0.9271 9.6406 -0.1332 H 0 0 0 0 0 0 0.9645 7.1283 1.0689 H 0 0 0 0 0 0 2.1970 7.7038 -0.0336 H 0 0 0 0 0 0 2.2454 5.2183 0.2807 H 0 0 0 0 0 0 2.0761 5.6806 -1.3964 H 0 0 0 0 0 0 -0.4578 5.5110 -2.3700 H 0 0 0 0 0 0 -1.6631 4.9278 -1.2675 H 0 0 0 0 0 0 -1.4819 6.9363 0.1428 H 0 0 0 0 0 0 -1.7489 7.4100 -1.5206 H 0 0 0 0 0 0 -1.7887 3.2614 0.1186 H 0 0 0 0 0 0 -1.6268 0.8329 0.5234 H 0 0 0 0 0 0 0.5854 -0.3121 0.3446 H 0 0 0 0 0 0 2.6326 1.0798 -0.2713 H 0 0 0 0 0 0 0.4669 9.9096 -3.5893 H 0 0 0 0 0 0 0.2192 7.7616 -0.8033 N 0 3 0 0 0 0 0.5690 7.8512 -1.7608 H 0 0 0 0 0 0 1.5188 2.8404 -0.3933 N 0 3 0 0 0 0 2.3776 3.3297 -0.6520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 56 2 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC02674796 > 12_S_25_11_14_13 > 105.532 > 0.000100057 > 1 > 12_S_25_11_14_13 > 12_S_25_11_14_13 > ZINC02674796-917 $$$$ ZINC02674797 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.6129 4.1770 1.7074 C 0 0 0 0 0 0 1.0618 3.7217 0.3480 C 0 0 0 0 0 0 1.6790 4.5188 -0.8108 C 0 0 0 0 0 0 1.2356 2.2214 0.1489 C 0 0 0 0 0 0 0.1055 1.3915 0.0056 C 0 0 0 0 0 0 0.2615 0.0047 -0.1791 C 0 0 0 0 0 0 1.5432 -0.5783 -0.2242 C 0 0 0 0 0 0 2.6786 0.2578 -0.0804 C 0 0 0 0 0 0 2.5222 1.6451 0.1045 C 0 0 0 0 0 0 1.6005 -1.9428 -0.4075 O 0 0 0 0 0 0 2.8745 -2.5597 -0.4646 C 0 0 0 0 0 0 2.5993 -4.0546 -0.6765 C 0 0 1 0 0 0 1.8832 -4.1737 -1.4926 H 0 0 0 0 0 0 3.8653 -4.8874 -0.9502 C 0 0 0 0 0 0 4.7227 -7.0497 -0.0365 C 0 0 0 0 0 0 4.3057 -8.4605 0.4371 C 0 0 0 0 0 0 3.5751 -9.2247 -0.5831 N 0 0 0 0 0 0 2.4864 -8.4784 -1.2287 C 0 0 0 0 0 0 2.9091 -7.0697 -1.7008 C 0 0 0 0 0 0 3.6782 -10.5795 -0.6781 C 0 0 0 0 0 0 4.8958 -11.2792 -0.4917 C 0 0 0 0 0 0 4.9246 -12.6869 -0.6027 C 0 0 0 0 0 0 3.7349 -13.3785 -0.8960 C 0 0 0 0 0 0 2.5459 -12.6501 -1.0733 C 0 0 0 0 0 0 2.0374 -4.5838 0.5152 O 0 0 0 0 0 0 2.6873 4.0113 1.7866 H 0 0 0 0 0 0 1.4320 5.2405 1.8669 H 0 0 0 0 0 0 1.1318 3.6380 2.5242 H 0 0 0 0 0 0 -0.0082 3.9363 0.3490 H 0 0 0 0 0 0 1.2444 4.2201 -1.7653 H 0 0 0 0 0 0 1.4992 5.5876 -0.6905 H 0 0 0 0 0 0 2.7572 4.3726 -0.8758 H 0 0 0 0 0 0 -0.8884 1.8151 0.0360 H 0 0 0 0 0 0 -0.6173 -0.6135 -0.2882 H 0 0 0 0 0 0 3.6846 -0.1296 -0.1070 H 0 0 0 0 0 0 3.3960 2.2715 0.2126 H 0 0 0 0 0 0 3.4408 -2.1589 -1.3075 H 0 0 0 0 0 0 3.4455 -2.3867 0.4499 H 0 0 0 0 0 0 4.2178 -4.7647 -1.9763 H 0 0 0 0 0 0 4.6632 -4.5170 -0.3028 H 0 0 0 0 0 0 5.5188 -7.1252 -0.7802 H 0 0 0 0 0 0 5.1367 -6.4961 0.8091 H 0 0 0 0 0 0 3.6585 -8.3744 1.3123 H 0 0 0 0 0 0 5.1897 -8.9948 0.7849 H 0 0 0 0 0 0 1.6544 -8.4034 -0.5258 H 0 0 0 0 0 0 2.1108 -9.0310 -2.0923 H 0 0 0 0 0 0 2.0295 -6.5298 -2.0564 H 0 0 0 0 0 0 3.5862 -7.1542 -2.5534 H 0 0 0 0 0 0 5.8278 -10.7741 -0.2833 H 0 0 0 0 0 0 5.8485 -13.2345 -0.4675 H 0 0 0 0 0 0 3.7345 -14.4600 -0.9834 H 0 0 0 0 0 0 1.5899 -13.1142 -1.2953 H 0 0 0 0 0 0 1.4078 -3.9332 0.8304 H 0 0 0 0 0 0 3.5773 -6.3067 -0.6174 N 0 3 0 0 0 0 2.8886 -6.1457 0.1220 H 0 0 0 0 0 0 2.5654 -11.2998 -0.9608 N 0 3 0 0 0 0 1.6665 -10.8292 -1.0815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 56 2 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC02674797 > 12_R_25_11_14_13 > 101.62 > 6.01003e-05 > 1 > 12_R_25_11_14_13 > 12_R_25_11_14_13 > ZINC02674797-918 $$$$ ZINC02674798 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.1029 18.3785 -3.3823 C 0 0 0 0 0 0 -0.2965 17.5151 -4.3637 C 0 0 0 0 0 0 1.1538 18.0043 -4.4910 C 0 0 0 0 0 0 -0.3576 16.0396 -3.9900 C 0 0 0 0 0 0 -0.9457 15.1106 -4.8717 C 0 0 0 0 0 0 -1.0047 13.7462 -4.5302 C 0 0 0 0 0 0 -0.4799 13.2844 -3.3070 C 0 0 0 0 0 0 0.1108 14.2201 -2.4213 C 0 0 0 0 0 0 0.1697 15.5850 -2.7634 C 0 0 0 0 0 0 -0.5805 11.9331 -3.0568 O 0 0 0 0 0 0 -0.0685 11.4371 -1.8326 C 0 0 0 0 0 0 -0.3329 9.9255 -1.8578 C 0 0 2 0 0 0 -1.3727 9.7496 -2.1424 H 0 0 0 0 0 0 -0.0153 9.2164 -0.5282 C 0 0 0 0 0 0 1.2427 7.1355 0.0445 C 0 0 0 0 0 0 1.5383 5.6869 -0.4047 C 0 0 0 0 0 0 0.3288 4.8676 -0.5632 N 0 0 0 0 0 0 -0.7394 5.5156 -1.3361 C 0 0 0 0 0 0 -1.0334 6.9610 -0.8762 C 0 0 0 0 0 0 0.3250 3.5289 -0.3120 C 0 0 0 0 0 0 -0.8506 2.8014 -0.0027 C 0 0 0 0 0 0 -0.7766 1.4126 0.2430 C 0 0 0 0 0 0 0.4716 0.7671 0.1737 C 0 0 0 0 0 0 1.6160 1.5218 -0.1370 C 0 0 0 0 0 0 0.5199 9.3337 -2.8264 O 0 0 0 0 0 0 -0.6962 18.3332 -2.3721 H 0 0 0 0 0 0 -1.1028 19.4248 -3.6897 H 0 0 0 0 0 0 -2.1423 18.0516 -3.3377 H 0 0 0 0 0 0 -0.7596 17.6301 -5.3452 H 0 0 0 0 0 0 1.6898 17.9376 -3.5442 H 0 0 0 0 0 0 1.7020 17.4143 -5.2262 H 0 0 0 0 0 0 1.1891 19.0448 -4.8156 H 0 0 0 0 0 0 -1.3559 15.4403 -5.8158 H 0 0 0 0 0 0 -1.4607 13.0508 -5.2193 H 0 0 0 0 0 0 0.5285 13.9276 -1.4713 H 0 0 0 0 0 0 0.6226 16.2881 -2.0791 H 0 0 0 0 0 0 -0.5997 11.8975 -0.9973 H 0 0 0 0 0 0 0.9967 11.6522 -1.7265 H 0 0 0 0 0 0 -0.7964 9.3814 0.2166 H 0 0 0 0 0 0 0.8985 9.6529 -0.1194 H 0 0 0 0 0 0 0.9100 7.1415 1.0847 H 0 0 0 0 0 0 2.1667 7.7168 0.0098 H 0 0 0 0 0 0 2.2091 5.2315 0.3267 H 0 0 0 0 0 0 2.0773 5.6928 -1.3541 H 0 0 0 0 0 0 -0.4339 5.5214 -2.3844 H 0 0 0 0 0 0 -1.6635 4.9384 -1.3089 H 0 0 0 0 0 0 -1.5149 6.9478 0.1039 H 0 0 0 0 0 0 -1.7446 7.4204 -1.5653 H 0 0 0 0 0 0 -1.8196 3.2728 0.0751 H 0 0 0 0 0 0 -1.6657 0.8447 0.4851 H 0 0 0 0 0 0 0.5504 -0.2995 0.3568 H 0 0 0 0 0 0 2.6103 1.0928 -0.2138 H 0 0 0 0 0 0 0.5167 9.9197 -3.5851 H 0 0 0 0 0 0 0.2067 7.7733 -0.8042 N 0 3 0 0 0 0 0.5779 7.8625 -1.7537 H 0 0 0 0 0 0 1.4988 2.8529 -0.3621 N 0 3 0 0 0 0 2.3630 3.3424 -0.6017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 56 2 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC02674798 > 12_S_25_11_14_13 > 101.632 > 6.64868e-05 > 1 > 12_S_25_11_14_13 > 12_S_25_11_14_13 > ZINC02674798-919 $$$$ ZINC02674799 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.7596 1.7475 -6.9734 C 0 0 0 0 0 0 1.5651 0.3512 -6.3503 C 0 0 0 0 0 0 2.9221 -0.3830 -6.4124 C 0 0 0 0 0 0 0.5595 -0.4516 -7.1990 C 0 0 0 0 0 0 1.0261 0.4980 -4.9149 C 0 0 0 0 0 0 -0.2090 1.1503 -4.6987 C 0 0 0 0 0 0 -0.7322 1.3021 -3.4013 C 0 0 0 0 0 0 -0.0380 0.8074 -2.2820 C 0 0 0 0 0 0 1.1999 0.1519 -2.4878 C 0 0 0 0 0 0 1.7223 0.0008 -3.7872 C 0 0 0 0 0 0 -0.6222 1.0003 -1.0490 O 0 0 0 0 0 0 0.0496 0.5074 0.0966 C 0 0 0 0 0 0 -0.8458 0.8731 1.2882 C 0 0 1 0 0 0 -1.8725 0.5715 1.0690 H 0 0 0 0 0 0 -0.3830 0.2632 2.6243 C 0 0 0 0 0 0 -0.0756 1.2027 4.9195 C 0 0 0 0 0 0 -0.6638 2.1843 5.9583 C 0 0 0 0 0 0 -2.0623 1.8965 6.3044 N 0 0 0 0 0 0 -2.9367 1.6793 5.1437 C 0 0 0 0 0 0 -2.3443 0.6969 4.1094 C 0 0 0 0 0 0 -2.5600 2.1389 7.5489 C 0 0 0 0 0 0 -1.8269 1.8991 8.7372 C 0 0 0 0 0 0 -2.4087 2.1784 9.9934 C 0 0 0 0 0 0 -3.7156 2.6970 10.0465 C 0 0 0 0 0 0 -4.4114 2.9228 8.8463 C 0 0 0 0 0 0 -0.8040 2.2806 1.4694 O 0 0 0 0 0 0 2.4544 2.3483 -6.3854 H 0 0 0 0 0 0 2.1626 1.6795 -7.9847 H 0 0 0 0 0 0 0.8247 2.3034 -7.0421 H 0 0 0 0 0 0 2.8525 -1.3967 -6.0161 H 0 0 0 0 0 0 3.2767 -0.4707 -7.4403 H 0 0 0 0 0 0 3.6958 0.1485 -5.8570 H 0 0 0 0 0 0 -0.4077 0.0450 -7.2736 H 0 0 0 0 0 0 0.9222 -0.5933 -8.2179 H 0 0 0 0 0 0 0.3866 -1.4411 -6.7741 H 0 0 0 0 0 0 -0.7696 1.5421 -5.5347 H 0 0 0 0 0 0 -1.6793 1.8045 -3.2713 H 0 0 0 0 0 0 1.7785 -0.2495 -1.6712 H 0 0 0 0 0 0 2.6689 -0.5061 -3.8929 H 0 0 0 0 0 0 0.1548 -0.5768 0.0244 H 0 0 0 0 0 0 1.0445 0.9460 0.1981 H 0 0 0 0 0 0 -0.6441 -0.7943 2.6997 H 0 0 0 0 0 0 0.7071 0.3161 2.6634 H 0 0 0 0 0 0 0.0711 0.2208 5.3743 H 0 0 0 0 0 0 0.9115 1.5554 4.6127 H 0 0 0 0 0 0 -0.6236 3.2011 5.5623 H 0 0 0 0 0 0 -0.0240 2.1941 6.8406 H 0 0 0 0 0 0 -3.1328 2.6447 4.6731 H 0 0 0 0 0 0 -3.9050 1.2928 5.4681 H 0 0 0 0 0 0 -2.9831 0.6769 3.2244 H 0 0 0 0 0 0 -2.3493 -0.3160 4.5178 H 0 0 0 0 0 0 -0.8291 1.4850 8.7283 H 0 0 0 0 0 0 -1.8623 1.9958 10.9098 H 0 0 0 0 0 0 -4.1804 2.9207 11.0011 H 0 0 0 0 0 0 -5.4188 3.3258 8.8079 H 0 0 0 0 0 0 -0.8441 2.6682 0.5935 H 0 0 0 0 0 0 -0.9573 1.0676 3.7339 N 0 3 0 0 0 0 -0.9942 1.9709 3.2544 H 0 0 0 0 0 0 -3.8153 2.6371 7.6633 N 0 3 0 0 0 0 -4.3648 2.8409 6.8264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 57 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 25 59 2 0 0 0 26 56 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 M CHG 2 57 1 59 1 M END > ZINC02674799 > 13_R_26_12_15_14 > 100.975 > 8.933e-05 > 1 > 13_R_26_12_15_14 > 13_R_26_12_15_14 > ZINC02674799-920 $$$$ ZINC02674801 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.5135 17.6360 -5.7180 C 0 0 0 0 0 0 -1.8818 16.6472 -6.6506 C 0 0 0 0 0 0 -1.7009 15.2845 -6.3434 C 0 0 0 0 0 0 -1.1503 14.9073 -5.1006 C 0 0 0 0 0 0 -0.9661 13.5459 -4.7855 C 0 0 0 0 0 0 -0.4164 13.1572 -3.5468 C 0 0 0 0 0 0 -0.0484 14.1602 -2.6146 C 0 0 0 0 0 0 -0.2304 15.5222 -2.9239 C 0 0 0 0 0 0 -0.7801 15.9019 -4.1636 C 0 0 0 0 0 0 -0.9633 17.2648 -4.4758 C 0 0 0 0 0 0 -0.2746 11.8039 -3.3274 O 0 0 0 0 0 0 0.2902 11.3762 -2.0996 C 0 0 0 0 0 0 0.3188 9.8421 -2.1635 C 0 0 1 0 0 0 0.7440 9.5479 -3.1251 H 0 0 0 0 0 0 1.1197 9.2079 -0.9999 C 0 0 0 0 0 0 -0.1245 7.2354 -0.0743 C 0 0 0 0 0 0 -0.0905 5.7052 0.1337 C 0 0 0 0 0 0 0.0656 4.9667 -1.1251 N 0 0 0 0 0 0 1.1775 5.4444 -1.9556 C 0 0 0 0 0 0 1.1460 6.9739 -2.1728 C 0 0 0 0 0 0 -0.6049 3.8111 -1.3864 C 0 0 0 0 0 0 -0.8969 3.3638 -2.6983 C 0 0 0 0 0 0 -1.5969 2.1523 -2.8903 C 0 0 0 0 0 0 -1.9928 1.4011 -1.7683 C 0 0 0 0 0 0 -1.6833 1.8767 -0.4822 C 0 0 0 0 0 0 -1.0182 9.3998 -2.0878 O 0 0 0 0 0 0 -1.6533 18.6811 -5.9561 H 0 0 0 0 0 0 -2.3037 16.9361 -7.6029 H 0 0 0 0 0 0 -1.9876 14.5364 -7.0679 H 0 0 0 0 0 0 -1.2493 12.7909 -5.5036 H 0 0 0 0 0 0 0.3758 13.9222 -1.6522 H 0 0 0 0 0 0 0.0534 16.2782 -2.2056 H 0 0 0 0 0 0 -0.6845 18.0327 -3.7685 H 0 0 0 0 0 0 -0.2920 11.7269 -1.2448 H 0 0 0 0 0 0 1.3053 11.7676 -2.0085 H 0 0 0 0 0 0 0.8237 9.6643 -0.0530 H 0 0 0 0 0 0 2.1706 9.4728 -1.1312 H 0 0 0 0 0 0 -1.0694 7.4919 -0.5529 H 0 0 0 0 0 0 -0.1322 7.7334 0.8971 H 0 0 0 0 0 0 -1.0135 5.4095 0.6366 H 0 0 0 0 0 0 0.7255 5.4299 0.8041 H 0 0 0 0 0 0 2.1094 5.1598 -1.4635 H 0 0 0 0 0 0 1.2002 4.9429 -2.9233 H 0 0 0 0 0 0 0.3002 7.2112 -2.8208 H 0 0 0 0 0 0 2.0461 7.2898 -2.7041 H 0 0 0 0 0 0 -0.6222 3.9294 -3.5768 H 0 0 0 0 0 0 -1.8327 1.8006 -3.8864 H 0 0 0 0 0 0 -2.5300 0.4667 -1.8935 H 0 0 0 0 0 0 -1.9514 1.3503 0.4287 H 0 0 0 0 0 0 -1.5386 10.0027 -2.6176 H 0 0 0 0 0 0 1.0293 7.7161 -0.8869 N 0 3 0 0 0 0 1.8484 7.4762 -0.3449 H 0 0 0 0 0 0 -1.0131 3.0464 -0.3448 N 0 3 0 0 0 0 -0.8021 3.3304 0.6137 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 53 2 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC02674801 > 13_R_26_12_15_14 > 117.676 > 5.54512e-05 > 1 > 13_R_26_12_15_14 > 13_R_26_12_15_14 > ZINC02674801-921 $$$$ ZINC02674803 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.0145 17.3565 -4.5200 C 0 0 0 0 0 0 -0.8208 15.8830 -4.2066 C 0 0 0 0 0 0 -0.2498 15.5064 -2.9746 C 0 0 0 0 0 0 -0.0590 14.1482 -2.6592 C 0 0 0 0 0 0 -0.4399 13.1407 -3.5789 C 0 0 0 0 0 0 -1.0101 13.5247 -4.8086 C 0 0 0 0 0 0 -1.2039 14.8842 -5.1311 C 0 0 0 0 0 0 -1.8216 15.2551 -6.4683 C 0 0 0 0 0 0 -0.2922 11.7888 -3.3561 O 0 0 0 0 0 0 0.2911 11.3697 -2.1344 C 0 0 0 0 0 0 0.3200 9.8359 -2.1905 C 0 0 1 0 0 0 0.7337 9.5371 -3.1557 H 0 0 0 0 0 0 1.1356 9.2094 -1.0334 C 0 0 0 0 0 0 -0.0963 7.2428 -0.0801 C 0 0 0 0 0 0 -0.0612 5.7137 0.1351 C 0 0 0 0 0 0 0.0772 4.9692 -1.1223 N 0 0 0 0 0 0 1.1796 5.4407 -1.9686 C 0 0 0 0 0 0 1.1468 6.9690 -2.1938 C 0 0 0 0 0 0 -0.6020 3.8162 -1.3718 C 0 0 0 0 0 0 -0.9129 3.3668 -2.6786 C 0 0 0 0 0 0 -1.6210 2.1582 -2.8583 C 0 0 0 0 0 0 -2.0061 1.4119 -1.7292 C 0 0 0 0 0 0 -1.6779 1.8895 -0.4485 C 0 0 0 0 0 0 -1.0158 9.3939 -2.0965 O 0 0 0 0 0 0 -2.0691 17.5777 -4.6866 H 0 0 0 0 0 0 -0.6675 17.9893 -3.7027 H 0 0 0 0 0 0 -0.4573 17.6347 -5.4150 H 0 0 0 0 0 0 0.0458 16.2636 -2.2622 H 0 0 0 0 0 0 0.3818 13.9170 -1.7027 H 0 0 0 0 0 0 -1.3024 12.7626 -5.5158 H 0 0 0 0 0 0 -2.7459 15.8143 -6.3208 H 0 0 0 0 0 0 -1.1348 15.8715 -7.0491 H 0 0 0 0 0 0 -2.0582 14.3714 -7.0612 H 0 0 0 0 0 0 -0.2792 11.7247 -1.2734 H 0 0 0 0 0 0 1.3069 11.7628 -2.0605 H 0 0 0 0 0 0 0.8513 9.6715 -0.0856 H 0 0 0 0 0 0 2.1847 9.4738 -1.1794 H 0 0 0 0 0 0 -1.0474 7.4979 -0.5471 H 0 0 0 0 0 0 -0.0905 7.7458 0.8888 H 0 0 0 0 0 0 -0.9774 5.4215 0.6520 H 0 0 0 0 0 0 0.7637 5.4408 0.7956 H 0 0 0 0 0 0 2.1171 5.1580 -1.4861 H 0 0 0 0 0 0 1.1901 4.9338 -2.9337 H 0 0 0 0 0 0 0.2931 7.2034 -2.8325 H 0 0 0 0 0 0 2.0403 7.2813 -2.7381 H 0 0 0 0 0 0 -0.6467 3.9289 -3.5620 H 0 0 0 0 0 0 -1.8712 1.8050 -3.8504 H 0 0 0 0 0 0 -2.5493 0.4798 -1.8450 H 0 0 0 0 0 0 -1.9367 1.3668 0.4672 H 0 0 0 0 0 0 -1.5419 9.9976 -2.6200 H 0 0 0 0 0 0 1.0469 7.7184 -0.9105 N 0 3 0 0 0 0 1.8730 7.4816 -0.3780 H 0 0 0 0 0 0 -1.0004 3.0563 -0.3229 N 0 3 0 0 0 0 -0.7757 3.3420 0.6319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 53 2 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC02674803 > 11_R_24_10_13_12 > 109.497 > 9.51104e-05 > 1 > 11_R_24_10_13_12 > 11_R_24_10_13_12 > ZINC02674803-922 $$$$ ZINC02674807 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -2.1529 13.5185 -7.0149 C 0 0 0 0 0 0 -1.6016 12.7990 -5.7606 C 0 0 0 0 0 0 -0.6264 11.7192 -6.2776 C 0 0 0 0 0 0 -2.8170 12.1373 -5.0752 C 0 0 0 0 0 0 -0.8787 13.7592 -4.7782 C 0 0 0 0 0 0 -0.7760 15.1428 -5.0799 C 0 0 0 0 0 0 -0.1307 16.0404 -4.2132 C 0 0 0 0 0 0 0.4313 15.5750 -3.0173 C 0 0 0 0 0 0 0.3454 14.2118 -2.6925 C 0 0 0 0 0 0 -0.3042 13.2921 -3.5578 C 0 0 0 0 0 0 -0.3958 11.9485 -3.2565 O 0 0 0 0 0 0 0.1035 11.4776 -2.0174 C 0 0 0 0 0 0 -0.2104 9.9760 -1.9990 C 0 0 2 0 0 0 -1.2563 9.8265 -2.2763 H 0 0 0 0 0 0 0.0889 9.2952 -0.6508 C 0 0 0 0 0 0 1.2837 7.1937 -0.0214 C 0 0 0 0 0 0 1.5327 5.7242 -0.4287 C 0 0 0 0 0 0 0.2977 4.9389 -0.5603 N 0 0 0 0 0 0 -0.7518 5.5969 -1.3502 C 0 0 0 0 0 0 -0.9995 7.0636 -0.9324 C 0 0 0 0 0 0 0.2525 3.6092 -0.2686 C 0 0 0 0 0 0 -0.9445 2.9289 0.0652 C 0 0 0 0 0 0 -0.9135 1.5466 0.3529 C 0 0 0 0 0 0 0.3135 0.8602 0.3008 C 0 0 0 0 0 0 1.4801 1.5686 -0.0351 C 0 0 0 0 0 0 0.6194 9.3309 -2.9532 O 0 0 0 0 0 0 -1.3591 13.9908 -7.5956 H 0 0 0 0 0 0 -2.6564 12.8226 -7.6872 H 0 0 0 0 0 0 -2.8857 14.2843 -6.7559 H 0 0 0 0 0 0 -0.2515 11.0701 -5.4911 H 0 0 0 0 0 0 -1.1051 11.0744 -7.0156 H 0 0 0 0 0 0 0.2374 12.1776 -6.7614 H 0 0 0 0 0 0 -3.5109 12.8931 -4.7046 H 0 0 0 0 0 0 -3.3695 11.5061 -5.7722 H 0 0 0 0 0 0 -2.5437 11.5078 -4.2322 H 0 0 0 0 0 0 -1.1874 15.5637 -5.9836 H 0 0 0 0 0 0 -0.0680 17.0890 -4.4697 H 0 0 0 0 0 0 0.9284 16.2663 -2.3516 H 0 0 0 0 0 0 0.7966 13.9078 -1.7620 H 0 0 0 0 0 0 -0.4114 11.9786 -1.1954 H 0 0 0 0 0 0 1.1758 11.6592 -1.9208 H 0 0 0 0 0 0 -0.6846 9.5053 0.0907 H 0 0 0 0 0 0 1.0170 9.7145 -0.2562 H 0 0 0 0 0 0 0.9544 7.2403 1.0188 H 0 0 0 0 0 0 2.2251 7.7447 -0.0750 H 0 0 0 0 0 0 2.1913 5.2697 0.3142 H 0 0 0 0 0 0 2.0686 5.6855 -1.3791 H 0 0 0 0 0 0 -0.4490 5.5624 -2.3987 H 0 0 0 0 0 0 -1.6933 5.0497 -1.3044 H 0 0 0 0 0 0 -1.4786 7.0941 0.0484 H 0 0 0 0 0 0 -1.6977 7.5247 -1.6336 H 0 0 0 0 0 0 -1.8979 3.4328 0.1306 H 0 0 0 0 0 0 -1.8194 1.0146 0.6142 H 0 0 0 0 0 0 0.3592 -0.2024 0.5162 H 0 0 0 0 0 0 2.4603 1.1063 -0.1009 H 0 0 0 0 0 0 0.6403 9.9021 -3.7227 H 0 0 0 0 0 0 0.2655 7.8387 -0.8862 N 0 3 0 0 0 0 0.6365 7.8891 -1.8386 H 0 0 0 0 0 0 1.4043 2.8952 -0.3005 N 0 3 0 0 0 0 2.2828 3.3497 -0.5566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 57 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 25 59 2 0 0 0 26 56 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 M CHG 2 57 1 59 1 M END > ZINC02674807 > 13_S_26_12_15_14 > 109.308 > 6.99666e-05 > 1 > 13_S_26_12_15_14 > 13_S_26_12_15_14 > ZINC02674807-923 $$$$ ZINC02674980 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.3005 -2.8204 0.7700 C 0 0 0 0 0 0 -0.8648 -2.0328 0.7937 C 0 0 0 0 0 0 -0.8389 -0.7169 0.2919 C 0 0 0 0 0 0 0.3528 -0.1701 -0.2390 C 0 0 0 0 0 0 1.5182 -0.9720 -0.2554 C 0 0 0 0 0 0 1.4920 -2.2885 0.2445 C 0 0 0 0 0 0 0.3773 1.0988 -0.7189 N 0 0 0 0 0 0 -0.7038 1.6442 -1.5408 C 0 0 0 0 0 0 -1.0770 3.0707 -1.1074 C 0 0 0 0 0 0 1.1981 3.3866 -0.2031 C 0 0 0 0 0 0 1.5635 1.9499 -0.6170 C 0 0 0 0 0 0 -0.1666 5.3723 -0.8227 C 0 0 0 0 0 0 -0.5933 6.0370 -2.1424 C 0 0 1 0 0 0 -1.6109 5.7457 -2.4102 H 0 0 0 0 0 0 -0.4927 7.5665 -2.1236 C 0 0 0 0 0 0 -0.9933 8.0044 -3.3736 O 0 0 0 0 0 0 -0.9471 9.4201 -3.5186 C 0 0 0 0 0 0 -1.4671 9.8945 -4.8641 C 0 0 0 0 0 0 -2.2417 9.0461 -5.6861 C 0 0 0 0 0 0 -2.7265 9.5089 -6.9258 C 0 0 0 0 0 0 -2.4435 10.8227 -7.3470 C 0 0 0 0 0 0 -1.6784 11.6743 -6.5266 C 0 0 0 0 0 0 -1.1937 11.2131 -5.2878 C 0 0 0 0 0 0 -0.4635 12.0405 -4.5028 F 0 0 0 0 0 0 0.3014 5.5694 -3.1331 O 0 0 0 0 0 0 0.2805 -3.8313 1.1534 H 0 0 0 0 0 0 -1.7796 -2.4396 1.2004 H 0 0 0 0 0 0 -1.7461 -0.1351 0.3417 H 0 0 0 0 0 0 2.4443 -0.6011 -0.6679 H 0 0 0 0 0 0 2.3868 -2.8940 0.2206 H 0 0 0 0 0 0 -0.3714 1.6460 -2.5806 H 0 0 0 0 0 0 -1.5891 1.0073 -1.5228 H 0 0 0 0 0 0 -1.5444 3.0445 -0.1213 H 0 0 0 0 0 0 -1.8184 3.4716 -1.7995 H 0 0 0 0 0 0 0.8662 3.3954 0.8368 H 0 0 0 0 0 0 2.0913 4.0113 -0.2568 H 0 0 0 0 0 0 2.2667 1.5457 0.1138 H 0 0 0 0 0 0 2.0815 1.9481 -1.5780 H 0 0 0 0 0 0 -0.9188 5.5025 -0.0425 H 0 0 0 0 0 0 0.7378 5.8695 -0.4667 H 0 0 0 0 0 0 -1.0986 7.9793 -1.3148 H 0 0 0 0 0 0 0.5372 7.8971 -1.9735 H 0 0 0 0 0 0 -1.5403 9.8970 -2.7366 H 0 0 0 0 0 0 0.0818 9.7659 -3.4025 H 0 0 0 0 0 0 -2.4697 8.0393 -5.3699 H 0 0 0 0 0 0 -3.3182 8.8580 -7.5543 H 0 0 0 0 0 0 -2.8155 11.1799 -8.2970 H 0 0 0 0 0 0 -1.4624 12.6843 -6.8435 H 0 0 0 0 0 0 0.1954 6.1521 -3.8840 H 0 0 0 0 0 0 0.1261 3.9396 -1.0676 N 0 3 0 0 0 0 0.4966 3.9647 -2.0150 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 50 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02674980 > 13_S_25_15_12_14 > 43.7869 > 8.71446e-05 > 1 > 13_S_25_15_12_14 > 13_S_25_15_12_14 > ZINC02674980-924 $$$$ ZINC02674981 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.1991 3.5514 5.3973 C 0 0 0 0 0 0 -2.7508 2.4027 4.8016 C 0 0 0 0 0 0 -2.5337 2.1416 3.4347 C 0 0 0 0 0 0 -1.7609 3.0248 2.6449 C 0 0 0 0 0 0 -1.2102 4.1756 3.2564 C 0 0 0 0 0 0 -1.4288 4.4378 4.6228 C 0 0 0 0 0 0 -1.5496 2.7704 1.3290 N 0 0 0 0 0 0 -2.6115 2.2839 0.4471 C 0 0 0 0 0 0 -2.1127 1.1515 -0.4645 C 0 0 0 0 0 0 0.1894 2.0231 -0.2806 C 0 0 0 0 0 0 -0.3076 3.1432 0.6506 C 0 0 0 0 0 0 -0.4347 0.5955 -2.2200 C 0 0 0 0 0 0 -1.2564 0.7948 -3.5048 C 0 0 2 0 0 0 -2.2634 0.3899 -3.3860 H 0 0 0 0 0 0 -0.6087 0.1837 -4.7526 C 0 0 0 0 0 0 -1.5284 0.3909 -5.8090 O 0 0 0 0 0 0 -1.0560 -0.1107 -7.0551 C 0 0 0 0 0 0 -2.0310 0.1238 -8.1953 C 0 0 0 0 0 0 -3.3811 0.4543 -7.9432 C 0 0 0 0 0 0 -4.2742 0.6553 -9.0147 C 0 0 0 0 0 0 -3.8232 0.5219 -10.3423 C 0 0 0 0 0 0 -2.4798 0.1846 -10.5976 C 0 0 0 0 0 0 -1.5869 -0.0166 -9.5279 C 0 0 0 0 0 0 -0.2982 -0.3463 -9.7825 F 0 0 0 0 0 0 -1.3375 2.1913 -3.7148 O 0 0 0 0 0 0 -2.3671 3.7532 6.4463 H 0 0 0 0 0 0 -3.3398 1.7195 5.3968 H 0 0 0 0 0 0 -2.9570 1.2425 3.0146 H 0 0 0 0 0 0 -0.6295 4.8855 2.6871 H 0 0 0 0 0 0 -1.0087 5.3236 5.0776 H 0 0 0 0 0 0 -2.9604 3.1228 -0.1583 H 0 0 0 0 0 0 -3.4855 1.9509 1.0084 H 0 0 0 0 0 0 -2.9043 0.8820 -1.1646 H 0 0 0 0 0 0 -1.9026 0.2635 0.1345 H 0 0 0 0 0 0 0.5427 1.1800 0.3161 H 0 0 0 0 0 0 1.0443 2.3879 -0.8525 H 0 0 0 0 0 0 0.4768 3.3654 1.3768 H 0 0 0 0 0 0 -0.4766 4.0629 0.0874 H 0 0 0 0 0 0 0.6153 0.7816 -2.4540 H 0 0 0 0 0 0 -0.4934 -0.4325 -1.8578 H 0 0 0 0 0 0 0.3545 0.6494 -4.9711 H 0 0 0 0 0 0 -0.4398 -0.8854 -4.6106 H 0 0 0 0 0 0 -0.1074 0.3677 -7.3056 H 0 0 0 0 0 0 -0.8695 -1.1834 -6.9814 H 0 0 0 0 0 0 -3.7387 0.5528 -6.9293 H 0 0 0 0 0 0 -5.3068 0.9093 -8.8201 H 0 0 0 0 0 0 -4.5070 0.6745 -11.1654 H 0 0 0 0 0 0 -2.1304 0.0769 -11.6142 H 0 0 0 0 0 0 -1.6293 2.3082 -4.6180 H 0 0 0 0 0 0 -0.8872 1.5647 -1.1933 N 0 3 0 0 0 0 -1.1468 2.3645 -1.7662 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 50 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02674981 > 13_R_25_15_12_14 > 43.7869 > 0.000106534 > 1 > 13_R_25_15_12_14 > 13_R_25_15_12_14 > ZINC02674981-925 $$$$ ZINC02677482 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 3.6219 3.2395 -0.3146 C 0 0 0 0 0 0 3.6289 1.7326 -0.4709 C 0 0 0 0 0 0 4.8445 1.0472 -0.6663 C 0 0 0 0 0 0 4.8498 -0.3533 -0.8152 C 0 0 0 0 0 0 3.6433 -1.0846 -0.7603 C 0 0 0 0 0 0 2.4237 -0.3889 -0.5827 C 0 0 0 0 0 0 2.4186 1.0119 -0.4350 C 0 0 0 0 0 0 3.6681 -2.5746 -0.9324 C 0 0 0 0 0 0 4.4746 -3.1032 -1.7045 O 0 0 0 0 0 0 2.7795 -3.2433 -0.1707 N 0 0 0 0 0 0 2.6190 -4.6349 -0.0685 C 0 0 0 0 0 0 1.3773 -5.1423 0.1177 C 0 0 0 0 0 0 0.8736 -6.4744 0.3007 C 0 0 0 0 0 0 -0.4054 -6.9514 0.3901 C 0 0 0 0 0 0 -0.3073 -8.3588 0.5698 C 0 0 0 0 0 0 1.0272 -8.6441 0.5750 C 0 0 0 0 0 0 1.7573 -7.5088 0.4037 O 0 0 0 0 0 0 3.8050 -5.4798 -0.1280 C 0 0 0 0 0 0 4.7692 -5.4060 0.6306 O 0 0 0 0 0 0 3.8343 -6.2337 -1.2330 N 0 0 0 0 0 0 5.0384 -6.8987 -1.7080 C 0 0 0 0 0 0 6.0692 -5.8605 -2.2175 C 0 0 0 0 0 0 7.3287 -7.3187 -3.7845 C 0 0 0 0 0 0 8.4400 -5.4236 -2.6856 C 0 0 0 0 0 0 3.5201 3.7191 -1.2884 H 0 0 0 0 0 0 2.7928 3.5632 0.3155 H 0 0 0 0 0 0 4.5471 3.5890 0.1449 H 0 0 0 0 0 0 5.7764 1.5936 -0.7050 H 0 0 0 0 0 0 5.7875 -0.8684 -0.9677 H 0 0 0 0 0 0 1.4796 -0.9136 -0.5718 H 0 0 0 0 0 0 1.4813 1.5338 -0.3004 H 0 0 0 0 0 0 2.1724 -2.6744 0.3970 H 0 0 0 0 0 0 0.5794 -4.4145 0.1511 H 0 0 0 0 0 0 -1.3086 -6.3600 0.3396 H 0 0 0 0 0 0 -1.1115 -9.0716 0.6872 H 0 0 0 0 0 0 1.5989 -9.5544 0.6872 H 0 0 0 0 0 0 2.9969 -6.2487 -1.7976 H 0 0 0 0 0 0 5.4546 -7.4998 -0.8965 H 0 0 0 0 0 0 4.7445 -7.5895 -2.4981 H 0 0 0 0 0 0 5.6624 -5.3042 -3.0645 H 0 0 0 0 0 0 6.2498 -5.1200 -1.4364 H 0 0 0 0 0 0 7.0045 -6.7539 -4.6606 H 0 0 0 0 0 0 8.3115 -7.7396 -4.0036 H 0 0 0 0 0 0 6.6469 -8.1590 -3.6518 H 0 0 0 0 0 0 8.5353 -4.8592 -1.7560 H 0 0 0 0 0 0 9.4119 -5.8764 -2.8891 H 0 0 0 0 0 0 8.2224 -4.7149 -3.4869 H 0 0 0 0 0 0 7.3802 -6.4563 -2.5780 N 0 3 0 0 0 0 7.6434 -7.0408 -1.7949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 48 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 48 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02677482 > -2.13191 > 0.000138511 > 1 > ZINC02677482-926 $$$$ ZINC02678702 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 4.0296 3.1282 -0.7022 C 0 0 0 0 0 0 3.9482 1.6180 -0.7917 C 0 0 0 0 0 0 5.1042 0.8624 -1.0714 C 0 0 0 0 0 0 5.0270 -0.5412 -1.1579 C 0 0 0 0 0 0 3.7974 -1.2053 -0.9561 C 0 0 0 0 0 0 2.6362 -0.4400 -0.6940 C 0 0 0 0 0 0 2.7136 0.9640 -0.6086 C 0 0 0 0 0 0 3.7330 -2.7003 -1.0637 C 0 0 0 0 0 0 4.4378 -3.3022 -1.8810 O 0 0 0 0 0 0 2.8872 -3.2919 -0.1970 N 0 0 0 0 0 0 2.6743 -4.6686 -0.0292 C 0 0 0 0 0 0 1.4170 -5.1116 0.2136 C 0 0 0 0 0 0 0.8424 -6.3983 0.4989 C 0 0 0 0 0 0 -0.4464 -6.7725 0.2131 C 0 0 0 0 0 0 -0.7414 -8.1127 0.6003 C 0 0 0 0 0 0 0.3280 -8.7475 1.1745 C 0 0 0 0 0 0 1.7236 -7.7101 1.2543 S 0 0 0 0 0 0 3.8262 -5.5580 -0.1088 C 0 0 0 0 0 0 4.8601 -5.4470 0.5464 O 0 0 0 0 0 0 3.7254 -6.4229 -1.1244 N 0 0 0 0 0 0 4.8624 -7.1645 -1.6490 C 0 0 0 0 0 0 5.8557 -6.2084 -2.3565 C 0 0 0 0 0 0 6.9211 -7.8432 -3.8932 C 0 0 0 0 0 0 8.1739 -5.8849 -3.0998 C 0 0 0 0 0 0 3.8565 3.5737 -1.6821 H 0 0 0 0 0 0 3.2827 3.5195 -0.0107 H 0 0 0 0 0 0 5.0111 3.4463 -0.3492 H 0 0 0 0 0 0 6.0534 1.3570 -1.2229 H 0 0 0 0 0 0 5.9191 -1.1107 -1.3761 H 0 0 0 0 0 0 1.6734 -0.9135 -0.5695 H 0 0 0 0 0 0 1.8203 1.5392 -0.4084 H 0 0 0 0 0 0 2.3584 -2.6754 0.3984 H 0 0 0 0 0 0 0.6605 -4.3397 0.2315 H 0 0 0 0 0 0 -1.1879 -6.1387 -0.2526 H 0 0 0 0 0 0 -1.7166 -8.5551 0.4505 H 0 0 0 0 0 0 0.3775 -9.7543 1.5669 H 0 0 0 0 0 0 2.8371 -6.4568 -1.6051 H 0 0 0 0 0 0 5.3473 -7.6974 -0.8281 H 0 0 0 0 0 0 4.4770 -7.9184 -2.3353 H 0 0 0 0 0 0 5.3753 -5.7218 -3.2079 H 0 0 0 0 0 0 6.1299 -5.4034 -1.6726 H 0 0 0 0 0 0 6.5193 -7.3549 -4.7830 H 0 0 0 0 0 0 7.8684 -8.3104 -4.1678 H 0 0 0 0 0 0 6.2411 -8.6478 -3.6121 H 0 0 0 0 0 0 8.3742 -5.2380 -2.2435 H 0 0 0 0 0 0 9.1113 -6.3821 -3.3546 H 0 0 0 0 0 0 7.8887 -5.2492 -3.9402 H 0 0 0 0 0 0 7.1117 -6.8725 -2.7872 N 0 3 0 0 0 0 7.4430 -7.3876 -1.9816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 48 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 48 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02678702 > 3.49171 > 7.77381e-05 > 1 > ZINC02678702-927 $$$$ ZINC02678704 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -6.6853 6.7117 -1.0821 C 0 0 0 0 0 0 -5.5237 7.4625 0.9474 C 0 0 0 0 0 0 -4.6573 5.5205 -0.2839 C 0 0 0 0 0 0 -4.1374 5.0067 -1.6486 C 0 0 0 0 0 0 -3.2927 3.8356 -1.4636 N 0 0 0 0 0 0 -2.0687 3.8908 -0.9216 C 0 0 0 0 0 0 -1.5179 4.9723 -0.7262 O 0 0 0 0 0 0 -1.5126 2.5793 -0.5787 C 0 0 0 0 0 0 -0.1824 2.4068 -0.7633 C 0 0 0 0 0 0 0.7053 1.2931 -0.5568 C 0 0 0 0 0 0 2.0570 1.3095 -0.7943 C 0 0 0 0 0 0 2.6966 0.0688 -0.5037 C 0 0 0 0 0 0 1.8256 -0.8838 -0.0459 C 0 0 0 0 0 0 0.1980 -0.2748 0.0394 S 0 0 0 0 0 0 -2.3014 1.5241 -0.0844 N 0 0 0 0 0 0 -3.3958 1.5757 0.6977 C 0 0 0 0 0 0 -3.9669 2.6125 1.0438 O 0 0 0 0 0 0 -3.8732 0.2412 1.1907 C 0 0 0 0 0 0 -3.7761 -0.9167 0.3812 C 0 0 0 0 0 0 -4.2402 -2.1586 0.8578 C 0 0 0 0 0 0 -4.8124 -2.2530 2.1403 C 0 0 0 0 0 0 -4.9265 -1.1042 2.9454 C 0 0 0 0 0 0 -4.4632 0.1382 2.4700 C 0 0 0 0 0 0 -7.3608 6.0266 -0.5664 H 0 0 0 0 0 0 -7.1748 7.6857 -1.1360 H 0 0 0 0 0 0 -6.5650 6.3608 -2.1073 H 0 0 0 0 0 0 -4.5495 7.6205 1.4141 H 0 0 0 0 0 0 -6.0007 8.4399 0.8582 H 0 0 0 0 0 0 -6.1254 6.8534 1.6247 H 0 0 0 0 0 0 -5.2969 4.7703 0.1855 H 0 0 0 0 0 0 -3.8114 5.6559 0.3929 H 0 0 0 0 0 0 -3.5690 5.7802 -2.1697 H 0 0 0 0 0 0 -4.9604 4.7215 -2.3039 H 0 0 0 0 0 0 -3.6879 2.9166 -1.5983 H 0 0 0 0 0 0 0.3515 3.2691 -1.1447 H 0 0 0 0 0 0 2.6108 2.1614 -1.1630 H 0 0 0 0 0 0 3.7595 -0.0773 -0.6378 H 0 0 0 0 0 0 2.0417 -1.9018 0.2493 H 0 0 0 0 0 0 -1.8769 0.6114 -0.1543 H 0 0 0 0 0 0 -3.3542 -0.8703 -0.6124 H 0 0 0 0 0 0 -4.1613 -3.0419 0.2395 H 0 0 0 0 0 0 -5.1678 -3.2063 2.5057 H 0 0 0 0 0 0 -5.3696 -1.1771 3.9287 H 0 0 0 0 0 0 -4.5557 1.0148 3.0961 H 0 0 0 0 0 0 -5.3823 6.8130 -0.3789 N 0 3 0 0 0 0 -4.7888 7.4257 -0.9237 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 45 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02678704 > -0.525981 > 7.12259e-05 > 1 > ZINC02678704-928 $$$$ ZINC02679933 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.8039 10.5008 -0.7161 C 0 0 0 0 0 0 3.5191 9.7392 0.4097 C 0 0 0 0 0 0 3.2019 10.3350 1.7893 C 0 0 0 0 0 0 3.2085 8.2489 0.3603 C 0 0 0 0 0 0 4.2424 7.3179 0.1341 C 0 0 0 0 0 0 3.9595 5.9397 0.0872 C 0 0 0 0 0 0 2.6449 5.4655 0.2646 C 0 0 0 0 0 0 1.6065 6.4028 0.4923 C 0 0 0 0 0 0 1.8896 7.7817 0.5390 C 0 0 0 0 0 0 2.4615 4.1014 0.2023 O 0 0 0 0 0 0 1.1523 3.5901 0.3878 C 0 0 0 0 0 0 1.2678 2.0643 0.2697 C 0 0 1 0 0 0 2.1079 1.7208 0.8765 H 0 0 0 0 0 0 -0.0202 1.3231 0.6680 C 0 0 0 0 0 0 -1.3040 -0.6179 -0.2087 C 0 0 0 0 0 0 -1.1653 -1.9789 -0.9104 C 0 0 0 0 0 0 -0.3125 -2.9057 -0.1625 N 0 0 0 0 0 0 0.9756 -2.3606 0.2703 C 0 0 0 0 0 0 0.8206 -1.0027 0.9754 C 0 0 0 0 0 0 -0.5480 -4.2458 -0.1525 C 0 0 0 0 0 0 -0.2675 -4.9937 1.0150 C 0 0 0 0 0 0 -0.5029 -6.3817 1.0579 C 0 0 0 0 0 0 -1.0217 -7.0441 -0.0693 C 0 0 0 0 0 0 -1.3040 -6.3147 -1.2388 C 0 0 0 0 0 0 -1.0704 -4.9273 -1.2856 C 0 0 0 0 0 0 -1.3343 -4.2620 -2.4372 F 0 0 0 0 0 0 1.5057 1.7360 -1.0874 O 0 0 0 0 0 0 1.7197 10.4410 -0.6214 H 0 0 0 0 0 0 3.0770 11.5564 -0.7105 H 0 0 0 0 0 0 3.0749 10.0980 -1.6926 H 0 0 0 0 0 0 4.5913 9.8613 0.2474 H 0 0 0 0 0 0 3.7527 9.8156 2.5743 H 0 0 0 0 0 0 3.4815 11.3879 1.8354 H 0 0 0 0 0 0 2.1404 10.2658 2.0269 H 0 0 0 0 0 0 5.2595 7.6555 -0.0052 H 0 0 0 0 0 0 4.7643 5.2407 -0.0868 H 0 0 0 0 0 0 0.5817 6.0988 0.6344 H 0 0 0 0 0 0 1.0876 8.4845 0.7128 H 0 0 0 0 0 0 0.4556 3.9914 -0.3510 H 0 0 0 0 0 0 0.7927 3.8603 1.3825 H 0 0 0 0 0 0 -0.8670 1.8488 0.2222 H 0 0 0 0 0 0 -0.1788 1.3409 1.7478 H 0 0 0 0 0 0 -1.9063 -0.7284 0.6949 H 0 0 0 0 0 0 -1.8407 0.0676 -0.8668 H 0 0 0 0 0 0 -0.7479 -1.8469 -1.9107 H 0 0 0 0 0 0 -2.1607 -2.4074 -1.0465 H 0 0 0 0 0 0 1.6095 -2.2507 -0.6118 H 0 0 0 0 0 0 1.5051 -3.0540 0.9253 H 0 0 0 0 0 0 1.8104 -0.5928 1.1794 H 0 0 0 0 0 0 0.3313 -1.1437 1.9408 H 0 0 0 0 0 0 0.1150 -4.5113 1.9015 H 0 0 0 0 0 0 -0.2885 -6.9403 1.9584 H 0 0 0 0 0 0 -1.2024 -8.1098 -0.0388 H 0 0 0 0 0 0 -1.6974 -6.8190 -2.1093 H 0 0 0 0 0 0 2.1687 2.3433 -1.4110 H 0 0 0 0 0 0 0.0248 -0.0642 0.1459 N 0 3 0 0 0 0 0.5344 0.0578 -0.7264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 56 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02679933 > 12_R_27_11_14_13 > 48.2345 > 7.54935e-05 > 1 > 12_R_27_11_14_13 > 12_R_27_11_14_13 > ZINC02679933-929 $$$$ ZINC02680219 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.0132 2.0957 -0.9444 C 0 0 0 0 0 0 -1.3946 1.5371 -0.7054 C 0 0 0 0 0 0 -1.3835 0.1191 -0.7892 O 0 0 0 0 0 0 -1.1916 -0.6498 0.2974 C 0 0 0 0 0 0 -1.0965 -0.1717 1.4342 O 0 0 0 0 0 0 -1.1668 -2.1016 0.0185 C 0 0 0 0 0 0 -0.8799 -2.7180 -1.2599 C 0 0 0 0 0 0 -0.9789 -4.0815 -1.2179 C 0 0 0 0 0 0 -1.3702 -4.6635 0.3615 S 0 0 0 0 0 0 -1.4232 -3.0358 1.0156 C 0 0 0 0 0 0 -1.6780 -2.7583 2.3272 N 0 0 0 0 0 0 -2.0186 -3.5807 3.3321 C 0 0 0 0 0 0 -2.2163 -4.7918 3.2424 O 0 0 0 0 0 0 -2.1932 -2.9579 4.7116 C 0 0 0 0 0 0 -3.5508 -3.8938 6.5700 C 0 0 0 0 0 0 -3.6535 -4.9041 7.7295 C 0 0 0 0 0 0 -2.8977 -4.4484 8.9903 C 0 0 0 0 0 0 -1.3687 -4.5296 8.8817 C 0 0 0 0 0 0 -0.7752 -3.7898 7.6709 C 0 0 0 0 0 0 -1.0862 -4.4902 6.3341 C 0 0 0 0 0 0 -0.5036 -1.9870 -2.4698 C 0 0 0 0 0 0 -1.4056 -1.8968 -3.5498 C 0 0 0 0 0 0 -1.0458 -1.1935 -4.7161 C 0 0 0 0 0 0 0.2203 -0.5837 -4.8089 C 0 0 0 0 0 0 1.1281 -0.6802 -3.7366 C 0 0 0 0 0 0 0.7677 -1.3828 -2.5701 C 0 0 0 0 0 0 0.0059 3.1856 -0.9229 H 0 0 0 0 0 0 0.7123 1.7523 -0.1818 H 0 0 0 0 0 0 0.3957 1.7850 -1.9173 H 0 0 0 0 0 0 -2.0687 1.9146 -1.4745 H 0 0 0 0 0 0 -1.7926 1.8806 0.2506 H 0 0 0 0 0 0 -0.8202 -4.7799 -2.0282 H 0 0 0 0 0 0 -1.5779 -1.7734 2.5500 H 0 0 0 0 0 0 -1.3471 -2.3162 4.9638 H 0 0 0 0 0 0 -3.0804 -2.3233 4.6741 H 0 0 0 0 0 0 -3.5822 -2.8779 6.9686 H 0 0 0 0 0 0 -4.4347 -3.9937 5.9372 H 0 0 0 0 0 0 -3.3585 -5.9097 7.4257 H 0 0 0 0 0 0 -4.7072 -4.9864 8.0033 H 0 0 0 0 0 0 -3.2122 -5.0686 9.8322 H 0 0 0 0 0 0 -3.1954 -3.4328 9.2574 H 0 0 0 0 0 0 -1.0559 -5.5754 8.8682 H 0 0 0 0 0 0 -0.9378 -4.1146 9.7951 H 0 0 0 0 0 0 0.3088 -3.7829 7.8001 H 0 0 0 0 0 0 -1.0717 -2.7399 7.6600 H 0 0 0 0 0 0 -1.1141 -5.5714 6.4798 H 0 0 0 0 0 0 -0.2607 -4.3302 5.6378 H 0 0 0 0 0 0 -2.3783 -2.3624 -3.4827 H 0 0 0 0 0 0 -1.7403 -1.1231 -5.5410 H 0 0 0 0 0 0 0.4969 -0.0464 -5.7051 H 0 0 0 0 0 0 2.1018 -0.2177 -3.8111 H 0 0 0 0 0 0 1.4691 -1.4574 -1.7521 H 0 0 0 0 0 0 -2.3602 -4.0601 5.6922 N 0 3 0 0 0 0 -2.5754 -4.8207 5.0458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02680219 > 32.0833 > 8.94351e-05 > 1 > ZINC02680219-930 $$$$ ZINC02684079 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -8.7231 1.2085 1.2017 C 0 0 0 0 0 0 -7.7207 2.3630 1.3599 C 0 0 0 0 0 0 -8.2870 3.8485 -0.5393 C 0 0 0 0 0 0 -8.2101 3.9000 -2.0739 C 0 0 0 0 0 0 -5.9196 3.5159 0.1102 C 0 0 0 0 0 0 -4.8033 2.4564 0.0249 C 0 0 0 0 0 0 -3.4124 3.1039 0.0657 C 0 0 0 0 0 0 -2.3365 2.1281 -0.0132 N 0 0 0 0 0 0 -1.0225 2.4244 0.0306 C 0 0 0 0 0 0 -0.0187 1.4504 -0.0580 C 0 0 0 0 0 0 0.1068 0.0329 -0.1967 C 0 0 0 0 0 0 1.3620 -0.3404 -0.2162 N 0 0 0 0 0 0 2.1080 0.7996 -0.1041 N 0 0 0 0 0 0 1.3073 1.9393 0.0036 C 0 0 0 0 0 0 1.6682 3.2411 0.1436 N 0 0 0 0 0 0 0.6114 4.0376 0.2180 C 0 0 0 0 0 0 -0.6787 3.7131 0.1680 N 0 0 0 0 0 0 3.5282 0.7014 -0.0943 C 0 0 0 0 0 0 4.3363 1.7426 -0.6080 C 0 0 0 0 0 0 5.7406 1.6317 -0.5978 C 0 0 0 0 0 0 6.3540 0.4769 -0.0776 C 0 0 0 0 0 0 5.5611 -0.5687 0.4307 C 0 0 0 0 0 0 4.1568 -0.4578 0.4208 C 0 0 0 0 0 0 -9.6531 1.5198 0.7254 H 0 0 0 0 0 0 -8.3048 0.3871 0.6182 H 0 0 0 0 0 0 -8.9909 0.8014 2.1784 H 0 0 0 0 0 0 -6.8640 1.9780 1.9147 H 0 0 0 0 0 0 -8.1427 3.1550 1.9823 H 0 0 0 0 0 0 -9.2969 3.5329 -0.2741 H 0 0 0 0 0 0 -8.1689 4.8479 -0.1152 H 0 0 0 0 0 0 -8.9847 4.5584 -2.4711 H 0 0 0 0 0 0 -7.2560 4.2833 -2.4365 H 0 0 0 0 0 0 -8.3689 2.9170 -2.5196 H 0 0 0 0 0 0 -5.8150 4.1136 1.0183 H 0 0 0 0 0 0 -5.7757 4.2122 -0.7171 H 0 0 0 0 0 0 -4.9055 1.8862 -0.9001 H 0 0 0 0 0 0 -4.8828 1.7428 0.8457 H 0 0 0 0 0 0 -3.2879 3.6780 0.9862 H 0 0 0 0 0 0 -3.2947 3.8107 -0.7583 H 0 0 0 0 0 0 -2.5617 1.1527 -0.1286 H 0 0 0 0 0 0 -0.6686 -0.7145 -0.2768 H 0 0 0 0 0 0 0.8256 5.0902 0.3305 H 0 0 0 0 0 0 3.8902 2.6358 -1.0194 H 0 0 0 0 0 0 6.3476 2.4344 -0.9913 H 0 0 0 0 0 0 7.4316 0.3922 -0.0705 H 0 0 0 0 0 0 6.0293 -1.4576 0.8282 H 0 0 0 0 0 0 3.5634 -1.2698 0.8153 H 0 0 0 0 0 0 -7.2829 2.9176 0.0481 N 0 3 0 0 0 0 -7.2210 2.1332 -0.5864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 48 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02684079 > -42.3221 > 0.000102042 > 1 > ZINC02684079-931 $$$$ ZINC02686941 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.9863 11.2527 -3.7269 C 0 0 0 0 0 0 -6.2729 10.1057 -2.9643 C 0 0 0 0 0 0 -5.2962 9.5689 -2.1044 C 0 0 0 0 0 0 -4.0266 10.1763 -2.0021 C 0 0 0 0 0 0 -3.7404 11.3311 -2.7719 C 0 0 0 0 0 0 -4.7221 11.8635 -3.6328 C 0 0 0 0 0 0 -2.3706 11.9806 -2.7090 C 0 0 0 0 0 0 -1.5930 11.5713 -1.4514 C 0 0 0 0 0 0 -2.9974 9.5886 -1.0457 C 0 0 0 0 0 0 -0.6073 9.5647 -0.3511 C 0 0 0 0 0 0 -0.2061 8.1458 -0.7862 C 0 0 2 0 0 0 -0.9987 7.4323 -0.5515 H 0 0 0 0 0 0 1.1099 7.6548 -0.1706 C 0 0 0 0 0 0 1.2501 6.3141 -0.5991 O 0 0 0 0 0 0 2.3885 5.6611 -0.0509 C 0 0 0 0 0 0 2.3818 4.1894 -0.4886 C 0 0 1 0 0 0 2.2191 4.1329 -1.5664 H 0 0 0 0 0 0 3.6945 3.4659 -0.1327 C 0 0 0 0 0 0 3.6446 2.1288 -0.6145 O 0 0 0 0 0 0 2.4750 1.4653 -0.3236 C 0 0 0 0 0 0 2.4369 0.0630 -0.4449 C 0 0 0 0 0 0 1.2583 -0.6438 -0.1364 C 0 0 0 0 0 0 0.1118 0.0520 0.2936 C 0 0 0 0 0 0 0.1403 1.4559 0.4054 C 0 0 0 0 0 0 1.3121 2.1691 0.0864 C 0 0 0 0 0 0 1.3084 3.5416 0.1898 O 0 0 0 0 0 0 -0.0267 8.1988 -2.1874 O 0 0 0 0 0 0 -6.7377 11.6624 -4.3880 H 0 0 0 0 0 0 -7.2457 9.6393 -3.0405 H 0 0 0 0 0 0 -5.5382 8.6898 -1.5232 H 0 0 0 0 0 0 -4.5145 12.7397 -4.2321 H 0 0 0 0 0 0 -1.8185 11.6966 -3.6066 H 0 0 0 0 0 0 -2.4790 13.0664 -2.7428 H 0 0 0 0 0 0 -2.0270 12.0429 -0.5676 H 0 0 0 0 0 0 -0.5689 11.9381 -1.5375 H 0 0 0 0 0 0 -3.0147 8.5020 -1.1416 H 0 0 0 0 0 0 -3.3083 9.8277 -0.0272 H 0 0 0 0 0 0 -0.9618 9.5847 0.6810 H 0 0 0 0 0 0 0.2840 10.1939 -0.3849 H 0 0 0 0 0 0 1.0549 7.6953 0.9189 H 0 0 0 0 0 0 1.9603 8.2614 -0.4883 H 0 0 0 0 0 0 2.3913 5.7260 1.0386 H 0 0 0 0 0 0 3.2920 6.1552 -0.4116 H 0 0 0 0 0 0 3.8624 3.4643 0.9455 H 0 0 0 0 0 0 4.5467 3.9672 -0.5920 H 0 0 0 0 0 0 3.3187 -0.4717 -0.7665 H 0 0 0 0 0 0 1.2368 -1.7207 -0.2252 H 0 0 0 0 0 0 -0.7903 -0.4918 0.5350 H 0 0 0 0 0 0 -0.7413 1.9881 0.7297 H 0 0 0 0 0 0 0.4022 7.3801 -2.4329 H 0 0 0 0 0 0 -1.6240 10.0976 -1.2914 N 0 3 2 0 0 0 -1.3209 9.6884 -2.1732 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 51 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02686941 > 11_R_27_13_10_12 > 16_S_26_18_15_17 > 51_R_10_9_8_52 > 33.829 > 6.07834e-05 > 1 > 11_R_27_13_10_12 > 16_S_26_18_15_17 > 51_R_10_9_8_52 > 11_R_27_13_10_12 > 16_S_26_18_15_17 > 51_R_10_9_8_52 > ZINC02686941-932 $$$$ ZINC02686960 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 14.2465 -4.1068 -2.9098 C 0 0 0 0 0 0 14.8145 -3.2154 -1.9812 C 0 0 0 0 0 0 14.0396 -2.7186 -0.9163 C 0 0 0 0 0 0 12.6914 -3.1104 -0.7737 C 0 0 0 0 0 0 12.1216 -4.0081 -1.7110 C 0 0 0 0 0 0 12.9024 -4.5012 -2.7767 C 0 0 0 0 0 0 10.6640 -4.4167 -1.6013 C 0 0 0 0 0 0 10.0990 -4.1643 -0.1977 C 0 0 0 0 0 0 11.8829 -2.5752 0.4011 C 0 0 0 0 0 0 9.6163 -2.2939 1.3795 C 0 0 0 0 0 0 8.2657 -1.7764 0.8577 C 0 0 1 0 0 0 7.6121 -2.6076 0.5854 H 0 0 0 0 0 0 7.5315 -0.8546 1.8386 C 0 0 0 0 0 0 6.2988 -0.5448 1.2166 O 0 0 0 0 0 0 5.4875 0.3308 1.9879 C 0 0 0 0 0 0 4.1884 0.6620 1.2798 C 0 0 0 0 0 0 3.5294 -0.3265 0.5016 C 0 0 0 0 0 0 2.3093 -0.0381 -0.1523 C 0 0 0 0 0 0 1.7749 1.2506 0.0002 C 0 0 0 0 0 0 2.4074 2.2110 0.7614 C 0 0 0 0 0 0 3.6188 1.9506 1.4211 C 0 0 0 0 0 0 1.6804 3.3563 0.7444 O 0 0 0 0 0 0 0.5568 3.0866 -0.0556 C 0 0 0 0 0 0 0.6313 1.7623 -0.5194 O 0 0 0 0 0 0 8.5537 -1.0148 -0.2982 O 0 0 0 0 0 0 14.8435 -4.4859 -3.7280 H 0 0 0 0 0 0 15.8478 -2.9147 -2.0881 H 0 0 0 0 0 0 14.4962 -2.0384 -0.2106 H 0 0 0 0 0 0 12.4783 -5.1806 -3.5037 H 0 0 0 0 0 0 10.0963 -3.8561 -2.3461 H 0 0 0 0 0 0 10.5594 -5.4718 -1.8611 H 0 0 0 0 0 0 10.5212 -4.8784 0.5122 H 0 0 0 0 0 0 9.0216 -4.3321 -0.2123 H 0 0 0 0 0 0 12.0886 -1.5091 0.5136 H 0 0 0 0 0 0 12.2306 -3.0704 1.3095 H 0 0 0 0 0 0 10.1391 -1.4635 1.8586 H 0 0 0 0 0 0 9.4881 -3.0631 2.1432 H 0 0 0 0 0 0 8.1074 0.0497 2.0460 H 0 0 0 0 0 0 7.3532 -1.3657 2.7864 H 0 0 0 0 0 0 6.0314 1.2550 2.1917 H 0 0 0 0 0 0 5.2489 -0.1266 2.9495 H 0 0 0 0 0 0 3.9604 -1.3119 0.4056 H 0 0 0 0 0 0 1.7986 -0.7804 -0.7479 H 0 0 0 0 0 0 4.0914 2.7188 2.0148 H 0 0 0 0 0 0 0.5368 3.7718 -0.9040 H 0 0 0 0 0 0 -0.3524 3.2177 0.5330 H 0 0 0 0 0 0 7.7621 -0.5131 -0.4914 H 0 0 0 0 0 0 10.4236 -2.7843 0.2367 N 0 3 2 0 0 0 10.1200 -2.1578 -0.5071 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 48 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02686960 > 11_S_25_13_10_12 > 48_R_10_9_8_49 > 34.485 > 8.61569e-05 > 1 > 11_S_25_13_10_12 > 48_R_10_9_8_49 > 11_S_25_13_10_12 > 48_R_10_9_8_49 > ZINC02686960-933 $$$$ ZINC02686969 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.5257 2.4439 -11.9206 C 0 0 0 0 0 0 1.7181 1.0588 -11.2723 C 0 0 0 0 0 0 3.2234 0.7194 -11.3290 C 0 0 0 0 0 0 0.9673 -0.0023 -12.1007 C 0 0 0 0 0 0 1.1607 1.0804 -9.8368 C 0 0 0 0 0 0 -0.2050 1.3766 -9.6247 C 0 0 0 0 0 0 -0.7482 1.4055 -8.3268 C 0 0 0 0 0 0 0.0553 1.1396 -7.2031 C 0 0 0 0 0 0 1.4245 0.8417 -7.4047 C 0 0 0 0 0 0 1.9671 0.8132 -8.7043 C 0 0 0 0 0 0 -0.5584 1.1898 -5.9706 O 0 0 0 0 0 0 0.2221 0.9152 -4.8196 C 0 0 0 0 0 0 -0.7269 1.0414 -3.6200 C 0 0 1 0 0 0 -1.6483 0.4958 -3.8335 H 0 0 0 0 0 0 -0.1082 0.5561 -2.2980 C 0 0 0 0 0 0 -0.1161 1.3072 0.0781 C 0 0 0 0 0 0 -0.9013 2.2066 1.0417 C 0 0 0 0 0 0 -2.3287 1.7297 1.2358 C 0 0 0 0 0 0 -3.0708 2.1929 2.3418 C 0 0 0 0 0 0 -4.4062 1.7857 2.5176 C 0 0 0 0 0 0 -5.0062 0.9175 1.5872 C 0 0 0 0 0 0 -4.2707 0.4531 0.4806 C 0 0 0 0 0 0 -2.9303 0.8546 0.2975 C 0 0 0 0 0 0 -2.1506 0.3177 -0.8954 C 0 0 0 0 0 0 -1.0269 2.4116 -3.4266 O 0 0 0 0 0 0 2.0314 3.2210 -11.3462 H 0 0 0 0 0 0 1.9312 2.4700 -12.9328 H 0 0 0 0 0 0 0.4748 2.7237 -11.9926 H 0 0 0 0 0 0 3.4313 -0.2673 -10.9134 H 0 0 0 0 0 0 3.5881 0.7118 -12.3570 H 0 0 0 0 0 0 3.8235 1.4512 -10.7870 H 0 0 0 0 0 0 -0.0985 0.2121 -12.1775 H 0 0 0 0 0 0 1.3538 -0.0595 -13.1190 H 0 0 0 0 0 0 1.0694 -0.9931 -11.6565 H 0 0 0 0 0 0 -0.8528 1.5859 -10.4631 H 0 0 0 0 0 0 -1.7958 1.6346 -8.1974 H 0 0 0 0 0 0 2.0899 0.6301 -6.5828 H 0 0 0 0 0 0 3.0159 0.5816 -8.8050 H 0 0 0 0 0 0 1.0644 1.6044 -4.7311 H 0 0 0 0 0 0 0.6141 -0.1018 -4.8791 H 0 0 0 0 0 0 0.9101 0.9451 -2.2386 H 0 0 0 0 0 0 -0.0255 -0.5319 -2.2672 H 0 0 0 0 0 0 0.1067 0.3489 0.5513 H 0 0 0 0 0 0 0.8406 1.7826 -0.1441 H 0 0 0 0 0 0 -0.3952 2.2483 2.0080 H 0 0 0 0 0 0 -0.9336 3.2305 0.6649 H 0 0 0 0 0 0 -2.6267 2.8674 3.0613 H 0 0 0 0 0 0 -4.9737 2.1423 3.3663 H 0 0 0 0 0 0 -6.0330 0.6077 1.7264 H 0 0 0 0 0 0 -4.7487 -0.2178 -0.2199 H 0 0 0 0 0 0 -2.7962 0.3467 -1.7742 H 0 0 0 0 0 0 -1.9165 -0.7305 -0.7011 H 0 0 0 0 0 0 -1.2224 2.7815 -4.2858 H 0 0 0 0 0 0 -0.9023 1.0779 -1.1580 N 0 3 2 0 0 0 -1.1900 1.9893 -1.5091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 54 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02686969 > 13_R_25_12_15_14 > 54_R_15_24_16_55 > 20.3991 > 0.000114958 > 1 > 13_R_25_12_15_14 > 54_R_15_24_16_55 > 13_R_25_12_15_14 > 54_R_15_24_16_55 > ZINC02686969-934 $$$$ ZINC02686971 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.8087 -1.8831 0.2500 C 0 0 0 0 0 0 3.7182 -0.7518 1.2929 C 0 0 0 0 0 0 5.0458 0.0355 1.2473 C 0 0 0 0 0 0 3.5851 -1.3640 2.7012 C 0 0 0 0 0 0 2.4885 0.1261 0.9948 C 0 0 0 0 0 0 1.2002 -0.4553 1.0005 C 0 0 0 0 0 0 0.0544 0.3167 0.7329 C 0 0 0 0 0 0 0.1608 1.6911 0.4519 C 0 0 0 0 0 0 1.4467 2.2831 0.4435 C 0 0 0 0 0 0 2.5928 1.5093 0.7116 C 0 0 0 0 0 0 -1.0117 2.3701 0.2021 O 0 0 0 0 0 0 -0.9365 3.7540 -0.0954 C 0 0 0 0 0 0 -2.3802 4.2200 -0.3273 C 0 0 2 0 0 0 -2.8816 3.5166 -0.9952 H 0 0 0 0 0 0 -2.4783 5.6512 -0.8822 C 0 0 0 0 0 0 -4.8234 5.7266 -1.7273 C 0 0 0 0 0 0 -6.2582 5.9411 -1.2290 C 0 0 0 0 0 0 -6.4636 7.3351 -0.6649 C 0 0 0 0 0 0 -7.7729 7.8357 -0.5115 C 0 0 0 0 0 0 -7.9811 9.1137 0.0395 C 0 0 0 0 0 0 -6.8824 9.8946 0.4426 C 0 0 0 0 0 0 -5.5732 9.3995 0.2934 C 0 0 0 0 0 0 -5.3549 8.1199 -0.2601 C 0 0 0 0 0 0 -3.9268 7.6186 -0.4312 C 0 0 0 0 0 0 -3.0519 4.2401 0.9192 O 0 0 0 0 0 0 3.8858 -1.4813 -0.7610 H 0 0 0 0 0 0 4.6837 -2.5119 0.4190 H 0 0 0 0 0 0 2.9380 -2.5381 0.2747 H 0 0 0 0 0 0 5.0658 0.8376 1.9861 H 0 0 0 0 0 0 5.8967 -0.6123 1.4621 H 0 0 0 0 0 0 5.2229 0.4730 0.2641 H 0 0 0 0 0 0 2.7084 -2.0050 2.7916 H 0 0 0 0 0 0 4.4525 -1.9750 2.9537 H 0 0 0 0 0 0 3.5006 -0.5869 3.4618 H 0 0 0 0 0 0 1.0792 -1.5074 1.2120 H 0 0 0 0 0 0 -0.9163 -0.1568 0.7443 H 0 0 0 0 0 0 1.5915 3.3313 0.2355 H 0 0 0 0 0 0 3.5497 2.0072 0.6938 H 0 0 0 0 0 0 -0.4660 4.3144 0.7151 H 0 0 0 0 0 0 -0.3475 3.9005 -1.0027 H 0 0 0 0 0 0 -1.7815 6.2818 -0.3262 H 0 0 0 0 0 0 -2.1745 5.7010 -1.9295 H 0 0 0 0 0 0 -4.6535 6.2971 -2.6426 H 0 0 0 0 0 0 -4.6881 4.6746 -1.9809 H 0 0 0 0 0 0 -6.5016 5.2185 -0.4481 H 0 0 0 0 0 0 -6.9651 5.7681 -2.0427 H 0 0 0 0 0 0 -8.6285 7.2446 -0.8088 H 0 0 0 0 0 0 -8.9860 9.4958 0.1565 H 0 0 0 0 0 0 -7.0475 10.8760 0.8660 H 0 0 0 0 0 0 -4.7422 10.0174 0.6049 H 0 0 0 0 0 0 -3.3592 7.8579 0.4701 H 0 0 0 0 0 0 -3.4689 8.1653 -1.2576 H 0 0 0 0 0 0 -2.8262 3.4301 1.3737 H 0 0 0 0 0 0 -3.8578 6.1594 -0.6885 N 0 3 2 0 0 0 -4.1238 5.6971 0.1792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 54 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02686971 > 13_S_25_12_15_14 > 54_R_15_24_16_55 > 20.3368 > 8.56217e-05 > 1 > 13_S_25_12_15_14 > 54_R_15_24_16_55 > 13_S_25_12_15_14 > 54_R_15_24_16_55 > ZINC02686971-935 $$$$ ZINC02692776 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.8870 -0.9589 -1.0513 C 0 0 0 0 0 0 -5.2976 -0.4868 -2.2546 O 0 0 0 0 0 0 -4.3242 0.4876 -2.1663 C 0 0 0 0 0 0 -3.9109 1.0825 -0.9479 C 0 0 0 0 0 0 -2.9141 2.0787 -0.9374 C 0 0 0 0 0 0 -2.3205 2.4835 -2.1472 C 0 0 0 0 0 0 -2.7232 1.9001 -3.3619 C 0 0 0 0 0 0 -3.7285 0.9023 -3.3788 C 0 0 0 0 0 0 -4.1695 0.2827 -4.5280 O 0 0 0 0 0 0 -3.8236 0.8477 -5.7786 C 0 0 0 0 0 0 -4.6396 0.0617 -6.8127 C 0 0 2 0 0 0 -4.5110 -1.0077 -6.6332 H 0 0 0 0 0 0 -4.2893 0.4102 -8.2684 C 0 0 0 0 0 0 -5.3031 -1.4958 -9.5167 C 0 0 0 0 0 0 -6.6546 -1.9689 -10.0667 C 0 0 0 0 0 0 -7.1897 -1.0397 -11.1410 C 0 0 0 0 0 0 -8.2009 -1.4952 -12.0118 C 0 0 0 0 0 0 -8.7294 -0.6354 -12.9925 C 0 0 0 0 0 0 -8.2524 0.6835 -13.1042 C 0 0 0 0 0 0 -7.2442 1.1442 -12.2366 C 0 0 0 0 0 0 -6.7069 0.2883 -11.2516 C 0 0 0 0 0 0 -5.6007 0.8060 -10.3413 C 0 0 0 0 0 0 -6.0049 0.3991 -6.6479 O 0 0 0 0 0 0 -2.4716 2.7099 0.3692 C 0 0 0 0 0 0 -1.1596 2.1495 0.8764 C 0 0 0 0 0 0 -0.2354 2.8632 1.5375 C 0 0 0 0 0 0 -6.4164 -0.1623 -0.5268 H 0 0 0 0 0 0 -6.6138 -1.7362 -1.2868 H 0 0 0 0 0 0 -5.1414 -1.3971 -0.3862 H 0 0 0 0 0 0 -4.3467 0.7880 -0.0057 H 0 0 0 0 0 0 -1.5492 3.2410 -2.1424 H 0 0 0 0 0 0 -2.2361 2.2325 -4.2646 H 0 0 0 0 0 0 -4.0542 1.9144 -5.8187 H 0 0 0 0 0 0 -2.7555 0.7161 -5.9596 H 0 0 0 0 0 0 -4.2019 1.4957 -8.3487 H 0 0 0 0 0 0 -3.3227 -0.0027 -8.5627 H 0 0 0 0 0 0 -4.5202 -1.6434 -10.2632 H 0 0 0 0 0 0 -5.0364 -2.1070 -8.6537 H 0 0 0 0 0 0 -7.3931 -2.0235 -9.2648 H 0 0 0 0 0 0 -6.5599 -2.9787 -10.4704 H 0 0 0 0 0 0 -8.5842 -2.5035 -11.9334 H 0 0 0 0 0 0 -9.5051 -0.9865 -13.6592 H 0 0 0 0 0 0 -8.6621 1.3407 -13.8590 H 0 0 0 0 0 0 -6.8879 2.1597 -12.3418 H 0 0 0 0 0 0 -5.8579 1.8149 -10.0131 H 0 0 0 0 0 0 -4.6824 0.8795 -10.9265 H 0 0 0 0 0 0 -6.1834 0.3736 -5.7080 H 0 0 0 0 0 0 -3.2336 2.5359 1.1301 H 0 0 0 0 0 0 -2.3972 3.7920 0.2505 H 0 0 0 0 0 0 -0.9881 1.0968 0.6998 H 0 0 0 0 0 0 -0.3753 3.9147 1.7436 H 0 0 0 0 0 0 0.6789 2.4034 1.8846 H 0 0 0 0 0 0 -5.3792 -0.0593 -9.1572 N 0 3 2 0 0 0 -6.1923 0.0555 -8.5542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 53 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02692776 > 11_S_23_10_13_12 > 53_R_13_22_14_54 > 30.2454 > 0.000112699 > 1 > 11_S_23_10_13_12 > 53_R_13_22_14_54 > 11_S_23_10_13_12 > 53_R_13_22_14_54 > ZINC02692776-936 $$$$ ZINC02692927 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.9329 -6.3114 -5.1543 C 0 0 0 0 0 0 -4.0265 -5.7722 -4.2468 C 0 0 0 0 0 0 -5.2291 -6.3727 -4.1556 C 0 0 0 0 0 0 -6.3088 -5.8653 -3.2780 C 0 0 0 0 0 0 -7.4040 -6.4137 -3.2028 O 0 0 0 0 0 0 -6.0164 -4.7424 -2.5525 O 0 0 0 0 0 0 -4.8003 -4.0993 -2.6169 C 0 0 0 0 0 0 -3.7598 -4.5648 -3.4491 C 0 0 0 0 0 0 -2.5329 -3.8667 -3.4800 C 0 0 0 0 0 0 -2.3444 -2.7158 -2.6897 C 0 0 0 0 0 0 -3.3859 -2.2444 -1.8516 C 0 0 0 0 0 0 -4.6061 -2.9487 -1.8276 C 0 0 0 0 0 0 -3.2960 -1.1286 -1.0464 O 0 0 0 0 0 0 -2.0709 -0.4082 -1.0240 C 0 0 0 0 0 0 -2.2628 0.7595 -0.0337 C 0 0 1 0 0 0 -2.3670 0.3406 0.9692 H 0 0 0 0 0 0 -1.0687 1.7222 0.0165 C 0 0 0 0 0 0 0.2481 1.2146 0.0955 C 0 0 0 0 0 0 1.3672 2.0814 0.1477 C 0 0 0 0 0 0 1.1681 3.4789 0.1309 C 0 0 0 0 0 0 -0.1498 3.9917 0.0791 C 0 0 0 0 0 0 -1.2607 3.1266 0.0324 C 0 0 0 0 0 0 -2.6560 3.7260 -0.0099 C 0 0 0 0 0 0 -3.7235 2.7107 0.4098 C 0 0 0 0 0 0 2.2960 4.2705 0.1748 O 0 0 0 0 0 0 2.1436 5.6820 0.1859 C 0 0 0 0 0 0 2.6722 1.6410 0.2124 O 0 0 0 0 0 0 2.9279 0.2520 0.3528 C 0 0 0 0 0 0 -2.0483 -6.5778 -4.5749 H 0 0 0 0 0 0 -3.2622 -7.2060 -5.6846 H 0 0 0 0 0 0 -2.6515 -5.5690 -5.9018 H 0 0 0 0 0 0 -5.4477 -7.2603 -4.7310 H 0 0 0 0 0 0 -1.7238 -4.2077 -4.1096 H 0 0 0 0 0 0 -1.3853 -2.2244 -2.7542 H 0 0 0 0 0 0 -5.4140 -2.6121 -1.1945 H 0 0 0 0 0 0 -1.8378 -0.0272 -2.0203 H 0 0 0 0 0 0 -1.2580 -1.0629 -0.7070 H 0 0 0 0 0 0 0.4053 0.1488 0.1259 H 0 0 0 0 0 0 -0.3244 5.0572 0.0773 H 0 0 0 0 0 0 -2.6993 4.5985 0.6452 H 0 0 0 0 0 0 -2.8453 4.0897 -1.0213 H 0 0 0 0 0 0 -4.7210 3.1143 0.2292 H 0 0 0 0 0 0 -3.6525 2.5022 1.4793 H 0 0 0 0 0 0 3.1282 6.1479 0.2291 H 0 0 0 0 0 0 1.6515 6.0379 -0.7201 H 0 0 0 0 0 0 1.5835 6.0165 1.0600 H 0 0 0 0 0 0 4.0028 0.0943 0.4432 H 0 0 0 0 0 0 2.4602 -0.1522 1.2515 H 0 0 0 0 0 0 2.5868 -0.3066 -0.5195 H 0 0 0 0 0 0 -3.5317 1.4615 -0.3516 N 0 3 0 0 0 0 -4.2923 0.8177 -0.1752 H 0 0 0 0 0 0 -3.5319 1.6860 -1.3362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC02692927 > 15_R_50_14_17_16 > 47.7102 > 5.76009e-05 > 1 > 15_R_50_14_17_16 > 15_R_50_14_17_16 > ZINC02692927-937 $$$$ ZINC02692928 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.4285 1.5155 -0.0012 C 0 0 0 0 0 0 -0.0355 0.9291 -0.1622 C 0 0 0 0 0 0 0.1588 -0.3920 -0.3411 C 0 0 0 0 0 0 1.5066 -0.9851 -0.4996 C 0 0 0 0 0 0 1.6771 -2.1888 -0.6673 O 0 0 0 0 0 0 2.5580 -0.1106 -0.4510 O 0 0 0 0 0 0 2.4022 1.2456 -0.2697 C 0 0 0 0 0 0 1.1267 1.8308 -0.1199 C 0 0 0 0 0 0 1.0222 3.2272 0.0608 C 0 0 0 0 0 0 2.1773 4.0331 0.0914 C 0 0 0 0 0 0 3.4609 3.4505 -0.0579 C 0 0 0 0 0 0 3.5541 2.0559 -0.2369 C 0 0 0 0 0 0 4.6454 4.1562 -0.0441 O 0 0 0 0 0 0 4.5924 5.5617 0.1611 C 0 0 0 0 0 0 6.0507 6.0661 0.1455 C 0 0 2 0 0 0 6.5576 5.6668 1.0264 H 0 0 0 0 0 0 6.1711 7.5938 0.2267 C 0 0 0 0 0 0 5.4054 8.3160 1.1699 C 0 0 0 0 0 0 5.5011 9.7258 1.2685 C 0 0 0 0 0 0 6.3838 10.4259 0.4177 C 0 0 0 0 0 0 7.1722 9.7043 -0.5098 C 0 0 0 0 0 0 7.0780 8.3018 -0.6015 C 0 0 0 0 0 0 7.9545 7.5717 -1.6048 C 0 0 0 0 0 0 8.0855 6.0832 -1.2677 C 0 0 0 0 0 0 6.4263 11.7970 0.5547 O 0 0 0 0 0 0 7.3182 12.5408 -0.2620 C 0 0 0 0 0 0 4.7692 10.4807 2.1604 O 0 0 0 0 0 0 3.9564 9.8231 3.1203 C 0 0 0 0 0 0 -1.5270 2.0146 0.9634 H 0 0 0 0 0 0 -1.6367 2.2370 -0.7919 H 0 0 0 0 0 0 -2.1940 0.7400 -0.0515 H 0 0 0 0 0 0 -0.6787 -1.0733 -0.3750 H 0 0 0 0 0 0 0.0550 3.6940 0.1784 H 0 0 0 0 0 0 2.0355 5.0939 0.2331 H 0 0 0 0 0 0 4.5208 1.5872 -0.3492 H 0 0 0 0 0 0 4.0167 6.0388 -0.6345 H 0 0 0 0 0 0 4.1104 5.7823 1.1146 H 0 0 0 0 0 0 4.7425 7.7853 1.8337 H 0 0 0 0 0 0 7.8620 10.2195 -1.1614 H 0 0 0 0 0 0 8.9442 8.0324 -1.6294 H 0 0 0 0 0 0 7.5266 7.7062 -2.5997 H 0 0 0 0 0 0 8.6922 5.9470 -0.3701 H 0 0 0 0 0 0 8.5912 5.5551 -2.0776 H 0 0 0 0 0 0 7.0812 12.4255 -1.3204 H 0 0 0 0 0 0 7.2275 13.5996 -0.0189 H 0 0 0 0 0 0 8.3553 12.2516 -0.0874 H 0 0 0 0 0 0 3.1496 9.2646 2.6443 H 0 0 0 0 0 0 4.5432 9.1527 3.7496 H 0 0 0 0 0 0 3.4994 10.5682 3.7717 H 0 0 0 0 0 0 6.7416 5.5151 -1.0474 N 0 3 0 0 0 0 6.1760 5.7117 -1.8606 H 0 0 0 0 0 0 6.7945 4.5106 -0.9360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC02692928 > 15_S_50_14_17_16 > 47.7102 > 6.46818e-05 > 1 > 15_S_50_14_17_16 > 15_S_50_14_17_16 > ZINC02692928-938 $$$$ ZINC02694478 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.6126 1.6975 0.1889 C 0 0 0 0 0 0 0.4069 0.1808 0.0637 C 0 0 0 0 0 0 0.8117 -0.6147 1.3223 C 0 0 1 0 0 0 1.8100 -0.2819 1.6022 H 0 0 0 0 0 0 -0.0989 -0.3177 2.5274 C 0 0 0 0 0 0 0.8593 -2.1146 1.0253 C 0 0 0 0 0 0 -0.3406 -2.7838 0.6947 C 0 0 0 0 0 0 -0.3428 -4.1610 0.4141 C 0 0 0 0 0 0 0.8604 -4.8838 0.4608 C 0 0 0 0 0 0 2.0628 -4.2293 0.7851 C 0 0 0 0 0 0 2.0791 -2.8389 1.0688 C 0 0 0 0 0 0 3.2308 -2.1487 1.3867 O 0 0 0 0 0 0 4.4653 -2.8447 1.3977 C 0 0 0 0 0 0 5.5341 -1.8008 1.7473 C 0 0 1 0 0 0 5.1978 -1.2185 2.6077 H 0 0 0 0 0 0 6.9197 -2.4114 2.0182 C 0 0 0 0 0 0 9.2823 -1.8248 1.4848 C 0 0 0 0 0 0 10.1452 -0.6344 1.0462 C 0 0 0 0 0 0 10.1487 0.4807 2.0754 C 0 0 0 0 0 0 11.1536 1.4687 2.0247 C 0 0 0 0 0 0 11.1515 2.5274 2.9516 C 0 0 0 0 0 0 10.1435 2.6050 3.9300 C 0 0 0 0 0 0 9.1370 1.6225 3.9844 C 0 0 0 0 0 0 9.1325 0.5561 3.0602 C 0 0 0 0 0 0 8.0457 -0.5061 3.1573 C 0 0 0 0 0 0 5.7004 -0.9408 0.6349 O 0 0 0 0 0 0 1.6435 1.9409 0.4460 H 0 0 0 0 0 0 0.3811 2.1954 -0.7532 H 0 0 0 0 0 0 -0.0368 2.1308 0.9496 H 0 0 0 0 0 0 -0.6306 -0.0280 -0.2006 H 0 0 0 0 0 0 1.0054 -0.1692 -0.7787 H 0 0 0 0 0 0 0.2083 -0.8983 3.3977 H 0 0 0 0 0 0 -0.0592 0.7333 2.8121 H 0 0 0 0 0 0 -1.1410 -0.5612 2.3201 H 0 0 0 0 0 0 -1.2731 -2.2398 0.6535 H 0 0 0 0 0 0 -1.2679 -4.6609 0.1634 H 0 0 0 0 0 0 0.8588 -5.9429 0.2458 H 0 0 0 0 0 0 2.9587 -4.8289 0.8068 H 0 0 0 0 0 0 4.4393 -3.6229 2.1628 H 0 0 0 0 0 0 4.6726 -3.3135 0.4336 H 0 0 0 0 0 0 6.9501 -2.9325 2.9768 H 0 0 0 0 0 0 7.1132 -3.1637 1.2513 H 0 0 0 0 0 0 9.7711 -2.3684 2.2958 H 0 0 0 0 0 0 9.1898 -2.5181 0.6473 H 0 0 0 0 0 0 9.7774 -0.2253 0.1035 H 0 0 0 0 0 0 11.1692 -0.9647 0.8617 H 0 0 0 0 0 0 11.9307 1.4278 1.2734 H 0 0 0 0 0 0 11.9231 3.2841 2.9109 H 0 0 0 0 0 0 10.1460 3.4208 4.6400 H 0 0 0 0 0 0 8.3746 1.6976 4.7475 H 0 0 0 0 0 0 7.0911 -0.0110 3.3411 H 0 0 0 0 0 0 8.2593 -1.1289 4.0278 H 0 0 0 0 0 0 4.8264 -0.7172 0.3191 H 0 0 0 0 0 0 7.9531 -1.3493 1.9384 N 0 3 2 0 0 0 7.5768 -0.7523 1.2045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 54 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02694478 > 3_R_6_2_5_4 > 14_R_26_13_16_15 > 54_R_16_25_17_55 > 26.4239 > 8.42743e-05 > 1 > 3_R_6_2_5_4 > 14_R_26_13_16_15 > 54_R_16_25_17_55 > 3_R_6_2_5_4 > 14_R_26_13_16_15 > 54_R_16_25_17_55 > ZINC02694478-939 $$$$ ZINC02694626 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.0717 -0.5246 -4.3982 C 0 0 0 0 0 0 -3.2047 0.1084 -3.5789 C 0 0 0 0 0 0 -2.7577 1.3534 -2.7977 C 0 0 1 0 0 0 -2.3069 2.0544 -3.5031 H 0 0 0 0 0 0 -3.9400 2.0310 -2.1196 C 0 0 0 0 0 0 -4.5237 1.4563 -0.9701 C 0 0 0 0 0 0 -5.6202 2.0800 -0.3435 C 0 0 0 0 0 0 -6.1405 3.2794 -0.8666 C 0 0 0 0 0 0 -5.5673 3.8520 -2.0184 C 0 0 0 0 0 0 -4.4710 3.2279 -2.6454 C 0 0 0 0 0 0 -1.7702 0.9380 -1.8591 O 0 0 0 0 0 0 -1.0638 2.0086 -1.2529 C 0 0 0 0 0 0 -0.0627 1.3529 -0.2968 C 0 0 1 0 0 0 0.5290 0.6160 -0.8436 H 0 0 0 0 0 0 0.8468 2.3559 0.4314 C 0 0 0 0 0 0 1.7209 2.6267 2.7493 C 0 0 0 0 0 0 1.9353 1.8301 4.0428 C 0 0 0 0 0 0 2.9165 0.6877 3.8559 C 0 0 0 0 0 0 3.5143 0.0942 4.9867 C 0 0 0 0 0 0 4.4008 -0.9875 4.8319 C 0 0 0 0 0 0 4.6902 -1.4827 3.5472 C 0 0 0 0 0 0 4.0952 -0.8952 2.4149 C 0 0 0 0 0 0 3.2067 0.1914 2.5607 C 0 0 0 0 0 0 2.5963 0.8234 1.3167 C 0 0 0 0 0 0 -0.8124 0.6977 0.7065 O 0 0 0 0 0 0 -1.6621 0.1830 -5.1195 H 0 0 0 0 0 0 -1.2576 -0.8604 -3.7558 H 0 0 0 0 0 0 -2.4329 -1.3908 -4.9534 H 0 0 0 0 0 0 -3.6218 -0.6325 -2.8959 H 0 0 0 0 0 0 -4.0131 0.3833 -4.2583 H 0 0 0 0 0 0 -4.1352 0.5300 -0.5735 H 0 0 0 0 0 0 -6.0699 1.6350 0.5328 H 0 0 0 0 0 0 -6.9867 3.7551 -0.3908 H 0 0 0 0 0 0 -5.9752 4.7666 -2.4252 H 0 0 0 0 0 0 -4.0452 3.6705 -3.5345 H 0 0 0 0 0 0 -1.7341 2.6851 -0.7191 H 0 0 0 0 0 0 -0.5400 2.5890 -2.0144 H 0 0 0 0 0 0 1.6127 2.7618 -0.2318 H 0 0 0 0 0 0 0.2329 3.2008 0.7489 H 0 0 0 0 0 0 2.6069 3.2218 2.5196 H 0 0 0 0 0 0 0.8976 3.3266 2.9009 H 0 0 0 0 0 0 0.9898 1.4119 4.3927 H 0 0 0 0 0 0 2.2922 2.4929 4.8334 H 0 0 0 0 0 0 3.2955 0.4578 5.9816 H 0 0 0 0 0 0 4.8580 -1.4414 5.7005 H 0 0 0 0 0 0 5.3717 -2.3147 3.4332 H 0 0 0 0 0 0 4.3347 -1.2874 1.4361 H 0 0 0 0 0 0 2.2876 0.0274 0.6375 H 0 0 0 0 0 0 3.3767 1.3948 0.8112 H 0 0 0 0 0 0 -1.5336 0.2639 0.2522 H 0 0 0 0 0 0 1.4401 1.7029 1.6241 N 0 3 2 0 0 0 0.6822 1.0882 1.9154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 51 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02694626 > 3_S_11_5_2_4 > 13_R_25_12_15_14 > 51_R_15_24_16_52 > 21.5015 > 9.02862e-05 > 1 > 3_S_11_5_2_4 > 13_R_25_12_15_14 > 51_R_15_24_16_52 > 3_S_11_5_2_4 > 13_R_25_12_15_14 > 51_R_15_24_16_52 > ZINC02694626-940 $$$$ ZINC02694632 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.1554 9.7115 -4.3524 C 0 0 0 0 0 0 1.7374 9.8666 -4.9189 C 0 0 0 0 0 0 0.6459 9.4123 -3.9378 C 0 0 1 0 0 0 0.7851 9.9528 -2.9993 H 0 0 0 0 0 0 -0.7430 9.7190 -4.4799 C 0 0 0 0 0 0 -1.2854 8.9394 -5.5241 C 0 0 0 0 0 0 -2.5689 9.2242 -6.0295 C 0 0 0 0 0 0 -3.3139 10.2931 -5.4954 C 0 0 0 0 0 0 -2.7735 11.0794 -4.4597 C 0 0 0 0 0 0 -1.4896 10.7949 -3.9546 C 0 0 0 0 0 0 0.8326 8.0196 -3.7048 O 0 0 0 0 0 0 0.0784 7.5109 -2.6159 C 0 0 0 0 0 0 0.4265 6.0216 -2.5325 C 0 0 1 0 0 0 1.5107 5.9071 -2.4736 H 0 0 0 0 0 0 -0.2649 5.2890 -1.3710 C 0 0 0 0 0 0 1.0401 3.1693 -1.2766 C 0 0 0 0 0 0 1.0502 1.6981 -1.7269 C 0 0 0 0 0 0 -0.1368 0.9837 -1.2558 N 0 0 0 0 0 0 -1.4107 1.6358 -1.5634 C 0 0 0 0 0 0 -1.4218 3.1028 -1.1034 C 0 0 0 0 0 0 -0.0709 -0.2673 -0.7348 C 0 0 0 0 0 0 0.8887 -1.1957 -1.2025 C 0 0 0 0 0 0 0.9574 -2.4935 -0.6597 C 0 0 0 0 0 0 0.0689 -2.8801 0.3601 C 0 0 0 0 0 0 -0.8889 -1.9658 0.8350 C 0 0 0 0 0 0 -0.9587 -0.6686 0.2907 C 0 0 0 0 0 0 -0.0411 5.4181 -3.7230 O 0 0 0 0 0 0 3.8988 10.0632 -5.0683 H 0 0 0 0 0 0 3.2804 10.2884 -3.4358 H 0 0 0 0 0 0 3.3807 8.6689 -4.1276 H 0 0 0 0 0 0 1.6536 9.3132 -5.8548 H 0 0 0 0 0 0 1.5772 10.9159 -5.1717 H 0 0 0 0 0 0 -0.7118 8.1266 -5.9443 H 0 0 0 0 0 0 -2.9799 8.6300 -6.8333 H 0 0 0 0 0 0 -4.2962 10.5172 -5.8874 H 0 0 0 0 0 0 -3.3422 11.9065 -4.0585 H 0 0 0 0 0 0 -1.0805 11.4106 -3.1665 H 0 0 0 0 0 0 -0.9933 7.6576 -2.7629 H 0 0 0 0 0 0 0.3623 8.0208 -1.6937 H 0 0 0 0 0 0 -1.3009 5.6298 -1.3207 H 0 0 0 0 0 0 0.1892 5.5355 -0.4096 H 0 0 0 0 0 0 1.1879 3.2199 -0.1962 H 0 0 0 0 0 0 1.8821 3.6892 -1.7352 H 0 0 0 0 0 0 1.9596 1.2253 -1.3508 H 0 0 0 0 0 0 1.0939 1.6306 -2.8156 H 0 0 0 0 0 0 -1.5651 1.5838 -2.6428 H 0 0 0 0 0 0 -2.2563 1.1036 -1.1260 H 0 0 0 0 0 0 -1.4239 3.1491 -0.0128 H 0 0 0 0 0 0 -2.3437 3.5765 -1.4450 H 0 0 0 0 0 0 1.5733 -0.9376 -1.9963 H 0 0 0 0 0 0 1.6901 -3.1965 -1.0296 H 0 0 0 0 0 0 0.1214 -3.8767 0.7763 H 0 0 0 0 0 0 -1.5697 -2.2609 1.6207 H 0 0 0 0 0 0 -1.6938 0.0126 0.6904 H 0 0 0 0 0 0 0.1845 6.0253 -4.4265 H 0 0 0 0 0 0 -0.2412 3.8299 -1.6314 N 0 3 0 0 0 0 -0.3090 3.8035 -2.6465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 56 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02694632 > 3_S_11_5_2_4 > 13_R_27_12_15_14 > 37.9408 > 9.2008e-05 > 1 > 3_S_11_5_2_4 > 13_R_27_12_15_14 > 3_S_11_5_2_4 > 13_R_27_12_15_14 > ZINC02694632-941 $$$$ ZINC02695819 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.8504 -2.6116 -0.4703 C 0 0 0 0 0 0 -2.5385 -2.0956 -1.7422 C 0 0 0 0 0 0 -1.3105 -1.4411 -1.9560 C 0 0 0 0 0 0 -0.3908 -1.2965 -0.8938 C 0 0 0 0 0 0 -0.7034 -1.8241 0.3785 C 0 0 0 0 0 0 -1.9323 -2.4787 0.5883 C 0 0 0 0 0 0 0.9243 -0.5738 -1.1128 C 0 0 0 0 0 0 -0.0369 1.7111 -1.3161 C 0 0 0 0 0 0 -0.1330 3.0989 -0.6562 C 0 0 0 0 0 0 1.1859 3.6433 -0.3310 N 0 0 0 0 0 0 2.1755 2.7666 0.3035 C 0 0 0 0 0 0 2.2329 1.3850 -0.3748 C 0 0 0 0 0 0 1.7016 4.3583 -1.3596 N 0 0 0 0 0 0 2.1278 5.5465 -1.1056 C 0 0 0 0 0 0 2.7104 6.4000 -2.1097 C 0 0 0 0 0 0 3.1677 7.6201 -1.7625 C 0 0 0 0 0 0 3.7705 8.6154 -2.6804 C 0 0 0 0 0 0 3.5565 8.4969 -4.0759 C 0 0 0 0 0 0 4.1588 9.3863 -4.9851 C 0 0 0 0 0 0 5.0018 10.4065 -4.5155 C 0 0 0 0 0 0 5.2333 10.5347 -3.1346 C 0 0 0 0 0 0 4.6242 9.6571 -2.2100 C 0 0 0 0 0 0 4.9217 9.8515 -0.7801 N 0 3 0 0 0 0 6.1016 9.8863 -0.4490 O 0 0 0 0 0 0 3.9837 9.9958 -0.0025 O 0 5 0 0 0 0 -3.7916 -3.1199 -0.3094 H 0 0 0 0 0 0 -3.2432 -2.2111 -2.5547 H 0 0 0 0 0 0 -1.0880 -1.0599 -2.9432 H 0 0 0 0 0 0 -0.0091 -1.7469 1.2036 H 0 0 0 0 0 0 -2.1732 -2.8893 1.5597 H 0 0 0 0 0 0 1.1799 -0.5534 -2.1742 H 0 0 0 0 0 0 1.7067 -1.1533 -0.6189 H 0 0 0 0 0 0 0.3325 1.8225 -2.3373 H 0 0 0 0 0 0 -1.0399 1.2892 -1.3903 H 0 0 0 0 0 0 -0.7089 3.0362 0.2685 H 0 0 0 0 0 0 -0.6761 3.7926 -1.3025 H 0 0 0 0 0 0 1.9039 2.6589 1.3549 H 0 0 0 0 0 0 3.1617 3.2363 0.2933 H 0 0 0 0 0 0 2.8588 0.7177 0.2199 H 0 0 0 0 0 0 2.7158 1.4828 -1.3494 H 0 0 0 0 0 0 2.0725 5.9775 -0.1033 H 0 0 0 0 0 0 2.7703 6.0339 -3.1233 H 0 0 0 0 0 0 3.0735 7.9196 -0.7290 H 0 0 0 0 0 0 2.9144 7.7259 -4.4733 H 0 0 0 0 0 0 3.9766 9.2829 -6.0456 H 0 0 0 0 0 0 5.4709 11.0883 -5.2111 H 0 0 0 0 0 0 5.8856 11.3167 -2.7722 H 0 0 0 0 0 0 0.8743 0.8029 -0.5605 N 0 3 0 0 0 0 0.4715 0.7098 0.3610 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 48 49 1 0 0 0 M CHG 3 23 1 25 -1 48 1 M END > ZINC02695819 > 70.6326 > 0.000103492 > 1 > ZINC02695819-942 $$$$ ZINC02696083 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.4970 0.9394 -0.7776 C 0 0 0 0 0 0 -1.1436 1.6024 -0.6190 C 0 0 0 0 0 0 0.0333 0.8351 -0.7168 C 0 0 0 0 0 0 1.2884 1.4525 -0.5661 C 0 0 0 0 0 0 1.3732 2.8359 -0.3163 C 0 0 0 0 0 0 0.1950 3.6180 -0.2138 C 0 0 0 0 0 0 -1.0562 2.9868 -0.3668 C 0 0 0 0 0 0 0.1814 4.9743 0.0286 O 0 0 0 0 0 0 1.4216 5.6395 0.1992 C 0 0 0 0 0 0 1.0845 7.1147 0.4550 C 0 0 1 0 0 0 0.2959 7.1770 1.2076 H 0 0 0 0 0 0 2.3015 7.9532 0.8819 C 0 0 0 0 0 0 1.2199 9.9811 1.8381 C 0 0 0 0 0 0 0.7677 11.4143 1.5144 C 0 0 0 0 0 0 1.9616 12.3155 1.1385 C 0 0 0 0 0 0 2.7469 11.6609 -0.0119 C 0 0 0 0 0 0 3.1660 10.2207 0.3340 C 0 0 0 0 0 0 1.5354 13.7564 0.7859 C 0 0 0 0 0 0 0.7940 14.4448 1.9170 C 0 0 0 0 0 0 -0.6043 14.6245 1.8471 C 0 0 0 0 0 0 -1.2898 15.2544 2.9038 C 0 0 0 0 0 0 -0.5811 15.7089 4.0324 C 0 0 0 0 0 0 0.8144 15.5360 4.1033 C 0 0 0 0 0 0 1.5013 14.9060 3.0476 C 0 0 0 0 0 0 0.6218 7.6857 -0.7560 O 0 0 0 0 0 0 -2.8554 0.5784 0.1867 H 0 0 0 0 0 0 -3.2320 1.6385 -1.1776 H 0 0 0 0 0 0 -2.4374 0.0907 -1.4599 H 0 0 0 0 0 0 -0.0217 -0.2279 -0.9068 H 0 0 0 0 0 0 2.1886 0.8597 -0.6427 H 0 0 0 0 0 0 2.3567 3.2651 -0.2083 H 0 0 0 0 0 0 -1.9598 3.5736 -0.2881 H 0 0 0 0 0 0 1.9440 5.2221 1.0620 H 0 0 0 0 0 0 2.0616 5.5276 -0.6784 H 0 0 0 0 0 0 2.6095 7.7265 1.9043 H 0 0 0 0 0 0 3.1420 7.6847 0.2390 H 0 0 0 0 0 0 0.3406 9.3733 2.0554 H 0 0 0 0 0 0 1.8320 9.9813 2.7422 H 0 0 0 0 0 0 0.2443 11.8231 2.3809 H 0 0 0 0 0 0 0.0388 11.4029 0.7019 H 0 0 0 0 0 0 2.6230 12.3766 2.0051 H 0 0 0 0 0 0 3.6348 12.2541 -0.2392 H 0 0 0 0 0 0 2.1436 11.6624 -0.9218 H 0 0 0 0 0 0 3.8884 10.2267 1.1526 H 0 0 0 0 0 0 3.6703 9.7828 -0.5294 H 0 0 0 0 0 0 2.4118 14.3590 0.5407 H 0 0 0 0 0 0 0.9106 13.7618 -0.1088 H 0 0 0 0 0 0 -1.1603 14.2861 0.9847 H 0 0 0 0 0 0 -2.3598 15.3965 2.8475 H 0 0 0 0 0 0 -1.1071 16.1981 4.8402 H 0 0 0 0 0 0 1.3575 15.8941 4.9664 H 0 0 0 0 0 0 2.5732 14.7862 3.1103 H 0 0 0 0 0 0 0.0059 7.0645 -1.1406 H 0 0 0 0 0 0 1.9897 9.3938 0.7101 N 0 3 0 0 0 0 1.3683 9.3568 -0.0968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02696083 > 10_R_25_9_12_11 > 39.7777 > 7.99124e-05 > 1 > 10_R_25_9_12_11 > 10_R_25_9_12_11 > ZINC02696083-943 $$$$ ZINC02696085 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.9097 2.5348 -6.0500 C 0 0 0 0 0 0 4.3644 2.7950 -4.6603 C 0 0 0 0 0 0 3.9185 1.7213 -3.8654 C 0 0 0 0 0 0 3.4101 1.9658 -2.5767 C 0 0 0 0 0 0 3.3438 3.2811 -2.0778 C 0 0 0 0 0 0 3.7876 4.3700 -2.8700 C 0 0 0 0 0 0 4.2948 4.1112 -4.1595 C 0 0 0 0 0 0 3.7587 5.6871 -2.4663 O 0 0 0 0 0 0 3.2653 5.9827 -1.1706 C 0 0 0 0 0 0 3.3627 7.5061 -1.0127 C 0 0 2 0 0 0 4.3515 7.8374 -1.3364 H 0 0 0 0 0 0 3.0767 7.9902 0.4193 C 0 0 0 0 0 0 1.8109 9.8723 1.4377 C 0 0 0 0 0 0 1.4055 11.3436 1.2484 C 0 0 0 0 0 0 2.6341 12.2759 1.2251 C 0 0 0 0 0 0 3.6227 11.7828 0.1537 C 0 0 0 0 0 0 3.9951 10.3048 0.3660 C 0 0 0 0 0 0 2.2569 13.7568 1.0095 C 0 0 0 0 0 0 1.3164 14.2863 2.0763 C 0 0 0 0 0 0 -0.0500 14.4880 1.7854 C 0 0 0 0 0 0 -0.9212 14.9698 2.7815 C 0 0 0 0 0 0 -0.4306 15.2538 4.0703 C 0 0 0 0 0 0 0.9328 15.0587 4.3627 C 0 0 0 0 0 0 1.8053 14.5768 3.3678 C 0 0 0 0 0 0 2.3764 8.1062 -1.8336 O 0 0 0 0 0 0 4.1010 2.5480 -6.7811 H 0 0 0 0 0 0 5.6411 3.2925 -6.3329 H 0 0 0 0 0 0 5.4002 1.5620 -6.1000 H 0 0 0 0 0 0 3.9638 0.7082 -4.2404 H 0 0 0 0 0 0 3.0695 1.1387 -1.9704 H 0 0 0 0 0 0 2.9463 3.4197 -1.0849 H 0 0 0 0 0 0 4.6346 4.9342 -4.7713 H 0 0 0 0 0 0 2.2370 5.6380 -1.0439 H 0 0 0 0 0 0 3.8883 5.4902 -0.4217 H 0 0 0 0 0 0 2.2045 7.4499 0.7927 H 0 0 0 0 0 0 3.8993 7.7550 1.0970 H 0 0 0 0 0 0 0.9144 9.2512 1.3917 H 0 0 0 0 0 0 2.2442 9.7286 2.4294 H 0 0 0 0 0 0 0.7298 11.6299 2.0567 H 0 0 0 0 0 0 0.8340 11.4586 0.3257 H 0 0 0 0 0 0 3.1280 12.2058 2.1964 H 0 0 0 0 0 0 4.5275 12.3934 0.1754 H 0 0 0 0 0 0 3.1926 11.9176 -0.8407 H 0 0 0 0 0 0 4.5511 10.1921 1.2988 H 0 0 0 0 0 0 4.6626 9.9890 -0.4369 H 0 0 0 0 0 0 3.1541 14.3783 1.0120 H 0 0 0 0 0 0 1.8010 13.8959 0.0278 H 0 0 0 0 0 0 -0.4393 14.2799 0.7992 H 0 0 0 0 0 0 -1.9664 15.1288 2.5568 H 0 0 0 0 0 0 -1.0987 15.6295 4.8325 H 0 0 0 0 0 0 1.3090 15.2862 5.3500 H 0 0 0 0 0 0 2.8509 14.4385 3.6023 H 0 0 0 0 0 0 2.4048 7.6588 -2.6775 H 0 0 0 0 0 0 2.7825 9.4446 0.3982 N 0 3 0 0 0 0 2.3221 9.5307 -0.5069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02696085 > 10_S_25_9_12_11 > 39.8106 > 4.76798e-05 > 1 > 10_S_25_9_12_11 > 10_S_25_9_12_11 > ZINC02696085-944 $$$$ ZINC02696091 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.6543 1.1260 -0.1814 C 0 0 0 0 0 0 -1.2776 1.7572 -0.2328 C 0 0 0 0 0 0 -0.1498 0.9664 -0.5265 C 0 0 0 0 0 0 1.1275 1.5543 -0.5708 C 0 0 0 0 0 0 1.2838 2.9315 -0.3212 C 0 0 0 0 0 0 0.1559 3.7369 -0.0225 C 0 0 0 0 0 0 -1.1183 3.1353 0.0188 C 0 0 0 0 0 0 0.2132 5.0893 0.2354 O 0 0 0 0 0 0 1.4798 5.7254 0.2118 C 0 0 0 0 0 0 1.2217 7.2032 0.5356 C 0 0 1 0 0 0 0.5614 7.2697 1.4028 H 0 0 0 0 0 0 2.5093 8.0096 0.7764 C 0 0 0 0 0 0 3.3484 10.2820 0.1912 C 0 0 0 0 0 0 2.8455 11.6574 -0.2664 C 0 0 0 0 0 0 1.9393 12.3074 0.7626 C 0 0 0 0 0 0 1.6891 13.6932 0.6902 C 0 0 0 0 0 0 0.8250 14.3049 1.6171 C 0 0 0 0 0 0 0.2047 13.5338 2.6171 C 0 0 0 0 0 0 0.4495 12.1497 2.6933 C 0 0 0 0 0 0 1.3163 11.5283 1.7692 C 0 0 0 0 0 0 1.5822 10.0337 1.8897 C 0 0 0 0 0 0 0.5920 7.8044 -0.5809 O 0 0 0 0 0 0 -2.8618 0.7548 0.8225 H 0 0 0 0 0 0 -3.4272 1.8476 -0.4476 H 0 0 0 0 0 0 -2.7251 0.2889 -0.8769 H 0 0 0 0 0 0 -0.2596 -0.0921 -0.7181 H 0 0 0 0 0 0 1.9896 0.9434 -0.7975 H 0 0 0 0 0 0 2.2819 3.3375 -0.3668 H 0 0 0 0 0 0 -1.9837 3.7400 0.2477 H 0 0 0 0 0 0 2.1238 5.2839 0.9747 H 0 0 0 0 0 0 1.9681 5.6131 -0.7584 H 0 0 0 0 0 0 2.9685 7.7591 1.7345 H 0 0 0 0 0 0 3.2310 7.7318 0.0059 H 0 0 0 0 0 0 4.0826 10.3942 0.9913 H 0 0 0 0 0 0 3.8588 9.7998 -0.6441 H 0 0 0 0 0 0 2.2886 11.5670 -1.2007 H 0 0 0 0 0 0 3.6930 12.3136 -0.4735 H 0 0 0 0 0 0 2.1516 14.2984 -0.0777 H 0 0 0 0 0 0 0.6343 15.3679 1.5598 H 0 0 0 0 0 0 -0.4590 14.0084 3.3270 H 0 0 0 0 0 0 -0.0329 11.5761 3.4726 H 0 0 0 0 0 0 0.6374 9.5278 2.0935 H 0 0 0 0 0 0 2.2271 9.8746 2.7558 H 0 0 0 0 0 0 -0.0952 7.2074 -0.8724 H 0 0 0 0 0 0 2.2124 9.4601 0.6735 N 0 3 2 0 0 0 1.4984 9.4719 -0.0523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 45 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02696091 > 10_R_22_9_12_11 > 45_R_12_21_13_46 > 25.5689 > 8.23836e-05 > 1 > 10_R_22_9_12_11 > 45_R_12_21_13_46 > 10_R_22_9_12_11 > 45_R_12_21_13_46 > ZINC02696091-945 $$$$ ZINC02696092 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.5281 1.3097 1.6431 C 0 0 0 0 0 0 -1.1663 1.9038 1.3444 C 0 0 0 0 0 0 -0.0146 1.0961 1.4123 C 0 0 0 0 0 0 1.2488 1.6506 1.1373 C 0 0 0 0 0 0 1.3671 3.0117 0.7955 C 0 0 0 0 0 0 0.2148 3.8348 0.7266 C 0 0 0 0 0 0 -1.0450 3.2666 1.0043 C 0 0 0 0 0 0 0.2348 5.1741 0.4031 O 0 0 0 0 0 0 1.4839 5.7761 0.1083 C 0 0 0 0 0 0 1.1841 7.2465 -0.2131 C 0 0 2 0 0 0 0.3450 7.2979 -0.9099 H 0 0 0 0 0 0 2.3966 8.0084 -0.7747 C 0 0 0 0 0 0 1.3312 10.0350 -1.7631 C 0 0 0 0 0 0 0.7958 11.4132 -1.3547 C 0 0 0 0 0 0 1.8901 12.3104 -0.8059 C 0 0 0 0 0 0 1.6755 13.7023 -0.7341 C 0 0 0 0 0 0 2.6679 14.5439 -0.1985 C 0 0 0 0 0 0 3.8766 13.9978 0.2709 C 0 0 0 0 0 0 4.0958 12.6090 0.2033 C 0 0 0 0 0 0 3.1071 11.7577 -0.3342 C 0 0 0 0 0 0 3.3802 10.2614 -0.4163 C 0 0 0 0 0 0 0.8336 7.9071 0.9895 O 0 0 0 0 0 0 -2.7455 1.3817 2.7091 H 0 0 0 0 0 0 -3.3131 1.8330 1.0963 H 0 0 0 0 0 0 -2.5656 0.2581 1.3567 H 0 0 0 0 0 0 -0.0952 0.0505 1.6756 H 0 0 0 0 0 0 2.1295 1.0267 1.1905 H 0 0 0 0 0 0 2.3559 3.3921 0.5939 H 0 0 0 0 0 0 -1.9290 3.8857 0.9554 H 0 0 0 0 0 0 2.1797 5.6889 0.9452 H 0 0 0 0 0 0 1.9280 5.2879 -0.7613 H 0 0 0 0 0 0 3.2720 7.7452 -0.1774 H 0 0 0 0 0 0 2.6206 7.7124 -1.8013 H 0 0 0 0 0 0 1.9381 10.1195 -2.6668 H 0 0 0 0 0 0 0.4906 9.3843 -2.0067 H 0 0 0 0 0 0 0.0244 11.3100 -0.5895 H 0 0 0 0 0 0 0.3210 11.8972 -2.2103 H 0 0 0 0 0 0 0.7486 14.1368 -1.0832 H 0 0 0 0 0 0 2.5013 15.6111 -0.1442 H 0 0 0 0 0 0 4.6361 14.6487 0.6822 H 0 0 0 0 0 0 5.0335 12.2098 0.5649 H 0 0 0 0 0 0 3.8415 9.9359 0.5181 H 0 0 0 0 0 0 4.1056 10.0892 -1.2134 H 0 0 0 0 0 0 0.2276 7.3356 1.4581 H 0 0 0 0 0 0 2.1528 9.4670 -0.6671 N 0 3 2 0 0 0 1.5941 9.5168 0.1830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 45 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02696092 > 10_S_22_9_12_11 > 45_R_12_21_13_46 > 25.5081 > 9.31358e-05 > 1 > 10_S_22_9_12_11 > 45_R_12_21_13_46 > 10_S_22_9_12_11 > 45_R_12_21_13_46 > ZINC02696092-946 $$$$ ZINC02696096 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.7044 1.5785 5.2149 C 0 0 0 0 0 0 4.2857 2.1175 3.8619 C 0 0 0 0 0 0 4.1493 1.2432 2.7662 C 0 0 0 0 0 0 3.7634 1.7464 1.5104 C 0 0 0 0 0 0 3.5138 3.1224 1.3437 C 0 0 0 0 0 0 3.6500 4.0122 2.4391 C 0 0 0 0 0 0 4.0374 3.4948 3.6919 C 0 0 0 0 0 0 3.4277 5.3702 2.3693 O 0 0 0 0 0 0 3.0458 5.9259 1.1222 C 0 0 0 0 0 0 2.8785 7.4330 1.3586 C 0 0 1 0 0 0 3.7444 7.8077 1.9081 H 0 0 0 0 0 0 2.6784 8.2349 0.0611 C 0 0 0 0 0 0 1.2212 10.1202 -0.6538 C 0 0 0 0 0 0 0.5550 11.4186 -0.1701 C 0 0 0 0 0 0 1.5432 12.3843 0.3129 N 0 0 0 0 0 0 2.4791 11.8625 1.3093 C 0 0 0 0 0 0 3.1417 10.5579 0.8337 C 0 0 0 0 0 0 1.4827 13.7021 -0.0045 C 0 0 0 0 0 0 1.7405 14.6934 0.9714 C 0 0 0 0 0 0 1.6793 16.0610 0.6405 C 0 0 0 0 0 0 1.3618 16.4562 -0.6717 C 0 0 0 0 0 0 1.1049 15.4803 -1.6517 C 0 0 0 0 0 0 1.1643 14.1127 -1.3201 C 0 0 0 0 0 0 1.7091 7.6386 2.1311 O 0 0 0 0 0 0 5.7915 1.5730 5.2987 H 0 0 0 0 0 0 4.3006 2.1893 6.0228 H 0 0 0 0 0 0 4.3454 0.5584 5.3558 H 0 0 0 0 0 0 4.3402 0.1855 2.8840 H 0 0 0 0 0 0 3.6594 1.0716 0.6729 H 0 0 0 0 0 0 3.2203 3.4619 0.3630 H 0 0 0 0 0 0 4.1462 4.1650 4.5322 H 0 0 0 0 0 0 3.8336 5.7496 0.3874 H 0 0 0 0 0 0 2.1213 5.4800 0.7498 H 0 0 0 0 0 0 3.6037 8.3119 -0.5128 H 0 0 0 0 0 0 1.9685 7.6940 -0.5677 H 0 0 0 0 0 0 1.7867 10.3124 -1.5675 H 0 0 0 0 0 0 0.4460 9.3942 -0.9048 H 0 0 0 0 0 0 -0.1330 11.2007 0.6490 H 0 0 0 0 0 0 -0.0663 11.8348 -0.9642 H 0 0 0 0 0 0 1.9432 11.7012 2.2466 H 0 0 0 0 0 0 3.2622 12.5929 1.5224 H 0 0 0 0 0 0 3.7469 10.1491 1.6436 H 0 0 0 0 0 0 3.8232 10.7759 0.0093 H 0 0 0 0 0 0 1.9692 14.4250 1.9917 H 0 0 0 0 0 0 1.8714 16.8095 1.3960 H 0 0 0 0 0 0 1.3143 17.5063 -0.9255 H 0 0 0 0 0 0 0.8641 15.7831 -2.6608 H 0 0 0 0 0 0 0.9788 13.3910 -2.1005 H 0 0 0 0 0 0 1.7203 6.9906 2.8333 H 0 0 0 0 0 0 2.1254 9.5717 0.3871 N 0 3 0 0 0 0 1.5471 9.3640 1.1979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02696096 > 10_R_24_9_12_11 > 41.9878 > 0.000131512 > 1 > 10_R_24_9_12_11 > 10_R_24_9_12_11 > ZINC02696096-947 $$$$ ZINC02696098 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.5085 7.4617 5.8923 C 0 0 0 0 0 0 -1.4329 6.9912 4.4538 C 0 0 0 0 0 0 -1.6335 7.9055 3.4015 C 0 0 0 0 0 0 -1.5657 7.4656 2.0670 C 0 0 0 0 0 0 -1.2991 6.1131 1.7784 C 0 0 0 0 0 0 -1.0976 5.1835 2.8296 C 0 0 0 0 0 0 -1.1683 5.6374 4.1624 C 0 0 0 0 0 0 -0.8328 3.8443 2.6425 O 0 0 0 0 0 0 -0.7641 3.3514 1.3149 C 0 0 0 0 0 0 -0.4645 1.8508 1.4296 C 0 0 1 0 0 0 -1.1351 1.4070 2.1682 H 0 0 0 0 0 0 -0.5735 1.1042 0.0892 C 0 0 0 0 0 0 0.7308 -0.6699 -1.0677 C 0 0 0 0 0 0 1.5436 -1.9584 -0.8498 C 0 0 0 0 0 0 0.7316 -2.9735 -0.1873 N 0 0 0 0 0 0 0.1026 -2.5459 1.0597 C 0 0 0 0 0 0 -0.7180 -1.2624 0.8507 C 0 0 0 0 0 0 0.5196 -4.1938 -0.7380 C 0 0 0 0 0 0 1.6362 -4.9508 -1.1559 C 0 0 0 0 0 0 1.4680 -6.2247 -1.7259 C 0 0 0 0 0 0 0.1762 -6.7518 -1.8881 C 0 0 0 0 0 0 -0.9453 -6.0034 -1.4860 C 0 0 0 0 0 0 -0.7926 -4.7153 -0.9108 C 0 0 0 0 0 0 -1.8666 -3.9270 -0.5380 O 0 0 0 0 0 0 -3.1754 -4.4692 -0.6559 C 0 0 0 0 0 0 0.8761 1.6929 1.8592 O 0 0 0 0 0 0 -2.5341 7.3976 6.2567 H 0 0 0 0 0 0 -0.8757 6.8524 6.5383 H 0 0 0 0 0 0 -1.1780 8.4972 5.9814 H 0 0 0 0 0 0 -1.8402 8.9455 3.6131 H 0 0 0 0 0 0 -1.7195 8.1709 1.2629 H 0 0 0 0 0 0 -1.2564 5.8223 0.7407 H 0 0 0 0 0 0 -1.0185 4.9362 4.9704 H 0 0 0 0 0 0 0.0062 3.8642 0.7353 H 0 0 0 0 0 0 -1.7251 3.5021 0.8196 H 0 0 0 0 0 0 -0.0775 1.7038 -0.6766 H 0 0 0 0 0 0 -1.6119 0.9944 -0.2287 H 0 0 0 0 0 0 -0.0466 -0.8491 -1.8129 H 0 0 0 0 0 0 1.3872 0.1031 -1.4706 H 0 0 0 0 0 0 2.4272 -1.7583 -0.2410 H 0 0 0 0 0 0 1.9084 -2.3243 -1.8119 H 0 0 0 0 0 0 0.8854 -2.3760 1.8009 H 0 0 0 0 0 0 -0.5263 -3.3372 1.4723 H 0 0 0 0 0 0 -1.0928 -0.9182 1.8150 H 0 0 0 0 0 0 -1.5908 -1.4772 0.2320 H 0 0 0 0 0 0 2.6375 -4.5681 -1.0244 H 0 0 0 0 0 0 2.3300 -6.7999 -2.0335 H 0 0 0 0 0 0 0.0441 -7.7321 -2.3248 H 0 0 0 0 0 0 -1.9172 -6.4460 -1.6406 H 0 0 0 0 0 0 -3.4268 -4.6845 -1.6954 H 0 0 0 0 0 0 -3.2883 -5.3765 -0.0605 H 0 0 0 0 0 0 -3.9008 -3.7440 -0.2875 H 0 0 0 0 0 0 1.0163 2.3138 2.5717 H 0 0 0 0 0 0 0.1039 -0.2099 0.1985 N 0 3 0 0 0 0 0.8641 -0.0004 0.8405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02696098 > 10_R_26_9_12_11 > 45.5045 > 8.92464e-05 > 1 > 10_R_26_9_12_11 > 10_R_26_9_12_11 > ZINC02696098-948 $$$$ ZINC02696099 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.7446 1.4023 5.0488 C 0 0 0 0 0 0 4.3412 1.9937 3.7132 C 0 0 0 0 0 0 4.2449 1.1678 2.5765 C 0 0 0 0 0 0 3.8732 1.7198 1.3371 C 0 0 0 0 0 0 3.5977 3.0966 1.2276 C 0 0 0 0 0 0 3.6934 3.9380 2.3646 C 0 0 0 0 0 0 4.0671 3.3721 3.6005 C 0 0 0 0 0 0 3.4438 5.2931 2.3517 O 0 0 0 0 0 0 3.0746 5.8971 1.1233 C 0 0 0 0 0 0 2.8707 7.3881 1.4242 C 0 0 1 0 0 0 3.7178 7.7549 2.0073 H 0 0 0 0 0 0 2.6784 8.2441 0.1605 C 0 0 0 0 0 0 1.1936 10.1280 -0.4988 C 0 0 0 0 0 0 0.4913 11.3901 0.0281 C 0 0 0 0 0 0 1.4516 12.3534 0.5685 N 0 0 0 0 0 0 2.3735 11.8077 1.5652 C 0 0 0 0 0 0 3.0738 10.5384 1.0486 C 0 0 0 0 0 0 1.3984 13.6763 0.2738 C 0 0 0 0 0 0 1.6295 14.6496 1.2720 C 0 0 0 0 0 0 1.5766 16.0235 0.9664 C 0 0 0 0 0 0 1.2931 16.4540 -0.3517 C 0 0 0 0 0 0 1.0653 15.4839 -1.3450 C 0 0 0 0 0 0 1.1151 14.1109 -1.0400 C 0 0 0 0 0 0 1.2230 17.7721 -0.7420 O 0 0 0 0 0 0 1.4268 18.7773 0.2409 C 0 0 0 0 0 0 1.6826 7.5343 2.1817 O 0 0 0 0 0 0 5.8298 1.4147 5.1544 H 0 0 0 0 0 0 4.3125 1.9675 5.8750 H 0 0 0 0 0 0 4.4043 0.3698 5.1362 H 0 0 0 0 0 0 4.4559 0.1098 2.6504 H 0 0 0 0 0 0 3.7999 1.0818 0.4680 H 0 0 0 0 0 0 3.3164 3.4743 0.2574 H 0 0 0 0 0 0 4.1451 4.0053 4.4723 H 0 0 0 0 0 0 3.8801 5.7705 0.3976 H 0 0 0 0 0 0 2.1672 5.4499 0.7124 H 0 0 0 0 0 0 3.6129 8.3671 -0.3900 H 0 0 0 0 0 0 1.9935 7.7174 -0.5069 H 0 0 0 0 0 0 1.7722 10.3716 -1.3918 H 0 0 0 0 0 0 0.4388 9.3982 -0.7967 H 0 0 0 0 0 0 -0.2051 11.1228 0.8251 H 0 0 0 0 0 0 -0.1260 11.8280 -0.7576 H 0 0 0 0 0 0 1.8182 11.5942 2.4804 H 0 0 0 0 0 0 3.1360 12.5426 1.8305 H 0 0 0 0 0 0 3.6690 10.1062 1.8538 H 0 0 0 0 0 0 3.7692 10.8063 0.2509 H 0 0 0 0 0 0 1.8311 14.3620 2.2926 H 0 0 0 0 0 0 1.7536 16.7296 1.7633 H 0 0 0 0 0 0 0.8516 15.8028 -2.3549 H 0 0 0 0 0 0 0.9497 13.4062 -1.8399 H 0 0 0 0 0 0 0.6827 18.7149 1.0361 H 0 0 0 0 0 0 2.4260 18.7152 0.6740 H 0 0 0 0 0 0 1.3303 19.7589 -0.2232 H 0 0 0 0 0 0 1.6937 6.8544 2.8530 H 0 0 0 0 0 0 2.0891 9.5523 0.5351 N 0 3 0 0 0 0 1.4994 9.2945 1.3231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02696099 > 10_R_26_9_12_11 > 39.2527 > 6.3845e-05 > 1 > 10_R_26_9_12_11 > 10_R_26_9_12_11 > ZINC02696099-949 $$$$ ZINC02696101 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.9434 14.0351 -6.1314 C 0 0 0 0 0 0 -0.3363 13.5214 -4.8415 C 0 0 0 0 0 0 0.1513 14.4289 -3.8812 C 0 0 0 0 0 0 0.7167 13.9495 -2.6856 C 0 0 0 0 0 0 0.7986 12.5642 -2.4450 C 0 0 0 0 0 0 0.3132 11.6413 -3.4056 C 0 0 0 0 0 0 -0.2511 12.1351 -4.5993 C 0 0 0 0 0 0 0.3534 10.2720 -3.2570 O 0 0 0 0 0 0 0.9051 9.7409 -2.0640 C 0 0 0 0 0 0 0.8064 8.2146 -2.1895 C 0 0 2 0 0 0 -0.1990 7.9468 -2.5208 H 0 0 0 0 0 0 1.1584 7.4719 -0.8891 C 0 0 0 0 0 0 2.4580 5.4315 -0.3089 C 0 0 0 0 0 0 2.8171 4.0091 -0.7755 C 0 0 0 0 0 0 1.6208 3.1897 -0.9723 N 0 0 0 0 0 0 0.5948 3.7953 -1.8223 C 0 0 0 0 0 0 0.2244 5.2060 -1.3376 C 0 0 0 0 0 0 1.5309 1.9137 -0.5212 C 0 0 0 0 0 0 0.2983 1.3956 -0.0657 C 0 0 0 0 0 0 0.2080 0.0730 0.4065 C 0 0 0 0 0 0 1.3389 -0.7638 0.4341 C 0 0 0 0 0 0 2.5761 -0.2496 -0.0218 C 0 0 0 0 0 0 2.6680 1.0749 -0.4920 C 0 0 0 0 0 0 1.1554 -2.0418 0.9113 O 0 0 0 0 0 0 2.2724 -2.9191 0.9338 C 0 0 0 0 0 0 1.7481 7.7821 -3.1554 O 0 0 0 0 0 0 -0.1693 14.1602 -6.8890 H 0 0 0 0 0 0 -1.6919 13.3419 -6.5163 H 0 0 0 0 0 0 -1.4292 14.9991 -5.9764 H 0 0 0 0 0 0 0.0942 15.4942 -4.0576 H 0 0 0 0 0 0 1.0890 14.6497 -1.9516 H 0 0 0 0 0 0 1.2402 12.2438 -1.5147 H 0 0 0 0 0 0 -0.6230 11.4399 -5.3379 H 0 0 0 0 0 0 0.3206 10.0826 -1.2077 H 0 0 0 0 0 0 1.9402 10.0591 -1.9236 H 0 0 0 0 0 0 0.3716 7.5748 -0.1395 H 0 0 0 0 0 0 2.0522 7.9332 -0.4645 H 0 0 0 0 0 0 2.0766 5.3964 0.7134 H 0 0 0 0 0 0 3.3638 6.0400 -0.2892 H 0 0 0 0 0 0 3.4789 3.5565 -0.0344 H 0 0 0 0 0 0 3.3786 4.0430 -1.7111 H 0 0 0 0 0 0 0.9824 3.8418 -2.8418 H 0 0 0 0 0 0 -0.3007 3.1754 -1.8833 H 0 0 0 0 0 0 -0.2932 5.1407 -0.3787 H 0 0 0 0 0 0 -0.4740 5.6545 -2.0450 H 0 0 0 0 0 0 -0.5935 2.0024 -0.0511 H 0 0 0 0 0 0 -0.7401 -0.3095 0.7560 H 0 0 0 0 0 0 3.4701 -0.8540 -0.0246 H 0 0 0 0 0 0 3.6254 1.4241 -0.8477 H 0 0 0 0 0 0 1.9617 -3.8868 1.3278 H 0 0 0 0 0 0 2.6705 -3.0844 -0.0682 H 0 0 0 0 0 0 3.0648 -2.5398 1.5805 H 0 0 0 0 0 0 1.6809 8.3795 -3.8983 H 0 0 0 0 0 0 1.4389 6.0482 -1.1944 N 0 3 0 0 0 0 1.8563 6.1145 -2.1198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02696101 > 10_S_26_9_12_11 > 39.245 > 6.91096e-05 > 1 > 10_S_26_9_12_11 > 10_S_26_9_12_11 > ZINC02696101-950 $$$$ ZINC02699212 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.6128 4.5892 -3.4263 C 0 0 0 0 0 0 2.6681 5.7355 -3.0471 C 0 0 0 0 0 0 1.2414 5.4762 -3.4994 C 0 0 0 0 0 0 0.7331 6.1319 -4.6389 C 0 0 0 0 0 0 -0.5856 5.8792 -5.0641 C 0 0 0 0 0 0 -1.3960 4.9745 -4.3498 C 0 0 0 0 0 0 -0.9045 4.3106 -3.1895 C 0 0 0 0 0 0 0.4281 4.5711 -2.7844 C 0 0 0 0 0 0 -1.7458 3.3962 -2.4843 C 0 0 0 0 0 0 -3.0699 3.1986 -2.9795 C 0 0 0 0 0 0 -3.4842 3.8684 -4.1500 C 0 0 0 0 0 0 -4.0724 2.2966 -2.3585 C 0 0 0 0 0 0 -4.4477 1.2920 -2.9542 O 0 0 0 0 0 0 -4.5496 2.6450 -0.9924 C 0 0 0 0 0 0 -4.5694 3.9845 -0.5318 C 0 0 0 0 0 0 -5.0139 4.2811 0.7718 C 0 0 0 0 0 0 -5.4490 3.2467 1.6210 C 0 0 0 0 0 0 -5.4498 1.9153 1.1652 C 0 0 0 0 0 0 -5.0060 1.6161 -0.1375 C 0 0 0 0 0 0 -1.2621 2.7240 -1.3946 N 0 0 0 0 0 0 -1.1182 1.2624 -1.4140 C 0 0 0 0 0 0 -0.0078 0.7497 -0.4752 C 0 0 0 0 0 0 -0.1276 2.8030 0.8513 C 0 0 0 0 0 0 -1.2319 3.3599 -0.0713 C 0 0 0 0 0 0 0.8258 0.7310 1.8510 C 0 0 0 0 0 0 0.4209 0.9439 3.3186 C 0 0 0 0 0 0 3.3108 3.6468 -2.9698 H 0 0 0 0 0 0 3.6436 4.4434 -4.5070 H 0 0 0 0 0 0 4.6312 4.8028 -3.0983 H 0 0 0 0 0 0 3.0319 6.6670 -3.4850 H 0 0 0 0 0 0 2.6829 5.8885 -1.9671 H 0 0 0 0 0 0 1.3576 6.8231 -5.1933 H 0 0 0 0 0 0 -0.9385 6.3942 -5.9485 H 0 0 0 0 0 0 0.8492 4.0732 -1.9265 H 0 0 0 0 0 0 -4.4660 3.7409 -4.5942 H 0 0 0 0 0 0 -4.2626 4.8020 -1.1678 H 0 0 0 0 0 0 -5.0446 5.3052 1.1195 H 0 0 0 0 0 0 -5.8105 3.4774 2.6145 H 0 0 0 0 0 0 -5.8151 1.1268 1.8098 H 0 0 0 0 0 0 -5.0348 0.5901 -0.4814 H 0 0 0 0 0 0 -0.9182 0.9220 -2.4328 H 0 0 0 0 0 0 -2.0654 0.8044 -1.1238 H 0 0 0 0 0 0 -0.0479 -0.3410 -0.4391 H 0 0 0 0 0 0 0.9721 1.0108 -0.8804 H 0 0 0 0 0 0 0.8511 3.1439 0.5083 H 0 0 0 0 0 0 -0.2658 3.2187 1.8502 H 0 0 0 0 0 0 -1.1156 4.4412 -0.1727 H 0 0 0 0 0 0 -2.1971 3.2069 0.4128 H 0 0 0 0 0 0 0.8960 -0.3459 1.6838 H 0 0 0 0 0 0 1.8258 1.1310 1.6711 H 0 0 0 0 0 0 1.1126 0.4201 3.9812 H 0 0 0 0 0 0 0.4439 1.9926 3.6157 H 0 0 0 0 0 0 -0.5756 0.5524 3.5285 H 0 0 0 0 0 0 -2.6489 4.7243 -4.7765 N 0 3 0 0 0 0 -2.9799 5.1973 -5.6219 H 0 0 0 0 0 0 -0.1486 1.3170 0.8904 N 0 3 0 0 0 0 -1.0685 1.0455 1.2112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 54 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 11 54 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 56 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 56 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC02699212 > 157.475 > 5.90641e-05 > 1 > ZINC02699212-951 $$$$ ZINC02701385 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.6936 -1.4892 -2.1356 C 0 0 0 0 0 0 3.0888 -0.2350 -1.5135 C 0 0 0 0 0 0 2.0679 -0.3517 -0.8286 O 0 0 0 0 0 0 3.7857 1.0616 -1.7791 C 0 0 0 0 0 0 5.1881 1.0599 -1.9805 C 0 0 0 0 0 0 5.8889 2.2597 -2.2069 C 0 0 0 0 0 0 5.1977 3.4829 -2.2327 C 0 0 0 0 0 0 3.8070 3.5043 -2.0277 C 0 0 0 0 0 0 3.0982 2.3082 -1.7928 C 0 0 0 0 0 0 1.7401 2.3970 -1.6270 O 0 0 0 0 0 0 1.3330 2.5520 -0.2775 C 0 0 0 0 0 0 -0.0204 1.8345 -0.1437 C 0 0 1 0 0 0 -0.0702 1.0280 -0.8767 H 0 0 0 0 0 0 -0.2597 1.2659 1.2616 C 0 0 0 0 0 0 -1.9073 -0.5392 0.8194 C 0 0 0 0 0 0 -3.4079 -0.8727 0.7958 C 0 0 0 0 0 0 -4.0435 -0.7296 2.1939 C 0 0 0 0 0 0 -3.7499 0.6783 2.7420 C 0 0 0 0 0 0 -2.2422 0.9887 2.7312 C 0 0 0 0 0 0 -5.5564 -1.0347 2.1973 C 0 0 0 0 0 0 -5.8770 -2.4327 1.7013 C 0 0 0 0 0 0 -6.4235 -2.6243 0.4141 C 0 0 0 0 0 0 -6.7100 -3.9242 -0.0460 C 0 0 0 0 0 0 -6.4539 -5.0365 0.7784 C 0 0 0 0 0 0 -5.9133 -4.8488 2.0649 C 0 0 0 0 0 0 -5.6260 -3.5496 2.5264 C 0 0 0 0 0 0 -1.0836 2.7332 -0.4058 O 0 0 0 0 0 0 4.5219 -1.8527 -1.5282 H 0 0 0 0 0 0 2.9438 -2.2772 -2.2016 H 0 0 0 0 0 0 4.0583 -1.2804 -3.1413 H 0 0 0 0 0 0 5.7528 0.1388 -1.9582 H 0 0 0 0 0 0 6.9589 2.2422 -2.3624 H 0 0 0 0 0 0 5.7337 4.4041 -2.4132 H 0 0 0 0 0 0 3.2802 4.4472 -2.0584 H 0 0 0 0 0 0 1.2717 3.6072 -0.0068 H 0 0 0 0 0 0 2.0615 2.0949 0.3965 H 0 0 0 0 0 0 0.4340 0.4528 1.4855 H 0 0 0 0 0 0 -0.0604 2.0550 1.9890 H 0 0 0 0 0 0 -1.5105 -0.6172 -0.1936 H 0 0 0 0 0 0 -1.3728 -1.2784 1.4193 H 0 0 0 0 0 0 -3.5364 -1.8915 0.4252 H 0 0 0 0 0 0 -3.9241 -0.2269 0.0832 H 0 0 0 0 0 0 -3.5654 -1.4544 2.8560 H 0 0 0 0 0 0 -4.1325 0.7668 3.7606 H 0 0 0 0 0 0 -4.2857 1.4257 2.1537 H 0 0 0 0 0 0 -1.7195 0.3362 3.4334 H 0 0 0 0 0 0 -2.0889 2.0126 3.0771 H 0 0 0 0 0 0 -5.9583 -0.9344 3.2070 H 0 0 0 0 0 0 -6.0941 -0.3057 1.5888 H 0 0 0 0 0 0 -6.6304 -1.7797 -0.2272 H 0 0 0 0 0 0 -7.1331 -4.0700 -1.0298 H 0 0 0 0 0 0 -6.6797 -6.0334 0.4270 H 0 0 0 0 0 0 -5.7258 -5.7033 2.6995 H 0 0 0 0 0 0 -5.2182 -3.4180 3.5182 H 0 0 0 0 0 0 -0.8779 3.1909 -1.2168 H 0 0 0 0 0 0 -1.6689 0.8211 1.3708 N 0 3 0 0 0 0 -2.1308 1.4903 0.7584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02701385 > 12_R_27_11_14_13 > 48.1299 > 8.36287e-05 > 1 > 12_R_27_11_14_13 > 12_R_27_11_14_13 > ZINC02701385-952 $$$$ ZINC02705840 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 4.9318 -2.6653 5.6604 C 0 0 0 0 0 0 4.8333 -2.1966 4.3220 O 0 0 0 0 0 0 3.6458 -2.3829 3.6530 C 0 0 0 0 0 0 2.5285 -3.0735 4.1807 C 0 0 0 0 0 0 1.3562 -3.2161 3.4151 C 0 0 0 0 0 0 1.2859 -2.6769 2.1174 C 0 0 0 0 0 0 2.3934 -1.9832 1.5776 C 0 0 0 0 0 0 3.5640 -1.8448 2.3548 C 0 0 0 0 0 0 2.3582 -1.4121 0.1630 C 0 0 2 0 0 0 3.3576 -1.0246 -0.0444 H 0 0 0 0 0 0 1.3850 -0.2368 0.0714 C 0 0 0 0 0 0 1.7300 0.9026 -0.7048 C 0 0 0 0 0 0 0.8133 1.8670 -0.6849 N 0 0 0 0 0 0 -0.3057 1.6556 0.0545 C 0 0 0 0 0 0 -0.2181 0.0487 0.8278 S 0 0 0 0 0 0 -1.0446 2.7160 -0.0895 N 0 0 0 0 0 0 -0.3080 3.5311 -0.9262 C 0 0 0 0 0 0 0.8638 3.0297 -1.3361 N 0 0 0 0 0 0 2.8714 0.9693 -1.4451 O 0 0 0 0 0 0 3.1360 -3.5684 -0.8270 C 0 0 0 0 0 0 2.6108 -4.8147 -1.5517 C 0 0 0 0 0 0 1.9925 -4.4793 -2.8955 C 0 0 0 0 0 0 1.7541 -5.5109 -3.8267 C 0 0 0 0 0 0 1.1527 -5.2197 -5.0650 C 0 0 0 0 0 0 0.7848 -3.8978 -5.3761 C 0 0 0 0 0 0 1.0193 -2.8643 -4.4497 C 0 0 0 0 0 0 1.6230 -3.1478 -3.2061 C 0 0 0 0 0 0 1.8843 -2.0102 -2.2291 C 0 0 0 0 0 0 5.9154 -2.4152 6.0583 H 0 0 0 0 0 0 4.1876 -2.1950 6.3047 H 0 0 0 0 0 0 4.8222 -3.7493 5.7130 H 0 0 0 0 0 0 2.5451 -3.5000 5.1731 H 0 0 0 0 0 0 0.5072 -3.7390 3.8345 H 0 0 0 0 0 0 0.3675 -2.7960 1.5602 H 0 0 0 0 0 0 4.4255 -1.3161 1.9704 H 0 0 0 0 0 0 -0.6505 4.5062 -1.2432 H 0 0 0 0 0 0 2.9271 1.8490 -1.8142 H 0 0 0 0 0 0 4.0438 -3.2047 -1.3130 H 0 0 0 0 0 0 3.4268 -3.8630 0.1818 H 0 0 0 0 0 0 3.4223 -5.5313 -1.6936 H 0 0 0 0 0 0 1.8570 -5.3195 -0.9449 H 0 0 0 0 0 0 2.0260 -6.5332 -3.6007 H 0 0 0 0 0 0 0.9718 -6.0118 -5.7789 H 0 0 0 0 0 0 0.3246 -3.6788 -6.3301 H 0 0 0 0 0 0 0.7362 -1.8540 -4.7119 H 0 0 0 0 0 0 1.0268 -1.3378 -2.2730 H 0 0 0 0 0 0 2.7546 -1.4521 -2.5790 H 0 0 0 0 0 0 2.1054 -2.4926 -0.8379 N 0 3 2 0 0 0 1.2410 -2.9313 -0.5592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 48 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02705840 > 9_R_48_11_7_10 > 48_R_9_28_20_49 > 19.1945 > 6.89919e-05 > 1 > 9_R_48_11_7_10 > 48_R_9_28_20_49 > 9_R_48_11_7_10 > 48_R_9_28_20_49 > ZINC02705840-953 $$$$ ZINC02707736 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -4.0387 1.6410 -2.7399 C 0 0 0 0 0 0 -3.7548 1.7016 -1.2424 C 0 0 0 0 0 0 -2.4069 1.7017 -0.7825 C 0 0 0 0 0 0 -2.1756 1.7763 0.6370 C 0 0 0 0 0 0 -3.2195 1.7615 1.5274 N 0 3 0 0 0 0 -3.2336 1.6760 2.8800 C 0 0 0 0 0 0 -2.1917 1.5347 3.7971 C 0 0 0 0 0 0 -2.5440 1.4691 5.1629 C 0 0 0 0 0 0 -3.8888 1.5382 5.5827 C 0 0 0 0 0 0 -4.9430 1.6537 4.6535 C 0 0 0 0 0 0 -4.5794 1.7056 3.3110 C 0 0 0 0 0 0 -5.3385 1.7649 2.1246 N 0 0 0 0 0 0 -6.3504 1.7694 2.0416 H 0 0 0 0 0 0 -4.4718 1.7645 1.1037 C 0 0 0 0 0 0 -4.8057 1.7528 -0.2867 C 0 0 0 0 0 0 -6.2064 1.7663 -0.6948 C 0 0 0 0 0 0 -7.3180 1.7785 -1.0015 N 0 0 0 0 0 0 -0.8483 1.8990 0.8881 N 0 0 0 0 0 0 -0.1185 1.4366 -0.2986 C 0 0 0 0 0 0 -1.0770 1.6133 -1.4744 C 0 0 0 0 0 0 -0.3113 3.1286 1.4804 C 0 0 0 0 0 0 1.0695 2.9293 2.1597 C 0 0 0 0 0 0 2.0852 5.1566 1.6927 C 0 0 0 0 0 0 2.7254 6.4082 2.3272 C 0 0 0 0 0 0 3.7975 5.9974 3.1605 O 0 0 0 0 0 0 3.3780 5.1831 4.2440 C 0 0 0 0 0 0 2.7622 3.8900 3.6739 C 0 0 0 0 0 0 -4.5963 0.7373 -2.9916 H 0 0 0 0 0 0 -4.6269 2.5024 -3.0604 H 0 0 0 0 0 0 -3.1232 1.6351 -3.3316 H 0 0 0 0 0 0 -1.1635 1.4352 3.4926 H 0 0 0 0 0 0 -1.7708 1.3439 5.9095 H 0 0 0 0 0 0 -4.1196 1.4772 6.6391 H 0 0 0 0 0 0 -5.9734 1.6781 4.9829 H 0 0 0 0 0 0 0.1073 0.3760 -0.1649 H 0 0 0 0 0 0 0.8269 1.9463 -0.4887 H 0 0 0 0 0 0 -0.8856 2.5393 -2.0181 H 0 0 0 0 0 0 -1.0306 0.7774 -2.1745 H 0 0 0 0 0 0 -0.2422 3.8716 0.6846 H 0 0 0 0 0 0 -1.0263 3.5292 2.2002 H 0 0 0 0 0 0 0.9561 2.1946 2.9582 H 0 0 0 0 0 0 1.7910 2.4976 1.4643 H 0 0 0 0 0 0 2.8109 4.6854 1.0262 H 0 0 0 0 0 0 1.2451 5.4684 1.0716 H 0 0 0 0 0 0 1.9961 6.9837 2.9001 H 0 0 0 0 0 0 3.1133 7.0697 1.5514 H 0 0 0 0 0 0 2.6675 5.7212 4.8741 H 0 0 0 0 0 0 4.2421 4.9486 4.8673 H 0 0 0 0 0 0 2.4100 3.2648 4.4964 H 0 0 0 0 0 0 3.5405 3.3212 3.1602 H 0 0 0 0 0 0 1.6470 4.1802 2.7302 N 0 3 0 0 0 0 0.9233 4.6278 3.2767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 15 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 51 52 1 0 0 0 M CHG 2 5 1 51 1 M END > ZINC02707736 > 168.159 > 9.14024e-05 > 1 > ZINC02707736-954 $$$$ ZINC02710217 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 6.8585 11.2345 -1.0579 C 0 0 0 0 0 0 5.6759 12.1712 -0.9014 C 0 0 0 0 0 0 5.8959 13.5628 -0.8322 C 0 0 0 0 0 0 4.8110 14.4454 -0.6862 C 0 0 0 0 0 0 3.5020 13.9382 -0.6090 C 0 0 0 0 0 0 3.2769 12.5500 -0.6779 C 0 0 0 0 0 0 4.3638 11.6505 -0.8254 C 0 0 0 0 0 0 4.2229 10.2806 -0.9014 O 0 0 0 0 0 0 2.9195 9.7299 -0.8153 C 0 0 0 0 0 0 3.0904 8.2090 -0.9253 C 0 0 1 0 0 0 3.8882 7.8886 -0.2522 H 0 0 0 0 0 0 1.7970 7.4282 -0.6353 C 0 0 0 0 0 0 2.6777 5.1277 -0.2604 C 0 0 0 0 0 0 2.9113 3.7627 -0.9318 C 0 0 0 0 0 0 1.6633 3.1999 -1.4480 N 0 0 0 0 0 0 0.8939 4.0993 -2.3090 C 0 0 0 0 0 0 0.6508 5.4580 -1.6318 C 0 0 0 0 0 0 1.3173 1.9021 -1.2589 C 0 0 0 0 0 0 -0.0359 1.5348 -1.0880 C 0 0 0 0 0 0 -0.3924 0.1883 -0.8868 C 0 0 0 0 0 0 0.5865 -0.8218 -0.8535 C 0 0 0 0 0 0 1.9437 -0.4589 -1.0250 C 0 0 0 0 0 0 2.3017 0.8888 -1.2236 C 0 0 0 0 0 0 0.1445 -2.1098 -0.6526 O 0 0 0 0 0 0 1.1049 -3.1564 -0.6351 C 0 0 0 0 0 0 3.4486 7.8944 -2.2592 O 0 0 0 0 0 0 6.7774 10.6768 -1.9908 H 0 0 0 0 0 0 7.8026 11.7800 -1.0708 H 0 0 0 0 0 0 6.8904 10.5246 -0.2313 H 0 0 0 0 0 0 6.8983 13.9626 -0.8904 H 0 0 0 0 0 0 4.9840 15.5113 -0.6335 H 0 0 0 0 0 0 2.6695 14.6180 -0.4970 H 0 0 0 0 0 0 2.2559 12.2089 -0.6148 H 0 0 0 0 0 0 2.2691 10.1114 -1.6051 H 0 0 0 0 0 0 2.4776 9.9860 0.1494 H 0 0 0 0 0 0 0.9738 7.9302 -1.1475 H 0 0 0 0 0 0 1.5502 7.4363 0.4280 H 0 0 0 0 0 0 2.1179 4.9857 0.6660 H 0 0 0 0 0 0 3.6404 5.5592 0.0159 H 0 0 0 0 0 0 3.3673 3.0897 -0.2030 H 0 0 0 0 0 0 3.6233 3.8563 -1.7540 H 0 0 0 0 0 0 1.4525 4.2406 -3.2362 H 0 0 0 0 0 0 -0.0571 3.6587 -2.6112 H 0 0 0 0 0 0 -0.0339 5.3353 -0.7906 H 0 0 0 0 0 0 0.1660 6.1291 -2.3430 H 0 0 0 0 0 0 -0.8216 2.2739 -1.0889 H 0 0 0 0 0 0 -1.4309 -0.0786 -0.7534 H 0 0 0 0 0 0 2.7299 -1.1981 -1.0121 H 0 0 0 0 0 0 3.3455 1.1227 -1.3681 H 0 0 0 0 0 0 1.6396 -3.2235 -1.5835 H 0 0 0 0 0 0 1.8218 -3.0266 0.1767 H 0 0 0 0 0 0 0.5971 -4.1078 -0.4761 H 0 0 0 0 0 0 4.1093 8.5304 -2.5279 H 0 0 0 0 0 0 1.9276 6.0455 -1.1551 N 0 3 0 0 0 0 2.5095 6.1884 -1.9773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02710217 > 10_R_26_9_12_11 > 36.7332 > 8.30333e-05 > 1 > 10_R_26_9_12_11 > 10_R_26_9_12_11 > ZINC02710217-955 $$$$ ZINC02710219 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.5516 3.3947 0.1794 C 0 0 0 0 0 0 4.8976 2.8389 -1.0712 C 0 0 0 0 0 0 5.7042 2.4203 -2.1499 C 0 0 0 0 0 0 5.1144 1.9035 -3.3172 C 0 0 0 0 0 0 3.7150 1.8040 -3.4087 C 0 0 0 0 0 0 2.9052 2.2203 -2.3347 C 0 0 0 0 0 0 3.4895 2.7428 -1.1524 C 0 0 0 0 0 0 2.7636 3.1691 -0.0599 O 0 0 0 0 0 0 1.3492 3.0961 -0.1186 C 0 0 0 0 0 0 0.8379 3.6381 1.2227 C 0 0 1 0 0 0 1.3495 4.5758 1.4486 H 0 0 0 0 0 0 -0.6873 3.8361 1.2586 C 0 0 0 0 0 0 -2.4937 3.4037 2.9140 C 0 0 0 0 0 0 -2.8160 3.3973 4.4177 C 0 0 0 0 0 0 -2.5970 4.7114 5.0258 N 0 0 0 0 0 0 -1.2844 5.3023 4.7589 C 0 0 0 0 0 0 -0.9550 5.3017 3.2556 C 0 0 0 0 0 0 -3.4598 5.2418 5.9280 C 0 0 0 0 0 0 -2.9813 5.8993 7.0861 C 0 0 0 0 0 0 -3.8794 6.4504 8.0208 C 0 0 0 0 0 0 -5.2655 6.3535 7.8086 C 0 0 0 0 0 0 -5.7539 5.7044 6.6615 C 0 0 0 0 0 0 -4.8571 5.1511 5.7267 C 0 0 0 0 0 0 -6.1271 6.8845 8.7049 F 0 0 0 0 0 0 1.1343 2.6885 2.2313 O 0 0 0 0 0 0 5.3134 2.7694 1.0397 H 0 0 0 0 0 0 6.6368 3.4343 0.0800 H 0 0 0 0 0 0 5.1939 4.4055 0.3758 H 0 0 0 0 0 0 6.7809 2.4928 -2.0895 H 0 0 0 0 0 0 5.7364 1.5838 -4.1416 H 0 0 0 0 0 0 3.2635 1.4065 -4.3065 H 0 0 0 0 0 0 1.8376 2.1241 -2.4516 H 0 0 0 0 0 0 0.9845 3.7210 -0.9359 H 0 0 0 0 0 0 1.0063 2.0731 -0.2867 H 0 0 0 0 0 0 -0.9966 4.6989 0.6658 H 0 0 0 0 0 0 -1.1552 2.9625 0.8003 H 0 0 0 0 0 0 -3.2338 4.0015 2.3788 H 0 0 0 0 0 0 -2.5681 2.3850 2.5295 H 0 0 0 0 0 0 -2.1762 2.6768 4.9310 H 0 0 0 0 0 0 -3.8345 3.0402 4.5750 H 0 0 0 0 0 0 -0.5277 4.7472 5.3165 H 0 0 0 0 0 0 -1.2442 6.3309 5.1229 H 0 0 0 0 0 0 0.0689 5.6496 3.1143 H 0 0 0 0 0 0 -1.6037 6.0128 2.7406 H 0 0 0 0 0 0 -1.9238 5.9762 7.2889 H 0 0 0 0 0 0 -3.5100 6.9461 8.9066 H 0 0 0 0 0 0 -6.8201 5.6370 6.5025 H 0 0 0 0 0 0 -5.2662 4.6758 4.8487 H 0 0 0 0 0 0 2.0288 2.3890 2.0779 H 0 0 0 0 0 0 -1.1370 3.9510 2.6671 N 0 3 0 0 0 0 -0.4806 3.3359 3.1427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02710219 > 10_R_25_9_12_11 > 34.514 > 6.9485e-05 > 1 > 10_R_25_9_12_11 > 10_R_25_9_12_11 > ZINC02710219-956 $$$$ ZINC02710221 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.1299 1.3561 -0.0799 C 0 0 0 0 0 0 0.1493 -0.1587 -0.0032 C 0 0 0 0 0 0 0.2967 -0.7892 1.2499 C 0 0 0 0 0 0 0.3158 -2.1925 1.3393 C 0 0 0 0 0 0 0.1873 -2.9694 0.1745 C 0 0 0 0 0 0 0.0401 -2.3449 -1.0788 C 0 0 0 0 0 0 0.0199 -0.9303 -1.1807 C 0 0 0 0 0 0 -0.1192 -0.2472 -2.3708 O 0 0 0 0 0 0 -0.2633 -0.9956 -3.5661 C 0 0 0 0 0 0 -0.3994 0.0309 -4.6984 C 0 0 2 0 0 0 -1.1316 0.7877 -4.4098 H 0 0 0 0 0 0 -0.7816 -0.5986 -6.0491 C 0 0 0 0 0 0 -1.5325 1.3966 -7.3389 C 0 0 0 0 0 0 -1.0699 2.4494 -8.3593 C 0 0 0 0 0 0 -0.6234 1.8313 -9.6094 N 0 0 0 0 0 0 0.3684 0.7661 -9.4500 C 0 0 0 0 0 0 -0.0789 -0.2816 -8.4145 C 0 0 0 0 0 0 -0.9475 2.3424 -10.8233 C 0 0 0 0 0 0 0.0168 2.4201 -11.8560 C 0 0 0 0 0 0 -0.3226 2.9502 -13.1161 C 0 0 0 0 0 0 -1.6294 3.4066 -13.3602 C 0 0 0 0 0 0 -2.5972 3.3336 -12.3435 C 0 0 0 0 0 0 -2.2590 2.8054 -11.0822 C 0 0 0 0 0 0 -1.9554 3.9135 -14.5703 F 0 0 0 0 0 0 0.8598 0.6493 -4.8956 O 0 0 0 0 0 0 0.9642 1.7142 -0.6828 H 0 0 0 0 0 0 -0.7992 1.6997 -0.5346 H 0 0 0 0 0 0 0.2087 1.8082 0.9093 H 0 0 0 0 0 0 0.3960 -0.2009 2.1511 H 0 0 0 0 0 0 0.4290 -2.6717 2.3017 H 0 0 0 0 0 0 0.2023 -4.0476 0.2452 H 0 0 0 0 0 0 -0.0543 -2.9827 -1.9432 H 0 0 0 0 0 0 0.5908 -1.6552 -3.7327 H 0 0 0 0 0 0 -1.1655 -1.6073 -3.5078 H 0 0 0 0 0 0 -0.1798 -1.4990 -6.1878 H 0 0 0 0 0 0 -1.8250 -0.9188 -6.0648 H 0 0 0 0 0 0 -2.4543 0.9271 -7.6875 H 0 0 0 0 0 0 -1.7664 1.8922 -6.3960 H 0 0 0 0 0 0 -0.2369 3.0233 -7.9487 H 0 0 0 0 0 0 -1.8657 3.1764 -8.5260 H 0 0 0 0 0 0 1.3199 1.2127 -9.1548 H 0 0 0 0 0 0 0.5465 0.2603 -10.4011 H 0 0 0 0 0 0 0.7386 -0.9837 -8.2417 H 0 0 0 0 0 0 -0.9144 -0.8594 -8.8142 H 0 0 0 0 0 0 1.0338 2.0948 -11.6972 H 0 0 0 0 0 0 0.4182 3.0132 -13.8997 H 0 0 0 0 0 0 -3.6007 3.6822 -12.5390 H 0 0 0 0 0 0 -3.0312 2.7478 -10.3309 H 0 0 0 0 0 0 1.2114 0.8481 -4.0296 H 0 0 0 0 0 0 -0.4878 0.3608 -7.1411 N 0 3 0 0 0 0 0.3323 0.8407 -6.7772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02710221 > 10_S_25_9_12_11 > 34.5122 > 6.18181e-05 > 1 > 10_S_25_9_12_11 > 10_S_25_9_12_11 > ZINC02710221-957 $$$$ ZINC02710243 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.6817 12.4626 -5.8285 C 0 0 0 0 0 0 -1.2647 13.5189 -4.8232 C 0 0 0 0 0 0 -1.4850 14.8807 -5.1173 C 0 0 0 0 0 0 -1.1043 15.8750 -4.1989 C 0 0 0 0 0 0 -0.5016 15.5098 -2.9825 C 0 0 0 0 0 0 -0.2796 14.1520 -2.6836 C 0 0 0 0 0 0 -0.6599 13.1404 -3.6025 C 0 0 0 0 0 0 -0.4763 11.7915 -3.3797 O 0 0 0 0 0 0 0.1393 11.3859 -2.1693 C 0 0 0 0 0 0 0.1995 9.8529 -2.2221 C 0 0 1 0 0 0 0.6025 9.5594 -3.1934 H 0 0 0 0 0 0 1.0478 9.2485 -1.0767 C 0 0 0 0 0 0 -0.1278 7.2627 -0.0924 C 0 0 0 0 0 0 -0.0555 5.7364 0.1329 C 0 0 0 0 0 0 0.0796 4.9851 -1.1209 N 0 0 0 0 0 0 1.1552 5.4760 -1.9907 C 0 0 0 0 0 0 1.0850 7.0018 -2.2245 C 0 0 0 0 0 0 -0.5701 3.8101 -1.3457 C 0 0 0 0 0 0 -0.8905 3.3370 -2.6418 C 0 0 0 0 0 0 -1.5660 2.1064 -2.7958 C 0 0 0 0 0 0 -1.9094 1.3621 -1.6521 C 0 0 0 0 0 0 -1.5731 1.8636 -0.3827 C 0 0 0 0 0 0 -1.1252 9.3841 -2.1036 O 0 0 0 0 0 0 -2.4361 11.8060 -5.3957 H 0 0 0 0 0 0 -2.1019 12.9123 -6.7288 H 0 0 0 0 0 0 -0.8223 11.8605 -6.1230 H 0 0 0 0 0 0 -1.9472 15.1736 -6.0496 H 0 0 0 0 0 0 -1.2750 16.9178 -4.4287 H 0 0 0 0 0 0 -0.2101 16.2766 -2.2787 H 0 0 0 0 0 0 0.1854 13.9241 -1.7378 H 0 0 0 0 0 0 -0.4214 11.7302 -1.2977 H 0 0 0 0 0 0 1.1480 11.7999 -2.1158 H 0 0 0 0 0 0 0.7713 9.7098 -0.1263 H 0 0 0 0 0 0 2.0887 9.5330 -1.2426 H 0 0 0 0 0 0 -1.0915 7.4936 -0.5461 H 0 0 0 0 0 0 -0.1178 7.7727 0.8729 H 0 0 0 0 0 0 -0.9570 5.4280 0.6661 H 0 0 0 0 0 0 0.7853 5.4868 0.7824 H 0 0 0 0 0 0 2.1075 5.2168 -1.5244 H 0 0 0 0 0 0 1.1587 4.9636 -2.9529 H 0 0 0 0 0 0 0.2153 7.2141 -2.8492 H 0 0 0 0 0 0 1.9618 7.3299 -2.7863 H 0 0 0 0 0 0 -0.6563 3.8964 -3.5359 H 0 0 0 0 0 0 -1.8230 1.7348 -3.7794 H 0 0 0 0 0 0 -2.4271 0.4134 -1.7481 H 0 0 0 0 0 0 -1.8006 1.3441 0.5431 H 0 0 0 0 0 0 -1.6731 9.9795 -2.6138 H 0 0 0 0 0 0 0.9913 7.7568 -0.9442 N 0 3 0 0 0 0 1.8309 7.5399 -0.4242 H 0 0 0 0 0 0 -0.9279 3.0509 -0.2818 N 0 3 0 0 0 0 -0.6952 3.3538 0.6659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 50 2 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC02710243 > 10_R_23_9_12_11 > 110.799 > 4.42985e-05 > 1 > 10_R_23_9_12_11 > 10_R_23_9_12_11 > ZINC02710243-958 $$$$ ZINC02710245 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.5047 12.7656 -5.7233 C 0 0 0 0 0 0 -0.8152 13.7372 -4.7846 C 0 0 0 0 0 0 -0.7018 15.0941 -5.1529 C 0 0 0 0 0 0 -0.0681 16.0108 -4.2956 C 0 0 0 0 0 0 0.4543 15.5728 -3.0662 C 0 0 0 0 0 0 0.3444 14.2196 -2.6937 C 0 0 0 0 0 0 -0.2923 13.2857 -3.5511 C 0 0 0 0 0 0 -0.4361 11.9458 -3.2562 O 0 0 0 0 0 0 0.0709 11.4692 -2.0223 C 0 0 0 0 0 0 -0.2427 9.9673 -1.9984 C 0 0 2 0 0 0 -1.2906 9.8165 -2.2669 H 0 0 0 0 0 0 0.0677 9.2904 -0.6504 C 0 0 0 0 0 0 1.2716 7.1932 -0.0242 C 0 0 0 0 0 0 1.5195 5.7226 -0.4281 C 0 0 0 0 0 0 0.2848 4.9347 -0.5458 N 0 0 0 0 0 0 -0.7726 5.5880 -1.3291 C 0 0 0 0 0 0 -1.0191 7.0560 -0.9149 C 0 0 0 0 0 0 0.2442 3.6062 -0.2483 C 0 0 0 0 0 0 -0.9489 2.9254 0.0985 C 0 0 0 0 0 0 -0.9132 1.5443 0.3915 C 0 0 0 0 0 0 0.3145 0.8596 0.3316 C 0 0 0 0 0 0 1.4770 1.5685 -0.0172 C 0 0 0 0 0 0 0.5804 9.3198 -2.9569 O 0 0 0 0 0 0 -2.3459 12.2871 -5.2219 H 0 0 0 0 0 0 -1.8861 13.2709 -6.6114 H 0 0 0 0 0 0 -0.8071 11.9938 -6.0479 H 0 0 0 0 0 0 -1.1007 15.4425 -6.0953 H 0 0 0 0 0 0 0.0159 17.0502 -4.5820 H 0 0 0 0 0 0 0.9402 16.2803 -2.4093 H 0 0 0 0 0 0 0.7607 13.9340 -1.7409 H 0 0 0 0 0 0 -0.4366 11.9717 -1.1966 H 0 0 0 0 0 0 1.1438 11.6512 -1.9321 H 0 0 0 0 0 0 -0.7004 9.5016 0.0963 H 0 0 0 0 0 0 0.9981 9.7121 -0.2640 H 0 0 0 0 0 0 0.9513 7.2432 1.0187 H 0 0 0 0 0 0 2.2117 7.7455 -0.0880 H 0 0 0 0 0 0 2.1854 5.2720 0.3108 H 0 0 0 0 0 0 2.0471 5.6811 -1.3829 H 0 0 0 0 0 0 -0.4788 5.5499 -2.3800 H 0 0 0 0 0 0 -1.7128 5.0395 -1.2731 H 0 0 0 0 0 0 -1.4899 7.0894 0.0699 H 0 0 0 0 0 0 -1.7240 7.5133 -1.6118 H 0 0 0 0 0 0 -1.9024 3.4280 0.1701 H 0 0 0 0 0 0 -1.8158 1.0119 0.6627 H 0 0 0 0 0 0 0.3638 -0.2020 0.5509 H 0 0 0 0 0 0 2.4573 1.1075 -0.0895 H 0 0 0 0 0 0 0.5932 9.8869 -3.7298 H 0 0 0 0 0 0 0.2449 7.8334 -0.8825 N 0 3 0 0 0 0 0.6077 7.8811 -1.8381 H 0 0 0 0 0 0 1.3967 2.8939 -0.2872 N 0 3 0 0 0 0 2.2723 3.3488 -0.5527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 50 2 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC02710245 > 10_S_23_9_12_11 > 103.896 > 0.000114981 > 1 > 10_S_23_9_12_11 > 10_S_23_9_12_11 > ZINC02710245-959 $$$$ ZINC02711895 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.5337 0.9677 -0.0134 C 0 0 0 0 0 0 0.0920 -0.4395 0.0096 C 0 0 2 0 0 0 -0.7416 -1.1422 0.0773 H 0 0 0 0 0 0 0.9860 -0.6774 1.2380 C 0 0 0 0 0 0 2.3201 0.0791 1.1227 C 0 0 2 0 0 0 2.1117 1.1498 1.1570 H 0 0 0 0 0 0 3.0151 -0.2407 -0.2170 C 0 0 0 0 0 0 0.8617 -0.7597 -1.2854 C 0 0 0 0 0 0 2.7807 -0.0907 -2.7210 C 0 0 1 0 0 0 2.9263 -1.1576 -2.9004 H 0 0 0 0 0 0 1.8548 0.4173 -3.8229 C 0 0 0 0 0 0 1.3439 1.7372 -3.7943 C 0 0 0 0 0 0 0.4672 2.1813 -4.8024 C 0 0 0 0 0 0 0.0928 1.3127 -5.8438 C 0 0 0 0 0 0 0.5976 -0.0001 -5.8805 C 0 0 0 0 0 0 1.4750 -0.4472 -4.8744 C 0 0 0 0 0 0 4.1516 0.5774 -2.8124 C 0 0 0 0 0 0 5.3246 -0.1922 -2.5852 C 0 0 0 0 0 0 6.4549 0.4982 -2.7142 N 0 0 0 0 0 0 6.3551 1.8127 -3.0401 C 0 0 0 0 0 0 4.6348 2.2602 -3.2080 S 0 0 0 0 0 0 7.5718 2.2687 -3.0965 N 0 0 0 0 0 0 8.3582 1.1734 -2.7983 C 0 0 0 0 0 0 7.6951 0.0398 -2.5382 N 0 0 0 0 0 0 5.2857 -1.5026 -2.2147 O 0 0 0 0 0 0 3.2356 -0.2304 2.3162 C 0 0 0 0 0 0 0.2070 1.7637 -0.0828 H 0 0 0 0 0 0 -1.2189 1.0811 -0.8553 H 0 0 0 0 0 0 -1.1164 1.1470 0.8920 H 0 0 0 0 0 0 0.4600 -0.3862 2.1496 H 0 0 0 0 0 0 1.1809 -1.7472 1.3385 H 0 0 0 0 0 0 3.9184 0.3673 -0.2659 H 0 0 0 0 0 0 3.3371 -1.2839 -0.2393 H 0 0 0 0 0 0 1.1009 -1.8246 -1.3204 H 0 0 0 0 0 0 0.1999 -0.5725 -2.1324 H 0 0 0 0 0 0 1.6213 2.4316 -3.0145 H 0 0 0 0 0 0 0.0831 3.1925 -4.7863 H 0 0 0 0 0 0 -0.5767 1.6560 -6.6211 H 0 0 0 0 0 0 0.3127 -0.6615 -6.6878 H 0 0 0 0 0 0 1.8531 -1.4592 -4.9292 H 0 0 0 0 0 0 9.4377 1.2202 -2.7646 H 0 0 0 0 0 0 6.1856 -1.8215 -2.1851 H 0 0 0 0 0 0 3.4969 -1.2887 2.3630 H 0 0 0 0 0 0 4.1660 0.3372 2.2656 H 0 0 0 0 0 0 2.7533 0.0282 3.2603 H 0 0 0 0 0 0 2.1235 0.0317 -1.3825 N 0 3 0 0 0 0 1.8462 0.9986 -1.3103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 46 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 9 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02711895 > 2_R_8_4_1_3 > 5_R_7_4_26_6 > 9_S_46_17_11_10 > 35.0894 > 5.87983e-05 > 1 > 2_R_8_4_1_3 > 5_R_7_4_26_6 > 9_S_46_17_11_10 > 2_R_8_4_1_3 > 5_R_7_4_26_6 > 9_S_46_17_11_10 > ZINC02711895-960 $$$$ ZINC02711939 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.0870 9.3045 -5.5008 C 0 0 0 0 0 0 0.0643 8.6819 -4.1273 C 0 0 0 0 0 0 1.3422 8.3390 -3.6445 C 0 0 0 0 0 0 1.4842 7.7517 -2.3733 C 0 0 0 0 0 0 0.3482 7.5001 -1.5721 C 0 0 0 0 0 0 -0.9334 7.8436 -2.0638 C 0 0 0 0 0 0 -1.0729 8.4298 -3.3357 C 0 0 0 0 0 0 0.5207 6.8948 -0.1820 C 0 0 2 0 0 0 1.5952 6.8321 -0.0000 H 0 0 0 0 0 0 -0.0321 5.4709 -0.1352 C 0 0 0 0 0 0 0.6786 4.4642 0.5731 C 0 0 0 0 0 0 0.1065 3.2637 0.5216 N 0 0 0 0 0 0 -1.0493 3.1475 -0.1817 C 0 0 0 0 0 0 -1.4938 4.7333 -0.8713 S 0 0 0 0 0 0 -1.4169 1.9043 -0.0781 N 0 0 0 0 0 0 -0.4333 1.3239 0.6982 C 0 0 0 0 0 0 0.5394 2.1470 1.1088 N 0 0 0 0 0 0 1.8115 4.7233 1.2839 O 0 0 0 0 0 0 0.6297 9.1431 0.8779 C 0 0 0 0 0 0 -0.0711 10.1247 1.8379 C 0 0 1 0 0 0 -1.0947 10.2788 1.4901 H 0 0 0 0 0 0 -0.1285 9.5344 3.2545 C 0 0 0 0 0 0 -0.7977 8.1523 3.2368 C 0 0 1 0 0 0 -1.8327 8.2806 2.9130 H 0 0 0 0 0 0 -0.0844 7.2195 2.2372 C 0 0 0 0 0 0 -0.8398 7.5392 4.6442 C 0 0 0 0 0 0 0.6156 11.4983 1.8374 C 0 0 0 0 0 0 -0.2023 8.5271 -6.2569 H 0 0 0 0 0 0 -0.9614 9.9548 -5.5437 H 0 0 0 0 0 0 0.7873 9.9035 -5.7582 H 0 0 0 0 0 0 2.2177 8.5212 -4.2534 H 0 0 0 0 0 0 2.4772 7.4944 -2.0307 H 0 0 0 0 0 0 -1.8271 7.6546 -1.4871 H 0 0 0 0 0 0 -2.0568 8.6804 -3.7096 H 0 0 0 0 0 0 -0.4444 0.2778 0.9704 H 0 0 0 0 0 0 2.1426 3.8904 1.6141 H 0 0 0 0 0 0 1.6779 9.0245 1.1607 H 0 0 0 0 0 0 0.6297 9.5889 -0.1179 H 0 0 0 0 0 0 0.8783 9.4586 3.6707 H 0 0 0 0 0 0 -0.6801 10.2064 3.9154 H 0 0 0 0 0 0 -0.6224 6.2714 2.2352 H 0 0 0 0 0 0 0.9306 7.0047 2.5784 H 0 0 0 0 0 0 -1.3727 8.1881 5.3413 H 0 0 0 0 0 0 -1.3524 6.5761 4.6471 H 0 0 0 0 0 0 0.1618 7.3812 5.0472 H 0 0 0 0 0 0 0.6240 11.9413 0.8404 H 0 0 0 0 0 0 0.0973 12.1984 2.4948 H 0 0 0 0 0 0 1.6497 11.4348 2.1795 H 0 0 0 0 0 0 -0.0367 7.8067 0.8659 N 0 3 0 0 0 0 -0.9928 7.9726 0.5905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 49 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 49 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02711939 > 8_R_49_10_5_9 > 20_R_19_22_27_21 > 23_S_25_22_26_24 > 30.8081 > 6.22484e-05 > 1 > 8_R_49_10_5_9 > 20_R_19_22_27_21 > 23_S_25_22_26_24 > 8_R_49_10_5_9 > 20_R_19_22_27_21 > 23_S_25_22_26_24 > ZINC02711939-961 $$$$ ZINC02711996 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.4010 8.5364 4.4453 C 0 0 0 0 0 0 -0.9569 7.5209 3.4368 C 0 0 0 0 0 0 -0.0548 6.2833 3.3220 C 0 0 0 0 0 0 -0.5920 5.2836 2.2821 C 0 0 0 0 0 0 -1.6591 7.1126 1.0294 C 0 0 0 0 0 0 -1.1355 8.1437 2.0444 C 0 0 0 0 0 0 -1.1701 4.9710 -0.1446 C 0 0 1 0 0 0 -2.2057 4.6921 0.0587 H 0 0 0 0 0 0 -1.1671 5.6649 -1.5052 C 0 0 0 0 0 0 0.0069 6.2610 -2.0220 C 0 0 0 0 0 0 -0.0139 6.9195 -3.2670 C 0 0 0 0 0 0 -1.2122 6.9978 -4.0170 C 0 0 0 0 0 0 -2.3776 6.4043 -3.4968 C 0 0 0 0 0 0 -2.3605 5.7422 -2.2551 C 0 0 0 0 0 0 -1.3264 7.6228 -5.2375 O 0 0 0 0 0 0 -0.1567 8.1704 -5.8294 C 0 0 0 0 0 0 -0.3513 3.6813 -0.1867 C 0 0 0 0 0 0 -0.8352 2.5197 0.4744 C 0 0 0 0 0 0 -0.0440 1.4574 0.3453 N 0 0 0 0 0 0 1.0934 1.6049 -0.3815 C 0 0 0 0 0 0 1.2054 3.2810 -0.9863 S 0 0 0 0 0 0 1.6964 0.4530 -0.3550 N 0 0 0 0 0 0 0.8640 -0.3476 0.4021 C 0 0 0 0 0 0 -0.2378 0.2484 0.8745 N 0 0 0 0 0 0 -1.9774 2.5162 1.2166 O 0 0 0 0 0 0 0.5823 8.9061 4.1511 H 0 0 0 0 0 0 -1.0607 9.4002 4.5424 H 0 0 0 0 0 0 -0.3023 8.0954 5.4384 H 0 0 0 0 0 0 -1.9361 7.2018 3.8008 H 0 0 0 0 0 0 0.0203 5.7913 4.2940 H 0 0 0 0 0 0 0.9614 6.5842 3.0603 H 0 0 0 0 0 0 -1.5451 4.8708 2.6195 H 0 0 0 0 0 0 0.1115 4.4522 2.2373 H 0 0 0 0 0 0 -1.7510 7.6124 0.0641 H 0 0 0 0 0 0 -2.6663 6.7963 1.3083 H 0 0 0 0 0 0 -1.8320 8.9827 2.1027 H 0 0 0 0 0 0 -0.1899 8.5639 1.6964 H 0 0 0 0 0 0 0.9428 6.2154 -1.4844 H 0 0 0 0 0 0 0.9035 7.3571 -3.6329 H 0 0 0 0 0 0 -3.2946 6.4567 -4.0678 H 0 0 0 0 0 0 -3.2771 5.2939 -1.8968 H 0 0 0 0 0 0 0.2622 8.9712 -5.2188 H 0 0 0 0 0 0 0.6031 7.4055 -5.9952 H 0 0 0 0 0 0 -0.4109 8.5965 -6.8001 H 0 0 0 0 0 0 1.0837 -1.3847 0.6139 H 0 0 0 0 0 0 -2.1341 1.6183 1.5028 H 0 0 0 0 0 0 -0.7650 5.9186 0.9416 N 0 3 0 0 0 0 0.1422 6.2646 0.6674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 47 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 7 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02711996 > 7_S_47_17_9_8 > 37.0462 > 9.285e-05 > 1 > 7_S_47_17_9_8 > 7_S_47_17_9_8 > ZINC02711996-962 $$$$ ZINC02711997 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.6865 2.5444 -4.5239 C 0 0 0 0 0 0 4.8896 1.8125 -3.4346 C 0 0 0 0 0 0 3.4324 2.2938 -3.3776 C 0 0 0 0 0 0 2.6478 1.5828 -2.2612 C 0 0 0 0 0 0 4.7098 1.2849 -0.9522 C 0 0 0 0 0 0 5.5307 1.9856 -2.0497 C 0 0 0 0 0 0 2.4737 1.2124 0.1957 C 0 0 2 0 0 0 2.2999 0.1598 -0.0352 H 0 0 0 0 0 0 1.1009 1.8790 0.2474 C 0 0 0 0 0 0 -0.0683 1.0948 0.1357 C 0 0 0 0 0 0 -1.3404 1.6995 0.1548 C 0 0 0 0 0 0 -1.4651 3.1038 0.2851 C 0 0 0 0 0 0 -0.2969 3.8808 0.3974 C 0 0 0 0 0 0 0.9759 3.2809 0.3801 C 0 0 0 0 0 0 -2.6633 3.7796 0.3098 O 0 0 0 0 0 0 -3.8659 3.0243 0.2626 C 0 0 0 0 0 0 3.1587 1.2745 1.5599 C 0 0 0 0 0 0 3.8705 0.1426 2.0416 C 0 0 0 0 0 0 4.4020 0.3147 3.2495 N 0 0 0 0 0 0 4.2045 1.5122 3.8587 C 0 0 0 0 0 0 3.2344 2.5717 2.7984 S 0 0 0 0 0 0 4.8182 1.4454 5.0034 N 0 0 0 0 0 0 5.3616 0.1761 5.0230 C 0 0 0 0 0 0 5.1344 -0.5664 3.9324 N 0 0 0 0 0 0 4.0356 -0.9920 1.3059 O 0 0 0 0 0 0 5.7299 3.6195 -4.3437 H 0 0 0 0 0 0 6.7132 2.1788 -4.5772 H 0 0 0 0 0 0 5.2414 2.3945 -5.5088 H 0 0 0 0 0 0 4.8929 0.7496 -3.6860 H 0 0 0 0 0 0 2.9459 2.1102 -4.3379 H 0 0 0 0 0 0 3.3990 3.3747 -3.2277 H 0 0 0 0 0 0 2.5659 0.5175 -2.4864 H 0 0 0 0 0 0 1.6305 1.9765 -2.2658 H 0 0 0 0 0 0 5.2084 1.4762 -0.0019 H 0 0 0 0 0 0 4.7290 0.2038 -1.1049 H 0 0 0 0 0 0 6.5445 1.5800 -2.0601 H 0 0 0 0 0 0 5.6361 3.0469 -1.8166 H 0 0 0 0 0 0 -0.0098 0.0192 0.0400 H 0 0 0 0 0 0 -2.2107 1.0651 0.0701 H 0 0 0 0 0 0 -0.3890 4.9531 0.5050 H 0 0 0 0 0 0 1.8423 3.9181 0.4820 H 0 0 0 0 0 0 -3.9380 2.3345 1.1046 H 0 0 0 0 0 0 -4.7183 3.7014 0.3189 H 0 0 0 0 0 0 -3.9506 2.4664 -0.6709 H 0 0 0 0 0 0 5.9418 -0.1990 5.8545 H 0 0 0 0 0 0 4.4856 -1.6303 1.8561 H 0 0 0 0 0 0 3.2959 1.7646 -0.9273 N 0 3 0 0 0 0 3.3323 2.7598 -0.7645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 47 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 7 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02711997 > 7_R_47_17_9_8 > 36.7886 > 7.33719e-05 > 1 > 7_R_47_17_9_8 > 7_R_47_17_9_8 > ZINC02711997-963 $$$$ ZINC02712118 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.0685 1.3768 1.9283 C 0 0 0 0 0 0 -5.7140 2.0999 1.9351 C 0 0 1 0 0 0 -5.9024 3.1349 1.6419 H 0 0 0 0 0 0 -5.0960 2.1037 3.3411 C 0 0 0 0 0 0 -3.7335 2.8035 3.3184 C 0 0 0 0 0 0 -2.7989 2.1725 2.2724 C 0 0 0 0 0 0 -4.7345 1.4742 0.9204 C 0 0 0 0 0 0 -2.5115 1.6890 -0.1788 C 0 0 1 0 0 0 -2.4148 0.6103 -0.0420 H 0 0 0 0 0 0 -3.1515 1.8986 -1.5482 C 0 0 0 0 0 0 -3.5177 3.1880 -1.9984 C 0 0 0 0 0 0 -4.1309 3.3485 -3.2545 C 0 0 0 0 0 0 -4.3884 2.2285 -4.0672 C 0 0 0 0 0 0 -4.0293 0.9313 -3.6291 C 0 0 0 0 0 0 -3.4136 0.7823 -2.3720 C 0 0 0 0 0 0 -4.2440 -0.2211 -4.3492 O 0 0 0 0 0 0 -4.8042 -0.1062 -5.6505 C 0 0 0 0 0 0 -1.1017 2.2781 -0.1366 C 0 0 0 0 0 0 -0.0614 1.5645 0.5188 C 0 0 0 0 0 0 1.1230 2.1693 0.4666 N 0 0 0 0 0 0 1.1943 3.3568 -0.1881 C 0 0 0 0 0 0 -0.4172 3.7890 -0.8234 S 0 0 0 0 0 0 2.4298 3.7520 -0.0954 N 0 0 0 0 0 0 3.0522 2.7513 0.6247 C 0 0 0 0 0 0 2.2631 1.7410 1.0104 N 0 0 0 0 0 0 -0.2758 0.3960 1.1854 O 0 0 0 0 0 0 -7.7676 1.8424 2.6250 H 0 0 0 0 0 0 -7.5328 1.4053 0.9414 H 0 0 0 0 0 0 -6.9703 0.3291 2.2168 H 0 0 0 0 0 0 -4.9819 1.0815 3.7075 H 0 0 0 0 0 0 -5.7596 2.6076 4.0468 H 0 0 0 0 0 0 -3.2753 2.7456 4.3078 H 0 0 0 0 0 0 -3.8675 3.8670 3.1120 H 0 0 0 0 0 0 -2.5510 1.1492 2.5622 H 0 0 0 0 0 0 -1.8668 2.7375 2.2861 H 0 0 0 0 0 0 -5.2027 1.5113 -0.0643 H 0 0 0 0 0 0 -4.5834 0.4168 1.1478 H 0 0 0 0 0 0 -3.3266 4.0691 -1.4028 H 0 0 0 0 0 0 -4.4038 4.3345 -3.6055 H 0 0 0 0 0 0 -4.8601 2.3909 -5.0254 H 0 0 0 0 0 0 -3.1421 -0.2156 -2.0558 H 0 0 0 0 0 0 -5.8081 0.3192 -5.6170 H 0 0 0 0 0 0 -4.1760 0.5007 -6.3042 H 0 0 0 0 0 0 -4.8824 -1.0972 -6.0979 H 0 0 0 0 0 0 4.1036 2.7779 0.8745 H 0 0 0 0 0 0 0.5726 0.0697 1.4792 H 0 0 0 0 0 0 -3.4145 2.1748 0.9120 N 0 3 2 0 0 0 -3.6098 3.1382 0.6855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 47 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 8 47 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02712118 > 2_S_7_4_1_3 > 8_S_47_18_10_9 > 47_R_8_7_6_48 > 31.7691 > 5.49199e-05 > 1 > 2_S_7_4_1_3 > 8_S_47_18_10_9 > 47_R_8_7_6_48 > 2_S_7_4_1_3 > 8_S_47_18_10_9 > 47_R_8_7_6_48 > ZINC02712118-964 $$$$ ZINC02712119 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.1180 7.6766 4.1871 C 0 0 0 0 0 0 -2.0459 7.2203 3.1872 C 0 0 0 0 0 0 -2.3911 7.6447 1.7522 C 0 0 0 0 0 0 -1.3357 7.1530 0.7453 C 0 0 0 0 0 0 -0.7948 5.2425 2.1979 C 0 0 0 0 0 0 -1.8444 5.6984 3.2266 C 0 0 0 0 0 0 -0.2293 5.1132 -0.2236 C 0 0 1 0 0 0 0.7774 5.4258 0.0601 H 0 0 0 0 0 0 -0.2361 3.5875 -0.1925 C 0 0 0 0 0 0 -1.4250 2.8534 -0.4087 C 0 0 0 0 0 0 -1.4068 1.4479 -0.3484 C 0 0 0 0 0 0 -0.2086 0.7647 -0.0677 C 0 0 0 0 0 0 0.9892 1.4861 0.1531 C 0 0 0 0 0 0 0.9603 2.8919 0.0875 C 0 0 0 0 0 0 2.2049 0.9085 0.4375 O 0 0 0 0 0 0 2.2892 -0.5104 0.4479 C 0 0 0 0 0 0 -0.4835 5.6344 -1.6379 C 0 0 0 0 0 0 0.2626 6.7431 -2.1227 C 0 0 0 0 0 0 -0.0336 7.0863 -3.3740 N 0 0 0 0 0 0 -0.9812 6.3579 -4.0183 C 0 0 0 0 0 0 -1.5931 5.0777 -2.9348 S 0 0 0 0 0 0 -1.1031 6.8819 -5.2023 N 0 0 0 0 0 0 -0.1941 7.9215 -5.2076 C 0 0 0 0 0 0 0.4923 8.0945 -4.0713 N 0 0 0 0 0 0 1.1578 7.4224 -1.3527 O 0 0 0 0 0 0 -4.0922 7.2369 3.9685 H 0 0 0 0 0 0 -2.8528 7.3961 5.2077 H 0 0 0 0 0 0 -3.2366 8.7612 4.1735 H 0 0 0 0 0 0 -1.1073 7.7005 3.4728 H 0 0 0 0 0 0 -2.4655 8.7328 1.6980 H 0 0 0 0 0 0 -3.3762 7.2638 1.4762 H 0 0 0 0 0 0 -0.3815 7.6497 0.9333 H 0 0 0 0 0 0 -1.6623 7.4660 -0.2465 H 0 0 0 0 0 0 -0.7089 4.1573 2.2677 H 0 0 0 0 0 0 0.1846 5.6454 2.4640 H 0 0 0 0 0 0 -1.5291 5.3943 4.2268 H 0 0 0 0 0 0 -2.7924 5.1887 3.0441 H 0 0 0 0 0 0 -2.3596 3.3467 -0.6347 H 0 0 0 0 0 0 -2.3129 0.8833 -0.5224 H 0 0 0 0 0 0 -0.2333 -0.3146 -0.0302 H 0 0 0 0 0 0 1.8858 3.4260 0.2539 H 0 0 0 0 0 0 2.0148 -0.9345 -0.5191 H 0 0 0 0 0 0 3.3165 -0.8088 0.6576 H 0 0 0 0 0 0 1.6567 -0.9424 1.2246 H 0 0 0 0 0 0 -0.0466 8.5651 -6.0636 H 0 0 0 0 0 0 1.5828 8.0732 -1.9080 H 0 0 0 0 0 0 -1.1541 5.6723 0.8126 N 0 3 0 0 0 0 -2.0541 5.2621 0.6138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 47 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 7 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02712119 > 7_S_47_17_9_8 > 33.2049 > 7.76338e-05 > 1 > 7_S_47_17_9_8 > 7_S_47_17_9_8 > ZINC02712119-965 $$$$ ZINC02712120 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.9395 7.4419 -4.4390 C 0 0 0 0 0 0 -1.9222 7.0809 -3.3472 C 0 0 0 0 0 0 -1.6430 5.5712 -3.3087 C 0 0 0 0 0 0 -0.6502 5.2105 -2.1898 C 0 0 0 0 0 0 -1.3902 7.1437 -0.8603 C 0 0 0 0 0 0 -2.3922 7.5407 -1.9593 C 0 0 0 0 0 0 -0.2579 5.2030 0.2691 C 0 0 2 0 0 0 0.7502 5.5571 0.0450 H 0 0 0 0 0 0 -0.1865 3.6790 0.3011 C 0 0 0 0 0 0 -1.3502 2.8922 0.4625 C 0 0 0 0 0 0 -1.2578 1.4883 0.4622 C 0 0 0 0 0 0 -0.0099 0.8589 0.2962 C 0 0 0 0 0 0 1.1635 1.6333 0.1315 C 0 0 0 0 0 0 1.0602 3.0371 0.1361 C 0 0 0 0 0 0 2.4240 1.1099 -0.0414 O 0 0 0 0 0 0 2.5792 -0.3020 0.0132 C 0 0 0 0 0 0 -0.6404 5.7635 1.6387 C 0 0 0 0 0 0 0.0122 6.9274 2.1288 C 0 0 0 0 0 0 -0.3915 7.3018 3.3405 N 0 0 0 0 0 0 -1.3464 6.5496 3.9455 C 0 0 0 0 0 0 -1.8130 5.1988 2.8754 S 0 0 0 0 0 0 -1.5805 7.1111 5.0949 N 0 0 0 0 0 0 -0.7270 8.1964 5.1217 C 0 0 0 0 0 0 0.0312 8.3619 4.0309 N 0 0 0 0 0 0 0.9265 7.6231 1.3968 O 0 0 0 0 0 0 -3.9041 6.9603 -4.2722 H 0 0 0 0 0 0 -3.1126 8.5185 -4.4790 H 0 0 0 0 0 0 -2.5868 7.1372 -5.4255 H 0 0 0 0 0 0 -0.9903 7.5985 -3.5850 H 0 0 0 0 0 0 -1.2406 5.2463 -4.2704 H 0 0 0 0 0 0 -2.5754 5.0197 -3.1731 H 0 0 0 0 0 0 0.3248 5.6538 -2.4021 H 0 0 0 0 0 0 -0.5057 4.1294 -2.2081 H 0 0 0 0 0 0 -1.8037 7.4764 0.0919 H 0 0 0 0 0 0 -0.4507 7.6822 -1.0004 H 0 0 0 0 0 0 -2.5244 8.6246 -1.9559 H 0 0 0 0 0 0 -3.3748 7.1192 -1.7384 H 0 0 0 0 0 0 -2.3221 3.3439 0.6007 H 0 0 0 0 0 0 -2.1450 0.8839 0.5947 H 0 0 0 0 0 0 0.0219 -0.2209 0.3021 H 0 0 0 0 0 0 1.9677 3.6124 0.0140 H 0 0 0 0 0 0 3.6326 -0.5537 -0.1101 H 0 0 0 0 0 0 2.2561 -0.7028 0.9751 H 0 0 0 0 0 0 2.0275 -0.7957 -0.7878 H 0 0 0 0 0 0 -0.6747 8.8789 5.9584 H 0 0 0 0 0 0 1.2769 8.3159 1.9534 H 0 0 0 0 0 0 -1.1309 5.6731 -0.8527 N 0 3 0 0 0 0 -2.0215 5.2239 -0.7015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 47 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 7 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02712120 > 7_R_47_17_9_8 > 33.2049 > 4.55034e-05 > 1 > 7_R_47_17_9_8 > 7_R_47_17_9_8 > ZINC02712120-966 $$$$ ZINC02712131 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.7948 2.1541 -1.0907 C 0 0 0 0 0 0 -0.0838 1.4389 0.0674 C 0 0 1 0 0 0 -0.1399 0.3674 -0.1357 H 0 0 0 0 0 0 1.3975 1.8377 0.1389 C 0 0 0 0 0 0 2.0903 1.1329 1.3143 C 0 0 2 0 0 0 2.0684 0.0575 1.1258 H 0 0 0 0 0 0 1.3389 1.4143 2.6313 C 0 0 0 0 0 0 -0.7783 1.7191 1.4149 C 0 0 0 0 0 0 -0.8526 1.1418 3.8338 C 0 0 1 0 0 0 -0.9880 2.2101 4.0131 H 0 0 0 0 0 0 -2.2496 0.5416 3.7028 C 0 0 0 0 0 0 -2.4360 -0.8171 3.3589 C 0 0 0 0 0 0 -3.7359 -1.3369 3.2184 C 0 0 0 0 0 0 -4.8568 -0.5082 3.4133 C 0 0 0 0 0 0 -4.6858 0.8545 3.7559 C 0 0 0 0 0 0 -3.3810 1.3636 3.8968 C 0 0 0 0 0 0 -5.7174 1.7412 3.9615 O 0 0 0 0 0 0 -7.0497 1.2505 3.8922 C 0 0 0 0 0 0 -0.1218 0.5692 5.0481 C 0 0 0 0 0 0 0.6597 1.4290 5.8673 C 0 0 0 0 0 0 1.2276 0.8166 6.9034 N 0 0 0 0 0 0 0.9977 -0.5134 7.0511 C 0 0 0 0 0 0 -0.0596 -1.0892 5.7328 S 0 0 0 0 0 0 1.6566 -0.8833 8.1096 N 0 0 0 0 0 0 2.2589 0.2766 8.5558 C 0 0 0 0 0 0 2.0261 1.3691 7.8180 N 0 0 0 0 0 0 0.8513 2.7468 5.5802 O 0 0 0 0 0 0 3.5671 1.5422 1.4128 C 0 0 0 0 0 0 -0.3180 1.9280 -2.0459 H 0 0 0 0 0 0 -1.8380 1.8451 -1.1722 H 0 0 0 0 0 0 -0.7801 3.2381 -0.9679 H 0 0 0 0 0 0 1.8978 1.5796 -0.7969 H 0 0 0 0 0 0 1.4900 2.9208 0.2436 H 0 0 0 0 0 0 1.8472 0.8609 3.4212 H 0 0 0 0 0 0 1.4135 2.4727 2.8904 H 0 0 0 0 0 0 -0.7999 2.7934 1.6103 H 0 0 0 0 0 0 -1.8188 1.4028 1.3287 H 0 0 0 0 0 0 -1.5972 -1.4820 3.2107 H 0 0 0 0 0 0 -3.8818 -2.3781 2.9645 H 0 0 0 0 0 0 -5.8390 -0.9428 3.2974 H 0 0 0 0 0 0 -3.2696 2.4056 4.1635 H 0 0 0 0 0 0 -7.2844 0.8714 2.8966 H 0 0 0 0 0 0 -7.2254 0.4651 4.6287 H 0 0 0 0 0 0 -7.7444 2.0627 4.1064 H 0 0 0 0 0 0 2.8869 0.3085 9.4352 H 0 0 0 0 0 0 1.3461 3.1317 6.3009 H 0 0 0 0 0 0 3.6795 2.6117 1.5971 H 0 0 0 0 0 0 4.0773 1.0130 2.2190 H 0 0 0 0 0 0 4.1023 1.3128 0.4898 H 0 0 0 0 0 0 -0.0984 1.0206 2.5464 N 0 3 0 0 0 0 -0.1135 0.0378 2.3203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 28 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 50 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 9 50 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02712131 > 2_S_8_4_1_3 > 5_R_7_4_28_6 > 9_S_50_19_11_10 > 31.3047 > 7.19364e-05 > 1 > 2_S_8_4_1_3 > 5_R_7_4_28_6 > 9_S_50_19_11_10 > 2_S_8_4_1_3 > 5_R_7_4_28_6 > 9_S_50_19_11_10 > ZINC02712131-967 $$$$ ZINC02729909 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.6236 7.7001 0.9028 C 0 0 0 0 0 0 3.3697 7.5130 0.2625 O 0 0 0 0 0 0 2.8339 6.2450 0.2363 C 0 0 0 0 0 0 1.6134 6.0842 -0.4448 C 0 0 0 0 0 0 0.9896 4.8257 -0.5268 C 0 0 0 0 0 0 1.5774 3.6895 0.0802 C 0 0 0 0 0 0 2.8051 3.8519 0.7672 C 0 0 0 0 0 0 3.4272 5.1129 0.8440 C 0 0 0 0 0 0 0.9391 2.4087 0.0022 N 0 0 0 0 0 0 1.5680 1.2421 -0.2288 C 0 0 0 0 0 0 2.7677 1.0622 -0.4009 O 0 0 0 0 0 0 0.5895 0.0723 -0.2184 C 0 0 0 0 0 0 -0.7681 0.7598 -0.0262 C 0 0 2 0 0 0 -1.3891 0.6836 -0.9207 H 0 0 0 0 0 0 -0.3773 2.2098 0.1637 C 0 0 0 0 0 0 -1.2203 2.9976 0.5861 O 0 0 0 0 0 0 -2.2580 -0.9062 1.0916 C 0 0 0 0 0 0 -3.0374 -1.2018 2.3810 C 0 0 0 0 0 0 -3.8185 -2.5234 2.3192 C 0 0 0 0 0 0 -4.5606 -2.7800 3.6137 C 0 0 0 0 0 0 -3.9436 -3.5100 4.6520 C 0 0 0 0 0 0 -4.6306 -3.7375 5.8602 C 0 0 0 0 0 0 -5.9348 -3.2367 6.0350 C 0 0 0 0 0 0 -6.5535 -2.5093 5.0005 C 0 0 0 0 0 0 -5.8685 -2.2807 3.7915 C 0 0 0 0 0 0 4.5693 7.4570 1.9648 H 0 0 0 0 0 0 5.4050 7.1009 0.4334 H 0 0 0 0 0 0 4.9172 8.7465 0.8197 H 0 0 0 0 0 0 1.1540 6.9432 -0.9127 H 0 0 0 0 0 0 0.0555 4.7563 -1.0653 H 0 0 0 0 0 0 3.2957 3.0144 1.2425 H 0 0 0 0 0 0 4.3643 5.1862 1.3746 H 0 0 0 0 0 0 0.8516 -0.6179 0.5842 H 0 0 0 0 0 0 0.6495 -0.4605 -1.1688 H 0 0 0 0 0 0 -2.9467 -0.8675 0.2452 H 0 0 0 0 0 0 -1.5535 -1.7159 0.8920 H 0 0 0 0 0 0 -2.3534 -1.2417 3.2310 H 0 0 0 0 0 0 -3.7394 -0.3917 2.5888 H 0 0 0 0 0 0 -4.5372 -2.5106 1.4978 H 0 0 0 0 0 0 -3.1472 -3.3618 2.1252 H 0 0 0 0 0 0 -2.9456 -3.9059 4.5320 H 0 0 0 0 0 0 -4.1610 -4.3011 6.6541 H 0 0 0 0 0 0 -6.4631 -3.4156 6.9611 H 0 0 0 0 0 0 -7.5573 -2.1315 5.1357 H 0 0 0 0 0 0 -6.3595 -1.7251 3.0056 H 0 0 0 0 0 0 -1.5245 0.3746 1.1892 N 0 3 0 0 0 0 -2.1880 1.1324 1.3307 H 0 0 0 0 0 0 -0.9141 0.3778 1.9948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 46 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC02729909 > 13_R_46_15_12_14 > 26.5855 > 5.71728e-05 > 1 > 13_R_46_15_12_14 > 13_R_46_15_12_14 > ZINC02729909-968 $$$$ ZINC02729910 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6115 6.9030 -7.1087 C 0 0 0 0 0 0 0.2039 5.5443 -7.0352 O 0 0 0 0 0 0 0.1152 4.9569 -5.7932 C 0 0 0 0 0 0 -0.2720 3.6047 -5.7557 C 0 0 0 0 0 0 -0.3889 2.9177 -4.5332 C 0 0 0 0 0 0 -0.1211 3.5773 -3.3096 C 0 0 0 0 0 0 0.2681 4.9380 -3.3469 C 0 0 0 0 0 0 0.3860 5.6205 -4.5728 C 0 0 0 0 0 0 -0.2387 2.8879 -2.0599 N 0 0 0 0 0 0 0.6707 2.9375 -1.0704 C 0 0 0 0 0 0 1.7418 3.5325 -1.0734 O 0 0 0 0 0 0 0.2459 2.0823 0.1183 C 0 0 0 0 0 0 -1.1373 1.5703 -0.3032 C 0 0 1 0 0 0 -1.9308 2.0069 0.3061 H 0 0 0 0 0 0 -1.2703 2.1030 -1.7144 C 0 0 0 0 0 0 -2.1759 1.6713 -2.4237 O 0 0 0 0 0 0 -1.4808 -0.5980 0.8899 C 0 0 0 0 0 0 -1.6581 -2.1094 0.6858 C 0 0 0 0 0 0 -1.8716 -2.8710 2.0030 C 0 0 0 0 0 0 -2.0304 -4.3561 1.7553 C 0 0 0 0 0 0 -3.3081 -4.8997 1.5034 C 0 0 0 0 0 0 -3.4535 -6.2793 1.2609 C 0 0 0 0 0 0 -2.3240 -7.1196 1.2692 C 0 0 0 0 0 0 -1.0480 -6.5807 1.5217 C 0 0 0 0 0 0 -0.9003 -5.2013 1.7643 C 0 0 0 0 0 0 -0.0888 7.5582 -6.5889 H 0 0 0 0 0 0 1.6119 7.0424 -6.6968 H 0 0 0 0 0 0 0.6396 7.2142 -8.1529 H 0 0 0 0 0 0 -0.4803 3.0912 -6.6834 H 0 0 0 0 0 0 -0.6866 1.8802 -4.5614 H 0 0 0 0 0 0 0.4879 5.4799 -2.4378 H 0 0 0 0 0 0 0.6890 6.6563 -4.5508 H 0 0 0 0 0 0 0.1994 2.7024 1.0149 H 0 0 0 0 0 0 0.9783 1.2907 0.2803 H 0 0 0 0 0 0 -0.6247 -0.4112 1.5410 H 0 0 0 0 0 0 -2.3590 -0.1886 1.3933 H 0 0 0 0 0 0 -2.5100 -2.3018 0.0305 H 0 0 0 0 0 0 -0.7828 -2.5244 0.1823 H 0 0 0 0 0 0 -1.0314 -2.7144 2.6819 H 0 0 0 0 0 0 -2.7579 -2.5038 2.5235 H 0 0 0 0 0 0 -4.1857 -4.2694 1.4988 H 0 0 0 0 0 0 -4.4325 -6.6974 1.0729 H 0 0 0 0 0 0 -2.4371 -8.1793 1.0874 H 0 0 0 0 0 0 -0.1837 -7.2298 1.5337 H 0 0 0 0 0 0 0.0851 -4.8047 1.9618 H 0 0 0 0 0 0 -1.2826 0.0983 -0.4000 N 0 3 0 0 0 0 -0.4997 -0.2964 -0.9029 H 0 0 0 0 0 0 -2.1015 -0.0420 -0.9865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 46 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC02729910 > 13_S_46_15_12_14 > 26.8576 > 0.00010348 > 1 > 13_S_46_15_12_14 > 13_S_46_15_12_14 > ZINC02729910-969 $$$$ ZINC02734780 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.9987 2.9997 3.3585 C 0 0 0 0 0 0 -3.0599 1.6092 3.1479 C 0 0 0 0 0 0 -2.1122 0.9783 2.3195 C 0 0 0 0 0 0 -1.0979 1.7376 1.6968 C 0 0 0 0 0 0 -1.0413 3.1324 1.9086 C 0 0 0 0 0 0 -1.9903 3.7607 2.7375 C 0 0 0 0 0 0 -0.0703 1.0579 0.8112 C 0 0 0 0 0 0 -0.6305 1.0548 -0.9393 S 0 0 0 0 0 0 -1.8286 0.2141 -1.0460 O 0 0 0 0 0 0 -0.6242 2.4219 -1.4738 O 0 0 0 0 0 0 0.6234 0.2209 -1.7900 N 0 0 0 0 0 0 1.8660 0.9893 -2.0023 C 0 0 0 0 0 0 2.9600 0.1277 -2.6555 C 0 0 0 0 0 0 1.2896 -1.3423 -3.6190 C 0 0 0 0 0 0 0.1593 -0.5195 -2.9810 C 0 0 0 0 0 0 3.5116 -1.1950 -4.6928 C 0 0 0 0 0 0 4.4547 -0.2315 -5.4450 C 0 0 1 0 0 0 4.9611 0.4134 -4.7258 H 0 0 0 0 0 0 5.5689 -1.0078 -6.1741 C 0 0 0 0 0 0 6.5883 -0.0606 -6.8329 C 0 0 0 0 0 0 5.9155 1.0900 -7.5563 C 0 0 0 0 0 0 4.6231 1.4143 -7.3867 C 0 0 0 0 0 0 3.6915 0.6734 -6.4444 C 0 0 0 0 0 0 -3.7285 3.4832 3.9923 H 0 0 0 0 0 0 -3.8385 1.0272 3.6201 H 0 0 0 0 0 0 -2.1815 -0.0887 2.1621 H 0 0 0 0 0 0 -0.2807 3.7350 1.4331 H 0 0 0 0 0 0 -1.9489 4.8290 2.8953 H 0 0 0 0 0 0 0.0695 0.0257 1.1252 H 0 0 0 0 0 0 0.8789 1.5802 0.8848 H 0 0 0 0 0 0 1.6455 1.8621 -2.6214 H 0 0 0 0 0 0 2.2215 1.3795 -1.0476 H 0 0 0 0 0 0 3.2888 -0.6506 -1.9636 H 0 0 0 0 0 0 3.8286 0.7580 -2.8472 H 0 0 0 0 0 0 1.5789 -2.1612 -2.9569 H 0 0 0 0 0 0 0.9152 -1.8004 -4.5365 H 0 0 0 0 0 0 -0.6531 -1.1930 -2.6995 H 0 0 0 0 0 0 -0.2692 0.1881 -3.6944 H 0 0 0 0 0 0 4.0807 -1.8500 -4.0298 H 0 0 0 0 0 0 3.0417 -1.8499 -5.4296 H 0 0 0 0 0 0 6.0941 -1.6753 -5.4890 H 0 0 0 0 0 0 5.1287 -1.6456 -6.9431 H 0 0 0 0 0 0 7.2647 0.3569 -6.0858 H 0 0 0 0 0 0 7.2075 -0.6145 -7.5404 H 0 0 0 0 0 0 6.5315 1.6653 -8.2351 H 0 0 0 0 0 0 4.2026 2.2347 -7.9534 H 0 0 0 0 0 0 3.0089 0.0866 -7.0615 H 0 0 0 0 0 0 3.0927 1.4160 -5.9165 H 0 0 0 0 0 0 2.4632 -0.4847 -3.9143 N 0 3 0 0 0 0 2.1264 0.2650 -4.5023 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02734780 > 17_S_16_23_19_18 > 11.5695 > 0.000127026 > 1 > 17_S_16_23_19_18 > 17_S_16_23_19_18 > ZINC02734780-970 $$$$ ZINC02734781 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.3838 -1.3026 4.3056 C 0 0 0 0 0 0 1.0395 0.0405 4.5488 C 0 0 0 0 0 0 0.1428 0.7058 3.6911 C 0 0 0 0 0 0 -0.4138 0.0288 2.5842 C 0 0 0 0 0 0 -0.0642 -1.3176 2.3423 C 0 0 0 0 0 0 0.8328 -1.9804 3.2017 C 0 0 0 0 0 0 -1.3874 0.7417 1.6644 C 0 0 0 0 0 0 -0.4915 1.5383 0.2713 S 0 0 0 0 0 0 0.0696 0.5149 -0.6190 O 0 0 0 0 0 0 0.3556 2.6083 0.8106 O 0 0 0 0 0 0 -1.7325 2.3186 -0.6467 N 0 0 0 0 0 0 -2.5709 1.4244 -1.4692 C 0 0 0 0 0 0 -3.7172 2.1916 -2.1504 C 0 0 0 0 0 0 -2.4633 4.2635 -2.0313 C 0 0 0 0 0 0 -1.2924 3.5452 -1.3427 C 0 0 0 0 0 0 -4.2350 3.9985 -3.7592 C 0 0 0 0 0 0 -3.6458 4.8034 -4.9377 C 0 0 2 0 0 0 -2.9906 5.5844 -4.5497 H 0 0 0 0 0 0 -4.7573 5.5329 -5.7175 C 0 0 0 0 0 0 -4.1812 6.4353 -6.8239 C 0 0 0 0 0 0 -3.0795 5.7477 -7.6070 C 0 0 0 0 0 0 -2.4735 4.6216 -7.1959 C 0 0 0 0 0 0 -2.8146 3.9146 -5.8965 C 0 0 0 0 0 0 2.0745 -1.8113 4.9631 H 0 0 0 0 0 0 1.4683 0.5616 5.3929 H 0 0 0 0 0 0 -0.1017 1.7399 3.8884 H 0 0 0 0 0 0 -0.4690 -1.8519 1.4948 H 0 0 0 0 0 0 1.1033 -3.0095 3.0130 H 0 0 0 0 0 0 -1.9207 1.5157 2.2124 H 0 0 0 0 0 0 -2.1067 0.0301 1.2703 H 0 0 0 0 0 0 -1.9428 0.9323 -2.2155 H 0 0 0 0 0 0 -2.9767 0.6275 -0.8445 H 0 0 0 0 0 0 -4.4325 2.5444 -1.4044 H 0 0 0 0 0 0 -4.2596 1.5056 -2.8039 H 0 0 0 0 0 0 -3.1450 4.6704 -1.2815 H 0 0 0 0 0 0 -2.0682 5.1162 -2.5840 H 0 0 0 0 0 0 -0.8319 4.2277 -0.6250 H 0 0 0 0 0 0 -0.5087 3.2863 -2.0582 H 0 0 0 0 0 0 -4.9108 3.2458 -4.1703 H 0 0 0 0 0 0 -4.8508 4.6405 -3.1259 H 0 0 0 0 0 0 -5.4288 4.8009 -6.1704 H 0 0 0 0 0 0 -5.3723 6.1377 -5.0491 H 0 0 0 0 0 0 -4.9746 6.7348 -7.5105 H 0 0 0 0 0 0 -3.7732 7.3532 -6.3983 H 0 0 0 0 0 0 -2.7821 6.2112 -8.5386 H 0 0 0 0 0 0 -1.7091 4.1730 -7.8167 H 0 0 0 0 0 0 -1.8784 3.6093 -5.4285 H 0 0 0 0 0 0 -3.3580 3.0049 -6.1575 H 0 0 0 0 0 0 -3.1906 3.3363 -2.9343 N 0 3 0 0 0 0 -2.5124 2.9557 -3.5797 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02734781 > 17_R_16_23_19_18 > 11.6164 > 7.95187e-05 > 1 > 17_R_16_23_19_18 > 17_R_16_23_19_18 > ZINC02734781-971 $$$$ ZINC02748671 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.4251 0.9430 0.7840 C 0 0 0 0 0 0 1.3300 1.6599 0.0212 C 0 0 0 0 0 0 0.5420 0.9597 -0.9126 C 0 0 0 0 0 0 -0.4652 1.6352 -1.6250 C 0 0 0 0 0 0 -0.6864 3.0087 -1.4022 C 0 0 0 0 0 0 0.0932 3.7308 -0.4692 C 0 0 0 0 0 0 1.1033 3.0354 0.2351 C 0 0 0 0 0 0 -0.1494 5.1694 -0.2280 C 0 0 0 0 0 0 -1.4391 5.7246 -0.2590 C 0 0 0 0 0 0 -1.6120 7.1029 -0.0091 C 0 0 0 0 0 0 -0.4599 7.8929 0.2586 C 0 0 0 0 0 0 -0.5158 9.2901 0.5051 C 0 0 0 0 0 0 0.6577 10.0237 0.7587 C 0 0 0 0 0 0 1.9024 9.3742 0.7672 C 0 0 0 0 0 0 1.9634 7.9919 0.5193 C 0 0 0 0 0 0 0.8024 7.2385 0.2635 C 0 0 0 0 0 0 0.9348 5.9209 0.0267 N 0 0 0 0 0 0 -3.0074 7.6551 -0.0174 C 0 0 0 0 0 0 -3.4305 8.4221 0.8460 O 0 0 0 0 0 0 -3.7647 7.2422 -1.0425 N 0 0 0 0 0 0 -5.1232 7.7048 -1.3063 C 0 0 0 0 0 0 -6.1354 7.1471 -0.2827 C 0 0 0 0 0 0 -7.5349 7.7742 -0.4274 C 0 0 0 0 0 0 -8.2297 7.9359 1.9527 C 0 0 0 0 0 0 -9.8989 7.4831 0.2123 C 0 0 0 0 0 0 3.3683 1.0134 0.2415 H 0 0 0 0 0 0 2.5645 1.3835 1.7717 H 0 0 0 0 0 0 2.1837 -0.1118 0.9176 H 0 0 0 0 0 0 0.7124 -0.0928 -1.0907 H 0 0 0 0 0 0 -1.0623 1.0990 -2.3483 H 0 0 0 0 0 0 -1.4520 3.5147 -1.9693 H 0 0 0 0 0 0 1.7120 3.5745 0.9475 H 0 0 0 0 0 0 -2.2863 5.0768 -0.4244 H 0 0 0 0 0 0 -1.4500 9.8298 0.5094 H 0 0 0 0 0 0 0.6042 11.0876 0.9494 H 0 0 0 0 0 0 2.8078 9.9320 0.9619 H 0 0 0 0 0 0 2.9169 7.4864 0.5211 H 0 0 0 0 0 0 -3.2985 6.6543 -1.7195 H 0 0 0 0 0 0 -5.1250 8.7972 -1.2885 H 0 0 0 0 0 0 -5.4018 7.4117 -2.3195 H 0 0 0 0 0 0 -6.1941 6.0626 -0.3875 H 0 0 0 0 0 0 -5.7560 7.3334 0.7211 H 0 0 0 0 0 0 -7.4681 8.8642 -0.4117 H 0 0 0 0 0 0 -7.9219 7.5080 -1.4131 H 0 0 0 0 0 0 -8.3361 9.0215 1.9119 H 0 0 0 0 0 0 -8.9333 7.5607 2.6979 H 0 0 0 0 0 0 -7.2296 7.7123 2.3248 H 0 0 0 0 0 0 -10.1049 6.9448 -0.7145 H 0 0 0 0 0 0 -10.5776 7.0898 0.9711 H 0 0 0 0 0 0 -10.1449 8.5348 0.0538 H 0 0 0 0 0 0 -8.4836 7.3173 0.6254 N 0 3 0 0 0 0 -8.3410 6.3216 0.7362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 51 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02748671 > -2.49392 > 0.000101638 > 1 > ZINC02748671-972 $$$$ ZINC02749708 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 4.3524 3.7112 -0.9563 C 0 0 0 0 0 0 3.7500 3.9015 0.4401 C 0 0 0 0 0 0 2.3443 4.2613 0.3680 N 0 0 0 0 0 0 1.2667 3.3704 0.3523 C 0 0 0 0 0 0 1.2556 1.9603 0.3917 C 0 0 0 0 0 0 0.0348 1.2617 0.3737 C 0 0 0 0 0 0 -1.1785 1.9707 0.3169 C 0 0 0 0 0 0 -1.1706 3.3780 0.2744 C 0 0 0 0 0 0 0.0451 4.1012 0.2885 C 0 0 0 0 0 0 0.3996 5.4918 0.2490 C 0 0 0 0 0 0 1.8215 5.5560 0.2940 C 0 0 0 0 0 0 2.4823 6.8008 0.2661 C 0 0 0 0 0 0 1.7423 7.9943 0.1895 C 0 0 0 0 0 0 0.3337 7.9476 0.1386 C 0 0 0 0 0 0 -0.3267 6.7014 0.1781 C 0 0 0 0 0 0 -0.4733 9.2248 0.0210 C 0 0 0 0 0 0 0.1102 9.6469 -2.3627 C 0 0 0 0 0 0 -0.4584 9.8518 -3.7786 C 0 0 0 0 0 0 -1.4503 10.9317 -3.7534 N 0 0 0 0 0 0 -2.5838 10.6046 -2.8806 C 0 0 0 0 0 0 -2.0760 10.4069 -1.4397 C 0 0 0 0 0 0 -1.3291 12.1536 -4.3338 C 0 0 0 0 0 0 -2.2675 12.9449 -4.3616 O 0 0 0 0 0 0 -0.0288 12.5657 -4.9136 C 0 0 0 0 0 0 0.2360 13.3416 -6.0091 C 0 0 0 0 0 0 1.6502 13.4771 -6.0849 C 0 0 0 0 0 0 2.1517 12.7954 -5.0137 C 0 0 0 0 0 0 1.1426 12.2451 -4.2815 O 0 0 0 0 0 0 3.8362 2.9199 -1.5010 H 0 0 0 0 0 0 4.2797 4.6254 -1.5456 H 0 0 0 0 0 0 5.4057 3.4376 -0.8918 H 0 0 0 0 0 0 4.2878 4.6761 0.9871 H 0 0 0 0 0 0 3.8523 2.9881 1.0268 H 0 0 0 0 0 0 2.1821 1.4072 0.4364 H 0 0 0 0 0 0 0.0295 0.1814 0.4062 H 0 0 0 0 0 0 -2.1158 1.4329 0.3067 H 0 0 0 0 0 0 -2.1087 3.9100 0.2320 H 0 0 0 0 0 0 3.5616 6.8399 0.3056 H 0 0 0 0 0 0 2.2718 8.9368 0.1737 H 0 0 0 0 0 0 -1.4052 6.6427 0.1578 H 0 0 0 0 0 0 -1.3093 9.1576 0.7202 H 0 0 0 0 0 0 0.1219 10.0856 0.3325 H 0 0 0 0 0 0 0.6913 10.5243 -2.0713 H 0 0 0 0 0 0 0.8041 8.8049 -2.3802 H 0 0 0 0 0 0 -0.9509 8.9385 -4.1172 H 0 0 0 0 0 0 0.3398 10.0069 -4.5046 H 0 0 0 0 0 0 -3.0692 9.6993 -3.2491 H 0 0 0 0 0 0 -3.3630 11.3704 -2.8878 H 0 0 0 0 0 0 -2.9052 10.0955 -0.8016 H 0 0 0 0 0 0 -1.7243 11.3640 -1.0481 H 0 0 0 0 0 0 -0.5070 13.7640 -6.6716 H 0 0 0 0 0 0 2.2263 14.0191 -6.8224 H 0 0 0 0 0 0 3.1527 12.6235 -4.6422 H 0 0 0 0 0 0 -0.9736 9.4078 -1.3649 N 0 3 0 0 0 0 -1.3817 8.5173 -1.6147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02749708 > 66.6576 > 6.30429e-05 > 1 > ZINC02749708-973 $$$$ ZINC02750814 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.8546 15.0976 1.9514 C 0 0 0 0 0 0 -0.5927 13.5554 3.8489 C 0 0 0 0 0 0 -2.8574 14.0192 2.9602 C 0 0 0 0 0 0 -3.7605 13.6911 1.7447 C 0 0 0 0 0 0 -3.9331 12.2926 1.5571 O 0 0 0 0 0 0 -2.9758 11.5562 0.9653 C 0 0 0 0 0 0 -1.8677 12.0235 0.6861 O 0 0 0 0 0 0 -3.3615 10.1355 0.7518 C 0 0 0 0 0 0 -2.4267 9.2471 0.1727 C 0 0 0 0 0 0 -2.7570 7.8934 -0.0316 C 0 0 0 0 0 0 -4.0248 7.4058 0.3441 C 0 0 0 0 0 0 -4.9673 8.2884 0.9089 C 0 0 0 0 0 0 -4.6389 9.6433 1.1149 C 0 0 0 0 0 0 -4.3817 5.9487 0.1119 C 0 0 0 0 0 0 -3.2558 5.1010 0.2930 O 0 0 0 0 0 0 -3.4071 3.7418 0.0997 C 0 0 0 0 0 0 -4.6341 3.1383 -0.2776 C 0 0 0 0 0 0 -4.7238 1.7457 -0.4610 C 0 0 0 0 0 0 -3.5926 0.9329 -0.2714 C 0 0 0 0 0 0 -2.3654 1.5127 0.1034 C 0 0 0 0 0 0 -2.2708 2.9165 0.2896 C 0 0 0 0 0 0 -1.0294 3.4779 0.6664 C 0 0 0 0 0 0 0.0998 2.6571 0.8543 C 0 0 0 0 0 0 -0.0013 1.2659 0.6674 C 0 0 0 0 0 0 -1.2320 0.6946 0.2927 C 0 0 0 0 0 0 -0.9033 15.9915 2.5760 H 0 0 0 0 0 0 0.1899 14.9371 1.6779 H 0 0 0 0 0 0 -1.3993 15.2984 1.0282 H 0 0 0 0 0 0 -0.9370 12.6177 4.2887 H 0 0 0 0 0 0 0.4572 13.4199 3.5831 H 0 0 0 0 0 0 -0.6502 14.3308 4.6150 H 0 0 0 0 0 0 -3.0737 15.0276 3.3175 H 0 0 0 0 0 0 -3.1318 13.3508 3.7788 H 0 0 0 0 0 0 -3.4038 14.1674 0.8303 H 0 0 0 0 0 0 -4.7539 14.1016 1.9288 H 0 0 0 0 0 0 -1.4462 9.5938 -0.1226 H 0 0 0 0 0 0 -2.0345 7.2225 -0.4761 H 0 0 0 0 0 0 -5.9461 7.9248 1.1891 H 0 0 0 0 0 0 -5.3848 10.2901 1.5539 H 0 0 0 0 0 0 -4.7653 5.8550 -0.9052 H 0 0 0 0 0 0 -5.1753 5.6606 0.8035 H 0 0 0 0 0 0 -5.5283 3.7204 -0.4352 H 0 0 0 0 0 0 -5.6641 1.2983 -0.7489 H 0 0 0 0 0 0 -3.6714 -0.1352 -0.4150 H 0 0 0 0 0 0 -0.9360 4.5434 0.8143 H 0 0 0 0 0 0 1.0443 3.0954 1.1421 H 0 0 0 0 0 0 0.8646 0.6358 0.8113 H 0 0 0 0 0 0 -1.3008 -0.3743 0.1514 H 0 0 0 0 0 0 -1.4004 13.9125 2.6579 N 0 3 0 0 0 0 -1.3013 13.1320 2.0075 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 49 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02750814 > 42.5381 > 9.39512e-05 > 1 > ZINC02750814-974 $$$$ ZINC02751545 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.0828 4.3009 -2.7309 C 0 0 0 0 0 0 -3.2229 6.0853 -1.0426 C 0 0 0 0 0 0 -4.5926 4.0360 -0.7669 C 0 0 0 0 0 0 -4.4694 2.5160 -0.5323 C 0 0 0 0 0 0 -3.2130 2.3443 0.0799 O 0 0 0 0 0 0 -2.7339 1.1217 0.3330 C 0 0 0 0 0 0 -3.3701 0.0784 0.2141 O 0 0 0 0 0 0 -1.3303 1.2030 0.7138 C 0 0 0 0 0 0 -0.4348 0.2646 1.1463 C 0 0 0 0 0 0 0.8056 0.9446 1.3252 C 0 0 0 0 0 0 0.5874 2.2487 0.9746 C 0 0 0 0 0 0 -0.7136 2.4153 0.6156 O 0 0 0 0 0 0 1.4371 3.4790 0.9262 C 0 0 0 0 0 0 0.8663 4.3255 -0.0709 O 0 0 0 0 0 0 1.4605 5.5435 -0.3132 C 0 0 0 0 0 0 2.4272 6.1413 0.5329 C 0 0 0 0 0 0 2.9645 7.4047 0.2188 C 0 0 0 0 0 0 2.5489 8.0850 -0.9424 C 0 0 0 0 0 0 3.0859 9.3497 -1.2587 C 0 0 0 0 0 0 2.6709 10.0206 -2.4254 C 0 0 0 0 0 0 1.7204 9.4290 -3.2797 C 0 0 0 0 0 0 1.1801 8.1661 -2.9677 C 0 0 0 0 0 0 1.5896 7.4916 -1.7981 C 0 0 0 0 0 0 1.0531 6.2286 -1.4761 C 0 0 0 0 0 0 -3.8544 4.7229 -3.3773 H 0 0 0 0 0 0 -2.1189 4.6971 -3.0557 H 0 0 0 0 0 0 -3.0555 3.2227 -2.8933 H 0 0 0 0 0 0 -3.3008 6.2978 0.0250 H 0 0 0 0 0 0 -2.2577 6.4712 -1.3761 H 0 0 0 0 0 0 -4.0071 6.6430 -1.5575 H 0 0 0 0 0 0 -5.4425 4.2616 -1.4134 H 0 0 0 0 0 0 -4.8127 4.4961 0.1983 H 0 0 0 0 0 0 -4.5054 1.9676 -1.4750 H 0 0 0 0 0 0 -5.2730 2.1435 0.1053 H 0 0 0 0 0 0 -0.6490 -0.7827 1.3099 H 0 0 0 0 0 0 1.7451 0.5269 1.6597 H 0 0 0 0 0 0 1.4245 3.9589 1.9053 H 0 0 0 0 0 0 2.4676 3.2240 0.6745 H 0 0 0 0 0 0 2.7747 5.6595 1.4339 H 0 0 0 0 0 0 3.7000 7.8492 0.8741 H 0 0 0 0 0 0 3.8200 9.8101 -0.6129 H 0 0 0 0 0 0 3.0874 10.9883 -2.6674 H 0 0 0 0 0 0 1.4112 9.9451 -4.1776 H 0 0 0 0 0 0 0.4584 7.7211 -3.6361 H 0 0 0 0 0 0 0.3321 5.7701 -2.1338 H 0 0 0 0 0 0 -3.3331 4.6302 -1.3063 N 0 3 0 0 0 0 -2.5828 4.1969 -0.7743 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02751545 > 37.473 > 8.33683e-05 > 1 > ZINC02751545-975 $$$$ ZINC02751784 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.9413 16.7679 -5.2717 C 0 0 0 0 0 0 0.8261 14.6761 -5.9001 C 0 0 0 0 0 0 1.4161 15.1029 -3.5338 C 0 0 0 0 0 0 0.2444 14.4096 -2.7951 C 0 0 0 0 0 0 0.6879 13.7267 -1.5849 N 0 0 0 0 0 0 1.4466 12.6231 -1.6023 C 0 0 0 0 0 0 1.8751 12.1502 -2.6531 O 0 0 0 0 0 0 1.6813 11.9633 -0.2775 C 0 0 0 0 0 0 1.8385 12.7254 0.9041 C 0 0 0 0 0 0 2.0727 12.0832 2.1359 C 0 0 0 0 0 0 2.1553 10.6789 2.1958 C 0 0 0 0 0 0 2.0066 9.9095 1.0239 C 0 0 0 0 0 0 1.7845 10.5571 -0.2095 C 0 0 0 0 0 0 2.1204 8.3967 1.0853 C 0 0 0 0 0 0 1.3128 7.7653 0.0998 O 0 0 0 0 0 0 1.3234 6.3891 0.0273 C 0 0 0 0 0 0 2.1016 5.5506 0.8644 C 0 0 0 0 0 0 2.0506 4.1505 0.7183 C 0 0 0 0 0 0 1.2240 3.5686 -0.2626 C 0 0 0 0 0 0 1.1699 2.1674 -0.4115 C 0 0 0 0 0 0 0.3401 1.5937 -1.3945 C 0 0 0 0 0 0 -0.4374 2.4183 -2.2306 C 0 0 0 0 0 0 -0.3866 3.8186 -2.0857 C 0 0 0 0 0 0 0.4429 4.3981 -1.1030 C 0 0 0 0 0 0 0.4991 5.7985 -0.9516 C 0 0 0 0 0 0 2.9475 16.3768 -5.4353 H 0 0 0 0 0 0 1.6034 17.2257 -6.2031 H 0 0 0 0 0 0 2.0057 17.5623 -4.5261 H 0 0 0 0 0 0 0.0650 13.9422 -5.6342 H 0 0 0 0 0 0 0.5069 15.1404 -6.8347 H 0 0 0 0 0 0 1.7539 14.1351 -6.0970 H 0 0 0 0 0 0 1.8046 15.8856 -2.8793 H 0 0 0 0 0 0 2.2508 14.4209 -3.7060 H 0 0 0 0 0 0 -0.2492 13.6710 -3.4290 H 0 0 0 0 0 0 -0.5183 15.1383 -2.5174 H 0 0 0 0 0 0 0.3096 13.9993 -0.6883 H 0 0 0 0 0 0 1.7968 13.8042 0.8802 H 0 0 0 0 0 0 2.1956 12.6656 3.0383 H 0 0 0 0 0 0 2.3378 10.1930 3.1439 H 0 0 0 0 0 0 1.6862 9.9662 -1.1103 H 0 0 0 0 0 0 1.8210 8.0585 2.0788 H 0 0 0 0 0 0 3.1690 8.1335 0.9385 H 0 0 0 0 0 0 2.7481 5.9533 1.6285 H 0 0 0 0 0 0 2.6495 3.5252 1.3642 H 0 0 0 0 0 0 1.7623 1.5268 0.2257 H 0 0 0 0 0 0 0.2997 0.5197 -1.5064 H 0 0 0 0 0 0 -1.0738 1.9760 -2.9834 H 0 0 0 0 0 0 -0.9869 4.4431 -2.7309 H 0 0 0 0 0 0 -0.0957 6.4340 -1.5903 H 0 0 0 0 0 0 1.0121 15.6965 -4.8360 N 0 3 0 0 0 0 0.1160 16.1428 -4.6923 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02751784 > 31.3382 > 0.00010591 > 1 > ZINC02751784-976 $$$$ ZINC02753986 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.8237 -8.8664 5.1250 C 0 0 0 0 0 0 -4.8334 -8.0563 5.7094 C 0 0 0 0 0 0 -4.7602 -6.6879 5.3851 C 0 0 0 0 0 0 -5.6740 -6.1116 4.4755 C 0 0 0 0 0 0 -6.6662 -6.9360 3.8927 C 0 0 0 0 0 0 -6.7400 -8.3049 4.2173 C 0 0 0 0 0 0 -5.5437 -4.6783 4.1614 C 0 0 0 0 0 0 -6.2653 -3.9907 3.2576 C 0 0 0 0 0 0 -6.0789 -2.5123 2.9718 C 0 0 0 0 0 0 -5.6548 -0.8483 1.2083 C 0 0 0 0 0 0 -5.0725 -0.5994 -0.1934 C 0 0 0 0 0 0 -3.6779 -1.0490 -0.2104 N 0 0 0 0 0 0 -3.5718 -2.4942 0.0263 C 0 0 0 0 0 0 -4.1839 -2.8559 1.3984 C 0 0 0 0 0 0 -2.6638 -0.1549 -0.0955 C 0 0 0 0 0 0 -2.8573 1.0546 -0.0333 O 0 0 0 0 0 0 -1.2629 -0.6721 0.0400 C 0 0 0 0 0 0 -0.6218 -1.2473 -1.0812 C 0 0 0 0 0 0 0.7157 -1.6769 -0.9933 C 0 0 0 0 0 0 1.4250 -1.5228 0.2115 C 0 0 0 0 0 0 0.7939 -0.9474 1.3310 C 0 0 0 0 0 0 -0.5530 -0.5254 1.2635 C 0 0 0 0 0 0 -1.1926 0.0238 2.4762 N 0 3 0 0 0 0 -0.5506 0.8152 3.1531 O 0 0 0 0 0 0 -2.3088 -0.3977 2.7814 O 0 5 0 0 0 0 -5.8823 -9.9164 5.3761 H 0 0 0 0 0 0 -4.1308 -8.4860 6.4096 H 0 0 0 0 0 0 -3.9918 -6.0858 5.8485 H 0 0 0 0 0 0 -7.3926 -6.5443 3.1988 H 0 0 0 0 0 0 -7.5036 -8.9277 3.7732 H 0 0 0 0 0 0 -4.7895 -4.1505 4.7297 H 0 0 0 0 0 0 -7.0317 -4.4904 2.6833 H 0 0 0 0 0 0 -5.4135 -2.0621 3.7121 H 0 0 0 0 0 0 -7.0503 -2.0284 3.0895 H 0 0 0 0 0 0 -5.1271 -0.2273 1.9365 H 0 0 0 0 0 0 -6.6996 -0.5332 1.2307 H 0 0 0 0 0 0 -5.1787 0.4548 -0.4612 H 0 0 0 0 0 0 -5.6382 -1.1435 -0.9513 H 0 0 0 0 0 0 -4.1049 -3.0141 -0.7715 H 0 0 0 0 0 0 -2.5500 -2.8709 -0.0266 H 0 0 0 0 0 0 -3.5250 -2.5075 2.1935 H 0 0 0 0 0 0 -4.2169 -3.9425 1.4943 H 0 0 0 0 0 0 -1.1451 -1.3383 -2.0232 H 0 0 0 0 0 0 1.2072 -2.1063 -1.8561 H 0 0 0 0 0 0 2.4573 -1.8391 0.2756 H 0 0 0 0 0 0 1.3452 -0.8310 2.2541 H 0 0 0 0 0 0 -5.5487 -2.2810 1.6020 N 0 3 0 0 0 0 -6.1608 -2.7804 0.9718 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 47 48 1 0 0 0 M CHG 3 23 1 25 -1 47 1 M END > ZINC02753986 > 60.1992 > 0.000131688 > 1 > ZINC02753986-977 $$$$ ZINC02755557 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.5437 0.7414 -1.2583 C 0 0 0 0 0 0 -0.4580 1.3531 -0.4411 C 0 0 0 0 0 0 0.3668 0.8770 0.5381 C 0 0 0 0 0 0 1.2092 1.9613 0.9099 C 0 0 0 0 0 0 0.8306 3.0325 0.1481 C 0 0 0 0 0 0 -0.1824 2.6632 -0.6919 O 0 0 0 0 0 0 1.3853 4.4051 0.0923 C 0 0 0 0 0 0 2.5553 4.5974 0.4157 O 0 0 0 0 0 0 0.5959 5.4302 -0.3151 N 0 0 0 0 0 0 -0.8547 5.5052 -0.0926 C 0 0 0 0 0 0 -1.1766 6.5587 0.9882 C 0 0 0 0 0 0 0.9112 7.7628 0.4155 C 0 0 0 0 0 0 1.1782 6.7257 -0.6861 C 0 0 0 0 0 0 -0.8207 8.9006 1.7502 C 0 0 0 0 0 0 -2.2939 9.2598 1.7997 C 0 0 0 0 0 0 -3.1023 8.9823 2.8389 C 0 0 0 0 0 0 -4.5372 9.3006 2.9385 C 0 0 0 0 0 0 -5.2293 10.0344 1.9453 C 0 0 0 0 0 0 -6.6057 10.3013 2.0822 C 0 0 0 0 0 0 -7.3070 9.8373 3.2099 C 0 0 0 0 0 0 -6.6292 9.1065 4.2023 C 0 0 0 0 0 0 -5.2532 8.8403 4.0655 C 0 0 0 0 0 0 -2.4978 1.2323 -1.0678 H 0 0 0 0 0 0 -1.3228 0.8281 -2.3223 H 0 0 0 0 0 0 -1.6573 -0.3177 -1.0254 H 0 0 0 0 0 0 0.3755 -0.1317 0.9277 H 0 0 0 0 0 0 2.0059 1.9615 1.6405 H 0 0 0 0 0 0 -1.3420 5.7556 -1.0364 H 0 0 0 0 0 0 -1.2946 4.5598 0.2242 H 0 0 0 0 0 0 -0.8305 6.1951 1.9581 H 0 0 0 0 0 0 -2.2599 6.6640 1.0680 H 0 0 0 0 0 0 1.4489 7.4783 1.3229 H 0 0 0 0 0 0 1.3099 8.7308 0.1066 H 0 0 0 0 0 0 2.2512 6.6581 -0.8832 H 0 0 0 0 0 0 0.7377 7.0484 -1.6308 H 0 0 0 0 0 0 -0.4806 8.5457 2.7255 H 0 0 0 0 0 0 -0.2670 9.8178 1.5404 H 0 0 0 0 0 0 -2.6855 9.7690 0.9311 H 0 0 0 0 0 0 -2.6831 8.4803 3.7005 H 0 0 0 0 0 0 -4.7287 10.4148 1.0694 H 0 0 0 0 0 0 -7.1272 10.8668 1.3228 H 0 0 0 0 0 0 -8.3629 10.0445 3.3157 H 0 0 0 0 0 0 -7.1665 8.7519 5.0707 H 0 0 0 0 0 0 -4.7546 8.2781 4.8420 H 0 0 0 0 0 0 -0.5425 7.8791 0.7065 N 0 3 0 0 0 0 -0.9656 8.2202 -0.1458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 45 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02755557 > 65.2912 > 0.000101534 > 1 > ZINC02755557-978 $$$$ ZINC02756680 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.6096 -3.7066 -1.5482 C 0 0 0 0 0 0 -2.4880 -3.8364 -0.4557 C 0 0 0 0 0 0 -3.6268 -3.0130 -0.3638 C 0 0 0 0 0 0 -3.8852 -2.0417 -1.3561 C 0 0 0 0 0 0 -3.0084 -1.9282 -2.4577 C 0 0 0 0 0 0 -1.8738 -2.7566 -2.5528 C 0 0 0 0 0 0 -5.1181 -1.1439 -1.2583 C 0 0 0 0 0 0 -4.8806 0.2950 -0.6960 C 0 0 0 0 0 0 -6.1061 1.2264 -0.9201 C 0 0 0 0 0 0 -6.5163 1.3974 -2.3772 C 0 0 0 0 0 0 -5.9009 2.3879 -3.1741 C 0 0 0 0 0 0 -6.2734 2.5448 -4.5229 C 0 0 0 0 0 0 -7.2683 1.7192 -5.0797 C 0 0 0 0 0 0 -7.8976 0.7426 -4.2848 C 0 0 0 0 0 0 -7.5275 0.5852 -2.9355 C 0 0 0 0 0 0 -4.4935 0.2816 0.7985 C 0 0 0 0 0 0 -5.1004 0.9079 1.6639 O 0 0 0 0 0 0 -3.3243 -0.3236 0.9860 O 0 0 0 0 0 0 -2.4483 0.0995 2.0013 C 0 0 0 0 0 0 -1.0693 0.0672 1.3195 C 0 0 0 0 0 0 -0.1036 0.2330 -0.9573 C 0 0 0 0 0 0 -0.2312 0.9141 -2.3300 C 0 0 0 0 0 0 -0.0601 2.4341 -2.2092 C 0 0 0 0 0 0 -1.0512 2.9975 -1.1819 C 0 0 0 0 0 0 -0.9341 2.2696 0.1695 C 0 0 0 0 0 0 -3.7928 0.8870 -1.4085 O 0 0 0 0 0 0 -0.7484 -4.3555 -1.6288 H 0 0 0 0 0 0 -2.2990 -4.5843 0.3019 H 0 0 0 0 0 0 -4.3011 -3.1353 0.4724 H 0 0 0 0 0 0 -3.2104 -1.2148 -3.2440 H 0 0 0 0 0 0 -1.2156 -2.6782 -3.4069 H 0 0 0 0 0 0 -5.8787 -1.6481 -0.6596 H 0 0 0 0 0 0 -5.5358 -1.0993 -2.2632 H 0 0 0 0 0 0 -6.9647 0.8416 -0.3660 H 0 0 0 0 0 0 -5.9168 2.2174 -0.5025 H 0 0 0 0 0 0 -5.1497 3.0426 -2.7554 H 0 0 0 0 0 0 -5.8063 3.3064 -5.1315 H 0 0 0 0 0 0 -7.5597 1.8436 -6.1134 H 0 0 0 0 0 0 -8.6713 0.1190 -4.7106 H 0 0 0 0 0 0 -8.0271 -0.1637 -2.3370 H 0 0 0 0 0 0 -2.4927 -0.5798 2.8534 H 0 0 0 0 0 0 -2.6822 1.1047 2.3570 H 0 0 0 0 0 0 -0.8213 -0.9820 1.1463 H 0 0 0 0 0 0 -0.2954 0.4565 1.9828 H 0 0 0 0 0 0 0.9117 0.3482 -0.5734 H 0 0 0 0 0 0 -0.2759 -0.8379 -1.0764 H 0 0 0 0 0 0 -1.2032 0.6840 -2.7698 H 0 0 0 0 0 0 0.5147 0.5099 -3.0166 H 0 0 0 0 0 0 -0.2121 2.9094 -3.1800 H 0 0 0 0 0 0 0.9625 2.6707 -1.9094 H 0 0 0 0 0 0 -2.0680 2.9128 -1.5669 H 0 0 0 0 0 0 -0.8729 4.0655 -1.0447 H 0 0 0 0 0 0 -1.7005 2.6513 0.8456 H 0 0 0 0 0 0 0.0308 2.4980 0.6264 H 0 0 0 0 0 0 -4.1130 1.0002 -2.2975 H 0 0 0 0 0 0 -1.0773 0.7956 0.0154 N 0 3 0 0 0 0 -1.9951 0.6324 -0.4013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 56 1 0 0 0 26 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02756680 > 44.8674 > 5.41837e-05 > 1 > ZINC02756680-979 $$$$ ZINC02757051 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.7641 -3.1755 -0.4204 C 0 0 0 0 0 0 -5.3241 -2.7660 -1.6920 C 0 0 0 0 0 0 -4.1014 -2.0808 -1.8280 C 0 0 0 0 0 0 -3.3030 -1.7973 -0.6979 C 0 0 0 0 0 0 -3.7561 -2.2126 0.5772 C 0 0 0 0 0 0 -4.9788 -2.8987 0.7135 C 0 0 0 0 0 0 -2.0404 -1.0646 -0.8951 C 0 0 0 0 0 0 -1.2175 -0.6193 0.0719 C 0 0 0 0 0 0 0.0717 0.1360 -0.1915 C 0 0 0 0 0 0 -1.0035 2.3578 -0.4798 C 0 0 0 0 0 0 -1.0441 3.8083 0.0283 C 0 0 0 0 0 0 0.3006 4.3942 -0.0237 N 0 0 0 0 0 0 1.2497 3.6594 0.8253 C 0 0 0 0 0 0 1.3270 2.1883 0.3613 C 0 0 0 0 0 0 0.6543 5.2099 -1.0488 C 0 0 0 0 0 0 -0.0494 5.2983 -2.0521 O 0 0 0 0 0 0 1.8704 5.9800 -0.8360 C 0 0 0 0 0 0 2.5284 6.5106 -1.8861 C 0 0 0 0 0 0 3.7582 7.3202 -1.8286 C 0 0 0 0 0 0 4.3424 7.7380 -0.5989 C 0 0 0 0 0 0 5.5319 8.5022 -0.5788 C 0 0 0 0 0 0 6.1196 8.8332 -1.8080 C 0 0 0 0 0 0 5.5639 8.4328 -3.0033 C 0 0 0 0 0 0 4.3837 7.6747 -3.0497 C 0 0 0 0 0 0 6.3258 8.8820 -4.0322 O 0 0 0 0 0 0 7.3842 9.5952 -3.4438 C 0 0 0 0 0 0 7.2477 9.5476 -2.0461 O 0 0 0 0 0 0 -6.7017 -3.7038 -0.3158 H 0 0 0 0 0 0 -5.9257 -2.9798 -2.5643 H 0 0 0 0 0 0 -3.7847 -1.7768 -2.8154 H 0 0 0 0 0 0 -3.1816 -2.0276 1.4707 H 0 0 0 0 0 0 -5.3166 -3.2180 1.6894 H 0 0 0 0 0 0 -1.7710 -0.8847 -1.9273 H 0 0 0 0 0 0 -1.4601 -0.7934 1.1100 H 0 0 0 0 0 0 0.3192 0.1100 -1.2550 H 0 0 0 0 0 0 0.8724 -0.3921 0.3297 H 0 0 0 0 0 0 -0.7484 2.3515 -1.5420 H 0 0 0 0 0 0 -2.0017 1.9244 -0.3986 H 0 0 0 0 0 0 -1.4074 3.8442 1.0565 H 0 0 0 0 0 0 -1.7701 4.3883 -0.5475 H 0 0 0 0 0 0 0.9125 3.7178 1.8616 H 0 0 0 0 0 0 2.2569 4.0766 0.8249 H 0 0 0 0 0 0 1.9688 1.6255 1.0418 H 0 0 0 0 0 0 1.8042 2.1459 -0.6205 H 0 0 0 0 0 0 2.2332 6.1426 0.1655 H 0 0 0 0 0 0 2.1325 6.3462 -2.8807 H 0 0 0 0 0 0 3.8886 7.4926 0.3477 H 0 0 0 0 0 0 5.9778 8.8275 0.3495 H 0 0 0 0 0 0 3.9739 7.3772 -4.0036 H 0 0 0 0 0 0 8.3357 9.1484 -3.7354 H 0 0 0 0 0 0 7.3573 10.6330 -3.7789 H 0 0 0 0 0 0 -0.0138 1.5428 0.2814 N 0 3 0 0 0 0 -0.3587 1.5025 1.2305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02757051 > 69.7612 > 8.82956e-05 > 1 > ZINC02757051-980 $$$$ ZINC02759577 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.0772 0.9871 -0.0613 C 0 0 0 0 0 0 -0.7045 1.6128 1.1366 C 0 0 0 0 0 0 -1.1688 2.8660 1.4189 C 0 0 0 0 0 0 -1.6600 2.8262 2.7573 C 0 0 0 0 0 0 -1.4702 1.5369 3.1878 C 0 0 0 0 0 0 -0.8808 0.7965 2.2081 O 0 0 0 0 0 0 -1.7599 0.8012 4.4555 C 0 0 0 0 0 0 -2.2862 3.8797 3.5820 C 0 0 0 0 0 0 -3.0195 3.6350 4.5376 O 0 0 0 0 0 0 -1.9703 5.1398 3.2532 N 0 0 0 0 0 0 -2.4286 6.3161 3.9861 C 0 0 0 0 0 0 -3.8907 6.6581 3.6424 C 0 0 0 0 0 0 -4.3611 7.9124 4.3987 C 0 0 0 0 0 0 -2.0473 8.7799 4.4433 C 0 0 0 0 0 0 -1.5427 7.5354 3.6865 C 0 0 0 0 0 0 -3.9392 10.3345 4.7690 C 0 0 0 0 0 0 -5.2027 10.8451 4.1042 C 0 0 0 0 0 0 -5.1257 11.5200 2.8658 C 0 0 0 0 0 0 -6.2999 11.9779 2.2377 C 0 0 0 0 0 0 -7.5524 11.7669 2.8441 C 0 0 0 0 0 0 -7.6325 11.1031 4.0826 C 0 0 0 0 0 0 -6.4607 10.6445 4.7142 C 0 0 0 0 0 0 -0.6800 0.1524 -0.4196 H 0 0 0 0 0 0 0.9156 0.6059 0.1783 H 0 0 0 0 0 0 0.0225 1.7059 -0.8743 H 0 0 0 0 0 0 -1.1606 3.7025 0.7372 H 0 0 0 0 0 0 -1.3627 -0.2136 4.4225 H 0 0 0 0 0 0 -1.3139 1.3095 5.3101 H 0 0 0 0 0 0 -2.8347 0.7360 4.6256 H 0 0 0 0 0 0 -1.3241 5.2400 2.4849 H 0 0 0 0 0 0 -2.3581 6.0957 5.0549 H 0 0 0 0 0 0 -4.0033 6.8034 2.5665 H 0 0 0 0 0 0 -4.5426 5.8209 3.9015 H 0 0 0 0 0 0 -4.3889 7.7080 5.4709 H 0 0 0 0 0 0 -5.3858 8.1341 4.0973 H 0 0 0 0 0 0 -1.9344 8.6287 5.5190 H 0 0 0 0 0 0 -1.4211 9.6347 4.1811 H 0 0 0 0 0 0 -0.5115 7.3253 3.9783 H 0 0 0 0 0 0 -1.5216 7.7342 2.6134 H 0 0 0 0 0 0 -4.1004 10.1866 5.8388 H 0 0 0 0 0 0 -3.1796 11.1134 4.6771 H 0 0 0 0 0 0 -4.1747 11.7064 2.3867 H 0 0 0 0 0 0 -6.2451 12.5003 1.2921 H 0 0 0 0 0 0 -8.4533 12.1239 2.3633 H 0 0 0 0 0 0 -8.5970 10.9536 4.5490 H 0 0 0 0 0 0 -6.5455 10.1444 5.6692 H 0 0 0 0 0 0 -3.4721 9.0780 4.1290 N 0 3 0 0 0 0 -3.5293 9.2560 3.1353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 47 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02759577 > 25.7302 > 6.73376e-05 > 1 > ZINC02759577-981 $$$$ ZINC02760522 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.7610 -0.2260 -0.4762 C 0 0 0 0 0 0 -0.2625 0.0307 -0.2976 C 0 0 0 0 0 0 -0.0403 1.4267 -0.1718 O 0 0 0 0 0 0 1.2058 1.8783 0.0077 C 0 0 0 0 0 0 2.2207 1.1876 0.0675 O 0 0 0 0 0 0 1.2708 3.4079 0.1284 C 0 0 1 0 0 0 0.8058 3.8044 -0.7751 H 0 0 0 0 0 0 0.4758 3.9073 1.3507 C 0 0 0 0 0 0 0.5976 5.4317 1.4844 C 0 0 0 0 0 0 2.0707 5.8726 1.5251 C 0 0 0 0 0 0 2.7337 3.9072 0.1978 C 0 0 0 0 0 0 4.2203 5.8714 0.2741 C 0 0 0 0 0 0 4.3578 7.3844 -0.0312 C 0 0 0 0 0 0 5.8228 7.7989 -0.2090 C 0 0 0 0 0 0 6.6969 6.9597 -0.0159 O 0 0 0 0 0 0 6.0476 9.0788 -0.5557 N 0 0 0 0 0 0 7.2870 9.7363 -0.7941 C 0 0 0 0 0 0 7.2829 11.1482 -0.7648 C 0 0 0 0 0 0 8.4651 11.8734 -1.0092 C 0 0 0 0 0 0 9.6633 11.1934 -1.2937 C 0 0 0 0 0 0 9.6763 9.7872 -1.3376 C 0 0 0 0 0 0 8.4954 9.0596 -1.0936 C 0 0 0 0 0 0 -1.9611 -1.2932 -0.5752 H 0 0 0 0 0 0 -2.3286 0.1401 0.3796 H 0 0 0 0 0 0 -2.1421 0.2675 -1.3705 H 0 0 0 0 0 0 0.2905 -0.3584 -1.1540 H 0 0 0 0 0 0 0.1036 -0.4861 0.5910 H 0 0 0 0 0 0 -0.5767 3.6298 1.2621 H 0 0 0 0 0 0 0.8410 3.4239 2.2594 H 0 0 0 0 0 0 0.0812 5.9176 0.6546 H 0 0 0 0 0 0 0.0861 5.7619 2.3908 H 0 0 0 0 0 0 2.1061 6.9604 1.5880 H 0 0 0 0 0 0 2.5474 5.4931 2.4316 H 0 0 0 0 0 0 3.2525 3.4436 1.0407 H 0 0 0 0 0 0 3.2622 3.5875 -0.7030 H 0 0 0 0 0 0 4.7302 5.6232 1.2080 H 0 0 0 0 0 0 4.7472 5.3200 -0.5084 H 0 0 0 0 0 0 3.8203 7.6381 -0.9458 H 0 0 0 0 0 0 3.9410 7.9891 0.7740 H 0 0 0 0 0 0 5.2426 9.6812 -0.6147 H 0 0 0 0 0 0 6.3771 11.6954 -0.5485 H 0 0 0 0 0 0 8.4549 12.9537 -0.9788 H 0 0 0 0 0 0 10.5714 11.7493 -1.4813 H 0 0 0 0 0 0 10.5949 9.2638 -1.5618 H 0 0 0 0 0 0 8.5470 7.9829 -1.1504 H 0 0 0 0 0 0 2.8122 5.3899 0.3265 N 0 3 2 0 0 0 2.3448 5.7628 -0.4881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 46 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02760522 > 6_S_4_11_8_7 > 46_S_11_12_10_47 > 30.1662 > 7.81455e-05 > 1 > 6_S_4_11_8_7 > 46_S_11_12_10_47 > 6_S_4_11_8_7 > 46_S_11_12_10_47 > ZINC02760522-982 $$$$ ZINC02760582 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 9.0546 1.9492 3.0878 C 0 0 0 0 0 0 8.1365 2.5031 1.9932 C 0 0 0 0 0 0 6.7294 1.9453 2.0968 C 0 0 0 0 0 0 5.7637 2.6046 2.8833 C 0 0 0 0 0 0 4.4613 2.0818 2.9905 C 0 0 0 0 0 0 4.1161 0.8957 2.3067 C 0 0 0 0 0 0 5.0876 0.2291 1.5288 C 0 0 0 0 0 0 6.3893 0.7546 1.4241 C 0 0 0 0 0 0 2.7076 0.3435 2.3977 C 0 0 0 0 0 0 0.6832 -0.1493 1.0760 C 0 0 0 0 0 0 -0.0160 0.0720 -0.2776 C 0 0 0 0 0 0 -0.2301 1.5080 -0.5180 N 0 0 0 0 0 0 0.9680 2.3526 -0.3774 C 0 0 0 0 0 0 1.6617 2.0949 0.9733 C 0 0 0 0 0 0 -1.8100 2.1971 -0.3112 S 0 0 0 0 0 0 -1.7565 3.5477 -0.8832 O 0 0 0 0 0 0 -2.7699 1.1940 -0.7878 O 0 0 0 0 0 0 -1.9617 2.3349 1.4660 C 0 0 0 0 0 0 -2.5316 1.2785 2.2029 C 0 0 0 0 0 0 -2.5803 1.3576 3.6088 C 0 0 0 0 0 0 -2.0614 2.4912 4.2700 C 0 0 0 0 0 0 -2.0981 2.5698 5.6772 C 0 0 0 0 0 0 -1.5866 3.7055 6.3345 C 0 0 0 0 0 0 -1.0409 4.7681 5.5888 C 0 0 0 0 0 0 -1.0030 4.6982 4.1827 C 0 0 0 0 0 0 -1.5092 3.5615 3.5193 C 0 0 0 0 0 0 -1.4698 3.4841 2.1129 C 0 0 0 0 0 0 10.0603 2.3609 2.9977 H 0 0 0 0 0 0 8.6815 2.2005 4.0811 H 0 0 0 0 0 0 9.1341 0.8635 3.0253 H 0 0 0 0 0 0 8.5489 2.2690 1.0106 H 0 0 0 0 0 0 8.1013 3.5918 2.0556 H 0 0 0 0 0 0 6.0270 3.5096 3.4141 H 0 0 0 0 0 0 3.7411 2.6016 3.6073 H 0 0 0 0 0 0 4.8583 -0.6930 1.0134 H 0 0 0 0 0 0 7.1347 0.2377 0.8346 H 0 0 0 0 0 0 2.1973 0.7417 3.2773 H 0 0 0 0 0 0 2.7813 -0.7358 2.5451 H 0 0 0 0 0 0 0.0176 0.1156 1.8989 H 0 0 0 0 0 0 0.9053 -1.2121 1.1887 H 0 0 0 0 0 0 -0.9672 -0.4633 -0.3098 H 0 0 0 0 0 0 0.5808 -0.3354 -1.0955 H 0 0 0 0 0 0 1.6457 2.1403 -1.2063 H 0 0 0 0 0 0 0.7027 3.4071 -0.4762 H 0 0 0 0 0 0 1.0550 2.4690 1.7982 H 0 0 0 0 0 0 2.5901 2.6675 0.9922 H 0 0 0 0 0 0 -2.9329 0.4170 1.6875 H 0 0 0 0 0 0 -3.0251 0.5518 4.1765 H 0 0 0 0 0 0 -2.5263 1.7678 6.2620 H 0 0 0 0 0 0 -1.6242 3.7676 7.4133 H 0 0 0 0 0 0 -0.6621 5.6436 6.0977 H 0 0 0 0 0 0 -0.5946 5.5281 3.6233 H 0 0 0 0 0 0 -1.0634 4.2942 1.5239 H 0 0 0 0 0 0 1.9365 0.6444 1.1658 N 0 3 0 0 0 0 2.5228 0.3621 0.3930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02760582 > 3.90334 > 6.96056e-05 > 1 > ZINC02760582-983 $$$$ ZINC02761503 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.1222 0.8304 -0.5779 C 0 0 0 0 0 0 0.2344 0.1056 0.7675 C 0 0 0 0 0 0 -0.3694 0.9141 1.8996 C 0 0 0 0 0 0 0.4239 1.8290 2.6197 C 0 0 0 0 0 0 -0.1358 2.5832 3.6696 C 0 0 0 0 0 0 -1.5029 2.4316 4.0125 C 0 0 0 0 0 0 -2.2873 1.5153 3.2839 C 0 0 0 0 0 0 -1.7292 0.7609 2.2342 C 0 0 0 0 0 0 -2.1335 3.1254 5.0224 O 0 0 0 0 0 0 -1.3727 4.0623 5.7737 C 0 0 0 0 0 0 -2.2129 4.7194 6.8532 C 0 0 0 0 0 0 -3.1479 3.9557 7.5811 C 0 0 0 0 0 0 -3.9230 4.5567 8.5917 C 0 0 0 0 0 0 -3.7810 5.9352 8.8746 C 0 0 0 0 0 0 -2.8142 6.6869 8.1717 C 0 0 0 0 0 0 -2.0376 6.0838 7.1626 C 0 0 0 0 0 0 -4.5968 6.5921 9.9520 C 0 0 0 0 0 0 -4.0419 7.3089 10.7802 O 0 0 0 0 0 0 -5.9393 6.3913 9.9654 N 0 0 0 0 0 0 -6.7387 6.0695 8.7618 C 0 0 0 0 0 0 -7.6859 7.2352 8.3824 C 0 0 0 0 0 0 -9.4012 8.7949 9.4146 C 0 0 0 0 0 0 -9.5914 9.3542 10.8400 C 0 0 0 0 0 0 -8.5609 8.6234 11.7224 C 0 0 0 0 0 0 -7.5846 8.0389 10.7055 C 0 0 1 0 0 0 -6.9089 8.8399 10.3921 H 0 0 0 0 0 0 -6.7452 6.8254 11.1230 C 0 0 0 0 0 0 -0.9198 1.0211 -0.8362 H 0 0 0 0 0 0 0.6410 1.7891 -0.5525 H 0 0 0 0 0 0 0.5608 0.2353 -1.3791 H 0 0 0 0 0 0 -0.2632 -0.8635 0.7107 H 0 0 0 0 0 0 1.2814 -0.1030 0.9916 H 0 0 0 0 0 0 1.4668 1.9567 2.3679 H 0 0 0 0 0 0 0.5090 3.2706 4.1944 H 0 0 0 0 0 0 -3.3303 1.3904 3.5337 H 0 0 0 0 0 0 -2.3491 0.0657 1.6868 H 0 0 0 0 0 0 -0.5317 3.5640 6.2585 H 0 0 0 0 0 0 -0.9744 4.8317 5.1101 H 0 0 0 0 0 0 -3.2629 2.9027 7.3629 H 0 0 0 0 0 0 -4.6222 3.9494 9.1482 H 0 0 0 0 0 0 -2.6621 7.7312 8.4079 H 0 0 0 0 0 0 -1.3028 6.6704 6.6292 H 0 0 0 0 0 0 -6.1316 5.8357 7.8866 H 0 0 0 0 0 0 -7.3128 5.1647 8.9677 H 0 0 0 0 0 0 -7.1050 8.0703 7.9851 H 0 0 0 0 0 0 -8.3724 6.9236 7.5933 H 0 0 0 0 0 0 -8.9788 9.5651 8.7656 H 0 0 0 0 0 0 -10.3396 8.4596 8.9696 H 0 0 0 0 0 0 -10.6060 9.1922 11.2088 H 0 0 0 0 0 0 -9.4172 10.4321 10.8492 H 0 0 0 0 0 0 -9.0484 7.8291 12.2910 H 0 0 0 0 0 0 -8.0724 9.2875 12.4382 H 0 0 0 0 0 0 -7.3809 5.9978 11.4412 H 0 0 0 0 0 0 -6.1360 7.0735 11.9957 H 0 0 0 0 0 0 -8.4473 7.6793 9.5719 N 0 3 2 0 0 0 -8.9954 6.8884 9.8812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 55 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02761503 > 25_S_55_27_24_26 > 55_S_25_21_22_56 > 90.8154 > 9.05604e-05 > 1 > 25_S_55_27_24_26 > 55_S_25_21_22_56 > 25_S_55_27_24_26 > 55_S_25_21_22_56 > ZINC02761503-984 $$$$ ZINC02761504 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 9.0810 -0.0415 -2.5494 C 0 0 0 0 0 0 8.2062 -1.0452 -1.7910 C 0 0 0 0 0 0 6.8584 -0.4567 -1.4209 C 0 0 0 0 0 0 5.7660 -0.5758 -2.3023 C 0 0 0 0 0 0 4.5175 -0.0236 -1.9578 C 0 0 0 0 0 0 4.3389 0.6544 -0.7355 C 0 0 0 0 0 0 5.4425 0.7732 0.1462 C 0 0 0 0 0 0 6.6922 0.2212 -0.1970 C 0 0 0 0 0 0 3.0831 1.1626 -0.4834 O 0 0 0 0 0 0 2.8675 1.8499 0.7422 C 0 0 0 0 0 0 1.4420 2.3594 0.8480 C 0 0 0 0 0 0 0.8010 2.9004 -0.2850 C 0 0 0 0 0 0 -0.5179 3.3851 -0.1912 C 0 0 0 0 0 0 -1.2162 3.3193 1.0371 C 0 0 0 0 0 0 -0.5562 2.8150 2.1788 C 0 0 0 0 0 0 0.7643 2.3327 2.0842 C 0 0 0 0 0 0 -2.6224 3.8356 1.1563 C 0 0 0 0 0 0 -2.9179 4.5791 2.0877 O 0 0 0 0 0 0 -3.5398 3.4430 0.2360 N 0 0 0 0 0 0 -3.4618 2.1719 -0.5185 C 0 0 0 0 0 0 -4.5886 1.1945 -0.1003 C 0 0 0 0 0 0 -7.0999 1.1212 0.2577 C 0 0 0 0 0 0 -8.1371 2.1907 0.6594 C 0 0 0 0 0 0 -7.3805 3.5333 0.6637 C 0 0 0 0 0 0 -5.9156 3.1069 0.6966 C 0 0 2 0 0 0 -5.6680 2.8406 1.7281 H 0 0 0 0 0 0 -4.8628 4.0946 0.1794 C 0 0 0 0 0 0 9.2704 0.8483 -1.9483 H 0 0 0 0 0 0 10.0449 -0.4808 -2.8073 H 0 0 0 0 0 0 8.6015 0.2772 -3.4754 H 0 0 0 0 0 0 8.7174 -1.3740 -0.8852 H 0 0 0 0 0 0 8.0555 -1.9396 -2.3969 H 0 0 0 0 0 0 5.8822 -1.0882 -3.2463 H 0 0 0 0 0 0 3.6862 -0.1195 -2.6401 H 0 0 0 0 0 0 5.3614 1.2845 1.0927 H 0 0 0 0 0 0 7.5257 0.3231 0.4830 H 0 0 0 0 0 0 3.5378 2.7077 0.8174 H 0 0 0 0 0 0 3.0743 1.1833 1.5811 H 0 0 0 0 0 0 1.3304 2.9465 -1.2269 H 0 0 0 0 0 0 -0.9846 3.8104 -1.0680 H 0 0 0 0 0 0 -1.0611 2.8000 3.1351 H 0 0 0 0 0 0 1.2580 1.9460 2.9647 H 0 0 0 0 0 0 -3.5349 2.4038 -1.5823 H 0 0 0 0 0 0 -2.5100 1.6533 -0.3989 H 0 0 0 0 0 0 -4.3930 0.8113 0.9035 H 0 0 0 0 0 0 -4.6099 0.3327 -0.7696 H 0 0 0 0 0 0 -6.8827 0.4744 1.1104 H 0 0 0 0 0 0 -7.4481 0.4898 -0.5616 H 0 0 0 0 0 0 -8.5439 1.9699 1.6483 H 0 0 0 0 0 0 -8.9806 2.2201 -0.0330 H 0 0 0 0 0 0 -7.6513 4.1671 1.5104 H 0 0 0 0 0 0 -7.6002 4.0919 -0.2482 H 0 0 0 0 0 0 -4.9044 5.0224 0.7553 H 0 0 0 0 0 0 -5.0693 4.3859 -0.8516 H 0 0 0 0 0 0 -5.8968 1.8874 -0.1227 N 0 3 1 0 0 0 -6.0516 2.1909 -1.0743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 55 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02761504 > 25_R_55_27_24_26 > 55_R_25_21_22_56 > 90.8165 > 7.18114e-05 > 1 > 25_R_55_27_24_26 > 55_R_25_21_22_56 > 25_R_55_27_24_26 > 55_R_25_21_22_56 > ZINC02761504-985 $$$$ ZINC02763661 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.3035 4.1784 -7.9786 C 0 0 0 0 0 0 1.4596 3.0375 -7.9344 O 0 0 0 0 0 0 1.2780 2.3121 -9.0948 C 0 0 0 0 0 0 1.9126 2.6259 -10.3235 C 0 0 0 0 0 0 1.6809 1.8432 -11.4692 C 0 0 0 0 0 0 0.8143 0.7394 -11.4016 C 0 0 0 0 0 0 0.1794 0.4181 -10.1881 C 0 0 0 0 0 0 0.4056 1.2002 -9.0272 C 0 0 0 0 0 0 -0.1823 0.9438 -7.8059 O 0 0 0 0 0 0 -1.1041 -0.1321 -7.7028 C 0 0 0 0 0 0 -1.6838 -0.2297 -6.3038 C 0 0 0 0 0 0 -1.9985 -1.4867 -5.7479 C 0 0 0 0 0 0 -2.5391 -1.5717 -4.4494 C 0 0 0 0 0 0 -2.7614 -0.4020 -3.6903 C 0 0 0 0 0 0 -2.4892 0.8591 -4.2695 C 0 0 0 0 0 0 -1.9455 0.9425 -5.5657 C 0 0 0 0 0 0 -3.3375 -0.5091 -2.3068 C 0 0 0 0 0 0 -4.3021 -1.2422 -2.1068 O 0 0 0 0 0 0 -2.7544 0.1956 -1.3035 N 0 0 0 0 0 0 -1.3336 0.6115 -1.3020 C 0 0 0 0 0 0 -0.5259 -0.1318 -0.2091 C 0 0 0 0 0 0 -0.6210 -0.7078 2.2603 C 0 0 0 0 0 0 -1.7881 -0.9174 3.2475 C 0 0 0 0 0 0 -3.0659 -0.5227 2.4819 C 0 0 0 0 0 0 -2.6160 -0.5359 1.0238 C 0 0 1 0 0 0 -2.6057 -1.5762 0.6863 H 0 0 0 0 0 0 -3.4121 0.2989 0.0136 C 0 0 0 0 0 0 1.9326 4.9222 -8.6852 H 0 0 0 0 0 0 2.3290 4.6447 -6.9940 H 0 0 0 0 0 0 3.3271 3.9074 -8.2408 H 0 0 0 0 0 0 2.5844 3.4649 -10.4157 H 0 0 0 0 0 0 2.1690 2.0912 -12.4010 H 0 0 0 0 0 0 0.6357 0.1383 -12.2817 H 0 0 0 0 0 0 -0.4783 -0.4368 -10.1770 H 0 0 0 0 0 0 -0.6053 -1.0708 -7.9493 H 0 0 0 0 0 0 -1.9304 0.0088 -8.4013 H 0 0 0 0 0 0 -1.8277 -2.3891 -6.3179 H 0 0 0 0 0 0 -2.7850 -2.5408 -4.0373 H 0 0 0 0 0 0 -2.6945 1.7709 -3.7274 H 0 0 0 0 0 0 -1.7283 1.9084 -6.0017 H 0 0 0 0 0 0 -1.2958 1.6894 -1.1361 H 0 0 0 0 0 0 -0.8310 0.4465 -2.2556 H 0 0 0 0 0 0 -0.3978 -1.1790 -0.4910 H 0 0 0 0 0 0 0.4740 0.2967 -0.1204 H 0 0 0 0 0 0 -0.1984 -1.6729 1.9729 H 0 0 0 0 0 0 0.1822 -0.1039 2.6863 H 0 0 0 0 0 0 -1.8313 -1.9611 3.5652 H 0 0 0 0 0 0 -1.6714 -0.3140 4.1498 H 0 0 0 0 0 0 -3.3881 0.4775 2.7780 H 0 0 0 0 0 0 -3.8975 -1.2047 2.6698 H 0 0 0 0 0 0 -3.4458 1.3484 0.3100 H 0 0 0 0 0 0 -4.4543 -0.0293 -0.0047 H 0 0 0 0 0 0 -1.2316 -0.0479 1.0895 N 0 3 2 0 0 0 -1.2947 0.9327 1.3258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 53 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02763661 > 25_S_53_27_24_26 > 53_S_25_21_22_54 > 97.6084 > 5.68719e-05 > 1 > 25_S_53_27_24_26 > 53_S_25_21_22_54 > 25_S_53_27_24_26 > 53_S_25_21_22_54 > ZINC02763661-986 $$$$ ZINC02763662 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.1549 3.5057 5.1802 C 0 0 0 0 0 0 0.1982 3.0457 3.8378 O 0 0 0 0 0 0 0.1482 3.9801 2.8230 C 0 0 0 0 0 0 0.1067 5.3797 3.0471 C 0 0 0 0 0 0 0.0563 6.2766 1.9646 C 0 0 0 0 0 0 0.0471 5.7873 0.6476 C 0 0 0 0 0 0 0.0886 4.4009 0.4130 C 0 0 0 0 0 0 0.1395 3.4877 1.4967 C 0 0 0 0 0 0 0.1810 2.1176 1.3410 O 0 0 0 0 0 0 0.1372 1.5768 0.0288 C 0 0 0 0 0 0 0.1423 0.0603 0.0638 C 0 0 0 0 0 0 0.9377 -0.6762 -0.8380 C 0 0 0 0 0 0 0.9357 -2.0846 -0.7961 C 0 0 0 0 0 0 0.1423 -2.7688 0.1544 C 0 0 0 0 0 0 -0.6856 -2.0284 1.0250 C 0 0 0 0 0 0 -0.6783 -0.6208 0.9855 C 0 0 0 0 0 0 0.1332 -4.2690 0.2177 C 0 0 0 0 0 0 -0.9370 -4.8707 0.2104 O 0 0 0 0 0 0 1.3206 -4.9198 0.3130 N 0 0 0 0 0 0 2.5437 -4.3214 0.8926 C 0 0 0 0 0 0 2.8836 -4.9597 2.2627 C 0 0 0 0 0 0 3.1647 -7.2326 3.3580 C 0 0 0 0 0 0 2.5656 -8.6241 3.0645 C 0 0 0 0 0 0 1.7801 -8.4775 1.7465 C 0 0 0 0 0 0 1.6168 -6.9668 1.6059 C 0 0 2 0 0 0 0.7953 -6.6579 2.2587 H 0 0 0 0 0 0 1.3724 -6.3903 0.2054 C 0 0 0 0 0 0 0.1774 2.6495 5.8541 H 0 0 0 0 0 0 1.0165 4.1320 5.4151 H 0 0 0 0 0 0 -0.7627 4.0597 5.3831 H 0 0 0 0 0 0 0.1125 5.7938 4.0432 H 0 0 0 0 0 0 0.0239 7.3415 2.1461 H 0 0 0 0 0 0 0.0073 6.4762 -0.1841 H 0 0 0 0 0 0 0.0793 4.0651 -0.6120 H 0 0 0 0 0 0 0.9953 1.9292 -0.5458 H 0 0 0 0 0 0 -0.7707 1.8990 -0.4836 H 0 0 0 0 0 0 1.5495 -0.1602 -1.5646 H 0 0 0 0 0 0 1.5436 -2.6342 -1.5004 H 0 0 0 0 0 0 -1.3282 -2.5371 1.7304 H 0 0 0 0 0 0 -1.3035 -0.0561 1.6639 H 0 0 0 0 0 0 3.3631 -4.4746 0.1885 H 0 0 0 0 0 0 2.4800 -3.2416 1.0302 H 0 0 0 0 0 0 2.1532 -4.6434 3.0106 H 0 0 0 0 0 0 3.8600 -4.6164 2.6088 H 0 0 0 0 0 0 2.6736 -6.7914 4.2280 H 0 0 0 0 0 0 4.2358 -7.2745 3.5631 H 0 0 0 0 0 0 1.9061 -8.9308 3.8788 H 0 0 0 0 0 0 3.3388 -9.3894 2.9750 H 0 0 0 0 0 0 0.8227 -9.0020 1.7658 H 0 0 0 0 0 0 2.3602 -8.8828 0.9152 H 0 0 0 0 0 0 0.4623 -6.8164 -0.2241 H 0 0 0 0 0 0 2.1735 -6.6686 -0.4811 H 0 0 0 0 0 0 2.8751 -6.4363 2.1494 N 0 3 1 0 0 0 3.5905 -6.6819 1.4791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 53 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02763662 > 25_R_53_27_24_26 > 53_R_25_21_22_54 > 98.0649 > 0.000133833 > 1 > 25_R_53_27_24_26 > 53_R_25_21_22_54 > 25_R_53_27_24_26 > 53_R_25_21_22_54 > ZINC02763662-987 $$$$ ZINC02765211 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.1003 2.2709 0.7539 C 0 0 0 0 0 0 -1.4480 1.0228 0.5593 O 0 0 0 0 0 0 -0.1590 1.0259 0.0573 C 0 0 0 0 0 0 0.5218 2.2146 -0.3126 C 0 0 0 0 0 0 1.8180 2.1638 -0.8577 C 0 0 0 0 0 0 2.4538 0.9254 -1.0458 C 0 0 0 0 0 0 1.7935 -0.2612 -0.6820 C 0 0 0 0 0 0 0.4973 -0.2231 -0.1231 C 0 0 0 0 0 0 -0.0969 -1.3930 0.2173 N 0 0 0 0 0 0 -0.7331 -1.6069 1.5140 C 0 0 0 0 0 0 -2.2133 -1.9923 1.3501 C 0 0 0 0 0 0 -1.7330 -2.8543 -0.9065 C 0 0 0 0 0 0 -0.2500 -2.4781 -0.7449 C 0 0 0 0 0 0 -3.7716 -3.6007 0.2627 C 0 0 0 0 0 0 -4.3470 -4.2886 1.5266 C 0 0 0 0 0 0 -5.7344 -4.8880 1.2697 C 0 0 0 0 0 0 -6.2423 -4.7419 0.1623 O 0 0 0 0 0 0 -6.3134 -5.5308 2.2997 N 0 0 0 0 0 0 -7.5787 -6.1804 2.3479 C 0 0 0 0 0 0 -8.1330 -6.4203 3.6248 C 0 0 0 0 0 0 -9.3738 -7.0742 3.7544 C 0 0 0 0 0 0 -10.0688 -7.5026 2.6095 C 0 0 0 0 0 0 -9.5205 -7.2805 1.3341 C 0 0 0 0 0 0 -8.2799 -6.6269 1.1998 C 0 0 0 0 0 0 -11.2594 -8.1311 2.7360 F 0 0 0 0 0 0 -1.5567 2.9012 1.4593 H 0 0 0 0 0 0 -2.2270 2.8072 -0.1877 H 0 0 0 0 0 0 -3.0936 2.0983 1.1679 H 0 0 0 0 0 0 0.0712 3.1882 -0.1969 H 0 0 0 0 0 0 2.3242 3.0780 -1.1354 H 0 0 0 0 0 0 3.4496 0.8863 -1.4644 H 0 0 0 0 0 0 2.3030 -1.2033 -0.8204 H 0 0 0 0 0 0 -0.1911 -2.3963 2.0373 H 0 0 0 0 0 0 -0.6397 -0.7201 2.1443 H 0 0 0 0 0 0 -2.7810 -1.1378 0.9776 H 0 0 0 0 0 0 -2.6207 -2.2333 2.3315 H 0 0 0 0 0 0 -2.2649 -2.0373 -1.3990 H 0 0 0 0 0 0 -1.8122 -3.7220 -1.5637 H 0 0 0 0 0 0 0.1579 -2.1895 -1.7162 H 0 0 0 0 0 0 0.3344 -3.3365 -0.4092 H 0 0 0 0 0 0 -4.4063 -2.7629 -0.0356 H 0 0 0 0 0 0 -3.8114 -4.3152 -0.5629 H 0 0 0 0 0 0 -3.6875 -5.0927 1.8552 H 0 0 0 0 0 0 -4.4396 -3.5812 2.3506 H 0 0 0 0 0 0 -5.8181 -5.5174 3.1771 H 0 0 0 0 0 0 -7.6214 -6.1018 4.5211 H 0 0 0 0 0 0 -9.7995 -7.2515 4.7312 H 0 0 0 0 0 0 -10.0556 -7.6170 0.4581 H 0 0 0 0 0 0 -7.8893 -6.4894 0.2030 H 0 0 0 0 0 0 -2.3662 -3.1368 0.4108 N 0 3 0 0 0 0 -1.8250 -3.8947 0.7994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 50 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02765211 > 45.5628 > 8.11436e-05 > 1 > ZINC02765211-988 $$$$ ZINC02768199 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.4651 -6.9529 -4.6962 C 0 0 0 0 0 0 -1.6228 -5.7679 -4.1962 C 0 0 0 0 0 0 -0.1809 -4.9563 -2.3714 C 0 0 0 0 0 0 0.0456 -4.8295 -0.8477 C 0 0 0 0 0 0 -1.2193 -4.5534 -0.1490 N 0 0 0 0 0 0 -2.2039 -5.6092 -0.3995 C 0 0 0 0 0 0 -2.5460 -5.6118 -1.8971 C 0 0 0 0 0 0 -1.5947 -3.3895 0.4483 C 0 0 0 0 0 0 -2.7131 -3.2421 0.9300 O 0 0 0 0 0 0 -0.6209 -2.3028 0.4106 C 0 0 0 0 0 0 0.3554 -2.2853 1.3453 C 0 0 0 0 0 0 1.4115 -1.3436 1.5674 C 0 0 0 0 0 0 2.4010 -1.2826 2.5093 C 0 0 0 0 0 0 3.1576 -0.1109 2.2300 C 0 0 0 0 0 0 2.5758 0.4626 1.1363 C 0 0 0 0 0 0 1.5115 -0.2766 0.7204 O 0 0 0 0 0 0 -0.7412 -1.2590 -0.5227 N 0 0 0 0 0 0 -1.4117 -1.2395 -1.6886 C 0 0 0 0 0 0 -1.9188 -2.2322 -2.2196 O 0 0 0 0 0 0 -1.3821 0.0796 -2.4036 C 0 0 0 0 0 0 -1.4152 1.2993 -1.6853 C 0 0 0 0 0 0 -1.3962 2.5298 -2.3709 C 0 0 0 0 0 0 -1.3536 2.5531 -3.7775 C 0 0 0 0 0 0 -1.3382 1.3457 -4.5004 C 0 0 0 0 0 0 -1.3577 0.1144 -3.8160 C 0 0 0 0 0 0 -2.5696 -6.9110 -5.7818 H 0 0 0 0 0 0 -2.0040 -7.9118 -4.4560 H 0 0 0 0 0 0 -3.4760 -6.9485 -4.2876 H 0 0 0 0 0 0 -2.1133 -4.8228 -4.4403 H 0 0 0 0 0 0 -0.6812 -5.7721 -4.7488 H 0 0 0 0 0 0 -0.3221 -3.9672 -2.8032 H 0 0 0 0 0 0 0.7264 -5.3461 -2.8359 H 0 0 0 0 0 0 0.8234 -4.0895 -0.6594 H 0 0 0 0 0 0 0.4500 -5.7637 -0.4547 H 0 0 0 0 0 0 -1.7936 -6.5720 -0.0915 H 0 0 0 0 0 0 -3.1189 -5.4909 0.1857 H 0 0 0 0 0 0 -3.0198 -4.6648 -2.1650 H 0 0 0 0 0 0 -3.2843 -6.3912 -2.0872 H 0 0 0 0 0 0 0.3655 -3.0985 2.0597 H 0 0 0 0 0 0 2.5627 -1.9909 3.3095 H 0 0 0 0 0 0 4.0174 0.2682 2.7647 H 0 0 0 0 0 0 2.7821 1.3532 0.5585 H 0 0 0 0 0 0 -0.2411 -0.4131 -0.2852 H 0 0 0 0 0 0 -1.4699 1.3087 -0.6058 H 0 0 0 0 0 0 -1.4231 3.4589 -1.8187 H 0 0 0 0 0 0 -1.3433 3.4982 -4.3023 H 0 0 0 0 0 0 -1.3171 1.3666 -5.5808 H 0 0 0 0 0 0 -1.3546 -0.8058 -4.3821 H 0 0 0 0 0 0 -1.3344 -5.8301 -2.7381 N 0 3 0 0 0 0 -1.0300 -6.7737 -2.5440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02768199 > 43.5475 > 6.16213e-05 > 1 > ZINC02768199-989 $$$$ ZINC02768600 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.0233 -2.7763 -3.9342 C 0 0 0 0 0 0 0.4774 -2.3647 -2.0629 C 0 0 0 0 0 0 0.4027 -2.1506 -0.5409 C 0 0 0 0 0 0 0.8967 -0.7749 -0.0517 C 0 0 0 0 0 0 2.3563 -0.6599 -0.1929 N 0 0 0 0 0 0 2.7983 -0.0419 -1.4598 C 0 0 0 0 0 0 2.1241 -0.6248 -2.7253 C 0 0 0 0 0 0 3.1677 -1.1902 0.7672 C 0 0 0 0 0 0 2.7153 -1.8211 1.7174 O 0 0 0 0 0 0 4.6061 -1.0240 0.5667 C 0 0 0 0 0 0 5.1588 0.1724 0.8722 C 0 0 0 0 0 0 6.5017 0.6705 0.7818 C 0 0 0 0 0 0 6.9954 1.7584 1.4564 C 0 0 0 0 0 0 8.3725 2.0089 1.1851 C 0 0 0 0 0 0 8.9149 1.1050 0.3103 C 0 0 0 0 0 0 7.7439 -0.0782 -0.1970 S 0 0 0 0 0 0 5.3814 -2.1170 0.1467 N 0 0 0 0 0 0 5.0193 -3.0973 -0.6994 C 0 0 0 0 0 0 3.9467 -3.1210 -1.3164 O 0 0 0 0 0 0 6.0103 -4.2107 -0.8584 C 0 0 0 0 0 0 7.4017 -3.9542 -0.8913 C 0 0 0 0 0 0 8.3160 -5.0126 -1.0597 C 0 0 0 0 0 0 7.8488 -6.3323 -1.2043 C 0 0 0 0 0 0 6.4662 -6.5945 -1.1865 C 0 0 0 0 0 0 5.5508 -5.5368 -1.0195 C 0 0 0 0 0 0 1.3321 -2.4110 -4.6954 H 0 0 0 0 0 0 3.0423 -2.6314 -4.2969 H 0 0 0 0 0 0 1.8769 -3.8524 -3.8267 H 0 0 0 0 0 0 0.2082 -3.4048 -2.2565 H 0 0 0 0 0 0 -0.2817 -1.7647 -2.5680 H 0 0 0 0 0 0 -0.6342 -2.2797 -0.2258 H 0 0 0 0 0 0 0.9528 -2.9438 -0.0303 H 0 0 0 0 0 0 0.3875 0.0310 -0.5822 H 0 0 0 0 0 0 0.6126 -0.6386 0.9950 H 0 0 0 0 0 0 2.6170 1.0329 -1.4052 H 0 0 0 0 0 0 3.8731 -0.1337 -1.6136 H 0 0 0 0 0 0 1.2114 -0.0705 -2.9509 H 0 0 0 0 0 0 2.7878 -0.4251 -3.5689 H 0 0 0 0 0 0 4.4752 0.9267 1.2419 H 0 0 0 0 0 0 6.4273 2.3804 2.1339 H 0 0 0 0 0 0 8.9098 2.8305 1.6389 H 0 0 0 0 0 0 9.9305 1.0615 -0.0603 H 0 0 0 0 0 0 6.3066 -2.1781 0.5453 H 0 0 0 0 0 0 7.7873 -2.9500 -0.7992 H 0 0 0 0 0 0 9.3787 -4.8144 -1.0811 H 0 0 0 0 0 0 8.5515 -7.1441 -1.3314 H 0 0 0 0 0 0 6.1097 -7.6088 -1.2990 H 0 0 0 0 0 0 4.4916 -5.7512 -1.0047 H 0 0 0 0 0 0 1.8210 -2.0829 -2.6392 N 0 3 2 0 0 0 2.5235 -2.4990 -2.0208 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02768600 > 49_R_7_2_1_50 > 40.9921 > 0.000118004 > 1 > 49_R_7_2_1_50 > 49_R_7_2_1_50 > ZINC02768600-990 $$$$ ZINC02773872 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -9.2181 -0.3400 0.0550 C 0 0 0 0 0 0 -7.8155 0.2311 0.0201 C 0 0 0 0 0 0 -7.5277 1.3501 -0.7849 C 0 0 0 0 0 0 -6.2255 1.8862 -0.8085 C 0 0 0 0 0 0 -5.1870 1.3205 -0.0335 C 0 0 0 0 0 0 -5.4935 0.1991 0.7718 C 0 0 0 0 0 0 -6.7941 -0.3422 0.8021 C 0 0 0 0 0 0 -3.8180 1.8778 -0.0728 C 0 0 0 0 0 0 -2.6770 1.0636 0.0140 C 0 0 0 0 0 0 -1.3947 1.6506 -0.0414 C 0 0 0 0 0 0 -1.3013 3.0637 -0.1746 C 0 0 0 0 0 0 -0.0647 3.7599 -0.2218 C 0 0 0 0 0 0 -0.0318 5.1607 -0.3488 C 0 0 0 0 0 0 -1.2314 5.8858 -0.4279 C 0 0 0 0 0 0 -2.4582 5.2015 -0.3770 C 0 0 0 0 0 0 -2.5147 3.8009 -0.2505 C 0 0 0 0 0 0 -3.7230 3.2119 -0.2003 N 0 0 0 0 0 0 -0.1981 0.7469 0.0203 C 0 0 0 0 0 0 0.7676 0.8602 -0.7328 O 0 0 0 0 0 0 -0.2642 -0.2031 0.9627 N 0 0 0 0 0 0 0.8092 -1.1440 1.2653 C 0 0 0 0 0 0 0.9844 -2.2019 0.1545 C 0 0 0 0 0 0 2.2326 -3.0805 0.3610 C 0 0 0 0 0 0 3.0011 -3.3709 -1.9839 C 0 0 0 0 0 0 3.3005 -5.1840 -0.3581 C 0 0 0 0 0 0 -9.7130 -0.2147 -0.9087 H 0 0 0 0 0 0 -9.2028 -1.4050 0.2884 H 0 0 0 0 0 0 -9.8126 0.1696 0.8138 H 0 0 0 0 0 0 -8.3028 1.8067 -1.3840 H 0 0 0 0 0 0 -6.0173 2.7470 -1.4280 H 0 0 0 0 0 0 -4.7283 -0.2435 1.3900 H 0 0 0 0 0 0 -7.0069 -1.1929 1.4334 H 0 0 0 0 0 0 -2.7986 -0.0073 0.0716 H 0 0 0 0 0 0 0.8810 3.2436 -0.1656 H 0 0 0 0 0 0 0.9159 5.6818 -0.3878 H 0 0 0 0 0 0 -1.2131 6.9623 -0.5261 H 0 0 0 0 0 0 -3.3845 5.7526 -0.4341 H 0 0 0 0 0 0 -1.0805 -0.1706 1.5576 H 0 0 0 0 0 0 1.7340 -0.5790 1.4034 H 0 0 0 0 0 0 0.5945 -1.6239 2.2211 H 0 0 0 0 0 0 0.0887 -2.8229 0.1033 H 0 0 0 0 0 0 1.0537 -1.6924 -0.8057 H 0 0 0 0 0 0 3.1185 -2.4576 0.5025 H 0 0 0 0 0 0 2.1013 -3.6372 1.2911 H 0 0 0 0 0 0 3.9683 -2.9035 -1.7900 H 0 0 0 0 0 0 3.1377 -4.0957 -2.7884 H 0 0 0 0 0 0 2.3292 -2.6016 -2.3653 H 0 0 0 0 0 0 2.8506 -5.7224 0.4778 H 0 0 0 0 0 0 3.4104 -5.8958 -1.1782 H 0 0 0 0 0 0 4.2991 -4.8633 -0.0551 H 0 0 0 0 0 0 2.4637 -4.0281 -0.7641 N 0 3 0 0 0 0 1.5613 -4.4120 -1.0139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 51 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02773872 > -3.37711 > 4.84614e-05 > 1 > ZINC02773872-991 $$$$ ZINC02781084 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.6509 2.6624 -6.0134 C 0 0 0 0 0 0 -3.4603 1.7456 -6.3178 C 0 0 0 0 0 0 -2.3877 1.9299 -5.3554 N 0 0 0 0 0 0 -2.0830 1.2028 -4.2189 C 0 0 0 0 0 0 -0.9857 1.7975 -3.6478 C 0 0 0 0 0 0 -0.6719 2.8614 -4.5429 C 0 0 0 0 0 0 -1.5339 2.9549 -5.5307 N 0 0 0 0 0 0 -0.2433 1.4334 -2.3917 C 0 0 0 0 0 0 -0.4433 1.3578 0.0704 C 0 0 0 0 0 0 -1.1186 1.9531 1.3249 C 0 0 0 0 0 0 -0.9570 3.4143 1.3247 N 0 0 0 0 0 0 -1.5496 4.0281 0.1306 C 0 0 0 0 0 0 -0.8602 3.4907 -1.1339 C 0 0 0 0 0 0 -0.0442 4.0931 2.0648 C 0 0 0 0 0 0 0.4696 5.1238 1.6365 O 0 0 0 0 0 0 0.2219 3.5374 3.3814 C 0 0 0 0 0 0 1.3107 3.9116 4.0782 C 0 0 0 0 0 0 1.7011 3.4577 5.3722 C 0 0 0 0 0 0 2.7419 3.7867 6.1954 C 0 0 0 0 0 0 2.5951 2.9946 7.3679 C 0 0 0 0 0 0 1.4735 2.2399 7.1752 C 0 0 0 0 0 0 0.9175 2.5093 5.9620 O 0 0 0 0 0 0 -2.8877 0.0126 -3.8029 C 0 0 0 0 0 0 -5.0697 2.4590 -5.0282 H 0 0 0 0 0 0 -4.3521 3.7111 -6.0426 H 0 0 0 0 0 0 -5.4438 2.5255 -6.7491 H 0 0 0 0 0 0 -3.0723 1.9559 -7.3161 H 0 0 0 0 0 0 -3.7712 0.7010 -6.3218 H 0 0 0 0 0 0 0.1318 3.5828 -4.4910 H 0 0 0 0 0 0 0.7928 1.7757 -2.4318 H 0 0 0 0 0 0 -0.1883 0.3472 -2.2993 H 0 0 0 0 0 0 -0.6348 0.2839 0.0312 H 0 0 0 0 0 0 0.6393 1.4772 0.1545 H 0 0 0 0 0 0 -2.1842 1.7177 1.3365 H 0 0 0 0 0 0 -0.7046 1.4617 2.2055 H 0 0 0 0 0 0 -1.4927 5.1195 0.1546 H 0 0 0 0 0 0 -2.6172 3.8032 0.1094 H 0 0 0 0 0 0 0.1783 3.8286 -1.1547 H 0 0 0 0 0 0 -1.3464 3.9235 -2.0095 H 0 0 0 0 0 0 -0.4585 2.8329 3.8354 H 0 0 0 0 0 0 1.9859 4.6335 3.6374 H 0 0 0 0 0 0 3.5141 4.5123 5.9838 H 0 0 0 0 0 0 3.2278 2.9816 8.2442 H 0 0 0 0 0 0 0.9560 1.5009 7.7707 H 0 0 0 0 0 0 -3.9455 0.2670 -3.7240 H 0 0 0 0 0 0 -2.7942 -0.7885 -4.5375 H 0 0 0 0 0 0 -2.5641 -0.3820 -2.8411 H 0 0 0 0 0 0 -0.9091 2.0017 -1.1901 N 0 3 0 0 0 0 -1.8868 1.7650 -1.2840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02781084 > 33.093 > 6.08827e-05 > 1 > ZINC02781084-992 $$$$ ZINC02789521 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.6165 8.0736 -3.5512 C 0 0 0 0 0 0 -1.4487 7.3350 -2.5219 C 0 0 0 0 0 0 -2.1699 8.0608 -1.5529 C 0 0 0 0 0 0 -2.9622 7.3839 -0.6072 C 0 0 0 0 0 0 -3.0329 5.9785 -0.6227 C 0 0 0 0 0 0 -2.3056 5.2452 -1.5852 C 0 0 0 0 0 0 -1.5195 5.9274 -2.5394 C 0 0 0 0 0 0 -2.3566 3.7303 -1.5900 C 0 0 0 0 0 0 -0.9685 1.7154 -1.2899 C 0 0 0 0 0 0 0.3676 1.1914 -0.7373 C 0 0 0 0 0 0 0.4024 1.3948 0.7178 N 0 0 0 0 0 0 0.2589 2.8128 1.0932 C 0 0 0 0 0 0 -1.0282 3.4206 0.4872 C 0 0 0 0 0 0 -0.4538 0.2301 1.6747 S 0 0 0 0 0 0 -1.8116 0.7728 1.8245 O 0 0 0 0 0 0 -0.2563 -1.0698 1.0222 O 0 0 0 0 0 0 0.4112 0.2483 3.2594 C 0 0 0 0 0 0 -0.3018 0.7196 4.3821 C 0 0 0 0 0 0 0.3217 0.7904 5.6442 C 0 0 0 0 0 0 1.6659 0.3923 5.7783 C 0 0 0 0 0 0 2.3803 -0.0818 4.6617 C 0 0 0 0 0 0 1.7644 -0.1605 3.3932 C 0 0 0 0 0 0 2.5716 -0.6994 2.2233 C 0 0 0 0 0 0 -0.4455 1.2873 6.8531 C 0 0 0 0 0 0 -1.2383 8.3669 -4.3978 H 0 0 0 0 0 0 -0.1806 8.9769 -3.1223 H 0 0 0 0 0 0 0.1993 7.4538 -3.9241 H 0 0 0 0 0 0 -2.1287 9.1417 -1.5383 H 0 0 0 0 0 0 -3.5223 7.9494 0.1252 H 0 0 0 0 0 0 -3.6545 5.4786 0.1077 H 0 0 0 0 0 0 -0.9750 5.3837 -3.2989 H 0 0 0 0 0 0 -2.4511 3.4023 -2.6270 H 0 0 0 0 0 0 -3.2492 3.3736 -1.0715 H 0 0 0 0 0 0 -0.9900 1.5638 -2.3705 H 0 0 0 0 0 0 -1.8031 1.1423 -0.8798 H 0 0 0 0 0 0 0.4953 0.1336 -0.9758 H 0 0 0 0 0 0 1.2140 1.7039 -1.1970 H 0 0 0 0 0 0 1.1387 3.3608 0.7517 H 0 0 0 0 0 0 0.2478 2.9075 2.1811 H 0 0 0 0 0 0 -1.0153 4.4953 0.6741 H 0 0 0 0 0 0 -1.9178 3.0468 0.9939 H 0 0 0 0 0 0 -1.3337 1.0196 4.2719 H 0 0 0 0 0 0 2.1541 0.4394 6.7424 H 0 0 0 0 0 0 3.4073 -0.3935 4.7917 H 0 0 0 0 0 0 2.6104 0.0176 1.4047 H 0 0 0 0 0 0 3.5991 -0.9161 2.5172 H 0 0 0 0 0 0 2.1367 -1.6288 1.8543 H 0 0 0 0 0 0 -0.2230 2.3384 7.0385 H 0 0 0 0 0 0 -1.5217 1.1836 6.7099 H 0 0 0 0 0 0 -0.1723 0.7186 7.7429 H 0 0 0 0 0 0 -1.1325 3.1594 -0.9768 N 0 3 0 0 0 0 -0.3565 3.6411 -1.4062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02789521 > 9.22468 > 0.000100862 > 1 > ZINC02789521-993 $$$$ ZINC02792973 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.6002 -1.9675 -4.1706 C 0 0 0 0 0 0 4.8564 -0.8173 -3.4763 C 0 0 0 0 0 0 3.8713 -0.1485 -4.4511 C 0 0 0 0 0 0 4.1584 -1.3173 -2.1922 C 0 0 0 0 0 0 3.4987 -0.2279 -1.3652 C 0 0 0 0 0 0 2.2829 -0.2409 -0.8063 C 0 0 0 0 0 0 2.1585 1.0928 -0.1541 C 0 0 2 0 0 0 2.5618 0.9379 0.8492 H 0 0 0 0 0 0 0.8855 1.8600 0.0697 C 0 0 0 0 0 0 -0.3841 1.2550 0.1435 C 0 0 0 0 0 0 -1.5132 2.0535 0.4113 C 0 0 0 0 0 0 -1.3667 3.4419 0.6089 C 0 0 0 0 0 0 -0.0923 4.0409 0.5377 C 0 0 0 0 0 0 1.0475 3.2582 0.2704 C 0 0 0 0 0 0 2.2909 3.8838 0.1660 O 0 0 0 0 0 0 3.4359 3.0877 -0.0886 C 0 0 1 0 0 0 3.8120 2.6895 0.8557 H 0 0 0 0 0 0 3.0532 1.9404 -0.9070 N 0 0 1 0 0 0 4.0887 1.0256 -1.2293 N 0 0 0 0 0 0 4.4597 3.9710 -0.7764 C 0 0 0 0 0 0 4.1084 4.6994 -1.9319 C 0 0 0 0 0 0 5.0620 5.5044 -2.5855 C 0 0 0 0 0 0 6.3864 5.5913 -2.0972 C 0 0 0 0 0 0 6.7343 4.8526 -0.9420 C 0 0 0 0 0 0 5.7801 4.0474 -0.2883 C 0 0 0 0 0 0 7.3880 6.4346 -2.7819 N 0 3 0 0 0 0 8.5250 6.4723 -2.3216 O 0 0 0 0 0 0 7.0387 7.0548 -3.7814 O 0 5 0 0 0 0 4.9128 -2.7530 -4.4868 H 0 0 0 0 0 0 6.1319 -1.6168 -5.0559 H 0 0 0 0 0 0 6.3373 -2.4197 -3.5062 H 0 0 0 0 0 0 5.6089 -0.0788 -3.1974 H 0 0 0 0 0 0 3.0927 -0.8437 -4.7666 H 0 0 0 0 0 0 3.3778 0.7133 -4.0006 H 0 0 0 0 0 0 4.3819 0.2049 -5.3474 H 0 0 0 0 0 0 4.8735 -1.8329 -1.5498 H 0 0 0 0 0 0 3.4006 -2.0567 -2.4563 H 0 0 0 0 0 0 1.5568 -1.0390 -0.7701 H 0 0 0 0 0 0 -0.4949 0.1903 0.0013 H 0 0 0 0 0 0 -2.4929 1.6013 0.4678 H 0 0 0 0 0 0 -2.2348 4.0515 0.8125 H 0 0 0 0 0 0 0.0128 5.1063 0.6808 H 0 0 0 0 0 0 4.8069 1.3130 -1.8818 H 0 0 0 0 0 0 3.0982 4.6375 -2.3131 H 0 0 0 0 0 0 4.7723 6.0582 -3.4670 H 0 0 0 0 0 0 7.7412 4.9034 -0.5526 H 0 0 0 0 0 0 6.0656 3.4884 0.5914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02792973 > 7_R_18_9_6_8 > 16_R_15_18_20_17 > 18_S_19_16_7 > 61.6485 > 7.16175e-05 > 1 > 7_R_18_9_6_8 > 16_R_15_18_20_17 > 18_S_19_16_7 > 7_R_18_9_6_8 > 16_R_15_18_20_17 > 18_S_19_16_7 > ZINC02792973-994 $$$$ ZINC02805900 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.9590 6.4039 -3.5344 C 0 0 0 0 0 0 -5.7400 4.9633 -4.0083 C 0 0 0 0 0 0 -4.7026 4.2412 -3.1700 C 0 0 0 0 0 0 -5.0922 3.5278 -2.0201 C 0 0 0 0 0 0 -4.1304 2.8574 -1.2413 C 0 0 0 0 0 0 -2.7599 2.8928 -1.5994 C 0 0 0 0 0 0 -2.3788 3.6152 -2.7570 C 0 0 0 0 0 0 -3.3431 4.2833 -3.5345 C 0 0 0 0 0 0 -1.7812 2.2173 -0.8012 N 0 0 0 0 0 0 -0.7652 1.4812 -1.2836 C 0 0 0 0 0 0 -0.4972 1.2544 -2.4575 O 0 0 0 0 0 0 0.1080 0.9408 -0.1574 C 0 0 0 0 0 0 -0.6202 1.4087 1.1097 C 0 0 2 0 0 0 -1.0375 0.5545 1.6465 H 0 0 0 0 0 0 -1.7445 2.2548 0.5385 C 0 0 0 0 0 0 -2.3838 2.9867 1.2898 O 0 0 0 0 0 0 -0.1700 2.1929 3.4353 C 0 0 0 0 0 0 0.6227 3.2344 4.1916 C 0 0 0 0 0 0 1.8631 2.9047 4.7783 C 0 0 0 0 0 0 2.6095 3.8885 5.4565 C 0 0 0 0 0 0 2.1247 5.2157 5.5560 C 0 0 0 0 0 0 0.8840 5.5319 4.9698 C 0 0 0 0 0 0 0.1324 4.5529 4.2937 C 0 0 0 0 0 0 2.7869 6.2395 6.1936 O 0 0 0 0 0 0 4.0044 5.9441 6.8639 C 0 0 0 0 0 0 -6.7070 6.9061 -4.1484 H 0 0 0 0 0 0 -6.3046 6.4304 -2.5007 H 0 0 0 0 0 0 -5.0368 6.9825 -3.5941 H 0 0 0 0 0 0 -5.4267 4.9593 -5.0533 H 0 0 0 0 0 0 -6.6811 4.4128 -3.9720 H 0 0 0 0 0 0 -6.1337 3.4934 -1.7329 H 0 0 0 0 0 0 -4.4682 2.3185 -0.3680 H 0 0 0 0 0 0 -1.3462 3.6663 -3.0717 H 0 0 0 0 0 0 -3.0359 4.8283 -4.4160 H 0 0 0 0 0 0 0.1552 -0.1473 -0.2267 H 0 0 0 0 0 0 1.1187 1.3382 -0.2580 H 0 0 0 0 0 0 -1.2366 2.3646 3.5950 H 0 0 0 0 0 0 0.0558 1.1966 3.8200 H 0 0 0 0 0 0 2.2576 1.8991 4.7299 H 0 0 0 0 0 0 3.5530 3.6035 5.8990 H 0 0 0 0 0 0 0.5060 6.5421 5.0518 H 0 0 0 0 0 0 -0.8225 4.8336 3.8690 H 0 0 0 0 0 0 3.8596 5.1961 7.6447 H 0 0 0 0 0 0 4.7696 5.5981 6.1679 H 0 0 0 0 0 0 4.3803 6.8489 7.3418 H 0 0 0 0 0 0 0.1773 2.2868 2.0030 N 0 3 0 0 0 0 -0.0126 3.2472 1.7390 H 0 0 0 0 0 0 1.1665 2.1093 1.9131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 46 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC02805900 > 13_R_46_15_12_14 > 14.8385 > 9.34656e-05 > 1 > 13_R_46_15_12_14 > 13_R_46_15_12_14 > ZINC02805900-995 $$$$ ZINC02805901 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.1070 6.2960 -0.9530 C 0 0 0 0 0 0 0.0139 5.7528 -0.0268 C 0 0 0 0 0 0 0.0043 4.2366 0.0111 C 0 0 0 0 0 0 0.7844 3.5473 0.9596 C 0 0 0 0 0 0 0.7816 2.1404 0.9926 C 0 0 0 0 0 0 -0.0013 1.3992 0.0742 C 0 0 0 0 0 0 -0.7787 2.1018 -0.8793 C 0 0 0 0 0 0 -0.7752 3.5091 -0.9089 C 0 0 0 0 0 0 -0.0016 -0.0315 0.1131 N 0 0 0 0 0 0 1.1028 -0.7929 0.1915 C 0 0 0 0 0 0 2.2687 -0.4166 0.2069 O 0 0 0 0 0 0 0.7517 -2.2757 0.2074 C 0 0 0 0 0 0 -0.7828 -2.2737 0.2194 C 0 0 1 0 0 0 -1.1547 -2.6417 1.1776 H 0 0 0 0 0 0 -1.1036 -0.7952 0.0803 C 0 0 0 0 0 0 -2.2535 -0.4557 -0.1883 O 0 0 0 0 0 0 -2.7399 -3.5674 -0.6287 C 0 0 0 0 0 0 -3.3227 -4.1073 -1.9147 C 0 0 0 0 0 0 -4.1158 -3.2773 -2.7352 C 0 0 0 0 0 0 -4.6356 -3.7687 -3.9487 C 0 0 0 0 0 0 -4.3679 -5.0981 -4.3577 C 0 0 0 0 0 0 -3.5784 -5.9184 -3.5289 C 0 0 0 0 0 0 -3.0584 -5.4339 -2.3140 C 0 0 0 0 0 0 -4.8291 -5.6599 -5.5260 O 0 0 0 0 0 0 -5.6904 -4.8894 -6.3527 C 0 0 0 0 0 0 2.0960 5.9742 -0.6255 H 0 0 0 0 0 0 0.9647 5.9490 -1.9768 H 0 0 0 0 0 0 1.0998 7.3861 -0.9670 H 0 0 0 0 0 0 -0.9628 6.1130 -0.3530 H 0 0 0 0 0 0 0.1579 6.1386 0.9835 H 0 0 0 0 0 0 1.3931 4.0977 1.6631 H 0 0 0 0 0 0 1.3960 1.6442 1.7307 H 0 0 0 0 0 0 -1.3874 1.5797 -1.6025 H 0 0 0 0 0 0 -1.3710 4.0324 -1.6434 H 0 0 0 0 0 0 1.1700 -2.7376 1.1033 H 0 0 0 0 0 0 1.1856 -2.7611 -0.6676 H 0 0 0 0 0 0 -2.6440 -4.3703 0.1047 H 0 0 0 0 0 0 -3.4206 -2.8260 -0.2051 H 0 0 0 0 0 0 -4.3465 -2.2603 -2.4463 H 0 0 0 0 0 0 -5.2428 -3.1089 -4.5514 H 0 0 0 0 0 0 -3.3804 -6.9369 -3.8344 H 0 0 0 0 0 0 -2.4685 -6.1017 -1.7015 H 0 0 0 0 0 0 -5.9897 -5.4858 -7.2147 H 0 0 0 0 0 0 -6.5987 -4.5989 -5.8229 H 0 0 0 0 0 0 -5.1894 -3.9966 -6.7291 H 0 0 0 0 0 0 -1.4198 -2.9746 -0.9240 N 0 3 0 0 0 0 -0.8281 -3.7075 -1.2861 H 0 0 0 0 0 0 -1.5834 -2.2904 -1.6535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 46 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC02805901 > 13_S_46_15_12_14 > 15.107 > 0.000100692 > 1 > 13_S_46_15_12_14 > 13_S_46_15_12_14 > ZINC02805901-996 $$$$ ZINC02807207 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 10.0776 -6.2249 1.4738 C 0 0 0 0 0 0 9.6280 -4.9381 0.7713 C 0 0 0 0 0 0 8.1030 -4.8042 0.6988 C 0 0 0 0 0 0 7.7929 -3.5875 0.0350 O 0 0 0 0 0 0 6.4683 -3.2681 -0.1641 C 0 0 0 0 0 0 6.2006 -2.0759 -0.8616 C 0 0 0 0 0 0 4.8788 -1.6658 -1.1152 C 0 0 0 0 0 0 3.7848 -2.4457 -0.6688 C 0 0 0 0 0 0 4.0541 -3.6451 0.0344 C 0 0 0 0 0 0 5.3787 -4.0529 0.2832 C 0 0 0 0 0 0 2.4382 -2.0253 -0.9210 N 0 0 0 0 0 0 1.4371 -2.8316 -1.3143 C 0 0 0 0 0 0 1.4873 -4.0382 -1.5213 O 0 0 0 0 0 0 0.1300 -2.0607 -1.4574 C 0 0 0 0 0 0 0.5427 -0.6103 -1.1724 C 0 0 2 0 0 0 0.4680 -0.0087 -2.0803 H 0 0 0 0 0 0 2.0015 -0.7652 -0.7793 C 0 0 0 0 0 0 2.5800 0.1760 -0.2427 O 0 0 0 0 0 0 -0.3149 1.4928 -0.1382 C 0 0 0 0 0 0 -0.9358 2.0111 1.1389 C 0 0 0 0 0 0 -2.3450 2.1678 1.2376 C 0 0 0 0 0 0 -2.9349 2.6274 2.4375 C 0 0 0 0 0 0 -2.0862 2.9201 3.5161 C 0 0 0 0 0 0 -0.7191 2.7726 3.4212 C 0 0 0 0 0 0 -0.1042 2.3202 2.2438 C 0 0 0 0 0 0 -0.1406 3.1207 4.5963 O 0 0 0 0 0 0 -1.1927 3.5181 5.4412 C 0 0 0 0 0 0 -2.4096 3.3675 4.7541 O 0 0 0 0 0 0 9.7116 -6.2639 2.5002 H 0 0 0 0 0 0 9.7103 -7.1092 0.9520 H 0 0 0 0 0 0 11.1656 -6.2889 1.5076 H 0 0 0 0 0 0 10.0413 -4.9127 -0.2377 H 0 0 0 0 0 0 10.0425 -4.0756 1.2944 H 0 0 0 0 0 0 7.6838 -4.8026 1.7063 H 0 0 0 0 0 0 7.6831 -5.6508 0.1531 H 0 0 0 0 0 0 7.0268 -1.4714 -1.2076 H 0 0 0 0 0 0 4.7284 -0.7441 -1.6583 H 0 0 0 0 0 0 3.2531 -4.2771 0.3906 H 0 0 0 0 0 0 5.5338 -4.9769 0.8191 H 0 0 0 0 0 0 -0.6044 -2.4566 -0.7550 H 0 0 0 0 0 0 -0.2560 -2.1871 -2.4703 H 0 0 0 0 0 0 0.6482 1.9826 -0.2967 H 0 0 0 0 0 0 -0.9473 1.7464 -0.9912 H 0 0 0 0 0 0 -2.9923 1.9517 0.3987 H 0 0 0 0 0 0 -4.0041 2.7591 2.5304 H 0 0 0 0 0 0 0.9729 2.2285 2.2058 H 0 0 0 0 0 0 -1.0606 4.5632 5.7262 H 0 0 0 0 0 0 -1.1987 2.9017 6.3414 H 0 0 0 0 0 0 -0.1566 0.0281 -0.0282 N 0 3 0 0 0 0 0.4067 -0.1254 0.8007 H 0 0 0 0 0 0 -1.0724 -0.3707 0.1152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 49 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC02807207 > 15_R_49_17_14_16 > 27.3558 > 8.98772e-05 > 1 > 15_R_49_17_14_16 > 15_R_49_17_14_16 > ZINC02807207-997 $$$$ ZINC02807208 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.7455 -0.8163 -0.9184 C 0 0 0 0 0 0 0.0336 -0.1104 0.1979 C 0 0 0 0 0 0 -0.8404 0.2223 1.4121 C 0 0 0 0 0 0 -0.0292 0.8695 2.3815 O 0 0 0 0 0 0 -0.6078 1.2576 3.5693 C 0 0 0 0 0 0 -1.9717 1.0667 3.8963 C 0 0 0 0 0 0 -2.4766 1.4980 5.1382 C 0 0 0 0 0 0 -1.6321 2.1320 6.0816 C 0 0 0 0 0 0 -0.2691 2.3186 5.7505 C 0 0 0 0 0 0 0.2309 1.8849 4.5089 C 0 0 0 0 0 0 -2.1389 2.5789 7.3439 N 0 0 0 0 0 0 -1.5446 2.3534 8.5278 C 0 0 0 0 0 0 -0.5235 1.7099 8.7380 O 0 0 0 0 0 0 -2.3418 2.9665 9.6727 C 0 0 0 0 0 0 -3.4874 3.6922 8.9544 C 0 0 1 0 0 0 -3.3727 4.7732 9.0553 H 0 0 0 0 0 0 -3.2655 3.2882 7.5063 C 0 0 0 0 0 0 -4.1535 3.4971 6.6837 O 0 0 0 0 0 0 -5.8969 4.2828 9.2235 C 0 0 0 0 0 0 -7.2387 3.6523 9.5187 C 0 0 0 0 0 0 -7.7700 3.6832 10.8366 C 0 0 0 0 0 0 -9.0120 3.0725 11.1254 C 0 0 0 0 0 0 -9.6936 2.4414 10.0736 C 0 0 0 0 0 0 -9.1821 2.4137 8.7940 C 0 0 0 0 0 0 -7.9533 3.0121 8.4760 C 0 0 0 0 0 0 -10.0329 1.7458 7.9774 O 0 0 0 0 0 0 -11.1217 1.3659 8.7829 C 0 0 0 0 0 0 -10.8836 1.7929 10.1007 O 0 0 0 0 0 0 -0.0950 -1.0380 -1.7650 H 0 0 0 0 0 0 -1.1683 -1.7592 -0.5703 H 0 0 0 0 0 0 -1.5637 -0.1949 -1.2837 H 0 0 0 0 0 0 0.8660 -0.7405 0.5135 H 0 0 0 0 0 0 0.4749 0.8075 -0.1923 H 0 0 0 0 0 0 -1.6610 0.8747 1.1093 H 0 0 0 0 0 0 -1.2642 -0.6947 1.8249 H 0 0 0 0 0 0 -2.6522 0.5899 3.2074 H 0 0 0 0 0 0 -3.5229 1.3307 5.3462 H 0 0 0 0 0 0 0.4156 2.7912 6.4406 H 0 0 0 0 0 0 1.2746 2.0314 4.2702 H 0 0 0 0 0 0 -1.7043 3.6542 10.2309 H 0 0 0 0 0 0 -2.6739 2.1767 10.3475 H 0 0 0 0 0 0 -5.7050 5.0996 9.9219 H 0 0 0 0 0 0 -5.9147 4.7164 8.2213 H 0 0 0 0 0 0 -7.2451 4.1816 11.6402 H 0 0 0 0 0 0 -9.4358 3.0906 12.1200 H 0 0 0 0 0 0 -7.5915 2.9788 7.4572 H 0 0 0 0 0 0 -11.2382 0.2812 8.7622 H 0 0 0 0 0 0 -12.0359 1.8293 8.4080 H 0 0 0 0 0 0 -4.8506 3.2461 9.3390 N 0 3 0 0 0 0 -4.8702 2.8942 10.2846 H 0 0 0 0 0 0 -5.1247 2.5056 8.7036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 49 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC02807208 > 15_S_49_17_14_16 > 27.96 > 6.30996e-05 > 1 > 15_S_49_17_14_16 > 15_S_49_17_14_16 > ZINC02807208-998 $$$$ ZINC02814041 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.9928 0.8122 -2.2404 C 0 0 0 0 0 0 -1.1232 1.5418 -0.8843 C 0 0 0 0 0 0 -1.0010 3.0750 -1.0582 C 0 0 0 0 0 0 0.4452 3.5431 -1.2978 C 0 0 0 0 0 0 1.3150 3.0745 -0.1223 C 0 0 0 0 0 0 1.2729 1.5394 0.0901 C 0 0 0 0 0 0 1.8989 1.2264 1.4641 C 0 0 0 0 0 0 2.1241 0.8036 -0.9694 C 0 0 0 0 0 0 0.5095 4.9930 -1.4380 N 0 0 0 0 0 0 0.1777 5.6750 -2.5402 C 0 0 0 0 0 0 -0.2630 5.1582 -3.5676 O 0 0 0 0 0 0 0.3904 7.2007 -2.4201 C 0 0 0 0 0 0 0.7855 7.6890 -1.3597 O 0 0 0 0 0 0 0.1165 7.8902 -3.5277 N 0 0 0 0 0 0 0.2417 9.3314 -3.6609 C 0 0 0 0 0 0 -0.3562 9.8293 -4.9643 C 0 0 0 0 0 0 0.3679 10.7284 -5.7757 C 0 0 0 0 0 0 -0.1832 11.1928 -6.9859 C 0 0 0 0 0 0 -1.4620 10.7634 -7.3892 C 0 0 0 0 0 0 -2.1915 9.8709 -6.5807 C 0 0 0 0 0 0 -1.6411 9.4056 -5.3705 C 0 0 0 0 0 0 -2.5314 1.2291 -0.3395 C 0 0 0 0 0 0 -1.0012 -0.2728 -2.1272 H 0 0 0 0 0 0 -1.8280 1.0651 -2.8967 H 0 0 0 0 0 0 -0.0995 1.0807 -2.7986 H 0 0 0 0 0 0 -1.3922 3.5845 -0.1752 H 0 0 0 0 0 0 -1.6382 3.3992 -1.8844 H 0 0 0 0 0 0 0.8260 3.1105 -2.2249 H 0 0 0 0 0 0 0.9811 3.5833 0.7846 H 0 0 0 0 0 0 2.3469 3.3986 -0.2750 H 0 0 0 0 0 0 1.9289 0.1544 1.6674 H 0 0 0 0 0 0 2.9283 1.5865 1.5216 H 0 0 0 0 0 0 1.3559 1.7002 2.2839 H 0 0 0 0 0 0 1.8721 1.0665 -1.9938 H 0 0 0 0 0 0 3.1813 1.0525 -0.8583 H 0 0 0 0 0 0 2.0473 -0.2808 -0.8774 H 0 0 0 0 0 0 0.8631 5.5846 -0.6932 H 0 0 0 0 0 0 -0.1890 7.3556 -4.3301 H 0 0 0 0 0 0 -0.2666 9.8281 -2.8322 H 0 0 0 0 0 0 1.2957 9.6070 -3.5968 H 0 0 0 0 0 0 1.3495 11.0674 -5.4769 H 0 0 0 0 0 0 0.3743 11.8810 -7.6052 H 0 0 0 0 0 0 -1.8847 11.1223 -8.3169 H 0 0 0 0 0 0 -3.1755 9.5474 -6.8885 H 0 0 0 0 0 0 -2.2144 8.7291 -4.7533 H 0 0 0 0 0 0 -2.7152 1.7002 0.6277 H 0 0 0 0 0 0 -3.3068 1.5936 -1.0168 H 0 0 0 0 0 0 -2.6971 0.1569 -0.2195 H 0 0 0 0 0 0 -0.1337 1.0337 0.1134 N 0 3 0 0 0 0 -0.1239 0.0237 0.0831 H 0 0 0 0 0 0 -0.5023 1.2994 1.0157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 49 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC02814041 > 39.8086 > 0.000115534 > 1 > ZINC02814041-999 $$$$ ZINC02819230 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.2634 7.9820 1.9446 C 0 0 0 0 0 0 -9.9416 7.5273 0.2135 C 0 0 0 0 0 0 -7.5764 7.7870 -0.4352 C 0 0 0 0 0 0 -6.1841 7.1442 -0.2891 C 0 0 0 0 0 0 -5.1659 7.6870 -1.3151 C 0 0 0 0 0 0 -3.8105 7.2182 -1.0453 N 0 0 0 0 0 0 -3.0544 7.6330 -0.0200 C 0 0 0 0 0 0 -3.4778 8.4050 0.8386 O 0 0 0 0 0 0 -1.6601 7.0775 -0.0049 C 0 0 0 0 0 0 -1.4887 5.6981 -0.2512 C 0 0 0 0 0 0 -0.2005 5.1413 -0.2071 C 0 0 0 0 0 0 0.8836 5.8898 0.0527 N 0 0 0 0 0 0 0.7530 7.2082 0.2855 C 0 0 0 0 0 0 -0.5078 7.8655 0.2692 C 0 0 0 0 0 0 -0.5618 9.2636 0.5115 C 0 0 0 0 0 0 0.6116 9.9949 0.7721 C 0 0 0 0 0 0 1.8545 9.3422 0.7920 C 0 0 0 0 0 0 1.9138 7.9593 0.5480 C 0 0 0 0 0 0 0.0419 3.7036 -0.4409 C 0 0 0 0 0 0 -0.6928 2.9916 -1.4148 C 0 0 0 0 0 0 -0.4660 1.6186 -1.6276 C 0 0 0 0 0 0 0.4992 0.9354 -0.8649 C 0 0 0 0 0 0 1.2487 1.6264 0.1174 C 0 0 0 0 0 0 1.0079 3.0004 0.3136 C 0 0 0 0 0 0 2.2110 1.0429 0.9116 O 0 0 0 0 0 0 2.5261 -0.3241 0.6912 C 0 0 0 0 0 0 -8.3599 9.0681 1.8923 H 0 0 0 0 0 0 -8.9681 7.6216 2.6959 H 0 0 0 0 0 0 -7.2642 7.7534 2.3163 H 0 0 0 0 0 0 -10.1556 6.9809 -0.7067 H 0 0 0 0 0 0 -10.6224 7.1495 0.9785 H 0 0 0 0 0 0 -10.1771 8.5797 0.0440 H 0 0 0 0 0 0 -7.4963 8.8763 -0.4292 H 0 0 0 0 0 0 -7.9696 7.5171 -1.4174 H 0 0 0 0 0 0 -6.2552 6.0601 -0.3899 H 0 0 0 0 0 0 -5.8026 7.3293 0.7141 H 0 0 0 0 0 0 -5.1603 8.7795 -1.3057 H 0 0 0 0 0 0 -5.4448 7.3882 -2.3266 H 0 0 0 0 0 0 -3.3448 6.6264 -1.7192 H 0 0 0 0 0 0 -2.3353 5.0508 -0.4224 H 0 0 0 0 0 0 -1.4944 9.8060 0.5072 H 0 0 0 0 0 0 0.5595 11.0594 0.9598 H 0 0 0 0 0 0 2.7599 9.8980 0.9927 H 0 0 0 0 0 0 2.8660 7.4509 0.5593 H 0 0 0 0 0 0 -1.4254 3.5057 -2.0180 H 0 0 0 0 0 0 -1.0277 1.0866 -2.3817 H 0 0 0 0 0 0 0.6491 -0.1167 -1.0539 H 0 0 0 0 0 0 1.5809 3.5305 1.0610 H 0 0 0 0 0 0 2.8831 -0.4925 -0.3258 H 0 0 0 0 0 0 3.3219 -0.6239 1.3730 H 0 0 0 0 0 0 1.6669 -0.9674 0.8850 H 0 0 0 0 0 0 -8.5271 7.3515 0.6249 N 0 3 0 0 0 0 -8.3944 6.3556 0.7465 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 52 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 52 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02819230 > -4.23921 > 4.77064e-05 > 1 > ZINC02819230-1000 $$$$ ZINC02826999 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.4504 -0.1783 -8.8993 C 0 0 0 0 0 0 2.6790 -1.1503 -7.9083 C 0 0 0 0 0 0 2.1867 -0.9551 -6.6030 C 0 0 0 0 0 0 1.4594 0.2096 -6.2668 C 0 0 0 0 0 0 1.2377 1.1762 -7.2743 C 0 0 0 0 0 0 1.7287 0.9865 -8.5809 C 0 0 0 0 0 0 0.9445 0.4117 -4.8991 C 0 0 0 0 0 0 -0.3496 0.9312 -4.6809 C 0 0 0 0 0 0 -0.8412 1.1248 -3.3760 C 0 0 0 0 0 0 -0.0529 0.8059 -2.2541 C 0 0 0 0 0 0 1.2468 0.2843 -2.4646 C 0 0 0 0 0 0 1.7329 0.0916 -3.7726 C 0 0 0 0 0 0 -0.6118 1.0286 -1.0148 O 0 0 0 0 0 0 0.1534 0.7095 0.1355 C 0 0 0 0 0 0 -0.7239 1.0584 1.3457 C 0 0 1 0 0 0 -1.7245 0.6489 1.1932 H 0 0 0 0 0 0 -0.1415 0.5683 2.6827 C 0 0 0 0 0 0 0.0763 1.5112 4.9745 C 0 0 0 0 0 0 -0.6080 2.4125 6.0176 C 0 0 0 0 0 0 -1.9668 1.8393 6.4433 C 0 0 0 0 0 0 -2.8461 1.5915 5.2099 C 0 0 0 0 0 0 -2.1249 0.7005 4.1836 C 0 0 0 0 0 0 -0.8063 2.4687 1.4489 O 0 0 0 0 0 0 2.8272 -0.3260 -9.9015 H 0 0 0 0 0 0 3.2302 -2.0476 -8.1503 H 0 0 0 0 0 0 2.3632 -1.7165 -5.8577 H 0 0 0 0 0 0 0.6931 2.0805 -7.0457 H 0 0 0 0 0 0 1.5527 1.7362 -9.3389 H 0 0 0 0 0 0 -0.9797 1.1761 -5.5239 H 0 0 0 0 0 0 -1.8368 1.5208 -3.2396 H 0 0 0 0 0 0 1.8989 0.0240 -1.6459 H 0 0 0 0 0 0 2.7308 -0.2981 -3.9130 H 0 0 0 0 0 0 0.3818 -0.3579 0.1369 H 0 0 0 0 0 0 1.0946 1.2628 0.1582 H 0 0 0 0 0 0 -0.2258 -0.5150 2.7869 H 0 0 0 0 0 0 0.9260 0.7974 2.6928 H 0 0 0 0 0 0 0.3473 0.5547 5.4257 H 0 0 0 0 0 0 1.0064 1.9847 4.6546 H 0 0 0 0 0 0 -0.7434 3.4168 5.6115 H 0 0 0 0 0 0 0.0357 2.5262 6.8920 H 0 0 0 0 0 0 -2.4662 2.5250 7.1305 H 0 0 0 0 0 0 -1.8232 0.9073 6.9933 H 0 0 0 0 0 0 -3.1166 2.5450 4.7522 H 0 0 0 0 0 0 -3.7857 1.1259 5.5135 H 0 0 0 0 0 0 -2.7600 0.5881 3.3038 H 0 0 0 0 0 0 -1.9810 -0.2998 4.5966 H 0 0 0 0 0 0 -0.9696 2.8057 0.5699 H 0 0 0 0 0 0 -0.8084 1.2793 3.8017 N 0 3 0 0 0 0 -0.9882 2.1851 3.3710 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 48 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02826999 > 15_R_23_14_17_16 > 41.9512 > 7.50093e-05 > 1 > 15_R_23_14_17_16 > 15_R_23_14_17_16 > ZINC02826999-1001 $$$$ ZINC02830731 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.4376 5.2731 -1.7369 C 0 0 0 0 0 0 -2.5492 3.7488 -1.5710 C 0 0 0 0 0 0 -1.2792 1.6524 -1.3026 C 0 0 0 0 0 0 0.0781 1.0560 -0.8933 C 0 0 0 0 0 0 0.3232 1.3422 0.5278 N 0 0 0 0 0 0 0.3260 2.7863 0.8218 C 0 0 0 0 0 0 -0.9869 3.4523 0.3426 C 0 0 0 0 0 0 -0.4629 0.3041 1.6719 S 0 0 0 0 0 0 -1.7099 0.9859 2.0449 O 0 0 0 0 0 0 -0.4993 -1.0310 1.0642 O 0 0 0 0 0 0 0.6708 0.2717 3.0585 C 0 0 0 0 0 0 2.0187 -0.0661 2.8419 C 0 0 0 0 0 0 2.9196 -0.0610 3.9255 C 0 0 0 0 0 0 2.4873 0.2833 5.2278 C 0 0 0 0 0 0 1.1276 0.6218 5.4223 C 0 0 0 0 0 0 0.2192 0.6189 4.3447 C 0 0 0 0 0 0 3.4342 0.2868 6.3590 C 0 0 0 0 0 0 3.4055 1.3174 7.3258 C 0 0 0 0 0 0 4.3091 1.3235 8.4061 C 0 0 0 0 0 0 5.2605 0.2936 8.5371 C 0 0 0 0 0 0 5.2983 -0.7413 7.5829 C 0 0 0 0 0 0 4.3928 -0.7414 6.5044 C 0 0 0 0 0 0 6.2300 0.2934 9.7012 C 0 0 0 0 0 0 -2.3087 5.7898 -0.7856 H 0 0 0 0 0 0 -1.6115 5.5529 -2.3921 H 0 0 0 0 0 0 -3.3493 5.6720 -2.1852 H 0 0 0 0 0 0 -2.8041 3.3273 -2.5454 H 0 0 0 0 0 0 -3.3793 3.4987 -0.9067 H 0 0 0 0 0 0 -1.4587 1.4323 -2.3564 H 0 0 0 0 0 0 -2.0887 1.1771 -0.7438 H 0 0 0 0 0 0 0.0973 -0.0204 -1.0748 H 0 0 0 0 0 0 0.8888 1.4716 -1.4936 H 0 0 0 0 0 0 1.1891 3.2455 0.3369 H 0 0 0 0 0 0 0.4614 2.9431 1.8942 H 0 0 0 0 0 0 -0.8846 4.5309 0.4639 H 0 0 0 0 0 0 -1.8269 3.1648 0.9749 H 0 0 0 0 0 0 2.3525 -0.3323 1.8497 H 0 0 0 0 0 0 3.9551 -0.3194 3.7541 H 0 0 0 0 0 0 0.7730 0.8730 6.4121 H 0 0 0 0 0 0 -0.8191 0.8723 4.5037 H 0 0 0 0 0 0 2.6891 2.1208 7.2410 H 0 0 0 0 0 0 4.2680 2.1216 9.1335 H 0 0 0 0 0 0 6.0183 -1.5418 7.6762 H 0 0 0 0 0 0 4.4323 -1.5508 5.7903 H 0 0 0 0 0 0 7.1724 -0.1802 9.4240 H 0 0 0 0 0 0 6.4495 1.3105 10.0273 H 0 0 0 0 0 0 5.8062 -0.2534 10.5439 H 0 0 0 0 0 0 -1.2924 3.1237 -1.0793 N 0 3 0 0 0 0 -0.5358 3.4938 -1.6362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02830731 > 14.1864 > 7.55218e-05 > 1 > ZINC02830731-1002 $$$$ ZINC02833473 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 3.8679 8.5599 -1.9643 C 0 0 0 0 0 0 2.9102 7.3573 -1.8660 C 0 0 0 0 0 0 4.5996 5.6490 -2.6218 C 0 0 0 0 0 0 4.0252 5.5256 -4.0420 C 0 0 0 0 0 0 4.0583 5.8750 -0.2028 C 0 0 0 0 0 0 2.9278 5.4748 0.7776 C 0 0 0 0 0 0 2.6277 4.0859 0.7229 O 0 0 0 0 0 0 1.8622 3.5887 -0.2647 C 0 0 0 0 0 0 1.5008 4.2778 -1.2231 O 0 0 0 0 0 0 1.5687 2.1376 -0.1214 C 0 0 0 0 0 0 0.8363 1.4806 -1.1349 C 0 0 0 0 0 0 0.5552 0.1043 -1.0420 C 0 0 0 0 0 0 1.0074 -0.6455 0.0687 C 0 0 0 0 0 0 1.7189 0.0126 1.0931 C 0 0 0 0 0 0 2.0031 1.3896 0.9989 C 0 0 0 0 0 0 0.7504 -2.0332 0.2287 N 0 0 0 0 0 0 0.4707 -2.9586 -0.7032 C 0 0 0 0 0 0 0.3965 -2.7398 -1.9114 O 0 0 0 0 0 0 0.2692 -4.3194 -0.1690 C 0 0 0 0 0 0 -0.0263 -5.4919 -0.8090 C 0 0 0 0 0 0 -0.1070 -6.4969 0.1954 C 0 0 0 0 0 0 0.1461 -5.8659 1.3800 C 0 0 0 0 0 0 0.3785 -4.5388 1.1773 O 0 0 0 0 0 0 4.5528 8.4748 -2.8083 H 0 0 0 0 0 0 3.3012 9.4797 -2.1173 H 0 0 0 0 0 0 4.4606 8.7023 -1.0611 H 0 0 0 0 0 0 2.3280 7.2869 -2.7861 H 0 0 0 0 0 0 2.1732 7.5490 -1.0855 H 0 0 0 0 0 0 5.4474 6.3359 -2.6108 H 0 0 0 0 0 0 5.0025 4.6716 -2.3496 H 0 0 0 0 0 0 3.1669 4.8528 -4.0748 H 0 0 0 0 0 0 3.7202 6.4886 -4.4524 H 0 0 0 0 0 0 4.7767 5.1207 -4.7218 H 0 0 0 0 0 0 4.5309 6.7943 0.1428 H 0 0 0 0 0 0 4.8376 5.1130 -0.1449 H 0 0 0 0 0 0 2.0283 6.0749 0.6335 H 0 0 0 0 0 0 3.2628 5.6774 1.7954 H 0 0 0 0 0 0 0.4791 2.0244 -1.9983 H 0 0 0 0 0 0 -0.0168 -0.3571 -1.8344 H 0 0 0 0 0 0 2.0629 -0.5381 1.9573 H 0 0 0 0 0 0 2.5582 1.8545 1.8008 H 0 0 0 0 0 0 0.8364 -2.4178 1.1575 H 0 0 0 0 0 0 -0.1662 -5.6009 -1.8753 H 0 0 0 0 0 0 -0.3233 -7.5481 0.0668 H 0 0 0 0 0 0 0.1966 -6.1965 2.4082 H 0 0 0 0 0 0 3.5825 6.0491 -1.6090 N 0 3 0 0 0 0 2.8374 5.3591 -1.7123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 46 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02833473 > 35.887 > 6.58067e-05 > 1 > ZINC02833473-1003 $$$$ ZINC02840375 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.4990 -2.2003 0.2868 C 0 0 0 0 0 0 4.2577 -1.3432 0.0118 C 0 0 0 0 0 0 3.6495 -0.7562 1.2934 C 0 0 0 0 0 0 2.4228 0.0885 1.0053 C 0 0 0 0 0 0 1.1441 -0.5019 0.9872 C 0 0 0 0 0 0 0.0075 0.2830 0.7156 C 0 0 0 0 0 0 0.1277 1.6631 0.4574 C 0 0 0 0 0 0 1.4173 2.2517 0.4746 C 0 0 0 0 0 0 2.5549 1.4670 0.7465 C 0 0 0 0 0 0 -1.0380 2.3516 0.2019 O 0 0 0 0 0 0 -0.9524 3.7393 -0.0751 C 0 0 0 0 0 0 -2.3906 4.2154 -0.3202 C 0 0 2 0 0 0 -2.8860 3.5238 -1.0047 H 0 0 0 0 0 0 -2.4745 5.6546 -0.8565 C 0 0 0 0 0 0 -4.8072 5.7530 -1.7328 C 0 0 0 0 0 0 -6.2478 5.9675 -1.2515 C 0 0 0 0 0 0 -6.4546 7.3546 -0.6709 C 0 0 0 0 0 0 -7.7636 7.8593 -0.5287 C 0 0 0 0 0 0 -7.9734 9.1305 0.0370 C 0 0 0 0 0 0 -6.8769 9.9005 0.4661 C 0 0 0 0 0 0 -5.5680 9.4012 0.3281 C 0 0 0 0 0 0 -5.3480 8.1284 -0.2400 C 0 0 0 0 0 0 -3.9199 7.6226 -0.3984 C 0 0 0 0 0 0 -3.0794 4.2215 0.9171 O 0 0 0 0 0 0 5.2621 -3.0435 0.9364 H 0 0 0 0 0 0 5.9072 -2.6028 -0.6409 H 0 0 0 0 0 0 6.2848 -1.6170 0.7679 H 0 0 0 0 0 0 3.5103 -1.9480 -0.5035 H 0 0 0 0 0 0 4.5227 -0.5349 -0.6710 H 0 0 0 0 0 0 4.3891 -0.1472 1.8152 H 0 0 0 0 0 0 3.3775 -1.5586 1.9809 H 0 0 0 0 0 0 1.0312 -1.5595 1.1796 H 0 0 0 0 0 0 -0.9665 -0.1837 0.7048 H 0 0 0 0 0 0 1.5698 3.3021 0.2834 H 0 0 0 0 0 0 3.5335 1.9257 0.7545 H 0 0 0 0 0 0 -0.4906 4.2860 0.7496 H 0 0 0 0 0 0 -0.3503 3.8957 -0.9721 H 0 0 0 0 0 0 -1.7825 6.2741 -0.2822 H 0 0 0 0 0 0 -2.1559 5.7175 -1.8987 H 0 0 0 0 0 0 -4.6220 6.3352 -2.6376 H 0 0 0 0 0 0 -4.6733 4.7039 -1.9991 H 0 0 0 0 0 0 -6.5054 5.2354 -0.4841 H 0 0 0 0 0 0 -6.9442 5.8092 -2.0772 H 0 0 0 0 0 0 -8.6176 7.2765 -0.8460 H 0 0 0 0 0 0 -8.9781 9.5157 0.1454 H 0 0 0 0 0 0 -7.0433 10.8767 0.9007 H 0 0 0 0 0 0 -4.7386 10.0107 0.6595 H 0 0 0 0 0 0 -3.3638 7.8468 0.5139 H 0 0 0 0 0 0 -3.4482 8.1784 -1.2107 H 0 0 0 0 0 0 -2.8642 3.4041 1.3632 H 0 0 0 0 0 0 -3.8542 6.1667 -0.6748 N 0 3 2 0 0 0 -4.1344 5.6938 0.1826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 51 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02840375 > 12_S_24_11_14_13 > 51_R_14_23_15_52 > 24.8606 > 5.64838e-05 > 1 > 12_S_24_11_14_13 > 51_R_14_23_15_52 > 12_S_24_11_14_13 > 51_R_14_23_15_52 > ZINC02840375-1004 $$$$ ZINC02841572 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.9656 0.7482 0.6297 C 0 0 0 0 0 0 -4.7500 0.5717 -0.2681 C 0 0 0 0 0 0 -3.6722 1.4714 -0.1095 C 0 0 0 0 0 0 -2.4983 1.3506 -0.8822 C 0 0 0 0 0 0 -2.4178 0.3244 -1.8487 C 0 0 0 0 0 0 -3.4886 -0.5743 -2.0156 C 0 0 0 0 0 0 -4.6651 -0.4670 -1.2389 C 0 0 0 0 0 0 -5.7533 -1.4422 -1.4709 N 0 3 0 0 0 0 -5.4286 -2.5872 -1.7692 O 0 0 0 0 0 0 -6.9168 -1.0650 -1.3868 O 0 5 0 0 0 0 -1.3775 2.3333 -0.6951 C 0 0 0 0 0 0 -1.6065 3.4919 -0.3520 O 0 0 0 0 0 0 -0.1442 1.8177 -0.8327 N 0 0 0 0 0 0 1.0997 2.4942 -0.7294 C 0 0 0 0 0 0 2.2275 1.7563 -0.3126 C 0 0 0 0 0 0 3.4843 2.3809 -0.1897 C 0 0 0 0 0 0 3.6293 3.7513 -0.4958 C 0 0 0 0 0 0 2.5120 4.4828 -0.9505 C 0 0 0 0 0 0 1.2562 3.8593 -1.0660 C 0 0 0 0 0 0 4.9745 4.4350 -0.3327 C 0 0 0 0 0 0 4.3391 5.8751 1.5978 C 0 0 0 0 0 0 4.5665 6.1243 3.0996 C 0 0 0 0 0 0 6.0399 6.4322 3.3968 C 0 0 0 0 0 0 6.9350 5.3177 2.8397 C 0 0 0 0 0 0 6.6667 5.0884 1.3418 C 0 0 0 0 0 0 -6.8053 1.1480 0.0597 H 0 0 0 0 0 0 -6.2680 -0.2026 1.0700 H 0 0 0 0 0 0 -5.7623 1.4379 1.4493 H 0 0 0 0 0 0 -3.7403 2.2684 0.6191 H 0 0 0 0 0 0 -1.5487 0.2240 -2.4828 H 0 0 0 0 0 0 -3.4175 -1.3541 -2.7611 H 0 0 0 0 0 0 -0.1172 0.8186 -0.9593 H 0 0 0 0 0 0 2.1324 0.7064 -0.0713 H 0 0 0 0 0 0 4.3285 1.7898 0.1370 H 0 0 0 0 0 0 2.5972 5.5280 -1.2140 H 0 0 0 0 0 0 0.4169 4.4431 -1.4197 H 0 0 0 0 0 0 5.7421 3.7474 -0.6931 H 0 0 0 0 0 0 5.0325 5.3207 -0.9686 H 0 0 0 0 0 0 4.5138 6.7951 1.0365 H 0 0 0 0 0 0 3.2909 5.6127 1.4481 H 0 0 0 0 0 0 4.2471 5.2544 3.6766 H 0 0 0 0 0 0 3.9412 6.9532 3.4375 H 0 0 0 0 0 0 6.1936 6.5380 4.4726 H 0 0 0 0 0 0 6.3173 7.3909 2.9543 H 0 0 0 0 0 0 6.7672 4.3952 3.3986 H 0 0 0 0 0 0 7.9844 5.5763 2.9951 H 0 0 0 0 0 0 7.2867 4.2607 0.9923 H 0 0 0 0 0 0 6.9694 5.9688 0.7708 H 0 0 0 0 0 0 5.2301 4.7946 1.0862 N 0 3 0 0 0 0 5.0026 3.9670 1.6195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 3 8 1 10 -1 49 1 M END > ZINC02841572 > 64.3419 > 5.17771e-05 > 1 > ZINC02841572-1005 $$$$ ZINC02844308 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.9397 5.6073 0.5205 C 0 0 0 0 0 0 -0.6179 5.3850 0.3905 C 0 0 0 0 0 0 -0.0683 4.0218 0.2805 C 0 0 0 0 0 0 1.1172 3.6697 0.9629 C 0 0 0 0 0 0 1.6371 2.3655 0.8664 C 0 0 0 0 0 0 0.9724 1.3987 0.0885 C 0 0 0 0 0 0 -0.2204 1.7253 -0.5969 C 0 0 0 0 0 0 -0.7305 3.0400 -0.4893 C 0 0 0 0 0 0 -0.9215 0.7118 -1.4111 N 0 3 0 0 0 0 -0.4334 -0.4118 -1.4828 O 0 0 0 0 0 0 -1.9587 1.0391 -1.9791 O 0 5 0 0 0 0 0.3290 6.3953 0.2945 N 0 0 0 0 0 0 -0.0385 7.7589 0.3337 N 0 0 0 0 0 0 0.3372 8.3364 -0.9673 C 0 0 0 0 0 0 0.1749 9.8674 -0.9605 C 0 0 0 0 0 0 0.9631 10.4667 0.1214 N 0 0 0 0 0 0 0.5953 9.9099 1.4278 C 0 0 0 0 0 0 0.7390 8.3747 1.4222 C 0 0 0 0 0 0 2.0104 11.3044 -0.0696 C 0 0 0 0 0 0 2.3189 12.2969 0.8889 C 0 0 0 0 0 0 3.4078 13.1697 0.6975 C 0 0 0 0 0 0 4.2055 13.0602 -0.4564 C 0 0 0 0 0 0 3.9096 12.0765 -1.4181 C 0 0 0 0 0 0 2.8190 11.2058 -1.2259 C 0 0 0 0 0 0 -2.3433 6.6077 0.5770 H 0 0 0 0 0 0 -2.6462 4.7927 0.5773 H 0 0 0 0 0 0 1.6252 4.3976 1.5795 H 0 0 0 0 0 0 2.5429 2.1043 1.3948 H 0 0 0 0 0 0 1.3785 0.3993 0.0217 H 0 0 0 0 0 0 -1.6376 3.3013 -1.0149 H 0 0 0 0 0 0 1.2894 6.1570 0.0848 H 0 0 0 0 0 0 1.3740 8.0882 -1.2005 H 0 0 0 0 0 0 -0.2867 7.8981 -1.7477 H 0 0 0 0 0 0 -0.8750 10.1202 -0.8049 H 0 0 0 0 0 0 0.4377 10.2856 -1.9320 H 0 0 0 0 0 0 -0.4342 10.1883 1.6577 H 0 0 0 0 0 0 1.2152 10.3165 2.2265 H 0 0 0 0 0 0 0.4057 7.9653 2.3770 H 0 0 0 0 0 0 1.7947 8.1210 1.3117 H 0 0 0 0 0 0 1.7101 12.4133 1.7726 H 0 0 0 0 0 0 3.6266 13.9267 1.4362 H 0 0 0 0 0 0 5.0409 13.7295 -0.6040 H 0 0 0 0 0 0 4.5205 11.9862 -2.3041 H 0 0 0 0 0 0 2.6252 10.4497 -1.9709 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC02844308 > 41.8653 > 8.26594e-05 > 1 > ZINC02844308-1006 $$$$ ZINC02844384 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.5103 8.4500 -5.0053 C 0 0 0 0 0 0 -3.3302 7.1192 -4.3027 C 0 0 0 0 0 0 -3.4772 5.9174 -5.0199 C 0 0 0 0 0 0 -3.3224 4.6834 -4.3616 C 0 0 0 0 0 0 -3.0141 4.6287 -2.9829 C 0 0 0 0 0 0 -2.8728 5.8425 -2.2584 C 0 0 0 0 0 0 -3.0345 7.0786 -2.9260 C 0 0 0 0 0 0 -2.6280 5.8198 -0.9065 O 0 0 0 0 0 0 -1.4887 6.5558 -0.4832 C 0 0 0 0 0 0 -1.0933 6.0454 0.9065 C 0 0 0 0 0 0 -0.8478 4.6491 0.8096 O 0 0 0 0 0 0 -0.3624 4.0626 2.0003 C 0 0 0 0 0 0 -0.5851 2.5450 1.8737 C 0 0 0 0 0 0 -0.7518 0.6081 0.3465 C 0 0 0 0 0 0 -0.8030 0.2036 -1.1336 C 0 0 0 0 0 0 0.4213 0.6595 -1.9058 C 0 0 0 0 0 0 0.6706 0.1236 -3.1859 C 0 0 0 0 0 0 1.7798 0.5620 -3.9325 C 0 0 0 0 0 0 2.6415 1.5408 -3.4045 C 0 0 0 0 0 0 2.3959 2.0813 -2.1282 C 0 0 0 0 0 0 1.2869 1.6456 -1.3718 C 0 0 0 0 0 0 1.0535 2.2336 0.0132 C 0 0 0 0 0 0 -2.8299 3.3115 -2.3398 N 0 3 0 0 0 0 -3.4492 2.3542 -2.7905 O 0 0 0 0 0 0 -2.0348 3.2023 -1.4065 O 0 5 0 0 0 0 -3.2292 8.3788 -6.0567 H 0 0 0 0 0 0 -4.5523 8.7671 -4.9518 H 0 0 0 0 0 0 -2.8931 9.2232 -4.5465 H 0 0 0 0 0 0 -3.7134 5.9362 -6.0752 H 0 0 0 0 0 0 -3.4359 3.7672 -4.9235 H 0 0 0 0 0 0 -2.9542 8.0058 -2.3775 H 0 0 0 0 0 0 -1.7173 7.6213 -0.4392 H 0 0 0 0 0 0 -0.6586 6.4207 -1.1794 H 0 0 0 0 0 0 -1.8946 6.2389 1.6215 H 0 0 0 0 0 0 -0.2016 6.5686 1.2556 H 0 0 0 0 0 0 -0.8870 4.4408 2.8800 H 0 0 0 0 0 0 0.6948 4.3040 2.1212 H 0 0 0 0 0 0 -1.6286 2.3447 2.1227 H 0 0 0 0 0 0 0.0178 2.0095 2.6089 H 0 0 0 0 0 0 -0.0486 -0.0322 0.8824 H 0 0 0 0 0 0 -1.7334 0.4394 0.7921 H 0 0 0 0 0 0 -0.8991 -0.8804 -1.2154 H 0 0 0 0 0 0 -1.6880 0.6203 -1.6144 H 0 0 0 0 0 0 0.0110 -0.6225 -3.6077 H 0 0 0 0 0 0 1.9691 0.1485 -4.9136 H 0 0 0 0 0 0 3.4932 1.8743 -3.9814 H 0 0 0 0 0 0 3.0722 2.8288 -1.7375 H 0 0 0 0 0 0 1.2801 3.2995 -0.0301 H 0 0 0 0 0 0 1.7656 1.7783 0.7035 H 0 0 0 0 0 0 -0.3347 2.0249 0.5000 N 0 3 2 0 0 0 -0.9262 2.5761 -0.1238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 50 51 1 0 0 0 M CHG 3 23 1 25 -1 50 1 M END > ZINC02844384 > 50_R_13_22_14_51 > 46.1608 > 0.000120233 > 1 > 50_R_13_22_14_51 > 50_R_13_22_14_51 > ZINC02844384-1007 $$$$ ZINC02844573 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.9364 0.9067 3.6594 C 0 0 0 0 0 0 -1.8852 1.9422 3.7421 C 0 0 0 0 0 0 -2.2315 2.6745 2.5909 C 0 0 0 0 0 0 -1.6300 2.3754 1.3498 C 0 0 0 0 0 0 -0.6744 1.3323 1.2695 C 0 0 0 0 0 0 -0.3306 0.6029 2.4262 C 0 0 0 0 0 0 0.0139 1.0150 -0.0449 C 0 0 0 0 0 0 -0.7317 1.6086 -1.2479 C 0 0 0 0 0 0 -2.0381 3.1673 0.1151 C 0 0 0 0 0 0 -1.4645 3.7551 -2.2348 C 0 0 0 0 0 0 -1.4038 5.2896 -2.0951 C 0 0 0 0 0 0 -1.7161 6.0019 -3.4206 C 0 0 0 0 0 0 -1.6649 7.5312 -3.3137 C 0 0 0 0 0 0 -1.9698 8.0554 -4.5952 O 0 0 0 0 0 0 -1.9879 9.4232 -4.7585 C 0 0 0 0 0 0 -1.7191 10.3561 -3.7268 C 0 0 0 0 0 0 -1.7612 11.7403 -3.9890 C 0 0 0 0 0 0 -2.0710 12.2249 -5.2805 C 0 0 0 0 0 0 -2.3383 11.2902 -6.3062 C 0 0 0 0 0 0 -2.2964 9.9066 -6.0449 C 0 0 0 0 0 0 -2.1142 13.6772 -5.5515 N 0 3 0 0 0 0 -2.3877 14.0452 -6.6890 O 0 0 0 0 0 0 -1.8742 14.4438 -4.6243 O 0 5 0 0 0 0 -0.6722 0.3454 4.5454 H 0 0 0 0 0 0 -2.3490 2.1708 4.6921 H 0 0 0 0 0 0 -2.9686 3.4613 2.6753 H 0 0 0 0 0 0 0.4017 -0.1920 2.3811 H 0 0 0 0 0 0 0.1002 -0.0675 -0.1584 H 0 0 0 0 0 0 1.0332 1.4021 0.0022 H 0 0 0 0 0 0 -0.1102 1.4946 -2.1378 H 0 0 0 0 0 0 -1.6517 1.0503 -1.4338 H 0 0 0 0 0 0 -2.1453 4.2137 0.4025 H 0 0 0 0 0 0 -3.0225 2.8198 -0.2044 H 0 0 0 0 0 0 -0.7947 3.4681 -3.0479 H 0 0 0 0 0 0 -2.4642 3.4380 -2.5395 H 0 0 0 0 0 0 -2.1137 5.6394 -1.3449 H 0 0 0 0 0 0 -0.4129 5.5962 -1.7554 H 0 0 0 0 0 0 -1.0111 5.6831 -4.1903 H 0 0 0 0 0 0 -2.7062 5.7098 -3.7747 H 0 0 0 0 0 0 -2.3913 7.8818 -2.5784 H 0 0 0 0 0 0 -0.6707 7.8534 -2.9992 H 0 0 0 0 0 0 -1.4774 10.0408 -2.7237 H 0 0 0 0 0 0 -1.5534 12.4379 -3.1902 H 0 0 0 0 0 0 -2.5777 11.6352 -7.3022 H 0 0 0 0 0 0 -2.5039 9.2081 -6.8428 H 0 0 0 0 0 0 -1.0590 3.0358 -0.9972 N 0 3 2 0 0 0 -0.2022 3.4584 -0.6673 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 46 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 46 47 1 0 0 0 M CHG 3 21 1 23 -1 46 1 M END > ZINC02844573 > 46_R_9_8_10_47 > 49.3156 > 7.8256e-05 > 1 > 46_R_9_8_10_47 > 46_R_9_8_10_47 > ZINC02844573-1008 $$$$ ZINC02846552 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.4156 11.7254 10.1748 C 0 0 0 0 0 0 -1.1392 10.4731 9.7241 C 0 0 0 0 0 0 -2.5355 10.3662 9.8882 C 0 0 0 0 0 0 -3.2076 9.1989 9.4770 C 0 0 0 0 0 0 -2.4891 8.1359 8.8975 C 0 0 0 0 0 0 -1.0913 8.2373 8.7392 C 0 0 0 0 0 0 -0.4186 9.4045 9.1516 C 0 0 0 0 0 0 -3.3637 6.6865 8.3928 S 0 0 0 0 0 0 -2.4796 5.9813 6.9782 C 0 0 0 0 0 0 -3.2770 4.8315 6.3516 C 0 0 0 0 0 0 -2.5946 4.2917 5.1819 N 0 0 0 0 0 0 -3.0106 3.2055 4.5227 C 0 0 0 0 0 0 -3.9865 2.5420 4.8598 O 0 0 0 0 0 0 -2.1684 2.7874 3.3522 C 0 0 0 0 0 0 -1.9767 1.4142 3.0913 C 0 0 0 0 0 0 -1.2264 0.9952 1.9769 C 0 0 0 0 0 0 -0.6777 1.9492 1.0942 C 0 0 0 0 0 0 -0.8632 3.3252 1.3515 C 0 0 0 0 0 0 -1.6074 3.7420 2.4734 C 0 0 0 0 0 0 0.0879 1.4986 -0.1354 C 0 0 0 0 0 0 -1.8007 0.4042 -1.3327 C 0 0 0 0 0 0 -2.6883 0.4698 -2.5883 C 0 0 0 0 0 0 -1.8557 0.4332 -3.7390 O 0 0 0 0 0 0 -0.9721 1.5421 -3.8202 C 0 0 0 0 0 0 -0.0254 1.5110 -2.6059 C 0 0 0 0 0 0 -0.1207 11.6336 11.2204 H 0 0 0 0 0 0 0.4814 11.8957 9.5787 H 0 0 0 0 0 0 -1.0559 12.6024 10.0751 H 0 0 0 0 0 0 -3.0970 11.1752 10.3334 H 0 0 0 0 0 0 -4.2771 9.1194 9.6071 H 0 0 0 0 0 0 -0.5215 7.4249 8.3175 H 0 0 0 0 0 0 0.6532 9.4733 9.0338 H 0 0 0 0 0 0 -1.5048 5.6245 7.3111 H 0 0 0 0 0 0 -2.3124 6.7747 6.2487 H 0 0 0 0 0 0 -4.2695 5.1784 6.0581 H 0 0 0 0 0 0 -3.4267 4.0395 7.0885 H 0 0 0 0 0 0 -1.7495 4.7401 4.8699 H 0 0 0 0 0 0 -2.4135 0.6798 3.7561 H 0 0 0 0 0 0 -1.0920 -0.0642 1.8061 H 0 0 0 0 0 0 -0.4434 4.0751 0.6954 H 0 0 0 0 0 0 -1.7626 4.7981 2.6462 H 0 0 0 0 0 0 0.5258 0.5112 0.0249 H 0 0 0 0 0 0 0.9243 2.1855 -0.2793 H 0 0 0 0 0 0 -1.2977 -0.5639 -1.2911 H 0 0 0 0 0 0 -2.4368 0.4672 -0.4487 H 0 0 0 0 0 0 -3.3052 1.3703 -2.5925 H 0 0 0 0 0 0 -3.3693 -0.3819 -2.6146 H 0 0 0 0 0 0 -1.5358 2.4759 -3.8623 H 0 0 0 0 0 0 -0.4008 1.4735 -4.7470 H 0 0 0 0 0 0 0.6380 2.3772 -2.6389 H 0 0 0 0 0 0 0.6097 0.6244 -2.6615 H 0 0 0 0 0 0 -0.7914 1.4986 -1.3325 N 0 3 0 0 0 0 -1.3061 2.3678 -1.2825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02846552 > 28.9788 > 8.71273e-05 > 1 > ZINC02846552-1009 $$$$ ZINC02850135 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.3639 -8.7587 -1.3075 C 0 0 0 0 0 0 -7.0038 -8.4190 -1.0820 O 0 0 0 0 0 0 -6.7279 -7.2348 -0.4336 C 0 0 0 0 0 0 -7.7147 -6.3244 0.0181 C 0 0 0 0 0 0 -7.3371 -5.1377 0.6743 C 0 0 0 0 0 0 -5.9763 -4.8461 0.8822 C 0 0 0 0 0 0 -4.9772 -5.7367 0.4325 C 0 0 0 0 0 0 -5.3696 -6.9282 -0.2164 C 0 0 0 0 0 0 -3.5514 -5.4377 0.6586 C 0 0 0 0 0 0 -2.6778 -6.3918 1.0319 C 0 0 0 0 0 0 -3.1948 -4.1211 0.4026 N 0 0 0 0 0 0 -1.8587 -3.6779 0.5219 N 0 0 0 0 0 0 -1.4269 -3.2759 -0.8274 C 0 0 0 0 0 0 -0.0569 -2.5702 -0.8005 C 0 0 0 0 0 0 -0.0812 -1.4323 0.1217 N 0 0 0 0 0 0 -0.5128 -1.8136 1.4693 C 0 0 0 0 0 0 -1.8823 -2.5158 1.4256 C 0 0 0 0 0 0 0.2505 -0.1708 -0.2440 C 0 0 0 0 0 0 1.4244 0.0236 -1.0056 C 0 0 0 0 0 0 1.8231 1.3116 -1.4037 C 0 0 0 0 0 0 1.0446 2.4242 -1.0452 C 0 0 0 0 0 0 -0.1325 2.2457 -0.2952 C 0 0 0 0 0 0 -0.5496 0.9515 0.1119 C 0 0 0 0 0 0 -1.7196 0.7322 0.8153 O 0 0 0 0 0 0 -2.5186 1.8466 1.1802 C 0 0 0 0 0 0 -8.9103 -8.8601 -0.3688 H 0 0 0 0 0 0 -8.8600 -8.0195 -1.9378 H 0 0 0 0 0 0 -8.4141 -9.7177 -1.8229 H 0 0 0 0 0 0 -8.7674 -6.5148 -0.1226 H 0 0 0 0 0 0 -8.0943 -4.4519 1.0249 H 0 0 0 0 0 0 -5.7013 -3.9413 1.4048 H 0 0 0 0 0 0 -4.6179 -7.6198 -0.5670 H 0 0 0 0 0 0 -2.9969 -7.4085 1.2063 H 0 0 0 0 0 0 -1.6292 -6.1759 1.1742 H 0 0 0 0 0 0 -3.8813 -3.4917 0.0083 H 0 0 0 0 0 0 -2.1623 -2.5974 -1.2631 H 0 0 0 0 0 0 -1.3803 -4.1582 -1.4675 H 0 0 0 0 0 0 0.1995 -2.2463 -1.8097 H 0 0 0 0 0 0 0.7183 -3.2698 -0.4850 H 0 0 0 0 0 0 0.2301 -2.4901 1.8935 H 0 0 0 0 0 0 -0.5468 -0.9504 2.1342 H 0 0 0 0 0 0 -2.6360 -1.8004 1.0921 H 0 0 0 0 0 0 -2.1656 -2.8440 2.4265 H 0 0 0 0 0 0 2.0404 -0.8214 -1.2743 H 0 0 0 0 0 0 2.7277 1.4432 -1.9792 H 0 0 0 0 0 0 1.3475 3.4160 -1.3482 H 0 0 0 0 0 0 -0.7049 3.1261 -0.0508 H 0 0 0 0 0 0 -1.9717 2.5365 1.8242 H 0 0 0 0 0 0 -2.8846 2.3799 0.3019 H 0 0 0 0 0 0 -3.3874 1.4962 1.7372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > ZINC02850135 > 46.6891 > 8.97504e-05 > 1 > ZINC02850135-1010 $$$$ ZINC02859934 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.8260 3.7169 -3.7424 C 0 0 0 0 0 0 5.4781 3.9174 -3.0171 C 0 0 0 0 0 0 4.4649 4.6507 -2.1094 C 0 0 0 0 0 0 5.0427 4.9050 -0.7786 N 0 0 0 0 0 0 6.2612 5.7147 -0.8779 C 0 0 0 0 0 0 7.3187 4.9073 -1.6472 C 0 0 0 0 0 0 4.7347 4.2733 0.3877 C 0 0 0 0 0 0 5.3798 4.4626 1.4142 O 0 0 0 0 0 0 3.6539 3.2927 0.3285 C 0 0 0 0 0 0 2.3810 3.7397 0.2604 C 0 0 0 0 0 0 1.1644 2.9147 0.2477 C 0 0 0 0 0 0 0.9338 1.9133 1.2182 C 0 0 0 0 0 0 -0.2376 1.1325 1.1676 C 0 0 0 0 0 0 -1.1854 1.3488 0.1488 C 0 0 0 0 0 0 -0.9626 2.3488 -0.8176 C 0 0 0 0 0 0 0.2078 3.1291 -0.7674 C 0 0 0 0 0 0 0.4298 4.0752 -1.7120 F 0 0 0 0 0 0 3.9358 1.9173 0.3945 N 0 0 0 0 0 0 5.0489 1.2780 -0.0077 C 0 0 0 0 0 0 6.0109 1.8220 -0.5578 O 0 0 0 0 0 0 5.0550 -0.1970 0.2619 C 0 0 0 0 0 0 3.8741 -0.9682 0.1353 C 0 0 0 0 0 0 3.9026 -2.3556 0.3787 C 0 0 0 0 0 0 5.1090 -2.9837 0.7411 C 0 0 0 0 0 0 6.2901 -2.2264 0.8539 C 0 0 0 0 0 0 6.2637 -0.8394 0.6098 C 0 0 0 0 0 0 7.4922 3.5232 -4.7630 H 0 0 0 0 0 0 8.7888 4.2270 -3.8020 H 0 0 0 0 0 0 7.9851 2.7545 -3.2512 H 0 0 0 0 0 0 5.5498 2.8738 -2.7154 H 0 0 0 0 0 0 5.1000 3.8990 -4.0407 H 0 0 0 0 0 0 3.5316 4.0886 -2.0902 H 0 0 0 0 0 0 4.1983 5.6122 -2.5513 H 0 0 0 0 0 0 6.0364 6.6513 -1.3904 H 0 0 0 0 0 0 6.6591 6.0132 0.0947 H 0 0 0 0 0 0 7.5711 4.0063 -1.0830 H 0 0 0 0 0 0 8.2378 5.4900 -1.7293 H 0 0 0 0 0 0 2.1988 4.8066 0.2260 H 0 0 0 0 0 0 1.6365 1.7557 2.0239 H 0 0 0 0 0 0 -0.4177 0.3746 1.9180 H 0 0 0 0 0 0 -2.0875 0.7538 0.1124 H 0 0 0 0 0 0 -1.6886 2.5195 -1.5992 H 0 0 0 0 0 0 3.2109 1.3331 0.7799 H 0 0 0 0 0 0 2.9387 -0.5144 -0.1592 H 0 0 0 0 0 0 3.0000 -2.9431 0.2836 H 0 0 0 0 0 0 5.1302 -4.0483 0.9282 H 0 0 0 0 0 0 7.2168 -2.7110 1.1280 H 0 0 0 0 0 0 7.1763 -0.2662 0.6981 H 0 0 0 0 0 0 6.8348 4.5349 -3.0042 N 0 3 0 0 0 0 6.7474 5.4060 -3.5094 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 49 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02859934 > 52.3616 > 6.65323e-05 > 1 > ZINC02859934-1011 $$$$ ZINC02860560 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.3933 9.9089 -2.5675 C 0 0 0 0 0 0 -2.3300 9.9263 -1.1488 O 0 0 0 0 0 0 -2.0231 8.7552 -0.4936 C 0 0 0 0 0 0 -1.9828 8.8031 0.9118 C 0 0 0 0 0 0 -1.6776 7.6530 1.6649 C 0 0 0 0 0 0 -1.4014 6.4178 1.0345 C 0 0 0 0 0 0 -1.4441 6.3769 -0.3792 C 0 0 0 0 0 0 -1.7499 7.5251 -1.1375 C 0 0 0 0 0 0 -1.0787 5.2089 1.8273 C 0 0 0 0 0 0 -0.7286 4.0262 1.2320 N 0 0 0 0 0 0 -0.5410 3.2653 2.3132 C 0 0 0 0 0 0 -0.7325 3.9005 3.4887 O 0 0 0 0 0 0 -1.0932 5.2129 3.1542 N 0 0 0 0 0 0 -0.1250 1.8294 2.3209 C 0 0 0 0 0 0 1.8665 1.7815 0.8306 C 0 0 0 0 0 0 2.3079 1.8158 -0.6413 C 0 0 0 0 0 0 1.7936 0.5856 -1.4180 C 0 0 0 0 0 0 0.2663 0.4805 -1.2530 C 0 0 0 0 0 0 -0.1462 0.4710 0.2300 C 0 0 0 0 0 0 2.2022 0.6049 -2.9063 C 0 0 0 0 0 0 3.7053 0.6727 -3.1029 C 0 0 0 0 0 0 4.3176 1.8787 -3.5067 C 0 0 0 0 0 0 5.7143 1.9401 -3.6767 C 0 0 0 0 0 0 6.5036 0.7971 -3.4465 C 0 0 0 0 0 0 5.8957 -0.4090 -3.0489 C 0 0 0 0 0 0 4.4993 -0.4721 -2.8781 C 0 0 0 0 0 0 -1.4318 9.6394 -3.0064 H 0 0 0 0 0 0 -3.1606 9.2206 -2.9243 H 0 0 0 0 0 0 -2.6516 10.9047 -2.9278 H 0 0 0 0 0 0 -2.1904 9.7361 1.4166 H 0 0 0 0 0 0 -1.6571 7.7287 2.7429 H 0 0 0 0 0 0 -1.2428 5.4524 -0.8982 H 0 0 0 0 0 0 -1.7701 7.4386 -2.2132 H 0 0 0 0 0 0 -0.9998 1.2120 2.5295 H 0 0 0 0 0 0 0.6291 1.6474 3.0884 H 0 0 0 0 0 0 2.2066 2.6923 1.3278 H 0 0 0 0 0 0 2.3461 0.9448 1.3428 H 0 0 0 0 0 0 3.3983 1.8589 -0.6813 H 0 0 0 0 0 0 1.9549 2.7322 -1.1182 H 0 0 0 0 0 0 2.2421 -0.3046 -0.9721 H 0 0 0 0 0 0 -0.0968 -0.4277 -1.7385 H 0 0 0 0 0 0 -0.2206 1.3109 -1.7683 H 0 0 0 0 0 0 0.2140 -0.4396 0.7132 H 0 0 0 0 0 0 -1.2358 0.4548 0.2965 H 0 0 0 0 0 0 1.8360 -0.2917 -3.4096 H 0 0 0 0 0 0 1.7353 1.4467 -3.4203 H 0 0 0 0 0 0 3.7244 2.7623 -3.6931 H 0 0 0 0 0 0 6.1824 2.8623 -3.9910 H 0 0 0 0 0 0 7.5748 0.8433 -3.5836 H 0 0 0 0 0 0 6.5029 -1.2876 -2.8824 H 0 0 0 0 0 0 4.0444 -1.4058 -2.5805 H 0 0 0 0 0 0 0.3893 1.6611 0.9390 N 0 3 0 0 0 0 -0.0014 2.4948 0.4941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02860560 > 30.3261 > 8.24889e-05 > 1 > ZINC02860560-1012 $$$$ ZINC02861641 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.8104 -10.4434 -0.8784 C 0 0 0 0 0 0 -0.4152 -8.9967 -1.1786 C 0 0 0 0 0 0 -0.9948 -8.1603 -0.1870 O 0 0 0 0 0 0 -0.6905 -6.8181 -0.2011 C 0 0 0 0 0 0 -1.1288 -6.0575 0.9003 C 0 0 0 0 0 0 -0.8704 -4.6764 0.9746 C 0 0 0 0 0 0 -0.1728 -4.0334 -0.0710 C 0 0 0 0 0 0 0.2779 -4.7880 -1.1770 C 0 0 0 0 0 0 0.0212 -6.1711 -1.2412 C 0 0 0 0 0 0 0.0410 -2.6249 -0.0270 N 0 0 0 0 0 0 -0.7659 -1.7355 -0.7813 C 0 0 0 0 0 0 -0.5974 -0.4503 -0.8764 N 0 0 0 0 0 0 0.4543 0.1255 -0.1552 C 0 0 0 0 0 0 0.6621 1.5181 -0.2359 C 0 0 0 0 0 0 1.7072 2.1226 0.4890 C 0 0 0 0 0 0 2.5509 1.3396 1.2993 C 0 0 0 0 0 0 2.3509 -0.0514 1.3843 C 0 0 0 0 0 0 1.3046 -0.6604 0.6583 C 0 0 0 0 0 0 1.0724 -2.1447 0.7220 C 0 0 0 0 0 0 1.7902 -2.8537 1.4277 O 0 0 0 0 0 0 -1.9488 -2.3758 -1.5219 C 0 0 0 0 0 0 -3.8643 -1.0788 -0.6035 C 0 0 0 0 0 0 -5.1646 -0.3014 -0.8883 C 0 0 0 0 0 0 -6.3404 -1.2195 -1.2669 C 0 0 0 0 0 0 -6.2523 -1.8228 -2.6754 C 0 0 0 0 0 0 -4.9374 -2.5633 -2.9699 C 0 0 0 0 0 0 -3.7341 -1.6081 -3.0843 C 0 0 0 0 0 0 -0.4522 -10.7495 0.1049 H 0 0 0 0 0 0 -1.8936 -10.5650 -0.8922 H 0 0 0 0 0 0 -0.3868 -11.1261 -1.6153 H 0 0 0 0 0 0 -0.7746 -8.7175 -2.1700 H 0 0 0 0 0 0 0.6722 -8.9045 -1.1691 H 0 0 0 0 0 0 -1.6569 -6.5503 1.7046 H 0 0 0 0 0 0 -1.2020 -4.1258 1.8440 H 0 0 0 0 0 0 0.8379 -4.3221 -1.9759 H 0 0 0 0 0 0 0.3868 -6.7203 -2.0961 H 0 0 0 0 0 0 0.0260 2.1367 -0.8527 H 0 0 0 0 0 0 1.8650 3.1901 0.4243 H 0 0 0 0 0 0 3.3537 1.8050 1.8545 H 0 0 0 0 0 0 3.0045 -0.6492 2.0059 H 0 0 0 0 0 0 -1.5526 -2.7870 -2.4512 H 0 0 0 0 0 0 -2.3832 -3.2127 -0.9739 H 0 0 0 0 0 0 -4.1135 -2.0038 -0.0798 H 0 0 0 0 0 0 -3.2659 -0.4974 0.1002 H 0 0 0 0 0 0 -5.0209 0.4939 -1.6212 H 0 0 0 0 0 0 -5.4494 0.2113 0.0327 H 0 0 0 0 0 0 -7.2686 -0.6482 -1.1997 H 0 0 0 0 0 0 -6.4437 -2.0177 -0.5296 H 0 0 0 0 0 0 -6.4129 -1.0410 -3.4201 H 0 0 0 0 0 0 -7.0858 -2.5161 -2.8051 H 0 0 0 0 0 0 -5.0619 -3.0648 -3.9317 H 0 0 0 0 0 0 -4.7605 -3.3625 -2.2485 H 0 0 0 0 0 0 -4.0631 -0.6498 -3.4903 H 0 0 0 0 0 0 -3.0396 -1.9887 -3.8351 H 0 0 0 0 0 0 -3.0152 -1.3685 -1.8001 N 0 3 0 0 0 0 -2.4832 -0.5177 -1.9546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02861641 > 65.4725 > 5.81678e-05 > 1 > ZINC02861641-1013 $$$$ ZINC02863630 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.3103 -5.0275 -1.9204 C 0 0 0 0 0 0 1.0527 -4.7921 -0.4201 C 0 0 0 0 0 0 3.4264 -4.8134 0.3969 C 0 0 0 0 0 0 3.3082 -6.1137 1.2099 C 0 0 0 0 0 0 2.3627 -2.6594 -0.1869 C 0 0 0 0 0 0 1.1261 -1.7550 -0.0213 C 0 0 0 0 0 0 1.4401 -0.2630 -0.2547 C 0 0 0 0 0 0 0.2836 0.5816 0.0148 N 0 0 0 0 0 0 -0.2016 0.8659 1.2296 C 0 0 0 0 0 0 0.2496 0.3732 2.2647 O 0 0 0 0 0 0 -1.3511 1.8309 1.2227 C 0 0 0 0 0 0 -1.9345 2.2992 2.4304 C 0 0 0 0 0 0 -2.9276 3.1367 2.0051 C 0 0 0 0 0 0 -2.9513 3.1718 0.6433 O 0 0 0 0 0 0 -1.9430 2.3353 0.1507 N 0 0 0 0 0 0 -3.9019 3.9431 2.7373 C 0 0 0 0 0 0 -3.9134 3.9479 4.1506 C 0 0 0 0 0 0 -4.8508 4.7239 4.8609 C 0 0 0 0 0 0 -5.7900 5.5060 4.1635 C 0 0 0 0 0 0 -5.7894 5.5106 2.7564 C 0 0 0 0 0 0 -4.8506 4.7336 2.0494 C 0 0 0 0 0 0 1.4054 -4.0961 -2.4788 H 0 0 0 0 0 0 2.2027 -5.6269 -2.1012 H 0 0 0 0 0 0 0.4746 -5.5719 -2.3634 H 0 0 0 0 0 0 0.8758 -5.7512 0.0668 H 0 0 0 0 0 0 0.1108 -4.2565 -0.2987 H 0 0 0 0 0 0 3.8361 -5.0222 -0.5925 H 0 0 0 0 0 0 4.1672 -4.1868 0.8973 H 0 0 0 0 0 0 2.7128 -6.8726 0.7017 H 0 0 0 0 0 0 4.2953 -6.5520 1.3670 H 0 0 0 0 0 0 2.8751 -5.9416 2.1962 H 0 0 0 0 0 0 2.7054 -2.6521 -1.2228 H 0 0 0 0 0 0 3.1732 -2.2204 0.3981 H 0 0 0 0 0 0 0.7258 -1.8847 0.9855 H 0 0 0 0 0 0 0.3356 -2.0526 -0.7114 H 0 0 0 0 0 0 1.7585 -0.0959 -1.2847 H 0 0 0 0 0 0 2.2654 0.0618 0.3831 H 0 0 0 0 0 0 -0.1740 1.0773 -0.7425 H 0 0 0 0 0 0 -1.6546 2.0531 3.4425 H 0 0 0 0 0 0 -3.1992 3.3546 4.7016 H 0 0 0 0 0 0 -4.8495 4.7203 5.9416 H 0 0 0 0 0 0 -6.5094 6.1025 4.7067 H 0 0 0 0 0 0 -6.5090 6.1111 2.2181 H 0 0 0 0 0 0 -4.8631 4.7489 0.9688 H 0 0 0 0 0 0 2.1449 -4.0573 0.2889 N 0 3 0 0 0 0 1.8236 -3.9569 1.2437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 45 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02863630 > 45.0428 > 0.000160956 > 1 > ZINC02863630-1014 $$$$ ZINC02867844 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.6377 -3.3107 -3.7632 C 0 0 0 0 0 0 2.4832 -4.0483 -2.7237 C 0 0 0 0 0 0 2.1804 -3.5051 -1.4471 O 0 0 0 0 0 0 2.7258 -4.0925 -0.3223 C 0 0 0 0 0 0 3.7421 -5.0809 -0.3955 C 0 0 0 0 0 0 4.2661 -5.6651 0.7712 C 0 0 0 0 0 0 3.7822 -5.2708 2.0282 C 0 0 0 0 0 0 2.7787 -4.2894 2.1104 C 0 0 0 0 0 0 2.2382 -3.6846 0.9510 C 0 0 0 0 0 0 1.1909 -2.6468 1.1077 C 0 0 0 0 0 0 1.1946 -1.4452 0.3819 C 0 0 0 0 0 0 0.1790 -0.4956 0.5851 C 0 0 0 0 0 0 -0.8593 -0.7971 1.5096 C 0 0 0 0 0 0 -1.9792 0.0488 1.7312 C 0 0 0 0 0 0 -2.9647 -0.2968 2.6738 C 0 0 0 0 0 0 -2.8512 -1.4937 3.3991 C 0 0 0 0 0 0 -1.7580 -2.3451 3.1638 C 0 0 0 0 0 0 -0.7641 -2.0266 2.2198 C 0 0 0 0 0 0 0.2424 -2.8977 2.0313 N 0 0 0 0 0 0 0.2679 0.7880 -0.1812 C 0 0 0 0 0 0 0.5222 0.8182 -1.3835 O 0 0 0 0 0 0 0.1854 1.9063 0.5497 N 0 0 0 0 0 0 0.2886 3.2497 -0.0075 C 0 0 0 0 0 0 1.7326 3.5769 -0.4617 C 0 0 0 0 0 0 1.6237 6.0577 -0.3161 C 0 0 0 0 0 0 3.1054 4.9778 -1.9502 C 0 0 0 0 0 0 1.8336 -3.6894 -4.7664 H 0 0 0 0 0 0 0.5742 -3.4373 -3.5588 H 0 0 0 0 0 0 1.8545 -2.2426 -3.7570 H 0 0 0 0 0 0 3.5418 -3.9176 -2.9526 H 0 0 0 0 0 0 2.2528 -5.1147 -2.7526 H 0 0 0 0 0 0 4.1403 -5.4152 -1.3408 H 0 0 0 0 0 0 5.0359 -6.4203 0.7005 H 0 0 0 0 0 0 4.1758 -5.7211 2.9285 H 0 0 0 0 0 0 2.4086 -3.9938 3.0815 H 0 0 0 0 0 0 1.9773 -1.2644 -0.3421 H 0 0 0 0 0 0 -2.1296 0.9574 1.1709 H 0 0 0 0 0 0 -3.8206 0.3460 2.8345 H 0 0 0 0 0 0 -3.6075 -1.7697 4.1211 H 0 0 0 0 0 0 -1.6756 -3.2772 3.7027 H 0 0 0 0 0 0 0.0051 1.7773 1.5373 H 0 0 0 0 0 0 -0.4077 3.3332 -0.8451 H 0 0 0 0 0 0 -0.0527 3.9486 0.7564 H 0 0 0 0 0 0 2.4111 3.5683 0.3937 H 0 0 0 0 0 0 2.0867 2.7913 -1.1312 H 0 0 0 0 0 0 2.3661 6.1043 0.4829 H 0 0 0 0 0 0 1.6979 6.9808 -0.8937 H 0 0 0 0 0 0 0.6340 6.0505 0.1413 H 0 0 0 0 0 0 3.2073 4.1536 -2.6588 H 0 0 0 0 0 0 3.1397 5.9036 -2.5273 H 0 0 0 0 0 0 3.9731 4.9614 -1.2880 H 0 0 0 0 0 0 1.8390 4.8725 -1.1838 N 0 3 0 0 0 0 1.1018 4.8691 -1.8778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 52 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 52 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02867844 > 2.19053 > 6.48367e-05 > 1 > ZINC02867844-1015 $$$$ ZINC02880847 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.3924 -3.1321 -1.1387 C 0 0 0 0 0 0 -5.0658 -3.0964 -0.4068 C 0 0 0 0 0 0 -4.8839 -3.8622 0.7603 C 0 0 0 0 0 0 -3.6469 -3.8385 1.4318 C 0 0 0 0 0 0 -2.5757 -3.0487 0.9550 C 0 0 0 0 0 0 -2.7624 -2.2833 -0.2283 C 0 0 0 0 0 0 -4.0030 -2.3141 -0.8998 C 0 0 0 0 0 0 -1.7462 -1.5389 -0.7713 O 0 0 0 0 0 0 -1.8002 -0.1612 -0.4444 C 0 0 0 0 0 0 -0.3644 0.3723 -0.5349 C 0 0 0 0 0 0 -0.2143 1.7931 0.0350 C 0 0 0 0 0 0 2.0050 1.6708 1.1475 C 0 0 0 0 0 0 3.4827 2.0834 1.0433 C 0 0 0 0 0 0 3.6445 3.6166 1.0160 C 0 0 0 0 0 0 2.7727 4.1968 -0.1110 C 0 0 0 0 0 0 1.3076 3.7420 0.0166 C 0 0 0 0 0 0 5.1163 4.0621 0.8823 C 0 0 0 0 0 0 5.9954 3.5335 2.0005 C 0 0 0 0 0 0 5.9153 4.1009 3.2900 C 0 0 0 0 0 0 6.7218 3.6050 4.3325 C 0 0 0 0 0 0 7.6125 2.5420 4.0899 C 0 0 0 0 0 0 7.6991 1.9764 2.8035 C 0 0 0 0 0 0 6.8934 2.4713 1.7597 C 0 0 0 0 0 0 -1.3019 -3.0378 1.7038 N 0 3 0 0 0 0 -0.9748 -4.0626 2.2918 O 0 0 0 0 0 0 -0.6467 -1.9978 1.7440 O 0 5 0 0 0 0 -6.4067 -3.9558 -1.8532 H 0 0 0 0 0 0 -7.2190 -3.2715 -0.4410 H 0 0 0 0 0 0 -6.5674 -2.2036 -1.6831 H 0 0 0 0 0 0 -5.6888 -4.4752 1.1427 H 0 0 0 0 0 0 -3.5179 -4.4312 2.3265 H 0 0 0 0 0 0 -4.1321 -1.7445 -1.8088 H 0 0 0 0 0 0 -2.1925 -0.0154 0.5646 H 0 0 0 0 0 0 -2.4619 0.3638 -1.1348 H 0 0 0 0 0 0 -0.0380 0.3388 -1.5753 H 0 0 0 0 0 0 0.2803 -0.3205 0.0043 H 0 0 0 0 0 0 -0.8248 2.4621 -0.5745 H 0 0 0 0 0 0 -0.6225 1.8467 1.0465 H 0 0 0 0 0 0 1.5999 1.9913 2.1095 H 0 0 0 0 0 0 1.9465 0.5820 1.1383 H 0 0 0 0 0 0 3.9356 1.6432 0.1532 H 0 0 0 0 0 0 4.0251 1.6634 1.8928 H 0 0 0 0 0 0 3.2729 4.0097 1.9647 H 0 0 0 0 0 0 3.1728 3.9001 -1.0824 H 0 0 0 0 0 0 2.8185 5.2874 -0.0882 H 0 0 0 0 0 0 0.7382 4.1463 -0.8223 H 0 0 0 0 0 0 0.8655 4.1578 0.9245 H 0 0 0 0 0 0 5.5268 3.7436 -0.0773 H 0 0 0 0 0 0 5.1821 5.1516 0.8877 H 0 0 0 0 0 0 5.2410 4.9218 3.4874 H 0 0 0 0 0 0 6.6636 4.0434 5.3188 H 0 0 0 0 0 0 8.2354 2.1653 4.8891 H 0 0 0 0 0 0 8.3898 1.1660 2.6178 H 0 0 0 0 0 0 6.9749 2.0309 0.7765 H 0 0 0 0 0 0 1.1999 2.2576 0.0390 N 0 3 0 0 0 0 1.6129 1.9331 -0.8250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 55 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 55 56 1 0 0 0 M CHG 3 24 1 26 -1 55 1 M END > ZINC02880847 > 70.2064 > 0.000101853 > 1 > ZINC02880847-1016 $$$$ ZINC02881239 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -9.6057 -6.7094 4.5012 C 0 0 0 0 0 0 -9.8456 -5.7772 3.4737 C 0 0 0 0 0 0 -9.1472 -5.8756 2.2547 C 0 0 0 0 0 0 -8.2034 -6.9071 2.0602 C 0 0 0 0 0 0 -7.9695 -7.8426 3.0906 C 0 0 0 0 0 0 -8.6690 -7.7428 4.3088 C 0 0 0 0 0 0 -7.4394 -7.0103 0.7531 C 0 0 0 0 0 0 -5.9730 -6.5450 0.8787 C 0 0 0 0 0 0 -5.2160 -6.6927 -0.4521 C 0 0 0 0 0 0 -3.7568 -6.2188 -0.3272 C 0 0 0 0 0 0 -4.3770 -4.6457 1.4612 C 0 0 0 0 0 0 -5.8465 -5.0902 1.3730 C 0 0 0 0 0 0 -2.2845 -4.2935 0.1593 C 0 0 0 0 0 0 -2.2225 -2.7558 0.1362 C 0 0 0 0 0 0 -0.7925 -2.2079 0.0426 C 0 0 0 0 0 0 -0.9123 -0.7971 0.0208 O 0 0 0 0 0 0 0.2274 -0.0208 -0.0579 C 0 0 0 0 0 0 1.5375 -0.5620 -0.1160 C 0 0 0 0 0 0 2.6597 0.2852 -0.1951 C 0 0 0 0 0 0 2.4920 1.6813 -0.2174 C 0 0 0 0 0 0 1.1981 2.2307 -0.1603 C 0 0 0 0 0 0 0.0698 1.3879 -0.0810 C 0 0 0 0 0 0 -1.2568 1.9880 -0.0238 C 0 0 0 0 0 0 -2.3122 2.4615 0.0217 N 0 0 0 0 0 0 -10.1468 -6.6368 5.4342 H 0 0 0 0 0 0 -10.5718 -4.9902 3.6205 H 0 0 0 0 0 0 -9.3464 -5.1565 1.4733 H 0 0 0 0 0 0 -7.2590 -8.6447 2.9526 H 0 0 0 0 0 0 -8.4936 -8.4629 5.0955 H 0 0 0 0 0 0 -7.9599 -6.4329 -0.0127 H 0 0 0 0 0 0 -7.4781 -8.0492 0.4207 H 0 0 0 0 0 0 -5.4906 -7.1925 1.6140 H 0 0 0 0 0 0 -5.7261 -6.1300 -1.2363 H 0 0 0 0 0 0 -5.2335 -7.7365 -0.7724 H 0 0 0 0 0 0 -3.2725 -6.3082 -1.3015 H 0 0 0 0 0 0 -3.2097 -6.8729 0.3550 H 0 0 0 0 0 0 -3.8620 -5.2230 2.2318 H 0 0 0 0 0 0 -4.3504 -3.6049 1.7847 H 0 0 0 0 0 0 -6.4040 -4.4219 0.7144 H 0 0 0 0 0 0 -6.3044 -4.9873 2.3590 H 0 0 0 0 0 0 -1.7613 -4.6599 -0.7262 H 0 0 0 0 0 0 -1.7398 -4.6876 1.0196 H 0 0 0 0 0 0 -2.6816 -2.3349 1.0310 H 0 0 0 0 0 0 -2.7937 -2.3728 -0.7111 H 0 0 0 0 0 0 -0.3048 -2.5636 -0.8666 H 0 0 0 0 0 0 -0.2041 -2.5293 0.9039 H 0 0 0 0 0 0 1.7154 -1.6258 -0.1015 H 0 0 0 0 0 0 3.6545 -0.1358 -0.2388 H 0 0 0 0 0 0 3.3543 2.3309 -0.2780 H 0 0 0 0 0 0 1.0731 3.3048 -0.1777 H 0 0 0 0 0 0 -3.6806 -4.8121 0.1546 N 0 3 0 0 0 0 -4.1921 -4.2585 -0.5199 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 51 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02881239 > 62.4718 > 7.17262e-05 > 1 > ZINC02881239-1017 $$$$ ZINC02881333 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 7.4353 3.5755 4.3832 C 0 0 0 0 0 0 7.6227 2.6506 3.3383 C 0 0 0 0 0 0 6.9026 2.7893 2.1359 C 0 0 0 0 0 0 5.9896 3.8539 1.9755 C 0 0 0 0 0 0 5.8085 4.7818 3.0232 C 0 0 0 0 0 0 6.5295 4.6417 4.2248 C 0 0 0 0 0 0 5.2024 4.0008 0.6866 C 0 0 0 0 0 0 3.7217 3.5920 0.8390 C 0 0 0 0 0 0 2.9462 3.7718 -0.4772 C 0 0 0 0 0 0 1.4724 3.3544 -0.3257 C 0 0 0 0 0 0 2.0638 1.7555 1.4491 C 0 0 0 0 0 0 3.5478 2.1423 1.3339 C 0 0 0 0 0 0 -0.0649 1.4892 0.1872 C 0 0 0 0 0 0 -0.1967 -0.0452 0.1812 C 0 0 0 0 0 0 -1.6559 -0.5115 0.1081 C 0 0 0 0 0 0 -1.6491 -1.9290 0.0973 O 0 0 0 0 0 0 -2.8561 -2.5928 -0.0053 C 0 0 0 0 0 0 -4.1117 -1.9323 -0.0456 C 0 0 0 0 0 0 -5.3071 -2.6681 -0.1476 C 0 0 0 0 0 0 -5.2665 -4.0711 -0.2091 C 0 0 0 0 0 0 -4.0287 -4.7370 -0.1688 C 0 0 0 0 0 0 -2.8219 -4.0076 -0.0696 C 0 0 0 0 0 0 -1.4811 -4.7319 -0.0193 C 0 0 0 0 0 0 -1.5505 -6.1146 -0.3160 O 0 0 0 0 0 0 7.9932 3.4722 5.3033 H 0 0 0 0 0 0 8.3257 1.8386 3.4589 H 0 0 0 0 0 0 7.0619 2.0755 1.3406 H 0 0 0 0 0 0 5.1225 5.6089 2.9112 H 0 0 0 0 0 0 6.3946 5.3560 5.0247 H 0 0 0 0 0 0 5.6833 3.4113 -0.0958 H 0 0 0 0 0 0 5.2749 5.0407 0.3631 H 0 0 0 0 0 0 3.2787 4.2560 1.5843 H 0 0 0 0 0 0 3.4193 3.1917 -1.2718 H 0 0 0 0 0 0 2.9979 4.8148 -0.7961 H 0 0 0 0 0 0 0.9737 3.4647 -1.2905 H 0 0 0 0 0 0 0.9638 4.0279 0.3674 H 0 0 0 0 0 0 1.5860 2.3517 2.2293 H 0 0 0 0 0 0 2.0020 0.7162 1.7723 H 0 0 0 0 0 0 4.0665 1.4542 0.6642 H 0 0 0 0 0 0 4.0194 2.0198 2.3111 H 0 0 0 0 0 0 -0.5855 1.8701 -0.6937 H 0 0 0 0 0 0 -0.5791 1.9149 1.0513 H 0 0 0 0 0 0 0.3430 -0.4647 -0.6692 H 0 0 0 0 0 0 0.2488 -0.4795 1.0763 H 0 0 0 0 0 0 -2.2124 -0.1423 0.9714 H 0 0 0 0 0 0 -2.1279 -0.1286 -0.7986 H 0 0 0 0 0 0 -4.1949 -0.8584 0.0021 H 0 0 0 0 0 0 -6.2589 -2.1574 -0.1775 H 0 0 0 0 0 0 -6.1825 -4.6397 -0.2864 H 0 0 0 0 0 0 -4.0129 -5.8166 -0.2150 H 0 0 0 0 0 0 -0.7962 -4.2630 -0.7267 H 0 0 0 0 0 0 -1.0543 -4.6040 0.9761 H 0 0 0 0 0 0 -0.6875 -6.4927 -0.2414 H 0 0 0 0 0 0 1.3505 1.9506 0.1558 N 0 3 0 0 0 0 1.8259 1.3792 -0.5298 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 54 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02881333 > 56.0168 > 7.1671e-05 > 1 > ZINC02881333-1018 $$$$ ZINC02883663 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.4673 4.7767 -0.3718 C 0 0 0 0 0 0 -5.2235 3.3776 -0.3676 O 0 0 0 0 0 0 -3.9206 2.9402 -0.2872 C 0 0 0 0 0 0 -3.7160 1.5479 -0.2909 C 0 0 0 0 0 0 -2.4183 1.0079 -0.2122 C 0 0 0 0 0 0 -1.2906 1.8543 -0.1270 C 0 0 0 0 0 0 -1.4927 3.2557 -0.1231 C 0 0 0 0 0 0 -2.7936 3.7932 -0.2023 C 0 0 0 0 0 0 0.0656 1.2432 -0.0451 C 0 0 0 0 0 0 0.2662 0.0301 -0.0506 O 0 0 0 0 0 0 1.2738 2.1858 0.0544 C 0 0 0 0 0 0 2.6147 1.4184 0.1361 C 0 0 0 0 0 0 4.0972 3.1943 -0.7838 C 0 0 0 0 0 0 5.2874 4.1142 -0.4610 C 0 0 0 0 0 0 6.4459 3.3390 -0.0229 N 0 0 0 0 0 0 6.1872 2.4371 1.0955 C 0 0 0 0 0 0 4.9926 1.5154 0.7854 C 0 0 0 0 0 0 7.6178 3.3145 -0.7092 C 0 0 0 0 0 0 8.8408 3.3433 -0.0014 C 0 0 0 0 0 0 10.0697 3.3203 -0.6893 C 0 0 0 0 0 0 10.0905 3.2629 -2.0952 C 0 0 0 0 0 0 8.8796 3.2249 -2.8116 C 0 0 0 0 0 0 7.6498 3.2477 -2.1270 C 0 0 0 0 0 0 6.4980 3.1717 -2.8399 F 0 0 0 0 0 0 -5.1158 5.2456 0.5482 H 0 0 0 0 0 0 -4.9970 5.2610 -1.2286 H 0 0 0 0 0 0 -6.5405 4.9541 -0.4420 H 0 0 0 0 0 0 -4.5691 0.8872 -0.3557 H 0 0 0 0 0 0 -2.2993 -0.0673 -0.2183 H 0 0 0 0 0 0 -0.6675 3.9475 -0.0608 H 0 0 0 0 0 0 -2.9056 4.8669 -0.1968 H 0 0 0 0 0 0 1.2527 2.8387 -0.8176 H 0 0 0 0 0 0 1.1378 2.8083 0.9390 H 0 0 0 0 0 0 2.5527 0.7030 0.9595 H 0 0 0 0 0 0 2.7665 0.8252 -0.7688 H 0 0 0 0 0 0 4.3191 2.5965 -1.6700 H 0 0 0 0 0 0 3.2348 3.8130 -1.0323 H 0 0 0 0 0 0 5.0197 4.8127 0.3338 H 0 0 0 0 0 0 5.5315 4.7386 -1.3228 H 0 0 0 0 0 0 5.9973 3.0289 1.9928 H 0 0 0 0 0 0 7.0651 1.8253 1.3135 H 0 0 0 0 0 0 4.7648 0.9145 1.6676 H 0 0 0 0 0 0 5.2689 0.8162 -0.0069 H 0 0 0 0 0 0 8.8505 3.4037 1.0769 H 0 0 0 0 0 0 10.9993 3.3521 -0.1378 H 0 0 0 0 0 0 11.0337 3.2463 -2.6239 H 0 0 0 0 0 0 8.8914 3.1721 -3.8904 H 0 0 0 0 0 0 3.7954 2.2945 0.3635 N 0 3 0 0 0 0 3.5906 2.8983 1.1464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02883663 > 68.0824 > 9.64791e-05 > 1 > ZINC02883663-1019 $$$$ ZINC02884186 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.5308 -3.1566 3.3643 C 0 0 0 0 0 0 3.1838 -3.5146 3.5588 C 0 0 0 0 0 0 2.1636 -2.5624 3.3687 C 0 0 0 0 0 0 2.4862 -1.2369 2.9878 C 0 0 0 0 0 0 3.8394 -0.8910 2.7824 C 0 0 0 0 0 0 4.8576 -1.8447 2.9739 C 0 0 0 0 0 0 1.5125 -0.2291 2.7553 N 0 0 0 0 0 0 0.2365 -0.1677 3.1676 C 0 0 0 0 0 0 -0.2665 -0.9409 3.9879 O 0 0 0 0 0 0 -0.5115 1.0444 2.6875 C 0 0 0 0 0 0 -0.3800 1.6385 1.3795 C 0 0 0 0 0 0 -1.1750 2.7454 1.2279 C 0 0 0 0 0 0 -2.1145 3.0739 2.6467 S 0 0 0 0 0 0 -1.4541 1.6800 3.4805 C 0 0 0 0 0 0 -1.8364 1.2781 4.7251 N 0 0 0 0 0 0 -2.6550 1.8709 5.6067 C 0 0 0 0 0 0 -3.1729 2.9795 5.4788 O 0 0 0 0 0 0 -2.9502 1.1122 6.8944 C 0 0 0 0 0 0 -5.4376 1.3085 7.1448 C 0 0 0 0 0 0 -6.3653 1.7131 8.2878 C 0 0 0 0 0 0 -5.4950 1.5196 9.5289 C 0 0 0 0 0 0 -4.0594 1.7854 9.0508 C 0 0 0 0 0 0 -1.2821 3.5941 0.0022 C 0 0 0 0 0 0 -0.1536 3.3021 -1.0003 C 0 0 0 0 0 0 0.1178 1.7912 -1.1139 C 0 0 0 0 0 0 0.5013 1.1674 0.2433 C 0 0 0 0 0 0 5.3123 -3.8894 3.5089 H 0 0 0 0 0 0 2.9317 -4.5243 3.8495 H 0 0 0 0 0 0 1.1406 -2.8774 3.5107 H 0 0 0 0 0 0 4.1146 0.1095 2.4814 H 0 0 0 0 0 0 5.8918 -1.5713 2.8194 H 0 0 0 0 0 0 1.8205 0.5656 2.2184 H 0 0 0 0 0 0 -1.4500 0.3738 4.9803 H 0 0 0 0 0 0 -3.1401 0.0551 6.7015 H 0 0 0 0 0 0 -2.0556 1.1782 7.5158 H 0 0 0 0 0 0 -5.7351 1.7460 6.1897 H 0 0 0 0 0 0 -5.4494 0.2224 7.0346 H 0 0 0 0 0 0 -7.2843 1.1247 8.3174 H 0 0 0 0 0 0 -6.6488 2.7628 8.1886 H 0 0 0 0 0 0 -5.5821 0.4897 9.8809 H 0 0 0 0 0 0 -5.7921 2.1695 10.3541 H 0 0 0 0 0 0 -3.3812 1.0323 9.4567 H 0 0 0 0 0 0 -3.7057 2.7617 9.3867 H 0 0 0 0 0 0 -1.2797 4.6513 0.2705 H 0 0 0 0 0 0 -2.2446 3.4014 -0.4733 H 0 0 0 0 0 0 0.7597 3.7953 -0.6645 H 0 0 0 0 0 0 -0.3932 3.7312 -1.9741 H 0 0 0 0 0 0 0.8961 1.5941 -1.8522 H 0 0 0 0 0 0 -0.7855 1.3058 -1.4868 H 0 0 0 0 0 0 0.4707 0.0807 0.1507 H 0 0 0 0 0 0 1.5382 1.4299 0.4547 H 0 0 0 0 0 0 -4.0961 1.7663 7.5690 N 0 3 0 0 0 0 -4.0212 2.7262 7.2367 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02884186 > 37.772 > 8.80975e-05 > 1 > ZINC02884186-1020 $$$$ ZINC02885327 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.4135 10.9485 0.2301 C 0 0 0 0 0 0 9.5901 10.6679 -0.7920 C 0 0 0 0 0 0 9.3926 9.2851 -1.3770 C 0 0 0 0 0 0 7.7151 7.4492 -1.5864 C 0 0 1 0 0 0 7.9491 7.3808 -2.6505 H 0 0 0 0 0 0 8.2872 6.2599 -0.8044 C 0 0 0 0 0 0 7.0375 5.4924 -0.3872 C 0 0 0 0 0 0 7.1166 4.4485 0.2494 O 0 0 0 0 0 0 5.9183 6.1331 -0.7687 N 0 0 0 0 0 0 6.2219 7.2705 -1.4115 C 0 0 0 0 0 0 5.4709 8.1848 -1.7428 O 0 0 0 0 0 0 4.5876 5.6675 -0.5178 C 0 0 0 0 0 0 3.5929 6.5419 -0.0136 C 0 0 0 0 0 0 2.2867 6.0758 0.2288 C 0 0 0 0 0 0 1.9500 4.7346 -0.0292 C 0 0 0 0 0 0 2.9348 3.8548 -0.5224 C 0 0 0 0 0 0 4.2414 4.3169 -0.7682 C 0 0 0 0 0 0 0.6742 4.3035 0.2269 O 0 0 0 0 0 0 -0.0143 3.7090 -0.7989 C 0 0 0 0 0 0 -0.3024 4.4166 -1.9858 C 0 0 0 0 0 0 -1.0164 3.7911 -3.0268 C 0 0 0 0 0 0 -1.4485 2.4581 -2.8826 C 0 0 0 0 0 0 -1.1690 1.7523 -1.6960 C 0 0 0 0 0 0 -0.4552 2.3785 -0.6553 C 0 0 0 0 0 0 11.0102 10.1903 0.7195 H 0 0 0 0 0 0 10.5131 11.9614 0.5997 H 0 0 0 0 0 0 9.0287 11.4788 -1.2399 H 0 0 0 0 0 0 10.1441 8.6019 -0.9763 H 0 0 0 0 0 0 9.5374 9.3305 -2.4581 H 0 0 0 0 0 0 8.8536 6.5472 0.0821 H 0 0 0 0 0 0 8.9159 5.6219 -1.4276 H 0 0 0 0 0 0 3.8095 7.5784 0.1980 H 0 0 0 0 0 0 1.5331 6.7467 0.6155 H 0 0 0 0 0 0 2.6848 2.8205 -0.7115 H 0 0 0 0 0 0 4.9700 3.6130 -1.1452 H 0 0 0 0 0 0 0.0234 5.4403 -2.0957 H 0 0 0 0 0 0 -1.2369 4.3346 -3.9340 H 0 0 0 0 0 0 -1.9994 1.9785 -3.6793 H 0 0 0 0 0 0 -1.5057 0.7319 -1.5818 H 0 0 0 0 0 0 -0.2453 1.8388 0.2566 H 0 0 0 0 0 0 8.0389 8.7929 -1.0524 N 0 3 0 0 0 0 7.3478 9.4134 -1.4645 H 0 0 0 0 0 0 7.8908 8.8195 -0.0530 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 4 41 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 M CHG 1 41 1 M END > ZINC02885327 > 4_S_41_10_6_5 > 28.6735 > 0.000132868 > 1 > 4_S_41_10_6_5 > 4_S_41_10_6_5 > ZINC02885327-1021 $$$$ ZINC02886240 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.8441 5.6472 -1.6513 C 0 0 0 0 0 0 -4.0476 4.2446 -1.6152 O 0 0 0 0 0 0 -3.1210 3.4487 -1.0531 C 0 0 0 0 0 0 -2.0741 3.8834 -0.5590 O 0 0 0 0 0 0 -3.4839 1.9847 -1.0846 C 0 0 0 0 0 0 -4.7396 1.6038 -1.6260 C 0 0 0 0 0 0 -5.1405 0.2575 -1.6713 C 0 0 0 0 0 0 -4.2937 -0.7401 -1.1677 C 0 0 0 0 0 0 -3.0445 -0.3923 -0.6276 C 0 0 0 0 0 0 -2.6147 0.9592 -0.5888 C 0 0 0 0 0 0 -1.3479 1.3180 -0.0327 N 0 0 0 0 0 0 -0.2529 0.5761 0.1947 C 0 0 0 0 0 0 -0.1410 -0.6310 -0.0154 O 0 0 0 0 0 0 0.9673 1.2976 0.7551 C 0 0 0 0 0 0 2.9052 0.3065 1.9735 C 0 0 0 0 0 0 3.9474 -0.8220 1.9110 C 0 0 0 0 0 0 4.7631 -0.7391 0.6979 N 0 0 0 0 0 0 4.0091 -0.6359 -0.5527 C 0 0 0 0 0 0 2.9624 0.4891 -0.4899 C 0 0 0 0 0 0 6.1055 -0.9375 0.7168 C 0 0 0 0 0 0 6.7374 -1.7048 -0.2899 C 0 0 0 0 0 0 8.1308 -1.9086 -0.2699 C 0 0 0 0 0 0 8.9118 -1.3459 0.7557 C 0 0 0 0 0 0 8.2959 -0.5795 1.7616 C 0 0 0 0 0 0 6.9022 -0.3772 1.7426 C 0 0 0 0 0 0 -3.7533 6.0535 -0.6431 H 0 0 0 0 0 0 -2.9409 5.8955 -2.2102 H 0 0 0 0 0 0 -4.6897 6.1326 -2.1385 H 0 0 0 0 0 0 -5.4284 2.3397 -2.0163 H 0 0 0 0 0 0 -6.1029 -0.0083 -2.0864 H 0 0 0 0 0 0 -4.6047 -1.7750 -1.1920 H 0 0 0 0 0 0 -2.4401 -1.1968 -0.2388 H 0 0 0 0 0 0 -1.2593 2.3179 0.1223 H 0 0 0 0 0 0 1.1755 2.2087 0.1912 H 0 0 0 0 0 0 0.7328 1.5961 1.7782 H 0 0 0 0 0 0 3.4036 1.2646 2.1319 H 0 0 0 0 0 0 2.2480 0.1420 2.8291 H 0 0 0 0 0 0 3.4463 -1.7919 1.9147 H 0 0 0 0 0 0 4.5590 -0.8111 2.8141 H 0 0 0 0 0 0 3.5290 -1.5950 -0.7567 H 0 0 0 0 0 0 4.6794 -0.4410 -1.3923 H 0 0 0 0 0 0 2.3449 0.4608 -1.3895 H 0 0 0 0 0 0 3.4657 1.4576 -0.4801 H 0 0 0 0 0 0 6.1660 -2.1658 -1.0815 H 0 0 0 0 0 0 8.6018 -2.5022 -1.0405 H 0 0 0 0 0 0 9.9817 -1.5029 0.7711 H 0 0 0 0 0 0 8.8959 -0.1440 2.5479 H 0 0 0 0 0 0 6.4656 0.2305 2.5200 H 0 0 0 0 0 0 2.1146 0.3585 0.7206 N 0 3 0 0 0 0 1.6470 -0.5403 0.6223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02886240 > 28.9521 > 0.000131792 > 1 > ZINC02886240-1022 $$$$ ZINC02887852 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.5329 0.6401 -0.6806 C 0 0 0 0 0 0 1.3787 1.6409 -0.4960 C 0 0 0 0 0 0 0.0149 0.9777 -0.2565 C 0 0 0 0 0 0 -0.0707 -0.2496 -0.2252 O 0 0 0 0 0 0 -1.1657 1.8739 -0.0695 C 0 0 0 0 0 0 -1.0597 3.2847 -0.1019 C 0 0 0 0 0 0 -2.1985 4.0957 0.0793 C 0 0 0 0 0 0 -3.4705 3.5108 0.2970 C 0 0 0 0 0 0 -3.5730 2.1072 0.3289 C 0 0 0 0 0 0 -2.4363 1.2968 0.1484 C 0 0 0 0 0 0 -4.6351 4.2228 0.4827 O 0 0 0 0 0 0 -4.5709 5.6389 0.4724 C 0 0 0 0 0 0 -6.0066 6.1304 0.7065 C 0 0 1 0 0 0 -6.4425 5.5774 1.5411 H 0 0 0 0 0 0 -6.1032 7.6452 0.9571 C 0 0 0 0 0 0 -7.6432 9.4885 0.2925 C 0 0 0 0 0 0 -9.0574 9.7218 -0.2549 C 0 0 0 0 0 0 -10.1295 9.2329 0.7011 C 0 0 0 0 0 0 -11.4556 9.6872 0.5477 C 0 0 0 0 0 0 -12.4674 9.2177 1.4055 C 0 0 0 0 0 0 -12.1589 8.2899 2.4171 C 0 0 0 0 0 0 -10.8372 7.8317 2.5739 C 0 0 0 0 0 0 -9.8158 8.2988 1.7195 C 0 0 0 0 0 0 -8.3904 7.8048 1.9271 C 0 0 0 0 0 0 -6.7626 5.8842 -0.4650 O 0 0 0 0 0 0 3.4765 1.1592 -0.8474 H 0 0 0 0 0 0 2.6531 0.0075 0.2000 H 0 0 0 0 0 0 2.3575 -0.0131 -1.5365 H 0 0 0 0 0 0 1.3035 2.2720 -1.3812 H 0 0 0 0 0 0 1.5978 2.2921 0.3497 H 0 0 0 0 0 0 -0.1076 3.7674 -0.2658 H 0 0 0 0 0 0 -2.0623 5.1652 0.0447 H 0 0 0 0 0 0 -4.5333 1.6405 0.4941 H 0 0 0 0 0 0 -2.5447 0.2206 0.1779 H 0 0 0 0 0 0 -3.9228 5.9804 1.2817 H 0 0 0 0 0 0 -4.1724 6.0170 -0.4712 H 0 0 0 0 0 0 -5.7240 7.9153 1.9444 H 0 0 0 0 0 0 -5.4622 8.1492 0.2313 H 0 0 0 0 0 0 -7.4378 10.1757 1.1157 H 0 0 0 0 0 0 -6.9215 9.7105 -0.4952 H 0 0 0 0 0 0 -9.1876 9.2020 -1.2058 H 0 0 0 0 0 0 -9.2070 10.7836 -0.4597 H 0 0 0 0 0 0 -11.7107 10.3940 -0.2303 H 0 0 0 0 0 0 -13.4838 9.5673 1.2861 H 0 0 0 0 0 0 -12.9401 7.9316 3.0736 H 0 0 0 0 0 0 -10.6203 7.1226 3.3609 H 0 0 0 0 0 0 -8.4191 6.7310 2.1178 H 0 0 0 0 0 0 -7.9956 8.2819 2.8259 H 0 0 0 0 0 0 -6.5654 4.9927 -0.7474 H 0 0 0 0 0 0 -7.5063 8.0909 0.7686 N 0 3 2 0 0 0 -7.8162 7.4812 0.0144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 50 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02887852 > 13_R_25_12_15_14 > 50_R_15_24_16_51 > 37.2144 > 9.92535e-05 > 1 > 13_R_25_12_15_14 > 50_R_15_24_16_51 > 13_R_25_12_15_14 > 50_R_15_24_16_51 > ZINC02887852-1023 $$$$ ZINC02887855 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.4831 0.8061 1.6335 C 0 0 0 0 0 0 1.3292 1.7741 1.3184 C 0 0 0 0 0 0 -0.0580 1.1169 1.3498 C 0 0 0 0 0 0 -0.1605 -0.0820 1.6082 O 0 0 0 0 0 0 -1.2396 1.9835 1.0589 C 0 0 0 0 0 0 -1.1145 3.3603 0.7571 C 0 0 0 0 0 0 -2.2551 4.1440 0.4880 C 0 0 0 0 0 0 -3.5480 3.5652 0.5155 C 0 0 0 0 0 0 -3.6695 2.1954 0.8159 C 0 0 0 0 0 0 -2.5311 1.4121 1.0843 C 0 0 0 0 0 0 -4.7158 4.2524 0.2671 O 0 0 0 0 0 0 -4.6343 5.6306 -0.0544 C 0 0 0 0 0 0 -6.0788 6.1007 -0.2766 C 0 0 2 0 0 0 -6.5927 5.3872 -0.9240 H 0 0 0 0 0 0 -6.1790 7.5213 -0.8582 C 0 0 0 0 0 0 -8.5339 7.5877 -1.6774 C 0 0 0 0 0 0 -9.9621 7.8169 -1.1668 C 0 0 0 0 0 0 -10.1565 9.2225 -0.6281 C 0 0 0 0 0 0 -11.4624 9.7301 -0.4688 C 0 0 0 0 0 0 -11.6601 11.0194 0.0591 C 0 0 0 0 0 0 -10.5543 11.8048 0.4332 C 0 0 0 0 0 0 -9.2485 11.3027 0.2779 C 0 0 0 0 0 0 -9.0407 10.0117 -0.2525 C 0 0 0 0 0 0 -7.6163 9.5026 -0.4310 C 0 0 0 0 0 0 -6.7341 6.1486 0.9777 O 0 0 0 0 0 0 2.3746 0.3711 2.6280 H 0 0 0 0 0 0 2.5192 -0.0142 0.9151 H 0 0 0 0 0 0 3.4437 1.3196 1.5990 H 0 0 0 0 0 0 1.4820 2.2081 0.3306 H 0 0 0 0 0 0 1.3384 2.5925 2.0379 H 0 0 0 0 0 0 -0.1461 3.8375 0.7271 H 0 0 0 0 0 0 -2.1037 5.1884 0.2643 H 0 0 0 0 0 0 -4.6459 1.7336 0.8417 H 0 0 0 0 0 0 -2.6544 0.3615 1.3121 H 0 0 0 0 0 0 -4.1506 6.2015 0.7408 H 0 0 0 0 0 0 -4.0551 5.7577 -0.9709 H 0 0 0 0 0 0 -5.4739 8.1603 -0.3225 H 0 0 0 0 0 0 -5.8873 7.5498 -1.9097 H 0 0 0 0 0 0 -8.3731 8.1391 -2.6060 H 0 0 0 0 0 0 -8.4051 6.5303 -1.9115 H 0 0 0 0 0 0 -10.1987 7.1107 -0.3689 H 0 0 0 0 0 0 -10.6791 7.6302 -1.9686 H 0 0 0 0 0 0 -12.3233 9.1359 -0.7439 H 0 0 0 0 0 0 -12.6625 11.4068 0.1806 H 0 0 0 0 0 0 -10.7115 12.7949 0.8389 H 0 0 0 0 0 0 -8.4121 11.9241 0.5669 H 0 0 0 0 0 0 -7.0369 9.7587 0.4581 H 0 0 0 0 0 0 -7.1672 10.0308 -1.2741 H 0 0 0 0 0 0 -6.5159 5.3422 1.4419 H 0 0 0 0 0 0 -7.5547 8.0381 -0.6589 N 0 3 2 0 0 0 -7.8128 7.5950 0.2211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 50 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02887855 > 13_S_25_12_15_14 > 50_R_15_24_16_51 > 37.1473 > 7.40302e-05 > 1 > 13_S_25_12_15_14 > 50_R_15_24_16_51 > 13_S_25_12_15_14 > 50_R_15_24_16_51 > ZINC02887855-1024 $$$$ ZINC02888924 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 11.7726 -7.6700 -3.8670 C 0 0 0 0 0 0 12.0943 -6.6770 -2.9222 C 0 0 0 0 0 0 11.4006 -6.6169 -1.6980 C 0 0 0 0 0 0 10.3798 -7.5501 -1.4156 C 0 0 0 0 0 0 10.0640 -8.5471 -2.3630 C 0 0 0 0 0 0 10.7587 -8.6057 -3.5866 C 0 0 0 0 0 0 9.6209 -7.4824 -0.1031 C 0 0 0 0 0 0 8.1866 -6.9356 -0.2669 C 0 0 0 0 0 0 7.4434 -6.8834 1.0789 C 0 0 0 0 0 0 6.0170 -6.3291 0.9146 C 0 0 0 0 0 0 6.7079 -5.0115 -1.0440 C 0 0 0 0 0 0 8.1469 -5.5397 -0.9204 C 0 0 0 0 0 0 4.6602 -4.3900 0.2250 C 0 0 0 0 0 0 4.6444 -2.8619 -0.0315 C 0 0 0 0 0 0 3.2300 -2.2803 0.0727 C 0 0 0 0 0 0 2.2962 -3.0442 0.2971 O 0 0 0 0 0 0 3.1111 -0.9528 -0.1064 N 0 0 0 0 0 0 1.9395 -0.1445 -0.0653 C 0 0 0 0 0 0 0.7286 -0.5390 0.5550 C 0 0 0 0 0 0 -0.3777 0.3318 0.5727 C 0 0 0 0 0 0 -0.2917 1.6063 -0.0156 C 0 0 0 0 0 0 0.9124 2.0050 -0.6491 C 0 0 0 0 0 0 2.0200 1.1359 -0.6547 C 0 0 0 0 0 0 1.0300 3.2348 -1.2552 O 0 0 0 0 0 0 -0.2109 3.8869 -1.5084 C 0 0 0 0 0 0 -1.1017 3.8031 -0.2587 C 0 0 0 0 0 0 -1.3854 2.4388 0.0329 O 0 0 0 0 0 0 12.3100 -7.7196 -4.8037 H 0 0 0 0 0 0 12.8799 -5.9660 -3.1359 H 0 0 0 0 0 0 11.6633 -5.8536 -0.9800 H 0 0 0 0 0 0 9.2936 -9.2760 -2.1566 H 0 0 0 0 0 0 10.5202 -9.3731 -4.3094 H 0 0 0 0 0 0 10.1841 -6.8717 0.6044 H 0 0 0 0 0 0 9.5948 -8.4861 0.3248 H 0 0 0 0 0 0 7.6507 -7.6265 -0.9211 H 0 0 0 0 0 0 8.0019 -6.2735 1.7914 H 0 0 0 0 0 0 7.3965 -7.8842 1.5130 H 0 0 0 0 0 0 5.5423 -6.2783 1.8965 H 0 0 0 0 0 0 5.4168 -7.0166 0.3147 H 0 0 0 0 0 0 6.1423 -5.6366 -1.7383 H 0 0 0 0 0 0 6.7426 -4.0140 -1.4824 H 0 0 0 0 0 0 8.7583 -4.8413 -0.3463 H 0 0 0 0 0 0 8.5933 -5.5785 -1.9162 H 0 0 0 0 0 0 4.1655 -4.5785 1.1809 H 0 0 0 0 0 0 4.0619 -4.9078 -0.5285 H 0 0 0 0 0 0 5.0259 -2.6252 -1.0248 H 0 0 0 0 0 0 5.2754 -2.3476 0.6945 H 0 0 0 0 0 0 3.9508 -0.4522 -0.3511 H 0 0 0 0 0 0 0.6193 -1.4989 1.0362 H 0 0 0 0 0 0 -1.2971 0.0267 1.0507 H 0 0 0 0 0 0 2.9277 1.4694 -1.1347 H 0 0 0 0 0 0 -0.0171 4.9279 -1.7676 H 0 0 0 0 0 0 -0.7034 3.4267 -2.3663 H 0 0 0 0 0 0 -0.6142 4.2715 0.5975 H 0 0 0 0 0 0 -2.0406 4.3315 -0.4247 H 0 0 0 0 0 0 6.0251 -4.9821 0.2792 N 0 3 0 0 0 0 6.5774 -4.3937 0.8876 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 56 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02888924 > 49.6444 > 7.81719e-05 > 1 > ZINC02888924-1025 $$$$ ZINC02888955 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.2779 9.0981 -1.6460 C 0 0 0 0 0 0 -0.5576 7.8547 -1.1655 C 0 0 0 0 0 0 -0.3277 7.6568 0.2101 C 0 0 0 0 0 0 0.3361 6.4972 0.6550 C 0 0 0 0 0 0 0.7745 5.5168 -0.2622 C 0 0 0 0 0 0 0.5433 5.7292 -1.6400 C 0 0 0 0 0 0 -0.1203 6.8867 -2.0906 C 0 0 0 0 0 0 1.4744 4.3084 0.2113 C 0 0 0 0 0 0 1.0046 2.9832 0.0126 C 0 0 0 0 0 0 -0.2235 2.6884 -0.6272 C 0 0 0 0 0 0 -0.6262 1.3505 -0.8074 C 0 0 0 0 0 0 0.1919 0.2987 -0.3528 C 0 0 0 0 0 0 1.4142 0.5782 0.2918 C 0 0 0 0 0 0 1.8206 1.9223 0.4833 C 0 0 0 0 0 0 3.0288 2.2761 1.1347 C 0 0 0 0 0 0 3.4020 3.5624 1.3082 N 0 0 0 0 0 0 2.6505 4.5585 0.8422 N 0 0 0 0 0 0 3.9024 1.3516 1.5749 N 0 0 0 0 0 0 4.8587 1.4937 2.6685 C 0 0 0 0 0 0 6.3143 1.6522 2.1860 C 0 0 0 0 0 0 6.8253 3.1065 2.0916 C 0 0 0 0 0 0 6.4446 3.4649 -0.3501 C 0 0 0 0 0 0 5.7043 4.3508 -1.3679 C 0 0 0 0 0 0 6.1044 5.7002 -1.1778 O 0 0 0 0 0 0 5.7374 6.1980 0.1018 C 0 0 0 0 0 0 6.4586 5.3724 1.1838 C 0 0 0 0 0 0 -1.0866 9.9419 -0.9820 H 0 0 0 0 0 0 -0.9493 9.3791 -2.6471 H 0 0 0 0 0 0 -2.3537 8.9229 -1.6752 H 0 0 0 0 0 0 -0.6615 8.3917 0.9293 H 0 0 0 0 0 0 0.5080 6.3562 1.7126 H 0 0 0 0 0 0 0.8743 4.9961 -2.3613 H 0 0 0 0 0 0 -0.2939 7.0285 -3.1482 H 0 0 0 0 0 0 -0.8719 3.4820 -0.9725 H 0 0 0 0 0 0 -1.5675 1.1277 -1.2926 H 0 0 0 0 0 0 -0.1281 -0.7254 -0.4946 H 0 0 0 0 0 0 2.0108 -0.2498 0.6383 H 0 0 0 0 0 0 3.5603 0.4093 1.4461 H 0 0 0 0 0 0 4.5719 2.3035 3.3428 H 0 0 0 0 0 0 4.7870 0.5819 3.2644 H 0 0 0 0 0 0 6.9445 1.1597 2.9288 H 0 0 0 0 0 0 6.4918 1.0897 1.2692 H 0 0 0 0 0 0 6.6729 3.5849 3.0608 H 0 0 0 0 0 0 7.9036 3.1045 1.9222 H 0 0 0 0 0 0 7.5179 3.4907 -0.5463 H 0 0 0 0 0 0 6.1177 2.4337 -0.4841 H 0 0 0 0 0 0 4.6216 4.2541 -1.2708 H 0 0 0 0 0 0 5.9582 4.0474 -2.3841 H 0 0 0 0 0 0 4.6554 6.1744 0.2267 H 0 0 0 0 0 0 6.0346 7.2450 0.1706 H 0 0 0 0 0 0 6.1419 5.7175 2.1695 H 0 0 0 0 0 0 7.5348 5.5425 1.1166 H 0 0 0 0 0 0 6.1695 3.9220 1.0369 N 0 3 0 0 0 0 5.1615 3.8161 1.1809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02888955 > 60.231 > 8.38082e-05 > 1 > ZINC02888955-1026 $$$$ ZINC02888967 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.6498 1.6563 -0.4572 C 0 0 0 0 0 0 0.0458 0.6728 0.2714 C 0 0 0 0 0 0 1.2876 0.9760 0.8657 C 0 0 0 0 0 0 1.8380 2.2747 0.7290 C 0 0 0 0 0 0 1.1452 3.2631 -0.0169 C 0 0 0 0 0 0 -0.1046 2.9473 -0.6026 C 0 0 0 0 0 0 1.7553 4.5398 -0.1365 C 0 0 0 0 0 0 2.9499 4.8147 0.4475 N 0 0 0 0 0 0 3.5866 3.8939 1.1699 N 0 0 0 0 0 0 3.0732 2.6527 1.3124 C 0 0 0 0 0 0 3.8342 1.7841 2.0036 N 0 0 0 0 0 0 4.7090 2.0998 3.1288 C 0 0 0 0 0 0 6.2057 1.9628 2.7885 C 0 0 0 0 0 0 6.8989 3.2653 2.3348 C 0 0 0 0 0 0 6.6795 2.9421 -0.1312 C 0 0 0 0 0 0 6.0954 3.5675 -1.4102 C 0 0 0 0 0 0 6.6457 4.8662 -1.5787 O 0 0 0 0 0 0 6.2901 5.7474 -0.5217 C 0 0 0 0 0 0 6.8585 5.1980 0.8000 C 0 0 0 0 0 0 1.1903 5.6620 -0.9102 C 0 0 0 0 0 0 0.9836 5.5537 -2.3048 C 0 0 0 0 0 0 0.4536 6.6321 -3.0411 C 0 0 0 0 0 0 0.1281 7.8360 -2.3910 C 0 0 0 0 0 0 0.3332 7.9601 -1.0053 C 0 0 0 0 0 0 0.8631 6.8798 -0.2717 C 0 0 0 0 0 0 -0.3775 8.8721 -3.0974 F 0 0 0 0 0 0 -1.6074 1.4180 -0.9019 H 0 0 0 0 0 0 -0.3838 -0.3147 0.3789 H 0 0 0 0 0 0 1.7866 0.2034 1.4278 H 0 0 0 0 0 0 -0.6629 3.6899 -1.1553 H 0 0 0 0 0 0 3.3956 0.8761 2.0752 H 0 0 0 0 0 0 4.4843 3.0848 3.5434 H 0 0 0 0 0 0 4.4661 1.3895 3.9213 H 0 0 0 0 0 0 6.7107 1.6541 3.7056 H 0 0 0 0 0 0 6.3797 1.1396 2.0952 H 0 0 0 0 0 0 6.7578 4.0155 3.1151 H 0 0 0 0 0 0 7.9758 3.1021 2.2632 H 0 0 0 0 0 0 7.7559 2.8010 -0.2439 H 0 0 0 0 0 0 6.2384 1.9548 0.0062 H 0 0 0 0 0 0 5.0058 3.6154 -1.3703 H 0 0 0 0 0 0 6.3537 2.9593 -2.2776 H 0 0 0 0 0 0 5.2089 5.8734 -0.4764 H 0 0 0 0 0 0 6.7094 6.7326 -0.7284 H 0 0 0 0 0 0 6.5451 5.8440 1.6219 H 0 0 0 0 0 0 7.9492 5.2267 0.7694 H 0 0 0 0 0 0 1.2322 4.6359 -2.8180 H 0 0 0 0 0 0 0.2952 6.5432 -4.1062 H 0 0 0 0 0 0 0.0826 8.8870 -0.5099 H 0 0 0 0 0 0 1.0193 6.9866 0.7924 H 0 0 0 0 0 0 6.3992 3.8060 1.0448 N 0 3 0 0 0 0 5.3809 3.8522 1.1331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02888967 > 61.4373 > 0.000142551 > 1 > ZINC02888967-1027 $$$$ ZINC02888995 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.7230 8.7312 1.7361 C 0 0 0 0 0 0 -1.7383 7.7105 1.2030 C 0 0 0 0 0 0 -0.8745 7.0311 2.0845 C 0 0 0 0 0 0 0.0373 6.0805 1.5859 C 0 0 0 0 0 0 0.0967 5.7899 0.2051 C 0 0 0 0 0 0 -0.7710 6.4806 -0.6697 C 0 0 0 0 0 0 -1.6844 7.4324 -0.1769 C 0 0 0 0 0 0 1.0496 4.7916 -0.3119 C 0 0 0 0 0 0 0.6626 3.5612 -0.9059 C 0 0 0 0 0 0 -0.6892 3.1598 -1.0308 C 0 0 0 0 0 0 -1.0095 1.9221 -1.6224 C 0 0 0 0 0 0 0.0143 1.0756 -2.0889 C 0 0 0 0 0 0 1.3651 1.4599 -1.9649 C 0 0 0 0 0 0 1.6933 2.7050 -1.3727 C 0 0 0 0 0 0 3.0281 3.1545 -1.2129 C 0 0 0 0 0 0 3.3189 4.3413 -0.6374 N 0 0 0 0 0 0 2.3559 5.1380 -0.1777 N 0 0 0 0 0 0 4.0879 2.4079 -1.5870 N 0 0 0 0 0 0 5.4614 2.8374 -1.8568 C 0 0 0 0 0 0 6.3396 2.9384 -0.5902 C 0 0 0 0 0 0 6.5120 5.3806 -0.1036 C 0 0 0 0 0 0 5.8601 6.5054 0.7222 C 0 0 0 0 0 0 6.0215 6.2071 2.1041 O 0 0 0 0 0 0 5.3679 5.0030 2.4860 C 0 0 0 0 0 0 6.0042 3.8276 1.7207 C 0 0 0 0 0 0 -2.3397 9.2118 2.6368 H 0 0 0 0 0 0 -2.9160 9.5104 0.9979 H 0 0 0 0 0 0 -3.6700 8.2496 1.9811 H 0 0 0 0 0 0 -0.9093 7.2363 3.1452 H 0 0 0 0 0 0 0.6951 5.5658 2.2704 H 0 0 0 0 0 0 -0.7366 6.2794 -1.7309 H 0 0 0 0 0 0 -2.3423 7.9485 -0.8622 H 0 0 0 0 0 0 -1.4885 3.7927 -0.6698 H 0 0 0 0 0 0 -2.0437 1.6182 -1.7178 H 0 0 0 0 0 0 -0.2437 0.1273 -2.5420 H 0 0 0 0 0 0 2.1230 0.7880 -2.3326 H 0 0 0 0 0 0 3.8172 1.5423 -2.0338 H 0 0 0 0 0 0 5.9057 2.1074 -2.5357 H 0 0 0 0 0 0 5.4509 3.7819 -2.4039 H 0 0 0 0 0 0 6.2706 1.9975 -0.0411 H 0 0 0 0 0 0 7.3910 3.0532 -0.8603 H 0 0 0 0 0 0 7.5888 5.3629 0.0737 H 0 0 0 0 0 0 6.3644 5.5805 -1.1658 H 0 0 0 0 0 0 4.8029 6.6213 0.4770 H 0 0 0 0 0 0 6.3415 7.4598 0.5063 H 0 0 0 0 0 0 4.2965 5.0722 2.2872 H 0 0 0 0 0 0 5.4838 4.8612 3.5611 H 0 0 0 0 0 0 5.4834 2.9041 1.9793 H 0 0 0 0 0 0 7.0478 3.7043 2.0158 H 0 0 0 0 0 0 5.9130 4.0727 0.2618 N 0 3 0 0 0 0 4.9151 4.1584 0.0506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02888995 > 61.861 > 0.00010909 > 1 > ZINC02888995-1028 $$$$ ZINC02889257 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.8254 8.4425 2.1597 C 0 0 0 0 0 0 -1.8386 7.4699 1.5465 C 0 0 0 0 0 0 -1.5903 6.2281 2.1634 C 0 0 0 0 0 0 -0.6721 5.3269 1.5906 C 0 0 0 0 0 0 0.0080 5.6477 0.3942 C 0 0 0 0 0 0 -0.2418 6.9001 -0.2090 C 0 0 0 0 0 0 -1.1586 7.8056 0.3594 C 0 0 0 0 0 0 0.9696 4.7052 -0.2079 C 0 0 0 0 0 0 0.6289 3.4051 -0.6682 C 0 0 0 0 0 0 -0.6913 2.8948 -0.6309 C 0 0 0 0 0 0 -0.9610 1.5896 -1.0875 C 0 0 0 0 0 0 0.0821 0.7843 -1.5833 C 0 0 0 0 0 0 1.4003 1.2819 -1.6335 C 0 0 0 0 0 0 1.6754 2.5973 -1.1835 C 0 0 0 0 0 0 2.9721 3.1674 -1.2194 C 0 0 0 0 0 0 3.2173 4.4230 -0.7900 N 0 0 0 0 0 0 2.2441 5.1709 -0.2729 N 0 0 0 0 0 0 4.0540 2.4757 -1.6265 N 0 0 0 0 0 0 5.2435 3.0278 -2.2698 C 0 0 0 0 0 0 6.4909 3.0106 -1.3632 C 0 0 0 0 0 0 6.6763 4.2557 -0.4668 C 0 0 0 0 0 0 5.6445 3.3432 1.6116 C 0 0 0 0 0 0 5.6217 5.7661 1.1785 C 0 0 0 0 0 0 -2.3143 9.1137 2.8503 H 0 0 0 0 0 0 -3.3084 9.0455 1.3900 H 0 0 0 0 0 0 -3.6057 7.9144 2.7088 H 0 0 0 0 0 0 -2.1026 5.9634 3.0777 H 0 0 0 0 0 0 -0.4904 4.3785 2.0752 H 0 0 0 0 0 0 0.2750 7.1682 -1.1194 H 0 0 0 0 0 0 -1.3372 8.7579 -0.1200 H 0 0 0 0 0 0 -1.5079 3.5015 -0.2640 H 0 0 0 0 0 0 -1.9718 1.2039 -1.0611 H 0 0 0 0 0 0 -0.1371 -0.2160 -1.9332 H 0 0 0 0 0 0 2.1725 0.6441 -2.0312 H 0 0 0 0 0 0 3.8001 1.5562 -1.9623 H 0 0 0 0 0 0 5.4416 2.4081 -3.1464 H 0 0 0 0 0 0 5.0530 4.0298 -2.6606 H 0 0 0 0 0 0 6.5501 2.0810 -0.7968 H 0 0 0 0 0 0 7.3584 2.9796 -2.0252 H 0 0 0 0 0 0 7.6606 4.2284 0.0040 H 0 0 0 0 0 0 6.6710 5.1390 -1.1083 H 0 0 0 0 0 0 6.5935 3.3158 2.1490 H 0 0 0 0 0 0 4.8471 3.5047 2.3386 H 0 0 0 0 0 0 5.4707 2.3622 1.1692 H 0 0 0 0 0 0 5.4991 6.5275 0.4064 H 0 0 0 0 0 0 4.7828 5.8760 1.8678 H 0 0 0 0 0 0 6.5437 5.9740 1.7234 H 0 0 0 0 0 0 5.6365 4.4097 0.5826 N 0 3 0 0 0 0 4.7422 4.3347 0.0900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 48 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 48 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02889257 > 51.9305 > 9.45682e-05 > 1 > ZINC02889257-1029 $$$$ ZINC02890595 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.9779 -4.3889 -0.4323 C 0 0 0 0 0 0 1.6015 -4.9597 -0.6746 C 0 0 0 0 0 0 2.2795 -2.9745 0.6613 C 0 0 0 0 0 0 1.0268 -2.1108 0.4221 C 0 0 0 0 0 0 0.8630 -0.9872 1.4688 C 0 0 0 0 0 0 -0.2191 -0.0701 1.1262 N 0 0 0 0 0 0 -0.1720 0.8181 0.1244 C 0 0 0 0 0 0 0.7776 0.8809 -0.6544 O 0 0 0 0 0 0 -1.3676 1.7207 0.0305 C 0 0 0 0 0 0 -2.6507 1.1431 0.1423 C 0 0 0 0 0 0 -3.7898 1.9563 0.0252 C 0 0 0 0 0 0 -3.6935 3.2796 -0.1822 N 0 0 0 0 0 0 -2.4841 3.8599 -0.2873 C 0 0 0 0 0 0 -1.2722 3.1231 -0.1882 C 0 0 0 0 0 0 -0.0343 3.8099 -0.2976 C 0 0 0 0 0 0 0.0009 5.2006 -0.5081 C 0 0 0 0 0 0 -1.1975 5.9250 -0.6096 C 0 0 0 0 0 0 -2.4255 5.2503 -0.4976 C 0 0 0 0 0 0 -5.1617 1.4112 0.1178 C 0 0 0 0 0 0 -5.4608 0.3371 0.9888 C 0 0 0 0 0 0 -6.7650 -0.1918 1.0686 C 0 0 0 0 0 0 -7.7930 0.3464 0.2747 C 0 0 0 0 0 0 -7.5161 1.4155 -0.5950 C 0 0 0 0 0 0 -6.2108 1.9416 -0.6700 C 0 0 0 0 0 0 -9.0432 -0.1649 0.3484 F 0 0 0 0 0 0 4.1306 -5.0181 0.4466 H 0 0 0 0 0 0 4.2090 -4.9847 -1.3171 H 0 0 0 0 0 0 4.7034 -3.5743 -0.3944 H 0 0 0 0 0 0 0.6001 -4.5695 -0.8593 H 0 0 0 0 0 0 1.8625 -5.5784 -1.5350 H 0 0 0 0 0 0 1.5563 -5.6084 0.2020 H 0 0 0 0 0 0 3.1269 -2.3032 0.8156 H 0 0 0 0 0 0 2.1770 -3.5548 1.5805 H 0 0 0 0 0 0 0.1259 -2.7255 0.4230 H 0 0 0 0 0 0 1.0957 -1.6703 -0.5735 H 0 0 0 0 0 0 1.7864 -0.4105 1.5598 H 0 0 0 0 0 0 0.6644 -1.4097 2.4547 H 0 0 0 0 0 0 -1.0211 0.0021 1.7367 H 0 0 0 0 0 0 -2.7720 0.0778 0.2658 H 0 0 0 0 0 0 0.9107 3.2940 -0.2272 H 0 0 0 0 0 0 0.9495 5.7144 -0.5941 H 0 0 0 0 0 0 -1.1770 6.9937 -0.7719 H 0 0 0 0 0 0 -3.3503 5.8019 -0.5718 H 0 0 0 0 0 0 -4.6884 -0.0783 1.6171 H 0 0 0 0 0 0 -6.9855 -1.0075 1.7412 H 0 0 0 0 0 0 -8.3068 1.8318 -1.2018 H 0 0 0 0 0 0 -6.0091 2.7653 -1.3402 H 0 0 0 0 0 0 2.5900 -3.8678 -0.4882 N 0 3 0 0 0 0 2.5469 -3.2896 -1.3189 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 48 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02890595 > -3.69681 > 9.35333e-05 > 1 > ZINC02890595-1030 $$$$ ZINC02893808 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.3186 -0.2298 -1.1292 C 0 0 0 0 0 0 -5.1049 0.1705 -0.0356 C 0 0 0 0 0 0 -4.5772 1.0612 0.9171 C 0 0 0 0 0 0 -3.2629 1.5664 0.7905 C 0 0 0 0 0 0 -2.4810 1.1896 -0.3421 C 0 0 0 0 0 0 -3.0133 0.2735 -1.2785 C 0 0 0 0 0 0 -1.1190 1.7118 -0.5416 C 0 0 0 0 0 0 -0.0571 0.9960 -0.9492 C 0 0 0 0 0 0 1.3359 1.5823 -1.0901 C 0 0 0 0 0 0 1.6840 1.6563 1.3806 C 0 0 0 0 0 0 2.6226 1.2951 2.5518 C 0 0 0 0 0 0 4.0054 1.7285 2.3300 N 0 0 0 0 0 0 4.5440 1.3092 1.0311 C 0 0 0 0 0 0 3.6130 1.6720 -0.1486 C 0 0 0 0 0 0 4.7864 2.2244 3.3296 C 0 0 0 0 0 0 4.2859 3.0459 4.3698 C 0 0 0 0 0 0 5.1570 3.5207 5.3749 C 0 0 0 0 0 0 6.5180 3.1667 5.3290 C 0 0 0 0 0 0 6.9776 2.3493 4.2819 C 0 0 0 0 0 0 -2.7366 2.4468 1.8582 N 0 3 0 0 0 0 -1.5476 2.3514 2.1702 O 0 0 0 0 0 0 -3.5131 3.2218 2.4000 O 0 5 0 0 0 0 -4.7254 -0.9149 -1.8610 H 0 0 0 0 0 0 -6.1120 -0.2090 0.0755 H 0 0 0 0 0 0 -5.1854 1.3507 1.7634 H 0 0 0 0 0 0 -2.4405 -0.0311 -2.1427 H 0 0 0 0 0 0 -0.9966 2.7678 -0.3393 H 0 0 0 0 0 0 -0.1771 -0.0569 -1.1720 H 0 0 0 0 0 0 1.7597 1.2245 -2.0309 H 0 0 0 0 0 0 1.2687 2.6696 -1.1719 H 0 0 0 0 0 0 1.5166 2.7355 1.3617 H 0 0 0 0 0 0 0.7142 1.1970 1.5754 H 0 0 0 0 0 0 2.6305 0.2131 2.6959 H 0 0 0 0 0 0 2.2126 1.7024 3.4762 H 0 0 0 0 0 0 4.7205 0.2323 1.0583 H 0 0 0 0 0 0 5.5157 1.7746 0.8544 H 0 0 0 0 0 0 4.0118 1.2455 -1.0716 H 0 0 0 0 0 0 3.6155 2.7558 -0.2867 H 0 0 0 0 0 0 3.2499 3.3487 4.4226 H 0 0 0 0 0 0 4.7893 4.1523 6.1734 H 0 0 0 0 0 0 7.2038 3.5188 6.0926 H 0 0 0 0 0 0 8.0108 2.0303 4.1847 H 0 0 0 0 0 0 2.2135 1.2101 0.0581 N 0 3 0 0 0 0 2.2291 0.1978 0.0699 H 0 0 0 0 0 0 6.1068 1.9189 3.3369 N 0 3 0 0 0 0 6.4977 1.3118 2.6142 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 45 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 4 20 1 22 -1 43 1 45 1 M END > ZINC02893808 > 134.622 > 6.49501e-05 > 1 > ZINC02893808-1031 $$$$ ZINC02896580 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.3287 -1.1608 -2.6806 C 0 0 0 0 0 0 8.5778 -0.8220 -1.4016 C 0 0 0 0 0 0 7.3108 -0.2067 -1.4967 C 0 0 0 0 0 0 6.5741 0.1111 -0.3351 C 0 0 0 0 0 0 7.1281 -0.1547 0.9320 C 0 0 0 0 0 0 8.3907 -0.7679 1.0370 C 0 0 0 0 0 0 9.1178 -1.1098 -0.1221 C 0 0 0 0 0 0 10.4134 -1.7577 0.0324 C 0 0 0 0 0 0 11.4901 -2.3182 0.1644 C 0 0 0 0 0 0 12.5586 -2.8929 0.2983 C 0 0 0 0 0 0 13.6173 -3.4849 0.4383 C 0 0 0 0 0 0 14.8779 -4.2251 0.6185 C 0 0 0 0 0 0 14.1236 -5.8865 2.3162 C 0 0 0 0 0 0 13.7571 -7.3655 2.5387 C 0 0 0 0 0 0 14.8593 -8.1733 2.1497 O 0 0 0 0 0 0 15.1852 -8.0442 0.7730 C 0 0 0 0 0 0 15.5949 -6.5858 0.4934 C 0 0 0 0 0 0 5.3513 0.7273 -0.4214 O 0 0 0 0 0 0 4.2672 0.0303 -0.8448 C 0 0 0 0 0 0 4.2951 -1.1636 -1.1548 O 0 0 0 0 0 0 3.0282 0.8605 -0.8957 C 0 0 0 0 0 0 1.8148 0.2644 -1.3114 C 0 0 0 0 0 0 0.6270 1.0195 -1.3710 C 0 0 0 0 0 0 0.6394 2.3809 -1.0154 C 0 0 0 0 0 0 1.8399 2.9866 -0.6002 C 0 0 0 0 0 0 3.0285 2.2322 -0.5401 C 0 0 0 0 0 0 10.2915 -0.6496 -2.7052 H 0 0 0 0 0 0 9.5031 -2.2349 -2.7476 H 0 0 0 0 0 0 8.7680 -0.8581 -3.5656 H 0 0 0 0 0 0 6.8882 0.0169 -2.4658 H 0 0 0 0 0 0 6.5787 0.1052 1.8252 H 0 0 0 0 0 0 8.7965 -0.9747 2.0166 H 0 0 0 0 0 0 15.4403 -4.1299 -0.3121 H 0 0 0 0 0 0 15.4696 -3.7764 1.4186 H 0 0 0 0 0 0 14.9438 -5.6127 2.9830 H 0 0 0 0 0 0 13.2739 -5.2600 2.5933 H 0 0 0 0 0 0 12.8640 -7.6430 1.9759 H 0 0 0 0 0 0 13.5385 -7.5466 3.5918 H 0 0 0 0 0 0 14.3395 -8.3457 0.1523 H 0 0 0 0 0 0 16.0087 -8.7200 0.5383 H 0 0 0 0 0 0 15.8168 -6.4680 -0.5689 H 0 0 0 0 0 0 16.5146 -6.3545 1.0351 H 0 0 0 0 0 0 1.7894 -0.7807 -1.5879 H 0 0 0 0 0 0 -0.2942 0.5532 -1.6902 H 0 0 0 0 0 0 -0.2718 2.9602 -1.0613 H 0 0 0 0 0 0 1.8486 4.0323 -0.3276 H 0 0 0 0 0 0 3.9351 2.7241 -0.2184 H 0 0 0 0 0 0 14.5220 -5.6415 0.9012 N 0 3 0 0 0 0 13.7191 -5.8480 0.3208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 3 0 0 0 9 10 1 0 0 0 10 11 3 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02896580 > 56.5538 > 0.00010509 > 1 > ZINC02896580-1032 $$$$ ZINC02902533 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 9.2023 -12.2315 -4.4500 C 0 0 0 0 0 0 8.3253 -11.0033 -4.6986 C 0 0 0 0 0 0 9.1261 -9.8417 -4.5337 O 0 0 0 0 0 0 8.5446 -8.6098 -4.7355 C 0 0 0 0 0 0 9.3801 -7.4849 -4.6090 C 0 0 0 0 0 0 8.8779 -6.1842 -4.7982 C 0 0 0 0 0 0 7.5142 -5.9785 -5.1177 C 0 0 0 0 0 0 6.6728 -7.1106 -5.2436 C 0 0 0 0 0 0 7.1806 -8.4105 -5.0564 C 0 0 0 0 0 0 7.0005 -4.6539 -5.3032 N 0 0 0 0 0 0 6.1527 -4.2817 -6.2802 C 0 0 0 0 0 0 5.6614 -4.9922 -7.1494 O 0 0 0 0 0 0 5.7983 -2.8021 -6.1825 C 0 0 0 0 0 0 6.6125 -2.3391 -4.9643 C 0 0 2 0 0 0 7.4069 -1.6588 -5.2763 H 0 0 0 0 0 0 7.2917 -3.6141 -4.5076 C 0 0 0 0 0 0 7.8812 -3.6209 -3.4291 O 0 0 0 0 0 0 5.6880 -0.3054 -3.8603 C 0 0 0 0 0 0 5.2018 0.2566 -2.5115 C 0 0 0 0 0 0 3.9171 -0.4419 -2.0301 C 0 0 0 0 0 0 4.1413 -1.9685 -2.0104 C 0 0 0 0 0 0 4.6261 -2.4832 -3.3747 C 0 0 0 0 0 0 3.4468 0.1110 -0.6678 C 0 0 0 0 0 0 2.1640 -0.5380 -0.1827 C 0 0 0 0 0 0 2.1968 -1.4911 0.8580 C 0 0 0 0 0 0 1.0051 -2.1004 1.2962 C 0 0 0 0 0 0 -0.2229 -1.7583 0.6986 C 0 0 0 0 0 0 -0.2603 -0.8038 -0.3356 C 0 0 0 0 0 0 0.9304 -0.1937 -0.7753 C 0 0 0 0 0 0 10.0351 -12.2650 -5.1528 H 0 0 0 0 0 0 9.6160 -12.2185 -3.4415 H 0 0 0 0 0 0 8.6293 -13.1516 -4.5656 H 0 0 0 0 0 0 7.4946 -10.9971 -3.9912 H 0 0 0 0 0 0 7.9155 -11.0441 -5.7091 H 0 0 0 0 0 0 10.4231 -7.6282 -4.3654 H 0 0 0 0 0 0 9.5623 -5.3548 -4.6934 H 0 0 0 0 0 0 5.6262 -7.0050 -5.4915 H 0 0 0 0 0 0 6.5018 -9.2423 -5.1675 H 0 0 0 0 0 0 4.7202 -2.6793 -6.0979 H 0 0 0 0 0 0 6.1210 -2.2993 -7.0954 H 0 0 0 0 0 0 4.9737 -0.0627 -4.6497 H 0 0 0 0 0 0 6.6272 0.1830 -4.1266 H 0 0 0 0 0 0 5.0248 1.3300 -2.6066 H 0 0 0 0 0 0 5.9863 0.1492 -1.7596 H 0 0 0 0 0 0 3.1270 -0.2279 -2.7531 H 0 0 0 0 0 0 4.8567 -2.2332 -1.2294 H 0 0 0 0 0 0 3.2132 -2.4820 -1.7508 H 0 0 0 0 0 0 3.8341 -2.3279 -4.1086 H 0 0 0 0 0 0 4.7850 -3.5606 -3.3051 H 0 0 0 0 0 0 3.2764 1.1871 -0.7352 H 0 0 0 0 0 0 4.2227 -0.0208 0.0882 H 0 0 0 0 0 0 3.1304 -1.7592 1.3313 H 0 0 0 0 0 0 1.0296 -2.8261 2.0969 H 0 0 0 0 0 0 -1.1380 -2.2215 1.0403 H 0 0 0 0 0 0 -1.2058 -0.5353 -0.7854 H 0 0 0 0 0 0 0.8865 0.5436 -1.5639 H 0 0 0 0 0 0 5.8750 -1.7787 -3.7908 N 0 3 0 0 0 0 6.5326 -1.9466 -3.0329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 57 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02902533 > 14_R_57_16_13_15 > 46.2284 > 9.81113e-05 > 1 > 14_R_57_16_13_15 > 14_R_57_16_13_15 > ZINC02902533-1033 $$$$ ZINC02903220 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.5962 -2.0459 0.5333 C 0 0 0 0 0 0 4.1103 -1.8942 1.8586 O 0 0 0 0 0 0 2.8372 -1.4059 2.0563 C 0 0 0 0 0 0 2.0285 -0.8845 1.0182 C 0 0 0 0 0 0 0.7318 -0.3912 1.2816 C 0 0 0 0 0 0 0.2356 -0.4116 2.6168 C 0 0 0 0 0 0 1.0426 -0.9440 3.6440 C 0 0 0 0 0 0 2.3404 -1.4382 3.3772 C 0 0 0 0 0 0 3.1740 -1.9562 4.3448 O 0 0 0 0 0 0 2.6842 -2.0940 5.6712 C 0 0 0 0 0 0 -1.0890 0.1325 2.9720 N 0 3 0 0 0 0 -1.7402 -0.4441 3.8298 O 0 0 0 0 0 0 -1.4574 1.1477 2.3839 O 0 5 0 0 0 0 -0.1001 0.1124 0.1061 C 0 0 0 0 0 0 -0.8312 2.1451 -1.1172 C 0 0 0 0 0 0 -0.8309 3.6811 -1.0989 C 0 0 0 0 0 0 -1.6158 4.2348 -2.2450 C 0 0 0 0 0 0 -1.1089 4.8221 -3.3780 C 0 0 0 0 0 0 -2.1602 5.1808 -4.2045 N 0 0 0 0 0 0 -2.0453 5.6446 -5.0961 H 0 0 0 0 0 0 -3.3713 4.8523 -3.6337 C 0 0 0 0 0 0 -3.0503 4.2568 -2.3786 C 0 0 0 0 0 0 -4.1307 3.8304 -1.5694 C 0 0 0 0 0 0 -5.4656 3.9823 -1.9979 C 0 0 0 0 0 0 -5.7506 4.5678 -3.2463 C 0 0 0 0 0 0 -4.6974 5.0068 -4.0693 C 0 0 0 0 0 0 3.9452 -2.6880 -0.0613 H 0 0 0 0 0 0 4.7100 -1.0815 0.0372 H 0 0 0 0 0 0 5.5795 -2.5156 0.5653 H 0 0 0 0 0 0 2.3991 -0.8719 0.0043 H 0 0 0 0 0 0 0.6444 -0.9511 4.6482 H 0 0 0 0 0 0 1.8007 -2.7329 5.7079 H 0 0 0 0 0 0 3.4515 -2.5597 6.2898 H 0 0 0 0 0 0 2.4503 -1.1248 6.1135 H 0 0 0 0 0 0 -1.1266 -0.2502 0.1933 H 0 0 0 0 0 0 0.2878 -0.3091 -0.8234 H 0 0 0 0 0 0 -0.3986 1.7867 -2.0534 H 0 0 0 0 0 0 -1.8591 1.7781 -1.0823 H 0 0 0 0 0 0 -1.2582 4.0471 -0.1635 H 0 0 0 0 0 0 0.1912 4.0616 -1.1338 H 0 0 0 0 0 0 -0.0861 5.0214 -3.6725 H 0 0 0 0 0 0 -3.9422 3.3942 -0.6019 H 0 0 0 0 0 0 -6.2809 3.6575 -1.3650 H 0 0 0 0 0 0 -6.7767 4.6863 -3.5686 H 0 0 0 0 0 0 -4.9143 5.4627 -5.0242 H 0 0 0 0 0 0 -0.0768 1.5891 0.0243 N 0 3 0 0 0 0 0.8802 1.9100 -0.0126 H 0 0 0 0 0 0 -0.5057 1.9348 0.8776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 3 11 1 13 -1 46 1 M END > ZINC02903220 > 23.5728 > 8.74315e-05 > 1 > ZINC02903220-1034 $$$$ ZINC02905023 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.5058 -0.6288 -1.2281 C 0 0 0 0 0 0 7.2490 1.0752 0.0477 C 0 0 0 0 0 0 5.9142 1.8415 0.1086 C 0 0 0 0 0 0 4.7161 0.9091 0.1433 C 0 0 0 0 0 0 4.8369 -0.3903 -0.1945 C 0 0 0 0 0 0 6.1486 -1.0354 -0.6139 C 0 0 0 0 0 0 3.5301 1.5177 0.5216 N 0 0 0 0 0 0 2.2975 0.8641 0.4842 N 0 0 0 0 0 0 1.1655 1.5241 0.2187 C 0 0 0 0 0 0 1.1182 2.7329 -0.0229 O 0 0 0 0 0 0 -0.1084 0.6467 0.2336 C 0 0 0 0 0 0 -0.0074 -0.5722 0.3961 O 0 0 0 0 0 0 -1.2359 1.3481 0.0472 N 0 0 0 0 0 0 -2.5867 0.9088 -0.0453 C 0 0 0 0 0 0 -3.0059 -0.3378 0.4810 C 0 0 0 0 0 0 -4.3516 -0.7369 0.3959 C 0 0 0 0 0 0 -5.2998 0.1053 -0.2085 C 0 0 0 0 0 0 -4.9052 1.3531 -0.7285 C 0 0 0 0 0 0 -3.5473 1.7654 -0.6500 C 0 0 0 0 0 0 -3.1893 3.0279 -1.1872 C 0 0 0 0 0 0 -4.1593 3.8574 -1.7826 C 0 0 0 0 0 0 -5.4999 3.4390 -1.8521 C 0 0 0 0 0 0 -5.8715 2.1885 -1.3265 C 0 0 0 0 0 0 8.4313 -1.3848 -2.0116 H 0 0 0 0 0 0 9.2199 0.1239 -1.5665 H 0 0 0 0 0 0 8.9156 -1.1060 -0.3361 H 0 0 0 0 0 0 7.4841 0.6572 1.0289 H 0 0 0 0 0 0 8.0537 1.7709 -0.1975 H 0 0 0 0 0 0 5.8166 2.4816 -0.7703 H 0 0 0 0 0 0 5.9022 2.5045 0.9762 H 0 0 0 0 0 0 3.9817 -1.0522 -0.1588 H 0 0 0 0 0 0 6.4900 -1.6784 0.1996 H 0 0 0 0 0 0 5.9664 -1.6753 -1.4791 H 0 0 0 0 0 0 3.4639 2.5261 0.6452 H 0 0 0 0 0 0 2.2560 -0.1180 0.7265 H 0 0 0 0 0 0 -1.0668 2.3318 -0.1118 H 0 0 0 0 0 0 -2.3135 -1.0075 0.9677 H 0 0 0 0 0 0 -4.6579 -1.6907 0.8004 H 0 0 0 0 0 0 -6.3318 -0.2100 -0.2669 H 0 0 0 0 0 0 -2.1723 3.3861 -1.1602 H 0 0 0 0 0 0 -3.8748 4.8177 -2.1884 H 0 0 0 0 0 0 -6.2440 4.0758 -2.3089 H 0 0 0 0 0 0 -6.9038 1.8744 -1.3847 H 0 0 0 0 0 0 7.1829 -0.0201 -0.9531 N 0 3 2 0 0 0 6.8783 0.4126 -1.8154 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02905023 > 44_R_6_2_1_45 > 47.209 > 8.87854e-05 > 1 > 44_R_6_2_1_45 > 44_R_6_2_1_45 > ZINC02905023-1035 $$$$ ZINC02905151 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 1.5740 3.7696 -1.7912 C 0 0 0 0 0 0 1.2520 3.6352 -0.2953 C 0 0 1 0 0 0 0.2705 4.0802 -0.1157 H 0 0 0 0 0 0 1.1858 2.1731 0.1195 C 0 0 0 0 0 0 -0.0666 1.5576 0.3314 C 0 0 0 0 0 0 -0.1381 0.2038 0.7139 C 0 0 0 0 0 0 1.0425 -0.5442 0.8830 C 0 0 0 0 0 0 2.2950 0.0609 0.6663 C 0 0 0 0 0 0 2.3673 1.4147 0.2843 C 0 0 0 0 0 0 2.2323 4.3539 0.5050 N 0 0 0 0 0 0 2.1998 5.6543 0.8087 C 0 0 0 0 0 0 1.3469 6.4556 0.4198 O 0 0 0 0 0 0 3.3492 6.1217 1.7328 C 0 0 0 0 0 0 4.1946 5.3361 2.1677 O 0 0 0 0 0 0 3.3414 7.4296 2.0084 N 0 0 0 0 0 0 4.3270 8.0086 2.8092 N 0 0 0 0 0 0 4.0629 9.0358 3.7007 C 0 0 0 0 0 0 2.8801 9.6735 3.8061 C 0 0 0 0 0 0 2.6094 10.7911 4.8012 C 0 0 0 0 0 0 5.0251 10.7436 5.3161 C 0 0 0 0 0 0 5.2278 9.3910 4.6078 C 0 0 0 0 0 0 3.4763 12.0162 6.7626 C 0 0 0 0 0 0 1.5796 4.8142 -2.1038 H 0 0 0 0 0 0 2.5467 3.3409 -2.0338 H 0 0 0 0 0 0 0.8271 3.2530 -2.3951 H 0 0 0 0 0 0 -0.9805 2.1193 0.2012 H 0 0 0 0 0 0 -1.0995 -0.2629 0.8747 H 0 0 0 0 0 0 0.9868 -1.5838 1.1731 H 0 0 0 0 0 0 3.2002 -0.5168 0.7878 H 0 0 0 0 0 0 3.3348 1.8609 0.1069 H 0 0 0 0 0 0 2.9769 3.8238 0.9375 H 0 0 0 0 0 0 2.6561 8.0283 1.5649 H 0 0 0 0 0 0 5.1861 7.4655 2.8669 H 0 0 0 0 0 0 2.0566 9.4209 3.1513 H 0 0 0 0 0 0 2.5623 11.7343 4.2536 H 0 0 0 0 0 0 1.6303 10.6295 5.2554 H 0 0 0 0 0 0 5.2009 11.5620 4.6147 H 0 0 0 0 0 0 5.7648 10.8486 6.1120 H 0 0 0 0 0 0 5.3293 8.5977 5.3508 H 0 0 0 0 0 0 6.1598 9.4022 4.0387 H 0 0 0 0 0 0 2.4751 12.0286 7.1967 H 0 0 0 0 0 0 4.1901 11.9840 7.5874 H 0 0 0 0 0 0 3.6231 12.9551 6.2255 H 0 0 0 0 0 0 3.6492 10.8500 5.8648 N 0 3 1 0 0 0 3.5150 10.0240 6.4336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 44 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02905151 > 2_S_10_4_1_3 > 44_R_19_20_22_45 > 27.1583 > 8.20347e-05 > 1 > 2_S_10_4_1_3 > 44_R_19_20_22_45 > 2_S_10_4_1_3 > 44_R_19_20_22_45 > ZINC02905151-1036 $$$$ ZINC02907794 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.9449 -3.2625 -2.6023 C 0 0 0 0 0 0 5.1249 -2.1361 -1.5791 C 0 0 0 0 0 0 3.7953 -1.5983 -1.0854 C 0 0 0 0 0 0 3.1780 -2.1650 0.0463 C 0 0 0 0 0 0 1.9464 -1.6630 0.5079 C 0 0 0 0 0 0 1.3114 -0.5847 -0.1555 C 0 0 0 0 0 0 1.9385 -0.0276 -1.2946 C 0 0 0 0 0 0 3.1704 -0.5292 -1.7558 C 0 0 0 0 0 0 -0.0439 -0.0465 0.3189 C 0 0 1 0 0 0 -0.0142 1.4899 0.4595 C 0 0 0 0 0 0 -1.1696 -0.5487 -0.6433 C 0 0 1 0 0 0 -0.8119 -0.3097 -1.6449 H 0 0 0 0 0 0 -1.3774 -2.0837 -0.5967 C 0 0 0 0 0 0 -3.0914 -3.8168 -1.0444 C 0 0 0 0 0 0 -4.2935 -4.1863 -1.9323 C 0 0 0 0 0 0 -3.8724 -4.2060 -3.2895 O 0 0 0 0 0 0 -3.4096 -2.9421 -3.7451 C 0 0 0 0 0 0 -2.1783 -2.5334 -2.9159 C 0 0 0 0 0 0 -2.5068 0.1870 -0.5124 C 0 0 0 0 0 0 -3.3153 0.0217 0.6356 C 0 0 0 0 0 0 -4.5662 0.6609 0.7231 C 0 0 0 0 0 0 -5.0202 1.4691 -0.3355 C 0 0 0 0 0 0 -4.2196 1.6435 -1.4795 C 0 0 0 0 0 0 -2.9678 1.0056 -1.5688 C 0 0 0 0 0 0 -0.3526 -0.5120 1.6181 O 0 0 0 0 0 0 5.9114 -3.6346 -2.9436 H 0 0 0 0 0 0 4.3990 -4.1024 -2.1719 H 0 0 0 0 0 0 4.3946 -2.9161 -3.4773 H 0 0 0 0 0 0 5.7030 -1.3224 -2.0195 H 0 0 0 0 0 0 5.7074 -2.4953 -0.7294 H 0 0 0 0 0 0 3.6516 -2.9862 0.5664 H 0 0 0 0 0 0 1.5006 -2.1246 1.3771 H 0 0 0 0 0 0 1.4855 0.7939 -1.8293 H 0 0 0 0 0 0 3.6392 -0.0879 -2.6244 H 0 0 0 0 0 0 0.1025 1.9864 -0.5035 H 0 0 0 0 0 0 -0.9315 1.8796 0.9035 H 0 0 0 0 0 0 0.8117 1.8157 1.0932 H 0 0 0 0 0 0 -0.4620 -2.6155 -0.8606 H 0 0 0 0 0 0 -1.6045 -2.3718 0.4307 H 0 0 0 0 0 0 -2.3342 -4.6014 -1.1028 H 0 0 0 0 0 0 -3.4139 -3.7646 -0.0028 H 0 0 0 0 0 0 -5.1162 -3.4812 -1.7996 H 0 0 0 0 0 0 -4.6733 -5.1728 -1.6634 H 0 0 0 0 0 0 -4.2032 -2.1964 -3.6697 H 0 0 0 0 0 0 -3.1456 -3.0202 -4.8005 H 0 0 0 0 0 0 -1.8367 -1.5520 -3.2459 H 0 0 0 0 0 0 -1.3605 -3.2320 -3.1044 H 0 0 0 0 0 0 -2.9765 -0.5806 1.4680 H 0 0 0 0 0 0 -5.1739 0.5450 1.6102 H 0 0 0 0 0 0 -5.9757 1.9706 -0.2616 H 0 0 0 0 0 0 -4.5640 2.2807 -2.2827 H 0 0 0 0 0 0 -2.3658 1.1657 -2.4527 H 0 0 0 0 0 0 0.2917 -0.1533 2.2146 H 0 0 0 0 0 0 -2.5038 -2.5190 -1.4653 N 0 3 0 0 0 0 -3.2189 -1.8137 -1.3194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02907794 > 9_R_25_6_11_10 > 11_R_9_13_19_12 > 40.3789 > 7.91539e-05 > 1 > 9_R_25_6_11_10 > 11_R_9_13_19_12 > 9_R_25_6_11_10 > 11_R_9_13_19_12 > ZINC02907794-1037 $$$$ ZINC02907796 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.0265 -2.2479 2.2054 C 0 0 0 0 0 0 0.6866 -1.2073 3.0751 C 0 0 0 0 0 0 -0.2654 -0.1382 3.5758 C 0 0 0 0 0 0 -0.4848 1.0276 2.8172 C 0 0 0 0 0 0 -1.3718 2.0177 3.2809 C 0 0 0 0 0 0 -2.0605 1.8564 4.5063 C 0 0 0 0 0 0 -1.8278 0.6821 5.2633 C 0 0 0 0 0 0 -0.9393 -0.3071 4.8006 C 0 0 0 0 0 0 -3.0173 2.9489 5.0045 C 0 0 2 0 0 0 -4.0088 3.3496 3.8926 C 0 0 0 0 0 0 -2.2373 4.1931 5.5543 C 0 0 1 0 0 0 -1.9256 4.7390 4.6636 H 0 0 0 0 0 0 -3.0857 5.1637 6.4178 C 0 0 0 0 0 0 -2.8474 6.8635 8.2097 C 0 0 0 0 0 0 -1.9145 7.9411 8.7918 C 0 0 0 0 0 0 -1.6622 8.9180 7.7907 O 0 0 0 0 0 0 -0.9996 8.3863 6.6516 C 0 0 0 0 0 0 -1.9055 7.3255 5.9996 C 0 0 0 0 0 0 -0.9342 3.8503 6.2833 C 0 0 0 0 0 0 -0.9662 3.1911 7.5333 C 0 0 0 0 0 0 0.2289 2.9236 8.2268 C 0 0 0 0 0 0 1.4645 3.3127 7.6770 C 0 0 0 0 0 0 1.5054 3.9626 6.4294 C 0 0 0 0 0 0 0.3113 4.2313 5.7340 C 0 0 0 0 0 0 -3.8486 2.4666 6.0410 O 0 0 0 0 0 0 -0.4811 -1.7845 1.3293 H 0 0 0 0 0 0 0.6721 -3.0081 1.8551 H 0 0 0 0 0 0 -0.8155 -2.7531 2.7632 H 0 0 0 0 0 0 1.1602 -1.6972 3.9271 H 0 0 0 0 0 0 1.4918 -0.7381 2.5083 H 0 0 0 0 0 0 0.0276 1.1632 1.8752 H 0 0 0 0 0 0 -1.5110 2.9026 2.6794 H 0 0 0 0 0 0 -2.3103 0.5279 6.2170 H 0 0 0 0 0 0 -0.7741 -1.1971 5.3912 H 0 0 0 0 0 0 -4.5352 2.4773 3.5016 H 0 0 0 0 0 0 -4.7672 4.0462 4.2501 H 0 0 0 0 0 0 -3.5136 3.8272 3.0476 H 0 0 0 0 0 0 -3.9320 5.5599 5.8557 H 0 0 0 0 0 0 -3.5141 4.6084 7.2535 H 0 0 0 0 0 0 -3.8208 7.3018 7.9804 H 0 0 0 0 0 0 -3.0171 6.0898 8.9609 H 0 0 0 0 0 0 -0.9772 7.5062 9.1439 H 0 0 0 0 0 0 -2.3835 8.4241 9.6500 H 0 0 0 0 0 0 -0.0342 7.9630 6.9354 H 0 0 0 0 0 0 -0.7980 9.1954 5.9485 H 0 0 0 0 0 0 -1.3896 6.8980 5.1395 H 0 0 0 0 0 0 -2.8130 7.8000 5.6210 H 0 0 0 0 0 0 -1.9056 2.8645 7.9588 H 0 0 0 0 0 0 0.2020 2.4021 9.1738 H 0 0 0 0 0 0 2.3836 3.0918 8.2025 H 0 0 0 0 0 0 2.4587 4.2373 5.9991 H 0 0 0 0 0 0 0.3695 4.7132 4.7680 H 0 0 0 0 0 0 -4.2162 1.6421 5.7480 H 0 0 0 0 0 0 -2.2617 6.2675 6.9814 N 0 3 0 0 0 0 -1.3990 5.8116 7.2628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02907796 > 9_S_25_6_11_10 > 11_R_9_13_19_12 > 42.5723 > 8.27925e-05 > 1 > 9_S_25_6_11_10 > 11_R_9_13_19_12 > 9_S_25_6_11_10 > 11_R_9_13_19_12 > ZINC02907796-1038 $$$$ ZINC02907798 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.4225 -2.0534 4.5083 C 0 0 0 0 0 0 3.7827 -0.7105 4.8761 C 0 0 0 0 0 0 3.2201 0.0005 3.6605 C 0 0 0 0 0 0 1.8909 -0.2304 3.2574 C 0 0 0 0 0 0 1.3699 0.4230 2.1246 C 0 0 0 0 0 0 2.1701 1.3198 1.3753 C 0 0 0 0 0 0 3.5070 1.5362 1.7849 C 0 0 0 0 0 0 4.0275 0.8842 2.9189 C 0 0 0 0 0 0 1.6214 2.0238 0.1262 C 0 0 1 0 0 0 1.9146 3.5373 0.1832 C 0 0 0 0 0 0 2.1788 1.3795 -1.1904 C 0 0 2 0 0 0 3.1862 1.7839 -1.2902 H 0 0 0 0 0 0 1.4006 1.7549 -2.4791 C 0 0 0 0 0 0 3.2091 1.5761 -4.1933 C 0 0 0 0 0 0 3.7091 0.7321 -5.3803 C 0 0 0 0 0 0 2.6988 0.7015 -6.3792 O 0 0 0 0 0 0 1.4967 0.0880 -5.9337 C 0 0 0 0 0 0 0.9255 0.9082 -4.7626 C 0 0 0 0 0 0 2.3686 -0.1391 -1.1190 C 0 0 0 0 0 0 1.2475 -0.9977 -1.0570 C 0 0 0 0 0 0 1.4216 -2.3943 -1.0420 C 0 0 0 0 0 0 2.7165 -2.9432 -1.0890 C 0 0 0 0 0 0 3.8381 -2.0949 -1.1433 C 0 0 0 0 0 0 3.6665 -0.6977 -1.1586 C 0 0 0 0 0 0 0.2104 1.9540 0.0785 O 0 0 0 0 0 0 3.6947 -2.7228 4.0487 H 0 0 0 0 0 0 5.2440 -1.9186 3.8044 H 0 0 0 0 0 0 4.8200 -2.5508 5.3933 H 0 0 0 0 0 0 4.5183 -0.0684 5.3626 H 0 0 0 0 0 0 2.9858 -0.8654 5.6048 H 0 0 0 0 0 0 1.2684 -0.9177 3.8129 H 0 0 0 0 0 0 0.3536 0.2040 1.8323 H 0 0 0 0 0 0 4.1551 2.1994 1.2333 H 0 0 0 0 0 0 5.0512 1.0600 3.2178 H 0 0 0 0 0 0 1.5403 3.9761 1.1096 H 0 0 0 0 0 0 2.9813 3.7552 0.1365 H 0 0 0 0 0 0 1.4447 4.0777 -0.6386 H 0 0 0 0 0 0 0.3546 1.4713 -2.3539 H 0 0 0 0 0 0 1.4014 2.8328 -2.6445 H 0 0 0 0 0 0 3.0734 2.6119 -4.5105 H 0 0 0 0 0 0 3.9723 1.5810 -3.4147 H 0 0 0 0 0 0 3.9651 -0.2815 -5.0661 H 0 0 0 0 0 0 4.6131 1.1722 -5.8031 H 0 0 0 0 0 0 1.6838 -0.9464 -5.6394 H 0 0 0 0 0 0 0.7843 0.0602 -6.7591 H 0 0 0 0 0 0 0.0210 0.4233 -4.3904 H 0 0 0 0 0 0 0.6321 1.8995 -5.1139 H 0 0 0 0 0 0 0.2466 -0.5918 -0.9958 H 0 0 0 0 0 0 0.5626 -3.0478 -0.9750 H 0 0 0 0 0 0 2.8503 -4.0159 -1.0602 H 0 0 0 0 0 0 4.8322 -2.5205 -1.1537 H 0 0 0 0 0 0 4.5438 -0.0665 -1.1793 H 0 0 0 0 0 0 -0.1149 2.2220 0.9289 H 0 0 0 0 0 0 1.9259 1.0361 -3.6719 N 0 3 0 0 0 0 2.1076 0.0964 -3.3326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02907798 > 9_R_25_6_11_10 > 11_S_9_13_19_12 > 42.4817 > 6.73228e-05 > 1 > 9_R_25_6_11_10 > 11_S_9_13_19_12 > 9_R_25_6_11_10 > 11_S_9_13_19_12 > ZINC02907798-1039 $$$$ ZINC02907802 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.8741 -0.1559 10.2220 C 0 0 0 0 0 0 -3.2405 -0.6802 8.9278 C 0 0 0 0 0 0 -3.5548 0.2090 7.7154 C 0 0 0 0 0 0 -2.9231 -0.3115 6.4193 C 0 0 0 0 0 0 -3.2695 0.5754 5.3647 O 0 0 0 0 0 0 -2.8312 0.2881 4.0921 C 0 0 0 0 0 0 -3.2469 1.1602 3.0675 C 0 0 0 0 0 0 -2.8465 0.9535 1.7342 C 0 0 0 0 0 0 -2.0117 -0.1357 1.4091 C 0 0 0 0 0 0 -1.5975 -1.0217 2.4267 C 0 0 0 0 0 0 -2.0025 -0.8114 3.7592 C 0 0 0 0 0 0 -1.5394 -0.3428 -0.0167 C 0 0 0 0 0 0 0.5747 -0.5182 -1.3085 C 0 0 0 0 0 0 2.0699 -0.1191 -1.3333 C 0 0 1 0 0 0 2.5022 -0.5202 -2.2526 H 0 0 0 0 0 0 2.2308 1.4002 -1.3437 C 0 0 0 0 0 0 1.5618 1.9201 -0.0708 C 0 0 1 0 0 0 1.6744 3.0065 -0.0516 H 0 0 0 0 0 0 0.0591 1.5692 -0.1073 C 0 0 0 0 0 0 2.2229 1.3495 1.1858 C 0 0 0 0 0 0 2.2812 2.0612 2.3272 C 0 0 0 0 0 0 2.8633 1.4649 3.5038 C 0 0 0 0 0 0 3.3211 0.2004 3.4686 C 0 0 0 0 0 0 3.2663 -0.5993 2.2464 C 0 0 0 0 0 0 3.6455 -1.7677 2.2126 O 0 0 0 0 0 0 2.7542 0.0235 1.1363 N 0 0 0 0 0 0 2.8658 -0.7068 -0.1512 C 0 0 0 0 0 0 -3.6351 -0.8062 11.0643 H 0 0 0 0 0 0 -3.5126 0.8441 10.4643 H 0 0 0 0 0 0 -4.9606 -0.1081 10.1405 H 0 0 0 0 0 0 -3.5957 -1.6946 8.7410 H 0 0 0 0 0 0 -2.1602 -0.7516 9.0613 H 0 0 0 0 0 0 -3.2019 1.2237 7.9043 H 0 0 0 0 0 0 -4.6354 0.2794 7.5838 H 0 0 0 0 0 0 -3.2924 -1.3160 6.2059 H 0 0 0 0 0 0 -1.8388 -0.3605 6.5312 H 0 0 0 0 0 0 -3.8868 1.9958 3.3159 H 0 0 0 0 0 0 -3.1902 1.6419 0.9749 H 0 0 0 0 0 0 -0.9715 -1.8748 2.2051 H 0 0 0 0 0 0 -1.6681 -1.5093 4.5128 H 0 0 0 0 0 0 -2.1809 0.1877 -0.7231 H 0 0 0 0 0 0 -1.6336 -1.4057 -0.2473 H 0 0 0 0 0 0 0.4853 -1.6056 -1.2694 H 0 0 0 0 0 0 0.0924 -0.2014 -2.2355 H 0 0 0 0 0 0 3.2864 1.6801 -1.3686 H 0 0 0 0 0 0 1.7748 1.8378 -2.2338 H 0 0 0 0 0 0 -0.4211 2.0356 -0.9697 H 0 0 0 0 0 0 -0.4215 1.9879 0.7783 H 0 0 0 0 0 0 1.8813 3.0655 2.3823 H 0 0 0 0 0 0 2.9304 2.0340 4.4213 H 0 0 0 0 0 0 3.7558 -0.2383 4.3553 H 0 0 0 0 0 0 2.5993 -1.7595 -0.0314 H 0 0 0 0 0 0 3.9258 -0.7077 -0.4155 H 0 0 0 0 0 0 -0.1297 0.0945 -0.1522 N 0 3 1 0 0 0 0.3328 -0.2553 0.6755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02907802 > 14_S_13_27_16_15 > 17_S_20_19_16_18 > 54_S_12_19_13_55 > 63.3664 > 8.70229e-05 > 1 > 14_S_13_27_16_15 > 17_S_20_19_16_18 > 54_S_12_19_13_55 > 14_S_13_27_16_15 > 17_S_20_19_16_18 > 54_S_12_19_13_55 > ZINC02907802-1040 $$$$ ZINC02907803 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.8787 6.0085 -1.3492 C 0 0 0 0 0 0 4.7129 5.2613 -0.0218 C 0 0 0 0 0 0 3.5139 4.3323 -0.0405 C 0 0 0 0 0 0 3.6565 3.0001 -0.4740 C 0 0 0 0 0 0 2.5409 2.1418 -0.5064 C 0 0 0 0 0 0 1.2625 2.6034 -0.1083 C 0 0 0 0 0 0 1.1323 3.9430 0.3272 C 0 0 0 0 0 0 2.2477 4.8014 0.3590 C 0 0 0 0 0 0 0.0434 1.6731 -0.1150 C 0 0 2 0 0 0 -1.1515 2.3270 -0.8402 C 0 0 0 0 0 0 -0.2937 1.2445 1.3506 C 0 0 2 0 0 0 -0.3246 2.1755 1.9167 H 0 0 0 0 0 0 0.8023 0.3619 1.9997 C 0 0 0 0 0 0 0.5401 0.9596 4.4074 C 0 0 0 0 0 0 0.0715 0.4258 5.7735 C 0 0 0 0 0 0 0.8218 -0.7372 6.0951 O 0 0 0 0 0 0 0.6305 -1.7954 5.1659 C 0 0 0 0 0 0 1.1161 -1.3334 3.7800 C 0 0 0 0 0 0 -1.6794 0.6188 1.5377 C 0 0 0 0 0 0 -1.9713 -0.6637 1.0193 C 0 0 0 0 0 0 -3.2306 -1.2516 1.2419 C 0 0 0 0 0 0 -4.2078 -0.5641 1.9850 C 0 0 0 0 0 0 -3.9277 0.7151 2.5001 C 0 0 0 0 0 0 -2.6690 1.3052 2.2781 C 0 0 0 0 0 0 0.3020 0.4965 -0.8558 O 0 0 0 0 0 0 4.0019 6.6174 -1.5715 H 0 0 0 0 0 0 5.7441 6.6709 -1.3187 H 0 0 0 0 0 0 5.0211 5.3139 -2.1776 H 0 0 0 0 0 0 4.6049 5.9763 0.7949 H 0 0 0 0 0 0 5.6141 4.6858 0.1945 H 0 0 0 0 0 0 4.6235 2.6353 -0.7917 H 0 0 0 0 0 0 2.6885 1.1255 -0.8419 H 0 0 0 0 0 0 0.1745 4.3333 0.6376 H 0 0 0 0 0 0 2.1283 5.8263 0.6819 H 0 0 0 0 0 0 -1.9895 1.6378 -0.9551 H 0 0 0 0 0 0 -1.5317 3.1945 -0.3015 H 0 0 0 0 0 0 -0.8744 2.6636 -1.8402 H 0 0 0 0 0 0 0.9531 -0.5195 1.3747 H 0 0 0 0 0 0 1.7632 0.8782 2.0247 H 0 0 0 0 0 0 1.5786 1.2894 4.4788 H 0 0 0 0 0 0 -0.0519 1.8371 4.1460 H 0 0 0 0 0 0 -0.9964 0.1996 5.7652 H 0 0 0 0 0 0 0.2316 1.1770 6.5479 H 0 0 0 0 0 0 -0.4193 -2.0932 5.1395 H 0 0 0 0 0 0 1.2000 -2.6654 5.4956 H 0 0 0 0 0 0 0.9402 -2.1278 3.0522 H 0 0 0 0 0 0 2.1938 -1.1596 3.8053 H 0 0 0 0 0 0 -1.2403 -1.2009 0.4299 H 0 0 0 0 0 0 -3.4552 -2.2258 0.8292 H 0 0 0 0 0 0 -5.1798 -1.0111 2.1442 H 0 0 0 0 0 0 -4.6882 1.2479 3.0546 H 0 0 0 0 0 0 -2.4828 2.2943 2.6734 H 0 0 0 0 0 0 0.4410 0.7485 -1.7596 H 0 0 0 0 0 0 0.4163 -0.0913 3.3629 N 0 3 0 0 0 0 -0.5679 -0.3247 3.2793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02907803 > 9_S_25_6_11_10 > 11_S_9_13_19_12 > 40.4522 > 5.35095e-05 > 1 > 9_S_25_6_11_10 > 11_S_9_13_19_12 > 9_S_25_6_11_10 > 11_S_9_13_19_12 > ZINC02907803-1041 $$$$ ZINC02910457 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.9087 -7.1521 5.1090 C 0 0 0 0 0 0 -6.7380 -6.2134 4.4669 C 0 0 0 0 0 0 -6.4945 -5.8575 3.1266 C 0 0 0 0 0 0 -5.4148 -6.4377 2.4248 C 0 0 0 0 0 0 -4.5907 -7.3863 3.0698 C 0 0 0 0 0 0 -4.8379 -7.7403 4.4101 C 0 0 0 0 0 0 -5.1347 -6.0424 0.9880 C 0 0 0 0 0 0 -3.4201 -5.0088 -0.4590 C 0 0 0 0 0 0 -2.1756 -4.1005 -0.5026 C 0 0 0 0 0 0 -2.5050 -2.6962 0.0268 C 0 0 0 0 0 0 -3.0927 -2.8166 1.4455 C 0 0 0 0 0 0 -4.3223 -3.7407 1.4609 C 0 0 0 0 0 0 -1.3245 -1.8368 0.0105 N 0 0 0 0 0 0 -1.3809 -0.4979 0.0453 C 0 0 0 0 0 0 -2.4504 0.1017 0.1299 O 0 0 0 0 0 0 -0.0651 0.1051 -0.0221 C 0 0 0 0 0 0 0.0783 1.4427 -0.0005 C 0 0 0 0 0 0 1.2970 2.1808 -0.0581 C 0 0 0 0 0 0 1.5703 3.5204 -0.0476 C 0 0 0 0 0 0 2.9851 3.6450 -0.1298 C 0 0 0 0 0 0 3.4728 2.3707 -0.1846 C 0 0 0 0 0 0 2.4563 1.4662 -0.1418 O 0 0 0 0 0 0 -6.1010 -7.4289 6.1368 H 0 0 0 0 0 0 -7.5660 -5.7729 5.0059 H 0 0 0 0 0 0 -7.1494 -5.1402 2.6511 H 0 0 0 0 0 0 -3.7706 -7.8621 2.5503 H 0 0 0 0 0 0 -4.2127 -8.4705 4.9061 H 0 0 0 0 0 0 -6.0280 -5.6187 0.5246 H 0 0 0 0 0 0 -4.9034 -6.9541 0.4337 H 0 0 0 0 0 0 -4.1749 -4.6341 -1.1538 H 0 0 0 0 0 0 -3.1453 -6.0068 -0.8056 H 0 0 0 0 0 0 -1.8096 -4.0335 -1.5293 H 0 0 0 0 0 0 -1.3677 -4.5459 0.0811 H 0 0 0 0 0 0 -3.2563 -2.2501 -0.6311 H 0 0 0 0 0 0 -2.3357 -3.1857 2.1396 H 0 0 0 0 0 0 -3.3838 -1.8312 1.8158 H 0 0 0 0 0 0 -5.1309 -3.2886 0.8831 H 0 0 0 0 0 0 -4.6810 -3.8221 2.4879 H 0 0 0 0 0 0 -0.4080 -2.2510 -0.0725 H 0 0 0 0 0 0 0.8207 -0.5091 -0.0908 H 0 0 0 0 0 0 -0.8109 2.0554 0.0677 H 0 0 0 0 0 0 0.8410 4.3155 0.0117 H 0 0 0 0 0 0 3.5720 4.5523 -0.1470 H 0 0 0 0 0 0 4.4660 1.9500 -0.2529 H 0 0 0 0 0 0 -3.9992 -5.0878 0.9107 N 0 3 0 0 0 0 -3.2890 -5.4790 1.5146 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02910457 > 18.1286 > 0.000140865 > 1 > ZINC02910457-1042 $$$$ ZINC02912361 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.3182 8.5316 3.8633 C 0 0 0 0 0 0 0.8454 7.0827 4.0253 C 0 0 0 0 0 0 1.5142 6.1319 3.0226 C 0 0 0 0 0 0 1.0385 4.6811 3.1848 C 0 0 0 0 0 0 1.6989 3.7332 2.1671 C 0 0 0 0 0 0 1.4269 2.2122 2.3477 C 0 0 2 0 0 0 1.8605 1.9342 3.3111 H 0 0 0 0 0 0 2.1056 1.3093 1.2745 C 0 0 2 0 0 0 1.9735 0.2803 1.6174 H 0 0 0 0 0 0 -0.0549 1.0447 0.0237 C 0 0 1 0 0 0 -0.1730 -0.0363 -0.0754 H 0 0 0 0 0 0 -0.7019 1.3750 1.3591 C 0 0 0 0 0 0 -0.0574 1.8860 2.4233 C 0 0 0 0 0 0 -0.6740 2.1717 3.6344 N 0 0 0 0 0 0 -2.0777 2.2037 3.6492 O 0 0 0 0 0 0 -0.7826 1.7174 -1.1303 C 0 0 0 0 0 0 -1.0431 3.1067 -1.0935 C 0 0 0 0 0 0 -1.6969 3.7336 -2.1713 C 0 0 0 0 0 0 -2.0953 2.9781 -3.2898 C 0 0 0 0 0 0 -1.8465 1.5934 -3.3288 C 0 0 0 0 0 0 -1.1940 0.9631 -2.2520 C 0 0 0 0 0 0 2.0807 0.5813 -1.1182 C 0 0 0 0 0 0 3.6197 1.5169 1.1677 C 0 0 0 0 0 0 4.1730 2.6160 0.4654 C 0 0 0 0 0 0 5.5688 2.7696 0.3666 C 0 0 0 0 0 0 6.4256 1.8279 0.9647 C 0 0 0 0 0 0 5.8864 0.7328 1.6638 C 0 0 0 0 0 0 4.4907 0.5773 1.7645 C 0 0 0 0 0 0 1.0906 8.9156 2.8683 H 0 0 0 0 0 0 0.8281 9.1836 4.5874 H 0 0 0 0 0 0 2.3942 8.6184 4.0184 H 0 0 0 0 0 0 -0.2384 7.0458 3.9047 H 0 0 0 0 0 0 1.0528 6.7521 5.0441 H 0 0 0 0 0 0 2.5971 6.1813 3.1491 H 0 0 0 0 0 0 1.3061 6.4758 2.0082 H 0 0 0 0 0 0 -0.0461 4.6640 3.0683 H 0 0 0 0 0 0 1.2590 4.3476 4.1999 H 0 0 0 0 0 0 2.7717 3.9074 2.2461 H 0 0 0 0 0 0 1.4083 4.0484 1.1647 H 0 0 0 0 0 0 -1.7614 1.1610 1.4183 H 0 0 0 0 0 0 -0.2523 2.7680 4.3428 H 0 0 0 0 0 0 -2.3697 1.5106 4.2298 H 0 0 0 0 0 0 -0.7628 3.7055 -0.2375 H 0 0 0 0 0 0 -1.9042 4.7947 -2.1400 H 0 0 0 0 0 0 -2.6031 3.4596 -4.1145 H 0 0 0 0 0 0 -2.1655 1.0160 -4.1859 H 0 0 0 0 0 0 -1.0219 -0.1032 -2.3012 H 0 0 0 0 0 0 1.5502 0.6591 -2.0673 H 0 0 0 0 0 0 3.0940 0.9278 -1.3190 H 0 0 0 0 0 0 2.1377 -0.4759 -0.8545 H 0 0 0 0 0 0 3.5435 3.3595 -0.0014 H 0 0 0 0 0 0 5.9891 3.6131 -0.1643 H 0 0 0 0 0 0 7.4981 1.9481 0.8920 H 0 0 0 0 0 0 6.5487 0.0137 2.1266 H 0 0 0 0 0 0 4.1044 -0.2712 2.3123 H 0 0 0 0 0 0 1.4035 1.3653 -0.0451 N 0 3 2 0 0 0 1.4409 2.3337 -0.3275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 56 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 10 56 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 56 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02912361 > 6_R_13_8_5_7 > 8_R_56_23_6_9 > 10_S_56_16_12_11 > 56_S_8_10_22_57 > 42.394 > 8.81808e-05 > 1 > 6_R_13_8_5_7 > 8_R_56_23_6_9 > 10_S_56_16_12_11 > 56_S_8_10_22_57 > 6_R_13_8_5_7 > 8_R_56_23_6_9 > 10_S_56_16_12_11 > 56_S_8_10_22_57 > ZINC02912361-1043 $$$$ ZINC02922686 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.6576 3.4272 0.7386 C 0 0 0 0 0 0 6.1372 3.5221 0.6008 C 0 0 0 0 0 0 5.6121 2.2042 0.5270 O 0 0 0 0 0 0 4.2462 2.0445 0.4608 C 0 0 0 0 0 0 3.7580 0.7255 0.5006 C 0 0 0 0 0 0 2.3767 0.4626 0.4370 C 0 0 0 0 0 0 1.4456 1.5226 0.3281 C 0 0 0 0 0 0 1.9373 2.8474 0.2825 C 0 0 0 0 0 0 3.3198 3.1089 0.3506 C 0 0 0 0 0 0 -0.0603 1.2492 0.2263 C 0 0 1 0 0 0 -0.8573 2.1415 1.2014 C 0 0 0 0 0 0 -0.5205 1.4074 -1.2603 C 0 0 1 0 0 0 -0.1149 2.3675 -1.5799 H 0 0 0 0 0 0 0.0724 0.3321 -2.2065 C 0 0 0 0 0 0 -0.3680 -0.8071 -4.3627 C 0 0 0 0 0 0 -0.9795 -0.6369 -5.7653 C 0 0 0 0 0 0 -0.3165 0.4313 -6.4279 O 0 0 0 0 0 0 -0.4752 1.6785 -5.7660 C 0 0 0 0 0 0 0.1540 1.5825 -4.3639 C 0 0 0 0 0 0 -2.0348 1.5290 -1.4567 C 0 0 0 0 0 0 -2.8852 0.4220 -1.2328 C 0 0 0 0 0 0 -4.2690 0.5291 -1.4663 C 0 0 0 0 0 0 -4.8143 1.7419 -1.9264 C 0 0 0 0 0 0 -3.9759 2.8503 -2.1468 C 0 0 0 0 0 0 -2.5915 2.7455 -1.9133 C 0 0 0 0 0 0 -0.3667 -0.0707 0.6306 O 0 0 0 0 0 0 7.9342 2.8783 1.6391 H 0 0 0 0 0 0 8.0966 2.9111 -0.1155 H 0 0 0 0 0 0 8.1079 4.4180 0.7995 H 0 0 0 0 0 0 5.8856 4.0834 -0.3002 H 0 0 0 0 0 0 5.7237 4.0507 1.4613 H 0 0 0 0 0 0 4.4581 -0.0934 0.5871 H 0 0 0 0 0 0 2.0509 -0.5670 0.4695 H 0 0 0 0 0 0 1.2612 3.6849 0.1969 H 0 0 0 0 0 0 3.6475 4.1371 0.3176 H 0 0 0 0 0 0 -0.4802 2.0532 2.2211 H 0 0 0 0 0 0 -0.8059 3.1949 0.9275 H 0 0 0 0 0 0 -1.9156 1.8773 1.2281 H 0 0 0 0 0 0 1.1631 0.3589 -2.2023 H 0 0 0 0 0 0 -0.2036 -0.6533 -1.8283 H 0 0 0 0 0 0 0.6741 -1.1213 -4.4501 H 0 0 0 0 0 0 -0.8953 -1.6027 -3.8329 H 0 0 0 0 0 0 -2.0522 -0.4424 -5.7094 H 0 0 0 0 0 0 -0.8515 -1.5505 -6.3472 H 0 0 0 0 0 0 -1.5316 1.9473 -5.7086 H 0 0 0 0 0 0 0.0196 2.4556 -6.3499 H 0 0 0 0 0 0 0.0109 2.5301 -3.8440 H 0 0 0 0 0 0 1.2317 1.4319 -4.4549 H 0 0 0 0 0 0 -2.4885 -0.5136 -0.8617 H 0 0 0 0 0 0 -4.9182 -0.3153 -1.2778 H 0 0 0 0 0 0 -5.8796 1.8271 -2.0930 H 0 0 0 0 0 0 -4.4018 3.7860 -2.4827 H 0 0 0 0 0 0 -1.9705 3.6152 -2.0782 H 0 0 0 0 0 0 -0.1536 -0.1503 1.5516 H 0 0 0 0 0 0 -0.4478 0.4617 -3.5943 N 0 3 0 0 0 0 -1.4341 0.6685 -3.4739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02922686 > 10_R_26_7_12_11 > 12_R_10_14_20_13 > 43.0436 > 8.57715e-05 > 1 > 10_R_26_7_12_11 > 12_R_10_14_20_13 > 10_R_26_7_12_11 > 12_R_10_14_20_13 > ZINC02922686-1044 $$$$ ZINC02922688 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.1607 -1.3032 -5.8395 C 0 0 0 0 0 0 5.6717 -0.3968 -4.7086 C 0 0 0 0 0 0 4.3927 -0.8527 -4.2924 O 0 0 0 0 0 0 3.7447 -0.1659 -3.2899 C 0 0 0 0 0 0 2.4648 -0.6254 -2.9293 C 0 0 0 0 0 0 1.7253 0.0124 -1.9157 C 0 0 0 0 0 0 2.2539 1.1343 -1.2342 C 0 0 0 0 0 0 3.5443 1.5897 -1.5909 C 0 0 0 0 0 0 4.2817 0.9519 -2.6077 C 0 0 0 0 0 0 1.4662 1.8303 -0.1143 C 0 0 2 0 0 0 1.4463 3.3574 -0.3318 C 0 0 0 0 0 0 2.0250 1.4602 1.3041 C 0 0 1 0 0 0 2.9083 2.0876 1.4254 H 0 0 0 0 0 0 1.0679 1.7762 2.4843 C 0 0 0 0 0 0 0.5737 1.0775 4.8132 C 0 0 0 0 0 0 1.1944 0.5264 6.1099 C 0 0 0 0 0 0 2.1911 1.4332 6.5618 O 0 0 0 0 0 0 3.2605 1.5868 5.6388 C 0 0 0 0 0 0 2.7056 2.1753 4.3284 C 0 0 0 0 0 0 2.5430 0.0236 1.4236 C 0 0 0 0 0 0 1.6439 -1.0662 1.3811 C 0 0 0 0 0 0 2.1148 -2.3829 1.5405 C 0 0 0 0 0 0 3.4868 -2.6203 1.7443 C 0 0 0 0 0 0 4.3893 -1.5411 1.7814 C 0 0 0 0 0 0 3.9206 -0.2232 1.6221 C 0 0 0 0 0 0 0.1011 1.4656 -0.1496 O 0 0 0 0 0 0 5.4745 -1.2751 -6.6863 H 0 0 0 0 0 0 7.1433 -0.9917 -6.1942 H 0 0 0 0 0 0 6.2371 -2.3381 -5.5054 H 0 0 0 0 0 0 5.6127 0.6332 -5.0639 H 0 0 0 0 0 0 6.3781 -0.4339 -3.8780 H 0 0 0 0 0 0 2.0495 -1.4837 -3.4379 H 0 0 0 0 0 0 0.7565 -0.3912 -1.6616 H 0 0 0 0 0 0 3.9915 2.4327 -1.0876 H 0 0 0 0 0 0 5.2611 1.3374 -2.8466 H 0 0 0 0 0 0 0.8068 3.8660 0.3898 H 0 0 0 0 0 0 2.4374 3.8019 -0.2443 H 0 0 0 0 0 0 1.0707 3.6091 -1.3250 H 0 0 0 0 0 0 0.8208 2.8377 2.5222 H 0 0 0 0 0 0 0.1240 1.2540 2.3216 H 0 0 0 0 0 0 0.0443 2.0090 5.0236 H 0 0 0 0 0 0 -0.1679 0.3690 4.4393 H 0 0 0 0 0 0 1.6243 -0.4648 5.9539 H 0 0 0 0 0 0 0.4303 0.4241 6.8814 H 0 0 0 0 0 0 3.7548 0.6290 5.4654 H 0 0 0 0 0 0 4.0065 2.2567 6.0682 H 0 0 0 0 0 0 3.5196 2.2714 3.6095 H 0 0 0 0 0 0 2.3233 3.1816 4.5107 H 0 0 0 0 0 0 0.5896 -0.9031 1.2015 H 0 0 0 0 0 0 1.4271 -3.2158 1.4876 H 0 0 0 0 0 0 3.8502 -3.6335 1.8495 H 0 0 0 0 0 0 5.4457 -1.7305 1.9138 H 0 0 0 0 0 0 4.6357 0.5875 1.6345 H 0 0 0 0 0 0 -0.2007 1.5761 -1.0426 H 0 0 0 0 0 0 1.6213 1.3145 3.7867 N 0 3 0 0 0 0 2.0296 0.4093 3.5744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02922688 > 10_S_26_7_12_11 > 12_R_10_14_20_13 > 44.9544 > 4.47308e-05 > 1 > 10_S_26_7_12_11 > 12_R_10_14_20_13 > 10_S_26_7_12_11 > 12_R_10_14_20_13 > ZINC02922688-1045 $$$$ ZINC02922690 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.9762 1.1202 -7.5155 C 0 0 0 0 0 0 -1.7370 2.0141 -6.2977 C 0 0 0 0 0 0 -0.4392 1.7397 -5.7903 O 0 0 0 0 0 0 0.0027 2.4512 -4.6971 C 0 0 0 0 0 0 1.3065 2.1771 -4.2451 C 0 0 0 0 0 0 1.8456 2.8542 -3.1351 C 0 0 0 0 0 0 1.0860 3.8296 -2.4464 C 0 0 0 0 0 0 -0.2277 4.0977 -2.8957 C 0 0 0 0 0 0 -0.7645 3.4212 -4.0087 C 0 0 0 0 0 0 1.6542 4.5644 -1.2231 C 0 0 1 0 0 0 1.4414 6.0864 -1.3562 C 0 0 0 0 0 0 1.0487 4.0155 0.1159 C 0 0 2 0 0 0 0.0676 4.4853 0.1886 H 0 0 0 0 0 0 1.8406 4.3988 1.3944 C 0 0 0 0 0 0 0.0135 4.4078 3.0984 C 0 0 0 0 0 0 -0.5435 3.6517 4.3189 C 0 0 0 0 0 0 0.4570 3.6077 5.3270 O 0 0 0 0 0 0 1.6226 2.9029 4.9212 C 0 0 0 0 0 0 2.2492 3.6317 3.7184 C 0 0 0 0 0 0 0.7650 2.5102 0.1104 C 0 0 0 0 0 0 -0.5652 2.0354 0.1677 C 0 0 0 0 0 0 -0.8231 0.6522 0.2127 C 0 0 0 0 0 0 0.2438 -0.2654 0.2014 C 0 0 0 0 0 0 1.5704 0.1996 0.1379 C 0 0 0 0 0 0 1.8309 1.5820 0.0929 C 0 0 0 0 0 0 3.0588 4.4239 -1.1519 O 0 0 0 0 0 0 -1.2365 1.3138 -8.2927 H 0 0 0 0 0 0 -1.9092 0.0661 -7.2455 H 0 0 0 0 0 0 -2.9639 1.2952 -7.9421 H 0 0 0 0 0 0 -2.4938 1.8096 -5.5388 H 0 0 0 0 0 0 -1.8184 3.0621 -6.5906 H 0 0 0 0 0 0 1.8972 1.4318 -4.7583 H 0 0 0 0 0 0 2.8431 2.5930 -2.8147 H 0 0 0 0 0 0 -0.8469 4.8232 -2.3915 H 0 0 0 0 0 0 -1.7708 3.6619 -4.3159 H 0 0 0 0 0 0 1.9274 6.6401 -0.5527 H 0 0 0 0 0 0 1.8512 6.4610 -2.2957 H 0 0 0 0 0 0 0.3872 6.3613 -1.3368 H 0 0 0 0 0 0 2.8675 4.0450 1.2919 H 0 0 0 0 0 0 1.9066 5.4810 1.5115 H 0 0 0 0 0 0 0.2094 5.4474 3.3686 H 0 0 0 0 0 0 -0.7433 4.4220 2.3138 H 0 0 0 0 0 0 -0.8582 2.6416 4.0499 H 0 0 0 0 0 0 -1.4219 4.1644 4.7129 H 0 0 0 0 0 0 1.3752 1.8689 4.6736 H 0 0 0 0 0 0 2.3270 2.8712 5.7533 H 0 0 0 0 0 0 3.1251 3.0765 3.3773 H 0 0 0 0 0 0 2.5997 4.6189 4.0261 H 0 0 0 0 0 0 -1.4019 2.7198 0.1574 H 0 0 0 0 0 0 -1.8416 0.2893 0.2369 H 0 0 0 0 0 0 0.0438 -1.3281 0.2185 H 0 0 0 0 0 0 2.3872 -0.5083 0.1042 H 0 0 0 0 0 0 2.8554 1.9219 0.0202 H 0 0 0 0 0 0 3.4109 4.6408 -2.0062 H 0 0 0 0 0 0 1.2651 3.7684 2.6139 N 0 3 0 0 0 0 1.0295 2.8263 2.3169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02922690 > 10_R_26_7_12_11 > 12_S_10_14_20_13 > 44.9544 > 5.60138e-05 > 1 > 10_R_26_7_12_11 > 12_S_10_14_20_13 > 10_R_26_7_12_11 > 12_S_10_14_20_13 > ZINC02922690-1046 $$$$ ZINC02922692 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.3362 -0.6769 5.1576 C 0 0 0 0 0 0 4.9878 -0.2379 4.5844 C 0 0 0 0 0 0 4.7766 -0.9277 3.3606 O 0 0 0 0 0 0 3.6441 -0.6406 2.6321 C 0 0 0 0 0 0 3.5234 -1.2601 1.3746 C 0 0 0 0 0 0 2.4001 -1.0291 0.5585 C 0 0 0 0 0 0 1.3625 -0.1681 0.9877 C 0 0 0 0 0 0 1.4818 0.4497 2.2538 C 0 0 0 0 0 0 2.6087 0.2207 3.0674 C 0 0 0 0 0 0 0.1181 0.0683 0.1224 C 0 0 2 0 0 0 -0.2050 1.5731 0.0077 C 0 0 0 0 0 0 -1.0761 -0.7710 0.6848 C 0 0 2 0 0 0 -1.0997 -0.5474 1.7515 H 0 0 0 0 0 0 -0.8702 -2.3017 0.5514 C 0 0 0 0 0 0 -2.1865 -3.1353 2.5000 C 0 0 0 0 0 0 -3.4636 -3.8975 2.8989 C 0 0 0 0 0 0 -3.4330 -5.1886 2.3063 O 0 0 0 0 0 0 -3.4202 -5.1470 0.8858 C 0 0 0 0 0 0 -2.1427 -4.4241 0.4215 C 0 0 0 0 0 0 -2.4556 -0.3603 0.1607 C 0 0 0 0 0 0 -2.8210 -0.6021 -1.1835 C 0 0 0 0 0 0 -4.1093 -0.2686 -1.6417 C 0 0 0 0 0 0 -5.0432 0.3078 -0.7611 C 0 0 0 0 0 0 -4.6862 0.5568 0.5770 C 0 0 0 0 0 0 -3.3979 0.2246 1.0373 C 0 0 0 0 0 0 0.3398 -0.3443 -1.2118 O 0 0 0 0 0 0 6.3522 -1.7513 5.3416 H 0 0 0 0 0 0 7.1478 -0.4437 4.4680 H 0 0 0 0 0 0 6.5437 -0.1719 6.1011 H 0 0 0 0 0 0 4.9936 0.8408 4.4190 H 0 0 0 0 0 0 4.1941 -0.4719 5.2954 H 0 0 0 0 0 0 4.3106 -1.9175 1.0330 H 0 0 0 0 0 0 2.3525 -1.5292 -0.3980 H 0 0 0 0 0 0 0.7113 1.1114 2.6204 H 0 0 0 0 0 0 2.6581 0.7189 4.0239 H 0 0 0 0 0 0 0.6610 2.1417 -0.3340 H 0 0 0 0 0 0 -1.0135 1.7668 -0.6990 H 0 0 0 0 0 0 -0.5159 1.9990 0.9612 H 0 0 0 0 0 0 -0.7036 -2.5391 -0.5003 H 0 0 0 0 0 0 0.0285 -2.6277 1.0772 H 0 0 0 0 0 0 -1.3134 -3.6345 2.9254 H 0 0 0 0 0 0 -2.2195 -2.1349 2.9322 H 0 0 0 0 0 0 -4.3603 -3.3576 2.5889 H 0 0 0 0 0 0 -3.5162 -4.0057 3.9829 H 0 0 0 0 0 0 -4.3163 -4.6483 0.5118 H 0 0 0 0 0 0 -3.4391 -6.1670 0.5000 H 0 0 0 0 0 0 -2.1418 -4.3562 -0.6680 H 0 0 0 0 0 0 -1.2647 -5.0090 0.7032 H 0 0 0 0 0 0 -2.1119 -1.0275 -1.8810 H 0 0 0 0 0 0 -4.3791 -0.4401 -2.6750 H 0 0 0 0 0 0 -6.0286 0.5758 -1.1176 H 0 0 0 0 0 0 -5.4011 1.0171 1.2456 H 0 0 0 0 0 0 -3.1440 0.4375 2.0666 H 0 0 0 0 0 0 1.0164 0.2096 -1.5795 H 0 0 0 0 0 0 -2.0563 -3.0674 1.0205 N 0 3 0 0 0 0 -2.8496 -2.5416 0.6677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02922692 > 10_S_26_7_12_11 > 12_S_10_14_20_13 > 43.0436 > 4.76752e-05 > 1 > 10_S_26_7_12_11 > 12_S_10_14_20_13 > 10_S_26_7_12_11 > 12_S_10_14_20_13 > ZINC02922692-1047 $$$$ ZINC02924659 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.3714 1.1611 -0.4252 C 0 0 0 0 0 0 0.7645 1.6119 -1.1259 C 0 0 0 0 0 0 1.9758 0.8997 -1.0332 C 0 0 0 0 0 0 2.0621 -0.2577 -0.2320 C 0 0 0 0 0 0 0.9228 -0.7076 0.4676 C 0 0 0 0 0 0 -0.2926 -0.0010 0.3675 C 0 0 0 0 0 0 3.3875 -0.9862 -0.1160 C 0 0 0 0 0 0 3.8629 -1.3493 -1.4023 O 0 0 0 0 0 0 5.1820 -1.7257 -1.5547 C 0 0 0 0 0 0 5.9898 -2.1328 -0.4633 C 0 0 0 0 0 0 7.3168 -2.5534 -0.6701 C 0 0 0 0 0 0 7.8525 -2.5825 -1.9692 C 0 0 0 0 0 0 7.0610 -2.1845 -3.0621 C 0 0 0 0 0 0 5.7336 -1.7446 -2.8662 C 0 0 0 0 0 0 4.9555 -1.3400 -4.0515 C 0 0 0 0 0 0 4.1141 -0.3677 -4.0124 N 0 0 0 0 0 0 3.3036 -0.1750 -5.0731 N 0 0 0 0 0 0 2.3336 0.7492 -5.0558 C 0 0 0 0 0 0 2.2884 1.6995 -4.2734 O 0 0 0 0 0 0 1.1810 0.6090 -6.0383 C 0 0 0 0 0 0 -0.8053 0.5636 -4.5410 C 0 0 0 0 0 0 -1.8644 1.4445 -3.8556 C 0 0 0 0 0 0 -2.7287 2.1802 -4.8888 C 0 0 0 0 0 0 -1.8370 2.9784 -5.8505 C 0 0 0 0 0 0 -0.7744 2.0777 -6.5056 C 0 0 0 0 0 0 -1.2986 1.7136 -0.4774 H 0 0 0 0 0 0 0.7209 2.5133 -1.7190 H 0 0 0 0 0 0 2.8499 1.2459 -1.5690 H 0 0 0 0 0 0 0.9792 -1.5897 1.0897 H 0 0 0 0 0 0 -1.1594 -0.3427 0.9155 H 0 0 0 0 0 0 4.0927 -0.3189 0.3826 H 0 0 0 0 0 0 3.2734 -1.8778 0.5022 H 0 0 0 0 0 0 5.6076 -2.1450 0.5460 H 0 0 0 0 0 0 7.9224 -2.8623 0.1704 H 0 0 0 0 0 0 8.8707 -2.9101 -2.1265 H 0 0 0 0 0 0 7.4880 -2.2084 -4.0544 H 0 0 0 0 0 0 5.1161 -1.8972 -4.9756 H 0 0 0 0 0 0 3.3488 -0.8924 -5.7825 H 0 0 0 0 0 0 1.5101 1.0353 -6.9870 H 0 0 0 0 0 0 0.9290 -0.4380 -6.2142 H 0 0 0 0 0 0 -1.2916 -0.2515 -5.0799 H 0 0 0 0 0 0 -0.1765 0.1035 -3.7755 H 0 0 0 0 0 0 -1.3783 2.1697 -3.2008 H 0 0 0 0 0 0 -2.4958 0.8322 -3.2089 H 0 0 0 0 0 0 -3.4310 2.8473 -4.3851 H 0 0 0 0 0 0 -3.3354 1.4645 -5.4468 H 0 0 0 0 0 0 -1.3529 3.7947 -5.3107 H 0 0 0 0 0 0 -2.4518 3.4498 -6.6196 H 0 0 0 0 0 0 -0.1221 2.6919 -7.1290 H 0 0 0 0 0 0 -1.2535 1.3530 -7.1666 H 0 0 0 0 0 0 0.0299 1.3614 -5.4816 N 0 3 0 0 0 0 0.5077 2.0535 -4.9062 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02924659 > 39.5424 > 7.38657e-05 > 1 > ZINC02924659-1048 $$$$ ZINC02927906 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.2207 4.2201 0.8624 C 0 0 0 0 0 0 3.2304 3.2077 0.9445 O 0 0 0 0 0 0 3.5366 2.0852 0.1267 C 0 0 0 0 0 0 2.4572 1.0206 0.3422 C 0 0 0 0 0 0 1.1483 1.6484 0.2560 N 0 0 0 0 0 0 0.0259 1.0393 -0.1338 C 0 0 0 0 0 0 -0.0201 -0.1469 -0.4477 O 0 0 0 0 0 0 -1.2250 1.8736 -0.0883 C 0 0 0 0 0 0 -1.1884 3.2708 -0.3054 C 0 0 0 0 0 0 -2.3770 4.0271 -0.2843 C 0 0 0 0 0 0 -3.6173 3.3929 -0.0547 C 0 0 0 0 0 0 -3.6610 1.9966 0.1410 C 0 0 0 0 0 0 -2.4711 1.2453 0.1229 C 0 0 0 0 0 0 -4.8993 4.2018 -0.0135 C 0 0 0 0 0 0 -6.7646 4.8995 1.4505 C 0 0 0 0 0 0 -7.3266 4.7223 2.8671 C 0 0 0 0 0 0 -6.3666 5.2235 3.9296 C 0 0 0 0 0 0 -6.8423 5.4677 5.2344 C 0 0 0 0 0 0 -5.9580 5.9009 6.2396 C 0 0 0 0 0 0 -4.5949 6.0880 5.9461 C 0 0 0 0 0 0 -4.1141 5.8447 4.6457 C 0 0 0 0 0 0 -4.9942 5.4125 3.6309 C 0 0 0 0 0 0 -4.4510 5.1781 2.2278 C 0 0 0 0 0 0 3.9421 5.0598 1.4994 H 0 0 0 0 0 0 5.1911 3.8526 1.1995 H 0 0 0 0 0 0 4.3235 4.5922 -0.1579 H 0 0 0 0 0 0 4.5178 1.6768 0.3751 H 0 0 0 0 0 0 3.5623 2.3876 -0.9218 H 0 0 0 0 0 0 2.5626 0.5713 1.3304 H 0 0 0 0 0 0 2.5681 0.2176 -0.3895 H 0 0 0 0 0 0 1.1165 2.6130 0.5479 H 0 0 0 0 0 0 -0.2496 3.7687 -0.5067 H 0 0 0 0 0 0 -2.3196 5.0925 -0.4604 H 0 0 0 0 0 0 -4.5976 1.4785 0.2936 H 0 0 0 0 0 0 -2.5087 0.1721 0.2617 H 0 0 0 0 0 0 -4.7552 5.1706 -0.4960 H 0 0 0 0 0 0 -5.6476 3.6700 -0.6042 H 0 0 0 0 0 0 -6.7728 5.9553 1.1716 H 0 0 0 0 0 0 -7.4144 4.3815 0.7430 H 0 0 0 0 0 0 -7.5366 3.6701 3.0669 H 0 0 0 0 0 0 -8.2784 5.2496 2.9583 H 0 0 0 0 0 0 -7.8857 5.3212 5.4788 H 0 0 0 0 0 0 -6.3247 6.0877 7.2398 H 0 0 0 0 0 0 -3.9190 6.4205 6.7222 H 0 0 0 0 0 0 -3.0638 5.9993 4.4396 H 0 0 0 0 0 0 -3.4887 4.6703 2.3138 H 0 0 0 0 0 0 -4.2612 6.1494 1.7673 H 0 0 0 0 0 0 -5.3765 4.3803 1.3802 N 0 3 2 0 0 0 -5.3907 3.4586 1.7939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02927906 > 48_R_14_23_15_49 > 12.9848 > 9.77147e-05 > 1 > 48_R_14_23_15_49 > 48_R_14_23_15_49 > ZINC02927906-1049 $$$$ ZINC02939309 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -10.5101 -0.2402 6.8903 C 0 0 0 0 0 0 -10.6761 -1.1084 5.7791 O 0 0 0 0 0 0 -9.5546 -1.5792 5.1305 C 0 0 0 0 0 0 -8.2324 -1.2312 5.4964 C 0 0 0 0 0 0 -7.1321 -1.7467 4.7885 C 0 0 0 0 0 0 -7.3336 -2.6164 3.6922 C 0 0 0 0 0 0 -8.6512 -2.9762 3.3380 C 0 0 0 0 0 0 -9.7653 -2.4601 4.0462 C 0 0 0 0 0 0 -11.0750 -2.7660 3.7402 O 0 0 0 0 0 0 -11.3436 -3.6861 2.6938 C 0 0 0 0 0 0 -6.2719 -3.1909 2.9366 N 0 0 0 0 0 0 -5.0127 -2.7440 2.7968 C 0 0 0 0 0 0 -4.5474 -1.7288 3.3174 O 0 0 0 0 0 0 -4.0598 -3.5356 1.9051 C 0 0 0 0 0 0 -1.5837 -3.5171 2.2876 C 0 0 0 0 0 0 -0.3457 -2.5964 2.3844 C 0 0 0 0 0 0 -0.1282 -1.7764 1.1835 N 0 0 0 0 0 0 -1.3339 -1.0963 0.6892 C 0 0 0 0 0 0 -2.5637 -2.0265 0.5887 C 0 0 0 0 0 0 1.1199 -1.4072 0.7795 C 0 0 0 0 0 0 1.4242 -1.0296 -0.5518 C 0 0 0 0 0 0 2.7419 -0.6546 -0.8952 C 0 0 0 0 0 0 3.7392 -0.6591 0.0971 C 0 0 0 0 0 0 3.3994 -1.0387 1.4070 C 0 0 0 0 0 0 -11.4902 0.0270 7.2855 H 0 0 0 0 0 0 -9.9522 -0.7223 7.6941 H 0 0 0 0 0 0 -10.0084 0.6847 6.6031 H 0 0 0 0 0 0 -8.0376 -0.5684 6.3254 H 0 0 0 0 0 0 -6.1460 -1.4615 5.1207 H 0 0 0 0 0 0 -8.8054 -3.6483 2.5091 H 0 0 0 0 0 0 -10.9007 -4.6620 2.8963 H 0 0 0 0 0 0 -12.4215 -3.8260 2.6094 H 0 0 0 0 0 0 -10.9848 -3.3139 1.7335 H 0 0 0 0 0 0 -6.5422 -4.0083 2.4083 H 0 0 0 0 0 0 -4.4949 -3.6751 0.9136 H 0 0 0 0 0 0 -3.9173 -4.5253 2.3434 H 0 0 0 0 0 0 -1.3901 -4.3283 1.5825 H 0 0 0 0 0 0 -1.7649 -3.9836 3.2583 H 0 0 0 0 0 0 0.5301 -3.2194 2.5779 H 0 0 0 0 0 0 -0.4430 -1.9291 3.2431 H 0 0 0 0 0 0 -1.5541 -0.2732 1.3722 H 0 0 0 0 0 0 -1.1635 -0.6277 -0.2800 H 0 0 0 0 0 0 -2.4291 -2.7364 -0.2301 H 0 0 0 0 0 0 -3.4486 -1.4335 0.3468 H 0 0 0 0 0 0 0.6848 -1.0330 -1.3395 H 0 0 0 0 0 0 2.9902 -0.3680 -1.9092 H 0 0 0 0 0 0 4.7574 -0.3722 -0.1449 H 0 0 0 0 0 0 4.1130 -1.0604 2.2250 H 0 0 0 0 0 0 -2.7876 -2.7694 1.8528 N 0 3 0 0 0 0 -3.0059 -2.0715 2.5700 H 0 0 0 0 0 0 2.1229 -1.3943 1.6912 N 0 3 0 0 0 0 1.9372 -1.6407 2.6652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 51 2 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC02939309 > 96.9365 > 7.44071e-05 > 1 > ZINC02939309-1050 $$$$ ZINC02939316 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -10.0813 1.1242 7.0360 C 0 0 0 0 0 0 -10.2151 -0.3680 7.3660 C 0 0 0 0 0 0 -10.3804 -1.1842 6.1606 N 0 0 0 0 0 0 -11.7897 -1.4296 5.8431 C 0 0 0 0 0 0 -12.2941 -2.7473 6.4457 C 0 0 0 0 0 0 -9.3419 -1.6655 5.4215 C 0 0 0 0 0 0 -9.5558 -2.5843 4.3660 C 0 0 0 0 0 0 -8.4844 -3.0824 3.6012 C 0 0 0 0 0 0 -7.1631 -2.6690 3.8614 C 0 0 0 0 0 0 -6.9326 -1.7616 4.9208 C 0 0 0 0 0 0 -8.0084 -1.2685 5.6832 C 0 0 0 0 0 0 -6.1335 -3.2281 3.0542 N 0 0 0 0 0 0 -4.8863 -2.7708 2.8559 C 0 0 0 0 0 0 -4.4035 -1.7522 3.3539 O 0 0 0 0 0 0 -3.9709 -3.5558 1.9204 C 0 0 0 0 0 0 -1.4893 -3.5232 2.2625 C 0 0 0 0 0 0 -0.2542 -2.5957 2.3220 C 0 0 0 0 0 0 -0.0563 -1.8028 1.0996 N 0 0 0 0 0 0 -1.2710 -1.1389 0.6054 C 0 0 0 0 0 0 -2.4991 -2.0749 0.5439 C 0 0 0 0 0 0 1.1848 -1.4374 0.6715 C 0 0 0 0 0 0 1.4708 -1.0909 -0.6722 C 0 0 0 0 0 0 2.7822 -0.7178 -1.0408 C 0 0 0 0 0 0 3.7916 -0.6931 -0.0609 C 0 0 0 0 0 0 3.4697 -1.0423 1.2619 C 0 0 0 0 0 0 -9.9616 1.7110 7.9470 H 0 0 0 0 0 0 -9.2220 1.3244 6.3970 H 0 0 0 0 0 0 -10.9694 1.4937 6.5225 H 0 0 0 0 0 0 -11.0699 -0.5107 8.0296 H 0 0 0 0 0 0 -9.3573 -0.7120 7.9445 H 0 0 0 0 0 0 -12.4023 -0.6084 6.2197 H 0 0 0 0 0 0 -11.9456 -1.4169 4.7640 H 0 0 0 0 0 0 -11.7322 -3.6051 6.0776 H 0 0 0 0 0 0 -12.2120 -2.7394 7.5328 H 0 0 0 0 0 0 -13.3435 -2.9077 6.1976 H 0 0 0 0 0 0 -10.5475 -2.9348 4.1260 H 0 0 0 0 0 0 -8.7051 -3.7840 2.8104 H 0 0 0 0 0 0 -5.9423 -1.4270 5.1856 H 0 0 0 0 0 0 -7.7815 -0.5718 6.4746 H 0 0 0 0 0 0 -6.4213 -4.0486 2.5405 H 0 0 0 0 0 0 -4.4463 -3.6803 0.9456 H 0 0 0 0 0 0 -3.8131 -4.5517 2.3389 H 0 0 0 0 0 0 -1.3020 -4.3493 1.5732 H 0 0 0 0 0 0 -1.6561 -3.9683 3.2458 H 0 0 0 0 0 0 0.6267 -3.2104 2.5182 H 0 0 0 0 0 0 -0.3435 -1.9093 3.1663 H 0 0 0 0 0 0 -1.4849 -0.3003 1.2715 H 0 0 0 0 0 0 -1.1154 -0.6930 -0.3769 H 0 0 0 0 0 0 -2.3745 -2.8029 -0.2603 H 0 0 0 0 0 0 -3.3895 -1.4901 0.3022 H 0 0 0 0 0 0 0.7217 -1.1172 -1.4502 H 0 0 0 0 0 0 3.0167 -0.4548 -2.0643 H 0 0 0 0 0 0 4.8052 -0.4070 -0.3223 H 0 0 0 0 0 0 4.1932 -1.0403 2.0715 H 0 0 0 0 0 0 -2.7015 -2.7894 1.8275 N 0 3 0 0 0 0 -2.9106 -2.0775 2.5341 H 0 0 0 0 0 0 2.1987 -1.3971 1.5703 N 0 3 0 0 0 0 2.0259 -1.6206 2.5522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 25 57 2 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC02939316 > 76.7685 > 9.26189e-05 > 1 > ZINC02939316-1051 $$$$ ZINC02939318 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -15.0225 7.6736 -3.8775 C 0 0 0 0 0 0 -13.7313 6.8907 -4.1211 C 0 0 0 0 0 0 -12.8003 7.2373 -3.1056 O 0 0 0 0 0 0 -11.5576 6.6448 -3.1218 C 0 0 0 0 0 0 -10.6663 7.0120 -2.0967 C 0 0 0 0 0 0 -9.3731 6.4611 -2.0276 C 0 0 0 0 0 0 -8.9480 5.5155 -2.9910 C 0 0 0 0 0 0 -9.8352 5.1548 -4.0273 C 0 0 0 0 0 0 -11.1287 5.7084 -4.0928 C 0 0 0 0 0 0 -7.6520 4.9269 -3.0061 N 0 0 0 0 0 0 -6.7648 4.8245 -2.0005 C 0 0 0 0 0 0 -6.9542 5.2162 -0.8534 O 0 0 0 0 0 0 -5.4249 4.1475 -2.3162 C 0 0 0 0 0 0 -4.4259 4.3106 -1.1409 C 0 0 0 0 0 0 -2.0680 4.2520 -0.4369 C 0 0 0 0 0 0 -0.6642 3.6456 -0.6570 C 0 0 0 0 0 0 -0.6737 2.1785 -0.6799 N 0 0 0 0 0 0 -1.6913 1.6115 -1.5720 C 0 0 0 0 0 0 -3.0959 2.2201 -1.3529 C 0 0 0 0 0 0 0.3368 1.4319 -0.1533 C 0 0 0 0 0 0 0.1702 0.0909 0.2724 C 0 0 0 0 0 0 1.2664 -0.6202 0.8087 C 0 0 0 0 0 0 2.5168 0.0168 0.9097 C 0 0 0 0 0 0 2.6438 1.3476 0.4755 C 0 0 0 0 0 0 -15.7710 7.4402 -4.6348 H 0 0 0 0 0 0 -15.4468 7.4339 -2.9022 H 0 0 0 0 0 0 -14.8397 8.7480 -3.9074 H 0 0 0 0 0 0 -13.3323 7.1398 -5.1056 H 0 0 0 0 0 0 -13.9418 5.8204 -4.0965 H 0 0 0 0 0 0 -10.9831 7.7308 -1.3546 H 0 0 0 0 0 0 -8.7304 6.7924 -1.2266 H 0 0 0 0 0 0 -9.5428 4.4437 -4.7856 H 0 0 0 0 0 0 -11.7765 5.3999 -4.8993 H 0 0 0 0 0 0 -7.4071 4.4990 -3.8847 H 0 0 0 0 0 0 -5.0219 4.5894 -3.2285 H 0 0 0 0 0 0 -5.6332 3.0975 -2.5215 H 0 0 0 0 0 0 -4.8488 3.8970 -0.2216 H 0 0 0 0 0 0 -4.3063 5.3811 -0.9546 H 0 0 0 0 0 0 -2.3904 4.0552 0.5884 H 0 0 0 0 0 0 -2.0093 5.3384 -0.5344 H 0 0 0 0 0 0 -0.0086 4.0078 0.1376 H 0 0 0 0 0 0 -0.2375 4.0065 -1.5947 H 0 0 0 0 0 0 -1.3693 1.7887 -2.6000 H 0 0 0 0 0 0 -1.7520 0.5276 -1.4740 H 0 0 0 0 0 0 -3.4910 1.8816 -0.3922 H 0 0 0 0 0 0 -3.7725 1.8317 -2.1156 H 0 0 0 0 0 0 -0.7812 -0.4187 0.2252 H 0 0 0 0 0 0 1.1530 -1.6434 1.1436 H 0 0 0 0 0 0 3.3723 -0.5119 1.3173 H 0 0 0 0 0 0 3.5766 1.9017 0.5179 H 0 0 0 0 0 0 -3.0829 3.7096 -1.3821 N 0 3 0 0 0 0 -2.8069 4.0069 -2.3096 H 0 0 0 0 0 0 1.5644 1.9928 -0.0295 N 0 3 0 0 0 0 1.7259 2.9517 -0.3431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 53 2 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC02939318 > 110.535 > 6.85574e-05 > 1 > ZINC02939318-1052 $$$$ ZINC02939500 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.9538 4.2014 0.4903 C 0 0 0 0 0 0 -5.5171 2.9011 0.1211 O 0 0 0 0 0 0 -4.1657 2.6388 0.1372 C 0 0 0 0 0 0 -3.7646 1.3445 -0.2427 C 0 0 0 0 0 0 -2.4042 0.9842 -0.2573 C 0 0 0 0 0 0 -1.4120 1.9196 0.1026 C 0 0 0 0 0 0 -1.8104 3.2194 0.4976 C 0 0 0 0 0 0 -3.1729 3.5762 0.5110 C 0 0 0 0 0 0 -0.0607 1.4742 0.0788 N 0 0 0 0 0 0 1.0697 2.2023 0.0578 C 0 0 0 0 0 0 1.1146 3.4286 0.0432 O 0 0 0 0 0 0 2.3881 1.4205 0.0335 C 0 0 0 0 0 0 3.6154 2.3623 -0.0553 C 0 0 0 0 0 0 5.3461 0.9132 0.9945 C 0 0 0 0 0 0 6.6385 0.1237 0.7268 C 0 0 0 0 0 0 7.6900 0.9721 0.1631 N 0 0 0 0 0 0 7.2894 1.7911 -0.9819 C 0 0 0 0 0 0 5.9846 2.5598 -0.7081 C 0 0 0 0 0 0 8.9858 0.8654 0.5504 C 0 0 0 0 0 0 10.0303 0.9069 -0.4035 C 0 0 0 0 0 0 11.3753 0.7965 -0.0000 C 0 0 0 0 0 0 11.6931 0.6464 1.3609 C 0 0 0 0 0 0 10.6653 0.6066 2.3189 C 0 0 0 0 0 0 9.3197 0.7149 1.9170 C 0 0 0 0 0 0 12.9842 0.5419 1.7479 F 0 0 0 0 0 0 -7.0404 4.2494 0.4197 H 0 0 0 0 0 0 -5.6802 4.4367 1.5196 H 0 0 0 0 0 0 -5.5467 4.9632 -0.1760 H 0 0 0 0 0 0 -4.5158 0.6213 -0.5261 H 0 0 0 0 0 0 -2.1404 -0.0195 -0.5558 H 0 0 0 0 0 0 -1.0938 3.9657 0.8045 H 0 0 0 0 0 0 -3.4310 4.5787 0.8162 H 0 0 0 0 0 0 0.0432 0.4734 0.0272 H 0 0 0 0 0 0 2.4248 0.8091 0.9351 H 0 0 0 0 0 0 2.3652 0.7444 -0.8221 H 0 0 0 0 0 0 3.4737 3.0245 -0.9128 H 0 0 0 0 0 0 3.6595 3.0133 0.8211 H 0 0 0 0 0 0 5.5076 1.6152 1.8152 H 0 0 0 0 0 0 4.5743 0.2178 1.3245 H 0 0 0 0 0 0 6.4427 -0.6852 0.0205 H 0 0 0 0 0 0 6.9629 -0.3694 1.6441 H 0 0 0 0 0 0 7.1799 1.1465 -1.8560 H 0 0 0 0 0 0 8.0715 2.5128 -1.2276 H 0 0 0 0 0 0 5.6709 3.0666 -1.6225 H 0 0 0 0 0 0 6.1685 3.3398 0.0339 H 0 0 0 0 0 0 9.8215 1.0052 -1.4580 H 0 0 0 0 0 0 12.1693 0.8229 -0.7319 H 0 0 0 0 0 0 10.9169 0.4964 3.3636 H 0 0 0 0 0 0 8.5583 0.7001 2.6814 H 0 0 0 0 0 0 4.9127 1.6530 -0.2201 N 0 3 0 0 0 0 4.8007 0.9652 -0.9505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02939500 > 39.1556 > 0.000102918 > 1 > ZINC02939500-1053 $$$$ ZINC02939517 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.6480 3.4926 0.8909 C 0 0 0 0 0 0 -6.1225 3.6011 0.9131 C 0 0 0 0 0 0 -5.5837 2.4560 0.2679 O 0 0 0 0 0 0 -4.2153 2.3421 0.1668 C 0 0 0 0 0 0 -3.7201 1.1947 -0.4802 C 0 0 0 0 0 0 -2.3360 0.9906 -0.6318 C 0 0 0 0 0 0 -1.4150 1.9403 -0.1435 C 0 0 0 0 0 0 -1.9065 3.0908 0.5193 C 0 0 0 0 0 0 -3.2927 3.2910 0.6694 C 0 0 0 0 0 0 -0.0328 1.6549 -0.3220 N 0 0 0 0 0 0 1.0146 2.4944 -0.2610 C 0 0 0 0 0 0 0.9526 3.7015 -0.0306 O 0 0 0 0 0 0 2.4013 1.9112 -0.5098 C 0 0 0 0 0 0 3.6942 3.4575 -1.9699 C 0 0 0 0 0 0 4.5523 4.7331 -1.9569 C 0 0 0 0 0 0 5.7257 4.5643 -1.1006 N 0 0 0 0 0 0 5.4241 4.1604 0.2703 C 0 0 0 0 0 0 4.5595 2.8853 0.2850 C 0 0 0 0 0 0 6.9971 4.6244 -1.5737 C 0 0 0 0 0 0 7.9896 5.2979 -0.8263 C 0 0 0 0 0 0 9.3145 5.3755 -1.2982 C 0 0 0 0 0 0 9.6640 4.7751 -2.5221 C 0 0 0 0 0 0 8.6867 4.0936 -3.2714 C 0 0 0 0 0 0 7.3618 4.0143 -2.8023 C 0 0 0 0 0 0 6.4475 3.3180 -3.5234 F 0 0 0 0 0 0 -7.9833 2.5946 1.4104 H 0 0 0 0 0 0 -8.1089 4.3526 1.3769 H 0 0 0 0 0 0 -8.0214 3.4460 -0.1324 H 0 0 0 0 0 0 -5.7742 3.6563 1.9457 H 0 0 0 0 0 0 -5.8124 4.5111 0.3970 H 0 0 0 0 0 0 -4.4173 0.4633 -0.8632 H 0 0 0 0 0 0 -2.0007 0.0954 -1.1347 H 0 0 0 0 0 0 -1.2466 3.8370 0.9338 H 0 0 0 0 0 0 -3.6245 4.1827 1.1791 H 0 0 0 0 0 0 0.1601 0.6965 -0.5723 H 0 0 0 0 0 0 2.6382 1.2435 0.3202 H 0 0 0 0 0 0 2.4129 1.3125 -1.4222 H 0 0 0 0 0 0 4.2276 2.6536 -2.4799 H 0 0 0 0 0 0 2.7792 3.6409 -2.5358 H 0 0 0 0 0 0 3.9672 5.5743 -1.5803 H 0 0 0 0 0 0 4.8383 5.0111 -2.9731 H 0 0 0 0 0 0 4.9088 4.9800 0.7751 H 0 0 0 0 0 0 6.3409 3.9811 0.8354 H 0 0 0 0 0 0 4.2553 2.6666 1.3100 H 0 0 0 0 0 0 5.1516 2.0358 -0.0606 H 0 0 0 0 0 0 7.7415 5.7812 0.1072 H 0 0 0 0 0 0 10.0637 5.9021 -0.7232 H 0 0 0 0 0 0 10.6806 4.8359 -2.8856 H 0 0 0 0 0 0 8.9529 3.6243 -4.2072 H 0 0 0 0 0 0 3.3648 3.0372 -0.5842 N 0 3 0 0 0 0 2.8150 3.8033 -0.1995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02939517 > 29.085 > 0.000105473 > 1 > ZINC02939517-1054 $$$$ ZINC02939538 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.0243 5.8782 0.6467 C 0 0 0 0 0 0 -0.1061 4.3574 0.7445 C 0 0 0 0 0 0 1.0560 3.7719 0.1752 O 0 0 0 0 0 0 1.1608 2.3989 0.1615 C 0 0 0 0 0 0 2.3314 1.8565 -0.4008 C 0 0 0 0 0 0 2.5303 0.4643 -0.4603 C 0 0 0 0 0 0 1.5520 -0.4186 0.0553 C 0 0 0 0 0 0 0.3719 0.1217 0.6084 C 0 0 0 0 0 0 0.1766 1.5153 0.6665 C 0 0 0 0 0 0 1.6645 -1.8367 0.0159 N 0 0 0 0 0 0 2.7681 -2.5911 -0.1323 C 0 0 0 0 0 0 3.9091 -2.1517 -0.2372 O 0 0 0 0 0 0 2.5641 -4.1102 -0.1494 C 0 0 0 0 0 0 3.8952 -4.8669 -0.3881 C 0 0 0 0 0 0 3.3493 -7.0456 0.6834 C 0 0 0 0 0 0 3.0817 -8.5341 0.4087 C 0 0 0 0 0 0 4.1794 -9.1745 -0.3186 N 0 0 0 0 0 0 4.6865 -8.4479 -1.4842 C 0 0 0 0 0 0 4.9311 -6.9596 -1.1826 C 0 0 0 0 0 0 4.4987 -10.4815 -0.1141 C 0 0 0 0 0 0 5.8528 -10.8869 -0.1710 C 0 0 0 0 0 0 6.2132 -12.2321 0.0397 C 0 0 0 0 0 0 5.2228 -13.1939 0.3093 C 0 0 0 0 0 0 3.8714 -12.8067 0.3677 C 0 0 0 0 0 0 3.5072 -11.4632 0.1580 C 0 0 0 0 0 0 2.1933 -11.1303 0.2006 F 0 0 0 0 0 0 0.9057 6.2296 1.1836 H 0 0 0 0 0 0 0.1169 6.1960 -0.3921 H 0 0 0 0 0 0 -0.8478 6.3743 1.0727 H 0 0 0 0 0 0 -0.9989 4.0310 0.2089 H 0 0 0 0 0 0 -0.2070 4.0648 1.7909 H 0 0 0 0 0 0 3.0864 2.5216 -0.7944 H 0 0 0 0 0 0 3.4410 0.1058 -0.9148 H 0 0 0 0 0 0 -0.3993 -0.5231 1.0030 H 0 0 0 0 0 0 -0.7386 1.8841 1.1036 H 0 0 0 0 0 0 0.7968 -2.3262 0.1649 H 0 0 0 0 0 0 2.1147 -4.3942 0.8021 H 0 0 0 0 0 0 1.8464 -4.3460 -0.9361 H 0 0 0 0 0 0 4.3590 -4.4618 -1.2907 H 0 0 0 0 0 0 4.5974 -4.6671 0.4247 H 0 0 0 0 0 0 4.1462 -6.9462 1.4234 H 0 0 0 0 0 0 2.4552 -6.6072 1.1263 H 0 0 0 0 0 0 2.1619 -8.6526 -0.1675 H 0 0 0 0 0 0 2.9153 -9.0438 1.3604 H 0 0 0 0 0 0 3.9567 -8.5508 -2.2895 H 0 0 0 0 0 0 5.6053 -8.8955 -1.8663 H 0 0 0 0 0 0 5.1931 -6.4477 -2.1104 H 0 0 0 0 0 0 5.7881 -6.8544 -0.5142 H 0 0 0 0 0 0 6.6377 -10.1699 -0.3575 H 0 0 0 0 0 0 7.2525 -12.5275 -0.0015 H 0 0 0 0 0 0 5.4978 -14.2272 0.4708 H 0 0 0 0 0 0 3.1064 -13.5421 0.5695 H 0 0 0 0 0 0 3.7339 -6.3352 -0.5631 N 0 3 0 0 0 0 2.9856 -6.4915 -1.2229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02939538 > 52.8707 > 6.8397e-05 > 1 > ZINC02939538-1055 $$$$ ZINC02939541 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.5899 4.8069 -0.4691 C 0 0 0 0 0 0 -5.2665 3.4265 -0.1136 N 0 0 0 0 0 0 -6.4358 2.5835 0.1276 C 0 0 0 0 0 0 -3.9916 2.9701 -0.0139 C 0 0 0 0 0 0 -2.9107 3.7061 -0.5522 C 0 0 0 0 0 0 -1.5877 3.2356 -0.4506 C 0 0 0 0 0 0 -1.3107 2.0131 0.2044 C 0 0 0 0 0 0 -2.3850 1.2692 0.7331 C 0 0 0 0 0 0 -3.7065 1.7429 0.6282 C 0 0 0 0 0 0 -0.0071 1.4577 0.3346 N 0 0 0 0 0 0 1.1864 2.0672 0.2210 C 0 0 0 0 0 0 1.3451 3.2626 -0.0063 O 0 0 0 0 0 0 2.4265 1.1866 0.4110 C 0 0 0 0 0 0 3.7380 1.9868 0.2092 C 0 0 0 0 0 0 5.2946 0.6181 1.5865 C 0 0 0 0 0 0 6.5012 -0.3320 1.5255 C 0 0 0 0 0 0 7.6468 0.2630 0.8344 N 0 0 0 0 0 0 7.3558 0.9193 -0.4417 C 0 0 0 0 0 0 6.1359 1.8519 -0.3530 C 0 0 0 0 0 0 8.9251 -0.0351 1.1936 C 0 0 0 0 0 0 9.9223 0.9657 1.1219 C 0 0 0 0 0 0 11.2529 0.6869 1.4902 C 0 0 0 0 0 0 11.6070 -0.5997 1.9350 C 0 0 0 0 0 0 10.6270 -1.6063 2.0105 C 0 0 0 0 0 0 9.2960 -1.3316 1.6436 C 0 0 0 0 0 0 8.3827 -2.3319 1.7086 F 0 0 0 0 0 0 -4.9337 5.5067 0.0501 H 0 0 0 0 0 0 -5.4783 4.9612 -1.5431 H 0 0 0 0 0 0 -6.6127 5.0710 -0.1969 H 0 0 0 0 0 0 -6.5939 2.4466 1.1981 H 0 0 0 0 0 0 -7.3451 3.0151 -0.2929 H 0 0 0 0 0 0 -6.3099 1.6021 -0.3315 H 0 0 0 0 0 0 -3.0785 4.6403 -1.0657 H 0 0 0 0 0 0 -0.8079 3.8342 -0.8954 H 0 0 0 0 0 0 -2.2145 0.3286 1.2349 H 0 0 0 0 0 0 -4.4972 1.1495 1.0610 H 0 0 0 0 0 0 0.0042 0.4835 0.5909 H 0 0 0 0 0 0 2.3770 0.7576 1.4117 H 0 0 0 0 0 0 2.3694 0.3639 -0.3030 H 0 0 0 0 0 0 3.6849 2.4865 -0.7611 H 0 0 0 0 0 0 3.8156 2.7838 0.9525 H 0 0 0 0 0 0 5.5125 1.4454 2.2651 H 0 0 0 0 0 0 4.4485 0.0792 2.0126 H 0 0 0 0 0 0 6.2271 -1.2589 1.0179 H 0 0 0 0 0 0 6.7819 -0.6113 2.5436 H 0 0 0 0 0 0 7.1784 0.1423 -1.1878 H 0 0 0 0 0 0 8.2159 1.4822 -0.8076 H 0 0 0 0 0 0 5.8961 2.2189 -1.3526 H 0 0 0 0 0 0 6.3837 2.7273 0.2509 H 0 0 0 0 0 0 9.6789 1.9674 0.8021 H 0 0 0 0 0 0 12.0042 1.4626 1.4355 H 0 0 0 0 0 0 12.6282 -0.8155 2.2177 H 0 0 0 0 0 0 10.8945 -2.5974 2.3467 H 0 0 0 0 0 0 4.9676 1.1504 0.2388 N 0 3 0 0 0 0 4.8151 0.3483 -0.3552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02939541 > 52.148 > 7.83798e-05 > 1 > ZINC02939541-1056 $$$$ ZINC02939734 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.7754 3.6252 5.4930 C 0 0 0 0 0 0 -3.4788 3.1838 4.2009 C 0 0 0 0 0 0 -4.4031 4.2817 3.6539 C 0 0 0 0 0 0 -2.4774 2.7223 3.1497 C 0 0 0 0 0 0 -2.4968 1.3839 2.6983 C 0 0 0 0 0 0 -1.5645 0.9455 1.7375 C 0 0 0 0 0 0 -0.6182 1.8514 1.2217 C 0 0 0 0 0 0 -0.5761 3.1823 1.6789 C 0 0 0 0 0 0 -1.5097 3.6175 2.6398 C 0 0 0 0 0 0 0.5174 1.3157 -0.0553 S 0 0 0 0 0 0 0.6617 -0.1429 0.0256 O 0 0 0 0 0 0 1.6839 2.2070 -0.0518 O 0 0 0 0 0 0 -0.3512 1.6451 -1.5217 N 0 0 0 0 0 0 -1.4474 0.7567 -1.9399 C 0 0 0 0 0 0 -2.8140 1.4034 -1.6477 C 0 0 0 0 0 0 -1.8079 3.6329 -1.7376 C 0 0 0 0 0 0 -0.4284 3.0203 -2.0389 C 0 0 0 0 0 0 -4.2363 3.4026 -2.0791 C 0 0 0 0 0 0 -5.3183 2.6989 -2.8793 C 0 0 0 0 0 0 -5.5324 3.0255 -4.2366 C 0 0 0 0 0 0 -6.5458 2.3727 -4.9661 C 0 0 0 0 0 0 -7.3482 1.3967 -4.3436 C 0 0 0 0 0 0 -7.1395 1.0715 -2.9895 C 0 0 0 0 0 0 -6.1283 1.7227 -2.2600 C 0 0 0 0 0 0 -5.9036 1.3943 -0.9666 F 0 0 0 0 0 0 -2.1300 4.4890 5.3330 H 0 0 0 0 0 0 -3.4998 3.8957 6.2620 H 0 0 0 0 0 0 -2.1583 2.8213 5.8964 H 0 0 0 0 0 0 -4.1103 2.3318 4.4592 H 0 0 0 0 0 0 -3.8492 5.1813 3.3852 H 0 0 0 0 0 0 -4.9392 3.9386 2.7690 H 0 0 0 0 0 0 -5.1493 4.5674 4.3965 H 0 0 0 0 0 0 -3.2161 0.6831 3.0999 H 0 0 0 0 0 0 -1.5660 -0.0816 1.4003 H 0 0 0 0 0 0 0.1764 3.8586 1.2985 H 0 0 0 0 0 0 -1.4701 4.6364 2.9995 H 0 0 0 0 0 0 -1.3392 0.5432 -3.0046 H 0 0 0 0 0 0 -1.3660 -0.2084 -1.4354 H 0 0 0 0 0 0 -2.9965 1.4556 -0.5737 H 0 0 0 0 0 0 -3.5858 0.7518 -2.0580 H 0 0 0 0 0 0 -1.9297 3.7934 -0.6656 H 0 0 0 0 0 0 -1.8643 4.6180 -2.2044 H 0 0 0 0 0 0 0.3654 3.6328 -1.6065 H 0 0 0 0 0 0 -0.2362 3.0022 -3.1130 H 0 0 0 0 0 0 -4.5108 3.4407 -1.0226 H 0 0 0 0 0 0 -4.1987 4.4400 -2.4166 H 0 0 0 0 0 0 -4.9402 3.7831 -4.7308 H 0 0 0 0 0 0 -6.7185 2.6242 -6.0045 H 0 0 0 0 0 0 -8.1288 0.8998 -4.9038 H 0 0 0 0 0 0 -7.7556 0.3228 -2.5111 H 0 0 0 0 0 0 -2.9039 2.7654 -2.2444 N 0 3 0 0 0 0 -2.7552 2.6546 -3.2374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 51 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02939734 > -0.0612083 > 9.70808e-05 > 1 > ZINC02939734-1057 $$$$ ZINC02939740 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.0852 3.6038 -5.2363 C 0 0 0 0 0 0 -5.1329 2.7835 -4.4989 C 0 0 0 0 0 0 -6.0965 2.0866 -5.2590 C 0 0 0 0 0 0 -7.1024 1.3353 -4.6251 C 0 0 0 0 0 0 -7.1588 1.2787 -3.2220 C 0 0 0 0 0 0 -6.2033 1.9676 -2.4536 C 0 0 0 0 0 0 -5.1813 2.7149 -3.0816 C 0 0 0 0 0 0 -4.1488 3.4153 -2.2148 C 0 0 0 0 0 0 -1.7374 3.4716 -1.6900 C 0 0 0 0 0 0 -0.4058 2.7140 -1.8394 C 0 0 0 0 0 0 -0.4942 1.3846 -1.2137 N 0 0 0 0 0 0 -1.6410 0.5654 -1.6395 C 0 0 0 0 0 0 -2.9547 1.3545 -1.4932 C 0 0 0 0 0 0 0.2468 1.1000 0.3298 S 0 0 0 0 0 0 0.2442 -0.3538 0.5327 O 0 0 0 0 0 0 1.4911 1.8787 0.3461 O 0 0 0 0 0 0 -0.9083 1.8408 1.4806 C 0 0 0 0 0 0 -0.7737 3.1988 1.8265 C 0 0 0 0 0 0 -1.7158 3.7939 2.6885 C 0 0 0 0 0 0 -2.7845 3.0311 3.2117 C 0 0 0 0 0 0 -2.8983 1.6645 2.8727 C 0 0 0 0 0 0 -1.9584 1.0666 2.0101 C 0 0 0 0 0 0 -3.7932 3.6651 4.1612 C 0 0 0 0 0 0 -3.1210 4.1466 5.4555 C 0 0 0 0 0 0 -4.5801 4.7928 3.4769 C 0 0 0 0 0 0 -3.0787 3.2329 -5.0484 H 0 0 0 0 0 0 -4.2465 3.5625 -6.3151 H 0 0 0 0 0 0 -4.1402 4.6545 -4.9497 H 0 0 0 0 0 0 -6.0822 2.1281 -6.3400 H 0 0 0 0 0 0 -7.8398 0.8108 -5.2175 H 0 0 0 0 0 0 -7.9419 0.7099 -2.7391 H 0 0 0 0 0 0 -6.2723 1.9133 -1.3759 H 0 0 0 0 0 0 -4.5250 3.5387 -1.1971 H 0 0 0 0 0 0 -3.9984 4.4243 -2.6014 H 0 0 0 0 0 0 -1.9142 3.7371 -0.6470 H 0 0 0 0 0 0 -1.6716 4.4117 -2.2409 H 0 0 0 0 0 0 0.4126 3.2870 -1.3987 H 0 0 0 0 0 0 -0.1457 2.5887 -2.8919 H 0 0 0 0 0 0 -1.4876 0.2572 -2.6751 H 0 0 0 0 0 0 -1.6830 -0.3586 -1.0592 H 0 0 0 0 0 0 -3.1927 1.5173 -0.4416 H 0 0 0 0 0 0 -3.7636 0.7467 -1.9012 H 0 0 0 0 0 0 0.0561 3.7732 1.4392 H 0 0 0 0 0 0 -1.6046 4.8333 2.9647 H 0 0 0 0 0 0 -3.6955 1.0637 3.2890 H 0 0 0 0 0 0 -2.0311 0.0170 1.7615 H 0 0 0 0 0 0 -4.5146 2.8971 4.4459 H 0 0 0 0 0 0 -2.3892 4.9326 5.2683 H 0 0 0 0 0 0 -3.8562 4.5438 6.1562 H 0 0 0 0 0 0 -2.6046 3.3267 5.9565 H 0 0 0 0 0 0 -3.9309 5.6149 3.1751 H 0 0 0 0 0 0 -5.0979 4.4287 2.5897 H 0 0 0 0 0 0 -5.3347 5.2035 4.1491 H 0 0 0 0 0 0 -2.8718 2.6605 -2.2023 N 0 3 0 0 0 0 -2.6725 2.4436 -3.1684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 54 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02939740 > 3.91701 > 8.7819e-05 > 1 > ZINC02939740-1058 $$$$ ZINC02941748 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.7349 8.1114 1.7297 C 0 0 0 0 0 0 8.0597 6.5542 -0.1425 C 0 0 0 0 0 0 5.7671 7.1017 0.6489 C 0 0 0 0 0 0 5.0119 6.9331 -0.6908 C 0 0 0 0 0 0 3.5962 6.6534 -0.4827 N 0 0 0 0 0 0 2.7048 7.5594 -0.0411 C 0 0 0 0 0 0 3.0894 8.6817 0.2806 O 0 0 0 0 0 0 1.2782 7.0745 0.0499 C 0 0 0 0 0 0 0.1438 7.9851 0.4088 C 0 0 0 0 0 0 0.2464 9.3907 0.5955 C 0 0 0 0 0 0 -0.8790 10.1651 0.9352 C 0 0 0 0 0 0 -2.1346 9.5566 1.0883 C 0 0 0 0 0 0 -2.2633 8.1719 0.8903 C 0 0 0 0 0 0 -1.1389 7.3860 0.5469 C 0 0 0 0 0 0 -1.3128 5.9078 0.3095 C 0 0 0 0 0 0 -2.4217 5.3887 0.4326 O 0 0 0 0 0 0 -0.1854 5.2264 -0.0503 N 0 0 0 0 0 0 1.0609 5.8154 -0.1733 N 0 0 0 0 0 0 -0.2646 3.8326 -0.3218 C 0 0 0 0 0 0 0.1082 3.3507 -1.5947 C 0 0 0 0 0 0 0.0712 1.9699 -1.8638 C 0 0 0 0 0 0 -0.3226 1.0625 -0.8613 C 0 0 0 0 0 0 -0.6823 1.5301 0.4270 C 0 0 0 0 0 0 -0.6436 2.9149 0.6842 C 0 0 0 0 0 0 -1.0663 0.7147 1.4684 O 0 0 0 0 0 0 -1.2491 -0.6690 1.2045 C 0 0 0 0 0 0 7.8003 7.3410 2.5003 H 0 0 0 0 0 0 8.7370 8.5122 1.5676 H 0 0 0 0 0 0 7.1218 8.9262 2.1194 H 0 0 0 0 0 0 7.7138 6.2563 -1.1326 H 0 0 0 0 0 0 9.0696 6.9493 -0.2662 H 0 0 0 0 0 0 8.1260 5.6580 0.4772 H 0 0 0 0 0 0 5.2451 7.8340 1.2666 H 0 0 0 0 0 0 5.7503 6.1681 1.2145 H 0 0 0 0 0 0 5.4267 6.1126 -1.2767 H 0 0 0 0 0 0 5.1026 7.8338 -1.3023 H 0 0 0 0 0 0 3.2236 5.7433 -0.7306 H 0 0 0 0 0 0 1.1734 9.9263 0.4812 H 0 0 0 0 0 0 -0.7790 11.2323 1.0758 H 0 0 0 0 0 0 -3.0003 10.1503 1.3479 H 0 0 0 0 0 0 -3.2369 7.7118 0.9970 H 0 0 0 0 0 0 0.4085 4.0391 -2.3711 H 0 0 0 0 0 0 0.3415 1.6029 -2.8434 H 0 0 0 0 0 0 -0.3394 0.0108 -1.1045 H 0 0 0 0 0 0 -0.9201 3.2705 1.6662 H 0 0 0 0 0 0 -0.3107 -1.1484 0.9233 H 0 0 0 0 0 0 -1.6130 -1.1620 2.1060 H 0 0 0 0 0 0 -1.9887 -0.8318 0.4192 H 0 0 0 0 0 0 7.1667 7.5687 0.4711 N 0 3 0 0 0 0 7.1170 8.3534 -0.1667 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 49 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 18 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02941748 > 85.9035 > 9.19626e-05 > 1 > ZINC02941748-1059 $$$$ ZINC02943490 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.2222 9.3277 3.6327 C 0 0 0 0 0 0 4.5190 8.0190 3.1664 O 0 0 0 0 0 0 4.6755 7.8338 1.8114 C 0 0 0 0 0 0 5.1495 6.5756 1.3904 C 0 0 0 0 0 0 5.3156 6.2869 0.0227 C 0 0 0 0 0 0 4.9968 7.2584 -0.9489 C 0 0 0 0 0 0 4.5373 8.5267 -0.5365 C 0 0 0 0 0 0 4.3762 8.8139 0.8329 C 0 0 0 0 0 0 5.1256 6.9321 -2.4340 C 0 0 0 0 0 0 3.8522 6.3040 -3.0222 C 0 0 0 0 0 0 3.8252 5.9849 -4.2078 O 0 0 0 0 0 0 2.8067 6.1247 -2.1988 N 0 0 0 0 0 0 1.6221 5.5775 -2.5739 N 0 0 0 0 0 0 0.6744 5.3981 -1.7189 C 0 0 0 0 0 0 0.5811 5.6814 -0.2808 C 0 0 0 0 0 0 1.4829 6.2632 0.6339 C 0 0 0 0 0 0 1.0805 6.4015 1.9800 C 0 0 0 0 0 0 -0.2002 5.9703 2.3981 C 0 0 0 0 0 0 -1.1012 5.3910 1.4782 C 0 0 0 0 0 0 -0.6802 5.2553 0.1400 C 0 0 0 0 0 0 -1.3848 4.7167 -0.9545 N 0 0 0 0 0 0 -0.6362 4.7948 -2.0692 C 0 0 0 0 0 0 -1.0043 4.4119 -3.1831 O 0 0 0 0 0 0 -2.7627 4.2205 -0.9146 C 0 0 0 0 0 0 -2.6474 1.8615 -1.7745 C 0 0 0 0 0 0 -3.8324 0.9138 -2.0011 C 0 0 0 0 0 0 -4.8437 1.7523 -2.7784 C 0 0 0 0 0 0 -4.6164 3.1598 -2.2308 C 0 0 0 0 0 0 4.9736 10.0486 3.3070 H 0 0 0 0 0 0 3.2372 9.6556 3.2982 H 0 0 0 0 0 0 4.2166 9.3287 4.7227 H 0 0 0 0 0 0 5.3923 5.8259 2.1301 H 0 0 0 0 0 0 5.6842 5.3146 -0.2740 H 0 0 0 0 0 0 4.3023 9.2870 -1.2688 H 0 0 0 0 0 0 4.0181 9.7945 1.1080 H 0 0 0 0 0 0 5.9590 6.2464 -2.5912 H 0 0 0 0 0 0 5.3603 7.8376 -2.9948 H 0 0 0 0 0 0 2.9106 6.4081 -1.2359 H 0 0 0 0 0 0 2.4619 6.6058 0.3439 H 0 0 0 0 0 0 1.7606 6.8434 2.6972 H 0 0 0 0 0 0 -0.4881 6.0887 3.4342 H 0 0 0 0 0 0 -2.0763 5.0718 1.8160 H 0 0 0 0 0 0 -2.9814 3.8004 0.0680 H 0 0 0 0 0 0 -3.3982 5.1026 -1.0132 H 0 0 0 0 0 0 -1.8665 1.6839 -2.5167 H 0 0 0 0 0 0 -2.1999 1.7036 -0.7914 H 0 0 0 0 0 0 -4.2602 0.6168 -1.0416 H 0 0 0 0 0 0 -3.5483 0.0007 -2.5277 H 0 0 0 0 0 0 -5.8709 1.4059 -2.6504 H 0 0 0 0 0 0 -4.6145 1.7204 -3.8456 H 0 0 0 0 0 0 -5.1768 3.2812 -1.3015 H 0 0 0 0 0 0 -4.9449 3.9361 -2.9242 H 0 0 0 0 0 0 -3.1641 3.2408 -1.9605 N 0 3 0 0 0 0 -2.7124 3.5781 -2.8110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02943490 > 88.6148 > 9.52718e-05 > 1 > ZINC02943490-1060 $$$$ ZINC02945304 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.5109 1.4394 1.8614 C 0 0 0 0 0 0 -1.6807 0.4756 1.2327 O 0 0 0 0 0 0 -0.5438 0.9028 0.5721 C 0 0 0 0 0 0 -0.1840 2.2724 0.4755 C 0 0 0 0 0 0 0.9599 2.6717 -0.2399 C 0 0 0 0 0 0 1.7622 1.7087 -0.8737 C 0 0 0 0 0 0 1.4205 0.3480 -0.7847 C 0 0 0 0 0 0 0.2807 -0.0694 -0.0618 C 0 0 0 0 0 0 0.0043 -1.3942 -0.0006 N 0 0 0 0 0 0 -0.3747 -2.1022 1.2250 C 0 0 0 0 0 0 -1.7289 -2.8131 1.0476 C 0 0 0 0 0 0 -1.7084 -3.7217 -0.1111 N 0 0 0 0 0 0 -1.3288 -2.9931 -1.3332 C 0 0 0 0 0 0 0.0250 -2.2744 -1.1712 C 0 0 0 0 0 0 -3.0373 -4.1611 -0.3020 N 0 0 0 0 0 0 -3.3600 -5.5103 -0.3349 C 0 0 0 0 0 0 -2.4589 -6.5007 -0.1931 C 0 0 0 0 0 0 -4.8002 -5.7871 -0.4812 C 0 0 0 0 0 0 -5.5737 -5.0669 -1.4188 C 0 0 0 0 0 0 -6.9474 -5.3336 -1.5653 C 0 0 0 0 0 0 -7.5531 -6.3262 -0.7763 C 0 0 0 0 0 0 -6.8049 -7.0644 0.1599 C 0 0 0 0 0 0 -5.4221 -6.7884 0.2988 C 0 0 0 0 0 0 -7.4919 -8.0173 0.8845 O 0 0 0 0 0 0 -6.7639 -8.7820 1.8343 C 0 0 0 0 0 0 -8.8804 -6.5950 -0.9049 O 0 0 0 0 0 0 -3.3506 0.9324 2.3364 H 0 0 0 0 0 0 -1.9730 1.9835 2.6389 H 0 0 0 0 0 0 -2.9203 2.1461 1.1384 H 0 0 0 0 0 0 -0.7764 3.0457 0.9380 H 0 0 0 0 0 0 1.2190 3.7186 -0.3048 H 0 0 0 0 0 0 2.6415 2.0100 -1.4240 H 0 0 0 0 0 0 2.0545 -0.3832 -1.2633 H 0 0 0 0 0 0 0.3967 -2.8386 1.4536 H 0 0 0 0 0 0 -0.4066 -1.4261 2.0796 H 0 0 0 0 0 0 -2.5080 -2.0601 0.9166 H 0 0 0 0 0 0 -1.9726 -3.3808 1.9466 H 0 0 0 0 0 0 -2.0934 -2.2520 -1.5727 H 0 0 0 0 0 0 -1.2829 -3.6928 -2.1690 H 0 0 0 0 0 0 0.2416 -1.7090 -2.0782 H 0 0 0 0 0 0 0.8257 -3.0059 -1.0546 H 0 0 0 0 0 0 -3.7793 -3.4733 -0.3011 H 0 0 0 0 0 0 -2.7552 -7.5387 -0.2111 H 0 0 0 0 0 0 -1.4069 -6.2942 -0.0609 H 0 0 0 0 0 0 -5.1126 -4.3152 -2.0426 H 0 0 0 0 0 0 -7.5355 -4.7830 -2.2846 H 0 0 0 0 0 0 -4.8175 -7.3268 1.0113 H 0 0 0 0 0 0 -7.4365 -9.4894 2.3194 H 0 0 0 0 0 0 -5.9688 -9.3574 1.3580 H 0 0 0 0 0 0 -6.3356 -8.1485 2.6123 H 0 0 0 0 0 0 -9.0999 -7.2911 -0.3003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC02945304 > 36.6388 > 5.09547e-05 > 1 > ZINC02945304-1061 $$$$ ZINC02964653 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -9.3324 7.7080 5.7552 C 0 0 0 0 0 0 -8.6622 7.0190 4.5604 C 0 0 0 0 0 0 -7.3324 6.3483 4.9365 C 0 0 0 0 0 0 -6.6588 5.6582 3.7450 C 0 0 0 0 0 0 -5.4453 5.0730 4.1946 O 0 0 0 0 0 0 -4.6639 4.3980 3.2835 C 0 0 0 0 0 0 -3.4651 3.8407 3.7649 C 0 0 0 0 0 0 -2.6015 3.1312 2.9103 C 0 0 0 0 0 0 -2.9218 2.9628 1.5423 C 0 0 0 0 0 0 -4.1266 3.5257 1.0559 C 0 0 0 0 0 0 -4.9885 4.2340 1.9154 C 0 0 0 0 0 0 -2.0434 2.2362 0.6758 N 0 0 0 0 0 0 -0.7099 2.4016 0.6247 C 0 0 0 0 0 0 -0.0354 3.2091 1.2524 O 0 0 0 0 0 0 -0.0731 1.4670 -0.3979 C 0 0 0 0 0 0 -1.2661 0.6448 -0.9024 C 0 0 1 0 0 0 -1.2008 -0.3983 -0.5877 H 0 0 0 0 0 0 -2.4357 1.2884 -0.1884 C 0 0 0 0 0 0 -3.5756 1.0076 -0.5511 O 0 0 0 0 0 0 -0.7332 -0.0879 -3.2337 C 0 0 0 0 0 0 -1.0791 0.2162 -4.6472 C 0 0 0 0 0 0 -1.3279 -0.5473 -5.7534 C 0 0 0 0 0 0 -1.6263 0.3634 -6.8045 C 0 0 0 0 0 0 -1.5442 1.6141 -6.2622 C 0 0 0 0 0 0 -1.2195 1.5405 -4.9410 O 0 0 0 0 0 0 -9.5534 6.9956 6.5507 H 0 0 0 0 0 0 -8.6939 8.4875 6.1723 H 0 0 0 0 0 0 -10.2726 8.1747 5.4592 H 0 0 0 0 0 0 -8.4924 7.7535 3.7720 H 0 0 0 0 0 0 -9.3443 6.2748 4.1469 H 0 0 0 0 0 0 -7.5022 5.6147 5.7256 H 0 0 0 0 0 0 -6.6509 7.0925 5.3507 H 0 0 0 0 0 0 -6.4578 6.3889 2.9599 H 0 0 0 0 0 0 -7.3206 4.8911 3.3396 H 0 0 0 0 0 0 -3.2065 3.9639 4.8070 H 0 0 0 0 0 0 -1.6903 2.7253 3.3267 H 0 0 0 0 0 0 -4.4132 3.4263 0.0195 H 0 0 0 0 0 0 -5.8969 4.6442 1.5014 H 0 0 0 0 0 0 0.6765 0.8457 0.0947 H 0 0 0 0 0 0 0.4176 2.0541 -1.1751 H 0 0 0 0 0 0 0.3261 0.1134 -3.0663 H 0 0 0 0 0 0 -0.9039 -1.1441 -3.0190 H 0 0 0 0 0 0 -1.2963 -1.6272 -5.8152 H 0 0 0 0 0 0 -1.8683 0.1339 -7.8342 H 0 0 0 0 0 0 -1.6803 2.6108 -6.6628 H 0 0 0 0 0 0 -1.5582 0.7523 -2.3499 N 0 3 0 0 0 0 -1.4976 1.7088 -2.6724 H 0 0 0 0 0 0 -2.5296 0.4783 -2.4641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 46 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 46 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC02964653 > 16_S_46_18_15_17 > 6.60911 > 9.0217e-05 > 1 > 16_S_46_18_15_17 > 16_S_46_18_15_17 > ZINC02964653-1062 $$$$ ZINC02965293 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 11.5473 -6.4058 1.6339 C 0 0 0 0 0 0 10.0225 -6.2666 1.5505 C 0 0 0 0 0 0 9.5860 -4.9747 0.8435 C 0 0 0 0 0 0 8.0621 -4.8319 0.7581 C 0 0 0 0 0 0 7.7634 -3.6133 0.0920 O 0 0 0 0 0 0 6.4422 -3.2871 -0.1177 C 0 0 0 0 0 0 6.1862 -2.0937 -0.8174 C 0 0 0 0 0 0 4.8686 -1.6768 -1.0817 C 0 0 0 0 0 0 3.7670 -2.4510 -0.6439 C 0 0 0 0 0 0 4.0246 -3.6516 0.0615 C 0 0 0 0 0 0 5.3450 -4.0662 0.3209 C 0 0 0 0 0 0 2.4247 -2.0236 -0.9070 N 0 0 0 0 0 0 1.4226 -2.8249 -1.3081 C 0 0 0 0 0 0 1.4681 -4.0318 -1.5142 O 0 0 0 0 0 0 0.1207 -2.0472 -1.4620 C 0 0 0 0 0 0 0.5387 -0.5989 -1.1742 C 0 0 2 0 0 0 0.4745 0.0027 -2.0830 H 0 0 0 0 0 0 1.9934 -0.7613 -0.7693 C 0 0 0 0 0 0 2.5725 0.1771 -0.2283 O 0 0 0 0 0 0 -0.3162 1.5092 -0.1479 C 0 0 0 0 0 0 -0.9445 2.0313 1.1239 C 0 0 0 0 0 0 -2.3537 2.1955 1.2113 C 0 0 0 0 0 0 -2.9507 2.6587 2.4063 C 0 0 0 0 0 0 -2.1092 2.9475 3.4915 C 0 0 0 0 0 0 -0.7422 2.7927 3.4077 C 0 0 0 0 0 0 -0.1203 2.3366 2.2354 C 0 0 0 0 0 0 -0.1713 3.1383 4.5873 O 0 0 0 0 0 0 -1.2280 3.5416 5.4234 C 0 0 0 0 0 0 -2.4402 3.3971 4.7267 O 0 0 0 0 0 0 11.9911 -5.5786 2.1889 H 0 0 0 0 0 0 11.8272 -7.3306 2.1394 H 0 0 0 0 0 0 11.9984 -6.4228 0.6411 H 0 0 0 0 0 0 9.6044 -6.2930 2.5577 H 0 0 0 0 0 0 9.6121 -7.1293 1.0239 H 0 0 0 0 0 0 10.0044 -4.9489 -0.1635 H 0 0 0 0 0 0 9.9974 -4.1121 1.3693 H 0 0 0 0 0 0 7.6345 -4.8281 1.7620 H 0 0 0 0 0 0 7.6420 -5.6760 0.2087 H 0 0 0 0 0 0 7.0183 -1.4936 -1.1569 H 0 0 0 0 0 0 4.7274 -0.7544 -1.6261 H 0 0 0 0 0 0 3.2174 -4.2794 0.4114 H 0 0 0 0 0 0 5.4910 -4.9909 0.8583 H 0 0 0 0 0 0 -0.6213 -2.4390 -0.7653 H 0 0 0 0 0 0 -0.2578 -2.1720 -2.4779 H 0 0 0 0 0 0 0.6508 1.9938 -0.2988 H 0 0 0 0 0 0 -0.9403 1.7657 -1.0060 H 0 0 0 0 0 0 -2.9953 1.9824 0.3673 H 0 0 0 0 0 0 -4.0199 2.7961 2.4904 H 0 0 0 0 0 0 0.9566 2.2392 2.2061 H 0 0 0 0 0 0 -1.0928 4.5862 5.7091 H 0 0 0 0 0 0 -1.2446 2.9257 6.3239 H 0 0 0 0 0 0 -0.1665 0.0437 -0.0360 N 0 3 0 0 0 0 0.3893 -0.1123 0.7975 H 0 0 0 0 0 0 -1.0854 -0.3502 0.1002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 52 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC02965293 > 16_R_52_18_15_17 > 29.1213 > 4.96115e-05 > 1 > 16_R_52_18_15_17 > 16_R_52_18_15_17 > ZINC02965293-1063 $$$$ ZINC02965295 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.0571 -1.1588 -2.1430 C 0 0 0 0 0 0 -0.8133 -0.8255 -0.9253 C 0 0 0 0 0 0 -0.0247 -0.1183 0.1871 C 0 0 0 0 0 0 -0.8910 0.2168 1.4067 C 0 0 0 0 0 0 -0.0740 0.8641 2.3714 O 0 0 0 0 0 0 -0.6458 1.2538 3.5619 C 0 0 0 0 0 0 -2.0081 1.0644 3.8964 C 0 0 0 0 0 0 -2.5059 1.4974 5.1407 C 0 0 0 0 0 0 -1.6557 2.1314 6.0788 C 0 0 0 0 0 0 -0.2943 2.3165 5.7402 C 0 0 0 0 0 0 0.1985 1.8811 4.4964 C 0 0 0 0 0 0 -2.1551 2.5800 7.3434 N 0 0 0 0 0 0 -1.5546 2.3550 8.5243 C 0 0 0 0 0 0 -0.5331 1.7107 8.7297 O 0 0 0 0 0 0 -2.3450 2.9702 9.6729 C 0 0 0 0 0 0 -3.4938 3.6963 8.9601 C 0 0 1 0 0 0 -3.3773 4.7773 9.0593 H 0 0 0 0 0 0 -3.2802 3.2906 7.5113 C 0 0 0 0 0 0 -4.1724 3.4996 6.6933 O 0 0 0 0 0 0 -5.9011 4.2899 9.2418 C 0 0 0 0 0 0 -7.2419 3.6611 9.5448 C 0 0 0 0 0 0 -7.7661 3.6939 10.8655 C 0 0 0 0 0 0 -9.0072 3.0847 11.1615 C 0 0 0 0 0 0 -9.6951 2.4533 10.1140 C 0 0 0 0 0 0 -9.1904 2.4238 8.8317 C 0 0 0 0 0 0 -7.9628 3.0206 8.5065 C 0 0 0 0 0 0 -10.0463 1.7561 8.0203 O 0 0 0 0 0 0 -11.1312 1.3781 8.8320 C 0 0 0 0 0 0 -10.8857 1.8061 10.1481 O 0 0 0 0 0 0 0.4833 -0.2571 -2.5841 H 0 0 0 0 0 0 0.8809 -1.8200 -1.8721 H 0 0 0 0 0 0 -0.5279 -1.6594 -2.9152 H 0 0 0 0 0 0 -1.2521 -1.7452 -0.5360 H 0 0 0 0 0 0 -1.6462 -0.1961 -1.2415 H 0 0 0 0 0 0 0.8086 -0.7475 0.5026 H 0 0 0 0 0 0 0.4150 0.8007 -0.2026 H 0 0 0 0 0 0 -1.7126 0.8699 1.1081 H 0 0 0 0 0 0 -1.3134 -0.6993 1.8228 H 0 0 0 0 0 0 -2.6927 0.5877 3.2116 H 0 0 0 0 0 0 -3.5512 1.3313 5.3545 H 0 0 0 0 0 0 0.3945 2.7891 6.4261 H 0 0 0 0 0 0 1.2411 2.0265 4.2519 H 0 0 0 0 0 0 -1.7037 3.6577 10.2270 H 0 0 0 0 0 0 -2.6742 2.1814 10.3504 H 0 0 0 0 0 0 -5.7046 5.1071 9.9384 H 0 0 0 0 0 0 -5.9237 4.7225 8.2393 H 0 0 0 0 0 0 -7.2365 4.1924 11.6658 H 0 0 0 0 0 0 -9.4257 3.1042 12.1584 H 0 0 0 0 0 0 -7.6065 2.9860 7.4858 H 0 0 0 0 0 0 -11.2489 0.2935 8.8130 H 0 0 0 0 0 0 -12.0469 1.8421 8.4616 H 0 0 0 0 0 0 -4.8553 3.2522 9.3527 N 0 3 0 0 0 0 -4.8701 2.9013 10.2988 H 0 0 0 0 0 0 -5.1336 2.5113 8.7196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 52 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC02965295 > 16_S_52_18_15_17 > 29.7295 > 8.81165e-05 > 1 > 16_S_52_18_15_17 > 16_S_52_18_15_17 > ZINC02965295-1064 $$$$ ZINC02979474 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.0277 10.3539 9.8786 C 0 0 0 0 0 0 -2.4229 10.2755 10.0550 C 0 0 0 0 0 0 -3.1267 9.1410 9.6057 C 0 0 0 0 0 0 -2.4391 8.0853 8.9761 C 0 0 0 0 0 0 -1.0405 8.1613 8.8047 C 0 0 0 0 0 0 -0.3370 9.2961 9.2554 C 0 0 0 0 0 0 -3.3545 6.6781 8.4253 S 0 0 0 0 0 0 -2.4683 5.9589 7.0188 C 0 0 0 0 0 0 -3.2960 4.8495 6.3594 C 0 0 0 0 0 0 -2.6100 4.2982 5.1972 N 0 0 0 0 0 0 -3.0538 3.2374 4.5151 C 0 0 0 0 0 0 -4.0619 2.6088 4.8227 O 0 0 0 0 0 0 -2.2031 2.8005 3.3575 C 0 0 0 0 0 0 -2.0592 1.4241 3.0835 C 0 0 0 0 0 0 -1.3016 0.9892 1.9801 C 0 0 0 0 0 0 -0.6973 1.9314 1.1214 C 0 0 0 0 0 0 -0.8349 3.3104 1.3919 C 0 0 0 0 0 0 -1.5866 3.7427 2.5030 C 0 0 0 0 0 0 0.0771 1.4656 -0.0970 C 0 0 0 0 0 0 -1.8255 0.4589 -1.3478 C 0 0 0 0 0 0 -2.6820 0.5728 -2.6214 C 0 0 0 0 0 0 -1.8263 0.5167 -3.7543 O 0 0 0 0 0 0 -0.8989 1.5913 -3.8031 C 0 0 0 0 0 0 0.0188 1.5100 -2.5690 C 0 0 0 0 0 0 -0.4875 11.2230 10.2270 H 0 0 0 0 0 0 -2.9539 11.0834 10.5376 H 0 0 0 0 0 0 -4.1965 9.0809 9.7444 H 0 0 0 0 0 0 -0.4938 7.3550 8.3430 H 0 0 0 0 0 0 0.7345 9.3538 9.1292 H 0 0 0 0 0 0 -1.5155 5.5596 7.3669 H 0 0 0 0 0 0 -2.2554 6.7548 6.3042 H 0 0 0 0 0 0 -4.2677 5.2389 6.0496 H 0 0 0 0 0 0 -3.4927 4.0545 7.0820 H 0 0 0 0 0 0 -1.7414 4.7166 4.9091 H 0 0 0 0 0 0 -2.5385 0.6994 3.7295 H 0 0 0 0 0 0 -1.2046 -0.0725 1.7990 H 0 0 0 0 0 0 -0.3722 4.0509 0.7544 H 0 0 0 0 0 0 -1.7045 4.8020 2.6856 H 0 0 0 0 0 0 0.4732 0.4603 0.0605 H 0 0 0 0 0 0 0.9423 2.1212 -0.2145 H 0 0 0 0 0 0 -1.3613 -0.5284 -1.3069 H 0 0 0 0 0 0 -2.4781 0.5367 -0.4771 H 0 0 0 0 0 0 -3.2635 1.4965 -2.6283 H 0 0 0 0 0 0 -3.3946 -0.2515 -2.6727 H 0 0 0 0 0 0 -1.4252 2.5466 -3.8462 H 0 0 0 0 0 0 -0.3104 1.5108 -4.7180 H 0 0 0 0 0 0 0.7157 2.3501 -2.5773 H 0 0 0 0 0 0 0.6203 0.6001 -2.6215 H 0 0 0 0 0 0 -0.7750 1.5132 -1.3127 N 0 3 0 0 0 0 -1.2568 2.4011 -1.2635 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02979474 > 31.2764 > 7.24451e-05 > 1 > ZINC02979474-1065 $$$$ ZINC02985846 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.2609 -2.6277 1.4719 C 0 0 0 0 0 0 -1.3228 -1.7300 1.2593 C 0 0 0 0 0 0 -1.1005 -0.5230 0.5684 C 0 0 0 0 0 0 0.1869 -0.1963 0.0816 C 0 0 0 0 0 0 1.2467 -1.1069 0.3037 C 0 0 0 0 0 0 1.0241 -2.3148 0.9930 C 0 0 0 0 0 0 0.4013 0.9686 -0.5809 N 0 0 0 0 0 0 -0.5383 1.4804 -1.5794 C 0 0 0 0 0 0 -0.7686 2.9915 -1.4200 C 0 0 0 0 0 0 1.4311 3.2125 -0.3348 C 0 0 0 0 0 0 1.6643 1.6990 -0.4811 C 0 0 0 0 0 0 0.3754 5.2016 -1.3445 C 0 0 0 0 0 0 -0.2059 5.7376 -2.6393 C 0 0 0 0 0 0 0.6183 5.9040 -3.7737 C 0 0 0 0 0 0 0.0690 6.3666 -4.9863 C 0 0 0 0 0 0 -1.3080 6.6748 -5.0748 C 0 0 0 0 0 0 -2.1252 6.5085 -3.9367 C 0 0 0 0 0 0 -1.5785 6.0537 -2.7224 C 0 0 0 0 0 0 -1.9266 7.1223 -6.3687 C 0 0 0 0 0 0 -3.0653 6.7717 -6.6670 O 0 0 0 0 0 0 -1.1808 7.9481 -7.1131 N 0 0 0 0 0 0 -1.5779 8.5140 -8.3619 C 0 0 0 0 0 0 -0.5101 8.7249 -9.4147 C 0 0 0 0 0 0 -1.0919 9.9094 -8.6929 C 0 0 0 0 0 0 -0.4319 -3.5555 2.0006 H 0 0 0 0 0 0 -2.3097 -1.9683 1.6299 H 0 0 0 0 0 0 -1.9343 0.1497 0.4390 H 0 0 0 0 0 0 2.2410 -0.9064 -0.0656 H 0 0 0 0 0 0 1.8397 -3.0061 1.1509 H 0 0 0 0 0 0 -0.1306 1.2672 -2.5694 H 0 0 0 0 0 0 -1.4943 0.9560 -1.5454 H 0 0 0 0 0 0 -1.3228 3.1854 -0.4997 H 0 0 0 0 0 0 -1.3955 3.3345 -2.2439 H 0 0 0 0 0 0 0.9993 3.4212 0.6462 H 0 0 0 0 0 0 2.3919 3.7288 -0.3718 H 0 0 0 0 0 0 2.2419 1.3515 0.3780 H 0 0 0 0 0 0 2.2671 1.4840 -1.3654 H 0 0 0 0 0 0 -0.2457 5.4957 -0.4959 H 0 0 0 0 0 0 1.3471 5.6759 -1.1938 H 0 0 0 0 0 0 1.6750 5.6785 -3.7333 H 0 0 0 0 0 0 0.7070 6.4664 -5.8540 H 0 0 0 0 0 0 -3.1823 6.7337 -4.0029 H 0 0 0 0 0 0 -2.2310 5.9442 -1.8669 H 0 0 0 0 0 0 -0.2850 8.2195 -6.7438 H 0 0 0 0 0 0 -2.5699 8.2535 -8.7321 H 0 0 0 0 0 0 0.5141 8.4445 -9.1765 H 0 0 0 0 0 0 -0.7979 8.5824 -10.4552 H 0 0 0 0 0 0 -1.7671 10.5547 -9.2527 H 0 0 0 0 0 0 -0.4575 10.4208 -7.9714 H 0 0 0 0 0 0 0.5247 3.7260 -1.3930 N 0 3 0 0 0 0 0.9719 3.5126 -2.2723 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 50 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02985846 > 53.3464 > 9.03579e-05 > 1 > ZINC02985846-1066 $$$$ ZINC02987348 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.5104 0.8995 7.9391 C 0 0 0 0 0 0 -5.3170 1.6695 7.9108 O 0 0 0 0 0 0 -5.2274 2.6991 7.0014 C 0 0 0 0 0 0 -4.0720 3.5020 7.0629 C 0 0 0 0 0 0 -3.8910 4.5776 6.1725 C 0 0 0 0 0 0 -4.8612 4.8542 5.1828 C 0 0 0 0 0 0 -6.0332 4.0696 5.1349 C 0 0 0 0 0 0 -6.2143 2.9961 6.0296 C 0 0 0 0 0 0 -4.6956 6.0083 4.2342 C 0 0 0 0 0 0 -5.6381 6.7690 4.0308 O 0 0 0 0 0 0 -3.5076 6.1633 3.5979 N 0 0 0 0 0 0 -3.2217 7.3795 2.8281 C 0 0 0 0 0 0 -3.3672 7.0951 1.3242 C 0 0 0 0 0 0 -2.6918 4.7401 1.7554 C 0 0 0 0 0 0 -2.5956 5.0614 3.2614 C 0 0 0 0 0 0 -2.6024 5.6751 -0.5482 C 0 0 0 0 0 0 -1.4249 4.8160 -0.9977 C 0 0 0 0 0 0 -1.5714 3.4709 -1.4450 C 0 0 0 0 0 0 -2.8252 2.8072 -1.5014 C 0 0 0 0 0 0 -2.9182 1.4756 -1.9491 C 0 0 0 0 0 0 -1.7647 0.7805 -2.3483 C 0 0 0 0 0 0 -0.5143 1.4189 -2.2977 C 0 0 0 0 0 0 -0.4142 2.7514 -1.8485 C 0 0 0 0 0 0 0.8536 3.3580 -1.8034 C 0 0 0 0 0 0 0.9937 4.6768 -1.3450 C 0 0 0 0 0 0 -0.1409 5.4127 -0.9331 C 0 0 0 0 0 0 -0.0693 6.6950 -0.4250 O 0 0 0 0 0 0 1.1645 7.3959 -0.5515 C 0 0 0 0 0 0 -7.3821 1.5212 8.1483 H 0 0 0 0 0 0 -6.6631 0.3659 7.0001 H 0 0 0 0 0 0 -6.4396 0.1553 8.7323 H 0 0 0 0 0 0 -3.3243 3.2923 7.8148 H 0 0 0 0 0 0 -3.0049 5.1893 6.2619 H 0 0 0 0 0 0 -6.8058 4.2938 4.4124 H 0 0 0 0 0 0 -7.1238 2.4190 5.9561 H 0 0 0 0 0 0 -2.2077 7.7109 3.0578 H 0 0 0 0 0 0 -3.8657 8.2142 3.1167 H 0 0 0 0 0 0 -3.0971 7.9881 0.7573 H 0 0 0 0 0 0 -4.4125 6.8796 1.0919 H 0 0 0 0 0 0 -3.6643 4.2919 1.5422 H 0 0 0 0 0 0 -1.9437 3.9860 1.5043 H 0 0 0 0 0 0 -1.5781 5.3534 3.5268 H 0 0 0 0 0 0 -2.7920 4.1467 3.8212 H 0 0 0 0 0 0 -2.5385 6.6139 -1.1020 H 0 0 0 0 0 0 -3.5785 5.2705 -0.8028 H 0 0 0 0 0 0 -3.7528 3.2725 -1.2158 H 0 0 0 0 0 0 -3.8793 0.9820 -1.9929 H 0 0 0 0 0 0 -1.8377 -0.2409 -2.6957 H 0 0 0 0 0 0 0.3681 0.8762 -2.6076 H 0 0 0 0 0 0 1.7316 2.8084 -2.1140 H 0 0 0 0 0 0 1.9903 5.0922 -1.3137 H 0 0 0 0 0 0 1.0346 8.4236 -0.2119 H 0 0 0 0 0 0 1.9454 6.9450 0.0626 H 0 0 0 0 0 0 1.5005 7.4347 -1.5891 H 0 0 0 0 0 0 -2.5143 5.9521 0.9060 N 0 3 0 0 0 0 -1.5545 6.2556 1.0264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 55 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 55 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02987348 > 59.475 > 6.54609e-05 > 1 > ZINC02987348-1067 $$$$ ZINC02988918 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 9.8081 1.0029 -0.5774 C 0 0 0 0 0 0 8.4230 0.7940 -0.8247 C 0 0 0 0 0 0 7.7967 1.9789 -0.5493 C 0 0 0 0 0 0 8.7086 2.9103 -0.1507 O 0 0 0 0 0 0 9.9259 2.3015 -0.1711 C 0 0 0 0 0 0 6.3772 2.4388 -0.6073 C 0 0 0 0 0 0 5.2714 1.1370 0.0118 S 0 0 0 0 0 0 3.6751 1.9811 -0.1122 C 0 0 0 0 0 0 2.5314 1.0608 0.3313 C 0 0 0 0 0 0 1.2479 1.7506 0.2822 N 0 0 0 0 0 0 0.0738 1.1345 0.4547 C 0 0 0 0 0 0 -0.0356 -0.0747 0.6338 O 0 0 0 0 0 0 -1.1445 2.0065 0.3556 C 0 0 0 0 0 0 -1.1607 3.3097 0.9030 C 0 0 0 0 0 0 -2.3320 4.0913 0.8444 C 0 0 0 0 0 0 -3.5005 3.5751 0.2426 C 0 0 0 0 0 0 -3.4824 2.2794 -0.3154 C 0 0 0 0 0 0 -2.3141 1.4978 -0.2473 C 0 0 0 0 0 0 -4.7737 4.3994 0.2150 C 0 0 0 0 0 0 -6.1514 2.9506 1.6986 C 0 0 0 0 0 0 -6.8805 2.8850 3.0524 C 0 0 0 0 0 0 -7.8171 3.9513 3.1193 O 0 0 0 0 0 0 -7.2056 5.2317 3.0605 C 0 0 0 0 0 0 -6.4885 5.3763 1.7052 C 0 0 0 0 0 0 10.6160 0.2929 -0.6818 H 0 0 0 0 0 0 7.9384 -0.1124 -1.1585 H 0 0 0 0 0 0 10.7592 2.9219 0.1273 H 0 0 0 0 0 0 6.1096 2.6896 -1.6337 H 0 0 0 0 0 0 6.2490 3.3387 -0.0051 H 0 0 0 0 0 0 3.5275 2.3013 -1.1444 H 0 0 0 0 0 0 3.7095 2.8769 0.5089 H 0 0 0 0 0 0 2.7064 0.7057 1.3486 H 0 0 0 0 0 0 2.5000 0.1759 -0.3082 H 0 0 0 0 0 0 1.2390 2.7368 0.0824 H 0 0 0 0 0 0 -0.2799 3.7073 1.3881 H 0 0 0 0 0 0 -2.3184 5.0854 1.2694 H 0 0 0 0 0 0 -4.3618 1.8642 -0.7886 H 0 0 0 0 0 0 -2.3091 0.4962 -0.6584 H 0 0 0 0 0 0 -4.4952 5.4394 0.0339 H 0 0 0 0 0 0 -5.4066 4.1009 -0.6233 H 0 0 0 0 0 0 -6.8614 2.7586 0.8917 H 0 0 0 0 0 0 -5.4079 2.1532 1.6606 H 0 0 0 0 0 0 -6.1778 2.9420 3.8857 H 0 0 0 0 0 0 -7.4124 1.9376 3.1497 H 0 0 0 0 0 0 -6.5126 5.3613 3.8938 H 0 0 0 0 0 0 -7.9752 5.9977 3.1648 H 0 0 0 0 0 0 -5.9862 6.3443 1.6603 H 0 0 0 0 0 0 -7.2260 5.3656 0.8999 H 0 0 0 0 0 0 -5.5081 4.2784 1.5005 N 0 3 0 0 0 0 -4.8014 4.3685 2.2185 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02988918 > 29.8958 > 7.66457e-05 > 1 > ZINC02988918-1068 $$$$ ZINC02997928 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.0772 -1.6146 0.0313 C 0 0 0 0 0 0 -4.7998 -1.0523 -0.5689 C 0 0 0 0 0 0 -3.5636 -1.6454 -0.2406 C 0 0 0 0 0 0 -2.3545 -1.1710 -0.7941 C 0 0 0 0 0 0 -2.3946 -0.0629 -1.6842 C 0 0 0 0 0 0 -3.6360 0.5099 -2.0319 C 0 0 0 0 0 0 -4.8390 0.0279 -1.4787 C 0 0 0 0 0 0 -6.1583 0.6583 -1.8913 C 0 0 0 0 0 0 -0.9284 0.7244 -2.3996 S 0 0 0 0 0 0 -1.3237 1.3839 -3.6505 O 0 0 0 0 0 0 0.2192 -0.1897 -2.3619 O 0 0 0 0 0 0 -0.5735 2.0069 -1.2812 N 0 0 0 0 0 0 0.1492 1.7227 -0.0328 C 0 0 0 0 0 0 -0.8338 1.6605 1.1486 C 0 0 0 0 0 0 -2.3784 3.1550 -0.0313 C 0 0 0 0 0 0 -1.4255 3.2064 -1.2420 C 0 0 0 0 0 0 -2.5158 2.9756 2.4252 C 0 0 0 0 0 0 -1.7022 3.0855 3.6998 C 0 0 0 0 0 0 -1.5145 1.9545 4.5249 C 0 0 0 0 0 0 -0.7399 2.0563 5.6962 C 0 0 0 0 0 0 -0.1549 3.2866 6.0499 C 0 0 0 0 0 0 -0.3483 4.4185 5.2359 C 0 0 0 0 0 0 -1.1218 4.3207 4.0633 C 0 0 0 0 0 0 -1.0720 -1.9049 -0.4355 C 0 0 0 0 0 0 -6.7229 -2.0116 -0.7530 H 0 0 0 0 0 0 -5.8702 -2.4265 0.7293 H 0 0 0 0 0 0 -6.6259 -0.8431 0.5715 H 0 0 0 0 0 0 -3.5486 -2.4965 0.4268 H 0 0 0 0 0 0 -3.6569 1.3264 -2.7397 H 0 0 0 0 0 0 -6.8019 -0.0848 -2.3640 H 0 0 0 0 0 0 -6.6824 1.0652 -1.0264 H 0 0 0 0 0 0 -6.0117 1.4675 -2.6075 H 0 0 0 0 0 0 0.7163 0.7952 -0.1233 H 0 0 0 0 0 0 0.8951 2.5032 0.1267 H 0 0 0 0 0 0 -1.4967 0.7995 1.0546 H 0 0 0 0 0 0 -0.2587 1.5095 2.0632 H 0 0 0 0 0 0 -2.9205 4.1004 0.0306 H 0 0 0 0 0 0 -3.1323 2.3791 -0.1645 H 0 0 0 0 0 0 -0.7851 4.0888 -1.1948 H 0 0 0 0 0 0 -1.9897 3.2996 -2.1722 H 0 0 0 0 0 0 -3.1674 3.8498 2.3693 H 0 0 0 0 0 0 -3.1721 2.1035 2.4636 H 0 0 0 0 0 0 -1.9618 1.0016 4.2773 H 0 0 0 0 0 0 -0.5974 1.1931 6.3324 H 0 0 0 0 0 0 0.4346 3.3647 6.9535 H 0 0 0 0 0 0 0.0935 5.3638 5.5212 H 0 0 0 0 0 0 -1.2669 5.2077 3.4625 H 0 0 0 0 0 0 -0.3272 -1.2370 -0.0093 H 0 0 0 0 0 0 -1.2532 -2.6979 0.2908 H 0 0 0 0 0 0 -0.6472 -2.3763 -1.3231 H 0 0 0 0 0 0 -1.6347 2.9128 1.2328 N 0 3 0 0 0 0 -0.9706 3.6672 1.3341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 51 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02997928 > 14.8645 > 9.15621e-05 > 1 > ZINC02997928-1069 $$$$ ZINC02998223 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.2666 6.2690 -0.6286 C 0 0 0 0 0 0 2.0549 5.3317 -0.6969 C 0 0 0 0 0 0 2.4379 3.8564 -0.5383 C 0 0 0 0 0 0 1.2527 3.0760 -0.6189 O 0 0 0 0 0 0 1.3406 1.7250 -0.3759 C 0 0 0 0 0 0 0.1232 1.0289 -0.2261 C 0 0 0 0 0 0 0.1117 -0.3589 0.0133 C 0 0 0 0 0 0 1.3295 -1.0597 0.0856 C 0 0 0 0 0 0 2.5551 -0.3795 -0.0452 C 0 0 0 0 0 0 2.5620 1.0109 -0.2767 C 0 0 0 0 0 0 1.3171 -2.8369 0.3087 S 0 0 0 0 0 0 2.6327 -3.2553 0.8076 O 0 0 0 0 0 0 0.0757 -3.2142 0.9947 O 0 0 0 0 0 0 1.1897 -3.4390 -1.3142 N 0 0 0 0 0 0 -0.1096 -3.4275 -2.0075 C 0 0 0 0 0 0 -0.1608 -2.2962 -3.0509 C 0 0 0 0 0 0 2.2822 -2.3079 -3.2235 C 0 0 0 0 0 0 2.3710 -3.4467 -2.1917 C 0 0 0 0 0 0 0.9474 -1.3846 -5.0841 C 0 0 0 0 0 0 -0.1843 -1.7026 -6.0414 C 0 0 0 0 0 0 -0.0445 -2.7509 -6.9775 C 0 0 0 0 0 0 -1.1033 -3.0609 -7.8524 C 0 0 0 0 0 0 -2.3016 -2.3245 -7.7985 C 0 0 0 0 0 0 -2.4410 -1.2726 -6.8739 C 0 0 0 0 0 0 -1.3845 -0.9591 -5.9977 C 0 0 0 0 0 0 2.9596 7.3093 -0.7418 H 0 0 0 0 0 0 3.7819 6.1802 0.3285 H 0 0 0 0 0 0 3.9849 6.0484 -1.4187 H 0 0 0 0 0 0 1.5400 5.4744 -1.6476 H 0 0 0 0 0 0 1.3422 5.6061 0.0820 H 0 0 0 0 0 0 2.9293 3.7038 0.4243 H 0 0 0 0 0 0 3.1338 3.5691 -1.3279 H 0 0 0 0 0 0 -0.8088 1.5746 -0.2785 H 0 0 0 0 0 0 -0.8225 -0.8857 0.1475 H 0 0 0 0 0 0 3.4844 -0.9248 0.0414 H 0 0 0 0 0 0 3.5156 1.5098 -0.3685 H 0 0 0 0 0 0 -0.2621 -4.3984 -2.4821 H 0 0 0 0 0 0 -0.9235 -3.3205 -1.2874 H 0 0 0 0 0 0 -0.1837 -1.3215 -2.5627 H 0 0 0 0 0 0 -1.0976 -2.3849 -3.6030 H 0 0 0 0 0 0 2.3758 -1.3382 -2.7320 H 0 0 0 0 0 0 3.1257 -2.3888 -3.9116 H 0 0 0 0 0 0 3.2837 -3.3566 -1.5991 H 0 0 0 0 0 0 2.4339 -4.4174 -2.6867 H 0 0 0 0 0 0 0.8431 -0.3710 -4.6911 H 0 0 0 0 0 0 1.8791 -1.4007 -5.6532 H 0 0 0 0 0 0 0.8706 -3.3221 -7.0485 H 0 0 0 0 0 0 -0.9987 -3.8592 -8.5750 H 0 0 0 0 0 0 -3.1119 -2.5599 -8.4754 H 0 0 0 0 0 0 -3.3600 -0.7025 -6.8459 H 0 0 0 0 0 0 -1.5106 -0.1408 -5.3020 H 0 0 0 0 0 0 1.0025 -2.3713 -3.9767 N 0 3 0 0 0 0 0.9601 -3.2822 -4.4119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 52 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02998223 > 9.03113 > 8.79667e-05 > 1 > ZINC02998223-1070 $$$$ ZINC03000516 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.0358 1.8490 2.4145 C 0 0 0 0 0 0 -1.1624 1.1128 1.2214 C 0 0 0 0 0 0 -0.0168 0.7880 0.4686 C 0 0 0 0 0 0 1.2644 1.2047 0.8958 C 0 0 0 0 0 0 1.3829 1.9304 2.1055 C 0 0 0 0 0 0 0.2369 2.2547 2.8584 C 0 0 0 0 0 0 2.4600 0.8334 0.0835 C 0 0 0 0 0 0 2.5090 -0.2363 -0.5237 O 0 0 0 0 0 0 3.5968 1.8009 0.0207 C 0 0 0 0 0 0 3.3886 3.1997 0.0252 C 0 0 0 0 0 0 4.4791 4.0886 -0.0573 C 0 0 0 0 0 0 5.8029 3.5930 -0.1560 C 0 0 0 0 0 0 6.0051 2.1993 -0.1701 C 0 0 0 0 0 0 4.9159 1.3104 -0.0893 C 0 0 0 0 0 0 6.9264 4.3855 -0.2446 O 0 0 0 0 0 0 6.7575 5.7907 -0.3187 C 0 0 0 0 0 0 8.1523 6.4088 -0.4755 C 0 0 0 0 0 0 8.1292 7.9413 -0.5839 C 0 0 0 0 0 0 9.5447 8.5289 -0.7512 C 0 0 0 0 0 0 9.0329 10.6027 -2.0289 C 0 0 0 0 0 0 8.9648 12.1383 -1.9489 C 0 0 0 0 0 0 10.3333 12.7372 -1.5990 C 0 0 0 0 0 0 10.8770 12.0977 -0.3148 C 0 0 0 0 0 0 10.9071 10.5632 -0.4287 C 0 0 0 0 0 0 -1.9149 2.0929 2.9940 H 0 0 0 0 0 0 -2.1382 0.7908 0.8861 H 0 0 0 0 0 0 -0.1230 0.2136 -0.4418 H 0 0 0 0 0 0 2.3545 2.2339 2.4692 H 0 0 0 0 0 0 0.3336 2.8075 3.7819 H 0 0 0 0 0 0 2.3859 3.6000 0.0838 H 0 0 0 0 0 0 4.2688 5.1466 -0.0470 H 0 0 0 0 0 0 7.0080 1.8055 -0.2505 H 0 0 0 0 0 0 5.0951 0.2438 -0.1128 H 0 0 0 0 0 0 6.1317 6.0531 -1.1735 H 0 0 0 0 0 0 6.2788 6.1630 0.5886 H 0 0 0 0 0 0 8.7666 6.1035 0.3731 H 0 0 0 0 0 0 8.6242 5.9821 -1.3622 H 0 0 0 0 0 0 7.4929 8.2142 -1.4262 H 0 0 0 0 0 0 7.6564 8.3511 0.3102 H 0 0 0 0 0 0 10.1532 8.1717 0.0822 H 0 0 0 0 0 0 10.0168 8.1423 -1.6569 H 0 0 0 0 0 0 9.6652 10.3029 -2.8673 H 0 0 0 0 0 0 8.0340 10.2221 -2.2428 H 0 0 0 0 0 0 8.2266 12.4440 -1.2053 H 0 0 0 0 0 0 8.6180 12.5453 -2.9008 H 0 0 0 0 0 0 10.2525 13.8192 -1.4776 H 0 0 0 0 0 0 11.0327 12.5748 -2.4215 H 0 0 0 0 0 0 10.2649 12.4004 0.5368 H 0 0 0 0 0 0 11.8810 12.4757 -0.1121 H 0 0 0 0 0 0 11.2572 10.1459 0.5173 H 0 0 0 0 0 0 11.6291 10.2600 -1.1900 H 0 0 0 0 0 0 9.5623 10.0170 -0.7642 N 0 3 0 0 0 0 8.9489 10.3201 -0.0202 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03000516 > 76.119 > 8.91254e-05 > 1 > ZINC03000516-1071 $$$$ ZINC03000732 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.0752 2.0028 2.2837 C 0 0 0 0 0 0 -1.2067 1.3241 1.0576 C 0 0 0 0 0 0 -0.0601 0.9898 0.3104 C 0 0 0 0 0 0 1.2273 1.3398 0.7768 C 0 0 0 0 0 0 1.3501 2.0074 2.0191 C 0 0 0 0 0 0 0.2031 2.3412 2.7663 C 0 0 0 0 0 0 2.4230 0.9600 -0.0309 C 0 0 0 0 0 0 2.4464 -0.0852 -0.6807 O 0 0 0 0 0 0 3.5930 1.8896 -0.0372 C 0 0 0 0 0 0 3.4330 3.2933 0.0255 C 0 0 0 0 0 0 4.5543 4.1465 -0.0063 C 0 0 0 0 0 0 5.8615 3.6096 -0.1115 C 0 0 0 0 0 0 6.0160 2.2115 -0.1826 C 0 0 0 0 0 0 4.8959 1.3586 -0.1526 C 0 0 0 0 0 0 7.0127 4.3655 -0.1542 O 0 0 0 0 0 0 6.8933 5.7772 -0.1736 C 0 0 0 0 0 0 8.3135 6.3445 -0.2904 C 0 0 0 0 0 0 8.3417 7.8829 -0.3411 C 0 0 0 0 0 0 10.5883 8.3250 0.6390 C 0 0 0 0 0 0 12.0207 8.7930 0.3259 C 0 0 0 0 0 0 12.0283 10.2204 -0.2366 C 0 0 0 0 0 0 11.0931 10.3150 -1.4492 C 0 0 0 0 0 0 9.6792 9.8178 -1.0997 C 0 0 0 0 0 0 -1.9553 2.2538 2.8587 H 0 0 0 0 0 0 -2.1874 1.0534 0.6923 H 0 0 0 0 0 0 -0.1708 0.4595 -0.6259 H 0 0 0 0 0 0 2.3252 2.2582 2.4122 H 0 0 0 0 0 0 0.3026 2.8493 3.7149 H 0 0 0 0 0 0 2.4437 3.7250 0.0896 H 0 0 0 0 0 0 4.3783 5.2094 0.0476 H 0 0 0 0 0 0 7.0051 1.7852 -0.2684 H 0 0 0 0 0 0 5.0383 0.2883 -0.2199 H 0 0 0 0 0 0 6.2875 6.0953 -1.0240 H 0 0 0 0 0 0 6.4175 6.1305 0.7430 H 0 0 0 0 0 0 8.8928 5.9708 0.5541 H 0 0 0 0 0 0 8.7758 5.9326 -1.1889 H 0 0 0 0 0 0 7.6930 8.1995 -1.1602 H 0 0 0 0 0 0 7.9104 8.3053 0.5688 H 0 0 0 0 0 0 10.1731 8.9219 1.4537 H 0 0 0 0 0 0 10.6313 7.2968 0.9990 H 0 0 0 0 0 0 12.4914 8.1126 -0.3863 H 0 0 0 0 0 0 12.6318 8.7506 1.2296 H 0 0 0 0 0 0 13.0426 10.5101 -0.5181 H 0 0 0 0 0 0 11.7129 10.9266 0.5339 H 0 0 0 0 0 0 11.5026 9.7343 -2.2778 H 0 0 0 0 0 0 11.0487 11.3480 -1.7998 H 0 0 0 0 0 0 9.0589 9.8596 -1.9970 H 0 0 0 0 0 0 9.2187 10.4871 -0.3698 H 0 0 0 0 0 0 9.7094 8.4292 -0.5611 N 0 3 0 0 0 0 10.1344 7.8631 -1.2832 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03000732 > 74.0687 > 6.34833e-05 > 1 > ZINC03000732-1072 $$$$ ZINC03002009 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1313 1.8425 2.1720 C 0 0 0 0 0 0 -1.2029 1.1185 0.9669 C 0 0 0 0 0 0 -0.0235 0.7982 0.2659 C 0 0 0 0 0 0 1.2369 1.2073 0.7575 C 0 0 0 0 0 0 1.2995 1.9206 1.9787 C 0 0 0 0 0 0 0.1199 2.2404 2.6797 C 0 0 0 0 0 0 2.4688 0.8409 -0.0010 C 0 0 0 0 0 0 2.5441 -0.2228 -0.6161 O 0 0 0 0 0 0 3.6094 1.8059 -0.0001 C 0 0 0 0 0 0 3.4042 3.2052 0.0084 C 0 0 0 0 0 0 4.4994 4.0920 -0.0134 C 0 0 0 0 0 0 5.8252 3.5938 -0.0539 C 0 0 0 0 0 0 6.0249 2.1998 -0.0722 C 0 0 0 0 0 0 4.9311 1.3130 -0.0522 C 0 0 0 0 0 0 6.9534 4.3842 -0.0812 O 0 0 0 0 0 0 6.7914 5.7906 -0.1483 C 0 0 0 0 0 0 8.1933 6.4066 -0.2321 C 0 0 0 0 0 0 8.1785 7.9399 -0.3269 C 0 0 0 0 0 0 9.5999 8.5272 -0.4163 C 0 0 0 0 0 0 9.0680 10.7620 0.5802 C 0 0 0 0 0 0 9.7253 12.1369 0.4965 C 0 0 0 0 0 0 11.1222 11.8166 -0.0265 C 0 0 0 0 0 0 10.9304 10.5787 -0.9136 C 0 0 0 0 0 0 -2.0363 2.0829 2.7117 H 0 0 0 0 0 0 -2.1624 0.8025 0.5826 H 0 0 0 0 0 0 -0.0878 0.2332 -0.6543 H 0 0 0 0 0 0 2.2535 2.2178 2.3910 H 0 0 0 0 0 0 0.1739 2.7837 3.6123 H 0 0 0 0 0 0 2.4007 3.6075 0.0233 H 0 0 0 0 0 0 4.2911 5.1504 -0.0026 H 0 0 0 0 0 0 7.0296 1.8042 -0.1088 H 0 0 0 0 0 0 5.1090 0.2463 -0.0777 H 0 0 0 0 0 0 6.2077 6.0637 -1.0292 H 0 0 0 0 0 0 6.2708 6.1547 0.7390 H 0 0 0 0 0 0 8.7656 6.0934 0.6427 H 0 0 0 0 0 0 8.7067 5.9860 -1.0983 H 0 0 0 0 0 0 7.5962 8.2342 -1.2018 H 0 0 0 0 0 0 7.6554 8.3372 0.5443 H 0 0 0 0 0 0 10.1821 8.2480 0.4645 H 0 0 0 0 0 0 10.1086 8.0838 -1.2749 H 0 0 0 0 0 0 7.9784 10.8226 0.5647 H 0 0 0 0 0 0 9.3610 10.2778 1.5145 H 0 0 0 0 0 0 9.7411 12.6593 1.4549 H 0 0 0 0 0 0 9.1929 12.7699 -0.2161 H 0 0 0 0 0 0 11.7803 11.5737 0.8102 H 0 0 0 0 0 0 11.5739 12.6546 -0.5607 H 0 0 0 0 0 0 11.7456 9.8692 -0.7560 H 0 0 0 0 0 0 10.9408 10.8531 -1.9699 H 0 0 0 0 0 0 9.6018 10.0039 -0.5760 N 0 3 0 0 0 0 9.0050 10.2217 -1.3631 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03002009 > 85.108 > 7.68922e-05 > 1 > ZINC03002009-1073 $$$$ ZINC03002661 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.5645 -4.8857 -0.0775 C 0 0 0 0 0 0 2.1278 -4.3593 -0.1338 C 0 0 0 0 0 0 2.1479 -2.9421 -0.1023 O 0 0 0 0 0 0 0.9845 -2.2644 -0.1426 C 0 0 0 0 0 0 -0.1186 -2.8084 -0.2062 O 0 0 0 0 0 0 1.1699 -0.7835 -0.1022 C 0 0 0 0 0 0 0.0346 0.0556 -0.1382 C 0 0 0 0 0 0 0.1759 1.4561 -0.1016 C 0 0 0 0 0 0 1.4496 2.0517 -0.0284 C 0 0 0 0 0 0 2.5918 1.2141 0.0080 C 0 0 0 0 0 0 2.4513 -0.1879 -0.0286 C 0 0 0 0 0 0 1.4915 3.4287 0.0030 O 0 0 0 0 0 0 2.7552 4.0640 0.0780 C 0 0 0 0 0 0 2.4942 5.5754 0.0977 C 0 0 0 0 0 0 3.7821 6.4073 0.1821 C 0 0 0 0 0 0 4.6730 8.7287 0.2709 C 0 0 0 0 0 0 4.2386 10.1491 0.1929 C 0 0 0 0 0 0 4.5410 11.2775 0.9027 C 0 0 0 0 0 0 3.7607 12.3236 0.3368 C 0 0 0 0 0 0 3.0350 11.7560 -0.6713 C 0 0 0 0 0 0 3.3090 10.4249 -0.7657 O 0 0 0 0 0 0 3.5779 -5.9755 -0.1004 H 0 0 0 0 0 0 4.1476 -4.5270 -0.9259 H 0 0 0 0 0 0 4.0647 -4.5650 0.8364 H 0 0 0 0 0 0 1.5537 -4.7409 0.7120 H 0 0 0 0 0 0 1.6365 -4.7030 -1.0455 H 0 0 0 0 0 0 -0.9558 -0.3754 -0.1945 H 0 0 0 0 0 0 -0.7065 2.0786 -0.1304 H 0 0 0 0 0 0 3.5910 1.6160 0.0639 H 0 0 0 0 0 0 3.3405 -0.8014 0.0005 H 0 0 0 0 0 0 3.2806 3.7579 0.9845 H 0 0 0 0 0 0 3.3669 3.7960 -0.7853 H 0 0 0 0 0 0 1.9337 5.8402 -0.8007 H 0 0 0 0 0 0 1.8439 5.8021 0.9444 H 0 0 0 0 0 0 4.3357 6.1395 1.0842 H 0 0 0 0 0 0 4.4264 6.1755 -0.6684 H 0 0 0 0 0 0 5.2155 8.5503 1.2009 H 0 0 0 0 0 0 5.3554 8.5099 -0.5523 H 0 0 0 0 0 0 5.2402 11.3554 1.7246 H 0 0 0 0 0 0 3.7346 13.3656 0.6276 H 0 0 0 0 0 0 2.3149 12.1421 -1.3816 H 0 0 0 0 0 0 3.4868 7.8566 0.1966 N 0 3 0 0 0 0 2.8906 8.0839 0.9802 H 0 0 0 0 0 0 2.9934 8.1204 -0.6467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03002661 > 13.4056 > 8.37879e-05 > 1 > ZINC03002661-1074 $$$$ ZINC03003243 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.0726 2.1561 2.2788 C 0 0 0 0 0 0 -1.1719 1.3566 1.1245 C 0 0 0 0 0 0 -0.0068 0.9612 0.4384 C 0 0 0 0 0 0 1.2673 1.3698 0.8937 C 0 0 0 0 0 0 1.3578 2.1597 2.0650 C 0 0 0 0 0 0 0.1922 2.5546 2.7511 C 0 0 0 0 0 0 2.4833 0.9237 0.1529 C 0 0 0 0 0 0 2.5296 -0.1811 -0.3879 O 0 0 0 0 0 0 3.6452 1.8604 0.0771 C 0 0 0 0 0 0 3.4720 3.2615 -0.0046 C 0 0 0 0 0 0 4.5864 4.1191 -0.0990 C 0 0 0 0 0 0 5.9000 3.5883 -0.1233 C 0 0 0 0 0 0 6.0679 2.1918 -0.0507 C 0 0 0 0 0 0 4.9547 1.3344 0.0421 C 0 0 0 0 0 0 7.0454 4.3483 -0.2185 O 0 0 0 0 0 0 6.9143 5.7498 -0.3800 C 0 0 0 0 0 0 8.3313 6.3170 -0.5290 C 0 0 0 0 0 0 8.3497 7.8428 -0.7249 C 0 0 0 0 0 0 10.5011 7.9474 -2.0046 C 0 0 0 0 0 0 11.5338 9.0459 -2.2416 C 0 0 0 0 0 0 10.7775 10.3143 -1.8593 C 0 0 0 0 0 0 9.8080 9.8698 -0.7554 C 0 0 0 0 0 0 -1.9669 2.4541 2.8074 H 0 0 0 0 0 0 -2.1422 1.0404 0.7682 H 0 0 0 0 0 0 -0.0928 0.3387 -0.4421 H 0 0 0 0 0 0 2.3221 2.4589 2.4508 H 0 0 0 0 0 0 0.2670 3.1561 3.6458 H 0 0 0 0 0 0 2.4778 3.6869 -0.0043 H 0 0 0 0 0 0 4.4002 5.1801 -0.1559 H 0 0 0 0 0 0 7.0622 1.7695 -0.0732 H 0 0 0 0 0 0 5.1077 0.2643 0.0854 H 0 0 0 0 0 0 6.3221 5.9768 -1.2684 H 0 0 0 0 0 0 6.4186 6.1868 0.4886 H 0 0 0 0 0 0 8.9086 6.0450 0.3562 H 0 0 0 0 0 0 8.8081 5.8181 -1.3740 H 0 0 0 0 0 0 7.7806 8.1174 -1.6155 H 0 0 0 0 0 0 7.8441 8.3102 0.1225 H 0 0 0 0 0 0 10.9639 6.9701 -1.8560 H 0 0 0 0 0 0 9.8444 7.8753 -2.8744 H 0 0 0 0 0 0 11.9041 9.0664 -3.2684 H 0 0 0 0 0 0 12.3936 8.9076 -1.5832 H 0 0 0 0 0 0 10.2151 10.6796 -2.7209 H 0 0 0 0 0 0 11.4413 11.1203 -1.5408 H 0 0 0 0 0 0 8.8348 10.3467 -0.8902 H 0 0 0 0 0 0 10.1791 10.1649 0.2277 H 0 0 0 0 0 0 9.7298 8.3868 -0.8173 N 0 3 0 0 0 0 10.2392 8.0544 -0.0086 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03003243 > 83.0243 > 8.02301e-05 > 1 > ZINC03003243-1075 $$$$ ZINC03003656 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.0490 1.8968 2.3658 C 0 0 0 0 0 0 -1.1646 1.1508 1.1777 C 0 0 0 0 0 0 -0.0117 0.8160 0.4406 C 0 0 0 0 0 0 1.2660 1.2325 0.8785 C 0 0 0 0 0 0 1.3733 1.9682 2.0832 C 0 0 0 0 0 0 0.2200 2.3025 2.8204 C 0 0 0 0 0 0 2.4694 0.8504 0.0829 C 0 0 0 0 0 0 2.5215 -0.2246 -0.5146 O 0 0 0 0 0 0 3.6100 1.8136 0.0250 C 0 0 0 0 0 0 3.4063 3.2130 0.0148 C 0 0 0 0 0 0 4.5006 4.0978 -0.0625 C 0 0 0 0 0 0 5.8238 3.5971 -0.1409 C 0 0 0 0 0 0 6.0217 2.2027 -0.1406 C 0 0 0 0 0 0 4.9287 1.3180 -0.0652 C 0 0 0 0 0 0 6.9509 4.3853 -0.2227 O 0 0 0 0 0 0 6.7876 5.7906 -0.3096 C 0 0 0 0 0 0 8.1854 6.4046 -0.4547 C 0 0 0 0 0 0 8.1667 7.9368 -0.5692 C 0 0 0 0 0 0 9.5835 8.5205 -0.7298 C 0 0 0 0 0 0 9.0231 10.6072 -1.9673 C 0 0 0 0 0 0 9.0911 12.1456 -1.9253 C 0 0 0 0 0 0 10.4398 12.5422 -1.7241 O 0 0 0 0 0 0 10.9730 12.0857 -0.4896 C 0 0 0 0 0 0 10.9698 10.5457 -0.4890 C 0 0 0 0 0 0 -1.9337 2.1484 2.9334 H 0 0 0 0 0 0 -2.1376 0.8289 0.8343 H 0 0 0 0 0 0 -0.1096 0.2341 -0.4661 H 0 0 0 0 0 0 2.3417 2.2718 2.4551 H 0 0 0 0 0 0 0.3082 2.8628 3.7402 H 0 0 0 0 0 0 2.4043 3.6170 0.0579 H 0 0 0 0 0 0 4.2939 5.1565 -0.0641 H 0 0 0 0 0 0 7.0243 1.8053 -0.2059 H 0 0 0 0 0 0 5.1049 0.2507 -0.0774 H 0 0 0 0 0 0 6.1728 6.0485 -1.1737 H 0 0 0 0 0 0 6.2994 6.1711 0.5891 H 0 0 0 0 0 0 8.7910 6.1019 0.4011 H 0 0 0 0 0 0 8.6655 5.9740 -1.3350 H 0 0 0 0 0 0 7.5404 8.2083 -1.4194 H 0 0 0 0 0 0 7.6880 8.3522 0.3189 H 0 0 0 0 0 0 10.1934 8.1606 0.1014 H 0 0 0 0 0 0 10.0533 8.1369 -1.6381 H 0 0 0 0 0 0 9.5638 10.2448 -2.8441 H 0 0 0 0 0 0 7.9833 10.3044 -2.0929 H 0 0 0 0 0 0 8.4543 12.5501 -1.1365 H 0 0 0 0 0 0 8.7350 12.5653 -2.8671 H 0 0 0 0 0 0 10.3961 12.4858 0.3461 H 0 0 0 0 0 0 11.9913 12.4618 -0.3821 H 0 0 0 0 0 0 11.3520 10.1829 0.4670 H 0 0 0 0 0 0 11.6532 10.1813 -1.2591 H 0 0 0 0 0 0 9.6050 10.0083 -0.7347 N 0 3 0 0 0 0 9.0350 10.3078 0.0456 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03003656 > 73.4605 > 0.000116421 > 1 > ZINC03003656-1076 $$$$ ZINC03018537 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.9151 -0.3873 -0.6576 C 0 0 0 0 0 0 2.3097 0.9445 -0.1608 C 0 0 0 0 0 0 1.1256 1.2772 -1.0953 C 0 0 0 0 0 0 1.8779 0.7365 1.3038 C 0 0 0 0 0 0 0.5175 0.6922 1.6989 C 0 0 0 0 0 0 0.1671 0.4933 3.0488 C 0 0 0 0 0 0 1.1682 0.3332 4.0238 C 0 0 0 0 0 0 2.5225 0.3711 3.6469 C 0 0 0 0 0 0 2.8720 0.5700 2.2975 C 0 0 0 0 0 0 3.3020 2.1212 -0.2413 C 0 0 0 0 0 0 2.9603 3.3534 0.3612 C 0 0 0 0 0 0 3.8338 4.4562 0.3125 C 0 0 0 0 0 0 5.0799 4.3521 -0.3512 C 0 0 0 0 0 0 5.4195 3.1294 -0.9605 C 0 0 0 0 0 0 4.5456 2.0264 -0.9099 C 0 0 0 0 0 0 5.9985 5.3746 -0.4468 O 0 0 0 0 0 0 5.6957 6.6087 0.1822 C 0 0 0 0 0 0 6.8994 7.5266 -0.0701 C 0 0 1 0 0 0 7.1709 7.4797 -1.1266 H 0 0 0 0 0 0 6.6551 8.9837 0.3597 C 0 0 0 0 0 0 8.0026 10.6108 1.6584 C 0 0 0 0 0 0 9.2684 11.4853 1.7456 C 0 0 0 0 0 0 9.1429 12.8002 0.9572 C 0 0 0 0 0 0 9.1945 12.6344 -0.5675 C 0 0 0 0 0 0 8.1752 11.6313 -1.1329 C 0 0 0 0 0 0 8.5242 10.1694 -0.7921 C 0 0 0 0 0 0 7.9879 7.0665 0.7117 O 0 0 0 0 0 0 2.1998 -1.2031 -0.5449 H 0 0 0 0 0 0 3.1835 -0.3471 -1.7134 H 0 0 0 0 0 0 3.8062 -0.6655 -0.0945 H 0 0 0 0 0 0 0.5991 2.1783 -0.7800 H 0 0 0 0 0 0 1.4713 1.4490 -2.1152 H 0 0 0 0 0 0 0.4014 0.4633 -1.1398 H 0 0 0 0 0 0 -0.2826 0.8047 0.9841 H 0 0 0 0 0 0 -0.8740 0.4589 3.3361 H 0 0 0 0 0 0 0.8971 0.1766 5.0581 H 0 0 0 0 0 0 3.2942 0.2440 4.3923 H 0 0 0 0 0 0 3.9167 0.5966 2.0232 H 0 0 0 0 0 0 2.0155 3.4506 0.8774 H 0 0 0 0 0 0 3.5157 5.3657 0.7968 H 0 0 0 0 0 0 6.3640 3.0310 -1.4752 H 0 0 0 0 0 0 4.8560 1.1134 -1.3940 H 0 0 0 0 0 0 4.7993 7.0379 -0.2693 H 0 0 0 0 0 0 5.5153 6.4811 1.2515 H 0 0 0 0 0 0 5.9915 9.5050 -0.3327 H 0 0 0 0 0 0 6.1457 8.9730 1.3256 H 0 0 0 0 0 0 7.1154 11.2470 1.6630 H 0 0 0 0 0 0 7.9378 10.0023 2.5625 H 0 0 0 0 0 0 10.1679 10.9342 1.4670 H 0 0 0 0 0 0 9.4122 11.7557 2.7935 H 0 0 0 0 0 0 9.9535 13.4683 1.2552 H 0 0 0 0 0 0 8.2256 13.3190 1.2412 H 0 0 0 0 0 0 10.2036 12.3514 -0.8729 H 0 0 0 0 0 0 9.0205 13.6107 -1.0243 H 0 0 0 0 0 0 8.1956 11.7350 -2.2195 H 0 0 0 0 0 0 7.1570 11.8885 -0.8375 H 0 0 0 0 0 0 9.6082 10.0444 -0.7693 H 0 0 0 0 0 0 8.1907 9.5244 -1.6060 H 0 0 0 0 0 0 8.0173 6.1158 0.6174 H 0 0 0 0 0 0 7.9594 9.6798 0.4972 N 0 3 0 0 0 0 8.5358 8.8790 0.7578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 60 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 60 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 26 60 1 0 0 0 27 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03018537 > 18_R_27_17_20_19 > 45.8594 > 7.96362e-05 > 1 > 18_R_27_17_20_19 > 18_R_27_17_20_19 > ZINC03018537-1077 $$$$ ZINC03022414 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.8767 6.8500 10.7634 C 0 0 0 0 0 0 -4.1797 6.5129 10.3536 C 0 0 0 0 0 0 -4.4125 6.0727 9.0361 C 0 0 0 0 0 0 -3.3462 5.9627 8.1138 C 0 0 0 0 0 0 -2.0378 6.3064 8.5368 C 0 0 0 0 0 0 -1.8070 6.7472 9.8550 C 0 0 0 0 0 0 -3.6336 5.4947 6.7283 C 0 0 0 0 0 0 -4.7630 5.2204 6.3225 O 0 0 0 0 0 0 -2.4425 5.3418 5.7710 C 0 0 0 0 0 0 -2.8416 4.9026 4.3414 C 0 0 0 0 0 0 -1.6860 4.5995 3.3493 C 0 0 1 0 0 0 -1.0389 3.8544 3.8072 H 0 0 0 0 0 0 -2.2936 3.9575 2.0598 C 0 0 0 0 0 0 -0.2548 2.8702 1.0908 C 0 0 0 0 0 0 -0.5584 1.4254 0.6481 C 0 0 0 0 0 0 -0.1922 1.1656 -0.8226 C 0 0 0 0 0 0 -1.1137 1.8559 -1.8369 C 0 0 0 0 0 0 -1.2702 3.3719 -1.6276 C 0 0 0 0 0 0 -2.1266 3.7204 -0.3946 C 0 0 0 0 0 0 -0.8224 5.8470 3.0423 C 0 0 0 0 0 0 -0.9233 6.3544 1.9237 O 0 0 0 0 0 0 0.1225 6.3573 4.0736 C 0 0 0 0 0 0 0.6894 5.5195 5.0660 C 0 0 0 0 0 0 1.5879 6.0456 6.0150 C 0 0 0 0 0 0 1.9424 7.4063 5.9732 C 0 0 0 0 0 0 1.4054 8.2408 4.9763 C 0 0 0 0 0 0 0.5064 7.7170 4.0274 C 0 0 0 0 0 0 -2.6992 7.1891 11.7743 H 0 0 0 0 0 0 -5.0025 6.5932 11.0501 H 0 0 0 0 0 0 -5.4208 5.8190 8.7371 H 0 0 0 0 0 0 -1.1914 6.2450 7.8693 H 0 0 0 0 0 0 -0.8078 7.0101 10.1724 H 0 0 0 0 0 0 -1.7583 4.6170 6.2116 H 0 0 0 0 0 0 -1.9315 6.3037 5.7407 H 0 0 0 0 0 0 -3.4940 5.6684 3.9159 H 0 0 0 0 0 0 -3.4621 4.0083 4.4263 H 0 0 0 0 0 0 -3.1462 4.5697 1.7571 H 0 0 0 0 0 0 -2.7052 2.9742 2.2938 H 0 0 0 0 0 0 0.6249 3.2390 0.5603 H 0 0 0 0 0 0 0.0437 2.8645 2.1390 H 0 0 0 0 0 0 -1.5900 1.1391 0.8582 H 0 0 0 0 0 0 0.0554 0.7541 1.2518 H 0 0 0 0 0 0 -0.2208 0.0903 -1.0100 H 0 0 0 0 0 0 0.8428 1.4603 -1.0061 H 0 0 0 0 0 0 -0.7149 1.6773 -2.8375 H 0 0 0 0 0 0 -2.0942 1.3761 -1.8303 H 0 0 0 0 0 0 -0.3039 3.8784 -1.6149 H 0 0 0 0 0 0 -1.7845 3.7618 -2.5083 H 0 0 0 0 0 0 -2.6115 4.6825 -0.5716 H 0 0 0 0 0 0 -2.9367 2.9953 -0.2939 H 0 0 0 0 0 0 0.4546 4.4684 5.1281 H 0 0 0 0 0 0 2.0137 5.4062 6.7761 H 0 0 0 0 0 0 2.6337 7.8098 6.7005 H 0 0 0 0 0 0 1.6857 9.2847 4.9392 H 0 0 0 0 0 0 0.1058 8.3750 3.2675 H 0 0 0 0 0 0 -1.3742 3.8354 0.8873 N 0 3 0 0 0 0 -0.9370 4.7533 0.8315 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03022414 > 11_S_20_13_10_12 > 78.6669 > 5.81815e-05 > 1 > 11_S_20_13_10_12 > 11_S_20_13_10_12 > ZINC03022414-1078 $$$$ ZINC03029200 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.9675 5.8666 1.0651 C 0 0 0 0 0 0 0.1464 5.0485 0.8155 C 0 0 0 0 0 0 -0.0345 3.7213 0.3816 C 0 0 0 0 0 0 -1.3353 3.1802 0.1826 C 0 0 0 0 0 0 -2.4471 4.0231 0.4485 C 0 0 0 0 0 0 -2.2621 5.3523 0.8832 C 0 0 0 0 0 0 -3.7565 3.5445 0.2853 C 0 0 0 0 0 0 -3.9851 2.2303 -0.1523 C 0 0 0 0 0 0 -5.3180 1.7969 -0.3140 C 0 0 0 0 0 0 -5.5923 0.4958 -0.7666 C 0 0 0 0 0 0 -4.5303 -0.3735 -1.0631 C 0 0 0 0 0 0 -3.1994 0.0560 -0.9015 C 0 0 0 0 0 0 -2.8942 1.3635 -0.4328 C 0 0 0 0 0 0 -1.5540 1.8365 -0.2557 C 0 0 0 0 0 0 -0.3818 0.9733 -0.5361 C 0 0 0 0 0 0 -0.2299 -0.1837 0.0045 N 0 0 0 0 0 0 0.8826 -0.8864 -0.3114 N 0 0 0 0 0 0 1.1229 -2.1228 0.1522 C 0 0 0 0 0 0 0.3471 -2.7373 0.8801 O 0 0 0 0 0 0 2.4400 -2.7844 -0.2643 C 0 0 0 0 0 0 2.5545 -4.2287 0.2813 C 0 0 0 0 0 0 4.2357 -5.0745 -1.3510 C 0 0 0 0 0 0 5.6142 -5.7481 -1.4940 C 0 0 0 0 0 0 5.6203 -6.9543 -0.7448 O 0 0 0 0 0 0 5.4217 -6.7439 0.6456 C 0 0 0 0 0 0 4.0352 -6.1086 0.8558 C 0 0 0 0 0 0 -0.8311 6.8853 1.3996 H 0 0 0 0 0 0 1.1428 5.4406 0.9610 H 0 0 0 0 0 0 0.8572 3.1379 0.2162 H 0 0 0 0 0 0 -3.1147 5.9861 1.0819 H 0 0 0 0 0 0 -4.5950 4.1940 0.4932 H 0 0 0 0 0 0 -6.1402 2.4629 -0.0941 H 0 0 0 0 0 0 -6.6148 0.1677 -0.8889 H 0 0 0 0 0 0 -4.7360 -1.3743 -1.4145 H 0 0 0 0 0 0 -2.4268 -0.6542 -1.1489 H 0 0 0 0 0 0 0.3771 1.3686 -1.2129 H 0 0 0 0 0 0 1.5318 -0.4177 -0.9246 H 0 0 0 0 0 0 2.4909 -2.7736 -1.3530 H 0 0 0 0 0 0 3.2567 -2.1679 0.1120 H 0 0 0 0 0 0 2.3505 -4.2145 1.3548 H 0 0 0 0 0 0 1.7803 -4.8586 -0.1630 H 0 0 0 0 0 0 3.4744 -5.7045 -1.8160 H 0 0 0 0 0 0 4.2447 -4.1332 -1.9010 H 0 0 0 0 0 0 6.4155 -5.0882 -1.1567 H 0 0 0 0 0 0 5.8141 -5.9805 -2.5408 H 0 0 0 0 0 0 6.2144 -6.1140 1.0532 H 0 0 0 0 0 0 5.4803 -7.7030 1.1619 H 0 0 0 0 0 0 3.8813 -5.9163 1.9194 H 0 0 0 0 0 0 3.2622 -6.8177 0.5515 H 0 0 0 0 0 0 3.8929 -4.8477 0.0795 N 0 3 0 0 0 0 4.5732 -4.2029 0.4597 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03029200 > 64.2613 > 0.000119218 > 1 > ZINC03029200-1079 $$$$ ZINC03035119 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2251 -4.3984 -0.1685 C 0 0 0 0 0 0 0.1376 -2.8999 0.0350 C 0 0 0 0 0 0 0.3716 -2.3439 1.3101 C 0 0 0 0 0 0 0.2875 -0.9507 1.5000 C 0 0 0 0 0 0 -0.0271 -0.1102 0.4140 C 0 0 0 0 0 0 -0.2696 -0.6631 -0.8589 C 0 0 0 0 0 0 -0.1854 -2.0564 -1.0484 C 0 0 0 0 0 0 -0.1483 1.6375 0.6554 S 0 0 0 0 0 0 1.4859 2.2309 0.3269 C 0 0 0 0 0 0 1.7443 3.6026 0.4020 C 0 0 0 0 0 0 3.0493 4.0641 0.1330 C 0 0 0 0 0 0 4.0509 3.1086 -0.2017 C 0 0 0 0 0 0 5.3978 3.4621 -0.4789 C 0 0 0 0 0 0 6.3498 2.4765 -0.7978 C 0 0 0 0 0 0 5.9731 1.1247 -0.8418 C 0 0 0 0 0 0 4.6427 0.7677 -0.5634 C 0 0 0 0 0 0 3.6728 1.7359 -0.2432 C 0 0 0 0 0 0 2.4203 1.3225 0.0210 N 0 0 0 0 0 0 3.3007 5.5412 0.1986 C 0 0 0 0 0 0 3.9509 6.1548 -0.6445 O 0 0 0 0 0 0 2.7558 6.1583 1.2545 N 0 0 0 0 0 0 2.9314 7.5771 1.5435 C 0 0 0 0 0 0 2.1885 8.4717 0.5204 C 0 0 0 0 0 0 3.7717 10.3647 0.3004 C 0 0 0 0 0 0 1.3574 10.7558 0.1214 C 0 0 0 0 0 0 -0.7484 -4.8588 0.0017 H 0 0 0 0 0 0 0.5447 -4.6362 -1.1835 H 0 0 0 0 0 0 0.9416 -4.8449 0.5216 H 0 0 0 0 0 0 0.6153 -2.9822 2.1471 H 0 0 0 0 0 0 0.4683 -0.5281 2.4768 H 0 0 0 0 0 0 -0.5157 -0.0200 -1.6904 H 0 0 0 0 0 0 -0.3704 -2.4731 -2.0279 H 0 0 0 0 0 0 0.9288 4.2716 0.6308 H 0 0 0 0 0 0 5.7340 4.4870 -0.4599 H 0 0 0 0 0 0 7.3730 2.7564 -1.0128 H 0 0 0 0 0 0 6.7002 0.3630 -1.0877 H 0 0 0 0 0 0 4.3460 -0.2703 -0.5938 H 0 0 0 0 0 0 2.2781 5.5619 1.9174 H 0 0 0 0 0 0 2.5683 7.7675 2.5543 H 0 0 0 0 0 0 4.0029 7.7839 1.5538 H 0 0 0 0 0 0 2.4612 8.2231 -0.5071 H 0 0 0 0 0 0 1.1212 8.2575 0.6041 H 0 0 0 0 0 0 3.9176 10.1956 -0.7685 H 0 0 0 0 0 0 3.9157 11.4296 0.4912 H 0 0 0 0 0 0 4.5646 9.8376 0.8315 H 0 0 0 0 0 0 0.3734 10.4919 0.5129 H 0 0 0 0 0 0 1.5151 11.8150 0.3324 H 0 0 0 0 0 0 1.3334 10.6294 -0.9629 H 0 0 0 0 0 0 2.4213 9.9246 0.7369 N 0 3 0 0 0 0 2.3628 10.0888 1.7332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 49 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 49 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03035119 > -20.6133 > 0.000114172 > 1 > ZINC03035119-1080 $$$$ ZINC03038162 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.3884 1.9196 3.8040 C 0 0 0 0 0 0 0.9243 1.9035 2.3631 C 0 0 0 0 0 0 0.3008 1.5158 0.0054 C 0 0 0 0 0 0 -0.8601 1.4896 -1.0042 C 0 0 0 0 0 0 -1.5790 2.7633 -1.0365 N 0 0 0 0 0 0 -1.9800 3.2908 0.2687 C 0 0 0 0 0 0 -0.8060 3.3125 1.2610 C 0 0 0 0 0 0 -2.0140 3.3136 -2.1979 C 0 0 0 0 0 0 -2.4359 2.4962 -3.2709 C 0 0 0 0 0 0 -2.8897 3.0668 -4.4750 C 0 0 0 0 0 0 -2.9183 4.4724 -4.6378 C 0 0 0 0 0 0 -2.5094 5.2867 -3.5647 C 0 0 0 0 0 0 -2.0574 4.7165 -2.3598 C 0 0 0 0 0 0 -3.3802 5.0992 -5.7984 N 0 0 0 0 0 0 -3.0390 4.6573 -6.9413 C 0 0 0 0 0 0 -3.4971 5.2217 -8.2375 C 0 0 0 0 0 0 -4.2264 6.4416 -8.2313 C 0 0 0 0 0 0 -4.6238 6.9980 -9.4549 C 0 0 0 0 0 0 -4.3234 6.3930 -10.6533 C 0 0 0 0 0 0 -3.6130 5.1874 -10.7065 C 0 0 0 0 0 0 -3.2051 4.5869 -9.4893 C 0 0 0 0 0 0 -2.4842 3.3060 -9.5677 N 0 3 0 0 0 0 -1.5086 3.2523 -10.3063 O 0 0 0 0 0 0 -2.9055 2.3610 -8.9086 O 0 5 0 0 0 0 -4.8152 7.1360 -11.6757 O 0 0 0 0 0 0 -5.4436 8.2424 -11.0794 C 0 0 0 0 0 0 -5.3133 8.1433 -9.6836 O 0 0 0 0 0 0 1.2049 1.7721 4.5131 H 0 0 0 0 0 0 -0.0829 2.8670 4.0664 H 0 0 0 0 0 0 -0.3336 1.1207 3.9786 H 0 0 0 0 0 0 1.4835 0.9753 2.2298 H 0 0 0 0 0 0 1.6411 2.7136 2.2141 H 0 0 0 0 0 0 0.7363 0.5174 0.0742 H 0 0 0 0 0 0 1.0885 2.1774 -0.3608 H 0 0 0 0 0 0 -0.4574 1.2534 -1.9914 H 0 0 0 0 0 0 -1.5651 0.6927 -0.7602 H 0 0 0 0 0 0 -2.4109 4.2896 0.1883 H 0 0 0 0 0 0 -2.7844 2.6620 0.6549 H 0 0 0 0 0 0 -0.0754 4.0617 0.9494 H 0 0 0 0 0 0 -1.1788 3.6249 2.2366 H 0 0 0 0 0 0 -2.4445 1.4205 -3.1829 H 0 0 0 0 0 0 -3.2302 2.4122 -5.2648 H 0 0 0 0 0 0 -2.5389 6.3620 -3.6683 H 0 0 0 0 0 0 -1.7327 5.3813 -1.5748 H 0 0 0 0 0 0 -2.3456 3.8147 -7.0009 H 0 0 0 0 0 0 -4.4695 6.9494 -7.3086 H 0 0 0 0 0 0 -3.3898 4.7223 -11.6559 H 0 0 0 0 0 0 -4.9742 9.1635 -11.4280 H 0 0 0 0 0 0 -6.5005 8.2542 -11.3498 H 0 0 0 0 0 0 -0.1541 1.9785 1.3423 N 0 3 0 0 0 0 -0.8781 1.3292 1.6144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 50 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 3 22 1 24 -1 50 1 M END > ZINC03038162 > 54.6307 > 8.40489e-05 > 1 > ZINC03038162-1081 $$$$ ZINC03040047 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 1.6788 3.2715 2.4233 C 0 0 0 0 0 0 1.0951 4.3761 1.5495 C 0 0 0 0 0 0 -0.2443 4.4613 1.4234 C 0 0 0 0 0 0 -0.8972 5.5085 0.6131 C 0 0 0 0 0 0 -2.1176 5.5953 0.5160 O 0 0 0 0 0 0 -0.0545 6.3852 -0.0153 O 0 0 0 0 0 0 1.3176 6.3044 0.0918 C 0 0 0 0 0 0 1.9282 5.3562 0.8507 C 0 0 0 0 0 0 3.3882 5.2625 0.9401 C 0 0 0 0 0 0 4.0506 4.2415 0.7589 O 0 0 0 0 0 0 3.9809 6.4126 1.3020 N 0 0 0 0 0 0 5.4255 6.5949 1.4033 C 0 0 0 0 0 0 6.0112 5.8890 2.6444 C 0 0 0 0 0 0 7.5509 5.8478 2.6300 C 0 0 0 0 0 0 9.5951 5.5317 3.9819 C 0 0 0 0 0 0 9.9869 5.4977 5.4472 C 0 0 0 0 0 0 9.5692 6.5341 6.3115 C 0 0 0 0 0 0 9.9128 6.4968 7.6764 C 0 0 0 0 0 0 10.6771 5.4286 8.1822 C 0 0 0 0 0 0 11.1047 4.3997 7.3225 C 0 0 0 0 0 0 10.7636 4.4340 5.9570 C 0 0 0 0 0 0 7.9081 3.7012 3.9777 C 0 0 0 0 0 0 6.7138 3.4203 4.9077 C 0 0 0 0 0 0 7.8267 2.9140 2.6528 C 0 0 0 0 0 0 1.9831 7.3732 -0.7648 C 0 0 0 0 0 0 2.2038 2.5400 1.8074 H 0 0 0 0 0 0 2.3819 3.6787 3.1501 H 0 0 0 0 0 0 0.9037 2.7406 2.9777 H 0 0 0 0 0 0 -0.8970 3.7593 1.9214 H 0 0 0 0 0 0 3.3810 7.2156 1.4305 H 0 0 0 0 0 0 5.8867 6.2088 0.4912 H 0 0 0 0 0 0 5.6437 7.6634 1.4307 H 0 0 0 0 0 0 5.6475 6.3800 3.5483 H 0 0 0 0 0 0 5.6235 4.8742 2.6697 H 0 0 0 0 0 0 7.9137 5.3908 1.7080 H 0 0 0 0 0 0 7.8904 6.8843 2.5936 H 0 0 0 0 0 0 10.2286 4.8682 3.3896 H 0 0 0 0 0 0 9.8002 6.5425 3.6250 H 0 0 0 0 0 0 8.9940 7.3728 5.9448 H 0 0 0 0 0 0 9.5995 7.2911 8.3406 H 0 0 0 0 0 0 10.9454 5.4036 9.2299 H 0 0 0 0 0 0 11.7018 3.5873 7.7145 H 0 0 0 0 0 0 11.1113 3.6371 5.3138 H 0 0 0 0 0 0 8.7584 3.2723 4.5089 H 0 0 0 0 0 0 5.7555 3.7309 4.4956 H 0 0 0 0 0 0 6.6313 2.3509 5.1099 H 0 0 0 0 0 0 6.8358 3.9115 5.8744 H 0 0 0 0 0 0 8.7077 3.0744 2.0301 H 0 0 0 0 0 0 7.7750 1.8418 2.8497 H 0 0 0 0 0 0 6.9447 3.1583 2.0602 H 0 0 0 0 0 0 1.2744 7.7678 -1.4946 H 0 0 0 0 0 0 2.3253 8.2075 -0.1532 H 0 0 0 0 0 0 2.8288 6.9677 -1.3215 H 0 0 0 0 0 0 8.1589 5.1750 3.8197 N 0 3 2 0 0 0 7.7345 5.6023 4.6315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 54 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 44 1 0 0 0 22 54 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03040047 > 54_R_22_15_14_55 > 64.1878 > 9.46908e-05 > 1 > 54_R_22_15_14_55 > 54_R_22_15_14_55 > ZINC03040047-1082 $$$$ ZINC03041132 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.0008 1.2057 2.1299 C 0 0 0 0 0 0 0.7540 1.3714 -0.3222 C 0 0 0 0 0 0 -0.2506 1.4134 -1.4881 C 0 0 0 0 0 0 -1.2444 2.4656 -1.2909 N 0 0 0 0 0 0 -1.9299 2.4392 -0.0006 C 0 0 0 0 0 0 -0.9219 2.4144 1.1615 C 0 0 0 0 0 0 -1.7027 3.2043 -2.3333 C 0 0 0 0 0 0 -1.8179 4.6061 -2.2979 C 0 0 0 0 0 0 -2.3185 5.2034 -3.4738 C 0 0 0 0 0 0 -2.6395 4.4540 -4.5420 N 0 0 0 0 0 0 -2.4859 3.1369 -4.4821 C 0 0 0 0 0 0 -2.0227 2.4887 -3.4145 N 0 0 0 0 0 0 -2.8446 2.3396 -5.6789 C 0 0 0 0 0 0 -2.7199 0.9282 -5.6757 C 0 0 0 0 0 0 -3.0607 0.1710 -6.8145 C 0 0 0 0 0 0 -3.5314 0.8151 -7.9735 C 0 0 0 0 0 0 -3.6617 2.2158 -7.9929 C 0 0 0 0 0 0 -3.3210 2.9720 -6.8538 C 0 0 0 0 0 0 -2.5203 6.6552 -3.6699 C 0 0 0 0 0 0 -3.3272 7.4160 -2.7946 C 0 0 0 0 0 0 -3.5095 8.7998 -2.9907 C 0 0 0 0 0 0 -2.8882 9.4556 -4.0810 C 0 0 0 0 0 0 -2.0932 8.6974 -4.9609 C 0 0 0 0 0 0 -1.9139 7.3151 -4.7603 C 0 0 0 0 0 0 -3.0076 10.8003 -4.3509 O 0 0 0 0 0 0 -3.8228 11.5883 -3.4956 C 0 0 0 0 0 0 -1.3832 5.3976 -1.1522 C 0 0 0 0 0 0 -1.0378 6.0079 -0.2323 N 0 0 0 0 0 0 1.6246 2.0979 2.2112 H 0 0 0 0 0 0 0.4635 1.0839 3.0719 H 0 0 0 0 0 0 1.6595 0.3432 2.0152 H 0 0 0 0 0 0 1.4144 0.5104 -0.4408 H 0 0 0 0 0 0 1.3884 2.2598 -0.3565 H 0 0 0 0 0 0 0.2841 1.5757 -2.4271 H 0 0 0 0 0 0 -0.7676 0.4582 -1.5951 H 0 0 0 0 0 0 -2.6045 3.2907 0.1046 H 0 0 0 0 0 0 -2.5682 1.5544 0.0300 H 0 0 0 0 0 0 -0.3956 3.3703 1.2132 H 0 0 0 0 0 0 -1.4570 2.3012 2.1061 H 0 0 0 0 0 0 -2.3624 0.4154 -4.7955 H 0 0 0 0 0 0 -2.9624 -0.9051 -6.8003 H 0 0 0 0 0 0 -3.7938 0.2358 -8.8477 H 0 0 0 0 0 0 -4.0243 2.7122 -8.8821 H 0 0 0 0 0 0 -3.4294 4.0468 -6.8890 H 0 0 0 0 0 0 -3.8169 6.9348 -1.9612 H 0 0 0 0 0 0 -4.1329 9.3369 -2.2921 H 0 0 0 0 0 0 -1.6203 9.1844 -5.8017 H 0 0 0 0 0 0 -1.3083 6.7503 -5.4543 H 0 0 0 0 0 0 -4.8572 11.2420 -3.5000 H 0 0 0 0 0 0 -3.4447 11.5879 -2.4725 H 0 0 0 0 0 0 -3.8201 12.6202 -3.8468 H 0 0 0 0 0 0 0.0589 1.3107 0.9906 N 0 3 0 0 0 0 -0.4852 0.4593 0.9733 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 52 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 3 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03041132 > -38.1298 > 6.77971e-05 > 1 > ZINC03041132-1083 $$$$ ZINC03045021 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -10.6653 -2.1796 -0.2861 C 0 0 0 0 0 0 -9.2102 -1.8254 0.0251 C 0 0 0 0 0 0 -8.8799 -0.6375 -0.6792 O 0 0 0 0 0 0 -7.6194 -0.1066 -0.5176 C 0 0 0 0 0 0 -7.3514 1.1095 -1.1730 C 0 0 0 0 0 0 -6.0900 1.7254 -1.0621 C 0 0 0 0 0 0 -5.0579 1.1400 -0.2958 C 0 0 0 0 0 0 -5.3307 -0.0816 0.3600 C 0 0 0 0 0 0 -6.5929 -0.7005 0.2558 C 0 0 0 0 0 0 -3.7297 1.7804 -0.1944 C 0 0 0 0 0 0 -2.5394 1.0350 -0.1745 C 0 0 0 0 0 0 -1.2998 1.7056 -0.0953 C 0 0 0 0 0 0 -1.3001 3.1264 -0.0235 C 0 0 0 0 0 0 -0.1137 3.9004 0.0776 C 0 0 0 0 0 0 -0.1742 5.3041 0.1515 C 0 0 0 0 0 0 -1.4181 5.9546 0.1282 C 0 0 0 0 0 0 -2.5955 5.1930 0.0325 C 0 0 0 0 0 0 -2.5586 3.7883 -0.0435 C 0 0 0 0 0 0 -3.7236 3.1213 -0.1263 N 0 0 0 0 0 0 -0.0455 0.8823 -0.1150 C 0 0 0 0 0 0 0.9379 1.1647 -0.7959 O 0 0 0 0 0 0 -0.0673 -0.1992 0.6741 N 0 0 0 0 0 0 1.0787 -1.0815 0.8653 C 0 0 0 0 0 0 1.4018 -1.8992 -0.4104 C 0 0 0 0 0 0 2.6516 -3.8502 -1.2470 C 0 0 0 0 0 0 3.8782 -1.9224 -0.3571 C 0 0 0 0 0 0 -11.3361 -1.3776 0.0230 H 0 0 0 0 0 0 -10.8080 -2.3408 -1.3548 H 0 0 0 0 0 0 -10.9676 -3.0885 0.2341 H 0 0 0 0 0 0 -8.5594 -2.6446 -0.2840 H 0 0 0 0 0 0 -9.0905 -1.6777 1.0996 H 0 0 0 0 0 0 -8.1256 1.5774 -1.7639 H 0 0 0 0 0 0 -5.9102 2.6618 -1.5708 H 0 0 0 0 0 0 -4.5693 -0.5451 0.9672 H 0 0 0 0 0 0 -6.7523 -1.6289 0.7819 H 0 0 0 0 0 0 -2.5933 -0.0381 -0.2756 H 0 0 0 0 0 0 0.8641 3.4456 0.0964 H 0 0 0 0 0 0 0.7354 5.8861 0.2232 H 0 0 0 0 0 0 -1.4715 7.0332 0.1833 H 0 0 0 0 0 0 -3.5553 5.6866 0.0160 H 0 0 0 0 0 0 -0.8996 -0.3176 1.2360 H 0 0 0 0 0 0 1.9248 -0.4635 1.1705 H 0 0 0 0 0 0 0.8627 -1.7468 1.7024 H 0 0 0 0 0 0 0.5470 -2.5464 -0.6160 H 0 0 0 0 0 0 1.5056 -1.2587 -1.2883 H 0 0 0 0 0 0 2.6616 -3.4859 -2.2763 H 0 0 0 0 0 0 3.5346 -4.4757 -1.1038 H 0 0 0 0 0 0 1.7779 -4.4928 -1.1256 H 0 0 0 0 0 0 3.9246 -1.1625 0.4232 H 0 0 0 0 0 0 4.7589 -2.5556 -0.2361 H 0 0 0 0 0 0 3.9631 -1.4153 -1.3204 H 0 0 0 0 0 0 2.6310 -2.7263 -0.2785 N 0 3 0 0 0 0 2.6073 -3.1488 0.6402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 52 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 52 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03045021 > -11.3712 > 0.000114091 > 1 > ZINC03045021-1084 $$$$ ZINC03050746 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.5605 3.5163 0.6503 C 0 0 0 0 0 0 0.6487 2.6482 1.0265 C 0 0 0 0 0 0 1.3884 2.1369 -0.2208 C 0 0 0 0 0 0 2.6248 1.3032 0.1587 C 0 0 0 0 0 0 2.8697 2.5579 2.2646 C 0 0 0 0 0 0 1.6351 3.4118 1.9254 C 0 0 0 0 0 0 4.8265 1.3567 1.2837 C 0 0 0 0 0 0 5.9769 2.2428 1.8223 C 0 0 0 0 0 0 6.5834 3.2443 0.8131 C 0 0 0 0 0 0 6.0115 4.5850 0.9102 N 0 0 0 0 0 0 4.9281 5.0392 0.2739 C 0 0 0 0 0 0 4.2026 4.2714 -0.3601 O 0 0 0 0 0 0 4.6290 6.4784 0.3731 C 0 0 0 0 0 0 3.7295 7.2178 -0.3543 C 0 0 0 0 0 0 3.6888 8.5433 0.0298 O 0 0 0 0 0 0 4.6011 8.6837 1.0610 C 0 0 0 0 0 0 5.1841 7.4190 1.2856 C 0 0 0 0 0 0 6.1082 7.2511 2.2427 N 0 0 0 0 0 0 6.4361 8.3649 2.9568 C 0 0 0 0 0 0 7.4067 8.2593 3.9755 C 0 0 0 0 0 0 7.7841 9.3750 4.7445 C 0 0 0 0 0 0 7.1886 10.6236 4.5017 C 0 0 0 0 0 0 6.2190 10.7500 3.4910 C 0 0 0 0 0 0 5.8274 9.6437 2.7088 C 0 0 0 0 0 0 4.8875 9.8200 1.7468 N 0 0 0 0 0 0 -1.2709 2.9613 0.0357 H 0 0 0 0 0 0 -1.0979 3.8538 1.5378 H 0 0 0 0 0 0 -0.2633 4.4032 0.0889 H 0 0 0 0 0 0 0.2730 1.7861 1.5816 H 0 0 0 0 0 0 0.7139 1.5342 -0.8321 H 0 0 0 0 0 0 1.6899 2.9792 -0.8469 H 0 0 0 0 0 0 2.3182 0.3853 0.6637 H 0 0 0 0 0 0 3.1400 1.0040 -0.7558 H 0 0 0 0 0 0 3.5483 3.1632 2.8651 H 0 0 0 0 0 0 2.5774 1.7067 2.8823 H 0 0 0 0 0 0 1.9476 4.3350 1.4335 H 0 0 0 0 0 0 1.1368 3.7169 2.8476 H 0 0 0 0 0 0 4.6373 0.5391 1.9818 H 0 0 0 0 0 0 5.1674 0.8861 0.3596 H 0 0 0 0 0 0 5.7206 2.7382 2.7589 H 0 0 0 0 0 0 6.7808 1.5569 2.0969 H 0 0 0 0 0 0 7.6487 3.3540 1.0242 H 0 0 0 0 0 0 6.5269 2.8687 -0.2110 H 0 0 0 0 0 0 6.5368 5.2909 1.4211 H 0 0 0 0 0 0 3.0545 6.9683 -1.1602 H 0 0 0 0 0 0 7.8734 7.3056 4.1714 H 0 0 0 0 0 0 8.5310 9.2736 5.5194 H 0 0 0 0 0 0 7.4740 11.4861 5.0878 H 0 0 0 0 0 0 5.7659 11.7141 3.3092 H 0 0 0 0 0 0 3.5491 2.0761 1.0304 N 0 3 0 0 0 0 3.7901 2.9070 0.4820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 50 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03050746 > 55.0255 > 0.000106451 > 1 > ZINC03050746-1085 $$$$ ZINC03050749 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.0968 4.0909 4.9463 C 0 0 0 0 0 0 -1.2902 2.5690 5.0019 C 0 0 1 0 0 0 -1.7903 2.3450 5.9464 H 0 0 0 0 0 0 -2.1945 2.0787 3.8593 C 0 0 0 0 0 0 -2.3523 0.5543 3.9220 C 0 0 0 0 0 0 -0.9833 -0.1456 3.9224 C 0 0 0 0 0 0 0.0612 1.8236 4.9774 C 0 0 0 0 0 0 1.1398 -0.4225 5.1572 C 0 0 0 0 0 0 1.8974 -0.2296 6.4945 C 0 0 0 0 0 0 1.2240 -0.8380 7.7455 C 0 0 0 0 0 0 0.3926 0.1149 8.4769 N 0 0 0 0 0 0 -0.9044 0.3624 8.2731 C 0 0 0 0 0 0 -1.4910 -0.1157 7.3008 O 0 0 0 0 0 0 -1.5937 1.2371 9.2370 C 0 0 0 0 0 0 -2.9425 1.4264 9.4096 C 0 0 0 0 0 0 -3.2332 2.3563 10.3879 O 0 0 0 0 0 0 -2.0195 2.8054 10.8787 C 0 0 0 0 0 0 -1.0017 2.1282 10.1752 C 0 0 0 0 0 0 0.2906 2.3727 10.4359 N 0 0 0 0 0 0 0.5383 3.2938 11.4096 C 0 0 0 0 0 0 1.8773 3.5937 11.7384 C 0 0 0 0 0 0 2.1925 4.5359 12.7342 C 0 0 0 0 0 0 1.1609 5.1972 13.4206 C 0 0 0 0 0 0 -0.1804 4.9126 13.1079 C 0 0 0 0 0 0 -0.5170 3.9710 12.1133 C 0 0 0 0 0 0 -1.8264 3.7340 11.8503 N 0 0 0 0 0 0 -0.6047 4.4034 4.0241 H 0 0 0 0 0 0 -0.4929 4.4477 5.7819 H 0 0 0 0 0 0 -2.0547 4.6111 4.9978 H 0 0 0 0 0 0 -3.1754 2.5539 3.9221 H 0 0 0 0 0 0 -1.7758 2.3690 2.8938 H 0 0 0 0 0 0 -2.9483 0.2087 3.0754 H 0 0 0 0 0 0 -2.9121 0.2783 4.8179 H 0 0 0 0 0 0 -0.4793 0.0148 2.9673 H 0 0 0 0 0 0 -1.1385 -1.2215 4.0211 H 0 0 0 0 0 0 0.6231 2.0875 4.0794 H 0 0 0 0 0 0 0.6526 2.1611 5.8281 H 0 0 0 0 0 0 0.9281 -1.4870 5.0404 H 0 0 0 0 0 0 1.7949 -0.1557 4.3258 H 0 0 0 0 0 0 2.8517 -0.7466 6.3758 H 0 0 0 0 0 0 2.1801 0.8085 6.6692 H 0 0 0 0 0 0 0.6617 -1.7416 7.5004 H 0 0 0 0 0 0 2.0011 -1.1587 8.4417 H 0 0 0 0 0 0 0.7952 0.5701 9.2927 H 0 0 0 0 0 0 -3.8119 0.9952 8.9345 H 0 0 0 0 0 0 2.6798 3.0913 11.2194 H 0 0 0 0 0 0 3.2248 4.7503 12.9726 H 0 0 0 0 0 0 1.3948 5.9218 14.1881 H 0 0 0 0 0 0 -0.9687 5.4245 13.6411 H 0 0 0 0 0 0 -0.1277 0.3473 5.0345 N 0 3 2 0 0 0 -0.6656 0.1538 5.8840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 50 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03050749 > 2_S_7_4_1_3 > 50_S_7_8_6_51 > 54.1449 > 0.000119586 > 1 > 2_S_7_4_1_3 > 50_S_7_8_6_51 > 2_S_7_4_1_3 > 50_S_7_8_6_51 > ZINC03050749-1086 $$$$ ZINC03050751 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.5886 -3.5233 1.7158 C 0 0 0 0 0 0 4.0768 -3.2980 0.2778 C 0 0 2 0 0 0 3.2716 -2.7899 -0.2568 H 0 0 0 0 0 0 4.3503 -4.6324 -0.4349 C 0 0 0 0 0 0 4.8595 -4.3806 -1.8596 C 0 0 0 0 0 0 6.0913 -3.4603 -1.8539 C 0 0 0 0 0 0 5.3309 -2.3989 0.2382 C 0 0 0 0 0 0 6.9217 -1.2058 -1.2739 C 0 0 0 0 0 0 6.5603 0.2566 -0.9130 C 0 0 0 0 0 0 5.6199 0.9830 -1.9013 C 0 0 0 0 0 0 4.2109 0.9054 -1.5233 N 0 0 0 0 0 0 3.3430 -0.0487 -1.8721 C 0 0 0 0 0 0 3.7263 -1.0675 -2.4490 O 0 0 0 0 0 0 1.9261 0.1554 -1.5253 C 0 0 0 0 0 0 0.8244 -0.5174 -1.9925 C 0 0 0 0 0 0 -0.3533 -0.0838 -1.4172 O 0 0 0 0 0 0 -0.0114 0.9173 -0.5246 C 0 0 0 0 0 0 1.3897 1.0711 -0.5775 C 0 0 0 0 0 0 2.0095 1.9733 0.1968 N 0 0 0 0 0 0 1.2047 2.7140 1.0102 C 0 0 0 0 0 0 1.7922 3.6866 1.8468 C 0 0 0 0 0 0 1.0111 4.4795 2.7069 C 0 0 0 0 0 0 -0.3824 4.3072 2.7415 C 0 0 0 0 0 0 -0.9875 3.3431 1.9155 C 0 0 0 0 0 0 -0.2220 2.5388 1.0460 C 0 0 0 0 0 0 -0.8553 1.6235 0.2708 N 0 0 0 0 0 0 3.3504 -2.5800 2.2092 H 0 0 0 0 0 0 2.6830 -4.1319 1.7327 H 0 0 0 0 0 0 4.3373 -4.0351 2.3222 H 0 0 0 0 0 0 5.0842 -5.2166 0.1236 H 0 0 0 0 0 0 3.4415 -5.2365 -0.4695 H 0 0 0 0 0 0 5.1049 -5.3303 -2.3384 H 0 0 0 0 0 0 4.0648 -3.9355 -2.4617 H 0 0 0 0 0 0 6.3885 -3.2643 -2.8857 H 0 0 0 0 0 0 6.9327 -3.9623 -1.3724 H 0 0 0 0 0 0 6.1335 -2.8421 0.8309 H 0 0 0 0 0 0 5.0834 -1.4470 0.7073 H 0 0 0 0 0 0 7.3036 -1.2160 -2.2964 H 0 0 0 0 0 0 7.7469 -1.5430 -0.6439 H 0 0 0 0 0 0 7.5021 0.8090 -0.9209 H 0 0 0 0 0 0 6.2037 0.3588 0.1120 H 0 0 0 0 0 0 5.7704 0.6386 -2.9268 H 0 0 0 0 0 0 5.8729 2.0448 -1.9109 H 0 0 0 0 0 0 3.8052 1.6986 -1.0324 H 0 0 0 0 0 0 0.6998 -1.3118 -2.7142 H 0 0 0 0 0 0 2.8621 3.8304 1.8288 H 0 0 0 0 0 0 1.4801 5.2206 3.3389 H 0 0 0 0 0 0 -0.9898 4.9135 3.3990 H 0 0 0 0 0 0 -2.0603 3.2171 1.9468 H 0 0 0 0 0 0 5.8017 -2.1785 -1.1575 N 0 3 1 0 0 0 5.0140 -1.7737 -1.6715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 50 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03050751 > 2_R_7_4_1_3 > 50_R_7_8_6_51 > 54.1449 > 0.000142813 > 1 > 2_R_7_4_1_3 > 50_R_7_8_6_51 > 2_R_7_4_1_3 > 50_R_7_8_6_51 > ZINC03050751-1087 $$$$ ZINC03066769 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.8850 -9.0036 2.7585 C 0 0 0 0 0 0 -0.4254 -8.7772 3.1717 C 0 0 0 0 0 0 -0.3270 -7.7059 4.1013 O 0 0 0 0 0 0 -0.1431 -6.4376 3.6907 C 0 0 0 0 0 0 -0.0697 -6.1436 2.4913 O 0 0 0 0 0 0 -0.0711 -5.4435 4.7843 C 0 0 0 0 0 0 0.0028 -5.7415 6.1996 C 0 0 0 0 0 0 0.0213 -4.6086 6.9730 C 0 0 0 0 0 0 -0.0253 -3.1660 6.0219 S 0 0 0 0 0 0 -0.0717 -4.0770 4.5245 C 0 0 0 0 0 0 -0.1078 -3.4940 3.2908 N 0 0 0 0 0 0 -0.1359 -2.1965 2.9477 C 0 0 0 0 0 0 -0.1592 -1.2430 3.7227 O 0 0 0 0 0 0 -0.1498 -1.8771 1.4596 C 0 0 0 0 0 0 -0.2031 0.0909 -0.0743 C 0 0 0 0 0 0 -0.0452 1.5949 -0.0722 C 0 0 0 0 0 0 -1.1665 2.4247 0.1485 C 0 0 0 0 0 0 -1.0133 3.8242 0.1747 C 0 0 0 0 0 0 0.2569 4.3985 -0.0198 C 0 0 0 0 0 0 1.3757 3.5746 -0.2446 C 0 0 0 0 0 0 1.2271 2.1746 -0.2715 C 0 0 0 0 0 0 0.0705 -4.5542 8.4652 C 0 0 0 0 0 0 -0.3066 -5.9026 9.0948 C 0 0 0 0 0 0 0.3880 -7.0617 8.3615 C 0 0 0 0 0 0 0.0362 -7.1054 6.8596 C 0 0 0 0 0 0 -2.5105 -9.2131 3.6266 H 0 0 0 0 0 0 -2.2946 -8.1310 2.2496 H 0 0 0 0 0 0 -1.9661 -9.8520 2.0787 H 0 0 0 0 0 0 0.2039 -8.6048 2.2970 H 0 0 0 0 0 0 -0.0424 -9.6771 3.6534 H 0 0 0 0 0 0 -0.1053 -4.1733 2.5369 H 0 0 0 0 0 0 -1.0848 -2.2376 1.0276 H 0 0 0 0 0 0 0.6773 -2.3822 0.9582 H 0 0 0 0 0 0 -1.1876 -0.1780 -0.4617 H 0 0 0 0 0 0 0.5386 -0.3589 -0.7369 H 0 0 0 0 0 0 -2.1540 2.0080 0.2927 H 0 0 0 0 0 0 -1.8703 4.4636 0.3391 H 0 0 0 0 0 0 0.3721 5.4739 -0.0034 H 0 0 0 0 0 0 2.3475 4.0231 -0.4017 H 0 0 0 0 0 0 2.1004 1.5635 -0.4545 H 0 0 0 0 0 0 1.0793 -4.2786 8.7749 H 0 0 0 0 0 0 -0.5904 -3.7710 8.8388 H 0 0 0 0 0 0 -0.0584 -5.9073 10.1569 H 0 0 0 0 0 0 -1.3866 -6.0425 9.0289 H 0 0 0 0 0 0 1.4663 -6.9337 8.4675 H 0 0 0 0 0 0 0.1484 -8.0163 8.8315 H 0 0 0 0 0 0 0.7566 -7.7589 6.3672 H 0 0 0 0 0 0 -0.9385 -7.5815 6.7456 H 0 0 0 0 0 0 -0.0362 -0.4136 1.2978 N 0 3 0 0 0 0 0.8559 -0.1246 1.6738 H 0 0 0 0 0 0 -0.7251 -0.0017 1.9154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 49 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03066769 > -6.10769 > 0.000156077 > 1 > ZINC03066769-1088 $$$$ ZINC03068303 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -9.1505 4.8574 1.6234 C 0 0 0 0 0 0 -8.7580 4.7857 0.1389 C 0 0 0 0 0 0 -8.7611 6.1853 -0.4937 C 0 0 0 0 0 0 -7.3998 4.0912 -0.0542 C 0 0 0 0 0 0 -7.5031 2.7455 0.3905 O 0 0 0 0 0 0 -6.3924 1.9364 0.3065 C 0 0 0 0 0 0 -6.5409 0.6070 0.7420 C 0 0 0 0 0 0 -5.4609 -0.2945 0.6927 C 0 0 0 0 0 0 -4.1981 0.1159 0.2083 C 0 0 0 0 0 0 -4.0485 1.4531 -0.2326 C 0 0 0 0 0 0 -5.1320 2.3532 -0.1848 C 0 0 0 0 0 0 -3.0850 -0.8797 0.1775 C 0 0 0 0 0 0 -3.2347 -2.0566 0.5066 O 0 0 0 0 0 0 -1.6708 -0.4187 -0.2472 C 0 0 1 0 0 0 -1.5059 0.5400 0.2434 H 0 0 0 0 0 0 -0.5841 -1.4119 0.2415 C 0 0 0 0 0 0 1.3598 0.1172 0.4914 C 0 0 0 0 0 0 1.7075 -2.2060 -0.2326 C 0 0 0 0 0 0 -1.5421 -0.2190 -1.7560 C 0 0 0 0 0 0 -1.8571 -1.2630 -2.6572 C 0 0 0 0 0 0 -1.6853 -1.0796 -4.0420 C 0 0 0 0 0 0 -1.1951 0.1432 -4.5363 C 0 0 0 0 0 0 -0.8794 1.1859 -3.6458 C 0 0 0 0 0 0 -1.0499 1.0062 -2.2602 C 0 0 0 0 0 0 -8.4292 5.4375 2.1995 H 0 0 0 0 0 0 -10.1293 5.3208 1.7508 H 0 0 0 0 0 0 -9.2029 3.8617 2.0654 H 0 0 0 0 0 0 -9.5117 4.1896 -0.3782 H 0 0 0 0 0 0 -8.5319 6.1377 -1.5588 H 0 0 0 0 0 0 -9.7375 6.6604 -0.3923 H 0 0 0 0 0 0 -8.0246 6.8374 -0.0229 H 0 0 0 0 0 0 -6.6268 4.6220 0.5040 H 0 0 0 0 0 0 -7.1264 4.1063 -1.1106 H 0 0 0 0 0 0 -7.4997 0.2765 1.1160 H 0 0 0 0 0 0 -5.6166 -1.3094 1.0331 H 0 0 0 0 0 0 -3.1150 1.8210 -0.6249 H 0 0 0 0 0 0 -4.9746 3.3619 -0.5356 H 0 0 0 0 0 0 -0.8198 -2.4044 -0.1499 H 0 0 0 0 0 0 -0.6047 -1.5063 1.3293 H 0 0 0 0 0 0 2.3323 0.3855 0.0750 H 0 0 0 0 0 0 0.7223 0.9978 0.4071 H 0 0 0 0 0 0 1.4983 -0.0995 1.5523 H 0 0 0 0 0 0 1.8606 -2.5982 0.7746 H 0 0 0 0 0 0 1.3199 -3.0146 -0.8549 H 0 0 0 0 0 0 2.6817 -1.9273 -0.6380 H 0 0 0 0 0 0 -2.2452 -2.2099 -2.3042 H 0 0 0 0 0 0 -1.9406 -1.8735 -4.7311 H 0 0 0 0 0 0 -1.0750 0.2857 -5.6019 H 0 0 0 0 0 0 -0.5175 2.1287 -4.0337 H 0 0 0 0 0 0 -0.8110 1.8279 -1.5992 H 0 0 0 0 0 0 0.7823 -1.0466 -0.2253 N 0 3 0 0 0 0 0.6690 -0.7741 -1.1967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 51 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 51 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03068303 > 14_R_12_16_19_15 > 56.9921 > 0.000146606 > 1 > 14_R_12_16_19_15 > 14_R_12_16_19_15 > ZINC03068303-1089 $$$$ ZINC03074895 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -7.5635 10.7344 5.8063 C 0 0 0 0 0 0 -6.6638 9.8791 6.4713 C 0 0 0 0 0 0 -6.3725 8.6083 5.9380 C 0 0 0 0 0 0 -6.9801 8.1900 4.7358 C 0 0 0 0 0 0 -6.6908 6.9203 4.1956 C 0 0 0 0 0 0 -7.2880 6.5096 2.9845 C 0 0 0 0 0 0 -8.2076 7.3602 2.3353 C 0 0 0 0 0 0 -8.5015 8.6283 2.8718 C 0 0 0 0 0 0 -7.8868 9.0501 4.0680 C 0 0 0 0 0 0 -8.1753 10.3208 4.6069 C 0 0 0 0 0 0 -6.9923 5.2614 2.4465 N 0 0 0 0 0 0 -6.0335 5.1090 1.6199 C 0 0 0 0 0 0 -5.0498 6.0612 1.0540 C 0 0 0 0 0 0 -4.8544 7.4459 1.2436 C 0 0 0 0 0 0 -3.8032 8.0844 0.5503 C 0 0 0 0 0 0 -2.9625 7.3520 -0.3189 C 0 0 0 0 0 0 -3.1581 5.9675 -0.5073 C 0 0 0 0 0 0 -4.2118 5.3495 0.1971 C 0 0 0 0 0 0 -4.6031 4.0002 0.1794 N 0 0 0 0 0 0 -5.6513 3.7857 0.9958 C 0 0 0 0 0 0 -6.1488 2.6846 1.2315 O 0 0 0 0 0 0 -3.9537 2.9534 -0.6088 C 0 0 0 0 0 0 -2.0018 1.5187 -1.0771 C 0 0 0 0 0 0 -0.5111 1.3619 -0.7313 C 0 0 0 0 0 0 -0.1650 0.1191 0.1057 C 0 0 0 0 0 0 -1.1532 -0.2318 1.2297 C 0 0 0 0 0 0 -1.7948 0.9781 1.9252 C 0 0 0 0 0 0 -3.0395 1.5188 1.1942 C 0 0 0 0 0 0 -7.7887 11.7075 6.2190 H 0 0 0 0 0 0 -6.1999 10.1973 7.3940 H 0 0 0 0 0 0 -5.6845 7.9587 6.4590 H 0 0 0 0 0 0 -6.0073 6.2612 4.7101 H 0 0 0 0 0 0 -8.6919 7.0447 1.4226 H 0 0 0 0 0 0 -9.2048 9.2724 2.3644 H 0 0 0 0 0 0 -8.8685 10.9823 4.1075 H 0 0 0 0 0 0 -5.4850 8.0272 1.9004 H 0 0 0 0 0 0 -3.6445 9.1461 0.6843 H 0 0 0 0 0 0 -2.1686 7.8650 -0.8449 H 0 0 0 0 0 0 -2.5117 5.4292 -1.1843 H 0 0 0 0 0 0 -3.7088 3.4091 -1.5691 H 0 0 0 0 0 0 -4.6840 2.1782 -0.8553 H 0 0 0 0 0 0 -2.0435 2.0542 -2.0272 H 0 0 0 0 0 0 -2.4767 0.5528 -1.2618 H 0 0 0 0 0 0 -0.1383 2.2605 -0.2371 H 0 0 0 0 0 0 0.0621 1.2956 -1.6585 H 0 0 0 0 0 0 -0.0687 -0.7489 -0.5496 H 0 0 0 0 0 0 0.8294 0.2616 0.5337 H 0 0 0 0 0 0 -1.9322 -0.8949 0.8491 H 0 0 0 0 0 0 -0.6183 -0.8282 1.9718 H 0 0 0 0 0 0 -1.0599 1.7618 2.1160 H 0 0 0 0 0 0 -2.1203 0.6460 2.9133 H 0 0 0 0 0 0 -3.5550 2.1654 1.9042 H 0 0 0 0 0 0 -3.7356 0.7073 0.9715 H 0 0 0 0 0 0 -2.7389 2.2983 -0.0420 N 0 3 0 0 0 0 -2.1231 3.0499 0.2348 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03074895 > 92.0888 > 6.51584e-05 > 1 > ZINC03074895-1090 $$$$ ZINC03082312 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.5824 -0.3774 1.9719 C 0 0 0 0 0 0 2.8283 0.9589 1.7906 C 0 0 0 0 0 0 1.7571 0.7272 0.7020 C 0 0 0 0 0 0 2.2234 1.3356 3.1569 C 0 0 0 0 0 0 0.8292 1.3015 3.4093 C 0 0 0 0 0 0 0.3192 1.6480 4.6759 C 0 0 0 0 0 0 1.1924 2.0309 5.7100 C 0 0 0 0 0 0 2.5787 2.0662 5.4762 C 0 0 0 0 0 0 3.0877 1.7199 4.2099 C 0 0 0 0 0 0 3.7405 2.1006 1.3005 C 0 0 0 0 0 0 3.2403 3.4224 1.2809 C 0 0 0 0 0 0 4.0359 4.4969 0.8406 C 0 0 0 0 0 0 5.3622 4.2708 0.4005 C 0 0 0 0 0 0 5.8607 2.9543 0.4097 C 0 0 0 0 0 0 5.0645 1.8803 0.8518 C 0 0 0 0 0 0 6.2140 5.2586 -0.0434 O 0 0 0 0 0 0 5.7487 6.5980 -0.0369 C 0 0 0 0 0 0 6.9098 7.4598 -0.5507 C 0 0 1 0 0 0 7.3219 7.0051 -1.4538 H 0 0 0 0 0 0 6.5110 8.9212 -0.8188 C 0 0 0 0 0 0 7.5453 11.1454 -0.4048 C 0 0 0 0 0 0 8.8848 11.9009 -0.3436 C 0 0 0 0 0 0 9.5952 11.8862 -1.7042 C 0 0 0 0 0 0 9.7539 10.4431 -2.2024 C 0 0 0 0 0 0 8.3989 9.7149 -2.2361 C 0 0 0 0 0 0 7.9118 7.5049 0.4496 O 0 0 0 0 0 0 2.9156 -1.1482 2.3603 H 0 0 0 0 0 0 3.9835 -0.7529 1.0303 H 0 0 0 0 0 0 4.4089 -0.2868 2.6771 H 0 0 0 0 0 0 1.1338 1.6088 0.5503 H 0 0 0 0 0 0 2.2210 0.4944 -0.2570 H 0 0 0 0 0 0 1.1018 -0.1090 0.9476 H 0 0 0 0 0 0 0.1239 1.0086 2.6473 H 0 0 0 0 0 0 -0.7458 1.6151 4.8557 H 0 0 0 0 0 0 0.7994 2.2923 6.6821 H 0 0 0 0 0 0 3.2528 2.3555 6.2693 H 0 0 0 0 0 0 4.1550 1.7516 4.0454 H 0 0 0 0 0 0 2.2317 3.6158 1.6185 H 0 0 0 0 0 0 3.5964 5.4817 0.8560 H 0 0 0 0 0 0 6.8689 2.7605 0.0741 H 0 0 0 0 0 0 5.4967 0.8918 0.8376 H 0 0 0 0 0 0 4.8922 6.6892 -0.7074 H 0 0 0 0 0 0 5.4384 6.9109 0.9622 H 0 0 0 0 0 0 5.8947 9.0137 -1.7150 H 0 0 0 0 0 0 5.8960 9.2641 0.0157 H 0 0 0 0 0 0 6.8439 11.6777 -1.0502 H 0 0 0 0 0 0 7.1046 11.1266 0.5937 H 0 0 0 0 0 0 9.5313 11.4533 0.4137 H 0 0 0 0 0 0 8.7175 12.9315 -0.0249 H 0 0 0 0 0 0 10.5722 12.3668 -1.6242 H 0 0 0 0 0 0 9.0261 12.4713 -2.4290 H 0 0 0 0 0 0 10.4513 9.9048 -1.5576 H 0 0 0 0 0 0 10.2026 10.4429 -3.1976 H 0 0 0 0 0 0 8.5594 8.6818 -2.5472 H 0 0 0 0 0 0 7.7507 10.1716 -2.9866 H 0 0 0 0 0 0 8.0203 6.6141 0.7777 H 0 0 0 0 0 0 7.7335 9.7579 -0.9060 N 0 3 0 0 0 0 8.3413 9.2744 -0.2463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 57 1 0 0 0 26 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03082312 > 18_R_26_17_20_19 > 39.6156 > 9.51224e-05 > 1 > 18_R_26_17_20_19 > 18_R_26_17_20_19 > ZINC03082312-1091 $$$$ ZINC03087160 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.5104 7.3307 0.7147 C 0 0 0 0 0 0 2.1271 5.8898 0.4451 C 0 0 0 0 0 0 0.8741 5.5865 -0.1239 C 0 0 0 0 0 0 0.5157 4.2469 -0.3705 C 0 0 0 0 0 0 1.4046 3.1973 -0.0502 C 0 0 0 0 0 0 2.6592 3.5075 0.5227 C 0 0 0 0 0 0 3.0180 4.8472 0.7697 C 0 0 0 0 0 0 1.0209 1.8117 -0.3139 C 0 0 0 0 0 0 -0.1294 1.3422 -0.8168 N 0 0 0 0 0 0 -0.0096 -0.0230 -0.8701 N 0 0 0 0 0 0 1.2124 -0.2895 -0.4030 C 0 0 0 0 0 0 1.9145 0.8154 -0.0529 O 0 0 0 0 0 0 1.8397 -1.6501 -0.2750 C 0 0 1 0 0 0 2.8882 -1.5755 -0.5691 H 0 0 0 0 0 0 1.7843 -2.1959 1.1540 C 0 0 0 0 0 0 0.6569 -1.9796 1.9841 C 0 0 0 0 0 0 0.6236 -2.5089 3.2880 C 0 0 0 0 0 0 1.7121 -3.2557 3.7747 C 0 0 0 0 0 0 2.8376 -3.4718 2.9588 C 0 0 0 0 0 0 2.8751 -2.9438 1.6543 C 0 0 0 0 0 0 0.7286 -3.8486 -0.8864 C 0 0 0 0 0 0 0.1153 -4.7181 -2.0022 C 0 0 0 0 0 0 1.1757 -5.4500 -2.8429 C 0 0 0 0 0 0 1.9629 -4.5462 -3.8007 C 0 0 0 0 0 0 2.6195 -3.3293 -3.1292 C 0 0 0 0 0 0 1.5911 -2.2725 -2.6806 C 0 0 0 0 0 0 2.1829 7.6280 1.7113 H 0 0 0 0 0 0 3.5907 7.4669 0.6540 H 0 0 0 0 0 0 2.0479 8.0002 -0.0114 H 0 0 0 0 0 0 0.1825 6.3797 -0.3718 H 0 0 0 0 0 0 -0.4491 4.0285 -0.8068 H 0 0 0 0 0 0 3.3554 2.7234 0.7810 H 0 0 0 0 0 0 3.9787 5.0727 1.2115 H 0 0 0 0 0 0 -0.1960 -1.4069 1.6442 H 0 0 0 0 0 0 -0.2358 -2.3390 3.9230 H 0 0 0 0 0 0 1.6864 -3.6573 4.7788 H 0 0 0 0 0 0 3.6747 -4.0402 3.3417 H 0 0 0 0 0 0 3.7546 -3.1207 1.0503 H 0 0 0 0 0 0 1.6019 -4.3597 -0.4771 H 0 0 0 0 0 0 0.0030 -3.7913 -0.0731 H 0 0 0 0 0 0 -0.5800 -4.1576 -2.6290 H 0 0 0 0 0 0 -0.4929 -5.4879 -1.5228 H 0 0 0 0 0 0 0.6832 -6.2252 -3.4335 H 0 0 0 0 0 0 1.8660 -5.9856 -2.1886 H 0 0 0 0 0 0 1.3123 -4.2168 -4.6131 H 0 0 0 0 0 0 2.7377 -5.1473 -4.2810 H 0 0 0 0 0 0 3.2710 -2.8685 -3.8745 H 0 0 0 0 0 0 3.2802 -3.6324 -2.3155 H 0 0 0 0 0 0 0.7430 -2.2667 -3.3677 H 0 0 0 0 0 0 2.0312 -1.2795 -2.7919 H 0 0 0 0 0 0 1.0803 -2.4525 -1.2884 N 0 3 0 0 0 0 0.1996 -1.9429 -1.2913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 51 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03087160 > 13_R_51_11_15_14 > 47.035 > 6.51976e-05 > 1 > 13_R_51_11_15_14 > 13_R_51_11_15_14 > ZINC03087160-1092 $$$$ ZINC03104899 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.2144 10.9013 -4.3778 C 0 0 0 0 0 0 -2.9932 9.4200 -4.1496 C 0 0 0 0 0 0 -2.1904 8.6787 -5.0383 C 0 0 0 0 0 0 -1.9909 7.3007 -4.8256 C 0 0 0 0 0 0 -2.5826 6.6407 -3.7256 C 0 0 0 0 0 0 -3.3973 7.3943 -2.8499 C 0 0 0 0 0 0 -3.6001 8.7730 -3.0556 C 0 0 0 0 0 0 -2.3593 5.1938 -3.5194 C 0 0 0 0 0 0 -1.8528 4.6120 -2.3379 C 0 0 0 0 0 0 -1.7224 3.2115 -2.3609 C 0 0 0 0 0 0 -2.0302 2.4827 -3.4368 N 0 0 0 0 0 0 -2.4981 3.1166 -4.5109 C 0 0 0 0 0 0 -2.6678 4.4310 -4.5823 N 0 0 0 0 0 0 -2.8434 2.3051 -5.7022 C 0 0 0 0 0 0 -2.6969 0.8958 -5.6887 C 0 0 0 0 0 0 -3.0249 0.1253 -6.8223 C 0 0 0 0 0 0 -3.5045 0.7536 -7.9862 C 0 0 0 0 0 0 -3.6564 2.1520 -8.0159 C 0 0 0 0 0 0 -3.3284 2.9216 -6.8820 C 0 0 0 0 0 0 -1.2604 2.4871 -1.3102 N 0 0 0 0 0 0 -0.2506 1.4476 -1.4921 C 0 0 0 0 0 0 0.7504 1.4349 -0.3225 C 0 0 0 0 0 0 -0.9461 2.4704 1.1434 C 0 0 0 0 0 0 -1.9502 2.4659 -0.0222 C 0 0 0 0 0 0 0.9913 1.3027 2.1323 C 0 0 0 0 0 0 -1.4271 5.4172 -1.1982 C 0 0 0 0 0 0 -1.0879 6.0375 -0.2826 N 0 0 0 0 0 0 -4.0916 11.0588 -5.0060 H 0 0 0 0 0 0 -3.3707 11.4234 -3.4333 H 0 0 0 0 0 0 -2.3537 11.3534 -4.8717 H 0 0 0 0 0 0 -1.7293 9.1615 -5.8885 H 0 0 0 0 0 0 -1.3819 6.7370 -5.5176 H 0 0 0 0 0 0 -3.8764 6.9115 -2.0112 H 0 0 0 0 0 0 -4.2263 9.3308 -2.3735 H 0 0 0 0 0 0 -2.3324 0.3951 -4.8045 H 0 0 0 0 0 0 -2.9101 -0.9491 -6.8001 H 0 0 0 0 0 0 -3.7572 0.1640 -8.8563 H 0 0 0 0 0 0 -4.0260 2.6362 -8.9088 H 0 0 0 0 0 0 -3.4536 3.9943 -6.9248 H 0 0 0 0 0 0 0.2845 1.6067 -2.4313 H 0 0 0 0 0 0 -0.7531 0.4836 -1.5891 H 0 0 0 0 0 0 1.4241 0.5827 -0.4284 H 0 0 0 0 0 0 1.3714 2.3323 -0.3655 H 0 0 0 0 0 0 -0.4344 3.4347 1.1854 H 0 0 0 0 0 0 -1.4827 2.3604 2.0875 H 0 0 0 0 0 0 -2.6378 3.3086 0.0701 H 0 0 0 0 0 0 -2.5754 1.5722 0.0168 H 0 0 0 0 0 0 1.6012 2.2053 2.2048 H 0 0 0 0 0 0 0.4526 1.1842 3.0740 H 0 0 0 0 0 0 1.6634 0.4490 2.0302 H 0 0 0 0 0 0 0.0518 1.3797 0.9888 N 0 3 0 0 0 0 -0.4796 0.5202 0.9800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 51 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03104899 > -40.2224 > 4.89714e-05 > 1 > ZINC03104899-1093 $$$$ ZINC03109311 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.4961 -2.5898 -1.1640 C 0 0 0 0 0 0 -2.3805 -3.1726 -0.5031 O 0 0 0 0 0 0 -1.2136 -2.4413 -0.4328 C 0 0 0 0 0 0 -0.0400 -3.2124 -0.4201 C 0 0 0 0 0 0 1.2209 -2.6050 -0.2942 C 0 0 0 0 0 0 1.3201 -1.2028 -0.2645 C 0 0 0 0 0 0 0.1635 -0.4007 -0.2683 C 0 0 0 0 0 0 -1.1124 -1.0251 -0.3031 C 0 0 0 0 0 0 0.3506 1.0596 -0.1636 N 0 3 0 0 0 0 0.9989 1.4575 0.8057 O 0 0 0 0 0 0 0.0380 1.7684 -1.1162 O 0 5 0 0 0 0 2.4515 -3.4437 -0.0782 C 0 0 0 0 0 0 1.8802 -4.2353 2.2104 C 0 0 0 0 0 0 2.1897 -4.0535 3.7059 C 0 0 0 0 0 0 3.6678 -4.3518 4.0269 C 0 0 0 0 0 0 4.5645 -3.4921 3.1191 C 0 0 0 0 0 0 4.2209 -3.6940 1.6325 C 0 0 0 0 0 0 4.0056 -4.1428 5.5178 C 0 0 0 0 0 0 3.2298 -5.0736 6.4313 C 0 0 0 0 0 0 2.1109 -4.5979 7.1480 C 0 0 0 0 0 0 1.3861 -5.4674 7.9857 C 0 0 0 0 0 0 1.7781 -6.8137 8.1131 C 0 0 0 0 0 0 2.8969 -7.2906 7.4034 C 0 0 0 0 0 0 3.6220 -6.4225 6.5643 C 0 0 0 0 0 0 -4.0941 -1.9973 -0.4712 H 0 0 0 0 0 0 -3.1971 -1.9633 -2.0059 H 0 0 0 0 0 0 -4.1378 -3.3794 -1.5525 H 0 0 0 0 0 0 -0.1408 -4.2865 -0.4645 H 0 0 0 0 0 0 2.2768 -0.7073 -0.1921 H 0 0 0 0 0 0 2.2997 -4.4668 -0.4271 H 0 0 0 0 0 0 3.2568 -3.0181 -0.6797 H 0 0 0 0 0 0 0.8384 -3.9585 2.0403 H 0 0 0 0 0 0 1.9721 -5.2872 1.9344 H 0 0 0 0 0 0 1.5372 -4.7120 4.2825 H 0 0 0 0 0 0 1.9362 -3.0379 4.0161 H 0 0 0 0 0 0 3.8610 -5.4005 3.7921 H 0 0 0 0 0 0 5.6132 -3.7437 3.2880 H 0 0 0 0 0 0 4.4608 -2.4382 3.3848 H 0 0 0 0 0 0 4.4536 -4.7165 1.3289 H 0 0 0 0 0 0 4.8486 -3.0354 1.0295 H 0 0 0 0 0 0 5.0695 -4.3137 5.6903 H 0 0 0 0 0 0 3.8181 -3.1086 5.8117 H 0 0 0 0 0 0 1.7992 -3.5668 7.0598 H 0 0 0 0 0 0 0.5291 -5.1011 8.5330 H 0 0 0 0 0 0 1.2222 -7.4791 8.7582 H 0 0 0 0 0 0 3.1991 -8.3230 7.5063 H 0 0 0 0 0 0 4.4807 -6.7984 6.0271 H 0 0 0 0 0 0 -2.2265 -0.2565 -0.1351 O 0 5 0 0 0 0 2.7878 -3.4091 1.3665 N 0 3 0 0 0 0 2.6125 -2.4500 1.6387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 49 50 1 0 0 0 M CHG 4 9 1 11 -1 48 -1 49 1 M END > ZINC03109311 > 26.7327 > 8.41149e-05 > 1 > ZINC03109311-1094 $$$$ ZINC03109320 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.6673 -4.5156 2.2313 C 0 0 0 0 0 0 -5.2245 -4.6437 3.6899 C 0 0 0 0 0 0 -4.1564 -3.7333 3.9130 O 0 0 0 0 0 0 -3.6340 -3.6269 5.1894 C 0 0 0 0 0 0 -4.0367 -4.4646 6.2614 C 0 0 0 0 0 0 -3.4443 -4.3447 7.5321 C 0 0 0 0 0 0 -2.4378 -3.3897 7.7515 C 0 0 0 0 0 0 -2.0289 -2.5513 6.6998 C 0 0 0 0 0 0 -2.6234 -2.6539 5.4231 C 0 0 0 0 0 0 -2.2016 -1.8204 4.4411 N 0 0 0 0 0 0 -3.1224 -1.0599 3.6006 C 0 0 0 0 0 0 -2.9227 -1.4012 2.1142 C 0 0 0 0 0 0 -0.5924 -2.0728 2.5952 C 0 0 0 0 0 0 -0.7928 -1.7177 4.0781 C 0 0 0 0 0 0 -1.2683 -1.4867 0.2772 C 0 0 0 0 0 0 0.0440 -0.9217 -0.1625 C 0 0 0 0 0 0 1.0105 -1.3316 -1.0441 C 0 0 0 0 0 0 2.0408 -0.3471 -1.0065 C 0 0 0 0 0 0 1.6198 0.5805 -0.0959 C 0 0 0 0 0 0 0.4079 0.2498 0.4357 O 0 0 0 0 0 0 2.3379 1.7580 0.2942 N 0 3 0 0 0 0 3.4047 1.9996 -0.2577 O 0 0 0 0 0 0 1.8383 2.4481 1.1758 O 0 5 0 0 0 0 -6.0105 -3.5044 2.0130 H 0 0 0 0 0 0 -4.8511 -4.7552 1.5502 H 0 0 0 0 0 0 -6.4901 -5.1985 2.0169 H 0 0 0 0 0 0 -4.9011 -5.6675 3.8851 H 0 0 0 0 0 0 -6.0653 -4.4176 4.3480 H 0 0 0 0 0 0 -4.7973 -5.2201 6.1389 H 0 0 0 0 0 0 -3.7614 -4.9898 8.3398 H 0 0 0 0 0 0 -1.9834 -3.2967 8.7279 H 0 0 0 0 0 0 -1.2644 -1.8126 6.8904 H 0 0 0 0 0 0 -2.9479 0.0037 3.7726 H 0 0 0 0 0 0 -4.1584 -1.2387 3.8959 H 0 0 0 0 0 0 -3.5465 -0.7419 1.5085 H 0 0 0 0 0 0 -3.2589 -2.4203 1.9164 H 0 0 0 0 0 0 -0.7941 -3.1354 2.4456 H 0 0 0 0 0 0 0.4529 -1.9103 2.3282 H 0 0 0 0 0 0 -0.4440 -0.7043 4.2853 H 0 0 0 0 0 0 -0.1868 -2.3837 4.6963 H 0 0 0 0 0 0 -2.0582 -1.0012 -0.2983 H 0 0 0 0 0 0 -1.3247 -2.5514 0.0432 H 0 0 0 0 0 0 0.9861 -2.2264 -1.6523 H 0 0 0 0 0 0 2.9677 -0.3139 -1.5638 H 0 0 0 0 0 0 -1.4946 -1.2682 1.7262 N 0 3 0 0 0 0 -1.2499 -0.3036 1.9023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 45 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 45 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 45 46 1 0 0 0 M CHG 3 21 1 23 -1 45 1 M END > ZINC03109320 > 52.8527 > 0.000118282 > 1 > ZINC03109320-1095 $$$$ ZINC03109819 3D Structure written by MMmdl. 53 58 0 0 1 0 999 V2000 7.2252 7.7172 4.3335 C 0 0 0 0 0 0 7.2949 8.3315 3.0519 C 0 0 0 0 0 0 6.2349 8.2878 2.1117 C 0 0 0 0 0 0 5.1163 7.5778 2.5641 C 0 0 0 0 0 0 5.0496 6.9577 3.8539 C 0 0 0 0 0 0 6.0918 6.9976 4.7878 C 0 0 0 0 0 0 3.7404 6.1580 4.0503 C 0 0 1 0 0 0 2.6539 7.2365 3.9207 C 0 0 0 0 0 0 1.6861 7.5420 4.8943 C 0 0 0 0 0 0 0.7910 8.6056 4.6489 C 0 0 0 0 0 0 0.8695 9.3522 3.4505 C 0 0 0 0 0 0 1.8412 9.0450 2.4743 C 0 0 0 0 0 0 2.7308 7.9848 2.7234 C 0 0 0 0 0 0 3.7927 7.4555 1.7570 C 0 0 2 0 0 0 3.3023 5.9864 1.6226 C 0 0 2 0 0 0 2.2067 6.0348 1.6139 H 0 0 0 0 0 0 3.8206 5.2214 2.8109 C 0 0 2 0 0 0 4.8793 4.9604 2.6956 H 0 0 0 0 0 0 3.2306 3.8671 2.4956 C 0 0 0 0 0 0 2.9072 2.9912 3.2963 O 0 0 0 0 0 0 3.2279 3.7402 1.1509 N 0 0 0 0 0 0 3.4687 4.9303 0.5534 C 0 0 0 0 0 0 3.6502 5.1297 -0.6421 O 0 0 0 0 0 0 3.0585 2.4687 0.4437 C 0 0 0 0 0 0 0.6590 1.9363 0.7987 C 0 0 0 0 0 0 -0.3187 0.9794 1.5024 C 0 0 0 0 0 0 -0.1266 -0.4634 1.0148 C 0 0 0 0 0 0 1.3399 -0.8874 1.1756 C 0 0 0 0 0 0 2.2872 0.1087 0.4828 C 0 0 0 0 0 0 8.0776 7.8053 4.9923 H 0 0 0 0 0 0 8.1950 8.8686 2.7878 H 0 0 0 0 0 0 6.2828 8.7770 1.1491 H 0 0 0 0 0 0 6.0454 6.5237 5.7578 H 0 0 0 0 0 0 3.7148 5.6265 5.0026 H 0 0 0 0 0 0 1.6370 6.9905 5.8223 H 0 0 0 0 0 0 0.0471 8.8623 5.3898 H 0 0 0 0 0 0 0.1813 10.1688 3.2833 H 0 0 0 0 0 0 1.8958 9.6143 1.5573 H 0 0 0 0 0 0 3.8069 8.0010 0.8122 H 0 0 0 0 0 0 4.0450 2.0009 0.4456 H 0 0 0 0 0 0 2.8282 2.6522 -0.6087 H 0 0 0 0 0 0 0.4243 1.9939 -0.2662 H 0 0 0 0 0 0 0.5272 2.9416 1.2022 H 0 0 0 0 0 0 -1.3475 1.2967 1.3211 H 0 0 0 0 0 0 -0.1755 1.0265 2.5838 H 0 0 0 0 0 0 -0.7779 -1.1395 1.5721 H 0 0 0 0 0 0 -0.4263 -0.5463 -0.0317 H 0 0 0 0 0 0 1.5868 -0.9635 2.2363 H 0 0 0 0 0 0 1.4823 -1.8875 0.7616 H 0 0 0 0 0 0 3.3191 -0.1967 0.6657 H 0 0 0 0 0 0 2.1372 0.0778 -0.5984 H 0 0 0 0 0 0 2.0682 1.4933 0.9823 N 0 3 0 0 0 0 2.2295 1.4631 1.9852 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03109819 > 15_R_22_17_14_16 > 17_R_19_15_7_18 > 98.0569 > 9.49144e-05 > 1 > 7_ANR_5_8_17_34 > 14_ANS_4_13_15_39 > 15_R_22_17_14_16 > 17_R_19_15_7_18 > 7_ANR_5_8_17_34 > 14_ANS_4_13_15_39 > 15_R_22_17_14_16 > 17_R_19_15_7_18 > ZINC03109819-1096 $$$$ ZINC03111508 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.2957 8.8369 -0.1375 C 0 0 0 0 0 0 -0.3676 7.4099 -0.7135 C 0 0 0 0 0 0 2.0506 7.3021 -1.3969 C 0 0 0 0 0 0 1.7679 7.5169 -2.8925 C 0 0 0 0 0 0 1.3095 6.1878 0.6969 C 0 0 0 0 0 0 0.5001 4.9601 1.1854 C 0 0 0 0 0 0 1.0291 3.7189 0.7280 O 0 0 0 0 0 0 0.8146 3.2993 -0.5310 C 0 0 0 0 0 0 0.3114 4.0275 -1.3904 O 0 0 0 0 0 0 1.2760 1.9012 -0.7852 C 0 0 0 0 0 0 1.1203 1.3433 -2.0763 C 0 0 0 0 0 0 1.5415 0.0261 -2.3500 C 0 0 0 0 0 0 2.1189 -0.7538 -1.3251 C 0 0 0 0 0 0 2.2930 -0.2068 -0.0372 C 0 0 0 0 0 0 1.8681 1.1107 0.2310 C 0 0 0 0 0 0 2.5815 -2.0952 -1.5995 N 0 0 0 0 0 0 3.9527 -2.5685 -1.2739 C 0 0 0 0 0 0 3.8883 -4.0196 -1.6885 C 0 0 0 0 0 0 4.9014 -4.9958 -1.6474 C 0 0 0 0 0 0 4.5851 -6.2971 -2.1031 C 0 0 0 0 0 0 3.2864 -6.5988 -2.5851 C 0 0 0 0 0 0 2.2788 -5.6061 -2.6201 C 0 0 0 0 0 0 2.6163 -4.3195 -2.1595 C 0 0 0 0 0 0 1.8233 -3.1121 -2.0711 C 0 0 0 0 0 0 0.0331 -3.8311 -2.7241 H 0 0 0 0 0 0 0.0149 8.8570 0.9069 H 0 0 0 0 0 0 0.3791 9.4795 -0.7036 H 0 0 0 0 0 0 -1.2786 9.3090 -0.1807 H 0 0 0 0 0 0 -0.7201 7.4598 -1.7448 H 0 0 0 0 0 0 -1.1413 6.8522 -0.1855 H 0 0 0 0 0 0 2.3263 8.2455 -0.9225 H 0 0 0 0 0 0 2.9320 6.6628 -1.3223 H 0 0 0 0 0 0 0.9890 8.2602 -3.0655 H 0 0 0 0 0 0 2.6627 7.8825 -3.3990 H 0 0 0 0 0 0 1.4733 6.5909 -3.3882 H 0 0 0 0 0 0 1.1909 7.0056 1.4078 H 0 0 0 0 0 0 2.3691 5.9294 0.7350 H 0 0 0 0 0 0 -0.5597 5.0413 0.9417 H 0 0 0 0 0 0 0.5515 4.9275 2.2743 H 0 0 0 0 0 0 0.6795 1.9283 -2.8727 H 0 0 0 0 0 0 1.4321 -0.3647 -3.3525 H 0 0 0 0 0 0 2.7388 -0.7872 0.7583 H 0 0 0 0 0 0 2.0055 1.5009 1.2300 H 0 0 0 0 0 0 4.7071 -2.0284 -1.8481 H 0 0 0 0 0 0 4.1724 -2.4793 -0.2091 H 0 0 0 0 0 0 5.8939 -4.7678 -1.2821 H 0 0 0 0 0 0 5.3412 -7.0710 -2.0854 H 0 0 0 0 0 0 3.0680 -7.6014 -2.9299 H 0 0 0 0 0 0 1.2908 -5.8406 -2.9898 H 0 0 0 0 0 0 0.9216 6.6549 -0.6696 N 0 3 0 0 0 0 0.7368 5.7991 -1.1918 H 0 0 0 0 0 0 0.5281 -3.0194 -2.3848 N 0 3 0 0 0 0 0.0282 -2.1567 -2.2383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 50 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 52 2 0 0 0 25 52 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03111508 > 93.8129 > 6.64193e-05 > 1 > ZINC03111508-1097 $$$$ ZINC03114544 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.3274 3.2285 -0.0778 C 0 0 0 0 0 0 -1.3320 1.8132 -0.0654 C 0 0 0 0 0 0 -0.1182 1.0905 -0.0515 C 0 0 0 0 0 0 1.0893 1.8113 -0.0504 C 0 0 0 0 0 0 1.0911 3.2104 -0.0626 C 0 0 0 0 0 0 -0.1091 3.9429 -0.0765 C 0 0 0 0 0 0 2.5043 3.7667 -0.0587 C 0 0 0 0 0 0 3.3058 2.4758 -0.0424 C 0 0 0 0 0 0 2.4724 1.3542 -0.0377 C 0 0 0 0 0 0 3.0115 0.0577 -0.0230 C 0 0 0 0 0 0 4.4168 -0.0894 -0.0130 C 0 0 0 0 0 0 5.2738 1.0473 -0.0176 C 0 0 0 0 0 0 4.7054 2.3461 -0.0326 C 0 0 0 0 0 0 6.7588 0.9163 -0.0073 C 0 0 0 0 0 0 7.5227 1.8821 -0.0131 O 0 0 0 0 0 0 7.3514 -0.5025 0.0113 C 0 0 0 0 0 0 8.8947 -0.5227 0.0248 C 0 0 0 0 0 0 9.4848 -1.9416 0.0418 C 0 0 0 0 0 0 11.0270 -1.9205 0.0591 C 0 0 0 0 0 0 11.5005 -4.0644 1.2308 C 0 0 0 0 0 0 12.0381 -5.4959 1.0545 C 0 0 0 0 0 0 13.4919 -5.4864 0.5643 C 0 0 0 0 0 0 13.6135 -4.6435 -0.7118 C 0 0 0 0 0 0 13.0449 -3.2293 -0.4990 C 0 0 0 0 0 0 -2.2642 3.7672 -0.0884 H 0 0 0 0 0 0 -2.2723 1.2812 -0.0666 H 0 0 0 0 0 0 -0.1186 0.0108 -0.0421 H 0 0 0 0 0 0 -0.1017 5.0232 -0.0860 H 0 0 0 0 0 0 2.7049 4.3512 -0.9569 H 0 0 0 0 0 0 2.6937 4.3669 0.8314 H 0 0 0 0 0 0 2.3609 -0.8045 -0.0196 H 0 0 0 0 0 0 4.8147 -1.0922 -0.0018 H 0 0 0 0 0 0 5.3309 3.2283 -0.0364 H 0 0 0 0 0 0 6.9655 -1.0172 0.8913 H 0 0 0 0 0 0 6.9805 -1.0337 -0.8654 H 0 0 0 0 0 0 9.2648 0.0184 -0.8485 H 0 0 0 0 0 0 9.2501 0.0314 0.8962 H 0 0 0 0 0 0 9.0935 -2.4659 0.9141 H 0 0 0 0 0 0 9.1280 -2.4841 -0.8355 H 0 0 0 0 0 0 11.3605 -1.3256 -0.7936 H 0 0 0 0 0 0 11.3941 -1.4043 0.9487 H 0 0 0 0 0 0 12.0390 -3.5629 2.0376 H 0 0 0 0 0 0 10.4577 -4.1218 1.5433 H 0 0 0 0 0 0 11.4140 -6.0481 0.3495 H 0 0 0 0 0 0 11.9727 -6.0369 2.0006 H 0 0 0 0 0 0 13.8346 -6.5061 0.3778 H 0 0 0 0 0 0 14.1447 -5.0833 1.3410 H 0 0 0 0 0 0 13.0931 -5.1391 -1.5334 H 0 0 0 0 0 0 14.6609 -4.5819 -1.0137 H 0 0 0 0 0 0 13.1096 -2.6777 -1.4388 H 0 0 0 0 0 0 13.6569 -2.6863 0.2245 H 0 0 0 0 0 0 11.6323 -3.2771 -0.0282 N 0 3 0 0 0 0 11.1207 -3.7763 -0.7429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03114544 > 85.2029 > 9.01184e-05 > 1 > ZINC03114544-1098 $$$$ ZINC03118548 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -4.7617 -5.9557 0.3065 C 0 0 0 0 0 0 -3.3252 -6.5387 2.2167 C 0 0 0 0 0 0 -2.3862 -6.6055 -0.0740 C 0 0 0 0 0 0 -1.9705 -5.6798 -1.2447 C 0 0 0 0 0 0 -0.9654 -4.7355 -0.8953 O 0 0 0 0 0 0 -1.2888 -3.6135 -0.2282 C 0 0 0 0 0 0 -2.3067 -3.5288 0.4636 O 0 0 0 0 0 0 -0.3013 -2.5101 -0.3952 C 0 0 0 0 0 0 0.9906 -2.7906 -0.6906 C 0 0 0 0 0 0 2.0846 -1.8297 -0.9239 C 0 0 0 0 0 0 1.8980 -0.6261 -1.6437 C 0 0 0 0 0 0 2.9646 0.2766 -1.8178 C 0 0 0 0 0 0 4.2297 -0.0142 -1.2747 C 0 0 0 0 0 0 4.4270 -1.2112 -0.5617 C 0 0 0 0 0 0 3.3594 -2.1133 -0.3887 C 0 0 0 0 0 0 -0.7102 -1.1823 -0.2000 N 0 0 0 0 0 0 -1.8519 -0.6200 -0.6344 C 0 0 0 0 0 0 -2.7010 -1.2109 -1.3036 O 0 0 0 0 0 0 -1.9785 0.8482 -0.3494 C 0 0 0 0 0 0 -1.4678 1.4092 0.8461 C 0 0 0 0 0 0 -1.6028 2.7888 1.0988 C 0 0 0 0 0 0 -2.2560 3.6163 0.1661 C 0 0 0 0 0 0 -2.7815 3.0637 -1.0169 C 0 0 0 0 0 0 -2.6473 1.6847 -1.2705 C 0 0 0 0 0 0 -5.1566 -6.9648 0.1766 H 0 0 0 0 0 0 -5.4295 -5.4189 0.9828 H 0 0 0 0 0 0 -4.8091 -5.4451 -0.6559 H 0 0 0 0 0 0 -2.3241 -6.4403 2.6397 H 0 0 0 0 0 0 -4.0093 -6.0081 2.8814 H 0 0 0 0 0 0 -3.5960 -7.5959 2.2254 H 0 0 0 0 0 0 -2.8057 -7.5321 -0.4695 H 0 0 0 0 0 0 -1.4851 -6.8937 0.4704 H 0 0 0 0 0 0 -2.8292 -5.1767 -1.6913 H 0 0 0 0 0 0 -1.5442 -6.2972 -2.0361 H 0 0 0 0 0 0 1.2949 -3.8226 -0.7994 H 0 0 0 0 0 0 0.9443 -0.3898 -2.0928 H 0 0 0 0 0 0 2.8155 1.1908 -2.3750 H 0 0 0 0 0 0 5.0495 0.6775 -1.4101 H 0 0 0 0 0 0 5.3996 -1.4364 -0.1474 H 0 0 0 0 0 0 3.5288 -3.0250 0.1661 H 0 0 0 0 0 0 -0.0179 -0.5478 0.1674 H 0 0 0 0 0 0 -0.9788 0.7927 1.5862 H 0 0 0 0 0 0 -1.2106 3.2151 2.0115 H 0 0 0 0 0 0 -2.3611 4.6743 0.3610 H 0 0 0 0 0 0 -3.2906 3.6979 -1.7290 H 0 0 0 0 0 0 -3.0591 1.2684 -2.1798 H 0 0 0 0 0 0 -3.3794 -5.9797 0.8452 N 0 3 0 0 0 0 -3.0943 -5.0000 0.9269 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03118548 > 15.6859 > 9.09626e-05 > 1 > ZINC03118548-1099 $$$$ ZINC03118683 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.2659 11.0524 -3.7597 C 0 0 0 0 0 0 -3.3935 9.7351 -4.2385 C 0 0 0 0 0 0 -2.8378 8.6629 -3.5131 C 0 0 0 0 0 0 -2.1570 8.9014 -2.2948 C 0 0 0 0 0 0 -2.0179 10.2294 -1.8326 C 0 0 0 0 0 0 -2.5747 11.3002 -2.5590 C 0 0 0 0 0 0 -1.5487 7.7735 -1.5165 C 0 0 0 0 0 0 -0.5385 7.9424 -0.8294 O 0 0 0 0 0 0 -2.2497 6.6314 -1.5197 N 0 0 0 0 0 0 -1.8416 5.4113 -1.0887 C 0 0 0 0 0 0 -1.3893 4.9812 0.1503 C 0 0 0 0 0 0 -1.1271 3.5665 0.1752 C 0 0 0 0 0 0 -1.3588 2.9658 -1.0338 C 0 0 0 0 0 0 -1.9347 4.0882 -2.2187 S 0 0 0 0 0 0 -1.1791 1.5157 -1.3468 C 0 0 0 0 0 0 -0.3570 0.7967 -0.2654 C 0 0 0 0 0 0 -0.7864 1.2358 1.1461 C 0 0 0 0 0 0 -0.6415 2.7574 1.3571 C 0 0 0 0 0 0 -1.2190 5.8647 1.3647 C 0 0 0 0 0 0 1.2915 5.7774 1.2920 C 0 0 0 0 0 0 2.5496 6.6471 1.1212 C 0 0 0 0 0 0 2.6547 7.7026 2.2297 C 0 0 0 0 0 0 1.3675 8.5354 2.2847 C 0 0 0 0 0 0 0.1313 7.6339 2.4443 C 0 0 0 0 0 0 -3.6898 11.8747 -4.3193 H 0 0 0 0 0 0 -3.9124 9.5509 -5.1691 H 0 0 0 0 0 0 -2.9306 7.6646 -3.9160 H 0 0 0 0 0 0 -1.4820 10.4354 -0.9172 H 0 0 0 0 0 0 -2.4683 12.3142 -2.1998 H 0 0 0 0 0 0 -3.0406 6.6382 -2.1494 H 0 0 0 0 0 0 -0.7048 1.3919 -2.3215 H 0 0 0 0 0 0 -2.1617 1.0482 -1.4242 H 0 0 0 0 0 0 -0.4457 -0.2845 -0.3821 H 0 0 0 0 0 0 0.6994 1.0332 -0.4003 H 0 0 0 0 0 0 -1.8316 0.9550 1.2864 H 0 0 0 0 0 0 -0.2229 0.6928 1.9060 H 0 0 0 0 0 0 0.4107 2.9735 1.5399 H 0 0 0 0 0 0 -1.1758 3.0272 2.2679 H 0 0 0 0 0 0 -2.0439 6.5782 1.3990 H 0 0 0 0 0 0 -1.2972 5.2905 2.2874 H 0 0 0 0 0 0 1.3749 5.1701 2.1947 H 0 0 0 0 0 0 1.2396 5.0893 0.4475 H 0 0 0 0 0 0 2.5290 7.1393 0.1466 H 0 0 0 0 0 0 3.4416 6.0180 1.1220 H 0 0 0 0 0 0 3.5150 8.3507 2.0516 H 0 0 0 0 0 0 2.8300 7.2190 3.1924 H 0 0 0 0 0 0 1.2765 9.1332 1.3753 H 0 0 0 0 0 0 1.4211 9.2474 3.1104 H 0 0 0 0 0 0 -0.7648 8.2568 2.4244 H 0 0 0 0 0 0 0.1510 7.1388 3.4169 H 0 0 0 0 0 0 0.0637 6.6162 1.3626 N 0 3 0 0 0 0 0.0265 7.1476 0.4869 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03118683 > 29.2999 > 7.393e-05 > 1 > ZINC03118683-1100 $$$$ ZINC03123333 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.4343 4.0211 -0.3654 C 0 0 0 0 0 0 0.7618 3.4404 -0.8256 C 0 0 0 0 0 0 0.9173 2.0407 -0.8110 C 0 0 0 0 0 0 -0.1222 1.2062 -0.3399 C 0 0 0 0 0 0 -1.3208 1.8014 0.1262 C 0 0 0 0 0 0 -1.4741 3.2021 0.1123 C 0 0 0 0 0 0 0.0760 -0.2691 -0.3450 C 0 0 0 0 0 0 1.1363 -0.8239 -0.6269 O 0 0 0 0 0 0 -1.0478 -0.9538 -0.0528 O 0 0 0 0 0 0 -0.9875 -2.3676 -0.0041 C 0 0 0 0 0 0 -2.4318 -2.8927 0.0377 C 0 0 0 0 0 0 -4.6168 -2.9078 -1.1609 C 0 0 0 0 0 0 -5.3472 -2.4478 -2.4331 C 0 0 0 0 0 0 -4.6574 -2.9928 -3.5430 O 0 0 0 0 0 0 -4.9535 -2.5349 -4.7757 C 0 0 0 0 0 0 -5.7565 -1.6244 -4.9701 O 0 0 0 0 0 0 -4.1747 -3.2084 -5.8507 C 0 0 0 0 0 0 -3.3672 -4.3443 -5.5940 C 0 0 0 0 0 0 -2.6406 -4.9534 -6.6365 C 0 0 0 0 0 0 -2.7132 -4.4362 -7.9432 C 0 0 0 0 0 0 -3.5161 -3.3120 -8.2097 C 0 0 0 0 0 0 -4.2442 -2.7028 -7.1692 C 0 0 0 0 0 0 -0.5498 5.0961 -0.3729 H 0 0 0 0 0 0 1.5630 4.0703 -1.1868 H 0 0 0 0 0 0 1.8455 1.6124 -1.1654 H 0 0 0 0 0 0 -2.1306 1.2021 0.5132 H 0 0 0 0 0 0 -2.3864 3.6548 0.4748 H 0 0 0 0 0 0 -0.4664 -2.7662 -0.8768 H 0 0 0 0 0 0 -0.4343 -2.6835 0.8821 H 0 0 0 0 0 0 -2.4201 -3.9828 0.0906 H 0 0 0 0 0 0 -2.9225 -2.5371 0.9457 H 0 0 0 0 0 0 -4.6573 -3.9966 -1.0912 H 0 0 0 0 0 0 -5.1339 -2.5152 -0.2836 H 0 0 0 0 0 0 -6.3815 -2.7959 -2.4336 H 0 0 0 0 0 0 -5.3669 -1.3573 -2.4832 H 0 0 0 0 0 0 -3.3025 -4.7744 -4.6063 H 0 0 0 0 0 0 -2.0307 -5.8240 -6.4402 H 0 0 0 0 0 0 -2.1588 -4.9053 -8.7442 H 0 0 0 0 0 0 -3.5765 -2.9185 -9.2150 H 0 0 0 0 0 0 -4.8590 -1.8414 -7.3938 H 0 0 0 0 0 0 -3.2034 -2.4574 -1.1522 N 0 3 0 0 0 0 -2.7585 -2.8110 -1.9913 H 0 0 0 0 0 0 -3.1710 -1.4453 -1.1914 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 M CHG 1 41 1 M END > ZINC03123333 > 26.9202 > 0.000112345 > 1 > ZINC03123333-1101 $$$$ ZINC03127284 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.6839 5.5914 1.9958 C 0 0 0 0 0 0 3.4999 4.3281 2.3074 C 0 0 0 0 0 0 5.5932 3.5860 1.1926 C 0 0 0 0 0 0 6.3294 4.9327 1.0998 C 0 0 0 0 0 0 3.4431 2.5346 0.4899 C 0 0 1 0 0 0 3.9498 1.6297 0.8302 H 0 0 0 0 0 0 1.9507 2.3911 0.8009 C 0 0 0 0 0 0 0.9726 3.1355 0.0969 C 0 0 0 0 0 0 -0.3924 2.9896 0.4083 C 0 0 0 0 0 0 -0.7945 2.0975 1.4188 C 0 0 0 0 0 0 0.1684 1.3458 2.1165 C 0 0 0 0 0 0 1.5345 1.4890 1.8078 C 0 0 0 0 0 0 3.7055 2.7025 -0.9821 C 0 0 0 0 0 0 3.9158 3.8550 -1.6225 N 0 0 0 0 0 0 4.1333 3.5094 -2.9318 N 0 0 0 0 0 0 4.0319 2.1748 -3.0008 C 0 0 0 0 0 0 3.7823 1.6125 -1.7838 O 0 0 0 0 0 0 4.1733 1.3072 -4.1686 C 0 0 0 0 0 0 3.9951 -0.0910 -4.0611 C 0 0 0 0 0 0 4.1367 -0.9165 -5.1939 C 0 0 0 0 0 0 4.4565 -0.3524 -6.4451 C 0 0 0 0 0 0 4.6372 1.0405 -6.5580 C 0 0 0 0 0 0 4.4954 1.8655 -5.4253 C 0 0 0 0 0 0 4.6101 -1.2397 -7.6637 C 0 0 0 0 0 0 1.8360 5.3904 1.3419 H 0 0 0 0 0 0 2.2796 6.0213 2.9138 H 0 0 0 0 0 0 3.2956 6.3615 1.5235 H 0 0 0 0 0 0 2.8976 3.6058 2.8581 H 0 0 0 0 0 0 4.2767 4.6150 3.0180 H 0 0 0 0 0 0 5.8466 3.0732 2.1227 H 0 0 0 0 0 0 5.9789 2.9525 0.3914 H 0 0 0 0 0 0 6.1255 5.4364 0.1531 H 0 0 0 0 0 0 6.0623 5.6160 1.9066 H 0 0 0 0 0 0 7.4091 4.7834 1.1547 H 0 0 0 0 0 0 1.2442 3.8269 -0.6898 H 0 0 0 0 0 0 -1.1377 3.5580 -0.1322 H 0 0 0 0 0 0 -1.8444 1.9832 1.6529 H 0 0 0 0 0 0 -0.1478 0.6537 2.8855 H 0 0 0 0 0 0 2.2520 0.8928 2.3547 H 0 0 0 0 0 0 3.7460 -0.5429 -3.1125 H 0 0 0 0 0 0 3.9977 -1.9846 -5.1002 H 0 0 0 0 0 0 4.8844 1.4818 -7.5136 H 0 0 0 0 0 0 4.6347 2.9328 -5.5265 H 0 0 0 0 0 0 5.6467 -1.5610 -7.7686 H 0 0 0 0 0 0 3.9822 -2.1277 -7.5835 H 0 0 0 0 0 0 4.3227 -0.7087 -8.5719 H 0 0 0 0 0 0 4.1135 3.7426 1.0771 N 0 3 0 0 0 0 3.9793 4.4173 0.3291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 5 47 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03127284 > 5_S_47_13_7_6 > 38.9564 > 7.85471e-05 > 1 > 5_S_47_13_7_6 > 5_S_47_13_7_6 > ZINC03127284-1102 $$$$ ZINC03133766 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.0817 -0.4393 -1.7922 C 0 0 0 0 0 0 3.1206 -1.1064 -0.9011 N 0 0 0 0 0 0 2.5497 -2.3316 -1.4807 C 0 0 0 0 0 0 3.5697 -1.1957 0.7649 S 0 0 0 0 0 0 4.8742 -0.5474 0.9333 O 0 0 0 0 0 0 3.2750 -2.5452 1.2569 O 0 0 0 0 0 0 2.3711 -0.1320 1.4067 N 0 0 0 0 0 0 0.9823 -0.5981 1.5204 C 0 0 0 0 0 0 0.1445 -0.0954 0.3322 C 0 0 0 0 0 0 1.6680 1.7947 0.0310 C 0 0 0 0 0 0 2.5200 1.3176 1.2186 C 0 0 0 0 0 0 -0.6511 1.9564 -0.8595 C 0 0 0 0 0 0 -2.0862 1.4376 -0.7687 C 0 0 0 0 0 0 -2.9287 1.7775 0.3166 C 0 0 0 0 0 0 -4.2356 1.2591 0.3930 C 0 0 0 0 0 0 -4.7131 0.3974 -0.6110 C 0 0 0 0 0 0 -3.8849 0.0561 -1.6954 C 0 0 0 0 0 0 -2.5779 0.5734 -1.7746 C 0 0 0 0 0 0 -0.5816 3.4824 -0.9224 C 0 0 0 0 0 0 -0.7214 4.2801 0.2398 C 0 0 0 0 0 0 -0.6257 5.6823 0.1559 C 0 0 0 0 0 0 -0.3897 6.3005 -1.0854 C 0 0 0 0 0 0 -0.2516 5.5168 -2.2453 C 0 0 0 0 0 0 -0.3466 4.1145 -2.1646 C 0 0 0 0 0 0 4.9897 -1.0395 -1.8792 H 0 0 0 0 0 0 3.6637 -0.2932 -2.7883 H 0 0 0 0 0 0 4.3672 0.5340 -1.3917 H 0 0 0 0 0 0 1.7415 -2.7133 -0.8560 H 0 0 0 0 0 0 2.1565 -2.1510 -2.4813 H 0 0 0 0 0 0 3.3147 -3.1082 -1.5412 H 0 0 0 0 0 0 0.5680 -0.2446 2.4657 H 0 0 0 0 0 0 0.9547 -1.6883 1.5727 H 0 0 0 0 0 0 -0.8846 -0.4119 0.5062 H 0 0 0 0 0 0 0.4582 -0.5760 -0.5947 H 0 0 0 0 0 0 2.0609 1.4016 -0.9069 H 0 0 0 0 0 0 1.7664 2.8790 -0.0331 H 0 0 0 0 0 0 2.2260 1.8254 2.1383 H 0 0 0 0 0 0 3.5703 1.5705 1.0612 H 0 0 0 0 0 0 -0.2519 1.5919 -1.8085 H 0 0 0 0 0 0 -2.6027 2.4412 1.1019 H 0 0 0 0 0 0 -4.8814 1.5271 1.2184 H 0 0 0 0 0 0 -5.7198 0.0054 -0.5545 H 0 0 0 0 0 0 -4.2603 -0.5988 -2.4703 H 0 0 0 0 0 0 -1.9671 0.2994 -2.6236 H 0 0 0 0 0 0 -0.9046 3.8440 1.2099 H 0 0 0 0 0 0 -0.7391 6.2924 1.0420 H 0 0 0 0 0 0 -0.3226 7.3782 -1.1502 H 0 0 0 0 0 0 -0.0795 5.9969 -3.1993 H 0 0 0 0 0 0 -0.2462 3.5370 -3.0733 H 0 0 0 0 0 0 0.2421 1.3867 0.1912 N 0 3 0 0 0 0 -0.0790 1.7778 1.0626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 50 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 39 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03133766 > -25.5866 > 7.14672e-05 > 1 > ZINC03133766-1103 $$$$ ZINC03165373 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.1560 1.2567 3.1692 C 0 0 0 0 0 0 -1.9380 0.3992 2.8164 C 0 0 0 0 0 0 -0.8688 1.2488 2.4351 O 0 0 0 0 0 0 0.3117 0.7145 2.0804 C 0 0 0 0 0 0 0.5285 -0.5004 2.0618 O 0 0 0 0 0 0 1.2995 1.7546 1.7161 C 0 0 0 0 0 0 2.5378 1.3324 1.3586 C 0 0 0 0 0 0 3.6959 2.1336 0.9623 C 0 0 0 0 0 0 4.8503 1.5859 0.5351 C 0 0 0 0 0 0 5.8253 2.6301 0.3003 C 0 0 0 0 0 0 7.0887 2.4044 -0.1178 C 0 0 0 0 0 0 8.1400 3.3920 -0.4094 C 0 0 0 0 0 0 7.8898 4.5777 -1.1356 C 0 0 0 0 0 0 8.9265 5.4994 -1.3804 C 0 0 0 0 0 0 10.2252 5.2439 -0.9017 C 0 0 0 0 0 0 10.4857 4.0623 -0.1829 C 0 0 0 0 0 0 9.4473 3.1418 0.0591 C 0 0 0 0 0 0 5.2347 3.9804 0.6318 C 0 0 0 0 0 0 3.8012 3.6454 1.0673 C 0 0 0 0 0 0 5.0727 0.2223 0.3711 N 0 0 0 0 0 0 4.3762 -0.5811 -0.6295 C 0 0 0 0 0 0 5.3760 -1.3848 -1.4790 C 0 0 0 0 0 0 6.1768 -2.1963 -0.6245 O 0 0 0 0 0 0 6.9516 -1.4072 0.2736 C 0 0 0 0 0 0 6.0308 -0.5450 1.1638 C 0 0 0 0 0 0 0.9707 3.1434 1.7338 C 0 0 0 0 0 0 0.6741 4.2649 1.7543 N 0 0 0 0 0 0 -2.9332 1.9336 3.9943 H 0 0 0 0 0 0 -3.4718 1.8588 2.3169 H 0 0 0 0 0 0 -3.9975 0.6314 3.4673 H 0 0 0 0 0 0 -2.1805 -0.2821 1.9994 H 0 0 0 0 0 0 -1.6428 -0.2072 3.6740 H 0 0 0 0 0 0 2.7104 0.2667 1.3763 H 0 0 0 0 0 0 7.3755 1.3874 -0.3214 H 0 0 0 0 0 0 6.9092 4.7795 -1.5364 H 0 0 0 0 0 0 8.7248 6.4008 -1.9407 H 0 0 0 0 0 0 11.0204 5.9510 -1.0891 H 0 0 0 0 0 0 11.4816 3.8620 0.1847 H 0 0 0 0 0 0 9.6576 2.2409 0.6170 H 0 0 0 0 0 0 5.2160 4.6379 -0.2348 H 0 0 0 0 0 0 5.8023 4.4617 1.4291 H 0 0 0 0 0 0 3.0846 4.1261 0.4006 H 0 0 0 0 0 0 3.6131 3.9789 2.0886 H 0 0 0 0 0 0 3.6878 -1.2626 -0.1282 H 0 0 0 0 0 0 3.7748 0.0622 -1.2734 H 0 0 0 0 0 0 6.0063 -0.7195 -2.0717 H 0 0 0 0 0 0 4.8416 -2.0263 -2.1799 H 0 0 0 0 0 0 7.6513 -0.7919 -0.2917 H 0 0 0 0 0 0 7.5546 -2.0692 0.8953 H 0 0 0 0 0 0 6.6273 0.1233 1.7863 H 0 0 0 0 0 0 5.4737 -1.1892 1.8451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 M END > ZINC03165373 > 45.1922 > 7.48011e-05 > 1 > ZINC03165373-1104 $$$$ ZINC03165950 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.7926 0.8393 -0.1231 C 0 0 0 0 0 0 6.2782 0.8089 -0.0896 C 0 0 0 0 0 0 5.5488 0.5946 -1.2778 C 0 0 0 0 0 0 4.1409 0.5683 -1.2474 C 0 0 0 0 0 0 3.4610 0.7577 -0.0281 C 0 0 0 0 0 0 4.1861 0.9742 1.1604 C 0 0 0 0 0 0 5.5940 1.0004 1.1291 C 0 0 0 0 0 0 2.0500 0.7327 0.0032 N 0 0 0 0 0 0 1.2844 -0.4200 0.0824 C 0 0 0 0 0 0 -0.0259 -0.0413 0.0959 C 0 0 0 0 0 0 -0.0837 1.3813 0.0259 C 0 0 0 0 0 0 1.2110 1.8432 -0.0367 C 0 0 0 0 0 0 1.7635 3.2402 -0.1288 C 0 0 0 0 0 0 -1.2730 2.2634 0.0205 C 0 0 0 0 0 0 -1.2280 3.4938 -0.0199 O 0 0 0 0 0 0 -2.6356 1.5758 0.0713 C 0 0 0 0 0 0 -5.0565 2.1630 0.1001 C 0 0 0 0 0 0 -5.9825 3.3574 0.0677 C 0 0 0 0 0 0 -6.3803 3.9785 1.2718 C 0 0 0 0 0 0 -7.2234 5.1059 1.2384 C 0 0 0 0 0 0 -7.6711 5.6154 0.0050 C 0 0 0 0 0 0 -7.2793 4.9964 -1.1970 C 0 0 0 0 0 0 -6.4363 3.8689 -1.1679 C 0 0 0 0 0 0 1.9044 -1.7808 0.1421 C 0 0 0 0 0 0 8.1457 1.8554 -0.3013 H 0 0 0 0 0 0 8.2116 0.4915 0.8217 H 0 0 0 0 0 0 8.1790 0.1981 -0.9161 H 0 0 0 0 0 0 6.0658 0.4499 -2.2159 H 0 0 0 0 0 0 3.5826 0.4036 -2.1572 H 0 0 0 0 0 0 3.6624 1.1192 2.0937 H 0 0 0 0 0 0 6.1458 1.1675 2.0432 H 0 0 0 0 0 0 -0.8517 -0.7354 0.1556 H 0 0 0 0 0 0 1.5938 3.7840 0.8006 H 0 0 0 0 0 0 2.8348 3.2612 -0.3281 H 0 0 0 0 0 0 1.2844 3.7964 -0.9344 H 0 0 0 0 0 0 -2.7412 0.9110 -0.7868 H 0 0 0 0 0 0 -2.7097 0.9813 0.9826 H 0 0 0 0 0 0 -5.2692 1.5063 -0.7458 H 0 0 0 0 0 0 -5.2299 1.5844 1.0097 H 0 0 0 0 0 0 -6.0558 3.6007 2.2316 H 0 0 0 0 0 0 -7.5347 5.5816 2.1586 H 0 0 0 0 0 0 -8.3221 6.4789 -0.0189 H 0 0 0 0 0 0 -7.6335 5.3883 -2.1410 H 0 0 0 0 0 0 -6.1554 3.4058 -2.1037 H 0 0 0 0 0 0 2.4715 -1.9914 -0.7651 H 0 0 0 0 0 0 2.5853 -1.8629 0.9901 H 0 0 0 0 0 0 1.1454 -2.5557 0.2485 H 0 0 0 0 0 0 -3.6647 2.6370 0.0478 N 0 3 0 0 0 0 -3.5178 3.1920 -0.7848 H 0 0 0 0 0 0 -3.4808 3.2617 0.8217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03165950 > 5.32909 > 9.106e-05 > 1 > ZINC03165950-1105 $$$$ ZINC03166915 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 7.6641 4.6853 2.2186 C 0 0 0 0 0 0 6.1967 4.2366 2.3543 C 0 0 0 0 0 0 5.5793 4.7341 -0.0426 C 0 0 0 0 0 0 4.8553 6.0486 0.2924 C 0 0 0 0 0 0 5.9762 2.3837 0.6934 C 0 0 0 0 0 0 5.0651 1.3268 1.3525 C 0 0 0 0 0 0 3.6881 1.3632 0.8608 N 0 0 0 0 0 0 2.6642 2.1131 1.3177 C 0 0 0 0 0 0 1.3096 1.7848 1.0612 C 0 0 0 0 0 0 0.9204 0.6316 0.3349 C 0 0 0 0 0 0 -0.4474 0.3701 0.1137 C 0 0 0 0 0 0 -1.4270 1.2530 0.6071 C 0 0 0 0 0 0 -1.0453 2.4020 1.3272 C 0 0 0 0 0 0 0.3239 2.6733 1.5631 C 0 0 0 0 0 0 0.7727 3.8176 2.2742 C 0 0 0 0 0 0 2.0948 4.0675 2.4576 N 0 0 0 0 0 0 3.0167 3.2218 2.0017 N 0 0 0 0 0 0 -0.1291 4.8213 2.8674 C 0 0 0 0 0 0 -0.9883 4.4791 3.9331 C 0 0 0 0 0 0 -1.8537 5.4360 4.4946 C 0 0 0 0 0 0 -1.8721 6.7562 4.0012 C 0 0 0 0 0 0 -1.0106 7.1153 2.9384 C 0 0 0 0 0 0 -0.1465 6.1473 2.3839 C 0 0 0 0 0 0 -1.0018 8.5293 2.3850 C 0 0 0 0 0 0 -2.8152 7.7710 4.6229 C 0 0 0 0 0 0 8.0601 4.9750 3.1932 H 0 0 0 0 0 0 8.3095 3.8947 1.8361 H 0 0 0 0 0 0 7.7705 5.5539 1.5684 H 0 0 0 0 0 0 5.6001 5.0572 2.7556 H 0 0 0 0 0 0 6.1248 3.4470 3.1038 H 0 0 0 0 0 0 6.5979 4.9327 -0.3788 H 0 0 0 0 0 0 5.0607 4.2837 -0.8909 H 0 0 0 0 0 0 3.8391 5.8691 0.6478 H 0 0 0 0 0 0 5.3808 6.6299 1.0506 H 0 0 0 0 0 0 4.7807 6.6807 -0.5936 H 0 0 0 0 0 0 7.0174 2.1979 0.9591 H 0 0 0 0 0 0 5.9236 2.2553 -0.3891 H 0 0 0 0 0 0 5.0712 1.4244 2.4400 H 0 0 0 0 0 0 5.4650 0.3330 1.1430 H 0 0 0 0 0 0 3.3728 0.5168 0.4057 H 0 0 0 0 0 0 1.6432 -0.0640 -0.0580 H 0 0 0 0 0 0 -0.7526 -0.5094 -0.4380 H 0 0 0 0 0 0 -2.4746 1.0478 0.4296 H 0 0 0 0 0 0 -1.8108 3.0747 1.6899 H 0 0 0 0 0 0 -0.9840 3.4725 4.3258 H 0 0 0 0 0 0 -2.5033 5.1498 5.3098 H 0 0 0 0 0 0 0.5144 6.4177 1.5734 H 0 0 0 0 0 0 -1.9860 8.7941 1.9979 H 0 0 0 0 0 0 -0.7336 9.2427 3.1646 H 0 0 0 0 0 0 -0.2836 8.6375 1.5721 H 0 0 0 0 0 0 -3.5074 8.1591 3.8753 H 0 0 0 0 0 0 -3.4061 7.3283 5.4253 H 0 0 0 0 0 0 -2.2553 8.6062 5.0441 H 0 0 0 0 0 0 5.5796 3.7618 1.0835 N 0 3 0 0 0 0 4.5920 3.6377 1.3209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 54 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03166915 > 54.9262 > 0.000123956 > 1 > ZINC03166915-1106 $$$$ ZINC03171452 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.8211 2.7103 -2.2676 C 0 0 0 0 0 0 0.2350 2.3751 -4.1471 C 0 0 0 0 0 0 0.2401 1.1474 -5.0613 C 0 0 0 0 0 0 0.6253 0.0699 -4.5971 O 0 0 0 0 0 0 -0.2246 1.3482 -6.5120 C 0 0 1 0 0 0 -1.2297 1.7690 -6.5101 H 0 0 0 0 0 0 0.6530 2.3201 -7.1746 C 0 0 0 0 0 0 1.3476 3.0985 -7.6708 N 0 0 0 0 0 0 -0.2676 0.0290 -7.2152 C 0 0 0 0 0 0 -1.3896 -0.6841 -7.3403 N 0 0 0 0 0 0 -1.2158 -1.8933 -8.0316 C 0 0 0 0 0 0 0.0897 -2.0632 -8.4296 C 0 0 0 0 0 0 1.1235 -0.7422 -7.9612 S 0 0 0 0 0 0 -2.3568 -2.7960 -8.2427 C 0 0 0 0 0 0 -3.6850 -2.3365 -8.0851 C 0 0 0 0 0 0 -4.7753 -3.2034 -8.2963 C 0 0 0 0 0 0 -4.5491 -4.5415 -8.6685 C 0 0 0 0 0 0 -3.2321 -5.0103 -8.8298 C 0 0 0 0 0 0 -2.1430 -4.1416 -8.6191 C 0 0 0 0 0 0 -0.4393 1.6697 -1.8509 C 0 0 0 0 0 0 -0.0563 0.6371 -0.7683 C 0 0 0 0 0 0 -1.2526 0.3251 0.1462 C 0 0 0 0 0 0 -1.8229 1.6046 0.7790 C 0 0 0 0 0 0 -2.1969 2.6417 -0.2923 C 0 0 0 0 0 0 -1.0003 2.9590 -1.2043 C 0 0 0 0 0 0 2.1857 2.3091 -1.3218 H 0 0 0 0 0 0 2.6607 2.6903 -2.9646 H 0 0 0 0 0 0 1.5490 3.7551 -2.1101 H 0 0 0 0 0 0 -0.7588 2.8235 -4.1143 H 0 0 0 0 0 0 0.9216 3.1187 -4.5550 H 0 0 0 0 0 0 0.5057 -2.8909 -8.9850 H 0 0 0 0 0 0 -3.8759 -1.3108 -7.8069 H 0 0 0 0 0 0 -5.7863 -2.8412 -8.1765 H 0 0 0 0 0 0 -5.3848 -5.2072 -8.8326 H 0 0 0 0 0 0 -3.0576 -6.0376 -9.1165 H 0 0 0 0 0 0 -1.1411 -4.5232 -8.7444 H 0 0 0 0 0 0 -1.2476 1.2111 -2.4254 H 0 0 0 0 0 0 0.2911 -0.2898 -1.2286 H 0 0 0 0 0 0 0.7635 1.0022 -0.1488 H 0 0 0 0 0 0 -2.0346 -0.1819 -0.4220 H 0 0 0 0 0 0 -0.9513 -0.3711 0.9310 H 0 0 0 0 0 0 -1.0941 2.0321 1.4700 H 0 0 0 0 0 0 -2.7001 1.3606 1.3812 H 0 0 0 0 0 0 -2.5531 3.5544 0.1889 H 0 0 0 0 0 0 -3.0323 2.2677 -0.8867 H 0 0 0 0 0 0 -0.2375 3.4555 -0.6028 H 0 0 0 0 0 0 -1.3125 3.6760 -1.9644 H 0 0 0 0 0 0 0.6824 1.9200 -2.8024 N 0 3 2 0 0 0 1.0443 0.9909 -3.0164 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 3 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03171452 > 5_R_9_3_7_6 > 48_R_20_2_1_49 > 29.5085 > 0.00011151 > 1 > 5_R_9_3_7_6 > 48_R_20_2_1_49 > 5_R_9_3_7_6 > 48_R_20_2_1_49 > ZINC03171452-1107 $$$$ ZINC03171455 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.1289 -1.1551 -2.3525 C 0 0 0 0 0 0 -1.1717 0.5192 -4.1844 C 0 0 0 0 0 0 0.0260 0.8319 -5.0848 C 0 0 0 0 0 0 1.1621 0.6998 -4.6194 O 0 0 0 0 0 0 -0.2732 1.2776 -6.5245 C 0 0 2 0 0 0 -0.9205 2.1537 -6.5000 H 0 0 0 0 0 0 -1.0062 0.2141 -7.2214 C 0 0 0 0 0 0 -1.5953 -0.6305 -7.7449 N 0 0 0 0 0 0 1.0011 1.6525 -7.2116 C 0 0 0 0 0 0 1.4281 2.9148 -7.2983 N 0 0 0 0 0 0 2.6469 3.0528 -7.9807 C 0 0 0 0 0 0 3.1235 1.8370 -8.4121 C 0 0 0 0 0 0 2.0837 0.5063 -7.9866 S 0 0 0 0 0 0 3.2538 4.3810 -8.1508 C 0 0 0 0 0 0 2.4915 5.5571 -7.9622 C 0 0 0 0 0 0 3.0757 6.8276 -8.1342 C 0 0 0 0 0 0 4.4309 6.9361 -8.4976 C 0 0 0 0 0 0 5.1996 5.7731 -8.6893 C 0 0 0 0 0 0 4.6134 4.5034 -8.5180 C 0 0 0 0 0 0 -0.6564 1.2746 -1.8631 C 0 0 0 0 0 0 0.4330 1.1161 -0.7800 C 0 0 0 0 0 0 0.4482 2.3253 0.1701 C 0 0 0 0 0 0 -0.9329 2.5573 0.8039 C 0 0 0 0 0 0 -2.0245 2.7056 -0.2681 C 0 0 0 0 0 0 -2.0447 1.4948 -1.2158 C 0 0 0 0 0 0 -2.2091 -1.1431 -2.1993 H 0 0 0 0 0 0 -0.9072 -1.9453 -3.0718 H 0 0 0 0 0 0 -0.6567 -1.4413 -1.4126 H 0 0 0 0 0 0 -1.7293 -0.3121 -4.6191 H 0 0 0 0 0 0 -1.8433 1.3769 -4.1296 H 0 0 0 0 0 0 4.0287 1.6454 -8.9694 H 0 0 0 0 0 0 1.4486 5.4912 -7.6903 H 0 0 0 0 0 0 2.4834 7.7200 -7.9910 H 0 0 0 0 0 0 4.8799 7.9102 -8.6316 H 0 0 0 0 0 0 6.2402 5.8556 -8.9693 H 0 0 0 0 0 0 5.2224 3.6247 -8.6662 H 0 0 0 0 0 0 -0.4003 2.1849 -2.4103 H 0 0 0 0 0 0 0.2702 0.2156 -0.1871 H 0 0 0 0 0 0 1.4178 1.0120 -1.2393 H 0 0 0 0 0 0 1.1927 2.1750 0.9540 H 0 0 0 0 0 0 0.7575 3.2213 -0.3710 H 0 0 0 0 0 0 -0.9066 3.4495 1.4325 H 0 0 0 0 0 0 -1.1780 1.7281 1.4701 H 0 0 0 0 0 0 -1.8569 3.6227 -0.8355 H 0 0 0 0 0 0 -2.9977 2.8210 0.2124 H 0 0 0 0 0 0 -2.8122 1.6500 -1.9750 H 0 0 0 0 0 0 -2.3486 0.6189 -0.6408 H 0 0 0 0 0 0 -0.6292 0.1536 -2.8475 N 0 3 1 0 0 0 0.3601 0.0287 -3.0610 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 3 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03171455 > 5_S_9_3_7_6 > 48_S_20_2_1_49 > 29.5085 > 8.59644e-05 > 1 > 5_S_9_3_7_6 > 48_S_20_2_1_49 > 5_S_9_3_7_6 > 48_S_20_2_1_49 > ZINC03171455-1108 $$$$ ZINC03172652 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.2257 -3.2818 0.7441 C 0 0 0 0 0 0 0.7386 -2.5867 -0.1066 N 0 0 0 0 0 0 1.5340 -3.4751 -0.9520 C 0 0 0 0 0 0 0.8826 -1.2367 -0.1111 C 0 0 0 0 0 0 -0.0993 -0.3986 0.4677 C 0 0 0 0 0 0 0.0476 1.0018 0.4645 C 0 0 0 0 0 0 1.1845 1.5982 -0.1229 C 0 0 0 0 0 0 2.1701 0.7715 -0.7007 C 0 0 0 0 0 0 2.0187 -0.6285 -0.6948 C 0 0 0 0 0 0 1.3633 3.0645 -0.1272 C 0 0 0 0 0 0 0.9262 3.8190 0.9023 C 0 0 0 0 0 0 1.0229 5.3356 0.9660 C 0 0 0 0 0 0 1.6588 5.2479 -1.4172 C 0 0 0 0 0 0 1.9671 3.7425 -1.3503 C 0 0 0 0 0 0 1.9272 7.3676 -0.1336 C 0 0 0 0 0 0 3.3158 7.8509 -0.5867 C 0 0 1 0 0 0 3.4729 7.6238 -1.6429 H 0 0 0 0 0 0 3.4736 9.3487 -0.4045 C 0 0 0 0 0 0 3.8412 9.8893 0.8473 C 0 0 0 0 0 0 3.9770 11.2820 1.0107 C 0 0 0 0 0 0 3.7454 12.1574 -0.0785 C 0 0 0 0 0 0 3.3786 11.6099 -1.3229 C 0 0 0 0 0 0 3.2431 10.2188 -1.4901 C 0 0 0 0 0 0 3.8525 13.5280 -0.0110 O 0 0 0 0 0 0 4.2557 14.1134 1.2189 C 0 0 0 0 0 0 4.2620 7.1035 0.1529 O 0 0 0 0 0 0 -0.2360 -2.8578 1.7491 H 0 0 0 0 0 0 -1.2302 -3.2043 0.3261 H 0 0 0 0 0 0 0.0118 -4.3412 0.8508 H 0 0 0 0 0 0 2.5325 -3.6083 -0.5337 H 0 0 0 0 0 0 1.0784 -4.4613 -1.0518 H 0 0 0 0 0 0 1.6328 -3.0694 -1.9598 H 0 0 0 0 0 0 -0.9892 -0.8175 0.9124 H 0 0 0 0 0 0 -0.7352 1.6009 0.9044 H 0 0 0 0 0 0 3.0582 1.1922 -1.1472 H 0 0 0 0 0 0 2.7999 -1.2282 -1.1365 H 0 0 0 0 0 0 0.4664 3.3474 1.7611 H 0 0 0 0 0 0 1.4148 5.6211 1.9439 H 0 0 0 0 0 0 0.0159 5.7485 0.8842 H 0 0 0 0 0 0 2.2728 5.7032 -2.1950 H 0 0 0 0 0 0 0.6180 5.4035 -1.7090 H 0 0 0 0 0 0 3.0429 3.5607 -1.3604 H 0 0 0 0 0 0 1.5630 3.2684 -2.2470 H 0 0 0 0 0 0 1.1337 7.7710 -0.7653 H 0 0 0 0 0 0 1.7455 7.7510 0.8727 H 0 0 0 0 0 0 4.0232 9.2439 1.6951 H 0 0 0 0 0 0 4.2608 11.6579 1.9824 H 0 0 0 0 0 0 3.2031 12.2734 -2.1584 H 0 0 0 0 0 0 2.9640 9.8364 -2.4614 H 0 0 0 0 0 0 5.2454 13.7676 1.5203 H 0 0 0 0 0 0 4.3075 15.1960 1.1019 H 0 0 0 0 0 0 3.5402 13.9026 2.0147 H 0 0 0 0 0 0 5.1177 7.4994 0.0147 H 0 0 0 0 0 0 1.8998 5.8861 -0.1003 N 0 3 1 0 0 0 2.8606 5.6778 0.1650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 54 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03172652 > 16_R_26_15_18_17 > 54_R_15_12_13_55 > 25.2359 > 9.87331e-05 > 1 > 16_R_26_15_18_17 > 54_R_15_12_13_55 > 16_R_26_15_18_17 > 54_R_15_12_13_55 > ZINC03172652-1109 $$$$ ZINC03172655 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.4407 -3.0866 0.4029 C 0 0 0 0 0 0 1.4454 -2.1899 -0.1655 N 0 0 0 0 0 0 2.5618 -2.8799 -0.8090 C 0 0 0 0 0 0 1.3498 -0.8371 -0.1027 C 0 0 0 0 0 0 0.1277 -0.2092 0.2347 C 0 0 0 0 0 0 0.0259 1.1937 0.3007 C 0 0 0 0 0 0 1.1493 2.0039 0.0271 C 0 0 0 0 0 0 2.3727 1.3877 -0.3084 C 0 0 0 0 0 0 2.4694 -0.0156 -0.3729 C 0 0 0 0 0 0 1.0670 3.4768 0.1020 C 0 0 0 0 0 0 0.2730 4.0813 1.0096 C 0 0 0 0 0 0 0.0871 5.5857 1.1323 C 0 0 0 0 0 0 1.2813 5.7597 -1.0228 C 0 0 0 0 0 0 1.8189 4.3224 -0.9170 C 0 0 0 0 0 0 0.8568 7.8098 0.3163 C 0 0 0 0 0 0 1.3902 8.4269 1.6205 C 0 0 2 0 0 0 0.7669 8.1281 2.4656 H 0 0 0 0 0 0 1.3974 9.9427 1.5603 C 0 0 0 0 0 0 2.4650 10.6363 0.9490 C 0 0 0 0 0 0 2.4599 12.0438 0.8892 C 0 0 0 0 0 0 1.3833 12.7808 1.4406 C 0 0 0 0 0 0 0.3227 12.0813 2.0477 C 0 0 0 0 0 0 0.3249 10.6750 2.1102 C 0 0 0 0 0 0 1.2931 14.1543 1.4266 O 0 0 0 0 0 0 2.3618 14.8947 0.8541 C 0 0 0 0 0 0 2.6779 7.8785 1.8254 O 0 0 0 0 0 0 -0.4316 -3.1461 -0.2493 H 0 0 0 0 0 0 0.8257 -4.0981 0.5401 H 0 0 0 0 0 0 0.1157 -2.7367 1.3836 H 0 0 0 0 0 0 2.8269 -2.3987 -1.7513 H 0 0 0 0 0 0 3.4388 -2.8761 -0.1604 H 0 0 0 0 0 0 2.3219 -3.9185 -1.0414 H 0 0 0 0 0 0 -0.7563 -0.7953 0.4352 H 0 0 0 0 0 0 -0.9313 1.6276 0.5469 H 0 0 0 0 0 0 3.2549 1.9754 -0.5117 H 0 0 0 0 0 0 3.4256 -0.4502 -0.6219 H 0 0 0 0 0 0 -0.2898 3.4852 1.7160 H 0 0 0 0 0 0 0.1756 5.8580 2.1847 H 0 0 0 0 0 0 -0.9290 5.8284 0.8161 H 0 0 0 0 0 0 1.9848 6.3568 -1.6059 H 0 0 0 0 0 0 0.3340 5.7688 -1.5659 H 0 0 0 0 0 0 2.8807 4.3180 -0.6654 H 0 0 0 0 0 0 1.7299 3.8493 -1.8970 H 0 0 0 0 0 0 1.4056 8.2550 -0.5159 H 0 0 0 0 0 0 -0.1944 8.0557 0.1561 H 0 0 0 0 0 0 3.2986 10.0984 0.5199 H 0 0 0 0 0 0 3.2943 12.5388 0.4150 H 0 0 0 0 0 0 -0.5004 12.6389 2.4725 H 0 0 0 0 0 0 -0.5050 10.1743 2.5879 H 0 0 0 0 0 0 3.3012 14.7087 1.3764 H 0 0 0 0 0 0 2.4842 14.6646 -0.2051 H 0 0 0 0 0 0 2.1455 15.9599 0.9360 H 0 0 0 0 0 0 3.0934 8.3665 2.5306 H 0 0 0 0 0 0 1.0814 6.3437 0.3255 N 0 3 1 0 0 0 1.9747 6.2829 0.8098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 54 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03172655 > 16_S_26_15_18_17 > 54_R_15_12_13_55 > 25.3642 > 5.50337e-05 > 1 > 16_S_26_15_18_17 > 54_R_15_12_13_55 > 16_S_26_15_18_17 > 54_R_15_12_13_55 > ZINC03172655-1110 $$$$ ZINC03173008 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.7982 -1.8982 -6.6079 C 0 0 0 0 0 0 2.0999 -0.8767 -5.5300 C 0 0 0 0 0 0 2.8789 0.2632 -5.8414 C 0 0 0 0 0 0 3.1865 1.2228 -4.8528 C 0 0 0 0 0 0 2.6779 1.0363 -3.5485 C 0 0 0 0 0 0 1.9398 -0.1061 -3.2457 C 0 0 0 0 0 0 1.6285 -1.0761 -4.2141 C 0 0 0 0 0 0 1.5653 -0.1128 -1.7943 C 0 0 2 0 0 0 1.6966 -1.1038 -1.3561 H 0 0 0 0 0 0 0.1037 0.3873 -1.6628 C 0 0 0 0 0 0 0.6724 1.9258 0.1568 C 0 0 0 0 0 0 2.1245 1.4359 0.1607 C 0 0 0 0 0 0 2.5884 0.8979 -1.2188 C 0 0 2 0 0 0 3.5361 0.3786 -1.0581 H 0 0 0 0 0 0 2.8702 1.8051 -2.3647 N 0 0 0 0 0 0 3.1206 3.1403 -2.2841 C 0 0 0 0 0 0 3.3300 3.6878 -1.2030 O 0 0 0 0 0 0 3.0657 4.0246 -3.5409 C 0 0 0 0 0 0 2.6776 5.3430 -3.1715 O 0 0 0 0 0 0 2.5945 6.3000 -4.1585 C 0 0 0 0 0 0 2.8357 6.0544 -5.5343 C 0 0 0 0 0 0 2.7229 7.0980 -6.4741 C 0 0 0 0 0 0 2.3699 8.3939 -6.0541 C 0 0 0 0 0 0 2.1301 8.6461 -4.6908 C 0 0 0 0 0 0 2.2426 7.6027 -3.7519 C 0 0 0 0 0 0 -1.6610 1.1898 -0.1385 C 0 0 0 0 0 0 2.6220 -2.6073 -6.6964 H 0 0 0 0 0 0 0.8891 -2.4561 -6.3819 H 0 0 0 0 0 0 1.6610 -1.4131 -7.5751 H 0 0 0 0 0 0 3.2617 0.3949 -6.8443 H 0 0 0 0 0 0 3.8237 2.0527 -5.1176 H 0 0 0 0 0 0 1.0561 -1.9577 -3.9620 H 0 0 0 0 0 0 -0.5778 -0.4017 -1.9862 H 0 0 0 0 0 0 -0.0639 1.2294 -2.3387 H 0 0 0 0 0 0 0.5670 2.7989 -0.4911 H 0 0 0 0 0 0 0.4015 2.2504 1.1633 H 0 0 0 0 0 0 2.7948 2.1962 0.5604 H 0 0 0 0 0 0 2.2080 0.6211 0.8817 H 0 0 0 0 0 0 4.0500 4.0351 -4.0107 H 0 0 0 0 0 0 2.3251 3.6409 -4.2424 H 0 0 0 0 0 0 3.1111 5.0777 -5.8997 H 0 0 0 0 0 0 2.9104 6.9061 -7.5209 H 0 0 0 0 0 0 2.2867 9.1946 -6.7756 H 0 0 0 0 0 0 1.8632 9.6409 -4.3640 H 0 0 0 0 0 0 2.0618 7.8048 -2.7063 H 0 0 0 0 0 0 -1.9238 2.0411 -0.7695 H 0 0 0 0 0 0 -2.3050 0.3534 -0.4153 H 0 0 0 0 0 0 -1.8938 1.4530 0.8948 H 0 0 0 0 0 0 -0.2300 0.8311 -0.2853 N 0 3 1 0 0 0 -0.0656 0.0457 0.3304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03173008 > 8_R_13_10_6_9 > 13_S_15_8_12_14 > 49_R_10_11_26_50 > 88.7547 > 5.8787e-05 > 1 > 8_R_13_10_6_9 > 13_S_15_8_12_14 > 49_R_10_11_26_50 > 8_R_13_10_6_9 > 13_S_15_8_12_14 > 49_R_10_11_26_50 > ZINC03173008-1111 $$$$ ZINC03178953 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.1740 1.0423 -1.4490 C 0 0 0 0 0 0 -0.9483 1.7687 -0.9331 C 0 0 0 0 0 0 -0.9507 3.1827 -0.8608 C 0 0 0 0 0 0 0.1801 3.8848 -0.3910 C 0 0 0 0 0 0 1.3112 3.1454 0.0155 C 0 0 0 0 0 0 1.3028 1.7560 -0.0514 C 0 0 0 0 0 0 0.1885 1.0383 -0.5213 C 0 0 0 0 0 0 2.5749 1.2011 0.5117 C 0 0 2 0 0 0 2.9716 0.4058 -0.1218 H 0 0 0 0 0 0 2.2372 0.6815 1.9321 C 0 0 0 0 0 0 4.0774 1.8865 2.9636 C 0 0 0 0 0 0 4.5919 2.3939 1.6106 C 0 0 0 0 0 0 3.5073 2.4499 0.4963 C 0 0 2 0 0 0 4.0156 2.4738 -0.4701 H 0 0 0 0 0 0 2.5815 3.6104 0.4492 N 0 0 0 0 0 0 2.8673 4.9173 0.6851 C 0 0 0 0 0 0 2.0394 5.6853 1.1717 O 0 0 0 0 0 0 4.2327 5.3028 0.3597 C 0 0 0 0 0 0 4.7676 6.4266 0.8770 C 0 0 0 0 0 0 6.1262 6.9360 0.6265 C 0 0 0 0 0 0 6.9726 6.3969 -0.3692 C 0 0 0 0 0 0 8.2747 6.9018 -0.5565 C 0 0 0 0 0 0 8.7604 7.9545 0.2562 C 0 0 0 0 0 0 7.9172 8.4840 1.2508 C 0 0 0 0 0 0 6.6149 7.9825 1.4350 C 0 0 0 0 0 0 10.0172 8.5062 0.1458 O 0 0 0 0 0 0 10.8597 8.0553 -0.9047 C 0 0 0 0 0 0 3.1157 -0.0756 4.1032 C 0 0 0 0 0 0 -2.9087 0.9260 -0.6518 H 0 0 0 0 0 0 -2.6392 1.6008 -2.2622 H 0 0 0 0 0 0 -1.9183 0.0526 -1.8285 H 0 0 0 0 0 0 -1.8223 3.7391 -1.1770 H 0 0 0 0 0 0 0.1644 4.9658 -0.3636 H 0 0 0 0 0 0 0.1927 -0.0416 -0.5637 H 0 0 0 0 0 0 1.5337 1.3604 2.4217 H 0 0 0 0 0 0 1.7221 -0.2775 1.8515 H 0 0 0 0 0 0 4.9159 1.8098 3.6587 H 0 0 0 0 0 0 3.3776 2.6049 3.3972 H 0 0 0 0 0 0 5.3818 1.7204 1.2736 H 0 0 0 0 0 0 5.0966 3.3478 1.7550 H 0 0 0 0 0 0 4.8126 4.6871 -0.3080 H 0 0 0 0 0 0 4.1598 7.0356 1.5351 H 0 0 0 0 0 0 6.6376 5.6032 -1.0177 H 0 0 0 0 0 0 8.8831 6.4667 -1.3342 H 0 0 0 0 0 0 8.2756 9.2887 1.8764 H 0 0 0 0 0 0 5.9933 8.4138 2.2065 H 0 0 0 0 0 0 11.7954 8.6138 -0.8799 H 0 0 0 0 0 0 11.1043 6.9982 -0.7935 H 0 0 0 0 0 0 10.4033 8.2210 -1.8816 H 0 0 0 0 0 0 2.4069 0.5232 4.6786 H 0 0 0 0 0 0 2.6805 -1.0660 3.9592 H 0 0 0 0 0 0 4.0173 -0.2003 4.7055 H 0 0 0 0 0 0 3.4298 0.5618 2.8015 N 0 3 1 0 0 0 4.0879 -0.0468 2.3333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03178953 > 8_R_13_10_6_9 > 13_S_15_8_12_14 > 53_R_10_11_28_54 > 86.5576 > 6.91757e-05 > 1 > 8_R_13_10_6_9 > 13_S_15_8_12_14 > 53_R_10_11_28_54 > 8_R_13_10_6_9 > 13_S_15_8_12_14 > 53_R_10_11_28_54 > ZINC03178953-1112 $$$$ ZINC03179577 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.1948 -1.6063 1.0775 C 0 0 0 0 0 0 -0.3435 -2.7329 0.0292 C 0 0 0 0 0 0 -0.0088 -4.0612 0.7354 C 0 0 0 0 0 0 -1.7778 -2.8392 -0.5566 C 0 0 0 0 0 0 -3.1732 -0.7734 -0.6085 C 0 0 0 0 0 0 -3.2526 0.6031 -1.2804 C 0 0 0 0 0 0 -3.4445 0.4928 -2.7810 C 0 0 0 0 0 0 -3.9201 1.6055 -3.5050 C 0 0 0 0 0 0 -4.0684 1.5285 -4.9022 C 0 0 0 0 0 0 -3.7375 0.3415 -5.5813 C 0 0 0 0 0 0 -3.2609 -0.7716 -4.8635 C 0 0 0 0 0 0 -3.1128 -0.7046 -3.4620 C 0 0 0 0 0 0 -2.6178 -1.9326 -2.7088 C 0 0 0 0 0 0 0.6160 -2.6024 -1.0847 N 0 0 1 0 0 0 1.1517 -1.1262 -1.7998 S 0 0 0 0 0 0 1.7282 -1.5091 -3.0912 O 0 0 0 0 0 0 0.0084 -0.2034 -1.7304 O 0 0 0 0 0 0 2.4654 -0.5744 -0.7128 C 0 0 0 0 0 0 2.3573 0.6652 -0.0516 C 0 0 0 0 0 0 3.3805 1.0762 0.8263 C 0 0 0 0 0 0 4.5020 0.2484 1.0373 C 0 0 0 0 0 0 4.6069 -0.9891 0.3701 C 0 0 0 0 0 0 3.5854 -1.4038 -0.5081 C 0 0 0 0 0 0 0.8179 -1.5691 1.4828 H 0 0 0 0 0 0 -0.4231 -0.6143 0.6912 H 0 0 0 0 0 0 -0.8617 -1.7706 1.9255 H 0 0 0 0 0 0 -0.6905 -4.2584 1.5648 H 0 0 0 0 0 0 -0.0748 -4.9147 0.0581 H 0 0 0 0 0 0 1.0008 -4.0555 1.1506 H 0 0 0 0 0 0 -1.8226 -3.7158 -1.2068 H 0 0 0 0 0 0 -2.4964 -3.0447 0.2396 H 0 0 0 0 0 0 -4.1535 -1.2539 -0.6184 H 0 0 0 0 0 0 -2.8933 -0.6448 0.4377 H 0 0 0 0 0 0 -4.0702 1.1830 -0.8486 H 0 0 0 0 0 0 -2.3383 1.1701 -1.0967 H 0 0 0 0 0 0 -4.1676 2.5284 -2.9987 H 0 0 0 0 0 0 -4.4312 2.3833 -5.4562 H 0 0 0 0 0 0 -3.8493 0.2877 -6.6555 H 0 0 0 0 0 0 -3.0132 -1.6754 -5.4028 H 0 0 0 0 0 0 -1.7756 -2.3649 -3.2531 H 0 0 0 0 0 0 -3.4196 -2.6729 -2.7065 H 0 0 0 0 0 0 1.3409 -3.3214 -1.1344 H 0 0 0 0 0 0 1.4992 1.2987 -0.2227 H 0 0 0 0 0 0 3.3117 2.0288 1.3334 H 0 0 0 0 0 0 5.2900 0.5684 1.7059 H 0 0 0 0 0 0 5.4757 -1.6135 0.5271 H 0 0 0 0 0 0 3.6651 -2.3439 -1.0339 H 0 0 0 0 0 0 -2.1948 -1.6321 -1.3178 N 0 3 2 0 0 0 -1.3495 -1.0688 -1.4407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03179577 > 48_R_4_13_5_49 > 2.91947 > 7.97921e-05 > 1 > 14_S_15_2_42 > 48_R_4_13_5_49 > 14_S_15_2_42 > 48_R_4_13_5_49 > ZINC03179577-1113 $$$$ ZINC03181060 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.0013 -2.4629 -3.7511 C 0 0 0 0 0 0 4.2553 -2.1198 -2.9314 C 0 0 0 0 0 0 4.3217 -3.9617 -1.2599 C 0 0 0 0 0 0 3.5388 -4.4625 -0.0355 C 0 0 0 0 0 0 4.9194 -1.6346 -0.5944 C 0 0 0 0 0 0 4.3600 -0.3218 -0.2649 N 0 0 0 0 0 0 5.1108 0.7944 0.1567 C 0 0 0 0 0 0 6.5047 0.9250 0.3174 C 0 0 0 0 0 0 7.0011 2.1726 0.7588 C 0 0 0 0 0 0 6.1222 3.2500 1.0303 C 0 0 0 0 0 0 4.7268 3.1000 0.8676 C 0 0 0 0 0 0 4.2475 1.8534 0.4286 C 0 0 0 0 0 0 2.8910 1.3980 0.1782 C 0 0 0 0 0 0 1.8157 2.0975 0.3047 N 0 0 0 0 0 0 0.6055 1.5390 0.0276 N 0 0 0 0 0 0 -0.5580 2.2021 0.0631 C 0 0 0 0 0 0 -0.6439 3.4049 0.3015 O 0 0 0 0 0 0 -1.7638 1.3877 -0.3074 C 0 0 0 0 0 0 -1.8662 0.0228 0.0536 C 0 0 0 0 0 0 -3.0111 -0.7217 -0.2927 C 0 0 0 0 0 0 -4.0678 -0.1094 -0.9962 C 0 0 0 0 0 0 -3.9787 1.2535 -1.3428 C 0 0 0 0 0 0 -2.8351 1.9980 -0.9952 C 0 0 0 0 0 0 -5.3055 -0.9041 -1.3588 C 0 0 0 0 0 0 3.0461 -0.0223 -0.2555 C 0 0 0 0 0 0 2.1393 -0.8034 -0.5661 O 0 0 0 0 0 0 3.1106 -2.1162 -4.7801 H 0 0 0 0 0 0 2.8080 -3.5348 -3.7977 H 0 0 0 0 0 0 2.1115 -1.9794 -3.3441 H 0 0 0 0 0 0 4.4069 -1.0410 -3.0055 H 0 0 0 0 0 0 5.1424 -2.5820 -3.3686 H 0 0 0 0 0 0 3.9824 -4.5369 -2.1223 H 0 0 0 0 0 0 5.3856 -4.1829 -1.1548 H 0 0 0 0 0 0 3.6642 -5.5402 0.0830 H 0 0 0 0 0 0 3.8692 -4.0017 0.8955 H 0 0 0 0 0 0 2.4687 -4.2753 -0.1396 H 0 0 0 0 0 0 5.9200 -1.5162 -1.0131 H 0 0 0 0 0 0 5.0634 -2.1350 0.3638 H 0 0 0 0 0 0 7.1922 0.1157 0.1197 H 0 0 0 0 0 0 8.0655 2.3113 0.8943 H 0 0 0 0 0 0 6.5221 4.1967 1.3681 H 0 0 0 0 0 0 4.0481 3.9165 1.0759 H 0 0 0 0 0 0 0.6082 0.5636 -0.2435 H 0 0 0 0 0 0 -1.0806 -0.4614 0.6145 H 0 0 0 0 0 0 -3.0833 -1.7609 -0.0051 H 0 0 0 0 0 0 -4.7902 1.7376 -1.8680 H 0 0 0 0 0 0 -2.7806 3.0466 -1.2552 H 0 0 0 0 0 0 -5.7324 -0.5513 -2.2982 H 0 0 0 0 0 0 -5.0739 -1.9634 -1.4720 H 0 0 0 0 0 0 -6.0607 -0.7990 -0.5794 H 0 0 0 0 0 0 4.1187 -2.5077 -1.5014 N 0 3 0 0 0 0 3.1535 -2.2931 -1.2550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 51 1 0 0 0 6 25 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03181060 > 75.2481 > 6.68723e-05 > 1 > ZINC03181060-1114 $$$$ ZINC03181489 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -14.2665 0.9041 -0.8312 C 0 0 0 0 0 0 -12.7677 0.7047 -0.7545 C 0 0 0 0 0 0 -11.8768 1.7030 -0.6263 C 0 0 0 0 0 0 -10.4291 1.4687 -0.5553 C 0 0 0 0 0 0 -9.5994 2.4184 -0.4339 N 0 0 0 0 0 0 -8.2542 1.9619 -0.3861 N 0 0 0 0 0 0 -7.4155 2.9133 -0.3160 C 0 0 0 0 0 0 -5.9519 2.7024 -0.2506 C 0 0 0 0 0 0 -5.0032 3.6563 -0.1826 C 0 0 0 0 0 0 -3.7089 3.0020 -0.2019 C 0 0 0 0 0 0 -2.5462 3.6368 0.0612 C 0 0 0 0 0 0 -1.1714 3.1027 0.0744 C 0 0 0 0 0 0 -0.7479 2.0241 -0.7357 C 0 0 0 0 0 0 0.5742 1.5437 -0.6590 C 0 0 0 0 0 0 1.4889 2.1330 0.2332 C 0 0 0 0 0 0 1.0785 3.2051 1.0465 C 0 0 0 0 0 0 -0.2437 3.6839 0.9662 C 0 0 0 0 0 0 -3.8756 1.5161 -0.4473 C 0 0 0 0 0 0 -5.3886 1.2955 -0.2954 C 0 0 0 0 0 0 -5.2168 5.0339 -0.1488 N 0 0 0 0 0 0 -6.0046 5.7009 0.8851 C 0 0 0 0 0 0 -5.2095 6.8520 1.5257 C 0 0 0 0 0 0 -4.8029 7.7675 0.5130 O 0 0 0 0 0 0 -3.9346 7.1512 -0.4332 C 0 0 0 0 0 0 -4.6448 5.9651 -1.1204 C 0 0 0 0 0 0 -14.7588 0.3792 -0.0121 H 0 0 0 0 0 0 -14.5317 1.9602 -0.7693 H 0 0 0 0 0 0 -14.6514 0.5093 -1.7718 H 0 0 0 0 0 0 -12.4253 -0.3198 -0.8093 H 0 0 0 0 0 0 -12.1847 2.7368 -0.5687 H 0 0 0 0 0 0 -10.1237 0.4187 -0.6150 H 0 0 0 0 0 0 -7.7292 3.9608 -0.3002 H 0 0 0 0 0 0 -2.6030 4.6901 0.2757 H 0 0 0 0 0 0 -1.4186 1.5660 -1.4434 H 0 0 0 0 0 0 0.8864 0.7232 -1.2885 H 0 0 0 0 0 0 2.5027 1.7638 0.2928 H 0 0 0 0 0 0 1.7764 3.6592 1.7348 H 0 0 0 0 0 0 -0.5467 4.5021 1.6034 H 0 0 0 0 0 0 -3.5659 1.2697 -1.4624 H 0 0 0 0 0 0 -3.3005 0.9189 0.2615 H 0 0 0 0 0 0 -5.8036 0.7248 -1.1273 H 0 0 0 0 0 0 -5.6273 0.7790 0.6349 H 0 0 0 0 0 0 -6.9230 6.0886 0.4424 H 0 0 0 0 0 0 -6.2987 4.9855 1.6546 H 0 0 0 0 0 0 -4.3404 6.4716 2.0652 H 0 0 0 0 0 0 -5.8302 7.3778 2.2514 H 0 0 0 0 0 0 -3.0177 6.8350 0.0638 H 0 0 0 0 0 0 -3.6427 7.8910 -1.1787 H 0 0 0 0 0 0 -3.9517 5.4454 -1.7833 H 0 0 0 0 0 0 -5.4519 6.3399 -1.7510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > ZINC03181489 > 67.9167 > 8.62104e-05 > 1 > ZINC03181489-1115 $$$$ ZINC03181549 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -9.0935 2.7187 -6.8254 C 0 0 0 0 0 0 -9.6266 1.9189 -5.7980 C 0 0 0 0 0 0 -9.1382 2.0419 -4.4836 C 0 0 0 0 0 0 -8.1132 2.9658 -4.1887 C 0 0 0 0 0 0 -7.5776 3.7700 -5.2258 C 0 0 0 0 0 0 -8.0698 3.6413 -6.5409 C 0 0 0 0 0 0 -6.4498 4.7454 -4.9424 C 0 0 0 0 0 0 -6.3391 5.0798 -3.4495 C 0 0 0 0 0 0 -7.6194 3.0940 -2.7534 C 0 0 0 0 0 0 -5.8446 3.9891 -1.2619 C 0 0 0 0 0 0 -4.3065 3.9423 -1.2598 C 0 0 1 0 0 0 -3.9006 4.8763 -1.6532 H 0 0 0 0 0 0 -3.7018 3.6910 0.1344 C 0 0 0 0 0 0 -2.2531 3.5746 0.0721 N 0 0 0 0 0 0 -1.5446 2.3877 -0.0907 C 0 0 0 0 0 0 -1.9732 1.0531 -0.2309 C 0 0 0 0 0 0 -1.0213 0.0319 -0.4072 C 0 0 0 0 0 0 0.3484 0.3524 -0.4472 C 0 0 0 0 0 0 0.7711 1.6900 -0.3094 C 0 0 0 0 0 0 -0.1621 2.7364 -0.1298 C 0 0 0 0 0 0 -0.0673 4.1557 0.0265 C 0 0 0 0 0 0 -1.3437 4.6273 0.1631 C 0 0 0 0 0 0 -1.7013 6.0703 0.3506 C 0 0 0 0 0 0 -0.4599 6.9318 0.6644 C 0 0 0 0 0 0 0.7800 6.5142 -0.1559 C 0 0 0 0 0 0 1.1501 5.0309 0.0555 C 0 0 0 0 0 0 -3.9414 2.9006 -2.1492 O 0 0 0 0 0 0 -9.4694 2.6212 -7.8347 H 0 0 0 0 0 0 -10.4129 1.2109 -6.0217 H 0 0 0 0 0 0 -9.5645 1.4213 -3.7075 H 0 0 0 0 0 0 -7.6649 4.2428 -7.3435 H 0 0 0 0 0 0 -5.5191 4.3038 -5.3031 H 0 0 0 0 0 0 -6.6033 5.6596 -5.5189 H 0 0 0 0 0 0 -7.1776 5.7070 -3.1406 H 0 0 0 0 0 0 -5.4309 5.6595 -3.2807 H 0 0 0 0 0 0 -7.5014 2.0943 -2.3311 H 0 0 0 0 0 0 -8.3890 3.6036 -2.1709 H 0 0 0 0 0 0 -6.2131 3.1595 -0.6552 H 0 0 0 0 0 0 -6.2241 4.9032 -0.8015 H 0 0 0 0 0 0 -4.1033 2.7780 0.5769 H 0 0 0 0 0 0 -3.9660 4.4948 0.8221 H 0 0 0 0 0 0 -3.0208 0.7992 -0.1937 H 0 0 0 0 0 0 -1.3351 -0.9987 -0.5071 H 0 0 0 0 0 0 1.0816 -0.4327 -0.5789 H 0 0 0 0 0 0 1.8254 1.9235 -0.3386 H 0 0 0 0 0 0 -2.4308 6.1896 1.1517 H 0 0 0 0 0 0 -2.1676 6.4413 -0.5619 H 0 0 0 0 0 0 -0.2135 6.8169 1.7212 H 0 0 0 0 0 0 -0.6842 7.9892 0.5199 H 0 0 0 0 0 0 1.6335 7.1493 0.0855 H 0 0 0 0 0 0 0.5680 6.6800 -1.2130 H 0 0 0 0 0 0 1.6507 4.9185 1.0181 H 0 0 0 0 0 0 1.8714 4.7160 -0.6995 H 0 0 0 0 0 0 -3.0129 2.7117 -2.0225 H 0 0 0 0 0 0 -6.3359 3.8303 -2.6515 N 0 3 2 0 0 0 -5.6180 3.2251 -3.0473 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 55 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03181549 > 11_R_27_10_13_12 > 55_R_10_9_8_56 > 28.6253 > 7.44809e-05 > 1 > 11_R_27_10_13_12 > 55_R_10_9_8_56 > 11_R_27_10_13_12 > 55_R_10_9_8_56 > ZINC03181549-1116 $$$$ ZINC03181552 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -7.0416 1.2740 -7.4600 C 0 0 0 0 0 0 -6.0847 0.3592 -6.9838 C 0 0 0 0 0 0 -5.6457 0.4296 -5.6483 C 0 0 0 0 0 0 -6.1612 1.4160 -4.7807 C 0 0 0 0 0 0 -7.1242 2.3367 -5.2632 C 0 0 0 0 0 0 -7.5593 2.2623 -6.6024 C 0 0 0 0 0 0 -7.6655 3.4309 -4.3618 C 0 0 0 0 0 0 -7.4404 3.1217 -2.8761 C 0 0 0 0 0 0 -5.6865 1.4539 -3.3342 C 0 0 0 0 0 0 -5.6036 2.7768 -1.2274 C 0 0 0 0 0 0 -4.1030 3.1070 -1.1597 C 0 0 2 0 0 0 -3.5120 2.2390 -1.4588 H 0 0 0 0 0 0 -3.6273 3.5711 0.2297 C 0 0 0 0 0 0 -2.2449 4.0212 0.1786 N 0 0 0 0 0 0 -1.1356 3.1817 0.1551 C 0 0 0 0 0 0 -1.0219 1.7778 0.2003 C 0 0 0 0 0 0 0.2513 1.1816 0.1367 C 0 0 0 0 0 0 1.3973 1.9906 0.0235 C 0 0 0 0 0 0 1.2768 3.3944 -0.0198 C 0 0 0 0 0 0 0.0118 4.0217 0.0467 C 0 0 0 0 0 0 -0.4431 5.3787 0.0269 C 0 0 0 0 0 0 -1.8060 5.3442 0.1347 C 0 0 0 0 0 0 -2.6886 6.5557 0.1609 C 0 0 0 0 0 0 -1.8741 7.8554 0.3319 C 0 0 0 0 0 0 -0.5491 7.8407 -0.4609 C 0 0 0 0 0 0 0.3502 6.6472 -0.0758 C 0 0 0 0 0 0 -3.8743 4.1342 -2.1080 O 0 0 0 0 0 0 -7.3763 1.2188 -8.4868 H 0 0 0 0 0 0 -5.6892 -0.3982 -7.6469 H 0 0 0 0 0 0 -4.9133 -0.2860 -5.3008 H 0 0 0 0 0 0 -8.2879 2.9635 -6.9861 H 0 0 0 0 0 0 -7.1758 4.3677 -4.6336 H 0 0 0 0 0 0 -8.7306 3.5707 -4.5559 H 0 0 0 0 0 0 -8.1025 2.3163 -2.5523 H 0 0 0 0 0 0 -7.7028 4.0044 -2.2907 H 0 0 0 0 0 0 -4.6062 1.3026 -3.3191 H 0 0 0 0 0 0 -6.1381 0.6107 -2.8086 H 0 0 0 0 0 0 -5.8382 1.8501 -0.7005 H 0 0 0 0 0 0 -6.1492 3.5710 -0.7147 H 0 0 0 0 0 0 -3.7011 2.7591 0.9552 H 0 0 0 0 0 0 -4.2551 4.3760 0.6119 H 0 0 0 0 0 0 -1.8935 1.1527 0.3021 H 0 0 0 0 0 0 0.3565 0.1058 0.1809 H 0 0 0 0 0 0 2.3772 1.5336 -0.0219 H 0 0 0 0 0 0 2.1642 4.0053 -0.0997 H 0 0 0 0 0 0 -3.4196 6.4851 0.9666 H 0 0 0 0 0 0 -3.2510 6.6087 -0.7714 H 0 0 0 0 0 0 -1.6278 7.9757 1.3880 H 0 0 0 0 0 0 -2.4798 8.7214 0.0627 H 0 0 0 0 0 0 -0.0064 8.7766 -0.3208 H 0 0 0 0 0 0 -0.7822 7.7817 -1.5249 H 0 0 0 0 0 0 0.8282 6.8511 0.8833 H 0 0 0 0 0 0 1.1584 6.5409 -0.8005 H 0 0 0 0 0 0 -2.9983 4.4823 -1.9462 H 0 0 0 0 0 0 -6.0302 2.7248 -2.6474 N 0 3 2 0 0 0 -5.4391 3.4426 -3.0627 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 55 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03181552 > 11_S_27_10_13_12 > 55_R_10_9_8_56 > 28.2094 > 8.61577e-05 > 1 > 11_S_27_10_13_12 > 55_R_10_9_8_56 > 11_S_27_10_13_12 > 55_R_10_9_8_56 > ZINC03181552-1117 $$$$ ZINC03185277 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -10.6377 4.1609 -0.1662 C 0 0 0 0 0 0 -10.5455 3.1855 0.8438 C 0 0 0 0 0 0 -9.4215 3.1510 1.6907 C 0 0 0 0 0 0 -8.3811 4.0923 1.5243 C 0 0 0 0 0 0 -8.4841 5.0789 0.5182 C 0 0 0 0 0 0 -9.6105 5.1094 -0.3259 C 0 0 0 0 0 0 -7.1545 4.0404 2.4109 C 0 0 0 0 0 0 -4.7047 3.6674 2.3528 C 0 0 0 0 0 0 -3.5156 3.0745 1.5556 C 0 0 0 0 0 0 -5.0173 1.3915 0.5632 C 0 0 0 0 0 0 -6.2078 1.9866 1.3549 C 0 0 0 0 0 0 -2.5517 0.9687 0.5655 C 0 0 0 0 0 0 -2.0343 -0.1855 1.0269 C 0 0 0 0 0 0 -0.9302 -0.8324 0.3374 C 0 0 0 0 0 0 -0.5115 -2.0490 0.7430 C 0 0 0 0 0 0 0.6059 -2.7611 0.1218 C 0 0 0 0 0 0 0.9215 -4.0273 0.4971 C 0 0 0 0 0 0 0.1442 -4.6905 1.4887 C 0 0 0 0 0 0 -0.5566 -5.1282 2.3002 N 0 0 0 0 0 0 2.0288 -4.7018 -0.0923 C 0 0 0 0 0 0 2.9349 -5.2127 -0.5966 N 0 0 0 0 0 0 1.4140 -2.0122 -0.9346 C 0 0 0 0 0 0 0.5132 -1.0728 -1.7460 C 0 0 0 0 0 0 -0.2636 -0.1063 -0.8321 C 0 0 1 0 0 0 0.4641 0.5799 -0.3940 H 0 0 0 0 0 0 -1.3001 0.7207 -1.6181 C 0 0 0 0 0 0 -2.0743 1.6838 -0.6979 C 0 0 0 0 0 0 -11.5089 4.1939 -0.8078 H 0 0 0 0 0 0 -11.3510 2.4742 0.9731 H 0 0 0 0 0 0 -9.3863 2.4021 2.4701 H 0 0 0 0 0 0 -7.7235 5.8359 0.3862 H 0 0 0 0 0 0 -9.7027 5.8700 -1.0905 H 0 0 0 0 0 0 -7.3711 3.4917 3.3302 H 0 0 0 0 0 0 -6.9172 5.0636 2.7114 H 0 0 0 0 0 0 -4.7325 3.2372 3.3567 H 0 0 0 0 0 0 -4.5488 4.7406 2.4870 H 0 0 0 0 0 0 -2.5920 3.1955 2.1267 H 0 0 0 0 0 0 -3.3796 3.6448 0.6345 H 0 0 0 0 0 0 -5.0002 1.8144 -0.4430 H 0 0 0 0 0 0 -5.1649 0.3166 0.4339 H 0 0 0 0 0 0 -6.3603 1.4253 2.2796 H 0 0 0 0 0 0 -7.1166 1.8494 0.7650 H 0 0 0 0 0 0 -2.4310 -0.6568 1.9164 H 0 0 0 0 0 0 -1.0249 -2.5025 1.5801 H 0 0 0 0 0 0 1.9091 -2.6964 -1.6258 H 0 0 0 0 0 0 2.2045 -1.4456 -0.4395 H 0 0 0 0 0 0 -0.1837 -1.6714 -2.3354 H 0 0 0 0 0 0 1.1151 -0.5132 -2.4642 H 0 0 0 0 0 0 -0.8056 1.2812 -2.4140 H 0 0 0 0 0 0 -1.9982 0.0445 -2.1153 H 0 0 0 0 0 0 -1.4044 2.4951 -0.4070 H 0 0 0 0 0 0 -2.8925 2.1315 -1.2615 H 0 0 0 0 0 0 -6.0109 3.4319 1.6757 N 0 3 0 0 0 0 -6.0121 3.9411 0.7985 H 0 0 0 0 0 0 -3.7115 1.6308 1.2388 N 0 3 0 0 0 0 -3.7825 1.1679 2.1366 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 53 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 55 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 53 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 3 0 0 0 20 21 3 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03185277 > 24_S_14_26_23_25 > 129.739 > 8.68995e-05 > 1 > 24_S_14_26_23_25 > 24_S_14_26_23_25 > ZINC03185277-1118 $$$$ ZINC03186442 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.9333 14.4024 1.8316 C 0 0 0 0 0 0 0.6567 13.8397 1.3807 N 0 0 0 0 0 0 0.2069 14.3597 0.0857 C 0 0 0 0 0 0 0.8841 12.4605 1.1874 N 0 0 0 0 0 0 0.1580 11.5004 1.8791 C 0 0 0 0 0 0 -0.8094 11.7876 2.7704 C 0 0 0 0 0 0 0.5712 10.1120 1.6060 C 0 0 0 0 0 0 0.6993 9.1780 2.6558 C 0 0 0 0 0 0 1.0864 7.8504 2.3904 C 0 0 0 0 0 0 1.3458 7.4232 1.0741 C 0 0 0 0 0 0 1.2092 8.3560 0.0169 C 0 0 0 0 0 0 0.8243 9.6846 0.2842 C 0 0 0 0 0 0 1.7187 6.1076 0.9086 O 0 0 0 0 0 0 1.9516 5.6324 -0.4106 C 0 0 0 0 0 0 2.3252 4.1477 -0.3463 C 0 0 0 0 0 0 1.1467 3.3822 -0.1300 O 0 0 0 0 0 0 1.2653 2.0162 -0.0065 C 0 0 0 0 0 0 0.0820 1.2961 0.2464 C 0 0 0 0 0 0 0.1049 -0.1052 0.3869 C 0 0 0 0 0 0 1.3194 -0.8195 0.2761 C 0 0 0 0 0 0 2.5078 -0.0971 0.0216 C 0 0 0 0 0 0 2.4851 1.3050 -0.1190 C 0 0 0 0 0 0 1.3466 -2.2897 0.4228 N 0 3 0 0 0 0 0.2881 -2.8700 0.6426 O 0 0 0 0 0 0 2.4269 -2.8620 0.3165 O 0 5 0 0 0 0 2.7217 14.2340 1.0966 H 0 0 0 0 0 0 1.8294 15.4771 1.9855 H 0 0 0 0 0 0 2.2287 13.9538 2.7815 H 0 0 0 0 0 0 -0.7299 13.8826 -0.2067 H 0 0 0 0 0 0 0.0293 15.4332 0.1594 H 0 0 0 0 0 0 0.9529 14.1850 -0.6908 H 0 0 0 0 0 0 1.6865 12.1659 0.6466 H 0 0 0 0 0 0 -1.0952 12.8059 2.9888 H 0 0 0 0 0 0 -1.3380 11.0069 3.2968 H 0 0 0 0 0 0 0.5107 9.4802 3.6754 H 0 0 0 0 0 0 1.1842 7.1490 3.2058 H 0 0 0 0 0 0 1.3874 8.0779 -1.0100 H 0 0 0 0 0 0 0.7059 10.3750 -0.5379 H 0 0 0 0 0 0 2.7805 6.1894 -0.8500 H 0 0 0 0 0 0 1.0749 5.7708 -1.0452 H 0 0 0 0 0 0 3.0599 3.9816 0.4432 H 0 0 0 0 0 0 2.7741 3.8518 -1.2956 H 0 0 0 0 0 0 -0.8543 1.8284 0.3351 H 0 0 0 0 0 0 -0.8177 -0.6329 0.5817 H 0 0 0 0 0 0 3.4481 -0.6220 -0.0668 H 0 0 0 0 0 0 3.4190 1.8100 -0.3128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03186442 > 21.115 > 5.95612e-05 > 1 > ZINC03186442-1119 $$$$ ZINC03188352 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -0.3510 -0.9461 -2.5028 C 0 0 0 0 0 0 0.8113 -0.0204 -2.9079 C 0 0 0 0 0 0 -0.4444 1.7182 -4.2079 C 0 0 0 0 0 0 0.2319 1.4638 -5.5654 C 0 0 0 0 0 0 -0.0673 2.0632 -1.7899 C 0 0 0 0 0 0 0.8671 1.9644 -0.5528 C 0 0 2 0 0 0 0.9584 0.9114 -0.2840 H 0 0 0 0 0 0 0.2081 2.6425 0.6613 C 0 0 0 0 0 0 1.0453 2.4738 1.9402 C 0 0 1 0 0 0 1.0914 1.4109 2.1869 H 0 0 0 0 0 0 2.4866 3.0339 1.8084 C 0 0 0 0 0 0 3.1440 2.4219 0.5414 C 0 0 0 0 0 0 2.3070 2.5122 -0.7557 C 0 0 2 0 0 0 2.8161 1.8727 -1.4782 H 0 0 0 0 0 0 2.3300 3.8552 -1.2346 O 0 0 0 0 0 0 2.5076 4.1275 -2.5453 C 0 0 0 0 0 0 2.4731 3.2463 -3.4114 O 0 0 0 0 0 0 2.6559 5.5772 -2.8425 C 0 0 0 0 0 0 2.6632 6.5534 -1.8167 C 0 0 0 0 0 0 2.7996 7.9196 -2.1320 C 0 0 0 0 0 0 2.9317 8.3247 -3.4729 C 0 0 0 0 0 0 2.9299 7.3631 -4.5000 C 0 0 0 0 0 0 2.7932 5.9966 -4.1863 C 0 0 0 0 0 0 3.3157 2.6039 3.0371 C 0 0 0 0 0 0 2.5027 4.5801 1.7561 C 0 0 0 0 0 0 0.3514 3.1170 2.9806 O 0 0 0 0 0 0 -1.1597 -0.9414 -3.2337 H 0 0 0 0 0 0 -0.0024 -1.9776 -2.4296 H 0 0 0 0 0 0 -0.7704 -0.6881 -1.5301 H 0 0 0 0 0 0 1.2463 -0.3777 -3.8413 H 0 0 0 0 0 0 1.6194 -0.1210 -2.1834 H 0 0 0 0 0 0 -1.3825 1.1659 -4.1402 H 0 0 0 0 0 0 -0.7186 2.7746 -4.1813 H 0 0 0 0 0 0 1.1861 1.9865 -5.6478 H 0 0 0 0 0 0 0.4042 0.4047 -5.7572 H 0 0 0 0 0 0 -0.4014 1.8258 -6.3770 H 0 0 0 0 0 0 -1.0439 1.6438 -1.5427 H 0 0 0 0 0 0 -0.2514 3.1203 -1.9904 H 0 0 0 0 0 0 0.0423 3.7011 0.4573 H 0 0 0 0 0 0 -0.7813 2.2153 0.8327 H 0 0 0 0 0 0 3.3365 1.3648 0.7311 H 0 0 0 0 0 0 4.1275 2.8654 0.3766 H 0 0 0 0 0 0 2.5700 6.2742 -0.7779 H 0 0 0 0 0 0 2.8064 8.6597 -1.3439 H 0 0 0 0 0 0 3.0394 9.3734 -3.7131 H 0 0 0 0 0 0 3.0378 7.6763 -5.5291 H 0 0 0 0 0 0 2.8008 5.2738 -4.9900 H 0 0 0 0 0 0 4.3509 2.9382 2.9532 H 0 0 0 0 0 0 2.9214 3.0248 3.9627 H 0 0 0 0 0 0 3.3344 1.5200 3.1572 H 0 0 0 0 0 0 1.8328 4.9816 0.9993 H 0 0 0 0 0 0 2.1869 5.0170 2.7044 H 0 0 0 0 0 0 3.5023 4.9631 1.5479 H 0 0 0 0 0 0 0.8750 3.0821 3.7691 H 0 0 0 0 0 0 0.4346 1.4185 -3.0414 N 0 3 0 0 0 0 1.2971 1.9179 -3.2601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 55 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 55 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03188352 > 6_S_13_5_8_7 > 9_S_26_11_8_10 > 13_S_15_6_12_14 > 39.455 > 6.13175e-05 > 1 > 6_S_13_5_8_7 > 9_S_26_11_8_10 > 13_S_15_6_12_14 > 6_S_13_5_8_7 > 9_S_26_11_8_10 > 13_S_15_6_12_14 > ZINC03188352-1120 $$$$ ZINC03194209 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.6516 -4.4648 1.4133 C 0 0 0 0 0 0 2.2259 -4.0310 1.0369 C 0 0 0 0 0 0 2.4420 -3.4750 -1.3700 C 0 0 0 0 0 0 3.0947 -2.4285 -2.2883 C 0 0 0 0 0 0 1.0068 -2.0883 0.0950 C 0 0 0 0 0 0 1.1274 -1.0186 1.2080 C 0 0 0 0 0 0 0.0129 -0.0774 1.1900 N 0 0 0 0 0 0 -0.1672 0.8431 0.2346 C 0 0 0 0 0 0 0.5699 0.9090 -0.7467 O 0 0 0 0 0 0 -1.3243 1.7709 0.4618 C 0 0 0 0 0 0 -2.5526 1.2147 0.8791 C 0 0 0 0 0 0 -3.6635 2.0527 1.0715 C 0 0 0 0 0 0 -3.5863 3.3797 0.8786 N 0 0 0 0 0 0 -2.4284 3.9395 0.4849 C 0 0 0 0 0 0 -1.2499 3.1766 0.2581 C 0 0 0 0 0 0 -0.0621 3.8424 -0.1448 C 0 0 0 0 0 0 -0.0450 5.2377 -0.3252 C 0 0 0 0 0 0 -1.2110 5.9877 -0.1036 C 0 0 0 0 0 0 -2.3881 5.3339 0.2994 C 0 0 0 0 0 0 -4.9809 1.5297 1.4925 C 0 0 0 0 0 0 -5.0789 0.4438 2.3937 C 0 0 0 0 0 0 -6.3334 -0.0648 2.7862 C 0 0 0 0 0 0 -7.5142 0.5074 2.2788 C 0 0 0 0 0 0 -7.4365 1.5892 1.3830 C 0 0 0 0 0 0 -6.1793 2.0935 0.9960 C 0 0 0 0 0 0 3.6240 -5.2248 2.1962 H 0 0 0 0 0 0 4.1954 -4.8988 0.5737 H 0 0 0 0 0 0 4.2401 -3.6311 1.7992 H 0 0 0 0 0 0 1.7372 -3.6880 1.9498 H 0 0 0 0 0 0 1.6429 -4.8878 0.6923 H 0 0 0 0 0 0 3.1019 -4.3431 -1.3442 H 0 0 0 0 0 0 1.5031 -3.8301 -1.8001 H 0 0 0 0 0 0 3.2780 -2.8518 -3.2774 H 0 0 0 0 0 0 2.4705 -1.5461 -2.4358 H 0 0 0 0 0 0 4.0585 -2.0953 -1.9010 H 0 0 0 0 0 0 0.1151 -2.7007 0.2432 H 0 0 0 0 0 0 0.8572 -1.5912 -0.8631 H 0 0 0 0 0 0 2.0558 -0.4537 1.0955 H 0 0 0 0 0 0 1.1616 -1.4770 2.1966 H 0 0 0 0 0 0 -0.6133 -0.0165 1.9818 H 0 0 0 0 0 0 -2.6736 0.1497 1.0034 H 0 0 0 0 0 0 0.8566 3.3081 -0.3294 H 0 0 0 0 0 0 0.8636 5.7360 -0.6374 H 0 0 0 0 0 0 -1.2048 7.0601 -0.2417 H 0 0 0 0 0 0 -3.2876 5.9048 0.4734 H 0 0 0 0 0 0 -4.1840 0.0041 2.8053 H 0 0 0 0 0 0 -6.3928 -0.8891 3.4822 H 0 0 0 0 0 0 -8.4785 0.1231 2.5802 H 0 0 0 0 0 0 -8.3402 2.0367 0.9942 H 0 0 0 0 0 0 -6.1301 2.9270 0.3095 H 0 0 0 0 0 0 2.2148 -2.9546 0.0077 N 0 3 0 0 0 0 3.0032 -2.3535 0.2065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03194209 > -2.38552 > 7.58313e-05 > 1 > ZINC03194209-1121 $$$$ ZINC03194215 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.7671 -4.4092 1.4296 C 0 0 0 0 0 0 2.3305 -4.0142 1.0517 C 0 0 0 0 0 0 2.5304 -3.4682 -1.3587 C 0 0 0 0 0 0 3.1556 -2.4116 -2.2845 C 0 0 0 0 0 0 1.0620 -2.1085 0.0990 C 0 0 0 0 0 0 1.1564 -1.0291 1.2053 C 0 0 0 0 0 0 0.0190 -0.1154 1.1837 N 0 0 0 0 0 0 -0.1841 0.7953 0.2234 C 0 0 0 0 0 0 0.5471 0.8699 -0.7616 O 0 0 0 0 0 0 -1.3577 1.7025 0.4495 C 0 0 0 0 0 0 -2.5761 1.1260 0.8687 C 0 0 0 0 0 0 -3.7012 1.9457 1.0577 C 0 0 0 0 0 0 -3.6475 3.2728 0.8620 N 0 0 0 0 0 0 -2.4993 3.8521 0.4670 C 0 0 0 0 0 0 -1.3080 3.1089 0.2421 C 0 0 0 0 0 0 -0.1320 3.7940 -0.1628 C 0 0 0 0 0 0 -0.1390 5.1889 -0.3467 C 0 0 0 0 0 0 -1.3176 5.9193 -0.1268 C 0 0 0 0 0 0 -2.4833 5.2464 0.2780 C 0 0 0 0 0 0 -5.0114 1.4040 1.4789 C 0 0 0 0 0 0 -5.0941 0.3158 2.3792 C 0 0 0 0 0 0 -6.3422 -0.2092 2.7714 C 0 0 0 0 0 0 -7.5305 0.3473 2.2661 C 0 0 0 0 0 0 -7.4689 1.4304 1.3723 C 0 0 0 0 0 0 -6.2186 1.9525 0.9844 C 0 0 0 0 0 0 -8.7274 -0.1599 2.6399 F 0 0 0 0 0 0 4.3345 -3.5586 1.8098 H 0 0 0 0 0 0 3.7594 -5.1649 2.2171 H 0 0 0 0 0 0 4.3211 -4.8346 0.5922 H 0 0 0 0 0 0 1.8339 -3.6781 1.9629 H 0 0 0 0 0 0 1.7692 -4.8877 0.7130 H 0 0 0 0 0 0 3.2121 -4.3192 -1.3281 H 0 0 0 0 0 0 1.6004 -3.8498 -1.7857 H 0 0 0 0 0 0 3.3488 -2.8365 -3.2710 H 0 0 0 0 0 0 2.5093 -1.5462 -2.4371 H 0 0 0 0 0 0 4.1111 -2.0516 -1.9004 H 0 0 0 0 0 0 0.1862 -2.7422 0.2517 H 0 0 0 0 0 0 0.8993 -1.6213 -0.8621 H 0 0 0 0 0 0 2.0705 -0.4421 1.0883 H 0 0 0 0 0 0 1.2033 -1.4806 2.1965 H 0 0 0 0 0 0 -0.6034 -0.0618 1.9789 H 0 0 0 0 0 0 -2.6763 0.0590 0.9956 H 0 0 0 0 0 0 0.7959 3.2753 -0.3464 H 0 0 0 0 0 0 0.7608 5.7020 -0.6605 H 0 0 0 0 0 0 -1.3298 6.9913 -0.2676 H 0 0 0 0 0 0 -3.3921 5.8028 0.4505 H 0 0 0 0 0 0 -4.1939 -0.1139 2.7899 H 0 0 0 0 0 0 -6.3966 -1.0358 3.4643 H 0 0 0 0 0 0 -8.3820 1.8605 0.9873 H 0 0 0 0 0 0 -6.1829 2.7871 0.2986 H 0 0 0 0 0 0 2.2913 -2.9449 0.0159 N 0 3 0 0 0 0 3.0648 -2.3233 0.2099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03194215 > -4.6931 > 8.42515e-05 > 1 > ZINC03194215-1122 $$$$ ZINC03196250 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 17.5871 -2.2905 0.9689 C 0 0 0 0 0 0 16.8058 -3.4292 1.3001 O 0 0 0 0 0 0 15.4665 -3.4167 0.9803 C 0 0 0 0 0 0 14.7309 -4.5803 1.2724 C 0 0 0 0 0 0 13.3564 -4.6580 0.9795 C 0 0 0 0 0 0 12.6841 -3.5696 0.3863 C 0 0 0 0 0 0 13.4190 -2.3973 0.0953 C 0 0 0 0 0 0 14.7957 -2.3206 0.3861 C 0 0 0 0 0 0 11.2412 -3.6943 0.1176 C 0 0 0 0 0 0 10.4193 -2.7117 -0.3016 C 0 0 0 0 0 0 9.0110 -2.9887 -0.5395 C 0 0 0 0 0 0 8.5555 -4.1088 -0.7575 O 0 0 0 0 0 0 8.2038 -1.8984 -0.5538 N 0 0 0 0 0 0 8.3636 -0.7341 0.3288 C 0 0 0 0 0 0 7.3765 -0.8452 1.5117 C 0 0 0 0 0 0 5.8369 -2.1583 0.0651 C 0 0 0 0 0 0 6.8404 -1.9928 -1.0881 C 0 0 0 0 0 0 5.0303 -1.1880 2.2074 C 0 0 0 0 0 0 3.5971 -0.9749 1.7600 C 0 0 0 0 0 0 2.7312 -2.0872 1.5771 C 0 0 0 0 0 0 1.3994 -1.9000 1.1413 C 0 0 0 0 0 0 0.9666 -0.5871 0.9013 C 0 0 0 0 0 0 1.8014 0.4942 1.0844 C 0 0 0 0 0 0 3.1273 0.3398 1.5171 C 0 0 0 0 0 0 1.1385 1.6382 0.7855 O 0 0 0 0 0 0 -0.1622 1.2451 0.4214 C 0 0 0 0 0 0 -0.2485 -0.1562 0.4822 O 0 0 0 0 0 0 17.2410 -1.4019 1.4984 H 0 0 0 0 0 0 18.6217 -2.4666 1.2633 H 0 0 0 0 0 0 17.5784 -2.0991 -0.1050 H 0 0 0 0 0 0 15.2317 -5.4241 1.7249 H 0 0 0 0 0 0 12.8235 -5.5676 1.2160 H 0 0 0 0 0 0 12.9507 -1.5423 -0.3649 H 0 0 0 0 0 0 15.3181 -1.4087 0.1415 H 0 0 0 0 0 0 10.8284 -4.6834 0.2729 H 0 0 0 0 0 0 10.8089 -1.7227 -0.4796 H 0 0 0 0 0 0 8.1721 0.1730 -0.2473 H 0 0 0 0 0 0 9.3725 -0.6168 0.7254 H 0 0 0 0 0 0 7.4367 0.0586 2.1210 H 0 0 0 0 0 0 7.6791 -1.6742 2.1555 H 0 0 0 0 0 0 5.9956 -3.1237 0.5506 H 0 0 0 0 0 0 4.8265 -2.1790 -0.3464 H 0 0 0 0 0 0 6.6199 -1.0909 -1.6614 H 0 0 0 0 0 0 6.7336 -2.8140 -1.8017 H 0 0 0 0 0 0 5.2562 -0.4386 2.9687 H 0 0 0 0 0 0 5.1405 -2.1609 2.6911 H 0 0 0 0 0 0 3.0727 -3.0947 1.7719 H 0 0 0 0 0 0 0.7271 -2.7347 0.9996 H 0 0 0 0 0 0 3.7455 1.2143 1.6605 H 0 0 0 0 0 0 -0.3823 1.5834 -0.5923 H 0 0 0 0 0 0 -0.8861 1.6856 1.1091 H 0 0 0 0 0 0 5.9715 -1.0616 1.0654 N 0 3 0 0 0 0 5.6912 -0.2178 0.5846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 52 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03196250 > 60.8957 > 4.81969e-05 > 1 > ZINC03196250-1123 $$$$ ZINC03197110 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.9311 -7.1432 -2.4892 C 0 0 0 0 0 0 1.4659 -6.3696 -1.2812 C 0 0 2 0 0 0 0.7181 -6.4040 -0.4862 H 0 0 0 0 0 0 1.8060 -4.9063 -1.6265 C 0 0 0 0 0 0 3.5907 -4.9836 0.0486 C 0 0 0 0 0 0 3.2031 -6.4465 0.3431 C 0 0 1 0 0 0 2.4588 -6.4841 1.1411 H 0 0 0 0 0 0 2.6561 -7.0121 -0.8417 O 0 0 0 0 0 0 4.4079 -7.2952 0.7580 C 0 0 0 0 0 0 2.6758 -2.7792 -0.6582 C 0 0 0 0 0 0 1.3780 -1.9894 -0.4115 C 0 0 2 0 0 0 0.6877 -2.1285 -1.2459 H 0 0 0 0 0 0 1.6146 -0.4882 -0.1967 C 0 0 0 0 0 0 0.3344 0.1232 -0.1965 O 0 0 0 0 0 0 0.2596 1.4889 -0.0281 C 0 0 0 0 0 0 1.3882 2.3305 0.1615 C 0 0 0 0 0 0 1.2204 3.7185 0.3268 C 0 0 0 0 0 0 -0.0769 4.2504 0.3004 C 0 0 0 0 0 0 -1.2356 3.4464 0.1131 C 0 0 0 0 0 0 -1.0341 2.0569 -0.0497 C 0 0 0 0 0 0 -2.3674 4.3619 0.1475 C 0 0 0 0 0 0 -3.7744 4.2723 0.0332 C 0 0 0 0 0 0 -4.5811 5.4280 0.1221 C 0 0 0 0 0 0 -3.9985 6.6969 0.3270 C 0 0 0 0 0 0 -2.6006 6.8185 0.4446 C 0 0 0 0 0 0 -1.8139 5.6589 0.3538 C 0 0 0 0 0 0 -0.4394 5.5734 0.4431 O 0 0 0 0 0 0 0.8007 -2.5256 0.7676 O 0 0 0 0 0 0 1.6567 -7.1635 -3.3032 H 0 0 0 0 0 0 0.7103 -8.1773 -2.2218 H 0 0 0 0 0 0 0.0112 -6.6993 -2.8710 H 0 0 0 0 0 0 0.8984 -4.3856 -1.9351 H 0 0 0 0 0 0 2.4951 -4.8732 -2.4728 H 0 0 0 0 0 0 4.3952 -4.9485 -0.6889 H 0 0 0 0 0 0 3.9720 -4.5185 0.9597 H 0 0 0 0 0 0 5.1700 -7.3144 -0.0218 H 0 0 0 0 0 0 4.8697 -6.9126 1.6688 H 0 0 0 0 0 0 4.1093 -8.3266 0.9495 H 0 0 0 0 0 0 3.0892 -2.5777 -1.6482 H 0 0 0 0 0 0 3.4232 -2.4430 0.0634 H 0 0 0 0 0 0 2.2114 -0.0858 -1.0173 H 0 0 0 0 0 0 2.1474 -0.3042 0.7385 H 0 0 0 0 0 0 2.3947 1.9435 0.1857 H 0 0 0 0 0 0 2.0701 4.3695 0.4721 H 0 0 0 0 0 0 -1.8946 1.4211 -0.1945 H 0 0 0 0 0 0 -4.2364 3.3091 -0.1238 H 0 0 0 0 0 0 -5.6546 5.3411 0.0325 H 0 0 0 0 0 0 -4.6240 7.5756 0.3937 H 0 0 0 0 0 0 -2.1392 7.7824 0.6016 H 0 0 0 0 0 0 0.1217 -1.9148 1.0465 H 0 0 0 0 0 0 2.4186 -4.2261 -0.4569 N 0 3 0 0 0 0 1.7204 -4.1950 0.2850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03197110 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 11_R_28_13_10_12 > 37.2984 > 5.7214e-05 > 1 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 11_R_28_13_10_12 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 11_R_28_13_10_12 > ZINC03197110-1124 $$$$ ZINC03200317 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -10.9467 0.9539 -2.9050 C 0 0 0 0 0 0 -10.3075 0.9460 -1.5142 C 0 0 0 0 0 0 -9.3096 1.9479 -1.4572 O 0 0 0 0 0 0 -8.6164 2.1164 -0.3163 C 0 0 0 0 0 0 -8.7447 1.4492 0.7136 O 0 0 0 0 0 0 -7.5979 3.2702 -0.4275 C 0 0 0 0 0 0 -8.0281 4.3894 -0.7218 O 0 0 0 0 0 0 -6.1558 2.9483 -0.2096 C 0 0 0 0 0 0 -5.1490 3.8285 -0.0222 C 0 0 0 0 0 0 -3.9062 3.0864 0.0519 C 0 0 0 0 0 0 -2.7360 3.6353 0.4435 C 0 0 0 0 0 0 -1.4035 3.0142 0.5636 C 0 0 0 0 0 0 -0.9734 1.9319 -0.2381 C 0 0 0 0 0 0 0.3039 1.3662 -0.0563 C 0 0 0 0 0 0 1.1661 1.8726 0.9337 C 0 0 0 0 0 0 0.7483 2.9475 1.7395 C 0 0 0 0 0 0 -0.5288 3.5117 1.5540 C 0 0 0 0 0 0 -4.1429 1.6268 -0.2696 C 0 0 0 0 0 0 -5.6737 1.5064 -0.2684 C 0 0 0 0 0 0 -5.2439 5.2158 0.0535 N 0 0 0 0 0 0 -6.0356 5.8994 1.0730 C 0 0 0 0 0 0 -5.1975 6.9673 1.7917 C 0 0 0 0 0 0 -4.6151 7.9661 0.7805 C 0 0 0 0 0 0 -3.8097 7.2203 -0.2944 C 0 0 0 0 0 0 -4.6435 6.0994 -0.9441 C 0 0 0 0 0 0 -11.4041 1.9201 -3.1194 H 0 0 0 0 0 0 -10.2052 0.7538 -3.6787 H 0 0 0 0 0 0 -11.7228 0.1923 -2.9796 H 0 0 0 0 0 0 -9.8661 -0.0302 -1.3075 H 0 0 0 0 0 0 -11.0641 1.1330 -0.7506 H 0 0 0 0 0 0 -2.7513 4.6839 0.6908 H 0 0 0 0 0 0 -1.6020 1.5366 -1.0183 H 0 0 0 0 0 0 0.6227 0.5442 -0.6806 H 0 0 0 0 0 0 2.1455 1.4383 1.0738 H 0 0 0 0 0 0 1.4055 3.3387 2.5024 H 0 0 0 0 0 0 -0.8398 4.3314 2.1855 H 0 0 0 0 0 0 -3.7516 1.3967 -1.2601 H 0 0 0 0 0 0 -3.6775 0.9687 0.4655 H 0 0 0 0 0 0 -6.0324 0.9964 -1.1634 H 0 0 0 0 0 0 -6.0218 0.9621 0.6107 H 0 0 0 0 0 0 -6.9049 6.3600 0.6012 H 0 0 0 0 0 0 -6.4168 5.1774 1.7964 H 0 0 0 0 0 0 -4.3907 6.4856 2.3457 H 0 0 0 0 0 0 -5.8115 7.4897 2.5259 H 0 0 0 0 0 0 -3.9844 8.6964 1.2880 H 0 0 0 0 0 0 -5.4257 8.5238 0.3097 H 0 0 0 0 0 0 -2.9071 6.8054 0.1519 H 0 0 0 0 0 0 -3.4723 7.9189 -1.0605 H 0 0 0 0 0 0 -4.0228 5.5219 -1.6307 H 0 0 0 0 0 0 -5.4461 6.5317 -1.5435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > ZINC03200317 > 67.5263 > 9.64233e-05 > 1 > ZINC03200317-1125 $$$$ ZINC03200340 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.0024 1.2044 0.4618 C 0 0 0 0 0 0 2.4568 -0.1750 0.1555 C 0 0 0 0 0 0 2.8805 -0.8639 -0.9981 C 0 0 0 0 0 0 2.3739 -2.1457 -1.2866 C 0 0 0 0 0 0 1.4372 -2.7557 -0.4179 C 0 0 0 0 0 0 1.0099 -2.0555 0.7302 C 0 0 0 0 0 0 1.5171 -0.7738 1.0177 C 0 0 0 0 0 0 0.8696 -4.0371 -0.6465 N 0 0 0 0 0 0 1.2378 -5.0088 -1.4991 C 0 0 0 0 0 0 2.2177 -4.9911 -2.2456 O 0 0 0 0 0 0 0.2742 -6.2181 -1.3905 C 0 0 0 0 0 0 -0.2892 -6.4204 -0.3081 O 0 0 0 0 0 0 0.0085 -7.0269 -2.6174 C 0 0 0 0 0 0 -0.4621 -8.2929 -2.6604 C 0 0 0 0 0 0 -0.7066 -8.6332 -4.0496 C 0 0 0 0 0 0 -0.9556 -9.8889 -4.4806 C 0 0 0 0 0 0 -1.2275 -10.3692 -5.8482 C 0 0 0 0 0 0 -1.8628 -9.5822 -6.8361 C 0 0 0 0 0 0 -2.0733 -10.0898 -8.1332 C 0 0 0 0 0 0 -1.6465 -11.3900 -8.4604 C 0 0 0 0 0 0 -1.0109 -12.1818 -7.4864 C 0 0 0 0 0 0 -0.8033 -11.6718 -6.1901 C 0 0 0 0 0 0 -0.5398 -7.4126 -4.9283 C 0 0 0 0 0 0 0.1316 -6.3958 -3.9957 C 0 0 0 0 0 0 -0.7236 -9.1320 -1.5773 N 0 0 0 0 0 0 -2.0179 -9.7656 -1.3336 C 0 0 0 0 0 0 -1.8687 -11.2753 -1.0487 C 0 0 0 0 0 0 -0.9288 -11.4904 0.0002 O 0 0 0 0 0 0 0.3561 -10.9693 -0.3289 C 0 0 0 0 0 0 0.2560 -9.4483 -0.5410 C 0 0 0 0 0 0 4.0208 1.3117 0.0872 H 0 0 0 0 0 0 2.3812 1.9674 -0.0076 H 0 0 0 0 0 0 3.0195 1.3876 1.5366 H 0 0 0 0 0 0 3.5958 -0.4134 -1.6710 H 0 0 0 0 0 0 2.7170 -2.6374 -2.1842 H 0 0 0 0 0 0 0.2912 -2.4964 1.4056 H 0 0 0 0 0 0 1.1810 -0.2535 1.9029 H 0 0 0 0 0 0 0.1009 -4.3174 -0.0518 H 0 0 0 0 0 0 -0.9859 -10.6654 -3.7353 H 0 0 0 0 0 0 -2.2192 -8.5910 -6.6095 H 0 0 0 0 0 0 -2.5657 -9.4803 -8.8769 H 0 0 0 0 0 0 -1.8068 -11.7791 -9.4556 H 0 0 0 0 0 0 -0.6791 -13.1798 -7.7335 H 0 0 0 0 0 0 -0.3059 -12.2881 -5.4551 H 0 0 0 0 0 0 -1.5166 -7.0452 -5.2419 H 0 0 0 0 0 0 0.0672 -7.6239 -5.8097 H 0 0 0 0 0 0 -0.3583 -5.4224 -4.0424 H 0 0 0 0 0 0 1.1834 -6.2715 -4.2565 H 0 0 0 0 0 0 -2.4817 -9.2757 -0.4765 H 0 0 0 0 0 0 -2.6875 -9.6058 -2.1795 H 0 0 0 0 0 0 -1.5539 -11.8198 -1.9388 H 0 0 0 0 0 0 -2.8305 -11.6942 -0.7523 H 0 0 0 0 0 0 0.7466 -11.4608 -1.2216 H 0 0 0 0 0 0 1.0474 -11.1895 0.4846 H 0 0 0 0 0 0 1.2341 -9.0490 -0.8119 H 0 0 0 0 0 0 -0.0386 -8.9638 0.3909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03200340 > 81.761 > 7.9838e-05 > 1 > ZINC03200340-1126 $$$$ ZINC03202507 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.2191 2.7507 1.6976 C 0 0 0 0 0 0 0.2486 1.2495 1.4912 C 0 0 0 0 0 0 -0.9432 0.5512 1.2131 C 0 0 0 0 0 0 -0.9192 -0.8443 1.0309 C 0 0 0 0 0 0 0.3004 -1.5497 1.1220 C 0 0 0 0 0 0 1.4920 -0.8502 1.4123 C 0 0 0 0 0 0 1.4647 0.5454 1.5947 C 0 0 0 0 0 0 0.3360 -3.0491 0.9020 C 0 0 0 0 0 0 -0.0749 -2.9848 -1.5500 C 0 0 0 0 0 0 0.5403 -3.2514 -2.9360 C 0 0 0 0 0 0 1.1158 -4.5936 -3.0311 N 0 0 0 0 0 0 1.9416 -5.0885 -1.9249 C 0 0 0 0 0 0 1.3005 -4.7919 -0.5563 C 0 0 0 0 0 0 0.2037 -5.5025 -3.4522 N 0 0 0 0 0 0 0.5265 -6.2550 -4.4459 C 0 0 0 0 0 0 -0.3494 -7.2684 -4.9768 C 0 0 0 0 0 0 0.0705 -8.0431 -5.9975 C 0 0 0 0 0 0 -0.7182 -9.1079 -6.6615 C 0 0 0 0 0 0 -2.1271 -9.1277 -6.5136 C 0 0 0 0 0 0 -2.9063 -10.1541 -7.0789 C 0 0 0 0 0 0 -2.2878 -11.1927 -7.7935 C 0 0 0 0 0 0 -0.8899 -11.1950 -7.9437 C 0 0 0 0 0 0 -0.0969 -10.1634 -7.3930 C 0 0 0 0 0 0 1.3615 -10.2402 -7.5872 N 0 3 0 0 0 0 1.9214 -11.2784 -7.2531 O 0 0 0 0 0 0 1.9345 -9.2815 -8.0952 O 0 5 0 0 0 0 0.0473 2.9837 2.7490 H 0 0 0 0 0 0 1.1626 3.2073 1.3966 H 0 0 0 0 0 0 -0.5768 3.2117 1.1116 H 0 0 0 0 0 0 -1.8810 1.0864 1.1469 H 0 0 0 0 0 0 -1.8479 -1.3587 0.8259 H 0 0 0 0 0 0 2.4361 -1.3674 1.5101 H 0 0 0 0 0 0 2.3787 1.0769 1.8238 H 0 0 0 0 0 0 0.9795 -3.4814 1.6707 H 0 0 0 0 0 0 -0.6549 -3.4835 1.0494 H 0 0 0 0 0 0 -1.0037 -3.5502 -1.4531 H 0 0 0 0 0 0 -0.3424 -1.9296 -1.4835 H 0 0 0 0 0 0 1.3330 -2.5298 -3.1403 H 0 0 0 0 0 0 -0.2071 -3.1073 -3.7199 H 0 0 0 0 0 0 2.9192 -4.6087 -1.9947 H 0 0 0 0 0 0 2.1229 -6.1601 -2.0356 H 0 0 0 0 0 0 2.0135 -5.0307 0.2346 H 0 0 0 0 0 0 0.4401 -5.4488 -0.4123 H 0 0 0 0 0 0 1.4938 -6.1672 -4.9460 H 0 0 0 0 0 0 -1.3273 -7.3848 -4.5351 H 0 0 0 0 0 0 1.0618 -7.8686 -6.3894 H 0 0 0 0 0 0 -2.6372 -8.3460 -5.9719 H 0 0 0 0 0 0 -3.9808 -10.1465 -6.9604 H 0 0 0 0 0 0 -2.8824 -11.9862 -8.2246 H 0 0 0 0 0 0 -0.4121 -11.9964 -8.4897 H 0 0 0 0 0 0 0.8544 -3.3748 -0.4499 N 0 3 0 0 0 0 1.6783 -2.8023 -0.5672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 51 52 1 0 0 0 M CHG 3 24 1 26 -1 51 1 M END > ZINC03202507 > 67.812 > 0.000107942 > 1 > ZINC03202507-1127 $$$$ ZINC03204433 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.2848 0.6195 -0.5010 C 0 0 0 0 0 0 -3.5912 1.9585 -0.3719 C 0 0 0 0 0 0 -2.1897 2.0329 -0.2710 C 0 0 0 0 0 0 -1.5501 3.2982 -0.1946 C 0 0 0 0 0 0 -2.3796 4.4333 -0.2448 C 0 0 0 0 0 0 -3.7714 4.2765 -0.3648 C 0 0 0 0 0 0 -4.3806 3.0569 -0.3615 N 0 0 0 0 0 0 -4.6413 5.4832 -0.3988 C 0 0 0 0 0 0 -4.3630 6.5634 0.1181 O 0 0 0 0 0 0 -5.8337 5.2000 -0.9481 O 0 0 0 0 0 0 -6.9943 5.8522 -0.4800 C 0 0 0 0 0 0 -7.9051 4.7338 0.0726 C 0 0 0 0 0 0 -7.9313 2.5033 1.1560 C 0 0 0 0 0 0 -7.1236 1.5194 2.0241 C 0 0 0 0 0 0 -6.7811 2.1475 3.2516 O 0 0 0 0 0 0 -5.9659 3.2977 3.0721 C 0 0 0 0 0 0 -6.7589 4.3374 2.2578 C 0 0 0 0 0 0 -0.1365 3.0524 -0.0873 C 0 0 0 0 0 0 1.0176 3.8612 0.0257 C 0 0 0 0 0 0 2.3006 3.2856 0.1106 C 0 0 0 0 0 0 2.4496 1.8863 0.0817 C 0 0 0 0 0 0 1.3156 1.0609 -0.0325 C 0 0 0 0 0 0 0.0335 1.6380 -0.1159 C 0 0 0 0 0 0 -1.2155 1.0371 -0.2363 N 0 0 0 0 0 0 -1.3712 0.0411 -0.2942 H 0 0 0 0 0 0 -3.8065 0.0267 -1.2813 H 0 0 0 0 0 0 -4.2193 0.0668 0.4360 H 0 0 0 0 0 0 -5.3341 0.7359 -0.7713 H 0 0 0 0 0 0 -1.9373 5.4196 -0.2062 H 0 0 0 0 0 0 -6.7823 6.5899 0.2959 H 0 0 0 0 0 0 -7.4809 6.3801 -1.3008 H 0 0 0 0 0 0 -8.7612 5.1630 0.5960 H 0 0 0 0 0 0 -8.3109 4.1896 -0.7823 H 0 0 0 0 0 0 -8.8885 2.7166 1.6360 H 0 0 0 0 0 0 -8.1553 2.0381 0.1944 H 0 0 0 0 0 0 -6.2211 1.1884 1.5106 H 0 0 0 0 0 0 -7.7149 0.6274 2.2340 H 0 0 0 0 0 0 -5.0304 3.0320 2.5756 H 0 0 0 0 0 0 -5.7037 3.7031 4.0501 H 0 0 0 0 0 0 -6.1422 5.2258 2.1198 H 0 0 0 0 0 0 -7.6377 4.6520 2.8242 H 0 0 0 0 0 0 0.9118 4.9357 0.0458 H 0 0 0 0 0 0 3.1722 3.9189 0.1958 H 0 0 0 0 0 0 3.4350 1.4468 0.1449 H 0 0 0 0 0 0 1.4367 -0.0122 -0.0570 H 0 0 0 0 0 0 -7.1785 3.7667 0.9492 N 0 3 0 0 0 0 -6.3287 3.5073 0.4453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 24 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03204433 > 20.0781 > 0.000109527 > 1 > ZINC03204433-1128 $$$$ ZINC03205126 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.1852 1.1318 -0.4761 C 0 0 0 0 0 0 0.6268 1.0245 1.8492 C 0 0 0 0 0 0 0.2366 -0.3903 2.3082 C 0 0 1 0 0 0 0.4124 -1.1143 1.5100 H 0 0 0 0 0 0 0.9636 -0.8484 3.5759 C 0 0 0 0 0 0 0.5481 -2.1876 3.7897 O 0 0 0 0 0 0 1.1255 -2.8052 4.9387 C 0 0 0 0 0 0 0.4087 -4.1021 5.2844 C 0 0 0 0 0 0 -0.2724 -4.8389 4.2901 C 0 0 0 0 0 0 -0.9221 -6.0450 4.6188 C 0 0 0 0 0 0 -0.8907 -6.5240 5.9424 C 0 0 0 0 0 0 -0.2063 -5.7988 6.9363 C 0 0 0 0 0 0 0.4434 -4.5930 6.6076 C 0 0 0 0 0 0 2.6204 -3.0378 4.7646 C 0 0 0 0 0 0 3.1041 -3.6898 3.6101 C 0 0 0 0 0 0 4.4858 -3.9064 3.4432 C 0 0 0 0 0 0 5.3901 -3.4732 4.4319 C 0 0 0 0 0 0 4.9123 -2.8276 5.5886 C 0 0 0 0 0 0 3.5302 -2.6120 5.7561 C 0 0 0 0 0 0 -1.1463 -0.3554 2.6037 O 0 0 0 0 0 0 -0.7637 2.9824 1.1539 C 0 0 0 0 0 0 -1.6103 3.1458 2.4427 C 0 0 0 0 0 0 -1.9520 4.6165 2.7300 C 0 0 0 0 0 0 -2.6846 5.2585 1.5451 C 0 0 0 0 0 0 -1.8676 5.1138 0.2549 C 0 0 0 0 0 0 -1.5213 3.6427 -0.0301 C 0 0 0 0 0 0 0.0833 0.0767 -0.5412 H 0 0 0 0 0 0 0.6252 1.7097 -0.9236 H 0 0 0 0 0 0 -1.0794 1.2557 -1.0880 H 0 0 0 0 0 0 1.6109 1.0312 1.3768 H 0 0 0 0 0 0 0.7199 1.6614 2.7292 H 0 0 0 0 0 0 2.0432 -0.7973 3.4255 H 0 0 0 0 0 0 0.7145 -0.2173 4.4313 H 0 0 0 0 0 0 0.9714 -2.1353 5.7872 H 0 0 0 0 0 0 -0.2945 -4.4850 3.2705 H 0 0 0 0 0 0 -1.4413 -6.6071 3.8557 H 0 0 0 0 0 0 -1.3862 -7.4509 6.1947 H 0 0 0 0 0 0 -0.1760 -6.1711 7.9506 H 0 0 0 0 0 0 0.9738 -4.0485 7.3753 H 0 0 0 0 0 0 2.4101 -4.0343 2.8572 H 0 0 0 0 0 0 4.8526 -4.4149 2.5629 H 0 0 0 0 0 0 6.4500 -3.6466 4.3087 H 0 0 0 0 0 0 5.6072 -2.5065 6.3518 H 0 0 0 0 0 0 3.1737 -2.1247 6.6521 H 0 0 0 0 0 0 -1.3314 -1.1512 3.1013 H 0 0 0 0 0 0 0.1738 3.5293 1.2766 H 0 0 0 0 0 0 -2.5389 2.5791 2.3507 H 0 0 0 0 0 0 -1.1016 2.7395 3.3166 H 0 0 0 0 0 0 -1.0406 5.1766 2.9460 H 0 0 0 0 0 0 -2.5713 4.6875 3.6259 H 0 0 0 0 0 0 -2.8732 6.3138 1.7508 H 0 0 0 0 0 0 -3.6647 4.7951 1.4186 H 0 0 0 0 0 0 -0.9524 5.7032 0.3338 H 0 0 0 0 0 0 -2.4270 5.5346 -0.5825 H 0 0 0 0 0 0 -0.9256 3.6210 -0.9434 H 0 0 0 0 0 0 -2.4438 3.0983 -0.2405 H 0 0 0 0 0 0 -0.4245 1.5410 0.9330 N 0 3 1 0 0 0 -1.2289 1.0077 1.2628 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 57 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03205126 > 3_S_20_5_2_4 > 57_S_21_2_1_58 > 46.7565 > 6.30916e-05 > 1 > 3_S_20_5_2_4 > 57_S_21_2_1_58 > 3_S_20_5_2_4 > 57_S_21_2_1_58 > ZINC03205126-1129 $$$$ ZINC03206152 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.0292 1.2580 2.0163 C 0 0 0 0 0 0 1.3134 1.2109 0.6536 C 0 0 1 0 0 0 0.8085 2.1685 0.5207 H 0 0 0 0 0 0 2.3030 1.0069 -0.5328 C 0 0 1 0 0 0 2.9358 0.1785 -0.2082 H 0 0 0 0 0 0 1.6751 0.5230 -1.8453 C 0 0 0 0 0 0 2.2680 -0.5496 -2.5514 C 0 0 0 0 0 0 1.7024 -1.0118 -3.7551 C 0 0 0 0 0 0 0.5375 -0.4093 -4.2639 C 0 0 0 0 0 0 -0.0620 0.6567 -3.5691 C 0 0 0 0 0 0 0.5043 1.1225 -2.3679 C 0 0 0 0 0 0 2.6116 3.3698 -1.3738 C 0 0 0 0 0 0 3.6056 4.5438 -1.4020 C 0 0 0 0 0 0 4.7908 4.1219 -2.0624 O 0 0 0 0 0 0 5.4497 3.0488 -1.4055 C 0 0 0 0 0 0 4.5087 1.8301 -1.3656 C 0 0 0 0 0 0 0.3010 0.1534 0.6997 N 0 0 0 0 0 0 -1.0160 0.3491 0.5473 C 0 0 0 0 0 0 -1.5102 1.4659 0.4159 O 0 0 0 0 0 0 -1.8598 -0.8880 0.5927 C 0 0 0 0 0 0 -1.4303 -2.0861 -0.0225 C 0 0 0 0 0 0 -2.2421 -3.2378 0.0138 C 0 0 0 0 0 0 -3.5028 -3.2073 0.6597 C 0 0 0 0 0 0 -3.9313 -2.0050 1.2550 C 0 0 0 0 0 0 -3.1234 -0.8522 1.2171 C 0 0 0 0 0 0 -4.3586 -4.2827 0.7451 O 0 0 0 0 0 0 -3.9746 -5.5005 0.1239 C 0 0 0 0 0 0 2.5653 0.3315 2.2280 H 0 0 0 0 0 0 2.7411 2.0804 2.0801 H 0 0 0 0 0 0 1.3090 1.4048 2.8239 H 0 0 0 0 0 0 3.1593 -1.0357 -2.1808 H 0 0 0 0 0 0 2.1569 -1.8340 -4.2909 H 0 0 0 0 0 0 0.0991 -0.7682 -5.1852 H 0 0 0 0 0 0 -0.9637 1.1117 -3.9562 H 0 0 0 0 0 0 0.0133 1.9339 -1.8484 H 0 0 0 0 0 0 2.3335 3.1316 -2.4020 H 0 0 0 0 0 0 1.6991 3.6818 -0.8652 H 0 0 0 0 0 0 3.8351 4.8962 -0.3948 H 0 0 0 0 0 0 3.1785 5.3879 -1.9452 H 0 0 0 0 0 0 5.7527 3.3495 -0.4010 H 0 0 0 0 0 0 6.3613 2.8048 -1.9527 H 0 0 0 0 0 0 4.9982 1.0120 -0.8346 H 0 0 0 0 0 0 4.3279 1.4819 -2.3847 H 0 0 0 0 0 0 0.5848 -0.8045 0.8410 H 0 0 0 0 0 0 -0.4866 -2.1301 -0.5459 H 0 0 0 0 0 0 -1.8810 -4.1332 -0.4687 H 0 0 0 0 0 0 -4.8958 -1.9680 1.7410 H 0 0 0 0 0 0 -3.4780 0.0628 1.6712 H 0 0 0 0 0 0 -3.0583 -5.8994 0.5609 H 0 0 0 0 0 0 -4.7595 -6.2422 0.2717 H 0 0 0 0 0 0 -3.8390 -5.3744 -0.9511 H 0 0 0 0 0 0 3.2166 2.1778 -0.7137 N 0 3 0 0 0 0 3.4486 2.4631 0.2272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 52 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03206152 > 2_S_17_4_1_3 > 4_R_52_2_6_5 > 42.8333 > 9.64739e-05 > 1 > 2_S_17_4_1_3 > 4_R_52_2_6_5 > 2_S_17_4_1_3 > 4_R_52_2_6_5 > ZINC03206152-1130 $$$$ ZINC03206155 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.2811 3.5795 2.4399 C 0 0 0 0 0 0 1.5435 4.1405 1.7523 C 0 0 1 0 0 0 2.3899 3.7631 2.3294 H 0 0 0 0 0 0 1.6895 3.6743 0.2610 C 0 0 2 0 0 0 0.8950 4.1910 -0.2808 H 0 0 0 0 0 0 1.4057 2.1922 0.0217 C 0 0 0 0 0 0 0.6092 1.8063 -1.0813 C 0 0 0 0 0 0 0.3599 0.4449 -1.3399 C 0 0 0 0 0 0 0.9053 -0.5437 -0.5009 C 0 0 0 0 0 0 1.6986 -0.1713 0.5994 C 0 0 0 0 0 0 1.9496 1.1892 0.8596 C 0 0 0 0 0 0 4.2381 3.6277 0.2437 C 0 0 0 0 0 0 5.4437 3.8263 -0.6915 C 0 0 0 0 0 0 5.4442 5.1602 -1.1811 O 0 0 0 0 0 0 4.2924 5.4768 -1.9482 C 0 0 0 0 0 0 3.0470 5.3569 -1.0521 C 0 0 0 0 0 0 1.4740 5.5984 1.8804 N 0 0 0 0 0 0 2.4509 6.3953 2.3308 C 0 0 0 0 0 0 3.5825 5.9850 2.5645 O 0 0 0 0 0 0 2.0694 7.8268 2.5664 C 0 0 0 0 0 0 1.0949 8.4720 1.7689 C 0 0 0 0 0 0 0.7644 9.8232 1.9974 C 0 0 0 0 0 0 1.4103 10.5573 3.0224 C 0 0 0 0 0 0 2.3905 9.9142 3.8019 C 0 0 0 0 0 0 2.7222 8.5646 3.5760 C 0 0 0 0 0 0 1.1511 11.8775 3.3149 O 0 0 0 0 0 0 0.1514 12.5516 2.5648 C 0 0 0 0 0 0 -0.6280 3.8466 1.8996 H 0 0 0 0 0 0 0.2993 2.4933 2.5266 H 0 0 0 0 0 0 0.1842 3.9626 3.4572 H 0 0 0 0 0 0 0.1700 2.5432 -1.7396 H 0 0 0 0 0 0 -0.2567 0.1532 -2.1795 H 0 0 0 0 0 0 0.7082 -1.5892 -0.6966 H 0 0 0 0 0 0 2.1082 -0.9345 1.2474 H 0 0 0 0 0 0 2.5536 1.4443 1.7192 H 0 0 0 0 0 0 4.3919 4.2240 1.1383 H 0 0 0 0 0 0 4.2176 2.5881 0.5665 H 0 0 0 0 0 0 5.4190 3.1198 -1.5230 H 0 0 0 0 0 0 6.3738 3.6465 -0.1507 H 0 0 0 0 0 0 4.2226 4.8195 -2.8168 H 0 0 0 0 0 0 4.3883 6.4951 -2.3270 H 0 0 0 0 0 0 2.1538 5.5629 -1.6437 H 0 0 0 0 0 0 3.1016 6.1248 -0.2837 H 0 0 0 0 0 0 0.5659 6.0346 1.8144 H 0 0 0 0 0 0 0.5938 7.9491 0.9690 H 0 0 0 0 0 0 0.0137 10.2805 1.3708 H 0 0 0 0 0 0 2.8943 10.4669 4.5823 H 0 0 0 0 0 0 3.4826 8.0963 4.1860 H 0 0 0 0 0 0 0.4113 12.5994 1.5066 H 0 0 0 0 0 0 -0.8227 12.0740 2.6780 H 0 0 0 0 0 0 0.0596 13.5755 2.9273 H 0 0 0 0 0 0 2.9696 4.0022 -0.4421 N 0 3 0 0 0 0 2.9260 3.3737 -1.2328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 52 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03206155 > 2_S_17_4_1_3 > 4_S_52_2_6_5 > 46.8062 > 9.99517e-05 > 1 > 2_S_17_4_1_3 > 4_S_52_2_6_5 > 2_S_17_4_1_3 > 4_S_52_2_6_5 > ZINC03206155-1131 $$$$ ZINC03208407 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.8591 -5.2164 -5.0963 C 0 0 0 0 0 0 -0.6151 -5.4106 -4.4673 C 0 0 0 0 0 0 -0.4334 -5.0187 -3.1272 C 0 0 0 0 0 0 -1.4974 -4.4254 -2.4126 C 0 0 0 0 0 0 -2.7471 -4.2408 -3.0444 C 0 0 0 0 0 0 -2.9251 -4.6348 -4.3845 C 0 0 0 0 0 0 -1.3015 -3.9817 -0.9760 C 0 0 0 0 0 0 -1.3422 -1.9858 0.4790 C 0 0 0 0 0 0 -1.2481 -0.4480 0.5274 C 0 0 0 0 0 0 0.1071 0.0336 -0.0130 C 0 0 0 0 0 0 0.3089 -0.5207 -1.4359 C 0 0 0 0 0 0 0.1939 -2.0544 -1.4560 C 0 0 0 0 0 0 0.1954 1.4910 0.0085 N 0 0 0 0 0 0 1.3539 2.1643 -0.0360 C 0 0 0 0 0 0 2.4333 1.5846 -0.1341 O 0 0 0 0 0 0 1.1545 3.5991 0.0388 C 0 0 0 0 0 0 2.2051 4.4412 0.0068 C 0 0 0 0 0 0 2.2029 5.8699 0.0677 C 0 0 0 0 0 0 3.2986 6.6936 0.0358 C 0 0 0 0 0 0 2.9570 8.0760 0.1161 C 0 0 0 0 0 0 1.6056 8.2855 0.2082 C 0 0 0 0 0 0 0.7197 6.7854 0.1985 S 0 0 0 0 0 0 -1.9986 -5.5236 -6.1240 H 0 0 0 0 0 0 0.1972 -5.8680 -5.0161 H 0 0 0 0 0 0 0.5285 -5.1848 -2.6619 H 0 0 0 0 0 0 -3.5849 -3.8091 -2.5150 H 0 0 0 0 0 0 -3.8821 -4.5004 -4.8706 H 0 0 0 0 0 0 -0.4583 -4.5070 -0.5228 H 0 0 0 0 0 0 -2.1884 -4.2809 -0.4139 H 0 0 0 0 0 0 -0.6131 -2.4219 1.1652 H 0 0 0 0 0 0 -2.3275 -2.2939 0.8337 H 0 0 0 0 0 0 -1.3792 -0.1075 1.5566 H 0 0 0 0 0 0 -2.0642 -0.0057 -0.0470 H 0 0 0 0 0 0 0.8939 -0.3616 0.6358 H 0 0 0 0 0 0 -0.4169 -0.0796 -2.1213 H 0 0 0 0 0 0 1.2920 -0.2329 -1.8148 H 0 0 0 0 0 0 1.0163 -2.4935 -0.8877 H 0 0 0 0 0 0 0.3091 -2.3965 -2.4854 H 0 0 0 0 0 0 -0.6461 2.0397 0.1024 H 0 0 0 0 0 0 0.1582 4.0063 0.1211 H 0 0 0 0 0 0 3.1935 4.0075 -0.0755 H 0 0 0 0 0 0 4.3233 6.3591 -0.0412 H 0 0 0 0 0 0 3.7054 8.8559 0.1039 H 0 0 0 0 0 0 1.0773 9.2258 0.2814 H 0 0 0 0 0 0 -1.1094 -2.5110 -0.8950 N 0 3 0 0 0 0 -1.8276 -2.1217 -1.4907 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03208407 > 24.8831 > 0.000107789 > 1 > ZINC03208407-1132 $$$$ ZINC03208667 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.2812 7.4288 -3.0167 C 0 0 0 0 0 0 -2.6028 7.1519 -0.9564 C 0 0 0 0 0 0 -0.9416 5.4200 -1.5900 C 0 0 0 0 0 0 -0.4149 4.9272 -0.3154 N 0 0 0 0 0 0 -0.5595 3.6233 0.2014 C 0 0 0 0 0 0 -1.2023 2.5036 -0.3624 C 0 0 0 0 0 0 -1.1988 1.3014 0.3812 C 0 0 0 0 0 0 -0.5699 1.2317 1.6489 C 0 0 0 0 0 0 0.0718 2.3641 2.1990 C 0 0 0 0 0 0 0.0650 3.5517 1.4470 C 0 0 0 0 0 0 0.6197 4.8624 1.7442 C 0 0 0 0 0 0 1.1838 5.2384 2.8430 N 0 0 0 0 0 0 1.5543 6.5420 2.9673 N 0 0 0 0 0 0 1.6338 7.2102 4.1269 C 0 0 0 0 0 0 1.6732 6.6533 5.2203 O 0 0 0 0 0 0 1.6391 8.7450 4.0362 C 0 0 0 0 0 0 0.9341 9.2381 2.7723 C 0 0 0 0 0 0 1.6836 9.7281 1.6824 C 0 0 0 0 0 0 1.0409 10.0857 0.4809 C 0 0 0 0 0 0 -0.3636 9.9566 0.3527 C 0 0 0 0 0 0 -1.1103 9.5022 1.4580 C 0 0 0 0 0 0 -0.4705 9.1534 2.6628 C 0 0 0 0 0 0 -1.0466 10.2182 -0.8137 O 0 0 0 0 0 0 -0.4713 11.1835 -1.6865 C 0 0 0 0 0 0 0.3154 5.6737 0.5288 C 0 0 0 0 0 0 0.6504 6.8413 0.3153 O 0 0 0 0 0 0 -2.0089 6.9461 -3.6711 H 0 0 0 0 0 0 -1.4985 8.4981 -2.9987 H 0 0 0 0 0 0 -0.2906 7.3085 -3.4583 H 0 0 0 0 0 0 -2.5662 6.8223 0.0831 H 0 0 0 0 0 0 -2.8065 8.2237 -0.9475 H 0 0 0 0 0 0 -3.4431 6.6536 -1.4422 H 0 0 0 0 0 0 -0.1539 5.2343 -2.3227 H 0 0 0 0 0 0 -1.7906 4.8116 -1.9045 H 0 0 0 0 0 0 -1.6841 2.5347 -1.3286 H 0 0 0 0 0 0 -1.6809 0.4197 -0.0192 H 0 0 0 0 0 0 -0.5800 0.3022 2.2022 H 0 0 0 0 0 0 0.5525 2.3202 3.1672 H 0 0 0 0 0 0 1.4830 7.0982 2.1194 H 0 0 0 0 0 0 1.1405 9.1559 4.9150 H 0 0 0 0 0 0 2.6706 9.0971 4.0661 H 0 0 0 0 0 0 2.7596 9.8100 1.7526 H 0 0 0 0 0 0 1.6523 10.4335 -0.3381 H 0 0 0 0 0 0 -2.1851 9.4256 1.3875 H 0 0 0 0 0 0 -1.0586 8.7966 3.4975 H 0 0 0 0 0 0 -0.1672 12.0833 -1.1486 H 0 0 0 0 0 0 0.3899 10.7772 -2.2180 H 0 0 0 0 0 0 -1.2078 11.4813 -2.4329 H 0 0 0 0 0 0 -1.3250 6.8612 -1.6495 N 0 3 0 0 0 0 -0.6019 7.3422 -1.1131 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 49 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 49 1 0 0 0 4 25 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03208667 > 61.5021 > 9.33685e-05 > 1 > ZINC03208667-1133 $$$$ ZINC03208743 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -13.5844 -2.4046 -0.6823 C 0 0 0 0 0 0 -13.8700 -1.2455 0.0631 C 0 0 0 0 0 0 -12.8659 -0.2814 0.2784 C 0 0 0 0 0 0 -11.5677 -0.4644 -0.2441 C 0 0 0 0 0 0 -11.2925 -1.6289 -0.9954 C 0 0 0 0 0 0 -12.2951 -2.5941 -1.2137 C 0 0 0 0 0 0 -10.5527 0.5673 0.0250 C 0 0 0 0 0 0 -9.2582 0.3978 0.3685 C 0 0 0 0 0 0 -8.5804 -0.9360 0.6178 C 0 0 0 0 0 0 -7.1594 -0.5494 1.0590 C 0 0 0 0 0 0 -7.1475 0.9631 0.9663 C 0 0 0 0 0 0 -8.3268 1.4884 0.5849 C 0 0 0 0 0 0 -8.6089 2.8448 0.4349 N 0 0 0 0 0 0 -7.9329 3.6979 -0.5390 C 0 0 0 0 0 0 -8.9538 4.4747 -1.3889 C 0 0 0 0 0 0 -9.8040 5.2329 -0.5329 O 0 0 0 0 0 0 -10.5530 4.3931 0.3407 C 0 0 0 0 0 0 -9.6029 3.5626 1.2300 C 0 0 0 0 0 0 -5.9216 1.7147 1.3165 C 0 0 0 0 0 0 -4.8418 1.1549 1.6828 N 0 0 0 0 0 0 -3.8067 2.0966 1.9559 N 0 0 0 0 0 0 -2.7397 1.5565 2.3916 C 0 0 0 0 0 0 -1.4911 2.2729 2.7632 C 0 0 0 0 0 0 -0.3826 1.5384 3.2369 C 0 0 0 0 0 0 0.7941 2.2211 3.5864 C 0 0 0 0 0 0 0.8274 3.6174 3.4517 C 0 0 0 0 0 0 -0.3190 4.2710 2.9728 C 0 0 0 0 0 0 -1.4464 3.6204 2.6375 N 0 0 0 0 0 0 -14.3536 -3.1449 -0.8494 H 0 0 0 0 0 0 -14.8588 -1.0958 0.4717 H 0 0 0 0 0 0 -13.0951 0.6013 0.8574 H 0 0 0 0 0 0 -10.3205 -1.7816 -1.4363 H 0 0 0 0 0 0 -12.0747 -3.4780 -1.7943 H 0 0 0 0 0 0 -10.9040 1.5729 -0.1267 H 0 0 0 0 0 0 -8.5326 -1.5313 -0.2918 H 0 0 0 0 0 0 -9.1081 -1.5028 1.3858 H 0 0 0 0 0 0 -6.3992 -0.9792 0.4056 H 0 0 0 0 0 0 -6.9564 -0.8646 2.0832 H 0 0 0 0 0 0 -7.2821 4.3978 -0.0133 H 0 0 0 0 0 0 -7.2947 3.0956 -1.1872 H 0 0 0 0 0 0 -9.5445 3.7946 -2.0050 H 0 0 0 0 0 0 -8.4372 5.1531 -2.0681 H 0 0 0 0 0 0 -11.2128 3.7535 -0.2453 H 0 0 0 0 0 0 -11.1961 5.0151 0.9636 H 0 0 0 0 0 0 -10.1737 2.8649 1.8441 H 0 0 0 0 0 0 -9.0778 4.2239 1.9204 H 0 0 0 0 0 0 -6.0124 2.8019 1.2371 H 0 0 0 0 0 0 -2.6945 0.4701 2.5192 H 0 0 0 0 0 0 -0.4333 0.4635 3.3317 H 0 0 0 0 0 0 1.6563 1.6824 3.9516 H 0 0 0 0 0 0 1.7119 4.1809 3.7093 H 0 0 0 0 0 0 -0.3305 5.3446 2.8560 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 M END > ZINC03208743 > 57.0308 > 6.87205e-05 > 1 > ZINC03208743-1134 $$$$ ZINC03208755 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.1840 -0.8048 4.6789 C 0 0 0 0 0 0 -0.6826 0.3194 4.6568 O 0 0 0 0 0 0 -1.0033 0.8895 3.4431 C 0 0 0 0 0 0 -0.5107 0.4199 2.2009 C 0 0 0 0 0 0 -0.8794 1.0491 0.9956 C 0 0 0 0 0 0 -1.7477 2.1649 1.0209 C 0 0 0 0 0 0 -2.2375 2.6350 2.2562 C 0 0 0 0 0 0 -1.8712 2.0044 3.4707 C 0 0 0 0 0 0 -2.3172 2.4154 4.7090 O 0 0 0 0 0 0 -3.1850 3.5354 4.7920 C 0 0 0 0 0 0 -2.1849 2.8575 -0.2640 C 0 0 0 0 0 0 -1.1214 1.0288 -1.5252 C 0 0 0 0 0 0 -0.3088 0.5439 -0.3176 C 0 0 0 0 0 0 -1.7670 3.1326 -2.6984 C 0 0 0 0 0 0 -0.5268 3.4174 -3.5627 C 0 0 1 0 0 0 -0.1454 2.4918 -3.9988 H 0 0 0 0 0 0 -0.7841 4.4347 -4.6829 C 0 0 0 0 0 0 0.3726 4.4203 -5.5023 O 0 0 0 0 0 0 0.4059 5.2506 -6.6014 C 0 0 0 0 0 0 -0.6405 6.1348 -6.9683 C 0 0 0 0 0 0 -0.5168 6.9484 -8.1119 C 0 0 0 0 0 0 0.6476 6.8899 -8.8997 C 0 0 0 0 0 0 1.6902 6.0155 -8.5428 C 0 0 0 0 0 0 1.5667 5.2023 -7.3999 C 0 0 0 0 0 0 0.4442 3.9534 -2.6821 O 0 0 0 0 0 0 -0.2384 -1.6458 4.1275 H 0 0 0 0 0 0 1.1664 -0.5598 4.2733 H 0 0 0 0 0 0 0.3261 -1.1269 5.7106 H 0 0 0 0 0 0 0.1599 -0.4252 2.1586 H 0 0 0 0 0 0 -2.9036 3.4843 2.2606 H 0 0 0 0 0 0 -2.7119 4.4373 4.4016 H 0 0 0 0 0 0 -4.1210 3.3555 4.2618 H 0 0 0 0 0 0 -3.4307 3.7203 5.8379 H 0 0 0 0 0 0 -2.1479 3.9381 -0.1128 H 0 0 0 0 0 0 -3.2259 2.5928 -0.4584 H 0 0 0 0 0 0 -0.5897 0.7675 -2.4408 H 0 0 0 0 0 0 -2.0847 0.5160 -1.5615 H 0 0 0 0 0 0 -0.2746 -0.5473 -0.3066 H 0 0 0 0 0 0 0.7252 0.8853 -0.3938 H 0 0 0 0 0 0 -2.5012 2.5254 -3.2311 H 0 0 0 0 0 0 -2.2539 4.0843 -2.4755 H 0 0 0 0 0 0 -1.6517 4.1296 -5.2710 H 0 0 0 0 0 0 -0.9763 5.4296 -4.2761 H 0 0 0 0 0 0 -1.5506 6.2141 -6.3949 H 0 0 0 0 0 0 -1.3164 7.6211 -8.3876 H 0 0 0 0 0 0 0.7415 7.5149 -9.7770 H 0 0 0 0 0 0 2.5855 5.9686 -9.1464 H 0 0 0 0 0 0 2.3739 4.5346 -7.1363 H 0 0 0 0 0 0 1.1380 4.3284 -3.2222 H 0 0 0 0 0 0 -1.3434 2.4918 -1.4299 N 0 3 1 0 0 0 -0.4331 2.9247 -1.2820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 50 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03208755 > 15_S_25_17_14_16 > 50_R_14_11_12_51 > 34.4112 > 5.68677e-05 > 1 > 15_S_25_17_14_16 > 50_R_14_11_12_51 > 15_S_25_17_14_16 > 50_R_14_11_12_51 > ZINC03208755-1135 $$$$ ZINC03209295 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.3900 -1.2570 -2.2891 C 0 0 0 0 0 0 -6.7984 -1.4314 -0.8142 C 0 0 0 0 0 0 -5.5061 -3.5162 -0.2778 C 0 0 0 0 0 0 -6.7316 -4.4213 -0.0671 C 0 0 0 0 0 0 -4.4904 -1.3119 0.1753 C 0 0 0 0 0 0 -4.6788 0.1017 0.7765 C 0 0 0 0 0 0 -3.4037 0.7430 1.0696 N 0 0 0 0 0 0 -2.6133 0.3867 2.0894 C 0 0 0 0 0 0 -2.8489 -0.6063 2.7746 O 0 0 0 0 0 0 -1.3623 1.1803 2.2748 C 0 0 0 0 0 0 -0.1908 0.6800 2.7597 C 0 0 0 0 0 0 0.7174 1.7231 2.7396 N 0 0 0 0 0 0 0.1308 2.8617 2.2845 N 0 0 0 0 0 0 -1.1411 2.5720 2.0529 C 0 0 0 0 0 0 -2.0201 3.6480 1.6009 C 0 0 0 0 0 0 -1.7230 4.6695 0.7358 C 0 0 0 0 0 0 -2.8158 5.5624 0.5270 C 0 0 0 0 0 0 -3.9306 5.2153 1.2457 C 0 0 0 0 0 0 -3.6537 3.7883 2.2083 S 0 0 0 0 0 0 2.0864 1.7137 3.1235 C 0 0 0 0 0 0 2.7700 0.4913 3.3244 C 0 0 0 0 0 0 4.1261 0.4849 3.7071 C 0 0 0 0 0 0 4.8134 1.6989 3.8927 C 0 0 0 0 0 0 4.1439 2.9206 3.6939 C 0 0 0 0 0 0 2.7884 2.9280 3.3109 C 0 0 0 0 0 0 -5.5151 -0.6177 -2.4081 H 0 0 0 0 0 0 -6.1855 -2.2090 -2.7795 H 0 0 0 0 0 0 -7.1990 -0.7856 -2.8496 H 0 0 0 0 0 0 -7.7272 -2.0002 -0.7659 H 0 0 0 0 0 0 -7.0626 -0.4587 -0.3985 H 0 0 0 0 0 0 -5.1273 -3.6235 -1.2954 H 0 0 0 0 0 0 -4.7140 -3.8916 0.3732 H 0 0 0 0 0 0 -7.1504 -4.3159 0.9347 H 0 0 0 0 0 0 -7.5233 -4.2311 -0.7922 H 0 0 0 0 0 0 -6.4512 -5.4694 -0.1864 H 0 0 0 0 0 0 -3.9821 -1.2474 -0.7879 H 0 0 0 0 0 0 -3.8225 -1.8856 0.8193 H 0 0 0 0 0 0 -5.2673 0.0586 1.6959 H 0 0 0 0 0 0 -5.2148 0.7553 0.0880 H 0 0 0 0 0 0 -3.1380 1.5706 0.5508 H 0 0 0 0 0 0 0.0587 -0.3151 3.0949 H 0 0 0 0 0 0 -0.7604 4.8036 0.2622 H 0 0 0 0 0 0 -2.7386 6.4237 -0.1223 H 0 0 0 0 0 0 -4.8810 5.7296 1.2929 H 0 0 0 0 0 0 2.2720 -0.4547 3.1827 H 0 0 0 0 0 0 4.6419 -0.4525 3.8580 H 0 0 0 0 0 0 5.8536 1.6942 4.1868 H 0 0 0 0 0 0 4.6687 3.8545 3.8358 H 0 0 0 0 0 0 2.2891 3.8752 3.1656 H 0 0 0 0 0 0 -5.7602 -2.0814 0.0425 N 0 3 0 0 0 0 -6.1435 -2.0933 0.9794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 50 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03209295 > 31.3284 > 5.23711e-05 > 1 > ZINC03209295-1136 $$$$ ZINC03212654 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.5741 0.1060 -0.6142 C 0 0 0 0 0 0 1.3348 -0.5272 -0.3014 O 0 0 0 0 0 0 0.1218 0.2302 -0.4705 C 0 0 0 0 0 0 0.2102 1.5325 0.3733 C 0 0 0 0 0 0 0.6664 2.7682 -0.1576 C 0 0 0 0 0 0 0.7654 3.9166 0.6517 C 0 0 0 0 0 0 0.4301 3.8509 2.0152 C 0 0 0 0 0 0 0.0086 2.6302 2.5697 C 0 0 0 0 0 0 -0.0896 1.4836 1.7584 C 0 0 0 0 0 0 -1.0724 -0.6222 0.0041 C 0 0 0 0 0 0 -2.3826 -0.0828 0.0022 C 0 0 0 0 0 0 -3.4796 -0.8528 0.4341 C 0 0 0 0 0 0 -3.2817 -2.1740 0.8754 C 0 0 0 0 0 0 -1.9859 -2.7229 0.8852 C 0 0 0 0 0 0 -0.8887 -1.9527 0.4523 C 0 0 0 0 0 0 -0.1138 0.4289 -2.0001 C 0 0 0 0 0 0 -0.5460 1.4673 -2.5043 O 0 0 0 0 0 0 0.1202 -0.6984 -2.7058 O 0 0 0 0 0 0 -0.1504 -0.7205 -4.0917 C 0 0 0 0 0 0 -0.1382 -2.1837 -4.5520 C 0 0 0 0 0 0 -0.4727 -2.3342 -6.0459 C 0 0 0 0 0 0 -1.4640 -4.6303 -5.8946 C 0 0 0 0 0 0 -1.6712 -5.7569 -6.9031 C 0 0 0 0 0 0 -1.5173 -5.0472 -8.2446 C 0 0 0 0 0 0 -0.5107 -3.9205 -7.9739 C 0 0 0 0 0 0 3.3776 -0.6244 -0.5212 H 0 0 0 0 0 0 2.6041 0.4964 -1.6314 H 0 0 0 0 0 0 2.7997 0.9168 0.0788 H 0 0 0 0 0 0 0.9603 2.8596 -1.1917 H 0 0 0 0 0 0 1.1059 4.8498 0.2263 H 0 0 0 0 0 0 0.5077 4.7314 2.6372 H 0 0 0 0 0 0 -0.2344 2.5700 3.6210 H 0 0 0 0 0 0 -0.3971 0.5551 2.2175 H 0 0 0 0 0 0 -2.5460 0.9359 -0.3223 H 0 0 0 0 0 0 -4.4719 -0.4245 0.4373 H 0 0 0 0 0 0 -4.1218 -2.7616 1.2177 H 0 0 0 0 0 0 -1.8309 -3.7330 1.2364 H 0 0 0 0 0 0 0.0981 -2.3915 0.4784 H 0 0 0 0 0 0 -1.1259 -0.2737 -4.2930 H 0 0 0 0 0 0 0.6002 -0.1332 -4.6225 H 0 0 0 0 0 0 0.8428 -2.6114 -4.3387 H 0 0 0 0 0 0 -0.8568 -2.7357 -3.9442 H 0 0 0 0 0 0 -1.4524 -1.9015 -6.2591 H 0 0 0 0 0 0 0.2522 -1.7595 -6.6260 H 0 0 0 0 0 0 -1.1614 -5.0035 -4.9145 H 0 0 0 0 0 0 -2.4007 -4.0831 -5.7670 H 0 0 0 0 0 0 -2.6380 -6.2521 -6.7939 H 0 0 0 0 0 0 -0.8959 -6.5170 -6.7883 H 0 0 0 0 0 0 -2.4765 -4.6220 -8.5465 H 0 0 0 0 0 0 -1.1960 -5.7198 -9.0421 H 0 0 0 0 0 0 -0.8172 -3.0064 -8.4868 H 0 0 0 0 0 0 0.4785 -4.1863 -8.3510 H 0 0 0 0 0 0 -0.4359 -3.7495 -6.4992 N 0 3 0 0 0 0 0.4608 -4.1314 -6.2275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 16 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03212654 > 98.5661 > 8.60684e-05 > 1 > ZINC03212654-1137 $$$$ ZINC03214794 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.9889 1.0538 -11.4142 C 0 0 0 0 0 0 1.6289 1.3740 -11.1590 O 0 0 0 0 0 0 1.1834 1.3424 -9.8567 C 0 0 0 0 0 0 -0.1679 1.6691 -9.6386 C 0 0 0 0 0 0 -0.7104 1.6633 -8.3402 C 0 0 0 0 0 0 0.0867 1.3299 -7.2287 C 0 0 0 0 0 0 1.4479 0.9999 -7.4420 C 0 0 0 0 0 0 1.9900 1.0063 -8.7426 C 0 0 0 0 0 0 -0.5263 1.3501 -5.9952 O 0 0 0 0 0 0 0.2414 1.0049 -4.8544 C 0 0 0 0 0 0 -0.7081 1.1128 -3.6529 C 0 0 1 0 0 0 -1.6463 0.6075 -3.8914 H 0 0 0 0 0 0 -0.1125 0.5530 -2.3496 C 0 0 0 0 0 0 -0.1088 1.2026 0.0564 C 0 0 0 0 0 0 -0.8693 2.0860 1.0540 C 0 0 0 0 0 0 -2.3127 1.6490 1.2217 C 0 0 0 0 0 0 -3.0454 2.0898 2.3430 C 0 0 0 0 0 0 -4.3945 1.7202 2.4958 C 0 0 0 0 0 0 -5.0175 0.9122 1.5271 C 0 0 0 0 0 0 -4.2915 0.4705 0.4049 C 0 0 0 0 0 0 -2.9375 0.8346 0.2448 C 0 0 0 0 0 0 -2.1692 0.3226 -0.9663 C 0 0 0 0 0 0 -0.9635 2.4829 -3.4032 O 0 0 0 0 0 0 3.1804 1.1267 -12.4848 H 0 0 0 0 0 0 3.6634 1.7480 -10.9112 H 0 0 0 0 0 0 3.2230 0.0337 -11.1067 H 0 0 0 0 0 0 -0.7936 1.9272 -10.4809 H 0 0 0 0 0 0 -1.7508 1.9178 -8.2017 H 0 0 0 0 0 0 2.1057 0.7373 -6.6288 H 0 0 0 0 0 0 3.0314 0.7493 -8.8621 H 0 0 0 0 0 0 1.1047 1.6630 -4.7363 H 0 0 0 0 0 0 0.6014 -0.0208 -4.9541 H 0 0 0 0 0 0 0.9174 0.9060 -2.2699 H 0 0 0 0 0 0 -0.0650 -0.5374 -2.3640 H 0 0 0 0 0 0 0.0797 0.2183 0.4894 H 0 0 0 0 0 0 0.8642 1.6550 -0.1415 H 0 0 0 0 0 0 -0.3676 2.0698 2.0235 H 0 0 0 0 0 0 -0.8656 3.1254 0.7212 H 0 0 0 0 0 0 -2.5834 2.7183 3.0923 H 0 0 0 0 0 0 -4.9547 2.0595 3.3563 H 0 0 0 0 0 0 -6.0548 0.6312 1.6486 H 0 0 0 0 0 0 -4.7875 -0.1541 -0.3252 H 0 0 0 0 0 0 -2.8088 0.4095 -1.8457 H 0 0 0 0 0 0 -1.9705 -0.7399 -0.8152 H 0 0 0 0 0 0 -1.1500 2.8943 -4.2454 H 0 0 0 0 0 0 -0.8953 1.0519 -1.1916 N 0 3 2 0 0 0 -1.1515 1.9865 -1.5042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 46 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03214794 > 11_R_23_10_13_12 > 46_R_13_22_14_47 > 25.1355 > 0.000128503 > 1 > 11_R_23_10_13_12 > 46_R_13_22_14_47 > 11_R_23_10_13_12 > 46_R_13_22_14_47 > ZINC03214794-1138 $$$$ ZINC03214795 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7921 -0.1937 1.5017 C 0 0 0 0 0 0 3.4815 -0.7407 1.4870 O 0 0 0 0 0 0 2.4283 0.0942 1.1887 C 0 0 0 0 0 0 1.1430 -0.4787 1.1875 C 0 0 0 0 0 0 0.0075 0.2989 0.8940 C 0 0 0 0 0 0 0.1312 1.6689 0.5942 C 0 0 0 0 0 0 1.4227 2.2513 0.5937 C 0 0 0 0 0 0 2.5590 1.4717 0.8881 C 0 0 0 0 0 0 -1.0324 2.3531 0.3195 O 0 0 0 0 0 0 -0.9450 3.7311 -0.0022 C 0 0 0 0 0 0 -2.3836 4.2010 -0.2595 C 0 0 2 0 0 0 -2.8820 3.4870 -0.9184 H 0 0 0 0 0 0 -2.4684 5.6211 -0.8447 C 0 0 0 0 0 0 -4.8030 5.6898 -1.7193 C 0 0 0 0 0 0 -6.2426 5.9215 -1.2429 C 0 0 0 0 0 0 -6.4478 7.3278 -0.7102 C 0 0 0 0 0 0 -7.7564 7.8374 -0.5825 C 0 0 0 0 0 0 -7.9648 9.1275 -0.0606 C 0 0 0 0 0 0 -6.8671 9.9116 0.3390 C 0 0 0 0 0 0 -5.5586 9.4076 0.2153 C 0 0 0 0 0 0 -5.3401 8.1158 -0.3089 C 0 0 0 0 0 0 -3.9125 7.6045 -0.4530 C 0 0 0 0 0 0 -3.0690 4.2506 0.9787 O 0 0 0 0 0 0 5.5058 -0.9777 1.7552 H 0 0 0 0 0 0 5.0707 0.2011 0.5238 H 0 0 0 0 0 0 4.8877 0.5930 2.2512 H 0 0 0 0 0 0 1.0304 -1.5289 1.4153 H 0 0 0 0 0 0 -0.9670 -0.1667 0.8998 H 0 0 0 0 0 0 1.5780 3.2953 0.3722 H 0 0 0 0 0 0 3.5246 1.9536 0.8775 H 0 0 0 0 0 0 -0.4805 4.3035 0.8034 H 0 0 0 0 0 0 -0.3445 3.8574 -0.9050 H 0 0 0 0 0 0 -1.7752 6.2598 -0.2933 H 0 0 0 0 0 0 -2.1519 5.6481 -1.8890 H 0 0 0 0 0 0 -4.6195 6.2402 -2.6443 H 0 0 0 0 0 0 -4.6701 4.6321 -1.9493 H 0 0 0 0 0 0 -6.4990 5.2164 -0.4502 H 0 0 0 0 0 0 -6.9407 5.7350 -2.0613 H 0 0 0 0 0 0 -8.6113 7.2442 -0.8775 H 0 0 0 0 0 0 -8.9692 9.5165 0.0367 H 0 0 0 0 0 0 -7.0324 10.9024 0.7400 H 0 0 0 0 0 0 -4.7284 10.0281 0.5236 H 0 0 0 0 0 0 -3.3542 7.8605 0.4495 H 0 0 0 0 0 0 -3.4428 8.1314 -1.2855 H 0 0 0 0 0 0 -2.8596 3.4462 1.4502 H 0 0 0 0 0 0 -3.8477 6.1398 -0.6783 N 0 3 2 0 0 0 -4.1269 5.6977 0.1957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 46 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03214795 > 11_S_23_10_13_12 > 46_R_13_22_14_47 > 25.0717 > 5.13061e-05 > 1 > 11_S_23_10_13_12 > 46_R_13_22_14_47 > 11_S_23_10_13_12 > 46_R_13_22_14_47 > ZINC03214795-1139 $$$$ ZINC03215334 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.5207 -3.6239 1.1444 C 0 0 0 0 0 0 2.9643 -3.2364 -1.2399 C 0 0 0 0 0 0 1.2979 -1.8385 -0.0842 C 0 0 0 0 0 0 1.0639 -0.8602 1.0940 C 0 0 0 0 0 0 -0.0791 0.0174 0.8641 N 0 0 0 0 0 0 -0.0885 1.0043 -0.0406 C 0 0 0 0 0 0 0.8560 1.1893 -0.8045 O 0 0 0 0 0 0 -1.3273 1.8512 -0.0403 C 0 0 0 0 0 0 -2.5796 1.2024 0.0172 C 0 0 0 0 0 0 -3.7577 1.9670 -0.0133 C 0 0 0 0 0 0 -3.7267 3.3073 -0.0834 N 0 0 0 0 0 0 -2.5484 3.9546 -0.1347 C 0 0 0 0 0 0 -1.3014 3.2714 -0.1163 C 0 0 0 0 0 0 -0.0992 4.0259 -0.1619 C 0 0 0 0 0 0 -0.1335 5.4307 -0.2302 C 0 0 0 0 0 0 -1.3663 6.1020 -0.2513 C 0 0 0 0 0 0 -2.5591 5.3601 -0.2022 C 0 0 0 0 0 0 -5.1012 1.3498 0.0263 C 0 0 0 0 0 0 -5.3444 0.1828 0.7883 C 0 0 0 0 0 0 -6.6216 -0.4132 0.8166 C 0 0 0 0 0 0 -7.6781 0.1501 0.0794 C 0 0 0 0 0 0 -7.4567 1.3108 -0.6819 C 0 0 0 0 0 0 -6.1783 1.9036 -0.7057 C 0 0 0 0 0 0 -8.9021 -0.4250 0.1039 F 0 0 0 0 0 0 1.7304 -4.3600 0.9855 H 0 0 0 0 0 0 3.4683 -4.1618 1.2089 H 0 0 0 0 0 0 2.3573 -3.1557 2.1154 H 0 0 0 0 0 0 3.0850 -2.4788 -2.0167 H 0 0 0 0 0 0 3.9215 -3.7518 -1.1429 H 0 0 0 0 0 0 2.2257 -3.9608 -1.5882 H 0 0 0 0 0 0 0.4459 -2.5124 -0.1934 H 0 0 0 0 0 0 1.3538 -1.2749 -1.0168 H 0 0 0 0 0 0 1.9479 -0.2402 1.2604 H 0 0 0 0 0 0 0.8807 -1.4000 2.0232 H 0 0 0 0 0 0 -0.8788 -0.0204 1.4817 H 0 0 0 0 0 0 -2.6523 0.1257 0.0301 H 0 0 0 0 0 0 0.8709 3.5544 -0.1510 H 0 0 0 0 0 0 0.7879 5.9973 -0.2698 H 0 0 0 0 0 0 -1.3992 7.1815 -0.3049 H 0 0 0 0 0 0 -3.5101 5.8706 -0.2161 H 0 0 0 0 0 0 -4.5504 -0.2545 1.3731 H 0 0 0 0 0 0 -6.8002 -1.3002 1.4062 H 0 0 0 0 0 0 -8.2695 1.7459 -1.2450 H 0 0 0 0 0 0 -6.0198 2.7974 -1.2925 H 0 0 0 0 0 0 2.5545 -2.6234 0.0481 N 0 3 0 0 0 0 3.2816 -1.9556 0.2729 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 45 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03215334 > -11.5933 > 0.000110788 > 1 > ZINC03215334-1140 $$$$ ZINC03215455 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.2903 -4.2226 0.6828 C 0 0 0 0 0 0 -7.4437 -3.7901 -0.4114 C 0 0 0 0 0 0 -5.9783 -1.8927 0.1651 C 0 0 0 0 0 0 -4.6146 -1.2513 -0.1509 C 0 0 0 0 0 0 -4.5194 0.2086 0.3373 C 0 0 0 0 0 0 -3.1778 0.7544 0.1698 N 0 0 0 0 0 0 -2.1299 0.4354 0.9409 C 0 0 0 0 0 0 -2.1771 -0.4660 1.7763 O 0 0 0 0 0 0 -0.8493 1.1467 0.6479 C 0 0 0 0 0 0 0.3909 0.6043 0.8043 C 0 0 0 0 0 0 1.2942 1.5690 0.3962 N 0 0 0 0 0 0 0.6474 2.7042 0.0209 N 0 0 0 0 0 0 -0.6459 2.4925 0.2202 C 0 0 0 0 0 0 -1.5714 3.5891 -0.0547 C 0 0 0 0 0 0 -1.5070 4.5104 -1.0684 C 0 0 0 0 0 0 -2.5699 5.4610 -1.0301 C 0 0 0 0 0 0 -3.4264 5.2584 0.0210 C 0 0 0 0 0 0 -2.9337 3.8998 0.9964 S 0 0 0 0 0 0 2.7129 1.4895 0.3441 C 0 0 0 0 0 0 3.3694 0.2421 0.4651 C 0 0 0 0 0 0 4.7757 0.1662 0.4156 C 0 0 0 0 0 0 5.5405 1.3352 0.2444 C 0 0 0 0 0 0 4.8980 2.5811 0.1213 C 0 0 0 0 0 0 3.4923 2.6577 0.1702 C 0 0 0 0 0 0 -5.6845 -4.1779 1.6997 H 0 0 0 0 0 0 -5.3504 -5.2596 0.3480 H 0 0 0 0 0 0 -4.2313 -3.9665 0.7236 H 0 0 0 0 0 0 -7.9658 -3.1870 -1.1562 H 0 0 0 0 0 0 -7.4717 -4.8250 -0.7572 H 0 0 0 0 0 0 -8.0047 -3.7325 0.5233 H 0 0 0 0 0 0 -6.2096 -1.7929 1.2279 H 0 0 0 0 0 0 -6.7461 -1.3277 -0.3672 H 0 0 0 0 0 0 -4.4196 -1.2852 -1.2240 H 0 0 0 0 0 0 -3.8199 -1.8281 0.3207 H 0 0 0 0 0 0 -4.7935 0.2787 1.3926 H 0 0 0 0 0 0 -5.2208 0.8423 -0.2070 H 0 0 0 0 0 0 -3.0425 1.5065 -0.4928 H 0 0 0 0 0 0 0.6854 -0.3733 1.1535 H 0 0 0 0 0 0 -0.7306 4.5319 -1.8202 H 0 0 0 0 0 0 -2.6570 6.2560 -1.7578 H 0 0 0 0 0 0 -4.2953 5.8401 0.2974 H 0 0 0 0 0 0 2.8097 -0.6711 0.5902 H 0 0 0 0 0 0 5.2701 -0.7901 0.5082 H 0 0 0 0 0 0 6.6192 1.2774 0.2070 H 0 0 0 0 0 0 5.4819 3.4807 -0.0099 H 0 0 0 0 0 0 3.0153 3.6229 0.0773 H 0 0 0 0 0 0 -6.0462 -3.3263 -0.2300 N 0 3 0 0 0 0 -5.6082 -3.3991 -1.1393 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03215455 > 33.0556 > 9.90529e-05 > 1 > ZINC03215455-1141 $$$$ ZINC03215897 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 10.2247 -0.7333 -0.6698 C 0 0 0 0 0 0 9.8697 0.1768 0.3610 O 0 0 0 0 0 0 8.7184 0.9163 0.2091 C 0 0 0 0 0 0 8.4639 1.9069 1.1759 C 0 0 0 0 0 0 7.3101 2.7105 1.0976 C 0 0 0 0 0 0 6.3741 2.5397 0.0540 C 0 0 0 0 0 0 6.6327 1.5441 -0.9144 C 0 0 0 0 0 0 7.7890 0.7411 -0.8443 C 0 0 0 0 0 0 5.1524 3.3669 -0.0136 C 0 0 0 0 0 0 3.9102 2.8305 -0.3847 C 0 0 0 0 0 0 2.7707 3.6654 -0.4407 C 0 0 0 0 0 0 2.9326 5.0434 -0.1145 C 0 0 0 0 0 0 1.8653 5.9815 -0.1236 C 0 0 0 0 0 0 2.0844 7.3286 0.2175 C 0 0 0 0 0 0 3.3696 7.7618 0.5781 C 0 0 0 0 0 0 4.4284 6.8387 0.5976 C 0 0 0 0 0 0 4.2336 5.4878 0.2567 C 0 0 0 0 0 0 5.2913 4.6598 0.3140 N 0 0 0 0 0 0 1.4714 3.0370 -0.8165 C 0 0 0 0 0 0 0.5513 3.5872 -1.4164 O 0 0 0 0 0 0 1.3888 1.7636 -0.3785 O 0 0 0 0 0 0 0.1996 1.0339 -0.6125 C 0 0 0 0 0 0 0.2937 -0.2739 0.1925 C 0 0 0 0 0 0 -0.5681 0.6394 2.3661 C 0 0 0 0 0 0 -0.3873 0.2331 3.8256 C 0 0 0 0 0 0 0.1166 -1.2033 3.7211 C 0 0 0 0 0 0 0.9184 -1.2395 2.4131 C 0 0 0 0 0 0 10.3322 -0.2270 -1.6302 H 0 0 0 0 0 0 11.1845 -1.1911 -0.4303 H 0 0 0 0 0 0 9.4916 -1.5353 -0.7630 H 0 0 0 0 0 0 9.1683 2.0572 1.9814 H 0 0 0 0 0 0 7.1413 3.4720 1.8455 H 0 0 0 0 0 0 5.9469 1.4052 -1.7363 H 0 0 0 0 0 0 7.9447 0.0005 -1.6137 H 0 0 0 0 0 0 3.8559 1.7831 -0.6400 H 0 0 0 0 0 0 0.8582 5.7114 -0.3964 H 0 0 0 0 0 0 1.2658 8.0367 0.1968 H 0 0 0 0 0 0 3.5449 8.7970 0.8370 H 0 0 0 0 0 0 5.4198 7.1654 0.8738 H 0 0 0 0 0 0 0.0941 0.8249 -1.6784 H 0 0 0 0 0 0 -0.6737 1.6116 -0.3040 H 0 0 0 0 0 0 -0.6129 -0.8661 0.0557 H 0 0 0 0 0 0 1.1158 -0.8691 -0.2096 H 0 0 0 0 0 0 -0.5525 1.7229 2.2349 H 0 0 0 0 0 0 -1.5320 0.2719 2.0074 H 0 0 0 0 0 0 -1.3069 0.3181 4.4077 H 0 0 0 0 0 0 0.3663 0.8615 4.3042 H 0 0 0 0 0 0 -0.7326 -1.8862 3.6529 H 0 0 0 0 0 0 0.7071 -1.5062 4.5877 H 0 0 0 0 0 0 0.7159 -2.1645 1.8690 H 0 0 0 0 0 0 1.9909 -1.2101 2.6142 H 0 0 0 0 0 0 0.5370 -0.0296 1.6397 N 0 3 0 0 0 0 1.3342 0.5937 1.6992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03215897 > 21.6281 > 6.94081e-05 > 1 > ZINC03215897-1142 $$$$ ZINC03217476 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.6055 7.8615 -0.6256 C 0 0 0 0 0 0 -2.8486 6.5578 -0.4775 C 0 0 0 0 0 0 -1.6130 6.3807 -1.1313 C 0 0 0 0 0 0 -0.9069 5.1702 -0.9911 C 0 0 0 0 0 0 -1.4266 4.1210 -0.2020 C 0 0 0 0 0 0 -2.6643 4.3071 0.4520 C 0 0 0 0 0 0 -3.3734 5.5168 0.3145 C 0 0 0 0 0 0 -0.6759 2.8660 -0.0636 C 0 0 0 0 0 0 -1.1039 1.5054 -0.0417 C 0 0 0 0 0 0 0.0224 0.7495 0.1116 C 0 0 0 0 0 0 1.0789 1.6371 0.1952 N 0 0 0 0 0 0 0.6415 2.9173 0.0944 N 0 0 0 0 0 0 2.4602 1.3550 0.3673 C 0 0 0 0 0 0 2.9737 0.0694 0.0765 C 0 0 0 0 0 0 4.3438 -0.2087 0.2536 C 0 0 0 0 0 0 5.2131 0.7943 0.7221 C 0 0 0 0 0 0 4.7125 2.0776 1.0105 C 0 0 0 0 0 0 3.3434 2.3569 0.8328 C 0 0 0 0 0 0 -2.4904 0.9876 -0.2409 C 0 0 0 0 0 0 -3.2958 1.5346 -0.9887 O 0 0 0 0 0 0 -2.8250 -0.0961 0.4736 N 0 0 0 0 0 0 -4.1796 -0.6406 0.4892 C 0 0 0 0 0 0 -4.5658 -1.2880 -0.8649 C 0 0 0 0 0 0 -6.9155 -0.5543 -1.1208 C 0 0 0 0 0 0 -6.2243 -2.7601 -1.9390 C 0 0 0 0 0 0 -4.2451 7.8280 -1.5077 H 0 0 0 0 0 0 -4.2309 8.0532 0.2468 H 0 0 0 0 0 0 -2.9161 8.6996 -0.7333 H 0 0 0 0 0 0 -1.1977 7.1720 -1.7390 H 0 0 0 0 0 0 0.0441 5.0444 -1.4891 H 0 0 0 0 0 0 -3.0718 3.5233 1.0709 H 0 0 0 0 0 0 -4.3176 5.6451 0.8234 H 0 0 0 0 0 0 0.1619 -0.3188 0.1601 H 0 0 0 0 0 0 2.3331 -0.7129 -0.2980 H 0 0 0 0 0 0 4.7323 -1.1908 0.0252 H 0 0 0 0 0 0 6.2647 0.5825 0.8560 H 0 0 0 0 0 0 5.3780 2.8512 1.3663 H 0 0 0 0 0 0 2.9738 3.3474 1.0581 H 0 0 0 0 0 0 -2.1421 -0.4546 1.1262 H 0 0 0 0 0 0 -4.2466 -1.3723 1.2954 H 0 0 0 0 0 0 -4.8588 0.1717 0.7537 H 0 0 0 0 0 0 -4.3611 -0.6277 -1.7094 H 0 0 0 0 0 0 -3.9242 -2.1592 -1.0108 H 0 0 0 0 0 0 -6.7184 -0.0445 -2.0661 H 0 0 0 0 0 0 -7.9551 -0.8862 -1.1325 H 0 0 0 0 0 0 -6.8264 0.1833 -0.3230 H 0 0 0 0 0 0 -5.6105 -3.6403 -1.7397 H 0 0 0 0 0 0 -7.2661 -3.0854 -1.9360 H 0 0 0 0 0 0 -5.9867 -2.4039 -2.9434 H 0 0 0 0 0 0 -5.9927 -1.7026 -0.9244 N 0 3 0 0 0 0 -6.2196 -2.1165 -0.0300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 50 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 50 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03217476 > 26.8369 > 0.000124352 > 1 > ZINC03217476-1143 $$$$ ZINC03224702 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.6509 1.1684 3.0741 C 0 0 0 0 0 0 0.7916 1.4175 1.8226 C 0 0 1 0 0 0 1.3008 0.9110 1.0001 H 0 0 0 0 0 0 -0.6507 0.8233 1.9704 C 0 0 1 0 0 0 -0.5214 -0.2371 2.1961 H 0 0 0 0 0 0 -1.4115 1.4062 3.1382 C 0 0 0 0 0 0 -1.7862 0.7440 4.2827 C 0 0 0 0 0 0 -2.5117 1.5603 5.1984 C 0 0 0 0 0 0 -2.6885 2.8391 4.7439 C 0 0 0 0 0 0 -1.9637 3.0694 3.1808 S 0 0 0 0 0 0 -0.9891 -0.0850 -0.3520 C 0 0 0 0 0 0 -2.1094 -0.0673 -1.3894 C 0 0 0 0 0 0 -3.3815 0.1965 -0.5783 C 0 0 0 0 0 0 -2.9013 0.6649 0.8034 C 0 0 0 0 0 0 0.7958 2.8547 1.5357 N 0 0 0 0 0 0 0.5142 3.4009 0.3497 C 0 0 0 0 0 0 0.2668 2.7134 -0.6372 O 0 0 0 0 0 0 0.3344 4.8865 0.3386 C 0 0 0 0 0 0 1.3507 5.7112 0.8742 C 0 0 0 0 0 0 1.2301 7.1128 0.8293 C 0 0 0 0 0 0 0.0957 7.7017 0.2433 C 0 0 0 0 0 0 -0.9230 6.8885 -0.2881 C 0 0 0 0 0 0 -0.8256 5.4795 -0.2385 C 0 0 0 0 0 0 -1.9482 4.6719 -0.7628 N 0 3 0 0 0 0 -2.4534 5.0171 -1.8225 O 0 0 0 0 0 0 -2.3468 3.7132 -0.0990 O 0 5 0 0 0 0 1.2507 1.6733 3.9550 H 0 0 0 0 0 0 2.6729 1.5224 2.9295 H 0 0 0 0 0 0 1.7120 0.1045 3.3073 H 0 0 0 0 0 0 -1.5685 -0.2917 4.5058 H 0 0 0 0 0 0 -2.8739 1.1869 6.1474 H 0 0 0 0 0 0 -3.1986 3.6591 5.2358 H 0 0 0 0 0 0 -0.0269 0.1792 -0.7919 H 0 0 0 0 0 0 -0.8972 -1.0895 0.0652 H 0 0 0 0 0 0 -2.1605 -0.9901 -1.9697 H 0 0 0 0 0 0 -1.9464 0.7519 -2.0931 H 0 0 0 0 0 0 -3.9894 -0.7055 -0.4888 H 0 0 0 0 0 0 -3.9984 0.9548 -1.0647 H 0 0 0 0 0 0 -3.1232 -0.1074 1.5424 H 0 0 0 0 0 0 -3.4129 1.5758 1.1171 H 0 0 0 0 0 0 0.9444 3.4891 2.3094 H 0 0 0 0 0 0 2.2449 5.2770 1.2998 H 0 0 0 0 0 0 2.0150 7.7399 1.2305 H 0 0 0 0 0 0 0.0069 8.7787 0.1996 H 0 0 0 0 0 0 -1.7952 7.3490 -0.7318 H 0 0 0 0 0 0 -1.4339 0.8612 0.6955 N 0 3 0 0 0 0 -1.3016 1.7868 0.2975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 46 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 46 47 1 0 0 0 M CHG 3 24 1 26 -1 46 1 M END > ZINC03224702 > 2_S_15_4_1_3 > 4_S_46_6_2_5 > 25.8402 > 9.18242e-05 > 1 > 2_S_15_4_1_3 > 4_S_46_6_2_5 > 2_S_15_4_1_3 > 4_S_46_6_2_5 > ZINC03224702-1144 $$$$ ZINC03224703 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.8246 3.8478 -1.7900 C 0 0 0 0 0 0 1.8116 5.0055 -1.6915 C 0 0 2 0 0 0 2.3543 5.9154 -1.9575 H 0 0 0 0 0 0 1.1727 5.2034 -0.2754 C 0 0 1 0 0 0 0.6335 6.1518 -0.2931 H 0 0 0 0 0 0 0.1541 4.1516 0.0772 C 0 0 0 0 0 0 -1.2105 4.3074 0.1084 C 0 0 0 0 0 0 -1.9043 3.1240 0.4939 C 0 0 0 0 0 0 -1.0613 2.0779 0.7584 C 0 0 0 0 0 0 0.6049 2.5239 0.5360 S 0 0 0 0 0 0 3.1329 6.5204 0.5919 C 0 0 0 0 0 0 3.4303 7.1238 1.9735 C 0 0 0 0 0 0 2.7634 6.1840 2.9752 C 0 0 0 0 0 0 1.6368 5.5471 2.1676 C 0 0 0 0 0 0 0.7922 4.8233 -2.7231 N 0 0 0 0 0 0 -0.0732 5.7766 -3.0889 C 0 0 0 0 0 0 -0.1201 6.8691 -2.5295 O 0 0 0 0 0 0 -0.9805 5.4326 -4.2293 C 0 0 0 0 0 0 -1.7183 4.2259 -4.1888 C 0 0 0 0 0 0 -2.6298 3.9116 -5.2147 C 0 0 0 0 0 0 -2.8184 4.8046 -6.2847 C 0 0 0 0 0 0 -2.0877 6.0069 -6.3330 C 0 0 0 0 0 0 -1.1583 6.3291 -5.3189 C 0 0 0 0 0 0 -0.3784 7.5748 -5.4398 N 0 3 0 0 0 0 -0.9929 8.6060 -5.6847 O 0 0 0 0 0 0 0.8437 7.5006 -5.3408 O 0 5 0 0 0 0 3.6296 3.9337 -1.0610 H 0 0 0 0 0 0 2.3550 2.8732 -1.6579 H 0 0 0 0 0 0 3.2975 3.8365 -2.7738 H 0 0 0 0 0 0 -1.7388 5.2198 -0.1365 H 0 0 0 0 0 0 -2.9836 3.0814 0.5622 H 0 0 0 0 0 0 -1.3224 1.0720 1.0664 H 0 0 0 0 0 0 4.0441 6.1618 0.1104 H 0 0 0 0 0 0 2.7058 7.2924 -0.0522 H 0 0 0 0 0 0 2.9860 8.1188 2.0459 H 0 0 0 0 0 0 4.4997 7.2355 2.1619 H 0 0 0 0 0 0 2.4047 6.7015 3.8670 H 0 0 0 0 0 0 3.4717 5.4200 3.3014 H 0 0 0 0 0 0 0.7745 6.2174 2.1495 H 0 0 0 0 0 0 1.3105 4.5992 2.5989 H 0 0 0 0 0 0 0.7703 3.9588 -3.2449 H 0 0 0 0 0 0 -1.6107 3.5437 -3.3570 H 0 0 0 0 0 0 -3.1972 2.9916 -5.1764 H 0 0 0 0 0 0 -3.5239 4.5692 -7.0696 H 0 0 0 0 0 0 -2.2298 6.6889 -7.1601 H 0 0 0 0 0 0 2.1867 5.3917 0.7999 N 0 3 0 0 0 0 2.7366 4.5450 0.8190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 46 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 46 47 1 0 0 0 M CHG 3 24 1 26 -1 46 1 M END > ZINC03224703 > 2_R_15_4_1_3 > 4_S_46_6_2_5 > 32.4927 > 7.37037e-05 > 1 > 2_R_15_4_1_3 > 4_S_46_6_2_5 > 2_R_15_4_1_3 > 4_S_46_6_2_5 > ZINC03224703-1145 $$$$ ZINC03224704 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.1244 4.2018 2.3888 C 0 0 0 0 0 0 1.9424 5.0734 1.9249 C 0 0 1 0 0 0 2.2829 6.1077 2.0053 H 0 0 0 0 0 0 1.4440 4.8118 0.4634 C 0 0 2 0 0 0 0.6232 5.5064 0.2707 H 0 0 0 0 0 0 0.8901 3.4251 0.2559 C 0 0 0 0 0 0 -0.4293 3.0797 0.0935 C 0 0 0 0 0 0 -0.6285 1.6840 -0.1120 C 0 0 0 0 0 0 0.5431 0.9761 -0.1175 C 0 0 0 0 0 0 1.9178 2.0116 0.1283 S 0 0 0 0 0 0 2.0569 4.9004 -1.9680 C 0 0 0 0 0 0 3.0229 5.7246 -2.8133 C 0 0 0 0 0 0 3.2605 6.9733 -1.9671 C 0 0 0 0 0 0 2.9851 6.5408 -0.5184 C 0 0 0 0 0 0 0.8405 4.9231 2.8720 N 0 0 0 0 0 0 -0.1245 5.8420 3.0053 C 0 0 0 0 0 0 -0.1239 6.8796 2.3469 O 0 0 0 0 0 0 -1.2365 5.5008 3.9509 C 0 0 0 0 0 0 -0.9239 5.0193 5.2444 C 0 0 0 0 0 0 -1.9452 4.7548 6.1764 C 0 0 0 0 0 0 -3.2889 4.9784 5.8282 C 0 0 0 0 0 0 -3.6103 5.4577 4.5444 C 0 0 0 0 0 0 -2.5976 5.7136 3.5929 C 0 0 0 0 0 0 -2.9926 6.1656 2.2454 N 0 3 0 0 0 0 -3.7954 7.0871 2.1673 O 0 0 0 0 0 0 -2.5419 5.5577 1.2768 O 0 5 0 0 0 0 3.9634 4.2415 1.6945 H 0 0 0 0 0 0 3.4977 4.5459 3.3550 H 0 0 0 0 0 0 2.8436 3.1566 2.5191 H 0 0 0 0 0 0 -1.2624 3.7683 0.1127 H 0 0 0 0 0 0 -1.6123 1.2544 -0.2490 H 0 0 0 0 0 0 0.6770 -0.0911 -0.2507 H 0 0 0 0 0 0 2.0828 3.8426 -2.2350 H 0 0 0 0 0 0 1.0362 5.2567 -2.1249 H 0 0 0 0 0 0 2.6272 5.9544 -3.8045 H 0 0 0 0 0 0 3.9598 5.1817 -2.9515 H 0 0 0 0 0 0 2.5599 7.7588 -2.2582 H 0 0 0 0 0 0 4.2666 7.3750 -2.1010 H 0 0 0 0 0 0 2.2565 7.2232 -0.0742 H 0 0 0 0 0 0 3.8897 6.5860 0.0904 H 0 0 0 0 0 0 0.7548 4.0686 3.4041 H 0 0 0 0 0 0 0.1046 4.8755 5.5441 H 0 0 0 0 0 0 -1.6991 4.3957 7.1666 H 0 0 0 0 0 0 -4.0742 4.7855 6.5461 H 0 0 0 0 0 0 -4.6450 5.6249 4.2788 H 0 0 0 0 0 0 2.4688 5.1469 -0.5652 N 0 3 0 0 0 0 3.2528 4.5336 -0.3956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 46 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 46 47 1 0 0 0 M CHG 3 24 1 26 -1 46 1 M END > ZINC03224704 > 2_S_15_4_1_3 > 4_R_46_6_2_5 > 30.4969 > 6.68486e-05 > 1 > 2_S_15_4_1_3 > 4_R_46_6_2_5 > 2_S_15_4_1_3 > 4_R_46_6_2_5 > ZINC03224704-1146 $$$$ ZINC03224705 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.9265 1.8225 -4.0021 C 0 0 0 0 0 0 -0.3186 1.1818 -3.3574 C 0 0 2 0 0 0 -1.0283 1.9894 -3.1641 H 0 0 0 0 0 0 0.0006 0.4442 -2.0091 C 0 0 2 0 0 0 1.0770 0.2607 -2.0055 H 0 0 0 0 0 0 -0.6396 -0.9128 -1.8496 C 0 0 0 0 0 0 -0.0394 -2.1375 -2.0175 C 0 0 0 0 0 0 -0.9217 -3.2335 -1.7896 C 0 0 0 0 0 0 -2.1843 -2.8343 -1.4423 C 0 0 0 0 0 0 -2.3174 -1.1019 -1.3823 S 0 0 0 0 0 0 0.4067 2.6302 -0.7905 C 0 0 0 0 0 0 0.3456 3.0728 0.6680 C 0 0 0 0 0 0 0.5520 1.7697 1.4355 C 0 0 0 0 0 0 0.0164 0.6707 0.5052 C 0 0 0 0 0 0 -0.9064 0.2981 -4.3659 N 0 0 0 0 0 0 -2.2214 0.2319 -4.6138 C 0 0 0 0 0 0 -3.0475 0.8801 -3.9762 O 0 0 0 0 0 0 -2.6290 -0.6923 -5.7180 C 0 0 0 0 0 0 -2.2000 -2.0398 -5.6859 C 0 0 0 0 0 0 -2.6253 -2.9478 -6.6741 C 0 0 0 0 0 0 -3.4906 -2.5183 -7.6964 C 0 0 0 0 0 0 -3.9232 -1.1790 -7.7341 C 0 0 0 0 0 0 -3.4932 -0.2529 -6.7576 C 0 0 0 0 0 0 -3.9319 1.1508 -6.8658 N 0 3 0 0 0 0 -5.1258 1.3586 -7.0462 O 0 0 0 0 0 0 -3.0719 2.0270 -6.8276 O 0 5 0 0 0 0 1.3874 2.5802 -3.3714 H 0 0 0 0 0 0 1.6906 1.0794 -4.2359 H 0 0 0 0 0 0 0.6645 2.3208 -4.9378 H 0 0 0 0 0 0 0.9923 -2.2955 -2.3010 H 0 0 0 0 0 0 -0.6059 -4.2639 -1.8880 H 0 0 0 0 0 0 -3.0464 -3.4535 -1.2214 H 0 0 0 0 0 0 1.4530 2.5312 -1.0855 H 0 0 0 0 0 0 -0.0711 3.3517 -1.4554 H 0 0 0 0 0 0 1.0910 3.8316 0.9139 H 0 0 0 0 0 0 -0.6371 3.4907 0.8956 H 0 0 0 0 0 0 0.0537 1.7775 2.4068 H 0 0 0 0 0 0 1.6164 1.6125 1.6208 H 0 0 0 0 0 0 -0.9027 0.2356 0.9014 H 0 0 0 0 0 0 0.7489 -0.1355 0.4276 H 0 0 0 0 0 0 -0.3030 -0.2587 -4.9532 H 0 0 0 0 0 0 -1.5667 -2.3933 -4.8842 H 0 0 0 0 0 0 -2.3027 -3.9795 -6.6415 H 0 0 0 0 0 0 -3.8260 -3.2156 -8.4517 H 0 0 0 0 0 0 -4.5849 -0.8501 -8.5236 H 0 0 0 0 0 0 -0.2533 1.3049 -0.8146 N 0 3 0 0 0 0 -1.2494 1.4846 -0.8294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 46 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 46 47 1 0 0 0 M CHG 3 24 1 26 -1 46 1 M END > ZINC03224705 > 2_R_15_4_1_3 > 4_R_46_6_2_5 > 38.7741 > 7.7347e-05 > 1 > 2_R_15_4_1_3 > 4_R_46_6_2_5 > 2_R_15_4_1_3 > 4_R_46_6_2_5 > ZINC03224705-1147 $$$$ ZINC03225613 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.3525 -1.0164 -7.3204 C 0 0 0 0 0 0 6.3638 0.2410 -6.5932 C 0 0 0 0 0 0 4.8241 0.1708 -6.5620 C 0 0 0 0 0 0 4.2091 -0.1062 -5.1741 C 0 0 0 0 0 0 5.0464 -0.9549 -4.3113 N 0 0 0 0 0 0 5.5375 -2.1829 -4.9546 C 0 0 0 0 0 0 6.9474 -1.9737 -5.5482 C 0 0 0 0 0 0 5.4938 -0.5044 -3.1076 C 0 0 0 0 0 0 5.5014 0.6919 -2.8249 O 0 0 0 0 0 0 6.0621 -1.4930 -2.1232 C 0 0 0 0 0 0 7.3265 -1.2266 -1.5523 C 0 0 0 0 0 0 7.8839 -2.1018 -0.6028 C 0 0 0 0 0 0 7.1689 -3.2433 -0.2023 C 0 0 0 0 0 0 5.8951 -3.5041 -0.7403 C 0 0 0 0 0 0 5.3229 -2.6301 -1.6992 C 0 0 0 0 0 0 4.0738 -2.8276 -2.2506 O 0 0 0 0 0 0 3.2970 -3.9455 -1.8408 C 0 0 0 0 0 0 1.9873 -4.0019 -2.6036 C 0 0 0 0 0 0 1.4480 -5.2431 -3.0032 C 0 0 0 0 0 0 0.2265 -5.2916 -3.7036 C 0 0 0 0 0 0 -0.4633 -4.1005 -4.0016 C 0 0 0 0 0 0 0.0665 -2.8602 -3.5964 C 0 0 0 0 0 0 1.2881 -2.8114 -2.8968 C 0 0 0 0 0 0 8.7679 -2.0086 -7.5051 H 0 0 0 0 0 0 8.3563 -0.4844 -8.2734 H 0 0 0 0 0 0 9.0247 -0.4914 -6.6390 H 0 0 0 0 0 0 6.7620 0.7601 -5.7184 H 0 0 0 0 0 0 6.6375 0.8566 -7.4523 H 0 0 0 0 0 0 4.4197 1.1226 -6.9127 H 0 0 0 0 0 0 4.4653 -0.5654 -7.2830 H 0 0 0 0 0 0 3.2342 -0.5838 -5.2878 H 0 0 0 0 0 0 3.9858 0.8513 -4.6977 H 0 0 0 0 0 0 5.5720 -3.0146 -4.2533 H 0 0 0 0 0 0 4.8364 -2.5150 -5.7218 H 0 0 0 0 0 0 7.6241 -1.5786 -4.7875 H 0 0 0 0 0 0 7.3462 -2.9532 -5.8190 H 0 0 0 0 0 0 7.8686 -0.3338 -1.8316 H 0 0 0 0 0 0 8.8503 -1.8891 -0.1668 H 0 0 0 0 0 0 7.5894 -3.9111 0.5367 H 0 0 0 0 0 0 5.3726 -4.3796 -0.3851 H 0 0 0 0 0 0 3.0738 -3.8807 -0.7746 H 0 0 0 0 0 0 3.8492 -4.8699 -2.0178 H 0 0 0 0 0 0 1.9647 -6.1633 -2.7713 H 0 0 0 0 0 0 -0.1868 -6.2436 -4.0054 H 0 0 0 0 0 0 -1.4047 -4.1396 -4.5315 H 0 0 0 0 0 0 -0.4704 -1.9478 -3.8132 H 0 0 0 0 0 0 1.6852 -1.8584 -2.5774 H 0 0 0 0 0 0 6.9814 -1.1049 -6.7594 N 0 3 2 0 0 0 6.4292 -1.5765 -7.4632 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03225613 > 48_R_7_2_1_49 > 80.6345 > 8.59913e-05 > 1 > 48_R_7_2_1_49 > 48_R_7_2_1_49 > ZINC03225613-1148 $$$$ ZINC03226287 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.0923 -2.1358 -4.6957 C 0 0 0 0 0 0 -0.0857 -3.8289 -2.9227 C 0 0 0 0 0 0 0.1377 -1.4543 -2.3292 C 0 0 0 0 0 0 -0.5888 -0.0863 -2.3363 C 0 0 0 0 0 0 0.1007 0.8791 -1.4913 N 0 0 0 0 0 0 1.3070 1.3796 -1.7883 C 0 0 0 0 0 0 1.9250 1.0832 -2.8118 O 0 0 0 0 0 0 1.8538 2.3090 -0.6833 C 0 0 0 0 0 0 1.1167 3.1578 -0.1793 O 0 0 0 0 0 0 3.2446 2.1125 -0.2784 C 0 0 0 0 0 0 3.9719 0.9543 -0.1312 C 0 0 0 0 0 0 5.2972 1.2724 0.2335 C 0 0 0 0 0 0 5.3621 2.6370 0.3368 C 0 0 0 0 0 0 4.0865 3.1869 0.0296 N 0 0 0 0 0 0 3.8826 4.5413 0.0585 C 0 0 0 0 0 0 4.9132 5.3897 0.3912 C 0 0 0 0 0 0 6.1916 4.8752 0.7032 C 0 0 0 0 0 0 6.4189 3.5200 0.6781 C 0 0 0 0 0 0 3.5555 -0.4409 -0.2684 C 0 0 0 0 0 0 2.6152 -0.9897 0.6278 C 0 0 0 0 0 0 2.2433 -2.3452 0.5253 C 0 0 0 0 0 0 2.8044 -3.1550 -0.4820 C 0 0 0 0 0 0 3.7344 -2.6066 -1.3876 C 0 0 0 0 0 0 4.1100 -1.2526 -1.2784 C 0 0 0 0 0 0 0.9883 -2.1611 -4.8501 H 0 0 0 0 0 0 -0.5427 -2.8644 -5.3719 H 0 0 0 0 0 0 -0.4484 -1.1530 -5.0054 H 0 0 0 0 0 0 -0.4182 -4.0728 -1.9122 H 0 0 0 0 0 0 -0.5574 -4.5426 -3.6003 H 0 0 0 0 0 0 0.9941 -3.9844 -2.9678 H 0 0 0 0 0 0 1.2034 -1.3512 -2.5419 H 0 0 0 0 0 0 0.0762 -1.8537 -1.3156 H 0 0 0 0 0 0 -1.6137 -0.1916 -1.9780 H 0 0 0 0 0 0 -0.6504 0.3344 -3.3413 H 0 0 0 0 0 0 -0.3384 1.2502 -0.6564 H 0 0 0 0 0 0 6.0980 0.5714 0.4187 H 0 0 0 0 0 0 2.8906 4.9075 -0.1808 H 0 0 0 0 0 0 4.7406 6.4626 0.4154 H 0 0 0 0 0 0 7.0011 5.5515 0.9660 H 0 0 0 0 0 0 7.3972 3.1169 0.9171 H 0 0 0 0 0 0 2.2104 -0.3754 1.4202 H 0 0 0 0 0 0 1.5539 -2.7685 1.2423 H 0 0 0 0 0 0 2.5491 -4.2037 -0.5385 H 0 0 0 0 0 0 4.1882 -3.2277 -2.1469 H 0 0 0 0 0 0 4.8389 -0.8333 -1.9584 H 0 0 0 0 0 0 -0.4415 -2.4347 -3.2830 N 0 3 0 0 0 0 -1.4473 -2.3680 -3.2022 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03226287 > 31.1251 > 0.000122048 > 1 > ZINC03226287-1149 $$$$ ZINC03227832 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.6184 3.7626 1.6483 C 0 0 0 0 0 0 2.2553 3.7742 0.1349 C 0 0 1 0 0 0 3.4955 3.2034 -0.6067 C 0 0 0 0 0 0 4.6519 4.0947 -0.4442 N 0 0 2 0 0 0 5.9036 3.9636 -1.6070 S 0 0 0 0 0 0 7.0524 4.6666 -1.0280 O 0 0 0 0 0 0 5.9610 2.5439 -1.9744 O 0 0 0 0 0 0 5.2642 4.9024 -2.9923 C 0 0 0 0 0 0 4.5583 4.2470 -4.0208 C 0 0 0 0 0 0 4.0346 4.9977 -5.0928 C 0 0 0 0 0 0 4.2250 6.3941 -5.1338 C 0 0 0 0 0 0 4.9403 7.0438 -4.1070 C 0 0 0 0 0 0 5.4589 6.2970 -3.0299 C 0 0 0 0 0 0 0.9915 2.9066 -0.0701 C 0 0 0 0 0 0 0.9451 1.8438 -1.0113 C 0 0 0 0 0 0 -0.2293 1.0888 -1.1926 C 0 0 0 0 0 0 -1.3792 1.3760 -0.4384 C 0 0 0 0 0 0 -1.3518 2.4177 0.5034 C 0 0 0 0 0 0 -0.1785 3.1733 0.6862 C 0 0 0 0 0 0 1.5302 6.2061 0.5017 C 0 0 0 0 0 0 1.6448 7.6116 -0.1177 C 0 0 0 0 0 0 0.9421 7.6865 -1.4780 C 0 0 0 0 0 0 1.4793 6.5898 -2.4031 C 0 0 0 0 0 0 1.3504 5.2059 -1.7467 C 0 0 0 0 0 0 2.8353 2.7457 1.9804 H 0 0 0 0 0 0 3.4981 4.3633 1.8804 H 0 0 0 0 0 0 1.8166 4.1206 2.2929 H 0 0 0 0 0 0 3.7601 2.2099 -0.2357 H 0 0 0 0 0 0 3.3119 3.0805 -1.6736 H 0 0 0 0 0 0 5.1124 3.9337 0.4555 H 0 0 0 0 0 0 4.4397 3.1729 -3.9949 H 0 0 0 0 0 0 3.5072 4.5018 -5.8965 H 0 0 0 0 0 0 3.8403 6.9665 -5.9677 H 0 0 0 0 0 0 5.1031 8.1121 -4.1550 H 0 0 0 0 0 0 6.0226 6.7823 -2.2450 H 0 0 0 0 0 0 1.7930 1.5599 -1.6155 H 0 0 0 0 0 0 -0.2495 0.2781 -1.9087 H 0 0 0 0 0 0 -2.2785 0.7906 -0.5753 H 0 0 0 0 0 0 -2.2348 2.6299 1.0911 H 0 0 0 0 0 0 -0.2065 3.9568 1.4276 H 0 0 0 0 0 0 0.4890 5.9997 0.7513 H 0 0 0 0 0 0 2.0850 6.2299 1.4389 H 0 0 0 0 0 0 2.6954 7.8860 -0.2312 H 0 0 0 0 0 0 1.2135 8.3519 0.5591 H 0 0 0 0 0 0 1.0939 8.6691 -1.9287 H 0 0 0 0 0 0 -0.1361 7.5725 -1.3493 H 0 0 0 0 0 0 2.5213 6.7935 -2.6499 H 0 0 0 0 0 0 0.9364 6.6056 -3.3501 H 0 0 0 0 0 0 1.7490 4.4594 -2.4333 H 0 0 0 0 0 0 0.2922 4.9698 -1.6172 H 0 0 0 0 0 0 2.0532 5.1582 -0.4267 N 0 3 0 0 0 0 3.0123 5.4287 -0.6126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03227832 > 2_S_51_3_14_1 > 24.2984 > 8.42313e-05 > 1 > 2_S_51_3_14_1 > 4_R_5_3_30 > 2_S_51_3_14_1 > 4_R_5_3_30 > ZINC03227832-1150 $$$$ ZINC03227833 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.9855 1.9063 -1.8729 C 0 0 0 0 0 0 3.4694 1.9139 -0.4000 C 0 0 2 0 0 0 4.5606 1.1767 0.4453 C 0 0 0 0 0 0 5.8908 1.7753 0.2700 N 0 0 1 0 0 0 6.5340 2.8736 1.4081 S 0 0 0 0 0 0 7.6869 3.4962 0.7530 O 0 0 0 0 0 0 5.3837 3.6767 1.8451 O 0 0 0 0 0 0 7.0954 1.8116 2.7371 C 0 0 0 0 0 0 6.3355 1.7016 3.9188 C 0 0 0 0 0 0 6.7747 0.8467 4.9499 C 0 0 0 0 0 0 7.9669 0.1102 4.7942 C 0 0 0 0 0 0 8.7256 0.2286 3.6118 C 0 0 0 0 0 0 8.2899 1.0823 2.5785 C 0 0 0 0 0 0 2.1227 1.1472 -0.3707 C 0 0 0 0 0 0 1.0921 1.4902 -1.2838 C 0 0 0 0 0 0 -0.1498 0.8283 -1.2626 C 0 0 0 0 0 0 -0.3897 -0.1901 -0.3254 C 0 0 0 0 0 0 0.6146 -0.5438 0.5910 C 0 0 0 0 0 0 1.8575 0.1174 0.5714 C 0 0 0 0 0 0 2.2752 3.4043 1.2802 C 0 0 0 0 0 0 2.3169 4.7651 1.9986 C 0 0 0 0 0 0 2.1561 5.9169 1.0027 C 0 0 0 0 0 0 3.2167 5.7979 -0.0955 C 0 0 0 0 0 0 3.1578 4.4267 -0.7929 C 0 0 0 0 0 0 3.3068 2.3777 -2.5818 H 0 0 0 0 0 0 4.9463 2.4074 -1.9944 H 0 0 0 0 0 0 4.1245 0.8820 -2.2225 H 0 0 0 0 0 0 4.3165 1.1594 1.5089 H 0 0 0 0 0 0 4.6292 0.1339 0.1286 H 0 0 0 0 0 0 6.6117 1.1530 -0.1017 H 0 0 0 0 0 0 5.4292 2.2764 4.0384 H 0 0 0 0 0 0 6.2052 0.7594 5.8650 H 0 0 0 0 0 0 8.3069 -0.5404 5.5888 H 0 0 0 0 0 0 9.6455 -0.3298 3.5033 H 0 0 0 0 0 0 8.8722 1.1891 1.6743 H 0 0 0 0 0 0 1.2234 2.2703 -2.0181 H 0 0 0 0 0 0 -0.9236 1.0985 -1.9686 H 0 0 0 0 0 0 -1.3427 -0.7016 -0.3113 H 0 0 0 0 0 0 0.4275 -1.3302 1.3099 H 0 0 0 0 0 0 2.5827 -0.2024 1.3036 H 0 0 0 0 0 0 1.2683 3.2622 0.8842 H 0 0 0 0 0 0 2.4402 2.6164 2.0161 H 0 0 0 0 0 0 3.2505 4.8814 2.5504 H 0 0 0 0 0 0 1.5231 4.8130 2.7462 H 0 0 0 0 0 0 2.2505 6.8754 1.5165 H 0 0 0 0 0 0 1.1566 5.8995 0.5643 H 0 0 0 0 0 0 4.2087 5.9539 0.3341 H 0 0 0 0 0 0 3.0785 6.5944 -0.8289 H 0 0 0 0 0 0 3.9697 4.4161 -1.5194 H 0 0 0 0 0 0 2.2242 4.3305 -1.3487 H 0 0 0 0 0 0 3.2886 3.3012 0.1806 N 0 3 0 0 0 0 4.1777 3.4816 0.6486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03227833 > 2_R_51_3_14_1 > 11.6192 > 0.000118926 > 1 > 2_R_51_3_14_1 > 4_S_5_3_30 > 2_R_51_3_14_1 > 4_S_5_3_30 > ZINC03227833-1151 $$$$ ZINC03229245 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.0537 -1.3486 -0.4631 C 0 0 0 0 0 0 1.3033 -0.4362 -1.5045 C 0 0 0 0 0 0 2.0722 0.7187 -1.2604 C 0 0 0 0 0 0 2.6057 0.9765 0.0227 C 0 0 0 0 0 0 2.3436 0.0525 1.0608 C 0 0 0 0 0 0 1.5742 -1.1027 0.8206 C 0 0 0 0 0 0 3.3926 2.1857 0.2604 C 0 0 0 0 0 0 3.2527 3.4035 -0.3655 C 0 0 0 0 0 0 4.2178 4.3673 0.1228 C 0 0 0 0 0 0 4.4755 5.7207 -0.1867 C 0 0 0 0 0 0 5.4585 6.3874 0.4491 N 0 0 0 0 0 0 6.1884 5.7390 1.3572 C 0 0 0 0 0 0 6.0752 4.4807 1.7665 N 0 0 0 0 0 0 5.0751 3.8193 1.1222 C 0 0 0 0 0 0 4.6784 2.1412 1.4428 S 0 0 0 0 0 0 3.7513 6.3862 -1.1077 N 0 0 0 0 0 0 4.0391 7.7031 -1.6553 C 0 0 0 0 0 0 3.5803 8.8270 -0.7117 C 0 0 0 0 0 0 4.0084 10.2192 -1.2041 C 0 0 0 0 0 0 2.3364 11.5851 0.0367 C 0 0 0 0 0 0 2.1629 12.6878 1.0979 C 0 0 0 0 0 0 2.8984 13.8344 0.6951 O 0 0 0 0 0 0 4.2944 13.5907 0.5982 C 0 0 0 0 0 0 4.5361 12.5202 -0.4822 C 0 0 0 0 0 0 0.4653 -2.2361 -0.6483 H 0 0 0 0 0 0 0.9075 -0.6249 -2.4920 H 0 0 0 0 0 0 2.2617 1.4017 -2.0746 H 0 0 0 0 0 0 2.7257 0.2230 2.0565 H 0 0 0 0 0 0 1.3833 -1.8009 1.6230 H 0 0 0 0 0 0 2.5109 3.6175 -1.1184 H 0 0 0 0 0 0 6.9676 6.3165 1.8327 H 0 0 0 0 0 0 3.0923 5.8105 -1.6129 H 0 0 0 0 0 0 5.1130 7.7740 -1.8401 H 0 0 0 0 0 0 3.5499 7.7968 -2.6259 H 0 0 0 0 0 0 2.4972 8.7707 -0.6010 H 0 0 0 0 0 0 4.0025 8.6548 0.2792 H 0 0 0 0 0 0 5.0756 10.1815 -1.4324 H 0 0 0 0 0 0 3.5032 10.4686 -2.1393 H 0 0 0 0 0 0 1.8783 11.9070 -0.9007 H 0 0 0 0 0 0 1.7960 10.6954 0.3616 H 0 0 0 0 0 0 2.4951 12.3490 2.0808 H 0 0 0 0 0 0 1.1103 12.9574 1.1940 H 0 0 0 0 0 0 4.6948 13.2787 1.5645 H 0 0 0 0 0 0 4.7992 14.5196 0.3297 H 0 0 0 0 0 0 5.6040 12.3029 -0.5448 H 0 0 0 0 0 0 4.2367 12.9122 -1.4565 H 0 0 0 0 0 0 3.7755 11.2777 -0.1858 N 0 3 0 0 0 0 4.1441 10.9148 0.6842 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03229245 > -5.80902 > 0.000157774 > 1 > ZINC03229245-1152 $$$$ ZINC03232092 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.9134 -0.2857 0.6338 C 0 0 0 0 0 0 2.6867 1.1956 0.3792 C 0 0 0 0 0 0 3.7128 2.0659 0.3100 C 0 0 0 0 0 0 3.5157 3.5127 0.0631 C 0 0 0 0 0 0 4.4562 4.2991 0.0009 O 0 0 0 0 0 0 2.2207 3.9255 -0.0926 O 0 0 0 0 0 0 1.1437 3.0689 -0.0291 C 0 0 0 0 0 0 1.3106 1.6866 0.2047 C 0 0 0 0 0 0 0.1740 0.8505 0.2604 C 0 0 0 0 0 0 -1.1167 1.3870 0.0846 C 0 0 0 0 0 0 -1.2897 2.7733 -0.1502 C 0 0 0 0 0 0 -0.1497 3.5989 -0.2038 C 0 0 0 0 0 0 -2.5105 3.3860 -0.3328 O 0 0 0 0 0 0 -3.6814 2.5866 -0.3034 C 0 0 0 0 0 0 -4.8587 3.5436 -0.5422 C 0 0 1 0 0 0 -4.6243 4.1961 -1.3857 H 0 0 0 0 0 0 -6.1976 2.8226 -0.7774 C 0 0 0 0 0 0 -8.5740 3.1623 -0.1075 C 0 0 0 0 0 0 -9.5176 4.2452 0.4321 C 0 0 0 0 0 0 -9.6727 5.4039 -0.5353 C 0 0 0 0 0 0 -10.7582 6.2915 -0.3865 C 0 0 0 0 0 0 -10.8975 7.3898 -1.2550 C 0 0 0 0 0 0 -9.9508 7.6075 -2.2728 C 0 0 0 0 0 0 -8.8644 6.7256 -2.4251 C 0 0 0 0 0 0 -8.7180 5.6204 -1.5599 C 0 0 0 0 0 0 -7.5466 4.6687 -1.7626 C 0 0 0 0 0 0 -5.0438 4.3293 0.6211 O 0 0 0 0 0 0 2.5324 -0.8812 -0.1964 H 0 0 0 0 0 0 3.9748 -0.5118 0.7438 H 0 0 0 0 0 0 2.4114 -0.5995 1.5495 H 0 0 0 0 0 0 4.7312 1.7290 0.4349 H 0 0 0 0 0 0 0.2797 -0.2093 0.4386 H 0 0 0 0 0 0 -1.9530 0.7074 0.1366 H 0 0 0 0 0 0 -0.2626 4.6583 -0.3824 H 0 0 0 0 0 0 -3.6361 1.8448 -1.1029 H 0 0 0 0 0 0 -3.7861 2.0611 0.6480 H 0 0 0 0 0 0 -6.2316 2.3460 -1.7589 H 0 0 0 0 0 0 -6.2833 2.0208 -0.0416 H 0 0 0 0 0 0 -9.0519 2.6160 -0.9231 H 0 0 0 0 0 0 -8.3780 2.4407 0.6871 H 0 0 0 0 0 0 -9.1419 4.6402 1.3777 H 0 0 0 0 0 0 -10.4973 3.8131 0.6447 H 0 0 0 0 0 0 -11.4898 6.1429 0.3961 H 0 0 0 0 0 0 -11.7306 8.0695 -1.1391 H 0 0 0 0 0 0 -10.0619 8.4533 -2.9376 H 0 0 0 0 0 0 -8.1510 6.9078 -3.2170 H 0 0 0 0 0 0 -6.6510 5.2582 -1.9641 H 0 0 0 0 0 0 -7.7474 4.0715 -2.6539 H 0 0 0 0 0 0 -4.1836 4.6444 0.8925 H 0 0 0 0 0 0 -7.3171 3.7800 -0.5951 N 0 3 2 0 0 0 -6.9613 4.3740 0.1514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 27 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 50 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03232092 > 15_R_27_14_17_16 > 50_R_17_26_18_51 > 31.9069 > 9.29475e-05 > 1 > 15_R_27_14_17_16 > 50_R_17_26_18_51 > 15_R_27_14_17_16 > 50_R_17_26_18_51 > ZINC03232092-1153 $$$$ ZINC03232093 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.7215 -0.4135 1.4573 C 0 0 0 0 0 0 -2.5283 1.0941 1.4403 C 0 0 0 0 0 0 -3.5417 1.9395 1.7103 C 0 0 0 0 0 0 -3.3766 3.4112 1.6997 C 0 0 0 0 0 0 -4.3055 4.1749 1.9463 O 0 0 0 0 0 0 -2.1250 3.8739 1.3979 O 0 0 0 0 0 0 -1.0623 3.0440 1.1159 C 0 0 0 0 0 0 -1.1993 1.6389 1.1204 C 0 0 0 0 0 0 -0.0791 0.8319 0.8241 C 0 0 0 0 0 0 1.1660 1.4198 0.5261 C 0 0 0 0 0 0 1.3090 2.8292 0.5204 C 0 0 0 0 0 0 0.1856 3.6254 0.8174 C 0 0 0 0 0 0 2.4848 3.4918 0.2420 O 0 0 0 0 0 0 3.6345 2.7264 -0.0797 C 0 0 0 0 0 0 4.7610 3.7367 -0.3424 C 0 0 2 0 0 0 4.3898 4.5252 -1.0003 H 0 0 0 0 0 0 6.0310 3.0998 -0.9328 C 0 0 0 0 0 0 7.2529 5.0869 -1.8163 C 0 0 0 0 0 0 8.1759 6.2183 -1.3460 C 0 0 0 0 0 0 9.4993 5.6933 -0.8200 C 0 0 0 0 0 0 10.5953 6.5721 -0.6982 C 0 0 0 0 0 0 11.8196 6.1081 -0.1825 C 0 0 0 0 0 0 11.9523 4.7656 0.2169 C 0 0 0 0 0 0 10.8612 3.8841 0.0992 C 0 0 0 0 0 0 9.6304 4.3402 -0.4188 C 0 0 0 0 0 0 8.4734 3.3592 -0.5566 C 0 0 0 0 0 0 5.1529 4.3062 0.8934 O 0 0 0 0 0 0 -2.4982 -0.8408 0.4793 H 0 0 0 0 0 0 -2.0696 -0.8762 2.1990 H 0 0 0 0 0 0 -3.7493 -0.6793 1.7080 H 0 0 0 0 0 0 -4.5257 1.5631 1.9478 H 0 0 0 0 0 0 -0.1624 -0.2448 0.8226 H 0 0 0 0 0 0 1.9916 0.7606 0.3071 H 0 0 0 0 0 0 0.2760 4.7018 0.8173 H 0 0 0 0 0 0 3.8996 2.0400 0.7271 H 0 0 0 0 0 0 3.4419 2.1405 -0.9804 H 0 0 0 0 0 0 6.2407 2.1811 -0.3810 H 0 0 0 0 0 0 5.8913 2.8104 -1.9761 H 0 0 0 0 0 0 7.6325 4.6523 -2.7431 H 0 0 0 0 0 0 6.2692 5.5005 -2.0411 H 0 0 0 0 0 0 7.6979 6.7937 -0.5512 H 0 0 0 0 0 0 8.3591 6.9152 -2.1661 H 0 0 0 0 0 0 10.5072 7.6090 -0.9931 H 0 0 0 0 0 0 12.6589 6.7838 -0.0897 H 0 0 0 0 0 0 12.8951 4.4139 0.6131 H 0 0 0 0 0 0 10.9855 2.8550 0.4072 H 0 0 0 0 0 0 8.4215 2.7473 0.3460 H 0 0 0 0 0 0 8.6902 2.6893 -1.3906 H 0 0 0 0 0 0 4.3556 4.5395 1.3654 H 0 0 0 0 0 0 7.1710 4.0353 -0.7740 N 0 3 2 0 0 0 6.9340 4.4990 0.1012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 27 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 50 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03232093 > 15_S_27_14_17_16 > 50_R_17_26_18_51 > 31.8378 > 7.31278e-05 > 1 > 15_S_27_14_17_16 > 50_R_17_26_18_51 > 15_S_27_14_17_16 > 50_R_17_26_18_51 > ZINC03232093-1154 $$$$ ZINC03237472 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.9841 -0.1793 2.3334 C 0 0 0 0 0 0 -4.7197 -0.3454 0.8317 C 0 0 0 0 0 0 -3.4051 -0.8360 0.6049 O 0 0 0 0 0 0 -2.3657 0.0057 0.4409 C 0 0 0 0 0 0 -2.4910 1.2353 0.4780 O 0 0 0 0 0 0 -1.0815 -0.6777 0.2206 C 0 0 0 0 0 0 -0.9046 -2.1006 0.1830 C 0 0 0 0 0 0 0.3676 -2.4836 -0.0252 C 0 0 0 0 0 0 1.4522 -1.1548 -0.2039 S 0 0 0 0 0 0 0.1236 -0.0062 0.0223 C 0 0 0 0 0 0 0.2795 1.3486 0.0025 N 0 0 0 0 0 0 1.3862 2.0842 -0.1860 C 0 0 0 0 0 0 2.5166 1.6499 -0.3960 O 0 0 0 0 0 0 1.2254 3.5971 -0.1449 C 0 0 0 0 0 0 2.6196 5.6568 -0.3880 C 0 0 0 0 0 0 4.0284 6.1226 -0.2857 C 0 0 0 0 0 0 4.8307 6.9096 -1.0641 C 0 0 0 0 0 0 6.0969 6.9481 -0.4170 C 0 0 0 0 0 0 5.9763 6.1777 0.7042 C 0 0 0 0 0 0 4.7197 5.6599 0.7943 O 0 0 0 0 0 0 0.5987 -3.9392 -0.0703 C 0 0 0 0 0 0 -0.8399 -4.5025 0.0432 C 0 0 0 0 0 0 -1.7865 -3.2990 0.3207 C 0 0 0 0 0 0 -6.0060 0.1570 2.5102 H 0 0 0 0 0 0 -4.8492 -1.1231 2.8624 H 0 0 0 0 0 0 -4.3123 0.5557 2.7769 H 0 0 0 0 0 0 -4.8913 0.5926 0.3012 H 0 0 0 0 0 0 -5.4248 -1.0666 0.4179 H 0 0 0 0 0 0 -0.5904 1.8478 0.1540 H 0 0 0 0 0 0 0.6517 3.9125 -1.0179 H 0 0 0 0 0 0 0.6815 3.8998 0.7514 H 0 0 0 0 0 0 2.2113 5.8984 -1.3706 H 0 0 0 0 0 0 2.0089 6.1708 0.3559 H 0 0 0 0 0 0 4.5523 7.4059 -1.9842 H 0 0 0 0 0 0 6.9881 7.4760 -0.7303 H 0 0 0 0 0 0 6.6563 5.9094 1.5028 H 0 0 0 0 0 0 1.0855 -4.2400 -0.9988 H 0 0 0 0 0 0 1.2208 -4.2559 0.7676 H 0 0 0 0 0 0 -1.1181 -4.9683 -0.9031 H 0 0 0 0 0 0 -0.9187 -5.2719 0.8121 H 0 0 0 0 0 0 -2.6155 -3.2784 -0.3876 H 0 0 0 0 0 0 -2.2063 -3.3593 1.3255 H 0 0 0 0 0 0 2.5710 4.2044 -0.1632 N 0 3 0 0 0 0 3.0980 3.7135 -0.8759 H 0 0 0 0 0 0 3.0405 3.9868 0.7051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 43 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03237472 > -4.44572 > 8.15661e-05 > 1 > ZINC03237472-1155 $$$$ ZINC03245554 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.9121 -1.6560 -0.6025 C 0 0 0 0 0 0 -0.0921 -0.7017 -0.3020 O 0 0 0 0 0 0 -0.0353 0.5133 -0.8752 C 0 0 0 0 0 0 0.8505 0.8560 -1.6590 O 0 0 0 0 0 0 -1.1585 1.4075 -0.4638 C 0 0 0 0 0 0 -2.1641 0.9854 0.4371 C 0 0 0 0 0 0 -3.2093 1.8560 0.8035 C 0 0 0 0 0 0 -3.2684 3.1673 0.2861 C 0 0 0 0 0 0 -2.2705 3.5884 -0.6252 C 0 0 0 0 0 0 -1.2268 2.7162 -0.9902 C 0 0 0 0 0 0 -4.3644 3.9787 0.6918 N 0 0 0 0 0 0 -4.4855 5.3158 0.6335 C 0 0 0 0 0 0 -3.6310 6.0946 0.2125 O 0 0 0 0 0 0 -5.7839 5.9312 1.1440 C 0 0 0 0 0 0 -5.4055 8.0333 2.4220 C 0 0 0 0 0 0 -5.0449 9.5208 2.2772 C 0 0 0 0 0 0 -6.1152 10.2910 1.4758 C 0 0 0 0 0 0 -6.3344 9.5940 0.1206 C 0 0 0 0 0 0 -6.6744 8.1029 0.2968 C 0 0 0 0 0 0 -5.7665 11.7836 1.2951 C 0 0 0 0 0 0 -5.5888 12.5095 2.6157 C 0 0 0 0 0 0 -6.7169 12.8483 3.3930 C 0 0 0 0 0 0 -6.5540 13.5124 4.6241 C 0 0 0 0 0 0 -5.2641 13.8419 5.0821 C 0 0 0 0 0 0 -4.1364 13.5102 4.3071 C 0 0 0 0 0 0 -4.2975 12.8464 3.0755 C 0 0 0 0 0 0 1.8973 -1.2882 -0.3126 H 0 0 0 0 0 0 0.7208 -2.5816 -0.0600 H 0 0 0 0 0 0 0.9262 -1.8828 -1.6695 H 0 0 0 0 0 0 -2.1443 -0.0111 0.8557 H 0 0 0 0 0 0 -3.9591 1.4974 1.4936 H 0 0 0 0 0 0 -2.2796 4.5712 -1.0711 H 0 0 0 0 0 0 -0.4722 3.0576 -1.6860 H 0 0 0 0 0 0 -5.1220 3.4649 1.1161 H 0 0 0 0 0 0 -6.5999 5.5920 0.5037 H 0 0 0 0 0 0 -5.9976 5.5812 2.1555 H 0 0 0 0 0 0 -6.2990 7.9249 3.0398 H 0 0 0 0 0 0 -4.5962 7.5163 2.9413 H 0 0 0 0 0 0 -4.0713 9.6247 1.7943 H 0 0 0 0 0 0 -4.9327 9.9547 3.2727 H 0 0 0 0 0 0 -7.0526 10.2440 2.0340 H 0 0 0 0 0 0 -5.4422 9.6995 -0.4999 H 0 0 0 0 0 0 -7.1398 10.0893 -0.4254 H 0 0 0 0 0 0 -6.7602 7.6373 -0.6868 H 0 0 0 0 0 0 -7.6446 7.9943 0.7853 H 0 0 0 0 0 0 -4.8591 11.8953 0.6992 H 0 0 0 0 0 0 -6.5547 12.2901 0.7351 H 0 0 0 0 0 0 -7.7125 12.6083 3.0489 H 0 0 0 0 0 0 -7.4187 13.7770 5.2163 H 0 0 0 0 0 0 -5.1399 14.3573 6.0242 H 0 0 0 0 0 0 -3.1477 13.7725 4.6563 H 0 0 0 0 0 0 -3.4232 12.6038 2.4887 H 0 0 0 0 0 0 -5.6327 7.4069 1.0947 N 0 3 0 0 0 0 -4.7509 7.4852 0.5858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03245554 > 20.6479 > 5.09341e-05 > 1 > ZINC03245554-1156 $$$$ ZINC03246789 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.9352 4.5603 -5.0766 C 0 0 0 0 0 0 -1.3679 5.2818 -4.0107 C 0 0 0 0 0 0 -1.2819 4.7010 -2.7304 C 0 0 0 0 0 0 -1.7612 3.3905 -2.4987 C 0 0 0 0 0 0 -2.3269 2.6744 -3.5798 C 0 0 0 0 0 0 -2.4147 3.2558 -4.8596 C 0 0 0 0 0 0 -1.6757 2.8297 -1.2658 N 0 0 0 0 0 0 -1.4468 1.3962 -1.0829 C 0 0 0 0 0 0 -0.4526 1.1184 0.0580 C 0 0 0 0 0 0 -0.9801 3.2876 1.0758 C 0 0 0 0 0 0 -1.9883 3.5785 -0.0480 C 0 0 0 0 0 0 0.0406 1.4779 2.4462 C 0 0 0 0 0 0 -0.5485 1.8310 3.8350 C 0 0 0 0 0 0 0.3421 1.3173 4.9704 C 0 0 0 0 0 0 1.3897 0.7391 4.6915 O 0 0 0 0 0 0 -0.0768 1.5300 6.2275 N 0 0 0 0 0 0 0.6189 1.1220 7.3142 N 0 0 0 0 0 0 0.1275 1.3809 8.4741 C 0 0 0 0 0 0 0.8040 0.9815 9.7181 C 0 0 0 0 0 0 2.0460 0.2854 9.6995 C 0 0 0 0 0 0 2.6859 -0.0928 10.9023 C 0 0 0 0 0 0 2.0564 0.2408 12.1107 C 0 0 0 0 0 0 0.8541 0.9147 12.1372 C 0 0 0 0 0 0 0.1978 1.3016 10.9583 C 0 0 0 0 0 0 0.4700 1.1095 13.4239 O 0 0 0 0 0 0 1.4768 0.5324 14.2171 C 0 0 0 0 0 0 2.4659 -0.0092 13.3793 O 0 0 0 0 0 0 -2.0022 5.0064 -6.0594 H 0 0 0 0 0 0 -0.9945 6.2821 -4.1780 H 0 0 0 0 0 0 -0.8230 5.2759 -1.9410 H 0 0 0 0 0 0 -2.7188 1.6777 -3.4445 H 0 0 0 0 0 0 -2.8542 2.7017 -5.6768 H 0 0 0 0 0 0 -1.0551 0.9518 -2.0003 H 0 0 0 0 0 0 -2.4034 0.9080 -0.8882 H 0 0 0 0 0 0 -0.3972 0.0416 0.2282 H 0 0 0 0 0 0 0.5473 1.4391 -0.2421 H 0 0 0 0 0 0 -0.0072 3.7092 0.8151 H 0 0 0 0 0 0 -1.3100 3.7966 1.9813 H 0 0 0 0 0 0 -2.0328 4.6526 -0.2328 H 0 0 0 0 0 0 -2.9946 3.3003 0.2702 H 0 0 0 0 0 0 0.2289 0.4018 2.4205 H 0 0 0 0 0 0 1.0148 1.9547 2.3140 H 0 0 0 0 0 0 -0.6521 2.9088 3.9587 H 0 0 0 0 0 0 -1.5376 1.3877 3.9549 H 0 0 0 0 0 0 -0.9413 2.0116 6.4232 H 0 0 0 0 0 0 -0.8210 1.9131 8.5638 H 0 0 0 0 0 0 2.5184 0.0358 8.7596 H 0 0 0 0 0 0 3.6281 -0.6209 10.8960 H 0 0 0 0 0 0 -0.7431 1.8285 11.0143 H 0 0 0 0 0 0 1.9193 1.2938 14.8609 H 0 0 0 0 0 0 1.0495 -0.2572 14.8367 H 0 0 0 0 0 0 -0.8476 1.8246 1.3048 N 0 3 0 0 0 0 -1.7735 1.4821 1.5153 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 52 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03246789 > 59.2514 > 6.18059e-05 > 1 > ZINC03246789-1157 $$$$ ZINC03253420 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.4770 13.3005 -7.2212 C 0 0 0 0 0 0 -1.0063 13.6975 -7.0273 C 0 0 0 0 0 0 -0.8641 15.1846 -6.5884 C 0 0 0 0 0 0 -0.2196 15.0501 -5.2530 C 0 0 0 0 0 0 0.1659 16.0665 -4.3642 C 0 0 0 0 0 0 0.7659 15.6804 -3.1465 C 0 0 0 0 0 0 0.9664 14.3117 -2.8434 C 0 0 0 0 0 0 0.5663 13.3010 -3.7593 C 0 0 0 0 0 0 -0.0285 13.7118 -4.9659 C 0 0 0 0 0 0 -0.4787 12.8873 -5.9591 O 0 0 0 0 0 0 0.7222 11.9484 -3.5585 O 0 0 0 0 0 0 1.1344 11.5011 -2.2822 C 0 0 0 0 0 0 1.0735 9.9711 -2.3761 C 0 0 1 0 0 0 1.6208 9.6469 -3.2642 H 0 0 0 0 0 0 1.5991 9.2414 -1.1270 C 0 0 0 0 0 0 1.7476 6.8801 -1.9298 C 0 0 0 0 0 0 0.9868 5.5383 -2.0081 C 0 0 0 0 0 0 0.5880 5.0198 -0.6923 N 0 0 0 0 0 0 -0.0621 6.0122 0.1745 C 0 0 0 0 0 0 0.6983 7.3558 0.2456 C 0 0 0 0 0 0 0.5198 3.6845 -0.4330 C 0 0 0 0 0 0 0.6001 3.1436 0.8738 C 0 0 0 0 0 0 0.5181 1.7467 1.0653 C 0 0 0 0 0 0 0.3540 0.9074 -0.0520 C 0 0 0 0 0 0 0.2773 1.4807 -1.3331 C 0 0 0 0 0 0 -0.2872 9.5872 -2.5080 O 0 0 0 0 0 0 -0.1773 13.3952 -8.2841 C 0 0 0 0 0 0 -2.9412 13.8799 -8.0199 H 0 0 0 0 0 0 -2.5702 12.2455 -7.4791 H 0 0 0 0 0 0 -3.0527 13.4692 -6.3107 H 0 0 0 0 0 0 -1.8250 15.6919 -6.4937 H 0 0 0 0 0 0 -0.2294 15.7655 -7.2588 H 0 0 0 0 0 0 0.0106 17.1091 -4.6048 H 0 0 0 0 0 0 1.0767 16.4403 -2.4432 H 0 0 0 0 0 0 1.4358 14.0700 -1.9032 H 0 0 0 0 0 0 0.4828 11.8811 -1.4927 H 0 0 0 0 0 0 2.1552 11.8315 -2.0820 H 0 0 0 0 0 0 1.2668 9.7924 -0.2446 H 0 0 0 0 0 0 2.6903 9.2290 -1.0925 H 0 0 0 0 0 0 2.7399 6.7180 -1.5035 H 0 0 0 0 0 0 1.9034 7.2651 -2.9394 H 0 0 0 0 0 0 1.6216 4.8138 -2.5223 H 0 0 0 0 0 0 0.0906 5.6520 -2.6212 H 0 0 0 0 0 0 -1.0677 6.1832 -0.2152 H 0 0 0 0 0 0 -0.2066 5.6313 1.1854 H 0 0 0 0 0 0 1.6237 7.2327 0.8122 H 0 0 0 0 0 0 0.0918 8.0819 0.7914 H 0 0 0 0 0 0 0.7439 3.7616 1.7482 H 0 0 0 0 0 0 0.5826 1.3189 2.0575 H 0 0 0 0 0 0 0.2865 -0.1683 0.0731 H 0 0 0 0 0 0 0.1453 0.8986 -2.2399 H 0 0 0 0 0 0 -0.6781 10.2037 -3.1314 H 0 0 0 0 0 0 0.8754 13.6317 -8.1260 H 0 0 0 0 0 0 -0.2400 12.3411 -8.5546 H 0 0 0 0 0 0 -0.5241 13.9786 -9.1376 H 0 0 0 0 0 0 1.0164 7.8750 -1.1069 N 0 3 0 0 0 0 0.1372 8.0893 -1.5857 H 0 0 0 0 0 0 0.3640 2.8260 -1.4703 N 0 3 0 0 0 0 0.2823 3.1835 -2.4240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 58 2 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC03253420 > 13_R_26_12_15_14 > 108.51 > 8.32889e-05 > 1 > 13_R_26_12_15_14 > 13_R_26_12_15_14 > ZINC03253420-1158 $$$$ ZINC03254726 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.1392 3.3154 3.6225 C 0 0 0 0 0 0 0.9393 2.3860 3.0346 C 0 0 0 0 0 0 -0.3504 0.2316 3.0190 C 0 0 0 0 0 0 0.5047 -0.4790 4.0817 C 0 0 0 0 0 0 -0.3396 1.6508 0.9983 C 0 0 0 0 0 0 0.5055 2.4825 0.0013 C 0 0 0 0 0 0 -0.1877 2.6875 -1.2653 N 0 0 0 0 0 0 -0.4013 1.7182 -2.1635 C 0 0 0 0 0 0 -0.0767 0.5529 -1.9461 O 0 0 0 0 0 0 -1.0605 2.1711 -3.4330 C 0 0 0 0 0 0 -2.1568 3.0531 -3.3336 C 0 0 0 0 0 0 -2.8035 3.4812 -4.5030 C 0 0 0 0 0 0 -2.4098 3.0866 -5.7244 N 0 0 0 0 0 0 -1.3692 2.2432 -5.8484 C 0 0 0 0 0 0 -0.6472 1.7468 -4.7269 C 0 0 0 0 0 0 0.4498 0.8717 -4.9436 C 0 0 0 0 0 0 0.8197 0.4898 -6.2462 C 0 0 0 0 0 0 0.1030 0.9778 -7.3503 C 0 0 0 0 0 0 -0.9804 1.8485 -7.1421 C 0 0 0 0 0 0 -3.9505 4.3870 -4.4690 C 0 0 0 0 0 0 -4.7374 4.9207 -5.4531 C 0 0 0 0 0 0 -5.7050 5.7384 -4.8053 C 0 0 0 0 0 0 -5.4393 5.6458 -3.4688 C 0 0 0 0 0 0 -4.3729 4.8273 -3.2453 O 0 0 0 0 0 0 -0.8139 2.7927 4.3008 H 0 0 0 0 0 0 0.3281 4.1132 4.2023 H 0 0 0 0 0 0 -0.7390 3.8005 2.8523 H 0 0 0 0 0 0 1.5611 2.0040 3.8444 H 0 0 0 0 0 0 1.6278 2.9750 2.4284 H 0 0 0 0 0 0 -1.2331 0.6772 3.4802 H 0 0 0 0 0 0 -0.7276 -0.5385 2.3430 H 0 0 0 0 0 0 1.4103 -0.9126 3.6552 H 0 0 0 0 0 0 0.7925 0.1822 4.8994 H 0 0 0 0 0 0 -0.0586 -1.2979 4.5328 H 0 0 0 0 0 0 -1.2493 2.1912 1.2640 H 0 0 0 0 0 0 -0.6769 0.7384 0.5047 H 0 0 0 0 0 0 1.4607 1.9923 -0.2001 H 0 0 0 0 0 0 0.7347 3.4684 0.4065 H 0 0 0 0 0 0 -0.4505 3.6204 -1.5552 H 0 0 0 0 0 0 -2.5377 3.3844 -2.3792 H 0 0 0 0 0 0 1.0284 0.4695 -4.1269 H 0 0 0 0 0 0 1.6540 -0.1821 -6.4009 H 0 0 0 0 0 0 0.3817 0.6867 -8.3537 H 0 0 0 0 0 0 -1.5339 2.2283 -7.9874 H 0 0 0 0 0 0 -4.6182 4.7339 -6.5107 H 0 0 0 0 0 0 -6.4947 6.3191 -5.2608 H 0 0 0 0 0 0 -5.8901 6.0763 -2.5859 H 0 0 0 0 0 0 0.4023 1.2483 2.2275 N 0 3 0 0 0 0 1.2121 0.7504 1.8796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03254726 > -5.70803 > 7.25917e-05 > 1 > ZINC03254726-1159 $$$$ ZINC03259323 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.8289 2.7377 6.8307 C 0 0 0 0 0 0 1.9579 2.0190 7.8117 C 0 0 0 0 0 0 1.5893 2.3992 9.0699 C 0 0 0 0 0 0 0.7728 1.3766 9.6161 C 0 0 0 0 0 0 0.6548 0.3865 8.6838 C 0 0 0 0 0 0 1.3767 0.7795 7.5607 N 0 0 0 0 0 0 1.4907 0.0301 6.3237 C 0 0 0 0 0 0 0.3696 0.4462 5.3522 C 0 0 0 0 0 0 -0.9391 -0.2293 3.3742 C 0 0 0 0 0 0 -0.9707 -1.1505 2.1412 C 0 0 0 0 0 0 0.1814 -0.8811 1.2657 N 0 0 0 0 0 0 1.4946 -0.8896 1.9300 C 0 0 0 0 0 0 1.4813 0.0282 3.1663 C 0 0 0 0 0 0 -0.0382 0.0043 -0.2107 S 0 0 0 0 0 0 -1.3355 -0.4113 -0.7574 O 0 0 0 0 0 0 1.2053 -0.1468 -0.9759 O 0 0 0 0 0 0 -0.1671 1.7034 0.3430 C 0 0 0 0 0 0 -1.4288 2.2346 0.6764 C 0 0 0 0 0 0 -1.5236 3.5588 1.1499 C 0 0 0 0 0 0 -0.3601 4.3443 1.2810 C 0 0 0 0 0 0 0.8983 3.8137 0.9308 C 0 0 0 0 0 0 0.9965 2.4898 0.4573 C 0 0 0 0 0 0 -0.0843 -0.9104 8.7801 C 0 0 0 0 0 0 2.3079 2.9239 5.8927 H 0 0 0 0 0 0 3.1369 3.7051 7.2300 H 0 0 0 0 0 0 3.7368 2.1710 6.6233 H 0 0 0 0 0 0 1.8833 3.3179 9.5593 H 0 0 0 0 0 0 0.3260 1.3674 10.6011 H 0 0 0 0 0 0 1.4420 -1.0350 6.5513 H 0 0 0 0 0 0 2.4821 0.2055 5.9076 H 0 0 0 0 0 0 0.4301 1.5146 5.1360 H 0 0 0 0 0 0 -0.5831 0.3016 5.8652 H 0 0 0 0 0 0 -1.1252 0.8059 3.0836 H 0 0 0 0 0 0 -1.7544 -0.5120 4.0430 H 0 0 0 0 0 0 -1.9044 -1.0196 1.5902 H 0 0 0 0 0 0 -0.9478 -2.2005 2.4380 H 0 0 0 0 0 0 1.7399 -1.9158 2.2087 H 0 0 0 0 0 0 2.2743 -0.5787 1.2316 H 0 0 0 0 0 0 1.3930 1.0729 2.8640 H 0 0 0 0 0 0 2.4428 -0.0638 3.6719 H 0 0 0 0 0 0 -2.3170 1.6309 0.5522 H 0 0 0 0 0 0 -2.4893 3.9811 1.3927 H 0 0 0 0 0 0 -0.4368 5.3669 1.6263 H 0 0 0 0 0 0 1.7833 4.4311 1.0054 H 0 0 0 0 0 0 1.9536 2.0803 0.1658 H 0 0 0 0 0 0 0.6009 -1.7570 8.7302 H 0 0 0 0 0 0 -0.6134 -0.9795 9.7317 H 0 0 0 0 0 0 -0.8250 -1.0098 7.9879 H 0 0 0 0 0 0 0.3647 -0.3301 4.0840 N 0 3 0 0 0 0 0.4767 -1.3052 4.3249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03259323 > 12.3112 > 7.72755e-05 > 1 > ZINC03259323-1160 $$$$ ZINC03260728 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3665 3.2933 -1.5524 C 0 0 0 0 0 0 1.3351 1.8454 -1.1050 C 0 0 0 0 0 0 0.1059 1.2351 -0.7756 C 0 0 0 0 0 0 0.0785 -0.1031 -0.3355 C 0 0 0 0 0 0 1.2823 -0.8272 -0.2333 C 0 0 0 0 0 0 2.5144 -0.2187 -0.5417 C 0 0 0 0 0 0 2.5392 1.1195 -0.9820 C 0 0 0 0 0 0 1.2426 -2.5474 0.2647 S 0 0 0 0 0 0 2.5566 -2.9100 0.8094 O 0 0 0 0 0 0 0.0035 -2.7913 1.0131 O 0 0 0 0 0 0 1.0824 -3.3939 -1.2422 N 0 0 0 0 0 0 -0.2219 -3.4431 -1.9216 C 0 0 0 0 0 0 -0.2465 -2.4720 -3.1165 C 0 0 0 0 0 0 2.1865 -2.5959 -3.3088 C 0 0 0 0 0 0 2.2536 -3.5675 -2.1164 C 0 0 0 0 0 0 0.8635 -1.8898 -5.2647 C 0 0 0 0 0 0 -0.2311 -2.3050 -6.2662 C 0 0 0 0 0 0 -0.1453 -1.4855 -7.4603 N 0 0 0 0 0 0 -0.7802 -0.2613 -7.6482 C 0 0 0 0 0 0 -0.4225 0.2030 -8.8810 C 0 0 0 0 0 0 0.4420 -0.7509 -9.4756 C 0 0 0 0 0 0 0.5998 -1.7839 -8.5973 C 0 0 0 0 0 0 1.3976 -3.0391 -8.7576 C 0 0 0 0 0 0 -1.6871 0.3636 -6.6359 C 0 0 0 0 0 0 1.4853 3.9500 -0.6896 H 0 0 0 0 0 0 2.1967 3.4768 -2.2353 H 0 0 0 0 0 0 0.4436 3.5687 -2.0639 H 0 0 0 0 0 0 -0.8155 1.7983 -0.8381 H 0 0 0 0 0 0 -0.8564 -0.5722 -0.0626 H 0 0 0 0 0 0 3.4336 -0.7757 -0.4263 H 0 0 0 0 0 0 3.4858 1.5939 -1.2037 H 0 0 0 0 0 0 -0.4091 -4.4675 -2.2479 H 0 0 0 0 0 0 -1.0237 -3.2056 -1.2192 H 0 0 0 0 0 0 -0.2179 -1.4383 -2.7688 H 0 0 0 0 0 0 -1.1972 -2.5931 -3.6363 H 0 0 0 0 0 0 2.3191 -1.5665 -2.9726 H 0 0 0 0 0 0 3.0203 -2.8088 -3.9806 H 0 0 0 0 0 0 3.1749 -3.4150 -1.5503 H 0 0 0 0 0 0 2.2854 -4.6032 -2.4588 H 0 0 0 0 0 0 0.7533 -0.8376 -4.9951 H 0 0 0 0 0 0 1.8252 -1.9649 -5.7758 H 0 0 0 0 0 0 -0.1313 -3.3530 -6.5498 H 0 0 0 0 0 0 -1.2322 -2.1982 -5.8500 H 0 0 0 0 0 0 -0.7548 1.1330 -9.3221 H 0 0 0 0 0 0 0.8941 -0.6864 -10.4561 H 0 0 0 0 0 0 0.7513 -3.9171 -8.7590 H 0 0 0 0 0 0 1.9346 -3.0325 -9.7072 H 0 0 0 0 0 0 2.1375 -3.1479 -7.9660 H 0 0 0 0 0 0 -1.1788 0.5232 -5.6860 H 0 0 0 0 0 0 -2.0377 1.3358 -6.9852 H 0 0 0 0 0 0 -2.5687 -0.2543 -6.4643 H 0 0 0 0 0 0 0.8956 -2.7280 -4.0370 N 0 3 0 0 0 0 0.8357 -3.6944 -4.3267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 52 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03260728 > 9.07623 > 0.000103399 > 1 > ZINC03260728-1161 $$$$ ZINC03264619 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.3231 0.9073 -12.8547 C 0 0 0 0 0 0 3.0704 0.8318 -11.3480 C 0 0 0 0 0 0 1.7085 1.1550 -11.1070 O 0 0 0 0 0 0 1.2519 1.1527 -9.8079 C 0 0 0 0 0 0 -0.1018 1.4821 -9.6099 C 0 0 0 0 0 0 -0.6564 1.5058 -8.3169 C 0 0 0 0 0 0 0.1308 1.1998 -7.1906 C 0 0 0 0 0 0 1.4943 0.8673 -7.3834 C 0 0 0 0 0 0 2.0486 0.8442 -8.6788 C 0 0 0 0 0 0 -0.4937 1.2478 -5.9635 O 0 0 0 0 0 0 0.2640 0.9307 -4.8081 C 0 0 0 0 0 0 -0.6966 1.0649 -3.6181 C 0 0 1 0 0 0 -1.6317 0.5524 -3.8534 H 0 0 0 0 0 0 -0.1120 0.5366 -2.2968 C 0 0 0 0 0 0 -0.1313 1.2424 0.0933 C 0 0 0 0 0 0 -0.9022 2.1474 1.0630 C 0 0 0 0 0 0 -2.3464 1.7118 1.2279 C 0 0 0 0 0 0 -3.0900 2.1773 2.3318 C 0 0 0 0 0 0 -4.4398 1.8089 2.4810 C 0 0 0 0 0 0 -5.0527 0.9774 1.5258 C 0 0 0 0 0 0 -4.3158 0.5109 0.4210 C 0 0 0 0 0 0 -2.9610 0.8737 0.2646 C 0 0 0 0 0 0 -2.1809 0.3350 -0.9272 C 0 0 0 0 0 0 -0.9565 2.4399 -3.4028 O 0 0 0 0 0 0 2.6849 0.2065 -13.3932 H 0 0 0 0 0 0 3.1166 1.9078 -13.2354 H 0 0 0 0 0 0 4.3596 0.6662 -13.0907 H 0 0 0 0 0 0 3.7263 1.5338 -10.8309 H 0 0 0 0 0 0 3.2928 -0.1744 -10.9893 H 0 0 0 0 0 0 -0.7199 1.7194 -10.4639 H 0 0 0 0 0 0 -1.6985 1.7618 -8.1941 H 0 0 0 0 0 0 2.1450 0.6249 -6.5583 H 0 0 0 0 0 0 3.0913 0.5862 -8.7822 H 0 0 0 0 0 0 1.1252 1.5928 -4.6974 H 0 0 0 0 0 0 0.6265 -0.0965 -4.8805 H 0 0 0 0 0 0 0.9166 0.8933 -2.2160 H 0 0 0 0 0 0 -0.0627 -0.5537 -2.2853 H 0 0 0 0 0 0 0.0548 0.2688 0.5509 H 0 0 0 0 0 0 0.8428 1.6918 -0.1063 H 0 0 0 0 0 0 -0.4093 2.1548 2.0371 H 0 0 0 0 0 0 -0.8972 3.1788 0.7060 H 0 0 0 0 0 0 -2.6358 2.8241 3.0703 H 0 0 0 0 0 0 -5.0084 2.1672 3.3283 H 0 0 0 0 0 0 -6.0905 0.6974 1.6445 H 0 0 0 0 0 0 -4.8041 -0.1314 -0.2989 H 0 0 0 0 0 0 -2.8126 0.4001 -1.8142 H 0 0 0 0 0 0 -1.9818 -0.7234 -0.7495 H 0 0 0 0 0 0 -1.1356 2.8312 -4.2561 H 0 0 0 0 0 0 -0.9061 1.0611 -1.1579 N 0 3 2 0 0 0 -1.1609 1.9876 -1.4947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 49 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03264619 > 12_R_24_11_14_13 > 49_R_14_23_15_50 > 23.3504 > 9.32573e-05 > 1 > 12_R_24_11_14_13 > 49_R_14_23_15_50 > 12_R_24_11_14_13 > 49_R_14_23_15_50 > ZINC03264619-1162 $$$$ ZINC03264620 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.8948 -1.1842 1.6189 C 0 0 0 0 0 0 4.8948 -0.0756 1.2862 C 0 0 0 0 0 0 3.5890 -0.6343 1.2971 O 0 0 0 0 0 0 2.5191 0.1887 1.0243 C 0 0 0 0 0 0 1.2417 -0.4010 1.0491 C 0 0 0 0 0 0 0.0899 0.3624 0.7830 C 0 0 0 0 0 0 0.1892 1.7347 0.4851 C 0 0 0 0 0 0 1.4726 2.3341 0.4584 C 0 0 0 0 0 0 2.6252 1.5686 0.7254 C 0 0 0 0 0 0 -0.9890 2.4045 0.2381 O 0 0 0 0 0 0 -0.9265 3.7845 -0.0809 C 0 0 0 0 0 0 -2.3763 4.2363 -0.3054 C 0 0 2 0 0 0 -2.8796 3.5180 -0.9558 H 0 0 0 0 0 0 -2.4921 5.6570 -0.8838 C 0 0 0 0 0 0 -4.8459 5.6981 -1.7074 C 0 0 0 0 0 0 -6.2776 5.9095 -1.1991 C 0 0 0 0 0 0 -6.4894 7.3114 -0.6574 C 0 0 0 0 0 0 -7.8013 7.8036 -0.4995 C 0 0 0 0 0 0 -8.0150 9.0893 0.0311 C 0 0 0 0 0 0 -6.9191 9.8863 0.4095 C 0 0 0 0 0 0 -5.6072 9.3997 0.2558 C 0 0 0 0 0 0 -5.3835 8.1125 -0.2774 C 0 0 0 0 0 0 -3.9529 7.6203 -0.4541 C 0 0 0 0 0 0 -3.0353 4.2732 0.9475 O 0 0 0 0 0 0 6.9158 -0.8026 1.6227 H 0 0 0 0 0 0 5.6925 -1.6103 2.6018 H 0 0 0 0 0 0 5.8410 -1.9908 0.8875 H 0 0 0 0 0 0 5.1231 0.3411 0.3040 H 0 0 0 0 0 0 4.9740 0.7231 2.0254 H 0 0 0 0 0 0 1.1481 -1.4533 1.2759 H 0 0 0 0 0 0 -0.8780 -0.1161 0.8086 H 0 0 0 0 0 0 1.6094 3.3807 0.2371 H 0 0 0 0 0 0 3.5837 2.0636 0.6953 H 0 0 0 0 0 0 -0.4521 4.3604 0.7163 H 0 0 0 0 0 0 -0.3474 3.9214 -0.9961 H 0 0 0 0 0 0 -1.7954 6.3029 -0.3454 H 0 0 0 0 0 0 -2.1987 5.6914 -1.9347 H 0 0 0 0 0 0 -4.6896 6.2537 -2.6342 H 0 0 0 0 0 0 -4.7043 4.6430 -1.9438 H 0 0 0 0 0 0 -6.5076 5.1987 -0.4034 H 0 0 0 0 0 0 -6.9908 5.7166 -2.0028 H 0 0 0 0 0 0 -8.6547 7.2003 -0.7780 H 0 0 0 0 0 0 -9.0220 9.4648 0.1514 H 0 0 0 0 0 0 -7.0885 10.8736 0.8173 H 0 0 0 0 0 0 -4.7786 10.0300 0.5481 H 0 0 0 0 0 0 -3.3784 7.8806 0.4369 H 0 0 0 0 0 0 -3.5081 8.1558 -1.2948 H 0 0 0 0 0 0 -2.8050 3.4702 1.4117 H 0 0 0 0 0 0 -3.8740 6.1572 -0.6858 N 0 3 2 0 0 0 -4.1284 5.7087 0.1925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 49 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03264620 > 12_S_24_11_14_13 > 49_R_14_23_15_50 > 23.2866 > 5.16556e-05 > 1 > 12_S_24_11_14_13 > 49_R_14_23_15_50 > 12_S_24_11_14_13 > 49_R_14_23_15_50 > ZINC03264620-1163 $$$$ ZINC03264672 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.4958 2.7035 -5.8389 C 0 0 0 0 0 0 -1.4459 1.1703 -5.9084 C 0 0 0 0 0 0 -0.3495 0.6732 -6.8958 C 0 0 0 0 0 0 0.5614 -0.0798 -5.9902 C 0 0 0 0 0 0 1.7443 -0.7635 -6.3140 C 0 0 0 0 0 0 2.4376 -1.4068 -5.2665 C 0 0 0 0 0 0 1.9467 -1.3564 -3.9391 C 0 0 0 0 0 0 0.7469 -0.6569 -3.6356 C 0 0 0 0 0 0 0.0746 -0.0252 -4.6976 C 0 0 0 0 0 0 -1.0846 0.6925 -4.5990 O 0 0 0 0 0 0 0.1899 -0.5536 -2.3808 O 0 0 0 0 0 0 0.9134 -1.0667 -1.2786 C 0 0 0 0 0 0 0.0755 -0.7102 -0.0435 C 0 0 1 0 0 0 -0.9634 -1.0047 -0.2102 H 0 0 0 0 0 0 0.6018 -1.3281 1.2585 C 0 0 0 0 0 0 0.6056 -0.8140 3.7006 C 0 0 0 0 0 0 -0.1843 -0.0606 4.7470 C 0 0 0 0 0 0 0.0733 1.3084 4.9778 C 0 0 0 0 0 0 -0.6783 2.0154 5.9359 C 0 0 0 0 0 0 -1.6874 1.3589 6.6653 C 0 0 0 0 0 0 -1.9449 -0.0065 6.4397 C 0 0 0 0 0 0 -1.1957 -0.7170 5.4820 C 0 0 0 0 0 0 0.1384 0.6913 0.1492 O 0 0 0 0 0 0 -2.8237 0.5823 -6.2460 C 0 0 0 0 0 0 -1.7655 3.1359 -6.8028 H 0 0 0 0 0 0 -2.2293 3.0406 -5.1061 H 0 0 0 0 0 0 -0.5287 3.1146 -5.5479 H 0 0 0 0 0 0 0.1883 1.4908 -7.3772 H 0 0 0 0 0 0 -0.7442 0.0132 -7.6691 H 0 0 0 0 0 0 2.1111 -0.7969 -7.3303 H 0 0 0 0 0 0 3.3507 -1.9429 -5.4831 H 0 0 0 0 0 0 2.5112 -1.8675 -3.1755 H 0 0 0 0 0 0 1.9148 -0.6356 -1.2180 H 0 0 0 0 0 0 1.0073 -2.1500 -1.3719 H 0 0 0 0 0 0 0.4182 -2.4033 1.2925 H 0 0 0 0 0 0 1.6820 -1.1799 1.3190 H 0 0 0 0 0 0 0.6577 -1.8717 3.9653 H 0 0 0 0 0 0 1.6298 -0.4371 3.6687 H 0 0 0 0 0 0 0.8477 1.8313 4.4334 H 0 0 0 0 0 0 -0.4804 3.0630 6.1187 H 0 0 0 0 0 0 -2.2608 1.9023 7.4041 H 0 0 0 0 0 0 -2.7164 -0.5070 7.0092 H 0 0 0 0 0 0 -1.4055 -1.7669 5.3315 H 0 0 0 0 0 0 -0.0132 1.0946 -0.7051 H 0 0 0 0 0 0 -2.7961 -0.5077 -6.2432 H 0 0 0 0 0 0 -3.5734 0.8928 -5.5180 H 0 0 0 0 0 0 -3.1626 0.9047 -7.2310 H 0 0 0 0 0 0 -0.0481 -0.6433 2.3928 N 0 3 0 0 0 0 -1.0205 -0.9030 2.4552 H 0 0 0 0 0 0 -0.0212 0.3365 2.1211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03264672 > 13_R_23_12_15_14 > 9.95274 > 7.56869e-05 > 1 > 13_R_23_12_15_14 > 13_R_23_12_15_14 > ZINC03264672-1164 $$$$ ZINC03264951 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.8446 -0.2375 4.4607 C 0 0 0 0 0 0 -1.5532 0.8600 3.4571 C 0 0 0 0 0 0 -0.8686 0.5554 2.2643 C 0 0 0 0 0 0 -0.5896 1.5692 1.3259 C 0 0 0 0 0 0 -1.0014 2.8920 1.5937 C 0 0 0 0 0 0 -1.6847 3.2151 2.7824 C 0 0 0 0 0 0 -1.9585 2.1851 3.7169 C 0 0 0 0 0 0 -2.0425 4.5348 2.9524 O 0 0 0 0 0 0 -2.7400 4.8961 4.1320 C 0 0 0 0 0 0 -2.9969 6.4054 4.0279 C 0 0 1 0 0 0 -3.3895 6.6339 3.0349 H 0 0 0 0 0 0 -3.9420 6.9410 5.1167 C 0 0 0 0 0 0 -4.0677 8.9749 6.5510 C 0 0 0 0 0 0 -3.5257 10.4075 6.6385 C 0 0 0 0 0 0 -3.9737 11.2620 5.4674 C 0 0 0 0 0 0 -3.8920 12.6666 5.5617 C 0 0 0 0 0 0 -4.2726 13.4716 4.4722 C 0 0 0 0 0 0 -4.7326 12.8764 3.2833 C 0 0 0 0 0 0 -4.8148 11.4748 3.1829 C 0 0 0 0 0 0 -4.4372 10.6598 4.2713 C 0 0 0 0 0 0 -4.5593 9.1472 4.1437 C 0 0 0 0 0 0 -1.7681 7.0837 4.2141 O 0 0 0 0 0 0 0.1500 1.2325 0.0380 C 0 0 0 0 0 0 1.4992 1.9620 -0.0437 C 0 0 0 0 0 0 -0.7196 1.5048 -1.1984 C 0 0 0 0 0 0 -1.0303 -0.3147 5.1817 H 0 0 0 0 0 0 -2.7688 -0.0387 5.0037 H 0 0 0 0 0 0 -1.9514 -1.2021 3.9629 H 0 0 0 0 0 0 -0.5558 -0.4611 2.0698 H 0 0 0 0 0 0 -0.7897 3.6714 0.8769 H 0 0 0 0 0 0 -2.4766 2.3829 4.6418 H 0 0 0 0 0 0 -3.6890 4.3583 4.1740 H 0 0 0 0 0 0 -2.1662 4.6538 5.0288 H 0 0 0 0 0 0 -4.9747 6.6348 4.9402 H 0 0 0 0 0 0 -3.6464 6.4966 6.0690 H 0 0 0 0 0 0 -5.1402 8.9627 6.7550 H 0 0 0 0 0 0 -3.5897 8.3714 7.3243 H 0 0 0 0 0 0 -2.4344 10.4006 6.6560 H 0 0 0 0 0 0 -3.8472 10.8708 7.5732 H 0 0 0 0 0 0 -3.5325 13.1392 6.4658 H 0 0 0 0 0 0 -4.2090 14.5487 4.5466 H 0 0 0 0 0 0 -5.0236 13.4993 2.4485 H 0 0 0 0 0 0 -5.1759 11.0374 2.2623 H 0 0 0 0 0 0 -4.1950 8.8508 3.1591 H 0 0 0 0 0 0 -5.6190 8.8895 4.1869 H 0 0 0 0 0 0 -1.1126 6.6273 3.6892 H 0 0 0 0 0 0 0.3655 0.1627 0.0477 H 0 0 0 0 0 0 2.1243 1.7216 0.8169 H 0 0 0 0 0 0 2.0490 1.6701 -0.9390 H 0 0 0 0 0 0 1.3745 3.0444 -0.0720 H 0 0 0 0 0 0 -0.2059 1.2055 -2.1125 H 0 0 0 0 0 0 -1.6530 0.9430 -1.1490 H 0 0 0 0 0 0 -0.9718 2.5609 -1.2929 H 0 0 0 0 0 0 -3.8145 8.4171 5.2008 N 0 3 2 0 0 0 -2.8254 8.5487 4.9976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 54 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03264951 > 10_R_22_9_12_11 > 54_R_12_21_13_55 > 20.9014 > 7.98069e-05 > 1 > 10_R_22_9_12_11 > 54_R_12_21_13_55 > 10_R_22_9_12_11 > 54_R_12_21_13_55 > ZINC03264951-1165 $$$$ ZINC03265067 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.2641 0.8828 0.2049 C 0 0 0 0 0 0 1.0038 1.7460 0.0868 C 0 0 1 0 0 0 1.1940 2.1320 1.0891 H 0 0 0 0 0 0 2.2312 0.8942 -0.3867 C 0 0 1 0 0 0 2.2594 0.0082 0.2508 H 0 0 0 0 0 0 2.0910 0.3879 -1.8037 C 0 0 0 0 0 0 1.8080 -0.9019 -2.1846 C 0 0 0 0 0 0 1.7577 -1.0785 -3.5979 C 0 0 0 0 0 0 2.0082 0.0776 -4.2862 C 0 0 0 0 0 0 2.3091 1.4101 -3.2115 S 0 0 0 0 0 0 3.8987 1.7866 1.2814 C 0 0 0 0 0 0 5.3975 2.0700 1.2690 C 0 0 0 0 0 0 5.9160 1.1626 0.1575 C 0 0 0 0 0 0 4.7366 1.0128 -0.8148 C 0 0 0 0 0 0 0.6908 2.8968 -0.7662 N 0 0 0 0 0 0 1.4579 3.9731 -0.9734 C 0 0 0 0 0 0 2.5874 4.0686 -0.4941 O 0 0 0 0 0 0 0.8577 5.0627 -1.8091 C 0 0 0 0 0 0 0.0017 4.7617 -2.8952 C 0 0 0 0 0 0 -0.5367 5.7984 -3.6842 C 0 0 0 0 0 0 -0.2184 7.1427 -3.4026 C 0 0 0 0 0 0 0.6457 7.4463 -2.3312 C 0 0 0 0 0 0 1.1851 6.4104 -1.5423 C 0 0 0 0 0 0 -0.7737 8.2109 -4.2191 C 0 0 0 0 0 0 -1.2152 9.0590 -4.8685 N 0 0 0 0 0 0 -0.5725 0.4768 -0.7600 H 0 0 0 0 0 0 -0.1106 0.0397 0.8799 H 0 0 0 0 0 0 -1.1020 1.4584 0.6018 H 0 0 0 0 0 0 1.6303 -1.7282 -1.5096 H 0 0 0 0 0 0 1.5418 -2.0351 -4.0558 H 0 0 0 0 0 0 2.0309 0.2250 -5.3598 H 0 0 0 0 0 0 3.3417 2.6070 1.7366 H 0 0 0 0 0 0 3.7028 0.8820 1.8601 H 0 0 0 0 0 0 5.8757 1.8796 2.2315 H 0 0 0 0 0 0 5.5775 3.1159 1.0115 H 0 0 0 0 0 0 6.1826 0.1876 0.5699 H 0 0 0 0 0 0 6.8089 1.5650 -0.3244 H 0 0 0 0 0 0 4.6093 -0.0407 -1.0710 H 0 0 0 0 0 0 4.9226 1.5564 -1.7425 H 0 0 0 0 0 0 -0.2266 2.9252 -1.1896 H 0 0 0 0 0 0 -0.2419 3.7393 -3.1464 H 0 0 0 0 0 0 -1.1912 5.5625 -4.5127 H 0 0 0 0 0 0 0.8988 8.4756 -2.1149 H 0 0 0 0 0 0 1.8522 6.6568 -0.7275 H 0 0 0 0 0 0 3.5371 1.5790 -0.1403 N 0 3 0 0 0 0 3.4098 2.5243 -0.5054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 45 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 3 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03265067 > 2_S_15_4_1_3 > 4_S_45_6_2_5 > 39.0196 > 6.54621e-05 > 1 > 2_S_15_4_1_3 > 4_S_45_6_2_5 > 2_S_15_4_1_3 > 4_S_45_6_2_5 > ZINC03265067-1166 $$$$ ZINC03265068 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.3697 3.6932 -0.0818 C 0 0 0 0 0 0 1.5412 2.1623 -0.0276 C 0 0 2 0 0 0 2.1181 1.8777 -0.9103 H 0 0 0 0 0 0 0.2021 1.3511 -0.0226 C 0 0 1 0 0 0 0.4631 0.2985 -0.1462 H 0 0 0 0 0 0 -0.5524 1.4515 1.2773 C 0 0 0 0 0 0 -0.6265 0.4962 2.2618 C 0 0 0 0 0 0 -1.4335 0.8889 3.3685 C 0 0 0 0 0 0 -1.9727 2.1380 3.2144 C 0 0 0 0 0 0 -1.4977 2.8609 1.7058 S 0 0 0 0 0 0 -0.0324 1.4828 -2.5222 C 0 0 0 0 0 0 -1.1911 1.3203 -3.5013 C 0 0 0 0 0 0 -2.2127 0.5182 -2.7006 C 0 0 0 0 0 0 -1.9526 0.8944 -1.2344 C 0 0 0 0 0 0 2.3676 1.8267 1.1299 N 0 0 0 0 0 0 2.9282 0.6268 1.3241 C 0 0 0 0 0 0 2.8044 -0.2874 0.5121 O 0 0 0 0 0 0 3.7454 0.4750 2.5720 C 0 0 0 0 0 0 3.3718 1.1245 3.7725 C 0 0 0 0 0 0 4.1405 0.9537 4.9418 C 0 0 0 0 0 0 5.2819 0.1262 4.9257 C 0 0 0 0 0 0 5.6487 -0.5354 3.7363 C 0 0 0 0 0 0 4.8801 -0.3655 2.5672 C 0 0 0 0 0 0 6.0727 -0.0497 6.1339 C 0 0 0 0 0 0 6.7002 -0.1884 7.0946 N 0 0 0 0 0 0 0.9073 4.0898 0.8223 H 0 0 0 0 0 0 2.3397 4.1842 -0.1787 H 0 0 0 0 0 0 0.7713 4.0168 -0.9328 H 0 0 0 0 0 0 -0.1288 -0.4647 2.2366 H 0 0 0 0 0 0 -1.5878 0.2501 4.2285 H 0 0 0 0 0 0 -2.6170 2.6755 3.9008 H 0 0 0 0 0 0 0.6090 2.3249 -2.7864 H 0 0 0 0 0 0 0.5809 0.5786 -2.5334 H 0 0 0 0 0 0 -0.8971 0.8246 -4.4285 H 0 0 0 0 0 0 -1.6040 2.2958 -3.7657 H 0 0 0 0 0 0 -2.0374 -0.5500 -2.8442 H 0 0 0 0 0 0 -3.2391 0.7208 -3.0121 H 0 0 0 0 0 0 -1.9187 -0.0104 -0.6236 H 0 0 0 0 0 0 -2.7551 1.5195 -0.8390 H 0 0 0 0 0 0 2.5504 2.5334 1.8272 H 0 0 0 0 0 0 2.4892 1.7463 3.8167 H 0 0 0 0 0 0 3.8507 1.4532 5.8564 H 0 0 0 0 0 0 6.5185 -1.1782 3.7194 H 0 0 0 0 0 0 5.1656 -0.8847 1.6621 H 0 0 0 0 0 0 -0.6693 1.6482 -1.1942 N 0 3 0 0 0 0 -0.9252 2.6216 -1.1104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 45 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 3 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03265068 > 2_R_15_4_1_3 > 4_S_45_6_2_5 > 40.7985 > 5.56681e-05 > 1 > 2_R_15_4_1_3 > 4_S_45_6_2_5 > 2_R_15_4_1_3 > 4_S_45_6_2_5 > ZINC03265068-1167 $$$$ ZINC03265069 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.7117 3.7284 0.9065 C 0 0 0 0 0 0 -0.7863 2.2195 1.2121 C 0 0 1 0 0 0 -1.8462 1.9743 1.3083 H 0 0 0 0 0 0 -0.1554 1.2926 0.1188 C 0 0 2 0 0 0 -0.4311 0.2668 0.3699 H 0 0 0 0 0 0 1.3505 1.3276 0.0980 C 0 0 0 0 0 0 2.2019 0.3538 0.5607 C 0 0 0 0 0 0 3.5783 0.6799 0.3883 C 0 0 0 0 0 0 3.7635 1.8974 -0.2100 C 0 0 0 0 0 0 2.2492 2.6722 -0.5715 S 0 0 0 0 0 0 -0.1576 0.6703 -2.3131 C 0 0 0 0 0 0 -1.1883 0.7023 -3.4373 C 0 0 0 0 0 0 -2.5229 0.7177 -2.6953 C 0 0 0 0 0 0 -2.2169 1.3387 -1.3234 C 0 0 0 0 0 0 -0.1866 1.9762 2.5222 N 0 0 0 0 0 0 -0.3247 0.8330 3.2048 C 0 0 0 0 0 0 -1.0029 -0.0997 2.7797 O 0 0 0 0 0 0 0.3662 0.7711 4.5339 C 0 0 0 0 0 0 1.6181 1.3997 4.7354 C 0 0 0 0 0 0 2.2634 1.3136 5.9858 C 0 0 0 0 0 0 1.6703 0.5917 7.0418 C 0 0 0 0 0 0 0.4312 -0.0494 6.8407 C 0 0 0 0 0 0 -0.2140 0.0358 5.5906 C 0 0 0 0 0 0 2.3388 0.5030 8.3307 C 0 0 0 0 0 0 2.8711 0.4335 9.3543 N 0 0 0 0 0 0 0.3121 4.1023 0.9093 H 0 0 0 0 0 0 -1.1585 3.9824 -0.0541 H 0 0 0 0 0 0 -1.2547 4.2989 1.6622 H 0 0 0 0 0 0 1.8940 -0.5752 1.0231 H 0 0 0 0 0 0 4.3744 0.0192 0.7062 H 0 0 0 0 0 0 4.7004 2.3848 -0.4544 H 0 0 0 0 0 0 0.8173 1.0332 -2.6429 H 0 0 0 0 0 0 -0.0282 -0.3564 -1.9633 H 0 0 0 0 0 0 -1.0944 -0.1429 -4.1218 H 0 0 0 0 0 0 -1.0759 1.6151 -4.0254 H 0 0 0 0 0 0 -2.8875 -0.3035 -2.5664 H 0 0 0 0 0 0 -3.2918 1.2662 -3.2426 H 0 0 0 0 0 0 -2.5969 0.6801 -0.5391 H 0 0 0 0 0 0 -2.7098 2.3051 -1.2054 H 0 0 0 0 0 0 0.3566 2.7059 2.9600 H 0 0 0 0 0 0 2.1038 1.9399 3.9356 H 0 0 0 0 0 0 3.2197 1.7966 6.1344 H 0 0 0 0 0 0 -0.0252 -0.6117 7.6442 H 0 0 0 0 0 0 -1.1605 -0.4672 5.4444 H 0 0 0 0 0 0 -0.7415 1.5032 -1.2348 N 0 3 0 0 0 0 -0.5350 2.4598 -1.4846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 45 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 3 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03265069 > 2_S_15_4_1_3 > 4_R_45_6_2_5 > 40.876 > 5.52922e-05 > 1 > 2_S_15_4_1_3 > 4_R_45_6_2_5 > 2_S_15_4_1_3 > 4_R_45_6_2_5 > ZINC03265069-1168 $$$$ ZINC03265070 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.2834 1.6324 -1.3813 C 0 0 0 0 0 0 -1.0406 1.6445 0.1415 C 0 0 2 0 0 0 -0.2183 0.9554 0.3459 H 0 0 0 0 0 0 -2.2965 1.1984 0.9716 C 0 0 2 0 0 0 -3.1645 1.3580 0.3286 H 0 0 0 0 0 0 -2.5582 2.0085 2.2165 C 0 0 0 0 0 0 -3.5181 2.9756 2.3935 C 0 0 0 0 0 0 -3.5020 3.5524 3.6967 C 0 0 0 0 0 0 -2.5360 3.0133 4.5033 C 0 0 0 0 0 0 -1.6252 1.7813 3.6815 S 0 0 0 0 0 0 -3.4511 -0.7529 2.0801 C 0 0 0 0 0 0 -3.7622 -2.1790 1.6009 C 0 0 0 0 0 0 -2.6073 -2.5462 0.6727 C 0 0 0 0 0 0 -2.1451 -1.1937 0.1394 C 0 0 0 0 0 0 -0.5962 2.9984 0.4802 N 0 0 0 0 0 0 0.4438 3.2703 1.2807 C 0 0 0 0 0 0 1.1449 2.3885 1.7713 O 0 0 0 0 0 0 0.7229 4.7239 1.5169 C 0 0 0 0 0 0 -0.3337 5.6522 1.6692 C 0 0 0 0 0 0 -0.0547 7.0122 1.9134 C 0 0 0 0 0 0 1.2801 7.4544 2.0178 C 0 0 0 0 0 0 2.3355 6.5297 1.8837 C 0 0 0 0 0 0 2.0568 5.1697 1.6407 C 0 0 0 0 0 0 1.5653 8.8580 2.2718 C 0 0 0 0 0 0 1.7900 9.9738 2.4734 N 0 0 0 0 0 0 -1.5134 0.6424 -1.7695 H 0 0 0 0 0 0 -0.3937 1.9696 -1.9170 H 0 0 0 0 0 0 -2.1008 2.2962 -1.6673 H 0 0 0 0 0 0 -4.2263 3.3005 1.6434 H 0 0 0 0 0 0 -4.1882 4.3343 3.9950 H 0 0 0 0 0 0 -2.2998 3.2706 5.5296 H 0 0 0 0 0 0 -3.2000 -0.7409 3.1422 H 0 0 0 0 0 0 -4.3316 -0.1206 1.9487 H 0 0 0 0 0 0 -4.7023 -2.1869 1.0458 H 0 0 0 0 0 0 -3.8700 -2.8851 2.4265 H 0 0 0 0 0 0 -2.9039 -3.2368 -0.1191 H 0 0 0 0 0 0 -1.8061 -3.0224 1.2414 H 0 0 0 0 0 0 -2.8046 -0.8916 -0.6763 H 0 0 0 0 0 0 -1.1225 -1.2337 -0.2397 H 0 0 0 0 0 0 -1.0817 3.7935 0.0927 H 0 0 0 0 0 0 -1.3638 5.3306 1.6207 H 0 0 0 0 0 0 -0.8661 7.7178 2.0302 H 0 0 0 0 0 0 3.3615 6.8606 1.9724 H 0 0 0 0 0 0 2.8727 4.4653 1.5500 H 0 0 0 0 0 0 -2.2941 -0.2634 1.2809 N 0 3 0 0 0 0 -1.4828 -0.4047 1.8693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 45 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 3 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03265070 > 2_R_15_4_1_3 > 4_R_45_6_2_5 > 47.2369 > 6.82499e-05 > 1 > 2_R_15_4_1_3 > 4_R_45_6_2_5 > 2_R_15_4_1_3 > 4_R_45_6_2_5 > ZINC03265070-1169 $$$$ ZINC03273227 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -2.7835 -0.4964 -1.3037 C 0 0 0 0 0 0 -2.6724 0.0196 0.1430 C 0 0 0 0 0 0 -0.1894 -0.2344 0.4805 C 0 0 0 0 0 0 0.0705 1.2450 0.6845 C 0 0 0 0 0 0 0.0571 2.1320 -0.4145 C 0 0 0 0 0 0 0.2780 3.5078 -0.2122 C 0 0 0 0 0 0 0.5154 4.0009 1.0848 C 0 0 0 0 0 0 0.5366 3.1184 2.1813 C 0 0 0 0 0 0 0.3162 1.7420 1.9835 C 0 0 0 0 0 0 -1.7383 -2.0484 1.1980 C 0 0 0 0 0 0 -1.3838 -2.2996 2.6599 C 0 0 0 0 0 0 -1.1512 -1.3102 3.3527 O 0 0 0 0 0 0 -1.3653 -3.5741 3.0847 N 0 0 0 0 0 0 -1.0680 -4.0771 4.3819 C 0 0 0 0 0 0 -0.3655 -3.3484 5.3720 C 0 0 0 0 0 0 -0.0962 -3.9283 6.6275 C 0 0 0 0 0 0 -0.5149 -5.2479 6.9184 C 0 0 0 0 0 0 -1.2051 -5.9742 5.9232 C 0 0 0 0 0 0 -1.4753 -5.3969 4.6677 C 0 0 0 0 0 0 -0.2469 -5.8925 8.2385 C 0 0 0 0 0 0 -0.5985 -7.0400 8.5146 O 0 0 0 0 0 0 0.4163 -5.0921 9.0914 O 0 0 0 0 0 0 0.7379 -5.5747 10.3849 C 0 0 0 0 0 0 -2.9280 -1.5763 -1.3482 H 0 0 0 0 0 0 -3.6403 -0.0402 -1.8022 H 0 0 0 0 0 0 -1.9054 -0.2469 -1.8997 H 0 0 0 0 0 0 -3.6112 -0.1692 0.6666 H 0 0 0 0 0 0 -2.5632 1.1053 0.1386 H 0 0 0 0 0 0 -0.0185 -0.5164 -0.5591 H 0 0 0 0 0 0 0.5507 -0.7806 1.0685 H 0 0 0 0 0 0 -0.1163 1.7741 -1.4199 H 0 0 0 0 0 0 0.2728 4.1899 -1.0517 H 0 0 0 0 0 0 0.6902 5.0572 1.2380 H 0 0 0 0 0 0 0.7290 3.5015 3.1744 H 0 0 0 0 0 0 0.3452 1.0809 2.8399 H 0 0 0 0 0 0 -2.7777 -2.3497 1.0576 H 0 0 0 0 0 0 -1.1265 -2.6607 0.5332 H 0 0 0 0 0 0 -1.6441 -4.2842 2.4240 H 0 0 0 0 0 0 -0.0112 -2.3438 5.1997 H 0 0 0 0 0 0 0.4394 -3.3462 7.3641 H 0 0 0 0 0 0 -1.5316 -6.9860 6.1235 H 0 0 0 0 0 0 -2.0061 -5.9869 3.9346 H 0 0 0 0 0 0 1.2711 -4.8080 10.9466 H 0 0 0 0 0 0 -0.1653 -5.8364 10.9379 H 0 0 0 0 0 0 1.3755 -6.4576 10.3231 H 0 0 0 0 0 0 -1.5621 -0.6008 0.9167 N 0 3 2 0 0 0 -1.6131 -0.2182 1.8602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 46 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03273227 > 46_R_10_3_2_47 > 4.81875 > 0.000102638 > 1 > 46_R_10_3_2_47 > 46_R_10_3_2_47 > ZINC03273227-1170 $$$$ ZINC03277457 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 10.7023 1.7665 -2.9978 C 0 0 0 0 0 0 9.4853 0.9326 -2.5801 C 0 0 0 0 0 0 8.2365 1.7952 -2.3422 C 0 0 0 0 0 0 7.0157 0.9606 -1.9234 C 0 0 0 0 0 0 4.6035 1.0963 -1.2941 C 0 0 0 0 0 0 3.4868 2.1158 -1.1089 C 0 0 0 0 0 0 3.7657 3.2947 -1.3142 O 0 0 0 0 0 0 2.2859 1.6497 -0.7363 N 0 0 0 0 0 0 1.0707 2.3448 -0.4888 C 0 0 0 0 0 0 0.9081 3.7463 -0.6009 C 0 0 0 0 0 0 -0.3490 4.3037 -0.3269 C 0 0 0 0 0 0 -1.4735 3.5242 0.0600 C 0 0 0 0 0 0 -1.2853 2.1282 0.1646 C 0 0 0 0 0 0 -0.0243 1.5331 -0.1062 C 0 0 0 0 0 0 0.2181 0.1752 -0.0203 O 0 0 0 0 0 0 -0.8570 -0.6742 0.3612 C 0 0 0 0 0 0 -2.5680 4.4659 0.2479 C 0 0 0 0 0 0 -3.9316 4.4061 0.6188 C 0 0 0 0 0 0 -4.7107 5.5812 0.6965 C 0 0 0 0 0 0 -4.1435 6.8401 0.4053 C 0 0 0 0 0 0 -2.7886 6.9322 0.0331 C 0 0 0 0 0 0 -2.0289 5.7534 -0.0391 C 0 0 0 0 0 0 -0.6972 5.6375 -0.3819 O 0 0 0 0 0 0 10.5187 2.3080 -3.9267 H 0 0 0 0 0 0 10.9713 2.4960 -2.2326 H 0 0 0 0 0 0 11.5730 1.1292 -3.1596 H 0 0 0 0 0 0 9.7336 0.3749 -1.6753 H 0 0 0 0 0 0 9.2853 0.1887 -3.3533 H 0 0 0 0 0 0 8.0131 2.3516 -3.2545 H 0 0 0 0 0 0 8.4619 2.5381 -1.5746 H 0 0 0 0 0 0 7.2404 0.4086 -1.0088 H 0 0 0 0 0 0 6.7901 0.2215 -2.6946 H 0 0 0 0 0 0 4.7684 0.5605 -0.3578 H 0 0 0 0 0 0 4.3144 0.3719 -2.0573 H 0 0 0 0 0 0 2.1795 0.6531 -0.5973 H 0 0 0 0 0 0 1.7057 4.4124 -0.8879 H 0 0 0 0 0 0 -2.1390 1.5377 0.4582 H 0 0 0 0 0 0 -1.2249 -0.4303 1.3589 H 0 0 0 0 0 0 -1.6817 -0.6200 -0.3510 H 0 0 0 0 0 0 -0.5111 -1.7077 0.3835 H 0 0 0 0 0 0 -4.3822 3.4512 0.8451 H 0 0 0 0 0 0 -5.7513 5.5168 0.9817 H 0 0 0 0 0 0 -4.7482 7.7336 0.4677 H 0 0 0 0 0 0 -2.3401 7.8884 -0.1928 H 0 0 0 0 0 0 5.8304 1.8126 -1.7013 N 0 3 0 0 0 0 5.5934 2.3364 -2.5342 H 0 0 0 0 0 0 6.0066 2.5081 -0.9875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03277457 > -5.31446 > 9.73309e-05 > 1 > ZINC03277457-1171 $$$$ ZINC03282759 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.1013 0.5216 -0.0515 C 0 0 0 0 0 0 -1.1553 1.1471 -0.0970 C 0 0 0 0 0 0 -1.2485 2.5515 -0.1375 C 0 0 0 0 0 0 -0.0821 3.3609 -0.1320 C 0 0 0 0 0 0 1.1817 2.7105 -0.0857 C 0 0 0 0 0 0 1.2682 1.3038 -0.0467 C 0 0 0 0 0 0 2.3716 3.4601 -0.0823 C 0 0 0 0 0 0 2.3269 4.8619 -0.1078 C 0 0 0 0 0 0 1.0835 5.5312 -0.1381 C 0 0 0 0 0 0 -0.1239 4.7855 -0.1716 C 0 0 0 0 0 0 -1.4295 5.5812 -0.2490 C 0 0 0 0 0 0 -1.7721 5.9105 2.1984 C 0 0 0 0 0 0 -1.7301 6.9720 3.3117 C 0 0 0 0 0 0 -2.6701 7.9956 3.0091 O 0 0 0 0 0 0 -2.3867 8.6770 1.7936 C 0 0 0 0 0 0 -2.4578 7.6681 0.6333 C 0 0 0 0 0 0 0.9671 6.9051 -0.1141 O 0 0 0 0 0 0 2.1008 7.6960 0.2188 C 0 0 0 0 0 0 1.6473 9.1074 0.5328 C 0 0 0 0 0 0 0.9497 9.8500 -0.4426 C 0 0 0 0 0 0 0.4974 11.1526 -0.1523 C 0 0 0 0 0 0 0.7422 11.7200 1.1153 C 0 0 0 0 0 0 1.4443 10.9804 2.0894 C 0 0 0 0 0 0 1.8974 9.6777 1.7991 C 0 0 0 0 0 0 0.2662 13.0607 1.4186 C 0 0 0 0 0 0 -0.1175 14.1228 1.6609 N 0 0 0 0 0 0 0.1715 -0.5570 -0.0237 H 0 0 0 0 0 0 -2.0520 0.5430 -0.1046 H 0 0 0 0 0 0 -2.2459 2.9535 -0.1746 H 0 0 0 0 0 0 2.2312 0.8135 -0.0151 H 0 0 0 0 0 0 3.3299 2.9598 -0.0579 H 0 0 0 0 0 0 3.2652 5.3971 -0.1056 H 0 0 0 0 0 0 -1.3989 6.1291 -1.1926 H 0 0 0 0 0 0 -2.3335 4.9807 -0.2923 H 0 0 0 0 0 0 -2.7441 5.4136 2.1955 H 0 0 0 0 0 0 -1.0252 5.1406 2.4008 H 0 0 0 0 0 0 -0.7295 7.3960 3.4159 H 0 0 0 0 0 0 -1.9879 6.5239 4.2721 H 0 0 0 0 0 0 -1.4063 9.1546 1.8446 H 0 0 0 0 0 0 -3.1203 9.4713 1.6507 H 0 0 0 0 0 0 -2.2036 8.1716 -0.3012 H 0 0 0 0 0 0 -3.4770 7.2914 0.5275 H 0 0 0 0 0 0 2.6236 7.2858 1.0848 H 0 0 0 0 0 0 2.8024 7.7202 -0.6167 H 0 0 0 0 0 0 0.7690 9.4251 -1.4205 H 0 0 0 0 0 0 -0.0281 11.7222 -0.9076 H 0 0 0 0 0 0 1.6448 11.4170 3.0591 H 0 0 0 0 0 0 2.4436 9.1264 2.5521 H 0 0 0 0 0 0 -1.5246 6.5413 0.8773 N 0 3 0 0 0 0 -0.5911 6.9416 0.9008 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03282759 > 48.8236 > 9.48326e-05 > 1 > ZINC03282759-1172 $$$$ ZINC03282813 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.1610 1.7360 -0.4967 C 0 0 0 0 0 0 -0.2386 1.3584 -0.9983 C 0 0 0 0 0 0 -0.4156 -0.0515 -0.9826 O 0 0 0 0 0 0 -0.9053 -0.6663 0.1085 C 0 0 0 0 0 0 -1.2192 -0.0804 1.1456 O 0 0 0 0 0 0 -1.0198 -2.1522 -0.0574 C 0 0 0 0 0 0 -0.7864 -2.9950 -1.2040 C 0 0 0 0 0 0 -1.0154 -4.2967 -0.8136 C 0 0 0 0 0 0 -1.3894 -4.2518 0.5169 N 0 0 0 0 0 0 -1.6226 -5.0341 1.1092 H 0 0 0 0 0 0 -1.4011 -2.9614 0.9881 C 0 0 0 0 0 0 -1.7786 -2.6809 2.4119 C 0 0 0 0 0 0 -0.9099 -5.5798 -1.5317 C 0 0 0 0 0 0 -0.4109 -5.6346 -2.6520 O 0 0 0 0 0 0 -1.4374 -6.8655 -0.8421 C 0 0 1 0 0 0 -1.0620 -6.8620 0.1811 H 0 0 0 0 0 0 -2.9805 -6.8770 -0.7583 C 0 0 0 0 0 0 -3.5162 -8.1423 -0.1147 C 0 0 0 0 0 0 -4.2441 -9.0766 -0.8830 C 0 0 0 0 0 0 -4.7033 -10.2698 -0.2936 C 0 0 0 0 0 0 -4.4419 -10.5318 1.0643 C 0 0 0 0 0 0 -3.7286 -9.5962 1.8370 C 0 0 0 0 0 0 -3.2679 -8.4020 1.2509 C 0 0 0 0 0 0 -1.2947 -8.4191 -2.8770 C 0 0 0 0 0 0 0.5423 -8.3543 -1.2245 C 0 0 0 0 0 0 -0.3680 -2.5149 -2.5800 C 0 0 0 0 0 0 1.3105 2.8146 -0.5458 H 0 0 0 0 0 0 1.3054 1.4291 0.5396 H 0 0 0 0 0 0 1.9360 1.2635 -1.1005 H 0 0 0 0 0 0 -0.3604 1.7024 -2.0254 H 0 0 0 0 0 0 -1.0089 1.8613 -0.4112 H 0 0 0 0 0 0 -2.6544 -2.0323 2.4592 H 0 0 0 0 0 0 -2.0109 -3.5921 2.9627 H 0 0 0 0 0 0 -0.9663 -2.1746 2.9354 H 0 0 0 0 0 0 -3.3396 -6.0294 -0.1722 H 0 0 0 0 0 0 -3.4287 -6.7415 -1.7442 H 0 0 0 0 0 0 -4.4740 -8.8887 -1.9229 H 0 0 0 0 0 0 -5.2710 -10.9821 -0.8771 H 0 0 0 0 0 0 -4.8059 -11.4435 1.5188 H 0 0 0 0 0 0 -3.5496 -9.7940 2.8854 H 0 0 0 0 0 0 -2.7384 -7.6915 1.8698 H 0 0 0 0 0 0 -0.7045 -7.8629 -3.6060 H 0 0 0 0 0 0 -1.1329 -9.4768 -3.0903 H 0 0 0 0 0 0 -2.3469 -8.2186 -3.0739 H 0 0 0 0 0 0 0.7873 -8.2507 -0.1663 H 0 0 0 0 0 0 0.8294 -9.3631 -1.5260 H 0 0 0 0 0 0 1.1638 -7.6543 -1.7864 H 0 0 0 0 0 0 0.6657 -2.1689 -2.5592 H 0 0 0 0 0 0 -0.4537 -3.2805 -3.3477 H 0 0 0 0 0 0 -0.9974 -1.6835 -2.8978 H 0 0 0 0 0 0 -0.9046 -8.1261 -1.4682 N 0 3 0 0 0 0 -1.3792 -8.8451 -0.9354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 51 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 51 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 51 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03282813 > 15_R_51_13_17_16 > 50.8307 > 0.000116532 > 1 > 15_R_51_13_17_16 > 15_R_51_13_17_16 > ZINC03282813-1173 $$$$ ZINC03284280 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.6759 -6.6155 -5.2239 C 0 0 0 0 0 0 9.8974 -5.5254 -4.3607 C 0 0 0 0 0 0 9.2550 -5.4756 -3.1084 C 0 0 0 0 0 0 8.3858 -6.5162 -2.7161 C 0 0 0 0 0 0 8.1704 -7.6095 -3.5819 C 0 0 0 0 0 0 8.8139 -7.6580 -4.8336 C 0 0 0 0 0 0 7.6820 -6.4610 -1.3728 C 0 0 0 0 0 0 6.1873 -6.0963 -1.4959 C 0 0 0 0 0 0 5.4918 -6.0912 -0.1224 C 0 0 0 0 0 0 4.0026 -5.7191 -0.2406 C 0 0 0 0 0 0 4.4648 -4.3875 -2.2752 C 0 0 0 0 0 0 5.9597 -4.7356 -2.1869 C 0 0 0 0 0 0 2.4385 -3.8962 -0.9176 C 0 0 0 0 0 0 2.4773 -2.4732 -0.3702 C 0 0 0 0 0 0 3.5612 -2.0682 0.0477 O 0 0 0 0 0 0 1.3355 -1.7641 -0.3922 N 0 0 0 0 0 0 1.1099 -0.4299 0.0482 C 0 0 0 0 0 0 -0.0384 0.2273 -0.4453 C 0 0 0 0 0 0 -0.3387 1.5439 -0.0438 C 0 0 0 0 0 0 0.5021 2.2170 0.8645 C 0 0 0 0 0 0 1.6423 1.5636 1.3724 C 0 0 0 0 0 0 1.9446 0.2470 0.9720 C 0 0 0 0 0 0 0.1925 3.5768 1.2791 C 0 0 0 0 0 0 -0.0535 4.6569 1.6081 N 0 0 0 0 0 0 10.1747 -6.6562 -6.1821 H 0 0 0 0 0 0 10.5670 -4.7310 -4.6585 H 0 0 0 0 0 0 9.4397 -4.6358 -2.4540 H 0 0 0 0 0 0 7.5179 -8.4200 -3.2908 H 0 0 0 0 0 0 8.6534 -8.4986 -5.4939 H 0 0 0 0 0 0 8.1979 -5.7488 -0.7266 H 0 0 0 0 0 0 7.7946 -7.4347 -0.8926 H 0 0 0 0 0 0 5.7166 -6.8680 -2.1087 H 0 0 0 0 0 0 5.9966 -5.3914 0.5467 H 0 0 0 0 0 0 5.5861 -7.0736 0.3446 H 0 0 0 0 0 0 3.5671 -5.6690 0.7591 H 0 0 0 0 0 0 3.4631 -6.4980 -0.7830 H 0 0 0 0 0 0 3.9580 -5.0896 -2.9400 H 0 0 0 0 0 0 4.3525 -3.3955 -2.7170 H 0 0 0 0 0 0 6.4961 -3.9506 -1.6505 H 0 0 0 0 0 0 6.3785 -4.7486 -3.1951 H 0 0 0 0 0 0 1.7988 -4.4924 -0.2647 H 0 0 0 0 0 0 1.9913 -3.9126 -1.9130 H 0 0 0 0 0 0 0.5310 -2.2018 -0.8163 H 0 0 0 0 0 0 -0.7025 -0.2628 -1.1428 H 0 0 0 0 0 0 -1.2179 2.0390 -0.4336 H 0 0 0 0 0 0 2.2878 2.0721 2.0756 H 0 0 0 0 0 0 2.8198 -0.2182 1.3995 H 0 0 0 0 0 0 3.8289 -4.4164 -0.9329 N 0 3 0 0 0 0 4.3040 -3.7037 -0.3781 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 48 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 3 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03284280 > 27.2724 > 0.000117043 > 1 > ZINC03284280-1174 $$$$ ZINC03285372 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -6.3094 8.3348 9.3610 C 0 0 0 0 0 0 -5.9791 7.0851 8.7717 O 0 0 0 0 0 0 -5.1830 7.0831 7.6488 C 0 0 0 0 0 0 -4.8594 5.8280 7.1013 C 0 0 0 0 0 0 -4.0502 5.7262 5.9543 C 0 0 0 0 0 0 -3.5461 6.8860 5.3251 C 0 0 0 0 0 0 -3.8722 8.1473 5.8728 C 0 0 0 0 0 0 -4.6798 8.2481 7.0223 C 0 0 0 0 0 0 -2.7701 6.7906 4.2166 N 0 0 0 0 0 0 -2.8154 7.7804 3.1398 C 0 0 0 0 0 0 -2.8709 7.1067 1.7573 C 0 0 0 0 0 0 -1.8030 5.0875 2.6945 C 0 0 0 0 0 0 -1.7329 5.7680 4.0704 C 0 0 0 0 0 0 -1.7181 5.5188 0.2477 C 0 0 0 0 0 0 -0.3580 4.8603 0.0196 C 0 0 0 0 0 0 -0.2027 3.4804 -0.3042 C 0 0 0 0 0 0 -1.2989 2.5876 -0.4345 C 0 0 0 0 0 0 -1.0935 1.2319 -0.7540 C 0 0 0 0 0 0 0.2070 0.7394 -0.9506 C 0 0 0 0 0 0 1.3058 1.6059 -0.8273 C 0 0 0 0 0 0 1.1080 2.9644 -0.5064 C 0 0 0 0 0 0 2.2338 3.8012 -0.3900 C 0 0 0 0 0 0 2.0779 5.1557 -0.0597 C 0 0 0 0 0 0 0.7912 5.6799 0.1510 C 0 0 0 0 0 0 0.6585 6.9903 0.5208 O 0 0 0 0 0 0 -6.9335 8.1648 10.2384 H 0 0 0 0 0 0 -5.4171 8.8689 9.6905 H 0 0 0 0 0 0 -6.8746 8.9639 8.6722 H 0 0 0 0 0 0 -5.2418 4.9330 7.5705 H 0 0 0 0 0 0 -3.8446 4.7419 5.5635 H 0 0 0 0 0 0 -3.4934 9.0581 5.4347 H 0 0 0 0 0 0 -4.8966 9.2326 7.4077 H 0 0 0 0 0 0 -1.9387 8.4261 3.2173 H 0 0 0 0 0 0 -3.6871 8.4291 3.2460 H 0 0 0 0 0 0 -2.7878 7.8692 0.9809 H 0 0 0 0 0 0 -3.8405 6.6230 1.6243 H 0 0 0 0 0 0 -2.7103 4.4846 2.6257 H 0 0 0 0 0 0 -0.9611 4.4006 2.5938 H 0 0 0 0 0 0 -0.7613 6.2490 4.1976 H 0 0 0 0 0 0 -1.7866 5.0171 4.8597 H 0 0 0 0 0 0 -1.8034 6.3158 -0.4932 H 0 0 0 0 0 0 -2.5741 4.8724 0.0774 H 0 0 0 0 0 0 -2.3242 2.8875 -0.3045 H 0 0 0 0 0 0 -1.9373 0.5632 -0.8541 H 0 0 0 0 0 0 0.3629 -0.3013 -1.1990 H 0 0 0 0 0 0 2.3029 1.2179 -0.9828 H 0 0 0 0 0 0 3.2270 3.4038 -0.5480 H 0 0 0 0 0 0 2.9593 5.7742 0.0375 H 0 0 0 0 0 0 1.4666 7.4797 0.3991 H 0 0 0 0 0 0 -1.7921 6.0999 1.6073 N 0 3 0 0 0 0 -0.9165 6.6081 1.6892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 50 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 50 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03285372 > 30.5671 > 0.000101135 > 1 > ZINC03285372-1175 $$$$ ZINC03285400 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.5027 -4.0409 -3.5734 C 0 0 0 0 0 0 5.1922 -3.0115 -2.4767 C 0 0 1 0 0 0 6.0229 -3.0170 -1.7690 H 0 0 0 0 0 0 5.0919 -1.5824 -3.0500 C 0 0 0 0 0 0 4.8548 -0.5180 -1.9612 C 0 0 0 0 0 0 3.8265 -0.9463 -0.9471 C 0 0 0 0 0 0 3.4166 -2.2572 -0.8430 C 0 0 0 0 0 0 2.2340 -2.5537 0.3979 S 0 0 0 0 0 0 2.2395 -0.8595 0.8447 C 0 0 0 0 0 0 3.1542 -0.1131 0.0400 C 0 0 0 0 0 0 3.2134 1.2616 0.3705 C 0 0 0 0 0 0 2.4625 1.7624 1.3684 N 0 0 0 0 0 0 1.6357 0.9410 2.0192 C 0 0 0 0 0 0 1.4643 -0.3622 1.8467 N 0 0 0 0 0 0 4.0383 2.1162 -0.2618 N 0 0 0 0 0 0 3.8233 3.5513 -0.4193 C 0 0 0 0 0 0 4.9270 4.4217 0.2377 C 0 0 1 0 0 0 5.8844 4.0014 -0.0772 H 0 0 0 0 0 0 4.9426 5.8561 -0.2811 C 0 0 0 0 0 0 3.7490 6.5372 -0.6217 C 0 0 0 0 0 0 3.7950 7.8680 -1.0788 C 0 0 0 0 0 0 5.0302 8.5299 -1.2016 C 0 0 0 0 0 0 6.2218 7.8601 -0.8695 C 0 0 0 0 0 0 6.1791 6.5294 -0.4115 C 0 0 0 0 0 0 3.6378 4.8783 2.3600 C 0 0 0 0 0 0 5.5137 3.2635 2.3808 C 0 0 0 0 0 0 3.9134 -3.3800 -1.6964 C 0 0 0 0 0 0 6.4365 -3.8046 -4.0847 H 0 0 0 0 0 0 5.6050 -5.0428 -3.1546 H 0 0 0 0 0 0 4.7131 -4.0756 -4.3250 H 0 0 0 0 0 0 4.2610 -1.5536 -3.7571 H 0 0 0 0 0 0 5.9854 -1.3320 -3.6235 H 0 0 0 0 0 0 4.5604 0.4118 -2.4478 H 0 0 0 0 0 0 5.8006 -0.3205 -1.4549 H 0 0 0 0 0 0 1.0453 1.3909 2.8039 H 0 0 0 0 0 0 4.4865 1.6574 -1.0456 H 0 0 0 0 0 0 3.8322 3.7381 -1.4946 H 0 0 0 0 0 0 2.8246 3.8380 -0.0878 H 0 0 0 0 0 0 2.7826 6.0601 -0.5413 H 0 0 0 0 0 0 2.8821 8.3854 -1.3418 H 0 0 0 0 0 0 5.0640 9.5508 -1.5577 H 0 0 0 0 0 0 7.1696 8.3709 -0.9745 H 0 0 0 0 0 0 7.1118 6.0368 -0.1736 H 0 0 0 0 0 0 2.8322 4.1678 2.1886 H 0 0 0 0 0 0 3.7588 4.9770 3.4395 H 0 0 0 0 0 0 3.3107 5.8501 1.9910 H 0 0 0 0 0 0 6.4715 3.0014 1.9294 H 0 0 0 0 0 0 5.6973 3.4589 3.4381 H 0 0 0 0 0 0 4.8652 2.3918 2.3230 H 0 0 0 0 0 0 3.1233 -3.6534 -2.3972 H 0 0 0 0 0 0 4.0939 -4.2649 -1.0843 H 0 0 0 0 0 0 4.9148 4.4547 1.7302 N 0 3 0 0 0 0 5.5577 5.2065 1.9355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 52 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 52 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03285400 > 2_S_27_4_1_3 > 17_R_52_16_19_18 > -10.8501 > 8.17034e-05 > 1 > 2_S_27_4_1_3 > 17_R_52_16_19_18 > 2_S_27_4_1_3 > 17_R_52_16_19_18 > ZINC03285400-1176 $$$$ ZINC03285402 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.9927 4.1435 6.6282 C 0 0 0 0 0 0 -3.2920 3.1809 5.6581 C 0 0 2 0 0 0 -2.2257 3.1909 5.8904 H 0 0 0 0 0 0 -3.4422 3.6409 4.1928 C 0 0 0 0 0 0 -2.6846 2.7345 3.2033 C 0 0 0 0 0 0 -2.8673 1.2697 3.5044 C 0 0 0 0 0 0 -3.3694 0.8375 4.7121 C 0 0 0 0 0 0 -3.4842 -0.8906 4.8759 S 0 0 0 0 0 0 -2.8366 -1.1118 3.2631 C 0 0 0 0 0 0 -2.5430 0.1412 2.6440 C 0 0 0 0 0 0 -1.9993 0.0212 1.3436 C 0 0 0 0 0 0 -1.8297 -1.1873 0.7692 N 0 0 0 0 0 0 -2.1420 -2.2734 1.4865 C 0 0 0 0 0 0 -2.6479 -2.3401 2.7082 N 0 0 0 0 0 0 -1.6522 1.0910 0.6067 N 0 0 0 0 0 0 -0.6272 1.1698 -0.4315 C 0 0 0 0 0 0 -1.1809 0.8792 -1.8439 C 0 0 1 0 0 0 -2.0417 1.5421 -1.9549 H 0 0 0 0 0 0 -0.2202 1.2511 -2.9740 C 0 0 0 0 0 0 1.1819 1.1104 -2.8338 C 0 0 0 0 0 0 2.0407 1.4479 -3.8973 C 0 0 0 0 0 0 1.5099 1.9312 -5.1071 C 0 0 0 0 0 0 0.1188 2.0806 -5.2535 C 0 0 0 0 0 0 -0.7423 1.7435 -4.1919 C 0 0 0 0 0 0 -2.9197 -0.6862 -2.6902 C 0 0 0 0 0 0 -0.6347 -1.5339 -2.3131 C 0 0 0 0 0 0 -3.7928 1.7323 5.8329 C 0 0 0 0 0 0 -5.0658 4.1917 6.4398 H 0 0 0 0 0 0 -3.8522 3.8297 7.6633 H 0 0 0 0 0 0 -3.5948 5.1549 6.5379 H 0 0 0 0 0 0 -3.1101 4.6734 4.0761 H 0 0 0 0 0 0 -4.5030 3.6334 3.9369 H 0 0 0 0 0 0 -1.6230 2.9825 3.2477 H 0 0 0 0 0 0 -3.0186 2.9718 2.1933 H 0 0 0 0 0 0 -1.9777 -3.2232 0.9986 H 0 0 0 0 0 0 -1.7878 1.9488 1.1309 H 0 0 0 0 0 0 0.1977 0.5012 -0.1793 H 0 0 0 0 0 0 -0.2176 2.1814 -0.4083 H 0 0 0 0 0 0 1.6248 0.7443 -1.9190 H 0 0 0 0 0 0 3.1115 1.3416 -3.7875 H 0 0 0 0 0 0 2.1712 2.1943 -5.9216 H 0 0 0 0 0 0 -0.2841 2.4608 -6.1825 H 0 0 0 0 0 0 -1.8064 1.8759 -4.3275 H 0 0 0 0 0 0 -2.7776 -0.4498 -3.7458 H 0 0 0 0 0 0 -3.2883 -1.7106 -2.6197 H 0 0 0 0 0 0 -3.7001 -0.0346 -2.2941 H 0 0 0 0 0 0 0.2565 -1.4410 -1.6913 H 0 0 0 0 0 0 -1.0206 -2.5441 -2.1704 H 0 0 0 0 0 0 -0.3377 -1.4356 -3.3588 H 0 0 0 0 0 0 -3.4429 1.3315 6.7854 H 0 0 0 0 0 0 -4.8825 1.7258 5.8844 H 0 0 0 0 0 0 -1.6578 -0.5282 -1.9309 N 0 3 0 0 0 0 -1.8758 -0.7363 -0.9511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 52 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 52 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03285402 > 2_R_27_4_1_3 > 17_R_52_16_19_18 > -21.206 > 0.00013349 > 1 > 2_R_27_4_1_3 > 17_R_52_16_19_18 > 2_R_27_4_1_3 > 17_R_52_16_19_18 > ZINC03285402-1177 $$$$ ZINC03285403 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 11.8570 5.2421 -0.9408 C 0 0 0 0 0 0 10.4223 4.9240 -1.3871 C 0 0 1 0 0 0 10.4621 4.0502 -2.0399 H 0 0 0 0 0 0 9.5223 4.5556 -0.1890 C 0 0 0 0 0 0 8.0959 4.1581 -0.6155 C 0 0 0 0 0 0 7.5292 5.0769 -1.6664 C 0 0 0 0 0 0 8.3308 5.9418 -2.3782 C 0 0 0 0 0 0 7.4930 6.9035 -3.5613 S 0 0 0 0 0 0 5.9699 6.1529 -3.1298 C 0 0 0 0 0 0 6.1427 5.1816 -2.0973 C 0 0 0 0 0 0 4.9448 4.5297 -1.7213 C 0 0 0 0 0 0 3.7661 4.8591 -2.2883 N 0 0 0 0 0 0 3.7706 5.7844 -3.2553 C 0 0 0 0 0 0 4.7929 6.4790 -3.7302 N 0 0 0 0 0 0 4.9101 3.5787 -0.7714 N 0 0 0 0 0 0 3.9683 2.4685 -0.6487 C 0 0 0 0 0 0 2.7406 2.8171 0.2215 C 0 0 2 0 0 0 3.1535 3.2136 1.1517 H 0 0 0 0 0 0 1.9011 1.6034 0.6223 C 0 0 0 0 0 0 1.7321 0.4976 -0.2459 C 0 0 0 0 0 0 0.9414 -0.5998 0.1453 C 0 0 0 0 0 0 0.3160 -0.6056 1.4054 C 0 0 0 0 0 0 0.4835 0.4855 2.2774 C 0 0 0 0 0 0 1.2731 1.5843 1.8886 C 0 0 0 0 0 0 0.9048 3.4244 -1.3918 C 0 0 0 0 0 0 1.4135 4.9008 0.5171 C 0 0 0 0 0 0 9.8086 6.0835 -2.1987 C 0 0 0 0 0 0 12.3041 4.3972 -0.4159 H 0 0 0 0 0 0 12.4941 5.4675 -1.7969 H 0 0 0 0 0 0 11.8868 6.1019 -0.2705 H 0 0 0 0 0 0 9.4641 5.4191 0.4758 H 0 0 0 0 0 0 9.9697 3.7519 0.3974 H 0 0 0 0 0 0 7.4632 4.1399 0.2719 H 0 0 0 0 0 0 8.1203 3.1384 -1.0027 H 0 0 0 0 0 0 2.8104 6.0098 -3.6960 H 0 0 0 0 0 0 5.8431 3.3799 -0.4265 H 0 0 0 0 0 0 4.5056 1.6348 -0.1927 H 0 0 0 0 0 0 3.6714 2.1320 -1.6435 H 0 0 0 0 0 0 2.1986 0.4667 -1.2199 H 0 0 0 0 0 0 0.8151 -1.4444 -0.5185 H 0 0 0 0 0 0 -0.2874 -1.4514 1.7064 H 0 0 0 0 0 0 0.0077 0.4726 3.2487 H 0 0 0 0 0 0 1.3925 2.4058 2.5808 H 0 0 0 0 0 0 0.0730 2.9265 -0.8903 H 0 0 0 0 0 0 0.4990 4.2682 -1.9512 H 0 0 0 0 0 0 1.3319 2.7337 -2.1198 H 0 0 0 0 0 0 2.2181 5.3291 1.1167 H 0 0 0 0 0 0 0.9387 5.7231 -0.0201 H 0 0 0 0 0 0 0.6748 4.4670 1.1928 H 0 0 0 0 0 0 10.0035 7.0289 -1.6905 H 0 0 0 0 0 0 10.2991 6.1562 -3.1706 H 0 0 0 0 0 0 1.9354 3.8871 -0.4285 N 0 3 0 0 0 0 2.6400 4.3580 -1.0054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 52 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 52 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03285403 > 2_S_27_4_1_3 > 17_S_52_16_19_18 > -21.206 > 6.86842e-05 > 1 > 2_S_27_4_1_3 > 17_S_52_16_19_18 > 2_S_27_4_1_3 > 17_S_52_16_19_18 > ZINC03285403-1178 $$$$ ZINC03285597 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.5339 -0.5919 -5.2919 C 0 0 0 0 0 0 -1.8313 0.6381 -5.1918 O 0 0 0 0 0 0 -1.1282 0.9018 -4.0884 C 0 0 0 0 0 0 -1.0186 0.1594 -3.1156 O 0 0 0 0 0 0 -0.4913 2.2985 -4.1710 C 0 0 1 0 0 0 -0.2488 2.5370 -5.2075 H 0 0 0 0 0 0 -1.5367 3.2983 -3.6397 C 0 0 0 0 0 0 -0.9919 4.6774 -3.3602 C 0 0 0 0 0 0 -1.8736 5.7724 -3.2504 C 0 0 0 0 0 0 -1.3726 7.0531 -2.9523 C 0 0 0 0 0 0 0.0084 7.2403 -2.7593 C 0 0 0 0 0 0 0.8890 6.1473 -2.8673 C 0 0 0 0 0 0 0.3938 4.8605 -3.1684 C 0 0 0 0 0 0 1.3739 3.7068 -3.3099 C 0 0 0 0 0 0 1.8000 1.3264 -3.7227 C 0 0 0 0 0 0 2.9491 1.3067 -2.7111 C 0 0 0 0 0 0 4.3150 1.4981 -3.0747 C 0 0 0 0 0 0 4.7373 1.7298 -4.4106 C 0 0 0 0 0 0 6.0985 1.9176 -4.7173 C 0 0 0 0 0 0 7.0662 1.8764 -3.7004 C 0 0 0 0 0 0 6.6712 1.6441 -2.3726 C 0 0 0 0 0 0 5.3100 1.4557 -2.0578 C 0 0 0 0 0 0 4.9551 1.2231 -0.7158 C 0 0 0 0 0 0 3.6104 1.0403 -0.3609 C 0 0 0 0 0 0 2.6146 1.0891 -1.3506 C 0 0 0 0 0 0 1.3041 0.9634 -0.9829 O 0 0 0 0 0 0 -3.0534 -0.6482 -6.2487 H 0 0 0 0 0 0 -1.8503 -1.4397 -5.2264 H 0 0 0 0 0 0 -3.2761 -0.6833 -4.4974 H 0 0 0 0 0 0 -1.9789 2.9388 -2.7075 H 0 0 0 0 0 0 -2.3595 3.3813 -4.3529 H 0 0 0 0 0 0 -2.9387 5.6415 -3.3862 H 0 0 0 0 0 0 -2.0481 7.8933 -2.8673 H 0 0 0 0 0 0 0.3905 8.2256 -2.5293 H 0 0 0 0 0 0 1.9479 6.3123 -2.7212 H 0 0 0 0 0 0 2.0780 3.7693 -2.4784 H 0 0 0 0 0 0 1.9486 3.8850 -4.2207 H 0 0 0 0 0 0 2.1133 1.4987 -4.7477 H 0 0 0 0 0 0 1.4104 0.3094 -3.7124 H 0 0 0 0 0 0 4.0625 1.7672 -5.2478 H 0 0 0 0 0 0 6.4070 2.0896 -5.7393 H 0 0 0 0 0 0 8.1117 2.0175 -3.9378 H 0 0 0 0 0 0 7.4240 1.6095 -1.5973 H 0 0 0 0 0 0 5.7161 1.1883 0.0516 H 0 0 0 0 0 0 3.3609 0.8762 0.6781 H 0 0 0 0 0 0 1.1995 0.6015 -0.1082 H 0 0 0 0 0 0 0.7670 2.3443 -3.3609 N 0 3 2 0 0 0 0.5061 2.0816 -2.4130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 47 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 47 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03285597 > 5_R_47_3_7_6 > 47_R_5_15_14_48 > -5.83702 > 6.6641e-05 > 1 > 5_R_47_3_7_6 > 47_R_5_15_14_48 > 5_R_47_3_7_6 > 47_R_5_15_14_48 > ZINC03285597-1179 $$$$ ZINC03285641 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.0384 -1.3312 3.5925 C 0 0 0 0 0 0 0.7574 -0.2838 2.6754 O 0 0 0 0 0 0 -0.5106 0.0226 2.3989 C 0 0 0 0 0 0 -1.5045 -0.5201 2.8782 O 0 0 0 0 0 0 -0.5891 1.1465 1.3541 C 0 0 1 0 0 0 0.2447 1.8396 1.4748 H 0 0 0 0 0 0 -0.5001 0.4667 -0.0346 C 0 0 0 0 0 0 -1.1317 1.2192 -1.1847 C 0 0 0 0 0 0 -0.9620 0.7463 -2.5024 C 0 0 0 0 0 0 -1.5889 1.4065 -3.5754 C 0 0 0 0 0 0 -2.3896 2.5379 -3.3342 C 0 0 0 0 0 0 -2.5600 3.0124 -2.0200 C 0 0 0 0 0 0 -1.9314 2.3547 -0.9410 C 0 0 0 0 0 0 -2.0853 2.9043 0.4620 C 0 0 0 0 0 0 -2.1196 2.4961 2.8908 C 0 0 0 0 0 0 -1.1103 3.5800 3.2815 C 0 0 0 0 0 0 0.1007 3.1658 3.8840 C 0 0 0 0 0 0 1.0945 4.0979 4.2247 C 0 0 0 0 0 0 0.8807 5.4600 3.9761 C 0 0 0 0 0 0 -0.3269 5.9224 3.4190 C 0 0 0 0 0 0 -1.3390 4.9752 3.0793 C 0 0 0 0 0 0 -2.5498 5.4954 2.5584 C 0 0 0 0 0 0 -2.6809 6.8797 2.3673 C 0 0 0 0 0 0 -1.6125 7.7204 2.7143 C 0 0 0 0 0 0 -0.4631 7.2511 3.2249 N 0 0 0 0 0 0 1.8441 6.3731 4.2871 O 0 0 0 0 0 0 0.6194 -1.1134 4.5760 H 0 0 0 0 0 0 0.6259 -2.2784 3.2420 H 0 0 0 0 0 0 2.1164 -1.4515 3.7024 H 0 0 0 0 0 0 -0.9834 -0.5137 -0.0229 H 0 0 0 0 0 0 0.5477 0.2746 -0.2742 H 0 0 0 0 0 0 -0.3577 -0.1282 -2.7028 H 0 0 0 0 0 0 -1.4578 1.0438 -4.5859 H 0 0 0 0 0 0 -2.8677 3.0439 -4.1621 H 0 0 0 0 0 0 -3.1675 3.8923 -1.8581 H 0 0 0 0 0 0 -1.3690 3.7215 0.5607 H 0 0 0 0 0 0 -3.0837 3.3341 0.5537 H 0 0 0 0 0 0 -3.1381 2.8790 2.9324 H 0 0 0 0 0 0 -2.1233 1.7431 3.6786 H 0 0 0 0 0 0 0.2976 2.1276 4.1136 H 0 0 0 0 0 0 2.0227 3.7792 4.6803 H 0 0 0 0 0 0 -3.3983 4.8827 2.3062 H 0 0 0 0 0 0 -3.5928 7.3130 1.9761 H 0 0 0 0 0 0 -1.6844 8.7913 2.5845 H 0 0 0 0 0 0 1.4907 7.2331 4.0705 H 0 0 0 0 0 0 -1.8758 1.8959 1.5350 N 0 3 2 0 0 0 -2.5852 1.1846 1.4176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 46 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 26 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03285641 > 5_R_46_3_7_6 > 46_R_5_15_14_47 > -11.0032 > 7.79902e-05 > 1 > 5_R_46_3_7_6 > 46_R_5_15_14_47 > 5_R_46_3_7_6 > 46_R_5_15_14_47 > ZINC03285641-1180 $$$$ ZINC03289365 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.0282 2.0863 11.7648 C 0 0 0 0 0 0 -2.3931 1.4706 10.6686 C 0 0 0 0 0 0 -2.6601 1.9157 9.3588 C 0 0 0 0 0 0 -3.5678 2.9748 9.1412 C 0 0 0 0 0 0 -4.1948 3.5932 10.2411 C 0 0 0 0 0 0 -3.9280 3.1487 11.5509 C 0 0 0 0 0 0 -3.8371 3.4258 7.8745 O 0 0 0 0 0 0 -4.3585 2.5311 6.9757 C 0 0 0 0 0 0 -5.5434 1.8198 7.2567 C 0 0 0 0 0 0 -6.0685 0.9237 6.3077 C 0 0 0 0 0 0 -5.4138 0.7359 5.0753 C 0 0 0 0 0 0 -4.2234 1.4365 4.7828 C 0 0 0 0 0 0 -3.7083 2.3456 5.7400 C 0 0 0 0 0 0 -3.6316 1.2151 3.5075 N 0 0 0 0 0 0 -2.3624 1.4390 3.1273 C 0 0 0 0 0 0 -1.4638 1.8625 3.8529 O 0 0 0 0 0 0 -1.9891 1.1301 1.6817 C 0 0 0 0 0 0 0.2486 0.0309 1.7045 C 0 0 0 0 0 0 0.5393 -0.7151 0.3879 C 0 0 0 0 0 0 1.8571 -0.2701 -0.2684 C 0 0 0 0 0 0 1.8249 1.1431 -0.8669 C 0 0 0 0 0 0 1.3791 2.2429 0.1129 C 0 0 0 0 0 0 -0.1306 2.1971 0.4205 C 0 0 0 0 0 0 -2.8231 1.7466 12.7703 H 0 0 0 0 0 0 -1.7001 0.6586 10.8337 H 0 0 0 0 0 0 -2.1697 1.4442 8.5204 H 0 0 0 0 0 0 -4.8827 4.4100 10.0782 H 0 0 0 0 0 0 -4.4122 3.6245 12.3917 H 0 0 0 0 0 0 -6.0503 1.9652 8.2005 H 0 0 0 0 0 0 -6.9778 0.3827 6.5280 H 0 0 0 0 0 0 -5.8407 0.0433 4.3643 H 0 0 0 0 0 0 -2.8186 2.9271 5.5542 H 0 0 0 0 0 0 -4.2524 0.7998 2.8288 H 0 0 0 0 0 0 -2.5291 1.8336 1.0454 H 0 0 0 0 0 0 -2.3101 0.1262 1.3987 H 0 0 0 0 0 0 -0.2883 -0.6298 2.3880 H 0 0 0 0 0 0 1.1851 0.2520 2.2193 H 0 0 0 0 0 0 0.6406 -1.7769 0.6207 H 0 0 0 0 0 0 -0.2961 -0.6505 -0.3109 H 0 0 0 0 0 0 2.6749 -0.3463 0.4508 H 0 0 0 0 0 0 2.1107 -0.9735 -1.0642 H 0 0 0 0 0 0 2.8267 1.3812 -1.2304 H 0 0 0 0 0 0 1.1897 1.1538 -1.7546 H 0 0 0 0 0 0 1.9841 2.2413 1.0210 H 0 0 0 0 0 0 1.5892 3.2004 -0.3678 H 0 0 0 0 0 0 -0.4667 3.2023 0.6819 H 0 0 0 0 0 0 -0.6774 1.9253 -0.4844 H 0 0 0 0 0 0 -0.5192 1.2974 1.5412 N 0 3 0 0 0 0 -0.3282 1.8073 2.4049 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03289365 > 33.6179 > 6.52644e-05 > 1 > ZINC03289365-1181 $$$$ ZINC03290491 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.2330 2.1206 2.4863 C 0 0 0 0 0 0 -3.0360 -0.1875 1.6534 C 0 0 0 0 0 0 -3.1314 1.7377 0.0236 C 0 0 1 0 0 0 -3.1018 2.8291 0.0468 H 0 0 0 0 0 0 -2.0985 1.3306 -1.0680 C 0 0 0 0 0 0 -0.8147 2.0374 -1.0013 N 0 0 0 0 0 0 0.0889 1.9672 -0.0184 C 0 0 0 0 0 0 -0.1553 1.3651 1.0267 O 0 0 0 0 0 0 1.3081 2.6862 -0.3306 C 0 0 0 0 0 0 2.3201 2.7227 0.5592 C 0 0 0 0 0 0 3.6129 3.4094 0.3879 C 0 0 0 0 0 0 3.9512 4.1219 -0.7979 C 0 0 0 0 0 0 5.2000 4.7722 -0.9275 C 0 0 0 0 0 0 6.0951 4.6940 0.1488 C 0 0 0 0 0 0 5.7785 4.0078 1.3005 C 0 0 0 0 0 0 4.5459 3.3542 1.4533 C 0 0 0 0 0 0 6.8114 4.0881 2.1767 O 0 0 0 0 0 0 7.8016 4.8510 1.5341 C 0 0 0 0 0 0 7.3369 5.2276 0.2627 O 0 0 0 0 0 0 -4.5681 1.3632 -0.3438 C 0 0 0 0 0 0 -5.6191 2.2590 -0.0411 C 0 0 0 0 0 0 -6.9504 1.9324 -0.3620 C 0 0 0 0 0 0 -7.2438 0.7092 -0.9918 C 0 0 0 0 0 0 -6.2051 -0.1864 -1.3045 C 0 0 0 0 0 0 -4.8728 0.1379 -0.9850 C 0 0 0 0 0 0 -4.3209 2.1049 2.5684 H 0 0 0 0 0 0 -2.8192 1.7943 3.4417 H 0 0 0 0 0 0 -2.9150 3.1532 2.3346 H 0 0 0 0 0 0 -2.6283 -0.8257 0.8694 H 0 0 0 0 0 0 -2.5674 -0.4954 2.5894 H 0 0 0 0 0 0 -4.1057 -0.3867 1.7381 H 0 0 0 0 0 0 -2.5164 1.5688 -2.0479 H 0 0 0 0 0 0 -1.9185 0.2548 -1.0773 H 0 0 0 0 0 0 -0.5389 2.5503 -1.8288 H 0 0 0 0 0 0 1.4038 3.1928 -1.2784 H 0 0 0 0 0 0 2.2008 2.2036 1.5015 H 0 0 0 0 0 0 3.2672 4.1834 -1.6290 H 0 0 0 0 0 0 5.4636 5.3132 -1.8244 H 0 0 0 0 0 0 4.3304 2.8247 2.3694 H 0 0 0 0 0 0 8.0190 5.7426 2.1238 H 0 0 0 0 0 0 8.7117 4.2586 1.4304 H 0 0 0 0 0 0 -5.4217 3.2095 0.4348 H 0 0 0 0 0 0 -7.7517 2.6215 -0.1315 H 0 0 0 0 0 0 -8.2665 0.4607 -1.2415 H 0 0 0 0 0 0 -6.4358 -1.1224 -1.7952 H 0 0 0 0 0 0 -4.1007 -0.5727 -1.2423 H 0 0 0 0 0 0 -2.7609 1.2467 1.3860 N 0 3 0 0 0 0 -1.7375 1.3208 1.3925 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 3 47 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03290491 > 3_R_47_5_20_4 > 16.4279 > 8.72854e-05 > 1 > 3_R_47_5_20_4 > 3_R_47_5_20_4 > ZINC03290491-1182 $$$$ ZINC03290494 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.7066 3.0547 2.2321 C 0 0 0 0 0 0 0.3091 3.5475 2.4952 C 0 0 0 0 0 0 1.2302 3.2608 0.1950 C 0 0 2 0 0 0 0.1668 3.3503 -0.0367 H 0 0 0 0 0 0 1.7510 2.1278 -0.7373 C 0 0 0 0 0 0 0.9009 0.9337 -0.7965 N 0 0 0 0 0 0 0.6371 0.0871 0.2041 C 0 0 0 0 0 0 1.0088 0.3260 1.3526 O 0 0 0 0 0 0 -0.1306 -1.0640 -0.2283 C 0 0 0 0 0 0 -0.4890 -2.0121 0.6604 C 0 0 0 0 0 0 -1.2663 -3.2314 0.3749 C 0 0 0 0 0 0 -1.7237 -3.5600 -0.9332 C 0 0 0 0 0 0 -2.4702 -4.7371 -1.1710 C 0 0 0 0 0 0 -2.7466 -5.5707 -0.0780 C 0 0 0 0 0 0 -2.3095 -5.2626 1.1915 C 0 0 0 0 0 0 -1.5669 -4.1007 1.4531 C 0 0 0 0 0 0 -2.7096 -6.2276 2.0573 O 0 0 0 0 0 0 -3.4170 -7.1660 1.2863 C 0 0 0 0 0 0 -3.4352 -6.7389 -0.0522 O 0 0 0 0 0 0 1.8460 4.6247 -0.1206 C 0 0 0 0 0 0 1.0355 5.7820 -0.0698 C 0 0 0 0 0 0 1.5821 7.0493 -0.3481 C 0 0 0 0 0 0 2.9427 7.1718 -0.6834 C 0 0 0 0 0 0 3.7567 6.0262 -0.7444 C 0 0 0 0 0 0 3.2127 4.7576 -0.4669 C 0 0 0 0 0 0 3.0063 4.0998 2.3265 H 0 0 0 0 0 0 2.7346 2.6115 3.2287 H 0 0 0 0 0 0 3.4543 2.5353 1.6325 H 0 0 0 0 0 0 -0.6915 3.3341 2.1166 H 0 0 0 0 0 0 0.3571 3.1579 3.5133 H 0 0 0 0 0 0 0.4342 4.6303 2.5438 H 0 0 0 0 0 0 2.7713 1.8329 -0.4890 H 0 0 0 0 0 0 1.7943 2.5106 -1.7587 H 0 0 0 0 0 0 0.5618 0.6664 -1.7117 H 0 0 0 0 0 0 -0.4147 -1.1600 -1.2646 H 0 0 0 0 0 0 -0.1887 -1.8943 1.6936 H 0 0 0 0 0 0 -1.5121 -2.9235 -1.7771 H 0 0 0 0 0 0 -2.8191 -4.9932 -2.1605 H 0 0 0 0 0 0 -1.2393 -3.8900 2.4602 H 0 0 0 0 0 0 -2.9285 -8.1391 1.3533 H 0 0 0 0 0 0 -4.4391 -7.2512 1.6577 H 0 0 0 0 0 0 -0.0150 5.7164 0.1767 H 0 0 0 0 0 0 0.9583 7.9322 -0.3109 H 0 0 0 0 0 0 3.3609 8.1454 -0.9008 H 0 0 0 0 0 0 4.8006 6.1257 -1.0097 H 0 0 0 0 0 0 3.8669 3.8998 -0.5259 H 0 0 0 0 0 0 1.3493 2.9203 1.6456 N 0 3 0 0 0 0 1.1552 1.9130 1.6676 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 3 47 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03290494 > 3_S_47_5_20_4 > 16.4279 > 7.88507e-05 > 1 > 3_S_47_5_20_4 > 3_S_47_5_20_4 > ZINC03290494-1183 $$$$ ZINC03290651 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.6762 -1.3347 -2.0244 C 0 0 0 0 0 0 3.5003 -1.2257 -0.4973 C 0 0 0 0 0 0 1.0363 -0.8149 -0.5447 C 0 0 0 0 0 0 -0.0728 -0.1263 0.2569 C 0 0 0 0 0 0 0.1204 1.3767 0.3135 C 0 0 0 0 0 0 1.3790 1.9634 0.0780 C 0 0 0 0 0 0 1.4794 3.3834 0.1700 C 0 0 0 0 0 0 0.2959 4.1330 0.4557 C 0 0 0 0 0 0 0.2564 5.5553 0.4779 C 0 0 0 0 0 0 -0.9312 6.2424 0.7866 C 0 0 0 0 0 0 -2.1049 5.5261 1.0651 C 0 0 0 0 0 0 -2.0839 4.1224 1.0152 C 0 0 0 0 0 0 -0.9087 3.4169 0.7027 C 0 0 0 0 0 0 -0.9696 2.0734 0.6438 N 0 0 0 0 0 0 2.8142 4.0499 -0.0506 C 0 0 0 0 0 0 3.5242 3.7044 -0.9936 O 0 0 0 0 0 0 3.1811 4.9008 0.9167 N 0 0 0 0 0 0 4.3187 5.7434 1.0065 C 0 0 0 0 0 0 5.5189 5.5381 0.2858 C 0 0 0 0 0 0 6.6130 6.4105 0.4402 C 0 0 0 0 0 0 6.4963 7.5006 1.3350 C 0 0 0 0 0 0 5.3074 7.7046 2.0608 C 0 0 0 0 0 0 4.2091 6.8254 1.9051 C 0 0 0 0 0 0 3.0120 6.9538 2.5817 O 0 0 0 0 0 0 2.8500 8.0654 3.4523 C 0 0 0 0 0 0 7.7402 6.1313 -0.3004 O 0 0 0 0 0 0 8.8427 7.0228 -0.2082 C 0 0 0 0 0 0 2.5814 1.0854 -0.3058 C 0 0 0 0 0 0 3.8897 -0.3728 -2.4914 H 0 0 0 0 0 0 4.5186 -1.9873 -2.2599 H 0 0 0 0 0 0 2.8025 -1.7639 -2.5157 H 0 0 0 0 0 0 4.4239 -0.8509 -0.0519 H 0 0 0 0 0 0 3.3575 -2.2258 -0.0841 H 0 0 0 0 0 0 0.9348 -1.8971 -0.4514 H 0 0 0 0 0 0 0.9270 -0.5726 -1.6036 H 0 0 0 0 0 0 -0.1046 -0.5065 1.2790 H 0 0 0 0 0 0 -1.0449 -0.3520 -0.1863 H 0 0 0 0 0 0 1.1144 6.1670 0.2414 H 0 0 0 0 0 0 -0.9462 7.3251 0.8006 H 0 0 0 0 0 0 -3.0213 6.0506 1.2997 H 0 0 0 0 0 0 -2.9903 3.5689 1.2090 H 0 0 0 0 0 0 2.4777 5.0938 1.6171 H 0 0 0 0 0 0 5.6334 4.7105 -0.3966 H 0 0 0 0 0 0 7.3083 8.1956 1.4869 H 0 0 0 0 0 0 5.2674 8.5470 2.7342 H 0 0 0 0 0 0 1.8513 8.0392 3.8882 H 0 0 0 0 0 0 3.5679 8.0376 4.2733 H 0 0 0 0 0 0 2.9498 9.0106 2.9166 H 0 0 0 0 0 0 8.5681 8.0314 -0.5202 H 0 0 0 0 0 0 9.2465 7.0545 0.8046 H 0 0 0 0 0 0 9.6390 6.6799 -0.8688 H 0 0 0 0 0 0 3.4680 1.3908 0.2529 H 0 0 0 0 0 0 2.7873 1.2559 -1.3637 H 0 0 0 0 0 0 2.3647 -0.3645 -0.0639 N 0 3 2 0 0 0 2.3394 -0.4593 0.9428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03290651 > 54_R_28_3_2_55 > 0.609694 > 6.53685e-05 > 1 > 54_R_28_3_2_55 > 54_R_28_3_2_55 > ZINC03290651-1184 $$$$ ZINC03290720 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.5063 3.9635 -0.4334 C 0 0 0 0 0 0 -2.4183 4.4450 0.5562 C 0 0 1 0 0 0 -2.7238 4.1510 1.5623 H 0 0 0 0 0 0 -1.0916 3.7523 0.2190 C 0 0 0 0 0 0 -0.2203 4.4412 -0.3096 O 0 0 0 0 0 0 -0.9740 2.4453 0.5143 N 0 0 0 0 0 0 0.1459 1.5900 0.3206 C 0 0 0 0 0 0 -0.0943 0.1996 0.3048 C 0 0 0 0 0 0 0.9672 -0.7120 0.1379 C 0 0 0 0 0 0 2.2955 -0.2485 -0.0078 C 0 0 0 0 0 0 2.5350 1.1430 0.0224 C 0 0 0 0 0 0 1.4758 2.0555 0.1881 C 0 0 0 0 0 0 3.4490 -1.1795 -0.1856 C 0 0 0 0 0 0 4.6124 -0.7975 -0.2904 O 0 0 0 0 0 0 3.1579 -2.6750 -0.2393 C 0 0 0 0 0 0 -1.6552 6.4491 1.8295 C 0 0 0 0 0 0 -1.0152 7.8329 1.6332 C 0 0 0 0 0 0 -1.8779 8.7723 0.8027 C 0 0 0 0 0 0 -2.8910 8.2673 0.0694 C 0 0 0 0 0 0 -3.2306 6.7884 -0.0382 C 0 0 0 0 0 0 -1.6498 10.2293 0.8807 C 0 0 0 0 0 0 -0.3291 10.7251 0.9579 C 0 0 0 0 0 0 -0.0939 12.1123 1.0214 C 0 0 0 0 0 0 -1.1755 13.0128 1.0072 C 0 0 0 0 0 0 -2.4938 12.5261 0.9290 C 0 0 0 0 0 0 -2.7323 11.1394 0.8641 C 0 0 0 0 0 0 -3.2616 4.2180 -1.4664 H 0 0 0 0 0 0 -3.6198 2.8787 -0.3977 H 0 0 0 0 0 0 -4.4886 4.3763 -0.2023 H 0 0 0 0 0 0 -1.7967 1.9803 0.8669 H 0 0 0 0 0 0 -1.0961 -0.1905 0.4131 H 0 0 0 0 0 0 0.7425 -1.7686 0.1248 H 0 0 0 0 0 0 3.5444 1.5190 -0.0810 H 0 0 0 0 0 0 1.7206 3.1064 0.2162 H 0 0 0 0 0 0 2.4855 -2.9032 -1.0655 H 0 0 0 0 0 0 4.0841 -3.2300 -0.3891 H 0 0 0 0 0 0 2.7065 -3.0092 0.6942 H 0 0 0 0 0 0 -2.4773 6.5134 2.5452 H 0 0 0 0 0 0 -0.9127 5.7774 2.2645 H 0 0 0 0 0 0 -0.8564 8.2816 2.6159 H 0 0 0 0 0 0 -0.0319 7.7487 1.1673 H 0 0 0 0 0 0 -3.5290 8.9324 -0.4980 H 0 0 0 0 0 0 -3.3738 6.5585 -1.0949 H 0 0 0 0 0 0 -4.1804 6.6229 0.4729 H 0 0 0 0 0 0 0.5177 10.0549 0.9615 H 0 0 0 0 0 0 0.9178 12.4887 1.0788 H 0 0 0 0 0 0 -0.9935 14.0775 1.0564 H 0 0 0 0 0 0 -3.3224 13.2204 0.9210 H 0 0 0 0 0 0 -3.7541 10.7935 0.8170 H 0 0 0 0 0 0 -2.1645 5.9202 0.5374 N 0 3 2 0 0 0 -1.3638 5.9665 -0.0917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 50 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03290720 > 2_S_50_4_1_3 > 50_R_2_20_16_51 > 32.3112 > 6.95838e-05 > 1 > 2_S_50_4_1_3 > 50_R_2_20_16_51 > 2_S_50_4_1_3 > 50_R_2_20_16_51 > ZINC03290720-1185 $$$$ ZINC03291320 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.8736 3.9423 -1.5853 C 0 0 0 0 0 0 8.3379 2.7314 -0.7588 C 0 0 0 0 0 0 7.3466 1.5484 -0.7753 C 0 0 0 0 0 0 7.8929 0.3158 -0.0163 C 0 0 0 0 0 0 9.1285 -0.3268 -0.6651 C 0 0 0 0 0 0 4.8846 1.1171 -0.4556 C 0 0 0 0 0 0 3.6336 1.9735 -0.3194 C 0 0 0 0 0 0 3.7990 3.1883 -0.2274 O 0 0 0 0 0 0 2.4512 1.3413 -0.3173 N 0 0 0 0 0 0 1.1343 1.8640 -0.2024 C 0 0 0 0 0 0 0.8228 3.2385 -0.0725 C 0 0 0 0 0 0 -0.5230 3.6183 0.0322 C 0 0 0 0 0 0 -1.5945 2.6838 0.0135 C 0 0 0 0 0 0 -1.2573 1.3185 -0.1176 C 0 0 0 0 0 0 0.0962 0.9016 -0.2256 C 0 0 0 0 0 0 0.4851 -0.4182 -0.3553 O 0 0 0 0 0 0 -0.5289 -1.4149 -0.3913 C 0 0 0 0 0 0 -2.8133 3.4695 0.1447 C 0 0 0 0 0 0 -4.2043 3.2191 0.1998 C 0 0 0 0 0 0 -5.1241 4.2817 0.3374 C 0 0 0 0 0 0 -4.6730 5.6161 0.4229 C 0 0 0 0 0 0 -3.2943 5.8974 0.3710 C 0 0 0 0 0 0 -2.3940 4.8285 0.2339 C 0 0 0 0 0 0 -1.0176 4.8993 0.1648 O 0 0 0 0 0 0 8.6499 4.7095 -1.6025 H 0 0 0 0 0 0 7.6762 3.6686 -2.6232 H 0 0 0 0 0 0 6.9768 4.4123 -1.1807 H 0 0 0 0 0 0 8.5466 3.0453 0.2657 H 0 0 0 0 0 0 9.2969 2.4109 -1.1680 H 0 0 0 0 0 0 7.1773 1.2688 -1.8174 H 0 0 0 0 0 0 8.1303 0.5788 1.0161 H 0 0 0 0 0 0 7.1258 -0.4576 0.0397 H 0 0 0 0 0 0 10.0004 0.3269 -0.6323 H 0 0 0 0 0 0 9.4044 -1.2441 -0.1427 H 0 0 0 0 0 0 8.9458 -0.5913 -1.7076 H 0 0 0 0 0 0 4.8599 0.2845 0.2487 H 0 0 0 0 0 0 4.9139 0.7106 -1.4679 H 0 0 0 0 0 0 2.4452 0.3336 -0.4094 H 0 0 0 0 0 0 1.5711 4.0143 -0.0504 H 0 0 0 0 0 0 -2.0709 0.6102 -0.1317 H 0 0 0 0 0 0 -1.1108 -1.4268 0.5315 H 0 0 0 0 0 0 -1.2001 -1.2722 -1.2396 H 0 0 0 0 0 0 -0.0677 -2.3964 -0.5002 H 0 0 0 0 0 0 -4.5673 2.2040 0.1358 H 0 0 0 0 0 0 -6.1837 4.0718 0.3777 H 0 0 0 0 0 0 -5.3851 6.4222 0.5280 H 0 0 0 0 0 0 -2.9338 6.9135 0.4350 H 0 0 0 0 0 0 6.0545 1.9849 -0.2019 N 0 3 0 0 0 0 5.7793 2.8695 -0.6191 H 0 0 0 0 0 0 6.1274 2.1665 0.7882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03291320 > -1.94942 > 7.49436e-05 > 1 > ZINC03291320-1186 $$$$ ZINC03291326 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.2521 -2.5162 -2.7965 C 0 0 0 0 0 0 2.9463 -1.9732 -2.2046 C 0 0 0 0 0 0 2.6335 -2.5840 -0.8260 C 0 0 0 0 0 0 1.3003 -2.1039 -0.2201 C 0 0 1 0 0 0 0.5158 -2.2733 -0.9608 H 0 0 0 0 0 0 0.9500 -2.9095 1.0438 C 0 0 0 0 0 0 0.0860 0.0115 0.3968 C 0 0 0 0 0 0 0.2624 1.5037 0.1535 C 0 0 0 0 0 0 1.2933 1.8562 -0.4160 O 0 0 0 0 0 0 -0.7191 2.3162 0.5710 N 0 0 0 0 0 0 -0.8330 3.7308 0.4890 C 0 0 0 0 0 0 0.1326 4.5830 -0.0979 C 0 0 0 0 0 0 -0.1063 5.9646 -0.1117 C 0 0 0 0 0 0 -1.2782 6.5529 0.4382 C 0 0 0 0 0 0 -2.2265 5.6810 1.0176 C 0 0 0 0 0 0 -2.0138 4.2769 1.0473 C 0 0 0 0 0 0 -2.9050 3.3770 1.6003 O 0 0 0 0 0 0 -4.1075 3.8857 2.1643 C 0 0 0 0 0 0 -1.1440 7.9870 0.2254 C 0 0 0 0 0 0 -1.9013 9.1490 0.5027 C 0 0 0 0 0 0 -1.4273 10.4256 0.1291 C 0 0 0 0 0 0 -0.1872 10.5675 -0.5292 C 0 0 0 0 0 0 0.5897 9.4294 -0.8191 C 0 0 0 0 0 0 0.1029 8.1679 -0.4403 C 0 0 0 0 0 0 0.7117 6.9448 -0.6343 O 0 0 0 0 0 0 5.1078 -2.2924 -2.1580 H 0 0 0 0 0 0 4.2114 -3.5981 -2.9313 H 0 0 0 0 0 0 4.4509 -2.0750 -3.7745 H 0 0 0 0 0 0 2.1329 -2.1877 -2.9004 H 0 0 0 0 0 0 3.0237 -0.8871 -2.1434 H 0 0 0 0 0 0 3.4580 -2.3881 -0.1376 H 0 0 0 0 0 0 2.5984 -3.6699 -0.9385 H 0 0 0 0 0 0 1.6923 -2.7764 1.8324 H 0 0 0 0 0 0 -0.0242 -2.6345 1.4502 H 0 0 0 0 0 0 0.9042 -3.9775 0.8231 H 0 0 0 0 0 0 -0.1958 -0.1793 1.4333 H 0 0 0 0 0 0 -0.7147 -0.3512 -0.2498 H 0 0 0 0 0 0 -1.5257 1.9030 1.0211 H 0 0 0 0 0 0 1.0482 4.2230 -0.5388 H 0 0 0 0 0 0 -3.1153 6.1282 1.4345 H 0 0 0 0 0 0 -3.9044 4.5624 2.9956 H 0 0 0 0 0 0 -4.7122 4.4024 1.4175 H 0 0 0 0 0 0 -4.7028 3.0593 2.5528 H 0 0 0 0 0 0 -2.8527 9.0592 1.0056 H 0 0 0 0 0 0 -2.0194 11.3028 0.3488 H 0 0 0 0 0 0 0.1666 11.5490 -0.8111 H 0 0 0 0 0 0 1.5408 9.5218 -1.3224 H 0 0 0 0 0 0 1.3649 -0.6548 0.0715 N 0 3 0 0 0 0 1.6931 -0.1493 -0.7461 H 0 0 0 0 0 0 2.0349 -0.4501 0.7984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 48 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03291326 > 4_R_48_3_6_5 > -2.81809 > 7.42677e-05 > 1 > 4_R_48_3_6_5 > 4_R_48_3_6_5 > ZINC03291326-1187 $$$$ ZINC03291328 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.9291 1.4292 5.0128 C 0 0 0 0 0 0 -2.3166 0.8973 3.7120 C 0 0 0 0 0 0 -0.7796 0.9926 3.7104 C 0 0 0 0 0 0 -0.1213 0.4180 2.4410 C 0 0 2 0 0 0 -0.4957 -0.5983 2.3004 H 0 0 0 0 0 0 1.4083 0.3490 2.5989 C 0 0 0 0 0 0 -0.1784 0.6503 -0.0636 C 0 0 0 0 0 0 -1.0686 1.3286 -1.0952 C 0 0 0 0 0 0 -1.9732 2.0420 -0.6661 O 0 0 0 0 0 0 -0.8039 1.0919 -2.3882 N 0 0 0 0 0 0 -1.4479 1.5792 -3.5581 C 0 0 0 0 0 0 -2.5635 2.4501 -3.5590 C 0 0 0 0 0 0 -3.1027 2.8546 -4.7885 C 0 0 0 0 0 0 -2.5796 2.4292 -6.0404 C 0 0 0 0 0 0 -1.4665 1.5601 -6.0125 C 0 0 0 0 0 0 -0.8973 1.1322 -4.7835 C 0 0 0 0 0 0 0.1904 0.2842 -4.6951 O 0 0 0 0 0 0 0.7672 -0.1936 -5.9042 C 0 0 0 0 0 0 -3.4080 3.0625 -7.0566 C 0 0 0 0 0 0 -3.4702 3.0921 -8.4693 C 0 0 0 0 0 0 -4.4570 3.8538 -9.1326 C 0 0 0 0 0 0 -5.4019 4.6016 -8.3981 C 0 0 0 0 0 0 -5.3657 4.5923 -6.9905 C 0 0 0 0 0 0 -4.3776 3.8293 -6.3476 C 0 0 0 0 0 0 -4.1797 3.6931 -4.9887 O 0 0 0 0 0 0 -2.5762 0.8692 5.8801 H 0 0 0 0 0 0 -2.6845 2.4801 5.1733 H 0 0 0 0 0 0 -4.0170 1.3468 4.9947 H 0 0 0 0 0 0 -2.7445 1.4556 2.8787 H 0 0 0 0 0 0 -2.6256 -0.1415 3.5809 H 0 0 0 0 0 0 -0.4069 0.4450 4.5789 H 0 0 0 0 0 0 -0.4719 2.0288 3.8643 H 0 0 0 0 0 0 1.8505 1.3374 2.7337 H 0 0 0 0 0 0 1.6819 -0.2468 3.4716 H 0 0 0 0 0 0 1.8899 -0.1197 1.7398 H 0 0 0 0 0 0 -0.3849 -0.4211 -0.0808 H 0 0 0 0 0 0 0.8748 0.8016 -0.3044 H 0 0 0 0 0 0 -0.0339 0.4762 -2.6159 H 0 0 0 0 0 0 -3.0243 2.8206 -2.6575 H 0 0 0 0 0 0 -1.0704 1.2378 -6.9627 H 0 0 0 0 0 0 1.6061 -0.8491 -5.6705 H 0 0 0 0 0 0 0.0505 -0.7738 -6.4873 H 0 0 0 0 0 0 1.1512 0.6250 -6.5149 H 0 0 0 0 0 0 -2.7552 2.5257 -9.0474 H 0 0 0 0 0 0 -4.4898 3.8647 -10.2129 H 0 0 0 0 0 0 -6.1532 5.1812 -8.9152 H 0 0 0 0 0 0 -6.0821 5.1594 -6.4144 H 0 0 0 0 0 0 -0.4999 1.2248 1.2600 N 0 3 0 0 0 0 -0.1236 2.1602 1.3111 H 0 0 0 0 0 0 -1.5083 1.3427 1.2275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 48 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03291328 > 4_S_48_3_6_5 > -2.81809 > 5.9398e-05 > 1 > 4_S_48_3_6_5 > 4_S_48_3_6_5 > ZINC03291328-1188 $$$$ ZINC03292402 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -3.0991 11.6358 3.2498 C 0 0 0 0 0 0 -2.4225 10.3707 2.7156 C 0 0 0 0 0 0 -3.1422 9.2338 3.1636 O 0 0 0 0 0 0 -2.7326 7.9998 2.8189 C 0 0 0 0 0 0 -1.7381 7.7967 2.1128 O 0 0 0 0 0 0 -3.5818 6.9320 3.3624 C 0 0 0 0 0 0 -4.7306 7.1826 4.1804 C 0 0 0 0 0 0 -5.3808 6.0473 4.5844 C 0 0 0 0 0 0 -4.5895 4.6291 3.9571 S 0 0 0 0 0 0 -3.3586 5.5824 3.1418 C 0 0 0 0 0 0 -2.3438 5.0542 2.4004 N 0 0 0 0 0 0 -2.0128 3.7711 2.1818 C 0 0 0 0 0 0 -2.6153 2.7914 2.6189 O 0 0 0 0 0 0 -0.7972 3.5045 1.2881 C 0 0 1 0 0 0 -1.0351 3.9025 0.2997 H 0 0 0 0 0 0 0.4783 4.1765 1.8335 C 0 0 0 0 0 0 -0.0266 1.5210 -0.0450 C 0 0 0 0 0 0 0.0690 -0.0165 -0.0281 C 0 0 0 0 0 0 0.5276 -0.5472 -1.3948 C 0 0 0 0 0 0 1.0038 -0.5280 1.0828 C 0 0 0 0 0 0 -6.5834 5.9223 5.4098 C 0 0 0 0 0 0 -7.4992 6.9957 5.4952 C 0 0 0 0 0 0 -8.6576 6.8974 6.2907 C 0 0 0 0 0 0 -8.9148 5.7208 7.0176 C 0 0 0 0 0 0 -8.0106 4.6456 6.9469 C 0 0 0 0 0 0 -6.8536 4.7473 6.1497 C 0 0 0 0 0 0 -4.1274 11.7122 2.8953 H 0 0 0 0 0 0 -3.1179 11.6420 4.3400 H 0 0 0 0 0 0 -2.5668 12.5288 2.9213 H 0 0 0 0 0 0 -1.3908 10.3196 3.0669 H 0 0 0 0 0 0 -2.3985 10.3893 1.6250 H 0 0 0 0 0 0 -5.0377 8.1835 4.4486 H 0 0 0 0 0 0 -1.7488 5.7593 1.9796 H 0 0 0 0 0 0 0.3759 5.2630 1.8623 H 0 0 0 0 0 0 0.7080 3.8484 2.8490 H 0 0 0 0 0 0 1.3468 3.9620 1.2100 H 0 0 0 0 0 0 0.9642 1.9565 -0.1872 H 0 0 0 0 0 0 -0.6368 1.8415 -0.8918 H 0 0 0 0 0 0 -0.9264 -0.4280 0.1529 H 0 0 0 0 0 0 1.5260 -0.1911 -1.6536 H 0 0 0 0 0 0 0.5591 -1.6381 -1.4042 H 0 0 0 0 0 0 -0.1502 -0.2417 -2.1932 H 0 0 0 0 0 0 0.6532 -0.2613 2.0799 H 0 0 0 0 0 0 1.0730 -1.6172 1.0590 H 0 0 0 0 0 0 2.0178 -0.1414 0.9669 H 0 0 0 0 0 0 -7.3252 7.9059 4.9415 H 0 0 0 0 0 0 -9.3500 7.7254 6.3426 H 0 0 0 0 0 0 -9.8029 5.6440 7.6292 H 0 0 0 0 0 0 -8.2032 3.7419 7.5072 H 0 0 0 0 0 0 -6.1719 3.9107 6.1215 H 0 0 0 0 0 0 -0.6296 2.0374 1.2002 N 0 3 0 0 0 0 -1.5764 1.6836 1.3115 H 0 0 0 0 0 0 -0.1228 1.7173 2.0115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 51 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC03292402 > 14_R_51_12_16_15 > 8.82675 > 5.87473e-05 > 1 > 14_R_51_12_16_15 > 14_R_51_12_16_15 > ZINC03292402-1189 $$$$ ZINC03292418 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -4.7395 5.7427 1.7348 C 0 0 0 0 0 0 -4.9870 5.0852 0.3716 C 0 0 0 0 0 0 -4.7818 3.6817 0.4488 O 0 0 0 0 0 0 -3.5829 3.1293 0.1948 C 0 0 0 0 0 0 -2.5925 3.8185 -0.0788 O 0 0 0 0 0 0 -3.5450 1.6528 0.3136 C 0 0 0 0 0 0 -4.6905 0.7681 0.3924 C 0 0 0 0 0 0 -4.3329 -0.5445 0.5299 C 0 0 0 0 0 0 -2.6197 -0.7619 0.5369 S 0 0 0 0 0 0 -2.3383 0.9613 0.3595 C 0 0 0 0 0 0 -1.0928 1.5135 0.2777 N 0 0 0 0 0 0 0.1171 0.9381 0.3660 C 0 0 0 0 0 0 0.3383 -0.2518 0.5846 O 0 0 0 0 0 0 1.3273 1.8479 0.1978 C 0 0 0 0 0 0 3.8281 1.7027 0.1800 C 0 0 0 0 0 0 4.9719 0.7266 -0.1122 C 0 0 0 0 0 0 4.6207 0.0782 -1.3229 O 0 0 0 0 0 0 5.6282 -0.8155 -1.7770 C 0 0 0 0 0 0 -6.0865 1.1969 0.3232 C 0 0 0 0 0 0 -6.8631 1.2652 1.4982 C 0 0 0 0 0 0 -8.2086 1.6774 1.4343 C 0 0 0 0 0 0 -8.7832 2.0167 0.1940 C 0 0 0 0 0 0 -8.0132 1.9407 -0.9828 C 0 0 0 0 0 0 -6.6676 1.5288 -0.9186 C 0 0 0 0 0 0 -4.9385 6.8135 1.6884 H 0 0 0 0 0 0 -5.3914 5.3164 2.4980 H 0 0 0 0 0 0 -3.7073 5.6102 2.0589 H 0 0 0 0 0 0 -4.3608 5.5381 -0.3987 H 0 0 0 0 0 0 -6.0204 5.2565 0.0693 H 0 0 0 0 0 0 -4.9873 -1.4014 0.6127 H 0 0 0 0 0 0 -1.1147 2.5155 0.1183 H 0 0 0 0 0 0 1.2151 2.4770 -0.6867 H 0 0 0 0 0 0 1.4020 2.4963 1.0722 H 0 0 0 0 0 0 3.8519 2.5148 -0.5487 H 0 0 0 0 0 0 3.9477 2.1496 1.1681 H 0 0 0 0 0 0 5.9183 1.2624 -0.2089 H 0 0 0 0 0 0 5.0793 -0.0037 0.6920 H 0 0 0 0 0 0 5.3085 -1.2906 -2.7050 H 0 0 0 0 0 0 6.5638 -0.2909 -1.9773 H 0 0 0 0 0 0 5.8200 -1.6037 -1.0474 H 0 0 0 0 0 0 -6.4257 1.0056 2.4514 H 0 0 0 0 0 0 -8.8010 1.7315 2.3364 H 0 0 0 0 0 0 -9.8164 2.3305 0.1450 H 0 0 0 0 0 0 -8.4566 2.1954 -1.9347 H 0 0 0 0 0 0 -6.0817 1.4682 -1.8241 H 0 0 0 0 0 0 2.5310 1.0010 0.0796 N 0 3 0 0 0 0 2.4952 0.5116 -0.8071 H 0 0 0 0 0 0 2.4281 0.2790 0.7842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03292418 > 3.83529 > 7.87872e-05 > 1 > ZINC03292418-1190 $$$$ ZINC03293047 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.2496 -6.4620 -1.7797 C 0 0 0 0 0 0 1.1861 -5.9172 -1.7844 C 0 0 0 0 0 0 1.8189 -5.9717 -3.2058 C 0 0 0 0 0 0 2.0613 -4.5304 -3.4900 C 0 0 0 0 0 0 2.6230 -3.9501 -4.6386 C 0 0 0 0 0 0 2.7483 -2.5446 -4.6687 C 0 0 0 0 0 0 2.3182 -1.7586 -3.5720 C 0 0 0 0 0 0 1.7516 -2.3692 -2.4201 C 0 0 0 0 0 0 1.6388 -3.7713 -2.4148 C 0 0 0 0 0 0 1.1203 -4.5303 -1.4030 O 0 0 0 0 0 0 1.3075 -1.6927 -1.3063 O 0 0 0 0 0 0 1.2970 -0.2783 -1.3372 C 0 0 0 0 0 0 0.6724 0.1502 -0.0030 C 0 0 1 0 0 0 1.1593 -0.3923 0.8101 H 0 0 0 0 0 0 0.7344 1.6658 0.2478 C 0 0 0 0 0 0 -0.7888 3.3949 1.1963 C 0 0 0 0 0 0 -2.0413 3.5296 2.0719 C 0 0 0 0 0 0 -1.8090 3.0270 3.4846 C 0 0 0 0 0 0 -2.6977 3.4067 4.5115 C 0 0 0 0 0 0 -2.5146 2.9223 5.8198 C 0 0 0 0 0 0 -1.4454 2.0538 6.1062 C 0 0 0 0 0 0 -0.5561 1.6702 5.0848 C 0 0 0 0 0 0 -0.7308 2.1529 3.7704 C 0 0 0 0 0 0 0.2606 1.7407 2.6903 C 0 0 0 0 0 0 -0.7033 -0.1833 -0.0288 O 0 0 0 0 0 0 2.0587 -6.6367 -0.7457 C 0 0 0 0 0 0 -0.2754 -7.5151 -2.0612 H 0 0 0 0 0 0 -0.7022 -6.3704 -0.7921 H 0 0 0 0 0 0 -0.8793 -5.9139 -2.4812 H 0 0 0 0 0 0 1.1462 -6.3955 -3.9524 H 0 0 0 0 0 0 2.7585 -6.5250 -3.2299 H 0 0 0 0 0 0 2.9488 -4.5581 -5.4708 H 0 0 0 0 0 0 3.1779 -2.0671 -5.5380 H 0 0 0 0 0 0 2.4390 -0.6893 -3.6429 H 0 0 0 0 0 0 0.7245 0.1024 -2.1855 H 0 0 0 0 0 0 2.3195 0.0957 -1.4131 H 0 0 0 0 0 0 1.7474 1.9937 0.4881 H 0 0 0 0 0 0 0.4561 2.1733 -0.6778 H 0 0 0 0 0 0 -0.0357 4.1256 1.4976 H 0 0 0 0 0 0 -1.0573 3.6217 0.1632 H 0 0 0 0 0 0 -2.8688 2.9627 1.6415 H 0 0 0 0 0 0 -2.3635 4.5722 2.1032 H 0 0 0 0 0 0 -3.5295 4.0667 4.3056 H 0 0 0 0 0 0 -3.1975 3.2145 6.6059 H 0 0 0 0 0 0 -1.3092 1.6835 7.1132 H 0 0 0 0 0 0 0.2620 1.0058 5.3267 H 0 0 0 0 0 0 0.4672 0.6748 2.7967 H 0 0 0 0 0 0 1.1972 2.2708 2.8722 H 0 0 0 0 0 0 -0.7654 -1.0782 -0.3613 H 0 0 0 0 0 0 3.0626 -6.2120 -0.7155 H 0 0 0 0 0 0 1.6349 -6.5468 0.2547 H 0 0 0 0 0 0 2.1527 -7.6988 -0.9732 H 0 0 0 0 0 0 -0.2281 2.0278 1.3176 N 0 3 2 0 0 0 -0.9854 1.3704 1.1402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 53 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03293047 > 13_R_25_12_15_14 > 53_R_15_24_16_54 > 28.8081 > 7.12422e-05 > 1 > 13_R_25_12_15_14 > 53_R_15_24_16_54 > 13_R_25_12_15_14 > 53_R_15_24_16_54 > ZINC03293047-1191 $$$$ ZINC03293049 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.4689 2.0446 10.2414 C 0 0 0 0 0 0 -2.0098 2.4545 9.9944 C 0 0 0 0 0 0 -1.0203 1.6042 10.8439 C 0 0 0 0 0 0 -0.2303 0.9084 9.7910 C 0 0 0 0 0 0 0.8251 -0.0036 9.9519 C 0 0 0 0 0 0 1.4200 -0.5303 8.7855 C 0 0 0 0 0 0 0.9592 -0.1439 7.5033 C 0 0 0 0 0 0 -0.1109 0.7819 7.3657 C 0 0 0 0 0 0 -0.6870 1.2913 8.5437 C 0 0 0 0 0 0 -1.7173 2.1872 8.6101 O 0 0 0 0 0 0 -0.6289 1.2170 6.1666 O 0 0 0 0 0 0 -0.0111 0.7853 4.9687 C 0 0 0 0 0 0 -0.7692 1.4938 3.8374 C 0 0 2 0 0 0 -1.8394 1.3783 4.0173 H 0 0 0 0 0 0 -0.3844 0.9598 2.4389 C 0 0 0 0 0 0 -0.5422 2.9732 0.9356 C 0 0 0 0 0 0 -0.9249 3.3011 -0.5148 C 0 0 0 0 0 0 -2.3845 2.9925 -0.8119 C 0 0 0 0 0 0 -2.9712 3.4958 -1.9911 C 0 0 0 0 0 0 -4.3094 3.1906 -2.3017 C 0 0 0 0 0 0 -5.0663 2.3785 -1.4373 C 0 0 0 0 0 0 -4.4873 1.8717 -0.2587 C 0 0 0 0 0 0 -3.1468 2.1744 0.0613 C 0 0 0 0 0 0 -2.5472 1.6368 1.3532 C 0 0 0 0 0 0 -0.4203 2.8569 3.9096 O 0 0 0 0 0 0 -1.8072 3.9595 10.2227 C 0 0 0 0 0 0 -3.7610 2.2209 11.2770 H 0 0 0 0 0 0 -4.1495 2.6083 9.6030 H 0 0 0 0 0 0 -3.6202 0.9861 10.0277 H 0 0 0 0 0 0 -1.5259 0.8763 11.4796 H 0 0 0 0 0 0 -0.3649 2.2143 11.4665 H 0 0 0 0 0 0 1.1703 -0.2924 10.9346 H 0 0 0 0 0 0 2.2346 -1.2350 8.8752 H 0 0 0 0 0 0 1.4461 -0.5763 6.6438 H 0 0 0 0 0 0 -0.1162 -0.2971 4.8753 H 0 0 0 0 0 0 1.0528 1.0312 4.9502 H 0 0 0 0 0 0 -0.6278 -0.1031 2.3948 H 0 0 0 0 0 0 0.6968 1.0194 2.3008 H 0 0 0 0 0 0 0.5414 3.0242 1.0522 H 0 0 0 0 0 0 -0.9666 3.7301 1.5977 H 0 0 0 0 0 0 -0.7261 4.3546 -0.7212 H 0 0 0 0 0 0 -0.3076 2.7295 -1.2097 H 0 0 0 0 0 0 -2.4015 4.1167 -2.6693 H 0 0 0 0 0 0 -4.7574 3.5797 -3.2058 H 0 0 0 0 0 0 -6.0951 2.1491 -1.6798 H 0 0 0 0 0 0 -5.0892 1.2574 0.3969 H 0 0 0 0 0 0 -2.8998 2.2648 2.1732 H 0 0 0 0 0 0 -2.9181 0.6257 1.5300 H 0 0 0 0 0 0 -0.4892 3.1157 4.8264 H 0 0 0 0 0 0 -0.7827 4.2561 9.9961 H 0 0 0 0 0 0 -2.4673 4.5469 9.5841 H 0 0 0 0 0 0 -2.0130 4.2353 11.2573 H 0 0 0 0 0 0 -1.0657 1.6302 1.2930 N 0 3 2 0 0 0 -0.8494 1.0611 0.4879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 53 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03293049 > 13_S_25_12_15_14 > 53_R_15_24_16_54 > 34.5487 > 4.82284e-05 > 1 > 13_S_25_12_15_14 > 53_R_15_24_16_54 > 13_S_25_12_15_14 > 53_R_15_24_16_54 > ZINC03293049-1192 $$$$ ZINC03293097 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.1614 2.6574 1.9441 C 0 0 0 0 0 0 -6.1269 1.5510 1.7065 C 0 0 0 0 0 0 -5.7368 1.4146 0.2247 C 0 0 0 0 0 0 -4.7283 0.3663 0.0357 N 0 0 0 0 0 0 -5.0998 -0.9119 -0.2459 C 0 0 0 0 0 0 -6.2676 -1.2648 -0.3943 O 0 0 0 0 0 0 -3.9706 -1.9029 -0.3494 C 0 0 0 0 0 0 -4.2587 -3.2681 -0.5753 C 0 0 0 0 0 0 -3.2232 -4.2162 -0.6314 C 0 0 0 0 0 0 -1.8932 -3.8043 -0.4490 C 0 0 0 0 0 0 -1.5968 -2.4459 -0.2267 C 0 0 0 0 0 0 -2.6256 -1.4659 -0.1944 C 0 0 0 0 0 0 -2.4089 -0.0002 0.0318 C 0 0 0 0 0 0 -3.4206 0.8035 0.1537 N 0 0 0 0 0 0 -1.0256 0.5995 0.0921 C 0 0 0 0 0 0 -0.0019 0.0424 -0.3023 O 0 0 0 0 0 0 -0.9655 1.8557 0.5657 N 0 0 0 0 0 0 0.2308 2.6502 0.8601 C 0 0 0 0 0 0 1.0580 3.0570 -0.3910 C 0 0 1 0 0 0 0.3224 3.4442 -1.0991 H 0 0 0 0 0 0 2.0329 4.2053 -0.1260 C 0 0 0 0 0 0 2.2241 5.1962 -1.1160 C 0 0 0 0 0 0 3.1232 6.2577 -0.8996 C 0 0 0 0 0 0 3.8372 6.3411 0.3095 C 0 0 0 0 0 0 3.6494 5.3646 1.3045 C 0 0 0 0 0 0 2.7507 4.3022 1.0909 C 0 0 0 0 0 0 1.8628 2.0000 -2.5008 C 0 0 0 0 0 0 2.9869 1.4325 -0.3839 C 0 0 0 0 0 0 -6.7833 3.6313 1.6320 H 0 0 0 0 0 0 -8.0815 2.4620 1.3917 H 0 0 0 0 0 0 -7.4218 2.7261 3.0009 H 0 0 0 0 0 0 -6.5320 0.6036 2.0660 H 0 0 0 0 0 0 -5.2396 1.7541 2.3070 H 0 0 0 0 0 0 -5.3498 2.3656 -0.1444 H 0 0 0 0 0 0 -6.6264 1.2152 -0.3773 H 0 0 0 0 0 0 -5.2834 -3.5944 -0.6964 H 0 0 0 0 0 0 -3.4528 -5.2596 -0.7997 H 0 0 0 0 0 0 -1.0980 -4.5363 -0.4741 H 0 0 0 0 0 0 -0.5596 -2.2003 -0.0731 H 0 0 0 0 0 0 -1.8609 2.2481 0.8412 H 0 0 0 0 0 0 -0.1216 3.5558 1.3573 H 0 0 0 0 0 0 0.8399 2.1240 1.5964 H 0 0 0 0 0 0 1.6821 5.1614 -2.0507 H 0 0 0 0 0 0 3.2645 7.0158 -1.6582 H 0 0 0 0 0 0 4.5249 7.1592 0.4767 H 0 0 0 0 0 0 4.1958 5.4376 2.2352 H 0 0 0 0 0 0 2.6301 3.5720 1.8780 H 0 0 0 0 0 0 2.5574 2.7948 -2.7768 H 0 0 0 0 0 0 2.2329 1.0663 -2.9270 H 0 0 0 0 0 0 0.8995 2.2075 -2.9689 H 0 0 0 0 0 0 2.8540 1.2907 0.6888 H 0 0 0 0 0 0 3.2992 0.4718 -0.7957 H 0 0 0 0 0 0 3.8023 2.1411 -0.5396 H 0 0 0 0 0 0 1.7298 1.8868 -1.0293 N 0 3 0 0 0 0 1.0629 1.1232 -0.8630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 54 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03293097 > 19_R_54_18_21_20 > 64.1982 > 7.42857e-05 > 1 > 19_R_54_18_21_20 > 19_R_54_18_21_20 > ZINC03293097-1193 $$$$ ZINC03293098 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.4091 2.8415 0.2690 C 0 0 0 0 0 0 -5.9845 2.6850 0.7822 C 0 0 0 0 0 0 -4.7465 3.4468 0.2763 C 0 0 1 0 0 0 -4.4171 4.1765 1.0188 H 0 0 0 0 0 0 -3.5701 2.5286 -0.0816 C 0 0 0 0 0 0 -2.4626 3.3822 -0.3148 O 0 0 0 0 0 0 -1.2501 2.8186 -0.6612 C 0 0 0 0 0 0 -1.0535 1.4215 -0.8104 C 0 0 0 0 0 0 0.2069 0.9078 -1.1685 C 0 0 0 0 0 0 1.2900 1.7773 -1.3833 C 0 0 0 0 0 0 1.1155 3.1669 -1.2393 C 0 0 0 0 0 0 -0.1534 3.6899 -0.8778 C 0 0 0 0 0 0 -0.3050 5.0886 -0.7371 C 0 0 0 0 0 0 0.7865 5.9522 -0.9537 C 0 0 0 0 0 0 2.0410 5.4260 -1.3131 C 0 0 0 0 0 0 2.2054 4.0355 -1.4554 C 0 0 0 0 0 0 -5.1581 4.1284 -0.8960 O 0 0 0 0 0 0 -7.3361 4.5247 1.8081 C 0 0 0 0 0 0 -8.0274 3.9115 3.0500 C 0 0 0 0 0 0 -8.1038 4.9308 4.1987 C 0 0 0 0 0 0 -8.8133 6.2201 3.7544 C 0 0 0 0 0 0 -8.1408 6.8310 2.5145 C 0 0 0 0 0 0 -8.0591 5.8148 1.3630 C 0 0 0 0 0 0 -8.6952 2.0885 1.0048 H 0 0 0 0 0 0 -9.2507 3.5205 0.1323 H 0 0 0 0 0 0 -8.2555 2.3326 -0.6839 H 0 0 0 0 0 0 -6.1259 1.8063 0.1496 H 0 0 0 0 0 0 -5.8399 2.3118 1.7973 H 0 0 0 0 0 0 -3.7995 1.9181 -0.9573 H 0 0 0 0 0 0 -3.3487 1.8634 0.7551 H 0 0 0 0 0 0 -1.8510 0.7119 -0.6579 H 0 0 0 0 0 0 0.3464 -0.1580 -1.2802 H 0 0 0 0 0 0 2.2542 1.3734 -1.6585 H 0 0 0 0 0 0 -1.2578 5.5130 -0.4604 H 0 0 0 0 0 0 0.6632 7.0201 -0.8440 H 0 0 0 0 0 0 2.8788 6.0883 -1.4793 H 0 0 0 0 0 0 3.1729 3.6408 -1.7311 H 0 0 0 0 0 0 -4.3661 4.4292 -1.3384 H 0 0 0 0 0 0 -6.3366 4.8360 2.1159 H 0 0 0 0 0 0 -9.0428 3.5916 2.8119 H 0 0 0 0 0 0 -7.4948 3.0248 3.3957 H 0 0 0 0 0 0 -7.1000 5.1697 4.5540 H 0 0 0 0 0 0 -8.6305 4.4961 5.0500 H 0 0 0 0 0 0 -8.8123 6.9444 4.5712 H 0 0 0 0 0 0 -9.8627 6.0102 3.5402 H 0 0 0 0 0 0 -7.1402 7.1796 2.7759 H 0 0 0 0 0 0 -8.6941 7.7154 2.1935 H 0 0 0 0 0 0 -7.5387 6.2720 0.5195 H 0 0 0 0 0 0 -9.0716 5.5983 1.0210 H 0 0 0 0 0 0 -7.1772 3.5639 0.6772 N 0 3 2 0 0 0 -6.8878 4.1235 -0.1256 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03293098 > 3_S_17_5_2_4 > 50_R_18_2_1_51 > 45.2037 > 8.59073e-05 > 1 > 3_S_17_5_2_4 > 50_R_18_2_1_51 > 3_S_17_5_2_4 > 50_R_18_2_1_51 > ZINC03293098-1194 $$$$ ZINC03293099 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.8592 9.7711 2.9486 C 0 0 0 0 0 0 -1.9052 8.9340 2.0885 C 0 0 0 0 0 0 -0.9111 8.1175 2.9327 C 0 0 0 0 0 0 -0.0273 7.3095 2.0859 N 0 0 0 0 0 0 1.1698 7.8010 1.6658 C 0 0 0 0 0 0 1.5690 8.9344 1.9231 O 0 0 0 0 0 0 2.0062 6.8484 0.8529 C 0 0 0 0 0 0 3.3077 7.2277 0.4533 C 0 0 0 0 0 0 4.1205 6.3369 -0.2680 C 0 0 0 0 0 0 3.6390 5.0558 -0.5827 C 0 0 0 0 0 0 2.3420 4.6712 -0.1922 C 0 0 0 0 0 0 1.4921 5.5666 0.5117 C 0 0 0 0 0 0 0.0995 5.2500 0.9657 C 0 0 0 0 0 0 -0.5527 6.0832 1.7173 N 0 0 0 0 0 0 -0.6067 3.9864 0.5402 C 0 0 0 0 0 0 -0.2488 3.2624 -0.3881 O 0 0 0 0 0 0 -1.7342 3.7043 1.2147 N 0 0 0 0 0 0 -2.5635 2.4994 1.1167 C 0 0 0 0 0 0 -3.3057 2.3374 -0.2390 C 0 0 2 0 0 0 -3.7586 3.3127 -0.4285 H 0 0 0 0 0 0 -4.4633 1.3395 -0.1809 C 0 0 0 0 0 0 -4.3720 0.1413 0.5684 C 0 0 0 0 0 0 -5.4494 -0.7646 0.5964 C 0 0 0 0 0 0 -6.6277 -0.4822 -0.1183 C 0 0 0 0 0 0 -6.7308 0.7089 -0.8595 C 0 0 0 0 0 0 -5.6548 1.6164 -0.8896 C 0 0 0 0 0 0 -1.9174 0.6365 -1.4798 C 0 0 0 0 0 0 -2.8029 2.6051 -2.6663 C 0 0 0 0 0 0 -2.3103 10.4821 3.5676 H 0 0 0 0 0 0 -3.5468 10.3426 2.3243 H 0 0 0 0 0 0 -3.4560 9.1425 3.6100 H 0 0 0 0 0 0 -1.3556 9.5984 1.4194 H 0 0 0 0 0 0 -2.4874 8.2674 1.4518 H 0 0 0 0 0 0 -1.4550 7.4645 3.6171 H 0 0 0 0 0 0 -0.3310 8.7851 3.5743 H 0 0 0 0 0 0 3.6916 8.2062 0.7109 H 0 0 0 0 0 0 5.1173 6.6329 -0.5653 H 0 0 0 0 0 0 4.2712 4.3637 -1.1211 H 0 0 0 0 0 0 2.0413 3.6681 -0.4442 H 0 0 0 0 0 0 -1.9699 4.3705 1.9441 H 0 0 0 0 0 0 -1.9569 1.6247 1.3550 H 0 0 0 0 0 0 -3.3039 2.5753 1.9152 H 0 0 0 0 0 0 -3.4839 -0.1072 1.1311 H 0 0 0 0 0 0 -5.3782 -1.6786 1.1704 H 0 0 0 0 0 0 -7.4562 -1.1771 -0.0925 H 0 0 0 0 0 0 -7.6421 0.9257 -1.4004 H 0 0 0 0 0 0 -5.7644 2.5280 -1.4601 H 0 0 0 0 0 0 -2.7207 -0.0214 -1.8159 H 0 0 0 0 0 0 -1.1011 0.5576 -2.1992 H 0 0 0 0 0 0 -1.5402 0.2613 -0.5283 H 0 0 0 0 0 0 -3.0067 3.6739 -2.5878 H 0 0 0 0 0 0 -2.0218 2.4811 -3.4179 H 0 0 0 0 0 0 -3.7035 2.1092 -3.0315 H 0 0 0 0 0 0 -2.3694 2.0457 -1.3644 N 0 3 0 0 0 0 -1.5251 2.5673 -1.0989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 54 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03293099 > 19_S_54_18_21_20 > 64.133 > 8.16113e-05 > 1 > 19_S_54_18_21_20 > 19_S_54_18_21_20 > ZINC03293099-1195 $$$$ ZINC03293102 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.0905 10.0283 -1.9664 C 0 0 0 0 0 0 -5.0275 7.9228 -1.0415 C 0 0 0 0 0 0 -3.7589 7.1697 -0.6062 C 0 0 2 0 0 0 -2.9703 7.2912 -1.3517 H 0 0 0 0 0 0 -3.9931 5.6732 -0.3587 C 0 0 0 0 0 0 -2.7094 5.0982 -0.1831 O 0 0 0 0 0 0 -2.6165 3.7421 0.0626 C 0 0 0 0 0 0 -3.7450 2.8876 0.1589 C 0 0 0 0 0 0 -3.5851 1.5129 0.4143 C 0 0 0 0 0 0 -2.2997 0.9685 0.5774 C 0 0 0 0 0 0 -1.1672 1.7997 0.4845 C 0 0 0 0 0 0 -1.3229 3.1866 0.2266 C 0 0 0 0 0 0 -0.1712 4.0019 0.1357 C 0 0 0 0 0 0 1.1131 3.4472 0.3000 C 0 0 0 0 0 0 1.2591 2.0714 0.5565 C 0 0 0 0 0 0 0.1208 1.2488 0.6484 C 0 0 0 0 0 0 -3.3481 7.7681 0.6107 O 0 0 0 0 0 0 -6.0308 10.1071 -0.3570 C 0 0 0 0 0 0 -7.1196 10.2793 -1.4426 C 0 0 0 0 0 0 -8.3738 10.9562 -0.8644 C 0 0 0 0 0 0 -8.0312 12.3015 -0.2042 C 0 0 0 0 0 0 -6.9419 12.1386 0.8683 C 0 0 0 0 0 0 -5.6851 11.4676 0.2895 C 0 0 0 0 0 0 -4.6796 10.0311 -2.8842 H 0 0 0 0 0 0 -3.8174 11.0574 -1.7353 H 0 0 0 0 0 0 -3.1585 9.5031 -2.1775 H 0 0 0 0 0 0 -5.2986 7.6907 -2.0730 H 0 0 0 0 0 0 -5.8568 7.5748 -0.4229 H 0 0 0 0 0 0 -4.4790 5.2236 -1.2266 H 0 0 0 0 0 0 -4.6289 5.5137 0.5146 H 0 0 0 0 0 0 -4.7522 3.2546 0.0424 H 0 0 0 0 0 0 -4.4511 0.8704 0.4864 H 0 0 0 0 0 0 -2.1871 -0.0885 0.7736 H 0 0 0 0 0 0 -0.2605 5.0588 -0.0621 H 0 0 0 0 0 0 1.9887 4.0763 0.2289 H 0 0 0 0 0 0 2.2444 1.6453 0.6826 H 0 0 0 0 0 0 0.2431 0.1933 0.8452 H 0 0 0 0 0 0 -2.6998 7.1870 1.0048 H 0 0 0 0 0 0 -6.4587 9.5038 0.4467 H 0 0 0 0 0 0 -6.7502 10.8888 -2.2682 H 0 0 0 0 0 0 -7.4015 9.3155 -1.8685 H 0 0 0 0 0 0 -8.8470 10.3005 -0.1314 H 0 0 0 0 0 0 -9.1124 11.1110 -1.6528 H 0 0 0 0 0 0 -8.9284 12.7348 0.2419 H 0 0 0 0 0 0 -7.6995 13.0124 -0.9631 H 0 0 0 0 0 0 -7.3316 11.5483 1.6995 H 0 0 0 0 0 0 -6.6863 13.1146 1.2848 H 0 0 0 0 0 0 -4.9490 11.3381 1.0848 H 0 0 0 0 0 0 -5.2431 12.1497 -0.4370 H 0 0 0 0 0 0 -4.8213 9.3814 -0.8449 N 0 3 2 0 0 0 -4.1786 9.3490 -0.0531 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03293102 > 3_R_17_5_2_4 > 50_R_18_2_1_51 > 45.4666 > 5.85532e-05 > 1 > 3_R_17_5_2_4 > 50_R_18_2_1_51 > 3_R_17_5_2_4 > 50_R_18_2_1_51 > ZINC03293102-1196 $$$$ ZINC03304133 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 9.9300 4.2255 -0.9418 C 0 0 0 0 0 0 8.7831 3.2314 -1.1729 C 0 0 0 0 0 0 8.2611 2.6514 0.1537 C 0 0 0 0 0 0 7.0845 1.6854 -0.0736 C 0 0 0 0 0 0 6.4559 2.8926 -2.1420 C 0 0 0 0 0 0 7.6191 3.8798 -1.9432 C 0 0 0 0 0 0 4.7502 1.5398 -0.9395 C 0 0 0 0 0 0 3.5840 2.4315 -0.5282 C 0 0 0 0 0 0 3.8629 3.5448 -0.0860 O 0 0 0 0 0 0 2.3468 1.9355 -0.6765 N 0 0 0 0 0 0 1.0847 2.5236 -0.3901 C 0 0 0 0 0 0 0.9050 3.8190 0.1512 C 0 0 0 0 0 0 -0.3993 4.2773 0.3854 C 0 0 0 0 0 0 -1.5553 3.4987 0.1040 C 0 0 0 0 0 0 -1.3491 2.2095 -0.4350 C 0 0 0 0 0 0 -0.0406 1.7163 -0.6838 C 0 0 0 0 0 0 0.2213 0.4652 -1.2094 O 0 0 0 0 0 0 -0.8827 -0.3793 -1.5107 C 0 0 0 0 0 0 -2.6947 4.3221 0.4832 C 0 0 0 0 0 0 -4.1039 4.2014 0.4822 C 0 0 0 0 0 0 -4.9192 5.2570 0.9460 C 0 0 0 0 0 0 -4.3432 6.4547 1.4204 C 0 0 0 0 0 0 -2.9432 6.6050 1.4340 C 0 0 0 0 0 0 -2.1480 5.5451 0.9691 C 0 0 0 0 0 0 -0.7703 5.5009 0.9032 O 0 0 0 0 0 0 10.7652 3.7539 -0.4217 H 0 0 0 0 0 0 10.3169 4.6113 -1.8863 H 0 0 0 0 0 0 9.6120 5.0809 -0.3439 H 0 0 0 0 0 0 9.1800 2.4111 -1.7750 H 0 0 0 0 0 0 7.9515 3.4614 0.8173 H 0 0 0 0 0 0 9.0671 2.1297 0.6736 H 0 0 0 0 0 0 6.7074 1.3492 0.8940 H 0 0 0 0 0 0 7.4261 0.7966 -0.6074 H 0 0 0 0 0 0 6.7659 2.0780 -2.7992 H 0 0 0 0 0 0 5.6303 3.4049 -2.6401 H 0 0 0 0 0 0 7.2658 4.7651 -1.4105 H 0 0 0 0 0 0 7.9680 4.2341 -2.9151 H 0 0 0 0 0 0 4.7736 0.6860 -0.2603 H 0 0 0 0 0 0 4.6003 1.1488 -1.9474 H 0 0 0 0 0 0 2.2466 0.9999 -1.0485 H 0 0 0 0 0 0 1.7242 4.4759 0.3953 H 0 0 0 0 0 0 -2.2268 1.6195 -0.6480 H 0 0 0 0 0 0 -1.4682 -0.6059 -0.6184 H 0 0 0 0 0 0 -1.5325 0.0660 -2.2656 H 0 0 0 0 0 0 -0.5163 -1.3247 -1.9106 H 0 0 0 0 0 0 -4.5619 3.2918 0.1227 H 0 0 0 0 0 0 -5.9945 5.1473 0.9381 H 0 0 0 0 0 0 -4.9758 7.2566 1.7734 H 0 0 0 0 0 0 -2.4875 7.5156 1.7942 H 0 0 0 0 0 0 5.9950 2.3415 -0.8410 N 0 3 0 0 0 0 5.6661 3.1392 -0.2966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 50 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 50 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03304133 > 14.837 > 8.48431e-05 > 1 > ZINC03304133-1197 $$$$ ZINC03304813 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.6562 2.1918 0.1182 C 0 0 0 0 0 0 1.2010 2.6274 0.0904 C 0 0 0 0 0 0 0.9019 4.0046 0.1002 C 0 0 0 0 0 0 -0.4325 4.4439 0.0607 C 0 0 0 0 0 0 -1.4852 3.5096 0.0241 C 0 0 0 0 0 0 -1.1956 2.1261 0.0380 C 0 0 0 0 0 0 0.1489 1.6795 0.0472 C 0 0 0 0 0 0 0.4640 0.1914 0.0032 C 0 0 0 0 0 0 -2.2252 1.2217 0.0322 O 0 0 0 0 0 0 -2.6462 0.8555 1.3343 C 0 0 0 0 0 0 -3.8303 -0.1022 1.1565 C 0 0 1 0 0 0 -3.5623 -0.8728 0.4309 H 0 0 0 0 0 0 -4.2990 -0.7394 2.4756 C 0 0 0 0 0 0 -6.4847 -1.2952 3.5348 C 0 0 0 0 0 0 -7.9646 -1.4937 3.1820 C 0 0 0 0 0 0 -8.1767 -2.6627 2.2380 C 0 0 0 0 0 0 -9.4651 -3.2192 2.1012 C 0 0 0 0 0 0 -9.6847 -4.2819 1.2053 C 0 0 0 0 0 0 -8.6190 -4.7897 0.4400 C 0 0 0 0 0 0 -7.3311 -4.2371 0.5713 C 0 0 0 0 0 0 -7.1013 -3.1727 1.4689 C 0 0 0 0 0 0 -5.6931 -2.6101 1.6087 C 0 0 0 0 0 0 -4.9330 0.6390 0.6677 O 0 0 0 0 0 0 -2.9180 4.0039 -0.0386 C 0 0 0 0 0 0 2.9385 1.7467 -0.8362 H 0 0 0 0 0 0 3.3209 3.0368 0.3006 H 0 0 0 0 0 0 2.8285 1.4611 0.9086 H 0 0 0 0 0 0 1.6973 4.7363 0.1260 H 0 0 0 0 0 0 -0.6399 5.5045 0.0541 H 0 0 0 0 0 0 0.8052 -0.1508 0.9800 H 0 0 0 0 0 0 -0.4008 -0.4033 -0.2875 H 0 0 0 0 0 0 1.2472 -0.0143 -0.7265 H 0 0 0 0 0 0 -1.8289 0.3528 1.8544 H 0 0 0 0 0 0 -2.9235 1.7288 1.9279 H 0 0 0 0 0 0 -3.5963 -1.4959 2.8297 H 0 0 0 0 0 0 -4.3221 0.0414 3.2383 H 0 0 0 0 0 0 -6.1440 -2.0910 4.2001 H 0 0 0 0 0 0 -6.3773 -0.3564 4.0806 H 0 0 0 0 0 0 -8.3658 -0.5966 2.7071 H 0 0 0 0 0 0 -8.5468 -1.6487 4.0923 H 0 0 0 0 0 0 -10.2966 -2.8346 2.6762 H 0 0 0 0 0 0 -10.6737 -4.7072 1.1018 H 0 0 0 0 0 0 -8.7929 -5.6062 -0.2475 H 0 0 0 0 0 0 -6.5246 -4.6453 -0.0222 H 0 0 0 0 0 0 -5.2555 -2.5170 0.6137 H 0 0 0 0 0 0 -5.0926 -3.3365 2.1590 H 0 0 0 0 0 0 -4.6056 1.1851 -0.0447 H 0 0 0 0 0 0 -3.4989 3.4103 -0.7443 H 0 0 0 0 0 0 -3.3865 3.9414 0.9429 H 0 0 0 0 0 0 -2.9596 5.0425 -0.3689 H 0 0 0 0 0 0 -5.6631 -1.2964 2.3005 N 0 3 2 0 0 0 -6.0779 -0.6247 1.6576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 51 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03304813 > 11_R_23_10_13_12 > 51_R_13_22_14_52 > 20.9528 > 9.18803e-05 > 1 > 11_R_23_10_13_12 > 51_R_13_22_14_52 > 11_R_23_10_13_12 > 51_R_13_22_14_52 > ZINC03304813-1198 $$$$ ZINC03304814 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.0838 0.5089 1.6640 C 0 0 0 0 0 0 0.6844 1.0902 1.7759 C 0 0 0 0 0 0 0.3166 1.7554 2.9627 C 0 0 0 0 0 0 -0.9645 2.3175 3.0964 C 0 0 0 0 0 0 -1.8980 2.2088 2.0482 C 0 0 0 0 0 0 -1.5468 1.5236 0.8635 C 0 0 0 0 0 0 -0.2457 0.9820 0.7124 C 0 0 0 0 0 0 0.1574 0.2965 -0.5852 C 0 0 0 0 0 0 -2.4754 1.4003 -0.1369 O 0 0 0 0 0 0 -3.1907 0.1787 -0.0818 C 0 0 0 0 0 0 -4.2274 0.2293 -1.2102 C 0 0 2 0 0 0 -4.7651 1.1783 -1.1613 H 0 0 0 0 0 0 -5.2118 -0.9519 -1.1828 C 0 0 0 0 0 0 -7.0362 -0.1474 -2.6803 C 0 0 0 0 0 0 -7.3867 -0.0359 -4.1695 C 0 0 0 0 0 0 -7.5034 -1.3967 -4.8315 C 0 0 0 0 0 0 -8.1712 -1.5120 -6.0680 C 0 0 0 0 0 0 -8.2603 -2.7612 -6.7096 C 0 0 0 0 0 0 -7.6793 -3.8989 -6.1202 C 0 0 0 0 0 0 -7.0099 -3.7897 -4.8868 C 0 0 0 0 0 0 -6.9175 -2.5414 -4.2352 C 0 0 0 0 0 0 -6.2074 -2.4564 -2.8903 C 0 0 0 0 0 0 -3.5457 0.1428 -2.4483 O 0 0 0 0 0 0 -3.2707 2.8350 2.2034 C 0 0 0 0 0 0 2.6734 1.0727 0.9408 H 0 0 0 0 0 0 2.6070 0.5452 2.6201 H 0 0 0 0 0 0 2.0478 -0.5337 1.3482 H 0 0 0 0 0 0 1.0213 1.8496 3.7770 H 0 0 0 0 0 0 -1.2222 2.8358 4.0090 H 0 0 0 0 0 0 0.1927 -0.7838 -0.4460 H 0 0 0 0 0 0 1.1418 0.6338 -0.9098 H 0 0 0 0 0 0 -0.5335 0.5161 -1.3975 H 0 0 0 0 0 0 -2.5252 -0.6804 -0.1867 H 0 0 0 0 0 0 -3.6907 0.0892 0.8845 H 0 0 0 0 0 0 -4.6442 -1.8651 -0.9915 H 0 0 0 0 0 0 -5.9332 -0.8589 -0.3689 H 0 0 0 0 0 0 -7.8929 -0.5258 -2.1191 H 0 0 0 0 0 0 -6.8174 0.8474 -2.2905 H 0 0 0 0 0 0 -6.6218 0.5356 -4.6984 H 0 0 0 0 0 0 -8.3231 0.5118 -4.2921 H 0 0 0 0 0 0 -8.6161 -0.6454 -6.5382 H 0 0 0 0 0 0 -8.7728 -2.8474 -7.6580 H 0 0 0 0 0 0 -7.7500 -4.8567 -6.6174 H 0 0 0 0 0 0 -6.5745 -4.6770 -4.4481 H 0 0 0 0 0 0 -5.2892 -3.0449 -2.9391 H 0 0 0 0 0 0 -6.8477 -2.9164 -2.1355 H 0 0 0 0 0 0 -2.8086 0.7491 -2.4018 H 0 0 0 0 0 0 -3.5790 3.3208 1.2775 H 0 0 0 0 0 0 -4.0070 2.0754 2.4633 H 0 0 0 0 0 0 -3.2694 3.5914 2.9890 H 0 0 0 0 0 0 -5.8836 -1.0625 -2.4998 N 0 3 2 0 0 0 -5.1484 -0.7458 -3.1294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 51 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03304814 > 11_S_23_10_13_12 > 51_R_13_22_14_52 > 20.8758 > 6.72389e-05 > 1 > 11_S_23_10_13_12 > 51_R_13_22_14_52 > 11_S_23_10_13_12 > 51_R_13_22_14_52 > ZINC03304814-1199 $$$$ ZINC03305287 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.0002 1.2355 -0.4104 C 0 0 0 0 0 0 0.6729 1.1718 1.9611 C 0 0 0 0 0 0 0.3811 -0.2776 2.3884 C 0 0 1 0 0 0 0.6618 -0.9704 1.5925 H 0 0 0 0 0 0 1.0918 -0.6838 3.6871 C 0 0 0 0 0 0 0.9042 -2.0829 3.8235 O 0 0 0 0 0 0 1.4536 -2.7153 4.9177 C 0 0 0 0 0 0 2.1910 -2.0507 5.9339 C 0 0 0 0 0 0 2.7179 -2.7757 7.0197 C 0 0 0 0 0 0 2.5009 -4.1600 7.0771 C 0 0 0 0 0 0 1.7691 -4.8671 6.0828 C 0 0 0 0 0 0 1.2530 -4.1113 5.0057 C 0 0 0 0 0 0 1.7699 -6.2616 6.5019 C 0 0 0 0 0 0 1.2543 -7.4872 6.0194 C 0 0 0 0 0 0 1.4665 -8.6893 6.7294 C 0 0 0 0 0 0 2.1981 -8.6915 7.9361 C 0 0 0 0 0 0 2.7240 -7.4874 8.4422 C 0 0 0 0 0 0 2.5034 -6.3015 7.7232 C 0 0 0 0 0 0 2.9343 -5.0327 8.0531 O 0 0 0 0 0 0 -1.0178 -0.3549 2.5981 O 0 0 0 0 0 0 -0.8256 3.0182 1.1882 C 0 0 0 0 0 0 -1.7617 3.1017 2.4216 C 0 0 0 0 0 0 -2.2370 4.5379 2.6932 C 0 0 0 0 0 0 -2.9429 5.1307 1.4672 C 0 0 0 0 0 0 -2.0380 5.0634 0.2304 C 0 0 0 0 0 0 -1.5581 3.6272 -0.0384 C 0 0 0 0 0 0 0.3560 0.2061 -0.4643 H 0 0 0 0 0 0 0.7871 1.8809 -0.8035 H 0 0 0 0 0 0 -0.8618 1.2936 -1.0766 H 0 0 0 0 0 0 1.6800 1.2696 1.5511 H 0 0 0 0 0 0 0.6562 1.8042 2.8492 H 0 0 0 0 0 0 2.1584 -0.4644 3.6111 H 0 0 0 0 0 0 0.6884 -0.1390 4.5431 H 0 0 0 0 0 0 2.3700 -0.9874 5.9109 H 0 0 0 0 0 0 3.2801 -2.2828 7.7992 H 0 0 0 0 0 0 0.6938 -4.6207 4.2354 H 0 0 0 0 0 0 0.6922 -7.5034 5.0976 H 0 0 0 0 0 0 1.0653 -9.6167 6.3460 H 0 0 0 0 0 0 2.3552 -9.6164 8.4725 H 0 0 0 0 0 0 3.2861 -7.4723 9.3644 H 0 0 0 0 0 0 -1.1892 -1.1775 3.0530 H 0 0 0 0 0 0 0.0554 3.6370 1.3721 H 0 0 0 0 0 0 -2.6346 2.4642 2.2687 H 0 0 0 0 0 0 -1.2780 2.7291 3.3243 H 0 0 0 0 0 0 -1.3886 5.1667 2.9686 H 0 0 0 0 0 0 -2.9148 4.5512 3.5485 H 0 0 0 0 0 0 -3.2276 6.1658 1.6651 H 0 0 0 0 0 0 -3.8732 4.5922 1.2772 H 0 0 0 0 0 0 -1.1797 5.7230 0.3694 H 0 0 0 0 0 0 -2.5758 5.4462 -0.6387 H 0 0 0 0 0 0 -0.9068 3.6616 -0.9125 H 0 0 0 0 0 0 -2.4192 3.0133 -0.3091 H 0 0 0 0 0 0 -0.3587 1.6103 0.9831 N 0 3 1 0 0 0 -1.1376 1.0125 1.2583 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03305287 > 3_S_20_5_2_4 > 53_S_21_2_1_54 > 43.5146 > 9.95949e-05 > 1 > 3_S_20_5_2_4 > 53_S_21_2_1_54 > 3_S_20_5_2_4 > 53_S_21_2_1_54 > ZINC03305287-1200 $$$$ ZINC03305291 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.3031 3.7661 -3.8444 C 0 0 0 0 0 0 0.7351 1.9866 -2.4578 C 0 0 0 0 0 0 -0.0891 2.0660 -1.1613 C 0 0 2 0 0 0 -0.2800 3.1079 -0.8958 H 0 0 0 0 0 0 0.5744 1.3553 0.0266 C 0 0 0 0 0 0 -0.1870 1.6993 1.1727 O 0 0 0 0 0 0 0.2015 1.1946 2.3947 C 0 0 0 0 0 0 1.3151 0.3327 2.5823 C 0 0 0 0 0 0 1.6414 -0.1378 3.8685 C 0 0 0 0 0 0 0.8488 0.2598 4.9548 C 0 0 0 0 0 0 -0.2750 1.1209 4.8144 C 0 0 0 0 0 0 -0.5767 1.5761 3.5108 C 0 0 0 0 0 0 -0.8196 1.2893 6.1543 C 0 0 0 0 0 0 -1.8958 1.9843 6.7538 C 0 0 0 0 0 0 -2.1204 1.9051 8.1458 C 0 0 0 0 0 0 -1.2744 1.1301 8.9672 C 0 0 0 0 0 0 -0.1945 0.4267 8.4000 C 0 0 0 0 0 0 0.0140 0.5167 7.0142 C 0 0 0 0 0 0 1.0091 -0.0937 6.2783 O 0 0 0 0 0 0 -1.3198 1.4223 -1.4419 O 0 0 0 0 0 0 0.1351 1.4873 -4.8321 C 0 0 0 0 0 0 1.4453 1.8850 -5.5523 C 0 0 0 0 0 0 1.7229 0.9565 -6.7465 C 0 0 0 0 0 0 0.5376 0.9316 -7.7251 C 0 0 0 0 0 0 -0.7696 0.5474 -7.0132 C 0 0 0 0 0 0 -1.0512 1.4793 -5.8227 C 0 0 0 0 0 0 0.6300 4.2308 -4.1649 H 0 0 0 0 0 0 -1.0636 3.9789 -4.5951 H 0 0 0 0 0 0 -0.6229 4.2698 -2.9317 H 0 0 0 0 0 0 1.6068 2.6426 -2.4207 H 0 0 0 0 0 0 1.1227 0.9704 -2.5509 H 0 0 0 0 0 0 0.6030 0.2746 -0.1269 H 0 0 0 0 0 0 1.5986 1.7127 0.1483 H 0 0 0 0 0 0 1.9382 0.0134 1.7619 H 0 0 0 0 0 0 2.4852 -0.7938 4.0249 H 0 0 0 0 0 0 -1.4236 2.2315 3.3731 H 0 0 0 0 0 0 -2.5529 2.5819 6.1399 H 0 0 0 0 0 0 -2.9477 2.4427 8.5871 H 0 0 0 0 0 0 -1.4542 1.0756 10.0315 H 0 0 0 0 0 0 0.4622 -0.1709 9.0150 H 0 0 0 0 0 0 -1.7598 1.2799 -0.6058 H 0 0 0 0 0 0 0.2426 0.4525 -4.4992 H 0 0 0 0 0 0 1.3890 2.9102 -5.9203 H 0 0 0 0 0 0 2.2938 1.8457 -4.8681 H 0 0 0 0 0 0 1.9246 -0.0560 -6.3926 H 0 0 0 0 0 0 2.6248 1.2791 -7.2695 H 0 0 0 0 0 0 0.7395 0.2273 -8.5344 H 0 0 0 0 0 0 0.4275 1.9091 -8.1981 H 0 0 0 0 0 0 -0.7102 -0.4876 -6.6717 H 0 0 0 0 0 0 -1.5993 0.5845 -7.7212 H 0 0 0 0 0 0 -1.9660 1.1563 -5.3228 H 0 0 0 0 0 0 -1.2455 2.4777 -6.2150 H 0 0 0 0 0 0 -0.1409 2.3061 -3.6152 N 0 3 2 0 0 0 -1.0287 1.9647 -3.2461 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03305291 > 3_R_20_5_2_4 > 53_R_21_2_1_54 > 41.9033 > 6.24664e-05 > 1 > 3_R_20_5_2_4 > 53_R_21_2_1_54 > 3_R_20_5_2_4 > 53_R_21_2_1_54 > ZINC03305291-1201 $$$$ ZINC03305635 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.2131 10.4078 1.1063 C 0 0 0 0 0 0 3.2735 9.5322 0.7512 O 0 0 0 0 0 0 2.9890 8.1955 0.5846 C 0 0 0 0 0 0 4.0614 7.3563 0.2299 C 0 0 0 0 0 0 3.8640 5.9762 0.0384 C 0 0 0 0 0 0 2.5882 5.4028 0.1977 C 0 0 0 0 0 0 1.5045 6.2426 0.5551 C 0 0 0 0 0 0 1.7035 7.6245 0.7463 C 0 0 0 0 0 0 2.4861 4.0448 -0.0097 O 0 0 0 0 0 0 1.2193 3.4302 0.1564 C 0 0 0 0 0 0 1.4278 1.9370 -0.1322 C 0 0 1 0 0 0 2.3080 1.5866 0.4105 H 0 0 0 0 0 0 0.2047 1.0710 0.2155 C 0 0 0 0 0 0 -0.9841 -0.8315 -0.8639 C 0 0 0 0 0 0 -0.7830 -2.1495 -1.6300 C 0 0 0 0 0 0 0.0261 -3.0628 -0.8258 N 0 0 0 0 0 0 1.3541 -2.5121 -0.5644 C 0 0 0 0 0 0 1.2187 -1.2085 0.2390 C 0 0 0 0 0 0 -0.5234 -4.1041 -0.0783 C 0 0 0 0 0 0 0.2695 -4.6858 0.8047 N 0 0 0 0 0 0 -0.2538 -5.6876 1.5316 C 0 0 0 0 0 0 -1.5912 -6.0685 1.3941 C 0 0 0 0 0 0 -2.3439 -5.3585 0.4548 C 0 0 0 0 0 0 -1.8065 -4.3591 -0.2649 N 0 0 0 0 0 0 1.6398 1.7736 -1.5235 O 0 0 0 0 0 0 1.4337 10.4204 0.3433 H 0 0 0 0 0 0 1.7754 10.1351 2.0675 H 0 0 0 0 0 0 2.6004 11.4226 1.1974 H 0 0 0 0 0 0 5.0473 7.7803 0.1038 H 0 0 0 0 0 0 4.7049 5.3552 -0.2331 H 0 0 0 0 0 0 0.5058 5.8590 0.6903 H 0 0 0 0 0 0 0.8518 8.2292 1.0175 H 0 0 0 0 0 0 0.4725 3.8612 -0.5134 H 0 0 0 0 0 0 0.8793 3.5669 1.1847 H 0 0 0 0 0 0 -0.6899 1.5819 -0.1462 H 0 0 0 0 0 0 0.0822 0.9593 1.2944 H 0 0 0 0 0 0 -1.5972 -1.0111 0.0215 H 0 0 0 0 0 0 -1.5333 -0.1293 -1.4936 H 0 0 0 0 0 0 -0.2737 -1.9682 -2.5776 H 0 0 0 0 0 0 -1.7484 -2.5800 -1.9009 H 0 0 0 0 0 0 1.8532 -2.3255 -1.5164 H 0 0 0 0 0 0 1.9979 -3.2174 -0.0363 H 0 0 0 0 0 0 2.2080 -0.7737 0.3861 H 0 0 0 0 0 0 0.8204 -1.4315 1.2308 H 0 0 0 0 0 0 0.3992 -6.1787 2.2379 H 0 0 0 0 0 0 -2.0184 -6.8717 1.9775 H 0 0 0 0 0 0 -3.3870 -5.5825 0.2870 H 0 0 0 0 0 0 2.2575 2.4505 -1.7946 H 0 0 0 0 0 0 0.3229 -0.2440 -0.4593 N 0 3 0 0 0 0 0.8008 0.0150 -1.3195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03305635 > 11_R_25_10_13_12 > -100.707 > 7.77549e-05 > 1 > 11_R_25_10_13_12 > 11_R_25_10_13_12 > ZINC03305635-1202 $$$$ ZINC03313552 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.7876 7.5785 -5.4359 C 0 0 0 0 0 0 7.2568 6.1939 -5.8283 C 0 0 0 0 0 0 5.9343 6.0024 -5.3369 O 0 0 0 0 0 0 4.8651 6.3641 -6.0768 C 0 0 0 0 0 0 4.9847 6.8710 -7.1939 O 0 0 0 0 0 0 3.5679 6.0739 -5.4306 C 0 0 0 0 0 0 3.3726 5.7492 -4.0334 C 0 0 0 0 0 0 2.0633 5.4881 -3.7277 C 0 0 0 0 0 0 1.0294 5.6734 -5.0987 S 0 0 0 0 0 0 2.3760 6.0865 -6.1459 C 0 0 0 0 0 0 2.2259 6.3771 -7.4713 N 0 0 0 0 0 0 1.1410 6.2755 -8.2600 C 0 0 0 0 0 0 0.0462 5.8539 -7.8979 O 0 0 0 0 0 0 1.3311 6.7106 -9.7061 C 0 0 0 0 0 0 1.5159 5.1119 -2.3896 C 0 0 0 0 0 0 3.7597 5.6778 -1.5324 C 0 0 0 0 0 0 4.4033 5.6508 -2.9360 C 0 0 0 0 0 0 2.1362 4.5304 -0.0537 C 0 0 0 0 0 0 1.2029 3.3387 0.0327 C 0 0 0 0 0 0 1.7300 2.0285 0.0499 C 0 0 0 0 0 0 0.8631 0.9203 0.1057 C 0 0 0 0 0 0 -0.5301 1.1160 0.1472 C 0 0 0 0 0 0 -1.0588 2.4204 0.1393 C 0 0 0 0 0 0 -0.1954 3.5311 0.0845 C 0 0 0 0 0 0 7.1892 8.3739 -5.8815 H 0 0 0 0 0 0 7.7819 7.7145 -4.3545 H 0 0 0 0 0 0 8.8136 7.7086 -5.7816 H 0 0 0 0 0 0 7.8948 5.4251 -5.3921 H 0 0 0 0 0 0 7.3041 6.0536 -6.9097 H 0 0 0 0 0 0 3.0618 6.7105 -7.9364 H 0 0 0 0 0 0 2.0877 6.0974 -10.1956 H 0 0 0 0 0 0 0.3981 6.6039 -10.2607 H 0 0 0 0 0 0 1.6368 7.7556 -9.7563 H 0 0 0 0 0 0 0.8177 4.2807 -2.5048 H 0 0 0 0 0 0 0.9439 5.9512 -1.9900 H 0 0 0 0 0 0 3.4128 6.6879 -1.3045 H 0 0 0 0 0 0 4.5181 5.4321 -0.7871 H 0 0 0 0 0 0 5.1150 6.4757 -2.9982 H 0 0 0 0 0 0 4.9862 4.7366 -3.0606 H 0 0 0 0 0 0 1.6439 5.4282 0.3258 H 0 0 0 0 0 0 2.9840 4.3404 0.6073 H 0 0 0 0 0 0 2.7964 1.8521 0.0302 H 0 0 0 0 0 0 1.2623 -0.0849 0.1235 H 0 0 0 0 0 0 -1.1949 0.2640 0.1942 H 0 0 0 0 0 0 -2.1302 2.5642 0.1811 H 0 0 0 0 0 0 -0.6246 4.5237 0.0869 H 0 0 0 0 0 0 2.6060 4.7406 -1.4457 N 0 3 1 0 0 0 2.9376 3.8405 -1.7633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 47 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03313552 > 47_S_15_18_16_48 > 26.7829 > 7.10632e-05 > 1 > 47_S_15_18_16_48 > 47_S_15_18_16_48 > ZINC03313552-1203 $$$$ ZINC03320266 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.5465 1.0211 2.1273 C 0 0 0 0 0 0 3.3154 1.9442 2.1841 C 0 0 0 0 0 0 4.3318 4.0663 1.3075 C 0 0 0 0 0 0 4.1495 4.8988 2.5870 C 0 0 0 0 0 0 3.2343 2.5020 -0.2679 C 0 0 0 0 0 0 1.9704 1.6729 -0.5591 C 0 0 0 0 0 0 0.8537 2.4658 -0.1989 O 0 0 0 0 0 0 -0.3364 1.8685 0.0030 C 0 0 0 0 0 0 -0.4976 0.6534 -0.0878 O 0 0 0 0 0 0 -1.3983 2.8267 0.4147 C 0 0 0 0 0 0 -1.1999 4.2271 0.3661 C 0 0 0 0 0 0 -2.2113 5.1074 0.7948 C 0 0 0 0 0 0 -3.4392 4.6092 1.2895 C 0 0 0 0 0 0 -3.6486 3.2126 1.3073 C 0 0 0 0 0 0 -2.6378 2.3309 0.8766 C 0 0 0 0 0 0 -4.4748 5.4825 1.7314 N 0 0 0 0 0 0 -4.2634 6.6052 2.4686 C 0 0 0 0 0 0 -3.1788 7.0420 2.8589 O 0 0 0 0 0 0 -5.5631 7.2755 2.7763 C 0 0 0 0 0 0 -5.7342 8.4677 3.5051 C 0 0 0 0 0 0 -7.0486 8.9523 3.6984 C 0 0 0 0 0 0 -8.1607 8.2512 3.1700 C 0 0 0 0 0 0 -7.9748 7.0549 2.4409 C 0 0 0 0 0 0 -6.6587 6.5970 2.2646 C 0 0 0 0 0 0 -6.1556 5.1674 1.4166 S 0 0 0 0 0 0 4.6091 0.4630 1.1933 H 0 0 0 0 0 0 5.4811 1.5659 2.2616 H 0 0 0 0 0 0 4.4987 0.2823 2.9290 H 0 0 0 0 0 0 3.2530 2.3963 3.1742 H 0 0 0 0 0 0 2.4117 1.3380 2.1109 H 0 0 0 0 0 0 5.3334 3.6352 1.2741 H 0 0 0 0 0 0 4.2797 4.7579 0.4645 H 0 0 0 0 0 0 3.1469 5.3226 2.6592 H 0 0 0 0 0 0 4.3444 4.3239 3.4925 H 0 0 0 0 0 0 4.8509 5.7349 2.5965 H 0 0 0 0 0 0 4.1280 1.9256 -0.5099 H 0 0 0 0 0 0 3.2330 3.3496 -0.9555 H 0 0 0 0 0 0 1.9920 0.7351 -0.0013 H 0 0 0 0 0 0 1.9122 1.4154 -1.6177 H 0 0 0 0 0 0 -0.2801 4.6523 -0.0054 H 0 0 0 0 0 0 -2.0368 6.1731 0.7414 H 0 0 0 0 0 0 -4.5826 2.8044 1.6667 H 0 0 0 0 0 0 -2.8214 1.2655 0.9128 H 0 0 0 0 0 0 -4.8792 8.9947 3.9048 H 0 0 0 0 0 0 -7.2062 9.8660 4.2546 H 0 0 0 0 0 0 -9.1591 8.6344 3.3262 H 0 0 0 0 0 0 -8.8149 6.5114 2.0334 H 0 0 0 0 0 0 3.2935 3.0100 1.1358 N 0 3 0 0 0 0 2.4102 3.4903 1.2650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 48 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03320266 > 62.1505 > 4.99126e-05 > 1 > ZINC03320266-1204 $$$$ ZINC03320319 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.3153 5.1610 1.2307 C 0 0 0 0 0 0 -0.0081 3.7930 0.6430 C 0 0 0 0 0 0 -1.0476 2.8399 0.6046 C 0 0 0 0 0 0 -0.8452 1.5689 0.0353 C 0 0 0 0 0 0 0.4025 1.2193 -0.5316 C 0 0 0 0 0 0 1.4395 2.1781 -0.4953 C 0 0 0 0 0 0 1.2583 3.4429 0.1014 C 0 0 0 0 0 0 2.7232 4.5060 0.1598 S 0 0 0 0 0 0 3.6022 4.1414 -0.9585 O 0 0 0 0 0 0 2.3392 5.9037 0.3898 O 0 0 0 0 0 0 3.5431 3.9778 1.5985 N 0 0 0 0 0 0 3.0942 4.4441 2.9185 C 0 0 0 0 0 0 2.2663 3.3511 3.6155 C 0 0 0 0 0 0 3.4483 1.6166 2.3485 C 0 0 0 0 0 0 4.2647 2.6946 1.6081 C 0 0 0 0 0 0 2.3515 1.0181 4.4752 C 0 0 0 0 0 0 2.2667 1.3831 5.9442 C 0 0 0 0 0 0 3.4042 1.2534 6.7713 C 0 0 0 0 0 0 3.3322 1.6125 8.1309 C 0 0 0 0 0 0 2.1257 2.0978 8.6694 C 0 0 0 0 0 0 0.9872 2.2190 7.8508 C 0 0 0 0 0 0 1.0550 1.8606 6.4909 C 0 0 0 0 0 0 0.6569 -0.1456 -1.1957 C 0 0 0 0 0 0 1.8215 -0.8597 -0.4804 C 0 0 0 0 0 0 -0.5715 -1.0790 -1.1408 C 0 0 0 0 0 0 1.0206 0.0656 -2.6783 C 0 0 0 0 0 0 0.3583 5.4114 2.0473 H 0 0 0 0 0 0 -0.2292 5.9303 0.4617 H 0 0 0 0 0 0 -1.3330 5.2109 1.6193 H 0 0 0 0 0 0 -2.0262 3.0840 0.9953 H 0 0 0 0 0 0 -1.6833 0.8876 0.0213 H 0 0 0 0 0 0 2.3995 1.9488 -0.9335 H 0 0 0 0 0 0 3.9696 4.7054 3.5155 H 0 0 0 0 0 0 2.5229 5.3684 2.8219 H 0 0 0 0 0 0 1.3267 3.1835 3.0874 H 0 0 0 0 0 0 2.0017 3.7072 4.6120 H 0 0 0 0 0 0 2.5636 1.3385 1.7762 H 0 0 0 0 0 0 4.0535 0.7121 2.4324 H 0 0 0 0 0 0 4.4845 2.3765 0.5869 H 0 0 0 0 0 0 5.2344 2.8429 2.0864 H 0 0 0 0 0 0 1.3553 0.8295 4.0692 H 0 0 0 0 0 0 2.8997 0.0771 4.3968 H 0 0 0 0 0 0 4.3384 0.8701 6.3851 H 0 0 0 0 0 0 4.1993 1.5095 8.7695 H 0 0 0 0 0 0 2.0702 2.3675 9.7155 H 0 0 0 0 0 0 0.0598 2.5813 8.2737 H 0 0 0 0 0 0 0.1656 1.9535 5.8829 H 0 0 0 0 0 0 1.6008 -1.0146 0.5758 H 0 0 0 0 0 0 2.0081 -1.8409 -0.9198 H 0 0 0 0 0 0 2.7549 -0.3021 -0.5518 H 0 0 0 0 0 0 -1.4267 -0.6523 -1.6673 H 0 0 0 0 0 0 -0.3612 -2.0385 -1.6155 H 0 0 0 0 0 0 -0.8769 -1.2930 -0.1161 H 0 0 0 0 0 0 1.9287 0.6549 -2.8056 H 0 0 0 0 0 0 1.1845 -0.8842 -3.1890 H 0 0 0 0 0 0 0.2212 0.5844 -3.2096 H 0 0 0 0 0 0 3.0382 2.0806 3.6997 N 0 3 0 0 0 0 3.8843 2.2967 4.2075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 57 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 57 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 57 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03320319 > 12.3407 > 0.000104322 > 1 > ZINC03320319-1205 $$$$ ZINC03321376 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.9154 -7.1688 2.2822 C 0 0 0 0 0 0 -3.8047 -6.2165 1.4269 C 0 0 0 0 0 0 -3.8806 -4.9233 0.6216 C 0 0 0 0 0 0 -4.8847 -4.7584 -0.0702 O 0 0 0 0 0 0 -2.8574 -4.0600 0.7332 N 0 0 0 0 0 0 -2.6821 -2.7990 0.0965 C 0 0 0 0 0 0 -3.3720 -2.4028 -1.0760 C 0 0 0 0 0 0 -3.1236 -1.1428 -1.6541 C 0 0 0 0 0 0 -2.1852 -0.2695 -1.0739 C 0 0 0 0 0 0 -1.4906 -0.6530 0.0877 C 0 0 0 0 0 0 -1.7332 -1.9195 0.6616 C 0 0 0 0 0 0 -0.5715 0.2053 0.6339 O 0 0 0 0 0 0 -0.7373 0.5670 1.9464 C 0 0 0 0 0 0 -1.9307 1.1777 2.3899 C 0 0 0 0 0 0 -2.0775 1.5450 3.7420 C 0 0 0 0 0 0 -1.0305 1.3083 4.6540 C 0 0 0 0 0 0 0.1646 0.7075 4.2125 C 0 0 0 0 0 0 0.3108 0.3400 2.8604 C 0 0 0 0 0 0 -4.7324 -8.2830 0.3464 C 0 0 0 0 0 0 -4.1226 -7.9683 -1.0462 C 0 0 0 0 0 0 -3.8179 -9.2401 -1.8534 C 0 0 0 0 0 0 -5.0725 -10.1052 -2.0216 C 0 0 0 0 0 0 -5.6834 -10.4462 -0.6574 C 0 0 0 0 0 0 -5.9876 -9.1776 0.1572 C 0 0 0 0 0 0 -6.0423 -6.2141 2.7956 H 0 0 0 0 0 0 -6.9164 -7.4842 1.9865 H 0 0 0 0 0 0 -5.5198 -7.8896 2.9995 H 0 0 0 0 0 0 -2.8810 -6.7471 1.1920 H 0 0 0 0 0 0 -3.7534 -5.9656 2.4878 H 0 0 0 0 0 0 -2.1264 -4.2951 1.3882 H 0 0 0 0 0 0 -4.0896 -3.0454 -1.5630 H 0 0 0 0 0 0 -3.6512 -0.8451 -2.5491 H 0 0 0 0 0 0 -1.9938 0.6964 -1.5200 H 0 0 0 0 0 0 -1.1822 -2.1959 1.5486 H 0 0 0 0 0 0 -2.7317 1.3698 1.6909 H 0 0 0 0 0 0 -2.9898 2.0171 4.0773 H 0 0 0 0 0 0 -1.1395 1.5982 5.6896 H 0 0 0 0 0 0 0.9731 0.5376 4.9091 H 0 0 0 0 0 0 1.2316 -0.1106 2.5200 H 0 0 0 0 0 0 -4.0055 -8.8613 0.9208 H 0 0 0 0 0 0 -4.8085 -7.3418 -1.6202 H 0 0 0 0 0 0 -3.1964 -7.4000 -0.9622 H 0 0 0 0 0 0 -3.0359 -9.8190 -1.3591 H 0 0 0 0 0 0 -3.4227 -8.9731 -2.8352 H 0 0 0 0 0 0 -4.8234 -11.0225 -2.5584 H 0 0 0 0 0 0 -5.8057 -9.5830 -2.6391 H 0 0 0 0 0 0 -4.9998 -11.0909 -0.1021 H 0 0 0 0 0 0 -6.5969 -11.0264 -0.7998 H 0 0 0 0 0 0 -6.3905 -9.5042 1.1164 H 0 0 0 0 0 0 -6.7793 -8.6165 -0.3429 H 0 0 0 0 0 0 -5.0142 -7.0247 1.1092 N 0 3 1 0 0 0 -5.4904 -6.3943 0.4620 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 51 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 51 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03321376 > 51_S_19_2_1_52 > 29.3235 > 8.18206e-05 > 1 > 51_S_19_2_1_52 > 51_S_19_2_1_52 > ZINC03321376-1206 $$$$ ZINC03322273 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.0632 -3.5234 -1.3494 C 0 0 0 0 0 0 -1.5568 -2.4606 -2.3303 C 0 0 0 0 0 0 -0.0445 -2.3464 -2.3126 C 0 0 0 0 0 0 0.5882 -1.4525 -1.4266 C 0 0 0 0 0 0 1.9921 -1.3476 -1.4046 C 0 0 0 0 0 0 2.7814 -2.1349 -2.2781 C 0 0 0 0 0 0 2.1409 -3.0399 -3.1518 C 0 0 0 0 0 0 0.7370 -3.1427 -3.1723 C 0 0 0 0 0 0 4.2030 -2.1026 -2.3025 N 0 0 0 0 0 0 5.0248 -1.1297 -1.8740 C 0 0 0 0 0 0 4.6694 -0.0552 -1.3930 O 0 0 0 0 0 0 6.5271 -1.3584 -2.0186 C 0 0 0 0 0 0 7.5745 0.8114 -2.4632 C 0 0 0 0 0 0 8.3625 2.0148 -1.9768 C 0 0 0 0 0 0 8.4529 3.1575 -2.8004 C 0 0 0 0 0 0 9.2097 4.2707 -2.3891 C 0 0 0 0 0 0 9.8812 4.2472 -1.1530 C 0 0 0 0 0 0 9.7923 3.1126 -0.3257 C 0 0 0 0 0 0 9.0349 1.9962 -0.7363 C 0 0 0 0 0 0 8.9011 0.8042 0.1821 C 0 0 0 0 0 0 8.3760 -0.4838 -0.4879 C 0 0 1 0 0 0 9.1758 -0.9573 -1.0587 H 0 0 0 0 0 0 7.9125 -1.4177 0.6455 C 0 0 0 0 0 0 6.7369 -1.5627 0.9731 O 0 0 0 0 0 0 8.9579 -2.0139 1.2245 O 0 0 0 0 0 0 8.7410 -2.8888 2.3222 C 0 0 0 0 0 0 -1.6630 -4.5078 -1.5934 H 0 0 0 0 0 0 -1.7693 -3.2871 -0.3263 H 0 0 0 0 0 0 -3.1510 -3.5908 -1.3756 H 0 0 0 0 0 0 -1.9954 -1.4918 -2.0871 H 0 0 0 0 0 0 -1.8899 -2.6993 -3.3413 H 0 0 0 0 0 0 -0.0029 -0.8468 -0.7543 H 0 0 0 0 0 0 2.4342 -0.6620 -0.6979 H 0 0 0 0 0 0 2.7128 -3.6642 -3.8224 H 0 0 0 0 0 0 0.2592 -3.8378 -3.8483 H 0 0 0 0 0 0 4.6249 -2.9091 -2.7369 H 0 0 0 0 0 0 6.7744 -2.3105 -1.5495 H 0 0 0 0 0 0 6.7745 -1.4770 -3.0748 H 0 0 0 0 0 0 8.1736 0.3380 -3.2432 H 0 0 0 0 0 0 6.6566 1.1645 -2.9376 H 0 0 0 0 0 0 7.9499 3.1931 -3.7572 H 0 0 0 0 0 0 9.2782 5.1455 -3.0215 H 0 0 0 0 0 0 10.4605 5.1043 -0.8374 H 0 0 0 0 0 0 10.3033 3.1149 0.6277 H 0 0 0 0 0 0 8.2393 1.1152 0.9942 H 0 0 0 0 0 0 9.8702 0.6057 0.6446 H 0 0 0 0 0 0 9.6923 -3.2868 2.6760 H 0 0 0 0 0 0 8.2640 -2.3641 3.1514 H 0 0 0 0 0 0 8.1077 -3.7291 2.0340 H 0 0 0 0 0 0 7.2363 -0.1881 -1.4128 N 0 3 2 0 0 0 6.5023 0.2284 -0.8420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 50 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03322273 > 21_S_50_23_20_22 > 50_S_21_12_13_51 > -18.9097 > 5.51417e-05 > 1 > 21_S_50_23_20_22 > 50_S_21_12_13_51 > 21_S_50_23_20_22 > 50_S_21_12_13_51 > ZINC03322273-1207 $$$$ ZINC03322276 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.8472 -2.1972 10.3250 C 0 0 0 0 0 0 -1.9162 -3.1879 9.6182 C 0 0 0 0 0 0 -2.0358 -3.1013 8.1086 C 0 0 0 0 0 0 -1.2149 -2.2165 7.3823 C 0 0 0 0 0 0 -1.3273 -2.1301 5.9815 C 0 0 0 0 0 0 -2.2624 -2.9371 5.2880 C 0 0 0 0 0 0 -3.0917 -3.8103 6.0247 C 0 0 0 0 0 0 -2.9774 -3.8951 7.4252 C 0 0 0 0 0 0 -2.4527 -2.8969 3.8788 N 0 0 0 0 0 0 -1.6118 -2.4539 2.9284 C 0 0 0 0 0 0 -0.4928 -1.9992 3.1398 O 0 0 0 0 0 0 -2.0994 -2.5525 1.4778 C 0 0 0 0 0 0 -0.8082 -0.7824 0.3303 C 0 0 0 0 0 0 0.1005 -0.4113 -0.8270 C 0 0 0 0 0 0 0.0613 0.8990 -1.3501 C 0 0 0 0 0 0 0.9227 1.2683 -2.4003 C 0 0 0 0 0 0 1.8280 0.3310 -2.9308 C 0 0 0 0 0 0 1.8703 -0.9773 -2.4144 C 0 0 0 0 0 0 1.0087 -1.3509 -1.3626 C 0 0 0 0 0 0 1.0294 -2.7764 -0.8515 C 0 0 0 0 0 0 0.2148 -3.0310 0.4373 C 0 0 2 0 0 0 0.8207 -2.7393 1.2953 H 0 0 0 0 0 0 -0.0858 -4.5364 0.4944 C 0 0 0 0 0 0 -1.0975 -5.0435 0.0120 O 0 0 0 0 0 0 0.9119 -5.1984 1.0828 O 0 0 0 0 0 0 0.8362 -6.6104 1.2094 C 0 0 0 0 0 0 -2.6175 -1.1697 10.0416 H 0 0 0 0 0 0 -3.8908 -2.3883 10.0731 H 0 0 0 0 0 0 -2.7473 -2.2735 11.4080 H 0 0 0 0 0 0 -2.1418 -4.2051 9.9413 H 0 0 0 0 0 0 -0.8822 -2.9990 9.9105 H 0 0 0 0 0 0 -0.4983 -1.5946 7.8999 H 0 0 0 0 0 0 -0.6886 -1.4268 5.4696 H 0 0 0 0 0 0 -3.8239 -4.4312 5.5295 H 0 0 0 0 0 0 -3.6175 -4.5695 7.9764 H 0 0 0 0 0 0 -3.3217 -3.3065 3.5711 H 0 0 0 0 0 0 -2.9385 -1.8647 1.3628 H 0 0 0 0 0 0 -2.5343 -3.5396 1.3255 H 0 0 0 0 0 0 -0.3452 -0.3984 1.2401 H 0 0 0 0 0 0 -1.7528 -0.2495 0.2094 H 0 0 0 0 0 0 -0.6174 1.6386 -0.9474 H 0 0 0 0 0 0 0.8957 2.2738 -2.7980 H 0 0 0 0 0 0 2.4904 0.6172 -3.7365 H 0 0 0 0 0 0 2.5666 -1.6885 -2.8384 H 0 0 0 0 0 0 0.6657 -3.4000 -1.6719 H 0 0 0 0 0 0 2.0664 -3.0762 -0.6873 H 0 0 0 0 0 0 1.7276 -6.9877 1.7108 H 0 0 0 0 0 0 -0.0340 -6.9040 1.7983 H 0 0 0 0 0 0 0.7700 -7.0876 0.2305 H 0 0 0 0 0 0 -1.0661 -2.2456 0.4264 N 0 3 1 0 0 0 -1.4952 -2.5103 -0.4480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 50 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03322276 > 21_R_50_23_20_22 > 50_R_21_12_13_51 > -15.5954 > 5.39902e-05 > 1 > 21_R_50_23_20_22 > 50_R_21_12_13_51 > 21_R_50_23_20_22 > 50_R_21_12_13_51 > ZINC03322276-1208 $$$$ ZINC03322285 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.5924 10.1379 -4.4334 C 0 0 0 0 0 0 -3.9565 9.1061 -3.5339 C 0 0 0 0 0 0 -3.9716 9.2532 -2.1676 C 0 0 0 0 0 0 -3.1732 7.9409 -1.3699 S 0 0 0 0 0 0 -2.7966 7.1498 -2.8853 C 0 0 0 0 0 0 -3.2819 7.8929 -3.9556 C 0 0 0 0 0 0 -3.0945 7.4373 -5.3535 C 0 0 0 0 0 0 -2.4760 6.4120 -5.6651 O 0 0 0 0 0 0 -3.6570 8.2253 -6.2815 O 0 0 0 0 0 0 -3.5490 7.8942 -7.6563 C 0 0 0 0 0 0 -2.1171 5.9685 -2.9660 N 0 0 0 0 0 0 -1.6300 5.1818 -1.9931 C 0 0 0 0 0 0 -1.7207 5.3839 -0.7831 O 0 0 0 0 0 0 -0.8997 3.9164 -2.4255 C 0 0 0 0 0 0 1.1134 3.6890 -0.9795 C 0 0 0 0 0 0 1.5007 3.3724 0.4701 C 0 0 0 0 0 0 1.1183 1.9573 0.8658 C 0 0 0 0 0 0 1.7183 1.3682 1.9977 C 0 0 0 0 0 0 1.3522 0.0694 2.3965 C 0 0 0 0 0 0 0.3827 -0.6443 1.6684 C 0 0 0 0 0 0 -0.2212 -0.0611 0.5387 C 0 0 0 0 0 0 0.1412 1.2402 0.1303 C 0 0 0 0 0 0 -0.5121 1.8386 -1.1088 C 0 0 0 0 0 0 -4.5671 10.3578 -1.3538 C 0 0 0 0 0 0 -5.4078 9.7081 -5.0157 H 0 0 0 0 0 0 -5.0147 10.9776 -3.8828 H 0 0 0 0 0 0 -3.8668 10.5599 -5.1291 H 0 0 0 0 0 0 -2.5045 7.8636 -7.9689 H 0 0 0 0 0 0 -4.0029 6.9235 -7.8601 H 0 0 0 0 0 0 -4.0625 8.6429 -8.2596 H 0 0 0 0 0 0 -1.9755 5.6627 -3.9234 H 0 0 0 0 0 0 -0.1472 4.1372 -3.1846 H 0 0 0 0 0 0 -1.6360 3.2505 -2.8789 H 0 0 0 0 0 0 1.2599 4.7546 -1.1648 H 0 0 0 0 0 0 1.7633 3.1513 -1.6725 H 0 0 0 0 0 0 2.5740 3.5149 0.6087 H 0 0 0 0 0 0 1.0056 4.0639 1.1546 H 0 0 0 0 0 0 2.4591 1.9066 2.5734 H 0 0 0 0 0 0 1.8133 -0.3803 3.2653 H 0 0 0 0 0 0 0.1044 -1.6421 1.9796 H 0 0 0 0 0 0 -0.9607 -0.6288 -0.0094 H 0 0 0 0 0 0 -1.5830 1.6289 -1.0821 H 0 0 0 0 0 0 -0.1043 1.3361 -1.9877 H 0 0 0 0 0 0 -5.6386 10.4427 -1.5365 H 0 0 0 0 0 0 -4.4278 10.1840 -0.2864 H 0 0 0 0 0 0 -4.1030 11.3142 -1.5956 H 0 0 0 0 0 0 -0.2970 3.3009 -1.2186 N 0 3 2 0 0 0 -0.8319 3.7441 -0.4729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 47 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03322285 > 47_R_14_23_15_48 > 6.94049 > 5.22355e-05 > 1 > 47_R_14_23_15_48 > 47_R_14_23_15_48 > ZINC03322285-1209 $$$$ ZINC03325377 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.6610 1.3639 2.2492 C 0 0 0 0 0 0 5.4217 2.4778 1.4228 C 0 0 0 0 0 0 4.1062 2.9401 1.2235 C 0 0 0 0 0 0 3.0199 2.2903 1.8545 C 0 0 0 0 0 0 3.2675 1.1719 2.6816 C 0 0 0 0 0 0 4.5840 0.7115 2.8779 C 0 0 0 0 0 0 1.6323 2.7528 1.6498 C 0 0 0 0 0 0 1.2391 3.2585 0.4622 C 0 0 0 0 0 0 -0.1517 3.8004 0.1697 C 0 0 0 0 0 0 -0.5529 3.6639 2.6063 C 0 0 0 0 0 0 0.6583 2.7409 2.8213 C 0 0 0 0 0 0 -2.4646 4.0626 1.0624 C 0 0 0 0 0 0 -3.5010 2.9739 1.3190 C 0 0 0 0 0 0 -3.0772 1.8289 1.4703 O 0 0 0 0 0 0 -4.7912 3.3454 1.3696 N 0 0 0 0 0 0 -5.9417 2.5415 1.6013 C 0 0 0 0 0 0 -7.1289 3.2175 1.9839 C 0 0 0 0 0 0 -8.3266 2.5088 2.2204 C 0 0 0 0 0 0 -8.3170 1.1145 2.0599 C 0 0 0 0 0 0 -7.1648 0.4437 1.6749 C 0 0 0 0 0 0 -5.9628 1.1307 1.4344 C 0 0 0 0 0 0 -7.4010 -1.0378 1.5588 C 0 0 0 0 0 0 -8.8253 -1.2308 2.1328 C 0 0 0 0 0 0 -9.4717 0.1700 2.2542 C 0 0 0 0 0 0 6.6712 1.0097 2.4012 H 0 0 0 0 0 0 6.2515 2.9784 0.9438 H 0 0 0 0 0 0 3.9536 3.8043 0.5943 H 0 0 0 0 0 0 2.4579 0.6488 3.1685 H 0 0 0 0 0 0 4.7703 -0.1454 3.5101 H 0 0 0 0 0 0 1.9363 3.2985 -0.3647 H 0 0 0 0 0 0 -0.0796 4.8817 0.0406 H 0 0 0 0 0 0 -0.5030 3.3797 -0.7740 H 0 0 0 0 0 0 -1.3055 3.4528 3.3684 H 0 0 0 0 0 0 -0.2580 4.7075 2.7319 H 0 0 0 0 0 0 0.3396 1.7136 3.0063 H 0 0 0 0 0 0 1.1862 3.0688 3.7189 H 0 0 0 0 0 0 -2.6217 4.9185 1.7209 H 0 0 0 0 0 0 -2.5987 4.4091 0.0362 H 0 0 0 0 0 0 -4.9920 4.3294 1.2756 H 0 0 0 0 0 0 -7.1384 4.2904 2.1071 H 0 0 0 0 0 0 -9.2290 3.0248 2.5159 H 0 0 0 0 0 0 -5.0979 0.5663 1.1220 H 0 0 0 0 0 0 -7.3557 -1.3300 0.5091 H 0 0 0 0 0 0 -6.6536 -1.6074 2.1123 H 0 0 0 0 0 0 -9.4281 -1.9274 1.5492 H 0 0 0 0 0 0 -8.7355 -1.6525 3.1348 H 0 0 0 0 0 0 -9.9533 0.3195 3.2213 H 0 0 0 0 0 0 -10.2098 0.3347 1.4683 H 0 0 0 0 0 0 -1.1172 3.4700 1.2490 N 0 3 1 0 0 0 -1.3298 2.4745 1.1857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 49 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03325377 > 49_R_12_9_10_50 > 22.2054 > 5.9372e-05 > 1 > 49_R_12_9_10_50 > 49_R_12_9_10_50 > ZINC03325377-1210 $$$$ ZINC03327279 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.1242 -2.8745 0.9765 C 0 0 0 0 0 0 1.0354 -1.9624 0.9518 O 0 0 0 0 0 0 1.2539 -0.6985 0.4524 C 0 0 0 0 0 0 0.1508 0.1744 0.4268 C 0 0 0 0 0 0 0.2776 1.4861 -0.0673 C 0 0 0 0 0 0 1.5200 1.9563 -0.5475 C 0 0 0 0 0 0 2.6294 1.0812 -0.5202 C 0 0 0 0 0 0 2.5008 -0.2322 -0.0281 C 0 0 0 0 0 0 1.6453 3.2216 -1.0201 N 0 0 0 0 0 0 0.6286 3.8458 -1.8675 C 0 0 0 0 0 0 0.3147 5.2783 -1.4070 C 0 0 0 0 0 0 2.5655 5.4463 -0.4094 C 0 0 0 0 0 0 2.8707 4.0032 -0.8499 C 0 0 0 0 0 0 1.3349 7.5167 -1.0134 C 0 0 0 0 0 0 0.9912 8.2570 -2.3176 C 0 0 1 0 0 0 -0.0022 7.9707 -2.6681 H 0 0 0 0 0 0 1.0013 9.7614 -2.1262 C 0 0 0 0 0 0 2.2165 10.4821 -2.1636 C 0 0 0 0 0 0 2.2189 11.8779 -1.9770 C 0 0 0 0 0 0 1.0088 12.5607 -1.7520 C 0 0 0 0 0 0 -0.2045 11.8482 -1.7142 C 0 0 0 0 0 0 -0.2094 10.4522 -1.9005 C 0 0 0 0 0 0 1.9254 7.8200 -3.2861 O 0 0 0 0 0 0 2.5046 -3.0692 -0.0272 H 0 0 0 0 0 0 2.9361 -2.5098 1.6072 H 0 0 0 0 0 0 1.7878 -3.8250 1.3906 H 0 0 0 0 0 0 -0.8043 -0.1713 0.7951 H 0 0 0 0 0 0 -0.5936 2.1220 -0.0497 H 0 0 0 0 0 0 3.5928 1.3932 -0.8937 H 0 0 0 0 0 0 3.3746 -0.8657 -0.0331 H 0 0 0 0 0 0 1.0023 3.8573 -2.8931 H 0 0 0 0 0 0 -0.2888 3.2568 -1.9025 H 0 0 0 0 0 0 -0.1896 5.2501 -0.4392 H 0 0 0 0 0 0 -0.3799 5.7353 -2.1125 H 0 0 0 0 0 0 2.1933 5.4455 0.6169 H 0 0 0 0 0 0 3.4922 6.0230 -0.4099 H 0 0 0 0 0 0 3.5228 3.5429 -0.1049 H 0 0 0 0 0 0 3.4251 3.9985 -1.7903 H 0 0 0 0 0 0 0.5649 7.6612 -0.2534 H 0 0 0 0 0 0 2.2507 7.9518 -0.6085 H 0 0 0 0 0 0 3.1556 9.9751 -2.3357 H 0 0 0 0 0 0 3.1485 12.4295 -2.0080 H 0 0 0 0 0 0 1.0110 13.6329 -1.6112 H 0 0 0 0 0 0 -1.1320 12.3779 -1.5446 H 0 0 0 0 0 0 -1.1529 9.9258 -1.8711 H 0 0 0 0 0 0 1.8533 8.3997 -4.0392 H 0 0 0 0 0 0 1.5598 6.0800 -1.2983 N 0 3 0 0 0 0 1.9731 6.1124 -2.2264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 47 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03327279 > 15_R_23_14_17_16 > 33.6706 > 0.000120125 > 1 > 15_R_23_14_17_16 > 15_R_23_14_17_16 > ZINC03327279-1211 $$$$ ZINC03327281 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.5996 6.7561 5.3488 C 0 0 0 0 0 0 -3.4261 5.9561 5.3177 O 0 0 0 0 0 0 -3.2043 5.1656 4.2129 C 0 0 0 0 0 0 -2.0416 4.3733 4.2214 C 0 0 0 0 0 0 -1.7315 3.5323 3.1364 C 0 0 0 0 0 0 -2.5829 3.4673 2.0111 C 0 0 0 0 0 0 -3.7498 4.2644 2.0004 C 0 0 0 0 0 0 -4.0607 5.1038 3.0879 C 0 0 0 0 0 0 -2.2836 2.6606 0.9624 N 0 0 0 0 0 0 -1.7548 1.3077 1.1405 C 0 0 0 0 0 0 -0.5673 1.0399 0.2021 C 0 0 0 0 0 0 -1.4332 2.7334 -1.3701 C 0 0 0 0 0 0 -2.6093 3.0183 -0.4187 C 0 0 0 0 0 0 0.1046 0.9673 -2.1957 C 0 0 0 0 0 0 -0.0058 -0.5343 -2.5119 C 0 0 2 0 0 0 0.3180 -1.1291 -1.6557 H 0 0 0 0 0 0 0.8551 -0.9208 -3.6991 C 0 0 0 0 0 0 0.3915 -0.7184 -5.0188 C 0 0 0 0 0 0 1.2000 -1.0722 -6.1162 C 0 0 0 0 0 0 2.4746 -1.6293 -5.9017 C 0 0 0 0 0 0 2.9413 -1.8336 -4.5896 C 0 0 0 0 0 0 2.1346 -1.4805 -3.4905 C 0 0 0 0 0 0 -1.3796 -0.8015 -2.7193 O 0 0 0 0 0 0 -4.6094 7.4821 4.5347 H 0 0 0 0 0 0 -5.5013 6.1442 5.2994 H 0 0 0 0 0 0 -4.6308 7.3124 6.2856 H 0 0 0 0 0 0 -1.3796 4.4167 5.0742 H 0 0 0 0 0 0 -0.8198 2.9577 3.1834 H 0 0 0 0 0 0 -4.4373 4.2324 1.1688 H 0 0 0 0 0 0 -4.9661 5.6890 3.0370 H 0 0 0 0 0 0 -2.5596 0.5993 0.9352 H 0 0 0 0 0 0 -1.4622 1.1186 2.1742 H 0 0 0 0 0 0 -0.2599 -0.0013 0.3044 H 0 0 0 0 0 0 0.2842 1.6527 0.5041 H 0 0 0 0 0 0 -0.6237 3.4392 -1.1740 H 0 0 0 0 0 0 -1.7576 2.9013 -2.3985 H 0 0 0 0 0 0 -2.8685 4.0763 -0.4933 H 0 0 0 0 0 0 -3.4958 2.4610 -0.7272 H 0 0 0 0 0 0 -0.0623 1.5214 -3.1216 H 0 0 0 0 0 0 1.1066 1.2345 -1.8551 H 0 0 0 0 0 0 -0.5848 -0.2923 -5.2033 H 0 0 0 0 0 0 0.8441 -0.9195 -7.1259 H 0 0 0 0 0 0 3.0940 -1.9031 -6.7448 H 0 0 0 0 0 0 3.9200 -2.2653 -4.4301 H 0 0 0 0 0 0 2.5116 -1.6494 -2.4917 H 0 0 0 0 0 0 -1.4503 -1.6726 -3.0996 H 0 0 0 0 0 0 -0.9296 1.3470 -1.2048 N 0 3 0 0 0 0 -1.6967 0.7286 -1.4546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 47 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03327281 > 15_S_23_14_17_16 > 33.6706 > 8.67905e-05 > 1 > 15_S_23_14_17_16 > 15_S_23_14_17_16 > ZINC03327281-1212 $$$$ ZINC03328132 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.1151 4.8446 -0.0783 C 0 0 0 0 0 0 7.6318 4.5475 -0.0799 C 0 0 0 0 0 0 6.8177 5.6030 -0.1168 N 0 0 0 0 0 0 5.4868 5.4019 -0.1191 C 0 0 0 0 0 0 4.9646 4.0905 -0.0824 C 0 0 0 0 0 0 3.6178 3.5555 -0.0751 C 0 0 0 0 0 0 3.6212 2.1802 -0.0238 C 0 0 0 0 0 0 5.2198 1.4758 0.0080 S 0 0 0 0 0 0 5.9569 3.0666 -0.0420 C 0 0 0 0 0 0 7.3049 3.2598 -0.0392 N 0 0 0 0 0 0 2.4575 1.2957 -0.0093 C 0 0 0 0 0 0 1.2770 1.6656 -0.6924 C 0 0 0 0 0 0 0.1434 0.8293 -0.6800 C 0 0 0 0 0 0 0.1754 -0.3891 0.0228 C 0 0 0 0 0 0 1.3423 -0.7678 0.7115 C 0 0 0 0 0 0 2.4744 0.0702 0.6957 C 0 0 0 0 0 0 4.6867 6.4855 -0.1549 N 0 0 0 0 0 0 5.1438 7.8627 -0.2471 C 0 0 0 0 0 0 4.0004 8.8733 -0.0858 C 0 0 0 0 0 0 4.5182 10.3235 -0.1490 C 0 0 0 0 0 0 4.0423 12.6570 0.4809 C 0 0 0 0 0 0 2.4523 11.4501 -0.9473 C 0 0 0 0 0 0 9.5474 4.5845 0.8878 H 0 0 0 0 0 0 9.6193 4.2595 -0.8476 H 0 0 0 0 0 0 9.3130 5.8994 -0.2700 H 0 0 0 0 0 0 2.7258 4.1596 -0.0955 H 0 0 0 0 0 0 1.2388 2.5916 -1.2458 H 0 0 0 0 0 0 -0.7504 1.1195 -1.2131 H 0 0 0 0 0 0 -0.6921 -1.0337 0.0325 H 0 0 0 0 0 0 1.3704 -1.7025 1.2531 H 0 0 0 0 0 0 3.3566 -0.2378 1.2378 H 0 0 0 0 0 0 3.7015 6.2790 -0.1995 H 0 0 0 0 0 0 5.9013 8.0262 0.5223 H 0 0 0 0 0 0 5.6440 7.9959 -1.2083 H 0 0 0 0 0 0 3.2617 8.6928 -0.8673 H 0 0 0 0 0 0 3.5040 8.6978 0.8702 H 0 0 0 0 0 0 5.3148 10.4265 0.5910 H 0 0 0 0 0 0 4.9788 10.5208 -1.1193 H 0 0 0 0 0 0 4.6081 13.0745 -0.3541 H 0 0 0 0 0 0 3.2599 13.3699 0.7471 H 0 0 0 0 0 0 4.7137 12.5804 1.3380 H 0 0 0 0 0 0 1.9264 10.5091 -1.1101 H 0 0 0 0 0 0 1.6957 12.1951 -0.6949 H 0 0 0 0 0 0 2.9120 11.7479 -1.8915 H 0 0 0 0 0 0 3.4643 11.3354 0.1331 N 0 3 0 0 0 0 2.9764 11.0208 0.9621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 45 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 45 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03328132 > -17.404 > 0.00014155 > 1 > ZINC03328132-1213 $$$$ ZINC03328326 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 12.4580 2.7099 0.7543 C 0 0 0 0 0 0 12.5881 1.2247 0.6491 C 0 0 0 0 0 0 13.7042 0.4367 0.6275 C 0 0 0 0 0 0 13.2834 -0.9156 0.5181 C 0 0 0 0 0 0 11.9178 -0.9297 0.4740 C 0 0 0 0 0 0 11.4845 0.3872 0.5548 N 0 0 0 0 0 0 10.1398 0.8076 0.5434 C 0 0 0 0 0 0 9.3875 0.7879 1.7333 C 0 0 0 0 0 0 8.0435 1.2121 1.7246 C 0 0 0 0 0 0 7.4403 1.6496 0.5205 C 0 0 0 0 0 0 8.2100 1.6805 -0.6647 C 0 0 0 0 0 0 9.5534 1.2559 -0.6552 C 0 0 0 0 0 0 6.0170 2.1196 0.4946 C 0 0 0 0 0 0 5.6259 2.9692 -0.3046 O 0 0 0 0 0 0 5.1740 1.4905 1.3202 N 0 0 0 0 0 0 3.7597 1.8009 1.5601 C 0 0 0 0 0 0 2.8238 1.6666 0.3246 C 0 0 1 0 0 0 3.1031 0.7217 -0.1453 H 0 0 0 0 0 0 1.3826 1.5381 0.7208 C 0 0 0 0 0 0 0.3897 0.6579 0.3875 C 0 0 0 0 0 0 -0.7727 1.0802 1.0900 C 0 0 0 0 0 0 -0.4069 2.1877 1.7999 C 0 0 0 0 0 0 0.9039 2.4824 1.5807 O 0 0 0 0 0 0 2.6686 2.3304 -2.0690 C 0 0 0 0 0 0 2.4768 4.0769 -0.3452 C 0 0 0 0 0 0 10.9691 -2.0782 0.3585 C 0 0 0 0 0 0 11.8515 2.9884 1.6161 H 0 0 0 0 0 0 13.4358 3.1781 0.8695 H 0 0 0 0 0 0 11.9929 3.1244 -0.1400 H 0 0 0 0 0 0 14.7228 0.7935 0.6851 H 0 0 0 0 0 0 13.9199 -1.7881 0.4753 H 0 0 0 0 0 0 9.8535 0.4553 2.6504 H 0 0 0 0 0 0 7.4971 1.2099 2.6564 H 0 0 0 0 0 0 7.7761 2.0326 -1.5898 H 0 0 0 0 0 0 10.1424 1.2764 -1.5615 H 0 0 0 0 0 0 5.5914 0.7721 1.8976 H 0 0 0 0 0 0 3.6703 2.7822 2.0278 H 0 0 0 0 0 0 3.4278 1.0905 2.3195 H 0 0 0 0 0 0 0.4779 -0.1930 -0.2742 H 0 0 0 0 0 0 -1.7559 0.6283 1.0832 H 0 0 0 0 0 0 -0.9316 2.8495 2.4771 H 0 0 0 0 0 0 1.5967 2.1463 -2.1595 H 0 0 0 0 0 0 2.9401 3.1048 -2.7884 H 0 0 0 0 0 0 3.1973 1.4215 -2.3602 H 0 0 0 0 0 0 2.7704 4.3879 0.6574 H 0 0 0 0 0 0 2.8530 4.8331 -1.0358 H 0 0 0 0 0 0 1.3872 4.0922 -0.4025 H 0 0 0 0 0 0 10.3246 -1.9653 -0.5132 H 0 0 0 0 0 0 11.5101 -3.0189 0.2536 H 0 0 0 0 0 0 10.3387 -2.1527 1.2445 H 0 0 0 0 0 0 3.0300 2.7425 -0.6918 N 0 3 0 0 0 0 4.0464 2.8762 -0.6941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 51 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 51 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 51 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03328326 > 17_S_51_19_16_18 > 9.30999 > 5.44274e-05 > 1 > 17_S_51_19_16_18 > 17_S_51_19_16_18 > ZINC03328326-1214 $$$$ ZINC03328328 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.5681 2.6176 -1.9781 C 0 0 0 0 0 0 -2.0522 1.7850 -3.1067 C 0 0 0 0 0 0 -1.1460 2.0879 -4.0834 C 0 0 0 0 0 0 -1.0012 0.9459 -4.9159 C 0 0 0 0 0 0 -1.8222 -0.0340 -4.4332 C 0 0 0 0 0 0 -2.4709 0.4779 -3.3173 N 0 0 0 0 0 0 -3.4048 -0.2182 -2.5247 C 0 0 0 0 0 0 -2.9565 -1.0705 -1.4977 C 0 0 0 0 0 0 -3.8884 -1.7668 -0.7021 C 0 0 0 0 0 0 -5.2774 -1.6208 -0.9367 C 0 0 0 0 0 0 -5.7161 -0.7510 -1.9607 C 0 0 0 0 0 0 -4.7838 -0.0556 -2.7558 C 0 0 0 0 0 0 -6.2861 -2.3377 -0.0910 C 0 0 0 0 0 0 -7.3894 -1.8527 0.1558 O 0 0 0 0 0 0 -5.9359 -3.5514 0.3472 N 0 0 0 0 0 0 -6.7766 -4.5220 1.0585 C 0 0 0 0 0 0 -7.3577 -4.0415 2.4198 C 0 0 2 0 0 0 -6.5237 -3.5598 2.9338 H 0 0 0 0 0 0 -7.7882 -5.1890 3.2848 C 0 0 0 0 0 0 -7.5382 -5.5331 4.5851 C 0 0 0 0 0 0 -8.2532 -6.7390 4.8251 C 0 0 0 0 0 0 -8.8890 -7.0435 3.6559 C 0 0 0 0 0 0 -8.6190 -6.1042 2.7083 O 0 0 0 0 0 0 -9.7567 -3.5259 1.8214 C 0 0 0 0 0 0 -8.5578 -2.1167 3.4446 C 0 0 0 0 0 0 -2.0609 -1.4231 -4.9297 C 0 0 0 0 0 0 -2.3735 2.1380 -1.0189 H 0 0 0 0 0 0 -2.0870 3.5958 -1.9660 H 0 0 0 0 0 0 -3.6426 2.7755 -2.0707 H 0 0 0 0 0 0 -0.6365 3.0349 -4.1922 H 0 0 0 0 0 0 -0.3608 0.8552 -5.7818 H 0 0 0 0 0 0 -1.8949 -1.1783 -1.3240 H 0 0 0 0 0 0 -3.5167 -2.3990 0.0906 H 0 0 0 0 0 0 -6.7727 -0.6140 -2.1450 H 0 0 0 0 0 0 -5.1187 0.6053 -3.5431 H 0 0 0 0 0 0 -5.0276 -3.8730 0.0379 H 0 0 0 0 0 0 -7.5596 -4.8893 0.3940 H 0 0 0 0 0 0 -6.1337 -5.3839 1.2466 H 0 0 0 0 0 0 -6.9142 -4.9951 5.2858 H 0 0 0 0 0 0 -8.2949 -7.3180 5.7383 H 0 0 0 0 0 0 -9.5372 -7.8530 3.3454 H 0 0 0 0 0 0 -10.2628 -4.0939 2.6038 H 0 0 0 0 0 0 -10.4075 -2.6950 1.5450 H 0 0 0 0 0 0 -9.6646 -4.1636 0.9421 H 0 0 0 0 0 0 -7.6044 -1.6391 3.6754 H 0 0 0 0 0 0 -9.2768 -1.3199 3.2470 H 0 0 0 0 0 0 -8.8913 -2.6602 4.3304 H 0 0 0 0 0 0 -3.1159 -1.5808 -5.1542 H 0 0 0 0 0 0 -1.4944 -1.6118 -5.8419 H 0 0 0 0 0 0 -1.7541 -2.1599 -4.1877 H 0 0 0 0 0 0 -8.4363 -3.0174 2.2736 N 0 3 0 0 0 0 -8.1052 -2.4314 1.5003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 51 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 51 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 51 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03328328 > 17_R_51_19_16_18 > 9.38597 > 9.5759e-05 > 1 > 17_R_51_19_16_18 > 17_R_51_19_16_18 > ZINC03328328-1215 $$$$ ZINC03330250 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.9952 8.3737 -3.3550 C 0 0 0 0 0 0 -6.8249 9.1455 -3.2210 C 0 0 0 0 0 0 -5.6274 8.5429 -2.7888 C 0 0 0 0 0 0 -5.5974 7.1649 -2.4899 C 0 0 0 0 0 0 -4.4017 6.5565 -2.0575 C 0 0 0 0 0 0 -4.3640 5.1754 -1.7661 C 0 0 0 0 0 0 -5.5477 4.4093 -1.8883 C 0 0 0 0 0 0 -6.7450 5.0136 -2.3198 C 0 0 0 0 0 0 -6.7748 6.3890 -2.6240 C 0 0 0 0 0 0 -7.9712 6.9974 -3.0566 C 0 0 0 0 0 0 -3.0858 4.5561 -1.2918 C 0 0 0 0 0 0 -2.2612 5.1894 -0.6345 O 0 0 0 0 0 0 -2.8728 3.2870 -1.6547 N 0 0 0 0 0 0 -1.6565 2.4915 -1.4500 C 0 0 0 0 0 0 -1.2341 2.2815 0.0326 C 0 0 1 0 0 0 -2.1553 2.0192 0.5558 H 0 0 0 0 0 0 -0.3038 1.1168 0.1964 C 0 0 0 0 0 0 -0.2874 0.0359 1.0349 C 0 0 0 0 0 0 0.8782 -0.7094 0.7049 C 0 0 0 0 0 0 1.4899 -0.0299 -0.3093 C 0 0 0 0 0 0 0.7832 1.0893 -0.6268 O 0 0 0 0 0 0 0.6895 3.9075 0.2848 C 0 0 0 0 0 0 1.0214 5.3227 0.7880 C 0 0 0 0 0 0 0.8306 5.4236 2.3079 C 0 0 0 0 0 0 -0.5846 4.9727 2.6963 C 0 0 0 0 0 0 -0.8961 3.5692 2.1456 C 0 0 0 0 0 0 -8.9129 8.8384 -3.6866 H 0 0 0 0 0 0 -6.8465 10.2014 -3.4504 H 0 0 0 0 0 0 -4.7362 9.1454 -2.6900 H 0 0 0 0 0 0 -3.5067 7.1537 -1.9521 H 0 0 0 0 0 0 -5.5613 3.3573 -1.6450 H 0 0 0 0 0 0 -7.6439 4.4205 -2.4122 H 0 0 0 0 0 0 -8.8754 6.4155 -3.1620 H 0 0 0 0 0 0 -3.5907 2.8852 -2.2441 H 0 0 0 0 0 0 -0.8415 2.9028 -2.0469 H 0 0 0 0 0 0 -1.8674 1.5141 -1.8878 H 0 0 0 0 0 0 -1.0209 -0.2034 1.7927 H 0 0 0 0 0 0 1.2265 -1.6324 1.1493 H 0 0 0 0 0 0 2.3883 -0.1998 -0.8888 H 0 0 0 0 0 0 1.4106 3.2010 0.6997 H 0 0 0 0 0 0 0.8064 3.8796 -0.7988 H 0 0 0 0 0 0 0.3875 6.0563 0.2856 H 0 0 0 0 0 0 2.0490 5.5809 0.5260 H 0 0 0 0 0 0 1.0044 6.4482 2.6419 H 0 0 0 0 0 0 1.5719 4.8059 2.8183 H 0 0 0 0 0 0 -1.3144 5.6908 2.3165 H 0 0 0 0 0 0 -0.6906 4.9806 3.7826 H 0 0 0 0 0 0 -1.9275 3.3168 2.3969 H 0 0 0 0 0 0 -0.2611 2.8244 2.6294 H 0 0 0 0 0 0 -0.6969 3.5203 0.6724 N 0 3 0 0 0 0 -1.2892 4.2619 0.2880 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 50 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03330250 > 15_S_50_17_14_16 > 21.1038 > 6.12227e-05 > 1 > 15_S_50_17_14_16 > 15_S_50_17_14_16 > ZINC03330250-1216 $$$$ ZINC03330251 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.1648 1.2528 2.7098 C 0 0 0 0 0 0 -2.5525 -0.0104 2.5983 C 0 0 0 0 0 0 -1.1576 -0.1064 2.4271 C 0 0 0 0 0 0 -0.3706 1.0627 2.3652 C 0 0 0 0 0 0 1.0259 0.9720 2.1931 C 0 0 0 0 0 0 1.8162 2.1437 2.1241 C 0 0 0 0 0 0 1.1949 3.4049 2.2590 C 0 0 0 0 0 0 -0.1998 3.5002 2.4303 C 0 0 0 0 0 0 -0.9870 2.3330 2.4804 C 0 0 0 0 0 0 -2.3837 2.4233 2.6520 C 0 0 0 0 0 0 3.3014 2.0621 1.9505 C 0 0 0 0 0 0 4.0597 2.9136 2.4120 O 0 0 0 0 0 0 3.7488 1.0693 1.1745 N 0 0 0 0 0 0 5.1447 0.7118 0.8976 C 0 0 0 0 0 0 5.9772 1.7984 0.1595 C 0 0 2 0 0 0 5.3323 2.1499 -0.6478 H 0 0 0 0 0 0 7.2026 1.2285 -0.4907 C 0 0 0 0 0 0 7.7332 1.3269 -1.7478 C 0 0 0 0 0 0 8.9327 0.5626 -1.7372 C 0 0 0 0 0 0 9.0490 0.0543 -0.4753 C 0 0 0 0 0 0 8.0034 0.4562 0.2982 O 0 0 0 0 0 0 6.4751 4.2433 0.2584 C 0 0 0 0 0 0 6.5179 5.4544 1.2077 C 0 0 0 0 0 0 7.6060 5.2870 2.2777 C 0 0 0 0 0 0 7.4221 3.9546 3.0177 C 0 0 0 0 0 0 7.3755 2.7778 2.0282 C 0 0 0 0 0 0 -4.2350 1.3242 2.8429 H 0 0 0 0 0 0 -3.1548 -0.9065 2.6462 H 0 0 0 0 0 0 -0.7019 -1.0823 2.3456 H 0 0 0 0 0 0 1.4810 -0.0054 2.1293 H 0 0 0 0 0 0 1.7853 4.3098 2.2328 H 0 0 0 0 0 0 -0.6629 4.4718 2.5286 H 0 0 0 0 0 0 -2.8634 3.3872 2.7428 H 0 0 0 0 0 0 3.0331 0.4578 0.8031 H 0 0 0 0 0 0 5.6326 0.3857 1.8171 H 0 0 0 0 0 0 5.1017 -0.1764 0.2647 H 0 0 0 0 0 0 7.3162 1.8734 -2.5827 H 0 0 0 0 0 0 9.6250 0.3985 -2.5524 H 0 0 0 0 0 0 9.7777 -0.5814 0.0113 H 0 0 0 0 0 0 7.3924 4.1935 -0.3316 H 0 0 0 0 0 0 5.6532 4.3809 -0.4461 H 0 0 0 0 0 0 5.5469 5.5821 1.6906 H 0 0 0 0 0 0 6.6953 6.3694 0.6395 H 0 0 0 0 0 0 7.5704 6.1181 2.9845 H 0 0 0 0 0 0 8.5936 5.3224 1.8140 H 0 0 0 0 0 0 6.5044 3.9826 3.6088 H 0 0 0 0 0 0 8.2365 3.8115 3.7303 H 0 0 0 0 0 0 7.2140 1.8535 2.5834 H 0 0 0 0 0 0 8.3446 2.6859 1.5344 H 0 0 0 0 0 0 6.2966 2.9778 1.0192 N 0 3 0 0 0 0 5.4454 3.1045 1.5740 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 50 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03330251 > 15_R_50_17_14_16 > 21.041 > 8.41752e-05 > 1 > 15_R_50_17_14_16 > 15_R_50_17_14_16 > ZINC03330251-1217 $$$$ ZINC03331043 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.9768 -3.8032 -0.8618 C 0 0 0 0 0 0 1.5937 -2.4037 -0.7868 C 0 0 0 0 0 0 0.6084 -1.4976 -0.2937 O 0 0 0 0 0 0 0.9581 -0.1708 -0.1128 C 0 0 0 0 0 0 0.0206 0.7427 0.4382 C 0 0 0 0 0 0 0.4444 2.0794 0.6072 C 0 0 0 0 0 0 1.7368 2.4573 0.2069 C 0 0 0 0 0 0 2.5795 1.4808 -0.3424 C 0 0 0 0 0 0 2.1985 0.2004 -0.5008 N 0 0 0 0 0 0 -1.3571 0.3479 0.8948 C 0 0 0 0 0 0 -1.9791 1.0331 1.7066 O 0 0 0 0 0 0 -1.9315 -0.7118 0.3130 N 0 0 0 0 0 0 -3.2181 -1.3315 0.6459 C 0 0 0 0 0 0 -4.4646 -0.4361 0.4066 C 0 0 1 0 0 0 -4.3088 0.0085 -0.5779 H 0 0 0 0 0 0 -5.7306 -1.2354 0.3184 C 0 0 0 0 0 0 -6.7648 -1.2641 -0.5766 C 0 0 0 0 0 0 -7.6856 -2.2347 -0.0940 C 0 0 0 0 0 0 -7.1488 -2.7274 1.0607 C 0 0 0 0 0 0 -5.9585 -2.1234 1.3282 O 0 0 0 0 0 0 -5.0614 0.3132 2.7486 C 0 0 0 0 0 0 -4.8733 1.4805 3.7325 C 0 0 0 0 0 0 -5.5779 2.7461 3.2240 C 0 0 0 0 0 0 -5.1016 3.0845 1.8043 C 0 0 0 0 0 0 -5.2702 1.8837 0.8559 C 0 0 0 0 0 0 0.1199 -3.8215 -1.5352 H 0 0 0 0 0 0 1.7050 -4.5259 -1.2316 H 0 0 0 0 0 0 0.6455 -4.1399 0.1206 H 0 0 0 0 0 0 1.9326 -2.0977 -1.7781 H 0 0 0 0 0 0 2.4618 -2.4193 -0.1252 H 0 0 0 0 0 0 -0.2139 2.8190 1.0399 H 0 0 0 0 0 0 2.0834 3.4744 0.3233 H 0 0 0 0 0 0 3.5806 1.7313 -0.6611 H 0 0 0 0 0 0 -1.3319 -1.2275 -0.3240 H 0 0 0 0 0 0 -3.2964 -2.2106 0.0037 H 0 0 0 0 0 0 -3.1892 -1.7208 1.6644 H 0 0 0 0 0 0 -6.8561 -0.6693 -1.4753 H 0 0 0 0 0 0 -8.6237 -2.5412 -0.5376 H 0 0 0 0 0 0 -7.4684 -3.4749 1.7754 H 0 0 0 0 0 0 -6.1180 0.0419 2.7118 H 0 0 0 0 0 0 -4.5235 -0.5578 3.1239 H 0 0 0 0 0 0 -3.8095 1.6807 3.8758 H 0 0 0 0 0 0 -5.2645 1.2080 4.7144 H 0 0 0 0 0 0 -5.3813 3.5827 3.8970 H 0 0 0 0 0 0 -6.6594 2.5976 3.2289 H 0 0 0 0 0 0 -4.0537 3.3901 1.8334 H 0 0 0 0 0 0 -5.6565 3.9436 1.4228 H 0 0 0 0 0 0 -4.8673 2.1518 -0.1221 H 0 0 0 0 0 0 -6.3296 1.6621 0.7116 H 0 0 0 0 0 0 -4.5737 0.6829 1.3894 N 0 3 0 0 0 0 -3.5996 0.9638 1.5335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 50 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03331043 > 14_S_50_16_13_15 > -8.90162 > 8.39812e-05 > 1 > 14_S_50_16_13_15 > 14_S_50_16_13_15 > ZINC03331043-1218 $$$$ ZINC03331046 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.9188 9.3860 0.6369 C 0 0 0 0 0 0 -3.5219 9.2584 2.0386 C 0 0 0 0 0 0 -3.8956 7.8986 2.2513 O 0 0 0 0 0 0 -4.4467 7.5440 3.4703 C 0 0 0 0 0 0 -4.7832 6.1897 3.7326 C 0 0 0 0 0 0 -5.3328 5.8937 4.9993 C 0 0 0 0 0 0 -5.5473 6.9279 5.9255 C 0 0 0 0 0 0 -5.1936 8.2349 5.5619 C 0 0 0 0 0 0 -4.6598 8.5356 4.3644 N 0 0 0 0 0 0 -4.5397 5.0675 2.7611 C 0 0 0 0 0 0 -4.4699 3.8976 3.1416 O 0 0 0 0 0 0 -4.5121 5.3608 1.4560 N 0 0 0 0 0 0 -4.2889 4.4265 0.3496 C 0 0 0 0 0 0 -5.3990 3.3512 0.1398 C 0 0 2 0 0 0 -5.1553 2.8277 -0.7865 H 0 0 0 0 0 0 -6.7452 3.9834 -0.0899 C 0 0 0 0 0 0 -7.6013 4.0040 -1.1570 C 0 0 0 0 0 0 -8.7340 4.7620 -0.7496 C 0 0 0 0 0 0 -8.4917 5.1462 0.5378 C 0 0 0 0 0 0 -7.2872 4.6717 0.9565 O 0 0 0 0 0 0 -4.2686 1.3365 1.0787 C 0 0 0 0 0 0 -4.1451 0.4286 2.3136 C 0 0 0 0 0 0 -5.4554 -0.3197 2.5772 C 0 0 0 0 0 0 -6.6064 0.6841 2.6991 C 0 0 0 0 0 0 -6.6889 1.6049 1.4680 C 0 0 0 0 0 0 -2.0364 8.7549 0.5302 H 0 0 0 0 0 0 -3.6382 9.0984 -0.1296 H 0 0 0 0 0 0 -2.6165 10.4150 0.4396 H 0 0 0 0 0 0 -4.3918 9.9120 2.1251 H 0 0 0 0 0 0 -2.7898 9.5732 2.7845 H 0 0 0 0 0 0 -5.5936 4.8798 5.2666 H 0 0 0 0 0 0 -5.9686 6.7272 6.9003 H 0 0 0 0 0 0 -5.3416 9.0573 6.2463 H 0 0 0 0 0 0 -4.5815 6.3461 1.2243 H 0 0 0 0 0 0 -4.2258 5.0335 -0.5549 H 0 0 0 0 0 0 -3.3000 3.9827 0.4613 H 0 0 0 0 0 0 -7.4404 3.5397 -2.1204 H 0 0 0 0 0 0 -9.6172 5.0020 -1.3268 H 0 0 0 0 0 0 -9.0445 5.7301 1.2625 H 0 0 0 0 0 0 -4.4180 0.7264 0.1859 H 0 0 0 0 0 0 -3.3194 1.8540 0.9456 H 0 0 0 0 0 0 -3.8750 1.0234 3.1888 H 0 0 0 0 0 0 -3.3330 -0.2871 2.1725 H 0 0 0 0 0 0 -5.3742 -0.9132 3.4898 H 0 0 0 0 0 0 -5.6558 -1.0252 1.7688 H 0 0 0 0 0 0 -6.4740 1.2851 3.6011 H 0 0 0 0 0 0 -7.5498 0.1506 2.8290 H 0 0 0 0 0 0 -7.4995 2.3068 1.6613 H 0 0 0 0 0 0 -6.9733 1.0306 0.5844 H 0 0 0 0 0 0 -5.3927 2.3076 1.2175 N 0 3 0 0 0 0 -5.1928 2.8442 2.0658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 50 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03331046 > 14_R_50_16_13_15 > -5.35406 > 9.88571e-05 > 1 > 14_R_50_16_13_15 > 14_R_50_16_13_15 > ZINC03331046-1219 $$$$ ZINC03331084 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 13.1592 7.6040 -1.2259 C 0 0 0 0 0 0 12.7431 6.3344 -0.7428 O 0 0 0 0 0 0 11.4066 6.1406 -0.4783 C 0 0 0 0 0 0 11.0253 4.8573 -0.0449 C 0 0 0 0 0 0 9.6817 4.5624 0.2517 C 0 0 0 0 0 0 8.6865 5.5598 0.1276 C 0 0 0 0 0 0 9.0649 6.8463 -0.3171 C 0 0 0 0 0 0 10.4105 7.1370 -0.6153 C 0 0 0 0 0 0 7.2198 5.2680 0.4503 C 0 0 1 0 0 0 6.6310 5.9921 -0.1170 H 0 0 0 0 0 0 6.7615 3.8695 -0.0533 C 0 0 0 0 0 0 5.3115 3.7046 -0.1829 N 0 0 0 0 0 0 4.3920 3.7370 0.7843 C 0 0 0 0 0 0 4.6739 4.0538 1.9398 O 0 0 0 0 0 0 3.0166 3.4047 0.3762 C 0 0 0 0 0 0 1.8579 3.3283 1.1120 C 0 0 0 0 0 0 0.8167 2.9653 0.1968 C 0 0 0 0 0 0 -0.5732 2.7181 0.2581 C 0 0 0 0 0 0 -1.2961 2.3696 -0.9047 C 0 0 0 0 0 0 -0.6439 2.2615 -2.1515 C 0 0 0 0 0 0 0.7410 2.5027 -2.2402 C 0 0 0 0 0 0 1.4374 2.8468 -1.0717 C 0 0 0 0 0 0 2.7836 3.1206 -0.9493 O 0 0 0 0 0 0 7.7605 4.8445 2.9133 C 0 0 0 0 0 0 7.3394 5.5121 4.2191 C 0 0 0 0 0 0 7.0612 6.9582 3.8035 C 0 0 0 0 0 0 6.6691 6.8843 2.3186 C 0 0 0 0 0 0 12.6754 7.8495 -2.1723 H 0 0 0 0 0 0 12.9573 8.3931 -0.5004 H 0 0 0 0 0 0 14.2349 7.5869 -1.4018 H 0 0 0 0 0 0 11.7817 4.0908 0.0550 H 0 0 0 0 0 0 9.4423 3.5608 0.5778 H 0 0 0 0 0 0 8.3310 7.6294 -0.4449 H 0 0 0 0 0 0 10.6576 8.1329 -0.9527 H 0 0 0 0 0 0 7.1626 3.0674 0.5682 H 0 0 0 0 0 0 7.1690 3.7056 -1.0527 H 0 0 0 0 0 0 4.9383 3.4270 -1.0848 H 0 0 0 0 0 0 1.7488 3.4997 2.1722 H 0 0 0 0 0 0 -1.0897 2.7944 1.2035 H 0 0 0 0 0 0 -2.3602 2.1822 -0.8405 H 0 0 0 0 0 0 -1.2081 1.9926 -3.0351 H 0 0 0 0 0 0 1.2569 2.4231 -3.1846 H 0 0 0 0 0 0 7.6319 3.7614 2.9402 H 0 0 0 0 0 0 8.8152 5.0607 2.7400 H 0 0 0 0 0 0 8.0975 5.4335 5.0005 H 0 0 0 0 0 0 6.4255 5.0496 4.5978 H 0 0 0 0 0 0 7.9670 7.5572 3.9172 H 0 0 0 0 0 0 6.2880 7.4217 4.4188 H 0 0 0 0 0 0 7.2694 7.5898 1.7431 H 0 0 0 0 0 0 5.6196 7.1429 2.1678 H 0 0 0 0 0 0 6.9017 5.4843 1.8927 N 0 3 0 0 0 0 5.9956 5.0233 2.0168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 51 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03331084 > 9_S_51_11_6_10 > 32.3091 > 0.000107559 > 1 > 9_S_51_11_6_10 > 9_S_51_11_6_10 > ZINC03331084-1220 $$$$ ZINC03331085 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 13.3391 6.4119 -0.4881 C 0 0 0 0 0 0 12.3510 6.6998 0.4911 O 0 0 0 0 0 0 11.0562 6.2991 0.2535 C 0 0 0 0 0 0 10.1198 6.5406 1.2764 C 0 0 0 0 0 0 8.7715 6.1680 1.1257 C 0 0 0 0 0 0 8.3346 5.5455 -0.0631 C 0 0 0 0 0 0 9.2696 5.2971 -1.0940 C 0 0 0 0 0 0 10.6188 5.6705 -0.9376 C 0 0 0 0 0 0 6.8653 5.1597 -0.2234 C 0 0 2 0 0 0 6.3683 5.3869 0.7215 H 0 0 0 0 0 0 6.6977 3.6406 -0.5161 C 0 0 0 0 0 0 7.3265 2.8087 0.5039 N 0 0 0 0 0 0 6.9067 2.7322 1.7696 C 0 0 0 0 0 0 5.9436 3.3802 2.1755 O 0 0 0 0 0 0 7.6831 1.8434 2.6514 C 0 0 0 0 0 0 7.5186 1.5376 3.9817 C 0 0 0 0 0 0 8.5663 0.6230 4.3238 C 0 0 0 0 0 0 8.9920 -0.0778 5.4747 C 0 0 0 0 0 0 10.1205 -0.9266 5.4272 C 0 0 0 0 0 0 10.8458 -1.0916 4.2279 C 0 0 0 0 0 0 10.4427 -0.4047 3.0661 C 0 0 0 0 0 0 9.3186 0.4325 3.1380 C 0 0 0 0 0 0 8.7690 1.1845 2.1210 O 0 0 0 0 0 0 4.7357 5.8104 -1.3870 C 0 0 0 0 0 0 4.1063 7.1870 -1.6513 C 0 0 0 0 0 0 5.2859 8.1315 -1.8691 C 0 0 0 0 0 0 6.4113 7.4762 -1.0746 C 0 0 0 0 0 0 13.4254 5.3390 -0.6653 H 0 0 0 0 0 0 13.1273 6.9191 -1.4301 H 0 0 0 0 0 0 14.3081 6.7654 -0.1354 H 0 0 0 0 0 0 10.4494 7.0130 2.1918 H 0 0 0 0 0 0 8.0866 6.3596 1.9406 H 0 0 0 0 0 0 8.9766 4.8130 -2.0140 H 0 0 0 0 0 0 11.3067 5.4629 -1.7441 H 0 0 0 0 0 0 7.1358 3.3771 -1.4789 H 0 0 0 0 0 0 5.6440 3.3616 -0.5722 H 0 0 0 0 0 0 8.1380 2.2439 0.2852 H 0 0 0 0 0 0 6.7480 1.9139 4.6375 H 0 0 0 0 0 0 8.4480 0.0366 6.4006 H 0 0 0 0 0 0 10.4324 -1.4562 6.3179 H 0 0 0 0 0 0 11.7082 -1.7446 4.2034 H 0 0 0 0 0 0 10.9835 -0.5178 2.1395 H 0 0 0 0 0 0 4.5385 5.1200 -2.2089 H 0 0 0 0 0 0 4.2966 5.3779 -0.4850 H 0 0 0 0 0 0 3.5344 7.5058 -0.7773 H 0 0 0 0 0 0 3.4190 7.1804 -2.4995 H 0 0 0 0 0 0 5.0765 9.1523 -1.5435 H 0 0 0 0 0 0 5.5448 8.1712 -2.9289 H 0 0 0 0 0 0 6.3198 7.7481 -0.0205 H 0 0 0 0 0 0 7.3974 7.7971 -1.4160 H 0 0 0 0 0 0 6.2012 6.0182 -1.2433 N 0 3 0 0 0 0 6.6193 5.7900 -2.1333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 51 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03331085 > 9_R_51_11_6_10 > 34.2705 > 9.5902e-05 > 1 > 9_R_51_11_6_10 > 9_R_51_11_6_10 > ZINC03331085-1221 $$$$ ZINC03331313 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.1215 -3.8633 2.2945 C 0 0 0 0 0 0 -3.9652 -3.0502 0.0952 C 0 0 0 0 0 0 -3.6788 -4.3129 -0.6981 C 0 0 0 0 0 0 -2.7159 -4.2747 -1.7301 C 0 0 0 0 0 0 -2.4361 -5.4318 -2.4785 C 0 0 0 0 0 0 -3.1180 -6.6288 -2.1979 C 0 0 0 0 0 0 -4.0782 -6.6727 -1.1695 C 0 0 0 0 0 0 -4.3688 -5.5136 -0.4077 C 0 0 0 0 0 0 -5.2773 -5.4860 0.6292 O 0 0 0 0 0 0 -6.0906 -6.6354 0.8367 C 0 0 0 0 0 0 -2.8906 -1.4683 1.6740 C 0 0 0 0 0 0 -1.8638 -0.7336 0.8170 C 0 0 0 0 0 0 -1.2236 -1.4097 0.0133 O 0 0 0 0 0 0 -1.7260 0.5884 1.0120 N 0 0 0 0 0 0 -0.8580 1.5008 0.3506 C 0 0 0 0 0 0 -0.2616 1.2460 -0.9168 C 0 0 0 0 0 0 0.5758 2.2048 -1.5273 C 0 0 0 0 0 0 0.7998 3.4186 -0.8587 C 0 0 0 0 0 0 0.2137 3.6796 0.3715 C 0 0 0 0 0 0 -0.6223 2.7389 0.9959 C 0 0 0 0 0 0 0.5965 5.0404 0.8880 C 0 0 0 0 0 0 1.3493 5.6876 -0.2993 C 0 0 0 0 0 0 1.6497 4.5687 -1.3254 C 0 0 0 0 0 0 -4.0997 -3.7931 2.7727 H 0 0 0 0 0 0 -2.9973 -4.8820 1.9261 H 0 0 0 0 0 0 -2.3563 -3.7126 3.0571 H 0 0 0 0 0 0 -4.9861 -3.0482 0.4805 H 0 0 0 0 0 0 -3.9091 -2.2101 -0.5995 H 0 0 0 0 0 0 -2.1867 -3.3605 -1.9648 H 0 0 0 0 0 0 -1.7022 -5.4032 -3.2728 H 0 0 0 0 0 0 -2.9052 -7.5180 -2.7755 H 0 0 0 0 0 0 -4.5745 -7.6146 -0.9873 H 0 0 0 0 0 0 -6.8066 -6.4334 1.6334 H 0 0 0 0 0 0 -6.6601 -6.8909 -0.0584 H 0 0 0 0 0 0 -5.4947 -7.4966 1.1425 H 0 0 0 0 0 0 -2.5385 -1.4295 2.7061 H 0 0 0 0 0 0 -3.8604 -0.9685 1.6414 H 0 0 0 0 0 0 -2.2653 1.0042 1.7563 H 0 0 0 0 0 0 -0.4334 0.3254 -1.4521 H 0 0 0 0 0 0 1.0311 2.0106 -2.4879 H 0 0 0 0 0 0 -1.0627 2.9735 1.9539 H 0 0 0 0 0 0 -0.2793 5.6192 1.1836 H 0 0 0 0 0 0 1.2497 4.9282 1.7542 H 0 0 0 0 0 0 0.6848 6.4128 -0.7709 H 0 0 0 0 0 0 2.2428 6.2313 0.0092 H 0 0 0 0 0 0 2.7001 4.2768 -1.2967 H 0 0 0 0 0 0 1.3982 4.8652 -2.3444 H 0 0 0 0 0 0 -2.9881 -2.8721 1.1990 N 0 3 1 0 0 0 -2.0815 -3.0069 0.7561 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03331313 > 48_S_11_2_1_49 > 4.36022 > 6.57946e-05 > 1 > 48_S_11_2_1_49 > 48_S_11_2_1_49 > ZINC03331313-1222 $$$$ ZINC03332935 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.0564 1.2559 0.6002 C 0 0 0 0 0 0 -5.7300 1.7641 0.5618 O 0 0 0 0 0 0 -4.7462 0.9737 0.0102 C 0 0 0 0 0 0 -4.9649 -0.3200 -0.5217 C 0 0 0 0 0 0 -3.8940 -1.0504 -1.0702 C 0 0 0 0 0 0 -2.5966 -0.5055 -1.0911 C 0 0 0 0 0 0 -2.3599 0.7809 -0.5516 C 0 0 0 0 0 0 -3.4434 1.5094 -0.0161 C 0 0 0 0 0 0 -1.0866 1.4130 -0.5489 N 0 0 0 0 0 0 0.1338 0.8510 -0.6106 C 0 0 0 0 0 0 0.3555 -0.3558 -0.7030 O 0 0 0 0 0 0 1.3622 1.7714 -0.5725 C 0 0 1 0 0 0 1.4211 2.2723 -1.5408 H 0 0 0 0 0 0 1.1935 2.7477 0.5487 C 0 0 0 0 0 0 0.9608 2.3438 1.8901 C 0 0 0 0 0 0 0.8293 3.2868 2.9264 C 0 0 0 0 0 0 0.9345 4.6593 2.6466 C 0 0 0 0 0 0 1.1698 5.0835 1.3282 C 0 0 0 0 0 0 1.2988 4.1363 0.2953 C 0 0 0 0 0 0 3.8535 1.5947 -0.6826 C 0 0 0 0 0 0 5.0448 0.6601 -0.3978 C 0 0 0 0 0 0 5.1887 0.3398 1.1087 C 0 0 0 0 0 0 6.3914 -0.5788 1.3792 C 0 0 0 0 0 0 7.6910 0.0280 0.8314 C 0 0 0 0 0 0 7.5618 0.3532 -0.6635 C 0 0 0 0 0 0 6.3580 1.2707 -0.9311 C 0 0 0 0 0 0 -7.7119 1.9949 1.0610 H 0 0 0 0 0 0 -7.4374 1.0582 -0.4026 H 0 0 0 0 0 0 -7.1176 0.3446 1.1967 H 0 0 0 0 0 0 -5.9451 -0.7730 -0.5250 H 0 0 0 0 0 0 -4.0715 -2.0341 -1.4808 H 0 0 0 0 0 0 -1.8068 -1.0931 -1.5343 H 0 0 0 0 0 0 -3.2927 2.4975 0.3938 H 0 0 0 0 0 0 -1.1107 2.4093 -0.3792 H 0 0 0 0 0 0 0.8593 1.2986 2.1504 H 0 0 0 0 0 0 0.6407 2.9608 3.9408 H 0 0 0 0 0 0 0.8306 5.3860 3.4412 H 0 0 0 0 0 0 1.2483 6.1407 1.1120 H 0 0 0 0 0 0 1.4784 4.5020 -0.7069 H 0 0 0 0 0 0 3.8523 1.8835 -1.7352 H 0 0 0 0 0 0 3.9555 2.5149 -0.1036 H 0 0 0 0 0 0 4.8865 -0.2781 -0.9341 H 0 0 0 0 0 0 5.3149 1.2634 1.6774 H 0 0 0 0 0 0 4.2928 -0.1429 1.4994 H 0 0 0 0 0 0 6.2254 -1.5565 0.9236 H 0 0 0 0 0 0 6.4936 -0.7568 2.4511 H 0 0 0 0 0 0 8.5211 -0.6623 0.9913 H 0 0 0 0 0 0 7.9391 0.9343 1.3862 H 0 0 0 0 0 0 7.4595 -0.5721 -1.2329 H 0 0 0 0 0 0 8.4787 0.8274 -1.0178 H 0 0 0 0 0 0 6.2851 1.4565 -2.0040 H 0 0 0 0 0 0 6.5388 2.2410 -0.4648 H 0 0 0 0 0 0 2.5656 0.9435 -0.3697 N 0 3 0 0 0 0 2.4158 0.1184 -0.9398 H 0 0 0 0 0 0 2.5523 0.6352 0.5904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 53 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 53 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03332935 > 12_R_53_10_14_13 > 15.5059 > 0.000116505 > 1 > 12_R_53_10_14_13 > 12_R_53_10_14_13 > ZINC03332935-1223 $$$$ ZINC03335434 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.2991 -1.1988 2.9447 C 0 0 0 0 0 0 -2.8205 -0.6847 1.7422 C 0 0 0 0 0 0 -2.0039 -0.6039 0.5974 C 0 0 0 0 0 0 -0.6584 -1.0311 0.6456 C 0 0 0 0 0 0 -0.1470 -1.5550 1.8515 C 0 0 0 0 0 0 -0.9622 -1.6376 2.9977 C 0 0 0 0 0 0 0.2138 -0.9677 -0.5361 C 0 0 0 0 0 0 0.3891 0.0435 -1.4127 C 0 0 0 0 0 0 -0.2972 1.7187 -1.2914 S 0 0 0 0 0 0 -1.6024 1.7148 -1.9629 O 0 0 0 0 0 0 0.7533 2.6562 -1.7062 O 0 0 0 0 0 0 -0.5813 2.0926 0.3668 N 0 0 0 0 0 0 -1.5674 3.1508 0.6367 C 0 0 0 0 0 0 -1.9822 3.1284 2.1155 C 0 0 0 0 0 0 0.1636 2.1233 2.7213 C 0 0 0 0 0 0 0.5974 2.1355 1.2467 C 0 0 0 0 0 0 -1.1118 3.3870 4.4284 C 0 0 0 0 0 0 -1.6989 4.7639 4.6889 C 0 0 0 0 0 0 -2.9088 4.8821 5.4125 C 0 0 0 0 0 0 -3.4251 6.1673 5.6446 C 0 0 0 0 0 0 -2.7734 7.3019 5.1802 C 0 0 0 0 0 0 -1.5735 7.2113 4.4562 C 0 0 0 0 0 0 -1.0381 5.9281 4.2085 C 0 0 0 0 0 0 0.1095 5.8072 3.4742 O 0 0 0 0 0 0 -3.5132 8.5582 5.5546 C 0 0 0 0 0 0 -4.6261 8.0606 6.5074 C 0 0 0 0 0 0 -4.6836 6.5186 6.3922 C 0 0 0 0 0 0 -2.9334 -1.2888 3.8158 H 0 0 0 0 0 0 -3.8559 -0.3791 1.6866 H 0 0 0 0 0 0 -2.4236 -0.2319 -0.3274 H 0 0 0 0 0 0 0.8723 -1.9130 1.8977 H 0 0 0 0 0 0 -0.5682 -2.0620 3.9107 H 0 0 0 0 0 0 0.7457 -1.8839 -0.7486 H 0 0 0 0 0 0 1.0205 -0.0768 -2.2805 H 0 0 0 0 0 0 -1.1491 4.1172 0.3481 H 0 0 0 0 0 0 -2.4502 2.9987 0.0124 H 0 0 0 0 0 0 -2.5330 2.2123 2.3362 H 0 0 0 0 0 0 -2.6661 3.9577 2.3042 H 0 0 0 0 0 0 -0.2980 1.1671 2.9713 H 0 0 0 0 0 0 1.0460 2.2242 3.3554 H 0 0 0 0 0 0 1.2394 1.2773 1.0414 H 0 0 0 0 0 0 1.1892 3.0229 1.0120 H 0 0 0 0 0 0 -1.7876 2.5976 4.7620 H 0 0 0 0 0 0 -0.2047 3.3068 5.0297 H 0 0 0 0 0 0 -3.4310 4.0156 5.7937 H 0 0 0 0 0 0 -1.0916 8.1112 4.1005 H 0 0 0 0 0 0 0.5413 6.6492 3.3626 H 0 0 0 0 0 0 -2.8557 9.2839 6.0354 H 0 0 0 0 0 0 -3.9359 9.0130 4.6579 H 0 0 0 0 0 0 -4.3410 8.3168 7.5288 H 0 0 0 0 0 0 -5.5893 8.5370 6.3207 H 0 0 0 0 0 0 -4.7189 6.0359 7.3698 H 0 0 0 0 0 0 -5.5521 6.1992 5.8148 H 0 0 0 0 0 0 -0.7895 3.2247 2.9935 N 0 3 0 0 0 0 -0.3201 4.1002 2.7705 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 54 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03335434 > -11.9622 > 0.000141281 > 1 > ZINC03335434-1224 $$$$ ZINC03337536 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.6071 -1.9161 7.9062 C 0 0 0 0 0 0 -2.4371 -1.6287 6.4284 C 0 0 0 0 0 0 -3.0557 -2.4557 5.4704 C 0 0 0 0 0 0 -2.9017 -2.1891 4.0964 C 0 0 0 0 0 0 -2.1180 -1.0912 3.6658 C 0 0 0 0 0 0 -1.5136 -0.2585 4.6316 C 0 0 0 0 0 0 -1.6685 -0.5269 6.0048 C 0 0 0 0 0 0 -1.9308 -0.7452 2.3007 N 0 0 0 0 0 0 -2.0354 -1.5256 1.2099 C 0 0 0 0 0 0 -2.3406 -2.7180 1.2173 O 0 0 0 0 0 0 -1.7691 -0.8939 -0.1652 C 0 0 1 0 0 0 -2.6388 -0.2831 -0.4141 H 0 0 0 0 0 0 -0.5202 -0.0732 -0.0805 C 0 0 0 0 0 0 -0.5483 1.2948 -0.4428 C 0 0 0 0 0 0 0.6106 2.0920 -0.3935 C 0 0 0 0 0 0 1.8321 1.5330 0.0180 C 0 0 0 0 0 0 1.8890 0.1763 0.3779 C 0 0 0 0 0 0 0.7272 -0.6163 0.3254 C 0 0 0 0 0 0 -1.7504 -1.5748 -2.5802 C 0 0 0 0 0 0 -1.3493 -2.7560 -3.4691 C 0 0 1 0 0 0 -2.0795 -3.5645 -3.3991 H 0 0 0 0 0 0 -1.1026 -2.3897 -4.9386 C 0 0 0 0 0 0 0.3998 -2.5367 -5.1008 C 0 0 0 0 0 0 0.7397 -3.5781 -4.0447 C 0 0 0 0 0 0 -0.0979 -3.2058 -2.9578 O 0 0 0 0 0 0 -1.7354 -1.5852 8.4719 H 0 0 0 0 0 0 -3.4842 -1.3967 8.2932 H 0 0 0 0 0 0 -2.7351 -2.9843 8.0843 H 0 0 0 0 0 0 -3.6557 -3.2974 5.7862 H 0 0 0 0 0 0 -3.4044 -2.8391 3.3967 H 0 0 0 0 0 0 -0.9182 0.5929 4.3349 H 0 0 0 0 0 0 -1.1960 0.1173 6.7329 H 0 0 0 0 0 0 -1.5797 0.1893 2.1443 H 0 0 0 0 0 0 -1.4706 1.7590 -0.7652 H 0 0 0 0 0 0 0.5657 3.1367 -0.6704 H 0 0 0 0 0 0 2.7234 2.1445 0.0596 H 0 0 0 0 0 0 2.8282 -0.2538 0.6990 H 0 0 0 0 0 0 0.8138 -1.6535 0.6207 H 0 0 0 0 0 0 -2.7660 -1.2444 -2.8027 H 0 0 0 0 0 0 -1.0829 -0.7330 -2.7738 H 0 0 0 0 0 0 -1.6148 -3.1023 -5.5874 H 0 0 0 0 0 0 -1.4527 -1.3919 -5.2069 H 0 0 0 0 0 0 0.6964 -2.8389 -6.1064 H 0 0 0 0 0 0 0.9011 -1.5955 -4.8694 H 0 0 0 0 0 0 0.4796 -4.5817 -4.3865 H 0 0 0 0 0 0 1.7943 -3.5710 -3.7664 H 0 0 0 0 0 0 -1.6274 -1.9714 -1.1615 N 0 3 0 0 0 0 -2.3038 -2.6783 -0.8956 H 0 0 0 0 0 0 -0.7169 -2.3951 -1.0355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03337536 > 11_R_47_9_13_12 > 20_R_25_19_22_21 > 11.5185 > 6.86786e-05 > 1 > 11_R_47_9_13_12 > 20_R_25_19_22_21 > 11_R_47_9_13_12 > 20_R_25_19_22_21 > ZINC03337536-1225 $$$$ ZINC03338039 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.4084 -3.2156 -0.3941 C 0 0 0 0 0 0 1.3452 -2.2760 0.1036 C 0 0 0 0 0 0 0.1805 -2.6834 0.7147 C 0 0 0 0 0 0 -0.8268 -1.3295 1.1673 S 0 0 0 0 0 0 0.3257 -0.1957 0.5297 C 0 0 0 0 0 0 1.4143 -0.8486 0.0039 C 0 0 0 0 0 0 2.4873 0.0105 -0.5828 C 0 0 0 0 0 0 3.5170 -0.4141 -1.0941 O 0 0 0 0 0 0 2.2351 1.3312 -0.5175 N 0 0 0 0 0 0 2.9534 1.9242 -0.9012 H 0 0 0 0 0 0 1.0654 1.8536 0.0571 C 0 0 0 0 0 0 0.0942 1.1637 0.5837 N 0 0 0 0 0 0 0.9819 3.3695 -0.0125 C 0 0 0 0 0 0 -1.0194 3.7163 -1.4565 C 0 0 0 0 0 0 -2.5338 3.9771 -1.4355 C 0 0 0 0 0 0 -2.8681 5.3291 -0.7725 C 0 0 0 0 0 0 -2.2297 5.3798 0.6270 C 0 0 0 0 0 0 -0.7188 5.0905 0.5731 C 0 0 0 0 0 0 -4.3852 5.6072 -0.7144 C 0 0 0 0 0 0 -5.0363 5.6039 -2.0850 C 0 0 0 0 0 0 -4.8509 6.6973 -2.9576 C 0 0 0 0 0 0 -5.4450 6.6919 -4.2345 C 0 0 0 0 0 0 -6.2276 5.5952 -4.6432 C 0 0 0 0 0 0 -6.4190 4.5046 -3.7735 C 0 0 0 0 0 0 -5.8260 4.5086 -2.4962 C 0 0 0 0 0 0 -0.2664 -4.0792 1.0063 C 0 0 0 0 0 0 2.5640 -3.1006 -1.4671 H 0 0 0 0 0 0 3.3633 -3.0236 0.0959 H 0 0 0 0 0 0 2.1596 -4.2613 -0.2150 H 0 0 0 0 0 0 1.4410 3.7599 0.8974 H 0 0 0 0 0 0 1.5519 3.7665 -0.8547 H 0 0 0 0 0 0 -0.5275 4.4470 -2.1018 H 0 0 0 0 0 0 -0.8371 2.7354 -1.8997 H 0 0 0 0 0 0 -3.0479 3.1676 -0.9139 H 0 0 0 0 0 0 -2.9088 3.9572 -2.4608 H 0 0 0 0 0 0 -2.4181 6.1199 -1.3762 H 0 0 0 0 0 0 -2.7226 4.6627 1.2865 H 0 0 0 0 0 0 -2.3970 6.3618 1.0741 H 0 0 0 0 0 0 -0.3234 5.0892 1.5907 H 0 0 0 0 0 0 -0.2037 5.8895 0.0360 H 0 0 0 0 0 0 -4.8846 4.8743 -0.0784 H 0 0 0 0 0 0 -4.5732 6.5786 -0.2536 H 0 0 0 0 0 0 -4.2594 7.5485 -2.6528 H 0 0 0 0 0 0 -5.3077 7.5323 -4.9002 H 0 0 0 0 0 0 -6.6886 5.5943 -5.6210 H 0 0 0 0 0 0 -7.0280 3.6681 -4.0860 H 0 0 0 0 0 0 -5.9870 3.6674 -1.8373 H 0 0 0 0 0 0 -1.2386 -4.0900 1.4998 H 0 0 0 0 0 0 -0.3541 -4.6595 0.0875 H 0 0 0 0 0 0 0.4433 -4.5857 1.6608 H 0 0 0 0 0 0 -0.4459 3.7849 -0.0840 N 0 3 0 0 0 0 -0.9261 3.0716 0.4573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03338039 > 18.4544 > 0.000105035 > 1 > ZINC03338039-1226 $$$$ ZINC03338039 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.2365 -3.2273 -0.4494 C 0 0 0 0 0 0 1.2725 -2.2187 0.1149 C 0 0 0 0 0 0 0.1496 -2.5498 0.8469 C 0 0 0 0 0 0 -0.7921 -1.1819 1.3754 S 0 0 0 0 0 0 0.3258 -0.0731 0.6139 C 0 0 0 0 0 0 1.3890 -0.7747 -0.0301 C 0 0 0 0 0 0 2.3243 0.0718 -0.6730 C 0 0 0 0 0 0 3.3907 -0.4355 -1.3428 O 0 0 0 0 0 0 2.1651 1.4090 -0.6374 N 0 0 0 0 0 0 3.4197 -1.3772 -1.2751 H 0 0 0 0 0 0 1.1377 1.9223 0.0175 C 0 0 0 0 0 0 0.1538 1.2843 0.6503 N 0 0 0 0 0 0 1.0295 3.4345 0.0048 C 0 0 0 0 0 0 -0.9352 3.7659 -1.4668 C 0 0 0 0 0 0 -2.4600 3.9606 -1.4740 C 0 0 0 0 0 0 -2.8691 5.2657 -0.7597 C 0 0 0 0 0 0 -2.2691 5.2803 0.6583 C 0 0 0 0 0 0 -0.7457 5.0590 0.6338 C 0 0 0 0 0 0 -4.3978 5.4771 -0.7295 C 0 0 0 0 0 0 -5.0168 5.5007 -2.1148 C 0 0 0 0 0 0 -4.8510 6.6310 -2.9433 C 0 0 0 0 0 0 -5.4152 6.6513 -4.2334 C 0 0 0 0 0 0 -6.1483 5.5434 -4.6997 C 0 0 0 0 0 0 -6.3201 4.4158 -3.8743 C 0 0 0 0 0 0 -5.7568 4.3939 -2.5837 C 0 0 0 0 0 0 -0.3103 -3.9255 1.2103 C 0 0 0 0 0 0 2.2985 -3.1548 -1.5359 H 0 0 0 0 0 0 3.2391 -3.0908 -0.0422 H 0 0 0 0 0 0 1.9456 -4.2533 -0.2224 H 0 0 0 0 0 0 1.4724 3.7932 0.9351 H 0 0 0 0 0 0 1.6042 3.8729 -0.8137 H 0 0 0 0 0 0 -0.4592 4.5427 -2.0687 H 0 0 0 0 0 0 -0.6928 2.8122 -1.9398 H 0 0 0 0 0 0 -2.9497 3.1071 -1.0016 H 0 0 0 0 0 0 -2.8087 3.9709 -2.5086 H 0 0 0 0 0 0 -2.4385 6.1013 -1.3155 H 0 0 0 0 0 0 -2.7456 4.5124 1.2709 H 0 0 0 0 0 0 -2.4912 6.2324 1.1445 H 0 0 0 0 0 0 -0.3746 5.0204 1.6597 H 0 0 0 0 0 0 -0.2518 5.9046 0.1508 H 0 0 0 0 0 0 -4.8793 4.6989 -0.1351 H 0 0 0 0 0 0 -4.6381 6.4205 -0.2361 H 0 0 0 0 0 0 -4.2970 7.4905 -2.5943 H 0 0 0 0 0 0 -5.2924 7.5195 -4.8654 H 0 0 0 0 0 0 -6.5862 5.5620 -5.6879 H 0 0 0 0 0 0 -6.8910 3.5702 -4.2311 H 0 0 0 0 0 0 -5.9018 3.5242 -1.9594 H 0 0 0 0 0 0 -1.2280 -3.8975 1.7988 H 0 0 0 0 0 0 -0.5088 -4.5188 0.3174 H 0 0 0 0 0 0 0.4444 -4.4450 1.8016 H 0 0 0 0 0 0 -0.4011 3.8041 -0.0806 N 0 3 0 0 0 0 -0.8215 3.0209 0.4155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03338039 > -25.2273 > 5.61347e-05 > 1 > ZINC03338039-1227 $$$$ ZINC03338039 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.5041 -3.7764 0.6233 C 0 0 0 0 0 0 1.2279 -2.5316 1.0577 C 0 0 0 0 0 0 2.3130 -2.5342 1.9114 C 0 0 0 0 0 0 2.9219 -0.9214 2.2126 S 0 0 0 0 0 0 1.7023 -0.2531 1.1807 C 0 0 0 0 0 0 0.8835 -1.2018 0.6414 C 0 0 0 0 0 0 -0.2184 -0.7244 -0.2769 C 0 0 0 0 0 0 -0.9931 -1.5286 -0.7885 O 0 0 0 0 0 0 -0.3284 0.6608 -0.5181 N 0 0 0 0 0 0 2.2171 1.7100 1.3394 H 0 0 0 0 0 0 0.5166 1.4720 0.0552 C 0 0 0 0 0 0 1.5416 1.0914 0.9068 N 0 0 0 0 0 0 0.4070 2.9674 -0.2010 C 0 0 0 0 0 0 -0.9806 4.3453 -1.7418 C 0 0 0 0 0 0 -2.3838 4.4862 -2.3553 C 0 0 0 0 0 0 -3.4579 4.7339 -1.2759 C 0 0 0 0 0 0 -3.3746 3.6245 -0.2121 C 0 0 0 0 0 0 -1.9550 3.5056 0.3688 C 0 0 0 0 0 0 -4.8805 4.8492 -1.8633 C 0 0 0 0 0 0 -5.0060 5.9609 -2.8886 C 0 0 0 0 0 0 -5.0450 7.3076 -2.4689 C 0 0 0 0 0 0 -5.1510 8.3418 -3.4189 C 0 0 0 0 0 0 -5.2202 8.0342 -4.7911 C 0 0 0 0 0 0 -5.1865 6.6915 -5.2135 C 0 0 0 0 0 0 -5.0808 5.6560 -4.2648 C 0 0 0 0 0 0 2.9710 -3.7110 2.5570 C 0 0 0 0 0 0 -0.5440 -3.7473 0.9220 H 0 0 0 0 0 0 0.5346 -3.8917 -0.4605 H 0 0 0 0 0 0 0.9339 -4.6810 1.0526 H 0 0 0 0 0 0 0.6283 3.5389 0.7023 H 0 0 0 0 0 0 1.1643 3.2317 -0.9413 H 0 0 0 0 0 0 -0.6676 5.2941 -1.3015 H 0 0 0 0 0 0 -0.2684 4.1156 -2.5365 H 0 0 0 0 0 0 -2.6334 3.5917 -2.9290 H 0 0 0 0 0 0 -2.3737 5.3087 -3.0732 H 0 0 0 0 0 0 -3.2313 5.6844 -0.7885 H 0 0 0 0 0 0 -3.6795 2.6691 -0.6439 H 0 0 0 0 0 0 -4.0821 3.8294 0.5937 H 0 0 0 0 0 0 -1.9300 2.6824 1.0855 H 0 0 0 0 0 0 -1.7026 4.4117 0.9231 H 0 0 0 0 0 0 -5.1832 3.9049 -2.3189 H 0 0 0 0 0 0 -5.6024 5.0407 -1.0674 H 0 0 0 0 0 0 -5.0006 7.5562 -1.4184 H 0 0 0 0 0 0 -5.1867 9.3728 -3.0965 H 0 0 0 0 0 0 -5.3078 8.8280 -5.5195 H 0 0 0 0 0 0 -5.2490 6.4572 -6.2668 H 0 0 0 0 0 0 -5.0622 4.6300 -4.6031 H 0 0 0 0 0 0 3.8079 -3.4037 3.1849 H 0 0 0 0 0 0 2.2662 -4.2540 3.1872 H 0 0 0 0 0 0 3.3565 -4.4016 1.8064 H 0 0 0 0 0 0 -0.9541 3.2787 -0.7086 N 0 3 0 0 0 0 -1.2162 2.4066 -1.1599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03338039 > 24.3504 > 9.82076e-05 > 1 > ZINC03338039-1228 $$$$ ZINC03338062 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -9.1777 -9.3865 2.0760 C 0 0 0 0 0 0 -8.9084 -7.9258 2.2727 C 0 0 0 0 0 0 -9.8133 -6.9001 2.6583 C 0 0 0 0 0 0 -9.0482 -5.7681 2.6956 C 0 0 0 0 0 0 -7.7624 -6.1358 2.3251 N 0 0 0 0 0 0 -7.6866 -7.4627 2.0839 N 0 0 0 0 0 0 -6.5957 -5.3442 2.2026 C 0 0 0 0 0 0 -5.3839 -5.7907 2.7693 C 0 0 0 0 0 0 -4.2114 -5.0212 2.6389 C 0 0 0 0 0 0 -4.2347 -3.7941 1.9412 C 0 0 0 0 0 0 -5.4467 -3.3578 1.3544 C 0 0 0 0 0 0 -6.6200 -4.1278 1.4882 C 0 0 0 0 0 0 -2.9675 -3.0087 1.7817 C 0 0 0 0 0 0 -1.8640 -3.5489 1.7436 O 0 0 0 0 0 0 -3.0971 -1.6785 1.7211 N 0 0 0 0 0 0 -1.9621 -0.7694 1.5798 C 0 0 0 0 0 0 -1.2316 -0.9310 0.2153 C 0 0 1 0 0 0 -0.8351 -1.9444 0.1362 H 0 0 0 0 0 0 -2.1727 -0.7091 -0.9277 C 0 0 0 0 0 0 -2.7307 -1.5280 -1.8696 C 0 0 0 0 0 0 -3.5370 -0.6948 -2.6931 C 0 0 0 0 0 0 -3.4084 0.5711 -2.1967 C 0 0 0 0 0 0 -2.5730 0.5802 -1.1207 O 0 0 0 0 0 0 0.9418 -0.0963 1.1675 C 0 0 0 0 0 0 2.2240 0.4696 0.5639 C 0 0 0 0 0 0 2.1689 -0.0127 -0.8825 C 0 0 0 0 0 0 0.6717 -0.1211 -1.2061 C 0 0 0 0 0 0 -9.4396 -4.3761 3.0710 C 0 0 0 0 0 0 -8.5808 -9.9888 2.7608 H 0 0 0 0 0 0 -10.2268 -9.6230 2.2519 H 0 0 0 0 0 0 -8.9321 -9.6953 1.0599 H 0 0 0 0 0 0 -10.8652 -6.9885 2.8854 H 0 0 0 0 0 0 -5.3583 -6.7341 3.2971 H 0 0 0 0 0 0 -3.2889 -5.3844 3.0706 H 0 0 0 0 0 0 -5.4890 -2.4464 0.7768 H 0 0 0 0 0 0 -7.5352 -3.7998 1.0182 H 0 0 0 0 0 0 -4.0301 -1.3011 1.8067 H 0 0 0 0 0 0 -1.2875 -0.9524 2.4178 H 0 0 0 0 0 0 -2.3342 0.2496 1.6934 H 0 0 0 0 0 0 -2.5884 -2.5975 -1.9558 H 0 0 0 0 0 0 -4.1408 -0.9853 -3.5428 H 0 0 0 0 0 0 -3.8253 1.5294 -2.4792 H 0 0 0 0 0 0 0.6355 0.4513 2.0604 H 0 0 0 0 0 0 1.1031 -1.1392 1.4512 H 0 0 0 0 0 0 3.1226 0.1363 1.0869 H 0 0 0 0 0 0 2.2093 1.5608 0.5962 H 0 0 0 0 0 0 2.6356 -0.9968 -0.9601 H 0 0 0 0 0 0 2.7014 0.6515 -1.5658 H 0 0 0 0 0 0 0.4730 -1.0623 -1.7235 H 0 0 0 0 0 0 0.3516 0.6845 -1.8695 H 0 0 0 0 0 0 -9.6411 -3.7769 2.1836 H 0 0 0 0 0 0 -10.3423 -4.3816 3.6817 H 0 0 0 0 0 0 -8.6542 -3.8879 3.6481 H 0 0 0 0 0 0 -0.0649 -0.0169 0.0834 N 0 3 0 0 0 0 -0.4518 0.9169 0.0947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 54 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 54 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03338062 > 17_S_54_19_16_18 > 26.3933 > 9.14421e-05 > 1 > 17_S_54_19_16_18 > 17_S_54_19_16_18 > ZINC03338062-1229 $$$$ ZINC03338064 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.2921 -0.4568 -11.5921 C 0 0 0 0 0 0 2.0772 0.1201 -10.4536 C 0 0 0 0 0 0 3.4276 0.5614 -10.4410 C 0 0 0 0 0 0 3.6361 0.9845 -9.1581 C 0 0 0 0 0 0 2.4408 0.8080 -8.4742 N 0 0 0 0 0 0 1.4998 0.2600 -9.2746 N 0 0 0 0 0 0 2.1164 1.0880 -7.1245 C 0 0 0 0 0 0 2.4858 2.3117 -6.5271 C 0 0 0 0 0 0 2.1354 2.5832 -5.1892 C 0 0 0 0 0 0 1.3955 1.6439 -4.4378 C 0 0 0 0 0 0 1.0358 0.4128 -5.0346 C 0 0 0 0 0 0 1.3890 0.1426 -6.3711 C 0 0 0 0 0 0 1.0276 1.9501 -3.0185 C 0 0 0 0 0 0 1.7519 2.6267 -2.2895 O 0 0 0 0 0 0 -0.1533 1.4794 -2.6037 N 0 0 0 0 0 0 -0.8295 1.7443 -1.3282 C 0 0 0 0 0 0 -0.0472 1.3237 -0.0527 C 0 0 2 0 0 0 0.3669 0.3367 -0.2673 H 0 0 0 0 0 0 -0.9491 1.1655 1.1350 C 0 0 0 0 0 0 -1.0915 0.1926 2.0864 C 0 0 0 0 0 0 -2.1214 0.6355 2.9617 C 0 0 0 0 0 0 -2.5337 1.8457 2.4824 C 0 0 0 0 0 0 -1.8247 2.1840 1.3707 O 0 0 0 0 0 0 0.8485 3.5777 0.7510 C 0 0 0 0 0 0 2.2172 4.0630 1.2194 C 0 0 0 0 0 0 2.8601 2.8006 1.7976 C 0 0 0 0 0 0 2.2070 1.6325 1.0408 C 0 0 0 0 0 0 4.8834 1.5234 -8.5365 C 0 0 0 0 0 0 0.4063 0.1438 -11.7992 H 0 0 0 0 0 0 1.8879 -0.4966 -12.5037 H 0 0 0 0 0 0 0.9623 -1.4705 -11.3649 H 0 0 0 0 0 0 4.1392 0.5570 -11.2533 H 0 0 0 0 0 0 3.0217 3.0537 -7.1000 H 0 0 0 0 0 0 2.4245 3.5268 -4.7476 H 0 0 0 0 0 0 0.4906 -0.3401 -4.4851 H 0 0 0 0 0 0 1.1019 -0.7928 -6.8316 H 0 0 0 0 0 0 -0.6854 0.9861 -3.3097 H 0 0 0 0 0 0 -1.7599 1.1745 -1.3654 H 0 0 0 0 0 0 -1.1330 2.7913 -1.2789 H 0 0 0 0 0 0 -0.5340 -0.7318 2.1518 H 0 0 0 0 0 0 -2.5186 0.1304 3.8323 H 0 0 0 0 0 0 -3.2845 2.5591 2.7971 H 0 0 0 0 0 0 0.4132 4.2309 -0.0068 H 0 0 0 0 0 0 0.1789 3.5587 1.6108 H 0 0 0 0 0 0 2.1546 4.8774 1.9435 H 0 0 0 0 0 0 2.7983 4.4222 0.3675 H 0 0 0 0 0 0 2.6328 2.7240 2.8627 H 0 0 0 0 0 0 3.9471 2.8093 1.6986 H 0 0 0 0 0 0 1.8350 0.8908 1.7500 H 0 0 0 0 0 0 2.9200 1.1331 0.3826 H 0 0 0 0 0 0 5.0007 1.1682 -7.5127 H 0 0 0 0 0 0 5.7617 1.2044 -9.0979 H 0 0 0 0 0 0 4.8731 2.6129 -8.5269 H 0 0 0 0 0 0 1.1118 2.2170 0.2321 N 0 3 0 0 0 0 1.5209 2.3869 -0.6916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 54 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 54 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03338064 > 17_R_54_19_16_18 > 24.0949 > 4.95752e-05 > 1 > 17_R_54_19_16_18 > 17_R_54_19_16_18 > ZINC03338064-1230 $$$$ ZINC03338864 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.0375 0.7610 -1.4776 C 0 0 0 0 0 0 -2.4775 0.9555 -0.0550 C 0 0 1 0 0 0 -2.1727 -0.0239 0.3206 H 0 0 0 0 0 0 -1.2517 1.8561 -0.0235 C 0 0 0 0 0 0 -0.1202 1.4720 0.7322 C 0 0 0 0 0 0 1.0149 2.3051 0.7881 C 0 0 0 0 0 0 1.0300 3.5275 0.0928 C 0 0 0 0 0 0 -0.0924 3.9180 -0.6594 C 0 0 0 0 0 0 -1.2305 3.0891 -0.7184 C 0 0 0 0 0 0 2.1186 4.3263 0.1493 F 0 0 0 0 0 0 -4.5823 0.6169 1.2596 C 0 0 0 0 0 0 -5.4313 1.2925 2.3156 C 0 0 0 0 0 0 -6.5956 2.0081 1.9553 C 0 0 0 0 0 0 -7.3533 2.6736 2.9415 C 0 0 0 0 0 0 -6.9495 2.6334 4.2913 C 0 0 0 0 0 0 -5.7972 1.9100 4.6509 C 0 0 0 0 0 0 -5.0410 1.2358 3.6712 C 0 0 0 0 0 0 -5.2403 1.8932 6.3539 S 0 0 0 0 0 0 -3.9022 1.2837 6.3747 O 0 0 0 0 0 0 -5.4744 3.2289 6.9171 O 0 0 0 0 0 0 -6.3275 0.7949 7.1276 N 0 0 0 0 0 0 -6.1815 -0.6430 6.8768 C 0 0 0 0 0 0 -7.6875 1.2455 7.4501 C 0 0 0 0 0 0 -3.4255 1.6838 -1.9099 H 0 0 0 0 0 0 -2.2569 0.3950 -2.1474 H 0 0 0 0 0 0 -3.8398 0.0233 -1.5052 H 0 0 0 0 0 0 -0.0969 0.5353 1.2720 H 0 0 0 0 0 0 1.8839 2.0119 1.3609 H 0 0 0 0 0 0 -0.0685 4.8580 -1.1933 H 0 0 0 0 0 0 -2.0703 3.4207 -1.3115 H 0 0 0 0 0 0 -5.1987 0.3691 0.3939 H 0 0 0 0 0 0 -4.1900 -0.3222 1.6551 H 0 0 0 0 0 0 -6.9241 2.0592 0.9257 H 0 0 0 0 0 0 -8.2418 3.2261 2.6656 H 0 0 0 0 0 0 -7.5072 3.1598 5.0539 H 0 0 0 0 0 0 -4.1579 0.6944 3.9812 H 0 0 0 0 0 0 -5.1305 -0.9307 6.9275 H 0 0 0 0 0 0 -6.7185 -1.2233 7.6281 H 0 0 0 0 0 0 -6.5671 -0.9006 5.8906 H 0 0 0 0 0 0 -8.3212 1.2256 6.5638 H 0 0 0 0 0 0 -8.1340 0.6092 8.2150 H 0 0 0 0 0 0 -7.6683 2.2639 7.8412 H 0 0 0 0 0 0 -3.4771 1.5187 0.8761 N 0 3 0 0 0 0 -3.8549 2.3703 0.4877 H 0 0 0 0 0 0 -2.9828 1.7708 1.7213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03338864 > 2_S_43_4_1_3 > 8.44502 > 7.74701e-05 > 1 > 2_S_43_4_1_3 > 2_S_43_4_1_3 > ZINC03338864-1231 $$$$ ZINC03338865 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.0152 4.7246 1.2759 C 0 0 0 0 0 0 -3.1593 3.2000 1.4466 C 0 0 2 0 0 0 -3.9076 2.8516 0.7312 H 0 0 0 0 0 0 -3.6406 2.8102 2.8361 C 0 0 0 0 0 0 -3.0278 3.3401 3.9968 C 0 0 0 0 0 0 -3.4740 2.9514 5.2758 C 0 0 0 0 0 0 -4.5306 2.0326 5.4081 C 0 0 0 0 0 0 -5.1433 1.5011 4.2590 C 0 0 0 0 0 0 -4.7010 1.8861 2.9777 C 0 0 0 0 0 0 -4.9540 1.6589 6.6358 F 0 0 0 0 0 0 -1.4800 2.3993 -0.2294 C 0 0 0 0 0 0 -0.1978 1.5996 -0.3242 C 0 0 0 0 0 0 -0.2287 0.2190 -0.6251 C 0 0 0 0 0 0 0.9684 -0.5261 -0.6624 C 0 0 0 0 0 0 2.2014 0.1012 -0.3929 C 0 0 0 0 0 0 2.2324 1.4784 -0.1056 C 0 0 0 0 0 0 1.0408 2.2302 -0.0767 C 0 0 0 0 0 0 3.7841 2.2798 0.2951 S 0 0 0 0 0 0 3.4687 3.6252 0.7982 O 0 0 0 0 0 0 4.5833 1.3404 1.0919 O 0 0 0 0 0 0 4.5568 2.4625 -1.2398 N 0 0 0 0 0 0 4.0605 3.4853 -2.1668 C 0 0 0 0 0 0 5.1826 1.2913 -1.8669 C 0 0 0 0 0 0 -2.7776 5.0026 0.2488 H 0 0 0 0 0 0 -3.9526 5.2262 1.5243 H 0 0 0 0 0 0 -2.2435 5.1507 1.9178 H 0 0 0 0 0 0 -2.2182 4.0532 3.9355 H 0 0 0 0 0 0 -3.0129 3.3575 6.1655 H 0 0 0 0 0 0 -5.9581 0.7992 4.3714 H 0 0 0 0 0 0 -5.1984 1.4659 2.1144 H 0 0 0 0 0 0 -1.3148 3.3953 -0.6436 H 0 0 0 0 0 0 -2.2591 1.9259 -0.8302 H 0 0 0 0 0 0 -1.1625 -0.2881 -0.8293 H 0 0 0 0 0 0 0.9449 -1.5843 -0.8872 H 0 0 0 0 0 0 3.1238 -0.4636 -0.3929 H 0 0 0 0 0 0 1.0997 3.2851 0.1531 H 0 0 0 0 0 0 3.8766 4.4200 -1.6353 H 0 0 0 0 0 0 4.7946 3.6892 -2.9473 H 0 0 0 0 0 0 3.1309 3.1601 -2.6336 H 0 0 0 0 0 0 4.4307 0.6557 -2.3342 H 0 0 0 0 0 0 5.9034 1.5981 -2.6255 H 0 0 0 0 0 0 5.7209 0.7030 -1.1221 H 0 0 0 0 0 0 -1.8958 2.4801 1.1855 N 0 3 0 0 0 0 -2.0142 1.5348 1.5231 H 0 0 0 0 0 0 -1.1569 2.9007 1.7302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03338865 > 2_R_43_4_1_3 > 8.32509 > 0.00011174 > 1 > 2_R_43_4_1_3 > 2_R_43_4_1_3 > ZINC03338865-1232 $$$$ ZINC03338889 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.2981 0.7468 1.6227 C 0 0 0 0 0 0 -0.3147 1.7517 1.1991 N 0 0 0 0 0 0 -0.5148 3.0989 1.7441 C 0 0 0 0 0 0 0.4448 1.5802 -0.3436 S 0 0 0 0 0 0 0.6958 0.1502 -0.5639 O 0 0 0 0 0 0 1.5371 2.5623 -0.4142 O 0 0 0 0 0 0 -0.8237 2.1008 -1.4969 C 0 0 0 0 0 0 -1.8683 1.2230 -1.8415 C 0 0 0 0 0 0 -2.8338 1.6266 -2.7857 C 0 0 0 0 0 0 -2.7415 2.8956 -3.3948 C 0 0 0 0 0 0 -1.6860 3.7721 -3.0559 C 0 0 0 0 0 0 -0.7331 3.3743 -2.0931 C 0 0 0 0 0 0 -1.5460 5.1153 -3.7405 C 0 0 0 0 0 0 -0.2530 6.2713 -5.5330 C 0 0 0 0 0 0 0.9584 6.0979 -6.4621 C 0 0 1 0 0 0 0.7301 5.3589 -7.2329 H 0 0 0 0 0 0 1.4160 7.4104 -7.1267 C 0 0 0 0 0 0 2.5239 7.1343 -7.9721 O 0 0 0 0 0 0 3.5053 6.3634 -7.3919 C 0 0 0 0 0 0 4.7815 6.3235 -7.9845 C 0 0 0 0 0 0 5.8086 5.5558 -7.4028 C 0 0 0 0 0 0 5.5613 4.8234 -6.2258 C 0 0 0 0 0 0 4.2834 4.8487 -5.6343 C 0 0 0 0 0 0 3.2481 5.6047 -6.2188 C 0 0 0 0 0 0 2.0019 5.5984 -5.6325 O 0 0 0 0 0 0 -0.9501 -0.2559 1.3696 H 0 0 0 0 0 0 -1.4446 0.7803 2.7028 H 0 0 0 0 0 0 -2.2570 0.9151 1.1329 H 0 0 0 0 0 0 -1.3416 3.5974 1.2385 H 0 0 0 0 0 0 -0.7289 3.0562 2.8127 H 0 0 0 0 0 0 0.3875 3.6978 1.6124 H 0 0 0 0 0 0 -1.9125 0.2431 -1.3860 H 0 0 0 0 0 0 -3.6392 0.9536 -3.0485 H 0 0 0 0 0 0 -3.4905 3.1795 -4.1222 H 0 0 0 0 0 0 0.0849 4.0222 -1.8099 H 0 0 0 0 0 0 -2.5052 5.4277 -4.1582 H 0 0 0 0 0 0 -1.2531 5.8691 -3.0066 H 0 0 0 0 0 0 -1.1306 6.5793 -6.1039 H 0 0 0 0 0 0 -0.0427 7.0642 -4.8125 H 0 0 0 0 0 0 0.6147 7.8391 -7.7290 H 0 0 0 0 0 0 1.6975 8.1561 -6.3812 H 0 0 0 0 0 0 4.9779 6.8916 -8.8827 H 0 0 0 0 0 0 6.7895 5.5337 -7.8574 H 0 0 0 0 0 0 6.3542 4.2399 -5.7784 H 0 0 0 0 0 0 4.1051 4.2791 -4.7339 H 0 0 0 0 0 0 -0.5306 5.0102 -4.8062 N 0 3 0 0 0 0 -0.8147 4.2873 -5.4532 H 0 0 0 0 0 0 0.3402 4.7094 -4.3827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03338889 > 15_S_25_17_14_16 > 23.8069 > 5.88775e-05 > 1 > 15_S_25_17_14_16 > 15_S_25_17_14_16 > ZINC03338889-1233 $$$$ ZINC03338890 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.0138 -1.4758 -8.9231 C 0 0 0 0 0 0 -3.2569 -0.2184 -8.9803 N 0 0 0 0 0 0 -2.8094 0.1327 -10.3345 C 0 0 0 0 0 0 -3.8580 1.0758 -8.0100 S 0 0 0 0 0 0 -4.3920 0.4855 -6.7734 O 0 0 0 0 0 0 -4.6940 1.9237 -8.8696 O 0 0 0 0 0 0 -2.3719 1.9626 -7.5571 C 0 0 0 0 0 0 -2.0257 3.1630 -8.2053 C 0 0 0 0 0 0 -0.8707 3.8621 -7.7995 C 0 0 0 0 0 0 -0.0783 3.3683 -6.7418 C 0 0 0 0 0 0 -0.4320 2.1654 -6.0894 C 0 0 0 0 0 0 -1.5780 1.4569 -6.5105 C 0 0 0 0 0 0 0.3832 1.6471 -4.9243 C 0 0 0 0 0 0 0.3569 1.5031 -2.4343 C 0 0 0 0 0 0 -0.5451 1.7409 -1.2134 C 0 0 2 0 0 0 -0.6820 2.8132 -1.0585 H 0 0 0 0 0 0 -0.0105 1.0977 0.0805 C 0 0 0 0 0 0 -0.9066 1.3915 1.1431 O 0 0 0 0 0 0 -2.2327 1.1716 0.8481 C 0 0 0 0 0 0 -3.1612 1.0836 1.9023 C 0 0 0 0 0 0 -4.5216 0.8435 1.6297 C 0 0 0 0 0 0 -4.9581 0.6921 0.2994 C 0 0 0 0 0 0 -4.0368 0.7911 -0.7611 C 0 0 0 0 0 0 -2.6765 1.0439 -0.4953 C 0 0 0 0 0 0 -1.7982 1.1554 -1.5501 O 0 0 0 0 0 0 -5.0100 -1.3339 -9.3454 H 0 0 0 0 0 0 -3.5064 -2.2671 -9.4754 H 0 0 0 0 0 0 -4.1286 -1.8069 -7.8904 H 0 0 0 0 0 0 -2.1375 0.9904 -10.3066 H 0 0 0 0 0 0 -2.2791 -0.6990 -10.7994 H 0 0 0 0 0 0 -3.6661 0.3946 -10.9582 H 0 0 0 0 0 0 -2.6506 3.5405 -9.0035 H 0 0 0 0 0 0 -0.6001 4.7828 -8.2990 H 0 0 0 0 0 0 0.8005 3.9257 -6.4456 H 0 0 0 0 0 0 -1.8804 0.5306 -6.0414 H 0 0 0 0 0 0 1.3878 2.0739 -4.9460 H 0 0 0 0 0 0 0.4907 0.5637 -5.0098 H 0 0 0 0 0 0 1.3225 1.9927 -2.2967 H 0 0 0 0 0 0 0.5495 0.4332 -2.5359 H 0 0 0 0 0 0 0.0929 0.0166 -0.0268 H 0 0 0 0 0 0 0.9731 1.4950 0.3323 H 0 0 0 0 0 0 -2.8286 1.1902 2.9252 H 0 0 0 0 0 0 -5.2302 0.7697 2.4431 H 0 0 0 0 0 0 -6.0026 0.5019 0.0941 H 0 0 0 0 0 0 -4.3847 0.6778 -1.7777 H 0 0 0 0 0 0 -0.3001 2.0013 -3.6654 N 0 3 0 0 0 0 -1.2320 1.6027 -3.6919 H 0 0 0 0 0 0 -0.4050 3.0059 -3.6267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03338890 > 15_R_25_17_14_16 > 24.4932 > 0.000114007 > 1 > 15_R_25_17_14_16 > 15_R_25_17_14_16 > ZINC03338890-1234 $$$$ ZINC03338968 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0179 2.7928 -3.5625 C 0 0 0 0 0 0 -0.9584 1.6177 -3.7844 C 0 0 1 0 0 0 -1.9374 1.9913 -4.0857 H 0 0 0 0 0 0 -0.4251 0.6631 -4.8675 C 0 0 0 0 0 0 0.1501 -0.3405 -4.4451 O 0 0 0 0 0 0 -0.6271 0.9347 -6.1825 N 0 0 0 0 0 0 -1.4057 2.0823 -6.6887 C 0 0 0 0 0 0 -1.3888 1.9775 -8.2303 C 0 0 0 0 0 0 -0.5828 0.7383 -8.4734 C 0 0 0 0 0 0 -0.1578 0.1646 -7.2791 C 0 0 0 0 0 0 0.6274 -1.0110 -7.2956 C 0 0 0 0 0 0 0.9608 -1.5843 -8.5422 C 0 0 0 0 0 0 0.5199 -0.9934 -9.7482 C 0 0 0 0 0 0 -0.2600 0.1814 -9.7227 C 0 0 0 0 0 0 -1.9523 1.4468 -1.4754 C 0 0 0 0 0 0 -2.1096 0.5142 -0.2634 C 0 0 0 0 0 0 -2.9640 1.1532 0.8119 C 0 0 0 0 0 0 -2.3678 1.9483 1.8098 C 0 0 0 0 0 0 -3.1653 2.5619 2.7924 C 0 0 0 0 0 0 -4.5713 2.3882 2.7930 C 0 0 0 0 0 0 -5.1725 1.5824 1.7989 C 0 0 0 0 0 0 -4.3621 0.9686 0.8114 C 0 0 0 0 0 0 -6.5440 1.4497 1.8477 O 0 0 0 0 0 0 -7.1682 0.4855 1.0144 C 0 0 0 0 0 0 -5.4116 2.9659 3.7212 O 0 0 0 0 0 0 -4.8420 3.7209 4.7800 C 0 0 0 0 0 0 0.2116 3.3410 -4.4849 H 0 0 0 0 0 0 -0.3702 3.5195 -2.8485 H 0 0 0 0 0 0 0.9869 2.4494 -3.1954 H 0 0 0 0 0 0 -2.4357 2.0429 -6.3322 H 0 0 0 0 0 0 -0.9690 3.0320 -6.3810 H 0 0 0 0 0 0 -0.9076 2.8388 -8.6960 H 0 0 0 0 0 0 -2.3908 1.8675 -8.6478 H 0 0 0 0 0 0 0.9838 -1.4859 -6.3943 H 0 0 0 0 0 0 1.5604 -2.4830 -8.5768 H 0 0 0 0 0 0 0.7839 -1.4430 -10.6952 H 0 0 0 0 0 0 -0.5964 0.6382 -10.6428 H 0 0 0 0 0 0 -2.9376 1.6899 -1.8779 H 0 0 0 0 0 0 -1.5029 2.3865 -1.1507 H 0 0 0 0 0 0 -2.5661 -0.4329 -0.5568 H 0 0 0 0 0 0 -1.1365 0.2666 0.1650 H 0 0 0 0 0 0 -1.2978 2.0974 1.8378 H 0 0 0 0 0 0 -2.6752 3.1652 3.5413 H 0 0 0 0 0 0 -4.8079 0.3546 0.0448 H 0 0 0 0 0 0 -7.0829 0.7548 -0.0388 H 0 0 0 0 0 0 -6.7508 -0.5101 1.1712 H 0 0 0 0 0 0 -8.2302 0.4384 1.2560 H 0 0 0 0 0 0 -4.1640 3.1154 5.3830 H 0 0 0 0 0 0 -4.3114 4.5969 4.4050 H 0 0 0 0 0 0 -5.6375 4.0748 5.4359 H 0 0 0 0 0 0 -1.1233 0.8326 -2.5353 N 0 3 0 0 0 0 -0.1953 0.6067 -2.2021 H 0 0 0 0 0 0 -1.5256 -0.0519 -2.8203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC03338968 > 2_S_51_4_1_3 > 51.668 > 8.34686e-05 > 1 > 2_S_51_4_1_3 > 2_S_51_4_1_3 > ZINC03338968-1235 $$$$ ZINC03338970 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.0208 6.3437 -3.1361 C 0 0 0 0 0 0 -4.7564 4.9909 -3.0240 C 0 0 2 0 0 0 -4.4414 4.3219 -3.8253 H 0 0 0 0 0 0 -6.2803 5.1919 -3.1009 C 0 0 0 0 0 0 -6.8620 5.2126 -2.0157 O 0 0 0 0 0 0 -6.8989 5.3022 -4.3047 N 0 0 0 0 0 0 -6.2182 5.1752 -5.6085 C 0 0 0 0 0 0 -7.3081 5.3472 -6.6904 C 0 0 0 0 0 0 -8.5524 5.5564 -5.8827 C 0 0 0 0 0 0 -8.2843 5.5279 -4.5176 C 0 0 0 0 0 0 -9.3295 5.7165 -3.5844 C 0 0 0 0 0 0 -10.6391 5.9268 -4.0688 C 0 0 0 0 0 0 -10.8985 5.9501 -5.4581 C 0 0 0 0 0 0 -9.8493 5.7647 -6.3822 C 0 0 0 0 0 0 -3.1103 3.7359 -1.5869 C 0 0 0 0 0 0 -2.9394 3.0308 -0.2316 C 0 0 0 0 0 0 -1.5615 2.4144 -0.1048 C 0 0 0 0 0 0 -1.3422 1.0822 -0.5055 C 0 0 0 0 0 0 -0.0565 0.5199 -0.4101 C 0 0 0 0 0 0 1.0292 1.2811 0.0886 C 0 0 0 0 0 0 0.8109 2.6158 0.5010 C 0 0 0 0 0 0 -0.4873 3.1754 0.4009 C 0 0 0 0 0 0 1.9038 3.3089 0.9767 O 0 0 0 0 0 0 1.6992 4.5714 1.5915 C 0 0 0 0 0 0 2.3144 0.7947 0.2019 O 0 0 0 0 0 0 2.5611 -0.5637 -0.1290 C 0 0 0 0 0 0 -2.9376 6.2215 -3.1555 H 0 0 0 0 0 0 -4.2865 6.8771 -4.0492 H 0 0 0 0 0 0 -4.2668 7.0076 -2.3052 H 0 0 0 0 0 0 -5.4499 5.9370 -5.7374 H 0 0 0 0 0 0 -5.7538 4.1938 -5.7123 H 0 0 0 0 0 0 -7.1217 6.2126 -7.3282 H 0 0 0 0 0 0 -7.4079 4.4623 -7.3206 H 0 0 0 0 0 0 -9.1661 5.7085 -2.5175 H 0 0 0 0 0 0 -11.4523 6.0734 -3.3720 H 0 0 0 0 0 0 -11.9061 6.1134 -5.8142 H 0 0 0 0 0 0 -10.0430 5.7851 -7.4455 H 0 0 0 0 0 0 -2.3458 4.5076 -1.6902 H 0 0 0 0 0 0 -2.9467 3.0187 -2.3936 H 0 0 0 0 0 0 -3.6873 2.2459 -0.1039 H 0 0 0 0 0 0 -3.0856 3.7315 0.5926 H 0 0 0 0 0 0 -2.1505 0.4748 -0.8872 H 0 0 0 0 0 0 0.0757 -0.5034 -0.7268 H 0 0 0 0 0 0 -0.6677 4.1934 0.7084 H 0 0 0 0 0 0 2.6457 4.9288 1.9974 H 0 0 0 0 0 0 1.3499 5.3126 0.8720 H 0 0 0 0 0 0 0.9912 4.5041 2.4187 H 0 0 0 0 0 0 2.3556 -0.7617 -1.1816 H 0 0 0 0 0 0 3.6125 -0.7904 0.0485 H 0 0 0 0 0 0 1.9702 -1.2397 0.4905 H 0 0 0 0 0 0 -4.4545 4.3374 -1.7257 N 0 3 0 0 0 0 -5.1653 3.6263 -1.6060 H 0 0 0 0 0 0 -4.6372 5.0195 -1.0013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC03338970 > 2_R_51_4_1_3 > 51.6686 > 9.66965e-05 > 1 > 2_R_51_4_1_3 > 2_R_51_4_1_3 > ZINC03338970-1236 $$$$ ZINC03338983 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -1.3620 -10.8933 -4.5625 C 0 0 0 0 0 0 -2.0538 -9.6841 -4.0980 N 0 0 0 0 0 0 -2.5081 -8.7721 -5.1533 C 0 0 0 0 0 0 -1.6566 -9.0350 -2.5465 S 0 0 0 0 0 0 -1.4243 -10.1616 -1.6338 O 0 0 0 0 0 0 -2.6466 -7.9943 -2.2317 O 0 0 0 0 0 0 -0.0860 -8.2174 -2.8206 C 0 0 0 0 0 0 1.0990 -8.9722 -2.8999 C 0 0 0 0 0 0 2.3336 -8.3138 -3.0699 C 0 0 0 0 0 0 2.3816 -6.9059 -3.1406 C 0 0 0 0 0 0 1.1922 -6.1480 -3.0487 C 0 0 0 0 0 0 -0.0455 -6.8110 -2.9012 C 0 0 0 0 0 0 1.2370 -4.6347 -3.0736 C 0 0 0 0 0 0 1.2423 -2.6496 -1.5838 C 0 0 0 0 0 0 1.2002 -2.1787 -0.1212 C 0 0 0 0 0 0 1.2291 -0.6675 -0.0317 C 0 0 0 0 0 0 0.0299 0.0694 -0.1151 C 0 0 0 0 0 0 0.0603 1.4749 -0.0478 C 0 0 0 0 0 0 1.2774 2.1662 0.1068 C 0 0 0 0 0 0 2.4792 1.4214 0.1946 C 0 0 0 0 0 0 2.4537 0.0146 0.1256 C 0 0 0 0 0 0 1.2081 3.5400 0.1615 O 0 0 0 0 0 0 2.4086 4.2673 0.3796 C 0 0 0 0 0 0 -1.2684 -11.6143 -3.7489 H 0 0 0 0 0 0 -1.9222 -11.3752 -5.3645 H 0 0 0 0 0 0 -0.3643 -10.6509 -4.9280 H 0 0 0 0 0 0 -1.6679 -8.2117 -5.5629 H 0 0 0 0 0 0 -2.9908 -9.3242 -5.9606 H 0 0 0 0 0 0 -3.2381 -8.0663 -4.7546 H 0 0 0 0 0 0 1.0505 -10.0496 -2.8189 H 0 0 0 0 0 0 3.2444 -8.8942 -3.1356 H 0 0 0 0 0 0 3.3426 -6.4246 -3.2658 H 0 0 0 0 0 0 -0.9742 -6.2617 -2.8323 H 0 0 0 0 0 0 0.3835 -4.2523 -3.6375 H 0 0 0 0 0 0 2.1389 -4.2963 -3.5878 H 0 0 0 0 0 0 0.3940 -2.2286 -2.1276 H 0 0 0 0 0 0 2.1456 -2.2690 -2.0648 H 0 0 0 0 0 0 2.0446 -2.5795 0.4425 H 0 0 0 0 0 0 0.2981 -2.5373 0.3782 H 0 0 0 0 0 0 -0.9239 -0.4261 -0.2255 H 0 0 0 0 0 0 -0.8607 2.0375 -0.1093 H 0 0 0 0 0 0 3.4340 1.9101 0.3177 H 0 0 0 0 0 0 3.3857 -0.5269 0.2009 H 0 0 0 0 0 0 2.1806 5.3323 0.4243 H 0 0 0 0 0 0 2.8766 3.9912 1.3255 H 0 0 0 0 0 0 3.1194 4.1170 -0.4340 H 0 0 0 0 0 0 1.2107 -4.1240 -1.6883 N 0 3 0 0 0 0 2.0041 -4.5126 -1.1975 H 0 0 0 0 0 0 0.3700 -4.4697 -1.2456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03338983 > 14.9677 > 5.16861e-05 > 1 > ZINC03338983-1237 $$$$ ZINC03339479 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 15.5356 1.3442 1.3423 C 0 0 0 0 0 0 14.1571 0.7034 1.1747 C 0 0 0 0 0 0 13.1719 1.7119 1.3502 O 0 0 0 0 0 0 11.8452 1.3609 1.2500 C 0 0 0 0 0 0 11.3852 0.0478 0.9673 C 0 0 0 0 0 0 10.0039 -0.2150 0.8836 C 0 0 0 0 0 0 9.1064 0.8433 1.0854 C 0 0 0 0 0 0 9.5173 2.1661 1.3692 C 0 0 0 0 0 0 10.9082 2.3987 1.4463 C 0 0 0 0 0 0 8.3148 2.9411 1.5052 C 0 0 0 0 0 0 7.2679 2.0636 1.3019 C 0 0 0 0 0 0 7.7308 0.7925 1.0438 O 0 0 0 0 0 0 5.8022 2.2576 1.3089 C 0 0 0 0 0 0 5.2784 3.3570 1.4899 O 0 0 0 0 0 0 5.0701 1.1651 1.0738 N 0 0 0 0 0 0 3.6120 1.0183 1.1316 C 0 0 0 0 0 0 2.8109 1.9080 0.1390 C 0 0 1 0 0 0 3.3266 1.8050 -0.8176 H 0 0 0 0 0 0 1.4142 1.4025 -0.0713 C 0 0 0 0 0 0 0.6710 1.1271 -1.1864 C 0 0 0 0 0 0 -0.5997 0.6874 -0.7226 C 0 0 0 0 0 0 -0.5417 0.7271 0.6409 C 0 0 0 0 0 0 0.6790 1.1666 1.0531 O 0 0 0 0 0 0 2.6658 4.2575 -0.6686 C 0 0 0 0 0 0 1.9693 3.7572 1.6387 C 0 0 0 0 0 0 8.2295 4.4083 1.8120 C 0 0 0 0 0 0 15.6426 1.7853 2.3335 H 0 0 0 0 0 0 16.3282 0.6066 1.2160 H 0 0 0 0 0 0 15.6911 2.1333 0.6063 H 0 0 0 0 0 0 14.0286 -0.0882 1.9145 H 0 0 0 0 0 0 14.0771 0.2611 0.1804 H 0 0 0 0 0 0 12.0738 -0.7700 0.8121 H 0 0 0 0 0 0 9.6434 -1.2091 0.6705 H 0 0 0 0 0 0 11.2706 3.3919 1.6614 H 0 0 0 0 0 0 5.6291 0.3283 0.9446 H 0 0 0 0 0 0 3.2678 1.1502 2.1582 H 0 0 0 0 0 0 3.4114 -0.0279 0.8936 H 0 0 0 0 0 0 0.9930 1.2202 -2.2147 H 0 0 0 0 0 0 -1.4517 0.3742 -1.3116 H 0 0 0 0 0 0 -1.2453 0.4855 1.4273 H 0 0 0 0 0 0 1.6724 4.1552 -1.1090 H 0 0 0 0 0 0 2.7997 5.3002 -0.3760 H 0 0 0 0 0 0 3.4059 4.0430 -1.4411 H 0 0 0 0 0 0 2.1184 3.1101 2.5032 H 0 0 0 0 0 0 2.2079 4.7732 1.9567 H 0 0 0 0 0 0 0.9109 3.7353 1.3738 H 0 0 0 0 0 0 7.6474 4.5915 2.7157 H 0 0 0 0 0 0 9.2171 4.8431 1.9699 H 0 0 0 0 0 0 7.7591 4.9579 0.9964 H 0 0 0 0 0 0 2.8332 3.3585 0.4979 N 0 3 0 0 0 0 3.7897 3.5072 0.8343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 50 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 50 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 50 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03339479 > 17_S_50_19_16_18 > 5.81771 > 4.83597e-05 > 1 > 17_S_50_19_16_18 > 17_S_50_19_16_18 > ZINC03339479-1238 $$$$ ZINC03339481 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.1702 -1.7860 -1.7793 C 0 0 0 0 0 0 -1.8935 -1.0797 -2.2381 C 0 0 0 0 0 0 -0.9910 -1.0331 -1.1419 O 0 0 0 0 0 0 0.2386 -0.4434 -1.3259 C 0 0 0 0 0 0 0.6700 0.1406 -2.5459 C 0 0 0 0 0 0 1.9496 0.7225 -2.6379 C 0 0 0 0 0 0 2.7757 0.7086 -1.5050 C 0 0 0 0 0 0 2.3897 0.1390 -0.2698 C 0 0 0 0 0 0 1.1012 -0.4362 -0.2083 C 0 0 0 0 0 0 3.4992 0.3258 0.6242 C 0 0 0 0 0 0 4.4722 0.9816 -0.1039 C 0 0 0 0 0 0 4.0482 1.2228 -1.3917 O 0 0 0 0 0 0 5.8269 1.4508 0.2576 C 0 0 0 0 0 0 6.2940 1.3237 1.3896 O 0 0 0 0 0 0 6.5119 2.0559 -0.7168 N 0 0 0 0 0 0 7.9038 2.5176 -0.6979 C 0 0 0 0 0 0 8.2329 3.6046 0.3644 C 0 0 2 0 0 0 7.4232 4.3329 0.2887 H 0 0 0 0 0 0 9.5010 4.3400 0.0455 C 0 0 0 0 0 0 9.8233 5.6668 -0.0403 C 0 0 0 0 0 0 11.2059 5.7230 -0.3694 C 0 0 0 0 0 0 11.6284 4.4278 -0.4594 C 0 0 0 0 0 0 10.6007 3.5726 -0.2036 O 0 0 0 0 0 0 9.4022 2.2637 2.1564 C 0 0 0 0 0 0 7.9018 4.1135 2.7779 C 0 0 0 0 0 0 3.5729 -0.1140 2.0578 C 0 0 0 0 0 0 -2.9555 -2.8011 -1.4447 H 0 0 0 0 0 0 -3.6354 -1.2518 -0.9507 H 0 0 0 0 0 0 -3.8967 -1.8466 -2.5897 H 0 0 0 0 0 0 -2.1344 -0.0709 -2.5768 H 0 0 0 0 0 0 -1.4520 -1.6265 -3.0727 H 0 0 0 0 0 0 0.0365 0.1524 -3.4209 H 0 0 0 0 0 0 2.2879 1.1681 -3.5602 H 0 0 0 0 0 0 0.7619 -0.8842 0.7127 H 0 0 0 0 0 0 6.0098 2.0900 -1.5979 H 0 0 0 0 0 0 8.5758 1.6620 -0.6199 H 0 0 0 0 0 0 8.0883 2.9383 -1.6881 H 0 0 0 0 0 0 9.1539 6.5035 0.1069 H 0 0 0 0 0 0 11.8177 6.6014 -0.5273 H 0 0 0 0 0 0 12.5802 3.9652 -0.6874 H 0 0 0 0 0 0 10.2980 2.8742 2.2815 H 0 0 0 0 0 0 9.2127 1.7593 3.1051 H 0 0 0 0 0 0 9.6175 1.4881 1.4213 H 0 0 0 0 0 0 6.9563 4.6077 2.5492 H 0 0 0 0 0 0 7.7991 3.6651 3.7674 H 0 0 0 0 0 0 8.6815 4.8754 2.8317 H 0 0 0 0 0 0 4.4197 -0.7804 2.2254 H 0 0 0 0 0 0 3.6821 0.7377 2.7294 H 0 0 0 0 0 0 2.6735 -0.6523 2.3589 H 0 0 0 0 0 0 8.2259 3.0817 1.7643 N 0 3 0 0 0 0 7.4404 2.4235 1.7700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 50 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 50 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 50 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03339481 > 17_R_50_19_16_18 > 5.81771 > 8.74997e-05 > 1 > 17_R_50_19_16_18 > 17_R_50_19_16_18 > ZINC03339481-1239 $$$$ ZINC03340408 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.1345 6.1336 -5.8186 C 0 0 0 0 0 0 -3.7546 5.0873 -4.3833 S 0 0 0 0 0 0 -4.7344 5.6602 -3.0121 C 0 0 0 0 0 0 -5.9819 6.2623 -3.2892 C 0 0 0 0 0 0 -6.7898 6.7600 -2.2518 C 0 0 0 0 0 0 -6.3555 6.6647 -0.9201 C 0 0 0 0 0 0 -5.1199 6.0585 -0.6297 C 0 0 0 0 0 0 -4.3008 5.5319 -1.6564 C 0 0 0 0 0 0 -2.9940 4.9056 -1.2437 C 0 0 0 0 0 0 -2.3502 5.3376 -0.2865 O 0 0 0 0 0 0 -2.6246 3.7821 -1.8680 N 0 0 0 0 0 0 -1.3701 3.0378 -1.7226 C 0 0 0 0 0 0 -1.1224 2.4211 -0.3189 C 0 0 1 0 0 0 -2.0691 1.9521 -0.0450 H 0 0 0 0 0 0 -0.0972 1.3268 -0.3512 C 0 0 0 0 0 0 -0.0715 0.0471 0.1316 C 0 0 0 0 0 0 1.2033 -0.4840 -0.2086 C 0 0 0 0 0 0 1.8643 0.5091 -0.8728 C 0 0 0 0 0 0 1.0857 1.6220 -0.9626 O 0 0 0 0 0 0 0.5585 4.0231 0.6865 C 0 0 0 0 0 0 0.6625 5.2438 1.6167 C 0 0 0 0 0 0 0.2604 4.8762 3.0520 C 0 0 0 0 0 0 -1.1358 4.2380 3.0650 C 0 0 0 0 0 0 -1.2145 3.0436 2.0969 C 0 0 0 0 0 0 -3.4319 5.9287 -6.6266 H 0 0 0 0 0 0 -5.1396 5.9373 -6.1919 H 0 0 0 0 0 0 -4.0557 7.1892 -5.5568 H 0 0 0 0 0 0 -6.3396 6.3513 -4.3033 H 0 0 0 0 0 0 -7.7402 7.2219 -2.4800 H 0 0 0 0 0 0 -6.9707 7.0578 -0.1223 H 0 0 0 0 0 0 -4.8018 5.9992 0.4015 H 0 0 0 0 0 0 -3.2077 3.5417 -2.6636 H 0 0 0 0 0 0 -0.5333 3.6581 -2.0462 H 0 0 0 0 0 0 -1.4241 2.2267 -2.4511 H 0 0 0 0 0 0 -0.8682 -0.4584 0.6602 H 0 0 0 0 0 0 1.5902 -1.4728 0.0000 H 0 0 0 0 0 0 2.8445 0.5828 -1.3261 H 0 0 0 0 0 0 1.2916 3.2750 0.9933 H 0 0 0 0 0 0 0.8204 4.3261 -0.3275 H 0 0 0 0 0 0 0.0248 6.0499 1.2480 H 0 0 0 0 0 0 1.6813 5.6355 1.6063 H 0 0 0 0 0 0 0.2746 5.7647 3.6861 H 0 0 0 0 0 0 0.9903 4.1852 3.4777 H 0 0 0 0 0 0 -1.8825 4.9866 2.7922 H 0 0 0 0 0 0 -1.3863 3.9163 4.0775 H 0 0 0 0 0 0 -2.2361 2.6600 2.0975 H 0 0 0 0 0 0 -0.5718 2.2324 2.4447 H 0 0 0 0 0 0 -0.8157 3.4468 0.7221 N 0 3 0 0 0 0 -1.4288 4.2273 0.4701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 48 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03340408 > 13_S_48_15_12_14 > 25.8408 > 7.40059e-05 > 1 > 13_S_48_15_12_14 > 13_S_48_15_12_14 > ZINC03340408-1240 $$$$ ZINC03340411 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.1087 -0.5439 -2.2100 C 0 0 0 0 0 0 -5.4622 1.0841 -1.7305 S 0 0 0 0 0 0 -5.5812 2.1601 -3.1438 C 0 0 0 0 0 0 -6.6065 1.9173 -4.0848 C 0 0 0 0 0 0 -6.7337 2.7149 -5.2357 C 0 0 0 0 0 0 -5.8308 3.7663 -5.4617 C 0 0 0 0 0 0 -4.8114 4.0246 -4.5275 C 0 0 0 0 0 0 -4.6784 3.2472 -3.3531 C 0 0 0 0 0 0 -3.5547 3.6012 -2.4151 C 0 0 0 0 0 0 -2.4672 4.0016 -2.8361 O 0 0 0 0 0 0 -3.8235 3.5958 -1.1054 N 0 0 0 0 0 0 -2.8986 3.8910 -0.0087 C 0 0 0 0 0 0 -2.3429 5.3481 0.0397 C 0 0 2 0 0 0 -1.7910 5.4416 0.9769 H 0 0 0 0 0 0 -3.4551 6.3589 0.1135 C 0 0 0 0 0 0 -3.8507 7.2500 1.0735 C 0 0 0 0 0 0 -4.9691 7.9474 0.5387 C 0 0 0 0 0 0 -5.1741 7.4366 -0.7107 C 0 0 0 0 0 0 -4.2534 6.4738 -0.9874 O 0 0 0 0 0 0 -0.0341 4.9564 -0.8233 C 0 0 0 0 0 0 0.8781 5.0608 -2.0569 C 0 0 0 0 0 0 1.0924 6.5232 -2.4588 C 0 0 0 0 0 0 -0.2641 7.2022 -2.6724 C 0 0 0 0 0 0 -1.1721 7.0553 -1.4378 C 0 0 0 0 0 0 -7.1891 -0.5107 -2.3501 H 0 0 0 0 0 0 -5.6435 -0.8852 -3.1353 H 0 0 0 0 0 0 -5.8948 -1.2751 -1.4302 H 0 0 0 0 0 0 -7.3128 1.1150 -3.9380 H 0 0 0 0 0 0 -7.5210 2.5144 -5.9488 H 0 0 0 0 0 0 -5.9208 4.3736 -6.3519 H 0 0 0 0 0 0 -4.1243 4.8366 -4.7190 H 0 0 0 0 0 0 -4.7416 3.2417 -0.8603 H 0 0 0 0 0 0 -3.4543 3.7088 0.9126 H 0 0 0 0 0 0 -2.1067 3.1430 -0.0100 H 0 0 0 0 0 0 -3.4021 7.3874 2.0480 H 0 0 0 0 0 0 -5.5565 8.7245 1.0097 H 0 0 0 0 0 0 -5.8946 7.6364 -1.4933 H 0 0 0 0 0 0 0.4599 5.4058 0.0403 H 0 0 0 0 0 0 -0.1625 3.9000 -0.5920 H 0 0 0 0 0 0 0.4422 4.5069 -2.8911 H 0 0 0 0 0 0 1.8409 4.5893 -1.8515 H 0 0 0 0 0 0 1.6905 6.5804 -3.3702 H 0 0 0 0 0 0 1.6581 7.0475 -1.6865 H 0 0 0 0 0 0 -0.7564 6.7702 -3.5461 H 0 0 0 0 0 0 -0.1162 8.2590 -2.9024 H 0 0 0 0 0 0 -2.1198 7.5279 -1.6941 H 0 0 0 0 0 0 -0.7594 7.6145 -0.5962 H 0 0 0 0 0 0 -1.3502 5.6214 -1.0516 N 0 3 0 0 0 0 -1.7602 5.1566 -1.8662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 48 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03340411 > 13_R_48_15_12_14 > 29.3322 > 8.11719e-05 > 1 > 13_R_48_15_12_14 > 13_R_48_15_12_14 > ZINC03340411-1241 $$$$ ZINC03342973 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 4.4469 9.9488 4.5640 C 0 0 0 0 0 0 2.9704 9.5322 4.7518 C 0 0 0 0 0 0 2.1415 10.2912 3.6915 C 0 0 0 0 0 0 1.3310 7.6422 4.9782 C 0 0 0 0 0 0 0.7148 6.7853 3.8490 C 0 0 0 0 0 0 0.6178 7.5556 2.6082 N 0 0 1 0 0 0 1.8222 7.4007 1.3987 S 0 0 0 0 0 0 3.0904 7.2830 2.1360 O 0 0 0 0 0 0 1.5917 8.5025 0.4609 O 0 0 0 0 0 0 1.4164 5.8464 0.6092 C 0 0 0 0 0 0 2.1888 4.6986 0.8741 C 0 0 0 0 0 0 1.8435 3.4738 0.2688 C 0 0 0 0 0 0 0.7313 3.4024 -0.5968 C 0 0 0 0 0 0 0.3828 2.1783 -1.2037 C 0 0 0 0 0 0 -0.7245 2.1102 -2.0713 C 0 0 0 0 0 0 -1.4862 3.2644 -2.3370 C 0 0 0 0 0 0 -1.1439 4.4907 -1.7351 C 0 0 0 0 0 0 -0.0376 4.5649 -0.8636 C 0 0 0 0 0 0 0.3093 5.7895 -0.2579 C 0 0 0 0 0 0 3.7674 7.2081 5.4202 C 0 0 0 0 0 0 3.8102 7.4720 6.9419 C 0 0 0 0 0 0 3.6295 5.7007 5.1291 C 0 0 0 0 0 0 4.8634 9.5537 3.6357 H 0 0 0 0 0 0 4.5414 11.0350 4.5166 H 0 0 0 0 0 0 5.0879 9.6354 5.3878 H 0 0 0 0 0 0 2.6529 9.8841 5.7350 H 0 0 0 0 0 0 1.0670 10.1370 3.7753 H 0 0 0 0 0 0 2.2963 11.3679 3.7778 H 0 0 0 0 0 0 2.4353 10.0154 2.6780 H 0 0 0 0 0 0 0.6955 8.5091 5.1574 H 0 0 0 0 0 0 1.2677 7.0831 5.9111 H 0 0 0 0 0 0 -0.2914 6.4788 4.1408 H 0 0 0 0 0 0 1.2704 5.8633 3.6738 H 0 0 0 0 0 0 -0.3156 7.6126 2.1941 H 0 0 0 0 0 0 3.0448 4.7578 1.5295 H 0 0 0 0 0 0 2.4362 2.5911 0.4644 H 0 0 0 0 0 0 0.9613 1.2857 -1.0126 H 0 0 0 0 0 0 -0.9882 1.1713 -2.5377 H 0 0 0 0 0 0 -2.3325 3.2085 -3.0072 H 0 0 0 0 0 0 -1.7346 5.3692 -1.9525 H 0 0 0 0 0 0 -0.2590 6.6861 -0.4593 H 0 0 0 0 0 0 4.7468 7.4618 5.0148 H 0 0 0 0 0 0 2.8937 7.1721 7.4497 H 0 0 0 0 0 0 4.6218 6.9070 7.4033 H 0 0 0 0 0 0 3.9918 8.5198 7.1805 H 0 0 0 0 0 0 3.6474 5.4926 4.0587 H 0 0 0 0 0 0 4.4656 5.1510 5.5648 H 0 0 0 0 0 0 2.7214 5.2679 5.5490 H 0 0 0 0 0 0 2.7468 8.0433 4.6990 N 0 3 0 0 0 0 2.8849 7.8178 3.7106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 49 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03342973 > 8.87926 > 0.000102991 > 1 > 6_S_7_5_34 > 6_S_7_5_34 > ZINC03342973-1242 $$$$ ZINC03343764 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.5976 0.7238 7.2976 C 0 0 0 0 0 0 -4.6303 -0.4260 6.3789 C 0 0 0 0 0 0 -4.5649 2.0228 6.7958 C 0 0 0 0 0 0 -3.0651 2.1139 7.0689 C 0 0 0 0 0 0 -2.5677 2.3861 8.3743 C 0 0 0 0 0 0 -3.4247 2.5865 9.4876 C 0 0 0 0 0 0 -2.8951 2.8463 10.7661 C 0 0 0 0 0 0 -1.5042 2.9113 10.9553 C 0 0 0 0 0 0 -0.6407 2.7191 9.8631 C 0 0 0 0 0 0 -1.1647 2.4588 8.5806 C 0 0 0 0 0 0 -0.2788 2.2728 7.5045 C 0 0 0 0 0 0 -0.7721 2.0041 6.2181 C 0 0 0 0 0 0 -2.1650 1.9165 5.9905 C 0 0 0 0 0 0 -2.7098 1.6169 4.7610 O 0 0 0 0 0 0 -1.8654 1.6019 3.6107 C 0 0 0 0 0 0 -2.6485 1.3375 2.3345 C 0 0 0 0 0 0 -4.0160 0.9938 2.3951 C 0 0 0 0 0 0 -4.7636 0.7403 1.2238 C 0 0 0 0 0 0 -4.1206 0.8461 -0.0300 C 0 0 0 0 0 0 -2.7571 1.1957 -0.0974 C 0 0 0 0 0 0 -2.0106 1.4248 1.0787 C 0 0 0 0 0 0 -0.6765 1.7582 1.0140 O 0 0 0 0 0 0 -0.0599 1.5968 -0.2313 C 0 0 0 0 0 0 -0.8440 2.0734 -1.2781 O 0 0 0 0 0 0 -2.0444 1.3315 -1.4245 C 0 0 0 0 0 0 -6.1906 0.3738 1.3228 N 0 3 0 0 0 0 -6.8148 0.1809 0.2869 O 0 0 0 0 0 0 -6.6783 0.2746 2.4479 O 0 5 0 0 0 0 -7.0515 0.9048 6.3211 H 0 0 0 0 0 0 -6.9781 -0.2273 7.6741 H 0 0 0 0 0 0 -6.9407 1.5036 7.9796 H 0 0 0 0 0 0 -3.5433 -0.5099 6.4129 H 0 0 0 0 0 0 -5.0329 -1.3737 6.7396 H 0 0 0 0 0 0 -4.9279 -0.3120 5.3355 H 0 0 0 0 0 0 -5.0654 2.8356 7.3230 H 0 0 0 0 0 0 -4.7919 2.2084 5.7449 H 0 0 0 0 0 0 -4.4988 2.5633 9.4065 H 0 0 0 0 0 0 -3.5543 3.0054 11.6084 H 0 0 0 0 0 0 -1.0974 3.1153 11.9363 H 0 0 0 0 0 0 0.4279 2.7766 10.0175 H 0 0 0 0 0 0 0.7893 2.3340 7.6609 H 0 0 0 0 0 0 -0.0524 1.8628 5.4252 H 0 0 0 0 0 0 -1.1097 0.8208 3.7064 H 0 0 0 0 0 0 -1.3523 2.5603 3.5114 H 0 0 0 0 0 0 -4.5079 0.9247 3.3506 H 0 0 0 0 0 0 -4.6739 0.6662 -0.9413 H 0 0 0 0 0 0 0.1938 0.5463 -0.3894 H 0 0 0 0 0 0 0.8707 2.1660 -0.2227 H 0 0 0 0 0 0 -2.6879 1.8350 -2.1468 H 0 0 0 0 0 0 -1.8241 0.3388 -1.8199 H 0 0 0 0 0 0 -5.1182 0.7061 7.2061 N 0 3 0 0 0 0 -4.7652 0.5454 8.1405 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 51 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 51 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 51 52 1 0 0 0 M CHG 3 26 1 28 -1 51 1 M END > ZINC03343764 > 32.9098 > 7.98374e-05 > 1 > ZINC03343764-1243 $$$$ ZINC03344561 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.2570 -2.1362 3.8943 C 0 0 0 0 0 0 -5.4895 -0.9323 2.9755 C 0 0 0 0 0 0 -4.1857 -0.2808 2.5541 C 0 0 0 0 0 0 -3.5187 -0.7145 1.3923 C 0 0 0 0 0 0 -2.3028 -0.1175 1.0090 C 0 0 0 0 0 0 -1.7466 0.9298 1.7828 C 0 0 0 0 0 0 -0.4846 1.6155 1.4475 C 0 0 0 0 0 0 0.0065 2.5446 2.2908 C 0 0 0 0 0 0 -0.6854 2.9369 3.5376 C 0 0 0 0 0 0 -0.2225 3.7880 4.2878 O 0 0 0 0 0 0 -1.8792 2.3228 3.7787 O 0 0 0 0 0 0 -2.4053 1.3449 2.9640 C 0 0 0 0 0 0 -3.6221 0.7437 3.3396 C 0 0 0 0 0 0 0.2122 1.3019 0.1301 C 0 0 0 0 0 0 -0.1339 1.1761 -2.3172 C 0 0 0 0 0 0 -1.1627 1.4351 -3.4309 C 0 0 0 0 0 0 -1.6603 2.8741 -3.4587 C 0 0 0 0 0 0 -1.4382 3.6736 -2.3952 C 0 0 0 0 0 0 -0.7461 3.2364 -1.1138 C 0 0 0 0 0 0 -2.2984 3.3998 -4.6829 C 0 0 0 0 0 0 -3.1637 2.5700 -5.4307 C 0 0 0 0 0 0 -3.7888 3.0605 -6.5936 C 0 0 0 0 0 0 -3.5549 4.3822 -7.0166 C 0 0 0 0 0 0 -2.6951 5.2149 -6.2762 C 0 0 0 0 0 0 -2.0693 4.7279 -5.1122 C 0 0 0 0 0 0 -6.2040 -2.5901 4.1880 H 0 0 0 0 0 0 -4.6611 -2.9036 3.3997 H 0 0 0 0 0 0 -4.7349 -1.8427 4.8056 H 0 0 0 0 0 0 -6.1156 -0.1962 3.4824 H 0 0 0 0 0 0 -6.0447 -1.2437 2.0896 H 0 0 0 0 0 0 -3.9367 -1.5200 0.8033 H 0 0 0 0 0 0 -1.8140 -0.5047 0.1293 H 0 0 0 0 0 0 0.9274 3.0670 2.0751 H 0 0 0 0 0 0 -4.1183 1.0655 4.2451 H 0 0 0 0 0 0 0.3980 0.2271 0.0868 H 0 0 0 0 0 0 1.1937 1.7796 0.0956 H 0 0 0 0 0 0 0.8298 1.6140 -2.5867 H 0 0 0 0 0 0 0.0262 0.1006 -2.2225 H 0 0 0 0 0 0 -0.6936 1.2108 -4.3911 H 0 0 0 0 0 0 -2.0193 0.7655 -3.3406 H 0 0 0 0 0 0 -1.7575 4.7076 -2.4204 H 0 0 0 0 0 0 -1.3314 3.6007 -0.2680 H 0 0 0 0 0 0 0.2288 3.7251 -1.0680 H 0 0 0 0 0 0 -3.3661 1.5549 -5.1237 H 0 0 0 0 0 0 -4.4512 2.4241 -7.1635 H 0 0 0 0 0 0 -4.0348 4.7576 -7.9100 H 0 0 0 0 0 0 -2.5150 6.2287 -6.6057 H 0 0 0 0 0 0 -1.4047 5.3853 -4.5715 H 0 0 0 0 0 0 -0.5982 1.7556 -1.0328 N 0 3 2 0 0 0 -1.5313 1.3928 -0.8873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03344561 > 49_R_14_19_15_50 > 37.9935 > 9.44363e-05 > 1 > 49_R_14_19_15_50 > 49_R_14_19_15_50 > ZINC03344561-1244 $$$$ ZINC03344729 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.9631 -1.9922 2.2535 C 0 0 0 0 0 0 -5.4039 -0.9015 2.9718 O 0 0 0 0 0 0 -4.2189 -0.3596 2.5284 C 0 0 0 0 0 0 -3.5349 -0.7796 1.3626 C 0 0 0 0 0 0 -2.3268 -0.1630 0.9826 C 0 0 0 0 0 0 -1.7856 0.8904 1.7569 C 0 0 0 0 0 0 -0.5311 1.5934 1.4270 C 0 0 0 0 0 0 -0.0565 2.5284 2.2732 C 0 0 0 0 0 0 -0.7595 2.9116 3.5165 C 0 0 0 0 0 0 -0.3120 3.7694 4.2681 O 0 0 0 0 0 0 -1.9458 2.2807 3.7517 O 0 0 0 0 0 0 -2.4543 1.2947 2.9350 C 0 0 0 0 0 0 -3.6636 0.6752 3.3042 C 0 0 0 0 0 0 0.1795 1.2894 0.1142 C 0 0 0 0 0 0 -0.1272 1.1896 -2.3391 C 0 0 0 0 0 0 -1.1391 1.4549 -3.4667 C 0 0 0 0 0 0 -1.6453 2.8910 -3.4865 C 0 0 0 0 0 0 -1.4453 3.6798 -2.4106 C 0 0 0 0 0 0 -0.7711 3.2323 -1.1233 C 0 0 0 0 0 0 -2.2667 3.4267 -4.7149 C 0 0 0 0 0 0 -3.1139 2.6000 -5.4865 C 0 0 0 0 0 0 -3.7231 3.0999 -6.6539 C 0 0 0 0 0 0 -3.4913 4.4281 -7.0576 C 0 0 0 0 0 0 -2.6495 5.2576 -6.2935 C 0 0 0 0 0 0 -2.0396 4.7612 -5.1250 C 0 0 0 0 0 0 -6.2224 -1.7075 1.2331 H 0 0 0 0 0 0 -5.2843 -2.8458 2.2309 H 0 0 0 0 0 0 -6.8799 -2.3149 2.7473 H 0 0 0 0 0 0 -3.9189 -1.5827 0.7507 H 0 0 0 0 0 0 -1.8317 -0.5399 0.1020 H 0 0 0 0 0 0 0.8588 3.0628 2.0628 H 0 0 0 0 0 0 -4.1726 0.9911 4.2043 H 0 0 0 0 0 0 0.3697 0.2158 0.0649 H 0 0 0 0 0 0 1.1600 1.7700 0.0942 H 0 0 0 0 0 0 0.8378 1.6366 -2.5877 H 0 0 0 0 0 0 0.0385 0.1141 -2.2542 H 0 0 0 0 0 0 -0.6527 1.2448 -4.4215 H 0 0 0 0 0 0 -1.9928 0.7789 -3.3986 H 0 0 0 0 0 0 -1.7705 4.7121 -2.4294 H 0 0 0 0 0 0 -1.3718 3.5846 -0.2832 H 0 0 0 0 0 0 0.2002 3.7259 -1.0569 H 0 0 0 0 0 0 -3.3145 1.5801 -5.1949 H 0 0 0 0 0 0 -4.3718 2.4659 -7.2420 H 0 0 0 0 0 0 -3.9590 4.8107 -7.9543 H 0 0 0 0 0 0 -2.4709 6.2764 -6.6081 H 0 0 0 0 0 0 -1.3886 5.4168 -4.5660 H 0 0 0 0 0 0 -0.6163 1.7513 -1.0558 N 0 3 2 0 0 0 -1.5496 1.3822 -0.9309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03344729 > 47_R_14_19_15_48 > 42.8937 > 5.2096e-05 > 1 > 47_R_14_19_15_48 > 47_R_14_19_15_48 > ZINC03344729-1245 $$$$ ZINC03345330 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.3478 -0.4709 3.0681 C 0 0 0 0 0 0 2.0560 -0.7519 1.7045 C 0 0 0 0 0 0 0.8137 -0.2334 1.4592 C 0 0 0 0 0 0 0.3262 0.3611 2.5867 O 0 0 0 0 0 0 1.2658 0.2025 3.5577 C 0 0 0 0 0 0 -0.0565 -0.1786 0.2318 C 0 0 1 0 0 0 0.5009 -0.7018 -0.5474 H 0 0 0 0 0 0 -1.3867 -0.9667 0.4323 C 0 0 0 0 0 0 -2.2264 -0.5058 1.5411 N 0 0 0 0 0 0 -2.8424 0.6781 1.6335 C 0 0 0 0 0 0 -2.7241 1.5270 0.7503 O 0 0 0 0 0 0 -3.6793 0.9250 2.8220 C 0 0 0 0 0 0 -4.7030 1.8279 3.0095 C 0 0 0 0 0 0 -5.2312 1.7581 4.3297 C 0 0 0 0 0 0 -4.6153 0.8476 5.1076 C 0 0 0 0 0 0 -3.3433 0.0012 4.2877 S 0 0 0 0 0 0 -5.1365 0.7468 6.4837 C 0 0 0 0 0 0 -6.3454 1.7198 6.4480 C 0 0 0 0 0 0 -6.3122 2.4573 5.0764 C 0 0 0 0 0 0 -0.6065 1.2308 -1.7472 C 0 0 0 0 0 0 -1.0833 2.6188 -2.2062 C 0 0 0 0 0 0 -0.0450 3.6937 -1.8698 C 0 0 0 0 0 0 0.2753 3.6495 -0.3721 C 0 0 0 0 0 0 0.7173 2.2435 0.0730 C 0 0 0 0 0 0 3.2375 -0.7313 3.6260 H 0 0 0 0 0 0 2.6851 -1.2765 0.9984 H 0 0 0 0 0 0 1.0160 0.6186 4.5252 H 0 0 0 0 0 0 -1.9885 -0.9877 -0.4763 H 0 0 0 0 0 0 -1.1425 -2.0101 0.6378 H 0 0 0 0 0 0 -2.3726 -1.1444 2.3128 H 0 0 0 0 0 0 -5.0757 2.5110 2.2600 H 0 0 0 0 0 0 -4.3844 1.0697 7.2044 H 0 0 0 0 0 0 -5.4377 -0.2728 6.7269 H 0 0 0 0 0 0 -6.3386 2.4146 7.2886 H 0 0 0 0 0 0 -7.2686 1.1433 6.5206 H 0 0 0 0 0 0 -6.0735 3.5133 5.2074 H 0 0 0 0 0 0 -7.2717 2.3903 4.5621 H 0 0 0 0 0 0 0.2790 0.9389 -2.3149 H 0 0 0 0 0 0 -1.3842 0.5072 -1.9897 H 0 0 0 0 0 0 -2.0360 2.8620 -1.7309 H 0 0 0 0 0 0 -1.2745 2.6127 -3.2808 H 0 0 0 0 0 0 -0.4208 4.6807 -2.1459 H 0 0 0 0 0 0 0.8637 3.5362 -2.4536 H 0 0 0 0 0 0 -0.6032 3.9573 0.1990 H 0 0 0 0 0 0 1.0554 4.3765 -0.1388 H 0 0 0 0 0 0 0.8738 2.2951 1.1499 H 0 0 0 0 0 0 1.6795 1.9894 -0.3752 H 0 0 0 0 0 0 -0.2979 1.2073 -0.2883 N 0 3 0 0 0 0 -1.1647 1.4872 0.1808 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 48 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03345330 > 6_R_48_3_8_7 > 37.4545 > 5.99793e-05 > 1 > 6_R_48_3_8_7 > 6_R_48_3_8_7 > ZINC03345330-1246 $$$$ ZINC03345395 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 6.0688 7.0010 -0.3126 C 0 0 0 0 0 0 4.6704 6.3962 -0.1295 C 0 0 0 0 0 0 4.6021 4.9627 -0.6924 C 0 0 0 0 0 0 3.2063 4.3433 -0.4973 C 0 0 0 0 0 0 2.7791 4.3679 0.9864 C 0 0 0 0 0 0 2.8409 5.8063 1.5437 C 0 0 0 0 0 0 4.2362 6.4270 1.3494 C 0 0 0 0 0 0 1.4189 3.7204 1.2069 C 0 0 0 0 0 0 0.3507 4.0759 0.7070 O 0 0 0 0 0 0 1.5621 2.6598 1.9997 N 0 0 0 0 0 0 2.8429 2.4928 2.3568 C 0 0 0 0 0 0 3.2671 1.5995 3.0767 O 0 0 0 0 0 0 3.5744 3.4508 1.7851 N 0 0 0 0 0 0 0.4430 1.8415 2.4772 C 0 0 0 0 0 0 -0.2636 0.6491 0.3815 C 0 0 0 0 0 0 0.1575 -0.7522 0.8011 C 0 0 0 0 0 0 1.4940 -1.0168 1.1769 C 0 0 0 0 0 0 1.8763 -2.3118 1.5747 C 0 0 0 0 0 0 0.9313 -3.3543 1.5835 C 0 0 0 0 0 0 -0.3946 -3.1042 1.1841 C 0 0 0 0 0 0 -0.7793 -1.8089 0.7887 C 0 0 0 0 0 0 -1.9282 1.1469 2.1907 C 0 0 0 0 0 0 -3.1120 1.3644 1.2672 C 0 0 0 0 0 0 -3.4191 2.6652 0.8078 C 0 0 0 0 0 0 -4.5029 2.8667 -0.0681 C 0 0 0 0 0 0 -5.2874 1.7742 -0.4826 C 0 0 0 0 0 0 -4.9942 0.4795 -0.0153 C 0 0 0 0 0 0 -3.9110 0.2739 0.8602 C 0 0 0 0 0 0 6.3575 7.0168 -1.3643 H 0 0 0 0 0 0 6.1041 8.0296 0.0485 H 0 0 0 0 0 0 6.8263 6.4341 0.2298 H 0 0 0 0 0 0 3.9727 7.0146 -0.6977 H 0 0 0 0 0 0 5.3571 4.3385 -0.2125 H 0 0 0 0 0 0 4.8499 4.9717 -1.7551 H 0 0 0 0 0 0 3.1973 3.3258 -0.8913 H 0 0 0 0 0 0 2.4844 4.9041 -1.0946 H 0 0 0 0 0 0 2.1026 6.4282 1.0332 H 0 0 0 0 0 0 2.5722 5.8287 2.6012 H 0 0 0 0 0 0 4.9674 5.8989 1.9630 H 0 0 0 0 0 0 4.2284 7.4568 1.7103 H 0 0 0 0 0 0 4.5727 3.5427 1.9090 H 0 0 0 0 0 0 0.0250 2.4102 3.3097 H 0 0 0 0 0 0 0.8014 0.9167 2.9329 H 0 0 0 0 0 0 0.5599 1.1117 -0.1643 H 0 0 0 0 0 0 -1.0793 0.5802 -0.3404 H 0 0 0 0 0 0 2.2452 -0.2401 1.1657 H 0 0 0 0 0 0 2.8985 -2.5116 1.8670 H 0 0 0 0 0 0 1.2279 -4.3506 1.8824 H 0 0 0 0 0 0 -1.1120 -3.9136 1.1722 H 0 0 0 0 0 0 -1.7957 -1.6474 0.4619 H 0 0 0 0 0 0 -1.8875 0.1165 2.5479 H 0 0 0 0 0 0 -2.0997 1.7679 3.0716 H 0 0 0 0 0 0 -2.8410 3.5245 1.1192 H 0 0 0 0 0 0 -4.7420 3.8612 -0.4202 H 0 0 0 0 0 0 -6.1234 1.9311 -1.1508 H 0 0 0 0 0 0 -5.6098 -0.3543 -0.3249 H 0 0 0 0 0 0 -3.7176 -0.7265 1.2208 H 0 0 0 0 0 0 -0.6590 1.5289 1.5200 N 0 3 0 0 0 0 -0.8759 2.4201 1.0850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 58 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 58 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 58 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03345395 > 12.025 > 0.000117666 > 1 > ZINC03345395-1247 $$$$ ZINC03345477 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.7288 -4.5885 -1.6041 C 0 0 0 0 0 0 -4.0444 -3.8423 -0.2864 C 0 0 1 0 0 0 -3.8415 -4.5281 0.5384 H 0 0 0 0 0 0 -3.1223 -2.6432 -0.0275 C 0 0 0 0 0 0 -3.6534 -1.5962 0.3386 O 0 0 0 0 0 0 -1.8025 -2.8263 -0.1880 N 0 0 0 0 0 0 -0.7241 -1.9134 -0.0401 C 0 0 0 0 0 0 -0.8538 -0.5832 0.4249 C 0 0 0 0 0 0 0.2974 0.2110 0.5252 C 0 0 0 0 0 0 1.5947 -0.2597 0.1821 C 0 0 0 0 0 0 1.6972 -1.5917 -0.2767 C 0 0 0 0 0 0 0.5500 -2.4215 -0.3895 C 0 0 0 0 0 0 0.5888 -3.7307 -0.8308 O 0 0 0 0 0 0 1.8513 -4.2794 -1.1886 C 0 0 0 0 0 0 2.5014 0.8535 0.4239 C 0 0 0 0 0 0 3.8891 1.1012 0.3077 C 0 0 0 0 0 0 4.4289 2.3600 0.6510 C 0 0 0 0 0 0 3.5935 3.3972 1.1176 C 0 0 0 0 0 0 2.2078 3.1813 1.2442 C 0 0 0 0 0 0 1.6883 1.9234 0.8982 C 0 0 0 0 0 0 0.3696 1.5205 0.9529 O 0 0 0 0 0 0 -6.3406 -4.3402 0.5549 C 0 0 0 0 0 0 -7.8149 -3.9074 0.6715 C 0 0 0 0 0 0 -8.6704 -4.3550 -0.5254 C 0 0 0 0 0 0 -8.4041 -3.5766 -1.8201 C 0 0 0 0 0 0 -6.9328 -3.5752 -2.2655 C 0 0 0 0 0 0 -6.0346 -2.6968 -1.3709 C 0 0 0 0 0 0 -3.7782 -3.9402 -2.4797 H 0 0 0 0 0 0 -2.7249 -5.0154 -1.5860 H 0 0 0 0 0 0 -4.4130 -5.4222 -1.7631 H 0 0 0 0 0 0 -1.4851 -3.7360 -0.4959 H 0 0 0 0 0 0 -1.7975 -0.1466 0.7101 H 0 0 0 0 0 0 2.6820 -1.9482 -0.5357 H 0 0 0 0 0 0 2.3048 -3.7325 -2.0166 H 0 0 0 0 0 0 2.5387 -4.2870 -0.3413 H 0 0 0 0 0 0 1.7186 -5.3119 -1.5118 H 0 0 0 0 0 0 4.5434 0.3189 -0.0475 H 0 0 0 0 0 0 5.4919 2.5316 0.5561 H 0 0 0 0 0 0 4.0165 4.3570 1.3779 H 0 0 0 0 0 0 1.5556 3.9652 1.6000 H 0 0 0 0 0 0 -6.2776 -5.3283 0.0952 H 0 0 0 0 0 0 -5.9391 -4.4541 1.5637 H 0 0 0 0 0 0 -7.9141 -2.8364 0.8553 H 0 0 0 0 0 0 -8.2328 -4.3894 1.5575 H 0 0 0 0 0 0 -9.7249 -4.2372 -0.2679 H 0 0 0 0 0 0 -8.5361 -5.4237 -0.7019 H 0 0 0 0 0 0 -8.7640 -2.5514 -1.7160 H 0 0 0 0 0 0 -9.0126 -4.0145 -2.6138 H 0 0 0 0 0 0 -6.9057 -3.1574 -3.2737 H 0 0 0 0 0 0 -6.5513 -4.5914 -2.3656 H 0 0 0 0 0 0 -6.6053 -1.8328 -1.0260 H 0 0 0 0 0 0 -5.2348 -2.2585 -1.9695 H 0 0 0 0 0 0 -5.4624 -3.3820 -0.1717 N 0 3 0 0 0 0 -5.3178 -2.5969 0.4612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03345477 > 2_S_53_4_1_3 > 33.7347 > 7.46001e-05 > 1 > 2_S_53_4_1_3 > 2_S_53_4_1_3 > ZINC03345477-1248 $$$$ ZINC03347342 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.5418 6.7540 -5.6726 C 0 0 0 0 0 0 -0.6863 5.3546 -5.0960 C 0 0 0 0 0 0 -1.6901 4.5157 -5.6230 C 0 0 0 0 0 0 -1.8775 3.2120 -5.1305 C 0 0 0 0 0 0 -1.0438 2.7257 -4.1011 C 0 0 0 0 0 0 -0.0595 3.5765 -3.5475 C 0 0 0 0 0 0 0.1391 4.8841 -4.0416 C 0 0 0 0 0 0 1.2285 5.7535 -3.4085 C 0 0 0 0 0 0 0.8965 6.0853 -1.9459 C 0 0 0 0 0 0 2.6181 5.1095 -3.5427 C 0 0 0 0 0 0 -1.2740 1.3401 -3.6531 C 0 0 0 0 0 0 -2.2911 0.6344 -4.1849 C 0 0 0 0 0 0 -3.1803 1.1833 -5.2319 C 0 0 0 0 0 0 -4.1015 0.5257 -5.7015 O 0 0 0 0 0 0 -2.8882 2.4439 -5.6652 O 0 0 0 0 0 0 -0.3156 0.7118 -2.6506 C 0 0 0 0 0 0 2.0990 0.4315 -2.1786 C 0 0 0 0 0 0 3.5020 0.4987 -2.8027 C 0 0 0 0 0 0 3.6400 -0.4283 -3.9271 N 0 0 0 0 0 0 2.5805 -0.3641 -4.9353 C 0 0 0 0 0 0 1.1809 -0.4092 -4.2984 C 0 0 0 0 0 0 4.7665 -1.1602 -4.1195 C 0 0 0 0 0 0 5.3208 -1.3067 -5.4130 C 0 0 0 0 0 0 6.4893 -2.0672 -5.6123 C 0 0 0 0 0 0 7.1182 -2.6941 -4.5214 C 0 0 0 0 0 0 6.5756 -2.5585 -3.2307 C 0 0 0 0 0 0 5.4081 -1.7964 -3.0311 C 0 0 0 0 0 0 0.4487 6.8927 -6.1072 H 0 0 0 0 0 0 -1.2736 6.9421 -6.4592 H 0 0 0 0 0 0 -0.6944 7.5071 -4.8987 H 0 0 0 0 0 0 -2.3356 4.8733 -6.4136 H 0 0 0 0 0 0 0.5525 3.2579 -2.7200 H 0 0 0 0 0 0 1.2896 6.7069 -3.9305 H 0 0 0 0 0 0 0.8506 5.1952 -1.3195 H 0 0 0 0 0 0 1.6451 6.7519 -1.5160 H 0 0 0 0 0 0 -0.0668 6.5924 -1.8728 H 0 0 0 0 0 0 2.6951 4.1690 -2.9997 H 0 0 0 0 0 0 2.8577 4.9177 -4.5894 H 0 0 0 0 0 0 3.3904 5.7741 -3.1527 H 0 0 0 0 0 0 -2.4846 -0.3852 -3.8838 H 0 0 0 0 0 0 -0.6665 -0.2767 -2.3465 H 0 0 0 0 0 0 -0.3192 1.3265 -1.7485 H 0 0 0 0 0 0 2.0091 1.2066 -1.4156 H 0 0 0 0 0 0 1.9629 -0.5272 -1.6738 H 0 0 0 0 0 0 3.7003 1.5072 -3.1705 H 0 0 0 0 0 0 4.2552 0.3202 -2.0341 H 0 0 0 0 0 0 2.6700 -1.1962 -5.6370 H 0 0 0 0 0 0 2.7067 0.5480 -5.5216 H 0 0 0 0 0 0 0.9965 -1.4046 -3.8896 H 0 0 0 0 0 0 0.4335 -0.2469 -5.0764 H 0 0 0 0 0 0 4.8732 -0.8261 -6.2698 H 0 0 0 0 0 0 6.9073 -2.1674 -6.6040 H 0 0 0 0 0 0 8.0152 -3.2783 -4.6747 H 0 0 0 0 0 0 7.0556 -3.0440 -2.3929 H 0 0 0 0 0 0 5.0091 -1.7299 -2.0308 H 0 0 0 0 0 0 1.0545 0.6044 -3.2185 N 0 3 0 0 0 0 1.2582 1.4898 -3.6611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 56 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03347342 > 44.4811 > 4.4416e-05 > 1 > ZINC03347342-1249 $$$$ ZINC03348974 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.1420 0.3486 3.1794 C 0 0 0 0 0 0 -0.6381 0.4821 3.3591 C 0 0 0 0 0 0 -0.0641 0.0062 4.5562 C 0 0 0 0 0 0 1.3210 0.0968 4.7821 C 0 0 0 0 0 0 2.1530 0.6825 3.8043 C 0 0 0 0 0 0 1.5847 1.1284 2.5889 C 0 0 0 0 0 0 0.1941 1.0476 2.3583 C 0 0 0 0 0 0 -0.3628 1.5585 1.0271 C 0 0 0 0 0 0 0.1339 0.7042 -0.1489 C 0 0 0 0 0 0 -0.0518 3.0494 0.8162 C 0 0 0 0 0 0 3.5905 0.7751 4.1185 C 0 0 0 0 0 0 4.0504 0.2471 5.2695 C 0 0 0 0 0 0 3.1632 -0.4042 6.2581 C 0 0 0 0 0 0 3.6018 -0.8828 7.2973 O 0 0 0 0 0 0 1.8318 -0.4056 5.9585 O 0 0 0 0 0 0 4.5134 1.5277 3.1697 C 0 0 0 0 0 0 4.4595 3.7315 4.3285 C 0 0 0 0 0 0 3.9071 5.1640 4.2475 C 0 0 0 0 0 0 4.4240 5.9046 2.9968 C 0 0 0 0 0 0 4.1182 5.0641 1.7442 C 0 0 0 0 0 0 4.6695 3.6334 1.8757 C 0 0 0 0 0 0 3.8583 7.3353 2.8713 C 0 0 0 0 0 0 4.1621 8.1971 4.0827 C 0 0 0 0 0 0 3.1479 8.4945 5.0184 C 0 0 0 0 0 0 3.4375 9.2848 6.1474 C 0 0 0 0 0 0 4.7397 9.7825 6.3446 C 0 0 0 0 0 0 5.7525 9.4924 5.4107 C 0 0 0 0 0 0 5.4647 8.7020 4.2812 C 0 0 0 0 0 0 -2.3728 -0.2619 2.3056 H 0 0 0 0 0 0 -2.6091 -0.1277 4.0422 H 0 0 0 0 0 0 -2.6051 1.3281 3.0558 H 0 0 0 0 0 0 -0.6888 -0.4434 5.3160 H 0 0 0 0 0 0 2.1991 1.5237 1.7970 H 0 0 0 0 0 0 -1.4484 1.4769 1.0256 H 0 0 0 0 0 0 -0.1436 -0.3420 -0.0120 H 0 0 0 0 0 0 1.2164 0.7474 -0.2638 H 0 0 0 0 0 0 -0.3102 1.0352 -1.0886 H 0 0 0 0 0 0 -0.4458 3.6482 1.6384 H 0 0 0 0 0 0 1.0164 3.2442 0.7363 H 0 0 0 0 0 0 -0.5181 3.4146 -0.1000 H 0 0 0 0 0 0 5.0964 0.3030 5.5344 H 0 0 0 0 0 0 5.5547 1.4333 3.4850 H 0 0 0 0 0 0 4.4482 1.0522 2.1893 H 0 0 0 0 0 0 4.0343 3.2413 5.2058 H 0 0 0 0 0 0 5.5406 3.7571 4.4795 H 0 0 0 0 0 0 4.1968 5.7039 5.1514 H 0 0 0 0 0 0 2.8157 5.1471 4.2471 H 0 0 0 0 0 0 5.5088 5.9933 3.0855 H 0 0 0 0 0 0 4.5525 5.5424 0.8639 H 0 0 0 0 0 0 3.0411 5.0343 1.5690 H 0 0 0 0 0 0 5.7609 3.6532 1.9110 H 0 0 0 0 0 0 4.3950 3.0637 0.9860 H 0 0 0 0 0 0 4.2749 7.8296 1.9918 H 0 0 0 0 0 0 2.7788 7.3073 2.7140 H 0 0 0 0 0 0 2.1425 8.1246 4.8776 H 0 0 0 0 0 0 2.6597 9.5165 6.8613 H 0 0 0 0 0 0 4.9597 10.3941 7.2084 H 0 0 0 0 0 0 6.7491 9.8834 5.5595 H 0 0 0 0 0 0 6.2491 8.4929 3.5682 H 0 0 0 0 0 0 4.1381 2.9656 3.0932 N 0 3 0 0 0 0 3.1297 2.9813 3.0105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 60 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 60 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 60 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03348974 > 42.3171 > 4.32834e-05 > 1 > ZINC03348974-1250 $$$$ ZINC03349061 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.2336 -0.2443 0.5860 C 0 0 0 0 0 0 0.2506 -0.1705 0.4106 C 0 0 0 0 0 0 0.3850 1.3353 0.5223 C 0 0 0 0 0 0 0.0277 2.1691 -0.5603 C 0 0 0 0 0 0 0.1379 3.5677 -0.4389 C 0 0 0 0 0 0 0.6068 4.1368 0.7602 C 0 0 0 0 0 0 0.9708 3.3083 1.8384 C 0 0 0 0 0 0 0.8624 1.9095 1.7211 C 0 0 0 0 0 0 -0.8590 -2.0931 1.5203 C 0 0 0 0 0 0 -0.1345 -2.2249 2.8557 C 0 0 0 0 0 0 0.1192 -1.1818 3.4561 O 0 0 0 0 0 0 0.1672 -3.4663 3.2676 N 0 0 0 0 0 0 0.8111 -3.8794 4.3968 C 0 0 0 0 0 0 1.0712 -5.2051 4.7395 C 0 0 0 0 0 0 1.7631 -5.2997 5.9924 C 0 0 0 0 0 0 2.0196 -4.1086 6.5616 C 0 0 0 0 0 0 1.4348 -2.7772 5.6345 S 0 0 0 0 0 0 2.7306 -4.1558 7.8525 C 0 0 0 0 0 0 2.8151 -5.6786 8.1236 C 0 0 0 0 0 0 2.2881 -6.4037 6.8517 C 0 0 0 0 0 0 0.6771 -6.3519 3.9060 C 0 0 0 0 0 0 0.0827 -6.2454 2.8270 O 0 0 0 0 0 0 1.0251 -7.5416 4.4223 O 0 0 0 0 0 0 0.7071 -8.7343 3.7248 C 0 0 0 0 0 0 -2.3848 -0.6931 -0.3967 H 0 0 0 0 0 0 -3.0603 -0.5477 1.2301 H 0 0 0 0 0 0 -2.2990 0.8393 0.4784 H 0 0 0 0 0 0 0.1883 -0.4761 -0.6353 H 0 0 0 0 0 0 1.1663 -0.6123 0.8088 H 0 0 0 0 0 0 -0.3272 1.7532 -1.4931 H 0 0 0 0 0 0 -0.1305 4.2095 -1.2670 H 0 0 0 0 0 0 0.6958 5.2109 0.8505 H 0 0 0 0 0 0 1.3397 3.7501 2.7543 H 0 0 0 0 0 0 1.1560 1.2913 2.5598 H 0 0 0 0 0 0 -1.8570 -2.5152 1.6497 H 0 0 0 0 0 0 -0.3585 -2.6720 0.7421 H 0 0 0 0 0 0 -0.1182 -4.2358 2.6713 H 0 0 0 0 0 0 3.7213 -3.7089 7.7622 H 0 0 0 0 0 0 2.1809 -3.6293 8.6337 H 0 0 0 0 0 0 3.8258 -5.9928 8.3866 H 0 0 0 0 0 0 2.1739 -5.9273 8.9703 H 0 0 0 0 0 0 3.0946 -6.9381 6.3481 H 0 0 0 0 0 0 1.5128 -7.1281 7.1039 H 0 0 0 0 0 0 -0.3713 -8.8329 3.5934 H 0 0 0 0 0 0 1.1810 -8.7492 2.7424 H 0 0 0 0 0 0 1.0616 -9.5985 4.2864 H 0 0 0 0 0 0 -0.9319 -0.6534 1.1672 N 0 3 2 0 0 0 -0.8395 -0.2142 2.0818 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03349061 > 47_R_9_2_1_48 > 19.1413 > 9.96913e-05 > 1 > 47_R_9_2_1_48 > 47_R_9_2_1_48 > ZINC03349061-1251 $$$$ ZINC03349552 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -1.8896 1.4085 -0.3220 C 0 0 0 0 0 0 -1.5348 -0.0837 -0.3940 C 0 0 0 0 0 0 -2.7593 -1.0179 -0.4699 C 0 0 1 0 0 0 -3.4620 -0.7259 0.3092 H 0 0 0 0 0 0 -3.5437 -0.8449 -1.7858 C 0 0 0 0 0 0 -2.3372 -2.4696 -0.2029 C 0 0 0 0 0 0 -1.9413 -3.2906 -1.2851 C 0 0 0 0 0 0 -1.5492 -4.6244 -1.0769 C 0 0 0 0 0 0 -1.5335 -5.1543 0.2229 C 0 0 0 0 0 0 -1.9040 -4.3486 1.3135 C 0 0 0 0 0 0 -2.3127 -3.0060 1.1155 C 0 0 0 0 0 0 -2.6365 -2.1497 2.2062 N 0 0 0 0 0 0 -3.0710 -2.4722 3.4366 C 0 0 0 0 0 0 -3.3094 -3.6141 3.8269 O 0 0 0 0 0 0 -3.3473 -1.3278 4.4196 C 0 0 2 0 0 0 -4.2136 -0.8067 4.0083 H 0 0 0 0 0 0 -2.1828 -0.3129 4.5060 C 0 0 0 0 0 0 -2.6043 -2.1754 6.6825 C 0 0 0 0 0 0 -4.9384 -1.3477 6.3482 C 0 0 0 0 0 0 -5.5058 -2.2458 7.4298 C 0 0 0 0 0 0 -5.3559 -1.9122 8.7923 C 0 0 0 0 0 0 -5.8743 -2.7663 9.7833 C 0 0 0 0 0 0 -6.5422 -3.9519 9.4209 C 0 0 0 0 0 0 -6.7021 -4.2938 8.0559 C 0 0 0 0 0 0 -6.1812 -3.4318 7.0719 C 0 0 0 0 0 0 -7.3375 -5.4282 7.6060 O 0 0 0 0 0 0 -7.9125 -6.3022 8.5681 C 0 0 0 0 0 0 -0.9893 2.0125 -0.2029 H 0 0 0 0 0 0 -2.3825 1.7479 -1.2334 H 0 0 0 0 0 0 -2.5486 1.6272 0.5180 H 0 0 0 0 0 0 -0.8753 -0.2680 -1.2439 H 0 0 0 0 0 0 -0.9469 -0.3302 0.4909 H 0 0 0 0 0 0 -4.3706 -1.5537 -1.8459 H 0 0 0 0 0 0 -3.9747 0.1530 -1.8634 H 0 0 0 0 0 0 -2.9158 -0.9865 -2.6653 H 0 0 0 0 0 0 -1.9275 -2.9112 -2.2956 H 0 0 0 0 0 0 -1.2544 -5.2395 -1.9158 H 0 0 0 0 0 0 -1.2250 -6.1775 0.3846 H 0 0 0 0 0 0 -1.8488 -4.7885 2.2974 H 0 0 0 0 0 0 -2.5605 -1.1683 1.9881 H 0 0 0 0 0 0 -1.2302 -0.7896 4.7434 H 0 0 0 0 0 0 -2.0440 0.2108 3.5590 H 0 0 0 0 0 0 -2.3742 0.4527 5.2588 H 0 0 0 0 0 0 -2.2580 -1.2472 7.1391 H 0 0 0 0 0 0 -2.9040 -2.8499 7.4858 H 0 0 0 0 0 0 -1.7590 -2.6512 6.1827 H 0 0 0 0 0 0 -4.7128 -0.3591 6.7524 H 0 0 0 0 0 0 -5.7215 -1.2087 5.6004 H 0 0 0 0 0 0 -4.8512 -1.0047 9.0942 H 0 0 0 0 0 0 -5.7652 -2.5136 10.8291 H 0 0 0 0 0 0 -6.9268 -4.5813 10.2099 H 0 0 0 0 0 0 -6.3161 -3.7030 6.0340 H 0 0 0 0 0 0 -8.3911 -7.1370 8.0559 H 0 0 0 0 0 0 -7.1548 -6.7165 9.2346 H 0 0 0 0 0 0 -8.6776 -5.7976 9.1597 H 0 0 0 0 0 0 -3.7240 -1.9379 5.7308 N 0 3 1 0 0 0 -3.9914 -2.8729 5.4229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 56 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 56 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03349552 > 3_R_6_2_5_4 > 15_S_56_13_17_16 > 56_S_15_19_18_57 > 15.1698 > 0.000104725 > 1 > 3_R_6_2_5_4 > 15_S_56_13_17_16 > 56_S_15_19_18_57 > 3_R_6_2_5_4 > 15_S_56_13_17_16 > 56_S_15_19_18_57 > ZINC03349552-1252 $$$$ ZINC03352332 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.0644 0.4657 0.4207 C 0 0 0 0 0 0 -1.1957 0.9606 0.0529 C 0 0 0 0 0 0 -1.3185 2.3034 -0.3361 C 0 0 0 0 0 0 -0.1925 3.1499 -0.3649 C 0 0 0 0 0 0 1.0978 2.6765 0.0035 C 0 0 0 0 0 0 1.1893 1.3120 0.3979 C 0 0 0 0 0 0 2.1943 3.5035 0.0042 N 0 0 0 0 0 0 2.3084 4.6767 -0.7004 C 0 0 0 0 0 0 3.5764 5.2557 -0.9887 C 0 0 0 0 0 0 3.6989 6.4704 -1.6900 C 0 0 0 0 0 0 2.5514 7.1509 -2.1236 C 0 0 0 0 0 0 1.2868 6.6072 -1.8500 C 0 0 0 0 0 0 1.1629 5.3891 -1.1529 C 0 0 0 0 0 0 -0.4704 4.8103 -0.8663 S 0 0 0 0 0 0 3.3244 3.1269 0.8759 C 0 0 0 0 0 0 4.3774 2.2413 0.1623 C 0 0 0 0 0 0 5.5817 1.9055 1.0419 C 0 0 0 0 0 0 5.7375 2.3728 2.1670 O 0 0 0 0 0 0 6.4442 1.0708 0.4409 O 0 0 0 0 0 0 7.5850 0.6490 1.1695 C 0 0 0 0 0 0 8.4250 -0.2579 0.2535 C 0 0 0 0 0 0 9.1384 -0.5777 -2.0941 C 0 0 0 0 0 0 9.3448 0.1200 -3.4499 C 0 0 0 0 0 0 10.3990 1.2304 -3.3472 C 0 0 0 0 0 0 10.0305 2.2081 -2.2232 C 0 0 0 0 0 0 9.8118 1.4680 -0.8922 C 0 0 0 0 0 0 0.1670 -0.5647 0.7290 H 0 0 0 0 0 0 -2.0651 0.3186 0.0727 H 0 0 0 0 0 0 -2.2865 2.6926 -0.6168 H 0 0 0 0 0 0 2.1181 0.8679 0.7078 H 0 0 0 0 0 0 4.4967 4.7984 -0.6727 H 0 0 0 0 0 0 4.6758 6.8867 -1.8886 H 0 0 0 0 0 0 2.6361 8.0867 -2.6578 H 0 0 0 0 0 0 0.3983 7.1278 -2.1768 H 0 0 0 0 0 0 3.7966 4.0250 1.2784 H 0 0 0 0 0 0 2.9553 2.6224 1.7708 H 0 0 0 0 0 0 3.9340 1.3072 -0.1761 H 0 0 0 0 0 0 4.7438 2.7301 -0.7378 H 0 0 0 0 0 0 8.1611 1.5118 1.5072 H 0 0 0 0 0 0 7.2748 0.1010 2.0612 H 0 0 0 0 0 0 9.3269 -0.5900 0.7708 H 0 0 0 0 0 0 7.8397 -1.1572 0.0532 H 0 0 0 0 0 0 10.0447 -1.1158 -1.8086 H 0 0 0 0 0 0 8.3502 -1.3259 -2.1978 H 0 0 0 0 0 0 8.4011 0.5379 -3.8050 H 0 0 0 0 0 0 9.6513 -0.6105 -4.2012 H 0 0 0 0 0 0 10.4827 1.7610 -4.2976 H 0 0 0 0 0 0 11.3812 0.7944 -3.1546 H 0 0 0 0 0 0 9.1316 2.7636 -2.4970 H 0 0 0 0 0 0 10.8210 2.9526 -2.1098 H 0 0 0 0 0 0 9.5173 2.1944 -0.1341 H 0 0 0 0 0 0 10.7524 1.0278 -0.5541 H 0 0 0 0 0 0 8.7789 0.4029 -1.0329 N 0 3 0 0 0 0 7.9304 0.8566 -1.3494 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03352332 > 65.1619 > 9.88859e-05 > 1 > ZINC03352332-1253 $$$$ ZINC03353093 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.4992 5.9809 -6.0825 C 0 0 0 0 0 0 1.5822 7.6050 -4.4263 C 0 0 0 0 0 0 0.1295 7.1780 -4.6231 C 0 0 0 0 0 0 -0.4811 7.4416 -5.8707 C 0 0 0 0 0 0 -1.8269 7.1029 -6.0987 C 0 0 0 0 0 0 -2.5822 6.5085 -5.0739 C 0 0 0 0 0 0 -1.9919 6.2529 -3.8235 C 0 0 0 0 0 0 -0.6381 6.5737 -3.5873 C 0 0 0 0 0 0 -0.1444 6.3150 -2.3621 N 0 0 0 0 0 0 1.1938 5.3178 -1.9433 S 0 0 0 0 0 0 2.2061 6.2554 -1.4427 O 0 0 0 0 0 0 1.4729 4.5304 -3.1542 O 0 0 0 0 0 0 0.5614 4.2837 -0.6301 C 0 0 0 0 0 0 -0.1021 3.0839 -0.9506 C 0 0 0 0 0 0 -0.6227 2.2806 0.0834 C 0 0 0 0 0 0 -0.4805 2.6819 1.4289 C 0 0 0 0 0 0 -1.0011 1.8809 2.4660 C 0 0 0 0 0 0 -0.8583 2.2827 3.8083 C 0 0 0 0 0 0 -0.1949 3.4853 4.1192 C 0 0 0 0 0 0 0.3279 4.2906 3.0889 C 0 0 0 0 0 0 0.1878 3.8939 1.7427 C 0 0 0 0 0 0 0.7086 4.6963 0.7073 C 0 0 0 0 0 0 3.9294 6.8177 -4.1925 C 0 0 0 0 0 0 4.7329 7.7585 -5.1234 C 0 0 0 0 0 0 6.1064 8.0938 -4.5186 C 0 0 0 0 0 0 6.9042 6.8190 -4.2007 C 0 0 0 0 0 0 6.1094 5.8768 -3.2826 C 0 0 0 0 0 0 4.7364 5.5358 -3.8843 C 0 0 0 0 0 0 2.6681 6.7668 -6.8196 H 0 0 0 0 0 0 3.2361 5.1962 -6.2494 H 0 0 0 0 0 0 1.5262 5.5330 -6.2866 H 0 0 0 0 0 0 1.7993 8.4581 -5.0705 H 0 0 0 0 0 0 1.6898 7.9764 -3.4062 H 0 0 0 0 0 0 0.0727 7.9181 -6.6673 H 0 0 0 0 0 0 -2.2873 7.3093 -7.0559 H 0 0 0 0 0 0 -3.6196 6.2554 -5.2448 H 0 0 0 0 0 0 -2.5984 5.8003 -3.0512 H 0 0 0 0 0 0 -0.8568 6.2752 -1.6456 H 0 0 0 0 0 0 -0.2075 2.7820 -1.9828 H 0 0 0 0 0 0 -1.1296 1.3566 -0.1577 H 0 0 0 0 0 0 -1.5112 0.9549 2.2416 H 0 0 0 0 0 0 -1.2574 1.6664 4.6016 H 0 0 0 0 0 0 -0.0864 3.7890 5.1509 H 0 0 0 0 0 0 0.8361 5.2099 3.3427 H 0 0 0 0 0 0 1.2210 5.6211 0.9310 H 0 0 0 0 0 0 3.8172 7.3295 -3.2345 H 0 0 0 0 0 0 4.8922 7.2970 -6.0988 H 0 0 0 0 0 0 4.1898 8.6871 -5.3022 H 0 0 0 0 0 0 5.9786 8.6806 -3.6073 H 0 0 0 0 0 0 6.6748 8.7221 -5.2063 H 0 0 0 0 0 0 7.8524 7.0831 -3.7287 H 0 0 0 0 0 0 7.1621 6.3025 -5.1269 H 0 0 0 0 0 0 5.9798 6.3421 -2.3038 H 0 0 0 0 0 0 6.6789 4.9622 -3.1096 H 0 0 0 0 0 0 4.1918 4.9007 -3.1840 H 0 0 0 0 0 0 4.8930 4.9405 -4.7838 H 0 0 0 0 0 0 2.5567 6.5103 -4.6946 N 0 3 2 0 0 0 2.2292 5.7426 -4.1074 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 57 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 57 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03353093 > 57_R_23_2_1_58 > 10.822 > 0.00013268 > 1 > 57_R_23_2_1_58 > 57_R_23_2_1_58 > ZINC03353093-1254 $$$$ ZINC03354454 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.1895 3.7438 -1.3397 C 0 0 0 0 0 0 2.1426 2.2513 -1.0824 C 0 0 0 0 0 0 0.9617 1.5261 -1.3341 C 0 0 0 0 0 0 0.9178 0.1398 -1.0933 C 0 0 0 0 0 0 2.0547 -0.5391 -0.6054 C 0 0 0 0 0 0 3.2353 0.1965 -0.3403 C 0 0 0 0 0 0 3.2770 1.5830 -0.5817 C 0 0 0 0 0 0 1.9278 -1.9340 -0.3673 N 0 0 0 0 0 0 2.8955 -2.8658 -0.2997 C 0 0 0 0 0 0 4.0953 -2.6507 -0.4698 O 0 0 0 0 0 0 2.4756 -4.3199 -0.0109 C 0 0 1 0 0 0 1.8954 -4.3287 0.9137 H 0 0 0 0 0 0 1.5991 -4.7183 -1.1691 C 0 0 0 0 0 0 1.9929 -4.5877 -2.5282 C 0 0 0 0 0 0 1.1499 -4.9898 -3.5808 C 0 0 0 0 0 0 -0.1126 -5.5374 -3.3007 C 0 0 0 0 0 0 -0.5272 -5.6785 -1.9661 C 0 0 0 0 0 0 0.3203 -5.2735 -0.9179 C 0 0 0 0 0 0 4.3063 -5.0095 1.5352 C 0 0 0 0 0 0 5.7367 -5.5783 1.6332 C 0 0 0 0 0 0 6.7622 -4.9934 0.6394 C 0 0 0 0 0 0 6.5351 -5.2660 -0.8654 C 0 0 0 0 0 0 6.0624 -6.6908 -1.2267 C 0 0 0 0 0 0 4.5464 -6.8316 -1.4851 C 0 0 0 0 0 0 3.6303 -6.5889 -0.2696 C 0 0 0 0 0 0 1.8856 4.2906 -0.4466 H 0 0 0 0 0 0 3.1967 4.0623 -1.6104 H 0 0 0 0 0 0 1.5210 4.0211 -2.1554 H 0 0 0 0 0 0 0.0846 2.0317 -1.7130 H 0 0 0 0 0 0 -0.0006 -0.3914 -1.2972 H 0 0 0 0 0 0 4.1225 -0.2740 0.0551 H 0 0 0 0 0 0 4.1848 2.1331 -0.3775 H 0 0 0 0 0 0 0.9769 -2.2728 -0.3440 H 0 0 0 0 0 0 2.9531 -4.1630 -2.7903 H 0 0 0 0 0 0 1.4681 -4.8736 -4.6082 H 0 0 0 0 0 0 -0.7636 -5.8443 -4.1083 H 0 0 0 0 0 0 -1.5008 -6.0974 -1.7496 H 0 0 0 0 0 0 -0.0358 -5.3992 0.0956 H 0 0 0 0 0 0 4.3465 -3.9550 1.8124 H 0 0 0 0 0 0 3.6689 -5.4906 2.2792 H 0 0 0 0 0 0 5.7404 -6.6663 1.5788 H 0 0 0 0 0 0 6.1022 -5.3669 2.6400 H 0 0 0 0 0 0 7.7386 -5.4040 0.9052 H 0 0 0 0 0 0 6.8588 -3.9170 0.7960 H 0 0 0 0 0 0 7.4943 -5.0960 -1.3598 H 0 0 0 0 0 0 5.8825 -4.5151 -1.3114 H 0 0 0 0 0 0 6.4096 -7.4198 -0.4931 H 0 0 0 0 0 0 6.5667 -6.9772 -2.1521 H 0 0 0 0 0 0 4.3642 -7.8462 -1.8445 H 0 0 0 0 0 0 4.2582 -6.1856 -2.3147 H 0 0 0 0 0 0 3.9041 -7.2758 0.5311 H 0 0 0 0 0 0 2.6157 -6.8973 -0.5187 H 0 0 0 0 0 0 3.6953 -5.1676 0.1851 N 0 3 0 0 0 0 4.3580 -4.7034 -0.4285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 53 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03354454 > 11_R_53_9_13_12 > 37.5946 > 8.27584e-05 > 1 > 11_R_53_9_13_12 > 11_R_53_9_13_12 > ZINC03354454-1255 $$$$ ZINC03355010 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.0693 -1.5495 3.5360 C 0 0 0 0 0 0 -2.2064 -0.0430 3.5847 C 0 0 0 0 0 0 -3.2196 0.6199 2.8771 C 0 0 0 0 0 0 -3.2955 2.0290 2.9558 C 0 0 0 0 0 0 -2.3402 2.7198 3.7545 C 0 0 0 0 0 0 -2.3355 4.1312 3.9135 C 0 0 0 0 0 0 -1.3714 4.7619 4.7211 C 0 0 0 0 0 0 -0.4007 3.9944 5.3842 C 0 0 0 0 0 0 -0.4037 2.5968 5.2355 C 0 0 0 0 0 0 -1.3577 1.9450 4.4330 C 0 0 0 0 0 0 -1.3092 0.6017 4.3411 N 0 0 0 0 0 0 -4.3710 2.7264 2.1759 C 0 0 0 0 0 0 -4.1697 3.7314 1.5006 O 0 0 0 0 0 0 -5.5751 2.1528 2.2465 N 0 0 0 0 0 0 -6.8151 2.7336 1.7343 C 0 0 0 0 0 0 -7.2666 2.1876 0.3471 C 0 0 1 0 0 0 -7.1939 1.0998 0.4081 H 0 0 0 0 0 0 -8.7387 2.4544 0.0226 C 0 0 0 0 0 0 -9.4948 3.4335 0.7129 C 0 0 0 0 0 0 -10.8453 3.6511 0.3875 C 0 0 0 0 0 0 -11.4513 2.9006 -0.6337 C 0 0 0 0 0 0 -10.7064 1.9384 -1.3384 C 0 0 0 0 0 0 -9.3443 1.7111 -1.0213 C 0 0 0 0 0 0 -8.5420 0.8189 -1.7031 O 0 0 0 0 0 0 -9.1634 -0.0635 -2.6328 C 0 0 0 0 0 0 -6.3242 4.1048 -1.0050 C 0 0 0 0 0 0 -5.2352 1.8684 -1.1210 C 0 0 0 0 0 0 -2.6128 -2.0027 4.3651 H 0 0 0 0 0 0 -1.0220 -1.8444 3.6164 H 0 0 0 0 0 0 -2.4599 -1.9523 2.6020 H 0 0 0 0 0 0 -3.9014 0.0444 2.2697 H 0 0 0 0 0 0 -3.0602 4.7637 3.4254 H 0 0 0 0 0 0 -1.3737 5.8385 4.8330 H 0 0 0 0 0 0 0.3431 4.4734 6.0058 H 0 0 0 0 0 0 0.3376 1.9999 5.7447 H 0 0 0 0 0 0 -5.6303 1.3622 2.8755 H 0 0 0 0 0 0 -7.5699 2.4658 2.4756 H 0 0 0 0 0 0 -6.7689 3.8243 1.7479 H 0 0 0 0 0 0 -9.0704 4.0348 1.5036 H 0 0 0 0 0 0 -11.4226 4.3935 0.9226 H 0 0 0 0 0 0 -12.4907 3.0676 -0.8817 H 0 0 0 0 0 0 -11.2095 1.3955 -2.1253 H 0 0 0 0 0 0 -9.9556 -0.6491 -2.1633 H 0 0 0 0 0 0 -9.5744 0.4786 -3.4857 H 0 0 0 0 0 0 -8.4231 -0.7651 -3.0177 H 0 0 0 0 0 0 -5.6635 4.5502 -0.2643 H 0 0 0 0 0 0 -5.9111 4.3349 -1.9881 H 0 0 0 0 0 0 -7.2883 4.6103 -0.9369 H 0 0 0 0 0 0 -5.3998 0.7952 -1.0162 H 0 0 0 0 0 0 -4.9184 2.0438 -2.1501 H 0 0 0 0 0 0 -4.4016 2.1500 -0.4832 H 0 0 0 0 0 0 -6.4711 2.6368 -0.8345 N 0 3 0 0 0 0 -7.0919 2.3529 -1.5841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 52 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03355010 > 16_R_52_15_18_17 > -16.8913 > 7.38917e-05 > 1 > 16_R_52_15_18_17 > 16_R_52_15_18_17 > ZINC03355010-1256 $$$$ ZINC03355011 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.2288 -3.9308 2.2702 C 0 0 0 0 0 0 -5.3608 -2.5585 2.8948 C 0 0 0 0 0 0 -4.2795 -1.6664 2.9282 C 0 0 0 0 0 0 -4.4651 -0.3924 3.5091 C 0 0 0 0 0 0 -5.7445 -0.0640 4.0406 C 0 0 0 0 0 0 -6.0325 1.1813 4.6602 C 0 0 0 0 0 0 -7.3145 1.4506 5.1736 C 0 0 0 0 0 0 -8.3257 0.4812 5.0794 C 0 0 0 0 0 0 -8.0448 -0.7552 4.4732 C 0 0 0 0 0 0 -6.7707 -1.0469 3.9532 C 0 0 0 0 0 0 -6.5662 -2.2548 3.3935 N 0 0 0 0 0 0 -3.3056 0.5584 3.5151 C 0 0 0 0 0 0 -3.3998 1.7427 3.1939 O 0 0 0 0 0 0 -2.1373 0.0211 3.8769 N 0 0 0 0 0 0 -0.8635 0.7186 4.0771 C 0 0 0 0 0 0 -0.2663 1.3774 2.7979 C 0 0 2 0 0 0 -0.3803 0.6104 2.0303 H 0 0 0 0 0 0 1.2348 1.6684 2.9194 C 0 0 0 0 0 0 1.7837 2.1288 4.1414 C 0 0 0 0 0 0 3.1595 2.3948 4.2534 C 0 0 0 0 0 0 4.0015 2.2016 3.1463 C 0 0 0 0 0 0 3.4700 1.7420 1.9282 C 0 0 0 0 0 0 2.0848 1.4691 1.8013 C 0 0 0 0 0 0 1.5067 1.0248 0.6302 O 0 0 0 0 0 0 2.3574 0.7066 -0.4659 C 0 0 0 0 0 0 -0.9918 2.8127 0.8865 C 0 0 0 0 0 0 -0.7888 3.8255 3.1191 C 0 0 0 0 0 0 -5.5261 -3.8959 1.2221 H 0 0 0 0 0 0 -4.2032 -4.2945 2.3284 H 0 0 0 0 0 0 -5.8699 -4.6510 2.7805 H 0 0 0 0 0 0 -3.3399 -1.9599 2.4830 H 0 0 0 0 0 0 -5.2896 1.9563 4.7589 H 0 0 0 0 0 0 -7.5272 2.4028 5.6421 H 0 0 0 0 0 0 -9.3132 0.6816 5.4718 H 0 0 0 0 0 0 -8.8162 -1.5069 4.4004 H 0 0 0 0 0 0 -2.1894 -0.9552 4.1412 H 0 0 0 0 0 0 -0.1656 -0.0401 4.4361 H 0 0 0 0 0 0 -0.9706 1.4339 4.8933 H 0 0 0 0 0 0 1.1670 2.2868 5.0138 H 0 0 0 0 0 0 3.5749 2.7442 5.1893 H 0 0 0 0 0 0 5.0606 2.4035 3.2313 H 0 0 0 0 0 0 4.1563 1.6083 1.1049 H 0 0 0 0 0 0 2.8818 1.5893 -0.8345 H 0 0 0 0 0 0 3.0856 -0.0609 -0.1992 H 0 0 0 0 0 0 1.7571 0.3162 -1.2878 H 0 0 0 0 0 0 -1.2455 1.9079 0.3321 H 0 0 0 0 0 0 -0.0039 3.1451 0.5646 H 0 0 0 0 0 0 -1.7119 3.5800 0.5986 H 0 0 0 0 0 0 -1.5155 4.5912 2.8433 H 0 0 0 0 0 0 -0.8915 3.6605 4.1916 H 0 0 0 0 0 0 0.2065 4.2299 2.9267 H 0 0 0 0 0 0 -1.0350 2.5801 2.3501 N 0 3 0 0 0 0 -2.0076 2.3324 2.5559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 52 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03355011 > 16_S_52_15_18_17 > -26.0351 > 5.21487e-05 > 1 > 16_S_52_15_18_17 > 16_S_52_15_18_17 > ZINC03355011-1257 $$$$ ZINC03357659 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.6357 8.2777 -1.6296 C 0 0 0 0 0 0 -2.6430 9.3048 -2.6442 C 0 0 0 0 0 0 -2.5021 8.2763 -0.3427 C 0 0 1 0 0 0 -3.1106 7.6335 0.2966 H 0 0 0 0 0 0 -1.0979 7.6046 -0.3538 C 0 0 0 0 0 0 -1.1003 6.1489 -0.5294 N 0 0 0 0 0 0 -1.5529 5.4592 -1.5814 C 0 0 0 0 0 0 -2.1267 6.0109 -2.5197 O 0 0 0 0 0 0 -1.2855 3.9850 -1.5723 C 0 0 0 0 0 0 -1.0765 3.3037 -2.7896 C 0 0 0 0 0 0 -0.8383 1.9155 -2.7990 C 0 0 0 0 0 0 -0.8147 1.1740 -1.5975 C 0 0 0 0 0 0 -1.0415 1.8591 -0.3836 C 0 0 0 0 0 0 -1.2786 3.2478 -0.3660 C 0 0 0 0 0 0 -0.5642 -0.2798 -1.6110 C 0 0 0 0 0 0 0.4326 -0.8348 -2.4457 C 0 0 0 0 0 0 0.6752 -2.2223 -2.4604 C 0 0 0 0 0 0 -0.0801 -3.0776 -1.6375 C 0 0 0 0 0 0 -1.0763 -2.5412 -0.8016 C 0 0 0 0 0 0 -1.3142 -1.1528 -0.7900 C 0 0 0 0 0 0 -2.4952 9.6345 0.3036 C 0 0 0 0 0 0 -3.4295 10.1443 1.1729 C 0 0 0 0 0 0 -3.1342 11.4700 1.6053 C 0 0 0 0 0 0 -1.9747 11.9580 1.0654 C 0 0 0 0 0 0 -1.2143 10.7955 0.0195 S 0 0 0 0 0 0 -5.0245 9.2020 -1.1994 H 0 0 0 0 0 0 -5.0603 8.1658 -2.6285 H 0 0 0 0 0 0 -4.9992 7.4415 -1.0305 H 0 0 0 0 0 0 -1.5557 9.2759 -2.7161 H 0 0 0 0 0 0 -3.0334 9.1127 -3.6447 H 0 0 0 0 0 0 -2.9423 10.3153 -2.3613 H 0 0 0 0 0 0 -0.6230 7.7808 0.6131 H 0 0 0 0 0 0 -0.4360 8.0614 -1.0908 H 0 0 0 0 0 0 -0.5944 5.6025 0.1558 H 0 0 0 0 0 0 -1.0960 3.8430 -3.7265 H 0 0 0 0 0 0 -0.6834 1.4123 -3.7430 H 0 0 0 0 0 0 -1.0276 1.3116 0.5483 H 0 0 0 0 0 0 -1.4615 3.7269 0.5844 H 0 0 0 0 0 0 1.0281 -0.1926 -3.0779 H 0 0 0 0 0 0 1.4426 -2.6306 -3.1023 H 0 0 0 0 0 0 0.1042 -4.1426 -1.6479 H 0 0 0 0 0 0 -1.6603 -3.1957 -0.1707 H 0 0 0 0 0 0 -2.0898 -0.7602 -0.1492 H 0 0 0 0 0 0 -4.3109 9.6238 1.5217 H 0 0 0 0 0 0 -3.7706 12.0121 2.2925 H 0 0 0 0 0 0 -1.5162 12.9264 1.2293 H 0 0 0 0 0 0 -3.1546 8.2916 -1.6876 N 0 3 0 0 0 0 -2.8837 7.3906 -2.0960 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 3 47 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03357659 > 3_S_47_21_5_4 > 12.5587 > 7.53993e-05 > 1 > 3_S_47_21_5_4 > 3_S_47_21_5_4 > ZINC03357659-1258 $$$$ ZINC03357668 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.7441 3.0124 2.1218 C 0 0 0 0 0 0 0.5919 3.7662 1.9389 C 0 0 0 0 0 0 -0.1429 1.6385 0.7982 C 0 0 1 0 0 0 -1.0781 1.1260 0.5633 H 0 0 0 0 0 0 0.6262 1.6864 -0.5514 C 0 0 0 0 0 0 -0.1776 2.0949 -1.7051 N 0 0 0 0 0 0 -0.7517 3.2791 -1.9342 C 0 0 0 0 0 0 -0.7897 4.1428 -1.0558 O 0 0 0 0 0 0 -1.4558 3.4604 -3.2548 C 0 0 0 0 0 0 -2.4942 4.4182 -3.3198 C 0 0 0 0 0 0 -3.1925 4.6570 -4.5169 C 0 0 0 0 0 0 -4.2285 5.6129 -4.5614 C 0 0 0 0 0 0 -4.9237 5.8438 -5.7644 C 0 0 0 0 0 0 -4.5846 5.1209 -6.9242 C 0 0 0 0 0 0 -3.5492 4.1669 -6.8833 C 0 0 0 0 0 0 -2.8503 3.9331 -5.6803 C 0 0 0 0 0 0 -1.8112 2.9847 -5.6328 C 0 0 0 0 0 0 -1.0959 2.7372 -4.4315 C 0 0 0 0 0 0 -0.0711 1.8097 -4.3666 O 0 0 0 0 0 0 0.3980 1.2207 -5.5744 C 0 0 0 0 0 0 0.5497 0.8035 1.8403 C 0 0 0 0 0 0 -0.0324 -0.0845 2.7125 C 0 0 0 0 0 0 0.9032 -0.7170 3.5822 C 0 0 0 0 0 0 2.1914 -0.3090 3.3625 C 0 0 0 0 0 0 2.2850 0.8557 2.0747 S 0 0 0 0 0 0 -1.6084 2.4674 3.0574 H 0 0 0 0 0 0 -2.0321 4.0361 2.3661 H 0 0 0 0 0 0 -2.5790 2.5634 1.5818 H 0 0 0 0 0 0 1.4805 3.7882 1.3077 H 0 0 0 0 0 0 0.2875 4.8019 2.0962 H 0 0 0 0 0 0 0.8693 3.3517 2.9094 H 0 0 0 0 0 0 0.9848 0.6821 -0.7841 H 0 0 0 0 0 0 1.5196 2.3092 -0.4883 H 0 0 0 0 0 0 -0.1745 1.4876 -2.5208 H 0 0 0 0 0 0 -2.7611 4.9837 -2.4385 H 0 0 0 0 0 0 -4.4964 6.1749 -3.6786 H 0 0 0 0 0 0 -5.7170 6.5770 -5.7990 H 0 0 0 0 0 0 -5.1181 5.2998 -7.8471 H 0 0 0 0 0 0 -3.2968 3.6206 -7.7807 H 0 0 0 0 0 0 -1.5814 2.4545 -6.5442 H 0 0 0 0 0 0 1.2604 0.5905 -5.3570 H 0 0 0 0 0 0 -0.3628 0.5864 -6.0315 H 0 0 0 0 0 0 0.7188 1.9770 -6.2926 H 0 0 0 0 0 0 -1.0883 -0.3123 2.7631 H 0 0 0 0 0 0 0.6049 -1.4441 4.3262 H 0 0 0 0 0 0 3.0917 -0.6324 3.8717 H 0 0 0 0 0 0 -0.5073 2.9957 1.3054 N 0 3 0 0 0 0 -0.7272 3.5182 0.4508 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 3 47 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03357668 > 3_S_47_21_5_4 > 13.2479 > 9.68933e-05 > 1 > 3_S_47_21_5_4 > 3_S_47_21_5_4 > ZINC03357668-1259 $$$$ ZINC03357670 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0339 0.8573 0.4841 C 0 0 0 0 0 0 -0.2815 3.2412 1.0097 C 0 0 0 0 0 0 -0.3312 1.5221 2.8565 C 0 0 2 0 0 0 -0.3743 0.4351 2.9511 H 0 0 0 0 0 0 -1.4681 2.0402 3.7807 C 0 0 0 0 0 0 -2.7422 1.3309 3.6480 N 0 0 0 0 0 0 -3.5562 1.2859 2.5898 C 0 0 0 0 0 0 -3.2019 1.7415 1.5008 O 0 0 0 0 0 0 -4.8596 0.5462 2.7531 C 0 0 0 0 0 0 -5.4627 0.0131 1.5904 C 0 0 0 0 0 0 -6.6848 -0.6798 1.6548 C 0 0 0 0 0 0 -7.2690 -1.2087 0.4851 C 0 0 0 0 0 0 -8.4922 -1.9029 0.5597 C 0 0 0 0 0 0 -9.1337 -2.0691 1.8021 C 0 0 0 0 0 0 -8.5536 -1.5404 2.9717 C 0 0 0 0 0 0 -7.3287 -0.8440 2.9010 C 0 0 0 0 0 0 -6.7453 -0.3088 4.0649 C 0 0 0 0 0 0 -5.5139 0.3961 4.0127 C 0 0 0 0 0 0 -4.9264 0.9299 5.1461 O 0 0 0 0 0 0 -5.6623 0.9300 6.3645 C 0 0 0 0 0 0 1.0385 1.9356 3.3210 C 0 0 0 0 0 0 2.1738 1.1619 3.3473 C 0 0 0 0 0 0 3.3174 1.8543 3.8417 C 0 0 0 0 0 0 3.0431 3.1488 4.1925 C 0 0 0 0 0 0 1.3699 3.5438 3.9315 S 0 0 0 0 0 0 -0.2978 -0.1561 0.7149 H 0 0 0 0 0 0 1.1239 0.8801 0.5306 H 0 0 0 0 0 0 -0.2646 1.0673 -0.5442 H 0 0 0 0 0 0 -0.6633 3.4293 0.0053 H 0 0 0 0 0 0 -0.7671 3.9567 1.6737 H 0 0 0 0 0 0 0.7893 3.4510 1.0015 H 0 0 0 0 0 0 -1.1626 1.9033 4.8195 H 0 0 0 0 0 0 -1.6315 3.1123 3.6623 H 0 0 0 0 0 0 -3.1668 0.9615 4.4950 H 0 0 0 0 0 0 -4.9839 0.1379 0.6298 H 0 0 0 0 0 0 -6.7871 -1.0860 -0.4739 H 0 0 0 0 0 0 -8.9405 -2.3075 -0.3367 H 0 0 0 0 0 0 -10.0729 -2.6010 1.8579 H 0 0 0 0 0 0 -9.0570 -1.6723 3.9186 H 0 0 0 0 0 0 -7.2705 -0.4561 4.9959 H 0 0 0 0 0 0 -5.8266 -0.0838 6.7321 H 0 0 0 0 0 0 -5.0970 1.4658 7.1270 H 0 0 0 0 0 0 -6.6228 1.4359 6.2541 H 0 0 0 0 0 0 2.2345 0.1276 3.0374 H 0 0 0 0 0 0 4.2886 1.3846 3.9275 H 0 0 0 0 0 0 3.7211 3.8896 4.6001 H 0 0 0 0 0 0 -0.5649 1.8419 1.4159 N 0 3 0 0 0 0 -1.5806 1.7457 1.3125 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 3 47 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03357670 > 3_R_47_21_5_4 > 13.2479 > 0.000108334 > 1 > 3_R_47_21_5_4 > 3_R_47_21_5_4 > ZINC03357670-1260 $$$$ ZINC03358035 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.2124 -3.4631 -8.5814 C 0 0 0 0 0 0 -0.4311 -4.4254 -7.7800 C 0 0 0 0 0 0 -1.2995 -4.0178 -6.7490 C 0 0 0 0 0 0 -1.5260 -2.6449 -6.5144 C 0 0 0 0 0 0 -0.8831 -1.6830 -7.3230 C 0 0 0 0 0 0 -0.0149 -2.0923 -8.3536 C 0 0 0 0 0 0 -2.4530 -2.2084 -5.3950 C 0 0 0 0 0 0 -1.8224 -2.3737 -3.9959 C 0 0 0 0 0 0 -2.7967 -1.9481 -2.8828 C 0 0 0 0 0 0 -2.1640 -2.0967 -1.4871 C 0 0 0 0 0 0 0.0870 -1.7560 -2.4290 C 0 0 0 0 0 0 -0.5000 -1.5949 -3.8403 C 0 0 0 0 0 0 -0.3133 -1.3281 -0.0173 C 0 0 0 0 0 0 0.6618 -0.2864 0.3191 N 0 0 0 0 0 0 0.6010 0.9697 -0.1213 C 0 0 0 0 0 0 -0.2310 1.3864 -0.9290 O 0 0 0 0 0 0 1.7404 1.7704 0.5049 C 0 0 0 0 0 0 1.2647 2.9674 1.3391 C 0 0 0 0 0 0 1.2028 4.1422 0.3527 C 0 0 0 0 0 0 2.1173 3.7753 -0.8298 C 0 0 0 0 0 0 2.6976 2.3870 -0.5245 C 0 0 0 0 0 0 2.3350 0.7074 1.2922 N 0 0 0 0 0 0 1.6852 -0.4518 1.1683 C 0 0 0 0 0 0 1.9753 -1.4985 1.7319 O 0 0 0 0 0 0 0.8739 -3.7767 -9.3767 H 0 0 0 0 0 0 -0.2625 -5.4773 -7.9628 H 0 0 0 0 0 0 -1.7932 -4.7661 -6.1460 H 0 0 0 0 0 0 -1.0526 -0.6279 -7.1638 H 0 0 0 0 0 0 0.4730 -1.3557 -8.9761 H 0 0 0 0 0 0 -3.3700 -2.7961 -5.4669 H 0 0 0 0 0 0 -2.7501 -1.1714 -5.5598 H 0 0 0 0 0 0 -1.6036 -3.4353 -3.8636 H 0 0 0 0 0 0 -3.7060 -2.5501 -2.9370 H 0 0 0 0 0 0 -3.1114 -0.9144 -3.0395 H 0 0 0 0 0 0 -1.9806 -3.1508 -1.2689 H 0 0 0 0 0 0 -2.8712 -1.7387 -0.7367 H 0 0 0 0 0 0 0.9968 -1.1584 -2.3504 H 0 0 0 0 0 0 0.3806 -2.7945 -2.2631 H 0 0 0 0 0 0 0.2330 -1.9461 -4.5693 H 0 0 0 0 0 0 -0.6603 -0.5380 -4.0618 H 0 0 0 0 0 0 0.1044 -2.3174 0.1850 H 0 0 0 0 0 0 -1.1257 -1.2056 0.7016 H 0 0 0 0 0 0 0.3031 2.8011 1.8281 H 0 0 0 0 0 0 1.9899 3.1909 2.1233 H 0 0 0 0 0 0 1.5080 5.0761 0.8276 H 0 0 0 0 0 0 0.1810 4.2846 -0.0032 H 0 0 0 0 0 0 2.9085 4.5129 -0.9739 H 0 0 0 0 0 0 1.5335 3.7492 -1.7515 H 0 0 0 0 0 0 3.6929 2.4986 -0.0912 H 0 0 0 0 0 0 2.8062 1.7878 -1.4301 H 0 0 0 0 0 0 3.1412 0.8315 1.8881 H 0 0 0 0 0 0 -0.8911 -1.3342 -1.3916 N 0 3 0 0 0 0 -1.1194 -0.3634 -1.5901 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 52 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 52 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03358035 > 43.9304 > 9.47111e-05 > 1 > ZINC03358035-1261 $$$$ ZINC03359360 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.8559 -4.4348 5.9589 C 0 0 0 0 0 0 1.8094 -3.6953 5.2378 C 0 0 0 0 0 0 1.9560 -2.3143 5.4692 C 0 0 0 0 0 0 1.1485 -1.6471 6.4224 C 0 0 0 0 0 0 0.2012 -2.4103 7.1586 C 0 0 0 0 0 0 0.0553 -3.7925 6.9201 C 0 0 0 0 0 0 -0.5982 -1.7965 8.1422 C 0 0 0 0 0 0 -0.4539 -0.4263 8.4132 C 0 0 0 0 0 0 0.4749 0.3377 7.6861 C 0 0 0 0 0 0 1.2634 -0.2501 6.6701 C 0 0 0 0 0 0 2.2134 0.6538 5.8815 C 0 0 0 0 0 0 1.9210 0.7498 4.4058 C 0 0 0 0 0 0 2.8189 0.3845 3.4861 N 0 0 0 0 0 0 2.1927 0.5310 2.2789 N 0 0 0 0 0 0 0.9703 0.9879 2.5580 C 0 0 0 0 0 0 0.7517 1.1930 3.8785 N 0 0 0 0 0 0 -0.4313 1.6998 4.5802 C 0 0 0 0 0 0 -1.5990 0.6925 4.5594 C 0 0 0 0 0 0 -2.7827 1.2060 5.3946 C 0 0 0 0 0 0 -3.2296 2.6040 4.9352 C 0 0 0 0 0 0 -2.0613 3.6040 4.9640 C 0 0 0 0 0 0 -0.8786 3.1040 4.1180 C 0 0 0 0 0 0 -0.2351 1.2650 1.2901 S 0 0 0 0 0 0 0.6775 0.6098 -0.1328 C 0 0 0 0 0 0 -0.1635 0.6853 -1.4116 C 0 0 0 0 0 0 0.8117 -0.8159 -2.4163 H 0 0 0 0 0 0 -0.0102 0.2162 -3.4015 H 0 0 0 0 0 0 0.7469 -5.4959 5.7860 H 0 0 0 0 0 0 2.4379 -4.1894 4.5111 H 0 0 0 0 0 0 2.7143 -1.7935 4.9076 H 0 0 0 0 0 0 -0.6656 -4.3697 7.4811 H 0 0 0 0 0 0 -1.3143 -2.3776 8.7055 H 0 0 0 0 0 0 -1.0573 0.0382 9.1801 H 0 0 0 0 0 0 0.5646 1.3912 7.9094 H 0 0 0 0 0 0 3.2306 0.2846 6.0192 H 0 0 0 0 0 0 2.2098 1.6623 6.2953 H 0 0 0 0 0 0 -0.1493 1.8365 5.6199 H 0 0 0 0 0 0 -1.9324 0.5118 3.5378 H 0 0 0 0 0 0 -1.2709 -0.2713 4.9526 H 0 0 0 0 0 0 -2.4983 1.2397 6.4476 H 0 0 0 0 0 0 -3.6168 0.5064 5.3274 H 0 0 0 0 0 0 -4.0396 2.9617 5.5728 H 0 0 0 0 0 0 -3.6387 2.5453 3.9256 H 0 0 0 0 0 0 -1.7385 3.7587 5.9947 H 0 0 0 0 0 0 -2.3957 4.5763 4.5998 H 0 0 0 0 0 0 -0.0491 3.8081 4.1966 H 0 0 0 0 0 0 -1.1846 3.1023 3.0740 H 0 0 0 0 0 0 0.9564 -0.4234 0.0832 H 0 0 0 0 0 0 1.5999 1.1829 -0.2455 H 0 0 0 0 0 0 -1.0896 0.1220 -1.2821 H 0 0 0 0 0 0 -0.4482 1.7205 -1.6097 H 0 0 0 0 0 0 0.5696 0.1524 -2.5761 N 0 3 0 0 0 0 1.4151 0.6862 -2.7239 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 52 1 0 0 0 27 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03359360 > 30.6854 > 8.2821e-05 > 1 > ZINC03359360-1262 $$$$ ZINC03362712 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -5.3853 3.9958 -2.5433 C 0 0 0 0 0 0 -4.8252 4.2622 -1.1376 C 0 0 0 0 0 0 -5.1446 5.6894 -0.6622 C 0 0 0 0 0 0 -5.2426 3.2394 -0.1644 N 0 0 0 0 0 0 -6.5504 3.1482 0.1693 C 0 0 0 0 0 0 -7.4419 2.3839 -0.6137 C 0 0 0 0 0 0 -8.8013 2.2897 -0.2572 C 0 0 0 0 0 0 -9.2775 2.9569 0.8878 C 0 0 0 0 0 0 -8.3919 3.7168 1.6762 C 0 0 0 0 0 0 -7.0327 3.8100 1.3186 C 0 0 0 0 0 0 -4.2780 2.5089 0.4368 C 0 0 0 0 0 0 -4.3352 1.1008 0.4006 C 0 0 0 0 0 0 -3.3397 0.3253 1.0241 C 0 0 0 0 0 0 -2.2599 0.9518 1.6923 C 0 0 0 0 0 0 -2.2110 2.3613 1.7384 C 0 0 0 0 0 0 -3.2084 3.1330 1.1129 C 0 0 0 0 0 0 -1.2259 0.2430 2.3647 N 0 0 0 0 0 0 -0.8459 -1.0363 2.2075 C 0 0 0 0 0 0 -1.3407 -1.8389 1.4173 O 0 0 0 0 0 0 0.3061 -1.5435 3.0678 C 0 0 0 0 0 0 0.7176 -3.9170 3.6831 C 0 0 0 0 0 0 1.2816 -5.2916 3.2730 C 0 0 0 0 0 0 2.8138 -5.3706 3.3920 C 0 0 0 0 0 0 3.5787 -4.5894 2.3144 C 0 0 0 0 0 0 3.1804 -3.1085 2.1966 C 0 0 0 0 0 0 1.7753 -2.9162 1.5940 C 0 0 0 0 0 0 -6.4682 4.1157 -2.5788 H 0 0 0 0 0 0 -4.9604 4.6901 -3.2685 H 0 0 0 0 0 0 -5.1451 2.9864 -2.8780 H 0 0 0 0 0 0 -3.7402 4.2048 -1.2410 H 0 0 0 0 0 0 -4.7194 5.8868 0.3215 H 0 0 0 0 0 0 -4.7353 6.4295 -1.3501 H 0 0 0 0 0 0 -6.2196 5.8626 -0.6017 H 0 0 0 0 0 0 -7.0835 1.8696 -1.4928 H 0 0 0 0 0 0 -9.4787 1.7072 -0.8644 H 0 0 0 0 0 0 -10.3212 2.8874 1.1602 H 0 0 0 0 0 0 -8.7548 4.2307 2.5542 H 0 0 0 0 0 0 -6.3584 4.3955 1.9255 H 0 0 0 0 0 0 -5.1518 0.6088 -0.1073 H 0 0 0 0 0 0 -3.4424 -0.7476 0.9790 H 0 0 0 0 0 0 -1.4100 2.8746 2.2493 H 0 0 0 0 0 0 -3.1559 4.2105 1.1619 H 0 0 0 0 0 0 -0.6942 0.8055 3.0120 H 0 0 0 0 0 0 1.1573 -0.8616 3.0282 H 0 0 0 0 0 0 -0.0424 -1.5664 4.1019 H 0 0 0 0 0 0 1.2866 -3.5288 4.5301 H 0 0 0 0 0 0 -0.3036 -4.0500 4.0453 H 0 0 0 0 0 0 0.9391 -5.5980 2.2833 H 0 0 0 0 0 0 0.8712 -6.0350 3.9593 H 0 0 0 0 0 0 3.1175 -6.4178 3.3325 H 0 0 0 0 0 0 3.1292 -5.0383 4.3827 H 0 0 0 0 0 0 3.4608 -5.0840 1.3483 H 0 0 0 0 0 0 4.6456 -4.6517 2.5384 H 0 0 0 0 0 0 3.8998 -2.6365 1.5246 H 0 0 0 0 0 0 3.2906 -2.5888 3.1496 H 0 0 0 0 0 0 1.5767 -3.6994 0.8604 H 0 0 0 0 0 0 1.7492 -1.9898 1.0170 H 0 0 0 0 0 0 0.6700 -2.9038 2.5933 N 0 3 0 0 0 0 -0.1601 -3.1118 2.0365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03362712 > 18.8888 > 0.000125767 > 1 > ZINC03362712-1263 $$$$ ZINC03363673 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.7562 -0.0017 -6.2049 C 0 0 0 0 0 0 -0.5557 -0.3665 -5.3431 C 0 0 0 0 0 0 0.4909 -1.1059 -5.9365 C 0 0 0 0 0 0 1.6258 -1.4702 -5.1899 C 0 0 0 0 0 0 1.7288 -1.0922 -3.8404 C 0 0 0 0 0 0 0.6919 -0.3558 -3.2382 C 0 0 0 0 0 0 -0.4622 0.0067 -3.9733 C 0 0 0 0 0 0 -1.5350 0.8040 -3.2876 C 0 0 0 0 0 0 -2.0454 1.8024 -3.7909 O 0 0 0 0 0 0 -1.9044 0.3394 -2.0869 N 0 0 0 0 0 0 -2.8872 0.9911 -1.2226 C 0 0 0 0 0 0 -2.2439 1.6791 0.0125 C 0 0 1 0 0 0 -1.9363 0.8788 0.6887 H 0 0 0 0 0 0 -0.9912 2.4882 -0.3193 C 0 0 0 0 0 0 0.2247 2.2104 0.3423 C 0 0 0 0 0 0 1.3793 2.9586 0.0474 C 0 0 0 0 0 0 1.3490 3.9883 -0.9118 C 0 0 0 0 0 0 0.1294 4.2681 -1.5739 C 0 0 0 0 0 0 -1.0308 3.5282 -1.2752 C 0 0 0 0 0 0 2.5285 4.6595 -1.1390 O 0 0 0 0 0 0 2.5676 5.6146 -2.1902 C 0 0 0 0 0 0 -4.4860 1.8801 1.1484 C 0 0 0 0 0 0 -5.0548 2.7651 2.2539 C 0 0 0 0 0 0 -3.8122 3.2380 3.0055 C 0 0 0 0 0 0 -2.6770 3.2014 1.9708 C 0 0 0 0 0 0 -1.7819 1.0738 -6.3840 H 0 0 0 0 0 0 -1.7170 -0.4977 -7.1752 H 0 0 0 0 0 0 -2.6887 -0.2956 -5.7231 H 0 0 0 0 0 0 0.4327 -1.3969 -6.9760 H 0 0 0 0 0 0 2.4221 -2.0317 -5.6579 H 0 0 0 0 0 0 2.6094 -1.3589 -3.2734 H 0 0 0 0 0 0 0.8035 -0.0508 -2.2080 H 0 0 0 0 0 0 -1.4598 -0.5188 -1.7939 H 0 0 0 0 0 0 -3.6039 0.2307 -0.9106 H 0 0 0 0 0 0 -3.4650 1.7203 -1.7946 H 0 0 0 0 0 0 0.2966 1.4206 1.0768 H 0 0 0 0 0 0 2.3098 2.7394 0.5529 H 0 0 0 0 0 0 0.0632 5.0414 -2.3252 H 0 0 0 0 0 0 -1.9358 3.7529 -1.8223 H 0 0 0 0 0 0 3.5789 6.0121 -2.2776 H 0 0 0 0 0 0 2.3072 5.1646 -3.1493 H 0 0 0 0 0 0 1.9006 6.4543 -1.9912 H 0 0 0 0 0 0 -5.1777 1.7799 0.3099 H 0 0 0 0 0 0 -4.2892 0.8819 1.5455 H 0 0 0 0 0 0 -5.7635 2.2395 2.8969 H 0 0 0 0 0 0 -5.5772 3.6208 1.8213 H 0 0 0 0 0 0 -3.5895 2.5507 3.8242 H 0 0 0 0 0 0 -3.9466 4.2281 3.4455 H 0 0 0 0 0 0 -1.8214 2.6662 2.3875 H 0 0 0 0 0 0 -2.3357 4.2064 1.7149 H 0 0 0 0 0 0 -3.2147 2.5301 0.7570 N 0 3 0 0 0 0 -3.4589 3.2814 0.1259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 51 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03363673 > 12_R_51_11_14_13 > 50.4943 > 6.68344e-05 > 1 > 12_R_51_11_14_13 > 12_R_51_11_14_13 > ZINC03363673-1264 $$$$ ZINC03363676 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.8269 0.7556 0.5486 C 0 0 0 0 0 0 0.5319 1.3939 0.2892 C 0 0 0 0 0 0 1.6461 0.8473 0.9636 C 0 0 0 0 0 0 2.9421 1.3416 0.7333 C 0 0 0 0 0 0 3.1410 2.3856 -0.1852 C 0 0 0 0 0 0 2.0393 2.9438 -0.8588 C 0 0 0 0 0 0 0.7270 2.4770 -0.6184 C 0 0 0 0 0 0 -0.3981 3.1367 -1.3613 C 0 0 0 0 0 0 -0.3049 3.4457 -2.5489 O 0 0 0 0 0 0 -1.4617 3.4846 -0.6314 N 0 0 0 0 0 0 -2.7118 4.0810 -1.1101 C 0 0 0 0 0 0 -2.5683 5.5116 -1.7042 C 0 0 2 0 0 0 -1.9253 6.0552 -1.0086 H 0 0 0 0 0 0 -3.8964 6.2698 -1.7443 C 0 0 0 0 0 0 -3.9331 7.6396 -1.4007 C 0 0 0 0 0 0 -5.1447 8.3571 -1.4353 C 0 0 0 0 0 0 -6.3484 7.7140 -1.8114 C 0 0 0 0 0 0 -6.3103 6.3472 -2.1438 C 0 0 0 0 0 0 -5.1023 5.6264 -2.1082 C 0 0 0 0 0 0 -7.5750 8.3343 -1.8767 O 0 0 0 0 0 0 -7.6601 9.7038 -1.5082 C 0 0 0 0 0 0 -2.6361 5.1069 -4.2287 C 0 0 0 0 0 0 -1.7298 5.5080 -5.3888 C 0 0 0 0 0 0 -1.0969 6.8154 -4.9075 C 0 0 0 0 0 0 -1.1031 6.7269 -3.3725 C 0 0 0 0 0 0 -1.3937 0.6323 -0.3747 H 0 0 0 0 0 0 -0.7119 -0.2392 0.9819 H 0 0 0 0 0 0 -1.4100 1.3513 1.2506 H 0 0 0 0 0 0 1.5186 0.0280 1.6577 H 0 0 0 0 0 0 3.7864 0.9083 1.2512 H 0 0 0 0 0 0 4.1395 2.7545 -0.3736 H 0 0 0 0 0 0 2.2108 3.7438 -1.5649 H 0 0 0 0 0 0 -1.4073 3.2255 0.3458 H 0 0 0 0 0 0 -3.1916 3.4000 -1.8149 H 0 0 0 0 0 0 -3.3711 4.1261 -0.2413 H 0 0 0 0 0 0 -3.0366 8.1619 -1.0977 H 0 0 0 0 0 0 -5.1296 9.4028 -1.1648 H 0 0 0 0 0 0 -7.2283 5.8500 -2.4260 H 0 0 0 0 0 0 -5.1285 4.5789 -2.3706 H 0 0 0 0 0 0 -8.6942 10.0367 -1.5983 H 0 0 0 0 0 0 -7.3541 9.8588 -0.4727 H 0 0 0 0 0 0 -7.0545 10.3318 -2.1629 H 0 0 0 0 0 0 -2.8667 4.0405 -4.2313 H 0 0 0 0 0 0 -3.5715 5.6609 -4.3140 H 0 0 0 0 0 0 -2.2692 5.6192 -6.3311 H 0 0 0 0 0 0 -0.9566 4.7513 -5.5378 H 0 0 0 0 0 0 -1.7048 7.6625 -5.2314 H 0 0 0 0 0 0 -0.0950 6.9619 -5.3151 H 0 0 0 0 0 0 -1.5526 7.6273 -2.9524 H 0 0 0 0 0 0 -0.0914 6.6437 -2.9717 H 0 0 0 0 0 0 -1.8751 5.5108 -3.0261 N 0 3 0 0 0 0 -1.1684 4.7745 -2.9308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 51 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03363676 > 12_S_51_11_14_13 > 43.7537 > 8.63981e-05 > 1 > 12_S_51_11_14_13 > 12_S_51_11_14_13 > ZINC03363676-1265 $$$$ ZINC03371116 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.6417 7.3066 2.2654 C 0 0 0 0 0 0 -3.0182 6.9902 1.6263 C 0 0 0 0 0 0 -3.6421 6.7506 3.0151 C 0 0 0 0 0 0 -5.0827 7.2178 3.0552 C 0 0 0 0 0 0 -5.3827 8.5592 3.3613 C 0 0 0 0 0 0 -6.7191 8.9971 3.3759 C 0 0 0 0 0 0 -7.7761 8.0996 3.0859 C 0 0 0 0 0 0 -7.4796 6.7499 2.7866 C 0 0 0 0 0 0 -6.1301 6.3168 2.7727 C 0 0 0 0 0 0 -8.5479 5.9225 2.5118 O 0 0 0 0 0 0 -8.3193 4.5279 2.3833 C 0 0 0 0 0 0 -9.1061 8.4635 3.0770 O 0 0 0 0 0 0 -9.4512 9.7948 3.4294 C 0 0 0 0 0 0 -1.2199 6.2711 0.0964 C 0 0 0 0 0 0 -0.0144 5.3406 -0.0017 C 0 0 0 0 0 0 -0.1576 3.9285 0.1066 C 0 0 0 0 0 0 -1.4174 3.3060 0.3051 C 0 0 0 0 0 0 -1.5185 1.9060 0.4159 C 0 0 0 0 0 0 -0.3670 1.1050 0.3300 C 0 0 0 0 0 0 0.8885 1.7042 0.1296 C 0 0 0 0 0 0 0.9975 3.1052 0.0175 C 0 0 0 0 0 0 2.2673 3.6782 -0.1848 C 0 0 0 0 0 0 2.4058 5.0713 -0.2911 C 0 0 0 0 0 0 1.2733 5.8990 -0.1941 C 0 0 0 0 0 0 1.4323 7.2529 -0.2603 O 0 0 0 0 0 0 -0.5441 8.3025 1.8295 H 0 0 0 0 0 0 -0.9211 7.4234 3.3119 H 0 0 0 0 0 0 0.3466 6.8459 2.2639 H 0 0 0 0 0 0 -3.0497 8.0514 1.3705 H 0 0 0 0 0 0 -3.6515 6.4845 0.8948 H 0 0 0 0 0 0 -3.6073 5.6919 3.2779 H 0 0 0 0 0 0 -3.0981 7.2795 3.7982 H 0 0 0 0 0 0 -4.5983 9.2668 3.5890 H 0 0 0 0 0 0 -6.9123 10.0321 3.6136 H 0 0 0 0 0 0 -5.8887 5.2910 2.5427 H 0 0 0 0 0 0 -7.7103 4.3035 1.5070 H 0 0 0 0 0 0 -7.8427 4.1166 3.2741 H 0 0 0 0 0 0 -9.2753 4.0193 2.2575 H 0 0 0 0 0 0 -10.5352 9.9045 3.3965 H 0 0 0 0 0 0 -9.1272 10.0368 4.4425 H 0 0 0 0 0 0 -9.0266 10.5157 2.7298 H 0 0 0 0 0 0 -1.0238 7.2320 -0.3822 H 0 0 0 0 0 0 -2.0291 5.8404 -0.4936 H 0 0 0 0 0 0 -2.3381 3.8625 0.3644 H 0 0 0 0 0 0 -2.4825 1.4373 0.5587 H 0 0 0 0 0 0 -0.4454 0.0294 0.4103 H 0 0 0 0 0 0 1.7674 1.0783 0.0592 H 0 0 0 0 0 0 3.1443 3.0500 -0.2574 H 0 0 0 0 0 0 3.3920 5.4889 -0.4386 H 0 0 0 0 0 0 2.3017 7.5159 -0.5394 H 0 0 0 0 0 0 -1.6245 6.4828 1.5119 N 0 3 1 0 0 0 -1.6086 5.5598 1.9242 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 51 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 51 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03371116 > 51_S_14_2_1_52 > 34.2614 > 8.01053e-05 > 1 > 51_S_14_2_1_52 > 51_S_14_2_1_52 > ZINC03371116-1266 $$$$ ZINC03373848 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.3542 -4.2180 -3.4326 C 0 0 0 0 0 0 -1.3199 -3.8389 -1.9649 C 0 0 0 0 0 0 -1.3295 -2.4823 -1.5818 C 0 0 0 0 0 0 -1.3028 -2.1324 -0.2155 C 0 0 0 0 0 0 -1.2680 -3.1536 0.7582 C 0 0 0 0 0 0 -1.2588 -4.5120 0.3920 C 0 0 0 0 0 0 -1.2829 -4.8501 -0.9823 C 0 0 0 0 0 0 -1.2195 -5.4224 1.4264 O 0 0 0 0 0 0 -1.2606 -6.8052 1.0990 C 0 0 0 0 0 0 -1.2236 -2.8506 2.0848 O 0 0 0 0 0 0 -1.3311 -0.6695 0.1964 C 0 0 0 0 0 0 -0.0354 1.4225 0.2377 C 0 0 0 0 0 0 1.3646 2.0487 0.1317 C 0 0 0 0 0 0 2.2964 1.5367 1.2473 C 0 0 0 0 0 0 2.3237 -0.0003 1.2109 C 0 0 0 0 0 0 0.9073 -0.5994 1.2868 C 0 0 0 0 0 0 3.7181 2.1318 1.1633 C 0 0 0 0 0 0 3.7264 3.6486 1.2126 C 0 0 0 0 0 0 3.9780 4.3986 0.0435 C 0 0 0 0 0 0 3.9737 5.8061 0.0920 C 0 0 0 0 0 0 3.7205 6.4690 1.3081 C 0 0 0 0 0 0 3.4742 5.7242 2.4772 C 0 0 0 0 0 0 3.4780 4.3167 2.4304 C 0 0 0 0 0 0 -0.3491 -4.4428 -3.7908 H 0 0 0 0 0 0 -1.9757 -5.1009 -3.5892 H 0 0 0 0 0 0 -1.7637 -3.4129 -4.0437 H 0 0 0 0 0 0 -1.3722 -1.7178 -2.3451 H 0 0 0 0 0 0 -1.2761 -5.8811 -1.3041 H 0 0 0 0 0 0 -1.2478 -7.3942 2.0162 H 0 0 0 0 0 0 -2.1725 -7.0609 0.5573 H 0 0 0 0 0 0 -0.3939 -7.1013 0.5065 H 0 0 0 0 0 0 -1.2872 -3.6686 2.5708 H 0 0 0 0 0 0 -1.8132 -0.5507 1.1687 H 0 0 0 0 0 0 -1.9676 -0.1418 -0.5159 H 0 0 0 0 0 0 -0.6505 1.7868 -0.5871 H 0 0 0 0 0 0 -0.5201 1.7538 1.1586 H 0 0 0 0 0 0 1.8011 1.8385 -0.8463 H 0 0 0 0 0 0 1.2692 3.1348 0.1901 H 0 0 0 0 0 0 1.8733 1.8433 2.2062 H 0 0 0 0 0 0 2.9215 -0.3793 2.0422 H 0 0 0 0 0 0 2.8229 -0.3430 0.3027 H 0 0 0 0 0 0 0.4640 -0.3975 2.2641 H 0 0 0 0 0 0 0.9960 -1.6826 1.2028 H 0 0 0 0 0 0 4.3296 1.7634 1.9889 H 0 0 0 0 0 0 4.2177 1.8003 0.2516 H 0 0 0 0 0 0 4.1802 3.9037 -0.8954 H 0 0 0 0 0 0 4.1718 6.3801 -0.8021 H 0 0 0 0 0 0 3.7236 7.5493 1.3459 H 0 0 0 0 0 0 3.2893 6.2351 3.4116 H 0 0 0 0 0 0 3.2952 3.7564 3.3360 H 0 0 0 0 0 0 0.0256 -0.0631 0.2115 N 0 3 0 0 0 0 0.4511 -0.3275 -0.6652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03373848 > 25.9564 > 9.07068e-05 > 1 > ZINC03373848-1267 $$$$ ZINC03378275 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.4005 9.1431 3.3170 C 0 0 0 0 0 0 -6.6276 8.8506 4.6094 C 0 0 0 0 0 0 -6.5073 7.3580 4.8879 C 0 0 0 0 0 0 -7.4395 6.7650 5.7658 C 0 0 0 0 0 0 -7.3728 5.3919 6.0606 C 0 0 0 0 0 0 -6.3737 4.5981 5.4722 C 0 0 0 0 0 0 -5.4414 5.1766 4.5915 C 0 0 0 0 0 0 -5.4911 6.5621 4.2969 C 0 0 0 0 0 0 -4.5926 7.1848 3.3852 N 0 0 0 0 0 0 -3.3635 6.7905 3.0144 C 0 0 0 0 0 0 -2.7739 5.7984 3.4370 O 0 0 0 0 0 0 -2.6230 7.6517 1.9987 C 0 0 0 0 0 0 -0.1919 7.7962 1.5391 C 0 0 0 0 0 0 -1.6068 6.1211 0.3375 C 0 0 0 0 0 0 -0.4234 5.2073 0.0201 C 0 0 0 0 0 0 -0.2792 3.9268 0.6257 C 0 0 0 0 0 0 -1.2171 3.4158 1.5590 C 0 0 0 0 0 0 -1.0349 2.1490 2.1449 C 0 0 0 0 0 0 0.0831 1.3677 1.8075 C 0 0 0 0 0 0 1.0203 1.8541 0.8800 C 0 0 0 0 0 0 0.8449 3.1231 0.2912 C 0 0 0 0 0 0 1.8002 3.5826 -0.6346 C 0 0 0 0 0 0 1.6561 4.8448 -1.2311 C 0 0 0 0 0 0 0.5548 5.6547 -0.9025 C 0 0 0 0 0 0 0.4536 6.8947 -1.4643 O 0 0 0 0 0 0 -8.4136 8.7420 3.3731 H 0 0 0 0 0 0 -7.4835 10.2171 3.1470 H 0 0 0 0 0 0 -6.9201 8.7013 2.4448 H 0 0 0 0 0 0 -7.1392 9.3275 5.4473 H 0 0 0 0 0 0 -5.6391 9.3090 4.5808 H 0 0 0 0 0 0 -8.2170 7.3622 6.2211 H 0 0 0 0 0 0 -8.0910 4.9470 6.7352 H 0 0 0 0 0 0 -6.3262 3.5414 5.6933 H 0 0 0 0 0 0 -4.7036 4.5259 4.1481 H 0 0 0 0 0 0 -4.9275 8.0670 3.0286 H 0 0 0 0 0 0 -2.3742 8.5927 2.4920 H 0 0 0 0 0 0 -3.2657 7.8941 1.1504 H 0 0 0 0 0 0 -0.2495 8.5242 0.7285 H 0 0 0 0 0 0 -0.0767 8.3392 2.4781 H 0 0 0 0 0 0 0.7190 7.2117 1.4069 H 0 0 0 0 0 0 -1.8058 6.7873 -0.5030 H 0 0 0 0 0 0 -2.5128 5.5212 0.4233 H 0 0 0 0 0 0 -2.1008 3.9560 1.8538 H 0 0 0 0 0 0 -1.7576 1.7703 2.8546 H 0 0 0 0 0 0 0.2204 0.3935 2.2560 H 0 0 0 0 0 0 1.8749 1.2435 0.6237 H 0 0 0 0 0 0 2.6517 2.9675 -0.8905 H 0 0 0 0 0 0 2.4066 5.1793 -1.9336 H 0 0 0 0 0 0 1.0693 7.0320 -2.1753 H 0 0 0 0 0 0 -1.3972 6.9304 1.5677 N 0 3 2 0 0 0 -1.2730 6.2533 2.3186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 50 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 50 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03378275 > 50_R_12_14_13_51 > -9.48429 > 0.00011515 > 1 > 50_R_12_14_13_51 > 50_R_12_14_13_51 > ZINC03378275-1268 $$$$ ZINC03384654 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.1804 -0.0905 3.2629 C 0 0 0 0 0 0 -0.7282 0.3571 3.3193 C 0 0 0 0 0 0 -0.0810 0.3735 4.5730 C 0 0 0 0 0 0 1.2616 0.7782 4.6811 C 0 0 0 0 0 0 1.9754 1.1657 3.5270 C 0 0 0 0 0 0 1.3298 1.1538 2.2748 C 0 0 0 0 0 0 -0.0194 0.7533 2.1541 C 0 0 0 0 0 0 -0.6648 0.7565 0.7657 C 0 0 0 0 0 0 0.0286 -0.2386 -0.1774 C 0 0 0 0 0 0 -0.7040 2.1710 0.1668 C 0 0 0 0 0 0 3.4287 1.5966 3.6288 C 0 0 0 0 0 0 2.9810 3.9456 4.3058 C 0 0 0 0 0 0 3.0343 4.9178 5.4945 C 0 0 0 0 0 0 4.3795 5.0240 6.0654 N 0 0 0 0 0 0 5.0478 3.7512 6.3446 C 0 0 0 0 0 0 4.9828 2.7867 5.1484 C 0 0 0 0 0 0 4.8418 6.1904 6.5913 C 0 0 0 0 0 0 6.2104 6.5216 6.4560 C 0 0 0 0 0 0 6.7187 7.7232 6.9867 C 0 0 0 0 0 0 5.8643 8.6123 7.6637 C 0 0 0 0 0 0 4.5011 8.2960 7.8085 C 0 0 0 0 0 0 3.9891 7.0962 7.2793 C 0 0 0 0 0 0 2.6747 6.8150 7.4581 F 0 0 0 0 0 0 1.8644 0.8249 5.9077 O 0 0 0 0 0 0 -2.2877 -0.9652 2.6202 H 0 0 0 0 0 0 -2.5591 -0.3611 4.2490 H 0 0 0 0 0 0 -2.8144 0.7079 2.8759 H 0 0 0 0 0 0 -0.6317 0.0775 5.4548 H 0 0 0 0 0 0 1.8713 1.4459 1.3865 H 0 0 0 0 0 0 -1.7010 0.4315 0.8375 H 0 0 0 0 0 0 0.0065 -1.2473 0.2369 H 0 0 0 0 0 0 1.0706 0.0238 -0.3588 H 0 0 0 0 0 0 -0.4727 -0.2743 -1.1453 H 0 0 0 0 0 0 -1.2186 2.1728 -0.7948 H 0 0 0 0 0 0 -1.2405 2.8570 0.8232 H 0 0 0 0 0 0 0.2941 2.5763 0.0029 H 0 0 0 0 0 0 4.0070 0.7102 3.8947 H 0 0 0 0 0 0 3.8065 1.9478 2.6672 H 0 0 0 0 0 0 3.5111 4.3749 3.4539 H 0 0 0 0 0 0 1.9421 3.8179 3.9972 H 0 0 0 0 0 0 2.3441 4.5940 6.2763 H 0 0 0 0 0 0 2.6858 5.8984 5.1631 H 0 0 0 0 0 0 4.5623 3.2993 7.2118 H 0 0 0 0 0 0 6.0882 3.9000 6.6374 H 0 0 0 0 0 0 5.3826 1.8163 5.4473 H 0 0 0 0 0 0 5.6152 3.1560 4.3390 H 0 0 0 0 0 0 6.8870 5.8681 5.9269 H 0 0 0 0 0 0 7.7659 7.9663 6.8716 H 0 0 0 0 0 0 6.2527 9.5350 8.0723 H 0 0 0 0 0 0 3.8414 8.9724 8.3321 H 0 0 0 0 0 0 1.3392 0.3922 6.5739 H 0 0 0 0 0 0 3.5902 2.6414 4.6643 N 0 3 0 0 0 0 3.0473 2.2756 5.4430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03384654 > 31.8658 > 9.80152e-05 > 1 > ZINC03384654-1269 $$$$ ZINC03386155 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.4858 0.9550 0.0142 C 0 0 0 0 0 0 -0.9108 1.2355 1.3408 O 0 0 0 0 0 0 -0.0190 1.0223 2.3684 C 0 0 0 0 0 0 1.2995 0.5368 2.1947 C 0 0 0 0 0 0 2.1401 0.3563 3.3091 C 0 0 0 0 0 0 1.6782 0.6513 4.6053 C 0 0 0 0 0 0 0.3587 1.1251 4.7962 C 0 0 0 0 0 0 -0.4709 1.3146 3.6705 C 0 0 0 0 0 0 -0.1813 1.4647 6.0666 N 0 0 0 0 0 0 0.1951 1.0361 7.2846 C 0 0 0 0 0 0 1.1227 0.2591 7.5079 O 0 0 0 0 0 0 -0.5761 1.5521 8.5074 C 0 0 1 0 0 0 -0.2904 2.5961 8.6449 H 0 0 0 0 0 0 -2.0423 1.4107 8.2428 C 0 0 0 0 0 0 -2.6425 0.1779 7.8736 C 0 0 0 0 0 0 -4.0288 0.0753 7.6537 C 0 0 0 0 0 0 -4.8509 1.2041 7.8055 C 0 0 0 0 0 0 -4.2814 2.4336 8.1761 C 0 0 0 0 0 0 -2.8942 2.5311 8.3927 C 0 0 0 0 0 0 -0.5431 1.3148 11.0066 C 0 0 0 0 0 0 0.2278 2.5873 11.3805 C 0 0 0 0 0 0 0.1370 2.6671 12.9096 C 0 0 0 0 0 0 -0.1891 1.2476 13.4011 C 0 0 0 0 0 0 -0.2135 0.3571 12.1545 C 0 0 0 0 0 0 -0.2257 -0.0974 -0.1075 H 0 0 0 0 0 0 0.3662 1.5735 -0.2713 H 0 0 0 0 0 0 -1.2983 1.1749 -0.6784 H 0 0 0 0 0 0 1.6916 0.2994 1.2171 H 0 0 0 0 0 0 3.1476 -0.0076 3.1665 H 0 0 0 0 0 0 2.3602 0.5128 5.4306 H 0 0 0 0 0 0 -1.4795 1.6841 3.7865 H 0 0 0 0 0 0 -1.0208 2.0269 6.0314 H 0 0 0 0 0 0 -2.0474 -0.7146 7.7324 H 0 0 0 0 0 0 -4.4669 -0.8699 7.3614 H 0 0 0 0 0 0 -5.9164 1.1281 7.6339 H 0 0 0 0 0 0 -4.9140 3.3037 8.2909 H 0 0 0 0 0 0 -2.4928 3.4949 8.6761 H 0 0 0 0 0 0 -1.6156 1.5221 11.0289 H 0 0 0 0 0 0 1.2776 2.5027 11.0929 H 0 0 0 0 0 0 -0.1726 3.4849 10.9061 H 0 0 0 0 0 0 -0.6546 3.3549 13.2132 H 0 0 0 0 0 0 1.0657 3.0423 13.3438 H 0 0 0 0 0 0 -1.1661 1.2431 13.8886 H 0 0 0 0 0 0 0.5341 0.8927 14.1379 H 0 0 0 0 0 0 -0.9320 -0.4591 12.2502 H 0 0 0 0 0 0 0.7747 -0.0870 12.0187 H 0 0 0 0 0 0 -0.1732 0.7607 9.6866 N 0 3 0 0 0 0 0.8287 0.6374 9.5975 H 0 0 0 0 0 0 -0.5840 -0.1525 9.5650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 47 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03386155 > 12_R_47_10_14_13 > 27.1947 > 7.15225e-05 > 1 > 12_R_47_10_14_13 > 12_R_47_10_14_13 > ZINC03386155-1270 $$$$ ZINC03387559 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.8904 3.1506 0.1427 C 0 0 0 0 0 0 -0.0006 1.9321 -0.1121 C 0 0 0 0 0 0 -0.8206 0.7721 -0.0929 O 0 0 0 0 0 0 -0.2223 -0.4592 -0.2881 C 0 0 0 0 0 0 1.1660 -0.6267 -0.5262 C 0 0 0 0 0 0 1.7123 -1.9105 -0.7160 C 0 0 0 0 0 0 0.8825 -3.0446 -0.6711 C 0 0 0 0 0 0 -0.4957 -2.8935 -0.4364 C 0 0 0 0 0 0 -1.0485 -1.6117 -0.2463 C 0 0 0 0 0 0 -2.3753 -1.5087 -0.0239 N 0 0 0 0 0 0 -2.8921 -1.3616 1.3310 C 0 0 0 0 0 0 -3.4893 0.0380 1.5505 C 0 0 0 0 0 0 -3.8929 0.2481 -0.8846 C 0 0 0 0 0 0 -3.2848 -1.1482 -1.1041 C 0 0 0 0 0 0 -5.1366 1.6865 0.7068 C 0 0 0 0 0 0 -6.1109 1.7733 1.7921 N 0 0 0 0 0 0 -6.4563 2.9102 2.5190 C 0 0 0 0 0 0 -5.9521 4.2227 2.4889 C 0 0 0 0 0 0 -6.5375 5.1552 3.3762 C 0 0 0 0 0 0 -7.5863 4.7673 4.2491 C 0 0 0 0 0 0 -8.0725 3.4390 4.2515 C 0 0 0 0 0 0 -7.4790 2.5264 3.3642 C 0 0 0 0 0 0 -7.7642 1.2072 3.1648 O 0 0 0 0 0 0 -6.9414 0.7277 2.1902 C 0 0 0 0 0 0 -6.9072 -0.4191 1.7477 O 0 0 0 0 0 0 -1.6559 3.2462 -0.6270 H 0 0 0 0 0 0 -1.3826 3.0821 1.1125 H 0 0 0 0 0 0 -0.2979 4.0663 0.1360 H 0 0 0 0 0 0 0.7672 1.8714 0.6611 H 0 0 0 0 0 0 0.4940 2.0351 -1.0795 H 0 0 0 0 0 0 1.8420 0.2132 -0.5695 H 0 0 0 0 0 0 2.7722 -2.0258 -0.8966 H 0 0 0 0 0 0 1.3025 -4.0299 -0.8167 H 0 0 0 0 0 0 -1.1276 -3.7692 -0.4034 H 0 0 0 0 0 0 -3.6485 -2.1298 1.5019 H 0 0 0 0 0 0 -2.0991 -1.5477 2.0587 H 0 0 0 0 0 0 -2.6942 0.7836 1.5772 H 0 0 0 0 0 0 -3.9733 0.0702 2.5276 H 0 0 0 0 0 0 -3.1336 1.0153 -1.0398 H 0 0 0 0 0 0 -4.6658 0.4207 -1.6351 H 0 0 0 0 0 0 -2.7620 -1.1814 -2.0627 H 0 0 0 0 0 0 -4.0717 -1.9024 -1.1608 H 0 0 0 0 0 0 -4.3738 2.4559 0.8382 H 0 0 0 0 0 0 -5.6824 1.9605 -0.1979 H 0 0 0 0 0 0 -5.1557 4.5250 1.8250 H 0 0 0 0 0 0 -6.1852 6.1778 3.3913 H 0 0 0 0 0 0 -8.0220 5.4959 4.9193 H 0 0 0 0 0 0 -8.8742 3.1380 4.9113 H 0 0 0 0 0 0 -4.4645 0.3793 0.4810 N 0 3 0 0 0 0 -5.1858 -0.3320 0.5435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 49 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 49 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03387559 > 53.131 > 0.00011468 > 1 > ZINC03387559-1271 $$$$ ZINC03398580 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.8885 -10.6085 2.5746 C 0 0 0 0 0 0 1.2058 -9.2514 3.2105 C 0 0 0 0 0 0 2.4365 -9.3426 4.1274 C 0 0 0 0 0 0 1.4578 -8.3505 2.1362 O 0 0 0 0 0 0 1.3962 -6.9883 2.3435 C 0 0 0 0 0 0 1.0200 -6.3676 3.5602 C 0 0 0 0 0 0 0.9853 -4.9628 3.6642 C 0 0 0 0 0 0 1.3116 -4.1509 2.5577 C 0 0 0 0 0 0 1.7029 -4.7683 1.3478 C 0 0 0 0 0 0 1.7368 -6.1726 1.2469 C 0 0 0 0 0 0 1.2781 -2.6574 2.6934 C 0 0 0 0 0 0 1.5106 -2.0973 3.7619 O 0 0 0 0 0 0 0.9118 -1.9814 1.5949 N 0 0 0 0 0 0 0.7392 -0.5327 1.5506 C 0 0 0 0 0 0 -0.1222 -0.1146 0.3487 C 0 0 0 0 0 0 -0.2784 1.4179 0.2908 C 0 0 0 0 0 0 1.9082 1.7182 1.4026 C 0 0 0 0 0 0 2.0960 0.1930 1.4761 C 0 0 0 0 0 0 0.9046 3.5773 0.0915 C 0 0 0 0 0 0 2.2073 4.1946 -0.3785 C 0 0 0 0 0 0 3.0481 4.8680 0.5351 C 0 0 0 0 0 0 4.2662 5.4218 0.0971 C 0 0 0 0 0 0 4.6465 5.3098 -1.2534 C 0 0 0 0 0 0 3.8068 4.6485 -2.1691 C 0 0 0 0 0 0 2.5881 4.0926 -1.7348 C 0 0 0 0 0 0 1.7236 -10.9685 1.9731 H 0 0 0 0 0 0 0.6732 -11.3606 3.3340 H 0 0 0 0 0 0 0.0175 -10.5376 1.9227 H 0 0 0 0 0 0 0.3251 -8.9491 3.7777 H 0 0 0 0 0 0 2.2710 -10.0565 4.9346 H 0 0 0 0 0 0 3.3151 -9.6687 3.5702 H 0 0 0 0 0 0 2.6776 -8.3835 4.5840 H 0 0 0 0 0 0 0.7592 -6.9437 4.4343 H 0 0 0 0 0 0 0.7051 -4.5064 4.6036 H 0 0 0 0 0 0 1.9946 -4.1804 0.4910 H 0 0 0 0 0 0 2.0361 -6.6394 0.3194 H 0 0 0 0 0 0 0.6743 -2.5451 0.7921 H 0 0 0 0 0 0 0.2237 -0.2268 2.4654 H 0 0 0 0 0 0 -1.1083 -0.5783 0.4196 H 0 0 0 0 0 0 0.3204 -0.4796 -0.5801 H 0 0 0 0 0 0 -0.8622 1.6836 -0.5924 H 0 0 0 0 0 0 -0.8474 1.7639 1.1565 H 0 0 0 0 0 0 1.4725 2.0819 2.3354 H 0 0 0 0 0 0 2.8909 2.1839 1.3157 H 0 0 0 0 0 0 2.6996 -0.0494 2.3536 H 0 0 0 0 0 0 2.6665 -0.1573 0.6141 H 0 0 0 0 0 0 0.1415 3.8082 -0.6544 H 0 0 0 0 0 0 0.5739 4.0402 1.0236 H 0 0 0 0 0 0 2.7724 4.9732 1.5754 H 0 0 0 0 0 0 4.9106 5.9408 0.7939 H 0 0 0 0 0 0 5.5799 5.7413 -1.5893 H 0 0 0 0 0 0 4.0997 4.5777 -3.2081 H 0 0 0 0 0 0 1.9542 3.6018 -2.4601 H 0 0 0 0 0 0 1.0412 2.1071 0.2542 N 0 3 0 0 0 0 1.5187 1.7971 -0.5815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03398580 > 34.3749 > 4.4479e-05 > 1 > ZINC03398580-1272 $$$$ ZINC03401460 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -6.8570 5.1537 0.1406 C 0 0 0 0 0 0 -5.3416 4.9453 0.0762 C 0 0 0 0 0 0 -5.0630 3.5548 0.0747 O 0 0 0 0 0 0 -3.7891 3.1245 0.0238 C 0 0 0 0 0 0 -2.8242 3.8954 -0.0262 O 0 0 0 0 0 0 -3.6692 1.6609 0.0321 C 0 0 0 0 0 0 -4.7998 0.7828 0.0836 C 0 0 0 0 0 0 -4.4698 -0.5460 0.0835 C 0 0 0 0 0 0 -2.7424 -0.7499 0.0147 S 0 0 0 0 0 0 -2.4600 0.9850 -0.0087 C 0 0 0 0 0 0 -1.2249 1.5608 -0.0623 N 0 0 0 0 0 0 -0.0116 0.9870 -0.0928 C 0 0 0 0 0 0 0.2182 -0.2215 -0.0636 O 0 0 0 0 0 0 1.1959 1.9152 -0.1644 C 0 0 0 0 0 0 2.8807 1.0147 -1.7499 C 0 0 0 0 0 0 3.4895 1.3615 0.6231 C 0 0 0 0 0 0 -5.3541 -1.7120 0.1174 C 0 0 0 0 0 0 -6.6898 -1.6019 -0.3321 C 0 0 0 0 0 0 -7.5582 -2.7105 -0.2994 C 0 0 0 0 0 0 -7.1020 -3.9482 0.1890 C 0 0 0 0 0 0 -5.7769 -4.0726 0.6447 C 0 0 0 0 0 0 -4.9111 -2.9619 0.6097 C 0 0 0 0 0 0 -7.1029 6.2158 0.1435 H 0 0 0 0 0 0 -7.3539 4.6994 -0.7170 H 0 0 0 0 0 0 -7.2769 4.7125 1.0450 H 0 0 0 0 0 0 -4.8604 5.4198 0.9327 H 0 0 0 0 0 0 -4.9370 5.4064 -0.8261 H 0 0 0 0 0 0 -5.8141 1.1539 0.1237 H 0 0 0 0 0 0 -1.2584 2.5745 -0.0781 H 0 0 0 0 0 0 1.0774 2.6379 -0.9738 H 0 0 0 0 0 0 1.2402 2.4786 0.7693 H 0 0 0 0 0 0 3.2602 1.9816 -2.0844 H 0 0 0 0 0 0 3.6802 0.2800 -1.8576 H 0 0 0 0 0 0 2.0719 0.7156 -2.4191 H 0 0 0 0 0 0 3.1240 1.2803 1.6483 H 0 0 0 0 0 0 4.3081 0.6485 0.5127 H 0 0 0 0 0 0 3.8921 2.3660 0.4825 H 0 0 0 0 0 0 -7.0597 -0.6633 -0.7163 H 0 0 0 0 0 0 -8.5755 -2.6111 -0.6501 H 0 0 0 0 0 0 -7.7674 -4.7997 0.2157 H 0 0 0 0 0 0 -5.4245 -5.0208 1.0245 H 0 0 0 0 0 0 -3.9024 -3.0826 0.9748 H 0 0 0 0 0 0 2.4072 1.0772 -0.3470 N 0 3 0 0 0 0 2.0289 0.1528 -0.1325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 43 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 43 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03401460 > 7.76465 > 4.31648e-05 > 1 > ZINC03401460-1273 $$$$ ZINC03405338 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.3240 -9.3293 -2.1805 C 0 0 0 0 0 0 -4.2815 -8.2872 -3.1244 C 0 0 0 0 0 0 -3.8709 -6.9973 -2.7353 C 0 0 0 0 0 0 -3.4985 -6.7315 -1.3967 C 0 0 0 0 0 0 -3.5471 -7.7879 -0.4569 C 0 0 0 0 0 0 -3.9559 -9.0781 -0.8464 C 0 0 0 0 0 0 -3.1066 -5.4873 -1.0223 N 0 0 0 0 0 0 -3.3806 -4.9521 0.3122 C 0 0 0 0 0 0 -3.8369 -3.4835 0.2530 C 0 0 0 0 0 0 -2.6872 -3.2133 -1.9190 C 0 0 0 0 0 0 -2.2116 -4.6723 -1.8460 C 0 0 0 0 0 0 -3.1710 -1.2075 -0.5269 C 0 0 0 0 0 0 -1.8594 -0.4931 -0.2198 C 0 0 0 0 0 0 -0.8947 -1.2021 0.0642 O 0 0 0 0 0 0 -1.8585 0.8496 -0.2662 N 0 0 0 0 0 0 -0.7825 1.7489 -0.0279 C 0 0 0 0 0 0 0.5892 1.3720 -0.0844 C 0 0 0 0 0 0 1.6094 2.3209 0.1438 C 0 0 0 0 0 0 1.2392 3.6463 0.4204 C 0 0 0 0 0 0 -0.0949 4.0247 0.4664 C 0 0 0 0 0 0 -1.1249 3.0960 0.2417 C 0 0 0 0 0 0 -0.2430 5.4907 0.7727 C 0 0 0 0 0 0 1.1960 5.9425 1.1195 C 0 0 0 0 0 0 2.1565 4.8078 0.6900 C 0 0 0 0 0 0 -4.6372 -10.3203 -2.4795 H 0 0 0 0 0 0 -4.5671 -8.4789 -4.1489 H 0 0 0 0 0 0 -3.8666 -6.2182 -3.4817 H 0 0 0 0 0 0 -3.2541 -7.6347 0.5708 H 0 0 0 0 0 0 -3.9825 -9.8792 -0.1213 H 0 0 0 0 0 0 -2.4800 -5.0495 0.9217 H 0 0 0 0 0 0 -4.1557 -5.5375 0.8108 H 0 0 0 0 0 0 -3.9063 -3.0870 1.2674 H 0 0 0 0 0 0 -4.8368 -3.4261 -0.1812 H 0 0 0 0 0 0 -3.6154 -3.1551 -2.4904 H 0 0 0 0 0 0 -1.9451 -2.6162 -2.4521 H 0 0 0 0 0 0 -1.2123 -4.7166 -1.4083 H 0 0 0 0 0 0 -2.1025 -5.0775 -2.8529 H 0 0 0 0 0 0 -3.8824 -0.9544 0.2610 H 0 0 0 0 0 0 -3.5919 -0.8570 -1.4708 H 0 0 0 0 0 0 -2.7402 1.3058 -0.4455 H 0 0 0 0 0 0 0.8933 0.3617 -0.3095 H 0 0 0 0 0 0 2.6506 2.0347 0.1032 H 0 0 0 0 0 0 -2.1533 3.4235 0.2843 H 0 0 0 0 0 0 -0.6164 6.0095 -0.1110 H 0 0 0 0 0 0 -0.9367 5.6609 1.5969 H 0 0 0 0 0 0 1.4561 6.9070 0.6820 H 0 0 0 0 0 0 1.2667 6.0570 2.2021 H 0 0 0 0 0 0 2.8865 4.5699 1.4647 H 0 0 0 0 0 0 2.6911 5.0664 -0.2248 H 0 0 0 0 0 0 -2.9016 -2.6664 -0.5568 N 0 3 0 0 0 0 -1.9911 -2.7177 -0.1031 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 50 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03405338 > 31.7279 > 0.000130341 > 1 > ZINC03405338-1274 $$$$ ZINC03407293 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 10.3081 -5.0962 3.7266 C 0 0 0 0 0 0 11.0180 -5.8077 2.7425 C 0 0 0 0 0 0 10.6512 -5.6824 1.3900 C 0 0 0 0 0 0 9.5786 -4.8499 1.0182 C 0 0 0 0 0 0 8.8522 -4.1268 2.0034 C 0 0 0 0 0 0 9.2345 -4.2621 3.3586 C 0 0 0 0 0 0 7.8091 -3.3156 1.6788 N 0 0 0 0 0 0 7.7398 -1.9393 2.1745 C 0 0 0 0 0 0 6.2931 -1.4892 2.4405 C 0 0 0 0 0 0 5.4633 -3.1732 0.8499 C 0 0 0 0 0 0 6.9035 -3.6327 0.5724 C 0 0 0 0 0 0 4.0687 -1.1796 1.3790 C 0 0 0 0 0 0 3.5579 -0.7625 -0.0111 C 0 0 1 0 0 0 3.3577 -1.6435 -0.6241 H 0 0 0 0 0 0 2.2746 0.0403 0.0821 C 0 0 0 0 0 0 2.3082 1.4317 0.3260 C 0 0 0 0 0 0 1.1090 2.1648 0.4133 C 0 0 0 0 0 0 -0.1317 1.5193 0.2576 C 0 0 0 0 0 0 -0.1713 0.1187 0.0366 C 0 0 0 0 0 0 1.0297 -0.6084 -0.0623 C 0 0 0 0 0 0 -1.3638 -0.5537 -0.0934 O 0 0 0 0 0 0 -2.5053 0.1763 0.3481 C 0 0 0 0 0 0 -2.4402 1.6154 -0.1881 C 0 0 0 0 0 0 -1.2848 2.2643 0.3329 O 0 0 0 0 0 0 4.6117 -0.0475 -0.6271 O 0 0 0 0 0 0 9.2680 -4.7377 -0.2970 F 0 0 0 0 0 0 10.5866 -5.1941 4.7668 H 0 0 0 0 0 0 11.8430 -6.4480 3.0229 H 0 0 0 0 0 0 11.1962 -6.2222 0.6295 H 0 0 0 0 0 0 8.6987 -3.7428 4.1385 H 0 0 0 0 0 0 8.1993 -1.2888 1.4277 H 0 0 0 0 0 0 8.3344 -1.8082 3.0798 H 0 0 0 0 0 0 6.2916 -0.4259 2.6871 H 0 0 0 0 0 0 5.8941 -2.0173 3.3086 H 0 0 0 0 0 0 5.0285 -3.7903 1.6385 H 0 0 0 0 0 0 4.8603 -3.3342 -0.0443 H 0 0 0 0 0 0 7.2817 -3.1630 -0.3379 H 0 0 0 0 0 0 6.8996 -4.7088 0.3851 H 0 0 0 0 0 0 4.1016 -0.2883 2.0087 H 0 0 0 0 0 0 3.3837 -1.8752 1.8675 H 0 0 0 0 0 0 3.2487 1.9516 0.4441 H 0 0 0 0 0 0 1.1340 3.2307 0.5906 H 0 0 0 0 0 0 0.9747 -1.6717 -0.2452 H 0 0 0 0 0 0 -3.4051 -0.3225 -0.0124 H 0 0 0 0 0 0 -2.5487 0.1717 1.4382 H 0 0 0 0 0 0 -2.4099 1.6225 -1.2786 H 0 0 0 0 0 0 -3.3262 2.1743 0.1138 H 0 0 0 0 0 0 4.2679 0.3558 -1.4191 H 0 0 0 0 0 0 5.4320 -1.7483 1.2611 N 0 3 0 0 0 0 5.8221 -1.2091 0.4926 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03407293 > 13_R_25_12_15_14 > 51.1562 > 6.8081e-05 > 1 > 13_R_25_12_15_14 > 13_R_25_12_15_14 > ZINC03407293-1275 $$$$ ZINC03407296 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -11.3230 -3.9732 2.6160 C 0 0 0 0 0 0 -11.9292 -4.4912 1.4573 C 0 0 0 0 0 0 -11.2069 -4.5323 0.2506 C 0 0 0 0 0 0 -9.8827 -4.0576 0.1979 C 0 0 0 0 0 0 -9.2593 -3.5301 1.3616 C 0 0 0 0 0 0 -9.9981 -3.4976 2.5675 C 0 0 0 0 0 0 -7.9823 -3.0608 1.3449 N 0 0 0 0 0 0 -7.0006 -3.5046 2.3361 C 0 0 0 0 0 0 -6.0116 -2.3879 2.7109 C 0 0 0 0 0 0 -6.4309 -1.2743 0.5570 C 0 0 0 0 0 0 -7.4292 -2.3784 0.1727 C 0 0 0 0 0 0 -4.3133 -0.8253 1.7719 C 0 0 0 0 0 0 -3.0011 -1.5853 2.0336 C 0 0 2 0 0 0 -3.0485 -2.1097 2.9899 H 0 0 0 0 0 0 -1.8104 -0.6470 2.0769 C 0 0 0 0 0 0 -1.1680 -0.2389 0.8864 C 0 0 0 0 0 0 -0.0723 0.6443 0.9396 C 0 0 0 0 0 0 0.3897 1.1302 2.1768 C 0 0 0 0 0 0 -0.2381 0.7058 3.3759 C 0 0 0 0 0 0 -1.3394 -0.1686 3.3181 C 0 0 0 0 0 0 0.1992 1.1383 4.6056 O 0 0 0 0 0 0 1.5033 1.7124 4.5974 C 0 0 0 0 0 0 1.6248 2.6994 3.4254 C 0 0 0 0 0 0 1.4515 2.0037 2.1950 O 0 0 0 0 0 0 -2.8947 -2.5644 1.0182 O 0 0 0 0 0 0 -9.2107 -4.1336 -0.9773 F 0 0 0 0 0 0 -11.8781 -3.9378 3.5432 H 0 0 0 0 0 0 -12.9461 -4.8574 1.4925 H 0 0 0 0 0 0 -11.6656 -4.9338 -0.6411 H 0 0 0 0 0 0 -9.5667 -3.0901 3.4690 H 0 0 0 0 0 0 -6.4596 -4.3556 1.9176 H 0 0 0 0 0 0 -7.4846 -3.8817 3.2383 H 0 0 0 0 0 0 -5.2428 -2.7990 3.3659 H 0 0 0 0 0 0 -6.5307 -1.6144 3.2802 H 0 0 0 0 0 0 -6.9626 -0.4395 1.0175 H 0 0 0 0 0 0 -5.9611 -0.8895 -0.3500 H 0 0 0 0 0 0 -6.9454 -3.1178 -0.4688 H 0 0 0 0 0 0 -8.2325 -1.9356 -0.4203 H 0 0 0 0 0 0 -4.5643 -0.1588 2.5991 H 0 0 0 0 0 0 -4.1657 -0.1875 0.8980 H 0 0 0 0 0 0 -1.5078 -0.5930 -0.0768 H 0 0 0 0 0 0 0.4166 0.9607 0.0291 H 0 0 0 0 0 0 -1.8057 -0.4714 4.2443 H 0 0 0 0 0 0 1.6704 2.2253 5.5448 H 0 0 0 0 0 0 2.2547 0.9251 4.5199 H 0 0 0 0 0 0 0.8823 3.4943 3.5092 H 0 0 0 0 0 0 2.6065 3.1735 3.4279 H 0 0 0 0 0 0 -2.0162 -2.9315 1.0564 H 0 0 0 0 0 0 -5.4053 -1.7885 1.4962 N 0 3 0 0 0 0 -4.9150 -2.5337 1.0087 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03407296 > 13_S_25_12_15_14 > 51.268 > 6.99346e-05 > 1 > 13_S_25_12_15_14 > 13_S_25_12_15_14 > ZINC03407296-1276 $$$$ ZINC03408591 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.2729 -3.5953 2.0539 C 0 0 0 0 0 0 -4.5823 -2.9274 -0.3263 C 0 0 0 0 0 0 -4.2788 -4.2838 -0.9326 C 0 0 0 0 0 0 -3.0577 -4.4972 -1.6071 C 0 0 0 0 0 0 -2.7615 -5.7599 -2.1566 C 0 0 0 0 0 0 -3.6856 -6.8274 -2.0409 C 0 0 0 0 0 0 -4.9035 -6.6018 -1.3708 C 0 0 0 0 0 0 -5.2053 -5.3416 -0.8216 C 0 0 0 0 0 0 -3.4809 -8.0931 -2.5417 O 0 0 0 0 0 0 -2.3022 -8.3441 -3.2932 C 0 0 0 0 0 0 -2.2924 -9.7775 -3.7754 C 0 0 0 0 0 0 -2.2462 -10.1498 -5.0642 C 0 0 0 0 0 0 -3.6636 -1.3014 1.3106 C 0 0 0 0 0 0 -2.4035 -0.7638 0.6385 C 0 0 0 0 0 0 -1.7007 -1.5790 0.0430 O 0 0 0 0 0 0 -2.1485 0.5498 0.7576 N 0 0 0 0 0 0 -1.0602 1.2966 0.2276 C 0 0 0 0 0 0 -0.2617 0.8593 -0.8670 C 0 0 0 0 0 0 0.7926 1.6600 -1.3577 C 0 0 0 0 0 0 1.0292 2.9010 -0.7460 C 0 0 0 0 0 0 0.2488 3.3398 0.3139 C 0 0 0 0 0 0 -0.8046 2.5583 0.8171 C 0 0 0 0 0 0 0.6883 4.6948 0.7996 C 0 0 0 0 0 0 1.7354 5.1411 -0.2491 C 0 0 0 0 0 0 2.0910 3.9035 -1.1075 C 0 0 0 0 0 0 -5.2948 -3.3568 2.3526 H 0 0 0 0 0 0 -4.2371 -4.6506 1.7797 H 0 0 0 0 0 0 -3.6264 -3.4740 2.9243 H 0 0 0 0 0 0 -5.6540 -2.8136 -0.1532 H 0 0 0 0 0 0 -4.3056 -2.1696 -1.0621 H 0 0 0 0 0 0 -2.3347 -3.6995 -1.7180 H 0 0 0 0 0 0 -1.8176 -5.8862 -2.6666 H 0 0 0 0 0 0 -5.6150 -7.4120 -1.2872 H 0 0 0 0 0 0 -6.1550 -5.2057 -0.3233 H 0 0 0 0 0 0 -2.2461 -7.6705 -4.1503 H 0 0 0 0 0 0 -1.4169 -8.1867 -2.6755 H 0 0 0 0 0 0 -2.3271 -10.5360 -3.0064 H 0 0 0 0 0 0 -2.2427 -11.1946 -5.3405 H 0 0 0 0 0 0 -2.2127 -9.4224 -5.8625 H 0 0 0 0 0 0 -3.5283 -1.1947 2.3882 H 0 0 0 0 0 0 -4.5397 -0.7135 1.0315 H 0 0 0 0 0 0 -2.7711 1.0916 1.3378 H 0 0 0 0 0 0 -0.4379 -0.0844 -1.3590 H 0 0 0 0 0 0 1.4008 1.3273 -2.1865 H 0 0 0 0 0 0 -1.3929 2.9294 1.6435 H 0 0 0 0 0 0 -0.1496 5.3899 0.8646 H 0 0 0 0 0 0 1.1383 4.5967 1.7882 H 0 0 0 0 0 0 1.2728 5.8850 -0.8991 H 0 0 0 0 0 0 2.6109 5.6128 0.1983 H 0 0 0 0 0 0 3.0705 3.5048 -0.8406 H 0 0 0 0 0 0 2.0847 4.1265 -2.1751 H 0 0 0 0 0 0 -3.8251 -2.7294 0.9358 N 0 3 1 0 0 0 -2.8695 -2.9887 0.6971 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 52 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03408591 > 52_S_13_2_1_53 > 13.1565 > 8.73206e-05 > 1 > 52_S_13_2_1_53 > 52_S_13_2_1_53 > ZINC03408591-1277 $$$$ ZINC03412927 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 4.0236 -1.3281 0.0358 C 0 0 0 0 0 0 2.8290 -2.1674 -0.4415 C 0 0 0 0 0 0 2.6494 -3.3934 0.4700 C 0 0 0 0 0 0 1.5520 -1.3000 -0.5092 C 0 0 0 0 0 0 0.3364 -1.9613 -1.2029 C 0 0 1 0 0 0 0.0494 -2.8760 -0.6833 H 0 0 0 0 0 0 -0.8792 -1.0269 -1.2353 C 0 0 0 0 0 0 -1.3913 -0.6382 -2.2856 O 0 0 0 0 0 0 -1.2967 -0.7277 -0.0039 O 0 0 0 0 0 0 -2.4134 0.1334 0.1647 C 0 0 0 0 0 0 0.8278 -3.6618 -2.9953 C 0 0 0 0 0 0 1.6652 -3.6814 -4.2663 C 0 0 0 0 0 0 2.1954 -2.6222 -4.5978 O 0 0 0 0 0 0 1.7656 -4.8432 -4.9314 N 0 0 0 0 0 0 2.4653 -5.1035 -6.1453 C 0 0 0 0 0 0 3.6481 -4.4015 -6.4853 C 0 0 0 0 0 0 4.3439 -4.6991 -7.6702 C 0 0 0 0 0 0 3.8763 -5.7093 -8.5269 C 0 0 0 0 0 0 2.7107 -6.4286 -8.1997 C 0 0 0 0 0 0 1.9969 -6.1335 -7.0067 C 0 0 0 0 0 0 0.8253 -6.8774 -6.7155 C 0 0 0 0 0 0 0.3818 -7.8910 -7.5871 C 0 0 0 0 0 0 1.0992 -8.1754 -8.7624 C 0 0 0 0 0 0 2.2609 -7.4444 -9.0683 C 0 0 0 0 0 0 3.8633 -0.9333 1.0404 H 0 0 0 0 0 0 4.9394 -1.9210 0.0624 H 0 0 0 0 0 0 4.2115 -0.4806 -0.6249 H 0 0 0 0 0 0 3.0847 -2.5209 -1.4410 H 0 0 0 0 0 0 3.5635 -3.9890 0.5063 H 0 0 0 0 0 0 2.4220 -3.0969 1.4955 H 0 0 0 0 0 0 1.8529 -4.0562 0.1351 H 0 0 0 0 0 0 1.7833 -0.3607 -1.0163 H 0 0 0 0 0 0 1.2779 -1.0129 0.5084 H 0 0 0 0 0 0 -2.2223 1.1124 -0.2772 H 0 0 0 0 0 0 -3.3063 -0.2881 -0.2991 H 0 0 0 0 0 0 -2.6178 0.2753 1.2262 H 0 0 0 0 0 0 1.3804 -4.1905 -2.2180 H 0 0 0 0 0 0 -0.1275 -4.1676 -3.1421 H 0 0 0 0 0 0 1.2338 -5.6294 -4.5912 H 0 0 0 0 0 0 4.0523 -3.6320 -5.8449 H 0 0 0 0 0 0 5.2434 -4.1550 -7.9209 H 0 0 0 0 0 0 4.4200 -5.9322 -9.4343 H 0 0 0 0 0 0 0.2383 -6.6885 -5.8319 H 0 0 0 0 0 0 -0.5127 -8.4528 -7.3583 H 0 0 0 0 0 0 0.7588 -8.9529 -9.4319 H 0 0 0 0 0 0 2.8049 -7.6688 -9.9750 H 0 0 0 0 0 0 0.6130 -2.2480 -2.6239 N 0 3 0 0 0 0 1.4343 -1.7480 -2.9481 H 0 0 0 0 0 0 -0.1655 -1.8644 -3.1519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 47 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03412927 > 5_S_47_7_4_6 > -19.9979 > 0.000103917 > 1 > 5_S_47_7_4_6 > 5_S_47_7_4_6 > ZINC03412927-1278 $$$$ ZINC03413807 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.7712 4.2266 4.2628 C 0 0 0 0 0 0 2.3804 3.4595 3.2500 C 0 0 0 0 0 0 1.9046 3.5346 1.9264 C 0 0 0 0 0 0 0.8157 4.3735 1.6190 C 0 0 0 0 0 0 0.2090 5.1460 2.6285 C 0 0 0 0 0 0 0.6872 5.0716 3.9518 C 0 0 0 0 0 0 0.2093 4.4550 -0.0324 S 0 0 0 0 0 0 -1.0869 3.2548 0.0405 C 0 0 0 0 0 0 -2.3973 3.7216 0.2680 C 0 0 0 0 0 0 -3.4742 2.8200 0.3675 C 0 0 0 0 0 0 -3.2498 1.4312 0.2356 C 0 0 0 0 0 0 -1.9334 0.9671 0.0244 C 0 0 0 0 0 0 -0.8462 1.8619 -0.0907 C 0 0 0 0 0 0 0.4966 1.3072 -0.3274 N 0 3 0 0 0 0 0.8663 0.4026 0.4138 O 0 0 0 0 0 0 1.1452 1.7290 -1.2776 O 0 5 0 0 0 0 -4.3709 0.4426 0.3582 C 0 0 0 0 0 0 -4.1862 -0.6879 0.7995 O 0 0 0 0 0 0 -5.5649 0.8414 -0.1008 N 0 0 0 0 0 0 -6.7361 -0.0245 -0.2105 C 0 0 1 0 0 0 -6.4493 -0.7645 -0.9628 H 0 0 0 0 0 0 -7.0998 -0.7969 1.0966 C 0 0 0 0 0 0 -9.1638 0.4032 1.5012 C 0 0 0 0 0 0 -8.6934 1.4354 0.4368 C 0 0 0 0 0 0 -7.9978 0.7021 -0.7367 C 0 0 0 0 0 0 -8.9608 -0.4081 -1.2198 C 0 0 0 0 0 0 -9.1582 -1.4536 -0.0831 C 0 0 0 0 0 0 2.1416 4.1723 5.2769 H 0 0 0 0 0 0 3.2171 2.8174 3.4858 H 0 0 0 0 0 0 2.3808 2.9525 1.1501 H 0 0 0 0 0 0 -0.6174 5.7984 2.3887 H 0 0 0 0 0 0 0.2273 5.6667 4.7275 H 0 0 0 0 0 0 -2.5706 4.7831 0.3759 H 0 0 0 0 0 0 -4.4620 3.2111 0.5620 H 0 0 0 0 0 0 -1.7434 -0.0947 -0.0588 H 0 0 0 0 0 0 -5.5996 1.7610 -0.5161 H 0 0 0 0 0 0 -6.6337 -1.7843 1.0916 H 0 0 0 0 0 0 -6.7226 -0.2865 1.9854 H 0 0 0 0 0 0 -10.2536 0.3363 1.5129 H 0 0 0 0 0 0 -8.8679 0.7267 2.5012 H 0 0 0 0 0 0 -8.0055 2.1547 0.8853 H 0 0 0 0 0 0 -9.5434 2.0188 0.0776 H 0 0 0 0 0 0 -7.7613 1.3868 -1.5538 H 0 0 0 0 0 0 -8.5761 -0.8951 -2.1182 H 0 0 0 0 0 0 -9.9196 0.0283 -1.5069 H 0 0 0 0 0 0 -8.6749 -2.3975 -0.3440 H 0 0 0 0 0 0 -10.2189 -1.6784 0.0444 H 0 0 0 0 0 0 -8.5814 -0.9347 1.1930 N 0 3 0 0 0 0 -8.8000 -1.5754 1.9452 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 48 49 1 0 0 0 M CHG 3 14 1 16 -1 48 1 M END > ZINC03413807 > 20_R_19_22_25_21 > 72.6396 > 0.000129582 > 1 > 20_R_19_22_25_21 > 20_R_19_22_25_21 > ZINC03413807-1279 $$$$ ZINC03413811 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.4527 1.4910 4.0777 C 0 0 0 0 0 0 -3.8143 0.7378 2.9431 C 0 0 0 0 0 0 -3.2557 1.0438 1.6868 C 0 0 0 0 0 0 -2.3314 2.1000 1.5686 C 0 0 0 0 0 0 -1.9731 2.8583 2.7002 C 0 0 0 0 0 0 -2.5341 2.5527 3.9560 C 0 0 0 0 0 0 -1.6196 2.4722 0.0013 S 0 0 0 0 0 0 -0.1233 1.5352 0.0960 C 0 0 0 0 0 0 1.0467 2.2116 0.4965 C 0 0 0 0 0 0 2.2679 1.5222 0.6224 C 0 0 0 0 0 0 2.3323 0.1385 0.3431 C 0 0 0 0 0 0 1.1545 -0.5381 -0.0416 C 0 0 0 0 0 0 -0.0741 0.1445 -0.1846 C 0 0 0 0 0 0 -1.2577 -0.6228 -0.6054 N 0 3 0 0 0 0 -1.5021 -1.6556 0.0095 O 0 0 0 0 0 0 -1.8965 -0.2294 -1.5742 O 0 5 0 0 0 0 3.6119 -0.6300 0.4885 C 0 0 0 0 0 0 3.6174 -1.8162 0.8045 O 0 0 0 0 0 0 4.7377 0.0326 0.1909 N 0 0 0 0 0 0 6.0612 -0.5816 0.1223 C 0 0 2 0 0 0 5.9880 -1.2762 -0.7191 H 0 0 0 0 0 0 6.4613 -1.4094 1.3842 C 0 0 0 0 0 0 8.2090 0.1048 2.1028 C 0 0 0 0 0 0 7.6338 1.1399 1.0942 C 0 0 0 0 0 0 7.1943 0.4211 -0.2054 C 0 0 0 0 0 0 8.3930 -0.4302 -0.6870 C 0 0 0 0 0 0 8.6982 -1.5372 0.3643 C 0 0 0 0 0 0 -3.8871 1.2586 5.0400 H 0 0 0 0 0 0 -4.5249 -0.0713 3.0338 H 0 0 0 0 0 0 -3.5430 0.4705 0.8168 H 0 0 0 0 0 0 -1.2742 3.6760 2.6055 H 0 0 0 0 0 0 -2.2653 3.1356 4.8250 H 0 0 0 0 0 0 0.9986 3.2687 0.7172 H 0 0 0 0 0 0 3.1402 2.0679 0.9506 H 0 0 0 0 0 0 1.1843 -1.6013 -0.2395 H 0 0 0 0 0 0 4.6250 0.9820 -0.1337 H 0 0 0 0 0 0 5.9196 -1.0781 2.2727 H 0 0 0 0 0 0 6.2002 -2.4601 1.2424 H 0 0 0 0 0 0 7.7744 0.2568 3.0929 H 0 0 0 0 0 0 9.2861 0.2422 2.2188 H 0 0 0 0 0 0 8.3792 1.9076 0.8773 H 0 0 0 0 0 0 6.7836 1.6648 1.5341 H 0 0 0 0 0 0 6.8958 1.1339 -0.9767 H 0 0 0 0 0 0 9.2676 0.2066 -0.8348 H 0 0 0 0 0 0 8.1864 -0.8802 -1.6602 H 0 0 0 0 0 0 9.7683 -1.5719 0.5778 H 0 0 0 0 0 0 8.4328 -2.5209 -0.0287 H 0 0 0 0 0 0 7.9280 -1.2770 1.6172 N 0 3 0 0 0 0 8.2059 -1.9432 2.3265 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 48 49 1 0 0 0 M CHG 3 14 1 16 -1 48 1 M END > ZINC03413811 > 20_S_19_22_25_21 > 72.6396 > 0.000130114 > 1 > 20_S_19_22_25_21 > 20_S_19_22_25_21 > ZINC03413811-1280 $$$$ ZINC03413927 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4882 5.3297 -0.2326 C 0 0 0 0 0 0 -0.1614 4.8384 -0.0788 O 0 0 0 0 0 0 0.0152 3.5317 0.3257 C 0 0 0 0 0 0 -1.0628 2.6357 0.5385 C 0 0 0 0 0 0 -0.8269 1.3145 0.9578 C 0 0 0 0 0 0 0.4872 0.8689 1.1709 C 0 0 0 0 0 0 1.5649 1.7462 0.9618 C 0 0 0 0 0 0 1.3437 3.0793 0.5365 C 0 0 0 0 0 0 2.5237 4.0385 0.3078 C 0 0 1 0 0 0 2.1481 4.8877 -0.2629 H 0 0 0 0 0 0 3.0769 4.6258 1.6396 C 0 0 0 0 0 0 3.4830 3.6552 2.6588 N 0 0 0 0 0 0 4.4726 2.7599 2.5718 C 0 0 0 0 0 0 5.0530 2.5636 1.5014 O 0 0 0 0 0 0 4.7642 1.9265 3.7913 C 0 0 0 0 0 0 5.5013 0.7277 3.6442 C 0 0 0 0 0 0 5.8087 -0.0728 4.7617 C 0 0 0 0 0 0 5.3859 0.3191 6.0446 C 0 0 0 0 0 0 4.6579 1.5120 6.2076 C 0 0 0 0 0 0 4.3487 2.3150 5.0927 C 0 0 0 0 0 0 3.6394 3.4540 5.2910 F 0 0 0 0 0 0 3.1303 2.6658 -1.7275 C 0 0 0 0 0 0 4.2673 2.7300 -2.7434 C 0 0 0 0 0 0 4.8038 4.1451 -2.5638 C 0 0 0 0 0 0 4.5880 4.4488 -1.0755 C 0 0 0 0 0 0 -2.0267 4.7907 -1.0135 H 0 0 0 0 0 0 -2.0491 5.2688 0.7013 H 0 0 0 0 0 0 -1.4530 6.3792 -0.5248 H 0 0 0 0 0 0 -2.0902 2.9339 0.3905 H 0 0 0 0 0 0 -1.6588 0.6427 1.1196 H 0 0 0 0 0 0 0.6639 -0.1473 1.4974 H 0 0 0 0 0 0 2.5614 1.3687 1.1315 H 0 0 0 0 0 0 3.9039 5.3137 1.4590 H 0 0 0 0 0 0 2.2917 5.2336 2.0926 H 0 0 0 0 0 0 3.0593 3.7397 3.5786 H 0 0 0 0 0 0 5.8427 0.4137 2.6678 H 0 0 0 0 0 0 6.3736 -0.9866 4.6366 H 0 0 0 0 0 0 5.6224 -0.2924 6.9042 H 0 0 0 0 0 0 4.3347 1.8155 7.1931 H 0 0 0 0 0 0 2.8902 1.6376 -1.4537 H 0 0 0 0 0 0 2.2328 3.1150 -2.1585 H 0 0 0 0 0 0 3.9377 2.5263 -3.7638 H 0 0 0 0 0 0 5.0400 2.0008 -2.4919 H 0 0 0 0 0 0 4.2208 4.8387 -3.1728 H 0 0 0 0 0 0 5.8476 4.2417 -2.8682 H 0 0 0 0 0 0 4.2754 5.4861 -0.9433 H 0 0 0 0 0 0 5.5187 4.3193 -0.5202 H 0 0 0 0 0 0 3.5903 3.4688 -0.5678 N 0 3 0 0 0 0 4.1270 2.8531 0.0447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 48 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03413927 > 9_S_48_11_8_10 > 38.1877 > 8.76311e-05 > 1 > 9_S_48_11_8_10 > 9_S_48_11_8_10 > ZINC03413927-1281 $$$$ ZINC03414711 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.7803 2.3308 -0.8503 C 0 0 0 0 0 0 4.9821 2.6797 -1.9554 C 0 0 0 0 0 0 3.6817 3.1815 -1.7541 C 0 0 0 0 0 0 3.1659 3.3380 -0.4487 C 0 0 0 0 0 0 3.9760 2.9866 0.6531 C 0 0 0 0 0 0 5.2767 2.4839 0.4547 C 0 0 0 0 0 0 1.8098 3.8674 -0.2388 C 0 0 0 0 0 0 1.6631 5.2087 0.1761 C 0 0 0 0 0 0 0.3814 5.7646 0.3733 C 0 0 0 0 0 0 -0.6234 3.6889 -0.2288 C 0 0 0 0 0 0 0.6428 3.0899 -0.4412 C 0 0 0 0 0 0 0.7021 1.7346 -0.8418 C 0 0 0 0 0 0 -0.4839 0.9957 -1.0290 C 0 0 0 0 0 0 -1.7372 1.6018 -0.8169 C 0 0 0 0 0 0 -1.8077 2.9521 -0.4152 C 0 0 0 0 0 0 0.1839 7.0514 0.7662 N 0 0 0 0 0 0 1.0678 7.7397 1.7135 C 0 0 0 0 0 0 1.3743 9.1928 1.2893 C 0 0 0 0 0 0 -0.7409 9.2546 0.0185 C 0 0 0 0 0 0 -1.0359 7.7999 0.4439 C 0 0 0 0 0 0 0.3338 11.4128 0.7075 C 0 0 0 0 0 0 1.4958 11.7451 -0.2565 C 0 0 0 0 0 0 1.3784 10.9834 -1.4391 O 0 0 0 0 0 0 6.7776 1.9407 -1.0042 H 0 0 0 0 0 0 5.3701 2.5572 -2.9576 H 0 0 0 0 0 0 3.0797 3.4412 -2.6136 H 0 0 0 0 0 0 3.6009 3.0878 1.6615 H 0 0 0 0 0 0 5.8902 2.2078 1.3016 H 0 0 0 0 0 0 2.5685 5.7842 0.3031 H 0 0 0 0 0 0 1.6521 1.2435 -1.0061 H 0 0 0 0 0 0 -0.4345 -0.0430 -1.3349 H 0 0 0 0 0 0 -2.6429 1.0257 -0.9618 H 0 0 0 0 0 0 -2.7862 3.3824 -0.2592 H 0 0 0 0 0 0 0.5808 7.7336 2.6903 H 0 0 0 0 0 0 2.0031 7.1983 1.8572 H 0 0 0 0 0 0 2.0122 9.1677 0.4037 H 0 0 0 0 0 0 1.9464 9.6936 2.0729 H 0 0 0 0 0 0 -0.2744 9.2332 -0.9663 H 0 0 0 0 0 0 -1.6815 9.7952 -0.1035 H 0 0 0 0 0 0 -1.5804 7.3107 -0.3661 H 0 0 0 0 0 0 -1.6966 7.7815 1.3122 H 0 0 0 0 0 0 -0.5939 11.8424 0.3236 H 0 0 0 0 0 0 0.5204 11.9293 1.6510 H 0 0 0 0 0 0 1.4689 12.8070 -0.5116 H 0 0 0 0 0 0 2.4702 11.5660 0.2017 H 0 0 0 0 0 0 1.9007 11.3917 -2.1253 H 0 0 0 0 0 0 -0.6968 4.9803 0.1596 N 0 3 0 0 0 0 -1.6353 5.3431 0.3140 H 0 0 0 0 0 0 0.1306 9.9591 1.0016 N 0 3 0 0 0 0 -0.4018 9.9705 1.8610 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 16 1 0 0 0 9 47 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 47 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 49 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03414711 > 101.298 > 8.28419e-05 > 1 > ZINC03414711-1282 $$$$ ZINC03414787 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 4.9768 -3.3381 -1.4702 C 0 0 0 0 0 0 5.2313 -1.8188 -1.5040 C 0 0 1 0 0 0 5.9752 -1.5481 -0.7521 H 0 0 0 0 0 0 5.7748 -1.3512 -2.8584 C 0 0 0 0 0 0 5.1464 -0.4648 -3.4354 O 0 0 0 0 0 0 6.9022 -1.9260 -3.3127 N 0 0 0 0 0 0 7.6036 -1.6806 -4.5254 C 0 0 0 0 0 0 8.5220 -2.6629 -4.9482 C 0 0 0 0 0 0 9.2689 -2.4895 -6.1289 C 0 0 0 0 0 0 9.1226 -1.3222 -6.9158 C 0 0 0 0 0 0 8.2091 -0.3361 -6.4787 C 0 0 0 0 0 0 7.4602 -0.5054 -5.2991 C 0 0 0 0 0 0 9.9203 -1.0955 -8.2136 C 0 0 0 0 0 0 10.7787 0.1772 -8.0752 C 0 0 0 0 0 0 10.8686 -2.2667 -8.5503 C 0 0 0 0 0 0 8.9450 -0.9286 -9.3956 C 0 0 0 0 0 0 3.7385 -0.6421 0.1321 C 0 0 0 0 0 0 2.4229 0.0997 0.1933 C 0 0 0 0 0 0 1.2300 -0.5952 0.4899 C 0 0 0 0 0 0 0.0024 0.0940 0.5228 C 0 0 0 0 0 0 -0.0376 1.4762 0.2594 C 0 0 0 0 0 0 1.1501 2.1722 -0.0343 C 0 0 0 0 0 0 2.3797 1.4867 -0.0677 C 0 0 0 0 0 0 4.5489 -3.6528 -0.5174 H 0 0 0 0 0 0 4.2937 -3.6534 -2.2615 H 0 0 0 0 0 0 5.9017 -3.9026 -1.5995 H 0 0 0 0 0 0 7.2874 -2.6770 -2.7606 H 0 0 0 0 0 0 8.6665 -3.5697 -4.3794 H 0 0 0 0 0 0 9.9536 -3.2746 -6.4103 H 0 0 0 0 0 0 8.0760 0.5705 -7.0505 H 0 0 0 0 0 0 6.7908 0.2914 -5.0142 H 0 0 0 0 0 0 11.4689 0.0970 -7.2346 H 0 0 0 0 0 0 11.3749 0.3547 -8.9711 H 0 0 0 0 0 0 10.1728 1.0689 -7.9158 H 0 0 0 0 0 0 10.3234 -3.2004 -8.6930 H 0 0 0 0 0 0 11.4173 -2.0778 -9.4739 H 0 0 0 0 0 0 11.6127 -2.4226 -7.7683 H 0 0 0 0 0 0 8.2896 -0.0666 -9.2721 H 0 0 0 0 0 0 9.4792 -0.7889 -10.3361 H 0 0 0 0 0 0 8.3097 -1.8079 -9.5088 H 0 0 0 0 0 0 4.5445 0.0070 0.4797 H 0 0 0 0 0 0 3.7079 -1.5063 0.7982 H 0 0 0 0 0 0 1.2372 -1.6552 0.7028 H 0 0 0 0 0 0 -0.9130 -0.4332 0.7551 H 0 0 0 0 0 0 -0.9807 2.0051 0.2886 H 0 0 0 0 0 0 1.1135 3.2355 -0.2296 H 0 0 0 0 0 0 3.2797 2.0434 -0.2900 H 0 0 0 0 0 0 3.9803 -1.0707 -1.2556 N 0 3 0 0 0 0 3.1888 -1.5805 -1.6170 H 0 0 0 0 0 0 4.0718 -0.2507 -1.8523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03414787 > 2_S_48_4_1_3 > -7.89511 > 0.000105489 > 1 > 2_S_48_4_1_3 > 2_S_48_4_1_3 > ZINC03414787-1283 $$$$ ZINC03416595 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.0599 8.0649 0.9335 C 0 0 0 0 0 0 1.0221 7.4669 0.0050 C 0 0 1 0 0 0 1.0914 6.3974 0.2113 H 0 0 0 0 0 0 0.6504 7.5637 -1.4815 C 0 0 0 0 0 0 1.4993 8.0223 -2.2444 O 0 0 0 0 0 0 -0.5554 7.1042 -1.8627 N 0 0 0 0 0 0 -1.1283 7.0905 -3.1656 C 0 0 0 0 0 0 -2.1964 6.1957 -3.3943 C 0 0 0 0 0 0 -2.8243 6.1375 -4.6535 C 0 0 0 0 0 0 -2.3962 6.9809 -5.6960 C 0 0 0 0 0 0 -1.3412 7.8884 -5.4765 C 0 0 0 0 0 0 -0.7128 7.9468 -4.2155 C 0 0 0 0 0 0 -0.9002 8.7701 -6.5452 C 0 0 0 0 0 0 -0.5472 9.4728 -7.3921 N 0 0 0 0 0 0 3.2670 7.3210 1.1086 C 0 0 0 0 0 0 4.7139 7.8358 1.0240 C 0 0 0 0 0 0 4.7999 9.3551 1.2778 C 0 0 0 0 0 0 3.8452 10.0854 0.3166 C 0 0 0 0 0 0 2.4106 9.5425 0.4300 C 0 0 0 0 0 0 6.2401 9.8992 1.1672 C 0 0 0 0 0 0 7.2010 9.2210 2.1263 C 0 0 0 0 0 0 7.1612 9.5303 3.5025 C 0 0 0 0 0 0 8.0446 8.8947 4.3963 C 0 0 0 0 0 0 8.9721 7.9494 3.9180 C 0 0 0 0 0 0 9.0183 7.6419 2.5448 C 0 0 0 0 0 0 8.1357 8.2768 1.6496 C 0 0 0 0 0 0 -0.3028 9.0978 0.6785 H 0 0 0 0 0 0 -0.9904 7.4985 0.8736 H 0 0 0 0 0 0 0.2521 8.0400 1.9783 H 0 0 0 0 0 0 -1.1266 6.6749 -1.1502 H 0 0 0 0 0 0 -2.5461 5.5358 -2.6132 H 0 0 0 0 0 0 -3.6371 5.4449 -4.8229 H 0 0 0 0 0 0 -2.8814 6.9331 -6.6620 H 0 0 0 0 0 0 0.0816 8.6659 -4.0801 H 0 0 0 0 0 0 2.8960 7.4107 2.1314 H 0 0 0 0 0 0 3.2600 6.2577 0.8625 H 0 0 0 0 0 0 5.1391 7.5993 0.0468 H 0 0 0 0 0 0 5.3227 7.2968 1.7527 H 0 0 0 0 0 0 4.4604 9.5450 2.2981 H 0 0 0 0 0 0 4.1999 9.9863 -0.7113 H 0 0 0 0 0 0 3.8479 11.1555 0.5332 H 0 0 0 0 0 0 1.7776 10.0594 -0.2938 H 0 0 0 0 0 0 2.0141 9.7712 1.4208 H 0 0 0 0 0 0 6.6129 9.7886 0.1476 H 0 0 0 0 0 0 6.2551 10.9706 1.3750 H 0 0 0 0 0 0 6.4598 10.2600 3.8806 H 0 0 0 0 0 0 8.0179 9.1366 5.4493 H 0 0 0 0 0 0 9.6545 7.4667 4.6034 H 0 0 0 0 0 0 9.7377 6.9232 2.1785 H 0 0 0 0 0 0 8.1871 8.0358 0.5976 H 0 0 0 0 0 0 2.3766 8.0725 0.1860 N 0 3 0 0 0 0 2.7536 7.9656 -0.7540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 3 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03416595 > 2_S_51_4_1_3 > 38.4747 > 7.18007e-05 > 1 > 2_S_51_4_1_3 > 2_S_51_4_1_3 > ZINC03416595-1284 $$$$ ZINC03416598 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.9874 6.0838 -0.1503 C 0 0 0 0 0 0 1.1417 7.6000 -0.3981 C 0 0 2 0 0 0 0.6986 8.1002 0.4649 H 0 0 0 0 0 0 0.3106 8.0484 -1.6201 C 0 0 0 0 0 0 0.8834 8.5521 -2.5803 O 0 0 0 0 0 0 -1.0236 7.8833 -1.5435 N 0 0 0 0 0 0 -2.0152 8.2008 -2.5143 C 0 0 0 0 0 0 -3.3421 8.3571 -2.0574 C 0 0 0 0 0 0 -4.3801 8.6548 -2.9615 C 0 0 0 0 0 0 -4.1033 8.7904 -4.3349 C 0 0 0 0 0 0 -2.7863 8.6216 -4.8058 C 0 0 0 0 0 0 -1.7473 8.3228 -3.9005 C 0 0 0 0 0 0 -2.4948 8.7503 -6.2243 C 0 0 0 0 0 0 -2.2600 8.8517 -7.3514 N 0 0 0 0 0 0 3.4454 7.3998 -1.4727 C 0 0 0 0 0 0 4.9308 7.6845 -1.1933 C 0 0 0 0 0 0 5.2087 9.1988 -1.0890 C 0 0 0 0 0 0 4.2704 9.8203 -0.0384 C 0 0 0 0 0 0 2.7961 9.4940 -0.3364 C 0 0 0 0 0 0 6.6885 9.5204 -0.7881 C 0 0 0 0 0 0 7.6442 8.9106 -1.7969 C 0 0 0 0 0 0 8.4477 7.8058 -1.4411 C 0 0 0 0 0 0 9.3245 7.2363 -2.3846 C 0 0 0 0 0 0 9.4033 7.7689 -3.6855 C 0 0 0 0 0 0 8.6070 8.8738 -4.0426 C 0 0 0 0 0 0 7.7299 9.4446 -3.1003 C 0 0 0 0 0 0 1.5921 5.7471 0.6925 H 0 0 0 0 0 0 -0.0463 5.8230 0.0825 H 0 0 0 0 0 0 1.2663 5.4913 -1.0232 H 0 0 0 0 0 0 -1.3904 7.5221 -0.6761 H 0 0 0 0 0 0 -3.5845 8.2591 -1.0089 H 0 0 0 0 0 0 -5.3926 8.7796 -2.6032 H 0 0 0 0 0 0 -4.9035 9.0190 -5.0263 H 0 0 0 0 0 0 -0.7532 8.1835 -4.2997 H 0 0 0 0 0 0 3.3045 6.3201 -1.5110 H 0 0 0 0 0 0 3.1980 7.7784 -2.4650 H 0 0 0 0 0 0 5.5270 7.2480 -1.9973 H 0 0 0 0 0 0 5.2489 7.1813 -0.2788 H 0 0 0 0 0 0 4.9719 9.6462 -2.0569 H 0 0 0 0 0 0 4.4056 10.9037 -0.0200 H 0 0 0 0 0 0 4.5391 9.4671 0.9588 H 0 0 0 0 0 0 2.5028 9.9821 -1.2675 H 0 0 0 0 0 0 2.1710 9.9219 0.4490 H 0 0 0 0 0 0 6.8453 10.6005 -0.7834 H 0 0 0 0 0 0 6.9578 9.1757 0.2115 H 0 0 0 0 0 0 8.4026 7.3898 -0.4451 H 0 0 0 0 0 0 9.9434 6.3937 -2.1105 H 0 0 0 0 0 0 10.0805 7.3350 -4.4077 H 0 0 0 0 0 0 8.6750 9.2864 -5.0393 H 0 0 0 0 0 0 7.1289 10.2963 -3.3850 H 0 0 0 0 0 0 2.5847 8.0201 -0.4213 N 0 3 0 0 0 0 2.9564 7.6641 0.4459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 3 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03416598 > 2_R_51_4_1_3 > 44.7275 > 6.25036e-05 > 1 > 2_R_51_4_1_3 > 2_R_51_4_1_3 > ZINC03416598-1285 $$$$ ZINC03416959 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.0770 2.9231 8.7287 C 0 0 0 0 0 0 -3.1351 2.3223 7.7896 C 0 0 0 0 0 0 -3.8136 1.0946 8.4175 C 0 0 0 0 0 0 -4.1624 3.3696 7.3583 C 0 0 0 0 0 0 -4.9671 3.9835 8.3443 C 0 0 0 0 0 0 -5.9234 4.9515 7.9926 C 0 0 0 0 0 0 -6.0840 5.3155 6.6457 C 0 0 0 0 0 0 -5.2900 4.7114 5.6537 C 0 0 0 0 0 0 -4.3212 3.7321 5.9953 C 0 0 0 0 0 0 -3.5190 3.1085 5.0617 O 0 0 0 0 0 0 -3.6662 3.4523 3.6943 C 0 0 0 0 0 0 -2.6566 2.5888 2.9272 C 0 0 2 0 0 0 -1.6863 2.6368 3.4260 H 0 0 0 0 0 0 -2.5155 2.9885 1.4496 C 0 0 0 0 0 0 -0.3940 1.7485 0.9221 C 0 0 0 0 0 0 0.0898 0.9128 -0.2593 C 0 0 0 0 0 0 -0.7989 1.3785 -1.4129 C 0 0 0 0 0 0 -2.1057 1.8579 -0.7539 C 0 0 1 0 0 0 -2.3086 2.8688 -1.1140 H 0 0 0 0 0 0 -3.2854 0.9886 -1.0497 C 0 0 0 0 0 0 -4.4190 1.3235 -1.7484 C 0 0 0 0 0 0 -5.3629 0.2584 -1.8290 C 0 0 0 0 0 0 -4.9399 -0.8751 -1.1873 C 0 0 0 0 0 0 -3.3686 -0.6607 -0.4727 S 0 0 0 0 0 0 -3.1199 1.2511 2.9337 O 0 0 0 0 0 0 -1.3158 2.1862 8.9866 H 0 0 0 0 0 0 -1.5717 3.7670 8.2582 H 0 0 0 0 0 0 -2.5157 3.2792 9.6611 H 0 0 0 0 0 0 -2.5989 1.9644 6.9120 H 0 0 0 0 0 0 -4.5303 0.6486 7.7273 H 0 0 0 0 0 0 -3.0818 0.3278 8.6731 H 0 0 0 0 0 0 -4.3510 1.3508 9.3308 H 0 0 0 0 0 0 -4.8541 3.7127 9.3841 H 0 0 0 0 0 0 -6.5325 5.4135 8.7569 H 0 0 0 0 0 0 -6.8193 6.0596 6.3748 H 0 0 0 0 0 0 -5.4526 5.0251 4.6350 H 0 0 0 0 0 0 -3.4325 4.5096 3.5565 H 0 0 0 0 0 0 -4.6840 3.2741 3.3411 H 0 0 0 0 0 0 -1.9871 3.9364 1.3362 H 0 0 0 0 0 0 -3.5142 3.1306 1.0311 H 0 0 0 0 0 0 -0.1717 1.2766 1.8808 H 0 0 0 0 0 0 0.0910 2.7263 0.9043 H 0 0 0 0 0 0 -0.0850 -0.1471 -0.0637 H 0 0 0 0 0 0 1.1543 1.0392 -0.4642 H 0 0 0 0 0 0 -0.3185 2.2164 -1.9214 H 0 0 0 0 0 0 -0.9541 0.6006 -2.1632 H 0 0 0 0 0 0 -4.6102 2.2829 -2.2092 H 0 0 0 0 0 0 -6.3062 0.3573 -2.3498 H 0 0 0 0 0 0 -5.4543 -1.8245 -1.0979 H 0 0 0 0 0 0 -3.4308 1.0645 3.8171 H 0 0 0 0 0 0 -1.8470 1.8982 0.7027 N 0 3 2 0 0 0 -2.2879 1.0686 1.0939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 51 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03416959 > 12_S_25_11_14_13 > 18_S_51_20_17_19 > 51_S_18_14_15_52 > 33.0828 > 8.07326e-05 > 1 > 12_S_25_11_14_13 > 18_S_51_20_17_19 > 51_S_18_14_15_52 > 12_S_25_11_14_13 > 18_S_51_20_17_19 > 51_S_18_14_15_52 > ZINC03416959-1286 $$$$ ZINC03417167 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.8247 -0.7230 -3.1066 C 0 0 0 0 0 0 -0.5862 0.7056 -2.5623 C 0 0 1 0 0 0 0.4919 0.8507 -2.4743 H 0 0 0 0 0 0 -1.0550 1.8028 -3.5270 C 0 0 0 0 0 0 -1.7299 2.7142 -3.0502 O 0 0 0 0 0 0 -0.6845 1.7075 -4.8164 N 0 0 0 0 0 0 -0.9909 2.5777 -5.8997 C 0 0 0 0 0 0 -1.3848 3.9287 -5.7371 C 0 0 0 0 0 0 -1.6536 4.7321 -6.8617 C 0 0 0 0 0 0 -1.5254 4.2025 -8.1602 C 0 0 0 0 0 0 -1.7945 5.0057 -9.2874 C 0 0 0 0 0 0 -1.6611 4.4704 -10.5832 C 0 0 0 0 0 0 -1.2581 3.1322 -10.7557 C 0 0 0 0 0 0 -0.9878 2.3258 -9.6329 C 0 0 0 0 0 0 -1.1205 2.8567 -8.3325 C 0 0 0 0 0 0 -0.8519 2.0551 -7.2042 C 0 0 0 0 0 0 -2.5198 0.2770 -0.9951 C 0 0 0 0 0 0 -0.2746 0.9145 -0.0933 C 0 0 0 0 0 0 -0.8485 1.5509 1.1628 C 0 0 0 0 0 0 -0.7399 2.9454 1.3475 C 0 0 0 0 0 0 -1.2616 3.5532 2.5040 C 0 0 0 0 0 0 -1.9007 2.7704 3.4941 C 0 0 0 0 0 0 -2.0049 1.3791 3.3018 C 0 0 0 0 0 0 -1.4832 0.7535 2.1427 C 0 0 0 0 0 0 -1.5768 -0.6000 1.8937 O 0 0 0 0 0 0 -2.0987 -1.4352 2.9212 C 0 0 0 0 0 0 -2.4430 3.2772 4.6536 O 0 0 0 0 0 0 -2.3247 4.6711 4.9028 C 0 0 0 0 0 0 -0.5531 -1.4808 -2.3705 H 0 0 0 0 0 0 -1.8628 -0.8924 -3.3974 H 0 0 0 0 0 0 -0.2143 -0.9171 -3.9896 H 0 0 0 0 0 0 -0.1734 0.8795 -5.0821 H 0 0 0 0 0 0 -1.4823 4.3838 -4.7635 H 0 0 0 0 0 0 -1.9560 5.7601 -6.7228 H 0 0 0 0 0 0 -2.1037 6.0340 -9.1664 H 0 0 0 0 0 0 -1.8679 5.0876 -11.4461 H 0 0 0 0 0 0 -1.1565 2.7247 -11.7516 H 0 0 0 0 0 0 -0.6797 1.3010 -9.7806 H 0 0 0 0 0 0 -0.5440 1.0310 -7.3554 H 0 0 0 0 0 0 -3.0549 0.7211 -0.1551 H 0 0 0 0 0 0 -3.1808 0.3683 -1.8582 H 0 0 0 0 0 0 -2.3789 -0.7826 -0.7768 H 0 0 0 0 0 0 0.0282 -0.1166 0.0973 H 0 0 0 0 0 0 0.6414 1.4550 -0.3376 H 0 0 0 0 0 0 -0.2501 3.5675 0.6117 H 0 0 0 0 0 0 -1.1582 4.6230 2.6131 H 0 0 0 0 0 0 -2.5021 0.8129 4.0753 H 0 0 0 0 0 0 -2.0467 -2.4764 2.6028 H 0 0 0 0 0 0 -1.5216 -1.3454 3.8430 H 0 0 0 0 0 0 -3.1454 -1.2078 3.1281 H 0 0 0 0 0 0 -1.2799 4.9802 4.9563 H 0 0 0 0 0 0 -2.8377 5.2581 4.1399 H 0 0 0 0 0 0 -2.7858 4.9052 5.8624 H 0 0 0 0 0 0 -1.2228 0.9673 -1.2355 N 0 3 1 0 0 0 -1.4791 1.9474 -1.3473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 54 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03417167 > 2_S_54_4_1_3 > 54_S_2_18_17_55 > 18.2458 > 0.000130302 > 1 > 2_S_54_4_1_3 > 54_S_2_18_17_55 > 2_S_54_4_1_3 > 54_S_2_18_17_55 > ZINC03417167-1287 $$$$ ZINC03417580 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 13.4720 6.4909 -0.8621 C 0 0 0 0 0 0 12.2839 6.6926 -1.6142 O 0 0 0 0 0 0 11.0890 6.2696 -1.0787 C 0 0 0 0 0 0 9.9438 6.4243 -1.8825 C 0 0 0 0 0 0 8.6767 6.0228 -1.4213 C 0 0 0 0 0 0 8.5348 5.4587 -0.1354 C 0 0 0 0 0 0 9.6804 5.2960 0.6764 C 0 0 0 0 0 0 10.9470 5.6984 0.2094 C 0 0 0 0 0 0 7.1535 5.0365 0.3635 C 0 0 1 0 0 0 6.4418 5.2287 -0.4414 H 0 0 0 0 0 0 7.1214 3.5062 0.6651 C 0 0 0 0 0 0 7.6146 2.7052 -0.4514 N 0 0 0 0 0 0 7.0129 2.6213 -1.6411 C 0 0 0 0 0 0 5.9767 3.2340 -1.8917 O 0 0 0 0 0 0 7.6827 1.7708 -2.6402 C 0 0 0 0 0 0 7.3342 1.4694 -3.9355 C 0 0 0 0 0 0 8.3537 0.6003 -4.4418 C 0 0 0 0 0 0 8.6303 -0.0735 -5.6528 C 0 0 0 0 0 0 9.7850 -0.8769 -5.7848 C 0 0 0 0 0 0 10.6862 -1.0225 -4.7086 C 0 0 0 0 0 0 10.4341 -0.3618 -3.4904 C 0 0 0 0 0 0 9.2806 0.4304 -3.3833 C 0 0 0 0 0 0 8.8598 1.1514 -2.2857 O 0 0 0 0 0 0 5.4156 5.4938 2.1178 C 0 0 0 0 0 0 5.0501 6.3658 3.3330 C 0 0 0 0 0 0 5.0162 7.8519 2.9659 C 0 0 0 0 0 0 6.3506 8.2562 2.3334 C 0 0 0 0 0 0 6.6870 7.3599 1.1293 C 0 0 0 0 0 0 14.3259 6.8515 -1.4358 H 0 0 0 0 0 0 13.4491 7.0457 0.0767 H 0 0 0 0 0 0 13.6387 5.4331 -0.6543 H 0 0 0 0 0 0 10.0471 6.8515 -2.8707 H 0 0 0 0 0 0 7.8235 6.1450 -2.0749 H 0 0 0 0 0 0 9.6135 4.8544 1.6599 H 0 0 0 0 0 0 11.8018 5.5568 0.8544 H 0 0 0 0 0 0 6.1096 3.1578 0.8762 H 0 0 0 0 0 0 7.7282 3.2680 1.5392 H 0 0 0 0 0 0 8.4703 2.1706 -0.3667 H 0 0 0 0 0 0 6.4609 1.8200 -4.4645 H 0 0 0 0 0 0 7.9508 0.0267 -6.4862 H 0 0 0 0 0 0 9.9813 -1.3863 -6.7193 H 0 0 0 0 0 0 11.5671 -1.6408 -4.8212 H 0 0 0 0 0 0 11.1104 -0.4608 -2.6558 H 0 0 0 0 0 0 4.6194 5.5385 1.3715 H 0 0 0 0 0 0 5.4598 4.4648 2.4723 H 0 0 0 0 0 0 5.7644 6.2027 4.1421 H 0 0 0 0 0 0 4.0775 6.0640 3.7271 H 0 0 0 0 0 0 4.8186 8.4572 3.8528 H 0 0 0 0 0 0 4.1966 8.0493 2.2721 H 0 0 0 0 0 0 7.1471 8.2031 3.0779 H 0 0 0 0 0 0 6.3053 9.3003 2.0169 H 0 0 0 0 0 0 7.6507 7.6874 0.7370 H 0 0 0 0 0 0 5.9595 7.5237 0.3316 H 0 0 0 0 0 0 6.7105 5.9095 1.4980 N 0 3 0 0 0 0 7.4209 5.8165 2.2087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 54 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03417580 > 9_S_54_11_6_10 > 26.5864 > 0.000112612 > 1 > 9_S_54_11_6_10 > 9_S_54_11_6_10 > ZINC03417580-1288 $$$$ ZINC03417583 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.0925 -5.3133 3.6426 C 0 0 0 0 0 0 -0.0509 -4.5450 3.0565 O 0 0 0 0 0 0 -0.2670 -3.2027 2.8444 C 0 0 0 0 0 0 0.8040 -2.4649 2.3067 C 0 0 0 0 0 0 0.6778 -1.0867 2.0528 C 0 0 0 0 0 0 -0.5341 -0.4166 2.3283 C 0 0 0 0 0 0 -1.6114 -1.1528 2.8758 C 0 0 0 0 0 0 -1.4806 -2.5321 3.1299 C 0 0 0 0 0 0 -0.6515 1.0790 2.0290 C 0 0 2 0 0 0 0.3623 1.4782 2.1005 H 0 0 0 0 0 0 -1.4624 1.8553 3.1069 C 0 0 0 0 0 0 -1.2465 3.3041 3.1133 N 0 0 0 0 0 0 -1.5512 4.1816 2.1547 C 0 0 0 0 0 0 -1.9554 3.8226 1.0492 O 0 0 0 0 0 0 -1.3406 5.6000 2.4893 C 0 0 0 0 0 0 -1.5651 6.7372 1.7502 C 0 0 0 0 0 0 -1.1773 7.8429 2.5750 C 0 0 0 0 0 0 -1.1412 9.2512 2.4654 C 0 0 0 0 0 0 -0.6729 10.0465 3.5351 C 0 0 0 0 0 0 -0.2316 9.4497 4.7354 C 0 0 0 0 0 0 -0.2572 8.0479 4.8707 C 0 0 0 0 0 0 -0.7268 7.2793 3.7949 C 0 0 0 0 0 0 -0.8295 5.9055 3.7292 O 0 0 0 0 0 0 -2.3732 0.5911 0.2412 C 0 0 0 0 0 0 -2.9286 1.1275 -1.0894 C 0 0 0 0 0 0 -1.8664 1.0632 -2.1957 C 0 0 0 0 0 0 -0.5907 1.7907 -1.7488 C 0 0 0 0 0 0 -0.0825 1.2478 -0.4013 C 0 0 0 0 0 0 -0.7563 -6.3435 3.7609 H 0 0 0 0 0 0 -1.3573 -4.9383 4.6321 H 0 0 0 0 0 0 -1.9815 -5.3282 3.0108 H 0 0 0 0 0 0 1.7358 -2.9707 2.0935 H 0 0 0 0 0 0 1.5295 -0.5584 1.6480 H 0 0 0 0 0 0 -2.5550 -0.6822 3.1103 H 0 0 0 0 0 0 -2.3258 -3.0594 3.5474 H 0 0 0 0 0 0 -2.5317 1.6512 3.0392 H 0 0 0 0 0 0 -1.1552 1.5055 4.0943 H 0 0 0 0 0 0 -0.9258 3.7395 3.9720 H 0 0 0 0 0 0 -1.9621 6.7929 0.7479 H 0 0 0 0 0 0 -1.4761 9.7265 1.5552 H 0 0 0 0 0 0 -0.6527 11.1242 3.4356 H 0 0 0 0 0 0 0.1240 10.0694 5.5483 H 0 0 0 0 0 0 0.0749 7.5741 5.7815 H 0 0 0 0 0 0 -3.1406 0.6898 1.0092 H 0 0 0 0 0 0 -2.1580 -0.4745 0.1410 H 0 0 0 0 0 0 -3.8074 0.5522 -1.3866 H 0 0 0 0 0 0 -3.2696 2.1572 -0.9641 H 0 0 0 0 0 0 -1.6382 0.0224 -2.4332 H 0 0 0 0 0 0 -2.2521 1.5087 -3.1146 H 0 0 0 0 0 0 0.1830 1.6829 -2.5113 H 0 0 0 0 0 0 -0.7882 2.8616 -1.6680 H 0 0 0 0 0 0 0.2450 0.2128 -0.5155 H 0 0 0 0 0 0 0.7921 1.8255 -0.0979 H 0 0 0 0 0 0 -1.1425 1.3311 0.6394 N 0 3 0 0 0 0 -1.4262 2.3144 0.6581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 54 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03417583 > 9_R_54_11_6_10 > 22.0906 > 9.82647e-05 > 1 > 9_R_54_11_6_10 > 9_R_54_11_6_10 > ZINC03417583-1289 $$$$ ZINC03418072 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.1801 5.3869 -0.1894 C 0 0 0 0 0 0 2.3440 4.3617 -0.9669 C 0 0 0 0 0 0 3.1198 3.0461 -1.1729 C 0 0 0 0 0 0 2.2810 2.0106 -1.9434 C 0 0 0 0 0 0 0.9297 1.7385 -1.2467 C 0 0 0 0 0 0 0.1566 3.0573 -1.0368 C 0 0 0 0 0 0 0.9948 4.0965 -0.2717 C 0 0 0 0 0 0 0.1127 0.6826 -1.9827 C 0 0 0 0 0 0 -0.3552 0.7849 -3.1161 O 0 0 0 0 0 0 -0.0294 -0.3835 -1.1961 N 0 0 0 0 0 0 0.5508 -0.1859 -0.0050 C 0 0 0 0 0 0 0.5560 -0.9859 0.9214 O 0 0 0 0 0 0 1.1079 1.0259 0.0066 N 0 0 0 0 0 0 -0.6188 -1.6479 -1.6403 C 0 0 0 0 0 0 -2.0206 -2.6259 -3.4264 C 0 0 0 0 0 0 -3.1121 -1.6497 -1.4445 C 0 0 0 0 0 0 -3.3037 -0.3396 -0.6692 C 0 0 0 0 0 0 -3.2740 0.6915 -1.6418 O 0 0 0 0 0 0 -3.3485 1.9971 -1.2125 C 0 0 0 0 0 0 -3.5548 2.3863 0.1357 C 0 0 0 0 0 0 -3.5924 3.7512 0.4821 C 0 0 0 0 0 0 -3.4291 4.7380 -0.5074 C 0 0 0 0 0 0 -3.2325 4.3594 -1.8479 C 0 0 0 0 0 0 -3.1947 2.9958 -2.1955 C 0 0 0 0 0 0 4.1169 5.6038 -0.7043 H 0 0 0 0 0 0 2.6447 6.3308 -0.0795 H 0 0 0 0 0 0 3.4277 5.0286 0.8104 H 0 0 0 0 0 0 2.1379 4.7889 -1.9502 H 0 0 0 0 0 0 3.4226 2.6368 -0.2082 H 0 0 0 0 0 0 4.0431 3.2437 -1.7198 H 0 0 0 0 0 0 2.8529 1.0886 -2.0617 H 0 0 0 0 0 0 2.1009 2.3830 -2.9539 H 0 0 0 0 0 0 -0.1317 3.4728 -2.0044 H 0 0 0 0 0 0 -0.7712 2.8793 -0.4947 H 0 0 0 0 0 0 1.1638 3.7570 0.7510 H 0 0 0 0 0 0 0.4301 5.0268 -0.1912 H 0 0 0 0 0 0 1.6148 1.4044 0.7936 H 0 0 0 0 0 0 0.1308 -2.0762 -2.3093 H 0 0 0 0 0 0 -0.6817 -2.3614 -0.8154 H 0 0 0 0 0 0 -1.9763 -3.6377 -3.0196 H 0 0 0 0 0 0 -2.9523 -2.5254 -3.9856 H 0 0 0 0 0 0 -1.2065 -2.5103 -4.1442 H 0 0 0 0 0 0 -4.0132 -1.8080 -2.0400 H 0 0 0 0 0 0 -3.0473 -2.4962 -0.7587 H 0 0 0 0 0 0 -4.2607 -0.3501 -0.1446 H 0 0 0 0 0 0 -2.5146 -0.2060 0.0719 H 0 0 0 0 0 0 -3.6911 1.6688 0.9304 H 0 0 0 0 0 0 -3.7520 4.0459 1.5100 H 0 0 0 0 0 0 -3.4618 5.7854 -0.2399 H 0 0 0 0 0 0 -3.1126 5.1166 -2.6101 H 0 0 0 0 0 0 -3.0390 2.7190 -3.2285 H 0 0 0 0 0 0 -1.9302 -1.6075 -2.3513 N 0 3 1 0 0 0 -1.9649 -0.7109 -2.8329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 52 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03418072 > 52_S_14_16_15_53 > 18.8813 > 0.000105955 > 1 > 52_S_14_16_15_53 > 52_S_14_16_15_53 > ZINC03418072-1290 $$$$ ZINC03419702 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.8874 3.6790 3.1810 C 0 0 0 0 0 0 -3.8352 2.5038 2.2016 C 0 0 0 0 0 0 -3.8091 1.2893 2.9362 O 0 0 0 0 0 0 -3.8104 0.1146 2.2949 C 0 0 0 0 0 0 -3.6942 0.0215 1.0735 O 0 0 0 0 0 0 -3.7773 -1.0734 3.2197 C 0 0 0 0 0 0 -4.3925 -1.0681 4.5133 C 0 0 0 0 0 0 -4.1577 -2.1692 5.3851 C 0 0 0 0 0 0 -4.6434 -2.1926 6.7178 C 0 0 0 0 0 0 -4.3968 -3.2964 7.5549 C 0 0 0 0 0 0 -3.6599 -4.3913 7.0761 C 0 0 0 0 0 0 -3.1661 -4.3703 5.7601 C 0 0 0 0 0 0 -3.4035 -3.2746 4.9112 C 0 0 0 0 0 0 -2.9012 -3.3069 3.6641 N 0 0 0 0 0 0 -3.1012 -2.2683 2.8374 C 0 0 0 0 0 0 -2.4772 -2.5124 1.4650 C 0 0 0 0 0 0 -0.1258 -2.0849 2.1208 C 0 0 0 0 0 0 -0.9171 -1.5083 -0.1628 C 0 0 0 0 0 0 0.0132 -0.3573 -0.3576 C 0 0 0 0 0 0 1.3248 -0.3856 -0.7627 C 0 0 0 0 0 0 1.9175 0.9093 -0.8214 C 0 0 0 0 0 0 1.0506 1.9064 -0.4604 C 0 0 0 0 0 0 -0.5181 1.2775 -0.0477 S 0 0 0 0 0 0 -5.3297 0.0575 4.9685 C 0 0 0 0 0 0 -3.9106 4.6290 2.6464 H 0 0 0 0 0 0 -4.7784 3.6295 3.8077 H 0 0 0 0 0 0 -3.0160 3.6868 3.8362 H 0 0 0 0 0 0 -2.9480 2.5784 1.5714 H 0 0 0 0 0 0 -4.7074 2.5231 1.5461 H 0 0 0 0 0 0 -5.1971 -1.3700 7.1417 H 0 0 0 0 0 0 -4.7733 -3.3032 8.5702 H 0 0 0 0 0 0 -3.4725 -5.2417 7.7174 H 0 0 0 0 0 0 -2.6004 -5.2124 5.3930 H 0 0 0 0 0 0 -3.2345 -2.3389 0.6998 H 0 0 0 0 0 0 -2.2064 -3.5643 1.3474 H 0 0 0 0 0 0 0.7117 -1.3924 2.0258 H 0 0 0 0 0 0 -0.3989 -2.1015 3.1769 H 0 0 0 0 0 0 0.2294 -3.0810 1.8527 H 0 0 0 0 0 0 -1.8168 -1.3189 -0.7517 H 0 0 0 0 0 0 -0.4799 -2.4289 -0.5540 H 0 0 0 0 0 0 1.8828 -1.2750 -1.0227 H 0 0 0 0 0 0 2.9441 1.0640 -1.1270 H 0 0 0 0 0 0 1.2378 2.9732 -0.4265 H 0 0 0 0 0 0 -6.1542 -0.3192 5.5724 H 0 0 0 0 0 0 -4.7859 0.8032 5.5495 H 0 0 0 0 0 0 -5.8241 0.5548 4.1352 H 0 0 0 0 0 0 -1.2710 -1.6751 1.2660 N 0 3 1 0 0 0 -1.5578 -0.7541 1.5679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 47 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 47 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03419702 > 47_R_18_16_17_48 > -13.8784 > 6.39056e-05 > 1 > 47_R_18_16_17_48 > 47_R_18_16_17_48 > ZINC03419702-1291 $$$$ ZINC03420614 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -3.2245 3.7432 -1.7604 C 0 0 0 0 0 0 -2.6883 4.2002 -0.3829 C 0 0 1 0 0 0 -3.3316 3.7636 0.3831 H 0 0 0 0 0 0 -1.2830 3.6629 -0.0819 C 0 0 0 0 0 0 -0.4472 4.4777 0.3070 O 0 0 0 0 0 0 -1.0617 2.3461 -0.2452 N 0 0 0 0 0 0 0.1385 1.6136 -0.0294 C 0 0 0 0 0 0 0.2561 0.3595 -0.6655 C 0 0 0 0 0 0 1.4070 -0.4334 -0.4857 C 0 0 0 0 0 0 2.4624 0.0107 0.3445 C 0 0 0 0 0 0 2.3362 1.2599 0.9911 C 0 0 0 0 0 0 1.1874 2.0538 0.8124 C 0 0 0 0 0 0 3.6985 -0.7975 0.5626 C 0 0 0 0 0 0 4.6214 -0.4336 1.2881 O 0 0 0 0 0 0 3.8115 -2.1378 -0.1552 C 0 0 0 0 0 0 -2.4370 6.4931 -1.4310 C 0 0 0 0 0 0 -3.6858 6.2133 0.7180 C 0 0 0 0 0 0 -3.3436 7.6098 1.2019 C 0 0 0 0 0 0 -2.3450 7.7953 2.1816 C 0 0 0 0 0 0 -2.0113 9.0924 2.6182 C 0 0 0 0 0 0 -2.6745 10.2231 2.0813 C 0 0 0 0 0 0 -3.6734 10.0263 1.1084 C 0 0 0 0 0 0 -4.0114 8.7324 0.6697 C 0 0 0 0 0 0 -2.4117 11.5241 2.4451 O 0 0 0 0 0 0 -1.4410 11.7601 3.4553 C 0 0 0 0 0 0 -4.1937 4.1920 -1.9815 H 0 0 0 0 0 0 -2.5436 3.9879 -2.5773 H 0 0 0 0 0 0 -3.3721 2.6627 -1.7877 H 0 0 0 0 0 0 -1.8188 1.8000 -0.6274 H 0 0 0 0 0 0 -0.5303 -0.0123 -1.3066 H 0 0 0 0 0 0 1.4626 -1.3849 -0.9944 H 0 0 0 0 0 0 3.1287 1.6157 1.6364 H 0 0 0 0 0 0 1.1407 2.9920 1.3442 H 0 0 0 0 0 0 3.7656 -1.9973 -1.2345 H 0 0 0 0 0 0 4.7625 -2.6118 0.0878 H 0 0 0 0 0 0 3.0080 -2.8050 0.1548 H 0 0 0 0 0 0 -3.3343 6.5259 -2.0505 H 0 0 0 0 0 0 -2.1627 7.5209 -1.1891 H 0 0 0 0 0 0 -1.6166 6.0928 -2.0286 H 0 0 0 0 0 0 -4.6600 6.2084 0.2255 H 0 0 0 0 0 0 -3.7786 5.5790 1.6017 H 0 0 0 0 0 0 -1.8236 6.9528 2.6145 H 0 0 0 0 0 0 -1.2425 9.1982 3.3695 H 0 0 0 0 0 0 -4.1868 10.8862 0.7005 H 0 0 0 0 0 0 -4.7877 8.6217 -0.0743 H 0 0 0 0 0 0 -1.7203 11.2848 4.3966 H 0 0 0 0 0 0 -0.4543 11.4086 3.1507 H 0 0 0 0 0 0 -1.3657 12.8320 3.6383 H 0 0 0 0 0 0 -2.6453 5.6836 -0.1994 N 0 3 1 0 0 0 -1.7631 5.7689 0.3064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 49 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 49 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03420614 > 2_S_49_4_1_3 > 49_S_2_17_16_50 > 21.7044 > 6.01561e-05 > 1 > 2_S_49_4_1_3 > 49_S_2_17_16_50 > 2_S_49_4_1_3 > 49_S_2_17_16_50 > ZINC03420614-1292 $$$$ ZINC03420988 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.8404 12.9866 3.1230 C 0 0 0 0 0 0 3.6377 12.0076 4.1123 C 0 0 0 0 0 0 4.2417 10.7418 3.9856 C 0 0 0 0 0 0 5.0555 10.4382 2.8719 C 0 0 0 0 0 0 5.2520 11.4306 1.8817 C 0 0 0 0 0 0 4.6483 12.6971 2.0084 C 0 0 0 0 0 0 5.6515 9.0941 2.7821 C 0 0 0 0 0 0 6.3688 8.6068 1.7533 C 0 0 0 0 0 0 6.9542 7.2077 1.7134 C 0 0 0 0 0 0 7.0828 5.1370 0.3822 C 0 0 0 0 0 0 6.4237 4.3083 -0.7313 C 0 0 0 0 0 0 5.0274 4.0093 -0.3890 N 0 0 0 0 0 0 4.2253 5.2210 -0.1654 C 0 0 0 0 0 0 4.8691 6.1024 0.9255 C 0 0 0 0 0 0 4.6537 2.7567 -0.0236 C 0 0 0 0 0 0 5.4884 1.9157 0.3017 O 0 0 0 0 0 0 3.2174 2.3884 -0.0066 C 0 0 0 0 0 0 2.5581 1.4501 0.7556 C 0 0 0 0 0 0 1.1894 1.4621 0.3347 C 0 0 0 0 0 0 -0.0040 0.7870 0.6762 C 0 0 0 0 0 0 -1.2150 1.0801 0.0099 C 0 0 0 0 0 0 -1.2560 2.0519 -1.0126 C 0 0 0 0 0 0 -0.0798 2.7376 -1.3738 C 0 0 0 0 0 0 1.1102 2.4293 -0.6970 C 0 0 0 0 0 0 2.3559 2.9839 -0.9002 O 0 0 0 0 0 0 3.3791 13.9596 3.2210 H 0 0 0 0 0 0 3.0192 12.2299 4.9705 H 0 0 0 0 0 0 4.0718 10.0070 4.7595 H 0 0 0 0 0 0 5.8695 11.2531 1.0158 H 0 0 0 0 0 0 4.8067 13.4522 1.2514 H 0 0 0 0 0 0 5.4839 8.4599 3.6423 H 0 0 0 0 0 0 6.5585 9.2233 0.8867 H 0 0 0 0 0 0 6.8573 6.7247 2.6881 H 0 0 0 0 0 0 8.0238 7.3060 1.5177 H 0 0 0 0 0 0 7.1579 4.5347 1.2905 H 0 0 0 0 0 0 8.1037 5.3898 0.0898 H 0 0 0 0 0 0 7.0093 3.4046 -0.9187 H 0 0 0 0 0 0 6.4401 4.8553 -1.6754 H 0 0 0 0 0 0 4.1438 5.7659 -1.1074 H 0 0 0 0 0 0 3.2014 5.0109 0.1435 H 0 0 0 0 0 0 4.7703 5.6058 1.8932 H 0 0 0 0 0 0 4.3096 7.0364 1.0010 H 0 0 0 0 0 0 2.9938 0.8106 1.5092 H 0 0 0 0 0 0 0.0101 0.0356 1.4519 H 0 0 0 0 0 0 -2.1195 0.5511 0.2814 H 0 0 0 0 0 0 -2.1883 2.2635 -1.5197 H 0 0 0 0 0 0 -0.0891 3.4776 -2.1588 H 0 0 0 0 0 0 6.3109 6.3766 0.6618 N 0 3 0 0 0 0 6.3452 6.9197 -0.1901 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03420988 > 70.8069 > 0.000106282 > 1 > ZINC03420988-1293 $$$$ ZINC03423467 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -9.7163 -3.8547 1.1987 C 0 0 0 0 0 0 -8.4013 -3.2028 1.6293 C 0 0 0 0 0 0 -7.5971 -3.0142 0.4738 O 0 0 0 0 0 0 -6.3526 -2.4443 0.6238 C 0 0 0 0 0 0 -5.5847 -2.2811 -0.5449 C 0 0 0 0 0 0 -4.2998 -1.7078 -0.4912 C 0 0 0 0 0 0 -3.7529 -1.2946 0.7418 C 0 0 0 0 0 0 -4.5252 -1.4417 1.9177 C 0 0 0 0 0 0 -5.8115 -2.0153 1.8607 C 0 0 0 0 0 0 -2.3908 -0.6711 0.7776 C 0 0 0 0 0 0 -1.9513 -0.0136 -0.1650 O 0 0 0 0 0 0 -1.6628 -0.9011 1.8751 N 0 0 0 0 0 0 -0.2600 -0.5404 2.1047 C 0 0 0 0 0 0 0.0527 0.9842 2.0649 C 0 0 1 0 0 0 -0.7497 1.4459 2.6439 H 0 0 0 0 0 0 1.3376 1.3352 2.7637 C 0 0 0 0 0 0 1.5622 2.4018 3.6005 C 0 0 0 0 0 0 2.8960 2.4563 4.1001 C 0 0 0 0 0 0 3.6758 1.4280 3.6434 C 0 0 0 0 0 0 2.7858 0.3638 2.5952 S 0 0 0 0 0 0 1.1326 1.2666 -0.1999 C 0 0 0 0 0 0 -0.3877 2.9976 0.6646 C 0 0 0 0 0 0 -10.2496 -3.2247 0.4865 H 0 0 0 0 0 0 -9.5366 -4.8189 0.7227 H 0 0 0 0 0 0 -10.3703 -4.0203 2.0549 H 0 0 0 0 0 0 -7.8916 -3.8463 2.3480 H 0 0 0 0 0 0 -8.6075 -2.2456 2.1107 H 0 0 0 0 0 0 -5.9922 -2.5998 -1.4939 H 0 0 0 0 0 0 -3.7355 -1.5909 -1.4059 H 0 0 0 0 0 0 -4.1527 -1.1099 2.8753 H 0 0 0 0 0 0 -6.3697 -2.1122 2.7797 H 0 0 0 0 0 0 -2.1007 -1.5010 2.5622 H 0 0 0 0 0 0 0.3790 -1.1031 1.4227 H 0 0 0 0 0 0 -0.0227 -0.9155 3.1019 H 0 0 0 0 0 0 0.8278 3.1447 3.8803 H 0 0 0 0 0 0 3.2331 3.2343 4.7726 H 0 0 0 0 0 0 4.7164 1.2260 3.8697 H 0 0 0 0 0 0 1.3665 0.2020 -0.2138 H 0 0 0 0 0 0 2.0276 1.8115 0.1046 H 0 0 0 0 0 0 0.9036 1.5554 -1.2268 H 0 0 0 0 0 0 -0.5475 3.3387 -0.3594 H 0 0 0 0 0 0 -1.3148 3.1762 1.2111 H 0 0 0 0 0 0 0.3955 3.6151 1.1074 H 0 0 0 0 0 0 -0.0198 1.5619 0.6881 N 0 3 0 0 0 0 -0.8094 1.0657 0.2612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 44 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 44 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03423467 > 14_S_44_16_13_15 > 5.45543 > 9.22257e-05 > 1 > 14_S_44_16_13_15 > 14_S_44_16_13_15 > ZINC03423467-1294 $$$$ ZINC03423470 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 1.8387 14.4229 -0.3883 C 0 0 0 0 0 0 1.5281 12.9255 -0.4145 C 0 0 0 0 0 0 2.5893 12.2379 0.2323 O 0 0 0 0 0 0 2.5193 10.8665 0.3350 C 0 0 0 0 0 0 3.5879 10.2240 0.9889 C 0 0 0 0 0 0 3.6048 8.8245 1.1422 C 0 0 0 0 0 0 2.5413 8.0391 0.6500 C 0 0 0 0 0 0 1.4721 8.6768 -0.0213 C 0 0 0 0 0 0 1.4583 10.0780 -0.1740 C 0 0 0 0 0 0 2.5844 6.5495 0.8074 C 0 0 0 0 0 0 3.6460 5.9278 0.8266 O 0 0 0 0 0 0 1.4069 5.9363 0.9650 N 0 0 0 0 0 0 1.1743 4.5241 1.2845 C 0 0 0 0 0 0 1.7058 3.5054 0.2341 C 0 0 2 0 0 0 1.4066 3.9214 -0.7301 H 0 0 0 0 0 0 1.0441 2.1587 0.3398 C 0 0 0 0 0 0 0.6085 1.3650 -0.6940 C 0 0 0 0 0 0 0.0254 0.1396 -0.2578 C 0 0 0 0 0 0 0.0172 0.0116 1.1051 C 0 0 0 0 0 0 0.7186 1.3988 1.8844 S 0 0 0 0 0 0 3.8064 2.6304 1.3282 C 0 0 0 0 0 0 3.7519 3.0170 -1.1013 C 0 0 0 0 0 0 1.9317 14.7845 0.6360 H 0 0 0 0 0 0 2.7750 14.6366 -0.9044 H 0 0 0 0 0 0 1.0493 14.9955 -0.8754 H 0 0 0 0 0 0 1.4303 12.5898 -1.4481 H 0 0 0 0 0 0 0.5835 12.7383 0.0985 H 0 0 0 0 0 0 4.4049 10.8173 1.3748 H 0 0 0 0 0 0 4.4411 8.3588 1.6447 H 0 0 0 0 0 0 0.6552 8.1066 -0.4379 H 0 0 0 0 0 0 0.6242 10.5282 -0.6909 H 0 0 0 0 0 0 0.6034 6.5508 0.9897 H 0 0 0 0 0 0 0.0903 4.4159 1.3525 H 0 0 0 0 0 0 1.5513 4.3083 2.2851 H 0 0 0 0 0 0 0.6786 1.6099 -1.7449 H 0 0 0 0 0 0 -0.3679 -0.5948 -0.9486 H 0 0 0 0 0 0 -0.3696 -0.8094 1.6976 H 0 0 0 0 0 0 3.6192 1.5603 1.2255 H 0 0 0 0 0 0 4.8874 2.7764 1.3435 H 0 0 0 0 0 0 3.4281 2.9539 2.2980 H 0 0 0 0 0 0 3.3981 3.6835 -1.8892 H 0 0 0 0 0 0 4.8414 3.0773 -1.0947 H 0 0 0 0 0 0 3.4722 1.9958 -1.3650 H 0 0 0 0 0 0 3.1971 3.4043 0.2175 N 0 3 0 0 0 0 3.5046 4.3699 0.3757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 44 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 44 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03423470 > 14_R_44_16_13_15 > 5.45543 > 8.98586e-05 > 1 > 14_R_44_16_13_15 > 14_R_44_16_13_15 > ZINC03423470-1295 $$$$ ZINC03427013 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.4169 4.9711 -0.6751 C 0 0 0 0 0 0 -2.6411 3.8072 -1.2707 C 0 0 0 0 0 0 -2.9087 3.4348 -2.6035 C 0 0 0 0 0 0 -2.2143 2.3677 -3.1958 C 0 0 0 0 0 0 -1.2386 1.6734 -2.4614 C 0 0 0 0 0 0 -0.9497 2.0347 -1.1274 C 0 0 0 0 0 0 -1.6685 3.0996 -0.5166 C 0 0 0 0 0 0 -1.4271 3.4809 0.9410 C 0 0 0 0 0 0 0.0205 1.3621 -0.4661 N 0 0 0 0 0 0 1.2872 2.0261 -0.1672 C 0 0 0 0 0 0 1.9385 1.4671 1.1082 C 0 0 0 0 0 0 0.6841 -0.6358 0.8393 C 0 0 0 0 0 0 0.0341 -0.0975 -0.4450 C 0 0 0 0 0 0 2.7397 -0.6166 2.2100 C 0 0 0 0 0 0 4.2206 -0.2702 2.1613 C 0 0 0 0 0 0 4.7072 0.7012 3.0623 C 0 0 0 0 0 0 6.0550 1.0924 3.0299 C 0 0 0 0 0 0 6.9375 0.5202 2.1000 C 0 0 0 0 0 0 6.4730 -0.4623 1.1923 C 0 0 0 0 0 0 5.1082 -0.8704 1.2255 C 0 0 0 0 0 0 4.6685 -1.8669 0.3167 C 0 0 0 0 0 0 5.5579 -2.4357 -0.6130 C 0 0 0 0 0 0 6.8987 -2.0203 -0.6499 C 0 0 0 0 0 0 7.3545 -1.0404 0.2492 C 0 0 0 0 0 0 8.2346 0.9424 2.1091 O 0 0 0 0 0 0 -4.1368 4.6137 0.0616 H 0 0 0 0 0 0 -2.7454 5.6817 -0.1927 H 0 0 0 0 0 0 -3.9695 5.5146 -1.4424 H 0 0 0 0 0 0 -3.6522 3.9663 -3.1815 H 0 0 0 0 0 0 -2.4248 2.0894 -4.2184 H 0 0 0 0 0 0 -0.7034 0.8713 -2.9463 H 0 0 0 0 0 0 -0.7443 4.3282 0.9997 H 0 0 0 0 0 0 -2.3572 3.7571 1.4366 H 0 0 0 0 0 0 -1.0110 2.6571 1.5179 H 0 0 0 0 0 0 1.9546 1.8950 -1.0211 H 0 0 0 0 0 0 1.1412 3.1036 -0.0686 H 0 0 0 0 0 0 1.3627 1.7768 1.9821 H 0 0 0 0 0 0 2.9309 1.9074 1.2142 H 0 0 0 0 0 0 0.0368 -0.4268 1.6934 H 0 0 0 0 0 0 0.7731 -1.7212 0.7687 H 0 0 0 0 0 0 -0.9874 -0.4767 -0.5263 H 0 0 0 0 0 0 0.5689 -0.4606 -1.3246 H 0 0 0 0 0 0 2.2979 -0.2724 3.1472 H 0 0 0 0 0 0 2.6351 -1.7026 2.2199 H 0 0 0 0 0 0 4.0566 1.1633 3.7915 H 0 0 0 0 0 0 6.4213 1.8372 3.7234 H 0 0 0 0 0 0 3.6577 -2.2404 0.3107 H 0 0 0 0 0 0 5.2185 -3.2007 -1.2979 H 0 0 0 0 0 0 7.5830 -2.4594 -1.3633 H 0 0 0 0 0 0 8.3918 -0.7466 0.1976 H 0 0 0 0 0 0 8.8097 0.4549 1.5402 H 0 0 0 0 0 0 2.0154 -0.0175 1.0614 N 0 3 0 0 0 0 2.5624 -0.2281 0.2389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 52 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 52 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03427013 > 43.0567 > 8.74912e-05 > 1 > ZINC03427013-1296 $$$$ ZINC03434597 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 8.5184 -1.2936 2.2201 C 0 0 0 0 0 0 8.9292 -1.7131 3.6507 C 0 0 1 0 0 0 9.9550 -1.3805 3.8188 H 0 0 0 0 0 0 8.1013 -1.0165 4.7397 C 0 0 0 0 0 0 7.6225 -1.7289 5.6207 O 0 0 0 0 0 0 7.9664 0.3201 4.6700 N 0 0 0 0 0 0 7.2586 1.1899 5.5465 C 0 0 0 0 0 0 6.9137 2.4720 5.0401 C 0 0 0 0 0 0 6.2261 3.4119 5.8407 C 0 0 0 0 0 0 5.9028 3.0417 7.1539 C 0 0 0 0 0 0 6.2422 1.8059 7.6598 C 0 0 0 0 0 0 6.9248 0.8529 6.8875 C 0 0 0 0 0 0 5.8228 1.7111 8.9468 O 0 0 0 0 0 0 5.1979 2.9358 9.2394 C 0 0 0 0 0 0 5.2575 3.7619 8.1045 O 0 0 0 0 0 0 7.7268 -3.9053 3.2495 C 0 0 0 0 0 0 7.6037 -5.3366 3.7947 C 0 0 0 0 0 0 8.9183 -6.1238 3.6181 C 0 0 0 0 0 0 10.0714 -5.3379 4.2677 C 0 0 0 0 0 0 10.1566 -3.8979 3.7292 C 0 0 0 0 0 0 8.8311 -7.5623 4.1706 C 0 0 0 0 0 0 7.7421 -8.3827 3.5046 C 0 0 0 0 0 0 6.5335 -8.6476 4.1839 C 0 0 0 0 0 0 5.5212 -9.4006 3.5582 C 0 0 0 0 0 0 5.7133 -9.8935 2.2534 C 0 0 0 0 0 0 6.9196 -9.6357 1.5747 C 0 0 0 0 0 0 7.9328 -8.8825 2.1988 C 0 0 0 0 0 0 7.4536 -1.4419 2.0323 H 0 0 0 0 0 0 8.7270 -0.2379 2.0414 H 0 0 0 0 0 0 9.0746 -1.8512 1.4655 H 0 0 0 0 0 0 8.3648 0.7759 3.8631 H 0 0 0 0 0 0 7.1658 2.7531 4.0279 H 0 0 0 0 0 0 5.9562 4.3869 5.4616 H 0 0 0 0 0 0 7.1775 -0.0930 7.3405 H 0 0 0 0 0 0 5.7092 3.4201 10.0726 H 0 0 0 0 0 0 4.1559 2.7613 9.5113 H 0 0 0 0 0 0 6.7909 -3.3744 3.4342 H 0 0 0 0 0 0 7.8649 -3.9419 2.1675 H 0 0 0 0 0 0 6.7877 -5.8426 3.2751 H 0 0 0 0 0 0 7.3189 -5.3138 4.8483 H 0 0 0 0 0 0 9.1245 -6.2000 2.5486 H 0 0 0 0 0 0 11.0176 -5.8513 4.0861 H 0 0 0 0 0 0 9.9429 -5.3209 5.3518 H 0 0 0 0 0 0 10.4384 -3.9064 2.6746 H 0 0 0 0 0 0 10.9492 -3.3711 4.2636 H 0 0 0 0 0 0 9.7805 -8.0805 4.0241 H 0 0 0 0 0 0 8.6624 -7.5485 5.2487 H 0 0 0 0 0 0 6.3742 -8.2803 5.1876 H 0 0 0 0 0 0 4.5978 -9.6070 4.0807 H 0 0 0 0 0 0 4.9382 -10.4767 1.7763 H 0 0 0 0 0 0 7.0685 -10.0231 0.5767 H 0 0 0 0 0 0 8.8569 -8.6980 1.6704 H 0 0 0 0 0 0 8.8617 -3.1863 3.8933 N 0 3 0 0 0 0 8.6311 -3.1952 4.8856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03434597 > 2_S_53_4_1_3 > 46.5357 > 7.03354e-05 > 1 > 2_S_53_4_1_3 > 2_S_53_4_1_3 > ZINC03434597-1297 $$$$ ZINC03437296 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.4295 -7.0114 -2.0577 C 0 0 0 0 0 0 -5.2649 -7.6402 -1.2818 C 0 0 0 0 0 0 -4.9359 -6.8783 -0.0728 N 0 0 0 0 0 0 -3.9323 -5.9129 -0.1619 C 0 0 0 0 0 0 -3.4863 -5.1325 0.8515 C 0 0 0 0 0 0 -4.1358 -5.3313 2.1847 C 0 0 0 0 0 0 -3.8121 -4.6669 3.1753 O 0 0 0 0 0 0 -5.2034 -6.3628 2.2600 C 0 0 0 0 0 0 -5.5673 -7.1053 1.1127 C 0 0 0 0 0 0 -6.5368 -8.0456 1.1452 N 0 0 0 0 0 0 -7.1755 -8.2906 2.3048 C 0 0 0 0 0 0 -6.8826 -7.6043 3.4947 C 0 0 0 0 0 0 -5.8766 -6.6227 3.4706 C 0 0 0 0 0 0 -8.2503 -9.3549 2.2643 C 0 0 0 0 0 0 -2.4136 -4.1750 0.5307 C 0 0 0 0 0 0 -1.9236 -3.9969 -0.5879 O 0 0 0 0 0 0 -1.9717 -3.4365 1.5596 N 0 0 0 0 0 0 -0.8314 -2.5149 1.5946 C 0 0 0 0 0 0 -0.9744 -1.2573 0.6953 C 0 0 1 0 0 0 -1.9819 -0.8832 0.8869 H 0 0 0 0 0 0 -0.0289 -0.1624 1.0930 C 0 0 0 0 0 0 -0.1904 1.1705 1.3555 C 0 0 0 0 0 0 1.1014 1.6770 1.6684 C 0 0 0 0 0 0 1.9584 0.6184 1.5730 C 0 0 0 0 0 0 1.2844 -0.5095 1.2171 O 0 0 0 0 0 0 -1.6552 -0.6389 -1.6166 C 0 0 0 0 0 0 0.4761 -1.8283 -1.2900 C 0 0 0 0 0 0 -7.3352 -6.9832 -1.4508 H 0 0 0 0 0 0 -6.1981 -5.9921 -2.3658 H 0 0 0 0 0 0 -6.6531 -7.5895 -2.9545 H 0 0 0 0 0 0 -4.3900 -7.7085 -1.9290 H 0 0 0 0 0 0 -5.5069 -8.6732 -1.0256 H 0 0 0 0 0 0 -3.5160 -5.8285 -1.1566 H 0 0 0 0 0 0 -7.4161 -7.8229 4.4093 H 0 0 0 0 0 0 -5.6319 -6.0803 4.3727 H 0 0 0 0 0 0 -9.2237 -8.8982 2.0862 H 0 0 0 0 0 0 -8.0581 -10.0738 1.4670 H 0 0 0 0 0 0 -8.2912 -9.9001 3.2073 H 0 0 0 0 0 0 -2.4289 -3.6324 2.4512 H 0 0 0 0 0 0 0.0917 -3.0572 1.3859 H 0 0 0 0 0 0 -0.7465 -2.1893 2.6331 H 0 0 0 0 0 0 -1.1199 1.7230 1.3356 H 0 0 0 0 0 0 1.3726 2.6895 1.9370 H 0 0 0 0 0 0 3.0244 0.5025 1.7213 H 0 0 0 0 0 0 -1.2303 0.3658 -1.5826 H 0 0 0 0 0 0 -1.6518 -0.9725 -2.6555 H 0 0 0 0 0 0 -2.6978 -0.5802 -1.3007 H 0 0 0 0 0 0 1.0208 -2.5413 -0.6706 H 0 0 0 0 0 0 0.4206 -2.2546 -2.2926 H 0 0 0 0 0 0 1.0639 -0.9110 -1.3533 H 0 0 0 0 0 0 -0.8887 -1.5753 -0.7612 N 0 3 0 0 0 0 -1.3611 -2.4824 -0.8307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 51 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 51 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03437296 > 19_S_51_21_18_20 > -17.7105 > 8.6387e-05 > 1 > 19_S_51_21_18_20 > 19_S_51_21_18_20 > ZINC03437296-1298 $$$$ ZINC03437551 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.2871 3.4999 3.0689 C 0 0 0 0 0 0 -4.0132 2.1711 3.7117 C 0 0 0 0 0 0 -4.4849 1.7287 4.9944 C 0 0 0 0 0 0 -5.2757 2.2575 6.0401 C 0 0 0 0 0 0 -5.5391 1.4995 7.2030 C 0 0 0 0 0 0 -5.0168 0.1963 7.3442 C 0 0 0 0 0 0 -4.2255 -0.3551 6.3178 C 0 0 0 0 0 0 -3.9790 0.4184 5.1727 C 0 0 0 0 0 0 -3.2354 0.0637 4.0692 O 0 0 0 0 0 0 -3.2684 1.1282 3.1966 C 0 0 0 0 0 0 -2.5292 0.9776 1.9255 C 0 0 0 0 0 0 -2.4534 1.8790 1.0907 O 0 0 0 0 0 0 -1.9136 -0.1946 1.7464 N 0 0 0 0 0 0 -1.2071 -0.6771 0.5554 C 0 0 0 0 0 0 0.0343 0.1588 0.1346 C 0 0 1 0 0 0 0.5879 0.3286 1.0597 H 0 0 0 0 0 0 0.9495 -0.6040 -0.7763 C 0 0 0 0 0 0 2.2971 -0.8399 -0.7742 C 0 0 0 0 0 0 2.5676 -1.6274 -1.9273 C 0 0 0 0 0 0 1.3674 -1.8142 -2.5508 C 0 0 0 0 0 0 0.3715 -1.1910 -1.8631 O 0 0 0 0 0 0 -0.8497 1.5064 -1.8168 C 0 0 0 0 0 0 -1.4294 2.8861 -2.1727 C 0 0 0 0 0 0 -0.3796 3.9893 -1.9785 C 0 0 0 0 0 0 0.1910 3.9346 -0.5543 C 0 0 0 0 0 0 0.7282 2.5312 -0.2199 C 0 0 0 0 0 0 -4.7733 3.3791 2.1003 H 0 0 0 0 0 0 -4.9423 4.1164 3.6852 H 0 0 0 0 0 0 -3.3663 4.0616 2.9103 H 0 0 0 0 0 0 -5.6840 3.2526 5.9469 H 0 0 0 0 0 0 -6.1479 1.9201 7.9930 H 0 0 0 0 0 0 -5.2260 -0.3759 8.2387 H 0 0 0 0 0 0 -3.8188 -1.3506 6.4075 H 0 0 0 0 0 0 -2.0624 -0.8455 2.5105 H 0 0 0 0 0 0 -1.9114 -0.7959 -0.2691 H 0 0 0 0 0 0 -0.8750 -1.6882 0.7980 H 0 0 0 0 0 0 3.0102 -0.4988 -0.0360 H 0 0 0 0 0 0 3.5213 -2.0159 -2.2597 H 0 0 0 0 0 0 1.0631 -2.3408 -3.4463 H 0 0 0 0 0 0 -0.0564 1.2574 -2.5239 H 0 0 0 0 0 0 -1.6284 0.7526 -1.9360 H 0 0 0 0 0 0 -2.3049 3.0947 -1.5543 H 0 0 0 0 0 0 -1.7817 2.8880 -3.2058 H 0 0 0 0 0 0 -0.8227 4.9685 -2.1696 H 0 0 0 0 0 0 0.4245 3.8705 -2.7071 H 0 0 0 0 0 0 -0.5843 4.2156 0.1615 H 0 0 0 0 0 0 0.9854 4.6753 -0.4452 H 0 0 0 0 0 0 1.0699 2.5259 0.8164 H 0 0 0 0 0 0 1.5967 2.3014 -0.8404 H 0 0 0 0 0 0 -0.3226 1.4983 -0.4225 N 0 3 0 0 0 0 -1.1157 1.7926 0.1537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 50 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03437551 > 15_S_50_17_14_16 > 25.1191 > 7.55085e-05 > 1 > 15_S_50_17_14_16 > 15_S_50_17_14_16 > ZINC03437551-1299 $$$$ ZINC03437555 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.3964 2.8847 3.3972 C 0 0 0 0 0 0 -0.1365 2.8492 1.9190 C 0 0 0 0 0 0 0.9211 2.1401 1.2540 C 0 0 0 0 0 0 1.9969 1.3038 1.6304 C 0 0 0 0 0 0 2.8689 0.7641 0.6584 C 0 0 0 0 0 0 2.6829 1.0498 -0.7108 C 0 0 0 0 0 0 1.6188 1.8800 -1.1138 C 0 0 0 0 0 0 0.7671 2.4037 -0.1286 C 0 0 0 0 0 0 -0.3210 3.2265 -0.3164 O 0 0 0 0 0 0 -0.8525 3.4889 0.9262 C 0 0 0 0 0 0 -2.0444 4.3617 0.9761 C 0 0 0 0 0 0 -2.6284 4.6285 2.0262 O 0 0 0 0 0 0 -2.4762 4.8236 -0.2008 N 0 0 0 0 0 0 -3.5499 5.7884 -0.4596 C 0 0 0 0 0 0 -4.9662 5.3477 0.0063 C 0 0 2 0 0 0 -5.0701 4.3178 -0.3394 H 0 0 0 0 0 0 -6.0537 6.1341 -0.6630 C 0 0 0 0 0 0 -7.2016 5.7829 -1.3191 C 0 0 0 0 0 0 -7.8250 6.9987 -1.7146 C 0 0 0 0 0 0 -7.0145 8.0038 -1.2706 C 0 0 0 0 0 0 -5.9325 7.4919 -0.6223 O 0 0 0 0 0 0 -6.1197 4.3540 1.9855 C 0 0 0 0 0 0 -6.0227 4.1891 3.5130 C 0 0 0 0 0 0 -6.1621 5.5393 4.2303 C 0 0 0 0 0 0 -5.1447 6.5446 3.6724 C 0 0 0 0 0 0 -5.2735 6.6667 2.1444 C 0 0 0 0 0 0 -0.3791 3.9062 3.7784 H 0 0 0 0 0 0 -1.3691 2.4563 3.6397 H 0 0 0 0 0 0 0.3548 2.3201 3.9505 H 0 0 0 0 0 0 2.1538 1.0766 2.6741 H 0 0 0 0 0 0 3.6882 0.1267 0.9652 H 0 0 0 0 0 0 3.3576 0.6321 -1.4467 H 0 0 0 0 0 0 1.4619 2.1107 -2.1562 H 0 0 0 0 0 0 -1.9000 4.5287 -0.9822 H 0 0 0 0 0 0 -3.2768 6.7629 -0.0527 H 0 0 0 0 0 0 -3.5707 5.9243 -1.5424 H 0 0 0 0 0 0 -7.5569 4.7783 -1.5040 H 0 0 0 0 0 0 -8.7498 7.1256 -2.2617 H 0 0 0 0 0 0 -7.0593 9.0836 -1.3319 H 0 0 0 0 0 0 -7.1234 4.6783 1.7035 H 0 0 0 0 0 0 -5.9591 3.3809 1.5185 H 0 0 0 0 0 0 -5.0670 3.7316 3.7771 H 0 0 0 0 0 0 -6.7940 3.5016 3.8651 H 0 0 0 0 0 0 -6.0155 5.4123 5.3046 H 0 0 0 0 0 0 -7.1751 5.9257 4.1039 H 0 0 0 0 0 0 -4.1324 6.2337 3.9387 H 0 0 0 0 0 0 -5.2941 7.5200 4.1389 H 0 0 0 0 0 0 -4.5183 7.3631 1.7789 H 0 0 0 0 0 0 -6.2464 7.0968 1.8995 H 0 0 0 0 0 0 -5.1166 5.3353 1.4927 N 0 3 0 0 0 0 -4.2095 4.9937 1.8214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 50 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03437555 > 15_R_50_17_14_16 > 25.1191 > 8.4938e-05 > 1 > 15_R_50_17_14_16 > 15_R_50_17_14_16 > ZINC03437555-1300 $$$$ ZINC03438789 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.2908 2.7067 3.0207 C 0 0 0 0 0 0 5.5814 1.5067 2.7466 O 0 0 0 0 0 0 4.2107 1.5657 2.6405 C 0 0 0 0 0 0 3.5394 0.3502 2.4117 C 0 0 0 0 0 0 2.1385 0.3097 2.2869 C 0 0 0 0 0 0 1.3773 1.4950 2.3833 C 0 0 0 0 0 0 2.0473 2.7186 2.6204 C 0 0 0 0 0 0 3.4498 2.7547 2.7461 C 0 0 0 0 0 0 -0.1431 1.4273 2.2296 C 0 0 1 0 0 0 -0.4305 0.4214 2.5422 H 0 0 0 0 0 0 -0.8966 2.3801 3.2046 C 0 0 0 0 0 0 -2.3061 2.0471 3.4359 N 0 0 0 0 0 0 -3.2913 2.0430 2.5321 C 0 0 0 0 0 0 -3.0724 2.2385 1.3377 O 0 0 0 0 0 0 -4.6792 1.8316 3.0584 C 0 0 0 0 0 0 -4.9215 0.9908 4.1711 C 0 0 0 0 0 0 -6.2367 0.7907 4.6381 C 0 0 0 0 0 0 -7.3219 1.4196 3.9945 C 0 0 0 0 0 0 -7.0872 2.2464 2.8776 C 0 0 0 0 0 0 -5.7730 2.4465 2.4096 C 0 0 0 0 0 0 -8.6782 1.2108 4.4773 C 0 0 0 0 0 0 -9.7554 1.0442 4.8615 N 0 0 0 0 0 0 -0.4592 0.3577 -0.0106 C 0 0 0 0 0 0 -1.1697 0.5286 -1.3651 C 0 0 0 0 0 0 -0.6250 1.7435 -2.1292 C 0 0 0 0 0 0 -0.7047 3.0008 -1.2522 C 0 0 0 0 0 0 0.0031 2.7794 0.0958 C 0 0 0 0 0 0 5.9820 3.1454 3.9705 H 0 0 0 0 0 0 7.3561 2.4863 3.0917 H 0 0 0 0 0 0 6.1594 3.4394 2.2234 H 0 0 0 0 0 0 4.1154 -0.5621 2.3370 H 0 0 0 0 0 0 1.6649 -0.6475 2.1202 H 0 0 0 0 0 0 1.5071 3.6499 2.7090 H 0 0 0 0 0 0 3.9247 3.7081 2.9257 H 0 0 0 0 0 0 -0.4174 2.3246 4.1838 H 0 0 0 0 0 0 -0.8188 3.4235 2.8966 H 0 0 0 0 0 0 -2.5998 1.9306 4.3973 H 0 0 0 0 0 0 -4.1129 0.4805 4.6737 H 0 0 0 0 0 0 -6.4160 0.1481 5.4899 H 0 0 0 0 0 0 -7.9168 2.7266 2.3759 H 0 0 0 0 0 0 -5.6093 3.0793 1.5478 H 0 0 0 0 0 0 -0.9111 -0.4828 0.5186 H 0 0 0 0 0 0 0.5909 0.1053 -0.1692 H 0 0 0 0 0 0 -1.0472 -0.3729 -1.9683 H 0 0 0 0 0 0 -2.2444 0.6445 -1.2099 H 0 0 0 0 0 0 0.4091 1.5627 -2.4284 H 0 0 0 0 0 0 -1.1886 1.8917 -3.0523 H 0 0 0 0 0 0 -0.2550 3.8462 -1.7762 H 0 0 0 0 0 0 -1.7499 3.2693 -1.0857 H 0 0 0 0 0 0 1.0725 2.6408 -0.0746 H 0 0 0 0 0 0 -0.1081 3.6774 0.7039 H 0 0 0 0 0 0 -0.5641 1.5979 0.8048 N 0 3 0 0 0 0 -1.5672 1.7921 0.8727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 52 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 3 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03438789 > 9_S_52_11_6_10 > 35.5052 > 0.000102392 > 1 > 9_S_52_11_6_10 > 9_S_52_11_6_10 > ZINC03438789-1301 $$$$ ZINC03438838 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 10.5916 -2.6631 0.8576 C 0 0 0 0 0 0 11.5349 -0.3941 1.0004 C 0 0 0 0 0 0 10.5092 -1.1998 -1.1607 C 0 0 1 0 0 0 9.9328 -2.0545 -1.5214 H 0 0 0 0 0 0 9.7438 0.0509 -1.6849 C 0 0 0 0 0 0 8.2907 0.0062 -1.4976 N 0 0 0 0 0 0 7.6298 -0.0176 -0.3360 C 0 0 0 0 0 0 8.2209 -0.0846 0.7414 O 0 0 0 0 0 0 6.1366 0.0699 -0.4190 C 0 0 0 0 0 0 5.4104 0.6952 0.6155 C 0 0 0 0 0 0 4.0041 0.7595 0.5663 C 0 0 0 0 0 0 3.2879 0.1836 -0.5106 C 0 0 0 0 0 0 4.0251 -0.4416 -1.5465 C 0 0 0 0 0 0 5.4305 -0.5058 -1.4985 C 0 0 0 0 0 0 1.8548 0.2619 -0.5373 N 0 0 0 0 0 0 1.1204 1.2564 0.2415 C 0 0 0 0 0 0 -0.3279 1.1940 -0.2554 C 0 0 0 0 0 0 -0.4444 -0.1584 -0.9547 C 0 0 0 0 0 0 1.0011 -0.5726 -1.1660 C 0 0 0 0 0 0 1.2895 -1.5683 -1.8280 O 0 0 0 0 0 0 11.9035 -1.3459 -1.7721 C 0 0 0 0 0 0 12.3750 -2.6301 -2.1290 C 0 0 0 0 0 0 13.6582 -2.7903 -2.6855 C 0 0 0 0 0 0 14.4811 -1.6687 -2.8941 C 0 0 0 0 0 0 14.0192 -0.3853 -2.5499 C 0 0 0 0 0 0 12.7362 -0.2221 -1.9936 C 0 0 0 0 0 0 11.5379 -3.1498 0.6165 H 0 0 0 0 0 0 10.4787 -2.6676 1.9429 H 0 0 0 0 0 0 9.7808 -3.2676 0.4481 H 0 0 0 0 0 0 11.4508 0.6351 0.6514 H 0 0 0 0 0 0 11.3636 -0.3798 2.0778 H 0 0 0 0 0 0 12.5592 -0.7318 0.8332 H 0 0 0 0 0 0 9.9015 0.1302 -2.7621 H 0 0 0 0 0 0 10.1348 0.9758 -1.2591 H 0 0 0 0 0 0 7.7127 0.1160 -2.3213 H 0 0 0 0 0 0 5.9304 1.1299 1.4580 H 0 0 0 0 0 0 3.4872 1.2452 1.3809 H 0 0 0 0 0 0 3.5263 -0.8824 -2.3978 H 0 0 0 0 0 0 5.9461 -1.0150 -2.2992 H 0 0 0 0 0 0 1.5415 2.2553 0.1189 H 0 0 0 0 0 0 1.1667 0.9910 1.2988 H 0 0 0 0 0 0 -0.5155 1.9965 -0.9706 H 0 0 0 0 0 0 -1.0457 1.3028 0.5586 H 0 0 0 0 0 0 -0.9372 -0.8974 -0.3224 H 0 0 0 0 0 0 -0.9807 -0.0942 -1.9018 H 0 0 0 0 0 0 11.7608 -3.5086 -1.9881 H 0 0 0 0 0 0 14.0144 -3.7741 -2.9602 H 0 0 0 0 0 0 15.4653 -1.7923 -3.3255 H 0 0 0 0 0 0 14.6535 0.4744 -2.7195 H 0 0 0 0 0 0 12.4139 0.7785 -1.7441 H 0 0 0 0 0 0 10.5463 -1.2776 0.3322 N 0 3 0 0 0 0 9.6339 -0.9054 0.6153 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 51 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 3 51 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03438838 > 3_R_51_5_21_4 > 37.7094 > 9.87489e-05 > 1 > 3_R_51_5_21_4 > 3_R_51_5_21_4 > ZINC03438838-1302 $$$$ ZINC03440403 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.8341 -0.8597 -6.8271 C 0 0 0 0 0 0 2.8588 -0.8898 -5.4155 C 0 0 0 0 0 0 1.8682 -0.2235 -4.6611 C 0 0 0 0 0 0 0.8458 0.4790 -5.3451 C 0 0 0 0 0 0 0.8366 0.4965 -6.7391 C 0 0 0 0 0 0 1.8146 -0.1613 -7.5036 C 0 0 0 0 0 0 -0.3196 1.2843 -7.2797 C 0 0 0 0 0 0 -1.0423 1.7562 -6.0026 C 0 0 0 0 0 0 -0.2664 1.2298 -4.8667 N 0 0 0 0 0 0 -0.6615 1.4990 -3.5991 C 0 0 0 0 0 0 -1.6643 2.1719 -3.3510 O 0 0 0 0 0 0 0.1054 0.9901 -2.3804 C 0 0 0 0 0 0 0.0603 1.0272 0.1145 C 0 0 0 0 0 0 -0.6945 1.5646 1.3408 C 0 0 0 0 0 0 -0.0400 1.1136 2.6299 C 0 0 0 0 0 0 -0.4957 -0.0457 3.2933 C 0 0 0 0 0 0 0.1293 -0.4702 4.4817 C 0 0 0 0 0 0 1.2116 0.2541 5.0153 C 0 0 0 0 0 0 1.6556 1.4338 4.3644 C 0 0 0 0 0 0 1.0353 1.8501 3.1714 C 0 0 0 0 0 0 2.6928 2.1830 4.8681 O 0 0 0 0 0 0 3.0084 1.9071 6.2298 C 0 0 0 0 0 0 3.0805 0.3866 6.4431 C 0 0 0 0 0 0 1.8105 -0.1961 6.1686 O 0 0 0 0 0 0 3.5987 -1.3745 -7.3923 H 0 0 0 0 0 0 3.6480 -1.4316 -4.9133 H 0 0 0 0 0 0 1.9472 -0.2896 -3.5917 H 0 0 0 0 0 0 1.7888 -0.1349 -8.5842 H 0 0 0 0 0 0 -0.9567 0.6529 -7.9006 H 0 0 0 0 0 0 0.0368 2.1219 -7.8808 H 0 0 0 0 0 0 -2.0653 1.3768 -5.9763 H 0 0 0 0 0 0 -1.0890 2.8460 -5.9662 H 0 0 0 0 0 0 1.1276 1.3699 -2.4070 H 0 0 0 0 0 0 0.1188 -0.1005 -2.3896 H 0 0 0 0 0 0 0.0854 -0.0638 0.1480 H 0 0 0 0 0 0 1.0970 1.3684 0.1418 H 0 0 0 0 0 0 -0.7246 2.6558 1.3317 H 0 0 0 0 0 0 -1.7329 1.2277 1.3370 H 0 0 0 0 0 0 -1.3247 -0.6213 2.9067 H 0 0 0 0 0 0 -0.2156 -1.3594 4.9902 H 0 0 0 0 0 0 1.3931 2.7491 2.6911 H 0 0 0 0 0 0 2.2576 2.3546 6.8828 H 0 0 0 0 0 0 3.9647 2.3707 6.4727 H 0 0 0 0 0 0 3.3576 0.1602 7.4729 H 0 0 0 0 0 0 3.8396 -0.0597 5.7991 H 0 0 0 0 0 0 -0.5648 1.4651 -1.1498 N 0 3 0 0 0 0 -1.5266 1.1555 -1.2087 H 0 0 0 0 0 0 -0.5983 2.4747 -1.2092 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03440403 > 32.3215 > 8.0488e-05 > 1 > ZINC03440403-1303 $$$$ ZINC03440575 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 3.7508 -3.7143 1.6519 C 0 0 0 0 0 0 3.0605 -3.5709 0.2903 C 0 0 0 0 0 0 2.6555 -2.2252 0.0836 O 0 0 0 0 0 0 1.4313 -1.7948 0.4360 C 0 0 0 0 0 0 0.5646 -2.5612 0.8735 O 0 0 0 0 0 0 1.1993 -0.3550 0.1963 C 0 0 0 0 0 0 2.2216 0.6652 0.0884 C 0 0 0 0 0 0 1.7047 1.9081 -0.1738 C 0 0 0 0 0 0 -0.0246 1.8786 -0.2609 S 0 0 0 0 0 0 -0.0851 0.1563 0.0604 C 0 0 0 0 0 0 -1.2474 -0.5527 0.1629 N 0 0 0 0 0 0 -2.5153 -0.1630 -0.0440 C 0 0 0 0 0 0 -2.8771 0.9466 -0.4311 O 0 0 0 0 0 0 -3.6063 -1.1949 0.2011 C 0 0 0 0 0 0 -6.1006 -1.3533 -0.0708 C 0 0 0 0 0 0 -6.3666 -2.2637 1.1413 C 0 0 0 0 0 0 -7.3272 -0.4830 -0.3829 C 0 0 0 0 0 0 2.4528 3.1890 -0.3564 C 0 0 0 0 0 0 3.6530 0.4081 0.2648 C 0 0 0 0 0 0 4.1825 0.1994 1.5559 C 0 0 0 0 0 0 5.5581 -0.0513 1.7255 C 0 0 0 0 0 0 6.4099 -0.0907 0.6047 C 0 0 0 0 0 0 5.8866 0.1248 -0.6849 C 0 0 0 0 0 0 4.5110 0.3763 -0.8541 C 0 0 0 0 0 0 4.1031 -4.7349 1.8019 H 0 0 0 0 0 0 4.6136 -3.0510 1.7229 H 0 0 0 0 0 0 3.0718 -3.4728 2.4697 H 0 0 0 0 0 0 2.2210 -4.2624 0.2047 H 0 0 0 0 0 0 3.7622 -3.8368 -0.5005 H 0 0 0 0 0 0 -1.1002 -1.5147 0.4506 H 0 0 0 0 0 0 -3.5392 -1.9610 -0.5731 H 0 0 0 0 0 0 -3.4686 -1.6738 1.1716 H 0 0 0 0 0 0 -5.9157 -1.9840 -0.9430 H 0 0 0 0 0 0 -5.5410 -2.9514 1.3291 H 0 0 0 0 0 0 -6.5397 -1.6905 2.0535 H 0 0 0 0 0 0 -7.2526 -2.8795 0.9762 H 0 0 0 0 0 0 -7.1701 0.1364 -1.2676 H 0 0 0 0 0 0 -8.2039 -1.1021 -0.5825 H 0 0 0 0 0 0 -7.5827 0.1783 0.4467 H 0 0 0 0 0 0 1.7770 4.0439 -0.3905 H 0 0 0 0 0 0 3.1534 3.3503 0.4636 H 0 0 0 0 0 0 3.0229 3.1748 -1.2855 H 0 0 0 0 0 0 3.5340 0.2329 2.4191 H 0 0 0 0 0 0 5.9617 -0.2101 2.7152 H 0 0 0 0 0 0 7.4661 -0.2806 0.7343 H 0 0 0 0 0 0 6.5413 0.0995 -1.5443 H 0 0 0 0 0 0 4.1132 0.5420 -1.8449 H 0 0 0 0 0 0 -4.9097 -0.5001 0.1396 N 0 3 0 0 0 0 -4.7928 0.1514 -0.6310 H 0 0 0 0 0 0 -5.0036 0.0756 0.9639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 15 48 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03440575 > 4.79964 > 5.90366e-05 > 1 > ZINC03440575-1304 $$$$ ZINC03444381 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.5988 1.3655 -0.4441 C 0 0 0 0 0 0 -1.7908 0.0598 -0.4403 C 0 0 0 0 0 0 -2.6476 -1.2102 -0.6159 C 0 0 1 0 0 0 -3.4830 -1.1590 0.0810 H 0 0 0 0 0 0 -3.3064 -1.2814 -2.0078 C 0 0 0 0 0 0 -1.8230 -2.4586 -0.2723 C 0 0 0 0 0 0 -1.0763 -3.1013 -1.2879 C 0 0 0 0 0 0 -0.3108 -4.2469 -1.0094 C 0 0 0 0 0 0 -0.2694 -4.7602 0.2964 C 0 0 0 0 0 0 -0.9881 -4.1242 1.3234 C 0 0 0 0 0 0 -1.7730 -2.9753 1.0534 C 0 0 0 0 0 0 -2.4632 -2.2760 2.0844 N 0 0 0 0 0 0 -2.9021 -2.7307 3.2711 C 0 0 0 0 0 0 -2.8035 -3.8908 3.6597 O 0 0 0 0 0 0 -3.6215 -1.7327 4.1892 C 0 0 2 0 0 0 -4.5166 -1.4429 3.6358 H 0 0 0 0 0 0 -2.7837 -0.4581 4.4441 C 0 0 0 0 0 0 -5.3444 -1.9026 5.9785 C 0 0 0 0 0 0 -2.9994 -2.5982 6.4804 C 0 0 0 0 0 0 -3.4088 -3.5489 7.5967 C 0 0 0 0 0 0 -3.2247 -3.1841 8.9487 C 0 0 0 0 0 0 -3.5885 -4.0760 9.9770 C 0 0 0 0 0 0 -4.1370 -5.3339 9.6604 C 0 0 0 0 0 0 -4.3268 -5.7003 8.3142 C 0 0 0 0 0 0 -3.9642 -4.8097 7.2874 C 0 0 0 0 0 0 -4.1884 -5.1381 5.9941 F 0 0 0 0 0 0 -1.9495 2.2200 -0.2496 H 0 0 0 0 0 0 -3.0743 1.5401 -1.4096 H 0 0 0 0 0 0 -3.3776 1.3610 0.3183 H 0 0 0 0 0 0 -1.0215 0.0971 -1.2137 H 0 0 0 0 0 0 -1.2516 0.0032 0.5060 H 0 0 0 0 0 0 -3.8595 -2.2132 -2.1329 H 0 0 0 0 0 0 -4.0173 -0.4683 -2.1533 H 0 0 0 0 0 0 -2.5785 -1.2122 -2.8160 H 0 0 0 0 0 0 -1.0741 -2.7249 -2.2995 H 0 0 0 0 0 0 0.2497 -4.7287 -1.7984 H 0 0 0 0 0 0 0.3243 -5.6370 0.5130 H 0 0 0 0 0 0 -0.9041 -4.5366 2.3172 H 0 0 0 0 0 0 -2.6795 -1.3195 1.8509 H 0 0 0 0 0 0 -1.7980 -0.6853 4.8536 H 0 0 0 0 0 0 -2.6183 0.0982 3.5201 H 0 0 0 0 0 0 -3.2856 0.2236 5.1314 H 0 0 0 0 0 0 -6.1181 -1.9004 5.2093 H 0 0 0 0 0 0 -5.7225 -2.5177 6.7961 H 0 0 0 0 0 0 -5.2337 -0.8833 6.3512 H 0 0 0 0 0 0 -2.0888 -3.0004 6.0332 H 0 0 0 0 0 0 -2.7358 -1.6318 6.9123 H 0 0 0 0 0 0 -2.7937 -2.2288 9.2145 H 0 0 0 0 0 0 -3.4411 -3.8008 11.0130 H 0 0 0 0 0 0 -4.4121 -6.0190 10.4507 H 0 0 0 0 0 0 -4.7531 -6.6631 8.0697 H 0 0 0 0 0 0 -4.0582 -2.4206 5.4439 N 0 3 2 0 0 0 -4.2190 -3.3762 5.1243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 52 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03444381 > 3_R_6_2_5_4 > 15_S_52_13_17_16 > 52_R_15_19_18_53 > 11.3904 > 8.72687e-05 > 1 > 3_R_6_2_5_4 > 15_S_52_13_17_16 > 52_R_15_19_18_53 > 3_R_6_2_5_4 > 15_S_52_13_17_16 > 52_R_15_19_18_53 > ZINC03444381-1305 $$$$ ZINC03448214 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.7377 3.4648 0.7833 C 0 0 0 0 0 0 4.5899 4.1831 1.3519 N 0 0 0 0 0 0 4.7763 5.5647 1.6734 C 0 0 0 0 0 0 5.4745 6.4067 0.7748 C 0 0 0 0 0 0 5.6842 7.7648 1.0823 C 0 0 0 0 0 0 5.2045 8.2965 2.2933 C 0 0 0 0 0 0 4.5163 7.4682 3.1986 C 0 0 0 0 0 0 4.3054 6.1098 2.8934 C 0 0 0 0 0 0 3.3774 3.5777 1.4571 C 0 0 0 0 0 0 2.3602 4.1244 1.8906 O 0 0 0 0 0 0 3.2041 2.1179 1.0242 C 0 0 0 0 0 0 1.0806 1.9257 -0.2583 C 0 0 0 0 0 0 -0.4377 1.7335 -0.1114 C 0 0 0 0 0 0 -0.7438 0.4922 0.5962 N 0 0 0 0 0 0 -0.0861 0.3315 1.8880 C 0 0 0 0 0 0 1.4354 0.5095 1.7452 C 0 0 0 0 0 0 -1.4811 -0.5030 0.0465 C 0 0 0 0 0 0 -2.5437 -1.0591 0.7915 C 0 0 0 0 0 0 -3.3352 -2.0907 0.2525 C 0 0 0 0 0 0 -3.0667 -2.5816 -1.0379 C 0 0 0 0 0 0 -2.0029 -2.0447 -1.7865 C 0 0 0 0 0 0 -1.2054 -1.0124 -1.2513 C 0 0 0 0 0 0 -0.1526 -0.5442 -1.9909 O 0 0 0 0 0 0 5.6379 3.3625 -0.2981 H 0 0 0 0 0 0 6.6718 3.9951 0.9773 H 0 0 0 0 0 0 5.8653 2.4749 1.2224 H 0 0 0 0 0 0 5.8508 6.0263 -0.1638 H 0 0 0 0 0 0 6.2149 8.4020 0.3889 H 0 0 0 0 0 0 5.3668 9.3390 2.5290 H 0 0 0 0 0 0 4.1521 7.8768 4.1306 H 0 0 0 0 0 0 3.7815 5.4952 3.6108 H 0 0 0 0 0 0 3.7602 1.4947 1.7260 H 0 0 0 0 0 0 3.6209 1.9450 0.0309 H 0 0 0 0 0 0 1.4858 1.1915 -0.9557 H 0 0 0 0 0 0 1.2812 2.9102 -0.6839 H 0 0 0 0 0 0 -0.9188 1.7521 -1.0913 H 0 0 0 0 0 0 -0.8711 2.5660 0.4458 H 0 0 0 0 0 0 -0.4966 1.0616 2.5880 H 0 0 0 0 0 0 -0.3001 -0.6531 2.3092 H 0 0 0 0 0 0 1.8953 0.4857 2.7344 H 0 0 0 0 0 0 1.8518 -0.3247 1.1773 H 0 0 0 0 0 0 -2.7744 -0.6852 1.7781 H 0 0 0 0 0 0 -4.1529 -2.5023 0.8276 H 0 0 0 0 0 0 -3.6759 -3.3730 -1.4524 H 0 0 0 0 0 0 -1.8065 -2.4430 -2.7712 H 0 0 0 0 0 0 -0.1183 -0.9543 -2.8429 H 0 0 0 0 0 0 1.7577 1.7843 1.0557 N 0 3 0 0 0 0 1.3759 2.5346 1.6274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03448214 > 38.1681 > 0.000110815 > 1 > ZINC03448214-1306 $$$$ ZINC03448261 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.5424 5.6629 -1.8693 C 0 0 0 0 0 0 -3.8494 4.2898 -1.6952 O 0 0 0 0 0 0 -2.9574 3.4749 -1.1048 C 0 0 0 0 0 0 -1.8561 3.8663 -0.7011 O 0 0 0 0 0 0 -3.4314 2.0477 -0.9844 C 0 0 0 0 0 0 -4.7381 1.7219 -1.4330 C 0 0 0 0 0 0 -5.2417 0.4134 -1.3355 C 0 0 0 0 0 0 -4.4485 -0.5999 -0.7787 C 0 0 0 0 0 0 -3.1509 -0.3066 -0.3281 C 0 0 0 0 0 0 -2.6184 1.0042 -0.4338 C 0 0 0 0 0 0 -1.3016 1.3084 0.0311 N 0 0 0 0 0 0 -0.2558 0.5044 0.2787 C 0 0 0 0 0 0 -0.2465 -0.7218 0.1760 O 0 0 0 0 0 0 1.0419 1.1731 0.7167 C 0 0 0 0 0 0 2.9553 0.1533 1.9483 C 0 0 0 0 0 0 3.9263 -1.0399 1.9420 C 0 0 0 0 0 0 4.6890 -1.0909 0.6953 N 0 0 0 0 0 0 3.8718 -1.1104 -0.5154 C 0 0 0 0 0 0 2.8987 0.0826 -0.5308 C 0 0 0 0 0 0 6.0404 -0.9653 0.6526 C 0 0 0 0 0 0 6.7913 -1.7907 -0.2146 C 0 0 0 0 0 0 8.1942 -1.6805 -0.2748 C 0 0 0 0 0 0 8.8632 -0.7385 0.5287 C 0 0 0 0 0 0 8.1259 0.0957 1.3898 C 0 0 0 0 0 0 6.7237 -0.0121 1.4521 C 0 0 0 0 0 0 6.0330 0.8302 2.2610 F 0 0 0 0 0 0 -3.3685 6.1478 -0.9078 H 0 0 0 0 0 0 -2.6535 5.7878 -2.4889 H 0 0 0 0 0 0 -4.3732 6.1697 -2.3602 H 0 0 0 0 0 0 -5.3880 2.4728 -1.8596 H 0 0 0 0 0 0 -6.2413 0.1896 -1.6819 H 0 0 0 0 0 0 -4.8380 -1.6046 -0.6931 H 0 0 0 0 0 0 -2.5903 -1.1189 0.1074 H 0 0 0 0 0 0 -1.1293 2.3078 0.0895 H 0 0 0 0 0 0 1.2931 2.0077 0.0596 H 0 0 0 0 0 0 0.8807 1.5839 1.7148 H 0 0 0 0 0 0 3.5117 1.0907 1.9998 H 0 0 0 0 0 0 2.3303 0.1049 2.8415 H 0 0 0 0 0 0 3.3715 -1.9745 2.0440 H 0 0 0 0 0 0 4.5865 -0.9993 2.8105 H 0 0 0 0 0 0 3.3237 -2.0536 -0.5598 H 0 0 0 0 0 0 4.4969 -1.0771 -1.4100 H 0 0 0 0 0 0 2.2310 -0.0033 -1.3899 H 0 0 0 0 0 0 3.4597 1.0107 -0.6551 H 0 0 0 0 0 0 6.3016 -2.5326 -0.8282 H 0 0 0 0 0 0 8.7596 -2.3241 -0.9346 H 0 0 0 0 0 0 9.9404 -0.6545 0.4840 H 0 0 0 0 0 0 8.6349 0.8258 2.0019 H 0 0 0 0 0 0 2.1108 0.1453 0.7280 N 0 3 0 0 0 0 1.5707 -0.7170 0.7450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03448261 > 37.9701 > 9.22219e-05 > 1 > ZINC03448261-1307 $$$$ ZINC03451063 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 9.7594 -1.0087 5.7698 C 0 0 0 0 0 0 10.7672 -0.9317 4.7849 C 0 0 0 0 0 0 10.5536 -0.1633 3.6238 C 0 0 0 0 0 0 9.3305 0.5096 3.4805 C 0 0 0 0 0 0 8.2961 0.4559 4.4477 C 0 0 0 0 0 0 8.5360 -0.3218 5.6030 C 0 0 0 0 0 0 7.2335 1.2659 3.9319 C 0 0 0 0 0 0 7.6625 1.7509 2.7191 C 0 0 0 0 0 0 8.9321 1.3061 2.4277 O 0 0 0 0 0 0 6.9925 2.6349 1.7496 C 0 0 0 0 0 0 5.8743 3.1035 1.9543 O 0 0 0 0 0 0 7.6835 2.9163 0.6420 N 0 0 0 0 0 0 7.1905 3.7675 -0.4359 C 0 0 0 0 0 0 7.0185 5.2498 0.0020 C 0 0 1 0 0 0 6.2965 5.3049 0.8183 H 0 0 0 0 0 0 8.3130 5.8195 0.4932 C 0 0 0 0 0 0 8.7703 6.2172 1.7187 C 0 0 0 0 0 0 10.0973 6.6864 1.5144 C 0 0 0 0 0 0 10.3504 6.5457 0.1797 C 0 0 0 0 0 0 9.2667 6.0241 -0.4599 O 0 0 0 0 0 0 5.1595 5.6704 -1.6404 C 0 0 0 0 0 0 4.3690 6.9477 -1.9637 C 0 0 0 0 0 0 5.3701 8.0889 -1.8022 C 0 0 0 0 0 0 6.3662 7.5409 -0.7849 C 0 0 0 0 0 0 9.9262 -1.6008 6.6603 H 0 0 0 0 0 0 11.6997 -1.4629 4.9231 H 0 0 0 0 0 0 11.3111 -0.0928 2.8588 H 0 0 0 0 0 0 7.7752 -0.3926 6.3662 H 0 0 0 0 0 0 6.2797 1.4572 4.4001 H 0 0 0 0 0 0 8.5980 2.4851 0.5809 H 0 0 0 0 0 0 7.8959 3.6961 -1.2650 H 0 0 0 0 0 0 6.2503 3.3416 -0.7896 H 0 0 0 0 0 0 8.2274 6.1692 2.6535 H 0 0 0 0 0 0 10.7860 7.0741 2.2535 H 0 0 0 0 0 0 11.2101 6.7566 -0.4433 H 0 0 0 0 0 0 5.3082 5.0598 -2.5326 H 0 0 0 0 0 0 4.5982 5.0692 -0.9213 H 0 0 0 0 0 0 3.5529 7.0684 -1.2482 H 0 0 0 0 0 0 3.9225 6.9260 -2.9596 H 0 0 0 0 0 0 4.9019 9.0202 -1.4777 H 0 0 0 0 0 0 5.8708 8.2862 -2.7521 H 0 0 0 0 0 0 5.9714 7.6779 0.2244 H 0 0 0 0 0 0 7.3295 8.0522 -0.8378 H 0 0 0 0 0 0 6.4759 6.0955 -1.0959 N 0 3 0 0 0 0 7.1509 6.0357 -1.8459 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 44 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03451063 > 14_S_44_16_13_15 > 25.0482 > 0.000106515 > 1 > 14_S_44_16_13_15 > 14_S_44_16_13_15 > ZINC03451063-1308 $$$$ ZINC03451066 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.0620 1.4560 0.2103 C 0 0 0 0 0 0 -0.5522 1.2965 -1.0960 C 0 0 0 0 0 0 0.7678 1.6939 -1.3854 C 0 0 0 0 0 0 1.5442 2.2422 -0.3532 C 0 0 0 0 0 0 1.0665 2.4180 0.9694 C 0 0 0 0 0 0 -0.2608 2.0112 1.2330 C 0 0 0 0 0 0 2.1498 3.0000 1.7049 C 0 0 0 0 0 0 3.1933 3.1390 0.8208 C 0 0 0 0 0 0 2.8465 2.6894 -0.4321 O 0 0 0 0 0 0 4.5502 3.6774 1.0153 C 0 0 0 0 0 0 4.9203 4.1421 2.0933 O 0 0 0 0 0 0 5.3437 3.6563 -0.0583 N 0 0 0 0 0 0 6.7636 4.0116 -0.1510 C 0 0 0 0 0 0 7.1124 5.4757 0.2350 C 0 0 2 0 0 0 6.3581 6.0998 -0.2481 H 0 0 0 0 0 0 8.4419 5.9019 -0.3127 C 0 0 0 0 0 0 8.8690 7.0099 -0.9922 C 0 0 0 0 0 0 10.2602 6.8262 -1.2244 C 0 0 0 0 0 0 10.5823 5.6203 -0.6709 C 0 0 0 0 0 0 9.4840 5.0465 -0.1073 O 0 0 0 0 0 0 8.0279 5.1672 2.6000 C 0 0 0 0 0 0 7.7779 5.8736 3.9293 C 0 0 0 0 0 0 7.3762 7.2885 3.5071 C 0 0 0 0 0 0 6.7621 7.1330 2.1061 C 0 0 0 0 0 0 -2.0765 1.1483 0.4289 H 0 0 0 0 0 0 -1.1750 0.8690 -1.8709 H 0 0 0 0 0 0 1.1753 1.5783 -2.3779 H 0 0 0 0 0 0 -0.6683 2.1240 2.2268 H 0 0 0 0 0 0 2.1441 3.2685 2.7505 H 0 0 0 0 0 0 4.9018 3.2429 -0.8729 H 0 0 0 0 0 0 7.3629 3.2991 0.4181 H 0 0 0 0 0 0 7.0395 3.8545 -1.1954 H 0 0 0 0 0 0 8.2635 7.8527 -1.2966 H 0 0 0 0 0 0 10.9429 7.4897 -1.7386 H 0 0 0 0 0 0 11.5005 5.0519 -0.5972 H 0 0 0 0 0 0 7.9553 4.0820 2.6862 H 0 0 0 0 0 0 9.0343 5.4164 2.2637 H 0 0 0 0 0 0 8.6473 5.8581 4.5890 H 0 0 0 0 0 0 6.9527 5.3927 4.4588 H 0 0 0 0 0 0 8.2620 7.9246 3.4537 H 0 0 0 0 0 0 6.6886 7.7507 4.2176 H 0 0 0 0 0 0 7.2295 7.8365 1.4148 H 0 0 0 0 0 0 5.6903 7.3383 2.1133 H 0 0 0 0 0 0 6.9955 5.7275 1.6998 N 0 3 0 0 0 0 6.1448 5.2250 1.9683 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 44 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03451066 > 14_R_44_16_13_15 > 23.7554 > 0.000148929 > 1 > 14_R_44_16_13_15 > 14_R_44_16_13_15 > ZINC03451066-1309 $$$$ ZINC03453997 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -7.8781 3.5957 5.5869 C 0 0 0 0 0 0 -6.8406 3.2495 4.6171 N 0 0 0 0 0 0 -5.6319 4.0644 4.7208 C 0 0 0 0 0 0 -6.9869 2.2528 3.7059 C 0 0 0 0 0 0 -8.2591 1.6945 3.4366 C 0 0 0 0 0 0 -8.4101 0.6557 2.4990 C 0 0 0 0 0 0 -7.2907 0.1610 1.8061 C 0 0 0 0 0 0 -6.0135 0.7154 2.0458 C 0 0 0 0 0 0 -5.8706 1.7439 3.0013 C 0 0 0 0 0 0 -4.8028 0.1944 1.3377 C 0 0 0 0 0 0 -3.7002 0.1373 1.8783 O 0 0 0 0 0 0 -4.9799 -0.1731 0.0637 N 0 0 0 0 0 0 -3.9070 -0.7081 -0.7699 C 0 0 0 0 0 0 -3.4212 -2.1008 -0.2738 C 0 0 1 0 0 0 -3.0091 -1.9840 0.7302 H 0 0 0 0 0 0 -4.5789 -3.0927 -0.1801 C 0 0 0 0 0 0 -5.3408 -3.4309 -1.3218 C 0 0 0 0 0 0 -6.4041 -4.3495 -1.2223 C 0 0 0 0 0 0 -6.7247 -4.9443 0.0222 C 0 0 0 0 0 0 -5.9639 -4.5993 1.1552 C 0 0 0 0 0 0 -4.9010 -3.6822 1.0610 C 0 0 0 0 0 0 -7.7435 -5.8495 0.2120 O 0 0 0 0 0 0 -8.5595 -6.1940 -0.8987 C 0 0 0 0 0 0 -1.1155 -1.8033 -1.2220 C 0 0 0 0 0 0 0.0068 -2.7485 -1.6409 C 0 0 0 0 0 0 -0.3153 -4.0368 -0.8876 C 0 0 0 0 0 0 -1.8357 -4.0068 -0.6691 C 0 0 0 0 0 0 -8.3178 2.6978 6.0234 H 0 0 0 0 0 0 -7.4859 4.1894 6.4138 H 0 0 0 0 0 0 -8.6719 4.1708 5.1085 H 0 0 0 0 0 0 -5.2740 4.3570 3.7328 H 0 0 0 0 0 0 -5.8051 4.9849 5.2800 H 0 0 0 0 0 0 -4.8397 3.5097 5.2252 H 0 0 0 0 0 0 -9.1416 2.0549 3.9432 H 0 0 0 0 0 0 -9.3900 0.2374 2.3193 H 0 0 0 0 0 0 -7.4251 -0.6525 1.1078 H 0 0 0 0 0 0 -4.8807 2.1314 3.1917 H 0 0 0 0 0 0 -5.9058 -0.0555 -0.3229 H 0 0 0 0 0 0 -4.2744 -0.7644 -1.7948 H 0 0 0 0 0 0 -3.0922 0.0182 -0.7727 H 0 0 0 0 0 0 -5.1338 -2.9904 -2.2861 H 0 0 0 0 0 0 -6.9672 -4.5832 -2.1141 H 0 0 0 0 0 0 -6.2086 -5.0438 2.1103 H 0 0 0 0 0 0 -4.3499 -3.4327 1.9578 H 0 0 0 0 0 0 -9.0726 -5.3207 -1.3037 H 0 0 0 0 0 0 -7.9782 -6.6716 -1.6884 H 0 0 0 0 0 0 -9.3224 -6.9035 -0.5777 H 0 0 0 0 0 0 -1.2561 -0.9948 -1.9412 H 0 0 0 0 0 0 -0.8736 -1.3547 -0.2554 H 0 0 0 0 0 0 0.9991 -2.3586 -1.4058 H 0 0 0 0 0 0 -0.0298 -2.9258 -2.7175 H 0 0 0 0 0 0 0.1965 -4.0398 0.0771 H 0 0 0 0 0 0 0.0139 -4.9262 -1.4283 H 0 0 0 0 0 0 -2.0543 -4.2015 0.3831 H 0 0 0 0 0 0 -2.3395 -4.7808 -1.2510 H 0 0 0 0 0 0 -2.3144 -2.6638 -1.0960 N 0 3 0 0 0 0 -2.6804 -2.7923 -2.0280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 56 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03453997 > 14_R_56_13_16_15 > 33.8594 > 6.32404e-05 > 1 > 14_R_56_13_16_15 > 14_R_56_13_16_15 > ZINC03453997-1310 $$$$ ZINC03454000 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.2898 -0.2021 -0.0697 C 0 0 0 0 0 0 -1.4199 0.6836 1.0851 N 0 0 0 0 0 0 -0.2746 0.6424 1.9933 C 0 0 0 0 0 0 -2.4989 1.4782 1.3041 C 0 0 0 0 0 0 -2.7343 2.0512 2.5761 C 0 0 0 0 0 0 -3.8459 2.8847 2.7986 C 0 0 0 0 0 0 -4.7473 3.1528 1.7531 C 0 0 0 0 0 0 -4.5451 2.5781 0.4811 C 0 0 0 0 0 0 -3.4145 1.7568 0.2623 C 0 0 0 0 0 0 -5.5014 2.8773 -0.6301 C 0 0 0 0 0 0 -6.1296 3.9340 -0.6849 O 0 0 0 0 0 0 -5.7180 1.8886 -1.5039 N 0 0 0 0 0 0 -6.5357 1.9436 -2.7194 C 0 0 0 0 0 0 -8.0575 2.1604 -2.4783 C 0 0 2 0 0 0 -8.3237 1.4909 -1.6575 H 0 0 0 0 0 0 -8.9104 1.7343 -3.6747 C 0 0 0 0 0 0 -10.1244 1.0440 -3.4609 C 0 0 0 0 0 0 -10.9264 0.6465 -4.5485 C 0 0 0 0 0 0 -10.5252 0.9289 -5.8763 C 0 0 0 0 0 0 -9.3106 1.6079 -6.0865 C 0 0 0 0 0 0 -8.5056 2.0046 -5.0027 C 0 0 0 0 0 0 -11.2443 0.5828 -6.9972 O 0 0 0 0 0 0 -12.4551 -0.1408 -6.8266 C 0 0 0 0 0 0 -8.3821 4.6374 -3.0263 C 0 0 0 0 0 0 -9.0160 5.8105 -2.2847 C 0 0 0 0 0 0 -10.0796 5.1430 -1.4103 C 0 0 0 0 0 0 -9.5655 3.7145 -1.1674 C 0 0 0 0 0 0 -2.2330 -0.7054 -0.2846 H 0 0 0 0 0 0 -0.5468 -0.9831 0.0993 H 0 0 0 0 0 0 -0.9862 0.3624 -0.9522 H 0 0 0 0 0 0 -0.0067 1.6452 2.3294 H 0 0 0 0 0 0 -0.5029 0.0354 2.8705 H 0 0 0 0 0 0 0.6121 0.2221 1.5166 H 0 0 0 0 0 0 -2.0677 1.8605 3.4038 H 0 0 0 0 0 0 -4.0017 3.3198 3.7755 H 0 0 0 0 0 0 -5.5920 3.8027 1.9343 H 0 0 0 0 0 0 -3.2326 1.3579 -0.7232 H 0 0 0 0 0 0 -5.1909 1.0407 -1.3371 H 0 0 0 0 0 0 -6.1262 2.6930 -3.3986 H 0 0 0 0 0 0 -6.3933 0.9816 -3.2154 H 0 0 0 0 0 0 -10.4581 0.8007 -2.4621 H 0 0 0 0 0 0 -11.8469 0.1206 -4.3418 H 0 0 0 0 0 0 -8.9967 1.8205 -7.0994 H 0 0 0 0 0 0 -7.5817 2.5209 -5.2192 H 0 0 0 0 0 0 -12.2823 -1.0978 -6.3323 H 0 0 0 0 0 0 -13.1870 0.4340 -6.2577 H 0 0 0 0 0 0 -12.8897 -0.3499 -7.8042 H 0 0 0 0 0 0 -7.3819 4.8707 -3.3947 H 0 0 0 0 0 0 -9.0129 4.3875 -3.8800 H 0 0 0 0 0 0 -9.4306 6.5643 -2.9565 H 0 0 0 0 0 0 -8.2704 6.3023 -1.6563 H 0 0 0 0 0 0 -11.0304 5.1076 -1.9459 H 0 0 0 0 0 0 -10.2518 5.6904 -0.4818 H 0 0 0 0 0 0 -10.3463 2.9942 -1.4139 H 0 0 0 0 0 0 -9.2901 3.5599 -0.1227 H 0 0 0 0 0 0 -8.3690 3.5482 -2.0254 N 0 3 0 0 0 0 -7.5799 3.7893 -1.4176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 56 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03454000 > 14_S_56_13_16_15 > 31.4287 > 7.80406e-05 > 1 > 14_S_56_13_16_15 > 14_S_56_13_16_15 > ZINC03454000-1311 $$$$ ZINC03454010 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.9992 1.2464 -1.5942 C 0 0 0 0 0 0 -1.1656 1.4732 -0.3121 C 0 0 1 0 0 0 -1.8098 1.3106 0.5540 H 0 0 0 0 0 0 -0.0157 0.4583 -0.2871 C 0 0 0 0 0 0 1.0965 0.8609 -0.6235 O 0 0 0 0 0 0 -0.3025 -0.8031 0.0801 N 0 0 0 0 0 0 0.5861 -1.9060 0.2143 C 0 0 0 0 0 0 0.0265 -3.2011 0.1605 C 0 0 0 0 0 0 0.8430 -4.3382 0.3133 C 0 0 0 0 0 0 2.2254 -4.1909 0.5299 C 0 0 0 0 0 0 2.7963 -2.9032 0.5927 C 0 0 0 0 0 0 1.9772 -1.7670 0.4445 C 0 0 0 0 0 0 4.1371 -2.7327 0.8227 O 0 0 0 0 0 0 5.0127 -3.3306 -0.0467 C 0 0 0 0 0 0 5.9517 -4.2570 0.4486 C 0 0 0 0 0 0 6.8640 -4.8784 -0.4268 C 0 0 0 0 0 0 6.8427 -4.5706 -1.8011 C 0 0 0 0 0 0 5.9108 -3.6391 -2.2992 C 0 0 0 0 0 0 4.9989 -3.0177 -1.4233 C 0 0 0 0 0 0 -1.3954 3.9708 -0.7392 C 0 0 0 0 0 0 -0.8128 5.2143 -0.0732 C 0 0 0 0 0 0 -0.4235 4.7093 1.3131 C 0 0 0 0 0 0 -0.0405 3.2389 1.0960 C 0 0 0 0 0 0 -1.4185 1.4497 -2.4959 H 0 0 0 0 0 0 -2.3442 0.2133 -1.6659 H 0 0 0 0 0 0 -2.8949 1.8672 -1.6227 H 0 0 0 0 0 0 -1.2742 -1.0291 0.2304 H 0 0 0 0 0 0 -1.0318 -3.3441 -0.0036 H 0 0 0 0 0 0 0.4109 -5.3278 0.2667 H 0 0 0 0 0 0 2.8498 -5.0652 0.6500 H 0 0 0 0 0 0 2.4495 -0.7997 0.5203 H 0 0 0 0 0 0 5.9709 -4.4915 1.5029 H 0 0 0 0 0 0 7.5815 -5.5896 -0.0434 H 0 0 0 0 0 0 7.5436 -5.0468 -2.4722 H 0 0 0 0 0 0 5.8976 -3.4004 -3.3528 H 0 0 0 0 0 0 4.2878 -2.3017 -1.8075 H 0 0 0 0 0 0 -1.3798 4.0391 -1.8285 H 0 0 0 0 0 0 -2.4329 3.8502 -0.4209 H 0 0 0 0 0 0 -1.5165 6.0481 -0.0389 H 0 0 0 0 0 0 0.0744 5.5524 -0.6124 H 0 0 0 0 0 0 -1.2832 4.7738 1.9829 H 0 0 0 0 0 0 0.3820 5.2935 1.7621 H 0 0 0 0 0 0 -0.4261 2.6210 1.9090 H 0 0 0 0 0 0 1.0450 3.1201 1.0882 H 0 0 0 0 0 0 -0.5770 2.8438 -0.2352 N 0 3 0 0 0 0 0.2488 2.7643 -0.8228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03454010 > 2_S_45_4_1_3 > 48.7361 > 7.05265e-05 > 1 > 2_S_45_4_1_3 > 2_S_45_4_1_3 > ZINC03454010-1312 $$$$ ZINC03454013 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.5931 8.2434 0.8957 C 0 0 0 0 0 0 4.1601 7.4599 -0.3104 C 0 0 2 0 0 0 3.5117 7.6332 -1.1712 H 0 0 0 0 0 0 4.1605 5.9643 0.0324 C 0 0 0 0 0 0 5.2394 5.4564 0.3330 O 0 0 0 0 0 0 2.9883 5.3079 -0.0321 N 0 0 0 0 0 0 2.7259 3.9376 0.2474 C 0 0 0 0 0 0 1.5540 3.3764 -0.3048 C 0 0 0 0 0 0 1.2170 2.0333 -0.0498 C 0 0 0 0 0 0 2.0443 1.2406 0.7667 C 0 0 0 0 0 0 3.2140 1.7901 1.3310 C 0 0 0 0 0 0 3.5464 3.1355 1.0787 C 0 0 0 0 0 0 4.0255 1.0456 2.1479 O 0 0 0 0 0 0 4.5167 -0.1354 1.6539 C 0 0 0 0 0 0 4.2181 -1.3399 2.3210 C 0 0 0 0 0 0 4.7174 -2.5632 1.8326 C 0 0 0 0 0 0 5.5222 -2.5844 0.6767 C 0 0 0 0 0 0 5.8298 -1.3816 0.0113 C 0 0 0 0 0 0 5.3303 -0.1584 0.5004 C 0 0 0 0 0 0 6.0421 7.4016 -1.9907 C 0 0 0 0 0 0 6.8585 8.5558 -2.5885 C 0 0 0 0 0 0 7.1463 9.4764 -1.4061 C 0 0 0 0 0 0 5.9185 9.2882 -0.5193 C 0 0 0 0 0 0 3.4650 9.3042 0.6796 H 0 0 0 0 0 0 2.6076 7.8717 1.1825 H 0 0 0 0 0 0 4.2336 8.1526 1.7751 H 0 0 0 0 0 0 2.1842 5.8299 -0.3464 H 0 0 0 0 0 0 0.8985 3.9622 -0.9330 H 0 0 0 0 0 0 0.3204 1.6071 -0.4771 H 0 0 0 0 0 0 1.7809 0.2109 0.9647 H 0 0 0 0 0 0 4.4359 3.5248 1.5500 H 0 0 0 0 0 0 3.6038 -1.3242 3.2095 H 0 0 0 0 0 0 4.4850 -3.4850 2.3463 H 0 0 0 0 0 0 5.9062 -3.5233 0.3034 H 0 0 0 0 0 0 6.4509 -1.3982 -0.8725 H 0 0 0 0 0 0 5.5704 0.7629 -0.0090 H 0 0 0 0 0 0 6.6678 6.5173 -1.8531 H 0 0 0 0 0 0 5.2307 7.1201 -2.6643 H 0 0 0 0 0 0 6.2608 9.0873 -3.3315 H 0 0 0 0 0 0 7.7681 8.2155 -3.0871 H 0 0 0 0 0 0 7.3005 10.5150 -1.7046 H 0 0 0 0 0 0 8.0458 9.1456 -0.8829 H 0 0 0 0 0 0 5.1090 9.9170 -0.8955 H 0 0 0 0 0 0 6.1110 9.5665 0.5184 H 0 0 0 0 0 0 5.5567 7.8587 -0.6599 N 0 3 0 0 0 0 6.1121 7.3249 0.0036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03454013 > 2_R_45_4_1_3 > 48.9288 > 6.09605e-05 > 1 > 2_R_45_4_1_3 > 2_R_45_4_1_3 > ZINC03454013-1313 $$$$ ZINC03454061 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.9178 0.1507 -0.5735 C 0 0 0 0 0 0 -1.1568 -1.0622 -1.7932 C 0 0 0 0 0 0 -0.5119 0.3449 0.1623 C 0 0 2 0 0 0 0.4507 -0.1221 -0.0570 H 0 0 0 0 0 0 -0.6190 0.3339 1.7138 C 0 0 0 0 0 0 -0.2582 -0.9356 2.3484 N 0 0 0 0 0 0 -0.8979 -2.1062 2.2563 C 0 0 0 0 0 0 -1.7867 -2.2759 1.4199 O 0 0 0 0 0 0 -0.3919 -3.2434 3.1052 C 0 0 0 0 0 0 -0.3507 -4.5273 2.5119 C 0 0 0 0 0 0 0.1039 -5.6487 3.2291 C 0 0 0 0 0 0 0.5198 -5.5024 4.5620 C 0 0 0 0 0 0 0.4664 -4.2397 5.1779 C 0 0 0 0 0 0 0.0026 -3.1072 4.4720 C 0 0 0 0 0 0 -0.0702 -1.5501 5.3322 S 0 0 0 0 0 0 -0.3126 -1.8933 7.0993 C 0 0 0 0 0 0 -0.4384 1.7568 -0.4227 C 0 0 0 0 0 0 -1.2092 2.8206 0.1030 C 0 0 0 0 0 0 -1.1303 4.1092 -0.4603 C 0 0 0 0 0 0 -0.2750 4.3608 -1.5599 C 0 0 0 0 0 0 0.4951 3.3014 -2.0749 C 0 0 0 0 0 0 0.4202 2.0131 -1.5139 C 0 0 0 0 0 0 -0.1367 5.5842 -2.1745 O 0 0 0 0 0 0 -0.8589 6.6896 -1.6499 C 0 0 0 0 0 0 -2.9407 0.9785 -1.2843 H 0 0 0 0 0 0 -3.6592 -0.5821 -0.8957 H 0 0 0 0 0 0 -3.2411 0.5232 0.3986 H 0 0 0 0 0 0 -0.2246 -1.6200 -1.6925 H 0 0 0 0 0 0 -1.9111 -1.7603 -2.1596 H 0 0 0 0 0 0 -1.0154 -0.2920 -2.5530 H 0 0 0 0 0 0 0.0764 1.0721 2.1175 H 0 0 0 0 0 0 -1.6075 0.6398 2.0586 H 0 0 0 0 0 0 0.4322 -0.8969 3.0919 H 0 0 0 0 0 0 -0.6706 -4.6622 1.4884 H 0 0 0 0 0 0 0.1333 -6.6218 2.7583 H 0 0 0 0 0 0 0.8732 -6.3606 5.1165 H 0 0 0 0 0 0 0.7895 -4.1582 6.2041 H 0 0 0 0 0 0 -1.1467 -2.5800 7.2473 H 0 0 0 0 0 0 0.5843 -2.3279 7.5408 H 0 0 0 0 0 0 -0.5331 -0.9684 7.6328 H 0 0 0 0 0 0 -1.8732 2.6741 0.9424 H 0 0 0 0 0 0 -1.7350 4.8946 -0.0309 H 0 0 0 0 0 0 1.1558 3.4896 -2.9100 H 0 0 0 0 0 0 1.0371 1.2319 -1.9350 H 0 0 0 0 0 0 -0.6235 7.5813 -2.2311 H 0 0 0 0 0 0 -1.9359 6.5299 -1.7149 H 0 0 0 0 0 0 -0.5842 6.8908 -0.6136 H 0 0 0 0 0 0 -1.5733 -0.4747 -0.4976 N 0 3 0 0 0 0 -1.6912 -1.2683 0.1411 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 48 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 3 48 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03454061 > 3_S_48_5_17_4 > 21.7582 > 8.86317e-05 > 1 > 3_S_48_5_17_4 > 3_S_48_5_17_4 > ZINC03454061-1314 $$$$ ZINC03454224 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.4006 3.8947 -1.5216 C 0 0 0 0 0 0 3.7555 3.7072 -0.1440 C 0 0 0 0 0 0 2.3228 3.9400 -0.1931 N 0 0 0 0 0 0 1.3406 2.9801 -0.4563 C 0 0 0 0 0 0 1.4686 1.6027 -0.7330 C 0 0 0 0 0 0 0.3241 0.8189 -0.9671 C 0 0 0 0 0 0 -0.9516 1.4099 -0.9255 C 0 0 0 0 0 0 -1.0820 2.7850 -0.6521 C 0 0 0 0 0 0 0.0547 3.5924 -0.4152 C 0 0 0 0 0 0 0.2683 4.9816 -0.1225 C 0 0 0 0 0 0 1.6744 5.1637 0.0005 C 0 0 0 0 0 0 2.2059 6.4391 0.2749 C 0 0 0 0 0 0 1.3500 7.5431 0.4368 C 0 0 0 0 0 0 -0.0476 7.3854 0.3347 C 0 0 0 0 0 0 -0.5747 6.1036 0.0442 C 0 0 0 0 0 0 -0.8460 8.5525 0.4955 N 0 0 0 0 0 0 -2.1568 8.6410 0.7787 C 0 0 0 0 0 0 -2.9172 7.6902 0.9535 O 0 0 0 0 0 0 -2.7590 10.0363 0.9048 C 0 0 0 0 0 0 -4.2111 9.9183 2.9496 C 0 0 0 0 0 0 -5.6639 10.2795 3.2493 C 0 0 0 0 0 0 -6.0166 11.2642 2.1350 C 0 0 0 0 0 0 -5.1471 10.8403 0.9413 C 0 0 0 0 0 0 5.4750 3.7162 -1.4771 H 0 0 0 0 0 0 3.9773 3.2018 -2.2496 H 0 0 0 0 0 0 4.2443 4.9070 -1.8950 H 0 0 0 0 0 0 4.2009 4.3866 0.5829 H 0 0 0 0 0 0 3.9379 2.6989 0.2285 H 0 0 0 0 0 0 2.4443 1.1416 -0.7691 H 0 0 0 0 0 0 0.4253 -0.2359 -1.1789 H 0 0 0 0 0 0 -1.8308 0.8081 -1.1052 H 0 0 0 0 0 0 -2.0646 3.2313 -0.6242 H 0 0 0 0 0 0 3.2741 6.5734 0.3586 H 0 0 0 0 0 0 1.7875 8.5083 0.6456 H 0 0 0 0 0 0 -1.6340 5.9381 -0.0715 H 0 0 0 0 0 0 -0.3304 9.4167 0.4248 H 0 0 0 0 0 0 -2.1283 10.6913 1.5076 H 0 0 0 0 0 0 -2.8055 10.4565 -0.1012 H 0 0 0 0 0 0 -3.9214 8.9587 3.3823 H 0 0 0 0 0 0 -3.5538 10.6857 3.3630 H 0 0 0 0 0 0 -5.7998 10.7007 4.2472 H 0 0 0 0 0 0 -6.2947 9.3912 3.1779 H 0 0 0 0 0 0 -5.7520 12.2776 2.4435 H 0 0 0 0 0 0 -7.0827 11.2660 1.9007 H 0 0 0 0 0 0 -4.7013 11.7184 0.4701 H 0 0 0 0 0 0 -5.7405 10.3258 0.1834 H 0 0 0 0 0 0 -4.1237 9.9085 1.4727 N 0 3 0 0 0 0 -4.3841 8.9631 1.1968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03454224 > 32.8072 > 5.7885e-05 > 1 > ZINC03454224-1315 $$$$ ZINC03459446 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.3176 1.3439 -3.1847 C 0 0 0 0 0 0 2.7473 -0.6431 -1.8495 C 0 0 0 0 0 0 3.0652 1.5883 -0.7159 C 0 0 1 0 0 0 3.1904 2.6367 -0.9954 H 0 0 0 0 0 0 1.9492 1.5941 0.3676 C 0 0 0 0 0 0 0.7702 2.3901 0.0255 N 0 0 0 0 0 0 -0.1037 2.2144 -0.9683 C 0 0 0 0 0 0 0.0709 1.3722 -1.8517 O 0 0 0 0 0 0 -1.2881 3.1436 -0.9291 C 0 0 0 0 0 0 -2.3255 3.0155 -1.8707 C 0 0 0 0 0 0 -3.4134 3.9030 -1.8058 C 0 0 0 0 0 0 -3.4189 4.8883 -0.8012 C 0 0 0 0 0 0 -4.4923 5.7977 -0.7032 C 0 0 0 0 0 0 -4.4887 6.7797 0.3051 C 0 0 0 0 0 0 -3.4150 6.8510 1.2115 C 0 0 0 0 0 0 -2.3461 5.9391 1.1073 C 0 0 0 0 0 0 -2.3301 4.9492 0.1071 C 0 0 0 0 0 0 -1.2887 4.0922 0.0362 N 0 0 0 0 0 0 4.4220 1.1324 -0.1756 C 0 0 0 0 0 0 4.5339 0.0748 0.7579 C 0 0 0 0 0 0 5.7964 -0.3317 1.2322 C 0 0 0 0 0 0 6.9736 0.3147 0.7847 C 0 0 0 0 0 0 6.8570 1.3708 -0.1380 C 0 0 0 0 0 0 5.5976 1.7809 -0.6130 C 0 0 0 0 0 0 8.2460 -0.0169 1.1906 O 0 0 0 0 0 0 8.4001 -1.0427 2.1614 C 0 0 0 0 0 0 4.3928 1.1579 -3.1808 H 0 0 0 0 0 0 2.8965 0.8565 -4.0655 H 0 0 0 0 0 0 3.1559 2.4163 -3.3029 H 0 0 0 0 0 0 2.2202 -1.0113 -0.9692 H 0 0 0 0 0 0 2.2764 -1.1048 -2.7186 H 0 0 0 0 0 0 3.7787 -0.9973 -1.8059 H 0 0 0 0 0 0 2.3509 2.0344 1.2822 H 0 0 0 0 0 0 1.6349 0.5851 0.6362 H 0 0 0 0 0 0 0.4599 3.1330 0.6498 H 0 0 0 0 0 0 -2.2913 2.2436 -2.6282 H 0 0 0 0 0 0 -4.2279 3.8283 -2.5121 H 0 0 0 0 0 0 -5.3206 5.7484 -1.3954 H 0 0 0 0 0 0 -5.3109 7.4794 0.3847 H 0 0 0 0 0 0 -3.4130 7.6050 1.9866 H 0 0 0 0 0 0 -1.5268 5.9982 1.8057 H 0 0 0 0 0 0 3.6624 -0.4451 1.1279 H 0 0 0 0 0 0 5.8402 -1.1434 1.9436 H 0 0 0 0 0 0 7.7524 1.8733 -0.4775 H 0 0 0 0 0 0 5.5548 2.6033 -1.3131 H 0 0 0 0 0 0 9.4590 -1.1661 2.3890 H 0 0 0 0 0 0 7.8909 -0.7912 3.0928 H 0 0 0 0 0 0 8.0294 -2.0001 1.7929 H 0 0 0 0 0 0 2.6754 0.8366 -1.9484 N 0 3 0 0 0 0 1.6775 1.0419 -2.0532 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 49 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 19 1 0 0 0 3 49 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03459446 > 3_R_49_5_19_4 > -6.40678 > 0.000103384 > 1 > 3_R_49_5_19_4 > 3_R_49_5_19_4 > ZINC03459446-1316 $$$$ ZINC03459449 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1765 9.9774 3.8077 C 0 0 0 0 0 0 -3.4291 9.1224 3.3066 C 0 0 0 0 0 0 -1.8888 9.6303 1.4124 C 0 0 2 0 0 0 -2.7161 9.1754 0.8633 H 0 0 0 0 0 0 -0.6047 9.0627 0.7427 C 0 0 0 0 0 0 -0.6147 7.6148 0.5324 N 0 0 0 0 0 0 -0.6565 6.6339 1.4369 C 0 0 0 0 0 0 -0.8331 6.8572 2.6365 O 0 0 0 0 0 0 -0.5003 5.2500 0.8640 C 0 0 0 0 0 0 -0.4463 4.1295 1.7130 C 0 0 0 0 0 0 -0.3038 2.8529 1.1425 C 0 0 0 0 0 0 -0.2243 2.7472 -0.2584 C 0 0 0 0 0 0 -0.0813 1.4839 -0.8690 C 0 0 0 0 0 0 -0.0026 1.3884 -2.2710 C 0 0 0 0 0 0 -0.0667 2.5525 -3.0585 C 0 0 0 0 0 0 -0.2097 3.8109 -2.4414 C 0 0 0 0 0 0 -0.2897 3.9290 -1.0413 C 0 0 0 0 0 0 -0.4274 5.1514 -0.4838 N 0 0 0 0 0 0 -2.0424 11.1413 1.2280 C 0 0 0 0 0 0 -0.9325 12.0162 1.2999 C 0 0 0 0 0 0 -1.1030 13.4049 1.1360 C 0 0 0 0 0 0 -2.3881 13.9466 0.8930 C 0 0 0 0 0 0 -3.4878 13.0720 0.8150 C 0 0 0 0 0 0 -3.3214 11.6841 0.9766 C 0 0 0 0 0 0 -2.6484 15.2872 0.7240 O 0 0 0 0 0 0 -1.5562 16.1957 0.7434 C 0 0 0 0 0 0 -1.5178 11.0065 3.9325 H 0 0 0 0 0 0 -1.2022 9.5001 4.7885 H 0 0 0 0 0 0 -0.1336 9.9973 3.4911 H 0 0 0 0 0 0 -4.0119 8.4723 2.6524 H 0 0 0 0 0 0 -3.4751 8.6941 4.3091 H 0 0 0 0 0 0 -3.9128 10.1000 3.3375 H 0 0 0 0 0 0 0.2977 9.3393 1.2889 H 0 0 0 0 0 0 -0.5008 9.5072 -0.2489 H 0 0 0 0 0 0 -0.4698 7.2360 -0.4022 H 0 0 0 0 0 0 -0.5067 4.2471 2.7869 H 0 0 0 0 0 0 -0.2553 1.9727 1.7676 H 0 0 0 0 0 0 -0.0306 0.5857 -0.2705 H 0 0 0 0 0 0 0.1080 0.4209 -2.7440 H 0 0 0 0 0 0 -0.0053 2.4788 -4.1356 H 0 0 0 0 0 0 -0.2570 4.6994 -3.0503 H 0 0 0 0 0 0 0.0660 11.6465 1.4814 H 0 0 0 0 0 0 -0.2313 14.0397 1.1984 H 0 0 0 0 0 0 -4.4708 13.4796 0.6219 H 0 0 0 0 0 0 -4.1926 11.0491 0.8985 H 0 0 0 0 0 0 -1.0487 16.1893 1.7089 H 0 0 0 0 0 0 -0.8368 15.9725 -0.0457 H 0 0 0 0 0 0 -1.9266 17.2068 0.5738 H 0 0 0 0 0 0 -2.0237 9.2276 2.8461 N 0 3 0 0 0 0 -1.6560 8.2719 2.8660 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 49 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 19 1 0 0 0 3 49 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03459449 > 3_S_49_5_19_4 > -6.40678 > 0.000107285 > 1 > 3_S_49_5_19_4 > 3_S_49_5_19_4 > ZINC03459449-1317 $$$$ ZINC03459475 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.3849 0.8437 4.5903 C 0 0 0 0 0 0 0.9873 1.7942 3.6096 C 0 0 0 0 0 0 0.3400 1.0921 2.6298 C 0 0 0 0 0 0 0.3059 -0.2341 2.9513 O 0 0 0 0 0 0 0.9490 -0.3701 4.1428 C 0 0 0 0 0 0 -0.3303 1.4952 1.3438 C 0 0 1 0 0 0 -0.2324 2.5810 1.2854 H 0 0 0 0 0 0 0.4170 0.9124 0.1026 C 0 0 0 0 0 0 0.5680 -0.5459 0.0772 N 0 0 0 0 0 0 -0.4214 -1.4426 0.0200 C 0 0 0 0 0 0 -1.6039 -1.1009 0.0023 O 0 0 0 0 0 0 -0.0103 -2.8820 -0.0481 C 0 0 0 0 0 0 1.1266 -3.3493 0.6531 C 0 0 0 0 0 0 1.4870 -4.7109 0.5953 C 0 0 0 0 0 0 0.7111 -5.6189 -0.1539 C 0 0 0 0 0 0 -0.4309 -5.1607 -0.8413 C 0 0 0 0 0 0 -0.7924 -3.7996 -0.7835 C 0 0 0 0 0 0 1.0836 -7.0240 -0.2107 C 0 0 0 0 0 0 1.3803 -8.1401 -0.2550 N 0 0 0 0 0 0 -2.5369 2.0558 0.3227 C 0 0 0 0 0 0 -3.9917 1.5901 0.1454 C 0 0 0 0 0 0 -4.7349 1.5917 1.4848 C 0 0 0 0 0 0 -3.9658 0.7424 2.5017 C 0 0 0 0 0 0 -2.5033 1.2044 2.6360 C 0 0 0 0 0 0 1.9249 1.0232 5.5107 H 0 0 0 0 0 0 1.1628 2.8614 3.6280 H 0 0 0 0 0 0 1.0101 -1.3781 4.5328 H 0 0 0 0 0 0 1.4272 1.3249 0.0899 H 0 0 0 0 0 0 -0.0305 1.2344 -0.8373 H 0 0 0 0 0 0 1.5073 -0.9204 0.0609 H 0 0 0 0 0 0 1.7258 -2.6783 1.2517 H 0 0 0 0 0 0 2.3579 -5.0626 1.1322 H 0 0 0 0 0 0 -1.0339 -5.8542 -1.4120 H 0 0 0 0 0 0 -1.6748 -3.4623 -1.3102 H 0 0 0 0 0 0 -2.5203 3.0993 0.6430 H 0 0 0 0 0 0 -2.0531 2.0230 -0.6526 H 0 0 0 0 0 0 -4.0131 0.5885 -0.2893 H 0 0 0 0 0 0 -4.5087 2.2386 -0.5643 H 0 0 0 0 0 0 -5.7463 1.2017 1.3558 H 0 0 0 0 0 0 -4.8444 2.6131 1.8540 H 0 0 0 0 0 0 -3.9955 -0.3066 2.1999 H 0 0 0 0 0 0 -4.4620 0.7896 3.4729 H 0 0 0 0 0 0 -2.0280 0.5228 3.3408 H 0 0 0 0 0 0 -2.4606 2.1993 3.0827 H 0 0 0 0 0 0 -1.8046 1.2140 1.3134 N 0 3 0 0 0 0 -1.8613 0.2559 0.9591 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 45 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03459475 > 6_R_45_3_8_7 > 29.8223 > 6.2087e-05 > 1 > 6_R_45_3_8_7 > 6_R_45_3_8_7 > ZINC03459475-1318 $$$$ ZINC03459477 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.4255 9.6557 -1.1223 C 0 0 0 0 0 0 4.6245 8.2547 -1.2659 C 0 0 0 0 0 0 3.8938 7.6584 -0.2750 C 0 0 0 0 0 0 3.2607 8.6043 0.4762 O 0 0 0 0 0 0 3.5896 9.8140 -0.0544 C 0 0 0 0 0 0 3.6828 6.2314 0.1354 C 0 0 2 0 0 0 4.0229 5.6149 -0.6984 H 0 0 0 0 0 0 2.1749 5.8873 0.3055 C 0 0 0 0 0 0 1.8391 4.4588 0.2594 N 0 0 0 0 0 0 2.2746 3.4937 1.0760 C 0 0 0 0 0 0 3.1219 3.7093 1.9409 O 0 0 0 0 0 0 1.6406 2.1452 0.9101 C 0 0 0 0 0 0 1.4804 1.3059 2.0350 C 0 0 0 0 0 0 0.9031 0.0276 1.8976 C 0 0 0 0 0 0 0.4890 -0.4288 0.6302 C 0 0 0 0 0 0 0.6593 0.3972 -0.4994 C 0 0 0 0 0 0 1.2363 1.6764 -0.3629 C 0 0 0 0 0 0 -0.1052 -1.7490 0.4869 C 0 0 0 0 0 0 -0.5772 -2.7976 0.3721 N 0 0 0 0 0 0 4.3849 6.7627 2.5088 C 0 0 0 0 0 0 5.0601 6.1369 3.7411 C 0 0 0 0 0 0 6.5329 5.8123 3.4542 C 0 0 0 0 0 0 6.6484 4.9310 2.2025 C 0 0 0 0 0 0 5.9302 5.5696 0.9999 C 0 0 0 0 0 0 4.8376 10.4524 -1.7276 H 0 0 0 0 0 0 5.2275 7.7555 -2.0122 H 0 0 0 0 0 0 3.1528 10.6765 0.4326 H 0 0 0 0 0 0 1.6251 6.3442 -0.5194 H 0 0 0 0 0 0 1.7587 6.3352 1.2087 H 0 0 0 0 0 0 1.1004 4.1838 -0.3750 H 0 0 0 0 0 0 1.7983 1.6402 3.0133 H 0 0 0 0 0 0 0.7806 -0.6044 2.7671 H 0 0 0 0 0 0 0.3509 0.0446 -1.4746 H 0 0 0 0 0 0 1.3707 2.2786 -1.2496 H 0 0 0 0 0 0 4.8448 7.7305 2.3007 H 0 0 0 0 0 0 3.3361 6.9535 2.7374 H 0 0 0 0 0 0 4.5312 5.2284 4.0364 H 0 0 0 0 0 0 4.9901 6.8177 4.5915 H 0 0 0 0 0 0 6.9816 5.3086 4.3125 H 0 0 0 0 0 0 7.0972 6.7361 3.3131 H 0 0 0 0 0 0 6.2242 3.9460 2.4083 H 0 0 0 0 0 0 7.7003 4.7627 1.9642 H 0 0 0 0 0 0 5.9905 4.8841 0.1530 H 0 0 0 0 0 0 6.4395 6.4878 0.7004 H 0 0 0 0 0 0 4.5091 5.8649 1.3252 N 0 3 0 0 0 0 4.1042 4.9756 1.6308 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 45 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03459477 > 6_S_45_3_8_7 > 26.9081 > 6.33317e-05 > 1 > 6_S_45_3_8_7 > 6_S_45_3_8_7 > ZINC03459477-1319 $$$$ ZINC03466459 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -7.4703 3.6789 5.7773 C 0 0 0 0 0 0 -6.5392 4.9057 5.8410 C 0 0 0 0 0 0 -5.6747 4.7730 7.1136 C 0 0 0 0 0 0 -7.3873 6.1849 5.9821 C 0 0 0 0 0 0 -5.7013 4.9840 4.5515 C 0 0 0 0 0 0 -6.3560 5.1043 3.3025 C 0 0 0 0 0 0 -5.6233 5.1835 2.1029 C 0 0 0 0 0 0 -4.2181 5.1384 2.1279 C 0 0 0 0 0 0 -3.5509 5.0271 3.3638 C 0 0 0 0 0 0 -4.2845 4.9481 4.5636 C 0 0 0 0 0 0 -3.5191 5.2211 0.9513 O 0 0 0 0 0 0 -2.7157 4.1632 0.6132 C 0 0 0 0 0 0 -3.2302 2.8537 0.5203 C 0 0 0 0 0 0 -2.3902 1.7828 0.1596 C 0 0 0 0 0 0 -1.0218 2.0129 -0.1269 C 0 0 0 0 0 0 -0.5130 3.3260 -0.0259 C 0 0 0 0 0 0 -1.3561 4.3942 0.3353 C 0 0 0 0 0 0 -0.1031 0.9865 -0.4829 N 0 0 0 0 0 0 -0.3604 -0.2422 -0.9627 C 0 0 0 0 0 0 -1.4779 -0.6991 -1.1991 O 0 0 0 0 0 0 0.8300 -1.1475 -1.2643 C 0 0 0 0 0 0 0.8453 -2.9667 -2.9629 C 0 0 0 0 0 0 0.3534 -3.4921 -0.5960 C 0 0 0 0 0 0 -6.8989 2.7577 5.6577 H 0 0 0 0 0 0 -8.0629 3.5809 6.6876 H 0 0 0 0 0 0 -8.1725 3.7372 4.9460 H 0 0 0 0 0 0 -5.0115 5.6293 7.2417 H 0 0 0 0 0 0 -6.2951 4.7179 8.0090 H 0 0 0 0 0 0 -5.0644 3.8694 7.0949 H 0 0 0 0 0 0 -8.0864 6.3098 5.1554 H 0 0 0 0 0 0 -7.9775 6.1736 6.8991 H 0 0 0 0 0 0 -6.7557 7.0737 6.0107 H 0 0 0 0 0 0 -7.4339 5.1425 3.2539 H 0 0 0 0 0 0 -6.1409 5.2810 1.1599 H 0 0 0 0 0 0 -2.4717 5.0046 3.3927 H 0 0 0 0 0 0 -3.7297 4.8653 5.4847 H 0 0 0 0 0 0 -4.2741 2.6711 0.7318 H 0 0 0 0 0 0 -2.8271 0.7971 0.1188 H 0 0 0 0 0 0 0.5261 3.5380 -0.2312 H 0 0 0 0 0 0 -0.9634 5.3987 0.4017 H 0 0 0 0 0 0 0.8662 1.2551 -0.4024 H 0 0 0 0 0 0 1.4092 -0.6867 -2.0666 H 0 0 0 0 0 0 1.4839 -1.2221 -0.3936 H 0 0 0 0 0 0 1.9162 -3.1649 -2.8938 H 0 0 0 0 0 0 0.3481 -3.8895 -3.2663 H 0 0 0 0 0 0 0.6836 -2.2349 -3.7563 H 0 0 0 0 0 0 -0.1343 -3.1223 0.3078 H 0 0 0 0 0 0 -0.1680 -4.4021 -0.8973 H 0 0 0 0 0 0 1.3816 -3.7575 -0.3447 H 0 0 0 0 0 0 0.3062 -2.4756 -1.6735 N 0 3 0 0 0 0 -0.6813 -2.2549 -1.8136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 50 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 50 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03466459 > 5.3372 > 0.000174911 > 1 > ZINC03466459-1320 $$$$ ZINC03477333 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.0140 2.7606 -0.7012 C 0 0 0 0 0 0 -1.2959 1.8707 -0.5485 C 0 0 0 0 0 0 -2.1792 0.6213 -0.7746 C 0 0 0 0 0 0 -1.6397 -0.5303 0.0090 C 0 0 0 0 0 0 -0.3611 -0.5552 0.4942 C 0 0 0 0 0 0 -0.0194 -2.0428 1.3329 S 0 0 0 0 0 0 -1.6695 -2.5741 0.9734 C 0 0 0 0 0 0 -2.3783 -1.6808 0.2733 N 0 0 0 0 0 0 -2.2694 -3.7956 1.3382 N 0 0 0 0 0 0 -1.8024 -4.7152 2.1953 C 0 0 0 0 0 0 -0.7196 -4.6316 2.7721 O 0 0 0 0 0 0 -2.7010 -5.9262 2.4511 C 0 0 0 0 0 0 -3.9870 -5.6950 1.8807 O 0 0 0 0 0 0 -4.8347 -6.7751 1.7717 C 0 0 0 0 0 0 -4.7346 -7.9231 2.5964 C 0 0 0 0 0 0 -5.6293 -8.9980 2.4370 C 0 0 0 0 0 0 -6.6342 -8.9389 1.4554 C 0 0 0 0 0 0 -6.7455 -7.8017 0.6352 C 0 0 0 0 0 0 -5.8524 -6.7196 0.7902 C 0 0 0 0 0 0 -5.9889 -5.5025 -0.1154 C 0 0 0 0 0 0 -4.7970 -5.2594 -1.0342 C 0 0 0 0 0 0 -4.4384 -3.9385 -1.3767 C 0 0 0 0 0 0 -3.3414 -3.6974 -2.2267 C 0 0 0 0 0 0 -2.5934 -4.7751 -2.7374 C 0 0 0 0 0 0 -2.9495 -6.0954 -2.4044 C 0 0 0 0 0 0 -4.0502 -6.3373 -1.5604 C 0 0 0 0 0 0 0.6184 0.5617 0.3547 C 0 0 0 0 0 0 2.0619 2.4940 -0.8504 H 0 0 0 0 0 0 0.7246 3.4204 -1.5208 H 0 0 0 0 0 0 0.9393 3.3260 0.2296 H 0 0 0 0 0 0 -1.5803 2.6467 -1.2611 H 0 0 0 0 0 0 -1.4868 2.2763 0.4473 H 0 0 0 0 0 0 -2.2070 0.3637 -1.8344 H 0 0 0 0 0 0 -3.2105 0.8336 -0.4869 H 0 0 0 0 0 0 -3.1733 -4.0067 0.9377 H 0 0 0 0 0 0 -2.2297 -6.8068 2.0110 H 0 0 0 0 0 0 -2.7825 -6.0783 3.5281 H 0 0 0 0 0 0 -3.9828 -8.0008 3.3668 H 0 0 0 0 0 0 -5.5458 -9.8690 3.0711 H 0 0 0 0 0 0 -7.3208 -9.7648 1.3332 H 0 0 0 0 0 0 -7.5208 -7.7671 -0.1166 H 0 0 0 0 0 0 -6.8827 -5.5945 -0.7332 H 0 0 0 0 0 0 -6.1447 -4.6294 0.5194 H 0 0 0 0 0 0 -5.0048 -3.1034 -0.9900 H 0 0 0 0 0 0 -3.0742 -2.6838 -2.4845 H 0 0 0 0 0 0 -1.7526 -4.5937 -3.3909 H 0 0 0 0 0 0 -2.3831 -6.9263 -2.8006 H 0 0 0 0 0 0 -4.3155 -7.3569 -1.3174 H 0 0 0 0 0 0 0.7349 1.0525 1.3230 H 0 0 0 0 0 0 1.5985 0.1684 0.0788 H 0 0 0 0 0 0 0.1599 1.5498 -0.6660 N 0 3 2 0 0 0 0.2762 1.0910 -1.5601 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 51 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03477333 > 51_R_27_2_1_52 > 14.9563 > 0.000119811 > 1 > 51_R_27_2_1_52 > 51_R_27_2_1_52 > ZINC03477333-1321 $$$$ ZINC03491578 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.8810 6.8620 -12.8756 C 0 0 0 0 0 0 -2.0941 6.3864 -11.4341 C 0 0 0 0 0 0 -2.9636 7.3534 -10.6218 C 0 0 0 0 0 0 -3.1159 6.8495 -9.3059 O 0 0 0 0 0 0 -3.8477 7.5431 -8.4148 C 0 0 0 0 0 0 -4.4052 8.6104 -8.6727 O 0 0 0 0 0 0 -3.9154 6.8851 -7.0761 C 0 0 0 0 0 0 -4.6510 7.5017 -6.0403 C 0 0 0 0 0 0 -4.7363 6.9083 -4.7663 C 0 0 0 0 0 0 -4.0942 5.6806 -4.5018 C 0 0 0 0 0 0 -3.3456 5.0639 -5.5334 C 0 0 0 0 0 0 -3.2616 5.6597 -6.8074 C 0 0 0 0 0 0 -4.2157 5.1568 -3.1847 N 0 0 0 0 0 0 -3.9901 3.9048 -2.7522 C 0 0 0 0 0 0 -3.6419 2.9568 -3.4545 O 0 0 0 0 0 0 -4.2003 3.6237 -1.2670 C 0 0 0 0 0 0 -4.6581 1.4984 -0.0588 C 0 0 0 0 0 0 -2.3215 2.1248 -0.6441 C 0 0 0 0 0 0 -1.8101 0.7421 -0.8729 C 0 0 0 0 0 0 -1.5011 0.1501 -2.0730 C 0 0 0 0 0 0 -1.0401 -1.1908 -1.9297 C 0 0 0 0 0 0 -0.9983 -1.6000 -0.6232 C 0 0 0 0 0 0 -1.5142 -0.3427 0.4631 S 0 0 0 0 0 0 -2.8297 6.9563 -13.4050 H 0 0 0 0 0 0 -1.3850 7.8329 -12.9022 H 0 0 0 0 0 0 -1.2605 6.1578 -13.4308 H 0 0 0 0 0 0 -1.1261 6.2686 -10.9457 H 0 0 0 0 0 0 -2.5585 5.3996 -11.4443 H 0 0 0 0 0 0 -3.9430 7.4657 -11.0898 H 0 0 0 0 0 0 -2.5007 8.3409 -10.5878 H 0 0 0 0 0 0 -5.1560 8.4408 -6.2234 H 0 0 0 0 0 0 -5.3094 7.4129 -4.0019 H 0 0 0 0 0 0 -2.8164 4.1361 -5.3799 H 0 0 0 0 0 0 -2.6853 5.1638 -7.5757 H 0 0 0 0 0 0 -4.5657 5.8210 -2.5104 H 0 0 0 0 0 0 -5.2647 3.7459 -1.0597 H 0 0 0 0 0 0 -3.6626 4.3454 -0.6496 H 0 0 0 0 0 0 -4.6161 1.9186 0.9471 H 0 0 0 0 0 0 -5.6928 1.5380 -0.4025 H 0 0 0 0 0 0 -4.3864 0.4438 0.0032 H 0 0 0 0 0 0 -2.1550 2.4295 0.3907 H 0 0 0 0 0 0 -1.7375 2.8106 -1.2607 H 0 0 0 0 0 0 -1.5817 0.6195 -3.0451 H 0 0 0 0 0 0 -0.7524 -1.7994 -2.7771 H 0 0 0 0 0 0 -0.6801 -2.5598 -0.2332 H 0 0 0 0 0 0 -3.7620 2.2333 -0.9846 N 0 3 2 0 0 0 -3.8359 1.8048 -1.9054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 46 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 46 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03491578 > 46_S_18_16_17_47 > -1.57031 > 9.63371e-05 > 1 > 46_S_18_16_17_47 > 46_S_18_16_17_47 > ZINC03491578-1322 $$$$ ZINC03534436 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.2708 6.5588 -1.0334 C 0 0 0 0 0 0 -6.5124 6.8356 -2.3907 C 0 0 0 0 0 0 -5.6267 6.3530 -3.3719 C 0 0 0 0 0 0 -4.5018 5.5826 -3.0071 C 0 0 0 0 0 0 -4.2629 5.2834 -1.6360 C 0 0 0 0 0 0 -5.1488 5.7946 -0.6595 C 0 0 0 0 0 0 -3.0614 4.5057 -1.1766 C 0 0 0 0 0 0 -2.4158 4.8617 -0.1926 O 0 0 0 0 0 0 -2.7792 3.3617 -1.8118 N 0 0 0 0 0 0 -1.5922 2.5144 -1.6470 C 0 0 0 0 0 0 -1.4043 1.8802 -0.2401 C 0 0 1 0 0 0 -2.3901 1.5016 0.0352 H 0 0 0 0 0 0 -0.4847 0.6960 -0.2716 C 0 0 0 0 0 0 -0.5774 -0.5809 0.2104 C 0 0 0 0 0 0 0.6433 -1.2269 -0.1293 C 0 0 0 0 0 0 1.3935 -0.2985 -0.7923 C 0 0 0 0 0 0 0.7207 0.8814 -0.8818 O 0 0 0 0 0 0 0.4150 3.3336 0.7524 C 0 0 0 0 0 0 0.6285 4.5375 1.6857 C 0 0 0 0 0 0 0.2149 4.1968 3.1243 C 0 0 0 0 0 0 -1.2277 3.6724 3.1524 C 0 0 0 0 0 0 -1.4137 2.4935 2.1799 C 0 0 0 0 0 0 -3.5942 5.1230 -4.0637 N 0 3 0 0 0 0 -2.7421 5.9045 -4.4620 O 0 0 0 0 0 0 -3.7103 3.9576 -4.4294 O 0 5 0 0 0 0 -6.9439 6.9419 -0.2783 H 0 0 0 0 0 0 -7.3705 7.4278 -2.6785 H 0 0 0 0 0 0 -5.8042 6.5800 -4.4141 H 0 0 0 0 0 0 -4.9696 5.6056 0.3898 H 0 0 0 0 0 0 -3.3773 3.1280 -2.5994 H 0 0 0 0 0 0 -0.7031 3.0580 -1.9687 H 0 0 0 0 0 0 -1.7093 1.7074 -2.3728 H 0 0 0 0 0 0 -1.4176 -1.0116 0.7381 H 0 0 0 0 0 0 0.9374 -2.2472 0.0789 H 0 0 0 0 0 0 2.3767 -0.3154 -1.2450 H 0 0 0 0 0 0 1.0875 2.5266 1.0488 H 0 0 0 0 0 0 0.6916 3.6186 -0.2629 H 0 0 0 0 0 0 0.0543 5.3946 1.3278 H 0 0 0 0 0 0 1.6756 4.8452 1.6646 H 0 0 0 0 0 0 0.3081 5.0782 3.7616 H 0 0 0 0 0 0 0.8921 3.4475 3.5387 H 0 0 0 0 0 0 -1.9154 4.4799 2.8931 H 0 0 0 0 0 0 -1.4902 3.3659 4.1666 H 0 0 0 0 0 0 -2.4622 2.1918 2.1924 H 0 0 0 0 0 0 -0.8329 1.6321 2.5158 H 0 0 0 0 0 0 -1.0016 2.8720 0.8017 N 0 3 0 0 0 0 -1.5529 3.7010 0.5638 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 46 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 46 47 1 0 0 0 M CHG 3 23 1 25 -1 46 1 M END > ZINC03534436 > 11_S_46_13_10_12 > 19.6011 > 9.4377e-05 > 1 > 11_S_46_13_10_12 > 11_S_46_13_10_12 > ZINC03534436-1323 $$$$ ZINC03534437 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.0878 0.6009 -0.7205 C 0 0 0 0 0 0 -1.7750 1.7154 -0.2068 C 0 0 0 0 0 0 -1.1294 2.5879 0.6900 C 0 0 0 0 0 0 0.2087 2.3598 1.0815 C 0 0 0 0 0 0 0.8936 1.2181 0.5778 C 0 0 0 0 0 0 0.2409 0.3509 -0.3281 C 0 0 0 0 0 0 2.2827 0.8995 1.0318 C 0 0 0 0 0 0 2.5885 0.8882 2.2219 O 0 0 0 0 0 0 3.1980 0.7676 0.0688 N 0 0 0 0 0 0 4.6405 0.5964 0.2731 C 0 0 0 0 0 0 5.3540 1.8283 0.9056 C 0 0 2 0 0 0 4.9834 2.6880 0.3444 H 0 0 0 0 0 0 6.8383 1.7913 0.6958 C 0 0 0 0 0 0 7.7465 2.7039 0.2336 C 0 0 0 0 0 0 9.0175 2.0679 0.2899 C 0 0 0 0 0 0 8.7943 0.8146 0.7835 C 0 0 0 0 0 0 7.4700 0.6328 1.0406 O 0 0 0 0 0 0 5.0907 3.4761 2.7656 C 0 0 0 0 0 0 4.4490 3.6804 4.1499 C 0 0 0 0 0 0 5.0707 2.7446 5.1958 C 0 0 0 0 0 0 5.0014 1.2888 4.7136 C 0 0 0 0 0 0 5.6407 1.1376 3.3223 C 0 0 0 0 0 0 0.8675 3.3335 1.9757 N 0 3 0 0 0 0 0.2461 3.7238 2.9548 O 0 0 0 0 0 0 1.9995 3.7216 1.6839 O 0 5 0 0 0 0 -1.5888 -0.0709 -1.4048 H 0 0 0 0 0 0 -2.7990 1.9021 -0.5009 H 0 0 0 0 0 0 -1.6604 3.4480 1.0746 H 0 0 0 0 0 0 0.7425 -0.5289 -0.7071 H 0 0 0 0 0 0 2.8595 0.7997 -0.8847 H 0 0 0 0 0 0 4.8334 -0.3154 0.8404 H 0 0 0 0 0 0 5.0665 0.4185 -0.7159 H 0 0 0 0 0 0 7.5341 3.7071 -0.1103 H 0 0 0 0 0 0 9.9783 2.4733 0.0012 H 0 0 0 0 0 0 9.4362 -0.0297 1.0002 H 0 0 0 0 0 0 6.1379 3.7838 2.7880 H 0 0 0 0 0 0 4.5901 4.1260 2.0465 H 0 0 0 0 0 0 3.3732 3.5023 4.0924 H 0 0 0 0 0 0 4.5644 4.7188 4.4658 H 0 0 0 0 0 0 4.5523 2.8502 6.1506 H 0 0 0 0 0 0 6.1090 3.0276 5.3786 H 0 0 0 0 0 0 3.9614 0.9577 4.6857 H 0 0 0 0 0 0 5.5063 0.6375 5.4294 H 0 0 0 0 0 0 5.5436 0.1013 2.9976 H 0 0 0 0 0 0 6.7090 1.3495 3.3939 H 0 0 0 0 0 0 4.9945 2.0536 2.3397 N 0 3 0 0 0 0 4.0040 1.8104 2.3871 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 46 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 46 47 1 0 0 0 M CHG 3 23 1 25 -1 46 1 M END > ZINC03534437 > 11_R_46_13_10_12 > 13.3116 > 6.36285e-05 > 1 > 11_R_46_13_10_12 > 11_R_46_13_10_12 > ZINC03534437-1324 $$$$ ZINC03537921 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.9602 3.7251 -2.7031 C 0 0 0 0 0 0 -2.9450 3.3774 -1.2054 C 0 0 0 0 0 0 -3.7323 4.4076 -0.3813 C 0 0 0 0 0 0 -3.4544 1.9548 -0.9473 C 0 0 0 0 0 0 -4.7613 1.6267 -1.3756 C 0 0 0 0 0 0 -5.2895 0.3398 -1.1739 C 0 0 0 0 0 0 -4.5162 -0.6391 -0.5300 C 0 0 0 0 0 0 -3.2170 -0.3297 -0.0908 C 0 0 0 0 0 0 -2.6674 0.9597 -0.3012 C 0 0 0 0 0 0 -1.3691 1.2964 0.1756 N 0 0 0 0 0 0 -0.3003 0.4943 0.3112 C 0 0 0 0 0 0 -0.2714 -0.7070 0.0450 O 0 0 0 0 0 0 0.9922 1.1191 0.8242 C 0 0 0 0 0 0 2.8926 -0.0408 1.9509 C 0 0 0 0 0 0 3.8676 -1.2228 1.8135 C 0 0 0 0 0 0 4.6477 -1.1201 0.5811 N 0 0 0 0 0 0 3.8476 -0.9956 -0.6347 C 0 0 0 0 0 0 2.8716 0.1896 -0.5200 C 0 0 0 0 0 0 5.9992 -0.9883 0.5734 C 0 0 0 0 0 0 6.7652 -1.7029 -0.3751 C 0 0 0 0 0 0 8.1686 -1.5841 -0.4008 C 0 0 0 0 0 0 8.8226 -0.7441 0.5196 C 0 0 0 0 0 0 8.0701 -0.0199 1.4632 C 0 0 0 0 0 0 6.6676 -0.1366 1.4912 C 0 0 0 0 0 0 5.9620 0.6020 2.3843 F 0 0 0 0 0 0 -3.9705 3.7296 -3.1131 H 0 0 0 0 0 0 -2.5356 4.7134 -2.8823 H 0 0 0 0 0 0 -2.3753 3.0070 -3.2788 H 0 0 0 0 0 0 -1.9057 3.4640 -0.8971 H 0 0 0 0 0 0 -3.6777 4.1854 0.6848 H 0 0 0 0 0 0 -3.3412 5.4149 -0.5286 H 0 0 0 0 0 0 -4.7870 4.4245 -0.6584 H 0 0 0 0 0 0 -5.3765 2.3675 -1.8653 H 0 0 0 0 0 0 -6.2907 0.1063 -1.5085 H 0 0 0 0 0 0 -4.9235 -1.6266 -0.3659 H 0 0 0 0 0 0 -2.6636 -1.1032 0.4200 H 0 0 0 0 0 0 -1.2438 2.2786 0.3664 H 0 0 0 0 0 0 1.2413 2.0200 0.2609 H 0 0 0 0 0 0 0.8279 1.4181 1.8607 H 0 0 0 0 0 0 3.4454 0.8838 2.1254 H 0 0 0 0 0 0 2.2547 -0.1993 2.8219 H 0 0 0 0 0 0 3.3147 -2.1639 1.7929 H 0 0 0 0 0 0 4.5156 -1.2870 2.6898 H 0 0 0 0 0 0 3.3029 -1.9273 -0.7994 H 0 0 0 0 0 0 4.4850 -0.8547 -1.5099 H 0 0 0 0 0 0 2.2158 0.2064 -1.3924 H 0 0 0 0 0 0 3.4320 1.1264 -0.5244 H 0 0 0 0 0 0 6.2870 -2.3669 -1.0802 H 0 0 0 0 0 0 8.7457 -2.1434 -1.1243 H 0 0 0 0 0 0 9.9001 -0.6539 0.5012 H 0 0 0 0 0 0 8.5679 0.6324 2.1657 H 0 0 0 0 0 0 2.0663 0.1000 0.7261 N 0 3 0 0 0 0 1.5290 -0.7593 0.6296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03537921 > 31.3489 > 0.000116753 > 1 > ZINC03537921-1325 $$$$ ZINC03537937 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.2857 -8.9187 -0.5772 C 0 0 0 0 0 0 -1.3635 -8.4734 -1.7190 C 0 0 0 0 0 0 -2.1299 -7.8157 -2.8586 C 0 0 0 0 0 0 -2.5193 -8.6164 -3.9518 C 0 0 0 0 0 0 -3.2281 -8.0571 -5.0284 C 0 0 0 0 0 0 -3.5665 -6.6934 -5.0131 C 0 0 0 0 0 0 -3.1961 -5.8759 -3.9256 C 0 0 0 0 0 0 -2.4516 -6.4335 -2.8509 C 0 0 0 0 0 0 -2.0846 -5.6545 -1.7247 N 0 0 0 0 0 0 -1.1865 -4.6592 -1.7332 C 0 0 0 0 0 0 -0.6236 -4.2312 -2.7408 O 0 0 0 0 0 0 -0.8350 -3.9993 -0.4059 C 0 0 0 0 0 0 -0.6295 -1.5351 -0.6916 C 0 0 0 0 0 0 0.3203 -0.4291 -1.1797 C 0 0 0 0 0 0 1.5709 -0.4428 -0.4219 N 0 0 0 0 0 0 2.2686 -1.7261 -0.4259 C 0 0 0 0 0 0 1.3367 -2.8543 0.0559 C 0 0 0 0 0 0 1.9765 0.5991 0.3488 C 0 0 0 0 0 0 3.3363 0.9837 0.3441 C 0 0 0 0 0 0 3.7799 2.0629 1.1332 C 0 0 0 0 0 0 2.8684 2.7676 1.9414 C 0 0 0 0 0 0 1.5131 2.3885 1.9618 C 0 0 0 0 0 0 1.0669 1.3104 1.1743 C 0 0 0 0 0 0 -0.2364 0.9396 1.2416 F 0 0 0 0 0 0 -3.6330 -4.4203 -3.9403 C 0 0 0 0 0 0 -1.7166 -9.3991 0.2193 H 0 0 0 0 0 0 -2.8278 -8.0795 -0.1429 H 0 0 0 0 0 0 -3.0234 -9.6393 -0.9333 H 0 0 0 0 0 0 -0.8281 -9.3414 -2.1072 H 0 0 0 0 0 0 -0.5901 -7.8014 -1.3480 H 0 0 0 0 0 0 -2.2767 -9.6695 -3.9717 H 0 0 0 0 0 0 -3.5213 -8.6776 -5.8637 H 0 0 0 0 0 0 -4.1245 -6.2817 -5.8421 H 0 0 0 0 0 0 -2.4235 -6.0015 -0.8400 H 0 0 0 0 0 0 -0.3365 -4.7403 0.2211 H 0 0 0 0 0 0 -1.7394 -3.6843 0.1176 H 0 0 0 0 0 0 -0.9794 -1.3095 0.3171 H 0 0 0 0 0 0 -1.5109 -1.5675 -1.3345 H 0 0 0 0 0 0 -0.1679 0.5458 -1.1239 H 0 0 0 0 0 0 0.5545 -0.5759 -2.2359 H 0 0 0 0 0 0 2.6279 -1.9301 -1.4365 H 0 0 0 0 0 0 3.1536 -1.6919 0.2126 H 0 0 0 0 0 0 1.1284 -2.7299 1.1202 H 0 0 0 0 0 0 1.8409 -3.8150 -0.0611 H 0 0 0 0 0 0 4.0511 0.4693 -0.2813 H 0 0 0 0 0 0 4.8208 2.3552 1.1141 H 0 0 0 0 0 0 3.2082 3.5973 2.5460 H 0 0 0 0 0 0 0.8121 2.9217 2.5872 H 0 0 0 0 0 0 -2.8085 -3.7812 -4.2557 H 0 0 0 0 0 0 -4.4582 -4.2673 -4.6367 H 0 0 0 0 0 0 -3.9746 -4.1004 -2.9565 H 0 0 0 0 0 0 0.0574 -2.8513 -0.6984 N 0 3 0 0 0 0 0.2921 -3.0238 -1.6749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03537937 > 28.6064 > 9.47852e-05 > 1 > ZINC03537937-1326 $$$$ ZINC03537957 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -8.1885 -0.8591 1.4467 C 0 0 0 0 0 0 -8.4546 -1.9055 0.3394 C 0 0 1 0 0 0 -9.5201 -2.1418 0.3479 H 0 0 0 0 0 0 -8.1781 -1.3663 -1.0708 C 0 0 0 0 0 0 -7.4916 -2.0634 -1.8156 O 0 0 0 0 0 0 -8.7227 -0.1858 -1.4054 N 0 0 0 0 0 0 -8.6238 0.5608 -2.6106 C 0 0 0 0 0 0 -8.0617 0.0732 -3.8152 C 0 0 0 0 0 0 -8.0102 0.8864 -4.9700 C 0 0 0 0 0 0 -8.5347 2.1961 -4.9030 C 0 0 0 0 0 0 -9.1024 2.6843 -3.7107 C 0 0 0 0 0 0 -9.1534 1.8684 -2.5548 C 0 0 0 0 0 0 -9.6950 2.2683 -1.3488 O 0 0 0 0 0 0 -10.2356 3.5811 -1.2612 C 0 0 0 0 0 0 -7.4203 0.3740 -6.2240 N 0 3 0 0 0 0 -6.9866 -0.7736 -6.2309 O 0 0 0 0 0 0 -7.3933 1.1202 -7.1962 O 0 5 0 0 0 0 -6.2910 -3.0336 1.0138 C 0 0 0 0 0 0 -5.5204 -4.3559 0.8769 C 0 0 0 0 0 0 -6.2470 -5.5106 1.5964 C 0 0 0 0 0 0 -7.6908 -5.6070 1.0716 C 0 0 0 0 0 0 -8.4332 -4.2632 1.1900 C 0 0 0 0 0 0 -5.5048 -6.8573 1.4637 C 0 0 0 0 0 0 -4.0969 -6.8107 2.0280 C 0 0 0 0 0 0 -2.9838 -6.7528 1.1619 C 0 0 0 0 0 0 -1.6794 -6.6991 1.6898 C 0 0 0 0 0 0 -1.4820 -6.7056 3.0838 C 0 0 0 0 0 0 -2.5896 -6.7685 3.9508 C 0 0 0 0 0 0 -3.8948 -6.8218 3.4245 C 0 0 0 0 0 0 -8.3319 -1.2839 2.4409 H 0 0 0 0 0 0 -7.1788 -0.4481 1.3973 H 0 0 0 0 0 0 -8.8761 -0.0156 1.3673 H 0 0 0 0 0 0 -9.2455 0.3102 -0.6955 H 0 0 0 0 0 0 -7.6645 -0.9270 -3.8869 H 0 0 0 0 0 0 -8.5052 2.8342 -5.7756 H 0 0 0 0 0 0 -9.4923 3.6912 -3.7143 H 0 0 0 0 0 0 -9.4749 4.3403 -1.4492 H 0 0 0 0 0 0 -11.0638 3.7200 -1.9577 H 0 0 0 0 0 0 -10.6222 3.7470 -0.2556 H 0 0 0 0 0 0 -5.7641 -2.2572 0.4559 H 0 0 0 0 0 0 -6.2968 -2.7259 2.0609 H 0 0 0 0 0 0 -4.5185 -4.2242 1.2901 H 0 0 0 0 0 0 -5.3793 -4.6009 -0.1776 H 0 0 0 0 0 0 -6.2918 -5.2695 2.6605 H 0 0 0 0 0 0 -8.2355 -6.3741 1.6257 H 0 0 0 0 0 0 -7.6849 -5.9365 0.0307 H 0 0 0 0 0 0 -8.5781 -4.0043 2.2406 H 0 0 0 0 0 0 -9.4268 -4.3728 0.7519 H 0 0 0 0 0 0 -6.0521 -7.6426 1.9880 H 0 0 0 0 0 0 -5.4631 -7.1698 0.4190 H 0 0 0 0 0 0 -3.1198 -6.7527 0.0899 H 0 0 0 0 0 0 -0.8273 -6.6596 1.0260 H 0 0 0 0 0 0 -0.4800 -6.6707 3.4881 H 0 0 0 0 0 0 -2.4351 -6.7827 5.0204 H 0 0 0 0 0 0 -4.7361 -6.8775 4.1000 H 0 0 0 0 0 0 -7.6849 -3.1752 0.5073 N 0 3 0 0 0 0 -7.5699 -3.4482 -0.4673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 56 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 3 15 1 17 -1 56 1 M END > ZINC03537957 > 2_S_56_4_1_3 > 30.8076 > 8.19777e-05 > 1 > 2_S_56_4_1_3 > 2_S_56_4_1_3 > ZINC03537957-1327 $$$$ ZINC03537959 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.7527 2.9982 -1.2494 C 0 0 0 0 0 0 3.8045 1.9737 -0.1277 C 0 0 0 0 0 0 5.0460 1.6892 0.4772 C 0 0 0 0 0 0 5.1342 0.7471 1.5183 C 0 0 0 0 0 0 3.9797 0.0776 1.9790 C 0 0 0 0 0 0 2.7372 0.3662 1.3701 C 0 0 0 0 0 0 2.6382 1.2992 0.3090 C 0 0 0 0 0 0 1.3959 1.6263 -0.3064 N 0 0 0 0 0 0 0.3014 0.8549 -0.4220 C 0 0 0 0 0 0 0.2111 -0.3085 -0.0333 O 0 0 0 0 0 0 -0.9230 1.4488 -1.1103 C 0 0 0 0 0 0 -2.7747 0.2091 -2.2316 C 0 0 0 0 0 0 -3.7806 -0.9402 -2.0504 C 0 0 0 0 0 0 -4.7564 -0.6691 -0.8861 C 0 0 0 0 0 0 -3.9519 -0.3682 0.3914 C 0 0 0 0 0 0 -2.9483 0.7773 0.1703 C 0 0 0 0 0 0 -5.7587 -1.8220 -0.6656 C 0 0 0 0 0 0 -6.5911 -2.1212 -1.8986 C 0 0 0 0 0 0 -7.6369 -1.2509 -2.2730 C 0 0 0 0 0 0 -8.4039 -1.5203 -3.4230 C 0 0 0 0 0 0 -8.1300 -2.6610 -4.2017 C 0 0 0 0 0 0 -7.0908 -3.5345 -3.8284 C 0 0 0 0 0 0 -6.3231 -3.2667 -2.6785 C 0 0 0 0 0 0 4.0646 -0.9018 3.0813 N 0 3 0 0 0 0 5.1685 -1.1440 3.5565 O 0 0 0 0 0 0 3.0241 -1.4234 3.4708 O 0 5 0 0 0 0 3.1530 3.8601 -0.9564 H 0 0 0 0 0 0 4.7506 3.3613 -1.4996 H 0 0 0 0 0 0 3.3285 2.5601 -2.1532 H 0 0 0 0 0 0 5.9451 2.1919 0.1482 H 0 0 0 0 0 0 6.0952 0.5421 1.9701 H 0 0 0 0 0 0 1.8613 -0.1412 1.7446 H 0 0 0 0 0 0 1.3819 2.5286 -0.7577 H 0 0 0 0 0 0 -1.1755 2.4213 -0.6843 H 0 0 0 0 0 0 -0.6696 1.6085 -2.1597 H 0 0 0 0 0 0 -3.2932 1.1123 -2.5587 H 0 0 0 0 0 0 -2.0708 -0.0564 -3.0225 H 0 0 0 0 0 0 -3.2501 -1.8788 -1.8789 H 0 0 0 0 0 0 -4.3329 -1.0752 -2.9825 H 0 0 0 0 0 0 -5.3384 0.2207 -1.1352 H 0 0 0 0 0 0 -3.4234 -1.2655 0.7198 H 0 0 0 0 0 0 -4.6313 -0.1057 1.2048 H 0 0 0 0 0 0 -2.3638 0.9233 1.0808 H 0 0 0 0 0 0 -3.4828 1.7108 -0.0155 H 0 0 0 0 0 0 -5.2365 -2.7291 -0.3566 H 0 0 0 0 0 0 -6.4404 -1.5783 0.1513 H 0 0 0 0 0 0 -7.8628 -0.3770 -1.6792 H 0 0 0 0 0 0 -9.2089 -0.8568 -3.7059 H 0 0 0 0 0 0 -8.7234 -2.8710 -5.0805 H 0 0 0 0 0 0 -6.8890 -4.4149 -4.4221 H 0 0 0 0 0 0 -5.5333 -3.9499 -2.4007 H 0 0 0 0 0 0 -2.0411 0.4817 -0.9697 N 0 3 0 0 0 0 -1.5340 -0.3654 -0.7134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 52 53 1 0 0 0 M CHG 3 24 1 26 -1 52 1 M END > ZINC03537959 > 23.2278 > 7.4986e-05 > 1 > ZINC03537959-1328 $$$$ ZINC03537961 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.6966 -9.8093 4.4244 C 0 0 0 0 0 0 -3.4158 -8.9335 3.5888 C 0 0 0 0 0 0 -2.8640 -8.5170 2.3619 C 0 0 0 0 0 0 -1.5880 -8.9738 1.9674 C 0 0 0 0 0 0 -0.8725 -9.8555 2.8052 C 0 0 0 0 0 0 -1.4259 -10.2713 4.0317 C 0 0 0 0 0 0 -0.9842 -8.5182 0.6519 C 0 0 0 0 0 0 0.1329 -7.4695 0.8383 C 0 0 0 0 0 0 0.7539 -7.0599 -0.5097 C 0 0 0 0 0 0 1.8625 -6.0072 -0.3284 C 0 0 0 0 0 0 0.7741 -5.1705 1.7313 C 0 0 0 0 0 0 -0.3517 -6.2065 1.5805 C 0 0 0 0 0 0 2.3104 -3.6828 0.4604 C 0 0 0 0 0 0 1.5802 -2.4430 -0.0447 C 0 0 0 0 0 0 0.4453 -2.6106 -0.4881 O 0 0 0 0 0 0 2.2298 -1.2689 0.0282 N 0 0 0 0 0 0 1.8041 -0.0281 -0.3470 C 0 0 0 0 0 0 2.5410 1.1344 -0.2509 C 0 0 0 0 0 0 1.8599 2.3003 -0.7132 C 0 0 0 0 0 0 0.5969 2.0298 -1.1644 C 0 0 0 0 0 0 0.2235 0.3375 -1.0284 S 0 0 0 0 0 0 3.8676 1.2757 0.2477 C 0 0 0 0 0 0 4.9446 1.3215 0.6649 N 0 0 0 0 0 0 -3.1237 -10.1337 5.3629 H 0 0 0 0 0 0 -4.3951 -8.5876 3.8881 H 0 0 0 0 0 0 -3.4302 -7.8496 1.7283 H 0 0 0 0 0 0 0.0999 -10.2237 2.5117 H 0 0 0 0 0 0 -0.8800 -10.9513 4.6703 H 0 0 0 0 0 0 -1.7752 -8.1250 0.0111 H 0 0 0 0 0 0 -0.5937 -9.3980 0.1372 H 0 0 0 0 0 0 0.9150 -7.9353 1.4416 H 0 0 0 0 0 0 -0.0215 -6.6708 -1.1727 H 0 0 0 0 0 0 1.1642 -7.9386 -1.0112 H 0 0 0 0 0 0 2.2300 -5.7033 -1.3104 H 0 0 0 0 0 0 2.7091 -6.4418 0.2066 H 0 0 0 0 0 0 1.5527 -5.5600 2.3900 H 0 0 0 0 0 0 0.3753 -4.2731 2.2083 H 0 0 0 0 0 0 -1.1985 -5.7650 1.0515 H 0 0 0 0 0 0 -0.7232 -6.4700 2.5727 H 0 0 0 0 0 0 3.1716 -3.8564 -0.1870 H 0 0 0 0 0 0 2.6914 -3.5188 1.4700 H 0 0 0 0 0 0 3.1657 -1.2909 0.4091 H 0 0 0 0 0 0 2.3121 3.2832 -0.6996 H 0 0 0 0 0 0 -0.1368 2.7162 -1.5676 H 0 0 0 0 0 0 1.3596 -4.8215 0.4114 N 0 3 0 0 0 0 0.6026 -4.4108 -0.1364 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 45 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 22 23 3 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03537961 > 23.3266 > 0.00011021 > 1 > ZINC03537961-1329 $$$$ ZINC03537966 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.9152 -0.5495 -0.5081 C 0 0 0 0 0 0 -1.6947 -0.8643 0.3874 C 0 0 1 0 0 0 -0.8029 -0.4769 -0.1084 H 0 0 0 0 0 0 -1.7461 -0.1394 1.7399 C 0 0 0 0 0 0 -1.5598 -0.8182 2.7487 O 0 0 0 0 0 0 -1.9474 1.1908 1.7332 N 0 0 0 0 0 0 -2.0378 2.0841 2.8368 C 0 0 0 0 0 0 -2.3351 1.6744 4.1604 C 0 0 0 0 0 0 -2.4246 2.6249 5.1966 C 0 0 0 0 0 0 -2.2274 3.9932 4.9252 C 0 0 0 0 0 0 -1.9442 4.4075 3.6087 C 0 0 0 0 0 0 -1.8544 3.4589 2.5710 C 0 0 0 0 0 0 -2.3200 4.9726 5.9970 C 0 0 0 0 0 0 -2.3937 5.7507 6.8483 N 0 0 0 0 0 0 -0.5321 -2.9841 -0.2704 C 0 0 0 0 0 0 -0.1678 -4.3924 0.2292 C 0 0 0 0 0 0 -1.4198 -5.2662 0.4504 C 0 0 0 0 0 0 -2.3939 -4.5298 1.3871 C 0 0 0 0 0 0 -2.7327 -3.1271 0.8546 C 0 0 0 0 0 0 -1.0797 -6.6750 0.9815 C 0 0 0 0 0 0 -0.1454 -7.4407 0.0631 C 0 0 0 0 0 0 -0.6314 -7.9846 -1.1449 C 0 0 0 0 0 0 0.2358 -8.6866 -2.0042 C 0 0 0 0 0 0 1.5910 -8.8493 -1.6588 C 0 0 0 0 0 0 2.0786 -8.3126 -0.4519 C 0 0 0 0 0 0 1.2126 -7.6105 0.4086 C 0 0 0 0 0 0 -3.8627 -0.7615 -0.0100 H 0 0 0 0 0 0 -2.9373 0.5037 -0.7916 H 0 0 0 0 0 0 -2.8872 -1.1206 -1.4368 H 0 0 0 0 0 0 -2.0091 1.6367 0.8302 H 0 0 0 0 0 0 -2.5080 0.6394 4.4140 H 0 0 0 0 0 0 -2.6487 2.3010 6.2039 H 0 0 0 0 0 0 -1.7956 5.4572 3.3939 H 0 0 0 0 0 0 -1.6357 3.8077 1.5719 H 0 0 0 0 0 0 -0.9603 -3.0408 -1.2731 H 0 0 0 0 0 0 0.3831 -2.3950 -0.3511 H 0 0 0 0 0 0 0.4046 -4.3246 1.1562 H 0 0 0 0 0 0 0.4967 -4.8632 -0.4980 H 0 0 0 0 0 0 -1.9140 -5.3955 -0.5147 H 0 0 0 0 0 0 -1.9657 -4.4536 2.3886 H 0 0 0 0 0 0 -3.3126 -5.1094 1.4967 H 0 0 0 0 0 0 -3.3925 -2.6272 1.5663 H 0 0 0 0 0 0 -3.2854 -3.2192 -0.0821 H 0 0 0 0 0 0 -0.6333 -6.6110 1.9753 H 0 0 0 0 0 0 -1.9916 -7.2625 1.1021 H 0 0 0 0 0 0 -1.6711 -7.8736 -1.4173 H 0 0 0 0 0 0 -0.1385 -9.1082 -2.9264 H 0 0 0 0 0 0 2.2548 -9.3940 -2.3155 H 0 0 0 0 0 0 3.1171 -8.4472 -0.1842 H 0 0 0 0 0 0 1.5994 -7.2098 1.3345 H 0 0 0 0 0 0 -1.4953 -2.3225 0.6480 N 0 3 0 0 0 0 -1.0619 -2.2874 1.5689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 3 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03537966 > 2_S_51_4_1_3 > 40.0859 > 9.47404e-05 > 1 > 2_S_51_4_1_3 > 2_S_51_4_1_3 > ZINC03537966-1330 $$$$ ZINC03537967 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.0412 3.3460 -0.4711 C 0 0 0 0 0 0 -2.3464 4.1496 -0.6578 C 0 0 2 0 0 0 -2.9892 3.8946 0.1867 H 0 0 0 0 0 0 -3.1044 3.6873 -1.9211 C 0 0 0 0 0 0 -3.2706 4.4802 -2.8419 O 0 0 0 0 0 0 -3.5430 2.4146 -1.9330 N 0 0 0 0 0 0 -4.2633 1.7298 -2.9512 C 0 0 0 0 0 0 -5.0412 2.3819 -3.9400 C 0 0 0 0 0 0 -5.7422 1.6307 -4.9041 C 0 0 0 0 0 0 -5.6835 0.2232 -4.8888 C 0 0 0 0 0 0 -4.9225 -0.4308 -3.8998 C 0 0 0 0 0 0 -4.2208 0.3184 -2.9347 C 0 0 0 0 0 0 -6.4080 -0.5502 -5.8856 C 0 0 0 0 0 0 -6.9837 -1.1649 -6.6770 N 0 0 0 0 0 0 -1.1708 6.2264 -1.5570 C 0 0 0 0 0 0 -0.8031 7.6660 -1.1597 C 0 0 0 0 0 0 -2.0580 8.5507 -1.0052 C 0 0 0 0 0 0 -3.0344 7.8861 -0.0177 C 0 0 0 0 0 0 -3.3594 6.4403 -0.4335 C 0 0 0 0 0 0 -1.7259 9.9989 -0.5856 C 0 0 0 0 0 0 -0.7564 10.6822 -1.5323 C 0 0 0 0 0 0 0.5813 10.9085 -1.1424 C 0 0 0 0 0 0 1.4800 11.5329 -2.0289 C 0 0 0 0 0 0 1.0456 11.9349 -3.3064 C 0 0 0 0 0 0 -0.2891 11.7152 -3.6970 C 0 0 0 0 0 0 -1.1891 11.0911 -2.8117 C 0 0 0 0 0 0 -0.4787 3.6831 0.4003 H 0 0 0 0 0 0 -1.2467 2.2852 -0.3195 H 0 0 0 0 0 0 -0.3864 3.4128 -1.3415 H 0 0 0 0 0 0 -3.2772 1.8357 -1.1512 H 0 0 0 0 0 0 -5.1266 3.4573 -3.9824 H 0 0 0 0 0 0 -6.3294 2.1389 -5.6569 H 0 0 0 0 0 0 -4.8767 -1.5113 -3.8812 H 0 0 0 0 0 0 -3.6453 -0.2118 -2.1895 H 0 0 0 0 0 0 -0.2520 5.6450 -1.6264 H 0 0 0 0 0 0 -1.6033 6.2401 -2.5579 H 0 0 0 0 0 0 -0.1430 8.0813 -1.9240 H 0 0 0 0 0 0 -0.2263 7.6691 -0.2334 H 0 0 0 0 0 0 -2.5490 8.6017 -1.9795 H 0 0 0 0 0 0 -3.9584 8.4657 0.0320 H 0 0 0 0 0 0 -2.6156 7.9017 0.9901 H 0 0 0 0 0 0 -3.9111 6.4536 -1.3752 H 0 0 0 0 0 0 -4.0237 5.9967 0.3099 H 0 0 0 0 0 0 -2.6378 10.5973 -0.5452 H 0 0 0 0 0 0 -1.3119 10.0179 0.4237 H 0 0 0 0 0 0 0.9277 10.6112 -0.1633 H 0 0 0 0 0 0 2.5028 11.7109 -1.7284 H 0 0 0 0 0 0 1.7343 12.4193 -3.9843 H 0 0 0 0 0 0 -0.6227 12.0321 -4.6750 H 0 0 0 0 0 0 -2.2124 10.9342 -3.1210 H 0 0 0 0 0 0 -2.1132 5.6313 -0.5625 N 0 3 0 0 0 0 -1.6458 5.7482 0.3234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 3 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03537967 > 2_R_51_4_1_3 > 46.3084 > 9.95391e-05 > 1 > 2_R_51_4_1_3 > 2_R_51_4_1_3 > ZINC03537967-1331 $$$$ ZINC03538721 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.4091 -8.6851 0.5939 C 0 0 0 0 0 0 2.8527 -7.2203 0.7157 C 0 0 0 0 0 0 3.1425 -6.5998 -0.6625 C 0 0 0 0 0 0 3.5469 -5.1197 -0.5426 C 0 0 0 0 0 0 2.2334 -4.8954 1.5387 C 0 0 0 0 0 0 1.8027 -6.3698 1.4522 C 0 0 0 0 0 0 2.7672 -2.8788 0.1925 C 0 0 0 0 0 0 1.4572 -2.1558 -0.1781 C 0 0 0 0 0 0 0.5472 -2.9020 -0.5654 O 0 0 0 0 0 0 1.3328 -0.6521 -0.0508 C 0 0 0 0 0 0 0.1003 -0.0327 -0.1014 C 0 0 0 0 0 0 -0.0403 1.3539 0.0266 N 0 0 0 0 0 0 1.0844 2.1788 0.2600 C 0 0 0 0 0 0 0.9863 3.4027 0.3706 O 0 0 0 0 0 0 2.3343 1.5524 0.3311 N 0 0 0 0 0 0 2.5413 0.1716 0.1634 C 0 0 0 0 0 0 3.6859 -0.2896 0.1915 O 0 0 0 0 0 0 3.4801 2.4189 0.5513 C 0 0 0 0 0 0 -1.3159 2.0587 0.0437 C 0 0 0 0 0 0 -1.7892 2.4814 1.4278 C 0 0 0 0 0 0 -1.9165 1.5268 2.4601 C 0 0 0 0 0 0 -2.3578 1.9199 3.7386 C 0 0 0 0 0 0 -2.6727 3.2689 3.9909 C 0 0 0 0 0 0 -2.5466 4.2242 2.9642 C 0 0 0 0 0 0 -2.1073 3.8314 1.6852 C 0 0 0 0 0 0 -1.0866 -0.7482 -0.2531 N 0 0 0 0 0 0 3.1701 -9.2900 0.0984 H 0 0 0 0 0 0 2.2349 -9.1295 1.5751 H 0 0 0 0 0 0 1.4864 -8.7841 0.0203 H 0 0 0 0 0 0 3.7759 -7.2073 1.2990 H 0 0 0 0 0 0 2.2651 -6.6939 -1.3053 H 0 0 0 0 0 0 3.9392 -7.1570 -1.1596 H 0 0 0 0 0 0 3.6885 -4.7054 -1.5426 H 0 0 0 0 0 0 4.5057 -5.0342 -0.0270 H 0 0 0 0 0 0 3.1215 -4.8036 2.1673 H 0 0 0 0 0 0 1.4435 -4.3179 2.0227 H 0 0 0 0 0 0 0.8383 -6.4460 0.9459 H 0 0 0 0 0 0 1.6454 -6.7644 2.4580 H 0 0 0 0 0 0 3.5191 -2.6279 -0.5571 H 0 0 0 0 0 0 3.1388 -2.5495 1.1641 H 0 0 0 0 0 0 4.3576 1.8491 0.8556 H 0 0 0 0 0 0 3.6630 2.9489 -0.3848 H 0 0 0 0 0 0 3.2320 3.1154 1.3553 H 0 0 0 0 0 0 -1.2053 2.9212 -0.6180 H 0 0 0 0 0 0 -2.0703 1.4438 -0.4404 H 0 0 0 0 0 0 -1.6804 0.4899 2.2749 H 0 0 0 0 0 0 -2.4578 1.1890 4.5279 H 0 0 0 0 0 0 -3.0111 3.5728 4.9712 H 0 0 0 0 0 0 -2.7852 5.2603 3.1581 H 0 0 0 0 0 0 -2.0062 4.5745 0.9069 H 0 0 0 0 0 0 -1.9885 -0.2941 -0.3229 H 0 0 0 0 0 0 -1.0835 -1.7318 -0.5069 H 0 0 0 0 0 0 2.5127 -4.3424 0.1875 N 0 3 0 0 0 0 1.6443 -4.4108 -0.3393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 53 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 53 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03538721 > 61.7342 > 0.000110396 > 1 > ZINC03538721-1332 $$$$ ZINC03538924 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.0229 1.7178 -2.5140 C 0 0 0 0 0 0 0.7044 1.8407 -1.2889 C 0 0 0 0 0 0 2.0077 1.3255 -1.1490 C 0 0 0 0 0 0 2.6442 0.6873 -2.2416 C 0 0 0 0 0 0 1.9470 0.5564 -3.4622 C 0 0 0 0 0 0 0.6442 1.0733 -3.5997 C 0 0 0 0 0 0 3.9467 0.1244 -2.1686 N 0 0 0 0 0 0 4.9426 0.4034 -1.3106 C 0 0 0 0 0 0 4.9190 1.3251 -0.4890 O 0 0 0 0 0 0 6.2031 -0.4106 -1.5084 C 0 0 0 0 0 0 6.0886 -1.7665 -1.9038 C 0 0 0 0 0 0 7.2295 -2.5641 -2.1010 C 0 0 0 0 0 0 8.5066 -2.0212 -1.8906 C 0 0 0 0 0 0 8.6441 -0.6857 -1.4738 C 0 0 0 0 0 0 7.5046 0.1348 -1.2776 C 0 0 0 0 0 0 7.6179 1.4782 -0.8095 N 0 0 0 0 0 0 8.6668 2.3131 -0.7922 C 0 0 0 0 0 0 9.7885 2.0679 -1.2316 O 0 0 0 0 0 0 8.4370 3.6956 -0.1957 C 0 0 0 0 0 0 9.8345 5.7356 -0.3962 C 0 0 0 0 0 0 11.2343 6.3704 -0.2756 C 0 0 0 0 0 0 12.3497 5.7010 -1.1025 C 0 0 0 0 0 0 12.7192 4.2486 -0.7352 C 0 0 0 0 0 0 12.8303 3.9574 0.7758 C 0 0 0 0 0 0 11.6026 3.2573 1.3950 C 0 0 0 0 0 0 10.2948 4.0727 1.4345 C 0 0 0 0 0 0 -0.9786 2.1114 -2.6187 H 0 0 0 0 0 0 0.2234 2.3258 -0.4516 H 0 0 0 0 0 0 2.4934 1.4212 -0.1894 H 0 0 0 0 0 0 2.4027 0.0636 -4.3089 H 0 0 0 0 0 0 0.1183 0.9729 -4.5385 H 0 0 0 0 0 0 4.1713 -0.5562 -2.8767 H 0 0 0 0 0 0 5.1190 -2.2218 -2.0490 H 0 0 0 0 0 0 7.1255 -3.5970 -2.4045 H 0 0 0 0 0 0 9.3842 -2.6356 -2.0346 H 0 0 0 0 0 0 9.6452 -0.3236 -1.2977 H 0 0 0 0 0 0 6.7280 1.8441 -0.4769 H 0 0 0 0 0 0 7.8728 4.2649 -0.9361 H 0 0 0 0 0 0 7.8133 3.6466 0.6984 H 0 0 0 0 0 0 9.5226 5.7856 -1.4411 H 0 0 0 0 0 0 9.1180 6.3344 0.1691 H 0 0 0 0 0 0 11.5417 6.4681 0.7649 H 0 0 0 0 0 0 11.1529 7.4027 -0.6214 H 0 0 0 0 0 0 13.2485 6.3111 -0.9905 H 0 0 0 0 0 0 12.1069 5.7511 -2.1656 H 0 0 0 0 0 0 13.6923 4.0476 -1.1891 H 0 0 0 0 0 0 12.0547 3.5347 -1.2221 H 0 0 0 0 0 0 13.0993 4.8554 1.3339 H 0 0 0 0 0 0 13.6795 3.2853 0.9168 H 0 0 0 0 0 0 11.8602 2.9898 2.4216 H 0 0 0 0 0 0 11.4356 2.3033 0.8917 H 0 0 0 0 0 0 10.4314 4.9980 1.9947 H 0 0 0 0 0 0 9.5756 3.5007 2.0229 H 0 0 0 0 0 0 9.7576 4.3250 0.0670 N 0 3 0 0 0 0 10.3581 3.7827 -0.5519 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03538924 > 38.4704 > 5.76857e-05 > 1 > ZINC03538924-1333 $$$$ ZINC03539868 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.1824 1.2409 2.3764 C 0 0 0 0 0 0 0.6698 1.0541 2.1106 C 0 0 2 0 0 0 0.1286 1.5530 2.9165 H 0 0 0 0 0 0 0.2291 -0.4140 2.1811 C 0 0 0 0 0 0 -0.4462 -0.8405 1.2458 O 0 0 0 0 0 0 0.5912 -1.1367 3.2566 N 0 0 0 0 0 0 0.2903 -2.4981 3.5423 C 0 0 0 0 0 0 1.1623 -3.1897 4.4092 C 0 0 0 0 0 0 0.9126 -4.5327 4.7468 C 0 0 0 0 0 0 -0.2176 -5.1931 4.2292 C 0 0 0 0 0 0 -1.1152 -4.5154 3.3732 C 0 0 0 0 0 0 -0.8537 -3.1655 3.0402 C 0 0 0 0 0 0 -2.3096 -5.2008 2.8387 N 0 3 0 0 0 0 -2.4794 -6.3791 3.1311 O 0 0 0 0 0 0 -3.0755 -4.5555 2.1296 O 0 5 0 0 0 0 1.1960 1.5733 -0.3113 C 0 0 0 0 0 0 -0.5659 2.8649 0.9059 C 0 0 0 0 0 0 -1.3564 3.1466 -0.3568 C 0 0 0 0 0 0 -2.5571 2.4518 -0.6130 C 0 0 0 0 0 0 -3.2740 2.7064 -1.7968 C 0 0 0 0 0 0 -2.7987 3.6515 -2.7263 C 0 0 0 0 0 0 -1.5969 4.3580 -2.4765 C 0 0 0 0 0 0 -0.8883 4.0978 -1.2880 C 0 0 0 0 0 0 -1.0533 5.2952 -3.3247 O 0 0 0 0 0 0 -1.7692 5.6249 -4.5077 C 0 0 0 0 0 0 2.4841 2.2820 2.2542 H 0 0 0 0 0 0 2.4409 0.9630 3.3991 H 0 0 0 0 0 0 2.8022 0.6299 1.7181 H 0 0 0 0 0 0 1.2105 -0.6941 3.9193 H 0 0 0 0 0 0 2.0377 -2.7072 4.8206 H 0 0 0 0 0 0 1.5880 -5.0614 5.4053 H 0 0 0 0 0 0 -0.3996 -6.2254 4.4962 H 0 0 0 0 0 0 -1.5571 -2.6570 2.3984 H 0 0 0 0 0 0 1.6879 0.6015 -0.3746 H 0 0 0 0 0 0 1.9604 2.3420 -0.1892 H 0 0 0 0 0 0 0.7157 1.7332 -1.2776 H 0 0 0 0 0 0 -1.2800 2.8121 1.7299 H 0 0 0 0 0 0 0.1058 3.6965 1.1276 H 0 0 0 0 0 0 -2.9457 1.7243 0.0867 H 0 0 0 0 0 0 -4.1962 2.1780 -1.9971 H 0 0 0 0 0 0 -3.3768 3.8185 -3.6232 H 0 0 0 0 0 0 0.0248 4.6471 -1.1068 H 0 0 0 0 0 0 -1.8697 4.7618 -5.1672 H 0 0 0 0 0 0 -2.7592 6.0217 -4.2784 H 0 0 0 0 0 0 -1.2256 6.3949 -5.0552 H 0 0 0 0 0 0 0.2037 1.5995 0.7983 N 0 3 2 0 0 0 -0.4759 0.8839 0.5399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 46 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 3 13 1 15 -1 46 1 M END > ZINC03539868 > 2_R_46_4_1_3 > 46_R_2_17_16_47 > 20.6101 > 4.68959e-05 > 1 > 2_R_46_4_1_3 > 46_R_2_17_16_47 > 2_R_46_4_1_3 > 46_R_2_17_16_47 > ZINC03539868-1334 $$$$ ZINC03539903 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.8639 -3.6013 2.1853 C 0 0 0 0 0 0 -4.1309 -3.0502 -0.2297 C 0 0 0 0 0 0 -3.6930 -4.3976 -0.7679 C 0 0 0 0 0 0 -2.4452 -4.5290 -1.4127 C 0 0 0 0 0 0 -2.0353 -5.7859 -1.8942 C 0 0 0 0 0 0 -2.8651 -6.9127 -1.7358 C 0 0 0 0 0 0 -4.1222 -6.7905 -1.0949 C 0 0 0 0 0 0 -4.5245 -5.5279 -0.6188 C 0 0 0 0 0 0 -4.9979 -7.8322 -0.8918 O 0 0 0 0 0 0 -4.6565 -9.1078 -1.4180 C 0 0 0 0 0 0 -3.4213 -1.2927 1.3740 C 0 0 0 0 0 0 -2.1873 -0.6713 0.7261 C 0 0 0 0 0 0 -1.3932 -1.4427 0.1902 O 0 0 0 0 0 0 -2.0529 0.6632 0.8005 N 0 0 0 0 0 0 -1.0139 1.4836 0.2801 C 0 0 0 0 0 0 -0.1358 1.0777 -0.7644 C 0 0 0 0 0 0 0.8628 1.9501 -1.2490 C 0 0 0 0 0 0 0.9639 3.2302 -0.6819 C 0 0 0 0 0 0 0.1051 3.6379 0.3286 C 0 0 0 0 0 0 -0.8949 2.7850 0.8249 C 0 0 0 0 0 0 0.4031 5.0448 0.7725 C 0 0 0 0 0 0 1.4488 5.5422 -0.2544 C 0 0 0 0 0 0 1.9469 4.3092 -1.0458 C 0 0 0 0 0 0 -4.9149 -3.4439 2.4322 H 0 0 0 0 0 0 -3.7239 -4.6590 1.9580 H 0 0 0 0 0 0 -3.2695 -3.3898 3.0754 H 0 0 0 0 0 0 -5.2145 -3.0205 -0.1018 H 0 0 0 0 0 0 -3.8882 -2.2999 -0.9849 H 0 0 0 0 0 0 -1.7929 -3.6761 -1.5511 H 0 0 0 0 0 0 -1.0810 -5.8907 -2.3921 H 0 0 0 0 0 0 -2.5154 -7.8602 -2.1187 H 0 0 0 0 0 0 -5.4893 -5.4470 -0.1381 H 0 0 0 0 0 0 -5.4594 -9.8130 -1.2033 H 0 0 0 0 0 0 -4.5308 -9.0729 -2.5012 H 0 0 0 0 0 0 -3.7459 -9.4976 -0.9611 H 0 0 0 0 0 0 -3.3374 -1.1353 2.4506 H 0 0 0 0 0 0 -4.3335 -0.7944 1.0411 H 0 0 0 0 0 0 -2.7432 1.1688 1.3350 H 0 0 0 0 0 0 -0.2078 0.1035 -1.2222 H 0 0 0 0 0 0 1.5314 1.6414 -2.0398 H 0 0 0 0 0 0 -1.5469 3.1336 1.6123 H 0 0 0 0 0 0 -0.4948 5.6638 0.7769 H 0 0 0 0 0 0 0.8192 5.0259 1.7805 H 0 0 0 0 0 0 0.9492 6.2157 -0.9521 H 0 0 0 0 0 0 2.2602 6.1077 0.2049 H 0 0 0 0 0 0 2.9460 4.0107 -0.7260 H 0 0 0 0 0 0 1.9646 4.4891 -2.1214 H 0 0 0 0 0 0 -3.4449 -2.7421 1.0508 N 0 3 1 0 0 0 -2.4620 -2.9271 0.8585 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03539903 > 48_S_11_2_1_49 > 9.77112 > 7.46514e-05 > 1 > 48_S_11_2_1_49 > 48_S_11_2_1_49 > ZINC03539903-1335 $$$$ ZINC03539917 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.7833 3.8981 4.0969 C 0 0 0 0 0 0 3.8590 2.9523 3.3463 C 0 0 0 0 0 0 4.0898 2.7466 1.9711 C 0 0 0 0 0 0 3.2734 1.8820 1.2214 C 0 0 0 0 0 0 2.2166 1.1904 1.8524 C 0 0 0 0 0 0 1.9722 1.4071 3.2284 C 0 0 0 0 0 0 2.7784 2.2891 3.9836 C 0 0 0 0 0 0 2.4638 2.4997 5.4670 C 0 0 0 0 0 0 0.9980 2.9030 5.7005 C 0 0 0 0 0 0 2.8589 1.2667 6.2903 C 0 0 0 0 0 0 1.4071 0.2951 1.0051 C 0 0 0 0 0 0 1.6709 0.2181 -0.3142 C 0 0 0 0 0 0 2.7704 0.9713 -0.9543 C 0 0 0 0 0 0 3.0002 0.8760 -2.1542 O 0 0 0 0 0 0 3.5282 1.7435 -0.1250 O 0 0 0 0 0 0 0.3095 -0.5519 1.6363 C 0 0 0 0 0 0 1.7097 -2.6000 1.7991 C 0 0 0 0 0 0 -0.1861 -2.2860 3.3390 C 0 0 0 0 0 0 -0.5634 -1.4388 4.5385 C 0 0 0 0 0 0 0.1764 -1.5375 5.7354 C 0 0 0 0 0 0 -0.1799 -0.7523 6.8476 C 0 0 0 0 0 0 -1.2674 0.1381 6.7693 C 0 0 0 0 0 0 -2.0173 0.2455 5.5730 C 0 0 0 0 0 0 -1.6611 -0.5549 4.4710 C 0 0 0 0 0 0 -3.0866 1.0928 5.3973 O 0 0 0 0 0 0 -3.4896 1.9017 6.4944 C 0 0 0 0 0 0 5.2251 3.4030 4.9622 H 0 0 0 0 0 0 5.6028 4.2436 3.4656 H 0 0 0 0 0 0 4.2374 4.7789 4.4368 H 0 0 0 0 0 0 4.8988 3.2639 1.4738 H 0 0 0 0 0 0 1.1505 0.9224 3.7301 H 0 0 0 0 0 0 3.0522 3.3312 5.8511 H 0 0 0 0 0 0 0.7504 3.8060 5.1411 H 0 0 0 0 0 0 0.2955 2.1266 5.4039 H 0 0 0 0 0 0 0.8165 3.1165 6.7544 H 0 0 0 0 0 0 3.9246 1.0580 6.1882 H 0 0 0 0 0 0 2.6577 1.4216 7.3510 H 0 0 0 0 0 0 2.3153 0.3787 5.9745 H 0 0 0 0 0 0 1.0946 -0.4233 -0.9652 H 0 0 0 0 0 0 -0.2960 -1.0171 0.8557 H 0 0 0 0 0 0 -0.3610 0.1171 2.1762 H 0 0 0 0 0 0 2.5531 -2.1182 1.3026 H 0 0 0 0 0 0 2.1329 -3.3341 2.4869 H 0 0 0 0 0 0 1.1359 -3.1392 1.0433 H 0 0 0 0 0 0 -1.0676 -2.5136 2.7358 H 0 0 0 0 0 0 0.1742 -3.2445 3.7182 H 0 0 0 0 0 0 1.0106 -2.2200 5.8248 H 0 0 0 0 0 0 0.3799 -0.8304 7.7696 H 0 0 0 0 0 0 -1.5080 0.7267 7.6426 H 0 0 0 0 0 0 -2.2560 -0.4765 3.5718 H 0 0 0 0 0 0 -2.6963 2.5860 6.7985 H 0 0 0 0 0 0 -4.3490 2.5047 6.2011 H 0 0 0 0 0 0 -3.7908 1.2945 7.3492 H 0 0 0 0 0 0 0.8600 -1.6181 2.5222 N 0 3 2 0 0 0 1.4644 -1.1537 3.1880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 54 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03539917 > 54_R_16_18_17_55 > 21.0388 > 0.000115893 > 1 > 54_R_16_18_17_55 > 54_R_16_18_17_55 > ZINC03539917-1336 $$$$ ZINC03539919 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.7362 -0.4578 2.2083 C 0 0 0 0 0 0 -2.3804 -2.3290 1.3065 C 0 0 0 0 0 0 -1.6152 -2.6569 2.5730 C 0 0 0 0 0 0 -0.2295 -2.4024 2.6523 C 0 0 0 0 0 0 0.4685 -2.6904 3.8397 C 0 0 0 0 0 0 -0.2093 -3.2324 4.9487 C 0 0 0 0 0 0 -1.5984 -3.4985 4.8773 C 0 0 0 0 0 0 -2.2870 -3.2094 3.6838 C 0 0 0 0 0 0 -2.3451 -4.0239 5.9066 O 0 0 0 0 0 0 -1.6742 -4.3869 7.1060 C 0 0 0 0 0 0 -2.9405 -0.3992 -0.1431 C 0 0 0 0 0 0 -2.7090 1.1020 -0.2486 C 0 0 0 0 0 0 -3.7287 1.9511 -0.4807 C 0 0 0 0 0 0 -3.5577 3.4201 -0.4955 C 0 0 0 0 0 0 -4.4994 4.1733 -0.7129 O 0 0 0 0 0 0 -2.3041 3.8806 -0.2181 O 0 0 0 0 0 0 -1.2227 3.0548 -0.0051 C 0 0 0 0 0 0 -1.3534 1.6394 -0.0291 C 0 0 0 0 0 0 -0.2054 0.8195 0.1346 C 0 0 0 0 0 0 1.0338 1.4382 0.3650 C 0 0 0 0 0 0 1.1504 2.8196 0.4149 C 0 0 0 0 0 0 0.0360 3.6519 0.2252 C 0 0 0 0 0 0 2.5712 3.2510 0.6584 C 0 0 0 0 0 0 3.3108 1.9256 0.9582 C 0 0 0 0 0 0 2.3667 0.7654 0.5614 C 0 0 0 0 0 0 -4.6919 -0.9361 1.9875 H 0 0 0 0 0 0 -3.4622 -0.7133 3.2328 H 0 0 0 0 0 0 -3.8894 0.6220 2.1893 H 0 0 0 0 0 0 -3.2953 -2.9214 1.2408 H 0 0 0 0 0 0 -1.7570 -2.6323 0.4632 H 0 0 0 0 0 0 0.3170 -1.9965 1.8126 H 0 0 0 0 0 0 1.5314 -2.5017 3.9057 H 0 0 0 0 0 0 0.3603 -3.4403 5.8427 H 0 0 0 0 0 0 -3.3459 -3.4233 3.6404 H 0 0 0 0 0 0 -2.3932 -4.8113 7.8068 H 0 0 0 0 0 0 -0.9086 -5.1423 6.9230 H 0 0 0 0 0 0 -1.2189 -3.5201 7.5869 H 0 0 0 0 0 0 -3.9595 -0.6566 -0.4397 H 0 0 0 0 0 0 -2.2830 -0.8877 -0.8646 H 0 0 0 0 0 0 -4.7343 1.5896 -0.6406 H 0 0 0 0 0 0 -0.2375 -0.2559 0.0693 H 0 0 0 0 0 0 0.1404 4.7279 0.2451 H 0 0 0 0 0 0 2.6405 3.9589 1.4856 H 0 0 0 0 0 0 2.9641 3.7289 -0.2402 H 0 0 0 0 0 0 3.4906 1.8714 2.0328 H 0 0 0 0 0 0 4.2857 1.8661 0.4726 H 0 0 0 0 0 0 2.3234 -0.0068 1.3302 H 0 0 0 0 0 0 2.6842 0.3076 -0.3765 H 0 0 0 0 0 0 -2.6853 -0.8772 1.2431 N 0 3 1 0 0 0 -1.8338 -0.4198 1.5436 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 49 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03539919 > 49_S_11_2_1_50 > 37.6094 > 9.89459e-05 > 1 > 49_S_11_2_1_50 > 49_S_11_2_1_50 > ZINC03539919-1337 $$$$ ZINC03539921 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.1037 -1.7002 -3.6332 C 0 0 0 0 0 0 4.3527 -1.2980 -2.3743 C 0 0 0 0 0 0 3.0388 -1.7665 -2.1847 C 0 0 0 0 0 0 2.3200 -1.4215 -1.0282 C 0 0 0 0 0 0 2.9049 -0.5879 -0.0475 C 0 0 0 0 0 0 2.2039 -0.1694 1.1818 C 0 0 0 0 0 0 2.8662 0.5473 2.1094 C 0 0 0 0 0 0 4.2715 0.9671 1.9347 C 0 0 0 0 0 0 4.8592 1.6167 2.7916 O 0 0 0 0 0 0 4.8556 0.6217 0.7533 O 0 0 0 0 0 0 4.2366 -0.1380 -0.2182 C 0 0 0 0 0 0 4.9582 -0.4810 -1.3888 C 0 0 0 0 0 0 6.3893 0.0089 -1.5822 C 0 0 0 0 0 0 0.7267 -0.4995 1.3510 C 0 0 0 0 0 0 -0.1690 1.6780 0.5553 C 0 0 0 0 0 0 -1.4333 -0.4127 0.1417 C 0 0 0 0 0 0 -1.9963 -0.0419 -1.2153 C 0 0 0 0 0 0 -3.0316 0.9092 -1.3301 C 0 0 0 0 0 0 -3.5247 1.2569 -2.6015 C 0 0 0 0 0 0 -2.9894 0.6599 -3.7593 C 0 0 0 0 0 0 -1.9544 -0.3009 -3.6544 C 0 0 0 0 0 0 -1.4707 -0.6444 -2.3779 C 0 0 0 0 0 0 -1.3677 -0.9364 -4.7244 O 0 0 0 0 0 0 -1.8693 -0.6595 -6.0255 C 0 0 0 0 0 0 6.0646 -2.1514 -3.3833 H 0 0 0 0 0 0 4.5430 -2.4279 -4.2207 H 0 0 0 0 0 0 5.2845 -0.8308 -4.2660 H 0 0 0 0 0 0 2.5823 -2.4068 -2.9277 H 0 0 0 0 0 0 1.3309 -1.8353 -0.9187 H 0 0 0 0 0 0 2.3827 0.8735 3.0189 H 0 0 0 0 0 0 7.0902 -0.8121 -1.4295 H 0 0 0 0 0 0 6.5352 0.4004 -2.5888 H 0 0 0 0 0 0 6.6613 0.8088 -0.8939 H 0 0 0 0 0 0 0.3837 -0.2312 2.3526 H 0 0 0 0 0 0 0.6155 -1.5826 1.2737 H 0 0 0 0 0 0 0.8253 2.1241 0.6012 H 0 0 0 0 0 0 -0.6958 2.1776 -0.2589 H 0 0 0 0 0 0 -0.6872 1.9156 1.4857 H 0 0 0 0 0 0 -1.3631 -1.5017 0.1760 H 0 0 0 0 0 0 -2.1176 -0.1222 0.9415 H 0 0 0 0 0 0 -3.4615 1.3778 -0.4552 H 0 0 0 0 0 0 -4.3207 1.9831 -2.6950 H 0 0 0 0 0 0 -3.3940 0.9531 -4.7170 H 0 0 0 0 0 0 -0.6895 -1.3882 -2.3158 H 0 0 0 0 0 0 -2.9252 -0.9204 -6.1109 H 0 0 0 0 0 0 -1.7340 0.3899 -6.2908 H 0 0 0 0 0 0 -1.3237 -1.2560 -6.7568 H 0 0 0 0 0 0 -0.0990 0.2089 0.3352 N 0 3 2 0 0 0 0.3764 0.0832 -0.5497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 48 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03539921 > 48_R_14_16_15_49 > 25.7724 > 9.3495e-05 > 1 > 48_R_14_16_15_49 > 48_R_14_16_15_49 > ZINC03539921-1338 $$$$ ZINC03540041 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.6059 3.6950 0.0574 C 0 0 0 0 0 0 0.8905 3.3816 -0.1385 C 0 0 0 0 0 0 1.6658 4.0598 1.0120 C 0 0 0 0 0 0 1.3751 4.0079 -1.4612 C 0 0 0 0 0 0 1.0951 1.8555 -0.1844 C 0 0 0 0 0 0 0.4503 1.0985 -1.1901 C 0 0 0 0 0 0 0.6079 -0.2977 -1.2630 C 0 0 0 0 0 0 1.4223 -0.9657 -0.3266 C 0 0 0 0 0 0 2.0647 -0.2262 0.6872 C 0 0 0 0 0 0 1.9033 1.1706 0.7555 C 0 0 0 0 0 0 1.6109 -2.4659 -0.4244 C 0 0 0 0 0 0 3.9386 -2.3985 -1.3051 C 0 0 0 0 0 0 2.3875 -4.2068 -2.0154 C 0 0 0 0 0 0 1.2949 -4.2505 -3.0800 C 0 0 0 0 0 0 0.8551 -3.1737 -3.4782 O 0 0 0 0 0 0 0.8811 -5.4572 -3.4986 N 0 0 0 0 0 0 -0.1582 -5.7581 -4.4342 C 0 0 0 0 0 0 -0.4472 -4.9002 -5.5249 C 0 0 0 0 0 0 -1.4568 -5.2290 -6.4489 C 0 0 0 0 0 0 -2.1862 -6.4221 -6.3041 C 0 0 0 0 0 0 -1.9017 -7.2908 -5.2348 C 0 0 0 0 0 0 -0.8920 -6.9703 -4.3032 C 0 0 0 0 0 0 -0.6350 -7.9002 -3.2104 C 0 0 0 0 0 0 -0.4166 -8.6254 -2.3372 N 0 0 0 0 0 0 -0.9842 3.2507 0.9789 H 0 0 0 0 0 0 -0.7833 4.7695 0.1175 H 0 0 0 0 0 0 -1.2185 3.3183 -0.7615 H 0 0 0 0 0 0 2.7415 3.9041 0.9234 H 0 0 0 0 0 0 1.5029 5.1385 1.0157 H 0 0 0 0 0 0 1.3468 3.6913 1.9878 H 0 0 0 0 0 0 0.8162 3.6414 -2.3220 H 0 0 0 0 0 0 1.2638 5.0929 -1.4510 H 0 0 0 0 0 0 2.4290 3.7906 -1.6379 H 0 0 0 0 0 0 -0.1816 1.5905 -1.9160 H 0 0 0 0 0 0 0.0900 -0.8403 -2.0431 H 0 0 0 0 0 0 2.6837 -0.7141 1.4272 H 0 0 0 0 0 0 2.4097 1.6984 1.5498 H 0 0 0 0 0 0 1.9808 -2.8709 0.5194 H 0 0 0 0 0 0 0.6273 -2.9104 -0.5884 H 0 0 0 0 0 0 4.3724 -2.9392 -0.4627 H 0 0 0 0 0 0 4.5523 -2.5916 -2.1862 H 0 0 0 0 0 0 4.0137 -1.3302 -1.0972 H 0 0 0 0 0 0 3.3097 -4.5549 -2.4837 H 0 0 0 0 0 0 2.1639 -4.8873 -1.1917 H 0 0 0 0 0 0 1.2787 -6.2641 -3.0368 H 0 0 0 0 0 0 0.1007 -3.9827 -5.6817 H 0 0 0 0 0 0 -1.6701 -4.5652 -7.2754 H 0 0 0 0 0 0 -2.9609 -6.6732 -7.0159 H 0 0 0 0 0 0 -2.4649 -8.2088 -5.1336 H 0 0 0 0 0 0 2.5318 -2.8079 -1.5379 N 0 3 1 0 0 0 2.1752 -2.2748 -2.3286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 50 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03540041 > 50_R_13_11_12_51 > 7.09088 > 6.87326e-05 > 1 > 50_R_13_11_12_51 > 50_R_13_11_12_51 > ZINC03540041-1339 $$$$ ZINC03540047 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.3240 -8.7769 -3.2801 C 0 0 0 0 0 0 -3.1483 -8.3563 -2.3764 C 0 0 0 0 0 0 -1.8640 -8.3885 -3.2331 C 0 0 0 0 0 0 -2.9799 -9.3878 -1.2433 C 0 0 0 0 0 0 -3.4341 -6.9682 -1.7727 C 0 0 0 0 0 0 -4.5760 -6.7864 -0.9582 C 0 0 0 0 0 0 -4.8737 -5.5329 -0.3921 C 0 0 0 0 0 0 -4.0259 -4.4323 -0.6300 C 0 0 0 0 0 0 -2.8888 -4.5957 -1.4470 C 0 0 0 0 0 0 -2.5959 -5.8517 -2.0105 C 0 0 0 0 0 0 -4.3193 -3.0833 -0.0054 C 0 0 0 0 0 0 -3.6313 -3.7002 2.3079 C 0 0 0 0 0 0 -3.2850 -1.3808 1.4778 C 0 0 0 0 0 0 -2.1607 -0.7747 0.6425 C 0 0 0 0 0 0 -1.4989 -1.5503 -0.0446 O 0 0 0 0 0 0 -1.9827 0.5559 0.7073 N 0 0 0 0 0 0 -1.0183 1.3563 0.0315 C 0 0 0 0 0 0 -1.2812 2.7505 -0.0471 C 0 0 0 0 0 0 -0.3757 3.6294 -0.6836 C 0 0 0 0 0 0 0.7949 3.0823 -1.2278 C 0 0 0 0 0 0 1.0665 1.7339 -1.1478 C 0 0 0 0 0 0 0.1855 0.8381 -0.5218 C 0 0 0 0 0 0 2.2589 1.4746 -1.7414 O 0 0 0 0 0 0 2.7350 2.7129 -2.2061 C 0 0 0 0 0 0 1.8053 3.7132 -1.8757 O 0 0 0 0 0 0 -4.4796 -8.0568 -4.0845 H 0 0 0 0 0 0 -4.1428 -9.7477 -3.7432 H 0 0 0 0 0 0 -5.2610 -8.8584 -2.7297 H 0 0 0 0 0 0 -0.9804 -8.1274 -2.6495 H 0 0 0 0 0 0 -1.6876 -9.3837 -3.6434 H 0 0 0 0 0 0 -1.9259 -7.7060 -4.0816 H 0 0 0 0 0 0 -3.8801 -9.4879 -0.6372 H 0 0 0 0 0 0 -2.7535 -10.3788 -1.6389 H 0 0 0 0 0 0 -2.1639 -9.1102 -0.5752 H 0 0 0 0 0 0 -5.2405 -7.6170 -0.7669 H 0 0 0 0 0 0 -5.7603 -5.4349 0.2186 H 0 0 0 0 0 0 -2.2286 -3.7646 -1.6587 H 0 0 0 0 0 0 -1.7167 -5.9312 -2.6325 H 0 0 0 0 0 0 -5.3609 -3.0251 0.3152 H 0 0 0 0 0 0 -4.1902 -2.3267 -0.7820 H 0 0 0 0 0 0 -4.6143 -3.5257 2.7479 H 0 0 0 0 0 0 -3.5640 -4.7544 2.0351 H 0 0 0 0 0 0 -2.8775 -3.5257 3.0771 H 0 0 0 0 0 0 -3.0158 -1.2517 2.5275 H 0 0 0 0 0 0 -4.2258 -0.8521 1.3148 H 0 0 0 0 0 0 -2.6326 1.0817 1.2726 H 0 0 0 0 0 0 -2.1840 3.1675 0.3748 H 0 0 0 0 0 0 -0.5708 4.6898 -0.7512 H 0 0 0 0 0 0 0.4574 -0.2049 -0.4756 H 0 0 0 0 0 0 3.6953 2.9365 -1.7391 H 0 0 0 0 0 0 2.8634 2.6750 -3.2888 H 0 0 0 0 0 0 -3.4052 -2.8210 1.1347 N 0 3 2 0 0 0 -2.4796 -3.0249 0.7613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 52 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03540047 > 52_S_13_11_12_53 > 8.03617 > 9.71812e-05 > 1 > 52_S_13_11_12_53 > 52_S_13_11_12_53 > ZINC03540047-1340 $$$$ ZINC03540057 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -0.6572 3.6726 0.2628 C 0 0 0 0 0 0 0.8163 3.4029 -0.1003 C 0 0 0 0 0 0 1.6958 4.1189 0.9477 C 0 0 0 0 0 0 1.1265 4.0270 -1.4753 C 0 0 0 0 0 0 1.0629 1.8833 -0.1557 C 0 0 0 0 0 0 0.3318 1.0943 -1.0740 C 0 0 0 0 0 0 0.5247 -0.2971 -1.1523 C 0 0 0 0 0 0 1.4620 -0.9280 -0.3098 C 0 0 0 0 0 0 2.1924 -0.1565 0.6168 C 0 0 0 0 0 0 1.9951 1.2354 0.6911 C 0 0 0 0 0 0 1.6862 -2.4228 -0.4157 C 0 0 0 0 0 0 3.8894 -2.2902 -1.5694 C 0 0 0 0 0 0 2.3276 -4.1599 -2.0700 C 0 0 0 0 0 0 1.1317 -4.2466 -3.0142 C 0 0 0 0 0 0 0.6050 -3.1853 -3.3419 O 0 0 0 0 0 0 0.7485 -5.4699 -3.4171 N 0 0 0 0 0 0 -0.2817 -5.8177 -4.2415 C 0 0 0 0 0 0 -0.5976 -7.1034 -4.6297 C 0 0 0 0 0 0 -1.7270 -7.1931 -5.4976 C 0 0 0 0 0 0 -2.2786 -5.9719 -5.7741 C 0 0 0 0 0 0 -1.4193 -4.6913 -4.9720 S 0 0 0 0 0 0 0.0717 -8.3048 -4.2594 C 0 0 0 0 0 0 0.6584 -9.2406 -3.9187 N 0 0 0 0 0 0 -0.9134 3.2285 1.2255 H 0 0 0 0 0 0 -0.8608 4.7419 0.3333 H 0 0 0 0 0 0 -1.3469 3.2671 -0.4771 H 0 0 0 0 0 0 2.7589 3.9953 0.7379 H 0 0 0 0 0 0 1.5001 5.1920 0.9606 H 0 0 0 0 0 0 1.5024 3.7529 1.9569 H 0 0 0 0 0 0 0.4849 3.6327 -2.2631 H 0 0 0 0 0 0 0.9825 5.1082 -1.4623 H 0 0 0 0 0 0 2.1597 3.8399 -1.7696 H 0 0 0 0 0 0 -0.3943 1.5575 -1.7271 H 0 0 0 0 0 0 -0.0611 -0.8651 -1.8633 H 0 0 0 0 0 0 2.9077 -0.6159 1.2848 H 0 0 0 0 0 0 2.5722 1.7884 1.4170 H 0 0 0 0 0 0 2.1769 -2.8041 0.4816 H 0 0 0 0 0 0 0.7050 -2.8997 -0.4598 H 0 0 0 0 0 0 4.4403 -2.8027 -0.7793 H 0 0 0 0 0 0 4.3992 -2.4759 -2.5159 H 0 0 0 0 0 0 3.9508 -1.2168 -1.3842 H 0 0 0 0 0 0 3.2062 -4.4897 -2.6272 H 0 0 0 0 0 0 2.2084 -4.8348 -1.2204 H 0 0 0 0 0 0 1.2914 -6.2515 -3.0768 H 0 0 0 0 0 0 -2.0916 -8.1357 -5.8842 H 0 0 0 0 0 0 -3.1338 -5.7436 -6.3975 H 0 0 0 0 0 0 2.4805 -2.7508 -1.6263 N 0 3 1 0 0 0 2.0122 -2.2433 -2.3751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 47 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 22 23 3 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03540057 > 47_R_13_11_12_48 > -2.32548 > 0.000105213 > 1 > 47_R_13_11_12_48 > 47_R_13_11_12_48 > ZINC03540057-1341 $$$$ ZINC03540841 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.7674 -0.3246 2.2646 C 0 0 0 0 0 0 -2.4770 -2.2409 1.3567 C 0 0 0 0 0 0 -1.7258 -2.6120 2.6245 C 0 0 0 0 0 0 -0.3190 -2.5038 2.6556 C 0 0 0 0 0 0 0.3954 -2.8399 3.8200 C 0 0 0 0 0 0 -0.2912 -3.2909 4.9718 C 0 0 0 0 0 0 -1.6948 -3.3984 4.9314 C 0 0 0 0 0 0 -2.4269 -3.0657 3.7650 C 0 0 0 0 0 0 -3.8014 -3.1367 3.6761 O 0 0 0 0 0 0 -4.5136 -3.7207 4.7615 C 0 0 0 0 0 0 0.3219 -3.6372 6.1547 O 0 0 0 0 0 0 1.7407 -3.5963 6.2197 C 0 0 0 0 0 0 -2.9895 -0.2990 -0.0909 C 0 0 0 0 0 0 -2.6939 1.1900 -0.2084 C 0 0 0 0 0 0 -3.6780 2.0814 -0.4357 C 0 0 0 0 0 0 -3.4429 3.5413 -0.4635 C 0 0 0 0 0 0 -4.3530 4.3338 -0.6761 O 0 0 0 0 0 0 -2.1671 3.9483 -0.2042 O 0 0 0 0 0 0 -1.1207 3.0773 0.0034 C 0 0 0 0 0 0 -1.3136 1.6689 -0.0077 C 0 0 0 0 0 0 -0.2009 0.8006 0.1511 C 0 0 0 0 0 0 1.0667 1.3660 0.3629 C 0 0 0 0 0 0 1.2444 2.7413 0.3998 C 0 0 0 0 0 0 0.1655 3.6202 0.2153 C 0 0 0 0 0 0 2.6853 3.1119 0.6246 C 0 0 0 0 0 0 3.3692 1.7576 0.9281 C 0 0 0 0 0 0 2.3709 0.6369 0.5508 C 0 0 0 0 0 0 -4.7245 -0.8177 2.0866 H 0 0 0 0 0 0 -3.4672 -0.5358 3.2914 H 0 0 0 0 0 0 -3.9281 0.7525 2.2070 H 0 0 0 0 0 0 -3.4077 -2.8043 1.2661 H 0 0 0 0 0 0 -1.8585 -2.5556 0.5145 H 0 0 0 0 0 0 0.2340 -2.1741 1.7878 H 0 0 0 0 0 0 1.4718 -2.7490 3.8081 H 0 0 0 0 0 0 -2.1868 -3.7440 5.8285 H 0 0 0 0 0 0 -5.5739 -3.7711 4.5134 H 0 0 0 0 0 0 -4.1755 -4.7386 4.9621 H 0 0 0 0 0 0 -4.4179 -3.1239 5.6697 H 0 0 0 0 0 0 2.0647 -3.9211 7.2086 H 0 0 0 0 0 0 2.1939 -4.2674 5.4888 H 0 0 0 0 0 0 2.1185 -2.5847 6.0662 H 0 0 0 0 0 0 -4.0228 -0.5139 -0.3716 H 0 0 0 0 0 0 -2.3641 -0.8187 -0.8189 H 0 0 0 0 0 0 -4.7001 1.7629 -0.5819 H 0 0 0 0 0 0 -0.2810 -0.2729 0.0959 H 0 0 0 0 0 0 0.3171 4.6908 0.2252 H 0 0 0 0 0 0 2.7946 3.8228 1.4448 H 0 0 0 0 0 0 3.0889 3.5646 -0.2822 H 0 0 0 0 0 0 3.5578 1.7044 2.0012 H 0 0 0 0 0 0 4.3353 1.6515 0.4330 H 0 0 0 0 0 0 2.3020 -0.1266 1.3263 H 0 0 0 0 0 0 2.6578 0.1585 -0.3867 H 0 0 0 0 0 0 -2.7360 -0.7795 1.2945 N 0 3 1 0 0 0 -1.8698 -0.3459 1.5863 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 53 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 53 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03540841 > 53_R_2_13_1_54 > 37.2474 > 5.42901e-05 > 1 > 53_R_2_13_1_54 > 53_R_2_13_1_54 > ZINC03540841-1342 $$$$ ZINC03548814 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.6536 1.3783 -3.2322 C 0 0 0 0 0 0 -0.6920 1.0890 -2.5476 C 0 0 0 0 0 0 -1.0190 2.0449 -1.3788 C 0 0 1 0 0 0 -0.9465 3.0624 -1.7580 H 0 0 0 0 0 0 -2.4165 1.8407 -0.8255 C 0 0 0 0 0 0 -2.7426 0.8079 -0.0476 N 0 0 0 0 0 0 -4.0686 0.9709 0.2525 N 0 0 0 0 0 0 -4.4567 2.0721 -0.3931 C 0 0 0 0 0 0 -3.4578 2.6715 -1.0787 N 0 0 0 0 0 0 -3.5152 3.9042 -1.8649 C 0 0 0 0 0 0 -3.0446 3.7000 -3.2943 C 0 0 0 0 0 0 -2.0171 4.5069 -3.8300 C 0 0 0 0 0 0 -1.5705 4.2985 -5.1494 C 0 0 0 0 0 0 -2.1551 3.2915 -5.9410 C 0 0 0 0 0 0 -3.1941 2.4992 -5.4172 C 0 0 0 0 0 0 -3.6408 2.7055 -4.0987 C 0 0 0 0 0 0 -6.0966 2.7102 -0.3424 S 0 0 0 0 0 0 -7.0115 1.1543 -0.1107 C 0 0 0 0 0 0 -8.4153 1.3011 -0.6850 C 0 0 0 0 0 0 -9.4849 1.5760 0.1951 C 0 0 0 0 0 0 -10.7964 1.7183 -0.2963 C 0 0 0 0 0 0 -11.0500 1.5898 -1.6740 C 0 0 0 0 0 0 -9.9903 1.3222 -2.5614 C 0 0 0 0 0 0 -8.6726 1.1786 -2.0776 C 0 0 0 0 0 0 -7.6014 0.9148 -3.0309 C 0 0 0 0 0 0 -6.7433 0.7069 -3.7794 N 0 0 0 0 0 0 -0.3077 2.9487 0.8556 C 0 0 0 0 0 0 0.3083 0.6253 0.2934 C 0 0 0 0 0 0 0.6949 2.3997 -3.6142 H 0 0 0 0 0 0 1.5029 1.2257 -2.5665 H 0 0 0 0 0 0 0.7933 0.7147 -4.0875 H 0 0 0 0 0 0 -0.7516 0.0451 -2.2382 H 0 0 0 0 0 0 -1.4708 1.1909 -3.3039 H 0 0 0 0 0 0 -4.5349 4.2879 -1.9006 H 0 0 0 0 0 0 -2.9190 4.6662 -1.3626 H 0 0 0 0 0 0 -1.5727 5.2989 -3.2443 H 0 0 0 0 0 0 -0.7909 4.9213 -5.5656 H 0 0 0 0 0 0 -1.8220 3.1393 -6.9584 H 0 0 0 0 0 0 -3.6586 1.7392 -6.0309 H 0 0 0 0 0 0 -4.4461 2.0952 -3.7143 H 0 0 0 0 0 0 -6.5011 0.3211 -0.5956 H 0 0 0 0 0 0 -7.0485 0.9142 0.9526 H 0 0 0 0 0 0 -9.3053 1.6810 1.2557 H 0 0 0 0 0 0 -11.6098 1.9272 0.3846 H 0 0 0 0 0 0 -12.0574 1.6992 -2.0506 H 0 0 0 0 0 0 -10.1943 1.2296 -3.6193 H 0 0 0 0 0 0 0.5512 3.0197 1.5251 H 0 0 0 0 0 0 -0.4938 3.9482 0.4595 H 0 0 0 0 0 0 -1.1685 2.6574 1.4609 H 0 0 0 0 0 0 -0.4945 0.1647 0.8681 H 0 0 0 0 0 0 0.6056 -0.0695 -0.4912 H 0 0 0 0 0 0 1.1626 0.7038 0.9673 H 0 0 0 0 0 0 -0.0429 1.9744 -0.2355 N 0 3 0 0 0 0 0.8158 2.2904 -0.6629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 53 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 3 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 53 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03548814 > 3_S_53_5_2_4 > 28.758 > 7.05332e-05 > 1 > 3_S_53_5_2_4 > 3_S_53_5_2_4 > ZINC03548814-1343 $$$$ ZINC03554811 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.3277 0.1036 -0.1747 C 0 0 0 0 0 0 -0.3512 0.8106 0.8548 O 0 0 0 0 0 0 -1.6778 0.5175 1.0789 C 0 0 0 0 0 0 -2.4289 -0.4098 0.3214 C 0 0 0 0 0 0 -3.7826 -0.6338 0.6251 C 0 0 0 0 0 0 -4.4024 0.0608 1.6824 C 0 0 0 0 0 0 -5.7626 -0.1825 1.9510 C 0 0 0 0 0 0 -6.4141 0.5076 2.9849 C 0 0 0 0 0 0 -5.7018 1.4373 3.7618 C 0 0 0 0 0 0 -4.3253 1.6762 3.5264 C 0 0 0 0 0 0 -3.6669 0.9933 2.4625 C 0 0 0 0 0 0 -2.3028 1.2047 2.1372 C 0 0 0 0 0 0 -3.6222 2.6800 4.4389 C 0 0 0 0 0 0 -4.0207 4.6626 2.9950 C 0 0 0 0 0 0 -4.8135 5.9747 2.8906 C 0 0 0 0 0 0 -4.5449 6.8585 4.0263 N 0 0 0 0 0 0 -4.7043 6.2409 5.3433 C 0 0 0 0 0 0 -3.9231 4.9195 5.4467 C 0 0 0 0 0 0 -4.3186 8.1874 3.8725 C 0 0 0 0 0 0 -4.8854 9.1250 4.7675 C 0 0 0 0 0 0 -4.6487 10.5042 4.6089 C 0 0 0 0 0 0 -3.8396 10.9648 3.5543 C 0 0 0 0 0 0 -3.2686 10.0426 2.6586 C 0 0 0 0 0 0 -3.5070 8.6635 2.8163 C 0 0 0 0 0 0 -6.3594 2.1425 4.7318 O 0 0 0 0 0 0 0.3284 -0.9713 0.0119 H 0 0 0 0 0 0 1.3668 0.4309 -0.2120 H 0 0 0 0 0 0 -0.1140 0.3003 -1.1525 H 0 0 0 0 0 0 -1.9921 -0.9610 -0.4979 H 0 0 0 0 0 0 -4.3428 -1.3454 0.0349 H 0 0 0 0 0 0 -6.3173 -0.8949 1.3558 H 0 0 0 0 0 0 -7.4638 0.3170 3.1599 H 0 0 0 0 0 0 -1.6731 1.8937 2.6721 H 0 0 0 0 0 0 -3.7524 2.3137 5.4589 H 0 0 0 0 0 0 -2.5475 2.7530 4.2979 H 0 0 0 0 0 0 -2.9560 4.8617 2.8596 H 0 0 0 0 0 0 -4.3216 3.9997 2.1823 H 0 0 0 0 0 0 -5.8839 5.7615 2.8726 H 0 0 0 0 0 0 -4.6014 6.4605 1.9373 H 0 0 0 0 0 0 -5.7672 6.0740 5.5280 H 0 0 0 0 0 0 -4.3557 6.9134 6.1296 H 0 0 0 0 0 0 -4.1583 4.4348 6.3958 H 0 0 0 0 0 0 -2.8513 5.1270 5.4537 H 0 0 0 0 0 0 -5.5252 8.8065 5.5766 H 0 0 0 0 0 0 -5.0923 11.2118 5.2948 H 0 0 0 0 0 0 -3.6581 12.0238 3.4324 H 0 0 0 0 0 0 -2.6439 10.3952 1.8503 H 0 0 0 0 0 0 -3.0388 7.9832 2.1217 H 0 0 0 0 0 0 -7.2194 1.7791 4.9201 H 0 0 0 0 0 0 -4.2441 4.0173 4.3143 N 0 3 0 0 0 0 -5.2378 3.8218 4.3820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03554811 > 32.7259 > 4.37235e-05 > 1 > ZINC03554811-1344 $$$$ ZINC03554822 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.4738 6.6071 2.2261 C 0 0 0 0 0 0 1.9515 5.5263 1.4641 O 0 0 0 0 0 0 1.0666 4.6688 2.0777 C 0 0 0 0 0 0 0.5866 4.8241 3.3988 C 0 0 0 0 0 0 -0.3229 3.8940 3.9331 C 0 0 0 0 0 0 -0.7674 2.8041 3.1590 C 0 0 0 0 0 0 -1.6844 1.8921 3.7150 C 0 0 0 0 0 0 -2.1522 0.8079 2.9546 C 0 0 0 0 0 0 -1.7013 0.6286 1.6345 C 0 0 0 0 0 0 -0.7650 1.5256 1.0647 C 0 0 0 0 0 0 -0.2972 2.6291 1.8315 C 0 0 0 0 0 0 0.6227 3.5739 1.3125 C 0 0 0 0 0 0 -0.2880 1.2953 -0.3668 C 0 0 0 0 0 0 -2.4276 1.8357 -1.5103 C 0 0 0 0 0 0 -3.1104 2.7977 -2.4968 C 0 0 0 0 0 0 -2.3590 2.8321 -3.7498 N 0 0 0 0 0 0 -0.9927 3.3071 -3.5465 C 0 0 0 0 0 0 -0.2535 2.3472 -2.6015 C 0 0 0 0 0 0 -2.7536 2.1257 -4.8859 C 0 0 0 0 0 0 -1.8332 1.9336 -5.8151 N 0 0 0 0 0 0 -2.2036 1.2486 -6.9105 C 0 0 0 0 0 0 -3.4924 0.7256 -7.0446 C 0 0 0 0 0 0 -4.3706 0.9636 -5.9839 C 0 0 0 0 0 0 -3.9861 1.6506 -4.8952 N 0 0 0 0 0 0 -2.1976 -0.4057 0.8956 O 0 0 0 0 0 0 1.6854 7.2933 2.5385 H 0 0 0 0 0 0 3.0130 6.2524 3.1057 H 0 0 0 0 0 0 3.1779 7.1723 1.6154 H 0 0 0 0 0 0 0.8999 5.6468 4.0244 H 0 0 0 0 0 0 -0.6786 4.0267 4.9454 H 0 0 0 0 0 0 -2.0394 2.0233 4.7279 H 0 0 0 0 0 0 -2.8650 0.1268 3.3981 H 0 0 0 0 0 0 1.0300 3.4964 0.3184 H 0 0 0 0 0 0 -0.4178 0.2554 -0.6704 H 0 0 0 0 0 0 0.7902 1.4534 -0.4039 H 0 0 0 0 0 0 -2.5094 0.8110 -1.8785 H 0 0 0 0 0 0 -2.9613 1.8690 -0.5598 H 0 0 0 0 0 0 -3.1526 3.8062 -2.0831 H 0 0 0 0 0 0 -4.1510 2.5042 -2.6438 H 0 0 0 0 0 0 -1.0270 4.3128 -3.1252 H 0 0 0 0 0 0 -0.4478 3.4088 -4.4867 H 0 0 0 0 0 0 0.7522 2.7269 -2.4133 H 0 0 0 0 0 0 -0.1389 1.3739 -3.0835 H 0 0 0 0 0 0 -1.4588 1.1078 -7.6799 H 0 0 0 0 0 0 -3.7951 0.1719 -7.9220 H 0 0 0 0 0 0 -5.3845 0.5918 -6.0008 H 0 0 0 0 0 0 -2.7057 -1.0256 1.4058 H 0 0 0 0 0 0 -0.9913 2.1900 -1.3178 N 0 3 0 0 0 0 -0.9968 3.1041 -0.8895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03554822 > -107.006 > 0.000110407 > 1 > ZINC03554822-1345 $$$$ ZINC03554831 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.9531 -2.9603 1.1149 C 0 0 0 0 0 0 0.8946 -2.0159 1.0413 O 0 0 0 0 0 0 1.1665 -0.7698 0.5237 C 0 0 0 0 0 0 0.0923 0.1359 0.4492 C 0 0 0 0 0 0 0.2740 1.4327 -0.0665 C 0 0 0 0 0 0 1.5436 1.8544 -0.5197 C 0 0 0 0 0 0 2.6240 0.9467 -0.4431 C 0 0 0 0 0 0 2.4405 -0.3519 0.0707 C 0 0 0 0 0 0 1.7225 3.1053 -1.0129 N 0 0 0 0 0 0 0.7483 3.7441 -1.8990 C 0 0 0 0 0 0 0.4645 5.1951 -1.4791 C 0 0 0 0 0 0 2.6729 5.3110 -0.3948 C 0 0 0 0 0 0 2.9602 3.8567 -0.8068 C 0 0 0 0 0 0 1.5167 7.3980 -1.0274 C 0 0 0 0 0 0 0.9552 8.1475 -2.2327 C 0 0 0 0 0 0 -0.4292 8.4428 -2.2809 C 0 0 0 0 0 0 -0.9742 9.1416 -3.3731 C 0 0 0 0 0 0 -0.1461 9.5406 -4.4350 C 0 0 0 0 0 0 1.2291 9.2405 -4.4125 C 0 0 0 0 0 0 1.7932 8.5447 -3.3118 C 0 0 0 0 0 0 3.1817 8.2620 -3.3335 C 0 0 0 0 0 0 3.9966 8.6486 -4.4141 C 0 0 0 0 0 0 3.4147 9.3418 -5.5006 C 0 0 0 0 0 0 2.0394 9.6361 -5.4948 C 0 0 0 0 0 0 5.3282 8.3097 -4.3290 O 0 0 0 0 0 0 6.1963 8.7417 -5.3689 C 0 0 0 0 0 0 -1.2550 8.0263 -1.2775 O 0 0 0 0 0 0 1.5755 -3.8915 1.5375 H 0 0 0 0 0 0 2.3553 -3.1870 0.1266 H 0 0 0 0 0 0 2.7579 -2.6082 1.7616 H 0 0 0 0 0 0 -0.8832 -0.1724 0.7964 H 0 0 0 0 0 0 -0.5769 2.0957 -0.0864 H 0 0 0 0 0 0 3.6068 1.2218 -0.7944 H 0 0 0 0 0 0 3.2938 -1.0119 0.1034 H 0 0 0 0 0 0 1.1484 3.7221 -2.9143 H 0 0 0 0 0 0 -0.1864 3.1839 -1.9479 H 0 0 0 0 0 0 -0.0840 5.2091 -0.5353 H 0 0 0 0 0 0 -0.1851 5.6530 -2.2256 H 0 0 0 0 0 0 2.2508 5.3291 0.6121 H 0 0 0 0 0 0 3.6124 5.8649 -0.3529 H 0 0 0 0 0 0 3.5706 3.3895 -0.0313 H 0 0 0 0 0 0 3.5501 3.8248 -1.7248 H 0 0 0 0 0 0 0.8686 7.4972 -0.1552 H 0 0 0 0 0 0 2.4487 7.8768 -0.7260 H 0 0 0 0 0 0 -2.0293 9.3731 -3.4171 H 0 0 0 0 0 0 -0.5751 10.0746 -5.2717 H 0 0 0 0 0 0 3.6783 7.7492 -2.5269 H 0 0 0 0 0 0 3.9997 9.6603 -6.3507 H 0 0 0 0 0 0 1.6110 10.1684 -6.3326 H 0 0 0 0 0 0 7.2148 8.4251 -5.1438 H 0 0 0 0 0 0 5.9202 8.3019 -6.3283 H 0 0 0 0 0 0 6.2027 9.8290 -5.4588 H 0 0 0 0 0 0 -2.1280 8.3979 -1.3281 H 0 0 0 0 0 0 1.7294 5.9631 -1.3371 N 0 3 0 0 0 0 2.1708 5.9293 -2.2443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 54 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 54 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03554831 > 32.275 > 8.53688e-05 > 1 > ZINC03554831-1346 $$$$ ZINC03559777 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.5793 4.6158 5.1225 C 0 0 0 0 0 0 -0.6876 3.5726 4.8136 C 0 0 0 0 0 0 -0.7282 2.9599 3.5461 C 0 0 0 0 0 0 -1.6605 3.3824 2.5697 C 0 0 0 0 0 0 -2.5501 4.4342 2.8920 C 0 0 0 0 0 0 -2.5107 5.0457 4.1601 C 0 0 0 0 0 0 -1.6973 2.7941 1.3472 N 0 0 0 0 0 0 -1.5868 1.3447 1.1787 C 0 0 0 0 0 0 -0.6741 0.9792 -0.0028 C 0 0 0 0 0 0 -1.1311 3.1536 -1.0466 C 0 0 0 0 0 0 -2.0343 3.5435 0.1370 C 0 0 0 0 0 0 -0.3098 1.2504 -2.4272 C 0 0 0 0 0 0 -0.9648 1.6146 -3.7812 C 0 0 0 0 0 0 -0.2038 1.0154 -4.9667 C 0 0 0 0 0 0 0.8173 0.3581 -4.7780 O 0 0 0 0 0 0 -0.6930 1.2367 -6.1878 N 0 0 0 0 0 0 -0.0414 0.7157 -7.3111 N 0 0 0 0 0 0 -0.5619 0.9500 -8.5179 C 0 0 0 0 0 0 -1.5949 1.6091 -8.6455 O 0 0 0 0 0 0 0.1754 0.3680 -9.7304 C 0 0 0 0 0 0 0.4317 1.3773 -10.8641 C 0 0 0 0 0 0 -0.0022 0.3010 -11.8644 C 0 0 0 0 0 0 -0.7244 -0.4044 -10.7119 C 0 0 0 0 0 0 -1.5491 5.0853 6.0962 H 0 0 0 0 0 0 0.0313 3.2448 5.5510 H 0 0 0 0 0 0 -0.0170 2.1757 3.3374 H 0 0 0 0 0 0 -3.2883 4.7774 2.1831 H 0 0 0 0 0 0 -3.1994 5.8441 4.3977 H 0 0 0 0 0 0 -2.5893 0.9451 1.0158 H 0 0 0 0 0 0 -1.2277 0.8566 2.0857 H 0 0 0 0 0 0 -0.6960 -0.1023 -0.1482 H 0 0 0 0 0 0 0.3587 1.2439 0.2336 H 0 0 0 0 0 0 -0.1176 3.5181 -0.8663 H 0 0 0 0 0 0 -1.4910 3.6612 -1.9415 H 0 0 0 0 0 0 -1.9333 4.6168 0.3120 H 0 0 0 0 0 0 -3.0842 3.3684 -0.1048 H 0 0 0 0 0 0 0.6991 1.6655 -2.3692 H 0 0 0 0 0 0 -0.1900 0.1651 -2.3879 H 0 0 0 0 0 0 -1.9907 1.2460 -3.8209 H 0 0 0 0 0 0 -1.0002 2.6944 -3.9259 H 0 0 0 0 0 0 -1.5174 1.7568 -6.4715 H 0 0 0 0 0 0 0.7946 0.1943 -7.0764 H 0 0 0 0 0 0 1.0746 -0.1931 -9.4700 H 0 0 0 0 0 0 -0.2406 2.2380 -10.8541 H 0 0 0 0 0 0 1.4717 1.6881 -10.9676 H 0 0 0 0 0 0 0.8364 -0.2767 -12.2573 H 0 0 0 0 0 0 -0.6556 0.6569 -12.6622 H 0 0 0 0 0 0 -0.5879 -1.4861 -10.6966 H 0 0 0 0 0 0 -1.7816 -0.1368 -10.6514 H 0 0 0 0 0 0 -1.1011 1.6796 -1.2424 N 0 3 0 0 0 0 -2.0585 1.3930 -1.3862 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 50 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 23 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03559777 > 26.5954 > 0.000108352 > 1 > ZINC03559777-1347 $$$$ ZINC03565586 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.2884 -5.7074 2.3353 C 0 0 0 0 0 0 7.4480 -6.1805 1.2713 C 0 0 0 0 0 0 5.8664 -4.6449 0.1650 C 0 0 0 0 0 0 5.1784 -3.2744 0.3120 C 0 0 0 0 0 0 4.5473 -2.7791 -1.0077 C 0 0 0 0 0 0 3.7318 -1.5833 -0.8144 N 0 0 0 0 0 0 2.5408 -1.5696 -0.1958 C 0 0 0 0 0 0 2.0748 -2.5874 0.3130 O 0 0 0 0 0 0 1.8207 -0.2738 -0.1981 C 0 0 0 0 0 0 2.4429 0.9439 -0.2380 C 0 0 0 0 0 0 1.3659 1.8721 -0.1260 C 0 0 0 0 0 0 0.1977 1.2491 -0.0157 N 0 0 0 0 0 0 0.4570 -0.0775 -0.0610 N 0 0 0 0 0 0 -0.6130 -1.0001 0.0392 C 0 0 0 0 0 0 -0.7340 -2.0713 -0.8731 C 0 0 0 0 0 0 -1.8129 -2.9719 -0.7707 C 0 0 0 0 0 0 -2.7802 -2.8014 0.2387 C 0 0 0 0 0 0 -2.6717 -1.7270 1.1427 C 0 0 0 0 0 0 -1.5929 -0.8268 1.0404 C 0 0 0 0 0 0 1.4262 3.3427 -0.1082 C 0 0 0 0 0 0 2.6741 4.0073 -0.1370 C 0 0 0 0 0 0 2.7406 5.4148 -0.1231 C 0 0 0 0 0 0 1.5578 6.1759 -0.0808 C 0 0 0 0 0 0 0.3093 5.5277 -0.0523 C 0 0 0 0 0 0 0.2451 4.1206 -0.0661 C 0 0 0 0 0 0 4.7616 -6.5371 1.8603 H 0 0 0 0 0 0 5.6955 -6.0700 3.2807 H 0 0 0 0 0 0 4.5516 -4.9430 2.5834 H 0 0 0 0 0 0 8.2834 -5.7577 0.7106 H 0 0 0 0 0 0 7.8422 -6.5185 2.2313 H 0 0 0 0 0 0 7.0863 -7.0565 0.7293 H 0 0 0 0 0 0 5.1847 -5.3674 -0.2892 H 0 0 0 0 0 0 6.6971 -4.5305 -0.5343 H 0 0 0 0 0 0 5.8901 -2.5305 0.6735 H 0 0 0 0 0 0 4.3995 -3.3395 1.0704 H 0 0 0 0 0 0 3.9185 -3.5580 -1.4454 H 0 0 0 0 0 0 5.3224 -2.5592 -1.7432 H 0 0 0 0 0 0 4.0150 -0.7203 -1.2567 H 0 0 0 0 0 0 3.4971 1.1536 -0.3120 H 0 0 0 0 0 0 -0.0049 -2.2020 -1.6579 H 0 0 0 0 0 0 -1.9036 -3.7893 -1.4710 H 0 0 0 0 0 0 -3.6114 -3.4881 0.3141 H 0 0 0 0 0 0 -3.4192 -1.5872 1.9103 H 0 0 0 0 0 0 -1.5169 0.0043 1.7270 H 0 0 0 0 0 0 3.5936 3.4447 -0.1681 H 0 0 0 0 0 0 3.6990 5.9131 -0.1447 H 0 0 0 0 0 0 1.6065 7.2555 -0.0703 H 0 0 0 0 0 0 -0.6015 6.1083 -0.0203 H 0 0 0 0 0 0 -0.7220 3.6382 -0.0453 H 0 0 0 0 0 0 6.3684 -5.1807 1.4605 N 0 3 0 0 0 0 6.7911 -4.4052 1.9547 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03565586 > 42.9046 > 9.69782e-05 > 1 > ZINC03565586-1348 $$$$ ZINC03566480 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.4313 -0.4304 1.6972 C 0 0 0 0 0 0 6.0570 -0.1904 0.2295 C 0 0 0 0 0 0 4.6452 0.3560 0.0742 C 0 0 0 0 0 0 3.5969 -0.5350 -0.2312 C 0 0 0 0 0 0 2.2715 -0.0700 -0.3715 C 0 0 0 0 0 0 1.1377 -0.9594 -0.6757 C 0 0 0 0 0 0 -0.1019 -0.4429 -0.7778 C 0 0 0 0 0 0 -0.3773 0.9982 -0.5935 C 0 0 0 0 0 0 -1.5066 1.4715 -0.6613 O 0 0 0 0 0 0 0.7070 1.7882 -0.3285 O 0 0 0 0 0 0 1.9936 1.3066 -0.2153 C 0 0 0 0 0 0 3.0432 2.2111 0.0763 C 0 0 0 0 0 0 4.3629 1.7296 0.2377 C 0 0 0 0 0 0 5.3561 2.6017 0.5906 O 0 0 0 0 0 0 2.7705 3.7054 0.2199 C 0 0 0 0 0 0 2.4013 3.6947 2.6759 C 0 0 0 0 0 0 3.0117 4.1281 4.0177 C 0 0 0 0 0 0 3.2427 5.5729 4.0635 N 0 0 0 0 0 0 3.9895 6.1203 2.9302 C 0 0 0 0 0 0 3.3884 5.6731 1.5863 C 0 0 0 0 0 0 2.9204 6.3238 5.1467 C 0 0 0 0 0 0 3.7903 7.3412 5.6045 C 0 0 0 0 0 0 3.4549 8.1219 6.7277 C 0 0 0 0 0 0 2.2436 7.8978 7.4068 C 0 0 0 0 0 0 1.3689 6.8906 6.9602 C 0 0 0 0 0 0 1.7054 6.1086 5.8382 C 0 0 0 0 0 0 1.3974 -2.4444 -0.8703 C 0 0 0 0 0 0 5.7561 -1.1510 2.1608 H 0 0 0 0 0 0 7.4423 -0.8315 1.7790 H 0 0 0 0 0 0 6.3912 0.4880 2.2827 H 0 0 0 0 0 0 6.1422 -1.1289 -0.3212 H 0 0 0 0 0 0 6.7718 0.4855 -0.2410 H 0 0 0 0 0 0 3.8200 -1.5856 -0.3494 H 0 0 0 0 0 0 -0.9478 -1.0770 -1.0012 H 0 0 0 0 0 0 6.2126 2.1875 0.5543 H 0 0 0 0 0 0 3.3329 4.2044 -0.5710 H 0 0 0 0 0 0 1.7237 3.9648 0.0581 H 0 0 0 0 0 0 1.3809 4.0739 2.5934 H 0 0 0 0 0 0 2.3345 2.6060 2.6497 H 0 0 0 0 0 0 3.9695 3.6271 4.1695 H 0 0 0 0 0 0 2.3777 3.7912 4.8389 H 0 0 0 0 0 0 5.0312 5.8042 3.0090 H 0 0 0 0 0 0 3.9943 7.2117 2.9629 H 0 0 0 0 0 0 4.0370 6.0040 0.7734 H 0 0 0 0 0 0 2.4213 6.1574 1.4374 H 0 0 0 0 0 0 4.7350 7.5276 5.1166 H 0 0 0 0 0 0 4.1300 8.8923 7.0723 H 0 0 0 0 0 0 1.9859 8.4974 8.2691 H 0 0 0 0 0 0 0.4361 6.7206 7.4787 H 0 0 0 0 0 0 1.0027 5.3574 5.5121 H 0 0 0 0 0 0 2.0843 -2.6098 -1.7011 H 0 0 0 0 0 0 1.8272 -2.8831 0.0309 H 0 0 0 0 0 0 0.4757 -2.9842 -1.0924 H 0 0 0 0 0 0 3.2156 4.2009 1.5417 N 0 3 0 0 0 0 4.1441 3.8028 1.6443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03566480 > 28.3927 > 6.12417e-05 > 1 > ZINC03566480-1349 $$$$ ZINC03566828 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.0549 2.0585 -7.3604 C 0 0 0 0 0 0 -1.3728 2.0206 -5.8854 C 0 0 0 0 0 0 -2.6309 2.3271 -5.4249 C 0 0 0 0 0 0 -2.7307 2.2138 -3.7007 S 0 0 0 0 0 0 -1.0513 1.7410 -3.5590 C 0 0 0 0 0 0 -0.4560 1.6792 -4.8141 C 0 0 0 0 0 0 0.9682 1.2992 -4.9698 C 0 0 0 0 0 0 1.7208 1.0495 -4.0200 O 0 0 0 0 0 0 1.3978 1.2376 -6.2387 O 0 0 0 0 0 0 2.7421 0.8828 -6.5184 C 0 0 0 0 0 0 -0.4440 1.4787 -2.3648 N 0 0 0 0 0 0 -0.9404 1.5015 -1.1177 C 0 0 0 0 0 0 -2.0998 1.7622 -0.8033 O 0 0 0 0 0 0 0.0186 1.1628 0.0134 C 0 0 0 0 0 0 -0.1002 0.8380 2.5023 C 0 0 1 0 0 0 -0.0345 -0.2378 2.3270 H 0 0 0 0 0 0 1.3177 1.3483 2.8262 C 0 0 0 0 0 0 -1.0837 1.0575 3.6399 C 0 0 0 0 0 0 -1.1625 2.3021 4.3086 C 0 0 0 0 0 0 -2.1007 2.4942 5.3408 C 0 0 0 0 0 0 -2.9669 1.4491 5.7110 C 0 0 0 0 0 0 -2.8945 0.2091 5.0504 C 0 0 0 0 0 0 -1.9574 0.0131 4.0180 C 0 0 0 0 0 0 -3.8416 2.7227 -6.2089 C 0 0 0 0 0 0 -0.7525 1.0771 -7.7264 H 0 0 0 0 0 0 -1.9038 2.3674 -7.9691 H 0 0 0 0 0 0 -0.2500 2.7617 -7.5753 H 0 0 0 0 0 0 2.9683 -0.1153 -6.1409 H 0 0 0 0 0 0 2.9099 0.8848 -7.5954 H 0 0 0 0 0 0 3.4349 1.5928 -6.0649 H 0 0 0 0 0 0 0.5342 1.2297 -2.4698 H 0 0 0 0 0 0 0.2691 0.1027 -0.0504 H 0 0 0 0 0 0 0.9395 1.7404 -0.0796 H 0 0 0 0 0 0 1.6835 0.8985 3.7510 H 0 0 0 0 0 0 2.0315 1.0836 2.0454 H 0 0 0 0 0 0 1.3583 2.4302 2.9536 H 0 0 0 0 0 0 -0.5107 3.1254 4.0543 H 0 0 0 0 0 0 -2.1575 3.4433 5.8567 H 0 0 0 0 0 0 -3.6847 1.5970 6.5065 H 0 0 0 0 0 0 -3.5592 -0.5929 5.3426 H 0 0 0 0 0 0 -1.9214 -0.9520 3.5315 H 0 0 0 0 0 0 -4.1174 1.9437 -6.9201 H 0 0 0 0 0 0 -4.6990 2.8919 -5.5567 H 0 0 0 0 0 0 -3.6629 3.6438 -6.7641 H 0 0 0 0 0 0 -0.6606 1.4638 1.2907 N 0 3 0 0 0 0 -1.6145 1.1441 1.1545 H 0 0 0 0 0 0 -0.7371 2.4637 1.4013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 45 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03566828 > 15_S_45_18_17_16 > -10.5425 > 0.000136756 > 1 > 15_S_45_18_17_16 > 15_S_45_18_17_16 > ZINC03566828-1350 $$$$ ZINC03566831 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 5.0864 10.2418 -6.1816 C 0 0 0 0 0 0 4.8022 8.9406 -5.4716 C 0 0 0 0 0 0 5.5274 7.8078 -5.7538 C 0 0 0 0 0 0 5.0091 6.4579 -4.8026 S 0 0 0 0 0 0 3.7812 7.4050 -3.9907 C 0 0 0 0 0 0 3.7908 8.7152 -4.4562 C 0 0 0 0 0 0 2.8423 9.7242 -3.9276 C 0 0 0 0 0 0 2.0185 9.4914 -3.0342 O 0 0 0 0 0 0 2.9341 10.9346 -4.4976 O 0 0 0 0 0 0 2.0783 11.9851 -4.0789 C 0 0 0 0 0 0 2.9487 6.8944 -3.0368 N 0 0 0 0 0 0 2.8618 5.6505 -2.5395 C 0 0 0 0 0 0 3.5419 4.6845 -2.8792 O 0 0 0 0 0 0 1.8165 5.4095 -1.4611 C 0 0 0 0 0 0 0.9210 3.4559 -0.1587 C 0 0 2 0 0 0 0.0361 3.4838 -0.7979 H 0 0 0 0 0 0 0.5909 4.2276 1.1340 C 0 0 0 0 0 0 1.2591 1.9957 0.0922 C 0 0 0 0 0 0 0.6933 0.9970 -0.7323 C 0 0 0 0 0 0 1.0183 -0.3582 -0.5323 C 0 0 0 0 0 0 1.9115 -0.7255 0.4906 C 0 0 0 0 0 0 2.4794 0.2623 1.3160 C 0 0 0 0 0 0 2.1570 1.6187 1.1188 C 0 0 0 0 0 0 6.6446 7.6340 -6.7329 C 0 0 0 0 0 0 5.3544 11.0289 -5.4764 H 0 0 0 0 0 0 5.9123 10.1676 -6.8880 H 0 0 0 0 0 0 4.2209 10.5800 -6.7518 H 0 0 0 0 0 0 2.2947 12.8891 -4.6482 H 0 0 0 0 0 0 1.0319 11.7233 -4.2412 H 0 0 0 0 0 0 2.2226 12.2069 -3.0207 H 0 0 0 0 0 0 2.3067 7.5876 -2.6661 H 0 0 0 0 0 0 0.8270 5.4802 -1.9156 H 0 0 0 0 0 0 1.8911 6.1669 -0.6795 H 0 0 0 0 0 0 1.4438 4.3062 1.8085 H 0 0 0 0 0 0 0.2450 5.2402 0.9241 H 0 0 0 0 0 0 -0.2112 3.7295 1.6818 H 0 0 0 0 0 0 0.0001 1.2492 -1.5233 H 0 0 0 0 0 0 0.5804 -1.1221 -1.1607 H 0 0 0 0 0 0 2.1575 -1.7674 0.6456 H 0 0 0 0 0 0 3.1609 -0.0274 2.1045 H 0 0 0 0 0 0 2.6086 2.3492 1.7744 H 0 0 0 0 0 0 7.4838 8.2850 -6.4865 H 0 0 0 0 0 0 7.0133 6.6078 -6.7364 H 0 0 0 0 0 0 6.3160 7.8694 -7.7454 H 0 0 0 0 0 0 2.0409 4.0594 -0.9041 N 0 3 0 0 0 0 2.8849 4.0617 -0.3514 H 0 0 0 0 0 0 2.2605 3.4833 -1.7107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 45 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03566831 > 15_R_45_18_17_16 > -10.5426 > 8.51228e-05 > 1 > 15_R_45_18_17_16 > 15_R_45_18_17_16 > ZINC03566831-1351 $$$$ ZINC03571069 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.9252 6.0392 4.0242 C 0 0 0 0 0 0 6.5264 4.8618 3.1496 C 0 0 0 0 0 0 5.8381 3.7810 3.7324 C 0 0 0 0 0 0 5.4637 2.6724 2.9550 C 0 0 0 0 0 0 5.7674 2.6338 1.5748 C 0 0 0 0 0 0 5.4003 1.5067 0.6957 C 0 0 0 0 0 0 5.7993 1.5148 -0.5901 C 0 0 0 0 0 0 6.5681 2.6308 -1.1769 C 0 0 0 0 0 0 6.9174 2.6224 -2.3516 O 0 0 0 0 0 0 6.8335 3.6762 -0.3454 O 0 0 0 0 0 0 6.4785 3.7083 0.9875 C 0 0 0 0 0 0 6.8486 4.8298 1.7711 C 0 0 0 0 0 0 7.6074 5.9924 1.1402 C 0 0 0 0 0 0 4.5396 0.3755 1.2435 C 0 0 0 0 0 0 2.4816 0.0100 2.5626 C 0 0 0 0 0 0 2.3341 1.0727 0.3286 C 0 0 0 0 0 0 1.1273 1.9366 0.6494 C 0 0 0 0 0 0 -0.1765 1.4432 0.4357 C 0 0 0 0 0 0 -1.2952 2.2435 0.7324 C 0 0 0 0 0 0 -1.1215 3.5490 1.2502 C 0 0 0 0 0 0 0.1847 4.0314 1.4626 C 0 0 0 0 0 0 1.3191 3.2378 1.1644 C 0 0 0 0 0 0 2.6205 3.6459 1.3731 O 0 0 0 0 0 0 2.8427 5.0233 1.6616 C 0 0 0 0 0 0 -2.1547 4.3990 1.5742 O 0 0 0 0 0 0 -3.4860 3.9743 1.3158 C 0 0 0 0 0 0 6.3723 6.9344 3.7380 H 0 0 0 0 0 0 6.7213 5.8447 5.0776 H 0 0 0 0 0 0 7.9917 6.2471 3.9305 H 0 0 0 0 0 0 5.6047 3.7962 4.7884 H 0 0 0 0 0 0 4.9598 1.8622 3.4565 H 0 0 0 0 0 0 5.5501 0.7059 -1.2614 H 0 0 0 0 0 0 7.1874 6.9487 1.4513 H 0 0 0 0 0 0 8.6546 5.9640 1.4424 H 0 0 0 0 0 0 7.5763 5.9781 0.0510 H 0 0 0 0 0 0 5.0287 -0.0231 2.1341 H 0 0 0 0 0 0 4.4929 -0.4517 0.5321 H 0 0 0 0 0 0 2.3110 -1.0024 2.1926 H 0 0 0 0 0 0 3.0787 -0.0590 3.4731 H 0 0 0 0 0 0 1.5163 0.4313 2.8483 H 0 0 0 0 0 0 2.0278 0.1208 -0.1088 H 0 0 0 0 0 0 2.9057 1.5981 -0.4380 H 0 0 0 0 0 0 -0.3373 0.4525 0.0342 H 0 0 0 0 0 0 -2.2796 1.8362 0.5525 H 0 0 0 0 0 0 0.2818 5.0289 1.8651 H 0 0 0 0 0 0 2.4555 5.2915 2.6454 H 0 0 0 0 0 0 3.9124 5.2289 1.6646 H 0 0 0 0 0 0 2.3909 5.6709 0.9083 H 0 0 0 0 0 0 -3.7436 3.0902 1.9003 H 0 0 0 0 0 0 -4.1779 4.7678 1.5987 H 0 0 0 0 0 0 -3.6407 3.7659 0.2562 H 0 0 0 0 0 0 3.1613 0.8472 1.5425 N 0 3 2 0 0 0 3.2560 1.7779 1.9383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 52 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03571069 > 52_S_16_14_15_53 > 21.104 > 0.000108862 > 1 > 52_S_16_14_15_53 > 52_S_16_14_15_53 > ZINC03571069-1352 $$$$ ZINC03571655 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.7473 3.4851 -0.6239 C 0 0 0 0 0 0 0.9380 1.9971 -0.3786 C 0 0 0 0 0 0 -0.1947 1.1626 -0.3300 C 0 0 0 0 0 0 -0.0546 -0.2153 -0.0948 C 0 0 0 0 0 0 1.2287 -0.7805 0.0864 C 0 0 0 0 0 0 1.4535 -2.2190 0.3268 C 0 0 0 0 0 0 2.6998 -2.6603 0.5818 C 0 0 0 0 0 0 3.8723 -1.7625 0.5997 C 0 0 0 0 0 0 4.9993 -2.1814 0.8367 O 0 0 0 0 0 0 3.6282 -0.4554 0.3030 O 0 0 0 0 0 0 2.3696 0.0580 0.0661 C 0 0 0 0 0 0 2.2274 1.4462 -0.1807 C 0 0 0 0 0 0 3.4544 2.3513 -0.2126 C 0 0 0 0 0 0 0.2825 -3.1879 0.2265 C 0 0 0 0 0 0 0.6837 -3.9557 -2.0976 C 0 0 0 0 0 0 -1.6338 -3.7696 -1.2224 C 0 0 0 0 0 0 -2.3056 -3.4135 -2.5383 C 0 0 0 0 0 0 -2.9381 -2.1608 -2.6741 C 0 0 0 0 0 0 -3.5524 -1.8144 -3.8881 C 0 0 0 0 0 0 -3.5247 -2.7088 -4.9722 C 0 0 0 0 0 0 -2.8923 -3.9725 -4.8577 C 0 0 0 0 0 0 -2.2999 -4.3326 -3.6145 C 0 0 0 0 0 0 -1.6519 -5.5298 -3.3938 O 0 0 0 0 0 0 -2.2410 -6.7093 -3.9322 C 0 0 0 0 0 0 -2.7969 -4.8536 -5.9141 O 0 0 0 0 0 0 -3.4328 -4.5283 -7.1432 C 0 0 0 0 0 0 1.2400 4.0715 0.1525 H 0 0 0 0 0 0 1.1649 3.7711 -1.5897 H 0 0 0 0 0 0 -0.3076 3.7613 -0.6226 H 0 0 0 0 0 0 -1.1814 1.5861 -0.4608 H 0 0 0 0 0 0 -0.9567 -0.8024 -0.0359 H 0 0 0 0 0 0 2.9000 -3.7071 0.7596 H 0 0 0 0 0 0 3.4156 3.0334 -1.0617 H 0 0 0 0 0 0 3.5065 2.9443 0.7008 H 0 0 0 0 0 0 4.3883 1.7966 -0.3013 H 0 0 0 0 0 0 0.5799 -4.1872 0.5517 H 0 0 0 0 0 0 -0.4844 -2.8585 0.9298 H 0 0 0 0 0 0 0.7311 -5.0244 -1.8816 H 0 0 0 0 0 0 0.3685 -3.8373 -3.1348 H 0 0 0 0 0 0 1.6968 -3.5563 -2.0401 H 0 0 0 0 0 0 -1.6557 -4.8463 -1.0437 H 0 0 0 0 0 0 -2.2331 -3.3273 -0.4249 H 0 0 0 0 0 0 -2.9712 -1.4571 -1.8542 H 0 0 0 0 0 0 -4.0440 -0.8571 -3.9969 H 0 0 0 0 0 0 -3.9944 -2.3923 -5.8914 H 0 0 0 0 0 0 -1.9856 -7.5600 -3.3006 H 0 0 0 0 0 0 -3.3300 -6.6496 -3.9765 H 0 0 0 0 0 0 -1.8540 -6.9212 -4.9293 H 0 0 0 0 0 0 -4.5075 -4.3919 -7.0149 H 0 0 0 0 0 0 -3.0033 -3.6310 -7.5908 H 0 0 0 0 0 0 -3.2889 -5.3465 -7.8490 H 0 0 0 0 0 0 -0.2404 -3.2552 -1.1653 N 0 3 1 0 0 0 -0.2947 -2.3006 -1.4949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 52 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03571655 > 52_R_16_14_15_53 > 27.3196 > 0.000123683 > 1 > 52_R_16_14_15_53 > 52_R_16_14_15_53 > ZINC03571655-1353 $$$$ ZINC03571749 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.5680 4.5354 5.1242 C 0 0 0 0 0 0 5.2427 4.9774 4.5247 C 0 0 0 0 0 0 4.9539 4.6454 3.1875 C 0 0 0 0 0 0 3.7429 5.0472 2.5996 C 0 0 0 0 0 0 2.7959 5.7820 3.3497 C 0 0 0 0 0 0 1.4995 6.2271 2.8032 C 0 0 0 0 0 0 0.6973 7.0054 3.5540 C 0 0 0 0 0 0 1.0460 7.4113 4.9306 C 0 0 0 0 0 0 0.3044 8.1226 5.5981 O 0 0 0 0 0 0 2.2173 6.9170 5.4202 O 0 0 0 0 0 0 3.0933 6.1441 4.6859 C 0 0 0 0 0 0 4.3111 5.7297 5.2805 C 0 0 0 0 0 0 4.6312 6.1091 6.7225 C 0 0 0 0 0 0 1.0636 5.7487 1.4246 C 0 0 0 0 0 0 -0.3727 3.8679 2.1762 C 0 0 0 0 0 0 0.8921 3.6988 0.0486 C 0 0 0 0 0 0 1.1386 2.2026 0.1022 C 0 0 0 0 0 0 0.0714 1.2975 -0.0861 C 0 0 0 0 0 0 0.3010 -0.0896 -0.0120 C 0 0 0 0 0 0 1.5944 -0.5832 0.2408 C 0 0 0 0 0 0 2.6647 0.3173 0.4202 C 0 0 0 0 0 0 2.4380 1.7062 0.3494 C 0 0 0 0 0 0 1.8313 -2.3292 0.3379 S 0 0 0 0 0 0 3.6008 -2.6823 0.1463 C 0 0 0 0 0 0 6.4060 3.7980 5.9110 H 0 0 0 0 0 0 7.2186 4.0844 4.3744 H 0 0 0 0 0 0 7.1016 5.3850 5.5520 H 0 0 0 0 0 0 5.6749 4.0895 2.6033 H 0 0 0 0 0 0 3.5873 4.7950 1.5633 H 0 0 0 0 0 0 -0.2597 7.3469 3.1865 H 0 0 0 0 0 0 5.0246 5.2552 7.2737 H 0 0 0 0 0 0 5.3775 6.9036 6.7442 H 0 0 0 0 0 0 3.7582 6.4594 7.2728 H 0 0 0 0 0 0 1.8339 6.0425 0.7092 H 0 0 0 0 0 0 0.1507 6.2594 1.1105 H 0 0 0 0 0 0 -0.4480 2.7824 2.2539 H 0 0 0 0 0 0 -0.3527 4.2491 3.1980 H 0 0 0 0 0 0 -1.2834 4.2342 1.6994 H 0 0 0 0 0 0 1.7075 4.1425 -0.5260 H 0 0 0 0 0 0 -0.0260 3.9196 -0.4999 H 0 0 0 0 0 0 -0.9310 1.6480 -0.2897 H 0 0 0 0 0 0 -0.5156 -0.7845 -0.1539 H 0 0 0 0 0 0 3.6620 -0.0476 0.6147 H 0 0 0 0 0 0 3.2774 2.3740 0.4814 H 0 0 0 0 0 0 3.9848 -2.2380 -0.7722 H 0 0 0 0 0 0 4.1685 -2.2975 0.9933 H 0 0 0 0 0 0 3.7596 -3.7599 0.0958 H 0 0 0 0 0 0 0.8386 4.2771 1.4158 N 0 3 1 0 0 0 1.6246 3.8697 1.9060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 48 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03571749 > 48_S_14_16_15_49 > 27.5647 > 9.00984e-05 > 1 > 48_S_14_16_15_49 > 48_S_14_16_15_49 > ZINC03571749-1354 $$$$ ZINC03572145 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.1638 -2.6588 -1.2163 C 0 0 0 0 0 0 1.6299 -2.0510 0.1213 C 0 0 0 0 0 0 3.1069 -2.4513 0.3284 C 0 0 0 0 0 0 0.8132 -2.6667 1.2747 C 0 0 0 0 0 0 1.4177 -0.5254 0.0954 C 0 0 0 0 0 0 0.1131 -0.0089 -0.0810 C 0 0 0 0 0 0 -0.1218 1.3780 -0.1141 C 0 0 0 0 0 0 0.9510 2.2797 0.0345 C 0 0 0 0 0 0 2.2589 1.7797 0.2002 C 0 0 0 0 0 0 2.4885 0.3912 0.2321 C 0 0 0 0 0 0 0.7046 3.7747 0.0300 C 0 0 0 0 0 0 -0.4463 3.9170 2.2201 C 0 0 0 0 0 0 1.0240 5.7701 1.4591 C 0 0 0 0 0 0 1.5176 6.1964 2.8358 C 0 0 0 0 0 0 0.7610 6.9724 3.6364 C 0 0 0 0 0 0 1.1680 7.3394 5.0100 C 0 0 0 0 0 0 0.4623 8.0443 5.7215 O 0 0 0 0 0 0 2.3522 6.8184 5.4425 O 0 0 0 0 0 0 3.1760 6.0495 4.6500 C 0 0 0 0 0 0 2.8238 5.7127 3.3229 C 0 0 0 0 0 0 3.7324 4.9659 2.5359 C 0 0 0 0 0 0 4.9574 4.5320 3.0790 C 0 0 0 0 0 0 5.3003 4.8458 4.4159 C 0 0 0 0 0 0 4.4012 5.6081 5.1851 C 0 0 0 0 0 0 6.4712 4.4610 5.0284 O 0 0 0 0 0 0 7.4310 3.7403 4.2683 C 0 0 0 0 0 0 1.7126 -2.2312 -2.0563 H 0 0 0 0 0 0 1.3219 -3.7378 -1.2400 H 0 0 0 0 0 0 0.1029 -2.4905 -1.4004 H 0 0 0 0 0 0 3.4997 -2.0781 1.2749 H 0 0 0 0 0 0 3.2230 -3.5359 0.3454 H 0 0 0 0 0 0 3.7438 -2.0808 -0.4757 H 0 0 0 0 0 0 -0.2576 -2.5005 1.1588 H 0 0 0 0 0 0 0.9604 -3.7459 1.3337 H 0 0 0 0 0 0 1.1082 -2.2454 2.2364 H 0 0 0 0 0 0 -0.7235 -0.6831 -0.1992 H 0 0 0 0 0 0 -1.1336 1.7314 -0.2573 H 0 0 0 0 0 0 3.1051 2.4448 0.2957 H 0 0 0 0 0 0 3.5051 0.0496 0.3567 H 0 0 0 0 0 0 1.4842 4.2304 -0.5835 H 0 0 0 0 0 0 -0.2456 4.0109 -0.4534 H 0 0 0 0 0 0 -0.5643 2.8331 2.2547 H 0 0 0 0 0 0 -0.3581 4.2506 3.2548 H 0 0 0 0 0 0 -1.3633 4.3409 1.8077 H 0 0 0 0 0 0 1.7822 6.0554 0.7276 H 0 0 0 0 0 0 0.1212 6.3217 1.1881 H 0 0 0 0 0 0 -0.2008 7.3436 3.3125 H 0 0 0 0 0 0 3.5335 4.7252 1.5042 H 0 0 0 0 0 0 5.6288 3.9655 2.4504 H 0 0 0 0 0 0 4.6635 5.8652 6.2021 H 0 0 0 0 0 0 7.0344 2.7826 3.9290 H 0 0 0 0 0 0 7.7737 4.3166 3.4079 H 0 0 0 0 0 0 8.3007 3.5331 4.8920 H 0 0 0 0 0 0 0.7413 4.3092 1.4148 N 0 3 2 0 0 0 1.5325 3.8505 1.8474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 54 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 54 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03572145 > 54_S_13_11_12_55 > 26.5447 > 3.72034e-05 > 1 > 54_S_13_11_12_55 > 54_S_13_11_12_55 > ZINC03572145-1355 $$$$ ZINC03575238 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9186 0.1256 12.1691 C 0 0 0 0 0 0 0.6763 0.7873 12.1817 C 0 0 0 0 0 0 0.0636 1.1617 10.9693 C 0 0 0 0 0 0 0.6873 0.8781 9.7340 C 0 0 0 0 0 0 1.9361 0.2128 9.7309 C 0 0 0 0 0 0 2.5483 -0.1614 10.9433 C 0 0 0 0 0 0 0.0234 1.2814 8.4839 C 0 0 0 0 0 0 0.5392 1.0506 7.3285 N 0 0 0 0 0 0 -0.1473 1.4600 6.2366 N 0 0 0 0 0 0 0.2964 1.2755 4.9835 C 0 0 0 0 0 0 1.3606 0.7242 4.7129 O 0 0 0 0 0 0 -0.5868 1.7871 3.8415 C 0 0 0 0 0 0 0.0317 1.4670 2.4576 C 0 0 0 0 0 0 -0.4159 1.1325 0.0568 C 0 0 0 0 0 0 -1.3974 1.4065 -1.0959 C 0 0 0 0 0 0 -1.6532 2.8375 -1.2618 N 0 0 0 0 0 0 -2.0008 3.5616 -0.0386 C 0 0 0 0 0 0 -1.0048 3.2751 1.0971 C 0 0 0 0 0 0 -1.7304 3.4145 -2.4877 C 0 0 0 0 0 0 -2.2635 2.7031 -3.5883 C 0 0 0 0 0 0 -2.3426 3.3014 -4.8608 C 0 0 0 0 0 0 -1.8869 4.6186 -5.0510 C 0 0 0 0 0 0 -1.3521 5.3357 -3.9655 C 0 0 0 0 0 0 -1.2748 4.7380 -2.6925 C 0 0 0 0 0 0 2.3890 -0.1617 13.0991 H 0 0 0 0 0 0 0.1938 1.0073 13.1235 H 0 0 0 0 0 0 -0.8900 1.6688 10.9996 H 0 0 0 0 0 0 2.4345 -0.0158 8.7991 H 0 0 0 0 0 0 3.5022 -0.6692 10.9323 H 0 0 0 0 0 0 -0.9376 1.7919 8.5654 H 0 0 0 0 0 0 -1.0249 1.9200 6.4255 H 0 0 0 0 0 0 -0.7150 2.8606 3.9792 H 0 0 0 0 0 0 -1.5681 1.3215 3.9390 H 0 0 0 0 0 0 0.2430 0.3956 2.4194 H 0 0 0 0 0 0 0.9976 1.9659 2.3481 H 0 0 0 0 0 0 -0.3407 0.0547 0.2124 H 0 0 0 0 0 0 0.5817 1.4782 -0.2223 H 0 0 0 0 0 0 -0.9820 0.9837 -2.0132 H 0 0 0 0 0 0 -2.3466 0.8958 -0.9238 H 0 0 0 0 0 0 -2.0649 4.6372 -0.2086 H 0 0 0 0 0 0 -3.0060 3.2579 0.2592 H 0 0 0 0 0 0 -0.0368 3.7206 0.8582 H 0 0 0 0 0 0 -1.3596 3.7638 2.0044 H 0 0 0 0 0 0 -2.6368 1.6966 -3.4739 H 0 0 0 0 0 0 -2.7571 2.7506 -5.6931 H 0 0 0 0 0 0 -1.9471 5.0777 -6.0283 H 0 0 0 0 0 0 -0.9969 6.3459 -4.1121 H 0 0 0 0 0 0 -0.8408 5.3104 -1.8874 H 0 0 0 0 0 0 -0.8453 1.8119 1.3071 N 0 3 0 0 0 0 -1.7670 1.4473 1.4978 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03575238 > 51.8207 > 7.66007e-05 > 1 > ZINC03575238-1356 $$$$ ZINC03575258 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.8803 4.6186 -5.0528 C 0 0 0 0 0 0 -1.3476 5.3360 -3.9665 C 0 0 0 0 0 0 -1.2720 4.7383 -2.6934 C 0 0 0 0 0 0 -1.7272 3.4146 -2.4893 C 0 0 0 0 0 0 -2.2582 2.7029 -3.5908 C 0 0 0 0 0 0 -2.3356 3.3012 -4.8634 C 0 0 0 0 0 0 -1.6517 2.8375 -1.2633 N 0 0 0 0 0 0 -1.3956 1.4066 -1.0971 C 0 0 0 0 0 0 -0.4166 1.1328 0.0578 C 0 0 0 0 0 0 -1.0086 3.2750 1.0971 C 0 0 0 0 0 0 -2.0021 3.5614 -0.0408 C 0 0 0 0 0 0 0.0253 1.4668 2.4598 C 0 0 0 0 0 0 -0.5958 1.7867 3.8428 C 0 0 0 0 0 0 0.2857 1.2756 4.9866 C 0 0 0 0 0 0 1.3495 0.7226 4.7182 O 0 0 0 0 0 0 -0.1581 1.4619 6.2395 N 0 0 0 0 0 0 0.5290 1.0526 7.3314 N 0 0 0 0 0 0 0.0162 1.2837 8.4878 C 0 0 0 0 0 0 0.6856 0.8783 9.7349 C 0 0 0 0 0 0 1.9343 0.2117 9.7247 C 0 0 0 0 0 0 2.5519 -0.1647 10.9342 C 0 0 0 0 0 0 1.9290 0.1208 12.1626 C 0 0 0 0 0 0 0.6879 0.7830 12.1825 C 0 0 0 0 0 0 0.0682 1.1605 10.9741 C 0 0 0 0 0 0 2.5218 -0.2406 13.3232 F 0 0 0 0 0 0 -1.9392 5.0777 -6.0302 H 0 0 0 0 0 0 -0.9927 6.3463 -4.1126 H 0 0 0 0 0 0 -0.8396 5.3110 -1.8876 H 0 0 0 0 0 0 -2.6310 1.6962 -3.4770 H 0 0 0 0 0 0 -2.7485 2.7501 -5.6964 H 0 0 0 0 0 0 -0.9778 0.9844 -2.0135 H 0 0 0 0 0 0 -2.3449 0.8954 -0.9274 H 0 0 0 0 0 0 -0.3413 0.0551 0.2133 H 0 0 0 0 0 0 0.5815 1.4790 -0.2190 H 0 0 0 0 0 0 -0.0402 3.7208 0.8604 H 0 0 0 0 0 0 -1.3655 3.7635 2.0037 H 0 0 0 0 0 0 -2.0660 4.6370 -0.2108 H 0 0 0 0 0 0 -3.0079 3.2575 0.2547 H 0 0 0 0 0 0 0.2367 0.3954 2.4219 H 0 0 0 0 0 0 0.9914 1.9657 2.3523 H 0 0 0 0 0 0 -0.7249 2.8601 3.9800 H 0 0 0 0 0 0 -1.5770 1.3206 3.9385 H 0 0 0 0 0 0 -1.0355 1.9231 6.4273 H 0 0 0 0 0 0 -0.9441 1.7951 8.5723 H 0 0 0 0 0 0 2.4290 -0.0164 8.7909 H 0 0 0 0 0 0 3.5049 -0.6732 10.9241 H 0 0 0 0 0 0 0.2157 0.9989 13.1298 H 0 0 0 0 0 0 -0.8847 1.6682 11.0113 H 0 0 0 0 0 0 -0.8492 1.8118 1.3073 N 0 3 0 0 0 0 -1.7713 1.4469 1.4953 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03575258 > 48.8487 > 5.35535e-05 > 1 > ZINC03575258-1357 $$$$ ZINC03575267 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.6089 -1.1330 13.3673 C 0 0 0 0 0 0 2.3858 -0.4116 13.3387 O 0 0 0 0 0 0 1.8688 -0.0547 12.1135 C 0 0 0 0 0 0 0.6560 0.6608 12.1191 C 0 0 0 0 0 0 0.0513 1.0686 10.9144 C 0 0 0 0 0 0 0.6533 0.7655 9.6750 C 0 0 0 0 0 0 1.8708 0.0473 9.6639 C 0 0 0 0 0 0 2.4746 -0.3599 10.8702 C 0 0 0 0 0 0 0.0003 1.2034 8.4309 C 0 0 0 0 0 0 0.4989 0.9555 7.2716 N 0 0 0 0 0 0 -0.1756 1.4000 6.1859 N 0 0 0 0 0 0 0.2514 1.2023 4.9291 C 0 0 0 0 0 0 1.2882 0.6055 4.6491 O 0 0 0 0 0 0 -0.6156 1.7585 3.7955 C 0 0 0 0 0 0 -0.0216 1.4184 2.4058 C 0 0 0 0 0 0 -0.5006 1.1166 0.0066 C 0 0 0 0 0 0 -1.4770 1.4402 -1.1376 C 0 0 0 0 0 0 -1.6695 2.8821 -1.2948 N 0 0 0 0 0 0 -1.9757 3.6148 -0.0656 C 0 0 0 0 0 0 -0.9856 3.2781 1.0615 C 0 0 0 0 0 0 -1.7300 3.4682 -2.5173 C 0 0 0 0 0 0 -2.3025 2.7869 -3.6172 C 0 0 0 0 0 0 -2.3643 3.3947 -4.8862 C 0 0 0 0 0 0 -1.8517 4.6911 -5.0736 C 0 0 0 0 0 0 -1.2773 5.3782 -3.9888 C 0 0 0 0 0 0 -1.2173 4.7711 -2.7193 C 0 0 0 0 0 0 3.5185 -2.0921 12.8555 H 0 0 0 0 0 0 4.4214 -0.5588 12.9200 H 0 0 0 0 0 0 3.8818 -1.3372 14.4027 H 0 0 0 0 0 0 0.1869 0.8980 13.0631 H 0 0 0 0 0 0 -0.8790 1.6161 10.9559 H 0 0 0 0 0 0 2.3538 -0.1981 8.7285 H 0 0 0 0 0 0 3.4038 -0.9059 10.8137 H 0 0 0 0 0 0 -0.9370 1.7551 8.5205 H 0 0 0 0 0 0 -1.0308 1.8976 6.3824 H 0 0 0 0 0 0 -0.6950 2.8359 3.9393 H 0 0 0 0 0 0 -1.6161 1.3366 3.8976 H 0 0 0 0 0 0 0.1413 0.3388 2.3608 H 0 0 0 0 0 0 0.9648 1.8742 2.2919 H 0 0 0 0 0 0 -0.4727 0.0358 0.1564 H 0 0 0 0 0 0 0.5095 1.4188 -0.2782 H 0 0 0 0 0 0 -1.0873 1.0041 -2.0599 H 0 0 0 0 0 0 -2.4469 0.9717 -0.9611 H 0 0 0 0 0 0 -1.9926 4.6930 -0.2300 H 0 0 0 0 0 0 -2.9913 3.3549 0.2380 H 0 0 0 0 0 0 -0.0003 3.6810 0.8178 H 0 0 0 0 0 0 -1.3118 3.7775 1.9736 H 0 0 0 0 0 0 -2.7195 1.7975 -3.5047 H 0 0 0 0 0 0 -2.8092 2.8671 -5.7179 H 0 0 0 0 0 0 -1.8987 5.1574 -6.0481 H 0 0 0 0 0 0 -0.8785 6.3722 -4.1334 H 0 0 0 0 0 0 -0.7522 5.3195 -1.9148 H 0 0 0 0 0 0 -0.8903 1.8082 1.2633 N 0 3 0 0 0 0 -1.8261 1.4843 1.4587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03575267 > 50.5603 > 4.62711e-05 > 1 > ZINC03575267-1358 $$$$ ZINC03575281 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.7197 3.2485 0.1197 C 0 0 0 0 0 0 -2.4273 3.8377 0.1507 O 0 0 0 0 0 0 -1.3327 3.0113 0.0239 C 0 0 0 0 0 0 -1.4070 1.6057 -0.1353 C 0 0 0 0 0 0 -0.2303 0.8425 -0.2572 C 0 0 0 0 0 0 1.0289 1.4706 -0.2219 C 0 0 0 0 0 0 1.1201 2.8720 -0.0636 C 0 0 0 0 0 0 -0.0660 3.6274 0.0577 C 0 0 0 0 0 0 2.4175 3.5645 -0.0221 C 0 0 0 0 0 0 3.5344 2.9353 -0.1248 N 0 0 0 0 0 0 4.6741 3.6631 -0.0751 N 0 0 0 0 0 0 5.8957 3.1166 -0.1745 C 0 0 0 0 0 0 6.0926 1.9127 -0.3215 O 0 0 0 0 0 0 7.0977 4.0627 -0.0980 C 0 0 0 0 0 0 8.4370 3.2890 -0.1836 C 0 0 0 0 0 0 9.9085 5.0806 -1.0890 C 0 0 0 0 0 0 11.1014 5.9939 -0.7622 C 0 0 0 0 0 0 12.2803 5.2253 -0.3611 N 0 0 0 0 0 0 12.0529 4.2175 0.6749 C 0 0 0 0 0 0 10.8442 3.3242 0.3459 C 0 0 0 0 0 0 13.5276 5.5408 -0.7931 C 0 0 0 0 0 0 14.6282 5.5121 0.0955 C 0 0 0 0 0 0 15.9228 5.8383 -0.3529 C 0 0 0 0 0 0 16.1352 6.1948 -1.6970 C 0 0 0 0 0 0 15.0498 6.2244 -2.5913 C 0 0 0 0 0 0 13.7549 5.9001 -2.1422 C 0 0 0 0 0 0 -4.4735 4.0279 0.2308 H 0 0 0 0 0 0 -3.9056 2.7440 -0.8295 H 0 0 0 0 0 0 -3.8554 2.5406 0.9385 H 0 0 0 0 0 0 -2.3541 1.0884 -0.1671 H 0 0 0 0 0 0 -0.2941 -0.2293 -0.3786 H 0 0 0 0 0 0 1.9216 0.8680 -0.3173 H 0 0 0 0 0 0 -0.0195 4.6998 0.1793 H 0 0 0 0 0 0 2.4061 4.6488 0.1008 H 0 0 0 0 0 0 4.5467 4.6569 0.0418 H 0 0 0 0 0 0 7.0033 4.7822 -0.9113 H 0 0 0 0 0 0 7.0337 4.6144 0.8405 H 0 0 0 0 0 0 8.4278 2.5082 0.5808 H 0 0 0 0 0 0 8.5151 2.7687 -1.1411 H 0 0 0 0 0 0 10.1140 4.5205 -2.0036 H 0 0 0 0 0 0 9.0372 5.7033 -1.2918 H 0 0 0 0 0 0 10.8436 6.6682 0.0564 H 0 0 0 0 0 0 11.3111 6.6432 -1.6132 H 0 0 0 0 0 0 11.9107 4.7215 1.6326 H 0 0 0 0 0 0 12.9334 3.5816 0.7891 H 0 0 0 0 0 0 10.6483 2.6636 1.1925 H 0 0 0 0 0 0 11.0853 2.6808 -0.5031 H 0 0 0 0 0 0 14.4979 5.2584 1.1367 H 0 0 0 0 0 0 16.7552 5.8187 0.3361 H 0 0 0 0 0 0 17.1294 6.4447 -2.0413 H 0 0 0 0 0 0 15.2133 6.4931 -3.6252 H 0 0 0 0 0 0 12.9494 5.9142 -2.8600 H 0 0 0 0 0 0 9.6408 4.1364 0.0278 N 0 3 0 0 0 0 9.4837 4.7013 0.8494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03575281 > 50.4696 > 8.61758e-05 > 1 > ZINC03575281-1359 $$$$ ZINC03575285 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.5286 -1.9865 0.2738 C 0 0 0 0 0 0 1.3403 -0.5160 0.1247 C 0 0 0 0 0 0 2.1988 0.5374 -0.0218 C 0 0 0 0 0 0 1.3880 1.7033 -0.1133 C 0 0 0 0 0 0 0.0912 1.2796 -0.0162 C 0 0 0 0 0 0 0.0517 -0.0760 0.1294 O 0 0 0 0 0 0 -1.1469 2.0184 -0.0451 C 0 0 0 0 0 0 -2.2963 1.4522 0.0622 N 0 0 0 0 0 0 -3.3977 2.2396 0.0220 N 0 0 0 0 0 0 -4.6450 1.7559 0.1297 C 0 0 0 0 0 0 -4.9028 0.5640 0.2777 O 0 0 0 0 0 0 -5.7988 2.7609 0.0618 C 0 0 0 0 0 0 -7.1738 2.0531 0.1569 C 0 0 0 0 0 0 -8.5505 3.9127 1.0736 C 0 0 0 0 0 0 -9.7008 4.8823 0.7560 C 0 0 0 0 0 0 -10.9183 4.1714 0.3641 N 0 0 0 0 0 0 -10.7477 3.1535 -0.6731 C 0 0 0 0 0 0 -9.5806 2.2034 -0.3534 C 0 0 0 0 0 0 -12.1456 4.5461 0.8057 C 0 0 0 0 0 0 -13.2532 4.5704 -0.0743 C 0 0 0 0 0 0 -14.5272 4.9581 0.3841 C 0 0 0 0 0 0 -14.7118 5.3241 1.7297 C 0 0 0 0 0 0 -13.6194 5.3014 2.6155 C 0 0 0 0 0 0 -12.3449 4.9155 2.1565 C 0 0 0 0 0 0 1.0376 -2.5229 -0.5384 H 0 0 0 0 0 0 2.5864 -2.2492 0.2616 H 0 0 0 0 0 0 1.1041 -2.3366 1.2148 H 0 0 0 0 0 0 3.2772 0.4755 -0.0583 H 0 0 0 0 0 0 1.7175 2.7246 -0.2350 H 0 0 0 0 0 0 -1.0587 3.0990 -0.1642 H 0 0 0 0 0 0 -3.2211 3.2257 -0.0946 H 0 0 0 0 0 0 -5.6636 3.4743 0.8745 H 0 0 0 0 0 0 -5.7146 3.3089 -0.8773 H 0 0 0 0 0 0 -7.2083 1.2733 -0.6079 H 0 0 0 0 0 0 -7.2701 1.5362 1.1147 H 0 0 0 0 0 0 -8.7756 3.3628 1.9898 H 0 0 0 0 0 0 -7.6487 4.4927 1.2695 H 0 0 0 0 0 0 -9.4173 5.5437 -0.0646 H 0 0 0 0 0 0 -9.8725 5.5406 1.6086 H 0 0 0 0 0 0 -10.5892 3.6499 -1.6322 H 0 0 0 0 0 0 -11.6585 2.5605 -0.7799 H 0 0 0 0 0 0 -9.4232 1.5342 -1.2012 H 0 0 0 0 0 0 -9.8453 1.5723 0.4977 H 0 0 0 0 0 0 -13.1433 4.3109 -1.1164 H 0 0 0 0 0 0 -15.3649 4.9785 -0.2984 H 0 0 0 0 0 0 -15.6902 5.6212 2.0818 H 0 0 0 0 0 0 -13.7617 5.5774 3.6507 H 0 0 0 0 0 0 -11.5341 4.8908 2.8681 H 0 0 0 0 0 0 -8.3371 2.9572 -0.0452 N 0 3 0 0 0 0 -8.1598 3.5138 -0.8683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03575285 > 46.828 > 8.7808e-05 > 1 > ZINC03575285-1360 $$$$ ZINC03575287 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.8911 14.9828 1.5536 C 0 0 0 0 0 0 10.4324 14.0029 2.4527 C 0 0 0 0 0 0 9.5329 13.0102 2.0179 C 0 0 0 0 0 0 9.0788 12.9842 0.6784 C 0 0 0 0 0 0 9.5454 13.9771 -0.2150 C 0 0 0 0 0 0 10.4464 14.9686 0.2192 C 0 0 0 0 0 0 8.2097 12.0295 0.2602 N 0 0 0 0 0 0 7.1880 12.3039 -0.7506 C 0 0 0 0 0 0 5.8426 11.6477 -0.3948 C 0 0 0 0 0 0 6.9939 9.9935 1.0042 C 0 0 0 0 0 0 8.3498 10.6261 0.6502 C 0 0 0 0 0 0 4.7037 9.5305 0.1478 C 0 0 0 0 0 0 4.7619 7.9849 0.0544 C 0 0 0 0 0 0 3.3649 7.3654 0.1569 C 0 0 0 0 0 0 2.3998 8.1046 0.3320 O 0 0 0 0 0 0 3.2715 6.0307 0.0482 N 0 0 0 0 0 0 2.0930 5.3675 0.1118 N 0 0 0 0 0 0 2.1136 4.0863 0.0068 C 0 0 0 0 0 0 0.9020 3.2437 0.0568 C 0 0 0 0 0 0 1.0717 1.8429 -0.0410 C 0 0 0 0 0 0 -0.0377 0.9757 -0.0006 C 0 0 0 0 0 0 -1.3350 1.5010 0.1383 C 0 0 0 0 0 0 -1.5182 2.8926 0.2359 C 0 0 0 0 0 0 -0.4124 3.7644 0.1959 C 0 0 0 0 0 0 -0.6448 5.0954 0.2915 F 0 0 0 0 0 0 11.5824 15.7446 1.8871 H 0 0 0 0 0 0 10.7695 14.0165 3.4794 H 0 0 0 0 0 0 9.1866 12.2864 2.7394 H 0 0 0 0 0 0 9.2366 13.9861 -1.2494 H 0 0 0 0 0 0 10.8007 15.7187 -0.4735 H 0 0 0 0 0 0 7.5455 11.9496 -1.7192 H 0 0 0 0 0 0 7.0324 13.3799 -0.8544 H 0 0 0 0 0 0 5.1475 11.7868 -1.2248 H 0 0 0 0 0 0 5.4049 12.1550 0.4676 H 0 0 0 0 0 0 6.6146 10.4308 1.9301 H 0 0 0 0 0 0 7.1436 8.9313 1.1974 H 0 0 0 0 0 0 8.8078 10.0888 -0.1821 H 0 0 0 0 0 0 9.0412 10.5045 1.4851 H 0 0 0 0 0 0 3.9921 9.8897 -0.5998 H 0 0 0 0 0 0 4.3006 9.8380 1.1156 H 0 0 0 0 0 0 5.3701 7.5623 0.8539 H 0 0 0 0 0 0 5.2001 7.6749 -0.8948 H 0 0 0 0 0 0 4.0867 5.4532 -0.0888 H 0 0 0 0 0 0 3.0670 3.5727 -0.1256 H 0 0 0 0 0 0 2.0588 1.4167 -0.1478 H 0 0 0 0 0 0 0.1054 -0.0934 -0.0758 H 0 0 0 0 0 0 -2.1893 0.8393 0.1700 H 0 0 0 0 0 0 -2.5125 3.3013 0.3421 H 0 0 0 0 0 0 6.0088 10.2026 -0.0893 N 0 3 0 0 0 0 6.4162 9.8056 -0.9231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03575287 > 56.4927 > 5.40683e-05 > 1 > ZINC03575287-1361 $$$$ ZINC03575289 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.8702 4.6145 -5.0547 C 0 0 0 0 0 0 -1.3377 5.3320 -3.9683 C 0 0 0 0 0 0 -1.2655 4.7355 -2.6944 C 0 0 0 0 0 0 -1.7239 3.4131 -2.4895 C 0 0 0 0 0 0 -2.2546 2.7013 -3.5911 C 0 0 0 0 0 0 -2.3287 3.2983 -4.8645 C 0 0 0 0 0 0 -1.6516 2.8373 -1.2628 N 0 0 0 0 0 0 -1.3984 1.4060 -1.0946 C 0 0 0 0 0 0 -0.4216 1.1316 0.0620 C 0 0 0 0 0 0 -1.0107 3.2762 1.0980 C 0 0 0 0 0 0 -2.0021 3.5633 -0.0416 C 0 0 0 0 0 0 0.0176 1.4675 2.4641 C 0 0 0 0 0 0 -0.6040 1.7909 3.8461 C 0 0 0 0 0 0 0.2754 1.2783 4.9908 C 0 0 0 0 0 0 1.3373 0.7216 4.7228 O 0 0 0 0 0 0 -0.1673 1.4673 6.2438 N 0 0 0 0 0 0 0.5193 1.0553 7.3349 N 0 0 0 0 0 0 0.0109 1.2887 8.4927 C 0 0 0 0 0 0 0.6825 0.8791 9.7363 C 0 0 0 0 0 0 0.0728 1.1643 10.9787 C 0 0 0 0 0 0 0.6959 0.7822 12.1837 C 0 0 0 0 0 0 1.9338 0.1118 12.1546 C 0 0 0 0 0 0 2.5480 -0.1762 10.9221 C 0 0 0 0 0 0 1.9264 0.2051 9.7185 C 0 0 0 0 0 0 3.7373 -0.8204 10.8938 F 0 0 0 0 0 0 -1.9265 5.0726 -6.0327 H 0 0 0 0 0 0 -0.9804 6.3414 -4.1149 H 0 0 0 0 0 0 -0.8331 5.3082 -1.8886 H 0 0 0 0 0 0 -2.6298 1.6955 -3.4767 H 0 0 0 0 0 0 -2.7414 2.7471 -5.6975 H 0 0 0 0 0 0 -0.9801 0.9820 -2.0100 H 0 0 0 0 0 0 -2.3490 0.8968 -0.9257 H 0 0 0 0 0 0 -0.3486 0.0539 0.2188 H 0 0 0 0 0 0 0.5776 1.4755 -0.2138 H 0 0 0 0 0 0 -0.0411 3.7196 0.8621 H 0 0 0 0 0 0 -1.3678 3.7664 2.0035 H 0 0 0 0 0 0 -2.0636 4.6388 -0.2130 H 0 0 0 0 0 0 -3.0089 3.2618 0.2530 H 0 0 0 0 0 0 0.2263 0.3955 2.4277 H 0 0 0 0 0 0 0.9852 1.9637 2.3569 H 0 0 0 0 0 0 -0.7300 2.8649 3.9820 H 0 0 0 0 0 0 -1.5866 1.3277 3.9416 H 0 0 0 0 0 0 -1.0428 1.9318 6.4318 H 0 0 0 0 0 0 -0.9467 1.8048 8.5802 H 0 0 0 0 0 0 -0.8773 1.6782 11.0196 H 0 0 0 0 0 0 0.2263 1.0023 13.1319 H 0 0 0 0 0 0 2.4170 -0.1839 13.0748 H 0 0 0 0 0 0 2.4180 -0.0272 8.7846 H 0 0 0 0 0 0 -0.8546 1.8130 1.3101 N 0 3 0 0 0 0 -1.7777 1.4500 1.4973 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03575289 > 46.97 > 7.61192e-05 > 1 > ZINC03575289-1362 $$$$ ZINC03575291 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.9289 2.0142 11.4383 C 0 0 0 0 0 0 0.3377 1.3020 11.0626 C 0 0 0 0 0 0 1.2473 0.7778 12.0329 C 0 0 0 0 0 0 2.3399 0.1659 11.4802 C 0 0 0 0 0 0 2.2878 0.2133 9.7434 S 0 0 0 0 0 0 0.7640 1.0743 9.7717 C 0 0 0 0 0 0 0.1213 1.4504 8.5325 C 0 0 0 0 0 0 0.6147 1.1844 7.3754 N 0 0 0 0 0 0 -0.0774 1.5861 6.2844 N 0 0 0 0 0 0 0.3466 1.3660 5.0305 C 0 0 0 0 0 0 1.3958 0.7879 4.7581 O 0 0 0 0 0 0 -0.5400 1.8704 3.8879 C 0 0 0 0 0 0 0.0556 1.5058 2.5048 C 0 0 0 0 0 0 -0.4255 1.1258 0.1175 C 0 0 0 0 0 0 -1.4142 1.3934 -1.0306 C 0 0 0 0 0 0 -1.6431 2.8251 -1.2267 N 0 0 0 0 0 0 -1.9618 3.5842 -0.0169 C 0 0 0 0 0 0 -0.9590 3.3032 1.1143 C 0 0 0 0 0 0 -1.7224 3.3754 -2.4647 C 0 0 0 0 0 0 -2.2823 2.6501 -3.5427 C 0 0 0 0 0 0 -2.3636 3.2206 -4.8278 C 0 0 0 0 0 0 -1.8832 4.5233 -5.0534 C 0 0 0 0 0 0 -1.3216 5.2540 -3.9907 C 0 0 0 0 0 0 -1.2422 4.6841 -2.7051 C 0 0 0 0 0 0 -1.8050 1.5001 11.0428 H 0 0 0 0 0 0 -1.0493 2.0716 12.5206 H 0 0 0 0 0 0 -0.9367 3.0359 11.0582 H 0 0 0 0 0 0 1.0720 0.8660 13.0961 H 0 0 0 0 0 0 3.1714 -0.3091 11.9823 H 0 0 0 0 0 0 -0.8254 1.9839 8.6248 H 0 0 0 0 0 0 -0.9424 2.0680 6.4753 H 0 0 0 0 0 0 -0.6441 2.9492 4.0025 H 0 0 0 0 0 0 -1.5294 1.4277 4.0075 H 0 0 0 0 0 0 0.2441 0.4295 2.4890 H 0 0 0 0 0 0 1.0302 1.9816 2.3730 H 0 0 0 0 0 0 -0.3704 0.0505 0.2971 H 0 0 0 0 0 0 0.5757 1.4445 -0.1802 H 0 0 0 0 0 0 -1.0175 0.9415 -1.9423 H 0 0 0 0 0 0 -2.3714 0.9061 -0.8366 H 0 0 0 0 0 0 -2.0057 4.6566 -0.2110 H 0 0 0 0 0 0 -2.9695 3.3083 0.2989 H 0 0 0 0 0 0 0.0151 3.7229 0.8547 H 0 0 0 0 0 0 -1.2934 3.8197 2.0139 H 0 0 0 0 0 0 -2.6746 1.6544 -3.4009 H 0 0 0 0 0 0 -2.7986 2.6594 -5.6426 H 0 0 0 0 0 0 -1.9451 4.9610 -6.0403 H 0 0 0 0 0 0 -0.9475 6.2529 -4.1645 H 0 0 0 0 0 0 -0.7874 5.2657 -1.9182 H 0 0 0 0 0 0 -0.8271 1.8423 1.3563 N 0 3 0 0 0 0 -1.7538 1.5010 1.5653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03575291 > 46.8467 > 7.23826e-05 > 1 > ZINC03575291-1363 $$$$ ZINC03575300 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.2113 4.3112 -0.1584 C 0 0 0 0 0 0 -1.0310 3.3535 -0.0636 C 0 0 0 0 0 0 0.2419 3.9229 0.1653 C 0 0 0 0 0 0 1.3883 3.1162 0.2658 C 0 0 0 0 0 0 1.2735 1.7231 0.1376 C 0 0 0 0 0 0 0.0125 1.1428 -0.0903 C 0 0 0 0 0 0 -1.1551 1.9356 -0.1945 C 0 0 0 0 0 0 -2.4160 1.1938 -0.4349 C 0 0 0 0 0 0 -3.5735 1.7424 -0.5428 N 0 0 0 0 0 0 -4.6403 0.9402 -0.7623 N 0 0 0 0 0 0 -5.8903 1.4103 -0.8938 C 0 0 0 0 0 0 -6.1784 2.6033 -0.8305 O 0 0 0 0 0 0 -7.0047 0.3878 -1.1354 C 0 0 0 0 0 0 -8.3932 1.0694 -1.2211 C 0 0 0 0 0 0 -9.6045 -0.6008 -2.6131 C 0 0 0 0 0 0 -10.7372 -1.6405 -2.6038 C 0 0 0 0 0 0 -12.0132 -1.0504 -2.1975 N 0 0 0 0 0 0 -11.9778 -0.2573 -0.9685 C 0 0 0 0 0 0 -10.8275 0.7644 -0.9820 C 0 0 0 0 0 0 -13.1797 -1.3574 -2.8194 C 0 0 0 0 0 0 -14.3592 -1.5827 -2.0712 C 0 0 0 0 0 0 -15.5701 -1.9002 -2.7165 C 0 0 0 0 0 0 -15.6190 -1.9939 -4.1191 C 0 0 0 0 0 0 -14.4540 -1.7694 -4.8748 C 0 0 0 0 0 0 -13.2426 -1.4538 -4.2293 C 0 0 0 0 0 0 -2.6975 4.2295 -1.1309 H 0 0 0 0 0 0 -2.9445 4.0982 0.6199 H 0 0 0 0 0 0 -1.8997 5.3488 -0.0367 H 0 0 0 0 0 0 0.3501 4.9935 0.2663 H 0 0 0 0 0 0 2.3547 3.5676 0.4410 H 0 0 0 0 0 0 2.1532 1.1001 0.2142 H 0 0 0 0 0 0 -0.0437 0.0679 -0.1844 H 0 0 0 0 0 0 -2.3342 0.1092 -0.5226 H 0 0 0 0 0 0 -4.4346 -0.0454 -0.8228 H 0 0 0 0 0 0 -6.7683 -0.1463 -2.0555 H 0 0 0 0 0 0 -6.9828 -0.3346 -0.3187 H 0 0 0 0 0 0 -8.5276 1.6803 -0.3250 H 0 0 0 0 0 0 -8.4244 1.7643 -2.0637 H 0 0 0 0 0 0 -9.7699 0.1158 -3.4203 H 0 0 0 0 0 0 -8.6656 -1.1091 -2.8324 H 0 0 0 0 0 0 -10.5006 -2.4459 -1.9062 H 0 0 0 0 0 0 -10.8049 -2.1189 -3.5817 H 0 0 0 0 0 0 -11.8845 -0.9320 -0.1156 H 0 0 0 0 0 0 -12.9185 0.2810 -0.8340 H 0 0 0 0 0 0 -10.7740 1.2538 -0.0078 H 0 0 0 0 0 0 -11.0418 1.5467 -1.7133 H 0 0 0 0 0 0 -14.3533 -1.5345 -0.9928 H 0 0 0 0 0 0 -16.4636 -2.0761 -2.1344 H 0 0 0 0 0 0 -16.5490 -2.2371 -4.6145 H 0 0 0 0 0 0 -14.4921 -1.8360 -5.9528 H 0 0 0 0 0 0 -12.3735 -1.2686 -4.8413 H 0 0 0 0 0 0 -9.5313 0.1166 -1.3129 N 0 3 0 0 0 0 -9.4047 -0.5893 -0.6026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03575300 > 55.7467 > 6.15825e-05 > 1 > ZINC03575300-1364 $$$$ ZINC03575313 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6183 3.8998 0.1415 C 0 0 0 0 0 0 -1.3505 3.0793 0.0160 C 0 0 0 0 0 0 -1.4291 1.6814 -0.1435 C 0 0 0 0 0 0 -0.2523 0.9188 -0.2632 C 0 0 0 0 0 0 1.0057 1.5507 -0.2252 C 0 0 0 0 0 0 1.0972 2.9534 -0.0678 C 0 0 0 0 0 0 -0.0894 3.7106 0.0515 C 0 0 0 0 0 0 2.3969 3.6426 -0.0259 C 0 0 0 0 0 0 3.5121 3.0101 -0.1279 N 0 0 0 0 0 0 4.6552 3.7325 -0.0779 N 0 0 0 0 0 0 5.8737 3.1792 -0.1774 C 0 0 0 0 0 0 6.0640 1.9743 -0.3249 O 0 0 0 0 0 0 7.0814 4.1179 -0.1001 C 0 0 0 0 0 0 8.4157 3.3353 -0.1850 C 0 0 0 0 0 0 9.8997 5.1166 -1.0901 C 0 0 0 0 0 0 11.0988 6.0217 -0.7629 C 0 0 0 0 0 0 12.2722 5.2451 -0.3612 N 0 0 0 0 0 0 12.0376 4.2387 0.6746 C 0 0 0 0 0 0 10.8229 3.3538 0.3452 C 0 0 0 0 0 0 13.5218 5.5518 -0.7929 C 0 0 0 0 0 0 14.6219 5.5155 0.0959 C 0 0 0 0 0 0 15.9189 5.8325 -0.3522 C 0 0 0 0 0 0 16.1342 6.1874 -1.6962 C 0 0 0 0 0 0 15.0493 6.2244 -2.5908 C 0 0 0 0 0 0 13.7519 5.9092 -2.1421 C 0 0 0 0 0 0 -2.9615 4.2166 -0.8438 H 0 0 0 0 0 0 -3.4136 3.3185 0.6096 H 0 0 0 0 0 0 -2.4519 4.7889 0.7504 H 0 0 0 0 0 0 -2.3905 1.1877 -0.1755 H 0 0 0 0 0 0 -0.3144 -0.1531 -0.3850 H 0 0 0 0 0 0 1.8986 0.9485 -0.3190 H 0 0 0 0 0 0 -0.0386 4.7833 0.1706 H 0 0 0 0 0 0 2.3884 4.7269 0.0965 H 0 0 0 0 0 0 4.5326 4.7269 0.0392 H 0 0 0 0 0 0 6.9922 4.8379 -0.9133 H 0 0 0 0 0 0 7.0205 4.6698 0.8386 H 0 0 0 0 0 0 8.4010 2.5546 0.5795 H 0 0 0 0 0 0 8.4908 2.8143 -1.1425 H 0 0 0 0 0 0 10.1018 4.5549 -2.0045 H 0 0 0 0 0 0 9.0328 5.7451 -1.2932 H 0 0 0 0 0 0 10.8453 6.6978 0.0556 H 0 0 0 0 0 0 11.3132 6.6695 -1.6139 H 0 0 0 0 0 0 11.8986 4.7436 1.6323 H 0 0 0 0 0 0 12.9137 3.5967 0.7890 H 0 0 0 0 0 0 10.6221 2.6946 1.1917 H 0 0 0 0 0 0 11.0597 2.7088 -0.5037 H 0 0 0 0 0 0 14.4896 5.2628 1.1371 H 0 0 0 0 0 0 16.7510 5.8072 0.3370 H 0 0 0 0 0 0 17.1302 6.4302 -2.0404 H 0 0 0 0 0 0 15.2148 6.4918 -3.6248 H 0 0 0 0 0 0 12.9467 5.9288 -2.8601 H 0 0 0 0 0 0 9.6252 4.1743 0.0267 N 0 3 0 0 0 0 9.4717 4.7402 0.8484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03575313 > 50.8782 > 6.41859e-05 > 1 > ZINC03575313-1365 $$$$ ZINC03575325 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.3848 -1.3681 -0.6947 C 0 0 0 0 0 0 2.3342 -0.3246 -0.3743 C 0 0 0 0 0 0 1.0362 -0.7152 -0.0038 C 0 0 0 0 0 0 0.0667 0.2604 0.2892 C 0 0 0 0 0 0 0.3661 1.6413 0.2192 C 0 0 0 0 0 0 1.6862 2.0342 -0.1607 C 0 0 0 0 0 0 2.6509 1.0440 -0.4523 C 0 0 0 0 0 0 2.1282 3.4871 -0.2751 C 0 0 0 0 0 0 -0.7494 2.5582 0.5548 C 0 0 0 0 0 0 -0.6609 3.8406 0.5609 N 0 0 0 0 0 0 -1.7633 4.5529 0.8879 N 0 0 0 0 0 0 -1.7807 5.8942 0.9213 C 0 0 0 0 0 0 -0.8058 6.5940 0.6568 O 0 0 0 0 0 0 -3.0977 6.5709 1.3130 C 0 0 0 0 0 0 -2.9545 8.1128 1.3540 C 0 0 0 0 0 0 -5.3174 8.7729 0.9349 C 0 0 0 0 0 0 -6.5556 9.4307 1.5658 C 0 0 0 0 0 0 -6.2642 10.7778 2.0575 N 0 0 0 0 0 0 -5.0794 10.8957 2.9078 C 0 0 0 0 0 0 -3.8531 10.2155 2.2747 C 0 0 0 0 0 0 -7.1253 11.8117 1.8804 C 0 0 0 0 0 0 -7.3783 12.7282 2.9281 C 0 0 0 0 0 0 -8.2710 13.8019 2.7440 C 0 0 0 0 0 0 -8.9208 13.9756 1.5086 C 0 0 0 0 0 0 -8.6757 13.0730 0.4579 C 0 0 0 0 0 0 -7.7845 11.9982 0.6427 C 0 0 0 0 0 0 3.4171 -1.5527 -1.7688 H 0 0 0 0 0 0 4.3725 -1.0355 -0.3738 H 0 0 0 0 0 0 3.1693 -2.3109 -0.1910 H 0 0 0 0 0 0 0.7788 -1.7632 0.0566 H 0 0 0 0 0 0 -0.9212 -0.0734 0.5717 H 0 0 0 0 0 0 3.6509 1.3349 -0.7418 H 0 0 0 0 0 0 2.0331 3.9958 0.6845 H 0 0 0 0 0 0 3.1702 3.5686 -0.5848 H 0 0 0 0 0 0 1.5268 4.0162 -1.0147 H 0 0 0 0 0 0 -1.7021 2.0924 0.8120 H 0 0 0 0 0 0 -2.5818 4.0056 1.1068 H 0 0 0 0 0 0 -3.8541 6.2624 0.5916 H 0 0 0 0 0 0 -3.3963 6.1882 2.2895 H 0 0 0 0 0 0 -2.1102 8.3585 2.0028 H 0 0 0 0 0 0 -2.6930 8.4970 0.3652 H 0 0 0 0 0 0 -5.0631 9.2847 0.0044 H 0 0 0 0 0 0 -5.5647 7.7450 0.6700 H 0 0 0 0 0 0 -6.9090 8.8332 2.4080 H 0 0 0 0 0 0 -7.3777 9.4299 0.8489 H 0 0 0 0 0 0 -5.3007 10.4604 3.8840 H 0 0 0 0 0 0 -4.8399 11.9462 3.0860 H 0 0 0 0 0 0 -3.0273 10.2338 2.9882 H 0 0 0 0 0 0 -3.5264 10.7878 1.4038 H 0 0 0 0 0 0 -6.9088 12.6151 3.8936 H 0 0 0 0 0 0 -8.4612 14.4925 3.5533 H 0 0 0 0 0 0 -9.6058 14.8004 1.3672 H 0 0 0 0 0 0 -9.1707 13.2090 -0.4931 H 0 0 0 0 0 0 -7.6054 11.3370 -0.1909 H 0 0 0 0 0 0 -4.1589 8.8196 1.8656 N 0 3 0 0 0 0 -4.4536 8.3587 2.7138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03575325 > 53.4495 > 9.55389e-05 > 1 > ZINC03575325-1366 $$$$ ZINC03582664 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.0428 -0.6860 0.1735 C 0 0 0 0 0 0 0.0610 0.1437 -0.1675 O 0 0 0 0 0 0 -0.1309 1.5123 -0.1738 C 0 0 0 0 0 0 -1.3692 2.1369 0.1331 C 0 0 0 0 0 0 -1.5056 3.5425 0.1099 C 0 0 0 0 0 0 -2.5647 4.5115 0.3538 C 0 0 0 0 0 0 -3.9298 4.4807 0.7226 C 0 0 0 0 0 0 -4.6649 5.6773 0.8697 C 0 0 0 0 0 0 -4.0513 6.9292 0.6514 C 0 0 0 0 0 0 -2.6937 6.9926 0.2832 C 0 0 0 0 0 0 -1.9780 5.7927 0.1415 C 0 0 0 0 0 0 -0.6513 5.6478 -0.2095 O 0 0 0 0 0 0 -0.3528 4.3012 -0.2326 C 0 0 0 0 0 0 0.8831 3.7145 -0.5404 C 0 0 0 0 0 0 0.9935 2.3038 -0.5106 C 0 0 0 0 0 0 2.1823 1.5802 -0.7999 N 0 0 0 0 0 0 3.3966 2.0223 -1.1584 C 0 0 0 0 0 0 3.7180 3.2009 -1.3018 O 0 0 0 0 0 0 4.4775 0.9765 -1.4078 C 0 0 0 0 0 0 5.8018 1.6007 -3.4188 C 0 0 0 0 0 0 6.9334 2.5134 -3.9231 C 0 0 0 0 0 0 8.2619 2.1862 -3.2262 C 0 0 0 0 0 0 8.0913 2.2484 -1.7014 C 0 0 0 0 0 0 6.9382 1.3440 -1.2301 C 0 0 0 0 0 0 -0.7346 -1.7309 0.1376 H 0 0 0 0 0 0 -1.3979 -0.4836 1.1851 H 0 0 0 0 0 0 -1.8676 -0.5633 -0.5301 H 0 0 0 0 0 0 -2.2443 1.5622 0.3932 H 0 0 0 0 0 0 -4.4155 3.5315 0.8938 H 0 0 0 0 0 0 -5.7074 5.6349 1.1522 H 0 0 0 0 0 0 -4.6226 7.8393 0.7667 H 0 0 0 0 0 0 -2.2100 7.9431 0.1128 H 0 0 0 0 0 0 1.7053 4.3662 -0.7881 H 0 0 0 0 0 0 2.0428 0.5821 -0.7099 H 0 0 0 0 0 0 4.6937 0.4859 -0.4573 H 0 0 0 0 0 0 4.1197 0.2082 -2.0955 H 0 0 0 0 0 0 5.9915 0.5691 -3.7216 H 0 0 0 0 0 0 4.8619 1.9003 -3.8865 H 0 0 0 0 0 0 6.6737 3.5597 -3.7503 H 0 0 0 0 0 0 7.0456 2.4061 -5.0037 H 0 0 0 0 0 0 9.0370 2.8852 -3.5469 H 0 0 0 0 0 0 8.6058 1.1937 -3.5239 H 0 0 0 0 0 0 7.9059 3.2797 -1.3944 H 0 0 0 0 0 0 9.0214 1.9523 -1.2126 H 0 0 0 0 0 0 6.8043 1.4684 -0.1538 H 0 0 0 0 0 0 7.1903 0.2954 -1.3994 H 0 0 0 0 0 0 5.6745 1.6744 -1.9390 N 0 3 0 0 0 0 5.4411 2.6439 -1.7240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03582664 > 15.0143 > 9.99217e-05 > 1 > ZINC03582664-1367 $$$$ ZINC03582741 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.6443 -1.6437 1.6392 C 0 0 0 0 0 0 7.7240 -1.1560 2.5846 C 0 0 0 0 0 0 6.4123 -0.8279 2.1902 C 0 0 0 0 0 0 6.0033 -0.9817 0.8448 C 0 0 0 0 0 0 6.9390 -1.4714 -0.0965 C 0 0 0 0 0 0 8.2501 -1.8014 0.2981 C 0 0 0 0 0 0 4.7403 -0.6617 0.4652 N 0 0 0 0 0 0 4.4388 -0.1196 -0.8608 C 0 0 0 0 0 0 3.4216 1.0330 -0.7870 C 0 0 0 0 0 0 2.5734 0.1497 1.3593 C 0 0 0 0 0 0 3.5712 -1.0153 1.2727 C 0 0 0 0 0 0 1.1284 1.6350 -0.0146 C 0 0 0 0 0 0 -0.1691 0.8976 -0.3228 C 0 0 0 0 0 0 -0.0840 -0.2937 -0.6196 O 0 0 0 0 0 0 -1.3046 1.6046 -0.2327 N 0 0 0 0 0 0 -2.6595 1.2181 -0.4578 C 0 0 0 0 0 0 -2.9876 0.0824 -1.2404 C 0 0 0 0 0 0 -4.3283 -0.2536 -1.4954 C 0 0 0 0 0 0 -5.3622 0.5491 -0.9891 C 0 0 0 0 0 0 -5.0542 1.6840 -0.2183 C 0 0 0 0 0 0 -3.7108 2.0285 0.0744 C 0 0 0 0 0 0 -3.4331 3.2604 0.9100 C 0 0 0 0 0 0 -2.3766 3.8876 0.7876 O 0 0 0 0 0 0 -4.3561 3.5609 1.8332 N 0 0 0 0 0 0 -4.2894 4.6548 2.7476 C 0 0 0 0 0 0 -4.8535 4.4507 4.1380 C 0 0 0 0 0 0 -5.5904 5.3154 3.1521 C 0 0 0 0 0 0 9.6509 -1.8976 1.9421 H 0 0 0 0 0 0 8.0273 -1.0315 3.6144 H 0 0 0 0 0 0 5.7382 -0.4401 2.9382 H 0 0 0 0 0 0 6.6646 -1.6215 -1.1298 H 0 0 0 0 0 0 8.9544 -2.1811 -0.4283 H 0 0 0 0 0 0 4.0594 -0.9256 -1.4919 H 0 0 0 0 0 0 5.3470 0.2483 -1.3424 H 0 0 0 0 0 0 3.1289 1.3206 -1.7982 H 0 0 0 0 0 0 3.8883 1.9074 -0.3295 H 0 0 0 0 0 0 3.0027 0.9617 1.9491 H 0 0 0 0 0 0 1.6727 -0.1816 1.8793 H 0 0 0 0 0 0 3.0915 -1.8826 0.8146 H 0 0 0 0 0 0 3.8515 -1.3385 2.2760 H 0 0 0 0 0 0 1.2801 2.3797 -0.7977 H 0 0 0 0 0 0 1.0542 2.1727 0.9324 H 0 0 0 0 0 0 -1.2295 2.5668 0.0919 H 0 0 0 0 0 0 -2.2277 -0.5465 -1.6783 H 0 0 0 0 0 0 -4.5635 -1.1211 -2.0960 H 0 0 0 0 0 0 -6.3927 0.2991 -1.2018 H 0 0 0 0 0 0 -5.8739 2.2937 0.1337 H 0 0 0 0 0 0 -5.1621 2.9582 1.8891 H 0 0 0 0 0 0 -3.4249 5.3146 2.6724 H 0 0 0 0 0 0 -5.2916 3.4847 4.3828 H 0 0 0 0 0 0 -4.3508 4.9522 4.9634 H 0 0 0 0 0 0 -5.5759 6.3909 3.3210 H 0 0 0 0 0 0 -6.5191 4.9263 2.7385 H 0 0 0 0 0 0 2.2296 0.6425 0.0032 N 0 3 0 0 0 0 1.8026 -0.1516 -0.4693 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 54 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 54 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03582741 > 38.6454 > 7.63878e-05 > 1 > ZINC03582741-1368 $$$$ ZINC03582984 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.9598 -7.7450 10.7214 C 0 0 0 0 0 0 5.8918 -8.0559 9.8583 C 0 0 0 0 0 0 5.9933 -7.7769 8.4816 C 0 0 0 0 0 0 7.1643 -7.1829 7.9636 C 0 0 0 0 0 0 8.2346 -6.8776 8.8311 C 0 0 0 0 0 0 8.1315 -7.1575 10.2074 C 0 0 0 0 0 0 7.2735 -6.8692 6.4829 C 0 0 0 0 0 0 7.1250 -5.3634 6.1780 C 0 0 0 0 0 0 7.2760 -5.0744 4.6734 C 0 0 0 0 0 0 7.1224 -3.5739 4.3682 C 0 0 0 0 0 0 5.6491 -3.2886 6.3360 C 0 0 0 0 0 0 5.7851 -4.7823 6.6762 C 0 0 0 0 0 0 5.5271 -1.6661 4.4454 C 0 0 0 0 0 0 4.5931 -1.7442 3.2424 C 0 0 0 0 0 0 4.1708 -2.8591 2.9394 O 0 0 0 0 0 0 4.2861 -0.5964 2.6144 N 0 0 0 0 0 0 3.4562 -0.4037 1.4738 C 0 0 0 0 0 0 2.9708 0.9121 1.2458 C 0 0 0 0 0 0 2.1551 1.2059 0.1296 C 0 0 0 0 0 0 1.8473 0.1586 -0.7504 C 0 0 0 0 0 0 2.3213 -1.1189 -0.5461 C 0 0 0 0 0 0 3.1327 -1.4393 0.5537 C 0 0 0 0 0 0 1.8853 -1.9301 -1.5427 O 0 0 0 0 0 0 1.1086 -1.1184 -2.3877 C 0 0 0 0 0 0 1.0966 0.1912 -1.8792 O 0 0 0 0 0 0 6.8838 -7.9658 11.7769 H 0 0 0 0 0 0 4.9972 -8.5158 10.2537 H 0 0 0 0 0 0 5.1682 -8.0271 7.8305 H 0 0 0 0 0 0 9.1424 -6.4343 8.4478 H 0 0 0 0 0 0 8.9540 -6.9291 10.8705 H 0 0 0 0 0 0 6.5240 -7.4456 5.9379 H 0 0 0 0 0 0 8.2412 -7.2316 6.1313 H 0 0 0 0 0 0 7.9316 -4.8471 6.7028 H 0 0 0 0 0 0 6.5366 -5.6450 4.1078 H 0 0 0 0 0 0 8.2517 -5.4192 4.3252 H 0 0 0 0 0 0 7.1822 -3.4186 3.2892 H 0 0 0 0 0 0 7.9478 -3.0159 4.8145 H 0 0 0 0 0 0 6.3849 -2.7084 6.8962 H 0 0 0 0 0 0 4.6639 -2.9403 6.6515 H 0 0 0 0 0 0 4.9539 -5.3421 6.2433 H 0 0 0 0 0 0 5.6981 -4.9066 7.7574 H 0 0 0 0 0 0 6.4358 -1.1157 4.1952 H 0 0 0 0 0 0 5.0145 -1.1081 5.2308 H 0 0 0 0 0 0 4.6439 0.2580 3.0151 H 0 0 0 0 0 0 3.2114 1.7157 1.9265 H 0 0 0 0 0 0 1.7783 2.2027 -0.0478 H 0 0 0 0 0 0 3.4863 -2.4533 0.6561 H 0 0 0 0 0 0 0.0888 -1.5034 -2.4320 H 0 0 0 0 0 0 1.5352 -1.1179 -3.3918 H 0 0 0 0 0 0 5.8282 -3.0529 4.8809 N 0 3 0 0 0 0 5.1000 -3.5705 4.3884 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 50 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03582984 > 33.5883 > 0.000126548 > 1 > ZINC03582984-1369 $$$$ ZINC03583021 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.9732 2.2535 1.8664 C 0 0 0 0 0 0 1.6437 2.5402 1.1971 C 0 0 0 0 0 0 1.5478 3.5127 0.1815 C 0 0 0 0 0 0 0.3085 3.7733 -0.4349 C 0 0 0 0 0 0 -0.8485 3.0605 -0.0518 C 0 0 0 0 0 0 -0.7466 2.0928 0.9786 C 0 0 0 0 0 0 0.4920 1.8333 1.5950 C 0 0 0 0 0 0 0.5693 0.9047 2.5767 F 0 0 0 0 0 0 -2.0678 3.3933 -0.7092 N 0 0 0 0 0 0 -3.1965 2.6686 -0.7937 C 0 0 0 0 0 0 -3.3572 1.5432 -0.3240 O 0 0 0 0 0 0 -4.3733 3.2720 -1.5532 C 0 0 0 0 0 0 -6.2240 2.0238 -2.6664 C 0 0 0 0 0 0 -7.2834 0.9303 -2.4491 C 0 0 0 0 0 0 -8.2967 1.3241 -1.3540 C 0 0 0 0 0 0 -7.5366 1.6878 -0.0656 C 0 0 0 0 0 0 -6.4778 2.7747 -0.3221 C 0 0 0 0 0 0 -9.3547 0.2298 -1.0973 C 0 0 0 0 0 0 -10.1456 -0.1268 -2.3423 C 0 0 0 0 0 0 -11.1378 0.7530 -2.8250 C 0 0 0 0 0 0 -11.8657 0.4296 -3.9864 C 0 0 0 0 0 0 -11.6061 -0.7745 -4.6685 C 0 0 0 0 0 0 -10.6206 -1.6573 -4.1872 C 0 0 0 0 0 0 -9.8920 -1.3355 -3.0257 C 0 0 0 0 0 0 2.9129 2.4729 2.9329 H 0 0 0 0 0 0 3.2337 1.2008 1.7514 H 0 0 0 0 0 0 3.7782 2.8520 1.4396 H 0 0 0 0 0 0 2.4253 4.0628 -0.1277 H 0 0 0 0 0 0 0.2670 4.5249 -1.2104 H 0 0 0 0 0 0 -1.5999 1.5344 1.3298 H 0 0 0 0 0 0 -2.0442 4.2703 -1.2083 H 0 0 0 0 0 0 -4.5956 4.2765 -1.1889 H 0 0 0 0 0 0 -4.0831 3.3628 -2.6013 H 0 0 0 0 0 0 -6.6901 2.9193 -3.0819 H 0 0 0 0 0 0 -5.4976 1.6739 -3.4022 H 0 0 0 0 0 0 -6.8001 -0.0124 -2.1858 H 0 0 0 0 0 0 -7.7998 0.7476 -3.3936 H 0 0 0 0 0 0 -8.8299 2.2146 -1.6934 H 0 0 0 0 0 0 -7.0605 0.7977 0.3507 H 0 0 0 0 0 0 -8.2392 2.0355 0.6943 H 0 0 0 0 0 0 -5.9270 2.9650 0.6011 H 0 0 0 0 0 0 -6.9645 3.7118 -0.5990 H 0 0 0 0 0 0 -8.8844 -0.6715 -0.7007 H 0 0 0 0 0 0 -10.0599 0.5590 -0.3319 H 0 0 0 0 0 0 -11.3524 1.6759 -2.3059 H 0 0 0 0 0 0 -12.6298 1.1008 -4.3521 H 0 0 0 0 0 0 -12.1696 -1.0254 -5.5562 H 0 0 0 0 0 0 -10.4299 -2.5856 -4.7070 H 0 0 0 0 0 0 -9.1434 -2.0259 -2.6645 H 0 0 0 0 0 0 -5.5354 2.3617 -1.3949 N 0 3 0 0 0 0 -5.0738 1.5176 -1.0557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03583021 > 22.5738 > 6.44258e-05 > 1 > ZINC03583021-1370 $$$$ ZINC03583291 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.3214 16.0976 -0.7266 C 0 0 0 0 0 0 -2.4191 14.8557 -0.6994 C 0 0 0 0 0 0 -2.2917 14.2799 0.7222 C 0 0 0 0 0 0 -1.4203 13.0113 0.7441 C 0 0 0 0 0 0 -2.0483 12.5047 -1.5964 C 0 0 0 0 0 0 -2.9331 13.7621 -1.6524 C 0 0 0 0 0 0 -1.2621 10.6742 -0.1089 C 0 0 0 0 0 0 -2.3390 9.6019 0.0083 C 0 0 0 0 0 0 -3.5028 9.9841 0.1210 O 0 0 0 0 0 0 -1.9359 8.3242 -0.0102 N 0 0 0 0 0 0 -2.6953 7.1289 0.1152 C 0 0 0 0 0 0 -4.1019 7.0579 -0.0346 C 0 0 0 0 0 0 -4.7658 5.8222 0.0979 C 0 0 0 0 0 0 -4.0362 4.6500 0.3724 C 0 0 0 0 0 0 -2.6374 4.7108 0.5137 C 0 0 0 0 0 0 -1.9715 5.9444 0.3864 C 0 0 0 0 0 0 -0.2115 6.0040 0.5739 S 0 0 0 0 0 0 0.0283 6.3806 2.2918 C 0 0 0 0 0 0 1.3480 6.5595 2.7526 C 0 0 0 0 0 0 1.5952 6.8737 4.1031 C 0 0 0 0 0 0 0.5202 7.0104 5.0017 C 0 0 0 0 0 0 -0.8006 6.8296 4.5485 C 0 0 0 0 0 0 -1.0493 6.5153 3.1978 C 0 0 0 0 0 0 -2.9371 16.8817 -0.0724 H 0 0 0 0 0 0 -3.3846 16.5200 -1.7307 H 0 0 0 0 0 0 -4.3377 15.8688 -0.4026 H 0 0 0 0 0 0 -1.4275 15.1668 -1.0352 H 0 0 0 0 0 0 -3.2823 14.0550 1.1225 H 0 0 0 0 0 0 -1.8621 15.0298 1.3894 H 0 0 0 0 0 0 -1.4092 12.6037 1.7567 H 0 0 0 0 0 0 -0.3880 13.2604 0.4910 H 0 0 0 0 0 0 -1.0547 12.7299 -1.9885 H 0 0 0 0 0 0 -2.4759 11.7343 -2.2411 H 0 0 0 0 0 0 -3.9631 13.5010 -1.4007 H 0 0 0 0 0 0 -2.9618 14.1435 -2.6750 H 0 0 0 0 0 0 -0.6334 10.6145 0.7813 H 0 0 0 0 0 0 -0.6208 10.4836 -0.9713 H 0 0 0 0 0 0 -0.9407 8.1406 -0.0450 H 0 0 0 0 0 0 -4.6979 7.9292 -0.2583 H 0 0 0 0 0 0 -5.8397 5.7718 -0.0167 H 0 0 0 0 0 0 -4.5484 3.7029 0.4701 H 0 0 0 0 0 0 -2.0760 3.8108 0.7208 H 0 0 0 0 0 0 2.1781 6.4460 2.0701 H 0 0 0 0 0 0 2.6104 6.9994 4.4520 H 0 0 0 0 0 0 0.7096 7.2412 6.0409 H 0 0 0 0 0 0 -1.6246 6.9210 5.2420 H 0 0 0 0 0 0 -2.0736 6.3719 2.8907 H 0 0 0 0 0 0 -1.9359 11.9924 -0.2058 N 0 3 0 0 0 0 -2.8827 11.7468 0.0832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 48 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03583291 > 12.5915 > 8.11941e-05 > 1 > ZINC03583291-1371 $$$$ ZINC03583703 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.3843 4.4827 4.2755 C 0 0 0 0 0 0 -1.1205 3.5926 3.0438 C 0 0 1 0 0 0 -0.0413 3.5561 2.8857 H 0 0 0 0 0 0 -1.5860 2.1494 3.3381 C 0 0 0 0 0 0 -1.3474 1.2165 2.1427 C 0 0 0 0 0 0 -2.0099 1.7858 0.8824 C 0 0 0 0 0 0 -1.5294 3.2217 0.6175 C 0 0 0 0 0 0 -1.6388 5.5578 1.4989 C 0 0 0 0 0 0 -0.2022 6.0484 1.2762 C 0 0 0 0 0 0 0.7087 5.2296 1.2123 O 0 0 0 0 0 0 -0.0442 7.3740 1.1519 N 0 0 0 0 0 0 1.1336 8.1292 0.9007 C 0 0 0 0 0 0 2.4489 7.6450 1.1035 C 0 0 0 0 0 0 3.5566 8.4738 0.8372 C 0 0 0 0 0 0 3.3639 9.7899 0.3759 C 0 0 0 0 0 0 2.0597 10.2818 0.1820 C 0 0 0 0 0 0 0.9509 9.4549 0.4433 C 0 0 0 0 0 0 -0.6834 10.0879 0.1886 S 0 0 0 0 0 0 -1.0850 9.5949 -1.4686 C 0 0 0 0 0 0 -0.1756 8.8938 -2.2943 C 0 0 0 0 0 0 -0.5537 8.5144 -3.5974 C 0 0 0 0 0 0 -1.8368 8.8316 -4.0828 C 0 0 0 0 0 0 -2.7431 9.5321 -3.2646 C 0 0 0 0 0 0 -2.3665 9.9119 -1.9617 C 0 0 0 0 0 0 -2.4498 4.6205 4.4638 H 0 0 0 0 0 0 -0.9544 4.0344 5.1730 H 0 0 0 0 0 0 -0.9227 5.4663 4.1820 H 0 0 0 0 0 0 -2.6444 2.1379 3.6051 H 0 0 0 0 0 0 -1.0546 1.7565 4.2074 H 0 0 0 0 0 0 -1.7378 0.2199 2.3576 H 0 0 0 0 0 0 -0.2752 1.0934 1.9762 H 0 0 0 0 0 0 -1.7760 1.1516 0.0251 H 0 0 0 0 0 0 -3.0959 1.7615 0.9885 H 0 0 0 0 0 0 -0.4667 3.2025 0.3711 H 0 0 0 0 0 0 -2.0437 3.6138 -0.2614 H 0 0 0 0 0 0 -2.2158 5.7965 0.6042 H 0 0 0 0 0 0 -2.0913 6.1448 2.2986 H 0 0 0 0 0 0 -0.8750 7.9517 1.1459 H 0 0 0 0 0 0 2.6393 6.6475 1.4689 H 0 0 0 0 0 0 4.5593 8.1002 0.9922 H 0 0 0 0 0 0 4.2161 10.4244 0.1755 H 0 0 0 0 0 0 1.9107 11.2934 -0.1679 H 0 0 0 0 0 0 0.8200 8.6438 -1.9621 H 0 0 0 0 0 0 0.1466 7.9888 -4.2310 H 0 0 0 0 0 0 -2.1212 8.5491 -5.0871 H 0 0 0 0 0 0 -3.7238 9.7879 -3.6402 H 0 0 0 0 0 0 -3.0630 10.4584 -1.3422 H 0 0 0 0 0 0 -1.7864 4.0980 1.7975 N 0 3 2 0 0 0 -2.7721 3.9849 1.9781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03583703 > 2_S_48_4_1_3 > 48_R_2_8_7_49 > 20.9775 > 0.000135177 > 1 > 2_S_48_4_1_3 > 48_R_2_8_7_49 > 2_S_48_4_1_3 > 48_R_2_8_7_49 > ZINC03583703-1372 $$$$ ZINC03583706 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.3097 0.8169 3.6067 C 0 0 0 0 0 0 -1.0364 1.6707 3.4353 C 0 0 2 0 0 0 -0.6670 1.9206 4.4315 H 0 0 0 0 0 0 -1.3956 2.9999 2.7348 C 0 0 0 0 0 0 -0.1630 3.8919 2.5326 C 0 0 0 0 0 0 0.9305 3.1254 1.7791 C 0 0 0 0 0 0 1.2657 1.8097 2.4997 C 0 0 0 0 0 0 0.3466 -0.4428 3.0747 C 0 0 0 0 0 0 0.8090 -0.6314 4.5256 C 0 0 0 0 0 0 1.1261 0.3537 5.1836 O 0 0 0 0 0 0 0.8306 -1.8940 4.9778 N 0 0 0 0 0 0 1.1621 -2.4076 6.2628 C 0 0 0 0 0 0 1.7982 -1.6526 7.2787 C 0 0 0 0 0 0 2.0984 -2.2452 8.5192 C 0 0 0 0 0 0 1.7724 -3.5925 8.7549 C 0 0 0 0 0 0 1.1484 -4.3530 7.7490 C 0 0 0 0 0 0 0.8426 -3.7677 6.4991 C 0 0 0 0 0 0 0.0550 -4.6968 5.1931 S 0 0 0 0 0 0 -0.1426 -6.3150 5.8667 C 0 0 0 0 0 0 0.8781 -7.2723 5.7039 C 0 0 0 0 0 0 0.7225 -8.5624 6.2481 C 0 0 0 0 0 0 -0.4533 -8.8941 6.9502 C 0 0 0 0 0 0 -1.4753 -7.9367 7.1070 C 0 0 0 0 0 0 -1.3214 -6.6462 6.5634 C 0 0 0 0 0 0 -2.1426 -0.0547 4.2404 H 0 0 0 0 0 0 -2.7074 0.4739 2.6507 H 0 0 0 0 0 0 -3.0972 1.3946 4.0938 H 0 0 0 0 0 0 -1.8681 2.8059 1.7701 H 0 0 0 0 0 0 -2.1354 3.5442 3.3255 H 0 0 0 0 0 0 0.2164 4.2261 3.5005 H 0 0 0 0 0 0 -0.4366 4.7959 1.9850 H 0 0 0 0 0 0 1.8264 3.7444 1.7004 H 0 0 0 0 0 0 0.6093 2.9274 0.7549 H 0 0 0 0 0 0 1.7197 2.0385 3.4648 H 0 0 0 0 0 0 2.0187 1.2693 1.9240 H 0 0 0 0 0 0 -0.5304 -1.0667 2.8995 H 0 0 0 0 0 0 1.1222 -0.8448 2.4212 H 0 0 0 0 0 0 0.5101 -2.6246 4.3549 H 0 0 0 0 0 0 2.0760 -0.6198 7.1374 H 0 0 0 0 0 0 2.5832 -1.6650 9.2920 H 0 0 0 0 0 0 2.0046 -4.0460 9.7085 H 0 0 0 0 0 0 0.9171 -5.3843 7.9662 H 0 0 0 0 0 0 1.7804 -7.0200 5.1664 H 0 0 0 0 0 0 1.5041 -9.2987 6.1265 H 0 0 0 0 0 0 -0.5725 -9.8848 7.3666 H 0 0 0 0 0 0 -2.3776 -8.1939 7.6434 H 0 0 0 0 0 0 -2.1057 -5.9136 6.6850 H 0 0 0 0 0 0 0.0460 0.9670 2.6702 N 0 3 1 0 0 0 -0.3241 0.8790 1.7362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03583706 > 2_R_48_4_1_3 > 48_S_2_8_7_49 > 20.9903 > 9.38523e-05 > 1 > 2_R_48_4_1_3 > 48_S_2_8_7_49 > 2_R_48_4_1_3 > 48_S_2_8_7_49 > ZINC03583706-1373 $$$$ ZINC03583734 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.3628 5.6907 5.3267 C 0 0 0 0 0 0 -3.6360 4.8702 6.6039 C 0 0 1 0 0 0 -2.6827 4.4668 6.9497 H 0 0 0 0 0 0 -4.1651 5.8033 7.7155 C 0 0 0 0 0 0 -4.4564 5.0383 9.0140 C 0 0 0 0 0 0 -5.4143 3.8723 8.7416 C 0 0 0 0 0 0 -4.8618 2.9640 7.6313 C 0 0 0 0 0 0 -4.3685 2.8803 5.1814 C 0 0 0 0 0 0 -3.0273 2.1356 5.1483 C 0 0 0 0 0 0 -2.3178 2.1446 6.1481 O 0 0 0 0 0 0 -2.7238 1.5104 4.0001 N 0 0 0 0 0 0 -1.5749 0.7534 3.6421 C 0 0 0 0 0 0 -0.4803 0.4944 4.5012 C 0 0 0 0 0 0 0.5915 -0.2693 4.0174 C 0 0 0 0 0 0 0.6310 -0.7989 2.6984 C 0 0 0 0 0 0 -0.4734 -0.5270 1.8609 C 0 0 0 0 0 0 -1.5743 0.2434 2.3213 C 0 0 0 0 0 0 -2.6799 0.5411 1.5471 O 0 0 0 0 0 0 -2.7211 0.0389 0.2171 C 0 0 0 0 0 0 1.8923 -1.5186 2.5933 C 0 0 0 0 0 0 2.5770 -2.2672 1.6078 C 0 0 0 0 0 0 3.8379 -2.8403 1.8831 C 0 0 0 0 0 0 4.4406 -2.6771 3.1486 C 0 0 0 0 0 0 3.7838 -1.9372 4.1505 C 0 0 0 0 0 0 2.5306 -1.3745 3.8593 C 0 0 0 0 0 0 1.7366 -0.6225 4.7009 O 0 0 0 0 0 0 -4.2800 6.0794 4.8825 H 0 0 0 0 0 0 -2.7251 6.5479 5.5498 H 0 0 0 0 0 0 -2.8328 5.1129 4.5689 H 0 0 0 0 0 0 -3.4346 6.5884 7.9218 H 0 0 0 0 0 0 -5.0692 6.3168 7.3833 H 0 0 0 0 0 0 -3.5240 4.6620 9.4403 H 0 0 0 0 0 0 -4.8823 5.7107 9.7613 H 0 0 0 0 0 0 -5.5598 3.2942 9.6563 H 0 0 0 0 0 0 -6.3987 4.2546 8.4661 H 0 0 0 0 0 0 -5.5788 2.1656 7.4336 H 0 0 0 0 0 0 -3.9510 2.4804 7.9872 H 0 0 0 0 0 0 -4.4601 3.4819 4.2767 H 0 0 0 0 0 0 -5.1651 2.1378 5.1170 H 0 0 0 0 0 0 -3.3872 1.5613 3.2386 H 0 0 0 0 0 0 -0.4275 0.8555 5.5157 H 0 0 0 0 0 0 -0.4425 -0.9294 0.8605 H 0 0 0 0 0 0 -2.6957 -1.0517 0.2004 H 0 0 0 0 0 0 -1.8976 0.4286 -0.3831 H 0 0 0 0 0 0 -3.6502 0.3521 -0.2592 H 0 0 0 0 0 0 2.1306 -2.4024 0.6338 H 0 0 0 0 0 0 4.3468 -3.4094 1.1180 H 0 0 0 0 0 0 5.4058 -3.1197 3.3494 H 0 0 0 0 0 0 4.2320 -1.8035 5.1240 H 0 0 0 0 0 0 -4.6007 3.7415 6.3846 N 0 3 2 0 0 0 -5.4789 4.1981 6.1918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 50 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 50 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03583734 > 2_S_50_4_1_3 > 50_R_2_8_7_51 > 23.3733 > 4.39996e-05 > 1 > 2_S_50_4_1_3 > 50_R_2_8_7_51 > 2_S_50_4_1_3 > 50_R_2_8_7_51 > ZINC03583734-1374 $$$$ ZINC03583736 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.4332 1.0372 3.5469 C 0 0 0 0 0 0 -1.1332 1.8308 3.3032 C 0 0 2 0 0 0 -0.7127 2.0865 4.2773 H 0 0 0 0 0 0 -1.4640 3.1592 2.5876 C 0 0 0 0 0 0 -0.2036 3.9926 2.3172 C 0 0 0 0 0 0 0.8257 3.1642 1.5391 C 0 0 0 0 0 0 1.1325 1.8497 2.2745 C 0 0 0 0 0 0 0.1402 -0.3504 2.9283 C 0 0 0 0 0 0 0.6752 -0.5337 4.3548 C 0 0 0 0 0 0 1.0185 0.4556 4.9925 O 0 0 0 0 0 0 0.7334 -1.7952 4.8093 N 0 0 0 0 0 0 1.1618 -2.2996 6.0676 C 0 0 0 0 0 0 1.6528 -1.5039 7.1302 C 0 0 0 0 0 0 2.0419 -2.1337 8.3210 C 0 0 0 0 0 0 1.9668 -3.5406 8.5126 C 0 0 0 0 0 0 1.4741 -4.3125 7.4372 C 0 0 0 0 0 0 1.0717 -3.7045 6.2182 C 0 0 0 0 0 0 0.5822 -4.4087 5.1343 O 0 0 0 0 0 0 0.4851 -5.8234 5.2432 C 0 0 0 0 0 0 2.4566 -3.7879 9.8612 C 0 0 0 0 0 0 2.6588 -4.9096 10.6988 C 0 0 0 0 0 0 3.1747 -4.7524 12.0038 C 0 0 0 0 0 0 3.4992 -3.4714 12.4988 C 0 0 0 0 0 0 3.3092 -2.3353 11.6890 C 0 0 0 0 0 0 2.7952 -2.5102 10.3939 C 0 0 0 0 0 0 2.5401 -1.5298 9.4569 O 0 0 0 0 0 0 -2.2762 0.1742 4.1948 H 0 0 0 0 0 0 -2.8849 0.6902 2.6167 H 0 0 0 0 0 0 -3.1743 1.6594 4.0518 H 0 0 0 0 0 0 -1.9830 2.9660 1.6469 H 0 0 0 0 0 0 -2.1555 3.7472 3.1947 H 0 0 0 0 0 0 0.2279 4.3301 3.2620 H 0 0 0 0 0 0 -0.4603 4.8962 1.7607 H 0 0 0 0 0 0 1.7435 3.7420 1.4129 H 0 0 0 0 0 0 0.4565 2.9601 0.5325 H 0 0 0 0 0 0 1.6337 2.0773 3.2164 H 0 0 0 0 0 0 1.8382 1.2655 1.6819 H 0 0 0 0 0 0 -0.7726 -0.9360 2.8163 H 0 0 0 0 0 0 0.8585 -0.7999 2.2412 H 0 0 0 0 0 0 0.4311 -2.5390 4.1944 H 0 0 0 0 0 0 1.7446 -0.4313 7.0711 H 0 0 0 0 0 0 1.4176 -5.3798 7.5836 H 0 0 0 0 0 0 0.0895 -6.2316 4.3132 H 0 0 0 0 0 0 1.4618 -6.2795 5.4119 H 0 0 0 0 0 0 -0.1940 -6.1171 6.0450 H 0 0 0 0 0 0 2.4160 -5.8974 10.3362 H 0 0 0 0 0 0 3.3228 -5.6209 12.6300 H 0 0 0 0 0 0 3.8937 -3.3617 13.4990 H 0 0 0 0 0 0 3.5530 -1.3482 12.0534 H 0 0 0 0 0 0 -0.1148 1.0650 2.5100 N 0 3 1 0 0 0 -0.5266 0.9780 1.5937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 50 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 50 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03583736 > 2_R_50_4_1_3 > 50_S_2_8_7_51 > 23.3733 > 9.81824e-05 > 1 > 2_R_50_4_1_3 > 50_S_2_8_7_51 > 2_R_50_4_1_3 > 50_S_2_8_7_51 > ZINC03583736-1375 $$$$ ZINC03584147 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.7371 5.5127 -0.8863 C 0 0 0 0 0 0 -0.2610 5.5216 -0.6126 C 0 0 0 0 0 0 -0.0693 4.0192 -0.6658 C 0 0 0 0 0 0 0.5286 3.4231 -1.7960 C 0 0 0 0 0 0 0.6877 2.0261 -1.8484 C 0 0 0 0 0 0 0.2532 1.2208 -0.7779 C 0 0 0 0 0 0 -0.3432 1.8097 0.3638 C 0 0 0 0 0 0 -0.4954 3.2088 0.4079 C 0 0 0 0 0 0 -0.8001 1.1064 1.4546 O 0 0 0 0 0 0 -0.6026 -0.3011 1.4759 C 0 0 0 0 0 0 -1.3811 7.3641 -1.8421 C 0 0 0 0 0 0 -0.5972 7.4733 -3.1464 C 0 0 0 0 0 0 -0.2683 6.4203 -3.6895 O 0 0 0 0 0 0 -0.3256 8.7054 -3.6007 N 0 0 0 0 0 0 0.3843 9.1164 -4.7617 C 0 0 0 0 0 0 0.9321 8.2349 -5.7240 C 0 0 0 0 0 0 1.6102 8.7757 -6.8257 C 0 0 0 0 0 0 1.7734 10.1743 -7.0235 C 0 0 0 0 0 0 1.2162 11.0328 -6.0500 C 0 0 0 0 0 0 0.5237 10.5160 -4.9227 C 0 0 0 0 0 0 -0.0412 11.3066 -3.9399 O 0 0 0 0 0 0 0.0682 12.7186 -4.0709 C 0 0 0 0 0 0 2.5222 10.3185 -8.2638 C 0 0 0 0 0 0 3.0274 11.3807 -9.0495 C 0 0 0 0 0 0 3.7353 11.1220 -10.2436 C 0 0 0 0 0 0 3.9531 9.7969 -10.6772 C 0 0 0 0 0 0 3.4625 8.7181 -9.9168 C 0 0 0 0 0 0 2.7607 8.9939 -8.7321 C 0 0 0 0 0 0 2.2069 8.0814 -7.8575 O 0 0 0 0 0 0 -2.9371 5.9924 0.0730 H 0 0 0 0 0 0 -3.5475 5.7685 -1.5705 H 0 0 0 0 0 0 -2.7782 4.4324 -0.7403 H 0 0 0 0 0 0 -0.3792 5.8585 0.4189 H 0 0 0 0 0 0 0.6557 5.9833 -0.9852 H 0 0 0 0 0 0 0.8757 4.0220 -2.6283 H 0 0 0 0 0 0 1.1486 1.5651 -2.7113 H 0 0 0 0 0 0 0.3927 0.1525 -0.8555 H 0 0 0 0 0 0 -0.9455 3.6461 1.2881 H 0 0 0 0 0 0 0.4564 -0.5572 1.4185 H 0 0 0 0 0 0 -0.9876 -0.7050 2.4123 H 0 0 0 0 0 0 -1.1376 -0.7918 0.6618 H 0 0 0 0 0 0 -2.3851 7.7462 -2.0345 H 0 0 0 0 0 0 -0.9388 7.9883 -1.0636 H 0 0 0 0 0 0 -0.6520 9.4984 -3.0635 H 0 0 0 0 0 0 0.8532 7.1620 -5.6550 H 0 0 0 0 0 0 1.3401 12.0937 -6.2013 H 0 0 0 0 0 0 1.1105 13.0411 -4.0661 H 0 0 0 0 0 0 -0.4157 13.0745 -4.9817 H 0 0 0 0 0 0 -0.4272 13.1996 -3.2276 H 0 0 0 0 0 0 2.8699 12.4011 -8.7329 H 0 0 0 0 0 0 4.1142 11.9461 -10.8316 H 0 0 0 0 0 0 4.4960 9.6095 -11.5927 H 0 0 0 0 0 0 3.6209 7.6985 -10.2358 H 0 0 0 0 0 0 -1.4257 5.9369 -1.4348 N 0 3 2 0 0 0 -1.2854 5.4626 -2.3250 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 54 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 54 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03584147 > 54_R_11_2_1_55 > -2.30707 > 9.26338e-05 > 1 > 54_R_11_2_1_55 > 54_R_11_2_1_55 > ZINC03584147-1376 $$$$ ZINC03587051 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -4.9759 0.5755 -8.5949 C 0 0 0 0 0 0 -3.8511 0.8378 -7.6087 C 0 0 0 0 0 0 -4.1635 1.1390 -6.2681 C 0 0 0 0 0 0 -3.1422 1.3874 -5.3331 C 0 0 0 0 0 0 -1.7851 1.3447 -5.7319 C 0 0 0 0 0 0 -1.4762 1.0313 -7.0728 C 0 0 0 0 0 0 -2.4973 0.7816 -8.0134 C 0 0 0 0 0 0 -2.1275 0.4555 -9.4503 C 0 0 0 0 0 0 -0.6912 1.5635 -4.8491 N 0 0 0 0 0 0 -0.6865 2.1685 -3.6496 C 0 0 0 0 0 0 -1.6624 2.6750 -3.0984 O 0 0 0 0 0 0 0.6443 2.2549 -2.9080 C 0 0 0 0 0 0 1.4244 3.8053 -1.1264 C 0 0 0 0 0 0 0.0562 1.8080 -0.5365 C 0 0 0 0 0 0 -0.6701 2.4366 0.6379 C 0 0 0 0 0 0 -0.0068 2.6406 1.8682 C 0 0 0 0 0 0 -0.6844 3.2431 2.9468 C 0 0 0 0 0 0 -2.0292 3.6422 2.8020 C 0 0 0 0 0 0 -2.6918 3.4346 1.5778 C 0 0 0 0 0 0 -2.0190 2.8303 0.4988 C 0 0 0 0 0 0 -2.9094 4.4146 4.1224 S 0 0 0 0 0 0 -2.0298 4.0782 5.6735 C 0 0 0 0 0 0 -4.8956 -0.4295 -9.0098 H 0 0 0 0 0 0 -5.9532 0.6616 -8.1191 H 0 0 0 0 0 0 -4.9416 1.2930 -9.4151 H 0 0 0 0 0 0 -5.1946 1.1790 -5.9466 H 0 0 0 0 0 0 -3.4353 1.5998 -4.3168 H 0 0 0 0 0 0 -0.4469 0.9850 -7.3970 H 0 0 0 0 0 0 -2.5062 -0.5284 -9.7285 H 0 0 0 0 0 0 -2.5529 1.1935 -10.1310 H 0 0 0 0 0 0 -1.0474 0.4504 -9.5978 H 0 0 0 0 0 0 0.1968 1.2557 -5.2157 H 0 0 0 0 0 0 1.3009 2.9022 -3.4919 H 0 0 0 0 0 0 1.1230 1.2762 -2.8438 H 0 0 0 0 0 0 2.3853 3.3171 -0.9572 H 0 0 0 0 0 0 1.5652 4.5834 -1.8782 H 0 0 0 0 0 0 1.1320 4.3081 -0.2034 H 0 0 0 0 0 0 -0.6022 1.0464 -0.9595 H 0 0 0 0 0 0 0.9552 1.2881 -0.2007 H 0 0 0 0 0 0 1.0221 2.3382 2.0048 H 0 0 0 0 0 0 -0.1628 3.3970 3.8794 H 0 0 0 0 0 0 -3.7246 3.7379 1.4726 H 0 0 0 0 0 0 -2.5569 2.6741 -0.4273 H 0 0 0 0 0 0 -1.8841 3.0063 5.8085 H 0 0 0 0 0 0 -1.0595 4.5743 5.6861 H 0 0 0 0 0 0 -2.6108 4.4523 6.5169 H 0 0 0 0 0 0 0.3959 2.8286 -1.5607 N 0 3 2 0 0 0 -0.4765 3.3328 -1.7113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 47 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03587051 > 47_R_12_14_13_48 > -1.77898 > 6.5931e-05 > 1 > 47_R_12_14_13_48 > 47_R_12_14_13_48 > ZINC03587051-1377 $$$$ ZINC03597436 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.5326 -7.4551 1.3178 C 0 0 0 0 0 0 2.1653 -6.6783 2.6028 C 0 0 1 0 0 0 1.1452 -6.9689 2.8628 H 0 0 0 0 0 0 3.0565 -7.0900 3.7916 C 0 0 0 0 0 0 4.4828 -6.5450 3.6471 C 0 0 0 0 0 0 4.4464 -5.0232 3.4713 C 0 0 0 0 0 0 3.5372 -4.5922 2.2998 C 0 0 2 0 0 0 3.9778 -4.9502 1.3674 H 0 0 0 0 0 0 1.2204 -4.7135 1.3872 C 0 0 0 0 0 0 1.1245 -3.1819 1.3681 C 0 0 0 0 0 0 2.5125 -2.5617 1.1354 C 0 0 2 0 0 0 2.8975 -2.8942 0.1674 H 0 0 0 0 0 0 3.4696 -3.0485 2.2331 C 0 0 0 0 0 0 2.4437 -1.1064 1.1164 N 0 0 0 0 0 0 2.0263 -0.3754 0.0738 C 0 0 0 0 0 0 1.5952 -0.9084 -0.9487 O 0 0 0 0 0 0 2.0860 1.1270 0.2585 C 0 0 0 0 0 0 1.0078 1.9733 -0.1618 C 0 0 0 0 0 0 -0.2069 1.4738 -0.7076 C 0 0 0 0 0 0 -1.2426 2.3385 -1.1087 C 0 0 0 0 0 0 -1.0960 3.7277 -0.9696 C 0 0 0 0 0 0 0.0881 4.2481 -0.4225 C 0 0 0 0 0 0 1.1276 3.3846 -0.0183 C 0 0 0 0 0 0 2.2874 3.9520 0.5357 C 0 0 0 0 0 0 3.3368 3.1297 0.9644 C 0 0 0 0 0 0 3.2449 1.7321 0.8348 C 0 0 0 0 0 0 4.3121 1.0021 1.2900 O 0 0 0 0 0 0 3.5141 -7.1882 0.9261 H 0 0 0 0 0 0 2.5526 -8.5287 1.5126 H 0 0 0 0 0 0 1.8040 -7.3082 0.5204 H 0 0 0 0 0 0 2.6233 -6.7244 4.7245 H 0 0 0 0 0 0 3.0832 -8.1773 3.8883 H 0 0 0 0 0 0 5.0738 -6.8057 4.5271 H 0 0 0 0 0 0 4.9864 -7.0112 2.7986 H 0 0 0 0 0 0 4.1070 -4.5644 4.4019 H 0 0 0 0 0 0 5.4614 -4.6541 3.3105 H 0 0 0 0 0 0 0.2296 -5.1367 1.5615 H 0 0 0 0 0 0 1.5400 -5.0550 0.4014 H 0 0 0 0 0 0 0.6916 -2.8133 2.2997 H 0 0 0 0 0 0 0.4396 -2.8760 0.5742 H 0 0 0 0 0 0 4.4682 -2.6468 2.0480 H 0 0 0 0 0 0 3.1565 -2.6446 3.1978 H 0 0 0 0 0 0 2.9054 -0.5593 1.8335 H 0 0 0 0 0 0 -0.3866 0.4187 -0.8368 H 0 0 0 0 0 0 -2.1525 1.9330 -1.5273 H 0 0 0 0 0 0 -1.8896 4.3926 -1.2798 H 0 0 0 0 0 0 0.1920 5.3183 -0.3143 H 0 0 0 0 0 0 2.3741 5.0239 0.6414 H 0 0 0 0 0 0 4.2125 3.5921 1.3963 H 0 0 0 0 0 0 5.0752 1.5419 1.4479 H 0 0 0 0 0 0 2.1693 -5.1903 2.4331 N 0 3 1 0 0 0 1.8090 -4.8317 3.3066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 51 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03597436 > 2_S_51_4_1_3 > 7_R_51_13_6_8 > 11_R_14_13_10_12 > 51_S_7_2_9_52 > 74.7386 > 5.75216e-05 > 1 > 2_S_51_4_1_3 > 7_R_51_13_6_8 > 11_R_14_13_10_12 > 51_S_7_2_9_52 > 2_S_51_4_1_3 > 7_R_51_13_6_8 > 11_R_14_13_10_12 > 51_S_7_2_9_52 > ZINC03597436-1378 $$$$ ZINC03597449 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.4354 -11.2876 0.6641 C 0 0 0 0 0 0 -0.4238 -10.4913 1.5198 C 0 0 1 0 0 0 -0.6270 -10.7468 2.5620 H 0 0 0 0 0 0 1.0281 -10.9252 1.2358 C 0 0 0 0 0 0 1.5119 -10.4281 -0.1321 C 0 0 0 0 0 0 1.3504 -8.9070 -0.2239 C 0 0 0 0 0 0 -0.0938 -8.4539 0.0827 C 0 0 2 0 0 0 -0.7511 -8.8341 -0.7017 H 0 0 0 0 0 0 -1.9087 -8.5027 1.7909 C 0 0 0 0 0 0 -1.9556 -6.9679 1.8160 C 0 0 0 0 0 0 -1.5688 -6.3941 0.4417 C 0 0 2 0 0 0 -2.2828 -6.7465 -0.3079 H 0 0 0 0 0 0 -0.1714 -6.9084 0.0624 C 0 0 0 0 0 0 -1.6017 -4.9348 0.4497 N 0 0 0 0 0 0 -2.7225 -4.2026 0.3548 C 0 0 0 0 0 0 -3.8403 -4.7161 0.3096 O 0 0 0 0 0 0 -2.5387 -2.7090 0.4097 C 0 0 0 0 0 0 -1.3764 -2.1253 -0.1506 C 0 0 0 0 0 0 -1.1543 -0.7306 -0.1027 C 0 0 0 0 0 0 -2.1152 0.0917 0.5269 C 0 0 0 0 0 0 -3.2899 -0.4699 1.0603 C 0 0 0 0 0 0 -3.5144 -1.8581 0.9955 C 0 0 0 0 0 0 -4.6820 -2.3384 1.5171 O 0 0 0 0 0 0 0.1117 -0.1800 -0.6751 C 0 0 0 0 0 0 1.1390 -0.8616 -0.6704 O 0 0 0 0 0 0 0.0993 1.1966 -1.2488 C 0 0 0 0 0 0 -1.0236 1.7025 -1.9470 C 0 0 0 0 0 0 -1.0000 3.0024 -2.4898 C 0 0 0 0 0 0 0.1485 3.8039 -2.3497 C 0 0 0 0 0 0 1.2764 3.3036 -1.6724 C 0 0 0 0 0 0 1.2532 2.0040 -1.1290 C 0 0 0 0 0 0 -1.3675 -11.0566 -0.3989 H 0 0 0 0 0 0 -1.2600 -12.3601 0.7646 H 0 0 0 0 0 0 -2.4664 -11.1218 0.9767 H 0 0 0 0 0 0 1.6898 -10.5404 2.0142 H 0 0 0 0 0 0 1.1175 -12.0122 1.2878 H 0 0 0 0 0 0 2.5580 -10.7026 -0.2811 H 0 0 0 0 0 0 0.9567 -10.9162 -0.9348 H 0 0 0 0 0 0 1.6424 -8.5731 -1.2217 H 0 0 0 0 0 0 2.0507 -8.4316 0.4655 H 0 0 0 0 0 0 -2.6669 -8.8633 1.0940 H 0 0 0 0 0 0 -2.1764 -8.8900 2.7755 H 0 0 0 0 0 0 -1.2957 -6.5791 2.5936 H 0 0 0 0 0 0 -2.9637 -6.6461 2.0867 H 0 0 0 0 0 0 0.0928 -6.5448 -0.9330 H 0 0 0 0 0 0 0.5719 -6.4891 0.7433 H 0 0 0 0 0 0 -0.7393 -4.4154 0.5308 H 0 0 0 0 0 0 -0.6354 -2.7454 -0.6346 H 0 0 0 0 0 0 -1.9630 1.1595 0.6050 H 0 0 0 0 0 0 -4.0274 0.1704 1.5243 H 0 0 0 0 0 0 -4.8638 -3.2279 1.2321 H 0 0 0 0 0 0 -1.9098 1.0972 -2.0769 H 0 0 0 0 0 0 -1.8618 3.3847 -3.0185 H 0 0 0 0 0 0 0.1670 4.8005 -2.7678 H 0 0 0 0 0 0 2.1610 3.9166 -1.5724 H 0 0 0 0 0 0 2.1278 1.6276 -0.6161 H 0 0 0 0 0 0 -0.5621 -9.0051 1.3955 N 0 3 1 0 0 0 0.0785 -8.6326 2.0831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 57 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 57 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03597449 > 2_S_57_4_1_3 > 7_R_57_13_6_8 > 11_R_14_13_10_12 > 57_S_7_2_9_58 > 91.1381 > 5.78769e-05 > 1 > 2_S_57_4_1_3 > 7_R_57_13_6_8 > 11_R_14_13_10_12 > 57_S_7_2_9_58 > 2_S_57_4_1_3 > 7_R_57_13_6_8 > 11_R_14_13_10_12 > 57_S_7_2_9_58 > ZINC03597449-1379 $$$$ ZINC03597454 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.4970 3.9909 -0.6604 C 0 0 0 0 0 0 5.3762 2.4956 -1.0335 C 0 0 1 0 0 0 5.6043 2.4202 -2.0988 H 0 0 0 0 0 0 6.4252 1.6385 -0.2974 C 0 0 0 0 0 0 6.0896 1.4846 1.1913 C 0 0 0 0 0 0 4.6780 0.9106 1.3540 C 0 0 0 0 0 0 3.6188 1.7451 0.6015 C 0 0 2 0 0 0 3.5572 2.7301 1.0683 H 0 0 0 0 0 0 2.9565 2.6286 -1.6346 C 0 0 0 0 0 0 1.5992 1.9169 -1.5356 C 0 0 0 0 0 0 1.1522 1.8161 -0.0666 C 0 0 2 0 0 0 1.0545 2.8237 0.3471 H 0 0 0 0 0 0 2.2323 1.0693 0.7308 C 0 0 0 0 0 0 -0.1437 1.1530 0.0531 N 0 0 0 0 0 0 -1.3181 1.7467 -0.2120 C 0 0 0 0 0 0 -1.3875 2.9145 -0.5955 O 0 0 0 0 0 0 -2.5528 0.9321 0.0669 C 0 0 0 0 0 0 -2.5251 -0.4720 -0.1163 C 0 0 0 0 0 0 -3.6609 -1.2740 0.1285 C 0 0 0 0 0 0 -4.8473 -0.6467 0.5606 C 0 0 0 0 0 0 -4.9009 0.7476 0.7330 C 0 0 0 0 0 0 -3.7683 1.5418 0.4787 C 0 0 0 0 0 0 -3.8904 2.8929 0.6413 O 0 0 0 0 0 0 -3.6098 -2.7331 -0.0711 C 0 0 0 0 0 0 -2.5329 -3.4969 0.4334 C 0 0 0 0 0 0 -2.4841 -4.8918 0.2424 C 0 0 0 0 0 0 -3.5153 -5.5422 -0.4601 C 0 0 0 0 0 0 -4.5940 -4.7948 -0.9673 C 0 0 0 0 0 0 -4.6392 -3.4007 -0.7716 C 0 0 0 0 0 0 5.2236 4.1943 0.3748 H 0 0 0 0 0 0 6.5250 4.3345 -0.7873 H 0 0 0 0 0 0 4.8864 4.6299 -1.2987 H 0 0 0 0 0 0 6.4867 0.6504 -0.7575 H 0 0 0 0 0 0 7.4198 2.0751 -0.4097 H 0 0 0 0 0 0 6.8177 0.8291 1.6729 H 0 0 0 0 0 0 6.1676 2.4458 1.7022 H 0 0 0 0 0 0 4.4292 0.8619 2.4161 H 0 0 0 0 0 0 4.6694 -0.1216 0.9986 H 0 0 0 0 0 0 2.8374 3.6559 -1.2868 H 0 0 0 0 0 0 3.2619 2.6842 -2.6809 H 0 0 0 0 0 0 1.6531 0.9259 -1.9897 H 0 0 0 0 0 0 0.8616 2.4757 -2.1158 H 0 0 0 0 0 0 1.9454 1.0293 1.7838 H 0 0 0 0 0 0 2.2886 0.0326 0.3932 H 0 0 0 0 0 0 -0.1970 0.2207 0.4362 H 0 0 0 0 0 0 -1.6298 -0.9564 -0.4747 H 0 0 0 0 0 0 -5.7298 -1.2370 0.7618 H 0 0 0 0 0 0 -5.8218 1.2128 1.0553 H 0 0 0 0 0 0 -3.1731 3.3707 0.2384 H 0 0 0 0 0 0 -1.7430 -3.0142 0.9884 H 0 0 0 0 0 0 -1.6604 -5.4662 0.6408 H 0 0 0 0 0 0 -3.4830 -6.6127 -0.6057 H 0 0 0 0 0 0 -5.3895 -5.2906 -1.5053 H 0 0 0 0 0 0 -5.4724 -2.8398 -1.1704 H 0 0 0 0 0 0 4.0034 1.9301 -0.8355 N 0 3 1 0 0 0 4.0570 0.9961 -1.2182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 55 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 55 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03597454 > 2_S_55_4_1_3 > 7_R_55_13_6_8 > 11_R_14_13_10_12 > 55_S_7_2_9_56 > 69.5135 > 9.84497e-05 > 1 > 2_S_55_4_1_3 > 7_R_55_13_6_8 > 11_R_14_13_10_12 > 55_S_7_2_9_56 > 2_S_55_4_1_3 > 7_R_55_13_6_8 > 11_R_14_13_10_12 > 55_S_7_2_9_56 > ZINC03597454-1380 $$$$ ZINC03600624 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.1168 2.8346 0.6253 C 0 0 0 0 0 0 1.1167 1.4550 0.3748 C 0 0 0 0 0 0 -0.0797 0.8285 -0.0045 C 0 0 0 0 0 0 -1.2697 1.5703 -0.1412 C 0 0 0 0 0 0 -1.3028 2.9725 0.1025 C 0 0 0 0 0 0 -0.0728 3.5759 0.4940 C 0 0 0 0 0 0 -2.4659 3.7005 -0.0068 N 0 0 0 0 0 0 -3.5942 3.3060 -0.6893 C 0 0 0 0 0 0 -4.6042 4.2353 -1.0714 C 0 0 0 0 0 0 -5.7694 3.8367 -1.7536 C 0 0 0 0 0 0 -5.9697 2.4863 -2.0733 C 0 0 0 0 0 0 -4.9983 1.5442 -1.7037 C 0 0 0 0 0 0 -3.8293 1.9428 -1.0256 C 0 0 0 0 0 0 -2.6984 0.6675 -0.6112 S 0 0 0 0 0 0 -2.5278 4.9832 0.7145 C 0 0 0 0 0 0 -2.0553 6.1858 -0.1410 C 0 0 0 0 0 0 -2.1021 7.5106 0.6419 C 0 0 0 0 0 0 -0.2861 8.7824 -0.4958 C 0 0 0 0 0 0 0.0200 9.9516 -1.4490 C 0 0 0 0 0 0 -0.5052 11.2813 -0.8851 C 0 0 0 0 0 0 -1.9975 11.1470 -0.5602 C 0 0 0 0 0 0 -2.2608 9.9622 0.3820 C 0 0 0 0 0 0 -0.3947 12.3141 -1.8447 O 0 0 0 0 0 0 0.9105 12.8622 -1.9918 C 0 0 0 0 0 0 0.7857 14.2275 -2.6784 C 0 0 0 0 0 0 0.3971 15.1876 -1.7160 O 0 0 0 0 0 0 2.0325 3.3226 0.9267 H 0 0 0 0 0 0 2.0243 0.8767 0.4775 H 0 0 0 0 0 0 -0.0888 -0.2354 -0.1935 H 0 0 0 0 0 0 0.0083 4.6230 0.7204 H 0 0 0 0 0 0 -4.5355 5.2840 -0.8493 H 0 0 0 0 0 0 -6.5173 4.5671 -2.0273 H 0 0 0 0 0 0 -6.8635 2.1704 -2.5931 H 0 0 0 0 0 0 -5.1485 0.5009 -1.9414 H 0 0 0 0 0 0 -3.5409 5.1517 1.0839 H 0 0 0 0 0 0 -1.9442 4.9177 1.6344 H 0 0 0 0 0 0 -1.0501 5.9988 -0.5115 H 0 0 0 0 0 0 -2.6646 6.2738 -1.0390 H 0 0 0 0 0 0 -3.1183 7.6344 1.0214 H 0 0 0 0 0 0 -1.4545 7.4608 1.5196 H 0 0 0 0 0 0 0.2753 8.9071 0.4324 H 0 0 0 0 0 0 0.0729 7.8610 -0.9544 H 0 0 0 0 0 0 -0.4275 9.7647 -2.4268 H 0 0 0 0 0 0 1.0963 10.0143 -1.6163 H 0 0 0 0 0 0 0.0294 11.5482 0.0290 H 0 0 0 0 0 0 -2.5680 11.0283 -1.4830 H 0 0 0 0 0 0 -2.3544 12.0729 -0.1048 H 0 0 0 0 0 0 -3.3351 9.8862 0.5596 H 0 0 0 0 0 0 -1.7950 10.1478 1.3520 H 0 0 0 0 0 0 1.4271 12.9707 -1.0362 H 0 0 0 0 0 0 1.5075 12.1895 -2.6085 H 0 0 0 0 0 0 1.7496 14.5274 -3.0922 H 0 0 0 0 0 0 0.0726 14.1922 -3.5033 H 0 0 0 0 0 0 0.2905 16.0259 -2.1425 H 0 0 0 0 0 0 -1.7437 8.6899 -0.1937 N 0 3 0 0 0 0 -2.2215 8.5712 -1.0778 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03600624 > 70.898 > 7.66988e-05 > 1 > ZINC03600624-1381 $$$$ ZINC03600958 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.0545 5.5081 -1.2404 C 0 0 0 0 0 0 -1.3250 4.7636 -0.1005 C 0 0 1 0 0 0 -2.0320 4.0059 0.2364 H 0 0 0 0 0 0 -0.0299 4.0073 -0.5346 C 0 0 0 0 0 0 -0.2663 2.9318 -1.5213 N 0 0 0 0 0 0 -0.0239 3.2256 -2.8520 C 0 0 0 0 0 0 0.2713 4.5500 -3.2996 C 0 0 0 0 0 0 0.5277 4.8577 -4.6487 C 0 0 0 0 0 0 0.5014 3.8474 -5.6173 C 0 0 0 0 0 0 0.2137 2.5353 -5.2198 C 0 0 0 0 0 0 -0.0459 2.2270 -3.8694 C 0 0 0 0 0 0 -0.3946 0.5451 -3.5409 S 0 0 0 0 0 0 -0.7725 0.5429 -1.8340 C 0 0 0 0 0 0 -0.6686 1.7070 -1.0180 C 0 0 0 0 0 0 -0.9952 1.5217 0.3614 C 0 0 0 0 0 0 -1.4051 0.2813 0.8852 C 0 0 0 0 0 0 -1.5025 -0.8369 0.0485 C 0 0 0 0 0 0 -1.1822 -0.6987 -1.3084 C 0 0 0 0 0 0 -0.2869 6.8832 0.7819 C 0 0 0 0 0 0 0.1537 7.5732 2.0812 C 0 0 0 0 0 0 -1.0456 7.8786 2.9980 C 0 0 0 0 0 0 -1.8585 6.5971 3.2318 C 0 0 0 0 0 0 -2.2549 5.9237 1.9076 C 0 0 0 0 0 0 -0.6090 8.3111 4.2741 O 0 0 0 0 0 0 -0.0658 9.6270 4.3206 C 0 0 0 0 0 0 1.3575 9.5654 4.8919 C 0 0 0 0 0 0 2.2655 9.1476 3.8886 O 0 0 0 0 0 0 -2.9956 5.9440 -0.9056 H 0 0 0 0 0 0 -1.4603 6.3083 -1.6791 H 0 0 0 0 0 0 -2.3117 4.8185 -2.0461 H 0 0 0 0 0 0 0.4649 3.5767 0.3359 H 0 0 0 0 0 0 0.7472 4.6937 -0.8602 H 0 0 0 0 0 0 0.3133 5.4011 -2.6472 H 0 0 0 0 0 0 0.7479 5.8740 -4.9437 H 0 0 0 0 0 0 0.6993 4.0725 -6.6561 H 0 0 0 0 0 0 0.1904 1.7494 -5.9613 H 0 0 0 0 0 0 -0.9453 2.3067 1.0924 H 0 0 0 0 0 0 -1.6411 0.1820 1.9353 H 0 0 0 0 0 0 -1.8130 -1.7955 0.4407 H 0 0 0 0 0 0 -1.2476 -1.5589 -1.9596 H 0 0 0 0 0 0 0.5965 6.6638 0.1820 H 0 0 0 0 0 0 -0.8987 7.5742 0.1993 H 0 0 0 0 0 0 0.6835 8.4943 1.8342 H 0 0 0 0 0 0 0.8738 6.9496 2.6139 H 0 0 0 0 0 0 -1.6913 8.6340 2.5450 H 0 0 0 0 0 0 -2.7518 6.8326 3.8131 H 0 0 0 0 0 0 -1.2790 5.9029 3.8430 H 0 0 0 0 0 0 -2.9474 6.5658 1.3606 H 0 0 0 0 0 0 -2.7920 4.9999 2.1293 H 0 0 0 0 0 0 -0.0848 10.1468 3.3609 H 0 0 0 0 0 0 -0.6963 10.2085 4.9940 H 0 0 0 0 0 0 1.6577 10.5581 5.2312 H 0 0 0 0 0 0 1.4049 8.9024 5.7571 H 0 0 0 0 0 0 3.1430 9.2047 4.2417 H 0 0 0 0 0 0 -1.0512 5.6391 1.0779 N 0 3 0 0 0 0 -0.4499 5.0863 1.6741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 55 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03600958 > 2_S_55_4_1_3 > 73.3404 > 5.69852e-05 > 1 > 2_S_55_4_1_3 > 2_S_55_4_1_3 > ZINC03600958-1382 $$$$ ZINC03601037 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.7471 10.7228 -1.9176 C 0 0 0 0 0 0 2.4013 10.2586 -1.3873 C 0 0 0 0 0 0 2.2205 8.9323 -0.9434 C 0 0 0 0 0 0 0.9524 8.5558 -0.4460 C 0 0 0 0 0 0 -0.0729 9.4472 -0.3988 N 0 0 0 0 0 0 0.0905 10.6945 -0.8410 N 0 0 0 0 0 0 1.2842 11.1158 -1.3130 C 0 0 0 0 0 0 1.3689 12.4118 -1.6588 N 0 0 0 0 0 0 0.2868 13.3638 -1.9130 C 0 0 0 0 0 0 -0.2892 13.9992 -0.6285 C 0 0 0 0 0 0 -2.4641 12.8450 -0.2236 C 0 0 0 0 0 0 -3.0935 11.6657 0.5410 C 0 0 0 0 0 0 -2.9409 11.8947 1.9368 O 0 0 0 0 0 0 -1.5779 11.9475 2.3397 C 0 0 0 0 0 0 -0.8981 13.1375 1.6365 C 0 0 0 0 0 0 0.6662 7.1995 0.0660 C 0 0 0 0 0 0 1.6582 6.4560 0.7474 C 0 0 0 0 0 0 1.3910 5.1617 1.2344 C 0 0 0 0 0 0 0.1213 4.5841 1.0446 C 0 0 0 0 0 0 -0.1542 3.2885 1.5283 C 0 0 0 0 0 0 -1.4269 2.7182 1.3312 C 0 0 0 0 0 0 -2.4262 3.4403 0.6505 C 0 0 0 0 0 0 -2.1555 4.7350 0.1660 C 0 0 0 0 0 0 -0.8829 5.3112 0.3618 C 0 0 0 0 0 0 -0.6048 6.6063 -0.1202 C 0 0 0 0 0 0 4.1417 11.5341 -1.3052 H 0 0 0 0 0 0 4.4768 9.9123 -1.9099 H 0 0 0 0 0 0 3.6516 11.0751 -2.9453 H 0 0 0 0 0 0 3.0290 8.2178 -0.9842 H 0 0 0 0 0 0 2.2656 12.6634 -2.0551 H 0 0 0 0 0 0 0.6879 14.1548 -2.5490 H 0 0 0 0 0 0 -0.4979 12.8814 -2.4988 H 0 0 0 0 0 0 0.5341 14.4154 -0.0449 H 0 0 0 0 0 0 -0.9385 14.8414 -0.8752 H 0 0 0 0 0 0 -3.0139 13.7636 -0.0110 H 0 0 0 0 0 0 -2.5434 12.6642 -1.2966 H 0 0 0 0 0 0 -2.6370 10.7157 0.2576 H 0 0 0 0 0 0 -4.1560 11.5886 0.3078 H 0 0 0 0 0 0 -1.0748 11.0074 2.1044 H 0 0 0 0 0 0 -1.5316 12.0712 3.4222 H 0 0 0 0 0 0 0.1580 13.1633 1.9101 H 0 0 0 0 0 0 -1.3417 14.0774 1.9700 H 0 0 0 0 0 0 2.6381 6.8787 0.9132 H 0 0 0 0 0 0 2.1642 4.6140 1.7543 H 0 0 0 0 0 0 0.6061 2.7251 2.0499 H 0 0 0 0 0 0 -1.6360 1.7244 1.7011 H 0 0 0 0 0 0 -3.4008 2.9988 0.4989 H 0 0 0 0 0 0 -2.9293 5.2781 -0.3565 H 0 0 0 0 0 0 -1.3748 7.1514 -0.6463 H 0 0 0 0 0 0 -1.0408 13.0004 0.1674 N 0 3 0 0 0 0 -0.5893 12.1164 -0.0796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03601037 > 32.6955 > 0.000157684 > 1 > ZINC03601037-1383 $$$$ ZINC03601986 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.7246 5.1419 0.8390 C 0 0 0 0 0 0 2.6725 3.8319 0.0696 C 0 0 0 0 0 0 1.4463 3.1377 -0.0060 C 0 0 0 0 0 0 1.3512 1.9202 -0.7038 C 0 0 0 0 0 0 2.4927 1.3936 -1.3386 C 0 0 0 0 0 0 3.7207 2.0765 -1.2689 C 0 0 0 0 0 0 3.8216 3.3074 -0.5742 C 0 0 0 0 0 0 5.0432 4.0288 -0.4551 N 0 0 0 0 0 0 6.1283 3.9797 -1.2459 C 0 0 0 0 0 0 6.2475 3.2860 -2.2551 O 0 0 0 0 0 0 7.3089 4.8734 -0.8821 C 0 0 0 0 0 0 9.4468 3.6484 -1.2305 C 0 0 0 0 0 0 10.4516 3.1904 -2.3022 C 0 0 0 0 0 0 11.0983 4.3923 -3.0058 C 0 0 0 0 0 0 10.0153 5.3212 -3.5736 C 0 0 0 0 0 0 9.0130 5.7434 -2.4842 C 0 0 0 0 0 0 0.1427 1.2766 -0.7675 O 0 0 0 0 0 0 0.0862 -0.0156 -0.3128 C 0 0 0 0 0 0 -0.2993 -1.0426 -1.1970 C 0 0 0 0 0 0 -0.3694 -2.3758 -0.7472 C 0 0 0 0 0 0 -0.0586 -2.6849 0.5915 C 0 0 0 0 0 0 0.3194 -1.6599 1.4807 C 0 0 0 0 0 0 0.3895 -0.3269 1.0302 C 0 0 0 0 0 0 3.3904 5.0578 1.6980 H 0 0 0 0 0 0 3.0701 5.9527 0.1973 H 0 0 0 0 0 0 1.7380 5.4191 1.2133 H 0 0 0 0 0 0 0.5609 3.5313 0.4726 H 0 0 0 0 0 0 2.4252 0.4588 -1.8763 H 0 0 0 0 0 0 4.5706 1.6232 -1.7549 H 0 0 0 0 0 0 5.0463 4.7018 0.2958 H 0 0 0 0 0 0 6.9895 5.9117 -0.9857 H 0 0 0 0 0 0 7.5977 4.7242 0.1598 H 0 0 0 0 0 0 9.9721 4.1553 -0.4189 H 0 0 0 0 0 0 8.9607 2.7730 -0.7953 H 0 0 0 0 0 0 9.9504 2.5580 -3.0377 H 0 0 0 0 0 0 11.2244 2.5677 -1.8474 H 0 0 0 0 0 0 11.7574 4.0497 -3.8060 H 0 0 0 0 0 0 11.7311 4.9401 -2.3048 H 0 0 0 0 0 0 9.4908 4.8185 -4.3885 H 0 0 0 0 0 0 10.4801 6.2046 -4.0155 H 0 0 0 0 0 0 8.2232 6.3437 -2.9397 H 0 0 0 0 0 0 9.5070 6.3768 -1.7449 H 0 0 0 0 0 0 -0.5436 -0.8049 -2.2220 H 0 0 0 0 0 0 -0.6667 -3.1604 -1.4281 H 0 0 0 0 0 0 -0.1167 -3.7073 0.9374 H 0 0 0 0 0 0 0.5503 -1.8958 2.5094 H 0 0 0 0 0 0 0.6732 0.4583 1.7151 H 0 0 0 0 0 0 8.4227 4.5571 -1.8109 N 0 3 0 0 0 0 7.9304 4.0117 -2.5191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03601986 > 20.4369 > 6.4122e-05 > 1 > ZINC03601986-1384 $$$$ ZINC03602417 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 9.6117 5.3911 0.5086 C 0 0 0 0 0 0 8.9322 6.2866 1.5638 C 0 0 0 0 0 0 9.9637 6.4728 2.6989 C 0 0 0 0 0 0 7.7357 5.5405 2.1967 C 0 0 0 0 0 0 8.5788 7.7351 1.0668 C 0 0 0 0 0 0 7.6633 8.0877 -0.1667 C 0 0 1 0 0 0 8.2737 7.5838 -1.5003 C 0 0 0 0 0 0 7.3391 6.4801 -2.0112 C 0 0 0 0 0 0 6.3075 7.3505 -0.0863 C 0 0 0 0 0 0 5.2396 5.3906 -1.1819 C 0 0 0 0 0 0 5.4912 3.9721 -1.7227 C 0 0 0 0 0 0 4.1891 3.2478 -1.9930 C 0 0 0 0 0 0 3.5944 3.3026 -3.2724 C 0 0 0 0 0 0 2.3763 2.6380 -3.5162 C 0 0 0 0 0 0 1.7481 1.9175 -2.4816 C 0 0 0 0 0 0 2.3398 1.8597 -1.2067 C 0 0 0 0 0 0 3.5579 2.5210 -0.9610 C 0 0 0 0 0 0 0.5687 1.2718 -2.6989 O 0 0 0 0 0 0 7.4142 9.6141 -0.2531 C 0 0 0 0 0 0 7.9649 10.5493 0.6634 C 0 0 0 0 0 0 7.7060 11.9283 0.5350 C 0 0 0 0 0 0 6.8991 12.4080 -0.5113 C 0 0 0 0 0 0 6.3566 11.5003 -1.4365 C 0 0 0 0 0 0 6.6166 10.1252 -1.3086 C 0 0 0 0 0 0 5.5762 11.9307 -2.4660 O 0 0 0 0 0 0 10.4834 5.8811 0.0713 H 0 0 0 0 0 0 9.9770 4.4675 0.9621 H 0 0 0 0 0 0 8.9525 5.0866 -0.2977 H 0 0 0 0 0 0 9.5642 7.0743 3.5172 H 0 0 0 0 0 0 10.2757 5.5200 3.1303 H 0 0 0 0 0 0 10.8703 6.9693 2.3485 H 0 0 0 0 0 0 7.0190 5.1527 1.4806 H 0 0 0 0 0 0 8.0782 4.6706 2.7611 H 0 0 0 0 0 0 7.1992 6.1729 2.9065 H 0 0 0 0 0 0 9.5258 8.2547 0.9042 H 0 0 0 0 0 0 8.1312 8.2153 1.9387 H 0 0 0 0 0 0 9.2916 7.2218 -1.3678 H 0 0 0 0 0 0 8.3645 8.3690 -2.2530 H 0 0 0 0 0 0 7.8899 5.6295 -2.4153 H 0 0 0 0 0 0 6.7130 6.8787 -2.8124 H 0 0 0 0 0 0 5.5062 7.9131 -0.5668 H 0 0 0 0 0 0 5.9738 7.1848 0.9383 H 0 0 0 0 0 0 4.6512 5.9694 -1.8969 H 0 0 0 0 0 0 4.6348 5.3162 -0.2759 H 0 0 0 0 0 0 6.0753 3.3849 -1.0120 H 0 0 0 0 0 0 6.0686 4.0001 -2.6480 H 0 0 0 0 0 0 4.0624 3.8477 -4.0794 H 0 0 0 0 0 0 1.9315 2.6856 -4.4998 H 0 0 0 0 0 0 1.8556 1.3013 -0.4177 H 0 0 0 0 0 0 3.9954 2.4568 0.0248 H 0 0 0 0 0 0 0.2514 1.3118 -3.5884 H 0 0 0 0 0 0 8.6031 10.2569 1.4830 H 0 0 0 0 0 0 8.1328 12.6251 1.2428 H 0 0 0 0 0 0 6.7109 13.4690 -0.5952 H 0 0 0 0 0 0 6.1905 9.4704 -2.0534 H 0 0 0 0 0 0 5.4691 12.8707 -2.5009 H 0 0 0 0 0 0 6.4972 6.1064 -0.8552 N 0 3 1 0 0 0 7.0597 5.5116 -0.2610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 57 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 57 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03602417 > 6_S_9_19_7_5 > 57_S_9_8_10_58 > 61.7949 > 0.000107307 > 1 > 6_S_9_19_7_5 > 57_S_9_8_10_58 > 6_S_9_19_7_5 > 57_S_9_8_10_58 > ZINC03602417-1385 $$$$ ZINC03602542 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.3990 4.2112 -0.0824 C 0 0 0 0 0 0 -2.3255 2.3411 1.2867 C 0 0 2 0 0 0 -2.8453 3.1179 1.8512 H 0 0 0 0 0 0 -1.0114 1.9171 1.9733 C 0 0 0 0 0 0 -0.0711 1.5486 0.8087 C 0 0 0 0 0 0 -0.9153 1.7924 -0.4586 C 0 0 1 0 0 0 -0.3011 2.1271 -1.2971 H 0 0 0 0 0 0 -1.7056 0.5274 -0.8672 C 0 0 0 0 0 0 -2.5673 -0.0096 0.3051 C 0 0 0 0 0 0 -3.2714 1.1353 1.0713 C 0 0 0 0 0 0 -3.5488 -0.9120 -0.1734 O 0 0 0 0 0 0 -3.2396 -2.2208 -0.3511 C 0 0 0 0 0 0 -2.1031 -2.6722 -0.1860 O 0 0 0 0 0 0 -4.4282 -3.0629 -0.9132 C 0 0 0 0 0 0 -5.7119 -2.7845 -0.0645 C 0 0 0 0 0 0 -5.6233 -3.2167 1.2857 O 0 0 0 0 0 0 -4.5842 -2.5765 -2.3787 C 0 0 0 0 0 0 -3.5436 -2.8358 -3.3077 C 0 0 0 0 0 0 -3.6374 -2.4091 -4.6455 C 0 0 0 0 0 0 -4.7773 -1.7122 -5.0823 C 0 0 0 0 0 0 -5.8215 -1.4465 -4.1789 C 0 0 0 0 0 0 -5.7285 -1.8736 -2.8399 C 0 0 0 0 0 0 -4.2066 -4.6017 -0.8782 C 0 0 0 0 0 0 -4.7863 -5.4321 -1.8728 C 0 0 0 0 0 0 -4.6378 -6.8315 -1.8327 C 0 0 0 0 0 0 -3.9211 -7.4352 -0.7853 C 0 0 0 0 0 0 -3.3623 -6.6359 0.2266 C 0 0 0 0 0 0 -3.5114 -5.2366 0.1849 C 0 0 0 0 0 0 -1.1032 4.4884 -1.0954 H 0 0 0 0 0 0 -2.1771 4.9073 0.2345 H 0 0 0 0 0 0 -0.5358 4.3544 0.5694 H 0 0 0 0 0 0 -1.1528 1.0922 2.6746 H 0 0 0 0 0 0 -0.5898 2.7464 2.5442 H 0 0 0 0 0 0 0.2955 0.5221 0.8749 H 0 0 0 0 0 0 0.8066 2.1974 0.8183 H 0 0 0 0 0 0 -2.3429 0.7516 -1.7246 H 0 0 0 0 0 0 -1.0207 -0.2533 -1.2044 H 0 0 0 0 0 0 -1.9152 -0.5232 1.0144 H 0 0 0 0 0 0 -3.6359 0.7594 2.0293 H 0 0 0 0 0 0 -4.1583 1.4589 0.5235 H 0 0 0 0 0 0 -5.9560 -1.7220 -0.0448 H 0 0 0 0 0 0 -6.5686 -3.2905 -0.5126 H 0 0 0 0 0 0 -5.5321 -4.1626 1.2845 H 0 0 0 0 0 0 -2.6649 -3.3844 -2.9948 H 0 0 0 0 0 0 -2.8388 -2.6286 -5.3402 H 0 0 0 0 0 0 -4.8561 -1.3936 -6.1123 H 0 0 0 0 0 0 -6.7034 -0.9219 -4.5188 H 0 0 0 0 0 0 -6.5635 -1.6507 -2.1941 H 0 0 0 0 0 0 -5.3583 -5.0083 -2.6860 H 0 0 0 0 0 0 -5.0790 -7.4441 -2.6063 H 0 0 0 0 0 0 -3.8072 -8.5096 -0.7543 H 0 0 0 0 0 0 -2.8198 -7.0984 1.0390 H 0 0 0 0 0 0 -3.0823 -4.6598 0.9915 H 0 0 0 0 0 0 -1.9018 2.8149 -0.0489 N 0 3 0 0 0 0 -2.6931 2.7787 -0.6784 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 2 54 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 54 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03602542 > 2_R_54_10_4_3 > 6_S_54_8_5_7 > 121.785 > 8.44204e-05 > 1 > 2_R_54_10_4_3 > 6_S_54_8_5_7 > 2_R_54_10_4_3 > 6_S_54_8_5_7 > ZINC03602542-1386 $$$$ ZINC03602619 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.8816 2.9046 -1.4043 C 0 0 0 0 0 0 -1.3556 2.3754 -0.0567 C 0 0 0 0 0 0 -0.0906 1.5428 -0.3128 C 0 0 0 0 0 0 -0.2068 0.2959 -0.9780 C 0 0 0 0 0 0 0.9133 -0.5211 -1.2036 C 0 0 0 0 0 0 2.1780 -0.1006 -0.7697 C 0 0 0 0 0 0 2.3183 1.1473 -0.1398 C 0 0 0 0 0 0 1.1990 1.9967 0.0770 C 0 0 0 0 0 0 1.3829 3.2942 0.6603 N 0 0 0 0 0 0 0.2390 3.9550 1.2171 C 0 0 0 0 0 0 -1.0819 3.5695 0.8676 C 0 0 0 0 0 0 -2.1710 4.3212 1.3769 C 0 0 0 0 0 0 -1.9699 5.3891 2.2677 C 0 0 0 0 0 0 -0.6688 5.7273 2.6660 C 0 0 0 0 0 0 0.4247 5.0164 2.1437 C 0 0 0 0 0 0 2.5574 4.0167 0.4003 C 0 0 0 0 0 0 3.6751 3.7968 0.8713 O 0 0 0 0 0 0 2.3014 5.4591 -0.6741 S 0 0 0 0 0 0 4.0066 6.0756 -0.6839 C 0 0 0 0 0 0 4.1482 7.3211 -1.5708 C 0 0 0 0 0 0 6.1224 8.3651 -0.4674 C 0 0 0 0 0 0 7.5786 8.8222 -0.6775 C 0 0 0 0 0 0 7.6227 9.7282 -1.7705 O 0 0 0 0 0 0 7.2097 9.1398 -2.9953 C 0 0 0 0 0 0 5.7405 8.6974 -2.8603 C 0 0 0 0 0 0 -2.4274 1.4674 0.6041 C 0 0 0 0 0 0 -2.1118 2.0934 -2.0951 H 0 0 0 0 0 0 -2.7934 3.4891 -1.2807 H 0 0 0 0 0 0 -1.1437 3.5463 -1.8865 H 0 0 0 0 0 0 -1.1640 -0.0583 -1.3286 H 0 0 0 0 0 0 0.7989 -1.4741 -1.7007 H 0 0 0 0 0 0 3.0414 -0.7317 -0.9254 H 0 0 0 0 0 0 3.3103 1.4331 0.1777 H 0 0 0 0 0 0 -3.1860 4.0866 1.0945 H 0 0 0 0 0 0 -2.8166 5.9384 2.6550 H 0 0 0 0 0 0 -0.5105 6.5344 3.3671 H 0 0 0 0 0 0 1.4148 5.3022 2.4687 H 0 0 0 0 0 0 4.2904 6.2918 0.3466 H 0 0 0 0 0 0 4.6583 5.2773 -1.0428 H 0 0 0 0 0 0 3.7524 7.0760 -2.5585 H 0 0 0 0 0 0 3.5281 8.1337 -1.1868 H 0 0 0 0 0 0 5.5156 9.2192 -0.1594 H 0 0 0 0 0 0 6.0945 7.6481 0.3538 H 0 0 0 0 0 0 8.2394 7.9730 -0.8603 H 0 0 0 0 0 0 7.9491 9.3262 0.2162 H 0 0 0 0 0 0 7.8570 8.2993 -3.2519 H 0 0 0 0 0 0 7.3113 9.8752 -3.7944 H 0 0 0 0 0 0 5.4198 8.2174 -3.7868 H 0 0 0 0 0 0 5.1073 9.5772 -2.7268 H 0 0 0 0 0 0 -2.0716 1.0836 1.5612 H 0 0 0 0 0 0 -3.3673 1.9825 0.7917 H 0 0 0 0 0 0 -2.6973 0.6092 -0.0078 H 0 0 0 0 0 0 5.5601 7.7705 -1.7114 N 0 3 0 0 0 0 6.1040 6.9432 -1.9215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 53 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03602619 > 85.4904 > 7.02489e-05 > 1 > ZINC03602619-1387 $$$$ ZINC03603174 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.9711 0.3334 1.1884 C 0 0 0 0 0 0 2.7153 1.2781 -0.0128 C 0 0 0 0 0 0 1.4061 2.0955 0.1577 C 0 0 0 0 0 0 1.4524 3.5063 0.3311 C 0 0 0 0 0 0 0.2819 4.2716 0.4752 C 0 0 0 0 0 0 -0.9723 3.6465 0.4501 C 0 0 0 0 0 0 -1.0468 2.2545 0.2861 C 0 0 0 0 0 0 0.1227 1.4708 0.1456 C 0 0 0 0 0 0 -0.0666 0.0110 0.0015 C 0 0 0 0 0 0 0.5805 -0.6966 -0.8667 N 0 0 0 0 0 0 1.5131 -0.1804 -1.7238 N 0 0 0 0 0 0 2.6464 0.4713 -1.3442 C 0 0 0 0 0 0 3.6430 0.4134 -2.0714 O 0 0 0 0 0 0 1.4377 -0.7515 -3.0709 C 0 0 0 0 0 0 2.1544 -2.1191 -3.1438 C 0 0 0 0 0 0 0.9594 -3.0478 -5.1254 C 0 0 0 0 0 0 1.1472 -3.5971 -6.5527 C 0 0 0 0 0 0 2.0721 -4.6743 -6.5152 O 0 0 0 0 0 0 3.3616 -4.2817 -6.0672 C 0 0 0 0 0 0 3.2447 -3.7613 -4.6230 C 0 0 0 0 0 0 -1.0076 -0.7355 0.8635 C 0 0 0 0 0 0 -1.0678 -0.4235 2.2386 C 0 0 0 0 0 0 -1.9590 -1.1327 3.0677 C 0 0 0 0 0 0 -2.7778 -2.1437 2.5247 C 0 0 0 0 0 0 -2.7098 -2.4523 1.1507 C 0 0 0 0 0 0 -1.8217 -1.7499 0.3118 C 0 0 0 0 0 0 3.9718 2.1949 -0.0698 C 0 0 0 0 0 0 3.9150 -0.2012 1.0740 H 0 0 0 0 0 0 3.0300 0.8978 2.1195 H 0 0 0 0 0 0 2.2048 -0.4252 1.3279 H 0 0 0 0 0 0 2.3819 4.0524 0.3588 H 0 0 0 0 0 0 0.3485 5.3428 0.6058 H 0 0 0 0 0 0 -1.8741 4.2319 0.5613 H 0 0 0 0 0 0 -2.0222 1.7881 0.2747 H 0 0 0 0 0 0 0.3861 -0.8498 -3.3434 H 0 0 0 0 0 0 1.8616 -0.0509 -3.7938 H 0 0 0 0 0 0 3.1616 -2.0170 -2.7367 H 0 0 0 0 0 0 1.6464 -2.8433 -2.5039 H 0 0 0 0 0 0 0.4879 -3.8102 -4.5018 H 0 0 0 0 0 0 0.2725 -2.2018 -5.1613 H 0 0 0 0 0 0 1.4970 -2.8198 -7.2345 H 0 0 0 0 0 0 0.1965 -3.9598 -6.9458 H 0 0 0 0 0 0 3.7819 -3.5238 -6.7309 H 0 0 0 0 0 0 4.0289 -5.1437 -6.1057 H 0 0 0 0 0 0 4.2256 -3.4293 -4.2772 H 0 0 0 0 0 0 2.9399 -4.5782 -3.9653 H 0 0 0 0 0 0 -0.4412 0.3487 2.6629 H 0 0 0 0 0 0 -2.0155 -0.9016 4.1222 H 0 0 0 0 0 0 -3.4609 -2.6838 3.1655 H 0 0 0 0 0 0 -3.3425 -3.2276 0.7429 H 0 0 0 0 0 0 -1.7779 -1.9873 -0.7407 H 0 0 0 0 0 0 3.9251 2.8984 -0.9025 H 0 0 0 0 0 0 4.1038 2.7637 0.8510 H 0 0 0 0 0 0 4.8890 1.6178 -0.1986 H 0 0 0 0 0 0 2.2633 -2.6480 -4.5290 N 0 3 0 0 0 0 2.6386 -1.8906 -5.0857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03603174 > 84.0809 > 6.13572e-05 > 1 > ZINC03603174-1388 $$$$ ZINC03604224 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.5059 -4.3123 -1.5638 C 0 0 0 0 0 0 1.2437 -3.4732 -0.5149 C 0 0 0 0 0 0 0.4664 -2.3147 -0.1245 N 0 0 0 0 0 0 -0.5005 -2.1551 0.8338 C 0 0 0 0 0 0 -0.9478 -0.8950 0.8635 C 0 0 0 0 0 0 -0.2144 -0.2553 -0.1764 C 0 0 0 0 0 0 0.6304 -1.1200 -0.7564 N 0 0 0 0 0 0 -0.2803 1.1258 -0.6419 C 0 0 0 0 0 0 -1.4418 1.6093 -1.2796 C 0 0 0 0 0 0 -1.5036 2.9447 -1.7253 C 0 0 0 0 0 0 -0.4017 3.8012 -1.5352 C 0 0 0 0 0 0 0.7634 3.3202 -0.9069 C 0 0 0 0 0 0 0.8243 1.9840 -0.4647 C 0 0 0 0 0 0 -1.9988 -0.6782 1.9201 C 0 0 2 0 0 0 -2.0058 -2.1057 2.5115 C 0 0 0 0 0 0 -1.1247 -2.9677 1.8328 C 0 0 0 0 0 0 -0.9658 -4.3159 2.1932 C 0 0 0 0 0 0 -1.7103 -4.7909 3.2953 C 0 0 0 0 0 0 -2.5708 -3.9251 4.0135 C 0 0 0 0 0 0 -2.7196 -2.5717 3.6321 C 0 0 0 0 0 0 -3.3371 -0.2423 1.2846 C 0 0 0 0 0 0 -4.5121 -0.0631 2.2653 C 0 0 0 0 0 0 -5.7046 0.6582 1.6123 C 0 0 0 0 0 0 -6.6071 1.8736 3.5809 C 0 0 0 0 0 0 -8.1219 1.0869 1.8177 C 0 0 0 0 0 0 -1.6306 0.2904 2.8729 O 0 0 0 0 0 0 -0.4468 -4.6783 -1.1810 H 0 0 0 0 0 0 0.3043 -3.7230 -2.4592 H 0 0 0 0 0 0 1.1022 -5.1749 -1.8615 H 0 0 0 0 0 0 2.2018 -3.1334 -0.9115 H 0 0 0 0 0 0 1.4656 -4.0655 0.3724 H 0 0 0 0 0 0 -2.2765 0.9458 -1.4466 H 0 0 0 0 0 0 -2.3880 3.3108 -2.2261 H 0 0 0 0 0 0 -0.4425 4.8236 -1.8833 H 0 0 0 0 0 0 1.6147 3.9723 -0.7722 H 0 0 0 0 0 0 1.7222 1.6097 0.0065 H 0 0 0 0 0 0 -0.2894 -4.9660 1.6579 H 0 0 0 0 0 0 -1.6059 -5.8213 3.6055 H 0 0 0 0 0 0 -3.1094 -4.3047 4.8706 H 0 0 0 0 0 0 -3.3528 -1.9078 4.2000 H 0 0 0 0 0 0 -3.1650 0.7079 0.7783 H 0 0 0 0 0 0 -3.6170 -0.9532 0.5053 H 0 0 0 0 0 0 -4.8258 -1.0394 2.6339 H 0 0 0 0 0 0 -4.1600 0.5008 3.1285 H 0 0 0 0 0 0 -5.3949 1.6275 1.2152 H 0 0 0 0 0 0 -6.0253 0.0662 0.7526 H 0 0 0 0 0 0 -6.4236 2.8515 3.1320 H 0 0 0 0 0 0 -7.4671 1.9684 4.2461 H 0 0 0 0 0 0 -5.7502 1.6264 4.2080 H 0 0 0 0 0 0 -8.3440 0.2746 1.1235 H 0 0 0 0 0 0 -8.9619 1.1574 2.5110 H 0 0 0 0 0 0 -8.0779 2.0163 1.2467 H 0 0 0 0 0 0 -0.7641 0.0689 3.1861 H 0 0 0 0 0 0 -6.8513 0.8399 2.5424 N 0 3 0 0 0 0 -6.9732 -0.0400 3.0268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 26 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 54 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 54 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 54 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03604224 > 14_R_26_5_15_21 > 69.8509 > 5.03052e-05 > 1 > 14_R_26_5_15_21 > 14_R_26_5_15_21 > ZINC03604224-1389 $$$$ ZINC03604545 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.0896 -4.4948 1.8567 C 0 0 0 0 0 0 -3.3858 -4.0568 0.5524 C 0 0 0 0 0 0 -2.7725 -2.8959 0.0432 C 0 0 0 0 0 0 -1.8583 -2.1629 0.8302 C 0 0 0 0 0 0 -1.5696 -2.6086 2.1394 C 0 0 0 0 0 0 -2.1817 -3.7695 2.6508 C 0 0 0 0 0 0 -1.2089 -0.9282 0.2749 C 0 0 0 0 0 0 -0.2588 -1.0781 -0.8971 C 0 0 0 0 0 0 0.2921 -0.7330 0.4667 C 0 0 1 0 0 0 0.8608 -1.5348 0.9328 H 0 0 0 0 0 0 0.8438 0.6540 0.6440 C 0 0 0 0 0 0 1.5210 1.2261 -0.2140 O 0 0 0 0 0 0 0.5695 1.1762 1.8472 O 0 0 0 0 0 0 0.7497 2.5650 2.0900 C 0 0 0 0 0 0 2.2251 2.9372 2.3740 C 0 0 0 0 0 0 4.4562 2.6178 1.3520 C 0 0 0 0 0 0 5.4066 2.8827 0.1687 C 0 0 0 0 0 0 6.0612 4.2734 0.2291 C 0 0 0 0 0 0 5.1099 5.4376 -0.0781 C 0 0 0 0 0 0 3.8310 5.4556 0.7762 C 0 0 0 0 0 0 2.8463 4.3319 0.3985 C 0 0 0 0 0 0 -2.1543 0.2498 0.3470 C 0 0 0 0 0 0 -2.5551 0.7619 1.6020 C 0 0 0 0 0 0 -3.4236 1.8671 1.6863 C 0 0 0 0 0 0 -3.9069 2.4717 0.5114 C 0 0 0 0 0 0 -3.5272 1.9631 -0.7444 C 0 0 0 0 0 0 -2.6599 0.8564 -0.8251 C 0 0 0 0 0 0 -3.5617 -5.3848 2.2481 H 0 0 0 0 0 0 -4.0864 -4.6104 -0.0565 H 0 0 0 0 0 0 -3.0110 -2.5641 -0.9572 H 0 0 0 0 0 0 -0.8791 -2.0595 2.7617 H 0 0 0 0 0 0 -1.9584 -4.1052 3.6534 H 0 0 0 0 0 0 -0.2248 -0.3000 -1.6571 H 0 0 0 0 0 0 -0.0557 -2.0837 -1.2599 H 0 0 0 0 0 0 0.3269 3.1557 1.2760 H 0 0 0 0 0 0 0.1542 2.8029 2.9721 H 0 0 0 0 0 0 2.2707 3.8830 2.9166 H 0 0 0 0 0 0 2.6408 2.1871 3.0494 H 0 0 0 0 0 0 4.8573 3.0775 2.2575 H 0 0 0 0 0 0 4.4379 1.5440 1.5472 H 0 0 0 0 0 0 4.9223 2.7074 -0.7932 H 0 0 0 0 0 0 6.2133 2.1491 0.2208 H 0 0 0 0 0 0 6.8853 4.3071 -0.4864 H 0 0 0 0 0 0 6.5239 4.4241 1.2061 H 0 0 0 0 0 0 4.8489 5.4296 -1.1380 H 0 0 0 0 0 0 5.6518 6.3727 0.0764 H 0 0 0 0 0 0 3.3362 6.4104 0.5887 H 0 0 0 0 0 0 4.0629 5.4555 1.8422 H 0 0 0 0 0 0 2.9094 4.1321 -0.6728 H 0 0 0 0 0 0 1.8265 4.6870 0.5511 H 0 0 0 0 0 0 -2.2052 0.2926 2.5103 H 0 0 0 0 0 0 -3.7362 2.2393 2.6517 H 0 0 0 0 0 0 -4.5864 3.3103 0.5724 H 0 0 0 0 0 0 -3.9154 2.4126 -1.6477 H 0 0 0 0 0 0 -2.3977 0.4691 -1.7990 H 0 0 0 0 0 0 3.0475 3.0502 1.1346 N 0 3 0 0 0 0 2.6575 2.3457 0.5053 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 56 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03604545 > 9_R_11_7_8_10 > 48.6294 > 0.000129797 > 1 > 9_R_11_7_8_10 > 9_R_11_7_8_10 > ZINC03604545-1390 $$$$ ZINC03604550 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.9703 -3.9093 3.0841 C 0 0 0 0 0 0 -2.4526 -3.9197 1.7620 C 0 0 0 0 0 0 -2.0762 -2.8996 0.8671 C 0 0 0 0 0 0 -1.2152 -1.8614 1.2833 C 0 0 0 0 0 0 -0.7386 -1.8578 2.6132 C 0 0 0 0 0 0 -1.1136 -2.8771 3.5100 C 0 0 0 0 0 0 -0.8190 -0.7807 0.3190 C 0 0 0 0 0 0 0.0281 -1.1592 -0.8801 C 0 0 0 0 0 0 0.6452 -0.3588 0.2429 C 0 0 1 0 0 0 1.3719 -0.9101 0.8357 H 0 0 0 0 0 0 0.9898 1.0740 -0.0538 C 0 0 0 0 0 0 1.4778 1.4417 -1.1255 O 0 0 0 0 0 0 0.7589 1.8913 0.9834 O 0 0 0 0 0 0 0.7452 3.3021 0.8088 C 0 0 0 0 0 0 2.1640 3.9141 0.7327 C 0 0 0 0 0 0 2.1946 4.7097 -1.6508 C 0 0 0 0 0 0 3.2880 4.8452 -2.7061 C 0 0 0 0 0 0 4.5697 4.8306 -1.8777 C 0 0 0 0 0 0 4.2423 3.9421 -0.6698 C 0 0 0 0 0 0 -1.9238 0.2426 0.1819 C 0 0 0 0 0 0 -2.2780 1.0559 1.2824 C 0 0 0 0 0 0 -3.2951 2.0229 1.1673 C 0 0 0 0 0 0 -3.9755 2.1844 -0.0535 C 0 0 0 0 0 0 -3.6427 1.3718 -1.1530 C 0 0 0 0 0 0 -2.6262 0.4043 -1.0338 C 0 0 0 0 0 0 -2.2606 -4.6914 3.7714 H 0 0 0 0 0 0 -3.1143 -4.7094 1.4353 H 0 0 0 0 0 0 -2.4567 -2.9128 -0.1442 H 0 0 0 0 0 0 -0.0847 -1.0696 2.9552 H 0 0 0 0 0 0 -0.7471 -2.8688 4.5266 H 0 0 0 0 0 0 -0.1301 -0.6457 -1.8264 H 0 0 0 0 0 0 0.3490 -2.1953 -0.9678 H 0 0 0 0 0 0 0.1356 3.5798 -0.0525 H 0 0 0 0 0 0 0.2354 3.7129 1.6809 H 0 0 0 0 0 0 2.1299 4.9647 1.0256 H 0 0 0 0 0 0 2.7993 3.4152 1.4668 H 0 0 0 0 0 0 1.2654 4.3195 -2.0698 H 0 0 0 0 0 0 1.9846 5.6909 -1.2200 H 0 0 0 0 0 0 3.1846 5.7466 -3.3129 H 0 0 0 0 0 0 3.2682 3.9873 -3.3811 H 0 0 0 0 0 0 4.8001 5.8428 -1.5399 H 0 0 0 0 0 0 5.4318 4.4731 -2.4437 H 0 0 0 0 0 0 4.6490 4.3795 0.2442 H 0 0 0 0 0 0 4.6852 2.9509 -0.7828 H 0 0 0 0 0 0 -1.7749 0.9261 2.2300 H 0 0 0 0 0 0 -3.5684 2.6272 2.0206 H 0 0 0 0 0 0 -4.7677 2.9147 -0.1409 H 0 0 0 0 0 0 -4.1799 1.4794 -2.0849 H 0 0 0 0 0 0 -2.4008 -0.2232 -1.8839 H 0 0 0 0 0 0 2.7649 3.8070 -0.6246 N 0 3 0 0 0 0 2.5578 2.8636 -0.9562 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03604550 > 9_R_11_7_8_10 > 51.3556 > 6.88782e-05 > 1 > 9_R_11_7_8_10 > 9_R_11_7_8_10 > ZINC03604550-1391 $$$$ ZINC03604604 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -2.5412 1.7285 0.2511 C 0 0 0 0 0 0 -1.2541 2.3198 0.1378 O 0 0 0 0 0 0 -0.1496 1.4922 0.1062 C 0 0 0 0 0 0 -0.2129 0.0848 0.1352 C 0 0 0 0 0 0 0.9653 -0.6758 0.0742 C 0 0 0 0 0 0 2.2138 0.0002 0.0057 C 0 0 0 0 0 0 2.3427 1.4177 -0.0236 C 0 0 0 0 0 0 1.1051 2.1260 0.0129 C 0 0 0 0 0 0 1.0501 3.4829 -0.0803 O 0 0 0 0 0 0 3.6800 2.0607 -0.1589 C 0 0 0 0 0 0 3.9703 3.3749 0.2812 C 0 0 0 0 0 0 5.2440 3.9450 0.0956 C 0 0 0 0 0 0 6.2634 3.2051 -0.5262 C 0 0 0 0 0 0 6.0109 1.8859 -0.9384 C 0 0 0 0 0 0 4.7340 1.3173 -0.7412 C 0 0 0 0 0 0 4.4924 -0.1326 -1.0918 C 0 0 0 0 0 0 3.5533 -0.7762 -0.0404 C 0 0 2 0 0 0 4.0017 -0.6258 0.9448 H 0 0 0 0 0 0 2.2805 -2.7997 0.5292 C 0 0 0 0 0 0 0.9941 -2.1898 0.0027 C 0 0 0 0 0 0 4.6764 -3.0092 0.0833 C 0 0 0 0 0 0 4.6826 -4.3301 -0.6608 C 0 0 0 0 0 0 4.4131 -5.5372 0.0213 C 0 0 0 0 0 0 4.4007 -6.7571 -0.6814 C 0 0 0 0 0 0 4.6616 -6.7770 -2.0644 C 0 0 0 0 0 0 4.9412 -5.5776 -2.7458 C 0 0 0 0 0 0 4.9542 -4.3555 -2.0467 C 0 0 0 0 0 0 -2.7660 1.0942 -0.6075 H 0 0 0 0 0 0 -2.6339 1.1444 1.1677 H 0 0 0 0 0 0 -3.2963 2.5140 0.2849 H 0 0 0 0 0 0 -1.1617 -0.4290 0.1792 H 0 0 0 0 0 0 0.1404 3.7542 -0.0618 H 0 0 0 0 0 0 3.2195 3.9753 0.7717 H 0 0 0 0 0 0 5.4344 4.9558 0.4282 H 0 0 0 0 0 0 7.2390 3.6474 -0.6734 H 0 0 0 0 0 0 6.8101 1.3195 -1.3949 H 0 0 0 0 0 0 4.0426 -0.1713 -2.0853 H 0 0 0 0 0 0 5.4607 -0.6223 -1.1679 H 0 0 0 0 0 0 2.2187 -3.8832 0.4203 H 0 0 0 0 0 0 2.3900 -2.5932 1.5960 H 0 0 0 0 0 0 0.1501 -2.5800 0.5749 H 0 0 0 0 0 0 0.8201 -2.4907 -1.0320 H 0 0 0 0 0 0 5.5813 -2.4803 -0.2081 H 0 0 0 0 0 0 4.7731 -3.1737 1.1586 H 0 0 0 0 0 0 4.2199 -5.5479 1.0853 H 0 0 0 0 0 0 4.1990 -7.6839 -0.1612 H 0 0 0 0 0 0 4.6583 -7.7160 -2.6014 H 0 0 0 0 0 0 5.1545 -5.6025 -3.8061 H 0 0 0 0 0 0 5.1864 -3.4502 -2.5903 H 0 0 0 0 0 0 3.4304 -2.2516 -0.2196 N 0 3 2 0 0 0 3.2339 -2.4033 -1.1987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 50 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03604604 > 17_S_50_6_16_18 > 50_R_17_21_19_51 > 46.8805 > 8.20995e-05 > 1 > 17_S_50_6_16_18 > 50_R_17_21_19_51 > 17_S_50_6_16_18 > 50_R_17_21_19_51 > ZINC03604604-1392 $$$$ ZINC03607127 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.9221 -0.9628 -2.2013 C 0 0 0 0 0 0 4.5591 0.4535 -2.1577 N 0 0 0 0 0 0 4.9942 1.2856 -3.1388 C 0 0 0 0 0 0 5.6616 0.9079 -4.0989 O 0 0 0 0 0 0 4.6137 2.7323 -2.9690 C 0 0 0 0 0 0 5.0886 3.6925 -3.8908 C 0 0 0 0 0 0 4.7815 5.0535 -3.7244 C 0 0 0 0 0 0 4.0072 5.4622 -2.6265 C 0 0 0 0 0 0 3.5268 4.5116 -1.7054 C 0 0 0 0 0 0 3.8002 3.1268 -1.8702 C 0 0 0 0 0 0 3.3310 2.0426 -0.9466 C 0 0 0 0 0 0 3.7332 0.8189 -1.1102 N 0 0 0 0 0 0 2.3561 2.3191 0.1714 C 0 0 0 0 0 0 1.6619 3.3310 0.2600 O 0 0 0 0 0 0 2.2309 1.3356 1.0785 N 0 0 0 0 0 0 1.4721 1.3531 2.3329 C 0 0 0 0 0 0 -0.0692 1.4267 2.1581 C 0 0 1 0 0 0 -0.2942 0.6757 1.3982 H 0 0 0 0 0 0 -0.8275 1.0237 3.3932 C 0 0 0 0 0 0 -1.9646 0.2546 3.4538 C 0 0 0 0 0 0 -2.4429 0.0580 4.7821 C 0 0 0 0 0 0 -1.6639 0.6757 5.7232 C 0 0 0 0 0 0 -0.3190 1.5064 4.9985 S 0 0 0 0 0 0 -0.5872 3.8560 2.5937 C 0 0 0 0 0 0 -1.7274 2.6596 0.7679 C 0 0 0 0 0 0 4.5430 -1.5161 -1.3413 H 0 0 0 0 0 0 4.5238 -1.4319 -3.1026 H 0 0 0 0 0 0 6.0072 -1.0799 -2.2176 H 0 0 0 0 0 0 5.7029 3.3851 -4.7271 H 0 0 0 0 0 0 5.1531 5.7829 -4.4313 H 0 0 0 0 0 0 3.7866 6.5114 -2.4881 H 0 0 0 0 0 0 2.9582 4.8928 -0.8738 H 0 0 0 0 0 0 2.8215 0.5272 0.9092 H 0 0 0 0 0 0 1.8440 2.1529 2.9750 H 0 0 0 0 0 0 1.7210 0.4232 2.8476 H 0 0 0 0 0 0 -2.4732 -0.1796 2.6040 H 0 0 0 0 0 0 -3.3273 -0.5262 5.0003 H 0 0 0 0 0 0 -1.7931 0.6822 6.7992 H 0 0 0 0 0 0 0.3342 3.9388 3.1707 H 0 0 0 0 0 0 -1.4191 3.7302 3.2885 H 0 0 0 0 0 0 -0.7263 4.8069 2.0775 H 0 0 0 0 0 0 -1.9403 3.6230 0.3021 H 0 0 0 0 0 0 -1.5964 1.9350 -0.0370 H 0 0 0 0 0 0 -2.5996 2.3671 1.3547 H 0 0 0 0 0 0 -0.5145 2.7430 1.6146 N 0 3 0 0 0 0 0.2566 3.0037 0.9876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 45 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 45 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03607127 > 17_S_45_19_16_18 > 53.1843 > 6.34047e-05 > 1 > 17_S_45_19_16_18 > 17_S_45_19_16_18 > ZINC03607127-1393 $$$$ ZINC03607422 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.5060 -1.7132 -8.5387 C 0 0 0 0 0 0 1.6450 -2.5301 -7.7823 C 0 0 0 0 0 0 1.0889 -2.0489 -6.5810 C 0 0 0 0 0 0 1.3897 -0.7425 -6.1300 C 0 0 0 0 0 0 2.2559 0.0714 -6.8940 C 0 0 0 0 0 0 2.8111 -0.4132 -8.0942 C 0 0 0 0 0 0 0.8254 -0.2236 -4.8673 C 0 0 0 0 0 0 0.6141 -1.0398 -3.8148 C 0 0 0 0 0 0 -0.0036 -0.6085 -2.4936 C 0 0 0 0 0 0 -0.5903 1.4982 -3.6272 C 0 0 0 0 0 0 0.3892 1.2322 -4.7827 C 0 0 0 0 0 0 -0.8788 1.3207 -1.1789 C 0 0 0 0 0 0 -0.1693 0.9874 0.1436 C 0 0 0 0 0 0 -0.8722 1.5392 1.3916 C 0 0 0 0 0 0 0.1068 1.0480 2.8511 S 0 0 0 0 0 0 0.0509 -0.4192 2.8935 O 0 0 0 0 0 0 1.4014 1.7270 2.7086 O 0 0 0 0 0 0 -0.7701 1.7211 4.2592 C 0 0 0 0 0 0 -0.4801 3.0271 4.7005 C 0 0 0 0 0 0 -1.2020 3.5725 5.7815 C 0 0 0 0 0 0 -2.2123 2.8139 6.4076 C 0 0 0 0 0 0 -2.5037 1.5101 5.9568 C 0 0 0 0 0 0 -1.7837 0.9617 4.8761 C 0 0 0 0 0 0 2.9327 -2.0841 -9.4604 H 0 0 0 0 0 0 1.4105 -3.5272 -8.1279 H 0 0 0 0 0 0 0.4219 -2.6934 -6.0279 H 0 0 0 0 0 0 2.5124 1.0692 -6.5710 H 0 0 0 0 0 0 3.4748 0.2110 -8.6761 H 0 0 0 0 0 0 0.8900 -2.0846 -3.8780 H 0 0 0 0 0 0 0.6141 -1.0118 -1.6900 H 0 0 0 0 0 0 -0.9885 -1.0717 -2.4105 H 0 0 0 0 0 0 -1.5769 1.0997 -3.8738 H 0 0 0 0 0 0 -0.7097 2.5764 -3.5061 H 0 0 0 0 0 0 -0.1032 1.5022 -5.7191 H 0 0 0 0 0 0 1.2750 1.8645 -4.7049 H 0 0 0 0 0 0 -1.8790 0.8833 -1.1976 H 0 0 0 0 0 0 -1.0141 2.4028 -1.2275 H 0 0 0 0 0 0 -0.0779 -0.0931 0.2636 H 0 0 0 0 0 0 0.8513 1.3750 0.1227 H 0 0 0 0 0 0 -0.9309 2.6274 1.4037 H 0 0 0 0 0 0 -1.8733 1.1315 1.5318 H 0 0 0 0 0 0 0.3009 3.5978 4.2184 H 0 0 0 0 0 0 -0.9783 4.5693 6.1356 H 0 0 0 0 0 0 -2.7613 3.2312 7.2408 H 0 0 0 0 0 0 -3.2749 0.9304 6.4448 H 0 0 0 0 0 0 -1.9946 -0.0393 4.5275 H 0 0 0 0 0 0 -0.1053 0.8743 -2.3700 N 0 3 1 0 0 0 0.8394 1.2149 -2.2464 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 47 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03607422 > 47_S_9_12_10_48 > 21.6534 > 7.86633e-05 > 1 > 47_S_9_12_10_48 > 47_S_9_12_10_48 > ZINC03607422-1394 $$$$ ZINC03607676 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.2229 4.2827 -5.4296 C 0 0 0 0 0 0 -4.6806 4.1280 -5.4693 C 0 0 1 0 0 0 -4.4847 3.3061 -6.1609 H 0 0 0 0 0 0 -3.9746 5.4035 -6.0089 C 0 0 1 0 0 0 -2.9465 5.1676 -6.2899 H 0 0 0 0 0 0 -4.6244 6.0080 -7.2452 C 0 0 0 0 0 0 -5.5446 7.0762 -7.1440 C 0 0 0 0 0 0 -6.1390 7.6187 -8.3003 C 0 0 0 0 0 0 -5.8207 7.1023 -9.5800 C 0 0 0 0 0 0 -4.9019 6.0396 -9.6730 C 0 0 0 0 0 0 -4.3062 5.4950 -8.5199 C 0 0 0 0 0 0 -6.3525 7.5680 -10.7611 O 0 0 0 0 0 0 -7.2608 8.6589 -10.7078 C 0 0 0 0 0 0 -3.8922 6.3116 -4.9249 O 0 0 0 0 0 0 -2.7857 3.0454 -4.2560 C 0 0 0 0 0 0 -1.9891 3.1134 -2.9422 C 0 0 0 0 0 0 -2.8621 2.8852 -1.7163 C 0 0 0 0 0 0 -4.2030 2.9292 -1.8108 C 0 0 0 0 0 0 -4.9555 3.2328 -3.0974 C 0 0 0 0 0 0 -2.1534 2.5954 -0.3999 C 0 0 0 0 0 0 -0.8270 3.3155 -0.2354 C 0 0 0 0 0 0 0.3902 2.6207 -0.4035 C 0 0 0 0 0 0 1.6162 3.2987 -0.2609 C 0 0 0 0 0 0 1.6310 4.6713 0.0526 C 0 0 0 0 0 0 0.4189 5.3663 0.2264 C 0 0 0 0 0 0 -0.8081 4.6901 0.0837 C 0 0 0 0 0 0 -6.5306 5.1148 -4.7947 H 0 0 0 0 0 0 -6.6264 4.4767 -6.4244 H 0 0 0 0 0 0 -6.7276 3.3800 -5.0859 H 0 0 0 0 0 0 -5.8153 7.4862 -6.1814 H 0 0 0 0 0 0 -6.8394 8.4320 -8.1815 H 0 0 0 0 0 0 -4.6530 5.6433 -10.6476 H 0 0 0 0 0 0 -3.6023 4.6831 -8.6327 H 0 0 0 0 0 0 -8.1558 8.4056 -10.1381 H 0 0 0 0 0 0 -6.7950 9.5456 -10.2757 H 0 0 0 0 0 0 -7.5766 8.9136 -11.7196 H 0 0 0 0 0 0 -3.5838 7.1446 -5.2691 H 0 0 0 0 0 0 -2.1604 3.4255 -5.0641 H 0 0 0 0 0 0 -3.0084 2.0052 -4.5021 H 0 0 0 0 0 0 -1.5034 4.0861 -2.8438 H 0 0 0 0 0 0 -1.1903 2.3698 -2.9631 H 0 0 0 0 0 0 -4.8087 2.7377 -0.9342 H 0 0 0 0 0 0 -5.7459 3.9435 -2.8522 H 0 0 0 0 0 0 -5.4265 2.3120 -3.4453 H 0 0 0 0 0 0 -1.9771 1.5204 -0.3376 H 0 0 0 0 0 0 -2.8006 2.8430 0.4433 H 0 0 0 0 0 0 0.3945 1.5658 -0.6380 H 0 0 0 0 0 0 2.5480 2.7648 -0.3841 H 0 0 0 0 0 0 2.5729 5.1887 0.1692 H 0 0 0 0 0 0 0.4333 6.4174 0.4780 H 0 0 0 0 0 0 -1.7318 5.2316 0.2276 H 0 0 0 0 0 0 -4.0608 3.8021 -4.1474 N 0 3 2 0 0 0 -3.8163 4.7420 -3.8367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03607676 > 2_S_52_4_1_3 > 4_R_14_2_6_5 > 52_R_2_19_15_53 > 35.1283 > 0.000139306 > 1 > 2_S_52_4_1_3 > 4_R_14_2_6_5 > 52_R_2_19_15_53 > 2_S_52_4_1_3 > 4_R_14_2_6_5 > 52_R_2_19_15_53 > ZINC03607676-1395 $$$$ ZINC03607821 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.5706 -8.5110 7.2444 C 0 0 0 0 0 0 -3.1445 -7.1561 7.2135 O 0 0 0 0 0 0 -2.0599 -6.8312 6.4303 C 0 0 0 0 0 0 -1.6532 -5.4810 6.4428 C 0 0 0 0 0 0 -0.5549 -5.0481 5.6751 C 0 0 0 0 0 0 0.1455 -5.9849 4.8860 C 0 0 0 0 0 0 -0.2457 -7.3393 4.8568 C 0 0 0 0 0 0 -1.3465 -7.7597 5.6294 C 0 0 0 0 0 0 1.2990 -5.5513 4.0690 C 0 0 0 0 0 0 1.1591 -4.4119 3.4622 N 0 0 0 0 0 0 2.1090 -3.8338 2.6528 N 0 0 0 0 0 0 2.7165 -4.4350 1.5957 C 0 0 0 0 0 0 3.3022 -3.7756 0.7362 O 0 0 0 0 0 0 2.6446 -5.9554 1.4518 C 0 0 0 0 0 0 3.1701 -6.6055 2.7204 C 0 0 0 0 0 0 2.5216 -6.3852 3.9621 C 0 0 0 0 0 0 3.0459 -6.9907 5.1269 C 0 0 0 0 0 0 4.1921 -7.8051 5.0604 C 0 0 0 0 0 0 4.8278 -8.0234 3.8252 C 0 0 0 0 0 0 4.3186 -7.4248 2.6584 C 0 0 0 0 0 0 2.2279 -2.3842 2.8186 C 0 0 0 0 0 0 1.2742 -1.6321 1.8640 C 0 0 0 0 0 0 0.1862 0.5437 1.4535 C 0 0 0 0 0 0 0.3315 2.0725 1.5708 C 0 0 0 0 0 0 1.5080 2.4747 0.8847 O 0 0 0 0 0 0 2.6917 1.9157 1.4361 C 0 0 0 0 0 0 2.6215 0.3815 1.3206 C 0 0 0 0 0 0 -3.8858 -8.8527 6.2576 H 0 0 0 0 0 0 -2.7856 -9.1679 7.6216 H 0 0 0 0 0 0 -4.4263 -8.6038 7.9132 H 0 0 0 0 0 0 -2.1944 -4.7734 7.0541 H 0 0 0 0 0 0 -0.2579 -4.0106 5.7052 H 0 0 0 0 0 0 0.2853 -8.0590 4.2496 H 0 0 0 0 0 0 -1.6253 -8.8018 5.5901 H 0 0 0 0 0 0 1.6161 -6.2645 1.2639 H 0 0 0 0 0 0 3.2324 -6.2673 0.5878 H 0 0 0 0 0 0 2.5682 -6.8372 6.0845 H 0 0 0 0 0 0 4.5826 -8.2652 5.9572 H 0 0 0 0 0 0 5.7073 -8.6501 3.7729 H 0 0 0 0 0 0 4.8195 -7.5982 1.7161 H 0 0 0 0 0 0 3.2678 -2.0960 2.6561 H 0 0 0 0 0 0 2.0114 -2.1196 3.8551 H 0 0 0 0 0 0 0.2544 -1.9342 2.1102 H 0 0 0 0 0 0 1.4322 -1.9336 0.8268 H 0 0 0 0 0 0 -0.7008 0.2200 2.0012 H 0 0 0 0 0 0 0.0257 0.2736 0.4074 H 0 0 0 0 0 0 -0.5290 2.5696 1.1210 H 0 0 0 0 0 0 0.3724 2.3895 2.6144 H 0 0 0 0 0 0 2.8125 2.2305 2.4741 H 0 0 0 0 0 0 3.5533 2.2967 0.8863 H 0 0 0 0 0 0 3.5185 -0.0502 1.7654 H 0 0 0 0 0 0 2.6325 0.0986 0.2656 H 0 0 0 0 0 0 1.3933 -0.1536 1.9711 N 0 3 0 0 0 0 1.4502 0.0615 2.9575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03607821 > 71.1853 > 7.76721e-05 > 1 > ZINC03607821-1396 $$$$ ZINC03609005 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.2851 3.3131 -4.9995 C 0 0 0 0 0 0 -1.6228 2.9002 -3.7006 C 0 0 0 0 0 0 -1.6614 3.6585 -2.5940 C 0 0 0 0 0 0 -1.0299 3.2610 -1.2720 C 0 0 0 0 0 0 -0.0151 1.3403 -2.4729 C 0 0 2 0 0 0 0.8736 1.9589 -2.6177 H 0 0 0 0 0 0 -0.9266 1.5548 -3.7050 C 0 0 0 0 0 0 0.4448 -0.1126 -2.3835 C 0 0 0 0 0 0 -0.4892 -1.1700 -2.2908 C 0 0 0 0 0 0 -0.0490 -2.5032 -2.1768 C 0 0 0 0 0 0 1.3347 -2.8024 -2.1518 C 0 0 0 0 0 0 2.2590 -1.7450 -2.2461 C 0 0 0 0 0 0 1.8240 -0.4118 -2.3631 C 0 0 0 0 0 0 1.8540 -4.0716 -2.0371 O 0 0 0 0 0 0 0.9548 -5.1716 -2.0282 C 0 0 0 0 0 0 0.1033 1.4757 0.0328 C 0 0 0 0 0 0 -0.6550 1.8033 1.3327 C 0 0 0 0 0 0 0.0579 1.2761 2.5972 C 0 0 0 0 0 0 -0.7025 1.5974 3.8930 C 0 0 0 0 0 0 -1.7618 2.2195 3.8177 O 0 0 0 0 0 0 -0.1119 1.1349 5.1817 C 0 0 0 0 0 0 1.1083 0.4162 5.2381 C 0 0 0 0 0 0 1.6322 -0.0033 6.4779 C 0 0 0 0 0 0 0.9478 0.2880 7.6717 C 0 0 0 0 0 0 -0.2636 1.0005 7.6274 C 0 0 0 0 0 0 -0.7904 1.4214 6.3899 C 0 0 0 0 0 0 1.4548 -0.1168 8.8583 F 0 0 0 0 0 0 -3.0437 2.5860 -5.2922 H 0 0 0 0 0 0 -2.7704 4.2867 -4.9150 H 0 0 0 0 0 0 -1.5496 3.3765 -5.8027 H 0 0 0 0 0 0 -2.1552 4.6222 -2.6199 H 0 0 0 0 0 0 -1.7513 3.4986 -0.4894 H 0 0 0 0 0 0 -0.1522 3.8889 -1.1085 H 0 0 0 0 0 0 -0.3343 1.4522 -4.6164 H 0 0 0 0 0 0 -1.7080 0.7967 -3.7642 H 0 0 0 0 0 0 -1.5530 -0.9827 -2.3085 H 0 0 0 0 0 0 -0.7914 -3.2852 -2.1116 H 0 0 0 0 0 0 3.3171 -1.9685 -2.2342 H 0 0 0 0 0 0 2.5675 0.3693 -2.4400 H 0 0 0 0 0 0 0.3565 -5.2063 -2.9398 H 0 0 0 0 0 0 1.5232 -6.1001 -1.9730 H 0 0 0 0 0 0 0.2932 -5.1393 -1.1617 H 0 0 0 0 0 0 0.3246 0.4085 0.0645 H 0 0 0 0 0 0 1.0678 1.9870 0.0209 H 0 0 0 0 0 0 -0.7796 2.8820 1.4404 H 0 0 0 0 0 0 -1.6588 1.3753 1.2911 H 0 0 0 0 0 0 0.1781 0.1941 2.5357 H 0 0 0 0 0 0 1.0553 1.7100 2.6729 H 0 0 0 0 0 0 1.6643 0.1721 4.3460 H 0 0 0 0 0 0 2.5622 -0.5515 6.5225 H 0 0 0 0 0 0 -0.7861 1.2221 8.5468 H 0 0 0 0 0 0 -1.7236 1.9682 6.3769 H 0 0 0 0 0 0 -0.6628 1.8134 -1.2083 N 0 3 1 0 0 0 -1.5297 1.2976 -1.1558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 53 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03609005 > 5_R_53_8_7_6 > 53_S_5_4_16_54 > 49.6547 > 9.26974e-05 > 1 > 5_R_53_8_7_6 > 53_S_5_4_16_54 > 5_R_53_8_7_6 > 53_S_5_4_16_54 > ZINC03609005-1397 $$$$ ZINC03609298 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.0772 0.9325 1.9699 C 0 0 0 0 0 0 4.9548 0.9185 0.9254 C 0 0 0 0 0 0 4.4563 -0.5085 0.6204 C 0 0 0 0 0 0 3.3320 -0.6101 -0.4518 C 0 0 1 0 0 0 3.8677 -0.3208 -1.8664 C 0 0 0 0 0 0 4.5642 -1.6170 -2.2784 C 0 0 0 0 0 0 2.8944 -2.0814 -0.6306 C 0 0 0 0 0 0 4.6338 -3.8241 -1.0829 C 0 0 0 0 0 0 5.2183 -4.7285 -2.1838 C 0 0 0 0 0 0 6.1357 -3.9625 -2.9463 O 0 0 0 0 0 0 6.7524 -4.5603 -4.0236 C 0 0 0 0 0 0 6.5701 -5.9156 -4.4016 C 0 0 0 0 0 0 7.2418 -6.4368 -5.5248 C 0 0 0 0 0 0 8.1003 -5.6172 -6.2802 C 0 0 0 0 0 0 8.2895 -4.2735 -5.9099 C 0 0 0 0 0 0 7.6187 -3.7515 -4.7875 C 0 0 0 0 0 0 2.1474 0.2670 -0.0280 C 0 0 0 0 0 0 1.3191 -0.1298 1.0487 C 0 0 0 0 0 0 0.2341 0.6727 1.4519 C 0 0 0 0 0 0 -0.0346 1.8847 0.7900 C 0 0 0 0 0 0 0.7912 2.2967 -0.2722 C 0 0 0 0 0 0 1.8760 1.4967 -0.6741 C 0 0 0 0 0 0 0.5559 3.4697 -0.9229 O 0 0 0 0 0 0 6.4053 1.9532 2.1713 H 0 0 0 0 0 0 5.7457 0.5042 2.9165 H 0 0 0 0 0 0 6.9477 0.3695 1.6318 H 0 0 0 0 0 0 5.3163 1.4028 0.0186 H 0 0 0 0 0 0 4.1338 1.5366 1.2924 H 0 0 0 0 0 0 4.0906 -0.9333 1.5568 H 0 0 0 0 0 0 5.3129 -1.1224 0.3445 H 0 0 0 0 0 0 3.0380 -0.1490 -2.5552 H 0 0 0 0 0 0 4.5190 0.5514 -1.9288 H 0 0 0 0 0 0 4.5942 -1.7386 -3.3626 H 0 0 0 0 0 0 5.5981 -1.5963 -1.9283 H 0 0 0 0 0 0 2.8382 -2.6203 0.3168 H 0 0 0 0 0 0 1.8918 -2.1115 -1.0628 H 0 0 0 0 0 0 5.4298 -3.4373 -0.4443 H 0 0 0 0 0 0 4.0101 -4.4522 -0.4447 H 0 0 0 0 0 0 5.7342 -5.5747 -1.7263 H 0 0 0 0 0 0 4.4190 -5.1212 -2.8148 H 0 0 0 0 0 0 5.9285 -6.5879 -3.8534 H 0 0 0 0 0 0 7.1028 -7.4705 -5.8091 H 0 0 0 0 0 0 8.6171 -6.0198 -7.1406 H 0 0 0 0 0 0 8.9530 -3.6444 -6.4866 H 0 0 0 0 0 0 7.7786 -2.7189 -4.5132 H 0 0 0 0 0 0 1.5095 -1.0450 1.5898 H 0 0 0 0 0 0 -0.3924 0.3637 2.2768 H 0 0 0 0 0 0 -0.8691 2.4919 1.1104 H 0 0 0 0 0 0 2.4964 1.8603 -1.4795 H 0 0 0 0 0 0 -0.1580 3.9770 -0.5656 H 0 0 0 0 0 0 3.8030 -2.7112 -1.6242 N 0 3 2 0 0 0 3.1976 -3.1042 -2.3328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 51 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03609298 > 4_S_7_17_5_3 > 51_R_8_7_6_52 > 62.134 > 8.62898e-05 > 1 > 4_S_7_17_5_3 > 51_R_8_7_6_52 > 4_S_7_17_5_3 > 51_R_8_7_6_52 > ZINC03609298-1398 $$$$ ZINC03609611 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 6.2758 5.8042 5.0486 C 0 0 0 0 0 0 5.9028 4.3953 3.0217 C 0 0 2 0 0 0 6.4021 3.6022 3.5820 H 0 0 0 0 0 0 6.8743 5.1217 2.0702 C 0 0 0 0 0 0 6.3609 6.5737 2.0325 C 0 0 0 0 0 0 5.1348 6.5718 2.9669 C 0 0 1 0 0 0 5.0155 7.5274 3.4817 H 0 0 0 0 0 0 3.8351 6.2293 2.2046 C 0 0 0 0 0 0 3.9425 4.8881 1.4402 C 0 0 0 0 0 0 4.6912 3.8077 2.2601 C 0 0 0 0 0 0 2.6160 4.4584 1.1910 O 0 0 0 0 0 0 2.4055 3.6769 0.0143 C 0 0 2 0 0 0 3.1186 2.8513 0.0345 H 0 0 0 0 0 0 2.6239 4.4785 -1.2617 C 0 0 0 0 0 0 3.5944 4.0475 -2.1927 C 0 0 0 0 0 0 3.8418 4.7921 -3.3609 C 0 0 0 0 0 0 3.1177 5.9727 -3.6043 C 0 0 0 0 0 0 2.1425 6.4015 -2.6846 C 0 0 0 0 0 0 1.8830 5.6605 -1.5120 C 0 0 0 0 0 0 0.8236 6.1376 -0.6087 C 0 0 0 0 0 0 -0.0489 5.3988 0.1093 C 0 0 0 0 0 0 -0.1354 3.9216 0.0941 C 0 0 0 0 0 0 1.0086 3.0841 0.0285 C 0 0 0 0 0 0 0.8548 1.6805 -0.0151 C 0 0 0 0 0 0 -0.4265 1.1011 0.0161 C 0 0 0 0 0 0 -1.5630 1.9242 0.0903 C 0 0 0 0 0 0 -1.4163 3.3232 0.1274 C 0 0 0 0 0 0 -0.8787 6.1087 1.0252 C 0 0 0 0 0 0 -1.5027 6.7131 1.7889 N 0 0 0 0 0 0 5.8332 6.5974 5.6531 H 0 0 0 0 0 0 6.4193 4.9385 5.6968 H 0 0 0 0 0 0 7.2590 6.1430 4.7185 H 0 0 0 0 0 0 7.8914 5.0965 2.4654 H 0 0 0 0 0 0 6.9089 4.6645 1.0794 H 0 0 0 0 0 0 6.1143 6.9050 1.0218 H 0 0 0 0 0 0 7.1300 7.2511 2.4079 H 0 0 0 0 0 0 3.5789 7.0262 1.5039 H 0 0 0 0 0 0 3.0038 6.1835 2.9107 H 0 0 0 0 0 0 4.4797 5.0751 0.5089 H 0 0 0 0 0 0 4.0031 3.3503 2.9734 H 0 0 0 0 0 0 5.0124 2.9997 1.6006 H 0 0 0 0 0 0 4.1548 3.1408 -2.0179 H 0 0 0 0 0 0 4.5814 4.4560 -4.0742 H 0 0 0 0 0 0 3.2995 6.5431 -4.5045 H 0 0 0 0 0 0 1.5795 7.2999 -2.8956 H 0 0 0 0 0 0 0.7924 7.2095 -0.4709 H 0 0 0 0 0 0 1.7199 1.0365 -0.0719 H 0 0 0 0 0 0 -0.5392 0.0265 -0.0185 H 0 0 0 0 0 0 -2.5499 1.4833 0.1117 H 0 0 0 0 0 0 -2.3063 3.9358 0.1714 H 0 0 0 0 0 0 5.3903 5.4617 3.9081 N 0 3 0 0 0 0 4.5075 5.1628 4.3026 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 51 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 51 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 3 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03609611 > 2_R_51_10_4_3 > 6_S_51_8_5_7 > 12_R_11_23_14_13 > 96.032 > 6.67198e-05 > 1 > 2_R_51_10_4_3 > 6_S_51_8_5_7 > 12_R_11_23_14_13 > 2_R_51_10_4_3 > 6_S_51_8_5_7 > 12_R_11_23_14_13 > ZINC03609611-1399 $$$$ ZINC03610767 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.6834 6.9550 2.4290 C 0 0 0 0 0 0 6.6332 6.5638 0.9650 C 0 0 0 0 0 0 7.8124 6.5704 0.1906 C 0 0 0 0 0 0 7.7686 6.2105 -1.1699 C 0 0 0 0 0 0 6.5460 5.8405 -1.7613 C 0 0 0 0 0 0 5.3674 5.8310 -0.9909 C 0 0 0 0 0 0 5.4046 6.1977 0.3727 C 0 0 0 0 0 0 4.2648 6.1831 1.1371 O 0 0 0 0 0 0 3.1835 6.8935 0.6817 C 0 0 0 0 0 0 3.2542 8.2954 0.5457 C 0 0 0 0 0 0 2.1406 9.0169 0.0782 C 0 0 0 0 0 0 0.9532 8.3366 -0.2498 C 0 0 0 0 0 0 0.8769 6.9369 -0.1097 C 0 0 0 0 0 0 1.9949 6.2030 0.3606 C 0 0 0 0 0 0 2.0084 4.8354 0.5300 O 0 0 0 0 0 0 0.8796 4.0853 0.1200 C 0 0 0 0 0 0 1.2364 2.6213 0.4091 C 0 0 1 0 0 0 1.6026 2.5380 1.4344 H 0 0 0 0 0 0 0.0663 1.6486 0.1822 C 0 0 0 0 0 0 -0.1951 -0.6258 -0.7980 C 0 0 0 0 0 0 0.4787 -2.0054 -0.9170 C 0 0 0 0 0 0 0.6423 -2.5508 0.3857 O 0 0 0 0 0 0 1.4901 -1.7651 1.2133 C 0 0 0 0 0 0 0.8473 -0.3796 1.4072 C 0 0 0 0 0 0 2.2652 2.2285 -0.4844 O 0 0 0 0 0 0 6.3409 6.1287 3.0521 H 0 0 0 0 0 0 7.6942 7.2201 2.7398 H 0 0 0 0 0 0 6.0357 7.8127 2.6121 H 0 0 0 0 0 0 8.7561 6.8539 0.6344 H 0 0 0 0 0 0 8.6742 6.2212 -1.7599 H 0 0 0 0 0 0 6.5133 5.5685 -2.8063 H 0 0 0 0 0 0 4.4315 5.5508 -1.4500 H 0 0 0 0 0 0 4.1678 8.8150 0.7968 H 0 0 0 0 0 0 2.1988 10.0911 -0.0279 H 0 0 0 0 0 0 0.0983 8.8929 -0.6078 H 0 0 0 0 0 0 -0.0530 6.4554 -0.3678 H 0 0 0 0 0 0 0.6580 4.2404 -0.9378 H 0 0 0 0 0 0 0.0061 4.3798 0.7045 H 0 0 0 0 0 0 -0.4196 1.9111 -0.7596 H 0 0 0 0 0 0 -0.6937 1.7421 0.9601 H 0 0 0 0 0 0 -1.2070 -0.7410 -0.4048 H 0 0 0 0 0 0 -0.2870 -0.1813 -1.7907 H 0 0 0 0 0 0 1.4433 -1.9334 -1.4228 H 0 0 0 0 0 0 -0.1415 -2.6793 -1.5093 H 0 0 0 0 0 0 2.4848 -1.6830 0.7713 H 0 0 0 0 0 0 1.6096 -2.2646 2.1755 H 0 0 0 0 0 0 1.5054 0.2416 2.0163 H 0 0 0 0 0 0 -0.0900 -0.4838 1.9571 H 0 0 0 0 0 0 2.9184 2.9260 -0.4716 H 0 0 0 0 0 0 0.5921 0.2644 0.0925 N 0 3 0 0 0 0 1.4947 0.4361 -0.3501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 50 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03610767 > 17_R_25_16_19_18 > 46.2065 > 6.76779e-05 > 1 > 17_R_25_16_19_18 > 17_R_25_16_19_18 > ZINC03610767-1400 $$$$ ZINC03610770 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.8738 -0.2238 -8.0987 C 0 0 0 0 0 0 -3.4955 1.2110 -7.7874 C 0 0 0 0 0 0 -4.1757 2.2742 -8.4178 C 0 0 0 0 0 0 -3.8252 3.6077 -8.1326 C 0 0 0 0 0 0 -2.7946 3.8839 -7.2145 C 0 0 0 0 0 0 -2.1148 2.8253 -6.5822 C 0 0 0 0 0 0 -2.4579 1.4856 -6.8697 C 0 0 0 0 0 0 -1.8095 0.4453 -6.2525 O 0 0 0 0 0 0 -0.4412 0.4067 -6.3395 C 0 0 0 0 0 0 0.1927 0.2640 -7.5912 C 0 0 0 0 0 0 1.5967 0.2234 -7.6715 C 0 0 0 0 0 0 2.3681 0.3215 -6.4987 C 0 0 0 0 0 0 1.7383 0.4583 -5.2460 C 0 0 0 0 0 0 0.3241 0.4998 -5.1568 C 0 0 0 0 0 0 -0.3748 0.6296 -3.9761 O 0 0 0 0 0 0 0.3467 0.7952 -2.7695 C 0 0 0 0 0 0 -0.7189 0.9212 -1.6723 C 0 0 1 0 0 0 -1.4429 0.1112 -1.7828 H 0 0 0 0 0 0 -0.1376 0.9304 -0.2485 C 0 0 0 0 0 0 -0.5825 2.2129 1.8363 C 0 0 0 0 0 0 -1.6878 2.8882 2.6676 C 0 0 0 0 0 0 -2.7319 1.8669 3.1401 C 0 0 0 0 0 0 -3.2886 1.0866 1.9413 C 0 0 0 0 0 0 -2.1561 0.4386 1.1258 C 0 0 0 0 0 0 -1.3823 2.1622 -1.8336 O 0 0 0 0 0 0 -4.2011 -0.7327 -7.1920 H 0 0 0 0 0 0 -4.6811 -0.2770 -8.8296 H 0 0 0 0 0 0 -3.0149 -0.7610 -8.5016 H 0 0 0 0 0 0 -4.9680 2.0733 -9.1248 H 0 0 0 0 0 0 -4.3469 4.4186 -8.6211 H 0 0 0 0 0 0 -2.5246 4.9076 -6.9995 H 0 0 0 0 0 0 -1.3224 3.0420 -5.8819 H 0 0 0 0 0 0 -0.4021 0.1905 -8.4903 H 0 0 0 0 0 0 2.0796 0.1174 -8.6328 H 0 0 0 0 0 0 3.4466 0.2899 -6.5628 H 0 0 0 0 0 0 2.3668 0.5271 -4.3723 H 0 0 0 0 0 0 0.9902 1.6767 -2.8045 H 0 0 0 0 0 0 0.9696 -0.0823 -2.5875 H 0 0 0 0 0 0 0.2171 -0.0580 0.0493 H 0 0 0 0 0 0 0.7343 1.5874 -0.2415 H 0 0 0 0 0 0 0.0034 1.5413 2.4668 H 0 0 0 0 0 0 0.1020 2.9801 1.4696 H 0 0 0 0 0 0 -2.1755 3.6664 2.0774 H 0 0 0 0 0 0 -1.2496 3.3947 3.5296 H 0 0 0 0 0 0 -3.5417 2.3733 3.6688 H 0 0 0 0 0 0 -2.2826 1.1783 3.8581 H 0 0 0 0 0 0 -3.8719 1.7548 1.3048 H 0 0 0 0 0 0 -3.9835 0.3201 2.2896 H 0 0 0 0 0 0 -2.5869 -0.0635 0.2585 H 0 0 0 0 0 0 -1.6634 -0.3320 1.7219 H 0 0 0 0 0 0 -1.6079 2.2380 -2.7595 H 0 0 0 0 0 0 -1.1573 1.4536 0.6942 N 0 3 0 0 0 0 -1.6424 2.1212 0.0962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 52 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03610770 > 17_R_25_16_19_18 > 42.5605 > 0.000117888 > 1 > 17_R_25_16_19_18 > 17_R_25_16_19_18 > ZINC03610770-1401 $$$$ ZINC03610775 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.5523 -1.2637 -6.9678 C 0 0 0 0 0 0 -3.0316 0.0770 -6.4881 C 0 0 0 0 0 0 -3.5723 1.2722 -7.0073 C 0 0 0 0 0 0 -3.0893 2.5189 -6.5656 C 0 0 0 0 0 0 -2.0652 2.5758 -5.6016 C 0 0 0 0 0 0 -1.5244 1.3849 -5.0801 C 0 0 0 0 0 0 -2.0006 0.1316 -5.5245 C 0 0 0 0 0 0 -1.4884 -1.0359 -5.0166 O 0 0 0 0 0 0 -0.1305 -1.2172 -5.0830 C 0 0 0 0 0 0 0.5217 -1.2900 -6.3314 C 0 0 0 0 0 0 1.9146 -1.4782 -6.3908 C 0 0 0 0 0 0 2.6562 -1.5980 -5.2010 C 0 0 0 0 0 0 2.0075 -1.5317 -3.9522 C 0 0 0 0 0 0 0.6042 -1.3425 -3.8840 C 0 0 0 0 0 0 -0.1116 -1.2671 -2.7087 O 0 0 0 0 0 0 0.5858 -1.3301 -1.4784 C 0 0 0 0 0 0 -0.4925 -1.2130 -0.3929 C 0 0 1 0 0 0 -1.3009 -1.9146 -0.6104 H 0 0 0 0 0 0 0.0410 -1.4418 1.0300 C 0 0 0 0 0 0 -2.1431 -1.8356 2.2034 C 0 0 0 0 0 0 -2.6815 -1.4694 3.5844 C 0 0 0 0 0 0 -1.4148 -1.1637 4.3805 C 0 0 0 0 0 0 -0.4337 -0.5939 3.3463 C 0 0 0 0 0 0 -1.0036 0.1077 -0.4114 O 0 0 0 0 0 0 -3.9613 -1.8305 -6.1313 H 0 0 0 0 0 0 -4.3369 -1.1459 -7.7156 H 0 0 0 0 0 0 -2.7439 -1.8448 -7.4122 H 0 0 0 0 0 0 -4.3584 1.2400 -7.7482 H 0 0 0 0 0 0 -3.5044 3.4317 -6.9692 H 0 0 0 0 0 0 -1.6933 3.5331 -5.2664 H 0 0 0 0 0 0 -0.7364 1.4335 -4.3439 H 0 0 0 0 0 0 -0.0500 -1.1961 -7.2435 H 0 0 0 0 0 0 2.4120 -1.5301 -7.3492 H 0 0 0 0 0 0 3.7264 -1.7427 -5.2491 H 0 0 0 0 0 0 2.6132 -1.6308 -3.0654 H 0 0 0 0 0 0 1.3253 -0.5312 -1.3947 H 0 0 0 0 0 0 1.0999 -2.2891 -1.3935 H 0 0 0 0 0 0 0.3056 -2.4870 1.1994 H 0 0 0 0 0 0 0.9566 -0.8601 1.1547 H 0 0 0 0 0 0 -2.8867 -1.6944 1.4169 H 0 0 0 0 0 0 -1.8428 -2.8853 2.1974 H 0 0 0 0 0 0 -3.2827 -2.2636 4.0309 H 0 0 0 0 0 0 -3.3078 -0.5773 3.5204 H 0 0 0 0 0 0 -1.0139 -2.0881 4.8009 H 0 0 0 0 0 0 -1.5956 -0.4807 5.2126 H 0 0 0 0 0 0 0.5724 -0.9805 3.5203 H 0 0 0 0 0 0 -0.3827 0.4942 3.4152 H 0 0 0 0 0 0 -1.1868 0.3216 -1.3248 H 0 0 0 0 0 0 -0.9620 -0.9653 2.0113 N 0 3 0 0 0 0 -1.2985 -0.1143 1.5642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 49 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03610775 > 17_R_24_16_19_18 > 51.9216 > 6.44564e-05 > 1 > 17_R_24_16_19_18 > 17_R_24_16_19_18 > ZINC03610775-1402 $$$$ ZINC03613584 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.3837 2.8098 -1.8322 C 0 0 0 0 0 0 5.2919 2.6811 -4.0312 C 0 0 0 0 0 0 5.2210 0.7192 -2.5138 C 0 0 0 0 0 0 4.5573 0.2924 -1.1932 C 0 0 0 0 0 0 3.4280 1.1407 -1.0656 O 0 0 0 0 0 0 2.5503 0.8567 0.0250 C 0 0 1 0 0 0 2.1893 -0.1655 -0.1031 H 0 0 0 0 0 0 3.2226 0.9747 1.3887 C 0 0 0 0 0 0 3.2237 -0.1389 2.2567 C 0 0 0 0 0 0 3.8486 -0.0608 3.5151 C 0 0 0 0 0 0 4.4740 1.1337 3.9145 C 0 0 0 0 0 0 4.4704 2.2500 3.0577 C 0 0 0 0 0 0 3.8442 2.1830 1.7954 C 0 0 0 0 0 0 3.8652 3.3753 0.9368 C 0 0 0 0 0 0 2.8878 3.8123 0.1156 C 0 0 0 0 0 0 1.5502 3.1988 -0.0172 C 0 0 0 0 0 0 1.3587 1.7934 -0.0415 C 0 0 0 0 0 0 0.0558 1.2594 -0.1431 C 0 0 0 0 0 0 -1.0579 2.1143 -0.2318 C 0 0 0 0 0 0 -0.8734 3.5080 -0.2188 C 0 0 0 0 0 0 0.4228 4.0455 -0.1115 C 0 0 0 0 0 0 3.2830 4.7791 -0.8491 C 0 0 0 0 0 0 3.7378 5.4080 -1.7066 N 0 0 0 0 0 0 7.3623 2.5030 -2.2057 H 0 0 0 0 0 0 6.3346 3.8995 -1.8767 H 0 0 0 0 0 0 6.3184 2.5261 -0.7815 H 0 0 0 0 0 0 4.4193 2.3127 -4.5731 H 0 0 0 0 0 0 5.2562 3.7717 -4.0689 H 0 0 0 0 0 0 6.1864 2.3520 -4.5626 H 0 0 0 0 0 0 6.2062 0.2636 -2.6280 H 0 0 0 0 0 0 4.6061 0.3287 -3.3269 H 0 0 0 0 0 0 5.2384 0.4228 -0.3512 H 0 0 0 0 0 0 4.2649 -0.7585 -1.2279 H 0 0 0 0 0 0 2.7399 -1.0611 1.9678 H 0 0 0 0 0 0 3.8420 -0.9143 4.1793 H 0 0 0 0 0 0 4.9475 1.1968 4.8847 H 0 0 0 0 0 0 4.9432 3.1651 3.3863 H 0 0 0 0 0 0 4.8199 3.8806 0.8910 H 0 0 0 0 0 0 -0.1004 0.1902 -0.1560 H 0 0 0 0 0 0 -2.0548 1.7022 -0.3082 H 0 0 0 0 0 0 -1.7292 4.1659 -0.2834 H 0 0 0 0 0 0 0.5392 5.1203 -0.0888 H 0 0 0 0 0 0 5.2904 2.2020 -2.6285 N 0 3 0 0 0 0 4.4145 2.5227 -2.2278 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 43 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 3 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03613584 > 6_S_5_17_8_7 > 56.2215 > 6.94177e-05 > 1 > 6_S_5_17_8_7 > 6_S_5_17_8_7 > ZINC03613584-1403 $$$$ ZINC03613588 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.2090 0.3502 2.0678 C 0 0 0 0 0 0 8.8857 2.3633 3.4393 C 0 0 0 0 0 0 8.7862 2.5459 0.9819 C 0 0 0 0 0 0 7.9954 2.0887 -0.2638 C 0 0 0 0 0 0 6.6137 1.9355 0.0396 O 0 0 0 0 0 0 5.7971 3.0163 0.0232 C 0 0 0 0 0 0 6.2489 4.1568 -0.0600 O 0 0 0 0 0 0 4.3389 2.6793 0.1209 C 0 0 0 0 0 0 3.9396 1.3944 -0.0357 C 0 0 0 0 0 0 2.5663 0.8848 -0.1663 C 0 0 0 0 0 0 2.2872 -0.3862 0.3841 C 0 0 0 0 0 0 1.0104 -0.9638 0.2570 C 0 0 0 0 0 0 -0.0039 -0.2781 -0.4328 C 0 0 0 0 0 0 0.2604 0.9893 -0.9831 C 0 0 0 0 0 0 1.5341 1.5855 -0.8425 C 0 0 0 0 0 0 1.7340 2.9283 -1.4409 C 0 0 0 0 0 0 1.3746 3.1969 -2.5868 O 0 0 0 0 0 0 2.2147 3.9700 -0.5023 C 0 0 0 0 0 0 3.4076 3.8390 0.2638 C 0 0 0 0 0 0 3.6918 4.8503 1.2192 C 0 0 0 0 0 0 2.8716 5.9843 1.3604 C 0 0 0 0 0 0 1.7335 6.1299 0.5528 C 0 0 0 0 0 0 1.4072 5.1231 -0.3711 C 0 0 0 0 0 0 10.2949 0.4490 2.0153 H 0 0 0 0 0 0 8.9727 -0.2668 2.9367 H 0 0 0 0 0 0 8.8761 -0.1995 1.1866 H 0 0 0 0 0 0 8.3183 3.2896 3.5475 H 0 0 0 0 0 0 8.6462 1.7359 4.2997 H 0 0 0 0 0 0 9.9476 2.6115 3.4885 H 0 0 0 0 0 0 9.8522 2.5934 0.7526 H 0 0 0 0 0 0 8.4893 3.5697 1.2172 H 0 0 0 0 0 0 8.3735 1.1307 -0.6204 H 0 0 0 0 0 0 8.1348 2.7925 -1.0870 H 0 0 0 0 0 0 4.6770 0.6204 -0.1868 H 0 0 0 0 0 0 3.0563 -0.9370 0.9055 H 0 0 0 0 0 0 0.8091 -1.9379 0.6800 H 0 0 0 0 0 0 -0.9836 -0.7224 -0.5414 H 0 0 0 0 0 0 -0.5248 1.5106 -1.5146 H 0 0 0 0 0 0 4.5641 4.7798 1.8513 H 0 0 0 0 0 0 3.1197 6.7492 2.0825 H 0 0 0 0 0 0 1.1037 7.0033 0.6501 H 0 0 0 0 0 0 0.5143 5.2297 -0.9730 H 0 0 0 0 0 0 8.5509 1.6769 2.1674 N 0 3 0 0 0 0 7.5519 1.5089 2.1956 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 43 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03613588 > 73.7398 > 8.75607e-05 > 1 > ZINC03613588-1404 $$$$ ZINC03613668 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.5354 6.4348 2.3328 C 0 0 0 0 0 0 5.6692 4.9418 2.0093 C 0 0 1 0 0 0 6.1049 4.4250 2.8663 H 0 0 0 0 0 0 4.3737 4.3038 1.6985 C 0 0 0 0 0 0 3.4342 3.6373 1.2949 C 0 0 0 0 0 0 2.4290 2.7265 0.7233 C 0 0 0 0 0 0 2.2621 0.8994 -0.9518 C 0 0 0 0 0 0 2.9149 -0.4818 -1.1171 C 0 0 0 0 0 0 4.1664 -0.4599 -0.2367 C 0 0 0 0 0 0 3.9561 0.7268 0.6997 C 0 0 0 0 0 0 6.5087 4.7985 0.8679 O 0 0 0 0 0 0 7.1042 3.6138 0.5846 C 0 0 0 0 0 0 7.0819 2.6256 1.3218 O 0 0 0 0 0 0 7.5627 3.5512 -0.8837 C 0 0 0 0 0 0 8.8546 2.7672 -1.1525 C 0 0 0 0 0 0 9.1013 1.4796 -0.6145 C 0 0 0 0 0 0 10.3020 0.8016 -0.9006 C 0 0 0 0 0 0 11.2686 1.3981 -1.7305 C 0 0 0 0 0 0 11.0320 2.6728 -2.2764 C 0 0 0 0 0 0 9.8320 3.3513 -1.9897 C 0 0 0 0 0 0 6.3759 3.1700 -1.7811 C 0 0 0 0 0 0 6.2403 1.8769 -2.3389 C 0 0 0 0 0 0 5.1506 1.5692 -3.1765 C 0 0 0 0 0 0 4.1781 2.5461 -3.4592 C 0 0 0 0 0 0 4.2947 3.8318 -2.9001 C 0 0 0 0 0 0 5.3899 4.1417 -2.0710 C 0 0 0 0 0 0 5.1085 6.9932 1.4987 H 0 0 0 0 0 0 4.9017 6.5978 3.2055 H 0 0 0 0 0 0 6.5104 6.8702 2.5545 H 0 0 0 0 0 0 1.7644 3.3157 0.0892 H 0 0 0 0 0 0 1.8357 2.2798 1.5230 H 0 0 0 0 0 0 2.1038 1.3967 -1.9095 H 0 0 0 0 0 0 1.2818 0.7778 -0.4861 H 0 0 0 0 0 0 2.2285 -1.2654 -0.7909 H 0 0 0 0 0 0 3.1683 -0.6910 -2.1579 H 0 0 0 0 0 0 4.3185 -1.3962 0.3033 H 0 0 0 0 0 0 5.0525 -0.2967 -0.8518 H 0 0 0 0 0 0 3.3979 0.4016 1.5799 H 0 0 0 0 0 0 4.9031 1.1451 1.0432 H 0 0 0 0 0 0 7.8028 4.5831 -1.1429 H 0 0 0 0 0 0 8.3770 0.9915 0.0195 H 0 0 0 0 0 0 10.4847 -0.1779 -0.4822 H 0 0 0 0 0 0 12.1909 0.8786 -1.9491 H 0 0 0 0 0 0 11.7733 3.1305 -2.9162 H 0 0 0 0 0 0 9.6686 4.3278 -2.4233 H 0 0 0 0 0 0 6.9875 1.1163 -2.1622 H 0 0 0 0 0 0 5.0822 0.5895 -3.6300 H 0 0 0 0 0 0 3.3630 2.3198 -4.1334 H 0 0 0 0 0 0 3.5672 4.5953 -3.1410 H 0 0 0 0 0 0 5.4848 5.1443 -1.6749 H 0 0 0 0 0 0 3.1525 1.6999 -0.0787 N 0 3 0 0 0 0 3.7995 2.1772 -0.6983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 5 3 0 0 0 5 6 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03613668 > 2_S_11_4_1_3 > 67.2677 > 9.26524e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC03613668-1405 $$$$ ZINC03613915 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.3867 4.8384 -5.5687 C 0 0 0 0 0 0 -2.4559 3.9510 -5.7988 C 0 0 0 0 0 0 -2.3779 2.6206 -5.3425 C 0 0 0 0 0 0 -1.2313 2.1698 -4.6592 C 0 0 0 0 0 0 -0.1639 3.0650 -4.4231 C 0 0 0 0 0 0 -0.2408 4.3954 -4.8802 C 0 0 0 0 0 0 -1.1889 0.8716 -4.2175 O 0 0 0 0 0 0 -0.0743 0.1291 -4.5147 C 0 0 0 0 0 0 0.2574 -0.1584 -5.8551 C 0 0 0 0 0 0 1.4005 -0.9229 -6.1517 C 0 0 0 0 0 0 2.2111 -1.4044 -5.1073 C 0 0 0 0 0 0 1.8794 -1.1251 -3.7669 C 0 0 0 0 0 0 0.7284 -0.3565 -3.4596 C 0 0 0 0 0 0 0.3291 -0.0367 -2.1798 O 0 0 0 0 0 0 1.0848 -0.5241 -1.0863 C 0 0 0 0 0 0 0.3440 -0.0431 0.1689 C 0 0 1 0 0 0 -0.7177 -0.2777 0.0687 H 0 0 0 0 0 0 0.9020 -0.6320 1.4754 C 0 0 0 0 0 0 1.3806 0.2491 3.7522 C 0 0 0 0 0 0 0.9047 1.2455 4.8243 C 0 0 0 0 0 0 -0.5084 0.9022 5.3156 C 0 0 0 0 0 0 -1.4740 0.8095 4.1260 C 0 0 0 0 0 0 -0.9593 -0.1829 3.0688 C 0 0 0 0 0 0 0.5021 1.3607 0.2720 O 0 0 0 0 0 0 -1.4458 5.8583 -5.9222 H 0 0 0 0 0 0 -3.3355 4.2902 -6.3270 H 0 0 0 0 0 0 -3.1989 1.9413 -5.5204 H 0 0 0 0 0 0 0.7186 2.7309 -3.8985 H 0 0 0 0 0 0 0.5799 5.0763 -4.7066 H 0 0 0 0 0 0 -0.3662 0.2128 -6.6557 H 0 0 0 0 0 0 1.6538 -1.1386 -7.1803 H 0 0 0 0 0 0 3.0894 -1.9908 -5.3376 H 0 0 0 0 0 0 2.5275 -1.5138 -2.9975 H 0 0 0 0 0 0 2.1114 -0.1533 -1.1115 H 0 0 0 0 0 0 1.1093 -1.6151 -1.1102 H 0 0 0 0 0 0 0.6446 -1.6871 1.5850 H 0 0 0 0 0 0 1.9917 -0.5819 1.4329 H 0 0 0 0 0 0 1.5110 -0.7414 4.1924 H 0 0 0 0 0 0 2.3598 0.5643 3.3870 H 0 0 0 0 0 0 0.9178 2.2604 4.4222 H 0 0 0 0 0 0 1.5990 1.2469 5.6667 H 0 0 0 0 0 0 -0.8547 1.6572 6.0239 H 0 0 0 0 0 0 -0.4949 -0.0437 5.8604 H 0 0 0 0 0 0 -1.6046 1.7969 3.6791 H 0 0 0 0 0 0 -2.4622 0.5039 4.4750 H 0 0 0 0 0 0 -1.6453 -0.1839 2.2207 H 0 0 0 0 0 0 -0.9635 -1.1955 3.4769 H 0 0 0 0 0 0 0.3130 1.7257 -0.5909 H 0 0 0 0 0 0 0.4153 0.1725 2.6235 N 0 3 0 0 0 0 0.3670 1.0978 2.1992 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 49 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03613915 > 16_R_24_15_18_17 > 45.0801 > 9.05249e-05 > 1 > 16_R_24_15_18_17 > 16_R_24_15_18_17 > ZINC03613915-1406 $$$$ ZINC03613919 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.2187 3.7086 -2.1249 C 0 0 0 0 0 0 -2.3158 2.8477 -2.3219 C 0 0 0 0 0 0 -2.2389 1.8179 -3.2801 C 0 0 0 0 0 0 -1.0699 1.6426 -4.0468 C 0 0 0 0 0 0 0.0260 2.5134 -3.8503 C 0 0 0 0 0 0 -0.0476 3.5403 -2.8889 C 0 0 0 0 0 0 -1.0402 0.6322 -4.9769 O 0 0 0 0 0 0 0.1032 -0.1181 -5.1026 C 0 0 0 0 0 0 0.7728 -0.1254 -6.3418 C 0 0 0 0 0 0 1.9471 -0.8820 -6.5105 C 0 0 0 0 0 0 2.4507 -1.6419 -5.4389 C 0 0 0 0 0 0 1.7819 -1.6449 -4.1994 C 0 0 0 0 0 0 0.6035 -0.8798 -4.0194 C 0 0 0 0 0 0 -0.0986 -0.8505 -2.8356 O 0 0 0 0 0 0 0.6228 -1.0705 -1.6381 C 0 0 0 0 0 0 -0.2442 -0.4901 -0.5120 C 0 0 1 0 0 0 -1.2843 -0.7856 -0.6655 H 0 0 0 0 0 0 0.2237 -0.9124 0.8895 C 0 0 0 0 0 0 -1.8435 -0.3196 2.1844 C 0 0 0 0 0 0 -2.0896 0.2622 3.5744 C 0 0 0 0 0 0 -0.7681 0.0070 4.2962 C 0 0 0 0 0 0 0.2984 0.0841 3.1945 C 0 0 0 0 0 0 -0.1505 0.9241 -0.5361 O 0 0 0 0 0 0 -1.2813 4.5108 -1.4028 H 0 0 0 0 0 0 -3.2238 2.9890 -1.7532 H 0 0 0 0 0 0 -3.0847 1.1655 -3.4442 H 0 0 0 0 0 0 0.9213 2.4034 -4.4460 H 0 0 0 0 0 0 0.7890 4.2112 -2.7528 H 0 0 0 0 0 0 0.3810 0.4539 -7.1654 H 0 0 0 0 0 0 2.4561 -0.8840 -7.4643 H 0 0 0 0 0 0 3.3475 -2.2304 -5.5728 H 0 0 0 0 0 0 2.1832 -2.2540 -3.4045 H 0 0 0 0 0 0 1.6088 -0.6007 -1.6539 H 0 0 0 0 0 0 0.7589 -2.1443 -1.5004 H 0 0 0 0 0 0 0.0258 -1.9684 1.0812 H 0 0 0 0 0 0 1.3058 -0.7781 0.9484 H 0 0 0 0 0 0 -2.5009 0.1153 1.4293 H 0 0 0 0 0 0 -2.0208 -1.3967 2.2045 H 0 0 0 0 0 0 -2.9442 -0.1911 4.0800 H 0 0 0 0 0 0 -2.2773 1.3355 3.5058 H 0 0 0 0 0 0 -0.7764 -0.9932 4.7337 H 0 0 0 0 0 0 -0.5889 0.7144 5.1079 H 0 0 0 0 0 0 1.0492 -0.6962 3.3339 H 0 0 0 0 0 0 0.8160 1.0448 3.2184 H 0 0 0 0 0 0 -0.3200 1.2160 -1.4329 H 0 0 0 0 0 0 -0.4180 -0.0422 1.9024 N 0 3 0 0 0 0 -0.3845 0.8642 1.4384 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 46 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03613919 > 16_R_23_15_18_17 > 52.3123 > 6.22078e-05 > 1 > 16_R_23_15_18_17 > 16_R_23_15_18_17 > ZINC03613919-1407 $$$$ ZINC03614853 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.2866 1.0403 -1.3268 C 0 0 0 0 0 0 -1.9596 1.0622 -1.5179 C 0 0 0 0 0 0 -1.1849 2.2890 -1.9674 C 0 0 0 0 0 0 -0.2046 2.7256 -0.9454 N 0 0 0 0 0 0 -0.5965 3.6914 -0.0690 C 0 0 0 0 0 0 -1.7356 4.1609 -0.0317 O 0 0 0 0 0 0 0.4640 4.2573 0.8248 C 0 0 0 0 0 0 0.2255 5.4211 1.5889 C 0 0 0 0 0 0 1.2425 5.9522 2.4028 C 0 0 0 0 0 0 2.5001 5.3246 2.4469 C 0 0 0 0 0 0 2.7387 4.1615 1.6899 C 0 0 0 0 0 0 1.7127 3.6084 0.8817 C 0 0 0 0 0 0 1.8887 2.4237 0.0978 N 0 0 0 0 0 0 1.0207 2.1194 -0.9207 C 0 0 0 0 0 0 1.3549 1.3186 -1.8113 O 0 0 0 0 0 0 3.0265 1.5166 0.3889 C 0 0 0 0 0 0 4.0554 1.4946 -0.6658 C 0 0 0 0 0 0 4.6317 1.3950 -1.7359 C 0 0 0 0 0 0 4.9858 1.2005 -3.1471 C 0 0 0 0 0 0 3.1981 2.5442 -4.2882 C 0 0 0 0 0 0 2.1237 2.2423 -5.3279 C 0 0 0 0 0 0 2.6654 1.0090 -6.0526 C 0 0 0 0 0 0 3.5977 0.3198 -5.0426 C 0 0 0 0 0 0 -3.8932 1.9222 -1.4803 H 0 0 0 0 0 0 -3.7915 0.1389 -1.0096 H 0 0 0 0 0 0 -1.3917 0.1573 -1.3505 H 0 0 0 0 0 0 -1.8876 3.0863 -2.2205 H 0 0 0 0 0 0 -0.7009 2.0596 -2.9177 H 0 0 0 0 0 0 -0.7384 5.9113 1.5506 H 0 0 0 0 0 0 1.0589 6.8433 2.9877 H 0 0 0 0 0 0 3.2844 5.7387 3.0652 H 0 0 0 0 0 0 3.7259 3.7300 1.7442 H 0 0 0 0 0 0 3.5017 1.6889 1.3525 H 0 0 0 0 0 0 2.6389 0.4985 0.4628 H 0 0 0 0 0 0 5.6722 1.9764 -3.4899 H 0 0 0 0 0 0 5.4808 0.2314 -3.2295 H 0 0 0 0 0 0 2.8138 3.1316 -3.4526 H 0 0 0 0 0 0 4.0090 3.1094 -4.7521 H 0 0 0 0 0 0 1.9344 3.0811 -6.0001 H 0 0 0 0 0 0 1.1824 1.9989 -4.8307 H 0 0 0 0 0 0 3.2332 1.3133 -6.9340 H 0 0 0 0 0 0 1.8642 0.3524 -6.3967 H 0 0 0 0 0 0 4.5799 0.1642 -5.4936 H 0 0 0 0 0 0 3.2146 -0.6570 -4.7422 H 0 0 0 0 0 0 3.6810 1.2124 -3.8622 N 0 3 0 0 0 0 2.9797 0.8749 -3.2073 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 3 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03614853 > 61.6448 > 0.000106142 > 1 > ZINC03614853-1408 $$$$ ZINC03615045 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.0063 4.3661 0.5662 C 0 0 0 0 0 0 0.1202 3.9509 -0.1672 C 0 0 0 0 0 0 0.3919 2.5784 -0.3256 C 0 0 0 0 0 0 -0.4573 1.6072 0.2500 C 0 0 0 0 0 0 -1.5921 2.0343 0.9799 C 0 0 0 0 0 0 -1.8632 3.4074 1.1373 C 0 0 0 0 0 0 -0.1296 0.1280 0.0626 C 0 0 0 0 0 0 -0.3643 -0.7189 1.3346 C 0 0 0 0 0 0 0.1470 -2.1699 1.1986 C 0 0 0 0 0 0 0.6100 -2.6801 3.5885 C 0 0 0 0 0 0 0.2248 -3.5526 4.8002 C 0 0 0 0 0 0 0.3521 -5.0510 4.4743 C 0 0 0 0 0 0 -0.4905 -5.3713 3.2276 C 0 0 0 0 0 0 -0.0932 -4.4729 2.0395 C 0 0 0 0 0 0 0.0518 -5.9710 5.6759 C 0 0 0 0 0 0 1.3202 -6.6172 5.8772 N 0 0 0 0 0 0 2.2858 -6.2331 4.9895 C 0 0 0 0 0 0 3.4435 -6.6146 4.9197 O 0 0 0 0 0 0 1.7142 -5.3338 4.1846 O 0 0 0 0 0 0 -0.8221 -0.4704 -1.1563 C 0 0 0 0 0 0 -0.0522 -0.9928 -2.2195 C 0 0 0 0 0 0 -0.6838 -1.5750 -3.3354 C 0 0 0 0 0 0 -2.0885 -1.6370 -3.3979 C 0 0 0 0 0 0 -2.8623 -1.1120 -2.3460 C 0 0 0 0 0 0 -2.2319 -0.5308 -1.2290 C 0 0 0 0 0 0 -1.2168 5.4200 0.6829 H 0 0 0 0 0 0 0.7731 4.6876 -0.6141 H 0 0 0 0 0 0 1.2561 2.2803 -0.9019 H 0 0 0 0 0 0 -2.2762 1.3251 1.4182 H 0 0 0 0 0 0 -2.7337 3.7301 1.6909 H 0 0 0 0 0 0 0.9440 0.0920 -0.1318 H 0 0 0 0 0 0 0.1378 -0.2179 2.1625 H 0 0 0 0 0 0 -1.4270 -0.7331 1.5760 H 0 0 0 0 0 0 -0.3111 -2.6151 0.3135 H 0 0 0 0 0 0 1.2237 -2.1807 1.0173 H 0 0 0 0 0 0 1.6744 -2.7998 3.3739 H 0 0 0 0 0 0 0.4676 -1.6337 3.8582 H 0 0 0 0 0 0 -0.7943 -3.3259 5.1172 H 0 0 0 0 0 0 0.8673 -3.3021 5.6469 H 0 0 0 0 0 0 -1.5511 -5.2495 3.4532 H 0 0 0 0 0 0 -0.3585 -6.4193 2.9505 H 0 0 0 0 0 0 -0.7400 -4.7024 1.1907 H 0 0 0 0 0 0 0.9252 -4.7101 1.7229 H 0 0 0 0 0 0 -0.2370 -5.4212 6.5730 H 0 0 0 0 0 0 -0.7165 -6.7154 5.4609 H 0 0 0 0 0 0 1.5364 -7.3036 6.5870 H 0 0 0 0 0 0 1.0272 -0.9430 -2.1973 H 0 0 0 0 0 0 -0.0921 -1.9636 -4.1526 H 0 0 0 0 0 0 -2.5728 -2.0724 -4.2610 H 0 0 0 0 0 0 -3.9413 -1.1429 -2.4055 H 0 0 0 0 0 0 -2.8421 -0.1169 -0.4400 H 0 0 0 0 0 0 -0.1851 -3.0226 2.3733 N 0 3 0 0 0 0 -1.1571 -2.8416 2.5844 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03615045 > 34.5363 > 5.94292e-05 > 1 > ZINC03615045-1409 $$$$ ZINC03615400 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.6526 5.4019 2.6566 C 0 0 0 0 0 0 -5.2798 5.4070 1.2558 C 0 0 0 0 0 0 -6.0703 4.1549 0.9958 C 0 0 0 0 0 0 -7.1951 3.6601 1.6792 C 0 0 0 0 0 0 -7.7596 2.4450 1.2297 C 0 0 0 0 0 0 -7.2018 1.7578 0.1237 C 0 0 0 0 0 0 -6.0724 2.2768 -0.5487 C 0 0 0 0 0 0 -5.5253 3.4866 -0.0804 C 0 0 0 0 0 0 -4.3464 4.2669 -0.6028 C 0 0 2 0 0 0 -4.2146 5.3988 0.2879 O 0 0 0 0 0 0 -4.6171 4.8119 -2.0266 C 0 0 0 0 0 0 -3.5131 5.7375 -2.5785 C 0 0 0 0 0 0 -3.7749 6.1578 -4.0344 C 0 0 0 0 0 0 -1.4508 6.2673 -4.9007 C 0 0 0 0 0 0 -3.1535 7.8221 -5.7421 C 0 0 0 0 0 0 -3.0689 3.4049 -0.5123 C 0 0 0 0 0 0 -2.6886 2.7689 -1.4967 O 0 0 0 0 0 0 -2.4142 3.4749 0.6566 N 0 0 0 0 0 0 -1.2318 2.8150 1.0827 C 0 0 0 0 0 0 -0.5775 3.3325 2.2215 C 0 0 0 0 0 0 0.5926 2.7220 2.7127 C 0 0 0 0 0 0 1.1149 1.5825 2.0731 C 0 0 0 0 0 0 0.4627 1.0519 0.9445 C 0 0 0 0 0 0 -0.7074 1.6612 0.4511 C 0 0 0 0 0 0 -6.1214 6.6664 1.0142 C 0 0 0 0 0 0 -4.0207 6.2770 2.8106 H 0 0 0 0 0 0 -5.4205 5.4113 3.4312 H 0 0 0 0 0 0 -4.0406 4.5150 2.8202 H 0 0 0 0 0 0 -7.6139 4.1902 2.5224 H 0 0 0 0 0 0 -8.6228 2.0350 1.7353 H 0 0 0 0 0 0 -7.6427 0.8273 -0.2058 H 0 0 0 0 0 0 -5.6379 1.7552 -1.3899 H 0 0 0 0 0 0 -4.7596 3.9673 -2.7032 H 0 0 0 0 0 0 -5.5654 5.3506 -2.0207 H 0 0 0 0 0 0 -3.4350 6.6178 -1.9384 H 0 0 0 0 0 0 -2.5552 5.2245 -2.5094 H 0 0 0 0 0 0 -3.9074 5.2788 -4.6691 H 0 0 0 0 0 0 -4.7229 6.6989 -4.0621 H 0 0 0 0 0 0 -1.6326 5.4996 -5.6550 H 0 0 0 0 0 0 -0.6790 6.9362 -5.2852 H 0 0 0 0 0 0 -1.0329 5.7784 -4.0203 H 0 0 0 0 0 0 -4.0088 8.4449 -5.4741 H 0 0 0 0 0 0 -2.3654 8.4901 -6.0940 H 0 0 0 0 0 0 -3.4498 7.1822 -6.5755 H 0 0 0 0 0 0 -2.8245 4.1370 1.2989 H 0 0 0 0 0 0 -0.9638 4.2040 2.7298 H 0 0 0 0 0 0 1.0889 3.1249 3.5839 H 0 0 0 0 0 0 2.0108 1.1108 2.4521 H 0 0 0 0 0 0 0.8565 0.1706 0.4589 H 0 0 0 0 0 0 -1.1905 1.2164 -0.4058 H 0 0 0 0 0 0 -6.5249 6.6842 0.0018 H 0 0 0 0 0 0 -6.9641 6.7169 1.7048 H 0 0 0 0 0 0 -5.5275 7.5702 1.1513 H 0 0 0 0 0 0 -2.6931 7.0180 -4.5839 N 0 3 0 0 0 0 -2.4576 7.6818 -3.8575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 54 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 54 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 54 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03615400 > 9_R_10_16_8_11 > 48.8046 > 9.93287e-05 > 1 > 9_R_10_16_8_11 > 9_R_10_16_8_11 > ZINC03615400-1410 $$$$ ZINC03616279 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 7.0040 3.9776 -3.6862 C 0 0 0 0 0 0 5.8797 4.4467 -2.7436 C 0 0 0 0 0 0 4.3351 2.5215 -3.2553 C 0 0 0 0 0 0 3.3907 3.3368 -4.1525 C 0 0 0 0 0 0 5.6528 2.5391 -1.1384 C 0 0 0 0 0 0 5.4726 3.1670 0.2651 C 0 0 0 0 0 0 4.1669 2.9325 0.7818 O 0 0 0 0 0 0 3.1267 3.6991 0.4007 C 0 0 0 0 0 0 3.2551 4.5830 -0.4534 O 0 0 0 0 0 0 1.8257 3.3031 1.0243 C 0 0 0 0 0 0 1.8259 2.4457 2.1529 C 0 0 0 0 0 0 0.6122 2.0429 2.7321 C 0 0 0 0 0 0 -0.5820 2.5074 2.1659 C 0 0 0 0 0 0 -0.6032 3.3204 1.0953 N 0 0 0 0 0 0 0.5540 3.7275 0.5388 C 0 0 0 0 0 0 0.4300 4.5539 -0.5232 N 0 0 0 0 0 0 -0.5899 5.0142 -1.2763 C 0 0 0 0 0 0 -1.6590 4.1780 -1.6673 C 0 0 0 0 0 0 -2.6926 4.6774 -2.4831 C 0 0 0 0 0 0 -2.6622 6.0153 -2.9197 C 0 0 0 0 0 0 -1.5966 6.8527 -2.5384 C 0 0 0 0 0 0 -0.5627 6.3531 -1.7223 C 0 0 0 0 0 0 7.6701 3.2520 -3.2199 H 0 0 0 0 0 0 6.6152 3.5373 -4.6048 H 0 0 0 0 0 0 7.6214 4.8256 -3.9867 H 0 0 0 0 0 0 5.2583 5.1778 -3.2630 H 0 0 0 0 0 0 6.3161 4.9930 -1.9061 H 0 0 0 0 0 0 5.0640 1.9775 -3.8580 H 0 0 0 0 0 0 3.7297 1.7610 -2.7583 H 0 0 0 0 0 0 3.9261 4.0448 -4.7857 H 0 0 0 0 0 0 2.8377 2.6755 -4.8216 H 0 0 0 0 0 0 2.6532 3.8897 -3.5683 H 0 0 0 0 0 0 6.7156 2.4129 -1.3451 H 0 0 0 0 0 0 5.2446 1.5272 -1.1107 H 0 0 0 0 0 0 5.7153 4.2309 0.2694 H 0 0 0 0 0 0 6.1727 2.6939 0.9545 H 0 0 0 0 0 0 2.7454 2.0863 2.5910 H 0 0 0 0 0 0 0.5892 1.3917 3.5941 H 0 0 0 0 0 0 -1.5387 2.2202 2.5768 H 0 0 0 0 0 0 1.2747 5.0837 -0.6715 H 0 0 0 0 0 0 -1.6979 3.1505 -1.3352 H 0 0 0 0 0 0 -3.5124 4.0337 -2.7677 H 0 0 0 0 0 0 -3.4595 6.3999 -3.5404 H 0 0 0 0 0 0 -1.5778 7.8818 -2.8672 H 0 0 0 0 0 0 0.2398 7.0156 -1.4338 H 0 0 0 0 0 0 5.0147 3.3495 -2.2195 N 0 3 0 0 0 0 4.2496 3.8346 -1.7515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 46 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03616279 > 6.99825 > 9.11197e-05 > 1 > ZINC03616279-1411 $$$$ ZINC03616377 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.9328 9.6473 0.3545 C 0 0 0 0 0 0 -4.7079 8.5299 1.1807 C 0 0 0 0 0 0 -3.5050 7.8048 1.0752 C 0 0 0 0 0 0 -2.5147 8.1969 0.1451 C 0 0 0 0 0 0 -2.7508 9.3155 -0.6858 C 0 0 0 0 0 0 -3.9544 10.0392 -0.5789 C 0 0 0 0 0 0 -1.2618 7.4185 0.0195 C 0 0 0 0 0 0 -1.3262 6.0614 0.0114 C 0 0 0 0 0 0 -0.1168 5.2506 -0.0488 C 0 0 0 0 0 0 1.0314 5.8512 -0.0568 N 0 0 0 0 0 0 1.1168 7.2275 -0.0298 N 0 0 0 0 0 0 0.0542 8.0795 0.0279 C 0 0 0 0 0 0 0.2367 9.2949 0.1063 O 0 0 0 0 0 0 2.4817 7.7574 -0.0594 C 0 0 0 0 0 0 2.9355 8.2113 1.3460 C 0 0 0 0 0 0 5.4013 8.0130 1.0312 C 0 0 0 0 0 0 6.7309 8.7915 1.0557 C 0 0 0 0 0 0 6.8700 9.4283 2.3176 O 0 0 0 0 0 0 5.8470 10.3798 2.5737 C 0 0 0 0 0 0 4.4917 9.6500 2.6049 C 0 0 0 0 0 0 -0.1268 3.7610 -0.1055 C 0 0 0 0 0 0 -1.3427 3.0578 -0.2806 C 0 0 0 0 0 0 -1.3346 1.6491 -0.3224 C 0 0 0 0 0 0 -0.1251 0.9400 -0.1885 C 0 0 0 0 0 0 1.0850 1.6395 -0.0135 C 0 0 0 0 0 0 1.0883 3.0455 0.0281 C 0 0 0 0 0 0 2.2631 0.9668 0.1190 O 0 0 0 0 0 0 -5.8566 10.2027 0.4349 H 0 0 0 0 0 0 -5.4602 8.2288 1.8956 H 0 0 0 0 0 0 -3.3470 6.9521 1.7190 H 0 0 0 0 0 0 -2.0119 9.6255 -1.4104 H 0 0 0 0 0 0 -4.1286 10.8948 -1.2155 H 0 0 0 0 0 0 -2.2924 5.5864 0.0480 H 0 0 0 0 0 0 3.1533 6.9942 -0.4549 H 0 0 0 0 0 0 2.5309 8.5877 -0.7672 H 0 0 0 0 0 0 2.1910 8.8948 1.7580 H 0 0 0 0 0 0 2.9644 7.3560 2.0239 H 0 0 0 0 0 0 5.4432 7.2008 1.7600 H 0 0 0 0 0 0 5.2831 7.5499 0.0512 H 0 0 0 0 0 0 6.7746 9.5284 0.2517 H 0 0 0 0 0 0 7.5700 8.1105 0.9080 H 0 0 0 0 0 0 5.8589 11.1662 1.8169 H 0 0 0 0 0 0 6.0404 10.8596 3.5341 H 0 0 0 0 0 0 3.6938 10.3761 2.7732 H 0 0 0 0 0 0 4.4703 8.9584 3.4498 H 0 0 0 0 0 0 -2.2892 3.5618 -0.3985 H 0 0 0 0 0 0 -2.2606 1.1088 -0.4601 H 0 0 0 0 0 0 -0.1397 -0.1401 -0.2230 H 0 0 0 0 0 0 2.0321 3.5514 0.1666 H 0 0 0 0 0 0 2.1771 0.0259 0.0690 H 0 0 0 0 0 0 4.2507 8.9058 1.3399 N 0 3 0 0 0 0 4.1954 9.6026 0.6079 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03616377 > 70.7954 > 6.45764e-05 > 1 > ZINC03616377-1412 $$$$ ZINC03616431 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.1748 8.8090 6.1812 C 0 0 0 0 0 0 0.7921 8.2492 5.0306 O 0 0 0 0 0 0 0.3321 7.0371 4.5680 C 0 0 0 0 0 0 0.9801 6.5035 3.4374 C 0 0 0 0 0 0 0.5821 5.2692 2.8890 C 0 0 0 0 0 0 -0.4854 4.5472 3.4756 C 0 0 0 0 0 0 -1.1421 5.0743 4.6125 C 0 0 0 0 0 0 -0.7344 6.3107 5.1525 C 0 0 0 0 0 0 -0.9082 3.2382 2.8940 C 0 0 0 0 0 0 -1.9709 2.4125 3.4549 C 0 0 0 0 0 0 -2.2988 1.2166 2.9005 C 0 0 0 0 0 0 -1.6108 0.7749 1.6764 C 0 0 0 0 0 0 -1.8730 -0.2505 1.0466 O 0 0 0 0 0 0 -0.6331 1.6187 1.2395 N 0 0 0 0 0 0 -0.2990 2.8212 1.8284 N 0 0 0 0 0 0 0.1508 1.2754 0.0507 C 0 0 0 0 0 0 -0.6522 1.5332 -1.2445 C 0 0 0 0 0 0 1.2659 1.7668 -2.8228 C 0 0 0 0 0 0 1.9071 1.1955 -4.1024 C 0 0 0 0 0 0 0.9479 1.2189 -5.1494 O 0 0 0 0 0 0 -0.1872 0.4092 -4.8788 C 0 0 0 0 0 0 -0.8983 0.9600 -3.6292 C 0 0 0 0 0 0 -3.4223 0.4422 3.4744 C 0 0 0 0 0 0 -3.2946 -0.9468 3.7018 C 0 0 0 0 0 0 -4.3581 -1.6751 4.2696 C 0 0 0 0 0 0 -5.5541 -1.0201 4.6196 C 0 0 0 0 0 0 -5.6863 0.3646 4.4028 C 0 0 0 0 0 0 -4.6238 1.0946 3.8352 C 0 0 0 0 0 0 -0.8831 9.0112 6.0080 H 0 0 0 0 0 0 0.2816 8.1567 7.0489 H 0 0 0 0 0 0 0.6554 9.7573 6.4219 H 0 0 0 0 0 0 1.7956 7.0530 2.9896 H 0 0 0 0 0 0 1.1115 4.8987 2.0242 H 0 0 0 0 0 0 -1.9591 4.5645 5.0966 H 0 0 0 0 0 0 -1.2583 6.6825 6.0202 H 0 0 0 0 0 0 -2.4999 2.7345 4.3359 H 0 0 0 0 0 0 0.4570 0.2288 0.1123 H 0 0 0 0 0 0 1.0762 1.8529 0.0523 H 0 0 0 0 0 0 -1.6245 1.0435 -1.1681 H 0 0 0 0 0 0 -0.8619 2.5996 -1.3474 H 0 0 0 0 0 0 1.0314 2.8224 -2.9748 H 0 0 0 0 0 0 1.9948 1.7196 -2.0133 H 0 0 0 0 0 0 2.2720 0.1790 -3.9442 H 0 0 0 0 0 0 2.7669 1.7991 -4.3959 H 0 0 0 0 0 0 0.1103 -0.6320 -4.7416 H 0 0 0 0 0 0 -0.8575 0.4379 -5.7389 H 0 0 0 0 0 0 -1.7574 0.3284 -3.3941 H 0 0 0 0 0 0 -1.2906 1.9564 -3.8437 H 0 0 0 0 0 0 -2.3812 -1.4627 3.4434 H 0 0 0 0 0 0 -4.2555 -2.7372 4.4395 H 0 0 0 0 0 0 -6.3692 -1.5797 5.0565 H 0 0 0 0 0 0 -6.6040 0.8667 4.6736 H 0 0 0 0 0 0 -4.7428 2.1558 3.6726 H 0 0 0 0 0 0 0.0264 1.0234 -2.4660 N 0 3 0 0 0 0 0.2883 0.0674 -2.2610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03616431 > 79.482 > 7.41424e-05 > 1 > ZINC03616431-1413 $$$$ ZINC03616509 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.5235 -1.0103 4.6574 C 0 0 0 0 0 0 -5.6549 0.3763 4.4524 C 0 0 0 0 0 0 -4.5973 1.1081 3.8779 C 0 0 0 0 0 0 -3.4016 0.4557 3.4983 C 0 0 0 0 0 0 -3.2746 -0.9353 3.7142 C 0 0 0 0 0 0 -4.3331 -1.6653 4.2890 C 0 0 0 0 0 0 -2.2831 1.2322 2.9172 C 0 0 0 0 0 0 -1.9495 2.4256 3.4735 C 0 0 0 0 0 0 -0.8893 3.2509 2.9084 C 0 0 0 0 0 0 -0.2806 2.8335 1.8427 N 0 0 0 0 0 0 -0.6202 1.6329 1.2527 N 0 0 0 0 0 0 -1.6032 0.7938 1.6873 C 0 0 0 0 0 0 -1.8752 -0.2255 1.0518 O 0 0 0 0 0 0 0.1571 1.2903 0.0594 C 0 0 0 0 0 0 -0.6483 1.5626 -1.2313 C 0 0 0 0 0 0 1.2673 1.7783 -2.8153 C 0 0 0 0 0 0 1.8962 1.2046 -4.0999 C 0 0 0 0 0 0 0.9338 1.2464 -5.1434 O 0 0 0 0 0 0 -0.2115 0.4509 -4.8727 C 0 0 0 0 0 0 -0.9106 1.0052 -3.6180 C 0 0 0 0 0 0 -0.4762 4.5644 3.4828 C 0 0 0 0 0 0 -1.2357 5.1623 4.5173 C 0 0 0 0 0 0 -0.8319 6.3997 5.0572 C 0 0 0 0 0 0 0.3242 7.0415 4.5738 C 0 0 0 0 0 0 1.0830 6.4490 3.5466 C 0 0 0 0 0 0 0.6878 5.2125 2.9987 C 0 0 0 0 0 0 -6.3348 -1.5711 5.0998 H 0 0 0 0 0 0 -6.5682 0.8786 4.7376 H 0 0 0 0 0 0 -4.7157 2.1707 3.7247 H 0 0 0 0 0 0 -2.3653 -1.4514 3.4419 H 0 0 0 0 0 0 -4.2310 -2.7288 4.4500 H 0 0 0 0 0 0 -2.4623 2.7427 4.3662 H 0 0 0 0 0 0 0.4549 0.2409 0.1138 H 0 0 0 0 0 0 1.0872 1.8603 0.0614 H 0 0 0 0 0 0 -1.6259 1.0840 -1.1531 H 0 0 0 0 0 0 -0.8461 2.6319 -1.3287 H 0 0 0 0 0 0 1.0466 2.8378 -2.9612 H 0 0 0 0 0 0 1.9982 1.7171 -2.0086 H 0 0 0 0 0 0 2.2475 0.1824 -3.9479 H 0 0 0 0 0 0 2.7632 1.7978 -4.3935 H 0 0 0 0 0 0 0.0722 -0.5949 -4.7418 H 0 0 0 0 0 0 -0.8843 0.4931 -5.7303 H 0 0 0 0 0 0 -1.7773 0.3842 -3.3829 H 0 0 0 0 0 0 -1.2900 2.0079 -3.8260 H 0 0 0 0 0 0 -2.1319 4.7103 4.9114 H 0 0 0 0 0 0 -1.4111 6.8593 5.8460 H 0 0 0 0 0 0 0.6299 7.9899 4.9938 H 0 0 0 0 0 0 1.9718 6.9445 3.1824 H 0 0 0 0 0 0 1.2938 4.7778 2.2178 H 0 0 0 0 0 0 0.0191 1.0502 -2.4578 N 0 3 0 0 0 0 0.2685 0.0897 -2.2584 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03616509 > 80.6674 > 0.000102983 > 1 > ZINC03616509-1414 $$$$ ZINC03616537 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.6196 -1.8246 5.3036 C 0 0 0 0 0 0 -5.4881 -1.0328 4.6810 C 0 0 0 0 0 0 -5.6267 0.3537 4.4696 C 0 0 0 0 0 0 -4.5752 1.0900 3.8906 C 0 0 0 0 0 0 -3.3765 0.4447 3.5099 C 0 0 0 0 0 0 -3.2410 -0.9445 3.7283 C 0 0 0 0 0 0 -4.2931 -1.6798 4.3075 C 0 0 0 0 0 0 -2.2643 1.2270 2.9247 C 0 0 0 0 0 0 -1.9371 2.4236 3.4779 C 0 0 0 0 0 0 -0.8836 3.2546 2.9088 C 0 0 0 0 0 0 -0.2749 2.8394 1.8423 N 0 0 0 0 0 0 -0.6083 1.6355 1.2552 N 0 0 0 0 0 0 -1.5843 0.7905 1.6942 C 0 0 0 0 0 0 -1.8505 -0.2321 1.0613 O 0 0 0 0 0 0 0.1674 1.2961 0.0602 C 0 0 0 0 0 0 -0.6445 1.5599 -1.2283 C 0 0 0 0 0 0 1.2643 1.7816 -2.8196 C 0 0 0 0 0 0 1.8918 1.2073 -4.1047 C 0 0 0 0 0 0 0.9256 1.2407 -5.1450 O 0 0 0 0 0 0 -0.2144 0.4399 -4.8679 C 0 0 0 0 0 0 -0.9121 0.9943 -3.6124 C 0 0 0 0 0 0 -0.4774 4.5717 3.4802 C 0 0 0 0 0 0 -1.2373 5.1657 4.5165 C 0 0 0 0 0 0 -0.8401 6.4065 5.0534 C 0 0 0 0 0 0 0.3099 7.0555 4.5651 C 0 0 0 0 0 0 1.0691 6.4669 3.5360 C 0 0 0 0 0 0 0.6805 5.2270 2.9911 C 0 0 0 0 0 0 -7.2860 -2.2031 4.5282 H 0 0 0 0 0 0 -6.2359 -2.6732 5.8709 H 0 0 0 0 0 0 -7.2025 -1.2034 5.9843 H 0 0 0 0 0 0 -6.5399 0.8580 4.7517 H 0 0 0 0 0 0 -4.7009 2.1512 3.7346 H 0 0 0 0 0 0 -2.3299 -1.4560 3.4542 H 0 0 0 0 0 0 -4.1770 -2.7424 4.4658 H 0 0 0 0 0 0 -2.4502 2.7388 4.3711 H 0 0 0 0 0 0 0.4730 0.2490 0.1158 H 0 0 0 0 0 0 1.0933 1.8729 0.0576 H 0 0 0 0 0 0 -1.6190 1.0758 -1.1452 H 0 0 0 0 0 0 -0.8490 2.6277 -1.3281 H 0 0 0 0 0 0 1.0374 2.8394 -2.9679 H 0 0 0 0 0 0 1.9983 1.7267 -2.0153 H 0 0 0 0 0 0 2.2492 0.1875 -3.9508 H 0 0 0 0 0 0 2.7546 1.8043 -4.4031 H 0 0 0 0 0 0 0.0754 -0.6040 -4.7347 H 0 0 0 0 0 0 -0.8904 0.4759 -5.7232 H 0 0 0 0 0 0 -1.7746 0.3693 -3.3724 H 0 0 0 0 0 0 -1.2977 1.9943 -3.8221 H 0 0 0 0 0 0 -2.1289 4.7080 4.9144 H 0 0 0 0 0 0 -1.4196 6.8631 5.8437 H 0 0 0 0 0 0 0.6107 8.0065 4.9828 H 0 0 0 0 0 0 1.9533 6.9679 3.1680 H 0 0 0 0 0 0 1.2867 4.7953 2.2086 H 0 0 0 0 0 0 0.0214 1.0477 -2.4557 N 0 3 0 0 0 0 0.2766 0.0891 -2.2542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03616537 > 78.4438 > 6.07147e-05 > 1 > ZINC03616537-1415 $$$$ ZINC03616788 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.5533 0.8688 2.8987 C 0 0 0 0 0 0 -6.3276 2.2545 2.7992 C 0 0 0 0 0 0 -5.3849 2.8779 3.6398 C 0 0 0 0 0 0 -4.6552 2.1204 4.5837 C 0 0 0 0 0 0 -4.8918 0.7292 4.6794 C 0 0 0 0 0 0 -5.8367 0.1070 3.8406 C 0 0 0 0 0 0 -3.6297 2.8181 5.4792 C 0 0 0 0 0 0 -3.8558 2.5592 6.9736 C 0 0 0 0 0 0 -3.3957 1.3890 7.6257 C 0 0 0 0 0 0 -3.6406 1.1902 8.9981 C 0 0 0 0 0 0 -4.3533 2.1543 9.7342 C 0 0 0 0 0 0 -4.8223 3.3168 9.0957 C 0 0 0 0 0 0 -4.5762 3.5163 7.7237 C 0 0 0 0 0 0 -2.1907 2.6107 4.9572 C 0 0 0 0 0 0 -1.3044 2.0393 5.5912 O 0 0 0 0 0 0 -2.0238 3.0903 3.7087 O 0 0 0 0 0 0 -0.7554 2.9931 3.0802 C 0 0 0 0 0 0 -0.5256 1.6060 2.4255 C 0 0 0 0 0 0 -1.5149 2.2676 0.2255 C 0 0 0 0 0 0 -1.8938 1.6567 -1.1341 C 0 0 0 0 0 0 -3.1851 0.8291 -1.1196 C 0 0 0 0 0 0 -2.9272 -0.3378 -0.3541 O 0 0 0 0 0 0 -3.4097 -0.3183 0.9816 C 0 0 0 0 0 0 -2.8222 0.8530 1.7906 C 0 0 0 0 0 0 -7.2959 0.3949 2.2715 H 0 0 0 0 0 0 -6.8967 2.8436 2.0934 H 0 0 0 0 0 0 -5.2365 3.9460 3.5639 H 0 0 0 0 0 0 -4.3651 0.1300 5.4077 H 0 0 0 0 0 0 -6.0298 -0.9526 3.9374 H 0 0 0 0 0 0 -3.8008 3.8874 5.3536 H 0 0 0 0 0 0 -2.8445 0.6335 7.0860 H 0 0 0 0 0 0 -3.2813 0.2970 9.4890 H 0 0 0 0 0 0 -4.5423 2.0013 10.7874 H 0 0 0 0 0 0 -5.3745 4.0549 9.6602 H 0 0 0 0 0 0 -4.9534 4.4120 7.2514 H 0 0 0 0 0 0 0.0371 3.2016 3.8016 H 0 0 0 0 0 0 -0.6858 3.7817 2.3313 H 0 0 0 0 0 0 -0.5358 0.8233 3.1864 H 0 0 0 0 0 0 0.4866 1.5904 2.0185 H 0 0 0 0 0 0 -0.5334 2.7315 0.1106 H 0 0 0 0 0 0 -2.2026 3.0758 0.4822 H 0 0 0 0 0 0 -1.9992 2.4620 -1.8632 H 0 0 0 0 0 0 -1.0772 1.0336 -1.5029 H 0 0 0 0 0 0 -4.0432 1.3978 -0.7556 H 0 0 0 0 0 0 -3.4229 0.5173 -2.1375 H 0 0 0 0 0 0 -4.5004 -0.2933 0.9967 H 0 0 0 0 0 0 -3.1173 -1.2633 1.4413 H 0 0 0 0 0 0 -3.5027 1.7050 1.7600 H 0 0 0 0 0 0 -2.7920 0.5386 2.8339 H 0 0 0 0 0 0 -1.4671 1.2560 1.3194 N 0 3 2 0 0 0 -1.0895 0.4160 0.8948 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03616788 > 50_R_18_24_19_51 > 67.1023 > 7.61526e-05 > 1 > 50_R_18_24_19_51 > 50_R_18_24_19_51 > ZINC03616788-1416 $$$$ ZINC03616807 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.6114 6.9481 -2.7671 C 0 0 0 0 0 0 -0.5137 5.4865 -2.3594 C 0 0 0 0 0 0 -1.4138 4.5699 -2.9412 C 0 0 0 0 0 0 -1.3756 3.2046 -2.6067 C 0 0 0 0 0 0 -0.4314 2.7402 -1.6663 C 0 0 0 0 0 0 0.4920 3.6520 -1.1041 C 0 0 0 0 0 0 0.4572 5.0247 -1.4329 C 0 0 0 0 0 0 1.4771 5.9641 -0.7840 C 0 0 0 0 0 0 1.3031 6.0154 0.7422 C 0 0 0 0 0 0 2.9150 5.5927 -1.1785 C 0 0 0 0 0 0 -0.4646 1.3023 -1.3404 C 0 0 0 0 0 0 -1.3356 0.4992 -1.9815 C 0 0 0 0 0 0 -2.2890 1.0047 -2.9937 C 0 0 0 0 0 0 -3.0705 0.2566 -3.5691 O 0 0 0 0 0 0 -2.2643 2.3501 -3.2208 O 0 0 0 0 0 0 0.4473 0.7684 -0.2485 C 0 0 0 0 0 0 0.8899 0.9909 2.2120 C 0 0 1 0 0 0 1.0549 -0.0888 2.2156 H 0 0 0 0 0 0 2.2652 1.6844 2.1519 C 0 0 0 0 0 0 0.1134 1.3465 3.4677 C 0 0 0 0 0 0 -0.0423 2.6942 3.8699 C 0 0 0 0 0 0 -0.7924 3.0086 5.0192 C 0 0 0 0 0 0 -1.3931 1.9830 5.7721 C 0 0 0 0 0 0 -1.2427 0.6408 5.3777 C 0 0 0 0 0 0 -0.4933 0.3225 4.2290 C 0 0 0 0 0 0 0.3150 7.2793 -3.2376 H 0 0 0 0 0 0 -1.4178 7.1125 -3.4829 H 0 0 0 0 0 0 -0.8105 7.5790 -1.9002 H 0 0 0 0 0 0 -2.1453 4.9109 -3.6611 H 0 0 0 0 0 0 1.2598 3.3225 -0.4237 H 0 0 0 0 0 0 1.3213 6.9810 -1.1398 H 0 0 0 0 0 0 1.4935 5.0526 1.2130 H 0 0 0 0 0 0 1.9900 6.7375 1.1858 H 0 0 0 0 0 0 0.2921 6.3279 1.0071 H 0 0 0 0 0 0 3.0354 5.6087 -2.2627 H 0 0 0 0 0 0 3.6297 6.3053 -0.7648 H 0 0 0 0 0 0 3.2005 4.6019 -0.8273 H 0 0 0 0 0 0 -1.3896 -0.5584 -1.7666 H 0 0 0 0 0 0 0.3906 -0.3211 -0.2065 H 0 0 0 0 0 0 1.4800 1.0198 -0.4931 H 0 0 0 0 0 0 2.8646 1.3390 1.3095 H 0 0 0 0 0 0 2.1894 2.7693 2.0787 H 0 0 0 0 0 0 2.8411 1.4628 3.0524 H 0 0 0 0 0 0 0.4093 3.5059 3.3180 H 0 0 0 0 0 0 -0.9062 4.0378 5.3321 H 0 0 0 0 0 0 -1.9651 2.2254 6.6577 H 0 0 0 0 0 0 -1.7009 -0.1442 5.9644 H 0 0 0 0 0 0 -0.3890 -0.7179 3.9529 H 0 0 0 0 0 0 0.0318 1.3273 1.0584 N 0 3 0 0 0 0 -0.8937 0.9808 1.2738 H 0 0 0 0 0 0 -0.0392 2.3328 0.9925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 17 49 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03616807 > 17_S_49_20_19_18 > 13.8866 > 8.63429e-05 > 1 > 17_S_49_20_19_18 > 17_S_49_20_19_18 > ZINC03616807-1417 $$$$ ZINC03616810 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.3017 5.6696 -0.2366 C 0 0 0 0 0 0 -0.2255 4.1534 -0.1504 C 0 0 0 0 0 0 1.0295 3.5619 0.1014 C 0 0 0 0 0 0 1.1679 2.1654 0.1905 C 0 0 0 0 0 0 0.0389 1.3365 0.0159 C 0 0 0 0 0 0 -1.2261 1.9285 -0.2077 C 0 0 0 0 0 0 -1.3716 3.3302 -0.3015 C 0 0 0 0 0 0 -2.7645 3.9119 -0.5574 C 0 0 0 0 0 0 -3.3104 3.4773 -1.9262 C 0 0 0 0 0 0 -3.7392 3.5649 0.5788 C 0 0 0 0 0 0 0.2613 -0.1197 0.0956 C 0 0 0 0 0 0 1.4935 -0.5852 0.3785 C 0 0 0 0 0 0 2.6534 0.3074 0.5936 C 0 0 0 0 0 0 3.7657 -0.1370 0.8521 O 0 0 0 0 0 0 2.4144 1.6434 0.4565 O 0 0 0 0 0 0 -0.8914 -1.0669 -0.1939 C 0 0 0 0 0 0 -2.4987 -1.6986 -2.0037 C 0 0 2 0 0 0 -3.2365 -1.6081 -1.2034 H 0 0 0 0 0 0 -2.2161 -3.1963 -2.2200 C 0 0 0 0 0 0 -3.0782 -1.0168 -3.2304 C 0 0 0 0 0 0 -2.4799 -1.1724 -4.5027 C 0 0 0 0 0 0 -3.0081 -0.4992 -5.6210 C 0 0 0 0 0 0 -4.1331 0.3336 -5.4773 C 0 0 0 0 0 0 -4.7343 0.4914 -4.2151 C 0 0 0 0 0 0 -4.2094 -0.1810 -3.0951 C 0 0 0 0 0 0 -0.6824 5.9830 -1.2092 H 0 0 0 0 0 0 -0.9548 6.0670 0.5412 H 0 0 0 0 0 0 0.6787 6.1293 -0.1060 H 0 0 0 0 0 0 1.9048 4.1831 0.2339 H 0 0 0 0 0 0 -2.1171 1.3294 -0.2968 H 0 0 0 0 0 0 -2.7119 4.9989 -0.5843 H 0 0 0 0 0 0 -3.4496 2.3999 -1.9912 H 0 0 0 0 0 0 -4.2754 3.9446 -2.1266 H 0 0 0 0 0 0 -2.6343 3.7774 -2.7279 H 0 0 0 0 0 0 -3.3596 3.9218 1.5373 H 0 0 0 0 0 0 -4.7083 4.0396 0.4195 H 0 0 0 0 0 0 -3.9113 2.4930 0.6676 H 0 0 0 0 0 0 1.6937 -1.6451 0.4429 H 0 0 0 0 0 0 -0.5943 -2.0957 0.0178 H 0 0 0 0 0 0 -1.7253 -0.8366 0.4718 H 0 0 0 0 0 0 -1.4561 -3.3776 -2.9804 H 0 0 0 0 0 0 -1.8848 -3.6835 -1.3023 H 0 0 0 0 0 0 -3.1225 -3.7131 -2.5410 H 0 0 0 0 0 0 -1.6177 -1.8071 -4.6489 H 0 0 0 0 0 0 -2.5557 -0.6228 -6.5958 H 0 0 0 0 0 0 -4.5404 0.8460 -6.3385 H 0 0 0 0 0 0 -5.6039 1.1265 -4.1119 H 0 0 0 0 0 0 -4.6950 -0.0457 -2.1384 H 0 0 0 0 0 0 -1.2859 -0.9523 -1.6159 N 0 3 0 0 0 0 -0.5223 -1.2280 -2.2163 H 0 0 0 0 0 0 -1.4766 0.0227 -1.8084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 17 49 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03616810 > 17_R_49_20_19_18 > 13.6218 > 6.14346e-05 > 1 > 17_R_49_20_19_18 > 17_R_49_20_19_18 > ZINC03616810-1418 $$$$ ZINC03616813 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.4129 1.8410 2.7043 C 0 0 0 0 0 0 0.1387 1.0202 2.4262 C 0 0 1 0 0 0 0.4147 -0.0365 2.4082 H 0 0 0 0 0 0 -0.9215 1.2005 3.4986 C 0 0 0 0 0 0 -1.2953 2.4899 3.9452 C 0 0 0 0 0 0 -2.3029 2.6390 4.9174 C 0 0 0 0 0 0 -2.9450 1.5050 5.4479 C 0 0 0 0 0 0 -2.5787 0.2197 5.0081 C 0 0 0 0 0 0 -1.5715 0.0669 4.0362 C 0 0 0 0 0 0 0.2320 0.8873 -0.0748 C 0 0 0 0 0 0 -0.4847 1.3843 -1.3191 C 0 0 0 0 0 0 -1.1681 0.5395 -2.1154 C 0 0 0 0 0 0 -1.9404 0.9977 -3.2906 C 0 0 0 0 0 0 -2.5523 0.2100 -4.0023 O 0 0 0 0 0 0 -1.9548 2.3433 -3.5112 O 0 0 0 0 0 0 -1.2505 3.2451 -2.7448 C 0 0 0 0 0 0 -0.4723 2.8256 -1.6312 C 0 0 0 0 0 0 0.2821 3.7779 -0.8955 C 0 0 0 0 0 0 0.2080 5.1286 -1.2731 C 0 0 0 0 0 0 -0.5715 5.5347 -2.3464 C 0 0 0 0 0 0 -1.3079 4.6097 -3.1028 C 0 0 0 0 0 0 -0.4839 7.0201 -2.5697 C 0 0 0 0 0 0 0.6378 7.4703 -1.6040 C 0 0 0 0 0 0 0.9259 6.2927 -0.6422 C 0 0 0 0 0 0 1.2371 2.9167 2.6784 H 0 0 0 0 0 0 1.8095 1.6033 3.6932 H 0 0 0 0 0 0 2.2069 1.6207 1.9905 H 0 0 0 0 0 0 -0.8199 3.3817 3.5630 H 0 0 0 0 0 0 -2.5845 3.6239 5.2651 H 0 0 0 0 0 0 -3.7155 1.6206 6.1983 H 0 0 0 0 0 0 -3.0707 -0.6490 5.4246 H 0 0 0 0 0 0 -1.3060 -0.9332 3.7217 H 0 0 0 0 0 0 0.2543 -0.2043 -0.0659 H 0 0 0 0 0 0 1.2703 1.2207 -0.0971 H 0 0 0 0 0 0 -1.1988 -0.5218 -1.9146 H 0 0 0 0 0 0 0.9269 3.5098 -0.0738 H 0 0 0 0 0 0 -1.8981 4.9334 -3.9490 H 0 0 0 0 0 0 -1.4375 7.4838 -2.3139 H 0 0 0 0 0 0 -0.2515 7.2565 -3.6092 H 0 0 0 0 0 0 0.4008 8.3987 -1.0828 H 0 0 0 0 0 0 1.5367 7.6609 -2.1922 H 0 0 0 0 0 0 0.5117 6.4865 0.3478 H 0 0 0 0 0 0 1.9952 6.1013 -0.5427 H 0 0 0 0 0 0 -0.4821 1.3637 1.1314 N 0 3 0 0 0 0 -0.6064 2.3651 1.0861 H 0 0 0 0 0 0 -1.4058 0.9515 1.1366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 44 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 1 44 1 M END > ZINC03616813 > 2_S_44_4_1_3 > 28.4734 > 7.11837e-05 > 1 > 2_S_44_4_1_3 > 2_S_44_4_1_3 > ZINC03616813-1419 $$$$ ZINC03616815 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.2328 4.4867 1.5478 C 0 0 0 0 0 0 -5.1483 3.3980 1.4463 C 0 0 2 0 0 0 -5.3525 2.8040 0.5528 H 0 0 0 0 0 0 -5.1422 2.4461 2.6297 C 0 0 0 0 0 0 -5.2068 2.9296 3.9576 C 0 0 0 0 0 0 -5.1632 2.0320 5.0416 C 0 0 0 0 0 0 -5.0523 0.6489 4.8089 C 0 0 0 0 0 0 -4.9868 0.1609 3.4910 C 0 0 0 0 0 0 -5.0303 1.0554 2.4046 C 0 0 0 0 0 0 -3.4422 4.5412 0.0149 C 0 0 0 0 0 0 -1.9623 4.8849 -0.0158 C 0 0 0 0 0 0 -1.5439 6.1652 -0.0342 C 0 0 0 0 0 0 -0.1138 6.5396 0.0135 C 0 0 0 0 0 0 0.2429 7.7116 -0.0073 O 0 0 0 0 0 0 0.7729 5.5086 0.1136 O 0 0 0 0 0 0 0.3988 4.1832 0.1099 C 0 0 0 0 0 0 -0.9672 3.7970 0.0283 C 0 0 0 0 0 0 -1.3116 2.4199 -0.0245 C 0 0 0 0 0 0 -0.2818 1.4679 0.0458 C 0 0 0 0 0 0 1.0476 1.8509 0.1492 C 0 0 0 0 0 0 1.4150 3.2052 0.1771 C 0 0 0 0 0 0 1.9688 0.6621 0.1967 C 0 0 0 0 0 0 1.0062 -0.5436 0.3118 C 0 0 0 0 0 0 -0.4210 -0.0310 0.0033 C 0 0 0 0 0 0 -7.2172 4.0335 1.6789 H 0 0 0 0 0 0 -6.0755 5.1643 2.3873 H 0 0 0 0 0 0 -6.2857 5.0931 0.6431 H 0 0 0 0 0 0 -5.2964 3.9846 4.1729 H 0 0 0 0 0 0 -5.2204 2.4003 6.0572 H 0 0 0 0 0 0 -5.0245 -0.0395 5.6429 H 0 0 0 0 0 0 -4.9097 -0.9042 3.3181 H 0 0 0 0 0 0 -4.9852 0.6519 1.4024 H 0 0 0 0 0 0 -4.0387 5.4391 -0.1564 H 0 0 0 0 0 0 -3.6727 3.8509 -0.7986 H 0 0 0 0 0 0 -2.2462 6.9859 -0.0642 H 0 0 0 0 0 0 -2.3254 2.0698 -0.1356 H 0 0 0 0 0 0 2.4551 3.4942 0.2397 H 0 0 0 0 0 0 2.6589 0.7214 1.0395 H 0 0 0 0 0 0 2.5508 0.6172 -0.7250 H 0 0 0 0 0 0 1.0287 -0.9003 1.3425 H 0 0 0 0 0 0 1.3024 -1.3831 -0.3183 H 0 0 0 0 0 0 -1.1504 -0.3924 0.7292 H 0 0 0 0 0 0 -0.7388 -0.3383 -0.9940 H 0 0 0 0 0 0 -3.7908 3.9662 1.3337 N 0 3 0 0 0 0 -3.1472 3.2090 1.5243 H 0 0 0 0 0 0 -3.6607 4.6538 2.0618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 44 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 1 44 1 M END > ZINC03616815 > 2_R_44_4_1_3 > 28.4347 > 7.68465e-05 > 1 > 2_R_44_4_1_3 > 2_R_44_4_1_3 > ZINC03616815-1420 $$$$ ZINC03616817 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.6212 2.0365 -0.6026 C 0 0 0 0 0 0 -2.3180 1.2924 -0.3595 C 0 0 0 0 0 0 -2.3377 -0.1134 -0.2885 C 0 0 0 0 0 0 -1.1532 -0.8317 -0.0545 C 0 0 0 0 0 0 0.0745 -0.1484 0.1046 C 0 0 0 0 0 0 1.3581 -0.8356 0.3451 C 0 0 0 0 0 0 2.4673 -0.1062 0.5695 C 0 0 0 0 0 0 2.4624 1.3710 0.5587 C 0 0 0 0 0 0 3.4815 2.0181 0.7687 O 0 0 0 0 0 0 1.2697 1.9622 0.2696 O 0 0 0 0 0 0 0.0966 1.2668 0.0595 C 0 0 0 0 0 0 -1.0976 1.9892 -0.1864 C 0 0 0 0 0 0 -1.0770 3.5130 -0.2441 C 0 0 0 0 0 0 1.4160 -2.3531 0.2841 C 0 0 0 0 0 0 1.1914 -4.2636 -1.3221 C 0 0 1 0 0 0 2.0350 -4.7032 -0.7853 H 0 0 0 0 0 0 -0.1010 -4.9152 -0.7932 C 0 0 0 0 0 0 1.4108 -4.5116 -2.8044 C 0 0 0 0 0 0 0.3718 -4.3000 -3.7411 C 0 0 0 0 0 0 0.6034 -4.5045 -5.1149 C 0 0 0 0 0 0 1.8713 -4.9182 -5.5629 C 0 0 0 0 0 0 2.9093 -5.1302 -4.6371 C 0 0 0 0 0 0 2.6813 -4.9267 -3.2627 C 0 0 0 0 0 0 -3.7823 2.7954 0.1639 H 0 0 0 0 0 0 -3.6070 2.5270 -1.5763 H 0 0 0 0 0 0 -4.4789 1.3634 -0.5817 H 0 0 0 0 0 0 -3.2730 -0.6452 -0.4012 H 0 0 0 0 0 0 -1.2310 -1.9045 0.0205 H 0 0 0 0 0 0 3.4242 -0.5752 0.7485 H 0 0 0 0 0 0 -1.6502 3.8799 -1.0954 H 0 0 0 0 0 0 -1.5114 3.9284 0.6655 H 0 0 0 0 0 0 -0.0714 3.9203 -0.3470 H 0 0 0 0 0 0 2.3904 -2.7036 0.6302 H 0 0 0 0 0 0 0.6744 -2.7739 0.9643 H 0 0 0 0 0 0 -0.1072 -5.9835 -1.0180 H 0 0 0 0 0 0 -0.1922 -4.8256 0.2895 H 0 0 0 0 0 0 -1.0015 -4.4883 -1.2352 H 0 0 0 0 0 0 -0.6150 -3.9872 -3.4317 H 0 0 0 0 0 0 -0.1923 -4.3504 -5.8313 H 0 0 0 0 0 0 2.0465 -5.0799 -6.6181 H 0 0 0 0 0 0 3.8802 -5.4552 -4.9865 H 0 0 0 0 0 0 3.4956 -5.1036 -2.5733 H 0 0 0 0 0 0 1.2132 -2.8023 -1.1121 N 0 3 0 0 0 0 1.9737 -2.4430 -1.6740 H 0 0 0 0 0 0 0.3608 -2.4077 -1.4832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 43 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03616817 > 15_S_43_18_17_16 > 16.9599 > 9.87564e-05 > 1 > 15_S_43_18_17_16 > 15_S_43_18_17_16 > ZINC03616817-1421 $$$$ ZINC03616819 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.5873 3.4981 0.0047 C 0 0 0 0 0 0 1.2020 2.8721 -0.0028 C 0 0 0 0 0 0 1.0854 1.4741 -0.1196 C 0 0 0 0 0 0 -0.1798 0.8637 -0.1399 C 0 0 0 0 0 0 -1.3512 1.6487 -0.0344 C 0 0 0 0 0 0 -2.7121 1.0776 -0.0392 C 0 0 0 0 0 0 -3.7758 1.9028 -0.0170 C 0 0 0 0 0 0 -3.6404 3.3726 0.0393 C 0 0 0 0 0 0 -4.6207 4.1076 0.0561 O 0 0 0 0 0 0 -2.3675 3.8530 0.1046 O 0 0 0 0 0 0 -1.2410 3.0576 0.0581 C 0 0 0 0 0 0 0.0363 3.6708 0.0875 C 0 0 0 0 0 0 0.1601 5.1869 0.1955 C 0 0 0 0 0 0 -2.8907 -0.4317 -0.0163 C 0 0 0 0 0 0 -2.3992 -2.4375 1.4000 C 0 0 2 0 0 0 -1.9091 -2.8348 0.5085 H 0 0 0 0 0 0 -3.8018 -3.0681 1.4891 C 0 0 0 0 0 0 -1.5184 -2.7743 2.5905 C 0 0 0 0 0 0 -2.0032 -2.6574 3.9144 C 0 0 0 0 0 0 -1.1600 -2.9413 5.0058 C 0 0 0 0 0 0 0.1709 -3.3404 4.7844 C 0 0 0 0 0 0 0.6600 -3.4583 3.4705 C 0 0 0 0 0 0 -0.1803 -3.1753 2.3768 C 0 0 0 0 0 0 2.6643 4.2768 -0.7549 H 0 0 0 0 0 0 2.8022 3.9420 0.9772 H 0 0 0 0 0 0 3.3633 2.7606 -0.2028 H 0 0 0 0 0 0 1.9751 0.8650 -0.2069 H 0 0 0 0 0 0 -0.2103 -0.2071 -0.2609 H 0 0 0 0 0 0 -4.7864 1.5202 -0.0185 H 0 0 0 0 0 0 0.4504 5.6087 -0.7670 H 0 0 0 0 0 0 -0.7686 5.6682 0.5014 H 0 0 0 0 0 0 0.9131 5.4660 0.9323 H 0 0 0 0 0 0 -3.9417 -0.6828 -0.1701 H 0 0 0 0 0 0 -2.3379 -0.8802 -0.8437 H 0 0 0 0 0 0 -4.3873 -2.6822 2.3239 H 0 0 0 0 0 0 -4.3805 -2.9046 0.5795 H 0 0 0 0 0 0 -3.7259 -4.1491 1.6207 H 0 0 0 0 0 0 -3.0207 -2.3582 4.1210 H 0 0 0 0 0 0 -1.5322 -2.8598 6.0183 H 0 0 0 0 0 0 0.8157 -3.5634 5.6239 H 0 0 0 0 0 0 1.6818 -3.7732 3.3062 H 0 0 0 0 0 0 0.2203 -3.2814 1.3781 H 0 0 0 0 0 0 -2.4483 -0.9659 1.2916 N 0 3 0 0 0 0 -3.0316 -0.6035 2.0321 H 0 0 0 0 0 0 -1.5089 -0.6337 1.4665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 43 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03616819 > 15_R_43_18_17_16 > 16.9956 > 9.09391e-05 > 1 > 15_R_43_18_17_16 > 15_R_43_18_17_16 > ZINC03616819-1422 $$$$ ZINC03617011 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.1424 2.1288 -7.1363 C 0 0 0 0 0 0 -0.7621 2.4397 -5.8957 O 0 0 0 0 0 0 -1.8287 3.3134 -5.9068 C 0 0 0 0 0 0 -2.4690 3.7663 -7.0874 C 0 0 0 0 0 0 -3.5604 4.6530 -7.0120 C 0 0 0 0 0 0 -4.0229 5.1003 -5.7611 C 0 0 0 0 0 0 -3.3953 4.6557 -4.5832 C 0 0 0 0 0 0 -2.3087 3.7592 -4.6550 C 0 0 0 0 0 0 -1.6924 3.3358 -3.5059 O 0 0 0 0 0 0 -2.3892 2.3130 -2.8181 C 0 0 1 0 0 0 -3.4462 2.5585 -2.6936 H 0 0 0 0 0 0 -2.2362 0.9408 -3.4720 C 0 0 0 0 0 0 -2.3915 -0.0547 -2.3172 C 0 0 0 0 0 0 -1.7537 2.0825 -1.4473 C 0 0 0 0 0 0 -1.1876 0.0300 -0.1171 C 0 0 0 0 0 0 -1.3131 0.5723 1.3276 C 0 0 0 0 0 0 -2.3644 -0.0496 2.0556 O 0 0 0 0 0 0 -3.6486 0.2974 1.8514 C 0 0 0 0 0 0 -3.9910 1.0559 0.9390 O 0 0 0 0 0 0 -4.5994 -0.3661 2.7838 C 0 0 0 0 0 0 -4.1586 -1.2623 3.7886 C 0 0 0 0 0 0 -5.0858 -1.8764 4.6536 C 0 0 0 0 0 0 -6.4599 -1.6021 4.5254 C 0 0 0 0 0 0 -6.9084 -0.7123 3.5321 C 0 0 0 0 0 0 -5.9830 -0.0976 2.6661 C 0 0 0 0 0 0 0.7346 1.5073 -6.9558 H 0 0 0 0 0 0 -0.8137 1.5680 -7.7880 H 0 0 0 0 0 0 0.1941 3.0290 -7.6531 H 0 0 0 0 0 0 -2.1427 3.4495 -8.0664 H 0 0 0 0 0 0 -4.0391 4.9971 -7.9184 H 0 0 0 0 0 0 -4.8528 5.7912 -5.7078 H 0 0 0 0 0 0 -3.7441 5.0170 -3.6270 H 0 0 0 0 0 0 -1.2336 0.8481 -3.8926 H 0 0 0 0 0 0 -2.9472 0.7762 -4.2828 H 0 0 0 0 0 0 -1.7214 -0.9059 -2.4524 H 0 0 0 0 0 0 -3.4104 -0.4437 -2.2784 H 0 0 0 0 0 0 -2.0892 2.8169 -0.7135 H 0 0 0 0 0 0 -0.6693 2.1731 -1.5387 H 0 0 0 0 0 0 -0.1638 0.1591 -0.4725 H 0 0 0 0 0 0 -1.3671 -1.0467 -0.1022 H 0 0 0 0 0 0 -1.4133 1.6587 1.3456 H 0 0 0 0 0 0 -0.3917 0.3460 1.8652 H 0 0 0 0 0 0 -3.1105 -1.4922 3.9151 H 0 0 0 0 0 0 -4.7442 -2.5583 5.4199 H 0 0 0 0 0 0 -7.1702 -2.0724 5.1913 H 0 0 0 0 0 0 -7.9643 -0.5002 3.4376 H 0 0 0 0 0 0 -6.3484 0.5861 1.9125 H 0 0 0 0 0 0 -2.1210 0.6978 -1.0664 N 0 3 2 0 0 0 -3.0170 0.7723 -0.5836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03617011 > 10_S_9_14_12_11 > 48_S_14_15_13_49 > 51.0037 > 0.000103016 > 1 > 10_S_9_14_12_11 > 48_S_14_15_13_49 > 10_S_9_14_12_11 > 48_S_14_15_13_49 > ZINC03617011-1423 $$$$ ZINC03619394 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.8160 3.1827 0.3211 C 0 0 0 0 0 0 -1.3136 2.4755 -0.7877 C 0 0 0 0 0 0 0.0606 2.5237 -1.0915 C 0 0 0 0 0 0 0.9384 3.2834 -0.2887 C 0 0 0 0 0 0 0.4314 3.9853 0.8263 C 0 0 0 0 0 0 -0.9430 3.9364 1.1285 C 0 0 0 0 0 0 2.4234 3.3425 -0.6158 C 0 0 0 0 0 0 2.8268 4.3562 -1.7312 C 0 0 1 0 0 0 2.7270 3.6813 -3.1253 C 0 0 0 0 0 0 1.6965 3.6221 -3.8020 O 0 0 0 0 0 0 4.0683 3.3162 -3.5858 C 0 0 0 0 0 0 4.4407 2.5922 -4.7333 C 0 0 0 0 0 0 5.8193 2.4151 -4.9876 C 0 0 0 0 0 0 6.7889 2.9627 -4.1125 C 0 0 0 0 0 0 6.3948 3.6921 -2.9680 C 0 0 0 0 0 0 5.0185 3.8494 -2.7255 C 0 0 0 0 0 0 4.3550 4.5667 -1.6312 C 0 0 0 0 0 0 4.8941 5.2529 -0.7655 O 0 0 0 0 0 0 2.0577 5.7233 -1.6315 C 0 0 0 0 0 0 2.1183 6.6145 -2.8076 C 0 0 0 0 0 0 2.0973 7.1900 -3.8835 C 0 0 0 0 0 0 2.0085 7.7039 -5.2589 C 0 0 0 0 0 0 2.9583 5.7768 -6.5198 C 0 0 0 0 0 0 2.5999 4.4833 -7.2709 C 0 0 0 0 0 0 1.7195 4.7809 -8.4921 C 0 0 0 0 0 0 0.4827 5.5861 -8.0698 C 0 0 0 0 0 0 0.8805 6.8552 -7.2947 C 0 0 0 0 0 0 -2.8697 3.1401 0.5583 H 0 0 0 0 0 0 -1.9834 1.8892 -1.4004 H 0 0 0 0 0 0 0.4312 1.9697 -1.9420 H 0 0 0 0 0 0 1.0909 4.5643 1.4576 H 0 0 0 0 0 0 -1.3280 4.4718 1.9849 H 0 0 0 0 0 0 2.9546 3.5738 0.3101 H 0 0 0 0 0 0 2.7487 2.3327 -0.8752 H 0 0 0 0 0 0 3.6954 2.1726 -5.3947 H 0 0 0 0 0 0 6.1404 1.8515 -5.8529 H 0 0 0 0 0 0 7.8407 2.8159 -4.3173 H 0 0 0 0 0 0 7.1286 4.1124 -2.2929 H 0 0 0 0 0 0 0.9938 5.5584 -1.4661 H 0 0 0 0 0 0 2.4093 6.2934 -0.7701 H 0 0 0 0 0 0 1.1913 8.4269 -5.2792 H 0 0 0 0 0 0 2.9293 8.2194 -5.5375 H 0 0 0 0 0 0 3.5857 6.4106 -7.1497 H 0 0 0 0 0 0 3.5569 5.5237 -5.6433 H 0 0 0 0 0 0 2.0816 3.7933 -6.6023 H 0 0 0 0 0 0 3.5108 3.9708 -7.5864 H 0 0 0 0 0 0 1.4166 3.8497 -8.9746 H 0 0 0 0 0 0 2.2910 5.3383 -9.2368 H 0 0 0 0 0 0 -0.1703 4.9621 -7.4566 H 0 0 0 0 0 0 -0.1011 5.8556 -8.9521 H 0 0 0 0 0 0 -0.0252 7.3692 -6.9676 H 0 0 0 0 0 0 1.4137 7.5451 -7.9520 H 0 0 0 0 0 0 1.7296 6.5214 -6.1194 N 0 3 0 0 0 0 1.1811 5.8843 -5.5538 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 3 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03619394 > 81.6935 > 0.00012149 > 1 > 8_ANR_7_9_17_19 > 8_ANR_7_9_17_19 > ZINC03619394-1424 $$$$ ZINC03619398 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.6258 4.5685 -6.8168 C 0 0 0 0 0 0 -0.0417 3.8683 -5.5755 C 0 0 0 0 0 0 2.3407 3.8026 -6.3583 C 0 0 0 0 0 0 2.4085 2.2813 -6.5686 C 0 0 0 0 0 0 1.5413 5.6324 -4.8668 C 0 0 0 0 0 0 2.6534 5.6676 -3.9052 C 0 0 0 0 0 0 3.5834 5.5808 -3.1200 C 0 0 0 0 0 0 4.7147 5.3242 -2.2103 C 0 0 0 0 0 0 5.1463 3.8340 -2.0062 C 0 0 1 0 0 0 5.5692 3.1431 -3.3289 C 0 0 0 0 0 0 4.8067 2.9723 -4.2857 O 0 0 0 0 0 0 6.9787 2.7532 -3.2591 C 0 0 0 0 0 0 7.7577 2.0835 -4.2206 C 0 0 0 0 0 0 9.1129 1.8249 -3.9140 C 0 0 0 0 0 0 9.6615 2.2336 -2.6741 C 0 0 0 0 0 0 8.8633 2.9069 -1.7220 C 0 0 0 0 0 0 7.5165 3.1533 -2.0441 C 0 0 0 0 0 0 6.4912 3.8279 -1.2438 C 0 0 0 0 0 0 6.6339 4.3301 -0.1304 O 0 0 0 0 0 0 4.1465 2.9537 -1.1890 C 0 0 0 0 0 0 2.7231 2.7966 -1.7191 C 0 0 0 0 0 0 2.4151 1.7769 -2.6457 C 0 0 0 0 0 0 1.0853 1.5692 -3.0602 C 0 0 0 0 0 0 0.0542 2.3820 -2.5518 C 0 0 0 0 0 0 0.3561 3.4091 -1.6374 C 0 0 0 0 0 0 1.6847 3.6099 -1.2157 C 0 0 0 0 0 0 -0.5561 5.6548 -6.7513 H 0 0 0 0 0 0 -0.1391 4.2514 -7.7393 H 0 0 0 0 0 0 -1.6839 4.3246 -6.9241 H 0 0 0 0 0 0 -0.1492 2.7883 -5.6796 H 0 0 0 0 0 0 -0.6478 4.1290 -4.7064 H 0 0 0 0 0 0 2.1046 4.3007 -7.2992 H 0 0 0 0 0 0 3.3440 4.1431 -6.0995 H 0 0 0 0 0 0 2.6463 1.7560 -5.6432 H 0 0 0 0 0 0 1.4817 1.8709 -6.9693 H 0 0 0 0 0 0 3.1955 2.0346 -7.2830 H 0 0 0 0 0 0 0.6590 6.0047 -4.3435 H 0 0 0 0 0 0 1.7451 6.2964 -5.7084 H 0 0 0 0 0 0 4.4520 5.7630 -1.2465 H 0 0 0 0 0 0 5.5532 5.9125 -2.5882 H 0 0 0 0 0 0 7.3335 1.7752 -5.1659 H 0 0 0 0 0 0 9.7384 1.3112 -4.6309 H 0 0 0 0 0 0 10.7003 2.0294 -2.4539 H 0 0 0 0 0 0 9.2741 3.2242 -0.7729 H 0 0 0 0 0 0 4.0782 3.3428 -0.1710 H 0 0 0 0 0 0 4.5594 1.9497 -1.0679 H 0 0 0 0 0 0 3.1930 1.1201 -3.0119 H 0 0 0 0 0 0 0.8528 0.7564 -3.7349 H 0 0 0 0 0 0 -0.9732 2.1964 -2.8342 H 0 0 0 0 0 0 -0.4370 4.0162 -1.2222 H 0 0 0 0 0 0 1.8992 4.3741 -0.4804 H 0 0 0 0 0 0 1.3807 4.2129 -5.2894 N 0 3 0 0 0 0 1.6292 3.6696 -4.4679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 52 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 7 3 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03619398 > 65.6399 > 9.49486e-05 > 1 > 9_ANR_8_10_18_20 > 9_ANR_8_10_18_20 > ZINC03619398-1425 $$$$ ZINC03619402 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.6323 7.5191 -1.7285 C 0 0 0 0 0 0 1.4918 7.1383 -0.2384 C 0 0 0 0 0 0 0.0551 6.6119 -0.0174 C 0 0 0 0 0 0 2.4009 5.7976 1.6781 C 0 0 0 0 0 0 2.0111 4.3798 1.6814 C 0 0 0 0 0 0 1.7629 3.2072 1.4523 C 0 0 0 0 0 0 1.5986 1.8534 0.8871 C 0 0 0 0 0 0 0.9179 1.7126 -0.5249 C 0 0 1 0 0 0 -0.6273 1.6059 -0.4020 C 0 0 0 0 0 0 -1.2075 0.9386 0.4541 O 0 0 0 0 0 0 -1.2594 2.4612 -1.4129 C 0 0 0 0 0 0 -2.6208 2.5677 -1.7497 C 0 0 0 0 0 0 -2.9872 3.4963 -2.7498 C 0 0 0 0 0 0 -2.0070 4.3000 -3.3813 C 0 0 0 0 0 0 -0.6454 4.1892 -3.0200 C 0 0 0 0 0 0 -0.2999 3.2505 -2.0299 C 0 0 0 0 0 0 1.0093 2.9797 -1.4351 C 0 0 0 0 0 0 2.0006 3.7202 -1.5219 O 0 0 0 0 0 0 1.4702 0.4360 -1.2065 C 0 0 0 0 0 0 2.2783 0.4765 -2.3753 C 0 0 0 0 0 0 2.7768 -0.7079 -2.9509 C 0 0 0 0 0 0 2.4905 -1.9541 -2.3676 C 0 0 0 0 0 0 1.7094 -2.0141 -1.2011 C 0 0 0 0 0 0 1.2106 -0.8314 -0.6245 C 0 0 0 0 0 0 3.9483 6.4704 -0.1778 C 0 0 0 0 0 0 4.4973 7.7624 0.4622 C 0 0 0 0 0 0 4.9002 5.2776 0.0451 C 0 0 0 0 0 0 1.6588 6.6392 -2.3733 H 0 0 0 0 0 0 0.7901 8.1307 -2.0569 H 0 0 0 0 0 0 2.5213 8.1184 -1.9269 H 0 0 0 0 0 0 1.5978 8.0540 0.3465 H 0 0 0 0 0 0 -0.1947 6.4521 1.0308 H 0 0 0 0 0 0 -0.6814 7.3262 -0.3898 H 0 0 0 0 0 0 -0.1206 5.6763 -0.5459 H 0 0 0 0 0 0 1.6560 6.3874 2.2121 H 0 0 0 0 0 0 3.3289 5.8915 2.2410 H 0 0 0 0 0 0 1.0834 1.2469 1.6337 H 0 0 0 0 0 0 2.6089 1.4454 0.8338 H 0 0 0 0 0 0 -3.3633 1.9521 -1.2593 H 0 0 0 0 0 0 -4.0258 3.5917 -3.0363 H 0 0 0 0 0 0 -2.3071 5.0019 -4.1473 H 0 0 0 0 0 0 0.1057 4.8026 -3.4972 H 0 0 0 0 0 0 2.5440 1.4029 -2.8622 H 0 0 0 0 0 0 3.3846 -0.6630 -3.8437 H 0 0 0 0 0 0 2.8731 -2.8628 -2.8110 H 0 0 0 0 0 0 1.4927 -2.9709 -0.7467 H 0 0 0 0 0 0 0.6191 -0.9160 0.2770 H 0 0 0 0 0 0 3.9651 6.6092 -1.2581 H 0 0 0 0 0 0 4.5621 7.7003 1.5485 H 0 0 0 0 0 0 5.5049 7.9710 0.0983 H 0 0 0 0 0 0 3.8928 8.6349 0.2135 H 0 0 0 0 0 0 4.5235 4.3687 -0.4269 H 0 0 0 0 0 0 5.8769 5.4790 -0.3982 H 0 0 0 0 0 0 5.0767 5.0595 1.0984 H 0 0 0 0 0 0 2.5366 6.1614 0.2310 N 0 3 0 0 0 0 2.3332 5.3081 -0.2827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 55 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 55 1 0 0 0 5 6 3 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 48 1 0 0 0 25 55 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03619402 > 109.125 > 0.0001003 > 1 > 8_ANR_7_9_17_19 > 8_ANR_7_9_17_19 > ZINC03619402-1426 $$$$ ZINC03619405 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.2655 -2.7154 -1.0028 C 0 0 0 0 0 0 0.4154 -2.4029 0.1858 C 0 0 0 0 0 0 0.5475 -1.0617 0.5913 C 0 0 0 0 0 0 -0.0058 -0.0033 -0.1743 C 0 0 0 0 0 0 -0.6769 -0.3405 -1.3811 C 0 0 0 0 0 0 -0.8078 -1.6826 -1.7863 C 0 0 0 0 0 0 0.1767 1.4585 0.3052 C 0 0 1 0 0 0 -0.3998 1.6441 1.7364 C 0 0 0 0 0 0 0.1145 1.1824 2.7549 O 0 0 0 0 0 0 -1.5396 2.5672 1.6947 C 0 0 0 0 0 0 -2.3658 2.9910 2.7515 C 0 0 0 0 0 0 -3.3869 3.9249 2.4646 C 0 0 0 0 0 0 -3.5624 4.4190 1.1491 C 0 0 0 0 0 0 -2.7174 3.9877 0.1018 C 0 0 0 0 0 0 -1.7109 3.0528 0.4066 C 0 0 0 0 0 0 -0.6881 2.4884 -0.4775 C 0 0 0 0 0 0 -0.4376 2.8794 -1.6185 O 0 0 0 0 0 0 1.6954 1.8348 0.2488 C 0 0 0 0 0 0 2.0617 3.2272 0.5932 C 0 0 0 0 0 0 2.2639 4.4037 0.8513 C 0 0 0 0 0 0 2.4143 5.8411 1.1372 C 0 0 0 0 0 0 0.0449 6.2504 1.8707 C 0 0 0 0 0 0 -0.9763 7.3551 1.6233 C 0 0 0 0 0 0 -0.1125 8.5511 1.2238 C 0 0 0 0 0 0 1.1698 7.9459 0.6295 C 0 0 0 0 0 0 -0.3666 -3.7452 -1.3158 H 0 0 0 0 0 0 0.8388 -3.1948 0.7875 H 0 0 0 0 0 0 1.0829 -0.8611 1.5089 H 0 0 0 0 0 0 -1.1029 0.4069 -2.0340 H 0 0 0 0 0 0 -1.3235 -1.9221 -2.7057 H 0 0 0 0 0 0 -2.2277 2.6030 3.7524 H 0 0 0 0 0 0 -4.0494 4.2535 3.2542 H 0 0 0 0 0 0 -4.3597 5.1204 0.9435 H 0 0 0 0 0 0 -2.8491 4.3527 -0.9082 H 0 0 0 0 0 0 2.2673 1.1876 0.9149 H 0 0 0 0 0 0 2.0764 1.6451 -0.7558 H 0 0 0 0 0 0 2.7388 5.9912 2.1684 H 0 0 0 0 0 0 3.1888 6.2294 0.4734 H 0 0 0 0 0 0 -0.3987 5.2574 1.7959 H 0 0 0 0 0 0 0.4588 6.3541 2.8759 H 0 0 0 0 0 0 -1.6029 7.5552 2.4945 H 0 0 0 0 0 0 -1.6378 7.0770 0.8005 H 0 0 0 0 0 0 0.1330 9.1432 2.1078 H 0 0 0 0 0 0 -0.6260 9.2145 0.5254 H 0 0 0 0 0 0 2.0445 8.3856 1.1137 H 0 0 0 0 0 0 1.2514 8.1511 -0.4394 H 0 0 0 0 0 0 1.1016 6.4810 0.8567 N 0 3 0 0 0 0 0.7584 6.0893 -0.0110 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 3 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03619405 > 116.006 > 0.000135789 > 1 > 7_ANR_4_8_16_18 > 7_ANR_4_8_16_18 > ZINC03619405-1427 $$$$ ZINC03619748 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.8811 -2.4249 -3.0754 C 0 0 0 0 0 0 -5.2774 -2.5455 -1.6737 C 0 0 2 0 0 0 -5.8700 -1.9387 -0.9862 H 0 0 0 0 0 0 -3.8006 -2.1034 -1.6326 C 0 0 0 0 0 0 -3.4162 -3.7487 0.1318 C 0 0 0 0 0 0 -4.9035 -4.1440 0.0456 C 0 0 1 0 0 0 -5.4935 -3.5423 0.7398 H 0 0 0 0 0 0 -5.3501 -3.9097 -1.2830 O 0 0 0 0 0 0 -5.1315 -5.6237 0.3654 C 0 0 0 0 0 0 -1.7871 -1.9234 -0.1757 C 0 0 0 0 0 0 -1.5800 -0.3808 -0.1703 C 0 0 1 0 0 0 -1.9923 0.0306 -1.0889 H 0 0 0 0 0 0 -2.3930 0.2854 0.9693 C 0 0 0 0 0 0 -0.0604 0.0126 -0.1534 C 0 0 0 0 0 0 0.7353 -0.6107 -1.3207 C 0 0 0 0 0 0 0.1788 -0.7429 -2.6193 C 0 0 0 0 0 0 0.9188 -1.3175 -3.6707 C 0 0 0 0 0 0 2.2314 -1.7669 -3.4451 C 0 0 0 0 0 0 2.8047 -1.6339 -2.1686 C 0 0 0 0 0 0 2.0649 -1.0580 -1.1179 C 0 0 0 0 0 0 0.1149 1.5427 -0.1417 C 0 0 0 0 0 0 -0.0796 2.2996 -1.3227 C 0 0 0 0 0 0 0.0695 3.7000 -1.3191 C 0 0 0 0 0 0 0.4096 4.3696 -0.1307 C 0 0 0 0 0 0 0.5976 3.6367 1.0542 C 0 0 0 0 0 0 0.4505 2.2361 1.0499 C 0 0 0 0 0 0 0.3849 -0.5450 1.0672 O 0 0 0 0 0 0 -5.3408 -3.0392 -3.7966 H 0 0 0 0 0 0 -6.9212 -2.7533 -3.0805 H 0 0 0 0 0 0 -5.8606 -1.3943 -3.4313 H 0 0 0 0 0 0 -3.7406 -1.0490 -1.9022 H 0 0 0 0 0 0 -3.2280 -2.6538 -2.3823 H 0 0 0 0 0 0 -2.8194 -4.4077 -0.5027 H 0 0 0 0 0 0 -3.0607 -3.8899 1.1544 H 0 0 0 0 0 0 -4.5846 -6.2694 -0.3227 H 0 0 0 0 0 0 -4.8103 -5.8665 1.3788 H 0 0 0 0 0 0 -6.1884 -5.8808 0.2853 H 0 0 0 0 0 0 -1.2164 -2.4032 -0.9714 H 0 0 0 0 0 0 -1.3821 -2.3269 0.7542 H 0 0 0 0 0 0 -2.2925 1.3711 0.9515 H 0 0 0 0 0 0 -3.4599 0.0826 0.8941 H 0 0 0 0 0 0 -2.0563 -0.0501 1.9513 H 0 0 0 0 0 0 -0.8165 -0.3930 -2.8413 H 0 0 0 0 0 0 0.4868 -1.4050 -4.6578 H 0 0 0 0 0 0 2.8039 -2.2020 -4.2526 H 0 0 0 0 0 0 3.8187 -1.9680 -1.9971 H 0 0 0 0 0 0 2.5443 -0.9634 -0.1552 H 0 0 0 0 0 0 -0.3383 1.8201 -2.2530 H 0 0 0 0 0 0 -0.0725 4.2634 -2.2306 H 0 0 0 0 0 0 0.5266 5.4444 -0.1277 H 0 0 0 0 0 0 0.8548 4.1518 1.9692 H 0 0 0 0 0 0 0.5879 1.7128 1.9846 H 0 0 0 0 0 0 1.2716 -0.2386 1.1960 H 0 0 0 0 0 0 -3.2114 -2.3377 -0.2870 N 0 3 0 0 0 0 -3.7182 -1.7656 0.3751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 54 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03619748 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 11_R_14_10_13_12 > 41.0926 > 7.72542e-05 > 1 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 11_R_14_10_13_12 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 11_R_14_10_13_12 > ZINC03619748-1428 $$$$ ZINC03620230 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.2624 8.2891 2.4258 C 0 0 0 0 0 0 -0.2199 7.3489 2.5383 C 0 0 0 0 0 0 -0.1844 6.2293 1.6837 C 0 0 0 0 0 0 -1.1943 6.0434 0.7149 C 0 0 0 0 0 0 -2.2312 6.9945 0.5990 C 0 0 0 0 0 0 -2.2672 8.1131 1.4549 C 0 0 0 0 0 0 -1.1684 4.9217 -0.1463 N 0 0 0 0 0 0 -0.9862 3.5841 0.1588 C 0 0 0 0 0 0 -1.0423 2.8731 -1.0028 C 0 0 0 0 0 0 -1.2908 3.8660 -1.9984 C 0 0 0 0 0 0 -1.3737 5.0835 -1.4753 N 0 0 0 0 0 0 -1.4412 3.5481 -3.4424 C 0 0 0 0 0 0 -1.3891 2.4228 -3.9387 O 0 0 0 0 0 0 -1.6783 4.7631 -4.3450 C 0 0 0 0 0 0 -1.7761 4.3988 -5.8406 C 0 0 0 0 0 0 -3.0737 6.4341 -6.4326 C 0 0 0 0 0 0 -3.4371 7.4764 -7.5095 C 0 0 0 0 0 0 -4.3605 6.9126 -8.6033 C 0 0 0 0 0 0 -3.6715 5.9570 -9.5860 C 0 0 0 0 0 0 -2.9298 4.7880 -8.9178 C 0 0 0 0 0 0 -1.6618 5.2398 -8.1666 C 0 0 0 0 0 0 -0.8854 1.3735 -1.0800 C 0 0 0 0 0 0 -0.3219 0.8132 0.2470 C 0 0 0 0 0 0 -0.9492 1.4699 1.5001 C 0 0 0 0 0 0 -0.7713 3.0038 1.5191 C 0 0 0 0 0 0 -1.2894 9.1470 3.0831 H 0 0 0 0 0 0 0.5546 7.4888 3.2790 H 0 0 0 0 0 0 0.6282 5.5238 1.7681 H 0 0 0 0 0 0 -3.0037 6.8590 -0.1432 H 0 0 0 0 0 0 -3.0661 8.8355 1.3686 H 0 0 0 0 0 0 -2.5902 5.2474 -3.9957 H 0 0 0 0 0 0 -0.8590 5.4611 -4.1704 H 0 0 0 0 0 0 -0.8867 3.8253 -6.1108 H 0 0 0 0 0 0 -2.6279 3.7366 -6.0101 H 0 0 0 0 0 0 -3.9416 5.8018 -6.2342 H 0 0 0 0 0 0 -2.8772 6.9668 -5.5007 H 0 0 0 0 0 0 -2.5553 7.9573 -7.9353 H 0 0 0 0 0 0 -3.9879 8.2801 -7.0165 H 0 0 0 0 0 0 -4.7798 7.7438 -9.1739 H 0 0 0 0 0 0 -5.2197 6.4169 -8.1476 H 0 0 0 0 0 0 -2.9849 6.5169 -10.2238 H 0 0 0 0 0 0 -4.4281 5.5556 -10.2632 H 0 0 0 0 0 0 -2.6230 4.1076 -9.7146 H 0 0 0 0 0 0 -3.5982 4.2043 -8.2832 H 0 0 0 0 0 0 -1.2171 6.0951 -8.6781 H 0 0 0 0 0 0 -0.9041 4.4577 -8.2423 H 0 0 0 0 0 0 -0.2333 1.0757 -1.9020 H 0 0 0 0 0 0 -1.8508 0.9070 -1.2802 H 0 0 0 0 0 0 -0.4469 -0.2701 0.2774 H 0 0 0 0 0 0 0.7541 0.9918 0.2744 H 0 0 0 0 0 0 -2.0159 1.2414 1.5026 H 0 0 0 0 0 0 -0.5429 1.0328 2.4129 H 0 0 0 0 0 0 0.2407 3.2375 1.8490 H 0 0 0 0 0 0 -1.4511 3.4560 2.2423 H 0 0 0 0 0 0 -1.8780 5.5899 -6.7319 N 0 3 0 0 0 0 -1.0786 6.1658 -6.5027 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03620230 > 67.2887 > 8.48047e-05 > 1 > ZINC03620230-1429 $$$$ ZINC03620282 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.0807 5.4588 -3.2513 C 0 0 0 0 0 0 5.4941 4.9600 -3.1250 C 0 0 0 0 0 0 5.9800 5.9916 -2.0901 C 0 0 0 0 0 0 5.6502 5.4511 -0.8314 O 0 0 0 0 0 0 5.5946 6.2473 0.2512 C 0 0 0 0 0 0 6.0231 7.3990 0.2756 O 0 0 0 0 0 0 4.9078 5.5202 1.4432 C 0 0 0 0 0 0 4.7361 6.3533 2.7339 C 0 0 0 0 0 0 4.8418 5.7120 3.9946 C 0 0 0 0 0 0 4.6712 6.4292 5.1942 C 0 0 0 0 0 0 4.3784 7.8034 5.1578 C 0 0 0 0 0 0 4.2456 8.4548 3.9194 C 0 0 0 0 0 0 4.4145 7.7358 2.7203 C 0 0 0 0 0 0 3.5218 5.0454 0.9498 C 0 0 0 0 0 0 2.5527 5.9835 0.5132 C 0 0 0 0 0 0 1.2975 5.5599 0.0356 C 0 0 0 0 0 0 0.9887 4.1889 -0.0125 C 0 0 0 0 0 0 1.9335 3.2439 0.4259 C 0 0 0 0 0 0 3.1876 3.6685 0.9058 C 0 0 0 0 0 0 5.7530 4.4109 1.7009 O 0 0 0 0 0 0 3.8796 3.0631 -3.2875 C 0 0 0 0 0 0 4.5585 2.0632 -2.3154 C 0 0 0 0 0 0 4.3712 0.6028 -2.7551 C 0 0 0 0 0 0 2.8852 0.2534 -2.9003 C 0 0 0 0 0 0 2.1933 1.2189 -3.8701 C 0 0 0 0 0 0 2.3812 2.6818 -3.4359 C 0 0 0 0 0 0 2.1014 5.2234 -2.8329 H 0 0 0 0 0 0 3.3220 6.4621 -2.8997 H 0 0 0 0 0 0 2.9920 5.4985 -4.3384 H 0 0 0 0 0 0 6.2050 4.1346 -3.1115 H 0 0 0 0 0 0 5.5502 5.3729 -4.1337 H 0 0 0 0 0 0 7.0551 6.1607 -2.1685 H 0 0 0 0 0 0 5.4811 6.9507 -2.2392 H 0 0 0 0 0 0 5.0402 4.6515 4.0599 H 0 0 0 0 0 0 4.7575 5.9226 6.1453 H 0 0 0 0 0 0 4.2461 8.3543 6.0785 H 0 0 0 0 0 0 4.0100 9.5093 3.8911 H 0 0 0 0 0 0 4.2915 8.2752 1.7940 H 0 0 0 0 0 0 2.7571 7.0436 0.5607 H 0 0 0 0 0 0 0.5587 6.2892 -0.2682 H 0 0 0 0 0 0 0.0157 3.8629 -0.3544 H 0 0 0 0 0 0 1.6874 2.1907 0.4184 H 0 0 0 0 0 0 3.8845 2.9197 1.2567 H 0 0 0 0 0 0 6.5335 4.7594 2.1084 H 0 0 0 0 0 0 4.3339 2.9549 -4.2750 H 0 0 0 0 0 0 5.6275 2.2495 -2.2197 H 0 0 0 0 0 0 4.1459 2.1803 -1.3129 H 0 0 0 0 0 0 4.8366 -0.0675 -2.0304 H 0 0 0 0 0 0 4.8843 0.4294 -3.7025 H 0 0 0 0 0 0 2.3966 0.2910 -1.9249 H 0 0 0 0 0 0 2.7765 -0.7732 -3.2549 H 0 0 0 0 0 0 1.1299 0.9807 -3.9290 H 0 0 0 0 0 0 2.5919 1.0751 -4.8758 H 0 0 0 0 0 0 1.8553 2.8371 -2.4930 H 0 0 0 0 0 0 1.8859 3.3056 -4.1808 H 0 0 0 0 0 0 4.1106 4.4715 -2.8290 N 0 3 2 0 0 0 4.0437 4.4235 -1.8167 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 56 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 20 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03620282 > 56_R_21_2_1_57 > 68.2821 > 8.86713e-05 > 1 > 56_R_21_2_1_57 > 56_R_21_2_1_57 > ZINC03620282-1430 $$$$ ZINC03620444 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.3267 3.5576 -1.6021 C 0 0 0 0 0 0 -7.7576 3.9881 -0.1861 C 0 0 1 0 0 0 -7.6516 5.0730 -0.1327 H 0 0 0 0 0 0 -9.2501 3.6442 0.0342 C 0 0 0 0 0 0 -9.6520 4.0050 1.3465 O 0 0 0 0 0 0 -8.9347 3.3096 2.3546 C 0 0 0 0 0 0 -7.4496 3.7099 2.2565 C 0 0 2 0 0 0 -6.9018 3.1024 2.9801 H 0 0 0 0 0 0 -5.4505 3.5869 0.7714 C 0 0 0 0 0 0 -4.7144 2.3526 0.1758 C 0 0 2 0 0 0 -5.1608 2.1602 -0.7962 H 0 0 0 0 0 0 -4.9652 1.0952 1.0493 C 0 0 0 0 0 0 -3.1897 2.6329 -0.0769 C 0 0 0 0 0 0 -3.0154 3.8965 -0.9343 C 0 0 0 0 0 0 -3.3570 3.8708 -2.3074 C 0 0 0 0 0 0 -3.2311 5.0247 -3.1044 C 0 0 0 0 0 0 -2.7629 6.2237 -2.5379 C 0 0 0 0 0 0 -2.4186 6.2663 -1.1749 C 0 0 0 0 0 0 -2.5431 5.1119 -0.3778 C 0 0 0 0 0 0 -2.4269 1.4667 -0.7361 C 0 0 0 0 0 0 -3.0574 0.5456 -1.6115 C 0 0 0 0 0 0 -2.3270 -0.4984 -2.2116 C 0 0 0 0 0 0 -0.9512 -0.6344 -1.9569 C 0 0 0 0 0 0 -0.3053 0.2801 -1.1070 C 0 0 0 0 0 0 -1.0358 1.3235 -0.5065 C 0 0 0 0 0 0 -2.6964 2.8330 1.2323 O 0 0 0 0 0 0 -7.2516 5.1934 2.6497 C 0 0 0 0 0 0 -7.3539 2.4747 -1.7304 H 0 0 0 0 0 0 -7.9935 3.9849 -2.3534 H 0 0 0 0 0 0 -6.3262 3.9092 -1.8561 H 0 0 0 0 0 0 -9.4395 2.5820 -0.1315 H 0 0 0 0 0 0 -9.8724 4.1878 -0.6782 H 0 0 0 0 0 0 -9.0656 2.2319 2.2412 H 0 0 0 0 0 0 -9.3420 3.5749 3.3313 H 0 0 0 0 0 0 -5.0140 3.7828 1.7519 H 0 0 0 0 0 0 -5.2680 4.4950 0.1962 H 0 0 0 0 0 0 -4.6364 1.2546 2.0775 H 0 0 0 0 0 0 -6.0152 0.8091 1.0771 H 0 0 0 0 0 0 -4.4194 0.2260 0.6833 H 0 0 0 0 0 0 -3.7079 2.9594 -2.7683 H 0 0 0 0 0 0 -3.4825 4.9891 -4.1553 H 0 0 0 0 0 0 -2.6575 7.1080 -3.1511 H 0 0 0 0 0 0 -2.0513 7.1867 -0.7423 H 0 0 0 0 0 0 -2.2727 5.1826 0.6657 H 0 0 0 0 0 0 -4.1068 0.6177 -1.8453 H 0 0 0 0 0 0 -2.8193 -1.1963 -2.8741 H 0 0 0 0 0 0 -0.3892 -1.4336 -2.4196 H 0 0 0 0 0 0 0.7554 0.1839 -0.9210 H 0 0 0 0 0 0 -0.5017 2.0185 0.1233 H 0 0 0 0 0 0 -1.7544 2.8922 1.1657 H 0 0 0 0 0 0 -7.8143 5.8734 2.0093 H 0 0 0 0 0 0 -7.6008 5.3680 3.6687 H 0 0 0 0 0 0 -6.2074 5.5050 2.6247 H 0 0 0 0 0 0 -6.9225 3.3781 0.8975 N 0 3 0 0 0 0 -7.0390 2.3777 0.8152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 54 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 54 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03620444 > 2_S_54_4_1_3 > 7_S_54_6_27_8 > 10_S_13_9_12_11 > 57.889 > 7.59673e-05 > 1 > 2_S_54_4_1_3 > 7_S_54_6_27_8 > 10_S_13_9_12_11 > 2_S_54_4_1_3 > 7_S_54_6_27_8 > 10_S_13_9_12_11 > ZINC03620444-1431 $$$$ ZINC03620953 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.0553 11.0303 -0.6047 C 0 0 0 0 0 0 2.8752 10.6641 -1.6705 C 0 0 0 0 0 0 4.2613 8.7240 -0.9620 C 0 0 0 0 0 0 3.1337 7.7225 -0.6516 C 0 0 0 0 0 0 3.5817 6.2641 -0.8190 C 0 0 0 0 0 0 2.4843 5.4268 -0.5145 O 0 0 0 0 0 0 2.6269 4.0822 -0.6020 C 0 0 0 0 0 0 3.6789 3.5400 -0.9392 O 0 0 0 0 0 0 1.3496 3.3673 -0.2847 C 0 0 0 0 0 0 1.3206 1.9010 0.0081 C 0 0 0 0 0 0 2.4675 1.0737 0.1508 C 0 0 0 0 0 0 2.3425 -0.3009 0.4273 C 0 0 0 0 0 0 1.0715 -0.8778 0.5786 C 0 0 0 0 0 0 -0.0745 -0.0729 0.4653 C 0 0 0 0 0 0 0.0409 1.3095 0.1908 C 0 0 0 0 0 0 -1.2026 2.1578 0.1095 C 0 0 0 0 0 0 -2.3131 1.6318 0.1982 O 0 0 0 0 0 0 -0.9991 3.4982 -0.0645 N 0 0 0 0 0 0 0.2501 4.0549 -0.2907 N 0 0 0 0 0 0 -2.1141 4.3873 -0.0924 C 0 0 0 0 0 0 -2.2608 5.2844 -1.1753 C 0 0 0 0 0 0 -3.3360 6.1941 -1.2084 C 0 0 0 0 0 0 -4.2660 6.2245 -0.1518 C 0 0 0 0 0 0 -4.1186 5.3471 0.9392 C 0 0 0 0 0 0 -3.0448 4.4362 0.9728 C 0 0 0 0 0 0 5.6066 11.0653 -1.5463 H 0 0 0 0 0 0 4.7579 12.0495 -0.3513 H 0 0 0 0 0 0 5.7404 10.6918 0.1746 H 0 0 0 0 0 0 1.9450 10.0960 -1.6415 H 0 0 0 0 0 0 2.6181 11.6996 -1.4406 H 0 0 0 0 0 0 3.2575 10.6348 -2.6926 H 0 0 0 0 0 0 5.1178 8.4699 -0.3339 H 0 0 0 0 0 0 4.5972 8.6100 -1.9949 H 0 0 0 0 0 0 2.2771 7.8885 -1.3054 H 0 0 0 0 0 0 2.7778 7.8626 0.3704 H 0 0 0 0 0 0 4.4153 6.0370 -0.1523 H 0 0 0 0 0 0 3.9149 6.0792 -1.8417 H 0 0 0 0 0 0 3.4718 1.4535 0.0618 H 0 0 0 0 0 0 3.2263 -0.9153 0.5254 H 0 0 0 0 0 0 0.9739 -1.9336 0.7903 H 0 0 0 0 0 0 -1.0504 -0.5212 0.5968 H 0 0 0 0 0 0 -1.5548 5.2645 -1.9923 H 0 0 0 0 0 0 -3.4528 6.8636 -2.0480 H 0 0 0 0 0 0 -5.0961 6.9162 -0.1793 H 0 0 0 0 0 0 -4.8334 5.3664 1.7495 H 0 0 0 0 0 0 -2.9463 3.7666 1.8154 H 0 0 0 0 0 0 3.8734 10.1387 -0.7043 N 0 3 0 0 0 0 3.4346 10.1603 0.2078 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03620953 > 98.5769 > 5.80912e-05 > 1 > ZINC03620953-1432 $$$$ ZINC03621002 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -5.0364 4.8947 4.4477 C 0 0 0 0 0 0 -3.0621 4.1357 3.1596 C 0 0 0 0 0 0 -1.5443 4.3145 2.9720 C 0 0 0 0 0 0 -1.1557 5.7791 2.6193 C 0 0 2 0 0 0 0.3976 5.9519 2.5728 C 0 0 0 0 0 0 1.0655 5.7623 3.9338 C 0 0 0 0 0 0 1.9331 4.9160 4.1143 O 0 0 0 0 0 0 0.5152 6.5979 5.0793 C 0 0 0 0 0 0 -1.0175 6.4602 5.1465 C 0 0 0 0 0 0 -1.7035 6.6918 3.7702 C 0 0 2 0 0 0 -3.2414 6.5418 3.8509 C 0 0 1 0 0 0 -3.6099 7.1399 4.6870 H 0 0 0 0 0 0 -3.8838 7.0972 2.5601 C 0 0 0 0 0 0 -3.1330 6.7653 1.2770 C 0 0 0 0 0 0 -1.8533 6.1339 1.2730 C 0 0 0 0 0 0 -1.2794 5.8065 0.0062 C 0 0 0 0 0 0 -1.8953 6.2043 -1.2038 C 0 0 0 0 0 0 -3.1368 6.8730 -1.1627 C 0 0 0 0 0 0 -3.7542 7.1320 0.0683 C 0 0 0 0 0 0 -1.2408 5.8857 -2.3746 O 0 0 0 0 0 0 -1.7916 6.3259 -3.6075 C 0 0 0 0 0 0 -0.1036 5.1060 -0.1011 O 0 0 0 0 0 0 -0.1317 3.7315 -0.1963 C 0 0 0 0 0 0 0.9821 3.0152 0.2887 C 0 0 0 0 0 0 1.0065 1.6080 0.2438 C 0 0 0 0 0 0 -0.0839 0.9019 -0.2975 C 0 0 0 0 0 0 -1.1950 1.6058 -0.7985 C 0 0 0 0 0 0 -1.2196 3.0133 -0.7503 C 0 0 0 0 0 0 -1.3928 8.0422 3.4836 O 0 0 0 0 0 0 -5.6629 4.9758 3.5585 H 0 0 0 0 0 0 -5.1881 3.8967 4.8624 H 0 0 0 0 0 0 -5.3987 5.6111 5.1870 H 0 0 0 0 0 0 -3.2584 3.1205 3.5095 H 0 0 0 0 0 0 -3.5826 4.2249 2.2043 H 0 0 0 0 0 0 -1.2061 3.6332 2.1935 H 0 0 0 0 0 0 -1.0318 3.9699 3.8700 H 0 0 0 0 0 0 0.8723 5.2356 1.9108 H 0 0 0 0 0 0 0.6624 6.9431 2.2046 H 0 0 0 0 0 0 0.9789 6.2884 6.0164 H 0 0 0 0 0 0 0.7990 7.6374 4.9105 H 0 0 0 0 0 0 -1.2546 5.4789 5.5555 H 0 0 0 0 0 0 -1.3942 7.1782 5.8772 H 0 0 0 0 0 0 -4.9279 6.8027 2.4621 H 0 0 0 0 0 0 -3.9072 8.1868 2.6285 H 0 0 0 0 0 0 -3.6428 7.1840 -2.0644 H 0 0 0 0 0 0 -4.7130 7.6327 0.0716 H 0 0 0 0 0 0 -1.8816 7.4125 -3.6406 H 0 0 0 0 0 0 -1.1320 6.0262 -4.4219 H 0 0 0 0 0 0 -2.7672 5.8747 -3.7925 H 0 0 0 0 0 0 1.8299 3.5474 0.6960 H 0 0 0 0 0 0 1.8686 1.0714 0.6143 H 0 0 0 0 0 0 -0.0589 -0.1780 -0.3444 H 0 0 0 0 0 0 -2.0225 1.0648 -1.2348 H 0 0 0 0 0 0 -2.0746 3.5297 -1.1590 H 0 0 0 0 0 0 -1.4494 8.1866 2.5450 H 0 0 0 0 0 0 -3.6015 5.1163 4.1401 N 0 3 1 0 0 0 -3.1187 4.9141 5.0052 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 56 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 10 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 56 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03621002 > 4_R_10_15_5_3 > 10_R_29_11_4_9 > 11_R_56_10_13_12 > 56_S_11_2_1_57 > 56.5935 > 6.39082e-05 > 1 > 4_R_10_15_5_3 > 10_R_29_11_4_9 > 11_R_56_10_13_12 > 56_S_11_2_1_57 > 4_R_10_15_5_3 > 10_R_29_11_4_9 > 11_R_56_10_13_12 > 56_S_11_2_1_57 > ZINC03621002-1433 $$$$ ZINC03621438 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.5996 2.8139 1.4410 C 0 0 0 0 0 0 -2.2404 0.7409 1.4967 C 0 0 0 0 0 0 -1.1476 0.2442 0.5510 C 0 0 0 0 0 0 -0.9704 1.4111 -0.4161 C 0 0 0 0 0 0 -2.3884 1.9778 -0.5749 C 0 0 1 0 0 0 -2.3361 3.0604 -0.7095 H 0 0 0 0 0 0 -3.1077 1.3813 -1.8043 C 0 0 0 0 0 0 -4.4791 1.7003 -1.6777 O 0 0 0 0 0 0 -5.3992 0.8600 -2.1730 C 0 0 0 0 0 0 -5.1573 -0.0919 -2.9112 O 0 0 0 0 0 0 -6.7917 1.1389 -1.5942 C 0 0 1 0 0 0 -7.0398 2.1604 -1.8843 H 0 0 0 0 0 0 -7.8882 0.2236 -2.1851 C 0 0 0 0 0 0 -9.2670 0.5202 -1.6204 C 0 0 0 0 0 0 -9.8063 -0.2752 -0.5884 C 0 0 0 0 0 0 -11.0779 0.0156 -0.0571 C 0 0 0 0 0 0 -11.8303 1.1084 -0.5543 C 0 0 0 0 0 0 -11.2840 1.8944 -1.5875 C 0 0 0 0 0 0 -10.0136 1.6057 -2.1208 C 0 0 0 0 0 0 -13.0774 1.4671 -0.0931 O 0 0 0 0 0 0 -13.6858 0.6530 0.8987 C 0 0 0 0 0 0 -6.7363 1.1007 -0.0646 C 0 0 0 0 0 0 -6.3296 -0.0707 0.6173 C 0 0 0 0 0 0 -6.2777 -0.0922 2.0242 C 0 0 0 0 0 0 -6.6402 1.0523 2.7593 C 0 0 0 0 0 0 -7.0561 2.2174 2.0871 C 0 0 0 0 0 0 -7.1022 2.2427 0.6799 C 0 0 0 0 0 0 -4.3020 3.3897 0.8363 H 0 0 0 0 0 0 -4.1215 2.5034 2.3470 H 0 0 0 0 0 0 -2.7807 3.4740 1.7321 H 0 0 0 0 0 0 -2.8105 -0.0766 1.9417 H 0 0 0 0 0 0 -1.7767 1.2979 2.3139 H 0 0 0 0 0 0 -1.4850 -0.6448 0.0149 H 0 0 0 0 0 0 -0.2249 -0.0172 1.0726 H 0 0 0 0 0 0 -0.3194 2.1625 0.0357 H 0 0 0 0 0 0 -0.5104 1.1136 -1.3606 H 0 0 0 0 0 0 -2.7078 1.7859 -2.7350 H 0 0 0 0 0 0 -2.9598 0.2996 -1.8270 H 0 0 0 0 0 0 -7.9236 0.3302 -3.2705 H 0 0 0 0 0 0 -7.6499 -0.8243 -1.9967 H 0 0 0 0 0 0 -9.2466 -1.1094 -0.1914 H 0 0 0 0 0 0 -11.4547 -0.6145 0.7337 H 0 0 0 0 0 0 -11.8531 2.7268 -1.9756 H 0 0 0 0 0 0 -9.6218 2.2230 -2.9158 H 0 0 0 0 0 0 -13.8153 -0.3723 0.5493 H 0 0 0 0 0 0 -13.1062 0.6504 1.8227 H 0 0 0 0 0 0 -14.6745 1.0484 1.1317 H 0 0 0 0 0 0 -6.0855 -0.9687 0.0652 H 0 0 0 0 0 0 -5.9962 -0.9982 2.5435 H 0 0 0 0 0 0 -6.6328 1.0272 3.8407 H 0 0 0 0 0 0 -7.3669 3.0855 2.6527 H 0 0 0 0 0 0 -7.4501 3.1352 0.1773 H 0 0 0 0 0 0 -3.1057 1.6356 0.6899 N 0 3 2 0 0 0 -3.9356 1.1140 0.4284 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 53 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 22 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03621438 > 5_S_53_7_4_6 > 11_S_9_22_13_12 > 53_R_5_2_1_54 > 57.5248 > 6.35812e-05 > 1 > 5_S_53_7_4_6 > 11_S_9_22_13_12 > 53_R_5_2_1_54 > 5_S_53_7_4_6 > 11_S_9_22_13_12 > 53_R_5_2_1_54 > ZINC03621438-1434 $$$$ ZINC03621443 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.5013 1.1526 -0.4340 C 0 0 0 0 0 0 0.0210 1.1255 -0.1575 C 0 0 2 0 0 0 0.1178 0.0387 -0.1137 H 0 0 0 0 0 0 -0.3514 1.6103 -1.5734 C 0 0 0 0 0 0 0.3388 2.9825 -1.7035 C 0 0 0 0 0 0 1.0528 3.1832 -0.3514 C 0 0 1 0 0 0 1.9789 3.7510 -0.4623 H 0 0 0 0 0 0 0.1354 3.8831 0.6796 C 0 0 0 0 0 0 -1.2081 3.1338 0.8474 C 0 0 0 0 0 0 -1.0103 1.5975 0.8951 C 0 0 0 0 0 0 -1.8398 3.5949 2.0291 O 0 0 0 0 0 0 -3.1859 3.6812 2.0907 C 0 0 0 0 0 0 -3.9504 3.2750 1.2149 O 0 0 0 0 0 0 -3.6808 4.3374 3.3893 C 0 0 2 0 0 0 -3.3192 3.6970 4.1936 H 0 0 0 0 0 0 -5.2234 4.3601 3.4971 C 0 0 0 0 0 0 -5.7226 4.9005 4.8271 C 0 0 0 0 0 0 -5.8717 4.0318 5.9291 C 0 0 0 0 0 0 -6.3295 4.5285 7.1651 C 0 0 0 0 0 0 -6.6394 5.8949 7.3047 C 0 0 0 0 0 0 -6.4926 6.7647 6.2073 C 0 0 0 0 0 0 -6.0372 6.2688 4.9705 C 0 0 0 0 0 0 -3.0471 5.7125 3.5975 C 0 0 0 0 0 0 -3.2505 6.7535 2.6621 C 0 0 0 0 0 0 -2.6660 8.0178 2.8681 C 0 0 0 0 0 0 -1.8779 8.2519 4.0109 C 0 0 0 0 0 0 -1.6774 7.2220 4.9494 C 0 0 0 0 0 0 -2.2604 5.9567 4.7442 C 0 0 0 0 0 0 2.4512 1.0745 -1.5211 H 0 0 0 0 0 0 3.4023 1.7130 -0.1798 H 0 0 0 0 0 0 2.6167 0.1453 -0.0310 H 0 0 0 0 0 0 0.0357 0.9252 -2.3299 H 0 0 0 0 0 0 -1.4313 1.6684 -1.7245 H 0 0 0 0 0 0 -0.3654 3.7861 -1.9283 H 0 0 0 0 0 0 1.0615 2.9598 -2.5212 H 0 0 0 0 0 0 0.6476 3.9480 1.6414 H 0 0 0 0 0 0 -0.0600 4.9145 0.3797 H 0 0 0 0 0 0 -1.8252 3.3790 -0.0193 H 0 0 0 0 0 0 -1.9701 1.1023 0.7349 H 0 0 0 0 0 0 -0.6824 1.2957 1.8913 H 0 0 0 0 0 0 -5.6467 4.9642 2.6934 H 0 0 0 0 0 0 -5.6261 3.3559 3.3571 H 0 0 0 0 0 0 -5.6396 2.9813 5.8332 H 0 0 0 0 0 0 -6.4459 3.8616 8.0072 H 0 0 0 0 0 0 -6.9911 6.2762 8.2527 H 0 0 0 0 0 0 -6.7287 7.8137 6.3142 H 0 0 0 0 0 0 -5.9209 6.9465 4.1370 H 0 0 0 0 0 0 -3.8647 6.5915 1.7876 H 0 0 0 0 0 0 -2.8313 8.8134 2.1557 H 0 0 0 0 0 0 -1.4387 9.2256 4.1750 H 0 0 0 0 0 0 -1.0865 7.4074 5.8350 H 0 0 0 0 0 0 -2.1139 5.1810 5.4821 H 0 0 0 0 0 0 1.2989 1.8093 0.1376 N 0 3 0 0 0 0 1.4354 1.8364 1.1398 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 53 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03621443 > 2_R_53_10_4_3 > 6_S_53_8_5_7 > 14_R_12_23_16_15 > 79.4054 > 5.87405e-05 > 1 > 2_R_53_10_4_3 > 6_S_53_8_5_7 > 14_R_12_23_16_15 > 2_R_53_10_4_3 > 6_S_53_8_5_7 > 14_R_12_23_16_15 > ZINC03621443-1435 $$$$ ZINC03622143 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.5995 -3.1239 -0.5828 C 0 0 0 0 0 0 5.5377 -2.2279 -1.0402 N 0 0 0 0 0 0 4.2483 -2.8420 -1.3714 C 0 0 0 0 0 0 5.7645 -0.8519 -1.1056 C 0 0 0 0 0 0 6.8037 -0.2706 -0.8091 O 0 0 0 0 0 0 4.6618 -0.2107 -1.5492 O 0 0 0 0 0 0 4.6388 1.2105 -1.5667 C 0 0 1 0 0 0 5.2585 1.6163 -0.7642 H 0 0 0 0 0 0 5.1551 1.7307 -2.9256 C 0 0 0 0 0 0 4.2187 1.3227 -4.0790 C 0 0 0 0 0 0 2.7619 1.7316 -3.7947 C 0 0 0 0 0 0 3.1716 1.6550 -1.3470 C 0 0 2 0 0 0 3.1668 2.7458 -1.3463 H 0 0 0 0 0 0 2.5745 1.1721 -0.0020 C 0 0 0 0 0 0 1.0985 1.5392 0.1449 C 0 0 0 0 0 0 0.6283 2.8478 -0.1201 C 0 0 0 0 0 0 -0.7435 3.1466 -0.0140 C 0 0 0 0 0 0 -1.6571 2.1441 0.3593 C 0 0 0 0 0 0 -1.1975 0.8434 0.6348 C 0 0 0 0 0 0 0.1738 0.5427 0.5298 C 0 0 0 0 0 0 3.4213 1.5871 1.1945 C 0 0 0 0 0 0 3.5933 2.9491 1.5325 C 0 0 0 0 0 0 4.4093 3.3146 2.6201 C 0 0 0 0 0 0 5.0618 2.3240 3.3768 C 0 0 0 0 0 0 4.8941 0.9662 3.0488 C 0 0 0 0 0 0 4.0762 0.5985 1.9638 C 0 0 0 0 0 0 6.5599 -3.2323 0.5016 H 0 0 0 0 0 0 6.5122 -4.1159 -1.0273 H 0 0 0 0 0 0 7.5908 -2.7473 -0.8435 H 0 0 0 0 0 0 3.4459 -2.4145 -0.7691 H 0 0 0 0 0 0 4.0130 -2.6982 -2.4265 H 0 0 0 0 0 0 4.2511 -3.9163 -1.1809 H 0 0 0 0 0 0 6.1670 1.3664 -3.1121 H 0 0 0 0 0 0 5.2350 2.8182 -2.8861 H 0 0 0 0 0 0 4.2796 0.2440 -4.2350 H 0 0 0 0 0 0 4.5594 1.7786 -5.0105 H 0 0 0 0 0 0 2.1036 1.3518 -4.5784 H 0 0 0 0 0 0 2.6637 2.8191 -3.8051 H 0 0 0 0 0 0 2.6013 0.0810 -0.0203 H 0 0 0 0 0 0 1.3032 3.6462 -0.3897 H 0 0 0 0 0 0 -1.0994 4.1504 -0.2028 H 0 0 0 0 0 0 -2.7092 2.3768 0.4530 H 0 0 0 0 0 0 -1.8994 0.0795 0.9408 H 0 0 0 0 0 0 0.5039 -0.4602 0.7635 H 0 0 0 0 0 0 3.1021 3.7310 0.9745 H 0 0 0 0 0 0 4.5338 4.3564 2.8812 H 0 0 0 0 0 0 5.6864 2.6050 4.2135 H 0 0 0 0 0 0 5.3928 0.2069 3.6353 H 0 0 0 0 0 0 3.9628 -0.4519 1.7361 H 0 0 0 0 0 0 2.3214 1.2067 -2.4815 N 0 3 0 0 0 0 2.3414 0.1960 -2.5078 H 0 0 0 0 0 0 1.3688 1.4982 -2.2925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 50 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03622143 > 7_S_6_12_9_8 > 12_S_50_7_14_13 > 28.2323 > 8.15245e-05 > 1 > 7_S_6_12_9_8 > 12_S_50_7_14_13 > 7_S_6_12_9_8 > 12_S_50_7_14_13 > ZINC03622143-1436 $$$$ ZINC03622889 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.9409 -6.6825 -3.3625 C 0 0 0 0 0 0 2.4852 -6.9901 -3.2234 C 0 0 0 0 0 0 1.4179 -6.1430 -3.0442 C 0 0 0 0 0 0 0.2403 -6.9707 -2.9920 C 0 0 0 0 0 0 -1.1422 -6.7192 -2.8367 C 0 0 0 0 0 0 -2.0904 -7.7606 -2.8065 C 0 0 0 0 0 0 -1.6522 -9.1014 -2.9410 C 0 0 0 0 0 0 -0.2832 -9.3841 -3.1043 C 0 0 0 0 0 0 0.6419 -8.3288 -3.1286 C 0 0 0 0 0 0 2.0126 -8.2913 -3.2680 N 0 0 0 0 0 0 2.6034 -9.1000 -3.4063 H 0 0 0 0 0 0 -3.4037 -7.3844 -2.6424 O 0 0 0 0 0 0 -4.3992 -8.3987 -2.6667 C 0 0 0 0 0 0 1.4577 -4.6519 -2.9220 C 0 0 0 0 0 0 1.2107 -4.2081 -1.4723 C 0 0 0 0 0 0 0.9606 -2.2457 0.0222 C 0 0 0 0 0 0 0.9860 -0.7316 0.0227 C 0 0 0 0 0 0 -0.1993 -0.0019 -0.2159 C 0 0 0 0 0 0 -0.1716 1.4070 -0.2283 C 0 0 0 0 0 0 1.0379 2.0952 -0.0020 C 0 0 0 0 0 0 2.2211 1.3671 0.2383 C 0 0 0 0 0 0 2.1970 -0.0419 0.2513 C 0 0 0 0 0 0 1.0648 3.5500 -0.0149 C 0 0 0 0 0 0 1.0867 4.7049 -0.0267 N 0 0 0 0 0 0 4.3079 -6.1269 -2.4996 H 0 0 0 0 0 0 4.5363 -7.5925 -3.4466 H 0 0 0 0 0 0 4.1269 -6.0846 -4.2554 H 0 0 0 0 0 0 -1.4999 -5.7074 -2.7484 H 0 0 0 0 0 0 -2.3467 -9.9288 -2.9248 H 0 0 0 0 0 0 0.0458 -10.4071 -3.2109 H 0 0 0 0 0 0 -4.2680 -9.1062 -1.8469 H 0 0 0 0 0 0 -5.3823 -7.9420 -2.5524 H 0 0 0 0 0 0 -4.3960 -8.9389 -3.6145 H 0 0 0 0 0 0 0.7032 -4.2213 -3.5825 H 0 0 0 0 0 0 2.4177 -4.2738 -3.2765 H 0 0 0 0 0 0 1.9777 -4.6342 -0.8223 H 0 0 0 0 0 0 0.2513 -4.5968 -1.1248 H 0 0 0 0 0 0 1.7159 -2.6287 0.7114 H 0 0 0 0 0 0 -0.0085 -2.5989 0.3809 H 0 0 0 0 0 0 -1.1427 -0.5048 -0.3803 H 0 0 0 0 0 0 -1.0824 1.9645 -0.4055 H 0 0 0 0 0 0 3.1490 1.8942 0.4198 H 0 0 0 0 0 0 3.1163 -0.5758 0.4503 H 0 0 0 0 0 0 1.2142 -2.7363 -1.3458 N 0 3 0 0 0 0 0.5024 -2.3492 -1.9495 H 0 0 0 0 0 0 2.1088 -2.3759 -1.6461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 3 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 1 44 1 M END > ZINC03622889 > 17.0566 > 5.54888e-05 > 1 > ZINC03622889-1437 $$$$ ZINC03622951 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.2922 9.7828 -4.3482 C 0 0 0 0 0 0 -3.8051 8.7307 -5.1295 C 0 0 0 0 0 0 -3.6013 7.3940 -4.7356 C 0 0 0 0 0 0 -2.8833 7.0986 -3.5580 C 0 0 0 0 0 0 -2.3702 8.1593 -2.7766 C 0 0 0 0 0 0 -2.5748 9.4957 -3.1719 C 0 0 0 0 0 0 -2.7085 5.8072 -3.2128 N 0 0 0 0 0 0 -2.0096 5.3119 -2.0400 C 0 0 0 0 0 0 -1.9672 3.7742 -2.0003 C 0 0 0 0 0 0 -0.7290 1.8608 -1.0559 C 0 0 0 0 0 0 0.1244 1.3600 0.1207 C 0 0 0 0 0 0 -0.5933 1.5420 1.3854 N 0 0 0 0 0 0 -1.0359 2.9214 1.6393 C 0 0 0 0 0 0 -1.8851 3.4344 0.4617 C 0 0 0 0 0 0 -0.8866 0.4399 2.2026 C 0 0 0 0 0 0 -0.5846 -0.7225 1.9482 O 0 0 0 0 0 0 -1.5674 0.8194 3.2982 O 0 0 0 0 0 0 -1.9346 -0.1322 4.2905 C 0 0 0 0 0 0 -3.3353 -0.7008 3.9891 C 0 0 0 0 0 0 -3.7985 -1.6527 5.1039 C 0 0 0 0 0 0 -3.7669 -0.9626 6.4776 C 0 0 0 0 0 0 -2.3743 -0.3838 6.7776 C 0 0 0 0 0 0 -1.9125 0.5670 5.6612 C 0 0 0 0 0 0 -3.4490 10.8088 -4.6514 H 0 0 0 0 0 0 -4.3560 8.9502 -6.0330 H 0 0 0 0 0 0 -4.0053 6.6053 -5.3533 H 0 0 0 0 0 0 -1.8166 7.9744 -1.8696 H 0 0 0 0 0 0 -2.1814 10.3042 -2.5726 H 0 0 0 0 0 0 -3.1424 5.1421 -3.8404 H 0 0 0 0 0 0 -2.5128 5.7145 -1.1599 H 0 0 0 0 0 0 -0.9960 5.7174 -2.0470 H 0 0 0 0 0 0 -1.5041 3.4266 -2.9260 H 0 0 0 0 0 0 -2.9771 3.3592 -1.9850 H 0 0 0 0 0 0 -0.1458 1.7913 -1.9761 H 0 0 0 0 0 0 -1.5941 1.2065 -1.1841 H 0 0 0 0 0 0 0.4037 0.3181 -0.0535 H 0 0 0 0 0 0 1.0664 1.9080 0.1743 H 0 0 0 0 0 0 -0.1485 3.5436 1.7659 H 0 0 0 0 0 0 -1.6033 3.0454 2.5628 H 0 0 0 0 0 0 -2.1245 4.4842 0.6339 H 0 0 0 0 0 0 -2.8366 2.8988 0.4414 H 0 0 0 0 0 0 -1.2123 -0.9505 4.3182 H 0 0 0 0 0 0 -4.0530 0.1140 3.8868 H 0 0 0 0 0 0 -3.3276 -1.2326 3.0369 H 0 0 0 0 0 0 -3.1548 -2.5337 5.1230 H 0 0 0 0 0 0 -4.8057 -2.0141 4.8926 H 0 0 0 0 0 0 -4.0500 -1.6722 7.2567 H 0 0 0 0 0 0 -4.5112 -0.1653 6.5067 H 0 0 0 0 0 0 -1.6560 -1.1980 6.8858 H 0 0 0 0 0 0 -2.3881 0.1413 7.7336 H 0 0 0 0 0 0 -0.9069 0.9284 5.8794 H 0 0 0 0 0 0 -2.5604 1.4443 5.6416 H 0 0 0 0 0 0 -1.1891 3.2594 -0.8441 N 0 3 0 0 0 0 -0.3478 3.8179 -0.8007 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03622951 > 49.9849 > 6.70141e-05 > 1 > ZINC03622951-1438 $$$$ ZINC03623127 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.4604 2.3065 -0.8548 C 0 0 0 0 0 0 6.0821 2.1247 0.6245 C 0 0 0 0 0 0 7.1210 1.2700 1.3601 C 0 0 0 0 0 0 6.0568 3.3960 1.2858 O 0 0 0 0 0 0 4.8646 4.0962 1.3151 C 0 0 0 0 0 0 4.7590 5.2560 2.1732 C 0 0 0 0 0 0 3.6104 5.9693 2.1791 C 0 0 0 0 0 0 2.4762 5.5985 1.3380 C 0 0 0 0 0 0 1.4678 6.2916 1.1992 O 0 0 0 0 0 0 2.6535 4.4461 0.6255 N 0 0 0 0 0 0 3.8580 3.7552 0.5739 N 0 0 0 0 0 0 1.5401 3.8452 -0.1532 C 0 0 1 0 0 0 0.6218 4.0012 0.4178 H 0 0 0 0 0 0 1.3367 4.5385 -1.5294 C 0 0 0 0 0 0 -0.5721 6.1394 -1.4521 C 0 0 0 0 0 0 -0.9321 7.6090 -1.1670 C 0 0 0 0 0 0 -0.2601 8.4309 -2.1133 O 0 0 0 0 0 0 1.1560 8.3442 -2.0179 C 0 0 0 0 0 0 1.5881 6.8967 -2.3204 C 0 0 0 0 0 0 1.6460 2.3212 -0.2934 C 0 0 0 0 0 0 0.9622 1.4916 0.6238 C 0 0 0 0 0 0 1.0501 0.0899 0.5223 C 0 0 0 0 0 0 1.8269 -0.4964 -0.4937 C 0 0 0 0 0 0 2.5201 0.3196 -1.4063 C 0 0 0 0 0 0 2.4317 1.7213 -1.3077 C 0 0 0 0 0 0 5.7190 2.9004 -1.3882 H 0 0 0 0 0 0 7.4241 2.8067 -0.9566 H 0 0 0 0 0 0 6.5317 1.3428 -1.3601 H 0 0 0 0 0 0 5.1311 1.5920 0.7002 H 0 0 0 0 0 0 6.8486 1.1405 2.4080 H 0 0 0 0 0 0 7.2021 0.2771 0.9166 H 0 0 0 0 0 0 8.1089 1.7308 1.3299 H 0 0 0 0 0 0 5.5966 5.5310 2.7977 H 0 0 0 0 0 0 3.5248 6.8328 2.8226 H 0 0 0 0 0 0 2.2734 4.4868 -2.0862 H 0 0 0 0 0 0 0.6068 3.9863 -2.1247 H 0 0 0 0 0 0 -0.9549 5.8477 -2.4322 H 0 0 0 0 0 0 -1.0565 5.4967 -0.7150 H 0 0 0 0 0 0 -0.6588 7.8953 -0.1496 H 0 0 0 0 0 0 -2.0078 7.7612 -1.2633 H 0 0 0 0 0 0 1.4892 8.6576 -1.0266 H 0 0 0 0 0 0 1.6041 9.0313 -2.7368 H 0 0 0 0 0 0 2.6702 6.8108 -2.2057 H 0 0 0 0 0 0 1.3536 6.6453 -3.3566 H 0 0 0 0 0 0 0.3690 1.9189 1.4200 H 0 0 0 0 0 0 0.5254 -0.5393 1.2280 H 0 0 0 0 0 0 1.8965 -1.5729 -0.5679 H 0 0 0 0 0 0 3.1252 -0.1346 -2.1786 H 0 0 0 0 0 0 2.9939 2.3207 -2.0078 H 0 0 0 0 0 0 0.9002 5.9556 -1.4023 N 0 3 0 0 0 0 1.1680 6.2301 -0.4529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03623127 > 12_R_10_14_20_13 > 60.0562 > 5.95241e-05 > 1 > 12_R_10_14_20_13 > 12_R_10_14_20_13 > ZINC03623127-1439 $$$$ ZINC03623611 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.9140 -4.9819 0.0636 C 0 0 0 0 0 0 0.8904 -4.2524 1.2705 C 0 0 0 0 0 0 0.9872 -2.8467 1.2482 C 0 0 0 0 0 0 1.1115 -2.1888 0.0071 C 0 0 0 0 0 0 1.1304 -2.9066 -1.2065 C 0 0 0 0 0 0 1.0327 -4.3119 -1.1717 C 0 0 0 0 0 0 1.2100 -0.7211 -0.0237 C 0 0 0 0 0 0 2.3746 0.0242 -0.5614 C 0 0 0 0 0 0 3.5337 -0.6333 -1.0353 C 0 0 0 0 0 0 4.6176 0.1108 -1.5407 C 0 0 0 0 0 0 4.5563 1.5165 -1.5725 C 0 0 0 0 0 0 3.4121 2.1813 -1.0919 C 0 0 0 0 0 0 2.3233 1.4398 -0.5821 C 0 0 0 0 0 0 1.1031 2.1332 -0.0489 C 0 0 0 0 0 0 0.9662 3.3566 -0.1039 O 0 0 0 0 0 0 0.1549 1.3137 0.4780 N 0 0 0 0 0 0 0.2003 -0.0691 0.4640 N 0 0 0 0 0 0 -1.0536 1.8811 1.0753 C 0 0 0 0 0 0 -2.0715 2.2872 -0.0124 C 0 0 0 0 0 0 -4.1709 2.0938 1.3170 C 0 0 0 0 0 0 -5.3963 2.8678 1.8401 C 0 0 0 0 0 0 -6.0616 3.4753 0.7422 O 0 0 0 0 0 0 -5.2533 4.4233 0.0601 C 0 0 0 0 0 0 -4.0282 3.6967 -0.5249 C 0 0 0 0 0 0 0.8419 -6.0605 0.0856 H 0 0 0 0 0 0 0.8008 -4.7737 2.2130 H 0 0 0 0 0 0 0.9722 -2.2874 2.1728 H 0 0 0 0 0 0 1.2202 -2.3943 -2.1541 H 0 0 0 0 0 0 1.0498 -4.8784 -2.0921 H 0 0 0 0 0 0 3.6092 -1.7110 -1.0131 H 0 0 0 0 0 0 5.5002 -0.3981 -1.9021 H 0 0 0 0 0 0 5.3906 2.0853 -1.9593 H 0 0 0 0 0 0 3.3745 3.2619 -1.1098 H 0 0 0 0 0 0 -1.4858 1.1500 1.7599 H 0 0 0 0 0 0 -0.7844 2.7412 1.6921 H 0 0 0 0 0 0 -1.5801 2.9552 -0.7222 H 0 0 0 0 0 0 -2.3764 1.4098 -0.5865 H 0 0 0 0 0 0 -4.5067 1.2654 0.6895 H 0 0 0 0 0 0 -3.6456 1.6523 2.1643 H 0 0 0 0 0 0 -5.1062 3.6225 2.5732 H 0 0 0 0 0 0 -6.0869 2.1879 2.3408 H 0 0 0 0 0 0 -4.9550 5.2269 0.7359 H 0 0 0 0 0 0 -5.8390 4.8802 -0.7386 H 0 0 0 0 0 0 -3.3845 4.4208 -1.0282 H 0 0 0 0 0 0 -4.3566 2.9859 -1.2862 H 0 0 0 0 0 0 -3.2676 2.9820 0.5348 N 0 3 0 0 0 0 -2.9177 3.6947 1.1623 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03623611 > 73.8878 > 5.77151e-05 > 1 > ZINC03623611-1440 $$$$ ZINC03623843 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.6534 3.7093 2.7692 C 0 0 0 0 0 0 -5.7666 2.6489 3.9292 C 0 0 0 0 0 0 -5.5864 3.2235 1.5152 C 0 0 0 0 0 0 -4.0667 3.4652 1.4569 C 0 0 0 0 0 0 -3.5019 3.3662 0.0266 C 0 0 0 0 0 0 -2.1044 3.7774 -0.0375 N 0 0 0 0 0 0 -1.0353 2.9711 -0.1589 C 0 0 0 0 0 0 -0.9591 1.5692 -0.2660 C 0 0 0 0 0 0 0.3229 0.9852 -0.3839 C 0 0 0 0 0 0 1.4890 1.7900 -0.3925 C 0 0 0 0 0 0 1.3976 3.1956 -0.2835 C 0 0 0 0 0 0 0.1122 3.7594 -0.1673 C 0 0 0 0 0 0 -0.3089 5.0969 -0.0398 N 0 0 0 0 0 0 -1.7035 5.1100 0.0428 C 0 0 0 0 0 0 -2.4422 6.1654 0.2009 N 0 0 0 0 0 0 -1.7719 7.3999 0.2678 C 0 0 0 0 0 0 -2.5289 8.5803 0.4147 C 0 0 0 0 0 0 -1.8889 9.8330 0.4861 C 0 0 0 0 0 0 -0.4854 9.9165 0.4112 C 0 0 0 0 0 0 0.2818 8.7453 0.2626 C 0 0 0 0 0 0 -0.3553 7.4882 0.1894 C 0 0 0 0 0 0 0.4397 6.2194 0.0278 C 0 0 0 0 0 0 1.6709 6.2375 -0.0259 O 0 0 0 0 0 0 -8.1308 2.7660 2.4975 H 0 0 0 0 0 0 -8.0619 4.0285 3.7298 H 0 0 0 0 0 0 -7.9439 4.4593 2.0312 H 0 0 0 0 0 0 -4.6860 2.6535 4.0755 H 0 0 0 0 0 0 -6.2142 2.9476 4.8789 H 0 0 0 0 0 0 -6.0763 1.6228 3.7227 H 0 0 0 0 0 0 -6.0551 3.8491 0.7525 H 0 0 0 0 0 0 -5.8205 2.1906 1.2500 H 0 0 0 0 0 0 -3.5336 2.7567 2.0920 H 0 0 0 0 0 0 -3.8540 4.4579 1.8567 H 0 0 0 0 0 0 -4.0690 4.0131 -0.6458 H 0 0 0 0 0 0 -3.6154 2.3545 -0.3631 H 0 0 0 0 0 0 -1.8402 0.9462 -0.2661 H 0 0 0 0 0 0 0.4186 -0.0879 -0.4731 H 0 0 0 0 0 0 2.4612 1.3262 -0.4864 H 0 0 0 0 0 0 2.2893 3.8073 -0.2920 H 0 0 0 0 0 0 -3.6064 8.5325 0.4674 H 0 0 0 0 0 0 -2.4752 10.7339 0.5947 H 0 0 0 0 0 0 0.0040 10.8789 0.4638 H 0 0 0 0 0 0 1.3595 8.8116 0.2018 H 0 0 0 0 0 0 -6.1779 3.5679 2.8377 N 0 3 0 0 0 0 -5.8264 4.4863 3.0810 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 44 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03623843 > 60.1775 > 5.17221e-05 > 1 > ZINC03623843-1441 $$$$ ZINC03628528 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 8.0507 3.1997 0.5695 C 0 0 0 0 0 0 7.1394 2.0181 0.2358 C 0 0 0 0 0 0 5.7950 2.4678 0.2602 O 0 0 0 0 0 0 4.8654 1.4410 -0.0381 C 0 0 0 0 0 0 3.4589 2.0474 0.0149 C 0 0 0 0 0 0 2.3588 1.0207 -0.2891 C 0 0 0 0 0 0 1.0399 1.6388 -0.2302 N 0 0 0 0 0 0 -0.1004 0.9753 -0.4514 C 0 0 0 0 0 0 -0.1400 -0.2285 -0.6888 O 0 0 0 0 0 0 -1.3666 1.7748 -0.3117 C 0 0 0 0 0 0 -1.4133 3.1479 -0.6477 C 0 0 0 0 0 0 -2.6207 3.8670 -0.5431 C 0 0 0 0 0 0 -3.7978 3.2184 -0.1102 C 0 0 0 0 0 0 -3.7597 1.8447 0.2087 C 0 0 0 0 0 0 -2.5510 1.1310 0.1065 C 0 0 0 0 0 0 -5.1003 3.9861 0.0110 C 0 0 0 0 0 0 -6.8188 4.7473 1.6165 C 0 0 0 0 0 0 -7.2073 4.6807 3.0994 C 0 0 0 0 0 0 -6.1569 5.3113 3.9945 C 0 0 0 0 0 0 -6.4917 5.6551 5.3204 C 0 0 0 0 0 0 -5.5201 6.2103 6.1735 C 0 0 0 0 0 0 -4.2098 6.4207 5.7064 C 0 0 0 0 0 0 -3.8695 6.0783 4.3842 C 0 0 0 0 0 0 -4.8381 5.5232 3.5211 C 0 0 0 0 0 0 -4.4483 5.1826 2.0890 C 0 0 0 0 0 0 7.9279 4.0044 -0.1555 H 0 0 0 0 0 0 7.8241 3.6009 1.5574 H 0 0 0 0 0 0 9.0985 2.8991 0.5621 H 0 0 0 0 0 0 7.2851 1.2175 0.9628 H 0 0 0 0 0 0 7.3890 1.6211 -0.7496 H 0 0 0 0 0 0 4.9559 0.6288 0.6853 H 0 0 0 0 0 0 5.0634 1.0287 -1.0290 H 0 0 0 0 0 0 3.4049 2.8709 -0.6983 H 0 0 0 0 0 0 3.2999 2.4791 1.0038 H 0 0 0 0 0 0 2.4043 0.1968 0.4260 H 0 0 0 0 0 0 2.5105 0.5875 -1.2798 H 0 0 0 0 0 0 0.9839 2.6149 0.0072 H 0 0 0 0 0 0 -0.5285 3.6528 -1.0105 H 0 0 0 0 0 0 -2.6297 4.9131 -0.8172 H 0 0 0 0 0 0 -4.6493 1.3138 0.5178 H 0 0 0 0 0 0 -2.5281 0.0731 0.3368 H 0 0 0 0 0 0 -5.0539 4.9110 -0.5675 H 0 0 0 0 0 0 -5.8872 3.3786 -0.4403 H 0 0 0 0 0 0 -6.9086 5.7719 1.2495 H 0 0 0 0 0 0 -7.5196 4.1428 1.0382 H 0 0 0 0 0 0 -7.3444 3.6444 3.4132 H 0 0 0 0 0 0 -8.1659 5.1796 3.2556 H 0 0 0 0 0 0 -7.4924 5.4930 5.6977 H 0 0 0 0 0 0 -5.7788 6.4737 7.1901 H 0 0 0 0 0 0 -3.4665 6.8476 6.3660 H 0 0 0 0 0 0 -2.8582 6.2530 4.0432 H 0 0 0 0 0 0 -3.4588 4.7224 2.1034 H 0 0 0 0 0 0 -4.3608 6.1143 1.5272 H 0 0 0 0 0 0 -5.4246 4.2753 1.4298 N 0 3 2 0 0 0 -5.3486 3.3962 1.9219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03628528 > 54_R_16_25_17_55 > 19.9709 > 9.25619e-05 > 1 > 54_R_16_25_17_55 > 54_R_16_25_17_55 > ZINC03628528-1442 $$$$ ZINC03628873 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.2298 0.1208 0.7671 C 0 0 0 0 0 0 -0.8770 1.1135 1.7401 C 0 0 0 0 0 0 -0.2559 1.0407 3.1495 C 0 0 0 0 0 0 -0.8823 1.9925 4.2103 C 0 0 1 0 0 0 -2.2878 1.5276 4.6349 C 0 0 0 0 0 0 -2.0279 0.3903 5.6243 C 0 0 0 0 0 0 -0.1365 1.8541 5.5577 C 0 0 0 0 0 0 0.1578 -0.4182 6.5409 C 0 0 0 0 0 0 -0.4332 -1.4429 7.5261 C 0 0 0 0 0 0 0.5633 -2.5379 7.8537 C 0 0 0 0 0 0 0.4093 -3.8276 7.3015 C 0 0 0 0 0 0 1.3339 -4.8434 7.6111 C 0 0 0 0 0 0 2.4138 -4.5746 8.4732 C 0 0 0 0 0 0 2.5720 -3.2900 9.0270 C 0 0 0 0 0 0 1.6491 -2.2714 8.7175 C 0 0 0 0 0 0 1.8065 -1.0230 9.2474 O 0 0 0 0 0 0 -0.8218 3.4349 3.6946 C 0 0 0 0 0 0 -1.9662 4.0819 3.1689 C 0 0 0 0 0 0 -1.8839 5.4054 2.6936 C 0 0 0 0 0 0 -0.6596 6.0980 2.7312 C 0 0 0 0 0 0 0.4867 5.4589 3.2381 C 0 0 0 0 0 0 0.4061 4.1366 3.7097 C 0 0 0 0 0 0 1.6852 6.1040 3.2808 O 0 0 0 0 0 0 -0.3529 -0.9095 1.1019 H 0 0 0 0 0 0 0.8380 0.3130 0.6545 H 0 0 0 0 0 0 -0.6805 0.1997 -0.2232 H 0 0 0 0 0 0 -0.7669 2.1187 1.3299 H 0 0 0 0 0 0 -1.9480 0.9163 1.7789 H 0 0 0 0 0 0 -0.2890 0.0057 3.4872 H 0 0 0 0 0 0 0.8054 1.2762 3.0494 H 0 0 0 0 0 0 -2.8023 2.3316 5.1656 H 0 0 0 0 0 0 -2.9306 1.2318 3.8053 H 0 0 0 0 0 0 -2.8445 0.2731 6.3387 H 0 0 0 0 0 0 -1.9377 -0.5506 5.0779 H 0 0 0 0 0 0 0.9441 1.7566 5.4357 H 0 0 0 0 0 0 -0.2993 2.7509 6.1594 H 0 0 0 0 0 0 0.4156 -0.9060 5.5994 H 0 0 0 0 0 0 1.0930 -0.0312 6.9488 H 0 0 0 0 0 0 -0.7220 -0.9584 8.4603 H 0 0 0 0 0 0 -1.3393 -1.8978 7.1245 H 0 0 0 0 0 0 -0.4171 -4.0548 6.6435 H 0 0 0 0 0 0 1.2144 -5.8329 7.1914 H 0 0 0 0 0 0 3.1212 -5.3566 8.7117 H 0 0 0 0 0 0 3.4077 -3.1027 9.6860 H 0 0 0 0 0 0 2.4897 -0.9962 9.9048 H 0 0 0 0 0 0 -2.9192 3.5773 3.1065 H 0 0 0 0 0 0 -2.7618 5.8918 2.2923 H 0 0 0 0 0 0 -0.6118 7.1127 2.3627 H 0 0 0 0 0 0 1.3107 3.6720 4.0727 H 0 0 0 0 0 0 1.6731 6.9694 2.8983 H 0 0 0 0 0 0 -0.7536 0.7285 6.3030 N 0 3 2 0 0 0 -0.9797 1.1014 7.2157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 51 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03628873 > 4_S_7_17_5_3 > 51_S_7_8_6_52 > 40.8413 > 4.27435e-05 > 1 > 4_S_7_17_5_3 > 51_S_7_8_6_52 > 4_S_7_17_5_3 > 51_S_7_8_6_52 > ZINC03628873-1443 $$$$ ZINC03629554 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.7664 -0.1681 -2.1884 C 0 0 0 0 0 0 2.9602 -0.7836 -0.7893 C 0 0 0 0 0 0 3.1043 1.3097 0.5832 C 0 0 0 0 0 0 4.5630 1.1267 1.0351 C 0 0 0 0 0 0 0.9136 0.2192 0.2622 C 0 0 0 0 0 0 0.1045 -1.0976 0.3517 C 0 0 0 0 0 0 -1.3193 -0.8873 0.2225 N 0 0 0 0 0 0 -2.2279 -0.9285 1.2646 C 0 0 0 0 0 0 -3.5400 -0.7465 1.1141 C 0 0 0 0 0 0 -4.1296 -0.4892 -0.1930 C 0 0 0 0 0 0 -5.3354 -0.3182 -0.3709 O 0 0 0 0 0 0 -3.2021 -0.4413 -1.2645 N 0 0 0 0 0 0 -1.8108 -0.6302 -1.0827 C 0 0 0 0 0 0 -1.0228 -0.5553 -2.0294 O 0 0 0 0 0 0 -3.6918 -0.1945 -2.5806 C 0 0 0 0 0 0 -3.6977 -1.2292 -3.5438 C 0 0 0 0 0 0 -4.1769 -0.9824 -4.8450 C 0 0 0 0 0 0 -4.6535 0.2967 -5.1905 C 0 0 0 0 0 0 -4.6526 1.3304 -4.2343 C 0 0 0 0 0 0 -4.1730 1.0873 -2.9327 C 0 0 0 0 0 0 -4.2946 -0.8193 2.4129 C 0 0 0 0 0 0 -3.1747 -0.9888 3.4708 C 0 0 0 0 0 0 -1.8376 -1.1580 2.7047 C 0 0 0 0 0 0 1.7150 -0.0831 -2.4657 H 0 0 0 0 0 0 3.2243 0.8165 -2.2813 H 0 0 0 0 0 0 3.2324 -0.8018 -2.9447 H 0 0 0 0 0 0 4.0235 -0.9532 -0.6207 H 0 0 0 0 0 0 2.5299 -1.7848 -0.7810 H 0 0 0 0 0 0 3.0584 1.9536 -0.2964 H 0 0 0 0 0 0 2.5890 1.8561 1.3754 H 0 0 0 0 0 0 4.6450 0.4641 1.8977 H 0 0 0 0 0 0 5.2018 0.7375 0.2418 H 0 0 0 0 0 0 4.9902 2.0872 1.3287 H 0 0 0 0 0 0 0.6677 0.7834 -0.6380 H 0 0 0 0 0 0 0.5953 0.8514 1.0930 H 0 0 0 0 0 0 0.3626 -1.8224 -0.4228 H 0 0 0 0 0 0 0.2656 -1.6041 1.3021 H 0 0 0 0 0 0 -3.3377 -2.2152 -3.2895 H 0 0 0 0 0 0 -4.1835 -1.7759 -5.5784 H 0 0 0 0 0 0 -5.0263 0.4835 -6.1879 H 0 0 0 0 0 0 -5.0271 2.3090 -4.4984 H 0 0 0 0 0 0 -4.1871 1.8850 -2.2047 H 0 0 0 0 0 0 -4.8804 0.0872 2.5731 H 0 0 0 0 0 0 -4.9753 -1.6718 2.3979 H 0 0 0 0 0 0 -3.1331 -0.1057 4.1103 H 0 0 0 0 0 0 -3.3733 -1.8420 4.1214 H 0 0 0 0 0 0 -1.0893 -0.4398 3.0404 H 0 0 0 0 0 0 -1.4478 -2.1688 2.8334 H 0 0 0 0 0 0 2.3902 0.0237 0.3344 N 0 3 0 0 0 0 2.5443 -0.5263 1.1687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 49 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03629554 > 71.1949 > 9.82653e-05 > 1 > ZINC03629554-1444 $$$$ ZINC03629900 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.3613 4.1638 0.3758 C 0 0 0 0 0 0 0.8945 3.5344 0.1467 O 0 0 0 0 0 0 0.9477 2.1559 0.1538 C 0 0 0 0 0 0 -0.2042 1.3390 0.1848 C 0 0 0 0 0 0 -0.0825 -0.0575 0.1282 C 0 0 0 0 0 0 1.1835 -0.6708 0.0473 C 0 0 0 0 0 0 2.3565 0.1287 0.0498 C 0 0 0 0 0 0 2.2248 1.5460 0.0909 C 0 0 0 0 0 0 3.4571 2.4398 -0.0025 C 0 0 0 0 0 0 3.0533 3.0988 -2.3793 C 0 0 0 0 0 0 3.9581 3.5100 -3.5375 C 0 0 0 0 0 0 5.2503 3.9247 -2.8365 C 0 0 0 0 0 0 5.3061 3.0606 -1.5675 C 0 0 0 0 0 0 3.7039 -0.4806 -0.0514 C 0 0 0 0 0 0 4.0745 -1.5401 -0.7949 C 0 0 0 0 0 0 3.2169 -2.3615 -1.6601 C 0 0 0 0 0 0 3.7648 -2.8517 -2.8650 C 0 0 0 0 0 0 2.9839 -3.6180 -3.7498 C 0 0 0 0 0 0 1.6433 -3.9013 -3.4361 C 0 0 0 0 0 0 1.0891 -3.4231 -2.2344 C 0 0 0 0 0 0 1.8669 -2.6549 -1.3391 C 0 0 0 0 0 0 1.2443 -2.1913 -0.0299 C 0 0 1 0 0 0 0.2214 -2.5698 0.0013 H 0 0 0 0 0 0 1.8778 -2.7572 1.0964 O 0 0 0 0 0 0 -0.8036 3.8454 1.3211 H 0 0 0 0 0 0 -0.2200 5.2434 0.4281 H 0 0 0 0 0 0 -1.0622 3.9646 -0.4360 H 0 0 0 0 0 0 -1.1998 1.7545 0.2357 H 0 0 0 0 0 0 -0.9792 -0.6608 0.1451 H 0 0 0 0 0 0 3.2525 3.4553 0.3387 H 0 0 0 0 0 0 4.2277 2.0734 0.6752 H 0 0 0 0 0 0 2.2513 2.4272 -2.6914 H 0 0 0 0 0 0 2.5916 3.9877 -1.9441 H 0 0 0 0 0 0 3.5305 4.3085 -4.1466 H 0 0 0 0 0 0 4.1428 2.6569 -4.1932 H 0 0 0 0 0 0 5.1958 4.9801 -2.5623 H 0 0 0 0 0 0 6.1294 3.8006 -3.4714 H 0 0 0 0 0 0 5.5993 3.6683 -0.7089 H 0 0 0 0 0 0 6.0418 2.2608 -1.6680 H 0 0 0 0 0 0 4.4595 -0.0843 0.6100 H 0 0 0 0 0 0 5.0930 -1.8908 -0.6980 H 0 0 0 0 0 0 4.7938 -2.6436 -3.1207 H 0 0 0 0 0 0 3.4136 -3.9921 -4.6685 H 0 0 0 0 0 0 1.0430 -4.4931 -4.1133 H 0 0 0 0 0 0 0.0604 -3.6600 -2.0026 H 0 0 0 0 0 0 1.8760 -3.6966 0.9894 H 0 0 0 0 0 0 3.9593 2.4633 -1.3964 N 0 3 0 0 0 0 4.0328 1.4928 -1.6741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03629900 > 22_R_24_6_21_23 > 59.8536 > 6.54128e-05 > 1 > 22_R_24_6_21_23 > 22_R_24_6_21_23 > ZINC03629900-1445 $$$$ ZINC03629909 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.0836 -4.1890 -0.6856 C 0 0 0 0 0 0 1.5952 -4.0295 -1.0370 C 0 0 0 0 0 0 0.0695 -2.5614 -2.3310 C 0 0 0 0 0 0 0.4293 -2.9724 -3.7695 C 0 0 0 0 0 0 1.0783 -1.7633 -0.1996 C 0 0 0 0 0 0 1.1506 -0.2772 -0.5475 C 0 0 0 0 0 0 -0.0604 0.4554 -0.6309 C 0 0 0 0 0 0 -0.0147 1.8312 -0.9456 C 0 0 0 0 0 0 1.2160 2.4627 -1.1745 C 0 0 0 0 0 0 2.4251 1.7448 -1.0873 C 0 0 0 0 0 0 2.4063 0.3618 -0.7653 C 0 0 0 0 0 0 3.6639 -0.4072 -0.5993 C 0 0 0 0 0 0 4.8386 0.0151 -0.0937 C 0 0 0 0 0 0 5.1787 1.3592 0.3930 C 0 0 0 0 0 0 6.0595 1.4604 1.4916 C 0 0 0 0 0 0 6.4008 2.7159 2.0272 C 0 0 0 0 0 0 5.8602 3.8866 1.4678 C 0 0 0 0 0 0 4.9834 3.7977 0.3710 C 0 0 0 0 0 0 4.6374 2.5401 -0.1732 C 0 0 0 0 0 0 3.7212 2.4875 -1.3842 C 0 0 1 0 0 0 3.4653 3.5157 -1.6446 H 0 0 0 0 0 0 4.3722 1.9741 -2.5276 O 0 0 0 0 0 0 -1.2394 -0.2293 -0.4168 O 0 0 0 0 0 0 -2.4514 0.5138 -0.3482 C 0 0 0 0 0 0 3.3130 -5.2352 -0.4757 H 0 0 0 0 0 0 3.7286 -3.8822 -1.5103 H 0 0 0 0 0 0 3.3723 -3.6224 0.1999 H 0 0 0 0 0 0 0.9695 -4.3742 -0.2112 H 0 0 0 0 0 0 1.3851 -4.7081 -1.8635 H 0 0 0 0 0 0 -0.7558 -3.1652 -1.9489 H 0 0 0 0 0 0 -0.3096 -1.5428 -2.3939 H 0 0 0 0 0 0 0.7204 -4.0189 -3.8571 H 0 0 0 0 0 0 -0.4298 -2.8320 -4.4276 H 0 0 0 0 0 0 1.2392 -2.3615 -4.1712 H 0 0 0 0 0 0 1.8535 -1.9707 0.5378 H 0 0 0 0 0 0 0.1489 -2.0109 0.3149 H 0 0 0 0 0 0 -0.9093 2.4308 -1.0276 H 0 0 0 0 0 0 1.2240 3.5142 -1.4244 H 0 0 0 0 0 0 3.6654 -1.4179 -0.9667 H 0 0 0 0 0 0 5.6595 -0.6882 -0.0833 H 0 0 0 0 0 0 6.4774 0.5695 1.9381 H 0 0 0 0 0 0 7.0754 2.7809 2.8692 H 0 0 0 0 0 0 6.1212 4.8521 1.8785 H 0 0 0 0 0 0 4.5824 4.7077 -0.0515 H 0 0 0 0 0 0 5.1734 2.4643 -2.6400 H 0 0 0 0 0 0 -3.2730 -0.1572 -0.0974 H 0 0 0 0 0 0 -2.4083 1.2818 0.4257 H 0 0 0 0 0 0 -2.6897 0.9790 -1.3057 H 0 0 0 0 0 0 1.2339 -2.6304 -1.4019 N 0 3 0 0 0 0 2.0093 -2.2350 -1.9152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03629909 > 20_R_22_10_19_21 > 47.5092 > 7.6245e-05 > 1 > 20_R_22_10_19_21 > 20_R_22_10_19_21 > ZINC03629909-1446 $$$$ ZINC03630770 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 6.3258 -0.9319 -3.7383 C 0 0 0 0 0 0 5.2853 -0.4372 -2.7253 C 0 0 0 0 0 0 5.5492 -1.2587 -1.1032 S 0 0 0 0 0 0 6.8975 -0.8543 -0.6764 O 0 0 0 0 0 0 5.2446 -2.6836 -1.2798 O 0 0 0 0 0 0 4.2986 -0.4621 0.0776 C 0 0 0 0 0 0 4.9843 0.8453 0.6165 C 0 0 0 0 0 0 4.2842 1.7110 1.7219 C 0 0 1 0 0 0 3.2052 1.6776 1.5597 H 0 0 0 0 0 0 4.5617 1.1408 3.1416 C 0 0 0 0 0 0 4.2720 3.8885 0.4433 C 0 0 0 0 0 0 4.3707 3.9638 2.8665 C 0 0 0 0 0 0 3.0166 -0.2333 -0.7612 C 0 0 0 0 0 0 2.2771 -1.3578 -1.2074 C 0 0 0 0 0 0 1.1184 -1.2061 -1.9903 C 0 0 0 0 0 0 0.6790 0.0781 -2.3532 C 0 0 0 0 0 0 1.4055 1.2066 -1.9359 C 0 0 0 0 0 0 2.5647 1.0519 -1.1511 C 0 0 0 0 0 0 4.0314 -1.4211 1.2602 C 0 0 0 0 0 0 5.0815 -2.1888 1.8253 C 0 0 0 0 0 0 4.8499 -3.0325 2.9279 C 0 0 0 0 0 0 3.5669 -3.1179 3.4957 C 0 0 0 0 0 0 2.5153 -2.3542 2.9607 C 0 0 0 0 0 0 2.7458 -1.5095 1.8584 C 0 0 0 0 0 0 6.1764 -0.4778 -4.7178 H 0 0 0 0 0 0 7.3391 -0.6985 -3.4088 H 0 0 0 0 0 0 6.2640 -2.0147 -3.8593 H 0 0 0 0 0 0 4.2847 -0.6962 -3.0710 H 0 0 0 0 0 0 5.3436 0.6379 -2.5934 H 0 0 0 0 0 0 5.9524 0.5662 1.0339 H 0 0 0 0 0 0 5.2456 1.4365 -0.2566 H 0 0 0 0 0 0 3.9362 1.6034 3.9054 H 0 0 0 0 0 0 4.3509 0.0822 3.2418 H 0 0 0 0 0 0 5.6053 1.2660 3.4341 H 0 0 0 0 0 0 3.1831 3.8993 0.3659 H 0 0 0 0 0 0 4.6044 4.9280 0.4678 H 0 0 0 0 0 0 4.6822 3.4771 -0.4772 H 0 0 0 0 0 0 4.9206 3.6407 3.7513 H 0 0 0 0 0 0 4.6289 5.0158 2.7329 H 0 0 0 0 0 0 3.3023 3.9122 3.0846 H 0 0 0 0 0 0 2.5979 -2.3596 -0.9483 H 0 0 0 0 0 0 0.5685 -2.0790 -2.3151 H 0 0 0 0 0 0 -0.2104 0.1934 -2.9577 H 0 0 0 0 0 0 1.0693 2.1908 -2.2310 H 0 0 0 0 0 0 3.0945 1.9432 -0.8841 H 0 0 0 0 0 0 6.0842 -2.1571 1.4229 H 0 0 0 0 0 0 5.6583 -3.6248 3.3337 H 0 0 0 0 0 0 3.3890 -3.7748 4.3357 H 0 0 0 0 0 0 1.5271 -2.4244 3.3935 H 0 0 0 0 0 0 1.9109 -0.9377 1.4797 H 0 0 0 0 0 0 4.7173 3.1576 1.6609 N 0 3 0 0 0 0 5.7295 3.1505 1.6351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 51 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 51 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03630770 > 8_R_51_7_10_9 > 55.6035 > 8.22988e-05 > 1 > 8_R_51_7_10_9 > 8_R_51_7_10_9 > ZINC03630770-1447 $$$$ ZINC03631323 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.9171 -0.4826 2.8414 C 0 0 0 0 0 0 -2.8184 -0.2593 1.6362 C 0 0 0 0 0 0 -3.5948 -1.3372 1.1650 C 0 0 0 0 0 0 -4.4380 -1.1738 0.0533 C 0 0 0 0 0 0 -4.5136 0.0705 -0.5946 C 0 0 0 0 0 0 -3.7443 1.1617 -0.1427 C 0 0 0 0 0 0 -2.8834 0.9968 0.9760 C 0 0 0 0 0 0 -2.1056 2.0851 1.4593 N 0 0 0 0 0 0 -2.6852 2.8873 2.5485 C 0 0 0 0 0 0 -3.0888 4.3108 2.1095 C 0 0 0 0 0 0 -3.5429 5.1758 3.2997 C 0 0 0 0 0 0 -4.7897 7.2091 3.9180 C 0 0 0 0 0 0 -2.7701 7.4105 2.5388 C 0 0 0 0 0 0 -0.8297 2.3118 1.0487 C 0 0 0 0 0 0 -0.1715 3.2654 1.4856 O 0 0 0 0 0 0 -0.1450 1.3743 0.0251 C 0 0 1 0 0 0 -0.5127 0.3535 0.1282 H 0 0 0 0 0 0 -0.3927 1.8590 -1.3997 C 0 0 0 0 0 0 0.1203 3.0992 -1.8456 C 0 0 0 0 0 0 -0.1187 3.5358 -3.1632 C 0 0 0 0 0 0 -0.8657 2.7337 -4.0467 C 0 0 0 0 0 0 -1.3675 1.4916 -3.6145 C 0 0 0 0 0 0 -1.1275 1.0540 -2.2978 C 0 0 0 0 0 0 1.2358 1.3263 0.3237 O 0 0 0 0 0 0 -3.8744 2.4781 -0.8934 C 0 0 0 0 0 0 -2.1613 0.2123 3.6443 H 0 0 0 0 0 0 -2.0271 -1.4929 3.2373 H 0 0 0 0 0 0 -0.8688 -0.3498 2.5722 H 0 0 0 0 0 0 -3.5485 -2.3014 1.6519 H 0 0 0 0 0 0 -5.0286 -2.0062 -0.3031 H 0 0 0 0 0 0 -5.1678 0.1797 -1.4483 H 0 0 0 0 0 0 -3.5554 2.3691 2.9559 H 0 0 0 0 0 0 -1.9642 2.9341 3.3677 H 0 0 0 0 0 0 -2.2448 4.7810 1.6062 H 0 0 0 0 0 0 -3.8888 4.2443 1.3723 H 0 0 0 0 0 0 -4.3962 4.6806 3.7679 H 0 0 0 0 0 0 -2.7608 5.2177 4.0609 H 0 0 0 0 0 0 -4.2594 7.3324 4.8643 H 0 0 0 0 0 0 -5.1140 8.1959 3.5830 H 0 0 0 0 0 0 -5.6895 6.6219 4.1097 H 0 0 0 0 0 0 -2.2096 7.0028 1.6973 H 0 0 0 0 0 0 -3.0985 8.4087 2.2441 H 0 0 0 0 0 0 -2.0815 7.5209 3.3786 H 0 0 0 0 0 0 0.7061 3.7174 -1.1807 H 0 0 0 0 0 0 0.2821 4.4803 -3.5023 H 0 0 0 0 0 0 -1.0406 3.0632 -5.0611 H 0 0 0 0 0 0 -1.9286 0.8686 -4.2966 H 0 0 0 0 0 0 -1.5143 0.0956 -1.9795 H 0 0 0 0 0 0 1.4945 2.2197 0.5050 H 0 0 0 0 0 0 -4.0174 2.2904 -1.9585 H 0 0 0 0 0 0 -4.7410 3.0313 -0.5338 H 0 0 0 0 0 0 -2.9912 3.1084 -0.8022 H 0 0 0 0 0 0 -3.9303 6.5559 2.9003 N 0 3 0 0 0 0 -4.5013 6.4690 2.0695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 53 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 53 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03631323 > 16_R_24_14_18_17 > 70.9441 > 3.71474e-05 > 1 > 16_R_24_14_18_17 > 16_R_24_14_18_17 > ZINC03631323-1448 $$$$ ZINC03631627 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.9706 -1.8084 -6.8784 C 0 0 0 0 0 0 3.8735 -1.3015 -5.4270 C 0 0 0 0 0 0 2.8364 0.9161 -6.0249 C 0 0 0 0 0 0 4.1428 1.7095 -5.8509 C 0 0 0 0 0 0 1.4180 -0.9354 -5.1465 C 0 0 0 0 0 0 1.1457 -1.1138 -3.7149 C 0 0 0 0 0 0 1.2065 -1.0984 -2.4969 C 0 0 0 0 0 0 1.6871 -0.8614 -1.1232 C 0 0 0 0 0 0 2.0593 0.5522 -0.8532 N 0 0 0 0 0 0 1.2890 1.3235 0.0772 C 0 0 0 0 0 0 0.0040 0.9316 0.5336 C 0 0 0 0 0 0 -0.6981 1.7265 1.4598 C 0 0 0 0 0 0 -0.1343 2.9229 1.9366 C 0 0 0 0 0 0 1.1293 3.3311 1.4735 C 0 0 0 0 0 0 1.8335 2.5380 0.5406 C 0 0 0 0 0 0 3.1645 2.9763 0.0116 C 0 0 0 0 0 0 3.7185 3.9643 0.4977 O 0 0 0 0 0 0 3.6712 2.2670 -1.0318 N 0 0 0 0 0 0 3.1300 1.1081 -1.5099 C 0 0 0 0 0 0 3.5743 0.5807 -2.5460 O 0 0 0 0 0 0 4.8584 2.7577 -1.6569 C 0 0 0 0 0 0 6.0998 2.1150 -1.4394 C 0 0 0 0 0 0 7.2619 2.5870 -2.0792 C 0 0 0 0 0 0 7.1930 3.7018 -2.9365 C 0 0 0 0 0 0 5.9616 4.3491 -3.1525 C 0 0 0 0 0 0 4.7965 3.8803 -2.5158 C 0 0 0 0 0 0 3.0456 -2.2715 -7.2220 H 0 0 0 0 0 0 4.2301 -1.0122 -7.5766 H 0 0 0 0 0 0 4.7540 -2.5634 -6.9620 H 0 0 0 0 0 0 4.8252 -0.8576 -5.1312 H 0 0 0 0 0 0 3.7387 -2.1506 -4.7543 H 0 0 0 0 0 0 2.6738 0.6773 -7.0770 H 0 0 0 0 0 0 2.0131 1.5704 -5.7326 H 0 0 0 0 0 0 4.3391 1.9473 -4.8045 H 0 0 0 0 0 0 5.0086 1.1753 -6.2431 H 0 0 0 0 0 0 4.0891 2.6566 -6.3898 H 0 0 0 0 0 0 1.3609 -1.8978 -5.6566 H 0 0 0 0 0 0 0.6435 -0.2848 -5.5559 H 0 0 0 0 0 0 2.5832 -1.4731 -1.0019 H 0 0 0 0 0 0 0.9797 -1.2896 -0.4169 H 0 0 0 0 0 0 -0.4865 0.0361 0.1865 H 0 0 0 0 0 0 -1.6748 1.4188 1.8066 H 0 0 0 0 0 0 -0.6730 3.5313 2.6504 H 0 0 0 0 0 0 1.5554 4.2583 1.8334 H 0 0 0 0 0 0 6.1708 1.2629 -0.7785 H 0 0 0 0 0 0 8.2111 2.1006 -1.9038 H 0 0 0 0 0 0 8.0892 4.0702 -3.4165 H 0 0 0 0 0 0 5.9151 5.2157 -3.7969 H 0 0 0 0 0 0 3.8616 4.3964 -2.6809 H 0 0 0 0 0 0 2.7772 -0.3176 -5.1927 N 0 3 0 0 0 0 2.9471 0.0112 -4.2416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 50 1 0 0 0 6 7 3 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03631627 > 60.5695 > 9.54664e-05 > 1 > ZINC03631627-1449 $$$$ ZINC03632180 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.5100 6.1380 -1.3005 C 0 0 0 0 0 0 -1.8390 5.3770 -0.1687 C 0 0 0 0 0 0 -2.0665 3.9887 -0.0707 C 0 0 0 0 0 0 -1.4378 3.2259 0.9289 C 0 0 0 0 0 0 -0.5746 3.8565 1.8463 C 0 0 0 0 0 0 -0.3375 5.2440 1.7691 C 0 0 0 0 0 0 -0.9872 6.0142 0.7728 C 0 0 0 0 0 0 -0.7142 7.4037 0.7070 N 0 0 0 0 0 0 -1.6021 8.3755 0.9646 C 0 0 0 0 0 0 -2.7965 8.1883 1.1927 O 0 0 0 0 0 0 -1.1110 9.8181 0.9597 C 0 0 0 0 0 0 -2.1917 10.8539 2.9752 C 0 0 0 0 0 0 -3.0190 12.1147 3.2129 C 0 0 0 0 0 0 -2.6660 12.9956 2.0150 C 0 0 0 0 0 0 -2.3493 12.0112 0.8787 C 0 0 0 0 0 0 0.6058 5.8840 2.7740 C 0 0 0 0 0 0 -1.6859 1.8796 0.9998 O 0 0 0 0 0 0 -0.6117 1.0304 0.9292 C 0 0 0 0 0 0 0.2350 1.0210 -0.2004 C 0 0 0 0 0 0 1.3304 0.1369 -0.2562 C 0 0 0 0 0 0 1.5800 -0.7438 0.8144 C 0 0 0 0 0 0 0.7319 -0.7423 1.9391 C 0 0 0 0 0 0 -0.3633 0.1421 1.9943 C 0 0 0 0 0 0 -3.4014 6.6488 -0.9367 H 0 0 0 0 0 0 -1.8350 6.8722 -1.7388 H 0 0 0 0 0 0 -2.8169 5.4608 -2.0985 H 0 0 0 0 0 0 -2.7219 3.4903 -0.7703 H 0 0 0 0 0 0 -0.0951 3.2603 2.6093 H 0 0 0 0 0 0 0.2594 7.6440 0.5970 H 0 0 0 0 0 0 -0.1811 9.9255 1.5200 H 0 0 0 0 0 0 -0.9043 10.0823 -0.0787 H 0 0 0 0 0 0 -2.6008 9.9825 3.4904 H 0 0 0 0 0 0 -1.1749 11.0131 3.3392 H 0 0 0 0 0 0 -2.8008 12.5920 4.1701 H 0 0 0 0 0 0 -4.0839 11.8738 3.2001 H 0 0 0 0 0 0 -1.7804 13.5910 2.2456 H 0 0 0 0 0 0 -3.4660 13.6926 1.7585 H 0 0 0 0 0 0 -1.4504 12.3277 0.3463 H 0 0 0 0 0 0 -3.1640 11.9700 0.1535 H 0 0 0 0 0 0 0.0926 6.6617 3.3392 H 0 0 0 0 0 0 0.9810 5.1494 3.4878 H 0 0 0 0 0 0 1.4659 6.3221 2.2678 H 0 0 0 0 0 0 0.0420 1.6913 -1.0249 H 0 0 0 0 0 0 1.9764 0.1306 -1.1222 H 0 0 0 0 0 0 2.4178 -1.4253 0.7703 H 0 0 0 0 0 0 0.9182 -1.4229 2.7573 H 0 0 0 0 0 0 -1.0171 0.1391 2.8541 H 0 0 0 0 0 0 -2.1894 10.6775 1.5063 N 0 3 0 0 0 0 -3.0245 10.1305 1.3030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 48 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03632180 > 29.8992 > 0.000102995 > 1 > ZINC03632180-1450 $$$$ ZINC03632318 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 3.3257 -0.5035 3.6272 C 0 0 0 0 0 0 2.0945 0.3637 3.4286 C 0 0 0 0 0 0 1.5796 0.5661 2.1349 C 0 0 0 0 0 0 0.4624 1.4075 1.9327 C 0 0 0 0 0 0 -0.2440 1.9211 3.0456 C 0 0 0 0 0 0 0.2806 1.7204 4.3394 C 0 0 0 0 0 0 1.4784 1.0027 4.5276 C 0 0 0 0 0 0 2.0394 0.9413 5.7758 O 0 0 0 0 0 0 2.9570 1.8875 6.1179 C 0 0 0 0 0 0 3.2763 2.8078 5.3480 O 0 0 0 0 0 0 3.5394 1.6779 7.4906 C 0 0 0 0 0 0 2.9350 0.7215 8.3495 C 0 0 0 0 0 0 3.4340 0.4752 9.6417 C 0 0 0 0 0 0 4.5545 1.1815 10.1052 C 0 0 0 0 0 0 5.1709 2.1333 9.2764 C 0 0 0 0 0 0 4.6777 2.3915 7.9802 C 0 0 0 0 0 0 5.3377 3.3174 7.2630 N 0 0 0 0 0 0 -1.5504 2.6955 2.8713 C 0 0 0 0 0 0 -2.7057 2.0185 3.6259 C 0 0 0 0 0 0 -1.4080 4.1692 3.2792 C 0 0 0 0 0 0 0.1037 1.8038 0.6703 O 0 0 0 0 0 0 1.1422 2.3920 -0.1142 C 0 0 0 0 0 0 1.6419 3.7431 0.4714 C 0 0 0 0 0 0 3.8211 3.0724 1.4931 C 0 0 0 0 0 0 2.5194 4.8899 2.4863 C 0 0 0 0 0 0 4.2025 0.1125 3.8290 H 0 0 0 0 0 0 3.1838 -1.1783 4.4728 H 0 0 0 0 0 0 3.5315 -1.1170 2.7494 H 0 0 0 0 0 0 2.0706 0.0978 1.2936 H 0 0 0 0 0 0 -0.2187 2.1478 5.1977 H 0 0 0 0 0 0 2.0691 0.1555 8.0388 H 0 0 0 0 0 0 2.9573 -0.2571 10.2783 H 0 0 0 0 0 0 4.9431 0.9941 11.0960 H 0 0 0 0 0 0 6.0347 2.6626 9.6527 H 0 0 0 0 0 0 4.9015 3.6977 6.4339 H 0 0 0 0 0 0 6.0018 3.9245 7.7240 H 0 0 0 0 0 0 -1.8297 2.6797 1.8173 H 0 0 0 0 0 0 -2.5447 2.0090 4.7041 H 0 0 0 0 0 0 -3.6499 2.5328 3.4429 H 0 0 0 0 0 0 -2.8326 0.9849 3.3012 H 0 0 0 0 0 0 -1.1128 4.2768 4.3235 H 0 0 0 0 0 0 -0.6742 4.6815 2.6617 H 0 0 0 0 0 0 -2.3538 4.6982 3.1536 H 0 0 0 0 0 0 0.7048 2.5869 -1.0941 H 0 0 0 0 0 0 1.9575 1.6945 -0.3039 H 0 0 0 0 0 0 2.2219 4.2757 -0.2844 H 0 0 0 0 0 0 0.7649 4.3627 0.6659 H 0 0 0 0 0 0 4.4235 3.7398 0.8744 H 0 0 0 0 0 0 4.3396 2.9382 2.4447 H 0 0 0 0 0 0 3.7933 2.0969 1.0086 H 0 0 0 0 0 0 1.5231 5.2467 2.7448 H 0 0 0 0 0 0 3.0614 4.7517 3.4236 H 0 0 0 0 0 0 3.0218 5.6757 1.9198 H 0 0 0 0 0 0 2.4614 3.6240 1.7161 N 0 3 0 0 0 0 1.9747 2.9644 2.3165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 54 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 54 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03632318 > 60.5816 > 6.03068e-05 > 1 > ZINC03632318-1451 $$$$ ZINC03632835 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.5676 9.7424 3.5543 C 0 0 0 0 0 0 0.9302 11.4412 2.8746 C 0 0 0 0 0 0 1.2676 9.4541 1.4567 C 0 0 0 0 0 0 1.1951 7.9180 1.4277 C 0 0 0 0 0 0 1.0408 7.3615 0.0013 C 0 0 0 0 0 0 0.9584 5.9019 0.0208 N 0 0 0 0 0 0 -0.2392 5.2721 0.1519 C 0 0 0 0 0 0 -1.2982 5.8729 0.3404 O 0 0 0 0 0 0 -0.1803 3.7724 0.0770 C 0 0 0 0 0 0 -1.3633 3.0017 0.1163 C 0 0 0 0 0 0 -1.2960 1.5977 0.0414 C 0 0 0 0 0 0 -0.0470 0.9599 -0.0732 C 0 0 0 0 0 0 1.1366 1.7227 -0.1110 C 0 0 0 0 0 0 1.0808 3.1347 -0.0340 C 0 0 0 0 0 0 2.3019 3.9770 -0.0649 C 0 0 0 0 0 0 2.1844 5.2685 -0.0399 N 0 0 0 0 0 0 3.6773 3.3398 -0.1284 C 0 0 0 0 0 0 4.8472 4.3136 -0.0352 C 0 0 0 0 0 0 5.3370 4.9493 -1.1967 C 0 0 0 0 0 0 6.4224 5.8427 -1.1114 C 0 0 0 0 0 0 7.0253 6.1028 0.1343 C 0 0 0 0 0 0 6.5413 5.4701 1.2956 C 0 0 0 0 0 0 5.4545 4.5780 1.2118 C 0 0 0 0 0 0 3.4141 10.1937 3.0335 H 0 0 0 0 0 0 2.5391 10.1542 4.5646 H 0 0 0 0 0 0 2.7646 8.6747 3.6552 H 0 0 0 0 0 0 -0.0532 11.6107 2.4323 H 0 0 0 0 0 0 0.8899 11.8106 3.9008 H 0 0 0 0 0 0 1.6553 12.0462 2.3270 H 0 0 0 0 0 0 2.1356 9.8064 0.8955 H 0 0 0 0 0 0 0.3891 9.8414 0.9363 H 0 0 0 0 0 0 0.3524 7.5768 2.0316 H 0 0 0 0 0 0 2.0918 7.4797 1.8673 H 0 0 0 0 0 0 1.8883 7.6661 -0.6161 H 0 0 0 0 0 0 0.1591 7.7845 -0.4858 H 0 0 0 0 0 0 -2.3258 3.4876 0.2004 H 0 0 0 0 0 0 -2.2033 1.0103 0.0688 H 0 0 0 0 0 0 0.0022 -0.1183 -0.1338 H 0 0 0 0 0 0 2.0787 1.2026 -0.2021 H 0 0 0 0 0 0 3.7787 2.6198 0.6842 H 0 0 0 0 0 0 3.7726 2.7693 -1.0530 H 0 0 0 0 0 0 4.8828 4.7523 -2.1575 H 0 0 0 0 0 0 6.7989 6.3210 -2.0043 H 0 0 0 0 0 0 7.8664 6.7785 0.1961 H 0 0 0 0 0 0 7.0127 5.6599 2.2492 H 0 0 0 0 0 0 5.0951 4.0913 2.1071 H 0 0 0 0 0 0 1.2924 10.0030 2.8394 N 0 3 0 0 0 0 0.5645 9.5215 3.3526 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 47 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03632835 > 65.1273 > 6.59363e-05 > 1 > ZINC03632835-1452 $$$$ ZINC03632894 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 1.2809 -0.6769 -0.9867 C 0 0 0 0 0 0 2.5914 -0.3686 -0.5890 C 0 0 0 0 0 0 2.9403 0.9657 -0.3159 C 0 0 0 0 0 0 1.9942 2.0124 -0.4280 C 0 0 0 0 0 0 0.6711 1.6918 -0.8205 C 0 0 0 0 0 0 0.3267 0.3494 -1.0985 C 0 0 0 0 0 0 -0.4142 2.7396 -0.9137 C 0 0 0 0 0 0 -0.6235 3.4332 0.4259 C 0 0 0 0 0 0 0.3125 4.6026 0.6668 C 0 0 0 0 0 0 -0.2724 5.7666 1.2183 C 0 0 0 0 0 0 0.4931 6.9145 1.4807 C 0 0 0 0 0 0 1.8663 6.9107 1.1988 C 0 0 0 0 0 0 2.4597 5.7585 0.6560 C 0 0 0 0 0 0 1.7066 4.5932 0.3731 C 0 0 0 0 0 0 2.5297 3.4283 -0.2005 C 0 0 2 0 0 0 3.3817 3.8254 -1.2779 O 0 0 0 0 0 0 2.7846 4.3869 -2.4460 C 0 0 1 0 0 0 1.9155 5.0059 -2.2178 H 0 0 0 0 0 0 3.9070 5.2654 -3.0482 C 0 0 0 0 0 0 5.0530 4.4058 -3.6445 C 0 0 0 0 0 0 4.5110 3.1851 -4.4298 C 0 0 2 0 0 0 5.3440 2.5921 -4.8140 H 0 0 0 0 0 0 3.5556 3.6300 -5.5525 C 0 0 0 0 0 0 2.1757 3.7037 -4.8719 C 0 0 0 0 0 0 2.4308 3.2350 -3.4250 C 0 0 1 0 0 0 1.5817 2.6642 -3.0595 H 0 0 0 0 0 0 3.4160 1.0000 -3.8926 C 0 0 0 0 0 0 4.6138 0.2990 -3.4241 C 0 0 0 0 0 0 5.5638 -0.2302 -3.0473 N 0 0 0 0 0 0 1.0002 -1.7034 -1.1813 H 0 0 0 0 0 0 3.3250 -1.1569 -0.4804 H 0 0 0 0 0 0 3.9544 1.1808 -0.0063 H 0 0 0 0 0 0 -0.6846 0.0877 -1.3794 H 0 0 0 0 0 0 -0.2105 3.4628 -1.7030 H 0 0 0 0 0 0 -1.3486 2.2497 -1.1921 H 0 0 0 0 0 0 -1.6484 3.8071 0.4446 H 0 0 0 0 0 0 -0.5551 2.7245 1.2532 H 0 0 0 0 0 0 -1.3271 5.7910 1.4554 H 0 0 0 0 0 0 0.0281 7.7924 1.9075 H 0 0 0 0 0 0 2.4644 7.7859 1.4109 H 0 0 0 0 0 0 3.5231 5.7711 0.4637 H 0 0 0 0 0 0 3.2371 3.2717 0.6163 H 0 0 0 0 0 0 3.4897 5.9070 -3.8255 H 0 0 0 0 0 0 4.2986 5.9498 -2.2937 H 0 0 0 0 0 0 5.7000 4.0584 -2.8366 H 0 0 0 0 0 0 5.6851 5.0236 -4.2848 H 0 0 0 0 0 0 3.5365 2.8911 -6.3558 H 0 0 0 0 0 0 3.8525 4.5787 -6.0041 H 0 0 0 0 0 0 1.4786 3.0317 -5.3760 H 0 0 0 0 0 0 1.7366 4.7022 -4.9151 H 0 0 0 0 0 0 2.5558 0.5788 -3.3717 H 0 0 0 0 0 0 3.2852 0.8613 -4.9659 H 0 0 0 0 0 0 3.6476 2.4104 -3.5125 N 0 3 1 0 0 0 4.0604 2.4047 -2.5838 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 53 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 3 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03632894 > 17_S_16_25_19_18 > 21_S_53_20_23_22 > 25_R_53_17_24_26 > 53_S_25_21_27_54 > 68.7602 > 0.000126551 > 1 > 15_ANS_4_14_16_42 > 17_S_16_25_19_18 > 21_S_53_20_23_22 > 25_R_53_17_24_26 > 53_S_25_21_27_54 > 15_ANS_4_14_16_42 > 17_S_16_25_19_18 > 21_S_53_20_23_22 > 25_R_53_17_24_26 > 53_S_25_21_27_54 > ZINC03632894-1453 $$$$ ZINC03633842 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.1143 1.9890 1.1864 C 0 0 0 0 0 0 1.3982 2.1186 -0.1792 C 0 0 2 0 0 0 1.1587 3.1790 -0.2775 H 0 0 0 0 0 0 0.0455 1.3721 -0.1514 C 0 0 0 0 0 0 0.9968 -0.5441 -1.3486 C 0 0 0 0 0 0 2.3613 0.1632 -1.4349 C 0 0 0 0 0 0 2.2808 1.7165 -1.4082 C 0 0 1 0 0 0 1.6431 2.2112 -2.7294 C 0 0 0 0 0 0 3.6766 2.3670 -1.3133 C 0 0 0 0 0 0 3.7839 3.7750 -1.1957 C 0 0 0 0 0 0 5.0413 4.4028 -1.1095 C 0 0 0 0 0 0 6.2185 3.6351 -1.1447 C 0 0 0 0 0 0 6.1319 2.2373 -1.2722 C 0 0 0 0 0 0 4.8754 1.6107 -1.3601 C 0 0 0 0 0 0 7.2581 1.4719 -1.3128 O 0 0 0 0 0 0 -1.0453 -0.8365 0.0426 C 0 0 0 0 0 0 -0.8345 -2.2705 0.5608 C 0 0 0 0 0 0 -2.1559 -3.0078 0.8276 C 0 0 0 0 0 0 -1.9373 -4.4050 1.2958 C 0 0 0 0 0 0 -2.2187 -5.0694 2.4569 C 0 0 0 0 0 0 -1.7532 -6.4013 2.2766 C 0 0 0 0 0 0 -1.2229 -6.4503 1.0189 C 0 0 0 0 0 0 -1.3250 -5.2377 0.4086 O 0 0 0 0 0 0 2.4621 0.9760 1.3857 H 0 0 0 0 0 0 2.9861 2.6416 1.2504 H 0 0 0 0 0 0 1.4596 2.2823 2.0081 H 0 0 0 0 0 0 -0.5711 1.6641 -1.0030 H 0 0 0 0 0 0 -0.5122 1.6778 0.7359 H 0 0 0 0 0 0 1.1745 -1.6189 -1.3115 H 0 0 0 0 0 0 0.4130 -0.3670 -2.2531 H 0 0 0 0 0 0 2.9669 -0.1913 -0.5994 H 0 0 0 0 0 0 2.8758 -0.1693 -2.3388 H 0 0 0 0 0 0 0.6602 1.7896 -2.9291 H 0 0 0 0 0 0 1.5246 3.2953 -2.7428 H 0 0 0 0 0 0 2.2756 1.9575 -3.5822 H 0 0 0 0 0 0 2.9010 4.3963 -1.1708 H 0 0 0 0 0 0 5.1048 5.4779 -1.0189 H 0 0 0 0 0 0 7.1775 4.1285 -1.0780 H 0 0 0 0 0 0 4.8776 0.5381 -1.4697 H 0 0 0 0 0 0 8.0627 1.9685 -1.2873 H 0 0 0 0 0 0 -1.6593 -0.3064 0.7733 H 0 0 0 0 0 0 -1.6176 -0.8437 -0.8874 H 0 0 0 0 0 0 -0.2622 -2.8575 -0.1579 H 0 0 0 0 0 0 -0.2500 -2.2562 1.4822 H 0 0 0 0 0 0 -2.7448 -2.4693 1.5714 H 0 0 0 0 0 0 -2.7611 -3.0338 -0.0798 H 0 0 0 0 0 0 -2.7041 -4.6561 3.3296 H 0 0 0 0 0 0 -1.8042 -7.2237 2.9765 H 0 0 0 0 0 0 -0.7584 -7.2303 0.4315 H 0 0 0 0 0 0 0.2343 -0.1014 -0.1514 N 0 3 2 0 0 0 0.8097 -0.3015 0.6561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03633842 > 2_S_4_7_1_3 > 7_S_9_2_6_8 > 50_S_4_5_16_51 > 38.9147 > 3.76918e-05 > 1 > 2_S_4_7_1_3 > 7_S_9_2_6_8 > 50_S_4_5_16_51 > 2_S_4_7_1_3 > 7_S_9_2_6_8 > 50_S_4_5_16_51 > ZINC03633842-1454 $$$$ ZINC03633924 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.0496 1.1082 -1.3711 C 0 0 0 0 0 0 -2.3344 0.9850 -0.0125 C 0 0 1 0 0 0 -2.0051 -0.0517 0.0674 H 0 0 0 0 0 0 -1.0771 1.8483 0.0111 C 0 0 0 0 0 0 0.1907 1.2476 0.1718 C 0 0 0 0 0 0 1.3543 2.0399 0.1991 C 0 0 0 0 0 0 1.2612 3.4369 0.0644 C 0 0 0 0 0 0 0.0009 4.0442 -0.0985 C 0 0 0 0 0 0 -1.1635 3.2520 -0.1253 C 0 0 0 0 0 0 2.3964 4.1904 0.0931 O 0 0 0 0 0 0 -3.2707 1.2640 1.1965 C 0 0 2 0 0 0 -3.6052 2.2988 1.1105 H 0 0 0 0 0 0 -2.5519 1.1579 2.5549 C 0 0 0 0 0 0 -4.5202 0.3870 1.1811 C 0 0 0 0 0 0 -4.4188 -1.0118 1.3321 C 0 0 0 0 0 0 -5.5725 -1.8188 1.3212 C 0 0 0 0 0 0 -6.8538 -1.2345 1.1575 C 0 0 0 0 0 0 -6.9476 0.1638 1.0093 C 0 0 0 0 0 0 -5.7938 0.9698 1.0210 C 0 0 0 0 0 0 -8.0352 -1.9435 1.1312 O 0 0 0 0 0 0 -7.9746 -3.3543 1.2788 C 0 0 0 0 0 0 -9.4228 -3.8558 1.1876 C 0 0 0 0 0 0 -9.6166 -3.8316 -1.3135 C 0 0 0 0 0 0 -10.7891 -3.6699 -2.2767 C 0 0 0 0 0 0 -11.9999 -3.9558 -1.3932 C 0 0 0 0 0 0 -11.5880 -3.4614 -0.0001 C 0 0 0 0 0 0 -2.3645 0.8840 -2.1894 H 0 0 0 0 0 0 -3.8862 0.4147 -1.4525 H 0 0 0 0 0 0 -3.4371 2.1142 -1.5314 H 0 0 0 0 0 0 0.2832 0.1768 0.2773 H 0 0 0 0 0 0 2.3222 1.5758 0.3232 H 0 0 0 0 0 0 -0.0848 5.1156 -0.2038 H 0 0 0 0 0 0 -2.1235 3.7303 -0.2508 H 0 0 0 0 0 0 2.2468 5.1169 -0.0125 H 0 0 0 0 0 0 -2.1466 0.1601 2.7211 H 0 0 0 0 0 0 -1.7238 1.8634 2.6290 H 0 0 0 0 0 0 -3.2347 1.3810 3.3751 H 0 0 0 0 0 0 -3.4491 -1.4715 1.4613 H 0 0 0 0 0 0 -5.4324 -2.8813 1.4464 H 0 0 0 0 0 0 -7.9131 0.6330 0.8903 H 0 0 0 0 0 0 -5.8924 2.0404 0.9087 H 0 0 0 0 0 0 -7.3646 -3.7994 0.4907 H 0 0 0 0 0 0 -7.5403 -3.6285 2.2421 H 0 0 0 0 0 0 -9.4570 -4.9465 1.2009 H 0 0 0 0 0 0 -9.9563 -3.5154 2.0772 H 0 0 0 0 0 0 -8.7256 -3.3006 -1.6537 H 0 0 0 0 0 0 -9.3639 -4.8906 -1.2279 H 0 0 0 0 0 0 -10.7262 -4.3366 -3.1387 H 0 0 0 0 0 0 -10.8321 -2.6459 -2.6526 H 0 0 0 0 0 0 -12.1861 -5.0312 -1.3630 H 0 0 0 0 0 0 -12.9109 -3.4788 -1.7592 H 0 0 0 0 0 0 -11.9331 -4.1561 0.7685 H 0 0 0 0 0 0 -12.0364 -2.4899 0.2156 H 0 0 0 0 0 0 -10.1100 -3.3179 -0.0146 N 0 3 0 0 0 0 -9.9224 -2.3210 -0.0134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03633924 > 2_R_4_11_1_3 > 11_S_14_2_13_12 > 54.7636 > 5.85072e-05 > 1 > 2_R_4_11_1_3 > 11_S_14_2_13_12 > 2_R_4_11_1_3 > 11_S_14_2_13_12 > ZINC03633924-1455 $$$$ ZINC03634244 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.0434 2.6853 3.6620 C 0 0 0 0 0 0 -1.5255 1.3768 3.6562 C 0 0 0 0 0 0 -0.8438 0.8924 2.5233 C 0 0 0 0 0 0 -0.6751 1.7139 1.3870 C 0 0 0 0 0 0 -1.1980 3.0273 1.3997 C 0 0 0 0 0 0 -1.8794 3.5100 2.5336 C 0 0 0 0 0 0 0.0630 1.1792 0.1696 C 0 0 0 0 0 0 -0.8355 1.1328 -1.0779 C 0 0 0 0 0 0 -0.0676 0.6003 -2.3003 C 0 0 0 0 0 0 2.0583 1.4369 -1.3786 C 0 0 0 0 0 0 1.3345 1.9880 -0.1380 C 0 0 0 0 0 0 1.8800 0.9941 -3.8030 C 0 0 0 0 0 0 1.1544 1.4129 -5.0960 C 0 0 0 0 0 0 1.9658 1.0689 -6.3530 C 0 0 0 0 0 0 1.2432 1.4844 -7.4965 O 0 0 0 0 0 0 1.7797 1.2794 -8.7189 C 0 0 0 0 0 0 2.8766 0.7448 -8.8845 O 0 0 0 0 0 0 0.9131 1.7638 -9.8306 C 0 0 0 0 0 0 -0.3433 2.3730 -9.5930 C 0 0 0 0 0 0 -1.1373 2.8197 -10.6679 C 0 0 0 0 0 0 -0.6866 2.6635 -11.9923 C 0 0 0 0 0 0 0.5604 2.0595 -12.2399 C 0 0 0 0 0 0 1.3541 1.6129 -11.1653 C 0 0 0 0 0 0 -1.4411 3.0880 -13.0130 N 0 0 0 0 0 0 -2.5666 3.0558 4.5325 H 0 0 0 0 0 0 -1.6525 0.7449 4.5241 H 0 0 0 0 0 0 -0.4548 -0.1156 2.5421 H 0 0 0 0 0 0 -1.0854 3.6795 0.5469 H 0 0 0 0 0 0 -2.2787 4.5145 2.5417 H 0 0 0 0 0 0 0.3671 0.1557 0.3987 H 0 0 0 0 0 0 -1.7016 0.4978 -0.8808 H 0 0 0 0 0 0 -1.2353 2.1241 -1.2970 H 0 0 0 0 0 0 -0.7359 0.6177 -3.1614 H 0 0 0 0 0 0 0.2042 -0.4451 -2.1398 H 0 0 0 0 0 0 2.9301 2.0612 -1.5834 H 0 0 0 0 0 0 2.4351 0.4326 -1.1737 H 0 0 0 0 0 0 1.0897 3.0403 -0.2905 H 0 0 0 0 0 0 2.0042 1.9583 0.7240 H 0 0 0 0 0 0 2.8680 1.4590 -3.8126 H 0 0 0 0 0 0 2.0533 -0.0841 -3.7938 H 0 0 0 0 0 0 0.1840 0.9227 -5.1758 H 0 0 0 0 0 0 0.9625 2.4871 -5.0877 H 0 0 0 0 0 0 2.9358 1.5687 -6.3308 H 0 0 0 0 0 0 2.1504 -0.0056 -6.4061 H 0 0 0 0 0 0 -0.7157 2.5065 -8.5889 H 0 0 0 0 0 0 -2.0928 3.2819 -10.4669 H 0 0 0 0 0 0 0.9195 1.9329 -13.2511 H 0 0 0 0 0 0 2.3090 1.1514 -11.3750 H 0 0 0 0 0 0 -1.1417 2.9856 -13.9726 H 0 0 0 0 0 0 -2.3413 3.5229 -12.8716 H 0 0 0 0 0 0 1.1588 1.4060 -2.5662 N 0 3 0 0 0 0 0.8585 2.3611 -2.7106 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 51 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03634244 > 43.7759 > 6.99637e-05 > 1 > ZINC03634244-1456 $$$$ ZINC03634270 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.1730 0.2890 -4.9796 C 0 0 0 0 0 0 4.4784 0.7967 -3.8635 C 0 0 0 0 0 0 3.6380 -0.0479 -3.1105 C 0 0 0 0 0 0 3.4968 -1.4024 -3.4733 C 0 0 0 0 0 0 4.1911 -1.9114 -4.5886 C 0 0 0 0 0 0 5.0282 -1.0655 -5.3453 C 0 0 0 0 0 0 5.7346 -1.5882 -6.5031 C 0 0 0 0 0 0 6.3158 -2.0363 -7.4789 C 0 0 0 0 0 0 6.9878 -2.5793 -8.6715 C 0 0 0 0 0 0 5.0877 -3.8426 -9.6712 C 0 0 0 0 0 0 4.0476 -3.8403 -10.8065 C 0 0 0 0 0 0 4.7289 -3.7655 -12.0512 O 0 0 0 0 0 0 5.4868 -2.5731 -12.1997 C 0 0 0 0 0 0 6.5715 -2.5330 -11.1067 C 0 0 0 0 0 0 2.9141 0.4744 -1.9667 C 0 0 0 0 0 0 2.2811 0.8961 -1.0114 C 0 0 0 0 0 0 1.4894 1.3879 0.1348 C 0 0 0 0 0 0 2.3478 1.4884 1.4183 C 0 0 0 0 0 0 3.3942 2.6184 1.3429 C 0 0 0 0 0 0 2.7297 3.9716 1.0374 C 0 0 0 0 0 0 1.8720 3.9010 -0.2374 C 0 0 0 0 0 0 0.8381 2.7603 -0.1517 C 0 0 0 0 0 0 0.4456 0.4773 0.3958 O 0 0 0 0 0 0 5.8146 0.9476 -5.5471 H 0 0 0 0 0 0 4.5904 1.8357 -3.5862 H 0 0 0 0 0 0 2.8537 -2.0520 -2.8954 H 0 0 0 0 0 0 4.0741 -2.9525 -4.8527 H 0 0 0 0 0 0 7.7988 -1.8932 -8.9223 H 0 0 0 0 0 0 7.4254 -3.5545 -8.4505 H 0 0 0 0 0 0 5.6919 -4.7499 -9.7354 H 0 0 0 0 0 0 4.5721 -3.8783 -8.7100 H 0 0 0 0 0 0 3.3489 -3.0080 -10.7040 H 0 0 0 0 0 0 3.4567 -4.7568 -10.7798 H 0 0 0 0 0 0 4.8350 -1.6993 -12.1451 H 0 0 0 0 0 0 5.9463 -2.5655 -13.1889 H 0 0 0 0 0 0 7.1389 -1.6043 -11.1915 H 0 0 0 0 0 0 7.2787 -3.3502 -11.2634 H 0 0 0 0 0 0 1.7051 1.6810 2.2787 H 0 0 0 0 0 0 2.8471 0.5390 1.6214 H 0 0 0 0 0 0 4.1372 2.3918 0.5773 H 0 0 0 0 0 0 3.9396 2.6798 2.2853 H 0 0 0 0 0 0 3.4906 4.7464 0.9331 H 0 0 0 0 0 0 2.1046 4.2695 1.8807 H 0 0 0 0 0 0 2.5148 3.7588 -1.1068 H 0 0 0 0 0 0 1.3596 4.8513 -0.3910 H 0 0 0 0 0 0 0.2551 2.7186 -1.0733 H 0 0 0 0 0 0 0.1253 2.9996 0.6389 H 0 0 0 0 0 0 0.3355 0.4007 1.3309 H 0 0 0 0 0 0 5.9692 -2.6441 -9.7526 N 0 3 0 0 0 0 5.3834 -1.8287 -9.6260 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 3 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03634270 > 38.3283 > 0.000136874 > 1 > ZINC03634270-1457 $$$$ ZINC03634351 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 6.0201 -5.5947 0.2510 C 0 0 0 0 0 0 4.8007 -4.6930 0.1798 C 0 0 0 0 0 0 4.7389 -3.5429 0.9916 C 0 0 0 0 0 0 3.6139 -2.6977 0.9437 C 0 0 0 0 0 0 2.5263 -2.9803 0.0876 C 0 0 0 0 0 0 2.5994 -4.1380 -0.7194 C 0 0 0 0 0 0 3.7211 -4.9935 -0.6823 C 0 0 0 0 0 0 3.7452 -6.2276 -1.5666 C 0 0 0 0 0 0 1.3522 -2.0836 0.0284 C 0 0 0 0 0 0 1.4708 -0.6899 0.1546 C 0 0 0 0 0 0 0.3167 0.1188 0.0786 C 0 0 0 0 0 0 -0.9425 -0.5136 -0.1157 C 0 0 0 0 0 0 -2.1678 0.2002 -0.1886 C 0 0 0 0 0 0 -3.3859 -0.4784 -0.3764 C 0 0 0 0 0 0 -3.3984 -1.8776 -0.4912 C 0 0 0 0 0 0 -2.1885 -2.5890 -0.4151 C 0 0 0 0 0 0 -0.9585 -1.9309 -0.2279 C 0 0 0 0 0 0 0.1599 -2.6748 -0.1565 N 0 0 0 0 0 0 0.4856 1.6063 0.1846 C 0 0 0 0 0 0 -0.0756 2.4009 -0.5679 O 0 0 0 0 0 0 1.3053 2.0061 1.1658 N 0 0 0 0 0 0 1.5647 3.3999 1.5101 C 0 0 0 0 0 0 2.4240 4.1097 0.4416 C 0 0 0 0 0 0 2.5500 5.6254 0.6827 C 0 0 0 0 0 0 2.8889 7.8072 -0.4152 C 0 0 0 0 0 0 4.5661 6.0379 -0.7136 C 0 0 0 0 0 0 5.7343 -6.5973 0.5701 H 0 0 0 0 0 0 6.5010 -5.6657 -0.7248 H 0 0 0 0 0 0 6.7567 -5.2165 0.9601 H 0 0 0 0 0 0 5.5526 -3.3074 1.6622 H 0 0 0 0 0 0 3.5815 -1.8321 1.5866 H 0 0 0 0 0 0 1.7714 -4.3667 -1.3754 H 0 0 0 0 0 0 3.8264 -7.1300 -0.9604 H 0 0 0 0 0 0 2.8360 -6.3086 -2.1631 H 0 0 0 0 0 0 4.5921 -6.1917 -2.2519 H 0 0 0 0 0 0 2.4526 -0.2538 0.2583 H 0 0 0 0 0 0 -2.2052 1.2753 -0.1066 H 0 0 0 0 0 0 -4.3141 0.0750 -0.4346 H 0 0 0 0 0 0 -4.3310 -2.4051 -0.6361 H 0 0 0 0 0 0 -2.1906 -3.6650 -0.4993 H 0 0 0 0 0 0 1.6711 1.2710 1.7550 H 0 0 0 0 0 0 0.6055 3.9085 1.6314 H 0 0 0 0 0 0 2.0582 3.4342 2.4824 H 0 0 0 0 0 0 3.4071 3.6385 0.4122 H 0 0 0 0 0 0 1.9798 3.9522 -0.5423 H 0 0 0 0 0 0 1.5493 6.0212 0.8686 H 0 0 0 0 0 0 3.1310 5.8245 1.5855 H 0 0 0 0 0 0 3.3832 8.2524 0.4503 H 0 0 0 0 0 0 3.2615 8.3084 -1.3104 H 0 0 0 0 0 0 1.8220 8.0262 -0.3444 H 0 0 0 0 0 0 4.7246 4.9764 -0.9068 H 0 0 0 0 0 0 4.9445 6.5767 -1.5841 H 0 0 0 0 0 0 5.1764 6.3209 0.1459 H 0 0 0 0 0 0 3.1322 6.3453 -0.4827 N 0 3 0 0 0 0 2.6285 6.0201 -1.2992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 54 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 54 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03634351 > -5.80027 > 5.55847e-05 > 1 > ZINC03634351-1458 $$$$ ZINC03634741 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.6239 3.5716 0.2001 C 0 0 0 0 0 0 -1.5075 2.0609 0.0373 C 0 0 0 0 0 0 -2.5285 1.3967 -0.1305 O 0 0 0 0 0 0 -0.1456 1.4509 0.0894 C 0 0 0 0 0 0 1.0212 2.2271 0.2906 C 0 0 0 0 0 0 2.2869 1.6095 0.3335 C 0 0 0 0 0 0 2.3812 0.2180 0.1758 C 0 0 0 0 0 0 1.2287 -0.5961 -0.0299 C 0 0 0 0 0 0 -0.0257 0.0501 -0.0683 C 0 0 0 0 0 0 1.6704 -1.9562 -0.1557 C 0 0 0 0 0 0 3.0307 -1.9537 -0.0155 C 0 0 0 0 0 0 3.4596 -0.6484 0.1706 N 0 0 0 0 0 0 4.4214 -0.3538 0.2753 H 0 0 0 0 0 0 3.9058 -3.1692 -0.1014 C 0 0 1 0 0 0 4.3868 -3.1670 -1.0813 H 0 0 0 0 0 0 1.8300 -4.3364 -0.8699 C 0 0 0 0 0 0 0.8893 -3.2125 -0.3835 C 0 0 0 0 0 0 4.9988 -3.2141 0.9851 C 0 0 0 0 0 0 5.7972 -4.5053 0.9345 C 0 0 0 0 0 0 5.6665 -5.4597 1.9628 C 0 0 0 0 0 0 6.3649 -6.6781 1.8862 C 0 0 0 0 0 0 7.2065 -6.9592 0.7822 C 0 0 0 0 0 0 7.3577 -5.9941 -0.2394 C 0 0 0 0 0 0 6.6534 -4.7683 -0.1550 C 0 0 0 0 0 0 8.1839 -6.3187 -1.2929 O 0 0 0 0 0 0 8.6625 -5.2745 -2.1275 C 0 0 0 0 0 0 7.9035 -8.1390 0.6351 O 0 0 0 0 0 0 7.9106 -9.0658 1.7111 C 0 0 0 0 0 0 -1.0708 4.0831 -0.5868 H 0 0 0 0 0 0 -2.6689 3.8748 0.1365 H 0 0 0 0 0 0 -1.2362 3.8810 1.1701 H 0 0 0 0 0 0 0.9627 3.2999 0.4139 H 0 0 0 0 0 0 3.1706 2.2118 0.4869 H 0 0 0 0 0 0 -0.9185 -0.5398 -0.2231 H 0 0 0 0 0 0 1.3131 -5.2971 -0.8463 H 0 0 0 0 0 0 2.1171 -4.1603 -1.9087 H 0 0 0 0 0 0 0.3890 -3.5082 0.5403 H 0 0 0 0 0 0 0.0963 -3.0447 -1.1149 H 0 0 0 0 0 0 5.6871 -2.3759 0.8636 H 0 0 0 0 0 0 4.5555 -3.0948 1.9756 H 0 0 0 0 0 0 5.0405 -5.2729 2.8247 H 0 0 0 0 0 0 6.2424 -7.3881 2.6906 H 0 0 0 0 0 0 6.7631 -4.0258 -0.9309 H 0 0 0 0 0 0 9.4350 -5.6699 -2.7873 H 0 0 0 0 0 0 7.8683 -4.8724 -2.7572 H 0 0 0 0 0 0 9.1091 -4.4670 -1.5455 H 0 0 0 0 0 0 6.9149 -9.4703 1.8961 H 0 0 0 0 0 0 8.5628 -9.9022 1.4592 H 0 0 0 0 0 0 8.2951 -8.6138 2.6265 H 0 0 0 0 0 0 3.0588 -4.3921 -0.0336 N 0 3 0 0 0 0 2.7709 -4.5065 0.9265 H 0 0 0 0 0 0 3.6300 -5.1856 -0.2928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 50 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 50 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03634741 > 14_R_50_11_18_15 > 35.9097 > 6.81351e-05 > 1 > 14_R_50_11_18_15 > 14_R_50_11_18_15 > ZINC03634741-1459 $$$$ ZINC03635083 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.5354 8.8714 -3.9968 C 0 0 0 0 0 0 4.7301 8.1788 -3.3307 C 0 0 0 0 0 0 4.5537 6.6481 -3.2571 C 0 0 0 0 0 0 5.7064 5.8723 -2.5542 C 0 0 1 0 0 0 5.6996 6.1040 -1.0314 C 0 0 0 0 0 0 4.5926 5.1856 -0.5130 C 0 0 0 0 0 0 5.4318 4.3520 -2.5931 C 0 0 0 0 0 0 3.2266 3.5137 -1.7805 C 0 0 0 0 0 0 2.4662 2.9417 -0.5705 C 0 0 0 0 0 0 1.1060 2.4177 -0.9787 C 0 0 0 0 0 0 0.9484 1.0645 -1.3486 C 0 0 0 0 0 0 -0.3151 0.5827 -1.7413 C 0 0 0 0 0 0 -1.4243 1.4492 -1.7655 C 0 0 0 0 0 0 -1.2711 2.7986 -1.3946 C 0 0 0 0 0 0 -0.0089 3.2833 -1.0013 C 0 0 0 0 0 0 7.0334 6.2167 -3.2412 C 0 0 0 0 0 0 7.3503 5.6593 -4.5021 C 0 0 0 0 0 0 8.5503 6.0012 -5.1531 C 0 0 0 0 0 0 9.4381 6.9188 -4.5629 C 0 0 0 0 0 0 9.1326 7.5071 -3.3207 C 0 0 0 0 0 0 7.9377 7.1367 -2.6594 C 0 0 0 0 0 0 10.0246 8.4117 -2.7902 O 0 0 0 0 0 0 9.6216 9.6149 -2.3173 C 0 0 0 0 0 0 8.4643 10.0328 -2.2658 O 0 0 0 0 0 0 10.7848 10.4573 -1.8188 C 0 0 0 0 0 0 3.3900 8.5199 -5.0190 H 0 0 0 0 0 0 2.6107 8.6985 -3.4456 H 0 0 0 0 0 0 3.6920 9.9502 -4.0432 H 0 0 0 0 0 0 4.8681 8.6020 -2.3359 H 0 0 0 0 0 0 5.6308 8.4320 -3.8926 H 0 0 0 0 0 0 4.4568 6.2834 -4.2814 H 0 0 0 0 0 0 3.5955 6.4356 -2.7851 H 0 0 0 0 0 0 6.6473 5.7765 -0.5989 H 0 0 0 0 0 0 5.5598 7.1452 -0.7383 H 0 0 0 0 0 0 3.6386 5.7158 -0.5466 H 0 0 0 0 0 0 4.7601 4.8871 0.5232 H 0 0 0 0 0 0 6.3703 3.8093 -2.4608 H 0 0 0 0 0 0 5.0155 4.0222 -3.5470 H 0 0 0 0 0 0 3.3266 2.7239 -2.5277 H 0 0 0 0 0 0 2.6426 4.3071 -2.2507 H 0 0 0 0 0 0 2.3223 3.6986 0.2021 H 0 0 0 0 0 0 3.0298 2.1309 -0.1059 H 0 0 0 0 0 0 1.7858 0.3816 -1.3316 H 0 0 0 0 0 0 -0.4386 -0.4544 -2.0208 H 0 0 0 0 0 0 -2.3948 1.0772 -2.0635 H 0 0 0 0 0 0 -2.1270 3.4590 -1.4086 H 0 0 0 0 0 0 0.0864 4.3210 -0.7151 H 0 0 0 0 0 0 6.6752 4.9781 -4.9989 H 0 0 0 0 0 0 8.7872 5.5732 -6.1172 H 0 0 0 0 0 0 10.3523 7.1865 -5.0739 H 0 0 0 0 0 0 7.7129 7.6027 -1.7119 H 0 0 0 0 0 0 11.3204 9.9340 -1.0274 H 0 0 0 0 0 0 11.4780 10.6621 -2.6343 H 0 0 0 0 0 0 10.4233 11.4072 -1.4251 H 0 0 0 0 0 0 4.5790 4.0150 -1.4243 N 0 3 2 0 0 0 5.0554 3.2590 -0.9508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 55 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 55 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03635083 > 4_S_7_16_5_3 > 55_R_7_6_8_56 > 60.836 > 0.000123549 > 1 > 4_S_7_16_5_3 > 55_R_7_6_8_56 > 4_S_7_16_5_3 > 55_R_7_6_8_56 > ZINC03635083-1460 $$$$ ZINC03635111 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.7117 1.7746 4.3517 C 0 0 0 0 0 0 -0.9970 1.0368 3.2044 C 0 0 0 0 0 0 -0.0070 0.0223 3.7922 C 0 0 0 0 0 0 -0.2285 2.0297 2.3126 C 0 0 0 0 0 0 -1.9154 0.2253 2.4564 O 0 0 0 0 0 0 -2.9307 0.8364 1.7174 C 0 0 1 0 0 0 -2.9646 1.9227 1.8166 H 0 0 0 0 0 0 -2.8470 0.3492 0.2488 C 0 0 0 0 0 0 -1.6125 0.8333 -0.4809 C 0 0 0 0 0 0 -0.4987 -0.0210 -0.6326 C 0 0 0 0 0 0 0.6501 0.4299 -1.3103 C 0 0 0 0 0 0 0.6894 1.7327 -1.8417 C 0 0 0 0 0 0 -0.4217 2.5849 -1.6988 C 0 0 0 0 0 0 -1.5725 2.1369 -1.0222 C 0 0 0 0 0 0 -5.4934 0.9996 1.9095 C 0 0 0 0 0 0 -6.8143 0.2540 2.1975 C 0 0 0 0 0 0 -6.8432 -0.3823 3.5227 N 0 0 0 0 0 0 -5.6309 -1.1394 3.8645 C 0 0 0 0 0 0 -4.3279 -0.3743 3.5533 C 0 0 0 0 0 0 -7.9990 -0.5162 4.2328 C 0 0 0 0 0 0 -8.3157 -1.7243 4.9021 C 0 0 0 0 0 0 -9.5223 -1.8376 5.6282 C 0 0 0 0 0 0 -10.1183 0.3875 5.0708 C 0 0 0 0 0 0 -8.9264 0.5497 4.3293 C 0 0 0 0 0 0 -2.1745 1.0803 5.0518 H 0 0 0 0 0 0 -0.9947 2.3606 4.9299 H 0 0 0 0 0 0 -2.4702 2.4723 3.9995 H 0 0 0 0 0 0 0.5098 -0.5276 3.0040 H 0 0 0 0 0 0 0.7572 0.5137 4.3966 H 0 0 0 0 0 0 -0.5055 -0.7101 4.4273 H 0 0 0 0 0 0 -0.8706 2.7723 1.8413 H 0 0 0 0 0 0 0.5121 2.5815 2.8935 H 0 0 0 0 0 0 0.3207 1.5172 1.5231 H 0 0 0 0 0 0 -3.7112 0.6963 -0.3179 H 0 0 0 0 0 0 -2.8600 -0.7421 0.2228 H 0 0 0 0 0 0 -0.5074 -1.0226 -0.2269 H 0 0 0 0 0 0 1.5046 -0.2226 -1.4252 H 0 0 0 0 0 0 1.5718 2.0766 -2.3639 H 0 0 0 0 0 0 -0.3875 3.5821 -2.1155 H 0 0 0 0 0 0 -2.4153 2.8059 -0.9305 H 0 0 0 0 0 0 -5.4231 1.8890 2.5388 H 0 0 0 0 0 0 -5.4994 1.3554 0.8787 H 0 0 0 0 0 0 -6.9640 -0.5252 1.4471 H 0 0 0 0 0 0 -7.6469 0.9451 2.0617 H 0 0 0 0 0 0 -5.6430 -2.0878 3.3233 H 0 0 0 0 0 0 -5.6303 -1.3929 4.9269 H 0 0 0 0 0 0 -3.4832 -1.0416 3.7332 H 0 0 0 0 0 0 -4.2238 0.4637 4.2424 H 0 0 0 0 0 0 -7.6614 -2.5841 4.8582 H 0 0 0 0 0 0 -9.8274 -2.7342 6.1560 H 0 0 0 0 0 0 -10.8659 1.1637 5.1896 H 0 0 0 0 0 0 -8.7374 1.5072 3.8649 H 0 0 0 0 0 0 -4.3129 0.1346 2.1582 N 0 3 0 0 0 0 -4.4219 -0.6902 1.5866 H 0 0 0 0 0 0 -10.3729 -0.7885 5.6870 N 0 3 0 0 0 0 -11.2447 -0.8888 6.2204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 53 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 53 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 55 2 0 0 0 24 52 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03635111 > 6_S_5_53_8_7 > 115.716 > 8.58822e-05 > 1 > 6_S_5_53_8_7 > 6_S_5_53_8_7 > ZINC03635111-1461 $$$$ ZINC03635116 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.7335 1.7346 4.3540 C 0 0 0 0 0 0 -1.0133 1.0053 3.2047 C 0 0 0 0 0 0 -0.0305 -0.0177 3.7899 C 0 0 0 0 0 0 -0.2346 2.0057 2.3304 C 0 0 0 0 0 0 -1.9301 0.2031 2.4435 O 0 0 0 0 0 0 -2.9317 0.8216 1.6937 C 0 0 1 0 0 0 -2.9708 1.9065 1.8095 H 0 0 0 0 0 0 -2.8206 0.3568 0.2190 C 0 0 0 0 0 0 -1.5800 0.8601 -0.4861 C 0 0 0 0 0 0 -0.4626 0.0118 -0.6456 C 0 0 0 0 0 0 0.6916 0.4803 -1.3018 C 0 0 0 0 0 0 0.7329 1.7944 -1.8041 C 0 0 0 0 0 0 -0.3819 2.6406 -1.6541 C 0 0 0 0 0 0 -1.5383 2.1752 -0.9990 C 0 0 0 0 0 0 -5.4994 0.9664 1.8494 C 0 0 0 0 0 0 -6.8318 0.2485 2.1669 C 0 0 0 0 0 0 -6.8594 -0.3629 3.5018 N 0 0 0 0 0 0 -5.6637 -1.1537 3.8197 C 0 0 0 0 0 0 -4.3444 -0.4217 3.4928 C 0 0 0 0 0 0 -8.0042 -0.4534 4.2364 C 0 0 0 0 0 0 -8.9909 0.5632 4.2661 C 0 0 0 0 0 0 -10.1536 0.3955 5.0506 C 0 0 0 0 0 0 -10.3174 -0.7877 5.7937 C 0 0 0 0 0 0 -9.3179 -1.7742 5.7387 C 0 0 0 0 0 0 -2.1992 1.0362 5.0480 H 0 0 0 0 0 0 -1.0180 2.3150 4.9400 H 0 0 0 0 0 0 -2.4882 2.4373 4.0038 H 0 0 0 0 0 0 0.4909 -0.5616 3.0006 H 0 0 0 0 0 0 0.7311 0.4660 4.4040 H 0 0 0 0 0 0 -0.5344 -0.7547 4.4154 H 0 0 0 0 0 0 -0.8703 2.7537 1.8593 H 0 0 0 0 0 0 0.5002 2.5512 2.9246 H 0 0 0 0 0 0 0.3242 1.5006 1.5430 H 0 0 0 0 0 0 -3.6776 0.7066 -0.3569 H 0 0 0 0 0 0 -2.8242 -0.7341 0.1756 H 0 0 0 0 0 0 -0.4716 -0.9989 -0.2634 H 0 0 0 0 0 0 1.5491 -0.1674 -1.4231 H 0 0 0 0 0 0 1.6194 2.1516 -2.3101 H 0 0 0 0 0 0 -0.3457 3.6464 -2.0493 H 0 0 0 0 0 0 -2.3833 2.8408 -0.9029 H 0 0 0 0 0 0 -5.4130 1.8676 2.4601 H 0 0 0 0 0 0 -5.5119 1.3042 0.8123 H 0 0 0 0 0 0 -7.0075 -0.5425 1.4350 H 0 0 0 0 0 0 -7.6532 0.9520 2.0314 H 0 0 0 0 0 0 -5.7157 -2.0991 3.2765 H 0 0 0 0 0 0 -5.6544 -1.4105 4.8810 H 0 0 0 0 0 0 -3.5141 -1.1099 3.6631 H 0 0 0 0 0 0 -4.2132 0.4087 4.1866 H 0 0 0 0 0 0 -8.8869 1.4909 3.7225 H 0 0 0 0 0 0 -10.9135 1.1657 5.0874 H 0 0 0 0 0 0 -11.2038 -0.9374 6.4017 H 0 0 0 0 0 0 -9.3771 -2.7131 6.2808 H 0 0 0 0 0 0 -4.3168 0.1004 2.1000 N 0 3 0 0 0 0 -4.3934 -0.7150 1.5069 H 0 0 0 0 0 0 -8.2170 -1.5699 4.9750 N 0 3 0 0 0 0 -7.5366 -2.3321 4.9661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 53 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 55 2 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03635116 > 6_S_5_53_8_7 > 106.769 > 0.000106892 > 1 > 6_S_5_53_8_7 > 6_S_5_53_8_7 > ZINC03635116-1462 $$$$ ZINC03635126 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.6525 6.9890 0.3715 C 0 0 0 0 0 0 2.1610 6.6578 0.4115 C 0 0 0 0 0 0 1.8934 5.6823 -0.5915 O 0 0 0 0 0 0 0.5513 5.3592 -0.7478 C 0 0 1 0 0 0 -0.0359 5.5398 0.1570 H 0 0 0 0 0 0 -0.0348 6.0553 -2.0067 C 0 0 0 0 0 0 -0.1988 7.5497 -1.8222 C 0 0 0 0 0 0 -1.3308 8.0616 -1.1511 C 0 0 0 0 0 0 -1.4761 9.4505 -0.9704 C 0 0 0 0 0 0 -0.4940 10.3323 -1.4597 C 0 0 0 0 0 0 0.6335 9.8261 -2.1331 C 0 0 0 0 0 0 0.7811 8.4381 -2.3166 C 0 0 0 0 0 0 -0.7594 3.1277 -1.0672 C 0 0 0 0 0 0 -0.6143 1.5907 -1.1365 C 0 0 0 0 0 0 0.2510 1.1389 -2.2372 N 0 0 0 0 0 0 1.5241 1.8672 -2.3617 C 0 0 0 0 0 0 1.3482 3.3978 -2.3045 C 0 0 0 0 0 0 0.0326 -0.0356 -2.8932 C 0 0 0 0 0 0 -0.5790 -1.1374 -2.2459 C 0 0 0 0 0 0 -0.7876 -2.3455 -2.9483 C 0 0 0 0 0 0 0.1763 -1.4247 -4.9081 C 0 0 0 0 0 0 0.4096 -0.1970 -4.2486 C 0 0 0 0 0 0 3.9051 7.7328 1.1284 H 0 0 0 0 0 0 4.2640 6.1062 0.5584 H 0 0 0 0 0 0 3.9381 7.3988 -0.5979 H 0 0 0 0 0 0 1.5809 7.5670 0.2511 H 0 0 0 0 0 0 1.8923 6.2715 1.3959 H 0 0 0 0 0 0 0.6135 5.8988 -2.8683 H 0 0 0 0 0 0 -1.0155 5.6475 -2.2487 H 0 0 0 0 0 0 -2.1000 7.4050 -0.7721 H 0 0 0 0 0 0 -2.3429 9.8465 -0.4595 H 0 0 0 0 0 0 -0.6075 11.3990 -1.3225 H 0 0 0 0 0 0 1.3840 10.5074 -2.5098 H 0 0 0 0 0 0 1.6563 8.0688 -2.8320 H 0 0 0 0 0 0 -1.3711 3.4692 -1.9031 H 0 0 0 0 0 0 -1.2894 3.4080 -0.1551 H 0 0 0 0 0 0 -1.6116 1.1563 -1.2357 H 0 0 0 0 0 0 -0.2084 1.2128 -0.1957 H 0 0 0 0 0 0 2.1800 1.5451 -1.5499 H 0 0 0 0 0 0 2.0556 1.6060 -3.2775 H 0 0 0 0 0 0 0.8435 3.7297 -3.2124 H 0 0 0 0 0 0 2.3277 3.8797 -2.2911 H 0 0 0 0 0 0 -0.8766 -1.0897 -1.2075 H 0 0 0 0 0 0 -1.2415 -3.2277 -2.5109 H 0 0 0 0 0 0 0.4357 -1.6125 -5.9439 H 0 0 0 0 0 0 0.8590 0.6100 -4.8102 H 0 0 0 0 0 0 0.5669 3.7884 -1.1038 N 0 3 0 0 0 0 1.0776 3.3580 -0.3463 H 0 0 0 0 0 0 -0.4069 -2.4461 -4.2416 N 0 3 0 0 0 0 -0.5668 -3.3317 -4.7364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 47 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 47 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 49 2 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03635126 > 4_S_3_47_6_5 > 122.124 > 7.14688e-05 > 1 > 4_S_3_47_6_5 > 4_S_3_47_6_5 > ZINC03635126-1463 $$$$ ZINC03636045 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.4506 0.9929 6.5243 C 0 0 0 0 0 0 2.6451 1.2944 5.8178 O 0 0 0 0 0 0 2.5721 2.1813 4.7665 C 0 0 0 0 0 0 3.7785 2.4858 4.1062 C 0 0 0 0 0 0 3.8015 3.3788 3.0181 C 0 0 0 0 0 0 2.6082 3.9824 2.5732 C 0 0 0 0 0 0 1.3960 3.6875 3.2303 C 0 0 0 0 0 0 1.3753 2.7926 4.3176 C 0 0 0 0 0 0 2.6342 4.9351 1.3897 C 0 0 0 0 0 0 2.5315 4.2091 0.0282 C 0 0 1 0 0 0 3.3883 3.5383 -0.0333 H 0 0 0 0 0 0 1.2800 3.3407 -0.0938 C 0 0 0 0 0 0 1.4048 1.9360 -0.1641 C 0 0 0 0 0 0 0.2585 1.1260 -0.2762 C 0 0 0 0 0 0 -1.0198 1.7142 -0.3170 C 0 0 0 0 0 0 -1.1526 3.1134 -0.2400 C 0 0 0 0 0 0 -0.0076 3.9249 -0.1266 C 0 0 0 0 0 0 2.6711 5.1620 -1.1695 C 0 0 0 0 0 0 2.8626 6.3711 -1.0439 O 0 0 0 0 0 0 2.5803 4.5273 -2.3512 O 0 0 0 0 0 0 2.5535 5.2749 -3.5532 C 0 0 1 0 0 0 2.1030 6.2545 -3.3793 H 0 0 0 0 0 0 3.9931 5.4488 -4.1239 C 0 0 0 0 0 0 3.7985 3.3951 -5.4341 C 0 0 0 0 0 0 2.3530 3.1622 -4.9181 C 0 0 0 0 0 0 1.6854 4.5206 -4.5909 C 0 0 0 0 0 0 1.6777 5.3581 -5.8907 C 0 0 0 0 0 0 3.1305 5.5334 -6.4135 C 0 0 0 0 0 0 1.0173 1.8868 6.9750 H 0 0 0 0 0 0 0.7123 0.5201 5.8753 H 0 0 0 0 0 0 1.6758 0.2944 7.3300 H 0 0 0 0 0 0 4.6960 2.0268 4.4442 H 0 0 0 0 0 0 4.7413 3.5955 2.5323 H 0 0 0 0 0 0 0.4714 4.1362 2.8972 H 0 0 0 0 0 0 0.4262 2.5894 4.7891 H 0 0 0 0 0 0 3.5524 5.5226 1.4374 H 0 0 0 0 0 0 1.8177 5.6506 1.4973 H 0 0 0 0 0 0 2.3780 1.4689 -0.1144 H 0 0 0 0 0 0 0.3580 0.0506 -0.3170 H 0 0 0 0 0 0 -1.8994 1.0905 -0.3927 H 0 0 0 0 0 0 -2.1357 3.5622 -0.2562 H 0 0 0 0 0 0 -0.1264 4.9967 -0.0538 H 0 0 0 0 0 0 4.2487 6.5092 -4.1586 H 0 0 0 0 0 0 4.7325 4.9827 -3.4701 H 0 0 0 0 0 0 3.9253 2.9497 -6.4229 H 0 0 0 0 0 0 4.5193 2.8983 -4.7815 H 0 0 0 0 0 0 2.3652 2.5193 -4.0356 H 0 0 0 0 0 0 1.7665 2.6251 -5.6655 H 0 0 0 0 0 0 0.6708 4.3767 -4.2143 H 0 0 0 0 0 0 1.2218 6.3332 -5.7084 H 0 0 0 0 0 0 1.0583 4.8756 -6.6490 H 0 0 0 0 0 0 3.3802 6.5930 -6.4992 H 0 0 0 0 0 0 3.2255 5.1164 -7.4183 H 0 0 0 0 0 0 4.0884 4.8572 -5.4912 N 0 3 0 0 0 0 5.0295 4.9887 -5.8408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03636045 > 10_S_18_12_9_11 > 21_R_20_23_26_22 > 76.0506 > 5.36096e-05 > 1 > 10_S_18_12_9_11 > 21_R_20_23_26_22 > 10_S_18_12_9_11 > 21_R_20_23_26_22 > ZINC03636045-1464 $$$$ ZINC03636053 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.5417 -5.2586 1.2324 C 0 0 0 0 0 0 -5.9052 -4.8583 0.0278 O 0 0 0 0 0 0 -4.6678 -4.2597 0.1135 C 0 0 0 0 0 0 -4.0431 -3.9135 -1.1005 C 0 0 0 0 0 0 -2.7781 -3.2961 -1.1120 C 0 0 0 0 0 0 -2.1181 -3.0125 0.1005 C 0 0 0 0 0 0 -2.7335 -3.3580 1.3213 C 0 0 0 0 0 0 -3.9992 -3.9759 1.3302 C 0 0 0 0 0 0 -0.7578 -2.3357 0.0829 C 0 0 0 0 0 0 -0.8421 -0.8219 -0.2209 C 0 0 1 0 0 0 -1.2588 -0.7222 -1.2236 H 0 0 0 0 0 0 -1.7581 -0.0483 0.7286 C 0 0 0 0 0 0 -1.5684 -0.1088 2.1292 C 0 0 0 0 0 0 -2.4044 0.6245 2.9930 C 0 0 0 0 0 0 -3.4327 1.4271 2.4635 C 0 0 0 0 0 0 -3.6267 1.4921 1.0705 C 0 0 0 0 0 0 -2.7937 0.7562 0.2060 C 0 0 0 0 0 0 0.5293 -0.1426 -0.2530 C 0 0 0 0 0 0 1.4897 -0.5548 0.3984 O 0 0 0 0 0 0 0.4978 1.0200 -0.9306 O 0 0 0 0 0 0 1.5548 1.9578 -0.8052 C 0 0 0 0 0 0 1.0436 3.1685 0.0062 C 0 0 1 0 0 0 0.1891 3.5561 -0.5531 H 0 0 0 0 0 0 0.5419 2.8016 1.4377 C 0 0 0 0 0 0 2.5168 3.6975 2.5402 C 0 0 0 0 0 0 3.1644 3.9408 1.1497 C 0 0 0 0 0 0 2.0733 4.3223 0.1196 C 0 0 0 0 0 0 1.3233 5.5515 0.6846 C 0 0 0 0 0 0 0.6376 5.1759 2.0270 C 0 0 0 0 0 0 -6.7483 -4.4034 1.8771 H 0 0 0 0 0 0 -7.4955 -5.7302 0.9955 H 0 0 0 0 0 0 -5.9407 -5.9872 1.7781 H 0 0 0 0 0 0 -4.5440 -4.1287 -2.0332 H 0 0 0 0 0 0 -2.3215 -3.0442 -2.0579 H 0 0 0 0 0 0 -2.2429 -3.1467 2.2599 H 0 0 0 0 0 0 -4.4379 -4.2221 2.2847 H 0 0 0 0 0 0 -0.1342 -2.8296 -0.6638 H 0 0 0 0 0 0 -0.2642 -2.5091 1.0399 H 0 0 0 0 0 0 -0.7909 -0.7331 2.5471 H 0 0 0 0 0 0 -2.2745 0.5515 4.0636 H 0 0 0 0 0 0 -4.0914 1.9720 3.1253 H 0 0 0 0 0 0 -4.4309 2.0897 0.6641 H 0 0 0 0 0 0 -2.9634 0.8027 -0.8609 H 0 0 0 0 0 0 2.4455 1.5236 -0.3494 H 0 0 0 0 0 0 1.8450 2.2781 -1.8063 H 0 0 0 0 0 0 -0.5488 2.7538 1.4537 H 0 0 0 0 0 0 0.8912 1.8139 1.7413 H 0 0 0 0 0 0 2.8015 2.7159 2.9244 H 0 0 0 0 0 0 2.8842 4.4274 3.2643 H 0 0 0 0 0 0 3.7080 3.0524 0.8237 H 0 0 0 0 0 0 3.9131 4.7325 1.2192 H 0 0 0 0 0 0 2.5140 4.5548 -0.8521 H 0 0 0 0 0 0 2.0191 6.3798 0.8331 H 0 0 0 0 0 0 0.5814 5.9133 -0.0302 H 0 0 0 0 0 0 -0.4483 5.2311 1.9278 H 0 0 0 0 0 0 0.9115 5.8898 2.8061 H 0 0 0 0 0 0 1.0332 3.7964 2.4318 N 0 3 0 0 0 0 0.6213 3.5835 3.3314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03636053 > 10_S_18_12_9_11 > 22_R_21_24_27_23 > 79.0356 > 6.3655e-05 > 1 > 10_S_18_12_9_11 > 22_R_21_24_27_23 > 10_S_18_12_9_11 > 22_R_21_24_27_23 > ZINC03636053-1465 $$$$ ZINC03636062 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.8037 2.8859 -9.5240 C 0 0 0 0 0 0 6.9758 3.6714 -8.3535 O 0 0 0 0 0 0 6.5313 3.1585 -7.1550 C 0 0 0 0 0 0 6.7625 3.9375 -6.0046 C 0 0 0 0 0 0 6.3415 3.4958 -4.7360 C 0 0 0 0 0 0 5.6762 2.2607 -4.6019 C 0 0 0 0 0 0 5.4433 1.4714 -5.7468 C 0 0 0 0 0 0 5.8655 1.9156 -7.0151 C 0 0 0 0 0 0 5.2120 1.7945 -3.2320 C 0 0 0 0 0 0 3.9066 2.4839 -2.7711 C 0 0 1 0 0 0 4.1302 3.5481 -2.6979 H 0 0 0 0 0 0 2.7523 2.3451 -3.7661 C 0 0 0 0 0 0 2.2979 1.0713 -4.1779 C 0 0 0 0 0 0 1.2215 0.9573 -5.0783 C 0 0 0 0 0 0 0.5952 2.1148 -5.5779 C 0 0 0 0 0 0 1.0487 3.3867 -5.1796 C 0 0 0 0 0 0 2.1237 3.5017 -4.2772 C 0 0 0 0 0 0 3.4695 2.0622 -1.3601 C 0 0 0 0 0 0 4.0799 1.2329 -0.6876 O 0 0 0 0 0 0 2.3387 2.6883 -0.9727 O 0 0 0 0 0 0 1.7508 2.4300 0.2928 C 0 0 1 0 0 0 2.5437 2.3200 1.0357 H 0 0 0 0 0 0 0.9604 3.7001 0.6708 C 0 0 0 0 0 0 -0.2897 3.9676 -0.1947 C 0 0 0 0 0 0 -1.4531 2.0154 0.8650 C 0 0 0 0 0 0 -0.2417 1.1611 1.3352 C 0 0 0 0 0 0 0.8936 1.1251 0.2879 C 0 0 0 0 0 0 0.2358 0.8052 -1.0688 C 0 0 0 0 0 0 -0.7397 1.9093 -1.5187 C 0 0 0 0 0 0 7.2255 3.4159 -10.3779 H 0 0 0 0 0 0 7.3212 1.9291 -9.4420 H 0 0 0 0 0 0 5.7480 2.7101 -9.7341 H 0 0 0 0 0 0 7.2730 4.8847 -6.1013 H 0 0 0 0 0 0 6.5352 4.1117 -3.8702 H 0 0 0 0 0 0 4.9328 0.5233 -5.6623 H 0 0 0 0 0 0 5.6650 1.2841 -7.8667 H 0 0 0 0 0 0 6.0100 1.9839 -2.5123 H 0 0 0 0 0 0 5.0827 0.7117 -3.2507 H 0 0 0 0 0 0 2.7782 0.1751 -3.8106 H 0 0 0 0 0 0 0.8889 -0.0190 -5.4021 H 0 0 0 0 0 0 -0.2157 2.0272 -6.2875 H 0 0 0 0 0 0 0.5866 4.2756 -5.5857 H 0 0 0 0 0 0 2.4756 4.4838 -3.9942 H 0 0 0 0 0 0 0.6802 3.6586 1.7235 H 0 0 0 0 0 0 1.6255 4.5633 0.6072 H 0 0 0 0 0 0 -0.8732 4.7577 0.2804 H 0 0 0 0 0 0 0.0116 4.3739 -1.1621 H 0 0 0 0 0 0 -1.7780 2.6904 1.6589 H 0 0 0 0 0 0 -2.2997 1.3536 0.6728 H 0 0 0 0 0 0 -0.5850 0.1430 1.5290 H 0 0 0 0 0 0 0.1376 1.5114 2.2967 H 0 0 0 0 0 0 1.5671 0.3002 0.5305 H 0 0 0 0 0 0 0.9832 0.6206 -1.8389 H 0 0 0 0 0 0 -0.3053 -0.1387 -0.9812 H 0 0 0 0 0 0 -1.6188 1.4418 -1.9652 H 0 0 0 0 0 0 -0.2904 2.5015 -2.3189 H 0 0 0 0 0 0 -1.1741 2.7810 -0.3872 N 0 3 0 0 0 0 -2.0577 3.1720 -0.6882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03636062 > 10_S_18_12_9_11 > 21_S_20_27_23_22 > 70.2443 > 0.000105266 > 1 > 10_S_18_12_9_11 > 21_S_20_27_23_22 > 10_S_18_12_9_11 > 21_S_20_27_23_22 > ZINC03636062-1466 $$$$ ZINC03636205 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 1.3963 -3.1507 -1.5456 C 0 0 0 0 0 0 1.3490 -2.0889 -2.6515 C 0 0 0 0 0 0 0.3288 -1.1362 -2.3865 O 0 0 0 0 0 0 0.5825 -0.0320 -1.6769 C 0 0 0 0 0 0 1.6720 0.2717 -1.1764 O 0 0 0 0 0 0 -0.6542 0.8528 -1.5321 C 0 0 0 0 0 0 -0.5095 2.0665 -0.5762 C 0 0 0 0 0 0 -0.7495 1.8365 0.9569 C 0 0 0 0 0 0 0.4837 1.1311 1.6108 C 0 0 0 0 0 0 1.8014 1.9586 1.6753 C 0 0 1 0 0 0 1.6780 2.8743 1.0973 H 0 0 0 0 0 0 2.1551 2.3640 3.1205 C 0 0 0 0 0 0 4.1089 2.0042 0.6954 C 0 0 0 0 0 0 -0.9454 3.1704 1.7135 C 0 0 0 0 0 0 -1.4436 3.1444 3.0396 C 0 0 0 0 0 0 -1.6099 4.3315 3.7771 C 0 0 0 0 0 0 -1.2781 5.5697 3.2006 C 0 0 0 0 0 0 -0.7837 5.6171 1.8853 C 0 0 0 0 0 0 -0.6178 4.4295 1.1469 C 0 0 0 0 0 0 -2.0388 0.9964 1.0998 C 0 0 0 0 0 0 -2.0377 -0.3555 1.5322 C 0 0 0 0 0 0 -3.2403 -1.0826 1.6259 C 0 0 0 0 0 0 -4.4630 -0.4761 1.2885 C 0 0 0 0 0 0 -4.4823 0.8609 0.8556 C 0 0 0 0 0 0 -3.2807 1.5874 0.7608 C 0 0 0 0 0 0 1.6381 -2.7123 -0.5780 H 0 0 0 0 0 0 0.4369 -3.6613 -1.4546 H 0 0 0 0 0 0 2.1511 -3.9054 -1.7682 H 0 0 0 0 0 0 1.1252 -2.5681 -3.6051 H 0 0 0 0 0 0 2.3203 -1.6056 -2.7683 H 0 0 0 0 0 0 -1.5091 0.2317 -1.2647 H 0 0 0 0 0 0 -0.8738 1.2284 -2.5319 H 0 0 0 0 0 0 0.4339 2.5750 -0.7695 H 0 0 0 0 0 0 -1.2740 2.7641 -0.9216 H 0 0 0 0 0 0 0.2118 0.8609 2.6329 H 0 0 0 0 0 0 0.6596 0.1725 1.1281 H 0 0 0 0 0 0 3.0288 3.0141 3.1670 H 0 0 0 0 0 0 1.3374 2.9230 3.5783 H 0 0 0 0 0 0 2.3466 1.4977 3.7553 H 0 0 0 0 0 0 3.8459 2.8370 0.0413 H 0 0 0 0 0 0 4.6044 2.4028 1.5812 H 0 0 0 0 0 0 4.8298 1.3810 0.1645 H 0 0 0 0 0 0 -1.7160 2.2058 3.5021 H 0 0 0 0 0 0 -2.0020 4.2934 4.7839 H 0 0 0 0 0 0 -1.4137 6.4829 3.7634 H 0 0 0 0 0 0 -0.5400 6.5717 1.4401 H 0 0 0 0 0 0 -0.2399 4.5236 0.1409 H 0 0 0 0 0 0 -1.1321 -0.8739 1.8011 H 0 0 0 0 0 0 -3.2288 -2.1110 1.9585 H 0 0 0 0 0 0 -5.3857 -1.0344 1.3627 H 0 0 0 0 0 0 -5.4209 1.3311 0.5979 H 0 0 0 0 0 0 -3.3215 2.6156 0.4295 H 0 0 0 0 0 0 2.9145 1.2055 1.0477 N 0 3 0 0 0 0 2.5497 0.8215 0.1722 H 0 0 0 0 0 0 3.1805 0.4293 1.6360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 53 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 53 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03636205 > 10_R_53_9_12_11 > 18.5305 > 8.01913e-05 > 1 > 10_R_53_9_12_11 > 10_R_53_9_12_11 > ZINC03636205-1467 $$$$ ZINC03637978 3D Structure written by MMmdl. 58 63 0 0 1 0 999 V2000 -3.0556 -4.1692 -4.2011 C 0 0 0 0 0 0 -2.8939 -2.7844 -3.9325 O 0 0 0 0 0 0 -2.6604 -2.3940 -2.6335 C 0 0 0 0 0 0 -2.4922 -3.2931 -1.5394 C 0 0 0 0 0 0 -2.2906 -2.8212 -0.2172 C 0 0 0 0 0 0 -2.2066 -1.4370 0.0369 C 0 0 0 0 0 0 -2.3369 -0.6087 -1.0868 C 0 0 0 0 0 0 -2.5987 -1.0070 -2.3844 C 0 0 0 0 0 0 -2.7986 0.0368 -3.2460 O 0 0 0 0 0 0 -3.0034 1.2060 -2.4303 C 0 0 2 0 0 0 -2.6095 2.0944 -2.9240 H 0 0 0 0 0 0 -2.2218 0.8868 -1.1163 C 0 0 2 0 0 0 -0.7202 1.2500 -1.2685 C 0 0 0 0 0 0 0.1127 0.8267 -0.0404 C 0 0 0 0 0 0 -1.9668 0.8237 1.3543 C 0 0 2 0 0 0 -2.3415 1.2209 2.2999 H 0 0 0 0 0 0 -2.1436 -0.7228 1.3853 C 0 0 0 0 0 0 -2.7462 1.5105 0.2027 C 0 0 2 0 0 0 -4.2795 1.4199 0.3187 C 0 0 0 0 0 0 -4.9785 2.0510 -0.8996 C 0 0 0 0 0 0 -4.5199 1.4112 -2.2109 C 0 0 0 0 0 0 -5.3447 1.1118 -3.0671 O 0 0 0 0 0 0 -2.4084 2.8908 0.3088 O 0 0 0 0 0 0 0.2810 1.0141 2.4491 C 0 0 0 0 0 0 1.4317 2.0252 2.6008 C 0 0 0 0 0 0 2.2106 1.7760 3.8749 C 0 0 0 0 0 0 1.8584 2.4491 5.0647 C 0 0 0 0 0 0 2.5751 2.2053 6.2520 C 0 0 0 0 0 0 3.6447 1.2901 6.2552 C 0 0 0 0 0 0 4.0003 0.6195 5.0696 C 0 0 0 0 0 0 3.2856 0.8612 3.8807 C 0 0 0 0 0 0 -2.1478 -4.7287 -3.9724 H 0 0 0 0 0 0 -3.8918 -4.5899 -3.6409 H 0 0 0 0 0 0 -3.2682 -4.3068 -5.2613 H 0 0 0 0 0 0 -2.5461 -4.3611 -1.6886 H 0 0 0 0 0 0 -2.2232 -3.5334 0.5937 H 0 0 0 0 0 0 -0.6113 2.3231 -1.4329 H 0 0 0 0 0 0 -0.3066 0.7825 -2.1647 H 0 0 0 0 0 0 0.2688 -0.2534 -0.0388 H 0 0 0 0 0 0 1.1053 1.2686 -0.1284 H 0 0 0 0 0 0 -3.0913 -0.9453 1.8785 H 0 0 0 0 0 0 -1.3848 -1.2003 2.0053 H 0 0 0 0 0 0 -4.5948 0.3771 0.3942 H 0 0 0 0 0 0 -4.6292 1.9001 1.2341 H 0 0 0 0 0 0 -6.0585 1.9215 -0.8154 H 0 0 0 0 0 0 -4.7995 3.1243 -0.9527 H 0 0 0 0 0 0 -3.0553 3.4164 -0.1507 H 0 0 0 0 0 0 -0.3473 1.0930 3.3382 H 0 0 0 0 0 0 0.6718 -0.0052 2.4433 H 0 0 0 0 0 0 2.1283 1.9708 1.7637 H 0 0 0 0 0 0 1.0488 3.0471 2.6169 H 0 0 0 0 0 0 1.0447 3.1600 5.0818 H 0 0 0 0 0 0 2.3100 2.7236 7.1632 H 0 0 0 0 0 0 4.1971 1.1071 7.1665 H 0 0 0 0 0 0 4.8270 -0.0774 5.0749 H 0 0 0 0 0 0 3.5781 0.3409 2.9798 H 0 0 0 0 0 0 -0.5385 1.2524 1.2318 N 0 3 1 0 0 0 -0.6683 2.2570 1.1452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 57 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03637978 > 10_R_9_21_12_11 > 12_S_18_10_7_13 > 15_R_57_18_17_16 > 18_S_23_15_12_19 > 57_S_15_14_24_58 > 79.7884 > 7.04831e-05 > 1 > 10_R_9_21_12_11 > 12_S_18_10_7_13 > 15_R_57_18_17_16 > 18_S_23_15_12_19 > 57_S_15_14_24_58 > 10_R_9_21_12_11 > 12_S_18_10_7_13 > 15_R_57_18_17_16 > 18_S_23_15_12_19 > 57_S_15_14_24_58 > ZINC03637978-1468 $$$$ ZINC03640601 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.8608 -0.0460 1.1096 C 0 0 0 0 0 0 -2.6851 0.2653 0.1759 C 0 0 0 0 0 0 -2.2011 1.7232 0.3102 C 0 0 0 0 0 0 -1.0256 2.1272 -0.6276 C 0 0 1 0 0 0 -1.4856 2.2497 -2.0926 C 0 0 0 0 0 0 -2.1773 3.6112 -2.1582 C 0 0 0 0 0 0 -0.6020 3.5887 -0.3573 C 0 0 0 0 0 0 -2.3511 5.3862 -0.4232 C 0 0 0 0 0 0 -1.5829 6.5110 0.3076 C 0 0 0 0 0 0 -2.5190 7.4451 1.0877 C 0 0 0 0 0 0 -3.7280 7.2221 1.0578 O 0 0 0 0 0 0 -1.9060 8.5724 1.8436 C 0 0 0 0 0 0 -0.5083 8.8062 1.8501 C 0 0 0 0 0 0 0.0308 9.8849 2.5789 C 0 0 0 0 0 0 -0.8167 10.7399 3.3071 C 0 0 0 0 0 0 -2.2056 10.5172 3.3071 C 0 0 0 0 0 0 -2.7466 9.4397 2.5794 C 0 0 0 0 0 0 0.1504 1.1684 -0.4066 C 0 0 0 0 0 0 0.9165 1.2478 0.7790 C 0 0 0 0 0 0 1.9924 0.3671 0.9932 C 0 0 0 0 0 0 2.3134 -0.6085 0.0319 C 0 0 0 0 0 0 1.5489 -0.7169 -1.1540 C 0 0 0 0 0 0 0.4744 0.1705 -1.3564 C 0 0 0 0 0 0 1.7792 -1.6432 -2.1459 O 0 0 0 0 0 0 2.8200 -2.5909 -1.9509 C 0 0 0 0 0 0 -4.7243 0.5839 0.8934 H 0 0 0 0 0 0 -4.1775 -1.0842 0.9998 H 0 0 0 0 0 0 -3.5892 0.1020 2.1555 H 0 0 0 0 0 0 -2.9878 0.0513 -0.8489 H 0 0 0 0 0 0 -1.8723 -0.4267 0.4026 H 0 0 0 0 0 0 -1.8924 1.8683 1.3471 H 0 0 0 0 0 0 -3.0561 2.3838 0.1717 H 0 0 0 0 0 0 -0.6198 2.2769 -2.7577 H 0 0 0 0 0 0 -2.1212 1.4310 -2.4318 H 0 0 0 0 0 0 -2.1562 4.0344 -3.1639 H 0 0 0 0 0 0 -3.2268 3.4988 -1.8779 H 0 0 0 0 0 0 -0.6150 3.8358 0.7054 H 0 0 0 0 0 0 0.4241 3.7404 -0.6991 H 0 0 0 0 0 0 -3.0589 5.8439 -1.1184 H 0 0 0 0 0 0 -2.9489 4.8088 0.2857 H 0 0 0 0 0 0 -0.8673 6.0949 1.0163 H 0 0 0 0 0 0 -1.0246 7.1156 -0.4075 H 0 0 0 0 0 0 0.1770 8.1760 1.3050 H 0 0 0 0 0 0 1.0974 10.0618 2.5822 H 0 0 0 0 0 0 -0.4027 11.5677 3.8660 H 0 0 0 0 0 0 -2.8572 11.1743 3.8663 H 0 0 0 0 0 0 -3.8175 9.2854 2.5918 H 0 0 0 0 0 0 0.6852 1.9712 1.5469 H 0 0 0 0 0 0 2.5732 0.4309 1.9028 H 0 0 0 0 0 0 3.1447 -1.2681 0.2319 H 0 0 0 0 0 0 -0.1020 0.0485 -2.2610 H 0 0 0 0 0 0 2.6452 -3.1989 -1.0621 H 0 0 0 0 0 0 2.8590 -3.2643 -2.8071 H 0 0 0 0 0 0 3.7929 -2.1043 -1.8706 H 0 0 0 0 0 0 -1.4610 4.4735 -1.1874 N 0 3 2 0 0 0 -0.8346 5.0484 -1.7350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 55 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 55 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03640601 > 4_S_7_18_5_3 > 55_S_7_8_6_56 > 69.039 > 5.27381e-05 > 1 > 4_S_7_18_5_3 > 55_S_7_8_6_56 > 4_S_7_18_5_3 > 55_S_7_8_6_56 > ZINC03640601-1469 $$$$ ZINC03640609 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.5743 2.8643 7.2696 C 0 0 0 0 0 0 2.4304 1.3475 7.0979 C 0 0 0 0 0 0 1.3611 0.9763 6.0508 C 0 0 0 0 0 0 1.1789 -0.5475 5.7883 C 0 0 2 0 0 0 2.3673 -1.1364 5.0060 C 0 0 0 0 0 0 2.1049 -0.7275 3.5558 C 0 0 0 0 0 0 0.0432 -0.7832 4.7660 C 0 0 0 0 0 0 0.1146 0.4431 2.5944 C 0 0 0 0 0 0 0.5418 0.3555 1.1149 C 0 0 0 0 0 0 0.1103 1.5785 0.2872 C 0 0 2 0 0 0 -0.9700 1.7203 0.3608 H 0 0 0 0 0 0 0.4774 1.4035 -1.1749 C 0 0 0 0 0 0 1.8013 1.6279 -1.6144 C 0 0 0 0 0 0 2.1374 1.4565 -2.9713 C 0 0 0 0 0 0 1.1530 1.0589 -3.8957 C 0 0 0 0 0 0 -0.1677 0.8332 -3.4634 C 0 0 0 0 0 0 -0.5051 1.0044 -2.1066 C 0 0 0 0 0 0 0.7360 2.7071 0.8529 O 0 0 0 0 0 0 0.8783 -1.2572 7.1137 C 0 0 0 0 0 0 1.8651 -2.0142 7.7872 C 0 0 0 0 0 0 1.5648 -2.6500 9.0059 C 0 0 0 0 0 0 0.2818 -2.5340 9.5716 C 0 0 0 0 0 0 -0.7146 -1.7672 8.9222 C 0 0 0 0 0 0 -0.4012 -1.1349 7.7039 C 0 0 0 0 0 0 -1.9936 -1.5879 9.3988 O 0 0 0 0 0 0 -2.3269 -2.1631 10.6549 C 0 0 0 0 0 0 3.3302 3.0991 8.0203 H 0 0 0 0 0 0 2.8753 3.3475 6.3395 H 0 0 0 0 0 0 1.6383 3.3184 7.5972 H 0 0 0 0 0 0 2.1781 0.9137 8.0669 H 0 0 0 0 0 0 3.4003 0.9340 6.8227 H 0 0 0 0 0 0 1.5866 1.5068 5.1265 H 0 0 0 0 0 0 0.4117 1.3904 6.3953 H 0 0 0 0 0 0 3.3442 -0.8154 5.3686 H 0 0 0 0 0 0 2.3488 -2.2268 5.0619 H 0 0 0 0 0 0 2.5644 -1.4170 2.8458 H 0 0 0 0 0 0 2.5377 0.2586 3.3735 H 0 0 0 0 0 0 -0.8085 -0.1178 4.9200 H 0 0 0 0 0 0 -0.3370 -1.8014 4.8724 H 0 0 0 0 0 0 0.4487 1.3832 3.0368 H 0 0 0 0 0 0 -0.9757 0.4571 2.6388 H 0 0 0 0 0 0 0.1141 -0.5419 0.6649 H 0 0 0 0 0 0 1.6245 0.2506 1.0318 H 0 0 0 0 0 0 2.5651 1.9356 -0.9141 H 0 0 0 0 0 0 3.1500 1.6330 -3.3063 H 0 0 0 0 0 0 1.4103 0.9306 -4.9379 H 0 0 0 0 0 0 -0.9219 0.5319 -4.1770 H 0 0 0 0 0 0 -1.5243 0.8304 -1.7929 H 0 0 0 0 0 0 0.5918 3.4425 0.2685 H 0 0 0 0 0 0 2.8670 -2.1114 7.3956 H 0 0 0 0 0 0 2.3237 -3.2262 9.5164 H 0 0 0 0 0 0 0.0903 -3.0358 10.5083 H 0 0 0 0 0 0 -1.1717 -0.5394 7.2382 H 0 0 0 0 0 0 -3.3580 -1.9123 10.9039 H 0 0 0 0 0 0 -2.2502 -3.2509 10.6286 H 0 0 0 0 0 0 -1.6923 -1.7751 11.4529 H 0 0 0 0 0 0 0.6291 -0.6915 3.4046 N 0 3 1 0 0 0 0.3545 -1.5425 2.9330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 57 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 57 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 57 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03640609 > 4_R_7_19_5_3 > 10_R_18_12_9_11 > 57_R_7_8_6_58 > 54.8849 > 5.37707e-05 > 1 > 4_R_7_19_5_3 > 10_R_18_12_9_11 > 57_R_7_8_6_58 > 4_R_7_19_5_3 > 10_R_18_12_9_11 > 57_R_7_8_6_58 > ZINC03640609-1470 $$$$ ZINC03641882 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.6035 2.4344 -0.3742 C 0 0 0 0 0 0 2.8795 2.9318 -0.6978 C 0 0 0 0 0 0 4.0088 2.0962 -0.5943 C 0 0 0 0 0 0 3.8737 0.7515 -0.1786 C 0 0 0 0 0 0 2.5893 0.2698 0.1633 C 0 0 0 0 0 0 1.4588 1.1039 0.0609 C 0 0 0 0 0 0 5.0938 -0.1512 -0.0443 C 0 0 0 0 0 0 6.0752 0.2874 -0.9352 O 0 0 0 0 0 0 6.5686 -0.8668 -1.5663 C 0 0 0 0 0 0 5.2808 -1.6826 -1.6684 C 0 0 2 0 0 0 4.6068 -1.2137 -2.3856 H 0 0 0 0 0 0 4.7198 -1.4475 -0.4029 O 0 0 0 0 0 0 5.3874 -3.2143 -1.9185 C 0 0 2 0 0 0 4.3826 -3.6140 -1.7670 H 0 0 0 0 0 0 6.3064 -3.9017 -0.8762 C 0 0 0 0 0 0 6.3558 -5.4192 -1.0662 C 0 0 0 0 0 0 6.8087 -5.7323 -2.4929 C 0 0 0 0 0 0 5.8751 -5.0680 -3.5149 C 0 0 0 0 0 0 4.9727 -2.9578 -4.4069 C 0 0 0 0 0 0 5.7323 -1.7560 -5.0003 C 0 0 0 0 0 0 7.1229 -2.0175 -4.8930 O 0 0 0 0 0 0 5.6841 -0.1885 1.3601 C 0 0 0 0 0 0 6.6509 0.7640 1.7550 C 0 0 0 0 0 0 7.1846 0.7471 3.0584 C 0 0 0 0 0 0 6.7470 -0.2168 3.9856 C 0 0 0 0 0 0 5.7703 -1.1581 3.6107 C 0 0 0 0 0 0 5.2379 -1.1396 2.3067 C 0 0 0 0 0 0 0.7380 3.0783 -0.4447 H 0 0 0 0 0 0 2.9927 3.9592 -1.0144 H 0 0 0 0 0 0 4.9843 2.4976 -0.8289 H 0 0 0 0 0 0 2.4680 -0.7436 0.5175 H 0 0 0 0 0 0 0.4809 0.7286 0.3279 H 0 0 0 0 0 0 7.3175 -1.3240 -0.9201 H 0 0 0 0 0 0 7.0249 -0.6368 -2.5277 H 0 0 0 0 0 0 7.3253 -3.5189 -0.9391 H 0 0 0 0 0 0 5.9623 -3.6778 0.1359 H 0 0 0 0 0 0 5.3757 -5.8587 -0.8718 H 0 0 0 0 0 0 7.0424 -5.8674 -0.3453 H 0 0 0 0 0 0 6.8209 -6.8128 -2.6473 H 0 0 0 0 0 0 7.8353 -5.3929 -2.6424 H 0 0 0 0 0 0 4.8807 -5.5140 -3.4473 H 0 0 0 0 0 0 6.2498 -5.2850 -4.5173 H 0 0 0 0 0 0 4.8237 -3.6707 -5.2205 H 0 0 0 0 0 0 3.9666 -2.6873 -4.0814 H 0 0 0 0 0 0 5.4528 -1.6046 -6.0453 H 0 0 0 0 0 0 5.4981 -0.8269 -4.4790 H 0 0 0 0 0 0 7.5998 -1.4011 -5.4437 H 0 0 0 0 0 0 6.9848 1.5178 1.0564 H 0 0 0 0 0 0 7.9243 1.4792 3.3507 H 0 0 0 0 0 0 7.1518 -0.2261 4.9878 H 0 0 0 0 0 0 5.4237 -1.8880 4.3286 H 0 0 0 0 0 0 4.4773 -1.8581 2.0387 H 0 0 0 0 0 0 5.7743 -3.5922 -3.3210 N 0 3 1 0 0 0 6.6995 -3.2134 -3.5239 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 53 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03641882 > 10_R_12_9_13_11 > 13_S_53_10_15_14 > 53_S_13_19_18_54 > 63.3943 > 9.09368e-05 > 1 > 10_R_12_9_13_11 > 13_S_53_10_15_14 > 53_S_13_19_18_54 > 10_R_12_9_13_11 > 13_S_53_10_15_14 > 53_S_13_19_18_54 > ZINC03641882-1471 $$$$ ZINC03643450 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 6.0734 4.6214 2.7035 C 0 0 0 0 0 0 6.3221 3.3695 1.8463 C 0 0 0 0 0 0 6.3970 4.3541 -0.4486 C 0 0 0 0 0 0 5.4762 4.8672 -1.5684 C 0 0 0 0 0 0 5.3326 2.1315 -0.0657 C 0 0 0 0 0 0 3.8302 1.9355 0.1047 C 0 0 0 0 0 0 3.1864 2.8721 0.5815 O 0 0 0 0 0 0 3.3046 0.7602 -0.2764 N 0 0 0 0 0 0 1.9987 0.3818 -0.2109 C 0 0 0 0 0 0 1.4800 -0.8208 -0.5982 C 0 0 0 0 0 0 0.0680 -0.8110 -0.3630 C 0 0 0 0 0 0 -0.2311 0.4237 0.1712 C 0 0 0 0 0 0 0.9517 1.1400 0.2584 N 0 0 0 0 0 0 1.0174 2.0874 0.6195 H 0 0 0 0 0 0 -1.5359 1.0189 0.6188 C 0 0 0 0 0 0 -1.3924 2.4285 1.1725 C 0 0 0 0 0 0 -1.1385 2.6281 2.5462 C 0 0 0 0 0 0 -0.9921 3.9329 3.0560 C 0 0 0 0 0 0 -1.0975 5.0420 2.1947 C 0 0 0 0 0 0 -1.3486 4.8465 0.8228 C 0 0 0 0 0 0 -1.4953 3.5421 0.3120 C 0 0 0 0 0 0 -0.9048 -1.9309 -0.6435 C 0 0 0 0 0 0 2.2368 -1.9341 -1.1589 C 0 0 0 0 0 0 2.8499 -2.8082 -1.6020 N 0 0 0 0 0 0 6.4879 4.4857 3.7039 H 0 0 0 0 0 0 6.5376 5.5171 2.2906 H 0 0 0 0 0 0 5.0070 4.8195 2.8245 H 0 0 0 0 0 0 5.9033 2.5208 2.3910 H 0 0 0 0 0 0 7.3914 3.1739 1.7468 H 0 0 0 0 0 0 6.7913 5.2240 0.0769 H 0 0 0 0 0 0 7.2633 3.8401 -0.8692 H 0 0 0 0 0 0 5.0990 4.0653 -2.2035 H 0 0 0 0 0 0 4.6166 5.4059 -1.1662 H 0 0 0 0 0 0 6.0136 5.5599 -2.2182 H 0 0 0 0 0 0 5.8779 1.3207 0.4205 H 0 0 0 0 0 0 5.5675 2.0706 -1.1292 H 0 0 0 0 0 0 3.9301 0.0639 -0.6593 H 0 0 0 0 0 0 -2.2386 1.0331 -0.2156 H 0 0 0 0 0 0 -1.9886 0.3816 1.3798 H 0 0 0 0 0 0 -1.0596 1.7811 3.2132 H 0 0 0 0 0 0 -0.8089 4.0836 4.1104 H 0 0 0 0 0 0 -0.9965 6.0435 2.5882 H 0 0 0 0 0 0 -1.4387 5.6983 0.1637 H 0 0 0 0 0 0 -1.6911 3.3991 -0.7414 H 0 0 0 0 0 0 -0.8858 -2.1956 -1.7012 H 0 0 0 0 0 0 -0.6423 -2.8167 -0.0642 H 0 0 0 0 0 0 -1.9247 -1.6466 -0.3844 H 0 0 0 0 0 0 5.6868 3.4586 0.5038 N 0 3 0 0 0 0 4.7566 3.8456 0.6649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 3 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03643450 > 28.5671 > 0.000112248 > 1 > ZINC03643450-1472 $$$$ ZINC03643767 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 6.0213 4.3053 0.2642 C 0 0 0 0 0 0 4.6732 4.6847 0.8940 C 0 0 1 0 0 0 4.5263 5.7514 0.7247 H 0 0 0 0 0 0 3.4779 3.8824 0.3189 C 0 0 2 0 0 0 3.5416 3.9109 -0.7703 H 0 0 0 0 0 0 2.0911 4.4588 0.7214 C 0 0 2 0 0 0 2.1253 4.5800 1.8051 H 0 0 0 0 0 0 0.9322 3.5742 0.4574 N 0 0 0 0 0 0 1.0083 2.3467 -0.1353 C 0 0 0 0 0 0 -0.1027 1.8263 -0.8428 C 0 0 0 0 0 0 -0.0611 0.5409 -1.4178 C 0 0 0 0 0 0 1.0931 -0.2527 -1.2917 C 0 0 0 0 0 0 2.2099 0.2481 -0.5996 C 0 0 0 0 0 0 2.1704 1.5369 -0.0349 C 0 0 0 0 0 0 3.5939 2.1375 0.7943 S 0 0 0 0 0 0 -0.2879 4.0129 1.1379 C 0 0 0 0 0 0 -0.5095 3.2255 2.4397 C 0 0 0 0 0 0 -1.7222 3.7351 3.2374 C 0 0 0 0 0 0 -0.9566 3.1872 5.5375 C 0 0 0 0 0 0 -3.3484 3.1324 4.9882 C 0 0 0 0 0 0 1.8817 5.8510 0.1325 C 0 0 0 0 0 0 1.4658 6.0037 -1.2084 C 0 0 0 0 0 0 1.2702 7.2892 -1.7492 C 0 0 0 0 0 0 1.4898 8.4290 -0.9524 C 0 0 0 0 0 0 1.9042 8.2833 0.3853 C 0 0 0 0 0 0 2.0977 6.9977 0.9272 C 0 0 0 0 0 0 4.7608 4.4615 2.2894 O 0 0 0 0 0 0 6.0106 4.4794 -0.8122 H 0 0 0 0 0 0 6.8297 4.9069 0.6815 H 0 0 0 0 0 0 6.2733 3.2569 0.4255 H 0 0 0 0 0 0 -0.9987 2.4105 -0.9796 H 0 0 0 0 0 0 -0.9143 0.1652 -1.9649 H 0 0 0 0 0 0 1.1284 -1.2378 -1.7359 H 0 0 0 0 0 0 3.1042 -0.3520 -0.5124 H 0 0 0 0 0 0 -0.2258 5.0769 1.3725 H 0 0 0 0 0 0 -1.1512 3.9256 0.4790 H 0 0 0 0 0 0 -0.6367 2.1679 2.2030 H 0 0 0 0 0 0 0.3989 3.3010 3.0378 H 0 0 0 0 0 0 -1.5998 4.7920 3.4835 H 0 0 0 0 0 0 -2.5991 3.6724 2.5897 H 0 0 0 0 0 0 -0.9391 4.2356 5.8408 H 0 0 0 0 0 0 -1.1723 2.5874 6.4233 H 0 0 0 0 0 0 0.0472 2.9145 5.2108 H 0 0 0 0 0 0 -4.0883 2.8627 4.2326 H 0 0 0 0 0 0 -3.5316 2.5003 5.8589 H 0 0 0 0 0 0 -3.5274 4.1687 5.2810 H 0 0 0 0 0 0 1.2960 5.1315 -1.8237 H 0 0 0 0 0 0 0.9557 7.4017 -2.7771 H 0 0 0 0 0 0 1.3459 9.4157 -1.3697 H 0 0 0 0 0 0 2.0811 9.1597 0.9926 H 0 0 0 0 0 0 2.4291 6.8965 1.9512 H 0 0 0 0 0 0 4.8876 3.5298 2.4150 H 0 0 0 0 0 0 -1.9683 2.9483 4.4764 N 0 3 0 0 0 0 -1.8944 1.9725 4.2178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 53 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 53 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03643767 > 2_S_27_4_1_3 > 4_S_15_2_6_5 > 6_R_8_4_21_7 > 62.454 > 5.54453e-05 > 1 > 2_S_27_4_1_3 > 4_S_15_2_6_5 > 6_R_8_4_21_7 > 2_S_27_4_1_3 > 4_S_15_2_6_5 > 6_R_8_4_21_7 > ZINC03643767-1473 $$$$ ZINC03644955 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.5090 4.0782 -2.4169 C 0 0 0 0 0 0 0.0711 3.5030 -1.1474 N 0 0 0 0 0 0 -0.4367 4.3135 -0.1821 C 0 0 0 0 0 0 -0.5597 5.5319 -0.3093 O 0 0 0 0 0 0 -0.8401 3.6148 1.0867 C 0 0 0 0 0 0 -1.3498 4.3463 2.1824 C 0 0 0 0 0 0 -1.7061 3.6842 3.3726 C 0 0 0 0 0 0 -1.5487 2.2895 3.4738 C 0 0 0 0 0 0 -1.0421 1.5546 2.3840 C 0 0 0 0 0 0 -0.6937 2.2091 1.1789 C 0 0 0 0 0 0 -0.1579 1.4736 0.0078 C 0 0 0 0 0 0 0.2019 2.1275 -1.0515 N 0 0 0 0 0 0 0.0179 0.0134 -0.0460 C 0 0 0 0 0 0 1.3051 -0.5183 -0.2610 C 0 0 0 0 0 0 1.4698 -1.9167 -0.3240 C 0 0 0 0 0 0 0.3521 -2.7769 -0.1863 C 0 0 0 0 0 0 -0.9288 -2.2218 0.0401 C 0 0 0 0 0 0 -1.1044 -0.8249 0.1023 C 0 0 0 0 0 0 0.5118 -4.2671 -0.2417 C 0 0 0 0 0 0 -0.2081 -5.0240 0.4057 O 0 0 0 0 0 0 1.4430 -4.7303 -1.0855 N 0 0 0 0 0 0 1.6411 -6.1484 -1.3663 C 0 0 0 0 0 0 2.2469 -6.9055 -0.1586 C 0 0 0 0 0 0 3.2804 -8.8073 -1.3856 C 0 0 0 0 0 0 2.4877 -9.1067 0.9197 C 0 0 0 0 0 0 1.2927 4.8189 -2.2507 H 0 0 0 0 0 0 0.9031 3.3224 -3.0973 H 0 0 0 0 0 0 -0.3234 4.5759 -2.9169 H 0 0 0 0 0 0 -1.4636 5.4195 2.1097 H 0 0 0 0 0 0 -2.0944 4.2492 4.2084 H 0 0 0 0 0 0 -1.8158 1.7838 4.3906 H 0 0 0 0 0 0 -0.9223 0.4868 2.4897 H 0 0 0 0 0 0 2.1559 0.1401 -0.3725 H 0 0 0 0 0 0 2.4634 -2.3134 -0.4697 H 0 0 0 0 0 0 -1.7860 -2.8703 0.1601 H 0 0 0 0 0 0 -2.0891 -0.4065 0.2602 H 0 0 0 0 0 0 1.9347 -4.0405 -1.6369 H 0 0 0 0 0 0 0.6796 -6.5825 -1.6499 H 0 0 0 0 0 0 2.2876 -6.2215 -2.2410 H 0 0 0 0 0 0 3.2445 -6.5240 0.0675 H 0 0 0 0 0 0 1.6443 -6.7103 0.7298 H 0 0 0 0 0 0 4.2951 -8.5138 -1.1101 H 0 0 0 0 0 0 3.2687 -9.8922 -1.5053 H 0 0 0 0 0 0 3.0578 -8.3799 -2.3636 H 0 0 0 0 0 0 1.7003 -8.8606 1.6348 H 0 0 0 0 0 0 2.4551 -10.1867 0.7654 H 0 0 0 0 0 0 3.4475 -8.8609 1.3780 H 0 0 0 0 0 0 2.2973 -8.3783 -0.3592 N 0 3 0 0 0 0 1.3794 -8.6483 -0.6904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 48 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 48 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03644955 > 57.1074 > 0.00013244 > 1 > ZINC03644955-1474 $$$$ ZINC03647963 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.4072 12.5946 2.6285 C 0 0 0 0 0 0 1.8702 12.6253 1.1662 C 0 0 0 0 0 0 2.6152 11.4571 0.8495 O 0 0 0 0 0 0 2.0124 10.3675 0.3638 C 0 0 0 0 0 0 0.8007 10.2672 0.1253 O 0 0 0 0 0 0 2.9801 9.3962 0.1690 N 0 0 0 0 0 0 2.7495 8.1192 -0.3886 C 0 0 0 0 0 0 3.6199 7.6199 -1.3767 C 0 0 0 0 0 0 3.3376 6.3871 -1.9961 C 0 0 0 0 0 0 2.1747 5.6700 -1.6521 C 0 0 0 0 0 0 1.2934 6.1621 -0.6623 C 0 0 0 0 0 0 1.6456 7.3470 0.0235 C 0 0 0 0 0 0 0.0479 5.5048 -0.3875 N 0 0 0 0 0 0 0.1208 4.0758 -0.3048 C 0 0 0 0 0 0 -0.5846 3.3725 0.7029 C 0 0 0 0 0 0 -0.5265 1.9670 0.7723 C 0 0 0 0 0 0 0.2383 1.2462 -0.1631 C 0 0 0 0 0 0 0.9511 1.9327 -1.1633 C 0 0 0 0 0 0 0.9007 3.3383 -1.2288 C 0 0 0 0 0 0 1.8245 4.1624 -2.4813 S 0 0 0 0 0 0 -1.1527 6.1500 -0.4818 C 0 0 0 0 0 0 -2.2396 5.5961 -0.3185 O 0 0 0 0 0 0 -1.1954 7.6569 -0.8090 C 0 0 0 0 0 0 -2.5745 8.1761 -1.2404 C 0 0 0 0 0 0 -3.8358 10.2320 -1.8242 C 0 0 0 0 0 0 0.8692 13.5079 2.8836 H 0 0 0 0 0 0 0.7425 11.7519 2.8192 H 0 0 0 0 0 0 2.2575 12.5120 3.3062 H 0 0 0 0 0 0 2.5153 13.4900 1.0090 H 0 0 0 0 0 0 1.0202 12.7473 0.4932 H 0 0 0 0 0 0 3.9310 9.7047 0.3121 H 0 0 0 0 0 0 4.4920 8.1805 -1.6824 H 0 0 0 0 0 0 4.0026 6.0008 -2.7556 H 0 0 0 0 0 0 1.0336 7.7040 0.8374 H 0 0 0 0 0 0 -1.1835 3.9047 1.4278 H 0 0 0 0 0 0 -1.0730 1.4399 1.5419 H 0 0 0 0 0 0 0.2815 0.1673 -0.1125 H 0 0 0 0 0 0 1.5441 1.3793 -1.8774 H 0 0 0 0 0 0 -0.9049 8.1971 0.0901 H 0 0 0 0 0 0 -0.4705 7.8824 -1.5924 H 0 0 0 0 0 0 -2.8994 7.6675 -2.1505 H 0 0 0 0 0 0 -3.3162 7.9539 -0.4697 H 0 0 0 0 0 0 -3.7358 11.3074 -1.9787 H 0 0 0 0 0 0 -4.2259 9.7949 -2.7451 H 0 0 0 0 0 0 -4.5701 10.0733 -1.0325 H 0 0 0 0 0 0 -2.5297 9.6396 -1.4656 N 0 3 0 0 0 0 -1.8685 9.8365 -2.2053 H 0 0 0 0 0 0 -2.1862 10.0868 -0.6244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 46 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03647963 > 28.0032 > 5.87076e-05 > 1 > ZINC03647963-1475 $$$$ ZINC03648567 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.5881 3.7234 -1.4467 C 0 0 0 0 0 0 -1.2878 3.2320 -0.0259 C 0 0 1 0 0 0 -0.4477 3.8166 0.3526 H 0 0 0 0 0 0 -2.5235 3.3919 0.9012 C 0 0 0 0 0 0 -3.2682 2.8271 3.1926 C 0 0 0 0 0 0 -1.6752 4.6990 2.8395 C 0 0 0 0 0 0 -1.0699 4.5957 4.2270 C 0 0 0 0 0 0 -1.7899 5.0522 5.3533 C 0 0 0 0 0 0 -1.2321 4.9410 6.6414 C 0 0 0 0 0 0 0.0464 4.3768 6.8096 C 0 0 0 0 0 0 0.7705 3.9276 5.6894 C 0 0 0 0 0 0 0.2162 4.0385 4.3999 C 0 0 0 0 0 0 -0.9029 1.8673 -0.1541 O 0 0 0 0 0 0 -0.1972 1.2610 0.8152 C 0 0 0 0 0 0 0.0164 1.7733 1.9172 O 0 0 0 0 0 0 0.2933 -0.1439 0.4396 C 0 0 2 0 0 0 0.9669 -0.0521 -0.4133 H 0 0 0 0 0 0 -0.8686 -1.0944 0.0877 C 0 0 0 0 0 0 -0.3433 -2.3451 -0.3385 O 0 0 0 0 0 0 0.6537 -2.8478 0.4661 C 0 0 0 0 0 0 1.0141 -4.2031 0.3402 C 0 0 0 0 0 0 2.0191 -4.7488 1.1622 C 0 0 0 0 0 0 2.6689 -3.9383 2.1132 C 0 0 0 0 0 0 2.3210 -2.5791 2.2360 C 0 0 0 0 0 0 1.3254 -2.0249 1.4085 C 0 0 0 0 0 0 1.0158 -0.6907 1.5393 O 0 0 0 0 0 0 -2.4091 3.1653 -1.8989 H 0 0 0 0 0 0 -1.8583 4.7798 -1.4551 H 0 0 0 0 0 0 -0.7169 3.6070 -2.0931 H 0 0 0 0 0 0 -3.0490 4.3219 0.6760 H 0 0 0 0 0 0 -3.2305 2.5934 0.6678 H 0 0 0 0 0 0 -3.5722 1.8424 2.8346 H 0 0 0 0 0 0 -2.9516 2.6945 4.2283 H 0 0 0 0 0 0 -4.1455 3.4759 3.1867 H 0 0 0 0 0 0 -0.9052 5.0865 2.1711 H 0 0 0 0 0 0 -2.4813 5.4354 2.8392 H 0 0 0 0 0 0 -2.7710 5.4938 5.2465 H 0 0 0 0 0 0 -1.7806 5.2922 7.5048 H 0 0 0 0 0 0 0.4754 4.2946 7.7990 H 0 0 0 0 0 0 1.7553 3.5010 5.8230 H 0 0 0 0 0 0 0.7953 3.6920 3.5554 H 0 0 0 0 0 0 -1.5262 -1.2464 0.9452 H 0 0 0 0 0 0 -1.4779 -0.6900 -0.7211 H 0 0 0 0 0 0 0.5121 -4.8282 -0.3839 H 0 0 0 0 0 0 2.2891 -5.7909 1.0650 H 0 0 0 0 0 0 3.4379 -4.3589 2.7455 H 0 0 0 0 0 0 2.8266 -1.9582 2.9609 H 0 0 0 0 0 0 -2.1772 3.3859 2.3533 N 0 3 2 0 0 0 -1.3900 2.7449 2.4616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 48 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 48 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03648567 > 2_S_13_4_1_3 > 16_S_26_14_18_17 > 48_R_4_6_5_49 > 32.8879 > 7.88891e-05 > 1 > 2_S_13_4_1_3 > 16_S_26_14_18_17 > 48_R_4_6_5_49 > 2_S_13_4_1_3 > 16_S_26_14_18_17 > 48_R_4_6_5_49 > ZINC03648567-1476 $$$$ ZINC03648939 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.0182 3.6677 -0.3851 C 0 0 0 0 0 0 0.4075 2.4999 -1.1910 C 0 0 2 0 0 0 1.2193 1.8462 -1.5168 H 0 0 0 0 0 0 -0.2728 3.0873 -2.4495 C 0 0 0 0 0 0 -0.9576 2.0156 -3.3030 C 0 0 0 0 0 0 -1.9540 1.2365 -2.4431 C 0 0 0 0 0 0 -1.2491 0.6356 -1.2195 C 0 0 0 0 0 0 -0.0559 1.1166 0.8808 C 0 0 0 0 0 0 -1.1975 1.1188 1.9107 C 0 0 1 0 0 0 -1.9248 0.3496 1.6503 H 0 0 0 0 0 0 -0.7223 0.8909 3.3570 C 0 0 0 0 0 0 -1.8271 0.9609 4.3075 N 0 0 0 0 0 0 -2.0481 1.9996 5.2067 C 0 0 0 0 0 0 -1.3453 3.1956 5.4542 C 0 0 0 0 0 0 -1.8138 4.0884 6.4356 C 0 0 0 0 0 0 -2.9816 3.7830 7.1583 C 0 0 0 0 0 0 -3.6837 2.5881 6.9042 C 0 0 0 0 0 0 -3.2365 1.6722 5.9246 C 0 0 0 0 0 0 -3.7158 0.4172 5.4350 C 0 0 0 0 0 0 -2.8388 0.0088 4.4679 C 0 0 0 0 0 0 -2.9075 -1.1950 3.6488 C 0 0 0 0 0 0 -3.9980 -1.3873 2.7765 C 0 0 0 0 0 0 -4.0671 -2.5272 1.9518 C 0 0 0 0 0 0 -3.0402 -3.5014 1.9924 C 0 0 0 0 0 0 -1.9613 -3.3139 2.8778 C 0 0 0 0 0 0 -1.8987 -2.1780 3.7070 C 0 0 0 0 0 0 -3.0175 -4.6347 1.2122 O 0 0 0 0 0 0 -4.2004 -4.9853 0.5073 C 0 0 0 0 0 0 -1.8421 2.3765 1.8085 O 0 0 0 0 0 0 1.7421 3.3440 0.3617 H 0 0 0 0 0 0 1.5658 4.3461 -1.0418 H 0 0 0 0 0 0 0.2512 4.2599 0.1168 H 0 0 0 0 0 0 -1.0089 3.8400 -2.1598 H 0 0 0 0 0 0 0.4631 3.6117 -3.0623 H 0 0 0 0 0 0 -1.4699 2.4780 -4.1487 H 0 0 0 0 0 0 -0.2133 1.3390 -3.7272 H 0 0 0 0 0 0 -2.7685 1.8911 -2.1271 H 0 0 0 0 0 0 -2.4138 0.4438 -3.0363 H 0 0 0 0 0 0 -0.5196 -0.1084 -1.5458 H 0 0 0 0 0 0 -1.9878 0.1017 -0.6204 H 0 0 0 0 0 0 0.3526 0.1137 0.7435 H 0 0 0 0 0 0 0.7571 1.7111 1.2896 H 0 0 0 0 0 0 -0.2299 -0.0760 3.4557 H 0 0 0 0 0 0 0.0317 1.6283 3.6330 H 0 0 0 0 0 0 -0.4468 3.4388 4.9101 H 0 0 0 0 0 0 -1.2792 5.0065 6.6405 H 0 0 0 0 0 0 -3.3402 4.4678 7.9157 H 0 0 0 0 0 0 -4.5782 2.3671 7.4686 H 0 0 0 0 0 0 -4.5997 -0.1025 5.7755 H 0 0 0 0 0 0 -4.7909 -0.6537 2.7384 H 0 0 0 0 0 0 -4.9196 -2.6343 1.2981 H 0 0 0 0 0 0 -1.1831 -4.0621 2.9314 H 0 0 0 0 0 0 -1.0742 -2.0672 4.3966 H 0 0 0 0 0 0 -4.4234 -4.2649 -0.2804 H 0 0 0 0 0 0 -4.0623 -5.9575 0.0340 H 0 0 0 0 0 0 -5.0575 -5.0649 1.1777 H 0 0 0 0 0 0 -2.4138 2.4769 2.5663 H 0 0 0 0 0 0 -0.5650 1.6770 -0.3998 N 0 3 1 0 0 0 -1.2811 2.3139 -0.0545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 58 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 58 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 58 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03648939 > 2_R_58_4_1_3 > 9_R_29_8_11_10 > 58_S_2_8_7_59 > 36.5152 > 9.41408e-05 > 1 > 2_R_58_4_1_3 > 9_R_29_8_11_10 > 58_S_2_8_7_59 > 2_R_58_4_1_3 > 9_R_29_8_11_10 > 58_S_2_8_7_59 > ZINC03648939-1477 $$$$ ZINC03652175 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.6008 1.6575 2.0939 C 0 0 0 0 0 0 4.9095 1.2388 1.4349 C 0 0 0 0 0 0 5.9871 1.5888 1.9053 O 0 0 0 0 0 0 4.8422 0.3993 0.1339 C 0 0 0 0 0 0 4.4757 1.3487 -1.0326 C 0 0 0 0 0 0 4.5382 0.6588 -2.4130 C 0 0 0 0 0 0 6.2597 -0.8875 -1.5870 C 0 0 0 0 0 0 6.2403 -0.1853 -0.2210 C 0 0 0 0 0 0 5.9775 -0.5876 -4.0145 C 0 0 0 0 0 0 6.0605 0.4316 -5.1664 C 0 0 0 0 0 0 6.2238 -0.2648 -6.5008 C 0 0 0 0 0 0 7.5136 -0.5136 -7.0178 C 0 0 0 0 0 0 7.6639 -1.1731 -8.2529 C 0 0 0 0 0 0 6.5282 -1.5854 -8.9753 C 0 0 0 0 0 0 5.2405 -1.3365 -8.4639 C 0 0 0 0 0 0 5.0870 -0.6773 -7.2290 C 0 0 0 0 0 0 3.8241 -0.6555 0.2191 N 0 0 0 0 0 0 3.7845 -1.7810 0.9687 C 0 0 0 0 0 0 2.7756 -2.7227 0.6755 C 0 0 0 0 0 0 2.6723 -3.9172 1.4139 C 0 0 0 0 0 0 3.5748 -4.1791 2.4606 C 0 0 0 0 0 0 4.5765 -3.2410 2.7697 C 0 0 0 0 0 0 4.6812 -2.0471 2.0305 C 0 0 0 0 0 0 2.9330 2.1279 1.3742 H 0 0 0 0 0 0 3.1021 0.7881 2.5218 H 0 0 0 0 0 0 3.7969 2.3674 2.8976 H 0 0 0 0 0 0 3.4768 1.7646 -0.8873 H 0 0 0 0 0 0 5.1481 2.2101 -1.0328 H 0 0 0 0 0 0 4.2999 1.3965 -3.1791 H 0 0 0 0 0 0 3.7674 -0.1119 -2.4772 H 0 0 0 0 0 0 7.2630 -1.2762 -1.7690 H 0 0 0 0 0 0 5.5898 -1.7500 -1.5761 H 0 0 0 0 0 0 6.9889 0.6101 -0.2270 H 0 0 0 0 0 0 6.5897 -0.8815 0.5396 H 0 0 0 0 0 0 6.8798 -1.2015 -4.0510 H 0 0 0 0 0 0 5.1412 -1.2724 -4.1698 H 0 0 0 0 0 0 5.1658 1.0522 -5.2211 H 0 0 0 0 0 0 6.9006 1.1128 -5.0212 H 0 0 0 0 0 0 8.3981 -0.2007 -6.4815 H 0 0 0 0 0 0 8.6510 -1.3608 -8.6522 H 0 0 0 0 0 0 6.6450 -2.0883 -9.9253 H 0 0 0 0 0 0 4.3710 -1.6496 -9.0249 H 0 0 0 0 0 0 4.0900 -0.4911 -6.8563 H 0 0 0 0 0 0 2.8830 -0.3323 0.0315 H 0 0 0 0 0 0 2.0688 -2.5484 -0.1227 H 0 0 0 0 0 0 1.8973 -4.6336 1.1806 H 0 0 0 0 0 0 3.4932 -5.0937 3.0319 H 0 0 0 0 0 0 5.2609 -3.4341 3.5838 H 0 0 0 0 0 0 5.4469 -1.3459 2.3239 H 0 0 0 0 0 0 5.8719 0.0488 -2.6740 N 0 3 0 0 0 0 6.5555 0.7933 -2.6547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 50 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03652175 > 41.6631 > 6.29202e-05 > 1 > ZINC03652175-1478 $$$$ ZINC03652912 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.9367 -3.2046 1.6463 C 0 0 0 0 0 0 -1.5809 -1.8719 1.2363 C 0 0 1 0 0 0 -1.3984 -1.1847 2.0627 H 0 0 0 0 0 0 -0.8981 -1.3388 -0.0442 C 0 0 0 0 0 0 -1.2515 0.0509 -0.4004 N 0 0 0 0 0 0 -0.9753 1.0430 0.4896 C 0 0 0 0 0 0 0.2040 0.9992 1.2739 C 0 0 0 0 0 0 0.4652 1.9801 2.2468 C 0 0 0 0 0 0 -0.4475 3.0275 2.4475 C 0 0 0 0 0 0 -1.6115 3.0965 1.6630 C 0 0 0 0 0 0 -1.8870 2.1185 0.6829 C 0 0 0 0 0 0 -3.1002 2.3204 -0.1289 C 0 0 0 0 0 0 -3.3252 1.8878 -1.3818 C 0 0 0 0 0 0 -2.3989 1.1294 -2.2375 C 0 0 0 0 0 0 -1.3590 0.3039 -1.7322 C 0 0 0 0 0 0 -0.4476 -0.2817 -2.6452 C 0 0 0 0 0 0 -0.5774 -0.0805 -4.0301 C 0 0 0 0 0 0 -1.6136 0.7313 -4.5323 C 0 0 0 0 0 0 -2.5194 1.3211 -3.6311 C 0 0 0 0 0 0 -1.7802 0.9381 -5.8803 O 0 0 0 0 0 0 -0.8197 1.5620 -6.5983 C 0 0 0 0 0 0 0.2407 2.0069 -6.1612 O 0 0 0 0 0 0 -1.1782 1.6782 -8.0712 C 0 0 0 0 0 0 -3.0982 -2.0586 1.0339 C 0 0 0 0 0 0 -4.9686 -0.8682 -0.0509 C 0 0 0 0 0 0 -4.1025 -0.0739 2.1131 C 0 0 0 0 0 0 0.1332 -3.0859 1.8251 H 0 0 0 0 0 0 -1.3723 -3.5941 2.5675 H 0 0 0 0 0 0 -1.0562 -3.9667 0.8748 H 0 0 0 0 0 0 -1.1607 -2.0141 -0.8616 H 0 0 0 0 0 0 0.1858 -1.4245 0.0456 H 0 0 0 0 0 0 0.9395 0.2210 1.1407 H 0 0 0 0 0 0 1.3734 1.9349 2.8317 H 0 0 0 0 0 0 -0.2421 3.7911 3.1855 H 0 0 0 0 0 0 -2.2841 3.9304 1.8064 H 0 0 0 0 0 0 -3.8841 2.8971 0.3419 H 0 0 0 0 0 0 -4.2728 2.1443 -1.8349 H 0 0 0 0 0 0 0.3756 -0.8888 -2.2989 H 0 0 0 0 0 0 0.1319 -0.5353 -4.7071 H 0 0 0 0 0 0 -3.2974 1.9590 -4.0250 H 0 0 0 0 0 0 -2.0848 2.2699 -8.1941 H 0 0 0 0 0 0 -0.3705 2.1639 -8.6189 H 0 0 0 0 0 0 -1.3427 0.6902 -8.5000 H 0 0 0 0 0 0 -3.2500 -2.6996 0.1631 H 0 0 0 0 0 0 -3.5437 -2.5892 1.8776 H 0 0 0 0 0 0 -5.7235 -1.5332 0.3718 H 0 0 0 0 0 0 -5.4282 0.1083 -0.2100 H 0 0 0 0 0 0 -4.6822 -1.2535 -1.0310 H 0 0 0 0 0 0 -3.2014 0.1004 2.7024 H 0 0 0 0 0 0 -4.5595 0.8994 1.9314 H 0 0 0 0 0 0 -4.7954 -0.6596 2.7191 H 0 0 0 0 0 0 -3.7873 -0.7609 0.8363 N 0 3 0 0 0 0 -3.1005 -0.1876 0.3406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 52 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 52 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03652912 > 2_S_24_4_1_3 > 29.966 > 0.000103822 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC03652912-1479 $$$$ ZINC03656840 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.1005 0.0835 -3.2292 C 0 0 0 0 0 0 6.6510 -0.4342 -2.0435 C 0 0 0 0 0 0 5.8614 -1.2253 -1.1869 C 0 0 0 0 0 0 4.5122 -1.5139 -1.5031 C 0 0 0 0 0 0 3.9707 -0.9844 -2.7012 C 0 0 0 0 0 0 4.7605 -0.1907 -3.5558 C 0 0 0 0 0 0 3.7246 -2.3537 -0.5508 C 0 0 0 0 0 0 4.1957 -2.7710 0.5114 O 0 0 0 0 0 0 2.2718 -2.7713 -0.8908 C 0 0 1 0 0 0 2.1575 -2.7240 -1.9713 H 0 0 0 0 0 0 2.0444 -4.2564 -0.4934 C 0 0 0 0 0 0 0.9469 -3.6218 1.6309 C 0 0 0 0 0 0 1.1184 -2.1252 1.2913 C 0 0 0 0 0 0 1.1792 -1.8687 -0.2376 C 0 0 1 0 0 0 1.3412 -0.3890 -0.6121 C 0 0 0 0 0 0 0.7766 0.0977 -1.8170 C 0 0 0 0 0 0 0.9271 1.4465 -2.1912 C 0 0 0 0 0 0 1.6469 2.3293 -1.3673 C 0 0 0 0 0 0 2.2166 1.8611 -0.1702 C 0 0 0 0 0 0 2.0654 0.5127 0.2061 C 0 0 0 0 0 0 -0.0685 -2.3326 -0.7226 O 0 0 0 0 0 0 1.9296 -5.8860 1.3890 C 0 0 0 0 0 0 3.3369 -6.4977 1.3915 C 0 0 2 0 0 0 3.7453 -6.5723 0.3820 H 0 0 0 0 0 0 3.4611 -7.8426 2.0970 C 0 0 0 0 0 0 4.9338 -7.8564 2.4540 C 0 0 0 0 0 0 5.2398 -6.3819 2.7287 C 0 0 0 0 0 0 4.1644 -5.6362 2.1553 O 0 0 0 0 0 0 6.7047 0.6945 -3.8853 H 0 0 0 0 0 0 7.6799 -0.2204 -1.7895 H 0 0 0 0 0 0 6.3076 -1.6072 -0.2787 H 0 0 0 0 0 0 2.9465 -1.1499 -2.9936 H 0 0 0 0 0 0 4.3367 0.2157 -4.4635 H 0 0 0 0 0 0 1.1190 -4.6219 -0.9418 H 0 0 0 0 0 0 2.8408 -4.8648 -0.9238 H 0 0 0 0 0 0 -0.0405 -3.9708 1.3223 H 0 0 0 0 0 0 0.9932 -3.7429 2.7143 H 0 0 0 0 0 0 2.0257 -1.7768 1.7842 H 0 0 0 0 0 0 0.3030 -1.5528 1.7375 H 0 0 0 0 0 0 0.2323 -0.5592 -2.4809 H 0 0 0 0 0 0 0.4944 1.8062 -3.1144 H 0 0 0 0 0 0 1.7662 3.3646 -1.6556 H 0 0 0 0 0 0 2.7759 2.5405 0.4579 H 0 0 0 0 0 0 2.5330 0.1983 1.1261 H 0 0 0 0 0 0 -0.7017 -1.6296 -0.6235 H 0 0 0 0 0 0 1.5294 -5.9583 2.4019 H 0 0 0 0 0 0 1.2502 -6.4502 0.7478 H 0 0 0 0 0 0 2.8606 -7.8640 3.0077 H 0 0 0 0 0 0 3.1655 -8.6858 1.4714 H 0 0 0 0 0 0 5.5228 -8.2058 1.6043 H 0 0 0 0 0 0 5.1614 -8.5011 3.3043 H 0 0 0 0 0 0 6.1955 -6.0838 2.2954 H 0 0 0 0 0 0 5.2797 -6.1798 3.7999 H 0 0 0 0 0 0 1.9938 -4.4579 0.9853 N 0 3 1 0 0 0 2.8914 -4.1361 1.3504 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03656840 > 9_S_7_14_11_10 > 14_S_21_15_9_13 > 23_S_28_22_25_24 > 54_R_22_11_12_55 > 55.9924 > 6.00536e-05 > 1 > 9_S_7_14_11_10 > 14_S_21_15_9_13 > 23_S_28_22_25_24 > 54_R_22_11_12_55 > 9_S_7_14_11_10 > 14_S_21_15_9_13 > 23_S_28_22_25_24 > 54_R_22_11_12_55 > ZINC03656840-1480 $$$$ ZINC03666170 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 11.9342 4.8056 0.0900 C 0 0 0 0 0 0 10.6962 4.0684 -0.4640 C 0 0 0 0 0 0 11.0577 2.5850 -0.6766 C 0 0 0 0 0 0 9.1163 5.6748 0.6259 C 0 0 0 0 0 0 7.6087 5.7035 0.4677 C 0 0 0 0 0 0 6.9539 6.7162 0.6801 O 0 0 0 0 0 0 7.1597 4.4950 0.0850 N 0 0 0 0 0 0 8.2606 3.5457 0.0625 C 0 0 2 0 0 0 8.3182 3.1603 -0.9572 H 0 0 0 0 0 0 8.0667 2.3910 1.0465 C 0 0 0 0 0 0 7.6426 2.6318 2.3747 C 0 0 0 0 0 0 7.4875 1.5658 3.2819 C 0 0 0 0 0 0 7.7524 0.2356 2.8769 C 0 0 0 0 0 0 8.1648 0.0002 1.5521 C 0 0 0 0 0 0 8.3167 1.0621 0.6413 C 0 0 0 0 0 0 7.6320 -0.8650 3.6939 O 0 0 0 0 0 0 7.1422 -0.6764 5.0142 C 0 0 0 0 0 0 5.8818 4.0291 -0.1330 N 0 0 0 0 0 0 4.8880 4.7954 -0.4418 C 0 0 0 0 0 0 3.5272 4.2699 -0.6322 C 0 0 0 0 0 0 2.4939 5.1567 -1.0001 C 0 0 0 0 0 0 1.1818 4.6825 -1.1901 C 0 0 0 0 0 0 0.8731 3.3198 -1.0164 C 0 0 0 0 0 0 1.9089 2.4280 -0.6451 C 0 0 0 0 0 0 3.2228 2.9005 -0.4552 C 0 0 0 0 0 0 -0.4360 2.9478 -1.2235 O 0 0 0 0 0 0 -0.7847 1.5826 -1.0451 C 0 0 0 0 0 0 12.7972 4.6617 -0.5628 H 0 0 0 0 0 0 11.7898 5.8839 0.1653 H 0 0 0 0 0 0 12.2177 4.4389 1.0778 H 0 0 0 0 0 0 10.4591 4.4952 -1.4412 H 0 0 0 0 0 0 10.3080 2.0512 -1.2590 H 0 0 0 0 0 0 11.9888 2.4891 -1.2384 H 0 0 0 0 0 0 11.2003 2.0560 0.2674 H 0 0 0 0 0 0 9.4059 6.0311 1.6151 H 0 0 0 0 0 0 9.5420 6.3420 -0.1247 H 0 0 0 0 0 0 7.4100 3.6308 2.7171 H 0 0 0 0 0 0 7.1554 1.7898 4.2853 H 0 0 0 0 0 0 8.3550 -1.0159 1.2340 H 0 0 0 0 0 0 8.6114 0.8282 -0.3714 H 0 0 0 0 0 0 7.8111 -0.0465 5.6021 H 0 0 0 0 0 0 6.1426 -0.2394 5.0111 H 0 0 0 0 0 0 7.0765 -1.6425 5.5148 H 0 0 0 0 0 0 5.0269 5.8679 -0.5817 H 0 0 0 0 0 0 2.6946 6.2095 -1.1395 H 0 0 0 0 0 0 0.3975 5.3707 -1.4717 H 0 0 0 0 0 0 1.7196 1.3755 -0.4989 H 0 0 0 0 0 0 3.9911 2.1971 -0.1691 H 0 0 0 0 0 0 -0.2434 0.9385 -1.7393 H 0 0 0 0 0 0 -0.5961 1.2529 -0.0225 H 0 0 0 0 0 0 -1.8495 1.4551 -1.2404 H 0 0 0 0 0 0 9.5105 4.2583 0.4274 N 0 3 1 0 0 0 9.7413 3.8872 1.3387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 52 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 52 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 52 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03666170 > 8_R_7_52_10_9 > 52_R_8_2_4_53 > 45.8865 > 5.98279e-05 > 1 > 8_R_7_52_10_9 > 52_R_8_2_4_53 > 8_R_7_52_10_9 > 52_R_8_2_4_53 > ZINC03666170-1481 $$$$ ZINC03670734 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.4319 -8.0222 -1.8190 C 0 0 0 0 0 0 1.9913 -7.5846 -2.1194 C 0 0 0 0 0 0 1.9082 -6.7628 -3.4177 C 0 0 0 0 0 0 0.4717 -6.2843 -3.6949 C 0 0 0 0 0 0 -0.0354 -6.3010 -1.2797 C 0 0 0 0 0 0 1.3933 -6.7713 -0.9582 C 0 0 0 0 0 0 -1.3902 -4.8842 -2.8092 C 0 0 0 0 0 0 -1.7566 -3.7022 -2.0238 N 0 0 0 0 0 0 -3.0757 -3.2932 -1.7564 C 0 0 0 0 0 0 -4.2919 -3.9081 -2.1173 C 0 0 0 0 0 0 -5.4914 -3.2785 -1.7162 C 0 0 0 0 0 0 -5.4634 -2.0703 -0.9789 C 0 0 0 0 0 0 -4.2336 -1.4685 -0.6315 C 0 0 0 0 0 0 -3.0458 -2.1036 -1.0363 C 0 0 0 0 0 0 -1.6518 -1.7129 -0.8287 C 0 0 0 0 0 0 -1.2649 -0.6763 -0.1949 N 0 0 0 0 0 0 0.0936 -0.3998 -0.0510 C 0 0 0 0 0 0 0.7774 0.3494 -1.0328 C 0 0 0 0 0 0 2.1485 0.6328 -0.8802 C 0 0 0 0 0 0 2.8401 0.1782 0.2591 C 0 0 0 0 0 0 2.1576 -0.5537 1.2498 C 0 0 0 0 0 0 0.7866 -0.8379 1.0976 C 0 0 0 0 0 0 -0.8674 -2.8198 -1.5252 C 0 0 0 0 0 0 0.3576 -2.9392 -1.6239 O 0 0 0 0 0 0 4.0944 -7.1671 -1.6765 H 0 0 0 0 0 0 3.4814 -8.6298 -0.9141 H 0 0 0 0 0 0 3.8419 -8.6232 -2.6322 H 0 0 0 0 0 0 1.3956 -8.4910 -2.2471 H 0 0 0 0 0 0 2.2635 -7.3616 -4.2588 H 0 0 0 0 0 0 2.5795 -5.9037 -3.3571 H 0 0 0 0 0 0 -0.1747 -7.1391 -3.9033 H 0 0 0 0 0 0 0.4734 -5.6631 -4.5924 H 0 0 0 0 0 0 -0.4055 -5.6938 -0.4517 H 0 0 0 0 0 0 -0.7023 -7.1615 -1.3606 H 0 0 0 0 0 0 1.3845 -7.3745 -0.0481 H 0 0 0 0 0 0 2.0266 -5.9086 -0.7402 H 0 0 0 0 0 0 -2.1641 -5.6470 -2.7147 H 0 0 0 0 0 0 -1.4207 -4.5579 -3.8503 H 0 0 0 0 0 0 -4.3367 -4.8272 -2.6829 H 0 0 0 0 0 0 -6.4448 -3.7194 -1.9744 H 0 0 0 0 0 0 -6.3912 -1.6008 -0.6808 H 0 0 0 0 0 0 -4.2028 -0.5431 -0.0719 H 0 0 0 0 0 0 0.2526 0.7163 -1.9028 H 0 0 0 0 0 0 2.6678 1.2094 -1.6320 H 0 0 0 0 0 0 3.8901 0.4045 0.3803 H 0 0 0 0 0 0 2.6839 -0.8862 2.1328 H 0 0 0 0 0 0 0.2679 -1.3850 1.8712 H 0 0 0 0 0 0 -0.0653 -5.5145 -2.5419 N 0 3 0 0 0 0 0.5675 -4.7295 -2.3948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 48 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 48 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03670734 > 76.3668 > 8.18017e-05 > 1 > ZINC03670734-1482 $$$$ ZINC03671260 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -2.7467 8.6562 -8.8601 C 0 0 0 0 0 0 -2.5220 7.3371 -8.1498 C 0 0 0 0 0 0 -1.3066 6.6425 -8.3153 C 0 0 0 0 0 0 -1.1011 5.4115 -7.6633 C 0 0 0 0 0 0 -2.1054 4.8724 -6.8315 C 0 0 0 0 0 0 -3.3301 5.5574 -6.6859 C 0 0 0 0 0 0 -3.5354 6.7883 -7.3381 C 0 0 0 0 0 0 -1.9015 3.6590 -6.1834 N 0 0 0 0 0 0 -1.3660 3.6103 -5.0278 C 0 0 0 0 0 0 -0.8748 4.6675 -4.1141 C 0 0 0 0 0 0 -0.8391 6.0736 -4.2267 C 0 0 0 0 0 0 -0.3037 6.8267 -3.1592 C 0 0 0 0 0 0 0.1877 6.1853 -1.9992 C 0 0 0 0 0 0 0.1504 4.7794 -1.8869 C 0 0 0 0 0 0 -0.3893 4.0464 -2.9641 C 0 0 0 0 0 0 -0.5372 2.6545 -3.0910 N 0 0 0 0 0 0 -1.1128 2.3311 -4.2632 C 0 0 0 0 0 0 -1.4325 1.1899 -4.5975 O 0 0 0 0 0 0 -0.1331 1.6710 -2.0865 C 0 0 0 0 0 0 -0.5207 0.5244 0.0714 C 0 0 0 0 0 0 -1.4961 0.4552 1.2541 C 0 0 0 0 0 0 -2.8825 0.0141 0.8254 C 0 0 0 0 0 0 -3.8011 -0.4310 1.7982 C 0 0 0 0 0 0 -5.1006 -0.8157 1.4194 C 0 0 0 0 0 0 -5.4879 -0.7544 0.0682 C 0 0 0 0 0 0 -4.5756 -0.3095 -0.9069 C 0 0 0 0 0 0 -3.2704 0.0772 -0.5359 C 0 0 0 0 0 0 -2.2988 0.5362 -1.6141 C 0 0 0 0 0 0 -3.1844 8.4833 -9.8437 H 0 0 0 0 0 0 -3.4224 9.2965 -8.2922 H 0 0 0 0 0 0 -1.8073 9.1937 -8.9930 H 0 0 0 0 0 0 -0.5308 7.0458 -8.9504 H 0 0 0 0 0 0 -0.1697 4.8835 -7.8068 H 0 0 0 0 0 0 -4.1186 5.1416 -6.0760 H 0 0 0 0 0 0 -4.4776 7.3042 -7.2206 H 0 0 0 0 0 0 -1.2082 6.5853 -5.1038 H 0 0 0 0 0 0 -0.2676 7.9053 -3.2337 H 0 0 0 0 0 0 0.5983 6.7834 -1.1968 H 0 0 0 0 0 0 0.5387 4.3107 -0.9951 H 0 0 0 0 0 0 0.7522 2.0692 -1.5894 H 0 0 0 0 0 0 0.2236 0.7705 -2.5933 H 0 0 0 0 0 0 -0.2592 -0.4832 -0.2593 H 0 0 0 0 0 0 0.4051 0.9958 0.4054 H 0 0 0 0 0 0 -1.1142 -0.2325 2.0114 H 0 0 0 0 0 0 -1.5828 1.4296 1.7381 H 0 0 0 0 0 0 -3.5215 -0.4795 2.8420 H 0 0 0 0 0 0 -5.8037 -1.1585 2.1663 H 0 0 0 0 0 0 -6.4870 -1.0531 -0.2188 H 0 0 0 0 0 0 -4.8901 -0.2769 -1.9415 H 0 0 0 0 0 0 -2.8469 1.1749 -2.3077 H 0 0 0 0 0 0 -1.9665 -0.3383 -2.1775 H 0 0 0 0 0 0 -1.1315 1.2729 -1.0565 N 0 3 2 0 0 0 -1.5099 2.1211 -0.6583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03671260 > 52_R_19_28_20_53 > 67.2807 > 0.000104154 > 1 > 52_R_19_28_20_53 > 52_R_19_28_20_53 > ZINC03671260-1483 $$$$ ZINC03677916 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 8.1892 -5.6908 4.6814 C 0 0 0 0 0 0 7.2428 -5.4639 3.5000 C 0 0 0 0 0 0 7.9004 -4.6717 2.5197 O 0 0 0 0 0 0 7.2466 -4.3632 1.3826 C 0 0 0 0 0 0 6.0846 -4.6654 1.1351 O 0 0 0 0 0 0 8.1230 -3.5460 0.4051 C 0 0 1 0 0 0 9.2784 -4.4486 -0.0899 C 0 0 0 0 0 0 7.3229 -2.8918 -0.7368 C 0 0 0 0 0 0 7.6526 -3.0815 -2.0994 C 0 0 0 0 0 0 6.9283 -2.4259 -3.1129 C 0 0 0 0 0 0 5.8532 -1.5567 -2.8027 C 0 0 0 0 0 0 5.5059 -1.3752 -1.4375 C 0 0 0 0 0 0 6.2433 -2.0292 -0.4340 C 0 0 0 0 0 0 4.4960 -0.5595 -0.9819 O 0 0 0 0 0 0 3.2801 -0.5196 -1.7214 C 0 0 0 0 0 0 2.1200 -0.0840 -0.8469 C 0 0 0 0 0 0 0.8927 -0.7790 -0.8900 C 0 0 0 0 0 0 -0.1863 -0.3609 -0.0862 C 0 0 0 0 0 0 -0.0441 0.7564 0.7593 C 0 0 0 0 0 0 1.1767 1.4574 0.7997 C 0 0 0 0 0 0 2.2558 1.0387 -0.0035 C 0 0 0 0 0 0 5.1545 -0.8617 -3.7666 O 0 0 0 0 0 0 5.4434 -1.1001 -5.1372 C 0 0 0 0 0 0 9.3381 -1.9167 0.6644 H 0 0 0 0 0 0 7.9181 -1.8639 1.5052 H 0 0 0 0 0 0 9.0960 -6.2102 4.3700 H 0 0 0 0 0 0 8.4790 -4.7497 5.1488 H 0 0 0 0 0 0 7.7079 -6.3023 5.4457 H 0 0 0 0 0 0 6.3332 -4.9642 3.8376 H 0 0 0 0 0 0 6.9471 -6.4217 3.0679 H 0 0 0 0 0 0 10.0009 -3.9006 -0.6962 H 0 0 0 0 0 0 9.8344 -4.9031 0.7322 H 0 0 0 0 0 0 8.8976 -5.2729 -0.6967 H 0 0 0 0 0 0 8.4596 -3.7279 -2.4120 H 0 0 0 0 0 0 7.2280 -2.6014 -4.1353 H 0 0 0 0 0 0 5.9288 -1.8640 0.5863 H 0 0 0 0 0 0 3.0611 -1.4937 -2.1631 H 0 0 0 0 0 0 3.3608 0.2055 -2.5314 H 0 0 0 0 0 0 0.7723 -1.6337 -1.5397 H 0 0 0 0 0 0 -1.1254 -0.8945 -0.1213 H 0 0 0 0 0 0 -0.8738 1.0791 1.3723 H 0 0 0 0 0 0 1.2826 2.3191 1.4429 H 0 0 0 0 0 0 3.1893 1.5816 0.0238 H 0 0 0 0 0 0 5.2932 -2.1476 -5.4022 H 0 0 0 0 0 0 4.7685 -0.5063 -5.7538 H 0 0 0 0 0 0 6.4625 -0.8035 -5.3885 H 0 0 0 0 0 0 8.6840 -2.4523 1.2125 N 0 3 0 0 0 0 9.1218 -2.8595 2.0268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 47 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03677916 > 6_R_47_4_8_7 > 8.26972 > 0.000106844 > 1 > 6_R_47_4_8_7 > 6_R_47_4_8_7 > ZINC03677916-1484 $$$$ ZINC03677917 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 6.8773 -3.4907 -2.2536 C 0 0 0 0 0 0 5.5618 -2.7479 -2.4994 C 0 0 0 0 0 0 4.6328 -3.0928 -1.4800 O 0 0 0 0 0 0 3.3966 -2.5577 -1.5140 C 0 0 0 0 0 0 3.0088 -1.7345 -2.3354 O 0 0 0 0 0 0 2.4995 -3.0795 -0.3676 C 0 0 2 0 0 0 2.2344 -4.5865 -0.5992 C 0 0 0 0 0 0 1.2147 -2.2538 -0.1687 C 0 0 0 0 0 0 -0.0719 -2.8422 -0.1647 C 0 0 0 0 0 0 -1.2192 -2.0613 0.0707 C 0 0 0 0 0 0 -1.1231 -0.6687 0.3133 C 0 0 0 0 0 0 0.1642 -0.0687 0.2936 C 0 0 0 0 0 0 1.3034 -0.8617 0.0660 C 0 0 0 0 0 0 0.4168 1.2648 0.5194 O 0 0 0 0 0 0 -0.4878 2.2207 -0.0237 C 0 0 0 0 0 0 0.1830 3.5685 -0.2071 C 0 0 0 0 0 0 0.0144 4.2931 -1.4062 C 0 0 0 0 0 0 0.6280 5.5514 -1.5652 C 0 0 0 0 0 0 1.4078 6.0922 -0.5246 C 0 0 0 0 0 0 1.5724 5.3756 0.6766 C 0 0 0 0 0 0 0.9595 4.1171 0.8352 C 0 0 0 0 0 0 -2.2205 0.1165 0.5952 O 0 0 0 0 0 0 -3.5174 -0.4610 0.5370 C 0 0 0 0 0 0 3.4437 -1.9298 0.9992 H 0 0 0 0 0 0 2.8170 -3.3150 1.6429 H 0 0 0 0 0 0 7.6057 -3.2459 -3.0278 H 0 0 0 0 0 0 7.3163 -3.2205 -1.2931 H 0 0 0 0 0 0 6.7327 -4.5713 -2.2704 H 0 0 0 0 0 0 5.1580 -3.0154 -3.4775 H 0 0 0 0 0 0 5.7332 -1.6701 -2.5014 H 0 0 0 0 0 0 1.6370 -4.7440 -1.4998 H 0 0 0 0 0 0 3.1554 -5.1558 -0.7377 H 0 0 0 0 0 0 1.7004 -5.0455 0.2339 H 0 0 0 0 0 0 -0.2233 -3.8970 -0.3408 H 0 0 0 0 0 0 -2.1749 -2.5638 0.0698 H 0 0 0 0 0 0 2.2557 -0.3516 0.0508 H 0 0 0 0 0 0 -0.8891 1.8775 -0.9793 H 0 0 0 0 0 0 -1.3254 2.3696 0.6579 H 0 0 0 0 0 0 -0.5866 3.8890 -2.2079 H 0 0 0 0 0 0 0.4970 6.1046 -2.4843 H 0 0 0 0 0 0 1.8745 7.0595 -0.6459 H 0 0 0 0 0 0 2.1645 5.7946 1.4775 H 0 0 0 0 0 0 1.0813 3.5719 1.7598 H 0 0 0 0 0 0 -3.6420 -1.2409 1.2892 H 0 0 0 0 0 0 -4.2617 0.3096 0.7385 H 0 0 0 0 0 0 -3.7297 -0.8710 -0.4514 H 0 0 0 0 0 0 3.3022 -2.9184 0.8540 N 0 3 0 0 0 0 4.1958 -3.3641 0.7004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 47 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03677917 > 6_S_47_4_8_7 > 8.26972 > 8.80525e-05 > 1 > 6_S_47_4_8_7 > 6_S_47_4_8_7 > ZINC03677917-1485 $$$$ ZINC03680829 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.4596 7.6168 1.3163 C 0 0 0 0 0 0 0.2275 7.2945 -0.0117 C 0 0 0 0 0 0 0.5856 5.9215 0.0022 O 0 0 0 0 0 0 1.0723 5.3618 -1.1612 C 0 0 0 0 0 0 1.5493 6.1254 -2.2559 C 0 0 0 0 0 0 2.0302 5.4897 -3.4165 C 0 0 0 0 0 0 2.0399 4.0860 -3.4993 C 0 0 0 0 0 0 1.5699 3.3189 -2.4180 C 0 0 0 0 0 0 1.0927 3.9490 -1.2487 C 0 0 0 0 0 0 0.5608 3.1050 -0.0967 C 0 0 1 0 0 0 0.8183 3.5898 0.8458 H 0 0 0 0 0 0 -0.9106 2.8552 -0.0979 C 0 0 0 0 0 0 -1.1398 1.5493 0.0592 C 0 0 0 0 0 0 0.0367 0.8242 0.1408 N 0 0 0 0 0 0 1.1065 1.7844 -0.0582 O 0 0 0 0 0 0 -2.4261 0.8312 -0.0085 C 0 0 0 0 0 0 -2.7186 -0.1408 0.9673 C 0 0 0 0 0 0 -3.9433 -0.8350 0.9326 C 0 0 0 0 0 0 -4.8996 -0.5750 -0.0784 C 0 0 0 0 0 0 -4.5893 0.3996 -1.0571 C 0 0 0 0 0 0 -3.3654 1.0949 -1.0261 C 0 0 0 0 0 0 -6.0823 -1.2436 -0.1092 N 0 0 0 0 0 0 -7.2161 -0.8102 -0.9226 C 0 0 0 0 0 0 -6.3283 -2.4572 0.6663 C 0 0 0 0 0 0 -1.9270 3.8876 -0.2867 C 0 0 0 0 0 0 -2.1970 4.3783 -1.3845 O 0 0 0 0 0 0 -2.6149 4.2293 0.8326 N 0 0 0 0 0 0 -3.7666 5.1303 0.7294 C 0 0 0 0 0 0 -2.2688 3.7921 2.1915 C 0 0 0 0 0 0 -1.3483 7.0017 1.4546 H 0 0 0 0 0 0 0.2100 7.4309 2.1561 H 0 0 0 0 0 0 -0.7649 8.6624 1.3541 H 0 0 0 0 0 0 1.1142 7.9194 -0.1263 H 0 0 0 0 0 0 -0.4517 7.5035 -0.8401 H 0 0 0 0 0 0 1.5582 7.2037 -2.2292 H 0 0 0 0 0 0 2.3898 6.0812 -4.2455 H 0 0 0 0 0 0 2.4048 3.5974 -4.3911 H 0 0 0 0 0 0 1.5735 2.2411 -2.4860 H 0 0 0 0 0 0 0.1373 0.0863 -0.5442 H 0 0 0 0 0 0 -2.0081 -0.3507 1.7537 H 0 0 0 0 0 0 -4.1367 -1.5619 1.7060 H 0 0 0 0 0 0 -5.2781 0.6242 -1.8566 H 0 0 0 0 0 0 -3.1541 1.8241 -1.7953 H 0 0 0 0 0 0 -7.0561 -1.0709 -1.9696 H 0 0 0 0 0 0 -8.1514 -1.2696 -0.6006 H 0 0 0 0 0 0 -7.3527 0.2700 -0.8536 H 0 0 0 0 0 0 -6.5102 -2.2107 1.7131 H 0 0 0 0 0 0 -7.1916 -3.0119 0.2965 H 0 0 0 0 0 0 -5.4720 -3.1311 0.6142 H 0 0 0 0 0 0 -4.4556 4.7832 -0.0428 H 0 0 0 0 0 0 -4.3363 5.2011 1.6557 H 0 0 0 0 0 0 -3.4387 6.1335 0.4548 H 0 0 0 0 0 0 -1.1961 3.8703 2.3742 H 0 0 0 0 0 0 -2.7558 4.3952 2.9578 H 0 0 0 0 0 0 -2.5700 2.7554 2.3463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03680829 > 10_S_15_12_9_11 > 45.2288 > 8.65758e-05 > 1 > 10_S_15_12_9_11 > 10_S_15_12_9_11 > ZINC03680829-1486 $$$$ ZINC03681267 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.8711 0.6490 -2.4398 C 0 0 0 0 0 0 -3.4050 0.6984 -2.0068 C 0 0 0 0 0 0 -3.2260 1.8422 -1.1849 O 0 0 0 0 0 0 -1.9648 2.1100 -0.6879 C 0 0 0 0 0 0 -0.8360 1.2856 -0.9281 C 0 0 0 0 0 0 0.4259 1.6252 -0.4033 C 0 0 0 0 0 0 0.5799 2.7894 0.3701 C 0 0 0 0 0 0 -0.5307 3.6152 0.6185 C 0 0 0 0 0 0 -1.7972 3.2817 0.0919 C 0 0 0 0 0 0 -2.9511 4.1655 0.3557 C 0 0 0 0 0 0 -3.0282 5.4912 0.2182 C 0 0 0 0 0 0 -4.3786 5.9609 0.6413 C 0 0 1 0 0 0 -4.8778 6.4345 -0.2051 H 0 0 0 0 0 0 -5.0556 4.7382 0.9428 O 0 0 0 0 0 0 -4.1154 3.6336 0.8790 N 0 0 0 0 0 0 -4.3705 6.9164 1.8266 C 0 0 0 0 0 0 -4.3648 6.4165 3.1466 C 0 0 0 0 0 0 -4.3416 7.3014 4.2422 C 0 0 0 0 0 0 -4.3178 8.6922 4.0233 C 0 0 0 0 0 0 -4.3149 9.1969 2.7087 C 0 0 0 0 0 0 -4.3398 8.3115 1.6133 C 0 0 0 0 0 0 -2.0068 6.3639 -0.3554 C 0 0 0 0 0 0 -1.3997 7.2115 0.2992 O 0 0 0 0 0 0 -1.7343 6.1603 -1.6715 N 0 0 0 0 0 0 -0.6121 6.8622 -2.3003 C 0 0 0 0 0 0 -2.5290 5.3337 -2.5904 C 0 0 0 0 0 0 -5.0601 -0.2135 -3.0790 H 0 0 0 0 0 0 -5.5321 0.5764 -1.5759 H 0 0 0 0 0 0 -5.1442 1.5453 -2.9971 H 0 0 0 0 0 0 -2.7640 0.7570 -2.8879 H 0 0 0 0 0 0 -3.1535 -0.2101 -1.4572 H 0 0 0 0 0 0 -0.9084 0.3831 -1.5147 H 0 0 0 0 0 0 1.2781 0.9886 -0.5928 H 0 0 0 0 0 0 1.5470 3.0485 0.7769 H 0 0 0 0 0 0 -0.4086 4.5036 1.2225 H 0 0 0 0 0 0 -4.5140 2.8868 0.3217 H 0 0 0 0 0 0 -4.3774 5.3493 3.3172 H 0 0 0 0 0 0 -4.3384 6.9114 5.2494 H 0 0 0 0 0 0 -4.2960 9.3711 4.8632 H 0 0 0 0 0 0 -4.2872 10.2634 2.5398 H 0 0 0 0 0 0 -4.3246 8.7071 0.6085 H 0 0 0 0 0 0 0.2768 6.8247 -1.6675 H 0 0 0 0 0 0 -0.3362 6.4262 -3.2607 H 0 0 0 0 0 0 -0.8652 7.9109 -2.4605 H 0 0 0 0 0 0 -3.5891 5.3211 -2.3345 H 0 0 0 0 0 0 -2.4670 5.7046 -3.6138 H 0 0 0 0 0 0 -2.1641 4.3066 -2.5888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03681267 > 12_S_14_11_16_13 > 52.8108 > 0.000107272 > 1 > 12_S_14_11_16_13 > 12_S_14_11_16_13 > ZINC03681267-1487 $$$$ ZINC03681275 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.8951 9.1201 -1.3345 C 0 0 0 0 0 0 4.3528 9.3505 0.0767 C 0 0 0 0 0 0 2.9736 9.0164 0.0761 O 0 0 0 0 0 0 2.3307 8.9298 1.2931 C 0 0 0 0 0 0 2.8042 9.5639 2.4689 C 0 0 0 0 0 0 2.1033 9.4356 3.6833 C 0 0 0 0 0 0 0.9234 8.6725 3.7390 C 0 0 0 0 0 0 0.4439 8.0415 2.5769 C 0 0 0 0 0 0 1.1364 8.1732 1.3540 C 0 0 0 0 0 0 0.6194 7.4573 0.1125 C 0 0 1 0 0 0 0.8483 8.0519 -0.7726 H 0 0 0 0 0 0 1.1544 6.0780 -0.0807 C 0 0 0 0 0 0 0.1426 5.2106 -0.1459 C 0 0 0 0 0 0 -1.0804 5.8271 0.0458 N 0 0 0 0 0 0 -0.7960 7.2476 0.1414 O 0 0 0 0 0 0 0.2047 3.7441 -0.3078 C 0 0 0 0 0 0 1.0467 2.9844 0.5326 C 0 0 0 0 0 0 1.1219 1.5881 0.3848 C 0 0 0 0 0 0 0.3518 0.9474 -0.6021 C 0 0 0 0 0 0 -0.4929 1.7002 -1.4406 C 0 0 0 0 0 0 -0.5772 3.1095 -1.3047 C 0 0 0 0 0 0 -1.3753 3.9080 -2.1014 O 0 0 0 0 0 0 -2.1219 3.2988 -3.1440 C 0 0 0 0 0 0 -2.8826 4.3974 -3.8882 C 0 0 0 0 0 0 2.5702 5.7593 -0.2488 C 0 0 0 0 0 0 3.3764 5.7422 0.6829 O 0 0 0 0 0 0 2.9376 5.4081 -1.5087 N 0 0 0 0 0 0 4.2790 4.8711 -1.7541 C 0 0 0 0 0 0 2.1031 5.5721 -2.7066 C 0 0 0 0 0 0 5.9583 9.3538 -1.3872 H 0 0 0 0 0 0 4.7637 8.0811 -1.6348 H 0 0 0 0 0 0 4.3753 9.7471 -2.0590 H 0 0 0 0 0 0 4.4923 10.3951 0.3574 H 0 0 0 0 0 0 4.8974 8.7266 0.7879 H 0 0 0 0 0 0 3.7042 10.1584 2.4623 H 0 0 0 0 0 0 2.4738 9.9214 4.5738 H 0 0 0 0 0 0 0.3869 8.5678 4.6708 H 0 0 0 0 0 0 -0.4585 7.4487 2.6214 H 0 0 0 0 0 0 -1.7499 5.6694 -0.6981 H 0 0 0 0 0 0 1.6338 3.4716 1.2989 H 0 0 0 0 0 0 1.7675 1.0111 1.0313 H 0 0 0 0 0 0 0.4070 -0.1257 -0.7151 H 0 0 0 0 0 0 -1.0669 1.1677 -2.1828 H 0 0 0 0 0 0 -1.4578 2.7790 -3.8363 H 0 0 0 0 0 0 -2.8286 2.5750 -2.7350 H 0 0 0 0 0 0 -3.4713 3.9796 -4.7050 H 0 0 0 0 0 0 -3.5642 4.9233 -3.2194 H 0 0 0 0 0 0 -2.1952 5.1303 -4.3113 H 0 0 0 0 0 0 4.5303 4.1056 -1.0175 H 0 0 0 0 0 0 4.3709 4.4078 -2.7364 H 0 0 0 0 0 0 5.0245 5.6630 -1.6787 H 0 0 0 0 0 0 1.5235 6.4956 -2.6770 H 0 0 0 0 0 0 2.7030 5.6168 -3.6158 H 0 0 0 0 0 0 1.4109 4.7358 -2.8068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03681275 > 10_S_15_12_9_11 > 51.357 > 6.40594e-05 > 1 > 10_S_15_12_9_11 > 10_S_15_12_9_11 > ZINC03681275-1488 $$$$ ZINC03681474 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.3635 4.4635 -4.3817 C 0 0 0 0 0 0 -1.8161 3.3435 -3.4955 C 0 0 0 0 0 0 -1.1930 3.9384 -2.3669 O 0 0 0 0 0 0 -0.5993 3.1161 -1.4284 C 0 0 0 0 0 0 -0.6039 1.7002 -1.5107 C 0 0 0 0 0 0 0.0331 0.9218 -0.5250 C 0 0 0 0 0 0 0.6811 1.5434 0.5572 C 0 0 0 0 0 0 0.6919 2.9461 0.6530 C 0 0 0 0 0 0 0.0584 3.7311 -0.3342 C 0 0 0 0 0 0 0.0849 5.2035 -0.2239 C 0 0 0 0 0 0 1.1357 5.9981 -0.0119 C 0 0 0 0 0 0 0.6861 7.4201 0.0569 C 0 0 1 0 0 0 1.0844 7.9701 -0.7938 H 0 0 0 0 0 0 -0.7232 7.3129 -0.1679 O 0 0 0 0 0 0 -1.1003 5.9140 -0.2591 N 0 0 0 0 0 0 1.0133 8.1357 1.3680 C 0 0 0 0 0 0 0.0951 8.0128 2.4348 C 0 0 0 0 0 0 0.3309 8.6415 3.6694 C 0 0 0 0 0 0 1.4975 9.4010 3.8555 C 0 0 0 0 0 0 2.4340 9.5263 2.8105 C 0 0 0 0 0 0 2.2059 8.8915 1.5583 C 0 0 0 0 0 0 3.1860 9.0341 0.5438 C 0 0 0 0 0 0 4.3520 9.7913 0.7661 C 0 0 0 0 0 0 4.5605 10.4200 2.0058 C 0 0 0 0 0 0 3.6027 10.2859 3.0262 C 0 0 0 0 0 0 2.5304 5.5731 0.0599 C 0 0 0 0 0 0 3.1751 5.5498 1.1082 O 0 0 0 0 0 0 3.0722 5.1591 -1.1155 N 0 0 0 0 0 0 4.4200 4.5839 -1.1330 C 0 0 0 0 0 0 2.4376 5.2895 -2.4345 C 0 0 0 0 0 0 -1.5633 5.1255 -4.7133 H 0 0 0 0 0 0 -2.8507 4.0567 -5.2679 H 0 0 0 0 0 0 -3.0961 5.0655 -3.8438 H 0 0 0 0 0 0 -1.0966 2.7479 -4.0595 H 0 0 0 0 0 0 -2.6326 2.6912 -3.1815 H 0 0 0 0 0 0 -1.0898 1.1816 -2.3224 H 0 0 0 0 0 0 0.0223 -0.1561 -0.5983 H 0 0 0 0 0 0 1.1670 0.9469 1.3162 H 0 0 0 0 0 0 1.1835 3.4188 1.4922 H 0 0 0 0 0 0 -1.6507 5.7686 -1.0975 H 0 0 0 0 0 0 -0.8044 7.4282 2.3039 H 0 0 0 0 0 0 -0.3837 8.5390 4.4728 H 0 0 0 0 0 0 1.6729 9.8808 4.8070 H 0 0 0 0 0 0 3.0807 8.5621 -0.4186 H 0 0 0 0 0 0 5.0906 9.8858 -0.0163 H 0 0 0 0 0 0 5.4561 10.9993 2.1768 H 0 0 0 0 0 0 3.7715 10.7658 3.9790 H 0 0 0 0 0 0 4.5471 3.8611 -0.3247 H 0 0 0 0 0 0 4.6383 4.0590 -2.0632 H 0 0 0 0 0 0 5.1656 5.3686 -0.9997 H 0 0 0 0 0 0 1.8794 6.2210 -2.5344 H 0 0 0 0 0 0 3.1730 5.2863 -3.2394 H 0 0 0 0 0 0 1.7528 4.4595 -2.6101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03681474 > 12_S_14_11_16_13 > 58.6665 > 6.05296e-05 > 1 > 12_S_14_11_16_13 > 12_S_14_11_16_13 > ZINC03681474-1489 $$$$ ZINC03683252 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.7862 5.5283 -0.9830 C 0 0 0 0 0 0 -2.7007 5.0741 -0.1849 O 0 0 0 0 0 0 -1.9843 6.0064 0.5399 C 0 0 0 0 0 0 -2.1677 7.4058 0.4078 C 0 0 0 0 0 0 -1.3811 8.3039 1.1524 C 0 0 0 0 0 0 -0.3991 7.8173 2.0321 C 0 0 0 0 0 0 -0.2074 6.4309 2.1712 C 0 0 0 0 0 0 -1.0054 5.5199 1.4421 C 0 0 0 0 0 0 -0.8005 4.0668 1.5464 C 0 0 0 0 0 0 0.3203 3.4439 1.9506 C 0 0 0 0 0 0 0.4522 1.9368 1.9760 C 0 0 0 0 0 0 0.0348 0.0698 0.3693 C 0 0 0 0 0 0 -0.0421 -0.2605 -1.1416 C 0 0 2 0 0 0 -0.3221 -1.3118 -1.2357 H 0 0 0 0 0 0 1.3139 -0.0540 -1.8171 C 0 0 0 0 0 0 1.6925 1.4138 -1.6080 C 0 0 2 0 0 0 2.6563 1.5861 -2.0922 H 0 0 0 0 0 0 1.8280 1.6901 -0.0955 C 0 0 0 0 0 0 0.6629 2.3564 -2.2370 C 0 0 0 0 0 0 1.0269 3.5552 -2.7299 C 0 0 0 0 0 0 0.0177 4.4398 -3.2565 C 0 0 0 0 0 0 -1.2776 4.0780 -3.2404 C 0 0 0 0 0 0 -1.7048 2.7830 -2.7140 C 0 0 0 0 0 0 -2.8883 2.4525 -2.6780 O 0 0 0 0 0 0 -0.7094 1.9549 -2.2591 N 0 0 0 0 0 0 -1.1075 0.5749 -1.8817 C 0 0 0 0 0 0 -4.2905 4.6701 -1.4275 H 0 0 0 0 0 0 -4.5227 6.0702 -0.3879 H 0 0 0 0 0 0 -3.4416 6.1643 -1.7994 H 0 0 0 0 0 0 -2.9031 7.8211 -0.2644 H 0 0 0 0 0 0 -1.5305 9.3692 1.0454 H 0 0 0 0 0 0 0.2041 8.5098 2.6025 H 0 0 0 0 0 0 0.5459 6.0836 2.8616 H 0 0 0 0 0 0 -1.6556 3.4653 1.2694 H 0 0 0 0 0 0 1.1895 4.0143 2.2493 H 0 0 0 0 0 0 -0.4295 1.5303 2.4754 H 0 0 0 0 0 0 1.3236 1.6292 2.5571 H 0 0 0 0 0 0 0.7005 -0.6324 0.8752 H 0 0 0 0 0 0 -0.9506 -0.0536 0.8225 H 0 0 0 0 0 0 2.0688 -0.7180 -1.3917 H 0 0 0 0 0 0 1.2587 -0.2918 -2.8817 H 0 0 0 0 0 0 2.1519 2.7218 0.0530 H 0 0 0 0 0 0 2.5992 1.0559 0.3460 H 0 0 0 0 0 0 2.0606 3.8754 -2.7176 H 0 0 0 0 0 0 0.3000 5.4021 -3.6615 H 0 0 0 0 0 0 -2.0272 4.7487 -3.6342 H 0 0 0 0 0 0 -1.3646 0.0613 -2.8110 H 0 0 0 0 0 0 -2.0276 0.5804 -1.2926 H 0 0 0 0 0 0 0.5240 1.4561 0.5761 N 0 3 2 0 0 0 -0.1314 2.0401 0.0734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03683252 > 13_R_12_26_15_14 > 16_R_19_18_15_17 > 49_R_18_12_11_50 > 68.6688 > 0.000129398 > 1 > 13_R_12_26_15_14 > 16_R_19_18_15_17 > 49_R_18_12_11_50 > 13_R_12_26_15_14 > 16_R_19_18_15_17 > 49_R_18_12_11_50 > ZINC03683252-1490 $$$$ ZINC03683294 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 7.4787 1.7794 -5.3787 C 0 0 0 0 0 0 6.9777 1.1147 -4.3261 C 0 0 0 0 0 0 6.0998 1.7379 -3.2548 C 0 0 1 0 0 0 5.9742 2.7878 -3.5298 H 0 0 0 0 0 0 4.6883 1.0835 -3.1920 C 0 0 0 0 0 0 5.1753 -0.1680 -1.1706 C 0 0 0 0 0 0 6.6612 0.2658 -1.2765 C 0 0 0 0 0 0 6.7457 1.7015 -1.8448 C 0 0 2 0 0 0 7.7795 2.0531 -1.8735 H 0 0 0 0 0 0 5.8916 2.5953 -0.9170 C 0 0 0 0 0 0 4.3934 2.1805 -1.0239 C 0 0 2 0 0 0 3.8956 2.9210 -1.6501 H 0 0 0 0 0 0 3.6604 2.1640 0.3453 C 0 0 2 0 0 0 4.2510 1.5329 1.0115 H 0 0 0 0 0 0 2.2671 1.5462 0.2411 C 0 0 0 0 0 0 2.0742 0.2761 0.8210 C 0 0 0 0 0 0 0.8295 -0.3550 0.6887 C 0 0 0 0 0 0 -0.1723 0.1782 -0.0220 N 0 0 0 0 0 0 -0.0316 1.3989 -0.5678 C 0 0 0 0 0 0 1.1830 2.1383 -0.4657 C 0 0 0 0 0 0 1.2605 3.4251 -1.0592 C 0 0 0 0 0 0 0.1664 3.9562 -1.7655 C 0 0 0 0 0 0 -1.0202 3.2156 -1.8853 C 0 0 0 0 0 0 -1.1071 1.9470 -1.2873 C 0 0 0 0 0 0 3.6346 3.4772 0.8648 O 0 0 0 0 0 0 3.6395 3.6652 2.1927 C 0 0 0 0 0 0 3.7134 2.7570 3.0199 O 0 0 0 0 0 0 3.5623 5.0763 2.5532 C 0 0 0 0 0 0 3.5386 5.6798 3.7812 C 0 0 0 0 0 0 3.4553 7.0806 3.5454 C 0 0 0 0 0 0 3.4342 7.2338 2.1886 C 0 0 0 0 0 0 3.5000 6.0228 1.5684 O 0 0 0 0 0 0 7.2857 2.8313 -5.5368 H 0 0 0 0 0 0 8.1001 1.2777 -6.1084 H 0 0 0 0 0 0 7.2107 0.0636 -4.2246 H 0 0 0 0 0 0 4.6716 0.1251 -3.7153 H 0 0 0 0 0 0 3.9576 1.7141 -3.7022 H 0 0 0 0 0 0 5.0251 -1.1180 -1.6873 H 0 0 0 0 0 0 4.9063 -0.3515 -0.1300 H 0 0 0 0 0 0 7.2176 -0.4292 -1.9074 H 0 0 0 0 0 0 7.1390 0.2165 -0.2962 H 0 0 0 0 0 0 6.0076 3.6487 -1.1802 H 0 0 0 0 0 0 6.2536 2.5101 0.1098 H 0 0 0 0 0 0 2.8395 -0.2085 1.4139 H 0 0 0 0 0 0 0.6429 -1.3203 1.1384 H 0 0 0 0 0 0 2.1277 4.0598 -0.9710 H 0 0 0 0 0 0 0.2246 4.9450 -2.2041 H 0 0 0 0 0 0 -1.8676 3.6237 -2.4201 H 0 0 0 0 0 0 -2.0237 1.3800 -1.3639 H 0 0 0 0 0 0 3.5749 5.1694 4.7336 H 0 0 0 0 0 0 3.4141 7.8763 4.2764 H 0 0 0 0 0 0 3.3770 8.0922 1.5333 H 0 0 0 0 0 0 4.2939 0.8799 -1.7674 N 0 3 1 0 0 0 3.3325 0.5579 -1.7443 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03683294 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_R_53_13_10_12 > 13_S_25_11_15_14 > 53_R_11_5_6_54 > 43.2009 > 6.45887e-05 > 1 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_R_53_13_10_12 > 13_S_25_11_15_14 > 53_R_11_5_6_54 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_R_53_13_10_12 > 13_S_25_11_15_14 > 53_R_11_5_6_54 > ZINC03683294-1491 $$$$ ZINC03683922 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -4.2779 -0.5460 2.5570 C 0 0 0 0 0 0 -5.0922 0.7018 0.6169 C 0 0 0 0 0 0 -2.6499 0.5393 1.0535 C 0 0 0 0 0 0 -2.0655 0.5867 -0.3883 C 0 0 0 0 0 0 -0.9343 1.5172 -0.5324 N 0 0 0 0 0 0 -1.2208 2.8444 -1.0886 C 0 0 0 0 0 0 -2.4935 3.4870 -0.5661 C 0 0 0 0 0 0 -3.6609 3.5028 -1.3606 C 0 0 0 0 0 0 -4.8453 4.0797 -0.8633 C 0 0 0 0 0 0 -4.8669 4.6443 0.4261 C 0 0 0 0 0 0 -3.7013 4.6430 1.2153 C 0 0 0 0 0 0 -2.5141 4.0714 0.7192 C 0 0 0 0 0 0 0.3582 1.1058 -0.4718 C 0 0 0 0 0 0 1.1463 1.1508 0.7149 C 0 0 0 0 0 0 2.5148 0.7451 0.6544 C 0 0 0 0 0 0 3.0274 0.3160 -0.5904 C 0 0 0 0 0 0 2.2023 0.2790 -1.7277 C 0 0 0 0 0 0 3.3562 0.7494 1.7212 N 0 0 0 0 0 0 3.0622 0.0965 2.9959 C 0 0 0 0 0 0 4.7288 1.2443 1.6294 C 0 0 0 0 0 0 0.5255 1.6340 1.9460 C 0 0 0 0 0 0 0.0010 2.0071 2.9060 N 0 0 0 0 0 0 -4.3263 0.3118 3.2312 H 0 0 0 0 0 0 -5.2343 -1.0695 2.6158 H 0 0 0 0 0 0 -3.5158 -1.2289 2.9367 H 0 0 0 0 0 0 -4.9549 0.9254 -0.4409 H 0 0 0 0 0 0 -6.0480 0.1819 0.7078 H 0 0 0 0 0 0 -5.1820 1.6506 1.1502 H 0 0 0 0 0 0 -1.9384 0.0074 1.6876 H 0 0 0 0 0 0 -2.7327 1.5375 1.4834 H 0 0 0 0 0 0 -2.8319 0.8661 -1.1109 H 0 0 0 0 0 0 -1.7411 -0.4124 -0.6853 H 0 0 0 0 0 0 -0.3894 3.5198 -0.8754 H 0 0 0 0 0 0 -1.2738 2.7727 -2.1763 H 0 0 0 0 0 0 -3.6583 3.0961 -2.3630 H 0 0 0 0 0 0 -5.7351 4.1158 -1.4784 H 0 0 0 0 0 0 -5.7708 5.1090 0.7985 H 0 0 0 0 0 0 -3.7151 5.1066 2.1932 H 0 0 0 0 0 0 -1.6243 4.1003 1.3341 H 0 0 0 0 0 0 4.0598 -0.0028 -0.6747 H 0 0 0 0 0 0 2.5491 -0.0428 -2.7052 H 0 0 0 0 0 0 3.9305 -0.4567 3.3600 H 0 0 0 0 0 0 2.8002 0.8338 3.7571 H 0 0 0 0 0 0 2.2406 -0.6154 2.9092 H 0 0 0 0 0 0 4.8366 1.9925 0.8421 H 0 0 0 0 0 0 5.0367 1.7143 2.5656 H 0 0 0 0 0 0 5.4247 0.4291 1.4233 H 0 0 0 0 0 0 -3.9830 -0.1243 1.1630 N 0 3 0 0 0 0 -3.9628 -0.9815 0.6249 H 0 0 0 0 0 0 0.9110 0.6670 -1.6272 N 0 3 0 0 0 0 0.3538 0.6446 -2.4872 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 48 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 50 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 3 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03683922 > 141.152 > 7.66612e-05 > 1 > ZINC03683922-1492 $$$$ ZINC03684161 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.8452 1.1004 -1.0907 C 0 0 0 0 0 0 -0.8117 0.6865 -0.0421 C 0 0 0 0 0 0 -1.1246 1.3465 1.1757 O 0 0 0 0 0 0 -0.3588 1.0762 2.2897 C 0 0 0 0 0 0 0.8022 0.2636 2.2932 C 0 0 0 0 0 0 1.5252 0.0543 3.4902 C 0 0 0 0 0 0 1.0784 0.6446 4.6922 C 0 0 0 0 0 0 -0.0715 1.4542 4.6919 C 0 0 0 0 0 0 -0.7778 1.6687 3.4960 C 0 0 0 0 0 0 -1.8855 2.4559 3.4914 O 0 0 0 0 0 0 2.7841 -0.7927 3.4904 C 0 0 0 0 0 0 4.2414 0.8519 2.3244 C 0 0 0 0 0 0 5.4415 1.7985 2.4930 C 0 0 0 0 0 0 6.7166 1.0357 2.9048 C 0 0 0 0 0 0 6.4230 0.2061 4.1667 C 0 0 0 0 0 0 5.2069 -0.7158 3.9654 C 0 0 0 0 0 0 7.9319 1.9658 3.1061 C 0 0 0 0 0 0 8.2695 2.7690 1.8638 C 0 0 0 0 0 0 8.9039 2.1436 0.7693 C 0 0 0 0 0 0 9.2085 2.8840 -0.3893 C 0 0 0 0 0 0 8.8822 4.2519 -0.4578 C 0 0 0 0 0 0 8.2537 4.8806 0.6340 C 0 0 0 0 0 0 7.9487 4.1418 1.7935 C 0 0 0 0 0 0 -1.8320 2.1788 -1.2512 H 0 0 0 0 0 0 -1.6474 0.6182 -2.0483 H 0 0 0 0 0 0 -2.8524 0.8216 -0.7796 H 0 0 0 0 0 0 -0.8388 -0.3962 0.0914 H 0 0 0 0 0 0 0.1863 0.9666 -0.3821 H 0 0 0 0 0 0 1.1452 -0.2016 1.3815 H 0 0 0 0 0 0 1.5985 0.4849 5.6263 H 0 0 0 0 0 0 -0.4219 1.9112 5.6072 H 0 0 0 0 0 0 -2.2640 2.4774 2.6217 H 0 0 0 0 0 0 2.7355 -1.4562 4.3562 H 0 0 0 0 0 0 2.8154 -1.4379 2.6101 H 0 0 0 0 0 0 4.4126 0.1821 1.4795 H 0 0 0 0 0 0 3.3626 1.4489 2.0758 H 0 0 0 0 0 0 5.2124 2.5690 3.2314 H 0 0 0 0 0 0 5.6065 2.3275 1.5521 H 0 0 0 0 0 0 6.9697 0.3441 2.0985 H 0 0 0 0 0 0 6.2535 0.8686 5.0176 H 0 0 0 0 0 0 7.2972 -0.3953 4.4244 H 0 0 0 0 0 0 5.0111 -1.2541 4.8948 H 0 0 0 0 0 0 5.4329 -1.4702 3.2088 H 0 0 0 0 0 0 7.7572 2.6495 3.9386 H 0 0 0 0 0 0 8.8124 1.3819 3.3800 H 0 0 0 0 0 0 9.1669 1.0966 0.8124 H 0 0 0 0 0 0 9.6999 2.4060 -1.2249 H 0 0 0 0 0 0 9.1220 4.8213 -1.3448 H 0 0 0 0 0 0 8.0127 5.9331 0.5826 H 0 0 0 0 0 0 7.4720 4.6396 2.6257 H 0 0 0 0 0 0 4.0015 0.0559 3.5600 N 0 3 0 0 0 0 3.8210 0.7245 4.2964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03684161 > 34.6479 > 6.52029e-05 > 1 > ZINC03684161-1493 $$$$ ZINC03685858 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.1834 6.3874 1.4544 C 0 0 0 0 0 0 3.2189 5.0488 0.9682 O 0 0 0 0 0 0 3.1230 4.8525 -0.3940 C 0 0 0 0 0 0 3.2058 5.8947 -1.3463 C 0 0 0 0 0 0 3.1628 5.6346 -2.7324 C 0 0 0 0 0 0 3.0362 4.2971 -3.1812 C 0 0 0 0 0 0 2.9593 3.2514 -2.2305 C 0 0 0 0 0 0 2.9780 3.5228 -0.8440 C 0 0 0 0 0 0 2.9020 2.4008 0.1876 C 0 0 1 0 0 0 2.3145 2.7535 1.0379 H 0 0 0 0 0 0 2.1933 1.1209 -0.2796 C 0 0 0 0 0 0 0.9135 1.2049 -0.8759 C 0 0 0 0 0 0 0.2405 0.0436 -1.3015 C 0 0 0 0 0 0 0.8367 -1.2182 -1.1214 C 0 0 0 0 0 0 2.0981 -1.3170 -0.5083 C 0 0 0 0 0 0 2.7745 -0.1574 -0.0770 C 0 0 0 0 0 0 4.1225 -0.2952 0.6064 C 0 0 0 0 0 0 4.4398 0.9328 1.4675 C 0 0 0 0 0 0 0.2054 -2.3538 -1.5277 O 0 0 0 0 0 0 2.9972 4.0757 -4.5414 O 0 0 0 0 0 0 2.6179 2.7939 -5.0226 C 0 0 0 0 0 0 3.2570 6.7691 -3.6725 C 0 0 0 0 0 0 4.2177 6.7819 -4.7090 C 0 0 0 0 0 0 4.3139 7.8737 -5.5935 C 0 0 0 0 0 0 3.4481 8.9733 -5.4506 C 0 0 0 0 0 0 2.4871 8.9763 -4.4231 C 0 0 0 0 0 0 2.3950 7.8817 -3.5414 C 0 0 0 0 0 0 2.2879 6.9133 1.1189 H 0 0 0 0 0 0 3.1673 6.3776 2.5444 H 0 0 0 0 0 0 4.0665 6.9488 1.1455 H 0 0 0 0 0 0 3.3245 6.9239 -1.0409 H 0 0 0 0 0 0 2.8762 2.2284 -2.5643 H 0 0 0 0 0 0 0.4371 2.1653 -1.0202 H 0 0 0 0 0 0 -0.7331 0.1308 -1.7634 H 0 0 0 0 0 0 2.5361 -2.2961 -0.3680 H 0 0 0 0 0 0 4.1274 -1.1940 1.2268 H 0 0 0 0 0 0 4.8872 -0.4438 -0.1581 H 0 0 0 0 0 0 3.7725 0.9750 2.3308 H 0 0 0 0 0 0 5.4581 0.8701 1.8543 H 0 0 0 0 0 0 -0.6488 -2.2242 -1.9129 H 0 0 0 0 0 0 1.6569 2.4786 -4.6135 H 0 0 0 0 0 0 2.5149 2.8357 -6.1070 H 0 0 0 0 0 0 3.3746 2.0425 -4.7945 H 0 0 0 0 0 0 4.8872 5.9433 -4.8324 H 0 0 0 0 0 0 5.0507 7.8665 -6.3839 H 0 0 0 0 0 0 3.5187 9.8110 -6.1302 H 0 0 0 0 0 0 1.8179 9.8178 -4.3144 H 0 0 0 0 0 0 1.6465 7.8970 -2.7629 H 0 0 0 0 0 0 4.2796 2.1585 0.6610 N 0 3 0 0 0 0 4.5544 2.9774 1.1864 H 0 0 0 0 0 0 4.8620 2.0918 -0.1602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 49 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 49 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03685858 > 9_R_49_8_11_10 > 24.6004 > 4.76289e-05 > 1 > 9_R_49_8_11_10 > 9_R_49_8_11_10 > ZINC03685858-1494 $$$$ ZINC03696980 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.5468 1.9829 -6.3043 C 0 0 0 0 0 0 4.4589 0.6784 -5.7849 C 0 0 0 0 0 0 3.3334 0.2970 -5.0302 C 0 0 0 0 0 0 2.2871 1.2149 -4.7889 C 0 0 0 0 0 0 2.3753 2.5332 -5.3144 C 0 0 0 0 0 0 3.5088 2.9053 -6.0693 C 0 0 0 0 0 0 1.3216 3.5222 -5.1125 C 0 0 0 0 0 0 0.4858 4.3069 -4.9502 N 0 0 0 0 0 0 1.1730 0.7797 -4.0276 N 0 0 0 0 0 0 0.2815 -0.2459 -4.2915 C 0 0 0 0 0 0 -0.6327 -0.2857 -3.2760 C 0 0 0 0 0 0 -0.2364 0.7950 -2.4365 C 0 0 0 0 0 0 0.8533 1.4017 -2.8706 N 0 0 0 0 0 0 -0.8706 1.3178 -1.1824 C 0 0 0 0 0 0 0.0459 1.0853 0.0339 C 0 0 0 0 0 0 -0.4021 3.1152 1.3946 C 0 0 0 0 0 0 -1.0874 3.6462 2.6663 C 0 0 0 0 0 0 -0.5179 2.9763 3.9239 C 0 0 0 0 0 0 -0.6013 1.4497 3.7944 C 0 0 0 0 0 0 0.0740 0.9650 2.4991 C 0 0 0 0 0 0 -1.7830 -1.2503 -3.1146 C 0 0 0 0 0 0 -1.4145 -2.6539 -3.6309 C 0 0 0 0 0 0 -1.3705 -2.8056 -5.1685 C 0 0 0 0 0 0 -0.8461 -1.5942 -5.9630 C 0 0 0 0 0 0 0.3870 -1.0446 -5.4228 N 0 0 0 0 0 0 5.4106 2.2768 -6.8847 H 0 0 0 0 0 0 5.2562 -0.0294 -5.9651 H 0 0 0 0 0 0 3.2739 -0.7060 -4.6311 H 0 0 0 0 0 0 3.5848 3.9046 -6.4759 H 0 0 0 0 0 0 -1.8370 0.8381 -1.0265 H 0 0 0 0 0 0 -1.0800 2.3781 -1.3229 H 0 0 0 0 0 0 0.2004 0.0088 0.1278 H 0 0 0 0 0 0 1.0338 1.5156 -0.1445 H 0 0 0 0 0 0 0.6496 3.4098 1.3904 H 0 0 0 0 0 0 -0.8582 3.5936 0.5275 H 0 0 0 0 0 0 -2.1644 3.4773 2.6123 H 0 0 0 0 0 0 -0.9565 4.7280 2.7346 H 0 0 0 0 0 0 -1.0614 3.3111 4.8096 H 0 0 0 0 0 0 0.5200 3.2816 4.0705 H 0 0 0 0 0 0 -1.6457 1.1334 3.8162 H 0 0 0 0 0 0 -0.1274 0.9809 4.6591 H 0 0 0 0 0 0 -0.0439 -0.1176 2.4223 H 0 0 0 0 0 0 1.1478 1.1599 2.5425 H 0 0 0 0 0 0 -2.0629 -1.3371 -2.0654 H 0 0 0 0 0 0 -2.6736 -0.8910 -3.6316 H 0 0 0 0 0 0 -2.1320 -3.3791 -3.2450 H 0 0 0 0 0 0 -0.4509 -2.9469 -3.2114 H 0 0 0 0 0 0 -2.3741 -3.0320 -5.5314 H 0 0 0 0 0 0 -0.7703 -3.6833 -5.4123 H 0 0 0 0 0 0 -1.6046 -0.8092 -5.9842 H 0 0 0 0 0 0 -0.6832 -1.8810 -7.0031 H 0 0 0 0 0 0 1.1107 -0.8266 -6.0949 H 0 0 0 0 0 0 -0.5101 1.6307 1.3017 N 0 3 0 0 0 0 -1.4950 1.4053 1.3114 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 3 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03696980 > 49.1355 > 7.37796e-05 > 1 > ZINC03696980-1495 $$$$ ZINC03702344 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 2.3560 9.2678 0.3234 C 0 0 0 0 0 0 2.5265 8.8676 -1.0280 O 0 0 0 0 0 0 2.3462 7.5421 -1.3590 C 0 0 0 0 0 0 2.2545 6.5035 -0.3999 C 0 0 0 0 0 0 2.0799 5.1628 -0.8038 C 0 0 0 0 0 0 1.9932 4.8605 -2.1795 C 0 0 0 0 0 0 2.0844 5.8864 -3.1369 C 0 0 0 0 0 0 2.2662 7.2324 -2.7357 C 0 0 0 0 0 0 2.3706 8.2863 -3.6180 O 0 0 0 0 0 0 2.2225 8.0332 -5.0081 C 0 0 0 0 0 0 2.3277 9.3621 -5.7638 C 0 0 0 0 0 0 2.1878 9.1753 -7.2626 C 0 0 0 0 0 0 3.3326 8.9714 -8.0621 C 0 0 0 0 0 0 3.2007 8.7923 -9.4529 C 0 0 0 0 0 0 1.9252 8.8158 -10.0491 C 0 0 0 0 0 0 0.7808 9.0194 -9.2541 C 0 0 0 0 0 0 0.9113 9.1989 -7.8632 C 0 0 0 0 0 0 2.0224 4.0560 0.2381 C 0 0 1 0 0 0 1.8296 4.5037 1.2153 H 0 0 0 0 0 0 0.8973 3.0423 0.0059 C 0 0 0 0 0 0 -0.4047 3.5127 -0.3026 C 0 0 0 0 0 0 -1.4261 2.5708 -0.4916 C 0 0 0 0 0 0 -1.1940 1.2183 -0.3778 C 0 0 0 0 0 0 0.0764 0.7139 -0.0644 C 0 0 0 0 0 0 1.1301 1.6386 0.1343 C 0 0 0 0 0 0 2.5154 1.1124 0.4665 C 0 0 0 0 0 0 3.3989 2.1924 1.1026 C 0 0 0 0 0 0 -2.3438 0.5382 -0.6083 O 0 0 0 0 0 0 -3.3217 1.5126 -0.8733 C 0 0 0 0 0 0 -2.7294 2.7854 -0.7959 O 0 0 0 0 0 0 2.4088 10.3551 0.3832 H 0 0 0 0 0 0 1.3830 8.9644 0.7123 H 0 0 0 0 0 0 3.1446 8.8662 0.9603 H 0 0 0 0 0 0 2.3184 6.7330 0.6528 H 0 0 0 0 0 0 1.8404 3.8453 -2.5201 H 0 0 0 0 0 0 2.0078 5.6178 -4.1802 H 0 0 0 0 0 0 3.0028 7.3529 -5.3530 H 0 0 0 0 0 0 1.2532 7.5738 -5.2090 H 0 0 0 0 0 0 1.5581 10.0509 -5.4134 H 0 0 0 0 0 0 3.2843 9.8389 -5.5467 H 0 0 0 0 0 0 4.3160 8.9549 -7.6147 H 0 0 0 0 0 0 4.0786 8.6406 -10.0645 H 0 0 0 0 0 0 1.8248 8.6821 -11.1167 H 0 0 0 0 0 0 -0.1973 9.0417 -9.7128 H 0 0 0 0 0 0 0.0273 9.3574 -7.2621 H 0 0 0 0 0 0 -0.6261 4.5669 -0.3979 H 0 0 0 0 0 0 0.2263 -0.3536 0.0188 H 0 0 0 0 0 0 2.4293 0.2584 1.1418 H 0 0 0 0 0 0 2.9689 0.7335 -0.4513 H 0 0 0 0 0 0 3.0547 2.4169 2.1143 H 0 0 0 0 0 0 4.4262 1.8349 1.1888 H 0 0 0 0 0 0 -3.7336 1.3582 -1.8718 H 0 0 0 0 0 0 -4.1259 1.4354 -0.1399 H 0 0 0 0 0 0 3.3549 3.4205 0.2834 N 0 3 0 0 0 0 4.0171 4.1012 0.6256 H 0 0 0 0 0 0 3.5975 3.1889 -0.6688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 30 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC03702344 > 18_S_54_20_5_19 > 43.2104 > 0.000101613 > 1 > 18_S_54_20_5_19 > 18_S_54_20_5_19 > ZINC03702344-1496 $$$$ ZINC03703304 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.3074 1.5853 -6.6962 C 0 0 0 0 0 0 2.5867 1.7452 -5.2012 C 0 0 0 0 0 0 3.1124 3.0462 -4.9846 O 0 0 0 0 0 0 3.3692 3.4638 -3.6959 C 0 0 0 0 0 0 3.2647 2.6204 -2.5635 C 0 0 0 0 0 0 3.5348 3.1024 -1.2633 C 0 0 0 0 0 0 3.9341 4.4529 -1.1048 C 0 0 0 0 0 0 4.0418 5.2953 -2.2292 C 0 0 0 0 0 0 3.7622 4.8095 -3.5289 C 0 0 0 0 0 0 3.8492 5.5799 -4.6687 O 0 0 0 0 0 0 4.2244 6.9438 -4.5487 C 0 0 0 0 0 0 4.2305 5.0184 0.2720 C 0 0 0 0 0 0 4.5732 3.9126 1.2746 C 0 0 0 0 0 0 3.4268 2.1528 -0.0619 C 0 0 2 0 0 0 4.2507 1.4403 -0.1342 H 0 0 0 0 0 0 2.1114 1.3872 -0.0337 C 0 0 0 0 0 0 1.9838 0.0991 -0.5983 C 0 0 0 0 0 0 0.8167 -0.5739 -0.5585 N 0 0 0 0 0 0 -0.2411 0.0293 0.0372 C 0 0 0 0 0 0 -1.4849 -0.6270 0.0952 C 0 0 0 0 0 0 -2.5954 -0.0211 0.7129 C 0 0 0 0 0 0 -2.4671 1.2577 1.2837 C 0 0 0 0 0 0 -1.2285 1.9265 1.2363 C 0 0 0 0 0 0 -0.1098 1.3320 0.6201 C 0 0 0 0 0 0 1.0765 1.9971 0.5948 N 0 0 0 0 0 0 1.5881 2.3291 -7.0403 H 0 0 0 0 0 0 3.2199 1.7106 -7.2797 H 0 0 0 0 0 0 1.9007 0.5985 -6.9172 H 0 0 0 0 0 0 3.3023 0.9870 -4.8806 H 0 0 0 0 0 0 1.6614 1.6069 -4.6395 H 0 0 0 0 0 0 2.9761 1.5896 -2.6925 H 0 0 0 0 0 0 4.3404 6.3223 -2.0802 H 0 0 0 0 0 0 5.2253 7.0473 -4.1279 H 0 0 0 0 0 0 4.2358 7.4002 -5.5386 H 0 0 0 0 0 0 3.5131 7.5017 -3.9383 H 0 0 0 0 0 0 3.3599 5.5862 0.6059 H 0 0 0 0 0 0 5.0568 5.7295 0.2078 H 0 0 0 0 0 0 4.6434 4.3270 2.2815 H 0 0 0 0 0 0 5.5459 3.4755 1.0406 H 0 0 0 0 0 0 2.8108 -0.3957 -1.0887 H 0 0 0 0 0 0 -1.5849 -1.6087 -0.3446 H 0 0 0 0 0 0 -3.5465 -0.5377 0.7457 H 0 0 0 0 0 0 -3.3229 1.7249 1.7548 H 0 0 0 0 0 0 -1.1460 2.9099 1.6724 H 0 0 0 0 0 0 3.5391 2.8612 1.2314 N 0 3 0 0 0 0 2.6165 3.2636 1.3547 H 0 0 0 0 0 0 3.6730 2.1788 1.9615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 45 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03703304 > 14_R_45_16_6_15 > 51.9285 > 4.85998e-05 > 1 > 14_R_45_16_6_15 > 14_R_45_16_6_15 > ZINC03703304-1497 $$$$ ZINC03703672 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 9.5547 2.3861 -1.5296 C 0 0 0 0 0 0 10.4183 1.6405 -0.6836 O 0 0 0 0 0 0 10.1390 0.3129 -0.4452 C 0 0 0 0 0 0 9.1676 -0.4211 -1.1657 C 0 0 0 0 0 0 8.9081 -1.7814 -0.8748 C 0 0 0 0 0 0 9.6836 -2.4276 0.1291 C 0 0 0 0 0 0 10.6444 -1.6900 0.8513 C 0 0 0 0 0 0 10.8788 -0.3236 0.5742 C 0 0 0 0 0 0 11.8112 0.4418 1.2404 O 0 0 0 0 0 0 12.5129 -0.1298 2.3354 C 0 0 0 0 0 0 9.5481 -3.8677 0.4077 N 0 3 0 0 0 0 9.4127 -4.6118 -0.5623 O 0 0 0 0 0 0 9.5794 -4.2378 1.5709 O 0 5 0 0 0 0 7.8070 -2.5250 -1.6451 C 0 0 1 0 0 0 7.3612 -3.2812 -0.9967 H 0 0 0 0 0 0 6.6112 -1.6468 -2.0428 C 0 0 0 0 0 0 5.9996 -0.8154 -1.0773 C 0 0 0 0 0 0 4.8996 -0.0046 -1.4159 C 0 0 0 0 0 0 4.3782 -0.0195 -2.7312 C 0 0 0 0 0 0 4.9715 -0.8660 -3.6860 C 0 0 0 0 0 0 6.0713 -1.6826 -3.3531 C 0 0 0 0 0 0 6.6634 -2.5945 -4.4114 C 0 0 0 0 0 0 7.4460 -3.7490 -3.7772 C 0 0 0 0 0 0 3.3122 0.7393 -3.1567 O 0 0 0 0 0 0 2.6914 1.6238 -2.2301 C 0 0 0 0 0 0 1.5399 2.3906 -2.8547 C 0 0 0 0 0 0 0.7889 1.8252 -3.9078 C 0 0 0 0 0 0 -0.2908 2.5342 -4.4700 C 0 0 0 0 0 0 -0.6287 3.8095 -3.9778 C 0 0 0 0 0 0 0.1116 4.3743 -2.9215 C 0 0 0 0 0 0 1.1914 3.6652 -2.3592 C 0 0 0 0 0 0 9.8569 3.4335 -1.5152 H 0 0 0 0 0 0 9.6143 2.0425 -2.5628 H 0 0 0 0 0 0 8.5191 2.3386 -1.1894 H 0 0 0 0 0 0 8.5972 0.0696 -1.9403 H 0 0 0 0 0 0 11.2121 -2.2061 1.6119 H 0 0 0 0 0 0 13.1659 0.6242 2.7752 H 0 0 0 0 0 0 11.8305 -0.4686 3.1162 H 0 0 0 0 0 0 13.1417 -0.9619 2.0163 H 0 0 0 0 0 0 6.3720 -0.7816 -0.0624 H 0 0 0 0 0 0 4.4701 0.6212 -0.6472 H 0 0 0 0 0 0 4.5611 -0.8803 -4.6868 H 0 0 0 0 0 0 7.3048 -2.0005 -5.0649 H 0 0 0 0 0 0 5.8639 -2.9911 -5.0411 H 0 0 0 0 0 0 7.9632 -4.3232 -4.5475 H 0 0 0 0 0 0 6.7663 -4.4372 -3.2704 H 0 0 0 0 0 0 3.4254 2.3386 -1.8544 H 0 0 0 0 0 0 2.2979 1.0635 -1.3806 H 0 0 0 0 0 0 1.0393 0.8455 -4.2880 H 0 0 0 0 0 0 -0.8617 2.0995 -5.2779 H 0 0 0 0 0 0 -1.4576 4.3533 -4.4084 H 0 0 0 0 0 0 -0.1511 5.3514 -2.5417 H 0 0 0 0 0 0 1.7502 4.1056 -1.5463 H 0 0 0 0 0 0 8.4199 -3.2136 -2.8054 N 0 3 0 0 0 0 8.9845 -3.9718 -2.4383 H 0 0 0 0 0 0 9.0192 -2.5526 -3.2771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 54 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 3 11 1 13 -1 54 1 M END > ZINC03703672 > 14_R_54_5_16_15 > 29.7123 > 0.000101532 > 1 > 14_R_54_5_16_15 > 14_R_54_5_16_15 > ZINC03703672-1498 $$$$ ZINC03706354 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.6144 3.3267 2.3443 C 0 0 0 0 0 0 -6.2504 2.3924 1.3582 C 0 0 0 0 0 0 -4.8950 2.0639 1.1681 C 0 0 0 0 0 0 -3.8895 2.6617 1.9610 C 0 0 0 0 0 0 -4.2587 3.6125 2.9548 C 0 0 0 0 0 0 -5.6217 3.9336 3.1369 C 0 0 0 0 0 0 -3.2788 4.2956 3.7934 C 0 0 0 0 0 0 -2.5012 4.8358 4.4608 N 0 0 0 0 0 0 -2.5424 2.2872 1.7183 N 0 0 0 0 0 0 -1.8503 2.1997 0.5315 C 0 0 0 0 0 0 -0.5882 1.8437 0.7509 C 0 0 0 0 0 0 -0.5052 1.6858 2.1580 C 0 0 0 0 0 0 -1.6904 1.9213 2.7236 N 0 0 0 0 0 0 0.6659 1.3605 3.0341 C 0 0 0 0 0 0 0.4377 0.0425 3.7991 C 0 0 0 0 0 0 2.7933 -0.6700 4.1789 C 0 0 0 0 0 0 3.8896 -0.8499 5.2441 C 0 0 0 0 0 0 3.4521 -1.8428 6.3289 C 0 0 0 0 0 0 2.1068 -1.4120 6.9275 C 0 0 0 0 0 0 1.0457 -1.2217 5.8292 C 0 0 0 0 0 0 0.1884 1.8139 -0.5206 C 0 0 0 0 0 0 -0.9135 2.2850 -1.5371 C 0 0 0 0 0 0 -2.1623 2.4557 -0.7779 N 0 0 0 0 0 0 -7.6551 3.5814 2.4905 H 0 0 0 0 0 0 -7.0117 1.9277 0.7471 H 0 0 0 0 0 0 -4.6272 1.3426 0.4090 H 0 0 0 0 0 0 -5.9124 4.6564 3.8871 H 0 0 0 0 0 0 1.5630 1.3072 2.4178 H 0 0 0 0 0 0 0.8215 2.1826 3.7346 H 0 0 0 0 0 0 -0.5156 0.1251 4.3255 H 0 0 0 0 0 0 0.3253 -0.7895 3.1015 H 0 0 0 0 0 0 2.6534 -1.6033 3.6295 H 0 0 0 0 0 0 3.1327 0.0697 3.4536 H 0 0 0 0 0 0 4.1324 0.1117 5.7002 H 0 0 0 0 0 0 4.8109 -1.2005 4.7748 H 0 0 0 0 0 0 4.2107 -1.9061 7.1116 H 0 0 0 0 0 0 3.3677 -2.8454 5.9051 H 0 0 0 0 0 0 2.2328 -0.4869 7.4932 H 0 0 0 0 0 0 1.7674 -2.1596 7.6472 H 0 0 0 0 0 0 0.1198 -0.8720 6.2901 H 0 0 0 0 0 0 0.8178 -2.1812 5.3601 H 0 0 0 0 0 0 0.5487 0.8147 -0.7665 H 0 0 0 0 0 0 1.0386 2.4968 -0.5135 H 0 0 0 0 0 0 -0.6352 3.2333 -2.0000 H 0 0 0 0 0 0 -1.0525 1.5551 -2.3362 H 0 0 0 0 0 0 -2.9674 2.9355 -1.1575 H 0 0 0 0 0 0 1.5027 -0.2514 4.7956 N 0 3 0 0 0 0 1.6742 0.6132 5.2915 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 3 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 23 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03706354 > 78.9518 > 0.000101197 > 1 > ZINC03706354-1499 $$$$ ZINC03708592 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.7150 6.6718 4.8864 C 0 0 0 0 0 0 0.7482 4.6899 3.7551 C 0 0 0 0 0 0 0.1638 4.1451 2.4427 C 0 0 0 0 0 0 -0.3073 2.7455 2.6134 C 0 0 0 0 0 0 -1.4393 2.4551 3.2484 N 0 0 0 0 0 0 -1.6659 1.0782 3.3753 C 0 0 0 0 0 0 -0.6674 0.3372 2.7903 C 0 0 0 0 0 0 0.5961 1.3268 2.1126 S 0 0 0 0 0 0 -2.8741 0.5879 4.0390 C 0 0 0 0 0 0 -3.7393 -0.2528 3.3122 C 0 0 0 0 0 0 -4.9244 -0.7654 3.8919 C 0 0 0 0 0 0 -5.2398 -0.4248 5.2299 C 0 0 0 0 0 0 -4.3618 0.4093 5.9546 C 0 0 0 0 0 0 -3.1733 0.9229 5.3805 C 0 0 0 0 0 0 -2.2846 1.7266 6.0700 O 0 0 0 0 0 0 -2.5395 1.9909 7.4425 C 0 0 0 0 0 0 -6.4622 -0.9201 5.8934 C 0 0 0 0 0 0 -7.7354 -0.7343 5.3095 C 0 0 0 0 0 0 -8.9009 -1.1953 5.9521 C 0 0 0 0 0 0 -8.8074 -1.8492 7.1944 C 0 0 0 0 0 0 -7.5468 -2.0407 7.7895 C 0 0 0 0 0 0 -6.3846 -1.5775 7.1421 C 0 0 0 0 0 0 -5.7951 -1.5971 3.2175 O 0 0 0 0 0 0 -5.4882 -1.9784 1.8848 C 0 0 0 0 0 0 2.6072 6.1278 5.2018 H 0 0 0 0 0 0 1.9934 7.7168 4.7408 H 0 0 0 0 0 0 0.9848 6.6297 5.6967 H 0 0 0 0 0 0 0.0013 4.5985 4.5473 H 0 0 0 0 0 0 1.6016 4.0797 4.0577 H 0 0 0 0 0 0 -0.6833 4.7470 2.1097 H 0 0 0 0 0 0 0.9051 4.1643 1.6427 H 0 0 0 0 0 0 -0.5988 -0.7398 2.7373 H 0 0 0 0 0 0 -3.4702 -0.4863 2.2943 H 0 0 0 0 0 0 -4.6375 0.6475 6.9699 H 0 0 0 0 0 0 -3.4682 2.5475 7.5757 H 0 0 0 0 0 0 -2.5818 1.0701 8.0263 H 0 0 0 0 0 0 -1.7314 2.5990 7.8482 H 0 0 0 0 0 0 -7.8183 -0.2355 4.3548 H 0 0 0 0 0 0 -9.8662 -1.0489 5.4895 H 0 0 0 0 0 0 -9.7003 -2.2061 7.6877 H 0 0 0 0 0 0 -7.4710 -2.5465 8.7412 H 0 0 0 0 0 0 -5.4228 -1.7379 7.6067 H 0 0 0 0 0 0 -6.2704 -2.6402 1.5130 H 0 0 0 0 0 0 -5.4469 -1.1135 1.2216 H 0 0 0 0 0 0 -4.5446 -2.5232 1.8323 H 0 0 0 0 0 0 1.1587 6.1070 3.6377 N 0 3 0 0 0 0 1.8533 6.1913 2.9077 H 0 0 0 0 0 0 0.3490 6.6538 3.3748 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03708592 > 32.8196 > 4.03089e-05 > 1 > ZINC03708592-1500 $$$$ ZINC03708646 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.5809 -1.5507 3.0235 C 0 0 0 0 0 0 -5.5314 -0.6615 3.6603 C 0 0 0 0 0 0 -4.3815 -0.2934 2.9391 C 0 0 0 0 0 0 -3.4025 0.5450 3.5135 C 0 0 0 0 0 0 -3.5867 1.0262 4.8432 C 0 0 0 0 0 0 -4.7311 0.6264 5.5895 C 0 0 0 0 0 0 -5.6987 -0.2023 4.9792 C 0 0 0 0 0 0 -4.9387 1.0437 6.9920 N 0 3 0 0 0 0 -6.0943 1.1931 7.3750 O 0 0 0 0 0 0 -3.9592 1.2105 7.7125 O 0 5 0 0 0 0 -2.6486 1.8655 5.4018 O 0 0 0 0 0 0 -3.0223 3.2399 5.3690 C 0 0 0 0 0 0 -1.8592 4.1536 5.7175 C 0 0 0 0 0 0 -1.0679 3.8857 6.8532 C 0 0 0 0 0 0 -0.0406 4.7746 7.2280 C 0 0 0 0 0 0 0.2030 5.9345 6.4654 C 0 0 0 0 0 0 -0.5742 6.1977 5.3199 C 0 0 0 0 0 0 -1.6026 5.3085 4.9476 C 0 0 0 0 0 0 -2.2024 0.8565 2.7168 C 0 0 0 0 0 0 -1.5606 0.0719 1.7849 C 0 0 0 0 0 0 -0.0944 0.8000 1.1742 S 0 0 0 0 0 0 -0.4173 2.1876 2.1937 C 0 0 0 0 0 0 -1.5556 2.0864 2.8642 N 0 0 0 0 0 0 0.5139 3.3139 2.4571 C 0 0 0 0 0 0 1.2722 3.0553 3.7709 C 0 0 0 0 0 0 2.9285 3.9627 5.3697 C 0 0 0 0 0 0 -7.3208 -0.9457 2.4984 H 0 0 0 0 0 0 -6.1305 -2.2385 2.3071 H 0 0 0 0 0 0 -7.0997 -2.1461 3.7760 H 0 0 0 0 0 0 -4.2535 -0.6521 1.9279 H 0 0 0 0 0 0 -6.5744 -0.4953 5.5418 H 0 0 0 0 0 0 -3.4109 3.5037 4.3834 H 0 0 0 0 0 0 -3.8254 3.4287 6.0819 H 0 0 0 0 0 0 -1.2823 3.0139 7.4584 H 0 0 0 0 0 0 0.5281 4.5841 8.1282 H 0 0 0 0 0 0 0.9551 6.6428 6.7867 H 0 0 0 0 0 0 -0.4214 7.1081 4.7556 H 0 0 0 0 0 0 -2.2257 5.5334 4.0923 H 0 0 0 0 0 0 -1.8417 -0.9174 1.4539 H 0 0 0 0 0 0 -0.0743 4.2312 2.5134 H 0 0 0 0 0 0 1.1972 3.4159 1.6131 H 0 0 0 0 0 0 0.5688 2.7640 4.5545 H 0 0 0 0 0 0 1.9513 2.2116 3.6342 H 0 0 0 0 0 0 2.3941 3.5211 6.2126 H 0 0 0 0 0 0 3.7195 3.2736 5.0693 H 0 0 0 0 0 0 3.3982 4.8843 5.7165 H 0 0 0 0 0 0 2.0102 4.2439 4.2455 N 0 3 0 0 0 0 1.3202 4.9161 4.5643 H 0 0 0 0 0 0 2.5373 4.6465 3.4835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 47 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 3 8 1 10 -1 47 1 M END > ZINC03708646 > 41.6272 > 9.43009e-05 > 1 > ZINC03708646-1501 $$$$ ZINC03709359 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 8.9575 -3.7614 -0.6490 C 0 0 0 0 0 0 7.6716 -2.9898 -0.8652 C 0 0 0 0 0 0 7.7087 -1.5904 -1.0075 C 0 0 0 0 0 0 6.5191 -0.8670 -1.2185 C 0 0 0 0 0 0 5.2802 -1.5457 -1.2757 C 0 0 0 0 0 0 5.2322 -2.9598 -1.1510 C 0 0 0 0 0 0 6.4385 -3.6669 -0.9428 C 0 0 0 0 0 0 3.9633 -3.7030 -1.2526 C 0 0 0 0 0 0 2.8296 -3.3774 -1.9593 C 0 0 0 0 0 0 1.5391 -4.5274 -1.7638 S 0 0 0 0 0 0 2.5952 -5.4731 -0.7329 C 0 0 0 0 0 0 3.8036 -4.9216 -0.5684 N 0 0 0 0 0 0 2.1655 -6.7426 -0.0646 C 0 0 2 0 0 0 1.4565 -7.2595 -0.7140 H 0 0 0 0 0 0 1.5452 -6.4796 1.3178 C 0 0 0 0 0 0 3.3451 -8.8916 0.4858 C 0 0 0 0 0 0 4.1323 -0.8211 -1.4660 O 0 0 0 0 0 0 3.4940 -0.4291 -0.2574 C 0 0 0 0 0 0 2.0584 0.0050 -0.4897 C 0 0 0 0 0 0 1.6605 0.5321 -1.7373 C 0 0 0 0 0 0 0.3275 0.9382 -1.9430 C 0 0 0 0 0 0 -0.6122 0.8254 -0.9003 C 0 0 0 0 0 0 -0.2178 0.3097 0.3493 C 0 0 0 0 0 0 1.1153 -0.0973 0.5547 C 0 0 0 0 0 0 6.5814 0.6403 -1.3843 C 0 0 0 0 0 0 9.4051 -4.0232 -1.6083 H 0 0 0 0 0 0 9.6783 -3.1647 -0.0886 H 0 0 0 0 0 0 8.7775 -4.6797 -0.0900 H 0 0 0 0 0 0 8.6546 -1.0688 -0.9605 H 0 0 0 0 0 0 6.4218 -4.7417 -0.8540 H 0 0 0 0 0 0 2.6749 -2.4976 -2.5710 H 0 0 0 0 0 0 0.6667 -5.8386 1.2259 H 0 0 0 0 0 0 1.2171 -7.3984 1.8041 H 0 0 0 0 0 0 2.2430 -5.9714 1.9853 H 0 0 0 0 0 0 2.6572 -9.4724 -0.1308 H 0 0 0 0 0 0 4.3243 -9.3704 0.4378 H 0 0 0 0 0 0 3.0049 -8.9393 1.5211 H 0 0 0 0 0 0 4.0403 0.3999 0.1935 H 0 0 0 0 0 0 3.5004 -1.2489 0.4635 H 0 0 0 0 0 0 2.3777 0.6306 -2.5398 H 0 0 0 0 0 0 0.0274 1.3432 -2.8990 H 0 0 0 0 0 0 -1.6334 1.1433 -1.0570 H 0 0 0 0 0 0 -0.9375 0.2340 1.1518 H 0 0 0 0 0 0 1.4121 -0.4839 1.5187 H 0 0 0 0 0 0 6.3441 1.1351 -0.4427 H 0 0 0 0 0 0 7.5749 0.9620 -1.6978 H 0 0 0 0 0 0 5.8708 0.9783 -2.1393 H 0 0 0 0 0 0 3.4383 -7.4952 0.0097 N 0 3 0 0 0 0 4.0620 -6.9417 0.5839 H 0 0 0 0 0 0 3.8329 -7.4736 -0.9210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 48 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03709359 > 13_S_48_11_15_14 > 12.9405 > 0.000100871 > 1 > 13_S_48_11_15_14 > 13_S_48_11_15_14 > ZINC03709359-1502 $$$$ ZINC03709509 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.4130 4.0983 3.2597 C 0 0 0 0 0 0 -1.8184 3.5484 4.5669 C 0 0 2 0 0 0 -0.7928 3.8962 4.7027 H 0 0 0 0 0 0 -1.8300 2.0513 4.6001 C 0 0 0 0 0 0 -2.8608 1.3415 5.0665 N 0 0 0 0 0 0 -2.6502 -0.0434 5.0351 C 0 0 0 0 0 0 -1.4426 -0.3605 4.4610 C 0 0 0 0 0 0 -0.5258 1.0465 3.9921 S 0 0 0 0 0 0 -3.6760 -0.9565 5.5460 C 0 0 0 0 0 0 -4.0476 -2.0554 4.7459 C 0 0 0 0 0 0 -5.0290 -2.9805 5.1750 C 0 0 0 0 0 0 -5.6461 -2.7948 6.4357 C 0 0 0 0 0 0 -5.2606 -1.6994 7.2371 C 0 0 0 0 0 0 -4.2760 -0.7725 6.8161 C 0 0 0 0 0 0 -3.8713 0.2997 7.5912 O 0 0 0 0 0 0 -4.3238 0.3623 8.9380 C 0 0 0 0 0 0 -6.6823 -3.7172 6.9405 C 0 0 0 0 0 0 -7.8304 -4.0152 6.1726 C 0 0 0 0 0 0 -8.8244 -4.8841 6.6636 C 0 0 0 0 0 0 -8.6829 -5.4670 7.9363 C 0 0 0 0 0 0 -7.5459 -5.1793 8.7136 C 0 0 0 0 0 0 -6.5550 -4.3097 8.2174 C 0 0 0 0 0 0 -5.4168 -4.0713 4.4244 O 0 0 0 0 0 0 -4.7777 -4.3145 3.1800 C 0 0 0 0 0 0 -2.7134 5.3099 6.1241 C 0 0 0 0 0 0 -3.4430 3.7690 3.1131 H 0 0 0 0 0 0 -2.3966 5.1878 3.2262 H 0 0 0 0 0 0 -1.8391 3.7458 2.4010 H 0 0 0 0 0 0 -1.0334 -1.3485 4.2986 H 0 0 0 0 0 0 -3.5653 -2.1656 3.7876 H 0 0 0 0 0 0 -5.7573 -1.5912 8.1887 H 0 0 0 0 0 0 -3.8426 1.1999 9.4425 H 0 0 0 0 0 0 -5.4014 0.5240 8.9895 H 0 0 0 0 0 0 -4.0673 -0.5431 9.4904 H 0 0 0 0 0 0 -7.9485 -3.5756 5.1929 H 0 0 0 0 0 0 -9.6940 -5.1051 6.0617 H 0 0 0 0 0 0 -9.4431 -6.1363 8.3134 H 0 0 0 0 0 0 -7.4321 -5.6295 9.6892 H 0 0 0 0 0 0 -5.6839 -4.1044 8.8220 H 0 0 0 0 0 0 -4.9522 -3.5001 2.4758 H 0 0 0 0 0 0 -3.7046 -4.4654 3.3044 H 0 0 0 0 0 0 -5.1879 -5.2231 2.7390 H 0 0 0 0 0 0 -1.7187 5.7269 6.2892 H 0 0 0 0 0 0 -3.2849 5.4296 7.0457 H 0 0 0 0 0 0 -3.2097 5.8959 5.3493 H 0 0 0 0 0 0 -2.6376 3.8805 5.7565 N 0 3 0 0 0 0 -2.2547 3.3427 6.5229 H 0 0 0 0 0 0 -3.5539 3.4820 5.5899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 46 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03709509 > 2_R_46_4_1_3 > 15.443 > 6.0779e-05 > 1 > 2_R_46_4_1_3 > 2_R_46_4_1_3 > ZINC03709509-1503 $$$$ ZINC03709554 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.9965 1.4553 1.6141 C 0 0 0 0 0 0 0.1994 1.4118 0.6484 C 0 0 1 0 0 0 1.0662 1.9116 1.0850 H 0 0 0 0 0 0 0.5807 0.0058 0.2957 C 0 0 0 0 0 0 0.0565 -0.6700 -0.7337 N 0 0 0 0 0 0 0.5220 -1.9921 -0.8341 C 0 0 0 0 0 0 1.4329 -2.2814 0.1542 C 0 0 0 0 0 0 1.7134 -0.9464 1.2367 S 0 0 0 0 0 0 0.0275 -2.8737 -1.9010 C 0 0 0 0 0 0 -0.5916 -2.3437 -3.0528 C 0 0 0 0 0 0 -1.0542 -3.1944 -4.0733 C 0 0 0 0 0 0 -0.9063 -4.5978 -3.9610 C 0 0 0 0 0 0 -0.2886 -5.1406 -2.8122 C 0 0 0 0 0 0 0.1748 -4.2733 -1.7917 C 0 0 0 0 0 0 -0.1760 -6.5145 -2.7579 O 0 0 0 0 0 0 0.4364 -7.1081 -1.6236 C 0 0 0 0 0 0 -1.3334 -5.4928 -4.9185 O 0 0 0 0 0 0 -1.9813 -5.0009 -6.0844 C 0 0 0 0 0 0 -2.4058 -6.1126 -7.0286 C 0 0 0 0 0 0 -2.8268 -5.7922 -8.3368 C 0 0 0 0 0 0 -3.2346 -6.8097 -9.2219 C 0 0 0 0 0 0 -3.2267 -8.1536 -8.8016 C 0 0 0 0 0 0 -2.8122 -8.4792 -7.4959 C 0 0 0 0 0 0 -2.4046 -7.4618 -6.6109 C 0 0 0 0 0 0 -0.3660 3.4470 -0.7114 C 0 0 0 0 0 0 -1.2703 2.4749 1.8859 H 0 0 0 0 0 0 -1.8769 0.9678 1.1920 H 0 0 0 0 0 0 -0.7571 0.9338 2.5425 H 0 0 0 0 0 0 1.9586 -3.2123 0.3160 H 0 0 0 0 0 0 -0.7136 -1.2781 -3.1676 H 0 0 0 0 0 0 -1.5197 -2.7464 -4.9374 H 0 0 0 0 0 0 0.6408 -4.6754 -0.9074 H 0 0 0 0 0 0 0.4427 -8.1912 -1.7463 H 0 0 0 0 0 0 1.4720 -6.7839 -1.5136 H 0 0 0 0 0 0 -0.1148 -6.8842 -0.7095 H 0 0 0 0 0 0 -2.8737 -4.4379 -5.8072 H 0 0 0 0 0 0 -1.3099 -4.3319 -6.6249 H 0 0 0 0 0 0 -2.8373 -4.7637 -8.6667 H 0 0 0 0 0 0 -3.5540 -6.5605 -10.2236 H 0 0 0 0 0 0 -3.5389 -8.9349 -9.4799 H 0 0 0 0 0 0 -2.8065 -9.5099 -7.1717 H 0 0 0 0 0 0 -2.0895 -7.7232 -5.6105 H 0 0 0 0 0 0 -1.2583 3.7115 -0.1423 H 0 0 0 0 0 0 0.4803 4.0026 -0.3042 H 0 0 0 0 0 0 -0.5205 3.7776 -1.7396 H 0 0 0 0 0 0 -0.1136 1.9905 -0.6781 N 0 3 0 0 0 0 -0.8994 1.4655 -1.0409 H 0 0 0 0 0 0 0.6684 1.7634 -1.2775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 46 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03709554 > 2_S_46_4_1_3 > 10.3713 > 8.51762e-05 > 1 > 2_S_46_4_1_3 > 2_S_46_4_1_3 > ZINC03709554-1504 $$$$ ZINC03709555 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.0498 2.1782 1.3055 C 0 0 0 0 0 0 -0.6853 1.1097 2.3496 C 0 0 2 0 0 0 -1.3260 0.2322 2.2437 H 0 0 0 0 0 0 -0.8107 1.6319 3.7490 C 0 0 0 0 0 0 0.1831 2.2418 4.4061 N 0 0 0 0 0 0 -0.1844 2.6989 5.6831 C 0 0 0 0 0 0 -1.4940 2.3938 5.9694 C 0 0 0 0 0 0 -2.3025 1.5652 4.6684 S 0 0 0 0 0 0 0.7890 3.4079 6.5257 C 0 0 0 0 0 0 2.1740 3.3095 6.2756 C 0 0 0 0 0 0 3.0994 3.9844 7.0925 C 0 0 0 0 0 0 2.6554 4.7746 8.1800 C 0 0 0 0 0 0 1.2709 4.8814 8.4403 C 0 0 0 0 0 0 0.3487 4.1955 7.6113 C 0 0 0 0 0 0 0.8989 5.6679 9.5109 O 0 0 0 0 0 0 -0.4808 5.8076 9.8126 C 0 0 0 0 0 0 3.5011 5.4633 9.0230 O 0 0 0 0 0 0 4.9029 5.4075 8.7925 C 0 0 0 0 0 0 5.6920 6.2326 9.7946 C 0 0 0 0 0 0 5.0465 7.1602 10.6417 C 0 0 0 0 0 0 5.7950 7.9254 11.5575 C 0 0 0 0 0 0 7.1927 7.7703 11.6293 C 0 0 0 0 0 0 7.8421 6.8505 10.7838 C 0 0 0 0 0 0 7.0935 6.0851 9.8680 C 0 0 0 0 0 0 1.1676 -0.0136 1.0786 C 0 0 0 0 0 0 -0.9743 1.8008 0.2855 H 0 0 0 0 0 0 -2.0797 2.5120 1.4438 H 0 0 0 0 0 0 -0.4141 3.0611 1.3893 H 0 0 0 0 0 0 -2.0404 2.6136 6.8762 H 0 0 0 0 0 0 2.5414 2.7109 5.4570 H 0 0 0 0 0 0 4.1491 3.8799 6.8665 H 0 0 0 0 0 0 -0.7100 4.2750 7.7949 H 0 0 0 0 0 0 -0.9348 4.8470 10.0590 H 0 0 0 0 0 0 -0.5930 6.4564 10.6813 H 0 0 0 0 0 0 -1.0253 6.2672 8.9868 H 0 0 0 0 0 0 5.2463 4.3737 8.8559 H 0 0 0 0 0 0 5.1331 5.7830 7.7944 H 0 0 0 0 0 0 3.9742 7.2884 10.5946 H 0 0 0 0 0 0 5.2955 8.6316 12.2050 H 0 0 0 0 0 0 7.7660 8.3576 12.3324 H 0 0 0 0 0 0 8.9148 6.7329 10.8386 H 0 0 0 0 0 0 7.5995 5.3828 9.2220 H 0 0 0 0 0 0 1.0775 0.6076 0.1865 H 0 0 0 0 0 0 0.5728 -0.9166 0.9319 H 0 0 0 0 0 0 2.2132 -0.3120 1.1685 H 0 0 0 0 0 0 0.7407 0.7151 2.2922 N 0 3 0 0 0 0 0.9103 0.1474 3.1115 H 0 0 0 0 0 0 1.2775 1.5623 2.4290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 46 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03709555 > 2_R_46_4_1_3 > 10.3714 > 6.25203e-05 > 1 > 2_R_46_4_1_3 > 2_R_46_4_1_3 > ZINC03709555-1505 $$$$ ZINC03709606 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.8694 0.2968 -6.5595 C 0 0 0 0 0 0 1.5045 -0.4489 -5.2645 C 0 0 1 0 0 0 0.5401 -0.9498 -5.3653 H 0 0 0 0 0 0 2.5446 -1.4643 -4.9006 C 0 0 0 0 0 0 3.5879 -1.1814 -4.1200 N 0 0 0 0 0 0 4.3916 -2.2891 -3.8216 C 0 0 0 0 0 0 3.9966 -3.4020 -4.5244 C 0 0 0 0 0 0 2.5634 -3.1208 -5.4812 S 0 0 0 0 0 0 5.4931 -2.1483 -2.8619 C 0 0 0 0 0 0 6.7382 -2.7415 -3.1557 C 0 0 0 0 0 0 7.8281 -2.6314 -2.2636 C 0 0 0 0 0 0 7.6475 -1.9176 -1.0580 C 0 0 0 0 0 0 6.4056 -1.3306 -0.7473 C 0 0 0 0 0 0 5.3157 -1.4418 -1.6439 C 0 0 0 0 0 0 4.0673 -0.9167 -1.3835 O 0 0 0 0 0 0 3.9021 0.0188 -0.3315 C 0 0 0 0 0 0 2.4953 0.5859 -0.3754 C 0 0 0 0 0 0 1.3939 -0.2875 -0.5035 C 0 0 0 0 0 0 0.0811 0.2230 -0.5261 C 0 0 0 0 0 0 -0.1349 1.6106 -0.4183 C 0 0 0 0 0 0 0.9617 2.4861 -0.2923 C 0 0 0 0 0 0 2.2748 1.9753 -0.2713 C 0 0 0 0 0 0 9.1297 -3.2510 -2.5873 N 0 3 0 0 0 0 10.0507 -3.1094 -1.7908 O 0 0 0 0 0 0 9.2226 -3.8754 -3.6390 O 0 5 0 0 0 0 0.5281 1.5404 -4.0656 C 0 0 0 0 0 0 1.9663 -0.4050 -7.3896 H 0 0 0 0 0 0 1.1078 1.0217 -6.8473 H 0 0 0 0 0 0 2.8225 0.8206 -6.4705 H 0 0 0 0 0 0 4.4465 -4.3857 -4.5083 H 0 0 0 0 0 0 6.8634 -3.2796 -4.0844 H 0 0 0 0 0 0 8.4676 -1.8248 -0.3593 H 0 0 0 0 0 0 6.3129 -0.8105 0.1944 H 0 0 0 0 0 0 4.6305 0.8265 -0.4231 H 0 0 0 0 0 0 4.0523 -0.4661 0.6343 H 0 0 0 0 0 0 1.5597 -1.3555 -0.5528 H 0 0 0 0 0 0 -0.7623 -0.4514 -0.5879 H 0 0 0 0 0 0 -1.1428 2.0031 -0.4029 H 0 0 0 0 0 0 0.7947 3.5494 -0.1853 H 0 0 0 0 0 0 3.1092 2.6531 -0.1519 H 0 0 0 0 0 0 -0.4928 1.1651 -4.1495 H 0 0 0 0 0 0 0.6049 2.1014 -3.1345 H 0 0 0 0 0 0 0.7102 2.2401 -4.8819 H 0 0 0 0 0 0 1.5043 0.4315 -4.0684 N 0 3 0 0 0 0 2.4541 0.7692 -3.9683 H 0 0 0 0 0 0 1.3561 -0.1567 -3.2584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 3 23 1 25 -1 44 1 M END > ZINC03709606 > 2_S_44_4_1_3 > 12.1812 > 7.30573e-05 > 1 > 2_S_44_4_1_3 > 2_S_44_4_1_3 > ZINC03709606-1506 $$$$ ZINC03709612 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.0985 2.0569 0.8982 C 0 0 0 0 0 0 0.2700 1.4580 0.5329 C 0 0 1 0 0 0 1.0217 1.7362 1.2740 H 0 0 0 0 0 0 0.2177 -0.0363 0.4361 C 0 0 0 0 0 0 -0.1260 -0.6957 -0.6769 N 0 0 0 0 0 0 -0.1317 -2.0913 -0.5193 C 0 0 0 0 0 0 0.2225 -2.4606 0.7559 C 0 0 0 0 0 0 0.5478 -1.0993 1.7920 S 0 0 0 0 0 0 -0.4750 -2.9615 -1.6495 C 0 0 0 0 0 0 -1.3071 -2.5076 -2.6926 C 0 0 0 0 0 0 -1.6433 -3.3593 -3.7616 C 0 0 0 0 0 0 -1.1500 -4.6880 -3.8159 C 0 0 0 0 0 0 -0.3022 -5.1468 -2.7724 C 0 0 0 0 0 0 0.0145 -4.2817 -1.7003 C 0 0 0 0 0 0 0.2641 -6.5113 -2.7672 N 0 3 0 0 0 0 0.4159 -7.0501 -1.6745 O 0 0 0 0 0 0 0.6107 -7.0151 -3.8299 O 0 5 0 0 0 0 -1.4783 -5.5650 -4.8279 O 0 0 0 0 0 0 -2.2499 -5.1085 -5.9322 C 0 0 0 0 0 0 -2.4405 -6.1883 -6.9823 C 0 0 0 0 0 0 -3.4894 -6.0763 -7.9197 C 0 0 0 0 0 0 -3.6667 -7.0641 -8.9085 C 0 0 0 0 0 0 -2.7927 -8.1665 -8.9677 C 0 0 0 0 0 0 -1.7400 -8.2797 -8.0394 C 0 0 0 0 0 0 -1.5622 -7.2921 -7.0508 C 0 0 0 0 0 0 1.0374 3.2686 -1.0303 C 0 0 0 0 0 0 -1.4382 1.6731 1.8618 H 0 0 0 0 0 0 -1.0631 3.1430 0.9854 H 0 0 0 0 0 0 -1.8635 1.7995 0.1640 H 0 0 0 0 0 0 0.2932 -3.4628 1.1580 H 0 0 0 0 0 0 -1.7092 -1.5057 -2.6710 H 0 0 0 0 0 0 -2.2966 -2.9697 -4.5273 H 0 0 0 0 0 0 0.6590 -4.6476 -0.9146 H 0 0 0 0 0 0 -3.2332 -4.7858 -5.5864 H 0 0 0 0 0 0 -1.7596 -4.2593 -6.4103 H 0 0 0 0 0 0 -4.1639 -5.2334 -7.8832 H 0 0 0 0 0 0 -4.4732 -6.9775 -9.6225 H 0 0 0 0 0 0 -2.9286 -8.9253 -9.7253 H 0 0 0 0 0 0 -1.0677 -9.1245 -8.0843 H 0 0 0 0 0 0 -0.7492 -7.3892 -6.3447 H 0 0 0 0 0 0 0.1510 3.8938 -0.9148 H 0 0 0 0 0 0 1.7954 3.6107 -0.3237 H 0 0 0 0 0 0 1.4235 3.4268 -2.0384 H 0 0 0 0 0 0 0.7232 1.8384 -0.8247 N 0 3 0 0 0 0 0.0099 1.5160 -1.4663 H 0 0 0 0 0 0 1.5417 1.2777 -1.0193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 3 15 1 17 -1 44 1 M END > ZINC03709612 > 2_S_44_4_1_3 > 22.5823 > 0.000136756 > 1 > 2_S_44_4_1_3 > 2_S_44_4_1_3 > ZINC03709612-1507 $$$$ ZINC03709613 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.8755 1.6353 0.8285 C 0 0 0 0 0 0 -0.5220 2.7824 1.7897 C 0 0 2 0 0 0 0.2300 2.4606 2.5126 H 0 0 0 0 0 0 -1.7245 3.2786 2.5332 C 0 0 0 0 0 0 -2.5527 4.2183 2.0609 N 0 0 0 0 0 0 -3.6263 4.4995 2.9217 C 0 0 0 0 0 0 -3.5761 3.7366 4.0634 C 0 0 0 0 0 0 -2.2211 2.6432 4.0911 S 0 0 0 0 0 0 -4.6195 5.5157 2.5570 C 0 0 0 0 0 0 -4.8804 5.8292 1.2079 C 0 0 0 0 0 0 -5.8493 6.7933 0.8718 C 0 0 0 0 0 0 -6.5795 7.4728 1.8801 C 0 0 0 0 0 0 -6.3127 7.1682 3.2419 C 0 0 0 0 0 0 -5.3452 6.1881 3.5602 C 0 0 0 0 0 0 -7.0198 7.8454 4.3482 N 0 3 0 0 0 0 -7.2441 7.1832 5.3574 O 0 0 0 0 0 0 -7.2926 9.0358 4.2391 O 0 5 0 0 0 0 -7.5579 8.4016 1.5951 O 0 0 0 0 0 0 -7.7847 8.7941 0.2470 C 0 0 0 0 0 0 -8.8384 9.8815 0.1370 C 0 0 0 0 0 0 -9.1554 10.6947 1.2474 C 0 0 0 0 0 0 -10.1240 11.7105 1.1290 C 0 0 0 0 0 0 -10.7765 11.9227 -0.1006 C 0 0 0 0 0 0 -10.4588 11.1196 -1.2128 C 0 0 0 0 0 0 -9.4903 10.1033 -1.0947 C 0 0 0 0 0 0 1.2200 3.9040 0.3691 C 0 0 0 0 0 0 -1.2972 0.7924 1.3788 H 0 0 0 0 0 0 -1.6191 1.9388 0.0899 H 0 0 0 0 0 0 -0.0015 1.2595 0.2961 H 0 0 0 0 0 0 -4.2741 3.7383 4.8904 H 0 0 0 0 0 0 -4.3503 5.3178 0.4182 H 0 0 0 0 0 0 -6.0234 6.9858 -0.1758 H 0 0 0 0 0 0 -5.1563 5.9678 4.6007 H 0 0 0 0 0 0 -6.8631 9.1748 -0.1958 H 0 0 0 0 0 0 -8.1146 7.9333 -0.3369 H 0 0 0 0 0 0 -8.6600 10.5426 2.1964 H 0 0 0 0 0 0 -10.3659 12.3267 1.9831 H 0 0 0 0 0 0 -11.5200 12.7020 -0.1901 H 0 0 0 0 0 0 -10.9590 11.2844 -2.1564 H 0 0 0 0 0 0 -9.2520 9.4934 -1.9538 H 0 0 0 0 0 0 1.4912 4.8729 -0.0528 H 0 0 0 0 0 0 1.1643 3.1900 -0.4538 H 0 0 0 0 0 0 2.0224 3.5946 1.0407 H 0 0 0 0 0 0 -0.0682 4.0050 1.0879 N 0 3 0 0 0 0 -0.0120 4.7315 1.7888 H 0 0 0 0 0 0 -0.8217 4.2773 0.4693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 3 15 1 17 -1 44 1 M END > ZINC03709613 > 2_R_44_4_1_3 > 22.5824 > 0.000138083 > 1 > 2_R_44_4_1_3 > 2_R_44_4_1_3 > ZINC03709613-1508 $$$$ ZINC03709616 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.1407 2.6201 0.3668 C 0 0 0 0 0 0 -4.9392 1.7116 0.1953 C 0 0 0 0 0 0 -3.6562 2.2594 0.0153 C 0 0 0 0 0 0 -2.5283 1.4263 -0.1448 C 0 0 0 0 0 0 -2.6990 0.0118 -0.1066 C 0 0 0 0 0 0 -3.9959 -0.5502 0.0538 C 0 0 0 0 0 0 -5.1021 0.3143 0.2137 C 0 0 0 0 0 0 -4.2227 -2.0123 0.0652 N 0 3 0 0 0 0 -5.1990 -2.4315 0.6778 O 0 0 0 0 0 0 -3.4414 -2.7410 -0.5390 O 0 5 0 0 0 0 -1.6028 -0.8073 -0.2310 O 0 0 0 0 0 0 -0.9556 -1.1105 0.9955 C 0 0 0 0 0 0 0.4621 -1.5798 0.7327 C 0 0 0 0 0 0 0.6893 -2.6453 -0.1628 C 0 0 0 0 0 0 2.0015 -3.0917 -0.4149 C 0 0 0 0 0 0 3.0914 -2.4713 0.2264 C 0 0 0 0 0 0 2.8678 -1.4095 1.1245 C 0 0 0 0 0 0 1.5554 -0.9627 1.3768 C 0 0 0 0 0 0 -1.2079 2.0597 -0.3247 C 0 0 0 0 0 0 -0.7738 3.2878 0.1172 C 0 0 0 0 0 0 0.8895 3.6163 -0.3022 S 0 0 0 0 0 0 0.9734 2.0397 -1.0701 C 0 0 0 0 0 0 -0.1985 1.4015 -1.0386 N 0 0 0 0 0 0 2.2041 1.4620 -1.7168 C 0 0 1 0 0 0 2.3207 1.9362 -2.6929 H 0 0 0 0 0 0 3.4787 1.6290 -0.8746 C 0 0 0 0 0 0 2.4278 -0.6637 -3.0292 C 0 0 0 0 0 0 -6.2899 2.8557 1.4210 H 0 0 0 0 0 0 -6.0071 3.5556 -0.1777 H 0 0 0 0 0 0 -7.0484 2.1446 -0.0072 H 0 0 0 0 0 0 -3.5415 3.3335 -0.0093 H 0 0 0 0 0 0 -6.0895 -0.1070 0.3454 H 0 0 0 0 0 0 -0.9402 -0.2427 1.6582 H 0 0 0 0 0 0 -1.5028 -1.9002 1.5125 H 0 0 0 0 0 0 -0.1519 -3.1346 -0.6381 H 0 0 0 0 0 0 2.1674 -3.9318 -1.0763 H 0 0 0 0 0 0 4.0962 -2.8372 0.0598 H 0 0 0 0 0 0 3.7022 -0.9594 1.6463 H 0 0 0 0 0 0 1.3880 -0.1619 2.0848 H 0 0 0 0 0 0 -1.3332 4.0210 0.6819 H 0 0 0 0 0 0 4.3372 1.1461 -1.3424 H 0 0 0 0 0 0 3.7312 2.6840 -0.7575 H 0 0 0 0 0 0 3.3619 1.2147 0.1269 H 0 0 0 0 0 0 2.0526 -1.6867 -3.0808 H 0 0 0 0 0 0 2.1670 -0.1643 -3.9635 H 0 0 0 0 0 0 3.5148 -0.7068 -2.9491 H 0 0 0 0 0 0 1.8382 0.0334 -1.8692 N 0 3 0 0 0 0 0.8229 0.0594 -1.9502 H 0 0 0 0 0 0 2.0202 -0.4677 -1.0077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 47 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 3 8 1 10 -1 47 1 M END > ZINC03709616 > 24_R_47_22_26_25 > 23.406 > 0.000124711 > 1 > 24_R_47_22_26_25 > 24_R_47_22_26_25 > ZINC03709616-1509 $$$$ ZINC03709617 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.9259 -3.7163 -0.5014 C 0 0 0 0 0 0 7.6267 -2.9496 -0.6488 C 0 0 0 0 0 0 6.4252 -3.6288 -0.9222 C 0 0 0 0 0 0 5.2094 -2.9238 -1.0648 C 0 0 0 0 0 0 5.2087 -1.5095 -0.9257 C 0 0 0 0 0 0 6.4231 -0.8113 -0.6781 C 0 0 0 0 0 0 7.6195 -1.5477 -0.5312 C 0 0 0 0 0 0 6.4756 0.6620 -0.5688 N 0 3 0 0 0 0 7.3366 1.1445 0.1599 O 0 0 0 0 0 0 5.6779 1.3334 -1.2141 O 0 5 0 0 0 0 4.0211 -0.8321 -1.0354 O 0 0 0 0 0 0 3.3908 -0.5557 0.2079 C 0 0 0 0 0 0 2.0299 0.0779 0.0024 C 0 0 0 0 0 0 0.9315 -0.3119 0.7978 C 0 0 0 0 0 0 -0.3283 0.2897 0.6073 C 0 0 0 0 0 0 -0.4924 1.2859 -0.3748 C 0 0 0 0 0 0 0.6040 1.6836 -1.1640 C 0 0 0 0 0 0 1.8634 1.0826 -0.9736 C 0 0 0 0 0 0 3.9740 -3.6706 -1.3674 C 0 0 0 0 0 0 2.8704 -3.2579 -2.0767 C 0 0 0 0 0 0 1.6129 -4.4571 -2.1570 S 0 0 0 0 0 0 2.6417 -5.5376 -1.2374 C 0 0 0 0 0 0 3.8202 -4.9924 -0.9105 N 0 0 0 0 0 0 2.2155 -6.9115 -0.8192 C 0 0 2 0 0 0 1.5508 -7.3208 -1.5823 H 0 0 0 0 0 0 1.5242 -6.9026 0.5545 C 0 0 0 0 0 0 3.4188 -9.1042 -0.5922 C 0 0 0 0 0 0 9.4204 -3.8114 -1.4687 H 0 0 0 0 0 0 9.6068 -3.2026 0.1788 H 0 0 0 0 0 0 8.7507 -4.7165 -0.1046 H 0 0 0 0 0 0 6.4402 -4.7023 -1.0327 H 0 0 0 0 0 0 8.5435 -1.0200 -0.3376 H 0 0 0 0 0 0 4.0021 0.1258 0.8011 H 0 0 0 0 0 0 3.2816 -1.4772 0.7825 H 0 0 0 0 0 0 1.0501 -1.0687 1.5590 H 0 0 0 0 0 0 -1.1689 -0.0062 1.2184 H 0 0 0 0 0 0 -1.4572 1.7518 -0.5179 H 0 0 0 0 0 0 0.4813 2.4546 -1.9115 H 0 0 0 0 0 0 2.7058 1.3965 -1.5752 H 0 0 0 0 0 0 2.7156 -2.2916 -2.5411 H 0 0 0 0 0 0 0.6343 -6.2712 0.5297 H 0 0 0 0 0 0 1.1976 -7.8973 0.8582 H 0 0 0 0 0 0 2.1760 -6.5056 1.3344 H 0 0 0 0 0 0 2.7754 -9.5782 -1.3353 H 0 0 0 0 0 0 4.4102 -9.5527 -0.6725 H 0 0 0 0 0 0 3.0303 -9.3383 0.3999 H 0 0 0 0 0 0 3.5016 -7.6444 -0.8118 N 0 3 0 0 0 0 4.0835 -7.1927 -0.1175 H 0 0 0 0 0 0 3.9390 -7.4560 -1.7037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 47 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 3 8 1 10 -1 47 1 M END > ZINC03709617 > 24_S_47_22_26_25 > 32.6548 > 0.000111464 > 1 > 24_S_47_22_26_25 > 24_S_47_22_26_25 > ZINC03709617-1510 $$$$ ZINC03711097 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.5400 2.3748 7.0819 C 0 0 0 0 0 0 -4.3079 1.6669 5.7616 C 0 0 0 0 0 0 -3.0899 1.8265 5.0756 C 0 0 0 0 0 0 -2.8697 1.1725 3.8468 C 0 0 0 0 0 0 -3.8774 0.3253 3.3089 C 0 0 0 0 0 0 -5.1188 0.1731 3.9859 C 0 0 0 0 0 0 -5.3124 0.8457 5.2146 C 0 0 0 0 0 0 -6.2081 -0.6734 3.4500 N 0 3 0 0 0 0 -7.0269 -1.1195 4.2466 O 0 0 0 0 0 0 -6.2569 -0.8882 2.2426 O 0 5 0 0 0 0 -3.6291 -0.3442 2.1334 O 0 0 0 0 0 0 -2.9634 -1.5878 2.2996 C 0 0 0 0 0 0 -2.1268 -1.9028 1.0744 C 0 0 0 0 0 0 -2.7588 -2.1504 -0.1614 C 0 0 0 0 0 0 -1.9890 -2.4485 -1.3033 C 0 0 0 0 0 0 -0.5834 -2.4903 -1.2145 C 0 0 0 0 0 0 0.0519 -2.2369 0.0172 C 0 0 0 0 0 0 -0.7187 -1.9449 1.1601 C 0 0 0 0 0 0 -1.5847 1.3595 3.1614 C 0 0 0 0 0 0 -0.3187 1.3968 3.6951 C 0 0 0 0 0 0 0.9252 1.5224 2.4755 S 0 0 0 0 0 0 -0.3305 1.5455 1.2507 C 0 0 0 0 0 0 -1.5581 1.5143 1.7704 N 0 0 0 0 0 0 -0.0835 1.5621 -0.2238 C 0 0 0 0 0 0 -1.5152 0.9695 -2.1839 C 0 0 0 0 0 0 -4.2413 1.7345 7.9126 H 0 0 0 0 0 0 -3.9658 3.3001 7.1393 H 0 0 0 0 0 0 -5.5932 2.6286 7.2094 H 0 0 0 0 0 0 -2.3213 2.4638 5.4897 H 0 0 0 0 0 0 -6.2501 0.7290 5.7408 H 0 0 0 0 0 0 -2.3281 -1.5930 3.1880 H 0 0 0 0 0 0 -3.7055 -2.3752 2.4395 H 0 0 0 0 0 0 -3.8398 -2.1362 -0.2231 H 0 0 0 0 0 0 -2.4807 -2.6764 -2.2400 H 0 0 0 0 0 0 0.0052 -2.7551 -2.0833 H 0 0 0 0 0 0 1.1292 -2.3046 0.0945 H 0 0 0 0 0 0 -0.2279 -1.7732 2.1092 H 0 0 0 0 0 0 -0.0421 1.3217 4.7381 H 0 0 0 0 0 0 0.8653 1.0825 -0.4682 H 0 0 0 0 0 0 -0.0765 2.5941 -0.5777 H 0 0 0 0 0 0 -2.3988 0.3951 -2.4663 H 0 0 0 0 0 0 -1.7028 2.0162 -2.4284 H 0 0 0 0 0 0 -0.6766 0.6164 -2.7858 H 0 0 0 0 0 0 -1.2401 0.7999 -0.7443 N 0 3 0 0 0 0 -2.0259 1.1151 -0.1813 H 0 0 0 0 0 0 -1.1210 -0.1811 -0.5147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 44 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 3 8 1 10 -1 44 1 M END > ZINC03711097 > 24.211 > 0.000108484 > 1 > ZINC03711097-1511 $$$$ ZINC03742086 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.4532 -4.2822 2.2448 C 0 0 0 0 0 0 2.4638 -5.3848 1.9762 C 0 0 0 0 0 0 1.9836 -6.6383 1.5441 C 0 0 0 0 0 0 2.8711 -7.7058 1.3240 C 0 0 0 0 0 0 4.2483 -7.5310 1.5422 C 0 0 0 0 0 0 4.7491 -6.2844 1.9692 C 0 0 0 0 0 0 3.8598 -5.1984 2.1653 C 0 0 0 0 0 0 4.3952 -3.9666 2.6156 N 0 0 0 0 0 0 4.4022 -2.8185 1.9199 C 0 0 0 0 0 0 3.8366 -2.6530 0.8387 O 0 0 0 0 0 0 5.1566 -1.6161 2.5107 C 0 0 1 0 0 0 4.7765 -1.4383 3.5186 H 0 0 0 0 0 0 6.6015 -2.0325 2.5782 C 0 0 0 0 0 0 7.3132 -2.5640 1.4681 C 0 0 0 0 0 0 8.6679 -2.9307 1.5701 C 0 0 0 0 0 0 9.3501 -2.7699 2.7872 C 0 0 0 0 0 0 8.6724 -2.2413 3.8981 C 0 0 0 0 0 0 7.3171 -1.8772 3.7902 C 0 0 0 0 0 0 6.0066 0.5746 1.5510 C 0 0 0 0 0 0 5.6825 1.7049 0.5563 C 0 0 0 0 0 0 4.3664 2.3838 0.9522 C 0 0 0 0 0 0 3.2249 1.3649 1.0361 C 0 0 0 0 0 0 3.6059 0.2575 2.0329 C 0 0 0 0 0 0 4.0436 3.3315 -0.0013 O 0 0 0 0 0 0 4.3202 4.5892 0.5795 C 0 0 0 0 0 0 4.0359 4.3085 2.0478 C 0 0 0 0 0 0 4.5289 2.9897 2.1894 O 0 0 0 0 0 0 6.2450 -6.1316 2.1923 C 0 0 0 0 0 0 1.3945 -3.6071 1.3913 H 0 0 0 0 0 0 0.4585 -4.6978 2.4101 H 0 0 0 0 0 0 1.7180 -3.7105 3.1335 H 0 0 0 0 0 0 0.9258 -6.7939 1.3862 H 0 0 0 0 0 0 2.4931 -8.6639 0.9957 H 0 0 0 0 0 0 4.9166 -8.3644 1.3773 H 0 0 0 0 0 0 5.0120 -4.0319 3.4121 H 0 0 0 0 0 0 6.8255 -2.7105 0.5131 H 0 0 0 0 0 0 9.1876 -3.3406 0.7144 H 0 0 0 0 0 0 10.3910 -3.0531 2.8690 H 0 0 0 0 0 0 9.1970 -2.1177 4.8361 H 0 0 0 0 0 0 6.8313 -1.4745 4.6687 H 0 0 0 0 0 0 6.9231 0.0998 1.2029 H 0 0 0 0 0 0 6.2269 0.9935 2.5348 H 0 0 0 0 0 0 5.5868 1.3173 -0.4594 H 0 0 0 0 0 0 6.4790 2.4507 0.5419 H 0 0 0 0 0 0 2.3123 1.8759 1.3473 H 0 0 0 0 0 0 3.0410 0.9540 0.0418 H 0 0 0 0 0 0 2.7936 -0.4700 2.0679 H 0 0 0 0 0 0 3.6854 0.6784 3.0371 H 0 0 0 0 0 0 3.6992 5.3837 0.1645 H 0 0 0 0 0 0 5.3696 4.8457 0.4264 H 0 0 0 0 0 0 4.5268 5.0107 2.7222 H 0 0 0 0 0 0 2.9627 4.3241 2.2444 H 0 0 0 0 0 0 6.4557 -5.7796 3.2020 H 0 0 0 0 0 0 6.7646 -7.0813 2.0596 H 0 0 0 0 0 0 6.6640 -5.4228 1.4786 H 0 0 0 0 0 0 4.8893 -0.4097 1.6682 N 0 3 0 0 0 0 4.7345 -0.8356 0.7584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 56 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03742086 > 11_R_56_9_13_12 > 10.2604 > 9.18769e-05 > 1 > 11_R_56_9_13_12 > 11_R_56_9_13_12 > ZINC03742086-1512 $$$$ ZINC03742136 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.8145 -7.5946 -1.8078 C 0 0 0 0 0 0 -1.5675 -7.1407 -1.0345 C 0 0 0 0 0 0 -0.3529 -8.0285 -1.3439 C 0 0 0 0 0 0 -1.2613 -5.6696 -1.2833 C 0 0 0 0 0 0 -1.2960 -4.7492 -0.2158 C 0 0 0 0 0 0 -1.0156 -3.3872 -0.4372 C 0 0 0 0 0 0 -0.7030 -2.9248 -1.7381 C 0 0 0 0 0 0 -0.6569 -3.8502 -2.8018 C 0 0 0 0 0 0 -0.9380 -5.2111 -2.5775 C 0 0 0 0 0 0 -0.3876 -1.5722 -2.0375 N 0 0 0 0 0 0 -0.7230 -0.4610 -1.3579 C 0 0 0 0 0 0 -1.4128 -0.4366 -0.3387 O 0 0 0 0 0 0 -0.2325 0.8909 -1.9058 C 0 0 1 0 0 0 0.8553 0.8580 -1.9889 H 0 0 0 0 0 0 -0.8550 1.0367 -3.2662 C 0 0 0 0 0 0 -2.2556 0.9528 -3.4894 C 0 0 0 0 0 0 -2.8056 1.1156 -4.7745 C 0 0 0 0 0 0 -1.9668 1.3727 -5.8713 C 0 0 0 0 0 0 -0.5786 1.4647 -5.6772 C 0 0 0 0 0 0 -0.0341 1.2994 -4.3899 C 0 0 0 0 0 0 -0.8436 3.3337 -1.5372 C 0 0 0 0 0 0 -0.4908 4.3445 -0.4335 C 0 0 0 0 0 0 -0.1407 3.5037 0.7958 C 0 0 0 0 0 0 0.2550 2.1492 0.2133 C 0 0 0 0 0 0 -3.0616 -8.6318 -1.5796 H 0 0 0 0 0 0 -3.6802 -6.9862 -1.5439 H 0 0 0 0 0 0 -2.6727 -7.5201 -2.8861 H 0 0 0 0 0 0 -1.7888 -7.2602 0.0273 H 0 0 0 0 0 0 0.5125 -7.7257 -0.7536 H 0 0 0 0 0 0 -0.5604 -9.0728 -1.1085 H 0 0 0 0 0 0 -0.0713 -7.9785 -2.3958 H 0 0 0 0 0 0 -1.5364 -5.0845 0.7830 H 0 0 0 0 0 0 -1.0413 -2.7222 0.4124 H 0 0 0 0 0 0 -0.4141 -3.5314 -3.8051 H 0 0 0 0 0 0 -0.9049 -5.9055 -3.4047 H 0 0 0 0 0 0 0.0672 -1.4333 -2.9282 H 0 0 0 0 0 0 -2.9374 0.7475 -2.6746 H 0 0 0 0 0 0 -3.8743 1.0377 -4.9239 H 0 0 0 0 0 0 -2.3872 1.4949 -6.8606 H 0 0 0 0 0 0 0.0681 1.6606 -6.5221 H 0 0 0 0 0 0 1.0392 1.3780 -4.2816 H 0 0 0 0 0 0 -0.1995 3.5089 -2.4010 H 0 0 0 0 0 0 -1.8774 3.4410 -1.8703 H 0 0 0 0 0 0 0.3703 4.9426 -0.7383 H 0 0 0 0 0 0 -1.3079 5.0395 -0.2305 H 0 0 0 0 0 0 -1.0202 3.3929 1.4332 H 0 0 0 0 0 0 0.6486 3.9501 1.4036 H 0 0 0 0 0 0 0.1405 1.3409 0.9380 H 0 0 0 0 0 0 1.3013 2.1762 -0.0970 H 0 0 0 0 0 0 -0.6216 1.9807 -0.9665 N 0 3 0 0 0 0 -1.5045 1.6475 -0.5923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 50 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03742136 > 13_R_50_11_15_14 > 34.1988 > 9.97695e-05 > 1 > 13_R_50_11_15_14 > 13_R_50_11_15_14 > ZINC03742136-1513 $$$$ ZINC03742137 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.1690 4.2888 1.5780 C 0 0 0 0 0 0 1.0669 3.7122 0.6770 C 0 0 0 0 0 0 0.9540 4.4832 -0.6465 C 0 0 0 0 0 0 1.2641 2.2208 0.4390 C 0 0 0 0 0 0 0.2937 1.2991 0.8821 C 0 0 0 0 0 0 0.4709 -0.0806 0.6658 C 0 0 0 0 0 0 1.6245 -0.5612 0.0112 C 0 0 0 0 0 0 2.5929 0.3653 -0.4446 C 0 0 0 0 0 0 2.4128 1.7445 -0.2271 C 0 0 0 0 0 0 1.7233 -1.9643 -0.1890 N 0 0 0 0 0 0 2.8242 -2.7072 -0.4019 C 0 0 0 0 0 0 3.9755 -2.2727 -0.4291 O 0 0 0 0 0 0 2.6396 -4.2221 -0.6024 C 0 0 2 0 0 0 1.9601 -4.3833 -1.4412 H 0 0 0 0 0 0 2.0265 -4.7390 0.6687 C 0 0 0 0 0 0 2.6075 -4.5306 1.9483 C 0 0 0 0 0 0 2.0170 -5.0482 3.1161 C 0 0 0 0 0 0 0.8299 -5.7944 3.0329 C 0 0 0 0 0 0 0.2373 -6.0188 1.7793 C 0 0 0 0 0 0 0.8315 -5.4973 0.6149 C 0 0 0 0 0 0 4.0960 -6.2950 -0.5770 C 0 0 0 0 0 0 5.2011 -6.8135 -1.4945 C 0 0 0 0 0 0 4.9816 -6.0157 -2.7762 C 0 0 0 0 0 0 4.4534 -4.6580 -2.2940 C 0 0 0 0 0 0 3.1532 4.2100 1.1161 H 0 0 0 0 0 0 1.9896 5.3430 1.7917 H 0 0 0 0 0 0 2.2072 3.7633 2.5327 H 0 0 0 0 0 0 0.1210 3.8434 1.2052 H 0 0 0 0 0 0 0.1376 4.0948 -1.2562 H 0 0 0 0 0 0 0.7553 5.5406 -0.4688 H 0 0 0 0 0 0 1.8692 4.4152 -1.2348 H 0 0 0 0 0 0 -0.5936 1.6473 1.3916 H 0 0 0 0 0 0 -0.2906 -0.7609 1.0187 H 0 0 0 0 0 0 3.4808 0.0489 -0.9702 H 0 0 0 0 0 0 3.1622 2.4395 -0.5773 H 0 0 0 0 0 0 0.8591 -2.4701 -0.0592 H 0 0 0 0 0 0 3.5166 -3.9543 2.0596 H 0 0 0 0 0 0 2.4707 -4.8691 4.0818 H 0 0 0 0 0 0 0.3726 -6.1905 3.9297 H 0 0 0 0 0 0 -0.6781 -6.5917 1.7149 H 0 0 0 0 0 0 0.3450 -5.6922 -0.3312 H 0 0 0 0 0 0 4.3225 -6.4558 0.4785 H 0 0 0 0 0 0 3.1669 -6.8224 -0.8030 H 0 0 0 0 0 0 5.1509 -7.8925 -1.6519 H 0 0 0 0 0 0 6.1821 -6.5858 -1.0728 H 0 0 0 0 0 0 4.2277 -6.5099 -3.3922 H 0 0 0 0 0 0 5.8874 -5.9273 -3.3790 H 0 0 0 0 0 0 3.6902 -4.2750 -2.9738 H 0 0 0 0 0 0 5.2586 -3.9211 -2.2700 H 0 0 0 0 0 0 3.9535 -4.8563 -0.9070 N 0 3 0 0 0 0 4.5944 -4.3293 -0.3234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 50 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03742137 > 13_S_50_11_15_14 > 33.9121 > 9.41158e-05 > 1 > 13_S_50_11_15_14 > 13_S_50_11_15_14 > ZINC03742137-1514 $$$$ ZINC03767060 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.2396 -0.1971 -0.8212 C 0 0 0 0 0 0 6.1734 1.2400 0.9355 C 0 0 0 0 0 0 3.8015 1.4817 0.3145 C 0 0 0 0 0 0 2.4468 0.7529 0.2222 C 0 0 0 0 0 0 1.2720 1.7403 0.2147 C 0 0 0 0 0 0 -0.0120 1.0641 0.1329 N 0 0 0 0 0 0 -1.2238 1.6624 0.1084 C 0 0 0 0 0 0 -2.4204 0.9234 -0.0598 C 0 0 0 0 0 0 -3.6015 1.5813 -0.1144 N 0 0 0 0 0 0 -3.6173 2.9169 0.0041 N 0 0 0 0 0 0 -2.4603 3.5824 0.1756 C 0 0 0 0 0 0 -1.2506 3.0021 0.2304 N 0 0 0 0 0 0 -2.5245 5.0608 0.3084 C 0 0 0 0 0 0 -1.3461 5.8271 0.4952 C 0 0 0 0 0 0 -1.4071 7.2295 0.6213 C 0 0 0 0 0 0 -2.6485 7.8887 0.5625 C 0 0 0 0 0 0 -3.8280 7.1447 0.3778 C 0 0 0 0 0 0 -3.7661 5.7427 0.2520 C 0 0 0 0 0 0 -2.4834 -0.5457 -0.1883 C 0 0 0 0 0 0 -3.0623 -1.1426 -1.3308 C 0 0 0 0 0 0 -3.1148 -2.5436 -1.4652 C 0 0 0 0 0 0 -2.5916 -3.3679 -0.4518 C 0 0 0 0 0 0 -2.0210 -2.7884 0.6964 C 0 0 0 0 0 0 -1.9689 -1.3866 0.8255 C 0 0 0 0 0 0 5.4731 0.4785 -1.6462 H 0 0 0 0 0 0 6.0895 -0.8691 -0.6899 H 0 0 0 0 0 0 4.3928 -0.8151 -1.1208 H 0 0 0 0 0 0 5.9860 1.7104 1.9024 H 0 0 0 0 0 0 6.9943 0.5342 1.0743 H 0 0 0 0 0 0 6.5091 2.0146 0.2432 H 0 0 0 0 0 0 3.9358 2.1445 -0.5429 H 0 0 0 0 0 0 3.7746 2.1269 1.1953 H 0 0 0 0 0 0 2.3331 0.0706 1.0664 H 0 0 0 0 0 0 2.3968 0.1487 -0.6842 H 0 0 0 0 0 0 1.3557 2.4275 -0.6298 H 0 0 0 0 0 0 1.2825 2.3531 1.1184 H 0 0 0 0 0 0 -0.0440 0.0670 -0.0353 H 0 0 0 0 0 0 -0.3828 5.3422 0.5439 H 0 0 0 0 0 0 -0.5016 7.8016 0.7635 H 0 0 0 0 0 0 -2.6977 8.9643 0.6591 H 0 0 0 0 0 0 -4.7833 7.6486 0.3326 H 0 0 0 0 0 0 -4.6866 5.1937 0.1112 H 0 0 0 0 0 0 -3.4773 -0.5182 -2.1101 H 0 0 0 0 0 0 -3.5674 -2.9852 -2.3420 H 0 0 0 0 0 0 -2.6434 -4.4434 -0.5496 H 0 0 0 0 0 0 -1.6382 -3.4213 1.4844 H 0 0 0 0 0 0 -1.5477 -0.9532 1.7216 H 0 0 0 0 0 0 4.9594 0.5537 0.4290 N 0 3 0 0 0 0 4.7142 -0.1299 1.1339 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 48 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03767060 > 72.8501 > 6.77007e-05 > 1 > ZINC03767060-1515 $$$$ ZINC03767061 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 7.6933 3.6117 -0.0222 C 0 0 0 0 0 0 6.3042 3.0070 -0.0211 C 0 0 0 0 0 0 5.3766 3.3576 0.9795 C 0 0 0 0 0 0 4.0930 2.7782 0.9855 C 0 0 0 0 0 0 3.7145 1.8429 -0.0045 C 0 0 0 0 0 0 4.6574 1.4921 -0.9960 C 0 0 0 0 0 0 5.9415 2.0698 -1.0082 C 0 0 0 0 0 0 2.3658 1.2438 -0.0059 C 0 0 0 0 0 0 1.1615 1.9851 -0.0844 C 0 0 0 0 0 0 -0.0332 1.3665 -0.0677 N 0 0 0 0 0 0 -0.0100 0.0267 0.0191 C 0 0 0 0 0 0 1.1122 -0.7135 0.0819 N 0 0 0 0 0 0 2.3076 -0.1058 0.0698 N 0 0 0 0 0 0 -1.3128 -0.6872 0.0417 C 0 0 0 0 0 0 -2.5362 0.0284 -0.0033 C 0 0 0 0 0 0 -3.7720 -0.6489 0.0184 C 0 0 0 0 0 0 -3.8043 -2.0537 0.0855 C 0 0 0 0 0 0 -2.6006 -2.7801 0.1312 C 0 0 0 0 0 0 -1.3655 -2.1023 0.1096 C 0 0 0 0 0 0 1.1585 3.3317 -0.2005 N 0 0 0 0 0 0 -0.0163 4.1756 -0.3403 C 0 0 0 0 0 0 0.3522 5.6543 -0.5199 C 0 0 0 0 0 0 -0.9004 6.5375 -0.6797 C 0 0 0 0 0 0 -1.7445 8.6900 -1.5308 C 0 0 0 0 0 0 0.0099 8.6818 0.1856 C 0 0 0 0 0 0 8.3838 2.9653 0.5206 H 0 0 0 0 0 0 8.0656 3.7303 -1.0403 H 0 0 0 0 0 0 7.6968 4.5925 0.4539 H 0 0 0 0 0 0 5.6528 4.0581 1.7548 H 0 0 0 0 0 0 3.3989 3.0399 1.7715 H 0 0 0 0 0 0 4.3949 0.7654 -1.7524 H 0 0 0 0 0 0 6.6496 1.7795 -1.7717 H 0 0 0 0 0 0 -2.5351 1.1067 -0.0539 H 0 0 0 0 0 0 -4.6970 -0.0914 -0.0157 H 0 0 0 0 0 0 -4.7511 -2.5752 0.1027 H 0 0 0 0 0 0 -2.6224 -3.8596 0.1833 H 0 0 0 0 0 0 -0.4546 -2.6832 0.1460 H 0 0 0 0 0 0 2.0821 3.7405 -0.2609 H 0 0 0 0 0 0 -0.5970 3.8206 -1.1943 H 0 0 0 0 0 0 -0.6450 4.0420 0.5423 H 0 0 0 0 0 0 0.9391 5.9720 0.3426 H 0 0 0 0 0 0 0.9935 5.7574 -1.3969 H 0 0 0 0 0 0 -1.4929 6.1315 -1.5024 H 0 0 0 0 0 0 -1.5300 6.4690 0.2100 H 0 0 0 0 0 0 -2.5662 8.7347 -0.8135 H 0 0 0 0 0 0 -1.4756 9.7133 -1.7986 H 0 0 0 0 0 0 -2.1140 8.2063 -2.4368 H 0 0 0 0 0 0 0.9458 8.2272 0.5114 H 0 0 0 0 0 0 0.2361 9.7173 -0.0747 H 0 0 0 0 0 0 -0.6739 8.6935 1.0364 H 0 0 0 0 0 0 -0.5796 7.9611 -0.9711 N 0 3 0 0 0 0 0.1203 7.9562 -1.7022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 51 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03767061 > 70.4287 > 8.91497e-05 > 1 > ZINC03767061-1516 $$$$ ZINC03767129 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 7.3717 -2.8558 -0.3021 C 0 0 0 0 0 0 6.0471 -2.1225 -0.2487 C 0 0 0 0 0 0 5.1202 -2.2507 -1.3016 C 0 0 0 0 0 0 3.8985 -1.5516 -1.2549 C 0 0 0 0 0 0 3.5818 -0.7164 -0.1591 C 0 0 0 0 0 0 4.5244 -0.5885 0.8851 C 0 0 0 0 0 0 5.7466 -1.2865 0.8445 C 0 0 0 0 0 0 2.2968 0.0075 -0.1028 C 0 0 0 0 0 0 1.0250 -0.6151 -0.1501 C 0 0 0 0 0 0 -0.1053 0.1147 -0.1061 N 0 0 0 0 0 0 0.0550 1.4431 0.0123 C 0 0 0 0 0 0 1.2401 2.0741 0.0615 N 0 0 0 0 0 0 2.3705 1.3544 0.0068 N 0 0 0 0 0 0 -1.1686 2.2642 0.0309 C 0 0 0 0 0 0 -2.2316 1.9415 -0.8465 C 0 0 0 0 0 0 -3.4096 2.7144 -0.8655 C 0 0 0 0 0 0 -3.5381 3.8168 -0.0004 C 0 0 0 0 0 0 -2.4920 4.1390 0.8848 C 0 0 0 0 0 0 -1.3123 3.3687 0.9073 C 0 0 0 0 0 0 -0.3477 3.6902 1.8021 F 0 0 0 0 0 0 0.8911 -1.9584 -0.2149 N 0 0 0 0 0 0 -0.3591 -2.6990 -0.1875 C 0 0 0 0 0 0 -0.1304 -4.2100 -0.0469 C 0 0 0 0 0 0 -1.4607 -4.9848 0.0196 C 0 0 0 0 0 0 -2.5327 -7.0754 0.7619 C 0 0 0 0 0 0 -0.6816 -7.1801 -0.8467 C 0 0 0 0 0 0 8.1359 -2.2171 -0.7464 H 0 0 0 0 0 0 7.7017 -3.1373 0.6984 H 0 0 0 0 0 0 7.2956 -3.7645 -0.8997 H 0 0 0 0 0 0 5.3511 -2.8710 -2.1561 H 0 0 0 0 0 0 3.2065 -1.6420 -2.0802 H 0 0 0 0 0 0 4.3104 0.0594 1.7240 H 0 0 0 0 0 0 6.4565 -1.1657 1.6508 H 0 0 0 0 0 0 -2.1330 1.1016 -1.5185 H 0 0 0 0 0 0 -4.2118 2.4664 -1.5465 H 0 0 0 0 0 0 -4.4382 4.4153 -0.0126 H 0 0 0 0 0 0 -2.5903 4.9795 1.5566 H 0 0 0 0 0 0 1.7711 -2.4581 -0.2059 H 0 0 0 0 0 0 -0.9633 -2.3295 0.6438 H 0 0 0 0 0 0 -0.9141 -2.4760 -1.1007 H 0 0 0 0 0 0 0.4720 -4.5506 -0.8897 H 0 0 0 0 0 0 0.4521 -4.3975 0.8569 H 0 0 0 0 0 0 -2.0628 -4.5477 0.8191 H 0 0 0 0 0 0 -2.0302 -4.8428 -0.9014 H 0 0 0 0 0 0 -3.3099 -7.0350 -0.0037 H 0 0 0 0 0 0 -2.3672 -8.1233 1.0183 H 0 0 0 0 0 0 -2.9152 -6.5813 1.6568 H 0 0 0 0 0 0 0.3074 -6.7998 -1.1037 H 0 0 0 0 0 0 -0.5592 -8.2363 -0.6007 H 0 0 0 0 0 0 -1.3103 -7.1154 -1.7367 H 0 0 0 0 0 0 -1.2789 -6.4366 0.2914 N 0 3 0 0 0 0 -0.6272 -6.5067 1.0627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 51 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 51 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03767129 > 77.4832 > 0.000102526 > 1 > ZINC03767129-1517 $$$$ ZINC03775004 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -8.9162 1.1957 0.0164 C 0 0 0 0 0 0 -8.3337 2.3769 0.8022 C 0 0 0 0 0 0 -6.7935 2.3954 0.7723 C 0 0 0 0 0 0 -4.7820 3.1898 1.9590 C 0 0 0 0 0 0 -4.2030 4.3000 2.8510 C 0 0 0 0 0 0 -4.3724 5.5926 2.1931 N 0 0 0 0 0 0 -5.7799 5.9110 1.9823 C 0 0 0 0 0 0 -6.4157 4.8406 1.0756 C 0 0 0 0 0 0 -3.3830 6.1371 1.3791 C 0 0 0 0 0 0 -3.5618 7.3786 0.9687 N 0 0 0 0 0 0 -2.6262 7.9035 0.1565 C 0 0 0 0 0 0 -2.7309 9.2335 -0.2925 C 0 0 0 0 0 0 -1.7628 9.7864 -1.1544 C 0 0 0 0 0 0 -0.6754 9.0022 -1.5835 C 0 0 0 0 0 0 -0.5564 7.6683 -1.1493 C 0 0 0 0 0 0 -1.5315 7.1299 -0.2833 C 0 0 0 0 0 0 -1.4762 5.8070 0.1827 C 0 0 0 0 0 0 -2.4167 5.3159 1.0142 N 0 0 0 0 0 0 -0.4671 4.9555 -0.2152 O 0 0 0 0 0 0 -0.7375 3.6162 -0.3557 C 0 0 0 0 0 0 -0.3515 2.7087 0.6524 C 0 0 0 0 0 0 -0.6269 1.3344 0.5107 C 0 0 0 0 0 0 -1.2832 0.8626 -0.6430 C 0 0 0 0 0 0 -1.6618 1.7652 -1.6562 C 0 0 0 0 0 0 -1.3875 3.1398 -1.5140 C 0 0 0 0 0 0 -10.0068 1.2054 0.0501 H 0 0 0 0 0 0 -8.6237 1.2291 -1.0342 H 0 0 0 0 0 0 -8.5876 0.2387 0.4242 H 0 0 0 0 0 0 -8.6904 2.3199 1.8319 H 0 0 0 0 0 0 -8.7430 3.2957 0.3815 H 0 0 0 0 0 0 -6.4302 2.4927 -0.2530 H 0 0 0 0 0 0 -6.4389 1.4258 1.1280 H 0 0 0 0 0 0 -4.1927 3.1064 1.0428 H 0 0 0 0 0 0 -4.6935 2.2317 2.4738 H 0 0 0 0 0 0 -3.1507 4.1065 3.0706 H 0 0 0 0 0 0 -4.7047 4.3224 3.8193 H 0 0 0 0 0 0 -6.2848 5.9539 2.9483 H 0 0 0 0 0 0 -5.9085 6.9004 1.5396 H 0 0 0 0 0 0 -5.9810 4.9071 0.0761 H 0 0 0 0 0 0 -7.4785 5.0584 0.9696 H 0 0 0 0 0 0 -3.5627 9.8354 0.0398 H 0 0 0 0 0 0 -1.8524 10.8118 -1.4854 H 0 0 0 0 0 0 0.0698 9.4274 -2.2444 H 0 0 0 0 0 0 0.2811 7.0682 -1.4780 H 0 0 0 0 0 0 0.1593 3.0699 1.5335 H 0 0 0 0 0 0 -0.3194 0.6409 1.2805 H 0 0 0 0 0 0 -1.4777 -0.1945 -0.7595 H 0 0 0 0 0 0 -2.1462 1.4009 -2.5510 H 0 0 0 0 0 0 -1.6659 3.8283 -2.2987 H 0 0 0 0 0 0 -6.2078 3.4656 1.6213 N 0 3 0 0 0 0 -6.6921 3.4440 2.5069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 50 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03775004 > -66.4164 > 8.74045e-05 > 1 > ZINC03775004-1518 $$$$ ZINC03775019 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.5753 -3.9953 -2.9972 C 0 0 0 0 0 0 -7.7292 -4.9356 -1.0403 C 0 0 0 0 0 0 -5.3568 -5.5001 -1.4342 C 0 0 0 0 0 0 -3.9595 -4.8633 -1.4893 C 0 0 0 0 0 0 -3.9960 -3.7600 -0.5959 O 0 0 0 0 0 0 -2.8902 -2.9410 -0.5284 C 0 0 0 0 0 0 -2.9903 -1.8008 0.2927 C 0 0 0 0 0 0 -1.9140 -0.9004 0.4070 C 0 0 0 0 0 0 -0.7082 -1.1209 -0.2898 C 0 0 0 0 0 0 -0.6081 -2.2648 -1.1104 C 0 0 0 0 0 0 -1.6800 -3.1705 -1.2292 C 0 0 0 0 0 0 0.4136 -0.1672 -0.1659 C 0 0 0 0 0 0 1.7054 -0.5164 0.2929 C 0 0 0 0 0 0 2.6998 0.4782 0.3233 C 0 0 0 0 0 0 2.3684 1.7835 -0.0791 C 0 0 0 0 0 0 1.0543 2.0413 -0.4990 C 0 0 0 0 0 0 0.0995 1.0925 -0.5409 N 0 0 0 0 0 0 2.0467 -1.8842 0.7474 C 0 0 0 0 0 0 2.6791 -2.6560 0.0278 O 0 0 0 0 0 0 1.6107 -2.3010 2.0845 C 0 0 0 0 0 0 1.7709 -3.5246 2.6840 C 0 0 0 0 0 0 1.2319 -3.5762 4.0044 C 0 0 0 0 0 0 0.6677 -2.3895 4.3958 C 0 0 0 0 0 0 0.7902 -1.1776 3.1481 S 0 0 0 0 0 0 -6.8553 -4.8031 -3.6757 H 0 0 0 0 0 0 -7.3453 -3.2243 -3.0603 H 0 0 0 0 0 0 -5.6501 -3.5494 -3.3638 H 0 0 0 0 0 0 -7.6308 -5.1932 0.0157 H 0 0 0 0 0 0 -8.4819 -4.1485 -1.1115 H 0 0 0 0 0 0 -8.1073 -5.8129 -1.5683 H 0 0 0 0 0 0 -5.4505 -6.2975 -2.1736 H 0 0 0 0 0 0 -5.4612 -5.9740 -0.4562 H 0 0 0 0 0 0 -3.7249 -4.5372 -2.5037 H 0 0 0 0 0 0 -3.2010 -5.5861 -1.1832 H 0 0 0 0 0 0 -3.8988 -1.6036 0.8426 H 0 0 0 0 0 0 -2.0056 -0.0241 1.0336 H 0 0 0 0 0 0 0.3081 -2.4456 -1.6560 H 0 0 0 0 0 0 -1.5330 -4.0284 -1.8672 H 0 0 0 0 0 0 3.7015 0.2494 0.6590 H 0 0 0 0 0 0 3.1049 2.5741 -0.0642 H 0 0 0 0 0 0 0.7621 3.0330 -0.8115 H 0 0 0 0 0 0 2.2594 -4.3709 2.2214 H 0 0 0 0 0 0 1.2839 -4.4679 4.6135 H 0 0 0 0 0 0 0.2008 -2.1477 5.3411 H 0 0 0 0 0 0 -6.4331 -4.4861 -1.6037 N 0 3 0 0 0 0 -6.1361 -3.6936 -1.0430 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 45 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03775019 > 23.1906 > 7.36097e-05 > 1 > ZINC03775019-1519 $$$$ ZINC03775055 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.7594 -6.1637 0.1478 C 0 0 0 0 0 0 -4.0579 -4.9226 0.1712 C 0 0 0 0 0 0 -4.8164 -3.8695 0.6283 C 0 0 0 0 0 0 -6.4399 -4.4093 1.0147 S 0 0 0 0 0 0 -6.0534 -6.0492 0.5790 C 0 0 0 0 0 0 -4.4016 -2.4239 0.7673 C 0 0 0 0 0 0 -4.8788 -1.6003 -0.4102 C 0 0 0 0 0 0 -5.4089 -2.0497 -1.5978 C 0 0 0 0 0 0 -5.7292 -1.0064 -2.5149 C 0 0 0 0 0 0 -5.4352 0.2386 -2.0281 C 0 0 0 0 0 0 -4.7601 0.1506 -0.4269 S 0 0 0 0 0 0 -4.9011 -1.8521 2.1273 C 0 0 0 0 0 0 -5.9071 -1.1545 2.2435 O 0 0 0 0 0 0 -4.0001 -2.0645 3.1234 O 0 0 0 0 0 0 -3.7122 -1.0092 4.0327 C 0 0 0 0 0 0 -2.7516 -0.1185 3.3514 C 0 0 0 0 0 0 -2.0465 0.4555 2.5359 C 0 0 0 0 0 0 -1.3086 1.0171 1.3916 C 0 0 0 0 0 0 0.0935 -0.8924 0.6349 C 0 0 0 0 0 0 0.2078 -2.0680 -0.3552 C 0 0 0 0 0 0 0.1161 -1.5909 -1.8108 C 0 0 0 0 0 0 -1.1476 -0.7444 -2.0110 C 0 0 0 0 0 0 -1.1889 0.4192 -1.0073 C 0 0 0 0 0 0 -2.9772 -2.3505 0.7998 O 0 0 0 0 0 0 -4.2994 -7.0842 -0.1850 H 0 0 0 0 0 0 -3.0308 -4.8478 -0.1554 H 0 0 0 0 0 0 -6.8073 -6.8219 0.6605 H 0 0 0 0 0 0 -5.5845 -3.0887 -1.8408 H 0 0 0 0 0 0 -6.1678 -1.2062 -3.4833 H 0 0 0 0 0 0 -5.6016 1.1959 -2.5049 H 0 0 0 0 0 0 -3.2509 -1.4075 4.9365 H 0 0 0 0 0 0 -4.6049 -0.4506 4.3196 H 0 0 0 0 0 0 -0.3589 1.4424 1.7203 H 0 0 0 0 0 0 -1.9209 1.8284 0.9938 H 0 0 0 0 0 0 0.9764 -0.2559 0.5490 H 0 0 0 0 0 0 0.0893 -1.2834 1.6536 H 0 0 0 0 0 0 -0.5757 -2.8019 -0.1642 H 0 0 0 0 0 0 1.1511 -2.5944 -0.1993 H 0 0 0 0 0 0 0.1074 -2.4467 -2.4882 H 0 0 0 0 0 0 1.0009 -1.0059 -2.0683 H 0 0 0 0 0 0 -2.0374 -1.3678 -1.8974 H 0 0 0 0 0 0 -1.1779 -0.3588 -3.0316 H 0 0 0 0 0 0 -2.1004 0.9953 -1.1692 H 0 0 0 0 0 0 -0.3561 1.1010 -1.1903 H 0 0 0 0 0 0 -2.7704 -2.9048 1.5444 H 0 0 0 0 0 0 -1.1334 -0.0793 0.3938 N 0 3 0 0 0 0 -1.9239 -0.7175 0.4878 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 3 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03775055 > 52.3257 > 0.000124151 > 1 > ZINC03775055-1520 $$$$ ZINC03775410 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.1494 3.8376 0.9356 C 0 0 0 0 0 0 -0.9331 2.9098 0.8915 C 0 0 0 0 0 0 -0.3998 2.7384 -0.2046 O 0 0 0 0 0 0 -0.5324 2.2526 2.0149 N 0 0 0 0 0 0 0.7316 1.6096 2.0331 C 0 0 0 0 0 0 0.9399 0.4696 1.2191 C 0 0 0 0 0 0 2.1491 -0.2415 1.2791 C 0 0 0 0 0 0 3.1536 0.1825 2.1626 C 0 0 0 0 0 0 2.9576 1.3276 2.9570 C 0 0 0 0 0 0 1.7554 2.0817 2.8974 C 0 0 0 0 0 0 1.6244 3.2283 3.6322 N 0 0 0 0 0 0 2.8413 3.9104 4.0914 C 0 0 0 0 0 0 2.4773 5.3166 4.5263 C 0 0 0 0 0 0 0.9910 5.2646 4.6295 C 0 0 0 0 0 0 0.5407 4.0631 4.0708 C 0 0 0 0 0 0 -0.8328 3.7247 3.9929 C 0 0 0 0 0 0 -1.7522 4.6518 4.5365 C 0 0 0 0 0 0 -1.3102 5.8670 5.1085 C 0 0 0 0 0 0 0.0643 6.1834 5.1523 C 0 0 0 0 0 0 -1.1957 2.4144 3.3236 C 0 0 2 0 0 0 -2.2680 2.4666 3.1375 H 0 0 0 0 0 0 -1.0404 1.2208 4.3076 C 0 0 0 0 0 0 -1.5326 -0.1366 3.7701 C 0 0 0 0 0 0 -1.0518 -1.3047 4.6519 C 0 0 0 0 0 0 -0.5882 -3.0357 2.9361 C 0 0 0 0 0 0 -1.4251 -3.6882 5.1485 C 0 0 0 0 0 0 -2.0027 4.6427 1.6544 H 0 0 0 0 0 0 -3.0589 3.2906 1.1796 H 0 0 0 0 0 0 -2.2974 4.3013 -0.0402 H 0 0 0 0 0 0 0.1704 0.1484 0.5317 H 0 0 0 0 0 0 2.3129 -1.0974 0.6398 H 0 0 0 0 0 0 4.0919 -0.3515 2.2131 H 0 0 0 0 0 0 3.7707 1.6181 3.6042 H 0 0 0 0 0 0 3.6140 3.9409 3.3210 H 0 0 0 0 0 0 3.2415 3.3648 4.9472 H 0 0 0 0 0 0 2.7583 6.0503 3.7700 H 0 0 0 0 0 0 2.9408 5.5916 5.4740 H 0 0 0 0 0 0 -2.8113 4.4427 4.5056 H 0 0 0 0 0 0 -2.0306 6.5664 5.5094 H 0 0 0 0 0 0 0.3998 7.1165 5.5815 H 0 0 0 0 0 0 -0.0025 1.1400 4.6305 H 0 0 0 0 0 0 -1.5928 1.4526 5.2197 H 0 0 0 0 0 0 -2.6217 -0.1251 3.7069 H 0 0 0 0 0 0 -1.1764 -0.2691 2.7520 H 0 0 0 0 0 0 0.0304 -1.2560 4.7937 H 0 0 0 0 0 0 -1.4923 -1.1804 5.6433 H 0 0 0 0 0 0 0.4675 -3.1027 3.2058 H 0 0 0 0 0 0 -0.8968 -4.0098 2.5530 H 0 0 0 0 0 0 -0.6764 -2.3297 2.1101 H 0 0 0 0 0 0 -2.1101 -3.4333 5.9590 H 0 0 0 0 0 0 -1.7507 -4.6466 4.7402 H 0 0 0 0 0 0 -0.4308 -3.8255 5.5779 H 0 0 0 0 0 0 -1.4189 -2.6369 4.1018 N 0 3 0 0 0 0 -2.3736 -2.5646 3.7748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 53 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 53 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03775410 > 20_S_4_16_22_21 > 69.0292 > 9.39287e-05 > 1 > 20_S_4_16_22_21 > 20_S_4_16_22_21 > ZINC03775410-1521 $$$$ ZINC03775412 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.9166 9.4289 2.6013 C 0 0 0 0 0 0 0.2871 8.2323 2.2114 C 0 0 0 0 0 0 0.9665 7.3160 1.3842 C 0 0 0 0 0 0 2.2799 7.5833 0.9340 C 0 0 0 0 0 0 2.8994 8.7885 1.3335 C 0 0 0 0 0 0 2.2241 9.7065 2.1619 C 0 0 0 0 0 0 2.9905 6.6362 0.0770 C 0 0 0 0 0 0 4.1478 6.7729 -0.6522 C 0 0 0 0 0 0 4.3693 5.5123 -1.2947 C 0 0 0 0 0 0 5.3401 4.9648 -2.1616 C 0 0 0 0 0 0 5.2420 3.6305 -2.6068 C 0 0 0 0 0 0 4.1687 2.8144 -2.1937 C 0 0 0 0 0 0 3.1725 3.3272 -1.3274 C 0 0 0 0 0 0 3.2986 4.6688 -0.9002 C 0 0 0 0 0 0 2.4667 5.3749 -0.0522 O 0 0 0 0 0 0 2.0316 2.4893 -0.8776 C 0 0 0 0 0 0 1.0493 2.9043 -0.2579 O 0 0 0 0 0 0 2.1932 1.1796 -1.1484 O 0 0 0 0 0 0 1.1715 0.2408 -0.8335 C 0 0 0 0 0 0 1.1457 -0.1224 0.6719 C 0 0 0 0 0 0 -1.0550 0.8525 1.3995 C 0 0 0 0 0 0 -1.5448 1.5342 2.6733 C 0 0 0 0 0 0 -0.5291 1.0828 3.7200 C 0 0 0 0 0 0 0.7786 0.8874 2.9398 C 0 0 0 0 0 0 0.3972 10.1349 3.2339 H 0 0 0 0 0 0 -0.7188 8.0210 2.5439 H 0 0 0 0 0 0 0.4679 6.4056 1.0869 H 0 0 0 0 0 0 3.9031 9.0167 1.0076 H 0 0 0 0 0 0 2.7096 10.6252 2.4591 H 0 0 0 0 0 0 4.7696 7.6507 -0.7371 H 0 0 0 0 0 0 6.1679 5.5793 -2.4862 H 0 0 0 0 0 0 5.9972 3.2331 -3.2731 H 0 0 0 0 0 0 4.1244 1.7981 -2.5606 H 0 0 0 0 0 0 1.3945 -0.6604 -1.4055 H 0 0 0 0 0 0 0.1981 0.5873 -1.1843 H 0 0 0 0 0 0 0.6810 -1.1001 0.8097 H 0 0 0 0 0 0 2.1747 -0.2260 1.0215 H 0 0 0 0 0 0 -1.4165 1.3541 0.5001 H 0 0 0 0 0 0 -1.4143 -0.1784 1.3794 H 0 0 0 0 0 0 -2.5702 1.2652 2.9330 H 0 0 0 0 0 0 -1.5062 2.6192 2.5579 H 0 0 0 0 0 0 -0.8458 0.1324 4.1539 H 0 0 0 0 0 0 -0.4281 1.7960 4.5401 H 0 0 0 0 0 0 1.2668 -0.0393 3.2484 H 0 0 0 0 0 0 1.4764 1.7046 3.1319 H 0 0 0 0 0 0 0.4217 0.8827 1.4992 N 0 3 0 0 0 0 0.6883 1.8017 1.1450 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03775412 > 40.9281 > 8.11153e-05 > 1 > ZINC03775412-1522 $$$$ ZINC03775612 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.1015 6.4680 -0.3333 C 0 0 0 0 0 0 1.3970 5.7928 0.8658 C 0 0 0 0 0 0 1.4978 4.3882 0.8783 C 0 0 0 0 0 0 1.3069 3.6496 -0.3098 C 0 0 0 0 0 0 1.0066 4.3338 -1.5106 C 0 0 0 0 0 0 0.9060 5.7384 -1.5210 C 0 0 0 0 0 0 1.4057 2.1323 -0.2822 C 0 0 1 0 0 0 1.9572 1.8614 0.6216 H 0 0 0 0 0 0 -0.0113 1.5137 -0.2066 C 0 0 0 0 0 0 -0.0391 -0.0122 0.0246 C 0 0 0 0 0 0 -2.3683 -0.3841 -0.8104 C 0 0 0 0 0 0 -3.3981 -1.4903 -0.5979 C 0 0 0 0 0 0 -2.5562 -2.6398 -0.0527 C 0 0 0 0 0 0 -1.4272 -1.9562 0.7311 C 0 0 0 0 0 0 2.1637 1.6469 -1.4265 N 0 0 0 0 0 0 2.9326 0.5563 -1.4840 C 0 0 0 0 0 0 2.9461 -0.3020 -0.5998 O 0 0 0 0 0 0 3.7630 0.4586 -2.7365 C 0 0 0 0 0 0 4.7107 -0.5715 -2.8817 C 0 0 0 0 0 0 5.4701 -0.6366 -4.0622 C 0 0 0 0 0 0 5.2486 0.3323 -5.0581 C 0 0 0 0 0 0 5.9905 0.3024 -6.2572 C 0 0 0 0 0 0 5.7624 1.2770 -7.2467 C 0 0 0 0 0 0 4.7959 2.2776 -7.0364 C 0 0 0 0 0 0 4.0581 2.3002 -5.8364 C 0 0 0 0 0 0 4.2708 1.3359 -4.8333 C 0 0 0 0 0 0 3.5434 1.3879 -3.6977 N 0 0 0 0 0 0 1.0289 7.5466 -0.3429 H 0 0 0 0 0 0 1.5518 6.3564 1.7753 H 0 0 0 0 0 0 1.7319 3.8879 1.8071 H 0 0 0 0 0 0 0.8497 3.7929 -2.4326 H 0 0 0 0 0 0 0.6818 6.2602 -2.4409 H 0 0 0 0 0 0 -0.5612 1.7718 -1.1129 H 0 0 0 0 0 0 -0.5399 1.9997 0.6152 H 0 0 0 0 0 0 0.3666 -0.5373 -0.8412 H 0 0 0 0 0 0 0.6083 -0.2544 0.8699 H 0 0 0 0 0 0 -2.8228 0.6081 -0.8296 H 0 0 0 0 0 0 -1.8657 -0.5381 -1.7679 H 0 0 0 0 0 0 -3.9332 -1.7536 -1.5123 H 0 0 0 0 0 0 -4.1393 -1.1826 0.1422 H 0 0 0 0 0 0 -2.1357 -3.2121 -0.8821 H 0 0 0 0 0 0 -3.1361 -3.3339 0.5585 H 0 0 0 0 0 0 -0.4774 -2.4649 0.5508 H 0 0 0 0 0 0 -1.6180 -2.0006 1.8048 H 0 0 0 0 0 0 2.3223 2.2552 -2.2239 H 0 0 0 0 0 0 4.8566 -1.2943 -2.0895 H 0 0 0 0 0 0 6.2092 -1.4130 -4.1981 H 0 0 0 0 0 0 6.7359 -0.4619 -6.4235 H 0 0 0 0 0 0 6.3314 1.2594 -8.1674 H 0 0 0 0 0 0 4.6228 3.0283 -7.7950 H 0 0 0 0 0 0 3.3213 3.0709 -5.6774 H 0 0 0 0 0 0 -1.4013 -0.5333 0.3026 N 0 3 0 0 0 0 -1.7742 -0.0083 1.0824 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03775612 > 7_R_15_4_9_8 > 19.1737 > 9.75765e-05 > 1 > 7_R_15_4_9_8 > 7_R_15_4_9_8 > ZINC03775612-1523 $$$$ ZINC03775691 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.1536 2.1145 -0.5713 C 0 0 0 0 0 0 -0.2091 1.5219 -0.1192 C 0 0 1 0 0 0 -0.9276 1.7549 -0.9076 H 0 0 0 0 0 0 -0.1542 -0.0306 0.0208 C 0 0 1 0 0 0 -1.1387 -0.4317 0.2583 H 0 0 0 0 0 0 0.4048 -0.8171 -1.1660 C 0 0 0 0 0 0 1.6996 -1.2611 -0.6869 N 0 0 0 0 0 0 1.8344 -1.0169 0.6765 C 0 0 0 0 0 0 2.7460 -1.3049 1.4409 O 0 0 0 0 0 0 0.7387 -0.3502 1.0651 O 0 0 0 0 0 0 2.6492 -1.9205 -1.5345 C 0 0 0 0 0 0 2.2268 -2.4575 -2.7747 C 0 0 0 0 0 0 3.1373 -3.0983 -3.6373 C 0 0 0 0 0 0 4.5020 -3.2139 -3.2828 C 0 0 0 0 0 0 4.9265 -2.6741 -2.0556 C 0 0 0 0 0 0 4.0187 -2.0343 -1.1913 C 0 0 0 0 0 0 5.4618 -3.8211 -4.0609 O 0 0 0 0 0 0 5.0650 -4.4083 -5.2949 C 0 0 0 0 0 0 6.2258 -5.0490 -6.0343 C 0 0 0 0 0 0 7.5582 -4.6857 -5.7477 C 0 0 0 0 0 0 8.6185 -5.2813 -6.4562 C 0 0 0 0 0 0 8.3545 -6.2369 -7.4565 C 0 0 0 0 0 0 7.0201 -6.6050 -7.7596 C 0 0 0 0 0 0 5.9684 -6.0011 -7.0423 C 0 0 0 0 0 0 6.6674 -7.5251 -8.7222 O 0 0 0 0 0 0 7.7059 -8.1611 -9.4532 C 0 0 0 0 0 0 -0.5079 3.6201 1.2462 C 0 0 0 0 0 0 -2.1187 1.8005 1.4770 C 0 0 0 0 0 0 1.9181 2.0232 0.2022 H 0 0 0 0 0 0 1.5465 1.6207 -1.4599 H 0 0 0 0 0 0 1.0783 3.1673 -0.8454 H 0 0 0 0 0 0 -0.2197 -1.6896 -1.3642 H 0 0 0 0 0 0 0.4708 -0.2335 -2.0846 H 0 0 0 0 0 0 1.1967 -2.4019 -3.0902 H 0 0 0 0 0 0 2.7625 -3.4960 -4.5680 H 0 0 0 0 0 0 5.9668 -2.7538 -1.7742 H 0 0 0 0 0 0 4.4134 -1.6327 -0.2705 H 0 0 0 0 0 0 4.3083 -5.1731 -5.1121 H 0 0 0 0 0 0 4.6308 -3.6501 -5.9483 H 0 0 0 0 0 0 7.7717 -3.9518 -4.9839 H 0 0 0 0 0 0 9.6384 -5.0042 -6.2322 H 0 0 0 0 0 0 9.1937 -6.6713 -7.9779 H 0 0 0 0 0 0 4.9508 -6.2790 -7.2736 H 0 0 0 0 0 0 8.3653 -8.7302 -8.7964 H 0 0 0 0 0 0 7.2684 -8.8601 -10.1658 H 0 0 0 0 0 0 8.2948 -7.4387 -10.0198 H 0 0 0 0 0 0 -0.9717 4.1375 0.4044 H 0 0 0 0 0 0 -0.9419 4.0227 2.1632 H 0 0 0 0 0 0 0.5494 3.8864 1.2749 H 0 0 0 0 0 0 -2.2611 0.7307 1.6269 H 0 0 0 0 0 0 -2.4362 2.2780 2.4060 H 0 0 0 0 0 0 -2.7986 2.1297 0.6891 H 0 0 0 0 0 0 -0.7086 2.1483 1.1539 N 0 3 0 0 0 0 -0.1428 1.7489 1.8957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 53 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03775691 > 2_S_53_4_1_3 > 4_R_10_2_6_5 > 57.3267 > 9.55652e-05 > 1 > 2_S_53_4_1_3 > 4_R_10_2_6_5 > 2_S_53_4_1_3 > 4_R_10_2_6_5 > ZINC03775691-1524 $$$$ ZINC03776172 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.2637 5.0645 -0.0443 C 0 0 0 0 0 0 9.4264 3.1965 -1.1310 C 0 0 0 0 0 0 6.9736 3.1319 -0.8911 C 0 0 0 0 0 0 5.6823 3.8220 -1.4042 C 0 0 0 0 0 0 4.4436 3.0522 -1.1395 N 0 0 0 0 0 0 3.4274 3.0789 -2.1585 C 0 0 0 0 0 0 3.2763 4.2473 -2.9498 C 0 0 0 0 0 0 2.3537 4.2985 -4.0099 C 0 0 0 0 0 0 1.5616 3.1779 -4.3040 C 0 0 0 0 0 0 1.6787 2.0187 -3.5197 C 0 0 0 0 0 0 2.5900 1.9655 -2.4415 C 0 0 0 0 0 0 2.6040 0.7200 -1.5746 C 0 0 0 0 0 0 2.3593 1.0482 -0.0881 C 0 0 1 0 0 0 2.1671 0.1043 0.4242 H 0 0 0 0 0 0 3.6244 1.5800 0.4288 N 0 0 0 0 0 0 4.1696 2.7929 0.1699 C 0 0 0 0 0 0 4.6878 3.4736 1.0615 O 0 0 0 0 0 0 3.7936 1.1350 1.7550 O 0 0 0 0 0 0 4.7356 0.0758 1.8213 C 0 0 0 0 0 0 1.1221 1.9318 0.1775 C 0 0 0 0 0 0 -0.0567 1.7640 -0.5886 C 0 0 0 0 0 0 -1.1989 2.5496 -0.3423 C 0 0 0 0 0 0 -1.1900 3.5019 0.6920 C 0 0 0 0 0 0 -0.0411 3.6560 1.4875 C 0 0 0 0 0 0 1.1008 2.8710 1.2389 C 0 0 0 0 0 0 8.3522 4.6492 0.9615 H 0 0 0 0 0 0 9.1330 5.7001 -0.2207 H 0 0 0 0 0 0 7.3873 5.7129 -0.0570 H 0 0 0 0 0 0 9.3908 2.4701 -1.9447 H 0 0 0 0 0 0 10.2891 3.8406 -1.3101 H 0 0 0 0 0 0 9.5995 2.6532 -0.2000 H 0 0 0 0 0 0 6.9165 2.8339 0.1571 H 0 0 0 0 0 0 7.0976 2.2053 -1.4551 H 0 0 0 0 0 0 5.8055 3.9714 -2.4776 H 0 0 0 0 0 0 5.5565 4.8150 -0.9691 H 0 0 0 0 0 0 3.8552 5.1365 -2.7517 H 0 0 0 0 0 0 2.2494 5.1994 -4.5979 H 0 0 0 0 0 0 0.8497 3.2140 -5.1171 H 0 0 0 0 0 0 1.0395 1.1758 -3.7417 H 0 0 0 0 0 0 3.5499 0.1937 -1.7095 H 0 0 0 0 0 0 1.8391 0.0244 -1.9209 H 0 0 0 0 0 0 5.7203 0.3952 1.4790 H 0 0 0 0 0 0 4.8348 -0.2543 2.8561 H 0 0 0 0 0 0 4.4167 -0.7833 1.2291 H 0 0 0 0 0 0 -0.1052 1.0317 -1.3796 H 0 0 0 0 0 0 -2.0873 2.4167 -0.9431 H 0 0 0 0 0 0 -2.0683 4.1013 0.8855 H 0 0 0 0 0 0 -0.0393 4.3701 2.2987 H 0 0 0 0 0 0 1.9524 2.9957 1.8924 H 0 0 0 0 0 0 8.1748 3.9893 -1.0660 N 0 3 0 0 0 0 8.0808 4.4429 -1.9652 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03776172 > 13_R_15_20_12_14 > 80.5983 > 8.15561e-05 > 1 > 13_R_15_20_12_14 > 13_R_15_20_12_14 > ZINC03776172-1525 $$$$ ZINC03776479 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.5223 1.5197 3.2719 C 0 0 0 0 0 0 4.9241 2.6610 2.7063 C 0 0 0 0 0 0 4.0516 2.5272 1.6084 C 0 0 0 0 0 0 3.7676 1.2547 1.0617 C 0 0 0 0 0 0 4.3760 0.1178 1.6377 C 0 0 0 0 0 0 5.2480 0.2474 2.7366 C 0 0 0 0 0 0 2.8545 1.1103 -0.0687 C 0 0 0 0 0 0 2.6750 0.0815 -0.9631 C 0 0 0 0 0 0 1.6179 0.4905 -1.8405 C 0 0 0 0 0 0 0.9255 -0.0571 -2.9438 C 0 0 0 0 0 0 -0.1232 0.6533 -3.5674 C 0 0 0 0 0 0 -0.4998 1.9317 -3.1037 C 0 0 0 0 0 0 0.1843 2.5166 -2.0141 C 0 0 0 0 0 0 1.2248 1.7821 -1.4085 C 0 0 0 0 0 0 1.9839 2.1408 -0.3113 O 0 0 0 0 0 0 -0.1791 3.8504 -1.4953 C 0 0 0 0 0 0 0.5970 4.6116 -0.9133 O 0 0 0 0 0 0 -1.4954 4.1096 -1.5868 O 0 0 0 0 0 0 -2.0314 5.2912 -1.0000 C 0 0 0 0 0 0 -2.2337 5.1248 0.5284 C 0 0 0 0 0 0 -0.8569 4.1700 2.3793 C 0 0 0 0 0 0 0.5726 4.1161 2.9453 C 0 0 0 0 0 0 1.0358 5.5023 3.4169 C 0 0 0 0 0 0 0.8761 6.5326 2.2888 C 0 0 0 0 0 0 -0.5600 6.5357 1.7358 C 0 0 0 0 0 0 6.1960 1.6189 4.1116 H 0 0 0 0 0 0 5.1428 3.6388 3.1107 H 0 0 0 0 0 0 3.6098 3.4121 1.1751 H 0 0 0 0 0 0 4.1728 -0.8656 1.2399 H 0 0 0 0 0 0 5.7089 -0.6302 3.1675 H 0 0 0 0 0 0 3.2169 -0.8511 -1.0062 H 0 0 0 0 0 0 1.1999 -1.0368 -3.3090 H 0 0 0 0 0 0 -0.6408 0.2113 -4.4095 H 0 0 0 0 0 0 -1.3043 2.4578 -3.6002 H 0 0 0 0 0 0 -1.4175 6.1631 -1.2326 H 0 0 0 0 0 0 -3.0002 5.4678 -1.4683 H 0 0 0 0 0 0 -2.9052 5.9003 0.9008 H 0 0 0 0 0 0 -2.7521 4.1801 0.7021 H 0 0 0 0 0 0 -1.5709 4.4118 3.1689 H 0 0 0 0 0 0 -1.1220 3.1802 2.0029 H 0 0 0 0 0 0 1.2584 3.7365 2.1851 H 0 0 0 0 0 0 0.6213 3.4067 3.7735 H 0 0 0 0 0 0 2.0765 5.4591 3.7436 H 0 0 0 0 0 0 0.4550 5.8113 4.2879 H 0 0 0 0 0 0 1.5830 6.3105 1.4867 H 0 0 0 0 0 0 1.1381 7.5267 2.6554 H 0 0 0 0 0 0 -0.6213 7.2369 0.9020 H 0 0 0 0 0 0 -1.2563 6.8890 2.4991 H 0 0 0 0 0 0 -0.9487 5.1734 1.2857 N 0 3 0 0 0 0 -0.2240 4.9013 0.6210 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03776479 > 31.0879 > 0.000132479 > 1 > ZINC03776479-1526 $$$$ ZINC03776481 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.6579 8.2620 -0.0738 C 0 0 0 0 0 0 -2.5646 7.4611 -0.4534 C 0 0 0 0 0 0 -1.8941 6.6834 0.5113 C 0 0 0 0 0 0 -2.3067 6.6982 1.8627 C 0 0 0 0 0 0 -3.4015 7.5090 2.2323 C 0 0 0 0 0 0 -4.0756 8.2865 1.2701 C 0 0 0 0 0 0 -1.6264 5.8798 2.8596 C 0 0 0 0 0 0 -1.4861 6.0361 4.2178 C 0 0 0 0 0 0 -0.7414 4.9008 4.6780 C 0 0 0 0 0 0 -0.2617 4.4154 5.9153 C 0 0 0 0 0 0 0.4341 3.1891 5.9931 C 0 0 0 0 0 0 0.6697 2.4216 4.8326 C 0 0 0 0 0 0 0.2215 2.8888 3.5769 C 0 0 0 0 0 0 -0.4719 4.1152 3.5291 C 0 0 0 0 0 0 -1.0350 4.7236 2.4228 O 0 0 0 0 0 0 0.4341 2.1148 2.3392 C 0 0 0 0 0 0 0.5563 2.6133 1.2169 O 0 0 0 0 0 0 0.3133 0.7890 2.5266 O 0 0 0 0 0 0 0.2806 -0.0904 1.4062 C 0 0 0 0 0 0 -1.1204 -0.1037 0.7389 C 0 0 0 0 0 0 -2.7698 1.6941 0.1959 C 0 0 0 0 0 0 -2.9135 3.0614 -0.5006 C 0 0 0 0 0 0 -2.6113 2.9041 -1.8821 O 0 0 0 0 0 0 -1.2775 2.4687 -2.1149 C 0 0 0 0 0 0 -1.0817 1.0837 -1.4661 C 0 0 0 0 0 0 -4.1709 8.8652 -0.8099 H 0 0 0 0 0 0 -2.2353 7.4550 -1.4826 H 0 0 0 0 0 0 -1.0444 6.0866 0.2146 H 0 0 0 0 0 0 -3.7333 7.5344 3.2602 H 0 0 0 0 0 0 -4.9114 8.9058 1.5642 H 0 0 0 0 0 0 -1.8558 6.8489 4.8248 H 0 0 0 0 0 0 -0.4386 4.9880 6.8149 H 0 0 0 0 0 0 0.7880 2.8355 6.9535 H 0 0 0 0 0 0 1.2040 1.4844 4.9159 H 0 0 0 0 0 0 0.5081 -1.0908 1.7757 H 0 0 0 0 0 0 1.0638 0.1554 0.6869 H 0 0 0 0 0 0 -1.2051 -0.9636 0.0721 H 0 0 0 0 0 0 -1.8687 -0.2625 1.5177 H 0 0 0 0 0 0 -3.5168 0.9967 -0.1883 H 0 0 0 0 0 0 -2.9625 1.8147 1.2636 H 0 0 0 0 0 0 -2.2535 3.8040 -0.0494 H 0 0 0 0 0 0 -3.9323 3.4366 -0.3969 H 0 0 0 0 0 0 -0.5673 3.1959 -1.7165 H 0 0 0 0 0 0 -1.1049 2.4109 -3.1903 H 0 0 0 0 0 0 -0.0503 0.7566 -1.6069 H 0 0 0 0 0 0 -1.7214 0.3497 -1.9601 H 0 0 0 0 0 0 -1.4057 1.1495 -0.0198 N 0 3 0 0 0 0 -0.7738 1.8533 0.3650 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03776481 > 35.704 > 0.000144316 > 1 > ZINC03776481-1527 $$$$ ZINC03776631 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.0470 1.9928 -1.3012 C 0 0 0 0 0 0 1.4074 3.4176 0.5961 C 0 0 0 0 0 0 -0.0724 1.5577 -0.0727 C 0 0 0 0 0 0 -0.1288 0.0241 -0.1632 C 0 0 0 0 0 0 0.6849 -0.4727 0.8908 O 0 0 0 0 0 0 0.7733 -1.8387 1.0598 C 0 0 0 0 0 0 0.1555 -2.7897 0.2048 C 0 0 0 0 0 0 0.3019 -4.1701 0.4460 C 0 0 0 0 0 0 1.0642 -4.6111 1.5416 C 0 0 0 0 0 0 1.6857 -3.6751 2.4068 C 0 0 0 0 0 0 1.5356 -2.2952 2.1579 C 0 0 0 0 0 0 2.4623 -4.1336 3.5277 N 0 0 0 0 0 0 2.8916 -3.4546 4.1363 H 0 0 0 0 0 0 2.6767 -5.4274 3.8588 C 0 0 0 0 0 0 3.3534 -5.7556 4.8263 O 0 0 0 0 0 0 2.0213 -6.3888 2.9434 C 0 0 0 0 0 0 1.2792 -6.0017 1.8784 C 0 0 0 0 0 0 0.7746 -7.0607 1.1783 O 0 0 0 0 0 0 1.2279 -8.1923 1.8490 C 0 0 0 0 0 0 2.0227 -7.8183 2.9752 C 0 0 0 0 0 0 2.5595 -8.8634 3.7625 C 0 0 0 0 0 0 2.3103 -10.2147 3.4348 C 0 0 0 0 0 0 1.5201 -10.5494 2.3143 C 0 0 0 0 0 0 0.9714 -9.5306 1.5105 C 0 0 0 0 0 0 1.5671 2.6166 -2.0576 H 0 0 0 0 0 0 3.0773 2.3359 -1.1911 H 0 0 0 0 0 0 2.0919 0.9720 -1.6822 H 0 0 0 0 0 0 0.9649 3.4321 1.5937 H 0 0 0 0 0 0 2.4453 3.7393 0.6992 H 0 0 0 0 0 0 0.8850 4.1556 -0.0155 H 0 0 0 0 0 0 -0.6119 2.0146 -0.9043 H 0 0 0 0 0 0 -0.6042 1.8507 0.8347 H 0 0 0 0 0 0 -1.1599 -0.3171 -0.0520 H 0 0 0 0 0 0 0.2372 -0.3222 -1.1309 H 0 0 0 0 0 0 -0.4405 -2.5013 -0.6476 H 0 0 0 0 0 0 -0.1685 -4.8948 -0.2041 H 0 0 0 0 0 0 2.0051 -1.5790 2.8161 H 0 0 0 0 0 0 3.1654 -8.6141 4.6227 H 0 0 0 0 0 0 2.7290 -11.0010 4.0492 H 0 0 0 0 0 0 1.3365 -11.5884 2.0746 H 0 0 0 0 0 0 0.3645 -9.7675 0.6502 H 0 0 0 0 0 0 1.3255 2.0645 -0.0060 N 0 3 0 0 0 0 1.8048 1.4389 0.6332 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 42 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03776631 > 44.6724 > 0.000103256 > 1 > ZINC03776631-1528 $$$$ ZINC03776783 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -10.4517 2.7118 6.8428 C 0 0 0 0 0 0 -9.5982 3.8310 6.8328 C 0 0 0 0 0 0 -9.2555 4.4457 5.6133 C 0 0 0 0 0 0 -9.7635 3.9381 4.3971 C 0 0 0 0 0 0 -10.6267 2.8204 4.4122 C 0 0 0 0 0 0 -10.9678 2.2087 5.6338 C 0 0 0 0 0 0 -9.3819 4.5836 3.0789 C 0 0 0 0 0 0 -8.2517 4.1283 0.9315 C 0 0 0 0 0 0 -7.2617 3.2056 0.1979 C 0 0 0 0 0 0 -5.8681 3.2521 0.8470 C 0 0 0 0 0 0 -6.0051 2.9080 2.3429 C 0 0 0 0 0 0 -7.0125 3.8337 3.0436 C 0 0 0 0 0 0 -4.8670 2.3389 0.1048 C 0 0 0 0 0 0 -3.4171 2.4070 0.6339 C 0 0 1 0 0 0 -3.3722 2.0975 1.6785 H 0 0 0 0 0 0 -2.4429 1.4864 -0.1191 C 0 0 2 0 0 0 -2.6985 1.5026 -1.1802 H 0 0 0 0 0 0 -2.3517 0.0317 0.3373 C 0 0 0 0 0 0 -1.2498 -0.6493 -0.4818 C 0 0 0 0 0 0 0.1229 0.0381 -0.3224 C 0 0 0 0 0 0 0.1322 1.5630 -0.1863 C 0 0 0 0 0 0 -1.1172 2.1911 -0.0144 C 0 0 0 0 0 0 -1.2773 3.5403 0.2952 C 0 0 0 0 0 0 -0.1367 4.3596 0.3899 C 0 0 0 0 0 0 1.1363 3.7786 0.1823 C 0 0 0 0 0 0 1.2702 2.3939 -0.0866 C 0 0 0 0 0 0 -2.7495 3.7997 0.5180 C 0 0 2 0 0 0 -3.1141 4.3331 -0.3614 H 0 0 0 0 0 0 -3.0021 4.5722 1.6729 O 0 0 0 0 0 0 -10.7184 2.2442 7.7810 H 0 0 0 0 0 0 -9.2127 4.2194 7.7658 H 0 0 0 0 0 0 -8.6041 5.3087 5.6294 H 0 0 0 0 0 0 -11.0458 2.4238 3.4979 H 0 0 0 0 0 0 -11.6327 1.3557 5.6500 H 0 0 0 0 0 0 -9.0411 5.6088 3.2369 H 0 0 0 0 0 0 -10.2854 4.6499 2.4698 H 0 0 0 0 0 0 -7.9429 5.1696 0.8176 H 0 0 0 0 0 0 -9.2341 4.0401 0.4641 H 0 0 0 0 0 0 -7.1924 3.5081 -0.8489 H 0 0 0 0 0 0 -7.6377 2.1808 0.1907 H 0 0 0 0 0 0 -5.5044 4.2781 0.7662 H 0 0 0 0 0 0 -6.2992 1.8642 2.4656 H 0 0 0 0 0 0 -5.0429 3.0118 2.8464 H 0 0 0 0 0 0 -6.6329 4.8575 3.0477 H 0 0 0 0 0 0 -7.0957 3.5277 4.0873 H 0 0 0 0 0 0 -4.8622 2.5998 -0.9548 H 0 0 0 0 0 0 -5.2101 1.3047 0.1542 H 0 0 0 0 0 0 -3.3049 -0.4778 0.1956 H 0 0 0 0 0 0 -2.1108 -0.0218 1.4001 H 0 0 0 0 0 0 -1.5339 -0.6171 -1.5346 H 0 0 0 0 0 0 -1.1699 -1.7064 -0.2258 H 0 0 0 0 0 0 0.7745 -0.2447 -1.1500 H 0 0 0 0 0 0 0.6004 -0.3508 0.5778 H 0 0 0 0 0 0 -0.2234 5.4103 0.6229 H 0 0 0 0 0 0 2.0227 4.3923 0.2568 H 0 0 0 0 0 0 2.2566 1.9659 -0.1946 H 0 0 0 0 0 0 -2.2848 5.1852 1.7533 H 0 0 0 0 0 0 -8.3428 3.7889 2.3766 N 0 3 0 0 0 0 -8.6546 2.8295 2.4352 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 58 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 58 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 58 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03776783 > 14_S_27_16_13_15 > 16_S_22_14_18_17 > 27_R_29_23_14_28 > 60.0275 > 6.61207e-05 > 1 > 14_S_27_16_13_15 > 16_S_22_14_18_17 > 27_R_29_23_14_28 > 14_S_27_16_13_15 > 16_S_22_14_18_17 > 27_R_29_23_14_28 > ZINC03776783-1529 $$$$ ZINC03776790 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -0.0212 4.3149 -0.4478 C 0 0 0 0 0 0 1.1351 3.5649 -0.7335 C 0 0 0 0 0 0 1.1107 2.1615 -0.6227 C 0 0 0 0 0 0 -0.0724 1.5034 -0.2203 C 0 0 0 0 0 0 -1.2332 2.2589 0.0567 C 0 0 0 0 0 0 -1.2051 3.6623 -0.0559 C 0 0 0 0 0 0 -0.0988 -0.0063 -0.0794 C 0 0 0 0 0 0 1.3259 -0.1425 1.9532 C 0 0 0 0 0 0 1.3413 -0.4840 3.4536 C 0 0 0 0 0 0 0.9207 -1.9450 3.6980 C 0 0 0 0 0 0 -0.4591 -2.1769 3.0598 C 0 0 0 0 0 0 -0.4475 -1.8150 1.5635 C 0 0 0 0 0 0 0.9297 -2.3470 5.1927 C 0 0 0 0 0 0 2.2440 -2.0988 5.9803 C 0 0 1 0 0 0 2.4965 -1.0393 5.9711 H 0 0 0 0 0 0 2.1661 -2.5718 7.4585 C 0 0 2 0 0 0 1.4813 -3.4203 7.5145 H 0 0 0 0 0 0 1.7436 -1.5489 8.5101 C 0 0 0 0 0 0 1.7865 -2.2414 9.8803 C 0 0 0 0 0 0 3.1718 -2.8360 10.2282 C 0 0 0 0 0 0 4.0163 -3.3767 9.0712 C 0 0 0 0 0 0 3.5310 -3.1290 7.7755 C 0 0 0 0 0 0 4.2231 -3.3487 6.5932 C 0 0 0 0 0 0 5.4910 -3.9565 6.6908 C 0 0 0 0 0 0 6.0148 -4.2779 7.9668 C 0 0 0 0 0 0 5.2944 -3.9708 9.1479 C 0 0 0 0 0 0 3.4880 -2.8337 5.4423 C 0 0 0 0 0 0 3.8017 -2.8939 4.2532 O 0 0 0 0 0 0 -0.0025 5.3925 -0.5395 H 0 0 0 0 0 0 2.0389 4.0711 -1.0448 H 0 0 0 0 0 0 2.0081 1.6045 -0.8548 H 0 0 0 0 0 0 -2.1578 1.7795 0.3464 H 0 0 0 0 0 0 -2.0935 4.2441 0.1498 H 0 0 0 0 0 0 -1.0335 -0.3630 -0.5164 H 0 0 0 0 0 0 0.7060 -0.4611 -0.6606 H 0 0 0 0 0 0 2.0916 -0.7230 1.4343 H 0 0 0 0 0 0 1.5969 0.9074 1.8338 H 0 0 0 0 0 0 0.6884 0.1951 4.0048 H 0 0 0 0 0 0 2.3493 -0.3123 3.8346 H 0 0 0 0 0 0 1.6188 -2.5940 3.1680 H 0 0 0 0 0 0 -1.2195 -1.5938 3.5827 H 0 0 0 0 0 0 -0.7489 -3.2232 3.1764 H 0 0 0 0 0 0 -1.4486 -1.9608 1.1535 H 0 0 0 0 0 0 0.2142 -2.4948 1.0225 H 0 0 0 0 0 0 0.1270 -1.8193 5.7094 H 0 0 0 0 0 0 0.6769 -3.4063 5.2669 H 0 0 0 0 0 0 0.7405 -1.1750 8.3037 H 0 0 0 0 0 0 2.4171 -0.6905 8.5034 H 0 0 0 0 0 0 1.0583 -3.0537 9.8730 H 0 0 0 0 0 0 1.4634 -1.5628 10.6706 H 0 0 0 0 0 0 3.0596 -3.6196 10.9786 H 0 0 0 0 0 0 3.7705 -2.0568 10.7017 H 0 0 0 0 0 0 6.0666 -4.1547 5.7978 H 0 0 0 0 0 0 6.9926 -4.7319 8.0433 H 0 0 0 0 0 0 5.7370 -4.1749 10.1126 H 0 0 0 0 0 0 -0.0078 -0.4107 1.3465 N 0 3 0 0 0 0 -0.6649 0.1824 1.8338 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 56 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 56 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03776790 > 14_S_27_16_13_15 > 16_S_22_14_18_17 > 78.9168 > 7.85072e-05 > 1 > 14_S_27_16_13_15 > 16_S_22_14_18_17 > 14_S_27_16_13_15 > 16_S_22_14_18_17 > ZINC03776790-1530 $$$$ ZINC03776791 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 2.1529 1.8992 -1.0959 C 0 0 0 0 0 0 1.3137 3.5182 0.5470 C 0 0 0 0 0 0 -0.0611 1.5511 -0.0174 C 0 0 0 0 0 0 -0.0965 0.0122 -0.0304 C 0 0 0 0 0 0 -1.5246 -0.5561 -0.0653 C 0 0 0 0 0 0 -1.4912 -2.0027 -0.0799 N 0 0 0 0 0 0 -1.4965 -2.8657 -1.2063 C 0 0 0 0 0 0 -1.5481 -2.5937 -2.5876 C 0 0 0 0 0 0 -1.5399 -3.6574 -3.5095 C 0 0 0 0 0 0 -1.4798 -4.9895 -3.0554 C 0 0 0 0 0 0 -1.4281 -5.2770 -1.6768 C 0 0 0 0 0 0 -1.4352 -4.2218 -0.7338 C 0 0 0 0 0 0 -1.3926 -4.2273 0.6531 C 0 0 0 0 0 0 -1.4251 -2.8825 0.9971 C 0 0 0 0 0 0 -1.3865 -2.5560 2.3819 C 0 0 0 0 0 0 -1.3259 -3.5385 3.4007 C 0 0 0 0 0 0 -1.3009 -4.8830 2.9768 C 0 0 0 0 0 0 -1.3297 -5.2348 1.6433 C 0 0 0 0 0 0 -1.2797 -6.7260 1.5934 C 0 0 0 0 0 0 -1.2758 -7.4505 0.6061 O 0 0 0 0 0 0 -1.2268 -7.1374 2.8688 N 0 0 0 0 0 0 -1.2305 -6.1431 3.7664 C 0 0 0 0 0 0 -1.1801 -6.2515 4.9871 O 0 0 0 0 0 0 -1.2931 -3.1289 4.8121 C 0 0 0 0 0 0 -2.4185 -3.3150 5.6430 C 0 0 0 0 0 0 -2.3893 -2.9118 6.9921 C 0 0 0 0 0 0 -1.2306 -2.3151 7.5234 C 0 0 0 0 0 0 -0.1027 -2.1240 6.7034 C 0 0 0 0 0 0 -0.1370 -2.5280 5.3542 C 0 0 0 0 0 0 1.7139 2.3897 -1.9667 H 0 0 0 0 0 0 3.1534 2.3107 -0.9510 H 0 0 0 0 0 0 2.2798 0.8423 -1.3320 H 0 0 0 0 0 0 0.7789 3.6427 1.4903 H 0 0 0 0 0 0 2.3303 3.8836 0.7027 H 0 0 0 0 0 0 0.8369 4.1580 -0.1980 H 0 0 0 0 0 0 -0.5377 1.9513 -0.9148 H 0 0 0 0 0 0 -0.6634 1.8941 0.8265 H 0 0 0 0 0 0 0.4405 -0.3786 -0.8954 H 0 0 0 0 0 0 0.4136 -0.3798 0.8513 H 0 0 0 0 0 0 -2.1052 -0.2298 0.7986 H 0 0 0 0 0 0 -2.0622 -0.2140 -0.9506 H 0 0 0 0 0 0 -1.6020 -1.5782 -2.9479 H 0 0 0 0 0 0 -1.5852 -3.4560 -4.5703 H 0 0 0 0 0 0 -1.4777 -5.8015 -3.7687 H 0 0 0 0 0 0 -1.3871 -6.3098 -1.3844 H 0 0 0 0 0 0 -1.4167 -1.5204 2.6831 H 0 0 0 0 0 0 -1.1848 -8.1061 3.1288 H 0 0 0 0 0 0 -3.3093 -3.7801 5.2463 H 0 0 0 0 0 0 -3.2536 -3.0693 7.6213 H 0 0 0 0 0 0 -1.2051 -2.0146 8.5613 H 0 0 0 0 0 0 0.7912 -1.6775 7.1142 H 0 0 0 0 0 0 0.7364 -2.3900 4.7347 H 0 0 0 0 0 0 1.3173 2.0985 0.1158 N 0 3 0 0 0 0 1.7644 1.5841 0.8644 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 53 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03776791 > 64.0279 > 9.68265e-05 > 1 > ZINC03776791-1531 $$$$ ZINC03777375 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 8.4504 3.2400 3.6090 C 0 0 0 0 0 0 7.4095 3.7051 4.4265 C 0 0 0 0 0 0 6.1365 3.1171 4.3382 C 0 0 0 0 0 0 5.8904 2.0533 3.4355 C 0 0 0 0 0 0 6.9498 1.5736 2.6052 C 0 0 0 0 0 0 8.2205 2.1869 2.7062 C 0 0 0 0 0 0 6.6785 0.5135 1.6973 C 0 0 0 0 0 0 5.3764 -0.0134 1.6263 C 0 0 0 0 0 0 4.3251 0.4184 2.4638 C 0 0 0 0 0 0 4.5945 1.4757 3.3596 C 0 0 0 0 0 0 3.5734 1.9453 4.1361 O 0 0 0 0 0 0 2.9460 -0.2473 2.4278 C 0 0 0 0 0 0 0.9430 -0.7362 1.0757 C 0 0 0 0 0 0 0.2303 -0.4638 -0.2604 C 0 0 0 0 0 0 -0.1036 1.0262 -0.4141 C 0 0 0 0 0 0 1.1636 1.8735 -0.2363 C 0 0 0 0 0 0 1.8666 1.5553 1.0956 C 0 0 0 0 0 0 5.3101 -1.0213 0.5533 C 0 0 0 0 0 0 4.2846 -1.5730 0.1454 O 0 0 0 0 0 0 6.6726 -1.1290 0.0323 C 0 0 0 0 0 0 7.5030 -0.2222 0.7082 C 0 0 0 0 0 0 8.8760 -0.1846 0.3709 C 0 0 0 0 0 0 9.3652 -1.0367 -0.6443 C 0 0 0 0 0 0 8.5045 -1.9282 -1.3212 C 0 0 0 0 0 0 7.1380 -1.9836 -0.9829 C 0 0 0 0 0 0 9.4294 3.6949 3.6711 H 0 0 0 0 0 0 7.5892 4.5161 5.1188 H 0 0 0 0 0 0 5.3637 3.5091 4.9804 H 0 0 0 0 0 0 9.0512 1.8884 2.0988 H 0 0 0 0 0 0 3.8691 2.5601 4.7952 H 0 0 0 0 0 0 2.3623 -0.0048 3.3168 H 0 0 0 0 0 0 3.0936 -1.3273 2.4790 H 0 0 0 0 0 0 0.2644 -0.5405 1.9084 H 0 0 0 0 0 0 1.2101 -1.7935 1.1283 H 0 0 0 0 0 0 -0.6848 -1.0558 -0.3223 H 0 0 0 0 0 0 0.8571 -0.7905 -1.0924 H 0 0 0 0 0 0 -0.5489 1.2142 -1.3929 H 0 0 0 0 0 0 -0.8536 1.3183 0.3234 H 0 0 0 0 0 0 1.8453 1.6963 -1.0702 H 0 0 0 0 0 0 0.9076 2.9339 -0.2774 H 0 0 0 0 0 0 1.2441 1.8715 1.9351 H 0 0 0 0 0 0 2.7839 2.1428 1.1539 H 0 0 0 0 0 0 9.5875 0.4574 0.8575 H 0 0 0 0 0 0 10.4144 -1.0096 -0.9045 H 0 0 0 0 0 0 8.8980 -2.5736 -2.0946 H 0 0 0 0 0 0 6.4694 -2.6678 -1.4864 H 0 0 0 0 0 0 2.1642 0.1004 1.2142 N 0 3 0 0 0 0 2.7581 -0.1596 0.4358 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03777375 > 55.3804 > 0.000142629 > 1 > ZINC03777375-1532 $$$$ ZINC03777431 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.6668 -2.7546 -2.6764 C 0 0 0 0 0 0 -5.2370 -3.7326 -1.0628 C 0 0 0 0 0 0 -3.8076 -1.8497 -0.3650 C 0 0 0 0 0 0 -3.4510 -0.3812 -0.6562 C 0 0 0 0 0 0 -2.8097 0.3297 0.5503 C 0 0 0 0 0 0 -2.4158 1.6864 0.2068 N 0 0 0 0 0 0 -3.3005 2.7641 0.2283 C 0 0 0 0 0 0 -4.6794 2.8368 0.5172 C 0 0 0 0 0 0 -5.3389 4.0754 0.4507 C 0 0 0 0 0 0 -4.6239 5.2345 0.1024 C 0 0 0 0 0 0 -3.2434 5.1602 -0.1680 C 0 0 0 0 0 0 -2.5529 3.9277 -0.1148 C 0 0 0 0 0 0 -1.1988 3.5234 -0.3193 C 0 0 0 0 0 0 -1.1499 2.1659 -0.1675 C 0 0 0 0 0 0 0.1009 1.4081 -0.3329 C 0 0 0 0 0 0 0.1786 0.0210 -0.6046 C 0 0 0 0 0 0 1.4230 -0.6194 -0.7626 C 0 0 0 0 0 0 2.6137 0.1212 -0.6706 C 0 0 0 0 0 0 2.5569 1.5062 -0.4392 C 0 0 0 0 0 0 1.3124 2.1510 -0.2840 C 0 0 0 0 0 0 1.2840 3.6654 -0.0681 C 0 0 0 0 0 0 0.0146 4.3419 -0.6303 C 0 0 0 0 0 0 -6.6460 4.1529 0.7139 N 0 0 0 0 0 0 -2.8316 -3.4120 -2.4279 H 0 0 0 0 0 0 -4.2364 -3.2277 -3.4782 H 0 0 0 0 0 0 -3.2582 -1.8301 -3.0853 H 0 0 0 0 0 0 -5.9399 -3.5205 -0.2553 H 0 0 0 0 0 0 -5.8116 -4.1617 -1.8856 H 0 0 0 0 0 0 -4.5365 -4.4917 -0.7097 H 0 0 0 0 0 0 -2.9096 -2.4179 -0.1131 H 0 0 0 0 0 0 -4.4415 -1.8715 0.5239 H 0 0 0 0 0 0 -4.3495 0.1664 -0.9458 H 0 0 0 0 0 0 -2.7729 -0.3097 -1.5064 H 0 0 0 0 0 0 -1.9562 -0.2076 0.9608 H 0 0 0 0 0 0 -3.5221 0.3833 1.3750 H 0 0 0 0 0 0 -5.2237 1.9478 0.7851 H 0 0 0 0 0 0 -5.1202 6.1936 0.0452 H 0 0 0 0 0 0 -2.7025 6.0587 -0.4238 H 0 0 0 0 0 0 -0.7032 -0.5784 -0.7210 H 0 0 0 0 0 0 1.4699 -1.6797 -0.9631 H 0 0 0 0 0 0 3.5705 -0.3670 -0.7921 H 0 0 0 0 0 0 3.4749 2.0746 -0.3877 H 0 0 0 0 0 0 1.3293 3.8309 1.0091 H 0 0 0 0 0 0 2.1749 4.1324 -0.4900 H 0 0 0 0 0 0 -0.0773 5.3563 -0.2407 H 0 0 0 0 0 0 0.1111 4.4345 -1.7125 H 0 0 0 0 0 0 -7.0919 3.4464 1.2791 H 0 0 0 0 0 0 -7.0648 5.0696 0.7996 H 0 0 0 0 0 0 -4.5274 -2.5026 -1.4925 N 0 3 0 0 0 0 -5.2481 -1.8563 -1.7889 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 49 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03777431 > 36.8198 > 4.60423e-05 > 1 > ZINC03777431-1533 $$$$ ZINC03777454 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.9875 -0.9756 -0.3460 C 0 0 0 0 0 0 1.9850 -0.5915 0.5688 C 0 0 0 0 0 0 1.9878 0.7230 1.0661 C 0 0 0 0 0 0 0.0496 1.2840 -0.2200 C 0 0 0 0 0 0 0.0149 -0.0319 -0.7440 C 0 0 0 0 0 0 -0.8533 2.2463 -0.5592 N 0 0 0 0 0 0 -1.3777 2.3845 -1.9230 C 0 0 0 0 0 0 -2.8555 2.8372 -1.9631 C 0 0 0 0 0 0 -2.6034 3.8565 0.2544 C 0 0 0 0 0 0 -1.1261 3.4055 0.2988 C 0 0 0 0 0 0 -4.5181 4.5070 -1.1598 C 0 0 0 0 0 0 -4.9319 5.1356 -2.5063 C 0 0 0 0 0 0 -6.3110 5.6501 -2.4713 C 0 0 0 0 0 0 -7.4607 6.0497 -2.3704 C 0 0 0 0 0 0 -8.8297 6.4855 -2.1536 C 0 0 0 0 0 0 -9.5245 7.1768 -3.1611 C 0 0 0 0 0 0 -10.8513 7.5816 -2.9093 C 0 0 0 0 0 0 -11.4368 7.2822 -1.6623 C 0 0 0 0 0 0 -10.6506 6.5848 -0.7237 C 0 0 0 0 0 0 -9.3754 6.1929 -0.9589 N 0 0 0 0 0 0 -12.8193 7.6826 -1.3504 N 0 3 0 0 0 0 -13.2682 7.3913 -0.2481 O 0 0 0 0 0 0 -13.4483 8.2865 -2.2114 O 0 5 0 0 0 0 0.9706 -1.9861 -0.7339 H 0 0 0 0 0 0 2.7427 -1.3005 0.8863 H 0 0 0 0 0 0 2.7278 1.0923 1.7697 H 0 0 0 0 0 0 -0.7487 -0.3619 -1.4333 H 0 0 0 0 0 0 -0.7556 3.1127 -2.4469 H 0 0 0 0 0 0 -1.2734 1.4590 -2.4893 H 0 0 0 0 0 0 -3.4950 2.0250 -1.6101 H 0 0 0 0 0 0 -3.1383 3.0204 -3.0007 H 0 0 0 0 0 0 -3.2257 3.1124 0.7572 H 0 0 0 0 0 0 -2.7134 4.7820 0.8240 H 0 0 0 0 0 0 -0.8708 3.1762 1.3355 H 0 0 0 0 0 0 -0.4709 4.2244 -0.0041 H 0 0 0 0 0 0 -5.1837 3.6789 -0.9037 H 0 0 0 0 0 0 -4.6624 5.2588 -0.3794 H 0 0 0 0 0 0 -4.2851 5.9736 -2.7708 H 0 0 0 0 0 0 -4.8925 4.4176 -3.3258 H 0 0 0 0 0 0 -9.0622 7.3994 -4.1125 H 0 0 0 0 0 0 -11.4066 8.1147 -3.6680 H 0 0 0 0 0 0 -11.0418 6.3259 0.2493 H 0 0 0 0 0 0 1.0332 1.5947 0.6593 N 0 3 0 0 0 0 1.1007 2.5391 1.0433 H 0 0 0 0 0 0 -3.0993 4.0512 -1.1352 N 0 3 0 0 0 0 -2.5652 4.8135 -1.5343 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 43 2 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 45 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 3 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 4 21 1 23 -1 43 1 45 1 M END > ZINC03777454 > 96.7697 > 0.000115815 > 1 > ZINC03777454-1534 $$$$ ZINC03777457 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.9608 -0.9732 -0.2568 C 0 0 0 0 0 0 1.9792 -0.5613 0.6223 C 0 0 0 0 0 0 2.0038 0.7728 1.0638 C 0 0 0 0 0 0 0.0467 1.2990 -0.2083 C 0 0 0 0 0 0 -0.0103 -0.0372 -0.6758 C 0 0 0 0 0 0 -0.8534 2.2552 -0.5707 N 0 0 0 0 0 0 -1.4032 2.3414 -1.9287 C 0 0 0 0 0 0 -2.8784 2.8023 -1.9586 C 0 0 0 0 0 0 -2.5757 3.9108 0.2096 C 0 0 0 0 0 0 -1.1008 3.4512 0.2434 C 0 0 0 0 0 0 -4.5142 4.5141 -1.1918 C 0 0 0 0 0 0 -4.9508 5.0889 -2.5547 C 0 0 0 0 0 0 -6.3268 5.6090 -2.5095 C 0 0 0 0 0 0 -7.4729 6.0135 -2.3915 C 0 0 0 0 0 0 -8.8344 6.4572 -2.1481 C 0 0 0 0 0 0 -9.5565 7.1093 -3.1620 C 0 0 0 0 0 0 -10.8707 7.5240 -2.8895 C 0 0 0 0 0 0 -11.4097 7.2697 -1.6139 C 0 0 0 0 0 0 -10.5988 6.6076 -0.6680 C 0 0 0 0 0 0 -9.3372 6.2079 -0.9254 N 0 0 0 0 0 0 -12.6617 7.6488 -1.3109 N 0 0 0 0 0 0 0.9270 -1.9989 -0.6014 H 0 0 0 0 0 0 2.7362 -1.2640 0.9551 H 0 0 0 0 0 0 2.7604 1.1638 1.7373 H 0 0 0 0 0 0 -0.7901 -0.3879 -1.3362 H 0 0 0 0 0 0 -0.7870 3.0435 -2.4938 H 0 0 0 0 0 0 -1.3155 1.3930 -2.4588 H 0 0 0 0 0 0 -3.5160 2.0099 -1.5601 H 0 0 0 0 0 0 -3.1807 2.9448 -2.9972 H 0 0 0 0 0 0 -3.1926 3.1929 0.7552 H 0 0 0 0 0 0 -2.6684 4.8601 0.7419 H 0 0 0 0 0 0 -0.8261 3.2635 1.2835 H 0 0 0 0 0 0 -0.4466 4.2518 -0.1066 H 0 0 0 0 0 0 -5.1792 3.7015 -0.8886 H 0 0 0 0 0 0 -4.6389 5.2984 -0.4405 H 0 0 0 0 0 0 -4.3072 5.9132 -2.8656 H 0 0 0 0 0 0 -4.9314 4.3383 -3.3451 H 0 0 0 0 0 0 -9.1235 7.2945 -4.1338 H 0 0 0 0 0 0 -11.4512 8.0280 -3.6487 H 0 0 0 0 0 0 -10.9713 6.3919 0.3230 H 0 0 0 0 0 0 -13.0672 7.4805 -0.3990 H 0 0 0 0 0 0 -13.2571 8.1292 -1.9731 H 0 0 0 0 0 0 1.0497 1.6363 0.6386 N 0 3 0 0 0 0 1.1332 2.5953 0.9811 H 0 0 0 0 0 0 -3.0980 4.0509 -1.1768 N 0 3 0 0 0 0 -2.5686 4.7930 -1.6179 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 43 2 0 0 0 5 25 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 45 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 3 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 2 43 1 45 1 M END > ZINC03777457 > 96.8062 > 0.00012596 > 1 > ZINC03777457-1535 $$$$ ZINC03777457 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.1960 -0.7620 0.6203 C 0 0 0 0 0 0 2.4494 -0.1312 0.7189 C 0 0 0 0 0 0 2.5588 1.2293 0.3846 C 0 0 0 0 0 0 0.2272 1.3566 -0.1416 C 0 0 0 0 0 0 0.0787 -0.0142 0.1862 C 0 0 0 0 0 0 -0.8043 2.1392 -0.5707 N 0 0 0 0 0 0 -1.8405 1.6327 -1.4797 C 0 0 0 0 0 0 -3.2274 2.2857 -1.2614 C 0 0 0 0 0 0 -2.1560 4.2426 -0.2550 C 0 0 0 0 0 0 -0.7643 3.6037 -0.4712 C 0 0 0 0 0 0 -4.4920 4.4355 -1.0616 C 0 0 0 0 0 0 -5.4148 4.3326 -2.3013 C 0 0 0 0 0 0 -6.6930 5.0729 -2.1942 C 0 0 0 0 0 0 -7.7653 5.6647 -2.1683 C 0 0 0 0 0 0 -9.0533 6.3557 -2.1663 C 0 0 0 0 0 0 -9.6061 6.8862 -0.9795 C 0 0 0 0 0 0 -10.8541 7.5449 -1.0244 C 0 0 0 0 0 0 -11.5288 7.6614 -2.2603 C 0 0 0 0 0 0 -10.9335 7.1137 -3.4173 C 0 0 0 0 0 0 -12.7148 8.2811 -2.3358 N 0 0 0 0 0 0 1.0976 -1.8087 0.8790 H 0 0 0 0 0 0 3.3212 -0.6878 1.0483 H 0 0 0 0 0 0 3.4939 1.7795 0.4318 H 0 0 0 0 0 0 -0.8721 -0.5247 0.1392 H 0 0 0 0 0 0 -1.5031 1.8163 -2.5017 H 0 0 0 0 0 0 -1.9440 0.5503 -1.4028 H 0 0 0 0 0 0 -3.6487 1.9346 -0.3167 H 0 0 0 0 0 0 -3.9038 1.9410 -2.0449 H 0 0 0 0 0 0 -2.5088 4.0102 0.7526 H 0 0 0 0 0 0 -2.0596 5.3295 -0.3019 H 0 0 0 0 0 0 -0.1189 3.9040 0.3571 H 0 0 0 0 0 0 -0.3022 3.9998 -1.3775 H 0 0 0 0 0 0 -4.9907 4.0274 -0.1793 H 0 0 0 0 0 0 -4.3299 5.4955 -0.8516 H 0 0 0 0 0 0 -4.9084 4.7153 -3.1890 H 0 0 0 0 0 0 -5.6816 3.2962 -2.5108 H 0 0 0 0 0 0 -9.0925 6.7975 -0.0320 H 0 0 0 0 0 0 -11.2852 7.9541 -0.1194 H 0 0 0 0 0 0 -11.3792 7.1564 -4.4037 H 0 0 0 0 0 0 -13.2383 8.3890 -3.1984 H 0 0 0 0 0 0 -13.1801 8.6879 -1.5304 H 0 0 0 0 0 0 1.4597 1.9093 -0.0245 N 0 3 0 0 0 0 1.6136 2.8893 -0.2680 H 0 0 0 0 0 0 -3.1620 3.7746 -1.2484 N 0 3 0 0 0 0 -2.8280 4.0743 -2.1566 H 0 0 0 0 0 0 -9.7355 6.4904 -3.3280 N 0 3 0 0 0 0 -9.3345 6.1050 -4.1847 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 42 2 0 0 0 5 24 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 44 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 3 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 19 46 2 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 M CHG 3 42 1 44 1 46 1 M END > ZINC03777457 > 212.611 > 0.000120236 > 1 > ZINC03777457-1536 $$$$ ZINC03777700 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.8139 -0.2634 0.5653 C 0 0 0 0 0 0 -0.3612 1.0850 0.0226 C 0 0 0 0 0 0 0.5947 1.1332 -0.7459 O 0 0 0 0 0 0 -1.0743 2.1508 0.4273 N 0 0 0 0 0 0 -0.8993 3.5234 0.0974 C 0 0 0 0 0 0 0.3111 4.0628 -0.3973 C 0 0 0 0 0 0 0.4134 5.4348 -0.6930 C 0 0 0 0 0 0 -0.6842 6.3021 -0.4957 C 0 0 0 0 0 0 -1.8863 5.7623 0.0135 C 0 0 0 0 0 0 -1.9910 4.3898 0.3111 C 0 0 0 0 0 0 -0.5906 7.6242 -0.7869 N 0 0 0 0 0 0 -1.6524 8.3332 -1.5013 C 0 0 0 0 0 0 -1.9399 9.6935 -0.8500 C 0 0 0 0 0 0 -0.6461 10.5332 -0.7610 C 0 0 0 0 0 0 0.4461 9.7334 -0.0219 C 0 0 0 0 0 0 0.6678 8.3635 -0.6815 C 0 0 0 0 0 0 -1.5085 11.9077 1.1607 C 0 0 0 0 0 0 -1.4576 12.8537 -1.1323 C 0 0 0 0 0 0 -1.2053 14.2858 -0.7017 C 0 0 0 0 0 0 -2.2222 15.0278 -0.0612 C 0 0 0 0 0 0 -1.9763 16.3508 0.3531 C 0 0 0 0 0 0 -0.7176 16.9384 0.1259 C 0 0 0 0 0 0 0.2954 16.2056 -0.5207 C 0 0 0 0 0 0 0.0535 14.8821 -0.9360 C 0 0 0 0 0 0 -0.1571 -1.0561 0.2051 H 0 0 0 0 0 0 -0.7847 -0.2701 1.6548 H 0 0 0 0 0 0 -1.8279 -0.4896 0.2359 H 0 0 0 0 0 0 -1.8715 1.9349 1.0035 H 0 0 0 0 0 0 1.1800 3.4428 -0.5599 H 0 0 0 0 0 0 1.3477 5.7986 -1.0923 H 0 0 0 0 0 0 -2.7405 6.3957 0.1968 H 0 0 0 0 0 0 -2.9240 4.0083 0.6992 H 0 0 0 0 0 0 -1.3366 8.4707 -2.5370 H 0 0 0 0 0 0 -2.5681 7.7429 -1.5526 H 0 0 0 0 0 0 -2.3612 9.5128 0.1398 H 0 0 0 0 0 0 -2.7059 10.2100 -1.4293 H 0 0 0 0 0 0 -0.2729 10.6669 -1.7784 H 0 0 0 0 0 0 0.1739 9.5601 1.0194 H 0 0 0 0 0 0 1.3895 10.2812 -0.0103 H 0 0 0 0 0 0 1.3949 7.8065 -0.0878 H 0 0 0 0 0 0 1.0999 8.4770 -1.6774 H 0 0 0 0 0 0 -1.0498 11.2038 1.8543 H 0 0 0 0 0 0 -1.4291 12.8912 1.6257 H 0 0 0 0 0 0 -2.5694 11.6647 1.0879 H 0 0 0 0 0 0 -1.0296 12.7333 -2.1292 H 0 0 0 0 0 0 -2.5288 12.6703 -1.2344 H 0 0 0 0 0 0 -3.1988 14.5990 0.1162 H 0 0 0 0 0 0 -2.7543 16.9228 0.8406 H 0 0 0 0 0 0 -0.5322 17.9569 0.4393 H 0 0 0 0 0 0 1.2562 16.6679 -0.7033 H 0 0 0 0 0 0 0.8429 14.3446 -1.4428 H 0 0 0 0 0 0 -0.8491 11.8927 -0.1743 N 0 3 2 0 0 0 0.0804 12.2600 -0.0213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03777700 > 52_R_14_18_17_53 > 25.7877 > 0.000136433 > 1 > 52_R_14_18_17_53 > 52_R_14_18_17_53 > ZINC03777700-1537 $$$$ ZINC03777737 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 12.7808 9.6823 -0.7702 C 0 0 0 0 0 0 11.5821 10.0382 -1.4161 C 0 0 0 0 0 0 10.4501 9.2064 -1.3133 C 0 0 0 0 0 0 10.5105 8.0115 -0.5587 C 0 0 0 0 0 0 11.7176 7.6602 0.0861 C 0 0 0 0 0 0 12.8480 8.4937 -0.0196 C 0 0 0 0 0 0 9.3377 7.1202 -0.4480 C 0 0 0 0 0 0 8.4770 6.9756 -1.4762 C 0 0 0 0 0 0 7.2197 6.1206 -1.4395 C 0 0 0 0 0 0 7.5888 5.9413 0.9877 C 0 0 0 0 0 0 9.0436 6.4278 0.8754 C 0 0 0 0 0 0 5.8746 4.5242 -0.0842 C 0 0 0 0 0 0 5.5934 3.5042 -1.2059 C 0 0 0 0 0 0 4.3539 2.7466 -0.9692 C 0 0 0 0 0 0 3.3189 2.1486 -0.7193 C 0 0 0 0 0 0 2.0827 1.4790 -0.3536 C 0 0 0 0 0 0 1.5325 0.5053 -1.2052 C 0 0 0 0 0 0 0.3363 -0.1235 -0.8228 C 0 0 0 0 0 0 -0.2636 0.2456 0.3963 C 0 0 0 0 0 0 0.3714 1.2349 1.1770 C 0 0 0 0 0 0 1.5189 1.8402 0.8135 N 0 0 0 0 0 0 -1.4078 -0.3303 0.8003 N 0 0 0 0 0 0 13.6490 10.3218 -0.8499 H 0 0 0 0 0 0 11.5326 10.9537 -1.9889 H 0 0 0 0 0 0 9.5401 9.5112 -1.8084 H 0 0 0 0 0 0 11.7975 6.7503 0.6619 H 0 0 0 0 0 0 13.7706 8.2221 0.4741 H 0 0 0 0 0 0 8.6592 7.4925 -2.4095 H 0 0 0 0 0 0 7.1894 5.5257 -2.3530 H 0 0 0 0 0 0 6.3541 6.7854 -1.4554 H 0 0 0 0 0 0 6.9219 6.7893 1.1580 H 0 0 0 0 0 0 7.4982 5.2927 1.8610 H 0 0 0 0 0 0 9.7473 5.6051 1.0103 H 0 0 0 0 0 0 9.2327 7.1338 1.6866 H 0 0 0 0 0 0 5.0646 5.2544 -0.0192 H 0 0 0 0 0 0 5.8800 3.9916 0.8697 H 0 0 0 0 0 0 6.4032 2.7783 -1.2920 H 0 0 0 0 0 0 5.4815 3.9890 -2.1761 H 0 0 0 0 0 0 2.0105 0.2382 -2.1359 H 0 0 0 0 0 0 -0.1097 -0.8757 -1.4573 H 0 0 0 0 0 0 -0.0522 1.5500 2.1196 H 0 0 0 0 0 0 -1.8774 -1.0411 0.2553 H 0 0 0 0 0 0 -1.8523 -0.0775 1.6735 H 0 0 0 0 0 0 7.1750 5.2277 -0.2471 N 0 3 1 0 0 0 7.8757 4.5133 -0.3926 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 44 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 3 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03777737 > 44_R_9_10_12_45 > 19.683 > 0.000156452 > 1 > 44_R_9_10_12_45 > 44_R_9_10_12_45 > ZINC03777737-1538 $$$$ ZINC03777737 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 12.9899 9.4676 -0.9070 C 0 0 0 0 0 0 12.2563 9.1270 -2.0586 C 0 0 0 0 0 0 11.0670 8.3813 -1.9440 C 0 0 0 0 0 0 10.6019 7.9734 -0.6718 C 0 0 0 0 0 0 11.3443 8.3183 0.4799 C 0 0 0 0 0 0 12.5337 9.0633 0.3614 C 0 0 0 0 0 0 9.3631 7.1813 -0.5314 C 0 0 0 0 0 0 9.0093 6.2756 -1.4659 C 0 0 0 0 0 0 7.7324 5.4502 -1.4320 C 0 0 0 0 0 0 7.0018 6.9223 0.3985 C 0 0 0 0 0 0 8.4244 7.4569 0.6345 C 0 0 0 0 0 0 5.6982 4.8780 -0.1026 C 0 0 0 0 0 0 5.7560 3.3434 -0.2866 C 0 0 0 0 0 0 4.4477 2.6628 -0.1875 C 0 0 0 0 0 0 3.3900 2.0511 -0.1178 C 0 0 0 0 0 0 2.1441 1.2958 -0.0457 C 0 0 0 0 0 0 0.8887 1.9409 -0.0101 C 0 0 0 0 0 0 -0.2898 1.1676 0.0582 C 0 0 0 0 0 0 -0.1896 -0.2419 0.0897 C 0 0 0 0 0 0 1.0907 -0.8365 0.0515 C 0 0 0 0 0 0 -1.2905 -1.0042 0.1546 N 0 0 0 0 0 0 13.9027 10.0406 -0.9965 H 0 0 0 0 0 0 12.6082 9.4433 -3.0308 H 0 0 0 0 0 0 10.5190 8.1470 -2.8444 H 0 0 0 0 0 0 11.0214 8.0154 1.4646 H 0 0 0 0 0 0 13.1009 9.3260 1.2436 H 0 0 0 0 0 0 9.6547 6.1007 -2.3174 H 0 0 0 0 0 0 7.9961 4.4164 -1.6574 H 0 0 0 0 0 0 7.0789 5.8022 -2.2324 H 0 0 0 0 0 0 6.4777 7.5592 -0.3176 H 0 0 0 0 0 0 6.4439 6.9800 1.3348 H 0 0 0 0 0 0 8.8584 7.0428 1.5459 H 0 0 0 0 0 0 8.3653 8.5372 0.7837 H 0 0 0 0 0 0 5.0674 5.3321 -0.8700 H 0 0 0 0 0 0 5.2154 5.0901 0.8539 H 0 0 0 0 0 0 6.4073 2.8921 0.4637 H 0 0 0 0 0 0 6.1648 3.0799 -1.2628 H 0 0 0 0 0 0 0.8139 3.0198 -0.0352 H 0 0 0 0 0 0 -1.2562 1.6545 0.0856 H 0 0 0 0 0 0 1.2626 -1.9055 0.0709 H 0 0 0 0 0 0 -2.2288 -0.6185 0.1822 H 0 0 0 0 0 0 -1.2691 -2.0182 0.1777 H 0 0 0 0 0 0 7.0409 5.5275 -0.1130 N 0 3 1 0 0 0 7.6242 5.0258 0.5439 H 0 0 0 0 0 0 2.1937 -0.0559 -0.0139 N 0 3 0 0 0 0 3.1065 -0.5137 -0.0413 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 43 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 3 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 20 45 2 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 2 43 1 45 1 M END > ZINC03777737 > 43_R_9_10_12_44 > 106.717 > 0.000120089 > 1 > 43_R_9_10_12_44 > 43_R_9_10_12_44 > ZINC03777737-1539 $$$$ ZINC03777742 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.9859 3.8969 1.0526 C 0 0 0 0 0 0 -1.8363 3.3149 0.2435 C 0 0 0 0 0 0 -1.6860 3.6506 -0.9270 O 0 0 0 0 0 0 -1.0288 2.4599 0.8910 N 0 0 0 0 0 0 0.1115 1.7810 0.3788 C 0 0 0 0 0 0 0.3108 1.5030 -0.9929 C 0 0 0 0 0 0 1.4735 0.8147 -1.3797 C 0 0 0 0 0 0 2.3912 0.4262 -0.3899 C 0 0 0 0 0 0 2.2042 0.6735 0.9198 N 0 0 0 0 0 0 1.0882 1.3328 1.2873 C 0 0 0 0 0 0 3.6072 -0.2745 -0.7657 C 0 0 0 0 0 0 4.6463 -0.8554 -1.0382 C 0 0 0 0 0 0 5.9162 -1.5459 -1.3159 C 0 0 0 0 0 0 6.8658 -1.5378 -0.1015 C 0 0 0 0 0 0 8.8469 -2.5899 0.9308 C 0 0 0 0 0 0 9.9708 -3.6138 0.6978 C 0 0 0 0 0 0 10.8110 -3.3033 -0.5330 C 0 0 0 0 0 0 10.3485 -2.4244 -1.4456 C 0 0 0 0 0 0 8.9997 -1.7258 -1.3692 C 0 0 0 0 0 0 12.1567 -3.8979 -0.6651 C 0 0 0 0 0 0 12.3748 -5.2307 -0.2499 C 0 0 0 0 0 0 13.6493 -5.8157 -0.3802 C 0 0 0 0 0 0 14.7136 -5.0745 -0.9265 C 0 0 0 0 0 0 14.5037 -3.7467 -1.3432 C 0 0 0 0 0 0 13.2300 -3.1590 -1.2153 C 0 0 0 0 0 0 -2.6082 4.4897 1.8855 H 0 0 0 0 0 0 -3.5988 4.5460 0.4261 H 0 0 0 0 0 0 -3.6236 3.1034 1.4421 H 0 0 0 0 0 0 -1.2174 2.3398 1.8745 H 0 0 0 0 0 0 -0.4035 1.7882 -1.7502 H 0 0 0 0 0 0 1.6464 0.5963 -2.4234 H 0 0 0 0 0 0 0.9752 1.5122 2.3466 H 0 0 0 0 0 0 5.6688 -2.5649 -1.6166 H 0 0 0 0 0 0 6.3580 -1.0471 -2.1790 H 0 0 0 0 0 0 7.1184 -0.5130 0.1800 H 0 0 0 0 0 0 6.3340 -1.9648 0.7519 H 0 0 0 0 0 0 9.2638 -1.6567 1.3158 H 0 0 0 0 0 0 8.1733 -2.9718 1.7002 H 0 0 0 0 0 0 9.5722 -4.6256 0.6102 H 0 0 0 0 0 0 10.6232 -3.6122 1.5734 H 0 0 0 0 0 0 10.9542 -2.1707 -2.3060 H 0 0 0 0 0 0 8.5274 -1.7965 -2.3496 H 0 0 0 0 0 0 9.1744 -0.6672 -1.1679 H 0 0 0 0 0 0 11.5734 -5.8233 0.1654 H 0 0 0 0 0 0 13.8132 -6.8360 -0.0625 H 0 0 0 0 0 0 15.6919 -5.5244 -1.0253 H 0 0 0 0 0 0 15.3241 -3.1788 -1.7592 H 0 0 0 0 0 0 13.1014 -2.1344 -1.5312 H 0 0 0 0 0 0 8.1110 -2.3190 -0.3302 N 0 3 2 0 0 0 7.8260 -3.2256 -0.6755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 11 12 3 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03777742 > 49_R_19_15_14_50 > -5.644 > 7.88078e-05 > 1 > 49_R_19_15_14_50 > 49_R_19_15_14_50 > ZINC03777742-1540 $$$$ ZINC03778419 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.2618 3.5160 0.4775 C 0 0 0 0 0 0 0.1938 2.6014 0.5159 C 0 0 0 0 0 0 -1.1336 3.0565 0.3867 C 0 0 0 0 0 0 -1.4081 4.4373 0.2174 C 0 0 0 0 0 0 -0.3229 5.3442 0.1800 C 0 0 0 0 0 0 1.0030 4.8880 0.3093 C 0 0 0 0 0 0 -2.7932 4.9766 0.0734 C 0 0 0 0 0 0 -3.0345 6.1676 -0.1139 O 0 0 0 0 0 0 -3.9829 3.9957 0.1192 C 0 0 0 0 0 0 -4.2055 3.3441 -1.2610 C 0 0 0 0 0 0 -5.4333 2.4163 -1.2643 C 0 0 0 0 0 0 -6.4858 3.7284 0.5296 C 0 0 0 0 0 0 -5.2900 4.6925 0.5605 C 0 0 0 0 0 0 -7.8995 2.3111 -0.9218 C 0 0 0 0 0 0 -8.4025 2.1600 -2.3730 C 0 0 0 0 0 0 -9.7199 1.3555 -2.5139 C 0 0 1 0 0 0 -9.5797 0.3615 -2.0855 H 0 0 0 0 0 0 -10.8802 2.0367 -1.7550 C 0 0 0 0 0 0 -12.2443 1.6054 -2.2978 C 0 0 0 0 0 0 -12.3368 1.9850 -3.6607 O 0 0 0 0 0 0 -11.3598 1.4681 -4.4757 C 0 0 0 0 0 0 -10.0781 1.1114 -3.9810 C 0 0 0 0 0 0 -9.1453 0.5116 -4.8590 C 0 0 0 0 0 0 -9.4611 0.3224 -6.2180 C 0 0 0 0 0 0 -10.7150 0.7251 -6.7117 C 0 0 0 0 0 0 -11.6610 1.2942 -5.8399 C 0 0 0 0 0 0 2.2802 3.1669 0.5777 H 0 0 0 0 0 0 0.3986 1.5480 0.6461 H 0 0 0 0 0 0 -1.9175 2.3175 0.4202 H 0 0 0 0 0 0 -0.4995 6.4041 0.0521 H 0 0 0 0 0 0 1.8228 5.5924 0.2801 H 0 0 0 0 0 0 -3.7587 3.2276 0.8586 H 0 0 0 0 0 0 -4.3250 4.1194 -2.0213 H 0 0 0 0 0 0 -3.3212 2.7765 -1.5572 H 0 0 0 0 0 0 -5.2531 1.5602 -0.6109 H 0 0 0 0 0 0 -5.5593 2.0155 -2.2703 H 0 0 0 0 0 0 -6.3494 2.9360 1.2686 H 0 0 0 0 0 0 -7.3845 4.2759 0.8204 H 0 0 0 0 0 0 -5.1688 5.0970 1.5677 H 0 0 0 0 0 0 -5.5030 5.5514 -0.0799 H 0 0 0 0 0 0 -7.7378 1.3321 -0.4662 H 0 0 0 0 0 0 -8.6846 2.7919 -0.3368 H 0 0 0 0 0 0 -8.5444 3.1427 -2.8266 H 0 0 0 0 0 0 -7.6297 1.6704 -2.9617 H 0 0 0 0 0 0 -10.8221 1.8332 -0.6857 H 0 0 0 0 0 0 -10.8195 3.1193 -1.8749 H 0 0 0 0 0 0 -13.0473 2.0917 -1.7432 H 0 0 0 0 0 0 -12.3899 0.5285 -2.1959 H 0 0 0 0 0 0 -8.1798 0.1836 -4.5067 H 0 0 0 0 0 0 -8.7435 -0.1332 -6.8859 H 0 0 0 0 0 0 -10.9599 0.5832 -7.7548 H 0 0 0 0 0 0 -12.6330 1.5820 -6.2145 H 0 0 0 0 0 0 -6.6626 3.1355 -0.8244 N 0 3 0 0 0 0 -6.7915 3.9176 -1.4537 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 53 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03778419 > 16_S_22_18_15_17 > 65.0371 > 0.000108199 > 1 > 16_S_22_18_15_17 > 16_S_22_18_15_17 > ZINC03778419-1541 $$$$ ZINC03778452 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 0.0301 1.7586 -0.0699 C 0 0 0 0 0 0 -0.5558 2.0218 1.1964 O 0 0 0 0 0 0 -0.0106 1.4303 2.3168 C 0 0 0 0 0 0 1.1570 0.6046 2.2558 C 0 0 0 0 0 0 1.5725 0.0902 3.4815 C 0 0 0 0 0 0 0.9092 0.3572 4.7079 C 0 0 0 0 0 0 -0.2309 1.1538 4.8019 C 0 0 0 0 0 0 -0.6887 1.6964 3.5587 C 0 0 0 0 0 0 -1.7997 2.5094 3.4736 O 0 0 0 0 0 0 -2.5795 2.7320 4.6384 C 0 0 0 0 0 0 1.8741 -0.4641 5.5240 C 0 0 1 0 0 0 1.3311 -1.3389 5.8837 H 0 0 0 0 0 0 2.6280 -0.7601 4.1305 C 0 0 0 0 0 0 2.5505 0.3680 6.6152 C 0 0 0 0 0 0 2.9020 -1.3636 8.3681 C 0 0 0 0 0 0 3.9610 -2.2332 9.0678 C 0 0 0 0 0 0 5.0458 -1.4382 9.6359 N 0 0 0 0 0 0 5.6109 -0.3951 8.7816 C 0 0 0 0 0 0 4.5280 0.4493 8.0924 C 0 0 0 0 0 0 5.8472 -2.0146 10.5572 C 0 0 0 0 0 0 5.4792 -2.4194 11.8545 C 0 0 0 0 0 0 4.2551 -2.3671 12.5592 C 0 0 0 0 0 0 4.2126 -2.8667 13.8825 C 0 0 0 0 0 0 5.3725 -3.4052 14.4927 C 0 0 0 0 0 0 6.5963 -3.4478 13.7891 C 0 0 0 0 0 0 6.6132 -2.9461 12.4799 C 0 0 0 0 0 0 7.6318 -2.8337 11.5422 O 0 0 0 0 0 0 7.1363 -2.2370 10.3476 N 0 0 0 0 0 0 0.0066 0.6943 -0.3079 H 0 0 0 0 0 0 1.0583 2.1194 -0.1169 H 0 0 0 0 0 0 -0.5362 2.2800 -0.8416 H 0 0 0 0 0 0 1.6928 0.3839 1.3450 H 0 0 0 0 0 0 -0.7172 1.3353 5.7477 H 0 0 0 0 0 0 -2.9602 1.7962 5.0497 H 0 0 0 0 0 0 -2.0114 3.2623 5.4034 H 0 0 0 0 0 0 -3.4389 3.3507 4.3800 H 0 0 0 0 0 0 2.5826 -1.7973 3.7948 H 0 0 0 0 0 0 3.6213 -0.3209 4.0310 H 0 0 0 0 0 0 3.0585 1.2111 6.1423 H 0 0 0 0 0 0 1.8062 0.8088 7.2815 H 0 0 0 0 0 0 2.3361 -0.8046 9.1162 H 0 0 0 0 0 0 2.1890 -2.0168 7.8644 H 0 0 0 0 0 0 4.3924 -2.9463 8.3624 H 0 0 0 0 0 0 3.4865 -2.8337 9.8465 H 0 0 0 0 0 0 6.2593 -0.8648 8.0390 H 0 0 0 0 0 0 6.2569 0.2537 9.3781 H 0 0 0 0 0 0 5.0051 1.1234 7.3785 H 0 0 0 0 0 0 4.0252 1.0786 8.8298 H 0 0 0 0 0 0 3.3709 -1.9490 12.1033 H 0 0 0 0 0 0 3.2862 -2.8359 14.4398 H 0 0 0 0 0 0 5.3233 -3.7813 15.5049 H 0 0 0 0 0 0 7.4923 -3.8486 14.2405 H 0 0 0 0 0 0 3.5318 -0.4158 7.4105 N 0 3 0 0 0 0 4.0667 -0.9752 6.7613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 53 1 0 0 0 20 28 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03778452 > 11_R_14_6_13_12 > 154.874 > 8.96541e-05 > 1 > 11_R_14_6_13_12 > 11_R_14_6_13_12 > ZINC03778452-1542 $$$$ ZINC03778694 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.5264 0.8450 1.9093 C 0 0 0 0 0 0 -1.4641 0.8468 0.9645 O 0 0 0 0 0 0 -0.6739 -0.2839 0.8620 C 0 0 0 0 0 0 -0.8232 -1.4089 1.7136 C 0 0 0 0 0 0 0.0325 -2.5198 1.5983 C 0 0 0 0 0 0 1.0537 -2.5236 0.6337 C 0 0 0 0 0 0 1.2134 -1.4174 -0.2190 C 0 0 0 0 0 0 0.3540 -0.3013 -0.1213 C 0 0 0 0 0 0 0.5424 0.7392 -0.9693 N 0 0 0 0 0 0 -0.5475 1.3469 -1.7280 C 0 0 0 0 0 0 -0.6683 2.8490 -1.4198 C 0 0 0 0 0 0 1.7111 2.9005 -0.7791 C 0 0 0 0 0 0 1.8365 1.3996 -1.0938 C 0 0 0 0 0 0 0.5712 5.0067 -1.3843 C 0 0 0 0 0 0 -0.1293 5.7448 -2.5411 C 0 0 0 0 0 0 -0.1206 7.2705 -2.3568 C 0 0 0 0 0 0 -0.8423 7.9973 -3.5044 C 0 0 0 0 0 0 -0.8777 9.5289 -3.3454 C 0 0 2 0 0 0 0.1275 9.9279 -3.2031 H 0 0 0 0 0 0 -1.8238 10.0147 -2.2157 C 0 0 0 0 0 0 -2.9112 10.7313 -2.8748 N 0 0 0 0 0 0 -2.6603 10.8700 -4.1796 C 0 0 0 0 0 0 -1.4981 10.2005 -4.5406 C 0 0 0 0 0 0 -1.0223 10.2214 -5.8643 C 0 0 0 0 0 0 -1.7639 10.9421 -6.8270 C 0 0 0 0 0 0 -2.9478 11.6250 -6.4573 C 0 0 0 0 0 0 -3.4067 11.5973 -5.1214 C 0 0 0 0 0 0 -3.2359 0.0397 1.7129 H 0 0 0 0 0 0 -2.1530 0.7575 2.9306 H 0 0 0 0 0 0 -3.0722 1.7858 1.8402 H 0 0 0 0 0 0 -1.5855 -1.4479 2.4764 H 0 0 0 0 0 0 -0.0935 -3.3700 2.2543 H 0 0 0 0 0 0 1.7107 -3.3774 0.5445 H 0 0 0 0 0 0 1.9942 -1.4440 -0.9646 H 0 0 0 0 0 0 -0.3558 1.1926 -2.7911 H 0 0 0 0 0 0 -1.4936 0.8410 -1.5248 H 0 0 0 0 0 0 -1.0206 2.9904 -0.3966 H 0 0 0 0 0 0 -1.4284 3.2779 -2.0722 H 0 0 0 0 0 0 1.4885 3.0333 0.2817 H 0 0 0 0 0 0 2.6713 3.3853 -0.9633 H 0 0 0 0 0 0 2.5645 0.9471 -0.4169 H 0 0 0 0 0 0 2.2188 1.2451 -2.1043 H 0 0 0 0 0 0 0.0783 5.2239 -0.4344 H 0 0 0 0 0 0 1.5840 5.4052 -1.2985 H 0 0 0 0 0 0 0.3561 5.5003 -3.4875 H 0 0 0 0 0 0 -1.1664 5.4207 -2.6322 H 0 0 0 0 0 0 -0.5954 7.5252 -1.4083 H 0 0 0 0 0 0 0.9066 7.6337 -2.2930 H 0 0 0 0 0 0 -0.3440 7.7537 -4.4435 H 0 0 0 0 0 0 -1.8654 7.6296 -3.6014 H 0 0 0 0 0 0 -2.2217 9.1926 -1.6205 H 0 0 0 0 0 0 -1.3024 10.6962 -1.5418 H 0 0 0 0 0 0 -3.4066 11.4700 -2.3937 H 0 0 0 0 0 0 -0.1131 9.7080 -6.1387 H 0 0 0 0 0 0 -1.4235 10.9780 -7.8521 H 0 0 0 0 0 0 -3.5045 12.1756 -7.2016 H 0 0 0 0 0 0 -4.3086 12.1198 -4.8386 H 0 0 0 0 0 0 0.6408 3.5366 -1.5941 N 0 3 0 0 0 0 0.9116 3.3771 -2.5534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 58 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 58 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 58 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03778694 > 18_S_20_23_17_19 > 73.7718 > 7.68926e-05 > 1 > 18_S_20_23_17_19 > 18_S_20_23_17_19 > ZINC03778694-1543 $$$$ ZINC03778885 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.7687 7.7125 8.3696 C 0 0 0 0 0 0 -4.7046 6.3892 8.2379 C 0 0 0 0 0 0 -6.8616 5.4187 7.4682 C 0 0 0 0 0 0 -6.3256 4.5040 6.3549 C 0 0 0 0 0 0 -7.2199 3.2796 6.0701 C 0 0 0 0 0 0 -6.6793 2.4440 5.0080 N 0 0 0 0 0 0 -7.2975 1.3065 4.6235 C 0 0 0 0 0 0 -8.4506 0.5871 4.9821 C 0 0 0 0 0 0 -8.7403 -0.6152 4.2898 C 0 0 0 0 0 0 -7.9033 -1.1172 3.2442 C 0 0 0 0 0 0 -6.7287 -0.3877 2.8754 C 0 0 0 0 0 0 -6.5340 0.7808 3.6175 C 0 0 0 0 0 0 -5.4947 1.6728 3.4803 C 0 0 0 0 0 0 -5.5187 2.7271 4.3066 N 0 0 0 0 0 0 -4.5226 1.3529 2.4679 C 0 0 0 0 0 0 -3.4100 2.1909 2.2315 C 0 0 0 0 0 0 -2.4649 1.8696 1.2392 C 0 0 0 0 0 0 -2.6464 0.6887 0.4778 C 0 0 0 0 0 0 -3.7534 -0.1514 0.7083 C 0 0 0 0 0 0 -4.7043 0.1607 1.6983 C 0 0 0 0 0 0 -5.7810 -0.6427 1.9330 N 0 0 0 0 0 0 -1.4128 2.7437 1.0783 O 0 0 0 0 0 0 -0.4423 2.4479 0.0836 C 0 0 0 0 0 0 -8.2853 -2.3863 2.5750 N 0 3 0 0 0 0 -9.2800 -2.9738 2.9911 O 0 0 0 0 0 0 -7.6093 -2.8024 1.6405 O 0 5 0 0 0 0 -7.0061 7.4023 9.3890 H 0 0 0 0 0 0 -6.1754 8.6269 8.4257 H 0 0 0 0 0 0 -7.7039 7.9657 7.8672 H 0 0 0 0 0 0 -4.1048 5.7207 7.6196 H 0 0 0 0 0 0 -4.1370 7.3158 8.3388 H 0 0 0 0 0 0 -4.7939 5.9429 9.2300 H 0 0 0 0 0 0 -7.8822 5.7054 7.2066 H 0 0 0 0 0 0 -6.9278 4.8753 8.4130 H 0 0 0 0 0 0 -5.3297 4.1402 6.6108 H 0 0 0 0 0 0 -6.2169 5.0781 5.4328 H 0 0 0 0 0 0 -8.2215 3.5968 5.7756 H 0 0 0 0 0 0 -7.3231 2.6665 6.9669 H 0 0 0 0 0 0 -9.1045 0.9378 5.7671 H 0 0 0 0 0 0 -9.6278 -1.1653 4.5686 H 0 0 0 0 0 0 -3.2806 3.0886 2.8169 H 0 0 0 0 0 0 -1.9488 0.4007 -0.2936 H 0 0 0 0 0 0 -3.8710 -1.0466 0.1152 H 0 0 0 0 0 0 -5.8865 -1.4797 1.3715 H 0 0 0 0 0 0 0.0591 1.5002 0.2846 H 0 0 0 0 0 0 0.3188 3.2280 0.0798 H 0 0 0 0 0 0 -0.8874 2.4178 -0.9119 H 0 0 0 0 0 0 -6.0389 6.6477 7.6387 N 0 3 0 0 0 0 -5.8714 7.0123 6.7090 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 48 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 48 49 1 0 0 0 M CHG 3 24 1 26 -1 48 1 M END > ZINC03778885 > 91.8108 > 8.78729e-05 > 1 > ZINC03778885-1544 $$$$ ZINC03778974 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.7184 1.9012 2.5527 C 0 0 0 0 0 0 -5.1534 1.0416 1.3507 C 0 0 0 0 0 0 -6.0851 2.8535 -0.1159 C 0 0 0 0 0 0 -7.5497 2.3899 -0.0407 C 0 0 0 0 0 0 -3.7312 2.1620 -0.3886 C 0 0 0 0 0 0 -2.7482 0.9859 -0.5476 C 0 0 0 0 0 0 -1.4698 1.4320 -1.0680 N 0 0 0 0 0 0 -0.3854 0.6993 -1.3493 C 0 0 0 0 0 0 -0.3427 -0.7044 -1.2268 C 0 0 0 0 0 0 0.8724 -1.3401 -1.5531 C 0 0 0 0 0 0 1.9495 -0.5262 -1.9831 C 0 0 0 0 0 0 1.8233 0.8221 -2.0662 N 0 0 0 0 0 0 0.6720 1.4255 -1.7536 N 0 0 0 0 0 0 3.2584 -1.0905 -2.3773 C 0 0 0 0 0 0 4.4548 -0.5118 -1.8963 C 0 0 0 0 0 0 5.7097 -1.0582 -2.2254 C 0 0 0 0 0 0 5.7846 -2.1982 -3.0448 C 0 0 0 0 0 0 4.6052 -2.7830 -3.5405 C 0 0 0 0 0 0 3.3461 -2.2338 -3.2156 C 0 0 0 0 0 0 2.0873 -2.8569 -3.8037 C 0 0 0 0 0 0 1.1994 -3.5747 -2.7675 C 0 0 0 0 0 0 1.0366 -2.8462 -1.4194 C 0 0 0 0 0 0 -3.6810 2.2286 2.4790 H 0 0 0 0 0 0 -5.3458 2.7829 2.6845 H 0 0 0 0 0 0 -4.7964 1.3234 3.4752 H 0 0 0 0 0 0 -6.1615 0.6664 1.5275 H 0 0 0 0 0 0 -4.5386 0.1420 1.3152 H 0 0 0 0 0 0 -5.8985 3.6368 0.6203 H 0 0 0 0 0 0 -5.9461 3.3256 -1.0904 H 0 0 0 0 0 0 -7.7621 1.5869 -0.7479 H 0 0 0 0 0 0 -7.8314 2.0521 0.9570 H 0 0 0 0 0 0 -8.2198 3.2160 -0.2855 H 0 0 0 0 0 0 -3.3319 2.9024 0.3067 H 0 0 0 0 0 0 -3.8039 2.6667 -1.3542 H 0 0 0 0 0 0 -3.1548 0.2341 -1.2265 H 0 0 0 0 0 0 -2.5606 0.4963 0.4091 H 0 0 0 0 0 0 -1.2795 2.4182 -1.1938 H 0 0 0 0 0 0 -1.1925 -1.2769 -0.8931 H 0 0 0 0 0 0 4.4064 0.3621 -1.2621 H 0 0 0 0 0 0 6.6141 -0.6024 -1.8483 H 0 0 0 0 0 0 6.7469 -2.6190 -3.2998 H 0 0 0 0 0 0 4.6755 -3.6512 -4.1800 H 0 0 0 0 0 0 1.5179 -2.0633 -4.2901 H 0 0 0 0 0 0 2.3515 -3.5510 -4.6027 H 0 0 0 0 0 0 0.2196 -3.7382 -3.2175 H 0 0 0 0 0 0 1.6050 -4.5678 -2.5692 H 0 0 0 0 0 0 1.9192 -3.0284 -0.8034 H 0 0 0 0 0 0 0.1998 -3.2725 -0.8655 H 0 0 0 0 0 0 -5.0985 1.7441 0.0318 N 0 3 0 0 0 0 -5.3767 1.0558 -0.6553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 49 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03778974 > 55.7568 > 6.29696e-05 > 1 > ZINC03778974-1545 $$$$ ZINC03779140 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.4985 4.1529 2.5226 C 0 0 0 0 0 0 0.0789 3.0373 1.6979 N 0 0 0 0 0 0 0.4879 1.7204 1.8586 C 0 0 0 0 0 0 -0.1012 0.9212 0.9087 C 0 0 0 0 0 0 -0.9300 1.7870 0.1144 C 0 0 0 0 0 0 -0.7975 3.1117 0.6268 C 0 0 0 0 0 0 -1.4843 4.1993 0.0571 C 0 0 0 0 0 0 -2.3301 3.9893 -1.0471 C 0 0 0 0 0 0 -2.4817 2.6925 -1.5722 C 0 0 0 0 0 0 -1.7899 1.6071 -0.9972 C 0 0 0 0 0 0 0.1129 -0.5118 0.7860 C 0 0 0 0 0 0 -0.4382 -1.2299 -0.0490 O 0 0 0 0 0 0 1.0296 -0.9893 1.6587 O 0 0 0 0 0 0 1.3296 -2.3775 1.7060 C 0 0 0 0 0 0 2.6116 -2.7187 0.9134 C 0 0 0 0 0 0 2.4749 -2.4565 -0.6031 C 0 0 0 0 0 0 3.7293 -2.8863 -1.3822 C 0 0 0 0 0 0 4.2642 -4.5717 0.3293 C 0 0 0 0 0 0 3.0130 -4.1898 1.1407 C 0 0 0 0 0 0 5.0662 -4.9096 -2.0282 C 0 0 0 0 0 0 6.4008 -4.1377 -2.1228 C 0 0 0 0 0 0 7.0351 -4.1134 -0.8635 O 0 0 0 0 0 0 0.9913 4.9029 1.9029 H 0 0 0 0 0 0 -0.3727 4.6039 2.9992 H 0 0 0 0 0 0 1.1917 3.8207 3.2958 H 0 0 0 0 0 0 1.1730 1.4476 2.6489 H 0 0 0 0 0 0 -1.3651 5.1898 0.4689 H 0 0 0 0 0 0 -2.8648 4.8196 -1.4884 H 0 0 0 0 0 0 -3.1362 2.5298 -2.4178 H 0 0 0 0 0 0 -1.9217 0.6168 -1.4074 H 0 0 0 0 0 0 1.4779 -2.6345 2.7553 H 0 0 0 0 0 0 0.4874 -2.9838 1.3678 H 0 0 0 0 0 0 3.4136 -2.0862 1.2994 H 0 0 0 0 0 0 1.5953 -2.9731 -0.9920 H 0 0 0 0 0 0 2.3024 -1.3945 -0.7845 H 0 0 0 0 0 0 4.5728 -2.2570 -1.0914 H 0 0 0 0 0 0 3.5658 -2.7275 -2.4496 H 0 0 0 0 0 0 5.1131 -3.9978 0.7017 H 0 0 0 0 0 0 4.5007 -5.6243 0.4939 H 0 0 0 0 0 0 3.2042 -4.3592 2.2022 H 0 0 0 0 0 0 2.1826 -4.8477 0.8773 H 0 0 0 0 0 0 5.2564 -5.9441 -1.7362 H 0 0 0 0 0 0 4.6323 -4.9644 -3.0281 H 0 0 0 0 0 0 7.0612 -4.6419 -2.8312 H 0 0 0 0 0 0 6.2680 -3.1219 -2.4980 H 0 0 0 0 0 0 7.9343 -3.8190 -0.9659 H 0 0 0 0 0 0 4.0432 -4.3136 -1.1197 N 0 3 0 0 0 0 3.1973 -4.8198 -1.3391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 47 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03779140 > 36.9489 > 0.000123657 > 1 > ZINC03779140-1546 $$$$ ZINC03779173 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.8037 -1.0930 2.8529 C 0 0 0 0 0 0 -1.2961 -1.6044 4.0158 C 0 0 0 0 0 0 -1.3106 -0.0030 2.1428 C 0 0 0 0 0 0 -1.0772 0.1216 0.6257 C 0 0 0 0 0 0 -1.6740 1.4228 0.0531 C 0 0 0 0 0 0 -1.3503 1.6166 -1.3727 N 0 0 0 0 0 0 -2.4756 1.3997 -2.2949 C 0 0 0 0 0 0 -3.1701 2.7298 -2.6413 C 0 0 1 0 0 0 -2.4525 3.4272 -3.0764 H 0 0 0 0 0 0 -4.3639 2.5408 -3.6140 C 0 0 0 0 0 0 -5.5202 2.8777 -2.7387 C 0 0 0 0 0 0 -6.8916 2.8118 -3.0388 C 0 0 0 0 0 0 -7.8050 3.2017 -2.0345 C 0 0 0 0 0 0 -7.3382 3.6447 -0.7732 C 0 0 0 0 0 0 -5.9527 3.7004 -0.4996 C 0 0 0 0 0 0 -5.0568 3.3042 -1.5071 C 0 0 0 0 0 0 -3.6940 3.2925 -1.4222 O 0 0 0 0 0 0 -0.1321 1.9665 -1.8648 C 0 0 0 0 0 0 0.1085 2.0089 -3.0690 O 0 0 0 0 0 0 0.9831 2.2455 -0.8944 C 0 0 0 0 0 0 2.1462 1.4452 -0.9242 C 0 0 0 0 0 0 3.2053 1.6925 -0.0287 C 0 0 0 0 0 0 3.1155 2.7551 0.8908 C 0 0 0 0 0 0 1.9743 3.5796 0.9037 C 0 0 0 0 0 0 0.9160 3.3324 0.0072 C 0 0 0 0 0 0 1.0805 -0.2658 3.5093 H 0 0 0 0 0 0 1.2345 -2.0057 3.2680 H 0 0 0 0 0 0 1.2846 -0.9281 1.8885 H 0 0 0 0 0 0 -2.3660 -1.7846 3.8966 H 0 0 0 0 0 0 -0.8551 -2.5252 4.4016 H 0 0 0 0 0 0 -1.1670 -0.8271 4.7714 H 0 0 0 0 0 0 -0.9492 0.8889 2.6595 H 0 0 0 0 0 0 -2.3885 -0.0368 2.3147 H 0 0 0 0 0 0 -1.5143 -0.7318 0.1046 H 0 0 0 0 0 0 -0.0107 0.0943 0.4112 H 0 0 0 0 0 0 -1.3521 2.2858 0.6325 H 0 0 0 0 0 0 -2.7566 1.4100 0.1911 H 0 0 0 0 0 0 -2.1312 0.9171 -3.2120 H 0 0 0 0 0 0 -3.1988 0.7046 -1.8672 H 0 0 0 0 0 0 -4.3165 3.2425 -4.4475 H 0 0 0 0 0 0 -4.4451 1.5275 -4.0082 H 0 0 0 0 0 0 -7.2385 2.4814 -4.0075 H 0 0 0 0 0 0 -8.8670 3.1693 -2.2333 H 0 0 0 0 0 0 -8.0474 3.9493 -0.0171 H 0 0 0 0 0 0 -5.5905 4.0461 0.4570 H 0 0 0 0 0 0 2.2307 0.6461 -1.6484 H 0 0 0 0 0 0 4.0983 1.0841 -0.0649 H 0 0 0 0 0 0 3.9375 2.9598 1.5627 H 0 0 0 0 0 0 1.9227 4.4186 1.5837 H 0 0 0 0 0 0 0.0595 3.9928 -0.0000 H 0 0 0 0 0 0 -0.6721 -1.2127 2.7281 N 0 3 0 0 0 0 -0.8533 -1.9760 2.0888 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 51 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03779173 > 8_R_17_7_10_9 > 62.0921 > 8.74963e-05 > 1 > 8_R_17_7_10_9 > 8_R_17_7_10_9 > ZINC03779173-1547 $$$$ ZINC03779242 3D Structure written by MMmdl. 53 58 0 0 1 0 999 V2000 6.8621 -4.0644 2.1333 C 0 0 0 0 0 0 5.5780 -3.2737 1.9338 C 0 0 0 0 0 0 4.7510 -3.1519 2.8350 O 0 0 0 0 0 0 5.3498 -2.5592 0.2877 S 0 0 0 0 0 0 3.8221 -1.6109 0.5769 C 0 0 2 0 0 0 3.8971 -1.1287 1.5531 H 0 0 0 0 0 0 2.5811 -2.5092 0.6054 C 0 0 0 0 0 0 1.3402 -2.0068 0.4731 C 0 0 0 0 0 0 1.1855 -0.5082 0.3387 C 0 0 2 0 0 0 1.4384 -0.1570 1.3439 H 0 0 0 0 0 0 -0.1835 0.1202 -0.0105 C 0 0 1 0 0 0 -0.9266 -0.2647 0.6904 H 0 0 0 0 0 0 -0.1008 1.6810 0.1581 C 0 0 0 0 0 0 1.2788 2.3457 -0.0147 C 0 0 0 0 0 0 1.6465 3.6735 0.2956 C 0 0 0 0 0 0 3.0168 4.0392 0.3430 C 0 0 0 0 0 0 4.0358 3.0751 0.1438 C 0 0 0 0 0 0 3.6969 1.7460 -0.1695 C 0 0 0 0 0 0 2.3495 1.4796 -0.3009 C 0 0 0 0 0 0 2.2153 0.0442 -0.6512 C 0 0 1 0 0 0 3.6755 -0.4942 -0.4903 C 0 0 1 0 0 0 4.0069 -0.9172 -1.4403 H 0 0 0 0 0 0 4.5143 0.6546 -0.2693 O 0 0 0 0 0 0 1.7687 -0.1810 -2.1219 C 0 0 0 0 0 0 0.3280 0.2497 -2.4211 C 0 0 0 0 0 0 -2.0318 -0.0189 -1.6840 C 0 0 0 0 0 0 -2.5383 -0.8559 -2.8455 C 0 0 0 0 0 0 -2.6510 -0.2821 -4.2417 C 0 0 0 0 0 0 -3.8971 -0.5658 -3.4422 C 0 0 0 0 0 0 5.3461 3.4111 0.2799 O 0 0 0 0 0 0 7.7290 -3.4297 1.9506 H 0 0 0 0 0 0 6.9237 -4.4453 3.1530 H 0 0 0 0 0 0 6.8976 -4.9097 1.4466 H 0 0 0 0 0 0 2.7338 -3.5675 0.7715 H 0 0 0 0 0 0 0.4680 -2.6417 0.5435 H 0 0 0 0 0 0 -0.8295 2.2080 -0.4572 H 0 0 0 0 0 0 -0.3908 1.9113 1.1849 H 0 0 0 0 0 0 0.8956 4.4086 0.5492 H 0 0 0 0 0 0 3.2928 5.0534 0.5956 H 0 0 0 0 0 0 1.8641 -1.2421 -2.3596 H 0 0 0 0 0 0 2.4503 0.3342 -2.8022 H 0 0 0 0 0 0 0.0504 -0.1210 -3.4086 H 0 0 0 0 0 0 0.2622 1.3373 -2.4811 H 0 0 0 0 0 0 -2.6418 -0.2727 -0.8152 H 0 0 0 0 0 0 -2.2048 1.0393 -1.8884 H 0 0 0 0 0 0 -2.2983 -1.9160 -2.7714 H 0 0 0 0 0 0 -2.3942 0.7641 -4.4004 H 0 0 0 0 0 0 -2.4408 -0.9418 -5.0826 H 0 0 0 0 0 0 -4.5071 -1.4131 -3.7528 H 0 0 0 0 0 0 -4.4555 0.2912 -3.0685 H 0 0 0 0 0 0 5.9099 2.6603 0.1572 H 0 0 0 0 0 0 -0.5983 -0.2815 -1.3873 N 0 3 2 0 0 0 -0.5024 -1.2871 -1.4104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 52 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 52 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03779242 > 5_R_4_21_7_6 > 9_S_11_20_8_10 > 11_R_52_9_13_12 > 20_S_21_19_9_24 > 21_R_23_5_20_22 > 52_R_11_26_25_53 > 81.2654 > 0.000115234 > 1 > 5_R_4_21_7_6 > 9_S_11_20_8_10 > 11_R_52_9_13_12 > 20_S_21_19_9_24 > 21_R_23_5_20_22 > 52_R_11_26_25_53 > 5_R_4_21_7_6 > 9_S_11_20_8_10 > 11_R_52_9_13_12 > 20_S_21_19_9_24 > 21_R_23_5_20_22 > 52_R_11_26_25_53 > ZINC03779242-1548 $$$$ ZINC03779592 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.4085 5.0929 4.9453 C 0 0 0 0 0 0 -0.4591 4.0905 4.6762 C 0 0 0 0 0 0 -0.5362 3.3457 3.4832 C 0 0 0 0 0 0 -1.5631 3.5937 2.5425 C 0 0 0 0 0 0 -2.5102 4.6064 2.8240 C 0 0 0 0 0 0 -2.4343 5.3499 4.0177 C 0 0 0 0 0 0 -1.6355 2.8782 1.3915 N 0 0 0 0 0 0 -1.4214 1.4308 1.3614 C 0 0 0 0 0 0 -0.5706 1.0071 0.1532 C 0 0 0 0 0 0 -1.2712 3.0199 -1.0641 C 0 0 0 0 0 0 -2.1151 3.4691 0.1418 C 0 0 0 0 0 0 -0.4169 1.0452 -2.3120 C 0 0 0 0 0 0 -1.2686 1.1078 -3.5947 C 0 0 0 0 0 0 -0.5018 0.5935 -4.8215 C 0 0 0 0 0 0 -1.3006 0.7500 -6.1273 C 0 0 0 0 0 0 -0.4906 0.4015 -7.2916 N 0 0 0 0 0 0 -0.6059 -0.7443 -8.0728 C 0 0 0 0 0 0 -1.4357 -1.8721 -8.0112 C 0 0 0 0 0 0 -1.2263 -2.8369 -9.0211 C 0 0 0 0 0 0 -0.2279 -2.6173 -10.0046 C 0 0 0 0 0 0 0.5618 -1.5174 -10.0411 N 0 0 0 0 0 0 0.3332 -0.6206 -9.0682 C 0 0 0 0 0 0 1.0169 0.5483 -8.9339 O 0 0 0 0 0 0 0.5203 1.2052 -7.8384 C 0 0 0 0 0 0 0.9115 2.2912 -7.4143 O 0 0 0 0 0 0 -1.3502 5.6640 5.8618 H 0 0 0 0 0 0 0.3321 3.8958 5.3862 H 0 0 0 0 0 0 0.2201 2.5980 3.3008 H 0 0 0 0 0 0 -3.3194 4.8185 2.1417 H 0 0 0 0 0 0 -3.1668 6.1170 4.2251 H 0 0 0 0 0 0 -2.3981 0.9453 1.3207 H 0 0 0 0 0 0 -0.9598 1.0695 2.2813 H 0 0 0 0 0 0 -0.5183 -0.0825 0.1198 H 0 0 0 0 0 0 0.4523 1.3687 0.2770 H 0 0 0 0 0 0 -0.2789 3.4712 -1.0009 H 0 0 0 0 0 0 -1.7295 3.4049 -1.9750 H 0 0 0 0 0 0 -2.0856 4.5593 0.1989 H 0 0 0 0 0 0 -3.1627 3.1963 0.0019 H 0 0 0 0 0 0 0.5122 1.6052 -2.4391 H 0 0 0 0 0 0 -0.1235 0.0050 -2.1577 H 0 0 0 0 0 0 -2.1821 0.5236 -3.4723 H 0 0 0 0 0 0 -1.5799 2.1326 -3.7980 H 0 0 0 0 0 0 0.4370 1.1442 -4.9063 H 0 0 0 0 0 0 -0.2297 -0.4547 -4.6856 H 0 0 0 0 0 0 -2.2048 0.1412 -6.1012 H 0 0 0 0 0 0 -1.6317 1.7841 -6.2442 H 0 0 0 0 0 0 -2.1855 -1.9997 -7.2449 H 0 0 0 0 0 0 -1.8220 -3.7379 -9.0526 H 0 0 0 0 0 0 -0.0604 -3.3487 -10.7816 H 0 0 0 0 0 0 -1.1413 1.5389 -1.1113 N 0 3 0 0 0 0 -2.0821 1.1747 -1.1507 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 50 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03779592 > 47.2911 > 0.000112343 > 1 > ZINC03779592-1549 $$$$ ZINC03779789 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.0257 -2.6010 4.4032 C 0 0 0 0 0 0 2.6282 -1.1958 4.2912 C 0 0 0 0 0 0 1.5728 -0.1416 3.9929 C 0 0 0 0 0 0 1.2513 0.1777 2.6575 C 0 0 0 0 0 0 0.2497 1.1461 2.4455 C 0 0 0 0 0 0 -0.3924 1.7570 3.4566 N 0 0 0 0 0 0 -0.0925 1.4543 4.7235 N 0 0 0 0 0 0 0.8613 0.5366 5.0156 C 0 0 0 0 0 0 1.0767 0.3013 6.4526 C 0 0 0 0 0 0 0.1430 -0.4465 7.2023 C 0 0 0 0 0 0 0.3461 -0.6818 8.5764 C 0 0 0 0 0 0 1.4878 -0.1647 9.2168 C 0 0 0 0 0 0 2.4213 0.5907 8.4825 C 0 0 0 0 0 0 2.2133 0.8232 7.1086 C 0 0 0 0 0 0 -0.1493 1.5399 1.2301 N 0 0 0 0 0 0 0.3426 1.1066 -0.0645 C 0 0 0 0 0 0 -0.4233 1.7855 -1.2158 C 0 0 0 0 0 0 1.3592 1.7402 -2.9521 C 0 0 0 0 0 0 1.7304 1.2195 -4.3539 C 0 0 0 0 0 0 0.7403 1.6432 -5.2797 O 0 0 0 0 0 0 -0.5490 1.1230 -4.9901 C 0 0 0 0 0 0 -0.9942 1.6449 -3.6111 C 0 0 0 0 0 0 1.2971 -2.6534 5.2132 H 0 0 0 0 0 0 1.5232 -2.8940 3.4812 H 0 0 0 0 0 0 2.7999 -3.3405 4.6102 H 0 0 0 0 0 0 3.3809 -1.1816 3.5023 H 0 0 0 0 0 0 3.1614 -0.9487 5.2094 H 0 0 0 0 0 0 1.7556 -0.3110 1.8400 H 0 0 0 0 0 0 -0.7387 -0.8382 6.7158 H 0 0 0 0 0 0 -0.3767 -1.2543 9.1401 H 0 0 0 0 0 0 1.6432 -0.3408 10.2719 H 0 0 0 0 0 0 3.2937 0.9962 8.9749 H 0 0 0 0 0 0 2.9289 1.4104 6.5518 H 0 0 0 0 0 0 -0.8569 2.2607 1.2941 H 0 0 0 0 0 0 0.2415 0.0217 -0.1265 H 0 0 0 0 0 0 1.4077 1.3372 -0.1128 H 0 0 0 0 0 0 -1.4880 1.5816 -1.0823 H 0 0 0 0 0 0 -0.3095 2.8705 -1.1648 H 0 0 0 0 0 0 1.4068 2.8313 -2.9480 H 0 0 0 0 0 0 2.1041 1.3918 -2.2360 H 0 0 0 0 0 0 1.8188 0.1317 -4.3634 H 0 0 0 0 0 0 2.6976 1.6193 -4.6616 H 0 0 0 0 0 0 -0.5350 0.0320 -5.0177 H 0 0 0 0 0 0 -1.2461 1.4519 -5.7620 H 0 0 0 0 0 0 -1.9728 1.2286 -3.3647 H 0 0 0 0 0 0 -1.1168 2.7293 -3.6564 H 0 0 0 0 0 0 -0.0055 1.2955 -2.5560 N 0 3 0 0 0 0 0.0076 0.2858 -2.4972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03779789 > 57.8352 > 8.99456e-05 > 1 > ZINC03779789-1550 $$$$ ZINC03780058 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.6862 5.2363 -0.1949 C 0 0 0 0 0 0 -1.4848 3.8946 0.2270 O 0 0 0 0 0 0 -1.0285 3.0263 -0.7668 C 0 0 1 0 0 0 -1.5484 3.1403 -1.7205 H 0 0 0 0 0 0 0.4776 3.1246 -0.8823 C 0 0 0 0 0 0 1.3155 4.1439 -1.3745 C 0 0 0 0 0 0 2.7118 3.9210 -1.3633 C 0 0 0 0 0 0 3.2470 2.7015 -0.8802 C 0 0 0 0 0 0 2.3923 1.6807 -0.4073 C 0 0 0 0 0 0 1.0092 1.9282 -0.4286 C 0 0 0 0 0 0 -0.0820 1.0182 -0.0195 C 0 0 0 0 0 0 0.0490 -0.1021 0.4738 O 0 0 0 0 0 0 -1.2355 1.6659 -0.2810 N 0 0 0 0 0 0 -2.5739 1.1690 0.0364 C 0 0 0 0 0 0 -2.8242 1.1603 1.5581 C 0 0 0 0 0 0 -4.1920 0.5709 1.9418 C 0 0 0 0 0 0 -5.4895 -0.4922 3.7563 C 0 0 0 0 0 0 -5.4480 -0.8867 5.2423 C 0 0 0 0 0 0 -5.1825 0.2959 6.1631 C 0 0 0 0 0 0 -4.7048 1.4452 5.6437 C 0 0 0 0 0 0 -4.3582 1.6553 4.1778 C 0 0 0 0 0 0 -5.5354 0.1981 7.5942 C 0 0 0 0 0 0 -5.3189 -1.0152 8.2850 C 0 0 0 0 0 0 -5.6393 -1.1209 9.6524 C 0 0 0 0 0 0 -6.1769 -0.0160 10.3388 C 0 0 0 0 0 0 -6.3942 1.1962 9.6574 C 0 0 0 0 0 0 -6.0737 1.3055 8.2902 C 0 0 0 0 0 0 -0.7492 5.7355 -0.4350 H 0 0 0 0 0 0 -2.3469 5.2904 -1.0612 H 0 0 0 0 0 0 -2.1523 5.8007 0.6127 H 0 0 0 0 0 0 0.9160 5.0699 -1.7597 H 0 0 0 0 0 0 3.3798 4.6868 -1.7318 H 0 0 0 0 0 0 4.3169 2.5472 -0.8818 H 0 0 0 0 0 0 2.7837 0.7391 -0.0479 H 0 0 0 0 0 0 -3.3175 1.7874 -0.4685 H 0 0 0 0 0 0 -2.6721 0.1623 -0.3743 H 0 0 0 0 0 0 -2.0387 0.5811 2.0468 H 0 0 0 0 0 0 -2.7289 2.1820 1.9287 H 0 0 0 0 0 0 -4.9999 1.1979 1.5595 H 0 0 0 0 0 0 -4.2934 -0.3976 1.4480 H 0 0 0 0 0 0 -6.4212 0.0323 3.5336 H 0 0 0 0 0 0 -5.4878 -1.3990 3.1487 H 0 0 0 0 0 0 -4.6964 -1.6559 5.4264 H 0 0 0 0 0 0 -6.4121 -1.3250 5.5081 H 0 0 0 0 0 0 -4.5446 2.3021 6.2852 H 0 0 0 0 0 0 -3.3803 2.1361 4.1291 H 0 0 0 0 0 0 -5.0838 2.3500 3.7509 H 0 0 0 0 0 0 -4.9002 -1.8749 7.7834 H 0 0 0 0 0 0 -5.4713 -2.0500 10.1788 H 0 0 0 0 0 0 -6.4229 -0.0986 11.3885 H 0 0 0 0 0 0 -6.8100 2.0421 10.1867 H 0 0 0 0 0 0 -6.2627 2.2436 7.7900 H 0 0 0 0 0 0 -4.3379 0.3782 3.4097 N 0 3 2 0 0 0 -3.5161 -0.1271 3.7148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03780058 > 3_S_2_13_5_4 > 53_S_21_16_17_54 > 58.8226 > 8.84032e-05 > 1 > 3_S_2_13_5_4 > 53_S_21_16_17_54 > 3_S_2_13_5_4 > 53_S_21_16_17_54 > ZINC03780058-1551 $$$$ ZINC03780063 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.9837 6.2641 0.0248 C 0 0 0 0 0 0 -1.4339 4.6730 0.7718 S 0 0 0 0 0 0 -0.6577 3.4623 -0.3544 C 0 0 1 0 0 0 -0.9542 3.6306 -1.3906 H 0 0 0 0 0 0 0.8498 3.4341 -0.2200 C 0 0 0 0 0 0 1.8148 4.4027 -0.5540 C 0 0 0 0 0 0 3.1745 4.0840 -0.3318 C 0 0 0 0 0 0 3.5469 2.8228 0.1967 C 0 0 0 0 0 0 2.5647 1.8535 0.5027 C 0 0 0 0 0 0 1.2213 2.1964 0.2752 C 0 0 0 0 0 0 0.0187 1.3571 0.4712 C 0 0 0 0 0 0 -0.0008 0.2058 0.9068 O 0 0 0 0 0 0 -1.0394 2.1056 0.0925 N 0 0 0 0 0 0 -2.4333 1.6573 0.1105 C 0 0 0 0 0 0 -2.9635 1.4925 1.5505 C 0 0 0 0 0 0 -4.4197 0.9998 1.6037 C 0 0 0 0 0 0 -6.1227 -0.1016 3.0148 C 0 0 0 0 0 0 -6.4086 -0.6237 4.4329 C 0 0 0 0 0 0 -6.2583 0.4494 5.5018 C 0 0 0 0 0 0 -5.6109 1.5943 5.2037 C 0 0 0 0 0 0 -4.9612 1.8985 3.8626 C 0 0 0 0 0 0 -6.8997 0.2603 6.8189 C 0 0 0 0 0 0 -6.9086 -1.0214 7.4133 C 0 0 0 0 0 0 -7.5060 -1.2157 8.6739 C 0 0 0 0 0 0 -8.0971 -0.1316 9.3493 C 0 0 0 0 0 0 -8.0910 1.1483 8.7640 C 0 0 0 0 0 0 -7.4935 1.3461 7.5039 C 0 0 0 0 0 0 -1.5884 7.0612 0.4575 H 0 0 0 0 0 0 0.0605 6.5032 0.2207 H 0 0 0 0 0 0 -1.1515 6.2529 -1.0524 H 0 0 0 0 0 0 1.5410 5.3561 -0.9792 H 0 0 0 0 0 0 3.9408 4.8069 -0.5740 H 0 0 0 0 0 0 4.5917 2.5958 0.3558 H 0 0 0 0 0 0 2.8340 0.8803 0.8892 H 0 0 0 0 0 0 -3.0468 2.3706 -0.4418 H 0 0 0 0 0 0 -2.4962 0.7106 -0.4294 H 0 0 0 0 0 0 -2.3281 0.7876 2.0894 H 0 0 0 0 0 0 -2.8674 2.4483 2.0663 H 0 0 0 0 0 0 -5.0874 1.7306 1.1431 H 0 0 0 0 0 0 -4.4918 0.0932 0.9995 H 0 0 0 0 0 0 -6.9533 0.5172 2.6687 H 0 0 0 0 0 0 -6.0584 -0.9501 2.3312 H 0 0 0 0 0 0 -5.7620 -1.4665 4.6822 H 0 0 0 0 0 0 -7.4332 -1.0002 4.4598 H 0 0 0 0 0 0 -5.5283 2.3771 5.9466 H 0 0 0 0 0 0 -3.9646 2.2974 4.0558 H 0 0 0 0 0 0 -5.5376 2.6864 3.3743 H 0 0 0 0 0 0 -6.4548 -1.8677 6.9195 H 0 0 0 0 0 0 -7.5102 -2.1972 9.1269 H 0 0 0 0 0 0 -8.5558 -0.2821 10.3169 H 0 0 0 0 0 0 -8.5485 1.9783 9.2840 H 0 0 0 0 0 0 -7.5145 2.3361 7.0733 H 0 0 0 0 0 0 -4.8697 0.6944 2.9885 N 0 3 2 0 0 0 -4.1619 0.0970 3.3958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03780063 > 3_S_2_13_5_4 > 53_S_21_16_17_54 > 59.9206 > 8.35156e-05 > 1 > 3_S_2_13_5_4 > 53_S_21_16_17_54 > 3_S_2_13_5_4 > 53_S_21_16_17_54 > ZINC03780063-1552 $$$$ ZINC03780066 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.8920 2.7763 -3.0130 C 0 0 0 0 0 0 0.7054 1.9587 -3.5493 C 0 0 1 0 0 0 -0.0653 2.6126 -3.9610 H 0 0 0 0 0 0 1.1275 0.9671 -4.6064 C 0 0 0 0 0 0 1.7492 1.1880 -5.8478 C 0 0 0 0 0 0 2.0352 0.0573 -6.6478 C 0 0 0 0 0 0 1.7017 -1.2480 -6.2052 C 0 0 0 0 0 0 1.0750 -1.4460 -4.9531 C 0 0 0 0 0 0 0.8025 -0.3065 -4.1777 C 0 0 0 0 0 0 0.1576 -0.2317 -2.8483 C 0 0 0 0 0 0 -0.2492 -1.1824 -2.1803 O 0 0 0 0 0 0 0.1206 1.0778 -2.5140 N 0 0 0 0 0 0 -0.5160 1.6119 -1.3096 C 0 0 0 0 0 0 0.2746 1.2552 -0.0339 C 0 0 0 0 0 0 -0.4510 1.6802 1.2559 C 0 0 0 0 0 0 -0.6920 1.2403 3.6761 C 0 0 0 0 0 0 -0.1280 0.4187 4.8475 C 0 0 0 0 0 0 1.3625 0.6393 5.0643 C 0 0 0 0 0 0 2.0934 1.2242 4.0934 C 0 0 0 0 0 0 1.5481 1.6588 2.7418 C 0 0 0 0 0 0 1.9680 0.2928 6.3663 C 0 0 0 0 0 0 1.5454 -0.8723 7.0446 C 0 0 0 0 0 0 2.1213 -1.2226 8.2812 C 0 0 0 0 0 0 3.1232 -0.4127 8.8478 C 0 0 0 0 0 0 3.5501 0.7488 8.1774 C 0 0 0 0 0 0 2.9769 1.1013 6.9399 C 0 0 0 0 0 0 2.6632 2.1297 -2.5929 H 0 0 0 0 0 0 2.3532 3.3579 -3.8122 H 0 0 0 0 0 0 1.5797 3.4786 -2.2407 H 0 0 0 0 0 0 2.0008 2.1839 -6.1835 H 0 0 0 0 0 0 2.5118 0.1886 -7.6090 H 0 0 0 0 0 0 1.9264 -2.0994 -6.8322 H 0 0 0 0 0 0 0.8113 -2.4344 -4.6037 H 0 0 0 0 0 0 -1.5272 1.2033 -1.2560 H 0 0 0 0 0 0 -0.6276 2.6930 -1.4029 H 0 0 0 0 0 0 0.4406 0.1769 -0.0051 H 0 0 0 0 0 0 1.2610 1.7171 -0.0929 H 0 0 0 0 0 0 -0.5120 2.7684 1.3208 H 0 0 0 0 0 0 -1.4795 1.3178 1.2002 H 0 0 0 0 0 0 -0.7778 2.2909 3.9620 H 0 0 0 0 0 0 -1.7026 0.8929 3.4540 H 0 0 0 0 0 0 -0.6584 0.7085 5.7570 H 0 0 0 0 0 0 -0.3126 -0.6475 4.7077 H 0 0 0 0 0 0 3.1467 1.4160 4.2524 H 0 0 0 0 0 0 2.2381 1.3108 1.9720 H 0 0 0 0 0 0 1.5465 2.7498 2.7087 H 0 0 0 0 0 0 0.7842 -1.5147 6.6276 H 0 0 0 0 0 0 1.7968 -2.1153 8.7974 H 0 0 0 0 0 0 3.5641 -0.6824 9.7976 H 0 0 0 0 0 0 4.3176 1.3704 8.6169 H 0 0 0 0 0 0 3.3149 2.0046 6.4543 H 0 0 0 0 0 0 0.1822 1.1230 2.4816 N 0 3 2 0 0 0 0.2876 0.1290 2.3238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03780066 > 2_S_12_4_1_3 > 52_S_20_15_16_53 > 60.7006 > 0.000127235 > 1 > 2_S_12_4_1_3 > 52_S_20_15_16_53 > 2_S_12_4_1_3 > 52_S_20_15_16_53 > ZINC03780066-1553 $$$$ ZINC03780704 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.2945 6.9608 3.5706 C 0 0 0 0 0 0 0.7568 6.8660 2.4507 C 0 0 0 0 0 0 1.0419 5.4230 1.9935 C 0 0 0 0 0 0 0.3012 4.5229 2.3860 O 0 0 0 0 0 0 2.1010 5.1664 1.1818 N 0 0 0 0 0 0 2.9213 6.2247 0.6963 C 0 0 0 0 0 0 2.4417 7.1064 -0.2993 C 0 0 0 0 0 0 3.2688 8.1356 -0.7879 C 0 0 0 0 0 0 4.5777 8.2844 -0.2913 C 0 0 0 0 0 0 5.0626 7.4025 0.6932 C 0 0 0 0 0 0 4.2389 6.3716 1.1845 C 0 0 0 0 0 0 2.5091 3.7864 0.8065 C 0 0 1 0 0 0 3.4226 3.9536 0.2306 H 0 0 0 0 0 0 2.9841 2.9004 1.9887 C 0 0 0 0 0 0 1.9345 1.9052 2.5276 C 0 0 0 0 0 0 0.5363 2.1059 0.5182 C 0 0 0 0 0 0 1.5615 3.0273 -0.1771 C 0 0 1 0 0 0 0.8978 3.9299 -1.2311 C 0 0 0 0 0 0 2.3793 2.1123 -0.8874 O 0 0 0 0 0 0 0.3928 0.0564 1.8925 C 0 0 0 0 0 0 1.2050 -1.1872 2.2977 C 0 0 0 0 0 0 0.3314 -2.3132 2.7323 C 0 0 0 0 0 0 0.0665 -3.4832 2.0653 C 0 0 0 0 0 0 -0.8220 -4.3415 2.7762 C 0 0 0 0 0 0 -1.2209 -3.8148 3.9758 C 0 0 0 0 0 0 -0.5088 -2.2533 4.2617 S 0 0 0 0 0 0 0.0114 6.3976 4.4531 H 0 0 0 0 0 0 -0.4427 7.9968 3.8763 H 0 0 0 0 0 0 -1.2607 6.5735 3.2448 H 0 0 0 0 0 0 1.6826 7.3238 2.8018 H 0 0 0 0 0 0 0.4175 7.4493 1.5949 H 0 0 0 0 0 0 1.4409 7.0048 -0.6947 H 0 0 0 0 0 0 2.9013 8.8145 -1.5448 H 0 0 0 0 0 0 5.2109 9.0769 -0.6660 H 0 0 0 0 0 0 6.0684 7.5211 1.0717 H 0 0 0 0 0 0 4.6254 5.7049 1.9421 H 0 0 0 0 0 0 3.3725 3.5167 2.8011 H 0 0 0 0 0 0 3.8389 2.3171 1.6415 H 0 0 0 0 0 0 1.2002 2.4021 3.1610 H 0 0 0 0 0 0 2.4473 1.2022 3.1838 H 0 0 0 0 0 0 0.0134 1.5312 -0.2490 H 0 0 0 0 0 0 -0.2462 2.6494 1.0430 H 0 0 0 0 0 0 1.6311 4.5388 -1.7619 H 0 0 0 0 0 0 0.3555 3.3473 -1.9776 H 0 0 0 0 0 0 0.1762 4.6107 -0.7775 H 0 0 0 0 0 0 2.8941 2.5857 -1.5328 H 0 0 0 0 0 0 -0.2881 -0.2447 1.0942 H 0 0 0 0 0 0 -0.2392 0.3929 2.7169 H 0 0 0 0 0 0 1.8251 -1.5165 1.4625 H 0 0 0 0 0 0 1.8922 -0.9590 3.1123 H 0 0 0 0 0 0 0.4728 -3.7608 1.1027 H 0 0 0 0 0 0 -1.1306 -5.3035 2.3901 H 0 0 0 0 0 0 -1.8826 -4.2527 4.7121 H 0 0 0 0 0 0 1.2485 1.1778 1.4269 N 0 3 2 0 0 0 1.9641 0.8018 0.8140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03780704 > 12_S_5_17_14_13 > 17_S_19_12_16_18 > 54_S_16_20_15_55 > 34.7769 > 0.000116224 > 1 > 12_S_5_17_14_13 > 17_S_19_12_16_18 > 54_S_16_20_15_55 > 12_S_5_17_14_13 > 17_S_19_12_16_18 > 54_S_16_20_15_55 > ZINC03780704-1554 $$$$ ZINC03780853 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.1485 -2.0453 -1.2912 C 0 0 0 0 0 0 -4.9932 -2.8156 -0.6396 C 0 0 0 0 0 0 -3.6145 -2.2467 -1.0346 C 0 0 0 0 0 0 -2.3682 -4.3174 -0.4038 C 0 0 0 0 0 0 -2.0527 -4.8061 -1.8349 C 0 0 0 0 0 0 -1.8537 -6.3251 -1.8978 C 0 0 0 0 0 0 -1.1824 -2.0688 -0.4761 C 0 0 2 0 0 0 -1.0528 -1.9261 -1.5513 H 0 0 0 0 0 0 0.0896 -2.7871 0.0333 C 0 0 0 0 0 0 1.3630 -2.0264 -0.3540 C 0 0 0 0 0 0 1.3105 -0.5263 -0.0872 C 0 0 0 0 0 0 0.0658 0.1027 0.1771 C 0 0 0 0 0 0 0.0199 1.4853 0.4509 C 0 0 0 0 0 0 1.1983 2.2486 0.4572 C 0 0 0 0 0 0 2.4305 1.6332 0.1808 C 0 0 0 0 0 0 2.5037 0.2536 -0.1049 C 0 0 0 0 0 0 3.8371 -0.2992 -0.3924 C 0 0 0 0 0 0 5.0587 -0.0304 0.2865 C 0 0 0 0 0 0 5.9593 -0.7717 -0.4109 C 0 0 0 0 0 0 5.3894 -1.4482 -1.4305 O 0 0 0 0 0 0 4.0264 -1.1300 -1.4143 N 0 0 0 0 0 0 7.2830 -0.8476 -0.1376 O 0 0 0 0 0 0 -1.2419 -0.6731 0.1951 C 0 0 0 0 0 0 -7.1112 -2.4726 -1.0056 H 0 0 0 0 0 0 -6.1574 -0.9970 -0.9893 H 0 0 0 0 0 0 -6.0895 -2.0789 -2.3802 H 0 0 0 0 0 0 -5.0855 -3.8600 -0.9398 H 0 0 0 0 0 0 -5.1216 -2.7851 0.4436 H 0 0 0 0 0 0 -3.6658 -1.1728 -0.8681 H 0 0 0 0 0 0 -3.4533 -2.3647 -2.1075 H 0 0 0 0 0 0 -1.6357 -4.7103 0.3013 H 0 0 0 0 0 0 -3.2951 -4.7808 -0.0668 H 0 0 0 0 0 0 -2.8615 -4.5425 -2.5172 H 0 0 0 0 0 0 -1.1551 -4.3251 -2.2250 H 0 0 0 0 0 0 -1.0185 -6.6477 -1.2744 H 0 0 0 0 0 0 -2.7444 -6.8615 -1.5675 H 0 0 0 0 0 0 -1.6402 -6.6476 -2.9182 H 0 0 0 0 0 0 0.2072 -3.7914 -0.3711 H 0 0 0 0 0 0 0.0493 -2.8854 1.1195 H 0 0 0 0 0 0 1.5528 -2.1659 -1.4197 H 0 0 0 0 0 0 2.2124 -2.4651 0.1725 H 0 0 0 0 0 0 -0.9197 1.9761 0.6634 H 0 0 0 0 0 0 1.1597 3.3082 0.6687 H 0 0 0 0 0 0 3.3313 2.2311 0.1758 H 0 0 0 0 0 0 5.2449 0.6018 1.1402 H 0 0 0 0 0 0 7.6683 -1.3914 -0.8078 H 0 0 0 0 0 0 -1.5395 -0.7679 1.2406 H 0 0 0 0 0 0 -1.9814 -0.0335 -0.2849 H 0 0 0 0 0 0 -2.4668 -2.8294 -0.2693 N 0 3 0 0 0 0 -2.6918 -2.6836 0.7056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 9 1 0 0 0 7 49 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03780853 > 7_R_49_23_9_8 > 41.9696 > 6.61537e-05 > 1 > 7_R_49_23_9_8 > 7_R_49_23_9_8 > ZINC03780853-1555 $$$$ ZINC03780989 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -1.7094 2.6281 2.9924 C 0 0 0 0 0 0 -2.1210 3.3878 1.8818 C 0 0 0 0 0 0 -1.2431 3.5873 0.7993 C 0 0 0 0 0 0 0.0536 3.0264 0.8185 C 0 0 0 0 0 0 0.4625 2.2718 1.9419 C 0 0 0 0 0 0 -0.4165 2.0736 3.0237 C 0 0 0 0 0 0 0.9725 3.2097 -0.3855 C 0 0 0 0 0 0 2.2079 4.0519 -0.0672 C 0 0 0 0 0 0 3.3416 3.5004 0.5757 C 0 0 0 0 0 0 4.4740 4.2975 0.8317 C 0 0 0 0 0 0 4.4849 5.6521 0.4519 C 0 0 0 0 0 0 3.3599 6.2113 -0.1807 C 0 0 0 0 0 0 2.2278 5.4153 -0.4383 C 0 0 0 0 0 0 1.2989 1.8471 -1.0532 C 0 0 2 0 0 0 1.8913 1.2900 -0.3266 H 0 0 0 0 0 0 2.1515 1.9149 -2.3605 C 0 0 1 0 0 0 3.2005 1.7486 -2.1045 H 0 0 0 0 0 0 1.6388 0.8241 -3.3412 C 0 0 0 0 0 0 1.5436 -0.5238 -2.5819 C 0 0 0 0 0 0 0.4827 -0.4138 -1.4478 C 0 0 0 0 0 0 -0.6664 1.4540 -2.5054 C 0 0 0 0 0 0 0.1985 1.2013 -3.7698 C 0 0 0 0 0 0 1.9699 3.1765 -2.9841 O 0 0 0 0 0 0 3.1499 3.7260 -3.5530 C 0 0 0 0 0 0 2.8755 5.0908 -4.1502 C 0 0 0 0 0 0 1.8374 5.2506 -5.0914 C 0 0 0 0 0 0 1.5759 6.5182 -5.6491 C 0 0 0 0 0 0 2.3528 7.6322 -5.2691 C 0 0 0 0 0 0 3.3941 7.4723 -4.3317 C 0 0 0 0 0 0 3.6563 6.2044 -3.7755 C 0 0 0 0 0 0 2.0791 8.9413 -5.8408 C 0 0 0 0 0 0 1.8600 9.9815 -6.2947 N 0 0 0 0 0 0 -2.3795 2.4865 3.8294 H 0 0 0 0 0 0 -3.1081 3.8295 1.8700 H 0 0 0 0 0 0 -1.5757 4.1882 -0.0358 H 0 0 0 0 0 0 1.4546 1.8496 1.9983 H 0 0 0 0 0 0 -0.0965 1.5082 3.8882 H 0 0 0 0 0 0 0.4096 3.7949 -1.1136 H 0 0 0 0 0 0 3.3637 2.4692 0.8912 H 0 0 0 0 0 0 5.3354 3.8748 1.3298 H 0 0 0 0 0 0 5.3515 6.2656 0.6560 H 0 0 0 0 0 0 3.3637 7.2543 -0.4652 H 0 0 0 0 0 0 1.3758 5.8664 -0.9270 H 0 0 0 0 0 0 2.2943 0.7408 -4.2096 H 0 0 0 0 0 0 2.5184 -0.7849 -2.1658 H 0 0 0 0 0 0 1.2819 -1.3342 -3.2646 H 0 0 0 0 0 0 0.8794 -0.8080 -0.5100 H 0 0 0 0 0 0 -0.3937 -1.0213 -1.6831 H 0 0 0 0 0 0 -1.6130 0.9157 -2.5819 H 0 0 0 0 0 0 -0.9297 2.5098 -2.4285 H 0 0 0 0 0 0 0.1977 2.0857 -4.4097 H 0 0 0 0 0 0 -0.2334 0.4009 -4.3730 H 0 0 0 0 0 0 3.9243 3.8157 -2.7886 H 0 0 0 0 0 0 3.5347 3.0687 -4.3342 H 0 0 0 0 0 0 1.2393 4.4015 -5.3874 H 0 0 0 0 0 0 0.7790 6.6363 -6.3706 H 0 0 0 0 0 0 3.9941 8.3231 -4.0383 H 0 0 0 0 0 0 4.4553 6.0952 -3.0555 H 0 0 0 0 0 0 0.0771 1.0128 -1.2878 N 0 3 0 0 0 0 -0.5221 1.1100 -0.4746 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 59 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 59 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 32 3 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03780989 > 14_R_59_16_7_15 > 16_R_23_14_18_17 > 89.6375 > 9.23264e-05 > 1 > 14_R_59_16_7_15 > 16_R_23_14_18_17 > 14_R_59_16_7_15 > 16_R_23_14_18_17 > ZINC03780989-1556 $$$$ ZINC03781227 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.9183 8.3627 -8.7418 C 0 0 0 0 0 0 -1.9915 7.4705 -8.2160 C 0 0 0 0 0 0 -3.3216 7.4663 -8.5527 C 0 0 0 0 0 0 -4.0719 6.4700 -7.8605 C 0 0 0 0 0 0 -3.3104 5.7373 -6.9870 C 0 0 0 0 0 0 -1.6333 6.2316 -7.0401 S 0 0 0 0 0 0 -3.7283 4.6163 -6.1405 C 0 0 0 0 0 0 -4.6406 3.8789 -6.5124 O 0 0 0 0 0 0 -3.0387 4.3922 -4.8353 C 0 0 0 0 0 0 -2.8491 3.0698 -4.3768 C 0 0 0 0 0 0 -2.2242 2.8236 -3.1386 C 0 0 0 0 0 0 -1.7829 3.8989 -2.3391 C 0 0 0 0 0 0 -1.9917 5.2219 -2.7801 C 0 0 0 0 0 0 -2.6186 5.4675 -4.0179 C 0 0 0 0 0 0 -1.1237 3.6434 -0.9970 C 0 0 0 0 0 0 -0.5090 2.3613 -0.9412 O 0 0 0 0 0 0 0.2104 2.1050 0.2508 C 0 0 2 0 0 0 -0.3049 2.5439 1.1083 H 0 0 0 0 0 0 1.6559 2.6724 0.1225 C 0 0 0 0 0 0 2.3856 0.6216 -0.9883 C 0 0 0 0 0 0 0.9973 -0.0443 -0.7979 C 0 0 0 0 0 0 0.2872 0.5687 0.4334 C 0 0 0 0 0 0 1.1696 0.2767 1.6692 C 0 0 0 0 0 0 2.5992 0.8392 1.4382 C 0 0 0 0 0 0 -0.3987 8.8666 -7.9266 H 0 0 0 0 0 0 -0.1836 7.7906 -9.3087 H 0 0 0 0 0 0 -1.3287 9.1280 -9.4012 H 0 0 0 0 0 0 -3.7793 8.1320 -9.2709 H 0 0 0 0 0 0 -5.1306 6.3226 -8.0218 H 0 0 0 0 0 0 -3.1912 2.2384 -4.9786 H 0 0 0 0 0 0 -2.0937 1.8043 -2.8053 H 0 0 0 0 0 0 -1.6801 6.0573 -2.1696 H 0 0 0 0 0 0 -2.7840 6.4881 -4.3347 H 0 0 0 0 0 0 -1.8848 3.7250 -0.2194 H 0 0 0 0 0 0 -0.3850 4.4253 -0.8137 H 0 0 0 0 0 0 1.7667 3.2516 -0.7960 H 0 0 0 0 0 0 1.8613 3.3617 0.9431 H 0 0 0 0 0 0 3.1679 -0.1383 -1.0389 H 0 0 0 0 0 0 2.4199 1.1599 -1.9378 H 0 0 0 0 0 0 1.1072 -1.1225 -0.6703 H 0 0 0 0 0 0 0.3909 0.0875 -1.6962 H 0 0 0 0 0 0 -0.7109 0.1448 0.5568 H 0 0 0 0 0 0 0.7265 0.7233 2.5613 H 0 0 0 0 0 0 1.2125 -0.7969 1.8615 H 0 0 0 0 0 0 3.3315 0.0291 1.4416 H 0 0 0 0 0 0 2.8820 1.5090 2.2528 H 0 0 0 0 0 0 2.6553 1.5641 0.1360 N 0 3 0 0 0 0 3.5810 1.9548 0.0143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03781227 > 17_S_16_19_22_18 > 88.3982 > 9.00917e-05 > 1 > 17_S_16_19_22_18 > 17_S_16_19_22_18 > ZINC03781227-1557 $$$$ ZINC03781629 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.4451 2.2896 0.4960 C 0 0 0 0 0 0 0.2854 -0.1958 0.3271 C 0 0 0 0 0 0 -0.8776 -0.2941 1.2962 C 0 0 0 0 0 0 -0.6594 -0.2159 2.6892 C 0 0 0 0 0 0 -1.7485 -0.2943 3.5788 C 0 0 0 0 0 0 -3.0560 -0.4526 3.0813 C 0 0 0 0 0 0 -3.2763 -0.5345 1.6934 C 0 0 0 0 0 0 -2.1900 -0.4549 0.8020 C 0 0 0 0 0 0 1.1768 1.1250 -1.5711 C 0 0 0 0 0 0 0.4476 0.4576 -2.6955 C 0 0 0 0 0 0 0.9156 -0.1486 -3.8354 C 0 0 0 0 0 0 -0.2179 -0.6300 -4.4754 N 0 0 0 0 0 0 -0.2486 -1.1488 -5.3441 H 0 0 0 0 0 0 -1.2945 -0.3340 -3.7361 C 0 0 0 0 0 0 -0.9415 0.3502 -2.6469 N 0 0 0 0 0 0 -2.6620 -0.7031 -4.0685 C 0 0 0 0 0 0 -3.2442 -0.1657 -5.2324 C 0 0 0 0 0 0 -4.5671 -0.4930 -5.5708 C 0 0 0 0 0 0 -5.3133 -1.3467 -4.7394 C 0 0 0 0 0 0 -4.7449 -1.8994 -3.5630 C 0 0 0 0 0 0 -3.3919 -1.5928 -3.2420 C 0 0 0 0 0 0 -2.7439 -2.1027 -2.1342 O 0 0 0 0 0 0 -2.9371 -3.4790 -1.8336 C 0 0 0 0 0 0 -5.4607 -2.7053 -2.7010 O 0 0 0 0 0 0 -6.8136 -3.0125 -3.0088 C 0 0 0 0 0 0 1.4138 2.2814 0.9976 H 0 0 0 0 0 0 0.3641 3.2158 -0.0747 H 0 0 0 0 0 0 -0.3324 2.3246 1.2606 H 0 0 0 0 0 0 0.1927 -1.0197 -0.3838 H 0 0 0 0 0 0 1.2305 -0.3432 0.8522 H 0 0 0 0 0 0 0.3373 -0.1019 3.0921 H 0 0 0 0 0 0 -1.5845 -0.2396 4.6463 H 0 0 0 0 0 0 -3.8910 -0.5180 3.7653 H 0 0 0 0 0 0 -4.2805 -0.6637 1.3127 H 0 0 0 0 0 0 -2.3798 -0.5229 -0.2604 H 0 0 0 0 0 0 1.4099 2.1504 -1.8622 H 0 0 0 0 0 0 2.1274 0.6340 -1.3563 H 0 0 0 0 0 0 1.9132 -0.2831 -4.2343 H 0 0 0 0 0 0 -2.6808 0.5090 -5.8609 H 0 0 0 0 0 0 -5.0185 -0.0775 -6.4610 H 0 0 0 0 0 0 -6.3324 -1.5546 -5.0278 H 0 0 0 0 0 0 -2.0415 -3.8692 -1.3509 H 0 0 0 0 0 0 -3.7643 -3.6141 -1.1364 H 0 0 0 0 0 0 -3.1185 -4.0805 -2.7261 H 0 0 0 0 0 0 -7.2208 -3.6576 -2.2303 H 0 0 0 0 0 0 -7.4300 -2.1132 -3.0446 H 0 0 0 0 0 0 -6.8969 -3.5486 -3.9552 H 0 0 0 0 0 0 0.2883 1.1069 -0.3856 N 0 3 2 0 0 0 -0.6278 1.1505 -0.8279 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 48 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03781629 > 48_R_9_2_1_49 > 20.869 > 0.000132264 > 1 > 48_R_9_2_1_49 > 48_R_9_2_1_49 > ZINC03781629-1558 $$$$ ZINC03781669 3D Structure written by MMmdl. 62 67 0 0 1 0 999 V2000 0.3106 3.6960 -3.0804 C 0 0 0 0 0 0 1.3301 3.0063 -2.3979 C 0 0 0 0 0 0 1.0015 2.0639 -1.4052 C 0 0 0 0 0 0 -0.3510 1.8083 -1.0874 C 0 0 0 0 0 0 -1.3697 2.4766 -1.8016 C 0 0 0 0 0 0 -1.0389 3.4272 -2.7856 C 0 0 0 0 0 0 -0.7059 0.7864 -0.0144 C 0 0 0 0 0 0 -1.1802 1.3090 1.4100 C 0 0 1 0 0 0 -2.5089 0.5332 1.7168 C 0 0 0 0 0 0 -2.3329 -0.9936 1.8739 C 0 0 0 0 0 0 -1.2032 -1.3270 2.8428 C 0 0 0 0 0 0 -1.3146 -2.1995 3.6955 O 0 0 0 0 0 0 0.0920 -0.5354 2.6746 C 0 0 0 0 0 0 -0.1577 1.0026 2.5758 C 0 0 1 0 0 0 1.1693 1.7233 2.2422 C 0 0 0 0 0 0 0.9900 3.2499 2.0934 C 0 0 0 0 0 0 -1.4123 2.8628 1.4369 C 0 0 1 0 0 0 -2.1055 3.1259 0.6386 H 0 0 0 0 0 0 -2.0978 3.3238 2.7435 C 0 0 0 0 0 0 -1.5201 2.6956 3.9957 C 0 0 0 0 0 0 -0.6323 1.5857 3.9344 C 0 0 0 0 0 0 -0.1264 1.0710 5.1562 C 0 0 0 0 0 0 -0.5121 1.6193 6.3939 C 0 0 0 0 0 0 -1.3994 2.7046 6.4353 C 0 0 0 0 0 0 -1.9018 3.2403 5.2392 C 0 0 0 0 0 0 -0.0258 1.1129 7.5608 O 0 0 0 0 0 0 -0.2968 5.0668 0.9768 C 0 0 0 0 0 0 0.8685 5.6940 0.2325 C 0 0 0 0 0 0 1.9821 6.4091 0.9669 C 0 0 0 0 0 0 0.9865 7.1993 0.1560 C 0 0 0 0 0 0 0.5633 4.4085 -3.8544 H 0 0 0 0 0 0 2.3652 3.1880 -2.6553 H 0 0 0 0 0 0 1.8015 1.5211 -0.9209 H 0 0 0 0 0 0 -2.4123 2.2571 -1.6131 H 0 0 0 0 0 0 -1.8200 3.9325 -3.3381 H 0 0 0 0 0 0 -1.4912 0.1855 -0.4763 H 0 0 0 0 0 0 0.1239 0.0870 0.0571 H 0 0 0 0 0 0 -2.9753 0.8669 2.6425 H 0 0 0 0 0 0 -3.2514 0.7303 0.9422 H 0 0 0 0 0 0 -3.2556 -1.4440 2.2425 H 0 0 0 0 0 0 -2.1161 -1.4709 0.9187 H 0 0 0 0 0 0 0.7770 -0.7977 3.4775 H 0 0 0 0 0 0 0.5791 -0.9197 1.7816 H 0 0 0 0 0 0 1.9010 1.5314 3.0297 H 0 0 0 0 0 0 1.6185 1.3116 1.3404 H 0 0 0 0 0 0 1.9238 3.6713 1.7200 H 0 0 0 0 0 0 0.8282 3.7126 3.0685 H 0 0 0 0 0 0 -3.1573 3.0656 2.7120 H 0 0 0 0 0 0 -2.0949 4.4078 2.8497 H 0 0 0 0 0 0 0.5756 0.2532 5.1740 H 0 0 0 0 0 0 -1.6954 3.1229 7.3874 H 0 0 0 0 0 0 -2.5885 4.0736 5.2918 H 0 0 0 0 0 0 0.3936 0.2686 7.4899 H 0 0 0 0 0 0 -1.1959 5.2557 0.3877 H 0 0 0 0 0 0 -0.4291 5.5770 1.9323 H 0 0 0 0 0 0 1.1430 5.1782 -0.6847 H 0 0 0 0 0 0 1.9199 6.4994 2.0503 H 0 0 0 0 0 0 2.9916 6.3241 0.5673 H 0 0 0 0 0 0 1.3362 7.6332 -0.7797 H 0 0 0 0 0 0 0.2650 7.8040 0.7034 H 0 0 0 0 0 0 -0.1292 3.6016 1.1729 N 0 3 1 0 0 0 0.1477 3.2558 0.2588 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 14 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 61 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 61 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 61 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03781669 > 8_S_17_14_7_9 > 14_R_8_21_13_15 > 17_R_61_8_19_18 > 61_R_17_27_16_62 > 71.0279 > 9.79499e-05 > 1 > 8_S_17_14_7_9 > 14_R_8_21_13_15 > 17_R_61_8_19_18 > 61_R_17_27_16_62 > 8_S_17_14_7_9 > 14_R_8_21_13_15 > 17_R_61_8_19_18 > 61_R_17_27_16_62 > ZINC03781669-1559 $$$$ ZINC03781975 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.2144 0.4803 -1.3081 C 0 0 0 0 0 0 -1.4451 -0.3862 -0.2909 C 0 0 0 0 0 0 0.4078 1.3160 -0.0352 C 0 0 0 0 0 0 0.0940 1.8833 1.3716 C 0 0 1 0 0 0 0.5437 1.2480 2.1372 H 0 0 0 0 0 0 0.6712 3.2792 1.5175 C 0 0 0 0 0 0 0.0287 4.3854 0.9169 C 0 0 0 0 0 0 0.5736 5.6775 1.0450 C 0 0 0 0 0 0 1.7620 5.8716 1.7736 C 0 0 0 0 0 0 2.4053 4.7741 2.3760 C 0 0 0 0 0 0 1.8622 3.4808 2.2492 C 0 0 0 0 0 0 -1.2940 1.9002 1.5962 O 0 0 0 0 0 0 0.7575 -0.8768 -1.3153 C 0 0 2 0 0 0 0.1216 -0.8747 -2.2030 H 0 0 0 0 0 0 0.9871 -2.3482 -0.9076 C 0 0 0 0 0 0 1.4774 -3.1960 -2.0907 C 0 0 0 0 0 0 2.5566 -2.5210 -2.9206 C 0 0 0 0 0 0 3.2693 -3.2913 -3.8605 C 0 0 0 0 0 0 4.2748 -2.7078 -4.6696 C 0 0 0 0 0 0 4.5658 -1.3325 -4.5311 C 0 0 0 0 0 0 3.8468 -0.5601 -3.5860 C 0 0 0 0 0 0 2.8442 -1.1439 -2.7847 C 0 0 0 0 0 0 2.1114 -0.2790 -1.7733 C 0 0 0 0 0 0 5.5549 -0.8193 -5.3438 O 0 0 0 0 0 0 5.8879 0.5559 -5.2348 C 0 0 0 0 0 0 5.0051 -3.4092 -5.6060 O 0 0 0 0 0 0 4.7549 -4.7968 -5.7688 C 0 0 0 0 0 0 -2.2437 1.5308 -1.0169 H 0 0 0 0 0 0 -1.7998 0.4169 -2.3142 H 0 0 0 0 0 0 -3.2534 0.1529 -1.3703 H 0 0 0 0 0 0 -1.6282 -1.4322 -0.5369 H 0 0 0 0 0 0 -1.8916 -0.2768 0.6965 H 0 0 0 0 0 0 1.4851 1.4394 -0.1173 H 0 0 0 0 0 0 -0.0137 1.9444 -0.8204 H 0 0 0 0 0 0 -0.8872 4.2539 0.3573 H 0 0 0 0 0 0 0.0794 6.5240 0.5881 H 0 0 0 0 0 0 2.1781 6.8647 1.8746 H 0 0 0 0 0 0 3.3151 4.9297 2.9395 H 0 0 0 0 0 0 2.3704 2.6539 2.7247 H 0 0 0 0 0 0 -1.4631 2.4519 2.3529 H 0 0 0 0 0 0 1.7391 -2.3877 -0.1174 H 0 0 0 0 0 0 0.0941 -2.8186 -0.4970 H 0 0 0 0 0 0 1.8459 -4.1585 -1.7310 H 0 0 0 0 0 0 0.6423 -3.4173 -2.7574 H 0 0 0 0 0 0 3.0288 -4.3395 -3.9514 H 0 0 0 0 0 0 4.0596 0.4904 -3.4639 H 0 0 0 0 0 0 1.9640 0.7040 -2.2244 H 0 0 0 0 0 0 2.7916 -0.1591 -0.9286 H 0 0 0 0 0 0 6.6839 0.7882 -5.9423 H 0 0 0 0 0 0 5.0365 1.1931 -5.4771 H 0 0 0 0 0 0 6.2538 0.7999 -4.2367 H 0 0 0 0 0 0 4.9516 -5.3487 -4.8488 H 0 0 0 0 0 0 3.7300 -4.9822 -6.0926 H 0 0 0 0 0 0 5.4188 -5.1925 -6.5374 H 0 0 0 0 0 0 0.0308 -0.1253 -0.2314 N 0 3 2 0 0 0 0.3336 -0.5637 0.6265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 13 55 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03781975 > 4_R_12_3_6_5 > 13_R_55_23_15_14 > 55_R_13_3_2_56 > 50.4356 > 6.21502e-05 > 1 > 4_R_12_3_6_5 > 13_R_55_23_15_14 > 55_R_13_3_2_56 > 4_R_12_3_6_5 > 13_R_55_23_15_14 > 55_R_13_3_2_56 > ZINC03781975-1560 $$$$ ZINC03782110 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.2142 5.5168 4.5579 C 0 0 0 0 0 0 -3.1916 5.2802 3.0374 C 0 0 1 0 0 0 -3.7611 6.1063 2.6062 H 0 0 0 0 0 0 -1.7654 5.4184 2.4537 C 0 0 0 0 0 0 -2.2591 3.8251 0.6276 C 0 0 0 0 0 0 -3.7094 3.6408 1.1114 C 0 0 0 0 0 0 -3.9423 3.9888 2.6003 C 0 0 1 0 0 0 -4.9912 4.2948 2.6300 H 0 0 0 0 0 0 -3.8885 2.8216 3.5252 N 0 0 0 0 0 0 -5.1405 2.4129 4.0714 C 0 0 0 0 0 0 -5.3368 2.5189 5.4656 C 0 0 0 0 0 0 -6.5742 2.1438 6.0165 C 0 0 0 0 0 0 -7.5803 1.6859 5.1529 C 0 0 0 0 0 0 -7.3100 1.6269 3.7777 C 0 0 0 0 0 0 -6.1239 1.9901 3.2492 N 0 0 0 0 0 0 -2.7474 2.1159 3.7598 C 0 0 0 0 0 0 -1.6523 2.5170 3.3622 O 0 0 0 0 0 0 -2.8399 0.8252 4.5312 C 0 0 0 0 0 0 -1.9808 0.7128 5.7742 C 0 0 0 0 0 0 -1.6258 -0.0866 4.5469 C 0 0 0 0 0 0 -0.3547 5.4038 0.4392 C 0 0 0 0 0 0 -0.3435 5.6491 -1.0816 C 0 0 0 0 0 0 1.0546 5.9554 -1.5757 C 0 0 0 0 0 0 1.4878 7.2934 -1.6970 C 0 0 0 0 0 0 2.7928 7.5750 -2.1450 C 0 0 0 0 0 0 3.6685 6.5228 -2.4732 C 0 0 0 0 0 0 3.2389 5.1874 -2.3556 C 0 0 0 0 0 0 1.9345 4.9027 -1.9081 C 0 0 0 0 0 0 -2.6115 4.7829 5.0944 H 0 0 0 0 0 0 -2.8230 6.5030 4.8116 H 0 0 0 0 0 0 -4.2304 5.4634 4.9515 H 0 0 0 0 0 0 -1.0499 4.7819 2.9712 H 0 0 0 0 0 0 -1.4220 6.4368 2.6445 H 0 0 0 0 0 0 -2.2547 3.6974 -0.4546 H 0 0 0 0 0 0 -1.6106 3.0379 1.0090 H 0 0 0 0 0 0 -4.0510 2.6247 0.9031 H 0 0 0 0 0 0 -4.3522 4.2832 0.5068 H 0 0 0 0 0 0 -4.5511 2.8791 6.1143 H 0 0 0 0 0 0 -6.7484 2.2078 7.0810 H 0 0 0 0 0 0 -8.5461 1.3865 5.5352 H 0 0 0 0 0 0 -8.0632 1.2848 3.0833 H 0 0 0 0 0 0 -3.7973 0.3079 4.5464 H 0 0 0 0 0 0 -1.3293 1.5472 6.0297 H 0 0 0 0 0 0 -2.4066 0.1841 6.6248 H 0 0 0 0 0 0 -1.8131 -1.1585 4.5647 H 0 0 0 0 0 0 -0.7324 0.2111 4.0003 H 0 0 0 0 0 0 0.3017 4.5699 0.6974 H 0 0 0 0 0 0 0.0778 6.2849 0.9173 H 0 0 0 0 0 0 -0.9997 6.4803 -1.3447 H 0 0 0 0 0 0 -0.7072 4.7819 -1.6331 H 0 0 0 0 0 0 0.8295 8.1154 -1.4547 H 0 0 0 0 0 0 3.1249 8.5993 -2.2420 H 0 0 0 0 0 0 4.6692 6.7402 -2.8201 H 0 0 0 0 0 0 3.9126 4.3821 -2.6135 H 0 0 0 0 0 0 1.6219 3.8712 -1.8285 H 0 0 0 0 0 0 -1.7170 5.1640 0.9879 N 0 3 2 0 0 0 -2.3245 5.8523 0.5671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 56 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 56 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03782110 > 2_S_7_4_1_3 > 7_R_9_2_6_8 > 56_S_4_5_21_57 > 36.9863 > 7.83964e-05 > 1 > 2_S_7_4_1_3 > 7_R_9_2_6_8 > 56_S_4_5_21_57 > 2_S_7_4_1_3 > 7_R_9_2_6_8 > 56_S_4_5_21_57 > ZINC03782110-1561 $$$$ ZINC03782111 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.8884 5.5415 1.8573 C 0 0 0 0 0 0 4.3204 4.3204 1.2193 C 0 0 0 0 0 0 4.3048 2.9963 1.5539 C 0 0 0 0 0 0 3.5689 2.3280 0.5332 C 0 0 0 0 0 0 3.1376 3.3094 -0.3221 C 0 0 0 0 0 0 3.6316 4.5185 0.0641 O 0 0 0 0 0 0 2.2776 3.3224 -1.5433 C 0 0 0 0 0 0 3.1889 0.9066 0.3639 C 0 0 0 0 0 0 2.0385 0.5991 0.6700 O 0 0 0 0 0 0 4.0878 0.0043 -0.1388 N 0 0 0 0 0 0 3.7429 -1.3881 -0.1701 C 0 0 0 0 0 0 2.6035 -1.8129 -0.8922 C 0 0 0 0 0 0 2.2850 -3.1795 -0.9537 C 0 0 0 0 0 0 3.1362 -4.0946 -0.3179 C 0 0 0 0 0 0 4.2647 -3.6025 0.3518 C 0 0 0 0 0 0 4.5747 -2.2911 0.4042 N 0 0 0 0 0 0 5.4906 0.2970 -0.5514 C 0 0 0 0 0 0 6.4823 0.4551 0.6193 C 0 0 0 0 0 0 7.9288 0.5181 0.0980 C 0 0 0 0 0 0 7.1664 1.4470 -2.0586 C 0 0 0 0 0 0 5.7006 1.4225 -1.5895 C 0 0 0 0 0 0 9.5070 1.7863 -1.3478 C 0 0 0 0 0 0 10.3936 2.4639 -0.2860 C 0 0 0 0 0 0 11.8009 2.6731 -0.8036 C 0 0 0 0 0 0 12.7690 1.6565 -0.6552 C 0 0 0 0 0 0 14.0740 1.8469 -1.1486 C 0 0 0 0 0 0 14.4165 3.0519 -1.7906 C 0 0 0 0 0 0 13.4544 4.0689 -1.9378 C 0 0 0 0 0 0 12.1485 3.8815 -1.4454 C 0 0 0 0 0 0 4.0894 6.1931 2.2127 H 0 0 0 0 0 0 5.5151 5.2850 2.7114 H 0 0 0 0 0 0 5.4912 6.1083 1.1480 H 0 0 0 0 0 0 4.7401 2.5631 2.4428 H 0 0 0 0 0 0 2.0576 4.3431 -1.8581 H 0 0 0 0 0 0 2.7644 2.8104 -2.3725 H 0 0 0 0 0 0 1.3264 2.8253 -1.3487 H 0 0 0 0 0 0 1.9503 -1.0973 -1.3712 H 0 0 0 0 0 0 1.4041 -3.5183 -1.4798 H 0 0 0 0 0 0 2.9255 -5.1545 -0.3378 H 0 0 0 0 0 0 4.9463 -4.2783 0.8471 H 0 0 0 0 0 0 5.8149 -0.5992 -1.0860 H 0 0 0 0 0 0 6.2727 1.3462 1.2040 H 0 0 0 0 0 0 6.3835 -0.3861 1.3086 H 0 0 0 0 0 0 8.2040 -0.4404 -0.3474 H 0 0 0 0 0 0 8.5961 0.6658 0.9473 H 0 0 0 0 0 0 7.4048 0.5308 -2.6031 H 0 0 0 0 0 0 7.2954 2.2705 -2.7637 H 0 0 0 0 0 0 5.0388 1.2738 -2.4450 H 0 0 0 0 0 0 5.4695 2.4052 -1.1855 H 0 0 0 0 0 0 9.9309 0.8240 -1.6423 H 0 0 0 0 0 0 9.5296 2.4119 -2.2425 H 0 0 0 0 0 0 9.9797 3.4310 0.0044 H 0 0 0 0 0 0 10.4576 1.8699 0.6260 H 0 0 0 0 0 0 12.5278 0.7265 -0.1604 H 0 0 0 0 0 0 14.8179 1.0710 -1.0320 H 0 0 0 0 0 0 15.4200 3.1986 -2.1656 H 0 0 0 0 0 0 13.7236 4.9954 -2.4258 H 0 0 0 0 0 0 11.4264 4.6768 -1.5635 H 0 0 0 0 0 0 8.0977 1.6090 -0.9058 N 0 3 0 0 0 0 7.8298 2.4730 -0.4534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 59 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03782111 > 54.0707 > 7.89115e-05 > 1 > ZINC03782111-1562 $$$$ ZINC03782565 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.5631 1.6471 4.4372 C 0 0 0 0 0 0 3.1253 2.6576 3.5551 C 0 0 0 0 0 0 1.9457 2.4788 2.8041 C 0 0 0 0 0 0 1.2164 1.2836 2.9502 C 0 0 0 0 0 0 1.6417 0.2505 3.8406 C 0 0 0 0 0 0 2.8259 0.4517 4.5782 C 0 0 0 0 0 0 0.7722 -0.8236 3.8162 N 0 0 0 0 0 0 -0.1368 -0.4144 2.9387 C 0 0 0 0 0 0 0.0487 0.7959 2.3716 N 0 0 0 0 0 0 -0.7895 1.4414 1.3817 C 0 0 0 0 0 0 -0.2174 1.2550 -0.0331 C 0 0 0 0 0 0 -1.0643 1.9373 -1.1180 C 0 0 0 0 0 0 -0.4714 1.7362 -2.5272 C 0 0 0 0 0 0 -2.5593 1.9201 -3.8768 C 0 0 0 0 0 0 -3.2698 2.7289 -4.9750 C 0 0 0 0 0 0 -2.4235 2.7869 -6.1642 N 0 0 0 0 0 0 -1.1519 3.4504 -5.8880 C 0 0 0 0 0 0 -0.3845 2.6586 -4.8167 C 0 0 0 0 0 0 -2.6273 1.9734 -7.2796 C 0 0 0 0 0 0 -1.6637 1.9505 -8.1832 N 0 0 0 0 0 0 -1.8498 1.1651 -9.2578 C 0 0 0 0 0 0 -2.9929 0.3728 -9.3936 C 0 0 0 0 0 0 -3.9285 0.4525 -8.3588 C 0 0 0 0 0 0 -3.7281 1.2428 -7.2903 N 0 0 0 0 0 0 4.4677 1.7898 5.0138 H 0 0 0 0 0 0 3.6981 3.5714 3.4634 H 0 0 0 0 0 0 1.6045 3.2521 2.1356 H 0 0 0 0 0 0 3.1570 -0.3213 5.2553 H 0 0 0 0 0 0 -0.9823 -1.0397 2.6876 H 0 0 0 0 0 0 -0.8649 2.5000 1.6359 H 0 0 0 0 0 0 -1.7966 1.0271 1.4527 H 0 0 0 0 0 0 -0.1359 0.1876 -0.2472 H 0 0 0 0 0 0 0.8007 1.6481 -0.0604 H 0 0 0 0 0 0 -2.0770 1.5365 -1.0637 H 0 0 0 0 0 0 -1.1367 3.0023 -0.8911 H 0 0 0 0 0 0 0.5648 2.0803 -2.5077 H 0 0 0 0 0 0 -0.4324 0.6741 -2.7783 H 0 0 0 0 0 0 -2.4693 0.8786 -4.1925 H 0 0 0 0 0 0 -3.1818 1.9237 -2.9820 H 0 0 0 0 0 0 -3.4715 3.7458 -4.6357 H 0 0 0 0 0 0 -4.2503 2.2982 -5.1847 H 0 0 0 0 0 0 -1.3505 4.4679 -5.5485 H 0 0 0 0 0 0 -0.5393 3.5624 -6.7842 H 0 0 0 0 0 0 0.5434 3.1817 -4.5788 H 0 0 0 0 0 0 -0.1011 1.6828 -5.2174 H 0 0 0 0 0 0 -1.0725 1.1614 -10.0077 H 0 0 0 0 0 0 -3.1472 -0.2627 -10.2541 H 0 0 0 0 0 0 -4.8381 -0.1295 -8.3791 H 0 0 0 0 0 0 -1.2063 2.4795 -3.5849 N 0 3 0 0 0 0 -1.3631 3.4158 -3.2406 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03782565 > -77.8132 > 9.52324e-05 > 1 > ZINC03782565-1563 $$$$ ZINC03782826 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -9.9758 4.2326 6.2325 C 0 0 0 0 0 0 -8.7628 3.8103 5.3976 C 0 0 0 0 0 0 -8.1670 4.9857 4.5981 C 0 0 0 0 0 0 -6.9938 4.5707 3.7938 N 0 0 0 0 0 0 -5.7692 4.6941 4.3836 C 0 0 0 0 0 0 -5.5527 5.1066 5.5241 O 0 0 0 0 0 0 -4.6392 4.2691 3.5327 C 0 0 0 0 0 0 -3.2523 4.1708 3.6947 C 0 0 0 0 0 0 -2.3065 4.4065 4.6212 N 0 0 0 0 0 0 -2.3713 4.7835 5.5626 H 0 0 0 0 0 0 -1.1401 4.0103 4.0071 C 0 0 0 0 0 0 -1.4424 3.5252 2.6705 C 0 0 0 0 0 0 -2.7720 3.6643 2.5622 N 0 0 0 0 0 0 -3.6706 3.3734 1.5951 N 0 0 0 0 0 0 -4.8235 3.7639 2.2234 C 0 0 0 0 0 0 -6.1528 3.6809 1.7473 N 0 0 0 0 0 0 -7.2190 4.0790 2.5206 C 0 0 0 0 0 0 -8.3633 4.0052 2.0671 O 0 0 0 0 0 0 -6.3850 3.0430 0.4405 C 0 0 0 0 0 0 -6.9517 1.6325 0.5369 C 0 0 0 0 0 0 -6.3928 0.6923 1.4314 C 0 0 0 0 0 0 -6.9217 -0.6105 1.5132 C 0 0 0 0 0 0 -8.0082 -0.9817 0.6986 C 0 0 0 0 0 0 -8.5653 -0.0499 -0.1975 C 0 0 0 0 0 0 -8.0378 1.2532 -0.2793 C 0 0 0 0 0 0 -0.3959 2.9945 1.7170 C 0 0 0 0 0 0 -0.3285 2.1370 -0.6079 C 0 0 0 0 0 0 -1.3769 0.7838 1.1666 C 0 0 0 0 0 0 -9.7105 5.0052 6.9551 H 0 0 0 0 0 0 -10.7737 4.6243 5.6005 H 0 0 0 0 0 0 -10.3807 3.3859 6.7876 H 0 0 0 0 0 0 -9.0636 3.0108 4.7184 H 0 0 0 0 0 0 -8.0069 3.3875 6.0610 H 0 0 0 0 0 0 -7.9094 5.7959 5.2837 H 0 0 0 0 0 0 -8.9400 5.4251 3.9641 H 0 0 0 0 0 0 -0.2026 4.0955 4.5472 H 0 0 0 0 0 0 -7.0694 3.6678 -0.1370 H 0 0 0 0 0 0 -5.4760 3.0032 -0.1584 H 0 0 0 0 0 0 -5.5608 0.9630 2.0630 H 0 0 0 0 0 0 -6.5014 -1.3270 2.2040 H 0 0 0 0 0 0 -8.4199 -1.9790 0.7637 H 0 0 0 0 0 0 -9.4038 -0.3324 -0.8183 H 0 0 0 0 0 0 -8.4825 1.9614 -0.9642 H 0 0 0 0 0 0 0.3760 2.4417 2.2552 H 0 0 0 0 0 0 0.0844 3.8597 1.2569 H 0 0 0 0 0 0 -0.8820 1.5689 -1.3576 H 0 0 0 0 0 0 0.6607 1.6876 -0.5051 H 0 0 0 0 0 0 -0.2038 3.1492 -0.9964 H 0 0 0 0 0 0 -0.4736 0.2102 1.3810 H 0 0 0 0 0 0 -1.9795 0.8187 2.0758 H 0 0 0 0 0 0 -1.9556 0.2378 0.4196 H 0 0 0 0 0 0 -1.0514 2.1489 0.6852 N 0 3 0 0 0 0 -1.9500 2.5997 0.5229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 52 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 52 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03782826 > 58.9403 > 0.000105579 > 1 > ZINC03782826-1564 $$$$ ZINC03783080 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.9903 1.5011 -3.7290 C 0 0 0 0 0 0 -1.6002 1.6750 -3.5910 C 0 0 0 0 0 0 -0.9185 1.0815 -2.5111 C 0 0 0 0 0 0 -1.6276 0.3113 -1.5640 C 0 0 0 0 0 0 -3.0211 0.1366 -1.7070 C 0 0 0 0 0 0 -3.6999 0.7313 -2.7879 C 0 0 0 0 0 0 -0.8992 -0.3158 -0.3943 C 0 0 0 0 0 0 -0.9162 0.6149 0.8330 C 0 0 0 0 0 0 -0.8677 -1.0538 2.6771 C 0 0 0 0 0 0 -0.0104 -1.6522 3.8046 C 0 0 0 0 0 0 0.3984 -0.5744 4.8267 C 0 0 0 0 0 0 1.1113 0.5790 4.0863 C 0 0 0 0 0 0 0.2264 1.1356 2.9578 C 0 0 0 0 0 0 1.1763 -1.1664 5.9368 N 0 0 0 0 0 0 0.5363 -1.6358 7.0512 C 0 0 0 0 0 0 -0.6937 -1.6102 7.1169 O 0 0 0 0 0 0 1.2708 -2.2614 8.1790 C 0 0 0 0 0 0 0.9048 -3.3160 8.9723 C 0 0 0 0 0 0 1.9353 -3.4858 9.9385 C 0 0 0 0 0 0 2.8486 -2.5040 9.6846 C 0 0 0 0 0 0 2.4497 -1.7440 8.6282 O 0 0 0 0 0 0 2.5314 -1.4235 5.5821 N 0 0 0 0 0 0 2.9718 -2.8334 5.5612 C 0 0 0 0 0 0 4.2823 -3.0017 4.7771 C 0 0 0 0 0 0 5.3659 -2.0467 5.3058 C 0 0 0 0 0 0 4.8610 -0.5938 5.2921 C 0 0 0 0 0 0 3.5440 -0.4652 6.0727 C 0 0 0 0 0 0 -3.5120 1.9541 -4.5607 H 0 0 0 0 0 0 -1.0582 2.2617 -4.3196 H 0 0 0 0 0 0 0.1495 1.2226 -2.4266 H 0 0 0 0 0 0 -3.5833 -0.4552 -0.9988 H 0 0 0 0 0 0 -4.7665 0.5952 -2.9013 H 0 0 0 0 0 0 -1.3731 -1.2743 -0.1812 H 0 0 0 0 0 0 0.1251 -0.5388 -0.6979 H 0 0 0 0 0 0 -0.4730 1.5660 0.5309 H 0 0 0 0 0 0 -1.9435 0.8410 1.1262 H 0 0 0 0 0 0 -1.8177 -0.7010 3.0843 H 0 0 0 0 0 0 -1.1101 -1.8466 1.9692 H 0 0 0 0 0 0 0.8765 -2.1324 3.3878 H 0 0 0 0 0 0 -0.5734 -2.4414 4.3070 H 0 0 0 0 0 0 -0.5147 -0.1338 5.2351 H 0 0 0 0 0 0 2.0616 0.2498 3.6634 H 0 0 0 0 0 0 1.3474 1.3779 4.7913 H 0 0 0 0 0 0 0.7718 1.9272 2.4405 H 0 0 0 0 0 0 -0.6689 1.5981 3.3791 H 0 0 0 0 0 0 -0.0038 -3.8910 8.8652 H 0 0 0 0 0 0 1.9935 -4.2219 10.7280 H 0 0 0 0 0 0 3.7837 -2.2121 10.1423 H 0 0 0 0 0 0 3.1273 -3.1856 6.5812 H 0 0 0 0 0 0 2.1934 -3.4577 5.1213 H 0 0 0 0 0 0 4.1057 -2.8063 3.7191 H 0 0 0 0 0 0 4.6281 -4.0340 4.8474 H 0 0 0 0 0 0 6.2735 -2.1370 4.7075 H 0 0 0 0 0 0 5.6379 -2.3299 6.3240 H 0 0 0 0 0 0 4.7136 -0.2660 4.2628 H 0 0 0 0 0 0 5.6147 0.0670 5.7224 H 0 0 0 0 0 0 3.1649 0.5533 5.9959 H 0 0 0 0 0 0 3.7527 -0.6381 7.1250 H 0 0 0 0 0 0 -0.1629 0.0683 1.9940 N 0 3 0 0 0 0 0.7015 -0.3035 1.6232 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 59 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 59 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 59 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03783080 > 83.0619 > 5.61926e-05 > 1 > ZINC03783080-1565 $$$$ ZINC03783157 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.8176 17.0622 1.0255 C 0 0 0 0 0 0 -2.7774 16.3099 0.2981 O 0 0 0 0 0 0 -2.6834 14.9361 0.3243 C 0 0 0 0 0 0 -3.6510 14.2167 -0.4012 C 0 0 0 0 0 0 -3.6324 12.8094 -0.4306 C 0 0 0 0 0 0 -2.6424 12.0861 0.2670 C 0 0 0 0 0 0 -1.6686 12.8068 0.9961 C 0 0 0 0 0 0 -1.6872 14.2154 1.0261 C 0 0 0 0 0 0 -2.6678 10.6130 0.2010 C 0 0 0 0 0 0 -1.7934 9.7702 0.7865 C 0 0 0 0 0 0 -1.8207 8.2966 0.7223 C 0 0 0 0 0 0 -2.8257 7.5803 0.0295 C 0 0 0 0 0 0 -2.8104 6.1718 -0.0071 C 0 0 0 0 0 0 -1.7869 5.4583 0.6499 C 0 0 0 0 0 0 -0.7788 6.1646 1.3430 C 0 0 0 0 0 0 -0.7985 7.5743 1.3769 C 0 0 0 0 0 0 0.2795 5.3968 2.0173 C 0 0 0 0 0 0 0.2830 4.1020 1.9853 N 0 0 0 0 0 0 -0.7133 3.3966 1.3255 N 0 0 0 0 0 0 -1.7410 3.9559 0.6275 C 0 0 0 0 0 0 -2.5621 3.2844 0.0010 O 0 0 0 0 0 0 -0.5954 1.9402 1.4084 C 0 0 0 0 0 0 0.0002 1.3524 0.1101 C 0 0 0 0 0 0 0.9905 -0.7362 1.0450 C 0 0 0 0 0 0 0.9692 -2.2750 0.9659 C 0 0 0 0 0 0 1.2162 -2.6713 -0.3752 O 0 0 0 0 0 0 0.2224 -2.2130 -1.2804 C 0 0 0 0 0 0 0.2256 -0.6732 -1.2775 C 0 0 0 0 0 0 -1.8581 16.8354 2.0917 H 0 0 0 0 0 0 -0.8072 16.8838 0.6551 H 0 0 0 0 0 0 -2.0287 18.1249 0.9068 H 0 0 0 0 0 0 -4.4168 14.7542 -0.9412 H 0 0 0 0 0 0 -4.3906 12.2897 -0.9978 H 0 0 0 0 0 0 -0.8923 12.2994 1.5459 H 0 0 0 0 0 0 -0.9237 14.7208 1.5967 H 0 0 0 0 0 0 -3.4794 10.2055 -0.3807 H 0 0 0 0 0 0 -0.9840 10.1846 1.3664 H 0 0 0 0 0 0 -3.6254 8.0934 -0.4827 H 0 0 0 0 0 0 -3.5878 5.6416 -0.5398 H 0 0 0 0 0 0 -0.0239 8.1079 1.9094 H 0 0 0 0 0 0 1.0694 5.9288 2.5493 H 0 0 0 0 0 0 -1.5787 1.5097 1.6099 H 0 0 0 0 0 0 0.0219 1.6830 2.2701 H 0 0 0 0 0 0 1.0084 1.7404 -0.0484 H 0 0 0 0 0 0 -0.5920 1.6986 -0.7390 H 0 0 0 0 0 0 1.9963 -0.3759 0.8186 H 0 0 0 0 0 0 0.7720 -0.4338 2.0695 H 0 0 0 0 0 0 0.0153 -2.6775 1.3115 H 0 0 0 0 0 0 1.7431 -2.6970 1.6085 H 0 0 0 0 0 0 -0.7565 -2.6101 -1.0058 H 0 0 0 0 0 0 0.4500 -2.5898 -2.2785 H 0 0 0 0 0 0 -0.5540 -0.3087 -1.9493 H 0 0 0 0 0 0 1.1765 -0.3111 -1.6742 H 0 0 0 0 0 0 0.0158 -0.1353 0.0934 N 0 3 0 0 0 0 -0.9105 -0.4307 0.3746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03783157 > 65.8818 > 8.6738e-05 > 1 > ZINC03783157-1566 $$$$ ZINC03783166 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.0242 8.3218 2.6573 C 0 0 0 0 0 0 3.9141 8.2988 1.0898 C 0 0 0 0 0 0 2.5133 6.2675 1.3904 C 0 0 0 0 0 0 2.6370 5.6628 -0.0260 C 0 0 0 0 0 0 2.4711 4.2091 0.0031 N 0 0 0 0 0 0 1.2245 3.6692 0.1075 C 0 0 0 0 0 0 0.2131 4.3580 0.2477 O 0 0 0 0 0 0 1.1724 2.1674 0.0733 C 0 0 0 0 0 0 -0.0530 1.4731 0.1417 C 0 0 0 0 0 0 -0.0698 0.0646 0.1097 C 0 0 0 0 0 0 1.1352 -0.6710 0.0084 C 0 0 0 0 0 0 2.3583 0.0322 -0.0584 C 0 0 0 0 0 0 2.3805 1.4420 -0.0266 C 0 0 0 0 0 0 3.6455 2.1901 -0.0924 C 0 0 0 0 0 0 3.6525 3.4852 -0.0703 N 0 0 0 0 0 0 1.1678 -2.1454 -0.0255 C 0 0 0 0 0 0 0.1059 -2.9716 0.0620 C 0 0 0 0 0 0 0.1378 -4.4456 0.0249 C 0 0 0 0 0 0 1.3321 -5.1854 -0.1353 C 0 0 0 0 0 0 1.3090 -6.5940 -0.1621 C 0 0 0 0 0 0 0.0865 -7.2955 -0.0281 C 0 0 0 0 0 0 -1.1006 -6.5569 0.1320 C 0 0 0 0 0 0 -1.0772 -5.1497 0.1584 C 0 0 0 0 0 0 -0.0293 -8.6678 -0.0427 O 0 0 0 0 0 0 1.1512 -9.4391 -0.2092 C 0 0 0 0 0 0 2.6208 8.0187 3.5198 H 0 0 0 0 0 0 2.0118 9.4126 2.6230 H 0 0 0 0 0 0 0.9968 7.9937 2.8264 H 0 0 0 0 0 0 4.2591 7.9934 0.1017 H 0 0 0 0 0 0 3.9030 9.3902 1.0966 H 0 0 0 0 0 0 4.6531 7.9687 1.8223 H 0 0 0 0 0 0 1.5617 5.9553 1.8245 H 0 0 0 0 0 0 3.2888 5.8598 2.0421 H 0 0 0 0 0 0 3.6051 5.9000 -0.4694 H 0 0 0 0 0 0 1.8914 6.0965 -0.6963 H 0 0 0 0 0 0 -0.9840 2.0180 0.2169 H 0 0 0 0 0 0 -1.0260 -0.4337 0.1615 H 0 0 0 0 0 0 3.2865 -0.5164 -0.1350 H 0 0 0 0 0 0 4.5868 1.6430 -0.1600 H 0 0 0 0 0 0 2.1510 -2.5756 -0.1328 H 0 0 0 0 0 0 -0.8801 -2.5484 0.1699 H 0 0 0 0 0 0 2.2853 -4.6931 -0.2421 H 0 0 0 0 0 0 2.2457 -7.1146 -0.2873 H 0 0 0 0 0 0 -2.0403 -7.0797 0.2354 H 0 0 0 0 0 0 -2.0074 -4.6151 0.2830 H 0 0 0 0 0 0 0.8928 -10.4980 -0.2021 H 0 0 0 0 0 0 1.6362 -9.2249 -1.1625 H 0 0 0 0 0 0 1.8578 -9.2671 0.6038 H 0 0 0 0 0 0 2.5678 7.7539 1.3989 N 0 3 0 0 0 0 1.9426 8.0659 0.6662 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 49 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03783166 > 52.6482 > 0.000102047 > 1 > ZINC03783166-1567 $$$$ ZINC03783337 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.1570 -5.6045 -5.2893 C 0 0 0 0 0 0 0.8767 -5.6902 -4.3378 C 0 0 0 0 0 0 0.6684 -5.2226 -3.0262 C 0 0 0 0 0 0 -0.5764 -4.6624 -2.6634 C 0 0 0 0 0 0 -1.6141 -4.5869 -3.6185 C 0 0 0 0 0 0 -1.4022 -5.0560 -4.9292 C 0 0 0 0 0 0 -0.7999 -4.1381 -1.2581 C 0 0 0 0 0 0 -1.3223 -2.0886 0.0141 C 0 0 0 0 0 0 -1.3566 -0.5514 -0.0364 C 0 0 0 0 0 0 0.0448 0.0428 -0.2668 C 0 0 0 0 0 0 0.6508 -0.5854 -1.5365 C 0 0 0 0 0 0 0.6466 -2.1242 -1.4692 C 0 0 0 0 0 0 -0.0161 1.5829 -0.3311 C 0 0 0 0 0 0 1.3574 2.2796 -0.2948 C 0 0 0 0 0 0 1.2156 3.7689 -0.1623 C 0 0 0 0 0 0 1.3720 4.8044 -1.1071 C 0 0 0 0 0 0 1.7204 4.7815 -2.4761 C 0 0 0 0 0 0 1.8011 6.0082 -3.1769 C 0 0 0 0 0 0 1.5380 7.2371 -2.5227 C 0 0 0 0 0 0 1.1892 7.2566 -1.1544 C 0 0 0 0 0 0 1.1163 6.0281 -0.4829 C 0 0 0 0 0 0 0.8062 5.7068 0.8291 O 0 0 0 0 0 0 0.8717 4.2966 1.0093 N 0 0 0 0 0 0 0.0024 -5.9701 -6.2948 H 0 0 0 0 0 0 1.8276 -6.1234 -4.6174 H 0 0 0 0 0 0 1.4735 -5.3064 -2.3091 H 0 0 0 0 0 0 -2.5835 -4.1825 -3.3623 H 0 0 0 0 0 0 -2.1963 -5.0053 -5.6620 H 0 0 0 0 0 0 -0.0799 -4.5776 -0.5649 H 0 0 0 0 0 0 -1.7861 -4.4748 -0.9323 H 0 0 0 0 0 0 -0.7540 -2.4203 0.8856 H 0 0 0 0 0 0 -2.3395 -2.4632 0.1429 H 0 0 0 0 0 0 -1.7709 -0.1694 0.8992 H 0 0 0 0 0 0 -2.0378 -0.2184 -0.8219 H 0 0 0 0 0 0 0.6681 -0.2292 0.5880 H 0 0 0 0 0 0 0.1005 -0.2507 -2.4180 H 0 0 0 0 0 0 1.6768 -0.2410 -1.6751 H 0 0 0 0 0 0 1.3212 -2.4643 -0.6810 H 0 0 0 0 0 0 1.0439 -2.5124 -2.4082 H 0 0 0 0 0 0 -0.5695 1.9129 -1.2119 H 0 0 0 0 0 0 -0.5890 1.9405 0.5271 H 0 0 0 0 0 0 1.9433 1.9024 0.5442 H 0 0 0 0 0 0 1.9277 2.0467 -1.1932 H 0 0 0 0 0 0 1.9253 3.8501 -2.9820 H 0 0 0 0 0 0 2.0690 6.0110 -4.2244 H 0 0 0 0 0 0 1.6054 8.1654 -3.0718 H 0 0 0 0 0 0 0.9853 8.1820 -0.6366 H 0 0 0 0 0 0 -0.7231 -2.6554 -1.2228 N 0 3 0 0 0 0 -1.2937 -2.3419 -1.9959 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 23 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03783337 > 54.0124 > 9.00627e-05 > 1 > ZINC03783337-1568 $$$$ ZINC03783340 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.9563 5.8289 -4.8757 C 0 0 0 0 0 0 1.6233 5.8841 -3.3954 C 0 0 0 0 0 0 1.5783 4.6760 -2.6556 C 0 0 0 0 0 0 1.2736 4.7254 -1.2784 C 0 0 0 0 0 0 1.0223 5.9582 -0.6761 C 0 0 0 0 0 0 1.0577 7.1698 -1.3779 C 0 0 0 0 0 0 1.3633 7.1312 -2.7585 C 0 0 0 0 0 0 1.4109 8.4322 -3.5410 C 0 0 0 0 0 0 0.7580 5.6648 0.6526 O 0 0 0 0 0 0 0.8477 4.2602 0.8638 N 0 0 0 0 0 0 1.1609 3.7105 -0.3062 C 0 0 0 0 0 0 1.3177 2.2206 -0.4099 C 0 0 0 0 0 0 -0.0476 1.5076 -0.3878 C 0 0 0 0 0 0 0.0341 -0.0297 -0.2909 C 0 0 0 0 0 0 0.6081 -0.6792 -1.5646 C 0 0 0 0 0 0 0.6246 -2.2160 -1.4630 C 0 0 0 0 0 0 -1.2975 -2.1694 0.0800 C 0 0 0 0 0 0 -1.3522 -0.6344 -0.0034 C 0 0 0 0 0 0 -0.7905 -4.2408 -1.1625 C 0 0 0 0 0 0 -0.6046 -4.7939 -2.5622 C 0 0 0 0 0 0 -1.6724 -4.7514 -3.4858 C 0 0 0 0 0 0 -1.4958 -5.2475 -4.7918 C 0 0 0 0 0 0 -0.2559 -5.7899 -5.1786 C 0 0 0 0 0 0 0.8078 -5.8427 -4.2583 C 0 0 0 0 0 0 0.6349 -5.3481 -2.9515 C 0 0 0 0 0 0 2.8575 6.4055 -5.0859 H 0 0 0 0 0 0 2.1302 4.8061 -5.2101 H 0 0 0 0 0 0 1.1376 6.2391 -5.4674 H 0 0 0 0 0 0 1.7774 3.7294 -3.1347 H 0 0 0 0 0 0 0.8564 8.0984 -0.8648 H 0 0 0 0 0 0 2.4020 8.5864 -3.9683 H 0 0 0 0 0 0 0.6814 8.4199 -4.3511 H 0 0 0 0 0 0 1.1866 9.2889 -2.9046 H 0 0 0 0 0 0 1.9341 1.8697 0.4185 H 0 0 0 0 0 0 1.8627 1.9746 -1.3204 H 0 0 0 0 0 0 -0.6318 1.8112 -1.2580 H 0 0 0 0 0 0 -0.5980 1.8781 0.4797 H 0 0 0 0 0 0 0.6870 -0.2749 0.5498 H 0 0 0 0 0 0 0.0268 -0.3707 -2.4357 H 0 0 0 0 0 0 1.6251 -0.3262 -1.7428 H 0 0 0 0 0 0 1.3274 -2.5305 -0.6889 H 0 0 0 0 0 0 0.9974 -2.6208 -2.4051 H 0 0 0 0 0 0 -0.6984 -2.4749 0.9404 H 0 0 0 0 0 0 -2.3057 -2.5527 0.2490 H 0 0 0 0 0 0 -1.7416 -0.2360 0.9359 H 0 0 0 0 0 0 -2.0614 -0.3269 -0.7745 H 0 0 0 0 0 0 -0.0441 -4.6565 -0.4827 H 0 0 0 0 0 0 -1.7620 -4.5811 -0.7986 H 0 0 0 0 0 0 -2.6380 -4.3522 -3.2083 H 0 0 0 0 0 0 -2.3128 -5.2220 -5.5002 H 0 0 0 0 0 0 -0.1236 -6.1762 -6.1803 H 0 0 0 0 0 0 1.7546 -6.2714 -4.5580 H 0 0 0 0 0 0 1.4628 -5.4067 -2.2583 H 0 0 0 0 0 0 -0.7303 -2.7570 -1.1622 N 0 3 0 0 0 0 -1.3283 -2.4671 -1.9238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03783340 > 50.6045 > 6.5694e-05 > 1 > ZINC03783340-1569 $$$$ ZINC03783342 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.6455 6.4051 5.7868 C 0 0 0 0 0 0 1.6101 5.2923 4.9041 O 0 0 0 0 0 0 1.4647 5.5343 3.5567 C 0 0 0 0 0 0 1.3169 6.8343 2.9903 C 0 0 0 0 0 0 1.1700 7.0006 1.5956 C 0 0 0 0 0 0 1.1755 5.8507 0.7962 C 0 0 0 0 0 0 1.3200 4.5664 1.3202 C 0 0 0 0 0 0 1.4655 4.3981 2.7137 C 0 0 0 0 0 0 1.2860 3.6338 0.2649 C 0 0 0 0 0 0 1.1195 4.2833 -0.8841 N 0 0 0 0 0 0 1.0512 5.6705 -0.5723 O 0 0 0 0 0 0 1.3853 2.1358 0.2663 C 0 0 0 0 0 0 0.0046 1.4832 0.0657 C 0 0 0 0 0 0 0.0185 -0.0590 0.0112 C 0 0 0 0 0 0 0.7181 -0.5983 -1.2533 C 0 0 0 0 0 0 0.6479 -2.1335 -1.3427 C 0 0 0 0 0 0 -1.4444 -2.1492 -0.0441 C 0 0 0 0 0 0 -1.4171 -0.6145 0.0614 C 0 0 0 0 0 0 -0.8943 -4.0815 -1.4787 C 0 0 0 0 0 0 -0.5621 -4.4696 -2.9066 C 0 0 0 0 0 0 -1.5005 -4.2404 -3.9370 C 0 0 0 0 0 0 -1.1862 -4.5824 -5.2663 C 0 0 0 0 0 0 0.0623 -5.1567 -5.5706 C 0 0 0 0 0 0 0.9964 -5.3954 -4.5452 C 0 0 0 0 0 0 0.6857 -5.0552 -3.2147 C 0 0 0 0 0 0 2.4800 7.0696 5.5586 H 0 0 0 0 0 0 0.7131 6.9704 5.7540 H 0 0 0 0 0 0 1.7785 6.0499 6.8086 H 0 0 0 0 0 0 1.3123 7.7208 3.6057 H 0 0 0 0 0 0 1.0564 7.9791 1.1534 H 0 0 0 0 0 0 1.5788 3.4135 3.1414 H 0 0 0 0 0 0 1.8269 1.7961 1.2032 H 0 0 0 0 0 0 2.0730 1.8312 -0.5217 H 0 0 0 0 0 0 -0.4490 1.8797 -0.8449 H 0 0 0 0 0 0 -0.6403 1.8127 0.8826 H 0 0 0 0 0 0 0.5542 -0.4231 0.8906 H 0 0 0 0 0 0 0.2696 -0.1553 -2.1448 H 0 0 0 0 0 0 1.7661 -0.2957 -1.2661 H 0 0 0 0 0 0 1.2305 -2.5816 -0.5354 H 0 0 0 0 0 0 1.1171 -2.4467 -2.2766 H 0 0 0 0 0 0 -0.9692 -2.5924 0.8335 H 0 0 0 0 0 0 -2.4825 -2.4871 -0.0423 H 0 0 0 0 0 0 -1.8999 -0.3077 0.9916 H 0 0 0 0 0 0 -2.0136 -0.1771 -0.7418 H 0 0 0 0 0 0 -0.2616 -4.6267 -0.7754 H 0 0 0 0 0 0 -1.9200 -4.3984 -1.2802 H 0 0 0 0 0 0 -2.4707 -3.8124 -3.7268 H 0 0 0 0 0 0 -1.9040 -4.4129 -6.0576 H 0 0 0 0 0 0 0.3002 -5.4239 -6.5914 H 0 0 0 0 0 0 1.9499 -5.8471 -4.7838 H 0 0 0 0 0 0 1.4152 -5.2548 -2.4420 H 0 0 0 0 0 0 -0.7590 -2.6164 -1.2775 N 0 3 0 0 0 0 -1.2401 -2.1949 -2.0604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 52 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03783342 > 47.9787 > 8.91534e-05 > 1 > ZINC03783342-1570 $$$$ ZINC03783376 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.8127 2.6260 3.8065 C 0 0 0 0 0 0 -1.9129 2.9412 2.7628 C 0 0 1 0 0 0 -2.8140 2.4354 3.1149 H 0 0 0 0 0 0 -2.2104 4.4629 2.6639 C 0 0 1 0 0 0 -3.1439 4.6218 2.1207 H 0 0 0 0 0 0 -2.3773 5.1610 4.0061 C 0 0 0 0 0 0 -1.3048 5.8578 4.6116 C 0 0 0 0 0 0 -1.4807 6.4930 5.8568 C 0 0 0 0 0 0 -2.7297 6.4374 6.5048 C 0 0 0 0 0 0 -3.7998 5.7480 5.9069 C 0 0 0 0 0 0 -3.6263 5.1128 4.6627 C 0 0 0 0 0 0 -2.9178 7.0434 7.7096 O 0 0 0 0 0 0 -1.1856 5.0301 1.8666 O 0 0 0 0 0 0 -0.7689 1.2512 1.1983 C 0 0 1 0 0 0 0.0422 1.1416 1.9170 H 0 0 0 0 0 0 -1.7855 0.0989 1.2957 C 0 0 0 0 0 0 -3.1155 0.7206 0.8320 C 0 0 0 0 0 0 -2.7712 2.1933 0.5304 C 0 0 2 0 0 0 -3.6158 2.8489 0.7464 H 0 0 0 0 0 0 -2.3516 2.3801 -0.9451 C 0 0 0 0 0 0 -1.1706 1.4790 -1.3150 C 0 0 0 0 0 0 -1.0585 0.8056 -2.4793 C 0 0 0 0 0 0 -1.9353 0.8879 -3.6581 C 0 0 0 0 0 0 -2.2802 -0.3021 -4.3334 C 0 0 0 0 0 0 -3.1277 -0.2674 -5.4577 C 0 0 0 0 0 0 -3.6357 0.9611 -5.9195 C 0 0 0 0 0 0 -3.2920 2.1545 -5.2575 C 0 0 0 0 0 0 -2.4455 2.1179 -4.1323 C 0 0 0 0 0 0 -0.1283 1.3223 -0.2093 C 0 0 0 0 0 0 -0.6733 1.5549 3.9510 H 0 0 0 0 0 0 0.1456 3.0691 3.5317 H 0 0 0 0 0 0 -1.0742 3.0115 4.7925 H 0 0 0 0 0 0 -0.3346 5.9044 4.1377 H 0 0 0 0 0 0 -0.6512 7.0185 6.3083 H 0 0 0 0 0 0 -4.7573 5.7111 6.4081 H 0 0 0 0 0 0 -4.4659 4.5938 4.2236 H 0 0 0 0 0 0 -2.1679 7.5127 8.0430 H 0 0 0 0 0 0 -1.2764 5.9772 1.9110 H 0 0 0 0 0 0 -1.4963 -0.7636 0.6922 H 0 0 0 0 0 0 -1.8750 -0.2469 2.3269 H 0 0 0 0 0 0 -3.8585 0.6497 1.6281 H 0 0 0 0 0 0 -3.5312 0.2067 -0.0372 H 0 0 0 0 0 0 -2.0708 3.4185 -1.1288 H 0 0 0 0 0 0 -3.2098 2.1723 -1.5853 H 0 0 0 0 0 0 -0.1914 0.1745 -2.6209 H 0 0 0 0 0 0 -1.8983 -1.2536 -3.9919 H 0 0 0 0 0 0 -3.3862 -1.1838 -5.9694 H 0 0 0 0 0 0 -4.2820 0.9880 -6.7858 H 0 0 0 0 0 0 -3.6725 3.0986 -5.6206 H 0 0 0 0 0 0 -2.1765 3.0464 -3.6518 H 0 0 0 0 0 0 0.4807 0.4346 -0.3914 H 0 0 0 0 0 0 0.5554 2.1714 -0.2620 H 0 0 0 0 0 0 -1.5920 2.4698 1.3804 N 0 3 1 0 0 0 -1.0923 3.2771 1.0132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 16 1 0 0 0 14 53 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 53 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03783376 > 2_S_53_4_1_3 > 4_R_13_2_6_5 > 14_S_53_29_16_15 > 18_R_53_20_17_19 > 61.6281 > 9.5615e-05 > 1 > 2_S_53_4_1_3 > 4_R_13_2_6_5 > 14_S_53_29_16_15 > 18_R_53_20_17_19 > 53_S_2_18_14_54 > 2_S_53_4_1_3 > 4_R_13_2_6_5 > 14_S_53_29_16_15 > 18_R_53_20_17_19 > 53_S_2_18_14_54 > ZINC03783376-1571 $$$$ ZINC03783471 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.3595 -0.4970 -4.0690 C 0 0 0 0 0 0 -2.8064 -0.6615 -3.9684 C 0 0 0 0 0 0 -1.5222 0.1358 -1.9933 C 0 0 0 0 0 0 -2.5545 1.1038 -1.3749 C 0 0 0 0 0 0 -2.4867 1.2287 0.1655 C 0 0 2 0 0 0 -2.5336 0.2355 0.6079 H 0 0 0 0 0 0 -3.7137 1.9727 0.6727 C 0 0 0 0 0 0 -3.7112 3.3823 0.7583 C 0 0 0 0 0 0 -4.8563 4.0702 1.2069 C 0 0 0 0 0 0 -6.0152 3.3541 1.5692 C 0 0 0 0 0 0 -6.0235 1.9469 1.4804 C 0 0 0 0 0 0 -4.8781 1.2589 1.0318 C 0 0 0 0 0 0 -7.1987 4.0637 2.0296 C 0 0 0 0 0 0 -8.1400 4.6271 2.3934 N 0 0 0 0 0 0 -1.2996 1.9292 0.5400 O 0 0 0 0 0 0 -0.1147 1.2399 0.6640 C 0 0 0 0 0 0 -0.0153 -0.0629 1.2049 C 0 0 0 0 0 0 1.2315 -0.7129 1.2611 C 0 0 0 0 0 0 2.3960 -0.0720 0.7935 C 0 0 0 0 0 0 2.3090 1.2457 0.2807 C 0 0 0 0 0 0 1.0559 1.8892 0.2261 C 0 0 0 0 0 0 3.5415 1.9897 -0.2172 C 0 0 0 0 0 0 4.8653 1.3607 0.2386 C 0 0 0 0 0 0 4.8463 -0.1608 0.0653 C 0 0 0 0 0 0 3.7304 -0.7971 0.9050 C 0 0 0 0 0 0 -0.1882 -1.5246 -3.7426 H 0 0 0 0 0 0 -0.4076 -0.4932 -5.1593 H 0 0 0 0 0 0 0.5116 0.0956 -3.7831 H 0 0 0 0 0 0 -3.7280 -0.1715 -3.6539 H 0 0 0 0 0 0 -2.8228 -0.6915 -5.0592 H 0 0 0 0 0 0 -2.8297 -1.6909 -3.6062 H 0 0 0 0 0 0 -0.5226 0.4879 -1.7435 H 0 0 0 0 0 0 -1.6150 -0.8589 -1.5530 H 0 0 0 0 0 0 -3.5579 0.7602 -1.6262 H 0 0 0 0 0 0 -2.4548 2.0981 -1.8128 H 0 0 0 0 0 0 -2.8273 3.9437 0.4898 H 0 0 0 0 0 0 -4.8426 5.1495 1.2771 H 0 0 0 0 0 0 -6.9097 1.3939 1.7611 H 0 0 0 0 0 0 -4.9000 0.1803 0.9748 H 0 0 0 0 0 0 -0.8725 -0.5753 1.6132 H 0 0 0 0 0 0 1.2973 -1.7027 1.6907 H 0 0 0 0 0 0 0.9883 2.8969 -0.1581 H 0 0 0 0 0 0 3.5048 2.0055 -1.3068 H 0 0 0 0 0 0 3.4993 3.0295 0.1108 H 0 0 0 0 0 0 5.6997 1.8030 -0.3069 H 0 0 0 0 0 0 5.0303 1.5926 1.2921 H 0 0 0 0 0 0 4.6901 -0.3967 -0.9879 H 0 0 0 0 0 0 5.8107 -0.5913 0.3384 H 0 0 0 0 0 0 4.0214 -0.7896 1.9566 H 0 0 0 0 0 0 3.6076 -1.8443 0.6257 H 0 0 0 0 0 0 -1.6030 0.0560 -3.4769 N 0 3 0 0 0 0 -1.6669 1.0084 -3.8135 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 51 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 3 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03783471 > 5_R_15_7_4_6 > 48.53 > 7.41051e-05 > 1 > 5_R_15_7_4_6 > 5_R_15_7_4_6 > ZINC03783471-1572 $$$$ ZINC03784106 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.8646 9.5666 1.6673 C 0 0 0 0 0 0 5.6459 7.8828 3.2721 C 0 0 0 0 0 0 3.3807 7.6751 2.3153 C 0 0 0 0 0 0 2.5675 7.5591 1.0075 C 0 0 0 0 0 0 1.2165 6.8369 1.1936 C 0 0 0 0 0 0 0.6239 6.4805 -0.0917 N 0 0 0 0 0 0 -0.3322 5.5339 -0.2464 C 0 0 0 0 0 0 -1.6862 5.9692 -0.3527 C 0 0 0 0 0 0 -2.0470 7.3424 -0.3391 C 0 0 0 0 0 0 -3.3958 7.7344 -0.4467 C 0 0 0 0 0 0 -4.4083 6.7658 -0.5655 C 0 0 0 0 0 0 -4.0750 5.3997 -0.5736 C 0 0 0 0 0 0 -2.7245 5.0076 -0.4665 C 0 0 0 0 0 0 -1.1503 3.2334 -0.3720 C 0 0 0 0 0 0 -0.0457 4.1283 -0.2816 C 0 0 0 0 0 0 1.2599 3.5426 -0.2523 C 0 0 0 0 0 0 1.4080 2.1388 -0.2447 C 0 0 0 0 0 0 0.2951 1.2841 -0.3008 C 0 0 0 0 0 0 -1.0025 1.8313 -0.3787 C 0 0 0 0 0 0 -2.1581 1.0813 -0.4606 O 0 0 0 0 0 0 -2.0407 -0.3381 -0.4921 C 0 0 0 0 0 0 2.4964 4.3305 -0.2696 N 0 3 0 0 0 0 2.8144 4.8659 -1.3235 O 0 0 0 0 0 0 3.1434 4.3933 0.7716 O 0 5 0 0 0 0 4.4385 10.2370 2.4160 H 0 0 0 0 0 0 5.9036 9.8620 1.5093 H 0 0 0 0 0 0 4.3428 9.7352 0.7249 H 0 0 0 0 0 0 5.6554 6.8210 3.5243 H 0 0 0 0 0 0 6.6784 8.1739 3.0698 H 0 0 0 0 0 0 5.3078 8.4356 4.1507 H 0 0 0 0 0 0 2.8683 8.3223 3.0301 H 0 0 0 0 0 0 3.4215 6.6846 2.7735 H 0 0 0 0 0 0 3.1673 7.0216 0.2722 H 0 0 0 0 0 0 2.3841 8.5462 0.5815 H 0 0 0 0 0 0 0.5246 7.4757 1.7465 H 0 0 0 0 0 0 1.3448 5.9358 1.7959 H 0 0 0 0 0 0 0.4619 7.2862 -0.6870 H 0 0 0 0 0 0 -1.3076 8.1241 -0.2448 H 0 0 0 0 0 0 -3.6594 8.7847 -0.4383 H 0 0 0 0 0 0 -5.4425 7.0744 -0.6484 H 0 0 0 0 0 0 -4.8687 4.6701 -0.6617 H 0 0 0 0 0 0 2.4020 1.7104 -0.2149 H 0 0 0 0 0 0 0.4675 0.2166 -0.3006 H 0 0 0 0 0 0 -1.4655 -0.6747 -1.3561 H 0 0 0 0 0 0 -1.5800 -0.7233 0.4189 H 0 0 0 0 0 0 -3.0336 -0.7824 -0.5683 H 0 0 0 0 0 0 4.7770 8.1483 2.0985 N 0 3 0 0 0 0 5.1619 7.5901 1.3461 H 0 0 0 0 0 0 -2.4065 3.7042 -0.4609 N 0 3 0 0 0 0 -3.1472 3.0008 -0.5335 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 49 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 49 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 4 22 1 24 -1 47 1 49 1 M END > ZINC03784106 > 92.3525 > 4.43627e-05 > 1 > ZINC03784106-1573 $$$$ ZINC03784110 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.4180 8.8289 3.2513 C 0 0 0 0 0 0 5.7972 7.1931 1.4642 C 0 0 0 0 0 0 3.4827 7.6985 2.2163 C 0 0 0 0 0 0 2.6948 7.5490 0.8963 C 0 0 0 0 0 0 1.3192 6.8769 1.0863 C 0 0 0 0 0 0 0.7536 6.4555 -0.1915 N 0 0 0 0 0 0 -0.2116 5.5138 -0.3153 C 0 0 0 0 0 0 -1.5565 5.9602 -0.4836 C 0 0 0 0 0 0 -1.8973 7.3360 -0.5657 C 0 0 0 0 0 0 -3.2377 7.7381 -0.7280 C 0 0 0 0 0 0 -4.2620 6.7777 -0.8067 C 0 0 0 0 0 0 -3.9490 5.4094 -0.7204 C 0 0 0 0 0 0 -2.6070 5.0078 -0.5599 C 0 0 0 0 0 0 -1.0596 3.2241 -0.3221 C 0 0 0 0 0 0 0.0561 4.1057 -0.2540 C 0 0 0 0 0 0 1.3505 3.5026 -0.1444 C 0 0 0 0 0 0 1.4750 2.0996 -0.0336 C 0 0 0 0 0 0 0.3493 1.2606 -0.0700 C 0 0 0 0 0 0 -0.9281 1.8204 -0.2348 C 0 0 0 0 0 0 -2.0210 1.0279 -0.3127 N 0 0 0 0 0 0 -2.5043 0.5878 -1.6195 C 0 0 0 0 0 0 -2.3063 0.0654 0.7490 C 0 0 0 0 0 0 2.6005 4.2685 -0.1799 N 0 3 0 0 0 0 2.9517 4.7333 -1.2565 O 0 0 0 0 0 0 3.2268 4.3827 0.8696 O 0 5 0 0 0 0 5.5057 8.0972 4.0568 H 0 0 0 0 0 0 6.4092 9.2493 3.0711 H 0 0 0 0 0 0 4.7828 9.6438 3.6032 H 0 0 0 0 0 0 5.4661 6.8193 0.4951 H 0 0 0 0 0 0 6.7931 7.6145 1.3158 H 0 0 0 0 0 0 5.8953 6.3380 2.1356 H 0 0 0 0 0 0 2.9273 8.3791 2.8649 H 0 0 0 0 0 0 3.5247 6.7433 2.7444 H 0 0 0 0 0 0 3.2767 6.9611 0.1886 H 0 0 0 0 0 0 2.5614 8.5258 0.4283 H 0 0 0 0 0 0 0.6302 7.5661 1.5790 H 0 0 0 0 0 0 1.4070 6.0116 1.7458 H 0 0 0 0 0 0 0.6160 7.2289 -0.8340 H 0 0 0 0 0 0 -1.1488 8.1124 -0.5044 H 0 0 0 0 0 0 -3.4859 8.7903 -0.7923 H 0 0 0 0 0 0 -5.2896 7.0943 -0.9312 H 0 0 0 0 0 0 -4.7505 4.6853 -0.7786 H 0 0 0 0 0 0 2.4592 1.6579 0.0571 H 0 0 0 0 0 0 0.4758 0.1882 -0.0015 H 0 0 0 0 0 0 -2.0175 -0.3445 -1.9138 H 0 0 0 0 0 0 -3.5802 0.4038 -1.5982 H 0 0 0 0 0 0 -2.3047 1.3226 -2.4011 H 0 0 0 0 0 0 -1.9925 0.4395 1.7251 H 0 0 0 0 0 0 -3.3751 -0.1491 0.8061 H 0 0 0 0 0 0 -1.7882 -0.8790 0.5706 H 0 0 0 0 0 0 4.8678 8.2122 2.0184 N 0 3 0 0 0 0 4.8169 8.9606 1.3390 H 0 0 0 0 0 0 -2.3050 3.7056 -0.4658 N 0 3 0 0 0 0 -3.0364 2.9877 -0.4987 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 51 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 53 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 53 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 4 23 1 25 -1 51 1 53 1 M END > ZINC03784110 > 95.5897 > 4.54085e-05 > 1 > ZINC03784110-1574 $$$$ ZINC03784303 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.9789 -4.0881 -2.8680 C 0 0 0 0 0 0 3.7566 -3.8257 -0.7398 C 0 0 0 0 0 0 2.5674 -3.1129 -0.0819 C 0 0 0 0 0 0 2.7240 -1.5800 -0.0788 C 0 0 0 0 0 0 3.1277 -1.0669 -1.4769 C 0 0 0 0 0 0 4.2992 -1.8512 -2.0779 C 0 0 0 0 0 0 1.4718 -0.9765 0.3213 N 0 0 0 0 0 0 1.0354 0.3357 0.3614 C 0 0 0 0 0 0 1.8704 1.3605 0.4536 N 0 0 0 0 0 0 0.9997 2.4326 0.4305 C 0 0 0 0 0 0 1.2586 3.8169 0.5127 C 0 0 0 0 0 0 0.1980 4.7463 0.4665 C 0 0 0 0 0 0 -1.1344 4.3028 0.3358 C 0 0 0 0 0 0 -1.4176 2.9250 0.2494 C 0 0 0 0 0 0 -0.3549 2.0006 0.2962 C 0 0 0 0 0 0 -0.2844 0.6103 0.2323 N 0 0 0 0 0 0 -1.4257 -0.2971 0.0982 C 0 0 0 0 0 0 -1.1850 -1.5126 -0.7519 C 0 0 0 0 0 0 -1.4841 -2.8366 -0.5926 C 0 0 0 0 0 0 -0.9413 -3.5117 -1.7214 C 0 0 0 0 0 0 -0.3482 -2.5546 -2.4956 C 0 0 0 0 0 0 -0.4929 -1.3294 -1.9150 O 0 0 0 0 0 0 0.3725 -2.5939 -3.8038 C 0 0 0 0 0 0 1.5920 -3.3271 -3.7540 O 0 0 0 0 0 0 4.6792 -5.1353 -2.9311 H 0 0 0 0 0 0 5.0755 -3.7135 -3.8882 H 0 0 0 0 0 0 5.9619 -4.0438 -2.3958 H 0 0 0 0 0 0 4.6557 -3.6969 -0.1340 H 0 0 0 0 0 0 3.5526 -4.8970 -0.7803 H 0 0 0 0 0 0 2.4380 -3.4745 0.9399 H 0 0 0 0 0 0 1.6602 -3.3941 -0.6171 H 0 0 0 0 0 0 3.4894 -1.2910 0.6445 H 0 0 0 0 0 0 2.2749 -1.1207 -2.1541 H 0 0 0 0 0 0 3.3930 -0.0094 -1.4211 H 0 0 0 0 0 0 5.2083 -1.6743 -1.4997 H 0 0 0 0 0 0 4.4900 -1.4872 -3.0888 H 0 0 0 0 0 0 0.6783 -1.5978 0.2341 H 0 0 0 0 0 0 2.2775 4.1573 0.6174 H 0 0 0 0 0 0 0.4070 5.8059 0.5345 H 0 0 0 0 0 0 -1.9397 5.0260 0.3035 H 0 0 0 0 0 0 -2.4394 2.5921 0.1499 H 0 0 0 0 0 0 -1.7259 -0.6008 1.1016 H 0 0 0 0 0 0 -2.2654 0.2593 -0.3181 H 0 0 0 0 0 0 -2.0280 -3.2681 0.2365 H 0 0 0 0 0 0 -0.9889 -4.5678 -1.9457 H 0 0 0 0 0 0 -0.2783 -3.0502 -4.5512 H 0 0 0 0 0 0 0.5769 -1.5807 -4.1537 H 0 0 0 0 0 0 1.7268 -3.6320 -4.6443 H 0 0 0 0 0 0 3.9818 -3.2994 -2.1088 N 0 3 0 0 0 0 3.0932 -3.3798 -2.6066 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03784303 > 7.88607 > 0.000105331 > 1 > ZINC03784303-1575 $$$$ ZINC03784303 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.3062 -3.9007 -2.8562 C 0 0 0 0 0 0 3.9357 -3.7123 -0.8089 C 0 0 0 0 0 0 2.6491 -3.0964 -0.2310 C 0 0 0 0 0 0 2.6528 -1.5530 -0.2456 C 0 0 0 0 0 0 3.0968 -1.0264 -1.6291 C 0 0 0 0 0 0 4.3604 -1.7232 -2.1699 C 0 0 0 0 0 0 1.3135 -1.0812 0.0757 N 0 0 0 0 0 0 0.8818 0.1644 0.3195 C 0 0 0 0 0 0 0.7647 2.2613 1.0756 C 0 0 0 0 0 0 0.9924 3.4994 1.6747 C 0 0 0 0 0 0 -0.0413 4.4576 1.5723 C 0 0 0 0 0 0 -1.2454 4.1705 0.8939 C 0 0 0 0 0 0 -1.4680 2.9130 0.2890 C 0 0 0 0 0 0 -0.4449 1.9700 0.3942 C 0 0 0 0 0 0 -0.3268 0.6517 -0.0679 N 0 0 0 0 0 0 -1.4646 0.0771 -0.8240 C 0 0 0 0 0 0 -1.2142 -1.2739 -1.4183 C 0 0 0 0 0 0 -1.7004 -2.5229 -1.1555 C 0 0 0 0 0 0 -1.0501 -3.4065 -2.0614 C 0 0 0 0 0 0 -0.2099 -2.6370 -2.8162 C 0 0 0 0 0 0 -0.2941 -1.3336 -2.4233 O 0 0 0 0 0 0 0.7485 -2.9396 -3.9228 C 0 0 0 0 0 0 1.7645 -3.8395 -3.5053 O 0 0 0 0 0 0 5.1184 -4.9747 -2.9024 H 0 0 0 0 0 0 5.4210 -3.5478 -3.8825 H 0 0 0 0 0 0 6.2530 -3.7448 -2.3361 H 0 0 0 0 0 0 4.7861 -3.4936 -0.1600 H 0 0 0 0 0 0 3.8321 -4.7987 -0.8347 H 0 0 0 0 0 0 2.5003 -3.4563 0.7891 H 0 0 0 0 0 0 1.7981 -3.4735 -0.8004 H 0 0 0 0 0 0 3.3510 -1.1983 0.5148 H 0 0 0 0 0 0 2.2950 -1.1623 -2.3529 H 0 0 0 0 0 0 3.2681 0.0504 -1.5842 H 0 0 0 0 0 0 5.2295 -1.4518 -1.5674 H 0 0 0 0 0 0 4.5587 -1.3698 -3.1836 H 0 0 0 0 0 0 0.5764 -1.6216 -0.3744 H 0 0 0 0 0 0 1.9065 3.7371 2.2033 H 0 0 0 0 0 0 0.0879 5.4354 2.0263 H 0 0 0 0 0 0 -2.0161 4.9329 0.8400 H 0 0 0 0 0 0 -2.3988 2.7078 -0.2233 H 0 0 0 0 0 0 -2.3211 0.0277 -0.1495 H 0 0 0 0 0 0 -1.7241 0.7718 -1.6245 H 0 0 0 0 0 0 -2.4428 -2.7732 -0.4092 H 0 0 0 0 0 0 -1.1946 -4.4741 -2.1543 H 0 0 0 0 0 0 0.2125 -3.3708 -4.7701 H 0 0 0 0 0 0 1.2068 -2.0195 -4.2875 H 0 0 0 0 0 0 1.3703 -4.7050 -3.5622 H 0 0 0 0 0 0 4.1917 -3.1980 -2.1773 N 0 3 0 0 0 0 3.3520 -3.4010 -2.7262 H 0 0 0 0 0 0 1.5627 1.1150 1.0020 N 0 3 0 0 0 0 2.4669 0.9736 1.4267 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 15 1 0 0 0 8 50 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03784303 > 85.4064 > 0.000121647 > 1 > ZINC03784303-1576 $$$$ ZINC03784374 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3295 0.4313 -2.8255 C 0 0 0 0 0 0 1.0375 1.0579 -2.6142 C 0 0 0 0 0 0 -0.4354 1.2224 -0.6501 C 0 0 0 0 0 0 -1.3760 0.4259 0.2754 C 0 0 0 0 0 0 -1.4678 1.0240 1.5907 N 0 0 0 0 0 0 -0.5357 1.1284 2.6093 C 0 0 0 0 0 0 0.7338 0.7808 2.4233 N 0 0 0 0 0 0 1.2684 1.0337 3.6742 C 0 0 0 0 0 0 2.5718 0.8866 4.1900 C 0 0 0 0 0 0 2.8051 1.2521 5.5327 C 0 0 0 0 0 0 1.7417 1.7510 6.3174 C 0 0 0 0 0 0 0.4759 1.9110 5.8702 N 0 0 0 0 0 0 0.2845 1.5428 4.5707 C 0 0 0 0 0 0 -0.8932 1.5862 3.8306 N 0 0 0 0 0 0 -2.1795 2.0859 4.3099 C 0 0 0 0 0 0 -3.3527 1.2116 3.8963 C 0 0 0 0 0 0 -4.3930 1.7466 3.1069 C 0 0 0 0 0 0 -5.4661 0.9281 2.7043 C 0 0 0 0 0 0 -5.5034 -0.4258 3.0899 C 0 0 0 0 0 0 -4.4697 -0.9607 3.8826 C 0 0 0 0 0 0 -3.3969 -0.1432 4.2871 C 0 0 0 0 0 0 -1.6713 1.4256 -3.1187 H 0 0 0 0 0 0 -1.0841 -0.1195 -3.7351 H 0 0 0 0 0 0 -2.1654 -0.0881 -2.3559 H 0 0 0 0 0 0 1.9179 1.0207 -1.9699 H 0 0 0 0 0 0 1.2695 0.4814 -3.5113 H 0 0 0 0 0 0 0.8813 2.0966 -2.9114 H 0 0 0 0 0 0 -0.8443 2.2146 -0.8502 H 0 0 0 0 0 0 0.5131 1.3842 -0.1357 H 0 0 0 0 0 0 -2.3824 0.3593 -0.1391 H 0 0 0 0 0 0 -1.0120 -0.5950 0.4047 H 0 0 0 0 0 0 -2.4144 1.1537 1.9416 H 0 0 0 0 0 0 3.3680 0.5036 3.5696 H 0 0 0 0 0 0 3.7915 1.1534 5.9676 H 0 0 0 0 0 0 1.9155 2.0333 7.3474 H 0 0 0 0 0 0 -2.1591 2.1444 5.3994 H 0 0 0 0 0 0 -2.3068 3.1053 3.9445 H 0 0 0 0 0 0 -4.3817 2.7878 2.8161 H 0 0 0 0 0 0 -6.2704 1.3409 2.1116 H 0 0 0 0 0 0 -6.3332 -1.0511 2.7917 H 0 0 0 0 0 0 -4.5057 -1.9963 4.1903 H 0 0 0 0 0 0 -2.6097 -0.5582 4.9013 H 0 0 0 0 0 0 -0.1547 0.5109 -1.9219 N 0 3 0 0 0 0 0.0866 -0.4355 -1.6569 H 0 0 0 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 43 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03784374 > 3.48013 > 5.6439e-05 > 1 > ZINC03784374-1577 $$$$ ZINC03784374 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.4813 -0.7719 -2.3360 C 0 0 0 0 0 0 -2.0171 1.0536 -2.9001 C 0 0 0 0 0 0 -1.3427 0.7315 -0.5528 C 0 0 0 0 0 0 -0.1598 0.6608 0.4455 C 0 0 0 0 0 0 -0.6373 0.8588 1.8047 N 0 0 0 0 0 0 -0.0017 0.8959 2.9865 C 0 0 0 0 0 0 1.5934 0.8516 4.5639 C 0 0 0 0 0 0 2.7711 0.7785 5.3216 C 0 0 0 0 0 0 2.6344 0.9340 6.7247 C 0 0 0 0 0 0 1.3664 1.1502 7.3018 C 0 0 0 0 0 0 0.2719 1.2113 6.5264 N 0 0 0 0 0 0 0.3377 1.0702 5.1782 C 0 0 0 0 0 0 -0.6283 1.0930 4.1751 N 0 0 0 0 0 0 -2.0312 1.3093 4.5928 C 0 0 0 0 0 0 -3.0055 1.3370 3.4277 C 0 0 0 0 0 0 -3.2817 2.5514 2.7648 C 0 0 0 0 0 0 -4.1556 2.5704 1.6603 C 0 0 0 0 0 0 -4.7556 1.3764 1.2155 C 0 0 0 0 0 0 -4.4832 0.1631 1.8766 C 0 0 0 0 0 0 -3.6097 0.1428 2.9813 C 0 0 0 0 0 0 -1.2690 -1.5118 -2.1804 H 0 0 0 0 0 0 -0.1837 -0.8213 -3.3853 H 0 0 0 0 0 0 0.3851 -1.0721 -1.7465 H 0 0 0 0 0 0 -2.2928 2.0906 -2.7001 H 0 0 0 0 0 0 -1.6916 1.0031 -3.9409 H 0 0 0 0 0 0 -2.9162 0.4421 -2.8009 H 0 0 0 0 0 0 -2.0915 -0.0265 -0.3105 H 0 0 0 0 0 0 -1.8391 1.6959 -0.4214 H 0 0 0 0 0 0 0.3393 -0.3079 0.3931 H 0 0 0 0 0 0 0.5817 1.4279 0.2151 H 0 0 0 0 0 0 -1.6437 0.9963 1.9250 H 0 0 0 0 0 0 3.7461 0.6125 4.8815 H 0 0 0 0 0 0 3.5035 0.8889 7.3736 H 0 0 0 0 0 0 1.2308 1.2727 8.3704 H 0 0 0 0 0 0 -2.3074 0.5162 5.2906 H 0 0 0 0 0 0 -2.0843 2.2508 5.1434 H 0 0 0 0 0 0 -2.8381 3.4755 3.1101 H 0 0 0 0 0 0 -4.3907 3.5074 1.1736 H 0 0 0 0 0 0 -5.4549 1.3973 0.3906 H 0 0 0 0 0 0 -4.9696 -0.7482 1.5557 H 0 0 0 0 0 0 -3.4191 -0.7907 3.4936 H 0 0 0 0 0 0 -0.9451 0.5936 -1.9810 N 0 3 0 0 0 0 -0.1685 1.2227 -2.1386 H 0 0 0 0 0 0 1.3369 0.7476 3.1860 N 0 3 0 0 0 0 2.0094 0.5904 2.4502 H 0 0 0 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 42 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 13 1 0 0 0 6 44 2 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 M CHG 2 42 1 44 1 M END > ZINC03784374 > 78.1227 > 8.97067e-05 > 1 > ZINC03784374-1578 $$$$ ZINC03784708 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.3763 2.1986 -4.9685 C 0 0 0 0 0 0 3.5992 2.4867 -3.6785 C 0 0 0 0 0 0 4.1845 1.7391 -2.4661 C 0 0 0 0 0 0 4.3574 2.0618 -0.0172 C 0 0 0 0 0 0 5.1605 3.3805 0.1023 C 0 0 0 0 0 0 6.1828 3.3039 1.1397 N 0 0 0 0 0 0 7.2846 2.5513 1.0208 C 0 0 0 0 0 0 7.4704 1.8332 0.0405 O 0 0 0 0 0 0 8.3048 2.6869 2.1124 C 0 0 0 0 0 0 7.9184 2.9270 3.4532 C 0 0 0 0 0 0 8.8939 3.0345 4.4654 C 0 0 0 0 0 0 10.2582 2.8944 4.1510 C 0 0 0 0 0 0 10.6492 2.6403 2.8238 C 0 0 0 0 0 0 9.6764 2.5317 1.8098 C 0 0 0 0 0 0 11.1906 2.9990 5.1249 F 0 0 0 0 0 0 2.2012 1.2554 -1.0297 C 0 0 2 0 0 0 1.7255 1.1809 -2.0089 H 0 0 0 0 0 0 1.1705 1.9710 -0.1331 C 0 0 0 0 0 0 -0.1898 1.2542 -0.1614 C 0 0 0 0 0 0 -0.0768 -0.2600 -0.0830 C 0 0 0 0 0 0 -1.2253 -1.0344 0.1804 C 0 0 0 0 0 0 -1.1019 -2.4316 0.2318 C 0 0 0 0 0 0 0.1602 -3.0084 0.0181 C 0 0 0 0 0 0 1.2636 -2.2752 -0.2359 N 0 0 0 0 0 0 1.1450 -0.9388 -0.2855 C 0 0 0 0 0 0 2.4389 -0.1947 -0.5501 C 0 0 0 0 0 0 3.9468 2.7406 -5.8126 H 0 0 0 0 0 0 5.4213 2.5015 -4.8861 H 0 0 0 0 0 0 4.3567 1.1372 -5.2208 H 0 0 0 0 0 0 2.5559 2.2138 -3.8412 H 0 0 0 0 0 0 3.6129 3.5630 -3.4989 H 0 0 0 0 0 0 5.2357 2.0205 -2.3773 H 0 0 0 0 0 0 4.1942 0.6633 -2.6484 H 0 0 0 0 0 0 3.7856 1.9458 0.9038 H 0 0 0 0 0 0 5.0095 1.1878 -0.0696 H 0 0 0 0 0 0 5.6527 3.6393 -0.8373 H 0 0 0 0 0 0 4.4947 4.2120 0.3377 H 0 0 0 0 0 0 6.1398 3.9280 1.9336 H 0 0 0 0 0 0 6.8779 3.0181 3.7267 H 0 0 0 0 0 0 8.6038 3.2180 5.4899 H 0 0 0 0 0 0 11.6977 2.5253 2.5893 H 0 0 0 0 0 0 9.9886 2.3280 0.7947 H 0 0 0 0 0 0 1.0309 3.0112 -0.4315 H 0 0 0 0 0 0 1.5217 1.9897 0.8995 H 0 0 0 0 0 0 -0.7160 1.4953 -1.0867 H 0 0 0 0 0 0 -0.8210 1.6152 0.6528 H 0 0 0 0 0 0 -2.1873 -0.5681 0.3385 H 0 0 0 0 0 0 -1.9599 -3.0573 0.4315 H 0 0 0 0 0 0 0.2887 -4.0804 0.0510 H 0 0 0 0 0 0 3.0015 -0.2270 0.3827 H 0 0 0 0 0 0 3.0168 -0.7592 -1.2828 H 0 0 0 0 0 0 3.4555 2.0555 -1.2030 N 0 3 2 0 0 0 3.1487 3.0116 -1.3118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 52 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03784708 > 16_R_52_26_18_17 > 52_R_16_4_3_53 > 0.991247 > 7.35976e-05 > 1 > 16_R_52_26_18_17 > 52_R_16_4_3_53 > 16_R_52_26_18_17 > 52_R_16_4_3_53 > ZINC03784708-1579 $$$$ ZINC03785658 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.9115 9.1670 -1.0649 C 0 0 0 0 0 0 1.1773 8.2066 -2.5360 C 0 0 0 0 0 0 1.2503 7.5932 -0.1313 C 0 0 0 0 0 0 -0.2489 7.3997 0.0361 C 0 0 0 0 0 0 -0.8015 6.1061 -0.0619 C 0 0 0 0 0 0 -2.1888 5.9074 0.1060 C 0 0 0 0 0 0 -3.0185 7.0225 0.3429 C 0 0 0 0 0 0 -2.4863 8.3274 0.4393 C 0 0 0 0 0 0 -1.0897 8.5101 0.2869 C 0 0 0 0 0 0 -0.5284 9.7564 0.3467 O 0 0 0 0 0 0 -3.4407 9.4962 0.6962 C 0 0 0 0 0 0 -4.1376 9.3770 2.0675 C 0 0 0 0 0 0 -5.0727 10.5699 2.3279 C 0 0 0 0 0 0 -6.1037 10.7264 1.1988 C 0 0 0 0 0 0 -5.4173 10.8448 -0.1714 C 0 0 0 0 0 0 -4.4833 9.6508 -0.4311 C 0 0 0 0 0 0 -2.8078 4.5543 -0.0111 C 0 0 0 0 0 0 -3.8522 4.3902 -0.6385 O 0 0 0 0 0 0 -2.1388 3.4104 0.6176 C 0 0 0 0 0 0 -2.2258 2.0852 0.2727 C 0 0 0 0 0 0 -1.4692 1.2333 1.1316 C 0 0 0 0 0 0 -0.8288 1.9181 2.1319 C 0 0 0 0 0 0 -1.1529 3.6292 2.0484 S 0 0 0 0 0 0 3.6569 8.4001 -1.2824 H 0 0 0 0 0 0 3.0536 9.9880 -1.7695 H 0 0 0 0 0 0 3.1086 9.5593 -0.0658 H 0 0 0 0 0 0 0.1280 7.9141 -2.6025 H 0 0 0 0 0 0 1.3266 9.0263 -3.2403 H 0 0 0 0 0 0 1.7844 7.3621 -2.8660 H 0 0 0 0 0 0 1.6423 7.9101 0.8370 H 0 0 0 0 0 0 1.7448 6.6530 -0.3812 H 0 0 0 0 0 0 -0.1667 5.2530 -0.2604 H 0 0 0 0 0 0 -4.0837 6.8661 0.4518 H 0 0 0 0 0 0 -1.1361 10.3930 0.7087 H 0 0 0 0 0 0 -2.8728 10.4245 0.7163 H 0 0 0 0 0 0 -4.7173 8.4544 2.1200 H 0 0 0 0 0 0 -3.3940 9.3160 2.8631 H 0 0 0 0 0 0 -4.4883 11.4864 2.4202 H 0 0 0 0 0 0 -5.5864 10.4380 3.2814 H 0 0 0 0 0 0 -6.7260 11.6039 1.3812 H 0 0 0 0 0 0 -6.7792 9.8692 1.1977 H 0 0 0 0 0 0 -4.8514 11.7761 -0.2185 H 0 0 0 0 0 0 -6.1711 10.9049 -0.9579 H 0 0 0 0 0 0 -3.9820 9.7819 -1.3908 H 0 0 0 0 0 0 -5.0852 8.7456 -0.5218 H 0 0 0 0 0 0 -2.8067 1.7054 -0.5567 H 0 0 0 0 0 0 -1.4329 0.1612 0.9931 H 0 0 0 0 0 0 -0.2081 1.5183 2.9231 H 0 0 0 0 0 0 1.5376 8.6226 -1.1585 N 0 3 0 0 0 0 0.8970 9.3698 -0.8928 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 49 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03785658 > 38.3473 > 8.24022e-05 > 1 > ZINC03785658-1580 $$$$ ZINC03785663 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -0.3823 1.2717 0.1135 C 0 0 0 0 0 0 -0.9315 1.7598 1.4755 C 0 0 0 0 0 0 -0.7035 3.2875 1.5075 C 0 0 0 0 0 0 -2.4441 1.4438 1.4648 C 0 0 0 0 0 0 -0.2397 1.0771 2.6874 C 0 0 0 0 0 0 0.7939 0.1265 2.4808 C 0 0 0 0 0 0 1.4544 -0.5088 3.5532 C 0 0 0 0 0 0 1.0553 -0.2225 4.8737 C 0 0 0 0 0 0 0.0330 0.7133 5.1163 C 0 0 0 0 0 0 -0.6019 1.3670 4.0335 C 0 0 0 0 0 0 -1.5563 2.2986 4.3308 O 0 0 0 0 0 0 -0.3838 1.0146 6.5477 C 0 0 0 0 0 0 1.0884 2.9883 6.8218 C 0 0 0 0 0 0 -1.0954 2.8791 8.0125 C 0 0 0 0 0 0 -1.5724 4.2500 7.7610 C 0 0 0 0 0 0 -1.9638 5.3846 7.5370 C 0 0 0 0 0 0 2.5238 -1.5094 3.2605 C 0 0 0 0 0 0 2.4142 -2.3034 2.3286 O 0 0 0 0 0 0 3.7154 -1.5399 4.1159 C 0 0 0 0 0 0 4.5334 -2.6070 4.3887 C 0 0 0 0 0 0 5.6334 -2.2664 5.2312 C 0 0 0 0 0 0 5.6509 -0.9392 5.5753 C 0 0 0 0 0 0 4.3179 -0.0727 4.8590 S 0 0 0 0 0 0 -0.5283 0.1991 -0.0249 H 0 0 0 0 0 0 0.6810 1.4874 -0.0008 H 0 0 0 0 0 0 -0.8877 1.7617 -0.7201 H 0 0 0 0 0 0 -1.1365 3.7682 0.6287 H 0 0 0 0 0 0 -1.1403 3.7814 2.3721 H 0 0 0 0 0 0 0.3621 3.5218 1.5049 H 0 0 0 0 0 0 -2.6151 0.3665 1.4311 H 0 0 0 0 0 0 -2.9850 1.8270 2.3265 H 0 0 0 0 0 0 -2.9292 1.8691 0.5847 H 0 0 0 0 0 0 1.1168 -0.1466 1.4870 H 0 0 0 0 0 0 1.5354 -0.7360 5.6958 H 0 0 0 0 0 0 -2.0111 2.5600 3.5360 H 0 0 0 0 0 0 -1.4107 0.6609 6.6561 H 0 0 0 0 0 0 0.2214 0.4559 7.2636 H 0 0 0 0 0 0 1.5979 2.7592 5.8846 H 0 0 0 0 0 0 1.1118 4.0730 6.9354 H 0 0 0 0 0 0 1.6712 2.5529 7.6349 H 0 0 0 0 0 0 -1.9821 2.2579 8.1494 H 0 0 0 0 0 0 -0.5095 2.8420 8.9325 H 0 0 0 0 0 0 -2.3182 6.3782 7.3596 H 0 0 0 0 0 0 4.3801 -3.6083 4.0095 H 0 0 0 0 0 0 6.3695 -2.9967 5.5393 H 0 0 0 0 0 0 6.3796 -0.4196 6.1835 H 0 0 0 0 0 0 -0.3058 2.4694 6.8234 N 0 3 2 0 0 0 -0.7835 2.8571 6.0111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 47 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 47 1 0 0 0 15 16 3 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03785663 > 47_R_12_14_13_48 > 31.1463 > 7.77207e-05 > 1 > 47_R_12_14_13_48 > 47_R_12_14_13_48 > ZINC03785663-1581 $$$$ ZINC03786297 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.0526 -2.5022 -3.6678 C 0 0 0 0 0 0 3.1065 -2.0419 -2.5514 C 0 0 0 0 0 0 2.9135 -0.5116 -2.5404 C 0 0 0 0 0 0 0.8081 -0.6070 -1.2354 C 0 0 0 0 0 0 0.0332 -0.0715 -0.0171 C 0 0 1 0 0 0 0.5523 -0.3546 0.9012 H 0 0 0 0 0 0 -0.0136 1.3396 -0.1297 O 0 0 0 0 0 0 1.2679 1.9349 -0.0438 C 0 0 1 0 0 0 1.7631 1.5867 0.8653 H 0 0 0 0 0 0 2.0826 1.4963 -1.2866 C 0 0 1 0 0 0 1.5477 1.8338 -2.1777 H 0 0 0 0 0 0 3.4494 2.2222 -1.2515 C 0 0 0 0 0 0 3.2886 3.7525 -1.3084 C 0 0 0 0 0 0 2.1469 4.2981 -0.4647 C 0 0 0 0 0 0 1.1724 3.4431 0.1051 C 0 0 0 0 0 0 0.1224 3.9931 0.8704 C 0 0 0 0 0 0 0.0279 5.3829 1.0563 C 0 0 0 0 0 0 0.9905 6.2353 0.4837 C 0 0 0 0 0 0 2.0462 5.6926 -0.2736 C 0 0 0 0 0 0 -0.9995 5.8867 1.7951 O 0 0 0 0 0 0 -1.4081 -0.6028 0.0662 C 0 0 0 0 0 0 -2.1214 -0.1153 1.3144 C 0 0 0 0 0 0 -2.1747 -0.9290 2.4670 C 0 0 0 0 0 0 -2.8205 -0.4655 3.6297 C 0 0 0 0 0 0 -3.4141 0.8111 3.6462 C 0 0 0 0 0 0 -3.3669 1.6236 2.4977 C 0 0 0 0 0 0 -2.7260 1.1605 1.3330 C 0 0 0 0 0 0 4.1637 -3.5876 -3.6612 H 0 0 0 0 0 0 3.6770 -2.2202 -4.6526 H 0 0 0 0 0 0 5.0493 -2.0733 -3.5551 H 0 0 0 0 0 0 3.5056 -2.3805 -1.5941 H 0 0 0 0 0 0 2.1545 -2.5534 -2.6962 H 0 0 0 0 0 0 2.4129 -0.1916 -3.4567 H 0 0 0 0 0 0 3.9118 -0.0797 -2.5681 H 0 0 0 0 0 0 0.8729 -1.6903 -1.1363 H 0 0 0 0 0 0 0.2424 -0.4049 -2.1475 H 0 0 0 0 0 0 3.9762 1.9573 -0.3331 H 0 0 0 0 0 0 4.1068 1.9481 -2.0743 H 0 0 0 0 0 0 4.2216 4.2363 -1.0128 H 0 0 0 0 0 0 3.1018 4.0595 -2.3391 H 0 0 0 0 0 0 -0.6198 3.3505 1.3233 H 0 0 0 0 0 0 0.9298 7.3059 0.6184 H 0 0 0 0 0 0 2.7777 6.3585 -0.7101 H 0 0 0 0 0 0 -0.9970 6.8287 1.8807 H 0 0 0 0 0 0 -1.9792 -0.2932 -0.8104 H 0 0 0 0 0 0 -1.4103 -1.6936 0.0618 H 0 0 0 0 0 0 -1.7286 -1.9131 2.4726 H 0 0 0 0 0 0 -2.8654 -1.0894 4.5113 H 0 0 0 0 0 0 -3.9107 1.1658 4.5385 H 0 0 0 0 0 0 -3.8254 2.6027 2.5108 H 0 0 0 0 0 0 -2.6976 1.7965 0.4593 H 0 0 0 0 0 0 2.1697 -0.0009 -1.3491 N 0 3 2 0 0 0 2.6917 -0.2934 -0.5337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 52 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 52 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03786297 > 5_S_7_4_21_6 > 8_R_7_10_15_9 > 10_R_52_8_12_11 > 52_R_10_4_3_53 > 56.6068 > 7.03056e-05 > 1 > 5_S_7_4_21_6 > 8_R_7_10_15_9 > 10_R_52_8_12_11 > 52_R_10_4_3_53 > 5_S_7_4_21_6 > 8_R_7_10_15_9 > 10_R_52_8_12_11 > 52_R_10_4_3_53 > ZINC03786297-1582 $$$$ ZINC03786923 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.9632 -1.0008 4.2156 C 0 0 0 0 0 0 5.8606 -1.7593 1.8563 C 0 0 0 0 0 0 4.3542 -2.0746 1.7982 C 0 0 0 0 0 0 3.7863 -2.0734 0.3663 C 0 0 0 0 0 0 2.3535 -2.5220 0.3533 C 0 0 0 0 0 0 1.1569 -1.8257 0.0887 C 0 0 0 0 0 0 0.9117 -0.4828 -0.2653 C 0 0 0 0 0 0 -0.4297 -0.0535 -0.4708 C 0 0 0 0 0 0 -1.5097 -0.9672 -0.3187 C 0 0 0 0 0 0 -1.2490 -2.3173 0.0348 C 0 0 0 0 0 0 0.0823 -2.7029 0.2273 C 0 0 0 0 0 0 0.6513 -3.9173 0.5775 O 0 0 0 0 0 0 2.0659 -3.7847 0.6514 N 0 0 0 0 0 0 -2.7794 -0.4707 -0.5303 O 0 0 0 0 0 0 -3.8820 -1.3601 -0.4323 C 0 0 0 0 0 0 -0.7620 1.2394 -0.8147 O 0 0 0 0 0 0 0.2772 2.1545 -1.1247 C 0 0 0 0 0 0 7.9373 -2.0589 3.1598 C 0 0 0 0 0 0 8.5520 -2.7672 4.3823 C 0 0 0 0 0 0 10.0568 -2.8728 4.2508 C 0 0 0 0 0 0 10.6391 -4.0181 3.6659 C 0 0 0 0 0 0 12.0380 -4.1086 3.5322 C 0 0 0 0 0 0 12.8592 -3.0574 3.9819 C 0 0 0 0 0 0 12.2819 -1.9152 4.5683 C 0 0 0 0 0 0 10.8834 -1.8218 4.7035 C 0 0 0 0 0 0 4.8781 -1.0285 4.3153 H 0 0 0 0 0 0 6.3621 -1.2063 5.2088 H 0 0 0 0 0 0 6.2489 0.0177 3.9468 H 0 0 0 0 0 0 6.3604 -2.4118 1.1375 H 0 0 0 0 0 0 6.0519 -0.7368 1.5240 H 0 0 0 0 0 0 3.7778 -1.3660 2.3938 H 0 0 0 0 0 0 4.1791 -3.0594 2.2359 H 0 0 0 0 0 0 4.3706 -2.7369 -0.2728 H 0 0 0 0 0 0 3.8698 -1.0788 -0.0724 H 0 0 0 0 0 0 1.7447 0.1926 -0.3736 H 0 0 0 0 0 0 -2.0290 -3.0510 0.1619 H 0 0 0 0 0 0 -3.9719 -1.7755 0.5723 H 0 0 0 0 0 0 -4.8019 -0.8157 -0.6460 H 0 0 0 0 0 0 -3.8056 -2.1729 -1.1558 H 0 0 0 0 0 0 0.9004 1.7901 -1.9425 H 0 0 0 0 0 0 -0.1623 3.1000 -1.4425 H 0 0 0 0 0 0 0.9010 2.3584 -0.2538 H 0 0 0 0 0 0 8.2480 -2.6178 2.2748 H 0 0 0 0 0 0 8.3602 -1.0584 3.0469 H 0 0 0 0 0 0 8.3359 -2.2367 5.3099 H 0 0 0 0 0 0 8.1391 -3.7709 4.4974 H 0 0 0 0 0 0 10.0271 -4.8389 3.3198 H 0 0 0 0 0 0 12.4859 -4.9871 3.0888 H 0 0 0 0 0 0 13.9334 -3.1300 3.8826 H 0 0 0 0 0 0 12.9169 -1.1133 4.9186 H 0 0 0 0 0 0 10.4604 -0.9393 5.1619 H 0 0 0 0 0 0 6.4502 -1.9813 3.2080 N 0 3 1 0 0 0 6.1349 -2.8969 3.5025 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03786923 > 52_S_18_2_1_53 > 48.6605 > 0.000102417 > 1 > 52_S_18_2_1_53 > 52_S_18_2_1_53 > ZINC03786923-1583 $$$$ ZINC03787351 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 6.5104 13.5191 -2.7757 C 0 0 0 0 0 0 5.1134 13.1791 -3.2407 C 0 0 0 0 0 0 4.1714 14.0230 -3.3769 N 0 0 0 0 0 0 3.0866 13.3212 -3.8825 C 0 0 0 0 0 0 1.8379 13.8459 -4.2546 C 0 0 0 0 0 0 0.8855 12.9706 -4.8225 C 0 0 0 0 0 0 1.1935 11.6037 -5.0254 C 0 0 0 0 0 0 2.4529 11.0885 -4.6456 C 0 0 0 0 0 0 3.3728 11.9715 -4.0483 C 0 0 0 0 0 0 4.7700 11.7235 -3.5607 C 0 0 2 0 0 0 5.3965 11.3587 -4.3754 H 0 0 0 0 0 0 4.8581 10.8332 -2.2952 C 0 0 0 0 0 0 4.3150 9.4004 -2.4500 C 0 0 0 0 0 0 4.5305 8.5539 -1.1801 C 0 0 0 0 0 0 4.6351 6.2250 -0.3622 C 0 0 0 0 0 0 4.1516 4.7880 -0.6098 C 0 0 0 0 0 0 2.6942 4.6894 -0.6270 N 0 0 0 0 0 0 2.0072 5.6707 -1.4607 C 0 0 0 0 0 0 2.5085 7.1019 -1.2062 C 0 0 0 0 0 0 2.0609 3.4859 -0.2556 C 0 0 0 0 0 0 0.7769 3.3680 0.3782 C 0 0 0 0 0 0 -0.2551 4.2264 0.8288 C 0 0 0 0 0 0 -1.4233 3.7021 1.4231 C 0 0 0 0 0 0 -1.5809 2.3106 1.5830 C 0 0 0 0 0 0 -0.5647 1.4356 1.1541 C 0 0 0 0 0 0 0.5956 1.9688 0.5655 C 0 0 0 0 0 0 1.7593 1.4127 0.0617 N 0 0 0 0 0 0 1.9784 0.4261 0.0409 H 0 0 0 0 0 0 2.6453 2.3254 -0.4157 N 0 0 0 0 0 0 6.7668 14.5371 -3.0710 H 0 0 0 0 0 0 6.5727 13.4502 -1.6901 H 0 0 0 0 0 0 7.2398 12.8407 -3.2174 H 0 0 0 0 0 0 1.6209 14.8969 -4.1266 H 0 0 0 0 0 0 -0.0773 13.3568 -5.1251 H 0 0 0 0 0 0 0.4613 10.9575 -5.4885 H 0 0 0 0 0 0 2.6980 10.0541 -4.8290 H 0 0 0 0 0 0 4.3223 11.3244 -1.4798 H 0 0 0 0 0 0 5.9021 10.7867 -1.9816 H 0 0 0 0 0 0 4.7922 8.9244 -3.3080 H 0 0 0 0 0 0 3.2515 9.4606 -2.6716 H 0 0 0 0 0 0 4.0884 9.0451 -0.3105 H 0 0 0 0 0 0 5.6042 8.5074 -0.9874 H 0 0 0 0 0 0 4.4089 6.5172 0.6654 H 0 0 0 0 0 0 5.7210 6.2569 -0.4667 H 0 0 0 0 0 0 4.5532 4.1328 0.1666 H 0 0 0 0 0 0 4.5380 4.4061 -1.5565 H 0 0 0 0 0 0 2.1592 5.3960 -2.5061 H 0 0 0 0 0 0 0.9299 5.6222 -1.2968 H 0 0 0 0 0 0 2.1910 7.4298 -0.2142 H 0 0 0 0 0 0 2.0315 7.7711 -1.9221 H 0 0 0 0 0 0 -0.1454 5.2932 0.7242 H 0 0 0 0 0 0 -2.2053 4.3679 1.7630 H 0 0 0 0 0 0 -2.4791 1.9171 2.0401 H 0 0 0 0 0 0 -0.6792 0.3691 1.2828 H 0 0 0 0 0 0 3.9909 7.1738 -1.3055 N 0 3 0 0 0 0 4.2300 6.8312 -2.2250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 55 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03787351 > 10_S_2_9_12_11 > 63.6924 > 9.29498e-05 > 1 > 10_S_2_9_12_11 > 10_S_2_9_12_11 > ZINC03787351-1584 $$$$ ZINC03787965 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.6142 -2.9416 -0.4190 C 0 0 0 0 0 0 -1.2351 -2.3069 -0.1985 C 0 0 0 0 0 0 -1.3231 -0.7851 0.0420 C 0 0 0 0 0 0 0.8313 -0.5473 1.2228 C 0 0 0 0 0 0 2.2426 0.0480 1.1877 C 0 0 0 0 0 0 2.1747 1.5722 1.1897 C 0 0 0 0 0 0 1.3343 2.0708 0.0039 C 0 0 1 0 0 0 1.8557 1.7946 -0.9154 H 0 0 0 0 0 0 -0.0728 1.4067 -0.0375 C 0 0 1 0 0 0 -0.6214 1.7569 0.8402 H 0 0 0 0 0 0 -0.8384 1.9010 -1.3025 C 0 0 0 0 0 0 -0.7376 3.3994 -1.5727 C 0 0 0 0 0 0 -1.6297 4.0246 -2.4746 C 0 0 0 0 0 0 -1.5155 5.4080 -2.7253 C 0 0 0 0 0 0 -0.5094 6.1567 -2.0748 C 0 0 0 0 0 0 0.2533 4.1897 -0.9523 C 0 0 0 0 0 0 1.2535 3.6120 0.0323 C 0 0 0 0 0 0 -0.3345 7.4796 -2.2609 N 0 0 0 0 0 0 -1.1028 8.3591 -3.1240 C 0 0 0 0 0 0 -0.5866 9.7769 -3.0498 C 0 0 0 0 0 0 -1.1042 10.6687 -2.0862 C 0 0 0 0 0 0 -0.6034 11.9821 -2.0008 C 0 0 0 0 0 0 0.4157 12.4063 -2.8746 C 0 0 0 0 0 0 0.9344 11.5182 -3.8359 C 0 0 0 0 0 0 0.4357 10.2041 -3.9238 C 0 0 0 0 0 0 -3.2675 -2.7949 0.4426 H 0 0 0 0 0 0 -3.1173 -2.5295 -1.2948 H 0 0 0 0 0 0 -2.5255 -4.0182 -0.5756 H 0 0 0 0 0 0 -0.6124 -2.5208 -1.0688 H 0 0 0 0 0 0 -0.7752 -2.8174 0.6481 H 0 0 0 0 0 0 -1.8631 -0.5803 0.9689 H 0 0 0 0 0 0 -1.9430 -0.3960 -0.7624 H 0 0 0 0 0 0 0.3355 -0.2774 2.1578 H 0 0 0 0 0 0 0.9390 -1.6315 1.2337 H 0 0 0 0 0 0 2.8107 -0.2952 2.0552 H 0 0 0 0 0 0 2.7886 -0.3076 0.3117 H 0 0 0 0 0 0 1.7510 1.9190 2.1346 H 0 0 0 0 0 0 3.1852 1.9838 1.1406 H 0 0 0 0 0 0 -0.4693 1.3859 -2.1911 H 0 0 0 0 0 0 -1.9023 1.6774 -1.2218 H 0 0 0 0 0 0 -2.3990 3.4553 -2.9789 H 0 0 0 0 0 0 -2.2054 5.8716 -3.4182 H 0 0 0 0 0 0 0.9616 3.9508 1.0282 H 0 0 0 0 0 0 2.2416 4.0351 -0.1594 H 0 0 0 0 0 0 0.4031 7.9692 -1.7724 H 0 0 0 0 0 0 -1.0480 8.0099 -4.1564 H 0 0 0 0 0 0 -2.1541 8.3432 -2.8323 H 0 0 0 0 0 0 -1.8911 10.3631 -1.4109 H 0 0 0 0 0 0 -1.0034 12.6716 -1.2697 H 0 0 0 0 0 0 0.7949 13.4174 -2.8124 H 0 0 0 0 0 0 1.7116 11.8526 -4.5097 H 0 0 0 0 0 0 0.8421 9.5386 -4.6726 H 0 0 0 0 0 0 0.0062 -0.0985 0.0607 N 0 3 2 0 0 0 0.4991 -0.4176 -0.7626 H 0 0 0 0 0 0 0.3220 5.5128 -1.2218 N 0 3 0 0 0 0 1.0549 6.0449 -0.7451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 53 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 18 1 0 0 0 15 55 2 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03787965 > 7_R_9_17_6_8 > 9_R_53_7_11_10 > 53_R_9_4_3_54 > 116.539 > 7.29684e-05 > 1 > 7_R_9_17_6_8 > 9_R_53_7_11_10 > 53_R_9_4_3_54 > 7_R_9_17_6_8 > 9_R_53_7_11_10 > 53_R_9_4_3_54 > ZINC03787965-1585 $$$$ ZINC03788112 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 7.3360 -0.2755 -0.4060 C 0 0 0 0 0 0 7.0820 0.4340 0.7831 C 0 0 0 0 0 0 5.9270 1.2332 0.8937 C 0 0 0 0 0 0 5.0267 1.3421 -0.1921 C 0 0 0 0 0 0 5.2754 0.6047 -1.3704 C 0 0 0 0 0 0 6.4301 -0.1949 -1.4807 C 0 0 0 0 0 0 3.7747 2.1674 -0.0809 C 0 0 0 0 0 0 2.6964 1.6606 -0.3869 O 0 0 0 0 0 0 3.8737 3.4530 0.3481 N 0 0 0 0 0 0 2.6780 4.2340 0.6953 C 0 0 0 0 0 0 2.4355 5.3423 -0.3432 C 0 0 0 0 0 0 3.6670 6.2623 -0.4863 C 0 0 0 0 0 0 4.9271 5.4091 -0.7392 C 0 0 0 0 0 0 5.0931 4.2766 0.2935 C 0 0 0 0 0 0 3.4884 7.3153 -1.6048 C 0 0 0 0 0 0 1.9048 8.9098 -2.6663 C 0 0 0 0 0 0 0.4983 9.5484 -2.5391 C 0 0 0 0 0 0 0.3863 10.2678 -1.2337 C 0 0 0 0 0 0 -0.5412 11.2486 -0.7420 C 0 0 0 0 0 0 -1.6761 11.9354 -1.2274 C 0 0 0 0 0 0 -2.3563 12.8669 -0.4115 C 0 0 0 0 0 0 -1.9165 13.1294 0.9037 C 0 0 0 0 0 0 -0.7882 12.4583 1.4141 C 0 0 0 0 0 0 -0.1262 11.5374 0.5890 C 0 0 0 0 0 0 0.9897 10.7796 0.9007 O 0 0 0 0 0 0 1.2619 10.0405 -0.2112 C 0 0 0 0 0 0 2.4238 9.1103 -0.2337 C 0 0 0 0 0 0 8.2179 -0.8952 -0.4884 H 0 0 0 0 0 0 7.7688 0.3545 1.6140 H 0 0 0 0 0 0 5.7323 1.7574 1.8185 H 0 0 0 0 0 0 4.5738 0.6471 -2.1920 H 0 0 0 0 0 0 6.6157 -0.7560 -2.3856 H 0 0 0 0 0 0 1.7870 3.6086 0.7873 H 0 0 0 0 0 0 2.8253 4.6680 1.6854 H 0 0 0 0 0 0 1.5524 5.9077 -0.0450 H 0 0 0 0 0 0 2.1977 4.8759 -1.3017 H 0 0 0 0 0 0 3.8259 6.7674 0.4674 H 0 0 0 0 0 0 5.8192 6.0377 -0.7284 H 0 0 0 0 0 0 4.8830 4.9650 -1.7357 H 0 0 0 0 0 0 5.2826 4.6884 1.2858 H 0 0 0 0 0 0 5.9864 3.7100 0.0323 H 0 0 0 0 0 0 4.3866 7.9299 -1.6935 H 0 0 0 0 0 0 3.3912 6.7865 -2.5552 H 0 0 0 0 0 0 2.6447 9.6833 -2.8834 H 0 0 0 0 0 0 1.9062 8.2319 -3.5218 H 0 0 0 0 0 0 -0.2737 8.7797 -2.6046 H 0 0 0 0 0 0 0.3181 10.2303 -3.3724 H 0 0 0 0 0 0 -2.0308 11.7509 -2.2305 H 0 0 0 0 0 0 -3.2246 13.3875 -0.7955 H 0 0 0 0 0 0 -2.4468 13.8458 1.5182 H 0 0 0 0 0 0 -0.4386 12.6473 2.4183 H 0 0 0 0 0 0 2.4527 8.5442 0.6977 H 0 0 0 0 0 0 3.3481 9.6874 -0.2926 H 0 0 0 0 0 0 2.3052 8.1950 -1.4112 N 0 3 2 0 0 0 1.5215 7.5933 -1.2003 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 26 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03788112 > 54_S_27_15_16_55 > 75.6023 > 7.43727e-05 > 1 > 54_S_27_15_16_55 > 54_S_27_15_16_55 > ZINC03788112-1586 $$$$ ZINC03788273 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.5290 -0.7993 0.2262 C 0 0 0 0 0 0 -0.1394 -0.1668 0.0642 C 0 0 0 0 0 0 -0.2184 1.3676 0.0013 C 0 0 0 0 0 0 1.1791 2.0012 -0.1181 C 0 0 0 0 0 0 2.1870 0.0875 1.0575 C 0 0 0 0 0 0 0.8090 -0.5823 1.2009 C 0 0 0 0 0 0 3.3949 2.2436 0.9957 C 0 0 0 0 0 0 3.3199 3.7122 1.4522 C 0 0 0 0 0 0 4.7040 4.3918 1.5556 C 0 0 0 0 0 0 4.6207 5.8568 2.0138 C 0 0 0 0 0 0 3.5174 6.3367 2.2667 O 0 0 0 0 0 0 5.8924 6.6323 2.1282 C 0 0 0 0 0 0 7.1571 6.0583 1.8479 C 0 0 0 0 0 0 8.3328 6.8290 1.9684 C 0 0 0 0 0 0 8.2692 8.1798 2.3622 C 0 0 0 0 0 0 7.0150 8.7550 2.6519 C 0 0 0 0 0 0 5.8373 7.9875 2.5340 C 0 0 0 0 0 0 9.4625 8.9147 2.4752 N 0 0 0 0 0 0 10.7148 8.5919 2.9873 C 0 0 0 0 0 0 11.4875 9.7174 2.8027 C 0 0 0 0 0 0 10.7287 10.7071 2.1769 N 0 0 0 0 0 0 9.5329 10.1674 2.0067 C 0 0 0 0 0 0 -2.1881 -0.5249 -0.5990 H 0 0 0 0 0 0 -1.4697 -1.8888 0.2401 H 0 0 0 0 0 0 -2.0139 -0.4852 1.1516 H 0 0 0 0 0 0 0.2751 -0.5287 -0.8793 H 0 0 0 0 0 0 -0.8302 1.6708 -0.8509 H 0 0 0 0 0 0 -0.7279 1.7526 0.8867 H 0 0 0 0 0 0 1.6294 1.7277 -1.0744 H 0 0 0 0 0 0 1.0659 3.0854 -0.1272 H 0 0 0 0 0 0 2.8108 -0.2062 1.9038 H 0 0 0 0 0 0 2.6871 -0.2783 0.1583 H 0 0 0 0 0 0 0.3687 -0.3280 2.1670 H 0 0 0 0 0 0 0.9291 -1.6676 1.2032 H 0 0 0 0 0 0 4.0652 1.7165 1.6776 H 0 0 0 0 0 0 3.8486 2.1696 0.0052 H 0 0 0 0 0 0 2.7049 4.2942 0.7645 H 0 0 0 0 0 0 2.8266 3.7676 2.4249 H 0 0 0 0 0 0 5.3349 3.8512 2.2616 H 0 0 0 0 0 0 5.2043 4.3668 0.5871 H 0 0 0 0 0 0 7.2568 5.0294 1.5378 H 0 0 0 0 0 0 9.2976 6.3951 1.7514 H 0 0 0 0 0 0 6.9596 9.7842 2.9746 H 0 0 0 0 0 0 4.8872 8.4521 2.7621 H 0 0 0 0 0 0 10.9629 7.6390 3.4341 H 0 0 0 0 0 0 12.5219 9.8906 3.0646 H 0 0 0 0 0 0 8.7199 10.6973 1.5287 H 0 0 0 0 0 0 2.0661 1.5706 0.9998 N 0 3 0 0 0 0 1.6046 1.8431 1.8575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 48 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 22 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03788273 > 65.9285 > 7.01909e-05 > 1 > ZINC03788273-1587 $$$$ ZINC03788273 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.5289 -0.7883 0.1517 C 0 0 0 0 0 0 -0.1011 -0.2265 0.0958 C 0 0 0 0 0 0 -0.0967 1.2826 -0.1990 C 0 0 0 0 0 0 1.3332 1.8520 -0.2114 C 0 0 0 0 0 0 2.0801 0.1093 1.3577 C 0 0 0 0 0 0 0.6648 -0.4932 1.4020 C 0 0 0 0 0 0 3.3879 2.2000 1.1585 C 0 0 0 0 0 0 3.3246 3.7240 1.3792 C 0 0 0 0 0 0 4.7107 4.3836 1.5796 C 0 0 0 0 0 0 4.6226 5.9034 1.8010 C 0 0 0 0 0 0 3.5134 6.4333 1.8243 O 0 0 0 0 0 0 5.8910 6.6754 1.9777 C 0 0 0 0 0 0 7.1661 6.0595 1.9793 C 0 0 0 0 0 0 8.3347 6.8322 2.1505 C 0 0 0 0 0 0 8.2481 8.2312 2.3251 C 0 0 0 0 0 0 6.9801 8.8500 2.3238 C 0 0 0 0 0 0 5.8152 8.0769 2.1521 C 0 0 0 0 0 0 9.4196 9.0071 2.4975 N 0 0 0 0 0 0 10.5729 8.8886 1.7557 C 0 0 0 0 0 0 11.4617 9.8188 2.2330 C 0 0 0 0 0 0 9.5848 9.9809 3.4088 C 0 0 0 0 0 0 -2.0575 -0.6229 -0.7885 H 0 0 0 0 0 0 -1.5250 -1.8647 0.3313 H 0 0 0 0 0 0 -2.1182 -0.3259 0.9448 H 0 0 0 0 0 0 0.4178 -0.7377 -0.7180 H 0 0 0 0 0 0 -0.5729 1.4709 -1.1635 H 0 0 0 0 0 0 -0.7022 1.8098 0.5408 H 0 0 0 0 0 0 1.8943 1.4249 -1.0451 H 0 0 0 0 0 0 1.2744 2.9251 -0.3940 H 0 0 0 0 0 0 2.5695 -0.0727 2.3164 H 0 0 0 0 0 0 2.6779 -0.4008 0.5994 H 0 0 0 0 0 0 0.1109 -0.0857 2.2500 H 0 0 0 0 0 0 0.7310 -1.5690 1.5774 H 0 0 0 0 0 0 3.9313 1.7637 1.9989 H 0 0 0 0 0 0 3.9684 1.9629 0.2645 H 0 0 0 0 0 0 2.8363 4.2089 0.5328 H 0 0 0 0 0 0 2.7038 3.9381 2.2518 H 0 0 0 0 0 0 5.2140 3.9433 2.4406 H 0 0 0 0 0 0 5.3393 4.2024 0.7074 H 0 0 0 0 0 0 7.2707 4.9917 1.8530 H 0 0 0 0 0 0 9.2957 6.3370 2.1573 H 0 0 0 0 0 0 6.8818 9.9203 2.4395 H 0 0 0 0 0 0 4.8520 8.5718 2.1504 H 0 0 0 0 0 0 10.6758 8.1721 0.9489 H 0 0 0 0 0 0 12.4747 10.0562 1.9266 H 0 0 0 0 0 0 8.8551 10.3004 4.1363 H 0 0 0 0 0 0 2.0396 1.5703 1.0708 N 0 3 0 0 0 0 1.4765 1.9775 1.8058 H 0 0 0 0 0 0 10.8213 10.4731 3.2516 N 0 3 0 0 0 0 11.2249 11.2239 3.8055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 47 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 49 1 0 0 0 21 46 1 0 0 0 21 49 2 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03788273 > 123.108 > 8.44867e-05 > 1 > ZINC03788273-1588 $$$$ ZINC03788288 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.4798 0.2501 0.0968 C 0 0 0 0 0 0 4.1665 -0.5493 0.0992 C 0 0 0 0 0 0 2.4682 -1.4204 -1.4982 C 0 0 0 0 0 0 1.8164 -0.1084 -1.8880 C 0 0 0 0 0 0 2.1034 0.4750 -3.1420 C 0 0 0 0 0 0 1.5132 1.7019 -3.5011 C 0 0 0 0 0 0 0.6333 2.3480 -2.6125 C 0 0 0 0 0 0 0.3393 1.7663 -1.3650 C 0 0 0 0 0 0 0.9277 0.5397 -1.0022 C 0 0 0 0 0 0 4.7333 -2.4366 -1.4294 C 0 0 0 0 0 0 5.0732 -2.5720 -2.9277 C 0 0 2 0 0 0 4.1822 -2.8447 -3.4968 H 0 0 0 0 0 0 6.1337 -3.6341 -3.1799 C 0 0 0 0 0 0 7.5051 -3.3374 -3.0023 C 0 0 0 0 0 0 8.4838 -4.3259 -3.2358 C 0 0 0 0 0 0 8.1090 -5.6213 -3.6424 C 0 0 0 0 0 0 6.7414 -5.9161 -3.8306 C 0 0 0 0 0 0 5.7587 -4.9304 -3.5990 C 0 0 0 0 0 0 9.1038 -6.5874 -3.8622 N 0 0 0 0 0 0 10.3514 -6.5217 -4.4733 C 0 0 0 0 0 0 10.8796 -7.7897 -4.3666 C 0 0 0 0 0 0 9.9795 -8.6142 -3.6902 N 0 0 0 0 0 0 8.9443 -7.8394 -3.4140 C 0 0 0 0 0 0 5.4722 -1.2881 -3.3641 O 0 0 0 0 0 0 6.3597 -0.3786 -0.0393 H 0 0 0 0 0 0 5.4853 1.0074 -0.6889 H 0 0 0 0 0 0 5.6089 0.7739 1.0454 H 0 0 0 0 0 0 3.3636 0.1536 0.3256 H 0 0 0 0 0 0 4.1610 -1.2813 0.9091 H 0 0 0 0 0 0 1.9605 -1.8672 -0.6410 H 0 0 0 0 0 0 2.3264 -2.1107 -2.3306 H 0 0 0 0 0 0 2.7707 -0.0054 -3.8438 H 0 0 0 0 0 0 1.7280 2.1508 -4.4615 H 0 0 0 0 0 0 0.1770 3.2883 -2.8911 H 0 0 0 0 0 0 -0.3442 2.2635 -0.6899 H 0 0 0 0 0 0 0.6818 0.1085 -0.0415 H 0 0 0 0 0 0 5.6687 -2.3546 -0.8748 H 0 0 0 0 0 0 4.2365 -3.3308 -1.0484 H 0 0 0 0 0 0 7.8225 -2.3529 -2.6878 H 0 0 0 0 0 0 9.5321 -4.1041 -3.0976 H 0 0 0 0 0 0 6.4523 -6.9020 -4.1647 H 0 0 0 0 0 0 4.7204 -5.1863 -3.7563 H 0 0 0 0 0 0 10.7621 -5.6306 -4.9286 H 0 0 0 0 0 0 11.8296 -8.1696 -4.7157 H 0 0 0 0 0 0 8.0792 -8.2004 -2.8744 H 0 0 0 0 0 0 5.8016 -1.3569 -4.2557 H 0 0 0 0 0 0 3.9095 -1.2212 -1.2037 N 0 3 2 0 0 0 4.2538 -0.5964 -1.9292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03788288 > 11_S_24_10_13_12 > 47_R_10_3_2_48 > 32.0532 > 7.88019e-05 > 1 > 11_S_24_10_13_12 > 47_R_10_3_2_48 > 11_S_24_10_13_12 > 47_R_10_3_2_48 > ZINC03788288-1589 $$$$ ZINC03788288 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.4729 0.2612 0.1310 C 0 0 0 0 0 0 4.1472 -0.5174 0.1324 C 0 0 0 0 0 0 2.4536 -1.3922 -1.4657 C 0 0 0 0 0 0 1.8318 -0.0794 -1.8986 C 0 0 0 0 0 0 2.1413 0.4629 -3.1658 C 0 0 0 0 0 0 1.5786 1.6904 -3.5646 C 0 0 0 0 0 0 0.7039 2.3782 -2.7027 C 0 0 0 0 0 0 0.3875 1.8379 -1.4423 C 0 0 0 0 0 0 0.9482 0.6107 -1.0397 C 0 0 0 0 0 0 4.7047 -2.4432 -1.3558 C 0 0 0 0 0 0 5.0559 -2.6148 -2.8489 C 0 0 2 0 0 0 4.1622 -2.8766 -3.4188 H 0 0 0 0 0 0 6.0990 -3.7003 -3.0888 C 0 0 0 0 0 0 7.4720 -3.4325 -2.8895 C 0 0 0 0 0 0 8.4400 -4.4246 -3.1473 C 0 0 0 0 0 0 8.0487 -5.7012 -3.6081 C 0 0 0 0 0 0 6.6753 -5.9750 -3.7962 C 0 0 0 0 0 0 5.7082 -4.9809 -3.5382 C 0 0 0 0 0 0 9.0270 -6.6866 -3.8926 N 0 0 0 0 0 0 10.2029 -6.4660 -4.5743 C 0 0 0 0 0 0 10.8676 -7.6645 -4.6416 C 0 0 0 0 0 0 8.9620 -7.9841 -3.5467 C 0 0 0 0 0 0 5.4816 -1.3457 -3.3025 O 0 0 0 0 0 0 6.3448 -0.3830 0.0191 H 0 0 0 0 0 0 5.4995 1.0031 -0.6689 H 0 0 0 0 0 0 5.5974 0.8024 1.0706 H 0 0 0 0 0 0 3.3531 0.2029 0.3344 H 0 0 0 0 0 0 4.1192 -1.2322 0.9569 H 0 0 0 0 0 0 1.9274 -1.8050 -0.6026 H 0 0 0 0 0 0 2.3072 -2.1020 -2.2804 H 0 0 0 0 0 0 2.8045 -0.0495 -3.8482 H 0 0 0 0 0 0 1.8095 2.1088 -4.5350 H 0 0 0 0 0 0 0.2682 3.3191 -3.0115 H 0 0 0 0 0 0 -0.2924 2.3673 -0.7882 H 0 0 0 0 0 0 0.6842 0.2125 -0.0697 H 0 0 0 0 0 0 5.6363 -2.3631 -0.7948 H 0 0 0 0 0 0 4.1910 -3.3217 -0.9614 H 0 0 0 0 0 0 7.7943 -2.4573 -2.5484 H 0 0 0 0 0 0 9.4842 -4.1926 -2.9880 H 0 0 0 0 0 0 6.3495 -6.9382 -4.1641 H 0 0 0 0 0 0 4.6644 -5.2086 -3.7087 H 0 0 0 0 0 0 10.4788 -5.4932 -4.9655 H 0 0 0 0 0 0 11.8201 -7.9245 -5.0911 H 0 0 0 0 0 0 8.1631 -8.4585 -2.9990 H 0 0 0 0 0 0 5.7850 -1.4262 -4.2017 H 0 0 0 0 0 0 3.8953 -1.2111 -1.1603 N 0 3 2 0 0 0 4.2531 -0.6015 -1.8921 H 0 0 0 0 0 0 10.0760 -8.5775 -3.9976 N 0 3 0 0 0 0 10.3030 -9.5617 -3.8806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 46 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 48 1 0 0 0 22 44 1 0 0 0 22 48 2 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03788288 > 11_S_23_10_13_12 > 46_R_10_3_2_47 > 94.1969 > 9.13439e-05 > 1 > 11_S_23_10_13_12 > 46_R_10_3_2_47 > 11_S_23_10_13_12 > 46_R_10_3_2_47 > ZINC03788288-1590 $$$$ ZINC03788340 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.0758 2.7398 1.5343 C 0 0 0 0 0 0 -1.8520 2.0694 2.7508 C 0 0 0 0 0 0 -0.7240 1.2411 2.9020 C 0 0 0 0 0 0 0.1865 1.0784 1.8363 C 0 0 0 0 0 0 -0.0416 1.7540 0.6115 C 0 0 0 0 0 0 -1.1739 2.5815 0.4659 C 0 0 0 0 0 0 0.9008 1.5652 -0.5636 C 0 0 0 0 0 0 2.2460 0.9609 -0.1383 C 0 0 0 0 0 0 1.4112 0.1955 2.0310 C 0 0 0 0 0 0 3.2205 -1.0730 0.9227 C 0 0 0 0 0 0 3.4993 -1.9860 -0.2929 C 0 0 0 0 0 0 2.3490 -2.9766 -0.5602 C 0 0 0 0 0 0 2.6802 -3.9161 -1.7316 C 0 0 0 0 0 0 3.9423 -4.6388 -1.5009 N 0 0 0 0 0 0 5.0899 -3.7440 -1.2628 C 0 0 0 0 0 0 4.8078 -2.7738 -0.0990 C 0 0 0 0 0 0 3.9746 -5.9993 -1.4550 C 0 0 0 0 0 0 2.9471 -6.6706 -1.3409 O 0 0 0 0 0 0 5.3061 -6.7084 -1.5233 C 0 0 0 0 0 0 5.5718 -7.7722 -0.6359 C 0 0 0 0 0 0 6.7819 -8.4747 -0.7512 C 0 0 0 0 0 0 7.6850 -8.0924 -1.7554 C 0 0 0 0 0 0 7.3339 -7.0359 -2.6098 C 0 0 0 0 0 0 6.1762 -6.3567 -2.5004 N 0 0 0 0 0 0 -2.9435 3.3756 1.4209 H 0 0 0 0 0 0 -2.5479 2.1952 3.5692 H 0 0 0 0 0 0 -0.5670 0.7405 3.8477 H 0 0 0 0 0 0 -1.3647 3.0985 -0.4650 H 0 0 0 0 0 0 0.4083 0.9221 -1.2950 H 0 0 0 0 0 0 1.0638 2.5252 -1.0575 H 0 0 0 0 0 0 2.8391 1.7057 0.3966 H 0 0 0 0 0 0 2.8124 0.6974 -1.0316 H 0 0 0 0 0 0 2.1383 0.7411 2.6356 H 0 0 0 0 0 0 1.1192 -0.6898 2.5993 H 0 0 0 0 0 0 4.0869 -0.4442 1.1383 H 0 0 0 0 0 0 3.0864 -1.7088 1.8006 H 0 0 0 0 0 0 3.6337 -1.3740 -1.1856 H 0 0 0 0 0 0 2.1523 -3.5793 0.3289 H 0 0 0 0 0 0 1.4215 -2.4517 -0.7902 H 0 0 0 0 0 0 2.7841 -3.3447 -2.6552 H 0 0 0 0 0 0 1.8374 -4.5884 -1.9068 H 0 0 0 0 0 0 5.2963 -3.1944 -2.1824 H 0 0 0 0 0 0 6.0086 -4.2797 -1.0250 H 0 0 0 0 0 0 5.6510 -2.0889 0.0059 H 0 0 0 0 0 0 4.7650 -3.3456 0.8300 H 0 0 0 0 0 0 4.8405 -8.0586 0.1072 H 0 0 0 0 0 0 7.0096 -9.2968 -0.0880 H 0 0 0 0 0 0 8.6244 -8.6105 -1.8820 H 0 0 0 0 0 0 8.0016 -6.7242 -3.3995 H 0 0 0 0 0 0 2.0201 -0.2156 0.7402 N 0 3 2 0 0 0 1.3176 -0.7854 0.2897 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 50 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 50 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03788340 > 50_S_9_10_8_51 > 50.7671 > 7.92503e-05 > 1 > 50_S_9_10_8_51 > 50_S_9_10_8_51 > ZINC03788340-1591 $$$$ ZINC03788420 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.1700 2.7474 7.4941 C 0 0 0 0 0 0 -4.5581 1.6398 6.7173 C 0 0 0 0 0 0 -3.8952 1.3585 5.5069 C 0 0 0 0 0 0 -2.8347 2.1847 5.0670 C 0 0 0 0 0 0 -2.4512 3.2954 5.8515 C 0 0 0 0 0 0 -3.1169 3.5745 7.0609 C 0 0 0 0 0 0 -2.1342 1.9129 3.7952 C 0 0 0 0 0 0 -2.7938 1.4028 2.7353 C 0 0 0 0 0 0 -2.1507 1.0473 1.4036 C 0 0 0 0 0 0 0.0137 1.3667 2.5327 C 0 0 0 0 0 0 -0.6294 2.1228 3.7074 C 0 0 0 0 0 0 -0.0399 1.0782 0.0794 C 0 0 0 0 0 0 -0.6243 1.6237 -1.2404 C 0 0 0 0 0 0 0.1303 1.1637 -2.5058 C 0 0 0 0 0 0 1.5426 1.7808 -2.6190 C 0 0 0 0 0 0 2.2608 1.3427 -3.9110 C 0 0 0 0 0 0 1.4479 1.6603 -5.1907 C 0 0 0 0 0 0 0.0232 1.0813 -5.0633 C 0 0 0 0 0 0 -0.6870 1.5110 -3.7668 C 0 0 0 0 0 0 2.1190 1.1238 -6.4578 C 0 0 0 0 0 0 2.2627 1.9125 -7.6221 C 0 0 0 0 0 0 2.8724 1.3570 -8.7601 C 0 0 0 0 0 0 3.3075 0.0237 -8.7087 C 0 0 0 0 0 0 3.1609 -0.7495 -7.6174 N 0 0 0 0 0 0 2.5759 -0.2120 -6.5314 C 0 0 0 0 0 0 1.3160 3.0688 -5.2245 O 0 0 0 0 0 0 -4.6799 2.9622 8.4231 H 0 0 0 0 0 0 -5.3652 1.0044 7.0545 H 0 0 0 0 0 0 -4.2058 0.4947 4.9381 H 0 0 0 0 0 0 -1.6517 3.9499 5.5379 H 0 0 0 0 0 0 -2.8223 4.4256 7.6588 H 0 0 0 0 0 0 -3.8582 1.2174 2.8002 H 0 0 0 0 0 0 -2.7775 1.4564 0.6106 H 0 0 0 0 0 0 -2.1611 -0.0391 1.2989 H 0 0 0 0 0 0 0.0626 0.2987 2.7563 H 0 0 0 0 0 0 1.0435 1.7086 2.4142 H 0 0 0 0 0 0 -0.1744 1.7674 4.6343 H 0 0 0 0 0 0 -0.4223 3.1925 3.6508 H 0 0 0 0 0 0 -0.0345 -0.0136 0.0713 H 0 0 0 0 0 0 1.0031 1.3879 0.1509 H 0 0 0 0 0 0 -1.6598 1.2964 -1.3384 H 0 0 0 0 0 0 -0.6532 2.7147 -1.2193 H 0 0 0 0 0 0 0.2314 0.0771 -2.4704 H 0 0 0 0 0 0 1.4753 2.8697 -2.5941 H 0 0 0 0 0 0 2.1644 1.4934 -1.7725 H 0 0 0 0 0 0 2.4436 0.2715 -3.8333 H 0 0 0 0 0 0 3.2463 1.8079 -3.9647 H 0 0 0 0 0 0 0.0655 -0.0083 -5.0932 H 0 0 0 0 0 0 -0.5765 1.3806 -5.9246 H 0 0 0 0 0 0 -1.6668 1.0338 -3.7295 H 0 0 0 0 0 0 -0.8758 2.5853 -3.8050 H 0 0 0 0 0 0 1.9102 2.9328 -7.6574 H 0 0 0 0 0 0 2.9989 1.9381 -9.6619 H 0 0 0 0 0 0 3.7781 -0.4350 -9.5659 H 0 0 0 0 0 0 2.4649 -0.8854 -5.6953 H 0 0 0 0 0 0 2.1797 3.4504 -5.2728 H 0 0 0 0 0 0 -0.7614 1.5745 1.2829 N 0 3 1 0 0 0 -0.8410 2.5774 1.1793 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 57 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 57 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03788420 > 57_R_9_10_12_58 > 16.7894 > 5.58944e-05 > 1 > 57_R_9_10_12_58 > 57_R_9_10_12_58 > ZINC03788420-1592 $$$$ ZINC03788665 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.4460 1.4613 -0.2195 C 0 0 0 0 0 0 1.0764 1.9292 -0.1392 N 0 0 0 0 0 0 -0.0531 1.1259 -0.1874 C 0 0 0 0 0 0 -1.1971 1.8783 -0.0873 C 0 0 0 0 0 0 -0.7473 3.2447 0.0280 C 0 0 0 0 0 0 0.6796 3.2478 -0.0052 C 0 0 0 0 0 0 1.4250 4.4375 0.0896 C 0 0 0 0 0 0 0.7598 5.6694 0.2205 C 0 0 0 0 0 0 -0.6462 5.7000 0.2554 C 0 0 0 0 0 0 -1.3862 4.5039 0.1602 C 0 0 0 0 0 0 -2.5638 1.3581 -0.1019 C 0 0 0 0 0 0 -2.8018 0.0158 -0.1317 N 0 0 0 0 0 0 -4.1294 0.0158 -0.1598 C 0 0 0 0 0 0 -4.6941 1.2439 -0.0803 O 0 0 0 0 0 0 -3.6258 2.1507 -0.0524 N 0 0 0 0 0 0 -5.0163 -1.1787 -0.1011 C 0 0 0 0 0 0 -5.3317 -1.5720 1.3523 C 0 0 0 0 0 0 -6.2483 -2.8049 1.4596 C 0 0 0 0 0 0 -5.5209 -3.7133 3.6628 C 0 0 0 0 0 0 -5.9330 -3.9124 5.1323 C 0 0 0 0 0 0 -7.2018 -4.7678 5.2425 C 0 0 0 0 0 0 -8.3224 -4.1627 4.3871 C 0 0 0 0 0 0 -7.8624 -3.9601 2.9326 C 0 0 0 0 0 0 2.9377 1.9131 -1.0820 H 0 0 0 0 0 0 2.9849 1.7458 0.6849 H 0 0 0 0 0 0 2.4763 0.3765 -0.3237 H 0 0 0 0 0 0 0.0256 0.0538 -0.2940 H 0 0 0 0 0 0 2.5034 4.4044 0.0597 H 0 0 0 0 0 0 1.3248 6.5890 0.2918 H 0 0 0 0 0 0 -1.1602 6.6467 0.3532 H 0 0 0 0 0 0 -2.4650 4.5503 0.1858 H 0 0 0 0 0 0 -5.9305 -0.9527 -0.6516 H 0 0 0 0 0 0 -4.5230 -1.9970 -0.6270 H 0 0 0 0 0 0 -4.3837 -1.7474 1.8621 H 0 0 0 0 0 0 -5.7952 -0.7178 1.8495 H 0 0 0 0 0 0 -7.1508 -2.6009 0.8797 H 0 0 0 0 0 0 -5.7793 -3.6750 0.9954 H 0 0 0 0 0 0 -5.2220 -4.6697 3.2289 H 0 0 0 0 0 0 -4.6399 -3.0717 3.6355 H 0 0 0 0 0 0 -6.0964 -2.9454 5.6117 H 0 0 0 0 0 0 -5.1202 -4.3874 5.6855 H 0 0 0 0 0 0 -7.5192 -4.8405 6.2846 H 0 0 0 0 0 0 -6.9931 -5.7886 4.9163 H 0 0 0 0 0 0 -8.6430 -3.2119 4.8171 H 0 0 0 0 0 0 -9.1980 -4.8143 4.4136 H 0 0 0 0 0 0 -8.6707 -3.4892 2.3698 H 0 0 0 0 0 0 -7.6767 -4.9281 2.4624 H 0 0 0 0 0 0 -6.6325 -3.1220 2.8635 N 0 3 0 0 0 0 -6.8740 -2.2452 3.3058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03788665 > 43.9734 > 7.02001e-05 > 1 > ZINC03788665-1593 $$$$ ZINC03788672 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.3991 1.4285 0.4265 C 0 0 0 0 0 0 1.0391 1.8978 0.2489 N 0 0 0 0 0 0 -0.0852 1.0917 0.1538 C 0 0 0 0 0 0 -1.2200 1.8468 -0.0111 C 0 0 0 0 0 0 -0.7686 3.2176 -0.0227 C 0 0 0 0 0 0 0.6489 3.2210 0.1437 C 0 0 0 0 0 0 1.3928 4.4147 0.1773 C 0 0 0 0 0 0 0.7357 5.6507 0.0437 C 0 0 0 0 0 0 -0.6607 5.6811 -0.1226 C 0 0 0 0 0 0 -1.3995 4.4809 -0.1550 C 0 0 0 0 0 0 -2.5799 1.3264 -0.1453 C 0 0 0 0 0 0 -2.8354 -0.0097 -0.0361 N 0 0 0 0 0 0 -4.1462 -0.0138 -0.2434 C 0 0 0 0 0 0 -4.6969 1.2120 -0.3988 O 0 0 0 0 0 0 -3.6278 2.1156 -0.3403 N 0 0 0 0 0 0 -5.0523 -1.1911 -0.1610 C 0 0 0 0 0 0 -5.5925 -1.3690 1.2697 C 0 0 0 0 0 0 -7.8685 -2.2401 0.9455 C 0 0 0 0 0 0 -6.4142 -3.1643 2.7863 C 0 0 0 0 0 0 -5.1131 -3.9966 2.9336 C 0 0 0 0 0 0 -4.9730 -4.6104 4.3356 C 0 0 0 0 0 0 -6.1840 -5.4848 4.6830 C 0 0 0 0 0 0 -7.4873 -4.6878 4.5484 C 0 0 0 0 0 0 -7.6266 -4.0665 3.1486 C 0 0 0 0 0 0 3.0135 1.7589 -0.4119 H 0 0 0 0 0 0 2.8110 1.8373 1.3500 H 0 0 0 0 0 0 2.4270 0.3398 0.4777 H 0 0 0 0 0 0 -0.0070 0.0156 0.2082 H 0 0 0 0 0 0 2.4643 4.3819 0.3036 H 0 0 0 0 0 0 1.3001 6.5732 0.0668 H 0 0 0 0 0 0 -1.1678 6.6308 -0.2277 H 0 0 0 0 0 0 -2.4706 4.5283 -0.2863 H 0 0 0 0 0 0 -5.8554 -1.0443 -0.8831 H 0 0 0 0 0 0 -4.4931 -2.0718 -0.4792 H 0 0 0 0 0 0 -4.7306 -1.4468 1.9330 H 0 0 0 0 0 0 -6.1145 -0.4647 1.5904 H 0 0 0 0 0 0 -7.8603 -1.7541 -0.0304 H 0 0 0 0 0 0 -8.4704 -3.1420 0.8265 H 0 0 0 0 0 0 -8.3825 -1.5723 1.6395 H 0 0 0 0 0 0 -6.3955 -2.3510 3.5158 H 0 0 0 0 0 0 -5.0988 -4.8023 2.1973 H 0 0 0 0 0 0 -4.2216 -3.3996 2.7425 H 0 0 0 0 0 0 -4.8645 -3.8203 5.0808 H 0 0 0 0 0 0 -4.0613 -5.2078 4.3933 H 0 0 0 0 0 0 -6.0861 -5.8695 5.7000 H 0 0 0 0 0 0 -6.2125 -6.3594 4.0306 H 0 0 0 0 0 0 -7.5163 -3.9046 5.3081 H 0 0 0 0 0 0 -8.3384 -5.3394 4.7546 H 0 0 0 0 0 0 -8.5595 -3.5014 3.1424 H 0 0 0 0 0 0 -7.7375 -4.8690 2.4170 H 0 0 0 0 0 0 -6.4908 -2.5534 1.4177 N 0 3 2 0 0 0 -6.1410 -3.2722 0.7982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 51 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 51 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03788672 > 51_S_19_17_18_52 > 44.0896 > 7.00095e-05 > 1 > 51_S_19_17_18_52 > 51_S_19_17_18_52 > ZINC03788672-1594 $$$$ ZINC03788674 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.6097 -3.6971 3.6349 C 0 0 0 0 0 0 -6.7792 -2.9658 2.9477 C 0 0 2 0 0 0 -7.0269 -2.0895 3.5511 H 0 0 0 0 0 0 -8.0322 -3.8186 2.8472 C 0 0 0 0 0 0 -7.9716 -5.1554 2.3875 C 0 0 0 0 0 0 -9.1489 -5.9190 2.2709 C 0 0 0 0 0 0 -10.3927 -5.3547 2.6088 C 0 0 0 0 0 0 -10.4605 -4.0261 3.0666 C 0 0 0 0 0 0 -9.2853 -3.2596 3.1847 C 0 0 0 0 0 0 -5.4938 -1.3792 1.4967 C 0 0 0 0 0 0 -5.2663 -0.9061 0.0516 C 0 0 0 0 0 0 -4.3038 0.2290 0.0067 C 0 0 0 0 0 0 -2.9841 0.1410 -0.1029 N 0 0 0 0 0 0 -2.6447 1.4572 0.0194 C 0 0 0 0 0 0 -3.6376 2.3047 0.2533 N 0 0 0 0 0 0 -4.7667 1.4753 0.2557 O 0 0 0 0 0 0 -1.2496 1.8869 -0.0644 C 0 0 0 0 0 0 -0.1764 1.0769 -0.3426 C 0 0 0 0 0 0 1.0060 1.8015 -0.3454 N 0 0 0 0 0 0 0.7181 3.1253 -0.0647 C 0 0 0 0 0 0 -0.6955 3.2075 0.1146 C 0 0 0 0 0 0 -1.2284 4.4874 0.4135 C 0 0 0 0 0 0 -0.4002 5.6223 0.5289 C 0 0 0 0 0 0 0.9900 5.5079 0.3474 C 0 0 0 0 0 0 1.5510 4.2535 0.0493 C 0 0 0 0 0 0 2.3254 1.2590 -0.6030 C 0 0 0 0 0 0 -5.9163 -4.0671 4.6152 H 0 0 0 0 0 0 -5.2519 -4.5548 3.0648 H 0 0 0 0 0 0 -4.7580 -3.0381 3.8056 H 0 0 0 0 0 0 -7.0335 -5.6232 2.1259 H 0 0 0 0 0 0 -9.1028 -6.9440 1.9281 H 0 0 0 0 0 0 -11.2956 -5.9444 2.5245 H 0 0 0 0 0 0 -11.4185 -3.6000 3.3334 H 0 0 0 0 0 0 -9.3669 -2.2439 3.5471 H 0 0 0 0 0 0 -4.5341 -1.6674 1.9295 H 0 0 0 0 0 0 -5.8694 -0.5454 2.0935 H 0 0 0 0 0 0 -6.1998 -0.5770 -0.4072 H 0 0 0 0 0 0 -4.8700 -1.7112 -0.5687 H 0 0 0 0 0 0 -0.1810 0.0156 -0.5437 H 0 0 0 0 0 0 -2.2934 4.5996 0.5541 H 0 0 0 0 0 0 -0.8338 6.5870 0.7559 H 0 0 0 0 0 0 1.6228 6.3809 0.4351 H 0 0 0 0 0 0 2.6165 4.1568 -0.0935 H 0 0 0 0 0 0 2.7622 1.7539 -1.4713 H 0 0 0 0 0 0 2.9677 1.4291 0.2618 H 0 0 0 0 0 0 2.2698 0.1878 -0.7977 H 0 0 0 0 0 0 -6.4437 -2.5158 1.5801 N 0 3 0 0 0 0 -7.3227 -2.2422 1.1605 H 0 0 0 0 0 0 -6.0932 -3.3125 1.0671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 47 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03788674 > 2_R_47_4_1_3 > 18.4342 > 7.65556e-05 > 1 > 2_R_47_4_1_3 > 2_R_47_4_1_3 > ZINC03788674-1595 $$$$ ZINC03788677 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.7827 -3.5925 -5.8977 C 0 0 0 0 0 0 -6.5255 -3.7193 -4.4767 N 0 0 0 0 0 0 -5.3341 -3.4010 -3.8423 C 0 0 0 0 0 0 -5.4171 -3.6365 -2.4921 C 0 0 0 0 0 0 -6.7520 -4.1397 -2.2732 C 0 0 0 0 0 0 -7.4247 -4.1795 -3.5314 C 0 0 0 0 0 0 -8.7539 -4.6246 -3.6525 C 0 0 0 0 0 0 -9.4552 -5.0476 -2.5094 C 0 0 0 0 0 0 -8.8198 -5.0213 -1.2548 C 0 0 0 0 0 0 -7.4879 -4.5736 -1.1411 C 0 0 0 0 0 0 -4.3491 -3.4122 -1.5190 C 0 0 0 0 0 0 -3.1632 -2.8498 -1.8932 N 0 0 0 0 0 0 -2.5209 -2.8666 -0.7320 C 0 0 0 0 0 0 -3.2510 -3.3253 0.3103 O 0 0 0 0 0 0 -4.4867 -3.7019 -0.2321 N 0 0 0 0 0 0 -1.1770 -2.2906 -0.4557 C 0 0 0 0 0 0 -1.2921 -0.8169 -0.0208 C 0 0 0 0 0 0 0.7215 -0.6526 1.4267 C 0 0 0 0 0 0 -0.0965 1.3323 0.1958 C 0 0 0 0 0 0 1.2598 1.9835 0.0053 C 0 0 0 0 0 0 1.9390 2.5529 1.1051 C 0 0 0 0 0 0 3.2061 3.1398 0.9254 C 0 0 0 0 0 0 3.7968 3.1650 -0.3518 C 0 0 0 0 0 0 3.1187 2.6084 -1.4526 C 0 0 0 0 0 0 1.8516 2.0199 -1.2768 C 0 0 0 0 0 0 -7.0374 -4.5685 -6.3128 H 0 0 0 0 0 0 -7.6176 -2.9099 -6.0603 H 0 0 0 0 0 0 -5.9040 -3.2069 -6.4151 H 0 0 0 0 0 0 -4.4889 -3.0234 -4.3989 H 0 0 0 0 0 0 -9.2330 -4.6432 -4.6195 H 0 0 0 0 0 0 -10.4768 -5.3929 -2.5936 H 0 0 0 0 0 0 -9.3569 -5.3484 -0.3746 H 0 0 0 0 0 0 -7.0193 -4.5647 -0.1680 H 0 0 0 0 0 0 -0.5730 -2.3879 -1.3586 H 0 0 0 0 0 0 -0.7087 -2.9064 0.3119 H 0 0 0 0 0 0 -1.9147 -0.7362 0.8730 H 0 0 0 0 0 0 -1.8305 -0.2894 -0.8113 H 0 0 0 0 0 0 0.1577 -0.4254 2.3332 H 0 0 0 0 0 0 0.8772 -1.7306 1.3899 H 0 0 0 0 0 0 1.7118 -0.2069 1.5302 H 0 0 0 0 0 0 -0.7315 1.6614 -0.6292 H 0 0 0 0 0 0 -0.5710 1.6938 1.1106 H 0 0 0 0 0 0 1.5004 2.5531 2.0936 H 0 0 0 0 0 0 3.7269 3.5800 1.7652 H 0 0 0 0 0 0 4.7674 3.6223 -0.4893 H 0 0 0 0 0 0 3.5728 2.6440 -2.4337 H 0 0 0 0 0 0 1.3447 1.6132 -2.1408 H 0 0 0 0 0 0 0.0202 -0.1505 0.2141 N 0 3 2 0 0 0 0.6144 -0.3635 -0.5766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 48 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03788677 > 48_S_19_17_18_49 > 26.6699 > 5.3584e-05 > 1 > 48_S_19_17_18_49 > 48_S_19_17_18_49 > ZINC03788677-1596 $$$$ ZINC03788680 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.7318 -5.5330 6.3167 C 0 0 0 0 0 0 -7.2833 -5.1101 4.9116 C 0 0 0 0 0 0 -8.4290 -4.4311 4.1396 C 0 0 0 0 0 0 -7.9822 -3.9900 2.7368 C 0 0 0 0 0 0 -6.7595 -3.0528 2.8011 C 0 0 0 0 0 0 -5.6076 -3.7379 3.5703 C 0 0 0 0 0 0 -6.0552 -4.1838 4.9717 C 0 0 0 0 0 0 -5.4372 -1.4910 1.3570 C 0 0 0 0 0 0 -5.1273 -1.0764 -0.0907 C 0 0 0 0 0 0 -4.2039 0.0911 -0.1266 C 0 0 0 0 0 0 -2.8775 0.0486 -0.1443 N 0 0 0 0 0 0 -2.5936 1.3812 -0.0664 C 0 0 0 0 0 0 -3.6292 2.2006 0.0554 N 0 0 0 0 0 0 -4.7262 1.3296 0.0254 O 0 0 0 0 0 0 -1.2119 1.8594 -0.0785 C 0 0 0 0 0 0 -0.0943 1.0780 -0.2386 C 0 0 0 0 0 0 1.0594 1.8464 -0.2005 N 0 0 0 0 0 0 0.7067 3.1709 -0.0124 C 0 0 0 0 0 0 -0.7179 3.2079 0.0658 C 0 0 0 0 0 0 -1.3146 4.4801 0.2580 C 0 0 0 0 0 0 -0.5365 5.6505 0.3675 C 0 0 0 0 0 0 0.8661 5.5804 0.2871 C 0 0 0 0 0 0 1.4898 4.3347 0.0963 C 0 0 0 0 0 0 2.4117 1.3425 -0.3380 C 0 0 0 0 0 0 -8.5797 -6.2180 6.2722 H 0 0 0 0 0 0 -6.9305 -6.0460 6.8503 H 0 0 0 0 0 0 -8.0327 -4.6754 6.9200 H 0 0 0 0 0 0 -7.0007 -6.0188 4.3760 H 0 0 0 0 0 0 -8.7934 -3.5686 4.7009 H 0 0 0 0 0 0 -9.2752 -5.1158 4.0565 H 0 0 0 0 0 0 -8.8200 -3.4969 2.2406 H 0 0 0 0 0 0 -7.7523 -4.8791 2.1465 H 0 0 0 0 0 0 -7.0593 -2.1533 3.3441 H 0 0 0 0 0 0 -5.2471 -4.6098 3.0215 H 0 0 0 0 0 0 -4.7538 -3.0689 3.6833 H 0 0 0 0 0 0 -6.2827 -3.3082 5.5826 H 0 0 0 0 0 0 -5.2314 -4.6949 5.4738 H 0 0 0 0 0 0 -4.4989 -1.7197 1.8649 H 0 0 0 0 0 0 -5.8812 -0.6450 1.8860 H 0 0 0 0 0 0 -6.0378 -0.8044 -0.6265 H 0 0 0 0 0 0 -4.6614 -1.8937 -0.6429 H 0 0 0 0 0 0 -0.0480 0.0082 -0.3814 H 0 0 0 0 0 0 -2.3901 4.5582 0.3200 H 0 0 0 0 0 0 -1.0183 6.6082 0.5120 H 0 0 0 0 0 0 1.4604 6.4805 0.3701 H 0 0 0 0 0 0 2.5655 4.2719 0.0317 H 0 0 0 0 0 0 2.8907 1.8081 -1.2002 H 0 0 0 0 0 0 2.9857 1.5818 0.5580 H 0 0 0 0 0 0 2.4072 0.2612 -0.4774 H 0 0 0 0 0 0 -6.3519 -2.6584 1.4316 N 0 3 0 0 0 0 -7.1972 -2.4250 0.9283 H 0 0 0 0 0 0 -5.9259 -3.4584 0.9834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03788680 > 31.6206 > 5.59922e-05 > 1 > ZINC03788680-1597 $$$$ ZINC03789231 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -9.5237 2.2028 0.3505 C 0 0 0 0 0 0 -8.7335 3.1939 -0.2899 O 0 0 0 0 0 0 -7.3645 3.0482 -0.2741 C 0 0 0 0 0 0 -6.6135 4.0255 -0.9546 C 0 0 0 0 0 0 -5.2078 3.9605 -0.9941 C 0 0 0 0 0 0 -4.5254 2.9094 -0.3464 C 0 0 0 0 0 0 -5.2728 1.9260 0.3391 C 0 0 0 0 0 0 -6.6796 1.9921 0.3751 C 0 0 0 0 0 0 -3.0058 2.8564 -0.3824 C 0 0 1 0 0 0 -2.6679 3.6134 -1.0923 H 0 0 0 0 0 0 -2.4091 3.1618 1.0064 C 0 0 0 0 0 0 -0.8706 3.1383 1.0798 C 0 0 0 0 0 0 0.2201 1.3643 -0.2944 C 0 0 0 0 0 0 -0.7504 1.6026 -1.4665 C 0 0 0 0 0 0 -2.4719 1.2330 -1.0183 S 0 0 0 0 0 0 0.5350 1.4076 2.1824 C 0 0 0 0 0 0 0.7070 -0.1088 2.4098 C 0 0 0 0 0 0 1.4846 -0.4154 3.7005 C 0 0 0 0 0 0 1.6751 -1.9198 3.9516 C 0 0 0 0 0 0 2.4432 -2.1729 5.2329 C 0 0 0 0 0 0 3.8476 -2.2449 5.2264 C 0 0 0 0 0 0 4.5157 -2.4647 6.4451 C 0 0 0 0 0 0 3.8726 -2.5983 7.6197 N 0 0 0 0 0 0 2.5285 -2.5303 7.6235 C 0 0 0 0 0 0 1.7690 -2.3135 6.4590 C 0 0 0 0 0 0 -9.3670 1.2189 -0.0937 H 0 0 0 0 0 0 -9.3143 2.1553 1.4199 H 0 0 0 0 0 0 -10.5782 2.4524 0.2328 H 0 0 0 0 0 0 -7.1290 4.8333 -1.4546 H 0 0 0 0 0 0 -4.6666 4.7274 -1.5289 H 0 0 0 0 0 0 -4.7766 1.1059 0.8359 H 0 0 0 0 0 0 -7.2142 1.2188 0.9054 H 0 0 0 0 0 0 -2.7507 4.1568 1.2990 H 0 0 0 0 0 0 -2.8270 2.4854 1.7536 H 0 0 0 0 0 0 -0.4333 3.7602 0.2965 H 0 0 0 0 0 0 -0.5787 3.6223 2.0135 H 0 0 0 0 0 0 0.4615 0.3016 -0.2904 H 0 0 0 0 0 0 1.1592 1.8914 -0.4730 H 0 0 0 0 0 0 -0.6837 2.6261 -1.8379 H 0 0 0 0 0 0 -0.4667 0.9661 -2.3067 H 0 0 0 0 0 0 1.5067 1.8901 2.0588 H 0 0 0 0 0 0 0.1000 1.8223 3.0942 H 0 0 0 0 0 0 -0.2702 -0.5922 2.4631 H 0 0 0 0 0 0 1.2392 -0.5695 1.5772 H 0 0 0 0 0 0 2.4656 0.0617 3.6631 H 0 0 0 0 0 0 0.9676 0.0196 4.5577 H 0 0 0 0 0 0 0.7096 -2.4241 4.0134 H 0 0 0 0 0 0 2.2112 -2.3830 3.1218 H 0 0 0 0 0 0 4.4171 -2.1428 4.3147 H 0 0 0 0 0 0 5.5934 -2.5282 6.4768 H 0 0 0 0 0 0 2.0437 -2.6454 8.5817 H 0 0 0 0 0 0 0.6922 -2.2658 6.5235 H 0 0 0 0 0 0 -0.3504 1.7408 1.0307 N 0 3 1 0 0 0 -1.1727 1.1566 1.1270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03789231 > 9_R_15_6_11_10 > 53_S_13_12_16_54 > 17.1027 > 9.60122e-05 > 1 > 9_R_15_6_11_10 > 53_S_13_12_16_54 > 9_R_15_6_11_10 > 53_S_13_12_16_54 > ZINC03789231-1598 $$$$ ZINC03789248 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -9.5285 2.1908 0.3041 C 0 0 0 0 0 0 -8.7349 3.1955 -0.3105 O 0 0 0 0 0 0 -7.3659 3.0498 -0.2892 C 0 0 0 0 0 0 -6.6112 4.0385 -0.9489 C 0 0 0 0 0 0 -5.2053 3.9743 -0.9814 C 0 0 0 0 0 0 -4.5264 2.9127 -0.3473 C 0 0 0 0 0 0 -5.2776 1.9180 0.3176 C 0 0 0 0 0 0 -6.6845 1.9833 0.3464 C 0 0 0 0 0 0 -3.0066 2.8608 -0.3750 C 0 0 1 0 0 0 -2.6648 3.6241 -1.0762 H 0 0 0 0 0 0 -2.4191 3.1536 1.0201 C 0 0 0 0 0 0 -0.8811 3.1333 1.1021 C 0 0 0 0 0 0 0.2189 1.3637 -0.2731 C 0 0 0 0 0 0 -0.7415 1.6159 -1.4506 C 0 0 0 0 0 0 -2.4670 1.2439 -1.0214 S 0 0 0 0 0 0 0.5268 1.4072 2.2073 C 0 0 0 0 0 0 0.7275 -0.1061 2.4079 C 0 0 0 0 0 0 1.4819 -0.4464 3.7109 C 0 0 0 0 0 0 1.6852 -1.9568 3.9108 C 0 0 0 0 0 0 1.2534 -2.7301 3.0571 O 0 0 0 0 0 0 2.3969 -2.4097 5.1326 C 0 0 0 0 0 0 2.6036 -3.7865 5.3602 C 0 0 0 0 0 0 3.2804 -4.1932 6.5244 C 0 0 0 0 0 0 3.7287 -3.2116 7.4232 C 0 0 0 0 0 0 3.5376 -1.8942 7.2172 N 0 0 0 0 0 0 2.8897 -1.5107 6.1018 C 0 0 0 0 0 0 -9.3666 1.2160 -0.1581 H 0 0 0 0 0 0 -9.3273 2.1226 1.3740 H 0 0 0 0 0 0 -10.5825 2.4411 0.1830 H 0 0 0 0 0 0 -7.1240 4.8543 -1.4384 H 0 0 0 0 0 0 -4.6611 4.7499 -1.5003 H 0 0 0 0 0 0 -4.7840 1.0897 0.8034 H 0 0 0 0 0 0 -7.2218 1.2009 0.8605 H 0 0 0 0 0 0 -2.7649 4.1449 1.3201 H 0 0 0 0 0 0 -2.8402 2.4687 1.7579 H 0 0 0 0 0 0 -0.4401 3.7599 0.3248 H 0 0 0 0 0 0 -0.5967 3.6135 2.0401 H 0 0 0 0 0 0 0.4493 0.2984 -0.2748 H 0 0 0 0 0 0 1.1639 1.8829 -0.4435 H 0 0 0 0 0 0 -0.6700 2.6426 -1.8119 H 0 0 0 0 0 0 -0.4519 0.9866 -2.2943 H 0 0 0 0 0 0 1.4895 1.9111 2.0995 H 0 0 0 0 0 0 0.0735 1.7979 3.1207 H 0 0 0 0 0 0 -0.2419 -0.6089 2.4202 H 0 0 0 0 0 0 1.2867 -0.5323 1.5739 H 0 0 0 0 0 0 2.4617 0.0321 3.7083 H 0 0 0 0 0 0 0.9335 -0.0600 4.5706 H 0 0 0 0 0 0 2.2511 -4.5279 4.6568 H 0 0 0 0 0 0 3.4546 -5.2401 6.7280 H 0 0 0 0 0 0 4.2517 -3.4893 8.3266 H 0 0 0 0 0 0 2.7696 -0.4429 5.9964 H 0 0 0 0 0 0 -0.3556 1.7378 1.0516 N 0 3 1 0 0 0 -1.1752 1.1484 1.1427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03789248 > 9_R_15_6_11_10 > 52_S_13_12_16_53 > 17.1635 > 8.10121e-05 > 1 > 9_R_15_6_11_10 > 52_S_13_12_16_53 > 9_R_15_6_11_10 > 52_S_13_12_16_53 > ZINC03789248-1599 $$$$ ZINC03789363 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.0161 9.1783 3.1574 C 0 0 0 0 0 0 -3.2209 7.7188 2.7340 C 0 0 0 0 0 0 -3.8559 7.6036 1.3290 C 0 0 0 0 0 0 -5.1867 5.5215 1.5520 C 0 0 0 0 0 0 -6.4525 5.5594 0.6805 C 0 0 2 0 0 0 -6.7906 6.5917 0.5705 H 0 0 0 0 0 0 -7.6039 4.7006 1.2368 C 0 0 0 0 0 0 -8.7268 4.8292 0.3761 O 0 0 0 0 0 0 -8.4394 4.6697 -0.9600 C 0 0 0 0 0 0 -9.4905 4.4052 -1.8579 C 0 0 0 0 0 0 -9.2215 4.2182 -3.2274 C 0 0 0 0 0 0 -7.8985 4.2965 -3.7032 C 0 0 0 0 0 0 -6.8436 4.5742 -2.8125 C 0 0 0 0 0 0 -7.1082 4.7763 -1.4436 C 0 0 0 0 0 0 -6.0622 5.0664 -0.5965 O 0 0 0 0 0 0 -2.8126 5.3578 0.7168 C 0 0 2 0 0 0 -2.5303 5.0108 1.7130 H 0 0 0 0 0 0 -1.5922 6.1142 0.1283 C 0 0 0 0 0 0 -0.3185 5.2522 0.1321 C 0 0 0 0 0 0 -0.5525 3.8239 -0.3226 C 0 0 0 0 0 0 0.5439 2.9894 -0.6201 C 0 0 0 0 0 0 0.2959 1.6681 -1.0240 C 0 0 0 0 0 0 -1.0340 1.2268 -1.1159 C 0 0 0 0 0 0 -2.0877 2.0196 -0.8312 N 0 0 0 0 0 0 -1.8485 3.2836 -0.4443 C 0 0 0 0 0 0 -3.0842 4.1156 -0.1687 C 0 0 0 0 0 0 -2.3516 9.7064 2.4721 H 0 0 0 0 0 0 -3.9605 9.7231 3.1938 H 0 0 0 0 0 0 -2.5696 9.2361 4.1515 H 0 0 0 0 0 0 -3.8419 7.2307 3.4852 H 0 0 0 0 0 0 -2.2555 7.2143 2.7728 H 0 0 0 0 0 0 -3.2631 8.1596 0.6014 H 0 0 0 0 0 0 -4.8235 8.1090 1.3328 H 0 0 0 0 0 0 -4.9481 4.4864 1.7946 H 0 0 0 0 0 0 -5.4054 5.9835 2.5148 H 0 0 0 0 0 0 -7.3152 3.6509 1.3137 H 0 0 0 0 0 0 -7.8879 5.0339 2.2353 H 0 0 0 0 0 0 -10.5059 4.3331 -1.4945 H 0 0 0 0 0 0 -10.0312 4.0066 -3.9122 H 0 0 0 0 0 0 -7.6952 4.1435 -4.7541 H 0 0 0 0 0 0 -5.8333 4.6334 -3.1897 H 0 0 0 0 0 0 -1.8129 6.4108 -0.8987 H 0 0 0 0 0 0 -1.3528 7.0302 0.6664 H 0 0 0 0 0 0 0.0950 5.2108 1.1413 H 0 0 0 0 0 0 0.4472 5.7127 -0.4949 H 0 0 0 0 0 0 1.5585 3.3524 -0.5391 H 0 0 0 0 0 0 1.1101 0.9986 -1.2611 H 0 0 0 0 0 0 -1.2587 0.2162 -1.4239 H 0 0 0 0 0 0 -3.4805 4.4182 -1.1388 H 0 0 0 0 0 0 -3.8284 3.4535 0.2730 H 0 0 0 0 0 0 -4.0502 6.2005 0.8560 N 0 3 2 0 0 0 -4.3798 6.2897 -0.0994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03789363 > 5_R_15_7_4_6 > 16_R_51_26_18_17 > 51_R_16_4_3_52 > 22.5782 > 0.000116327 > 1 > 5_R_15_7_4_6 > 16_R_51_26_18_17 > 51_R_16_4_3_52 > 5_R_15_7_4_6 > 16_R_51_26_18_17 > 51_R_16_4_3_52 > ZINC03789363-1600 $$$$ ZINC03789655 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -11.4458 1.6523 2.7376 C 0 0 0 0 0 0 -10.0179 3.2636 1.4814 C 0 0 2 0 0 0 -10.3741 4.0114 2.1930 H 0 0 0 0 0 0 -10.8292 3.2905 0.1711 C 0 0 0 0 0 0 -10.8390 1.8252 -0.3036 C 0 0 0 0 0 0 -10.0276 1.0702 0.7678 C 0 0 1 0 0 0 -10.3951 0.0515 0.9075 H 0 0 0 0 0 0 -8.5183 1.0336 0.4175 C 0 0 0 0 0 0 -7.9317 2.4536 0.1978 C 0 0 0 0 0 0 -8.5096 3.4769 1.2192 C 0 0 0 0 0 0 -6.4707 2.4179 0.2493 N 0 0 0 0 0 0 -5.6690 3.4143 -0.1794 C 0 0 0 0 0 0 -6.1680 4.4511 -0.6103 O 0 0 0 0 0 0 -4.2338 3.1388 -0.0293 C 0 0 0 0 0 0 -3.7844 1.8604 -0.1031 C 0 0 0 0 0 0 -2.4566 1.4503 0.0032 N 0 0 0 0 0 0 -1.4772 2.3620 0.2708 C 0 0 0 0 0 0 -0.1328 1.9743 0.5066 C 0 0 0 0 0 0 0.8649 2.9331 0.7633 C 0 0 0 0 0 0 0.5394 4.2988 0.7952 C 0 0 0 0 0 0 -0.7903 4.7022 0.5831 C 0 0 0 0 0 0 -1.8012 3.7464 0.3285 C 0 0 0 0 0 0 -3.2111 4.2076 0.1515 C 0 0 0 0 0 0 -3.4984 5.4056 0.2080 O 0 0 0 0 0 0 -2.1894 0.0187 -0.1807 C 0 0 0 0 0 0 -2.3953 -0.8451 1.0570 C 0 0 0 0 0 0 -2.6462 -2.2244 0.8964 C 0 0 0 0 0 0 -2.8330 -3.0509 2.0216 C 0 0 0 0 0 0 -2.7668 -2.5035 3.3168 C 0 0 0 0 0 0 -2.5119 -1.1294 3.4859 C 0 0 0 0 0 0 -2.3259 -0.3028 2.3608 C 0 0 0 0 0 0 -11.5033 0.6177 3.0789 H 0 0 0 0 0 0 -11.4936 2.2925 3.6198 H 0 0 0 0 0 0 -12.3291 1.8543 2.1297 H 0 0 0 0 0 0 -11.8498 3.6305 0.3560 H 0 0 0 0 0 0 -10.4009 3.9688 -0.5698 H 0 0 0 0 0 0 -10.4221 1.7077 -1.3058 H 0 0 0 0 0 0 -11.8647 1.4540 -0.3436 H 0 0 0 0 0 0 -8.3566 0.4286 -0.4771 H 0 0 0 0 0 0 -7.9807 0.5247 1.2198 H 0 0 0 0 0 0 -8.2156 2.7794 -0.8063 H 0 0 0 0 0 0 -7.9656 3.4124 2.1632 H 0 0 0 0 0 0 -8.3437 4.4942 0.8579 H 0 0 0 0 0 0 -6.0049 1.5979 0.6091 H 0 0 0 0 0 0 -4.4554 1.0314 -0.2752 H 0 0 0 0 0 0 0.1713 0.9397 0.5123 H 0 0 0 0 0 0 1.8839 2.6184 0.9381 H 0 0 0 0 0 0 1.3056 5.0363 0.9908 H 0 0 0 0 0 0 -1.0336 5.7553 0.6229 H 0 0 0 0 0 0 -2.8516 -0.3562 -0.9626 H 0 0 0 0 0 0 -1.1921 -0.1588 -0.5814 H 0 0 0 0 0 0 -2.6883 -2.6584 -0.0925 H 0 0 0 0 0 0 -3.0164 -4.1082 1.8920 H 0 0 0 0 0 0 -2.8989 -3.1397 4.1805 H 0 0 0 0 0 0 -2.4471 -0.7107 4.4802 H 0 0 0 0 0 0 -2.1196 0.7473 2.5094 H 0 0 0 0 0 0 -10.1852 1.8872 1.9899 N 0 3 0 0 0 0 -9.4276 1.6825 2.6276 H 0 0 0 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 57 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 2 57 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 57 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03789655 > 2_R_57_10_4_3 > 6_S_57_8_5_7 > 102.851 > 0.000157567 > 1 > 2_R_57_10_4_3 > 6_S_57_8_5_7 > 2_R_57_10_4_3 > 6_S_57_8_5_7 > ZINC03789655-1601 $$$$ ZINC03789744 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.6248 0.2770 1.7093 C 0 0 0 0 0 0 6.8461 1.4929 2.3795 C 0 0 0 0 0 0 5.7876 2.1358 3.0481 C 0 0 0 0 0 0 4.4900 1.5668 3.0505 C 0 0 0 0 0 0 4.2748 0.3417 2.3750 C 0 0 0 0 0 0 5.3418 -0.2992 1.7083 C 0 0 0 0 0 0 2.8972 -0.3029 2.3724 C 0 0 0 0 0 0 0.9552 -0.8588 0.9627 C 0 0 0 0 0 0 0.2167 -0.5586 -0.3532 C 0 0 0 0 0 0 -0.2383 0.9049 -0.4066 C 0 0 0 0 0 0 0.9597 1.8349 -0.1789 C 0 0 0 0 0 0 1.6975 1.4914 1.1277 C 0 0 0 0 0 0 3.3989 2.1445 3.6625 O 0 0 0 0 0 0 3.5641 3.3962 4.3190 C 0 0 0 0 0 0 2.2422 3.8804 4.8814 C 0 0 0 0 0 0 1.7403 5.1541 4.5435 C 0 0 0 0 0 0 0.5088 5.5923 5.0710 C 0 0 0 0 0 0 -0.2376 4.7679 5.9456 C 0 0 0 0 0 0 0.2794 3.4956 6.2854 C 0 0 0 0 0 0 1.5102 3.0554 5.7589 C 0 0 0 0 0 0 -1.5335 5.2244 6.4903 N 0 3 0 0 0 0 -2.1543 4.4570 7.2183 O 0 0 0 0 0 0 -1.9320 6.3398 6.1730 O 0 5 0 0 0 0 7.4456 -0.2156 1.2053 H 0 0 0 0 0 0 7.8343 1.9324 2.3861 H 0 0 0 0 0 0 6.0053 3.0655 3.5531 H 0 0 0 0 0 0 5.1971 -1.2432 1.2017 H 0 0 0 0 0 0 2.3455 -0.0482 3.2793 H 0 0 0 0 0 0 3.0431 -1.3838 2.4109 H 0 0 0 0 0 0 0.2647 -0.7691 1.8040 H 0 0 0 0 0 0 1.2981 -1.8951 0.9491 H 0 0 0 0 0 0 -0.6487 -1.2168 -0.4531 H 0 0 0 0 0 0 0.8612 -0.7775 -1.2066 H 0 0 0 0 0 0 -0.7063 1.1206 -1.3691 H 0 0 0 0 0 0 -1.0022 1.0874 0.3517 H 0 0 0 0 0 0 1.6458 1.7660 -1.0251 H 0 0 0 0 0 0 0.6210 2.8724 -0.1516 H 0 0 0 0 0 0 1.0642 1.7171 1.9882 H 0 0 0 0 0 0 2.5689 2.1421 1.2021 H 0 0 0 0 0 0 4.2744 3.3015 5.1422 H 0 0 0 0 0 0 3.9548 4.1396 3.6219 H 0 0 0 0 0 0 2.2948 5.8047 3.8818 H 0 0 0 0 0 0 0.1352 6.5715 4.8048 H 0 0 0 0 0 0 -0.2704 2.8545 6.9605 H 0 0 0 0 0 0 1.8952 2.0843 6.0358 H 0 0 0 0 0 0 2.1100 0.0587 1.1646 N 0 3 0 0 0 0 2.7344 -0.0772 0.3822 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 46 47 1 0 0 0 M CHG 3 21 1 23 -1 46 1 M END > ZINC03789744 > 51.7424 > 7.6494e-05 > 1 > ZINC03789744-1602 $$$$ ZINC03789952 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -8.3857 -3.2674 -2.0479 C 0 0 0 0 0 0 -7.1139 -3.8493 -2.2059 C 0 0 0 0 0 0 -6.1541 -3.7356 -1.1821 C 0 0 0 0 0 0 -6.4635 -3.0336 0.0037 C 0 0 0 0 0 0 -7.7439 -2.4588 0.1622 C 0 0 0 0 0 0 -8.7014 -2.5753 -0.8637 C 0 0 0 0 0 0 -5.4269 -2.8903 1.1014 C 0 0 0 0 0 0 -4.1234 -1.2125 2.3578 C 0 0 0 0 0 0 -3.5911 0.2324 2.3589 C 0 0 0 0 0 0 -2.6490 0.4776 1.1685 C 0 0 0 0 0 0 -3.3964 0.1319 -0.1330 C 0 0 0 0 0 0 -3.9319 -1.3103 -0.1018 C 0 0 0 0 0 0 -2.0735 1.9145 1.1829 C 0 0 0 0 0 0 -1.1339 2.3063 0.0110 C 0 0 1 0 0 0 -1.6804 2.2550 -0.9301 H 0 0 0 0 0 0 -0.5595 3.7436 0.1632 C 0 0 0 0 0 0 0.9358 3.5763 0.0724 C 0 0 0 0 0 0 1.9044 4.6010 0.1502 C 0 0 0 0 0 0 3.2487 4.1943 0.0422 C 0 0 0 0 0 0 3.6073 2.8657 -0.1308 C 0 0 0 0 0 0 2.6507 1.8359 -0.2099 C 0 0 0 0 0 0 1.3023 2.2375 -0.1016 C 0 0 0 0 0 0 0.1051 1.4034 -0.1507 C 0 0 0 0 0 0 0.0444 0.1844 -0.3119 O 0 0 0 0 0 0 4.9582 2.7680 -0.2028 O 0 0 0 0 0 0 5.4481 4.0787 -0.0739 C 0 0 0 0 0 0 4.3664 4.9617 0.0829 O 0 0 0 0 0 0 -9.1240 -3.3611 -2.8329 H 0 0 0 0 0 0 -6.8806 -4.3894 -3.1137 H 0 0 0 0 0 0 -5.1861 -4.1972 -1.3213 H 0 0 0 0 0 0 -8.0144 -1.9342 1.0679 H 0 0 0 0 0 0 -9.6851 -2.1415 -0.7439 H 0 0 0 0 0 0 -4.6622 -3.6645 1.0117 H 0 0 0 0 0 0 -5.9292 -3.0629 2.0552 H 0 0 0 0 0 0 -3.3002 -1.9112 2.5215 H 0 0 0 0 0 0 -4.8123 -1.3396 3.1950 H 0 0 0 0 0 0 -3.0614 0.4217 3.2948 H 0 0 0 0 0 0 -4.4219 0.9401 2.3347 H 0 0 0 0 0 0 -1.8183 -0.2203 1.2824 H 0 0 0 0 0 0 -4.2131 0.8367 -0.2992 H 0 0 0 0 0 0 -2.7299 0.2328 -0.9910 H 0 0 0 0 0 0 -3.0971 -2.0141 -0.0850 H 0 0 0 0 0 0 -4.4782 -1.4974 -1.0273 H 0 0 0 0 0 0 -1.5327 2.0615 2.1200 H 0 0 0 0 0 0 -2.8976 2.6288 1.2069 H 0 0 0 0 0 0 -0.8178 4.1998 1.1197 H 0 0 0 0 0 0 -0.9116 4.4008 -0.6330 H 0 0 0 0 0 0 1.6407 5.6400 0.2847 H 0 0 0 0 0 0 2.9337 0.8024 -0.3469 H 0 0 0 0 0 0 6.0135 4.3477 -0.9672 H 0 0 0 0 0 0 6.1020 4.1418 0.7969 H 0 0 0 0 0 0 -4.8100 -1.5398 1.0794 N 0 3 0 0 0 0 -5.5830 -0.8957 0.9867 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03789952 > 14_S_23_16_13_15 > 72.4487 > 8.73063e-05 > 1 > 14_S_23_16_13_15 > 14_S_23_16_13_15 > ZINC03789952-1603 $$$$ ZINC03790292 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.5230 3.5879 -0.2761 C 0 0 0 0 0 0 1.2682 2.1219 -0.2105 C 0 0 0 0 0 0 0.0267 1.6214 -0.2201 N 0 0 0 0 0 0 0.0749 0.2347 -0.1510 C 0 0 0 0 0 0 -1.0255 -0.6471 -0.1385 C 0 0 0 0 0 0 -0.8480 -2.0440 -0.0650 C 0 0 0 0 0 0 0.4519 -2.6011 -0.0007 C 0 0 0 0 0 0 1.5656 -1.7316 -0.0121 C 0 0 0 0 0 0 1.3762 -0.3388 -0.0860 C 0 0 0 0 0 0 2.5834 0.9422 -0.1152 S 0 0 0 0 0 0 0.6917 -4.0710 0.0794 C 0 0 0 0 0 0 1.8194 -4.5592 0.1435 O 0 0 0 0 0 0 -0.5343 -4.9969 0.0895 C 0 0 0 0 0 0 -0.1681 -6.4965 0.1247 C 0 0 0 0 0 0 -1.3816 -7.4468 0.1068 C 0 0 0 0 0 0 -2.2197 -7.3557 1.3969 C 0 0 0 0 0 0 -3.3804 -8.3676 1.4004 C 0 0 0 0 0 0 -2.1116 -9.8835 -0.0699 C 0 0 0 0 0 0 -0.9258 -8.9039 -0.0926 C 0 0 0 0 0 0 -3.9536 -10.7875 1.3024 C 0 0 0 0 0 0 -4.4497 -10.9070 2.7305 C 0 0 0 0 0 0 -3.6779 -11.5980 3.6905 C 0 0 0 0 0 0 -4.1279 -11.6937 5.0213 C 0 0 0 0 0 0 -5.3495 -11.1040 5.3970 C 0 0 0 0 0 0 -6.1261 -10.4227 4.4412 C 0 0 0 0 0 0 -5.6797 -10.3252 3.1094 C 0 0 0 0 0 0 1.0578 4.0864 0.5743 H 0 0 0 0 0 0 2.5939 3.7902 -0.2573 H 0 0 0 0 0 0 1.1055 3.9987 -1.1954 H 0 0 0 0 0 0 -2.0153 -0.2194 -0.1883 H 0 0 0 0 0 0 -1.7283 -2.6689 -0.0595 H 0 0 0 0 0 0 2.5711 -2.1279 0.0354 H 0 0 0 0 0 0 -1.1381 -4.7342 0.9571 H 0 0 0 0 0 0 -1.1275 -4.7845 -0.7998 H 0 0 0 0 0 0 0.4647 -6.7105 -0.7393 H 0 0 0 0 0 0 0.4519 -6.7005 1.0001 H 0 0 0 0 0 0 -2.0123 -7.1703 -0.7409 H 0 0 0 0 0 0 -1.5823 -7.5213 2.2677 H 0 0 0 0 0 0 -2.6271 -6.3501 1.5121 H 0 0 0 0 0 0 -4.1025 -8.1098 0.6233 H 0 0 0 0 0 0 -3.9058 -8.2871 2.3532 H 0 0 0 0 0 0 -2.7635 -9.7005 -0.9266 H 0 0 0 0 0 0 -1.7333 -10.9020 -0.1763 H 0 0 0 0 0 0 -0.3965 -8.9989 -1.0430 H 0 0 0 0 0 0 -0.2031 -9.1771 0.6789 H 0 0 0 0 0 0 -4.7804 -10.5613 0.6262 H 0 0 0 0 0 0 -3.5690 -11.7644 1.0031 H 0 0 0 0 0 0 -2.7429 -12.0706 3.4235 H 0 0 0 0 0 0 -3.5423 -12.2267 5.7584 H 0 0 0 0 0 0 -5.6967 -11.1833 6.4184 H 0 0 0 0 0 0 -7.0695 -9.9814 4.7335 H 0 0 0 0 0 0 -6.2965 -9.8045 2.3899 H 0 0 0 0 0 0 -2.8893 -9.7578 1.1906 N 0 3 0 0 0 0 -2.2513 -9.9516 1.9504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 53 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03790292 > 44.8313 > 0.000101953 > 1 > ZINC03790292-1604 $$$$ ZINC03790326 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -10.3609 9.5100 5.5252 C 0 0 0 0 0 0 -9.5224 10.1324 4.5815 C 0 0 0 0 0 0 -9.5194 9.6944 3.2434 C 0 0 0 0 0 0 -10.3544 8.6268 2.8459 C 0 0 0 0 0 0 -11.2012 8.0110 3.7939 C 0 0 0 0 0 0 -11.2017 8.4522 5.1311 C 0 0 0 0 0 0 -10.3404 8.1368 1.4108 C 0 0 0 0 0 0 -9.8558 6.1601 0.0139 C 0 0 0 0 0 0 -9.1548 4.7914 -0.0270 C 0 0 0 0 0 0 -7.6340 4.9217 0.1740 C 0 0 0 0 0 0 -7.3653 5.7011 1.4760 C 0 0 0 0 0 0 -8.1023 7.0526 1.4973 C 0 0 0 0 0 0 -6.9616 3.5348 0.1675 C 0 0 0 0 0 0 -5.4188 3.5845 0.1466 C 0 0 0 0 0 0 -4.7589 2.2011 0.0895 C 0 0 0 0 0 0 -5.4497 1.1826 0.1105 O 0 0 0 0 0 0 -3.3018 2.1412 0.0178 C 0 0 0 0 0 0 -2.4804 1.0385 -0.0442 C 0 0 0 0 0 0 -1.1385 1.5360 -0.0985 C 0 0 0 0 0 0 0.1636 0.9917 -0.1726 C 0 0 0 0 0 0 1.2977 1.8336 -0.2098 C 0 0 0 0 0 0 1.1526 3.2369 -0.1735 C 0 0 0 0 0 0 -0.1340 3.8058 -0.0995 C 0 0 0 0 0 0 -1.2454 2.9494 -0.0638 C 0 0 0 0 0 0 -2.5753 3.3080 0.0084 O 0 0 0 0 0 0 -10.3665 9.8516 6.5515 H 0 0 0 0 0 0 -8.8868 10.9522 4.8880 H 0 0 0 0 0 0 -8.8735 10.1924 2.5335 H 0 0 0 0 0 0 -11.8654 7.2057 3.5128 H 0 0 0 0 0 0 -11.8526 7.9868 5.8590 H 0 0 0 0 0 0 -9.9381 8.9044 0.7466 H 0 0 0 0 0 0 -11.3765 7.9775 1.1057 H 0 0 0 0 0 0 -9.5364 6.7684 -0.8348 H 0 0 0 0 0 0 -10.9319 6.0117 -0.0946 H 0 0 0 0 0 0 -9.3610 4.3077 -0.9840 H 0 0 0 0 0 0 -9.5766 4.1340 0.7359 H 0 0 0 0 0 0 -7.2297 5.4931 -0.6645 H 0 0 0 0 0 0 -7.6648 5.1018 2.3381 H 0 0 0 0 0 0 -6.2956 5.8810 1.5943 H 0 0 0 0 0 0 -7.6937 7.7123 0.7294 H 0 0 0 0 0 0 -7.9110 7.5353 2.4569 H 0 0 0 0 0 0 -7.2962 2.9802 -0.7119 H 0 0 0 0 0 0 -7.2964 2.9519 1.0280 H 0 0 0 0 0 0 -5.0367 4.0880 1.0337 H 0 0 0 0 0 0 -5.0719 4.1533 -0.7160 H 0 0 0 0 0 0 -2.7915 0.0041 -0.0512 H 0 0 0 0 0 0 0.2914 -0.0803 -0.2016 H 0 0 0 0 0 0 2.2872 1.3991 -0.2670 H 0 0 0 0 0 0 2.0284 3.8715 -0.2031 H 0 0 0 0 0 0 -0.2675 4.8757 -0.0714 H 0 0 0 0 0 0 -9.5656 6.8763 1.2838 N 0 3 0 0 0 0 -9.8932 6.2859 2.0360 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03790326 > 47.4229 > 6.07788e-05 > 1 > ZINC03790326-1605 $$$$ ZINC03790429 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.2714 3.8372 4.7733 C 0 0 0 0 0 0 -0.1896 3.8560 4.3550 C 0 0 0 0 0 0 -0.6411 3.9331 3.0859 C 0 0 0 0 0 0 0.1652 3.9896 1.7935 C 0 0 2 0 0 0 1.2128 4.1761 2.0151 H 0 0 0 0 0 0 -0.2439 5.1878 0.9430 C 0 0 0 0 0 0 -0.7220 6.4391 1.3833 C 0 0 0 0 0 0 -1.0398 7.4287 0.4355 C 0 0 0 0 0 0 -0.8733 7.1584 -0.9371 C 0 0 0 0 0 0 -0.3960 5.9327 -1.3654 C 0 0 0 0 0 0 -0.0773 4.9523 -0.4379 C 0 0 0 0 0 0 0.3670 3.8521 -1.2111 C 0 0 0 0 0 0 0.3266 4.1434 -2.5495 C 0 0 0 0 0 0 -0.1538 5.4426 -2.6161 N 0 0 0 0 0 0 -0.2976 5.9611 -3.4724 H 0 0 0 0 0 0 0.7760 2.6874 -0.3538 C 0 0 0 0 0 0 0.0520 2.6422 1.0185 C 0 0 1 0 0 0 -1.0109 2.5375 0.7869 H 0 0 0 0 0 0 -0.2961 0.1999 1.5203 C 0 0 0 0 0 0 -1.5616 0.1367 2.3696 C 0 0 0 0 0 0 -1.7373 0.9398 3.2859 O 0 0 0 0 0 0 -2.3854 -0.8444 2.0091 O 0 0 0 0 0 0 -3.6032 -1.0266 2.7159 C 0 0 0 0 0 0 1.8254 1.3336 2.3258 C 0 0 0 0 0 0 2.7392 0.6169 1.3201 C 0 0 0 0 0 0 2.3010 0.0537 0.3182 O 0 0 0 0 0 0 4.0223 0.6832 1.6745 O 0 0 0 0 0 0 5.0055 0.0724 0.8521 C 0 0 0 0 0 0 -1.1575 3.7685 5.5178 C 0 0 0 0 0 0 1.9729 4.0686 3.9763 H 0 0 0 0 0 0 1.4332 4.5871 5.5494 H 0 0 0 0 0 0 1.5343 2.8684 5.1989 H 0 0 0 0 0 0 -1.7130 3.9521 2.9341 H 0 0 0 0 0 0 -0.8436 6.6513 2.4371 H 0 0 0 0 0 0 -1.4080 8.3936 0.7585 H 0 0 0 0 0 0 -1.1197 7.9235 -1.6588 H 0 0 0 0 0 0 0.5918 3.5679 -3.4280 H 0 0 0 0 0 0 0.5989 1.7620 -0.9028 H 0 0 0 0 0 0 1.8535 2.7530 -0.2075 H 0 0 0 0 0 0 -0.5378 0.1517 0.4577 H 0 0 0 0 0 0 0.3061 -0.6753 1.7660 H 0 0 0 0 0 0 -3.4159 -1.2369 3.7699 H 0 0 0 0 0 0 -4.2325 -0.1382 2.6461 H 0 0 0 0 0 0 -4.1558 -1.8671 2.2957 H 0 0 0 0 0 0 2.2531 2.3088 2.5513 H 0 0 0 0 0 0 1.8451 0.7632 3.2551 H 0 0 0 0 0 0 4.8302 -1.0009 0.7647 H 0 0 0 0 0 0 5.0025 0.5068 -0.1487 H 0 0 0 0 0 0 5.9960 0.2200 1.2827 H 0 0 0 0 0 0 -0.9920 2.8533 6.0874 H 0 0 0 0 0 0 -1.0209 4.6160 6.1910 H 0 0 0 0 0 0 -2.1970 3.7722 5.1869 H 0 0 0 0 0 0 0.4053 1.4653 1.8725 N 0 3 0 0 0 0 -0.0938 1.6899 2.7306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03790429 > 4_R_17_6_3_5 > 17_R_53_4_16_18 > 3.49202 > 9.69855e-05 > 1 > 4_R_17_6_3_5 > 17_R_53_4_16_18 > 4_R_17_6_3_5 > 17_R_53_4_16_18 > ZINC03790429-1606 $$$$ ZINC03790716 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.3070 1.6601 0.0177 C 0 0 0 0 0 0 0.1305 0.1458 0.1562 C 0 0 0 0 0 0 0.6384 -0.4920 -1.0050 O 0 0 0 0 0 0 0.5846 -1.8233 -1.0953 C 0 0 0 0 0 0 0.1245 -2.5887 -0.2489 O 0 0 0 0 0 0 1.1734 -2.3416 -2.4079 C 0 0 0 0 0 0 1.1213 -3.8778 -2.5176 C 0 0 0 0 0 0 1.7083 -4.4008 -3.8391 C 0 0 0 0 0 0 0.4175 -6.5393 -3.8507 C 0 0 0 0 0 0 0.4572 -8.0075 -4.3215 C 0 0 0 0 0 0 1.7823 -8.6148 -4.1916 N 0 0 0 0 0 0 1.8582 -9.9268 -3.9010 C 0 0 0 0 0 0 1.7917 -10.3581 -2.5604 C 0 0 0 0 0 0 1.8612 -11.7316 -2.2576 C 0 0 0 0 0 0 1.9918 -12.6756 -3.2940 C 0 0 0 0 0 0 2.0464 -12.2465 -4.6341 C 0 0 0 0 0 0 1.9735 -10.8713 -4.9408 C 0 0 0 0 0 0 2.0126 -10.4016 -6.3822 C 0 0 0 0 0 0 3.2823 -9.6276 -6.6944 C 0 0 0 0 0 0 4.0704 -10.0829 -7.7751 C 0 0 0 0 0 0 5.2838 -9.4538 -8.0996 C 0 0 0 0 0 0 5.7286 -8.3648 -7.3349 C 0 0 0 0 0 0 4.9505 -7.9005 -6.2596 C 0 0 0 0 0 0 3.7121 -8.5031 -5.9297 C 0 0 0 0 0 0 2.9357 -7.8928 -4.7505 C 0 0 1 0 0 0 3.6606 -7.9072 -3.9338 H 0 0 0 0 0 0 2.5905 -6.4063 -5.0070 C 0 0 0 0 0 0 1.3586 1.9256 -0.0927 H 0 0 0 0 0 0 -0.2301 2.0413 -0.8511 H 0 0 0 0 0 0 -0.0759 2.1764 0.8983 H 0 0 0 0 0 0 0.6595 -0.2149 1.0397 H 0 0 0 0 0 0 -0.9251 -0.0995 0.2833 H 0 0 0 0 0 0 0.6220 -1.8814 -3.2283 H 0 0 0 0 0 0 2.2023 -1.9875 -2.4776 H 0 0 0 0 0 0 1.6634 -4.3105 -1.6743 H 0 0 0 0 0 0 0.0822 -4.1944 -2.4120 H 0 0 0 0 0 0 1.1408 -4.0128 -4.6875 H 0 0 0 0 0 0 2.7217 -4.0076 -3.9412 H 0 0 0 0 0 0 0.0579 -6.5093 -2.8209 H 0 0 0 0 0 0 -0.3104 -5.9899 -4.4507 H 0 0 0 0 0 0 -0.2925 -8.5942 -3.7855 H 0 0 0 0 0 0 0.1718 -8.0554 -5.3737 H 0 0 0 0 0 0 1.6934 -9.6452 -1.7558 H 0 0 0 0 0 0 1.8168 -12.0636 -1.2301 H 0 0 0 0 0 0 2.0485 -13.7301 -3.0614 H 0 0 0 0 0 0 2.1446 -12.9792 -5.4225 H 0 0 0 0 0 0 1.9227 -11.2648 -7.0428 H 0 0 0 0 0 0 1.1454 -9.7781 -6.5955 H 0 0 0 0 0 0 3.7565 -10.9352 -8.3614 H 0 0 0 0 0 0 5.8804 -9.8185 -8.9243 H 0 0 0 0 0 0 6.6719 -7.8925 -7.5712 H 0 0 0 0 0 0 5.3343 -7.0725 -5.6830 H 0 0 0 0 0 0 2.0602 -6.2933 -5.9548 H 0 0 0 0 0 0 3.5089 -5.8247 -5.0933 H 0 0 0 0 0 0 1.7539 -5.8854 -3.8978 N 0 3 1 0 0 0 2.2283 -6.2192 -3.0697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03790716 > 25_S_11_27_24_26 > 55_S_27_9_8_56 > 47.531 > 9.53312e-05 > 1 > 25_S_11_27_24_26 > 55_S_27_9_8_56 > 25_S_11_27_24_26 > 55_S_27_9_8_56 > ZINC03790716-1607 $$$$ ZINC03790721 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.8255 1.9880 -6.2216 C 0 0 0 0 0 0 -0.3127 1.4623 -5.0081 O 0 0 0 0 0 0 -0.9334 1.7487 -3.8628 C 0 0 0 0 0 0 -1.9401 2.4452 -3.7399 O 0 0 0 0 0 0 -0.2526 1.1047 -2.6544 C 0 0 0 0 0 0 -0.9602 1.4364 -1.3261 C 0 0 0 0 0 0 -0.2801 0.7855 -0.1102 C 0 0 0 0 0 0 -2.3194 0.7709 1.3323 C 0 0 0 0 0 0 -2.8017 0.8301 2.7961 C 0 0 0 0 0 0 -2.0242 1.7585 3.6179 N 0 0 0 0 0 0 -2.6546 2.4168 4.6083 C 0 0 0 0 0 0 -3.3450 3.6146 4.3321 C 0 0 0 0 0 0 -4.0126 4.2980 5.3666 C 0 0 0 0 0 0 -3.9956 3.7826 6.6767 C 0 0 0 0 0 0 -3.3162 2.5801 6.9512 C 0 0 0 0 0 0 -2.6493 1.8913 5.9160 C 0 0 0 0 0 0 -1.9312 0.5861 6.1989 C 0 0 0 0 0 0 -0.4252 0.7206 6.0482 C 0 0 0 0 0 0 0.3734 0.3460 7.1520 C 0 0 0 0 0 0 1.7706 0.4853 7.1130 C 0 0 0 0 0 0 2.3849 1.0144 5.9679 C 0 0 0 0 0 0 1.6006 1.3868 4.8619 C 0 0 0 0 0 0 0.1928 1.2321 4.8690 C 0 0 0 0 0 0 -0.5575 1.6484 3.5925 C 0 0 1 0 0 0 -0.2314 2.6779 3.4299 H 0 0 0 0 0 0 -0.0817 0.8364 2.3642 C 0 0 0 0 0 0 -0.2082 1.6629 -7.0590 H 0 0 0 0 0 0 -1.8453 1.6420 -6.3960 H 0 0 0 0 0 0 -0.8276 3.0788 -6.2036 H 0 0 0 0 0 0 0.7832 1.4444 -2.6313 H 0 0 0 0 0 0 -0.2306 0.0265 -2.8160 H 0 0 0 0 0 0 -1.9991 1.1104 -1.3998 H 0 0 0 0 0 0 -0.9848 2.5208 -1.2005 H 0 0 0 0 0 0 -0.2951 -0.3024 -0.2029 H 0 0 0 0 0 0 0.7713 1.0797 -0.1096 H 0 0 0 0 0 0 -2.9406 1.4356 0.7298 H 0 0 0 0 0 0 -2.4749 -0.2374 0.9440 H 0 0 0 0 0 0 -3.8651 1.0780 2.8315 H 0 0 0 0 0 0 -2.7153 -0.1616 3.2433 H 0 0 0 0 0 0 -3.3647 4.0222 3.3326 H 0 0 0 0 0 0 -4.5370 5.2196 5.1580 H 0 0 0 0 0 0 -4.5055 4.3089 7.4719 H 0 0 0 0 0 0 -3.3109 2.1917 7.9597 H 0 0 0 0 0 0 -2.1828 0.2495 7.2054 H 0 0 0 0 0 0 -2.2949 -0.1929 5.5302 H 0 0 0 0 0 0 -0.0831 -0.0415 8.0521 H 0 0 0 0 0 0 2.3681 0.2022 7.9684 H 0 0 0 0 0 0 3.4583 1.1408 5.9444 H 0 0 0 0 0 0 2.1069 1.8073 4.0061 H 0 0 0 0 0 0 -0.1589 -0.2353 2.5591 H 0 0 0 0 0 0 0.9718 1.0424 2.1723 H 0 0 0 0 0 0 -0.8999 1.1916 1.1785 N 0 3 1 0 0 0 -0.9306 2.2018 1.2091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 24 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03790721 > 24_S_10_26_23_25 > 52_S_26_8_7_53 > 47.0946 > 9.99237e-05 > 1 > 24_S_10_26_23_25 > 52_S_26_8_7_53 > 24_S_10_26_23_25 > 52_S_26_8_7_53 > ZINC03790721-1608 $$$$ ZINC03790990 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.3700 -5.0965 0.8473 C 0 0 0 0 0 0 0.3638 -4.1430 -1.1806 C 0 0 0 0 0 0 1.1704 -2.6525 0.6335 C 0 0 0 0 0 0 1.5993 -1.4337 -0.2080 C 0 0 0 0 0 0 1.4626 -0.1987 0.5601 N 0 0 0 0 0 0 2.4237 0.1796 1.4476 C 0 0 0 0 0 0 3.3746 -0.5508 1.7152 O 0 0 0 0 0 0 2.1905 1.4958 2.0346 C 0 0 0 0 0 0 1.0742 2.2093 1.7564 C 0 0 0 0 0 0 0.0698 1.6432 0.8687 C 0 0 0 0 0 0 0.2907 0.4893 0.3265 N 0 0 0 0 0 0 -1.2190 2.2918 0.5696 C 0 0 0 0 0 0 -1.8749 3.2096 1.3494 C 0 0 0 0 0 0 -1.7082 3.8564 2.6095 C 0 0 0 0 0 0 -2.6580 4.7557 3.0427 C 0 0 0 0 0 0 -3.8013 5.0331 2.2541 C 0 0 0 0 0 0 -3.9839 4.4009 1.0452 C 0 0 0 0 0 0 -3.0471 3.5147 0.6146 N 0 0 0 0 0 0 -3.1247 2.8065 -0.5619 N 0 0 0 0 0 0 -2.0201 2.0934 -0.5916 C 0 0 0 0 0 0 -1.7672 1.2441 -1.7624 C 0 0 0 0 0 0 -0.6017 1.4181 -2.5400 C 0 0 0 0 0 0 -0.3604 0.5953 -3.6582 C 0 0 0 0 0 0 -1.2892 -0.4032 -4.0105 C 0 0 0 0 0 0 -2.4594 -0.5758 -3.2457 C 0 0 0 0 0 0 -2.6968 0.2471 -2.1266 C 0 0 0 0 0 0 0.4204 -5.1998 1.3759 H 0 0 0 0 0 0 1.5615 -6.0285 0.3129 H 0 0 0 0 0 0 2.1598 -4.9842 1.5925 H 0 0 0 0 0 0 0.4350 -3.3637 -1.9399 H 0 0 0 0 0 0 0.5358 -5.0942 -1.6874 H 0 0 0 0 0 0 -0.6594 -4.1482 -0.8002 H 0 0 0 0 0 0 1.7716 -2.6727 1.5446 H 0 0 0 0 0 0 0.1337 -2.5408 0.9578 H 0 0 0 0 0 0 1.0003 -1.3493 -1.1162 H 0 0 0 0 0 0 2.6327 -1.5409 -0.5453 H 0 0 0 0 0 0 2.9473 1.9141 2.6818 H 0 0 0 0 0 0 0.9558 3.1997 2.1643 H 0 0 0 0 0 0 -0.8496 3.6369 3.2319 H 0 0 0 0 0 0 -2.5299 5.2535 4.0014 H 0 0 0 0 0 0 -4.5453 5.7444 2.6047 H 0 0 0 0 0 0 -4.8390 4.5611 0.3970 H 0 0 0 0 0 0 0.1051 2.1922 -2.2775 H 0 0 0 0 0 0 0.5272 0.7455 -4.2563 H 0 0 0 0 0 0 -1.1169 -1.0185 -4.8823 H 0 0 0 0 0 0 -3.1868 -1.3234 -3.5286 H 0 0 0 0 0 0 -3.6026 0.1294 -1.5486 H 0 0 0 0 0 0 1.3454 -3.9423 -0.0842 N 0 3 0 0 0 0 2.2651 -3.9091 -0.5058 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 48 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03790990 > 48.224 > 8.12719e-05 > 1 > ZINC03790990-1609 $$$$ ZINC03792035 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.6387 3.3848 -0.5202 C 0 0 0 0 0 0 1.4979 1.8674 -0.4853 C 0 0 0 0 0 0 2.6318 1.0289 -0.4491 C 0 0 0 0 0 0 2.4347 -0.3680 -0.4431 C 0 0 0 0 0 0 1.1210 -0.8641 -0.4610 C 0 0 0 0 0 0 0.0410 -0.0691 -0.4746 N 0 0 0 0 0 0 0.2152 1.2645 -0.4948 C 0 0 0 0 0 0 -1.0685 2.0754 -0.4963 C 0 0 0 0 0 0 -1.4482 2.6156 1.1979 S 0 0 0 0 0 0 -2.9337 3.4782 0.8540 C 0 0 0 0 0 0 -3.8603 3.6345 1.8098 N 0 0 0 0 0 0 -3.7787 3.2624 2.7407 H 0 0 0 0 0 0 -4.9005 4.3576 1.2554 C 0 0 0 0 0 0 -6.1354 4.8272 1.7356 C 0 0 0 0 0 0 -6.9708 5.5548 0.8644 C 0 0 0 0 0 0 -6.5665 5.8032 -0.4649 C 0 0 0 0 0 0 -5.3238 5.3268 -0.9360 C 0 0 0 0 0 0 -4.4712 4.5959 -0.0835 C 0 0 0 0 0 0 -3.2250 4.0378 -0.3181 N 0 0 0 0 0 0 3.8757 1.6224 -0.4133 O 0 0 0 0 0 0 4.9894 0.8169 -0.0588 C 0 0 0 0 0 0 6.1454 1.7923 0.2122 C 0 0 0 0 0 0 6.5659 4.1208 0.9502 C 0 0 0 0 0 0 5.9927 5.3003 1.7551 C 0 0 0 0 0 0 5.8218 4.9314 3.2351 C 0 0 0 0 0 0 4.9820 3.6538 3.3692 C 0 0 0 0 0 0 5.5776 2.5071 2.5342 C 0 0 0 0 0 0 1.1239 3.8367 0.3281 H 0 0 0 0 0 0 2.6742 3.7182 -0.4921 H 0 0 0 0 0 0 1.1978 3.7823 -1.4351 H 0 0 0 0 0 0 3.2399 -1.0852 -0.4405 H 0 0 0 0 0 0 0.9350 -1.9281 -0.4588 H 0 0 0 0 0 0 -0.9758 2.9321 -1.1627 H 0 0 0 0 0 0 -1.8969 1.4740 -0.8740 H 0 0 0 0 0 0 -6.4468 4.6369 2.7518 H 0 0 0 0 0 0 -7.9268 5.9243 1.2128 H 0 0 0 0 0 0 -7.2149 6.3614 -1.1272 H 0 0 0 0 0 0 -5.0165 5.5157 -1.9528 H 0 0 0 0 0 0 4.7766 0.2189 0.8288 H 0 0 0 0 0 0 5.2456 0.1335 -0.8701 H 0 0 0 0 0 0 7.0122 1.2695 0.6202 H 0 0 0 0 0 0 6.4578 2.2022 -0.7500 H 0 0 0 0 0 0 7.5864 3.9060 1.2740 H 0 0 0 0 0 0 6.6243 4.4061 -0.1018 H 0 0 0 0 0 0 5.0317 5.6068 1.3379 H 0 0 0 0 0 0 6.6502 6.1671 1.6645 H 0 0 0 0 0 0 5.3491 5.7529 3.7769 H 0 0 0 0 0 0 6.7998 4.7844 3.6973 H 0 0 0 0 0 0 3.9552 3.8515 3.0555 H 0 0 0 0 0 0 4.9244 3.3593 4.4188 H 0 0 0 0 0 0 4.9290 1.6356 2.6284 H 0 0 0 0 0 0 6.5505 2.2188 2.9376 H 0 0 0 0 0 0 5.7221 2.9047 1.1059 N 0 3 0 0 0 0 4.7958 3.1589 0.7816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03792035 > -21.2349 > 8.38737e-05 > 1 > ZINC03792035-1610 $$$$ ZINC03792035 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.3214 3.8819 0.1222 C 0 0 0 0 0 0 1.1280 2.3754 0.2587 C 0 0 0 0 0 0 2.2543 1.5286 0.4648 C 0 0 0 0 0 0 2.0246 0.1340 0.5919 C 0 0 0 0 0 0 0.7114 -0.3723 0.5038 C 0 0 0 0 0 0 -0.1786 1.8151 0.1815 C 0 0 0 0 0 0 -1.4386 2.6674 -0.0420 C 0 0 0 0 0 0 -2.9825 1.7004 0.1474 S 0 0 0 0 0 0 -4.3690 2.7863 -0.0719 C 0 0 0 0 0 0 -5.3513 2.9954 0.8461 N 0 0 0 0 0 0 -5.3973 2.5514 1.7555 H 0 0 0 0 0 0 -6.2966 3.8764 0.3228 C 0 0 0 0 0 0 -7.4692 4.3983 0.8616 C 0 0 0 0 0 0 -8.2093 5.2720 0.0355 C 0 0 0 0 0 0 -7.7778 5.5950 -1.2681 C 0 0 0 0 0 0 -6.5861 5.0597 -1.8045 C 0 0 0 0 0 0 -5.8633 4.2008 -0.9808 C 0 0 0 0 0 0 3.5117 2.1085 0.5503 O 0 0 0 0 0 0 4.6672 1.2829 0.3971 C 0 0 0 0 0 0 5.9085 2.1583 0.1030 C 0 0 0 0 0 0 7.2279 4.1200 0.8302 C 0 0 0 0 0 0 7.6086 5.0118 2.0249 C 0 0 0 0 0 0 8.3411 4.2061 3.1055 C 0 0 0 0 0 0 7.5101 2.9814 3.5094 C 0 0 0 0 0 0 7.1343 2.1367 2.2793 C 0 0 0 0 0 0 1.0127 4.3903 1.0368 H 0 0 0 0 0 0 2.3588 4.1549 -0.0721 H 0 0 0 0 0 0 0.7370 4.2832 -0.7064 H 0 0 0 0 0 0 2.8232 -0.5747 0.7669 H 0 0 0 0 0 0 0.4620 -1.4247 0.5930 H 0 0 0 0 0 0 -1.4543 3.4919 0.6729 H 0 0 0 0 0 0 -1.4098 3.1032 -1.0417 H 0 0 0 0 0 0 -7.8281 4.1623 1.8557 H 0 0 0 0 0 0 -9.1341 5.7037 0.4045 H 0 0 0 0 0 0 -8.3825 6.2670 -1.8683 H 0 0 0 0 0 0 -6.2850 5.3212 -2.8110 H 0 0 0 0 0 0 4.8126 0.6561 1.2772 H 0 0 0 0 0 0 4.5219 0.6131 -0.4529 H 0 0 0 0 0 0 6.7226 1.5293 -0.2639 H 0 0 0 0 0 0 5.6586 2.8248 -0.7248 H 0 0 0 0 0 0 8.1314 3.7707 0.3250 H 0 0 0 0 0 0 6.6790 4.7219 0.1037 H 0 0 0 0 0 0 6.7181 5.4777 2.4503 H 0 0 0 0 0 0 8.2444 5.8334 1.6879 H 0 0 0 0 0 0 8.5400 4.8339 3.9766 H 0 0 0 0 0 0 9.3175 3.8879 2.7341 H 0 0 0 0 0 0 6.6121 3.3029 4.0396 H 0 0 0 0 0 0 8.0769 2.3750 4.2190 H 0 0 0 0 0 0 6.5295 1.2925 2.6097 H 0 0 0 0 0 0 8.0388 1.7148 1.8349 H 0 0 0 0 0 0 6.4057 2.9538 1.2648 N 0 3 0 0 0 0 5.6028 3.3552 1.7298 H 0 0 0 0 0 0 -0.3219 0.4739 0.3040 N 0 3 0 0 0 0 -1.2715 0.0871 0.2493 H 0 0 0 0 0 0 -4.6727 3.5030 -1.1900 N 0 3 0 0 0 0 -4.1524 3.4865 -2.0573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 53 2 0 0 0 6 7 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 55 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 3 51 1 53 1 55 1 M END > ZINC03792035 > 211.393 > 6.65854e-05 > 1 > ZINC03792035-1611 $$$$ ZINC03792035 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.0743 5.0402 -0.5300 C 0 0 0 0 0 0 1.2734 3.7427 -0.5327 C 0 0 0 0 0 0 1.8986 2.5187 -0.2077 C 0 0 0 0 0 0 1.1053 1.3525 -0.2086 C 0 0 0 0 0 0 -0.2537 1.4528 -0.5417 C 0 0 0 0 0 0 -0.8555 2.6166 -0.8618 N 0 0 0 0 0 0 -0.0985 3.7365 -0.8860 C 0 0 0 0 0 0 -0.8362 4.9958 -1.3290 C 0 0 0 0 0 0 -1.7520 5.7222 0.0645 S 0 0 0 0 0 0 -3.2317 4.7824 0.2177 C 0 0 0 0 0 0 -4.4068 5.2432 0.7209 N 0 0 0 0 0 0 -4.5389 6.1874 1.0611 H 0 0 0 0 0 0 -5.3579 4.2247 0.6758 C 0 0 0 0 0 0 -6.6952 4.1922 1.0611 C 0 0 0 0 0 0 -7.3778 2.9706 0.8710 C 0 0 0 0 0 0 -6.7320 1.8435 0.3197 C 0 0 0 0 0 0 -5.3741 1.8870 -0.0660 C 0 0 0 0 0 0 -4.7122 3.0966 0.1239 C 0 0 0 0 0 0 3.2465 2.5268 0.0968 O 0 0 0 0 0 0 3.9418 1.2863 0.0836 C 0 0 0 0 0 0 5.4491 1.5962 0.1173 C 0 0 0 0 0 0 7.1035 3.1967 1.0237 C 0 0 0 0 0 0 7.3988 4.1903 2.1609 C 0 0 0 0 0 0 7.4347 3.4810 3.5210 C 0 0 0 0 0 0 6.1385 2.6896 3.7403 C 0 0 0 0 0 0 5.8716 1.7264 2.5704 C 0 0 0 0 0 0 1.5195 5.8387 -0.0355 H 0 0 0 0 0 0 3.0223 4.9459 -0.0017 H 0 0 0 0 0 0 2.2927 5.3538 -1.5516 H 0 0 0 0 0 0 1.4904 0.3751 0.0390 H 0 0 0 0 0 0 -0.8813 0.5737 -0.5432 H 0 0 0 0 0 0 -0.1483 5.7365 -1.7347 H 0 0 0 0 0 0 -1.5290 4.7599 -2.1381 H 0 0 0 0 0 0 -7.2100 5.0449 1.4848 H 0 0 0 0 0 0 -8.4222 2.8934 1.1524 H 0 0 0 0 0 0 -7.2961 0.9267 0.1900 H 0 0 0 0 0 0 -4.8967 1.0139 -0.4902 H 0 0 0 0 0 0 3.6425 0.6720 0.9335 H 0 0 0 0 0 0 3.7124 0.7262 -0.8252 H 0 0 0 0 0 0 6.0311 0.6726 0.1201 H 0 0 0 0 0 0 5.6973 2.1069 -0.8151 H 0 0 0 0 0 0 7.9307 2.4911 0.9202 H 0 0 0 0 0 0 7.0423 3.7459 0.0823 H 0 0 0 0 0 0 6.6462 4.9806 2.1755 H 0 0 0 0 0 0 8.3537 4.6882 1.9807 H 0 0 0 0 0 0 7.5749 4.2082 4.3232 H 0 0 0 0 0 0 8.2939 2.8088 3.5672 H 0 0 0 0 0 0 5.3008 3.3788 3.8601 H 0 0 0 0 0 0 6.2044 2.1302 4.6756 H 0 0 0 0 0 0 4.9281 1.2110 2.7511 H 0 0 0 0 0 0 6.6464 0.9572 2.5409 H 0 0 0 0 0 0 5.8354 2.4549 1.2706 N 0 3 0 0 0 0 5.1116 3.1589 1.3454 H 0 0 0 0 0 0 -3.4015 3.4856 -0.1380 N 0 3 0 0 0 0 -2.6266 2.9246 -0.5073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 54 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03792035 > 33.1978 > 9.81329e-05 > 1 > ZINC03792035-1612 $$$$ ZINC03792035 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.2541 3.6190 0.1418 C 0 0 0 0 0 0 1.0794 2.1223 0.3769 C 0 0 0 0 0 0 2.2103 1.2821 0.5601 C 0 0 0 0 0 0 1.9876 -0.1036 0.7795 C 0 0 0 0 0 0 0.6689 -0.6066 0.8022 C 0 0 0 0 0 0 -0.2251 1.5630 0.4142 C 0 0 0 0 0 0 -1.4871 2.4011 0.2296 C 0 0 0 0 0 0 -3.0092 1.4226 0.4779 S 0 0 0 0 0 0 -4.1853 2.7040 0.2009 C 0 0 0 0 0 0 -5.5002 2.4586 0.2771 N 0 0 0 0 0 0 -5.9163 1.5664 0.4885 H 0 0 0 0 0 0 -6.1514 3.6505 0.0122 C 0 0 0 0 0 0 -7.5006 4.0366 -0.0566 C 0 0 0 0 0 0 -7.8079 5.3777 -0.3611 C 0 0 0 0 0 0 -6.7735 6.3096 -0.5913 C 0 0 0 0 0 0 -5.4212 5.9109 -0.5195 C 0 0 0 0 0 0 -5.0896 4.5749 -0.2165 C 0 0 0 0 0 0 -3.8528 3.9580 -0.0924 N 0 0 0 0 0 0 3.4662 1.8670 0.5319 O 0 0 0 0 0 0 4.6182 1.0351 0.4327 C 0 0 0 0 0 0 5.8297 1.9072 0.0367 C 0 0 0 0 0 0 6.9684 4.0672 0.4313 C 0 0 0 0 0 0 7.1914 5.2085 1.4390 C 0 0 0 0 0 0 7.8697 4.6951 2.7157 C 0 0 0 0 0 0 7.0746 3.5221 3.3038 C 0 0 0 0 0 0 6.8565 2.4182 2.2543 C 0 0 0 0 0 0 0.9237 4.1820 1.0160 H 0 0 0 0 0 0 2.2866 3.8996 -0.0628 H 0 0 0 0 0 0 0.6643 3.9500 -0.7143 H 0 0 0 0 0 0 2.7928 -0.8065 0.9412 H 0 0 0 0 0 0 0.4156 -1.6485 0.9644 H 0 0 0 0 0 0 -1.4802 3.2311 0.9382 H 0 0 0 0 0 0 -1.4981 2.8257 -0.7758 H 0 0 0 0 0 0 -8.2974 3.3283 0.1182 H 0 0 0 0 0 0 -8.8411 5.6973 -0.4197 H 0 0 0 0 0 0 -7.0225 7.3368 -0.8247 H 0 0 0 0 0 0 -4.6367 6.6297 -0.6973 H 0 0 0 0 0 0 4.7912 0.5066 1.3708 H 0 0 0 0 0 0 4.4698 0.2813 -0.3429 H 0 0 0 0 0 0 6.7011 1.2758 -0.1490 H 0 0 0 0 0 0 5.5967 2.3792 -0.9198 H 0 0 0 0 0 0 7.9305 3.6905 0.0768 H 0 0 0 0 0 0 6.4497 4.4663 -0.4424 H 0 0 0 0 0 0 6.2412 5.6831 1.6898 H 0 0 0 0 0 0 7.8059 5.9894 0.9862 H 0 0 0 0 0 0 7.9556 5.5001 3.4484 H 0 0 0 0 0 0 8.8908 4.3788 2.4928 H 0 0 0 0 0 0 6.1159 3.8797 3.6835 H 0 0 0 0 0 0 7.6070 3.1164 4.1666 H 0 0 0 0 0 0 6.2669 1.6206 2.7063 H 0 0 0 0 0 0 7.8174 1.9773 1.9793 H 0 0 0 0 0 0 6.1810 2.9559 1.0379 N 0 3 0 0 0 0 5.3143 3.3788 1.3432 H 0 0 0 0 0 0 -0.3687 0.2355 0.6206 N 0 3 0 0 0 0 -1.3317 -0.1249 0.6429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 54 2 0 0 0 6 7 1 0 0 0 6 54 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03792035 > 92.4005 > 7.47747e-05 > 1 > ZINC03792035-1613 $$$$ ZINC03792987 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 1.3110 -4.9484 8.3344 C 0 0 0 0 0 0 2.1954 -5.2826 7.2942 C 0 0 0 0 0 0 1.7167 -5.9326 6.1410 C 0 0 0 0 0 0 0.3415 -6.2557 6.0049 C 0 0 0 0 0 0 -0.5385 -5.9259 7.0722 C 0 0 0 0 0 0 -0.0528 -5.2724 8.2237 C 0 0 0 0 0 0 -1.9061 -6.2571 6.9983 C 0 0 0 0 0 0 -2.4123 -6.9261 5.8713 C 0 0 0 0 0 0 -1.5542 -7.2500 4.8057 C 0 0 0 0 0 0 -0.1847 -6.9062 4.8500 C 0 0 0 0 0 0 0.6339 -7.2607 3.6563 C 0 0 0 0 0 0 0.7717 -8.4326 3.3143 O 0 0 0 0 0 0 1.1929 -6.1414 2.8965 C 0 0 0 0 0 0 0.8809 -4.8174 3.0950 C 0 0 0 0 0 0 1.5827 -4.0178 2.2018 N 0 0 0 0 0 0 2.3779 -4.8274 1.4026 C 0 0 0 0 0 0 2.1372 -6.1720 1.8138 C 0 0 0 0 0 0 2.8336 -7.1916 1.1214 C 0 0 0 0 0 0 3.7276 -6.8890 0.0751 C 0 0 0 0 0 0 3.9510 -5.5535 -0.3054 C 0 0 0 0 0 0 3.2724 -4.5165 0.3602 C 0 0 0 0 0 0 1.4928 -2.5735 2.1231 C 0 0 0 0 0 0 0.5963 -2.1431 0.9453 C 0 0 0 0 0 0 -0.7528 -0.3120 -0.0056 C 0 0 0 0 0 0 -0.9500 1.2139 -0.0734 C 0 0 0 0 0 0 0.2597 1.8103 -0.5179 O 0 0 0 0 0 0 1.3463 1.5876 0.3688 C 0 0 0 0 0 0 1.6178 0.0733 0.4555 C 0 0 0 0 0 0 1.6802 -4.4586 9.2243 H 0 0 0 0 0 0 3.2471 -5.0513 7.3867 H 0 0 0 0 0 0 2.4349 -6.1859 5.3752 H 0 0 0 0 0 0 -0.7227 -5.0274 9.0357 H 0 0 0 0 0 0 -2.5713 -6.0166 7.8155 H 0 0 0 0 0 0 -3.4579 -7.1971 5.8278 H 0 0 0 0 0 0 -1.9525 -7.7700 3.9448 H 0 0 0 0 0 0 0.2043 -4.3915 3.8251 H 0 0 0 0 0 0 2.6763 -8.2241 1.4037 H 0 0 0 0 0 0 4.2484 -7.6896 -0.4339 H 0 0 0 0 0 0 4.6455 -5.3323 -1.1049 H 0 0 0 0 0 0 3.4558 -3.4954 0.0694 H 0 0 0 0 0 0 2.5067 -2.1846 2.0228 H 0 0 0 0 0 0 1.1025 -2.1981 3.0703 H 0 0 0 0 0 0 -0.3744 -2.6283 1.0673 H 0 0 0 0 0 0 1.0005 -2.5131 0.0007 H 0 0 0 0 0 0 -1.6678 -0.7800 0.3622 H 0 0 0 0 0 0 -0.5847 -0.7005 -1.0124 H 0 0 0 0 0 0 -1.7469 1.4614 -0.7760 H 0 0 0 0 0 0 -1.2423 1.6216 0.8960 H 0 0 0 0 0 0 1.1275 2.0092 1.3515 H 0 0 0 0 0 0 2.2263 2.1081 -0.0112 H 0 0 0 0 0 0 2.4338 -0.0985 1.1579 H 0 0 0 0 0 0 1.9588 -0.2887 -0.5168 H 0 0 0 0 0 0 0.3960 -0.6709 0.8685 N 0 3 0 0 0 0 0.1539 -0.3628 1.8012 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03792987 > 74.6077 > 8.11758e-05 > 1 > ZINC03792987-1614 $$$$ ZINC03793881 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -7.7560 -3.7172 -1.0154 C 0 0 0 0 0 0 -7.0794 -3.1784 -2.1257 C 0 0 0 0 0 0 -5.8271 -2.5565 -1.9563 C 0 0 0 0 0 0 -5.2413 -2.4726 -0.6716 C 0 0 0 0 0 0 -5.9271 -3.0147 0.4385 C 0 0 0 0 0 0 -7.1797 -3.6350 0.2659 C 0 0 0 0 0 0 -3.9339 -1.8146 -0.4717 C 0 0 0 0 0 0 -3.5706 -0.7520 -1.2184 C 0 0 0 0 0 0 -2.2309 -0.0393 -1.1182 C 0 0 0 0 0 0 -1.5000 -1.9281 0.2821 C 0 0 0 0 0 0 -2.9435 -2.4000 0.5247 C 0 0 0 0 0 0 -0.0580 0.0694 0.0971 C 0 0 0 0 0 0 0.0050 1.5926 0.3087 C 0 0 0 0 0 0 1.4364 2.1529 0.2344 C 0 0 0 0 0 0 1.4300 3.6039 0.1892 N 0 0 0 0 0 0 1.3983 4.4475 1.2404 C 0 0 0 0 0 0 1.4833 4.1755 2.6243 C 0 0 0 0 0 0 1.4597 5.2394 3.5619 C 0 0 0 0 0 0 1.3600 6.5910 3.1444 C 0 0 0 0 0 0 1.2651 6.9087 1.7732 C 0 0 0 0 0 0 1.2806 5.8043 0.8999 C 0 0 0 0 0 0 1.1663 5.8858 -0.5046 N 0 0 0 0 0 0 1.3369 4.4028 -1.3291 S 0 0 0 0 0 0 2.6573 4.3352 -1.9657 O 0 0 0 0 0 0 0.0597 4.0295 -1.9537 O 0 0 0 0 0 0 1.5343 7.1607 -1.0920 C 0 0 0 0 0 0 0.8362 8.3025 -0.3512 C 0 0 0 0 0 0 1.2215 8.2941 1.1343 C 0 0 0 0 0 0 -8.7175 -4.1941 -1.1469 H 0 0 0 0 0 0 -7.5231 -3.2458 -3.1092 H 0 0 0 0 0 0 -5.3252 -2.1634 -2.8280 H 0 0 0 0 0 0 -5.5104 -2.9579 1.4329 H 0 0 0 0 0 0 -7.7028 -4.0480 1.1171 H 0 0 0 0 0 0 -4.2545 -0.3495 -1.9547 H 0 0 0 0 0 0 -2.4279 1.0329 -1.0888 H 0 0 0 0 0 0 -1.6694 -0.2396 -2.0327 H 0 0 0 0 0 0 -1.0858 -2.4271 -0.5968 H 0 0 0 0 0 0 -0.8828 -2.2269 1.1313 H 0 0 0 0 0 0 -3.2741 -2.1612 1.5366 H 0 0 0 0 0 0 -2.9674 -3.4883 0.4391 H 0 0 0 0 0 0 0.4445 -0.2053 -0.8327 H 0 0 0 0 0 0 0.5068 -0.4059 0.9012 H 0 0 0 0 0 0 -0.5914 2.0935 -0.4522 H 0 0 0 0 0 0 -0.4388 1.8642 1.2679 H 0 0 0 0 0 0 2.0469 1.8061 1.0686 H 0 0 0 0 0 0 1.9334 1.8037 -0.6731 H 0 0 0 0 0 0 1.5826 3.1620 2.9798 H 0 0 0 0 0 0 1.5370 5.0196 4.6174 H 0 0 0 0 0 0 1.3687 7.3829 3.8803 H 0 0 0 0 0 0 1.2489 7.1593 -2.1449 H 0 0 0 0 0 0 2.6194 7.2725 -1.0591 H 0 0 0 0 0 0 -0.2432 8.1746 -0.4462 H 0 0 0 0 0 0 1.0743 9.2668 -0.8017 H 0 0 0 0 0 0 0.5395 8.9298 1.6996 H 0 0 0 0 0 0 2.2146 8.7303 1.2477 H 0 0 0 0 0 0 -1.4511 -0.4572 0.0834 N 0 3 1 0 0 0 -1.9246 -0.0597 0.8837 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 56 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 56 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03793881 > 56_S_9_12_10_57 > 42.7439 > 9.45365e-05 > 1 > 56_S_9_12_10_57 > 56_S_9_12_10_57 > ZINC03793881-1615 $$$$ ZINC03793991 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.1449 1.8863 -3.3479 C 0 0 0 0 0 0 1.0122 2.2933 -2.2407 N 0 0 2 0 0 0 0.3377 2.8922 -0.7927 S 0 0 0 0 0 0 -1.0012 3.4064 -1.1034 O 0 0 0 0 0 0 1.3269 3.8131 -0.2056 O 0 0 0 0 0 0 0.1886 1.3752 0.2609 C 0 0 0 0 0 0 -0.5860 1.6506 1.5445 C 0 0 0 0 0 0 -1.6014 0.7804 1.9954 C 0 0 0 0 0 0 -2.3238 1.0867 3.1679 C 0 0 0 0 0 0 -2.0749 2.2864 3.8698 C 0 0 0 0 0 0 -2.8309 2.6200 5.0113 C 0 0 0 0 0 0 -2.6061 3.8419 5.6750 C 0 0 0 0 0 0 -1.6440 4.7490 5.1892 C 0 0 0 0 0 0 -0.8785 4.4269 4.0483 C 0 0 0 0 0 0 -1.0698 3.1721 3.4133 C 0 0 0 0 0 0 -0.2943 2.8002 2.2961 C 0 0 0 0 0 0 0.0839 5.4480 3.4553 C 0 0 0 0 0 0 -0.4748 6.0251 2.1281 C 0 0 0 0 0 0 1.4743 7.5228 1.6921 C 0 0 0 0 0 0 2.5943 7.8491 0.6881 C 0 0 0 0 0 0 2.0187 8.2498 -0.6768 C 0 0 0 0 0 0 1.0657 7.1610 -1.1870 C 0 0 0 0 0 0 -0.0248 6.8475 -0.1479 C 0 0 0 0 0 0 0.7270 1.3931 -4.1270 H 0 0 0 0 0 0 -0.6233 1.1962 -2.9964 H 0 0 0 0 0 0 -0.3503 2.7577 -3.7790 H 0 0 0 0 0 0 1.9129 2.7044 -2.4848 H 0 0 0 0 0 0 -0.3256 0.6198 -0.3316 H 0 0 0 0 0 0 1.1878 1.0043 0.4836 H 0 0 0 0 0 0 -1.8381 -0.1251 1.4545 H 0 0 0 0 0 0 -3.0945 0.4099 3.5086 H 0 0 0 0 0 0 -3.5912 1.9453 5.3787 H 0 0 0 0 0 0 -3.1913 4.0912 6.5491 H 0 0 0 0 0 0 -1.5133 5.6946 5.6959 H 0 0 0 0 0 0 0.5235 3.4165 1.9789 H 0 0 0 0 0 0 0.2455 6.2536 4.1732 H 0 0 0 0 0 0 1.0596 4.9783 3.3274 H 0 0 0 0 0 0 -1.0727 5.2675 1.6190 H 0 0 0 0 0 0 -1.1695 6.8384 2.3455 H 0 0 0 0 0 0 0.8976 8.4229 1.9144 H 0 0 0 0 0 0 1.9314 7.2052 2.6299 H 0 0 0 0 0 0 3.2533 6.9867 0.5705 H 0 0 0 0 0 0 3.2194 8.6556 1.0760 H 0 0 0 0 0 0 2.8253 8.4115 -1.3943 H 0 0 0 0 0 0 1.4884 9.2004 -0.5939 H 0 0 0 0 0 0 1.6292 6.2564 -1.4221 H 0 0 0 0 0 0 0.6053 7.4802 -2.1238 H 0 0 0 0 0 0 -0.6519 6.0378 -0.5257 H 0 0 0 0 0 0 -0.6780 7.7129 -0.0206 H 0 0 0 0 0 0 0.5684 6.4657 1.1636 N 0 3 0 0 0 0 1.1331 5.6465 0.9604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03793991 > 7.85304 > 8.80569e-05 > 1 > 2_R_3_1_27 > 2_R_3_1_27 > ZINC03793991-1616 $$$$ ZINC03794333 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 12.3789 -4.7316 -3.7758 C 0 0 0 0 0 0 11.6569 -4.0325 -4.7612 C 0 0 0 0 0 0 10.4967 -3.3217 -4.4037 C 0 0 0 0 0 0 10.0748 -3.3192 -3.0627 C 0 0 0 0 0 0 10.7848 -4.0158 -2.0404 C 0 0 0 0 0 0 11.9468 -4.7229 -2.4340 C 0 0 0 0 0 0 10.0882 -3.8101 -0.7957 C 0 0 0 0 0 0 9.0114 -3.0030 -1.0811 C 0 0 0 0 0 0 8.9991 -2.7252 -2.4349 N 0 0 0 0 0 0 8.3174 -2.1498 -2.9008 H 0 0 0 0 0 0 7.9977 -2.4916 -0.2676 N 0 0 0 0 0 0 8.3303 -1.3812 0.6175 C 0 0 0 0 0 0 7.3419 -1.2838 1.7928 C 0 0 0 0 0 0 5.6543 -2.5668 0.5310 C 0 0 0 0 0 0 6.6089 -2.6877 -0.6696 C 0 0 0 0 0 0 4.9589 -1.0976 2.4152 C 0 0 0 0 0 0 3.5907 -0.7478 1.8619 C 0 0 0 0 0 0 2.5476 -1.7135 1.8670 C 0 0 0 0 0 0 1.2749 -1.4026 1.3356 C 0 0 0 0 0 0 1.0799 -0.1159 0.8109 C 0 0 0 0 0 0 2.0869 0.8252 0.8114 C 0 0 0 0 0 0 3.3594 0.5463 1.3328 C 0 0 0 0 0 0 1.6368 1.9750 0.2522 O 0 0 0 0 0 0 0.2923 1.7375 -0.0868 C 0 0 0 0 0 0 -0.0359 0.4137 0.2521 O 0 0 0 0 0 0 10.4131 -4.3355 0.5197 C 0 0 0 0 0 0 11.3894 -5.0250 0.8031 O 0 0 0 0 0 0 13.2708 -5.2794 -4.0505 H 0 0 0 0 0 0 11.9952 -4.0448 -5.7887 H 0 0 0 0 0 0 9.9443 -2.7874 -5.1620 H 0 0 0 0 0 0 12.5134 -5.2665 -1.6905 H 0 0 0 0 0 0 8.3211 -0.4583 0.0344 H 0 0 0 0 0 0 9.3490 -1.4903 0.9958 H 0 0 0 0 0 0 7.5286 -0.3592 2.3421 H 0 0 0 0 0 0 7.5209 -2.1045 2.4906 H 0 0 0 0 0 0 5.7605 -3.4431 1.1734 H 0 0 0 0 0 0 4.6278 -2.5733 0.1619 H 0 0 0 0 0 0 6.3529 -1.9489 -1.4310 H 0 0 0 0 0 0 6.4937 -3.6679 -1.1381 H 0 0 0 0 0 0 5.2864 -0.2641 3.0398 H 0 0 0 0 0 0 4.8974 -1.9685 3.0710 H 0 0 0 0 0 0 2.7060 -2.6996 2.2813 H 0 0 0 0 0 0 0.4697 -2.1240 1.3344 H 0 0 0 0 0 0 4.1177 1.3160 1.3261 H 0 0 0 0 0 0 0.1465 1.8903 -1.1572 H 0 0 0 0 0 0 -0.3528 2.4254 0.4623 H 0 0 0 0 0 0 9.6903 -4.0590 1.2875 H 0 0 0 0 0 0 5.9332 -1.3364 1.3216 N 0 3 0 0 0 0 5.8266 -0.5675 0.6761 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 48 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03794333 > 55.166 > 9.01142e-05 > 1 > ZINC03794333-1617 $$$$ ZINC03794354 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.3205 -0.0022 -0.1319 C 0 0 0 0 0 0 -0.1819 1.3867 -0.3946 O 0 0 0 0 0 0 1.0619 1.9584 -0.2488 C 0 0 0 0 0 0 2.2267 1.2536 0.1353 C 0 0 0 0 0 0 3.4595 1.9237 0.2583 C 0 0 0 0 0 0 3.5636 3.3137 0.0082 C 0 0 0 0 0 0 2.3938 4.0094 -0.3839 C 0 0 0 0 0 0 1.1636 3.3371 -0.5065 C 0 0 0 0 0 0 4.8354 3.9644 0.1302 N 0 0 0 0 0 0 6.0847 3.2314 0.1900 C 0 0 0 0 0 0 7.1338 4.3377 0.0995 C 0 0 1 0 0 0 7.5422 4.3781 -0.9109 H 0 0 0 0 0 0 6.3812 5.5084 0.3255 O 0 0 0 0 0 0 5.0550 5.3291 0.2852 C 0 0 0 0 0 0 4.2540 6.2468 0.4063 O 0 0 0 0 0 0 8.2502 4.2643 1.1595 C 0 0 0 0 0 0 9.9839 5.6565 0.0381 C 0 0 0 0 0 0 10.7436 6.9966 0.0728 C 0 0 0 0 0 0 11.5175 7.2051 1.3898 C 0 0 0 0 0 0 10.5278 7.0236 2.5631 C 0 0 0 0 0 0 9.7804 5.6768 2.4936 C 0 0 0 0 0 0 12.2467 8.5502 1.3716 C 0 0 0 0 0 0 11.8550 9.6423 2.1845 C 0 0 0 0 0 0 12.5580 10.8619 2.1322 C 0 0 0 0 0 0 13.6594 11.0077 1.2697 C 0 0 0 0 0 0 14.0593 9.9314 0.4581 C 0 0 0 0 0 0 13.3573 8.7122 0.5101 C 0 0 0 0 0 0 12.4560 6.1582 1.4892 O 0 0 0 0 0 0 -0.0610 -0.2409 0.9003 H 0 0 0 0 0 0 -1.3590 -0.2951 -0.2861 H 0 0 0 0 0 0 0.2935 -0.5991 -0.8076 H 0 0 0 0 0 0 2.1987 0.1946 0.3417 H 0 0 0 0 0 0 4.3159 1.3399 0.5572 H 0 0 0 0 0 0 2.4044 5.0649 -0.6097 H 0 0 0 0 0 0 0.2818 3.8858 -0.8053 H 0 0 0 0 0 0 6.1445 2.6863 1.1333 H 0 0 0 0 0 0 6.1758 2.5219 -0.6340 H 0 0 0 0 0 0 7.7828 4.1151 2.1349 H 0 0 0 0 0 0 8.8890 3.3957 0.9891 H 0 0 0 0 0 0 10.6974 4.8297 0.0303 H 0 0 0 0 0 0 9.4316 5.5965 -0.8996 H 0 0 0 0 0 0 10.0438 7.8217 -0.0716 H 0 0 0 0 0 0 11.4285 7.0397 -0.7760 H 0 0 0 0 0 0 9.7829 7.8203 2.5529 H 0 0 0 0 0 0 11.0526 7.1053 3.5170 H 0 0 0 0 0 0 9.0717 5.6254 3.3217 H 0 0 0 0 0 0 10.4804 4.8506 2.6344 H 0 0 0 0 0 0 11.0210 9.5804 2.8655 H 0 0 0 0 0 0 12.2547 11.6909 2.7566 H 0 0 0 0 0 0 14.1982 11.9444 1.2315 H 0 0 0 0 0 0 14.9065 10.0430 -0.2045 H 0 0 0 0 0 0 13.6806 7.8976 -0.1230 H 0 0 0 0 0 0 13.2043 6.4856 1.9768 H 0 0 0 0 0 0 9.0629 5.5122 1.1996 N 0 3 0 0 0 0 8.3927 6.2711 1.1439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 54 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03794354 > 11_R_13_16_10_12 > 39.6219 > 6.61932e-05 > 1 > 11_R_13_16_10_12 > 11_R_13_16_10_12 > ZINC03794354-1618 $$$$ ZINC03794439 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.0486 -4.2658 6.4129 C 0 0 0 0 0 0 -2.4795 -3.9432 6.2721 C 0 0 0 0 0 0 -0.9327 -2.2449 5.3138 C 0 0 0 0 0 0 -1.8430 -1.7273 4.1707 C 0 0 0 0 0 0 -1.5073 -0.3637 3.7211 N 0 0 0 0 0 0 -2.4080 0.7012 4.0500 C 0 0 0 0 0 0 -2.8159 0.8543 5.3975 C 0 0 0 0 0 0 -3.7019 1.8826 5.7707 C 0 0 0 0 0 0 -4.2001 2.7695 4.8005 C 0 0 0 0 0 0 -3.8127 2.6252 3.4564 C 0 0 0 0 0 0 -2.9239 1.6022 3.0741 C 0 0 0 0 0 0 -2.5221 1.4651 1.3563 S 0 0 0 0 0 0 -0.8009 1.5380 1.2460 N 0 0 1 0 0 0 -0.0344 1.2200 2.4660 C 0 0 0 0 0 0 -0.3597 -0.1743 3.0187 C 0 0 0 0 0 0 0.4294 -1.0977 2.8087 O 0 0 0 0 0 0 -0.1915 0.9067 0.0717 C 0 0 0 0 0 0 -0.7749 1.3841 -1.2483 C 0 0 0 0 0 0 -1.3206 0.4591 -2.1640 C 0 0 0 0 0 0 -1.8548 0.9060 -3.3886 C 0 0 0 0 0 0 -1.8443 2.2784 -3.7037 C 0 0 0 0 0 0 -1.2989 3.2046 -2.7942 C 0 0 0 0 0 0 -0.7642 2.7582 -1.5701 C 0 0 0 0 0 0 0.0507 -3.7841 7.3874 H 0 0 0 0 0 0 -0.2033 -5.3333 6.5790 H 0 0 0 0 0 0 0.9006 -4.1573 5.8847 H 0 0 0 0 0 0 -3.3100 -3.6466 5.6310 H 0 0 0 0 0 0 -2.6054 -5.0078 6.4772 H 0 0 0 0 0 0 -2.5742 -3.4080 7.2187 H 0 0 0 0 0 0 0.1150 -2.1316 5.0332 H 0 0 0 0 0 0 -1.0623 -1.6411 6.2130 H 0 0 0 0 0 0 -2.8917 -1.7488 4.4685 H 0 0 0 0 0 0 -1.7776 -2.3939 3.3076 H 0 0 0 0 0 0 -2.4437 0.2009 6.1701 H 0 0 0 0 0 0 -4.0000 1.9987 6.8037 H 0 0 0 0 0 0 -4.8802 3.5609 5.0842 H 0 0 0 0 0 0 -4.2014 3.3044 2.7104 H 0 0 0 0 0 0 1.0369 1.2886 2.2705 H 0 0 0 0 0 0 -0.2227 1.9798 3.2250 H 0 0 0 0 0 0 -0.2870 -0.1781 0.1389 H 0 0 0 0 0 0 0.8780 1.1216 0.0382 H 0 0 0 0 0 0 -1.3332 -0.5959 -1.9338 H 0 0 0 0 0 0 -2.2719 0.1964 -4.0884 H 0 0 0 0 0 0 -2.2534 2.6210 -4.6434 H 0 0 0 0 0 0 -1.2902 4.2577 -3.0354 H 0 0 0 0 0 0 -0.3495 3.4724 -0.8734 H 0 0 0 0 0 0 -1.1661 -3.6796 5.6319 N 0 3 0 0 0 0 -1.1626 -4.1701 4.7458 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 47 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03794439 > 13_R_12_14_17 > 65.7185 > 0.000120356 > 1 > 13_R_12_14_17 > 13_R_12_14_17 > ZINC03794439-1619 $$$$ ZINC03794440 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.5641 -0.9789 -5.1070 C 0 0 0 0 0 0 -2.5151 1.4332 -5.5612 C 0 0 0 0 0 0 -1.0680 0.5128 -3.7944 C 0 0 0 0 0 0 0.0697 -0.4914 -3.4858 C 0 0 0 0 0 0 0.7922 -0.1173 -2.2568 N 0 0 0 0 0 0 0.6027 -0.9118 -1.0811 C 0 0 0 0 0 0 0.7803 -2.3137 -1.1659 C 0 0 0 0 0 0 0.5969 -3.1311 -0.0345 C 0 0 0 0 0 0 0.2320 -2.5585 1.1970 C 0 0 0 0 0 0 0.0547 -1.1666 1.2974 C 0 0 0 0 0 0 0.2407 -0.3416 0.1717 C 0 0 0 0 0 0 -0.0114 1.3985 0.3656 S 0 0 0 0 0 0 1.4651 2.1530 -0.1222 N 0 0 1 0 0 0 2.3565 1.3850 -1.0171 C 0 0 0 0 0 0 1.6473 0.9375 -2.3025 C 0 0 0 0 0 0 1.8276 1.5790 -3.3395 O 0 0 0 0 0 0 1.3900 3.5549 -0.5444 C 0 0 0 0 0 0 0.6811 4.4614 0.4500 C 0 0 0 0 0 0 -0.3461 5.3273 0.0214 C 0 0 0 0 0 0 -0.9954 6.1735 0.9423 C 0 0 0 0 0 0 -0.6230 6.1669 2.3095 C 0 0 0 0 0 0 0.4073 5.3025 2.7277 C 0 0 0 0 0 0 1.0592 4.4591 1.8084 C 0 0 0 0 0 0 -1.2036 6.9569 3.2770 O 0 0 0 0 0 0 -2.2036 7.8825 2.8779 C 0 0 0 0 0 0 -3.3580 -0.9323 -4.3593 H 0 0 0 0 0 0 -3.0327 -1.1256 -6.0818 H 0 0 0 0 0 0 -1.9651 -1.8680 -4.9091 H 0 0 0 0 0 0 -1.8781 2.3155 -5.6469 H 0 0 0 0 0 0 -2.9495 1.2537 -6.5462 H 0 0 0 0 0 0 -3.3282 1.6702 -4.8724 H 0 0 0 0 0 0 -1.8030 0.5071 -2.9867 H 0 0 0 0 0 0 -0.6628 1.5258 -3.8177 H 0 0 0 0 0 0 0.7761 -0.5457 -4.3173 H 0 0 0 0 0 0 -0.3445 -1.4932 -3.3839 H 0 0 0 0 0 0 1.0819 -2.7789 -2.0934 H 0 0 0 0 0 0 0.7448 -4.2001 -0.1060 H 0 0 0 0 0 0 0.0953 -3.1848 2.0679 H 0 0 0 0 0 0 -0.2197 -0.7278 2.2467 H 0 0 0 0 0 0 2.7541 0.5198 -0.4855 H 0 0 0 0 0 0 3.2379 1.9730 -1.2781 H 0 0 0 0 0 0 2.3940 3.9618 -0.6778 H 0 0 0 0 0 0 0.8963 3.6246 -1.5146 H 0 0 0 0 0 0 -0.6409 5.3521 -1.0166 H 0 0 0 0 0 0 -1.7759 6.8220 0.5758 H 0 0 0 0 0 0 0.7014 5.2907 3.7671 H 0 0 0 0 0 0 1.8477 3.8043 2.1503 H 0 0 0 0 0 0 -2.5405 8.4450 3.7486 H 0 0 0 0 0 0 -1.8169 8.5992 2.1522 H 0 0 0 0 0 0 -3.0723 7.3739 2.4581 H 0 0 0 0 0 0 -1.7401 0.2562 -5.0964 N 0 3 0 0 0 0 -1.0023 0.1309 -5.7783 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 51 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03794440 > 13_R_12_14_17 > 64.4549 > 0.000107526 > 1 > 13_R_12_14_17 > 13_R_12_14_17 > ZINC03794440-1620 $$$$ ZINC03794644 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.1210 0.9456 1.0972 C 0 0 0 0 0 0 -0.7910 0.4889 0.1230 C 0 0 0 0 0 0 -1.7408 1.3725 -0.4276 C 0 0 0 0 0 0 -1.7670 2.7110 0.0099 C 0 0 0 0 0 0 -0.8514 3.1897 0.9928 C 0 0 0 0 0 0 0.0918 2.2889 1.5281 C 0 0 0 0 0 0 -1.0517 4.5306 1.2546 N 0 0 0 0 0 0 -2.0805 4.8250 0.4633 C 0 0 0 0 0 0 -2.5414 3.8196 -0.3212 N 0 0 0 0 0 0 -3.6124 3.8691 -1.3098 C 0 0 0 0 0 0 -3.3373 4.9218 -2.3751 C 0 0 0 0 0 0 -4.2895 5.9292 -2.6399 C 0 0 0 0 0 0 -4.0011 6.9477 -3.5692 C 0 0 0 0 0 0 -2.7607 6.9640 -4.2343 C 0 0 0 0 0 0 -1.8248 5.9387 -4.0046 C 0 0 0 0 0 0 -2.1123 4.9182 -3.0775 C 0 0 0 0 0 0 -2.4515 7.9892 -5.0611 F 0 0 0 0 0 0 -2.6533 6.1693 0.4016 C 0 0 0 0 0 0 -1.9741 7.3263 0.2453 C 0 0 0 0 0 0 -0.4756 7.4480 0.0118 C 0 0 0 0 0 0 -0.1828 8.2144 -1.2888 C 0 0 0 0 0 0 -2.3497 9.4184 -1.1024 C 0 0 0 0 0 0 -2.6734 8.6714 0.2041 C 0 0 0 0 0 0 -0.5400 10.3216 -2.5438 C 0 0 0 0 0 0 -0.6114 11.8192 -2.2094 C 0 0 0 0 0 0 -0.0279 11.9905 -0.9284 O 0 0 0 0 0 0 0.8456 0.2605 1.5177 H 0 0 0 0 0 0 -0.7599 -0.5448 -0.1981 H 0 0 0 0 0 0 -2.4368 1.0167 -1.1718 H 0 0 0 0 0 0 0.7885 2.6368 2.2756 H 0 0 0 0 0 0 -3.7152 2.8957 -1.7900 H 0 0 0 0 0 0 -4.5525 4.0688 -0.7936 H 0 0 0 0 0 0 -5.2398 5.9322 -2.1243 H 0 0 0 0 0 0 -4.7268 7.7234 -3.7664 H 0 0 0 0 0 0 -0.8824 5.9406 -4.5331 H 0 0 0 0 0 0 -1.3839 4.1402 -2.8932 H 0 0 0 0 0 0 -3.7243 6.2083 0.5375 H 0 0 0 0 0 0 -0.0342 7.9640 0.8659 H 0 0 0 0 0 0 0.0118 6.4749 -0.0358 H 0 0 0 0 0 0 -0.4856 7.6093 -2.1442 H 0 0 0 0 0 0 0.8947 8.3646 -1.3767 H 0 0 0 0 0 0 -2.8135 8.8999 -1.9418 H 0 0 0 0 0 0 -2.7972 10.4123 -1.0644 H 0 0 0 0 0 0 -3.7527 8.5467 0.3089 H 0 0 0 0 0 0 -2.3471 9.2573 1.0652 H 0 0 0 0 0 0 0.4854 10.0989 -2.8451 H 0 0 0 0 0 0 -1.1727 10.0646 -3.3958 H 0 0 0 0 0 0 -0.0746 12.4075 -2.9567 H 0 0 0 0 0 0 -1.6411 12.1811 -2.1947 H 0 0 0 0 0 0 0.1198 12.9195 -0.7734 H 0 0 0 0 0 0 -0.8845 9.5246 -1.3407 N 0 3 2 0 0 0 -0.5000 10.1107 -0.6018 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 51 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03794644 > 34.944 > 0.000109484 > 1 > 51_S_24_21_22_52 > 51_S_24_21_22_52 > ZINC03794644-1621 $$$$ ZINC03794816 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.3773 0.0183 1.3558 C 0 0 0 0 0 0 -1.2827 -1.9130 0.2539 C 0 0 0 0 0 0 -2.5277 -2.7325 -0.1384 C 0 0 0 0 0 0 -2.2212 -4.2158 -0.1685 C 0 0 0 0 0 0 -1.7425 -4.8173 -1.3585 C 0 0 0 0 0 0 -1.4426 -6.1978 -1.3981 C 0 0 0 0 0 0 -1.6218 -6.9986 -0.2515 C 0 0 0 0 0 0 -2.1035 -6.3748 0.9210 C 0 0 0 0 0 0 -2.4056 -5.0045 0.9901 C 0 0 0 0 0 0 -2.2018 -7.3321 1.9105 O 0 0 0 0 0 0 -1.7787 -8.4684 1.2735 C 0 0 0 0 0 0 -1.4137 -8.3390 -0.0101 N 0 0 0 0 0 0 -0.2385 0.3223 0.1429 C 0 0 0 0 0 0 -0.4198 1.7814 -0.3536 C 0 0 2 0 0 0 -0.9920 2.3527 0.3782 H 0 0 0 0 0 0 -1.2093 1.8004 -1.6847 C 0 0 0 0 0 0 -1.0713 3.1238 -2.4324 C 0 0 0 0 0 0 0.3938 3.3768 -2.7873 C 0 0 0 0 0 0 1.3203 3.2462 -1.5860 C 0 0 0 0 0 0 0.9245 2.5184 -0.4299 C 0 0 0 0 0 0 1.7833 2.5077 0.6935 C 0 0 0 0 0 0 3.0307 3.1516 0.6496 C 0 0 0 0 0 0 3.4369 3.8250 -0.5137 C 0 0 0 0 0 0 2.5838 3.8839 -1.6410 C 0 0 0 0 0 0 2.9151 4.5371 -2.8098 O 0 0 0 0 0 0 4.1589 5.2207 -2.8784 C 0 0 0 0 0 0 -2.5987 1.0833 1.2850 H 0 0 0 0 0 0 -3.3405 -0.4917 1.3624 H 0 0 0 0 0 0 -1.8996 -0.1592 2.3210 H 0 0 0 0 0 0 -0.4922 -2.1693 -0.4544 H 0 0 0 0 0 0 -0.9181 -2.2215 1.2359 H 0 0 0 0 0 0 -3.3515 -2.5742 0.5579 H 0 0 0 0 0 0 -2.8940 -2.4319 -1.1217 H 0 0 0 0 0 0 -1.6051 -4.2352 -2.2601 H 0 0 0 0 0 0 -1.0815 -6.6664 -2.3023 H 0 0 0 0 0 0 -2.7792 -4.6039 1.9201 H 0 0 0 0 0 0 -1.7462 -9.4099 1.8050 H 0 0 0 0 0 0 0.4417 -0.1720 -0.5539 H 0 0 0 0 0 0 0.2544 0.2859 1.1147 H 0 0 0 0 0 0 -0.8364 1.0167 -2.3469 H 0 0 0 0 0 0 -2.2655 1.5904 -1.5144 H 0 0 0 0 0 0 -1.6765 3.1224 -3.3402 H 0 0 0 0 0 0 -1.4437 3.9408 -1.8121 H 0 0 0 0 0 0 0.7295 2.6787 -3.5551 H 0 0 0 0 0 0 0.4835 4.3753 -3.2185 H 0 0 0 0 0 0 1.5045 2.0174 1.6135 H 0 0 0 0 0 0 3.6830 3.1336 1.5113 H 0 0 0 0 0 0 4.4054 4.3016 -0.5098 H 0 0 0 0 0 0 4.2250 6.0068 -2.1249 H 0 0 0 0 0 0 4.9987 4.5345 -2.7617 H 0 0 0 0 0 0 4.2553 5.6940 -3.8555 H 0 0 0 0 0 0 -1.5147 -0.4419 0.2347 N 0 3 2 0 0 0 -2.0049 -0.2466 -0.6279 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03794816 > 14_R_13_20_16_15 > 52_R_13_2_1_53 > 50.0919 > 9.8521e-05 > 1 > 14_R_13_20_16_15 > 52_R_13_2_1_53 > 14_R_13_20_16_15 > 52_R_13_2_1_53 > ZINC03794816-1622 $$$$ ZINC03794819 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.0385 0.8883 -0.7792 C 0 0 0 0 0 0 -4.4375 0.8665 -1.4022 C 0 0 0 0 0 0 -4.8212 -0.5155 -0.8379 C 0 0 0 0 0 0 -5.9645 -1.1296 -1.6196 C 0 0 0 0 0 0 -5.7019 -1.8534 -2.8088 C 0 0 0 0 0 0 -6.7588 -2.4232 -3.5541 C 0 0 0 0 0 0 -8.0928 -2.2830 -3.1194 C 0 0 0 0 0 0 -8.3269 -1.5596 -1.9288 C 0 0 0 0 0 0 -7.2964 -0.9793 -1.1705 C 0 0 0 0 0 0 -9.6869 -1.5450 -1.6924 O 0 0 0 0 0 0 -10.1840 -2.2609 -2.7490 C 0 0 0 0 0 0 -9.2917 -2.7228 -3.6367 N 0 0 0 0 0 0 -3.3042 3.0061 -0.9166 C 0 0 0 0 0 0 -2.6544 3.8327 0.2275 C 0 0 2 0 0 0 -1.6300 3.4991 0.3957 H 0 0 0 0 0 0 -3.4426 3.6116 1.5443 C 0 0 0 0 0 0 -3.2926 4.7570 2.5432 C 0 0 0 0 0 0 -3.7748 6.0658 1.9158 C 0 0 0 0 0 0 -3.0620 6.3619 0.6044 C 0 0 0 0 0 0 -2.4976 5.3090 -0.1655 C 0 0 0 0 0 0 -1.7256 5.6360 -1.3042 C 0 0 0 0 0 0 -1.5849 6.9704 -1.7160 C 0 0 0 0 0 0 -2.2004 8.0023 -0.9880 C 0 0 0 0 0 0 -2.9377 7.7091 0.1843 C 0 0 0 0 0 0 -3.5490 8.6738 0.9565 O 0 0 0 0 0 0 -3.4037 10.0378 0.5848 C 0 0 0 0 0 0 -1.1046 4.6588 -2.0068 F 0 0 0 0 0 0 -1.2710 1.3762 -0.1784 H 0 0 0 0 0 0 -2.0620 -0.1524 -0.4566 H 0 0 0 0 0 0 -1.7055 0.9089 -1.8187 H 0 0 0 0 0 0 -5.3405 1.4801 -1.3918 H 0 0 0 0 0 0 -4.1424 0.7812 -2.4501 H 0 0 0 0 0 0 -3.9836 -1.2126 -0.8759 H 0 0 0 0 0 0 -5.1110 -0.4386 0.2114 H 0 0 0 0 0 0 -4.6893 -1.9903 -3.1643 H 0 0 0 0 0 0 -6.5681 -2.9807 -4.4597 H 0 0 0 0 0 0 -7.5554 -0.4501 -0.2661 H 0 0 0 0 0 0 -11.2488 -2.4268 -2.8406 H 0 0 0 0 0 0 -4.3091 3.4041 -1.0704 H 0 0 0 0 0 0 -2.7997 3.1376 -1.8727 H 0 0 0 0 0 0 -3.1524 2.6716 2.0148 H 0 0 0 0 0 0 -4.5092 3.5300 1.3266 H 0 0 0 0 0 0 -2.2483 4.8561 2.8448 H 0 0 0 0 0 0 -3.8598 4.5514 3.4522 H 0 0 0 0 0 0 -3.6051 6.8768 2.6261 H 0 0 0 0 0 0 -4.8492 6.0370 1.7307 H 0 0 0 0 0 0 -1.0000 7.2042 -2.5937 H 0 0 0 0 0 0 -2.0741 9.0143 -1.3414 H 0 0 0 0 0 0 -2.3565 10.3433 0.5861 H 0 0 0 0 0 0 -3.8373 10.2328 -0.3969 H 0 0 0 0 0 0 -3.9289 10.6645 1.3056 H 0 0 0 0 0 0 -3.3640 1.5464 -0.6253 N 0 3 2 0 0 0 -3.6305 1.4747 0.3471 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03794819 > 14_R_13_20_16_15 > 52_R_13_2_1_53 > 44.6585 > 7.94169e-05 > 1 > 14_R_13_20_16_15 > 52_R_13_2_1_53 > 14_R_13_20_16_15 > 52_R_13_2_1_53 > ZINC03794819-1623 $$$$ ZINC03794824 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.3819 0.0550 1.4321 C 0 0 0 0 0 0 -1.3630 -1.9020 0.3015 C 0 0 0 0 0 0 -2.6400 -2.6919 -0.0472 C 0 0 0 0 0 0 -2.3670 -4.1814 -0.1029 C 0 0 0 0 0 0 -2.5937 -4.9928 1.0267 C 0 0 0 0 0 0 -2.3254 -6.3730 0.9621 C 0 0 0 0 0 0 -1.8341 -6.9696 -0.2162 C 0 0 0 0 0 0 -1.6047 -6.1481 -1.3652 C 0 0 0 0 0 0 -1.8749 -4.7658 -1.2885 C 0 0 0 0 0 0 -1.1290 -6.6711 -2.5196 N 0 0 0 0 0 0 -0.8885 -8.0022 -2.5377 C 0 0 0 0 0 0 -1.1153 -8.8130 -1.4057 C 0 0 0 0 0 0 -1.5842 -8.2992 -0.2463 N 0 0 0 0 0 0 -0.2670 0.3071 0.1667 C 0 0 0 0 0 0 -0.4244 1.7685 -0.3311 C 0 0 2 0 0 0 -0.9676 2.3556 0.4102 H 0 0 0 0 0 0 -1.2411 1.8016 -1.6455 C 0 0 0 0 0 0 -1.0871 3.1184 -2.4017 C 0 0 0 0 0 0 0.3760 3.3347 -2.7880 C 0 0 0 0 0 0 1.3237 3.1871 -1.6054 C 0 0 0 0 0 0 0.9349 2.4733 -0.4382 C 0 0 0 0 0 0 1.8162 2.4468 0.6673 C 0 0 0 0 0 0 3.0772 3.0611 0.5950 C 0 0 0 0 0 0 3.4749 3.7202 -0.5792 C 0 0 0 0 0 0 2.6004 3.7949 -1.6891 C 0 0 0 0 0 0 2.9227 4.4356 -2.8672 O 0 0 0 0 0 0 4.1813 5.0879 -2.9650 C 0 0 0 0 0 0 -2.5740 1.1262 1.3699 H 0 0 0 0 0 0 -3.3591 -0.4269 1.4592 H 0 0 0 0 0 0 -1.8873 -0.1398 2.3854 H 0 0 0 0 0 0 -0.6042 -2.1751 -0.4346 H 0 0 0 0 0 0 -0.9712 -2.2205 1.2697 H 0 0 0 0 0 0 -3.4315 -2.5210 0.6830 H 0 0 0 0 0 0 -3.0386 -2.3762 -1.0129 H 0 0 0 0 0 0 -2.9794 -4.5795 1.9491 H 0 0 0 0 0 0 -2.5007 -7.0032 1.8221 H 0 0 0 0 0 0 -1.7009 -4.1768 -2.1761 H 0 0 0 0 0 0 -0.5128 -8.4251 -3.4587 H 0 0 0 0 0 0 -0.9190 -9.8755 -1.4319 H 0 0 0 0 0 0 0.3855 -0.2055 -0.5431 H 0 0 0 0 0 0 0.2466 0.2618 1.1274 H 0 0 0 0 0 0 -0.9012 1.0066 -2.3120 H 0 0 0 0 0 0 -2.2982 1.6177 -1.4523 H 0 0 0 0 0 0 -1.7108 3.1279 -3.2967 H 0 0 0 0 0 0 -1.4268 3.9466 -1.7774 H 0 0 0 0 0 0 0.6789 2.6253 -3.5591 H 0 0 0 0 0 0 0.4805 4.3289 -3.2258 H 0 0 0 0 0 0 1.5450 1.9667 1.5949 H 0 0 0 0 0 0 3.7465 3.0310 1.4432 H 0 0 0 0 0 0 4.4542 4.1740 -0.5972 H 0 0 0 0 0 0 4.2689 5.5545 -3.9461 H 0 0 0 0 0 0 4.2826 5.8753 -2.2168 H 0 0 0 0 0 0 5.0062 4.3816 -2.8625 H 0 0 0 0 0 0 -1.5591 -0.4255 0.2898 N 0 3 2 0 0 0 -2.0650 -0.2163 -0.5606 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03794824 > 15_R_14_21_17_16 > 54_R_14_2_1_55 > 79.6547 > 8.24974e-05 > 1 > 15_R_14_21_17_16 > 54_R_14_2_1_55 > 15_R_14_21_17_16 > 54_R_14_2_1_55 > ZINC03794824-1624 $$$$ ZINC03794989 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 11.1389 6.3308 6.7637 C 0 0 0 0 0 0 11.2843 5.0303 6.2106 O 0 0 0 0 0 0 10.8337 4.8091 4.9293 C 0 0 0 0 0 0 11.0561 3.5268 4.3918 C 0 0 0 0 0 0 10.6305 3.2042 3.0897 C 0 0 0 0 0 0 9.9627 4.1681 2.3056 C 0 0 0 0 0 0 9.7418 5.4588 2.8320 C 0 0 0 0 0 0 10.1729 5.7778 4.1348 C 0 0 0 0 0 0 9.4815 3.8206 0.9095 C 0 0 0 0 0 0 7.4412 3.6027 -0.4655 C 0 0 0 0 0 0 5.9128 3.4021 -0.4486 C 0 0 0 0 0 0 5.5448 2.0695 0.2220 C 0 0 0 0 0 0 6.1542 2.0323 1.6362 C 0 0 0 0 0 0 7.6763 2.2513 1.5907 C 0 0 0 0 0 0 4.0974 1.8771 0.2577 N 0 0 0 0 0 0 3.5145 0.6810 0.4220 C 0 0 0 0 0 0 4.1685 -0.3457 0.5775 O 0 0 0 0 0 0 2.0382 0.6950 0.3348 C 0 0 0 0 0 0 1.1479 1.6757 0.7039 C 0 0 0 0 0 0 -0.1447 1.2868 0.4792 O 0 0 0 0 0 0 -0.0933 -0.0012 -0.0202 C 0 0 0 0 0 0 1.2587 -0.4256 -0.1194 C 0 0 0 0 0 0 1.4816 -1.7365 -0.6066 C 0 0 0 0 0 0 0.4011 -2.5674 -0.9780 C 0 0 0 0 0 0 -0.9280 -2.1065 -0.8707 C 0 0 0 0 0 0 -1.1813 -0.8088 -0.3858 C 0 0 0 0 0 0 11.6654 7.0790 6.1695 H 0 0 0 0 0 0 10.0887 6.6117 6.8524 H 0 0 0 0 0 0 11.5684 6.3454 7.7655 H 0 0 0 0 0 0 11.5679 2.7866 4.9916 H 0 0 0 0 0 0 10.8286 2.2117 2.7095 H 0 0 0 0 0 0 9.2518 6.2246 2.2475 H 0 0 0 0 0 0 9.9909 6.7756 4.5063 H 0 0 0 0 0 0 10.0469 2.9770 0.5081 H 0 0 0 0 0 0 9.7003 4.6725 0.2627 H 0 0 0 0 0 0 7.9053 2.8469 -1.1028 H 0 0 0 0 0 0 7.6686 4.5713 -0.9147 H 0 0 0 0 0 0 5.5324 3.4197 -1.4721 H 0 0 0 0 0 0 5.4323 4.2336 0.0703 H 0 0 0 0 0 0 5.9773 1.2585 -0.3708 H 0 0 0 0 0 0 5.6842 2.7845 2.2720 H 0 0 0 0 0 0 5.9477 1.0692 2.1084 H 0 0 0 0 0 0 8.1545 1.4126 1.0805 H 0 0 0 0 0 0 8.0560 2.2508 2.6134 H 0 0 0 0 0 0 3.4860 2.6545 0.0623 H 0 0 0 0 0 0 1.2598 2.6621 1.1290 H 0 0 0 0 0 0 2.4947 -2.1037 -0.6856 H 0 0 0 0 0 0 0.5923 -3.5673 -1.3448 H 0 0 0 0 0 0 -1.7498 -2.7501 -1.1557 H 0 0 0 0 0 0 -2.1899 -0.4365 -0.2895 H 0 0 0 0 0 0 8.0249 3.5271 0.9027 N 0 3 0 0 0 0 7.6065 4.2685 1.4481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03794989 > 34.4684 > 4.90041e-05 > 1 > ZINC03794989-1625 $$$$ ZINC03794993 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.5234 6.1007 8.5710 C 0 0 0 0 0 0 4.0194 6.3260 8.5149 C 0 0 0 0 0 0 3.1304 6.2059 7.4984 C 0 0 0 0 0 0 1.7091 6.5480 7.9440 C 0 0 0 0 0 0 1.9435 6.8852 9.3919 C 0 0 0 0 0 0 3.2935 6.7507 9.7083 C 0 0 0 0 0 0 3.7611 7.0124 11.0086 C 0 0 0 0 0 0 2.8251 7.4157 11.9872 C 0 0 0 0 0 0 1.4539 7.5511 11.6611 C 0 0 0 0 0 0 0.9971 7.2853 10.3511 C 0 0 0 0 0 0 3.4536 5.8114 6.1269 C 0 0 0 0 0 0 4.5710 5.5980 5.6638 O 0 0 0 0 0 0 2.3667 5.6903 5.3457 N 0 0 0 0 0 0 2.4183 5.3465 3.9269 C 0 0 0 0 0 0 1.1199 5.7469 3.2097 C 0 0 0 0 0 0 1.1776 5.3622 1.7178 C 0 0 0 0 0 0 2.7007 3.4827 2.2257 C 0 0 0 0 0 0 2.6626 3.8395 3.7214 C 0 0 0 0 0 0 1.4097 3.5080 0.1013 C 0 0 0 0 0 0 1.2545 2.0055 -0.0356 C 0 0 0 0 0 0 -0.0038 1.4039 0.1757 C 0 0 0 0 0 0 -0.1433 0.0073 0.0705 C 0 0 0 0 0 0 0.9585 -0.8085 -0.2510 C 0 0 0 0 0 0 2.2180 -0.1996 -0.4725 C 0 0 0 0 0 0 2.3632 1.1976 -0.3671 C 0 0 0 0 0 0 0.7248 -2.1624 -0.3283 O 0 0 0 0 0 0 1.7979 -3.0125 -0.7085 C 0 0 0 0 0 0 6.0242 7.0237 8.8638 H 0 0 0 0 0 0 5.7550 5.3409 9.3176 H 0 0 0 0 0 0 5.9585 5.7759 7.6293 H 0 0 0 0 0 0 1.3118 7.4095 7.4062 H 0 0 0 0 0 0 1.0362 5.6950 7.8526 H 0 0 0 0 0 0 4.8078 6.9093 11.2552 H 0 0 0 0 0 0 3.1595 7.6232 12.9936 H 0 0 0 0 0 0 0.7519 7.8613 12.4221 H 0 0 0 0 0 0 -0.0484 7.3886 10.0999 H 0 0 0 0 0 0 1.4775 5.8902 5.7777 H 0 0 0 0 0 0 3.2433 5.9040 3.4745 H 0 0 0 0 0 0 0.9619 6.8235 3.3018 H 0 0 0 0 0 0 0.2609 5.2701 3.6855 H 0 0 0 0 0 0 1.9500 5.9484 1.2153 H 0 0 0 0 0 0 0.2296 5.6251 1.2447 H 0 0 0 0 0 0 2.8423 2.4052 2.1301 H 0 0 0 0 0 0 3.5668 3.9536 1.7563 H 0 0 0 0 0 0 3.6093 3.5463 4.1806 H 0 0 0 0 0 0 1.8911 3.2571 4.2283 H 0 0 0 0 0 0 2.3028 3.8521 -0.4244 H 0 0 0 0 0 0 0.5589 3.9749 -0.3991 H 0 0 0 0 0 0 -0.8778 1.9949 0.4101 H 0 0 0 0 0 0 -1.1085 -0.4536 0.2299 H 0 0 0 0 0 0 3.0873 -0.7876 -0.7283 H 0 0 0 0 0 0 3.3359 1.6334 -0.5483 H 0 0 0 0 0 0 2.1773 -2.7585 -1.6992 H 0 0 0 0 0 0 2.6145 -2.9720 0.0135 H 0 0 0 0 0 0 1.4442 -4.0429 -0.7466 H 0 0 0 0 0 0 1.4535 3.9106 1.5307 N 0 3 0 0 0 0 0.6957 3.4032 1.9674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 56 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 56 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03794993 > 64.519 > 6.39258e-05 > 1 > ZINC03794993-1626 $$$$ ZINC03795003 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.7368 -5.0884 5.0683 C 0 0 0 0 0 0 0.8945 -5.2338 3.5825 C 0 0 0 0 0 0 1.0605 -6.4592 2.8538 C 0 0 0 0 0 0 1.1370 -7.8376 3.1584 C 0 0 0 0 0 0 1.3114 -8.7973 2.1362 C 0 0 0 0 0 0 1.4131 -8.3978 0.7867 C 0 0 0 0 0 0 1.3403 -7.0308 0.4547 C 0 0 0 0 0 0 1.1666 -6.0975 1.4893 C 0 0 0 0 0 0 1.0730 -4.7288 1.3715 O 0 0 0 0 0 0 0.9082 -4.2209 2.6429 C 0 0 0 0 0 0 0.7824 -2.7520 2.7716 C 0 0 0 0 0 0 0.6373 -2.1925 3.8564 O 0 0 0 0 0 0 0.8433 -2.0696 1.6208 N 0 0 0 0 0 0 0.7052 -0.6229 1.5048 C 0 0 0 0 0 0 0.3345 -0.2198 0.0689 C 0 0 0 0 0 0 0.2268 1.3119 -0.0636 C 0 0 0 0 0 0 1.8710 1.6212 1.7543 C 0 0 0 0 0 0 2.0039 0.0969 1.9141 C 0 0 0 0 0 0 1.4311 3.4594 0.1384 C 0 0 0 0 0 0 2.8231 4.0613 0.1667 C 0 0 0 0 0 0 3.2761 4.7666 1.3021 C 0 0 0 0 0 0 4.5772 5.3058 1.3312 C 0 0 0 0 0 0 5.4432 5.1497 0.2213 C 0 0 0 0 0 0 4.9785 4.4518 -0.9100 C 0 0 0 0 0 0 3.6790 3.9125 -0.9447 C 0 0 0 0 0 0 6.7284 5.6381 0.1629 O 0 0 0 0 0 0 7.2126 6.3987 1.2610 C 0 0 0 0 0 0 -0.2099 -4.6094 5.3203 H 0 0 0 0 0 0 0.7584 -6.0546 5.5729 H 0 0 0 0 0 0 1.5356 -4.4798 5.4931 H 0 0 0 0 0 0 1.0602 -8.1569 4.1870 H 0 0 0 0 0 0 1.3672 -9.8480 2.3896 H 0 0 0 0 0 0 1.5461 -9.1413 0.0118 H 0 0 0 0 0 0 1.4154 -6.7057 -0.5710 H 0 0 0 0 0 0 0.9520 -2.6538 0.8019 H 0 0 0 0 0 0 -0.1015 -0.3066 2.1719 H 0 0 0 0 0 0 -0.6166 -0.6777 -0.2111 H 0 0 0 0 0 0 1.0756 -0.6034 -0.6350 H 0 0 0 0 0 0 0.0011 1.5646 -1.1013 H 0 0 0 0 0 0 -0.6103 1.6765 0.5356 H 0 0 0 0 0 0 1.1320 2.0037 2.4612 H 0 0 0 0 0 0 2.8237 2.0814 2.0203 H 0 0 0 0 0 0 2.2477 -0.1331 2.9537 H 0 0 0 0 0 0 2.8434 -0.2706 1.3212 H 0 0 0 0 0 0 0.9963 3.6788 -0.8388 H 0 0 0 0 0 0 0.7881 3.9424 0.8770 H 0 0 0 0 0 0 2.6364 4.9079 2.1622 H 0 0 0 0 0 0 4.8911 5.8401 2.2160 H 0 0 0 0 0 0 5.6337 4.3398 -1.7631 H 0 0 0 0 0 0 3.3566 3.3964 -1.8380 H 0 0 0 0 0 0 6.6050 7.2889 1.4294 H 0 0 0 0 0 0 7.2454 5.8042 2.1749 H 0 0 0 0 0 0 8.2290 6.7302 1.0483 H 0 0 0 0 0 0 1.4804 1.9919 0.3645 N 0 3 0 0 0 0 2.2212 1.6597 -0.2383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 54 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03795003 > 42.7092 > 5.17825e-05 > 1 > ZINC03795003-1627 $$$$ ZINC03795011 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 9.3739 -0.2334 0.6000 C 0 0 0 0 0 0 8.5703 0.6049 1.4188 O 0 0 0 0 0 0 7.2318 0.3093 1.5465 C 0 0 0 0 0 0 6.5801 -0.7469 0.8674 C 0 0 0 0 0 0 5.2041 -0.9698 1.0580 C 0 0 0 0 0 0 4.4602 -0.1431 1.9264 C 0 0 0 0 0 0 5.0975 0.9128 2.6176 C 0 0 0 0 0 0 6.4828 1.1278 2.4138 C 0 0 0 0 0 0 4.3137 1.6923 3.4426 O 0 0 0 0 0 0 4.9567 2.6787 4.2426 C 0 0 0 0 0 0 2.9750 -0.4040 2.1221 C 0 0 0 0 0 0 0.7694 -0.2985 1.0271 C 0 0 0 0 0 0 -0.0552 0.3108 -0.1229 C 0 0 0 0 0 0 -0.0982 1.8427 -0.0150 C 0 0 0 0 0 0 1.3419 2.3854 0.0274 C 0 0 0 0 0 0 2.1502 1.7440 1.1688 C 0 0 0 0 0 0 -0.8490 2.4208 -1.1229 N 0 0 0 0 0 0 -1.3831 3.6478 -1.1241 C 0 0 0 0 0 0 -1.2552 4.4286 -0.1843 O 0 0 0 0 0 0 -2.1365 4.0079 -2.3386 C 0 0 0 0 0 0 -2.8015 5.1656 -2.6665 C 0 0 0 0 0 0 -3.3553 4.9655 -3.9715 C 0 0 0 0 0 0 -4.1305 5.7076 -4.8910 C 0 0 0 0 0 0 -4.5006 5.1532 -6.1367 C 0 0 0 0 0 0 -4.1030 3.8454 -6.4879 C 0 0 0 0 0 0 -3.3298 3.0840 -5.5897 C 0 0 0 0 0 0 -2.9746 3.6564 -4.3583 C 0 0 0 0 0 0 -2.2284 3.0794 -3.3521 O 0 0 0 0 0 0 9.3693 -1.2641 0.9571 H 0 0 0 0 0 0 9.0459 -0.2086 -0.4400 H 0 0 0 0 0 0 10.4051 0.1190 0.6275 H 0 0 0 0 0 0 7.1197 -1.4016 0.1987 H 0 0 0 0 0 0 4.7368 -1.7929 0.5365 H 0 0 0 0 0 0 7.0113 1.9252 2.9149 H 0 0 0 0 0 0 5.7155 2.2375 4.8908 H 0 0 0 0 0 0 5.4149 3.4551 3.6283 H 0 0 0 0 0 0 4.2193 3.1617 4.8839 H 0 0 0 0 0 0 2.6517 -0.0940 3.1176 H 0 0 0 0 0 0 2.8257 -1.4847 2.0873 H 0 0 0 0 0 0 0.2682 -0.1109 1.9792 H 0 0 0 0 0 0 0.8065 -1.3823 0.9029 H 0 0 0 0 0 0 -1.0702 -0.0912 -0.0960 H 0 0 0 0 0 0 0.3662 0.0102 -1.0840 H 0 0 0 0 0 0 -0.6067 2.1113 0.9151 H 0 0 0 0 0 0 1.8400 2.2104 -0.9279 H 0 0 0 0 0 0 1.3296 3.4689 0.1649 H 0 0 0 0 0 0 1.7441 2.0547 2.1337 H 0 0 0 0 0 0 3.1680 2.1316 1.1198 H 0 0 0 0 0 0 -1.0471 1.8853 -1.9581 H 0 0 0 0 0 0 -2.8864 6.0499 -2.0525 H 0 0 0 0 0 0 -4.4431 6.7096 -4.6369 H 0 0 0 0 0 0 -5.0949 5.7359 -6.8284 H 0 0 0 0 0 0 -4.3931 3.4314 -7.4446 H 0 0 0 0 0 0 -3.0167 2.0826 -5.8395 H 0 0 0 0 0 0 2.1509 0.2557 1.0751 N 0 3 0 0 0 0 2.5992 0.0250 0.1992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 55 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03795011 > 27.9174 > 9.31876e-05 > 1 > ZINC03795011-1628 $$$$ ZINC03795463 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.2928 -7.3078 5.2053 C 0 0 0 0 0 0 -5.9158 -7.0216 5.2353 C 0 0 0 0 0 0 -5.3778 -6.0544 4.3639 C 0 0 0 0 0 0 -6.2036 -5.3582 3.4516 C 0 0 0 0 0 0 -7.5851 -5.6576 3.4341 C 0 0 0 0 0 0 -8.1279 -6.6246 4.3027 C 0 0 0 0 0 0 -5.6384 -4.3450 2.5404 C 0 0 0 0 0 0 -6.3170 -3.1263 2.3055 C 0 0 0 0 0 0 -5.7823 -2.1557 1.4349 C 0 0 0 0 0 0 -4.5606 -2.4056 0.7839 C 0 0 0 0 0 0 -3.8642 -3.6071 1.0094 C 0 0 0 0 0 0 -4.4070 -4.5715 1.8821 C 0 0 0 0 0 0 -3.8508 -1.1514 -0.2777 S 0 0 0 0 0 0 -4.9154 -0.2880 -0.8100 O 0 0 0 0 0 0 -2.8990 -1.7824 -1.2021 O 0 0 0 0 0 0 -2.8570 -0.0866 0.8349 C 0 0 0 0 0 0 -2.5694 1.3073 0.2318 C 0 0 2 0 0 0 -2.2117 1.3312 -1.2963 C 0 0 0 0 0 0 0.1614 1.7266 -0.9324 C 0 0 0 0 0 0 -0.0666 1.4913 0.5868 C 0 0 0 0 0 0 -1.4440 2.0673 1.0030 C 0 0 0 0 0 0 -1.4307 3.5529 0.5549 C 0 0 0 0 0 0 -1.3863 3.6206 -0.9943 C 0 0 0 0 0 0 -3.7565 2.0563 0.4087 O 0 0 0 0 0 0 -7.7076 -8.0504 5.8723 H 0 0 0 0 0 0 -5.2722 -7.5440 5.9284 H 0 0 0 0 0 0 -4.3196 -5.8434 4.4076 H 0 0 0 0 0 0 -8.2410 -5.1513 2.7410 H 0 0 0 0 0 0 -9.1855 -6.8445 4.2744 H 0 0 0 0 0 0 -7.2561 -2.9297 2.8038 H 0 0 0 0 0 0 -6.3087 -1.2280 1.2614 H 0 0 0 0 0 0 -2.9265 -3.7924 0.5055 H 0 0 0 0 0 0 -3.8785 -5.5016 2.0375 H 0 0 0 0 0 0 -1.9544 -0.6540 1.0525 H 0 0 0 0 0 0 -3.3972 0.0005 1.7789 H 0 0 0 0 0 0 -3.0747 1.5989 -1.9095 H 0 0 0 0 0 0 -1.8842 0.3567 -1.6536 H 0 0 0 0 0 0 0.4546 0.7961 -1.4229 H 0 0 0 0 0 0 0.9849 2.4262 -1.0900 H 0 0 0 0 0 0 0.0020 0.4287 0.8208 H 0 0 0 0 0 0 0.7313 1.9660 1.1610 H 0 0 0 0 0 0 -1.5873 1.9998 2.0832 H 0 0 0 0 0 0 -2.3025 4.0904 0.9335 H 0 0 0 0 0 0 -0.5679 4.0652 0.9839 H 0 0 0 0 0 0 -0.6378 4.3446 -1.3210 H 0 0 0 0 0 0 -2.3442 3.9703 -1.3854 H 0 0 0 0 0 0 -4.4873 1.5967 -0.0026 H 0 0 0 0 0 0 -1.0824 2.2699 -1.5499 N 0 3 0 0 0 0 -0.9546 2.3468 -2.5498 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 48 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03795463 > 17_R_24_16_18_21 > 40.1095 > 8.14423e-05 > 1 > 17_R_24_16_18_21 > 17_R_24_16_18_21 > ZINC03795463-1629 $$$$ ZINC03795472 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.9319 7.6992 0.2283 C 0 0 0 0 0 0 -6.4457 7.3381 0.2125 C 0 0 0 0 0 0 -6.3302 5.9246 0.1379 O 0 0 0 0 0 0 -5.0694 5.3703 0.1166 C 0 0 0 0 0 0 -4.9916 3.9668 0.0510 C 0 0 0 0 0 0 -3.7449 3.3133 0.0244 C 0 0 0 0 0 0 -2.5399 4.0482 0.0633 C 0 0 0 0 0 0 -2.6203 5.4567 0.1300 C 0 0 0 0 0 0 -3.8659 6.1146 0.1559 C 0 0 0 0 0 0 -1.2337 3.3627 0.0352 C 0 0 0 0 0 0 -1.0131 2.2612 -0.8219 C 0 0 0 0 0 0 0.2316 1.6022 -0.8505 C 0 0 0 0 0 0 1.2791 2.0385 -0.0165 C 0 0 0 0 0 0 1.0740 3.1347 0.8436 C 0 0 0 0 0 0 -0.1733 3.7893 0.8661 C 0 0 0 0 0 0 2.5642 1.3609 -0.0438 C 0 0 0 0 0 0 3.6373 0.7794 -0.0695 C 0 0 0 0 0 0 4.9258 0.0607 -0.0972 C 0 0 2 0 0 0 6.1176 1.0017 -0.4730 C 0 0 0 0 0 0 6.1690 0.2504 -2.7953 C 0 0 0 0 0 0 4.8978 -0.6070 -2.5444 C 0 0 0 0 0 0 4.9156 -1.1448 -1.0907 C 0 0 0 0 0 0 6.2409 -1.9360 -0.9460 C 0 0 0 0 0 0 7.4393 -0.9628 -1.0882 C 0 0 0 0 0 0 5.1883 -0.4516 1.1890 O 0 0 0 0 0 0 -8.0719 8.7787 0.2852 H 0 0 0 0 0 0 -8.4294 7.3432 -0.6741 H 0 0 0 0 0 0 -8.4331 7.2501 1.0860 H 0 0 0 0 0 0 -5.9678 7.7123 1.1192 H 0 0 0 0 0 0 -5.9640 7.8057 -0.6477 H 0 0 0 0 0 0 -5.9025 3.3867 0.0236 H 0 0 0 0 0 0 -3.7221 2.2344 -0.0159 H 0 0 0 0 0 0 -1.7175 6.0487 0.1523 H 0 0 0 0 0 0 -3.8708 7.1925 0.2044 H 0 0 0 0 0 0 -1.8058 1.9200 -1.4724 H 0 0 0 0 0 0 0.3708 0.7622 -1.5155 H 0 0 0 0 0 0 1.8647 3.4790 1.4946 H 0 0 0 0 0 0 -0.3203 4.6215 1.5396 H 0 0 0 0 0 0 5.7667 1.9701 -0.8372 H 0 0 0 0 0 0 6.7343 1.2278 0.3995 H 0 0 0 0 0 0 5.8928 1.2389 -3.1671 H 0 0 0 0 0 0 6.7870 -0.2062 -3.5709 H 0 0 0 0 0 0 4.8585 -1.4357 -3.2537 H 0 0 0 0 0 0 3.9973 -0.0203 -2.7338 H 0 0 0 0 0 0 4.0619 -1.8024 -0.9116 H 0 0 0 0 0 0 6.2945 -2.7193 -1.7040 H 0 0 0 0 0 0 6.2878 -2.4567 0.0124 H 0 0 0 0 0 0 8.1682 -1.3596 -1.7970 H 0 0 0 0 0 0 7.9595 -0.8651 -0.1329 H 0 0 0 0 0 0 4.3801 -0.4637 1.6884 H 0 0 0 0 0 0 6.9568 0.3761 -1.5347 N 0 3 0 0 0 0 7.7577 0.9705 -1.6978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 3 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 51 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03795472 > 18_S_25_19_17_22 > 58.5184 > 0.000105335 > 1 > 18_S_25_19_17_22 > 18_S_25_19_17_22 > ZINC03795472-1630 $$$$ ZINC03795564 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.4404 7.5836 -4.4240 C 0 0 0 0 0 0 -2.1402 7.5300 -3.2035 C 0 0 0 0 0 0 -1.5344 6.9591 -2.0675 C 0 0 0 0 0 0 -0.2254 6.4371 -2.1494 C 0 0 0 0 0 0 0.4745 6.4973 -3.3733 C 0 0 0 0 0 0 -0.1327 7.0686 -4.5082 C 0 0 0 0 0 0 0.4273 5.8100 -0.9315 C 0 0 0 0 0 0 0.4909 4.2697 -1.0116 C 0 0 0 0 0 0 1.1758 3.6664 0.2267 C 0 0 0 0 0 0 1.2279 2.1298 0.1514 C 0 0 0 0 0 0 -0.8025 2.0862 -1.2366 C 0 0 0 0 0 0 -0.8962 3.6205 -1.1898 C 0 0 0 0 0 0 -0.1169 0.0603 0.0294 C 0 0 0 0 0 0 -1.4783 -0.5375 0.4326 C 0 0 0 0 0 0 -1.4661 -2.0788 0.4093 C 0 0 0 0 0 0 -2.8073 -2.6448 0.6412 N 0 0 0 0 0 0 -3.1993 -3.1058 1.9360 C 0 0 0 0 0 0 -2.5015 -2.7830 3.1199 C 0 0 0 0 0 0 -2.8534 -3.2300 4.3382 N 0 0 0 0 0 0 -3.9189 -4.0501 4.4342 C 0 0 0 0 0 0 -4.6863 -4.4345 3.3226 C 0 0 0 0 0 0 -4.3299 -3.9424 2.0593 C 0 0 0 0 0 0 -5.0546 -4.2987 0.9501 O 0 0 0 0 0 0 -5.0697 -3.3413 -0.1135 C 0 0 0 0 0 0 -3.6815 -2.7321 -0.3908 C 0 0 0 0 0 0 -3.4265 -2.2843 -1.5088 O 0 0 0 0 0 0 -1.9038 8.0272 -5.2940 H 0 0 0 0 0 0 -3.1406 7.9342 -3.1393 H 0 0 0 0 0 0 -2.0816 6.9306 -1.1363 H 0 0 0 0 0 0 1.4813 6.1124 -3.4492 H 0 0 0 0 0 0 0.4059 7.1191 -5.4440 H 0 0 0 0 0 0 -0.1106 6.1243 -0.0356 H 0 0 0 0 0 0 1.4326 6.2241 -0.8361 H 0 0 0 0 0 0 1.0937 4.0166 -1.8864 H 0 0 0 0 0 0 0.6522 3.9785 1.1323 H 0 0 0 0 0 0 2.1901 4.0608 0.3158 H 0 0 0 0 0 0 1.6873 1.7471 1.0647 H 0 0 0 0 0 0 1.8697 1.8183 -0.6756 H 0 0 0 0 0 0 -0.2546 1.7772 -2.1293 H 0 0 0 0 0 0 -1.8089 1.6797 -1.3386 H 0 0 0 0 0 0 -1.5623 3.9338 -0.3841 H 0 0 0 0 0 0 -1.3596 3.9720 -2.1140 H 0 0 0 0 0 0 0.2058 -0.3364 -0.9356 H 0 0 0 0 0 0 0.6233 -0.2771 0.7575 H 0 0 0 0 0 0 -1.7641 -0.1916 1.4271 H 0 0 0 0 0 0 -2.2563 -0.1898 -0.2470 H 0 0 0 0 0 0 -1.0961 -2.4278 -0.5582 H 0 0 0 0 0 0 -0.7439 -2.4756 1.1231 H 0 0 0 0 0 0 -1.6399 -2.1331 3.1089 H 0 0 0 0 0 0 -4.1687 -4.4036 5.4238 H 0 0 0 0 0 0 -5.5354 -5.0920 3.4415 H 0 0 0 0 0 0 -5.7675 -2.5398 0.1306 H 0 0 0 0 0 0 -5.4394 -3.8262 -1.0173 H 0 0 0 0 0 0 -0.1314 1.5476 -0.0200 N 0 3 0 0 0 0 -0.6714 1.8592 0.7756 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 54 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03795564 > 36.3014 > 9.4401e-05 > 1 > ZINC03795564-1631 $$$$ ZINC03795564 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.7543 7.2820 -4.6420 C 0 0 0 0 0 0 -2.2591 7.4048 -3.3335 C 0 0 0 0 0 0 -1.5026 6.9425 -2.2392 C 0 0 0 0 0 0 -0.2374 6.3532 -2.4510 C 0 0 0 0 0 0 0.2675 6.2372 -3.7637 C 0 0 0 0 0 0 -0.4905 6.6998 -4.8566 C 0 0 0 0 0 0 0.5773 5.8435 -1.2766 C 0 0 0 0 0 0 0.6002 4.3023 -1.1864 C 0 0 0 0 0 0 1.4222 3.8168 0.0201 C 0 0 0 0 0 0 1.4322 2.2803 0.1170 C 0 0 0 0 0 0 -0.7496 2.1509 -1.0047 C 0 0 0 0 0 0 -0.8104 3.6826 -1.1220 C 0 0 0 0 0 0 0.0348 0.2558 0.4011 C 0 0 0 0 0 0 -1.2698 -0.2595 1.0586 C 0 0 0 0 0 0 -1.4159 -1.8041 0.9592 C 0 0 0 0 0 0 -2.8190 -2.2846 0.9907 N 0 0 0 0 0 0 -3.3080 -3.1512 2.0292 C 0 0 0 0 0 0 -2.6502 -3.3205 3.2758 C 0 0 0 0 0 0 -4.2503 -4.9336 3.9896 C 0 0 0 0 0 0 -4.9538 -4.8060 2.7761 C 0 0 0 0 0 0 -4.4917 -3.9036 1.7990 C 0 0 0 0 0 0 -5.1718 -3.7951 0.6148 O 0 0 0 0 0 0 -5.0603 -2.5391 -0.0589 C 0 0 0 0 0 0 -3.6145 -2.0121 -0.0777 C 0 0 0 0 0 0 -3.2270 -1.3408 -1.0324 O 0 0 0 0 0 0 -2.3316 7.6448 -5.4810 H 0 0 0 0 0 0 -3.2243 7.8637 -3.1715 H 0 0 0 0 0 0 -1.8998 7.0525 -1.2406 H 0 0 0 0 0 0 1.2403 5.8020 -3.9420 H 0 0 0 0 0 0 -0.1002 6.6180 -5.8613 H 0 0 0 0 0 0 0.1829 6.2751 -0.3553 H 0 0 0 0 0 0 1.5930 6.2310 -1.3759 H 0 0 0 0 0 0 1.0842 3.9352 -2.0940 H 0 0 0 0 0 0 1.0244 4.2483 0.9404 H 0 0 0 0 0 0 2.4476 4.1832 -0.0632 H 0 0 0 0 0 0 1.9962 1.9874 1.0044 H 0 0 0 0 0 0 1.9585 1.8571 -0.7415 H 0 0 0 0 0 0 -0.3125 1.7312 -1.9133 H 0 0 0 0 0 0 -1.7675 1.7638 -0.9510 H 0 0 0 0 0 0 -1.3678 4.1066 -0.2851 H 0 0 0 0 0 0 -1.3756 3.9431 -2.0194 H 0 0 0 0 0 0 0.2025 -0.2370 -0.5593 H 0 0 0 0 0 0 0.8723 -0.0382 1.0366 H 0 0 0 0 0 0 -1.3123 0.0478 2.1045 H 0 0 0 0 0 0 -2.1228 0.2256 0.5877 H 0 0 0 0 0 0 -0.9962 -2.1416 0.0076 H 0 0 0 0 0 0 -0.7821 -2.2895 1.6991 H 0 0 0 0 0 0 -1.7538 -2.7962 3.5756 H 0 0 0 0 0 0 -4.5463 -5.6045 4.7893 H 0 0 0 0 0 0 -5.8451 -5.3930 2.5876 H 0 0 0 0 0 0 -5.7048 -1.8039 0.4244 H 0 0 0 0 0 0 -5.4187 -2.6559 -1.0824 H 0 0 0 0 0 0 0.0490 1.7309 0.1829 N 0 3 0 0 0 0 -0.3790 2.1626 0.9900 H 0 0 0 0 0 0 -3.1385 -4.1898 4.1955 N 0 3 0 0 0 0 -2.6436 -4.3001 5.0873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 53 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 48 1 0 0 0 18 55 2 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03795564 > 143.36 > 0.000103359 > 1 > ZINC03795564-1632 $$$$ ZINC03795706 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.1145 4.4257 0.0091 C 0 0 0 0 0 0 0.9556 3.6211 -0.1561 O 0 0 0 0 0 0 1.0956 2.2531 -0.0921 C 0 0 0 0 0 0 -0.0813 1.4884 -0.2080 C 0 0 0 0 0 0 -0.0389 0.0826 -0.1554 C 0 0 0 0 0 0 1.1939 -0.5808 0.0120 C 0 0 0 0 0 0 2.3787 0.1753 0.1309 C 0 0 0 0 0 0 2.3315 1.5823 0.0795 C 0 0 0 0 0 0 1.2442 -2.0938 0.0526 C 0 0 0 0 0 0 1.4044 -2.6828 -1.3619 C 0 0 0 0 0 0 2.6581 -4.7721 -0.8580 C 0 0 0 0 0 0 2.5647 -6.3060 -0.7953 C 0 0 0 0 0 0 2.2144 -6.9046 -2.1714 C 0 0 0 0 0 0 0.9258 -6.2401 -2.7006 C 0 0 0 0 0 0 1.0578 -4.7088 -2.7279 C 0 0 0 0 0 0 2.0940 -8.4368 -2.0931 C 0 0 0 0 0 0 0.9919 -8.9642 -1.9573 O 0 0 0 0 0 0 3.3561 -9.2295 -2.1550 C 0 0 0 0 0 0 4.5895 -8.7084 -2.2516 N 0 0 0 0 0 0 5.5299 -9.7352 -2.2875 C 0 0 0 0 0 0 6.9284 -9.5861 -2.3893 C 0 0 0 0 0 0 7.7826 -10.7068 -2.4140 C 0 0 0 0 0 0 7.2438 -12.0048 -2.3352 C 0 0 0 0 0 0 5.8516 -12.1849 -2.2326 C 0 0 0 0 0 0 5.0080 -11.0593 -2.2094 C 0 0 0 0 0 0 3.2535 -10.9962 -2.0896 S 0 0 0 0 0 0 2.8446 4.2402 -0.7798 H 0 0 0 0 0 0 1.8327 5.4773 -0.0445 H 0 0 0 0 0 0 2.5809 4.2593 0.9810 H 0 0 0 0 0 0 -1.0280 1.9947 -0.3342 H 0 0 0 0 0 0 -0.9632 -0.4703 -0.2412 H 0 0 0 0 0 0 3.3348 -0.3092 0.2670 H 0 0 0 0 0 0 3.2576 2.1287 0.1762 H 0 0 0 0 0 0 2.0658 -2.3856 0.7072 H 0 0 0 0 0 0 0.3302 -2.4599 0.5234 H 0 0 0 0 0 0 0.5762 -2.3114 -1.9690 H 0 0 0 0 0 0 2.3150 -2.3051 -1.8315 H 0 0 0 0 0 0 3.4987 -4.4787 -1.4906 H 0 0 0 0 0 0 2.8782 -4.3972 0.1418 H 0 0 0 0 0 0 1.8205 -6.6074 -0.0550 H 0 0 0 0 0 0 3.5165 -6.7115 -0.4448 H 0 0 0 0 0 0 3.0255 -6.6869 -2.8679 H 0 0 0 0 0 0 0.0693 -6.5249 -2.0855 H 0 0 0 0 0 0 0.7065 -6.6086 -3.7050 H 0 0 0 0 0 0 0.1160 -4.2800 -3.0761 H 0 0 0 0 0 0 1.8215 -4.4120 -3.4501 H 0 0 0 0 0 0 7.3480 -8.5947 -2.4515 H 0 0 0 0 0 0 8.8528 -10.5721 -2.4940 H 0 0 0 0 0 0 7.9019 -12.8645 -2.3550 H 0 0 0 0 0 0 5.4300 -13.1784 -2.1729 H 0 0 0 0 0 0 1.3989 -4.1707 -1.3820 N 0 3 0 0 0 0 0.6496 -4.4616 -0.7681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03795706 > 49.8728 > 7.44577e-05 > 1 > ZINC03795706-1633 $$$$ ZINC03796360 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -2.0843 3.7429 1.2930 C 0 0 0 0 0 0 -2.1520 2.6812 0.3729 C 0 0 0 0 0 0 -0.9811 1.9902 0.0045 C 0 0 0 0 0 0 0.2766 2.3478 0.5519 C 0 0 0 0 0 0 0.3259 3.4210 1.4759 C 0 0 0 0 0 0 -0.8442 4.1128 1.8441 C 0 0 0 0 0 0 1.5609 1.5968 0.1451 C 0 0 0 0 0 0 2.4557 1.3599 1.3802 C 0 0 0 0 0 0 3.5867 2.1649 1.6741 C 0 0 0 0 0 0 4.3682 1.9185 2.8201 C 0 0 0 0 0 0 4.0317 0.8676 3.6922 C 0 0 0 0 0 0 2.9085 0.0662 3.4209 C 0 0 0 0 0 0 2.1270 0.3139 2.2762 C 0 0 0 0 0 0 2.3008 2.3347 -0.9632 C 0 0 0 0 0 0 2.9215 1.6487 -1.9791 N 0 0 0 0 0 0 3.3948 2.6470 -2.7130 C 0 0 0 0 0 0 3.1309 3.8752 -2.2171 O 0 0 0 0 0 0 2.4038 3.6609 -1.0406 N 0 0 0 0 0 0 4.1478 2.5462 -4.0030 C 0 0 2 0 0 0 4.3316 1.4757 -4.1165 H 0 0 0 0 0 0 5.5384 3.2374 -3.9729 C 0 0 0 0 0 0 4.9191 4.9932 -5.5385 C 0 0 0 0 0 0 3.4394 4.5319 -5.4220 C 0 0 0 0 0 0 3.3759 2.9905 -5.2739 C 0 0 0 0 0 0 4.1467 2.3992 -6.4798 C 0 0 0 0 0 0 5.6416 2.8250 -6.4001 C 0 0 0 0 0 0 1.2389 0.3336 -0.4085 O 0 0 0 0 0 0 -2.9831 4.2707 1.5786 H 0 0 0 0 0 0 -3.1047 2.3927 -0.0477 H 0 0 0 0 0 0 -1.0619 1.1755 -0.7005 H 0 0 0 0 0 0 1.2663 3.7254 1.9114 H 0 0 0 0 0 0 -0.7908 4.9268 2.5529 H 0 0 0 0 0 0 3.8669 2.9927 1.0409 H 0 0 0 0 0 0 5.2239 2.5416 3.0380 H 0 0 0 0 0 0 4.6280 0.6808 4.5742 H 0 0 0 0 0 0 2.6407 -0.7362 4.0938 H 0 0 0 0 0 0 1.2592 -0.3030 2.0858 H 0 0 0 0 0 0 5.5660 4.0308 -3.2229 H 0 0 0 0 0 0 6.3101 2.5222 -3.6834 H 0 0 0 0 0 0 5.1265 5.7858 -4.8166 H 0 0 0 0 0 0 5.1062 5.4239 -6.5243 H 0 0 0 0 0 0 2.8766 4.8532 -6.3008 H 0 0 0 0 0 0 2.9541 5.0192 -4.5743 H 0 0 0 0 0 0 2.3457 2.6281 -5.2583 H 0 0 0 0 0 0 3.7017 2.7460 -7.4149 H 0 0 0 0 0 0 4.0629 1.3106 -6.5010 H 0 0 0 0 0 0 5.9685 3.2373 -7.3568 H 0 0 0 0 0 0 6.2758 1.9570 -6.2090 H 0 0 0 0 0 0 1.9350 0.2001 -1.0422 H 0 0 0 0 0 0 5.8299 3.8322 -5.3130 N 0 3 0 0 0 0 6.7870 4.1625 -5.3276 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 50 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03796360 > 19_S_16_21_24_20 > 112.523 > 0.000116583 > 1 > 19_S_16_21_24_20 > 19_S_16_21_24_20 > ZINC03796360-1634 $$$$ ZINC03796910 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.4098 6.2522 1.3595 C 0 0 0 0 0 0 2.2454 5.3756 1.8839 C 0 0 0 0 0 0 1.1230 5.3120 0.8155 C 0 0 0 0 0 0 1.6549 6.0298 3.1740 C 0 0 0 0 0 0 0.8689 7.3614 3.0111 C 0 0 0 0 0 0 0.4097 8.0425 4.3408 C 0 0 1 0 0 0 1.6255 8.7155 5.0508 C 0 0 0 0 0 0 2.1541 9.9671 4.3384 C 0 0 0 0 0 0 1.0086 10.9320 4.0377 C 0 0 0 0 0 0 1.2432 12.1259 3.9062 O 0 0 0 0 0 0 -0.2309 10.4515 3.8951 N 0 0 0 0 0 0 -0.6151 9.1686 3.9616 C 0 0 0 0 0 0 -1.7695 8.8895 3.6525 O 0 0 0 0 0 0 -0.2585 6.9679 5.2480 C 0 0 0 0 0 0 -1.3664 6.2165 4.7733 C 0 0 0 0 0 0 -1.9624 5.2092 5.5548 C 0 0 0 0 0 0 -1.4554 4.9170 6.8315 C 0 0 0 0 0 0 -0.3503 5.6340 7.3196 C 0 0 0 0 0 0 0.2441 6.6430 6.5373 C 0 0 0 0 0 0 3.4453 3.7947 3.4738 C 0 0 0 0 0 0 3.4416 3.2850 1.0697 C 0 0 0 0 0 0 3.1457 1.7984 1.0992 C 0 0 0 0 0 0 1.8962 1.3222 0.6441 C 0 0 0 0 0 0 1.6082 -0.0554 0.6862 C 0 0 0 0 0 0 2.5663 -0.9614 1.1785 C 0 0 0 0 0 0 3.8163 -0.4918 1.6238 C 0 0 0 0 0 0 4.1081 0.8850 1.5829 C 0 0 0 0 0 0 3.8442 5.8716 0.4349 H 0 0 0 0 0 0 3.0792 7.2656 1.1309 H 0 0 0 0 0 0 4.2161 6.3437 2.0881 H 0 0 0 0 0 0 0.2461 4.7762 1.1831 H 0 0 0 0 0 0 0.7881 6.3081 0.5234 H 0 0 0 0 0 0 1.4226 4.8401 -0.1183 H 0 0 0 0 0 0 0.9902 5.3064 3.6478 H 0 0 0 0 0 0 2.4581 6.2114 3.8873 H 0 0 0 0 0 0 1.4373 8.0726 2.4147 H 0 0 0 0 0 0 -0.0246 7.1555 2.4200 H 0 0 0 0 0 0 1.3160 9.0582 6.0401 H 0 0 0 0 0 0 2.4404 8.0130 5.2161 H 0 0 0 0 0 0 2.8885 10.4754 4.9652 H 0 0 0 0 0 0 2.6611 9.7190 3.4065 H 0 0 0 0 0 0 -0.9481 11.1222 3.6729 H 0 0 0 0 0 0 -1.7895 6.4141 3.7989 H 0 0 0 0 0 0 -2.8197 4.6688 5.1786 H 0 0 0 0 0 0 -1.9192 4.1523 7.4388 H 0 0 0 0 0 0 0.0376 5.4144 8.3045 H 0 0 0 0 0 0 1.0919 7.1476 6.9727 H 0 0 0 0 0 0 4.3244 4.4373 3.5336 H 0 0 0 0 0 0 2.8094 3.9988 4.3355 H 0 0 0 0 0 0 3.7837 2.7664 3.6033 H 0 0 0 0 0 0 4.5165 3.4643 1.1389 H 0 0 0 0 0 0 3.1522 3.6438 0.0839 H 0 0 0 0 0 0 1.1498 1.9971 0.2487 H 0 0 0 0 0 0 0.6545 -0.4247 0.3336 H 0 0 0 0 0 0 2.3461 -2.0201 1.2050 H 0 0 0 0 0 0 4.5527 -1.1943 1.9902 H 0 0 0 0 0 0 5.0782 1.2221 1.9213 H 0 0 0 0 0 0 2.7230 3.9731 2.1806 N 0 3 2 0 0 0 1.8778 3.4275 2.2883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 58 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 58 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03796910 > 6_S_12_14_7_5 > 58_R_2_21_20_59 > 34.0646 > 0.000111145 > 1 > 6_S_12_14_7_5 > 58_R_2_21_20_59 > 6_S_12_14_7_5 > 58_R_2_21_20_59 > ZINC03796910-1635 $$$$ ZINC03797596 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.5894 3.2186 -1.2725 C 0 0 0 0 0 0 0.1237 1.1447 -2.3725 C 0 0 0 0 0 0 0.1372 1.2723 0.0863 C 0 0 0 0 0 0 -0.7521 1.4572 1.3318 C 0 0 0 0 0 0 -0.0626 0.9780 2.5715 C 0 0 0 0 0 0 -0.3744 -0.1348 3.3128 C 0 0 0 0 0 0 0.5129 -0.2299 4.3728 N 0 0 0 0 0 0 0.4813 -0.9634 5.0690 H 0 0 0 0 0 0 1.4140 0.8130 4.3577 C 0 0 0 0 0 0 1.0602 1.5997 3.2239 C 0 0 0 0 0 0 1.8301 2.7574 2.9709 C 0 0 0 0 0 0 2.9199 3.1180 3.7967 C 0 0 0 0 0 0 3.2440 2.3111 4.9098 C 0 0 0 0 0 0 2.4881 1.1560 5.1948 C 0 0 0 0 0 0 3.7123 4.3126 3.4988 C 0 0 0 0 0 0 4.7620 4.7904 4.1600 N 0 0 0 0 0 0 5.0833 5.8779 3.4041 C 0 0 0 0 0 0 4.3011 6.1030 2.3539 N 0 0 0 0 0 0 3.3781 5.0506 2.4092 O 0 0 0 0 0 0 6.2397 6.7718 3.7178 C 0 0 0 0 0 0 7.5343 6.3081 3.0699 C 0 0 0 0 0 0 8.3081 5.2969 3.6792 C 0 0 0 0 0 0 9.5103 4.8691 3.0831 C 0 0 0 0 0 0 9.9443 5.4502 1.8762 C 0 0 0 0 0 0 9.1748 6.4583 1.2641 C 0 0 0 0 0 0 7.9721 6.8868 1.8588 C 0 0 0 0 0 0 0.4037 3.6720 -1.2594 H 0 0 0 0 0 0 -1.0798 3.5182 -2.2003 H 0 0 0 0 0 0 -1.1673 3.6522 -0.4561 H 0 0 0 0 0 0 0.0960 0.0543 -2.3346 H 0 0 0 0 0 0 -0.3978 1.4495 -3.2815 H 0 0 0 0 0 0 1.1673 1.4522 -2.4640 H 0 0 0 0 0 0 0.3704 0.2088 0.0000 H 0 0 0 0 0 0 1.0950 1.7801 0.2162 H 0 0 0 0 0 0 -1.0170 2.5056 1.4696 H 0 0 0 0 0 0 -1.6946 0.9230 1.2025 H 0 0 0 0 0 0 -1.1567 -0.8723 3.1816 H 0 0 0 0 0 0 1.5800 3.3846 2.1311 H 0 0 0 0 0 0 4.0770 2.5861 5.5444 H 0 0 0 0 0 0 2.7389 0.5451 6.0499 H 0 0 0 0 0 0 6.0080 7.7879 3.3968 H 0 0 0 0 0 0 6.3735 6.8160 4.7989 H 0 0 0 0 0 0 7.9801 4.8436 4.6044 H 0 0 0 0 0 0 10.1012 4.0959 3.5530 H 0 0 0 0 0 0 10.8683 5.1238 1.4208 H 0 0 0 0 0 0 9.5093 6.9046 0.3385 H 0 0 0 0 0 0 7.3885 7.6604 1.3799 H 0 0 0 0 0 0 -0.5089 1.7391 -1.1693 N 0 3 0 0 0 0 -1.4587 1.3910 -1.1526 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 48 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03797596 > 48.4293 > 8.11316e-05 > 1 > ZINC03797596-1636 $$$$ ZINC03797656 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.3857 2.6764 -1.4421 C 0 0 0 0 0 0 -1.9194 1.5997 -0.4548 C 0 0 0 0 0 0 -1.5708 0.2740 -1.1562 C 0 0 0 0 0 0 0.2610 -0.6228 0.2672 C 0 0 0 0 0 0 0.4522 -1.0745 1.7268 C 0 0 0 0 0 0 1.8930 -0.8789 2.2140 C 0 0 0 0 0 0 -1.4835 -2.1778 -0.6018 C 0 0 1 0 0 0 -0.9235 -2.8593 0.0404 H 0 0 0 0 0 0 -2.9649 -2.5088 -0.3692 C 0 0 0 0 0 0 -3.3621 -3.8477 -0.9839 C 0 0 0 0 0 0 -4.6089 -4.4653 -0.6740 C 0 0 0 0 0 0 -4.9294 -5.7070 -1.2710 C 0 0 0 0 0 0 -4.0254 -6.3446 -2.1379 C 0 0 0 0 0 0 -2.7955 -5.7364 -2.4366 C 0 0 0 0 0 0 -2.4645 -4.4872 -1.8815 C 0 0 0 0 0 0 -1.2466 -3.9455 -2.2267 O 0 0 0 0 0 0 -1.0994 -2.5474 -2.0484 C 0 0 0 0 0 0 -5.6158 -3.8216 0.2277 C 0 0 0 0 0 0 -5.8740 -2.6197 0.1414 O 0 0 0 0 0 0 -6.2801 -4.6371 1.2484 C 0 0 0 0 0 0 -7.5108 -4.4428 1.8233 C 0 0 0 0 0 0 -7.8242 -5.4203 2.8145 C 0 0 0 0 0 0 -6.8202 -6.3363 2.9954 C 0 0 0 0 0 0 -5.4591 -6.0125 1.9552 S 0 0 0 0 0 0 -3.2793 2.3649 -1.9852 H 0 0 0 0 0 0 -2.6306 3.6030 -0.9203 H 0 0 0 0 0 0 -1.6134 2.9115 -2.1759 H 0 0 0 0 0 0 -2.7102 1.4363 0.2795 H 0 0 0 0 0 0 -1.0639 1.9893 0.0981 H 0 0 0 0 0 0 -2.4587 -0.0443 -1.7039 H 0 0 0 0 0 0 -0.7928 0.4285 -1.9068 H 0 0 0 0 0 0 0.9385 -1.1661 -0.3940 H 0 0 0 0 0 0 0.5662 0.4226 0.2011 H 0 0 0 0 0 0 -0.2159 -0.5132 2.3822 H 0 0 0 0 0 0 0.1895 -2.1259 1.8494 H 0 0 0 0 0 0 2.0006 -1.2028 3.2504 H 0 0 0 0 0 0 2.6006 -1.4574 1.6182 H 0 0 0 0 0 0 2.1953 0.1684 2.1683 H 0 0 0 0 0 0 -3.1731 -2.5190 0.7020 H 0 0 0 0 0 0 -3.6104 -1.7512 -0.8145 H 0 0 0 0 0 0 -5.8782 -6.1840 -1.0629 H 0 0 0 0 0 0 -4.2786 -7.2988 -2.5789 H 0 0 0 0 0 0 -2.1063 -6.2296 -3.1075 H 0 0 0 0 0 0 -1.7145 -2.0254 -2.7830 H 0 0 0 0 0 0 -0.0610 -2.2904 -2.2577 H 0 0 0 0 0 0 -8.1893 -3.6418 1.5644 H 0 0 0 0 0 0 -8.7613 -5.4147 3.3544 H 0 0 0 0 0 0 -6.7950 -7.1760 3.6778 H 0 0 0 0 0 0 -1.1500 -0.7784 -0.1875 N 0 3 0 0 0 0 -1.7098 -0.6085 0.6376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 7 49 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03797656 > 7_S_49_17_9_8 > 66.8278 > 6.5357e-05 > 1 > 7_S_49_17_9_8 > 7_S_49_17_9_8 > ZINC03797656-1637 $$$$ ZINC03798325 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.4342 8.3907 2.9965 C 0 0 0 0 0 0 -0.5697 7.2064 2.5421 C 0 0 0 0 0 0 -0.1433 7.3001 1.0675 C 0 0 1 0 0 0 0.3151 8.2749 0.9002 H 0 0 0 0 0 0 0.8425 6.1889 0.7071 C 0 0 0 0 0 0 0.3120 4.8703 0.3953 C 0 0 0 0 0 0 1.1562 3.9207 -0.0200 C 0 0 0 0 0 0 2.5290 4.1513 -0.1398 N 0 0 0 0 0 0 3.1058 5.3448 0.1401 C 0 0 0 0 0 0 4.3186 5.5020 0.0025 O 0 0 0 0 0 0 2.1853 6.4140 0.5937 C 0 0 0 0 0 0 2.8161 7.7739 0.8835 C 0 0 0 0 0 0 3.2443 2.9537 -0.6000 C 0 0 0 0 0 0 2.1156 1.9641 -0.7611 C 0 0 0 0 0 0 0.9092 2.5474 -0.4181 C 0 0 0 0 0 0 -0.2848 1.9373 -0.4711 N 0 0 0 0 0 0 -0.2789 0.6405 -0.8669 C 0 0 0 0 0 0 -1.4969 -0.0637 -0.9280 C 0 0 0 0 0 0 -1.5441 -1.4108 -1.3371 C 0 0 0 0 0 0 -0.3591 -2.0765 -1.6996 C 0 0 0 0 0 0 0.8723 -1.3972 -1.6499 C 0 0 0 0 0 0 0.9174 -0.0495 -1.2367 C 0 0 0 0 0 0 2.1560 0.6290 -1.1850 C 0 0 0 0 0 0 -1.3167 7.2197 0.2604 O 0 0 0 0 0 0 -1.3090 7.6859 -0.9948 C 0 0 0 0 0 0 -0.3746 8.2534 -1.5564 O 0 0 0 0 0 0 -2.6273 7.4164 -1.7210 C 0 0 0 0 0 0 -2.5452 7.7545 -3.2229 C 0 0 0 0 0 0 -0.9102 9.3371 2.8587 H 0 0 0 0 0 0 -2.3699 8.4397 2.4395 H 0 0 0 0 0 0 -1.6848 8.3034 4.0542 H 0 0 0 0 0 0 -1.1033 6.2716 2.7191 H 0 0 0 0 0 0 0.3225 7.1684 3.1690 H 0 0 0 0 0 0 -0.7417 4.6474 0.4884 H 0 0 0 0 0 0 2.3057 8.3036 1.6868 H 0 0 0 0 0 0 3.8554 7.6751 1.2014 H 0 0 0 0 0 0 2.8010 8.3938 -0.0133 H 0 0 0 0 0 0 3.9671 2.6163 0.1443 H 0 0 0 0 0 0 3.7544 3.1364 -1.5468 H 0 0 0 0 0 0 -2.4047 0.4426 -0.6423 H 0 0 0 0 0 0 -2.4885 -1.9359 -1.3690 H 0 0 0 0 0 0 -0.3943 -3.1126 -2.0112 H 0 0 0 0 0 0 1.7786 -1.9170 -1.9256 H 0 0 0 0 0 0 3.0846 0.1475 -1.4542 H 0 0 0 0 0 0 -2.8725 6.3637 -1.5746 H 0 0 0 0 0 0 -3.4063 8.0011 -1.2306 H 0 0 0 0 0 0 -2.3406 8.8190 -3.3562 H 0 0 0 0 0 0 -1.7128 7.2172 -3.6831 H 0 0 0 0 0 0 -3.6837 7.6482 -4.9225 H 0 0 0 0 0 0 -3.9702 6.4175 -3.8717 H 0 0 0 0 0 0 -3.7875 7.4089 -3.9453 N 0 3 0 0 0 0 -4.5694 7.9242 -3.5654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 51 1 0 0 0 49 51 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03798325 > 3_S_24_5_2_4 > 3.15032 > 6.08229e-05 > 1 > 3_S_24_5_2_4 > 3_S_24_5_2_4 > ZINC03798325-1638 $$$$ ZINC03798703 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -1.1785 -7.2594 4.5130 C 0 0 0 0 0 0 -1.8976 -6.0454 4.6091 C 0 0 0 0 0 0 -1.4057 -4.8412 4.0548 C 0 0 0 0 0 0 -0.1732 -4.9181 3.4073 C 0 0 0 0 0 0 0.5375 -6.1365 3.3212 C 0 0 0 0 0 0 0.0714 -7.3283 3.8578 C 0 0 0 0 0 0 1.6669 -5.8273 2.6468 N 0 0 0 0 0 0 2.7825 -6.4994 2.2208 C 0 0 0 0 0 0 3.4914 -5.4738 1.6125 C 0 0 0 0 0 0 2.7923 -4.2327 1.6879 N 0 0 0 0 0 0 1.7033 -4.5357 2.3272 C 0 0 0 0 0 0 0.5757 -3.9575 2.7697 N 0 0 0 0 0 0 0.2855 -2.5407 2.6377 C 0 0 0 0 0 0 0.3361 -2.0713 1.1631 C 0 0 0 0 0 0 0.8241 -0.1207 -0.2736 C 0 0 0 0 0 0 1.6985 1.1365 -0.4376 C 0 0 0 0 0 0 3.0668 0.7571 -0.4087 O 0 0 0 0 0 0 3.4498 0.1546 0.8203 C 0 0 0 0 0 0 2.6268 -1.1267 1.0288 C 0 0 0 0 0 0 4.8070 -5.5569 0.9482 C 0 0 0 0 0 0 5.4632 -6.7997 0.8130 C 0 0 0 0 0 0 6.7193 -6.8864 0.1798 C 0 0 0 0 0 0 7.3299 -5.7220 -0.3246 C 0 0 0 0 0 0 6.6866 -4.4780 -0.1952 C 0 0 0 0 0 0 5.4315 -4.3978 0.4387 C 0 0 0 0 0 0 8.5424 -5.7825 -0.9401 O 0 0 0 0 0 0 -1.5920 -8.1566 4.9523 H 0 0 0 0 0 0 -2.8504 -6.0389 5.1223 H 0 0 0 0 0 0 -1.9659 -3.9226 4.1374 H 0 0 0 0 0 0 0.6348 -8.2449 3.7779 H 0 0 0 0 0 0 2.9542 -7.5566 2.3820 H 0 0 0 0 0 0 1.0098 -2.0113 3.2574 H 0 0 0 0 0 0 -0.6930 -2.3252 3.0663 H 0 0 0 0 0 0 -0.6886 -1.8711 0.8454 H 0 0 0 0 0 0 0.6913 -2.8549 0.4901 H 0 0 0 0 0 0 -0.2290 0.1655 -0.2678 H 0 0 0 0 0 0 0.9678 -0.7789 -1.1333 H 0 0 0 0 0 0 1.4862 1.6222 -1.3908 H 0 0 0 0 0 0 1.4917 1.8684 0.3452 H 0 0 0 0 0 0 3.3088 0.8540 1.6460 H 0 0 0 0 0 0 4.5136 -0.0835 0.7835 H 0 0 0 0 0 0 2.8992 -1.5730 1.9860 H 0 0 0 0 0 0 2.8917 -1.8558 0.2601 H 0 0 0 0 0 0 4.9984 -7.6939 1.1969 H 0 0 0 0 0 0 7.2007 -7.8489 0.0883 H 0 0 0 0 0 0 7.1572 -3.5860 -0.5820 H 0 0 0 0 0 0 4.9433 -3.4425 0.5378 H 0 0 0 0 0 0 8.9226 -6.6473 -0.9880 H 0 0 0 0 0 0 1.1657 -0.8509 0.9748 N 0 3 0 0 0 0 0.9508 -0.2362 1.7469 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03798703 > 50.5796 > 9.53626e-05 > 1 > ZINC03798703-1639 $$$$ ZINC03798703 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -1.2458 -6.6008 3.5405 C 0 0 0 0 0 0 -1.5917 -5.2369 3.6673 C 0 0 0 0 0 0 -0.7014 -4.2049 3.2964 C 0 0 0 0 0 0 0.5352 -4.6071 2.7949 C 0 0 0 0 0 0 0.8729 -5.9743 2.6824 C 0 0 0 0 0 0 0.0112 -7.0035 3.0413 C 0 0 0 0 0 0 2.1329 -5.9800 2.1934 N 0 0 0 0 0 0 3.0464 -6.9387 1.8748 C 0 0 0 0 0 0 4.1364 -6.1731 1.4527 C 0 0 0 0 0 0 2.5799 -4.7401 2.0006 C 0 0 0 0 0 0 1.6070 -3.8677 2.3487 N 0 0 0 0 0 0 1.6834 -2.4079 2.3240 C 0 0 0 0 0 0 0.8094 -1.7823 1.2062 C 0 0 0 0 0 0 -0.3934 0.2061 0.3792 C 0 0 0 0 0 0 -0.5501 1.7367 0.4774 C 0 0 0 0 0 0 0.7151 2.3308 0.2322 O 0 0 0 0 0 0 1.6895 1.9777 1.2005 C 0 0 0 0 0 0 1.9243 0.4540 1.1290 C 0 0 0 0 0 0 5.4453 -6.6664 0.9918 C 0 0 0 0 0 0 5.9835 -7.8728 1.4978 C 0 0 0 0 0 0 7.2403 -8.3425 1.0666 C 0 0 0 0 0 0 7.9760 -7.6082 0.1184 C 0 0 0 0 0 0 7.4523 -6.4101 -0.3957 C 0 0 0 0 0 0 6.1973 -5.9424 0.0374 C 0 0 0 0 0 0 9.1926 -8.0386 -0.3132 O 0 0 0 0 0 0 -1.9611 -7.3558 3.8405 H 0 0 0 0 0 0 -2.5655 -4.9819 4.0649 H 0 0 0 0 0 0 -0.9850 -3.1702 3.4131 H 0 0 0 0 0 0 0.2710 -8.0490 2.9552 H 0 0 0 0 0 0 2.8811 -8.0080 1.9603 H 0 0 0 0 0 0 2.7282 -2.1160 2.2102 H 0 0 0 0 0 0 1.3665 -2.0447 3.3035 H 0 0 0 0 0 0 -0.1864 -2.2280 1.2459 H 0 0 0 0 0 0 1.2124 -2.0416 0.2250 H 0 0 0 0 0 0 -1.3533 -0.2679 0.5928 H 0 0 0 0 0 0 -0.1350 -0.0603 -0.6480 H 0 0 0 0 0 0 -1.2614 2.0938 -0.2687 H 0 0 0 0 0 0 -0.9335 2.0393 1.4535 H 0 0 0 0 0 0 1.3680 2.2874 2.1967 H 0 0 0 0 0 0 2.6143 2.5143 0.9842 H 0 0 0 0 0 0 2.6522 0.1765 1.8919 H 0 0 0 0 0 0 2.3663 0.2058 0.1617 H 0 0 0 0 0 0 5.4467 -8.4529 2.2343 H 0 0 0 0 0 0 7.6344 -9.2652 1.4699 H 0 0 0 0 0 0 8.0203 -5.8549 -1.1300 H 0 0 0 0 0 0 5.8233 -5.0271 -0.3949 H 0 0 0 0 0 0 9.4916 -8.8611 0.0472 H 0 0 0 0 0 0 0.6528 -0.3013 1.3103 N 0 3 0 0 0 0 0.3153 -0.0937 2.2422 H 0 0 0 0 0 0 3.8319 -4.8129 1.5397 N 0 3 0 0 0 0 4.4697 -4.0576 1.3274 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 19 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 50 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03798703 > 157.142 > 8.30359e-05 > 1 > ZINC03798703-1640 $$$$ ZINC03799022 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 4.2083 6.0103 1.5572 C 0 0 0 0 0 0 3.2270 4.8527 1.3202 C 0 0 0 0 0 0 1.8681 5.3141 0.7564 C 0 0 2 0 0 0 1.4611 6.0735 1.4271 H 0 0 0 0 0 0 0.8041 4.2281 0.6317 C 0 0 0 0 0 0 1.0692 2.8592 0.8648 C 0 0 0 0 0 0 0.0464 1.9027 0.7144 C 0 0 0 0 0 0 -1.2444 2.3000 0.3175 C 0 0 0 0 0 0 -1.5164 3.6623 0.0718 C 0 0 0 0 0 0 -0.4938 4.6182 0.2438 C 0 0 0 0 0 0 -2.8928 4.0987 -0.3907 C 0 0 0 0 0 0 -2.2239 4.8818 -2.6565 C 0 0 0 0 0 0 -2.3524 4.5988 -4.1629 C 0 0 0 0 0 0 -3.7548 4.5477 -4.5603 N 0 0 0 0 0 0 -4.5922 3.6355 -3.7871 C 0 0 0 0 0 0 -4.4660 3.9146 -2.2802 C 0 0 0 0 0 0 -4.2547 5.3800 -5.5063 C 0 0 0 0 0 0 -3.6257 5.4191 -6.7699 C 0 0 0 0 0 0 -4.1096 6.2596 -7.7871 C 0 0 0 0 0 0 -5.2278 7.0741 -7.5451 C 0 0 0 0 0 0 -5.8562 7.0525 -6.2865 C 0 0 0 0 0 0 -5.3783 6.2130 -5.2468 C 0 0 0 0 0 0 -5.9313 6.1756 -3.9771 O 0 0 0 0 0 0 -7.0541 6.9909 -3.6543 C 0 0 0 0 0 0 -7.7214 6.3488 -2.4337 C 0 0 0 0 0 0 -6.5949 8.4248 -3.3443 C 0 0 0 0 0 0 2.0803 5.9287 -0.4956 O 0 0 0 0 0 0 4.4570 6.5240 0.6280 H 0 0 0 0 0 0 3.7898 6.7487 2.2418 H 0 0 0 0 0 0 5.1404 5.6482 1.9918 H 0 0 0 0 0 0 3.0659 4.3525 2.2765 H 0 0 0 0 0 0 3.6892 4.1177 0.6601 H 0 0 0 0 0 0 2.0507 2.5207 1.1633 H 0 0 0 0 0 0 0.2582 0.8594 0.9059 H 0 0 0 0 0 0 -2.0133 1.5473 0.2122 H 0 0 0 0 0 0 -0.6820 5.6682 0.0634 H 0 0 0 0 0 0 -3.6303 3.4931 0.1393 H 0 0 0 0 0 0 -3.0826 5.1350 -0.1039 H 0 0 0 0 0 0 -2.5465 5.9039 -2.4483 H 0 0 0 0 0 0 -1.1704 4.8220 -2.3819 H 0 0 0 0 0 0 -1.8749 3.6518 -4.4205 H 0 0 0 0 0 0 -1.8220 5.3723 -4.7226 H 0 0 0 0 0 0 -4.2861 2.6123 -4.0109 H 0 0 0 0 0 0 -5.6360 3.7053 -4.1001 H 0 0 0 0 0 0 -5.0219 3.1558 -1.7276 H 0 0 0 0 0 0 -4.9229 4.8755 -2.0388 H 0 0 0 0 0 0 -2.7741 4.7882 -6.9773 H 0 0 0 0 0 0 -3.6268 6.2757 -8.7541 H 0 0 0 0 0 0 -5.6035 7.7209 -8.3259 H 0 0 0 0 0 0 -6.7025 7.7066 -6.1499 H 0 0 0 0 0 0 -7.7913 6.9856 -4.4578 H 0 0 0 0 0 0 -7.0465 6.3174 -1.5787 H 0 0 0 0 0 0 -8.6096 6.9075 -2.1358 H 0 0 0 0 0 0 -8.0358 5.3284 -2.6542 H 0 0 0 0 0 0 -5.8850 8.4423 -2.5174 H 0 0 0 0 0 0 -6.1095 8.8935 -4.1997 H 0 0 0 0 0 0 -7.4414 9.0543 -3.0681 H 0 0 0 0 0 0 2.6842 5.3914 -0.9859 H 0 0 0 0 0 0 -3.0420 3.9282 -1.8562 N 0 3 0 0 0 0 -2.6781 3.0131 -2.0756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 59 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 59 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 59 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03799022 > 3_R_27_5_2_4 > 32.2797 > 7.99729e-05 > 1 > 3_R_27_5_2_4 > 3_R_27_5_2_4 > ZINC03799022-1641 $$$$ ZINC03799138 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -9.9741 -5.8090 4.3541 C 0 0 0 0 0 0 -10.5399 -4.7676 5.1283 C 0 0 0 0 0 0 -10.2008 -3.4205 4.8724 C 0 0 0 0 0 0 -9.2921 -3.1527 3.8334 C 0 0 0 0 0 0 -8.7347 -4.1723 3.0733 C 0 0 0 0 0 0 -9.0616 -5.5191 3.3152 C 0 0 0 0 0 0 -7.7823 -3.6446 2.0340 C 0 0 0 0 0 0 -7.8454 -2.0922 2.1692 C 0 0 1 0 0 0 -8.3767 -1.6927 1.3050 H 0 0 0 0 0 0 -8.7915 -1.8606 3.3710 C 0 0 0 0 0 0 -9.0721 -0.7513 3.8192 O 0 0 0 0 0 0 -6.4415 -1.4138 2.2699 C 0 0 0 0 0 0 -6.4836 0.1231 2.4599 C 0 0 0 0 0 0 -5.0809 0.7537 2.4906 C 0 0 0 0 0 0 -4.2014 -1.0435 1.0736 C 0 0 0 0 0 0 -5.5906 -1.7043 1.0112 C 0 0 0 0 0 0 -2.9984 1.1311 1.2275 C 0 0 0 0 0 0 -2.3801 1.2088 -0.1822 C 0 0 0 0 0 0 -1.1176 2.0440 -0.1782 C 0 0 0 0 0 0 0.1505 1.4679 -0.3718 C 0 0 0 0 0 0 1.2758 2.3127 -0.3608 C 0 0 0 0 0 0 1.0809 3.6880 -0.1512 C 0 0 0 0 0 0 -0.2263 4.1668 0.0350 C 0 0 0 0 0 0 -1.3089 3.3588 0.0309 N 0 0 0 0 0 0 -10.2443 -6.8350 4.5605 H 0 0 0 0 0 0 -11.2378 -5.0050 5.9190 H 0 0 0 0 0 0 -10.6294 -2.6164 5.4546 H 0 0 0 0 0 0 -8.6303 -6.3162 2.7263 H 0 0 0 0 0 0 -8.0861 -3.9755 1.0401 H 0 0 0 0 0 0 -6.7918 -4.0475 2.2452 H 0 0 0 0 0 0 -5.9335 -1.8429 3.1365 H 0 0 0 0 0 0 -6.9666 0.3857 3.4009 H 0 0 0 0 0 0 -7.0877 0.5819 1.6749 H 0 0 0 0 0 0 -4.5370 0.4084 3.3725 H 0 0 0 0 0 0 -5.1838 1.8360 2.5932 H 0 0 0 0 0 0 -3.6664 -1.2736 0.1519 H 0 0 0 0 0 0 -3.6191 -1.4793 1.8883 H 0 0 0 0 0 0 -5.4536 -2.7785 0.8797 H 0 0 0 0 0 0 -6.1221 -1.3642 0.1202 H 0 0 0 0 0 0 -2.2976 0.6662 1.9234 H 0 0 0 0 0 0 -3.1411 2.1537 1.5833 H 0 0 0 0 0 0 -3.0792 1.6615 -0.8872 H 0 0 0 0 0 0 -2.1390 0.2196 -0.5706 H 0 0 0 0 0 0 0.2783 0.4082 -0.5402 H 0 0 0 0 0 0 2.2689 1.9145 -0.5123 H 0 0 0 0 0 0 1.9194 4.3698 -0.1391 H 0 0 0 0 0 0 -0.4088 5.2189 0.1975 H 0 0 0 0 0 0 -4.3100 0.4282 1.2626 N 0 3 0 0 0 0 -4.8522 0.7967 0.4925 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 48 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03799138 > 8_R_10_12_7_9 > 38.5642 > 6.83144e-05 > 1 > 8_R_10_12_7_9 > 8_R_10_12_7_9 > ZINC03799138-1642 $$$$ ZINC03799140 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.5822 13.3610 3.7977 C 0 0 0 0 0 0 -3.1250 13.4336 2.4924 C 0 0 0 0 0 0 -2.7016 12.5327 1.4902 C 0 0 0 0 0 0 -1.7327 11.5722 1.8304 C 0 0 0 0 0 0 -1.1994 11.4981 3.1103 C 0 0 0 0 0 0 -1.6104 12.3875 4.1199 C 0 0 0 0 0 0 -0.1942 10.3850 3.2389 C 0 0 0 0 0 0 -0.0852 9.7633 1.8129 C 0 0 2 0 0 0 0.8808 10.0398 1.3896 H 0 0 0 0 0 0 -1.1314 10.5449 0.9839 C 0 0 0 0 0 0 -1.3709 10.3236 -0.2011 O 0 0 0 0 0 0 -0.2296 8.2076 1.7952 C 0 0 0 0 0 0 0.8807 7.5365 2.6374 C 0 0 0 0 0 0 0.7736 6.0007 2.6341 C 0 0 0 0 0 0 -0.2712 6.0385 0.4175 C 0 0 0 0 0 0 -0.1912 7.5744 0.3818 C 0 0 0 0 0 0 0.8386 3.9687 1.2344 C 0 0 0 0 0 0 1.3651 3.3819 -0.0902 C 0 0 0 0 0 0 1.4249 1.8682 -0.0402 C 0 0 0 0 0 0 0.2973 1.1010 -0.4001 C 0 0 0 0 0 0 0.3526 -0.3059 -0.3470 C 0 0 0 0 0 0 1.5321 -0.9691 0.0646 C 0 0 0 0 0 0 2.6578 -0.1904 0.4210 C 0 0 0 0 0 0 2.6070 1.2167 0.3695 C 0 0 0 0 0 0 1.5870 -2.4450 0.1219 N 0 3 0 0 0 0 0.5814 -3.0717 -0.1941 O 0 0 0 0 0 0 2.6329 -2.9687 0.4903 O 0 5 0 0 0 0 -2.9148 14.0583 4.5538 H 0 0 0 0 0 0 -3.8668 14.1851 2.2606 H 0 0 0 0 0 0 -3.1062 12.5811 0.4887 H 0 0 0 0 0 0 -1.1983 12.3338 5.1176 H 0 0 0 0 0 0 -0.5629 9.6775 3.9818 H 0 0 0 0 0 0 0.7635 10.7786 3.5815 H 0 0 0 0 0 0 -1.1962 7.9650 2.2425 H 0 0 0 0 0 0 0.8394 7.8811 3.6716 H 0 0 0 0 0 0 1.8610 7.8401 2.2650 H 0 0 0 0 0 0 -0.1498 5.6898 3.1275 H 0 0 0 0 0 0 1.5955 5.5884 3.2226 H 0 0 0 0 0 0 -0.2152 5.6661 -0.6057 H 0 0 0 0 0 0 -1.2433 5.7284 0.8067 H 0 0 0 0 0 0 -1.0320 7.9184 -0.2203 H 0 0 0 0 0 0 0.7077 7.8947 -0.1482 H 0 0 0 0 0 0 -0.1563 3.5772 1.4561 H 0 0 0 0 0 0 1.4890 3.6107 2.0351 H 0 0 0 0 0 0 2.3626 3.7648 -0.3127 H 0 0 0 0 0 0 0.7338 3.6631 -0.9337 H 0 0 0 0 0 0 -0.6176 1.5759 -0.7258 H 0 0 0 0 0 0 -0.5170 -0.8840 -0.6284 H 0 0 0 0 0 0 3.5705 -0.6793 0.7334 H 0 0 0 0 0 0 3.4877 1.7813 0.6420 H 0 0 0 0 0 0 0.8149 5.4570 1.2507 N 0 3 0 0 0 0 1.6918 5.7651 0.8526 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 51 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 51 52 1 0 0 0 M CHG 3 25 1 27 -1 51 1 M END > ZINC03799140 > 8_S_10_12_7_9 > 91.3795 > 7.77918e-05 > 1 > 8_S_10_12_7_9 > 8_S_10_12_7_9 > ZINC03799140-1643 $$$$ ZINC03799516 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 9.5308 6.2274 2.4026 C 0 0 0 0 0 0 9.4435 5.0364 1.6554 C 0 0 0 0 0 0 8.1837 4.4890 1.3347 C 0 0 0 0 0 0 6.9899 5.1189 1.7522 C 0 0 0 0 0 0 7.1057 6.3103 2.4982 C 0 0 0 0 0 0 8.3541 6.8714 2.8288 C 0 0 0 0 0 0 5.9176 6.9545 2.9242 C 0 0 0 0 0 0 5.7315 8.0715 3.6363 N 0 0 0 0 0 0 4.3574 8.2211 3.7466 C 0 0 0 0 0 0 3.6158 9.2310 4.3952 C 0 0 0 0 0 0 2.2075 9.2041 4.3884 C 0 0 0 0 0 0 1.5228 8.1648 3.7289 C 0 0 0 0 0 0 2.2418 7.1456 3.0756 C 0 0 0 0 0 0 3.6550 7.1763 3.0904 C 0 0 0 0 0 0 4.6616 6.3907 2.5871 N 0 0 0 0 0 0 4.6684 5.2197 1.8548 C 0 0 0 0 0 0 5.7893 4.5937 1.4483 N 0 0 0 0 0 0 3.4829 4.6716 1.5647 N 0 0 0 0 0 0 3.2301 3.3428 1.0363 C 0 0 0 0 0 0 1.7530 3.1487 0.6475 C 0 0 0 0 0 0 0.1505 1.6701 -0.5664 C 0 0 0 0 0 0 -0.4020 0.3096 -0.1193 C 0 0 0 0 0 0 0.8144 -0.4481 0.4037 C 0 0 0 0 0 0 1.6974 0.6649 0.9610 C 0 0 0 0 0 0 10.4961 6.6478 2.6489 H 0 0 0 0 0 0 10.3472 4.5422 1.3277 H 0 0 0 0 0 0 8.1400 3.5750 0.7610 H 0 0 0 0 0 0 8.4040 7.7867 3.4027 H 0 0 0 0 0 0 4.1408 10.0296 4.8979 H 0 0 0 0 0 0 1.6557 9.9865 4.8888 H 0 0 0 0 0 0 0.4423 8.1574 3.7260 H 0 0 0 0 0 0 1.6815 6.3740 2.5761 H 0 0 0 0 0 0 2.7744 5.2047 2.0449 H 0 0 0 0 0 0 3.5370 2.6170 1.7915 H 0 0 0 0 0 0 3.8735 3.1886 0.1676 H 0 0 0 0 0 0 1.4759 3.9145 -0.0804 H 0 0 0 0 0 0 1.1049 3.2930 1.5146 H 0 0 0 0 0 0 0.2485 1.7102 -1.6528 H 0 0 0 0 0 0 -0.5322 2.4710 -0.2741 H 0 0 0 0 0 0 -1.1224 0.4500 0.6891 H 0 0 0 0 0 0 -0.9164 -0.2229 -0.9216 H 0 0 0 0 0 0 0.5554 -1.2001 1.1517 H 0 0 0 0 0 0 1.3201 -0.9601 -0.4174 H 0 0 0 0 0 0 1.3611 0.9204 1.9684 H 0 0 0 0 0 0 2.7454 0.3669 1.0258 H 0 0 0 0 0 0 1.4966 1.8150 0.0474 N 0 3 0 0 0 0 2.1535 1.6969 -0.7129 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03799516 > 12.7077 > 0.000113811 > 1 > ZINC03799516-1644 $$$$ ZINC03799516 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 9.4151 6.0070 2.3764 C 0 0 0 0 0 0 9.2359 4.7833 1.7060 C 0 0 0 0 0 0 7.9374 4.3034 1.4486 C 0 0 0 0 0 0 6.8024 5.0350 1.8552 C 0 0 0 0 0 0 6.9928 6.2644 2.5286 C 0 0 0 0 0 0 8.2940 6.7509 2.7895 C 0 0 0 0 0 0 5.8181 6.9585 2.9142 C 0 0 0 0 0 0 4.4122 8.4873 3.7573 C 0 0 0 0 0 0 3.8052 9.5850 4.3610 C 0 0 0 0 0 0 2.3955 9.5922 4.3688 C 0 0 0 0 0 0 1.6556 8.5389 3.7928 C 0 0 0 0 0 0 2.2920 7.4341 3.1851 C 0 0 0 0 0 0 3.6902 7.4310 3.1804 C 0 0 0 0 0 0 4.5902 6.5056 2.6711 N 0 0 0 0 0 0 4.4617 5.2681 1.9942 C 0 0 0 0 0 0 5.5572 4.5742 1.6085 N 0 0 0 0 0 0 3.2585 4.7275 1.7063 N 0 0 0 0 0 0 3.0800 3.4474 1.0224 C 0 0 0 0 0 0 1.6058 3.0755 0.7678 C 0 0 0 0 0 0 0.0982 1.5083 -0.4667 C 0 0 0 0 0 0 -0.1978 0.0355 -0.1515 C 0 0 0 0 0 0 1.1663 -0.5765 0.1505 C 0 0 0 0 0 0 1.9375 0.5898 0.7619 C 0 0 0 0 0 0 10.4157 6.3709 2.5715 H 0 0 0 0 0 0 10.0971 4.2109 1.3880 H 0 0 0 0 0 0 7.8164 3.3615 0.9325 H 0 0 0 0 0 0 8.4590 7.6866 3.3019 H 0 0 0 0 0 0 4.3674 10.3963 4.8041 H 0 0 0 0 0 0 1.8706 10.4225 4.8254 H 0 0 0 0 0 0 0.5739 8.5846 3.8201 H 0 0 0 0 0 0 1.6923 6.6493 2.7548 H 0 0 0 0 0 0 2.4373 5.2248 2.0085 H 0 0 0 0 0 0 3.5669 2.6769 1.6236 H 0 0 0 0 0 0 3.6204 3.4885 0.0742 H 0 0 0 0 0 0 1.1376 3.8650 0.1764 H 0 0 0 0 0 0 1.0554 3.0167 1.7090 H 0 0 0 0 0 0 0.0641 1.6869 -1.5431 H 0 0 0 0 0 0 -0.6555 2.1519 -0.0082 H 0 0 0 0 0 0 -0.8355 -0.0346 0.7321 H 0 0 0 0 0 0 -0.7166 -0.4758 -0.9649 H 0 0 0 0 0 0 1.1047 -1.4410 0.8146 H 0 0 0 0 0 0 1.6436 -0.9058 -0.7747 H 0 0 0 0 0 0 1.6851 0.6716 1.8214 H 0 0 0 0 0 0 3.0178 0.4532 0.6864 H 0 0 0 0 0 0 1.4709 1.7919 0.0295 N 0 3 0 0 0 0 2.0469 1.8577 -0.8000 H 0 0 0 0 0 0 5.7551 8.1349 3.5594 N 0 3 0 0 0 0 6.5642 8.6710 3.8501 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 14 1 0 0 0 7 47 2 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 M CHG 2 45 1 47 1 M END > ZINC03799516 > 121.568 > 8.45586e-05 > 1 > ZINC03799516-1645 $$$$ ZINC03799518 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.1995 -0.1819 0.1526 C 0 0 0 0 0 0 0.0857 1.3287 0.1260 C 0 0 0 0 0 0 -1.1805 1.9483 0.1552 C 0 0 0 0 0 0 -1.2860 3.3544 0.1333 C 0 0 0 0 0 0 -0.1336 4.1695 0.0840 C 0 0 0 0 0 0 1.1212 3.5266 0.0584 C 0 0 0 0 0 0 1.2472 2.1247 0.0788 C 0 0 0 0 0 0 2.2874 4.3304 0.0103 C 0 0 0 0 0 0 3.5827 3.9977 -0.0281 N 0 0 0 0 0 0 4.2771 5.1973 -0.0620 C 0 0 0 0 0 0 5.6686 5.4255 -0.1075 C 0 0 0 0 0 0 6.1806 6.7376 -0.1320 C 0 0 0 0 0 0 5.3039 7.8398 -0.1088 C 0 0 0 0 0 0 3.9113 7.6364 -0.0644 C 0 0 0 0 0 0 3.4043 6.3169 -0.0450 C 0 0 0 0 0 0 2.1588 5.7420 -0.0059 N 0 0 0 0 0 0 0.8796 6.2618 0.0193 C 0 0 0 0 0 0 -0.2371 5.5105 0.0597 N 0 0 0 0 0 0 0.7589 7.5935 -0.0299 N 0 0 0 0 0 0 -0.4480 8.3605 -0.2834 C 0 0 0 0 0 0 -0.2355 9.8659 -0.0327 C 0 0 0 0 0 0 -1.3769 11.9982 0.4398 C 0 0 0 0 0 0 -1.9426 10.7588 -1.6023 C 0 0 0 0 0 0 0.2419 -0.5392 1.1818 H 0 0 0 0 0 0 -0.6553 -0.6481 -0.3384 H 0 0 0 0 0 0 1.1026 -0.5138 -0.3612 H 0 0 0 0 0 0 -2.0770 1.3457 0.1951 H 0 0 0 0 0 0 -2.2665 3.8062 0.1556 H 0 0 0 0 0 0 2.2299 1.6730 0.0593 H 0 0 0 0 0 0 6.3407 4.5805 -0.1217 H 0 0 0 0 0 0 7.2490 6.8937 -0.1651 H 0 0 0 0 0 0 5.7082 8.8416 -0.1225 H 0 0 0 0 0 0 3.2755 8.5046 -0.0388 H 0 0 0 0 0 0 1.6798 7.9736 -0.1861 H 0 0 0 0 0 0 -0.7530 8.1665 -1.3127 H 0 0 0 0 0 0 -1.2419 7.9785 0.3616 H 0 0 0 0 0 0 0.1327 9.9910 0.9882 H 0 0 0 0 0 0 0.5420 10.2612 -0.6901 H 0 0 0 0 0 0 -0.6042 12.6038 -0.0377 H 0 0 0 0 0 0 -2.3208 12.5419 0.3692 H 0 0 0 0 0 0 -1.1321 11.9152 1.5003 H 0 0 0 0 0 0 -2.1473 9.7777 -2.0320 H 0 0 0 0 0 0 -2.8686 11.3327 -1.6702 H 0 0 0 0 0 0 -1.1983 11.2533 -2.2295 H 0 0 0 0 0 0 -1.4828 10.6603 -0.1934 N 0 3 0 0 0 0 -2.2052 10.1699 0.3187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 45 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 45 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03799518 > -10.1977 > 0.00013474 > 1 > ZINC03799518-1646 $$$$ ZINC03799518 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.0813 -0.0612 0.1112 C 0 0 0 0 0 0 0.0421 1.4540 0.0599 C 0 0 0 0 0 0 -1.1956 2.1246 0.0218 C 0 0 0 0 0 0 -1.2374 3.5309 -0.0232 C 0 0 0 0 0 0 -0.0495 4.2898 -0.0293 C 0 0 0 0 0 0 1.1897 3.6097 0.0116 C 0 0 0 0 0 0 1.2384 2.1979 0.0567 C 0 0 0 0 0 0 2.3523 4.4209 0.0054 C 0 0 0 0 0 0 4.4864 5.1059 0.0210 C 0 0 0 0 0 0 5.8734 5.2226 0.0413 C 0 0 0 0 0 0 6.3893 6.5343 0.0127 C 0 0 0 0 0 0 5.5352 7.6554 -0.0331 C 0 0 0 0 0 0 4.1299 7.5140 -0.0533 C 0 0 0 0 0 0 3.6229 6.2113 -0.0263 C 0 0 0 0 0 0 2.3139 5.7507 -0.0365 N 0 0 0 0 0 0 1.0439 6.3763 -0.0790 C 0 0 0 0 0 0 -0.0902 5.6390 -0.0731 N 0 0 0 0 0 0 0.9049 7.7185 -0.1298 N 0 0 0 0 0 0 -0.3843 8.4043 -0.2068 C 0 0 0 0 0 0 -0.2772 9.9421 -0.1478 C 0 0 0 0 0 0 -1.5384 12.0087 0.3411 C 0 0 0 0 0 0 -2.3156 10.5245 -1.4517 C 0 0 0 0 0 0 0.0967 -0.4065 1.1457 H 0 0 0 0 0 0 -0.7951 -0.4921 -0.3751 H 0 0 0 0 0 0 0.9650 -0.4525 -0.3940 H 0 0 0 0 0 0 -2.1205 1.5631 0.0273 H 0 0 0 0 0 0 -2.1962 4.0286 -0.0528 H 0 0 0 0 0 0 2.1786 1.6687 0.0898 H 0 0 0 0 0 0 6.5337 4.3664 0.0774 H 0 0 0 0 0 0 7.4621 6.6840 0.0270 H 0 0 0 0 0 0 5.9735 8.6455 -0.0527 H 0 0 0 0 0 0 3.5102 8.3947 -0.0861 H 0 0 0 0 0 0 1.7431 8.2735 -0.1785 H 0 0 0 0 0 0 -0.8708 8.0862 -1.1304 H 0 0 0 0 0 0 -1.0110 8.0474 0.6135 H 0 0 0 0 0 0 0.2515 10.2115 0.7689 H 0 0 0 0 0 0 0.3243 10.3208 -0.9768 H 0 0 0 0 0 0 -0.9285 12.6298 -0.3178 H 0 0 0 0 0 0 -2.5328 12.4558 0.3962 H 0 0 0 0 0 0 -1.1093 12.0572 1.3435 H 0 0 0 0 0 0 -2.4906 9.4914 -1.7536 H 0 0 0 0 0 0 -3.2938 11.0060 -1.3962 H 0 0 0 0 0 0 -1.7486 11.0167 -2.2441 H 0 0 0 0 0 0 -1.6094 10.6088 -0.1474 N 0 3 0 0 0 0 -2.1825 10.1136 0.5246 H 0 0 0 0 0 0 3.6266 3.9982 0.0395 N 0 3 0 0 0 0 3.9036 3.0243 0.0739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 15 1 0 0 0 8 46 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 44 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 44 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 M CHG 2 44 1 46 1 M END > ZINC03799518 > 98.0964 > 0.000100746 > 1 > ZINC03799518-1647 $$$$ ZINC03799519 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -6.3966 5.7967 -0.0194 C 0 0 0 0 0 0 -5.0443 5.1137 -0.0359 C 0 0 0 0 0 0 -3.8598 5.8786 -0.0377 C 0 0 0 0 0 0 -2.6013 5.2425 -0.0505 C 0 0 0 0 0 0 -2.4984 3.8339 -0.0609 C 0 0 0 0 0 0 -3.6969 3.0910 -0.0575 C 0 0 0 0 0 0 -4.9625 3.7072 -0.0439 C 0 0 0 0 0 0 -3.6108 1.6764 -0.0672 C 0 0 0 0 0 0 -4.5646 0.7382 -0.0602 N 0 0 0 0 0 0 -3.8960 -0.4763 -0.0801 C 0 0 0 0 0 0 -4.4192 -1.7866 -0.0840 C 0 0 0 0 0 0 -3.5601 -2.9026 -0.1106 C 0 0 0 0 0 0 -2.1637 -2.7203 -0.1360 C 0 0 0 0 0 0 -1.6187 -1.4219 -0.1317 C 0 0 0 0 0 0 -2.4866 -0.3066 -0.1002 C 0 0 0 0 0 0 -2.3357 1.0575 -0.0853 N 0 0 0 0 0 0 -1.2300 1.8849 -0.0851 C 0 0 0 0 0 0 -1.2966 3.2297 -0.0698 N 0 0 0 0 0 0 -0.0270 1.2994 -0.0688 N 0 0 0 0 0 0 1.2564 1.9281 0.1889 C 0 0 0 0 0 0 2.4314 0.9704 -0.0804 C 0 0 0 0 0 0 4.0427 2.0395 1.5106 C 0 0 0 0 0 0 5.5655 2.0671 1.6084 C 0 0 0 0 0 0 5.9863 0.8967 0.7249 C 0 0 0 0 0 0 4.9064 0.8236 -0.3635 C 0 0 0 0 0 0 -6.7173 5.9748 1.0074 H 0 0 0 0 0 0 -6.3581 6.7548 -0.5388 H 0 0 0 0 0 0 -7.1507 5.1802 -0.5103 H 0 0 0 0 0 0 -3.9130 6.9582 -0.0290 H 0 0 0 0 0 0 -1.7081 5.8492 -0.0522 H 0 0 0 0 0 0 -5.8567 3.0987 -0.0401 H 0 0 0 0 0 0 -5.4898 -1.9263 -0.0680 H 0 0 0 0 0 0 -3.9782 -3.8987 -0.1149 H 0 0 0 0 0 0 -1.5147 -3.5837 -0.1617 H 0 0 0 0 0 0 -0.5470 -1.3248 -0.1605 H 0 0 0 0 0 0 -0.1732 0.3077 0.0410 H 0 0 0 0 0 0 1.3392 2.8152 -0.4424 H 0 0 0 0 0 0 1.2593 2.2737 1.2242 H 0 0 0 0 0 0 2.3596 0.0852 0.5552 H 0 0 0 0 0 0 2.3713 0.6193 -1.1130 H 0 0 0 0 0 0 3.5959 3.0045 1.7561 H 0 0 0 0 0 0 3.6504 1.3021 2.2146 H 0 0 0 0 0 0 5.9273 1.9746 2.6343 H 0 0 0 0 0 0 5.9560 3.0030 1.2039 H 0 0 0 0 0 0 5.9845 -0.0247 1.3109 H 0 0 0 0 0 0 6.9915 1.0180 0.3166 H 0 0 0 0 0 0 4.6419 -0.2166 -0.5657 H 0 0 0 0 0 0 5.2703 1.2517 -1.2994 H 0 0 0 0 0 0 3.7499 1.6237 0.1181 N 0 3 0 0 0 0 3.7538 2.4668 -0.4411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03799519 > 10.8863 > 0.00010054 > 1 > ZINC03799519-1648 $$$$ ZINC03799519 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -6.1567 5.8741 0.0386 C 0 0 0 0 0 0 -4.8522 5.1008 0.0430 C 0 0 0 0 0 0 -3.6265 5.7896 0.1235 C 0 0 0 0 0 0 -2.4130 5.0762 0.1307 C 0 0 0 0 0 0 -2.4015 3.6684 0.0594 C 0 0 0 0 0 0 -3.6361 2.9834 -0.0190 C 0 0 0 0 0 0 -4.8578 3.6938 -0.0266 C 0 0 0 0 0 0 -3.5669 1.5691 -0.0877 C 0 0 0 0 0 0 -4.1208 -0.5989 -0.2176 C 0 0 0 0 0 0 -4.7590 -1.8331 -0.3030 C 0 0 0 0 0 0 -3.9222 -2.9673 -0.3325 C 0 0 0 0 0 0 -2.5187 -2.8422 -0.2780 C 0 0 0 0 0 0 -1.8916 -1.5796 -0.1914 C 0 0 0 0 0 0 -2.7255 -0.4577 -0.1618 C 0 0 0 0 0 0 -2.4200 0.8935 -0.0812 N 0 0 0 0 0 0 -1.2151 1.6336 -0.0004 C 0 0 0 0 0 0 -1.2369 2.9845 0.0667 N 0 0 0 0 0 0 -0.0042 1.0366 0.0152 N 0 0 0 0 0 0 1.2623 1.7609 0.1116 C 0 0 0 0 0 0 2.5069 0.8529 0.0597 C 0 0 0 0 0 0 4.0123 2.3608 1.3819 C 0 0 0 0 0 0 5.5265 2.5309 1.4658 C 0 0 0 0 0 0 6.0510 1.2358 0.8540 C 0 0 0 0 0 0 4.9951 0.8429 -0.1884 C 0 0 0 0 0 0 -6.5308 5.9950 1.0560 H 0 0 0 0 0 0 -6.0214 6.8678 -0.3912 H 0 0 0 0 0 0 -6.9196 5.3616 -0.5484 H 0 0 0 0 0 0 -3.6108 6.8699 0.1807 H 0 0 0 0 0 0 -1.4821 5.6214 0.1922 H 0 0 0 0 0 0 -5.8060 3.1810 -0.0846 H 0 0 0 0 0 0 -5.8352 -1.9353 -0.3456 H 0 0 0 0 0 0 -4.3656 -3.9534 -0.3986 H 0 0 0 0 0 0 -1.9130 -3.7396 -0.3039 H 0 0 0 0 0 0 -0.8163 -1.5246 -0.1529 H 0 0 0 0 0 0 0.0225 0.0308 -0.0119 H 0 0 0 0 0 0 1.3016 2.4895 -0.7011 H 0 0 0 0 0 0 1.2494 2.3337 1.0411 H 0 0 0 0 0 0 2.4887 0.1276 0.8757 H 0 0 0 0 0 0 2.4914 0.2823 -0.8711 H 0 0 0 0 0 0 3.4885 3.3179 1.4150 H 0 0 0 0 0 0 3.6700 1.7642 2.2303 H 0 0 0 0 0 0 5.8811 2.6911 2.4860 H 0 0 0 0 0 0 5.8478 3.3860 0.8678 H 0 0 0 0 0 0 6.1167 0.4655 1.6252 H 0 0 0 0 0 0 7.0487 1.3481 0.4249 H 0 0 0 0 0 0 4.8174 -0.2342 -0.1592 H 0 0 0 0 0 0 5.3379 1.0866 -1.1957 H 0 0 0 0 0 0 3.7718 1.6327 0.1127 N 0 3 0 0 0 0 3.7234 2.3376 -0.6118 H 0 0 0 0 0 0 -4.6022 0.7173 -0.1673 N 0 3 0 0 0 0 -5.5744 1.0016 -0.1870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 15 1 0 0 0 8 50 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03799519 > 119.119 > 8.5454e-05 > 1 > ZINC03799519-1649 $$$$ ZINC03799856 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.4521 1.8989 0.8620 C 0 0 0 0 0 0 0.8373 3.7200 1.2035 C 0 0 0 0 0 0 -0.4710 3.9187 0.4071 C 0 0 0 0 0 0 -0.3766 3.3667 -1.0319 C 0 0 0 0 0 0 -1.6438 3.6673 -1.8573 C 0 0 0 0 0 0 -1.9384 5.1104 -1.8445 N 0 0 0 0 0 0 -2.1202 5.6429 -0.4857 C 0 0 0 0 0 0 -0.8594 5.4084 0.3632 C 0 0 0 0 0 0 -1.8682 5.9364 -2.9218 C 0 0 0 0 0 0 -1.7563 7.1558 -2.8102 O 0 0 0 0 0 0 -1.9210 5.3345 -4.2988 C 0 0 0 0 0 0 -0.9554 5.7042 -5.2606 C 0 0 0 0 0 0 -1.0060 5.1701 -6.5633 C 0 0 0 0 0 0 -2.0333 4.2752 -6.9180 C 0 0 0 0 0 0 -3.0169 3.9231 -5.9742 C 0 0 0 0 0 0 -2.9667 4.4575 -4.6716 C 0 0 0 0 0 0 0.9327 1.8505 2.8671 C 0 0 2 0 0 0 1.5592 2.4867 3.4966 H 0 0 0 0 0 0 1.3533 0.3884 3.1509 C 0 0 0 0 0 0 1.2496 0.0404 4.6434 C 0 0 0 0 0 0 -0.0248 0.5337 5.3033 C 0 0 0 0 0 0 -0.3646 0.0350 6.5780 C 0 0 0 0 0 0 -1.5297 0.4802 7.2293 C 0 0 0 0 0 0 -2.3622 1.4288 6.6088 C 0 0 0 0 0 0 -2.0289 1.9318 5.3376 C 0 0 0 0 0 0 -0.8601 1.4915 4.6800 C 0 0 0 0 0 0 -0.5414 2.0411 3.3022 C 0 0 0 0 0 0 2.5625 0.8182 0.7711 H 0 0 0 0 0 0 3.2770 2.2846 1.4639 H 0 0 0 0 0 0 2.5629 2.2918 -0.1505 H 0 0 0 0 0 0 0.7849 4.2610 2.1504 H 0 0 0 0 0 0 1.6521 4.2084 0.6643 H 0 0 0 0 0 0 -1.2837 3.3966 0.9143 H 0 0 0 0 0 0 0.4814 3.8092 -1.5425 H 0 0 0 0 0 0 -0.2086 2.2895 -1.0290 H 0 0 0 0 0 0 -2.5035 3.1343 -1.4484 H 0 0 0 0 0 0 -1.4952 3.2662 -2.8594 H 0 0 0 0 0 0 -2.9788 5.1465 -0.0317 H 0 0 0 0 0 0 -2.3716 6.7060 -0.4850 H 0 0 0 0 0 0 -1.0309 5.7883 1.3718 H 0 0 0 0 0 0 -0.0417 6.0020 -0.0507 H 0 0 0 0 0 0 -0.1765 6.4075 -5.0002 H 0 0 0 0 0 0 -0.2643 5.4575 -7.2951 H 0 0 0 0 0 0 -2.0770 3.8734 -7.9206 H 0 0 0 0 0 0 -3.8174 3.2536 -6.2560 H 0 0 0 0 0 0 -3.7393 4.1981 -3.9619 H 0 0 0 0 0 0 0.7132 -0.2910 2.5854 H 0 0 0 0 0 0 2.3795 0.1767 2.8531 H 0 0 0 0 0 0 1.3327 -1.0394 4.7798 H 0 0 0 0 0 0 2.0878 0.4823 5.1845 H 0 0 0 0 0 0 0.2672 -0.6927 7.0681 H 0 0 0 0 0 0 -1.7854 0.0937 8.2061 H 0 0 0 0 0 0 -3.2581 1.7681 7.1099 H 0 0 0 0 0 0 -2.6843 2.6561 4.8749 H 0 0 0 0 0 0 -0.8180 3.0958 3.3020 H 0 0 0 0 0 0 -1.2114 1.5394 2.6023 H 0 0 0 0 0 0 1.1348 2.2765 1.4420 N 0 3 2 0 0 0 0.4511 1.7661 0.9000 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 57 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 57 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 17 57 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03799856 > 17_R_57_27_19_18 > 57_R_17_2_1_58 > 80.6877 > 5.96939e-05 > 1 > 17_R_57_27_19_18 > 57_R_17_2_1_58 > 17_R_57_27_19_18 > 57_R_17_2_1_58 > ZINC03799856-1650 $$$$ ZINC03799858 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 5.6335 2.5622 1.3124 C 0 0 0 0 0 0 4.5640 3.4132 0.6173 C 0 0 0 0 0 0 3.1351 2.9317 0.9319 C 0 0 0 0 0 0 1.8460 5.0231 0.9601 C 0 0 0 0 0 0 1.7827 6.2596 0.0323 C 0 0 0 0 0 0 3.1168 6.5187 -0.6985 C 0 0 0 0 0 0 3.0642 7.8005 -1.5499 C 0 0 0 0 0 0 2.6772 8.9555 -0.7246 N 0 0 0 0 0 0 1.3698 8.7739 -0.0716 C 0 0 0 0 0 0 1.3776 7.5198 0.8221 C 0 0 0 0 0 0 3.4371 10.0825 -0.6834 C 0 0 0 0 0 0 4.4027 10.2538 -1.4251 O 0 0 0 0 0 0 3.0980 11.1510 0.3180 C 0 0 0 0 0 0 3.0402 10.8623 1.7016 C 0 0 0 0 0 0 2.7476 11.8813 2.6295 C 0 0 0 0 0 0 2.5280 13.1982 2.1825 C 0 0 0 0 0 0 2.6118 13.4986 0.8096 C 0 0 0 0 0 0 2.9045 12.4797 -0.1181 C 0 0 0 0 0 0 0.8782 2.9362 -0.1217 C 0 0 2 0 0 0 0.5908 2.3830 0.7756 H 0 0 0 0 0 0 1.1628 1.9216 -1.2571 C 0 0 0 0 0 0 0.0025 0.9313 -1.4397 C 0 0 0 0 0 0 -1.3690 1.5821 -1.3964 C 0 0 0 0 0 0 -2.4931 0.8228 -1.7817 C 0 0 0 0 0 0 -3.7810 1.3880 -1.7429 C 0 0 0 0 0 0 -3.9523 2.7178 -1.3177 C 0 0 0 0 0 0 -2.8356 3.4817 -0.9306 C 0 0 0 0 0 0 -1.5413 2.9194 -0.9636 C 0 0 0 0 0 0 -0.3535 3.7721 -0.5562 C 0 0 0 0 0 0 5.5829 1.5176 1.0016 H 0 0 0 0 0 0 6.6349 2.9234 1.0726 H 0 0 0 0 0 0 5.5292 2.5929 2.3980 H 0 0 0 0 0 0 4.7413 3.3831 -0.4591 H 0 0 0 0 0 0 4.7023 4.4507 0.9230 H 0 0 0 0 0 0 2.9529 2.9486 2.0087 H 0 0 0 0 0 0 3.0758 1.8781 0.6639 H 0 0 0 0 0 0 0.9524 4.9392 1.5799 H 0 0 0 0 0 0 2.6434 5.2129 1.6812 H 0 0 0 0 0 0 1.0163 6.1160 -0.7269 H 0 0 0 0 0 0 3.9279 6.6184 0.0254 H 0 0 0 0 0 0 3.3809 5.6820 -1.3454 H 0 0 0 0 0 0 2.3416 7.6949 -2.3605 H 0 0 0 0 0 0 4.0318 7.9395 -2.0370 H 0 0 0 0 0 0 0.6165 8.6653 -0.8535 H 0 0 0 0 0 0 1.0431 9.6398 0.5036 H 0 0 0 0 0 0 0.3879 7.3886 1.2629 H 0 0 0 0 0 0 2.0634 7.6804 1.6558 H 0 0 0 0 0 0 3.2278 9.8599 2.0561 H 0 0 0 0 0 0 2.7018 11.6590 3.6861 H 0 0 0 0 0 0 2.3098 13.9827 2.8934 H 0 0 0 0 0 0 2.4609 14.5131 0.4684 H 0 0 0 0 0 0 2.9839 12.7196 -1.1697 H 0 0 0 0 0 0 2.0743 1.3435 -1.1172 H 0 0 0 0 0 0 1.3021 2.4656 -2.1932 H 0 0 0 0 0 0 0.0322 0.1781 -0.6507 H 0 0 0 0 0 0 0.1165 0.3928 -2.3822 H 0 0 0 0 0 0 -2.3764 -0.2007 -2.1103 H 0 0 0 0 0 0 -4.6389 0.8016 -2.0410 H 0 0 0 0 0 0 -4.9425 3.1510 -1.2919 H 0 0 0 0 0 0 -2.9873 4.5036 -0.6130 H 0 0 0 0 0 0 -0.6934 4.4421 0.2329 H 0 0 0 0 0 0 -0.1151 4.3843 -1.4260 H 0 0 0 0 0 0 2.0990 3.7440 0.2253 N 0 3 2 0 0 0 2.5086 4.0111 -0.6588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 63 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 63 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 19 63 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03799858 > 19_R_63_29_21_20 > 63_R_19_4_3_64 > 87.2133 > 6.11017e-05 > 1 > 19_R_63_29_21_20 > 63_R_19_4_3_64 > 19_R_63_29_21_20 > 63_R_19_4_3_64 > ZINC03799858-1651 $$$$ ZINC03799913 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.4839 -7.0698 -6.7479 C 0 0 0 0 0 0 -3.7870 -6.8781 -7.2445 C 0 0 0 0 0 0 -4.0595 -5.8178 -8.1277 C 0 0 0 0 0 0 -3.0251 -4.9464 -8.5205 C 0 0 0 0 0 0 -1.7202 -5.1337 -8.0234 C 0 0 0 0 0 0 -1.4453 -6.1926 -7.1295 C 0 0 0 0 0 0 -0.0471 -6.3884 -6.5736 C 0 0 0 0 0 0 1.2340 -6.4536 -4.4627 C 0 0 0 0 0 0 1.2373 -6.0559 -2.9752 C 0 0 0 0 0 0 1.1564 -4.5299 -2.8052 C 0 0 0 0 0 0 -0.0772 -4.0037 -3.5615 C 0 0 0 0 0 0 -0.0610 -4.4327 -5.0377 C 0 0 0 0 0 0 1.1380 -4.1130 -1.3260 C 0 0 0 0 0 0 1.1545 -2.6992 -1.2844 O 0 0 0 0 0 0 1.1328 -2.1772 0.0369 C 0 0 0 0 0 0 1.1339 -0.6597 0.0437 C 0 0 0 0 0 0 0.4754 0.0450 1.0741 C 0 0 0 0 0 0 0.4882 1.4543 1.0888 C 0 0 0 0 0 0 1.1640 2.1641 0.0787 C 0 0 0 0 0 0 1.8308 1.4657 -0.9451 C 0 0 0 0 0 0 1.8186 0.0567 -0.9616 C 0 0 0 0 0 0 1.1742 3.5167 0.0920 F 0 0 0 0 0 0 -5.3279 -5.6501 -8.5927 O 0 0 0 0 0 0 -2.3018 -7.9014 -6.0820 H 0 0 0 0 0 0 -4.5848 -7.5490 -6.9556 H 0 0 0 0 0 0 -3.2244 -4.1331 -9.2044 H 0 0 0 0 0 0 -0.9399 -4.4564 -8.3419 H 0 0 0 0 0 0 0.6903 -5.8811 -7.1990 H 0 0 0 0 0 0 0.1835 -7.4541 -6.6283 H 0 0 0 0 0 0 2.1434 -6.0908 -4.9463 H 0 0 0 0 0 0 1.2521 -7.5424 -4.5401 H 0 0 0 0 0 0 2.1443 -6.4324 -2.4981 H 0 0 0 0 0 0 0.4040 -6.5337 -2.4566 H 0 0 0 0 0 0 2.0493 -4.0882 -3.2528 H 0 0 0 0 0 0 -0.9906 -4.3535 -3.0772 H 0 0 0 0 0 0 -0.1100 -2.9136 -3.5042 H 0 0 0 0 0 0 0.7744 -3.9559 -5.5541 H 0 0 0 0 0 0 -0.9718 -4.0676 -5.5148 H 0 0 0 0 0 0 2.0124 -4.5094 -0.8064 H 0 0 0 0 0 0 0.2495 -4.5002 -0.8238 H 0 0 0 0 0 0 2.0053 -2.5249 0.5923 H 0 0 0 0 0 0 0.2460 -2.5378 0.5611 H 0 0 0 0 0 0 -0.0427 -0.4895 1.8571 H 0 0 0 0 0 0 -0.0174 1.9967 1.8743 H 0 0 0 0 0 0 2.3522 2.0169 -1.7137 H 0 0 0 0 0 0 2.3361 -0.4739 -1.7472 H 0 0 0 0 0 0 -5.4373 -4.9636 -9.2339 H 0 0 0 0 0 0 0.0414 -5.9128 -5.1694 N 0 3 0 0 0 0 -0.7726 -6.2943 -4.7072 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03799913 > 35.485 > 8.12385e-05 > 1 > ZINC03799913-1652 $$$$ ZINC03800128 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.8108 -1.2585 -1.8246 C 0 0 0 0 0 0 9.7720 -0.3427 -1.5075 O 0 0 0 0 0 0 9.8272 0.9192 -2.0588 C 0 0 0 0 0 0 10.8334 1.3530 -2.9560 C 0 0 0 0 0 0 10.8107 2.6647 -3.4654 C 0 0 0 0 0 0 9.7867 3.5536 -3.0909 C 0 0 0 0 0 0 8.7706 3.1387 -2.2060 C 0 0 0 0 0 0 8.8062 1.8193 -1.6914 C 0 0 0 0 0 0 7.7744 4.0956 -1.8693 N 0 0 0 0 0 0 6.5739 3.9022 -1.2081 C 0 0 0 0 0 0 6.1165 2.8424 -0.7690 O 0 0 0 0 0 0 5.9411 5.0999 -1.1350 O 0 0 0 0 0 0 4.7140 5.2159 -0.5202 C 0 0 0 0 0 0 4.5250 6.2234 0.4473 C 0 0 0 0 0 0 3.3034 6.3244 1.1423 C 0 0 0 0 0 0 2.2678 5.4024 0.8941 C 0 0 0 0 0 0 2.4444 4.3956 -0.0784 C 0 0 0 0 0 0 3.6441 4.3392 -0.8138 C 0 0 0 0 0 0 1.3968 3.3233 -0.2993 C 0 0 0 0 0 0 1.1383 0.8643 -0.4247 C 0 0 0 0 0 0 1.8010 -0.4840 -0.0908 C 0 0 0 0 0 0 2.0038 -0.6422 1.4222 C 0 0 0 0 0 0 2.7830 0.5565 1.9803 C 0 0 0 0 0 0 2.1024 1.8856 1.6084 C 0 0 0 0 0 0 11.7850 -0.8821 -1.5091 H 0 0 0 0 0 0 10.6357 -2.1976 -1.2997 H 0 0 0 0 0 0 10.8364 -1.4785 -2.8927 H 0 0 0 0 0 0 11.6354 0.7009 -3.2671 H 0 0 0 0 0 0 11.5841 2.9898 -4.1462 H 0 0 0 0 0 0 9.7914 4.5558 -3.4946 H 0 0 0 0 0 0 8.0630 1.4630 -0.9964 H 0 0 0 0 0 0 7.9299 5.0447 -2.1709 H 0 0 0 0 0 0 5.3263 6.9148 0.6690 H 0 0 0 0 0 0 3.1733 7.1003 1.8846 H 0 0 0 0 0 0 1.3503 5.4766 1.4624 H 0 0 0 0 0 0 3.7803 3.5817 -1.5730 H 0 0 0 0 0 0 1.1559 3.3083 -1.3640 H 0 0 0 0 0 0 0.4726 3.5651 0.2292 H 0 0 0 0 0 0 1.0586 0.9626 -1.5090 H 0 0 0 0 0 0 0.1199 0.8880 -0.0314 H 0 0 0 0 0 0 1.1888 -1.3050 -0.4689 H 0 0 0 0 0 0 2.7626 -0.5664 -0.6013 H 0 0 0 0 0 0 1.0371 -0.7246 1.9224 H 0 0 0 0 0 0 2.5376 -1.5704 1.6359 H 0 0 0 0 0 0 2.8658 0.4709 3.0654 H 0 0 0 0 0 0 3.8064 0.5418 1.5996 H 0 0 0 0 0 0 1.1353 1.9638 2.1087 H 0 0 0 0 0 0 2.7153 2.7068 1.9836 H 0 0 0 0 0 0 1.9190 2.0004 0.1341 N 0 3 0 0 0 0 2.8480 1.9341 -0.2620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03800128 > 41.0224 > 7.07478e-05 > 1 > ZINC03800128-1653 $$$$ ZINC03800344 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.6224 1.6268 2.5204 C 0 0 0 0 0 0 1.0105 0.5410 1.1974 S 0 0 0 0 0 0 1.7099 0.8648 -0.0501 O 0 0 0 0 0 0 0.9199 -0.8363 1.6968 O 0 0 0 0 0 0 -0.6034 1.0915 0.9529 N 0 0 0 0 0 0 -1.7485 0.6757 1.5255 C 0 0 0 0 0 0 -2.9630 0.8719 0.8350 C 0 0 0 0 0 0 -4.1820 0.4384 1.3915 C 0 0 0 0 0 0 -4.2007 -0.1950 2.6517 C 0 0 0 0 0 0 -2.9912 -0.3793 3.3531 C 0 0 0 0 0 0 -1.7748 0.0577 2.7953 C 0 0 0 0 0 0 -5.5068 -0.6820 3.2450 C 0 0 0 0 0 0 -6.1376 0.3718 4.1689 C 0 0 0 0 0 0 -8.0601 0.8709 5.6588 C 0 0 0 0 0 0 -9.3844 0.3282 6.2310 C 0 0 2 0 0 0 -10.0102 -0.0151 5.4045 H 0 0 0 0 0 0 -10.1763 1.4357 6.9466 C 0 0 0 0 0 0 -11.5630 0.9469 7.3869 C 0 0 0 0 0 0 -11.5386 -0.4184 8.0533 C 0 0 0 0 0 0 -12.6743 -0.8406 8.7752 C 0 0 0 0 0 0 -12.6945 -2.1024 9.3977 C 0 0 0 0 0 0 -11.5771 -2.9510 9.3011 C 0 0 0 0 0 0 -10.4406 -2.5378 8.5811 C 0 0 0 0 0 0 -10.4142 -1.2749 7.9514 C 0 0 0 0 0 0 -9.1652 -0.8592 7.1936 C 0 0 0 0 0 0 1.5780 2.6598 2.1832 H 0 0 0 0 0 0 1.0229 1.4862 3.4150 H 0 0 0 0 0 0 2.6572 1.3561 2.7242 H 0 0 0 0 0 0 -0.7044 1.4623 0.0206 H 0 0 0 0 0 0 -2.9683 1.3438 -0.1375 H 0 0 0 0 0 0 -5.0932 0.5861 0.8296 H 0 0 0 0 0 0 -2.9742 -0.8708 4.3152 H 0 0 0 0 0 0 -0.8609 -0.1094 3.3464 H 0 0 0 0 0 0 -6.1854 -0.9400 2.4299 H 0 0 0 0 0 0 -5.3134 -1.6089 3.7882 H 0 0 0 0 0 0 -5.4392 0.6212 4.9703 H 0 0 0 0 0 0 -6.3150 1.2914 3.6073 H 0 0 0 0 0 0 -7.3816 1.1401 6.4711 H 0 0 0 0 0 0 -8.2534 1.7874 5.0975 H 0 0 0 0 0 0 -9.6230 1.7630 7.8288 H 0 0 0 0 0 0 -10.2936 2.3166 6.3137 H 0 0 0 0 0 0 -12.0145 1.6734 8.0648 H 0 0 0 0 0 0 -12.2250 0.8801 6.5223 H 0 0 0 0 0 0 -13.5396 -0.1978 8.8567 H 0 0 0 0 0 0 -13.5675 -2.4187 9.9511 H 0 0 0 0 0 0 -11.5931 -3.9183 9.7832 H 0 0 0 0 0 0 -9.5895 -3.2006 8.5233 H 0 0 0 0 0 0 -8.7871 -1.7284 6.6548 H 0 0 0 0 0 0 -8.4158 -0.6019 7.9442 H 0 0 0 0 0 0 -7.4102 -0.1044 4.7545 N 0 3 0 0 0 0 -7.2288 -0.9524 5.2738 H 0 0 0 0 0 0 -8.0521 -0.3217 4.0039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03800344 > 15_R_14_25_17_16 > -17.3769 > 7.26795e-05 > 1 > 15_R_14_25_17_16 > 15_R_14_25_17_16 > ZINC03800344-1654 $$$$ ZINC03800701 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.5722 -1.2051 3.9142 C 0 0 0 0 0 0 1.4001 -0.2831 3.6423 C 0 0 0 0 0 0 0.7255 0.3302 4.7131 C 0 0 0 0 0 0 -0.3749 1.1677 4.4621 C 0 0 0 0 0 0 -0.8150 1.4080 3.1419 C 0 0 0 0 0 0 -0.1269 0.8084 2.0563 C 0 0 0 0 0 0 0.9729 -0.0474 2.3211 C 0 0 0 0 0 0 -0.5683 1.0797 0.7798 O 0 0 0 0 0 0 0.3275 0.8633 -0.3009 C 0 0 0 0 0 0 -0.2577 1.6580 -1.4764 C 0 0 0 0 0 0 -1.7076 3.6304 -1.8882 C 0 0 0 0 0 0 -2.1574 4.9835 -1.3105 C 0 0 0 0 0 0 -1.0183 5.8732 -1.0951 N 0 0 0 0 0 0 0.0791 5.3102 -0.3162 C 0 0 0 0 0 0 0.5268 3.9579 -0.8992 C 0 0 0 0 0 0 -0.9122 7.0855 -1.6909 C 0 0 0 0 0 0 -0.5735 8.2067 -0.9023 C 0 0 0 0 0 0 -0.4576 9.4841 -1.4822 C 0 0 0 0 0 0 -0.6739 9.6517 -2.8618 C 0 0 0 0 0 0 -0.9998 8.5409 -3.6618 C 0 0 0 0 0 0 -1.1158 7.2586 -3.0870 C 0 0 0 0 0 0 -1.3923 6.1953 -3.9036 O 0 0 0 0 0 0 -2.0241 2.3167 2.9170 C 0 0 0 0 0 0 -3.2783 1.7811 3.6259 C 0 0 0 0 0 0 -1.7189 3.7646 3.3307 C 0 0 0 0 0 0 2.2297 -2.2375 3.9908 H 0 0 0 0 0 0 3.3127 -1.1466 3.1162 H 0 0 0 0 0 0 3.0683 -0.9419 4.8493 H 0 0 0 0 0 0 1.0405 0.1535 5.7324 H 0 0 0 0 0 0 -0.8851 1.6229 5.2988 H 0 0 0 0 0 0 1.5023 -0.5512 1.5269 H 0 0 0 0 0 0 0.3934 -0.1983 -0.5447 H 0 0 0 0 0 0 1.3317 1.2186 -0.0635 H 0 0 0 0 0 0 0.4303 1.6771 -2.3233 H 0 0 0 0 0 0 -1.1511 1.1308 -1.8157 H 0 0 0 0 0 0 -1.3500 3.7571 -2.9112 H 0 0 0 0 0 0 -2.5674 2.9605 -1.9364 H 0 0 0 0 0 0 -2.6644 4.8358 -0.3557 H 0 0 0 0 0 0 -2.8958 5.4480 -1.9669 H 0 0 0 0 0 0 -0.2446 5.1962 0.7193 H 0 0 0 0 0 0 0.9284 5.9965 -0.2988 H 0 0 0 0 0 0 1.2848 3.5259 -0.2455 H 0 0 0 0 0 0 0.9992 4.1179 -1.8705 H 0 0 0 0 0 0 -0.4173 8.0995 0.1609 H 0 0 0 0 0 0 -0.2074 10.3370 -0.8670 H 0 0 0 0 0 0 -0.5861 10.6331 -3.3071 H 0 0 0 0 0 0 -1.1514 8.6885 -4.7210 H 0 0 0 0 0 0 -1.5165 6.4651 -4.8016 H 0 0 0 0 0 0 -2.2656 2.3346 1.8559 H 0 0 0 0 0 0 -3.1585 1.7589 4.7094 H 0 0 0 0 0 0 -4.1495 2.3998 3.4089 H 0 0 0 0 0 0 -3.5085 0.7659 3.3003 H 0 0 0 0 0 0 -0.8481 4.1523 2.8032 H 0 0 0 0 0 0 -2.5604 4.4236 3.1143 H 0 0 0 0 0 0 -1.5136 3.8402 4.3993 H 0 0 0 0 0 0 -0.6299 3.0358 -1.0567 N 0 3 0 0 0 0 -1.0302 2.9367 -0.1320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 56 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03800701 > 48.1867 > 0.000105054 > 1 > ZINC03800701-1655 $$$$ ZINC03800823 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.4197 -0.5534 -0.8983 C 0 0 0 0 0 0 4.9673 0.0486 -2.2017 C 0 0 0 0 0 0 5.2230 -0.3865 -3.4872 C 0 0 0 0 0 0 4.5946 0.5578 -4.3742 C 0 0 0 0 0 0 4.4944 0.7059 -5.7811 C 0 0 0 0 0 0 3.7861 1.7767 -6.3604 C 0 0 0 0 0 0 3.1676 2.7413 -5.5463 C 0 0 0 0 0 0 3.2564 2.6290 -4.1477 C 0 0 0 0 0 0 3.9611 1.5520 -3.5749 C 0 0 0 0 0 0 4.1924 1.2125 -2.2491 N 0 0 0 0 0 0 3.7167 1.9909 -1.1114 C 0 0 0 0 0 0 2.2033 1.8106 -0.8520 C 0 0 2 0 0 0 1.6816 2.2470 -1.7055 H 0 0 0 0 0 0 1.7625 2.5836 0.4037 C 0 0 0 0 0 0 0.2560 2.4130 0.6463 C 0 0 0 0 0 0 -0.1322 0.9262 0.7100 C 0 0 0 0 0 0 1.7667 0.3299 -0.7495 C 0 0 0 0 0 0 -0.1603 -1.1983 -0.5456 C 0 0 0 0 0 0 6.0364 -1.5615 -3.8161 C 0 0 0 0 0 0 7.0229 -1.8873 -3.1571 O 0 0 0 0 0 0 5.6121 -2.3769 -4.9914 C 0 0 0 0 0 0 4.2510 -2.5359 -5.3429 C 0 0 0 0 0 0 3.8831 -3.3170 -6.4571 C 0 0 0 0 0 0 4.8721 -3.9669 -7.2353 C 0 0 0 0 0 0 6.2243 -3.8221 -6.8708 C 0 0 0 0 0 0 6.5935 -3.0400 -5.7596 C 0 0 0 0 0 0 4.6053 -4.7465 -8.3384 O 0 0 0 0 0 0 3.2539 -4.8970 -8.7472 C 0 0 0 0 0 0 4.6694 -0.4639 -0.1157 H 0 0 0 0 0 0 5.6351 -1.6177 -0.9943 H 0 0 0 0 0 0 6.3323 -0.0679 -0.5499 H 0 0 0 0 0 0 4.9760 -0.0103 -6.4326 H 0 0 0 0 0 0 3.7331 1.8670 -7.4378 H 0 0 0 0 0 0 2.6428 3.5725 -5.9986 H 0 0 0 0 0 0 2.8069 3.3874 -3.5265 H 0 0 0 0 0 0 3.9378 3.0414 -1.3096 H 0 0 0 0 0 0 4.2988 1.7424 -0.2246 H 0 0 0 0 0 0 2.0008 3.6439 0.2980 H 0 0 0 0 0 0 2.3189 2.2332 1.2753 H 0 0 0 0 0 0 -0.3047 2.9146 -0.1446 H 0 0 0 0 0 0 -0.0262 2.9111 1.5760 H 0 0 0 0 0 0 0.3176 0.4609 1.5897 H 0 0 0 0 0 0 -1.2140 0.8398 0.8290 H 0 0 0 0 0 0 2.3080 -0.1665 0.0576 H 0 0 0 0 0 0 2.0217 -0.1981 -1.6702 H 0 0 0 0 0 0 -1.2456 -1.2550 -0.4465 H 0 0 0 0 0 0 0.1065 -1.6791 -1.4884 H 0 0 0 0 0 0 0.2834 -1.7780 0.2659 H 0 0 0 0 0 0 3.4766 -2.0563 -4.7637 H 0 0 0 0 0 0 2.8346 -3.4053 -6.6963 H 0 0 0 0 0 0 6.9872 -4.3193 -7.4530 H 0 0 0 0 0 0 7.6398 -2.9489 -5.5006 H 0 0 0 0 0 0 2.8063 -3.9366 -9.0063 H 0 0 0 0 0 0 3.2156 -5.5282 -9.6350 H 0 0 0 0 0 0 2.6552 -5.3798 -7.9739 H 0 0 0 0 0 0 0.3028 0.2096 -0.5177 N 0 3 1 0 0 0 -0.1463 0.6740 -1.2961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 56 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 56 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03800823 > 12_S_17_11_14_13 > 56_S_17_16_18_57 > 69.9454 > 8.33097e-05 > 1 > 12_S_17_11_14_13 > 56_S_17_16_18_57 > 12_S_17_11_14_13 > 56_S_17_16_18_57 > ZINC03800823-1656 $$$$ ZINC03800827 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.7285 3.8523 -2.6518 C 0 0 0 0 0 0 0.5434 2.4671 -3.2111 C 0 0 0 0 0 0 1.2250 1.8796 -4.2567 C 0 0 0 0 0 0 0.6593 0.5681 -4.4331 C 0 0 0 0 0 0 0.8805 -0.5102 -5.3268 C 0 0 0 0 0 0 0.1368 -1.7027 -5.2403 C 0 0 0 0 0 0 -0.8606 -1.8467 -4.2610 C 0 0 0 0 0 0 -1.1129 -0.7924 -3.3656 C 0 0 0 0 0 0 -0.3619 0.3976 -3.4539 C 0 0 0 0 0 0 -0.4066 1.5710 -2.7098 N 0 0 0 0 0 0 -1.3195 1.8180 -1.6022 C 0 0 0 0 0 0 -0.6572 1.5355 -0.2281 C 0 0 2 0 0 0 0.1790 2.2284 -0.1189 H 0 0 0 0 0 0 -0.0700 0.1272 -0.0778 C 0 0 0 0 0 0 0.0496 -0.0358 1.4303 C 0 0 0 0 0 0 -1.2064 0.6678 1.9527 C 0 0 1 0 0 0 -2.0208 -0.0605 1.9294 H 0 0 0 0 0 0 -2.9603 1.9578 0.7645 C 0 0 0 0 0 0 -1.0481 1.1936 3.3869 C 0 0 0 0 0 0 2.2782 2.5476 -5.0274 C 0 0 0 0 0 0 2.2504 3.7532 -5.2735 O 0 0 0 0 0 0 3.4119 1.7042 -5.5029 C 0 0 0 0 0 0 3.9113 0.6238 -4.7387 C 0 0 0 0 0 0 4.9877 -0.1532 -5.2118 C 0 0 0 0 0 0 5.5946 0.1446 -6.4566 C 0 0 0 0 0 0 5.1062 1.2322 -7.2057 C 0 0 0 0 0 0 4.0300 2.0089 -6.7349 C 0 0 0 0 0 0 6.6471 -0.5602 -6.9966 O 0 0 0 0 0 0 7.1672 -1.6600 -6.2645 C 0 0 0 0 0 0 1.7866 4.1101 -2.5893 H 0 0 0 0 0 0 0.2554 4.5901 -3.3014 H 0 0 0 0 0 0 0.3165 3.9761 -1.6535 H 0 0 0 0 0 0 1.6338 -0.4234 -6.0977 H 0 0 0 0 0 0 0.3281 -2.5080 -5.9379 H 0 0 0 0 0 0 -1.4348 -2.7624 -4.2090 H 0 0 0 0 0 0 -1.8936 -0.9098 -2.6328 H 0 0 0 0 0 0 -2.2006 1.1934 -1.7498 H 0 0 0 0 0 0 -1.6711 2.8477 -1.6733 H 0 0 0 0 0 0 -0.7563 -0.6220 -0.4751 H 0 0 0 0 0 0 0.8848 0.0074 -0.5934 H 0 0 0 0 0 0 0.9541 0.4624 1.7852 H 0 0 0 0 0 0 0.1081 -1.0817 1.7376 H 0 0 0 0 0 0 -3.4169 1.0920 0.2817 H 0 0 0 0 0 0 -3.4717 2.1120 1.7160 H 0 0 0 0 0 0 -3.1567 2.8398 0.1537 H 0 0 0 0 0 0 -1.9624 1.6667 3.7479 H 0 0 0 0 0 0 -0.8198 0.3766 4.0738 H 0 0 0 0 0 0 -0.2388 1.9204 3.4705 H 0 0 0 0 0 0 3.4721 0.3795 -3.7827 H 0 0 0 0 0 0 5.3331 -0.9727 -4.6004 H 0 0 0 0 0 0 5.5668 1.4732 -8.1532 H 0 0 0 0 0 0 3.6781 2.8420 -7.3282 H 0 0 0 0 0 0 7.5604 -1.3448 -5.2971 H 0 0 0 0 0 0 6.4118 -2.4325 -6.1148 H 0 0 0 0 0 0 7.9890 -2.1074 -6.8236 H 0 0 0 0 0 0 -1.5041 1.7578 0.9841 N 0 3 2 0 0 0 -1.1595 2.6137 1.3983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 56 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 56 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 56 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03800827 > 12_S_56_11_14_13 > 16_R_56_15_19_17 > 56_S_12_16_18_57 > 80.9598 > 7.76924e-05 > 1 > 12_S_56_11_14_13 > 16_R_56_15_19_17 > 56_S_12_16_18_57 > 12_S_56_11_14_13 > 16_R_56_15_19_17 > 56_S_12_16_18_57 > ZINC03800827-1657 $$$$ ZINC03800838 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.0678 -0.1864 0.8134 C 0 0 0 0 0 0 0.2082 1.2879 0.3872 C 0 0 2 0 0 0 -0.5563 1.4682 -0.3689 H 0 0 0 0 0 0 1.5936 1.6231 -0.2378 C 0 0 2 0 0 0 2.3542 1.3038 0.4774 H 0 0 0 0 0 0 1.7926 3.1411 -0.4665 C 0 0 0 0 0 0 3.1491 3.4377 -1.1194 C 0 0 0 0 0 0 3.3275 2.6351 -2.4153 C 0 0 0 0 0 0 1.8325 0.8646 -1.5665 C 0 0 0 0 0 0 3.4600 0.3593 -3.3543 C 0 0 0 0 0 0 -0.0943 2.1611 1.5156 N 0 0 0 0 0 0 0.5423 2.1102 2.7501 C 0 0 0 0 0 0 0.0452 3.0722 3.5893 C 0 0 0 0 0 0 -0.9459 3.7932 2.8342 C 0 0 0 0 0 0 -1.0235 3.1972 1.5376 C 0 0 0 0 0 0 -1.9092 3.6811 0.5536 C 0 0 0 0 0 0 -2.7402 4.7789 0.8390 C 0 0 0 0 0 0 -2.6760 5.3907 2.1029 C 0 0 0 0 0 0 -1.7900 4.9046 3.0840 C 0 0 0 0 0 0 0.5433 3.2309 4.9513 C 0 0 0 0 0 0 1.6897 2.9057 5.2656 O 0 0 0 0 0 0 -0.3770 3.8368 5.9463 C 0 0 0 0 0 0 0.0961 4.8829 6.7703 C 0 0 0 0 0 0 -0.7523 5.4790 7.7242 C 0 0 0 0 0 0 -2.0770 5.0247 7.8675 C 0 0 0 0 0 0 -2.5486 3.9690 7.0640 C 0 0 0 0 0 0 -1.7031 3.3695 6.1103 C 0 0 0 0 0 0 -2.1775 2.3405 5.3672 F 0 0 0 0 0 0 0.8614 -0.4953 1.4943 H 0 0 0 0 0 0 -0.8809 -0.3480 1.3288 H 0 0 0 0 0 0 0.0741 -0.8649 -0.0388 H 0 0 0 0 0 0 0.9863 3.5330 -1.0894 H 0 0 0 0 0 0 1.7372 3.6894 0.4757 H 0 0 0 0 0 0 3.9538 3.2079 -0.4185 H 0 0 0 0 0 0 3.2299 4.5062 -1.3289 H 0 0 0 0 0 0 4.3190 2.8311 -2.8280 H 0 0 0 0 0 0 2.6046 2.9669 -3.1638 H 0 0 0 0 0 0 1.7795 -0.2108 -1.3931 H 0 0 0 0 0 0 1.0437 1.1052 -2.2824 H 0 0 0 0 0 0 2.7558 0.5642 -4.1628 H 0 0 0 0 0 0 4.4665 0.5604 -3.7251 H 0 0 0 0 0 0 3.4056 -0.7055 -3.1213 H 0 0 0 0 0 0 1.3111 1.3812 2.9654 H 0 0 0 0 0 0 -1.9686 3.2166 -0.4168 H 0 0 0 0 0 0 -3.4290 5.1532 0.0936 H 0 0 0 0 0 0 -3.3148 6.2354 2.3248 H 0 0 0 0 0 0 -1.7636 5.3943 4.0463 H 0 0 0 0 0 0 1.1148 5.2314 6.6699 H 0 0 0 0 0 0 -0.3858 6.2815 8.3496 H 0 0 0 0 0 0 -2.7288 5.4782 8.6008 H 0 0 0 0 0 0 -3.5606 3.6095 7.1813 H 0 0 0 0 0 0 3.1606 1.1820 -2.1579 N 0 3 1 0 0 0 3.8503 0.9360 -1.4602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 52 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 52 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 52 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03800838 > 2_R_11_4_1_3 > 4_R_2_9_6_5 > 52_S_9_8_10_53 > 66.6963 > 6.56619e-05 > 1 > 2_R_11_4_1_3 > 4_R_2_9_6_5 > 52_S_9_8_10_53 > 2_R_11_4_1_3 > 4_R_2_9_6_5 > 52_S_9_8_10_53 > ZINC03800838-1658 $$$$ ZINC03801108 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 7.4936 2.7478 0.5447 C 0 0 0 0 0 0 7.7799 2.3795 1.8732 C 0 0 0 0 0 0 6.7568 2.3885 2.8388 C 0 0 0 0 0 0 5.4575 2.7660 2.4643 C 0 0 0 0 0 0 5.1377 3.1426 1.1215 C 0 0 0 0 0 0 6.1873 3.1261 0.1732 C 0 0 0 0 0 0 3.7377 3.4640 1.0863 C 0 0 0 0 0 0 3.2533 3.2825 2.3512 C 0 0 0 0 0 0 4.2765 2.8630 3.1802 N 0 0 0 0 0 0 4.1821 2.6666 4.1687 H 0 0 0 0 0 0 1.8083 3.4589 2.7040 C 0 0 0 0 0 0 1.0330 4.0175 1.4658 C 0 0 1 0 0 0 -0.0429 3.9263 1.6226 H 0 0 0 0 0 0 1.4106 5.4916 1.1990 C 0 0 0 0 0 0 2.5512 5.4331 0.1586 C 0 0 0 0 0 0 2.8287 3.9336 -0.0203 C 0 0 2 0 0 0 3.2310 3.6988 -1.0074 H 0 0 0 0 0 0 1.3856 1.8648 0.1247 C 0 0 0 0 0 0 -0.0698 1.3729 0.1654 C 0 0 0 0 0 0 -0.1983 -0.1564 -0.0030 C 0 0 0 0 0 0 -1.6533 -0.6459 0.0582 C 0 0 0 0 0 0 -2.5480 0.1816 0.2304 O 0 0 0 0 0 0 -1.9051 -2.1076 -0.0944 C 0 0 0 0 0 0 -0.8541 -3.0387 -0.2862 C 0 0 0 0 0 0 -1.1355 -4.4131 -0.4257 C 0 0 0 0 0 0 -2.4637 -4.8732 -0.3758 C 0 0 0 0 0 0 -3.5142 -3.9582 -0.1858 C 0 0 0 0 0 0 -3.2367 -2.5836 -0.0459 C 0 0 0 0 0 0 -2.7281 -6.1927 -0.5101 F 0 0 0 0 0 0 8.2871 2.7430 -0.1912 H 0 0 0 0 0 0 8.7861 2.0933 2.1505 H 0 0 0 0 0 0 6.9797 2.1082 3.8580 H 0 0 0 0 0 0 6.0008 3.4102 -0.8510 H 0 0 0 0 0 0 1.7001 4.1240 3.5626 H 0 0 0 0 0 0 1.3880 2.4999 3.0108 H 0 0 0 0 0 0 0.5618 6.0443 0.7924 H 0 0 0 0 0 0 1.7184 6.0102 2.1091 H 0 0 0 0 0 0 3.4392 5.9892 0.4669 H 0 0 0 0 0 0 2.2110 5.8707 -0.7816 H 0 0 0 0 0 0 1.9640 1.3786 0.9113 H 0 0 0 0 0 0 1.8395 1.5485 -0.8161 H 0 0 0 0 0 0 -0.6486 1.8655 -0.6185 H 0 0 0 0 0 0 -0.5308 1.6566 1.1132 H 0 0 0 0 0 0 0.2238 -0.4650 -0.9597 H 0 0 0 0 0 0 0.3634 -0.6669 0.7798 H 0 0 0 0 0 0 0.1783 -2.7274 -0.3302 H 0 0 0 0 0 0 -0.3353 -5.1243 -0.5720 H 0 0 0 0 0 0 -4.5331 -4.3160 -0.1481 H 0 0 0 0 0 0 -4.0588 -1.8957 0.0994 H 0 0 0 0 0 0 1.4802 3.3506 0.2062 N 0 3 1 0 0 0 0.8987 3.7152 -0.5348 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 50 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03801108 > 12_R_50_11_14_13 > 16_S_50_7_15_17 > 50_S_16_12_18_51 > 79.8179 > 9.78464e-05 > 1 > 12_R_50_11_14_13 > 16_S_50_7_15_17 > 50_S_16_12_18_51 > 12_R_50_11_14_13 > 16_S_50_7_15_17 > 50_S_16_12_18_51 > ZINC03801108-1659 $$$$ ZINC03801257 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.5711 -1.0650 -2.3416 C 0 0 0 0 0 0 0.8387 -1.1645 -1.7458 C 0 0 0 0 0 0 1.3507 -2.6196 -1.6963 C 0 0 0 0 0 0 3.1237 -2.0104 -0.0143 C 0 0 0 0 0 0 2.2975 -2.3882 1.2381 C 0 0 0 0 0 0 2.7573 -3.6359 1.7328 O 0 0 0 0 0 0 1.8798 -4.4024 2.4724 C 0 0 0 0 0 0 0.7881 -3.8467 3.1862 C 0 0 0 0 0 0 -0.1053 -4.6767 3.8887 C 0 0 0 0 0 0 0.0780 -6.0705 3.8914 C 0 0 0 0 0 0 1.1710 -6.6383 3.2090 C 0 0 0 0 0 0 2.0842 -5.8042 2.5135 C 0 0 0 0 0 0 3.1915 -6.3940 1.8622 C 0 0 0 0 0 0 3.3710 -7.7901 1.8720 C 0 0 0 0 0 0 2.4510 -8.6119 2.5486 C 0 0 0 0 0 0 1.3566 -8.0366 3.2217 C 0 0 0 0 0 0 3.3241 -4.1621 -1.3089 C 0 0 2 0 0 0 3.0883 -4.6419 -0.3647 H 0 0 0 0 0 0 4.8565 -4.1761 -1.4991 C 0 0 0 0 0 0 5.4534 -5.5791 -1.3129 C 0 0 0 0 0 0 4.6169 -6.7055 -1.9037 C 0 0 0 0 0 0 3.3166 -6.4688 -2.4144 C 0 0 0 0 0 0 2.5730 -7.5391 -2.9556 C 0 0 0 0 0 0 3.1116 -8.8386 -2.9785 C 0 0 0 0 0 0 4.3961 -9.0784 -2.4585 C 0 0 0 0 0 0 5.1462 -8.0158 -1.9202 C 0 0 0 0 0 0 6.3863 -8.2538 -1.4047 O 0 0 0 0 0 0 2.6994 -5.0810 -2.3877 C 0 0 0 0 0 0 -0.6031 -1.4361 -3.3671 H 0 0 0 0 0 0 -1.2954 -1.6348 -1.7577 H 0 0 0 0 0 0 -0.9130 -0.0289 -2.3618 H 0 0 0 0 0 0 0.8081 -0.7224 -0.7498 H 0 0 0 0 0 0 1.5133 -0.5477 -2.3420 H 0 0 0 0 0 0 1.2368 -3.0119 -2.7073 H 0 0 0 0 0 0 0.7059 -3.2266 -1.0579 H 0 0 0 0 0 0 2.9944 -0.9446 -0.2024 H 0 0 0 0 0 0 4.1809 -2.1004 0.2284 H 0 0 0 0 0 0 1.2309 -2.3947 1.0133 H 0 0 0 0 0 0 2.4528 -1.6400 2.0169 H 0 0 0 0 0 0 0.6158 -2.7818 3.2231 H 0 0 0 0 0 0 -0.9347 -4.2455 4.4316 H 0 0 0 0 0 0 -0.6155 -6.7002 4.4313 H 0 0 0 0 0 0 3.9261 -5.7847 1.3630 H 0 0 0 0 0 0 4.2194 -8.2305 1.3662 H 0 0 0 0 0 0 2.5904 -9.6837 2.5617 H 0 0 0 0 0 0 0.6629 -8.6758 3.7491 H 0 0 0 0 0 0 5.0897 -3.8346 -2.5089 H 0 0 0 0 0 0 5.3840 -3.5031 -0.8260 H 0 0 0 0 0 0 6.4546 -5.6128 -1.7461 H 0 0 0 0 0 0 5.5814 -5.7917 -0.2511 H 0 0 0 0 0 0 1.5820 -7.3765 -3.3557 H 0 0 0 0 0 0 2.5378 -9.6558 -3.3921 H 0 0 0 0 0 0 4.7934 -10.0830 -2.4770 H 0 0 0 0 0 0 6.6761 -9.1487 -1.5054 H 0 0 0 0 0 0 1.6313 -5.2150 -2.2109 H 0 0 0 0 0 0 2.8166 -4.6522 -3.3841 H 0 0 0 0 0 0 2.7806 -2.7584 -1.2736 N 0 3 1 0 0 0 3.2966 -2.2878 -2.0049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 57 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 57 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 17 57 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03801257 > 17_R_57_28_19_18 > 57_S_17_4_3_58 > 53.4501 > 6.01751e-05 > 1 > 17_R_57_28_19_18 > 57_S_17_4_3_58 > 17_R_57_28_19_18 > 57_S_17_4_3_58 > ZINC03801257-1660 $$$$ ZINC03801607 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.4909 -15.0250 2.6677 C 0 0 0 0 0 0 -0.1153 -15.0671 2.3715 C 0 0 0 0 0 0 0.6289 -13.8735 2.3042 C 0 0 0 0 0 0 -0.0027 -12.6319 2.5330 C 0 0 0 0 0 0 -1.3817 -12.5936 2.8329 C 0 0 0 0 0 0 -2.1232 -13.7889 2.8995 C 0 0 0 0 0 0 0.7927 -11.3467 2.4468 C 0 0 0 0 0 0 0.7453 -10.7606 1.0231 C 0 0 0 0 0 0 1.9059 -9.2537 -0.5496 C 0 0 0 0 0 0 2.8587 -8.0535 -0.6695 C 0 0 0 0 0 0 2.2617 -6.7784 -0.0300 C 0 0 0 0 0 0 1.8523 -7.0943 1.4238 C 0 0 0 0 0 0 0.9324 -8.3269 1.5093 C 0 0 0 0 0 0 3.2547 -5.5976 -0.0729 C 0 0 0 0 0 0 4.4563 -5.8512 -0.0636 O 0 0 0 0 0 0 2.7252 -4.1974 -0.0893 C 0 0 0 0 0 0 3.6461 -3.1247 -0.1777 C 0 0 0 0 0 0 3.2022 -1.7858 -0.1884 C 0 0 0 0 0 0 1.8257 -1.4943 -0.1054 C 0 0 0 0 0 0 0.9022 -2.5544 -0.0259 C 0 0 0 0 0 0 1.3423 -3.8949 -0.0132 C 0 0 0 0 0 0 1.3464 -0.1734 -0.1130 N 0 0 0 0 0 0 0.2671 0.4265 -0.7533 C 0 0 0 0 0 0 0.2934 1.7458 -0.3577 C 0 0 0 0 0 0 1.3594 1.9486 0.5195 N 0 0 0 0 0 0 1.9477 0.7686 0.6251 C 0 0 0 0 0 0 -2.0602 -15.9426 2.7234 H 0 0 0 0 0 0 0.3676 -16.0193 2.2011 H 0 0 0 0 0 0 1.6849 -13.9287 2.0814 H 0 0 0 0 0 0 -1.8850 -11.6559 3.0202 H 0 0 0 0 0 0 -3.1784 -13.7622 3.1336 H 0 0 0 0 0 0 1.8215 -11.5511 2.7482 H 0 0 0 0 0 0 0.3877 -10.6528 3.1839 H 0 0 0 0 0 0 -0.2874 -10.5727 0.7220 H 0 0 0 0 0 0 1.1233 -11.5248 0.3407 H 0 0 0 0 0 0 0.9981 -9.0733 -1.1294 H 0 0 0 0 0 0 2.3868 -10.1303 -0.9885 H 0 0 0 0 0 0 3.0830 -7.8669 -1.7219 H 0 0 0 0 0 0 3.8141 -8.3068 -0.2042 H 0 0 0 0 0 0 1.3808 -6.5054 -0.6099 H 0 0 0 0 0 0 2.7448 -7.2581 2.0324 H 0 0 0 0 0 0 1.3472 -6.2344 1.8681 H 0 0 0 0 0 0 -0.0240 -8.1103 1.0285 H 0 0 0 0 0 0 0.7121 -8.5230 2.5591 H 0 0 0 0 0 0 4.7087 -3.3189 -0.2416 H 0 0 0 0 0 0 3.9164 -0.9794 -0.2688 H 0 0 0 0 0 0 -0.1506 -2.3216 0.0363 H 0 0 0 0 0 0 0.5911 -4.6648 0.0608 H 0 0 0 0 0 0 -0.4096 -0.0893 -1.4206 H 0 0 0 0 0 0 -0.3669 2.5576 -0.6291 H 0 0 0 0 0 0 2.8118 0.6055 1.2551 H 0 0 0 0 0 0 1.5555 -9.5213 0.8719 N 0 3 0 0 0 0 2.4312 -9.6964 1.3474 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03801607 > 70.5911 > 6.09649e-05 > 1 > ZINC03801607-1661 $$$$ ZINC03801607 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.3805 -15.2160 2.4715 C 0 0 0 0 0 0 -0.0353 -15.2083 2.0570 C 0 0 0 0 0 0 0.6915 -14.0024 2.0411 C 0 0 0 0 0 0 0.0726 -12.7979 2.4401 C 0 0 0 0 0 0 -1.2759 -12.8097 2.8583 C 0 0 0 0 0 0 -1.9998 -14.0174 2.8731 C 0 0 0 0 0 0 0.8482 -11.4983 2.4100 C 0 0 0 0 0 0 0.6819 -10.7865 1.0541 C 0 0 0 0 0 0 1.7005 -9.1227 -0.4584 C 0 0 0 0 0 0 2.6344 -7.9038 -0.5406 C 0 0 0 0 0 0 2.0945 -6.6960 0.2623 C 0 0 0 0 0 0 1.7786 -7.1512 1.7032 C 0 0 0 0 0 0 0.8779 -8.4014 1.7400 C 0 0 0 0 0 0 3.1175 -5.5406 0.2763 C 0 0 0 0 0 0 4.3025 -5.8273 0.4248 O 0 0 0 0 0 0 2.6473 -4.1287 0.1180 C 0 0 0 0 0 0 3.6116 -3.1278 -0.1453 C 0 0 0 0 0 0 3.2380 -1.7771 -0.2846 C 0 0 0 0 0 0 1.8857 -1.3983 -0.1535 C 0 0 0 0 0 0 0.9149 -2.3883 0.1176 C 0 0 0 0 0 0 1.2919 -3.7418 0.2572 C 0 0 0 0 0 0 1.5104 -0.0396 -0.2890 N 0 0 0 0 0 0 0.4327 0.4247 -1.0085 C 0 0 0 0 0 0 0.4226 1.7920 -0.8909 C 0 0 0 0 0 0 2.1516 1.0065 0.2599 C 0 0 0 0 0 0 -1.9357 -16.1439 2.4879 H 0 0 0 0 0 0 0.4383 -16.1330 1.7568 H 0 0 0 0 0 0 1.7250 -14.0207 1.7259 H 0 0 0 0 0 0 -1.7685 -11.9025 3.1772 H 0 0 0 0 0 0 -3.0310 -14.0305 3.1980 H 0 0 0 0 0 0 1.8994 -11.7145 2.6086 H 0 0 0 0 0 0 0.4988 -10.8809 3.2378 H 0 0 0 0 0 0 -0.3735 -10.5914 0.8529 H 0 0 0 0 0 0 1.0129 -11.4794 0.2776 H 0 0 0 0 0 0 0.7489 -8.9033 -0.9473 H 0 0 0 0 0 0 2.1510 -9.9494 -1.0118 H 0 0 0 0 0 0 2.7714 -7.6185 -1.5858 H 0 0 0 0 0 0 3.6253 -8.1933 -0.1832 H 0 0 0 0 0 0 1.1812 -6.3564 -0.2245 H 0 0 0 0 0 0 2.7081 -7.3573 2.2395 H 0 0 0 0 0 0 1.2961 -6.3395 2.2512 H 0 0 0 0 0 0 -0.1125 -8.1582 1.3495 H 0 0 0 0 0 0 0.7348 -8.6957 2.7803 H 0 0 0 0 0 0 4.6561 -3.3952 -0.2479 H 0 0 0 0 0 0 4.0036 -1.0456 -0.5027 H 0 0 0 0 0 0 -0.1246 -2.1165 0.2378 H 0 0 0 0 0 0 0.5227 -4.4639 0.4865 H 0 0 0 0 0 0 -0.2334 -0.2347 -1.5528 H 0 0 0 0 0 0 -0.2503 2.5359 -1.3036 H 0 0 0 0 0 0 3.0314 0.9573 0.8825 H 0 0 0 0 0 0 1.4642 -9.5240 0.9547 N 0 3 0 0 0 0 2.3752 -9.7275 1.3457 H 0 0 0 0 0 0 1.4939 2.1165 -0.1020 N 0 3 0 0 0 0 1.7534 3.0620 0.1669 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 53 1 0 0 0 25 50 1 0 0 0 25 53 2 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC03801607 > 129.774 > 5.62409e-05 > 1 > ZINC03801607-1662 $$$$ ZINC03801608 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.1407 2.8072 -3.6031 C 0 0 0 0 0 0 -1.1231 3.5560 -2.9822 C 0 0 0 0 0 0 -0.4276 3.0234 -1.8797 C 0 0 0 0 0 0 -0.7495 1.7375 -1.3941 C 0 0 0 0 0 0 -1.7685 0.9881 -2.0209 C 0 0 0 0 0 0 -2.4622 1.5235 -3.1232 C 0 0 0 0 0 0 -0.0127 1.1686 -0.2001 C 0 0 0 0 0 0 -0.7440 1.5031 1.1137 C 0 0 0 0 0 0 -0.1192 -0.4639 2.5025 C 0 0 0 0 0 0 0.6980 -0.9418 3.7180 C 0 0 0 0 0 0 0.2640 -0.2232 5.0121 C 0 0 0 0 0 0 0.3584 1.2989 4.7780 C 0 0 0 0 0 0 -0.4601 1.7358 3.5519 C 0 0 0 0 0 0 1.0528 -0.6732 6.2699 C 0 0 2 0 0 0 2.0885 -0.3353 6.1942 H 0 0 0 0 0 0 1.0471 -2.1837 6.4653 C 0 0 0 0 0 0 -0.1287 -2.8413 6.8915 C 0 0 0 0 0 0 -0.1403 -4.2409 7.0610 C 0 0 0 0 0 0 1.0185 -4.9986 6.8036 C 0 0 0 0 0 0 2.2002 -4.3413 6.3980 C 0 0 0 0 0 0 2.2154 -2.9412 6.2281 C 0 0 0 0 0 0 0.9725 -6.3959 6.9501 N 0 0 0 0 0 0 0.3884 -7.2162 7.9091 C 0 0 0 0 0 0 0.6593 -8.5049 7.5041 C 0 0 0 0 0 0 1.3829 -8.4767 6.3109 N 0 0 0 0 0 0 1.5361 -7.1929 6.0333 C 0 0 0 0 0 0 0.4724 -0.0209 7.3726 O 0 0 0 0 0 0 -2.6713 3.2157 -4.4521 H 0 0 0 0 0 0 -0.8752 4.5389 -3.3583 H 0 0 0 0 0 0 0.3538 3.6124 -1.4213 H 0 0 0 0 0 0 -2.0269 -0.0014 -1.6718 H 0 0 0 0 0 0 -3.2401 0.9494 -3.6072 H 0 0 0 0 0 0 0.0812 0.0925 -0.3477 H 0 0 0 0 0 0 1.0025 1.5690 -0.1920 H 0 0 0 0 0 0 -0.8426 2.5893 1.1684 H 0 0 0 0 0 0 -1.7623 1.1094 1.0942 H 0 0 0 0 0 0 -1.1645 -0.7566 2.6235 H 0 0 0 0 0 0 0.2447 -0.9811 1.6143 H 0 0 0 0 0 0 1.7636 -0.7836 3.5429 H 0 0 0 0 0 0 0.5670 -2.0203 3.8220 H 0 0 0 0 0 0 -0.7854 -0.4722 5.1855 H 0 0 0 0 0 0 1.4018 1.5975 4.6648 H 0 0 0 0 0 0 -0.0108 1.8360 5.6542 H 0 0 0 0 0 0 -0.3429 2.8125 3.4139 H 0 0 0 0 0 0 -1.5228 1.5596 3.7328 H 0 0 0 0 0 0 -1.0267 -2.2741 7.0930 H 0 0 0 0 0 0 -1.0397 -4.7471 7.3790 H 0 0 0 0 0 0 3.0970 -4.9177 6.2248 H 0 0 0 0 0 0 3.1321 -2.4598 5.9190 H 0 0 0 0 0 0 -0.1469 -6.8535 8.7764 H 0 0 0 0 0 0 0.3888 -9.4420 7.9702 H 0 0 0 0 0 0 2.0545 -6.8503 5.1481 H 0 0 0 0 0 0 0.9476 -0.2596 8.1579 H 0 0 0 0 0 0 -0.0303 1.0129 2.3242 N 0 3 0 0 0 0 0.9450 1.2431 2.1919 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03801608 > 14_R_27_16_11_15 > 48.8295 > 6.62291e-05 > 1 > 14_R_27_16_11_15 > 14_R_27_16_11_15 > ZINC03801608-1663 $$$$ ZINC03801608 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.1603 3.0973 -3.6061 C 0 0 0 0 0 0 -1.1941 3.8548 -2.9176 C 0 0 0 0 0 0 -0.4936 3.2888 -1.8352 C 0 0 0 0 0 0 -0.7589 1.9605 -1.4374 C 0 0 0 0 0 0 -1.7266 1.2027 -2.1319 C 0 0 0 0 0 0 -2.4254 1.7717 -3.2140 C 0 0 0 0 0 0 -0.0169 1.3553 -0.2650 C 0 0 0 0 0 0 -0.7892 1.5698 1.0504 C 0 0 0 0 0 0 -0.0981 -0.4516 2.3292 C 0 0 0 0 0 0 0.7160 -0.9710 3.5325 C 0 0 0 0 0 0 0.2285 -0.3565 4.8596 C 0 0 0 0 0 0 0.2505 1.1822 4.7163 C 0 0 0 0 0 0 -0.5645 1.6587 3.5032 C 0 0 0 0 0 0 1.0336 -0.8380 6.0966 C 0 0 2 0 0 0 2.0663 -0.4932 6.0131 H 0 0 0 0 0 0 1.0372 -2.3517 6.2849 C 0 0 0 0 0 0 -0.1362 -3.0165 6.7021 C 0 0 0 0 0 0 -0.1207 -4.4011 6.9632 C 0 0 0 0 0 0 1.0731 -5.1405 6.8123 C 0 0 0 0 0 0 2.2431 -4.4819 6.3705 C 0 0 0 0 0 0 2.2240 -3.0958 6.1092 C 0 0 0 0 0 0 1.0985 -6.5210 7.1308 N 0 0 0 0 0 0 0.5005 -7.0920 8.2318 C 0 0 0 0 0 0 0.7580 -8.4387 8.1848 C 0 0 0 0 0 0 1.7113 -7.4838 6.4208 C 0 0 0 0 0 0 0.4708 -0.2072 7.2211 O 0 0 0 0 0 0 -2.6946 3.5323 -4.4397 H 0 0 0 0 0 0 -0.9895 4.8706 -3.2267 H 0 0 0 0 0 0 0.2479 3.8867 -1.3245 H 0 0 0 0 0 0 -1.9418 0.1818 -1.8513 H 0 0 0 0 0 0 -3.1642 1.1925 -3.7506 H 0 0 0 0 0 0 0.1351 0.2968 -0.4772 H 0 0 0 0 0 0 0.9758 1.8053 -0.2099 H 0 0 0 0 0 0 -0.9410 2.6446 1.1708 H 0 0 0 0 0 0 -1.7870 1.1315 0.9827 H 0 0 0 0 0 0 -1.1312 -0.7973 2.4069 H 0 0 0 0 0 0 0.3069 -0.8930 1.4183 H 0 0 0 0 0 0 1.7759 -0.7530 3.3899 H 0 0 0 0 0 0 0.6351 -2.0585 3.5729 H 0 0 0 0 0 0 -0.8093 -0.6630 5.0072 H 0 0 0 0 0 0 1.2797 1.5375 4.6441 H 0 0 0 0 0 0 -0.1617 1.6510 5.6121 H 0 0 0 0 0 0 -0.4956 2.7464 3.4358 H 0 0 0 0 0 0 -1.6211 1.4230 3.6487 H 0 0 0 0 0 0 -1.0473 -2.4528 6.8540 H 0 0 0 0 0 0 -1.0312 -4.8805 7.2945 H 0 0 0 0 0 0 3.1748 -5.0194 6.2638 H 0 0 0 0 0 0 3.1366 -2.6015 5.8054 H 0 0 0 0 0 0 -0.0481 -6.5110 8.9649 H 0 0 0 0 0 0 0.4729 -9.2401 8.8580 H 0 0 0 0 0 0 2.2630 -7.3452 5.5046 H 0 0 0 0 0 0 0.9870 -0.4200 7.9872 H 0 0 0 0 0 0 -0.0763 1.0367 2.2435 N 0 3 0 0 0 0 0.8881 1.3243 2.1470 H 0 0 0 0 0 0 1.5049 -8.6459 7.0560 N 0 3 0 0 0 0 1.8534 -9.5502 6.7490 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 55 1 0 0 0 25 51 1 0 0 0 25 55 2 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03801608 > 14_R_26_16_11_15 > 110.257 > 8.97607e-05 > 1 > 14_R_26_16_11_15 > 14_R_26_16_11_15 > ZINC03801608-1664 $$$$ ZINC03801766 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.6587 3.2204 5.9096 C 0 0 0 0 0 0 -2.3308 2.6309 5.4633 C 0 0 0 0 0 0 -2.1107 2.3356 4.1016 C 0 0 0 0 0 0 -0.8763 1.7503 3.7554 C 0 0 0 0 0 0 0.0726 1.4732 4.6669 N 0 0 0 0 0 0 -0.1297 1.7603 5.9555 N 0 0 0 0 0 0 -1.2877 2.3295 6.3780 C 0 0 0 0 0 0 -1.3698 2.5681 7.8354 C 0 0 0 0 0 0 -1.6375 3.8681 8.3237 C 0 0 0 0 0 0 -1.7557 4.1186 9.7045 C 0 0 0 0 0 0 -1.6046 3.0645 10.6227 C 0 0 0 0 0 0 -1.3234 1.7675 10.1571 C 0 0 0 0 0 0 -1.1956 1.5195 8.7767 C 0 0 0 0 0 0 -0.8955 0.2491 8.3742 O 0 0 0 0 0 0 -0.5446 1.4119 2.5035 N 0 0 0 0 0 0 -1.3358 1.5489 1.2951 C 0 0 0 0 0 0 -0.5999 0.9752 0.0707 C 0 0 0 0 0 0 -0.9171 0.2450 -2.2940 C 0 0 1 0 0 0 -0.5199 -0.7177 -1.9654 H 0 0 0 0 0 0 -2.1084 0.0067 -3.2528 C 0 0 0 0 0 0 -2.7076 1.3369 -3.7685 C 0 0 0 0 0 0 -2.7816 2.4186 -2.6643 C 0 0 0 0 0 0 -1.5200 2.4116 -1.7682 C 0 0 2 0 0 0 -1.6039 3.2016 -1.0203 H 0 0 0 0 0 0 -0.2323 2.5615 -2.6020 C 0 0 0 0 0 0 0.1735 1.1165 -2.9461 C 0 0 0 0 0 0 -3.5700 4.2971 6.0552 H 0 0 0 0 0 0 -4.4393 3.0417 5.1700 H 0 0 0 0 0 0 -3.9881 2.7723 6.8483 H 0 0 0 0 0 0 -2.8688 2.5442 3.3643 H 0 0 0 0 0 0 -1.7511 4.6871 7.6294 H 0 0 0 0 0 0 -1.9611 5.1184 10.0604 H 0 0 0 0 0 0 -1.6944 3.2493 11.6837 H 0 0 0 0 0 0 -1.1947 0.9591 10.8626 H 0 0 0 0 0 0 -0.4909 0.2415 7.5147 H 0 0 0 0 0 0 0.3871 1.0178 2.4661 H 0 0 0 0 0 0 -1.5618 2.6073 1.1579 H 0 0 0 0 0 0 -2.2861 1.0329 1.4444 H 0 0 0 0 0 0 -0.3749 -0.0749 0.2672 H 0 0 0 0 0 0 0.3599 1.4760 -0.0689 H 0 0 0 0 0 0 -1.7964 -0.6070 -4.1004 H 0 0 0 0 0 0 -2.8821 -0.5698 -2.7425 H 0 0 0 0 0 0 -3.6928 1.1688 -4.2072 H 0 0 0 0 0 0 -2.0897 1.7090 -4.5878 H 0 0 0 0 0 0 -3.6701 2.2562 -2.0514 H 0 0 0 0 0 0 -2.9163 3.4004 -3.1227 H 0 0 0 0 0 0 0.5541 3.0405 -2.0161 H 0 0 0 0 0 0 -0.3814 3.1764 -3.4916 H 0 0 0 0 0 0 1.1521 0.8925 -2.5179 H 0 0 0 0 0 0 0.2527 0.9492 -4.0220 H 0 0 0 0 0 0 -1.4174 1.0625 -1.1673 N 0 3 0 0 0 0 -2.3430 0.7338 -0.9312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 18 51 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 51 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03801766 > 18_S_51_26_20_19 > 23_R_51_25_22_24 > 87.1493 > 7.4913e-05 > 1 > 18_S_51_26_20_19 > 23_R_51_25_22_24 > 18_S_51_26_20_19 > 23_R_51_25_22_24 > ZINC03801766-1665 $$$$ ZINC03801920 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.4468 -4.3280 -1.9540 C 0 0 0 0 0 0 2.2020 -2.8325 -3.4524 C 0 0 0 0 0 0 2.4113 -2.2882 -1.0344 C 0 0 0 0 0 0 2.3511 -0.7552 -1.1497 C 0 0 0 0 0 0 1.9378 -0.0689 0.1671 C 0 0 0 0 0 0 1.9984 1.3864 0.0569 N 0 0 0 0 0 0 0.9203 2.1874 -0.1570 C 0 0 0 0 0 0 -0.2566 1.6897 -0.7536 C 0 0 0 0 0 0 -1.3413 2.5639 -0.9440 C 0 0 0 0 0 0 -1.3165 3.8581 -0.5858 N 0 0 0 0 0 0 -0.1997 4.3349 -0.0071 C 0 0 0 0 0 0 0.9346 3.5418 0.2292 C 0 0 0 0 0 0 3.2829 1.9331 -0.0665 N 0 0 0 0 0 0 3.7927 2.6068 -1.1847 C 0 0 0 0 0 0 3.1756 2.9370 -2.4108 C 0 0 0 0 0 0 3.8992 3.6157 -3.4083 C 0 0 0 0 0 0 5.2445 3.9600 -3.1861 C 0 0 0 0 0 0 5.8654 3.6253 -1.9677 C 0 0 0 0 0 0 5.1568 2.9453 -0.9503 C 0 0 0 0 0 0 5.4829 2.4692 0.3645 C 0 0 0 0 0 0 4.3041 1.8631 0.8880 C 0 0 0 0 0 0 4.2970 1.3258 2.1931 C 0 0 0 0 0 0 5.4622 1.3619 2.9808 C 0 0 0 0 0 0 6.6372 1.9399 2.4676 C 0 0 0 0 0 0 6.6435 2.4909 1.1722 C 0 0 0 0 0 0 2.5861 -4.9596 -1.7259 H 0 0 0 0 0 0 3.9616 -4.7587 -2.8147 H 0 0 0 0 0 0 4.1355 -4.3780 -1.1087 H 0 0 0 0 0 0 2.0219 -1.7953 -3.7369 H 0 0 0 0 0 0 2.7003 -3.3087 -4.2986 H 0 0 0 0 0 0 1.2347 -3.3198 -3.3169 H 0 0 0 0 0 0 3.0069 -2.5362 -0.1533 H 0 0 0 0 0 0 1.4152 -2.6986 -0.8566 H 0 0 0 0 0 0 1.6604 -0.4507 -1.9363 H 0 0 0 0 0 0 3.3344 -0.3844 -1.4447 H 0 0 0 0 0 0 2.5971 -0.3930 0.9713 H 0 0 0 0 0 0 0.9365 -0.3784 0.4697 H 0 0 0 0 0 0 -0.3540 0.6670 -1.0756 H 0 0 0 0 0 0 -2.2536 2.2117 -1.4024 H 0 0 0 0 0 0 -0.2102 5.3770 0.2764 H 0 0 0 0 0 0 1.7998 3.9842 0.7019 H 0 0 0 0 0 0 2.1410 2.6839 -2.5856 H 0 0 0 0 0 0 3.4211 3.8820 -4.3403 H 0 0 0 0 0 0 5.8009 4.4886 -3.9473 H 0 0 0 0 0 0 6.8978 3.8979 -1.8030 H 0 0 0 0 0 0 3.3915 0.9054 2.6032 H 0 0 0 0 0 0 5.4530 0.9588 3.9836 H 0 0 0 0 0 0 7.5316 1.9764 3.0735 H 0 0 0 0 0 0 7.5452 2.9489 0.7923 H 0 0 0 0 0 0 3.0326 -2.9295 -2.2255 N 0 3 0 0 0 0 3.8877 -2.4200 -2.4126 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03801920 > 8.67009 > 6.07076e-05 > 1 > ZINC03801920-1666 $$$$ ZINC03802120 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.7537 -7.7576 4.1932 C 0 0 0 0 0 0 -3.7971 -6.8204 4.1160 C 0 0 0 0 0 0 -4.2224 -6.3492 2.8610 C 0 0 0 0 0 0 -3.6150 -6.8098 1.6682 C 0 0 0 0 0 0 -2.5745 -7.7746 1.7420 C 0 0 0 0 0 0 -2.1476 -8.2257 3.0130 C 0 0 0 0 0 0 -1.8551 -8.3035 0.5254 C 0 0 0 0 0 0 -0.6646 -8.5975 0.5973 O 0 0 0 0 0 0 -2.5200 -8.5342 -0.6171 N 0 0 0 0 0 0 -3.8623 -8.2359 -0.9732 C 0 0 0 0 0 0 -4.4760 -9.0260 -1.9642 C 0 0 0 0 0 0 -5.7740 -8.7034 -2.3888 C 0 0 0 0 0 0 -6.4059 -7.5886 -1.8164 C 0 0 0 0 0 0 -5.8217 -6.8127 -0.8834 N 0 0 0 0 0 0 -4.5849 -7.1351 -0.4538 C 0 0 0 0 0 0 -4.0403 -6.3298 0.4795 N 0 0 0 0 0 0 -4.1221 -4.8797 0.2806 C 0 0 0 0 0 0 -2.7614 -4.1856 0.4762 C 0 0 0 0 0 0 -2.8205 -2.6776 0.1984 C 0 0 0 0 0 0 -1.4545 -2.0005 0.3876 C 0 0 0 0 0 0 -1.4965 -0.4909 0.1077 C 0 0 0 0 0 0 -0.1187 0.1732 0.2961 C 0 0 0 0 0 0 -0.3089 2.0794 -1.2922 C 0 0 0 0 0 0 -0.4611 3.6070 -1.4026 C 0 0 0 0 0 0 0.7136 4.3319 -0.7329 C 0 0 0 0 0 0 0.8728 3.8530 0.7159 C 0 0 0 0 0 0 0.9992 2.3206 0.7831 C 0 0 0 0 0 0 -2.4204 -8.1227 5.1546 H 0 0 0 0 0 0 -4.2749 -6.4665 5.0181 H 0 0 0 0 0 0 -5.0361 -5.6406 2.8218 H 0 0 0 0 0 0 -1.3442 -8.9463 3.0826 H 0 0 0 0 0 0 -1.9698 -9.0212 -1.3056 H 0 0 0 0 0 0 -3.9603 -9.8694 -2.3998 H 0 0 0 0 0 0 -6.2764 -9.2933 -3.1410 H 0 0 0 0 0 0 -7.4019 -7.3050 -2.1229 H 0 0 0 0 0 0 -4.8744 -4.4573 0.9465 H 0 0 0 0 0 0 -4.4720 -4.6686 -0.7314 H 0 0 0 0 0 0 -2.0281 -4.6505 -0.1848 H 0 0 0 0 0 0 -2.4048 -4.3499 1.4940 H 0 0 0 0 0 0 -3.5570 -2.2199 0.8607 H 0 0 0 0 0 0 -3.1769 -2.5150 -0.8201 H 0 0 0 0 0 0 -0.7263 -2.4769 -0.2714 H 0 0 0 0 0 0 -1.1065 -2.1787 1.4067 H 0 0 0 0 0 0 -2.2277 -0.0289 0.7733 H 0 0 0 0 0 0 -1.8631 -0.3420 -0.9083 H 0 0 0 0 0 0 0.6146 -0.2617 -0.3861 H 0 0 0 0 0 0 0.2286 -0.0630 1.3040 H 0 0 0 0 0 0 0.5571 1.7502 -1.8702 H 0 0 0 0 0 0 -1.1814 1.6103 -1.7473 H 0 0 0 0 0 0 -1.4003 3.9253 -0.9465 H 0 0 0 0 0 0 -0.5234 3.8996 -2.4527 H 0 0 0 0 0 0 0.5556 5.4119 -0.7588 H 0 0 0 0 0 0 1.6335 4.1455 -1.2905 H 0 0 0 0 0 0 0.0213 4.1872 1.3114 H 0 0 0 0 0 0 1.7532 4.3190 1.1630 H 0 0 0 0 0 0 1.0658 2.0175 1.8298 H 0 0 0 0 0 0 1.9283 2.0018 0.3059 H 0 0 0 0 0 0 -0.1588 1.6510 0.1278 N 0 3 0 0 0 0 -0.9801 1.9739 0.6206 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03802120 > 22.6376 > 8.9346e-05 > 1 > ZINC03802120-1667 $$$$ ZINC03802200 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.2772 0.0747 -9.1884 C 0 0 0 0 0 0 -1.2411 0.8756 -8.6717 C 0 0 0 0 0 0 -0.6768 0.5761 -7.4168 C 0 0 0 0 0 0 -1.1488 -0.5274 -6.6737 C 0 0 0 0 0 0 -2.1859 -1.3301 -7.1960 C 0 0 0 0 0 0 -2.7483 -1.0281 -8.4512 C 0 0 0 0 0 0 -0.5526 -0.8419 -5.3180 C 0 0 0 0 0 0 -1.2841 -0.0767 -4.1991 C 0 0 0 0 0 0 -1.7573 -0.0578 -1.7798 C 0 0 0 0 0 0 -1.2579 -0.4781 -0.3858 C 0 0 0 0 0 0 0.1278 0.1151 -0.0092 C 0 0 0 0 0 0 0.0201 1.6456 0.2309 C 0 0 0 0 0 0 1.3465 2.3156 0.6272 C 0 0 0 0 0 0 2.2038 1.4898 1.5711 C 0 0 0 0 0 0 3.3489 2.0857 2.1402 C 0 0 0 0 0 0 4.1785 1.3507 3.0072 C 0 0 0 0 0 0 3.8680 0.0130 3.3104 C 0 0 0 0 0 0 2.7274 -0.5882 2.7463 C 0 0 0 0 0 0 1.8913 0.1412 1.8731 C 0 0 0 0 0 0 0.6583 -0.5410 1.3023 C 0 0 1 0 0 0 0.9106 -1.5868 1.1161 H 0 0 0 0 0 0 -0.3716 -0.5407 2.2623 O 0 0 0 0 0 0 1.0899 -0.2247 -1.1784 C 0 0 0 0 0 0 0.5588 0.2143 -2.5546 C 0 0 0 0 0 0 -2.7072 0.3033 -10.1538 H 0 0 0 0 0 0 -0.8781 1.7179 -9.2442 H 0 0 0 0 0 0 0.1213 1.1999 -7.0404 H 0 0 0 0 0 0 -2.5582 -2.1843 -6.6486 H 0 0 0 0 0 0 -3.5399 -1.6442 -8.8546 H 0 0 0 0 0 0 0.5077 -0.5903 -5.3528 H 0 0 0 0 0 0 -0.6089 -1.9190 -5.1518 H 0 0 0 0 0 0 -2.3418 -0.3423 -4.2551 H 0 0 0 0 0 0 -1.2341 0.9995 -4.3769 H 0 0 0 0 0 0 -2.7017 -0.5677 -1.9793 H 0 0 0 0 0 0 -1.9793 1.0104 -1.8002 H 0 0 0 0 0 0 -1.2124 -1.5672 -0.3310 H 0 0 0 0 0 0 -2.0070 -0.1853 0.3529 H 0 0 0 0 0 0 -0.4066 2.1792 -0.6161 H 0 0 0 0 0 0 -0.6819 1.8070 1.0515 H 0 0 0 0 0 0 1.9403 2.5204 -0.2641 H 0 0 0 0 0 0 1.1445 3.2851 1.0858 H 0 0 0 0 0 0 3.5977 3.1136 1.9169 H 0 0 0 0 0 0 5.0524 1.8146 3.4427 H 0 0 0 0 0 0 4.5040 -0.5492 3.9798 H 0 0 0 0 0 0 2.4980 -1.6152 2.9925 H 0 0 0 0 0 0 0.0293 -0.6482 3.1146 H 0 0 0 0 0 0 2.0724 0.2193 -1.0100 H 0 0 0 0 0 0 1.2702 -1.3009 -1.1988 H 0 0 0 0 0 0 1.2840 -0.0834 -3.3121 H 0 0 0 0 0 0 0.4931 1.3025 -2.6068 H 0 0 0 0 0 0 -0.7699 -0.3929 -2.8394 N 0 3 0 0 0 0 -0.6545 -1.3965 -2.8021 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03802200 > 20_S_22_19_11_21 > 48.9027 > 7.16244e-05 > 1 > 20_S_22_19_11_21 > 20_S_22_19_11_21 > ZINC03802200-1668 $$$$ ZINC03803266 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.4738 5.6275 11.3546 C 0 0 0 0 0 0 -4.0973 4.6692 12.2827 N 0 0 0 0 0 0 -4.2027 5.0025 13.6068 C 0 0 0 0 0 0 -3.7805 6.0683 14.0550 O 0 0 0 0 0 0 -4.8446 4.0207 14.4782 C 0 0 0 0 0 0 -5.3025 2.8429 14.0209 C 0 0 0 0 0 0 -5.1791 2.4805 12.6155 C 0 0 0 0 0 0 -4.5660 3.4135 11.7500 C 0 0 0 0 0 0 -4.4325 3.0787 10.3789 C 0 0 0 0 0 0 -4.8944 1.8386 9.8889 C 0 0 0 0 0 0 -5.5128 0.9266 10.7676 C 0 0 0 0 0 0 -5.6523 1.2459 12.1306 C 0 0 0 0 0 0 -4.7571 1.5021 8.4153 C 0 0 0 0 0 0 -3.5520 2.0233 7.8651 O 0 0 0 0 0 0 -3.2780 1.7840 6.5378 C 0 0 0 0 0 0 -4.1481 1.1079 5.6488 C 0 0 0 0 0 0 -3.7730 0.9068 4.3075 C 0 0 0 0 0 0 -2.5333 1.3810 3.8406 C 0 0 0 0 0 0 -1.6561 2.0652 4.7103 C 0 0 0 0 0 0 -2.0407 2.2547 6.0576 C 0 0 0 0 0 0 -0.3121 2.5709 4.1774 C 0 0 2 0 0 0 0.5269 3.4513 5.1137 C 0 0 0 0 0 0 1.5020 4.1419 4.1562 C 0 0 0 0 0 0 -0.4881 3.5267 2.9886 C 0 0 0 0 0 0 1.5823 3.8901 1.6644 C 0 0 0 0 0 0 2.5709 4.9581 1.4331 C 0 0 0 0 0 0 3.3841 5.8507 1.2522 C 0 0 0 0 0 0 0.4940 1.5163 3.6519 O 0 0 0 0 0 0 0.7514 0.4114 4.5170 C 0 0 0 0 0 0 -4.1753 5.8933 10.5639 H 0 0 0 0 0 0 -3.1564 6.5661 11.8108 H 0 0 0 0 0 0 -2.5860 5.1864 10.9020 H 0 0 0 0 0 0 -4.9504 4.2610 15.5255 H 0 0 0 0 0 0 -5.7731 2.1399 14.6929 H 0 0 0 0 0 0 -3.9743 3.7590 9.6781 H 0 0 0 0 0 0 -5.8806 -0.0214 10.4024 H 0 0 0 0 0 0 -6.1232 0.5412 12.8010 H 0 0 0 0 0 0 -5.6207 1.9195 7.8955 H 0 0 0 0 0 0 -4.7801 0.4178 8.2934 H 0 0 0 0 0 0 -5.1068 0.7292 5.9711 H 0 0 0 0 0 0 -4.4397 0.3814 3.6377 H 0 0 0 0 0 0 -2.2553 1.2040 2.8112 H 0 0 0 0 0 0 -1.3928 2.7546 6.7613 H 0 0 0 0 0 0 1.0238 2.9083 5.9174 H 0 0 0 0 0 0 -0.1007 4.2145 5.5771 H 0 0 0 0 0 0 2.3892 3.5153 4.0427 H 0 0 0 0 0 0 1.8342 5.1097 4.5349 H 0 0 0 0 0 0 -1.2757 4.2481 3.2151 H 0 0 0 0 0 0 -0.7877 3.0095 2.0753 H 0 0 0 0 0 0 0.9550 3.8316 0.7734 H 0 0 0 0 0 0 2.0814 2.9274 1.7906 H 0 0 0 0 0 0 4.1048 6.6205 1.0720 H 0 0 0 0 0 0 -0.1588 -0.1346 4.7676 H 0 0 0 0 0 0 1.4166 -0.2897 4.0127 H 0 0 0 0 0 0 1.2393 0.7143 5.4429 H 0 0 0 0 0 0 0.7858 4.2786 2.8580 N 0 3 2 0 0 0 0.5440 5.2521 2.7293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 56 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 56 1 0 0 0 26 27 3 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03803266 > 21_R_28_24_19_22 > 56_S_24_25_23_57 > 70.3875 > 0.000104825 > 1 > 21_R_28_24_19_22 > 56_S_24_25_23_57 > 21_R_28_24_19_22 > 56_S_24_25_23_57 > ZINC03803266-1669 $$$$ ZINC03803333 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.5424 1.0951 8.1503 C 0 0 0 0 0 0 -4.6905 0.2238 7.2232 C 0 0 0 0 0 0 -4.6802 0.7945 5.9255 O 0 0 0 0 0 0 -3.9881 0.1887 4.9423 C 0 0 0 0 0 0 -3.3473 -0.8512 5.1001 O 0 0 0 0 0 0 -4.0759 0.9086 3.6369 C 0 0 0 0 0 0 -4.8157 2.1046 3.4894 C 0 0 0 0 0 0 -4.8738 2.7574 2.2435 C 0 0 0 0 0 0 -4.1983 2.2283 1.1254 C 0 0 0 0 0 0 -3.4553 1.0266 1.2566 C 0 0 0 0 0 0 -3.4013 0.3827 2.5124 C 0 0 0 0 0 0 -2.7061 0.3992 0.0865 C 0 0 0 0 0 0 -1.3852 1.0775 -0.2173 C 0 0 0 0 0 0 -0.6986 0.9191 -1.3592 C 0 0 0 0 0 0 -4.2762 2.9462 -0.1387 C 0 0 0 0 0 0 -4.2999 3.5412 -1.2039 C 0 0 0 0 0 0 -4.2822 4.2482 -2.4977 C 0 0 2 0 0 0 -4.1489 3.2592 -3.7021 C 0 0 0 0 0 0 -3.3615 5.1074 -5.0978 C 0 0 0 0 0 0 -3.2619 6.0942 -3.9064 C 0 0 0 0 0 0 -3.1254 5.2941 -2.5859 C 0 0 0 0 0 0 -1.7697 4.5479 -2.6776 C 0 0 0 0 0 0 -1.7537 3.6581 -3.9508 C 0 0 0 0 0 0 -5.4983 4.9421 -2.6570 O 0 0 0 0 0 0 -5.1408 2.1064 8.2177 H 0 0 0 0 0 0 -6.5696 1.1630 7.7913 H 0 0 0 0 0 0 -5.5679 0.6785 9.1573 H 0 0 0 0 0 0 -5.0962 -0.7882 7.1801 H 0 0 0 0 0 0 -3.6710 0.1527 7.6053 H 0 0 0 0 0 0 -5.3440 2.5345 4.3288 H 0 0 0 0 0 0 -5.4427 3.6722 2.1565 H 0 0 0 0 0 0 -2.8330 -0.5316 2.6198 H 0 0 0 0 0 0 -3.3368 0.3791 -0.8027 H 0 0 0 0 0 0 -2.4968 -0.6453 0.3225 H 0 0 0 0 0 0 -0.9801 1.7063 0.5645 H 0 0 0 0 0 0 -1.0641 0.2810 -2.1506 H 0 0 0 0 0 0 0.2486 1.4179 -1.5090 H 0 0 0 0 0 0 -3.9038 2.2482 -3.3679 H 0 0 0 0 0 0 -5.0930 3.1639 -4.2427 H 0 0 0 0 0 0 -4.3596 5.1503 -5.5389 H 0 0 0 0 0 0 -2.6633 5.3932 -5.8864 H 0 0 0 0 0 0 -4.1354 6.7487 -3.8830 H 0 0 0 0 0 0 -2.4053 6.7584 -4.0325 H 0 0 0 0 0 0 -3.1353 5.9728 -1.7301 H 0 0 0 0 0 0 -0.9457 5.2630 -2.7089 H 0 0 0 0 0 0 -1.5944 3.9428 -1.7862 H 0 0 0 0 0 0 -1.5122 2.6263 -3.6899 H 0 0 0 0 0 0 -0.9718 3.9913 -4.6361 H 0 0 0 0 0 0 -5.9350 4.9963 -1.8152 H 0 0 0 0 0 0 -3.0790 3.7185 -4.6330 N 0 3 0 0 0 0 -3.0717 3.1044 -5.4355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 3 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 50 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03803333 > 17_S_24_18_16_21 > 58.2337 > 7.76682e-05 > 1 > 17_S_24_18_16_21 > 17_S_24_18_16_21 > ZINC03803333-1670 $$$$ ZINC03803379 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 7.6037 4.3076 0.2105 C 0 0 0 0 0 0 6.6526 5.3543 0.1436 C 0 0 0 0 0 0 5.2688 5.0704 0.1313 C 0 0 0 0 0 0 4.8686 3.7231 0.1827 C 0 0 0 0 0 0 5.8062 2.6894 0.2372 C 0 0 0 0 0 0 7.1874 2.9582 0.2603 C 0 0 0 0 0 0 5.0771 1.4211 0.2724 C 0 0 0 0 0 0 3.7601 1.6877 0.2557 C 0 0 0 0 0 0 3.5379 3.1203 0.2024 C 0 0 0 0 0 0 2.3596 3.7728 0.1474 C 0 0 0 0 0 0 1.0090 3.1911 0.2322 C 0 0 0 0 0 0 0.7113 2.1484 1.1411 C 0 0 0 0 0 0 -0.5810 1.5936 1.2085 C 0 0 0 0 0 0 -1.5932 2.0764 0.3612 C 0 0 0 0 0 0 -1.3003 3.1147 -0.5379 C 0 0 0 0 0 0 -0.0006 3.6966 -0.6275 C 0 0 0 0 0 0 -0.0474 4.7171 -1.6413 C 0 0 0 0 0 0 -1.3285 4.7433 -2.1280 C 0 0 0 0 0 0 -2.0744 3.7820 -1.4657 N 0 0 0 0 0 0 -3.0547 3.6167 -1.6443 H 0 0 0 0 0 0 5.7452 0.0620 0.2795 C 0 0 0 0 0 0 6.3907 -0.2568 -1.0816 C 0 0 0 0 0 0 8.1869 -1.7978 -0.3133 C 0 0 0 0 0 0 8.7411 -3.2304 -0.4282 C 0 0 0 0 0 0 8.9789 -3.5243 -1.7973 O 0 0 0 0 0 0 7.7973 -3.4892 -2.5847 C 0 0 0 0 0 0 7.2158 -2.0639 -2.5417 C 0 0 0 0 0 0 8.6574 4.5479 0.2291 H 0 0 0 0 0 0 6.9867 6.3818 0.1096 H 0 0 0 0 0 0 4.5420 5.8686 0.0907 H 0 0 0 0 0 0 7.9160 2.1650 0.3229 H 0 0 0 0 0 0 2.9779 0.9431 0.2487 H 0 0 0 0 0 0 2.3804 4.8518 0.0957 H 0 0 0 0 0 0 1.4703 1.7882 1.8201 H 0 0 0 0 0 0 -0.7983 0.8072 1.9179 H 0 0 0 0 0 0 -2.5885 1.6607 0.4109 H 0 0 0 0 0 0 0.7784 5.3416 -1.9485 H 0 0 0 0 0 0 -1.7669 5.3727 -2.8920 H 0 0 0 0 0 0 6.4678 0.0501 1.0955 H 0 0 0 0 0 0 4.9864 -0.6862 0.5128 H 0 0 0 0 0 0 5.6206 -0.1563 -1.8495 H 0 0 0 0 0 0 7.1587 0.4786 -1.3288 H 0 0 0 0 0 0 8.9510 -1.0864 -0.6333 H 0 0 0 0 0 0 7.9780 -1.5834 0.7351 H 0 0 0 0 0 0 8.0518 -3.9587 0.0028 H 0 0 0 0 0 0 9.6794 -3.3175 0.1213 H 0 0 0 0 0 0 7.0763 -4.2244 -2.2229 H 0 0 0 0 0 0 8.0457 -3.7653 -3.6103 H 0 0 0 0 0 0 6.2906 -2.0316 -3.1200 H 0 0 0 0 0 0 7.9113 -1.3729 -3.0229 H 0 0 0 0 0 0 6.9629 -1.6277 -1.1430 N 0 3 0 0 0 0 6.2560 -2.2489 -0.7716 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03803379 > 74.977 > 6.26861e-05 > 1 > ZINC03803379-1671 $$$$ ZINC03803704 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.5175 2.5540 -2.0553 C 0 0 0 0 0 0 -3.5183 3.5718 -0.9313 C 0 0 0 0 0 0 -2.3971 3.7586 -0.0849 C 0 0 0 0 0 0 -2.5194 4.7546 0.9052 C 0 0 0 0 0 0 -3.7335 5.4653 0.9785 C 0 0 0 0 0 0 -4.7618 5.2300 0.1445 N 0 0 0 0 0 0 -4.6567 4.2940 -0.8021 N 0 0 0 0 0 0 -3.9731 6.4241 1.8828 N 0 0 0 0 0 0 -3.1179 6.8637 2.9692 C 0 0 0 0 0 0 -3.7783 7.9881 3.7887 C 0 0 0 0 0 0 -2.7581 7.5580 6.0147 C 0 0 0 0 0 0 -1.7468 8.0813 7.0503 C 0 0 0 0 0 0 -2.1300 9.4840 7.5401 C 0 0 0 0 0 0 -2.3041 10.4320 6.3464 C 0 0 0 0 0 0 -3.3042 9.8612 5.3253 C 0 0 0 0 0 0 -1.1553 2.9786 -0.2018 C 0 0 0 0 0 0 -1.1441 1.5915 0.0631 C 0 0 0 0 0 0 0.0475 0.8487 -0.0451 C 0 0 0 0 0 0 1.2443 1.4885 -0.4177 C 0 0 0 0 0 0 1.2463 2.8712 -0.6796 C 0 0 0 0 0 0 0.0525 3.6106 -0.5693 C 0 0 0 0 0 0 -3.6351 1.5480 -1.6539 H 0 0 0 0 0 0 -4.3351 2.7384 -2.7532 H 0 0 0 0 0 0 -2.5835 2.5980 -2.6156 H 0 0 0 0 0 0 -1.7016 4.9462 1.5806 H 0 0 0 0 0 0 -4.9091 6.7952 1.7781 H 0 0 0 0 0 0 -2.8987 5.9954 3.5920 H 0 0 0 0 0 0 -2.1715 7.2052 2.5458 H 0 0 0 0 0 0 -4.0188 8.8046 3.1045 H 0 0 0 0 0 0 -4.7274 7.6524 4.2120 H 0 0 0 0 0 0 -3.7300 7.4079 6.4896 H 0 0 0 0 0 0 -2.4275 6.5778 5.6702 H 0 0 0 0 0 0 -0.7436 8.1011 6.6206 H 0 0 0 0 0 0 -1.6960 7.3968 7.8994 H 0 0 0 0 0 0 -1.3670 9.8685 8.2199 H 0 0 0 0 0 0 -3.0556 9.4374 8.1172 H 0 0 0 0 0 0 -1.3379 10.6079 5.8699 H 0 0 0 0 0 0 -2.6470 11.4072 6.6979 H 0 0 0 0 0 0 -3.3661 10.5412 4.4734 H 0 0 0 0 0 0 -4.3031 9.8198 5.7650 H 0 0 0 0 0 0 -2.0558 1.0887 0.3530 H 0 0 0 0 0 0 0.0437 -0.2133 0.1562 H 0 0 0 0 0 0 2.1587 0.9185 -0.5051 H 0 0 0 0 0 0 2.1637 3.3628 -0.9706 H 0 0 0 0 0 0 0.0645 4.6700 -0.7811 H 0 0 0 0 0 0 -2.8976 8.5026 4.8698 N 0 3 0 0 0 0 -1.9795 8.6107 4.4611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03803704 > 40.7491 > 7.09245e-05 > 1 > ZINC03803704-1672 $$$$ ZINC03803719 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.6498 2.0687 7.8142 C 0 0 0 0 0 0 -1.3596 1.9923 6.3279 C 0 0 0 0 0 0 -2.2129 2.5843 5.3636 C 0 0 0 0 0 0 -1.8155 2.4615 4.0166 C 0 0 0 0 0 0 -0.6251 1.7599 3.7423 C 0 0 0 0 0 0 0.1347 1.2167 4.7097 N 0 0 0 0 0 0 -0.2267 1.3315 5.9901 N 0 0 0 0 0 0 -0.1512 1.5687 2.5041 N 0 0 0 0 0 0 -0.7386 1.9874 1.2454 C 0 0 0 0 0 0 0.0973 1.5106 0.0446 C 0 0 0 0 0 0 0.0401 1.1908 -2.4292 C 0 0 1 0 0 0 0.2763 0.1456 -2.2187 H 0 0 0 0 0 0 -1.0220 1.2591 -3.5529 C 0 0 0 0 0 0 -1.3894 2.7192 -3.9101 C 0 0 0 0 0 0 -1.4982 3.6237 -2.6591 C 0 0 0 0 0 0 -0.3854 3.3151 -1.6290 C 0 0 2 0 0 0 -0.4859 3.9885 -0.7764 H 0 0 0 0 0 0 1.0163 3.4154 -2.2623 C 0 0 0 0 0 0 1.3027 1.9971 -2.7891 C 0 0 0 0 0 0 -3.4519 3.2983 5.7085 C 0 0 0 0 0 0 -4.5480 2.6129 6.2769 C 0 0 0 0 0 0 -5.7346 3.2986 6.6014 C 0 0 0 0 0 0 -5.8379 4.6807 6.3573 C 0 0 0 0 0 0 -4.7538 5.3735 5.7871 C 0 0 0 0 0 0 -3.5692 4.6837 5.4630 C 0 0 0 0 0 0 -2.4523 1.3807 8.0782 H 0 0 0 0 0 0 -0.7693 1.8039 8.4009 H 0 0 0 0 0 0 -1.9493 3.0777 8.0978 H 0 0 0 0 0 0 -2.4209 2.8906 3.2350 H 0 0 0 0 0 0 0.7163 1.0474 2.5225 H 0 0 0 0 0 0 -0.8235 3.0750 1.2584 H 0 0 0 0 0 0 -1.7521 1.5858 1.1876 H 0 0 0 0 0 0 0.1737 0.4225 0.0907 H 0 0 0 0 0 0 1.1167 1.8954 0.1101 H 0 0 0 0 0 0 -0.6635 0.7430 -4.4459 H 0 0 0 0 0 0 -1.9200 0.7210 -3.2439 H 0 0 0 0 0 0 -2.3149 2.7511 -4.4878 H 0 0 0 0 0 0 -0.6236 3.1242 -4.5743 H 0 0 0 0 0 0 -2.4772 3.4909 -2.1951 H 0 0 0 0 0 0 -1.4559 4.6722 -2.9611 H 0 0 0 0 0 0 1.7600 3.6926 -1.5130 H 0 0 0 0 0 0 1.0647 4.1708 -3.0489 H 0 0 0 0 0 0 2.1793 1.5836 -2.2871 H 0 0 0 0 0 0 1.5150 1.9836 -3.8598 H 0 0 0 0 0 0 -4.4825 1.5509 6.4665 H 0 0 0 0 0 0 -6.5659 2.7646 7.0397 H 0 0 0 0 0 0 -6.7467 5.2088 6.6100 H 0 0 0 0 0 0 -4.8302 6.4358 5.6037 H 0 0 0 0 0 0 -2.7404 5.2277 5.0335 H 0 0 0 0 0 0 -0.5206 1.8898 -1.2525 N 0 3 0 0 0 0 -1.5013 1.6560 -1.1887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 11 50 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03803719 > 11_S_50_19_13_12 > 16_R_50_18_15_17 > 67.0778 > 6.39493e-05 > 1 > 11_S_50_19_13_12 > 16_R_50_18_15_17 > 11_S_50_19_13_12 > 16_R_50_18_15_17 > ZINC03803719-1673 $$$$ ZINC03803752 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.9597 -2.9964 2.2423 C 0 0 0 0 0 0 1.3661 -2.1376 1.1196 N 0 0 0 0 0 0 1.1564 -0.6826 1.2820 C 0 0 0 0 0 0 0.1493 -0.1140 0.2533 C 0 0 0 0 0 0 -0.0048 1.4097 0.3911 C 0 0 0 0 0 0 2.2383 1.6222 1.3756 C 0 0 0 0 0 0 2.4858 0.1096 1.2663 C 0 0 0 0 0 0 1.2557 3.5500 0.1007 C 0 0 0 0 0 0 0.7146 4.3637 1.2866 C 0 0 2 0 0 0 -0.1122 3.8928 1.8190 H 0 0 0 0 0 0 0.3853 5.9204 1.0515 C 0 0 0 0 0 0 1.4589 6.2136 2.0588 C 0 0 0 0 0 0 1.7589 4.8362 2.2806 C 0 0 0 0 0 0 2.7230 4.4148 3.2046 C 0 0 0 0 0 0 3.3906 5.4721 3.8821 C 0 0 0 0 0 0 3.0900 6.8512 3.6448 C 0 0 0 0 0 0 2.0971 7.2647 2.7167 C 0 0 0 0 0 0 1.9260 -2.6859 -0.0488 C 0 0 0 0 0 0 2.2926 -2.0409 -1.0327 O 0 0 0 0 0 0 2.0124 -4.0197 0.0433 O 0 0 0 0 0 0 2.5520 -4.7638 -1.0368 C 0 0 0 0 0 0 2.5130 -6.2569 -0.7738 C 0 0 0 0 0 0 2.8737 -6.7690 0.4911 C 0 0 0 0 0 0 2.8514 -8.1579 0.7258 C 0 0 0 0 0 0 2.4740 -9.0401 -0.3048 C 0 0 0 0 0 0 2.1213 -8.5338 -1.5707 C 0 0 0 0 0 0 2.1433 -7.1449 -1.8057 C 0 0 0 0 0 0 0.2069 -3.7172 1.9180 H 0 0 0 0 0 0 1.8153 -3.5573 2.6223 H 0 0 0 0 0 0 0.5359 -2.4521 3.0855 H 0 0 0 0 0 0 0.7141 -0.5042 2.2631 H 0 0 0 0 0 0 -0.8216 -0.5960 0.3841 H 0 0 0 0 0 0 0.4559 -0.3402 -0.7683 H 0 0 0 0 0 0 -0.6661 1.7741 -0.3970 H 0 0 0 0 0 0 -0.4860 1.6481 1.3412 H 0 0 0 0 0 0 1.7997 1.8460 2.3486 H 0 0 0 0 0 0 3.1896 2.1534 1.3106 H 0 0 0 0 0 0 3.1200 -0.2199 2.0917 H 0 0 0 0 0 0 3.0566 -0.0857 0.3581 H 0 0 0 0 0 0 2.2404 3.9215 -0.1899 H 0 0 0 0 0 0 0.6219 3.7281 -0.7694 H 0 0 0 0 0 0 0.6353 6.3049 0.0618 H 0 0 0 0 0 0 -0.6010 6.2366 1.3941 H 0 0 0 0 0 0 2.9559 3.3854 3.4241 H 0 0 0 0 0 0 4.1488 5.2294 4.6136 H 0 0 0 0 0 0 3.6304 7.6062 4.1988 H 0 0 0 0 0 0 1.8559 8.3042 2.5427 H 0 0 0 0 0 0 1.9938 -4.5432 -1.9480 H 0 0 0 0 0 0 3.5870 -4.4649 -1.2091 H 0 0 0 0 0 0 3.1674 -6.0982 1.2854 H 0 0 0 0 0 0 3.1256 -8.5482 1.6955 H 0 0 0 0 0 0 2.4580 -10.1060 -0.1255 H 0 0 0 0 0 0 1.8358 -9.2126 -2.3618 H 0 0 0 0 0 0 1.8748 -6.7666 -2.7816 H 0 0 0 0 0 0 1.3221 2.0750 0.3008 N 0 3 0 0 0 0 1.7340 1.7231 -0.5540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 55 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 55 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03803752 > 9_R_8_13_11_10 > 140.833 > 9.81192e-05 > 1 > 9_R_8_13_11_10 > 9_R_8_13_11_10 > ZINC03803752-1674 $$$$ ZINC03803913 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.7259 2.3393 0.5868 C 0 0 0 0 0 0 -2.5145 1.6877 0.2310 O 0 0 0 0 0 0 -1.3572 2.4372 0.1966 C 0 0 0 0 0 0 -1.3056 3.8282 0.4634 C 0 0 0 0 0 0 -0.0798 4.5188 0.4062 C 0 0 0 0 0 0 1.1044 3.8315 0.0824 C 0 0 0 0 0 0 1.0686 2.4497 -0.1855 C 0 0 0 0 0 0 -0.1569 1.7654 -0.1267 C 0 0 0 0 0 0 -0.1561 0.2877 -0.4135 C 0 0 0 0 0 0 1.1589 -0.2617 -0.7497 N 0 0 0 0 0 0 2.3563 0.4763 -0.7985 C 0 0 0 0 0 0 3.4479 -0.0098 -1.0962 O 0 0 0 0 0 0 2.2401 1.8059 -0.5015 O 0 0 0 0 0 0 1.1823 -1.6978 -1.0454 C 0 0 0 0 0 0 1.1849 -1.9610 -2.5653 C 0 0 0 0 0 0 1.3580 -3.4440 -2.9493 C 0 0 0 0 0 0 2.7679 -3.9727 -2.6124 C 0 0 0 0 0 0 2.9699 -5.4236 -3.0813 C 0 0 0 0 0 0 1.3218 -5.1075 -4.8824 C 0 0 0 0 0 0 1.0951 -3.6480 -4.4528 C 0 0 0 0 0 0 2.9911 -6.9168 -5.0707 C 0 0 0 0 0 0 4.4833 -7.1868 -5.0759 C 0 0 0 0 0 0 5.3010 -6.6140 -6.0750 C 0 0 0 0 0 0 6.6895 -6.8483 -6.0703 C 0 0 0 0 0 0 7.2651 -7.6567 -5.0721 C 0 0 0 0 0 0 6.4524 -8.2368 -4.0801 C 0 0 0 0 0 0 5.0636 -8.0052 -4.0817 C 0 0 0 0 0 0 -4.5395 1.6140 0.5835 H 0 0 0 0 0 0 -3.6702 2.7663 1.5892 H 0 0 0 0 0 0 -3.9817 3.1235 -0.1270 H 0 0 0 0 0 0 -2.1918 4.3911 0.7151 H 0 0 0 0 0 0 -0.0480 5.5792 0.6118 H 0 0 0 0 0 0 2.0428 4.3660 0.0401 H 0 0 0 0 0 0 -0.5476 -0.2266 0.4651 H 0 0 0 0 0 0 -0.8473 0.0957 -1.2349 H 0 0 0 0 0 0 2.0598 -2.1334 -0.5663 H 0 0 0 0 0 0 0.3243 -2.1898 -0.5850 H 0 0 0 0 0 0 0.2457 -1.5855 -2.9755 H 0 0 0 0 0 0 1.9708 -1.3729 -3.0430 H 0 0 0 0 0 0 0.6214 -4.0263 -2.3919 H 0 0 0 0 0 0 3.5250 -3.3279 -3.0633 H 0 0 0 0 0 0 2.9455 -3.9285 -1.5372 H 0 0 0 0 0 0 2.3200 -6.0929 -2.5145 H 0 0 0 0 0 0 3.9956 -5.7192 -2.8557 H 0 0 0 0 0 0 0.5852 -5.7563 -4.4040 H 0 0 0 0 0 0 1.1600 -5.1901 -5.9588 H 0 0 0 0 0 0 0.0708 -3.3548 -4.6917 H 0 0 0 0 0 0 1.7386 -2.9859 -5.0356 H 0 0 0 0 0 0 2.4644 -7.6811 -4.4959 H 0 0 0 0 0 0 2.6358 -7.0052 -6.0993 H 0 0 0 0 0 0 4.8809 -5.9997 -6.8590 H 0 0 0 0 0 0 7.3185 -6.4149 -6.8362 H 0 0 0 0 0 0 8.3312 -7.8396 -5.0725 H 0 0 0 0 0 0 6.8992 -8.8652 -3.3215 H 0 0 0 0 0 0 4.4574 -8.4668 -3.3144 H 0 0 0 0 0 0 2.6937 -5.5634 -4.5371 N 0 3 0 0 0 0 3.3384 -4.9425 -5.0069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 56 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 56 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03803913 > 37.9202 > 5.99209e-05 > 1 > ZINC03803913-1675 $$$$ ZINC03803915 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.5764 5.9828 11.4473 C 0 0 0 0 0 0 -4.4561 4.9162 11.7159 C 0 0 0 0 0 0 -4.4217 3.7565 10.9166 C 0 0 0 0 0 0 -3.5094 3.6576 9.8466 C 0 0 0 0 0 0 -2.6351 4.7249 9.5837 C 0 0 0 0 0 0 -2.6633 5.8882 10.3794 C 0 0 0 0 0 0 -1.6691 4.5937 8.4392 C 0 0 0 0 0 0 -1.7821 3.3322 7.7041 N 0 0 0 0 0 0 -2.6814 2.2923 8.0101 C 0 0 0 0 0 0 -2.7590 1.2452 7.3664 O 0 0 0 0 0 0 -3.4992 2.5167 9.0827 O 0 0 0 0 0 0 -0.8608 3.1772 6.5734 C 0 0 0 0 0 0 -1.5596 3.4726 5.2297 C 0 0 0 0 0 0 -0.7114 3.1346 3.9871 C 0 0 0 0 0 0 -1.3704 3.6969 2.7137 C 0 0 0 0 0 0 -0.5879 3.3179 1.4446 C 0 0 0 0 0 0 0.2503 1.2702 2.5252 C 0 0 0 0 0 0 -0.5110 1.6137 3.8166 C 0 0 0 0 0 0 0.1846 1.4327 0.0456 C 0 0 0 0 0 0 -0.1166 -0.0244 -0.2345 C 0 0 0 0 0 0 0.8640 -1.0152 -0.0444 C 0 0 0 0 0 0 0.5211 -2.3572 -0.2939 C 0 0 0 0 0 0 -0.7090 -2.7289 -0.6880 N 0 0 0 0 0 0 -1.6465 -1.7847 -0.8761 C 0 0 0 0 0 0 -1.4026 -0.4163 -0.6512 C 0 0 0 0 0 0 -3.6021 6.8719 12.0619 H 0 0 0 0 0 0 -5.1567 4.9864 12.5358 H 0 0 0 0 0 0 -5.0977 2.9399 11.1264 H 0 0 0 0 0 0 -1.9884 6.7075 10.1775 H 0 0 0 0 0 0 -0.6574 4.6885 8.8357 H 0 0 0 0 0 0 -1.8295 5.4252 7.7521 H 0 0 0 0 0 0 -0.4588 2.1639 6.5976 H 0 0 0 0 0 0 0.0012 3.8345 6.6957 H 0 0 0 0 0 0 -1.8279 4.5304 5.2134 H 0 0 0 0 0 0 -2.5048 2.9294 5.1733 H 0 0 0 0 0 0 0.2657 3.6080 4.1041 H 0 0 0 0 0 0 -1.4418 4.7842 2.7843 H 0 0 0 0 0 0 -2.3978 3.3353 2.6370 H 0 0 0 0 0 0 0.3936 3.7965 1.4541 H 0 0 0 0 0 0 -1.1176 3.7059 0.5724 H 0 0 0 0 0 0 0.3201 0.1844 2.4433 H 0 0 0 0 0 0 1.2739 1.6448 2.5861 H 0 0 0 0 0 0 0.0410 1.2035 4.6630 H 0 0 0 0 0 0 -1.4787 1.1077 3.8232 H 0 0 0 0 0 0 1.2612 1.6135 0.0519 H 0 0 0 0 0 0 -0.2250 2.0187 -0.7794 H 0 0 0 0 0 0 1.8717 -0.7810 0.2696 H 0 0 0 0 0 0 1.2473 -3.1463 -0.1643 H 0 0 0 0 0 0 -2.6172 -2.1258 -1.2049 H 0 0 0 0 0 0 -2.1999 0.2912 -0.8301 H 0 0 0 0 0 0 -0.4289 1.8445 1.3320 N 0 3 0 0 0 0 -1.3571 1.4428 1.3144 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 51 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03803915 > -3.65999 > 6.80476e-05 > 1 > ZINC03803915-1676 $$$$ ZINC03803920 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.2382 2.4945 0.8524 C 0 0 0 0 0 0 1.1443 1.0904 0.7795 C 0 0 0 0 0 0 -0.1163 0.4732 0.6547 C 0 0 0 0 0 0 -1.2841 1.2612 0.6026 C 0 0 0 0 0 0 -1.1900 2.6542 0.6741 C 0 0 0 0 0 0 0.0697 3.2804 0.8000 C 0 0 0 0 0 0 -2.4617 3.4275 0.6133 C 0 0 0 0 0 0 -2.4338 4.6581 0.7200 O 0 0 0 0 0 0 -3.6102 2.7189 0.4444 N 0 0 0 0 0 0 -3.7044 1.3503 0.4014 C 0 0 0 0 0 0 -4.7774 0.7527 0.3086 O 0 0 0 0 0 0 -2.5107 0.6633 0.4827 O 0 0 0 0 0 0 -4.8712 3.4891 0.3192 C 0 0 0 0 0 0 -5.5234 3.7575 1.6932 C 0 0 0 0 0 0 -6.8640 4.5135 1.6103 C 0 0 0 0 0 0 -6.6946 5.9707 1.1311 C 0 0 0 0 0 0 -8.0351 6.7260 1.1201 C 0 0 0 0 0 0 -8.9073 5.2851 2.9228 C 0 0 0 0 0 0 -7.5808 4.5079 2.9743 C 0 0 0 0 0 0 -9.8717 7.5627 2.5817 C 0 0 0 0 0 0 -11.0107 7.2053 1.6366 C 0 0 0 0 0 0 -11.1611 7.8823 0.2910 C 0 0 0 0 0 0 -12.1286 8.1966 1.4038 C 0 0 0 0 0 0 2.2061 2.9673 0.9473 H 0 0 0 0 0 0 2.0399 0.4863 0.8186 H 0 0 0 0 0 0 -0.1852 -0.6042 0.5987 H 0 0 0 0 0 0 0.1420 4.3581 0.8548 H 0 0 0 0 0 0 -4.6880 4.4266 -0.2075 H 0 0 0 0 0 0 -5.5811 2.9699 -0.3283 H 0 0 0 0 0 0 -5.6913 2.7968 2.1844 H 0 0 0 0 0 0 -4.8287 4.3036 2.3340 H 0 0 0 0 0 0 -7.4997 3.9848 0.8965 H 0 0 0 0 0 0 -5.9759 6.4915 1.7667 H 0 0 0 0 0 0 -6.2739 5.9934 0.1249 H 0 0 0 0 0 0 -8.6958 6.2888 0.3690 H 0 0 0 0 0 0 -7.8653 7.7626 0.8236 H 0 0 0 0 0 0 -9.6038 4.7712 2.2583 H 0 0 0 0 0 0 -9.3634 5.2900 3.9145 H 0 0 0 0 0 0 -7.7771 3.4793 3.2839 H 0 0 0 0 0 0 -6.9289 4.9316 3.7406 H 0 0 0 0 0 0 -10.2463 7.5258 3.6062 H 0 0 0 0 0 0 -9.5724 8.5981 2.4078 H 0 0 0 0 0 0 -11.3447 6.1713 1.7002 H 0 0 0 0 0 0 -10.4542 8.6634 0.0162 H 0 0 0 0 0 0 -11.5361 7.2855 -0.5393 H 0 0 0 0 0 0 -13.1412 7.8064 1.3100 H 0 0 0 0 0 0 -12.0548 9.1794 1.8668 H 0 0 0 0 0 0 -8.6812 6.6794 2.4582 N 0 3 0 0 0 0 -8.0008 7.0664 3.0982 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 48 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 48 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03803920 > 62.7531 > 0.000104273 > 1 > ZINC03803920-1677 $$$$ ZINC03803925 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.5483 3.7052 0.0970 C 0 0 0 0 0 0 3.5399 2.2846 0.0785 O 0 0 0 0 0 0 2.3250 1.6413 0.0128 C 0 0 0 0 0 0 1.0724 2.3019 -0.0548 C 0 0 0 0 0 0 -0.1225 1.5578 -0.1206 C 0 0 0 0 0 0 -0.0787 0.1502 -0.1191 C 0 0 0 0 0 0 1.1518 -0.5055 -0.0513 C 0 0 0 0 0 0 2.3521 0.2328 0.0136 C 0 0 0 0 0 0 1.1338 -1.9937 -0.0524 C 0 0 0 0 0 0 2.1994 -2.6182 -0.0384 O 0 0 0 0 0 0 -0.0845 -2.5980 -0.0751 N 0 0 0 0 0 0 -1.2929 -1.9543 -0.1711 C 0 0 0 0 0 0 -2.3680 -2.5497 -0.2513 O 0 0 0 0 0 0 -1.2387 -0.5752 -0.1857 O 0 0 0 0 0 0 -0.1080 -4.0794 -0.0143 C 0 0 0 0 0 0 -0.0221 -4.7167 -1.4185 C 0 0 0 0 0 0 -0.0746 -6.2571 -1.4088 C 0 0 0 0 0 0 1.1847 -6.8890 -0.7828 C 0 0 0 0 0 0 1.1442 -8.4261 -0.8414 C 0 0 0 0 0 0 -0.2763 -8.3454 -2.8529 C 0 0 0 0 0 0 -0.2525 -6.8075 -2.8352 C 0 0 0 0 0 0 1.0204 -10.3883 -2.3653 C 0 0 0 0 0 0 2.4290 -10.8939 -2.1205 C 0 0 0 0 0 0 3.4109 -10.7635 -3.1274 C 0 0 0 0 0 0 4.7241 -11.2154 -2.8950 C 0 0 0 0 0 0 5.0604 -11.8012 -1.6601 C 0 0 0 0 0 0 4.0825 -11.9414 -0.6575 C 0 0 0 0 0 0 2.7682 -11.4912 -0.8864 C 0 0 0 0 0 0 3.1125 4.1187 -0.8135 H 0 0 0 0 0 0 3.0144 4.0964 0.9641 H 0 0 0 0 0 0 4.5778 4.0581 0.1583 H 0 0 0 0 0 0 1.0010 3.3791 -0.0579 H 0 0 0 0 0 0 -1.0726 2.0706 -0.1721 H 0 0 0 0 0 0 3.3033 -0.2787 0.0659 H 0 0 0 0 0 0 0.7018 -4.4408 0.6210 H 0 0 0 0 0 0 -1.0064 -4.4347 0.4949 H 0 0 0 0 0 0 -0.8547 -4.3391 -2.0155 H 0 0 0 0 0 0 0.8851 -4.3809 -1.9243 H 0 0 0 0 0 0 -0.9451 -6.5570 -0.8211 H 0 0 0 0 0 0 2.0787 -6.5199 -1.2893 H 0 0 0 0 0 0 1.2861 -6.5831 0.2592 H 0 0 0 0 0 0 0.3403 -8.8019 -0.2054 H 0 0 0 0 0 0 2.0765 -8.8121 -0.4266 H 0 0 0 0 0 0 -1.1579 -8.7106 -2.3220 H 0 0 0 0 0 0 -0.3683 -8.6876 -3.8854 H 0 0 0 0 0 0 -1.1816 -6.4267 -3.2645 H 0 0 0 0 0 0 0.5479 -6.4391 -3.4797 H 0 0 0 0 0 0 0.3161 -10.8670 -1.6819 H 0 0 0 0 0 0 0.7295 -10.6948 -3.3719 H 0 0 0 0 0 0 3.1739 -10.3286 -4.0883 H 0 0 0 0 0 0 5.4778 -11.1217 -3.6653 H 0 0 0 0 0 0 6.0682 -12.1526 -1.4848 H 0 0 0 0 0 0 4.3442 -12.4020 0.2855 H 0 0 0 0 0 0 2.0311 -11.6159 -0.1051 H 0 0 0 0 0 0 0.9525 -8.9106 -2.2361 N 0 3 0 0 0 0 1.7372 -8.5594 -2.7675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 55 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 55 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03803925 > 40.9314 > 5.86135e-05 > 1 > ZINC03803925-1678 $$$$ ZINC03804228 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.8948 3.4920 -2.4637 C 0 0 0 0 0 0 -4.9205 3.6574 -1.2869 C 0 0 0 0 0 0 -3.9623 1.3497 -1.3816 C 0 0 0 0 0 0 -3.4866 0.3245 -0.3625 C 0 0 0 0 0 0 -3.0703 1.1906 0.8308 C 0 0 2 0 0 0 -4.0158 2.4353 0.7760 C 0 0 1 0 0 0 -4.8145 2.3865 1.5181 H 0 0 0 0 0 0 -3.1036 3.6775 1.0350 C 0 0 0 0 0 0 -1.7272 3.1820 0.7098 C 0 0 0 0 0 0 -1.7018 1.7974 0.6192 C 0 0 0 0 0 0 -0.5102 1.1152 0.3170 C 0 0 0 0 0 0 0.6629 1.8697 0.0653 C 0 0 0 0 0 0 0.6298 3.2809 0.1834 C 0 0 0 0 0 0 -0.5691 3.9526 0.5084 C 0 0 0 0 0 0 1.8443 1.2579 -0.2804 O 0 0 0 0 0 0 1.9187 0.4982 -1.3961 C 0 0 0 0 0 0 0.9815 0.3027 -2.1730 O 0 0 0 0 0 0 3.2061 -0.0050 -1.4777 N 0 0 0 0 0 0 3.7652 -0.8684 -2.4567 C 0 0 0 0 0 0 5.0210 -1.4436 -2.1660 C 0 0 0 0 0 0 5.6463 -2.3028 -3.0901 C 0 0 0 0 0 0 5.0231 -2.5908 -4.3183 C 0 0 0 0 0 0 3.7752 -2.0153 -4.6215 C 0 0 0 0 0 0 3.1477 -1.1560 -3.6985 C 0 0 0 0 0 0 -3.1261 0.4344 2.1681 C 0 0 0 0 0 0 -5.4865 2.8584 -3.2522 H 0 0 0 0 0 0 -6.8491 3.0686 -2.1473 H 0 0 0 0 0 0 -6.1091 4.4604 -2.9191 H 0 0 0 0 0 0 -5.3577 4.3722 -0.5874 H 0 0 0 0 0 0 -3.9835 4.0885 -1.6460 H 0 0 0 0 0 0 -4.6075 0.9023 -2.1390 H 0 0 0 0 0 0 -3.1029 1.7914 -1.8917 H 0 0 0 0 0 0 -2.6888 -0.3167 -0.7417 H 0 0 0 0 0 0 -4.3183 -0.3267 -0.0880 H 0 0 0 0 0 0 -3.1116 3.9253 2.0978 H 0 0 0 0 0 0 -3.3482 4.5927 0.4997 H 0 0 0 0 0 0 -0.4921 0.0370 0.2410 H 0 0 0 0 0 0 1.5314 3.8516 0.0106 H 0 0 0 0 0 0 -0.5865 5.0305 0.5905 H 0 0 0 0 0 0 3.7982 0.2576 -0.7063 H 0 0 0 0 0 0 5.5176 -1.2353 -1.2296 H 0 0 0 0 0 0 6.6063 -2.7406 -2.8570 H 0 0 0 0 0 0 5.5035 -3.2490 -5.0285 H 0 0 0 0 0 0 3.2985 -2.2303 -5.5668 H 0 0 0 0 0 0 2.1976 -0.7260 -3.9746 H 0 0 0 0 0 0 -2.8632 1.0855 3.0033 H 0 0 0 0 0 0 -4.1190 0.0293 2.3660 H 0 0 0 0 0 0 -2.4243 -0.4010 2.1774 H 0 0 0 0 0 0 -4.6617 2.3765 -0.5773 N 0 3 1 0 0 0 -5.5711 1.9770 -0.3919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 49 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03804228 > 5_S_6_10_4_25 > 6_R_49_5_8_7 > 49_S_6_3_2_50 > 67.6061 > 0.00011361 > 1 > 5_S_6_10_4_25 > 6_R_49_5_8_7 > 49_S_6_3_2_50 > 5_S_6_10_4_25 > 6_R_49_5_8_7 > 49_S_6_3_2_50 > ZINC03804228-1679 $$$$ ZINC03804335 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 10.1119 -6.6213 5.0317 C 0 0 0 0 0 0 8.7335 -6.8556 4.8656 C 0 0 0 0 0 0 8.0911 -6.4694 3.6733 C 0 0 0 0 0 0 8.8268 -5.8474 2.6423 C 0 0 0 0 0 0 10.2083 -5.6148 2.8114 C 0 0 0 0 0 0 10.8489 -6.0018 4.0045 C 0 0 0 0 0 0 8.1342 -5.4211 1.3647 C 0 0 0 0 0 0 7.5920 -3.9881 1.4768 C 0 0 0 0 0 0 6.8834 -3.5178 0.1936 C 0 0 0 0 0 0 6.2259 -1.5073 -1.0828 C 0 0 0 0 0 0 5.8952 -0.0077 -0.9880 C 0 0 0 0 0 0 4.7973 0.2356 -0.0562 N 0 0 0 0 0 0 4.9299 -0.3845 1.2613 C 0 0 0 0 0 0 5.2731 -1.8805 1.1541 C 0 0 0 0 0 0 3.8204 1.1419 -0.3202 C 0 0 0 0 0 0 4.1935 2.4232 -0.7914 C 0 0 0 0 0 0 3.2270 3.4062 -1.0636 C 0 0 0 0 0 0 1.8659 3.1217 -0.8692 C 0 0 0 0 0 0 1.4805 1.8504 -0.4115 C 0 0 0 0 0 0 2.4403 0.8264 -0.1311 C 0 0 0 0 0 0 1.8021 -0.4015 0.2921 C 0 0 0 0 0 0 0.4353 -0.2887 0.3551 C 0 0 0 0 0 0 -0.1541 1.2799 -0.1071 S 0 0 0 0 0 0 -0.5222 -1.3596 0.7641 C 0 0 0 0 0 0 0.1390 -2.5560 1.1346 O 0 0 0 0 0 0 10.6051 -6.9219 5.9454 H 0 0 0 0 0 0 8.1713 -7.3366 5.6536 H 0 0 0 0 0 0 7.0337 -6.6598 3.5584 H 0 0 0 0 0 0 10.7881 -5.1447 2.0303 H 0 0 0 0 0 0 11.9081 -5.8284 4.1325 H 0 0 0 0 0 0 7.3262 -6.1225 1.1496 H 0 0 0 0 0 0 8.8396 -5.5040 0.5361 H 0 0 0 0 0 0 8.4213 -3.3185 1.7112 H 0 0 0 0 0 0 6.9140 -3.9501 2.3297 H 0 0 0 0 0 0 6.0307 -4.1613 -0.0330 H 0 0 0 0 0 0 7.5827 -3.6365 -0.6364 H 0 0 0 0 0 0 5.4079 -2.0308 -1.5822 H 0 0 0 0 0 0 7.1111 -1.6378 -1.7076 H 0 0 0 0 0 0 5.6367 0.3677 -1.9808 H 0 0 0 0 0 0 6.7696 0.5585 -0.6621 H 0 0 0 0 0 0 5.7146 0.1412 1.8085 H 0 0 0 0 0 0 4.0232 -0.2506 1.8546 H 0 0 0 0 0 0 4.4137 -2.4298 0.7657 H 0 0 0 0 0 0 5.4622 -2.2661 2.1558 H 0 0 0 0 0 0 5.2344 2.6751 -0.9320 H 0 0 0 0 0 0 3.5303 4.3834 -1.4150 H 0 0 0 0 0 0 1.1125 3.8708 -1.0708 H 0 0 0 0 0 0 2.3284 -1.3073 0.5299 H 0 0 0 0 0 0 -1.1269 -1.0137 1.6037 H 0 0 0 0 0 0 -1.2103 -1.5728 -0.0552 H 0 0 0 0 0 0 -0.5223 -3.1847 1.3854 H 0 0 0 0 0 0 6.4454 -2.0983 0.2639 N 0 3 0 0 0 0 7.2022 -1.5638 0.6657 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 52 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03804335 > 60.1653 > 7.46314e-05 > 1 > ZINC03804335-1680 $$$$ ZINC03804900 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.8191 -0.2922 3.9370 C 0 0 0 0 0 0 4.0694 -1.3022 2.7922 C 0 0 2 0 0 0 3.4031 -2.1489 2.9732 H 0 0 0 0 0 0 5.5306 -1.8115 2.8367 C 0 0 0 0 0 0 5.8971 -2.6362 4.0847 C 0 0 0 0 0 0 7.2967 -3.2047 3.9697 C 0 0 0 0 0 0 7.4935 -4.5719 3.6885 C 0 0 0 0 0 0 8.7999 -5.0831 3.5750 C 0 0 0 0 0 0 9.9120 -4.2343 3.7385 C 0 0 0 0 0 0 9.7259 -2.8590 4.0223 C 0 0 0 0 0 0 8.4138 -2.3598 4.1361 C 0 0 0 0 0 0 10.7495 -1.9541 4.1935 O 0 0 0 0 0 0 12.0828 -2.4465 4.1996 C 0 0 0 0 0 0 3.4474 -1.8332 0.4463 C 0 0 0 0 0 0 3.2220 -1.2652 -0.9644 C 0 0 0 0 0 0 2.1750 -0.3037 -0.9006 O 0 0 0 0 0 0 2.4857 0.8171 -0.0844 C 0 0 2 0 0 0 3.3993 1.2795 -0.4643 H 0 0 0 0 0 0 2.7171 0.3109 1.3608 C 0 0 0 0 0 0 1.3752 1.8683 -0.1583 C 0 0 0 0 0 0 1.6453 3.2413 0.0545 C 0 0 0 0 0 0 0.5961 4.1854 -0.0275 C 0 0 0 0 0 0 -0.7139 3.7499 -0.3206 C 0 0 0 0 0 0 0.0434 1.4908 -0.4444 C 0 0 0 0 0 0 -1.7504 4.5954 -0.4200 N 0 0 0 0 0 0 2.7760 0.0188 3.9997 H 0 0 0 0 0 0 4.0393 -0.7318 4.9100 H 0 0 0 0 0 0 4.4420 0.5984 3.8441 H 0 0 0 0 0 0 5.7365 -2.4491 1.9776 H 0 0 0 0 0 0 6.2218 -0.9714 2.7511 H 0 0 0 0 0 0 5.8589 -2.0299 4.9902 H 0 0 0 0 0 0 5.1874 -3.4525 4.2292 H 0 0 0 0 0 0 6.6532 -5.2402 3.5656 H 0 0 0 0 0 0 8.9541 -6.1323 3.3662 H 0 0 0 0 0 0 10.8980 -4.6641 3.6444 H 0 0 0 0 0 0 8.2780 -1.3123 4.3613 H 0 0 0 0 0 0 12.7701 -1.6239 4.3974 H 0 0 0 0 0 0 12.2299 -3.1929 4.9817 H 0 0 0 0 0 0 12.3537 -2.8764 3.2345 H 0 0 0 0 0 0 4.2447 -2.5754 0.3992 H 0 0 0 0 0 0 2.5512 -2.3694 0.7661 H 0 0 0 0 0 0 4.1334 -0.8190 -1.3665 H 0 0 0 0 0 0 2.9302 -2.0626 -1.6494 H 0 0 0 0 0 0 3.0048 1.1661 1.9735 H 0 0 0 0 0 0 1.7828 -0.0800 1.7696 H 0 0 0 0 0 0 2.6484 3.5821 0.2710 H 0 0 0 0 0 0 0.8153 5.2345 0.1301 H 0 0 0 0 0 0 -0.2647 0.4678 -0.6337 H 0 0 0 0 0 0 -1.6472 5.5958 -0.3070 H 0 0 0 0 0 0 -2.6883 4.2968 -0.6510 H 0 0 0 0 0 0 3.7658 -0.7545 1.4255 N 0 3 1 0 0 0 4.6317 -0.3288 1.1192 H 0 0 0 0 0 0 -0.9318 2.4302 -0.5104 N 0 3 0 0 0 0 -1.8774 2.1005 -0.7295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 51 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 25 1 0 0 0 23 53 2 0 0 0 24 48 1 0 0 0 24 53 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC03804900 > 2_R_51_4_1_3 > 17_S_16_19_20_18 > 51_S_2_19_14_52 > 119.26 > 8.49122e-05 > 1 > 2_R_51_4_1_3 > 17_S_16_19_20_18 > 51_S_2_19_14_52 > 2_R_51_4_1_3 > 17_S_16_19_20_18 > 51_S_2_19_14_52 > ZINC03804900-1681 $$$$ ZINC03804902 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.0690 -1.8237 -4.0424 C 0 0 0 0 0 0 1.0090 -2.4060 -3.0923 C 0 0 0 0 0 0 2.3964 -1.9916 -3.6383 C 0 0 0 0 0 0 0.8767 -3.9589 -3.0861 C 0 0 0 0 0 0 0.9292 -4.6865 -4.4465 C 0 0 0 0 0 0 0.8772 -6.1886 -4.2557 C 0 0 0 0 0 0 2.0519 -6.9623 -4.3473 C 0 0 0 0 0 0 1.9902 -8.3553 -4.1560 C 0 0 0 0 0 0 0.7604 -8.9797 -3.8704 C 0 0 0 0 0 0 -0.4264 -8.2119 -3.7763 C 0 0 0 0 0 0 -0.3523 -6.8191 -3.9726 C 0 0 0 0 0 0 -1.6701 -8.7323 -3.4967 O 0 0 0 0 0 0 -1.7993 -10.1452 -3.4123 C 0 0 0 0 0 0 1.9058 -2.2534 -0.7239 C 0 0 0 0 0 0 1.5539 -1.8402 0.7130 C 0 0 0 0 0 0 1.2996 -0.4412 0.7251 O 0 0 0 0 0 0 0.1746 -0.0681 -0.0567 C 0 0 2 0 0 0 -0.6970 -0.6137 0.3113 H 0 0 0 0 0 0 0.4505 -0.4594 -1.5296 C 0 0 0 0 0 0 -0.1227 1.4256 0.0985 C 0 0 0 0 0 0 -1.4345 1.9358 -0.0517 C 0 0 0 0 0 0 -1.6725 3.3206 0.1047 C 0 0 0 0 0 0 -0.5984 4.1839 0.4091 C 0 0 0 0 0 0 0.9137 2.3384 0.3992 C 0 0 0 0 0 0 -0.7592 5.5048 0.5777 N 0 0 0 0 0 0 0.0135 -0.7433 -4.1623 H 0 0 0 0 0 0 0.0314 -2.2106 -5.0567 H 0 0 0 0 0 0 -1.0817 -2.0591 -3.7123 H 0 0 0 0 0 0 3.2152 -2.5089 -3.1367 H 0 0 0 0 0 0 2.4937 -2.2296 -4.6986 H 0 0 0 0 0 0 2.5740 -0.9199 -3.5496 H 0 0 0 0 0 0 1.6738 -4.4009 -2.4894 H 0 0 0 0 0 0 -0.0544 -4.2436 -2.5935 H 0 0 0 0 0 0 0.0892 -4.4108 -5.0843 H 0 0 0 0 0 0 1.8353 -4.4322 -4.9975 H 0 0 0 0 0 0 3.0037 -6.5014 -4.5701 H 0 0 0 0 0 0 2.8883 -8.9519 -4.2322 H 0 0 0 0 0 0 0.7542 -10.0503 -3.7304 H 0 0 0 0 0 0 -1.2615 -6.2400 -3.9084 H 0 0 0 0 0 0 -1.2220 -10.5496 -2.5799 H 0 0 0 0 0 0 -2.8449 -10.4023 -3.2424 H 0 0 0 0 0 0 -1.4877 -10.6314 -4.3379 H 0 0 0 0 0 0 2.1218 -3.3208 -0.7208 H 0 0 0 0 0 0 2.8310 -1.7498 -1.0089 H 0 0 0 0 0 0 0.6941 -2.3959 1.0917 H 0 0 0 0 0 0 2.3893 -2.0539 1.3813 H 0 0 0 0 0 0 -0.4482 -0.2169 -2.0955 H 0 0 0 0 0 0 1.2579 0.1557 -1.9308 H 0 0 0 0 0 0 -2.2630 1.2783 -0.2763 H 0 0 0 0 0 0 -2.6814 3.6995 -0.0052 H 0 0 0 0 0 0 1.9487 2.0470 0.5447 H 0 0 0 0 0 0 -0.0007 6.1287 0.8176 H 0 0 0 0 0 0 -1.6640 5.9537 0.5131 H 0 0 0 0 0 0 0.8065 -1.9081 -1.6769 N 0 3 1 0 0 0 -0.0015 -2.4265 -1.3562 H 0 0 0 0 0 0 0.6397 3.6589 0.5375 N 0 3 0 0 0 0 1.4283 4.2735 0.7639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 54 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 25 1 0 0 0 23 56 2 0 0 0 24 51 1 0 0 0 24 56 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC03804902 > 17_S_16_19_20_18 > 54_S_2_19_14_55 > 118.669 > 8.48225e-05 > 1 > 17_S_16_19_20_18 > 54_S_2_19_14_55 > 17_S_16_19_20_18 > 54_S_2_19_14_55 > ZINC03804902-1682 $$$$ ZINC03804938 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 11.6093 6.2903 -2.6343 C 0 0 0 0 0 0 13.1769 6.0236 -0.7664 C 0 0 0 0 0 0 10.7952 6.4607 -0.2861 C 0 0 0 0 0 0 9.3626 5.9097 -0.4422 C 0 0 0 0 0 0 9.4289 4.4938 -0.3233 O 0 0 0 0 0 0 8.2572 3.7682 -0.2467 C 0 0 0 0 0 0 8.3591 2.3702 -0.1677 C 0 0 0 0 0 0 7.1853 1.5912 -0.0872 C 0 0 0 0 0 0 5.9456 2.2580 -0.0839 C 0 0 0 0 0 0 5.9426 3.6554 -0.1638 C 0 0 0 0 0 0 7.0673 4.4215 -0.2508 N 0 0 0 0 0 0 4.6453 4.2733 -0.1222 N 0 0 0 0 0 0 4.3743 5.7124 -0.0785 C 0 0 0 0 0 0 2.8550 5.7674 0.1215 C 0 0 0 0 0 0 3.5255 3.5322 0.0128 C 0 0 0 0 0 0 3.5060 2.1174 0.0336 C 0 0 0 0 0 0 4.6878 1.5227 -0.0087 N 0 3 0 0 0 0 4.8062 0.2899 -0.0496 O 0 5 0 0 0 0 2.2836 1.2839 0.0097 C 0 0 0 0 0 0 1.2211 1.6505 -0.8486 C 0 0 0 0 0 0 0.0114 0.9266 -0.8440 C 0 0 0 0 0 0 -0.1515 -0.1669 0.0275 C 0 0 0 0 0 0 0.8970 -0.5380 0.8902 C 0 0 0 0 0 0 2.1052 0.1871 0.8846 C 0 0 0 0 0 0 11.7650 7.3663 -2.7332 H 0 0 0 0 0 0 12.3285 5.7906 -3.2862 H 0 0 0 0 0 0 10.6164 6.0544 -3.0178 H 0 0 0 0 0 0 13.3206 5.6059 0.2317 H 0 0 0 0 0 0 13.8767 5.5140 -1.4314 H 0 0 0 0 0 0 13.4549 7.0788 -0.7326 H 0 0 0 0 0 0 10.7978 7.5471 -0.3949 H 0 0 0 0 0 0 11.1131 6.2603 0.7391 H 0 0 0 0 0 0 8.9277 6.1890 -1.4027 H 0 0 0 0 0 0 8.7320 6.3364 0.3401 H 0 0 0 0 0 0 9.3229 1.8787 -0.1651 H 0 0 0 0 0 0 7.2380 0.5125 -0.0278 H 0 0 0 0 0 0 4.9105 6.1792 0.7486 H 0 0 0 0 0 0 4.6805 6.1882 -1.0107 H 0 0 0 0 0 0 2.5876 6.2680 1.0537 H 0 0 0 0 0 0 2.3566 6.2809 -0.7025 H 0 0 0 0 0 0 1.3314 2.4708 -1.5405 H 0 0 0 0 0 0 -0.7911 1.1979 -1.5163 H 0 0 0 0 0 0 -1.0756 -0.7318 0.0265 H 0 0 0 0 0 0 0.7812 -1.3869 1.5503 H 0 0 0 0 0 0 2.9077 -0.1192 1.5411 H 0 0 0 0 0 0 11.7764 5.8479 -1.2268 N 0 3 0 0 0 0 11.6064 4.8488 -1.2082 H 0 0 0 0 0 0 2.4643 4.3514 0.1629 N 0 3 0 0 0 0 1.5059 4.0830 0.3623 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 48 2 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 4 17 1 18 -1 46 1 48 1 M END > ZINC03804938 > 61.2884 > 7.81143e-05 > 1 > ZINC03804938-1683 $$$$ ZINC03804941 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.6591 7.9058 3.9448 C 0 0 0 0 0 0 1.6422 9.4365 2.3012 C 0 0 0 0 0 0 0.9886 7.1631 1.5835 C 0 0 0 0 0 0 -0.1652 6.1272 1.4997 C 0 0 0 0 0 0 0.0067 5.1402 0.4199 N 0 0 0 0 0 0 -0.4472 5.6395 -0.8830 C 0 0 0 0 0 0 0.3908 3.8527 0.6075 C 0 0 0 0 0 0 1.0470 3.3942 1.7746 C 0 0 0 0 0 0 1.4027 2.0308 1.8990 C 0 0 0 0 0 0 1.0907 1.1440 0.8473 C 0 0 0 0 0 0 0.4378 1.6329 -0.2920 C 0 0 0 0 0 0 0.1495 0.6563 -1.3199 N 0 0 0 0 0 0 -0.4541 0.9078 -2.6330 C 0 0 0 0 0 0 -0.3962 -0.4700 -3.3103 C 0 0 0 0 0 0 0.5215 -0.6395 -1.1655 C 0 0 0 0 0 0 1.1519 -1.1582 -0.0035 C 0 0 0 0 0 0 1.4275 -0.2734 0.9434 N 0 3 0 0 0 0 1.9506 -0.5800 2.0157 O 0 5 0 0 0 0 1.4404 -2.5945 0.2446 C 0 0 0 0 0 0 0.4630 -3.5607 -0.0915 C 0 0 0 0 0 0 0.7328 -4.9357 0.0607 C 0 0 0 0 0 0 1.9857 -5.3589 0.5418 C 0 0 0 0 0 0 2.9668 -4.4070 0.8757 C 0 0 0 0 0 0 2.6972 -3.0327 0.7236 C 0 0 0 0 0 0 1.6132 7.4958 4.2813 H 0 0 0 0 0 0 0.4306 8.7681 4.5750 H 0 0 0 0 0 0 -0.1173 7.1641 4.1345 H 0 0 0 0 0 0 1.6062 9.7931 1.2702 H 0 0 0 0 0 0 1.3802 10.2824 2.9402 H 0 0 0 0 0 0 2.6736 9.1573 2.5251 H 0 0 0 0 0 0 1.9230 6.6740 1.8650 H 0 0 0 0 0 0 1.1539 7.5760 0.5865 H 0 0 0 0 0 0 -1.1097 6.6499 1.3322 H 0 0 0 0 0 0 -0.2962 5.6162 2.4541 H 0 0 0 0 0 0 0.2590 5.3774 -1.6729 H 0 0 0 0 0 0 -1.4241 5.2254 -1.1389 H 0 0 0 0 0 0 -0.5475 6.7263 -0.8999 H 0 0 0 0 0 0 1.2985 4.0575 2.5908 H 0 0 0 0 0 0 1.9040 1.6529 2.7836 H 0 0 0 0 0 0 -1.4812 1.2595 -2.5264 H 0 0 0 0 0 0 0.1187 1.6516 -3.1884 H 0 0 0 0 0 0 0.2036 -0.4505 -4.2229 H 0 0 0 0 0 0 -1.3915 -0.8408 -3.5650 H 0 0 0 0 0 0 -0.5161 -3.2707 -0.4393 H 0 0 0 0 0 0 -0.0215 -5.6745 -0.1771 H 0 0 0 0 0 0 2.1924 -6.4152 0.6691 H 0 0 0 0 0 0 3.9248 -4.7324 1.2597 H 0 0 0 0 0 0 3.4609 -2.3193 1.0008 H 0 0 0 0 0 0 0.7115 8.2980 2.5131 N 0 3 0 0 0 0 -0.2045 8.6621 2.2800 H 0 0 0 0 0 0 0.1176 2.9612 -0.3783 N 0 3 0 0 0 0 -0.3661 3.3311 -1.1985 H 0 0 0 0 0 0 0.2328 -1.3254 -2.2929 N 0 3 0 0 0 0 0.4511 -2.2977 -2.5046 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 49 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 51 2 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 53 2 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 5 17 1 18 -1 49 1 51 1 53 1 M END > ZINC03804941 > 164.023 > 8.5144e-05 > 1 > ZINC03804941-1684 $$$$ ZINC03805050 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.8943 5.5021 -0.6378 C 0 0 0 0 0 0 -2.7163 4.0427 -0.1975 C 0 0 0 0 0 0 -1.2396 3.6711 0.0422 C 0 0 0 0 0 0 -1.0349 2.1863 0.4130 C 0 0 0 0 0 0 -1.9709 1.5959 0.9630 O 0 0 0 0 0 0 0.1511 1.5438 0.1971 N 0 0 0 0 0 0 0.1139 0.1094 0.1252 C 0 0 0 0 0 0 -0.0318 -0.5537 -1.1259 C 0 0 0 0 0 0 -0.1621 0.1649 -2.3411 C 0 0 0 0 0 0 -0.2919 -0.5185 -3.5640 C 0 0 0 0 0 0 -0.2970 -1.9233 -3.5867 C 0 0 0 0 0 0 -0.1772 -2.6393 -2.3819 C 0 0 0 0 0 0 -0.0496 -1.9766 -1.1485 C 0 0 0 0 0 0 0.0501 -2.7053 -0.0190 N 0 0 0 0 0 0 0.1598 -2.0854 1.1615 C 0 0 0 0 0 0 0.2069 -0.6822 1.3057 C 0 0 0 0 0 0 0.3298 -0.0537 2.6978 C 0 0 0 0 0 0 0.5692 -2.2890 3.6596 C 0 0 0 0 0 0 0.1306 -2.9990 2.3724 C 0 0 0 0 0 0 0.0205 -0.3509 5.1269 C 0 0 0 0 0 0 -0.8081 -1.1089 6.1453 C 0 0 0 0 0 0 -2.2122 -0.9573 6.1642 C 0 0 0 0 0 0 -2.9867 -1.6758 7.0949 C 0 0 0 0 0 0 -2.3631 -2.5437 8.0109 C 0 0 0 0 0 0 -0.9632 -2.6901 8.0016 C 0 0 0 0 0 0 -0.1851 -1.9732 7.0726 C 0 0 0 0 0 0 1.3489 2.1867 0.0808 C 0 0 0 0 0 0 1.5516 3.3321 0.4791 O 0 0 0 0 0 0 2.5690 1.4138 -0.4319 C 0 0 0 0 0 0 -3.9482 5.7350 -0.7950 H 0 0 0 0 0 0 -2.5134 6.1937 0.1145 H 0 0 0 0 0 0 -2.3705 5.7032 -1.5730 H 0 0 0 0 0 0 -3.1449 3.3847 -0.9553 H 0 0 0 0 0 0 -3.2939 3.8749 0.7130 H 0 0 0 0 0 0 -0.8352 4.2930 0.8416 H 0 0 0 0 0 0 -0.6739 3.9010 -0.8615 H 0 0 0 0 0 0 -0.1689 1.2440 -2.3638 H 0 0 0 0 0 0 -0.3917 0.0333 -4.4907 H 0 0 0 0 0 0 -0.3984 -2.4512 -4.5254 H 0 0 0 0 0 0 -0.1889 -3.7189 -2.3987 H 0 0 0 0 0 0 1.3689 0.2448 2.8494 H 0 0 0 0 0 0 -0.2704 0.8531 2.7624 H 0 0 0 0 0 0 1.6511 -2.1449 3.6547 H 0 0 0 0 0 0 0.3431 -2.9366 4.5071 H 0 0 0 0 0 0 0.7654 -3.8683 2.1898 H 0 0 0 0 0 0 -0.8863 -3.3804 2.4799 H 0 0 0 0 0 0 1.0662 -0.3034 5.4371 H 0 0 0 0 0 0 -0.3435 0.6785 5.1052 H 0 0 0 0 0 0 -2.7137 -0.2869 5.4796 H 0 0 0 0 0 0 -4.0619 -1.5584 7.1157 H 0 0 0 0 0 0 -2.9591 -3.0905 8.7291 H 0 0 0 0 0 0 -0.4891 -3.3497 8.7160 H 0 0 0 0 0 0 0.8892 -2.0944 7.0899 H 0 0 0 0 0 0 2.8240 0.5860 0.2289 H 0 0 0 0 0 0 2.3952 1.0267 -1.4356 H 0 0 0 0 0 0 3.4366 2.0729 -0.4853 H 0 0 0 0 0 0 -0.1015 -0.9689 3.7829 N 0 3 1 0 0 0 -1.0937 -1.1229 3.6556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 57 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 57 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03805050 > 57_S_17_20_18_58 > 36.3116 > 6.87344e-05 > 1 > 57_S_17_20_18_58 > 57_S_17_20_18_58 > ZINC03805050-1685 $$$$ ZINC03805293 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.1459 -10.3662 4.9495 C 0 0 0 0 0 0 4.3929 -10.0533 3.4689 C 0 0 0 0 0 0 4.5179 -8.5460 3.1998 C 0 0 0 0 0 0 4.7660 -8.2357 1.7111 C 0 0 0 0 0 0 5.7036 -6.5543 0.1643 C 0 0 0 0 0 0 6.0383 -5.0645 -0.0333 C 0 0 0 0 0 0 4.7784 -4.1858 0.0430 C 0 0 0 0 0 0 4.0491 -4.4710 1.3695 C 0 0 0 0 0 0 3.7500 -5.9707 1.5439 C 0 0 0 0 0 0 5.1258 -2.6948 -0.1134 C 0 0 0 0 0 0 3.9308 -1.9359 -0.1754 O 0 0 0 0 0 0 3.9993 -0.5891 -0.0917 C 0 0 0 0 0 0 5.0672 0.0073 0.0583 O 0 0 0 0 0 0 2.6587 0.0827 -0.1783 C 0 0 0 0 0 0 1.5027 -0.6922 -0.4587 C 0 0 0 0 0 0 0.2283 -0.0997 -0.5455 C 0 0 0 0 0 0 0.0798 1.2836 -0.3524 C 0 0 0 0 0 0 1.2096 2.0726 -0.0753 C 0 0 0 0 0 0 2.4939 1.4876 0.0109 C 0 0 0 0 0 0 3.5873 2.3586 0.2946 N 0 0 0 0 0 0 4.5106 1.9488 0.3433 H 0 0 0 0 0 0 3.5214 3.6880 0.4979 C 0 0 0 0 0 0 4.5365 4.3287 0.7451 O 0 0 0 0 0 0 2.1863 4.2726 0.4042 C 0 0 0 0 0 0 1.1023 3.5184 0.1349 C 0 0 0 0 0 0 4.0616 -11.4421 5.1102 H 0 0 0 0 0 0 4.9620 -10.0065 5.5776 H 0 0 0 0 0 0 3.2217 -9.9107 5.3075 H 0 0 0 0 0 0 3.5760 -10.4718 2.8784 H 0 0 0 0 0 0 5.2992 -10.5687 3.1462 H 0 0 0 0 0 0 5.3343 -8.1475 3.8047 H 0 0 0 0 0 0 3.6066 -8.0607 3.5504 H 0 0 0 0 0 0 3.9394 -8.6024 1.0989 H 0 0 0 0 0 0 5.6478 -8.7981 1.3973 H 0 0 0 0 0 0 5.0906 -6.9122 -0.6656 H 0 0 0 0 0 0 6.6302 -7.1312 0.1386 H 0 0 0 0 0 0 6.5259 -4.9258 -1.0005 H 0 0 0 0 0 0 6.7640 -4.7423 0.7161 H 0 0 0 0 0 0 4.1202 -4.4597 -0.7842 H 0 0 0 0 0 0 4.6456 -4.1080 2.2086 H 0 0 0 0 0 0 3.1126 -3.9106 1.4062 H 0 0 0 0 0 0 3.0364 -6.2968 0.7843 H 0 0 0 0 0 0 3.2632 -6.1169 2.5084 H 0 0 0 0 0 0 5.6985 -2.5284 -1.0272 H 0 0 0 0 0 0 5.7449 -2.3638 0.7225 H 0 0 0 0 0 0 1.5715 -1.7575 -0.6198 H 0 0 0 0 0 0 -0.6396 -0.7060 -0.7634 H 0 0 0 0 0 0 -0.8993 1.7363 -0.4195 H 0 0 0 0 0 0 2.0778 5.3366 0.5543 H 0 0 0 0 0 0 0.1252 3.9736 0.0687 H 0 0 0 0 0 0 4.9926 -6.7879 1.4517 N 0 3 0 0 0 0 5.6153 -6.4647 2.1799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03805293 > 53.0453 > 7.99233e-05 > 1 > ZINC03805293-1686 $$$$ ZINC03805378 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -10.6912 -0.5213 -5.2593 C 0 0 0 0 0 0 -10.6154 -0.3155 -3.7418 C 0 0 0 0 0 0 -9.4558 0.6045 -3.3309 C 0 0 0 0 0 0 -9.3828 0.8088 -1.8054 C 0 0 0 0 0 0 -8.5783 2.3435 -0.0456 C 0 0 0 0 0 0 -7.5504 3.4333 0.3101 C 0 0 0 0 0 0 -6.1098 2.9047 0.2112 C 0 0 0 0 0 0 -5.8925 2.3032 -1.1903 C 0 0 0 0 0 0 -6.9483 1.2337 -1.5199 C 0 0 0 0 0 0 -5.0827 4.0054 0.5294 C 0 0 0 0 0 0 -3.7863 3.4366 0.5427 O 0 0 0 0 0 0 -2.7062 4.2477 0.5513 C 0 0 0 0 0 0 -2.8014 5.4749 0.5557 O 0 0 0 0 0 0 -1.4215 3.4788 0.5470 C 0 0 0 0 0 0 -1.4015 2.2420 1.2397 C 0 0 0 0 0 0 -0.2355 1.4612 1.3080 C 0 0 0 0 0 0 0.9375 1.9041 0.6797 C 0 0 0 0 0 0 0.9470 3.1246 -0.0217 C 0 0 0 0 0 0 -0.2273 3.9271 -0.1007 C 0 0 0 0 0 0 -0.1510 5.1359 -0.8433 C 0 0 0 0 0 0 1.0465 5.5369 -1.4653 C 0 0 0 0 0 0 2.1966 4.7373 -1.3658 C 0 0 0 0 0 0 2.1444 3.5318 -0.6461 C 0 0 0 0 0 0 -11.5225 -1.1777 -5.5212 H 0 0 0 0 0 0 -10.8435 0.4220 -5.7854 H 0 0 0 0 0 0 -9.7807 -0.9789 -5.6485 H 0 0 0 0 0 0 -10.5098 -1.2883 -3.2583 H 0 0 0 0 0 0 -11.5638 0.0978 -3.3943 H 0 0 0 0 0 0 -9.5768 1.5673 -3.8304 H 0 0 0 0 0 0 -8.5284 0.1733 -3.7089 H 0 0 0 0 0 0 -9.2296 -0.1452 -1.2965 H 0 0 0 0 0 0 -10.3556 1.1766 -1.4728 H 0 0 0 0 0 0 -8.5462 1.5440 0.6977 H 0 0 0 0 0 0 -9.5805 2.7737 0.0026 H 0 0 0 0 0 0 -7.7401 3.7976 1.3219 H 0 0 0 0 0 0 -7.6772 4.2958 -0.3471 H 0 0 0 0 0 0 -5.9843 2.1136 0.9536 H 0 0 0 0 0 0 -5.9109 3.0937 -1.9428 H 0 0 0 0 0 0 -4.8979 1.8565 -1.2531 H 0 0 0 0 0 0 -6.8301 0.3782 -0.8515 H 0 0 0 0 0 0 -6.7644 0.8651 -2.5293 H 0 0 0 0 0 0 -5.2852 4.4524 1.5039 H 0 0 0 0 0 0 -5.1428 4.8026 -0.2140 H 0 0 0 0 0 0 -2.2832 1.8835 1.7506 H 0 0 0 0 0 0 -0.2359 0.5263 1.8499 H 0 0 0 0 0 0 1.8327 1.3016 0.7392 H 0 0 0 0 0 0 -0.9985 5.7911 -0.9618 H 0 0 0 0 0 0 1.0823 6.4640 -2.0193 H 0 0 0 0 0 0 3.1167 5.0465 -1.8409 H 0 0 0 0 0 0 3.0324 2.9201 -0.5767 H 0 0 0 0 0 0 -8.3297 1.7795 -1.4012 N 0 3 0 0 0 0 -8.3977 2.5555 -2.0459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03805378 > 60.601 > 8.57051e-05 > 1 > ZINC03805378-1687 $$$$ ZINC03805391 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.1242 -12.1007 -4.5932 C 0 0 0 0 0 0 -7.2281 -11.6973 -3.1175 C 0 0 0 0 0 0 -6.6848 -10.2846 -2.8550 C 0 0 0 0 0 0 -6.7908 -9.8828 -1.3713 C 0 0 0 0 0 0 -6.9184 -7.9455 0.1550 C 0 0 0 0 0 0 -6.5718 -6.4571 0.3410 C 0 0 0 0 0 0 -5.0539 -6.2175 0.2807 C 0 0 0 0 0 0 -4.5052 -6.8077 -1.0321 C 0 0 0 0 0 0 -4.8886 -8.2890 -1.1946 C 0 0 0 0 0 0 -4.7174 -4.7229 0.4219 C 0 0 0 0 0 0 -3.3116 -4.5640 0.4933 O 0 0 0 0 0 0 -2.7784 -3.3325 0.3328 C 0 0 0 0 0 0 -3.4691 -2.3389 0.1082 O 0 0 0 0 0 0 -1.2896 -3.3281 0.4398 C 0 0 0 0 0 0 -0.5717 -4.4849 0.8309 C 0 0 0 0 0 0 0.8351 -4.4577 0.9280 C 0 0 0 0 0 0 1.5513 -3.2795 0.6366 C 0 0 0 0 0 0 0.8763 -2.1032 0.2425 C 0 0 0 0 0 0 -0.5472 -2.1601 0.1543 C 0 0 0 0 0 0 -1.0272 -0.9270 -0.2459 O 0 0 0 0 0 0 0.0373 -0.0677 -0.4164 C 0 0 0 0 0 0 1.2544 -0.7464 -0.1262 C 0 0 0 0 0 0 2.4519 -0.0046 -0.2533 C 0 0 0 0 0 0 2.4236 1.3499 -0.6515 C 0 0 0 0 0 0 1.1978 1.9909 -0.9311 C 0 0 0 0 0 0 -0.0110 1.2783 -0.8137 C 0 0 0 0 0 0 -6.0895 -12.0985 -4.9382 H 0 0 0 0 0 0 -7.5169 -13.1067 -4.7493 H 0 0 0 0 0 0 -7.6929 -11.4265 -5.2348 H 0 0 0 0 0 0 -6.6839 -12.4252 -2.5132 H 0 0 0 0 0 0 -8.2725 -11.7615 -2.8072 H 0 0 0 0 0 0 -7.2370 -9.5749 -3.4736 H 0 0 0 0 0 0 -5.6487 -10.2498 -3.1929 H 0 0 0 0 0 0 -6.2155 -10.5681 -0.7452 H 0 0 0 0 0 0 -7.8336 -9.9999 -1.0694 H 0 0 0 0 0 0 -6.5335 -8.5261 0.9961 H 0 0 0 0 0 0 -8.0041 -8.0598 0.1684 H 0 0 0 0 0 0 -6.9615 -6.1087 1.2997 H 0 0 0 0 0 0 -7.0743 -5.8584 -0.4213 H 0 0 0 0 0 0 -4.5913 -6.7407 1.1202 H 0 0 0 0 0 0 -4.8719 -6.2299 -1.8826 H 0 0 0 0 0 0 -3.4175 -6.7130 -1.0558 H 0 0 0 0 0 0 -4.3995 -8.8853 -0.4216 H 0 0 0 0 0 0 -4.5018 -8.6439 -2.1501 H 0 0 0 0 0 0 -5.1662 -4.3103 1.3268 H 0 0 0 0 0 0 -5.1245 -4.1672 -0.4250 H 0 0 0 0 0 0 -1.0862 -5.4036 1.0695 H 0 0 0 0 0 0 1.3723 -5.3450 1.2320 H 0 0 0 0 0 0 2.6286 -3.2705 0.7162 H 0 0 0 0 0 0 3.3979 -0.4808 -0.0419 H 0 0 0 0 0 0 3.3489 1.9011 -0.7422 H 0 0 0 0 0 0 1.1861 3.0281 -1.2341 H 0 0 0 0 0 0 -0.9581 1.7533 -1.0227 H 0 0 0 0 0 0 -6.3646 -8.4794 -1.1199 N 0 3 0 0 0 0 -6.7729 -7.9229 -1.8589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 54 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03805391 > 57.6997 > 8.36624e-05 > 1 > ZINC03805391-1688 $$$$ ZINC03805660 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 0.1614 4.3852 -0.0764 C 0 0 0 0 0 0 -1.0774 3.7284 -0.0720 C 0 0 0 0 0 0 -1.1341 2.3229 -0.0216 C 0 0 0 0 0 0 0.0434 1.5235 0.0334 C 0 0 0 0 0 0 1.2835 2.2177 0.0006 C 0 0 0 0 0 0 1.3410 3.6266 -0.0441 C 0 0 0 0 0 0 2.4931 1.5139 0.0078 C 0 0 0 0 0 0 2.5134 0.1143 0.0043 C 0 0 0 0 0 0 3.7205 -0.6095 -0.0281 C 0 0 0 0 0 0 3.7175 -2.0092 -0.0534 C 0 0 0 0 0 0 2.4937 -2.6923 -0.0591 C 0 0 0 0 0 0 1.2582 -2.0047 -0.0235 C 0 0 0 0 0 0 1.2776 -0.5865 0.0303 C 0 0 0 0 0 0 0.0240 0.0871 0.1042 C 0 0 0 0 0 0 -1.2368 -0.7411 0.2993 C 0 0 0 0 0 0 -2.2875 -0.2448 0.7117 O 0 0 0 0 0 0 -1.1946 -2.0733 0.0397 N 0 0 0 0 0 0 -0.0358 -2.7634 -0.0835 C 0 0 0 0 0 0 -0.0275 -3.9931 -0.1890 O 0 0 0 0 0 0 -2.4670 -2.8314 0.0040 C 0 0 0 0 0 0 -2.8454 -3.3722 1.4005 C 0 0 0 0 0 0 -4.0944 -5.3905 0.6131 C 0 0 0 0 0 0 -5.1626 -6.2773 1.2472 C 0 0 0 0 0 0 -5.0695 -5.9181 2.7266 C 0 0 0 0 0 0 -4.6583 -4.4397 2.7389 C 0 0 0 0 0 0 0.2079 5.4644 -0.1149 H 0 0 0 0 0 0 -1.9905 4.3053 -0.1116 H 0 0 0 0 0 0 -2.1260 1.9067 -0.0473 H 0 0 0 0 0 0 2.2938 4.1366 -0.0611 H 0 0 0 0 0 0 3.4281 2.0558 -0.0134 H 0 0 0 0 0 0 4.6652 -0.0840 -0.0405 H 0 0 0 0 0 0 4.6505 -2.5549 -0.0839 H 0 0 0 0 0 0 2.5074 -3.7731 -0.1028 H 0 0 0 0 0 0 -3.2728 -2.2069 -0.3887 H 0 0 0 0 0 0 -2.3942 -3.6454 -0.7203 H 0 0 0 0 0 0 -2.0514 -4.0080 1.7982 H 0 0 0 0 0 0 -2.9463 -2.5335 2.0928 H 0 0 0 0 0 0 -4.2733 -5.2252 -0.4507 H 0 0 0 0 0 0 -3.1188 -5.8718 0.7139 H 0 0 0 0 0 0 -4.9991 -7.3400 1.0580 H 0 0 0 0 0 0 -6.1499 -6.0202 0.8589 H 0 0 0 0 0 0 -4.2940 -6.5219 3.2022 H 0 0 0 0 0 0 -6.0008 -6.1036 3.2651 H 0 0 0 0 0 0 -3.9325 -4.2525 3.5332 H 0 0 0 0 0 0 -5.5214 -3.8005 2.9335 H 0 0 0 0 0 0 -4.1234 -4.1266 1.3881 N 0 3 0 0 0 0 -4.8168 -3.5322 0.9530 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03805660 > 70.1089 > 9.22136e-05 > 1 > ZINC03805660-1689 $$$$ ZINC03806339 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.7855 -1.9733 1.2427 C 0 0 0 0 0 0 0.0450 -0.0145 -0.0668 C 0 0 0 0 0 0 0.0495 1.5220 -0.1047 C 0 0 0 0 0 0 1.4467 2.1284 -0.0002 C 0 0 0 0 0 0 2.4714 1.3489 0.4112 C 0 0 0 0 0 0 2.3480 -0.1154 0.7949 C 0 0 0 0 0 0 1.6556 3.5555 -0.3551 C 0 0 0 0 0 0 0.5673 4.2614 -0.6026 N 0 0 0 0 0 0 0.7424 5.5562 -0.9151 C 0 0 0 0 0 0 2.0094 6.1559 -0.9841 C 0 0 0 0 0 0 3.0971 5.2994 -0.7043 C 0 0 0 0 0 0 2.8984 4.0068 -0.3776 N 0 0 0 0 0 0 4.5179 5.7067 -0.7497 C 0 0 0 0 0 0 5.0472 6.4083 -1.8554 C 0 0 0 0 0 0 6.3999 6.8011 -1.8911 C 0 0 0 0 0 0 7.2628 6.4905 -0.8126 C 0 0 0 0 0 0 6.7415 5.7833 0.2871 C 0 0 0 0 0 0 5.3878 5.3958 0.3182 C 0 0 0 0 0 0 8.5954 6.8326 -0.7587 O 0 0 0 0 0 0 9.1402 7.5795 -1.8371 C 0 0 0 0 0 0 2.1389 7.5869 -1.3119 C 0 0 0 0 0 0 2.7897 8.4797 -0.4326 C 0 0 0 0 0 0 2.9185 9.8450 -0.7511 C 0 0 0 0 0 0 2.3899 10.3505 -1.9630 C 0 0 0 0 0 0 1.7346 9.4619 -2.8355 C 0 0 0 0 0 0 1.6079 8.0973 -2.5158 C 0 0 0 0 0 0 2.4703 11.6671 -2.3581 O 0 0 0 0 0 0 3.1256 12.5872 -1.4972 C 0 0 0 0 0 0 1.0761 -2.5479 0.3613 H 0 0 0 0 0 0 1.4078 -2.2987 2.0781 H 0 0 0 0 0 0 -0.2476 -2.2279 1.4857 H 0 0 0 0 0 0 -0.9771 -0.3684 0.0809 H 0 0 0 0 0 0 0.3778 -0.4129 -1.0278 H 0 0 0 0 0 0 -0.4015 1.8401 -1.0468 H 0 0 0 0 0 0 -0.5685 1.9465 0.6880 H 0 0 0 0 0 0 3.4718 1.7598 0.4667 H 0 0 0 0 0 0 2.9201 -0.2902 1.7078 H 0 0 0 0 0 0 2.8058 -0.7159 0.0062 H 0 0 0 0 0 0 -0.1536 6.1280 -1.1080 H 0 0 0 0 0 0 4.4030 6.6567 -2.6864 H 0 0 0 0 0 0 6.7497 7.3415 -2.7577 H 0 0 0 0 0 0 7.3908 5.5398 1.1156 H 0 0 0 0 0 0 5.0071 4.8556 1.1720 H 0 0 0 0 0 0 9.0850 7.0246 -2.7746 H 0 0 0 0 0 0 8.6344 8.5389 -1.9540 H 0 0 0 0 0 0 10.1920 7.7845 -1.6378 H 0 0 0 0 0 0 3.2041 8.1229 0.4994 H 0 0 0 0 0 0 3.4289 10.4848 -0.0478 H 0 0 0 0 0 0 1.3267 9.8362 -3.7632 H 0 0 0 0 0 0 1.1045 7.4454 -3.2149 H 0 0 0 0 0 0 2.6246 12.6551 -0.5305 H 0 0 0 0 0 0 4.1711 12.3160 -1.3451 H 0 0 0 0 0 0 3.1052 13.5792 -1.9485 H 0 0 0 0 0 0 0.9326 -0.5171 1.0093 N 0 3 2 0 0 0 0.6297 -0.0574 1.8583 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 54 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03806339 > 54_R_6_2_1_55 > -52.7789 > 0.000124774 > 1 > 54_R_6_2_1_55 > 54_R_6_2_1_55 > ZINC03806339-1690 $$$$ ZINC03806406 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.9570 -3.4732 -0.5770 C 0 0 0 0 0 0 -2.5448 -3.3372 -0.4845 O 0 0 0 0 0 0 -1.7601 -4.4468 -0.7423 C 0 0 0 0 0 0 -2.2962 -5.6855 -1.1803 C 0 0 0 0 0 0 -1.4534 -6.7743 -1.4702 C 0 0 0 0 0 0 -0.0618 -6.6429 -1.3314 C 0 0 0 0 0 0 0.4847 -5.4228 -0.8966 C 0 0 0 0 0 0 -0.3508 -4.3261 -0.5916 C 0 0 0 0 0 0 0.2208 -3.1718 -0.1696 N 0 0 0 0 0 0 -0.2392 -2.4478 1.0122 C 0 0 0 0 0 0 -0.6431 -1.0078 0.6543 C 0 0 0 0 0 0 0.8708 -1.0791 -1.2951 C 0 0 0 0 0 0 1.2788 -2.5166 -0.9299 C 0 0 0 0 0 0 0.1591 1.1166 -0.3440 C 0 0 0 0 0 0 1.4552 1.9393 -0.5148 C 0 0 1 0 0 0 1.9203 1.6382 -1.4548 H 0 0 0 0 0 0 1.1799 3.4547 -0.6393 C 0 0 0 0 0 0 2.3572 4.1820 -1.0759 N 0 0 0 0 0 0 2.6747 4.5577 -2.3769 C 0 0 0 0 0 0 3.8846 5.2117 -2.3151 C 0 0 0 0 0 0 4.3242 5.2430 -0.9959 N 0 0 0 0 0 0 3.3689 4.6287 -0.3156 C 0 0 0 0 0 0 2.4304 1.6232 0.6144 C 0 0 0 0 0 0 2.0829 1.8749 1.9616 C 0 0 0 0 0 0 2.9785 1.5463 2.9966 C 0 0 0 0 0 0 4.2255 0.9691 2.6931 C 0 0 0 0 0 0 4.5810 0.7269 1.3533 C 0 0 0 0 0 0 3.6875 1.0533 0.3161 C 0 0 0 0 0 0 -4.2694 -3.7166 -1.5935 H 0 0 0 0 0 0 -4.3321 -4.2341 0.1091 H 0 0 0 0 0 0 -4.4290 -2.5286 -0.3073 H 0 0 0 0 0 0 -3.3570 -5.8318 -1.3123 H 0 0 0 0 0 0 -1.8764 -7.7121 -1.8029 H 0 0 0 0 0 0 0.5857 -7.4796 -1.5530 H 0 0 0 0 0 0 1.5556 -5.3446 -0.7808 H 0 0 0 0 0 0 0.5661 -2.4429 1.7488 H 0 0 0 0 0 0 -1.0713 -2.9687 1.4904 H 0 0 0 0 0 0 -0.8808 -0.4675 1.5720 H 0 0 0 0 0 0 -1.5498 -1.0133 0.0471 H 0 0 0 0 0 0 0.0512 -1.1050 -2.0161 H 0 0 0 0 0 0 1.7107 -0.5908 -1.7894 H 0 0 0 0 0 0 2.1964 -2.5200 -0.3386 H 0 0 0 0 0 0 1.4984 -3.0749 -1.8426 H 0 0 0 0 0 0 -0.4927 1.2259 -1.2128 H 0 0 0 0 0 0 -0.3961 1.5261 0.5018 H 0 0 0 0 0 0 0.3900 3.6386 -1.3689 H 0 0 0 0 0 0 0.8343 3.8814 0.3035 H 0 0 0 0 0 0 2.0418 4.3511 -3.2274 H 0 0 0 0 0 0 4.4675 5.6580 -3.1090 H 0 0 0 0 0 0 3.4165 4.4874 0.7552 H 0 0 0 0 0 0 1.1392 2.3339 2.2211 H 0 0 0 0 0 0 2.7198 1.7492 4.0271 H 0 0 0 0 0 0 4.9193 0.7297 3.4878 H 0 0 0 0 0 0 5.5502 0.3050 1.1233 H 0 0 0 0 0 0 3.9926 0.8786 -0.7068 H 0 0 0 0 0 0 0.4468 -0.3207 -0.0867 N 0 3 0 0 0 0 1.2426 -0.3357 0.5400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 56 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03806406 > 15_R_14_17_23_16 > 61.0591 > 5.92849e-05 > 1 > 15_R_14_17_23_16 > 15_R_14_17_23_16 > ZINC03806406-1691 $$$$ ZINC03806406 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.9962 -3.4294 -0.6328 C 0 0 0 0 0 0 -2.5814 -3.3203 -0.5358 O 0 0 0 0 0 0 -1.8220 -4.4553 -0.7581 C 0 0 0 0 0 0 -2.3803 -5.6831 -1.1984 C 0 0 0 0 0 0 -1.5610 -6.7987 -1.4509 C 0 0 0 0 0 0 -0.1708 -6.7054 -1.2723 C 0 0 0 0 0 0 0.3979 -5.4964 -0.8353 C 0 0 0 0 0 0 -0.4148 -4.3731 -0.5675 C 0 0 0 0 0 0 0.1759 -3.2298 -0.1413 N 0 0 0 0 0 0 -0.2924 -2.4928 1.0284 C 0 0 0 0 0 0 -0.6498 -1.0440 0.6575 C 0 0 0 0 0 0 0.8953 -1.1612 -1.2620 C 0 0 0 0 0 0 1.2624 -2.6070 -0.8857 C 0 0 0 0 0 0 0.2138 1.0593 -0.3337 C 0 0 0 0 0 0 1.5114 1.8830 -0.5594 C 0 0 1 0 0 0 1.9494 1.5637 -1.5065 H 0 0 0 0 0 0 1.2332 3.4048 -0.6930 C 0 0 0 0 0 0 2.4204 4.2030 -1.0647 N 0 0 0 0 0 0 2.7410 4.6832 -2.3132 C 0 0 0 0 0 0 3.9113 5.3890 -2.1794 C 0 0 0 0 0 0 3.3507 4.5994 -0.1776 C 0 0 0 0 0 0 2.5196 1.5993 0.5461 C 0 0 0 0 0 0 2.2113 1.8891 1.8956 C 0 0 0 0 0 0 3.1488 1.6153 2.9089 C 0 0 0 0 0 0 4.3961 1.0523 2.5820 C 0 0 0 0 0 0 4.7085 0.7636 1.2408 C 0 0 0 0 0 0 3.7742 1.0361 0.2242 C 0 0 0 0 0 0 -4.3095 -3.6776 -1.6479 H 0 0 0 0 0 0 -4.3895 -4.1756 0.0595 H 0 0 0 0 0 0 -4.4512 -2.4732 -0.3751 H 0 0 0 0 0 0 -3.4407 -5.8020 -1.3605 H 0 0 0 0 0 0 -2.0010 -7.7285 -1.7849 H 0 0 0 0 0 0 0.4573 -7.5641 -1.4645 H 0 0 0 0 0 0 1.4666 -5.4492 -0.6881 H 0 0 0 0 0 0 0.4937 -2.5101 1.7853 H 0 0 0 0 0 0 -1.1501 -2.9911 1.4854 H 0 0 0 0 0 0 -0.8964 -0.4973 1.5690 H 0 0 0 0 0 0 -1.5440 -1.0306 0.0316 H 0 0 0 0 0 0 0.0848 -1.1729 -1.9940 H 0 0 0 0 0 0 1.7538 -0.6981 -1.7476 H 0 0 0 0 0 0 2.1699 -2.6347 -0.2799 H 0 0 0 0 0 0 1.4796 -3.1762 -1.7924 H 0 0 0 0 0 0 -0.4649 1.1617 -1.1829 H 0 0 0 0 0 0 -0.3159 1.4832 0.5215 H 0 0 0 0 0 0 0.4748 3.5798 -1.4583 H 0 0 0 0 0 0 0.8280 3.8172 0.2330 H 0 0 0 0 0 0 2.1325 4.5120 -3.1946 H 0 0 0 0 0 0 4.5021 5.9305 -2.9112 H 0 0 0 0 0 0 3.3724 4.3824 0.8800 H 0 0 0 0 0 0 1.2620 2.3236 2.1789 H 0 0 0 0 0 0 2.9167 1.8326 3.9438 H 0 0 0 0 0 0 5.1150 0.8387 3.3628 H 0 0 0 0 0 0 5.6700 0.3294 0.9981 H 0 0 0 0 0 0 4.0430 0.8061 -0.7984 H 0 0 0 0 0 0 0.4736 -0.3846 -0.0630 N 0 3 0 0 0 0 1.2522 -0.4329 0.5821 H 0 0 0 0 0 0 4.2586 5.3147 -0.8554 N 0 3 0 0 0 0 5.0811 5.7514 -0.4459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 55 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 55 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 57 1 0 0 0 21 49 1 0 0 0 21 57 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03806406 > 15_R_14_17_22_16 > 137.194 > 6.17917e-05 > 1 > 15_R_14_17_22_16 > 15_R_14_17_22_16 > ZINC03806406-1692 $$$$ ZINC03806616 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.1968 -0.6673 0.7287 C 0 0 0 0 0 0 2.4151 0.0038 0.9402 C 0 0 0 0 0 0 2.5064 1.3710 0.6273 C 0 0 0 0 0 0 0.2262 1.4253 -0.0963 C 0 0 0 0 0 0 0.0962 0.0472 0.2061 C 0 0 0 0 0 0 -0.7904 2.1769 -0.6044 N 0 0 0 0 0 0 -1.7346 1.6489 -1.5965 C 0 0 0 0 0 0 -3.1659 2.2113 -1.4354 C 0 0 0 0 0 0 -2.2619 4.1948 -0.3110 C 0 0 0 0 0 0 -0.8290 3.6381 -0.4692 C 0 0 0 0 0 0 -4.5560 4.2679 -1.2216 C 0 0 0 0 0 0 -5.3990 4.1573 -2.5079 C 0 0 0 0 0 0 -6.7501 4.8763 -2.3711 C 0 0 0 0 0 0 -7.6028 4.8133 -3.6489 C 0 0 0 0 0 0 -8.8883 5.5989 -3.4981 C 0 0 0 0 0 0 -10.0968 4.9646 -3.1481 C 0 0 0 0 0 0 -11.2556 5.7462 -3.0192 C 0 0 0 0 0 0 -11.1668 7.1299 -3.2492 C 0 0 0 0 0 0 -10.0150 7.7421 -3.5843 N 0 0 0 0 0 0 -8.9101 6.9909 -3.7178 C 0 0 0 0 0 0 1.1110 -1.7193 0.9694 H 0 0 0 0 0 0 3.2735 -0.5267 1.3391 H 0 0 0 0 0 0 3.4136 1.9529 0.7586 H 0 0 0 0 0 0 -0.8307 -0.4914 0.0722 H 0 0 0 0 0 0 -1.3506 1.8991 -2.5874 H 0 0 0 0 0 0 -1.7757 0.5600 -1.5720 H 0 0 0 0 0 0 -3.6187 1.8021 -0.5295 H 0 0 0 0 0 0 -3.7765 1.8595 -2.2684 H 0 0 0 0 0 0 -2.6542 3.9161 0.6698 H 0 0 0 0 0 0 -2.2262 5.2863 -0.3272 H 0 0 0 0 0 0 -0.2438 3.9519 0.3978 H 0 0 0 0 0 0 -0.3452 4.0808 -1.3418 H 0 0 0 0 0 0 -5.0765 3.7981 -0.3839 H 0 0 0 0 0 0 -4.4752 5.3275 -0.9682 H 0 0 0 0 0 0 -4.8578 4.5912 -3.3507 H 0 0 0 0 0 0 -5.5915 3.1145 -2.7622 H 0 0 0 0 0 0 -7.3192 4.4495 -1.5430 H 0 0 0 0 0 0 -6.5803 5.9237 -2.1144 H 0 0 0 0 0 0 -7.0508 5.2180 -4.4991 H 0 0 0 0 0 0 -7.8422 3.7791 -3.9020 H 0 0 0 0 0 0 -10.1394 3.8987 -2.9784 H 0 0 0 0 0 0 -12.2034 5.2999 -2.7546 H 0 0 0 0 0 0 -12.0395 7.7598 -3.1583 H 0 0 0 0 0 0 -8.0083 7.5185 -3.9920 H 0 0 0 0 0 0 1.4239 2.0179 0.1307 N 0 3 0 0 0 0 1.5603 3.0054 -0.0928 H 0 0 0 0 0 0 -3.1857 3.6990 -1.3671 N 0 3 0 0 0 0 -2.8403 4.0557 -2.2498 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 45 2 0 0 0 5 24 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 47 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 M CHG 2 45 1 47 1 M END > ZINC03806616 > 90.7865 > 7.0989e-05 > 1 > ZINC03806616-1693 $$$$ ZINC03806620 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -9.4564 5.1617 -7.5380 C 0 0 0 0 0 0 -10.5716 6.0091 -7.6264 C 0 0 0 0 0 0 -11.1385 6.5284 -6.4507 C 0 0 0 0 0 0 -10.6186 6.2150 -5.1819 C 0 0 0 0 0 0 -9.4886 5.3517 -5.0849 C 0 0 0 0 0 0 -8.9171 4.8367 -6.2798 C 0 0 0 0 0 0 -8.9776 5.0622 -3.7844 C 0 0 0 0 0 0 -9.6295 5.6397 -2.6704 C 0 0 0 0 0 0 -10.7372 6.4711 -2.8814 C 0 0 0 0 0 0 -11.2080 6.7563 -4.1006 N 0 0 0 0 0 0 -7.8237 4.1532 -3.5245 C 0 0 0 0 0 0 -7.5458 3.1505 -4.1811 O 0 0 0 0 0 0 -6.9009 4.5272 -2.3530 C 0 0 0 0 0 0 -5.5365 3.8039 -2.4148 C 0 0 0 0 0 0 -4.5830 4.1928 -1.2713 C 0 0 0 0 0 0 -2.2067 4.2631 -0.5892 C 0 0 0 0 0 0 -0.7979 3.6516 -0.7644 C 0 0 0 0 0 0 -0.7731 2.1950 -0.5822 N 0 0 0 0 0 0 -1.8172 1.4861 -1.3317 C 0 0 0 0 0 0 -3.2229 2.1037 -1.1521 C 0 0 0 0 0 0 0.2954 1.5473 -0.0384 C 0 0 0 0 0 0 0.2036 0.2671 0.5617 C 0 0 0 0 0 0 1.3571 -0.3436 1.1016 C 0 0 0 0 0 0 2.5892 0.3320 1.0330 C 0 0 0 0 0 0 2.6415 1.6003 0.4295 C 0 0 0 0 0 0 -9.0191 4.7568 -8.4416 H 0 0 0 0 0 0 -10.9932 6.2602 -8.5902 H 0 0 0 0 0 0 -11.9966 7.1812 -6.5118 H 0 0 0 0 0 0 -8.0628 4.1800 -6.2740 H 0 0 0 0 0 0 -9.3307 5.4440 -1.6522 H 0 0 0 0 0 0 -11.2613 6.9189 -2.0489 H 0 0 0 0 0 0 -7.4153 4.2783 -1.4249 H 0 0 0 0 0 0 -6.7633 5.6091 -2.3659 H 0 0 0 0 0 0 -5.0709 4.0228 -3.3781 H 0 0 0 0 0 0 -5.7253 2.7296 -2.4013 H 0 0 0 0 0 0 -5.0213 3.9359 -0.3043 H 0 0 0 0 0 0 -4.4794 5.2802 -1.2784 H 0 0 0 0 0 0 -2.4966 4.2139 0.4630 H 0 0 0 0 0 0 -2.1719 5.3236 -0.8480 H 0 0 0 0 0 0 -0.1264 4.1316 -0.0493 H 0 0 0 0 0 0 -0.4056 3.8838 -1.7563 H 0 0 0 0 0 0 -1.5399 1.5043 -2.3876 H 0 0 0 0 0 0 -1.8572 0.4301 -1.0649 H 0 0 0 0 0 0 -3.5789 1.9139 -0.1371 H 0 0 0 0 0 0 -3.9143 1.5884 -1.8202 H 0 0 0 0 0 0 -0.7305 -0.2690 0.6458 H 0 0 0 0 0 0 1.3013 -1.3193 1.5671 H 0 0 0 0 0 0 3.4879 -0.1202 1.4397 H 0 0 0 0 0 0 3.5560 2.1778 0.3354 H 0 0 0 0 0 0 -3.2341 3.5707 -1.4131 N 0 3 0 0 0 0 -2.9763 3.7109 -2.3826 H 0 0 0 0 0 0 1.5091 2.1499 -0.0728 N 0 3 0 0 0 0 1.6174 3.0647 -0.5144 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 52 2 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03806620 > 103.747 > 6.6788e-05 > 1 > ZINC03806620-1694 $$$$ ZINC03806675 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 10.9988 -2.6675 2.1227 C 0 0 0 0 0 0 9.9761 -1.7584 1.5196 C 0 0 0 0 0 0 8.9304 -1.0973 2.1225 C 0 0 0 0 0 0 8.2734 -0.3841 1.1236 N 0 0 0 0 0 0 8.9771 -0.6241 0.0036 C 0 0 0 0 0 0 9.9923 -1.4549 0.1640 N 0 0 0 0 0 0 7.1111 0.4753 1.3070 C 0 0 2 0 0 0 6.5915 0.0745 2.1780 H 0 0 0 0 0 0 6.1339 0.4386 0.1080 C 0 0 0 0 0 0 4.4168 1.8482 -0.9980 C 0 0 0 0 0 0 3.3467 2.9290 -0.7655 C 0 0 0 0 0 0 2.3540 2.4690 0.1989 N 0 0 0 0 0 0 2.8906 1.9849 1.4675 C 0 0 0 0 0 0 3.9607 0.9051 1.2368 C 0 0 0 0 0 0 1.0356 2.4091 -0.1103 C 0 0 0 0 0 0 0.4061 3.5676 -0.6159 C 0 0 0 0 0 0 -0.9606 3.5567 -0.9449 C 0 0 0 0 0 0 -1.7100 2.3809 -0.7752 C 0 0 0 0 0 0 -1.0921 1.2165 -0.2831 C 0 0 0 0 0 0 0.2868 1.2105 0.0516 C 0 0 0 0 0 0 0.9467 0.0806 0.5005 O 0 0 0 0 0 0 0.1916 -1.1074 0.7003 C 0 0 0 0 0 0 7.5237 1.9070 1.6288 C 0 0 0 0 0 0 8.2806 2.6687 0.7090 C 0 0 0 0 0 0 8.6078 4.0072 0.9967 C 0 0 0 0 0 0 8.1825 4.5935 2.2031 C 0 0 0 0 0 0 7.4364 3.8387 3.1270 C 0 0 0 0 0 0 7.1087 2.4995 2.8426 C 0 0 0 0 0 0 12.0004 -2.2474 2.0279 H 0 0 0 0 0 0 10.8108 -2.8376 3.1827 H 0 0 0 0 0 0 11.0024 -3.6385 1.6271 H 0 0 0 0 0 0 8.6225 -1.0829 3.1586 H 0 0 0 0 0 0 8.7497 -0.1928 -0.9598 H 0 0 0 0 0 0 5.7643 -0.5741 -0.0646 H 0 0 0 0 0 0 6.6754 0.7230 -0.7948 H 0 0 0 0 0 0 3.9726 0.9994 -1.5222 H 0 0 0 0 0 0 5.1937 2.2524 -1.6492 H 0 0 0 0 0 0 2.8715 3.1796 -1.7164 H 0 0 0 0 0 0 3.8006 3.8505 -0.3962 H 0 0 0 0 0 0 3.3172 2.8318 2.0078 H 0 0 0 0 0 0 2.0934 1.6000 2.1068 H 0 0 0 0 0 0 3.4966 0.0009 0.8393 H 0 0 0 0 0 0 4.3980 0.6350 2.1978 H 0 0 0 0 0 0 0.9631 4.4847 -0.7386 H 0 0 0 0 0 0 -1.4354 4.4515 -1.3223 H 0 0 0 0 0 0 -2.7617 2.3702 -1.0262 H 0 0 0 0 0 0 -1.7068 0.3357 -0.1800 H 0 0 0 0 0 0 -0.2415 -1.4679 -0.2339 H 0 0 0 0 0 0 0.8461 -1.8913 1.0810 H 0 0 0 0 0 0 -0.6022 -0.9589 1.4339 H 0 0 0 0 0 0 8.6341 2.2380 -0.2173 H 0 0 0 0 0 0 9.1996 4.5848 0.2994 H 0 0 0 0 0 0 8.4455 5.6183 2.4284 H 0 0 0 0 0 0 7.1295 4.2884 4.0618 H 0 0 0 0 0 0 6.5483 1.9361 3.5759 H 0 0 0 0 0 0 5.0018 1.3869 0.2894 N 0 3 0 0 0 0 5.3984 2.2181 0.7107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 56 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03806675 > 7_S_4_9_23_8 > 58.4866 > 6.08891e-05 > 1 > 7_S_4_9_23_8 > 7_S_4_9_23_8 > ZINC03806675-1695 $$$$ ZINC03806675 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 10.5680 -3.1431 0.8400 C 0 0 0 0 0 0 9.8378 -1.8841 1.1945 C 0 0 0 0 0 0 8.5506 -1.4715 0.9393 C 0 0 0 0 0 0 8.4008 -0.2133 1.4847 N 0 0 0 0 0 0 9.5452 0.1276 2.1083 C 0 0 0 0 0 0 7.1759 0.6362 1.5324 C 0 0 2 0 0 0 6.6694 0.3427 2.4537 H 0 0 0 0 0 0 6.2012 0.4149 0.3402 C 0 0 0 0 0 0 4.4531 1.5464 -1.0190 C 0 0 0 0 0 0 3.3754 2.6442 -1.0146 C 0 0 0 0 0 0 2.4034 2.3969 0.0428 N 0 0 0 0 0 0 2.9582 2.2133 1.3791 C 0 0 0 0 0 0 4.0322 1.1136 1.3752 C 0 0 0 0 0 0 1.0785 2.2799 -0.2205 C 0 0 0 0 0 0 0.4405 3.3030 -0.9559 C 0 0 0 0 0 0 -0.9327 3.2282 -1.2466 C 0 0 0 0 0 0 -1.6801 2.1231 -0.8073 C 0 0 0 0 0 0 -1.0540 1.0919 -0.0834 C 0 0 0 0 0 0 0.3316 1.1511 0.2172 C 0 0 0 0 0 0 0.9988 0.1431 0.8912 O 0 0 0 0 0 0 0.2348 -0.9457 1.3955 C 0 0 0 0 0 0 7.5319 2.1163 1.6344 C 0 0 0 0 0 0 8.2148 2.7681 0.5807 C 0 0 0 0 0 0 8.5130 4.1403 0.6743 C 0 0 0 0 0 0 8.1327 4.8679 1.8168 C 0 0 0 0 0 0 7.4568 4.2240 2.8694 C 0 0 0 0 0 0 7.1566 2.8519 2.7809 C 0 0 0 0 0 0 10.8810 -3.6735 1.7408 H 0 0 0 0 0 0 9.9289 -3.8101 0.2596 H 0 0 0 0 0 0 11.4544 -2.9201 0.2441 H 0 0 0 0 0 0 7.7653 -2.0031 0.4149 H 0 0 0 0 0 0 9.7402 1.0381 2.6573 H 0 0 0 0 0 0 5.8137 -0.6053 0.3313 H 0 0 0 0 0 0 6.7642 0.5341 -0.5874 H 0 0 0 0 0 0 4.0073 0.6023 -1.3395 H 0 0 0 0 0 0 5.2158 1.8032 -1.7561 H 0 0 0 0 0 0 2.8826 2.6745 -1.9892 H 0 0 0 0 0 0 3.8210 3.6295 -0.8654 H 0 0 0 0 0 0 3.3829 3.1624 1.7109 H 0 0 0 0 0 0 2.1714 1.9767 2.0987 H 0 0 0 0 0 0 3.5652 0.1442 1.1916 H 0 0 0 0 0 0 4.4811 1.0634 2.3670 H 0 0 0 0 0 0 0.9938 4.1686 -1.2889 H 0 0 0 0 0 0 -1.4153 4.0208 -1.8015 H 0 0 0 0 0 0 -2.7372 2.0646 -1.0285 H 0 0 0 0 0 0 -1.6699 0.2600 0.2222 H 0 0 0 0 0 0 -0.2307 -1.5148 0.5895 H 0 0 0 0 0 0 0.8895 -1.6260 1.9397 H 0 0 0 0 0 0 -0.5353 -0.6073 2.0905 H 0 0 0 0 0 0 8.5266 2.2348 -0.3073 H 0 0 0 0 0 0 9.0391 4.6441 -0.1267 H 0 0 0 0 0 0 8.3654 5.9228 1.8894 H 0 0 0 0 0 0 7.1740 4.7908 3.7475 H 0 0 0 0 0 0 6.6399 2.3851 3.6094 H 0 0 0 0 0 0 5.0608 1.3801 0.3310 N 0 3 0 0 0 0 5.4363 2.2949 0.5519 H 0 0 0 0 0 0 10.4166 -0.8696 1.9133 N 0 3 0 0 0 0 11.3719 -0.8768 2.2658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 32 1 0 0 0 5 57 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 55 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03806675 > 6_S_4_8_22_7 > 150.129 > 5.34391e-05 > 1 > 6_S_4_8_22_7 > 6_S_4_8_22_7 > ZINC03806675-1696 $$$$ ZINC03806997 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.8902 0.5433 2.7277 C 0 0 0 0 0 0 3.5182 0.6176 1.4130 N 0 0 0 0 0 0 4.8837 0.1073 1.3356 C 0 0 0 0 0 0 5.0216 -1.0016 0.2745 C 0 0 0 0 0 0 6.4783 -1.4033 -0.0303 C 0 0 0 0 0 0 7.2473 -0.2804 -0.7582 C 0 0 0 0 0 0 8.6706 -0.7117 -1.1502 C 0 0 0 0 0 0 7.9595 -3.0652 -1.2765 C 0 0 0 0 0 0 6.5206 -2.6774 -0.8945 C 0 0 0 0 0 0 9.9867 -2.3446 -2.4879 C 0 0 0 0 0 0 10.4845 -1.3625 -3.5306 C 0 0 0 0 0 0 9.9688 -1.4062 -4.8448 C 0 0 0 0 0 0 10.4159 -0.4828 -5.8093 C 0 0 0 0 0 0 11.3803 0.4835 -5.4668 C 0 0 0 0 0 0 11.9035 0.5245 -4.1608 C 0 0 0 0 0 0 11.4592 -0.3974 -3.1938 C 0 0 0 0 0 0 3.0028 1.3857 0.4237 C 0 0 0 0 0 0 1.6383 1.5534 0.0890 C 0 0 0 0 0 0 0.4431 1.0443 0.6453 C 0 0 0 0 0 0 -0.7948 1.4097 0.0655 C 0 0 0 0 0 0 -0.8531 2.2717 -1.0679 C 0 0 0 0 0 0 0.3491 2.7619 -1.6231 C 0 0 0 0 0 0 1.5624 2.3852 -1.0307 C 0 0 0 0 0 0 2.8777 2.6818 -1.3598 O 0 0 0 0 0 0 3.7645 2.0342 -0.4551 N 0 0 0 0 0 0 -2.0223 2.6655 -1.6808 O 0 0 0 0 0 0 -3.2543 2.2266 -1.1263 C 0 0 0 0 0 0 2.1785 1.3576 2.8732 H 0 0 0 0 0 0 2.3573 -0.4012 2.8418 H 0 0 0 0 0 0 3.6254 0.6188 3.5297 H 0 0 0 0 0 0 5.5415 0.9476 1.1136 H 0 0 0 0 0 0 5.2080 -0.2768 2.3036 H 0 0 0 0 0 0 4.4615 -1.8713 0.6221 H 0 0 0 0 0 0 4.5391 -0.6932 -0.6544 H 0 0 0 0 0 0 6.9767 -1.6155 0.9178 H 0 0 0 0 0 0 6.6966 0.0314 -1.6481 H 0 0 0 0 0 0 7.3138 0.6076 -0.1283 H 0 0 0 0 0 0 9.2723 -0.8731 -0.2538 H 0 0 0 0 0 0 9.1400 0.1066 -1.6983 H 0 0 0 0 0 0 8.5207 -3.3451 -0.3826 H 0 0 0 0 0 0 7.9308 -3.9480 -1.9178 H 0 0 0 0 0 0 6.0526 -3.5042 -0.3564 H 0 0 0 0 0 0 5.9238 -2.5334 -1.7974 H 0 0 0 0 0 0 10.7028 -2.4304 -1.6681 H 0 0 0 0 0 0 9.9371 -3.3287 -2.9581 H 0 0 0 0 0 0 9.2364 -2.1465 -5.1352 H 0 0 0 0 0 0 10.0264 -0.5157 -6.8179 H 0 0 0 0 0 0 11.7262 1.1893 -6.2099 H 0 0 0 0 0 0 12.6516 1.2631 -3.9064 H 0 0 0 0 0 0 11.8799 -0.3522 -2.1987 H 0 0 0 0 0 0 0.4671 0.3830 1.4975 H 0 0 0 0 0 0 -1.6942 1.0107 0.5104 H 0 0 0 0 0 0 0.3367 3.4097 -2.4867 H 0 0 0 0 0 0 -3.3416 1.1398 -1.1586 H 0 0 0 0 0 0 -3.3742 2.5695 -0.0977 H 0 0 0 0 0 0 -4.0781 2.6398 -1.7085 H 0 0 0 0 0 0 8.6501 -1.9499 -1.9756 N 0 3 0 0 0 0 8.1023 -1.7316 -2.7968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 57 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 57 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 57 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 17 25 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03806997 > 52.703 > 5.43741e-05 > 1 > ZINC03806997-1697 $$$$ ZINC03807025 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4651 -7.0012 0.0729 C 0 0 0 0 0 0 1.6667 -6.1720 -1.1065 N 0 0 0 0 0 0 1.2732 -4.8535 -1.1656 C 0 0 0 0 0 0 0.7274 -4.2181 -0.2596 O 0 0 0 0 0 0 1.5936 -4.3603 -2.3844 O 0 0 0 0 0 0 1.2950 -3.0565 -2.7065 C 0 0 0 0 0 0 0.5368 -2.7905 -3.8631 C 0 0 0 0 0 0 0.1573 -1.4709 -4.1737 C 0 0 0 0 0 0 0.5185 -0.4085 -3.3222 C 0 0 0 0 0 0 1.3007 -0.6574 -2.1699 C 0 0 0 0 0 0 1.7134 -1.9776 -1.8953 C 0 0 0 0 0 0 1.6375 0.4300 -1.1584 C 0 0 1 0 0 0 2.5144 0.1176 -0.5854 H 0 0 0 0 0 0 1.9572 1.8186 -1.7294 C 0 0 0 0 0 0 1.6314 2.7396 -0.5592 C 0 0 0 0 0 0 0.4273 2.0675 0.1105 C 0 0 0 0 0 0 0.5276 -0.2867 0.9573 C 0 0 0 0 0 0 -0.8450 -0.3965 1.6427 C 0 0 0 0 0 0 -0.7875 -1.3278 2.8352 C 0 0 0 0 0 0 -0.7682 -2.7256 2.6381 C 0 0 0 0 0 0 -0.6984 -3.5941 3.7438 C 0 0 0 0 0 0 -0.6506 -3.0707 5.0498 C 0 0 0 0 0 0 -0.6731 -1.6774 5.2504 C 0 0 0 0 0 0 -0.7409 -0.8060 4.1461 C 0 0 0 0 0 0 0.4037 -7.0797 0.3139 H 0 0 0 0 0 0 1.8509 -8.0065 -0.0984 H 0 0 0 0 0 0 1.9816 -6.5797 0.9366 H 0 0 0 0 0 0 2.0986 -6.5563 -1.9339 H 0 0 0 0 0 0 0.2283 -3.6043 -4.5049 H 0 0 0 0 0 0 -0.4334 -1.2809 -5.0596 H 0 0 0 0 0 0 0.1723 0.5820 -3.5783 H 0 0 0 0 0 0 2.3100 -2.1900 -1.0189 H 0 0 0 0 0 0 2.9884 1.9064 -2.0761 H 0 0 0 0 0 0 1.3107 2.0877 -2.5634 H 0 0 0 0 0 0 1.4264 3.7657 -0.8700 H 0 0 0 0 0 0 2.4752 2.7696 0.1330 H 0 0 0 0 0 0 -0.5017 2.4649 -0.3021 H 0 0 0 0 0 0 0.4136 2.2653 1.1842 H 0 0 0 0 0 0 0.8219 -1.2887 0.6412 H 0 0 0 0 0 0 1.2869 0.0422 1.6695 H 0 0 0 0 0 0 -1.2023 0.5795 1.9737 H 0 0 0 0 0 0 -1.5926 -0.7804 0.9463 H 0 0 0 0 0 0 -0.8051 -3.1489 1.6435 H 0 0 0 0 0 0 -0.6838 -4.6641 3.5905 H 0 0 0 0 0 0 -0.6007 -3.7389 5.8982 H 0 0 0 0 0 0 -0.6413 -1.2796 6.2551 H 0 0 0 0 0 0 -0.7605 0.2599 4.3220 H 0 0 0 0 0 0 0.5053 0.6206 -0.2202 N 0 3 2 0 0 0 -0.3181 0.3830 -0.7570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 48 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03807025 > 12_R_48_10_14_13 > 48_R_12_17_16_49 > 40.1232 > 5.97501e-05 > 1 > 12_R_48_10_14_13 > 48_R_12_17_16_49 > 12_R_48_10_14_13 > 48_R_12_17_16_49 > ZINC03807025-1698 $$$$ ZINC03808439 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.4005 -2.9629 1.1911 C 0 0 0 0 0 0 1.2558 -2.1597 0.9409 O 0 0 0 0 0 0 1.4471 -0.8754 0.4842 C 0 0 0 0 0 0 0.2925 -0.1128 0.2290 C 0 0 0 0 0 0 0.3888 1.2101 -0.2413 C 0 0 0 0 0 0 1.6510 1.8031 -0.4657 C 0 0 0 0 0 0 2.8115 1.0390 -0.2076 C 0 0 0 0 0 0 2.7142 -0.2858 0.2605 C 0 0 0 0 0 0 1.7458 3.0794 -0.9148 N 0 0 0 0 0 0 0.8676 3.6091 -1.9592 C 0 0 0 0 0 0 0.3379 5.0050 -1.5949 C 0 0 0 0 0 0 2.3094 5.3785 -0.1644 C 0 0 0 0 0 0 2.8323 3.9730 -0.5112 C 0 0 0 0 0 0 1.0400 7.3286 -1.0265 C 0 0 0 0 0 0 0.5763 8.0244 -2.3060 C 0 0 0 0 0 0 -0.5770 8.7285 -2.3566 C 0 0 0 0 0 0 -1.0060 9.4278 -3.5693 C 0 0 0 0 0 0 -2.2102 10.1552 -3.6439 C 0 0 0 0 0 0 -2.5570 10.8087 -4.8434 C 0 0 0 0 0 0 -1.7035 10.7353 -5.9630 C 0 0 0 0 0 0 -0.4994 10.0072 -5.8900 C 0 0 0 0 0 0 -0.1552 9.3539 -4.6900 C 0 0 0 0 0 0 1.0439 8.6070 -4.5870 N 0 0 0 0 0 0 1.6324 8.5534 -5.4054 H 0 0 0 0 0 0 1.4349 7.9204 -3.4980 C 0 0 0 0 0 0 2.4313 7.2004 -3.5258 O 0 0 0 0 0 0 2.9914 -3.1088 0.2859 H 0 0 0 0 0 0 3.0303 -2.5290 1.9688 H 0 0 0 0 0 0 2.0813 -3.9460 1.5372 H 0 0 0 0 0 0 -0.6792 -0.5529 0.4004 H 0 0 0 0 0 0 -0.5252 1.7590 -0.4056 H 0 0 0 0 0 0 3.7956 1.4468 -0.3824 H 0 0 0 0 0 0 3.6282 -0.8318 0.4372 H 0 0 0 0 0 0 1.4376 3.6586 -2.8890 H 0 0 0 0 0 0 0.0334 2.9381 -2.1684 H 0 0 0 0 0 0 -0.3472 4.9308 -0.7483 H 0 0 0 0 0 0 -0.2385 5.3980 -2.4336 H 0 0 0 0 0 0 1.7328 5.3377 0.7617 H 0 0 0 0 0 0 3.1568 6.0413 0.0191 H 0 0 0 0 0 0 3.3589 3.5732 0.3577 H 0 0 0 0 0 0 3.5644 4.0250 -1.3193 H 0 0 0 0 0 0 0.2666 7.3731 -0.2577 H 0 0 0 0 0 0 1.8882 7.9029 -0.6493 H 0 0 0 0 0 0 -1.2120 8.8210 -1.4871 H 0 0 0 0 0 0 -2.8705 10.2213 -2.7910 H 0 0 0 0 0 0 -3.4790 11.3703 -4.9060 H 0 0 0 0 0 0 -1.9744 11.2403 -6.8799 H 0 0 0 0 0 0 0.1451 9.9592 -6.7563 H 0 0 0 0 0 0 1.4590 5.9185 -1.2542 N 0 3 0 0 0 0 2.0594 5.9470 -2.0749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 49 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 49 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03808439 > 33.4251 > 6.64994e-05 > 1 > ZINC03808439-1699 $$$$ ZINC03808553 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.4071 3.3896 -0.5745 C 0 0 0 0 0 0 -1.4215 2.0355 -0.9604 C 0 0 0 0 0 0 -0.2659 1.2455 -0.8044 C 0 0 0 0 0 0 0.9083 1.8078 -0.2605 C 0 0 0 0 0 0 0.9198 3.1654 0.1238 C 0 0 0 0 0 0 -0.2365 3.9542 -0.0327 C 0 0 0 0 0 0 2.1540 0.9606 -0.0982 C 0 0 0 0 0 0 3.0634 1.0490 -1.3356 C 0 0 0 0 0 0 4.3028 0.1325 -1.2814 C 0 0 0 0 0 0 5.3123 0.5635 -0.1975 C 0 0 0 0 0 0 6.5669 -0.3275 -0.1994 C 0 0 0 0 0 0 6.2742 -0.7857 -2.6176 C 0 0 0 0 0 0 5.0163 0.0994 -2.6469 C 0 0 0 0 0 0 8.5330 -1.0012 -1.5762 C 0 0 0 0 0 0 9.4490 0.1901 -1.6495 C 0 0 0 0 0 0 10.7801 0.0774 -1.4979 N 0 0 0 0 0 0 11.3057 -0.7702 -1.3348 H 0 0 0 0 0 0 11.3140 1.3499 -1.6250 C 0 0 0 0 0 0 12.6161 1.8725 -1.5682 C 0 0 0 0 0 0 12.7996 3.2583 -1.7461 C 0 0 0 0 0 0 11.6898 4.0988 -1.9769 C 0 0 0 0 0 0 10.3849 3.5630 -2.0322 C 0 0 0 0 0 0 10.1787 2.1812 -1.8574 C 0 0 0 0 0 0 9.0069 1.4340 -1.8669 N 0 0 0 0 0 0 -2.2946 3.9949 -0.6931 H 0 0 0 0 0 0 -2.3210 1.6034 -1.3750 H 0 0 0 0 0 0 -0.2891 0.2078 -1.1042 H 0 0 0 0 0 0 1.8120 3.6095 0.5405 H 0 0 0 0 0 0 -0.2277 4.9934 0.2638 H 0 0 0 0 0 0 2.6796 1.2906 0.7980 H 0 0 0 0 0 0 1.8561 -0.0732 0.0825 H 0 0 0 0 0 0 2.4643 0.7825 -2.2084 H 0 0 0 0 0 0 3.3660 2.0860 -1.4909 H 0 0 0 0 0 0 3.9590 -0.8791 -1.0557 H 0 0 0 0 0 0 5.5998 1.6057 -0.3510 H 0 0 0 0 0 0 4.8513 0.5215 0.7903 H 0 0 0 0 0 0 6.3051 -1.3425 0.1051 H 0 0 0 0 0 0 7.2781 0.0522 0.5370 H 0 0 0 0 0 0 5.9955 -1.8304 -2.4677 H 0 0 0 0 0 0 6.7758 -0.7250 -3.5854 H 0 0 0 0 0 0 4.3327 -0.2676 -3.4151 H 0 0 0 0 0 0 5.2870 1.1136 -2.9479 H 0 0 0 0 0 0 8.7386 -1.5969 -0.6851 H 0 0 0 0 0 0 8.6767 -1.6238 -2.4609 H 0 0 0 0 0 0 13.4713 1.2364 -1.3926 H 0 0 0 0 0 0 13.7950 3.6835 -1.7070 H 0 0 0 0 0 0 11.8431 5.1617 -2.1131 H 0 0 0 0 0 0 9.5431 4.2142 -2.2106 H 0 0 0 0 0 0 7.1998 -0.3532 -1.5418 N 0 3 0 0 0 0 7.4948 0.6082 -1.7483 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 49 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03808553 > 18.995 > 0.000124108 > 1 > ZINC03808553-1700 $$$$ ZINC03808553 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.6681 2.9606 -0.1393 C 0 0 0 0 0 0 -1.5479 1.5588 -0.1927 C 0 0 0 0 0 0 -0.2766 0.9568 -0.1238 C 0 0 0 0 0 0 0.8798 1.7561 -0.0005 C 0 0 0 0 0 0 0.7559 3.1609 0.0520 C 0 0 0 0 0 0 -0.5164 3.7612 -0.0169 C 0 0 0 0 0 0 2.2474 1.1086 0.0664 C 0 0 0 0 0 0 2.8456 0.9126 -1.3373 C 0 0 0 0 0 0 4.2088 0.1914 -1.3560 C 0 0 0 0 0 0 5.3363 1.0391 -0.7349 C 0 0 0 0 0 0 6.7021 0.3361 -0.8339 C 0 0 0 0 0 0 5.9801 -0.8738 -2.8481 C 0 0 0 0 0 0 4.6024 -0.1920 -2.7940 C 0 0 0 0 0 0 8.4014 -0.5782 -2.4281 C 0 0 0 0 0 0 9.5156 0.3958 -2.1251 C 0 0 0 0 0 0 10.2618 0.4399 -0.9782 N 0 0 0 0 0 0 10.1961 -0.2024 -0.1939 H 0 0 0 0 0 0 11.2011 1.4674 -1.0638 C 0 0 0 0 0 0 12.1721 1.9039 -0.1682 C 0 0 0 0 0 0 12.9752 2.9874 -0.5868 C 0 0 0 0 0 0 12.7974 3.5904 -1.8495 C 0 0 0 0 0 0 11.8086 3.1369 -2.7499 C 0 0 0 0 0 0 11.0229 2.0700 -2.3252 C 0 0 0 0 0 0 -2.6448 3.4213 -0.1890 H 0 0 0 0 0 0 -2.4340 0.9465 -0.2835 H 0 0 0 0 0 0 -0.1997 -0.1201 -0.1641 H 0 0 0 0 0 0 1.6300 3.7876 0.1483 H 0 0 0 0 0 0 -0.6132 4.8368 0.0275 H 0 0 0 0 0 0 2.8921 1.7312 0.6867 H 0 0 0 0 0 0 2.1562 0.1506 0.5806 H 0 0 0 0 0 0 2.1289 0.3334 -1.9232 H 0 0 0 0 0 0 2.9193 1.8800 -1.8371 H 0 0 0 0 0 0 4.1032 -0.7295 -0.7779 H 0 0 0 0 0 0 5.3775 2.0159 -1.2209 H 0 0 0 0 0 0 5.1168 1.2394 0.3154 H 0 0 0 0 0 0 6.6930 -0.5689 -0.2222 H 0 0 0 0 0 0 7.4591 0.9957 -0.4073 H 0 0 0 0 0 0 5.9384 -1.8326 -2.3260 H 0 0 0 0 0 0 6.2197 -1.0976 -3.8896 H 0 0 0 0 0 0 3.8496 -0.8638 -3.2130 H 0 0 0 0 0 0 4.5942 0.6941 -3.4321 H 0 0 0 0 0 0 8.5158 -1.4695 -1.8073 H 0 0 0 0 0 0 8.5237 -0.9141 -3.4599 H 0 0 0 0 0 0 12.3367 1.4570 0.8043 H 0 0 0 0 0 0 13.7507 3.3662 0.0711 H 0 0 0 0 0 0 13.4408 4.4178 -2.1308 H 0 0 0 0 0 0 11.7008 3.6162 -3.7149 H 0 0 0 0 0 0 7.0331 -0.0078 -2.2466 N 0 3 0 0 0 0 6.9926 0.8599 -2.7641 H 0 0 0 0 0 0 9.9829 1.3825 -2.9521 N 0 3 0 0 0 0 9.6825 1.5674 -3.9043 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 48 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 50 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 50 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03808553 > 128.573 > 6.21821e-05 > 1 > ZINC03808553-1701 $$$$ ZINC03808566 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.8431 12.1453 1.0618 C 0 0 0 0 0 0 -0.1920 10.4356 1.7278 C 0 0 0 0 0 0 1.3065 10.0812 1.7603 C 0 0 0 0 0 0 1.9239 10.1994 0.4397 N 0 0 0 0 0 0 1.6602 11.4284 -0.3010 C 0 0 0 0 0 0 0.1552 11.7454 -0.3326 C 0 0 0 0 0 0 2.8807 9.3279 0.0383 C 0 0 0 0 0 0 4.2044 9.7940 -0.1151 C 0 0 0 0 0 0 5.2355 8.9140 -0.4926 C 0 0 0 0 0 0 4.9547 7.5554 -0.7237 C 0 0 0 0 0 0 3.6372 7.0746 -0.5914 C 0 0 0 0 0 0 2.5912 7.9599 -0.2198 C 0 0 0 0 0 0 1.2748 7.4523 -0.1359 C 0 0 0 0 0 0 1.0007 6.0917 -0.3634 C 0 0 0 0 0 0 2.0476 5.2210 -0.7220 C 0 0 0 0 0 0 3.3618 5.7126 -0.8379 C 0 0 0 0 0 0 -0.2855 5.6289 -0.2623 O 0 0 0 0 0 0 -0.7688 5.3880 1.0008 C 0 0 0 0 0 0 -0.8567 4.0764 1.5115 C 0 0 0 0 0 0 -1.3821 3.8966 2.8029 C 0 0 0 0 0 0 -1.8003 5.0282 3.5265 C 0 0 0 0 0 0 -1.6773 6.2926 2.9287 C 0 0 0 0 0 0 -1.1710 6.4840 1.6935 N 0 0 0 0 0 0 -0.4166 2.9282 0.7366 C 0 0 0 0 0 0 -0.0636 2.0156 0.1210 N 0 0 0 0 0 0 -2.2171 12.1974 2.0856 H 0 0 0 0 0 0 -1.9705 13.1331 0.6159 H 0 0 0 0 0 0 -2.4695 11.4423 0.5093 H 0 0 0 0 0 0 -0.7518 9.6474 1.2210 H 0 0 0 0 0 0 -0.5756 10.4778 2.7485 H 0 0 0 0 0 0 1.4401 9.0724 2.1574 H 0 0 0 0 0 0 1.8368 10.7434 2.4469 H 0 0 0 0 0 0 2.2168 12.2467 0.1593 H 0 0 0 0 0 0 2.0369 11.3352 -1.3223 H 0 0 0 0 0 0 -0.3600 11.0104 -0.9548 H 0 0 0 0 0 0 -0.0014 12.7189 -0.8004 H 0 0 0 0 0 0 4.4475 10.8289 0.0748 H 0 0 0 0 0 0 6.2471 9.2792 -0.5984 H 0 0 0 0 0 0 5.7549 6.8867 -1.0093 H 0 0 0 0 0 0 0.4483 8.0970 0.1044 H 0 0 0 0 0 0 1.8459 4.1768 -0.9178 H 0 0 0 0 0 0 4.1561 5.0366 -1.1216 H 0 0 0 0 0 0 -1.4666 2.9091 3.2348 H 0 0 0 0 0 0 -2.2117 4.9251 4.5208 H 0 0 0 0 0 0 -1.9914 7.1795 3.4590 H 0 0 0 0 0 0 -0.4213 11.7301 1.0364 N 0 3 0 0 0 0 0.1059 12.4143 1.5599 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 46 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 24 25 3 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03808566 > 34.4123 > 9.98575e-05 > 1 > ZINC03808566-1702 $$$$ ZINC03808739 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.8799 3.1138 -0.7104 C 0 0 0 0 0 0 -1.7887 1.7093 -0.7543 C 0 0 0 0 0 0 -0.5482 1.0763 -0.5441 C 0 0 0 0 0 0 0.6057 1.8469 -0.2883 C 0 0 0 0 0 0 0.5112 3.2540 -0.2462 C 0 0 0 0 0 0 -0.7300 3.8858 -0.4565 C 0 0 0 0 0 0 1.9419 1.1670 -0.0686 C 0 0 0 0 0 0 2.7145 0.9991 -1.3881 C 0 0 0 0 0 0 4.0434 0.2279 -1.2536 C 0 0 0 0 0 0 5.1010 1.0045 -0.4433 C 0 0 0 0 0 0 6.4376 0.2448 -0.3755 C 0 0 0 0 0 0 5.9666 -0.8502 -2.5382 C 0 0 0 0 0 0 4.6223 -0.1087 -2.6410 C 0 0 0 0 0 0 8.3083 -0.6546 -1.7357 C 0 0 0 0 0 0 9.3060 0.4388 -1.5128 C 0 0 0 0 0 0 10.5127 0.3939 -0.7359 C 0 0 0 0 0 0 11.2122 -0.5622 0.0392 C 0 0 0 0 0 0 12.4213 -0.2220 0.6822 C 0 0 0 0 0 0 12.9555 1.0765 0.5638 C 0 0 0 0 0 0 12.2785 2.0448 -0.2013 C 0 0 0 0 0 0 11.0758 1.6963 -0.8365 C 0 0 0 0 0 0 10.1793 2.3798 -1.6360 N 0 0 0 0 0 0 10.2796 3.3449 -1.9286 H 0 0 0 0 0 0 9.1158 1.6319 -2.0319 N 0 0 0 0 0 0 -2.8325 3.5988 -0.8699 H 0 0 0 0 0 0 -2.6724 1.1183 -0.9479 H 0 0 0 0 0 0 -0.4907 -0.0019 -0.5801 H 0 0 0 0 0 0 1.3864 3.8567 -0.0520 H 0 0 0 0 0 0 -0.8024 4.9634 -0.4217 H 0 0 0 0 0 0 2.5142 1.7564 0.6478 H 0 0 0 0 0 0 1.7706 0.1962 0.3986 H 0 0 0 0 0 0 2.0663 0.4678 -2.0876 H 0 0 0 0 0 0 2.8890 1.9797 -1.8341 H 0 0 0 0 0 0 3.8321 -0.7122 -0.7396 H 0 0 0 0 0 0 5.2577 1.9914 -0.8832 H 0 0 0 0 0 0 4.7454 1.1820 0.5727 H 0 0 0 0 0 0 6.3125 -0.6770 0.1957 H 0 0 0 0 0 0 7.1652 0.8518 0.1668 H 0 0 0 0 0 0 5.8191 -1.8333 -2.0868 H 0 0 0 0 0 0 6.3568 -1.0199 -3.5435 H 0 0 0 0 0 0 3.9126 -0.7222 -3.1997 H 0 0 0 0 0 0 4.7479 0.8066 -3.2229 H 0 0 0 0 0 0 8.3936 -1.4362 -0.9790 H 0 0 0 0 0 0 8.5197 -1.1280 -2.6958 H 0 0 0 0 0 0 10.8336 -1.5676 0.1436 H 0 0 0 0 0 0 12.9501 -0.9615 1.2694 H 0 0 0 0 0 0 13.8849 1.3263 1.0587 H 0 0 0 0 0 0 12.6876 3.0406 -0.2946 H 0 0 0 0 0 0 6.9451 -0.0716 -1.7373 N 0 3 0 0 0 0 7.0916 0.8184 -2.2023 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 49 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03808739 > 36.2726 > 6.83516e-05 > 1 > ZINC03808739-1703 $$$$ ZINC03808774 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.8543 -2.7814 1.2531 C 0 0 0 0 0 0 2.0424 -1.7505 1.7972 O 0 0 0 0 0 0 1.8167 -0.6267 1.0351 C 0 0 0 0 0 0 0.9936 0.3670 1.5961 C 0 0 0 0 0 0 0.7054 1.5505 0.8911 C 0 0 0 0 0 0 1.2402 1.7675 -0.3981 C 0 0 0 0 0 0 2.0689 0.7711 -0.9618 C 0 0 0 0 0 0 2.3546 -0.4142 -0.2566 C 0 0 0 0 0 0 0.9673 2.9095 -1.0774 N 0 0 0 0 0 0 -0.3672 3.5106 -1.0935 C 0 0 0 0 0 0 -0.3050 5.0298 -0.8659 C 0 0 0 0 0 0 1.9996 5.0622 -1.7523 C 0 0 0 0 0 0 1.9409 3.5405 -1.9696 C 0 0 0 0 0 0 0.6495 7.1439 -1.7519 C 0 0 0 0 0 0 1.0686 7.6871 -3.0825 C 0 0 0 0 0 0 1.9009 8.8255 -3.3530 C 0 0 0 0 0 0 2.5846 9.8121 -2.6026 C 0 0 0 0 0 0 3.3339 10.8176 -3.2494 C 0 0 0 0 0 0 3.4146 10.8588 -4.6556 C 0 0 0 0 0 0 2.7438 9.8888 -5.4239 C 0 0 0 0 0 0 2.0015 8.8921 -4.7704 C 0 0 0 0 0 0 1.2474 7.8177 -5.2030 N 0 0 0 0 0 0 1.0876 7.5728 -6.1734 H 0 0 0 0 0 0 0.6986 7.0904 -4.1944 N 0 0 0 0 0 0 3.8664 -2.4278 1.0515 H 0 0 0 0 0 0 2.9284 -3.5977 1.9716 H 0 0 0 0 0 0 2.4232 -3.1875 0.3371 H 0 0 0 0 0 0 0.5813 0.2154 2.5833 H 0 0 0 0 0 0 0.0829 2.2890 1.3716 H 0 0 0 0 0 0 2.4841 0.8877 -1.9513 H 0 0 0 0 0 0 2.9873 -1.1488 -0.7305 H 0 0 0 0 0 0 -0.8225 3.2971 -2.0625 H 0 0 0 0 0 0 -1.0294 3.0514 -0.3582 H 0 0 0 0 0 0 0.0063 5.2378 0.1596 H 0 0 0 0 0 0 -1.3040 5.4522 -0.9875 H 0 0 0 0 0 0 2.4489 5.2741 -0.7803 H 0 0 0 0 0 0 2.6533 5.5079 -2.5043 H 0 0 0 0 0 0 2.9387 3.1276 -1.8081 H 0 0 0 0 0 0 1.6752 3.3104 -3.0031 H 0 0 0 0 0 0 -0.3493 7.5180 -1.5216 H 0 0 0 0 0 0 1.3038 7.4933 -0.9515 H 0 0 0 0 0 0 2.5368 9.8127 -1.5241 H 0 0 0 0 0 0 3.8499 11.5693 -2.6662 H 0 0 0 0 0 0 3.9897 11.6360 -5.1418 H 0 0 0 0 0 0 2.8032 9.9199 -6.5024 H 0 0 0 0 0 0 0.6430 5.6645 -1.8139 N 0 3 0 0 0 0 0.3026 5.4720 -2.7486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 46 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 46 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03808774 > 31.3408 > 0.000160386 > 1 > ZINC03808774-1704 $$$$ ZINC03809151 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.7151 0.8653 -0.0700 C 0 0 0 0 0 0 2.2393 0.9518 -0.2922 C 0 0 0 0 0 0 1.5880 2.0986 -0.4104 N 0 0 0 0 0 0 0.2462 1.7657 -0.5851 C 0 0 0 0 0 0 0.1146 0.3972 -0.5682 C 0 0 0 0 0 0 1.4010 -0.0963 -0.3886 N 0 0 0 0 0 0 1.8656 -1.4138 -0.2921 C 0 0 0 0 0 0 2.5503 -2.0100 -1.3684 C 0 0 0 0 0 0 2.9904 -3.3470 -1.2757 C 0 0 0 0 0 0 2.7416 -4.1013 -0.1045 C 0 0 0 0 0 0 2.0487 -3.4985 0.9703 C 0 0 0 0 0 0 1.6106 -2.1609 0.8729 C 0 0 0 0 0 0 3.2061 -5.5471 -0.0003 C 0 0 1 0 0 0 3.3118 -5.7917 1.0586 H 0 0 0 0 0 0 2.2232 -6.5212 -0.6791 C 0 0 0 0 0 0 2.7161 -8.6661 0.4871 C 0 0 0 0 0 0 3.5145 -9.9760 0.3889 C 0 0 0 0 0 0 3.0768 -10.8178 -0.8270 C 0 0 0 0 0 0 3.1756 -9.9580 -2.0994 C 0 0 0 0 0 0 2.3858 -8.6441 -1.9595 C 0 0 0 0 0 0 3.8765 -12.1308 -0.9660 C 0 0 0 0 0 0 3.7811 -13.0116 0.2661 C 0 0 0 0 0 0 4.8749 -13.1194 1.1518 C 0 0 0 0 0 0 4.7779 -13.9295 2.2997 C 0 0 0 0 0 0 3.5895 -14.6361 2.5657 C 0 0 0 0 0 0 2.4983 -14.5353 1.6817 C 0 0 0 0 0 0 2.5936 -13.7255 0.5334 C 0 0 0 0 0 0 4.4617 -5.7635 -0.6139 O 0 0 0 0 0 0 4.2073 0.4297 -0.9387 H 0 0 0 0 0 0 4.1229 1.8657 0.0818 H 0 0 0 0 0 0 3.9377 0.2732 0.8170 H 0 0 0 0 0 0 -0.5091 2.5297 -0.7050 H 0 0 0 0 0 0 -0.7660 -0.2215 -0.6717 H 0 0 0 0 0 0 2.7263 -1.4284 -2.2618 H 0 0 0 0 0 0 3.5159 -3.7826 -2.1141 H 0 0 0 0 0 0 1.8440 -4.0465 1.8791 H 0 0 0 0 0 0 1.0766 -1.6900 1.6857 H 0 0 0 0 0 0 1.2607 -6.5455 -0.1646 H 0 0 0 0 0 0 2.0227 -6.1514 -1.6866 H 0 0 0 0 0 0 3.0849 -8.0917 1.3375 H 0 0 0 0 0 0 1.6666 -8.8881 0.6910 H 0 0 0 0 0 0 3.3741 -10.5442 1.3106 H 0 0 0 0 0 0 4.5832 -9.7623 0.3289 H 0 0 0 0 0 0 2.0291 -11.0917 -0.6863 H 0 0 0 0 0 0 2.7983 -10.5202 -2.9560 H 0 0 0 0 0 0 4.2221 -9.7402 -2.3212 H 0 0 0 0 0 0 1.3171 -8.8557 -1.8867 H 0 0 0 0 0 0 2.5283 -8.0496 -2.8639 H 0 0 0 0 0 0 3.5137 -12.7045 -1.8207 H 0 0 0 0 0 0 4.9265 -11.9185 -1.1741 H 0 0 0 0 0 0 5.7957 -12.5887 0.9570 H 0 0 0 0 0 0 5.6177 -14.0168 2.9745 H 0 0 0 0 0 0 3.5182 -15.2634 3.4432 H 0 0 0 0 0 0 1.5907 -15.0869 1.8826 H 0 0 0 0 0 0 1.7522 -13.6635 -0.1416 H 0 0 0 0 0 0 5.0786 -5.1180 -0.2814 H 0 0 0 0 0 0 2.8278 -7.8741 -0.7666 N 0 3 0 0 0 0 3.8105 -7.6466 -0.9021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03809151 > 13_S_28_15_10_14 > 41.9787 > 9.52127e-05 > 1 > 13_S_28_15_10_14 > 13_S_28_15_10_14 > ZINC03809151-1705 $$$$ ZINC03809151 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.7593 1.0350 -0.4535 C 0 0 0 0 0 0 2.2639 1.0236 -0.3857 C 0 0 0 0 0 0 0.1593 1.7371 -0.3165 C 0 0 0 0 0 0 0.1511 0.3684 -0.2274 C 0 0 0 0 0 0 1.4597 -0.0527 -0.2770 N 0 0 0 0 0 0 1.8682 -1.4066 -0.2127 C 0 0 0 0 0 0 2.5876 -1.9909 -1.2776 C 0 0 0 0 0 0 2.9986 -3.3376 -1.2017 C 0 0 0 0 0 0 2.6939 -4.1180 -0.0631 C 0 0 0 0 0 0 1.9623 -3.5335 0.9942 C 0 0 0 0 0 0 1.5501 -2.1868 0.9198 C 0 0 0 0 0 0 3.1600 -5.5665 0.0344 C 0 0 1 0 0 0 3.2117 -5.8313 1.0924 H 0 0 0 0 0 0 2.2287 -6.5429 -0.7125 C 0 0 0 0 0 0 2.6728 -8.6968 0.4618 C 0 0 0 0 0 0 3.4870 -9.9991 0.3980 C 0 0 0 0 0 0 3.1245 -10.8346 -0.8466 C 0 0 0 0 0 0 3.2861 -9.9635 -2.1047 C 0 0 0 0 0 0 2.4786 -8.6572 -1.9981 C 0 0 0 0 0 0 3.9413 -12.1404 -0.9506 C 0 0 0 0 0 0 3.7908 -13.0272 0.2715 C 0 0 0 0 0 0 4.8403 -13.1324 1.2097 C 0 0 0 0 0 0 4.6922 -13.9490 2.3475 C 0 0 0 0 0 0 3.4969 -14.6647 2.5510 C 0 0 0 0 0 0 2.4501 -14.5666 1.6147 C 0 0 0 0 0 0 2.5964 -13.7505 0.4764 C 0 0 0 0 0 0 4.4490 -5.7611 -0.5130 O 0 0 0 0 0 0 4.0682 0.7623 -1.4632 H 0 0 0 0 0 0 4.1253 2.0334 -0.2108 H 0 0 0 0 0 0 4.1547 0.3173 0.2664 H 0 0 0 0 0 0 -0.6538 2.4548 -0.3175 H 0 0 0 0 0 0 -0.6793 -0.3224 -0.1396 H 0 0 0 0 0 0 2.8297 -1.4134 -2.1593 H 0 0 0 0 0 0 3.5572 -3.7655 -2.0238 H 0 0 0 0 0 0 1.7199 -4.1072 1.8788 H 0 0 0 0 0 0 1.0013 -1.7542 1.7456 H 0 0 0 0 0 0 1.2377 -6.5814 -0.2567 H 0 0 0 0 0 0 2.0859 -6.1645 -1.7265 H 0 0 0 0 0 0 2.9884 -8.1282 1.3371 H 0 0 0 0 0 0 1.6158 -8.9302 0.6046 H 0 0 0 0 0 0 3.3004 -10.5761 1.3060 H 0 0 0 0 0 0 4.5557 -9.7771 0.3992 H 0 0 0 0 0 0 2.0731 -11.1185 -0.7659 H 0 0 0 0 0 0 2.9614 -10.5222 -2.9848 H 0 0 0 0 0 0 4.3416 -9.7364 -2.2669 H 0 0 0 0 0 0 1.4095 -8.8790 -1.9857 H 0 0 0 0 0 0 2.6651 -8.0551 -2.8894 H 0 0 0 0 0 0 3.6272 -12.7135 -1.8249 H 0 0 0 0 0 0 4.9988 -11.9192 -1.1041 H 0 0 0 0 0 0 5.7669 -12.5966 1.0626 H 0 0 0 0 0 0 5.4987 -14.0362 3.0618 H 0 0 0 0 0 0 3.3874 -15.2985 3.4200 H 0 0 0 0 0 0 1.5385 -15.1271 1.7672 H 0 0 0 0 0 0 1.7895 -13.6925 -0.2398 H 0 0 0 0 0 0 5.0498 -5.1421 -0.1097 H 0 0 0 0 0 0 2.8479 -7.8923 -0.7770 N 0 3 0 0 0 0 3.8358 -7.6620 -0.8565 H 0 0 0 0 0 0 1.4741 2.1057 -0.4128 N 0 3 0 0 0 0 1.8035 3.0639 -0.4892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 5 1 0 0 0 2 58 2 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 3 58 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC03809151 > 12_S_27_14_9_13 > 107.106 > 5.60017e-05 > 1 > 12_S_27_14_9_13 > 12_S_27_14_9_13 > ZINC03809151-1706 $$$$ ZINC03809152 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.9315 -3.8245 2.6509 C 0 0 0 0 0 0 -4.9742 -3.3449 1.6092 C 0 0 1 0 0 0 -5.2256 -2.3242 1.9052 H 0 0 0 0 0 0 -4.3939 -3.3033 0.1652 C 0 0 1 0 0 0 -5.0321 -2.6839 -0.4683 H 0 0 0 0 0 0 -2.9851 -2.7242 0.0572 C 0 0 0 0 0 0 -2.8054 -1.3254 -0.0321 C 0 0 0 0 0 0 -1.5095 -0.7769 -0.1329 C 0 0 0 0 0 0 -0.3761 -1.6177 -0.1511 C 0 0 0 0 0 0 -0.5524 -3.0116 -0.0558 C 0 0 0 0 0 0 -1.8461 -3.5648 0.0432 C 0 0 0 0 0 0 0.9236 -1.0916 -0.2276 N 0 0 0 0 0 0 2.1049 -1.4202 0.4290 C 0 0 0 0 0 0 3.0567 -0.5622 -0.0770 C 0 0 0 0 0 0 2.4739 0.2679 -1.0352 N 0 0 0 0 0 0 1.2049 -0.1008 -1.0839 C 0 0 0 0 0 0 -4.4881 -4.6217 -0.3432 O 0 0 0 0 0 0 -7.4232 -3.3562 1.1548 C 0 0 0 0 0 0 -8.6334 -4.2544 0.8565 C 0 0 0 0 0 0 -8.9898 -5.1373 2.0673 C 0 0 0 0 0 0 -7.7440 -5.9352 2.4845 C 0 0 0 0 0 0 -6.5340 -5.0190 2.7460 C 0 0 0 0 0 0 -10.1951 -6.0639 1.8001 C 0 0 0 0 0 0 -11.4459 -5.3027 1.4014 C 0 0 0 0 0 0 -12.1723 -4.5803 2.3718 C 0 0 0 0 0 0 -13.3273 -3.8640 2.0027 C 0 0 0 0 0 0 -13.7616 -3.8686 0.6635 C 0 0 0 0 0 0 -13.0425 -4.5925 -0.3067 C 0 0 0 0 0 0 -11.8874 -5.3094 0.0607 C 0 0 0 0 0 0 -3.0644 -3.1636 2.6786 H 0 0 0 0 0 0 -4.3264 -3.8233 3.6671 H 0 0 0 0 0 0 -3.5616 -4.8257 2.4243 H 0 0 0 0 0 0 -3.6530 -0.6550 -0.0241 H 0 0 0 0 0 0 -1.3769 0.2940 -0.1855 H 0 0 0 0 0 0 0.3185 -3.6507 -0.0649 H 0 0 0 0 0 0 -1.9453 -4.6386 0.1174 H 0 0 0 0 0 0 2.1918 -2.1949 1.1785 H 0 0 0 0 0 0 4.1067 -0.4801 0.1671 H 0 0 0 0 0 0 0.4937 0.3595 -1.7565 H 0 0 0 0 0 0 -4.0749 -4.6447 -1.2013 H 0 0 0 0 0 0 -7.6782 -2.6456 1.9436 H 0 0 0 0 0 0 -7.2023 -2.7652 0.2656 H 0 0 0 0 0 0 -8.4356 -4.8785 -0.0169 H 0 0 0 0 0 0 -9.4829 -3.6231 0.5882 H 0 0 0 0 0 0 -9.2639 -4.4805 2.8955 H 0 0 0 0 0 0 -7.4947 -6.6648 1.7116 H 0 0 0 0 0 0 -7.9612 -6.5151 3.3838 H 0 0 0 0 0 0 -5.6877 -5.6655 2.9804 H 0 0 0 0 0 0 -6.7186 -4.3971 3.6240 H 0 0 0 0 0 0 -9.9540 -6.7898 1.0218 H 0 0 0 0 0 0 -10.4254 -6.6492 2.6922 H 0 0 0 0 0 0 -11.8544 -4.5759 3.4045 H 0 0 0 0 0 0 -13.8870 -3.3162 2.7477 H 0 0 0 0 0 0 -14.6523 -3.3244 0.3821 H 0 0 0 0 0 0 -13.3840 -4.6028 -1.3322 H 0 0 0 0 0 0 -11.3499 -5.8661 -0.6934 H 0 0 0 0 0 0 -6.2348 -4.1542 1.5672 N 0 3 0 0 0 0 -6.0128 -4.7869 0.7996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 57 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03809152 > 2_S_57_4_1_3 > 4_R_17_2_6_5 > 54.3488 > 5.93113e-05 > 1 > 2_S_57_4_1_3 > 4_R_17_2_6_5 > 2_S_57_4_1_3 > 4_R_17_2_6_5 > ZINC03809152-1707 $$$$ ZINC03809152 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.9356 -3.8625 2.6688 C 0 0 0 0 0 0 -4.9857 -3.3488 1.6518 C 0 0 1 0 0 0 -5.2432 -2.3426 1.9888 H 0 0 0 0 0 0 -4.4081 -3.2455 0.2089 C 0 0 1 0 0 0 -5.0575 -2.6124 -0.3989 H 0 0 0 0 0 0 -3.0044 -2.6462 0.1094 C 0 0 0 0 0 0 -2.8387 -1.2450 0.0430 C 0 0 0 0 0 0 -1.5518 -0.6790 -0.0719 C 0 0 0 0 0 0 -0.4093 -1.5085 -0.1212 C 0 0 0 0 0 0 -0.5706 -2.9092 -0.0478 C 0 0 0 0 0 0 -1.8577 -3.4731 0.0642 C 0 0 0 0 0 0 0.8856 -0.9469 -0.2428 N 0 0 0 0 0 0 1.9883 -1.3194 0.4926 C 0 0 0 0 0 0 3.0403 -0.5454 0.0714 C 0 0 0 0 0 0 1.2409 0.0287 -1.0967 C 0 0 0 0 0 0 -4.4904 -4.5458 -0.3458 O 0 0 0 0 0 0 -7.4367 -3.3612 1.1978 C 0 0 0 0 0 0 -8.6422 -4.2566 0.8734 C 0 0 0 0 0 0 -8.9942 -5.1753 2.0584 C 0 0 0 0 0 0 -7.7444 -5.9782 2.4528 C 0 0 0 0 0 0 -6.5388 -5.0637 2.7396 C 0 0 0 0 0 0 -10.1957 -6.0993 1.7656 C 0 0 0 0 0 0 -11.4465 -5.3328 1.3773 C 0 0 0 0 0 0 -12.1771 -4.6300 2.3590 C 0 0 0 0 0 0 -13.3327 -3.9096 2.0001 C 0 0 0 0 0 0 -13.7636 -3.8906 0.6599 C 0 0 0 0 0 0 -13.0405 -4.5950 -0.3216 C 0 0 0 0 0 0 -11.8846 -5.3159 0.0355 C 0 0 0 0 0 0 -3.0699 -3.2010 2.7137 H 0 0 0 0 0 0 -4.3250 -3.8988 3.6867 H 0 0 0 0 0 0 -3.5664 -4.8546 2.4042 H 0 0 0 0 0 0 -3.6987 -0.5896 0.0740 H 0 0 0 0 0 0 -1.4545 0.3971 -0.1128 H 0 0 0 0 0 0 0.2879 -3.5656 -0.0909 H 0 0 0 0 0 0 -1.9539 -4.5496 0.1163 H 0 0 0 0 0 0 1.9503 -2.0900 1.2541 H 0 0 0 0 0 0 4.0768 -0.5203 0.3907 H 0 0 0 0 0 0 0.5958 0.5166 -1.8104 H 0 0 0 0 0 0 -4.1093 -4.5292 -1.2181 H 0 0 0 0 0 0 -7.6960 -2.6763 2.0078 H 0 0 0 0 0 0 -7.2212 -2.7425 0.3265 H 0 0 0 0 0 0 -8.4421 -4.8547 -0.0174 H 0 0 0 0 0 0 -9.4950 -3.6221 0.6234 H 0 0 0 0 0 0 -9.2720 -4.5435 2.9047 H 0 0 0 0 0 0 -7.4925 -6.6852 1.6599 H 0 0 0 0 0 0 -7.9592 -6.5840 3.3355 H 0 0 0 0 0 0 -5.6901 -5.7130 2.9567 H 0 0 0 0 0 0 -6.7269 -4.4679 3.6349 H 0 0 0 0 0 0 -9.9495 -6.8075 0.9726 H 0 0 0 0 0 0 -10.4288 -6.7048 2.6434 H 0 0 0 0 0 0 -11.8635 -4.6453 3.3928 H 0 0 0 0 0 0 -13.8970 -3.3784 2.7537 H 0 0 0 0 0 0 -14.6561 -3.3449 0.3867 H 0 0 0 0 0 0 -13.3811 -4.5888 -1.3474 H 0 0 0 0 0 0 -11.3457 -5.8591 -0.7272 H 0 0 0 0 0 0 -6.2430 -4.1643 1.5854 N 0 3 0 0 0 0 -6.0227 -4.7752 0.8004 H 0 0 0 0 0 0 2.5453 0.2725 -0.9089 N 0 3 0 0 0 0 3.0909 0.9608 -1.4213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 56 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 58 1 0 0 0 15 38 1 0 0 0 15 58 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC03809152 > 2_S_56_4_1_3 > 4_R_16_2_6_5 > 116.078 > 5.56955e-05 > 1 > 2_S_56_4_1_3 > 4_R_16_2_6_5 > 2_S_56_4_1_3 > 4_R_16_2_6_5 > ZINC03809152-1708 $$$$ ZINC03809153 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 9.9137 -12.2495 0.3060 C 0 0 0 0 0 0 9.7200 -11.8258 1.6347 C 0 0 0 0 0 0 8.4211 -11.5525 2.1053 C 0 0 0 0 0 0 7.3106 -11.7001 1.2473 C 0 0 0 0 0 0 7.5081 -12.1302 -0.0825 C 0 0 0 0 0 0 8.8077 -12.4030 -0.5516 C 0 0 0 0 0 0 5.9134 -11.3936 1.7541 C 0 0 0 0 0 0 5.6466 -9.8799 1.8966 C 0 0 0 0 0 0 4.2309 -9.6030 2.4327 C 0 0 0 0 0 0 3.9600 -8.0937 2.5671 C 0 0 0 0 0 0 5.5535 -7.6103 0.7445 C 0 0 0 0 0 0 5.8480 -9.1096 0.5756 C 0 0 0 0 0 0 3.7705 -5.9632 1.3029 C 0 0 0 0 0 0 3.2766 -5.5314 -0.0918 C 0 0 2 0 0 0 4.1121 -5.4892 -0.7935 H 0 0 0 0 0 0 2.6148 -4.1607 -0.0659 C 0 0 0 0 0 0 3.3466 -3.0102 -0.4370 C 0 0 0 0 0 0 2.7359 -1.7384 -0.4112 C 0 0 0 0 0 0 1.3896 -1.5993 -0.0104 C 0 0 0 0 0 0 0.6565 -2.7472 0.3487 C 0 0 0 0 0 0 1.2630 -4.0205 0.3253 C 0 0 0 0 0 0 0.7623 -0.3437 0.0276 N 0 0 0 0 0 0 -0.5051 0.0798 -0.3582 C 0 0 0 0 0 0 -0.5504 1.4235 -0.0572 C 0 0 0 0 0 0 0.6607 1.8141 0.5156 N 0 0 0 0 0 0 1.3984 0.7171 0.5415 C 0 0 0 0 0 0 2.4024 -6.5516 -0.5330 O 0 0 0 0 0 0 10.9102 -12.4659 -0.0526 H 0 0 0 0 0 0 10.5696 -11.7188 2.2942 H 0 0 0 0 0 0 8.2851 -11.2365 3.1296 H 0 0 0 0 0 0 6.6684 -12.2594 -0.7501 H 0 0 0 0 0 0 8.9581 -12.7383 -1.5681 H 0 0 0 0 0 0 5.7864 -11.8910 2.7174 H 0 0 0 0 0 0 5.1816 -11.8493 1.0850 H 0 0 0 0 0 0 6.3636 -9.4930 2.6236 H 0 0 0 0 0 0 4.1028 -10.0840 3.4045 H 0 0 0 0 0 0 3.4880 -10.0563 1.7736 H 0 0 0 0 0 0 4.6041 -7.6649 3.3375 H 0 0 0 0 0 0 2.9306 -7.9492 2.9009 H 0 0 0 0 0 0 5.6744 -7.1168 -0.2204 H 0 0 0 0 0 0 6.2876 -7.1638 1.4184 H 0 0 0 0 0 0 6.8741 -9.2295 0.2224 H 0 0 0 0 0 0 5.2117 -9.5332 -0.2035 H 0 0 0 0 0 0 4.5764 -5.3202 1.6616 H 0 0 0 0 0 0 2.9447 -5.8408 2.0066 H 0 0 0 0 0 0 4.3777 -3.0844 -0.7525 H 0 0 0 0 0 0 3.2941 -0.8628 -0.7092 H 0 0 0 0 0 0 -0.3748 -2.6357 0.6504 H 0 0 0 0 0 0 0.6762 -4.8829 0.6094 H 0 0 0 0 0 0 -1.2529 -0.5609 -0.8055 H 0 0 0 0 0 0 -1.3532 2.1330 -0.2018 H 0 0 0 0 0 0 2.4004 0.7032 0.9483 H 0 0 0 0 0 0 2.0053 -6.2778 -1.3548 H 0 0 0 0 0 0 4.1827 -7.3891 1.2767 N 0 3 0 0 0 0 3.5239 -7.7763 0.6045 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 54 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03809153 > 14_S_27_13_16_15 > 47.2194 > 8.69741e-05 > 1 > 14_S_27_13_16_15 > 14_S_27_13_16_15 > ZINC03809153-1709 $$$$ ZINC03809153 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 9.8767 -12.2920 0.2485 C 0 0 0 0 0 0 9.6925 -11.8902 1.5853 C 0 0 0 0 0 0 8.3983 -11.6126 2.0662 C 0 0 0 0 0 0 7.2829 -11.7340 1.2103 C 0 0 0 0 0 0 7.4709 -12.1424 -0.1278 C 0 0 0 0 0 0 8.7659 -12.4195 -0.6070 C 0 0 0 0 0 0 5.8908 -11.4241 1.7286 C 0 0 0 0 0 0 5.6398 -9.9107 1.9009 C 0 0 0 0 0 0 4.2269 -9.6286 2.4412 C 0 0 0 0 0 0 3.9729 -8.1191 2.6054 C 0 0 0 0 0 0 5.5733 -7.6177 0.7948 C 0 0 0 0 0 0 5.8509 -9.1164 0.5959 C 0 0 0 0 0 0 3.8055 -5.9602 1.3815 C 0 0 0 0 0 0 3.3229 -5.4929 -0.0069 C 0 0 2 0 0 0 4.1621 -5.4577 -0.7043 H 0 0 0 0 0 0 2.6813 -4.1101 0.0252 C 0 0 0 0 0 0 3.4173 -2.9726 -0.3733 C 0 0 0 0 0 0 2.8158 -1.6966 -0.3795 C 0 0 0 0 0 0 1.4676 -1.5408 0.0134 C 0 0 0 0 0 0 0.7338 -2.6759 0.4236 C 0 0 0 0 0 0 1.3368 -3.9503 0.4297 C 0 0 0 0 0 0 0.8495 -0.2657 -0.0174 N 0 0 0 0 0 0 -0.4104 -0.0044 -0.5075 C 0 0 0 0 0 0 -0.6358 1.3410 -0.3597 C 0 0 0 0 0 0 1.3920 0.8833 0.4218 C 0 0 0 0 0 0 2.4342 -6.4922 -0.4661 O 0 0 0 0 0 0 10.8695 -12.5136 -0.1175 H 0 0 0 0 0 0 10.5459 -11.8054 2.2433 H 0 0 0 0 0 0 8.2699 -11.3157 3.0971 H 0 0 0 0 0 0 6.6275 -12.2538 -0.7939 H 0 0 0 0 0 0 8.9093 -12.7403 -1.6293 H 0 0 0 0 0 0 5.7628 -11.9390 2.6825 H 0 0 0 0 0 0 5.1524 -11.8602 1.0537 H 0 0 0 0 0 0 6.3607 -9.5468 2.6359 H 0 0 0 0 0 0 4.0930 -10.1277 3.4031 H 0 0 0 0 0 0 3.4798 -10.0612 1.7729 H 0 0 0 0 0 0 4.6217 -7.7139 3.3844 H 0 0 0 0 0 0 2.9452 -7.9704 2.9421 H 0 0 0 0 0 0 5.7026 -7.1071 -0.1600 H 0 0 0 0 0 0 6.3116 -7.1942 1.4787 H 0 0 0 0 0 0 6.8761 -9.2409 0.2413 H 0 0 0 0 0 0 5.2112 -9.5179 -0.1921 H 0 0 0 0 0 0 4.6174 -5.3345 1.7566 H 0 0 0 0 0 0 2.9781 -5.8435 2.0840 H 0 0 0 0 0 0 4.4451 -3.0692 -0.6968 H 0 0 0 0 0 0 3.3955 -0.8472 -0.7138 H 0 0 0 0 0 0 -0.2971 -2.5819 0.7364 H 0 0 0 0 0 0 0.7530 -4.8083 0.7365 H 0 0 0 0 0 0 -1.0461 -0.7756 -0.9280 H 0 0 0 0 0 0 -1.4953 1.9501 -0.6187 H 0 0 0 0 0 0 2.3683 0.9985 0.8654 H 0 0 0 0 0 0 2.0698 -6.2175 -1.3020 H 0 0 0 0 0 0 4.2038 -7.3910 1.3291 N 0 3 0 0 0 0 3.5438 -7.7630 0.6497 H 0 0 0 0 0 0 0.4938 1.8569 0.2170 N 0 3 0 0 0 0 0.6288 2.8364 0.4539 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 53 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 55 1 0 0 0 25 51 1 0 0 0 25 55 2 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03809153 > 14_S_26_13_16_15 > 109.196 > 5.2193e-05 > 1 > 14_S_26_13_16_15 > 14_S_26_13_16_15 > ZINC03809153-1710 $$$$ ZINC03809310 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.2141 -0.2434 -2.1169 C 0 0 0 0 0 0 0.9942 -0.2409 -1.3872 O 0 0 0 0 0 0 0.5489 0.9567 -0.8766 C 0 0 0 0 0 0 1.2990 2.1588 -0.8863 C 0 0 0 0 0 0 0.7586 3.3332 -0.3294 C 0 0 0 0 0 0 -0.5235 3.3016 0.2412 C 0 0 0 0 0 0 -1.3039 2.1116 0.2758 C 0 0 0 0 0 0 -0.7387 0.9535 -0.3060 C 0 0 0 0 0 0 -2.5436 2.4012 0.9532 C 0 0 0 0 0 0 -2.5063 3.7356 1.2718 C 0 0 0 0 0 0 -1.2961 4.2647 0.8537 N 0 0 0 0 0 0 -1.0459 5.2393 0.9565 H 0 0 0 0 0 0 -3.6685 1.4500 1.2458 C 0 0 0 0 0 0 -3.2033 0.1264 1.8371 C 0 0 0 0 0 0 -3.6741 -1.0520 1.3907 C 0 0 0 0 0 0 -3.1964 -2.3868 1.9234 C 0 0 0 0 0 0 -1.8985 -2.2421 2.7367 C 0 0 0 0 0 0 -2.1619 0.2019 2.9544 C 0 0 0 0 0 0 -0.8820 -1.0371 4.6631 C 0 0 0 0 0 0 -1.0520 -2.0656 5.7936 C 0 0 0 0 0 0 0.0499 -1.9622 6.8684 C 0 0 0 0 0 0 -0.1216 -2.9788 8.0060 C 0 0 0 0 0 0 -1.0814 -3.7486 7.9807 O 0 0 0 0 0 0 0.8543 -3.0100 9.0923 C 0 0 0 0 0 0 0.8847 -3.8314 10.1906 C 0 0 0 0 0 0 1.9962 -3.5736 11.0473 C 0 0 0 0 0 0 2.7971 -2.5591 10.5897 C 0 0 0 0 0 0 2.2021 -1.8955 9.0914 S 0 0 0 0 0 0 2.3920 -1.2408 -2.5187 H 0 0 0 0 0 0 2.1774 0.4486 -2.9597 H 0 0 0 0 0 0 3.0612 0.0098 -1.4783 H 0 0 0 0 0 0 2.2882 2.2056 -1.3180 H 0 0 0 0 0 0 1.3297 4.2496 -0.3467 H 0 0 0 0 0 0 -1.3081 0.0388 -0.3295 H 0 0 0 0 0 0 -3.2468 4.3576 1.7595 H 0 0 0 0 0 0 -4.3654 1.9051 1.9509 H 0 0 0 0 0 0 -4.2428 1.2688 0.3356 H 0 0 0 0 0 0 -4.4223 -1.0815 0.6085 H 0 0 0 0 0 0 -3.9921 -2.8225 2.5300 H 0 0 0 0 0 0 -3.0340 -3.0683 1.0863 H 0 0 0 0 0 0 -1.7091 -3.1763 3.2659 H 0 0 0 0 0 0 -1.0516 -2.0907 2.0634 H 0 0 0 0 0 0 -1.2048 0.5105 2.5313 H 0 0 0 0 0 0 -2.4634 0.9753 3.6630 H 0 0 0 0 0 0 0.0769 -1.1694 4.1576 H 0 0 0 0 0 0 -0.8529 -0.0435 5.1154 H 0 0 0 0 0 0 -2.0245 -1.9290 6.2709 H 0 0 0 0 0 0 -1.0470 -3.0806 5.3941 H 0 0 0 0 0 0 1.0299 -2.1217 6.4179 H 0 0 0 0 0 0 0.0565 -0.9642 7.3073 H 0 0 0 0 0 0 0.1537 -4.5994 10.4032 H 0 0 0 0 0 0 2.1655 -4.1347 11.9562 H 0 0 0 0 0 0 3.6975 -2.1639 11.0415 H 0 0 0 0 0 0 -1.9917 -1.0913 3.6744 N 0 3 2 0 0 0 -2.8462 -1.2230 4.1981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 54 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03809310 > 54_R_18_17_19_55 > 31.4329 > 0.000122857 > 1 > 54_R_18_17_19_55 > 54_R_18_17_19_55 > ZINC03809310-1711 $$$$ ZINC03810926 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -3.1620 3.8347 -10.0918 C 0 0 0 0 0 0 -3.8142 2.9246 -9.2175 O 0 0 0 0 0 0 -3.3889 2.8573 -7.9101 C 0 0 0 0 0 0 -4.0700 1.9617 -7.0653 C 0 0 0 0 0 0 -3.7067 1.8250 -5.7126 C 0 0 0 0 0 0 -2.6450 2.5847 -5.1732 C 0 0 0 0 0 0 -1.9588 3.4832 -6.0211 C 0 0 0 0 0 0 -2.3250 3.6214 -7.3741 C 0 0 0 0 0 0 -2.2900 2.4504 -3.8710 N 0 0 0 0 0 0 -0.9036 2.5722 -3.4182 C 0 0 0 0 0 0 -0.5281 1.4457 -2.4383 C 0 0 0 0 0 0 -2.9142 1.1766 -1.8393 C 0 0 0 0 0 0 -3.2776 2.3205 -2.7981 C 0 0 0 0 0 0 -1.1577 0.3721 -0.2820 C 0 0 0 0 0 0 -1.6758 0.9095 1.0208 C 0 0 0 0 0 0 -2.1449 0.2094 2.1690 C 0 0 0 0 0 0 -2.5128 1.1964 3.0221 C 0 0 0 0 0 0 -2.2783 2.4019 2.4079 N 0 0 0 0 0 0 -2.4398 3.3122 2.8258 H 0 0 0 0 0 0 -1.7685 2.2329 1.1649 N 0 0 0 0 0 0 -3.0524 0.9828 4.3521 C 0 0 0 0 0 0 -3.6421 2.0084 5.1213 C 0 0 0 0 0 0 -4.1705 1.7185 6.3943 C 0 0 0 0 0 0 -4.1111 0.4060 6.9008 C 0 0 0 0 0 0 -3.5205 -0.6199 6.1382 C 0 0 0 0 0 0 -2.9897 -0.3389 4.8620 C 0 0 0 0 0 0 -2.3045 -1.4539 4.0570 C 0 0 0 0 0 0 -2.2832 -1.2489 2.5154 C 0 0 0 0 0 0 -3.2639 4.8639 -9.7451 H 0 0 0 0 0 0 -2.1042 3.5928 -10.2029 H 0 0 0 0 0 0 -3.6185 3.7740 -11.0798 H 0 0 0 0 0 0 -4.8815 1.3716 -7.4662 H 0 0 0 0 0 0 -4.2491 1.1132 -5.1101 H 0 0 0 0 0 0 -1.1540 4.0968 -5.6459 H 0 0 0 0 0 0 -1.7758 4.3249 -7.9809 H 0 0 0 0 0 0 -0.7718 3.5488 -2.9482 H 0 0 0 0 0 0 -0.2147 2.5415 -4.2646 H 0 0 0 0 0 0 0.4650 1.6404 -2.0297 H 0 0 0 0 0 0 -0.4712 0.4969 -2.9750 H 0 0 0 0 0 0 -3.0189 0.2186 -2.3518 H 0 0 0 0 0 0 -3.6161 1.1687 -1.0032 H 0 0 0 0 0 0 -3.3142 3.2652 -2.2522 H 0 0 0 0 0 0 -4.2860 2.1746 -3.1876 H 0 0 0 0 0 0 -1.5554 -0.6214 -0.4942 H 0 0 0 0 0 0 -0.0739 0.2699 -0.2102 H 0 0 0 0 0 0 -3.7042 3.0173 4.7435 H 0 0 0 0 0 0 -4.6247 2.5020 6.9843 H 0 0 0 0 0 0 -4.5158 0.1865 7.8790 H 0 0 0 0 0 0 -3.4707 -1.6208 6.5432 H 0 0 0 0 0 0 -2.7404 -2.4235 4.3020 H 0 0 0 0 0 0 -1.2749 -1.4872 4.4160 H 0 0 0 0 0 0 -3.2248 -1.6246 2.1132 H 0 0 0 0 0 0 -1.4988 -1.8613 2.0703 H 0 0 0 0 0 0 -1.5235 1.3329 -1.3451 N 0 3 0 0 0 0 -1.5180 2.2097 -0.8304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 54 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 54 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03810926 > 32.9586 > 9.91033e-05 > 1 > ZINC03810926-1712 $$$$ ZINC03810931 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -6.3216 -1.5395 6.7581 C 0 0 0 0 0 0 -6.7265 -0.3042 6.2171 C 0 0 0 0 0 0 -5.8176 0.4721 5.4722 C 0 0 0 0 0 0 -4.4994 0.0118 5.2674 C 0 0 0 0 0 0 -4.0896 -1.2310 5.8135 C 0 0 0 0 0 0 -5.0063 -2.0013 6.5591 C 0 0 0 0 0 0 -2.6432 -1.7197 5.6414 C 0 0 0 0 0 0 -1.8981 -1.1746 4.3897 C 0 0 0 0 0 0 -2.3235 0.2363 4.0829 C 0 0 0 0 0 0 -3.5152 0.7395 4.4880 C 0 0 0 0 0 0 -3.6075 2.0340 4.0392 N 0 0 0 0 0 0 -4.3853 2.6607 4.2166 H 0 0 0 0 0 0 -2.5049 2.3952 3.3413 N 0 0 0 0 0 0 -1.7222 1.3153 3.3740 C 0 0 0 0 0 0 -0.4036 1.3742 2.6586 C 0 0 0 0 0 0 -1.1576 1.6697 0.3094 C 0 0 0 0 0 0 -1.5826 2.7378 -0.7153 C 0 0 0 0 0 0 -0.5304 3.8216 -0.8995 C 0 0 0 0 0 0 0.4758 3.9691 -0.0179 C 0 0 0 0 0 0 0.6680 3.0887 1.2068 C 0 0 0 0 0 0 -0.7153 4.7568 -2.0825 C 0 0 0 0 0 0 -0.4010 4.0974 -3.4353 C 0 0 0 0 0 0 -0.5581 5.0403 -4.5785 C 0 0 0 0 0 0 0.3143 5.5994 -5.4706 C 0 0 0 0 0 0 -0.4651 6.4260 -6.3265 C 0 0 0 0 0 0 -1.7549 6.3097 -5.8924 C 0 0 0 0 0 0 -1.8275 5.4679 -4.8254 O 0 0 0 0 0 0 -7.0208 -2.1326 7.3311 H 0 0 0 0 0 0 -7.7373 0.0454 6.3733 H 0 0 0 0 0 0 -6.1464 1.4119 5.0559 H 0 0 0 0 0 0 -4.7045 -2.9458 6.9893 H 0 0 0 0 0 0 -2.6050 -2.8098 5.6574 H 0 0 0 0 0 0 -2.1109 -1.3864 6.5334 H 0 0 0 0 0 0 -2.1484 -1.8158 3.5437 H 0 0 0 0 0 0 -0.8208 -1.2661 4.5299 H 0 0 0 0 0 0 -0.0784 0.3857 2.3310 H 0 0 0 0 0 0 0.3533 1.7442 3.3518 H 0 0 0 0 0 0 -2.0278 1.0706 0.5849 H 0 0 0 0 0 0 -0.4359 0.9866 -0.1425 H 0 0 0 0 0 0 -1.8003 2.2550 -1.6686 H 0 0 0 0 0 0 -2.5096 3.2186 -0.3974 H 0 0 0 0 0 0 1.2121 4.7483 -0.1691 H 0 0 0 0 0 0 1.5212 2.4306 1.0337 H 0 0 0 0 0 0 0.9106 3.7242 2.0603 H 0 0 0 0 0 0 -1.7392 5.1345 -2.0799 H 0 0 0 0 0 0 -0.0736 5.6312 -1.9609 H 0 0 0 0 0 0 0.6181 3.7095 -3.4296 H 0 0 0 0 0 0 -1.0529 3.2406 -3.6039 H 0 0 0 0 0 0 1.3817 5.4356 -5.5074 H 0 0 0 0 0 0 -0.1267 7.0295 -7.1568 H 0 0 0 0 0 0 -2.6959 6.7343 -6.2132 H 0 0 0 0 0 0 -0.5524 2.2970 1.5109 N 0 3 2 0 0 0 -1.2616 2.9302 1.8765 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03810931 > 52_R_15_20_16_53 > 22.1427 > 8.95724e-05 > 1 > 52_R_15_20_16_53 > 52_R_15_20_16_53 > ZINC03810931-1713 $$$$ ZINC03810937 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 3.3298 -3.0153 1.0553 C 0 0 0 0 0 0 2.0721 -2.3562 1.0129 O 0 0 0 0 0 0 2.0272 -1.0661 0.5351 C 0 0 0 0 0 0 0.7633 -0.4498 0.4865 C 0 0 0 0 0 0 0.6186 0.8672 0.0120 C 0 0 0 0 0 0 1.7435 1.6016 -0.4247 C 0 0 0 0 0 0 3.0138 0.9843 -0.3746 C 0 0 0 0 0 0 3.1573 -0.3347 0.0978 C 0 0 0 0 0 0 1.6066 2.8729 -0.8775 N 0 0 0 0 0 0 0.4982 3.2826 -1.7417 C 0 0 0 0 0 0 -0.1370 4.5931 -1.2529 C 0 0 0 0 0 0 2.0077 5.2259 -0.1929 C 0 0 0 0 0 0 2.6290 3.8977 -0.6620 C 0 0 0 0 0 0 0.3461 6.9820 -0.7876 C 0 0 0 0 0 0 -0.0534 7.6089 -2.0912 C 0 0 0 0 0 0 -1.0850 8.5418 -2.3827 C 0 0 0 0 0 0 -0.9838 8.7252 -3.7027 C 0 0 0 0 0 0 0.0242 7.9634 -4.2233 N 0 0 0 0 0 0 0.3180 7.9246 -5.1938 H 0 0 0 0 0 0 0.6038 7.2528 -3.2112 N 0 0 0 0 0 0 -1.9490 9.6563 -4.1977 C 0 0 0 0 0 0 -2.2193 10.1512 -5.4832 C 0 0 0 0 0 0 -3.2737 11.0830 -5.6133 C 0 0 0 0 0 0 -4.0213 11.4935 -4.4815 C 0 0 0 0 0 0 -3.7324 10.9825 -3.1949 C 0 0 0 0 0 0 -2.6829 10.0553 -3.0674 C 0 0 0 0 0 0 -2.1925 9.3721 -1.7774 C 0 0 0 0 0 0 3.7673 -3.1048 0.0600 H 0 0 0 0 0 0 4.0293 -2.4983 1.7134 H 0 0 0 0 0 0 3.1943 -4.0236 1.4467 H 0 0 0 0 0 0 -0.1049 -0.9990 0.8212 H 0 0 0 0 0 0 -0.3692 1.3009 0.0097 H 0 0 0 0 0 0 3.8972 1.5022 -0.7159 H 0 0 0 0 0 0 4.1465 -0.7660 0.1113 H 0 0 0 0 0 0 0.8855 3.4126 -2.7542 H 0 0 0 0 0 0 -0.2638 2.5063 -1.8232 H 0 0 0 0 0 0 -0.6491 4.4232 -0.3041 H 0 0 0 0 0 0 -0.8938 4.9176 -1.9695 H 0 0 0 0 0 0 1.6310 5.1149 0.8257 H 0 0 0 0 0 0 2.7818 5.9948 -0.1639 H 0 0 0 0 0 0 3.3554 3.5703 0.0843 H 0 0 0 0 0 0 3.1841 4.0412 -1.5910 H 0 0 0 0 0 0 -0.4960 6.9189 -0.0967 H 0 0 0 0 0 0 1.0981 7.6138 -0.3126 H 0 0 0 0 0 0 -1.6459 9.8357 -6.3421 H 0 0 0 0 0 0 -3.5133 11.4888 -6.5862 H 0 0 0 0 0 0 -4.8233 12.2082 -4.6039 H 0 0 0 0 0 0 -4.3052 11.3000 -2.3353 H 0 0 0 0 0 0 -2.9880 8.7766 -1.3287 H 0 0 0 0 0 0 -1.8374 10.1123 -1.0596 H 0 0 0 0 0 0 0.8986 5.6428 -1.0843 N 0 3 0 0 0 0 1.2866 5.7886 -2.0127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 51 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 51 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 27 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03810937 > 61.3552 > 6.09273e-05 > 1 > ZINC03810937-1714 $$$$ ZINC03810938 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 2.5551 -2.9671 1.2392 C 0 0 0 0 0 0 1.9984 -1.8397 1.9003 O 0 0 0 0 0 0 1.7560 -0.7039 1.1615 C 0 0 0 0 0 0 1.1867 0.3878 1.8424 C 0 0 0 0 0 0 0.9022 1.5910 1.1700 C 0 0 0 0 0 0 1.1855 1.7293 -0.2069 C 0 0 0 0 0 0 1.7592 0.6340 -0.8915 C 0 0 0 0 0 0 2.0410 -0.5706 -0.2184 C 0 0 0 0 0 0 0.9165 2.8898 -0.8555 N 0 0 0 0 0 0 -0.3114 3.6517 -0.6220 C 0 0 0 0 0 0 -0.0207 5.1517 -0.4508 C 0 0 0 0 0 0 2.0451 4.8918 -1.7870 C 0 0 0 0 0 0 1.7532 3.3902 -1.9473 C 0 0 0 0 0 0 0.9851 7.1270 -1.5839 C 0 0 0 0 0 0 1.0403 7.5828 -3.0135 C 0 0 0 0 0 0 1.7778 8.6498 -3.6000 C 0 0 0 0 0 0 1.4573 8.5853 -4.9078 C 0 0 0 0 0 0 0.5954 7.5326 -5.0962 N 0 0 0 0 0 0 0.1922 7.2500 -5.9838 H 0 0 0 0 0 0 0.3420 6.8982 -3.9246 N 0 0 0 0 0 0 1.9940 9.4987 -5.8891 C 0 0 0 0 0 0 1.5535 9.5650 -7.2273 C 0 0 0 0 0 0 2.1475 10.4848 -8.1134 C 0 0 0 0 0 0 3.1808 11.3302 -7.6641 C 0 0 0 0 0 0 3.6209 11.2619 -6.3275 C 0 0 0 0 0 0 3.0266 10.3562 -5.4269 C 0 0 0 0 0 0 3.5103 10.2984 -4.1250 O 0 0 0 0 0 0 2.6878 9.7316 -3.0870 C 0 0 0 0 0 0 3.5393 -2.7419 0.8264 H 0 0 0 0 0 0 2.6772 -3.7798 1.9553 H 0 0 0 0 0 0 1.9016 -3.3258 0.4428 H 0 0 0 0 0 0 0.9688 0.2967 2.8967 H 0 0 0 0 0 0 0.4813 2.4044 1.7400 H 0 0 0 0 0 0 1.9748 0.6899 -1.9477 H 0 0 0 0 0 0 2.4731 -1.3813 -0.7847 H 0 0 0 0 0 0 -0.9733 3.4961 -1.4762 H 0 0 0 0 0 0 -0.8643 3.2784 0.2411 H 0 0 0 0 0 0 0.5107 5.3212 0.4876 H 0 0 0 0 0 0 -0.9648 5.6955 -0.3865 H 0 0 0 0 0 0 2.7102 5.0448 -0.9351 H 0 0 0 0 0 0 2.5746 5.2534 -2.6705 H 0 0 0 0 0 0 2.7030 2.8533 -1.9862 H 0 0 0 0 0 0 1.2498 3.1968 -2.8966 H 0 0 0 0 0 0 0.1496 7.6262 -1.0908 H 0 0 0 0 0 0 1.8869 7.4051 -1.0363 H 0 0 0 0 0 0 0.7636 8.9212 -7.5827 H 0 0 0 0 0 0 1.8140 10.5424 -9.1403 H 0 0 0 0 0 0 3.6396 12.0321 -8.3464 H 0 0 0 0 0 0 4.4184 11.9086 -5.9907 H 0 0 0 0 0 0 3.3475 9.3555 -2.3050 H 0 0 0 0 0 0 2.1115 10.5409 -2.6377 H 0 0 0 0 0 0 0.7913 5.6603 -1.5823 N 0 3 0 0 0 0 0.2514 5.5259 -2.4329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 52 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 52 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03810938 > 40.4024 > 0.000104102 > 1 > ZINC03810938-1715 $$$$ ZINC03810942 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 1.0030 -6.9383 2.4888 C 0 0 0 0 0 0 2.2249 -6.2438 2.4090 C 0 0 0 0 0 0 2.2432 -4.8375 2.4804 C 0 0 0 0 0 0 1.0364 -4.1208 2.6316 C 0 0 0 0 0 0 -0.1868 -4.8205 2.7141 C 0 0 0 0 0 0 -0.2019 -6.2268 2.6424 C 0 0 0 0 0 0 1.0534 -2.6081 2.6944 C 0 0 0 0 0 0 0.9750 -1.9929 1.2845 C 0 0 0 0 0 0 0.3763 0.0541 0.0416 C 0 0 0 0 0 0 0.1969 1.5738 0.1569 C 0 0 0 0 0 0 1.4078 2.2468 0.6228 N 0 0 0 0 0 0 2.1021 1.6480 1.7580 C 0 0 0 0 0 0 2.2419 0.1228 1.6242 C 0 0 0 0 0 0 1.4799 3.5822 0.4788 C 0 0 0 0 0 0 2.6611 4.2846 0.1135 C 0 0 0 0 0 0 2.2453 5.5743 0.0783 C 0 0 0 0 0 0 0.9055 5.6035 0.3912 N 0 0 0 0 0 0 0.3243 6.4310 0.4228 H 0 0 0 0 0 0 0.4216 4.3623 0.6317 N 0 0 0 0 0 0 3.0920 6.7037 -0.2560 C 0 0 0 0 0 0 2.7066 8.0455 -0.0517 C 0 0 0 0 0 0 3.5946 9.0898 -0.3751 C 0 0 0 0 0 0 4.8669 8.7965 -0.9024 C 0 0 0 0 0 0 5.2545 7.4588 -1.1112 C 0 0 0 0 0 0 4.3722 6.4064 -0.7891 C 0 0 0 0 0 0 4.7840 4.9513 -1.0642 C 0 0 0 0 0 0 4.0769 3.8793 -0.1870 C 0 0 0 0 0 0 0.9905 -8.0183 2.4377 H 0 0 0 0 0 0 3.1485 -6.7946 2.2972 H 0 0 0 0 0 0 3.1919 -4.3235 2.4226 H 0 0 0 0 0 0 -1.1222 -4.2935 2.8376 H 0 0 0 0 0 0 -1.1375 -6.7644 2.7096 H 0 0 0 0 0 0 1.9608 -2.3051 3.2173 H 0 0 0 0 0 0 0.2166 -2.2734 3.3098 H 0 0 0 0 0 0 0.0692 -2.3738 0.8083 H 0 0 0 0 0 0 1.8078 -2.3393 0.6691 H 0 0 0 0 0 0 -0.5895 -0.3999 -0.1873 H 0 0 0 0 0 0 1.0390 -0.1781 -0.7946 H 0 0 0 0 0 0 -0.0952 1.9855 -0.8120 H 0 0 0 0 0 0 -0.6190 1.8107 0.8429 H 0 0 0 0 0 0 1.5516 1.9014 2.6662 H 0 0 0 0 0 0 3.0901 2.0985 1.8704 H 0 0 0 0 0 0 2.6493 -0.2732 2.5544 H 0 0 0 0 0 0 2.9669 -0.1110 0.8419 H 0 0 0 0 0 0 1.7387 8.2846 0.3616 H 0 0 0 0 0 0 3.3019 10.1181 -0.2166 H 0 0 0 0 0 0 5.5457 9.6002 -1.1514 H 0 0 0 0 0 0 6.2292 7.2470 -1.5271 H 0 0 0 0 0 0 5.8669 4.8415 -0.9935 H 0 0 0 0 0 0 4.5287 4.7651 -2.1082 H 0 0 0 0 0 0 4.6270 3.7895 0.7497 H 0 0 0 0 0 0 4.1319 2.9024 -0.6671 H 0 0 0 0 0 0 0.9360 -0.5071 1.2966 N 0 3 0 0 0 0 0.2918 -0.2219 2.0206 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 53 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03810942 > 35.6187 > 5.992e-05 > 1 > ZINC03810942-1716 $$$$ ZINC03811207 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.2537 0.4198 -3.1149 C 0 0 0 0 0 0 2.3378 -0.4768 -3.1390 C 0 0 0 0 0 0 3.0655 -0.7326 -1.9602 C 0 0 0 0 0 0 2.7185 -0.0960 -0.7469 C 0 0 0 0 0 0 1.6317 0.8163 -0.7345 C 0 0 0 0 0 0 0.9025 1.0666 -1.9153 C 0 0 0 0 0 0 1.2813 1.4786 0.4573 C 0 0 0 0 0 0 2.0113 1.2386 1.6341 C 0 0 0 0 0 0 3.0860 0.3300 1.6287 C 0 0 0 0 0 0 3.4483 -0.3549 0.4406 C 0 0 0 0 0 0 4.4713 -1.2800 0.3833 O 0 0 0 0 0 0 5.3175 -1.4129 1.5206 C 0 0 0 0 0 0 6.2626 -2.5683 1.2324 C 0 0 0 0 0 0 7.4340 -2.3958 0.9064 O 0 0 0 0 0 0 5.6191 -3.7469 1.2135 O 0 0 0 0 0 0 6.2595 -4.9086 0.7113 C 0 0 1 0 0 0 7.2988 -4.7199 0.4363 H 0 0 0 0 0 0 6.2406 -6.0037 1.7910 C 0 0 0 0 0 0 6.7856 -7.3339 1.2446 C 0 0 0 0 0 0 6.0254 -7.7774 -0.0172 C 0 0 0 0 0 0 6.0465 -6.6834 -1.0981 C 0 0 0 0 0 0 5.4741 -5.3543 -0.5462 C 0 0 2 0 0 0 4.4494 -5.5500 -0.2221 H 0 0 0 0 0 0 6.6189 -3.8671 -2.2771 C 0 0 0 0 0 0 6.1182 -3.0481 -3.4631 C 0 0 0 0 0 0 4.8146 -3.7480 -3.8503 C 0 0 0 0 0 0 4.2910 -4.3755 -2.5494 C 0 0 0 0 0 0 0.6946 0.6217 -4.0179 H 0 0 0 0 0 0 2.6110 -0.9566 -4.0674 H 0 0 0 0 0 0 3.9040 -1.4057 -1.9976 H 0 0 0 0 0 0 0.0738 1.7606 -1.9083 H 0 0 0 0 0 0 0.4568 2.1776 0.4735 H 0 0 0 0 0 0 1.7428 1.7535 2.5457 H 0 0 0 0 0 0 3.6093 0.1795 2.5601 H 0 0 0 0 0 0 5.8817 -0.4955 1.6940 H 0 0 0 0 0 0 4.7432 -1.6483 2.4172 H 0 0 0 0 0 0 6.8312 -5.6879 2.6523 H 0 0 0 0 0 0 5.2225 -6.1513 2.1549 H 0 0 0 0 0 0 6.7140 -8.1071 2.0115 H 0 0 0 0 0 0 7.8482 -7.2314 1.0175 H 0 0 0 0 0 0 4.9948 -8.0271 0.2421 H 0 0 0 0 0 0 6.4669 -8.6962 -0.4084 H 0 0 0 0 0 0 5.4813 -7.0289 -1.9644 H 0 0 0 0 0 0 7.0781 -6.5606 -1.4293 H 0 0 0 0 0 0 7.3132 -3.3039 -1.6519 H 0 0 0 0 0 0 7.1466 -4.7407 -2.6595 H 0 0 0 0 0 0 6.8369 -3.0095 -4.2838 H 0 0 0 0 0 0 5.9190 -2.0203 -3.1545 H 0 0 0 0 0 0 5.0218 -4.5337 -4.5795 H 0 0 0 0 0 0 4.0958 -3.0658 -4.3074 H 0 0 0 0 0 0 4.0009 -5.4128 -2.7231 H 0 0 0 0 0 0 3.4067 -3.8514 -2.1823 H 0 0 0 0 0 0 5.3847 -4.2549 -1.5540 N 0 3 0 0 0 0 5.1325 -3.4334 -1.0157 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03811207 > 16_S_15_22_18_17 > 22_S_53_16_21_23 > 66.3796 > 0.000105466 > 1 > 16_S_15_22_18_17 > 22_S_53_16_21_23 > 16_S_15_22_18_17 > 22_S_53_16_21_23 > ZINC03811207-1717 $$$$ ZINC03812730 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.9590 4.0310 1.5753 C 0 0 0 0 0 0 -1.1442 3.6855 0.0892 C 0 0 2 0 0 0 -0.3617 4.1579 -0.5046 H 0 0 0 0 0 0 -2.5123 4.1627 -0.4345 C 0 0 0 0 0 0 -4.2681 3.5768 -2.0707 C 0 0 0 0 0 0 -2.0517 4.2684 -2.8782 C 0 0 0 0 0 0 -1.1580 2.2744 -0.1049 O 0 0 0 0 0 0 0.0190 1.5559 -0.0528 C 0 0 0 0 0 0 1.3149 2.1236 0.0439 C 0 0 0 0 0 0 2.4543 1.2958 0.0943 C 0 0 0 0 0 0 2.3284 -0.1082 0.0475 C 0 0 0 0 0 0 1.0395 -0.6713 -0.0554 C 0 0 0 0 0 0 -0.1003 0.1531 -0.1068 C 0 0 0 0 0 0 3.5133 -0.9717 0.1163 C 0 0 0 0 0 0 4.8136 -0.7077 -0.4340 C 0 0 0 0 0 0 5.4829 0.2787 -1.1886 C 0 0 0 0 0 0 6.8415 0.0860 -1.5063 C 0 0 0 0 0 0 7.4969 -1.0835 -1.0714 C 0 0 0 0 0 0 6.9015 -2.0620 -0.3609 N 0 0 0 0 0 0 5.5954 -1.8303 -0.0667 C 0 0 0 0 0 0 4.7302 -2.6401 0.6451 N 0 0 0 0 0 0 3.4699 -2.1299 0.7350 N 0 0 0 0 0 0 5.0406 -3.9101 1.2610 C 0 0 0 0 0 0 6.0993 -3.7849 2.2728 C 0 0 0 0 0 0 6.9282 -3.6857 3.0738 N 0 0 0 0 0 0 -1.7313 3.5674 2.1901 H 0 0 0 0 0 0 0.0029 3.6883 1.9565 H 0 0 0 0 0 0 -1.0060 5.1080 1.7390 H 0 0 0 0 0 0 -3.2768 3.8159 0.2638 H 0 0 0 0 0 0 -2.5721 5.2527 -0.4366 H 0 0 0 0 0 0 -4.6934 4.5818 -2.0917 H 0 0 0 0 0 0 -4.4667 3.1061 -3.0351 H 0 0 0 0 0 0 -4.8027 2.9995 -1.3144 H 0 0 0 0 0 0 -0.9752 4.1818 -2.7281 H 0 0 0 0 0 0 -2.2760 3.8027 -3.8395 H 0 0 0 0 0 0 -2.3001 5.3285 -2.9550 H 0 0 0 0 0 0 1.4788 3.1882 0.0989 H 0 0 0 0 0 0 3.4316 1.7442 0.1974 H 0 0 0 0 0 0 0.9248 -1.7461 -0.0860 H 0 0 0 0 0 0 -1.0757 -0.3066 -0.1739 H 0 0 0 0 0 0 4.9632 1.1637 -1.5222 H 0 0 0 0 0 0 7.3884 0.8221 -2.0798 H 0 0 0 0 0 0 8.5391 -1.2418 -1.3104 H 0 0 0 0 0 0 4.1503 -4.3254 1.7322 H 0 0 0 0 0 0 5.3804 -4.6023 0.4911 H 0 0 0 0 0 0 -2.8131 3.6144 -1.7852 N 0 3 0 0 0 0 -2.5041 2.6481 -1.7462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 46 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 46 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 3 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03812730 > 2_R_7_4_1_3 > 4.51275 > 9.26796e-05 > 1 > 2_R_7_4_1_3 > 2_R_7_4_1_3 > ZINC03812730-1718 $$$$ ZINC03813017 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.2956 2.2100 -0.0268 C 0 0 0 0 0 0 -4.8653 3.1334 0.8616 C 0 0 0 0 0 0 -4.0758 3.6737 1.8877 C 0 0 0 0 0 0 -2.7274 3.2928 2.0349 C 0 0 0 0 0 0 -2.1207 2.3564 1.1506 C 0 0 0 0 0 0 -2.9467 1.8329 0.1155 C 0 0 0 0 0 0 -0.7981 1.9982 1.2732 N 0 0 0 0 0 0 -0.0364 2.1475 2.4091 C 0 0 0 0 0 0 1.1710 1.4200 2.5983 C 0 0 0 0 0 0 1.9654 1.5697 3.7517 C 0 0 0 0 0 0 1.5813 2.4716 4.7569 C 0 0 0 0 0 0 0.4015 3.2152 4.5934 C 0 0 0 0 0 0 -0.3975 3.0560 3.4432 C 0 0 0 0 0 0 -1.8434 4.0439 3.3526 S 0 0 0 0 0 0 3.1789 0.7819 3.8857 C 0 0 0 0 0 0 4.1402 0.1475 3.9800 N 0 0 0 0 0 0 -0.1252 1.4717 0.0721 C 0 0 0 0 0 0 -0.1826 -0.0740 -0.0410 C 0 0 0 0 0 0 0.6736 -0.6024 -1.2078 C 0 0 0 0 0 0 1.4345 -2.7990 -0.3107 C 0 0 0 0 0 0 1.2478 -4.3240 -0.4091 C 0 0 0 0 0 0 1.5788 -4.8396 -1.8173 C 0 0 0 0 0 0 0.7738 -4.0570 -2.8647 C 0 0 0 0 0 0 0.9750 -2.5404 -2.7134 C 0 0 0 0 0 0 1.2008 -6.1904 -1.9148 O 0 0 0 0 0 0 -4.8956 1.7956 -0.8243 H 0 0 0 0 0 0 -5.8993 3.4315 0.7567 H 0 0 0 0 0 0 -4.5073 4.3896 2.5727 H 0 0 0 0 0 0 -2.5816 1.1346 -0.6143 H 0 0 0 0 0 0 1.5379 0.7264 1.8637 H 0 0 0 0 0 0 2.1837 2.5994 5.6462 H 0 0 0 0 0 0 0.1007 3.9159 5.3595 H 0 0 0 0 0 0 0.9112 1.8141 0.0608 H 0 0 0 0 0 0 -0.5435 1.9338 -0.8241 H 0 0 0 0 0 0 0.1330 -0.5246 0.8969 H 0 0 0 0 0 0 -1.2107 -0.4090 -0.1676 H 0 0 0 0 0 0 0.3007 -0.1424 -2.1251 H 0 0 0 0 0 0 1.7095 -0.2730 -1.1038 H 0 0 0 0 0 0 2.4901 -2.5471 -0.4311 H 0 0 0 0 0 0 1.1535 -2.4814 0.6934 H 0 0 0 0 0 0 0.2187 -4.5831 -0.1513 H 0 0 0 0 0 0 1.8775 -4.8231 0.3299 H 0 0 0 0 0 0 2.6482 -4.7484 -2.0201 H 0 0 0 0 0 0 -0.2875 -4.2978 -2.7747 H 0 0 0 0 0 0 1.0670 -4.3734 -3.8678 H 0 0 0 0 0 0 0.3529 -2.0289 -3.4501 H 0 0 0 0 0 0 2.0102 -2.2767 -2.9397 H 0 0 0 0 0 0 1.8389 -6.7518 -1.4917 H 0 0 0 0 0 0 0.6238 -2.0851 -1.3396 N 0 3 0 0 0 0 -0.3411 -2.3556 -1.1969 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03813017 > 68.1728 > 7.56791e-05 > 1 > ZINC03813017-1719 $$$$ ZINC03813368 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 7.8713 1.0374 4.6116 C 0 0 0 0 0 0 8.6106 1.7689 3.4695 C 0 0 2 0 0 0 7.9096 2.5017 3.0744 H 0 0 0 0 0 0 8.9045 0.8987 2.2497 C 0 0 0 0 0 0 8.9895 1.5100 0.9774 C 0 0 0 0 0 0 9.2782 0.7418 -0.1665 C 0 0 0 0 0 0 9.4833 -0.6449 -0.0504 C 0 0 0 0 0 0 9.3951 -1.2643 1.2095 C 0 0 0 0 0 0 9.1051 -0.4988 2.3550 C 0 0 0 0 0 0 10.9036 1.5573 4.4529 C 0 0 0 0 0 0 12.2690 2.2635 4.5985 C 0 0 1 0 0 0 12.6077 2.5647 3.6058 H 0 0 0 0 0 0 12.1204 3.5244 5.4654 C 0 0 0 0 0 0 10.9974 4.4419 4.9502 C 0 0 2 0 0 0 10.8527 5.2136 5.7098 H 0 0 0 0 0 0 9.6625 3.6667 4.8059 C 0 0 1 0 0 0 9.3733 3.2973 5.7920 H 0 0 0 0 0 0 8.5666 4.6601 4.3487 C 0 0 0 0 0 0 8.9270 5.3685 3.0329 C 0 0 0 0 0 0 10.2676 6.1241 3.1543 C 0 0 1 0 0 0 10.1365 6.8990 3.9125 H 0 0 0 0 0 0 11.3806 5.1771 3.6430 C 0 0 0 0 0 0 10.6763 6.8375 1.8464 C 0 0 0 0 0 0 9.5986 7.7568 1.2999 C 0 0 0 0 0 0 9.2694 8.9438 1.9847 C 0 0 0 0 0 0 8.2609 9.7902 1.4871 C 0 0 0 0 0 0 7.5711 9.4732 0.3007 C 0 0 0 0 0 0 7.9093 8.2821 -0.3881 C 0 0 0 0 0 0 8.9161 7.4316 0.1093 C 0 0 0 0 0 0 6.6003 10.3594 -0.1097 O 0 0 0 0 0 0 5.9422 10.1116 -1.3435 C 0 0 0 0 0 0 13.3494 1.3232 5.1653 C 0 0 0 0 0 0 13.4945 0.2276 4.2899 O 0 0 0 0 0 0 7.5739 1.7237 5.4044 H 0 0 0 0 0 0 6.9558 0.5757 4.2377 H 0 0 0 0 0 0 8.4651 0.2469 5.0696 H 0 0 0 0 0 0 8.8252 2.5712 0.8554 H 0 0 0 0 0 0 9.3372 1.2113 -1.1390 H 0 0 0 0 0 0 9.7020 -1.2360 -0.9294 H 0 0 0 0 0 0 9.5481 -2.3316 1.2936 H 0 0 0 0 0 0 9.0456 -1.0107 3.3042 H 0 0 0 0 0 0 11.0312 0.7025 3.7898 H 0 0 0 0 0 0 10.5935 1.1534 5.4175 H 0 0 0 0 0 0 13.0646 4.0712 5.5040 H 0 0 0 0 0 0 11.9029 3.2344 6.4953 H 0 0 0 0 0 0 8.4546 5.4249 5.1201 H 0 0 0 0 0 0 7.5783 4.2050 4.2932 H 0 0 0 0 0 0 8.1269 6.0696 2.7866 H 0 0 0 0 0 0 8.9671 4.6602 2.2056 H 0 0 0 0 0 0 11.6202 4.4692 2.8498 H 0 0 0 0 0 0 12.2919 5.7553 3.8083 H 0 0 0 0 0 0 10.9390 6.1046 1.0823 H 0 0 0 0 0 0 11.5764 7.4325 2.0107 H 0 0 0 0 0 0 9.7865 9.2150 2.8936 H 0 0 0 0 0 0 8.0132 10.6992 2.0161 H 0 0 0 0 0 0 7.4104 8.0011 -1.3029 H 0 0 0 0 0 0 9.1596 6.5311 -0.4349 H 0 0 0 0 0 0 5.2344 10.9166 -1.5414 H 0 0 0 0 0 0 6.6487 10.0830 -2.1742 H 0 0 0 0 0 0 5.3790 9.1781 -1.3143 H 0 0 0 0 0 0 14.3067 1.8422 5.2458 H 0 0 0 0 0 0 13.0894 0.9655 6.1633 H 0 0 0 0 0 0 14.2519 -0.2851 4.5474 H 0 0 0 0 0 0 9.8529 2.4733 3.9174 N 0 3 2 0 0 0 10.2412 2.8408 3.0605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 64 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 64 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 32 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 64 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03813368 > 2_R_64_4_1_3 > 11_R_32_10_13_12 > 14_R_16_13_22_15 > 16_R_64_14_18_17 > 20_S_23_22_19_21 > 64_R_2_16_10_65 > 59.9491 > 0.000103674 > 1 > 2_R_64_4_1_3 > 11_R_32_10_13_12 > 14_R_16_13_22_15 > 16_R_64_14_18_17 > 20_S_23_22_19_21 > 64_R_2_16_10_65 > 2_R_64_4_1_3 > 11_R_32_10_13_12 > 14_R_16_13_22_15 > 16_R_64_14_18_17 > 20_S_23_22_19_21 > 64_R_2_16_10_65 > ZINC03813368-1720 $$$$ ZINC03813883 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.1682 4.5385 0.3791 C 0 0 0 0 0 0 0.9201 3.8606 0.9579 C 0 0 0 0 0 0 0.9522 2.4523 0.9610 C 0 0 0 0 0 0 -0.0990 1.6999 0.3890 C 0 0 0 0 0 0 -1.1855 2.3962 -0.1881 C 0 0 0 0 0 0 -1.2221 3.8043 -0.1948 C 0 0 0 0 0 0 -0.0635 0.2249 0.3937 C 0 0 0 0 0 0 1.1298 -0.4736 0.1151 C 0 0 0 0 0 0 1.1661 -1.8811 0.1170 C 0 0 0 0 0 0 0.0027 -2.6382 0.3951 C 0 0 0 0 0 0 -1.1934 -1.9354 0.6826 C 0 0 0 0 0 0 -1.2221 -0.5277 0.6781 C 0 0 0 0 0 0 0.0725 -4.0711 0.4018 N 0 0 0 0 0 0 1.3450 -4.7805 0.5137 C 0 0 0 0 0 0 0.9835 -6.2430 0.7982 C 0 0 0 0 0 0 -0.4479 -6.3903 0.2736 C 0 0 2 0 0 0 -0.4336 -6.7048 -0.7703 H 0 0 0 0 0 0 -0.9391 -4.9481 0.2413 C 0 0 0 0 0 0 -2.1344 -4.7076 0.0960 O 0 0 0 0 0 0 -1.3780 -7.2911 1.1219 C 0 0 0 0 0 0 -1.0783 -9.3430 -0.2499 C 0 0 0 0 0 0 -1.0652 -10.8846 -0.2926 C 0 0 0 0 0 0 -2.4669 -11.5018 -0.1454 C 0 0 0 0 0 0 -3.0463 -11.4313 1.2733 C 0 0 0 0 0 0 -3.0659 -10.0186 1.8787 C 0 0 0 0 0 0 -1.6548 -9.4960 2.2128 C 0 0 0 0 0 0 -0.1946 5.6190 0.3751 H 0 0 0 0 0 0 1.7303 4.4211 1.4018 H 0 0 0 0 0 0 1.7911 1.9484 1.4179 H 0 0 0 0 0 0 -1.9986 1.8485 -0.6415 H 0 0 0 0 0 0 -2.0585 4.3213 -0.6428 H 0 0 0 0 0 0 2.0302 0.0774 -0.1158 H 0 0 0 0 0 0 2.1069 -2.3577 -0.1129 H 0 0 0 0 0 0 -2.1115 -2.4492 0.9237 H 0 0 0 0 0 0 -2.1477 -0.0200 0.9082 H 0 0 0 0 0 0 1.8855 -4.6938 -0.4309 H 0 0 0 0 0 0 1.9714 -4.3614 1.3035 H 0 0 0 0 0 0 1.0268 -6.4215 1.8741 H 0 0 0 0 0 0 1.6831 -6.9278 0.3168 H 0 0 0 0 0 0 -1.3794 -6.9092 2.1448 H 0 0 0 0 0 0 -2.4100 -7.2003 0.7747 H 0 0 0 0 0 0 -1.9619 -8.9757 -0.7762 H 0 0 0 0 0 0 -0.2224 -8.9854 -0.8241 H 0 0 0 0 0 0 -0.3592 -11.3140 0.4196 H 0 0 0 0 0 0 -0.6931 -11.1827 -1.2749 H 0 0 0 0 0 0 -2.4233 -12.5514 -0.4434 H 0 0 0 0 0 0 -3.1571 -11.0336 -0.8497 H 0 0 0 0 0 0 -2.4977 -12.1096 1.9293 H 0 0 0 0 0 0 -4.0664 -11.8199 1.2481 H 0 0 0 0 0 0 -3.6316 -10.0785 2.8105 H 0 0 0 0 0 0 -3.6236 -9.3247 1.2481 H 0 0 0 0 0 0 -1.0131 -10.3297 2.5026 H 0 0 0 0 0 0 -1.7069 -8.8747 3.1088 H 0 0 0 0 0 0 -0.9963 -8.7330 1.1118 N 0 3 0 0 0 0 -0.0162 -8.7522 1.3588 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03813883 > 16_S_18_20_15_17 > 84.4892 > 6.096e-05 > 1 > 16_S_18_20_15_17 > 16_S_18_20_15_17 > ZINC03813883-1721 $$$$ ZINC03813954 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -2.3441 2.0415 0.2987 C 0 0 0 0 0 0 -1.1490 1.0739 0.1336 C 0 0 0 0 0 0 -1.6536 -0.2876 -0.4044 C 0 0 0 0 0 0 -0.1347 1.6764 -0.8835 C 0 0 0 0 0 0 -0.7968 3.3141 -2.6294 C 0 0 0 0 0 0 -0.0892 1.0488 -3.2853 C 0 0 0 0 0 0 -0.5093 0.8476 1.5187 C 0 0 0 0 0 0 0.8341 1.1936 1.8182 C 0 0 0 0 0 0 1.3747 0.9426 3.0939 C 0 0 0 0 0 0 0.5923 0.3332 4.0901 C 0 0 0 0 0 0 -0.7403 -0.0272 3.8199 C 0 0 0 0 0 0 -1.2846 0.2566 2.5461 C 0 0 0 0 0 0 -1.4773 -0.6202 4.8191 O 0 0 0 0 0 0 -2.1466 -1.7911 4.6168 C 0 0 0 0 0 0 -2.1495 -2.3928 3.5395 O 0 0 0 0 0 0 -2.8201 -2.1854 5.7874 N 0 0 0 0 0 0 -2.7689 -1.3525 6.9995 C 0 0 0 0 0 0 -3.6724 -3.3328 5.7920 C 0 0 0 0 0 0 -4.9525 -3.2562 6.3866 C 0 0 0 0 0 0 -5.8009 -4.3801 6.4179 C 0 0 0 0 0 0 -5.3820 -5.6111 5.8573 C 0 0 0 0 0 0 -4.1041 -5.6878 5.2718 C 0 0 0 0 0 0 -3.2543 -4.5662 5.2405 C 0 0 0 0 0 0 -6.1440 -6.7581 5.8424 O 0 0 0 0 0 0 -7.4206 -6.7237 6.4637 C 0 0 0 0 0 0 -2.8740 2.2281 -0.6345 H 0 0 0 0 0 0 -3.0893 1.6512 0.9933 H 0 0 0 0 0 0 -2.0205 3.0047 0.6969 H 0 0 0 0 0 0 -0.8335 -1.0011 -0.5030 H 0 0 0 0 0 0 -2.3849 -0.7484 0.2610 H 0 0 0 0 0 0 -2.1454 -0.2108 -1.3732 H 0 0 0 0 0 0 0.7346 1.0194 -0.9615 H 0 0 0 0 0 0 0.2463 2.6261 -0.5017 H 0 0 0 0 0 0 0.1993 3.7461 -2.7433 H 0 0 0 0 0 0 -1.3247 3.4318 -3.5772 H 0 0 0 0 0 0 -1.3349 3.9001 -1.8823 H 0 0 0 0 0 0 -0.1162 -0.0082 -3.0142 H 0 0 0 0 0 0 -0.6117 1.1536 -4.2376 H 0 0 0 0 0 0 0.9539 1.3303 -3.4410 H 0 0 0 0 0 0 1.4935 1.6528 1.0993 H 0 0 0 0 0 0 2.3990 1.2107 3.3123 H 0 0 0 0 0 0 1.0171 0.1362 5.0644 H 0 0 0 0 0 0 -2.3141 -0.0134 2.3631 H 0 0 0 0 0 0 -3.3289 -0.4277 6.8563 H 0 0 0 0 0 0 -3.1845 -1.8689 7.8655 H 0 0 0 0 0 0 -1.7417 -1.0979 7.2655 H 0 0 0 0 0 0 -5.3011 -2.3294 6.8174 H 0 0 0 0 0 0 -6.7704 -4.2712 6.8787 H 0 0 0 0 0 0 -3.7714 -6.6226 4.8451 H 0 0 0 0 0 0 -2.2766 -4.6674 4.7925 H 0 0 0 0 0 0 -7.3418 -6.4819 7.5245 H 0 0 0 0 0 0 -8.0818 -6.0059 5.9766 H 0 0 0 0 0 0 -7.8859 -7.7062 6.3840 H 0 0 0 0 0 0 -0.7231 1.8853 -2.2364 N 0 3 0 0 0 0 -1.6785 1.5621 -2.1563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 54 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 54 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 54 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03813954 > 60.9477 > 8.48192e-05 > 1 > ZINC03813954-1722 $$$$ ZINC03813956 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -2.3431 2.0422 0.3600 C 0 0 0 0 0 0 -1.1837 1.0371 0.1666 C 0 0 0 0 0 0 -1.7450 -0.3098 -0.3514 C 0 0 0 0 0 0 -0.1793 1.6042 -0.8802 C 0 0 0 0 0 0 -0.8366 3.2580 -2.6127 C 0 0 0 0 0 0 -0.2212 0.9693 -3.2801 C 0 0 0 0 0 0 -0.5137 0.7955 1.5347 C 0 0 0 0 0 0 0.8484 1.0974 1.7951 C 0 0 0 0 0 0 1.4151 0.8357 3.0573 C 0 0 0 0 0 0 0.6400 0.2598 4.0789 C 0 0 0 0 0 0 -0.7108 -0.0568 3.8472 C 0 0 0 0 0 0 -1.2798 0.2364 2.5866 C 0 0 0 0 0 0 -1.4415 -0.6155 4.8702 O 0 0 0 0 0 0 -2.1489 -1.7685 4.6972 C 0 0 0 0 0 0 -2.1862 -2.3870 3.6300 O 0 0 0 0 0 0 -2.8163 -2.1222 5.8839 N 0 0 0 0 0 0 -2.7218 -1.2716 7.0808 C 0 0 0 0 0 0 -3.7054 -3.2405 5.9193 C 0 0 0 0 0 0 -4.9780 -3.1074 6.5232 C 0 0 0 0 0 0 -5.8605 -4.2034 6.5851 C 0 0 0 0 0 0 -5.4790 -5.4475 6.0493 C 0 0 0 0 0 0 -4.2128 -5.5946 5.4531 C 0 0 0 0 0 0 -3.3298 -4.4992 5.3906 C 0 0 0 0 0 0 -2.8921 2.2424 -0.5594 H 0 0 0 0 0 0 -3.0812 1.6779 1.0758 H 0 0 0 0 0 0 -1.9788 2.9961 0.7453 H 0 0 0 0 0 0 -0.9505 -1.0488 -0.4695 H 0 0 0 0 0 0 -2.4714 -0.7451 0.3363 H 0 0 0 0 0 0 -2.2608 -0.2209 -1.3065 H 0 0 0 0 0 0 0.6661 0.9197 -0.9802 H 0 0 0 0 0 0 0.2422 2.5422 -0.5122 H 0 0 0 0 0 0 0.1693 3.6572 -2.7557 H 0 0 0 0 0 0 -1.3867 3.3903 -3.5459 H 0 0 0 0 0 0 -1.3345 3.8630 -1.8529 H 0 0 0 0 0 0 -0.2747 -0.0855 -3.0048 H 0 0 0 0 0 0 -0.7665 1.0885 -4.2179 H 0 0 0 0 0 0 0.8257 1.2165 -3.4658 H 0 0 0 0 0 0 1.5029 1.5298 1.0554 H 0 0 0 0 0 0 2.4534 1.0703 3.2459 H 0 0 0 0 0 0 1.0840 0.0553 5.0430 H 0 0 0 0 0 0 -2.3223 -0.0003 2.4337 H 0 0 0 0 0 0 -3.2532 -0.3313 6.9292 H 0 0 0 0 0 0 -3.1433 -1.7598 7.9603 H 0 0 0 0 0 0 -1.6834 -1.0468 7.3295 H 0 0 0 0 0 0 -5.2922 -2.1604 6.9369 H 0 0 0 0 0 0 -6.8311 -4.0896 7.0460 H 0 0 0 0 0 0 -6.1554 -6.2891 6.0989 H 0 0 0 0 0 0 -3.9156 -6.5503 5.0461 H 0 0 0 0 0 0 -2.3587 -4.6377 4.9377 H 0 0 0 0 0 0 -0.7982 1.8286 -2.2169 N 0 3 0 0 0 0 -1.7609 1.5368 -2.1091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 50 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 50 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 50 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03813956 > 62.6455 > 7.972e-05 > 1 > ZINC03813956-1723 $$$$ ZINC03816710 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.4724 9.4230 -3.5226 C 0 0 0 0 0 0 -1.4452 7.9102 -3.2720 C 0 0 0 0 0 0 -0.7777 7.5517 -1.9300 C 0 0 0 0 0 0 0.0370 5.2706 -2.4762 C 0 0 0 0 0 0 -0.6546 5.8290 -0.1657 C 0 0 0 0 0 0 -1.1399 4.4393 0.1923 C 0 0 0 0 0 0 -2.5298 4.2027 0.3014 C 0 0 0 0 0 0 -3.0130 2.9161 0.6048 C 0 0 0 0 0 0 -2.1084 1.8583 0.7980 C 0 0 0 0 0 0 -0.7290 2.0989 0.6997 C 0 0 0 0 0 0 -0.2043 3.3909 0.4000 C 0 0 0 0 0 0 1.2331 3.2878 0.3732 C 0 0 0 0 0 0 1.5454 1.9790 0.6468 C 0 0 0 0 0 0 0.3687 1.2819 0.8330 N 0 0 0 0 0 0 0.3971 0.2851 1.0476 H 0 0 0 0 0 0 2.8373 1.2992 0.7554 C 0 0 0 0 0 0 4.0408 2.0267 0.6084 C 0 0 0 0 0 0 5.2855 1.3669 0.7164 C 0 0 0 0 0 0 5.4339 0.0462 0.9547 N 0 0 0 0 0 0 4.2609 -0.6234 1.0938 C 0 0 0 0 0 0 2.9431 -0.0948 1.0117 C 0 0 0 0 0 0 1.9944 -1.0974 1.2077 N 0 0 0 0 0 0 2.7525 -2.1786 1.4015 C 0 0 0 0 0 0 4.0786 -1.9663 1.3449 N 0 0 0 0 0 0 4.8019 -2.6554 1.4680 H 0 0 0 0 0 0 2.2005 -3.5383 1.6640 C 0 0 0 0 0 0 -0.4661 9.8435 -3.5522 H 0 0 0 0 0 0 -1.9473 9.6506 -4.4783 H 0 0 0 0 0 0 -2.0323 9.9504 -2.7489 H 0 0 0 0 0 0 -0.9241 7.4407 -4.1066 H 0 0 0 0 0 0 -2.4698 7.5350 -3.2953 H 0 0 0 0 0 0 -1.2885 8.1168 -1.1478 H 0 0 0 0 0 0 0.2616 7.8865 -1.9167 H 0 0 0 0 0 0 -0.1042 4.2054 -2.2887 H 0 0 0 0 0 0 -0.1701 5.4213 -3.5352 H 0 0 0 0 0 0 1.0888 5.5032 -2.3027 H 0 0 0 0 0 0 -1.2259 6.5357 0.4391 H 0 0 0 0 0 0 0.3912 5.9640 0.1160 H 0 0 0 0 0 0 -3.2488 5.0007 0.1723 H 0 0 0 0 0 0 -4.0767 2.7364 0.6960 H 0 0 0 0 0 0 -2.4710 0.8670 1.0322 H 0 0 0 0 0 0 1.9358 4.0836 0.1841 H 0 0 0 0 0 0 4.0281 3.0887 0.4222 H 0 0 0 0 0 0 6.2051 1.9255 0.6073 H 0 0 0 0 0 0 2.5373 -3.9021 2.6350 H 0 0 0 0 0 0 1.1102 -3.5115 1.6661 H 0 0 0 0 0 0 2.5261 -4.2348 0.8912 H 0 0 0 0 0 0 -0.8481 6.0994 -1.6144 N 0 3 1 0 0 0 -1.7966 5.8024 -1.8016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 48 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 48 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03816710 > 48_R_5_3_4_49 > -4.66779 > 0.000133272 > 1 > 48_R_5_3_4_49 > 48_R_5_3_4_49 > ZINC03816710-1724 $$$$ ZINC03816814 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.3209 6.3861 -0.2797 C 0 0 0 0 0 0 -0.2258 5.6735 0.2764 O 0 0 0 0 0 0 -0.2178 4.3009 0.1652 C 0 0 0 0 0 0 0.8596 3.6189 0.7600 C 0 0 0 0 0 0 0.9493 2.2154 0.6960 C 0 0 0 0 0 0 -0.0377 1.4541 0.0323 C 0 0 0 0 0 0 -1.1186 2.1415 -0.5637 C 0 0 0 0 0 0 -1.2124 3.5460 -0.5014 C 0 0 0 0 0 0 0.0582 -0.0173 -0.0334 C 0 0 0 0 0 0 1.3050 -0.6555 -0.2340 C 0 0 0 0 0 0 1.4058 -2.0604 -0.2895 C 0 0 0 0 0 0 0.2518 -2.8535 -0.1481 C 0 0 0 0 0 0 -0.9934 -2.2287 0.0517 C 0 0 0 0 0 0 -1.0932 -0.8250 0.1064 C 0 0 0 0 0 0 -2.4735 -3.2249 0.1868 S 0 0 0 0 0 0 -2.0878 -4.5686 0.6473 O 0 0 0 0 0 0 -3.4926 -2.4500 0.9109 O 0 0 0 0 0 0 -3.0243 -3.3808 -1.5094 C 0 0 0 0 0 0 -3.8271 -2.3783 -2.0802 C 0 0 0 0 0 0 -4.2669 -2.5151 -3.4104 C 0 0 0 0 0 0 -3.9124 -3.6516 -4.1742 C 0 0 0 0 0 0 -3.0945 -4.6559 -3.5978 C 0 0 0 0 0 0 -2.6488 -4.5076 -2.2649 C 0 0 0 0 0 0 -2.6915 -5.9066 -4.3609 C 0 0 0 0 0 0 -3.8909 -6.7732 -4.7811 C 0 0 0 0 0 0 -5.3484 -4.9870 -5.8101 C 0 0 0 0 0 0 -4.4402 -3.7637 -5.5948 C 0 0 0 0 0 0 -1.1878 7.4518 -0.0935 H 0 0 0 0 0 0 -1.3807 6.2454 -1.3596 H 0 0 0 0 0 0 -2.2649 6.0872 0.1779 H 0 0 0 0 0 0 1.6239 4.1819 1.2759 H 0 0 0 0 0 0 1.7836 1.7251 1.1756 H 0 0 0 0 0 0 -1.8881 1.5923 -1.0845 H 0 0 0 0 0 0 -2.0574 4.0219 -0.9741 H 0 0 0 0 0 0 2.2010 -0.0616 -0.3491 H 0 0 0 0 0 0 2.3701 -2.5264 -0.4355 H 0 0 0 0 0 0 0.3165 -3.9317 -0.1799 H 0 0 0 0 0 0 -2.0602 -0.3744 0.2777 H 0 0 0 0 0 0 -4.1111 -1.5188 -1.4882 H 0 0 0 0 0 0 -4.8892 -1.7359 -3.8293 H 0 0 0 0 0 0 -2.0307 -5.2594 -1.7931 H 0 0 0 0 0 0 -2.0785 -5.6280 -5.2195 H 0 0 0 0 0 0 -2.0389 -6.5070 -3.7236 H 0 0 0 0 0 0 -4.5815 -6.9108 -3.9465 H 0 0 0 0 0 0 -3.5228 -7.7677 -5.0387 H 0 0 0 0 0 0 -6.0835 -5.0704 -5.0069 H 0 0 0 0 0 0 -5.9173 -4.8349 -6.7288 H 0 0 0 0 0 0 -5.0137 -2.8634 -5.8242 H 0 0 0 0 0 0 -3.6036 -3.7582 -6.2952 H 0 0 0 0 0 0 -4.5985 -6.2538 -5.9738 N 0 3 0 0 0 0 -5.2662 -6.9603 -6.2530 H 0 0 0 0 0 0 -3.9323 -6.1436 -6.7254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 50 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03816814 > 54.6435 > 9.33495e-05 > 1 > ZINC03816814-1725 $$$$ ZINC03816897 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.1643 9.5293 6.4717 C 0 0 0 0 0 0 6.7594 9.7073 5.0244 C 0 0 0 0 0 0 6.4267 8.6028 4.2217 C 0 0 0 0 0 0 6.0685 8.8317 2.8815 C 0 0 0 0 0 0 6.0487 10.1543 2.3868 C 0 0 0 0 0 0 6.4125 11.2023 3.2787 C 0 0 0 0 0 0 6.7506 10.9704 4.5628 N 0 0 0 0 0 0 6.4124 12.5209 2.7943 C 0 0 0 0 0 0 6.0714 12.8086 1.4624 C 0 0 0 0 0 0 5.7082 11.7680 0.5891 C 0 0 0 0 0 0 5.6835 10.4250 1.0434 C 0 0 0 0 0 0 5.3148 9.3585 0.2445 O 0 0 0 0 0 0 4.8856 9.6192 -1.0852 C 0 0 0 0 0 0 4.4103 8.2710 -1.6457 C 0 0 0 0 0 0 2.0992 8.1699 -0.7194 C 0 0 0 0 0 0 1.2176 7.5388 0.3715 C 0 0 0 0 0 0 1.2087 6.0240 0.2720 C 0 0 0 0 0 0 0.0558 5.3238 0.2175 C 0 0 0 0 0 0 -0.1147 3.8625 0.2013 C 0 0 0 0 0 0 0.6015 3.0157 1.0751 C 0 0 0 0 0 0 0.4115 1.6218 1.0297 C 0 0 0 0 0 0 -0.4972 1.0635 0.1104 C 0 0 0 0 0 0 -1.2291 1.8937 -0.7692 C 0 0 0 0 0 0 -1.0295 3.2931 -0.7091 C 0 0 0 0 0 0 -2.1822 1.3130 -1.7369 N 0 3 0 0 0 0 -2.3351 0.0966 -1.7399 O 0 0 0 0 0 0 -2.7667 2.0779 -2.4978 O 0 5 0 0 0 0 2.6064 5.4250 0.2013 C 0 0 0 0 0 0 3.4596 6.1172 -0.8767 C 0 0 0 0 0 0 8.2449 9.4075 6.5463 H 0 0 0 0 0 0 6.8776 10.3982 7.0654 H 0 0 0 0 0 0 6.6864 8.6519 6.9071 H 0 0 0 0 0 0 6.4595 7.6011 4.6287 H 0 0 0 0 0 0 5.8248 7.9953 2.2471 H 0 0 0 0 0 0 6.6919 13.3166 3.4699 H 0 0 0 0 0 0 6.0914 13.8324 1.1144 H 0 0 0 0 0 0 5.4622 12.0488 -0.4244 H 0 0 0 0 0 0 5.7057 10.0155 -1.6867 H 0 0 0 0 0 0 4.0736 10.3475 -1.0997 H 0 0 0 0 0 0 5.2952 7.6477 -1.7867 H 0 0 0 0 0 0 3.9598 8.3926 -2.6323 H 0 0 0 0 0 0 1.6433 8.0099 -1.6987 H 0 0 0 0 0 0 2.1308 9.2483 -0.5619 H 0 0 0 0 0 0 0.2016 7.9328 0.3054 H 0 0 0 0 0 0 1.5872 7.8161 1.3603 H 0 0 0 0 0 0 -0.8752 5.8733 0.2648 H 0 0 0 0 0 0 1.2877 3.4287 1.8004 H 0 0 0 0 0 0 0.9565 0.9772 1.7052 H 0 0 0 0 0 0 -0.6374 -0.0085 0.0844 H 0 0 0 0 0 0 -1.5872 3.9347 -1.3767 H 0 0 0 0 0 0 3.0766 5.5259 1.1807 H 0 0 0 0 0 0 2.5738 4.3583 -0.0183 H 0 0 0 0 0 0 3.0750 5.8671 -1.8677 H 0 0 0 0 0 0 4.4765 5.7237 -0.8284 H 0 0 0 0 0 0 3.4724 7.5952 -0.7088 N 0 3 1 0 0 0 3.8580 7.7764 0.2113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 55 56 1 0 0 0 M CHG 3 25 1 27 -1 55 1 M END > ZINC03816897 > 38.753 > 8.22529e-05 > 1 > 55_S_14_29_15_56 > 55_S_14_29_15_56 > ZINC03816897-1726 $$$$ ZINC03817182 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 6.8419 1.1096 1.9229 C 0 0 0 0 0 0 5.8732 0.9726 0.7393 C 0 0 0 0 0 0 6.3810 1.0181 -0.5759 C 0 0 0 0 0 0 5.4670 0.8698 -1.6495 C 0 0 0 0 0 0 5.7092 0.8863 -2.9645 N 0 0 0 0 0 0 4.5035 0.6226 -3.5832 C 0 0 0 0 0 0 4.2106 0.4934 -4.9574 C 0 0 0 0 0 0 2.9072 0.1764 -5.3865 C 0 0 0 0 0 0 1.8836 -0.0250 -4.4408 C 0 0 0 0 0 0 2.1576 0.1112 -3.0663 C 0 0 0 0 0 0 3.4594 0.4563 -2.6414 C 0 0 0 0 0 0 4.0713 0.6754 -1.4271 N 0 0 0 0 0 0 3.5460 0.7077 -0.1305 C 0 0 0 0 0 0 4.4776 0.8375 0.9445 C 0 0 0 0 0 0 3.9450 0.8726 2.3220 C 0 0 0 0 0 0 3.5418 2.0948 2.9061 C 0 0 0 0 0 0 3.0296 2.1290 4.2174 C 0 0 0 0 0 0 2.9191 0.9394 4.9609 C 0 0 0 0 0 0 3.3284 -0.2819 4.3943 C 0 0 0 0 0 0 3.8419 -0.3134 3.0837 C 0 0 0 0 0 0 2.2022 0.7251 0.0349 N 0 0 0 0 0 0 1.3910 -0.3611 0.5553 C 0 0 0 0 0 0 -0.0500 0.0053 0.1900 C 0 0 0 0 0 0 -0.0407 1.5422 0.1614 C 0 0 1 0 0 0 -0.1477 1.8997 1.1884 H 0 0 0 0 0 0 1.3826 1.8695 -0.3178 C 0 0 0 0 0 0 -2.4736 1.7106 -0.3189 C 0 0 0 0 0 0 -1.0200 3.6350 -0.7507 C 0 0 0 0 0 0 7.8080 1.2100 -0.8440 C 0 0 0 0 0 0 8.9390 1.3638 -1.0391 N 0 0 0 0 0 0 7.6455 0.3755 1.8452 H 0 0 0 0 0 0 7.2965 2.1014 1.9252 H 0 0 0 0 0 0 6.3895 0.9625 2.9020 H 0 0 0 0 0 0 5.0034 0.6241 -5.6790 H 0 0 0 0 0 0 2.7043 0.0667 -6.4419 H 0 0 0 0 0 0 0.8952 -0.3009 -4.7775 H 0 0 0 0 0 0 1.3725 -0.0842 -2.3592 H 0 0 0 0 0 0 3.6399 3.0188 2.3539 H 0 0 0 0 0 0 2.7365 3.0697 4.6625 H 0 0 0 0 0 0 2.5383 0.9652 5.9729 H 0 0 0 0 0 0 3.2611 -1.1935 4.9722 H 0 0 0 0 0 0 4.1663 -1.2574 2.6672 H 0 0 0 0 0 0 1.5086 -0.4228 1.6380 H 0 0 0 0 0 0 1.6894 -1.3211 0.1283 H 0 0 0 0 0 0 -0.7659 -0.4105 0.9010 H 0 0 0 0 0 0 -0.2846 -0.4036 -0.7939 H 0 0 0 0 0 0 1.4309 2.0245 -1.3961 H 0 0 0 0 0 0 1.7690 2.7744 0.1550 H 0 0 0 0 0 0 -2.7144 1.9847 0.7099 H 0 0 0 0 0 0 -3.2210 2.1675 -0.9701 H 0 0 0 0 0 0 -2.5910 0.6307 -0.4172 H 0 0 0 0 0 0 -0.0636 3.9717 -1.1531 H 0 0 0 0 0 0 -1.7947 4.0426 -1.4028 H 0 0 0 0 0 0 -1.1469 4.0814 0.2372 H 0 0 0 0 0 0 -1.1043 2.1528 -0.6879 N 0 3 0 0 0 0 -0.9392 1.8207 -1.6302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 55 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 55 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 3 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03817182 > 24_S_55_26_23_25 > 104.912 > 7.04805e-05 > 1 > 24_S_55_26_23_25 > 24_S_55_26_23_25 > ZINC03817182-1727 $$$$ ZINC03817182 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -0.3299 1.4954 0.0732 C 0 0 0 0 0 0 -0.8413 1.9303 1.4530 C 0 0 0 0 0 0 0.0739 2.3634 2.4461 C 0 0 0 0 0 0 -0.4283 2.7711 3.7137 C 0 0 0 0 0 0 -0.5479 3.5151 5.8328 C 0 0 0 0 0 0 -0.3076 3.9965 7.1169 C 0 0 0 0 0 0 -1.4394 4.1706 7.9394 C 0 0 0 0 0 0 -2.7347 3.8659 7.4731 C 0 0 0 0 0 0 -2.9525 3.3781 6.1660 C 0 0 0 0 0 0 -1.8289 3.2133 5.3512 C 0 0 0 0 0 0 -1.7175 2.7650 4.0403 N 0 0 0 0 0 0 -2.6418 2.3322 3.0634 C 0 0 0 0 0 0 -2.2305 1.9065 1.7611 C 0 0 0 0 0 0 -3.2004 1.4573 0.7399 C 0 0 0 0 0 0 -3.8681 2.3916 -0.0832 C 0 0 0 0 0 0 -4.7870 1.9620 -1.0603 C 0 0 0 0 0 0 -5.0406 0.5887 -1.2328 C 0 0 0 0 0 0 -4.3662 -0.3535 -0.4346 C 0 0 0 0 0 0 -3.4478 0.0798 0.5412 C 0 0 0 0 0 0 -3.9524 2.3642 3.4139 N 0 0 0 0 0 0 -4.7788 3.5316 3.1113 C 0 0 0 0 0 0 -6.2331 3.0500 3.0980 C 0 0 0 0 0 0 -6.1054 1.5772 2.7020 C 0 0 1 0 0 0 -5.9233 1.5243 1.6276 H 0 0 0 0 0 0 -4.8181 1.1880 3.4517 C 0 0 0 0 0 0 -8.5473 1.2408 2.4119 C 0 0 0 0 0 0 -7.0813 -0.6995 2.6738 C 0 0 0 0 0 0 1.5125 2.3962 2.2041 C 0 0 0 0 0 0 2.6517 2.4275 2.0283 N 0 0 0 0 0 0 0.1500 0.5177 0.1371 H 0 0 0 0 0 0 0.4022 2.2028 -0.3195 H 0 0 0 0 0 0 -1.1088 1.4265 -0.6854 H 0 0 0 0 0 0 0.6844 4.2290 7.4806 H 0 0 0 0 0 0 -1.3117 4.5433 8.9483 H 0 0 0 0 0 0 -3.5785 4.0109 8.1357 H 0 0 0 0 0 0 -3.9536 3.1491 5.8372 H 0 0 0 0 0 0 -3.6646 3.4483 0.0187 H 0 0 0 0 0 0 -5.2796 2.6847 -1.6971 H 0 0 0 0 0 0 -5.7261 0.2576 -2.0019 H 0 0 0 0 0 0 -4.5326 -1.4105 -0.5939 H 0 0 0 0 0 0 -2.9167 -0.6557 1.1293 H 0 0 0 0 0 0 -4.6300 4.3286 3.8418 H 0 0 0 0 0 0 -4.5053 3.9398 2.1373 H 0 0 0 0 0 0 -6.6579 3.1499 4.0983 H 0 0 0 0 0 0 -6.8458 3.6353 2.4102 H 0 0 0 0 0 0 -4.3369 0.3074 3.0264 H 0 0 0 0 0 0 -5.0281 0.9615 4.4984 H 0 0 0 0 0 0 -8.4727 1.2823 1.3235 H 0 0 0 0 0 0 -9.3941 0.5996 2.6635 H 0 0 0 0 0 0 -8.7938 2.2404 2.7719 H 0 0 0 0 0 0 -6.2384 -1.1281 3.2169 H 0 0 0 0 0 0 -7.9581 -1.2975 2.9292 H 0 0 0 0 0 0 -6.8927 -0.8242 1.6055 H 0 0 0 0 0 0 -7.2911 0.7300 3.0197 N 0 3 0 0 0 0 -7.4255 0.7683 4.0214 H 0 0 0 0 0 0 0.2986 3.2153 4.7570 N 0 3 0 0 0 0 1.3087 3.3146 4.7517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 56 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 56 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 54 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 54 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 3 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC03817182 > 23_S_54_25_22_24 > 152.84 > 9.81196e-05 > 1 > 23_S_54_25_22_24 > 23_S_54_25_22_24 > ZINC03817182-1728 $$$$ ZINC03817182 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 6.3584 1.3299 1.9521 C 0 0 0 0 0 0 5.5973 1.0713 0.6451 C 0 0 0 0 0 0 6.3103 0.8470 -0.5602 C 0 0 0 0 0 0 5.5797 0.5994 -1.7560 C 0 0 0 0 0 0 5.0654 0.1690 -3.9028 C 0 0 0 0 0 0 5.0611 -0.1025 -5.2683 C 0 0 0 0 0 0 3.7947 -0.2243 -5.8758 C 0 0 0 0 0 0 2.6087 -0.0732 -5.1282 C 0 0 0 0 0 0 2.6394 0.2026 -3.7437 C 0 0 0 0 0 0 3.8966 0.3158 -3.1437 C 0 0 0 0 0 0 4.2518 0.5727 -1.8247 N 0 0 0 0 0 0 3.5266 0.7985 -0.6334 C 0 0 0 0 0 0 4.1746 1.0531 0.6163 C 0 0 0 0 0 0 3.4130 1.2857 1.8618 C 0 0 0 0 0 0 3.1654 2.6008 2.3171 C 0 0 0 0 0 0 2.4458 2.8278 3.5062 C 0 0 0 0 0 0 1.9745 1.7381 4.2615 C 0 0 0 0 0 0 2.2332 0.4237 3.8310 C 0 0 0 0 0 0 2.9530 0.2007 2.6411 C 0 0 0 0 0 0 2.1743 0.7363 -0.7270 N 0 0 0 0 0 0 1.4629 -0.5123 -0.4581 C 0 0 0 0 0 0 0.0254 -0.1299 -0.0915 C 0 0 0 0 0 0 0.1813 1.2738 0.4981 C 0 0 1 0 0 0 0.5716 1.1795 1.5125 H 0 0 0 0 0 0 1.2804 1.8487 -0.4139 C 0 0 0 0 0 0 -2.1638 1.4104 1.2994 C 0 0 0 0 0 0 -0.8431 3.4560 1.0684 C 0 0 0 0 0 0 7.7687 0.8691 -0.6063 C 0 0 0 0 0 0 8.9204 0.8838 -0.6590 N 0 0 0 0 0 0 7.1766 0.6198 2.0819 H 0 0 0 0 0 0 6.7839 2.3345 1.9513 H 0 0 0 0 0 0 5.7441 1.2376 2.8471 H 0 0 0 0 0 0 5.9680 -0.2164 -5.8471 H 0 0 0 0 0 0 3.7313 -0.4359 -6.9361 H 0 0 0 0 0 0 1.6552 -0.1718 -5.6314 H 0 0 0 0 0 0 1.7168 0.3176 -3.1977 H 0 0 0 0 0 0 3.5448 3.4466 1.7605 H 0 0 0 0 0 0 2.2801 3.8373 3.8577 H 0 0 0 0 0 0 1.4452 1.9091 5.1897 H 0 0 0 0 0 0 1.9008 -0.4142 4.4294 H 0 0 0 0 0 0 3.1664 -0.8148 2.3382 H 0 0 0 0 0 0 1.9377 -1.0412 0.3694 H 0 0 0 0 0 0 1.4894 -1.1824 -1.3191 H 0 0 0 0 0 0 -0.4190 -0.8471 0.6008 H 0 0 0 0 0 0 -0.5863 -0.1081 -0.9950 H 0 0 0 0 0 0 0.8593 2.2130 -1.3525 H 0 0 0 0 0 0 1.8078 2.6857 0.0438 H 0 0 0 0 0 0 -1.8729 1.2141 2.3333 H 0 0 0 0 0 0 -3.0641 2.0273 1.3181 H 0 0 0 0 0 0 -2.4443 0.4610 0.8415 H 0 0 0 0 0 0 -0.1393 4.0117 0.4477 H 0 0 0 0 0 0 -1.7722 4.0289 1.0823 H 0 0 0 0 0 0 -0.4500 3.4339 2.0869 H 0 0 0 0 0 0 -1.0708 2.0826 0.5498 N 0 3 0 0 0 0 -1.4004 2.1835 -0.4011 H 0 0 0 0 0 0 6.0987 0.3597 -2.9756 N 0 3 0 0 0 0 7.0924 0.3243 -3.1795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 56 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 56 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 54 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 54 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 3 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC03817182 > 23_S_54_25_22_24 > 152.84 > 0.000120566 > 1 > 23_S_54_25_22_24 > 23_S_54_25_22_24 > ZINC03817182-1729 $$$$ ZINC03817192 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.3708 6.5380 0.8375 C 0 0 0 0 0 0 -0.3783 5.2458 0.9451 C 0 0 0 0 0 0 -1.6769 5.0763 1.3576 C 0 0 0 0 0 0 -2.0529 3.7602 1.3386 O 0 0 0 0 0 0 -0.9617 3.0310 0.8971 C 0 0 0 0 0 0 0.1051 3.9288 0.6408 C 0 0 0 0 0 0 1.3196 3.3801 0.1774 C 0 0 0 0 0 0 1.4780 1.9881 -0.0274 C 0 0 0 0 0 0 2.7316 1.3784 -0.5105 C 0 0 0 0 0 0 3.8907 2.1357 -0.8133 C 0 0 0 0 0 0 5.0661 1.5123 -1.2719 C 0 0 0 0 0 0 5.1041 0.1181 -1.4363 C 0 0 0 0 0 0 3.9631 -0.6481 -1.1406 C 0 0 0 0 0 0 2.7789 -0.0279 -0.6795 C 0 0 0 0 0 0 1.5897 -0.8823 -0.3774 C 0 0 0 0 0 0 1.5920 -2.1055 -0.5108 O 0 0 0 0 0 0 0.4771 -0.2390 0.0619 O 0 0 0 0 0 0 0.3875 1.1247 0.2405 C 0 0 0 0 0 0 -0.8461 1.6317 0.7060 C 0 0 0 0 0 0 -1.8434 0.7010 0.9353 O 0 0 0 0 0 0 -3.1041 1.1247 1.4170 C 0 0 0 0 0 0 -3.9615 -0.1358 1.5744 C 0 0 0 0 0 0 -5.3771 0.1697 2.0939 C 0 0 0 0 0 0 -5.8581 -1.9984 3.2115 C 0 0 0 0 0 0 -7.6847 -0.6860 2.2276 C 0 0 0 0 0 0 0.7027 6.7162 -0.1857 H 0 0 0 0 0 0 -0.2446 7.3874 1.1357 H 0 0 0 0 0 0 1.2556 6.5340 1.4748 H 0 0 0 0 0 0 -2.4354 5.7740 1.6856 H 0 0 0 0 0 0 2.1282 4.0661 -0.0162 H 0 0 0 0 0 0 3.9086 3.2081 -0.7025 H 0 0 0 0 0 0 5.9409 2.1054 -1.4980 H 0 0 0 0 0 0 6.0056 -0.3635 -1.7884 H 0 0 0 0 0 0 4.0017 -1.7212 -1.2703 H 0 0 0 0 0 0 -2.9969 1.6266 2.3801 H 0 0 0 0 0 0 -3.5720 1.8105 0.7088 H 0 0 0 0 0 0 -4.0161 -0.6397 0.6081 H 0 0 0 0 0 0 -3.4379 -0.8138 2.2489 H 0 0 0 0 0 0 -5.3285 0.6420 3.0774 H 0 0 0 0 0 0 -5.8285 0.9052 1.4248 H 0 0 0 0 0 0 -5.9149 -1.5398 4.2004 H 0 0 0 0 0 0 -6.5162 -2.8690 3.2091 H 0 0 0 0 0 0 -4.8433 -2.3716 3.0705 H 0 0 0 0 0 0 -7.9843 -0.0572 1.3874 H 0 0 0 0 0 0 -8.3095 -1.5805 2.1996 H 0 0 0 0 0 0 -7.9099 -0.1468 3.1497 H 0 0 0 0 0 0 -6.2457 -1.0379 2.1471 N 0 3 0 0 0 0 -6.1266 -1.5185 1.2640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 19 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 18 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 47 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 47 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03817192 > 51.6281 > 0.000127022 > 1 > ZINC03817192-1730 $$$$ ZINC03817244 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.6601 2.8596 5.2965 C 0 0 0 0 0 0 5.7641 1.8197 5.7630 N 0 0 0 0 0 0 5.9032 1.0757 6.9280 C 0 0 0 0 0 0 4.8360 0.2122 6.9727 C 0 0 0 0 0 0 4.0396 0.4125 5.8496 N 0 0 0 0 0 0 4.6397 1.3818 5.1689 C 0 0 0 0 0 0 4.0479 2.0344 3.6373 S 0 0 0 0 0 0 2.3916 1.2866 3.6315 C 0 0 0 0 0 0 1.5895 1.6826 2.3786 C 0 0 2 0 0 0 1.6057 2.7724 2.3129 H 0 0 0 0 0 0 0.1281 1.2323 2.4946 C 0 0 0 0 0 0 -0.6734 1.6257 1.2417 C 0 0 2 0 0 0 -0.7104 2.7158 1.1887 H 0 0 0 0 0 0 -2.1277 1.1335 1.3628 C 0 0 0 0 0 0 -2.9238 1.1620 0.0658 C 0 0 0 0 0 0 -2.2948 1.3883 -1.1826 C 0 0 0 0 0 0 -3.0688 1.4073 -2.3626 C 0 0 0 0 0 0 -4.4580 1.1929 -2.3049 C 0 0 0 0 0 0 -5.0834 0.9573 -1.0676 C 0 0 0 0 0 0 -4.3191 0.9403 0.1145 C 0 0 0 0 0 0 -4.9281 0.7035 1.3116 O 0 0 0 0 0 0 -0.7997 1.6264 -1.2821 C 0 0 0 0 0 0 -0.0049 1.1151 -0.0579 C 0 0 1 0 0 0 -0.0586 0.0238 -0.0540 H 0 0 0 0 0 0 2.1969 1.0895 1.0933 C 0 0 0 0 0 0 2.1381 1.0631 -1.3534 C 0 0 0 0 0 0 6.1160 3.8001 5.2050 H 0 0 0 0 0 0 7.4827 2.9943 5.9992 H 0 0 0 0 0 0 7.0675 2.5852 4.3232 H 0 0 0 0 0 0 6.7252 1.2130 7.6163 H 0 0 0 0 0 0 4.5828 -0.5294 7.7175 H 0 0 0 0 0 0 1.8737 1.6178 4.5337 H 0 0 0 0 0 0 2.4815 0.2012 3.7028 H 0 0 0 0 0 0 0.0840 0.1517 2.6454 H 0 0 0 0 0 0 -0.3304 1.6797 3.3790 H 0 0 0 0 0 0 -2.1506 0.1018 1.7176 H 0 0 0 0 0 0 -2.6521 1.7233 2.1169 H 0 0 0 0 0 0 -2.6073 1.5877 -3.3234 H 0 0 0 0 0 0 -5.0473 1.2078 -3.2109 H 0 0 0 0 0 0 -6.1506 0.7907 -1.0392 H 0 0 0 0 0 0 -5.8636 0.5787 1.2464 H 0 0 0 0 0 0 -0.6506 2.6988 -1.4176 H 0 0 0 0 0 0 -0.4593 1.1376 -2.1954 H 0 0 0 0 0 0 2.2243 -0.0005 1.1571 H 0 0 0 0 0 0 3.2329 1.4185 0.9961 H 0 0 0 0 0 0 1.7374 1.5470 -2.2443 H 0 0 0 0 0 0 3.1985 1.3192 -1.3194 H 0 0 0 0 0 0 2.0614 -0.0177 -1.4855 H 0 0 0 0 0 0 1.4401 1.5060 -0.1177 N 0 3 1 0 0 0 1.4620 2.5168 -0.1192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 49 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03817244 > 9_R_8_25_11_10 > 12_R_23_14_11_13 > 23_R_49_12_22_24 > 49_R_23_25_26_50 > 29.1405 > 8.50609e-05 > 1 > 9_R_8_25_11_10 > 12_R_23_14_11_13 > 23_R_49_12_22_24 > 49_R_23_25_26_50 > 9_R_8_25_11_10 > 12_R_23_14_11_13 > 23_R_49_12_22_24 > 49_R_23_25_26_50 > ZINC03817244-1731 $$$$ ZINC03817244 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.0056 1.1304 -0.0212 C 0 0 0 0 0 0 -0.5082 1.6895 1.2377 N 0 0 0 0 0 0 0.2372 2.1070 2.3129 C 0 0 0 0 0 0 -0.6513 2.5572 3.2584 C 0 0 0 0 0 0 -1.8139 1.8686 1.4972 C 0 0 0 0 0 0 -3.1581 1.4794 0.3998 S 0 0 0 0 0 0 -4.7368 1.8813 1.2093 C 0 0 0 0 0 0 -5.9321 1.8342 0.2261 C 0 0 2 0 0 0 -5.6793 2.4727 -0.6233 H 0 0 0 0 0 0 -7.1948 2.4062 0.8838 C 0 0 0 0 0 0 -8.3873 2.3945 -0.0885 C 0 0 2 0 0 0 -8.1615 3.0673 -0.9187 H 0 0 0 0 0 0 -9.6430 2.9521 0.6075 C 0 0 0 0 0 0 -10.9510 2.6852 -0.1211 C 0 0 0 0 0 0 -11.0187 1.7895 -1.2157 C 0 0 0 0 0 0 -12.2529 1.5711 -1.8646 C 0 0 0 0 0 0 -13.4146 2.2302 -1.4227 C 0 0 0 0 0 0 -13.3519 3.1116 -0.3288 C 0 0 0 0 0 0 -12.1241 3.3377 0.3217 C 0 0 0 0 0 0 -12.0670 4.1865 1.3878 O 0 0 0 0 0 0 -9.7860 1.0638 -1.7203 C 0 0 0 0 0 0 -8.6415 0.9876 -0.6820 C 0 0 1 0 0 0 -8.9706 0.3361 0.1311 H 0 0 0 0 0 0 -6.2467 0.4151 -0.3004 C 0 0 0 0 0 0 -7.5702 -0.9425 -1.8589 C 0 0 0 0 0 0 -0.4035 0.1237 -0.1575 H 0 0 0 0 0 0 1.0840 1.0844 0.0014 H 0 0 0 0 0 0 -0.3194 1.7641 -0.8521 H 0 0 0 0 0 0 1.3214 2.0579 2.3298 H 0 0 0 0 0 0 -0.4798 2.9706 4.2464 H 0 0 0 0 0 0 -4.8971 1.2043 2.0502 H 0 0 0 0 0 0 -4.6518 2.8876 1.6228 H 0 0 0 0 0 0 -7.4415 1.8332 1.7801 H 0 0 0 0 0 0 -7.0139 3.4299 1.2183 H 0 0 0 0 0 0 -9.7519 2.5185 1.6029 H 0 0 0 0 0 0 -9.5332 4.0279 0.7567 H 0 0 0 0 0 0 -12.3243 0.8984 -2.7081 H 0 0 0 0 0 0 -14.3583 2.0600 -1.9221 H 0 0 0 0 0 0 -14.2540 3.6072 0.0009 H 0 0 0 0 0 0 -12.8999 4.5852 1.5980 H 0 0 0 0 0 0 -9.4555 1.5774 -2.6244 H 0 0 0 0 0 0 -10.1060 0.0649 -2.0188 H 0 0 0 0 0 0 -5.3627 0.0094 -0.7955 H 0 0 0 0 0 0 -6.4693 -0.2548 0.5330 H 0 0 0 0 0 0 -7.9831 -1.6455 -1.1330 H 0 0 0 0 0 0 -8.2317 -0.9197 -2.7254 H 0 0 0 0 0 0 -6.6217 -1.3493 -2.2134 H 0 0 0 0 0 0 -7.3873 0.4080 -1.2620 N 0 3 1 0 0 0 -7.1244 1.0189 -2.0240 H 0 0 0 0 0 0 -1.9058 2.3965 2.7235 N 0 3 0 0 0 0 -2.7675 2.6488 3.1911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 50 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 48 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03817244 > 8_R_7_24_10_9 > 11_R_22_13_10_12 > 22_R_48_11_21_23 > 48_R_22_24_25_49 > 106.95 > 9.84957e-05 > 1 > 8_R_7_24_10_9 > 11_R_22_13_10_12 > 22_R_48_11_21_23 > 48_R_22_24_25_49 > 8_R_7_24_10_9 > 11_R_22_13_10_12 > 22_R_48_11_21_23 > 48_R_22_24_25_49 > ZINC03817244-1732 $$$$ ZINC03817244 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.7934 2.6163 5.0176 C 0 0 0 0 0 0 5.8546 1.8325 5.8266 N 0 0 0 0 0 0 6.0410 1.3906 7.1135 C 0 0 0 0 0 0 4.9037 0.7055 7.4642 C 0 0 0 0 0 0 4.6485 1.4395 5.3849 C 0 0 0 0 0 0 3.9636 1.7816 3.7798 S 0 0 0 0 0 0 2.3157 1.0220 3.6499 C 0 0 0 0 0 0 1.5418 1.5034 2.3981 C 0 0 2 0 0 0 1.5406 2.5955 2.4172 H 0 0 0 0 0 0 0.0828 1.0314 2.4511 C 0 0 0 0 0 0 -0.7104 1.5252 1.2286 C 0 0 2 0 0 0 -0.7559 2.6159 1.2650 H 0 0 0 0 0 0 -2.1623 1.0164 1.2992 C 0 0 0 0 0 0 -2.9502 1.1459 0.0047 C 0 0 0 0 0 0 -2.3165 1.4799 -1.2167 C 0 0 0 0 0 0 -3.0852 1.5910 -2.3952 C 0 0 0 0 0 0 -4.4728 1.3616 -2.3628 C 0 0 0 0 0 0 -5.1025 1.0188 -1.1531 C 0 0 0 0 0 0 -4.3436 0.9095 0.0275 C 0 0 0 0 0 0 -4.9548 0.5687 1.1982 O 0 0 0 0 0 0 -0.8232 1.7363 -1.2879 C 0 0 0 0 0 0 -0.0316 1.1295 -0.1053 C 0 0 1 0 0 0 -0.0789 0.0415 -0.1946 H 0 0 0 0 0 0 2.1666 1.0343 1.0640 C 0 0 0 0 0 0 2.1171 1.1891 -1.3848 C 0 0 0 0 0 0 6.3311 3.5647 4.7399 H 0 0 0 0 0 0 7.7008 2.8151 5.5896 H 0 0 0 0 0 0 7.0533 2.0577 4.1173 H 0 0 0 0 0 0 6.9466 1.5909 7.6773 H 0 0 0 0 0 0 4.6410 0.2020 8.3884 H 0 0 0 0 0 0 1.7535 1.2921 4.5453 H 0 0 0 0 0 0 2.4151 -0.0649 3.6524 H 0 0 0 0 0 0 0.0445 -0.0588 2.5024 H 0 0 0 0 0 0 -0.3974 1.3952 3.3619 H 0 0 0 0 0 0 -2.1835 -0.0412 1.5670 H 0 0 0 0 0 0 -2.6970 1.5403 2.0937 H 0 0 0 0 0 0 -2.6223 1.8542 -3.3362 H 0 0 0 0 0 0 -5.0583 1.4472 -3.2678 H 0 0 0 0 0 0 -6.1687 0.8421 -1.1457 H 0 0 0 0 0 0 -5.8900 0.4460 1.1140 H 0 0 0 0 0 0 -0.6823 2.8174 -1.3345 H 0 0 0 0 0 0 -0.4761 1.3274 -2.2374 H 0 0 0 0 0 0 2.2126 -0.0564 1.0329 H 0 0 0 0 0 0 3.1970 1.3891 1.0034 H 0 0 0 0 0 0 1.7179 1.7377 -2.2384 H 0 0 0 0 0 0 3.1761 1.4468 -1.3285 H 0 0 0 0 0 0 2.0456 0.1216 -1.6018 H 0 0 0 0 0 0 1.4111 1.5339 -0.1215 N 0 3 1 0 0 0 1.4182 2.5436 -0.0619 H 0 0 0 0 0 0 4.0665 0.7552 6.3768 N 0 3 0 0 0 0 3.1444 0.3391 6.3409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 50 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 48 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03817244 > 8_R_7_24_10_9 > 11_R_22_13_10_12 > 22_R_48_11_21_23 > 48_R_22_24_25_49 > 106.95 > 4.72546e-05 > 1 > 8_R_7_24_10_9 > 11_R_22_13_10_12 > 22_R_48_11_21_23 > 48_R_22_24_25_49 > 8_R_7_24_10_9 > 11_R_22_13_10_12 > 22_R_48_11_21_23 > 48_R_22_24_25_49 > ZINC03817244-1733 $$$$ ZINC03817421 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.2000 -0.0168 8.9500 C 0 0 0 0 0 0 3.5641 1.1236 8.2098 C 0 0 0 0 0 0 2.9603 1.3794 6.9634 C 0 0 0 0 0 0 1.9833 0.4946 6.4502 C 0 0 0 0 0 0 1.6236 -0.6488 7.1984 C 0 0 0 0 0 0 2.2302 -0.9023 8.4440 C 0 0 0 0 0 0 1.3465 0.7394 5.1401 C 0 0 0 0 0 0 2.0362 1.3049 4.1285 C 0 0 0 0 0 0 1.4550 1.6377 2.7630 C 0 0 0 0 0 0 -0.7505 1.1662 3.7518 C 0 0 0 0 0 0 -0.1337 0.4360 4.9568 C 0 0 0 0 0 0 -0.5642 1.4894 1.3089 C 0 0 0 0 0 0 0.1557 1.0279 0.0289 C 0 0 0 0 0 0 -0.6037 1.3928 -1.2648 C 0 0 0 0 0 0 0.1114 0.9397 -2.5306 C 0 0 0 0 0 0 -0.5352 1.3218 -3.6991 N 0 0 0 0 0 0 -1.3935 1.8466 -3.6716 H 0 0 0 0 0 0 -0.0680 1.0187 -4.9247 C 0 0 0 0 0 0 -0.6903 1.3841 -5.9177 O 0 0 0 0 0 0 1.1861 0.2501 -4.9468 C 0 0 0 0 0 0 1.7760 -0.0935 -3.7669 C 0 0 0 0 0 0 1.2135 0.2643 -2.5342 N 0 0 0 0 0 0 3.0651 -0.8996 -3.7079 C 0 0 0 0 0 0 3.3712 -1.6265 -5.0263 C 0 0 0 0 0 0 3.2044 -0.6774 -6.2182 C 0 0 0 0 0 0 1.7635 -0.1449 -6.3025 C 0 0 0 0 0 0 3.6646 -0.2121 9.9066 H 0 0 0 0 0 0 4.3071 1.8035 8.6028 H 0 0 0 0 0 0 3.2500 2.2687 6.4236 H 0 0 0 0 0 0 0.8882 -1.3479 6.8292 H 0 0 0 0 0 0 1.9541 -1.7784 9.0139 H 0 0 0 0 0 0 3.0807 1.5557 4.2613 H 0 0 0 0 0 0 2.1537 1.2793 2.0060 H 0 0 0 0 0 0 1.4027 2.7240 2.6696 H 0 0 0 0 0 0 -0.8815 2.2256 3.9829 H 0 0 0 0 0 0 -1.7468 0.7614 3.5648 H 0 0 0 0 0 0 -0.2680 -0.6438 4.8769 H 0 0 0 0 0 0 -0.6665 0.7490 5.8571 H 0 0 0 0 0 0 -0.6613 2.5770 1.3214 H 0 0 0 0 0 0 -1.5805 1.0911 1.2887 H 0 0 0 0 0 0 0.3001 -0.0541 0.0604 H 0 0 0 0 0 0 1.1517 1.4707 -0.0241 H 0 0 0 0 0 0 -1.5969 0.9412 -1.2510 H 0 0 0 0 0 0 -0.7493 2.4730 -1.3159 H 0 0 0 0 0 0 3.8788 -0.2124 -3.4728 H 0 0 0 0 0 0 3.0158 -1.6197 -2.8904 H 0 0 0 0 0 0 4.3838 -2.0312 -5.0033 H 0 0 0 0 0 0 2.7004 -2.4790 -5.1435 H 0 0 0 0 0 0 3.8990 0.1578 -6.1157 H 0 0 0 0 0 0 3.4691 -1.1826 -7.1482 H 0 0 0 0 0 0 1.7262 0.7075 -6.9828 H 0 0 0 0 0 0 1.1116 -0.9084 -6.7290 H 0 0 0 0 0 0 0.1122 1.0254 2.5513 N 0 3 1 0 0 0 0.2657 0.0312 2.4452 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 53 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03817421 > 53_R_9_10_12_54 > 24.4381 > 8.36817e-05 > 1 > 53_R_9_10_12_54 > 53_R_9_10_12_54 > ZINC03817421-1734 $$$$ ZINC03817421 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.6142 5.3930 12.8242 C 0 0 0 0 0 0 -1.5920 6.0259 12.0342 C 0 0 0 0 0 0 -2.1679 5.3460 10.9434 C 0 0 0 0 0 0 -1.7697 4.0236 10.6378 C 0 0 0 0 0 0 -0.7867 3.3950 11.4346 C 0 0 0 0 0 0 -0.2120 4.0781 12.5241 C 0 0 0 0 0 0 -2.3538 3.2976 9.4915 C 0 0 0 0 0 0 -2.7041 3.9488 8.3637 C 0 0 0 0 0 0 -3.3534 3.2969 7.1526 C 0 0 0 0 0 0 -3.6660 1.3114 8.5751 C 0 0 0 0 0 0 -2.6516 1.8104 9.6180 C 0 0 0 0 0 0 -4.1162 1.1475 6.1520 C 0 0 0 0 0 0 -3.5257 1.3576 4.7487 C 0 0 0 0 0 0 -4.3217 0.6334 3.6534 C 0 0 0 0 0 0 -3.7509 0.9378 2.2879 C 0 0 0 0 0 0 -4.1344 2.0804 1.7438 N 0 0 0 0 0 0 -3.6658 3.6250 -0.9019 H 0 0 0 0 0 0 -3.5964 2.4002 0.5604 C 0 0 0 0 0 0 -4.0026 3.5555 -0.0254 O 0 0 0 0 0 0 -2.6387 1.5828 -0.0600 C 0 0 0 0 0 0 -2.2896 0.4065 0.6353 C 0 0 0 0 0 0 -2.8335 0.1025 1.8265 N 0 0 0 0 0 0 -1.2619 -0.5737 0.0959 C 0 0 0 0 0 0 -0.9898 -0.3896 -1.4046 C 0 0 0 0 0 0 -0.7872 1.0889 -1.7593 C 0 0 0 0 0 0 -2.0275 1.9295 -1.4143 C 0 0 0 0 0 0 -0.1728 5.9162 13.6612 H 0 0 0 0 0 0 -1.9012 7.0348 12.2693 H 0 0 0 0 0 0 -2.9250 5.8517 10.3627 H 0 0 0 0 0 0 -0.4553 2.3898 11.2209 H 0 0 0 0 0 0 0.5406 3.5951 13.1315 H 0 0 0 0 0 0 -2.5281 5.0134 8.2777 H 0 0 0 0 0 0 -2.8274 3.6456 6.2631 H 0 0 0 0 0 0 -4.3821 3.6552 7.0826 H 0 0 0 0 0 0 -4.6707 1.6495 8.8382 H 0 0 0 0 0 0 -3.6878 0.2203 8.5960 H 0 0 0 0 0 0 -3.0611 1.6214 10.6124 H 0 0 0 0 0 0 -1.7152 1.2538 9.5574 H 0 0 0 0 0 0 -5.1483 1.5027 6.1877 H 0 0 0 0 0 0 -4.1551 0.0735 6.3445 H 0 0 0 0 0 0 -2.4905 1.0145 4.7108 H 0 0 0 0 0 0 -3.5109 2.4181 4.4944 H 0 0 0 0 0 0 -5.3684 0.9408 3.6669 H 0 0 0 0 0 0 -4.3113 -0.4458 3.8126 H 0 0 0 0 0 0 -1.5912 -1.5946 0.2929 H 0 0 0 0 0 0 -0.3388 -0.4284 0.6574 H 0 0 0 0 0 0 -1.8390 -0.7733 -1.9716 H 0 0 0 0 0 0 -0.1243 -0.9814 -1.7037 H 0 0 0 0 0 0 0.0737 1.4679 -1.2060 H 0 0 0 0 0 0 -0.5407 1.2015 -2.8164 H 0 0 0 0 0 0 -1.7656 2.9880 -1.4475 H 0 0 0 0 0 0 -2.7940 1.7684 -2.1742 H 0 0 0 0 0 0 -3.3172 1.8078 7.2198 N 0 3 1 0 0 0 -2.3540 1.5368 7.0723 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 53 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03817421 > 53_R_9_10_12_54 > -77.6458 > 6.16678e-05 > 1 > 53_R_9_10_12_54 > 53_R_9_10_12_54 > ZINC03817421-1735 $$$$ ZINC03817423 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.5997 16.4379 -0.6989 C 0 0 0 0 0 0 -6.4913 15.6514 -1.8609 C 0 0 0 0 0 0 -6.2986 14.2600 -1.7569 C 0 0 0 0 0 0 -6.2162 13.6455 -0.4857 C 0 0 0 0 0 0 -6.3249 14.4416 0.6765 C 0 0 0 0 0 0 -6.5164 15.8328 0.5691 C 0 0 0 0 0 0 -6.0032 12.1895 -0.3556 C 0 0 0 0 0 0 -5.2441 11.5175 -1.2449 C 0 0 0 0 0 0 -5.0067 10.0153 -1.2206 C 0 0 0 0 0 0 -6.7933 9.9083 0.4692 C 0 0 0 0 0 0 -6.7255 11.4205 0.7417 C 0 0 0 0 0 0 -5.4246 7.9009 0.0264 C 0 0 0 0 0 0 -3.9920 7.3348 -0.0409 C 0 0 0 0 0 0 -3.9751 5.8005 0.0500 C 0 0 0 0 0 0 -2.5501 5.2051 -0.0188 C 0 0 0 0 0 0 -2.5021 3.6915 0.0684 C 0 0 0 0 0 0 -1.1990 2.9757 0.0163 C 0 0 0 0 0 0 0.0329 3.6604 -0.1142 C 0 0 0 0 0 0 1.2456 2.9444 -0.1596 C 0 0 0 0 0 0 1.2412 1.5397 -0.0753 C 0 0 0 0 0 0 0.0224 0.8479 0.0547 C 0 0 0 0 0 0 -1.1959 1.5601 0.1008 C 0 0 0 0 0 0 -2.5038 0.8343 0.2393 C 0 0 0 0 0 0 -2.5786 -0.3880 0.3179 O 0 0 0 0 0 0 -3.5856 1.6348 0.2702 N 0 0 0 0 0 0 -4.4863 1.1895 0.3622 H 0 0 0 0 0 0 -3.6013 3.0131 0.1890 N 0 0 0 0 0 0 -6.7477 17.5060 -0.7801 H 0 0 0 0 0 0 -6.5594 16.1188 -2.8333 H 0 0 0 0 0 0 -6.2323 13.6800 -2.6654 H 0 0 0 0 0 0 -6.2571 14.0032 1.6609 H 0 0 0 0 0 0 -6.5985 16.4399 1.4598 H 0 0 0 0 0 0 -4.7554 12.0514 -2.0497 H 0 0 0 0 0 0 -3.9391 9.8412 -1.3588 H 0 0 0 0 0 0 -5.5217 9.5746 -2.0762 H 0 0 0 0 0 0 -7.5281 9.7008 -0.3118 H 0 0 0 0 0 0 -7.1438 9.4015 1.3702 H 0 0 0 0 0 0 -6.2439 11.6291 1.6982 H 0 0 0 0 0 0 -7.7460 11.8013 0.8188 H 0 0 0 0 0 0 -6.0215 7.5254 -0.8074 H 0 0 0 0 0 0 -5.8959 7.5183 0.9339 H 0 0 0 0 0 0 -3.3893 7.7446 0.7714 H 0 0 0 0 0 0 -3.5058 7.6290 -0.9717 H 0 0 0 0 0 0 -4.5794 5.3850 -0.7591 H 0 0 0 0 0 0 -4.4514 5.4880 0.9816 H 0 0 0 0 0 0 -1.9501 5.6214 0.7913 H 0 0 0 0 0 0 -2.0777 5.5169 -0.9512 H 0 0 0 0 0 0 0.0708 4.7367 -0.1813 H 0 0 0 0 0 0 2.1836 3.4718 -0.2593 H 0 0 0 0 0 0 2.1719 0.9904 -0.1101 H 0 0 0 0 0 0 0.0205 -0.2320 0.1195 H 0 0 0 0 0 0 -5.4669 9.3879 0.0507 N 0 3 1 0 0 0 -4.8226 9.6857 0.7709 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 52 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03817423 > 52_R_9_10_12_53 > 64.9869 > 8.35876e-05 > 1 > 52_R_9_10_12_53 > 52_R_9_10_12_53 > ZINC03817423-1736 $$$$ ZINC03817423 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -15.4148 1.2849 0.7309 C 0 0 0 0 0 0 -14.5315 0.6991 1.6569 C 0 0 0 0 0 0 -13.1773 1.0855 1.6834 C 0 0 0 0 0 0 -12.6985 2.0655 0.7829 C 0 0 0 0 0 0 -13.5909 2.6485 -0.1445 C 0 0 0 0 0 0 -14.9442 2.2591 -0.1692 C 0 0 0 0 0 0 -11.2796 2.4762 0.7874 C 0 0 0 0 0 0 -10.3023 1.5908 1.0698 C 0 0 0 0 0 0 -8.8215 1.9300 1.1446 C 0 0 0 0 0 0 -9.5081 4.2929 1.0561 C 0 0 0 0 0 0 -10.9210 3.9384 0.5621 C 0 0 0 0 0 0 -7.1170 3.7171 0.8272 C 0 0 0 0 0 0 -6.0870 2.8693 0.0541 C 0 0 0 0 0 0 -4.6730 3.4670 0.1340 C 0 0 0 0 0 0 -3.6460 2.7305 -0.7458 C 0 0 0 0 0 0 -2.3621 3.5324 -0.9008 C 0 0 0 0 0 0 -1.1693 3.2798 -0.1740 C 0 0 0 0 0 0 -1.0324 2.2424 0.7822 C 0 0 0 0 0 0 0.1905 2.0635 1.4603 C 0 0 0 0 0 0 1.2786 2.9179 1.2001 C 0 0 0 0 0 0 1.1524 3.9566 0.2571 C 0 0 0 0 0 0 -0.0699 4.1385 -0.4349 C 0 0 0 0 0 0 -0.2540 5.1686 -1.3895 C 0 0 0 0 0 0 0.7706 6.0067 -1.7102 O 0 0 0 0 0 0 -1.4302 5.3529 -2.0267 N 0 0 0 0 0 0 1.6064 5.6149 -1.5278 H 0 0 0 0 0 0 -2.4678 4.5480 -1.7872 N 0 0 0 0 0 0 -16.4542 0.9875 0.7115 H 0 0 0 0 0 0 -14.8970 -0.0462 2.3494 H 0 0 0 0 0 0 -12.5255 0.6289 2.4133 H 0 0 0 0 0 0 -13.2535 3.3925 -0.8507 H 0 0 0 0 0 0 -15.6246 2.7061 -0.8805 H 0 0 0 0 0 0 -10.5519 0.5560 1.2658 H 0 0 0 0 0 0 -8.2723 1.1712 0.5862 H 0 0 0 0 0 0 -8.5071 1.8583 2.1874 H 0 0 0 0 0 0 -9.4944 4.3453 2.1470 H 0 0 0 0 0 0 -9.2449 5.2878 0.6922 H 0 0 0 0 0 0 -11.6390 4.5597 1.1015 H 0 0 0 0 0 0 -11.0405 4.1748 -0.4963 H 0 0 0 0 0 0 -6.8912 3.7115 1.8954 H 0 0 0 0 0 0 -7.0157 4.7541 0.5002 H 0 0 0 0 0 0 -6.3796 2.8066 -0.9957 H 0 0 0 0 0 0 -6.0590 1.8472 0.4337 H 0 0 0 0 0 0 -4.3181 3.4936 1.1655 H 0 0 0 0 0 0 -4.7193 4.5072 -0.1951 H 0 0 0 0 0 0 -4.0558 2.5894 -1.7475 H 0 0 0 0 0 0 -3.4539 1.7258 -0.3750 H 0 0 0 0 0 0 -1.8430 1.5724 1.0138 H 0 0 0 0 0 0 0.2983 1.2704 2.1879 H 0 0 0 0 0 0 2.2103 2.7776 1.7321 H 0 0 0 0 0 0 1.9931 4.6124 0.0948 H 0 0 0 0 0 0 -8.5210 3.2829 0.5972 N 0 3 1 0 0 0 -8.6448 3.2251 -0.4050 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 52 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 24 26 1 0 0 0 25 27 2 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03817423 > 52_R_9_10_12_53 > 62.7658 > 5.95459e-05 > 1 > 52_R_9_10_12_53 > 52_R_9_10_12_53 > ZINC03817423-1737 $$$$ ZINC03817424 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -3.6912 3.7985 0.3725 C 0 0 0 0 0 0 -2.2655 4.0265 0.2050 N 0 0 0 0 0 0 -1.2953 3.0297 0.1484 C 0 0 0 0 0 0 -1.3818 1.6282 0.2347 C 0 0 0 0 0 0 -0.2124 0.8513 0.1425 C 0 0 0 0 0 0 1.0341 1.4807 -0.0343 C 0 0 0 0 0 0 1.1179 2.8851 -0.1189 C 0 0 0 0 0 0 -0.0412 3.6899 -0.0296 C 0 0 0 0 0 0 -0.2957 5.0984 -0.0711 C 0 0 0 0 0 0 -1.6425 5.2641 0.0812 C 0 0 0 0 0 0 -2.3336 6.5914 0.0904 C 0 0 0 0 0 0 -0.1426 7.5316 -0.5936 C 0 0 0 0 0 0 0.6416 6.2544 -0.2190 C 0 0 0 0 0 0 -1.9805 9.0391 0.1737 C 0 0 0 0 0 0 -1.1907 10.1334 0.9193 C 0 0 0 0 0 0 -1.9060 11.4928 0.8694 C 0 0 0 0 0 0 -1.1365 12.6104 1.6104 C 0 0 0 0 0 0 -1.8198 13.9643 1.5781 C 0 0 0 0 0 0 -1.1981 15.1372 2.2494 C 0 0 0 0 0 0 0.0362 15.0465 2.9363 C 0 0 0 0 0 0 0.5910 16.1820 3.5591 C 0 0 0 0 0 0 -0.0793 17.4181 3.5029 C 0 0 0 0 0 0 -1.3073 17.5206 2.8228 C 0 0 0 0 0 0 -1.8681 16.3861 2.1968 C 0 0 0 0 0 0 -3.1779 16.4814 1.4675 C 0 0 0 0 0 0 -3.8138 17.5273 1.3805 O 0 0 0 0 0 0 -3.5960 15.3259 0.9180 N 0 0 0 0 0 0 -4.4721 15.3439 0.4176 H 0 0 0 0 0 0 -2.9532 14.1046 0.9626 N 0 0 0 0 0 0 -4.2705 4.5668 -0.1390 H 0 0 0 0 0 0 -3.9691 2.8323 -0.0509 H 0 0 0 0 0 0 -3.9430 3.7990 1.4336 H 0 0 0 0 0 0 -2.3363 1.1428 0.3717 H 0 0 0 0 0 0 -0.2690 -0.2275 0.2071 H 0 0 0 0 0 0 1.9310 0.8791 -0.1052 H 0 0 0 0 0 0 2.0842 3.3474 -0.2540 H 0 0 0 0 0 0 -2.8694 6.7243 -0.8514 H 0 0 0 0 0 0 -3.0756 6.6209 0.8902 H 0 0 0 0 0 0 -0.4626 7.4764 -1.6364 H 0 0 0 0 0 0 0.5270 8.3888 -0.5230 H 0 0 0 0 0 0 1.1883 6.4061 0.7131 H 0 0 0 0 0 0 1.3951 6.0419 -0.9797 H 0 0 0 0 0 0 -2.1166 9.3081 -0.8759 H 0 0 0 0 0 0 -2.9818 8.9955 0.6076 H 0 0 0 0 0 0 -1.0499 9.8462 1.9628 H 0 0 0 0 0 0 -0.1943 10.2526 0.4928 H 0 0 0 0 0 0 -2.0518 11.7854 -0.1725 H 0 0 0 0 0 0 -2.9030 11.3935 1.3037 H 0 0 0 0 0 0 -0.9932 12.3156 2.6507 H 0 0 0 0 0 0 -0.1423 12.7099 1.1729 H 0 0 0 0 0 0 0.5754 14.1138 2.9980 H 0 0 0 0 0 0 1.5337 16.1077 4.0825 H 0 0 0 0 0 0 0.3466 18.2894 3.9809 H 0 0 0 0 0 0 -1.8215 18.4714 2.7803 H 0 0 0 0 0 0 -1.3481 7.6980 0.2756 N 0 3 1 0 0 0 -1.0224 7.5922 1.2263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 55 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 55 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 29 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03817424 > 55_R_11_12_14_56 > 64.6703 > 6.8431e-05 > 1 > 55_R_11_12_14_56 > 55_R_11_12_14_56 > ZINC03817424-1738 $$$$ ZINC03817424 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 1.2469 -4.5928 -1.6988 C 0 0 0 0 0 0 1.5864 -3.5803 -2.6848 N 0 0 0 0 0 0 2.3055 -3.8091 -3.8546 C 0 0 0 0 0 0 2.8783 -4.9760 -4.3927 C 0 0 0 0 0 0 3.5631 -4.9136 -5.6202 C 0 0 0 0 0 0 3.6710 -3.6859 -6.3000 C 0 0 0 0 0 0 3.0976 -2.5181 -5.7577 C 0 0 0 0 0 0 2.4037 -2.5523 -4.5263 C 0 0 0 0 0 0 1.7300 -1.5779 -3.7217 C 0 0 0 0 0 0 1.2580 -2.2301 -2.6189 C 0 0 0 0 0 0 0.4835 -1.5758 -1.5182 C 0 0 0 0 0 0 0.4234 0.4175 -2.9957 C 0 0 0 0 0 0 1.5386 -0.1089 -3.9261 C 0 0 0 0 0 0 -0.2528 0.5991 -0.5977 C 0 0 0 0 0 0 0.2454 2.0183 -0.2581 C 0 0 0 0 0 0 -0.5319 2.6336 0.9166 C 0 0 0 0 0 0 0.0417 3.9809 1.3937 C 0 0 0 0 0 0 -0.5305 4.3873 2.7438 C 0 0 0 0 0 0 -1.5589 5.3497 2.9202 C 0 0 0 0 0 0 -2.1731 6.0535 1.8538 C 0 0 0 0 0 0 -3.1900 6.9928 2.1202 C 0 0 0 0 0 0 -3.6084 7.2308 3.4430 C 0 0 0 0 0 0 -3.0104 6.5327 4.5103 C 0 0 0 0 0 0 -1.9821 5.5935 4.2527 C 0 0 0 0 0 0 -1.3496 4.8604 5.2866 C 0 0 0 0 0 0 -1.6861 5.0697 6.5896 O 0 0 0 0 0 0 -0.3880 3.9471 5.0322 N 0 0 0 0 0 0 -2.0554 5.9257 6.7172 H 0 0 0 0 0 0 0.0162 3.7145 3.7815 N 0 0 0 0 0 0 0.2953 -4.3647 -1.2191 H 0 0 0 0 0 0 1.1550 -5.5683 -2.1784 H 0 0 0 0 0 0 2.0309 -4.6491 -0.9427 H 0 0 0 0 0 0 2.7987 -5.9186 -3.8724 H 0 0 0 0 0 0 4.0067 -5.8061 -6.0419 H 0 0 0 0 0 0 4.1987 -3.6425 -7.2439 H 0 0 0 0 0 0 3.1932 -1.5865 -6.2951 H 0 0 0 0 0 0 0.8473 -1.9211 -0.5488 H 0 0 0 0 0 0 -0.5649 -1.8705 -1.5922 H 0 0 0 0 0 0 -0.5516 0.0955 -3.3679 H 0 0 0 0 0 0 0.4221 1.5070 -3.0304 H 0 0 0 0 0 0 2.4751 0.4148 -3.7276 H 0 0 0 0 0 0 1.2885 0.1037 -4.9671 H 0 0 0 0 0 0 -0.2506 0.0136 0.3243 H 0 0 0 0 0 0 -1.2899 0.6240 -0.9386 H 0 0 0 0 0 0 1.3034 1.9789 0.0079 H 0 0 0 0 0 0 0.1652 2.6824 -1.1192 H 0 0 0 0 0 0 -1.5872 2.7538 0.6666 H 0 0 0 0 0 0 -0.4995 1.9347 1.7550 H 0 0 0 0 0 0 1.1225 3.8956 1.5197 H 0 0 0 0 0 0 -0.0949 4.7576 0.6442 H 0 0 0 0 0 0 -1.8858 5.8956 0.8281 H 0 0 0 0 0 0 -3.6575 7.5336 1.3083 H 0 0 0 0 0 0 -4.3955 7.9476 3.6361 H 0 0 0 0 0 0 -3.3666 6.7156 5.5117 H 0 0 0 0 0 0 0.6012 -0.0893 -1.6003 N 0 3 1 0 0 0 1.5626 0.1022 -1.3540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 55 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 55 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 26 28 1 0 0 0 27 29 2 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03817424 > 55_R_11_12_14_56 > 62.3597 > 7.45136e-05 > 1 > 55_R_11_12_14_56 > 55_R_11_12_14_56 > ZINC03817424-1739 $$$$ ZINC03817803 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 1.9494 6.5855 0.6637 C 0 0 0 0 0 0 1.5479 5.1582 1.0881 C 0 0 2 0 0 0 1.6456 5.0391 2.6296 C 0 0 0 0 0 0 0.7272 5.3909 3.3626 O 0 0 0 0 0 0 2.9406 4.4993 3.2272 C 0 0 0 0 0 0 3.3608 3.1943 2.5325 C 0 0 0 0 0 0 3.5731 3.4067 1.0130 C 0 0 2 0 0 0 2.2911 3.9796 0.3437 C 0 0 2 0 0 0 2.6231 4.3400 -1.1373 C 0 0 0 0 0 0 3.2055 3.1537 -1.9279 C 0 0 0 0 0 0 3.9288 2.1092 0.2274 C 0 0 1 0 0 0 4.8106 1.6513 0.6762 H 0 0 0 0 0 0 2.7903 1.0449 0.2746 C 0 0 0 0 0 0 1.3569 1.5625 0.1775 C 0 0 0 0 0 0 1.1996 2.9504 0.3161 C 0 0 0 0 0 0 0.0104 3.6355 0.4660 C 0 0 0 0 0 0 -1.1694 2.8751 0.3859 C 0 0 0 0 0 0 -1.0938 1.4744 0.1928 C 0 0 0 0 0 0 0.1602 0.8161 0.1128 C 0 0 0 0 0 0 -2.3713 3.4952 0.5214 O 0 0 0 0 0 0 0.1641 4.9690 0.7201 O 0 0 0 0 0 0 5.0049 1.4480 -1.9434 C 0 0 0 0 0 0 4.6284 4.3492 0.7656 O 0 0 0 0 0 0 5.8744 4.2099 1.4482 C 0 0 0 0 0 0 6.8727 5.1609 0.7825 C 0 0 0 0 0 0 8.2558 5.1400 1.4489 C 0 0 0 0 0 0 9.2407 6.0249 0.7120 C 0 0 0 0 0 0 10.1577 5.4628 -0.2015 C 0 0 0 0 0 0 11.0663 6.2901 -0.8901 C 0 0 0 0 0 0 11.0608 7.6807 -0.6690 C 0 0 0 0 0 0 10.1474 8.2445 0.2423 C 0 0 0 0 0 0 9.2389 7.4186 0.9320 C 0 0 0 0 0 0 1.4363 7.3315 1.2736 H 0 0 0 0 0 0 3.0209 6.7521 0.7768 H 0 0 0 0 0 0 1.6768 6.7947 -0.3703 H 0 0 0 0 0 0 2.7875 4.3284 4.2934 H 0 0 0 0 0 0 3.7094 5.2657 3.1345 H 0 0 0 0 0 0 2.5832 2.4490 2.7082 H 0 0 0 0 0 0 4.2508 2.7861 3.0106 H 0 0 0 0 0 0 1.7288 4.7028 -1.6477 H 0 0 0 0 0 0 3.3340 5.1663 -1.1755 H 0 0 0 0 0 0 2.4263 2.4283 -2.1684 H 0 0 0 0 0 0 3.5817 3.5144 -2.8870 H 0 0 0 0 0 0 2.8485 0.5256 1.2330 H 0 0 0 0 0 0 2.9325 0.2626 -0.4704 H 0 0 0 0 0 0 -2.0072 0.8979 0.1476 H 0 0 0 0 0 0 0.1867 -0.2614 0.0283 H 0 0 0 0 0 0 -2.2714 4.4065 0.7613 H 0 0 0 0 0 0 5.4177 1.8607 -2.8654 H 0 0 0 0 0 0 5.8365 1.0267 -1.3765 H 0 0 0 0 0 0 4.3347 0.6333 -2.2209 H 0 0 0 0 0 0 5.7716 4.4702 2.5021 H 0 0 0 0 0 0 6.2526 3.1892 1.3965 H 0 0 0 0 0 0 6.9805 4.8991 -0.2704 H 0 0 0 0 0 0 6.4797 6.1787 0.8062 H 0 0 0 0 0 0 8.1843 5.4777 2.4842 H 0 0 0 0 0 0 8.6478 4.1227 1.4859 H 0 0 0 0 0 0 10.1774 4.3972 -0.3765 H 0 0 0 0 0 0 11.7733 5.8596 -1.5849 H 0 0 0 0 0 0 11.7611 8.3149 -1.1940 H 0 0 0 0 0 0 10.1483 9.3114 0.4149 H 0 0 0 0 0 0 8.5454 7.8625 1.6318 H 0 0 0 0 0 0 4.3049 2.5024 -1.1687 N 0 3 1 0 0 0 4.9863 3.2406 -1.0276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 63 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 63 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 63 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03817803 > 2_R_21_3_8_1 > 7_S_23_11_8_6 > 8_R_2_7_15_9 > 11_R_63_7_13_12 > 63_S_11_10_22_64 > 79.2017 > 8.68348e-05 > 1 > 2_R_21_3_8_1 > 7_S_23_11_8_6 > 8_R_2_7_15_9 > 11_R_63_7_13_12 > 63_S_11_10_22_64 > 2_R_21_3_8_1 > 7_S_23_11_8_6 > 8_R_2_7_15_9 > 11_R_63_7_13_12 > 63_S_11_10_22_64 > ZINC03817803-1740 $$$$ ZINC03818261 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.5583 -5.1541 -0.9214 C 0 0 0 0 0 0 0.1321 -4.5721 0.4322 C 0 0 0 0 0 0 1.0999 -5.0058 1.5475 C 0 0 0 0 0 0 -0.0034 -3.0492 0.3317 C 0 0 0 0 0 0 -1.2666 -2.4463 0.1361 C 0 0 0 0 0 0 -1.3877 -1.0472 0.0314 C 0 0 0 0 0 0 -0.2530 -0.2109 0.1091 C 0 0 0 0 0 0 1.0094 -0.8166 0.2901 C 0 0 0 0 0 0 1.1352 -2.2156 0.3959 C 0 0 0 0 0 0 -0.3834 1.2543 -0.0054 C 0 0 0 0 0 0 -1.4351 1.9407 0.6391 C 0 0 0 0 0 0 -1.5649 3.3382 0.5285 C 0 0 0 0 0 0 -0.6481 4.0847 -0.2401 C 0 0 0 0 0 0 0.4166 3.4059 -0.8785 C 0 0 0 0 0 0 0.5400 2.0081 -0.7616 C 0 0 0 0 0 0 -0.8378 5.4935 -0.2933 N 0 0 0 0 0 0 -0.3557 6.3779 -1.1843 C 0 0 0 0 0 0 0.3663 6.0931 -2.1368 O 0 0 0 0 0 0 -0.7465 7.8545 -0.9838 C 0 0 1 0 0 0 -1.0133 7.9794 0.0674 H 0 0 0 0 0 0 0.4446 8.8202 -1.3012 C 0 0 0 0 0 0 -0.2833 8.9377 -3.6386 C 0 0 0 0 0 0 -1.6032 8.1670 -3.3706 C 0 0 0 0 0 0 -1.9634 8.2719 -1.8661 C 0 0 0 0 0 0 -2.2508 9.7676 -1.5903 C 0 0 0 0 0 0 -1.0297 10.6231 -2.0294 C 0 0 0 0 0 0 -1.0948 -5.1882 0.7545 O 0 0 0 0 0 0 1.5236 -4.7578 -1.2371 H 0 0 0 0 0 0 0.6442 -6.2404 -0.8804 H 0 0 0 0 0 0 -0.1667 -4.9111 -1.6990 H 0 0 0 0 0 0 0.8097 -4.5913 2.5134 H 0 0 0 0 0 0 1.1229 -6.0919 1.6484 H 0 0 0 0 0 0 2.1237 -4.6918 1.3478 H 0 0 0 0 0 0 -2.1555 -3.0545 0.0480 H 0 0 0 0 0 0 -2.3660 -0.6180 -0.1282 H 0 0 0 0 0 0 1.8974 -0.2050 0.3535 H 0 0 0 0 0 0 2.1197 -2.6401 0.5200 H 0 0 0 0 0 0 -2.1486 1.3893 1.2344 H 0 0 0 0 0 0 -2.3840 3.8225 1.0396 H 0 0 0 0 0 0 1.1584 3.9291 -1.4622 H 0 0 0 0 0 0 1.3523 1.5085 -1.2694 H 0 0 0 0 0 0 -1.4723 5.8547 0.4013 H 0 0 0 0 0 0 0.6822 9.4157 -0.4182 H 0 0 0 0 0 0 1.3672 8.2874 -1.5415 H 0 0 0 0 0 0 -0.3963 9.5935 -4.5037 H 0 0 0 0 0 0 0.5195 8.2398 -3.8864 H 0 0 0 0 0 0 -1.5096 7.1278 -3.6921 H 0 0 0 0 0 0 -2.4113 8.5815 -3.9764 H 0 0 0 0 0 0 -2.8405 7.6633 -1.6368 H 0 0 0 0 0 0 -2.4639 9.9233 -0.5310 H 0 0 0 0 0 0 -3.1474 10.0907 -2.1234 H 0 0 0 0 0 0 -0.7164 11.2836 -1.2188 H 0 0 0 0 0 0 -1.3006 11.2714 -2.8651 H 0 0 0 0 0 0 -1.3866 -4.8401 1.5831 H 0 0 0 0 0 0 0.0950 9.7302 -2.4320 N 0 3 0 0 0 0 0.9050 10.2927 -2.6585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 55 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03818261 > 19_R_17_21_24_20 > 52.7371 > 8.24435e-05 > 1 > 19_R_17_21_24_20 > 19_R_17_21_24_20 > ZINC03818261-1741 $$$$ ZINC03818268 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.3525 -3.6258 0.9893 C 0 0 0 0 0 0 -5.5337 -2.2991 0.2602 C 0 0 0 0 0 0 -6.6428 -2.0188 -0.1910 O 0 0 0 0 0 0 -4.3458 -1.4058 0.1326 C 0 0 0 0 0 0 -4.4812 -0.1713 -0.5393 C 0 0 0 0 0 0 -3.3805 0.6964 -0.6765 C 0 0 0 0 0 0 -2.1163 0.3556 -0.1483 C 0 0 0 0 0 0 -1.9841 -0.8803 0.5224 C 0 0 0 0 0 0 -3.0819 -1.7526 0.6640 C 0 0 0 0 0 0 -0.9660 1.2678 -0.2943 C 0 0 0 0 0 0 0.3171 0.7738 -0.6144 C 0 0 0 0 0 0 1.4145 1.6442 -0.7594 C 0 0 0 0 0 0 1.2525 3.0353 -0.5946 C 0 0 0 0 0 0 -0.0268 3.5368 -0.2585 C 0 0 0 0 0 0 -1.1192 2.6598 -0.1160 C 0 0 0 0 0 0 2.4090 3.8503 -0.7418 N 0 0 0 0 0 0 2.4877 5.1704 -0.9804 C 0 0 0 0 0 0 1.5210 5.9130 -1.1367 O 0 0 0 0 0 0 3.9002 5.7611 -1.0882 C 0 0 0 0 0 0 3.9741 7.2722 -0.7433 C 0 0 2 0 0 0 3.5216 7.3732 0.2464 H 0 0 0 0 0 0 3.1728 8.1953 -1.7174 C 0 0 0 0 0 0 5.1715 8.9645 -2.8747 C 0 0 0 0 0 0 6.0282 7.9699 -2.0454 C 0 0 0 0 0 0 5.4254 7.8097 -0.6294 C 0 0 0 0 0 0 5.3456 9.2216 -0.0044 C 0 0 0 0 0 0 4.4120 10.1218 -0.8586 C 0 0 0 0 0 0 -5.0371 -3.4541 2.0178 H 0 0 0 0 0 0 -6.2941 -4.1745 1.0062 H 0 0 0 0 0 0 -4.6075 -4.2388 0.4832 H 0 0 0 0 0 0 -5.4370 0.1157 -0.9567 H 0 0 0 0 0 0 -3.5130 1.6300 -1.2036 H 0 0 0 0 0 0 -1.0314 -1.1637 0.9455 H 0 0 0 0 0 0 -2.9326 -2.6850 1.1879 H 0 0 0 0 0 0 0.4618 -0.2867 -0.7624 H 0 0 0 0 0 0 2.3782 1.2253 -1.0091 H 0 0 0 0 0 0 -0.1993 4.5895 -0.0944 H 0 0 0 0 0 0 -2.0862 3.0644 0.1455 H 0 0 0 0 0 0 3.2839 3.3516 -0.7060 H 0 0 0 0 0 0 4.5554 5.2077 -0.4138 H 0 0 0 0 0 0 4.2651 5.5753 -2.0984 H 0 0 0 0 0 0 2.8953 7.6625 -2.6292 H 0 0 0 0 0 0 2.2343 8.5079 -1.2551 H 0 0 0 0 0 0 4.8535 8.5022 -3.8112 H 0 0 0 0 0 0 5.7641 9.8387 -3.1509 H 0 0 0 0 0 0 7.0573 8.3284 -1.9790 H 0 0 0 0 0 0 6.0873 7.0048 -2.5508 H 0 0 0 0 0 0 6.0437 7.1555 -0.0113 H 0 0 0 0 0 0 6.3428 9.6617 0.0581 H 0 0 0 0 0 0 4.9810 9.1676 1.0233 H 0 0 0 0 0 0 4.9229 11.0467 -1.1327 H 0 0 0 0 0 0 3.5343 10.4159 -0.2796 H 0 0 0 0 0 0 3.9818 9.3905 -2.0845 N 0 3 0 0 0 0 3.4095 10.0028 -2.6515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03818268 > 20_S_22_25_19_21 > 66.2068 > 9.87961e-05 > 1 > 20_S_22_25_19_21 > 20_S_22_25_19_21 > ZINC03818268-1742 $$$$ ZINC03818764 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.3458 -2.6052 -3.5638 C 0 0 0 0 0 0 7.0493 -4.2347 -2.8631 C 0 0 0 0 0 0 7.7546 -2.0225 -3.7303 C 0 0 0 0 0 0 7.9207 -0.6139 -3.1365 C 0 0 0 0 0 0 8.4788 -0.7803 -1.8398 O 0 0 0 0 0 0 8.0193 0.1553 -0.8637 C 0 0 0 0 0 0 6.6257 -0.2503 -0.4987 C 0 0 0 0 0 0 6.1398 -1.4953 -0.5218 N 0 0 0 0 0 0 4.7831 -1.3514 -0.2491 C 0 0 0 0 0 0 4.5216 -0.0097 -0.1430 C 0 0 0 0 0 0 5.6831 0.7023 -0.2848 O 0 0 0 0 0 0 3.2670 0.6969 0.0713 C 0 0 0 0 0 0 3.2240 1.8183 0.9271 C 0 0 0 0 0 0 2.0063 2.4796 1.1794 C 0 0 0 0 0 0 0.8200 2.0265 0.5724 C 0 0 0 0 0 0 0.8545 0.9201 -0.2971 C 0 0 0 0 0 0 2.0720 0.2602 -0.5537 C 0 0 0 0 0 0 2.0908 -1.0653 -1.7303 S 0 0 0 0 0 0 2.5832 -2.4406 -0.7341 C 0 0 0 0 0 0 3.8749 -2.4927 -0.1568 C 0 0 0 0 0 0 4.2723 -3.6482 0.5494 C 0 0 0 0 0 0 3.3878 -4.7355 0.6908 C 0 0 0 0 0 0 2.0996 -4.6726 0.1259 C 0 0 0 0 0 0 1.6992 -3.5272 -0.5886 C 0 0 0 0 0 0 5.2760 -2.9697 -4.5899 H 0 0 0 0 0 0 4.6042 -3.1407 -2.9688 H 0 0 0 0 0 0 5.0621 -1.5520 -3.5560 H 0 0 0 0 0 0 8.0040 -4.3567 -2.3487 H 0 0 0 0 0 0 6.2946 -4.7537 -2.2694 H 0 0 0 0 0 0 7.1181 -4.7281 -3.8340 H 0 0 0 0 0 0 7.5160 -1.9634 -4.7937 H 0 0 0 0 0 0 8.7197 -2.5291 -3.6678 H 0 0 0 0 0 0 6.9652 -0.0861 -3.1334 H 0 0 0 0 0 0 8.6078 -0.0181 -3.7389 H 0 0 0 0 0 0 8.0416 1.1809 -1.2359 H 0 0 0 0 0 0 8.6481 0.1011 0.0252 H 0 0 0 0 0 0 4.1266 2.1667 1.4081 H 0 0 0 0 0 0 1.9807 3.3329 1.8431 H 0 0 0 0 0 0 -0.1150 2.5337 0.7655 H 0 0 0 0 0 0 -0.0537 0.5881 -0.7794 H 0 0 0 0 0 0 5.2502 -3.6910 1.0079 H 0 0 0 0 0 0 3.6899 -5.6127 1.2466 H 0 0 0 0 0 0 1.4166 -5.5031 0.2404 H 0 0 0 0 0 0 0.7146 -3.4873 -1.0332 H 0 0 0 0 0 0 6.7085 -2.8006 -3.0093 N 0 3 0 0 0 0 6.6804 -2.4310 -2.0552 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 45 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03818764 > 40.0061 > 0.000155294 > 1 > ZINC03818764-1743 $$$$ ZINC03818809 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.3347 10.0747 -2.8569 C 0 0 0 0 0 0 -4.1327 8.7706 -2.7082 C 0 0 2 0 0 0 -3.8304 8.0863 -3.5047 H 0 0 0 0 0 0 -5.6511 8.9958 -2.8199 C 0 0 0 0 0 0 -6.1745 8.8620 -1.3938 C 0 0 0 0 0 0 -5.2134 7.8544 -0.7728 C 0 0 0 0 0 0 -2.9431 7.0127 -1.3948 C 0 0 0 0 0 0 -2.4984 6.5722 0.0121 C 0 0 0 0 0 0 -1.5396 5.4319 -0.0327 C 0 0 0 0 0 0 -0.2299 5.3193 0.3665 C 0 0 0 0 0 0 0.1564 3.9670 0.0719 C 0 0 0 0 0 0 1.3147 3.1704 0.2114 C 0 0 0 0 0 0 1.3388 1.8161 -0.2029 C 0 0 0 0 0 0 0.1733 1.2489 -0.7717 C 0 0 0 0 0 0 -0.9983 2.0152 -0.9263 C 0 0 0 0 0 0 -0.9827 3.3505 -0.5027 C 0 0 0 0 0 0 -2.0153 4.2649 -0.5660 O 0 0 0 0 0 0 2.5613 1.0088 -0.0414 C 0 0 0 0 0 0 3.8262 1.5367 -0.3845 C 0 0 0 0 0 0 4.9971 0.7679 -0.2309 C 0 0 0 0 0 0 4.9184 -0.5458 0.2719 C 0 0 0 0 0 0 3.6631 -1.0835 0.6183 C 0 0 0 0 0 0 2.4958 -0.3100 0.4612 C 0 0 0 0 0 0 6.1255 -1.3413 0.4324 C 0 0 0 0 0 0 7.0854 -1.9733 0.5600 N 0 0 0 0 0 0 -2.2606 9.9028 -2.7723 H 0 0 0 0 0 0 -3.5079 10.5247 -3.8362 H 0 0 0 0 0 0 -3.6177 10.8156 -2.1075 H 0 0 0 0 0 0 -5.9179 9.9523 -3.2738 H 0 0 0 0 0 0 -6.0931 8.2156 -3.4431 H 0 0 0 0 0 0 -6.1061 9.8213 -0.8774 H 0 0 0 0 0 0 -7.2159 8.5373 -1.3532 H 0 0 0 0 0 0 -5.5278 6.8431 -1.0406 H 0 0 0 0 0 0 -5.1949 7.9197 0.3164 H 0 0 0 0 0 0 -2.0556 7.2989 -1.9626 H 0 0 0 0 0 0 -3.3905 6.1720 -1.9293 H 0 0 0 0 0 0 -3.3590 6.2707 0.6106 H 0 0 0 0 0 0 -2.0355 7.4071 0.5398 H 0 0 0 0 0 0 0.4037 6.0659 0.8233 H 0 0 0 0 0 0 2.1976 3.6016 0.6582 H 0 0 0 0 0 0 0.1824 0.2178 -1.0990 H 0 0 0 0 0 0 -1.8885 1.5855 -1.3589 H 0 0 0 0 0 0 3.9029 2.5386 -0.7809 H 0 0 0 0 0 0 5.9557 1.1877 -0.5023 H 0 0 0 0 0 0 3.5927 -2.0898 1.0074 H 0 0 0 0 0 0 1.5423 -0.7344 0.7406 H 0 0 0 0 0 0 -3.8927 8.1557 -1.3744 N 0 3 1 0 0 0 -3.4805 8.8854 -0.8094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 47 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 3 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03818809 > 2_R_47_4_1_3 > 47_S_2_7_6_48 > 59.1719 > 5.14226e-05 > 1 > 2_R_47_4_1_3 > 47_S_2_7_6_48 > 2_R_47_4_1_3 > 47_S_2_7_6_48 > ZINC03818809-1744 $$$$ ZINC03818939 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.8631 7.0065 -3.2922 C 0 0 0 0 0 0 -1.4616 6.7805 -1.8263 C 0 0 0 0 0 0 -2.5207 6.0152 -1.0021 C 0 0 1 0 0 0 -2.6652 5.0582 -1.5088 H 0 0 0 0 0 0 -2.0642 5.7258 0.4683 C 0 0 1 0 0 0 -1.1904 6.3309 0.7198 H 0 0 0 0 0 0 -3.2048 6.1196 1.4401 C 0 0 0 0 0 0 -4.5095 5.3965 1.0197 C 0 0 0 0 0 0 -4.8832 5.7813 -0.4377 C 0 0 0 0 0 0 -3.8242 7.9596 -0.1882 C 0 0 0 0 0 0 -3.4390 7.6388 1.2812 C 0 0 0 0 0 0 -1.7750 4.3468 0.6442 O 0 0 0 0 0 0 -0.5347 3.8962 0.4231 C 0 0 0 0 0 0 0.3911 4.6112 0.0514 O 0 0 0 0 0 0 -0.5253 2.5372 0.6696 N 0 0 0 0 0 0 0.5288 1.5950 0.5111 C 0 0 0 0 0 0 1.8637 1.9670 0.2162 C 0 0 0 0 0 0 2.8582 0.9845 0.0575 C 0 0 0 0 0 0 2.5313 -0.3756 0.1923 C 0 0 0 0 0 0 1.2092 -0.7499 0.4923 C 0 0 0 0 0 0 0.2005 0.2220 0.6610 C 0 0 0 0 0 0 -1.1680 -0.2197 0.9828 C 0 0 0 0 0 0 -1.7226 0.0231 2.2587 C 0 0 0 0 0 0 -3.0325 -0.3942 2.5649 C 0 0 0 0 0 0 -3.8022 -1.0627 1.5943 C 0 0 0 0 0 0 -3.2578 -1.3148 0.3209 C 0 0 0 0 0 0 -1.9470 -0.8961 0.0198 C 0 0 0 0 0 0 -2.0894 6.0651 -3.7956 H 0 0 0 0 0 0 -2.7257 7.6650 -3.3926 H 0 0 0 0 0 0 -1.0429 7.4712 -3.8424 H 0 0 0 0 0 0 -1.2054 7.7329 -1.3610 H 0 0 0 0 0 0 -0.5326 6.2071 -1.8217 H 0 0 0 0 0 0 -2.9356 5.8770 2.4697 H 0 0 0 0 0 0 -4.3891 4.3147 1.1046 H 0 0 0 0 0 0 -5.3225 5.6581 1.6992 H 0 0 0 0 0 0 -5.8643 6.2599 -0.4651 H 0 0 0 0 0 0 -4.9667 4.8873 -1.0592 H 0 0 0 0 0 0 -4.8054 8.4375 -0.2224 H 0 0 0 0 0 0 -3.1318 8.6835 -0.6202 H 0 0 0 0 0 0 -4.2240 7.9751 1.9610 H 0 0 0 0 0 0 -2.5409 8.1915 1.5641 H 0 0 0 0 0 0 -1.4117 2.1474 0.9527 H 0 0 0 0 0 0 2.1599 2.9985 0.1075 H 0 0 0 0 0 0 3.8742 1.2760 -0.1677 H 0 0 0 0 0 0 3.2943 -1.1315 0.0707 H 0 0 0 0 0 0 0.9663 -1.7973 0.6022 H 0 0 0 0 0 0 -1.1304 0.5223 3.0129 H 0 0 0 0 0 0 -3.4415 -0.2150 3.5491 H 0 0 0 0 0 0 -4.8032 -1.3954 1.8306 H 0 0 0 0 0 0 -3.8412 -1.8395 -0.4223 H 0 0 0 0 0 0 -1.5328 -1.0988 -0.9579 H 0 0 0 0 0 0 -3.8511 6.7029 -0.9950 N 0 3 0 0 0 0 -4.0986 6.9267 -1.9505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 52 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 52 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03818939 > 3_S_52_5_2_4 > 5_R_12_3_7_6 > 68.2453 > 0.00010668 > 1 > 3_S_52_5_2_4 > 5_R_12_3_7_6 > 3_S_52_5_2_4 > 5_R_12_3_7_6 > ZINC03818939-1745 $$$$ ZINC03818940 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.3694 1.8376 -1.7199 C 0 0 0 0 0 0 2.1124 1.2024 -1.0860 C 0 0 1 0 0 0 2.4611 0.2641 -0.6493 H 0 0 0 0 0 0 1.4419 2.0099 0.0813 C 0 0 2 0 0 0 1.6307 1.4951 1.0257 H 0 0 0 0 0 0 -0.0927 2.0327 -0.1435 C 0 0 0 0 0 0 -0.3927 2.7426 -1.4865 C 0 0 0 0 0 0 0.3798 2.0408 -2.6342 C 0 0 0 0 0 0 0.0873 -0.0998 -1.5082 C 0 0 0 0 0 0 -0.5810 0.5703 -0.2753 C 0 0 0 0 0 0 1.8964 3.3552 0.1532 O 0 0 0 0 0 0 2.8646 3.6859 1.0170 C 0 0 0 0 0 0 3.4360 2.8771 1.7428 O 0 0 0 0 0 0 3.0895 5.0422 0.9047 N 0 0 0 0 0 0 4.0718 5.8481 1.5386 C 0 0 0 0 0 0 4.8272 5.4189 2.6564 C 0 0 0 0 0 0 5.7767 6.2768 3.2414 C 0 0 0 0 0 0 5.9762 7.5675 2.7202 C 0 0 0 0 0 0 5.2243 8.0050 1.6141 C 0 0 0 0 0 0 4.2671 7.1516 1.0185 C 0 0 0 0 0 0 3.2931 7.6686 -0.3865 S 0 0 0 0 0 0 3.7778 9.3416 -0.6612 C 0 0 0 0 0 0 3.1003 10.3857 -0.0016 C 0 0 0 0 0 0 3.4923 11.7217 -0.2165 C 0 0 0 0 0 0 4.5575 12.0115 -1.0922 C 0 0 0 0 0 0 5.2304 10.9658 -1.7551 C 0 0 0 0 0 0 4.8394 9.6293 -1.5413 C 0 0 0 0 0 0 3.1784 2.8266 -2.1382 H 0 0 0 0 0 0 4.1601 1.9545 -0.9765 H 0 0 0 0 0 0 3.7800 1.2134 -2.5145 H 0 0 0 0 0 0 -0.5955 2.5355 0.6846 H 0 0 0 0 0 0 -1.4654 2.7264 -1.6872 H 0 0 0 0 0 0 -0.1185 3.7982 -1.4380 H 0 0 0 0 0 0 1.0898 2.7298 -3.0940 H 0 0 0 0 0 0 -0.3100 1.7523 -3.4298 H 0 0 0 0 0 0 0.5685 -1.0369 -1.2206 H 0 0 0 0 0 0 -0.6670 -0.3648 -2.2520 H 0 0 0 0 0 0 -0.3430 0.0134 0.6331 H 0 0 0 0 0 0 -1.6679 0.5370 -0.3705 H 0 0 0 0 0 0 2.5348 5.5215 0.2102 H 0 0 0 0 0 0 4.6946 4.4403 3.0914 H 0 0 0 0 0 0 6.3510 5.9442 4.0945 H 0 0 0 0 0 0 6.7055 8.2257 3.1712 H 0 0 0 0 0 0 5.4041 9.0021 1.2439 H 0 0 0 0 0 0 2.2845 10.1640 0.6708 H 0 0 0 0 0 0 2.9759 12.5246 0.2900 H 0 0 0 0 0 0 4.8576 13.0371 -1.2569 H 0 0 0 0 0 0 6.0459 11.1897 -2.4278 H 0 0 0 0 0 0 5.3562 8.8279 -2.0486 H 0 0 0 0 0 0 1.0850 0.8328 -2.1108 N 0 3 0 0 0 0 1.5435 0.3613 -2.8801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 50 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 11 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 50 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03818940 > 2_S_50_4_1_3 > 4_S_11_2_6_5 > 55.7574 > 9.78137e-05 > 1 > 2_S_50_4_1_3 > 4_S_11_2_6_5 > 2_S_50_4_1_3 > 4_S_11_2_6_5 > ZINC03818940-1746 $$$$ ZINC03819335 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.9128 -7.0026 -6.0237 C 0 0 0 0 0 0 1.2240 -6.1009 -4.9864 C 0 0 0 0 0 0 0.4971 -6.1091 -3.7771 C 0 0 0 0 0 0 -0.5544 -7.0484 -3.6196 C 0 0 0 0 0 0 -0.8626 -7.9498 -4.6589 C 0 0 0 0 0 0 -0.1390 -7.9274 -5.8662 C 0 0 0 0 0 0 -0.4748 -8.8376 -6.8806 N 0 0 0 0 0 0 -0.8080 -10.1877 -6.8525 C 0 0 0 0 0 0 -1.0574 -10.5313 -8.1632 C 0 0 0 0 0 0 -0.8942 -9.4105 -8.9781 N 0 0 0 0 0 0 -0.5498 -8.4340 -8.1556 C 0 0 0 0 0 0 0.8749 -5.1862 -2.8237 O 0 0 0 0 0 0 0.2082 -5.1572 -1.5656 C 0 0 2 0 0 0 0.0972 -6.1550 -1.1376 H 0 0 0 0 0 0 -1.1052 -4.3739 -1.6678 C 0 0 0 0 0 0 -0.7058 -2.8977 -1.5139 C 0 0 0 0 0 0 1.0542 -4.2626 -0.6610 C 0 0 0 0 0 0 1.0737 -1.8299 -0.0955 C 0 0 0 0 0 0 0.9537 -0.4578 -0.7294 C 0 0 0 0 0 0 2.0084 0.0427 -1.5401 C 0 0 0 0 0 0 1.9042 1.3108 -2.1566 C 0 0 0 0 0 0 0.7324 2.0514 -1.9391 C 0 0 0 0 0 0 -0.2896 1.5720 -1.1483 C 0 0 0 0 0 0 -0.2135 0.3187 -0.5220 C 0 0 0 0 0 0 -1.2962 2.4788 -1.1049 O 0 0 0 0 0 0 -0.8667 3.5683 -1.8840 C 0 0 0 0 0 0 0.4007 3.2761 -2.4165 O 0 0 0 0 0 0 1.4857 -6.9951 -6.9393 H 0 0 0 0 0 0 2.0360 -5.4021 -5.1272 H 0 0 0 0 0 0 -1.1491 -7.1095 -2.7216 H 0 0 0 0 0 0 -1.6650 -8.6639 -4.5457 H 0 0 0 0 0 0 -0.8377 -10.7909 -5.9553 H 0 0 0 0 0 0 -1.3431 -11.4869 -8.5803 H 0 0 0 0 0 0 -0.3644 -7.4254 -8.4995 H 0 0 0 0 0 0 -1.7620 -4.6605 -0.8447 H 0 0 0 0 0 0 -1.6500 -4.5644 -2.5935 H 0 0 0 0 0 0 -1.3638 -2.4052 -0.7956 H 0 0 0 0 0 0 -0.7932 -2.3597 -2.4597 H 0 0 0 0 0 0 2.1230 -4.4661 -0.7497 H 0 0 0 0 0 0 0.7694 -4.4213 0.3812 H 0 0 0 0 0 0 2.1044 -1.9711 0.2359 H 0 0 0 0 0 0 0.4482 -1.8943 0.7972 H 0 0 0 0 0 0 2.9122 -0.5308 -1.6924 H 0 0 0 0 0 0 2.6985 1.7090 -2.7724 H 0 0 0 0 0 0 -1.0311 -0.0188 0.0986 H 0 0 0 0 0 0 -0.8041 4.4630 -1.2623 H 0 0 0 0 0 0 -1.5746 3.7467 -2.6948 H 0 0 0 0 0 0 0.7106 -2.8852 -1.0712 N 0 3 2 0 0 0 1.2538 -2.7008 -1.9057 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 48 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03819335 > 13_R_12_17_15_14 > 48_S_17_18_16_49 > 60.1921 > 0.000148568 > 1 > 13_R_12_17_15_14 > 48_S_17_18_16_49 > 13_R_12_17_15_14 > 48_S_17_18_16_49 > ZINC03819335-1747 $$$$ ZINC03819335 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 0.9702 -7.1773 -5.9802 C 0 0 0 0 0 0 1.2196 -6.2152 -4.9813 C 0 0 0 0 0 0 0.3940 -6.1156 -3.8425 C 0 0 0 0 0 0 -0.7085 -7.0000 -3.7264 C 0 0 0 0 0 0 -0.9606 -7.9649 -4.7242 C 0 0 0 0 0 0 -0.1218 -8.0623 -5.8561 C 0 0 0 0 0 0 -0.3700 -9.0414 -6.8499 N 0 0 0 0 0 0 -0.6823 -10.3605 -6.6090 C 0 0 0 0 0 0 -0.8428 -10.9713 -7.8273 C 0 0 0 0 0 0 -0.3368 -8.8377 -8.1784 C 0 0 0 0 0 0 0.7318 -5.1492 -2.9155 O 0 0 0 0 0 0 0.0448 -5.0953 -1.6683 C 0 0 2 0 0 0 -0.1198 -6.0899 -1.2500 H 0 0 0 0 0 0 -1.2330 -4.2596 -1.7938 C 0 0 0 0 0 0 -0.7874 -2.8025 -1.5864 C 0 0 0 0 0 0 0.9065 -4.2482 -0.7313 C 0 0 0 0 0 0 0.9848 -1.8344 -0.0906 C 0 0 0 0 0 0 0.9331 -0.4429 -0.6904 C 0 0 0 0 0 0 2.0341 0.0446 -1.4455 C 0 0 0 0 0 0 1.9942 1.3316 -2.0296 C 0 0 0 0 0 0 0.8388 2.1039 -1.8365 C 0 0 0 0 0 0 -0.2279 1.6372 -1.0991 C 0 0 0 0 0 0 -0.2162 0.3657 -0.5059 C 0 0 0 0 0 0 -1.2058 2.5752 -1.0680 O 0 0 0 0 0 0 -0.7071 3.6753 -1.7893 C 0 0 0 0 0 0 0.5653 3.3514 -2.2908 O 0 0 0 0 0 0 1.6395 -7.2353 -6.8271 H 0 0 0 0 0 0 2.0674 -5.5521 -5.0868 H 0 0 0 0 0 0 -1.3833 -6.9647 -2.8841 H 0 0 0 0 0 0 -1.8101 -8.6244 -4.6132 H 0 0 0 0 0 0 -0.7585 -10.7704 -5.6082 H 0 0 0 0 0 0 -1.0878 -11.9972 -8.0811 H 0 0 0 0 0 0 -0.1247 -7.9036 -8.6745 H 0 0 0 0 0 0 -1.9290 -4.5415 -1.0019 H 0 0 0 0 0 0 -1.7493 -4.4074 -2.7432 H 0 0 0 0 0 0 -1.4467 -2.3090 -0.8697 H 0 0 0 0 0 0 -0.8333 -2.2334 -2.5167 H 0 0 0 0 0 0 1.9693 -4.4849 -0.8075 H 0 0 0 0 0 0 0.6004 -4.4221 0.3026 H 0 0 0 0 0 0 1.9989 -2.0205 0.2688 H 0 0 0 0 0 0 0.3295 -1.8997 0.7804 H 0 0 0 0 0 0 2.9259 -0.5523 -1.5770 H 0 0 0 0 0 0 2.8250 1.7216 -2.6010 H 0 0 0 0 0 0 -1.0671 0.0402 0.0751 H 0 0 0 0 0 0 -0.6296 4.5419 -1.1303 H 0 0 0 0 0 0 -1.3793 3.9152 -2.6144 H 0 0 0 0 0 0 0.6165 -2.8488 -1.1078 N 0 3 2 0 0 0 1.1886 -2.6527 -1.9198 H 0 0 0 0 0 0 -0.6244 -10.0044 -8.7719 N 0 3 0 0 0 0 -0.6727 -10.1526 -9.7767 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 49 1 0 0 0 10 33 1 0 0 0 10 49 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 47 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03819335 > 12_R_11_16_14_13 > 47_S_16_17_15_48 > 128.724 > 0.000114975 > 1 > 12_R_11_16_14_13 > 47_S_16_17_15_48 > 12_R_11_16_14_13 > 47_S_16_17_15_48 > ZINC03819335-1748 $$$$ ZINC03819336 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 3.1695 -2.3996 2.6117 C 0 0 0 0 0 0 1.8398 -2.7043 2.2591 C 0 0 0 0 0 0 1.2399 -2.1170 1.1255 C 0 0 0 0 0 0 2.0000 -1.2136 0.3396 C 0 0 0 0 0 0 3.3299 -0.9097 0.6959 C 0 0 0 0 0 0 3.9177 -1.4953 1.8367 C 0 0 0 0 0 0 5.2448 -1.2095 2.1957 N 0 0 0 0 0 0 6.2887 -2.0174 2.6333 C 0 0 0 0 0 0 7.3493 -1.1638 2.8444 C 0 0 0 0 0 0 6.9599 0.1447 2.5548 N 0 0 0 0 0 0 5.6948 0.0519 2.1815 C 0 0 0 0 0 0 -0.0633 -2.4758 0.8604 O 0 0 0 0 0 0 -0.7266 -1.8968 -0.2528 C 0 0 0 0 0 0 -2.1735 -2.4514 -0.2670 C 0 0 1 0 0 0 -2.1079 -3.5387 -0.3431 H 0 0 0 0 0 0 -2.9387 -2.1128 1.0254 C 0 0 0 0 0 0 -4.3967 -2.0223 0.5933 C 0 0 0 0 0 0 -4.2910 -1.4325 -0.8091 C 0 0 0 0 0 0 -2.4613 -1.2286 -2.5030 C 0 0 0 0 0 0 -3.4437 -1.0698 -3.6474 C 0 0 0 0 0 0 -4.1713 0.1413 -3.8045 C 0 0 0 0 0 0 -5.1031 0.2912 -4.8571 C 0 0 0 0 0 0 -5.2800 -0.7890 -5.7350 C 0 0 0 0 0 0 -4.5720 -1.9625 -5.5891 C 0 0 0 0 0 0 -3.6402 -2.1401 -4.5553 C 0 0 0 0 0 0 -4.9299 -2.8350 -6.5627 O 0 0 0 0 0 0 -5.8854 -2.1648 -7.3481 C 0 0 0 0 0 0 -6.1051 -0.8869 -6.8061 O 0 0 0 0 0 0 3.6238 -2.8499 3.4818 H 0 0 0 0 0 0 1.2795 -3.3976 2.8702 H 0 0 0 0 0 0 1.6023 -0.7385 -0.5432 H 0 0 0 0 0 0 3.9127 -0.2331 0.0886 H 0 0 0 0 0 0 6.2200 -3.0900 2.7545 H 0 0 0 0 0 0 8.3518 -1.3851 3.1831 H 0 0 0 0 0 0 5.1074 0.9171 1.9056 H 0 0 0 0 0 0 -0.7309 -0.8085 -0.1684 H 0 0 0 0 0 0 -0.1929 -2.1747 -1.1626 H 0 0 0 0 0 0 -2.7788 -2.8505 1.8143 H 0 0 0 0 0 0 -2.6184 -1.1466 1.4208 H 0 0 0 0 0 0 -5.0026 -1.4126 1.2665 H 0 0 0 0 0 0 -4.8428 -3.0181 0.5565 H 0 0 0 0 0 0 -4.1913 -0.3475 -0.7372 H 0 0 0 0 0 0 -5.1750 -1.6439 -1.4142 H 0 0 0 0 0 0 -2.1403 -0.2466 -2.1502 H 0 0 0 0 0 0 -1.5798 -1.7339 -2.9001 H 0 0 0 0 0 0 -4.0233 0.9706 -3.1268 H 0 0 0 0 0 0 -5.6629 1.2061 -4.9928 H 0 0 0 0 0 0 -3.0988 -3.0724 -4.4816 H 0 0 0 0 0 0 -6.8204 -2.7271 -7.3550 H 0 0 0 0 0 0 -5.5195 -2.0696 -8.3718 H 0 0 0 0 0 0 -3.0603 -2.0197 -1.3952 N 0 3 1 0 0 0 -3.3724 -2.8780 -1.8311 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 51 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03819336 > 14_R_51_13_16_15 > 51_S_14_19_18_52 > 77.709 > 7.16827e-05 > 1 > 14_R_51_13_16_15 > 51_S_14_19_18_52 > 14_R_51_13_16_15 > 51_S_14_19_18_52 > ZINC03819336-1749 $$$$ ZINC03819336 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 3.2203 -2.3457 2.5126 C 0 0 0 0 0 0 1.8772 -2.6141 2.1861 C 0 0 0 0 0 0 1.2577 -1.9900 1.0848 C 0 0 0 0 0 0 2.0122 -1.0754 0.3073 C 0 0 0 0 0 0 3.3580 -0.8015 0.6341 C 0 0 0 0 0 0 3.9700 -1.4367 1.7376 C 0 0 0 0 0 0 5.3223 -1.1769 2.0665 N 0 0 0 0 0 0 6.2705 -2.1361 2.3413 C 0 0 0 0 0 0 7.4440 -1.4817 2.6195 C 0 0 0 0 0 0 5.8872 0.0380 2.1715 C 0 0 0 0 0 0 -0.0578 -2.3271 0.8492 O 0 0 0 0 0 0 -0.7367 -1.7740 -0.2688 C 0 0 0 0 0 0 -2.1750 -2.3557 -0.2587 C 0 0 1 0 0 0 -2.0881 -3.4430 -0.3084 H 0 0 0 0 0 0 -2.9383 -2.0057 1.0311 C 0 0 0 0 0 0 -4.4033 -1.9996 0.6135 C 0 0 0 0 0 0 -4.3418 -1.4449 -0.8060 C 0 0 0 0 0 0 -2.5267 -1.1637 -2.5027 C 0 0 0 0 0 0 -3.5146 -1.0657 -3.6489 C 0 0 0 0 0 0 -4.3060 0.1035 -3.8155 C 0 0 0 0 0 0 -5.2428 0.1955 -4.8703 C 0 0 0 0 0 0 -5.3601 -0.8988 -5.7405 C 0 0 0 0 0 0 -4.5906 -2.0315 -5.5854 C 0 0 0 0 0 0 -3.6522 -2.1515 -4.5492 C 0 0 0 0 0 0 -4.8996 -2.9291 -6.5528 O 0 0 0 0 0 0 -5.8919 -2.3185 -7.3418 C 0 0 0 0 0 0 -6.1772 -1.0486 -6.8116 O 0 0 0 0 0 0 3.6607 -2.8393 3.3679 H 0 0 0 0 0 0 1.3135 -3.3116 2.7910 H 0 0 0 0 0 0 1.5881 -0.5710 -0.5477 H 0 0 0 0 0 0 3.9171 -0.1114 0.0180 H 0 0 0 0 0 0 6.0510 -3.1978 2.3164 H 0 0 0 0 0 0 8.4247 -1.8631 2.8830 H 0 0 0 0 0 0 5.3920 0.9850 2.0255 H 0 0 0 0 0 0 -0.7565 -0.6850 -0.2007 H 0 0 0 0 0 0 -0.2061 -2.0578 -1.1785 H 0 0 0 0 0 0 -2.7364 -2.7069 1.8434 H 0 0 0 0 0 0 -2.6592 -1.0119 1.3869 H 0 0 0 0 0 0 -5.0327 -1.4024 1.2762 H 0 0 0 0 0 0 -4.8000 -3.0168 0.6090 H 0 0 0 0 0 0 -4.3055 -0.3543 -0.7641 H 0 0 0 0 0 0 -5.2170 -1.7228 -1.3970 H 0 0 0 0 0 0 -2.2579 -0.1639 -2.1566 H 0 0 0 0 0 0 -1.6201 -1.6248 -2.8966 H 0 0 0 0 0 0 -4.2054 0.9446 -3.1438 H 0 0 0 0 0 0 -5.8518 1.0774 -5.0135 H 0 0 0 0 0 0 -3.0631 -3.0537 -4.4685 H 0 0 0 0 0 0 -6.7962 -2.9293 -7.3395 H 0 0 0 0 0 0 -5.5358 -2.2148 -8.3682 H 0 0 0 0 0 0 -3.0839 -1.9765 -1.3892 N 0 3 1 0 0 0 -3.3563 -2.8512 -1.8197 H 0 0 0 0 0 0 7.1719 -0.1441 2.5075 N 0 3 0 0 0 0 7.8467 0.6002 2.6634 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 52 1 0 0 0 10 34 1 0 0 0 10 52 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 50 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03819336 > 13_R_50_12_15_14 > 50_S_13_18_17_51 > 145.701 > 0.000105352 > 1 > 13_R_50_12_15_14 > 50_S_13_18_17_51 > 13_R_50_12_15_14 > 50_S_13_18_17_51 > ZINC03819336-1750 $$$$ ZINC03819338 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 2.7626 10.8982 -3.9969 C 0 0 0 0 0 0 3.0504 9.7769 -3.1921 C 0 0 0 0 0 0 3.9742 9.8841 -2.1208 C 0 0 0 0 0 0 4.5916 11.1296 -1.8801 C 0 0 0 0 0 0 4.3030 12.2483 -2.6866 C 0 0 0 0 0 0 3.3821 12.1397 -3.7439 C 0 0 0 0 0 0 3.1147 13.2609 -4.5461 N 0 0 0 0 0 0 3.9406 14.2386 -5.0900 C 0 0 0 0 0 0 3.1001 15.0906 -5.7724 C 0 0 0 0 0 0 1.7820 14.6519 -5.6387 N 0 0 0 0 0 0 1.8565 13.5633 -4.8916 C 0 0 0 0 0 0 4.3227 8.8543 -1.2717 O 0 0 0 0 0 0 3.8379 7.5366 -1.4947 C 0 0 1 0 0 0 2.7666 7.5441 -1.7007 H 0 0 0 0 0 0 4.6146 6.8586 -2.6385 C 0 0 0 0 0 0 4.2316 5.3747 -2.7413 C 0 0 0 0 0 0 4.4422 4.6468 -1.4009 C 0 0 0 0 0 0 4.0667 6.7627 -0.1794 C 0 0 0 0 0 0 3.8062 4.6090 1.0027 C 0 0 0 0 0 0 3.0481 3.2961 0.9642 C 0 0 0 0 0 0 3.7497 2.0669 0.8326 C 0 0 0 0 0 0 3.0498 0.8398 0.7762 C 0 0 0 0 0 0 1.6496 0.8794 0.8576 C 0 0 0 0 0 0 0.9666 2.0689 0.9930 C 0 0 0 0 0 0 1.6339 3.3018 1.0533 C 0 0 0 0 0 0 -0.3658 1.8260 1.0494 O 0 0 0 0 0 0 -0.5059 0.4287 0.9666 C 0 0 0 0 0 0 0.7673 -0.1493 0.8260 O 0 0 0 0 0 0 2.0713 10.8098 -4.8218 H 0 0 0 0 0 0 2.5451 8.8556 -3.4336 H 0 0 0 0 0 0 5.2975 11.2356 -1.0688 H 0 0 0 0 0 0 4.7784 13.1992 -2.4971 H 0 0 0 0 0 0 5.0155 14.2638 -4.9714 H 0 0 0 0 0 0 3.3369 15.9795 -6.3404 H 0 0 0 0 0 0 0.9805 12.9999 -4.6001 H 0 0 0 0 0 0 4.4262 7.3565 -3.5900 H 0 0 0 0 0 0 5.6872 6.9504 -2.4585 H 0 0 0 0 0 0 3.1912 5.2819 -3.0580 H 0 0 0 0 0 0 4.8269 4.8940 -3.5199 H 0 0 0 0 0 0 5.5069 4.6064 -1.1613 H 0 0 0 0 0 0 4.1095 3.6129 -1.5085 H 0 0 0 0 0 0 3.4783 7.2313 0.6117 H 0 0 0 0 0 0 5.1131 6.8481 0.1211 H 0 0 0 0 0 0 3.3776 5.2150 1.8035 H 0 0 0 0 0 0 4.8518 4.4425 1.2697 H 0 0 0 0 0 0 4.8295 2.0476 0.7791 H 0 0 0 0 0 0 3.5679 -0.1041 0.6795 H 0 0 0 0 0 0 1.0631 4.2113 1.1736 H 0 0 0 0 0 0 -0.9795 0.0519 1.8748 H 0 0 0 0 0 0 -1.1256 0.1677 0.1073 H 0 0 0 0 0 0 3.7029 5.3222 -0.2968 N 0 3 2 0 0 0 2.7218 5.2776 -0.5385 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 51 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03819338 > 13_S_12_18_15_14 > 51_S_18_19_17_52 > 58.438 > 7.34403e-05 > 1 > 13_S_12_18_15_14 > 51_S_18_19_17_52 > 13_S_12_18_15_14 > 51_S_18_19_17_52 > ZINC03819338-1751 $$$$ ZINC03819338 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 2.6820 10.8770 -4.0588 C 0 0 0 0 0 0 2.9489 9.7663 -3.2297 C 0 0 0 0 0 0 3.8544 9.8807 -2.1443 C 0 0 0 0 0 0 4.4731 11.1256 -1.9112 C 0 0 0 0 0 0 4.2118 12.2351 -2.7379 C 0 0 0 0 0 0 3.3133 12.1175 -3.8184 C 0 0 0 0 0 0 3.0577 13.2348 -4.6496 N 0 0 0 0 0 0 4.0189 14.0588 -5.1900 C 0 0 0 0 0 0 3.3678 15.0201 -5.9212 C 0 0 0 0 0 0 1.8449 13.6701 -5.0313 C 0 0 0 0 0 0 4.1832 8.8644 -1.2699 O 0 0 0 0 0 0 3.7407 7.5312 -1.4946 C 0 0 1 0 0 0 2.6744 7.5081 -1.7239 H 0 0 0 0 0 0 4.5600 6.8697 -2.6181 C 0 0 0 0 0 0 4.2326 5.3716 -2.7129 C 0 0 0 0 0 0 4.4500 4.6628 -1.3634 C 0 0 0 0 0 0 3.9690 6.7735 -0.1678 C 0 0 0 0 0 0 3.7800 4.6181 1.0294 C 0 0 0 0 0 0 3.0586 3.2849 0.9926 C 0 0 0 0 0 0 3.7947 2.0745 0.8754 C 0 0 0 0 0 0 3.1289 0.8285 0.8206 C 0 0 0 0 0 0 1.7275 0.8303 0.8893 C 0 0 0 0 0 0 1.0111 2.0014 1.0108 C 0 0 0 0 0 0 1.6439 3.2524 1.0691 C 0 0 0 0 0 0 -0.3147 1.7226 1.0572 O 0 0 0 0 0 0 -0.4154 0.3206 0.9895 C 0 0 0 0 0 0 0.8740 -0.2223 0.8571 O 0 0 0 0 0 0 1.9988 10.7595 -4.8881 H 0 0 0 0 0 0 2.4435 8.8400 -3.4561 H 0 0 0 0 0 0 5.1612 11.2324 -1.0835 H 0 0 0 0 0 0 4.7016 13.1750 -2.5244 H 0 0 0 0 0 0 5.0795 13.9053 -5.0242 H 0 0 0 0 0 0 3.7515 15.8528 -6.5010 H 0 0 0 0 0 0 0.8970 13.2351 -4.7563 H 0 0 0 0 0 0 4.3702 7.3520 -3.5772 H 0 0 0 0 0 0 5.6255 7.0003 -2.4204 H 0 0 0 0 0 0 3.2013 5.2370 -3.0438 H 0 0 0 0 0 0 4.8570 4.9058 -3.4777 H 0 0 0 0 0 0 5.5115 4.6655 -1.1064 H 0 0 0 0 0 0 4.1597 3.6156 -1.4667 H 0 0 0 0 0 0 3.3464 7.2238 0.6075 H 0 0 0 0 0 0 5.0045 6.9016 0.1547 H 0 0 0 0 0 0 3.3270 5.2167 1.8223 H 0 0 0 0 0 0 4.8273 4.4826 1.3075 H 0 0 0 0 0 0 4.8751 2.0833 0.8331 H 0 0 0 0 0 0 3.6732 -0.1019 0.7360 H 0 0 0 0 0 0 1.0472 4.1461 1.1800 H 0 0 0 0 0 0 -0.8787 -0.0598 1.9016 H 0 0 0 0 0 0 -1.0263 0.0315 0.1331 H 0 0 0 0 0 0 3.6671 5.3174 -0.2773 N 0 3 2 0 0 0 2.6924 5.2266 -0.5309 H 0 0 0 0 0 0 2.0302 14.7520 -5.8006 N 0 3 0 0 0 0 1.2878 15.2993 -6.2283 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 52 1 0 0 0 10 34 1 0 0 0 10 52 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03819338 > 12_S_11_17_14_13 > 50_S_17_18_16_51 > 126.242 > 8.59497e-05 > 1 > 12_S_11_17_14_13 > 50_S_17_18_16_51 > 12_S_11_17_14_13 > 50_S_17_18_16_51 > ZINC03819338-1752 $$$$ ZINC03819339 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -1.5731 -2.0760 -2.3871 C 0 0 0 0 0 0 -2.5996 -2.9311 -2.8324 C 0 0 0 0 0 0 -2.4077 -4.3249 -2.8488 C 0 0 0 0 0 0 -1.1739 -4.8631 -2.4304 C 0 0 0 0 0 0 -0.1445 -4.0108 -1.9855 C 0 0 0 0 0 0 -0.3375 -2.6135 -1.9583 C 0 0 0 0 0 0 0.6729 -1.8357 -1.5227 N 0 0 0 0 0 0 0.6771 -0.3923 -1.3335 C 0 0 1 0 0 0 0.1565 0.0551 -2.1823 H 0 0 0 0 0 0 -0.0573 -0.0047 -0.0391 C 0 0 0 0 0 0 -0.0166 1.5157 0.1586 C 0 0 0 0 0 0 1.4270 2.0462 0.1244 C 0 0 0 0 0 0 2.1159 0.1664 -1.3192 C 0 0 0 0 0 0 3.4771 2.2261 -1.2747 C 0 0 0 0 0 0 3.4050 3.7237 -1.5032 C 0 0 0 0 0 0 3.7057 4.6253 -0.4462 C 0 0 0 0 0 0 3.6228 6.0225 -0.6451 C 0 0 0 0 0 0 3.2395 6.4826 -1.9140 C 0 0 0 0 0 0 2.9546 5.6113 -2.9432 C 0 0 0 0 0 0 3.0294 4.2201 -2.7763 C 0 0 0 0 0 0 2.6151 6.3116 -4.0530 O 0 0 0 0 0 0 2.7133 7.6689 -3.6965 C 0 0 0 0 0 0 3.0890 7.7589 -2.3453 O 0 0 0 0 0 0 -3.4476 -5.1511 -3.3058 N 0 0 0 0 0 0 -4.3243 -5.0427 -4.3800 C 0 0 0 0 0 0 -5.1365 -6.1530 -4.3039 C 0 0 0 0 0 0 -4.7743 -6.9208 -3.1965 N 0 0 0 0 0 0 -3.7657 -6.2697 -2.6414 C 0 0 0 0 0 0 -1.7648 -1.0148 -2.3826 H 0 0 0 0 0 0 -3.5470 -2.5282 -3.1573 H 0 0 0 0 0 0 -1.0176 -5.9309 -2.4622 H 0 0 0 0 0 0 0.7900 -4.4522 -1.6712 H 0 0 0 0 0 0 1.4815 -2.3473 -1.1883 H 0 0 0 0 0 0 0.3995 -0.5008 0.8195 H 0 0 0 0 0 0 -1.0950 -0.3418 -0.0658 H 0 0 0 0 0 0 -0.6141 2.0037 -0.6137 H 0 0 0 0 0 0 -0.4858 1.7759 1.1094 H 0 0 0 0 0 0 1.3995 3.1333 0.2145 H 0 0 0 0 0 0 1.9816 1.6762 0.9891 H 0 0 0 0 0 0 2.7010 -0.3031 -0.5256 H 0 0 0 0 0 0 2.6048 -0.0829 -2.2632 H 0 0 0 0 0 0 4.0883 1.9999 -0.3986 H 0 0 0 0 0 0 3.9921 1.7866 -2.1313 H 0 0 0 0 0 0 4.0078 4.2606 0.5259 H 0 0 0 0 0 0 3.8507 6.7223 0.1469 H 0 0 0 0 0 0 2.8103 3.5715 -3.6123 H 0 0 0 0 0 0 1.7515 8.1623 -3.8446 H 0 0 0 0 0 0 3.4646 8.1593 -4.3178 H 0 0 0 0 0 0 -4.3128 -4.2333 -5.0971 H 0 0 0 0 0 0 -5.9485 -6.4554 -4.9501 H 0 0 0 0 0 0 -3.2741 -6.6189 -1.7433 H 0 0 0 0 0 0 2.1197 1.6412 -1.1312 N 0 3 2 0 0 0 1.5787 2.0275 -1.8924 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 52 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 52 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03819339 > 8_S_7_13_10_9 > 52_S_13_14_12_53 > 36.5905 > 6.13518e-05 > 1 > 8_S_7_13_10_9 > 52_S_13_14_12_53 > 8_S_7_13_10_9 > 52_S_13_14_12_53 > ZINC03819339-1753 $$$$ ZINC03819339 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -1.5878 -2.0981 -2.3917 C 0 0 0 0 0 0 -2.6117 -2.9649 -2.8255 C 0 0 0 0 0 0 -2.3994 -4.3603 -2.8578 C 0 0 0 0 0 0 -1.1500 -4.8781 -2.4539 C 0 0 0 0 0 0 -0.1280 -4.0094 -2.0223 C 0 0 0 0 0 0 -0.3364 -2.6149 -1.9856 C 0 0 0 0 0 0 0.6727 -1.8249 -1.5634 N 0 0 0 0 0 0 0.6726 -0.3818 -1.3620 C 0 0 1 0 0 0 0.1459 0.0704 -2.2045 H 0 0 0 0 0 0 -0.0566 -0.0080 -0.0604 C 0 0 0 0 0 0 -0.0155 1.5102 0.1555 C 0 0 0 0 0 0 1.4281 2.0413 0.1279 C 0 0 0 0 0 0 2.1121 0.1819 -1.3460 C 0 0 0 0 0 0 3.4779 2.2405 -1.2665 C 0 0 0 0 0 0 3.4029 3.7383 -1.4906 C 0 0 0 0 0 0 3.6941 4.6375 -0.4289 C 0 0 0 0 0 0 3.6083 6.0351 -0.6242 C 0 0 0 0 0 0 3.2320 6.4979 -1.8941 C 0 0 0 0 0 0 2.9563 5.6291 -2.9278 C 0 0 0 0 0 0 3.0342 4.2376 -2.7647 C 0 0 0 0 0 0 2.6224 6.3318 -4.0378 O 0 0 0 0 0 0 2.7213 7.6887 -3.6782 C 0 0 0 0 0 0 3.0812 7.7750 -2.3226 O 0 0 0 0 0 0 -3.4283 -5.2294 -3.2949 N 0 0 0 0 0 0 -4.2061 -5.0441 -4.4154 C 0 0 0 0 0 0 -5.0782 -6.1013 -4.4857 C 0 0 0 0 0 0 -3.8047 -6.3668 -2.6858 C 0 0 0 0 0 0 -1.7870 -1.0373 -2.3750 H 0 0 0 0 0 0 -3.5626 -2.5452 -3.1217 H 0 0 0 0 0 0 -0.9533 -5.9403 -2.4827 H 0 0 0 0 0 0 0.8210 -4.4322 -1.7228 H 0 0 0 0 0 0 1.4992 -2.3269 -1.2605 H 0 0 0 0 0 0 0.4046 -0.5129 0.7907 H 0 0 0 0 0 0 -1.0941 -0.3451 -0.0860 H 0 0 0 0 0 0 -0.6128 2.0087 -0.6101 H 0 0 0 0 0 0 -0.4834 1.7593 1.1099 H 0 0 0 0 0 0 1.4015 3.1272 0.2333 H 0 0 0 0 0 0 1.9837 1.6594 0.9869 H 0 0 0 0 0 0 2.7018 -0.2986 -0.5625 H 0 0 0 0 0 0 2.5980 -0.0515 -2.2956 H 0 0 0 0 0 0 4.0846 2.0127 -0.3876 H 0 0 0 0 0 0 3.9994 1.8057 -2.1216 H 0 0 0 0 0 0 3.9922 4.2717 0.5440 H 0 0 0 0 0 0 3.8300 6.7335 0.1710 H 0 0 0 0 0 0 2.8240 3.5917 -3.6048 H 0 0 0 0 0 0 1.7638 8.1872 -3.8373 H 0 0 0 0 0 0 3.4824 8.1773 -4.2891 H 0 0 0 0 0 0 -4.0827 -4.1945 -5.0773 H 0 0 0 0 0 0 -5.8509 -6.3379 -5.2092 H 0 0 0 0 0 0 -3.3831 -6.7726 -1.7794 H 0 0 0 0 0 0 2.1195 1.6543 -1.1338 N 0 3 2 0 0 0 1.5821 2.0576 -1.8885 H 0 0 0 0 0 0 -4.8046 -6.8958 -3.4043 N 0 3 0 0 0 0 -5.2905 -7.7604 -3.1806 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 51 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 51 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 24 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 53 1 0 0 0 27 50 1 0 0 0 27 53 2 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC03819339 > 8_S_7_13_10_9 > 51_S_13_14_12_52 > 108.111 > 8.17952e-05 > 1 > 8_S_7_13_10_9 > 51_S_13_14_12_52 > 8_S_7_13_10_9 > 51_S_13_14_12_52 > ZINC03819339-1754 $$$$ ZINC03819340 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.5977 1.3297 -1.2426 C 0 0 0 0 0 0 -1.1853 1.7525 -0.0210 O 0 0 0 0 0 0 -1.1661 3.0937 0.2959 C 0 0 0 0 0 0 -0.5111 4.0756 -0.4873 C 0 0 0 0 0 0 -0.5217 5.4271 -0.0976 C 0 0 0 0 0 0 -1.1849 5.8161 1.0832 C 0 0 0 0 0 0 -1.8547 4.8459 1.8578 C 0 0 0 0 0 0 -1.8470 3.4830 1.4720 C 0 0 0 0 0 0 -2.4647 2.4858 2.1955 O 0 0 0 0 0 0 -3.3630 2.8469 3.2336 C 0 0 0 0 0 0 -1.1669 7.2683 1.5217 C 0 0 0 0 0 0 0.3221 6.9588 3.4910 C 0 0 0 0 0 0 1.7076 7.2845 4.0781 C 0 0 0 0 0 0 1.9351 8.8006 4.1688 C 0 0 0 0 0 0 1.7335 9.4571 2.7907 C 0 0 1 0 0 0 2.4833 9.1091 2.0787 H 0 0 0 0 0 0 0.3407 9.0893 2.2373 C 0 0 0 0 0 0 1.7565 10.8742 2.9021 O 0 0 0 0 0 0 2.9511 11.5481 3.0497 C 0 0 0 0 0 0 2.8623 12.9404 3.2594 C 0 0 0 0 0 0 4.0226 13.7239 3.4182 C 0 0 0 0 0 0 5.2940 13.1254 3.3601 C 0 0 0 0 0 0 5.3946 11.7335 3.1562 C 0 0 0 0 0 0 4.2352 10.9470 2.9982 C 0 0 0 0 0 0 6.4401 13.9184 3.5315 N 0 0 0 0 0 0 6.7378 14.9514 4.4136 C 0 0 0 0 0 0 8.0154 15.3531 4.0901 C 0 0 0 0 0 0 8.4877 14.5903 3.0212 N 0 0 0 0 0 0 7.5010 13.7596 2.7296 C 0 0 0 0 0 0 -0.7379 0.2544 -1.3543 H 0 0 0 0 0 0 0.4754 1.5240 -1.2579 H 0 0 0 0 0 0 -1.0670 1.8128 -2.1007 H 0 0 0 0 0 0 0.0067 3.8101 -1.3970 H 0 0 0 0 0 0 -0.0199 6.1521 -0.7232 H 0 0 0 0 0 0 -2.3690 5.1541 2.7553 H 0 0 0 0 0 0 -4.1451 3.5163 2.8729 H 0 0 0 0 0 0 -3.8495 1.9483 3.6136 H 0 0 0 0 0 0 -2.8398 3.3141 4.0684 H 0 0 0 0 0 0 -1.3257 7.8845 0.6344 H 0 0 0 0 0 0 -2.0020 7.4782 2.1933 H 0 0 0 0 0 0 -0.4607 7.2796 4.1817 H 0 0 0 0 0 0 0.2295 5.8752 3.3991 H 0 0 0 0 0 0 2.4893 6.8285 3.4679 H 0 0 0 0 0 0 1.8023 6.8382 5.0700 H 0 0 0 0 0 0 2.9334 9.0028 4.5578 H 0 0 0 0 0 0 1.2386 9.2353 4.8880 H 0 0 0 0 0 0 0.2293 9.5288 1.2444 H 0 0 0 0 0 0 -0.4339 9.5379 2.8629 H 0 0 0 0 0 0 1.8952 13.4206 3.3011 H 0 0 0 0 0 0 3.9482 14.7893 3.5777 H 0 0 0 0 0 0 6.3702 11.2711 3.1327 H 0 0 0 0 0 0 4.3757 9.8892 2.8444 H 0 0 0 0 0 0 6.0642 15.3130 5.1788 H 0 0 0 0 0 0 8.6251 16.1270 4.5351 H 0 0 0 0 0 0 7.5666 13.0433 1.9219 H 0 0 0 0 0 0 0.1262 7.6160 2.1671 N 0 3 2 0 0 0 0.8333 7.2365 1.5517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 56 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03819340 > 15_S_18_17_14_16 > 56_S_17_11_12_57 > 55.4806 > 5.13929e-05 > 1 > 15_S_18_17_14_16 > 56_S_17_11_12_57 > 15_S_18_17_14_16 > 56_S_17_11_12_57 > ZINC03819340-1755 $$$$ ZINC03819340 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.7456 1.2620 -1.1878 C 0 0 0 0 0 0 -1.2713 1.7129 0.0519 O 0 0 0 0 0 0 -1.2321 3.0601 0.3392 C 0 0 0 0 0 0 -0.5784 4.0172 -0.4749 C 0 0 0 0 0 0 -0.5651 5.3764 -0.1123 C 0 0 0 0 0 0 -1.2034 5.7978 1.0713 C 0 0 0 0 0 0 -1.8745 4.8524 1.8751 C 0 0 0 0 0 0 -1.8895 3.4822 1.5172 C 0 0 0 0 0 0 -2.5056 2.5091 2.2732 O 0 0 0 0 0 0 -3.4344 2.9038 3.2716 C 0 0 0 0 0 0 -1.1559 7.2571 1.4824 C 0 0 0 0 0 0 0.3292 6.9638 3.4555 C 0 0 0 0 0 0 1.7223 7.2721 4.0340 C 0 0 0 0 0 0 1.9838 8.7846 4.0890 C 0 0 0 0 0 0 1.8017 9.4137 2.6956 C 0 0 1 0 0 0 2.5524 9.0401 1.9977 H 0 0 0 0 0 0 0.4032 9.0588 2.1426 C 0 0 0 0 0 0 1.8460 10.8334 2.7763 O 0 0 0 0 0 0 3.0410 11.4989 2.9619 C 0 0 0 0 0 0 2.9503 12.8857 3.1981 C 0 0 0 0 0 0 4.1040 13.6672 3.4005 C 0 0 0 0 0 0 5.3805 13.0691 3.3629 C 0 0 0 0 0 0 5.4853 11.6816 3.1198 C 0 0 0 0 0 0 4.3263 10.9010 2.9204 C 0 0 0 0 0 0 6.5371 13.8584 3.5728 N 0 0 0 0 0 0 6.6999 14.7742 4.5876 C 0 0 0 0 0 0 7.9453 15.3305 4.4391 C 0 0 0 0 0 0 7.6466 13.8455 2.8145 C 0 0 0 0 0 0 -0.9122 0.1884 -1.2782 H 0 0 0 0 0 0 0.3296 1.4336 -1.2516 H 0 0 0 0 0 0 -1.2414 1.7433 -2.0319 H 0 0 0 0 0 0 -0.0796 3.7254 -1.3871 H 0 0 0 0 0 0 -0.0649 6.0816 -0.7611 H 0 0 0 0 0 0 -2.3705 5.1831 2.7749 H 0 0 0 0 0 0 -4.2018 3.5657 2.8675 H 0 0 0 0 0 0 -3.9369 2.0186 3.6620 H 0 0 0 0 0 0 -2.9354 3.3931 4.1085 H 0 0 0 0 0 0 -1.3080 7.8595 0.5845 H 0 0 0 0 0 0 -1.9836 7.4951 2.1539 H 0 0 0 0 0 0 -0.4459 7.3208 4.1372 H 0 0 0 0 0 0 0.2109 5.8806 3.3924 H 0 0 0 0 0 0 2.4924 6.7832 3.4348 H 0 0 0 0 0 0 1.8063 6.8470 5.0361 H 0 0 0 0 0 0 2.9852 8.9734 4.4765 H 0 0 0 0 0 0 1.2943 9.2509 4.7951 H 0 0 0 0 0 0 0.3064 9.4710 1.1365 H 0 0 0 0 0 0 -0.3645 9.5436 2.7495 H 0 0 0 0 0 0 1.9783 13.3594 3.2256 H 0 0 0 0 0 0 3.9944 14.7287 3.5742 H 0 0 0 0 0 0 6.4522 11.1989 3.0979 H 0 0 0 0 0 0 4.4588 9.8452 2.7404 H 0 0 0 0 0 0 5.9355 14.9606 5.3338 H 0 0 0 0 0 0 8.4600 16.0860 5.0230 H 0 0 0 0 0 0 7.8120 13.2381 1.9387 H 0 0 0 0 0 0 0.1484 7.5896 2.1145 N 0 3 2 0 0 0 0.8405 7.1711 1.5075 H 0 0 0 0 0 0 8.5004 14.7371 3.3366 N 0 3 0 0 0 0 9.4236 14.9486 2.9668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 55 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 57 1 0 0 0 28 54 1 0 0 0 28 57 2 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03819340 > 15_S_18_17_14_16 > 55_S_17_11_12_56 > 123.598 > 5.4092e-05 > 1 > 15_S_18_17_14_16 > 55_S_17_11_12_56 > 15_S_18_17_14_16 > 55_S_17_11_12_56 > ZINC03819340-1756 $$$$ ZINC03820255 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.6848 -0.3939 -3.1141 C 0 0 0 0 0 0 -0.6593 -0.2033 -1.7057 O 0 0 0 0 0 0 -1.6183 -0.8397 -0.9384 C 0 0 0 0 0 0 -2.5843 -1.7219 -1.4879 C 0 0 0 0 0 0 -3.5148 -2.3786 -0.6617 C 0 0 0 0 0 0 -3.4934 -2.1682 0.7269 C 0 0 0 0 0 0 -2.5440 -1.2955 1.2866 C 0 0 0 0 0 0 -1.6119 -0.6214 0.4674 C 0 0 0 0 0 0 -0.7201 0.2152 1.0519 N 0 0 0 0 0 0 -0.4674 1.5691 0.5652 C 0 0 0 0 0 0 1.0186 1.7657 0.2200 C 0 0 0 0 0 0 1.6157 -0.0185 1.8162 C 0 0 0 0 0 0 0.1279 -0.2169 2.1580 C 0 0 0 0 0 0 3.3303 1.6479 1.1537 C 0 0 0 0 0 0 3.6375 3.1475 1.2739 C 0 0 0 0 0 0 2.9657 3.5827 2.4473 O 0 0 0 0 0 0 2.9576 4.9279 2.7382 C 0 0 0 0 0 0 3.7129 5.9032 2.0333 C 0 0 0 0 0 0 3.6422 7.2627 2.3992 C 0 0 0 0 0 0 2.8175 7.6406 3.4717 C 0 0 0 0 0 0 2.0507 6.6838 4.1993 C 0 0 0 0 0 0 2.1385 5.3307 3.8142 C 0 0 0 0 0 0 1.3137 7.2814 5.2061 N 0 0 0 0 0 0 2.8610 9.7683 3.8736 H 0 0 0 0 0 0 1.6506 8.5615 5.0721 C 0 0 0 0 0 0 2.5175 8.8439 4.0848 N 0 0 0 0 0 0 0.1124 0.1917 -3.5717 H 0 0 0 0 0 0 -0.5170 -1.4387 -3.3793 H 0 0 0 0 0 0 -1.6281 -0.0571 -3.5467 H 0 0 0 0 0 0 -2.6336 -1.9234 -2.5468 H 0 0 0 0 0 0 -4.2449 -3.0482 -1.0949 H 0 0 0 0 0 0 -4.2085 -2.6718 1.3621 H 0 0 0 0 0 0 -2.5518 -1.1338 2.3543 H 0 0 0 0 0 0 -1.0920 1.7961 -0.3009 H 0 0 0 0 0 0 -0.7713 2.2760 1.3390 H 0 0 0 0 0 0 1.2788 1.1686 -0.6556 H 0 0 0 0 0 0 1.1801 2.8091 -0.0511 H 0 0 0 0 0 0 2.2193 -0.2582 2.6931 H 0 0 0 0 0 0 1.9074 -0.7180 1.0301 H 0 0 0 0 0 0 -0.1408 0.3480 3.0523 H 0 0 0 0 0 0 -0.0522 -1.2683 2.3922 H 0 0 0 0 0 0 3.9080 1.1336 1.9237 H 0 0 0 0 0 0 3.6700 1.2513 0.1955 H 0 0 0 0 0 0 4.7136 3.3111 1.3544 H 0 0 0 0 0 0 3.2776 3.6883 0.3972 H 0 0 0 0 0 0 4.3675 5.6468 1.2129 H 0 0 0 0 0 0 4.2193 8.0054 1.8680 H 0 0 0 0 0 0 1.5629 4.6153 4.3786 H 0 0 0 0 0 0 1.2459 9.3255 5.7234 H 0 0 0 0 0 0 1.8836 1.3726 1.3647 N 0 3 0 0 0 0 1.6050 1.9682 2.1354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 50 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 25 26 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03820255 > 47.5268 > 8.7157e-05 > 1 > ZINC03820255-1757 $$$$ ZINC03820255 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.2623 -0.8427 -3.1869 C 0 0 0 0 0 0 -0.4873 -0.5344 -1.8170 O 0 0 0 0 0 0 -1.4938 -1.2097 -1.1498 C 0 0 0 0 0 0 -2.2817 -2.2193 -1.7610 C 0 0 0 0 0 0 -3.2672 -2.9074 -1.0297 C 0 0 0 0 0 0 -3.4797 -2.6016 0.3246 C 0 0 0 0 0 0 -2.7095 -1.6022 0.9443 C 0 0 0 0 0 0 -1.7253 -0.8960 0.2184 C 0 0 0 0 0 0 -1.0113 0.0631 0.8578 N 0 0 0 0 0 0 -0.8135 1.3985 0.3025 C 0 0 0 0 0 0 0.6832 1.7226 0.1550 C 0 0 0 0 0 0 1.2083 0.1079 1.9355 C 0 0 0 0 0 0 -0.2864 -0.2250 2.0903 C 0 0 0 0 0 0 2.8420 1.8884 1.4012 C 0 0 0 0 0 0 3.0658 3.4128 1.3914 C 0 0 0 0 0 0 2.4706 3.9628 2.5643 O 0 0 0 0 0 0 2.7517 5.2737 2.9003 C 0 0 0 0 0 0 3.3912 6.1972 2.0288 C 0 0 0 0 0 0 3.6594 7.5284 2.4178 C 0 0 0 0 0 0 3.2679 7.9021 3.6981 C 0 0 0 0 0 0 2.6279 6.9993 4.5699 C 0 0 0 0 0 0 2.3553 5.6850 4.1946 C 0 0 0 0 0 0 2.3804 7.6990 5.7529 N 0 0 0 0 0 0 1.9327 7.3418 6.5911 H 0 0 0 0 0 0 2.8420 8.9779 5.6307 C 0 0 0 0 0 0 0.5471 -0.2209 -3.5691 H 0 0 0 0 0 0 0.0350 -1.8841 -3.3192 H 0 0 0 0 0 0 -1.1459 -0.6388 -3.7937 H 0 0 0 0 0 0 -2.1498 -2.4977 -2.7953 H 0 0 0 0 0 0 -3.8593 -3.6749 -1.5092 H 0 0 0 0 0 0 -4.2371 -3.1311 0.8857 H 0 0 0 0 0 0 -2.8969 -1.3718 1.9824 H 0 0 0 0 0 0 -1.3201 1.4983 -0.6597 H 0 0 0 0 0 0 -1.2960 2.1204 0.9633 H 0 0 0 0 0 0 1.1213 1.0962 -0.6244 H 0 0 0 0 0 0 0.7843 2.7543 -0.1800 H 0 0 0 0 0 0 1.7056 -0.0306 2.8969 H 0 0 0 0 0 0 1.6680 -0.5972 1.2394 H 0 0 0 0 0 0 -0.7302 0.3490 2.9054 H 0 0 0 0 0 0 -0.3958 -1.2776 2.3610 H 0 0 0 0 0 0 3.3502 1.4857 2.2794 H 0 0 0 0 0 0 3.3261 1.4294 0.5369 H 0 0 0 0 0 0 4.1398 3.6087 1.3862 H 0 0 0 0 0 0 2.6457 3.8714 0.4956 H 0 0 0 0 0 0 3.6949 5.9172 1.0293 H 0 0 0 0 0 0 4.1493 8.2147 1.7386 H 0 0 0 0 0 0 1.8677 4.9915 4.8649 H 0 0 0 0 0 0 2.7897 9.7533 6.3899 H 0 0 0 0 0 0 1.4046 1.4977 1.4383 N 0 3 0 0 0 0 0.9485 2.0856 2.1220 H 0 0 0 0 0 0 3.3821 9.1098 4.3848 N 0 3 0 0 0 0 3.7990 9.9683 4.0375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 49 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 48 1 0 0 0 25 51 2 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03820255 > 131.247 > 5.71136e-05 > 1 > ZINC03820255-1758 $$$$ ZINC03820399 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 2.9890 2.9843 -0.8344 C 0 0 0 0 0 0 3.2194 2.2410 0.3423 C 0 0 0 0 0 0 2.1722 1.5120 0.9465 C 0 0 0 0 0 0 0.8826 1.5175 0.3763 C 0 0 0 0 0 0 0.6756 2.2696 -0.8176 C 0 0 0 0 0 0 1.7092 3.0017 -1.4229 C 0 0 0 0 0 0 -0.6593 2.0640 -1.1093 N 0 0 0 0 0 0 -1.1892 2.4564 -1.8759 H 0 0 0 0 0 0 -1.1502 1.2476 -0.1672 C 0 0 0 0 0 0 -0.2931 0.9028 0.8028 N 0 0 0 0 0 0 -2.5861 0.8397 -0.1720 C 0 0 0 0 0 0 -3.2316 1.4683 0.9627 N 0 0 0 0 0 0 -3.2417 1.0862 2.2616 C 0 0 0 0 0 0 -3.7948 1.9403 3.1211 N 0 0 0 0 0 0 -4.2474 2.9465 2.2837 C 0 0 0 0 0 0 -3.8972 2.6846 0.9303 C 0 0 0 0 0 0 -4.1364 3.4730 -0.1524 N 0 0 0 0 0 0 -4.8057 4.6144 0.1324 C 0 0 0 0 0 0 -5.2203 4.9900 1.4301 C 0 0 0 0 0 0 -4.9382 4.1495 2.5286 C 0 0 0 0 0 0 -2.5644 -0.1443 2.7708 C 0 0 0 0 0 0 -0.5536 -0.4242 4.2195 C 0 0 0 0 0 0 -1.2356 -0.7789 5.5465 C 0 0 0 0 0 0 -0.0899 -1.1957 6.4762 C 0 0 0 0 0 0 1.1875 -0.5640 5.9007 C 0 0 0 0 0 0 0.7545 0.2327 4.6655 C 0 0 0 0 0 0 3.8008 3.5389 -1.2891 H 0 0 0 0 0 0 4.2101 2.2304 0.7783 H 0 0 0 0 0 0 2.3758 0.9424 1.8368 H 0 0 0 0 0 0 1.5362 3.5682 -2.3266 H 0 0 0 0 0 0 -3.0717 1.1631 -1.0949 H 0 0 0 0 0 0 -2.6806 -0.2447 -0.1257 H 0 0 0 0 0 0 -5.0196 5.2593 -0.7098 H 0 0 0 0 0 0 -5.7519 5.9224 1.5748 H 0 0 0 0 0 0 -5.2398 4.4188 3.5305 H 0 0 0 0 0 0 -3.1957 -0.6276 3.5177 H 0 0 0 0 0 0 -2.3224 -0.8603 1.9862 H 0 0 0 0 0 0 -0.3149 -1.3403 3.6742 H 0 0 0 0 0 0 -1.7336 0.0958 5.9698 H 0 0 0 0 0 0 -1.9832 -1.5678 5.4487 H 0 0 0 0 0 0 0.0118 -2.2825 6.4957 H 0 0 0 0 0 0 -0.2739 -0.8758 7.5035 H 0 0 0 0 0 0 1.8919 -1.3489 5.6188 H 0 0 0 0 0 0 1.6942 0.0703 6.6305 H 0 0 0 0 0 0 1.5200 0.2260 3.8890 H 0 0 0 0 0 0 0.5874 1.2723 4.9545 H 0 0 0 0 0 0 -1.3622 0.4618 3.3612 N 0 3 0 0 0 0 -1.6799 1.2827 3.8618 H 0 0 0 0 0 0 -0.8095 0.7667 2.5555 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 47 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03820399 > -35.1031 > 8.41977e-05 > 1 > ZINC03820399-1759 $$$$ ZINC03820399 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 2.9934 4.0718 -2.5816 C 0 0 0 0 0 0 2.1346 5.1858 -2.4698 C 0 0 0 0 0 0 0.8476 5.0686 -1.9009 C 0 0 0 0 0 0 0.4764 3.8028 -1.4602 C 0 0 0 0 0 0 1.3334 2.6898 -1.5689 C 0 0 0 0 0 0 2.6038 2.7918 -2.1286 C 0 0 0 0 0 0 0.6408 1.6007 -1.0364 N 0 0 0 0 0 0 0.9874 0.6499 -1.0175 H 0 0 0 0 0 0 -0.5917 2.0037 -0.6058 C 0 0 0 0 0 0 -1.6658 1.1329 0.0008 C 0 0 0 0 0 0 -2.1747 1.6788 1.2663 N 0 0 0 0 0 0 -2.2075 1.1062 2.5037 C 0 0 0 0 0 0 -2.7528 1.8467 3.4754 N 0 0 0 0 0 0 -3.1662 2.9802 2.8029 C 0 0 0 0 0 0 -2.8339 2.9018 1.4234 C 0 0 0 0 0 0 -3.0952 3.8339 0.4604 N 0 0 0 0 0 0 -3.7649 4.9247 0.9092 C 0 0 0 0 0 0 -4.1388 5.1234 2.2546 C 0 0 0 0 0 0 -3.8375 4.1442 3.2239 C 0 0 0 0 0 0 -1.6765 -0.2775 2.8074 C 0 0 0 0 0 0 -1.5683 -1.5661 4.9694 C 0 0 0 0 0 0 -2.3625 -1.9432 6.2223 C 0 0 0 0 0 0 -1.3146 -2.5118 7.1842 C 0 0 0 0 0 0 0.0297 -1.8922 6.7711 C 0 0 0 0 0 0 -0.2538 -1.0203 5.5419 C 0 0 0 0 0 0 3.9718 4.2069 -3.0295 H 0 0 0 0 0 0 2.4725 6.1499 -2.8338 H 0 0 0 0 0 0 0.1997 5.9324 -1.8289 H 0 0 0 0 0 0 3.2789 1.9527 -2.2307 H 0 0 0 0 0 0 -2.4995 1.0613 -0.7009 H 0 0 0 0 0 0 -1.2821 0.1238 0.1432 H 0 0 0 0 0 0 -4.0089 5.6770 0.1696 H 0 0 0 0 0 0 -4.6678 6.0270 2.5381 H 0 0 0 0 0 0 -4.1254 4.2805 4.2575 H 0 0 0 0 0 0 -1.9827 -1.0039 2.0537 H 0 0 0 0 0 0 -0.5877 -0.2410 2.8600 H 0 0 0 0 0 0 -1.3681 -2.4768 4.4000 H 0 0 0 0 0 0 -2.8140 -1.0594 6.6781 H 0 0 0 0 0 0 -3.1641 -2.6578 6.0257 H 0 0 0 0 0 0 -1.2636 -3.5986 7.0919 H 0 0 0 0 0 0 -1.5625 -2.2950 8.2252 H 0 0 0 0 0 0 0.7422 -2.6833 6.5290 H 0 0 0 0 0 0 0.4705 -1.3078 7.5813 H 0 0 0 0 0 0 0.5742 -1.0492 4.8321 H 0 0 0 0 0 0 -0.3743 0.0149 5.8680 H 0 0 0 0 0 0 -2.2905 -0.5961 4.1200 N 0 3 0 0 0 0 -3.2384 -0.9075 3.9670 H 0 0 0 0 0 0 -2.3721 0.3104 4.5791 H 0 0 0 0 0 0 -0.6923 3.3346 -0.8704 N 0 3 0 0 0 0 -1.5369 3.8708 -0.6478 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 49 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 46 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 46 1 49 1 M END > ZINC03820399 > 65.7528 > 8.50642e-05 > 1 > ZINC03820399-1760 $$$$ ZINC03820407 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.2689 1.8654 -0.8944 C 0 0 0 0 0 0 -5.8643 3.3493 -0.9676 C 0 0 0 0 0 0 -6.1372 4.0998 0.3532 C 0 0 0 0 0 0 -3.3300 3.5616 -0.6155 C 0 0 0 0 0 0 -3.2979 2.2455 0.1272 C 0 0 0 0 0 0 -3.4029 2.2738 1.4557 N 0 0 0 0 0 0 -3.2592 0.9505 1.8128 C 0 0 0 0 0 0 -3.2662 0.2962 3.0600 C 0 0 0 0 0 0 -3.0983 -1.1048 3.0770 C 0 0 0 0 0 0 -2.9298 -1.8045 1.8618 C 0 0 0 0 0 0 -2.9169 -1.2174 0.6424 N 0 0 0 0 0 0 -3.0784 0.1340 0.6674 C 0 0 0 0 0 0 -3.1177 1.0039 -0.4177 N 0 0 0 0 0 0 -3.0199 0.5521 -1.7986 C 0 0 0 0 0 0 -2.0541 1.3494 -2.5889 C 0 0 0 0 0 0 -0.7326 1.1456 -2.5034 N 0 0 0 0 0 0 -0.2851 0.4235 -1.9549 H 0 0 0 0 0 0 -0.1340 2.0227 -3.3898 C 0 0 0 0 0 0 1.1924 2.2773 -3.7727 C 0 0 0 0 0 0 1.4414 3.2735 -4.7376 C 0 0 0 0 0 0 0.3710 3.9967 -5.3057 C 0 0 0 0 0 0 -0.9590 3.7356 -4.9112 C 0 0 0 0 0 0 -1.2311 2.7456 -3.9460 C 0 0 0 0 0 0 -2.4387 2.3431 -3.3841 N 0 0 0 0 0 0 -4.5384 4.8469 -2.4186 C 0 0 0 0 0 0 -3.2300 5.6664 -2.5074 C 0 0 0 0 0 0 -5.0473 4.5217 -3.8376 C 0 0 0 0 0 0 -5.7650 1.3150 -0.1024 H 0 0 0 0 0 0 -7.3352 1.7797 -0.6777 H 0 0 0 0 0 0 -6.1076 1.3499 -1.8410 H 0 0 0 0 0 0 -6.5932 3.7538 -1.6716 H 0 0 0 0 0 0 -5.9087 5.1634 0.2798 H 0 0 0 0 0 0 -7.1917 4.0240 0.6237 H 0 0 0 0 0 0 -5.5779 3.6975 1.1964 H 0 0 0 0 0 0 -3.3953 4.3806 0.1030 H 0 0 0 0 0 0 -2.3723 3.6744 -1.1204 H 0 0 0 0 0 0 -3.3966 0.8570 3.9743 H 0 0 0 0 0 0 -3.0964 -1.6464 4.0148 H 0 0 0 0 0 0 -2.8010 -2.8789 1.8707 H 0 0 0 0 0 0 -4.0029 0.5877 -2.2648 H 0 0 0 0 0 0 -2.7109 -0.4944 -1.8299 H 0 0 0 0 0 0 2.0142 1.7198 -3.3469 H 0 0 0 0 0 0 2.4570 3.4802 -5.0524 H 0 0 0 0 0 0 0.5757 4.7515 -6.0540 H 0 0 0 0 0 0 -1.7687 4.2870 -5.3620 H 0 0 0 0 0 0 -5.2550 5.5407 -1.9743 H 0 0 0 0 0 0 -3.3689 6.5367 -3.1510 H 0 0 0 0 0 0 -2.9144 6.0598 -1.5403 H 0 0 0 0 0 0 -2.4041 5.0997 -2.9328 H 0 0 0 0 0 0 -6.0155 4.0209 -3.8363 H 0 0 0 0 0 0 -5.1707 5.4342 -4.4234 H 0 0 0 0 0 0 -4.3525 3.8874 -4.3881 H 0 0 0 0 0 0 -4.4979 3.6069 -1.5589 N 0 3 0 0 0 0 -4.2825 2.8666 -2.2183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 53 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 53 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 46 1 0 0 0 25 53 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03820407 > -9.52047 > 6.84954e-05 > 1 > ZINC03820407-1761 $$$$ ZINC03820407 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.7849 3.9277 1.2560 C 0 0 0 0 0 0 -5.9133 4.3731 0.3045 C 0 0 0 0 0 0 -5.8845 5.8984 0.0872 C 0 0 0 0 0 0 -4.6806 3.6013 -1.7868 C 0 0 0 0 0 0 -4.1218 2.2041 -1.6191 C 0 0 0 0 0 0 -4.7294 1.3116 -0.8282 N 0 0 0 0 0 0 -3.9730 0.1710 -1.0126 C 0 0 0 0 0 0 -4.0788 -1.1340 -0.4945 C 0 0 0 0 0 0 -3.1322 -2.0924 -0.9122 C 0 0 0 0 0 0 -2.1146 -1.7316 -1.8199 C 0 0 0 0 0 0 -1.9565 -0.4833 -2.3266 N 0 0 0 0 0 0 -2.8996 0.4128 -1.9117 C 0 0 0 0 0 0 -3.0091 1.7594 -2.2699 N 0 0 0 0 0 0 -2.1484 2.4702 -3.2243 C 0 0 0 0 0 0 -0.7088 2.5106 -2.7736 C 0 0 0 0 0 0 0.0454 1.4398 -2.4057 N 0 0 0 0 0 0 -0.3344 0.4875 -2.3916 H 0 0 0 0 0 0 1.3365 1.8426 -2.0838 C 0 0 0 0 0 0 2.4498 1.1264 -1.6570 C 0 0 0 0 0 0 3.6273 1.8704 -1.4258 C 0 0 0 0 0 0 3.6644 3.2676 -1.6197 C 0 0 0 0 0 0 2.5256 3.9826 -2.0523 C 0 0 0 0 0 0 1.3709 3.2380 -2.2758 C 0 0 0 0 0 0 -7.2327 3.6076 -1.7211 C 0 0 0 0 0 0 -7.3290 4.6950 -2.8153 C 0 0 0 0 0 0 -7.5573 2.2234 -2.3075 C 0 0 0 0 0 0 -3.7890 4.1460 0.8713 H 0 0 0 0 0 0 -4.8691 4.4415 2.2157 H 0 0 0 0 0 0 -4.8381 2.8602 1.4753 H 0 0 0 0 0 0 -6.8384 4.1455 0.8387 H 0 0 0 0 0 0 -6.8072 6.2631 -0.3634 H 0 0 0 0 0 0 -5.7990 6.4200 1.0424 H 0 0 0 0 0 0 -5.0481 6.2268 -0.5294 H 0 0 0 0 0 0 -3.9591 4.3375 -1.4332 H 0 0 0 0 0 0 -4.8592 3.7853 -2.8443 H 0 0 0 0 0 0 -4.8692 -1.3994 0.1944 H 0 0 0 0 0 0 -3.1899 -3.1119 -0.5463 H 0 0 0 0 0 0 -1.3980 -2.4761 -2.1434 H 0 0 0 0 0 0 -2.5123 3.4835 -3.3895 H 0 0 0 0 0 0 -2.2026 1.9523 -4.1842 H 0 0 0 0 0 0 2.4409 0.0543 -1.5097 H 0 0 0 0 0 0 4.5259 1.3604 -1.0965 H 0 0 0 0 0 0 4.5919 3.7982 -1.4346 H 0 0 0 0 0 0 2.5817 5.0530 -2.1991 H 0 0 0 0 0 0 -8.0269 3.8156 -1.0011 H 0 0 0 0 0 0 -8.3643 4.7990 -3.1461 H 0 0 0 0 0 0 -7.0154 5.6803 -2.4757 H 0 0 0 0 0 0 -6.7553 4.4521 -3.7096 H 0 0 0 0 0 0 -7.5821 1.4532 -1.5346 H 0 0 0 0 0 0 -8.5407 2.2232 -2.7817 H 0 0 0 0 0 0 -6.8367 1.9130 -3.0649 H 0 0 0 0 0 0 -5.9342 3.5846 -0.9706 N 0 3 0 0 0 0 -5.8724 2.6169 -0.6375 H 0 0 0 0 0 0 0.0958 3.6125 -2.7036 N 0 3 0 0 0 0 -0.1730 4.5523 -2.9665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 52 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 52 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 54 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 24 52 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03820407 > 71.6247 > 0.000112352 > 1 > ZINC03820407-1762 $$$$ ZINC03820407 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.4279 1.8933 -0.4689 C 0 0 0 0 0 0 -6.3308 3.3037 -1.0835 C 0 0 0 0 0 0 -6.9797 4.3415 -0.1410 C 0 0 0 0 0 0 -3.9253 3.8055 -0.4781 C 0 0 0 0 0 0 -3.4752 2.4989 0.1456 C 0 0 0 0 0 0 -2.7335 1.0276 1.7236 C 0 0 0 0 0 0 -2.3022 0.3696 2.8846 C 0 0 0 0 0 0 -1.8649 -0.9698 2.7270 C 0 0 0 0 0 0 -1.8742 -1.5801 1.4566 C 0 0 0 0 0 0 -2.3037 -0.8970 0.3812 N 0 0 0 0 0 0 -2.7324 0.3865 0.4714 C 0 0 0 0 0 0 -3.2123 1.2973 -0.4661 N 0 0 0 0 0 0 -3.1968 0.8637 -1.8755 C 0 0 0 0 0 0 -1.9874 1.4325 -2.5267 C 0 0 0 0 0 0 -1.0843 0.6758 -3.1628 N 0 0 0 0 0 0 -1.1274 -0.3237 -3.3020 H 0 0 0 0 0 0 -0.0880 1.5288 -3.6054 C 0 0 0 0 0 0 1.1036 1.3524 -4.3261 C 0 0 0 0 0 0 1.9005 2.4802 -4.6060 C 0 0 0 0 0 0 1.5020 3.7602 -4.1658 C 0 0 0 0 0 0 0.3023 3.9276 -3.4406 C 0 0 0 0 0 0 -0.5101 2.8136 -3.1508 C 0 0 0 0 0 0 -1.7151 2.7331 -2.4609 N 0 0 0 0 0 0 -4.9552 4.9287 -2.4620 C 0 0 0 0 0 0 -3.6677 5.0655 -3.3028 C 0 0 0 0 0 0 -6.1422 5.0044 -3.4533 C 0 0 0 0 0 0 -5.9799 1.8204 0.5209 H 0 0 0 0 0 0 -7.4768 1.6188 -0.3368 H 0 0 0 0 0 0 -5.9991 1.1252 -1.1114 H 0 0 0 0 0 0 -6.9761 3.2129 -1.9563 H 0 0 0 0 0 0 -6.9970 5.3460 -0.5648 H 0 0 0 0 0 0 -8.0212 4.0775 0.0536 H 0 0 0 0 0 0 -6.4907 4.3965 0.8313 H 0 0 0 0 0 0 -4.2873 4.4708 0.3050 H 0 0 0 0 0 0 -3.0213 4.2916 -0.8352 H 0 0 0 0 0 0 -2.2854 0.8396 3.8603 H 0 0 0 0 0 0 -1.5116 -1.5399 3.5813 H 0 0 0 0 0 0 -1.5420 -2.6012 1.3062 H 0 0 0 0 0 0 -4.0890 1.2178 -2.3875 H 0 0 0 0 0 0 -3.1985 -0.2261 -1.9474 H 0 0 0 0 0 0 1.4149 0.3763 -4.6696 H 0 0 0 0 0 0 2.8226 2.3672 -5.1639 H 0 0 0 0 0 0 2.1245 4.6171 -4.3908 H 0 0 0 0 0 0 0.0135 4.9133 -3.1143 H 0 0 0 0 0 0 -5.0227 5.8129 -1.8247 H 0 0 0 0 0 0 -3.7306 5.9244 -3.9739 H 0 0 0 0 0 0 -2.7686 5.2385 -2.7140 H 0 0 0 0 0 0 -3.4983 4.1928 -3.9353 H 0 0 0 0 0 0 -7.1040 5.1575 -2.9629 H 0 0 0 0 0 0 -6.0339 5.8563 -4.1276 H 0 0 0 0 0 0 -6.2117 4.1159 -4.0830 H 0 0 0 0 0 0 -4.9548 3.7067 -1.5668 N 0 3 0 0 0 0 -4.6223 2.9643 -2.1674 H 0 0 0 0 0 0 -3.2041 2.3255 1.4822 N 0 3 0 0 0 0 -3.2809 3.0597 2.1785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 52 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 52 1 0 0 0 5 12 1 0 0 0 5 54 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 6 54 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 24 52 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03820407 > 60.1715 > 7.83124e-05 > 1 > ZINC03820407-1763 $$$$ ZINC03820407 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.6130 1.7536 -0.1585 C 0 0 0 0 0 0 -6.9256 3.1506 -0.7260 C 0 0 0 0 0 0 -7.5669 4.0593 0.3440 C 0 0 0 0 0 0 -4.5983 4.1496 -0.5569 C 0 0 0 0 0 0 -3.7251 2.9935 -0.1097 C 0 0 0 0 0 0 -2.7354 1.4534 1.2531 C 0 0 0 0 0 0 -2.2980 0.6495 2.3164 C 0 0 0 0 0 0 -1.4717 -0.4502 1.9758 C 0 0 0 0 0 0 -1.1226 -0.6973 0.6337 C 0 0 0 0 0 0 -1.5669 0.1197 -0.3430 N 0 0 0 0 0 0 -2.3581 1.1886 -0.0772 C 0 0 0 0 0 0 -2.9349 2.1777 -0.8892 N 0 0 0 0 0 0 -2.6792 2.1228 -2.3528 C 0 0 0 0 0 0 -1.2112 2.0006 -2.6915 C 0 0 0 0 0 0 -0.6342 0.9685 -3.3723 N 0 0 0 0 0 0 -1.1229 0.1571 -3.7348 H 0 0 0 0 0 0 0.7336 1.1964 -3.5084 C 0 0 0 0 0 0 1.7363 0.4497 -4.1190 C 0 0 0 0 0 0 3.0400 0.9904 -4.0776 C 0 0 0 0 0 0 3.3053 2.2231 -3.4452 C 0 0 0 0 0 0 2.2788 2.9700 -2.8260 C 0 0 0 0 0 0 0.9979 2.4276 -2.8756 C 0 0 0 0 0 0 -6.1198 4.9155 -2.3796 C 0 0 0 0 0 0 -5.0595 5.0874 -3.4912 C 0 0 0 0 0 0 -7.4950 4.7873 -3.0763 C 0 0 0 0 0 0 -6.0457 1.7840 0.7689 H 0 0 0 0 0 0 -7.5444 1.2372 0.0864 H 0 0 0 0 0 0 -6.0909 1.1192 -0.8762 H 0 0 0 0 0 0 -7.6983 2.9302 -1.4620 H 0 0 0 0 0 0 -7.8205 5.0475 -0.0426 H 0 0 0 0 0 0 -8.5033 3.6227 0.6985 H 0 0 0 0 0 0 -6.9416 4.1948 1.2260 H 0 0 0 0 0 0 -4.9494 4.7018 0.3150 H 0 0 0 0 0 0 -3.9340 4.8526 -1.0555 H 0 0 0 0 0 0 -2.5663 0.8283 3.3524 H 0 0 0 0 0 0 -1.1010 -1.1199 2.7492 H 0 0 0 0 0 0 -0.4947 -1.5368 0.3539 H 0 0 0 0 0 0 -3.0768 3.0222 -2.8216 H 0 0 0 0 0 0 -3.2242 1.2682 -2.7595 H 0 0 0 0 0 0 1.5597 -0.4942 -4.6193 H 0 0 0 0 0 0 3.8586 0.4537 -4.5463 H 0 0 0 0 0 0 4.3222 2.6023 -3.4441 H 0 0 0 0 0 0 2.5140 3.9162 -2.3562 H 0 0 0 0 0 0 -6.1573 5.8395 -1.7973 H 0 0 0 0 0 0 -5.3427 5.9016 -4.1629 H 0 0 0 0 0 0 -4.0671 5.3498 -3.1294 H 0 0 0 0 0 0 -4.9727 4.1951 -4.1131 H 0 0 0 0 0 0 -8.3345 4.8545 -2.3830 H 0 0 0 0 0 0 -7.6492 5.6049 -3.7839 H 0 0 0 0 0 0 -7.5919 3.8619 -3.6465 H 0 0 0 0 0 0 -5.7595 3.7843 -1.4437 N 0 3 0 0 0 0 -5.4381 3.0582 -2.0674 H 0 0 0 0 0 0 -3.5579 2.5857 1.1928 N 0 3 0 0 0 0 -3.9813 3.0381 2.0005 H 0 0 0 0 0 0 -0.2228 2.8918 -2.3830 N 0 3 0 0 0 0 -0.3438 3.7727 -1.9017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 51 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 51 1 0 0 0 5 12 1 0 0 0 5 53 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 6 53 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 55 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 3 51 1 53 1 55 1 M END > ZINC03820407 > 216.92 > 8.33725e-05 > 1 > ZINC03820407-1764 $$$$ ZINC03820635 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.5578 4.7631 2.4692 C 0 0 0 0 0 0 7.8477 6.6627 0.9354 C 0 0 0 0 0 0 7.4251 4.4118 0.0096 C 0 0 0 0 0 0 6.3521 3.3130 -0.0459 C 0 0 0 0 0 0 5.1025 3.9786 0.0616 O 0 0 0 0 0 0 3.9557 3.2147 0.0745 C 0 0 0 0 0 0 2.7352 3.9020 0.2197 C 0 0 0 0 0 0 1.5143 3.2028 0.2506 C 0 0 0 0 0 0 1.4849 1.7984 0.1355 C 0 0 0 0 0 0 2.7069 1.1059 -0.0156 C 0 0 0 0 0 0 3.9307 1.8029 -0.0464 C 0 0 0 0 0 0 0.1808 1.1145 0.1722 C 0 0 0 0 0 0 -0.0420 -0.2078 0.0512 C 0 0 0 0 0 0 -1.3774 -0.8148 0.1017 C 0 0 0 0 0 0 -1.5749 -2.2315 -0.0436 C 0 0 0 0 0 0 -0.7732 -3.3810 -0.2475 C 0 0 0 0 0 0 -1.3562 -4.6629 -0.3428 C 0 0 0 0 0 0 -2.7525 -4.8224 -0.2365 C 0 0 0 0 0 0 -3.5729 -3.6964 -0.0338 C 0 0 0 0 0 0 -2.9803 -2.4247 0.0594 C 0 0 0 0 0 0 -3.4753 -1.1482 0.2497 N 0 0 0 0 0 0 -4.4486 -0.9033 0.3629 H 0 0 0 0 0 0 -2.5181 -0.1863 0.2751 N 0 0 0 0 0 0 8.6199 4.5174 2.5235 H 0 0 0 0 0 0 7.3362 5.4664 3.2739 H 0 0 0 0 0 0 6.9885 3.8561 2.6753 H 0 0 0 0 0 0 7.4973 7.1255 0.0112 H 0 0 0 0 0 0 7.6123 7.3504 1.7496 H 0 0 0 0 0 0 8.9336 6.5694 0.8759 H 0 0 0 0 0 0 8.4258 3.9776 0.0461 H 0 0 0 0 0 0 7.3670 4.9713 -0.9261 H 0 0 0 0 0 0 6.4837 2.6009 0.7702 H 0 0 0 0 0 0 6.4229 2.7650 -0.9873 H 0 0 0 0 0 0 2.7242 4.9785 0.3058 H 0 0 0 0 0 0 0.5910 3.7543 0.3615 H 0 0 0 0 0 0 2.7234 0.0310 -0.1111 H 0 0 0 0 0 0 4.8287 1.2173 -0.1683 H 0 0 0 0 0 0 -0.6820 1.7515 0.3126 H 0 0 0 0 0 0 0.7772 -0.8930 -0.0917 H 0 0 0 0 0 0 0.2969 -3.2748 -0.3317 H 0 0 0 0 0 0 -0.7303 -5.5308 -0.4992 H 0 0 0 0 0 0 -3.1914 -5.8080 -0.3111 H 0 0 0 0 0 0 -4.6433 -3.8119 0.0479 H 0 0 0 0 0 0 7.2053 5.3434 1.1495 N 0 3 0 0 0 0 6.2039 5.5107 1.1606 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 44 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03820635 > 42.759 > 5.1107e-05 > 1 > ZINC03820635-1765 $$$$ ZINC03820635 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.6111 4.7090 2.5220 C 0 0 0 0 0 0 7.8714 6.6341 1.0157 C 0 0 0 0 0 0 7.4037 4.4045 0.0615 C 0 0 0 0 0 0 6.3229 3.3126 0.0153 C 0 0 0 0 0 0 5.0778 3.9807 0.1579 O 0 0 0 0 0 0 3.9261 3.2239 0.1443 C 0 0 0 0 0 0 2.7069 3.9164 0.2755 C 0 0 0 0 0 0 1.4811 3.2246 0.2763 C 0 0 0 0 0 0 1.4443 1.8212 0.1453 C 0 0 0 0 0 0 2.6661 1.1237 0.0121 C 0 0 0 0 0 0 3.8943 1.8136 0.0107 C 0 0 0 0 0 0 0.1341 1.1448 0.1526 C 0 0 0 0 0 0 -0.0909 -0.1786 0.0448 C 0 0 0 0 0 0 -1.3494 -0.8572 0.0492 C 0 0 0 0 0 0 -1.5726 -2.2210 -0.0513 C 0 0 0 0 0 0 -0.7089 -3.3247 -0.1849 C 0 0 0 0 0 0 -1.2858 -4.6126 -0.2617 C 0 0 0 0 0 0 -2.6916 -4.7740 -0.2044 C 0 0 0 0 0 0 -3.5377 -3.6500 -0.0698 C 0 0 0 0 0 0 -2.9475 -2.3779 0.0048 C 0 0 0 0 0 0 -3.6073 -1.2085 0.1341 N 0 0 0 0 0 0 -2.7915 0.7191 0.2492 H 0 0 0 0 0 0 -2.5987 -0.2678 0.1603 N 0 0 0 0 0 0 8.6725 4.4547 2.5400 H 0 0 0 0 0 0 7.4193 5.3989 3.3458 H 0 0 0 0 0 0 7.0414 3.8023 2.7286 H 0 0 0 0 0 0 7.4983 7.1169 0.1107 H 0 0 0 0 0 0 7.6659 7.3085 1.8489 H 0 0 0 0 0 0 8.9542 6.5331 0.9226 H 0 0 0 0 0 0 8.4021 3.9635 0.0616 H 0 0 0 0 0 0 7.3234 4.9816 -0.8618 H 0 0 0 0 0 0 6.4676 2.5883 0.8183 H 0 0 0 0 0 0 6.3721 2.7774 -0.9348 H 0 0 0 0 0 0 2.7017 4.9922 0.3729 H 0 0 0 0 0 0 0.5616 3.7839 0.3766 H 0 0 0 0 0 0 2.6834 0.0498 -0.0939 H 0 0 0 0 0 0 4.7910 1.2234 -0.0984 H 0 0 0 0 0 0 -0.7228 1.7944 0.2557 H 0 0 0 0 0 0 0.7532 -0.8402 -0.0595 H 0 0 0 0 0 0 0.3619 -3.1975 -0.2286 H 0 0 0 0 0 0 -0.6515 -5.4816 -0.3651 H 0 0 0 0 0 0 -3.1233 -5.7624 -0.2641 H 0 0 0 0 0 0 -4.6111 -3.7594 -0.0251 H 0 0 0 0 0 0 7.2240 5.3161 1.2242 N 0 3 0 0 0 0 6.2251 5.4919 1.2682 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 44 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03820635 > 58.9 > 9.98709e-05 > 1 > ZINC03820635-1766 $$$$ ZINC03820635 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.6111 4.7090 2.5220 C 0 0 0 0 0 0 7.8714 6.6341 1.0157 C 0 0 0 0 0 0 7.4037 4.4045 0.0615 C 0 0 0 0 0 0 6.3229 3.3126 0.0153 C 0 0 0 0 0 0 5.0778 3.9807 0.1579 O 0 0 0 0 0 0 3.9261 3.2239 0.1443 C 0 0 0 0 0 0 2.7069 3.9164 0.2755 C 0 0 0 0 0 0 1.4811 3.2246 0.2763 C 0 0 0 0 0 0 1.4443 1.8212 0.1453 C 0 0 0 0 0 0 2.6661 1.1237 0.0121 C 0 0 0 0 0 0 3.8943 1.8136 0.0107 C 0 0 0 0 0 0 0.1341 1.1448 0.1526 C 0 0 0 0 0 0 -0.0909 -0.1786 0.0448 C 0 0 0 0 0 0 -1.3494 -0.8572 0.0492 C 0 0 0 0 0 0 -1.5726 -2.2210 -0.0513 C 0 0 0 0 0 0 -0.7089 -3.3247 -0.1849 C 0 0 0 0 0 0 -1.2858 -4.6126 -0.2617 C 0 0 0 0 0 0 -2.6916 -4.7740 -0.2044 C 0 0 0 0 0 0 -3.5377 -3.6500 -0.0698 C 0 0 0 0 0 0 -2.9475 -2.3779 0.0048 C 0 0 0 0 0 0 -3.6073 -1.2085 0.1341 N 0 0 0 0 0 0 -2.7915 0.7191 0.2492 H 0 0 0 0 0 0 -2.5987 -0.2678 0.1603 N 0 0 0 0 0 0 8.6725 4.4547 2.5400 H 0 0 0 0 0 0 7.4193 5.3989 3.3458 H 0 0 0 0 0 0 7.0414 3.8023 2.7286 H 0 0 0 0 0 0 7.4983 7.1169 0.1107 H 0 0 0 0 0 0 7.6659 7.3085 1.8489 H 0 0 0 0 0 0 8.9542 6.5331 0.9226 H 0 0 0 0 0 0 8.4021 3.9635 0.0616 H 0 0 0 0 0 0 7.3234 4.9816 -0.8618 H 0 0 0 0 0 0 6.4676 2.5883 0.8183 H 0 0 0 0 0 0 6.3721 2.7774 -0.9348 H 0 0 0 0 0 0 2.7017 4.9922 0.3729 H 0 0 0 0 0 0 0.5616 3.7839 0.3766 H 0 0 0 0 0 0 2.6834 0.0498 -0.0939 H 0 0 0 0 0 0 4.7910 1.2234 -0.0984 H 0 0 0 0 0 0 -0.7228 1.7944 0.2557 H 0 0 0 0 0 0 0.7532 -0.8402 -0.0595 H 0 0 0 0 0 0 0.3619 -3.1975 -0.2286 H 0 0 0 0 0 0 -0.6515 -5.4816 -0.3651 H 0 0 0 0 0 0 -3.1233 -5.7624 -0.2641 H 0 0 0 0 0 0 -4.6111 -3.7594 -0.0251 H 0 0 0 0 0 0 7.2240 5.3161 1.2242 N 0 3 0 0 0 0 6.2251 5.4919 1.2682 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 44 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03820635 > 58.9 > 9.98709e-05 > 1 > ZINC03820635-1767 $$$$ ZINC03821726 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.5974 1.5290 -0.8661 C 0 0 0 0 0 0 -0.3616 0.0589 -0.4978 C 0 0 0 0 0 0 0.6989 -0.6062 -1.3982 C 0 0 0 0 0 0 1.1585 -2.4800 0.2083 C 0 0 0 0 0 0 2.5283 -1.9768 0.7128 C 0 0 0 0 0 0 2.8239 -2.4429 2.1434 C 0 0 0 0 0 0 1.6917 -2.7340 -2.2304 C 0 0 2 0 0 0 2.6882 -2.2926 -2.1590 H 0 0 0 0 0 0 1.2557 -2.5118 -3.7056 C 0 0 0 0 0 0 1.8093 -3.7238 -4.3998 C 0 0 0 0 0 0 1.9549 -3.9230 -5.7821 C 0 0 0 0 0 0 2.4848 -5.1536 -6.2267 C 0 0 0 0 0 0 2.8665 -6.1628 -5.3037 C 0 0 0 0 0 0 2.7071 -5.9363 -3.9156 C 0 0 0 0 0 0 2.1757 -4.7062 -3.4895 C 0 0 0 0 0 0 1.9057 -4.2671 -2.0778 C 0 0 0 0 0 0 3.3613 -7.3479 -5.7044 N 0 0 0 0 0 0 3.9039 -7.8717 -7.2565 S 0 0 0 0 0 0 4.4847 -9.1972 -7.0053 O 0 0 0 0 0 0 2.7622 -7.6872 -8.1640 O 0 0 0 0 0 0 5.2128 -6.7190 -7.6675 C 0 0 0 0 0 0 5.0227 -5.7671 -8.6889 C 0 0 0 0 0 0 6.0568 -4.8598 -8.9968 C 0 0 0 0 0 0 7.2727 -4.9099 -8.2845 C 0 0 0 0 0 0 7.4595 -5.8667 -7.2656 C 0 0 0 0 0 0 6.4267 -6.7748 -6.9556 C 0 0 0 0 0 0 0.3155 2.1187 -0.7699 H 0 0 0 0 0 0 -0.9585 1.6366 -1.8899 H 0 0 0 0 0 0 -1.3446 1.9793 -0.2105 H 0 0 0 0 0 0 -0.0594 0.0249 0.5497 H 0 0 0 0 0 0 -1.3107 -0.4748 -0.5698 H 0 0 0 0 0 0 0.4092 -0.4094 -2.4307 H 0 0 0 0 0 0 1.6655 -0.1171 -1.2660 H 0 0 0 0 0 0 0.3747 -2.1311 0.8810 H 0 0 0 0 0 0 1.1169 -3.5652 0.3047 H 0 0 0 0 0 0 3.3339 -2.3283 0.0675 H 0 0 0 0 0 0 2.5702 -0.8872 0.6973 H 0 0 0 0 0 0 3.7941 -2.0741 2.4803 H 0 0 0 0 0 0 2.0758 -2.0772 2.8483 H 0 0 0 0 0 0 2.8478 -3.5312 2.2162 H 0 0 0 0 0 0 0.1714 -2.5119 -3.8264 H 0 0 0 0 0 0 1.6611 -1.5944 -4.1358 H 0 0 0 0 0 0 1.6611 -3.1670 -6.4967 H 0 0 0 0 0 0 2.5732 -5.3158 -7.2904 H 0 0 0 0 0 0 2.9814 -6.6932 -3.1944 H 0 0 0 0 0 0 2.7379 -4.5163 -1.4173 H 0 0 0 0 0 0 1.0091 -4.7831 -1.7313 H 0 0 0 0 0 0 3.4690 -8.0653 -5.0066 H 0 0 0 0 0 0 4.0908 -5.7448 -9.2354 H 0 0 0 0 0 0 5.9210 -4.1323 -9.7846 H 0 0 0 0 0 0 8.0682 -4.2190 -8.5273 H 0 0 0 0 0 0 8.3968 -5.9094 -6.7291 H 0 0 0 0 0 0 6.5578 -7.5198 -6.1843 H 0 0 0 0 0 0 0.8296 -2.0813 -1.1959 N 0 3 0 0 0 0 -0.0952 -2.4560 -1.3625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 54 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 9 1 0 0 0 7 54 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03821726 > 7_R_54_16_9_8 > 49.4718 > 7.15664e-05 > 1 > 7_R_54_16_9_8 > 7_R_54_16_9_8 > ZINC03821726-1768 $$$$ ZINC03822606 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.2373 2.1858 0.6155 C 0 0 0 0 0 0 -1.5435 0.9545 0.4612 O 0 0 0 0 0 0 -0.2439 0.9872 -0.0115 C 0 0 0 0 0 0 0.4023 2.1864 -0.4088 C 0 0 0 0 0 0 1.7119 2.1642 -0.9228 C 0 0 0 0 0 0 2.3960 0.9442 -1.0521 C 0 0 0 0 0 0 1.7703 -0.2524 -0.6609 C 0 0 0 0 0 0 0.4607 -0.2425 -0.1328 C 0 0 0 0 0 0 -0.0989 -1.4205 0.2365 N 0 0 0 0 0 0 -0.7569 -1.6122 1.5260 C 0 0 0 0 0 0 -2.2162 -2.0622 1.3427 C 0 0 0 0 0 0 -1.6430 -2.9932 -0.8674 C 0 0 0 0 0 0 -0.1816 -2.5488 -0.6840 C 0 0 0 0 0 0 -3.6760 -3.7791 0.2885 C 0 0 0 0 0 0 -4.1803 -4.5228 1.5417 C 0 0 0 0 0 0 -5.4996 -5.1892 1.2685 C 0 0 0 0 0 0 -6.7216 -4.8464 1.7836 C 0 0 0 0 0 0 -7.6437 -5.6893 1.2182 N 0 0 0 0 0 0 -7.0809 -6.5623 0.3678 N 0 0 0 0 0 0 -8.6420 -5.6870 1.3956 H 0 0 0 0 0 0 -5.7831 -6.3064 0.4117 C 0 0 0 0 0 0 -4.9007 -7.1291 -0.4180 C 0 0 0 0 0 0 -5.2362 -7.8521 -1.5351 C 0 0 0 0 0 0 -4.1335 -8.5533 -2.1068 C 0 0 0 0 0 0 -2.9658 -8.3624 -1.4152 C 0 0 0 0 0 0 -3.2035 -7.3210 -0.0382 S 0 0 0 0 0 0 -3.2306 1.9919 1.0200 H 0 0 0 0 0 0 -1.7240 2.8501 1.3123 H 0 0 0 0 0 0 -2.3670 2.6943 -0.3409 H 0 0 0 0 0 0 -0.0857 3.1462 -0.3383 H 0 0 0 0 0 0 2.1913 3.0862 -1.2216 H 0 0 0 0 0 0 3.4023 0.9271 -1.4465 H 0 0 0 0 0 0 2.3167 -1.1793 -0.7536 H 0 0 0 0 0 0 -0.1977 -2.3601 2.0906 H 0 0 0 0 0 0 -0.7135 -0.7003 2.1252 H 0 0 0 0 0 0 -2.8067 -1.2453 0.9242 H 0 0 0 0 0 0 -2.6397 -2.2830 2.3223 H 0 0 0 0 0 0 -2.1946 -2.2214 -1.4085 H 0 0 0 0 0 0 -1.6681 -3.8917 -1.4866 H 0 0 0 0 0 0 0.2405 -2.2830 -1.6556 H 0 0 0 0 0 0 0.4275 -3.3680 -0.2980 H 0 0 0 0 0 0 -4.3638 -2.9753 0.0184 H 0 0 0 0 0 0 -3.6887 -4.4730 -0.5532 H 0 0 0 0 0 0 -3.4468 -5.2566 1.8754 H 0 0 0 0 0 0 -4.2872 -3.8268 2.3737 H 0 0 0 0 0 0 -7.0156 -4.0775 2.4847 H 0 0 0 0 0 0 -6.2344 -7.9019 -1.9476 H 0 0 0 0 0 0 -4.2412 -9.1736 -2.9861 H 0 0 0 0 0 0 -1.9952 -8.7948 -1.6188 H 0 0 0 0 0 0 -2.2991 -3.2452 0.4439 N 0 3 0 0 0 0 -1.7432 -3.9675 0.8775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 50 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 46 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03822606 > 54.4462 > 4.70031e-05 > 1 > ZINC03822606-1769 $$$$ ZINC03823043 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.4628 2.6008 -0.4331 C 0 0 0 0 0 0 7.8001 0.9285 1.2304 C 0 0 0 0 0 0 6.0595 2.2313 0.0059 C 0 0 0 0 0 0 4.9007 1.2012 0.0407 C 0 0 0 0 0 0 3.5826 1.8324 0.0270 N 0 0 0 0 0 0 2.3727 1.2269 0.0308 C 0 0 0 0 0 0 1.1639 1.9453 0.0283 C 0 0 0 0 0 0 -0.0874 1.3063 0.0322 C 0 0 0 0 0 0 -0.1251 -0.1151 0.0388 C 0 0 0 0 0 0 -1.3190 -0.8746 0.0431 C 0 0 0 0 0 0 -1.2779 -2.2848 0.0495 C 0 0 0 0 0 0 -0.0406 -2.9548 0.0516 C 0 0 0 0 0 0 1.1559 -2.2160 0.0474 C 0 0 0 0 0 0 1.1208 -0.8095 0.0410 C 0 0 0 0 0 0 0.0325 -4.3136 0.0578 O 0 0 0 0 0 0 -1.1206 2.3655 0.0280 C 0 0 0 0 0 0 -2.5337 2.3325 0.0291 C 0 0 0 0 0 0 -3.2511 3.5496 0.0241 C 0 0 0 0 0 0 -2.5763 4.7906 0.0179 C 0 0 0 0 0 0 -1.1676 4.8322 0.0168 C 0 0 0 0 0 0 -0.4708 3.6112 0.0219 C 0 0 0 0 0 0 0.9810 3.4049 0.0218 C 0 0 0 0 0 0 1.8935 4.2331 0.0175 O 0 0 0 0 0 0 8.5486 3.4133 0.2914 H 0 0 0 0 0 0 9.4418 2.1242 -0.5156 H 0 0 0 0 0 0 8.2395 3.0408 -1.4068 H 0 0 0 0 0 0 7.1154 0.1148 1.4709 H 0 0 0 0 0 0 8.7957 0.4875 1.1486 H 0 0 0 0 0 0 7.8153 1.6198 2.0755 H 0 0 0 0 0 0 5.9370 2.8527 -0.8843 H 0 0 0 0 0 0 5.9938 2.9080 0.8611 H 0 0 0 0 0 0 4.9606 0.5817 0.9367 H 0 0 0 0 0 0 4.9664 0.5302 -0.8177 H 0 0 0 0 0 0 3.5390 2.8517 0.0278 H 0 0 0 0 0 0 -2.2891 -0.4140 0.0417 H 0 0 0 0 0 0 -2.2057 -2.8433 0.0527 H 0 0 0 0 0 0 2.0800 -2.7740 0.0491 H 0 0 0 0 0 0 -0.7936 -4.7773 0.0597 H 0 0 0 0 0 0 -3.1048 1.4210 0.0337 H 0 0 0 0 0 0 -4.3330 3.5357 0.0249 H 0 0 0 0 0 0 -3.1447 5.7114 0.0141 H 0 0 0 0 0 0 -0.6426 5.7780 0.0121 H 0 0 0 0 0 0 7.4222 1.6195 -0.0302 N 0 3 0 0 0 0 7.4306 0.9170 -0.7600 H 0 0 0 0 0 0 2.2947 -0.1245 0.0371 N 0 3 0 0 0 0 3.1400 -0.6915 0.0386 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 43 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 45 2 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 2 43 1 45 1 M END > ZINC03823043 > 120.305 > 7.7144e-05 > 1 > ZINC03823043-1770 $$$$ ZINC03823045 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 7.7518 0.9040 -1.3660 C 0 0 0 0 0 0 8.4491 2.5852 0.2742 C 0 0 0 0 0 0 6.0374 2.2071 -0.1062 C 0 0 0 0 0 0 4.8797 1.1748 -0.1081 C 0 0 0 0 0 0 3.5630 1.8070 -0.0678 N 0 0 0 0 0 0 2.3506 1.2074 -0.0375 C 0 0 0 0 0 0 1.1483 1.9360 -0.0136 C 0 0 0 0 0 0 -0.1073 1.3075 0.0181 C 0 0 0 0 0 0 -0.1547 -0.1129 0.0260 C 0 0 0 0 0 0 -1.3540 -0.8611 0.0570 C 0 0 0 0 0 0 -1.3211 -2.2704 0.0632 C 0 0 0 0 0 0 -0.0915 -2.9531 0.0386 C 0 0 0 0 0 0 1.1144 -2.2245 0.0074 C 0 0 0 0 0 0 1.0856 -0.8177 0.0011 C 0 0 0 0 0 0 -1.1321 2.3748 0.0363 C 0 0 0 0 0 0 -2.5451 2.3531 0.0686 C 0 0 0 0 0 0 -3.2528 3.5759 0.0789 C 0 0 0 0 0 0 -2.5684 4.8114 0.0574 C 0 0 0 0 0 0 -1.1598 4.8418 0.0251 C 0 0 0 0 0 0 -0.4729 3.6153 0.0154 C 0 0 0 0 0 0 0.9767 3.3970 -0.0167 C 0 0 0 0 0 0 1.8957 4.2178 -0.0417 O 0 0 0 0 0 0 7.7458 1.5921 -2.2139 H 0 0 0 0 0 0 8.7501 0.4654 -1.3058 H 0 0 0 0 0 0 7.0633 0.0881 -1.5873 H 0 0 0 0 0 0 8.2478 3.0288 1.2511 H 0 0 0 0 0 0 9.4312 2.1118 0.3353 H 0 0 0 0 0 0 8.5152 3.3948 -0.4555 H 0 0 0 0 0 0 5.9498 2.8795 -0.9630 H 0 0 0 0 0 0 5.9347 2.8330 0.7834 H 0 0 0 0 0 0 4.9654 0.5093 0.7527 H 0 0 0 0 0 0 4.9190 0.5503 -1.0017 H 0 0 0 0 0 0 3.5213 2.8263 -0.0772 H 0 0 0 0 0 0 -2.3209 -0.3934 0.0768 H 0 0 0 0 0 0 -2.2459 -2.8358 0.0872 H 0 0 0 0 0 0 -0.0785 -4.0363 0.0438 H 0 0 0 0 0 0 2.0381 -2.7837 -0.0107 H 0 0 0 0 0 0 -3.1230 1.4460 0.0861 H 0 0 0 0 0 0 -4.3344 3.5703 0.1036 H 0 0 0 0 0 0 -3.1295 5.7367 0.0657 H 0 0 0 0 0 0 -0.6275 5.7834 0.0085 H 0 0 0 0 0 0 7.4020 1.5991 -0.0996 N 0 3 0 0 0 0 7.4297 0.9001 0.6330 H 0 0 0 0 0 0 2.2636 -0.1440 -0.0291 N 0 3 0 0 0 0 3.1043 -0.7164 -0.0450 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 42 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 44 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 M CHG 2 42 1 44 1 M END > ZINC03823045 > 124.728 > 9.12534e-05 > 1 > ZINC03823045-1771 $$$$ ZINC03823049 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 4.4124 9.1614 3.3494 C 0 0 0 0 0 0 5.8161 10.4871 1.8412 C 0 0 0 0 0 0 5.7133 8.0367 1.5414 C 0 0 0 0 0 0 4.8018 6.8049 1.2997 C 0 0 0 0 0 0 5.5450 5.6387 0.8267 N 0 0 0 0 0 0 5.0621 4.4172 0.5020 C 0 0 0 0 0 0 5.8907 3.3673 0.0681 C 0 0 0 0 0 0 5.3839 2.1011 -0.2679 C 0 0 0 0 0 0 3.9842 1.8787 -0.1639 C 0 0 0 0 0 0 3.3646 0.6417 -0.4767 C 0 0 0 0 0 0 1.9725 0.5388 -0.3362 C 0 0 0 0 0 0 1.2015 1.5962 0.0928 C 0 0 0 0 0 0 1.7688 2.8385 0.4138 C 0 0 0 0 0 0 3.1685 2.9731 0.2824 C 0 0 0 0 0 0 -0.1008 1.2243 0.1374 O 0 0 0 0 0 0 -0.1333 -0.1184 -0.2819 C 0 0 0 0 0 0 1.1786 -0.5327 -0.5753 O 0 0 0 0 0 0 6.5330 1.2625 -0.6751 C 0 0 0 0 0 0 6.6403 -0.0779 -1.1108 C 0 0 0 0 0 0 7.9140 -0.5976 -1.4329 C 0 0 0 0 0 0 9.0733 0.2022 -1.3250 C 0 0 0 0 0 0 8.9749 1.5395 -0.8914 C 0 0 0 0 0 0 7.6994 2.0391 -0.5754 C 0 0 0 0 0 0 7.3514 3.3845 -0.1081 C 0 0 0 0 0 0 8.0789 4.3556 0.1076 O 0 0 0 0 0 0 5.1928 9.0058 4.0970 H 0 0 0 0 0 0 3.8783 10.0755 3.6174 H 0 0 0 0 0 0 3.6960 8.3437 3.4323 H 0 0 0 0 0 0 6.1587 10.6204 0.8133 H 0 0 0 0 0 0 5.2488 11.3815 2.1066 H 0 0 0 0 0 0 6.6961 10.4480 2.4865 H 0 0 0 0 0 0 6.4876 7.7997 2.2749 H 0 0 0 0 0 0 6.2363 8.2622 0.6091 H 0 0 0 0 0 0 4.0337 7.0427 0.5616 H 0 0 0 0 0 0 4.2868 6.5185 2.2177 H 0 0 0 0 0 0 6.5576 5.7236 0.7331 H 0 0 0 0 0 0 3.8955 -0.2271 -0.8165 H 0 0 0 0 0 0 1.1126 3.6285 0.7441 H 0 0 0 0 0 0 -0.5494 -0.7439 0.5103 H 0 0 0 0 0 0 -0.7581 -0.2136 -1.1721 H 0 0 0 0 0 0 5.7963 -0.7371 -1.2136 H 0 0 0 0 0 0 8.0069 -1.6223 -1.7674 H 0 0 0 0 0 0 10.0394 -0.2154 -1.5768 H 0 0 0 0 0 0 9.8576 2.1590 -0.8059 H 0 0 0 0 0 0 4.9834 9.2641 1.9809 N 0 3 0 0 0 0 4.2035 9.4076 1.3506 H 0 0 0 0 0 0 3.7333 4.1698 0.5894 N 0 3 0 0 0 0 3.0939 4.8993 0.8982 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 45 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 47 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 M CHG 2 45 1 47 1 M END > ZINC03823049 > 129.449 > 5.90539e-05 > 1 > ZINC03823049-1772 $$$$ ZINC03823451 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.0325 2.1152 0.4493 C 0 0 0 0 0 0 -0.9817 2.1815 -0.9517 C 0 0 0 0 0 0 -0.2500 0.0447 0.0824 C 0 0 0 0 0 0 -1.6170 -0.6325 0.3026 C 0 0 0 0 0 0 -1.5046 -2.1239 0.2472 C 0 0 0 0 0 0 -1.8842 -2.9500 -0.7890 C 0 0 0 0 0 0 -1.6293 -4.2669 -0.5221 O 0 0 0 0 0 0 -1.0812 -4.3175 0.7404 C 0 0 0 0 0 0 -0.9884 -3.0044 1.2627 C 0 0 0 0 0 0 -0.4464 -2.8669 2.5616 C 0 0 0 0 0 0 -0.0070 -3.9899 3.3067 C 0 0 0 0 0 0 -0.1194 -5.2804 2.7349 C 0 0 0 0 0 0 -0.6589 -5.4510 1.4462 C 0 0 0 0 0 0 0.5547 -3.8204 4.6598 C 0 0 0 0 0 0 0.1926 -4.6771 5.7231 C 0 0 0 0 0 0 0.7458 -4.4864 7.0051 C 0 0 0 0 0 0 1.6553 -3.4228 7.1742 C 0 0 0 0 0 0 2.0138 -2.5904 6.1748 N 0 0 0 0 0 0 1.4831 -2.8010 4.9573 C 0 0 0 0 0 0 0.3604 -5.3939 8.1170 C 0 0 0 0 0 0 -0.4366 -6.3225 7.9826 O 0 0 0 0 0 0 0.9675 -5.0971 9.2773 O 0 0 0 0 0 0 0.6969 -5.8864 10.4240 C 0 0 0 0 0 0 1.7121 1.9267 -0.3841 H 0 0 0 0 0 0 0.9662 3.1953 0.5916 H 0 0 0 0 0 0 1.4831 1.6986 1.3519 H 0 0 0 0 0 0 -2.0134 1.8466 -1.0603 H 0 0 0 0 0 0 -1.0136 3.2643 -0.8186 H 0 0 0 0 0 0 -0.4599 1.9763 -1.8883 H 0 0 0 0 0 0 0.1649 -0.2400 -0.8869 H 0 0 0 0 0 0 0.4417 -0.3441 0.8327 H 0 0 0 0 0 0 -2.0286 -0.3391 1.2698 H 0 0 0 0 0 0 -2.3394 -0.3016 -0.4440 H 0 0 0 0 0 0 -2.3330 -2.7725 -1.7576 H 0 0 0 0 0 0 -0.3877 -1.8855 3.0018 H 0 0 0 0 0 0 0.2140 -6.1525 3.2823 H 0 0 0 0 0 0 -0.7495 -6.4321 1.0041 H 0 0 0 0 0 0 -0.5158 -5.4752 5.5507 H 0 0 0 0 0 0 2.1155 -3.2156 8.1293 H 0 0 0 0 0 0 1.8074 -2.1176 4.1863 H 0 0 0 0 0 0 -0.3626 -5.8488 10.6809 H 0 0 0 0 0 0 0.9766 -6.9271 10.2544 H 0 0 0 0 0 0 1.2674 -5.5147 11.2750 H 0 0 0 0 0 0 -0.3060 1.5266 0.1970 N 0 3 0 0 0 0 -0.8582 1.7308 1.0199 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 44 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03823451 > 14.7058 > 9.96112e-05 > 1 > ZINC03823451-1773 $$$$ ZINC03823826 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.2573 2.8267 -0.4924 C 0 0 0 0 0 0 0.4938 2.5723 0.6768 C 0 0 0 0 0 0 -0.9103 2.7476 0.6815 C 0 0 0 0 0 0 -1.5073 3.1817 -0.5160 C 0 0 0 0 0 0 -0.7588 3.4264 -1.6506 C 0 0 0 0 0 0 0.6347 3.2621 -1.6854 C 0 0 0 0 0 0 -1.6528 3.8361 -2.6398 N 0 0 0 0 0 0 -1.3723 4.0902 -3.5741 H 0 0 0 0 0 0 -2.8954 3.8401 -2.1422 C 0 0 0 0 0 0 -3.9346 4.1047 -2.7604 O 0 0 0 0 0 0 -2.8482 3.4503 -0.8493 N 0 0 0 0 0 0 -3.9691 3.4148 0.0961 C 0 0 0 0 0 0 -4.9825 2.2787 -0.1842 C 0 0 0 0 0 0 -6.3637 2.7678 -0.6714 C 0 0 0 0 0 0 -7.2458 4.3809 -2.3502 C 0 0 0 0 0 0 -7.0626 4.9254 -3.7841 C 0 0 0 0 0 0 -7.1407 3.8801 -4.8113 N 0 0 0 0 0 0 -6.3319 2.6871 -4.5248 C 0 0 0 0 0 0 -6.5070 2.1616 -3.0829 C 0 0 0 0 0 0 -7.6603 4.1171 -6.0463 C 0 0 0 0 0 0 -7.7284 5.4081 -6.6259 C 0 0 0 0 0 0 -8.2822 5.5744 -7.9140 C 0 0 0 0 0 0 -8.7660 4.4483 -8.6052 C 0 0 0 0 0 0 -8.6843 3.1839 -7.9961 C 0 0 0 0 0 0 2.3296 2.6871 -0.4691 H 0 0 0 0 0 0 0.9949 2.2415 1.5765 H 0 0 0 0 0 0 -1.4826 2.5515 1.5761 H 0 0 0 0 0 0 1.2157 3.4581 -2.5756 H 0 0 0 0 0 0 -3.5765 3.2970 1.1068 H 0 0 0 0 0 0 -4.4551 4.3919 0.1028 H 0 0 0 0 0 0 -4.5602 1.5216 -0.8468 H 0 0 0 0 0 0 -5.1439 1.7535 0.7598 H 0 0 0 0 0 0 -7.1022 1.9703 -0.5659 H 0 0 0 0 0 0 -6.6996 3.5635 -0.0032 H 0 0 0 0 0 0 -8.2796 4.0644 -2.1965 H 0 0 0 0 0 0 -7.0549 5.1859 -1.6375 H 0 0 0 0 0 0 -6.0960 5.4255 -3.8724 H 0 0 0 0 0 0 -7.8235 5.6876 -3.9606 H 0 0 0 0 0 0 -5.2858 2.9459 -4.6980 H 0 0 0 0 0 0 -6.5482 1.8796 -5.2248 H 0 0 0 0 0 0 -5.7829 1.3656 -2.9003 H 0 0 0 0 0 0 -7.4966 1.7144 -2.9692 H 0 0 0 0 0 0 -7.3482 6.2863 -6.1233 H 0 0 0 0 0 0 -8.3340 6.5539 -8.3718 H 0 0 0 0 0 0 -9.1962 4.5541 -9.5956 H 0 0 0 0 0 0 -9.0396 2.2720 -8.4657 H 0 0 0 0 0 0 -6.3335 3.2434 -2.0812 N 0 3 0 0 0 0 -5.3877 3.6165 -2.2350 H 0 0 0 0 0 0 -8.1419 3.0705 -6.7595 N 0 3 0 0 0 0 -8.1227 2.1297 -6.3627 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 49 2 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03823826 > 114.829 > 0.000123816 > 1 > ZINC03823826-1774 $$$$ ZINC03823852 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.2915 -2.7062 -3.2697 C 0 0 0 0 0 0 5.2519 -1.9067 -3.9119 C 0 0 0 0 0 0 5.6652 -0.6955 -3.3273 C 0 0 0 0 0 0 5.1184 -0.2624 -2.0927 C 0 0 0 0 0 0 4.1625 -1.0840 -1.4416 C 0 0 0 0 0 0 3.7528 -2.2971 -2.0373 C 0 0 0 0 0 0 3.5686 -0.6946 -0.0920 C 0 0 0 0 0 0 2.6906 0.5498 -0.1147 C 0 0 0 0 0 0 1.9033 0.8885 -1.2342 C 0 0 0 0 0 0 1.1639 2.0828 -1.2110 C 0 0 0 0 0 0 1.2206 2.9576 -0.1843 N 0 0 0 0 0 0 1.8654 2.5728 0.9360 C 0 0 0 0 0 0 2.6455 1.4066 1.0022 C 0 0 0 0 0 0 5.4868 0.9256 -1.4948 O 0 0 0 0 0 0 6.0168 1.9487 -2.3363 C 0 0 0 0 0 0 5.8927 3.2975 -1.5932 C 0 0 2 0 0 0 4.4851 3.5015 -0.9657 C 0 0 0 0 0 0 3.7385 5.0452 -2.6908 C 0 0 0 0 0 0 5.0620 4.7980 -3.4676 C 0 0 0 0 0 0 6.2203 4.5474 -2.4675 C 0 0 0 0 0 0 6.2586 5.8007 -1.5525 C 0 0 0 0 0 0 4.9418 5.8878 -0.7340 C 0 0 0 0 0 0 6.8529 3.2386 -0.5603 O 0 0 0 0 0 0 3.9765 -3.6391 -3.7167 H 0 0 0 0 0 0 5.6774 -2.2283 -4.8521 H 0 0 0 0 0 0 6.4175 -0.1214 -3.8464 H 0 0 0 0 0 0 3.0240 -2.9289 -1.5493 H 0 0 0 0 0 0 4.3938 -0.5438 0.6049 H 0 0 0 0 0 0 2.9803 -1.5199 0.3108 H 0 0 0 0 0 0 1.8657 0.2442 -2.1025 H 0 0 0 0 0 0 0.5750 2.3796 -2.0664 H 0 0 0 0 0 0 1.8293 3.2557 1.7721 H 0 0 0 0 0 0 3.1905 1.1710 1.9061 H 0 0 0 0 0 0 7.0545 1.7376 -2.6021 H 0 0 0 0 0 0 5.4426 1.9861 -3.2625 H 0 0 0 0 0 0 3.7864 2.7952 -1.4053 H 0 0 0 0 0 0 4.4993 3.3022 0.1062 H 0 0 0 0 0 0 2.9610 4.3582 -3.0307 H 0 0 0 0 0 0 3.3629 6.0515 -2.8869 H 0 0 0 0 0 0 5.2899 5.6613 -4.0957 H 0 0 0 0 0 0 4.9488 3.9636 -4.1601 H 0 0 0 0 0 0 7.1704 4.4250 -2.9911 H 0 0 0 0 0 0 6.3915 6.7009 -2.1550 H 0 0 0 0 0 0 7.1197 5.7729 -0.8818 H 0 0 0 0 0 0 4.5137 6.8891 -0.8063 H 0 0 0 0 0 0 5.1442 5.7143 0.3250 H 0 0 0 0 0 0 6.9371 2.3323 -0.2838 H 0 0 0 0 0 0 3.9698 4.8717 -1.2294 N 0 3 0 0 0 0 3.0875 4.9694 -0.7408 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 48 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03823852 > 16_R_23_15_17_20 > 28.5623 > 8.5438e-05 > 1 > 16_R_23_15_17_20 > 16_R_23_15_17_20 > ZINC03823852-1775 $$$$ ZINC03823858 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.1978 -5.7906 3.0340 C 0 0 0 0 0 0 -0.4769 -4.4617 2.6732 C 0 0 0 0 0 0 -0.4220 -4.0863 1.3179 C 0 0 0 0 0 0 -0.0804 -5.0924 0.3806 C 0 0 0 0 0 0 0.1880 -6.3680 0.7193 N 0 0 0 0 0 0 0.1292 -6.7055 2.0206 C 0 0 0 0 0 0 -0.7023 -2.7737 1.0013 O 0 0 0 0 0 0 -0.6358 -2.3859 -0.3661 C 0 0 0 0 0 0 -0.9623 -0.8921 -0.4778 C 0 0 0 0 0 0 0.1678 -0.1388 -0.0557 O 0 0 0 0 0 0 0.0659 1.2332 -0.0163 C 0 0 0 0 0 0 -1.0695 1.9648 -0.4449 C 0 0 0 0 0 0 -1.0815 3.3718 -0.3667 C 0 0 0 0 0 0 0.0375 4.0631 0.1387 C 0 0 0 0 0 0 1.1694 3.3419 0.5655 C 0 0 0 0 0 0 1.1789 1.9362 0.4853 C 0 0 0 0 0 0 0.0257 5.5139 0.2192 C 0 0 0 0 0 0 0.0279 6.7321 0.2980 C 0 0 0 0 0 0 0.0390 8.2035 0.4104 C 0 0 2 0 0 0 0.1197 8.9009 -0.9877 C 0 0 0 0 0 0 0.9153 10.9398 0.1053 C 0 0 0 0 0 0 1.0692 10.2562 1.4883 C 0 0 0 0 0 0 1.2181 8.7256 1.2920 C 0 0 0 0 0 0 2.5528 8.5225 0.5303 C 0 0 0 0 0 0 2.5170 9.3232 -0.8006 C 0 0 0 0 0 0 -1.1621 8.6222 1.0168 O 0 0 0 0 0 0 -0.2334 -6.1046 4.0665 H 0 0 0 0 0 0 -0.7317 -3.7334 3.4290 H 0 0 0 0 0 0 -0.0177 -4.8868 -0.6771 H 0 0 0 0 0 0 0.3495 -7.7352 2.2611 H 0 0 0 0 0 0 -1.3719 -2.9544 -0.9367 H 0 0 0 0 0 0 0.3494 -2.5849 -0.7910 H 0 0 0 0 0 0 -1.8448 -0.6583 0.1199 H 0 0 0 0 0 0 -1.1836 -0.6518 -1.5186 H 0 0 0 0 0 0 -1.9446 1.4693 -0.8371 H 0 0 0 0 0 0 -1.9573 3.9121 -0.6957 H 0 0 0 0 0 0 2.0347 3.8548 0.9593 H 0 0 0 0 0 0 2.0472 1.3842 0.8159 H 0 0 0 0 0 0 0.3491 8.1863 -1.7815 H 0 0 0 0 0 0 -0.8394 9.3431 -1.2658 H 0 0 0 0 0 0 1.5996 11.7860 0.0222 H 0 0 0 0 0 0 -0.0925 11.3462 -0.0031 H 0 0 0 0 0 0 0.2136 10.4918 2.1242 H 0 0 0 0 0 0 1.9390 10.6530 2.0144 H 0 0 0 0 0 0 1.2458 8.2217 2.2607 H 0 0 0 0 0 0 2.7352 7.4643 0.3353 H 0 0 0 0 0 0 3.3926 8.8531 1.1443 H 0 0 0 0 0 0 2.7426 8.6678 -1.6441 H 0 0 0 0 0 0 3.2885 10.0957 -0.7990 H 0 0 0 0 0 0 -1.5540 7.8844 1.4693 H 0 0 0 0 0 0 1.1767 9.9525 -0.9818 N 0 3 0 0 0 0 1.1499 10.4346 -1.8696 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 3 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 51 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03823858 > 19_S_26_20_18_23 > 39.7632 > 9.82779e-05 > 1 > 19_S_26_20_18_23 > 19_S_26_20_18_23 > ZINC03823858-1776 $$$$ ZINC03823859 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.3937 8.7644 8.8464 C 0 0 0 0 0 0 -7.1619 7.3793 8.7576 C 0 0 0 0 0 0 -6.0627 6.9186 8.0068 C 0 0 0 0 0 0 -5.2262 7.8826 7.4086 C 0 0 0 0 0 0 -5.4483 9.2101 7.4833 N 0 0 0 0 0 0 -6.5106 9.6394 8.1919 C 0 0 0 0 0 0 -5.7875 5.4622 7.9031 C 0 0 0 0 0 0 -6.0793 4.6928 8.8176 O 0 0 0 0 0 0 -5.1482 4.9535 6.6538 C 0 0 0 0 0 0 -4.2244 3.8880 6.7369 C 0 0 0 0 0 0 -3.6134 3.3773 5.5745 C 0 0 0 0 0 0 -3.9294 3.9214 4.3135 C 0 0 0 0 0 0 -4.8611 4.9749 4.2194 C 0 0 0 0 0 0 -5.4717 5.4848 5.3828 C 0 0 0 0 0 0 -3.3017 3.3928 3.1144 C 0 0 0 0 0 0 -2.7644 2.9418 2.1153 C 0 0 0 0 0 0 -2.0989 2.3974 0.9159 C 0 0 2 0 0 0 -3.1148 1.7379 -0.0744 C 0 0 0 0 0 0 -1.2698 0.5023 -1.1013 C 0 0 0 0 0 0 -0.2453 0.9419 -0.0239 C 0 0 0 0 0 0 -0.9995 1.3453 1.2692 C 0 0 0 0 0 0 -1.6794 0.0517 1.7860 C 0 0 0 0 0 0 -2.6018 -0.5273 0.6779 C 0 0 0 0 0 0 -1.4700 3.4531 0.2262 O 0 0 0 0 0 0 -8.2298 9.1522 9.4104 H 0 0 0 0 0 0 -7.8243 6.6852 9.2559 H 0 0 0 0 0 0 -4.3498 7.5930 6.8473 H 0 0 0 0 0 0 -6.6592 10.7082 8.2393 H 0 0 0 0 0 0 -3.9813 3.4610 7.7010 H 0 0 0 0 0 0 -2.9039 2.5667 5.6617 H 0 0 0 0 0 0 -5.1167 5.3970 3.2577 H 0 0 0 0 0 0 -6.1958 6.2829 5.2913 H 0 0 0 0 0 0 -3.2746 2.3650 -0.9541 H 0 0 0 0 0 0 -4.1015 1.6209 0.3798 H 0 0 0 0 0 0 -1.2899 1.2263 -1.9186 H 0 0 0 0 0 0 -0.9722 -0.4511 -1.5412 H 0 0 0 0 0 0 0.4554 0.1325 0.1878 H 0 0 0 0 0 0 0.3671 1.7648 -0.3975 H 0 0 0 0 0 0 -0.2973 1.7350 2.0096 H 0 0 0 0 0 0 -0.9251 -0.6850 2.0686 H 0 0 0 0 0 0 -2.2501 0.2459 2.6958 H 0 0 0 0 0 0 -3.6122 -0.6753 1.0639 H 0 0 0 0 0 0 -2.2469 -1.5114 0.3653 H 0 0 0 0 0 0 -1.3709 4.1924 0.8146 H 0 0 0 0 0 0 -2.6288 0.3929 -0.4960 N 0 3 0 0 0 0 -3.2645 0.0294 -1.1924 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 3 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 45 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03823859 > 17_S_24_18_16_21 > 38.1007 > 0.000145145 > 1 > 17_S_24_18_16_21 > 17_S_24_18_16_21 > ZINC03823859-1777 $$$$ ZINC03823999 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.2803 1.1942 0.0321 C 0 0 0 0 0 0 0.9912 1.8732 0.1208 N 0 0 0 0 0 0 0.8547 3.2827 0.0591 C 0 0 0 0 0 0 1.8892 4.2280 -0.0890 C 0 0 0 0 0 0 1.5522 5.6002 -0.1279 C 0 0 0 0 0 0 0.2009 6.0191 -0.0217 C 0 0 0 0 0 0 -0.8275 5.0584 0.1236 C 0 0 0 0 0 0 -0.4692 3.7011 0.1623 C 0 0 0 0 0 0 -1.5707 2.3729 0.3449 S 0 0 0 0 0 0 -0.2135 1.1818 0.2816 C 0 0 0 0 0 0 -0.3865 -0.0303 0.3766 O 0 0 0 0 0 0 -0.1465 7.4944 -0.0598 C 0 0 0 0 0 0 -0.2465 8.0888 1.3593 C 0 0 0 0 0 0 0.4276 10.4442 0.9248 C 0 0 0 0 0 0 -0.0734 11.8961 0.8487 C 0 0 0 0 0 0 -0.6590 12.3673 2.1949 C 0 0 0 0 0 0 -1.7446 11.3759 2.6473 C 0 0 0 0 0 0 -1.2099 9.9330 2.6887 C 0 0 0 0 0 0 -1.1960 13.8136 2.1430 C 0 0 0 0 0 0 -0.1422 14.8179 1.7142 C 0 0 0 0 0 0 0.8809 15.1939 2.6104 C 0 0 0 0 0 0 1.8666 16.1172 2.2116 C 0 0 0 0 0 0 1.8326 16.6696 0.9170 C 0 0 0 0 0 0 0.8104 16.3010 0.0217 C 0 0 0 0 0 0 -0.1762 15.3778 0.4188 C 0 0 0 0 0 0 2.1772 0.1088 0.0848 H 0 0 0 0 0 0 2.7698 1.4336 -0.9117 H 0 0 0 0 0 0 2.9292 1.5052 0.8505 H 0 0 0 0 0 0 2.9204 3.9149 -0.1743 H 0 0 0 0 0 0 2.3457 6.3250 -0.2467 H 0 0 0 0 0 0 -1.8680 5.3398 0.2007 H 0 0 0 0 0 0 0.6103 8.0048 -0.6562 H 0 0 0 0 0 0 -1.0903 7.6138 -0.5949 H 0 0 0 0 0 0 -0.9840 7.5031 1.9119 H 0 0 0 0 0 0 0.6983 7.9642 1.8924 H 0 0 0 0 0 0 1.2748 10.3818 1.6111 H 0 0 0 0 0 0 0.8030 10.1562 -0.0573 H 0 0 0 0 0 0 -0.8212 11.9975 0.0603 H 0 0 0 0 0 0 0.7585 12.5398 0.5554 H 0 0 0 0 0 0 0.1441 12.3480 2.9347 H 0 0 0 0 0 0 -2.6071 11.4363 1.9809 H 0 0 0 0 0 0 -2.1106 11.6565 3.6371 H 0 0 0 0 0 0 -2.0224 9.2641 2.9790 H 0 0 0 0 0 0 -0.4413 9.8427 3.4593 H 0 0 0 0 0 0 -2.0501 13.8806 1.4671 H 0 0 0 0 0 0 -1.5686 14.1128 3.1243 H 0 0 0 0 0 0 0.9134 14.7839 3.6095 H 0 0 0 0 0 0 2.6464 16.4096 2.9007 H 0 0 0 0 0 0 2.5856 17.3835 0.6138 H 0 0 0 0 0 0 0.7809 16.7342 -0.9682 H 0 0 0 0 0 0 -0.9583 15.1102 -0.2769 H 0 0 0 0 0 0 -0.6529 9.5208 1.3706 N 0 3 0 0 0 0 -1.4115 9.6125 0.7085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03823999 > 66.6691 > 9.86243e-05 > 1 > ZINC03823999-1778 $$$$ ZINC03825292 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.7849 -0.7621 -3.8072 C 0 0 0 0 0 0 -0.3350 -0.1910 -2.9227 C 0 0 0 0 0 0 -0.4372 2.1826 -3.6275 C 0 0 0 0 0 0 0.3827 3.4810 -3.5530 C 0 0 0 0 0 0 -0.7234 1.5828 -1.2433 C 0 0 0 0 0 0 0.1044 1.0936 -0.0410 C 0 0 0 0 0 0 -0.5198 1.4647 1.2159 N 0 0 0 0 0 0 -0.0877 1.2219 2.4741 C 0 0 0 0 0 0 1.1328 0.5138 2.6813 C 0 0 0 0 0 0 1.6198 0.2393 3.9827 C 0 0 0 0 0 0 0.8879 0.6722 5.1009 C 0 0 0 0 0 0 -0.2753 1.3467 4.8264 C 0 0 0 0 0 0 -0.8511 1.6732 3.5945 C 0 0 0 0 0 0 -2.1499 2.4286 3.6069 C 0 0 0 0 0 0 -2.7189 2.7524 2.5574 O 0 0 0 0 0 0 -2.7067 2.7614 4.9676 C 0 0 0 0 0 0 -3.9228 3.4693 5.0753 C 0 0 0 0 0 0 -4.4526 3.7858 6.3393 C 0 0 0 0 0 0 -3.7742 3.3991 7.5120 C 0 0 0 0 0 0 -2.5596 2.6922 7.4251 C 0 0 0 0 0 0 -2.0262 2.3736 6.1570 C 0 0 0 0 0 0 -0.8178 1.6698 5.9824 N 0 0 0 0 0 0 0.0234 1.1870 6.9344 C 0 0 0 0 0 0 1.1126 0.5503 6.4321 N 0 0 0 0 0 0 -5.6278 4.4696 6.4128 O 0 0 0 0 0 0 0.8736 -0.2436 -4.7622 H 0 0 0 0 0 0 1.7549 -0.7190 -3.3098 H 0 0 0 0 0 0 0.5906 -1.8115 -4.0359 H 0 0 0 0 0 0 -0.4015 -0.8194 -2.0333 H 0 0 0 0 0 0 -1.3022 -0.2831 -3.4212 H 0 0 0 0 0 0 -0.2470 1.7324 -4.6027 H 0 0 0 0 0 0 -1.5068 2.4024 -3.6071 H 0 0 0 0 0 0 0.1298 4.1382 -4.3868 H 0 0 0 0 0 0 0.1960 4.0466 -2.6397 H 0 0 0 0 0 0 1.4543 3.2863 -3.6148 H 0 0 0 0 0 0 -1.7391 1.1829 -1.2054 H 0 0 0 0 0 0 -0.8253 2.6657 -1.1588 H 0 0 0 0 0 0 0.2205 0.0089 -0.0562 H 0 0 0 0 0 0 1.1064 1.5260 -0.0708 H 0 0 0 0 0 0 -1.4026 1.9756 1.1803 H 0 0 0 0 0 0 1.7224 0.1656 1.8479 H 0 0 0 0 0 0 2.5458 -0.2980 4.1245 H 0 0 0 0 0 0 -4.4575 3.7743 4.1865 H 0 0 0 0 0 0 -4.1765 3.6395 8.4854 H 0 0 0 0 0 0 -2.0580 2.4066 8.3372 H 0 0 0 0 0 0 -0.1407 1.2895 7.9979 H 0 0 0 0 0 0 -5.9245 4.6481 7.2927 H 0 0 0 0 0 0 -0.0870 1.2272 -2.5398 N 0 3 0 0 0 0 0.9090 1.3149 -2.3921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 48 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03825292 > 67.1649 > 4.30088e-05 > 1 > ZINC03825292-1779 $$$$ ZINC03825292 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.7471 -0.7225 -3.8621 C 0 0 0 0 0 0 -0.3510 -0.1717 -2.9381 C 0 0 0 0 0 0 -0.4913 2.2082 -3.6023 C 0 0 0 0 0 0 0.3191 3.5130 -3.5377 C 0 0 0 0 0 0 -0.7003 1.5756 -1.2159 C 0 0 0 0 0 0 0.1375 1.0587 -0.0235 C 0 0 0 0 0 0 -0.4706 1.4223 1.2503 N 0 0 0 0 0 0 -0.0495 1.1803 2.5161 C 0 0 0 0 0 0 1.1633 0.4647 2.7241 C 0 0 0 0 0 0 1.6486 0.1853 4.0221 C 0 0 0 0 0 0 0.9127 0.6265 5.1353 C 0 0 0 0 0 0 -0.2636 1.3202 4.8937 C 0 0 0 0 0 0 -0.8144 1.6386 3.6386 C 0 0 0 0 0 0 -2.0981 2.3971 3.5998 C 0 0 0 0 0 0 -2.6393 2.7112 2.5350 O 0 0 0 0 0 0 -2.6665 2.7405 4.9314 C 0 0 0 0 0 0 -3.8801 3.4581 4.9963 C 0 0 0 0 0 0 -4.4423 3.7974 6.2375 C 0 0 0 0 0 0 -3.7963 3.4223 7.4291 C 0 0 0 0 0 0 -2.5853 2.7062 7.3780 C 0 0 0 0 0 0 -2.0079 2.3581 6.1337 C 0 0 0 0 0 0 -0.7804 1.6325 6.0972 N 0 0 0 0 0 0 0.0191 1.1659 7.1275 C 0 0 0 0 0 0 -5.6132 4.4895 6.2636 O 0 0 0 0 0 0 0.8071 -0.1875 -4.8104 H 0 0 0 0 0 0 1.7309 -0.6843 -3.3925 H 0 0 0 0 0 0 0.5504 -1.7683 -4.1053 H 0 0 0 0 0 0 -0.3917 -0.8158 -2.0588 H 0 0 0 0 0 0 -1.3304 -0.2603 -3.4136 H 0 0 0 0 0 0 -0.3275 1.7730 -4.5893 H 0 0 0 0 0 0 -1.5617 2.4182 -3.5477 H 0 0 0 0 0 0 0.0349 4.1757 -4.3573 H 0 0 0 0 0 0 0.1548 4.0692 -2.6146 H 0 0 0 0 0 0 1.3900 3.3297 -3.6360 H 0 0 0 0 0 0 -1.7204 1.1875 -1.1704 H 0 0 0 0 0 0 -0.7905 2.6581 -1.1140 H 0 0 0 0 0 0 0.2393 -0.0270 -0.0594 H 0 0 0 0 0 0 1.1442 1.4792 -0.0640 H 0 0 0 0 0 0 -1.3515 1.9388 1.1978 H 0 0 0 0 0 0 1.7473 0.1148 1.8853 H 0 0 0 0 0 0 2.5742 -0.3609 4.1435 H 0 0 0 0 0 0 -4.3934 3.7564 4.0917 H 0 0 0 0 0 0 -4.2239 3.6803 8.3881 H 0 0 0 0 0 0 -2.1230 2.4383 8.3153 H 0 0 0 0 0 0 -0.1305 1.2605 8.1983 H 0 0 0 0 0 0 -5.9540 4.6956 7.1226 H 0 0 0 0 0 0 -0.0987 1.2413 -2.5378 N 0 3 0 0 0 0 0.9019 1.3350 -2.4325 H 0 0 0 0 0 0 1.0575 0.5485 6.4625 N 0 3 0 0 0 0 1.8611 0.0760 6.8631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 49 2 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03825292 > 143.571 > 6.82235e-05 > 1 > ZINC03825292-1780 $$$$ ZINC03825293 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 10.7581 -2.2661 -1.7742 C 0 0 0 0 0 0 10.2317 -3.5585 -1.1219 C 0 0 0 0 0 0 10.4608 -2.9031 1.2911 C 0 0 0 0 0 0 11.5746 -3.9087 1.6284 C 0 0 0 0 0 0 8.3115 -2.5414 0.1337 C 0 0 0 0 0 0 7.2167 -3.1600 -0.7559 C 0 0 0 0 0 0 5.9867 -2.3920 -0.6872 N 0 0 0 0 0 0 4.8096 -2.6263 -1.3112 C 0 0 0 0 0 0 4.6748 -3.7662 -2.1531 C 0 0 0 0 0 0 3.4619 -4.0459 -2.8225 C 0 0 0 0 0 0 2.3661 -3.1845 -2.6563 C 0 0 0 0 0 0 2.5539 -2.1036 -1.8348 C 0 0 0 0 0 0 3.7058 -1.7358 -1.1286 C 0 0 0 0 0 0 3.6499 -0.4967 -0.2944 C 0 0 0 0 0 0 4.6302 -0.1112 0.3554 O 0 0 0 0 0 0 2.3421 0.2409 -0.2965 C 0 0 0 0 0 0 2.2344 1.4182 0.4758 C 0 0 0 0 0 0 1.0345 2.1444 0.5082 C 0 0 0 0 0 0 -0.0730 1.6998 -0.2330 C 0 0 0 0 0 0 0.0178 0.5284 -1.0079 C 0 0 0 0 0 0 1.2214 -0.2194 -1.0540 C 0 0 0 0 0 0 1.4177 -1.4187 -1.8068 N 0 0 0 0 0 0 0.5593 -2.1166 -2.6266 C 0 0 0 0 0 0 1.1223 -3.2247 -3.1721 N 0 0 0 0 0 0 -0.8578 -1.7705 -2.9437 C 0 0 0 0 0 0 0.9596 3.2760 1.2619 O 0 0 0 0 0 0 11.2453 -2.4961 -2.7231 H 0 0 0 0 0 0 9.9607 -1.5573 -1.9990 H 0 0 0 0 0 0 11.5009 -1.7597 -1.1576 H 0 0 0 0 0 0 11.0564 -4.2627 -1.0103 H 0 0 0 0 0 0 9.5515 -4.0553 -1.8140 H 0 0 0 0 0 0 10.8903 -1.9281 1.0557 H 0 0 0 0 0 0 9.8736 -2.7551 2.1995 H 0 0 0 0 0 0 11.1781 -4.9021 1.8426 H 0 0 0 0 0 0 12.3130 -3.9984 0.8312 H 0 0 0 0 0 0 12.1195 -3.5842 2.5166 H 0 0 0 0 0 0 8.5399 -1.5253 -0.1922 H 0 0 0 0 0 0 7.9048 -2.4476 1.1427 H 0 0 0 0 0 0 7.0053 -4.1849 -0.4455 H 0 0 0 0 0 0 7.5304 -3.1900 -1.8003 H 0 0 0 0 0 0 5.9821 -1.5430 -0.1206 H 0 0 0 0 0 0 5.4953 -4.4497 -2.3045 H 0 0 0 0 0 0 3.3689 -4.9132 -3.4592 H 0 0 0 0 0 0 3.0767 1.7749 1.0524 H 0 0 0 0 0 0 -1.0024 2.2503 -0.2161 H 0 0 0 0 0 0 -0.8692 0.2538 -1.5451 H 0 0 0 0 0 0 -1.4653 -1.7769 -2.0393 H 0 0 0 0 0 0 -0.9135 -0.8038 -3.4433 H 0 0 0 0 0 0 -1.2773 -2.5131 -3.6234 H 0 0 0 0 0 0 0.1210 3.7119 1.2339 H 0 0 0 0 0 0 9.5554 -3.3585 0.1966 N 0 3 0 0 0 0 9.2396 -4.2759 0.4824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03825293 > 65.2175 > 6.21917e-05 > 1 > ZINC03825293-1781 $$$$ ZINC03825293 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 10.7217 -2.2748 -1.7883 C 0 0 0 0 0 0 10.2516 -3.5650 -1.0899 C 0 0 0 0 0 0 10.4722 -2.8327 1.2990 C 0 0 0 0 0 0 11.6077 -3.8017 1.6697 C 0 0 0 0 0 0 8.3030 -2.5685 0.1462 C 0 0 0 0 0 0 7.2149 -3.2116 -0.7464 C 0 0 0 0 0 0 5.9715 -2.4521 -0.6963 N 0 0 0 0 0 0 4.7903 -2.6690 -1.3262 C 0 0 0 0 0 0 4.6544 -3.8016 -2.1751 C 0 0 0 0 0 0 3.4480 -4.0754 -2.8551 C 0 0 0 0 0 0 2.3574 -3.2054 -2.6866 C 0 0 0 0 0 0 2.5180 -2.1088 -1.8531 C 0 0 0 0 0 0 3.6868 -1.7707 -1.1432 C 0 0 0 0 0 0 3.6724 -0.5498 -0.2940 C 0 0 0 0 0 0 4.6619 -0.1942 0.3547 O 0 0 0 0 0 0 2.3897 0.1971 -0.2891 C 0 0 0 0 0 0 2.3025 1.3677 0.4961 C 0 0 0 0 0 0 1.1159 2.1129 0.5388 C 0 0 0 0 0 0 0.0024 1.6929 -0.2056 C 0 0 0 0 0 0 0.0790 0.5278 -0.9913 C 0 0 0 0 0 0 1.2677 -0.2436 -1.0516 C 0 0 0 0 0 0 1.3449 -1.4350 -1.8555 N 0 0 0 0 0 0 0.4154 -2.0730 -2.6788 C 0 0 0 0 0 0 -1.0014 -1.7345 -3.0150 C 0 0 0 0 0 0 1.0664 3.2355 1.3057 O 0 0 0 0 0 0 11.2135 -2.5167 -2.7321 H 0 0 0 0 0 0 9.8974 -1.6038 -2.0301 H 0 0 0 0 0 0 11.4491 -1.7207 -1.1944 H 0 0 0 0 0 0 11.1055 -4.2306 -0.9606 H 0 0 0 0 0 0 9.5882 -4.1118 -1.7601 H 0 0 0 0 0 0 10.8818 -1.8584 1.0275 H 0 0 0 0 0 0 9.8862 -2.6635 2.2044 H 0 0 0 0 0 0 11.2345 -4.7949 1.9230 H 0 0 0 0 0 0 12.3474 -3.9054 0.8753 H 0 0 0 0 0 0 12.1481 -3.4326 2.5434 H 0 0 0 0 0 0 8.5123 -1.5497 -0.1847 H 0 0 0 0 0 0 7.8942 -2.4756 1.1545 H 0 0 0 0 0 0 7.0164 -4.2353 -0.4233 H 0 0 0 0 0 0 7.5429 -3.2525 -1.7862 H 0 0 0 0 0 0 5.9812 -1.6117 -0.1135 H 0 0 0 0 0 0 5.4784 -4.4851 -2.3205 H 0 0 0 0 0 0 3.3771 -4.9456 -3.4936 H 0 0 0 0 0 0 3.1491 1.7086 1.0773 H 0 0 0 0 0 0 -0.9181 2.2595 -0.1806 H 0 0 0 0 0 0 -0.8123 0.2700 -1.5323 H 0 0 0 0 0 0 -1.6193 -1.7308 -2.1163 H 0 0 0 0 0 0 -1.0588 -0.7596 -3.5007 H 0 0 0 0 0 0 -1.4211 -2.4706 -3.7012 H 0 0 0 0 0 0 0.2433 3.7036 1.3006 H 0 0 0 0 0 0 9.5730 -3.3484 0.2248 N 0 3 0 0 0 0 9.2985 -4.2681 0.5441 H 0 0 0 0 0 0 1.1121 -3.1587 -3.1578 N 0 3 0 0 0 0 0.7798 -3.8746 -3.7940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 50 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 52 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 2 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03825293 > 141.775 > 9.36266e-05 > 1 > ZINC03825293-1782 $$$$ ZINC03825391 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.5607 8.6556 0.0879 C 0 0 0 0 0 0 -5.5549 7.1248 0.0875 C 0 0 0 0 0 0 -4.2147 6.6638 0.0703 O 0 0 0 0 0 0 -3.9747 5.3452 0.0670 C 0 0 0 0 0 0 -4.8350 4.4610 0.0778 O 0 0 0 0 0 0 -2.4784 5.0277 0.0478 C 0 0 0 0 0 0 -2.2897 3.6179 0.0451 O 0 0 0 0 0 0 -1.0021 3.1377 0.0286 C 0 0 0 0 0 0 0.1602 3.9443 0.0140 C 0 0 0 0 0 0 1.4347 3.3449 -0.0024 C 0 0 0 0 0 0 1.5641 1.9405 -0.0044 C 0 0 0 0 0 0 2.8447 1.3523 -0.0208 C 0 0 0 0 0 0 2.9776 -0.0486 -0.0228 C 0 0 0 0 0 0 1.8324 -0.8667 -0.0084 C 0 0 0 0 0 0 0.5450 -0.2926 0.0081 C 0 0 0 0 0 0 0.4069 1.1208 0.0102 C 0 0 0 0 0 0 -0.8631 1.7394 0.0265 C 0 0 0 0 0 0 -0.5296 -1.1119 0.0216 N 0 0 0 0 0 0 -1.1025 -1.5817 1.2782 C 0 0 0 0 0 0 -2.6368 -1.4558 1.2834 C 0 0 0 0 0 0 -2.6682 -1.4553 -1.1862 C 0 0 0 0 0 0 -1.1343 -1.5812 -1.2202 C 0 0 0 0 0 0 -4.7110 -2.0295 0.0747 C 0 0 0 0 0 0 -5.0449 9.0506 0.9635 H 0 0 0 0 0 0 -5.0674 9.0509 -0.8003 H 0 0 0 0 0 0 -6.5811 9.0392 0.1010 H 0 0 0 0 0 0 -6.0888 6.7468 -0.7858 H 0 0 0 0 0 0 -6.0663 6.7465 0.9740 H 0 0 0 0 0 0 -2.0099 5.4714 0.9269 H 0 0 0 0 0 0 -2.0325 5.4718 -0.8427 H 0 0 0 0 0 0 0.1029 5.0225 0.0149 H 0 0 0 0 0 0 2.3147 3.9723 -0.0135 H 0 0 0 0 0 0 3.7310 1.9714 -0.0320 H 0 0 0 0 0 0 3.9614 -0.4958 -0.0355 H 0 0 0 0 0 0 1.9515 -1.9403 -0.0102 H 0 0 0 0 0 0 -1.7608 1.1480 0.0378 H 0 0 0 0 0 0 -0.8031 -2.6202 1.4298 H 0 0 0 0 0 0 -0.6821 -1.0183 2.1147 H 0 0 0 0 0 0 -2.9205 -0.4043 1.3566 H 0 0 0 0 0 0 -3.0370 -1.9470 2.1720 H 0 0 0 0 0 0 -2.9538 -0.4037 -1.2516 H 0 0 0 0 0 0 -3.0909 -1.9461 -2.0645 H 0 0 0 0 0 0 -0.7354 -1.0174 -2.0668 H 0 0 0 0 0 0 -0.8389 -2.6196 -1.3797 H 0 0 0 0 0 0 -5.1199 -2.5378 -0.8001 H 0 0 0 0 0 0 -5.0974 -2.5382 0.9594 H 0 0 0 0 0 0 -5.0934 -1.0069 0.0798 H 0 0 0 0 0 0 -3.2296 -2.0473 0.0558 N 0 3 0 0 0 0 -2.9357 -3.0137 0.0519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 48 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03825391 > 53.7584 > 7.97236e-05 > 1 > ZINC03825391-1783 $$$$ ZINC03825501 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -2.3379 1.9712 1.8958 C 0 0 0 0 0 0 -2.3372 1.8971 0.3650 C 0 0 0 0 0 0 -0.9614 1.5200 -0.2020 C 0 0 0 0 0 0 -0.9669 1.4517 -1.7449 C 0 0 0 0 0 0 0.3246 0.8793 -2.4090 C 0 0 1 0 0 0 0.2353 1.0330 -3.9656 C 0 0 0 0 0 0 0.2687 -0.5374 -4.9061 S 0 0 0 0 0 0 0.2307 -0.2036 -6.3325 O 0 0 0 0 0 0 1.3630 -1.3518 -4.3542 O 0 0 0 0 0 0 -1.2768 -1.2937 -4.4289 C 0 0 0 0 0 0 -2.2512 -1.4607 -5.4316 C 0 0 0 0 0 0 -3.5170 -2.0066 -5.1211 C 0 0 0 0 0 0 -3.7991 -2.3840 -3.7905 C 0 0 0 0 0 0 -2.8155 -2.2040 -2.7882 C 0 0 0 0 0 0 -1.5468 -1.6546 -3.0833 C 0 0 0 0 0 0 -0.5691 -1.5087 -1.9041 C 0 0 1 0 0 0 -1.1920 -1.1584 -1.0811 H 0 0 0 0 0 0 -0.0079 -2.8423 -1.4387 C 0 0 0 0 0 0 0.5124 -3.7755 -2.3648 C 0 0 0 0 0 0 1.0488 -4.9971 -1.9158 C 0 0 0 0 0 0 1.0700 -5.2956 -0.5411 C 0 0 0 0 0 0 0.5526 -4.3731 0.3868 C 0 0 0 0 0 0 0.0160 -3.1500 -0.0588 C 0 0 0 0 0 0 -5.0488 -2.9085 -3.5441 O 0 0 0 0 0 0 -5.3185 -3.4803 -2.2725 C 0 0 0 0 0 0 -4.5166 -2.1945 -6.0511 O 0 0 0 0 0 0 -4.2400 -1.9275 -7.4189 C 0 0 0 0 0 0 1.5784 1.6682 -1.9271 C 0 0 0 0 0 0 1.5451 3.1944 -2.1406 C 0 0 0 0 0 0 -3.3248 2.2475 2.2699 H 0 0 0 0 0 0 -2.0741 1.0139 2.3462 H 0 0 0 0 0 0 -1.6321 2.7193 2.2593 H 0 0 0 0 0 0 -2.6518 2.8625 -0.0359 H 0 0 0 0 0 0 -3.0894 1.1742 0.0453 H 0 0 0 0 0 0 -0.6480 0.5764 0.2421 H 0 0 0 0 0 0 -0.2367 2.2628 0.1353 H 0 0 0 0 0 0 -1.8458 0.8986 -2.0779 H 0 0 0 0 0 0 -1.1466 2.4634 -2.1142 H 0 0 0 0 0 0 -0.6556 1.5744 -4.2891 H 0 0 0 0 0 0 1.0724 1.5995 -4.3763 H 0 0 0 0 0 0 -2.0098 -1.1627 -6.4411 H 0 0 0 0 0 0 -3.0262 -2.4956 -1.7699 H 0 0 0 0 0 0 0.5060 -3.5795 -3.4281 H 0 0 0 0 0 0 1.4430 -5.7114 -2.6263 H 0 0 0 0 0 0 1.4792 -6.2367 -0.1990 H 0 0 0 0 0 0 0.5659 -4.6122 1.4418 H 0 0 0 0 0 0 -0.3810 -2.4644 0.6772 H 0 0 0 0 0 0 -4.6065 -4.2698 -2.0283 H 0 0 0 0 0 0 -5.3096 -2.7252 -1.4857 H 0 0 0 0 0 0 -6.3126 -3.9277 -2.2855 H 0 0 0 0 0 0 -4.0199 -0.8720 -7.5836 H 0 0 0 0 0 0 -3.4100 -2.5330 -7.7857 H 0 0 0 0 0 0 -5.1168 -2.1765 -8.0169 H 0 0 0 0 0 0 1.7566 1.4901 -0.8649 H 0 0 0 0 0 0 2.4692 1.2808 -2.4274 H 0 0 0 0 0 0 1.4063 3.4776 -3.1836 H 0 0 0 0 0 0 0.7595 3.6776 -1.5595 H 0 0 0 0 0 0 2.4869 3.6411 -1.8178 H 0 0 0 0 0 0 0.5563 -0.5439 -2.0050 N 0 3 0 0 0 0 1.0062 -0.5558 -1.1007 H 0 0 0 0 0 0 1.2177 -0.9643 -2.6620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 59 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 59 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC03825501 > 5_R_59_6_4_28 > 16_R_59_15_18_17 > 16.6292 > 6.20043e-05 > 1 > 5_R_59_6_4_28 > 16_R_59_15_18_17 > 5_R_59_6_4_28 > 16_R_59_15_18_17 > ZINC03825501-1784 $$$$ ZINC03825521 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 1.1726 8.1937 4.6309 C 0 0 0 0 0 0 2.1479 8.2932 3.5578 N 0 0 0 0 0 0 2.8186 9.4556 3.1879 C 0 0 0 0 0 0 2.7637 10.7708 3.6842 C 0 0 0 0 0 0 3.5715 11.7676 3.1066 C 0 0 0 0 0 0 4.4270 11.4427 2.0372 C 0 0 0 0 0 0 4.4787 10.1246 1.5409 C 0 0 0 0 0 0 3.6782 9.1034 2.1028 C 0 0 0 0 0 0 3.4936 7.7080 1.8397 C 0 0 0 0 0 0 2.5610 7.2556 2.7286 C 0 0 0 0 0 0 2.0788 5.8405 2.8002 C 0 0 0 0 0 0 3.8951 5.3366 1.1837 C 0 0 0 0 0 0 4.1160 6.8192 0.8104 C 0 0 0 0 0 0 2.1215 3.6460 1.6624 C 0 0 0 0 0 0 1.9253 2.9980 0.2724 C 0 0 0 0 0 0 1.4562 1.6160 0.3783 N 0 0 0 0 0 0 2.1254 0.4792 -0.1097 C 0 0 0 0 0 0 3.3755 0.3253 -0.7361 C 0 0 0 0 0 0 3.7539 -0.9871 -1.1073 C 0 0 0 0 0 0 2.8999 -2.0924 -0.8537 C 0 0 0 0 0 0 1.6464 -1.9120 -0.2238 C 0 0 0 0 0 0 1.2981 -0.6003 0.1330 C 0 0 0 0 0 0 0.1542 -0.0965 0.7514 N 0 0 0 0 0 0 -0.6360 -0.6531 1.0380 H 0 0 0 0 0 0 0.2618 1.2313 0.8847 C 0 0 0 0 0 0 -0.5611 1.9842 1.3953 O 0 0 0 0 0 0 1.2043 7.2080 5.0946 H 0 0 0 0 0 0 1.3861 8.9344 5.4027 H 0 0 0 0 0 0 0.1719 8.3781 4.2382 H 0 0 0 0 0 0 2.1068 11.0228 4.5030 H 0 0 0 0 0 0 3.5361 12.7819 3.4821 H 0 0 0 0 0 0 5.0465 12.2126 1.5959 H 0 0 0 0 0 0 5.1409 9.8971 0.7190 H 0 0 0 0 0 0 0.9930 5.8203 2.9102 H 0 0 0 0 0 0 2.5010 5.3607 3.6851 H 0 0 0 0 0 0 4.5448 5.0648 2.0184 H 0 0 0 0 0 0 4.1967 4.7119 0.3427 H 0 0 0 0 0 0 3.6828 7.0310 -0.1684 H 0 0 0 0 0 0 5.1838 7.0270 0.7198 H 0 0 0 0 0 0 1.1966 3.5609 2.2347 H 0 0 0 0 0 0 2.8792 3.1077 2.2354 H 0 0 0 0 0 0 2.8429 3.0264 -0.3127 H 0 0 0 0 0 0 1.1792 3.5533 -0.2995 H 0 0 0 0 0 0 4.0293 1.1604 -0.9356 H 0 0 0 0 0 0 4.7053 -1.1533 -1.5936 H 0 0 0 0 0 0 3.2099 -3.0856 -1.1484 H 0 0 0 0 0 0 0.9912 -2.7500 -0.0314 H 0 0 0 0 0 0 2.4745 5.0852 1.5745 N 0 3 1 0 0 0 1.9030 5.4813 0.8411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 48 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03825521 > 48_S_11_14_12_49 > 45.4748 > 5.51771e-05 > 1 > 48_S_11_14_12_49 > 48_S_11_14_12_49 > ZINC03825521-1785 $$$$ ZINC03826945 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.3152 0.9020 2.5587 C 0 0 0 0 0 0 -2.2005 0.8828 1.3265 C 0 0 0 0 0 0 -0.7952 1.4999 1.1941 C 0 0 1 0 0 0 -0.8863 2.5863 1.1337 H 0 0 0 0 0 0 0.0210 1.1577 2.4464 C 0 0 0 0 0 0 -0.6992 1.6292 3.7217 C 0 0 1 0 0 0 -0.7514 2.7198 3.7004 H 0 0 0 0 0 0 -2.1489 1.0917 3.8016 C 0 0 1 0 0 0 -2.0962 0.0076 3.9266 H 0 0 0 0 0 0 -2.8492 1.6810 5.0483 C 0 0 0 0 0 0 -2.0367 1.5522 6.3231 C 0 0 0 0 0 0 -2.6979 1.6478 7.5663 C 0 0 0 0 0 0 -1.9735 1.5355 8.7671 C 0 0 0 0 0 0 -0.5833 1.3263 8.7340 C 0 0 0 0 0 0 0.0844 1.2334 7.4981 C 0 0 0 0 0 0 -0.6352 1.3524 6.2871 C 0 0 0 0 0 0 0.1182 1.2441 4.9690 C 0 0 0 0 0 0 1.4315 1.0224 7.4701 O 0 0 0 0 0 0 -0.0748 1.0302 -0.0829 C 0 0 0 0 0 0 -0.8959 1.6379 -1.5838 S 0 0 0 0 0 0 0.0548 1.0320 -2.9440 C 0 0 0 0 0 0 -0.1948 1.4834 -4.2479 C 0 0 0 0 0 0 0.5913 0.9628 -5.2899 C 0 0 0 0 0 0 1.5823 0.0170 -4.9745 C 0 0 0 0 0 0 1.7466 -0.3686 -3.6326 C 0 0 0 0 0 0 0.9961 0.1252 -2.6265 N 0 0 0 0 0 0 -4.3713 -0.1677 2.7683 H 0 0 0 0 0 0 -4.9129 1.4293 3.3024 H 0 0 0 0 0 0 -4.8017 1.0781 1.5976 H 0 0 0 0 0 0 -2.7927 1.1347 0.4453 H 0 0 0 0 0 0 -2.1332 -0.2070 1.3517 H 0 0 0 0 0 0 0.1983 0.0811 2.4906 H 0 0 0 0 0 0 1.0065 1.6242 2.3876 H 0 0 0 0 0 0 -3.0622 2.7415 4.9052 H 0 0 0 0 0 0 -3.8030 1.1837 5.2268 H 0 0 0 0 0 0 -3.7658 1.8095 7.6133 H 0 0 0 0 0 0 -2.4837 1.6089 9.7172 H 0 0 0 0 0 0 -0.0408 1.2384 9.6643 H 0 0 0 0 0 0 0.4624 0.2115 4.8929 H 0 0 0 0 0 0 1.0186 1.8591 5.0207 H 0 0 0 0 0 0 1.8278 0.9699 8.3276 H 0 0 0 0 0 0 -0.0174 -0.0588 -0.1213 H 0 0 0 0 0 0 0.9530 1.3972 -0.0986 H 0 0 0 0 0 0 -0.9661 2.2128 -4.4462 H 0 0 0 0 0 0 0.4379 1.2821 -6.3106 H 0 0 0 0 0 0 2.2084 -0.4070 -5.7468 H 0 0 0 0 0 0 2.4992 -1.0935 -3.3593 H 0 0 0 0 0 0 -2.9058 1.3747 2.5402 N 0 3 2 0 0 0 -2.9393 2.3810 2.4473 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 19 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 48 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03826945 > 3_R_19_2_5_4 > 6_R_8_17_5_7 > 8_R_48_6_10_9 > 48_R_8_2_1_49 > -6.15152 > 8.5953e-05 > 1 > 3_R_19_2_5_4 > 6_R_8_17_5_7 > 8_R_48_6_10_9 > 48_R_8_2_1_49 > 3_R_19_2_5_4 > 6_R_8_17_5_7 > 8_R_48_6_10_9 > 48_R_8_2_1_49 > ZINC03826945-1786 $$$$ ZINC03827174 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 11.6104 3.9460 -2.6527 C 0 0 0 0 0 0 10.9679 4.6603 -1.4841 C 0 0 0 0 0 0 11.7000 5.5641 -0.7009 C 0 0 0 0 0 0 11.0462 6.2056 0.3632 C 0 0 0 0 0 0 9.6878 5.9304 0.6222 C 0 0 0 0 0 0 9.0426 4.9902 -0.2249 C 0 0 0 0 0 0 9.6726 4.3817 -1.2541 N 0 0 0 0 0 0 7.6323 4.5739 -0.0652 C 0 0 0 0 0 0 6.7436 4.6189 -1.1603 C 0 0 0 0 0 0 5.3948 4.2417 -1.0162 C 0 0 0 0 0 0 4.8992 3.8051 0.2278 C 0 0 0 0 0 0 5.7865 3.7485 1.3311 C 0 0 0 0 0 0 7.1350 4.1242 1.1771 C 0 0 0 0 0 0 3.5674 3.4568 0.2806 O 0 0 0 0 0 0 3.0418 3.0031 1.5190 C 0 0 0 0 0 0 1.5708 2.6539 1.2526 C 0 0 0 0 0 0 0.0493 1.6645 -0.4685 C 0 0 0 0 0 0 -0.2051 0.1786 -0.7549 C 0 0 0 0 0 0 1.1837 -0.4533 -0.7719 C 0 0 0 0 0 0 1.9579 0.3941 0.2337 C 0 0 0 0 0 0 9.0072 6.6302 1.7280 C 0 0 0 0 0 0 7.8513 7.4082 1.4940 C 0 0 0 0 0 0 7.1936 8.0590 2.5547 C 0 0 0 0 0 0 7.6917 7.9499 3.8648 C 0 0 0 0 0 0 8.8521 7.1921 4.1114 C 0 0 0 0 0 0 9.5033 6.5382 3.0476 C 0 0 0 0 0 0 7.0436 8.5802 4.8843 O 0 0 0 0 0 0 11.5787 4.5773 -3.5404 H 0 0 0 0 0 0 12.6514 3.7080 -2.4343 H 0 0 0 0 0 0 11.0901 3.0139 -2.8753 H 0 0 0 0 0 0 12.7392 5.7720 -0.9119 H 0 0 0 0 0 0 11.5844 6.9159 0.9740 H 0 0 0 0 0 0 7.1117 4.9521 -2.1207 H 0 0 0 0 0 0 4.7411 4.2959 -1.8743 H 0 0 0 0 0 0 5.4725 3.4291 2.3127 H 0 0 0 0 0 0 7.8027 4.0806 2.0260 H 0 0 0 0 0 0 3.1150 3.7792 2.2832 H 0 0 0 0 0 0 3.5851 2.1246 1.8716 H 0 0 0 0 0 0 1.0310 3.5832 1.0608 H 0 0 0 0 0 0 1.1131 2.2025 2.1345 H 0 0 0 0 0 0 -0.0201 2.2541 -1.3844 H 0 0 0 0 0 0 -0.6992 2.0530 0.2253 H 0 0 0 0 0 0 -0.7963 -0.2570 0.0530 H 0 0 0 0 0 0 -0.7543 0.0147 -1.6838 H 0 0 0 0 0 0 1.1705 -1.5136 -0.5132 H 0 0 0 0 0 0 1.6263 -0.3604 -1.7656 H 0 0 0 0 0 0 1.7539 0.0317 1.2434 H 0 0 0 0 0 0 3.0363 0.3462 0.0715 H 0 0 0 0 0 0 7.4584 7.5067 0.4924 H 0 0 0 0 0 0 6.3090 8.6481 2.3617 H 0 0 0 0 0 0 9.2506 7.1011 5.1112 H 0 0 0 0 0 0 10.3891 5.9542 3.2523 H 0 0 0 0 0 0 7.5154 8.5703 5.7031 H 0 0 0 0 0 0 1.4300 1.7683 0.0681 N 0 3 0 0 0 0 1.9864 2.1998 -0.6622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03827174 > 34.5822 > 0.000102312 > 1 > ZINC03827174-1787 $$$$ ZINC03827651 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.1160 9.6682 -4.4703 C 0 0 0 0 0 0 0.0321 9.5206 -3.5839 C 0 0 0 0 0 0 0.2250 8.9110 -2.3290 C 0 0 0 0 0 0 1.5043 8.4444 -1.9572 C 0 0 0 0 0 0 2.5891 8.5988 -2.8463 C 0 0 0 0 0 0 2.3945 9.2086 -4.1007 C 0 0 0 0 0 0 1.7150 7.7762 -0.6111 C 0 0 0 0 0 0 1.8859 6.2461 -0.7217 C 0 0 0 0 0 0 2.1208 5.6016 0.6551 C 0 0 0 0 0 0 2.2815 4.0748 0.5437 C 0 0 0 0 0 0 0.8745 4.0318 -1.4751 C 0 0 0 0 0 0 0.6878 5.5567 -1.4046 C 0 0 0 0 0 0 1.1888 1.9653 -0.1282 C 0 0 0 0 0 0 -0.1785 1.2905 -0.3500 C 0 0 0 0 0 0 -0.1070 -0.1756 -0.2534 C 0 0 0 0 0 0 -0.0301 -1.3911 -0.1695 C 0 0 0 0 0 0 0.0738 -2.8374 -0.0657 C 0 0 0 0 0 0 0.4584 -3.6008 -1.1868 C 0 0 0 0 0 0 0.5634 -5.0016 -1.0848 C 0 0 0 0 0 0 0.2833 -5.6422 0.1380 C 0 0 0 0 0 0 -0.1022 -4.8811 1.2589 C 0 0 0 0 0 0 -0.2073 -3.4802 1.1572 C 0 0 0 0 0 0 0.3845 -6.9725 0.2352 N 0 0 0 0 0 0 0.9685 10.1418 -5.4307 H 0 0 0 0 0 0 -0.9464 9.8826 -3.8662 H 0 0 0 0 0 0 -0.6149 8.8105 -1.6569 H 0 0 0 0 0 0 3.5767 8.2574 -2.5715 H 0 0 0 0 0 0 3.2270 9.3316 -4.7789 H 0 0 0 0 0 0 0.8781 8.0209 0.0451 H 0 0 0 0 0 0 2.5971 8.2213 -0.1474 H 0 0 0 0 0 0 2.7714 6.0635 -1.3343 H 0 0 0 0 0 0 1.2942 5.8423 1.3262 H 0 0 0 0 0 0 3.0144 6.0287 1.1147 H 0 0 0 0 0 0 2.4087 3.6590 1.5450 H 0 0 0 0 0 0 3.1908 3.8351 -0.0116 H 0 0 0 0 0 0 1.7148 3.7918 -2.1298 H 0 0 0 0 0 0 -0.0117 3.5956 -1.9363 H 0 0 0 0 0 0 -0.2348 5.7999 -0.8747 H 0 0 0 0 0 0 0.5603 5.9421 -2.4183 H 0 0 0 0 0 0 1.5792 1.6281 0.8348 H 0 0 0 0 0 0 1.9094 1.6344 -0.8796 H 0 0 0 0 0 0 -0.5894 1.5138 -1.3346 H 0 0 0 0 0 0 -0.9069 1.6236 0.3906 H 0 0 0 0 0 0 0.6741 -3.1211 -2.1301 H 0 0 0 0 0 0 0.8596 -5.5759 -1.9507 H 0 0 0 0 0 0 -0.3196 -5.3623 2.2015 H 0 0 0 0 0 0 -0.5053 -2.9075 2.0230 H 0 0 0 0 0 0 0.1187 -7.4658 1.0760 H 0 0 0 0 0 0 0.5858 -7.5504 -0.5689 H 0 0 0 0 0 0 1.1059 3.4508 -0.1233 N 0 3 0 0 0 0 0.3028 3.6907 0.4418 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 50 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 3 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03827651 > 38.9968 > 0.000123852 > 1 > ZINC03827651-1788 $$$$ ZINC03827654 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.6704 3.7177 -0.6657 C 0 0 0 0 0 0 1.3141 3.0696 -0.4764 C 0 0 0 0 0 0 1.1181 1.7206 -0.8348 C 0 0 0 0 0 0 -0.1451 1.1210 -0.6695 C 0 0 0 0 0 0 -1.2208 1.8671 -0.1429 C 0 0 0 0 0 0 -1.0248 3.2190 0.2091 C 0 0 0 0 0 0 0.2386 3.8179 0.0434 C 0 0 0 0 0 0 -2.5802 1.2213 0.0499 C 0 0 0 0 0 0 -2.8945 0.9190 1.5306 C 0 0 0 0 0 0 -1.8386 0.0127 2.1947 C 0 0 0 0 0 0 -2.1929 -0.2928 3.6596 C 0 0 0 0 0 0 -4.5908 -0.0296 3.1719 C 0 0 0 0 0 0 -4.2837 0.2796 1.6957 C 0 0 0 0 0 0 -3.8916 -1.3128 5.1618 C 0 0 0 0 0 0 -3.1222 -2.5648 5.6252 C 0 0 0 0 0 0 -3.5407 -3.0236 6.9586 C 0 0 0 0 0 0 -3.9002 -3.3912 8.0659 C 0 0 0 0 0 0 -4.3380 -3.8203 9.3841 C 0 0 0 0 0 0 -5.3246 -4.8194 9.5107 C 0 0 0 0 0 0 -5.7519 -5.2318 10.7878 C 0 0 0 0 0 0 -5.1933 -4.6467 11.9409 C 0 0 0 0 0 0 -4.2066 -3.6492 11.8163 C 0 0 0 0 0 0 -3.7791 -3.2366 10.5393 C 0 0 0 0 0 0 -5.6003 -5.0375 13.1538 N 0 0 0 0 0 0 2.7387 4.1632 -1.6586 H 0 0 0 0 0 0 2.8359 4.5020 0.0736 H 0 0 0 0 0 0 3.4718 2.9855 -0.5631 H 0 0 0 0 0 0 1.9350 1.1438 -1.2452 H 0 0 0 0 0 0 -0.2790 0.0877 -0.9547 H 0 0 0 0 0 0 -1.8412 3.8074 0.6019 H 0 0 0 0 0 0 0.3779 4.8563 0.3091 H 0 0 0 0 0 0 -3.3349 1.8909 -0.3666 H 0 0 0 0 0 0 -2.6303 0.3084 -0.5457 H 0 0 0 0 0 0 -2.8976 1.8734 2.0612 H 0 0 0 0 0 0 -1.7345 -0.9154 1.6299 H 0 0 0 0 0 0 -0.8582 0.4925 2.1635 H 0 0 0 0 0 0 -2.1498 0.6250 4.2497 H 0 0 0 0 0 0 -1.4328 -0.9592 4.0676 H 0 0 0 0 0 0 -4.6657 0.9002 3.7398 H 0 0 0 0 0 0 -5.5671 -0.5137 3.2357 H 0 0 0 0 0 0 -5.0480 0.9503 1.2979 H 0 0 0 0 0 0 -4.3475 -0.6339 1.1014 H 0 0 0 0 0 0 -3.7241 -0.4802 5.8488 H 0 0 0 0 0 0 -4.9599 -1.5358 5.2113 H 0 0 0 0 0 0 -3.2762 -3.3983 4.9384 H 0 0 0 0 0 0 -2.0487 -2.3858 5.6848 H 0 0 0 0 0 0 -5.7591 -5.2764 8.6339 H 0 0 0 0 0 0 -6.5091 -5.9979 10.8721 H 0 0 0 0 0 0 -3.7714 -3.1941 12.6942 H 0 0 0 0 0 0 -3.0208 -2.4720 10.4563 H 0 0 0 0 0 0 -5.1663 -4.6903 13.9976 H 0 0 0 0 0 0 -6.2508 -5.8010 13.2758 H 0 0 0 0 0 0 -3.5465 -0.9034 3.7738 N 0 3 0 0 0 0 -3.5356 -1.7492 3.2202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 53 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 3 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03827654 > 36.6843 > 9.59116e-05 > 1 > ZINC03827654-1789 $$$$ ZINC03830227 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.6468 -8.0661 -1.6501 C 0 0 0 0 0 0 -3.6987 -7.2190 -2.5021 C 0 0 0 0 0 0 -2.4033 -7.2557 -1.9271 O 0 0 0 0 0 0 -1.3910 -6.6225 -2.5357 C 0 0 0 0 0 0 -1.5014 -5.8985 -3.5244 O 0 0 0 0 0 0 -0.0312 -6.8152 -1.8151 C 0 0 0 0 0 0 1.1365 -6.1153 -2.5759 C 0 0 0 0 0 0 1.0886 -4.5711 -2.5707 C 0 0 0 0 0 0 -0.1925 -4.6017 -0.4779 C 0 0 0 0 0 0 -0.0987 -6.1390 -0.4154 C 0 0 0 0 0 0 0.9905 -2.5339 -1.1901 C 0 0 0 0 0 0 1.3717 -1.9337 0.1767 C 0 0 0 0 0 0 1.4293 -0.4221 0.1115 C 0 0 0 0 0 0 0.2627 0.3424 0.3270 C 0 0 0 0 0 0 0.3127 1.7474 0.2477 C 0 0 0 0 0 0 1.5279 2.3955 -0.0455 C 0 0 0 0 0 0 2.6945 1.6358 -0.2571 C 0 0 0 0 0 0 2.6465 0.2308 -0.1783 C 0 0 0 0 0 0 1.5736 3.7302 -0.1252 N 0 0 0 0 0 0 0.2645 -8.3283 -1.7297 C 0 0 0 0 0 0 0.5381 -9.0568 -2.9149 C 0 0 0 0 0 0 0.8130 -10.4366 -2.8726 C 0 0 0 0 0 0 0.8148 -11.1170 -1.6431 C 0 0 0 0 0 0 0.5346 -10.4153 -0.4579 C 0 0 0 0 0 0 0.2592 -9.0350 -0.4989 C 0 0 0 0 0 0 -4.3106 -9.1025 -1.6025 H 0 0 0 0 0 0 -4.7100 -7.6859 -0.6305 H 0 0 0 0 0 0 -5.6528 -8.0630 -2.0703 H 0 0 0 0 0 0 -4.0552 -6.1892 -2.5542 H 0 0 0 0 0 0 -3.6638 -7.6069 -3.5215 H 0 0 0 0 0 0 1.1704 -6.4483 -3.6144 H 0 0 0 0 0 0 2.0833 -6.4397 -2.1406 H 0 0 0 0 0 0 0.2673 -4.1976 -3.1839 H 0 0 0 0 0 0 2.0000 -4.1961 -3.0400 H 0 0 0 0 0 0 -0.2375 -4.2214 0.5427 H 0 0 0 0 0 0 -1.1211 -4.2887 -0.9598 H 0 0 0 0 0 0 -0.9511 -6.5202 0.1511 H 0 0 0 0 0 0 0.7873 -6.4047 0.1636 H 0 0 0 0 0 0 0.0232 -2.1491 -1.5200 H 0 0 0 0 0 0 1.7201 -2.1794 -1.9212 H 0 0 0 0 0 0 2.3422 -2.3077 0.5071 H 0 0 0 0 0 0 0.6554 -2.2073 0.9518 H 0 0 0 0 0 0 -0.6799 -0.1327 0.5561 H 0 0 0 0 0 0 -0.5874 2.3221 0.4137 H 0 0 0 0 0 0 3.6323 2.1244 -0.4806 H 0 0 0 0 0 0 3.5548 -0.3308 -0.3414 H 0 0 0 0 0 0 0.7814 4.3006 0.1361 H 0 0 0 0 0 0 2.4514 4.2221 -0.2180 H 0 0 0 0 0 0 0.5282 -8.5725 -3.8806 H 0 0 0 0 0 0 1.0168 -10.9776 -3.7862 H 0 0 0 0 0 0 1.0221 -12.1776 -1.6103 H 0 0 0 0 0 0 0.5251 -10.9425 0.4859 H 0 0 0 0 0 0 0.0361 -8.5535 0.4401 H 0 0 0 0 0 0 0.9752 -4.0219 -1.1946 N 0 3 0 0 0 0 1.8088 -4.3184 -0.7048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 54 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03830227 > 35.4548 > 3.95405e-05 > 1 > ZINC03830227-1790 $$$$ ZINC03831003 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3951 -1.7423 -1.5061 C 0 0 0 0 0 0 0.5476 -4.0618 -1.1163 C 0 0 1 0 0 0 1.0516 -4.1260 -0.1491 H 0 0 0 0 0 0 -0.7320 -4.9285 -1.0433 C 0 0 0 0 0 0 -1.6937 -4.4356 0.0333 C 0 0 0 0 0 0 -2.0260 -2.9686 -0.2124 C 0 0 0 0 0 0 -0.7479 -2.0958 -0.2628 C 0 0 2 0 0 0 -0.2210 -2.2053 0.6887 H 0 0 0 0 0 0 -1.1521 -0.5957 -0.4227 C 0 0 0 0 0 0 -1.8314 0.0116 0.8169 C 0 0 0 0 0 0 -1.7313 -0.5751 1.8927 O 0 0 0 0 0 0 -2.5756 1.2906 0.6465 C 0 0 0 0 0 0 -2.5121 2.0496 -0.5485 C 0 0 0 0 0 0 -3.2265 3.2586 -0.6644 C 0 0 0 0 0 0 -4.0061 3.7248 0.4101 C 0 0 0 0 0 0 -4.0688 2.9840 1.6042 C 0 0 0 0 0 0 -3.3552 1.7756 1.7222 C 0 0 0 0 0 0 1.5203 -4.6351 -2.1926 C 0 0 0 0 0 0 2.0033 -6.0834 -1.9617 C 0 0 1 0 0 0 1.1685 -6.7847 -1.9847 H 0 0 0 0 0 0 2.9815 -6.5040 -3.0448 C 0 0 0 0 0 0 4.3447 -6.1399 -2.9657 C 0 0 0 0 0 0 5.2430 -6.5269 -3.9790 C 0 0 0 0 0 0 4.7843 -7.2782 -5.0775 C 0 0 0 0 0 0 3.4273 -7.6429 -5.1627 C 0 0 0 0 0 0 2.5279 -7.2565 -4.1498 C 0 0 0 0 0 0 2.5867 -6.1389 -0.6798 O 0 0 0 0 0 0 2.0379 -1.7690 -0.6242 H 0 0 0 0 0 0 1.9887 -2.0291 -2.3717 H 0 0 0 0 0 0 1.1503 -0.7047 -1.7175 H 0 0 0 0 0 0 -0.4858 -5.9631 -0.8040 H 0 0 0 0 0 0 -1.2364 -4.9510 -2.0110 H 0 0 0 0 0 0 -1.2488 -4.5598 1.0228 H 0 0 0 0 0 0 -2.6056 -5.0358 0.0303 H 0 0 0 0 0 0 -2.6966 -2.6407 0.5837 H 0 0 0 0 0 0 -2.5947 -2.8686 -1.1386 H 0 0 0 0 0 0 -1.8098 -0.4781 -1.2839 H 0 0 0 0 0 0 -0.2941 0.0520 -0.5772 H 0 0 0 0 0 0 -1.9171 1.7349 -1.3916 H 0 0 0 0 0 0 -3.1763 3.8361 -1.5769 H 0 0 0 0 0 0 -4.5528 4.6533 0.3215 H 0 0 0 0 0 0 -4.6634 3.3445 2.4322 H 0 0 0 0 0 0 -3.4133 1.2219 2.6500 H 0 0 0 0 0 0 1.0651 -4.5667 -3.1819 H 0 0 0 0 0 0 2.4362 -4.0492 -2.2342 H 0 0 0 0 0 0 4.7098 -5.5645 -2.1266 H 0 0 0 0 0 0 6.2864 -6.2515 -3.9137 H 0 0 0 0 0 0 5.4749 -7.5785 -5.8533 H 0 0 0 0 0 0 3.0794 -8.2236 -6.0056 H 0 0 0 0 0 0 1.4905 -7.5481 -4.2294 H 0 0 0 0 0 0 2.9915 -6.9928 -0.5807 H 0 0 0 0 0 0 0.1922 -2.6089 -1.3261 N 0 3 1 0 0 0 -0.3180 -2.5726 -2.1974 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03831003 > 2_S_52_18_4_3 > 7_R_52_9_6_8 > 19_S_27_21_18_20 > 52_S_7_2_1_53 > 58.9534 > 7.05466e-05 > 1 > 2_S_52_18_4_3 > 7_R_52_9_6_8 > 19_S_27_21_18_20 > 52_S_7_2_1_53 > 2_S_52_18_4_3 > 7_R_52_9_6_8 > 19_S_27_21_18_20 > 52_S_7_2_1_53 > ZINC03831003-1791 $$$$ ZINC03831348 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.4782 -0.6393 -1.0310 C 0 0 0 0 0 0 2.5093 -1.5951 -1.3858 C 0 0 0 0 0 0 1.1527 -1.3747 -1.0786 C 0 0 0 0 0 0 0.7405 -0.1939 -0.4113 C 0 0 0 0 0 0 1.7317 0.7594 -0.0648 C 0 0 0 0 0 0 3.0881 0.5403 -0.3727 C 0 0 0 0 0 0 -0.7425 0.0448 -0.0504 C 0 0 0 0 0 0 -0.9143 -0.0467 1.4847 C 0 0 0 0 0 0 -0.5846 1.0230 2.3576 C 0 0 0 0 0 0 -0.7352 0.8985 3.7523 C 0 0 0 0 0 0 -1.2031 -0.3049 4.3071 C 0 0 0 0 0 0 -1.5101 -1.3867 3.4644 C 0 0 0 0 0 0 -1.3609 -1.2601 2.0699 C 0 0 0 0 0 0 -1.1727 1.3945 -0.6976 C 0 0 0 0 0 0 -1.4784 2.4077 -0.0723 O 0 0 0 0 0 0 -1.1229 1.3320 -2.0461 O 0 0 0 0 0 0 -1.2405 2.5025 -2.8277 C 0 0 0 0 0 0 0.1851 2.9008 -3.2593 C 0 0 0 0 0 0 2.4127 2.0366 -3.8928 C 0 0 0 0 0 0 3.2030 0.8237 -4.4146 C 0 0 0 0 0 0 2.6869 0.3653 -5.7831 C 0 0 0 0 0 0 1.1796 0.0966 -5.7049 C 0 0 0 0 0 0 0.4260 1.3298 -5.1794 C 0 0 0 0 0 0 -1.5687 -0.9227 -0.6808 O 0 0 0 0 0 0 4.5226 -0.8229 -1.2435 H 0 0 0 0 0 0 2.8098 -2.5138 -1.8711 H 0 0 0 0 0 0 0.4356 -2.1417 -1.3368 H 0 0 0 0 0 0 1.4640 1.6593 0.4700 H 0 0 0 0 0 0 3.8357 1.2627 -0.0748 H 0 0 0 0 0 0 -0.2105 1.9615 1.9797 H 0 0 0 0 0 0 -0.4872 1.7272 4.4005 H 0 0 0 0 0 0 -1.3154 -0.4021 5.3779 H 0 0 0 0 0 0 -1.8527 -2.3194 3.8901 H 0 0 0 0 0 0 -1.5800 -2.1242 1.4590 H 0 0 0 0 0 0 -1.8633 2.2833 -3.6948 H 0 0 0 0 0 0 -1.7315 3.3203 -2.2970 H 0 0 0 0 0 0 0.1483 3.7403 -3.9556 H 0 0 0 0 0 0 0.7119 3.2618 -2.3738 H 0 0 0 0 0 0 2.6082 2.9051 -4.5250 H 0 0 0 0 0 0 2.7713 2.2892 -2.8933 H 0 0 0 0 0 0 3.1303 -0.0024 -3.7076 H 0 0 0 0 0 0 4.2641 1.0705 -4.4811 H 0 0 0 0 0 0 3.2150 -0.5348 -6.1032 H 0 0 0 0 0 0 2.8945 1.1271 -6.5369 H 0 0 0 0 0 0 0.9899 -0.7628 -5.0588 H 0 0 0 0 0 0 0.8026 -0.1784 -6.6917 H 0 0 0 0 0 0 -0.6337 1.0817 -5.1126 H 0 0 0 0 0 0 0.5124 2.1488 -5.8964 H 0 0 0 0 0 0 -2.4377 -0.8040 -0.3251 H 0 0 0 0 0 0 0.9490 1.7647 -3.8528 N 0 3 0 0 0 0 0.8288 0.9793 -3.2213 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 24 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 50 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03831348 > 66.4365 > 0.000139423 > 1 > ZINC03831348-1792 $$$$ ZINC03838606 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -6.9528 0.9112 3.3698 C 0 0 0 0 0 0 -8.0552 0.4463 2.6279 C 0 0 0 0 0 0 -7.8515 -0.2259 1.4077 C 0 0 0 0 0 0 -6.5428 -0.4317 0.9230 C 0 0 0 0 0 0 -5.4293 0.0394 1.6677 C 0 0 0 0 0 0 -5.6436 0.7099 2.8903 C 0 0 0 0 0 0 -4.0701 -0.0998 1.1613 C 0 0 0 0 0 0 -3.0004 -0.1966 0.7321 N 0 0 0 0 0 0 -6.3723 -1.1802 -0.3373 C 0 0 0 0 0 0 -6.0471 -2.5864 -0.2507 C 0 0 0 0 0 0 -5.7974 -3.3160 -1.3493 C 0 0 0 0 0 0 -5.8644 -2.7296 -2.6806 C 0 0 0 0 0 0 -5.6079 -3.3808 -3.6901 O 0 0 0 0 0 0 -6.2197 -1.4067 -2.7414 N 0 0 0 0 0 0 -6.4460 -0.6134 -1.5678 C 0 0 0 0 0 0 -6.7189 0.8909 -1.7674 C 0 0 2 0 0 0 -7.3607 1.2482 -0.9604 H 0 0 0 0 0 0 -7.4571 1.1700 -3.0767 C 0 0 0 0 0 0 -6.5536 0.6727 -4.2021 C 0 0 2 0 0 0 -7.0281 0.9057 -5.1578 H 0 0 0 0 0 0 -6.4409 -0.8566 -4.1028 C 0 0 0 0 0 0 -5.1734 1.3770 -4.1829 C 0 0 0 0 0 0 -5.4098 1.7117 -1.7679 C 0 0 0 0 0 0 -3.1458 1.8187 -2.7828 C 0 0 0 0 0 0 -2.0998 0.9375 -3.5005 C 0 0 0 0 0 0 -0.7042 1.5920 -3.4396 C 0 0 0 0 0 0 0.3557 0.7381 -4.1541 C 0 0 0 0 0 0 0.4049 -0.6839 -3.5767 C 0 0 0 0 0 0 -0.9777 -1.3498 -3.6274 C 0 0 0 0 0 0 -2.0352 -0.4930 -2.9138 C 0 0 0 0 0 0 -7.1125 1.4211 4.3103 H 0 0 0 0 0 0 -9.0587 0.5960 3.0027 H 0 0 0 0 0 0 -8.7037 -0.5959 0.8545 H 0 0 0 0 0 0 -4.8049 1.0765 3.4669 H 0 0 0 0 0 0 -6.0003 -3.0657 0.7181 H 0 0 0 0 0 0 -5.5559 -4.3653 -1.2559 H 0 0 0 0 0 0 -8.4223 0.6590 -3.0952 H 0 0 0 0 0 0 -7.6709 2.2348 -3.1883 H 0 0 0 0 0 0 -7.3696 -1.2982 -4.4715 H 0 0 0 0 0 0 -5.6672 -1.1932 -4.7973 H 0 0 0 0 0 0 -5.2991 2.4354 -4.4198 H 0 0 0 0 0 0 -4.5454 0.9604 -4.9709 H 0 0 0 0 0 0 -4.9147 1.6187 -0.8038 H 0 0 0 0 0 0 -5.6242 2.7753 -1.8915 H 0 0 0 0 0 0 -2.8443 1.9140 -1.7374 H 0 0 0 0 0 0 -3.1470 2.8308 -3.1922 H 0 0 0 0 0 0 -2.3597 0.8592 -4.5567 H 0 0 0 0 0 0 -0.4027 1.7379 -2.4006 H 0 0 0 0 0 0 -0.7284 2.5841 -3.8931 H 0 0 0 0 0 0 0.1397 0.6930 -5.2227 H 0 0 0 0 0 0 1.3367 1.2071 -4.0619 H 0 0 0 0 0 0 1.1289 -1.2853 -4.1289 H 0 0 0 0 0 0 0.7607 -0.6509 -2.5456 H 0 0 0 0 0 0 -0.9259 -2.3384 -3.1681 H 0 0 0 0 0 0 -1.2675 -1.5122 -4.6668 H 0 0 0 0 0 0 -1.7949 -0.4500 -1.8496 H 0 0 0 0 0 0 -2.9960 -1.0013 -2.9934 H 0 0 0 0 0 0 -4.5137 1.2454 -2.8546 N 0 3 2 0 0 0 -4.3910 0.2563 -2.6874 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 3 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 58 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 58 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03838606 > 16_R_15_23_18_17 > 19_R_22_21_18_20 > 58_R_23_22_24_59 > 92.9839 > 5.86013e-05 > 1 > 16_R_15_23_18_17 > 19_R_22_21_18_20 > 58_R_23_22_24_59 > 16_R_15_23_18_17 > 19_R_22_21_18_20 > 58_R_23_22_24_59 > ZINC03838606-1793 $$$$ ZINC03841909 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -8.4997 4.4218 4.9170 C 0 0 0 0 0 0 -8.5322 4.8760 3.5847 C 0 0 0 0 0 0 -8.0179 4.0689 2.5515 C 0 0 0 0 0 0 -7.4699 2.8029 2.8486 C 0 0 0 0 0 0 -7.4399 2.3500 4.1848 C 0 0 0 0 0 0 -7.9541 3.1589 5.2165 C 0 0 0 0 0 0 -6.9010 1.9407 1.7413 C 0 0 0 0 0 0 -5.3934 2.1806 1.5754 C 0 0 0 0 0 0 -4.7718 1.3448 0.4424 C 0 0 0 0 0 0 -2.8449 1.3357 -1.1240 C 0 0 0 0 0 0 -1.3556 1.7204 -1.3124 C 0 0 2 0 0 0 -1.0448 1.3607 -2.2957 H 0 0 0 0 0 0 -0.4769 1.0643 -0.2568 C 0 0 0 0 0 0 -0.9919 1.5458 1.0983 C 0 0 2 0 0 0 -0.3718 1.0468 1.8370 H 0 0 0 0 0 0 -2.4449 1.0626 1.2863 C 0 0 0 0 0 0 -0.9020 3.0771 1.2586 C 0 0 0 0 0 0 -0.7759 3.6833 2.4701 C 0 0 0 0 0 0 -0.8617 5.1281 2.5133 C 0 0 0 0 0 0 -1.0580 5.8566 1.4042 C 0 0 0 0 0 0 -1.1879 5.2293 0.0982 C 0 0 0 0 0 0 -1.3983 5.8870 -0.9179 O 0 0 0 0 0 0 -1.0869 3.8627 0.0714 N 0 0 0 0 0 0 -1.1086 3.2368 -1.2762 C 0 0 0 0 0 0 -0.6368 2.9682 3.7547 C 0 0 0 0 0 0 0.4196 2.0650 3.9991 C 0 0 0 0 0 0 0.4979 1.4325 5.2508 C 0 0 0 0 0 0 -0.4652 1.7426 6.2258 C 0 0 0 0 0 0 -1.4631 2.6204 6.0102 N 0 0 0 0 0 0 -1.5240 3.2401 4.8185 C 0 0 0 0 0 0 -8.8979 5.0403 5.7091 H 0 0 0 0 0 0 -8.9566 5.8437 3.3570 H 0 0 0 0 0 0 -8.0530 4.4300 1.5337 H 0 0 0 0 0 0 -7.0275 1.3819 4.4299 H 0 0 0 0 0 0 -7.9346 2.8108 6.2397 H 0 0 0 0 0 0 -7.4322 2.1591 0.8133 H 0 0 0 0 0 0 -7.1022 0.8928 1.9705 H 0 0 0 0 0 0 -4.9098 1.9631 2.5283 H 0 0 0 0 0 0 -5.2296 3.2426 1.3838 H 0 0 0 0 0 0 -5.3162 1.5688 -0.4772 H 0 0 0 0 0 0 -4.9088 0.2773 0.6266 H 0 0 0 0 0 0 -3.4538 1.8552 -1.8666 H 0 0 0 0 0 0 -2.9728 0.2679 -1.3133 H 0 0 0 0 0 0 -0.5232 -0.0240 -0.3307 H 0 0 0 0 0 0 0.5715 1.3383 -0.3939 H 0 0 0 0 0 0 -2.7825 1.3411 2.2851 H 0 0 0 0 0 0 -2.4904 -0.0274 1.2413 H 0 0 0 0 0 0 -0.7502 5.6480 3.4558 H 0 0 0 0 0 0 -1.1063 6.9343 1.4697 H 0 0 0 0 0 0 -0.1378 3.4441 -1.7320 H 0 0 0 0 0 0 -1.8406 3.7167 -1.9302 H 0 0 0 0 0 0 1.1682 1.8653 3.2462 H 0 0 0 0 0 0 1.2930 0.7355 5.4745 H 0 0 0 0 0 0 -0.4333 1.2763 7.1996 H 0 0 0 0 0 0 -2.3348 3.9433 4.6950 H 0 0 0 0 0 0 -3.3309 1.6524 0.2471 N 0 3 2 0 0 0 -3.2378 2.6545 0.3408 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 56 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03841909 > 11_R_10_24_13_12 > 14_R_17_16_13_15 > 56_R_16_10_9_57 > 51.9314 > 7.47104e-05 > 1 > 11_R_10_24_13_12 > 14_R_17_16_13_15 > 56_R_16_10_9_57 > 11_R_10_24_13_12 > 14_R_17_16_13_15 > 56_R_16_10_9_57 > ZINC03841909-1794 $$$$ ZINC03841915 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -0.1054 1.7735 0.0532 C 0 0 0 0 0 0 -0.8953 1.5200 1.2570 N 0 0 0 0 0 0 -2.3398 1.5910 1.0446 C 0 0 0 0 0 0 -0.3356 1.2007 2.4517 C 0 0 0 0 0 0 -1.1123 0.6348 3.4904 C 0 0 0 0 0 0 -0.5347 0.3114 4.7327 C 0 0 0 0 0 0 0.8308 0.5683 4.9704 C 0 0 0 0 0 0 1.6222 1.1020 3.9333 C 0 0 0 0 0 0 1.0422 1.4198 2.6904 C 0 0 0 0 0 0 1.4040 0.2332 6.2887 C 0 0 0 0 0 0 1.2100 -1.1136 6.7807 C 0 0 0 0 0 0 1.6032 -1.4788 8.0103 C 0 0 0 0 0 0 2.2391 -0.5323 8.9140 C 0 0 0 0 0 0 2.5600 -0.8470 10.0575 O 0 0 0 0 0 0 2.4214 0.7376 8.4304 N 0 0 0 0 0 0 2.0111 1.1304 7.1113 C 0 0 0 0 0 0 2.1446 2.6258 6.7508 C 0 0 2 0 0 0 2.3877 2.7432 5.6982 H 0 0 0 0 0 0 3.2680 3.3312 7.5100 C 0 0 0 0 0 0 2.9530 3.1805 8.9916 C 0 0 2 0 0 0 3.7053 3.7264 9.5650 H 0 0 0 0 0 0 3.0906 1.6926 9.3512 C 0 0 0 0 0 0 1.5655 3.7835 9.3440 C 0 0 0 0 0 0 0.8216 3.3581 7.0379 C 0 0 0 0 0 0 -0.8749 3.6905 8.8275 C 0 0 0 0 0 0 -1.8933 2.7231 8.3185 C 0 0 0 0 0 0 -2.2473 1.5112 8.8598 C 0 0 0 0 0 0 -3.2375 0.8266 8.0965 C 0 0 0 0 0 0 -3.6311 1.5281 6.9883 C 0 0 0 0 0 0 -2.8038 3.0534 6.8643 S 0 0 0 0 0 0 0.7019 1.0460 -0.0431 H 0 0 0 0 0 0 0.3321 2.7721 0.0846 H 0 0 0 0 0 0 -0.7055 1.6999 -0.8550 H 0 0 0 0 0 0 -2.7609 0.5894 0.9470 H 0 0 0 0 0 0 -2.8334 2.0940 1.8770 H 0 0 0 0 0 0 -2.5930 2.1497 0.1425 H 0 0 0 0 0 0 -2.1613 0.4261 3.3459 H 0 0 0 0 0 0 -1.1562 -0.1194 5.5044 H 0 0 0 0 0 0 2.6825 1.2546 4.0722 H 0 0 0 0 0 0 1.6770 1.8364 1.9231 H 0 0 0 0 0 0 0.7567 -1.8555 6.1368 H 0 0 0 0 0 0 1.4581 -2.4970 8.3419 H 0 0 0 0 0 0 4.2371 2.8895 7.2676 H 0 0 0 0 0 0 3.3316 4.3840 7.2280 H 0 0 0 0 0 0 4.1505 1.4286 9.3620 H 0 0 0 0 0 0 2.7511 1.5610 10.3813 H 0 0 0 0 0 0 1.5964 4.8684 9.2247 H 0 0 0 0 0 0 1.3374 3.5944 10.3946 H 0 0 0 0 0 0 0.8884 4.4102 6.7545 H 0 0 0 0 0 0 0.0360 2.9242 6.4187 H 0 0 0 0 0 0 -0.9790 3.7672 9.9112 H 0 0 0 0 0 0 -1.0537 4.6909 8.4288 H 0 0 0 0 0 0 -1.8449 1.0846 9.7686 H 0 0 0 0 0 0 -3.6291 -0.1398 8.3862 H 0 0 0 0 0 0 -4.3723 1.2513 6.2479 H 0 0 0 0 0 0 0.4888 3.2296 8.4796 N 0 3 2 0 0 0 0.4756 2.2351 8.6546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 56 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 56 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03841915 > 17_R_16_24_19_18 > 20_R_23_22_19_21 > 56_R_25_24_23_57 > 64.5686 > 7.52852e-05 > 1 > 17_R_16_24_19_18 > 20_R_23_22_19_21 > 56_R_25_24_23_57 > 17_R_16_24_19_18 > 20_R_23_22_19_21 > 56_R_25_24_23_57 > ZINC03841915-1795 $$$$ ZINC03846608 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.4156 5.8178 0.7372 C 0 0 0 0 0 0 0.1650 5.0779 0.4806 N 0 0 0 0 0 0 0.2691 3.6911 0.1281 C 0 0 0 0 0 0 1.5229 3.0285 0.0665 C 0 0 0 0 0 0 1.6005 1.6669 -0.2785 C 0 0 0 0 0 0 0.4289 0.9475 -0.5646 C 0 0 0 0 0 0 -0.8187 1.5926 -0.5035 C 0 0 0 0 0 0 -0.9049 2.9624 -0.1579 C 0 0 0 0 0 0 -2.1877 3.6752 -0.0796 C 0 0 0 0 0 0 -2.2696 4.9896 0.2788 C 0 0 0 0 0 0 -1.0297 5.7294 0.6187 C 0 0 0 0 0 0 -1.0626 6.8922 1.0303 O 0 0 0 0 0 0 -3.6181 5.6584 0.3097 C 0 0 0 0 0 0 -4.6854 5.0311 0.2832 O 0 0 0 0 0 0 -3.7597 7.1920 0.3720 C 0 0 0 0 0 0 -5.1713 7.7360 0.0322 C 0 0 2 0 0 0 -5.4363 7.3629 -0.9598 H 0 0 0 0 0 0 -5.2260 9.2534 -0.0142 C 0 0 0 0 0 0 -4.6214 10.0380 0.9925 C 0 0 0 0 0 0 -4.7063 11.4428 0.9464 C 0 0 0 0 0 0 -5.3954 12.0993 -0.1002 C 0 0 0 0 0 0 -5.9960 11.3037 -1.1038 C 0 0 0 0 0 0 -5.9145 9.8986 -1.0626 C 0 0 0 0 0 0 -5.4790 13.4527 -0.1401 N 0 0 0 0 0 0 -5.8745 14.1913 -1.3385 C 0 0 0 0 0 0 -5.1542 14.3079 1.0005 C 0 0 0 0 0 0 -3.2489 2.9102 -0.4066 O 0 0 0 0 0 0 2.0861 5.7349 -0.1187 H 0 0 0 0 0 0 1.2986 6.8874 0.9154 H 0 0 0 0 0 0 1.9209 5.4085 1.6126 H 0 0 0 0 0 0 2.4509 3.5358 0.2828 H 0 0 0 0 0 0 2.5610 1.1728 -0.3223 H 0 0 0 0 0 0 0.4861 -0.0989 -0.8294 H 0 0 0 0 0 0 -1.7066 1.0185 -0.7258 H 0 0 0 0 0 0 -3.4509 7.5196 1.3645 H 0 0 0 0 0 0 -3.0467 7.6223 -0.3334 H 0 0 0 0 0 0 -4.0749 9.5905 1.8099 H 0 0 0 0 0 0 -4.2179 12.0116 1.7241 H 0 0 0 0 0 0 -6.5363 11.7623 -1.9190 H 0 0 0 0 0 0 -6.3866 9.3339 -1.8544 H 0 0 0 0 0 0 -6.9564 14.1551 -1.4719 H 0 0 0 0 0 0 -5.5793 15.2405 -1.2893 H 0 0 0 0 0 0 -5.4023 13.7735 -2.2288 H 0 0 0 0 0 0 -4.0733 14.4058 1.1099 H 0 0 0 0 0 0 -5.5708 15.3104 0.8916 H 0 0 0 0 0 0 -5.5596 13.8975 1.9262 H 0 0 0 0 0 0 -6.0445 7.6318 1.8888 H 0 0 0 0 0 0 -7.1178 7.5898 0.6425 H 0 0 0 0 0 0 -4.0382 3.4218 -0.2749 H 0 0 0 0 0 0 -6.2160 7.2688 0.9634 N 0 3 0 0 0 0 -6.1937 6.2542 0.9743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 49 1 0 0 0 47 50 1 0 0 0 48 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03846608 > 16_R_50_18_15_17 > 30.0341 > 9.3723e-05 > 1 > 16_R_50_18_15_17 > 16_R_50_18_15_17 > ZINC03846608-1796 $$$$ ZINC03847179 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.8091 -2.1517 -5.2442 C 0 0 0 0 0 0 4.5267 -1.6732 -3.9375 O 0 0 0 0 0 0 5.3805 -2.0103 -2.9093 C 0 0 0 0 0 0 6.4802 -2.8887 -3.0565 C 0 0 0 0 0 0 7.3036 -3.1954 -1.9583 C 0 0 0 0 0 0 7.0434 -2.6395 -0.6868 C 0 0 0 0 0 0 5.9536 -1.7497 -0.5464 C 0 0 0 0 0 0 5.1230 -1.4307 -1.6478 C 0 0 0 0 0 0 4.0436 -0.5789 -1.5623 O 0 0 0 0 0 0 3.9198 0.2706 -0.4277 C 0 0 0 0 0 0 2.7720 1.2567 -0.5552 C 0 0 0 0 0 0 1.8534 1.1735 -1.6251 C 0 0 0 0 0 0 0.7907 2.0933 -1.7205 C 0 0 0 0 0 0 0.6390 3.0993 -0.7471 C 0 0 0 0 0 0 1.5508 3.1857 0.3223 C 0 0 0 0 0 0 2.6137 2.2661 0.4181 C 0 0 0 0 0 0 7.9393 -3.0238 0.4979 C 0 0 1 0 0 0 8.8204 -3.4933 0.0567 H 0 0 0 0 0 0 8.4933 -1.8077 1.2779 C 0 0 0 0 0 0 7.5429 -1.3245 2.3626 C 0 0 0 0 0 0 7.2615 -0.1423 2.5026 O 0 0 0 0 0 0 6.9306 -2.4063 3.2361 C 0 0 0 0 0 0 6.3563 -3.5643 2.3914 C 0 0 2 0 0 0 5.4792 -3.1957 1.8551 H 0 0 0 0 0 0 6.8059 -5.2493 0.6174 C 0 0 0 0 0 0 6.3915 -6.3934 1.5546 C 0 0 0 0 0 0 5.3489 -5.9055 2.5651 C 0 0 0 0 0 0 5.8918 -4.6963 3.3351 C 0 0 0 0 0 0 4.0664 -1.7578 -5.9381 H 0 0 0 0 0 0 5.7893 -1.8192 -5.5887 H 0 0 0 0 0 0 4.7573 -3.2401 -5.2907 H 0 0 0 0 0 0 6.7111 -3.3394 -4.0103 H 0 0 0 0 0 0 8.1361 -3.8669 -2.1160 H 0 0 0 0 0 0 5.7409 -1.3037 0.4094 H 0 0 0 0 0 0 4.8429 0.8343 -0.2802 H 0 0 0 0 0 0 3.7392 -0.3268 0.4667 H 0 0 0 0 0 0 1.9593 0.4077 -2.3804 H 0 0 0 0 0 0 0.0924 2.0277 -2.5426 H 0 0 0 0 0 0 -0.1757 3.8055 -0.8224 H 0 0 0 0 0 0 1.4346 3.9595 1.0677 H 0 0 0 0 0 0 3.3096 2.3415 1.2409 H 0 0 0 0 0 0 9.4240 -2.0793 1.7767 H 0 0 0 0 0 0 8.7367 -0.9879 0.5999 H 0 0 0 0 0 0 6.1473 -1.9599 3.8512 H 0 0 0 0 0 0 7.6991 -2.7641 3.9221 H 0 0 0 0 0 0 5.9421 -4.9523 0.0186 H 0 0 0 0 0 0 7.5614 -5.6129 -0.0815 H 0 0 0 0 0 0 7.2614 -6.7959 2.0768 H 0 0 0 0 0 0 5.9797 -7.2202 0.9723 H 0 0 0 0 0 0 5.0893 -6.7087 3.2576 H 0 0 0 0 0 0 4.4241 -5.6373 2.0500 H 0 0 0 0 0 0 6.7144 -5.0183 3.9766 H 0 0 0 0 0 0 5.1174 -4.3241 4.0095 H 0 0 0 0 0 0 7.3365 -4.0798 1.3797 N 0 3 1 0 0 0 8.1062 -4.4531 1.9175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 54 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 54 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03847179 > 17_R_54_6_19_18 > 23_S_54_22_28_24 > 54_R_17_23_25_55 > 47.7576 > 7.23104e-05 > 1 > 17_R_54_6_19_18 > 23_S_54_22_28_24 > 54_R_17_23_25_55 > 17_R_54_6_19_18 > 23_S_54_22_28_24 > 54_R_17_23_25_55 > ZINC03847179-1797 $$$$ ZINC03848066 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.7840 4.4783 3.5159 C 0 0 0 0 0 0 -3.5539 3.2653 2.9582 C 0 0 1 0 0 0 -3.4014 2.4279 3.6427 H 0 0 0 0 0 0 -5.0504 3.5091 2.8628 C 0 0 0 0 0 0 -5.5619 4.6990 2.2933 C 0 0 0 0 0 0 -6.9525 4.8929 2.1858 C 0 0 0 0 0 0 -7.8407 3.9017 2.6420 C 0 0 0 0 0 0 -7.3392 2.7156 3.2087 C 0 0 0 0 0 0 -5.9494 2.5185 3.3180 C 0 0 0 0 0 0 -1.7538 2.2237 1.5658 C 0 0 0 0 0 0 -1.4128 1.7650 0.1358 C 0 0 0 0 0 0 -0.0642 1.1576 0.0663 N 0 0 0 0 0 0 0.0309 -0.1968 0.2070 C 0 0 0 0 0 0 -0.9315 -0.9204 0.4714 O 0 0 0 0 0 0 1.3805 -0.7302 0.0540 C 0 0 0 0 0 0 2.4574 0.0578 -0.1654 C 0 0 0 0 0 0 3.6189 -0.6980 -0.2585 N 0 0 0 0 0 0 3.1650 -1.9424 -0.0921 C 0 0 0 0 0 0 1.8335 -2.0459 0.1036 N 0 0 0 0 0 0 1.0721 -3.2634 0.3134 C 0 0 0 0 0 0 2.2637 1.4578 -0.2500 N 0 0 0 0 0 0 1.0157 2.0004 -0.1034 C 0 0 0 0 0 0 0.8456 3.2233 -0.0918 O 0 0 0 0 0 0 3.4259 2.3258 -0.4559 C 0 0 0 0 0 0 -2.8269 5.3460 2.8571 H 0 0 0 0 0 0 -3.1988 4.7829 4.4786 H 0 0 0 0 0 0 -1.7319 4.2511 3.6892 H 0 0 0 0 0 0 -4.9087 5.4830 1.9380 H 0 0 0 0 0 0 -7.3442 5.8060 1.7580 H 0 0 0 0 0 0 -8.9087 4.0544 2.5636 H 0 0 0 0 0 0 -8.0266 1.9599 3.5646 H 0 0 0 0 0 0 -5.5920 1.6003 3.7638 H 0 0 0 0 0 0 -1.7374 1.3679 2.2439 H 0 0 0 0 0 0 -1.0004 2.9286 1.9215 H 0 0 0 0 0 0 -1.4803 2.6057 -0.5589 H 0 0 0 0 0 0 -2.1725 1.0690 -0.2279 H 0 0 0 0 0 0 3.8224 -2.8007 -0.1110 H 0 0 0 0 0 0 0.3091 -3.3614 -0.4596 H 0 0 0 0 0 0 1.7288 -4.1333 0.2703 H 0 0 0 0 0 0 0.5894 -3.2352 1.2907 H 0 0 0 0 0 0 3.2438 3.0403 -1.2603 H 0 0 0 0 0 0 3.6473 2.8869 0.4525 H 0 0 0 0 0 0 4.3214 1.7640 -0.7241 H 0 0 0 0 0 0 -3.0858 2.8636 1.6157 N 0 3 0 0 0 0 -3.1019 3.6767 1.0167 H 0 0 0 0 0 0 -3.7704 2.2078 1.2635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 1 44 1 M END > ZINC03848066 > 2_S_44_4_1_3 > 8.31448 > 0.00015837 > 1 > 2_S_44_4_1_3 > 2_S_44_4_1_3 > ZINC03848066-1798 $$$$ ZINC03848066 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.8493 4.5362 3.5548 C 0 0 0 0 0 0 -3.5936 3.3076 2.9969 C 0 0 1 0 0 0 -3.4486 2.4812 3.6962 H 0 0 0 0 0 0 -5.0894 3.5328 2.8634 C 0 0 0 0 0 0 -5.6010 4.7100 2.2680 C 0 0 0 0 0 0 -6.9907 4.8854 2.1244 C 0 0 0 0 0 0 -7.8778 3.8888 2.5703 C 0 0 0 0 0 0 -7.3764 2.7158 3.1634 C 0 0 0 0 0 0 -5.9875 2.5367 3.3090 C 0 0 0 0 0 0 -1.7508 2.2643 1.6469 C 0 0 0 0 0 0 -1.3681 1.7861 0.2275 C 0 0 0 0 0 0 -0.0185 1.1623 0.1629 N 0 0 0 0 0 0 0.0608 -0.1930 0.3059 C 0 0 0 0 0 0 -0.8985 -0.9012 0.6080 O 0 0 0 0 0 0 1.4183 -0.7801 0.0810 C 0 0 0 0 0 0 2.4642 0.0231 -0.1822 C 0 0 0 0 0 0 3.1958 -2.0644 -0.1753 C 0 0 0 0 0 0 1.8699 -2.0755 0.0901 N 0 0 0 0 0 0 1.1112 -3.3109 0.3308 C 0 0 0 0 0 0 2.3012 1.4276 -0.2433 N 0 0 0 0 0 0 1.0667 1.9853 -0.0432 C 0 0 0 0 0 0 0.9257 3.2065 -0.0301 O 0 0 0 0 0 0 3.4554 2.2985 -0.5021 C 0 0 0 0 0 0 -2.8896 5.3962 2.8858 H 0 0 0 0 0 0 -3.2895 4.8477 4.5042 H 0 0 0 0 0 0 -1.7989 4.3248 3.7551 H 0 0 0 0 0 0 -4.9512 5.5006 1.9216 H 0 0 0 0 0 0 -7.3843 5.7895 1.6790 H 0 0 0 0 0 0 -8.9457 4.0285 2.4660 H 0 0 0 0 0 0 -8.0647 1.9580 3.5136 H 0 0 0 0 0 0 -5.6330 1.6289 3.7775 H 0 0 0 0 0 0 -1.7437 1.4196 2.3389 H 0 0 0 0 0 0 -1.0124 2.9817 2.0095 H 0 0 0 0 0 0 -1.4249 2.6237 -0.4724 H 0 0 0 0 0 0 -2.1281 1.0943 -0.1445 H 0 0 0 0 0 0 3.8403 -2.9322 -0.2416 H 0 0 0 0 0 0 0.3069 -3.3941 -0.4025 H 0 0 0 0 0 0 1.7600 -4.1847 0.2454 H 0 0 0 0 0 0 0.6801 -3.2853 1.3331 H 0 0 0 0 0 0 3.2643 2.9509 -1.3572 H 0 0 0 0 0 0 3.6547 2.9391 0.3595 H 0 0 0 0 0 0 4.3704 1.7481 -0.7188 H 0 0 0 0 0 0 -3.0937 2.8949 1.6678 N 0 3 0 0 0 0 -3.1208 3.7064 1.0659 H 0 0 0 0 0 0 -3.7779 2.2358 1.3185 H 0 0 0 0 0 0 3.5691 -0.7758 -0.3424 N 0 3 0 0 0 0 4.5145 -0.4719 -0.5544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 46 2 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 46 47 1 0 0 0 M CHG 2 43 1 46 1 M END > ZINC03848066 > 2_S_43_4_1_3 > 91.4368 > 4.80415e-05 > 1 > 2_S_43_4_1_3 > 2_S_43_4_1_3 > ZINC03848066-1799 $$$$ ZINC03848068 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.9163 -1.1471 -3.6938 C 0 0 0 0 0 0 4.6648 0.0175 -3.0167 C 0 0 2 0 0 0 4.5435 0.9034 -3.6439 H 0 0 0 0 0 0 6.1554 -0.2403 -2.8759 C 0 0 0 0 0 0 6.6408 -1.4743 -2.3825 C 0 0 0 0 0 0 8.0252 -1.6819 -2.2305 C 0 0 0 0 0 0 8.9332 -0.6608 -2.5662 C 0 0 0 0 0 0 8.4576 0.5692 -3.0565 C 0 0 0 0 0 0 7.0741 0.7801 -3.2100 C 0 0 0 0 0 0 2.8035 0.9525 -1.6291 C 0 0 0 0 0 0 2.4127 1.3311 -0.1883 C 0 0 0 0 0 0 1.0903 1.9956 -0.1400 N 0 0 0 0 0 0 -0.0056 1.2149 0.0900 C 0 0 0 0 0 0 0.0423 -0.0140 0.1743 O 0 0 0 0 0 0 -1.2626 1.9487 0.1963 C 0 0 0 0 0 0 -1.3423 3.2892 0.0365 C 0 0 0 0 0 0 -2.6516 3.7318 0.1737 N 0 0 0 0 0 0 -3.3121 2.5989 0.4240 C 0 0 0 0 0 0 -2.5504 1.4849 0.4516 N 0 0 0 0 0 0 -2.9967 0.1258 0.6959 C 0 0 0 0 0 0 -0.1550 4.0074 -0.2449 N 0 0 0 0 0 0 1.0434 3.3570 -0.3626 C 0 0 0 0 0 0 2.0704 3.9592 -0.6905 O 0 0 0 0 0 0 -0.2318 5.4559 -0.4513 C 0 0 0 0 0 0 3.9280 -2.0607 -3.0989 H 0 0 0 0 0 0 2.8736 -0.9007 -3.8954 H 0 0 0 0 0 0 4.3716 -1.3830 -4.6574 H 0 0 0 0 0 0 5.9725 -2.2816 -2.1201 H 0 0 0 0 0 0 8.3975 -2.6280 -1.8611 H 0 0 0 0 0 0 9.9967 -0.8235 -2.4538 H 0 0 0 0 0 0 9.1602 1.3485 -3.3197 H 0 0 0 0 0 0 6.7370 1.7330 -3.5949 H 0 0 0 0 0 0 2.0620 0.2673 -2.0435 H 0 0 0 0 0 0 2.8090 1.8410 -2.2639 H 0 0 0 0 0 0 3.1726 1.9803 0.2535 H 0 0 0 0 0 0 2.4276 0.4452 0.4508 H 0 0 0 0 0 0 -4.3806 2.5817 0.5890 H 0 0 0 0 0 0 -2.7837 -0.4965 -0.1738 H 0 0 0 0 0 0 -2.4794 -0.2839 1.5641 H 0 0 0 0 0 0 -4.0706 0.1080 0.8867 H 0 0 0 0 0 0 0.5257 5.9764 0.1368 H 0 0 0 0 0 0 -0.0719 5.6994 -1.5021 H 0 0 0 0 0 0 -1.1996 5.8659 -0.1603 H 0 0 0 0 0 0 4.1409 0.3231 -1.6694 N 0 3 0 0 0 0 4.8040 0.9626 -1.2518 H 0 0 0 0 0 0 4.1463 -0.5258 -1.1225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 1 44 1 M END > ZINC03848068 > 2_R_44_4_1_3 > 8.30426 > 7.6419e-05 > 1 > 2_R_44_4_1_3 > 2_R_44_4_1_3 > ZINC03848068-1800 $$$$ ZINC03848068 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.9752 -1.2040 -3.7126 C 0 0 0 0 0 0 4.7085 -0.0189 -3.0551 C 0 0 2 0 0 0 4.5962 0.8495 -3.7081 H 0 0 0 0 0 0 6.1965 -0.2669 -2.8810 C 0 0 0 0 0 0 6.6766 -1.4839 -2.3419 C 0 0 0 0 0 0 8.0586 -1.6817 -2.1587 C 0 0 0 0 0 0 8.9693 -0.6681 -2.5087 C 0 0 0 0 0 0 8.4993 0.5444 -3.0453 C 0 0 0 0 0 0 7.1182 0.7459 -3.2303 C 0 0 0 0 0 0 2.8243 0.9579 -1.7126 C 0 0 0 0 0 0 2.3959 1.3605 -0.2828 C 0 0 0 0 0 0 1.0622 2.0187 -0.2335 N 0 0 0 0 0 0 -0.0261 1.2295 0.0045 C 0 0 0 0 0 0 0.0231 0.0015 0.0542 O 0 0 0 0 0 0 -1.3167 1.9623 0.1937 C 0 0 0 0 0 0 -1.3556 3.3008 0.0692 C 0 0 0 0 0 0 -3.3988 2.6036 0.5514 C 0 0 0 0 0 0 -2.5836 1.5266 0.4887 N 0 0 0 0 0 0 -3.0524 0.1526 0.7168 C 0 0 0 0 0 0 -0.1866 4.0328 -0.2478 N 0 0 0 0 0 0 1.0052 3.3819 -0.4234 C 0 0 0 0 0 0 2.0124 3.9995 -0.7630 O 0 0 0 0 0 0 -0.2454 5.4914 -0.4106 C 0 0 0 0 0 0 3.9835 -2.1029 -3.0956 H 0 0 0 0 0 0 2.9349 -0.9697 -3.9382 H 0 0 0 0 0 0 4.4478 -1.4627 -4.6623 H 0 0 0 0 0 0 6.0085 -2.2881 -2.0695 H 0 0 0 0 0 0 8.4286 -2.6155 -1.7564 H 0 0 0 0 0 0 10.0314 -0.8246 -2.3742 H 0 0 0 0 0 0 9.2059 1.3157 -3.3220 H 0 0 0 0 0 0 6.7881 1.6846 -3.6538 H 0 0 0 0 0 0 2.0922 0.2687 -2.1370 H 0 0 0 0 0 0 2.8484 1.8379 -2.3589 H 0 0 0 0 0 0 3.1505 2.0169 0.1583 H 0 0 0 0 0 0 2.4147 0.4819 0.3671 H 0 0 0 0 0 0 -4.4594 2.5890 0.7697 H 0 0 0 0 0 0 -2.8824 -0.4449 -0.1806 H 0 0 0 0 0 0 -2.5008 -0.2879 1.5494 H 0 0 0 0 0 0 -4.1180 0.1429 0.9533 H 0 0 0 0 0 0 0.4807 5.9834 0.2407 H 0 0 0 0 0 0 -0.0065 5.7738 -1.4381 H 0 0 0 0 0 0 -1.2222 5.9123 -0.1745 H 0 0 0 0 0 0 4.1633 0.3188 -1.7226 N 0 3 0 0 0 0 4.8372 0.9536 -1.3133 H 0 0 0 0 0 0 4.1671 -0.5254 -1.1669 H 0 0 0 0 0 0 -2.6502 3.6993 0.2925 N 0 3 0 0 0 0 -3.0061 4.6502 0.2750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 46 2 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 46 47 1 0 0 0 M CHG 2 43 1 46 1 M END > ZINC03848068 > 2_R_43_4_1_3 > 91.4291 > 9.71177e-05 > 1 > 2_R_43_4_1_3 > 2_R_43_4_1_3 > ZINC03848068-1801 $$$$ ZINC03848085 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.6268 4.6851 1.8414 C 0 0 0 0 0 0 2.5691 3.4839 0.9029 C 0 0 0 0 0 0 3.5505 2.4845 1.0024 C 0 0 0 0 0 0 3.5966 1.3213 0.1998 C 0 0 0 0 0 0 2.6212 1.2232 -0.7927 N 0 0 0 0 0 0 2.4570 0.3004 -1.7974 C 0 0 0 0 0 0 3.1934 -0.8043 -2.2738 C 0 0 0 0 0 0 2.6960 -1.5618 -3.3514 C 0 0 0 0 0 0 1.4734 -1.2093 -3.9551 C 0 0 0 0 0 0 0.7578 -0.0860 -3.4964 C 0 0 0 0 0 0 1.2471 0.6882 -2.4229 C 0 0 0 0 0 0 0.7245 1.8348 -1.8556 N 0 0 0 0 0 0 1.5764 2.1971 -0.8907 C 0 0 0 0 0 0 1.5370 3.3399 -0.0455 C 0 0 0 0 0 0 0.4661 4.3302 -0.1693 C 0 0 0 0 0 0 -0.3738 5.1226 -0.2533 N 0 0 0 0 0 0 4.4773 0.3149 0.4076 N 0 0 0 0 0 0 3.9805 -0.9048 1.0451 C 0 0 0 0 0 0 4.8238 -2.1532 0.7163 C 0 0 0 0 0 0 6.7056 -0.7028 0.0490 C 0 0 0 0 0 0 5.9138 0.5529 0.4579 C 0 0 0 0 0 0 7.1199 -3.0844 0.5499 C 0 0 0 0 0 0 6.9417 -4.1532 1.6165 C 0 0 0 0 0 0 6.3957 -5.3501 1.3447 C 0 0 0 0 0 0 7.4212 -3.7912 3.0104 C 0 0 0 0 0 0 2.6803 5.6152 1.2727 H 0 0 0 0 0 0 1.7359 4.7255 2.4704 H 0 0 0 0 0 0 3.4956 4.6513 2.4992 H 0 0 0 0 0 0 4.3019 2.5921 1.7686 H 0 0 0 0 0 0 4.1484 -1.0582 -1.8546 H 0 0 0 0 0 0 3.2525 -2.4065 -3.7302 H 0 0 0 0 0 0 1.0893 -1.7849 -4.7847 H 0 0 0 0 0 0 -0.1676 0.2005 -3.9735 H 0 0 0 0 0 0 3.9581 -0.7429 2.1241 H 0 0 0 0 0 0 2.9430 -1.0812 0.7479 H 0 0 0 0 0 0 4.6015 -2.5026 -0.2922 H 0 0 0 0 0 0 4.5217 -2.9634 1.3821 H 0 0 0 0 0 0 6.5597 -0.9011 -1.0152 H 0 0 0 0 0 0 7.7723 -0.5160 0.1872 H 0 0 0 0 0 0 6.1696 1.3795 -0.2095 H 0 0 0 0 0 0 6.1906 0.8693 1.4652 H 0 0 0 0 0 0 6.8810 -3.4826 -0.4388 H 0 0 0 0 0 0 8.1774 -2.8141 0.5271 H 0 0 0 0 0 0 6.2780 -6.1024 2.1139 H 0 0 0 0 0 0 6.0571 -5.6154 0.3522 H 0 0 0 0 0 0 8.4779 -3.5198 2.9951 H 0 0 0 0 0 0 6.8547 -2.9599 3.4293 H 0 0 0 0 0 0 7.3146 -4.6357 3.6941 H 0 0 0 0 0 0 6.2842 -1.8906 0.8369 N 0 3 0 0 0 0 6.4514 -1.6622 1.8060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 49 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03848085 > 73.2891 > 9.80834e-05 > 1 > ZINC03848085-1802 $$$$ ZINC03848085 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.6171 4.1963 2.2303 C 0 0 0 0 0 0 2.5796 3.1595 1.1129 C 0 0 0 0 0 0 3.4566 2.0550 1.1603 C 0 0 0 0 0 0 3.4250 1.0917 0.1266 C 0 0 0 0 0 0 2.5347 1.2015 -0.9620 N 0 0 0 0 0 0 2.2843 0.4351 -2.0897 C 0 0 0 0 0 0 2.8720 -0.7548 -2.5231 C 0 0 0 0 0 0 2.3928 -1.3022 -3.7337 C 0 0 0 0 0 0 1.3669 -0.6746 -4.4708 C 0 0 0 0 0 0 0.7775 0.5275 -4.0277 C 0 0 0 0 0 0 1.2659 1.0480 -2.8325 C 0 0 0 0 0 0 1.7146 2.2532 -0.9866 C 0 0 0 0 0 0 1.6860 3.2670 0.0178 C 0 0 0 0 0 0 0.7506 4.3803 -0.0990 C 0 0 0 0 0 0 0.0059 5.2540 -0.2050 N 0 0 0 0 0 0 4.2695 0.0367 0.1840 N 0 0 0 0 0 0 3.9800 -1.0149 1.1639 C 0 0 0 0 0 0 4.8120 -2.2950 0.9454 C 0 0 0 0 0 0 6.5082 -1.0058 -0.2709 C 0 0 0 0 0 0 5.6933 0.2867 -0.0616 C 0 0 0 0 0 0 7.1208 -3.1906 0.7090 C 0 0 0 0 0 0 7.1400 -3.9719 2.0131 C 0 0 0 0 0 0 6.6458 -5.2174 2.1083 C 0 0 0 0 0 0 7.7575 -3.2644 3.2057 C 0 0 0 0 0 0 2.8612 5.1846 1.8367 H 0 0 0 0 0 0 1.6509 4.2615 2.7337 H 0 0 0 0 0 0 3.3643 3.9514 2.9863 H 0 0 0 0 0 0 4.1458 1.9537 1.9876 H 0 0 0 0 0 0 3.6569 -1.2495 -1.9750 H 0 0 0 0 0 0 2.8178 -2.2237 -4.1104 H 0 0 0 0 0 0 1.0251 -1.1240 -5.3952 H 0 0 0 0 0 0 -0.0089 1.0043 -4.5977 H 0 0 0 0 0 0 4.1630 -0.6251 2.1674 H 0 0 0 0 0 0 2.9169 -1.2642 1.1275 H 0 0 0 0 0 0 4.4693 -2.8093 0.0456 H 0 0 0 0 0 0 4.6348 -2.9785 1.7777 H 0 0 0 0 0 0 6.2490 -1.4557 -1.2313 H 0 0 0 0 0 0 7.5704 -0.7575 -0.3207 H 0 0 0 0 0 0 5.8041 0.9302 -0.9374 H 0 0 0 0 0 0 6.1054 0.8490 0.7789 H 0 0 0 0 0 0 6.7852 -3.8237 -0.1152 H 0 0 0 0 0 0 8.1502 -2.9058 0.4816 H 0 0 0 0 0 0 6.6711 -5.7616 3.0439 H 0 0 0 0 0 0 6.2111 -5.7317 1.2621 H 0 0 0 0 0 0 8.7850 -2.9687 2.9878 H 0 0 0 0 0 0 7.1925 -2.3765 3.4883 H 0 0 0 0 0 0 7.7903 -3.9206 4.0778 H 0 0 0 0 0 0 6.2601 -1.9845 0.8168 N 0 3 0 0 0 0 6.5345 -1.5307 1.6767 H 0 0 0 0 0 0 0.9433 2.1930 -2.0891 N 0 3 0 0 0 0 0.2376 2.8805 -2.3338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 50 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 48 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03848085 > 142.831 > 7.93389e-05 > 1 > ZINC03848085-1803 $$$$ ZINC03848089 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.4633 2.2020 0.2338 C 0 0 0 0 0 0 0.1507 2.5422 0.6098 C 0 0 0 0 0 0 -0.3306 3.8498 0.4018 C 0 0 0 0 0 0 0.5035 4.8330 -0.1893 C 0 0 0 0 0 0 1.8172 4.4792 -0.5583 C 0 0 0 0 0 0 2.2974 3.1725 -0.3501 C 0 0 0 0 0 0 0.1213 6.1325 -0.4370 O 0 0 0 0 0 0 -1.1773 6.5421 -0.0503 C 0 0 0 0 0 0 -1.2954 8.0158 -0.4682 C 0 0 0 0 0 0 -0.3227 9.3999 -2.3159 C 0 0 0 0 0 0 1.0380 8.8155 -2.5652 C 0 0 0 0 0 0 2.1712 9.5149 -2.3783 N 0 0 0 0 0 0 2.2488 10.4791 -2.0874 H 0 0 0 0 0 0 3.2248 8.6699 -2.6889 C 0 0 0 0 0 0 4.6221 8.8097 -2.6911 C 0 0 0 0 0 0 5.4142 7.7086 -3.0740 C 0 0 0 0 0 0 4.8067 6.4912 -3.4486 C 0 0 0 0 0 0 3.4013 6.3617 -3.4435 C 0 0 0 0 0 0 2.5909 7.4485 -3.0630 C 0 0 0 0 0 0 1.2102 7.5549 -2.9710 N 0 0 0 0 0 0 -2.3029 7.8968 -2.7697 C 0 0 0 0 0 0 -1.9267 7.4963 -4.2143 C 0 0 0 0 0 0 -3.1734 7.1331 -5.0374 C 0 0 0 0 0 0 -4.2028 8.2739 -5.0277 C 0 0 0 0 0 0 -4.5865 8.6665 -3.5923 C 0 0 0 0 0 0 -3.3469 9.0415 -2.7633 C 0 0 0 0 0 0 1.8316 1.1983 0.3960 H 0 0 0 0 0 0 -0.4865 1.7949 1.0616 H 0 0 0 0 0 0 -1.3427 4.0607 0.7102 H 0 0 0 0 0 0 2.4697 5.2166 -1.0026 H 0 0 0 0 0 0 3.3077 2.9153 -0.6359 H 0 0 0 0 0 0 -1.9422 5.9303 -0.5300 H 0 0 0 0 0 0 -1.2977 6.4488 1.0305 H 0 0 0 0 0 0 -2.2510 8.4307 -0.1472 H 0 0 0 0 0 0 -0.5268 8.5647 0.0787 H 0 0 0 0 0 0 -0.6691 9.8721 -3.2350 H 0 0 0 0 0 0 -0.2950 10.1555 -1.5295 H 0 0 0 0 0 0 5.0947 9.7388 -2.4080 H 0 0 0 0 0 0 6.4938 7.7948 -3.0846 H 0 0 0 0 0 0 5.4250 5.6534 -3.7444 H 0 0 0 0 0 0 2.9426 5.4288 -3.7340 H 0 0 0 0 0 0 -2.7879 7.0199 -2.3391 H 0 0 0 0 0 0 -1.3975 8.3022 -4.7235 H 0 0 0 0 0 0 -1.2450 6.6436 -4.2064 H 0 0 0 0 0 0 -3.6300 6.2249 -4.6404 H 0 0 0 0 0 0 -2.8871 6.9026 -6.0650 H 0 0 0 0 0 0 -5.0944 7.9723 -5.5805 H 0 0 0 0 0 0 -3.8005 9.1406 -5.5552 H 0 0 0 0 0 0 -5.1166 7.8392 -3.1173 H 0 0 0 0 0 0 -5.2882 9.5021 -3.6145 H 0 0 0 0 0 0 -3.6642 9.2767 -1.7471 H 0 0 0 0 0 0 -2.9284 9.9606 -3.1736 H 0 0 0 0 0 0 -1.0992 8.1887 -1.9374 N 0 3 2 0 0 0 -0.3935 7.4895 -2.2013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 53 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03848089 > 53_S_21_9_10_54 > 25.8996 > 9.46694e-05 > 1 > 53_S_21_9_10_54 > 53_S_21_9_10_54 > ZINC03848089-1804 $$$$ ZINC03848089 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.2193 1.4301 0.6833 C 0 0 0 0 0 0 -1.4622 2.0435 0.9218 C 0 0 0 0 0 0 -1.6031 3.4380 0.7846 C 0 0 0 0 0 0 -0.4938 4.2363 0.4029 C 0 0 0 0 0 0 0.7479 3.6078 0.1709 C 0 0 0 0 0 0 0.8868 2.2135 0.3091 C 0 0 0 0 0 0 -0.5415 5.6042 0.2369 O 0 0 0 0 0 0 -1.7821 6.2612 0.4682 C 0 0 0 0 0 0 -1.5112 7.7404 0.1447 C 0 0 0 0 0 0 0.2349 9.0086 -1.0908 C 0 0 0 0 0 0 1.3058 8.9597 -2.1531 C 0 0 0 0 0 0 1.3881 9.7617 -3.2591 N 0 0 0 0 0 0 0.7521 10.5168 -3.4964 H 0 0 0 0 0 0 2.5143 9.4227 -4.0073 C 0 0 0 0 0 0 3.0167 9.9362 -5.1986 C 0 0 0 0 0 0 4.2078 9.3536 -5.6841 C 0 0 0 0 0 0 4.8504 8.3064 -4.9912 C 0 0 0 0 0 0 4.3302 7.7946 -3.7822 C 0 0 0 0 0 0 3.1551 8.3754 -3.3155 C 0 0 0 0 0 0 -1.6118 7.7483 -2.3428 C 0 0 0 0 0 0 -0.9318 6.9500 -3.4785 C 0 0 0 0 0 0 -1.8928 6.7433 -4.6603 C 0 0 0 0 0 0 -2.4530 8.0805 -5.1702 C 0 0 0 0 0 0 -3.1387 8.8659 -4.0408 C 0 0 0 0 0 0 -2.1872 9.0910 -2.8546 C 0 0 0 0 0 0 -0.1139 0.3589 0.7939 H 0 0 0 0 0 0 -2.3085 1.4375 1.2159 H 0 0 0 0 0 0 -2.5788 3.8529 0.9873 H 0 0 0 0 0 0 1.6134 4.1882 -0.1083 H 0 0 0 0 0 0 1.8426 1.7387 0.1347 H 0 0 0 0 0 0 -2.5612 5.8563 -0.1798 H 0 0 0 0 0 0 -2.1075 6.1459 1.5041 H 0 0 0 0 0 0 -2.4410 8.3119 0.1128 H 0 0 0 0 0 0 -0.9403 8.1458 0.9819 H 0 0 0 0 0 0 -0.2882 9.9654 -1.1311 H 0 0 0 0 0 0 0.7529 9.0077 -0.1299 H 0 0 0 0 0 0 2.5483 10.7431 -5.7480 H 0 0 0 0 0 0 4.6454 9.7183 -6.6077 H 0 0 0 0 0 0 5.7664 7.8921 -5.3993 H 0 0 0 0 0 0 4.8490 6.9943 -3.2699 H 0 0 0 0 0 0 -2.4759 7.1423 -2.0633 H 0 0 0 0 0 0 -0.0446 7.4528 -3.8574 H 0 0 0 0 0 0 -0.6056 5.9726 -3.1176 H 0 0 0 0 0 0 -2.7184 6.0937 -4.3627 H 0 0 0 0 0 0 -1.3832 6.2232 -5.4738 H 0 0 0 0 0 0 -3.1675 7.8961 -5.9755 H 0 0 0 0 0 0 -1.6538 8.6776 -5.6118 H 0 0 0 0 0 0 -4.0275 8.3248 -3.7100 H 0 0 0 0 0 0 -3.4984 9.8232 -4.4230 H 0 0 0 0 0 0 -2.7313 9.6050 -2.0601 H 0 0 0 0 0 0 -1.4008 9.7666 -3.1851 H 0 0 0 0 0 0 -0.7405 7.8705 -1.1281 N 0 3 2 0 0 0 -0.1893 7.0187 -1.1125 H 0 0 0 0 0 0 2.3891 8.1222 -2.1772 N 0 3 0 0 0 0 2.6484 7.4529 -1.4596 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 54 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 54 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03848089 > 52_S_20_9_10_53 > 129.976 > 9.45162e-05 > 1 > 52_S_20_9_10_53 > 52_S_20_9_10_53 > ZINC03848089-1805 $$$$ ZINC03848132 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1607 7.5238 7.3130 C 0 0 0 0 0 0 -1.7924 6.2330 6.7899 C 0 0 0 0 0 0 -1.1128 5.8533 5.6007 O 0 0 0 0 0 0 -1.5098 4.7045 4.9576 C 0 0 0 0 0 0 -2.5699 3.8710 5.3853 C 0 0 0 0 0 0 -2.8996 2.7168 4.6503 C 0 0 0 0 0 0 -2.1903 2.3650 3.4895 C 0 0 0 0 0 0 -1.1234 3.1982 3.0606 C 0 0 0 0 0 0 -0.7954 4.3599 3.7961 C 0 0 0 0 0 0 -0.4169 2.8401 1.8923 C 0 0 0 0 0 0 -0.7934 1.6801 1.1785 C 0 0 0 0 0 0 -1.8612 0.9098 1.7003 C 0 0 0 0 0 0 -2.5377 1.2564 2.8065 N 0 0 0 0 0 0 -2.3367 -0.3780 1.0498 C 0 0 0 0 0 0 -0.0310 1.2605 -0.0788 C 0 0 0 0 0 0 -0.6917 3.2384 -1.4372 C 0 0 0 0 0 0 -0.0597 1.1160 -2.5392 C 0 0 0 0 0 0 -1.0027 1.2090 -3.7231 C 0 0 0 0 0 0 -2.1140 0.3414 -3.8099 C 0 0 0 0 0 0 -3.0008 0.4374 -4.8995 C 0 0 0 0 0 0 -2.7797 1.3958 -5.9064 C 0 0 0 0 0 0 -1.6683 2.2559 -5.8283 C 0 0 0 0 0 0 -0.7792 2.1626 -4.7406 C 0 0 0 0 0 0 0.6155 3.6068 1.4238 O 0 0 0 0 0 0 -1.6510 7.8556 8.2284 H 0 0 0 0 0 0 -0.1028 7.3799 7.5335 H 0 0 0 0 0 0 -1.2443 8.3256 6.5791 H 0 0 0 0 0 0 -2.8517 6.3996 6.5879 H 0 0 0 0 0 0 -1.7061 5.4508 7.5458 H 0 0 0 0 0 0 -3.1455 4.0957 6.2710 H 0 0 0 0 0 0 -3.7101 2.0844 4.9800 H 0 0 0 0 0 0 0.0025 5.0189 3.4955 H 0 0 0 0 0 0 -1.5768 -1.1547 1.1390 H 0 0 0 0 0 0 -3.2399 -0.7527 1.5358 H 0 0 0 0 0 0 -2.5733 -0.2288 -0.0025 H 0 0 0 0 0 0 0.0305 0.1718 -0.0930 H 0 0 0 0 0 0 1.0057 1.5982 -0.0239 H 0 0 0 0 0 0 0.3129 3.6633 -1.4097 H 0 0 0 0 0 0 -1.1728 3.5690 -2.3579 H 0 0 0 0 0 0 -1.2657 3.6767 -0.6207 H 0 0 0 0 0 0 0.9068 1.5652 -2.7769 H 0 0 0 0 0 0 0.1310 0.0563 -2.3593 H 0 0 0 0 0 0 -2.2977 -0.4117 -3.0566 H 0 0 0 0 0 0 -3.8502 -0.2283 -4.9725 H 0 0 0 0 0 0 -3.4586 1.4652 -6.7456 H 0 0 0 0 0 0 -1.4978 2.9835 -6.6104 H 0 0 0 0 0 0 0.0723 2.8283 -4.7045 H 0 0 0 0 0 0 0.8949 4.2588 2.0544 H 0 0 0 0 0 0 -0.6529 1.7555 -1.3374 N 0 3 1 0 0 0 -1.6164 1.4540 -1.3270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 32 1 0 0 0 10 24 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 49 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 49 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03848132 > 49_S_15_17_16_50 > -7.47515 > 7.37192e-05 > 1 > 49_S_15_17_16_50 > 49_S_15_17_16_50 > ZINC03848132-1806 $$$$ ZINC03848179 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.2773 3.0887 -5.0957 C 0 0 0 0 0 0 3.1076 2.7562 -3.6221 C 0 0 0 0 0 0 2.0274 1.9434 -3.2327 C 0 0 0 0 0 0 1.8292 1.6214 -1.8805 C 0 0 0 0 0 0 2.7152 2.1164 -0.8972 C 0 0 0 0 0 0 3.8140 2.9419 -1.2713 C 0 0 0 0 0 0 4.0078 3.2495 -2.6446 C 0 0 0 0 0 0 5.1820 4.1269 -3.0765 C 0 0 0 0 0 0 4.6537 3.4340 -0.3312 N 0 0 0 0 0 0 4.4802 3.1412 0.9647 C 0 0 0 0 0 0 3.4116 2.3430 1.4342 C 0 0 0 0 0 0 2.5263 1.8134 0.4701 C 0 0 0 0 0 0 1.4845 1.0293 0.8865 O 0 0 0 0 0 0 3.2359 2.0164 2.9170 C 0 0 0 0 0 0 1.0568 3.1908 3.1687 C 0 0 0 0 0 0 2.5326 2.8547 5.1256 C 0 0 0 0 0 0 2.1985 4.1403 5.8574 C 0 0 0 0 0 0 3.1565 5.1751 5.9390 C 0 0 0 0 0 0 2.8425 6.3764 6.6030 C 0 0 0 0 0 0 1.5747 6.5473 7.1901 C 0 0 0 0 0 0 0.6206 5.5149 7.1190 C 0 0 0 0 0 0 0.9310 4.3121 6.4562 C 0 0 0 0 0 0 5.5251 3.7405 1.8901 C 0 0 0 0 0 0 3.3980 4.1627 -5.2402 H 0 0 0 0 0 0 4.1533 2.5828 -5.5025 H 0 0 0 0 0 0 2.4114 2.7754 -5.6797 H 0 0 0 0 0 0 1.3406 1.5630 -3.9784 H 0 0 0 0 0 0 0.9837 1.0012 -1.6308 H 0 0 0 0 0 0 4.8503 5.1569 -3.2066 H 0 0 0 0 0 0 5.9947 4.1264 -2.3503 H 0 0 0 0 0 0 5.6149 3.7831 -4.0151 H 0 0 0 0 0 0 1.0654 0.5815 0.1630 H 0 0 0 0 0 0 2.7644 1.0393 3.0381 H 0 0 0 0 0 0 4.2257 1.9058 3.3612 H 0 0 0 0 0 0 0.5020 2.2572 3.2745 H 0 0 0 0 0 0 0.5182 3.9672 3.7123 H 0 0 0 0 0 0 1.0302 3.4816 2.1184 H 0 0 0 0 0 0 1.8735 2.0445 5.4442 H 0 0 0 0 0 0 3.5416 2.5645 5.4245 H 0 0 0 0 0 0 4.1414 5.0629 5.5080 H 0 0 0 0 0 0 3.5748 7.1696 6.6721 H 0 0 0 0 0 0 1.3364 7.4686 7.7043 H 0 0 0 0 0 0 -0.3484 5.6480 7.5808 H 0 0 0 0 0 0 0.1858 3.5293 6.4198 H 0 0 0 0 0 0 5.0644 4.3184 2.6897 H 0 0 0 0 0 0 6.1445 2.9564 2.3260 H 0 0 0 0 0 0 6.1913 4.4129 1.3455 H 0 0 0 0 0 0 2.4542 3.0456 3.6552 N 0 3 1 0 0 0 2.9011 3.9339 3.4799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 48 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03848179 > 48_S_14_16_15_49 > 8.37115 > 7.20152e-05 > 1 > 48_S_14_16_15_49 > 48_S_14_16_15_49 > ZINC03848179-1807 $$$$ ZINC03848182 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.7088 7.1993 5.1402 C 0 0 0 0 0 0 -1.0765 5.9384 5.7385 C 0 0 0 0 0 0 -1.4427 4.6925 4.9536 C 0 0 0 0 0 0 -2.5034 3.8737 5.3854 C 0 0 0 0 0 0 -2.8440 2.7229 4.6517 C 0 0 0 0 0 0 -2.1418 2.3679 3.4870 C 0 0 0 0 0 0 -1.0705 3.1957 3.0524 C 0 0 0 0 0 0 -0.7281 4.3559 3.7870 C 0 0 0 0 0 0 -0.3760 2.8319 1.8777 C 0 0 0 0 0 0 -0.7657 1.6749 1.1658 C 0 0 0 0 0 0 -1.8343 0.9112 1.6949 C 0 0 0 0 0 0 -2.5009 1.2614 2.8052 N 0 0 0 0 0 0 -2.3229 -0.3731 1.0474 C 0 0 0 0 0 0 -0.0180 1.2519 -0.0986 C 0 0 0 0 0 0 -0.6848 3.2319 -1.4502 C 0 0 0 0 0 0 -0.0792 1.1045 -2.5583 C 0 0 0 0 0 0 -1.0350 1.2053 -3.7314 C 0 0 0 0 0 0 -2.1552 0.3480 -3.8044 C 0 0 0 0 0 0 -3.0535 0.4513 -4.8838 C 0 0 0 0 0 0 -2.8351 1.4066 -5.8942 C 0 0 0 0 0 0 -1.7150 2.2564 -5.8298 C 0 0 0 0 0 0 -0.8143 2.1558 -4.7523 C 0 0 0 0 0 0 0.6583 3.5912 1.4016 O 0 0 0 0 0 0 -1.3787 7.3618 4.1142 H 0 0 0 0 0 0 -2.7970 7.1279 5.1344 H 0 0 0 0 0 0 -1.4386 8.0823 5.7201 H 0 0 0 0 0 0 -1.3945 5.8231 6.7760 H 0 0 0 0 0 0 0.0090 6.0423 5.7660 H 0 0 0 0 0 0 -3.0608 4.1257 6.2774 H 0 0 0 0 0 0 -3.6578 2.0962 4.9840 H 0 0 0 0 0 0 0.0718 5.0083 3.4763 H 0 0 0 0 0 0 -1.5664 -1.1540 1.1284 H 0 0 0 0 0 0 -3.2233 -0.7437 1.5418 H 0 0 0 0 0 0 -2.5691 -0.2214 -0.0023 H 0 0 0 0 0 0 0.0392 0.1630 -0.1128 H 0 0 0 0 0 0 1.0204 1.5859 -0.0556 H 0 0 0 0 0 0 0.3224 3.6511 -1.4360 H 0 0 0 0 0 0 -1.1763 3.5646 -2.3646 H 0 0 0 0 0 0 -1.2455 3.6738 -0.6263 H 0 0 0 0 0 0 0.8881 1.5457 -2.8071 H 0 0 0 0 0 0 0.1047 0.0433 -2.3803 H 0 0 0 0 0 0 -2.3373 -0.4027 -3.0482 H 0 0 0 0 0 0 -3.9100 -0.2065 -4.9463 H 0 0 0 0 0 0 -3.5231 1.4816 -6.7255 H 0 0 0 0 0 0 -1.5468 2.9817 -6.6145 H 0 0 0 0 0 0 0.0436 2.8135 -4.7266 H 0 0 0 0 0 0 0.9469 4.2347 2.0359 H 0 0 0 0 0 0 -0.6530 1.7488 -1.3498 N 0 3 1 0 0 0 -1.6181 1.4530 -1.3259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 31 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 48 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03848182 > 48_S_14_16_15_49 > -1.59298 > 4.60291e-05 > 1 > 48_S_14_16_15_49 > 48_S_14_16_15_49 > ZINC03848182-1808 $$$$ ZINC03848184 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.4504 7.4345 4.6041 C 0 0 0 0 0 0 -1.9927 6.1763 5.3493 C 0 0 0 0 0 0 -2.2911 4.9120 4.5653 C 0 0 0 0 0 0 -3.4502 4.1645 4.8474 C 0 0 0 0 0 0 -3.7264 2.9963 4.1142 C 0 0 0 0 0 0 -2.8625 2.5533 3.0978 C 0 0 0 0 0 0 -1.6925 3.3094 2.8138 C 0 0 0 0 0 0 -1.4139 4.4869 3.5480 C 0 0 0 0 0 0 -0.8354 2.8583 1.7859 C 0 0 0 0 0 0 -1.1662 1.6891 1.0641 C 0 0 0 0 0 0 -2.3419 0.9962 1.4444 C 0 0 0 0 0 0 -3.1624 1.4316 2.4126 N 0 0 0 0 0 0 -2.7834 -0.2988 0.7825 C 0 0 0 0 0 0 -0.2509 1.1711 -0.0448 C 0 0 0 0 0 0 -0.5371 2.9896 -1.7242 C 0 0 0 0 0 0 -1.4556 3.4798 -2.8577 C 0 0 0 0 0 0 -0.1722 0.6430 -2.4552 C 0 0 0 0 0 0 -0.9400 -0.6647 -2.4655 C 0 0 0 0 0 0 -0.3878 -1.8260 -1.8814 C 0 0 0 0 0 0 -1.1254 -3.0250 -1.8621 C 0 0 0 0 0 0 -2.4120 -3.0707 -2.4309 C 0 0 0 0 0 0 -2.9599 -1.9195 -3.0273 C 0 0 0 0 0 0 -2.2255 -0.7185 -3.0480 C 0 0 0 0 0 0 0.3066 3.5415 1.4661 O 0 0 0 0 0 0 -1.9484 7.5317 3.6415 H 0 0 0 0 0 0 -3.5252 7.4128 4.4205 H 0 0 0 0 0 0 -2.2322 8.3312 5.1848 H 0 0 0 0 0 0 -2.4821 6.1261 6.3234 H 0 0 0 0 0 0 -0.9224 6.2315 5.5525 H 0 0 0 0 0 0 -4.1320 4.4844 5.6237 H 0 0 0 0 0 0 -4.6153 2.4235 4.3320 H 0 0 0 0 0 0 -0.5407 5.0865 3.3479 H 0 0 0 0 0 0 -2.0286 -1.0766 0.8989 H 0 0 0 0 0 0 -3.7028 -0.6770 1.2337 H 0 0 0 0 0 0 -2.9820 -0.1527 -0.2776 H 0 0 0 0 0 0 -0.1906 0.0891 0.0634 H 0 0 0 0 0 0 0.7744 1.5161 0.0991 H 0 0 0 0 0 0 -0.7812 3.5935 -0.8520 H 0 0 0 0 0 0 0.5099 3.1973 -1.9529 H 0 0 0 0 0 0 -1.3519 4.5587 -2.9857 H 0 0 0 0 0 0 -1.2243 3.0301 -3.8231 H 0 0 0 0 0 0 -2.5064 3.2868 -2.6368 H 0 0 0 0 0 0 -0.2589 1.0764 -3.4513 H 0 0 0 0 0 0 0.8941 0.4694 -2.2965 H 0 0 0 0 0 0 0.6021 -1.8164 -1.4460 H 0 0 0 0 0 0 -0.7040 -3.9169 -1.4180 H 0 0 0 0 0 0 -2.9746 -3.9946 -2.4214 H 0 0 0 0 0 0 -3.9433 -1.9657 -3.4759 H 0 0 0 0 0 0 -2.6625 0.1504 -3.5209 H 0 0 0 0 0 0 0.5235 4.1953 2.1180 H 0 0 0 0 0 0 -0.7206 1.5455 -1.4091 N 0 3 1 0 0 0 -1.7163 1.3799 -1.4098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 32 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03848184 > 51_S_14_17_15_52 > 3.17241 > 6.64886e-05 > 1 > 51_S_14_17_15_52 > 51_S_14_17_15_52 > ZINC03848184-1809 $$$$ ZINC03848296 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 7.7622 5.0735 4.6745 C 0 0 0 0 0 0 7.4207 3.8337 3.8725 C 0 0 0 0 0 0 8.3888 3.2500 3.0341 C 0 0 0 0 0 0 8.0679 2.1022 2.2874 C 0 0 0 0 0 0 6.7920 1.5169 2.3628 C 0 0 0 0 0 0 5.8156 2.1083 3.2121 C 0 0 0 0 0 0 6.1341 3.2667 3.9598 C 0 0 0 0 0 0 4.5351 1.5158 3.2773 C 0 0 0 0 0 0 4.2690 0.3624 2.5103 C 0 0 0 0 0 0 5.3088 -0.1465 1.6995 C 0 0 0 0 0 0 6.5183 0.4268 1.6202 N 0 0 0 0 0 0 5.1048 -1.2986 0.8088 C 0 0 0 0 0 0 5.0965 -2.6160 1.3154 C 0 0 0 0 0 0 4.8394 -3.7095 0.4653 C 0 0 0 0 0 0 4.5929 -3.4930 -0.9035 C 0 0 0 0 0 0 4.6169 -2.1851 -1.4229 C 0 0 0 0 0 0 4.8759 -1.0950 -0.5693 C 0 0 0 0 0 0 2.9030 -0.3268 2.5566 C 0 0 0 0 0 0 1.8135 1.3108 1.0646 C 0 0 0 0 0 0 1.1170 1.5357 -0.2858 C 0 0 0 0 0 0 -0.1675 0.7102 -0.3759 C 0 0 0 0 0 0 0.1502 -0.7658 -0.1192 C 0 0 0 0 0 0 0.8728 -0.9804 1.2297 C 0 0 1 0 0 0 0.1976 -0.6703 2.0303 H 0 0 0 0 0 0 1.1553 -2.4881 1.4017 C 0 0 0 0 0 0 3.5376 2.0523 4.0448 O 0 0 0 0 0 0 7.4515 5.9700 4.1372 H 0 0 0 0 0 0 7.2634 5.0630 5.6442 H 0 0 0 0 0 0 8.8359 5.1410 4.8550 H 0 0 0 0 0 0 9.3790 3.6790 2.9581 H 0 0 0 0 0 0 8.8117 1.6567 1.6437 H 0 0 0 0 0 0 5.4116 3.7391 4.6057 H 0 0 0 0 0 0 5.3001 -2.7898 2.3629 H 0 0 0 0 0 0 4.8476 -4.7170 0.8587 H 0 0 0 0 0 0 4.4128 -4.3337 -1.5601 H 0 0 0 0 0 0 4.4601 -2.0235 -2.4808 H 0 0 0 0 0 0 4.9219 -0.0944 -0.9768 H 0 0 0 0 0 0 2.3180 0.0072 3.4146 H 0 0 0 0 0 0 3.1004 -1.3796 2.7452 H 0 0 0 0 0 0 1.1944 1.6995 1.8756 H 0 0 0 0 0 0 2.7312 1.8998 1.0712 H 0 0 0 0 0 0 1.7884 1.2727 -1.1054 H 0 0 0 0 0 0 0.8850 2.5949 -0.4129 H 0 0 0 0 0 0 -0.6273 0.8326 -1.3584 H 0 0 0 0 0 0 -0.8978 1.0696 0.3516 H 0 0 0 0 0 0 -0.7800 -1.3372 -0.1410 H 0 0 0 0 0 0 0.7582 -1.1547 -0.9385 H 0 0 0 0 0 0 1.9277 -2.8397 0.7159 H 0 0 0 0 0 0 1.4523 -2.7511 2.4168 H 0 0 0 0 0 0 0.2579 -3.0749 1.1984 H 0 0 0 0 0 0 3.8500 2.7351 4.6238 H 0 0 0 0 0 0 2.1079 -0.1329 1.3089 N 0 3 2 0 0 0 2.6979 -0.4413 0.5483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 32 1 0 0 0 8 26 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 52 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03848296 > 23_R_52_22_25_24 > 52_S_23_18_19_53 > 22.3938 > 9.84026e-05 > 1 > 23_R_52_22_25_24 > 52_S_23_18_19_53 > 23_R_52_22_25_24 > 52_S_23_18_19_53 > ZINC03848296-1810 $$$$ ZINC03848299 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.2378 -0.4356 7.3515 C 0 0 0 0 0 0 -6.0144 0.5072 6.1860 C 0 0 0 0 0 0 -6.0024 1.8983 6.3995 C 0 0 0 0 0 0 -5.7956 2.7710 5.3162 C 0 0 0 0 0 0 -5.6056 2.2817 4.0121 C 0 0 0 0 0 0 -5.6242 0.8752 3.7982 C 0 0 0 0 0 0 -5.8260 -0.0052 4.8874 C 0 0 0 0 0 0 -5.4298 0.3932 2.4848 C 0 0 0 0 0 0 -5.2312 1.3138 1.4347 C 0 0 0 0 0 0 -5.2311 2.6906 1.7540 C 0 0 0 0 0 0 -5.3951 3.1492 3.0032 N 0 0 0 0 0 0 -4.9581 3.7216 0.7416 C 0 0 0 0 0 0 -3.6755 4.3049 0.6549 C 0 0 0 0 0 0 -3.3819 5.2477 -0.3496 C 0 0 0 0 0 0 -4.3758 5.6215 -1.2735 C 0 0 0 0 0 0 -5.6639 5.0610 -1.1841 C 0 0 0 0 0 0 -5.9523 4.1174 -0.1787 C 0 0 0 0 0 0 -5.0306 0.8442 -0.0083 C 0 0 0 0 0 0 -2.6657 0.2180 0.3230 C 0 0 0 0 0 0 -1.2080 0.4959 -0.0734 C 0 0 0 0 0 0 -0.9927 0.2296 -1.5641 C 0 0 0 0 0 0 -1.9900 1.0538 -2.3835 C 0 0 0 0 0 0 -3.4524 0.7867 -1.9616 C 0 0 2 0 0 0 -3.6801 -0.2613 -2.1689 H 0 0 0 0 0 0 -4.3823 1.6579 -2.8326 C 0 0 0 0 0 0 -5.3999 -0.9472 2.2125 O 0 0 0 0 0 0 -7.2929 -0.7009 7.4264 H 0 0 0 0 0 0 -5.6602 -1.3526 7.2312 H 0 0 0 0 0 0 -5.9364 0.0255 8.2930 H 0 0 0 0 0 0 -6.1506 2.3020 7.3921 H 0 0 0 0 0 0 -5.7842 3.8379 5.4826 H 0 0 0 0 0 0 -5.8414 -1.0750 4.7542 H 0 0 0 0 0 0 -2.9181 4.0415 1.3803 H 0 0 0 0 0 0 -2.4025 5.7039 -0.3992 H 0 0 0 0 0 0 -4.1586 6.3591 -2.0344 H 0 0 0 0 0 0 -6.4348 5.3687 -1.8776 H 0 0 0 0 0 0 -6.9477 3.7016 -0.1058 H 0 0 0 0 0 0 -5.7346 1.4115 -0.6128 H 0 0 0 0 0 0 -5.3295 -0.1975 -0.1326 H 0 0 0 0 0 0 -2.7737 0.4434 1.3845 H 0 0 0 0 0 0 -2.8888 -0.8450 0.2116 H 0 0 0 0 0 0 -0.5362 -0.1322 0.5148 H 0 0 0 0 0 0 -0.9424 1.5278 0.1640 H 0 0 0 0 0 0 -1.1178 -0.8335 -1.7785 H 0 0 0 0 0 0 0.0304 0.4817 -1.8492 H 0 0 0 0 0 0 -1.7559 2.1153 -2.2802 H 0 0 0 0 0 0 -1.8569 0.8206 -3.4419 H 0 0 0 0 0 0 -4.1245 1.5616 -3.8887 H 0 0 0 0 0 0 -5.4295 1.3647 -2.7599 H 0 0 0 0 0 0 -4.3038 2.7167 -2.5811 H 0 0 0 0 0 0 -5.6799 -1.4752 2.9486 H 0 0 0 0 0 0 -3.6291 1.0185 -0.4902 N 0 3 1 0 0 0 -3.3984 1.9910 -0.3390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 32 1 0 0 0 8 26 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 52 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03848299 > 23_S_52_22_25_24 > 52_R_23_18_19_53 > 22.3916 > 6.03421e-05 > 1 > 23_S_52_22_25_24 > 52_R_23_18_19_53 > 23_S_52_22_25_24 > 52_R_23_18_19_53 > ZINC03848299-1811 $$$$ ZINC03848301 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.3433 -2.6774 0.7373 C 0 0 0 0 0 0 -1.1037 -1.9187 0.3073 C 0 0 0 0 0 0 -0.1132 -2.5662 -0.4548 C 0 0 0 0 0 0 1.0391 -1.8625 -0.8482 C 0 0 0 0 0 0 1.2249 -0.5139 -0.4980 C 0 0 0 0 0 0 0.2207 0.1382 0.2700 C 0 0 0 0 0 0 -0.9369 -0.5687 0.6734 C 0 0 0 0 0 0 0.4210 1.4903 0.6205 C 0 0 0 0 0 0 1.5954 2.1495 0.2033 C 0 0 0 0 0 0 2.5314 1.4151 -0.5642 C 0 0 0 0 0 0 2.3467 0.1235 -0.8818 N 0 0 0 0 0 0 3.7949 1.9876 -1.0531 C 0 0 0 0 0 0 3.8024 2.9145 -2.1184 C 0 0 0 0 0 0 5.0107 3.4840 -2.5661 C 0 0 0 0 0 0 6.2262 3.1250 -1.9537 C 0 0 0 0 0 0 6.2323 2.1907 -0.9010 C 0 0 0 0 0 0 5.0214 1.6242 -0.4567 C 0 0 0 0 0 0 1.8247 3.6142 0.5724 C 0 0 0 0 0 0 2.9006 3.1809 2.7687 C 0 0 0 0 0 0 2.7151 3.3017 4.2902 C 0 0 0 0 0 0 2.5362 4.7663 4.7120 C 0 0 0 0 0 0 1.3813 5.4159 3.9302 C 0 0 2 0 0 0 0.4568 4.9021 4.2019 H 0 0 0 0 0 0 1.6007 5.2509 2.4116 C 0 0 0 0 0 0 1.2092 6.8916 4.3178 C 0 0 0 0 0 0 -0.4824 2.1750 1.3923 O 0 0 0 0 0 0 -2.2072 -3.0903 1.7373 H 0 0 0 0 0 0 -3.2180 -2.0264 0.7494 H 0 0 0 0 0 0 -2.5541 -3.5026 0.0556 H 0 0 0 0 0 0 -0.2301 -3.6034 -0.7392 H 0 0 0 0 0 0 1.7991 -2.3609 -1.4317 H 0 0 0 0 0 0 -1.7090 -0.1028 1.2641 H 0 0 0 0 0 0 2.8751 3.1803 -2.6054 H 0 0 0 0 0 0 5.0094 4.1850 -3.3894 H 0 0 0 0 0 0 7.1561 3.5512 -2.3047 H 0 0 0 0 0 0 7.1684 1.8976 -0.4463 H 0 0 0 0 0 0 5.0326 0.8912 0.3374 H 0 0 0 0 0 0 2.7658 4.0063 0.1871 H 0 0 0 0 0 0 1.0337 4.1897 0.0883 H 0 0 0 0 0 0 2.9741 2.1249 2.5040 H 0 0 0 0 0 0 3.8428 3.6429 2.4672 H 0 0 0 0 0 0 3.5759 2.8713 4.8055 H 0 0 0 0 0 0 1.8501 2.7172 4.6088 H 0 0 0 0 0 0 3.4639 5.3159 4.5406 H 0 0 0 0 0 0 2.3448 4.8205 5.7855 H 0 0 0 0 0 0 2.4761 5.8196 2.0912 H 0 0 0 0 0 0 0.7435 5.6659 1.8779 H 0 0 0 0 0 0 0.3654 7.3462 3.7969 H 0 0 0 0 0 0 1.0215 6.9984 5.3874 H 0 0 0 0 0 0 2.0984 7.4785 4.0826 H 0 0 0 0 0 0 -1.3092 1.7090 1.4480 H 0 0 0 0 0 0 1.7723 3.8220 2.0401 N 0 3 1 0 0 0 0.9195 3.3457 2.3183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 32 1 0 0 0 8 26 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 52 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03848301 > 22_R_24_21_25_23 > 52_S_18_24_19_53 > 15.3131 > 0.000115124 > 1 > 22_R_24_21_25_23 > 52_S_18_24_19_53 > 22_R_24_21_25_23 > 52_S_18_24_19_53 > ZINC03848301-1812 $$$$ ZINC03848303 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.2502 3.4878 -1.2818 C 0 0 0 0 0 0 -5.8112 3.0161 -1.2210 C 0 0 0 0 0 0 -5.3551 2.0334 -2.1195 C 0 0 0 0 0 0 -4.0205 1.5943 -2.0574 C 0 0 0 0 0 0 -3.1233 2.1213 -1.1122 C 0 0 0 0 0 0 -3.5859 3.1128 -0.2061 C 0 0 0 0 0 0 -4.9296 3.5541 -0.2630 C 0 0 0 0 0 0 -2.6772 3.6274 0.7437 C 0 0 0 0 0 0 -1.3516 3.1395 0.7816 C 0 0 0 0 0 0 -0.9817 2.1755 -0.1927 C 0 0 0 0 0 0 -1.8551 1.6747 -1.0812 N 0 0 0 0 0 0 0.3727 1.6079 -0.3187 C 0 0 0 0 0 0 1.4669 2.4108 -0.7107 C 0 0 0 0 0 0 2.7628 1.8666 -0.8067 C 0 0 0 0 0 0 2.9757 0.5045 -0.5248 C 0 0 0 0 0 0 1.8900 -0.3140 -0.1624 C 0 0 0 0 0 0 0.5966 0.2358 -0.0680 C 0 0 0 0 0 0 -0.3540 3.6852 1.8143 C 0 0 0 0 0 0 0.1718 1.5698 3.0380 C 0 0 0 0 0 0 0.3843 0.9759 4.4400 C 0 0 0 0 0 0 -0.9028 1.0549 5.2724 C 0 0 0 0 0 0 -1.4274 2.5006 5.3232 C 0 0 1 0 0 0 -0.6901 3.1110 5.8486 H 0 0 0 0 0 0 -1.5981 3.0616 3.8955 C 0 0 0 0 0 0 -2.7362 2.5881 6.1211 C 0 0 0 0 0 0 -3.0652 4.5880 1.6384 O 0 0 0 0 0 0 -7.8620 2.9304 -0.5719 H 0 0 0 0 0 0 -7.3257 4.5490 -1.0427 H 0 0 0 0 0 0 -7.6691 3.3422 -2.2785 H 0 0 0 0 0 0 -6.0240 1.6122 -2.8580 H 0 0 0 0 0 0 -3.6710 0.8419 -2.7487 H 0 0 0 0 0 0 -5.3111 4.2973 0.4185 H 0 0 0 0 0 0 1.3089 3.4513 -0.9565 H 0 0 0 0 0 0 3.5922 2.4877 -1.1161 H 0 0 0 0 0 0 3.9671 0.0811 -0.6135 H 0 0 0 0 0 0 2.0474 -1.3676 0.0231 H 0 0 0 0 0 0 -0.2385 -0.4026 0.1849 H 0 0 0 0 0 0 0.6549 3.6978 1.4070 H 0 0 0 0 0 0 -0.5739 4.7378 1.9998 H 0 0 0 0 0 0 -0.5378 0.9537 2.4831 H 0 0 0 0 0 0 1.1161 1.5453 2.4911 H 0 0 0 0 0 0 0.7065 -0.0638 4.3574 H 0 0 0 0 0 0 1.1911 1.5010 4.9543 H 0 0 0 0 0 0 -1.6598 0.3954 4.8432 H 0 0 0 0 0 0 -0.7139 0.6841 6.2818 H 0 0 0 0 0 0 -1.9094 4.1057 3.9560 H 0 0 0 0 0 0 -2.3924 2.5222 3.3762 H 0 0 0 0 0 0 -2.6025 2.2209 7.1399 H 0 0 0 0 0 0 -3.0916 3.6169 6.1939 H 0 0 0 0 0 0 -3.5297 1.9964 5.6621 H 0 0 0 0 0 0 -3.8993 4.9751 1.4051 H 0 0 0 0 0 0 -0.3322 2.9655 3.1204 N 0 3 2 0 0 0 0.3497 3.4630 3.6757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 32 1 0 0 0 8 26 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 52 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03848303 > 22_S_24_21_25_23 > 52_R_18_24_19_53 > 17.8021 > 0.000165842 > 1 > 22_S_24_21_25_23 > 52_R_18_24_19_53 > 22_S_24_21_25_23 > 52_R_18_24_19_53 > ZINC03848303-1813 $$$$ ZINC03848305 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.7812 7.6440 -6.4239 C 0 0 0 0 0 0 -3.3617 7.2717 -6.0453 C 0 0 0 0 0 0 -2.3631 7.2105 -7.0353 C 0 0 0 0 0 0 -1.0476 6.8603 -6.6819 C 0 0 0 0 0 0 -0.7032 6.5711 -5.3500 C 0 0 0 0 0 0 -1.7144 6.6350 -4.3510 C 0 0 0 0 0 0 -3.0399 6.9812 -4.7050 C 0 0 0 0 0 0 -1.3595 6.3381 -3.0164 C 0 0 0 0 0 0 -0.0234 5.9993 -2.7170 C 0 0 0 0 0 0 0.9040 5.9642 -3.7832 C 0 0 0 0 0 0 0.5643 6.2241 -5.0539 N 0 0 0 0 0 0 2.2973 5.5371 -3.5843 C 0 0 0 0 0 0 3.2428 6.3944 -2.9815 C 0 0 0 0 0 0 4.5561 5.9506 -2.7313 C 0 0 0 0 0 0 4.9370 4.6438 -3.0900 C 0 0 0 0 0 0 4.0082 3.7872 -3.7101 C 0 0 0 0 0 0 2.6962 4.2356 -3.9583 C 0 0 0 0 0 0 0.4141 5.6829 -1.2860 C 0 0 0 0 0 0 1.4761 3.9872 0.1627 C 0 0 0 0 0 0 1.9141 2.5151 0.2536 C 0 0 0 0 0 0 0.7109 1.5629 0.1406 C 0 0 0 0 0 0 -0.0763 1.8787 -1.1431 C 0 0 0 0 0 0 -0.4729 3.3641 -1.2125 C 0 0 0 0 0 0 1.1476 0.0918 0.1886 C 0 0 0 0 0 0 -2.2883 6.3446 -2.0120 O 0 0 0 0 0 0 -5.3769 6.7460 -6.5906 H 0 0 0 0 0 0 -5.2559 8.2309 -5.6369 H 0 0 0 0 0 0 -4.8006 8.2388 -7.3382 H 0 0 0 0 0 0 -2.6003 7.4293 -8.0678 H 0 0 0 0 0 0 -0.2833 6.8125 -7.4432 H 0 0 0 0 0 0 -3.8269 7.0308 -3.9697 H 0 0 0 0 0 0 2.9612 7.4047 -2.7184 H 0 0 0 0 0 0 5.2787 6.6177 -2.2810 H 0 0 0 0 0 0 5.9506 4.3085 -2.9151 H 0 0 0 0 0 0 4.3116 2.7948 -4.0153 H 0 0 0 0 0 0 1.9929 3.5838 -4.4584 H 0 0 0 0 0 0 -0.3354 5.9976 -0.5584 H 0 0 0 0 0 0 1.2930 6.2879 -1.0614 H 0 0 0 0 0 0 0.8600 4.2506 1.0249 H 0 0 0 0 0 0 2.3615 4.6248 0.2007 H 0 0 0 0 0 0 2.4330 2.3461 1.1993 H 0 0 0 0 0 0 2.6407 2.2951 -0.5312 H 0 0 0 0 0 0 0.0546 1.7364 0.9962 H 0 0 0 0 0 0 0.5170 1.6126 -2.0200 H 0 0 0 0 0 0 -0.9742 1.2594 -1.1892 H 0 0 0 0 0 0 -1.1864 3.6021 -0.4212 H 0 0 0 0 0 0 -0.9870 3.5474 -2.1572 H 0 0 0 0 0 0 1.6777 -0.1343 1.1151 H 0 0 0 0 0 0 0.2881 -0.5785 0.1389 H 0 0 0 0 0 0 1.8106 -0.1625 -0.6396 H 0 0 0 0 0 0 -3.1189 6.7113 -2.2853 H 0 0 0 0 0 0 0.7225 4.2425 -1.0925 N 0 3 0 0 0 0 1.3517 3.9870 -1.8417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 31 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 52 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03848305 > 18.2674 > 7.0512e-05 > 1 > ZINC03848305-1814 $$$$ ZINC03848313 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -9.2579 0.1476 -0.1314 C 0 0 0 0 0 0 -8.0280 1.0311 -0.0114 C 0 0 0 0 0 0 -8.1073 2.4389 0.1236 C 0 0 0 0 0 0 -6.8922 3.1569 0.1875 C 0 0 0 0 0 0 -5.6667 2.4574 0.1438 C 0 0 0 0 0 0 -4.4268 3.1333 0.2218 C 0 0 0 0 0 0 -3.2190 2.4072 0.1862 C 0 0 0 0 0 0 -3.2492 1.0073 0.0588 C 0 0 0 0 0 0 -4.4834 0.3345 -0.0158 C 0 0 0 0 0 0 -5.6984 1.0411 0.0253 C 0 0 0 0 0 0 -6.8625 0.3661 -0.0410 N 0 0 0 0 0 0 -2.0100 3.0474 0.2550 O 0 0 0 0 0 0 -1.7836 3.8717 1.3273 C 0 0 0 0 0 0 -1.8540 3.3829 2.6499 C 0 0 0 0 0 0 -1.6162 4.2468 3.7370 C 0 0 0 0 0 0 -1.3027 5.6005 3.5055 C 0 0 0 0 0 0 -1.2229 6.0886 2.1866 C 0 0 0 0 0 0 -1.4607 5.2242 1.0999 C 0 0 0 0 0 0 -6.9260 4.5196 0.3070 O 0 0 0 0 0 0 -9.4468 3.1737 0.1535 C 0 0 0 0 0 0 -9.2280 4.2628 2.4021 C 0 0 0 0 0 0 -10.1976 4.5978 3.5316 C 0 0 0 0 0 0 -11.5575 4.6262 2.8340 C 0 0 0 0 0 0 -11.4044 3.7082 1.6102 C 0 0 0 0 0 0 -9.9594 0.3286 0.6816 H 0 0 0 0 0 0 -9.7615 0.3219 -1.0826 H 0 0 0 0 0 0 -8.9872 -0.9097 -0.0982 H 0 0 0 0 0 0 -4.3656 4.2050 0.3167 H 0 0 0 0 0 0 -2.3219 0.4526 0.0209 H 0 0 0 0 0 0 -4.5034 -0.7407 -0.1112 H 0 0 0 0 0 0 -2.0835 2.3428 2.8298 H 0 0 0 0 0 0 -1.6638 3.8688 4.7481 H 0 0 0 0 0 0 -1.1106 6.2615 4.3390 H 0 0 0 0 0 0 -0.9684 7.1236 2.0081 H 0 0 0 0 0 0 -1.3875 5.5959 0.0882 H 0 0 0 0 0 0 -6.0760 4.9166 0.1651 H 0 0 0 0 0 0 -9.3570 4.1509 -0.3250 H 0 0 0 0 0 0 -10.1682 2.6266 -0.4542 H 0 0 0 0 0 0 -8.2924 3.8345 2.7659 H 0 0 0 0 0 0 -8.9883 5.1736 1.8498 H 0 0 0 0 0 0 -9.9573 5.5389 4.0298 H 0 0 0 0 0 0 -10.1801 3.8113 4.2885 H 0 0 0 0 0 0 -11.7857 5.6429 2.5077 H 0 0 0 0 0 0 -12.3663 4.3119 3.4962 H 0 0 0 0 0 0 -11.7231 4.2385 0.7102 H 0 0 0 0 0 0 -12.0236 2.8139 1.6990 H 0 0 0 0 0 0 -9.9731 3.3251 1.5344 N 0 3 0 0 0 0 -9.8997 2.4231 1.9828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03848313 > 26.0057 > 7.33368e-05 > 1 > ZINC03848313-1815 $$$$ ZINC03848317 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.2299 4.1903 -0.2102 C 0 0 0 0 0 0 -5.9835 3.3258 -0.1297 C 0 0 0 0 0 0 -6.0373 1.9114 -0.0803 C 0 0 0 0 0 0 -4.8122 1.2158 0.0306 C 0 0 0 0 0 0 -3.6000 1.9400 0.0593 C 0 0 0 0 0 0 -2.3492 1.2843 0.1502 C 0 0 0 0 0 0 -1.1438 2.0215 0.1777 C 0 0 0 0 0 0 -1.2066 3.4318 0.1097 C 0 0 0 0 0 0 -2.4531 4.0829 0.0139 C 0 0 0 0 0 0 -3.6573 3.3575 -0.0124 C 0 0 0 0 0 0 -4.8307 4.0131 -0.1113 N 0 0 0 0 0 0 0.1534 1.2843 0.2745 C 0 0 0 0 0 0 0.2167 0.0569 0.3118 O 0 0 0 0 0 0 1.4410 2.0977 0.3287 C 0 0 0 0 0 0 -4.8242 -0.1517 0.0878 O 0 0 0 0 0 0 -7.3633 1.1498 -0.0911 C 0 0 0 0 0 0 -6.9530 -0.0267 -2.2459 C 0 0 0 0 0 0 -9.2624 0.3599 -1.4493 C 0 0 0 0 0 0 -9.9179 0.5588 -2.8022 C 0 0 0 0 0 0 -10.3717 1.8407 -3.1848 C 0 0 0 0 0 0 -10.9652 2.0312 -4.4474 C 0 0 0 0 0 0 -11.1109 0.9442 -5.3296 C 0 0 0 0 0 0 -10.6685 -0.3365 -4.9484 C 0 0 0 0 0 0 -10.0750 -0.5311 -3.6865 C 0 0 0 0 0 0 -7.8677 3.8931 -1.0413 H 0 0 0 0 0 0 -7.7992 4.1278 0.7175 H 0 0 0 0 0 0 -6.9702 5.2404 -0.3595 H 0 0 0 0 0 0 -2.2837 0.2079 0.1975 H 0 0 0 0 0 0 -0.3085 4.0333 0.1279 H 0 0 0 0 0 0 -2.4946 5.1610 -0.0387 H 0 0 0 0 0 0 2.3002 1.4321 0.4135 H 0 0 0 0 0 0 1.5566 2.6906 -0.5781 H 0 0 0 0 0 0 1.4372 2.7616 1.1926 H 0 0 0 0 0 0 -3.9775 -0.5127 0.3206 H 0 0 0 0 0 0 -7.2717 0.2216 0.4761 H 0 0 0 0 0 0 -8.0998 1.7394 0.4558 H 0 0 0 0 0 0 -6.8174 -0.9928 -1.7572 H 0 0 0 0 0 0 -7.3341 -0.2078 -3.2511 H 0 0 0 0 0 0 -5.9705 0.4287 -2.3714 H 0 0 0 0 0 0 -9.2994 -0.6899 -1.1509 H 0 0 0 0 0 0 -9.8581 0.9078 -0.7169 H 0 0 0 0 0 0 -10.2835 2.6883 -2.5199 H 0 0 0 0 0 0 -11.3187 3.0100 -4.7425 H 0 0 0 0 0 0 -11.5716 1.0906 -6.2972 H 0 0 0 0 0 0 -10.7925 -1.1702 -5.6264 H 0 0 0 0 0 0 -9.7490 -1.5247 -3.4112 H 0 0 0 0 0 0 -7.8612 0.8515 -1.4620 N 0 3 1 0 0 0 -7.8943 1.7293 -1.9598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 47 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03848317 > 47_S_16_18_17_48 > 12.6897 > 4.83469e-05 > 1 > 47_S_16_18_17_48 > 47_S_16_18_17_48 > ZINC03848317-1816 $$$$ ZINC03848322 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.2472 -6.2657 -3.6021 C 0 0 0 0 0 0 0.0186 -5.2134 -2.6837 O 0 0 0 0 0 0 0.6591 -5.5183 -1.4999 C 0 0 0 0 0 0 1.0578 -6.8339 -1.1512 C 0 0 0 0 0 0 1.7074 -7.0893 0.0702 C 0 0 0 0 0 0 1.9685 -6.0360 0.9619 C 0 0 0 0 0 0 1.5791 -4.7268 0.6298 C 0 0 0 0 0 0 0.9259 -4.4578 -0.5954 C 0 0 0 0 0 0 0.5153 -3.0256 -0.9281 C 0 0 0 0 0 0 -0.5132 -2.4725 0.0759 C 0 0 0 0 0 0 -0.8978 -1.0226 -0.2639 C 0 0 0 0 0 0 1.2912 -0.6419 -1.3314 C 0 0 0 0 0 0 1.7292 -2.0821 -1.0172 C 0 0 0 0 0 0 -0.0024 1.2888 -0.4261 C 0 0 0 0 0 0 1.1972 2.1245 -0.0627 C 0 0 0 0 0 0 1.7160 3.2551 -0.7629 C 0 0 0 0 0 0 2.8069 3.7417 -0.1986 N 0 0 0 0 0 0 3.7810 3.1299 1.5217 H 0 0 0 0 0 0 3.0117 2.9642 0.8805 N 0 0 0 0 0 0 2.0595 1.9810 0.9923 C 0 0 0 0 0 0 2.0920 0.9868 2.0529 C 0 0 0 0 0 0 0.9734 0.8067 2.8943 C 0 0 0 0 0 0 0.9704 -0.2117 3.8672 C 0 0 0 0 0 0 2.0872 -1.0578 4.0029 C 0 0 0 0 0 0 3.2094 -0.8789 3.1722 C 0 0 0 0 0 0 3.2118 0.1417 2.2018 C 0 0 0 0 0 0 0.6736 -6.7416 -3.9424 H 0 0 0 0 0 0 -0.9053 -7.0193 -3.1672 H 0 0 0 0 0 0 -0.7496 -5.8596 -4.4799 H 0 0 0 0 0 0 0.8780 -7.6743 -1.8043 H 0 0 0 0 0 0 2.0053 -8.0973 0.3219 H 0 0 0 0 0 0 2.4677 -6.2360 1.8998 H 0 0 0 0 0 0 1.7900 -3.9334 1.3306 H 0 0 0 0 0 0 0.0368 -3.0148 -1.9076 H 0 0 0 0 0 0 -0.1189 -2.5185 1.0923 H 0 0 0 0 0 0 -1.4046 -3.1031 0.0695 H 0 0 0 0 0 0 -1.5897 -0.6527 0.4949 H 0 0 0 0 0 0 -1.4267 -0.9848 -1.2184 H 0 0 0 0 0 0 0.8513 -0.5898 -2.3292 H 0 0 0 0 0 0 2.1751 -0.0019 -1.3483 H 0 0 0 0 0 0 2.2965 -2.0962 -0.0854 H 0 0 0 0 0 0 2.4121 -2.4377 -1.7914 H 0 0 0 0 0 0 -0.3558 1.5130 -1.4343 H 0 0 0 0 0 0 -0.8299 1.5335 0.2419 H 0 0 0 0 0 0 1.3468 3.7263 -1.6636 H 0 0 0 0 0 0 0.1179 1.4627 2.8101 H 0 0 0 0 0 0 0.1196 -0.3363 4.5237 H 0 0 0 0 0 0 2.0916 -1.8325 4.7584 H 0 0 0 0 0 0 4.0729 -1.5203 3.2880 H 0 0 0 0 0 0 4.0780 0.2668 1.5661 H 0 0 0 0 0 0 0.3111 -0.1600 -0.3195 N 0 3 0 0 0 0 0.7628 -0.2625 0.5802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 51 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 16 45 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03848322 > 41.6602 > 7.0423e-05 > 1 > ZINC03848322-1817 $$$$ ZINC03848341 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.6931 2.0654 8.3383 C 0 0 0 0 0 0 -4.1907 1.1683 7.2093 C 0 0 0 0 0 0 -3.4739 1.1181 6.0027 C 0 0 0 0 0 0 -3.8369 0.3203 4.8936 C 0 0 0 0 0 0 -4.9830 -0.4538 5.0320 N 0 0 0 0 0 0 -5.5832 -1.3262 4.1513 C 0 0 0 0 0 0 -5.3134 -1.7920 2.8423 C 0 0 0 0 0 0 -6.1884 -2.7163 2.2399 C 0 0 0 0 0 0 -7.3229 -3.1751 2.9358 C 0 0 0 0 0 0 -7.5839 -2.7138 4.2400 C 0 0 0 0 0 0 -6.7193 -1.7891 4.8625 C 0 0 0 0 0 0 -6.8008 -1.2294 6.1237 N 0 0 0 0 0 0 -5.7450 -0.4186 6.2439 C 0 0 0 0 0 0 -5.3576 0.3898 7.3482 C 0 0 0 0 0 0 -6.1487 0.4091 8.5796 C 0 0 0 0 0 0 -6.7629 0.4367 9.5609 N 0 0 0 0 0 0 -3.1872 0.2789 3.7233 N 0 0 0 0 0 0 -2.1837 1.1861 3.1966 C 0 0 0 0 0 0 -1.7544 0.7773 1.7705 C 0 0 0 0 0 0 -0.0350 1.0161 0.0043 C 0 0 0 0 0 0 -0.7464 1.3065 -1.3320 C 0 0 0 0 0 0 -0.2089 2.5677 -2.0272 C 0 0 0 0 0 0 -0.5716 3.8813 -1.3225 C 0 0 0 0 0 0 -0.1834 3.9348 0.1653 C 0 0 0 0 0 0 -1.0929 3.0645 1.0561 C 0 0 0 0 0 0 -4.4447 2.8141 8.5944 H 0 0 0 0 0 0 -3.4851 1.4766 9.2334 H 0 0 0 0 0 0 -2.7776 2.5932 8.0706 H 0 0 0 0 0 0 -2.5880 1.7265 5.9187 H 0 0 0 0 0 0 -4.4541 -1.4808 2.2748 H 0 0 0 0 0 0 -5.9930 -3.0821 1.2423 H 0 0 0 0 0 0 -7.9941 -3.8852 2.4752 H 0 0 0 0 0 0 -8.4508 -3.0682 4.7776 H 0 0 0 0 0 0 -3.7433 -0.2998 3.1092 H 0 0 0 0 0 0 -1.3243 1.1835 3.8695 H 0 0 0 0 0 0 -2.6042 2.1932 3.2080 H 0 0 0 0 0 0 -2.6156 0.7826 1.0988 H 0 0 0 0 0 0 -1.4053 -0.2567 1.8107 H 0 0 0 0 0 0 0.0369 -0.0642 0.1433 H 0 0 0 0 0 0 1.0034 1.3471 -0.0539 H 0 0 0 0 0 0 -0.5552 0.4671 -2.0036 H 0 0 0 0 0 0 -1.8311 1.3457 -1.2226 H 0 0 0 0 0 0 0.8746 2.4974 -2.1396 H 0 0 0 0 0 0 -0.5999 2.6046 -3.0461 H 0 0 0 0 0 0 -0.0714 4.6979 -1.8473 H 0 0 0 0 0 0 -1.6388 4.0798 -1.4382 H 0 0 0 0 0 0 0.8753 3.7165 0.3129 H 0 0 0 0 0 0 -0.3054 4.9722 0.4836 H 0 0 0 0 0 0 -1.1098 3.5082 2.0526 H 0 0 0 0 0 0 -2.1194 3.1242 0.6881 H 0 0 0 0 0 0 -0.6775 1.6363 1.2010 N 0 3 0 0 0 0 0.0602 1.6350 1.8927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03848341 > 71.4888 > 7.65976e-05 > 1 > ZINC03848341-1818 $$$$ ZINC03848341 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.6701 2.2462 8.0674 C 0 0 0 0 0 0 -4.1823 1.2796 7.0050 C 0 0 0 0 0 0 -3.5702 1.2548 5.7345 C 0 0 0 0 0 0 -4.0395 0.3619 4.7413 C 0 0 0 0 0 0 -5.1161 -0.5203 4.9928 N 0 0 0 0 0 0 -5.7808 -1.4911 4.2509 C 0 0 0 0 0 0 -5.5805 -1.9377 2.9403 C 0 0 0 0 0 0 -6.4393 -2.9549 2.4688 C 0 0 0 0 0 0 -7.4543 -3.4998 3.2812 C 0 0 0 0 0 0 -7.6513 -3.0505 4.6024 C 0 0 0 0 0 0 -6.7935 -2.0481 5.0461 C 0 0 0 0 0 0 -5.6800 -0.4748 6.2028 C 0 0 0 0 0 0 -5.2630 0.3988 7.2508 C 0 0 0 0 0 0 -5.9466 0.3697 8.5394 C 0 0 0 0 0 0 -6.4964 0.3353 9.5523 N 0 0 0 0 0 0 -3.4615 0.3454 3.5187 N 0 0 0 0 0 0 -2.3472 1.1733 3.0602 C 0 0 0 0 0 0 -1.8946 0.8340 1.6210 C 0 0 0 0 0 0 -0.0654 1.0386 -0.0429 C 0 0 0 0 0 0 -0.6770 1.4885 -1.3845 C 0 0 0 0 0 0 0.0075 2.7404 -1.9561 C 0 0 0 0 0 0 -0.2695 4.0279 -1.1692 C 0 0 0 0 0 0 0.0452 3.9365 0.3340 C 0 0 0 0 0 0 -0.9850 3.0957 1.1152 C 0 0 0 0 0 0 -4.4568 2.9364 8.3771 H 0 0 0 0 0 0 -3.3260 1.7062 8.9512 H 0 0 0 0 0 0 -2.8341 2.8446 7.7033 H 0 0 0 0 0 0 -2.7483 1.9292 5.5433 H 0 0 0 0 0 0 -4.8151 -1.5542 2.2873 H 0 0 0 0 0 0 -6.3200 -3.3310 1.4604 H 0 0 0 0 0 0 -8.0930 -4.2791 2.8838 H 0 0 0 0 0 0 -8.4302 -3.4736 5.2228 H 0 0 0 0 0 0 -3.8944 -0.2548 2.8343 H 0 0 0 0 0 0 -1.5102 1.0425 3.7490 H 0 0 0 0 0 0 -2.6586 2.2174 3.1260 H 0 0 0 0 0 0 -2.7186 0.9776 0.9192 H 0 0 0 0 0 0 -1.6452 -0.2284 1.5908 H 0 0 0 0 0 0 -0.0946 -0.0509 0.0160 H 0 0 0 0 0 0 0.9997 1.2771 -0.0280 H 0 0 0 0 0 0 -0.5256 0.6859 -2.1092 H 0 0 0 0 0 0 -1.7578 1.6216 -1.3230 H 0 0 0 0 0 0 1.0847 2.5768 -2.0256 H 0 0 0 0 0 0 -0.3248 2.8883 -2.9858 H 0 0 0 0 0 0 0.3307 4.8285 -1.6067 H 0 0 0 0 0 0 -1.3060 4.3363 -1.3175 H 0 0 0 0 0 0 1.0707 3.6086 0.5108 H 0 0 0 0 0 0 0.0039 4.9554 0.7245 H 0 0 0 0 0 0 -1.0088 3.4656 2.1413 H 0 0 0 0 0 0 -1.9814 3.2827 0.7094 H 0 0 0 0 0 0 -0.7140 1.6266 1.1670 N 0 3 0 0 0 0 -0.0140 1.5081 1.8876 H 0 0 0 0 0 0 -6.6833 -1.3696 6.2667 N 0 3 0 0 0 0 -7.2647 -1.5212 7.0847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 52 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03848341 > 147.171 > 6.4095e-05 > 1 > ZINC03848341-1819 $$$$ ZINC03848346 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.6653 2.8515 3.3756 C 0 0 0 0 0 0 0.1369 2.6593 1.9960 C 0 0 0 0 0 0 0.6222 2.9814 0.7606 C 0 0 0 0 0 0 -0.3358 2.5166 -0.1811 C 0 0 0 0 0 0 -1.3427 1.9430 0.5407 C 0 0 0 0 0 0 -1.0705 2.0347 1.8829 O 0 0 0 0 0 0 -2.6192 1.2697 0.1434 C 0 0 0 0 0 0 -3.3538 0.8580 1.3183 N 0 0 0 0 0 0 -4.6448 0.4121 1.5110 C 0 0 0 0 0 0 -5.4792 0.1271 0.5269 N 0 0 0 0 0 0 -6.6164 -0.2509 1.2154 C 0 0 0 0 0 0 -7.8716 -0.6856 0.7432 C 0 0 0 0 0 0 -8.9031 -1.0099 1.6496 C 0 0 0 0 0 0 -8.6938 -0.9011 3.0404 C 0 0 0 0 0 0 -7.4494 -0.4655 3.5386 C 0 0 0 0 0 0 -6.4229 -0.1467 2.6278 C 0 0 0 0 0 0 -5.1157 0.3137 2.7736 N 0 0 0 0 0 0 -4.4223 0.6470 4.0067 C 0 0 0 0 0 0 -4.3183 2.1791 4.1770 C 0 0 0 0 0 0 -3.9228 2.3663 6.6208 C 0 0 0 0 0 0 -2.8704 2.6785 7.6992 C 0 0 0 0 0 0 -2.3201 4.1021 7.5398 C 0 0 0 0 0 0 -1.7878 4.3066 6.1154 C 0 0 0 0 0 0 -2.8597 3.9623 5.0661 C 0 0 0 0 0 0 0.4109 3.8419 3.7519 H 0 0 0 0 0 0 0.2667 2.1029 4.0593 H 0 0 0 0 0 0 1.7523 2.7620 3.3834 H 0 0 0 0 0 0 1.5583 3.4817 0.5537 H 0 0 0 0 0 0 -0.2900 2.5867 -1.2590 H 0 0 0 0 0 0 -3.2356 1.9438 -0.4533 H 0 0 0 0 0 0 -2.4109 0.3960 -0.4761 H 0 0 0 0 0 0 -2.7326 0.8383 2.1073 H 0 0 0 0 0 0 -8.0329 -0.7693 -0.3217 H 0 0 0 0 0 0 -9.8609 -1.3467 1.2739 H 0 0 0 0 0 0 -9.4959 -1.1585 3.7211 H 0 0 0 0 0 0 -7.2999 -0.3931 4.6037 H 0 0 0 0 0 0 -4.9544 0.1879 4.8401 H 0 0 0 0 0 0 -3.4357 0.1822 3.9735 H 0 0 0 0 0 0 -3.9723 2.6150 3.2381 H 0 0 0 0 0 0 -5.3042 2.6132 4.3555 H 0 0 0 0 0 0 -4.8009 2.9989 6.7664 H 0 0 0 0 0 0 -4.2583 1.3357 6.7435 H 0 0 0 0 0 0 -2.0523 1.9578 7.6476 H 0 0 0 0 0 0 -3.3096 2.5633 8.6922 H 0 0 0 0 0 0 -1.5284 4.2850 8.2690 H 0 0 0 0 0 0 -3.1042 4.8313 7.7530 H 0 0 0 0 0 0 -0.8999 3.6907 5.9636 H 0 0 0 0 0 0 -1.4617 5.3408 5.9883 H 0 0 0 0 0 0 -2.4259 4.0715 4.0696 H 0 0 0 0 0 0 -3.6858 4.6740 5.1277 H 0 0 0 0 0 0 -3.3729 2.5763 5.2523 N 0 3 0 0 0 0 -2.5653 1.9759 5.1612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03848346 > 13.059 > 8.00353e-05 > 1 > ZINC03848346-1820 $$$$ ZINC03848346 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.6633 3.0523 3.2828 C 0 0 0 0 0 0 0.1440 2.7665 1.9152 C 0 0 0 0 0 0 0.6237 3.0326 0.6644 C 0 0 0 0 0 0 -0.3152 2.4864 -0.2522 C 0 0 0 0 0 0 -1.3065 1.9238 0.4990 C 0 0 0 0 0 0 -1.0439 2.1004 1.8343 O 0 0 0 0 0 0 -2.5603 1.1908 0.1425 C 0 0 0 0 0 0 -3.2337 0.7572 1.3519 N 0 0 0 0 0 0 -4.5029 0.3824 1.5233 C 0 0 0 0 0 0 -6.5885 -0.3134 1.1599 C 0 0 0 0 0 0 -7.7831 -0.7710 0.6082 C 0 0 0 0 0 0 -8.8494 -1.0091 1.5024 C 0 0 0 0 0 0 -8.7065 -0.7891 2.8888 C 0 0 0 0 0 0 -7.4929 -0.3191 3.4422 C 0 0 0 0 0 0 -6.4382 -0.0869 2.5560 C 0 0 0 0 0 0 -5.1176 0.3691 2.7334 N 0 0 0 0 0 0 -4.5848 0.7223 4.0665 C 0 0 0 0 0 0 -4.2923 2.2395 4.1987 C 0 0 0 0 0 0 -4.0403 2.4354 6.6710 C 0 0 0 0 0 0 -3.0278 2.6591 7.8084 C 0 0 0 0 0 0 -2.3312 4.0197 7.6718 C 0 0 0 0 0 0 -1.7035 4.1575 6.2786 C 0 0 0 0 0 0 -2.7445 3.9042 5.1743 C 0 0 0 0 0 0 0.3202 4.0254 3.6333 H 0 0 0 0 0 0 0.3458 2.2907 3.9941 H 0 0 0 0 0 0 1.7542 3.0678 3.2809 H 0 0 0 0 0 0 1.5459 3.5490 0.4328 H 0 0 0 0 0 0 -0.2605 2.4999 -1.3322 H 0 0 0 0 0 0 -3.2126 1.8403 -0.4433 H 0 0 0 0 0 0 -2.3180 0.3252 -0.4765 H 0 0 0 0 0 0 -2.6232 0.8554 2.1504 H 0 0 0 0 0 0 -7.9091 -0.9493 -0.4528 H 0 0 0 0 0 0 -9.7979 -1.3726 1.1174 H 0 0 0 0 0 0 -9.5519 -0.9917 3.5392 H 0 0 0 0 0 0 -7.4164 -0.1705 4.5090 H 0 0 0 0 0 0 -5.2670 0.3769 4.8421 H 0 0 0 0 0 0 -3.6656 0.1462 4.1893 H 0 0 0 0 0 0 -3.8139 2.5859 3.2812 H 0 0 0 0 0 0 -5.2226 2.8056 4.2778 H 0 0 0 0 0 0 -4.8590 3.1529 6.7587 H 0 0 0 0 0 0 -4.4799 1.4438 6.7842 H 0 0 0 0 0 0 -2.2818 1.8621 7.8135 H 0 0 0 0 0 0 -3.5329 2.6019 8.7748 H 0 0 0 0 0 0 -1.5665 4.1318 8.4433 H 0 0 0 0 0 0 -3.0492 4.8252 7.8388 H 0 0 0 0 0 0 -0.8687 3.4614 6.1794 H 0 0 0 0 0 0 -1.2758 5.1560 6.1657 H 0 0 0 0 0 0 -2.2497 3.9693 4.2031 H 0 0 0 0 0 0 -3.5036 4.6893 5.1908 H 0 0 0 0 0 0 -3.3903 2.5706 5.3369 N 0 3 0 0 0 0 -2.6298 1.9048 5.3175 H 0 0 0 0 0 0 -5.3679 0.0026 0.5566 N 0 3 0 0 0 0 -5.1338 -0.0698 -0.4247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 16 1 0 0 0 9 52 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03848346 > 101.356 > 5.14597e-05 > 1 > ZINC03848346-1821 $$$$ ZINC03848352 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.2616 7.2815 -8.3537 C 0 0 0 0 0 0 -1.2229 8.3741 -7.4664 C 0 0 0 0 0 0 -0.2070 8.4575 -6.4946 C 0 0 0 0 0 0 0.7735 7.4466 -6.4055 C 0 0 0 0 0 0 0.7344 6.3554 -7.3000 C 0 0 0 0 0 0 -0.2823 6.2733 -8.2711 C 0 0 0 0 0 0 1.8605 7.5335 -5.3502 C 0 0 0 0 0 0 1.3498 7.1907 -3.9347 C 0 0 0 0 0 0 2.4643 7.3374 -2.8822 C 0 0 0 0 0 0 1.9627 6.9889 -1.4692 C 0 0 0 0 0 0 0.2665 5.4507 -2.4213 C 0 0 0 0 0 0 0.7471 5.7729 -3.8454 C 0 0 0 0 0 0 1.0433 5.1260 -0.0846 C 0 0 0 0 0 0 1.5598 3.7032 0.0112 C 0 0 0 0 0 0 1.0403 2.9346 0.9479 N 0 0 0 0 0 0 1.4945 1.6705 1.0375 C 0 0 0 0 0 0 0.9877 0.8022 2.0191 C 0 0 0 0 0 0 1.4507 -0.5235 2.1222 C 0 0 0 0 0 0 2.4334 -0.9928 1.2316 C 0 0 0 0 0 0 2.9535 -0.1391 0.2401 C 0 0 0 0 0 0 2.4846 1.1920 0.1444 C 0 0 0 0 0 0 2.9529 2.1042 -0.8180 C 0 0 0 0 0 0 2.4813 3.3604 -0.8838 N 0 0 0 0 0 0 3.8965 1.7640 -1.7362 O 0 0 0 0 0 0 -2.0380 7.2210 -9.1033 H 0 0 0 0 0 0 -1.9703 9.1516 -7.5377 H 0 0 0 0 0 0 -0.1837 9.3047 -5.8245 H 0 0 0 0 0 0 1.4825 5.5773 -7.2516 H 0 0 0 0 0 0 -0.3089 5.4400 -8.9588 H 0 0 0 0 0 0 2.2685 8.5456 -5.3687 H 0 0 0 0 0 0 2.6849 6.8749 -5.6286 H 0 0 0 0 0 0 0.5623 7.9072 -3.6925 H 0 0 0 0 0 0 2.8510 8.3583 -2.8907 H 0 0 0 0 0 0 3.3074 6.6946 -3.1436 H 0 0 0 0 0 0 1.2253 7.7238 -1.1404 H 0 0 0 0 0 0 2.7995 7.0438 -0.7702 H 0 0 0 0 0 0 -0.0977 4.4219 -2.3879 H 0 0 0 0 0 0 -0.5762 6.0931 -2.1585 H 0 0 0 0 0 0 -0.0955 5.6756 -4.5328 H 0 0 0 0 0 0 1.4836 5.0341 -4.1673 H 0 0 0 0 0 0 -0.0275 5.1697 0.1224 H 0 0 0 0 0 0 1.5453 5.7088 0.6890 H 0 0 0 0 0 0 0.2335 1.1614 2.7030 H 0 0 0 0 0 0 1.0526 -1.1807 2.8834 H 0 0 0 0 0 0 2.7869 -2.0137 1.3128 H 0 0 0 0 0 0 3.7048 -0.5277 -0.4303 H 0 0 0 0 0 0 4.2365 0.8935 -1.6063 H 0 0 0 0 0 0 1.3636 5.6319 -1.4383 N 0 3 0 0 0 0 2.0868 4.9471 -1.6778 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 48 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03848352 > -85.1657 > 0.000110135 > 1 > ZINC03848352-1822 $$$$ ZINC03848474 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.6336 -8.4087 0.6565 C 0 0 0 0 0 0 1.7604 -6.9227 0.3896 C 0 0 0 0 0 0 0.6117 -6.1070 0.3736 C 0 0 0 0 0 0 0.7266 -4.7262 0.1210 C 0 0 0 0 0 0 1.9962 -4.1450 -0.1100 C 0 0 0 0 0 0 3.1408 -4.9728 -0.1128 C 0 0 0 0 0 0 3.0250 -6.3534 0.1406 C 0 0 0 0 0 0 2.1346 -2.6780 -0.3916 C 0 0 0 0 0 0 3.0211 -2.2662 -1.1423 O 0 0 0 0 0 0 1.3069 -1.8941 0.3137 N 0 0 0 0 0 0 1.0347 -0.5132 0.1806 C 0 0 0 0 0 0 -0.2372 -0.1450 0.2480 N 0 0 0 0 0 0 -0.1503 1.2283 0.1387 C 0 0 0 0 0 0 -1.1615 2.2096 0.1216 C 0 0 0 0 0 0 -0.8294 3.5761 0.0108 C 0 0 0 0 0 0 0.5193 3.9785 -0.0792 C 0 0 0 0 0 0 1.5486 3.0161 -0.0647 C 0 0 0 0 0 0 1.2098 1.6520 0.0368 C 0 0 0 0 0 0 1.9639 0.4789 0.0746 N 0 0 0 0 0 0 3.4175 0.4185 0.0385 C 0 0 0 0 0 0 3.9515 0.6380 -1.3944 C 0 0 0 0 0 0 5.8314 -1.0105 -1.5216 C 0 0 0 0 0 0 7.2713 -0.9765 -2.0268 C 0 0 0 0 0 0 7.2940 0.1986 -3.0093 C 0 0 0 0 0 0 6.0526 1.0421 -2.6750 C 0 0 0 0 0 0 1.4755 -8.9474 -0.2782 H 0 0 0 0 0 0 2.5347 -8.8000 1.1296 H 0 0 0 0 0 0 0.7917 -8.6162 1.3179 H 0 0 0 0 0 0 -0.3635 -6.5407 0.5474 H 0 0 0 0 0 0 -0.1747 -4.1303 0.0931 H 0 0 0 0 0 0 4.1161 -4.5519 -0.3088 H 0 0 0 0 0 0 3.9089 -6.9757 0.1387 H 0 0 0 0 0 0 0.6237 -2.4018 0.8541 H 0 0 0 0 0 0 -2.1947 1.9039 0.1987 H 0 0 0 0 0 0 -1.6156 4.3204 0.0026 H 0 0 0 0 0 0 0.7555 5.0331 -0.1521 H 0 0 0 0 0 0 2.5750 3.3396 -0.1177 H 0 0 0 0 0 0 3.8006 1.1928 0.7049 H 0 0 0 0 0 0 3.7491 -0.5233 0.4727 H 0 0 0 0 0 0 3.4254 0.0142 -2.1190 H 0 0 0 0 0 0 3.7358 1.6676 -1.6850 H 0 0 0 0 0 0 5.7392 -1.4946 -0.5481 H 0 0 0 0 0 0 5.2201 -1.5683 -2.2339 H 0 0 0 0 0 0 7.5756 -1.9179 -2.4883 H 0 0 0 0 0 0 7.9553 -0.7834 -1.1984 H 0 0 0 0 0 0 7.2380 -0.1606 -4.0388 H 0 0 0 0 0 0 8.2179 0.7731 -2.9202 H 0 0 0 0 0 0 5.3703 1.0343 -3.5281 H 0 0 0 0 0 0 6.3069 2.0831 -2.4680 H 0 0 0 0 0 0 5.4143 0.4076 -1.4981 N 0 3 0 0 0 0 5.8496 0.8223 -0.6862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03848474 > 49.0657 > 8.13169e-05 > 1 > ZINC03848474-1823 $$$$ ZINC03848474 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.5403 -8.2425 0.0462 C 0 0 0 0 0 0 1.9948 -6.8300 -0.0212 C 0 0 0 0 0 0 0.7765 -6.5162 0.6127 C 0 0 0 0 0 0 0.2582 -5.2091 0.5412 C 0 0 0 0 0 0 0.9589 -4.1999 -0.1534 C 0 0 0 0 0 0 2.1723 -4.5243 -0.8059 C 0 0 0 0 0 0 2.6884 -5.8334 -0.7361 C 0 0 0 0 0 0 0.3897 -2.8163 -0.2218 C 0 0 0 0 0 0 -0.8215 -2.6114 -0.2979 O 0 0 0 0 0 0 1.2886 -1.8249 -0.1229 N 0 0 0 0 0 0 0.9946 -0.4403 -0.1266 C 0 0 0 0 0 0 -0.1363 1.5016 -0.1346 C 0 0 0 0 0 0 -1.1148 2.4914 -0.1511 C 0 0 0 0 0 0 -0.6703 3.8280 -0.0632 C 0 0 0 0 0 0 0.7030 4.1372 0.0343 C 0 0 0 0 0 0 1.6914 3.1247 0.0423 C 0 0 0 0 0 0 1.2479 1.8025 -0.0447 C 0 0 0 0 0 0 1.9229 0.5633 -0.0622 N 0 0 0 0 0 0 3.3981 0.5105 0.0264 C 0 0 0 0 0 0 4.0824 0.4604 -1.3623 C 0 0 0 0 0 0 6.1170 -0.8411 -0.6664 C 0 0 0 0 0 0 7.5199 -0.9944 -1.2463 C 0 0 0 0 0 0 7.3533 -0.5006 -2.6793 C 0 0 0 0 0 0 6.2541 0.5673 -2.5969 C 0 0 0 0 0 0 2.1158 -8.8492 -0.7544 H 0 0 0 0 0 0 3.6258 -8.2532 -0.0552 H 0 0 0 0 0 0 2.2889 -8.7120 0.9980 H 0 0 0 0 0 0 0.2293 -7.2805 1.1481 H 0 0 0 0 0 0 -0.6846 -4.9875 1.0233 H 0 0 0 0 0 0 2.7071 -3.7903 -1.3880 H 0 0 0 0 0 0 3.6095 -6.0820 -1.2448 H 0 0 0 0 0 0 2.2374 -2.1256 0.0215 H 0 0 0 0 0 0 -2.1727 2.2658 -0.2177 H 0 0 0 0 0 0 -1.3999 4.6329 -0.0635 H 0 0 0 0 0 0 0.9963 5.1798 0.1109 H 0 0 0 0 0 0 2.7311 3.3987 0.1341 H 0 0 0 0 0 0 3.7472 1.3625 0.6116 H 0 0 0 0 0 0 3.6480 -0.3752 0.6129 H 0 0 0 0 0 0 3.7096 -0.3889 -1.9387 H 0 0 0 0 0 0 3.8070 1.3550 -1.9244 H 0 0 0 0 0 0 6.1285 -0.7847 0.4236 H 0 0 0 0 0 0 5.5164 -1.7078 -0.9504 H 0 0 0 0 0 0 7.8941 -2.0188 -1.1929 H 0 0 0 0 0 0 8.2271 -0.3585 -0.7097 H 0 0 0 0 0 0 7.0252 -1.3244 -3.3166 H 0 0 0 0 0 0 8.2846 -0.1184 -3.1024 H 0 0 0 0 0 0 5.5727 0.4728 -3.4452 H 0 0 0 0 0 0 6.6868 1.5686 -2.6412 H 0 0 0 0 0 0 5.5689 0.3894 -1.2877 N 0 3 0 0 0 0 5.8959 1.1585 -0.7173 H 0 0 0 0 0 0 -0.2441 0.1147 -0.1884 N 0 3 0 0 0 0 -1.0881 -0.4554 -0.2418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 18 1 0 0 0 11 51 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03848474 > 137.266 > 8.8023e-05 > 1 > ZINC03848474-1824 $$$$ ZINC03848537 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.5914 -2.4801 0.1664 C 0 0 0 0 0 0 0.7725 -2.7843 -0.0236 C 0 0 0 0 0 0 1.7340 -1.7540 -0.0316 C 0 0 0 0 0 0 1.3119 -0.4216 0.1488 C 0 0 0 0 0 0 -0.0638 -0.0974 0.3523 C 0 0 0 0 0 0 -1.0062 -1.1451 0.3555 C 0 0 0 0 0 0 -0.2349 1.2612 0.5246 N 0 0 0 0 0 0 1.0026 1.7193 0.3967 C 0 0 0 0 0 0 1.9868 0.7987 0.1896 N 0 0 0 0 0 0 3.4270 0.9619 0.0631 C 0 0 0 0 0 0 3.8700 0.8528 -1.4141 C 0 0 0 0 0 0 5.6277 2.6099 -1.5322 C 0 0 0 0 0 0 7.1410 2.8638 -1.6507 C 0 0 0 0 0 0 7.7057 2.2611 -2.9434 C 0 0 0 0 0 0 7.3418 0.7737 -3.0344 C 0 0 0 0 0 0 5.8239 0.5654 -2.8901 C 0 0 0 0 0 0 1.1923 3.1094 0.5684 N 0 0 0 0 0 0 1.9366 3.9762 -0.1310 C 0 0 0 0 0 0 2.7584 3.6650 -0.9961 O 0 0 0 0 0 0 1.7334 5.3890 0.2378 C 0 0 0 0 0 0 2.2875 6.5332 -0.2683 C 0 0 0 0 0 0 1.7279 7.6160 0.4666 C 0 0 0 0 0 0 0.8710 7.0553 1.3704 C 0 0 0 0 0 0 0.8636 5.6990 1.2453 O 0 0 0 0 0 0 -1.3252 -3.2762 0.1750 H 0 0 0 0 0 0 1.0734 -3.8164 -0.1557 H 0 0 0 0 0 0 2.7742 -2.0031 -0.1612 H 0 0 0 0 0 0 -2.0503 -0.9144 0.5091 H 0 0 0 0 0 0 3.7175 1.8997 0.5324 H 0 0 0 0 0 0 3.9054 0.1822 0.6576 H 0 0 0 0 0 0 3.6656 -0.1673 -1.7436 H 0 0 0 0 0 0 3.2652 1.4871 -2.0637 H 0 0 0 0 0 0 5.0971 3.1528 -2.3174 H 0 0 0 0 0 0 5.2838 3.0232 -0.5843 H 0 0 0 0 0 0 7.6616 2.4440 -0.7881 H 0 0 0 0 0 0 7.3392 3.9372 -1.6281 H 0 0 0 0 0 0 8.7894 2.3888 -2.9786 H 0 0 0 0 0 0 7.3075 2.7958 -3.8079 H 0 0 0 0 0 0 7.8745 0.2144 -2.2632 H 0 0 0 0 0 0 7.6837 0.3694 -3.9893 H 0 0 0 0 0 0 5.6099 -0.5045 -2.9211 H 0 0 0 0 0 0 5.3039 1.0127 -3.7401 H 0 0 0 0 0 0 0.5098 3.5614 1.1610 H 0 0 0 0 0 0 3.0048 6.5812 -1.0747 H 0 0 0 0 0 0 1.9230 8.6729 0.3481 H 0 0 0 0 0 0 0.2200 7.4571 2.1353 H 0 0 0 0 0 0 5.3115 1.1554 -1.6223 N 0 3 0 0 0 0 5.8161 0.7000 -0.8754 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03848537 > 38.1257 > 9.21258e-05 > 1 > ZINC03848537-1825 $$$$ ZINC03848537 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.5712 -2.5076 0.0082 C 0 0 0 0 0 0 0.8137 -2.7756 0.0220 C 0 0 0 0 0 0 1.7710 -1.7357 0.0128 C 0 0 0 0 0 0 1.2853 -0.4268 -0.0071 C 0 0 0 0 0 0 -0.1102 -0.1639 -0.0147 C 0 0 0 0 0 0 -1.0599 -1.1834 -0.0114 C 0 0 0 0 0 0 0.9693 1.8077 -0.0066 C 0 0 0 0 0 0 1.9247 0.8301 -0.0211 N 0 0 0 0 0 0 3.4001 0.9246 -0.0161 C 0 0 0 0 0 0 3.9940 1.0567 -1.4417 C 0 0 0 0 0 0 6.0137 2.4505 -0.9789 C 0 0 0 0 0 0 7.5512 2.4408 -0.9122 C 0 0 0 0 0 0 8.1631 2.0808 -2.2719 C 0 0 0 0 0 0 7.5794 0.7568 -2.7807 C 0 0 0 0 0 0 6.0415 0.8027 -2.8081 C 0 0 0 0 0 0 1.2286 3.1964 0.0170 N 0 0 0 0 0 0 0.3115 4.1707 -0.0521 C 0 0 0 0 0 0 -0.8935 3.9454 -0.1662 O 0 0 0 0 0 0 0.8548 5.5377 0.0112 C 0 0 0 0 0 0 0.2247 6.7507 -0.0160 C 0 0 0 0 0 0 1.2435 7.7389 0.0804 C 0 0 0 0 0 0 2.4251 7.0588 0.1589 C 0 0 0 0 0 0 2.2087 5.7126 0.1143 O 0 0 0 0 0 0 -1.2722 -3.3374 0.0194 H 0 0 0 0 0 0 1.1440 -3.8087 0.0470 H 0 0 0 0 0 0 2.8215 -1.9828 0.0404 H 0 0 0 0 0 0 -2.1268 -0.9922 -0.0149 H 0 0 0 0 0 0 3.6544 1.7884 0.5992 H 0 0 0 0 0 0 3.8082 0.0579 0.5057 H 0 0 0 0 0 0 3.6802 0.1836 -2.0173 H 0 0 0 0 0 0 3.5714 1.9223 -1.9562 H 0 0 0 0 0 0 5.6790 3.2560 -1.6362 H 0 0 0 0 0 0 5.6285 2.6791 0.0148 H 0 0 0 0 0 0 7.8938 1.7333 -0.1547 H 0 0 0 0 0 0 7.9175 3.4193 -0.5942 H 0 0 0 0 0 0 9.2497 2.0080 -2.1902 H 0 0 0 0 0 0 7.9672 2.8771 -2.9929 H 0 0 0 0 0 0 7.9237 -0.0652 -2.1504 H 0 0 0 0 0 0 7.9642 0.5476 -3.7811 H 0 0 0 0 0 0 5.6680 -0.1686 -3.1379 H 0 0 0 0 0 0 5.7058 1.5331 -3.5476 H 0 0 0 0 0 0 2.1737 3.5267 0.1322 H 0 0 0 0 0 0 -0.8431 6.9055 -0.0930 H 0 0 0 0 0 0 1.1249 8.8144 0.0937 H 0 0 0 0 0 0 3.4565 7.3727 0.2478 H 0 0 0 0 0 0 5.4836 1.1443 -1.4679 N 0 3 0 0 0 0 5.8432 0.4367 -0.8416 H 0 0 0 0 0 0 -0.2568 1.2223 -0.0218 N 0 3 0 0 0 0 -1.1136 1.7748 -0.0276 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 48 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03848537 > 122.62 > 5.29667e-05 > 1 > ZINC03848537-1826 $$$$ ZINC03848609 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.3530 -2.4429 -5.1084 C 0 0 0 0 0 0 -1.3537 -2.3660 -4.1171 C 0 0 0 0 0 0 -1.3873 -1.2744 -3.2262 C 0 0 0 0 0 0 -0.4119 -0.2650 -3.3462 C 0 0 0 0 0 0 0.6096 -0.3257 -4.3442 C 0 0 0 0 0 0 0.6230 -1.4301 -5.2202 C 0 0 0 0 0 0 1.4565 0.7631 -4.2576 N 0 0 0 0 0 0 0.9252 1.4460 -3.2587 C 0 0 0 0 0 0 -0.1508 0.9092 -2.6430 N 0 0 0 0 0 0 -0.8533 1.4248 -1.4810 C 0 0 0 0 0 0 -0.0444 1.1355 -0.1973 C 0 0 0 0 0 0 -0.1817 3.2899 1.0228 C 0 0 0 0 0 0 -0.8281 4.0214 2.2120 C 0 0 0 0 0 0 -0.4745 3.3381 3.5395 C 0 0 0 0 0 0 -0.8416 1.8493 3.4830 C 0 0 0 0 0 0 -0.1953 1.1636 2.2659 C 0 0 0 0 0 0 1.4361 2.6378 -2.7870 N 0 0 0 0 0 0 2.6213 3.3955 -3.1237 C 0 0 0 0 0 0 2.7622 4.5783 -2.2172 C 0 0 0 0 0 0 3.7304 5.5328 -2.0834 C 0 0 0 0 0 0 3.2928 6.4137 -1.0565 C 0 0 0 0 0 0 2.0858 5.9349 -0.6347 C 0 0 0 0 0 0 1.7477 4.8075 -1.3227 O 0 0 0 0 0 0 -0.3342 -3.2834 -5.7905 H 0 0 0 0 0 0 -2.0974 -3.1505 -4.0495 H 0 0 0 0 0 0 -2.1617 -1.2232 -2.4779 H 0 0 0 0 0 0 1.3888 -1.4900 -5.9798 H 0 0 0 0 0 0 -1.8408 0.9641 -1.4317 H 0 0 0 0 0 0 -1.0205 2.4899 -1.6404 H 0 0 0 0 0 0 -0.0688 0.0570 -0.0285 H 0 0 0 0 0 0 1.0101 1.3884 -0.3282 H 0 0 0 0 0 0 0.9055 3.3803 1.0802 H 0 0 0 0 0 0 -0.4817 3.7884 0.1009 H 0 0 0 0 0 0 -1.9123 4.0546 2.0901 H 0 0 0 0 0 0 -0.4961 5.0612 2.2339 H 0 0 0 0 0 0 -0.9958 3.8249 4.3661 H 0 0 0 0 0 0 0.5921 3.4510 3.7439 H 0 0 0 0 0 0 -1.9267 1.7371 3.4468 H 0 0 0 0 0 0 -0.5194 1.3560 4.4022 H 0 0 0 0 0 0 -0.5145 0.1200 2.2369 H 0 0 0 0 0 0 0.8913 1.1550 2.3762 H 0 0 0 0 0 0 0.8439 3.1921 -2.1947 H 0 0 0 0 0 0 3.4979 2.7506 -3.0469 H 0 0 0 0 0 0 2.5566 3.7209 -4.1632 H 0 0 0 0 0 0 4.6415 5.5951 -2.6624 H 0 0 0 0 0 0 3.7962 7.2945 -0.6824 H 0 0 0 0 0 0 1.3745 6.2709 0.1058 H 0 0 0 0 0 0 -0.5673 1.8494 0.9972 N 0 3 0 0 0 0 -1.5759 1.8094 0.9464 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03848609 > 17.6496 > 0.000107765 > 1 > ZINC03848609-1827 $$$$ ZINC03848609 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.4133 -2.3390 -5.1571 C 0 0 0 0 0 0 -1.3321 -2.2898 -4.0883 C 0 0 0 0 0 0 -1.3181 -1.2370 -3.1462 C 0 0 0 0 0 0 -0.3541 -0.2423 -3.3212 C 0 0 0 0 0 0 0.5693 -0.2941 -4.4021 C 0 0 0 0 0 0 0.5619 -1.3331 -5.3324 C 0 0 0 0 0 0 0.9814 1.5574 -3.2277 C 0 0 0 0 0 0 -0.0454 0.9282 -2.6028 N 0 0 0 0 0 0 -0.8063 1.3266 -1.4003 C 0 0 0 0 0 0 0.0323 1.1871 -0.1043 C 0 0 0 0 0 0 -0.4925 3.2947 1.1108 C 0 0 0 0 0 0 -1.2709 3.9003 2.2919 C 0 0 0 0 0 0 -0.8083 3.2994 3.6255 C 0 0 0 0 0 0 -0.8947 1.7685 3.5748 C 0 0 0 0 0 0 -0.1255 1.2084 2.3653 C 0 0 0 0 0 0 1.5048 2.7087 -2.8011 N 0 0 0 0 0 0 2.6810 3.4178 -3.2702 C 0 0 0 0 0 0 2.9545 4.5911 -2.3846 C 0 0 0 0 0 0 3.9057 5.5713 -2.4084 C 0 0 0 0 0 0 3.6421 6.4171 -1.2963 C 0 0 0 0 0 0 2.5478 5.8936 -0.6701 C 0 0 0 0 0 0 2.1145 4.7733 -1.3157 O 0 0 0 0 0 0 -0.4636 -3.1666 -5.8590 H 0 0 0 0 0 0 -2.0688 -3.0808 -3.9953 H 0 0 0 0 0 0 -2.0455 -1.2297 -2.3477 H 0 0 0 0 0 0 1.2555 -1.3870 -6.1630 H 0 0 0 0 0 0 -1.7287 0.7500 -1.3354 H 0 0 0 0 0 0 -1.1108 2.3603 -1.5678 H 0 0 0 0 0 0 0.1907 0.1220 0.0758 H 0 0 0 0 0 0 1.0283 1.6167 -0.2303 H 0 0 0 0 0 0 0.5593 3.5819 1.1777 H 0 0 0 0 0 0 -0.8716 3.7292 0.1857 H 0 0 0 0 0 0 -2.3424 3.7352 2.1643 H 0 0 0 0 0 0 -1.1355 4.9837 2.3121 H 0 0 0 0 0 0 -1.4176 3.6851 4.4456 H 0 0 0 0 0 0 0.2169 3.6084 3.8391 H 0 0 0 0 0 0 -1.9406 1.4587 3.5355 H 0 0 0 0 0 0 -0.4931 1.3482 4.4993 H 0 0 0 0 0 0 -0.2466 0.1237 2.3440 H 0 0 0 0 0 0 0.9431 1.4012 2.4833 H 0 0 0 0 0 0 1.0419 3.2364 -2.0750 H 0 0 0 0 0 0 3.5450 2.7514 -3.2749 H 0 0 0 0 0 0 2.5247 3.7598 -4.2948 H 0 0 0 0 0 0 4.6968 5.6769 -3.1382 H 0 0 0 0 0 0 4.1850 7.3033 -0.9954 H 0 0 0 0 0 0 1.9837 6.1913 0.2025 H 0 0 0 0 0 0 -0.6105 1.8073 1.0891 N 0 3 0 0 0 0 -1.5977 1.5929 1.0500 H 0 0 0 0 0 0 1.3855 0.8377 -4.2991 N 0 3 0 0 0 0 2.1360 1.1125 -4.9186 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 49 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03848609 > 105.288 > 7.19977e-05 > 1 > ZINC03848609-1828 $$$$ ZINC03848614 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.9523 -5.6293 1.8672 C 0 0 0 0 0 0 3.4507 -4.1901 1.7027 C 0 0 0 0 0 0 3.5806 -3.6839 0.2581 C 0 0 0 0 0 0 3.0926 -2.2449 0.1068 C 0 0 0 0 0 0 4.0314 -1.2039 0.1839 C 0 0 0 0 0 0 3.7230 0.1691 0.0559 C 0 0 0 0 0 0 2.3719 0.4815 -0.0918 N 0 0 0 0 0 0 1.7334 1.6978 -0.1245 C 0 0 0 0 0 0 2.1265 3.0412 0.0493 C 0 0 0 0 0 0 1.1724 4.0691 -0.0765 C 0 0 0 0 0 0 -0.1695 3.7531 -0.3644 C 0 0 0 0 0 0 -0.5631 2.4079 -0.5050 C 0 0 0 0 0 0 0.3794 1.3661 -0.3738 C 0 0 0 0 0 0 0.1926 -0.0016 -0.4352 N 0 0 0 0 0 0 1.3914 -0.5538 -0.2200 C 0 0 0 0 0 0 1.7365 -1.9295 -0.1194 C 0 0 0 0 0 0 0.7096 -2.9667 -0.2326 C 0 0 0 0 0 0 -0.0899 -3.7995 -0.3202 N 0 0 0 0 0 0 4.6682 1.1364 0.0045 N 0 0 0 0 0 0 4.9692 1.7273 -1.2994 C 0 0 0 0 0 0 5.5710 3.1444 -1.2051 C 0 0 0 0 0 0 6.1894 2.7224 1.1428 C 0 0 0 0 0 0 5.6804 1.2728 1.0430 C 0 0 0 0 0 0 7.2497 4.5892 -0.0749 C 0 0 0 0 0 0 8.1043 4.9613 -1.2975 C 0 0 0 0 0 0 3.8439 -5.9634 2.8998 H 0 0 0 0 0 0 3.3854 -6.3189 1.2400 H 0 0 0 0 0 0 5.0052 -5.7206 1.5989 H 0 0 0 0 0 0 4.0062 -3.5381 2.3776 H 0 0 0 0 0 0 2.4074 -4.1422 2.0193 H 0 0 0 0 0 0 3.0392 -4.3443 -0.4219 H 0 0 0 0 0 0 4.6230 -3.7485 -0.0572 H 0 0 0 0 0 0 5.0671 -1.4734 0.3174 H 0 0 0 0 0 0 3.1351 3.2957 0.3141 H 0 0 0 0 0 0 1.4584 5.1017 0.0599 H 0 0 0 0 0 0 -0.9062 4.5378 -0.4581 H 0 0 0 0 0 0 -1.5961 2.1619 -0.7016 H 0 0 0 0 0 0 5.6572 1.0634 -1.8256 H 0 0 0 0 0 0 4.0616 1.7600 -1.9086 H 0 0 0 0 0 0 4.7900 3.8698 -0.9757 H 0 0 0 0 0 0 5.9530 3.4223 -2.1879 H 0 0 0 0 0 0 5.3958 3.3664 1.5287 H 0 0 0 0 0 0 7.0042 2.7654 1.8681 H 0 0 0 0 0 0 5.2595 0.9665 2.0039 H 0 0 0 0 0 0 6.5056 0.5900 0.8332 H 0 0 0 0 0 0 6.4718 5.3388 0.0860 H 0 0 0 0 0 0 7.8962 4.6308 0.8040 H 0 0 0 0 0 0 8.5998 5.9201 -1.1345 H 0 0 0 0 0 0 8.8879 4.2265 -1.4873 H 0 0 0 0 0 0 7.5121 5.0706 -2.2064 H 0 0 0 0 0 0 6.6453 3.2333 -0.1781 N 0 3 0 0 0 0 7.3795 2.6073 -0.4765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 51 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 51 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03848614 > 74.9989 > 0.000100505 > 1 > ZINC03848614-1829 $$$$ ZINC03848614 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.3455 -5.4748 1.5685 C 0 0 0 0 0 0 3.7718 -4.0544 1.5117 C 0 0 0 0 0 0 3.6702 -3.5210 0.0745 C 0 0 0 0 0 0 3.1140 -2.1003 0.0229 C 0 0 0 0 0 0 4.0161 -1.0157 -0.0011 C 0 0 0 0 0 0 3.5218 0.3070 -0.0424 C 0 0 0 0 0 0 2.1384 0.5804 -0.0597 N 0 0 0 0 0 0 1.3808 1.7407 -0.0976 C 0 0 0 0 0 0 1.7773 3.0788 -0.1341 C 0 0 0 0 0 0 0.7525 4.0500 -0.1681 C 0 0 0 0 0 0 -0.6098 3.6839 -0.1651 C 0 0 0 0 0 0 -1.0037 2.3304 -0.1278 C 0 0 0 0 0 0 0.0235 1.3914 -0.0948 C 0 0 0 0 0 0 1.3024 -0.4587 -0.0337 C 0 0 0 0 0 0 1.7228 -1.8222 0.0092 C 0 0 0 0 0 0 0.7241 -2.8850 0.0434 C 0 0 0 0 0 0 -0.0768 -3.7138 0.0701 N 0 0 0 0 0 0 4.3984 1.3368 -0.0650 N 0 0 0 0 0 0 5.1353 1.5777 -1.3092 C 0 0 0 0 0 0 5.8697 2.9341 -1.3278 C 0 0 0 0 0 0 5.8725 2.9859 1.1217 C 0 0 0 0 0 0 5.1417 1.6285 1.1643 C 0 0 0 0 0 0 7.4952 4.3795 -0.1153 C 0 0 0 0 0 0 8.6635 4.3403 -1.1137 C 0 0 0 0 0 0 4.4066 -5.8303 2.5981 H 0 0 0 0 0 0 3.7203 -6.1792 1.0179 H 0 0 0 0 0 0 5.3501 -5.5199 1.1462 H 0 0 0 0 0 0 4.4002 -3.3945 2.1112 H 0 0 0 0 0 0 2.7878 -4.0558 1.9827 H 0 0 0 0 0 0 3.0629 -4.1933 -0.5346 H 0 0 0 0 0 0 4.6590 -3.5366 -0.3874 H 0 0 0 0 0 0 5.0802 -1.2082 0.0150 H 0 0 0 0 0 0 2.8122 3.3792 -0.1367 H 0 0 0 0 0 0 1.0108 5.1009 -0.1972 H 0 0 0 0 0 0 -1.3681 4.4569 -0.1918 H 0 0 0 0 0 0 -2.0503 2.0558 -0.1254 H 0 0 0 0 0 0 5.8535 0.7687 -1.4586 H 0 0 0 0 0 0 4.4463 1.5280 -2.1556 H 0 0 0 0 0 0 5.1435 3.7455 -1.4049 H 0 0 0 0 0 0 6.4865 2.9858 -2.2258 H 0 0 0 0 0 0 5.1452 3.7990 1.1650 H 0 0 0 0 0 0 6.4991 3.0824 2.0108 H 0 0 0 0 0 0 4.4572 1.6127 2.0157 H 0 0 0 0 0 0 5.8623 0.8277 1.3428 H 0 0 0 0 0 0 6.8516 5.2379 -0.3183 H 0 0 0 0 0 0 7.9179 4.5461 0.8777 H 0 0 0 0 0 0 9.2716 5.2421 -1.0194 H 0 0 0 0 0 0 9.3260 3.4922 -0.9347 H 0 0 0 0 0 0 8.3313 4.2997 -2.1513 H 0 0 0 0 0 0 6.6968 3.1233 -0.1067 N 0 3 0 0 0 0 7.3592 2.3604 -0.0819 H 0 0 0 0 0 0 0.0323 -0.0106 -0.0533 N 0 3 0 0 0 0 -0.7874 -0.6093 -0.0397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 52 2 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 50 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 50 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03848614 > 146.557 > 5.37502e-05 > 1 > ZINC03848614-1830 $$$$ ZINC03848621 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.9099 -2.9477 4.8985 C 0 0 0 0 0 0 1.3092 -3.1959 3.5293 C 0 0 0 0 0 0 0.8831 -4.4884 3.1736 C 0 0 0 0 0 0 0.3189 -4.7278 1.9048 C 0 0 0 0 0 0 0.1751 -3.6743 0.9715 C 0 0 0 0 0 0 0.6090 -2.3688 1.3371 C 0 0 0 0 0 0 1.1703 -2.1358 2.6145 C 0 0 0 0 0 0 0.4583 -1.3208 0.4018 C 0 0 0 0 0 0 -0.1246 -1.5843 -0.8576 C 0 0 0 0 0 0 -0.5075 -2.9185 -1.1316 C 0 0 0 0 0 0 -0.3735 -3.9112 -0.2412 N 0 0 0 0 0 0 -1.1089 -3.3432 -2.4602 C 0 0 0 0 0 0 -0.2826 -0.4692 -1.8912 C 0 0 0 0 0 0 -1.9163 0.8609 -0.5671 C 0 0 0 0 0 0 -1.8492 1.0534 -3.0327 C 0 0 0 0 0 0 -3.3310 1.2813 -3.2609 C 0 0 0 0 0 0 -4.1164 0.2707 -3.8585 C 0 0 0 0 0 0 -5.4958 0.4732 -4.0557 C 0 0 0 0 0 0 -6.0944 1.6845 -3.6610 C 0 0 0 0 0 0 -5.3134 2.6976 -3.0737 C 0 0 0 0 0 0 -3.9337 2.4989 -2.8753 C 0 0 0 0 0 0 0.8493 -0.0431 0.6984 O 0 0 0 0 0 0 -0.1326 -6.1360 1.5498 C 0 0 0 0 0 0 1.1351 -2.6420 5.6022 H 0 0 0 0 0 0 2.3846 -3.8498 5.2870 H 0 0 0 0 0 0 2.6682 -2.1651 4.8600 H 0 0 0 0 0 0 0.9885 -5.3012 3.8792 H 0 0 0 0 0 0 1.4973 -1.1549 2.9195 H 0 0 0 0 0 0 -1.9761 -2.7368 -2.7169 H 0 0 0 0 0 0 -0.3690 -3.2652 -3.2571 H 0 0 0 0 0 0 -1.4384 -4.3837 -2.4266 H 0 0 0 0 0 0 0.4945 0.2857 -1.7580 H 0 0 0 0 0 0 -0.0957 -0.8912 -2.8792 H 0 0 0 0 0 0 -1.1931 1.6525 -0.3649 H 0 0 0 0 0 0 -2.9122 1.3043 -0.5629 H 0 0 0 0 0 0 -1.8922 0.1608 0.2681 H 0 0 0 0 0 0 -1.3246 2.0036 -2.9129 H 0 0 0 0 0 0 -1.4486 0.5942 -3.9384 H 0 0 0 0 0 0 -3.6778 -0.6627 -4.1823 H 0 0 0 0 0 0 -6.1001 -0.2960 -4.5173 H 0 0 0 0 0 0 -7.1531 1.8410 -3.8176 H 0 0 0 0 0 0 -5.7770 3.6303 -2.7818 H 0 0 0 0 0 0 -3.3512 3.2933 -2.4291 H 0 0 0 0 0 0 1.3829 -0.0080 1.4817 H 0 0 0 0 0 0 -1.1993 -6.1450 1.3236 H 0 0 0 0 0 0 0.4035 -6.4933 0.6699 H 0 0 0 0 0 0 0.0471 -6.8386 2.3636 H 0 0 0 0 0 0 -1.6223 0.1783 -1.8548 N 0 3 1 0 0 0 -2.3065 -0.5596 -1.9384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 28 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 48 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03848621 > 48_S_13_15_14_49 > 3.08824 > 0.000113608 > 1 > 48_S_13_15_14_49 > 48_S_13_15_14_49 > ZINC03848621-1831 $$$$ ZINC03848992 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.2050 1.8460 2.4254 C 0 0 0 0 0 0 0.6708 0.9606 1.5161 C 0 0 0 0 0 0 -1.2764 -0.3020 0.5467 C 0 0 0 0 0 0 -1.0838 -1.5323 1.4496 C 0 0 0 0 0 0 -0.1707 1.4792 -0.7738 C 0 0 0 0 0 0 1.1366 1.7153 -1.5686 C 0 0 0 0 0 0 1.3799 3.1287 -1.7803 N 0 0 0 0 0 0 1.5583 3.7970 -2.9682 C 0 0 0 0 0 0 1.5253 3.3483 -4.2877 C 0 0 0 0 0 0 1.7526 4.3242 -5.2855 C 0 0 0 0 0 0 2.0000 5.6787 -4.9621 C 0 0 0 0 0 0 2.0336 6.1250 -3.6219 C 0 0 0 0 0 0 1.8093 5.1532 -2.6572 C 0 0 0 0 0 0 1.7703 5.2072 -1.3069 N 0 0 0 0 0 0 1.5348 4.0083 -0.7807 C 0 0 0 0 0 0 1.5117 4.0476 0.5165 N 0 0 0 0 0 0 1.7657 5.4201 0.8079 C 0 0 0 0 0 0 1.9282 6.1718 -0.3464 C 0 0 0 0 0 0 1.8315 5.8894 2.2034 C 0 0 0 0 0 0 1.6949 7.2617 2.5024 C 0 0 0 0 0 0 1.7556 7.7160 3.8352 C 0 0 0 0 0 0 1.9579 6.7931 4.8799 C 0 0 0 0 0 0 2.1019 5.4237 4.5917 C 0 0 0 0 0 0 2.0403 4.9758 3.2580 C 0 0 0 0 0 0 2.0174 7.2097 6.1743 O 0 0 0 0 0 0 0.3793 2.2014 3.2748 H 0 0 0 0 0 0 -0.5717 2.7345 1.9105 H 0 0 0 0 0 0 -1.0606 1.3116 2.8374 H 0 0 0 0 0 0 1.0392 0.1150 2.0976 H 0 0 0 0 0 0 1.5684 1.5118 1.2347 H 0 0 0 0 0 0 -2.0377 0.3599 0.9630 H 0 0 0 0 0 0 -1.6778 -0.6547 -0.4050 H 0 0 0 0 0 0 -2.0135 -2.0992 1.5216 H 0 0 0 0 0 0 -0.3238 -2.2101 1.0588 H 0 0 0 0 0 0 -0.8064 -1.2600 2.4685 H 0 0 0 0 0 0 -0.9332 1.1742 -1.4921 H 0 0 0 0 0 0 -0.5614 2.3985 -0.3354 H 0 0 0 0 0 0 2.0081 1.3256 -1.0409 H 0 0 0 0 0 0 1.1037 1.1963 -2.5266 H 0 0 0 0 0 0 1.3398 2.3181 -4.5501 H 0 0 0 0 0 0 1.7387 4.0273 -6.3261 H 0 0 0 0 0 0 2.1699 6.3909 -5.7576 H 0 0 0 0 0 0 2.2237 7.1536 -3.3575 H 0 0 0 0 0 0 2.1370 7.2140 -0.5552 H 0 0 0 0 0 0 1.5350 7.9673 1.7023 H 0 0 0 0 0 0 1.6446 8.7705 4.0408 H 0 0 0 0 0 0 2.2643 4.7184 5.3937 H 0 0 0 0 0 0 2.1625 3.9283 3.0356 H 0 0 0 0 0 0 1.9451 8.1447 6.2969 H 0 0 0 0 0 0 -0.0150 0.4488 0.2899 N 0 3 0 0 0 0 0.6219 -0.2276 -0.1066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 50 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03848992 > 44.5761 > 6.71742e-05 > 1 > ZINC03848992-1832 $$$$ ZINC03848992 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.2257 -0.2576 2.2962 C 0 0 0 0 0 0 0.5617 -0.6998 1.0483 C 0 0 0 0 0 0 -1.3296 -0.8213 -0.5940 C 0 0 0 0 0 0 -1.2729 -2.3433 -0.8071 C 0 0 0 0 0 0 -0.0151 1.2703 -0.4129 C 0 0 0 0 0 0 1.3834 1.9370 -0.3068 C 0 0 0 0 0 0 1.3841 3.3291 -0.7550 N 0 0 0 0 0 0 1.2835 3.7510 -2.0619 C 0 0 0 0 0 0 1.1314 3.0264 -3.2429 C 0 0 0 0 0 0 1.0551 3.7807 -4.4347 C 0 0 0 0 0 0 1.1336 5.1912 -4.4302 C 0 0 0 0 0 0 1.2995 5.9204 -3.2337 C 0 0 0 0 0 0 1.3729 5.1610 -2.0725 C 0 0 0 0 0 0 1.5458 5.5060 -0.7773 N 0 0 0 0 0 0 1.5673 4.4310 0.0087 C 0 0 0 0 0 0 1.8709 6.2280 1.2158 C 0 0 0 0 0 0 1.7300 6.6738 -0.1009 C 0 0 0 0 0 0 2.1122 7.0508 2.4132 C 0 0 0 0 0 0 2.8423 8.2593 2.3263 C 0 0 0 0 0 0 3.0838 9.0439 3.4717 C 0 0 0 0 0 0 2.5938 8.6275 4.7231 C 0 0 0 0 0 0 1.8639 7.4312 4.8241 C 0 0 0 0 0 0 1.6250 6.6486 3.6787 C 0 0 0 0 0 0 2.8144 9.3654 5.8449 O 0 0 0 0 0 0 0.2511 -0.6473 3.1976 H 0 0 0 0 0 0 -0.2688 0.8253 2.4075 H 0 0 0 0 0 0 -1.2466 -0.6412 2.2998 H 0 0 0 0 0 0 0.6334 -1.7880 1.0399 H 0 0 0 0 0 0 1.5959 -0.3670 1.1400 H 0 0 0 0 0 0 -2.0804 -0.5748 0.1584 H 0 0 0 0 0 0 -1.6910 -0.3813 -1.5255 H 0 0 0 0 0 0 -2.2302 -2.7074 -1.1851 H 0 0 0 0 0 0 -0.5146 -2.6295 -1.5373 H 0 0 0 0 0 0 -1.0830 -2.8909 0.1165 H 0 0 0 0 0 0 -0.4306 1.4925 -1.3971 H 0 0 0 0 0 0 -0.7046 1.7235 0.3013 H 0 0 0 0 0 0 1.7537 1.9029 0.7187 H 0 0 0 0 0 0 2.1107 1.3968 -0.9164 H 0 0 0 0 0 0 1.0818 1.9489 -3.2759 H 0 0 0 0 0 0 0.9389 3.2693 -5.3816 H 0 0 0 0 0 0 1.0730 5.7252 -5.3698 H 0 0 0 0 0 0 1.3688 6.9989 -3.2401 H 0 0 0 0 0 0 1.7499 7.6594 -0.5550 H 0 0 0 0 0 0 3.2398 8.5997 1.3812 H 0 0 0 0 0 0 3.6478 9.9622 3.3829 H 0 0 0 0 0 0 1.4841 7.1214 5.7884 H 0 0 0 0 0 0 1.0454 5.7461 3.7964 H 0 0 0 0 0 0 3.2936 10.1722 5.7215 H 0 0 0 0 0 0 -0.0084 -0.2170 -0.2470 N 0 3 0 0 0 0 0.6173 -0.5714 -0.9599 H 0 0 0 0 0 0 1.7713 4.8358 1.2659 N 0 3 0 0 0 0 1.8813 4.2744 2.0996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 51 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 16 51 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03848992 > 155.317 > 9.75259e-05 > 1 > ZINC03848992-1833 $$$$ ZINC03849404 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.5841 14.8572 -0.4218 C 0 0 0 0 0 0 -0.7722 13.6089 -0.5256 C 0 0 0 0 0 0 -1.2338 12.3959 -0.2195 N 0 0 0 0 0 0 -0.1622 11.5547 -0.4475 C 0 0 0 0 0 0 0.9092 12.2726 -0.8953 C 0 0 0 0 0 0 0.5109 13.6037 -0.9486 N 0 0 0 0 0 0 1.3030 14.7458 -1.3676 C 0 0 0 0 0 0 2.2194 11.6723 -1.2782 C 0 0 0 0 0 0 2.2706 10.2002 -0.7956 C 0 0 0 0 0 0 -0.1602 10.0722 -0.2495 C 0 0 0 0 0 0 1.0267 8.0169 -1.0812 C 0 0 0 0 0 0 1.1051 7.3193 0.2981 C 0 0 1 0 0 0 0.2296 7.5600 0.9033 H 0 0 0 0 0 0 1.1426 5.8120 0.1296 C 0 0 0 0 0 0 2.3487 5.1569 -0.2062 C 0 0 0 0 0 0 2.3756 3.7593 -0.3742 C 0 0 0 0 0 0 1.1979 3.0040 -0.2084 C 0 0 0 0 0 0 1.2205 1.6041 -0.3761 C 0 0 0 0 0 0 0.0406 0.8540 -0.2073 C 0 0 0 0 0 0 -1.1643 1.5001 0.1300 C 0 0 0 0 0 0 -1.1927 2.8982 0.2990 C 0 0 0 0 0 0 -0.0141 3.6547 0.1304 C 0 0 0 0 0 0 -0.0368 5.0543 0.2981 C 0 0 0 0 0 0 2.2426 7.7871 0.9845 O 0 0 0 0 0 0 -1.7232 15.3000 -1.4080 H 0 0 0 0 0 0 -2.5653 14.6365 -0.0006 H 0 0 0 0 0 0 -1.0863 15.5796 0.2251 H 0 0 0 0 0 0 0.7615 15.3155 -2.1237 H 0 0 0 0 0 0 1.4986 15.3909 -0.5104 H 0 0 0 0 0 0 2.2539 14.4244 -1.7913 H 0 0 0 0 0 0 3.0450 12.2404 -0.8460 H 0 0 0 0 0 0 2.3378 11.7227 -2.3617 H 0 0 0 0 0 0 2.4827 10.1933 0.2747 H 0 0 0 0 0 0 3.0992 9.6817 -1.2805 H 0 0 0 0 0 0 -1.1104 9.6420 -0.5695 H 0 0 0 0 0 0 -0.0378 9.8471 0.8107 H 0 0 0 0 0 0 1.8693 7.7083 -1.7027 H 0 0 0 0 0 0 0.1358 7.6575 -1.5995 H 0 0 0 0 0 0 3.2637 5.7178 -0.3360 H 0 0 0 0 0 0 3.3037 3.2667 -0.6288 H 0 0 0 0 0 0 2.1397 1.0971 -0.6328 H 0 0 0 0 0 0 0.0602 -0.2192 -0.3349 H 0 0 0 0 0 0 -2.0673 0.9206 0.2609 H 0 0 0 0 0 0 -2.1241 3.3791 0.5602 H 0 0 0 0 0 0 -0.9673 5.5373 0.5598 H 0 0 0 0 0 0 2.3733 7.2338 1.7477 H 0 0 0 0 0 0 0.9655 9.5051 -1.0465 N 0 3 2 0 0 0 0.7361 9.7765 -1.9910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 47 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03849404 > 12_R_24_11_14_13 > 47_R_11_10_9_48 > 14.4789 > 6.5402e-05 > 1 > 12_R_24_11_14_13 > 47_R_11_10_9_48 > 12_R_24_11_14_13 > 47_R_11_10_9_48 > ZINC03849404-1834 $$$$ ZINC03849404 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.2210 15.1099 -0.0841 C 0 0 0 0 0 0 -0.5724 13.7900 -0.3623 C 0 0 0 0 0 0 -0.2058 11.5971 -0.4891 C 0 0 0 0 0 0 0.8863 12.2368 -0.9956 C 0 0 0 0 0 0 0.6308 13.5815 -0.9245 N 0 0 0 0 0 0 1.4979 14.6850 -1.3635 C 0 0 0 0 0 0 2.0946 11.5568 -1.5451 C 0 0 0 0 0 0 2.0832 10.0752 -1.0801 C 0 0 0 0 0 0 -0.3392 10.1054 -0.3888 C 0 0 0 0 0 0 0.7342 7.9503 -1.1905 C 0 0 0 0 0 0 0.6626 7.3155 0.2196 C 0 0 1 0 0 0 -0.3277 7.4623 0.6553 H 0 0 0 0 0 0 0.9045 5.8217 0.1505 C 0 0 0 0 0 0 2.2209 5.3102 0.0937 C 0 0 0 0 0 0 2.4404 3.9218 0.0149 C 0 0 0 0 0 0 1.3481 3.0326 -0.0078 C 0 0 0 0 0 0 1.5651 1.6417 -0.0870 C 0 0 0 0 0 0 0.4697 0.7570 -0.1068 C 0 0 0 0 0 0 -0.8443 1.2591 -0.0467 C 0 0 0 0 0 0 -1.0671 2.6475 0.0328 C 0 0 0 0 0 0 0.0263 3.5388 0.0518 C 0 0 0 0 0 0 -0.1901 4.9296 0.1310 C 0 0 0 0 0 0 1.5889 7.9690 1.0551 O 0 0 0 0 0 0 -1.4283 15.6080 -1.0323 H 0 0 0 0 0 0 -2.1512 14.9564 0.4638 H 0 0 0 0 0 0 -0.5404 15.7194 0.5123 H 0 0 0 0 0 0 0.9310 15.3736 -1.9927 H 0 0 0 0 0 0 1.8747 15.2217 -0.4910 H 0 0 0 0 0 0 2.3419 14.3049 -1.9396 H 0 0 0 0 0 0 2.9997 12.0613 -1.2003 H 0 0 0 0 0 0 2.0815 11.6309 -2.6341 H 0 0 0 0 0 0 2.4019 10.0391 -0.0363 H 0 0 0 0 0 0 2.8423 9.5229 -1.6391 H 0 0 0 0 0 0 -1.3346 9.7962 -0.7141 H 0 0 0 0 0 0 -0.2341 9.8363 0.6641 H 0 0 0 0 0 0 1.6227 7.5870 -1.7115 H 0 0 0 0 0 0 -0.1084 7.5771 -1.7761 H 0 0 0 0 0 0 3.0779 5.9686 0.1116 H 0 0 0 0 0 0 3.4502 3.5364 -0.0254 H 0 0 0 0 0 0 2.5686 1.2423 -0.1308 H 0 0 0 0 0 0 0.6378 -0.3095 -0.1655 H 0 0 0 0 0 0 -1.6813 0.5748 -0.0592 H 0 0 0 0 0 0 -2.0822 3.0135 0.0815 H 0 0 0 0 0 0 -1.2052 5.2959 0.1808 H 0 0 0 0 0 0 1.7464 7.4027 1.8093 H 0 0 0 0 0 0 0.7220 9.4465 -1.2293 N 0 3 2 0 0 0 0.4763 9.6485 -2.1892 H 0 0 0 0 0 0 -1.0863 12.5793 -0.0963 N 0 3 0 0 0 0 -1.9929 12.4516 0.3438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 5 1 0 0 0 2 48 2 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 46 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03849404 > 11_R_23_10_13_12 > 46_R_10_9_8_47 > 97.5618 > 5.39093e-05 > 1 > 11_R_23_10_13_12 > 46_R_10_9_8_47 > 11_R_23_10_13_12 > 46_R_10_9_8_47 > ZINC03849404-1835 $$$$ ZINC03849409 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 10.0245 9.9584 0.8110 C 0 0 0 0 0 0 9.2259 8.7460 1.1575 C 0 0 0 0 0 0 7.9245 8.6157 0.8983 N 0 0 0 0 0 0 7.6024 7.3627 1.3837 C 0 0 0 0 0 0 8.7080 6.7722 1.9211 C 0 0 0 0 0 0 9.7621 7.6654 1.7655 N 0 0 0 0 0 0 11.1435 7.4793 2.1714 C 0 0 0 0 0 0 8.7205 5.4052 2.5085 C 0 0 0 0 0 0 7.2639 4.9329 2.7460 C 0 0 0 0 0 0 6.2460 6.7358 1.3372 C 0 0 0 0 0 0 5.0798 4.5483 1.5906 C 0 0 0 0 0 0 4.6202 4.3034 0.1428 C 0 0 2 0 0 0 4.3231 5.2418 -0.3296 H 0 0 0 0 0 0 3.4361 3.3579 0.0855 C 0 0 0 0 0 0 3.6298 1.9593 0.1381 C 0 0 0 0 0 0 2.5252 1.0871 0.0963 C 0 0 0 0 0 0 1.2182 1.6046 0.0018 C 0 0 0 0 0 0 0.1094 0.7345 -0.0400 C 0 0 0 0 0 0 -1.1947 1.2574 -0.1360 C 0 0 0 0 0 0 -1.3944 2.6503 -0.1909 C 0 0 0 0 0 0 -0.2905 3.5242 -0.1496 C 0 0 0 0 0 0 1.0179 3.0061 -0.0528 C 0 0 0 0 0 0 2.1265 3.8760 -0.0109 C 0 0 0 0 0 0 5.7500 3.8142 -0.5533 O 0 0 0 0 0 0 10.7817 9.7110 0.0671 H 0 0 0 0 0 0 9.3768 10.7333 0.4000 H 0 0 0 0 0 0 10.5153 10.3553 1.6996 H 0 0 0 0 0 0 11.8099 7.7222 1.3430 H 0 0 0 0 0 0 11.3702 8.1348 3.0129 H 0 0 0 0 0 0 11.3244 6.4467 2.4681 H 0 0 0 0 0 0 9.2330 4.7250 1.8262 H 0 0 0 0 0 0 9.2808 5.3922 3.4448 H 0 0 0 0 0 0 6.8629 5.4111 3.6419 H 0 0 0 0 0 0 7.2705 3.8593 2.9417 H 0 0 0 0 0 0 5.7836 6.9216 0.3674 H 0 0 0 0 0 0 5.6036 7.1920 2.0917 H 0 0 0 0 0 0 4.3222 5.0813 2.1679 H 0 0 0 0 0 0 5.2061 3.5773 2.0732 H 0 0 0 0 0 0 4.6238 1.5406 0.2103 H 0 0 0 0 0 0 2.6829 0.0183 0.1351 H 0 0 0 0 0 0 0.2503 -0.3362 -0.0006 H 0 0 0 0 0 0 -2.0434 0.5888 -0.1693 H 0 0 0 0 0 0 -2.3968 3.0476 -0.2666 H 0 0 0 0 0 0 -0.4596 4.5902 -0.1951 H 0 0 0 0 0 0 1.9601 4.9428 -0.0565 H 0 0 0 0 0 0 5.4562 3.5068 -1.4065 H 0 0 0 0 0 0 6.3745 5.2692 1.5886 N 0 3 2 0 0 0 6.8241 4.8881 0.7598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 47 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03849409 > 12_S_24_11_14_13 > 47_R_11_10_9_48 > 8.97654 > 5.75494e-05 > 1 > 12_S_24_11_14_13 > 47_R_11_10_9_48 > 12_S_24_11_14_13 > 47_R_11_10_9_48 > ZINC03849409-1836 $$$$ ZINC03849409 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 10.2911 9.9201 0.8663 C 0 0 0 0 0 0 9.4109 8.7476 1.1668 C 0 0 0 0 0 0 7.6280 7.4199 1.3045 C 0 0 0 0 0 0 8.6811 6.7719 1.8772 C 0 0 0 0 0 0 9.7682 7.5998 1.7684 N 0 0 0 0 0 0 11.1432 7.3417 2.2214 C 0 0 0 0 0 0 8.6227 5.4025 2.4621 C 0 0 0 0 0 0 7.1365 5.0240 2.7039 C 0 0 0 0 0 0 6.2410 6.8565 1.2035 C 0 0 0 0 0 0 4.9132 4.7558 1.5741 C 0 0 0 0 0 0 4.4763 4.4515 0.1290 C 0 0 2 0 0 0 4.1182 5.3588 -0.3626 H 0 0 0 0 0 0 3.3599 3.4296 0.0833 C 0 0 0 0 0 0 3.6482 2.0469 0.1374 C 0 0 0 0 0 0 2.6040 1.1030 0.1084 C 0 0 0 0 0 0 1.2645 1.5310 0.0254 C 0 0 0 0 0 0 0.2171 0.5875 -0.0036 C 0 0 0 0 0 0 -1.1201 1.0207 -0.0889 C 0 0 0 0 0 0 -1.4141 2.3964 -0.1464 C 0 0 0 0 0 0 -0.3719 3.3434 -0.1181 C 0 0 0 0 0 0 0.9696 2.9154 -0.0315 C 0 0 0 0 0 0 2.0172 3.8582 -0.0027 C 0 0 0 0 0 0 5.6502 4.0379 -0.5491 O 0 0 0 0 0 0 11.0416 9.6192 0.1339 H 0 0 0 0 0 0 9.6922 10.7389 0.4666 H 0 0 0 0 0 0 10.7812 10.2396 1.7872 H 0 0 0 0 0 0 11.8455 7.5561 1.4138 H 0 0 0 0 0 0 11.3714 7.9806 3.0763 H 0 0 0 0 0 0 11.2619 6.2982 2.5141 H 0 0 0 0 0 0 9.0985 4.7030 1.7719 H 0 0 0 0 0 0 9.1877 5.3659 3.3958 H 0 0 0 0 0 0 6.7720 5.5262 3.6035 H 0 0 0 0 0 0 7.0847 3.9527 2.9149 H 0 0 0 0 0 0 5.8572 7.0109 0.1930 H 0 0 0 0 0 0 5.5918 7.4007 1.8929 H 0 0 0 0 0 0 4.1712 5.3534 2.1074 H 0 0 0 0 0 0 4.9794 3.8060 2.1096 H 0 0 0 0 0 0 4.6656 1.6879 0.2005 H 0 0 0 0 0 0 2.8304 0.0460 0.1473 H 0 0 0 0 0 0 0.4283 -0.4718 0.0370 H 0 0 0 0 0 0 -1.9222 0.2959 -0.1130 H 0 0 0 0 0 0 -2.4426 2.7230 -0.2148 H 0 0 0 0 0 0 -0.6170 4.3943 -0.1664 H 0 0 0 0 0 0 1.7728 4.9095 -0.0518 H 0 0 0 0 0 0 5.3743 3.5973 -1.3540 H 0 0 0 0 0 0 6.2544 5.3932 1.5449 N 0 3 2 0 0 0 6.6200 4.9045 0.7220 H 0 0 0 0 0 0 8.1044 8.6397 0.8807 N 0 3 0 0 0 0 7.5804 9.3769 0.4186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 5 1 0 0 0 2 48 2 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 46 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03849409 > 11_S_23_10_13_12 > 46_R_10_9_8_47 > 90.8256 > 7.42792e-05 > 1 > 11_S_23_10_13_12 > 46_R_10_9_8_47 > 11_S_23_10_13_12 > 46_R_10_9_8_47 > ZINC03849409-1837 $$$$ ZINC03849412 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.1830 2.2444 4.0492 C 0 0 0 0 0 0 -7.5206 1.1249 3.2724 C 0 0 0 0 0 0 -8.2011 -0.0937 3.0743 C 0 0 0 0 0 0 -7.5930 -1.1312 2.3424 C 0 0 0 0 0 0 -6.3012 -0.9547 1.8101 C 0 0 0 0 0 0 -5.6090 0.2583 2.0097 C 0 0 0 0 0 0 -6.2278 1.2997 2.7360 C 0 0 0 0 0 0 -4.2678 0.4222 1.4552 C 0 0 0 0 0 0 -3.9820 0.1153 0.1849 N 0 0 0 0 0 0 -2.6421 0.4026 0.0317 C 0 0 0 0 0 0 -2.1342 0.8766 1.2038 C 0 0 0 0 0 0 -3.1782 0.8794 2.1233 N 0 0 0 0 0 0 -3.0964 1.2860 3.5160 C 0 0 0 0 0 0 -0.7234 1.3255 1.3851 C 0 0 0 0 0 0 0.1191 0.8812 0.1617 C 0 0 0 0 0 0 -1.8510 0.2375 -1.2269 C 0 0 0 0 0 0 0.2020 1.1592 -2.3504 C 0 0 0 0 0 0 0.6894 -0.2022 -2.9014 C 0 0 1 0 0 0 -0.1574 -0.8381 -3.1647 H 0 0 0 0 0 0 1.5160 -0.0023 -4.1579 C 0 0 0 0 0 0 2.8720 0.3871 -4.0709 C 0 0 0 0 0 0 3.6309 0.5809 -5.2412 C 0 0 0 0 0 0 3.0403 0.3870 -6.5039 C 0 0 0 0 0 0 1.6908 -0.0021 -6.5971 C 0 0 0 0 0 0 0.9298 -0.1964 -5.4280 C 0 0 0 0 0 0 1.4280 -0.8638 -1.9010 O 0 0 0 0 0 0 -8.7847 2.8615 3.3813 H 0 0 0 0 0 0 -8.8361 1.8447 4.8258 H 0 0 0 0 0 0 -7.4413 2.8816 4.5314 H 0 0 0 0 0 0 -9.1943 -0.2363 3.4771 H 0 0 0 0 0 0 -8.1198 -2.0621 2.1875 H 0 0 0 0 0 0 -5.8388 -1.7513 1.2453 H 0 0 0 0 0 0 -5.7138 2.2390 2.8743 H 0 0 0 0 0 0 -3.3640 2.3385 3.6101 H 0 0 0 0 0 0 -3.7786 0.6891 4.1230 H 0 0 0 0 0 0 -2.0874 1.1389 3.8995 H 0 0 0 0 0 0 -0.2995 0.9125 2.3019 H 0 0 0 0 0 0 -0.6997 2.4112 1.4908 H 0 0 0 0 0 0 0.3551 -0.1786 0.2703 H 0 0 0 0 0 0 1.0720 1.4129 0.1574 H 0 0 0 0 0 0 -2.4459 0.5273 -2.0944 H 0 0 0 0 0 0 -1.5793 -0.8116 -1.3505 H 0 0 0 0 0 0 -0.3844 1.6549 -3.1262 H 0 0 0 0 0 0 1.0560 1.8141 -2.1681 H 0 0 0 0 0 0 3.3425 0.5374 -3.1092 H 0 0 0 0 0 0 4.6692 0.8754 -5.1737 H 0 0 0 0 0 0 3.6244 0.5329 -7.4022 H 0 0 0 0 0 0 1.2429 -0.1545 -7.5696 H 0 0 0 0 0 0 -0.1032 -0.4997 -5.5237 H 0 0 0 0 0 0 1.8684 -1.6047 -2.3046 H 0 0 0 0 0 0 -0.6336 1.0923 -1.1184 N 0 3 2 0 0 0 -1.0133 2.0216 -1.0146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 51 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03849412 > 18_R_26_17_20_19 > 51_R_17_16_15_52 > 29.6433 > 6.0857e-05 > 1 > 18_R_26_17_20_19 > 51_R_17_16_15_52 > 18_R_26_17_20_19 > 51_R_17_16_15_52 > ZINC03849412-1838 $$$$ ZINC03849412 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.2263 2.1653 4.1079 C 0 0 0 0 0 0 -7.5122 1.0428 3.3809 C 0 0 0 0 0 0 -8.1085 -0.2304 3.3004 C 0 0 0 0 0 0 -7.4480 -1.2752 2.6295 C 0 0 0 0 0 0 -6.1921 -1.0483 2.0350 C 0 0 0 0 0 0 -5.5821 0.2239 2.1061 C 0 0 0 0 0 0 -6.2555 1.2654 2.7823 C 0 0 0 0 0 0 -4.2784 0.4595 1.4673 C 0 0 0 0 0 0 -2.7255 0.5905 -0.0965 C 0 0 0 0 0 0 -2.1713 0.9890 1.0891 C 0 0 0 0 0 0 -3.1535 0.9121 2.0451 N 0 0 0 0 0 0 -3.0495 1.2404 3.4760 C 0 0 0 0 0 0 -0.7619 1.4496 1.2559 C 0 0 0 0 0 0 0.0525 1.0227 0.0042 C 0 0 0 0 0 0 -1.9824 0.5375 -1.3998 C 0 0 0 0 0 0 0.1773 1.2924 -2.4971 C 0 0 0 0 0 0 0.4007 -0.0924 -3.1517 C 0 0 1 0 0 0 -0.5171 -0.4429 -3.6279 H 0 0 0 0 0 0 1.4619 -0.0141 -4.2300 C 0 0 0 0 0 0 2.8338 -0.0553 -3.8904 C 0 0 0 0 0 0 3.8154 0.0287 -4.8964 C 0 0 0 0 0 0 3.4335 0.1540 -6.2449 C 0 0 0 0 0 0 2.0697 0.1936 -6.5893 C 0 0 0 0 0 0 1.0853 0.1099 -5.5858 C 0 0 0 0 0 0 0.7305 -1.0190 -2.1438 O 0 0 0 0 0 0 -8.9357 2.6582 3.4424 H 0 0 0 0 0 0 -8.7788 1.7805 4.9664 H 0 0 0 0 0 0 -7.5228 2.9132 4.4749 H 0 0 0 0 0 0 -9.0725 -0.4120 3.7574 H 0 0 0 0 0 0 -7.9087 -2.2527 2.5803 H 0 0 0 0 0 0 -5.6990 -1.8713 1.5389 H 0 0 0 0 0 0 -5.8083 2.2472 2.8455 H 0 0 0 0 0 0 -3.4501 2.2399 3.6515 H 0 0 0 0 0 0 -3.6151 0.5177 4.0677 H 0 0 0 0 0 0 -2.0095 1.2093 3.8009 H 0 0 0 0 0 0 -0.3267 1.0175 2.1593 H 0 0 0 0 0 0 -0.7536 2.5336 1.3841 H 0 0 0 0 0 0 0.2765 -0.0430 0.0860 H 0 0 0 0 0 0 1.0208 1.5288 0.0227 H 0 0 0 0 0 0 -2.5992 0.9528 -2.1995 H 0 0 0 0 0 0 -1.8013 -0.5139 -1.6317 H 0 0 0 0 0 0 -0.2617 1.9562 -3.2446 H 0 0 0 0 0 0 1.1421 1.7422 -2.2524 H 0 0 0 0 0 0 3.1530 -0.1546 -2.8625 H 0 0 0 0 0 0 4.8659 -0.0070 -4.6399 H 0 0 0 0 0 0 4.1885 0.2142 -7.0176 H 0 0 0 0 0 0 1.7844 0.2835 -7.6290 H 0 0 0 0 0 0 0.0460 0.1362 -5.8806 H 0 0 0 0 0 0 1.1483 -1.7673 -2.5679 H 0 0 0 0 0 0 -0.6901 1.3003 -1.2771 N 0 3 2 0 0 0 -0.9511 2.2733 -1.1900 H 0 0 0 0 0 0 -4.0333 0.2529 0.1705 N 0 3 0 0 0 0 -4.7431 -0.0916 -0.4686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 11 1 0 0 0 8 52 2 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03849412 > 17_R_25_16_19_18 > 50_R_16_15_14_51 > 102.577 > 4.85024e-05 > 1 > 17_R_25_16_19_18 > 50_R_16_15_14_51 > 17_R_25_16_19_18 > 50_R_16_15_14_51 > ZINC03849412-1839 $$$$ ZINC03849414 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.7149 -1.0159 0.4807 C 0 0 0 0 0 0 0.2438 -0.1026 -0.2557 C 0 0 0 0 0 0 1.1103 -0.6306 -1.2342 C 0 0 0 0 0 0 1.9938 0.2186 -1.9272 C 0 0 0 0 0 0 2.0166 1.5975 -1.6414 C 0 0 0 0 0 0 1.1574 2.1339 -0.6575 C 0 0 0 0 0 0 0.2671 1.2791 0.0268 C 0 0 0 0 0 0 1.1722 3.5606 -0.3452 C 0 0 0 0 0 0 0.0503 4.2851 -0.2696 N 0 0 0 0 0 0 0.4623 5.5681 0.0265 C 0 0 0 0 0 0 1.8181 5.6017 0.1384 C 0 0 0 0 0 0 2.2747 4.3069 -0.0817 N 0 0 0 0 0 0 3.6567 3.8626 -0.0226 C 0 0 0 0 0 0 2.5967 6.8211 0.4855 C 0 0 0 0 0 0 1.6953 8.0709 0.3209 C 0 0 0 0 0 0 -0.4327 6.7533 0.1993 C 0 0 0 0 0 0 -0.4623 9.0872 1.0728 C 0 0 0 0 0 0 -1.4028 8.9231 2.2792 C 0 0 2 0 0 0 -2.2044 8.2189 2.0479 H 0 0 0 0 0 0 -2.0411 10.2410 2.6734 C 0 0 0 0 0 0 -1.3424 11.1641 3.4842 C 0 0 0 0 0 0 -1.9387 12.3896 3.8385 C 0 0 0 0 0 0 -3.2347 12.6996 3.3853 C 0 0 0 0 0 0 -3.9356 11.7838 2.5783 C 0 0 0 0 0 0 -3.3413 10.5575 2.2226 C 0 0 0 0 0 0 -0.6228 8.3572 3.3146 O 0 0 0 0 0 0 -1.6446 -1.1161 -0.0799 H 0 0 0 0 0 0 -0.2839 -2.0093 0.6094 H 0 0 0 0 0 0 -0.9507 -0.6223 1.4698 H 0 0 0 0 0 0 1.0962 -1.6875 -1.4619 H 0 0 0 0 0 0 2.6502 -0.1898 -2.6823 H 0 0 0 0 0 0 2.6886 2.2416 -2.1882 H 0 0 0 0 0 0 -0.3998 1.6924 0.7698 H 0 0 0 0 0 0 4.0989 3.8989 -1.0183 H 0 0 0 0 0 0 4.2335 4.4998 0.6473 H 0 0 0 0 0 0 3.7077 2.8399 0.3536 H 0 0 0 0 0 0 2.9498 6.7421 1.5150 H 0 0 0 0 0 0 3.4837 6.9050 -0.1447 H 0 0 0 0 0 0 2.1836 8.9215 0.7994 H 0 0 0 0 0 0 1.6007 8.3203 -0.7379 H 0 0 0 0 0 0 -0.7860 7.0926 -0.7756 H 0 0 0 0 0 0 -1.3126 6.4740 0.7795 H 0 0 0 0 0 0 0.2153 9.9167 1.2837 H 0 0 0 0 0 0 -1.0109 9.3614 0.1699 H 0 0 0 0 0 0 -0.3468 10.9431 3.8429 H 0 0 0 0 0 0 -1.4051 13.0945 4.4612 H 0 0 0 0 0 0 -3.6933 13.6396 3.6601 H 0 0 0 0 0 0 -4.9328 12.0248 2.2362 H 0 0 0 0 0 0 -3.8995 9.8676 1.6056 H 0 0 0 0 0 0 -1.1323 8.4017 4.1191 H 0 0 0 0 0 0 0.3242 7.8459 0.8811 N 0 3 2 0 0 0 0.4524 7.5330 1.8404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 51 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03849414 > 18_S_26_17_20_19 > 51_R_17_16_15_52 > 24.0614 > 0.000108912 > 1 > 18_S_26_17_20_19 > 51_R_17_16_15_52 > 18_S_26_17_20_19 > 51_R_17_16_15_52 > ZINC03849414-1840 $$$$ ZINC03849414 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.3939 -1.2261 0.5164 C 0 0 0 0 0 0 0.4288 -0.2258 -0.2719 C 0 0 0 0 0 0 1.2254 -0.6686 -1.3455 C 0 0 0 0 0 0 1.9979 0.2525 -2.0751 C 0 0 0 0 0 0 1.9728 1.6181 -1.7346 C 0 0 0 0 0 0 1.1767 2.0784 -0.6627 C 0 0 0 0 0 0 0.4042 1.1438 0.0628 C 0 0 0 0 0 0 1.1326 3.5074 -0.3180 C 0 0 0 0 0 0 0.3303 5.5292 0.0629 C 0 0 0 0 0 0 1.6870 5.5706 0.2266 C 0 0 0 0 0 0 2.1654 4.3045 0.0007 N 0 0 0 0 0 0 3.5590 3.8410 0.0884 C 0 0 0 0 0 0 2.4596 6.7824 0.6199 C 0 0 0 0 0 0 1.5775 8.0382 0.3831 C 0 0 0 0 0 0 -0.5765 6.7141 0.2242 C 0 0 0 0 0 0 -0.6102 9.1095 0.9821 C 0 0 0 0 0 0 -1.5600 8.9977 2.1890 C 0 0 2 0 0 0 -2.4340 8.3940 1.9347 H 0 0 0 0 0 0 -2.0531 10.3552 2.6441 C 0 0 0 0 0 0 -1.2674 11.1533 3.5070 C 0 0 0 0 0 0 -1.7293 12.4186 3.9170 C 0 0 0 0 0 0 -2.9758 12.8932 3.4686 C 0 0 0 0 0 0 -3.7627 12.1026 2.6108 C 0 0 0 0 0 0 -3.3039 10.8367 2.1986 C 0 0 0 0 0 0 -0.8358 8.2959 3.1853 O 0 0 0 0 0 0 -1.3471 -1.4102 0.0196 H 0 0 0 0 0 0 0.1325 -2.1781 0.5996 H 0 0 0 0 0 0 -0.5950 -0.8702 1.5272 H 0 0 0 0 0 0 1.2518 -1.7173 -1.6113 H 0 0 0 0 0 0 2.6109 -0.0943 -2.8961 H 0 0 0 0 0 0 2.5723 2.3099 -2.3087 H 0 0 0 0 0 0 -0.2030 1.4672 0.8956 H 0 0 0 0 0 0 4.0047 3.8332 -0.9074 H 0 0 0 0 0 0 4.1368 4.5010 0.7362 H 0 0 0 0 0 0 3.5936 2.8329 0.5065 H 0 0 0 0 0 0 2.7427 6.6953 1.6707 H 0 0 0 0 0 0 3.3853 6.8431 0.0436 H 0 0 0 0 0 0 2.0540 8.8903 0.8746 H 0 0 0 0 0 0 1.5585 8.2777 -0.6831 H 0 0 0 0 0 0 -0.9415 7.0116 -0.7615 H 0 0 0 0 0 0 -1.4419 6.4321 0.8274 H 0 0 0 0 0 0 0.0753 9.9384 1.1724 H 0 0 0 0 0 0 -1.1447 9.3626 0.0643 H 0 0 0 0 0 0 -0.3075 10.8123 3.8681 H 0 0 0 0 0 0 -1.1325 13.0303 4.5805 H 0 0 0 0 0 0 -3.3316 13.8640 3.7875 H 0 0 0 0 0 0 -4.7226 12.4722 2.2753 H 0 0 0 0 0 0 -3.9320 10.2488 1.5445 H 0 0 0 0 0 0 -1.2822 8.4471 4.0197 H 0 0 0 0 0 0 0.1680 7.8495 0.8686 N 0 3 2 0 0 0 0.2207 7.6344 1.8691 H 0 0 0 0 0 0 0.0119 4.2336 -0.2782 N 0 3 0 0 0 0 -0.8982 3.8400 -0.4965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 11 1 0 0 0 8 52 2 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03849414 > 17_S_25_16_19_18 > 50_R_16_15_14_51 > 95.7059 > 8.61443e-05 > 1 > 17_S_25_16_19_18 > 50_R_16_15_14_51 > 17_S_25_16_19_18 > 50_R_16_15_14_51 > ZINC03849414-1841 $$$$ ZINC03849425 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.1768 1.8893 2.8002 C 0 0 0 0 0 0 -4.0523 1.3370 1.4627 N 0 0 0 0 0 0 -2.8806 1.2211 0.7234 C 0 0 0 0 0 0 -3.2261 0.6899 -0.4828 C 0 0 0 0 0 0 -4.5873 0.4689 -0.5242 N 0 0 0 0 0 0 -5.0395 0.8367 0.6791 C 0 0 0 0 0 0 -6.4531 0.7587 1.0274 C 0 0 0 0 0 0 -7.5335 1.1763 0.2939 C 0 0 0 0 0 0 -8.7790 0.9192 0.9408 C 0 0 0 0 0 0 -8.6295 0.2967 2.1532 C 0 0 0 0 0 0 -6.9509 0.0032 2.5218 S 0 0 0 0 0 0 -2.2595 0.4077 -1.5888 C 0 0 0 0 0 0 -0.4978 1.0654 0.0524 C 0 0 0 0 0 0 -1.4963 1.6330 1.0933 C 0 0 0 0 0 0 -0.0103 1.1590 -2.4273 C 0 0 0 0 0 0 0.4918 -0.2567 -2.7994 C 0 0 1 0 0 0 -0.3333 -0.8810 -3.1460 H 0 0 0 0 0 0 1.5089 -0.1818 -3.9229 C 0 0 0 0 0 0 2.8517 0.1679 -3.6535 C 0 0 0 0 0 0 3.7885 0.2455 -4.7019 C 0 0 0 0 0 0 3.3899 -0.0254 -6.0243 C 0 0 0 0 0 0 2.0545 -0.3755 -6.2987 C 0 0 0 0 0 0 1.1158 -0.4538 -5.2517 C 0 0 0 0 0 0 1.0382 -0.8653 -1.6527 O 0 0 0 0 0 0 -5.1034 2.4587 2.8849 H 0 0 0 0 0 0 -4.1895 1.0805 3.5314 H 0 0 0 0 0 0 -3.3437 2.5561 3.0203 H 0 0 0 0 0 0 -7.4687 1.6500 -0.6747 H 0 0 0 0 0 0 -9.7269 1.1909 0.4974 H 0 0 0 0 0 0 -9.3994 -0.0172 2.8454 H 0 0 0 0 0 0 -2.6973 0.6629 -2.5550 H 0 0 0 0 0 0 -2.0275 -0.6579 -1.6046 H 0 0 0 0 0 0 -0.3384 0.0073 0.2662 H 0 0 0 0 0 0 0.4708 1.5550 0.1652 H 0 0 0 0 0 0 -1.2435 1.2785 2.0942 H 0 0 0 0 0 0 -1.4377 2.7221 1.1229 H 0 0 0 0 0 0 -0.4444 1.6162 -3.3184 H 0 0 0 0 0 0 0.8350 1.7942 -2.1567 H 0 0 0 0 0 0 3.1759 0.3760 -2.6433 H 0 0 0 0 0 0 4.8164 0.5096 -4.4945 H 0 0 0 0 0 0 4.1104 0.0313 -6.8287 H 0 0 0 0 0 0 1.7543 -0.5876 -7.3158 H 0 0 0 0 0 0 0.0971 -0.7292 -5.4854 H 0 0 0 0 0 0 1.4987 -1.6508 -1.9297 H 0 0 0 0 0 0 -1.0298 1.2152 -1.3421 N 0 3 1 0 0 0 -1.3712 2.1647 -1.3589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 45 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03849425 > 16_R_24_15_18_17 > 45_R_15_12_13_46 > 26.8321 > 5.68572e-05 > 1 > 16_R_24_15_18_17 > 45_R_15_12_13_46 > 16_R_24_15_18_17 > 45_R_15_12_13_46 > ZINC03849425-1842 $$$$ ZINC03849425 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.2453 1.9268 2.6778 C 0 0 0 0 0 0 -4.0774 1.4021 1.3144 N 0 0 0 0 0 0 -2.9503 1.3835 0.5285 C 0 0 0 0 0 0 -3.2957 0.8047 -0.6664 C 0 0 0 0 0 0 -5.0674 0.8182 0.6266 C 0 0 0 0 0 0 -6.4314 0.6219 1.0864 C 0 0 0 0 0 0 -7.4618 1.5234 1.1716 C 0 0 0 0 0 0 -8.6570 0.9434 1.6912 C 0 0 0 0 0 0 -8.5136 -0.3852 1.9972 C 0 0 0 0 0 0 -6.9020 -0.9553 1.6619 S 0 0 0 0 0 0 -2.3492 0.5935 -1.8105 C 0 0 0 0 0 0 -0.5796 1.3491 -0.1808 C 0 0 0 0 0 0 -1.5931 1.9129 0.8564 C 0 0 0 0 0 0 -0.0523 1.2464 -2.6472 C 0 0 0 0 0 0 0.3321 -0.2119 -2.9968 C 0 0 1 0 0 0 -0.4941 -0.7167 -3.5012 H 0 0 0 0 0 0 1.5177 -0.2427 -3.9402 C 0 0 0 0 0 0 2.8347 -0.1114 -3.4428 C 0 0 0 0 0 0 3.9310 -0.1301 -4.3263 C 0 0 0 0 0 0 3.7189 -0.2799 -5.7093 C 0 0 0 0 0 0 2.4106 -0.4128 -6.2102 C 0 0 0 0 0 0 1.3121 -0.3945 -5.3294 C 0 0 0 0 0 0 0.5882 -0.9106 -1.8008 O 0 0 0 0 0 0 -5.0215 2.6943 2.6813 H 0 0 0 0 0 0 -4.5443 1.1161 3.3453 H 0 0 0 0 0 0 -3.3154 2.3632 3.0420 H 0 0 0 0 0 0 -7.4091 2.5658 0.8905 H 0 0 0 0 0 0 -9.5680 1.5122 1.8266 H 0 0 0 0 0 0 -9.2562 -1.0589 2.4103 H 0 0 0 0 0 0 -2.8294 0.8729 -2.7501 H 0 0 0 0 0 0 -2.1192 -0.4721 -1.8569 H 0 0 0 0 0 0 -0.3596 0.3152 0.0927 H 0 0 0 0 0 0 0.3679 1.8851 -0.0859 H 0 0 0 0 0 0 -1.3096 1.6175 1.8700 H 0 0 0 0 0 0 -1.6190 3.0048 0.8435 H 0 0 0 0 0 0 -0.3965 1.7362 -3.5605 H 0 0 0 0 0 0 0.8406 1.7996 -2.3481 H 0 0 0 0 0 0 3.0235 0.0010 -2.3846 H 0 0 0 0 0 0 4.9399 -0.0344 -3.9478 H 0 0 0 0 0 0 4.5621 -0.2985 -6.3870 H 0 0 0 0 0 0 2.2562 -0.5341 -7.2741 H 0 0 0 0 0 0 0.3190 -0.5052 -5.7410 H 0 0 0 0 0 0 1.0712 -1.7023 -2.0312 H 0 0 0 0 0 0 -1.1040 1.4077 -1.5945 N 0 3 1 0 0 0 -1.3878 2.3709 -1.7124 H 0 0 0 0 0 0 -4.6252 0.4581 -0.5780 N 0 3 0 0 0 0 -5.2068 -0.0086 -1.2672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 11 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 46 2 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 44 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 M CHG 2 44 1 46 1 M END > ZINC03849425 > 15_R_23_14_17_16 > 44_R_14_11_12_45 > 107.628 > 7.12873e-05 > 1 > 15_R_23_14_17_16 > 44_R_14_11_12_45 > 15_R_23_14_17_16 > 44_R_14_11_12_45 > ZINC03849425-1843 $$$$ ZINC03849426 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.3224 3.6676 0.9549 C 0 0 0 0 0 0 1.0565 2.2803 0.6163 N 0 0 0 0 0 0 -0.1904 1.7036 0.3986 C 0 0 0 0 0 0 0.0275 0.3939 0.0977 C 0 0 0 0 0 0 1.3818 0.1295 0.1100 N 0 0 0 0 0 0 1.9615 1.2846 0.4506 C 0 0 0 0 0 0 3.4089 1.4181 0.5587 C 0 0 0 0 0 0 4.3682 1.0277 -0.3395 C 0 0 0 0 0 0 5.6950 1.2971 0.1108 C 0 0 0 0 0 0 5.7271 1.8770 1.3528 C 0 0 0 0 0 0 4.1236 2.0957 2.0014 S 0 0 0 0 0 0 -1.0504 -0.5982 -0.1998 C 0 0 0 0 0 0 -2.5939 1.3718 -0.1201 C 0 0 0 0 0 0 -1.5404 2.3218 0.5041 C 0 0 0 0 0 0 -3.5083 -0.9525 0.0093 C 0 0 0 0 0 0 -3.5460 -2.0675 1.0686 C 0 0 2 0 0 0 -2.7167 -2.7627 0.9239 H 0 0 0 0 0 0 -4.8362 -2.8614 0.9986 C 0 0 0 0 0 0 -6.0106 -2.3809 1.6211 C 0 0 0 0 0 0 -7.2069 -3.1197 1.5438 C 0 0 0 0 0 0 -7.2368 -4.3411 0.8451 C 0 0 0 0 0 0 -6.0701 -4.8251 0.2239 C 0 0 0 0 0 0 -4.8725 -4.0879 0.2997 C 0 0 0 0 0 0 -3.3574 -1.4319 2.3180 O 0 0 0 0 0 0 1.4595 3.7627 2.0323 H 0 0 0 0 0 0 2.2284 4.0076 0.4513 H 0 0 0 0 0 0 0.4981 4.3072 0.6422 H 0 0 0 0 0 0 4.1605 0.5625 -1.2921 H 0 0 0 0 0 0 6.5662 1.0544 -0.4818 H 0 0 0 0 0 0 6.5912 2.1785 1.9298 H 0 0 0 0 0 0 -1.0879 -0.7915 -1.2730 H 0 0 0 0 0 0 -0.8282 -1.5470 0.2894 H 0 0 0 0 0 0 -2.5547 1.4428 -1.2089 H 0 0 0 0 0 0 -3.5889 1.7061 0.1787 H 0 0 0 0 0 0 -1.7705 2.5057 1.5548 H 0 0 0 0 0 0 -1.5645 3.2909 0.0034 H 0 0 0 0 0 0 -4.4373 -0.3842 0.0844 H 0 0 0 0 0 0 -3.4793 -1.3604 -1.0027 H 0 0 0 0 0 0 -6.0066 -1.4457 2.1634 H 0 0 0 0 0 0 -8.1046 -2.7534 2.0227 H 0 0 0 0 0 0 -8.1550 -4.9096 0.7886 H 0 0 0 0 0 0 -6.0971 -5.7662 -0.3081 H 0 0 0 0 0 0 -3.9876 -4.4805 -0.1810 H 0 0 0 0 0 0 -3.5402 -2.0723 3.0002 H 0 0 0 0 0 0 -2.3590 -0.0546 0.2718 N 0 3 1 0 0 0 -2.3126 -0.0705 1.2879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 45 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03849426 > 16_S_24_15_18_17 > 45_R_15_12_13_46 > 21.2988 > 6.50771e-05 > 1 > 16_S_24_15_18_17 > 45_R_15_12_13_46 > 16_S_24_15_18_17 > 45_R_15_12_13_46 > ZINC03849426-1844 $$$$ ZINC03849426 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.3669 3.5749 0.8119 C 0 0 0 0 0 0 1.0827 2.1576 0.5418 N 0 0 0 0 0 0 -0.1311 1.5448 0.3448 C 0 0 0 0 0 0 0.1122 0.2096 0.1492 C 0 0 0 0 0 0 2.0350 1.2195 0.4564 C 0 0 0 0 0 0 3.4660 1.4350 0.5847 C 0 0 0 0 0 0 4.3458 1.9981 -0.3043 C 0 0 0 0 0 0 5.6793 2.0478 0.1999 C 0 0 0 0 0 0 5.7892 1.5294 1.4643 C 0 0 0 0 0 0 4.2532 0.9746 2.0709 S 0 0 0 0 0 0 -0.9508 -0.8194 -0.0924 C 0 0 0 0 0 0 -2.5091 1.1701 -0.2447 C 0 0 0 0 0 0 -1.4875 2.1655 0.3779 C 0 0 0 0 0 0 -3.4342 -1.1578 -0.0822 C 0 0 0 0 0 0 -3.5957 -2.1532 1.0812 C 0 0 2 0 0 0 -2.8183 -2.9193 1.0410 H 0 0 0 0 0 0 -4.9388 -2.8521 1.0383 C 0 0 0 0 0 0 -6.0883 -2.2360 1.5843 C 0 0 0 0 0 0 -7.3346 -2.8890 1.5308 C 0 0 0 0 0 0 -7.4401 -4.1584 0.9329 C 0 0 0 0 0 0 -6.2992 -4.7771 0.3890 C 0 0 0 0 0 0 -5.0512 -4.1268 0.4407 C 0 0 0 0 0 0 -3.3904 -1.4011 2.2645 O 0 0 0 0 0 0 2.0481 3.6582 1.6615 H 0 0 0 0 0 0 1.8349 4.0258 -0.0650 H 0 0 0 0 0 0 0.4488 4.1132 1.0476 H 0 0 0 0 0 0 4.0917 2.3769 -1.2843 H 0 0 0 0 0 0 6.5013 2.4609 -0.3706 H 0 0 0 0 0 0 6.6795 1.4520 2.0785 H 0 0 0 0 0 0 -0.9058 -1.1304 -1.1380 H 0 0 0 0 0 0 -0.7568 -1.6986 0.5244 H 0 0 0 0 0 0 -2.4302 1.1978 -1.3345 H 0 0 0 0 0 0 -3.5182 1.5175 -0.0075 H 0 0 0 0 0 0 -1.7446 2.4022 1.4132 H 0 0 0 0 0 0 -1.4829 3.1120 -0.1686 H 0 0 0 0 0 0 -4.3575 -0.5792 -0.1574 H 0 0 0 0 0 0 -3.3180 -1.6695 -1.0398 H 0 0 0 0 0 0 -6.0336 -1.2628 2.0514 H 0 0 0 0 0 0 -8.2151 -2.4221 1.9517 H 0 0 0 0 0 0 -8.3974 -4.6613 0.8960 H 0 0 0 0 0 0 -6.3871 -5.7558 -0.0636 H 0 0 0 0 0 0 -4.1903 -4.6275 0.0210 H 0 0 0 0 0 0 -3.7256 -1.9229 2.9935 H 0 0 0 0 0 0 -2.3019 -0.2449 0.2205 N 0 3 1 0 0 0 -2.3917 -0.2402 1.2393 H 0 0 0 0 0 0 1.4765 0.0349 0.2091 N 0 3 0 0 0 0 2.0122 -0.8209 0.1018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 11 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 46 2 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 44 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 M CHG 2 44 1 46 1 M END > ZINC03849426 > 15_S_23_14_17_16 > 44_R_14_11_12_45 > 102.008 > 4.41993e-05 > 1 > 15_S_23_14_17_16 > 44_R_14_11_12_45 > 15_S_23_14_17_16 > 44_R_14_11_12_45 > ZINC03849426-1845 $$$$ ZINC03849438 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.7311 2.8119 -8.2944 C 0 0 0 0 0 0 1.8141 2.6557 -7.0980 C 0 0 0 0 0 0 0.9491 1.5469 -7.0103 C 0 0 0 0 0 0 0.0920 1.4038 -5.9025 C 0 0 0 0 0 0 0.0924 2.3704 -4.8738 C 0 0 0 0 0 0 0.9590 3.4825 -4.9662 C 0 0 0 0 0 0 1.8155 3.6241 -6.0745 C 0 0 0 0 0 0 -0.8254 2.2049 -3.6786 C 0 0 1 0 0 0 -1.6635 1.5757 -3.9848 H 0 0 0 0 0 0 -0.0886 1.5798 -2.4817 C 0 0 0 0 0 0 -0.1719 1.8198 0.0059 C 0 0 0 0 0 0 -1.0826 2.2755 1.1740 C 0 0 0 0 0 0 -2.3579 1.5102 1.1335 C 0 0 0 0 0 0 -2.7806 0.7884 0.0601 C 0 0 0 0 0 0 -4.0156 0.2343 0.3277 N 0 0 0 0 0 0 -4.3176 0.6239 1.5712 C 0 0 0 0 0 0 -3.3552 1.4224 2.0985 N 0 0 0 0 0 0 -3.3520 2.0744 3.3969 C 0 0 0 0 0 0 -5.5593 0.2257 2.2298 C 0 0 0 0 0 0 -5.5524 -0.2859 3.5464 C 0 0 0 0 0 0 -6.7594 -0.6607 4.1693 C 0 0 0 0 0 0 -7.9790 -0.5303 3.4777 C 0 0 0 0 0 0 -7.9916 -0.0299 2.1616 C 0 0 0 0 0 0 -6.7844 0.3445 1.5392 C 0 0 0 0 0 0 -2.0100 0.6284 -1.2113 C 0 0 0 0 0 0 -1.3580 3.4319 -3.2187 O 0 0 0 0 0 0 2.2285 3.3705 -9.0845 H 0 0 0 0 0 0 3.6416 3.3474 -8.0232 H 0 0 0 0 0 0 3.0219 1.8400 -8.6945 H 0 0 0 0 0 0 0.9391 0.8046 -7.7969 H 0 0 0 0 0 0 -0.5648 0.5465 -5.8599 H 0 0 0 0 0 0 0.9755 4.2372 -4.1926 H 0 0 0 0 0 0 2.4726 4.4806 -6.1398 H 0 0 0 0 0 0 0.8318 2.1440 -2.3201 H 0 0 0 0 0 0 0.2143 0.5517 -2.6886 H 0 0 0 0 0 0 0.2883 0.8601 0.2498 H 0 0 0 0 0 0 0.6429 2.5374 -0.1047 H 0 0 0 0 0 0 -0.5767 2.1320 2.1303 H 0 0 0 0 0 0 -1.2995 3.3417 1.0908 H 0 0 0 0 0 0 -2.9396 1.4000 4.1476 H 0 0 0 0 0 0 -2.7513 2.9830 3.3656 H 0 0 0 0 0 0 -4.3682 2.3490 3.6832 H 0 0 0 0 0 0 -4.6216 -0.4029 4.0808 H 0 0 0 0 0 0 -6.7513 -1.0534 5.1762 H 0 0 0 0 0 0 -8.9050 -0.8200 3.9545 H 0 0 0 0 0 0 -8.9273 0.0635 1.6289 H 0 0 0 0 0 0 -6.7965 0.7233 0.5273 H 0 0 0 0 0 0 -2.6804 0.7157 -2.0668 H 0 0 0 0 0 0 -1.5681 -0.3684 -1.2508 H 0 0 0 0 0 0 -1.6657 3.9169 -3.9797 H 0 0 0 0 0 0 -0.9394 1.6685 -1.2717 N 0 3 2 0 0 0 -1.4222 2.5506 -1.4246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 51 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03849438 > 8_S_26_10_5_9 > 51_R_10_25_11_52 > 22.855 > 5.47653e-05 > 1 > 8_S_26_10_5_9 > 51_R_10_25_11_52 > 8_S_26_10_5_9 > 51_R_10_25_11_52 > ZINC03849438-1846 $$$$ ZINC03849438 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.9307 2.9404 -8.2076 C 0 0 0 0 0 0 1.9608 2.7284 -7.0621 C 0 0 0 0 0 0 1.1181 1.5996 -7.0496 C 0 0 0 0 0 0 0.2108 1.4053 -5.9909 C 0 0 0 0 0 0 0.1389 2.3407 -4.9360 C 0 0 0 0 0 0 0.9836 3.4738 -4.9532 C 0 0 0 0 0 0 1.8900 3.6658 -6.0130 C 0 0 0 0 0 0 -0.8306 2.1193 -3.7943 C 0 0 1 0 0 0 -1.6497 1.4998 -4.1662 H 0 0 0 0 0 0 -0.1468 1.4460 -2.5907 C 0 0 0 0 0 0 -0.2586 1.8192 -0.1111 C 0 0 0 0 0 0 -1.1687 2.3205 1.0475 C 0 0 0 0 0 0 -2.4376 1.5357 1.0339 C 0 0 0 0 0 0 -2.8797 0.7864 -0.0217 C 0 0 0 0 0 0 -4.3812 0.6525 1.5904 C 0 0 0 0 0 0 -3.3903 1.4528 2.0195 N 0 0 0 0 0 0 -3.3862 2.1136 3.3343 C 0 0 0 0 0 0 -5.5977 0.2630 2.3206 C 0 0 0 0 0 0 -5.5145 -0.3709 3.5806 C 0 0 0 0 0 0 -6.6803 -0.7566 4.2701 C 0 0 0 0 0 0 -7.9449 -0.5128 3.7044 C 0 0 0 0 0 0 -8.0418 0.1169 2.4503 C 0 0 0 0 0 0 -6.8741 0.5007 1.7624 C 0 0 0 0 0 0 -2.1342 0.6125 -1.3110 C 0 0 0 0 0 0 -1.3972 3.3192 -3.2966 O 0 0 0 0 0 0 2.4542 3.5098 -9.0063 H 0 0 0 0 0 0 3.8143 3.4886 -7.8787 H 0 0 0 0 0 0 3.2646 1.9879 -8.6210 H 0 0 0 0 0 0 1.1644 0.8831 -7.8590 H 0 0 0 0 0 0 -0.4268 0.5330 -6.0116 H 0 0 0 0 0 0 0.9494 4.2099 -4.1628 H 0 0 0 0 0 0 2.5303 4.5378 -6.0246 H 0 0 0 0 0 0 0.8055 1.9533 -2.4208 H 0 0 0 0 0 0 0.0981 0.4019 -2.7959 H 0 0 0 0 0 0 0.2174 0.8784 0.1772 H 0 0 0 0 0 0 0.5543 2.5375 -0.2478 H 0 0 0 0 0 0 -0.6679 2.2114 2.0130 H 0 0 0 0 0 0 -1.4052 3.3813 0.9351 H 0 0 0 0 0 0 -3.0196 1.4188 4.0916 H 0 0 0 0 0 0 -2.7457 2.9958 3.3139 H 0 0 0 0 0 0 -4.3976 2.4308 3.5976 H 0 0 0 0 0 0 -4.5529 -0.5697 4.0318 H 0 0 0 0 0 0 -6.6094 -1.2394 5.2357 H 0 0 0 0 0 0 -8.8412 -0.8058 4.2352 H 0 0 0 0 0 0 -9.0171 0.3084 2.0231 H 0 0 0 0 0 0 -6.9766 0.9949 0.8073 H 0 0 0 0 0 0 -2.8198 0.7374 -2.1510 H 0 0 0 0 0 0 -1.7396 -0.4047 -1.3526 H 0 0 0 0 0 0 -1.5973 3.8712 -4.0526 H 0 0 0 0 0 0 -1.0131 1.6074 -1.3948 N 0 3 2 0 0 0 -1.4338 2.5053 -1.6455 H 0 0 0 0 0 0 -4.0884 0.2464 0.3519 N 0 3 0 0 0 0 -4.6886 -0.3780 -0.1779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 14 24 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 52 2 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 50 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03849438 > 8_S_25_10_5_9 > 50_R_10_24_11_51 > 103.283 > 7.66588e-05 > 1 > 8_S_25_10_5_9 > 50_R_10_24_11_51 > 8_S_25_10_5_9 > 50_R_10_24_11_51 > ZINC03849438-1847 $$$$ ZINC03849440 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.6871 7.6086 -2.2688 C 0 0 0 0 0 0 -1.7941 6.1137 -2.0451 C 0 0 0 0 0 0 -2.5282 5.6130 -0.9515 C 0 0 0 0 0 0 -2.6296 4.2242 -0.7432 C 0 0 0 0 0 0 -1.9956 3.3244 -1.6271 C 0 0 0 0 0 0 -1.2594 3.8301 -2.7220 C 0 0 0 0 0 0 -1.1589 5.2190 -2.9290 C 0 0 0 0 0 0 -2.0980 1.8294 -1.3917 C 0 0 2 0 0 0 -2.9747 1.6564 -0.7656 H 0 0 0 0 0 0 -0.8180 1.3013 -0.7011 C 0 0 0 0 0 0 -0.5003 -1.0506 -1.5733 C 0 0 0 0 0 0 -0.0112 -2.4438 -1.1005 C 0 0 0 0 0 0 -0.8410 -2.8941 0.0544 C 0 0 0 0 0 0 -1.6944 -2.0867 0.7445 C 0 0 0 0 0 0 -2.2731 -2.7930 1.7780 N 0 0 0 0 0 0 -1.7565 -4.0243 1.6995 C 0 0 0 0 0 0 -0.8873 -4.1438 0.6638 N 0 0 0 0 0 0 -0.1517 -5.3281 0.2537 C 0 0 0 0 0 0 -2.1235 -5.0800 2.6400 C 0 0 0 0 0 0 -3.4857 -5.3221 2.9185 C 0 0 0 0 0 0 -3.8581 -6.3391 3.8195 C 0 0 0 0 0 0 -2.8686 -7.1167 4.4511 C 0 0 0 0 0 0 -1.5072 -6.8742 4.1853 C 0 0 0 0 0 0 -1.1352 -5.8571 3.2840 C 0 0 0 0 0 0 -1.9442 -0.6478 0.4208 C 0 0 0 0 0 0 -2.2891 1.1313 -2.6000 O 0 0 0 0 0 0 -0.8205 8.0091 -1.7420 H 0 0 0 0 0 0 -1.5796 7.8390 -3.3294 H 0 0 0 0 0 0 -2.5770 8.1233 -1.9049 H 0 0 0 0 0 0 -3.0187 6.2957 -0.2710 H 0 0 0 0 0 0 -3.2027 3.8653 0.0998 H 0 0 0 0 0 0 -0.7679 3.1600 -3.4134 H 0 0 0 0 0 0 -0.5949 5.5971 -3.7707 H 0 0 0 0 0 0 -0.6904 1.8352 0.2424 H 0 0 0 0 0 0 0.0591 1.5543 -1.2994 H 0 0 0 0 0 0 -1.4050 -1.1849 -2.1683 H 0 0 0 0 0 0 0.2433 -0.6037 -2.2350 H 0 0 0 0 0 0 -0.0686 -3.1598 -1.9220 H 0 0 0 0 0 0 1.0361 -2.3982 -0.7979 H 0 0 0 0 0 0 0.7861 -5.3905 0.8058 H 0 0 0 0 0 0 -0.7417 -6.2245 0.4501 H 0 0 0 0 0 0 0.0646 -5.2942 -0.8136 H 0 0 0 0 0 0 -4.2470 -4.7238 2.4387 H 0 0 0 0 0 0 -4.9027 -6.5214 4.0285 H 0 0 0 0 0 0 -3.1543 -7.8957 5.1441 H 0 0 0 0 0 0 -0.7493 -7.4670 4.6777 H 0 0 0 0 0 0 -0.0882 -5.6713 3.0976 H 0 0 0 0 0 0 -2.0340 -0.0592 1.3351 H 0 0 0 0 0 0 -2.8852 -0.5556 -0.1230 H 0 0 0 0 0 0 -2.9599 1.5880 -3.0973 H 0 0 0 0 0 0 -0.8029 -0.1591 -0.4057 N 0 3 2 0 0 0 -0.0066 -0.2902 0.2001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 51 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03849440 > 8_R_26_10_5_9 > 51_R_10_25_11_52 > 28.5522 > 7.90114e-05 > 1 > 8_R_26_10_5_9 > 51_R_10_25_11_52 > 8_R_26_10_5_9 > 51_R_10_25_11_52 > ZINC03849440-1848 $$$$ ZINC03849440 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.7301 7.5197 -2.7833 C 0 0 0 0 0 0 -1.8290 6.0778 -2.3259 C 0 0 0 0 0 0 -2.2914 5.7779 -1.0294 C 0 0 0 0 0 0 -2.3867 4.4393 -0.6039 C 0 0 0 0 0 0 -2.0179 3.3892 -1.4727 C 0 0 0 0 0 0 -1.5536 3.6940 -2.7723 C 0 0 0 0 0 0 -1.4591 5.0333 -3.1956 C 0 0 0 0 0 0 -2.1104 1.9510 -1.0061 C 0 0 2 0 0 0 -2.8361 1.9229 -0.1911 H 0 0 0 0 0 0 -0.7300 1.4426 -0.5245 C 0 0 0 0 0 0 -0.4110 -0.9071 -1.3883 C 0 0 0 0 0 0 0.0586 -2.3342 -0.9831 C 0 0 0 0 0 0 -0.7799 -2.8036 0.1608 C 0 0 0 0 0 0 -1.5701 -1.9942 0.9315 C 0 0 0 0 0 0 -1.7374 -4.0533 1.7072 C 0 0 0 0 0 0 -0.8883 -4.0769 0.6655 N 0 0 0 0 0 0 -0.2265 -5.3007 0.1847 C 0 0 0 0 0 0 -2.1503 -5.1847 2.5521 C 0 0 0 0 0 0 -3.5184 -5.5094 2.6926 C 0 0 0 0 0 0 -3.9216 -6.5820 3.5117 C 0 0 0 0 0 0 -2.9592 -7.3404 4.2026 C 0 0 0 0 0 0 -1.5942 -7.0263 4.0724 C 0 0 0 0 0 0 -1.1938 -5.9539 3.2520 C 0 0 0 0 0 0 -1.7311 -0.5174 0.7239 C 0 0 0 0 0 0 -2.5799 1.0937 -2.0205 O 0 0 0 0 0 0 -0.7495 7.9293 -2.5393 H 0 0 0 0 0 0 -1.8751 7.6004 -3.8613 H 0 0 0 0 0 0 -2.4879 8.1374 -2.2997 H 0 0 0 0 0 0 -2.5786 6.5785 -0.3608 H 0 0 0 0 0 0 -2.7517 4.2406 0.3936 H 0 0 0 0 0 0 -1.2675 2.9119 -3.4610 H 0 0 0 0 0 0 -1.1057 5.2607 -4.1925 H 0 0 0 0 0 0 -0.4465 2.0148 0.3612 H 0 0 0 0 0 0 0.0302 1.6814 -1.2714 H 0 0 0 0 0 0 -1.3294 -1.0083 -1.9700 H 0 0 0 0 0 0 0.3208 -0.4680 -2.0709 H 0 0 0 0 0 0 -0.0360 -3.0213 -1.8279 H 0 0 0 0 0 0 1.1101 -2.3444 -0.6872 H 0 0 0 0 0 0 0.6444 -5.5136 0.8066 H 0 0 0 0 0 0 -0.9182 -6.1443 0.2359 H 0 0 0 0 0 0 0.0924 -5.1830 -0.8508 H 0 0 0 0 0 0 -4.2763 -4.9516 2.1620 H 0 0 0 0 0 0 -4.9696 -6.8325 3.6096 H 0 0 0 0 0 0 -3.2674 -8.1665 4.8299 H 0 0 0 0 0 0 -0.8566 -7.6130 4.6034 H 0 0 0 0 0 0 -0.1405 -5.7282 3.1677 H 0 0 0 0 0 0 -1.6872 0.0026 1.6826 H 0 0 0 0 0 0 -2.7214 -0.3492 0.2978 H 0 0 0 0 0 0 -3.2721 1.5589 -2.4872 H 0 0 0 0 0 0 -0.6526 -0.0154 -0.1954 N 0 3 2 0 0 0 0.2054 -0.0757 0.3361 H 0 0 0 0 0 0 -2.1642 -2.7989 1.8756 N 0 3 0 0 0 0 -2.8164 -2.5339 2.6073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 14 24 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 52 2 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 50 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03849440 > 8_R_25_10_5_9 > 50_R_10_24_11_51 > 108.953 > 0.000122949 > 1 > 8_R_25_10_5_9 > 50_R_10_24_11_51 > 8_R_25_10_5_9 > 50_R_10_24_11_51 > ZINC03849440-1849 $$$$ ZINC03849464 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.6091 3.1984 2.9981 C 0 0 0 0 0 0 -2.3526 2.6035 2.5908 N 0 0 0 0 0 0 -1.4651 1.9542 3.3670 C 0 0 0 0 0 0 -0.3951 1.4991 2.7151 N 0 0 0 0 0 0 -0.6117 1.9069 1.4108 C 0 0 0 0 0 0 -1.8003 2.5759 1.3163 C 0 0 0 0 0 0 -2.3641 3.1152 0.0467 C 0 0 0 0 0 0 -1.2695 3.0885 -1.0507 C 0 0 0 0 0 0 0.3038 1.6551 0.2542 C 0 0 0 0 0 0 0.2410 1.4547 -2.2525 C 0 0 0 0 0 0 1.5649 2.2188 -2.4949 C 0 0 1 0 0 0 2.2742 2.0285 -1.6878 H 0 0 0 0 0 0 2.2137 1.7621 -3.7884 C 0 0 0 0 0 0 1.7607 2.2519 -5.0322 C 0 0 0 0 0 0 2.3616 1.8148 -6.2282 C 0 0 0 0 0 0 3.4228 0.8832 -6.2110 C 0 0 0 0 0 0 3.8695 0.4003 -4.9612 C 0 0 0 0 0 0 3.2744 0.8330 -3.7603 C 0 0 0 0 0 0 4.0502 0.4278 -7.4663 C 0 0 0 0 0 0 4.3902 -0.9314 -7.6556 C 0 0 0 0 0 0 4.9886 -1.3685 -8.8535 C 0 0 0 0 0 0 5.2573 -0.4480 -9.8827 C 0 0 0 0 0 0 4.9260 0.9082 -9.7099 C 0 0 0 0 0 0 4.3268 1.3400 -8.5104 C 0 0 0 0 0 0 1.2985 3.6016 -2.5155 O 0 0 0 0 0 0 -4.4258 2.7833 2.4072 H 0 0 0 0 0 0 -3.7999 2.9938 4.0527 H 0 0 0 0 0 0 -3.5709 4.2782 2.8518 H 0 0 0 0 0 0 -1.6079 1.8045 4.4286 H 0 0 0 0 0 0 -2.7342 4.1319 0.1905 H 0 0 0 0 0 0 -3.2210 2.5107 -0.2547 H 0 0 0 0 0 0 -0.5950 3.9306 -0.8883 H 0 0 0 0 0 0 -1.7258 3.2401 -2.0302 H 0 0 0 0 0 0 0.7321 0.6535 0.3155 H 0 0 0 0 0 0 1.1293 2.3674 0.2829 H 0 0 0 0 0 0 0.4606 0.3860 -2.2205 H 0 0 0 0 0 0 -0.4274 1.5888 -3.1049 H 0 0 0 0 0 0 0.9509 2.9662 -5.0826 H 0 0 0 0 0 0 1.9984 2.1945 -7.1730 H 0 0 0 0 0 0 4.6899 -0.3029 -4.9228 H 0 0 0 0 0 0 3.6502 0.4451 -2.8243 H 0 0 0 0 0 0 4.1844 -1.6546 -6.8804 H 0 0 0 0 0 0 5.2408 -2.4111 -8.9840 H 0 0 0 0 0 0 5.7175 -0.7811 -10.8024 H 0 0 0 0 0 0 5.1343 1.6184 -10.4973 H 0 0 0 0 0 0 4.0891 2.3869 -8.3926 H 0 0 0 0 0 0 2.0775 4.0456 -2.8348 H 0 0 0 0 0 0 -0.4868 1.8096 -1.0015 N 0 3 2 0 0 0 -1.2021 1.1033 -0.9112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 48 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03849464 > 11_R_25_10_13_12 > 48_R_10_9_8_49 > 27.2127 > 6.28393e-05 > 1 > 11_R_25_10_13_12 > 48_R_10_9_8_49 > 11_R_25_10_13_12 > 48_R_10_9_8_49 > ZINC03849464-1850 $$$$ ZINC03849464 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.6684 3.5254 2.7605 C 0 0 0 0 0 0 -2.3761 2.8934 2.4672 N 0 0 0 0 0 0 -1.5157 2.5323 3.4320 C 0 0 0 0 0 0 -0.6394 2.0137 1.4493 C 0 0 0 0 0 0 -1.8514 2.6005 1.2368 C 0 0 0 0 0 0 -2.4660 2.8331 -0.1005 C 0 0 0 0 0 0 -1.3600 2.6924 -1.1811 C 0 0 0 0 0 0 0.2694 1.5371 0.3517 C 0 0 0 0 0 0 0.3130 1.0827 -2.1485 C 0 0 0 0 0 0 1.6967 1.7614 -2.2958 C 0 0 1 0 0 0 2.3872 1.3868 -1.5376 H 0 0 0 0 0 0 2.3081 1.4544 -3.6478 C 0 0 0 0 0 0 1.9149 2.1790 -4.7938 C 0 0 0 0 0 0 2.4795 1.8813 -6.0487 C 0 0 0 0 0 0 3.4440 0.8596 -6.1888 C 0 0 0 0 0 0 3.8317 0.1422 -5.0360 C 0 0 0 0 0 0 3.2729 0.4335 -3.7766 C 0 0 0 0 0 0 4.0336 0.5515 -7.5057 C 0 0 0 0 0 0 4.2391 -0.7867 -7.9131 C 0 0 0 0 0 0 4.8011 -1.0830 -9.1703 C 0 0 0 0 0 0 5.1679 -0.0405 -10.0405 C 0 0 0 0 0 0 4.9709 1.2963 -9.6500 C 0 0 0 0 0 0 4.4077 1.5875 -8.3922 C 0 0 0 0 0 0 1.5499 3.1448 -2.0795 O 0 0 0 0 0 0 -4.4332 3.1349 2.0872 H 0 0 0 0 0 0 -3.9706 3.3178 3.7889 H 0 0 0 0 0 0 -3.5848 4.6049 2.6231 H 0 0 0 0 0 0 -1.6589 2.6578 4.4990 H 0 0 0 0 0 0 -2.9207 3.8254 -0.1377 H 0 0 0 0 0 0 -3.2673 2.1085 -0.2568 H 0 0 0 0 0 0 -0.7494 3.5968 -1.1748 H 0 0 0 0 0 0 -1.8318 2.6555 -2.1651 H 0 0 0 0 0 0 0.6729 0.5533 0.5993 H 0 0 0 0 0 0 1.1063 2.2359 0.2971 H 0 0 0 0 0 0 0.4654 0.0021 -2.1189 H 0 0 0 0 0 0 -0.2789 1.2586 -3.0494 H 0 0 0 0 0 0 1.1799 2.9690 -4.7306 H 0 0 0 0 0 0 2.1647 2.4395 -6.9200 H 0 0 0 0 0 0 4.5804 -0.6339 -5.1198 H 0 0 0 0 0 0 3.6072 -0.1358 -2.9212 H 0 0 0 0 0 0 3.9576 -1.6025 -7.2640 H 0 0 0 0 0 0 4.9508 -2.1106 -9.4696 H 0 0 0 0 0 0 5.6005 -0.2657 -11.0054 H 0 0 0 0 0 0 5.2555 2.0987 -10.3159 H 0 0 0 0 0 0 4.2749 2.6210 -8.1084 H 0 0 0 0 0 0 2.3025 3.5812 -2.4753 H 0 0 0 0 0 0 -0.4875 1.4878 -0.9497 N 0 3 2 0 0 0 -1.1557 0.7349 -0.8566 H 0 0 0 0 0 0 -0.4512 1.9927 2.8145 N 0 3 0 0 0 0 0.3622 1.6452 3.3158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 28 1 0 0 0 3 49 2 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 47 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03849464 > 10_R_24_9_12_11 > 47_R_9_8_7_48 > 111.889 > 6.81066e-05 > 1 > 10_R_24_9_12_11 > 47_R_9_8_7_48 > 10_R_24_9_12_11 > 47_R_9_8_7_48 > ZINC03849464-1851 $$$$ ZINC03849466 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.0586 2.1826 -1.6736 C 0 0 0 0 0 0 1.0655 1.7677 -0.8596 N 0 0 0 0 0 0 1.6140 2.4293 0.1762 C 0 0 0 0 0 0 2.6392 1.7990 0.7490 N 0 0 0 0 0 0 2.7595 0.6352 0.0096 C 0 0 0 0 0 0 1.8132 0.6025 -0.9746 C 0 0 0 0 0 0 1.6399 -0.5218 -1.9325 C 0 0 0 0 0 0 2.8934 -1.4319 -1.8874 C 0 0 0 0 0 0 3.7748 -0.4391 0.2384 C 0 0 0 0 0 0 4.3081 -2.8024 -0.3464 C 0 0 0 0 0 0 4.1182 -3.4811 1.0213 C 0 0 2 0 0 0 4.4687 -2.8302 1.8247 H 0 0 0 0 0 0 4.8872 -4.7853 1.1099 C 0 0 0 0 0 0 4.3545 -5.9737 0.5659 C 0 0 0 0 0 0 5.0809 -7.1774 0.6450 C 0 0 0 0 0 0 6.3491 -7.2225 1.2649 C 0 0 0 0 0 0 6.8724 -6.0278 1.8066 C 0 0 0 0 0 0 6.1520 -4.8199 1.7324 C 0 0 0 0 0 0 7.1069 -8.4858 1.3459 C 0 0 0 0 0 0 8.5008 -8.5114 1.1108 C 0 0 0 0 0 0 9.2263 -9.7164 1.1868 C 0 0 0 0 0 0 8.5650 -10.9175 1.5015 C 0 0 0 0 0 0 7.1785 -10.9089 1.7391 C 0 0 0 0 0 0 6.4575 -9.7014 1.6608 C 0 0 0 0 0 0 2.7240 -3.6521 1.1871 O 0 0 0 0 0 0 0.2736 2.3673 -2.6954 H 0 0 0 0 0 0 -0.8216 1.4038 -1.6778 H 0 0 0 0 0 0 -0.4957 3.0992 -1.2750 H 0 0 0 0 0 0 1.2532 3.3887 0.5215 H 0 0 0 0 0 0 1.4767 -0.1455 -2.9438 H 0 0 0 0 0 0 0.7487 -1.0906 -1.6625 H 0 0 0 0 0 0 3.7090 -0.9638 -2.4421 H 0 0 0 0 0 0 2.6654 -2.3686 -2.3989 H 0 0 0 0 0 0 4.7493 -0.1075 -0.1234 H 0 0 0 0 0 0 3.8784 -0.6318 1.3066 H 0 0 0 0 0 0 4.1076 -3.5442 -1.1218 H 0 0 0 0 0 0 5.3394 -2.4765 -0.4935 H 0 0 0 0 0 0 3.3876 -5.9768 0.0827 H 0 0 0 0 0 0 4.6626 -8.0778 0.2171 H 0 0 0 0 0 0 7.8354 -6.0412 2.2980 H 0 0 0 0 0 0 6.5840 -3.9288 2.1652 H 0 0 0 0 0 0 9.0250 -7.6012 0.8599 H 0 0 0 0 0 0 10.2911 -9.7202 1.0025 H 0 0 0 0 0 0 9.1200 -11.8431 1.5615 H 0 0 0 0 0 0 6.6682 -11.8293 1.9845 H 0 0 0 0 0 0 5.3953 -9.7136 1.8565 H 0 0 0 0 0 0 2.5877 -4.2125 1.9462 H 0 0 0 0 0 0 3.3528 -1.6777 -0.4826 N 0 3 2 0 0 0 2.5459 -2.0297 0.0269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 48 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03849466 > 11_S_25_10_13_12 > 48_R_10_9_8_49 > 21.6416 > 7.60571e-05 > 1 > 11_S_25_10_13_12 > 48_R_10_9_8_49 > 11_S_25_10_13_12 > 48_R_10_9_8_49 > ZINC03849466-1852 $$$$ ZINC03849466 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.1050 2.0017 -1.8393 C 0 0 0 0 0 0 1.0098 1.6687 -0.9438 N 0 0 0 0 0 0 1.3987 2.4774 0.0542 C 0 0 0 0 0 0 2.6937 0.6630 0.0460 C 0 0 0 0 0 0 1.8001 0.5509 -0.9769 C 0 0 0 0 0 0 1.7106 -0.6062 -1.9100 C 0 0 0 0 0 0 3.0279 -1.4222 -1.8157 C 0 0 0 0 0 0 3.7451 -0.3619 0.3643 C 0 0 0 0 0 0 4.5194 -2.6757 -0.2427 C 0 0 0 0 0 0 4.3377 -3.3644 1.1229 C 0 0 2 0 0 0 4.7508 -2.7446 1.9218 H 0 0 0 0 0 0 5.0360 -4.7074 1.1747 C 0 0 0 0 0 0 4.4173 -5.8607 0.6453 C 0 0 0 0 0 0 5.0789 -7.1027 0.6896 C 0 0 0 0 0 0 6.3654 -7.2223 1.2590 C 0 0 0 0 0 0 6.9745 -6.0628 1.7866 C 0 0 0 0 0 0 6.3202 -4.8164 1.7476 C 0 0 0 0 0 0 7.0547 -8.5259 1.3034 C 0 0 0 0 0 0 8.4346 -8.6268 1.0122 C 0 0 0 0 0 0 9.0944 -9.8707 1.0532 C 0 0 0 0 0 0 8.3806 -11.0354 1.3884 C 0 0 0 0 0 0 7.0075 -10.9520 1.6817 C 0 0 0 0 0 0 6.3518 -9.7061 1.6384 C 0 0 0 0 0 0 2.9384 -3.4480 1.3331 O 0 0 0 0 0 0 0.2880 2.3820 -2.7838 H 0 0 0 0 0 0 -0.7041 1.1100 -2.0313 H 0 0 0 0 0 0 -0.7456 2.7609 -1.3865 H 0 0 0 0 0 0 0.9605 3.4345 0.3120 H 0 0 0 0 0 0 1.5406 -0.2560 -2.9303 H 0 0 0 0 0 0 0.8496 -1.2182 -1.6343 H 0 0 0 0 0 0 3.8204 -0.9054 -2.3614 H 0 0 0 0 0 0 2.8807 -2.3774 -2.3244 H 0 0 0 0 0 0 4.7218 0.0433 0.0904 H 0 0 0 0 0 0 3.7531 -0.5551 1.4388 H 0 0 0 0 0 0 4.3810 -3.4318 -1.0189 H 0 0 0 0 0 0 5.5317 -2.2884 -0.3739 H 0 0 0 0 0 0 3.4342 -5.8152 0.1987 H 0 0 0 0 0 0 4.5975 -7.9778 0.2743 H 0 0 0 0 0 0 7.9537 -6.1362 2.2403 H 0 0 0 0 0 0 6.8218 -3.9581 2.1711 H 0 0 0 0 0 0 9.0001 -7.7467 0.7449 H 0 0 0 0 0 0 10.1493 -9.9335 0.8264 H 0 0 0 0 0 0 8.8854 -11.9909 1.4216 H 0 0 0 0 0 0 6.4582 -11.8455 1.9430 H 0 0 0 0 0 0 5.2995 -9.6635 1.8773 H 0 0 0 0 0 0 2.7921 -4.1068 2.0132 H 0 0 0 0 0 0 3.4773 -1.6289 -0.3983 N 0 3 2 0 0 0 2.7217 -2.1130 0.0954 H 0 0 0 0 0 0 2.4283 1.8661 0.6639 N 0 3 0 0 0 0 2.9170 2.2671 1.4601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 28 1 0 0 0 3 49 2 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 47 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03849466 > 10_S_24_9_12_11 > 47_R_9_8_7_48 > 103.862 > 5.85304e-05 > 1 > 10_S_24_9_12_11 > 47_R_9_8_7_48 > 10_S_24_9_12_11 > 47_R_9_8_7_48 > ZINC03849466-1853 $$$$ ZINC03849490 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.8577 -1.9914 0.9457 C 0 0 0 0 0 0 -5.5475 -3.4140 0.5070 C 0 0 0 0 0 0 -6.5444 -4.3983 0.6803 C 0 0 0 0 0 0 -6.3133 -5.7294 0.2905 C 0 0 0 0 0 0 -5.0798 -6.0896 -0.2777 C 0 0 0 0 0 0 -4.0797 -5.1168 -0.4562 C 0 0 0 0 0 0 -4.3007 -3.7733 -0.0712 C 0 0 0 0 0 0 -3.1874 -2.7549 -0.2707 C 0 0 1 0 0 0 -3.6293 -1.7663 -0.3958 H 0 0 0 0 0 0 -2.1990 -2.7667 0.9081 C 0 0 0 0 0 0 0.2662 -2.4493 1.1846 C 0 0 0 0 0 0 1.5139 -1.8174 0.5166 C 0 0 0 0 0 0 1.2761 -0.3646 0.2950 C 0 0 0 0 0 0 0.0526 0.2269 0.3684 C 0 0 0 0 0 0 0.1653 1.5710 0.0790 N 0 0 0 0 0 0 1.4615 1.7697 -0.1840 C 0 0 0 0 0 0 2.1846 0.6281 -0.0578 N 0 0 0 0 0 0 3.6162 0.4587 -0.2417 C 0 0 0 0 0 0 1.9854 3.0826 -0.5522 C 0 0 0 0 0 0 1.6415 4.2120 0.2211 C 0 0 0 0 0 0 2.1415 5.4850 -0.1171 C 0 0 0 0 0 0 2.9849 5.6357 -1.2345 C 0 0 0 0 0 0 3.3242 4.5147 -2.0162 C 0 0 0 0 0 0 2.8241 3.2418 -1.6776 C 0 0 0 0 0 0 -1.2156 -0.4860 0.7128 C 0 0 0 0 0 0 -2.4145 -2.9969 -1.4315 O 0 0 0 0 0 0 -5.9295 -1.3297 0.0819 H 0 0 0 0 0 0 -6.8127 -1.9415 1.4714 H 0 0 0 0 0 0 -5.0960 -1.6102 1.6249 H 0 0 0 0 0 0 -7.5017 -4.1413 1.1129 H 0 0 0 0 0 0 -7.0851 -6.4746 0.4259 H 0 0 0 0 0 0 -4.9046 -7.1135 -0.5778 H 0 0 0 0 0 0 -3.1388 -5.4197 -0.8936 H 0 0 0 0 0 0 -1.8978 -3.8011 1.0842 H 0 0 0 0 0 0 -2.6687 -2.4239 1.8316 H 0 0 0 0 0 0 0.3444 -3.5359 1.1180 H 0 0 0 0 0 0 0.2526 -2.2021 2.2480 H 0 0 0 0 0 0 1.7160 -2.2992 -0.4415 H 0 0 0 0 0 0 2.3952 -1.9768 1.1398 H 0 0 0 0 0 0 3.8322 0.2570 -1.2910 H 0 0 0 0 0 0 4.1448 1.3627 0.0639 H 0 0 0 0 0 0 3.9853 -0.3685 0.3634 H 0 0 0 0 0 0 0.9905 4.0999 1.0762 H 0 0 0 0 0 0 1.8762 6.3468 0.4788 H 0 0 0 0 0 0 3.3669 6.6128 -1.4953 H 0 0 0 0 0 0 3.9649 4.6342 -2.8785 H 0 0 0 0 0 0 3.0797 2.3912 -2.2914 H 0 0 0 0 0 0 -1.5056 -0.2480 1.7374 H 0 0 0 0 0 0 -2.0227 -0.1450 0.0638 H 0 0 0 0 0 0 -3.0187 -3.1647 -2.1496 H 0 0 0 0 0 0 -1.0061 -1.9573 0.5660 N 0 3 2 0 0 0 -0.9250 -2.1260 -0.4339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 51 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03849490 > 8_S_26_10_7_9 > 51_R_10_25_11_52 > 26.0509 > 5.95873e-05 > 1 > 8_S_26_10_7_9 > 51_R_10_25_11_52 > 8_S_26_10_7_9 > 51_R_10_25_11_52 > ZINC03849490-1854 $$$$ ZINC03849490 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.0485 -2.1695 0.9101 C 0 0 0 0 0 0 -5.6076 -3.5662 0.5012 C 0 0 0 0 0 0 -6.5244 -4.6267 0.6666 C 0 0 0 0 0 0 -6.1773 -5.9390 0.3009 C 0 0 0 0 0 0 -4.9066 -6.2044 -0.2357 C 0 0 0 0 0 0 -3.9846 -5.1561 -0.4059 C 0 0 0 0 0 0 -4.3224 -3.8302 -0.0435 C 0 0 0 0 0 0 -3.2908 -2.7296 -0.2308 C 0 0 1 0 0 0 -3.8071 -1.7815 -0.3863 H 0 0 0 0 0 0 -2.3380 -2.6404 0.9757 C 0 0 0 0 0 0 0.1478 -2.3635 1.1884 C 0 0 0 0 0 0 1.4119 -1.7691 0.5021 C 0 0 0 0 0 0 1.1940 -0.3100 0.2726 C 0 0 0 0 0 0 -0.0241 0.3115 0.3168 C 0 0 0 0 0 0 1.4972 1.8231 -0.2037 C 0 0 0 0 0 0 2.1256 0.6437 -0.0598 N 0 0 0 0 0 0 3.5764 0.4693 -0.2369 C 0 0 0 0 0 0 2.0945 3.1181 -0.5652 C 0 0 0 0 0 0 1.9350 4.2395 0.2798 C 0 0 0 0 0 0 2.4917 5.4857 -0.0677 C 0 0 0 0 0 0 3.2122 5.6244 -1.2680 C 0 0 0 0 0 0 3.3766 4.5162 -2.1186 C 0 0 0 0 0 0 2.8196 3.2712 -1.7681 C 0 0 0 0 0 0 -1.3184 -0.3759 0.6336 C 0 0 0 0 0 0 -2.4594 -2.9219 -1.3636 O 0 0 0 0 0 0 -6.1524 -1.5270 0.0351 H 0 0 0 0 0 0 -7.0208 -2.1957 1.4056 H 0 0 0 0 0 0 -5.3454 -1.7175 1.6082 H 0 0 0 0 0 0 -7.5108 -4.4456 1.0727 H 0 0 0 0 0 0 -6.8900 -6.7427 0.4288 H 0 0 0 0 0 0 -4.6459 -7.2154 -0.5188 H 0 0 0 0 0 0 -3.0155 -5.3934 -0.8209 H 0 0 0 0 0 0 -2.0425 -3.6574 1.2427 H 0 0 0 0 0 0 -2.8349 -2.2291 1.8565 H 0 0 0 0 0 0 0.2077 -3.4540 1.1378 H 0 0 0 0 0 0 0.1554 -2.1115 2.2520 H 0 0 0 0 0 0 1.6084 -2.2545 -0.4569 H 0 0 0 0 0 0 2.2977 -1.9285 1.1218 H 0 0 0 0 0 0 3.8055 0.3734 -1.2994 H 0 0 0 0 0 0 4.1091 1.3324 0.1680 H 0 0 0 0 0 0 3.9225 -0.4218 0.2865 H 0 0 0 0 0 0 1.3979 4.1562 1.2135 H 0 0 0 0 0 0 2.3745 6.3396 0.5862 H 0 0 0 0 0 0 3.6429 6.5806 -1.5348 H 0 0 0 0 0 0 3.9330 4.6259 -3.0399 H 0 0 0 0 0 0 2.9555 2.4332 -2.4367 H 0 0 0 0 0 0 -1.6427 -0.0705 1.6304 H 0 0 0 0 0 0 -2.0850 -0.0607 -0.0765 H 0 0 0 0 0 0 -3.0216 -3.2295 -2.0747 H 0 0 0 0 0 0 -1.1342 -1.8644 0.5817 N 0 3 2 0 0 0 -1.1184 -2.1256 -0.4073 H 0 0 0 0 0 0 0.1950 1.6385 0.0287 N 0 3 0 0 0 0 -0.4855 2.3895 -0.0316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 14 24 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 52 2 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 50 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03849490 > 8_S_25_10_7_9 > 50_R_10_24_11_51 > 106.903 > 6.3393e-05 > 1 > 8_S_25_10_7_9 > 50_R_10_24_11_51 > 8_S_25_10_7_9 > 50_R_10_24_11_51 > ZINC03849490-1855 $$$$ ZINC03849494 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.1336 3.1258 3.1986 C 0 0 0 0 0 0 2.2948 2.3039 2.6613 C 0 0 0 0 0 0 3.1447 1.6650 3.5900 C 0 0 0 0 0 0 4.2354 0.8933 3.1517 C 0 0 0 0 0 0 4.4872 0.7528 1.7767 C 0 0 0 0 0 0 3.6477 1.3858 0.8424 C 0 0 0 0 0 0 2.5487 2.1680 1.2698 C 0 0 0 0 0 0 1.6583 2.8236 0.2223 C 0 0 2 0 0 0 1.1768 3.6927 0.6685 H 0 0 0 0 0 0 0.6069 1.8127 -0.2945 C 0 0 0 0 0 0 0.2069 2.4280 -2.7146 C 0 0 0 0 0 0 -0.9372 2.4780 -3.7599 C 0 0 0 0 0 0 -2.0224 3.3736 -3.2640 C 0 0 0 0 0 0 -2.1065 3.8389 -1.9862 C 0 0 0 0 0 0 -3.2464 4.6012 -1.8402 N 0 0 0 0 0 0 -3.8405 4.5840 -3.0385 C 0 0 0 0 0 0 -3.1341 3.8602 -3.9440 N 0 0 0 0 0 0 -3.4526 3.6345 -5.3437 C 0 0 0 0 0 0 -5.0979 5.2835 -3.2901 C 0 0 0 0 0 0 -5.2413 6.6269 -2.8820 C 0 0 0 0 0 0 -6.4454 7.3185 -3.1204 C 0 0 0 0 0 0 -7.5151 6.6676 -3.7644 C 0 0 0 0 0 0 -7.3824 5.3243 -4.1656 C 0 0 0 0 0 0 -6.1780 4.6332 -3.9271 C 0 0 0 0 0 0 -1.1070 3.5460 -0.9128 C 0 0 0 0 0 0 2.4080 3.2989 -0.8723 O 0 0 0 0 0 0 0.1879 2.8125 2.7579 H 0 0 0 0 0 0 1.0388 3.0129 4.2798 H 0 0 0 0 0 0 1.2879 4.1864 2.9970 H 0 0 0 0 0 0 2.9703 1.7628 4.6528 H 0 0 0 0 0 0 4.8810 0.4106 3.8724 H 0 0 0 0 0 0 5.3273 0.1605 1.4414 H 0 0 0 0 0 0 3.8611 1.2622 -0.2101 H 0 0 0 0 0 0 0.0184 1.4619 0.5550 H 0 0 0 0 0 0 1.1068 0.9253 -0.6869 H 0 0 0 0 0 0 0.8018 3.3379 -2.8086 H 0 0 0 0 0 0 0.8753 1.5952 -2.9387 H 0 0 0 0 0 0 -0.5531 2.8283 -4.7194 H 0 0 0 0 0 0 -1.3418 1.4792 -3.9307 H 0 0 0 0 0 0 -4.1074 2.7682 -5.4388 H 0 0 0 0 0 0 -3.9544 4.5085 -5.7613 H 0 0 0 0 0 0 -2.5446 3.4599 -5.9198 H 0 0 0 0 0 0 -4.4236 7.1275 -2.3836 H 0 0 0 0 0 0 -6.5499 8.3476 -2.8072 H 0 0 0 0 0 0 -8.4398 7.1976 -3.9455 H 0 0 0 0 0 0 -8.2079 4.8245 -4.6523 H 0 0 0 0 0 0 -6.0919 3.5997 -4.2273 H 0 0 0 0 0 0 -1.6076 3.3779 0.0420 H 0 0 0 0 0 0 -0.4442 4.4034 -0.7899 H 0 0 0 0 0 0 3.1606 3.7676 -0.5262 H 0 0 0 0 0 0 -0.3387 2.3347 -1.3206 N 0 3 2 0 0 0 -1.0512 1.6241 -1.3973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 51 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03849494 > 8_R_26_10_7_9 > 51_R_10_25_11_52 > 31.7243 > 7.38089e-05 > 1 > 8_R_26_10_7_9 > 51_R_10_25_11_52 > 8_R_26_10_7_9 > 51_R_10_25_11_52 > ZINC03849494-1856 $$$$ ZINC03849494 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.1744 2.6255 3.4726 C 0 0 0 0 0 0 2.4068 2.1438 2.7232 C 0 0 0 0 0 0 3.4545 1.5672 3.4732 C 0 0 0 0 0 0 4.6228 1.1086 2.8400 C 0 0 0 0 0 0 4.7560 1.2230 1.4465 C 0 0 0 0 0 0 3.7194 1.7963 0.6884 C 0 0 0 0 0 0 2.5384 2.2635 1.3132 C 0 0 0 0 0 0 1.4384 2.8620 0.4499 C 0 0 2 0 0 0 0.8502 3.5437 1.0638 H 0 0 0 0 0 0 0.5444 1.7434 -0.1388 C 0 0 0 0 0 0 0.0870 2.2811 -2.5613 C 0 0 0 0 0 0 -1.0344 2.3377 -3.6387 C 0 0 0 0 0 0 -2.0991 3.2738 -3.1677 C 0 0 0 0 0 0 -2.2309 3.7198 -1.8803 C 0 0 0 0 0 0 -3.8671 4.5912 -3.0776 C 0 0 0 0 0 0 -3.1315 3.8168 -3.8936 N 0 0 0 0 0 0 -3.4274 3.6330 -5.3238 C 0 0 0 0 0 0 -5.0700 5.3655 -3.4213 C 0 0 0 0 0 0 -5.1130 6.7588 -3.1894 C 0 0 0 0 0 0 -6.2668 7.5037 -3.5024 C 0 0 0 0 0 0 -7.3927 6.8610 -4.0484 C 0 0 0 0 0 0 -7.3630 5.4743 -4.2825 C 0 0 0 0 0 0 -6.2078 4.7322 -3.9695 C 0 0 0 0 0 0 -1.3081 3.3540 -0.7557 C 0 0 0 0 0 0 1.9542 3.6305 -0.6132 O 0 0 0 0 0 0 0.2640 2.1863 3.0673 H 0 0 0 0 0 0 1.2237 2.3464 4.5268 H 0 0 0 0 0 0 1.1002 3.7128 3.4328 H 0 0 0 0 0 0 3.3774 1.4734 4.5483 H 0 0 0 0 0 0 5.4204 0.6721 3.4263 H 0 0 0 0 0 0 5.6586 0.8723 0.9644 H 0 0 0 0 0 0 3.8517 1.8710 -0.3815 H 0 0 0 0 0 0 0.0165 1.2591 0.6850 H 0 0 0 0 0 0 1.1730 0.9610 -0.5695 H 0 0 0 0 0 0 0.6938 3.1833 -2.6606 H 0 0 0 0 0 0 0.7598 1.4500 -2.7865 H 0 0 0 0 0 0 -0.6282 2.6776 -4.5947 H 0 0 0 0 0 0 -1.4730 1.3532 -3.8168 H 0 0 0 0 0 0 -4.2135 2.8855 -5.4412 H 0 0 0 0 0 0 -3.7621 4.5765 -5.7602 H 0 0 0 0 0 0 -2.5375 3.3051 -5.8607 H 0 0 0 0 0 0 -4.2570 7.2785 -2.7841 H 0 0 0 0 0 0 -6.2924 8.5717 -3.3313 H 0 0 0 0 0 0 -8.2787 7.4327 -4.2920 H 0 0 0 0 0 0 -8.2299 4.9838 -4.7047 H 0 0 0 0 0 0 -6.2069 3.6677 -4.1553 H 0 0 0 0 0 0 -1.8848 3.1176 0.1403 H 0 0 0 0 0 0 -0.6926 4.2276 -0.5356 H 0 0 0 0 0 0 2.6967 4.1243 -0.2694 H 0 0 0 0 0 0 -0.4603 2.1797 -1.1589 N 0 3 2 0 0 0 -1.0915 1.3908 -1.1971 H 0 0 0 0 0 0 -3.3290 4.5479 -1.8559 N 0 3 0 0 0 0 -3.7154 5.0571 -1.0671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 14 24 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 52 2 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 50 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03849494 > 8_R_25_10_7_9 > 50_R_10_24_11_51 > 112.582 > 8.24685e-05 > 1 > 8_R_25_10_7_9 > 50_R_10_24_11_51 > 8_R_25_10_7_9 > 50_R_10_24_11_51 > ZINC03849494-1857 $$$$ ZINC03849501 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.3195 1.9718 3.4789 C 0 0 0 0 0 0 -3.4536 1.3020 2.1966 N 0 0 0 0 0 0 -2.4753 1.2098 1.2127 C 0 0 0 0 0 0 -3.0291 0.5349 0.1669 C 0 0 0 0 0 0 -4.3332 0.1999 0.4654 N 0 0 0 0 0 0 -4.5426 0.6579 1.7048 C 0 0 0 0 0 0 -5.8183 0.4789 2.3938 C 0 0 0 0 0 0 -5.8663 0.0009 3.7222 C 0 0 0 0 0 0 -7.1045 -0.1612 4.3746 C 0 0 0 0 0 0 -8.3015 0.1494 3.7011 C 0 0 0 0 0 0 -8.2609 0.6171 2.3736 C 0 0 0 0 0 0 -7.0225 0.7789 1.7216 C 0 0 0 0 0 0 -2.3154 0.2233 -1.1104 C 0 0 0 0 0 0 -0.3038 1.1830 0.0132 C 0 0 0 0 0 0 -1.0926 1.7677 1.2129 C 0 0 0 0 0 0 -0.4039 1.0670 -2.5110 C 0 0 0 0 0 0 0.1378 -0.3346 -2.8809 C 0 0 1 0 0 0 -0.6791 -1.0515 -2.9781 H 0 0 0 0 0 0 0.8643 -0.2896 -4.2122 C 0 0 0 0 0 0 2.1928 0.1869 -4.2893 C 0 0 0 0 0 0 2.8581 0.2356 -5.5294 C 0 0 0 0 0 0 2.2008 -0.1909 -6.6986 C 0 0 0 0 0 0 0.8783 -0.6677 -6.6281 C 0 0 0 0 0 0 0.2110 -0.7174 -5.3888 C 0 0 0 0 0 0 0.9842 -0.7858 -1.8494 O 0 0 0 0 0 0 -3.0087 1.2547 4.2389 H 0 0 0 0 0 0 -2.5789 2.7687 3.4177 H 0 0 0 0 0 0 -4.2718 2.4147 3.7743 H 0 0 0 0 0 0 -4.9555 -0.2537 4.2431 H 0 0 0 0 0 0 -7.1386 -0.5289 5.3904 H 0 0 0 0 0 0 -9.2518 0.0227 4.2007 H 0 0 0 0 0 0 -9.1805 0.8485 1.8550 H 0 0 0 0 0 0 -6.9951 1.1326 0.7011 H 0 0 0 0 0 0 -2.9850 0.3443 -1.9632 H 0 0 0 0 0 0 -1.9851 -0.8161 -1.0971 H 0 0 0 0 0 0 0.0083 0.1683 0.2651 H 0 0 0 0 0 0 0.6093 1.7594 -0.1438 H 0 0 0 0 0 0 -0.5840 1.5367 2.1506 H 0 0 0 0 0 0 -1.1406 2.8555 1.1428 H 0 0 0 0 0 0 -1.0717 1.3997 -3.3077 H 0 0 0 0 0 0 0.4139 1.7898 -2.4960 H 0 0 0 0 0 0 2.7139 0.5154 -3.4008 H 0 0 0 0 0 0 3.8756 0.5970 -5.5871 H 0 0 0 0 0 0 2.7132 -0.1563 -7.6503 H 0 0 0 0 0 0 0.3794 -0.9989 -7.5286 H 0 0 0 0 0 0 -0.8025 -1.0917 -5.3580 H 0 0 0 0 0 0 1.4463 -1.5553 -2.1661 H 0 0 0 0 0 0 -1.1510 1.1489 -1.2243 N 0 3 1 0 0 0 -1.5822 2.0613 -1.2355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 48 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03849501 > 17_R_25_16_19_18 > 48_R_16_13_14_49 > 31.0747 > 6.29925e-05 > 1 > 17_R_25_16_19_18 > 48_R_16_13_14_49 > 17_R_25_16_19_18 > 48_R_16_13_14_49 > ZINC03849501-1858 $$$$ ZINC03849501 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.3250 1.9849 3.4264 C 0 0 0 0 0 0 -3.4704 1.3696 2.0976 N 0 0 0 0 0 0 -2.5558 1.3551 1.0735 C 0 0 0 0 0 0 -3.1361 0.7007 0.0209 C 0 0 0 0 0 0 -4.5731 0.7141 1.6961 C 0 0 0 0 0 0 -5.7968 0.4606 2.4727 C 0 0 0 0 0 0 -5.7408 -0.2156 3.7121 C 0 0 0 0 0 0 -6.9153 -0.4706 4.4460 C 0 0 0 0 0 0 -8.1616 -0.0523 3.9459 C 0 0 0 0 0 0 -8.2316 0.6211 2.7128 C 0 0 0 0 0 0 -7.0553 0.8740 1.9804 C 0 0 0 0 0 0 -2.4704 0.4651 -1.3026 C 0 0 0 0 0 0 -0.4140 1.3816 -0.1653 C 0 0 0 0 0 0 -1.1907 1.9598 1.0527 C 0 0 0 0 0 0 -0.4634 1.1594 -2.6791 C 0 0 0 0 0 0 -0.0976 -0.3005 -3.0422 C 0 0 1 0 0 0 -0.9912 -0.8626 -3.3203 H 0 0 0 0 0 0 0.8422 -0.3384 -4.2303 C 0 0 0 0 0 0 2.2298 -0.1310 -4.0552 C 0 0 0 0 0 0 3.0958 -0.1571 -5.1652 C 0 0 0 0 0 0 2.5822 -0.3900 -6.4543 C 0 0 0 0 0 0 1.2023 -0.5988 -6.6349 C 0 0 0 0 0 0 0.3335 -0.5734 -5.5269 C 0 0 0 0 0 0 0.4575 -0.9230 -1.9070 O 0 0 0 0 0 0 -3.0207 1.2261 4.1491 H 0 0 0 0 0 0 -2.5759 2.7766 3.3984 H 0 0 0 0 0 0 -4.2744 2.4220 3.7431 H 0 0 0 0 0 0 -4.7939 -0.5480 4.1129 H 0 0 0 0 0 0 -6.8648 -0.9869 5.3954 H 0 0 0 0 0 0 -9.0642 -0.2450 4.5109 H 0 0 0 0 0 0 -9.1921 0.9465 2.3363 H 0 0 0 0 0 0 -7.1353 1.4045 1.0428 H 0 0 0 0 0 0 -3.1685 0.6739 -2.1154 H 0 0 0 0 0 0 -2.2035 -0.5916 -1.3549 H 0 0 0 0 0 0 -0.0810 0.3750 0.0957 H 0 0 0 0 0 0 0.4994 1.9618 -0.3176 H 0 0 0 0 0 0 -0.6678 1.7374 1.9866 H 0 0 0 0 0 0 -1.2790 3.0471 0.9946 H 0 0 0 0 0 0 -1.0318 1.5845 -3.5089 H 0 0 0 0 0 0 0.4457 1.7617 -2.6203 H 0 0 0 0 0 0 2.6488 0.0460 -3.0748 H 0 0 0 0 0 0 4.1585 -0.0032 -5.0333 H 0 0 0 0 0 0 3.2489 -0.4140 -7.3061 H 0 0 0 0 0 0 0.8160 -0.7837 -7.6284 H 0 0 0 0 0 0 -0.7206 -0.7434 -5.6941 H 0 0 0 0 0 0 0.9153 -1.7063 -2.2073 H 0 0 0 0 0 0 -1.2521 1.3386 -1.4195 N 0 3 1 0 0 0 -1.6042 2.2817 -1.5129 H 0 0 0 0 0 0 -4.3873 0.3085 0.4369 N 0 3 0 0 0 0 -5.0812 -0.2270 -0.0758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 12 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 49 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 47 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03849501 > 16_R_24_15_18_17 > 47_R_15_12_13_48 > 111.837 > 6.76921e-05 > 1 > 16_R_24_15_18_17 > 47_R_15_12_13_48 > 16_R_24_15_18_17 > 47_R_15_12_13_48 > ZINC03849501-1859 $$$$ ZINC03849504 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 9.9711 5.3806 -2.6051 C 0 0 0 0 0 0 9.3061 4.3884 -1.7774 N 0 0 0 0 0 0 8.0096 3.9121 -1.9434 C 0 0 0 0 0 0 7.7977 2.9917 -0.9633 C 0 0 0 0 0 0 8.9307 2.8678 -0.1862 N 0 0 0 0 0 0 9.8106 3.7334 -0.7010 C 0 0 0 0 0 0 11.1465 3.9088 -0.1368 C 0 0 0 0 0 0 11.9402 2.7752 0.1403 C 0 0 0 0 0 0 13.2327 2.9262 0.6804 C 0 0 0 0 0 0 13.7364 4.2130 0.9510 C 0 0 0 0 0 0 12.9461 5.3480 0.6861 C 0 0 0 0 0 0 11.6537 5.1964 0.1459 C 0 0 0 0 0 0 6.5223 2.2356 -0.7702 C 0 0 0 0 0 0 5.8145 3.2988 -2.9244 C 0 0 0 0 0 0 6.9826 4.3174 -2.9419 C 0 0 0 0 0 0 4.1182 2.2339 -1.4266 C 0 0 0 0 0 0 3.4571 2.5823 -0.0819 C 0 0 2 0 0 0 3.9898 2.1046 0.7429 H 0 0 0 0 0 0 2.0135 2.1207 -0.0326 C 0 0 0 0 0 0 0.9889 2.9017 -0.6138 C 0 0 0 0 0 0 -0.3482 2.4617 -0.5717 C 0 0 0 0 0 0 -0.6687 1.2405 0.0503 C 0 0 0 0 0 0 0.3474 0.4589 0.6315 C 0 0 0 0 0 0 1.6853 0.8968 0.5906 C 0 0 0 0 0 0 3.5939 3.9814 0.0750 O 0 0 0 0 0 0 9.8345 6.3724 -2.1739 H 0 0 0 0 0 0 11.0382 5.1634 -2.6695 H 0 0 0 0 0 0 9.5639 5.3724 -3.6155 H 0 0 0 0 0 0 11.5542 1.7864 -0.0617 H 0 0 0 0 0 0 13.8372 2.0551 0.8899 H 0 0 0 0 0 0 14.7273 4.3288 1.3674 H 0 0 0 0 0 0 13.3316 6.3342 0.9027 H 0 0 0 0 0 0 11.0511 6.0726 -0.0409 H 0 0 0 0 0 0 6.2788 2.1813 0.2913 H 0 0 0 0 0 0 6.6441 1.2108 -1.1242 H 0 0 0 0 0 0 6.1057 2.3951 -3.4636 H 0 0 0 0 0 0 4.9681 3.7256 -3.4653 H 0 0 0 0 0 0 7.4146 4.3768 -3.9421 H 0 0 0 0 0 0 6.6181 5.3166 -2.6979 H 0 0 0 0 0 0 4.2123 1.1547 -1.5605 H 0 0 0 0 0 0 3.4634 2.5861 -2.2258 H 0 0 0 0 0 0 1.2154 3.8431 -1.0946 H 0 0 0 0 0 0 -1.1325 3.0608 -1.0137 H 0 0 0 0 0 0 -1.6961 0.9045 0.0850 H 0 0 0 0 0 0 0.0954 -0.4766 1.1121 H 0 0 0 0 0 0 2.4487 0.2827 1.0471 H 0 0 0 0 0 0 3.0508 4.2450 0.8128 H 0 0 0 0 0 0 5.4300 2.9158 -1.5283 N 0 3 1 0 0 0 5.2494 3.7841 -1.0301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 48 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03849504 > 17_S_25_16_19_18 > 48_R_16_13_14_49 > 25.5692 > 7.21065e-05 > 1 > 17_S_25_16_19_18 > 48_R_16_13_14_49 > 17_S_25_16_19_18 > 48_R_16_13_14_49 > ZINC03849504-1860 $$$$ ZINC03849504 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 9.9579 5.3271 -2.5857 C 0 0 0 0 0 0 9.2759 4.3397 -1.7333 N 0 0 0 0 0 0 7.9933 3.8619 -1.8535 C 0 0 0 0 0 0 7.7968 2.9685 -0.8361 C 0 0 0 0 0 0 9.8561 3.7453 -0.6766 C 0 0 0 0 0 0 11.2198 3.9574 -0.1666 C 0 0 0 0 0 0 12.1115 2.8689 -0.0367 C 0 0 0 0 0 0 13.4134 3.0629 0.4648 C 0 0 0 0 0 0 13.8364 4.3493 0.8455 C 0 0 0 0 0 0 12.9576 5.4407 0.7227 C 0 0 0 0 0 0 11.6569 5.2441 0.2201 C 0 0 0 0 0 0 6.5190 2.2221 -0.5950 C 0 0 0 0 0 0 5.8048 3.2032 -2.8163 C 0 0 0 0 0 0 6.9565 4.2494 -2.8554 C 0 0 0 0 0 0 4.1248 2.0847 -1.3241 C 0 0 0 0 0 0 3.3963 2.5175 -0.0387 C 0 0 2 0 0 0 3.8537 2.0514 0.8367 H 0 0 0 0 0 0 1.9340 2.1233 -0.0635 C 0 0 0 0 0 0 0.9804 2.9373 -0.7170 C 0 0 0 0 0 0 -0.3753 2.5576 -0.7435 C 0 0 0 0 0 0 -0.7856 1.3652 -0.1190 C 0 0 0 0 0 0 0.1589 0.5518 0.5341 C 0 0 0 0 0 0 1.5155 0.9285 0.5625 C 0 0 0 0 0 0 3.6002 3.9158 0.0691 O 0 0 0 0 0 0 9.9187 6.3086 -2.1106 H 0 0 0 0 0 0 11.0018 5.0399 -2.7290 H 0 0 0 0 0 0 9.4818 5.3831 -3.5644 H 0 0 0 0 0 0 11.8159 1.8734 -0.3346 H 0 0 0 0 0 0 14.0958 2.2281 0.5547 H 0 0 0 0 0 0 14.8373 4.5002 1.2283 H 0 0 0 0 0 0 13.2869 6.4291 1.0146 H 0 0 0 0 0 0 10.9969 6.0956 0.1362 H 0 0 0 0 0 0 6.2683 2.2571 0.4667 H 0 0 0 0 0 0 6.6683 1.1752 -0.8668 H 0 0 0 0 0 0 6.1092 2.3031 -3.3566 H 0 0 0 0 0 0 4.9508 3.6086 -3.3655 H 0 0 0 0 0 0 7.3948 4.3027 -3.8550 H 0 0 0 0 0 0 6.5910 5.2517 -2.6194 H 0 0 0 0 0 0 4.2528 1.0013 -1.3718 H 0 0 0 0 0 0 3.4921 2.3531 -2.1731 H 0 0 0 0 0 0 1.2690 3.8590 -1.2019 H 0 0 0 0 0 0 -1.1082 3.1804 -1.2389 H 0 0 0 0 0 0 -1.8281 1.0763 -0.1362 H 0 0 0 0 0 0 -0.1652 -0.3603 1.0172 H 0 0 0 0 0 0 2.2184 0.2884 1.0765 H 0 0 0 0 0 0 2.9627 4.2466 0.7018 H 0 0 0 0 0 0 5.4132 2.8186 -1.4163 N 0 3 1 0 0 0 5.1220 3.6762 -0.9412 H 0 0 0 0 0 0 8.9740 2.9063 -0.1274 N 0 3 0 0 0 0 9.1841 2.3492 0.6950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 12 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 49 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 47 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03849504 > 16_S_24_15_18_17 > 47_R_15_12_13_48 > 106.386 > 9.8342e-05 > 1 > 16_S_24_15_18_17 > 47_R_15_12_13_48 > 16_S_24_15_18_17 > 47_R_15_12_13_48 > ZINC03849504-1861 $$$$ ZINC03849515 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -9.6220 -0.0722 4.4025 C 0 0 0 0 0 0 -8.2921 0.1134 3.7007 C 0 0 0 0 0 0 -8.2531 0.5769 2.3701 C 0 0 0 0 0 0 -7.0166 0.7443 1.7166 C 0 0 0 0 0 0 -5.8100 0.4539 2.3877 C 0 0 0 0 0 0 -5.8538 -0.0213 3.7166 C 0 0 0 0 0 0 -7.0897 -0.1893 4.3712 C 0 0 0 0 0 0 -4.5362 0.6401 1.6975 C 0 0 0 0 0 0 -4.3234 0.1796 0.4595 N 0 0 0 0 0 0 -3.0220 0.5242 0.1598 C 0 0 0 0 0 0 -2.4744 1.2092 1.2022 C 0 0 0 0 0 0 -3.4528 1.2955 2.1865 N 0 0 0 0 0 0 -3.3238 1.9695 3.4672 C 0 0 0 0 0 0 -1.0954 1.7760 1.2014 C 0 0 0 0 0 0 -0.3019 1.1922 0.0044 C 0 0 0 0 0 0 -2.3058 0.2130 -1.1160 C 0 0 0 0 0 0 -0.4005 1.0659 -2.5194 C 0 0 0 0 0 0 0.1531 -0.3326 -2.8832 C 0 0 1 0 0 0 -0.6576 -1.0570 -2.9768 H 0 0 0 0 0 0 0.8785 -0.2873 -4.2151 C 0 0 0 0 0 0 2.2028 0.2003 -4.2951 C 0 0 0 0 0 0 2.8670 0.2492 -5.5358 C 0 0 0 0 0 0 2.2128 -0.1883 -6.7027 C 0 0 0 0 0 0 0.8946 -0.6763 -6.6293 C 0 0 0 0 0 0 0.2284 -0.7261 -5.3895 C 0 0 0 0 0 0 1.0040 -0.7718 -1.8503 O 0 0 0 0 0 0 -10.0003 -1.0805 4.2322 H 0 0 0 0 0 0 -9.5214 0.0793 5.4777 H 0 0 0 0 0 0 -10.3616 0.6385 4.0322 H 0 0 0 0 0 0 -9.1705 0.8020 1.8448 H 0 0 0 0 0 0 -6.9927 1.0952 0.6952 H 0 0 0 0 0 0 -4.9411 -0.2695 4.2370 H 0 0 0 0 0 0 -7.1120 -0.5566 5.3876 H 0 0 0 0 0 0 -3.0074 1.2566 4.2289 H 0 0 0 0 0 0 -2.5894 2.7720 3.4040 H 0 0 0 0 0 0 -4.2795 2.4055 3.7616 H 0 0 0 0 0 0 -0.5860 1.5517 2.1403 H 0 0 0 0 0 0 -1.1504 2.8632 1.1275 H 0 0 0 0 0 0 0.0173 0.1807 0.2605 H 0 0 0 0 0 0 0.6072 1.7743 -0.1546 H 0 0 0 0 0 0 -2.9761 0.3256 -1.9694 H 0 0 0 0 0 0 -1.9677 -0.8239 -1.0987 H 0 0 0 0 0 0 -1.0711 1.3895 -3.3176 H 0 0 0 0 0 0 0.4111 1.7957 -2.5074 H 0 0 0 0 0 0 2.7214 0.5375 -3.4084 H 0 0 0 0 0 0 3.8813 0.6192 -5.5957 H 0 0 0 0 0 0 2.7244 -0.1535 -7.6548 H 0 0 0 0 0 0 0.3981 -1.0159 -7.5280 H 0 0 0 0 0 0 -0.7818 -1.1091 -5.3564 H 0 0 0 0 0 0 1.4721 -1.5390 -2.1634 H 0 0 0 0 0 0 -1.1485 1.1469 -1.2332 N 0 3 2 0 0 0 -1.5868 2.0558 -1.2477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 51 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03849515 > 18_R_26_17_20_19 > 51_R_17_16_15_52 > 28.6943 > 7.51128e-05 > 1 > 18_R_26_17_20_19 > 51_R_17_16_15_52 > 18_R_26_17_20_19 > 51_R_17_16_15_52 > ZINC03849515-1862 $$$$ ZINC03849515 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -9.4507 -0.2976 4.6966 C 0 0 0 0 0 0 -8.1870 -0.0260 3.9047 C 0 0 0 0 0 0 -8.2570 0.6353 2.6634 C 0 0 0 0 0 0 -7.0814 0.8876 1.9304 C 0 0 0 0 0 0 -5.8217 0.4850 2.4271 C 0 0 0 0 0 0 -5.7635 -0.1801 3.6715 C 0 0 0 0 0 0 -6.9366 -0.4350 4.4067 C 0 0 0 0 0 0 -4.5990 0.7364 1.6490 C 0 0 0 0 0 0 -3.1593 0.7109 -0.0251 C 0 0 0 0 0 0 -2.5836 1.3749 1.0229 C 0 0 0 0 0 0 -3.4985 1.3970 2.0451 N 0 0 0 0 0 0 -3.3528 2.0240 3.3680 C 0 0 0 0 0 0 -1.2203 1.9789 1.0024 C 0 0 0 0 0 0 -0.4325 1.3831 -0.1960 C 0 0 0 0 0 0 -2.4825 0.4687 -1.3431 C 0 0 0 0 0 0 -0.4587 1.1668 -2.7056 C 0 0 0 0 0 0 -0.1401 -0.2964 -3.0973 C 0 0 1 0 0 0 -1.0438 -0.8072 -3.4357 H 0 0 0 0 0 0 0.8545 -0.3445 -4.2391 C 0 0 0 0 0 0 2.2393 -0.2060 -3.9901 C 0 0 0 0 0 0 3.1578 -0.2408 -5.0567 C 0 0 0 0 0 0 2.6996 -0.4139 -6.3758 C 0 0 0 0 0 0 1.3227 -0.5543 -6.6298 C 0 0 0 0 0 0 0.4013 -0.5199 -5.5654 C 0 0 0 0 0 0 0.3240 -0.9775 -1.9554 O 0 0 0 0 0 0 -9.8636 -1.2714 4.4313 H 0 0 0 0 0 0 -9.2497 -0.2934 5.7687 H 0 0 0 0 0 0 -10.2096 0.4604 4.4986 H 0 0 0 0 0 0 -9.2153 0.9550 2.2761 H 0 0 0 0 0 0 -7.1633 1.4100 0.9887 H 0 0 0 0 0 0 -4.8151 -0.5040 4.0757 H 0 0 0 0 0 0 -6.8761 -0.9444 5.3593 H 0 0 0 0 0 0 -3.0428 1.2727 4.0959 H 0 0 0 0 0 0 -2.6059 2.8176 3.3301 H 0 0 0 0 0 0 -4.3028 2.4605 3.6833 H 0 0 0 0 0 0 -0.7052 1.7755 1.9438 H 0 0 0 0 0 0 -1.3118 3.0633 0.9163 H 0 0 0 0 0 0 -0.1059 0.3762 0.0726 H 0 0 0 0 0 0 0.4837 1.9610 -0.3394 H 0 0 0 0 0 0 -3.1754 0.6709 -2.1625 H 0 0 0 0 0 0 -2.2173 -0.5896 -1.3857 H 0 0 0 0 0 0 -0.9944 1.6331 -3.5348 H 0 0 0 0 0 0 0.4709 1.7331 -2.6163 H 0 0 0 0 0 0 2.6169 -0.0755 -2.9857 H 0 0 0 0 0 0 4.2184 -0.1394 -4.8688 H 0 0 0 0 0 0 3.4065 -0.4448 -7.1944 H 0 0 0 0 0 0 0.9791 -0.6936 -7.6462 H 0 0 0 0 0 0 -0.6493 -0.6371 -5.7898 H 0 0 0 0 0 0 0.7871 -1.7584 -2.2557 H 0 0 0 0 0 0 -1.2611 1.3426 -1.4541 N 0 3 2 0 0 0 -1.6062 2.2895 -1.5367 H 0 0 0 0 0 0 -4.4114 0.3194 0.3936 N 0 3 0 0 0 0 -5.1069 -0.2242 -0.1080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 11 1 0 0 0 8 52 2 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03849515 > 17_R_25_16_19_18 > 50_R_16_15_14_51 > 101.585 > 6.88412e-05 > 1 > 17_R_25_16_19_18 > 50_R_16_15_14_51 > 17_R_25_16_19_18 > 50_R_16_15_14_51 > ZINC03849515-1863 $$$$ ZINC03849518 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 15.1325 4.2683 1.5335 C 0 0 0 0 0 0 13.7391 4.1239 0.9565 C 0 0 0 0 0 0 12.9519 5.2675 0.7119 C 0 0 0 0 0 0 11.6570 5.1324 0.1742 C 0 0 0 0 0 0 11.1413 3.8535 -0.1292 C 0 0 0 0 0 0 11.9297 2.7114 0.1242 C 0 0 0 0 0 0 13.2247 2.8450 0.6617 C 0 0 0 0 0 0 9.8030 3.6962 -0.6926 C 0 0 0 0 0 0 8.9186 2.8274 -0.1908 N 0 0 0 0 0 0 7.7849 2.9718 -0.9632 C 0 0 0 0 0 0 8.0002 3.9082 -1.9272 C 0 0 0 0 0 0 9.3008 4.3720 -1.7571 N 0 0 0 0 0 0 9.9711 5.3730 -2.5698 C 0 0 0 0 0 0 6.9748 4.3350 -2.9184 C 0 0 0 0 0 0 5.8014 3.3224 -2.9164 C 0 0 0 0 0 0 6.5058 2.2196 -0.7811 C 0 0 0 0 0 0 4.1010 2.2421 -1.4343 C 0 0 0 0 0 0 3.4434 2.5718 -0.0831 C 0 0 2 0 0 0 3.9747 2.0780 0.7330 H 0 0 0 0 0 0 1.9975 2.1168 -0.0394 C 0 0 0 0 0 0 0.9761 2.9125 -0.6063 C 0 0 0 0 0 0 -0.3631 2.4786 -0.5696 C 0 0 0 0 0 0 -0.6891 1.2490 0.0327 C 0 0 0 0 0 0 0.3238 0.4528 0.5996 C 0 0 0 0 0 0 1.6639 0.8846 0.5640 C 0 0 0 0 0 0 3.5875 3.9674 0.0964 O 0 0 0 0 0 0 15.2038 5.1530 2.1670 H 0 0 0 0 0 0 15.3957 3.4010 2.1399 H 0 0 0 0 0 0 15.8652 4.3608 0.7314 H 0 0 0 0 0 0 13.3375 6.2512 0.9399 H 0 0 0 0 0 0 11.0593 6.0153 0.0045 H 0 0 0 0 0 0 11.5379 1.7286 -0.0949 H 0 0 0 0 0 0 13.8198 1.9622 0.8484 H 0 0 0 0 0 0 9.8425 6.3584 -2.1219 H 0 0 0 0 0 0 11.0366 5.1494 -2.6397 H 0 0 0 0 0 0 9.5620 5.3842 -3.5793 H 0 0 0 0 0 0 7.4065 4.4082 -3.9177 H 0 0 0 0 0 0 6.6158 5.3321 -2.6580 H 0 0 0 0 0 0 6.0873 2.4262 -3.4707 H 0 0 0 0 0 0 4.9568 3.7625 -3.4492 H 0 0 0 0 0 0 6.2633 2.1490 0.2797 H 0 0 0 0 0 0 6.6215 1.2002 -1.1522 H 0 0 0 0 0 0 4.1890 1.1648 -1.5862 H 0 0 0 0 0 0 3.4471 2.6112 -2.2267 H 0 0 0 0 0 0 1.2069 3.8605 -1.0719 H 0 0 0 0 0 0 -1.1449 3.0889 -1.0007 H 0 0 0 0 0 0 -1.7181 0.9177 0.0632 H 0 0 0 0 0 0 0.0677 -0.4891 1.0651 H 0 0 0 0 0 0 2.4248 0.2592 1.0093 H 0 0 0 0 0 0 3.0473 4.2217 0.8397 H 0 0 0 0 0 0 5.4164 2.9184 -1.5263 N 0 3 2 0 0 0 5.2414 3.7793 -1.0135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 51 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03849518 > 18_S_26_17_20_19 > 51_R_17_16_15_52 > 23.201 > 8.83512e-05 > 1 > 18_S_26_17_20_19 > 51_R_17_16_15_52 > 18_S_26_17_20_19 > 51_R_17_16_15_52 > ZINC03849518-1864 $$$$ ZINC03849518 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 15.2283 4.4653 1.4226 C 0 0 0 0 0 0 13.8255 4.2615 0.8855 C 0 0 0 0 0 0 12.9439 5.3543 0.7782 C 0 0 0 0 0 0 11.6441 5.1651 0.2715 C 0 0 0 0 0 0 11.2078 3.8855 -0.1365 C 0 0 0 0 0 0 12.1001 2.7960 -0.0255 C 0 0 0 0 0 0 13.4012 2.9814 0.4799 C 0 0 0 0 0 0 9.8443 3.6815 -0.6488 C 0 0 0 0 0 0 7.7834 2.9076 -0.8178 C 0 0 0 0 0 0 7.9799 3.8188 -1.8184 C 0 0 0 0 0 0 9.2621 4.2935 -1.6930 N 0 0 0 0 0 0 9.9407 5.2955 -2.5305 C 0 0 0 0 0 0 6.9456 4.2235 -2.8131 C 0 0 0 0 0 0 5.8016 3.1734 -2.8062 C 0 0 0 0 0 0 6.5010 2.1611 -0.5934 C 0 0 0 0 0 0 4.1053 2.0464 -1.3417 C 0 0 0 0 0 0 3.3930 2.4402 -0.0345 C 0 0 2 0 0 0 3.8250 1.9051 0.8141 H 0 0 0 0 0 0 1.9145 2.1163 -0.0802 C 0 0 0 0 0 0 1.0017 3.0081 -0.6891 C 0 0 0 0 0 0 -0.3701 2.6941 -0.7361 C 0 0 0 0 0 0 -0.8373 1.4905 -0.1766 C 0 0 0 0 0 0 0.0664 0.5999 0.4320 C 0 0 0 0 0 0 1.4390 0.9105 0.4807 C 0 0 0 0 0 0 3.6644 3.8191 0.1516 O 0 0 0 0 0 0 15.2561 5.2781 2.1494 H 0 0 0 0 0 0 15.5957 3.5648 1.9162 H 0 0 0 0 0 0 15.9127 4.7118 0.6100 H 0 0 0 0 0 0 13.2659 6.3413 1.0825 H 0 0 0 0 0 0 10.9841 6.0176 0.1999 H 0 0 0 0 0 0 11.8059 1.8062 -0.3423 H 0 0 0 0 0 0 14.0792 2.1412 0.5502 H 0 0 0 0 0 0 9.8978 6.2696 -2.0408 H 0 0 0 0 0 0 10.9851 5.0138 -2.6795 H 0 0 0 0 0 0 9.4623 5.3647 -3.5074 H 0 0 0 0 0 0 7.3861 4.3036 -3.8089 H 0 0 0 0 0 0 6.5703 5.2142 -2.5490 H 0 0 0 0 0 0 6.1163 2.2846 -3.3588 H 0 0 0 0 0 0 4.9532 3.5862 -3.3583 H 0 0 0 0 0 0 6.2449 2.1862 0.4678 H 0 0 0 0 0 0 6.6506 1.1161 -0.8743 H 0 0 0 0 0 0 4.2170 0.9643 -1.4356 H 0 0 0 0 0 0 3.4716 2.3594 -2.1746 H 0 0 0 0 0 0 1.3331 3.9402 -1.1245 H 0 0 0 0 0 0 -1.0720 3.3760 -1.1976 H 0 0 0 0 0 0 -1.8922 1.2520 -0.2096 H 0 0 0 0 0 0 -0.3016 -0.3207 0.8652 H 0 0 0 0 0 0 2.1091 0.2109 0.9598 H 0 0 0 0 0 0 3.0288 4.1499 0.7879 H 0 0 0 0 0 0 5.4005 2.7694 -1.4159 N 0 3 2 0 0 0 5.1062 3.6211 -0.9279 H 0 0 0 0 0 0 8.9633 2.8329 -0.1121 N 0 3 0 0 0 0 9.1820 2.2647 0.7003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 11 1 0 0 0 8 52 2 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03849518 > 17_S_25_16_19_18 > 50_R_16_15_14_51 > 94.9027 > 0.000103375 > 1 > 17_S_25_16_19_18 > 50_R_16_15_14_51 > 17_S_25_16_19_18 > 50_R_16_15_14_51 > ZINC03849518-1865 $$$$ ZINC03849533 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.7731 -5.3585 -2.2981 C 0 0 0 0 0 0 0.8189 -4.0930 -1.5081 C 0 0 0 0 0 0 0.7913 -2.8768 -2.0533 N 0 0 0 0 0 0 0.8550 -2.0153 -0.9749 C 0 0 0 0 0 0 0.9228 -2.7276 0.1867 C 0 0 0 0 0 0 0.8887 -4.0739 -0.1591 N 0 0 0 0 0 0 0.9238 -5.2162 0.7361 C 0 0 0 0 0 0 0.9781 -2.1119 1.5402 C 0 0 0 0 0 0 1.3234 -0.6077 1.4051 C 0 0 0 0 0 0 0.8557 -0.5214 -1.0536 C 0 0 0 0 0 0 0.5532 1.5202 0.3283 C 0 0 0 0 0 0 -0.5138 2.0152 1.3195 C 0 0 1 0 0 0 -0.2098 1.8020 2.3461 H 0 0 0 0 0 0 -0.7385 3.5102 1.1999 C 0 0 0 0 0 0 -1.5735 4.0332 0.1893 C 0 0 0 0 0 0 -1.7692 5.4234 0.0807 C 0 0 0 0 0 0 -1.1393 6.3188 0.9728 C 0 0 0 0 0 0 -0.3064 5.7847 1.9807 C 0 0 0 0 0 0 -0.1058 4.3955 2.0966 C 0 0 0 0 0 0 -1.3472 7.7748 0.8557 C 0 0 0 0 0 0 -0.2686 8.6758 1.0090 C 0 0 0 0 0 0 -0.4646 10.0663 0.8969 C 0 0 0 0 0 0 -1.7479 10.5769 0.6299 C 0 0 0 0 0 0 -2.8319 9.6937 0.4755 C 0 0 0 0 0 0 -2.6304 8.3041 0.5875 C 0 0 0 0 0 0 -1.6815 1.2614 1.0581 O 0 0 0 0 0 0 -0.1442 -5.9055 -2.0808 H 0 0 0 0 0 0 0.7993 -5.1388 -3.3658 H 0 0 0 0 0 0 1.6290 -5.9881 -2.0549 H 0 0 0 0 0 0 0.1242 -5.9125 0.4811 H 0 0 0 0 0 0 1.8826 -5.7271 0.6414 H 0 0 0 0 0 0 0.7904 -4.9019 1.7707 H 0 0 0 0 0 0 0.0126 -2.2373 2.0328 H 0 0 0 0 0 0 1.7178 -2.6167 2.1638 H 0 0 0 0 0 0 2.3893 -0.4949 1.1968 H 0 0 0 0 0 0 1.1407 -0.1130 2.3595 H 0 0 0 0 0 0 0.1131 -0.1814 -1.7774 H 0 0 0 0 0 0 1.8282 -0.1672 -1.3990 H 0 0 0 0 0 0 1.5414 1.9182 0.5661 H 0 0 0 0 0 0 0.2989 1.9009 -0.6633 H 0 0 0 0 0 0 -2.0705 3.3785 -0.5128 H 0 0 0 0 0 0 -2.4055 5.8091 -0.7037 H 0 0 0 0 0 0 0.1757 6.4505 2.6830 H 0 0 0 0 0 0 0.5339 4.0260 2.8854 H 0 0 0 0 0 0 0.7256 8.3028 1.2057 H 0 0 0 0 0 0 0.3703 10.7422 1.0141 H 0 0 0 0 0 0 -1.9007 11.6435 0.5442 H 0 0 0 0 0 0 -3.8195 10.0829 0.2733 H 0 0 0 0 0 0 -3.4769 7.6428 0.4755 H 0 0 0 0 0 0 -2.4062 1.6782 1.5160 H 0 0 0 0 0 0 0.5530 0.0397 0.2956 N 0 3 2 0 0 0 -0.4291 -0.1708 0.4570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 51 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03849533 > 12_R_26_11_14_13 > 51_R_11_10_9_52 > 13.106 > 0.000127025 > 1 > 12_R_26_11_14_13 > 51_R_11_10_9_52 > 12_R_26_11_14_13 > 51_R_11_10_9_52 > ZINC03849533-1866 $$$$ ZINC03849533 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.6937 -5.3511 -2.3865 C 0 0 0 0 0 0 0.7588 -4.1063 -1.5581 C 0 0 0 0 0 0 0.8142 -1.9614 -0.9632 C 0 0 0 0 0 0 0.8945 -2.7145 0.1700 C 0 0 0 0 0 0 0.8446 -4.0282 -0.2187 N 0 0 0 0 0 0 0.8793 -5.2214 0.6400 C 0 0 0 0 0 0 0.9772 -2.1663 1.5543 C 0 0 0 0 0 0 1.3853 -0.6699 1.4765 C 0 0 0 0 0 0 0.8252 -0.4616 -0.9843 C 0 0 0 0 0 0 0.7103 1.5475 0.5059 C 0 0 0 0 0 0 -0.4420 2.0237 1.4077 C 0 0 1 0 0 0 -0.2138 1.8271 2.4581 H 0 0 0 0 0 0 -0.6957 3.5091 1.2538 C 0 0 0 0 0 0 -1.5211 3.9976 0.2177 C 0 0 0 0 0 0 -1.7378 5.3819 0.0783 C 0 0 0 0 0 0 -1.1393 6.3052 0.9631 C 0 0 0 0 0 0 -0.3173 5.8057 1.9967 C 0 0 0 0 0 0 -0.0957 4.4230 2.1447 C 0 0 0 0 0 0 -1.3694 7.7547 0.8129 C 0 0 0 0 0 0 -0.3086 8.6769 0.9663 C 0 0 0 0 0 0 -0.5258 10.0612 0.8224 C 0 0 0 0 0 0 -1.8124 10.5444 0.5231 C 0 0 0 0 0 0 -2.8788 9.6403 0.3686 C 0 0 0 0 0 0 -2.6565 8.2569 0.5124 C 0 0 0 0 0 0 -1.5559 1.2193 1.0555 O 0 0 0 0 0 0 -0.2389 -5.8727 -2.1666 H 0 0 0 0 0 0 0.7317 -5.0927 -3.4451 H 0 0 0 0 0 0 1.5421 -5.9889 -2.1339 H 0 0 0 0 0 0 0.0608 -5.8928 0.3738 H 0 0 0 0 0 0 1.8296 -5.7407 0.5043 H 0 0 0 0 0 0 0.7710 -4.9437 1.6887 H 0 0 0 0 0 0 0.0060 -2.2836 2.0391 H 0 0 0 0 0 0 1.7004 -2.7346 2.1430 H 0 0 0 0 0 0 2.4570 -0.5954 1.2751 H 0 0 0 0 0 0 1.2307 -0.2106 2.4557 H 0 0 0 0 0 0 0.0312 -0.0948 -1.6391 H 0 0 0 0 0 0 1.7789 -0.1208 -1.3939 H 0 0 0 0 0 0 1.6800 1.8991 0.8647 H 0 0 0 0 0 0 0.5718 1.9869 -0.4847 H 0 0 0 0 0 0 -2.0000 3.3276 -0.4817 H 0 0 0 0 0 0 -2.3678 5.7447 -0.7225 H 0 0 0 0 0 0 0.1377 6.4953 2.6950 H 0 0 0 0 0 0 0.5334 4.0855 2.9562 H 0 0 0 0 0 0 0.6884 8.3274 1.1894 H 0 0 0 0 0 0 0.2945 10.7548 0.9413 H 0 0 0 0 0 0 -1.9816 11.6067 0.4143 H 0 0 0 0 0 0 -3.8691 10.0103 0.1433 H 0 0 0 0 0 0 -3.4918 7.5815 0.4009 H 0 0 0 0 0 0 -2.3315 1.6234 1.4471 H 0 0 0 0 0 0 0.6352 0.0698 0.4067 N 0 3 2 0 0 0 -0.3642 -0.0227 0.6180 H 0 0 0 0 0 0 0.7381 -2.8451 -2.0153 N 0 3 0 0 0 0 0.6752 -2.6182 -3.0034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 5 1 0 0 0 2 52 2 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 3 52 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 50 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03849533 > 11_R_25_10_13_12 > 50_R_10_9_8_51 > 93.6561 > 9.44559e-05 > 1 > 11_R_25_10_13_12 > 50_R_10_9_8_51 > 11_R_25_10_13_12 > 50_R_10_9_8_51 > ZINC03849533-1867 $$$$ ZINC03849537 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.0826 1.7781 -4.8378 C 0 0 0 0 0 0 -1.1965 1.8151 -3.3500 C 0 0 0 0 0 0 -2.2810 2.2368 -2.6991 N 0 0 0 0 0 0 -1.9517 2.1053 -1.3637 C 0 0 0 0 0 0 -0.6859 1.6126 -1.2416 C 0 0 0 0 0 0 -0.2004 1.4156 -2.5295 N 0 0 0 0 0 0 1.0994 0.8947 -2.9124 C 0 0 0 0 0 0 -0.0262 1.3226 0.0602 C 0 0 0 0 0 0 -0.8255 1.9959 1.2043 C 0 0 0 0 0 0 -2.8399 2.4517 -0.2120 C 0 0 0 0 0 0 -3.0963 2.1199 2.2443 C 0 0 0 0 0 0 -4.3484 1.2266 2.2800 C 0 0 2 0 0 0 -5.0556 1.5257 1.5038 H 0 0 0 0 0 0 -5.0598 1.3142 3.6166 C 0 0 0 0 0 0 -4.6161 0.5536 4.7196 C 0 0 0 0 0 0 -5.2777 0.6494 5.9589 C 0 0 0 0 0 0 -6.3909 1.5024 6.1254 C 0 0 0 0 0 0 -6.8270 2.2584 5.0150 C 0 0 0 0 0 0 -6.1714 2.1678 3.7719 C 0 0 0 0 0 0 -7.0814 1.5998 7.4256 C 0 0 0 0 0 0 -7.5054 2.8509 7.9293 C 0 0 0 0 0 0 -8.1643 2.9465 9.1707 C 0 0 0 0 0 0 -8.4101 1.7869 9.9281 C 0 0 0 0 0 0 -7.9954 0.5343 9.4406 C 0 0 0 0 0 0 -7.3360 0.4442 8.1992 C 0 0 0 0 0 0 -3.9085 -0.0828 1.9759 O 0 0 0 0 0 0 -0.9891 0.7486 -5.1831 H 0 0 0 0 0 0 -1.9693 2.2170 -5.2961 H 0 0 0 0 0 0 -0.2101 2.3435 -5.1650 H 0 0 0 0 0 0 0.9786 0.1011 -3.6506 H 0 0 0 0 0 0 1.7017 1.6937 -3.3458 H 0 0 0 0 0 0 1.6226 0.4855 -2.0487 H 0 0 0 0 0 0 0.0141 0.2426 0.2105 H 0 0 0 0 0 0 1.0055 1.6783 0.0581 H 0 0 0 0 0 0 -0.4874 1.5855 2.1573 H 0 0 0 0 0 0 -0.6047 3.0649 1.2286 H 0 0 0 0 0 0 -2.8833 3.5354 -0.0937 H 0 0 0 0 0 0 -3.8561 2.1097 -0.4103 H 0 0 0 0 0 0 -2.4993 1.8996 3.1313 H 0 0 0 0 0 0 -3.3561 3.1783 2.3047 H 0 0 0 0 0 0 -3.7666 -0.1088 4.6297 H 0 0 0 0 0 0 -4.9213 0.0658 6.7963 H 0 0 0 0 0 0 -7.6855 2.9079 5.1153 H 0 0 0 0 0 0 -6.5400 2.7575 2.9447 H 0 0 0 0 0 0 -7.3186 3.7534 7.3663 H 0 0 0 0 0 0 -8.4805 3.9103 9.5432 H 0 0 0 0 0 0 -8.9165 1.8579 10.8804 H 0 0 0 0 0 0 -8.1858 -0.3588 10.0185 H 0 0 0 0 0 0 -7.0344 -0.5276 7.8371 H 0 0 0 0 0 0 -4.6314 -0.6800 2.1472 H 0 0 0 0 0 0 -2.3026 1.8191 1.0296 N 0 3 2 0 0 0 -2.4619 0.8208 0.9187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 51 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03849537 > 12_S_26_11_14_13 > 51_R_11_10_9_52 > 12.7113 > 5.08562e-05 > 1 > 12_S_26_11_14_13 > 51_R_11_10_9_52 > 12_S_26_11_14_13 > 51_R_11_10_9_52 > ZINC03849537-1868 $$$$ ZINC03849537 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.8116 1.6603 -4.8901 C 0 0 0 0 0 0 -1.0350 1.7324 -3.4119 C 0 0 0 0 0 0 -1.9903 2.0806 -1.4305 C 0 0 0 0 0 0 -0.7317 1.6053 -1.2137 C 0 0 0 0 0 0 -0.1692 1.3851 -2.4441 N 0 0 0 0 0 0 1.1715 0.8570 -2.7377 C 0 0 0 0 0 0 -0.1371 1.3497 0.1286 C 0 0 0 0 0 0 -0.9787 2.0949 1.1996 C 0 0 0 0 0 0 -2.9569 2.4442 -0.3419 C 0 0 0 0 0 0 -3.2900 2.3280 2.1459 C 0 0 0 0 0 0 -4.5174 1.4001 2.2130 C 0 0 2 0 0 0 -5.2676 1.7027 1.4791 H 0 0 0 0 0 0 -5.1698 1.4284 3.5795 C 0 0 0 0 0 0 -4.6721 0.6294 4.6318 C 0 0 0 0 0 0 -5.2797 0.6717 5.9012 C 0 0 0 0 0 0 -6.3907 1.5072 6.1490 C 0 0 0 0 0 0 -6.8812 2.3009 5.0892 C 0 0 0 0 0 0 -6.2807 2.2646 3.8161 C 0 0 0 0 0 0 -7.0241 1.5478 7.4808 C 0 0 0 0 0 0 -7.4341 2.7747 8.0517 C 0 0 0 0 0 0 -8.0383 2.8158 9.3234 C 0 0 0 0 0 0 -8.2427 1.6255 10.0443 C 0 0 0 0 0 0 -7.8416 0.3965 9.4902 C 0 0 0 0 0 0 -7.2369 0.3605 8.2185 C 0 0 0 0 0 0 -4.0499 0.1160 1.8367 O 0 0 0 0 0 0 -0.7071 0.6138 -5.1803 H 0 0 0 0 0 0 -1.6575 2.1064 -5.4139 H 0 0 0 0 0 0 0.1011 2.2048 -5.1368 H 0 0 0 0 0 0 1.0986 0.0433 -3.4616 H 0 0 0 0 0 0 1.7941 1.6523 -3.1513 H 0 0 0 0 0 0 1.6398 0.4720 -1.8316 H 0 0 0 0 0 0 -0.1310 0.2737 0.3133 H 0 0 0 0 0 0 0.9020 1.6847 0.1517 H 0 0 0 0 0 0 -0.6830 1.7276 2.1857 H 0 0 0 0 0 0 -0.7289 3.1588 1.1871 H 0 0 0 0 0 0 -3.0608 3.5312 -0.3156 H 0 0 0 0 0 0 -3.9378 2.0217 -0.5689 H 0 0 0 0 0 0 -2.7136 2.1857 3.0628 H 0 0 0 0 0 0 -3.5757 3.3816 2.1277 H 0 0 0 0 0 0 -3.8236 -0.0241 4.4875 H 0 0 0 0 0 0 -4.8853 0.0599 6.7012 H 0 0 0 0 0 0 -7.7408 2.9363 5.2547 H 0 0 0 0 0 0 -6.6959 2.8829 3.0331 H 0 0 0 0 0 0 -7.2798 3.7013 7.5191 H 0 0 0 0 0 0 -8.3452 3.7609 9.7485 H 0 0 0 0 0 0 -8.7076 1.6547 11.0201 H 0 0 0 0 0 0 -8.0015 -0.5196 10.0411 H 0 0 0 0 0 0 -6.9464 -0.5950 7.8076 H 0 0 0 0 0 0 -4.7073 -0.5208 2.1205 H 0 0 0 0 0 0 -2.4567 1.9359 0.9807 N 0 3 2 0 0 0 -2.6567 0.9313 1.0020 H 0 0 0 0 0 0 -2.1490 2.1560 -2.7956 N 0 3 0 0 0 0 -2.9682 2.4790 -3.3018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 5 1 0 0 0 2 52 2 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 3 52 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 50 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03849537 > 11_S_25_10_13_12 > 50_R_10_9_8_51 > 94.554 > 7.99901e-05 > 1 > 11_S_25_10_13_12 > 50_R_10_9_8_51 > 11_S_25_10_13_12 > 50_R_10_9_8_51 > ZINC03849537-1869 $$$$ ZINC03849637 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -9.1660 2.7245 1.4300 C 0 0 0 0 0 0 -8.6207 2.1779 0.1051 C 0 0 0 0 0 0 -7.3136 1.4209 0.2881 C 0 0 0 0 0 0 -6.0960 2.0903 0.0510 C 0 0 0 0 0 0 -4.8639 1.4174 0.1973 C 0 0 0 0 0 0 -3.5776 2.1233 -0.0442 C 0 0 0 0 0 0 -3.5606 3.3127 -0.3598 O 0 0 0 0 0 0 -2.3423 1.3173 0.1181 C 0 0 0 0 0 0 -2.4815 0.0318 0.5161 C 0 0 0 0 0 0 -3.6691 -0.6309 0.7146 O 0 0 0 0 0 0 -4.8490 0.0624 0.5904 C 0 0 0 0 0 0 -6.0636 -0.6083 0.8584 C 0 0 0 0 0 0 -7.2944 0.0685 0.6956 C 0 0 0 0 0 0 -8.4642 -0.5969 0.9217 O 0 0 0 0 0 0 -6.0290 -2.0534 1.3368 C 0 0 0 0 0 0 -5.4468 -4.3522 0.6781 C 0 0 0 0 0 0 -7.0118 -3.0550 -0.7067 C 0 0 0 0 0 0 -0.9877 1.8851 0.0360 C 0 0 0 0 0 0 -0.1169 1.6180 1.0140 N 0 0 0 0 0 0 1.0196 2.2810 0.5947 C 0 0 0 0 0 0 2.2834 2.4029 1.2084 C 0 0 0 0 0 0 3.3147 3.1329 0.5795 C 0 0 0 0 0 0 3.0942 3.7460 -0.6718 C 0 0 0 0 0 0 1.8395 3.6328 -1.3039 C 0 0 0 0 0 0 0.8151 2.9059 -0.6691 C 0 0 0 0 0 0 -0.4975 2.5984 -1.0125 N 0 0 0 0 0 0 -1.1605 2.9802 -2.2489 C 0 0 0 0 0 0 -10.0977 3.2692 1.2723 H 0 0 0 0 0 0 -9.3643 1.9285 2.1478 H 0 0 0 0 0 0 -8.4574 3.4154 1.8891 H 0 0 0 0 0 0 -8.4621 3.0063 -0.5874 H 0 0 0 0 0 0 -9.3594 1.5353 -0.3750 H 0 0 0 0 0 0 -6.1049 3.1313 -0.2458 H 0 0 0 0 0 0 -1.6311 -0.6029 0.7248 H 0 0 0 0 0 0 -9.2098 -0.0093 0.9553 H 0 0 0 0 0 0 -5.2036 -2.1497 2.0443 H 0 0 0 0 0 0 -6.9267 -2.3028 1.9051 H 0 0 0 0 0 0 -6.2306 -4.8085 1.2855 H 0 0 0 0 0 0 -5.2448 -5.0144 -0.1654 H 0 0 0 0 0 0 -4.5370 -4.3058 1.2793 H 0 0 0 0 0 0 -7.2028 -2.0835 -1.1644 H 0 0 0 0 0 0 -6.8402 -3.7616 -1.5200 H 0 0 0 0 0 0 -7.9175 -3.3599 -0.1793 H 0 0 0 0 0 0 2.4523 1.9354 2.1661 H 0 0 0 0 0 0 4.2800 3.2249 1.0596 H 0 0 0 0 0 0 3.8915 4.3054 -1.1446 H 0 0 0 0 0 0 1.6668 4.1029 -2.2600 H 0 0 0 0 0 0 -1.9086 2.2400 -2.5312 H 0 0 0 0 0 0 -1.6406 3.9515 -2.1234 H 0 0 0 0 0 0 -0.4315 3.0529 -3.0564 H 0 0 0 0 0 0 -5.8465 -3.0036 0.2116 N 0 3 0 0 0 0 -5.0685 -2.6383 -0.3216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 51 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 51 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 51 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03849637 > 33.2204 > 5.85142e-05 > 1 > ZINC03849637-1870 $$$$ ZINC03849637 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.9761 2.3861 2.5695 C 0 0 0 0 0 0 -8.6214 2.2408 1.0846 C 0 0 0 0 0 0 -7.3237 1.4741 0.8732 C 0 0 0 0 0 0 -6.1263 2.1924 0.6885 C 0 0 0 0 0 0 -4.9057 1.5137 0.4887 C 0 0 0 0 0 0 -3.6385 2.2699 0.3323 C 0 0 0 0 0 0 -3.6066 3.5013 0.3826 O 0 0 0 0 0 0 -2.3962 1.4798 0.1568 C 0 0 0 0 0 0 -2.5220 0.1318 0.1355 C 0 0 0 0 0 0 -3.6981 -0.5742 0.2596 O 0 0 0 0 0 0 -4.8785 0.1025 0.4640 C 0 0 0 0 0 0 -6.0762 -0.6290 0.6613 C 0 0 0 0 0 0 -7.2939 0.0624 0.8689 C 0 0 0 0 0 0 -8.4448 -0.6449 1.0606 O 0 0 0 0 0 0 -6.0497 -2.1559 0.6986 C 0 0 0 0 0 0 -5.8700 -4.2226 -0.6258 C 0 0 0 0 0 0 -7.5368 -2.5386 -1.2614 C 0 0 0 0 0 0 -1.0766 2.1536 -0.0167 C 0 0 0 0 0 0 0.5597 3.7185 0.1673 C 0 0 0 0 0 0 1.3073 4.8617 0.4403 C 0 0 0 0 0 0 2.6598 4.8495 0.0322 C 0 0 0 0 0 0 3.2179 3.7287 -0.6194 C 0 0 0 0 0 0 2.4457 2.5771 -0.8933 C 0 0 0 0 0 0 1.1099 2.5986 -0.4908 C 0 0 0 0 0 0 0.0671 1.6662 -0.6056 N 0 0 0 0 0 0 0.3471 0.4085 -1.3209 C 0 0 0 0 0 0 -9.9057 2.9433 2.6941 H 0 0 0 0 0 0 -9.1043 1.4182 3.0543 H 0 0 0 0 0 0 -8.1973 2.9267 3.1088 H 0 0 0 0 0 0 -8.5318 3.2324 0.6378 H 0 0 0 0 0 0 -9.4350 1.7535 0.5459 H 0 0 0 0 0 0 -6.1462 3.2744 0.7097 H 0 0 0 0 0 0 -1.6850 -0.5415 0.0353 H 0 0 0 0 0 0 -9.1649 -0.1015 1.3609 H 0 0 0 0 0 0 -5.1004 -2.4659 1.1382 H 0 0 0 0 0 0 -6.8147 -2.5337 1.3796 H 0 0 0 0 0 0 -6.5599 -4.7821 0.0092 H 0 0 0 0 0 0 -5.9173 -4.6491 -1.6293 H 0 0 0 0 0 0 -4.8584 -4.3870 -0.2512 H 0 0 0 0 0 0 -7.7111 -1.4763 -1.4351 H 0 0 0 0 0 0 -7.6148 -3.0328 -2.2311 H 0 0 0 0 0 0 -8.3429 -2.9142 -0.6284 H 0 0 0 0 0 0 0.8916 5.7270 0.9403 H 0 0 0 0 0 0 3.2843 5.7166 0.2231 H 0 0 0 0 0 0 4.2613 3.7553 -0.9162 H 0 0 0 0 0 0 2.8886 1.7262 -1.3919 H 0 0 0 0 0 0 0.7124 -0.3402 -0.6161 H 0 0 0 0 0 0 -0.5584 0.0509 -1.8108 H 0 0 0 0 0 0 1.0884 0.5646 -2.1052 H 0 0 0 0 0 0 -6.2082 -2.7789 -0.6429 N 0 3 0 0 0 0 -5.5290 -2.3294 -1.2407 H 0 0 0 0 0 0 -0.7711 3.4072 0.4331 N 0 3 0 0 0 0 -1.4686 4.0143 0.8539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 50 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 50 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 50 1 0 0 0 18 25 1 0 0 0 18 52 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03849637 > 90.2204 > 8.8439e-05 > 1 > ZINC03849637-1871 $$$$ ZINC03850340 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.8182 -4.9163 -4.3194 C 0 0 0 0 0 0 4.2654 -4.8433 -3.8688 C 0 0 0 0 0 0 4.9555 -3.7497 -3.4639 C 0 0 0 0 0 0 4.3273 -2.3403 -3.3935 C 0 0 2 0 0 0 3.7033 -2.2350 -4.2804 H 0 0 0 0 0 0 5.2837 -1.1365 -3.4933 C 0 0 0 0 0 0 5.9206 -0.9423 -4.5260 O 0 0 0 0 0 0 5.5012 -0.3681 -2.4258 N 0 0 0 0 0 0 4.8425 -0.4331 -1.2610 C 0 0 0 0 0 0 5.2188 0.2888 -0.3397 O 0 0 0 0 0 0 3.7763 -1.2748 -1.1640 N 0 0 0 0 0 0 3.3945 -2.0974 -2.1789 C 0 0 0 0 0 0 2.3193 -2.7034 -2.1529 O 0 0 0 0 0 0 2.8973 -1.1450 0.0188 C 0 0 0 0 0 0 1.9158 0.0144 -0.0910 C 0 0 0 0 0 0 0.6958 -0.1537 -0.7793 C 0 0 0 0 0 0 -0.2067 0.9211 -0.8954 C 0 0 0 0 0 0 0.1068 2.1695 -0.3243 C 0 0 0 0 0 0 1.3234 2.3419 0.3633 C 0 0 0 0 0 0 2.2257 1.2669 0.4799 C 0 0 0 0 0 0 6.3080 -3.8291 -3.1114 N 0 0 0 0 0 0 7.0053 -5.0535 -3.1254 N 0 0 0 0 0 0 7.5836 -5.2218 -1.7826 C 0 0 0 0 0 0 8.5037 -6.4509 -1.7156 C 0 0 0 0 0 0 9.5984 -6.3733 -2.7938 C 0 0 0 0 0 0 8.9693 -6.1563 -4.1808 C 0 0 0 0 0 0 8.0349 -4.9363 -4.1713 C 0 0 0 0 0 0 2.2363 -5.4869 -3.5954 H 0 0 0 0 0 0 2.3433 -3.9452 -4.4392 H 0 0 0 0 0 0 2.7597 -5.4300 -5.2788 H 0 0 0 0 0 0 4.7593 -5.8045 -3.8900 H 0 0 0 0 0 0 6.2134 0.3406 -2.5020 H 0 0 0 0 0 0 3.4943 -1.0197 0.9243 H 0 0 0 0 0 0 2.3354 -2.0617 0.2084 H 0 0 0 0 0 0 0.4466 -1.1090 -1.2199 H 0 0 0 0 0 0 -1.1403 0.7862 -1.4221 H 0 0 0 0 0 0 -0.5860 2.9938 -0.4128 H 0 0 0 0 0 0 1.5659 3.2991 0.8018 H 0 0 0 0 0 0 3.1597 1.4095 1.0054 H 0 0 0 0 0 0 6.8643 -2.9891 -3.0126 H 0 0 0 0 0 0 8.1543 -4.3319 -1.5115 H 0 0 0 0 0 0 6.7767 -5.3238 -1.0549 H 0 0 0 0 0 0 7.9105 -7.3550 -1.8596 H 0 0 0 0 0 0 8.9539 -6.5298 -0.7256 H 0 0 0 0 0 0 10.1978 -7.2843 -2.7896 H 0 0 0 0 0 0 10.2787 -5.5514 -2.5673 H 0 0 0 0 0 0 8.4034 -7.0430 -4.4702 H 0 0 0 0 0 0 9.7483 -6.0266 -4.9328 H 0 0 0 0 0 0 7.5491 -4.8342 -5.1434 H 0 0 0 0 0 0 8.6263 -4.0333 -4.0096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03850340 > 4_R_12_6_3_5 > -6.67423 > 8.43308e-05 > 1 > 4_R_12_6_3_5 > 4_R_12_6_3_5 > ZINC03850340-1872 $$$$ ZINC03850711 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.3370 -0.9164 -1.7024 C 0 0 0 0 0 0 -1.8414 0.4087 -2.0363 N 0 0 0 0 0 0 -2.2178 1.1816 -3.1325 C 0 0 0 0 0 0 -3.1157 0.9899 -4.1952 C 0 0 0 0 0 0 -3.2593 2.0015 -5.1644 C 0 0 0 0 0 0 -2.5050 3.1993 -5.0789 C 0 0 0 0 0 0 -1.6183 3.3829 -3.9917 C 0 0 0 0 0 0 -1.4572 2.3800 -3.0129 C 0 0 0 0 0 0 -0.6538 2.3482 -1.8851 N 0 0 0 0 0 0 -0.9199 1.1498 -1.3772 C 0 0 0 0 0 0 -0.2417 0.6892 -0.1265 C 0 0 0 0 0 0 -0.7891 1.4326 1.1067 C 0 0 0 0 0 0 -0.3468 -0.2518 2.8878 C 0 0 0 0 0 0 0.5149 -0.5702 4.1226 C 0 0 0 0 0 0 0.3252 0.4862 5.2191 C 0 0 0 0 0 0 0.5901 1.8877 4.6540 C 0 0 0 0 0 0 -0.2736 2.1567 3.4090 C 0 0 0 0 0 0 -2.6173 4.2574 -6.0241 N 0 0 0 0 0 0 -3.1130 4.2424 -7.2768 C 0 0 0 0 0 0 -3.5039 3.2305 -7.8556 O 0 0 0 0 0 0 -3.0969 5.5315 -8.0041 C 0 0 0 0 0 0 -3.2109 5.7821 -9.3475 C 0 0 0 0 0 0 -3.1699 7.1720 -9.6679 C 0 0 0 0 0 0 -3.0343 7.9696 -8.5612 C 0 0 0 0 0 0 -2.9605 7.0253 -7.0972 S 0 0 0 0 0 0 -2.6897 -0.9388 -0.6714 H 0 0 0 0 0 0 -3.1691 -1.1865 -2.3535 H 0 0 0 0 0 0 -1.5438 -1.6530 -1.8353 H 0 0 0 0 0 0 -3.6903 0.0810 -4.2830 H 0 0 0 0 0 0 -3.9587 1.8389 -5.9742 H 0 0 0 0 0 0 -1.0339 4.2840 -3.8975 H 0 0 0 0 0 0 -0.3481 -0.3902 -0.0310 H 0 0 0 0 0 0 0.8261 0.8813 -0.2418 H 0 0 0 0 0 0 -0.7008 2.5031 0.9090 H 0 0 0 0 0 0 -1.8563 1.2357 1.2254 H 0 0 0 0 0 0 -1.4053 -0.3348 3.1436 H 0 0 0 0 0 0 -0.1515 -1.0061 2.1252 H 0 0 0 0 0 0 1.5685 -0.6264 3.8426 H 0 0 0 0 0 0 0.2556 -1.5561 4.5137 H 0 0 0 0 0 0 0.9942 0.2845 6.0580 H 0 0 0 0 0 0 -0.6892 0.4310 5.6190 H 0 0 0 0 0 0 1.6484 1.9937 4.4085 H 0 0 0 0 0 0 0.3834 2.6383 5.4195 H 0 0 0 0 0 0 -0.0236 3.1429 3.0126 H 0 0 0 0 0 0 -1.3290 2.1910 3.6877 H 0 0 0 0 0 0 -2.2533 5.1539 -5.7449 H 0 0 0 0 0 0 -3.3224 5.0125 -10.0984 H 0 0 0 0 0 0 -3.2450 7.5299 -10.6854 H 0 0 0 0 0 0 -2.9823 9.0489 -8.5167 H 0 0 0 0 0 0 -0.0608 1.1148 2.3656 N 0 3 0 0 0 0 0.9257 1.1497 2.1457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03850711 > 55.5937 > 5.40882e-05 > 1 > ZINC03850711-1873 $$$$ ZINC03850711 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.5537 -0.0272 -1.3091 C 0 0 0 0 0 0 -1.8017 1.1674 -1.7239 N 0 0 0 0 0 0 -2.2298 1.8407 -2.8730 C 0 0 0 0 0 0 -3.2947 1.6243 -3.7399 C 0 0 0 0 0 0 -3.4154 2.5063 -4.8340 C 0 0 0 0 0 0 -2.4945 3.5648 -5.0495 C 0 0 0 0 0 0 -1.4314 3.7836 -4.1379 C 0 0 0 0 0 0 -1.3183 2.8989 -3.0642 C 0 0 0 0 0 0 -0.6889 1.7595 -1.2035 C 0 0 0 0 0 0 0.0725 1.3035 0.0127 C 0 0 0 0 0 0 -0.7443 1.4669 1.3213 C 0 0 0 0 0 0 0.0548 -0.4940 2.6462 C 0 0 0 0 0 0 0.8916 -0.9249 3.8638 C 0 0 0 0 0 0 0.3284 -0.3320 5.1616 C 0 0 0 0 0 0 0.1979 1.1910 5.0347 C 0 0 0 0 0 0 -0.6242 1.5758 3.7921 C 0 0 0 0 0 0 -2.6172 4.4518 -6.1564 N 0 0 0 0 0 0 -3.1351 4.1825 -7.3690 C 0 0 0 0 0 0 -3.5380 3.0662 -7.6861 O 0 0 0 0 0 0 -3.1401 5.2828 -8.3569 C 0 0 0 0 0 0 -3.3220 5.2434 -9.7159 C 0 0 0 0 0 0 -3.2764 6.5316 -10.3276 C 0 0 0 0 0 0 -3.0681 7.5426 -9.4257 C 0 0 0 0 0 0 -2.9293 6.9315 -7.7995 S 0 0 0 0 0 0 -3.5254 0.2711 -0.9114 H 0 0 0 0 0 0 -2.6991 -0.6885 -2.1658 H 0 0 0 0 0 0 -2.0026 -0.5797 -0.5487 H 0 0 0 0 0 0 -4.0016 0.8163 -3.6098 H 0 0 0 0 0 0 -4.2379 2.3480 -5.5241 H 0 0 0 0 0 0 -0.7258 4.5864 -4.2977 H 0 0 0 0 0 0 0.3496 0.2618 -0.1511 H 0 0 0 0 0 0 1.0070 1.8623 0.0775 H 0 0 0 0 0 0 -0.9825 2.5266 1.4311 H 0 0 0 0 0 0 -1.7051 0.9552 1.2441 H 0 0 0 0 0 0 -0.9465 -0.9247 2.7172 H 0 0 0 0 0 0 0.5102 -0.9150 1.7498 H 0 0 0 0 0 0 1.9314 -0.6173 3.7383 H 0 0 0 0 0 0 0.9095 -2.0144 3.9377 H 0 0 0 0 0 0 0.9735 -0.5870 6.0050 H 0 0 0 0 0 0 -0.6457 -0.7732 5.3823 H 0 0 0 0 0 0 1.1899 1.6444 4.9895 H 0 0 0 0 0 0 -0.2738 1.5940 5.9335 H 0 0 0 0 0 0 -0.6601 2.6644 3.7195 H 0 0 0 0 0 0 -1.6559 1.2371 3.9113 H 0 0 0 0 0 0 -2.2410 5.3846 -6.0731 H 0 0 0 0 0 0 -3.4868 4.3377 -10.2832 H 0 0 0 0 0 0 -3.4017 6.6681 -11.3934 H 0 0 0 0 0 0 -2.9990 8.6053 -9.6213 H 0 0 0 0 0 0 -0.0381 0.9927 2.5505 N 0 3 0 0 0 0 0.9119 1.3385 2.5222 H 0 0 0 0 0 0 -0.3877 2.8154 -2.0188 N 0 3 0 0 0 0 0.4156 3.4208 -1.8989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 51 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03850711 > 128.634 > 9.73844e-05 > 1 > ZINC03850711-1874 $$$$ ZINC03851100 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8018 7.3651 1.5233 C 0 0 0 0 0 0 0.4632 7.0142 0.8825 C 0 0 0 0 0 0 -0.3613 7.9188 0.7337 O 0 0 0 0 0 0 0.1461 5.5835 0.5242 C 0 0 0 0 0 0 -1.2184 5.1861 0.3645 C 0 0 0 0 0 0 -1.5508 3.8524 0.0346 C 0 0 0 0 0 0 -0.5090 2.9275 -0.1307 C 0 0 0 0 0 0 0.8577 3.2692 -0.0057 C 0 0 0 0 0 0 1.1753 4.6180 0.2959 C 0 0 0 0 0 0 2.5037 4.9531 0.3851 O 0 0 0 0 0 0 3.1906 4.9860 -0.8599 C 0 0 0 0 0 0 1.5841 2.0540 -0.2358 C 0 0 0 0 0 0 0.6452 1.0837 -0.4899 C 0 0 0 0 0 0 -0.6278 1.5857 -0.4315 O 0 0 0 0 0 0 -2.9953 3.4228 -0.1715 C 0 0 0 0 0 0 -5.2765 3.6922 0.7820 C 0 0 0 0 0 0 -5.9854 4.1545 2.0350 C 0 0 0 0 0 0 -6.3332 3.2243 3.0387 C 0 0 0 0 0 0 -6.9718 3.6625 4.2148 C 0 0 0 0 0 0 -7.2636 5.0281 4.3921 C 0 0 0 0 0 0 -6.9199 5.9576 3.3924 C 0 0 0 0 0 0 -6.2816 5.5233 2.2148 C 0 0 0 0 0 0 -2.2606 6.0605 0.5483 O 0 0 0 0 0 0 2.5761 7.4523 0.7618 H 0 0 0 0 0 0 1.7309 8.3187 2.0463 H 0 0 0 0 0 0 2.0982 6.6030 2.2436 H 0 0 0 0 0 0 2.6714 5.6186 -1.5815 H 0 0 0 0 0 0 4.1876 5.4015 -0.7120 H 0 0 0 0 0 0 3.3091 3.9922 -1.2909 H 0 0 0 0 0 0 2.6590 1.9405 -0.2058 H 0 0 0 0 0 0 0.7244 0.0273 -0.7167 H 0 0 0 0 0 0 -3.3606 3.9030 -1.0811 H 0 0 0 0 0 0 -3.0716 2.3449 -0.3227 H 0 0 0 0 0 0 -5.6023 4.2930 -0.0694 H 0 0 0 0 0 0 -5.5382 2.6547 0.5661 H 0 0 0 0 0 0 -6.1257 2.1697 2.9207 H 0 0 0 0 0 0 -7.2456 2.9523 4.9833 H 0 0 0 0 0 0 -7.7581 5.3627 5.2939 H 0 0 0 0 0 0 -7.1529 7.0047 3.5312 H 0 0 0 0 0 0 -6.0314 6.2535 1.4573 H 0 0 0 0 0 0 -1.9284 6.9634 0.6091 H 0 0 0 0 0 0 -3.8241 3.8258 0.9795 N 0 3 0 0 0 0 -3.6046 4.8090 1.1252 H 0 0 0 0 0 0 -3.5474 3.3207 1.8074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03851100 > 26.6222 > 5.13861e-05 > 1 > ZINC03851100-1875 $$$$ ZINC03851152 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.1495 6.2511 -7.0760 C 0 0 0 0 0 0 2.3895 6.2466 -5.7648 C 0 0 0 0 0 0 3.0846 6.2703 -4.5449 C 0 0 0 0 0 0 2.3887 6.2741 -3.3177 C 0 0 0 0 0 0 0.9618 6.2482 -3.3080 C 0 0 0 0 0 0 0.2610 6.2365 -4.5521 C 0 0 0 0 0 0 0.9852 6.2310 -5.7634 C 0 0 0 0 0 0 -1.2555 6.2488 -4.6616 C 0 0 0 0 0 0 0.0819 6.1804 -1.7038 S 0 0 0 0 0 0 -1.3747 6.0749 -1.8578 O 0 0 0 0 0 0 0.6437 7.1916 -0.7990 O 0 0 0 0 0 0 0.5482 4.6472 -1.0575 N 0 0 0 0 0 0 0.4833 4.5447 0.4111 C 0 0 0 0 0 0 1.0883 3.2216 0.9046 C 0 0 0 0 0 0 0.6419 2.1710 -1.2395 C 0 0 0 0 0 0 0.0264 3.4720 -1.7772 C 0 0 0 0 0 0 0.9068 0.7652 0.7897 C 0 0 0 0 0 0 -0.0119 -0.3760 0.3768 C 0 0 0 0 0 0 0.2048 -1.2681 -0.6089 C 0 0 0 0 0 0 1.3899 -1.3443 -1.4717 C 0 0 0 0 0 0 1.2223 -1.3106 -2.8719 C 0 0 0 0 0 0 2.3417 -1.3601 -3.7250 C 0 0 0 0 0 0 3.6370 -1.4556 -3.1826 C 0 0 0 0 0 0 3.8109 -1.5119 -1.7870 C 0 0 0 0 0 0 2.6909 -1.4608 -0.9347 C 0 0 0 0 0 0 3.2242 6.3382 -2.0468 C 0 0 0 0 0 0 3.3396 5.2302 -7.4078 H 0 0 0 0 0 0 2.5828 6.7644 -7.8538 H 0 0 0 0 0 0 4.1075 6.7620 -6.9718 H 0 0 0 0 0 0 4.1654 6.2986 -4.5562 H 0 0 0 0 0 0 0.4600 6.2259 -6.7087 H 0 0 0 0 0 0 -1.6732 7.1093 -4.1374 H 0 0 0 0 0 0 -1.5830 6.3228 -5.6991 H 0 0 0 0 0 0 -1.6855 5.3352 -4.2518 H 0 0 0 0 0 0 -0.5554 4.6548 0.7298 H 0 0 0 0 0 0 1.0279 5.3781 0.8599 H 0 0 0 0 0 0 0.9529 3.1513 1.9854 H 0 0 0 0 0 0 2.1653 3.2134 0.7233 H 0 0 0 0 0 0 1.7052 2.1269 -1.4855 H 0 0 0 0 0 0 0.1718 1.3314 -1.7522 H 0 0 0 0 0 0 -1.0622 3.4529 -1.6917 H 0 0 0 0 0 0 0.2458 3.5716 -2.8421 H 0 0 0 0 0 0 1.9405 0.5895 0.4954 H 0 0 0 0 0 0 0.9045 0.7982 1.8807 H 0 0 0 0 0 0 -0.9360 -0.4615 0.9336 H 0 0 0 0 0 0 -0.5479 -2.0244 -0.7925 H 0 0 0 0 0 0 0.2333 -1.2495 -3.3040 H 0 0 0 0 0 0 2.2081 -1.3382 -4.7977 H 0 0 0 0 0 0 4.4958 -1.5063 -3.8381 H 0 0 0 0 0 0 4.8049 -1.6119 -1.3735 H 0 0 0 0 0 0 2.8409 -1.5367 0.1327 H 0 0 0 0 0 0 2.9878 5.5264 -1.3625 H 0 0 0 0 0 0 4.2897 6.2696 -2.2683 H 0 0 0 0 0 0 3.0672 7.2883 -1.5353 H 0 0 0 0 0 0 0.4503 2.0635 0.2312 N 0 3 0 0 0 0 -0.5415 2.1403 0.4062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 55 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03851152 > 38.9434 > 8.76675e-05 > 1 > ZINC03851152-1876 $$$$ ZINC03851170 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.8762 4.3971 4.2550 C 0 0 0 0 0 0 -3.5232 3.3763 3.5075 O 0 0 0 0 0 0 -2.7606 2.6113 2.6557 C 0 0 0 0 0 0 -3.3756 1.4650 2.1118 C 0 0 0 0 0 0 -2.6821 0.6323 1.2132 C 0 0 0 0 0 0 -1.3651 0.9585 0.8410 C 0 0 0 0 0 0 -0.7248 2.0841 1.3934 C 0 0 0 0 0 0 -1.4214 2.9118 2.2976 C 0 0 0 0 0 0 -0.5157 -0.0476 -0.3747 S 0 0 0 0 0 0 -1.1026 -1.3929 -0.3573 O 0 0 0 0 0 0 0.9299 0.1647 -0.2322 O 0 0 0 0 0 0 -0.9772 0.6707 -1.8870 N 0 0 0 0 0 0 -2.3372 0.4687 -2.4086 C 0 0 0 0 0 0 -3.2041 1.7179 -2.1613 C 0 0 0 0 0 0 -1.1961 3.1229 -2.1074 C 0 0 0 0 0 0 -0.3095 1.8918 -2.3626 C 0 0 0 0 0 0 -3.3777 4.1750 -2.4976 C 0 0 0 0 0 0 -4.7022 4.1156 -3.2459 C 0 0 0 0 0 0 -5.8981 3.7614 -2.7354 C 0 0 0 0 0 0 -6.1780 3.3788 -1.3448 C 0 0 0 0 0 0 -6.8138 2.1452 -1.0911 C 0 0 0 0 0 0 -7.0726 1.7342 0.2308 C 0 0 0 0 0 0 -6.7047 2.5596 1.3096 C 0 0 0 0 0 0 -6.0849 3.7989 1.0651 C 0 0 0 0 0 0 -5.8298 4.2106 -0.2573 C 0 0 0 0 0 0 -3.5881 4.8378 4.9530 H 0 0 0 0 0 0 -2.0453 4.0000 4.8401 H 0 0 0 0 0 0 -2.5133 5.1962 3.6076 H 0 0 0 0 0 0 -4.3889 1.2201 2.3975 H 0 0 0 0 0 0 -3.1556 -0.2505 0.8076 H 0 0 0 0 0 0 0.2982 2.3055 1.1236 H 0 0 0 0 0 0 -0.9081 3.7694 2.7068 H 0 0 0 0 0 0 -2.2750 0.2449 -3.4748 H 0 0 0 0 0 0 -2.7916 -0.4103 -1.9467 H 0 0 0 0 0 0 -3.4154 1.8405 -1.0988 H 0 0 0 0 0 0 -4.1681 1.5557 -2.6440 H 0 0 0 0 0 0 -1.2759 3.3148 -1.0367 H 0 0 0 0 0 0 -0.7148 4.0015 -2.5411 H 0 0 0 0 0 0 0.6599 2.0089 -1.8740 H 0 0 0 0 0 0 -0.0934 1.7824 -3.4266 H 0 0 0 0 0 0 -3.5252 4.3374 -1.4314 H 0 0 0 0 0 0 -2.8392 5.0520 -2.8614 H 0 0 0 0 0 0 -4.6633 4.3777 -4.2952 H 0 0 0 0 0 0 -6.7578 3.7629 -3.3937 H 0 0 0 0 0 0 -7.1127 1.5045 -1.9089 H 0 0 0 0 0 0 -7.5658 0.7905 0.4195 H 0 0 0 0 0 0 -6.9112 2.2504 2.3253 H 0 0 0 0 0 0 -5.8189 4.4373 1.8966 H 0 0 0 0 0 0 -5.3863 5.1813 -0.4247 H 0 0 0 0 0 0 -2.5546 2.9515 -2.6903 N 0 3 0 0 0 0 -2.4328 2.8143 -3.6837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03851170 > 17.536 > 7.89338e-05 > 1 > ZINC03851170-1877 $$$$ ZINC03851247 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.8898 2.2733 0.5291 C 0 0 0 0 0 0 -0.5743 1.5337 0.3948 C 0 0 0 0 0 0 0.6454 2.2261 0.5304 C 0 0 0 0 0 0 1.8671 1.5394 0.3978 C 0 0 0 0 0 0 1.8799 0.1498 0.1358 C 0 0 0 0 0 0 0.6556 -0.5370 -0.0040 C 0 0 0 0 0 0 -0.5657 0.1504 0.1275 C 0 0 0 0 0 0 3.1898 -0.6166 -0.0292 C 0 0 1 0 0 0 3.0345 -1.6828 0.1456 H 0 0 0 0 0 0 3.8213 -0.4151 -1.3816 C 0 0 0 0 0 0 5.5363 0.2383 -3.0894 H 0 0 0 0 0 0 5.0436 0.1277 -1.2734 C 0 0 0 0 0 0 5.9363 0.3953 -2.2449 O 0 0 0 0 0 0 5.3306 0.3335 0.1297 C 0 0 0 0 0 0 6.3456 0.8074 0.6373 O 0 0 0 0 0 0 4.2758 -0.1364 0.8276 N 0 0 0 0 0 0 4.1498 -0.1169 2.2873 C 0 0 0 0 0 0 5.1179 -1.1020 2.9721 C 0 0 0 0 0 0 5.0706 -0.9942 4.5076 C 0 0 0 0 0 0 7.4461 -1.4605 5.0646 C 0 0 0 0 0 0 5.6612 -2.1644 6.5945 C 0 0 0 0 0 0 3.1529 -0.9213 -2.6013 C 0 0 0 0 0 0 2.5053 -1.9668 -2.5566 O 0 0 0 0 0 0 3.3364 -0.1785 -3.8809 C 0 0 0 0 0 0 3.5075 1.2269 -3.9096 C 0 0 0 0 0 0 3.6980 1.8971 -5.1337 C 0 0 0 0 0 0 3.7122 1.1719 -6.3397 C 0 0 0 0 0 0 3.5287 -0.2233 -6.3227 C 0 0 0 0 0 0 3.3387 -0.8947 -5.0992 C 0 0 0 0 0 0 -2.2395 2.2385 1.5611 H 0 0 0 0 0 0 -1.7829 3.3186 0.2375 H 0 0 0 0 0 0 -2.6541 1.8261 -0.1074 H 0 0 0 0 0 0 0.6468 3.2888 0.7282 H 0 0 0 0 0 0 2.7884 2.0957 0.4919 H 0 0 0 0 0 0 0.6434 -1.5949 -0.2279 H 0 0 0 0 0 0 -1.4964 -0.3875 0.0124 H 0 0 0 0 0 0 4.3419 0.9025 2.6280 H 0 0 0 0 0 0 3.1204 -0.3437 2.5699 H 0 0 0 0 0 0 4.8780 -2.1187 2.6567 H 0 0 0 0 0 0 6.1284 -0.9002 2.6175 H 0 0 0 0 0 0 5.2550 0.0348 4.8238 H 0 0 0 0 0 0 4.0548 -1.2330 4.8296 H 0 0 0 0 0 0 7.5919 -0.4799 5.5215 H 0 0 0 0 0 0 8.1186 -2.1623 5.5610 H 0 0 0 0 0 0 7.7698 -1.3970 4.0255 H 0 0 0 0 0 0 4.6559 -2.5831 6.6670 H 0 0 0 0 0 0 6.3430 -2.8812 7.0556 H 0 0 0 0 0 0 5.6879 -1.2466 7.1850 H 0 0 0 0 0 0 3.4807 1.8086 -2.9986 H 0 0 0 0 0 0 3.8251 2.9706 -5.1509 H 0 0 0 0 0 0 3.8534 1.6868 -7.2797 H 0 0 0 0 0 0 3.5290 -0.7788 -7.2502 H 0 0 0 0 0 0 3.1938 -1.9668 -5.1008 H 0 0 0 0 0 0 6.0337 -1.9067 5.1818 N 0 3 0 0 0 0 5.9685 -2.7993 4.7097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 12 2 0 0 0 10 22 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 54 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 54 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 54 1 0 0 0 22 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03851247 > 8_S_16_10_5_9 > 67.0433 > 6.54582e-05 > 1 > 8_S_16_10_5_9 > 8_S_16_10_5_9 > ZINC03851247-1878 $$$$ ZINC03851247 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.8067 1.6002 -0.3326 C 0 0 0 0 0 0 -0.4833 0.8647 -0.2778 C 0 0 0 0 0 0 0.7108 1.5707 -0.0352 C 0 0 0 0 0 0 1.9413 0.8884 0.0031 C 0 0 0 0 0 0 1.9933 -0.5109 -0.2022 C 0 0 0 0 0 0 0.7898 -1.2107 -0.4384 C 0 0 0 0 0 0 -0.4405 -0.5287 -0.4764 C 0 0 0 0 0 0 3.3087 -1.2974 -0.1856 C 0 0 1 0 0 0 3.0960 -2.2075 0.3781 H 0 0 0 0 0 0 3.8577 -1.7414 -1.5702 C 0 0 2 0 0 0 3.8525 -2.8308 -1.5992 H 0 0 0 0 0 0 5.3181 -1.3357 -1.5336 C 0 0 0 0 0 0 6.1591 -1.5979 -2.3931 O 0 0 0 0 0 0 5.5811 -0.6344 -0.2043 C 0 0 0 0 0 0 6.6578 -0.1740 0.1772 O 0 0 0 0 0 0 4.4383 -0.6578 0.5035 N 0 0 0 0 0 0 4.3257 -0.1901 1.8927 C 0 0 0 0 0 0 5.1366 -1.0510 2.8857 C 0 0 0 0 0 0 5.1022 -0.4797 4.3171 C 0 0 0 0 0 0 7.3859 -1.0726 5.0981 C 0 0 0 0 0 0 5.5155 -1.0254 6.6849 C 0 0 0 0 0 0 3.1409 -1.2874 -2.8615 C 0 0 0 0 0 0 2.4277 -2.1359 -3.3982 O 0 0 0 0 0 0 3.2850 0.0917 -3.4436 C 0 0 0 0 0 0 3.7780 1.2132 -2.7311 C 0 0 0 0 0 0 3.8671 2.4787 -3.3434 C 0 0 0 0 0 0 3.4563 2.6481 -4.6773 C 0 0 0 0 0 0 2.9507 1.5506 -5.3954 C 0 0 0 0 0 0 2.8627 0.2867 -4.7808 C 0 0 0 0 0 0 -2.2689 1.6229 0.6544 H 0 0 0 0 0 0 -1.6695 2.6274 -0.6722 H 0 0 0 0 0 0 -2.4952 1.1110 -1.0227 H 0 0 0 0 0 0 0.6861 2.6415 0.1108 H 0 0 0 0 0 0 2.8364 1.4652 0.1789 H 0 0 0 0 0 0 0.7998 -2.2778 -0.6125 H 0 0 0 0 0 0 -1.3509 -1.0786 -0.6710 H 0 0 0 0 0 0 4.6678 0.8463 1.9279 H 0 0 0 0 0 0 3.2785 -0.1753 2.1984 H 0 0 0 0 0 0 4.7489 -2.0710 2.8782 H 0 0 0 0 0 0 6.1682 -1.1117 2.5407 H 0 0 0 0 0 0 5.4310 0.5618 4.3199 H 0 0 0 0 0 0 4.0621 -0.4697 4.6498 H 0 0 0 0 0 0 7.6699 -0.0287 5.2436 H 0 0 0 0 0 0 7.9492 -1.6732 5.8144 H 0 0 0 0 0 0 7.7189 -1.3748 4.1049 H 0 0 0 0 0 0 4.4604 -1.2608 6.8352 H 0 0 0 0 0 0 6.0866 -1.6526 7.3718 H 0 0 0 0 0 0 5.6728 0.0163 6.9711 H 0 0 0 0 0 0 4.0878 1.1410 -1.7054 H 0 0 0 0 0 0 4.2481 3.3253 -2.7904 H 0 0 0 0 0 0 3.5238 3.6182 -5.1490 H 0 0 0 0 0 0 2.6282 1.6765 -6.4194 H 0 0 0 0 0 0 2.4675 -0.5416 -5.3538 H 0 0 0 0 0 0 5.9236 -1.2654 5.2787 N 0 3 0 0 0 0 5.7328 -2.2426 5.0985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 54 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 54 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 54 1 0 0 0 22 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03851247 > 8_R_16_5_10_9 > 10_S_12_22_8_11 > 68.3301 > 6.65564e-05 > 1 > 8_R_16_5_10_9 > 10_S_12_22_8_11 > 8_R_16_5_10_9 > 10_S_12_22_8_11 > ZINC03851247-1879 $$$$ ZINC03851249 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.3376 6.9718 5.2083 C 0 0 0 0 0 0 -1.9793 6.1887 3.9619 C 0 0 0 0 0 0 -2.8092 6.2515 2.8250 C 0 0 0 0 0 0 -2.4839 5.5151 1.6704 C 0 0 0 0 0 0 -1.3249 4.7113 1.6394 C 0 0 0 0 0 0 -0.5004 4.6425 2.7861 C 0 0 0 0 0 0 -0.8256 5.3801 3.9402 C 0 0 0 0 0 0 -1.0051 3.9094 0.3804 C 0 0 2 0 0 0 -1.5005 4.3465 -0.4885 H 0 0 0 0 0 0 -1.3838 2.4564 0.4980 C 0 0 0 0 0 0 -1.1146 -0.0356 0.5436 H 0 0 0 0 0 0 -0.3141 1.6599 0.3505 C 0 0 0 0 0 0 -0.2612 0.3149 0.3276 O 0 0 0 0 0 0 0.8486 2.4915 0.1271 C 0 0 0 0 0 0 2.0131 2.1395 -0.0533 O 0 0 0 0 0 0 0.4267 3.7728 0.1064 N 0 0 0 0 0 0 1.2859 4.9436 -0.0877 C 0 0 0 0 0 0 1.8359 5.0332 -1.5252 C 0 0 0 0 0 0 2.8334 6.1928 -1.7013 C 0 0 0 0 0 0 2.6717 6.4392 -4.1692 C 0 0 0 0 0 0 4.7631 6.9943 -3.0078 C 0 0 0 0 0 0 -2.8055 2.0619 0.6150 C 0 0 0 0 0 0 -3.6716 2.7076 0.0256 O 0 0 0 0 0 0 -3.1492 0.8415 1.3994 C 0 0 0 0 0 0 -2.3885 0.4386 2.5237 C 0 0 0 0 0 0 -2.7276 -0.7304 3.2323 C 0 0 0 0 0 0 -3.8326 -1.5033 2.8296 C 0 0 0 0 0 0 -4.6034 -1.1035 1.7221 C 0 0 0 0 0 0 -4.2649 0.0651 1.0124 C 0 0 0 0 0 0 -2.9876 6.3779 5.8515 H 0 0 0 0 0 0 -1.4447 7.2375 5.7750 H 0 0 0 0 0 0 -2.8597 7.8945 4.9528 H 0 0 0 0 0 0 -3.7049 6.8567 2.8379 H 0 0 0 0 0 0 -3.1415 5.5614 0.8132 H 0 0 0 0 0 0 0.3824 4.0200 2.7992 H 0 0 0 0 0 0 -0.1916 5.3161 4.8135 H 0 0 0 0 0 0 0.7318 5.8508 0.1589 H 0 0 0 0 0 0 2.1052 4.8816 0.6313 H 0 0 0 0 0 0 2.3338 4.0960 -1.7794 H 0 0 0 0 0 0 0.9966 5.1353 -2.2142 H 0 0 0 0 0 0 2.3308 7.1541 -1.5758 H 0 0 0 0 0 0 3.5714 6.1269 -0.8989 H 0 0 0 0 0 0 2.2406 7.4395 -4.0989 H 0 0 0 0 0 0 3.2335 6.3822 -5.1031 H 0 0 0 0 0 0 1.8534 5.7230 -4.2492 H 0 0 0 0 0 0 5.4457 6.7058 -2.2065 H 0 0 0 0 0 0 5.3093 6.8951 -3.9475 H 0 0 0 0 0 0 4.5117 8.0481 -2.8739 H 0 0 0 0 0 0 -1.5472 1.0260 2.8647 H 0 0 0 0 0 0 -2.1457 -1.0323 4.0920 H 0 0 0 0 0 0 -4.0960 -2.3979 3.3764 H 0 0 0 0 0 0 -5.4586 -1.6915 1.4195 H 0 0 0 0 0 0 -4.8689 0.3639 0.1660 H 0 0 0 0 0 0 3.5464 6.1455 -3.0061 N 0 3 0 0 0 0 3.8738 5.1937 -3.1177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 12 2 0 0 0 10 22 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 54 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 54 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 54 1 0 0 0 22 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03851249 > 8_R_16_10_5_9 > 66.9686 > 5.81835e-05 > 1 > 8_R_16_10_5_9 > 8_R_16_10_5_9 > ZINC03851249-1880 $$$$ ZINC03851249 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.3036 7.0486 6.4424 C 0 0 0 0 0 0 -1.0965 6.2992 5.1420 C 0 0 0 0 0 0 -2.1681 6.1310 4.2437 C 0 0 0 0 0 0 -1.9773 5.4271 3.0399 C 0 0 0 0 0 0 -0.7147 4.8841 2.7185 C 0 0 0 0 0 0 0.3577 5.0527 3.6269 C 0 0 0 0 0 0 0.1656 5.7565 4.8309 C 0 0 0 0 0 0 -0.5637 4.1179 1.4052 C 0 0 2 0 0 0 -1.0928 4.6871 0.6380 H 0 0 0 0 0 0 -1.1257 2.6788 1.5268 C 0 0 2 0 0 0 -1.8036 2.5828 2.3736 H 0 0 0 0 0 0 0.1456 1.8713 1.7150 C 0 0 0 0 0 0 0.2092 0.7489 2.2176 O 0 0 0 0 0 0 1.3094 2.7006 1.1825 C 0 0 0 0 0 0 2.4394 2.2990 0.9029 O 0 0 0 0 0 0 0.8267 3.9354 0.9727 N 0 0 0 0 0 0 1.5491 5.0056 0.2864 C 0 0 0 0 0 0 1.5942 4.7504 -1.2333 C 0 0 0 0 0 0 2.4135 5.8045 -1.9987 C 0 0 0 0 0 0 1.3952 5.4650 -4.2421 C 0 0 0 0 0 0 3.7207 6.2305 -4.0441 C 0 0 0 0 0 0 -1.7848 2.1877 0.2251 C 0 0 0 0 0 0 -1.4203 2.6757 -0.8516 O 0 0 0 0 0 0 -2.8692 1.1668 0.3176 C 0 0 0 0 0 0 -3.0972 0.4070 1.4916 C 0 0 0 0 0 0 -4.1259 -0.5545 1.5316 C 0 0 0 0 0 0 -4.9342 -0.7731 0.4012 C 0 0 0 0 0 0 -4.7094 -0.0338 -0.7743 C 0 0 0 0 0 0 -3.6801 0.9268 -0.8165 C 0 0 0 0 0 0 -1.6131 6.3597 7.2289 H 0 0 0 0 0 0 -0.3844 7.5413 6.7609 H 0 0 0 0 0 0 -2.0734 7.8135 6.3348 H 0 0 0 0 0 0 -3.1419 6.5381 4.4782 H 0 0 0 0 0 0 -2.8145 5.3065 2.3670 H 0 0 0 0 0 0 1.3382 4.6458 3.4285 H 0 0 0 0 0 0 0.9904 5.8738 5.5200 H 0 0 0 0 0 0 1.0732 5.9637 0.5029 H 0 0 0 0 0 0 2.5594 5.0643 0.6971 H 0 0 0 0 0 0 2.0257 3.7642 -1.4149 H 0 0 0 0 0 0 0.5703 4.7115 -1.6080 H 0 0 0 0 0 0 1.9372 6.7847 -1.9294 H 0 0 0 0 0 0 3.3842 5.8998 -1.5076 H 0 0 0 0 0 0 0.9482 6.4607 -4.2497 H 0 0 0 0 0 0 1.6050 5.1851 -5.2759 H 0 0 0 0 0 0 0.6485 4.7616 -3.8721 H 0 0 0 0 0 0 4.6535 6.1245 -3.4875 H 0 0 0 0 0 0 3.9155 5.8986 -5.0654 H 0 0 0 0 0 0 3.4662 7.2915 -4.0775 H 0 0 0 0 0 0 -2.4877 0.5270 2.3752 H 0 0 0 0 0 0 -4.2915 -1.1322 2.4304 H 0 0 0 0 0 0 -5.7216 -1.5131 0.4338 H 0 0 0 0 0 0 -5.3262 -0.2070 -1.6449 H 0 0 0 0 0 0 -3.5212 1.4821 -1.7304 H 0 0 0 0 0 0 2.6336 5.4348 -3.4232 N 0 3 0 0 0 0 2.9586 4.4757 -3.4227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 54 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 54 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 54 1 0 0 0 22 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03851249 > 8_S_16_5_10_9 > 10_S_12_22_8_11 > 51.5425 > 0.000100078 > 1 > 8_S_16_5_10_9 > 10_S_12_22_8_11 > 8_S_16_5_10_9 > 10_S_12_22_8_11 > ZINC03851249-1881 $$$$ ZINC03852853 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.4297 -2.3442 5.3983 C 0 0 0 0 0 0 -3.4996 -1.4308 5.4316 C 0 0 0 0 0 0 -4.7975 -1.8512 5.0819 C 0 0 0 0 0 0 -5.0347 -3.1866 4.6875 C 0 0 0 0 0 0 -3.9613 -4.1025 4.6829 C 0 0 0 0 0 0 -2.6622 -3.6823 5.0294 C 0 0 0 0 0 0 -6.3655 -3.6474 4.2676 C 0 0 0 0 0 0 -7.1289 -3.1143 3.2921 C 0 0 0 0 0 0 -6.7738 -1.9290 2.4026 C 0 0 0 0 0 0 -6.0254 -1.1639 0.1939 C 0 0 0 0 0 0 -5.1656 -1.4558 -1.0508 C 0 0 0 0 0 0 -3.8760 -1.9811 -0.6028 N 0 0 0 0 0 0 -4.0487 -3.2893 0.0304 C 0 0 0 0 0 0 -4.8941 -3.1254 1.3074 C 0 0 0 0 0 0 -2.8193 -1.1491 -0.4169 C 0 0 0 0 0 0 -2.8328 0.0231 -0.7776 O 0 0 0 0 0 0 -1.6448 -1.6552 0.3680 C 0 0 0 0 0 0 -0.7731 -2.5984 -0.2239 C 0 0 0 0 0 0 0.3611 -3.0572 0.4710 C 0 0 0 0 0 0 0.6406 -2.5662 1.7584 C 0 0 0 0 0 0 -0.2156 -1.6186 2.3503 C 0 0 0 0 0 0 -1.3661 -1.1542 1.6725 C 0 0 0 0 0 0 -2.2473 -0.1817 2.3565 N 0 3 0 0 0 0 -1.7174 0.6862 3.0378 O 0 0 0 0 0 0 -3.4660 -0.3311 2.2743 O 0 5 0 0 0 0 -1.4358 -2.0222 5.6774 H 0 0 0 0 0 0 -3.3239 -0.4072 5.7337 H 0 0 0 0 0 0 -5.6083 -1.1391 5.1360 H 0 0 0 0 0 0 -4.1252 -5.1355 4.4098 H 0 0 0 0 0 0 -1.8442 -4.3893 5.0260 H 0 0 0 0 0 0 -6.7542 -4.4946 4.8182 H 0 0 0 0 0 0 -8.0925 -3.5698 3.1046 H 0 0 0 0 0 0 -6.1065 -1.2369 2.9140 H 0 0 0 0 0 0 -7.6930 -1.3704 2.2168 H 0 0 0 0 0 0 -5.5816 -0.3246 0.7335 H 0 0 0 0 0 0 -7.0180 -0.8309 -0.1140 H 0 0 0 0 0 0 -5.0584 -0.5536 -1.6581 H 0 0 0 0 0 0 -5.6563 -2.1816 -1.7011 H 0 0 0 0 0 0 -4.5492 -3.9601 -0.6700 H 0 0 0 0 0 0 -3.1073 -3.7854 0.2664 H 0 0 0 0 0 0 -4.2783 -2.6477 2.0679 H 0 0 0 0 0 0 -5.1347 -4.1143 1.7001 H 0 0 0 0 0 0 -0.9606 -2.9612 -1.2254 H 0 0 0 0 0 0 1.0292 -3.7726 0.0104 H 0 0 0 0 0 0 1.5193 -2.9077 2.2885 H 0 0 0 0 0 0 0.0106 -1.2421 3.3385 H 0 0 0 0 0 0 -6.1539 -2.3377 1.1118 N 0 3 0 0 0 0 -6.8040 -2.9660 0.6608 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 47 48 1 0 0 0 M CHG 3 23 1 25 -1 47 1 M END > ZINC03852853 > 59.6939 > 9.90524e-05 > 1 > ZINC03852853-1882 $$$$ ZINC03852872 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.9448 5.1562 6.3339 C 0 0 0 0 0 0 2.8979 4.1417 6.1253 C 0 0 0 0 0 0 3.8203 4.2485 5.0665 C 0 0 0 0 0 0 3.7898 5.3662 4.2037 C 0 0 0 0 0 0 2.8469 6.3898 4.4332 C 0 0 0 0 0 0 1.9230 6.2828 5.4906 C 0 0 0 0 0 0 4.7244 5.4936 3.0795 C 0 0 0 0 0 0 4.8872 4.6107 2.0755 C 0 0 0 0 0 0 4.1176 3.3126 1.8760 C 0 0 0 0 0 0 2.5485 2.1482 0.3714 C 0 0 0 0 0 0 1.3940 2.2866 -0.6446 C 0 0 0 0 0 0 0.3245 3.1140 -0.0669 N 0 0 0 0 0 0 0.8061 4.4528 0.2935 C 0 0 0 0 0 0 1.9244 4.3446 1.3428 C 0 0 0 0 0 0 -0.8323 2.6349 0.4572 C 0 0 0 0 0 0 -1.3881 3.2131 1.3879 O 0 0 0 0 0 0 -1.3644 1.4477 -0.1946 C 0 0 0 0 0 0 -2.2418 0.6558 0.4536 C 0 0 0 0 0 0 -2.8744 -0.5650 -0.0760 C 0 0 0 0 0 0 -2.7046 -0.9917 -1.4239 C 0 0 0 0 0 0 -3.3141 -2.1769 -1.8963 C 0 0 0 0 0 0 -4.0887 -2.9204 -0.9944 C 0 0 0 0 0 0 -4.2582 -2.5178 0.3121 C 0 0 0 0 0 0 -3.6645 -1.3452 0.8045 C 0 0 0 0 0 0 -5.0456 -3.4097 0.9643 O 0 0 0 0 0 0 -5.3806 -4.3917 0.0165 C 0 0 0 0 0 0 -4.7644 -4.0772 -1.2066 O 0 0 0 0 0 0 1.2414 5.0791 7.1518 H 0 0 0 0 0 0 2.9282 3.2891 6.7895 H 0 0 0 0 0 0 4.5630 3.4743 4.9378 H 0 0 0 0 0 0 2.8237 7.2661 3.8006 H 0 0 0 0 0 0 1.2020 7.0699 5.6635 H 0 0 0 0 0 0 5.3407 6.3836 3.0900 H 0 0 0 0 0 0 5.6293 4.8409 1.3222 H 0 0 0 0 0 0 3.6958 2.9387 2.8080 H 0 0 0 0 0 0 4.8373 2.5606 1.5476 H 0 0 0 0 0 0 2.2104 1.5467 1.2184 H 0 0 0 0 0 0 3.3735 1.6003 -0.0878 H 0 0 0 0 0 0 1.0714 1.2876 -0.9380 H 0 0 0 0 0 0 1.7460 2.7588 -1.5634 H 0 0 0 0 0 0 1.1721 4.9510 -0.6055 H 0 0 0 0 0 0 0.0049 5.0964 0.6656 H 0 0 0 0 0 0 1.5131 3.9550 2.2771 H 0 0 0 0 0 0 2.2973 5.3453 1.5640 H 0 0 0 0 0 0 -1.0717 1.2139 -1.2049 H 0 0 0 0 0 0 -2.5322 0.9238 1.4621 H 0 0 0 0 0 0 -2.1169 -0.4179 -2.1222 H 0 0 0 0 0 0 -3.1946 -2.5039 -2.9186 H 0 0 0 0 0 0 -3.8175 -1.0574 1.8341 H 0 0 0 0 0 0 -5.0366 -5.3678 0.3609 H 0 0 0 0 0 0 -6.4631 -4.4187 -0.1156 H 0 0 0 0 0 0 3.0329 3.4656 0.8713 N 0 3 0 0 0 0 3.4437 3.9343 0.0760 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03852872 > 71.0918 > 0.000116238 > 1 > ZINC03852872-1883 $$$$ ZINC03853232 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.4701 3.5436 3.6207 C 0 0 0 0 0 0 -2.7233 2.6606 2.6413 C 0 0 0 0 0 0 -3.3268 1.4877 2.1391 C 0 0 0 0 0 0 -2.6219 0.6600 1.2435 C 0 0 0 0 0 0 -1.3189 1.0158 0.8443 C 0 0 0 0 0 0 -0.7021 2.1730 1.3582 C 0 0 0 0 0 0 -1.4085 2.9984 2.2555 C 0 0 0 0 0 0 -0.4531 0.0025 -0.3532 S 0 0 0 0 0 0 -1.0133 -1.3537 -0.3095 O 0 0 0 0 0 0 0.9888 0.2445 -0.2202 O 0 0 0 0 0 0 -0.9312 0.6826 -1.8776 N 0 0 0 0 0 0 -2.2856 0.4354 -2.3937 C 0 0 0 0 0 0 -3.1860 1.6627 -2.1611 C 0 0 0 0 0 0 -1.2216 3.1259 -2.1338 C 0 0 0 0 0 0 -0.2985 1.9169 -2.3678 C 0 0 0 0 0 0 -3.4337 4.1045 -2.5554 C 0 0 0 0 0 0 -4.7502 3.9819 -3.3101 C 0 0 0 0 0 0 -5.9395 3.6250 -2.7871 C 0 0 0 0 0 0 -6.2066 3.3077 -1.3785 C 0 0 0 0 0 0 -6.7605 2.0531 -1.0488 C 0 0 0 0 0 0 -7.0092 1.7150 0.2956 C 0 0 0 0 0 0 -6.7177 2.6359 1.3193 C 0 0 0 0 0 0 -6.1834 3.8974 0.9966 C 0 0 0 0 0 0 -5.9333 4.2338 -0.3478 C 0 0 0 0 0 0 -3.0087 3.4855 4.6074 H 0 0 0 0 0 0 -3.4498 4.5838 3.2948 H 0 0 0 0 0 0 -4.5131 3.2405 3.7187 H 0 0 0 0 0 0 -4.3250 1.2103 2.4491 H 0 0 0 0 0 0 -3.0724 -0.2467 0.8652 H 0 0 0 0 0 0 0.3109 2.4157 1.0694 H 0 0 0 0 0 0 -0.9332 3.8810 2.6617 H 0 0 0 0 0 0 -2.2190 0.1989 -3.4568 H 0 0 0 0 0 0 -2.7148 -0.4494 -1.9190 H 0 0 0 0 0 0 -3.3937 1.7977 -1.0993 H 0 0 0 0 0 0 -4.1479 1.4649 -2.6347 H 0 0 0 0 0 0 -1.3099 3.3344 -1.0670 H 0 0 0 0 0 0 -0.7659 4.0109 -2.5818 H 0 0 0 0 0 0 0.6650 2.0695 -1.8773 H 0 0 0 0 0 0 -0.0747 1.7989 -3.4293 H 0 0 0 0 0 0 -3.5962 4.2852 -1.4938 H 0 0 0 0 0 0 -2.9211 4.9898 -2.9360 H 0 0 0 0 0 0 -4.7105 4.1951 -4.3704 H 0 0 0 0 0 0 -6.7985 3.5732 -3.4441 H 0 0 0 0 0 0 -7.0040 1.3406 -1.8246 H 0 0 0 0 0 0 -7.4393 0.7541 0.5427 H 0 0 0 0 0 0 -6.9229 2.3818 2.3502 H 0 0 0 0 0 0 -5.9827 4.6130 1.7816 H 0 0 0 0 0 0 -5.5517 5.2178 -0.5799 H 0 0 0 0 0 0 -2.5726 2.9031 -2.7159 N 0 3 0 0 0 0 -2.4423 2.7467 -3.7053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03853232 > 16.4897 > 6.8295e-05 > 1 > ZINC03853232-1884 $$$$ ZINC03853540 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.9795 1.9232 -0.5848 C 0 0 0 0 0 0 0.1749 2.0376 0.7238 C 0 0 0 0 0 0 -2.1228 1.5759 -0.1777 C 0 0 0 0 0 0 -2.7299 2.9547 0.1288 C 0 0 0 0 0 0 -0.7713 -0.2847 0.7286 C 0 0 0 0 0 0 0.1478 -0.7916 1.8665 C 0 0 0 0 0 0 -0.0355 -2.2210 2.0653 N 0 0 0 0 0 0 0.7730 -3.2593 1.6083 C 0 0 0 0 0 0 1.9950 -3.3050 0.9094 C 0 0 0 0 0 0 2.5452 -4.5594 0.5777 C 0 0 0 0 0 0 1.8740 -5.7469 0.9377 C 0 0 0 0 0 0 0.6469 -5.6933 1.6322 C 0 0 0 0 0 0 0.0770 -4.4517 1.9801 C 0 0 0 0 0 0 -1.1054 -4.1565 2.6337 N 0 0 0 0 0 0 -1.0711 -2.8370 2.6753 C 0 0 0 0 0 0 -2.0618 -2.0498 3.2268 N 0 0 0 0 0 0 -3.4341 -2.3052 3.6023 C 0 0 0 0 0 0 -4.2346 -1.0381 3.3978 C 0 0 0 0 0 0 -4.6311 -0.2511 4.5095 C 0 0 0 0 0 0 -5.3214 0.9682 4.3173 C 0 0 0 0 0 0 -5.5903 1.3681 2.9986 C 0 0 0 0 0 0 -5.2026 0.6058 1.9166 C 0 0 0 0 0 0 -4.5239 -0.6113 2.0797 C 0 0 0 0 0 0 -5.5668 1.2284 0.7670 O 0 0 0 0 0 0 -6.3096 2.3554 1.1650 C 0 0 0 0 0 0 -6.2215 2.4856 2.5600 O 0 0 0 0 0 0 1.3499 0.9132 -0.7611 H 0 0 0 0 0 0 0.4028 2.2314 -1.4571 H 0 0 0 0 0 0 1.8547 2.5738 -0.5454 H 0 0 0 0 0 0 -0.0982 3.0804 0.8864 H 0 0 0 0 0 0 0.8272 1.7943 1.5633 H 0 0 0 0 0 0 -1.7633 1.5387 -1.2068 H 0 0 0 0 0 0 -2.9359 0.8496 -0.1256 H 0 0 0 0 0 0 -3.0984 3.0174 1.1539 H 0 0 0 0 0 0 -2.0265 3.7711 -0.0356 H 0 0 0 0 0 0 -3.5816 3.1426 -0.5269 H 0 0 0 0 0 0 -1.7309 -0.7999 0.7978 H 0 0 0 0 0 0 -0.3616 -0.5710 -0.2415 H 0 0 0 0 0 0 1.1974 -0.5976 1.6418 H 0 0 0 0 0 0 -0.0665 -0.2893 2.8107 H 0 0 0 0 0 0 2.5200 -2.4042 0.6344 H 0 0 0 0 0 0 3.4877 -4.6203 0.0475 H 0 0 0 0 0 0 2.3031 -6.7069 0.6804 H 0 0 0 0 0 0 0.1330 -6.6035 1.9051 H 0 0 0 0 0 0 -1.7601 -1.1466 3.5434 H 0 0 0 0 0 0 -3.8446 -3.1125 2.9925 H 0 0 0 0 0 0 -3.4807 -2.6326 4.6423 H 0 0 0 0 0 0 -4.4081 -0.5805 5.5150 H 0 0 0 0 0 0 -5.6368 1.5733 5.1554 H 0 0 0 0 0 0 -4.2362 -1.2074 1.2263 H 0 0 0 0 0 0 -7.3558 2.2180 0.8842 H 0 0 0 0 0 0 -5.9285 3.2557 0.6823 H 0 0 0 0 0 0 -1.0470 1.1792 0.7765 N 0 3 0 0 0 0 -1.4567 1.3360 1.6883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 53 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03853540 > 29.3709 > 7.10033e-05 > 1 > ZINC03853540-1885 $$$$ ZINC03853540 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.1961 1.9162 0.1445 C 0 0 0 0 0 0 0.2021 2.1242 1.3031 C 0 0 0 0 0 0 -1.9511 1.9575 0.0360 C 0 0 0 0 0 0 -2.4534 3.3854 0.3059 C 0 0 0 0 0 0 -0.9977 -0.0772 1.0662 C 0 0 0 0 0 0 -0.1767 -0.7231 2.2119 C 0 0 0 0 0 0 -0.4580 -2.1639 2.3651 N 0 0 0 0 0 0 0.0893 -3.1015 1.4734 C 0 0 0 0 0 0 0.9556 -2.9699 0.3881 C 0 0 0 0 0 0 1.3063 -4.1553 -0.2981 C 0 0 0 0 0 0 0.7968 -5.4122 0.0933 C 0 0 0 0 0 0 -0.0821 -5.5407 1.1921 C 0 0 0 0 0 0 -0.4182 -4.3688 1.8690 C 0 0 0 0 0 0 -1.2148 -2.8303 3.2745 C 0 0 0 0 0 0 -1.8351 -2.2659 4.3135 N 0 0 0 0 0 0 -3.2815 -2.1881 4.4220 C 0 0 0 0 0 0 -3.8246 -1.0689 3.5601 C 0 0 0 0 0 0 -3.7377 0.2724 4.0177 C 0 0 0 0 0 0 -4.2221 1.3380 3.2255 C 0 0 0 0 0 0 -4.7849 1.0198 1.9800 C 0 0 0 0 0 0 -4.8654 -0.2816 1.5308 C 0 0 0 0 0 0 -4.3927 -1.3585 2.2968 C 0 0 0 0 0 0 -5.4303 -0.2994 0.2984 O 0 0 0 0 0 0 -5.8381 1.0220 0.0448 C 0 0 0 0 0 0 -5.2978 1.8536 1.0418 O 0 0 0 0 0 0 1.4614 0.8693 0.0009 H 0 0 0 0 0 0 0.8187 2.3053 -0.8015 H 0 0 0 0 0 0 2.1256 2.4509 0.3483 H 0 0 0 0 0 0 0.0268 3.1922 1.4357 H 0 0 0 0 0 0 0.6715 1.8124 2.2368 H 0 0 0 0 0 0 -1.4279 1.9176 -0.9201 H 0 0 0 0 0 0 -2.8277 1.3203 -0.0878 H 0 0 0 0 0 0 -2.9612 3.4665 1.2678 H 0 0 0 0 0 0 -1.6538 4.1260 0.2776 H 0 0 0 0 0 0 -3.1754 3.6817 -0.4571 H 0 0 0 0 0 0 -2.0109 -0.4786 1.0964 H 0 0 0 0 0 0 -0.5906 -0.3754 0.0989 H 0 0 0 0 0 0 0.8974 -0.5973 2.0645 H 0 0 0 0 0 0 -0.4178 -0.2467 3.1633 H 0 0 0 0 0 0 1.3750 -2.0234 0.0804 H 0 0 0 0 0 0 1.9886 -4.1067 -1.1415 H 0 0 0 0 0 0 1.0948 -6.2985 -0.4593 H 0 0 0 0 0 0 -0.4557 -6.5155 1.4820 H 0 0 0 0 0 0 -1.4106 -1.4096 4.6396 H 0 0 0 0 0 0 -3.7423 -3.1360 4.1379 H 0 0 0 0 0 0 -3.5592 -2.0097 5.4629 H 0 0 0 0 0 0 -3.3263 0.4853 4.9953 H 0 0 0 0 0 0 -4.1928 2.3606 3.5764 H 0 0 0 0 0 0 -4.4789 -2.3706 1.9285 H 0 0 0 0 0 0 -6.9287 1.0764 0.0820 H 0 0 0 0 0 0 -5.5051 1.3419 -0.9433 H 0 0 0 0 0 0 -1.1008 1.4111 1.1335 N 0 3 0 0 0 0 -1.6301 1.6009 1.9757 H 0 0 0 0 0 0 -1.2339 -4.1502 2.9840 N 0 3 0 0 0 0 -1.7211 -4.8387 3.5432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 52 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 54 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03853540 > 114.306 > 0.000103356 > 1 > ZINC03853540-1886 $$$$ ZINC03853544 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.3493 5.3768 4.7551 C 0 0 0 0 0 0 -2.1730 4.0066 4.1967 C 0 0 0 0 0 0 -1.5490 3.5067 3.0896 C 0 0 0 0 0 0 -1.7377 2.0928 3.1177 C 0 0 0 0 0 0 -2.4365 1.8330 4.2697 C 0 0 0 0 0 0 -2.7242 2.9956 4.9176 O 0 0 0 0 0 0 -2.9296 0.5913 4.9384 C 0 0 0 0 0 0 -1.2697 1.0273 2.1988 C 0 0 0 0 0 0 -0.8279 -0.0286 2.6459 O 0 0 0 0 0 0 -1.3557 1.2242 0.8596 N 0 0 0 0 0 0 -0.7298 0.2905 -0.0861 C 0 0 0 0 0 0 -1.8048 -0.5884 -0.7458 C 0 0 0 0 0 0 -3.4271 1.2679 -0.4771 C 0 0 0 0 0 0 -2.3320 2.1099 0.2093 C 0 0 0 0 0 0 -3.8594 -0.5438 -2.1398 C 0 0 0 0 0 0 -4.5900 0.2840 -3.1920 C 0 0 0 0 0 0 -4.0715 1.2617 -3.9634 C 0 0 0 0 0 0 -2.6686 1.6909 -3.9785 C 0 0 0 0 0 0 -2.3519 3.0392 -3.7167 C 0 0 0 0 0 0 -1.0070 3.4511 -3.6486 C 0 0 0 0 0 0 0.0275 2.5187 -3.8534 C 0 0 0 0 0 0 -0.2828 1.1759 -4.1398 C 0 0 0 0 0 0 -1.6274 0.7635 -4.2061 C 0 0 0 0 0 0 -1.8898 5.4521 5.7409 H 0 0 0 0 0 0 -1.8899 6.1265 4.1111 H 0 0 0 0 0 0 -3.4070 5.6197 4.8582 H 0 0 0 0 0 0 -1.0130 4.0889 2.3545 H 0 0 0 0 0 0 -2.0935 -0.0397 5.2413 H 0 0 0 0 0 0 -3.5078 0.8286 5.8321 H 0 0 0 0 0 0 -3.5656 0.0122 4.2699 H 0 0 0 0 0 0 0.0311 -0.3368 0.3844 H 0 0 0 0 0 0 -0.1936 0.8665 -0.8424 H 0 0 0 0 0 0 -1.3349 -1.2391 -1.4855 H 0 0 0 0 0 0 -2.2640 -1.2389 0.0017 H 0 0 0 0 0 0 -4.0989 1.9308 -1.0247 H 0 0 0 0 0 0 -4.0333 0.7683 0.2814 H 0 0 0 0 0 0 -1.8106 2.7293 -0.5227 H 0 0 0 0 0 0 -2.8135 2.8079 0.8934 H 0 0 0 0 0 0 -3.3950 -1.3891 -2.6507 H 0 0 0 0 0 0 -4.5852 -0.9626 -1.4401 H 0 0 0 0 0 0 -5.6372 0.0416 -3.3231 H 0 0 0 0 0 0 -4.7250 1.7722 -4.6603 H 0 0 0 0 0 0 -3.1369 3.7676 -3.5628 H 0 0 0 0 0 0 -0.7665 4.4879 -3.4551 H 0 0 0 0 0 0 1.0598 2.8412 -3.8196 H 0 0 0 0 0 0 0.5145 0.4705 -4.3321 H 0 0 0 0 0 0 -1.8520 -0.2651 -4.4538 H 0 0 0 0 0 0 -2.8455 0.2497 -1.3944 N 0 3 0 0 0 0 -2.3573 0.7751 -2.1124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03853544 > 54.739 > 0.000102315 > 1 > ZINC03853544-1887 $$$$ ZINC03853600 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.4052 8.5802 10.2849 C 0 0 0 0 0 0 -6.2867 7.5850 9.8252 C 0 0 0 0 0 0 -6.0310 6.9246 8.6078 C 0 0 0 0 0 0 -4.8944 7.2482 7.8346 C 0 0 0 0 0 0 -4.0143 8.2512 8.3068 C 0 0 0 0 0 0 -4.2691 8.9125 9.5244 C 0 0 0 0 0 0 -4.6748 6.5251 6.5686 C 0 0 0 0 0 0 -3.6500 6.6971 5.7140 C 0 0 0 0 0 0 -3.5248 5.9310 4.4881 C 0 0 0 0 0 0 -2.5142 6.0712 3.6080 C 0 0 0 0 0 0 -2.4019 5.2864 2.3775 C 0 0 0 0 0 0 -3.1700 4.3968 2.0046 O 0 0 0 0 0 0 -1.3112 5.6047 1.6541 N 0 0 0 0 0 0 -0.5519 6.5567 2.1988 C 0 0 0 0 0 0 0.4838 6.9674 1.6849 O 0 0 0 0 0 0 -1.1371 7.1710 3.7113 S 0 0 0 0 0 0 -1.0282 5.0059 0.3388 C 0 0 0 0 0 0 -1.3201 3.1243 -1.2552 C 0 0 0 0 0 0 -1.6676 1.6298 -1.3766 C 0 0 0 0 0 0 -0.6581 0.7609 -0.6133 C 0 0 0 0 0 0 -0.5488 1.2301 0.8441 C 0 0 0 0 0 0 -0.2198 2.7312 0.9193 C 0 0 0 0 0 0 -5.6006 9.0880 11.2188 H 0 0 0 0 0 0 -7.1603 7.3280 10.4071 H 0 0 0 0 0 0 -6.7204 6.1634 8.2723 H 0 0 0 0 0 0 -3.1341 8.5336 7.7518 H 0 0 0 0 0 0 -3.5918 9.6772 9.8766 H 0 0 0 0 0 0 -5.4268 5.7878 6.3240 H 0 0 0 0 0 0 -2.8928 7.4300 5.9454 H 0 0 0 0 0 0 -4.2948 5.2022 4.2690 H 0 0 0 0 0 0 -0.0174 5.2472 0.0013 H 0 0 0 0 0 0 -1.6896 5.5213 -0.3606 H 0 0 0 0 0 0 -0.3776 3.3322 -1.7660 H 0 0 0 0 0 0 -2.0886 3.7104 -1.7627 H 0 0 0 0 0 0 -1.6873 1.3355 -2.4278 H 0 0 0 0 0 0 -2.6738 1.4469 -0.9945 H 0 0 0 0 0 0 -0.9593 -0.2878 -0.6503 H 0 0 0 0 0 0 0.3196 0.8138 -1.0963 H 0 0 0 0 0 0 -1.4835 1.0247 1.3695 H 0 0 0 0 0 0 0.2204 0.6530 1.3611 H 0 0 0 0 0 0 0.7785 2.9160 0.5174 H 0 0 0 0 0 0 -0.1969 3.0408 1.9654 H 0 0 0 0 0 0 -1.2218 3.5378 0.1708 N 0 3 0 0 0 0 -2.1280 3.3410 0.5875 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03853600 > 25.7413 > 7.55457e-05 > 1 > ZINC03853600-1888 $$$$ ZINC03853617 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.6943 8.0543 9.4592 C 0 0 0 0 0 0 -0.6866 6.5546 9.1855 C 0 0 0 0 0 0 -0.8506 5.7786 10.1244 O 0 0 0 0 0 0 -0.4782 6.1011 7.7786 C 0 0 0 0 0 0 -0.4265 4.7171 7.5033 C 0 0 0 0 0 0 -0.2309 4.2498 6.1896 C 0 0 0 0 0 0 -0.0862 5.1569 5.1162 C 0 0 0 0 0 0 -0.1411 6.5421 5.3907 C 0 0 0 0 0 0 -0.3331 7.0110 6.7059 C 0 0 0 0 0 0 0.0954 4.7085 3.8490 N 0 0 0 0 0 0 -0.4933 5.3701 2.6868 C 0 0 0 0 0 0 -1.2595 4.3648 1.8094 C 0 0 0 0 0 0 0.1620 2.5346 2.6569 C 0 0 0 0 0 0 0.9215 3.5438 3.5333 C 0 0 0 0 0 0 -1.1344 2.2573 0.5440 C 0 0 0 0 0 0 -0.2323 1.1459 0.0266 C 0 0 0 0 0 0 -0.4206 -0.1755 0.2043 C 0 0 0 0 0 0 -1.5682 -0.8063 0.8790 C 0 0 0 0 0 0 -2.8384 -0.7009 0.2683 C 0 0 0 0 0 0 -3.9609 -1.3399 0.8261 C 0 0 0 0 0 0 -3.8225 -2.1052 1.9967 C 0 0 0 0 0 0 -2.5612 -2.2248 2.6091 C 0 0 0 0 0 0 -1.4271 -1.5780 2.0677 C 0 0 0 0 0 0 -0.1376 -1.7017 2.7741 N 0 3 0 0 0 0 0.1491 -2.7892 3.2580 O 0 0 0 0 0 0 0.5590 -0.6951 2.8801 O 0 5 0 0 0 0 -1.5110 8.5356 8.9224 H 0 0 0 0 0 0 -0.8300 8.2383 10.5250 H 0 0 0 0 0 0 0.2502 8.5026 9.1527 H 0 0 0 0 0 0 -0.5384 4.0026 8.3081 H 0 0 0 0 0 0 -0.2128 3.1829 6.0279 H 0 0 0 0 0 0 -0.0160 7.2682 4.6014 H 0 0 0 0 0 0 -0.3622 8.0778 6.8727 H 0 0 0 0 0 0 0.2992 5.8580 2.1166 H 0 0 0 0 0 0 -1.1818 6.1593 2.9948 H 0 0 0 0 0 0 -1.6103 4.8673 0.9064 H 0 0 0 0 0 0 -2.1486 4.0241 2.3442 H 0 0 0 0 0 0 -0.6288 2.0566 3.2384 H 0 0 0 0 0 0 0.8608 1.7519 2.3639 H 0 0 0 0 0 0 1.8144 3.8927 3.0116 H 0 0 0 0 0 0 1.2923 3.0513 4.4336 H 0 0 0 0 0 0 -1.5154 2.8023 -0.3214 H 0 0 0 0 0 0 -2.0028 1.8468 1.0615 H 0 0 0 0 0 0 0.6433 1.4581 -0.5270 H 0 0 0 0 0 0 0.3134 -0.8603 -0.2013 H 0 0 0 0 0 0 -2.9571 -0.1479 -0.6529 H 0 0 0 0 0 0 -4.9268 -1.2616 0.3456 H 0 0 0 0 0 0 -4.6809 -2.6086 2.4209 H 0 0 0 0 0 0 -2.4602 -2.8169 3.5085 H 0 0 0 0 0 0 -0.4182 3.1916 1.4529 N 0 3 0 0 0 0 0.3702 3.5683 0.9477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 50 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 50 51 1 0 0 0 M CHG 3 24 1 26 -1 50 1 M END > ZINC03853617 > 75.8535 > 0.000103306 > 1 > ZINC03853617-1889 $$$$ ZINC03853618 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.3421 5.0041 -5.5445 C 0 0 0 0 0 0 2.0709 4.7113 -4.9796 O 0 0 0 0 0 0 0.9627 4.7329 -5.8073 C 0 0 0 0 0 0 1.0491 4.9670 -7.2042 C 0 0 0 0 0 0 -0.1015 4.9383 -8.0134 C 0 0 0 0 0 0 -1.3565 4.6716 -7.4418 C 0 0 0 0 0 0 -1.4592 4.4400 -6.0591 C 0 0 0 0 0 0 -0.3138 4.4771 -5.2336 C 0 0 0 0 0 0 -0.4641 4.2540 -3.9048 N 0 0 0 0 0 0 0.1289 5.1120 -2.8841 C 0 0 0 0 0 0 1.0559 4.3045 -1.9616 C 0 0 0 0 0 0 -0.2422 2.2627 -2.4609 C 0 0 0 0 0 0 -1.1545 3.0732 -3.3984 C 0 0 0 0 0 0 1.2190 2.3748 -0.4440 C 0 0 0 0 0 0 0.4540 1.2889 0.2992 C 0 0 0 0 0 0 0.7165 -0.0315 0.2678 C 0 0 0 0 0 0 1.8325 -0.6810 -0.4418 C 0 0 0 0 0 0 3.1493 -0.3972 -0.0137 C 0 0 0 0 0 0 4.2534 -1.0353 -0.6077 C 0 0 0 0 0 0 4.0517 -1.9775 -1.6308 C 0 0 0 0 0 0 2.7450 -2.2749 -2.0597 C 0 0 0 0 0 0 1.6264 -1.6329 -1.4813 C 0 0 0 0 0 0 0.2814 -1.9543 -1.9975 N 0 3 0 0 0 0 0.0451 -3.1183 -2.2950 O 0 0 0 0 0 0 -0.5159 -1.0312 -2.1447 O 0 5 0 0 0 0 4.1000 4.9748 -4.7618 H 0 0 0 0 0 0 3.6231 4.2688 -6.2997 H 0 0 0 0 0 0 3.3645 6.0022 -5.9846 H 0 0 0 0 0 0 1.9914 5.1655 -7.6908 H 0 0 0 0 0 0 -0.0199 5.1181 -9.0765 H 0 0 0 0 0 0 -2.2408 4.6496 -8.0630 H 0 0 0 0 0 0 -2.4343 4.2510 -5.6351 H 0 0 0 0 0 0 -0.6756 5.5713 -2.3073 H 0 0 0 0 0 0 0.6737 5.9414 -3.3395 H 0 0 0 0 0 0 1.4160 4.9497 -1.1588 H 0 0 0 0 0 0 1.9359 3.9760 -2.5175 H 0 0 0 0 0 0 0.5515 1.7866 -3.0400 H 0 0 0 0 0 0 -0.8364 1.4645 -2.0183 H 0 0 0 0 0 0 -2.0600 3.3888 -2.8774 H 0 0 0 0 0 0 -1.4816 2.4347 -4.2219 H 0 0 0 0 0 0 1.6250 3.0603 0.3018 H 0 0 0 0 0 0 2.0717 1.9580 -0.9819 H 0 0 0 0 0 0 -0.3834 1.6197 0.8990 H 0 0 0 0 0 0 0.0750 -0.6971 0.8315 H 0 0 0 0 0 0 3.3221 0.2970 0.7968 H 0 0 0 0 0 0 5.2564 -0.8185 -0.2659 H 0 0 0 0 0 0 4.8975 -2.4795 -2.0810 H 0 0 0 0 0 0 2.5960 -3.0027 -2.8458 H 0 0 0 0 0 0 0.3561 3.1195 -1.3984 N 0 3 0 0 0 0 -0.4268 3.4923 -0.8826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 49 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 49 50 1 0 0 0 M CHG 3 23 1 25 -1 49 1 M END > ZINC03853618 > 74.7226 > 9.11958e-05 > 1 > ZINC03853618-1890 $$$$ ZINC03853658 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.0215 6.9651 0.5114 C 0 0 0 0 0 0 -0.2516 6.4901 0.1436 C 0 0 0 0 0 0 -0.6173 5.1600 0.4252 C 0 0 0 0 0 0 0.2913 4.2979 1.0769 C 0 0 0 0 0 0 1.5681 4.7773 1.4421 C 0 0 0 0 0 0 1.9311 6.1080 1.1592 C 0 0 0 0 0 0 -0.1045 2.8668 1.3895 C 0 0 0 0 0 0 0.3994 1.7458 0.0231 S 0 0 0 0 0 0 1.8627 1.6418 -0.0309 O 0 0 0 0 0 0 -0.3716 2.0933 -1.1762 O 0 0 0 0 0 0 -0.1568 0.1863 0.5219 N 0 0 0 0 0 0 0.6362 -0.4610 1.5853 C 0 0 0 0 0 0 -0.0071 -1.7779 2.0510 C 0 0 0 0 0 0 -1.1427 -2.0243 -0.0787 C 0 0 0 0 0 0 -0.5229 -0.7143 -0.5896 C 0 0 0 0 0 0 -0.7473 -4.0270 1.3038 C 0 0 0 0 0 0 0.3392 -4.8482 1.9833 C 0 0 0 0 0 0 0.5024 -5.0314 3.3079 C 0 0 0 0 0 0 -0.3538 -4.5015 4.3761 C 0 0 0 0 0 0 0.2315 -3.7397 5.4090 C 0 0 0 0 0 0 -0.5662 -3.1999 6.4364 C 0 0 0 0 0 0 -1.9551 -3.4279 6.4433 C 0 0 0 0 0 0 -2.5435 -4.2050 5.4280 C 0 0 0 0 0 0 -1.7451 -4.7436 4.4005 C 0 0 0 0 0 0 1.3020 7.9855 0.2919 H 0 0 0 0 0 0 -0.9465 7.1474 -0.3595 H 0 0 0 0 0 0 -1.5954 4.8107 0.1263 H 0 0 0 0 0 0 2.2835 4.1318 1.9312 H 0 0 0 0 0 0 2.9103 6.4726 1.4350 H 0 0 0 0 0 0 -1.1836 2.7942 1.5080 H 0 0 0 0 0 0 0.3728 2.5479 2.3113 H 0 0 0 0 0 0 1.6494 -0.6390 1.2174 H 0 0 0 0 0 0 0.7384 0.2201 2.4312 H 0 0 0 0 0 0 -0.9445 -1.5774 2.5742 H 0 0 0 0 0 0 0.6572 -2.2460 2.7779 H 0 0 0 0 0 0 -2.1150 -1.8252 0.3773 H 0 0 0 0 0 0 -1.3265 -2.6841 -0.9288 H 0 0 0 0 0 0 -1.2410 -0.2150 -1.2437 H 0 0 0 0 0 0 0.3623 -0.9031 -1.2010 H 0 0 0 0 0 0 -1.6294 -3.9095 1.9313 H 0 0 0 0 0 0 -1.0728 -4.5919 0.4283 H 0 0 0 0 0 0 1.0550 -5.3201 1.3226 H 0 0 0 0 0 0 1.3323 -5.6406 3.6433 H 0 0 0 0 0 0 1.2986 -3.5669 5.4250 H 0 0 0 0 0 0 -0.1122 -2.6218 7.2295 H 0 0 0 0 0 0 -2.5658 -3.0249 7.2398 H 0 0 0 0 0 0 -3.6064 -4.4021 5.4507 H 0 0 0 0 0 0 -2.2090 -5.3652 3.6482 H 0 0 0 0 0 0 -0.2474 -2.6877 0.9000 N 0 3 0 0 0 0 0.6397 -2.8219 0.4354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03853658 > 8.8132 > 0.000103525 > 1 > ZINC03853658-1891 $$$$ ZINC03853908 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 3.7269 -5.6767 -0.5121 C 0 0 0 0 0 0 3.1720 -4.2491 -0.3298 C 0 0 2 0 0 0 3.6910 -3.6714 -1.0988 H 0 0 0 0 0 0 3.6152 -3.6521 1.0050 C 0 0 0 0 0 0 4.8986 -3.0805 1.1337 C 0 0 0 0 0 0 5.2744 -2.5270 2.3674 C 0 0 0 0 0 0 4.3646 -2.5746 3.4364 C 0 0 0 0 0 0 3.1419 -3.1278 3.3269 N 0 0 0 0 0 0 2.7857 -3.6623 2.1483 C 0 0 0 0 0 0 1.7158 -4.0859 -0.6200 N 0 0 0 0 0 0 0.8357 -5.2411 -0.3266 C 0 0 0 0 0 0 0.4848 -6.0880 -1.5760 C 0 0 0 0 0 0 -1.9419 -6.4405 -1.2488 C 0 0 0 0 0 0 -0.5729 -8.2091 -2.2565 C 0 0 0 0 0 0 1.1688 -2.8754 -1.0047 C 0 0 0 0 0 0 -0.3811 -2.7006 -1.6282 S 0 0 0 0 0 0 1.9996 -1.8403 -0.7033 N 0 0 0 0 0 0 1.8358 -0.4465 -0.9149 C 0 0 0 0 0 0 1.5105 0.0943 -2.1785 C 0 0 0 0 0 0 1.4147 1.4885 -2.3454 C 0 0 0 0 0 0 1.6569 2.3643 -1.2694 C 0 0 0 0 0 0 2.0081 1.8185 -0.0102 C 0 0 0 0 0 0 2.1050 0.4238 0.1605 C 0 0 0 0 0 0 1.5396 3.7117 -1.5267 O 0 0 0 0 0 0 1.7538 4.6221 -0.4577 C 0 0 0 0 0 0 4.8149 -5.6689 -0.4297 H 0 0 0 0 0 0 3.3703 -6.3747 0.2448 H 0 0 0 0 0 0 3.5034 -6.0766 -1.4999 H 0 0 0 0 0 0 5.5841 -3.0573 0.2986 H 0 0 0 0 0 0 6.2476 -2.0762 2.5016 H 0 0 0 0 0 0 4.6230 -2.1584 4.3990 H 0 0 0 0 0 0 1.7978 -4.0964 2.1149 H 0 0 0 0 0 0 1.2902 -5.8715 0.4363 H 0 0 0 0 0 0 -0.0651 -4.8690 0.1621 H 0 0 0 0 0 0 0.2029 -5.4703 -2.4297 H 0 0 0 0 0 0 1.3798 -6.6231 -1.8918 H 0 0 0 0 0 0 -2.2026 -5.9764 -2.2021 H 0 0 0 0 0 0 -2.7107 -7.1791 -1.0160 H 0 0 0 0 0 0 -1.9995 -5.6687 -0.4808 H 0 0 0 0 0 0 0.3866 -8.7282 -2.2262 H 0 0 0 0 0 0 -1.3442 -8.9412 -2.0110 H 0 0 0 0 0 0 -0.7428 -7.8723 -3.2810 H 0 0 0 0 0 0 2.7819 -2.0908 -0.1128 H 0 0 0 0 0 0 1.3304 -0.5468 -3.0288 H 0 0 0 0 0 0 1.1548 1.8963 -3.3115 H 0 0 0 0 0 0 2.2104 2.4505 0.8410 H 0 0 0 0 0 0 2.3786 0.0322 1.1300 H 0 0 0 0 0 0 2.7711 4.5505 -0.0707 H 0 0 0 0 0 0 1.6103 5.6405 -0.8186 H 0 0 0 0 0 0 1.0446 4.4578 0.3547 H 0 0 0 0 0 0 -0.5972 -7.0709 -1.3055 N 0 3 0 0 0 0 -0.4171 -7.4638 -0.3909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 51 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03853908 > 2_R_10_4_1_3 > 22.4021 > 9.63441e-05 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC03853908-1892 $$$$ ZINC03853909 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -3.4449 0.1382 3.5780 C 0 0 0 0 0 0 -3.3330 -1.2149 2.8958 C 0 0 0 0 0 0 -4.0058 -2.3218 3.4522 C 0 0 0 0 0 0 -3.9218 -3.5849 2.8402 C 0 0 0 0 0 0 -3.1584 -3.7521 1.6710 C 0 0 0 0 0 0 -2.4768 -2.6567 1.1018 C 0 0 0 0 0 0 -2.5797 -1.3786 1.7072 C 0 0 0 0 0 0 -1.8726 -0.2721 1.1737 N 0 0 0 0 0 0 -2.2956 0.5622 0.1931 C 0 0 0 0 0 0 -3.7203 0.4685 -0.6714 S 0 0 0 0 0 0 -1.3775 1.5522 0.0243 N 0 0 0 0 0 0 -0.2033 1.3052 -0.8330 C 0 0 0 0 0 0 -0.5870 1.0448 -2.3145 C 0 0 0 0 0 0 0.2991 0.3343 -4.4965 C 0 0 0 0 0 0 1.0485 2.4514 -3.5167 C 0 0 0 0 0 0 -1.7290 2.9545 0.3490 C 0 0 1 0 0 0 -2.8165 3.0345 0.4230 H 0 0 0 0 0 0 -1.1925 3.3017 1.7503 C 0 0 0 0 0 0 -1.3365 3.9694 -0.7313 C 0 0 0 0 0 0 -0.1994 4.8006 -0.6237 C 0 0 0 0 0 0 0.1011 5.6793 -1.6769 C 0 0 0 0 0 0 -0.7509 5.7143 -2.7921 C 0 0 0 0 0 0 -1.8234 4.9106 -2.9114 N 0 0 0 0 0 0 -2.1461 4.1133 -1.8771 C 0 0 0 0 0 0 -1.6492 -2.8768 -0.1520 C 0 0 0 0 0 0 -3.9040 0.8649 2.9072 H 0 0 0 0 0 0 -4.0611 0.0807 4.4759 H 0 0 0 0 0 0 -2.4611 0.5037 3.8716 H 0 0 0 0 0 0 -4.5946 -2.2104 4.3518 H 0 0 0 0 0 0 -4.4432 -4.4284 3.2705 H 0 0 0 0 0 0 -3.1015 -4.7310 1.2168 H 0 0 0 0 0 0 -1.0484 0.0053 1.6820 H 0 0 0 0 0 0 0.3403 0.4449 -0.4391 H 0 0 0 0 0 0 0.4832 2.1444 -0.7373 H 0 0 0 0 0 0 -1.0582 0.0615 -2.3721 H 0 0 0 0 0 0 -1.3405 1.7468 -2.6698 H 0 0 0 0 0 0 -0.5270 0.7887 -5.0474 H 0 0 0 0 0 0 1.1744 0.3278 -5.1484 H 0 0 0 0 0 0 0.0373 -0.7060 -4.2958 H 0 0 0 0 0 0 1.3368 2.9735 -2.6044 H 0 0 0 0 0 0 1.9222 2.4412 -4.1701 H 0 0 0 0 0 0 0.2727 3.0436 -4.0065 H 0 0 0 0 0 0 -0.1068 3.2255 1.8108 H 0 0 0 0 0 0 -1.4772 4.3146 2.0395 H 0 0 0 0 0 0 -1.6057 2.6313 2.5048 H 0 0 0 0 0 0 0.4483 4.7687 0.2395 H 0 0 0 0 0 0 0.9548 6.3403 -1.6225 H 0 0 0 0 0 0 -0.5476 6.3766 -3.6207 H 0 0 0 0 0 0 -3.0327 3.5091 -2.0028 H 0 0 0 0 0 0 -0.6510 -2.4564 -0.0348 H 0 0 0 0 0 0 -1.5390 -3.9398 -0.3692 H 0 0 0 0 0 0 -2.1342 -2.4085 -1.0082 H 0 0 0 0 0 0 0.5753 1.0713 -3.2388 N 0 3 0 0 0 0 1.3320 0.5795 -2.7832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 53 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03853909 > 16_S_11_19_18_17 > 22.5893 > 9.08488e-05 > 1 > 16_S_11_19_18_17 > 16_S_11_19_18_17 > ZINC03853909-1893 $$$$ ZINC03853910 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.2800 -3.0805 2.1218 C 0 0 0 0 0 0 0.0484 -2.2798 3.3714 C 0 0 0 0 0 0 -0.2179 -2.8428 4.6360 C 0 0 0 0 0 0 0.0808 -2.1272 5.8088 C 0 0 0 0 0 0 0.6395 -0.8395 5.7253 C 0 0 0 0 0 0 0.9088 -0.2582 4.4691 C 0 0 0 0 0 0 0.6313 -0.9915 3.2864 C 0 0 0 0 0 0 0.8514 -0.4215 2.0068 N 0 0 0 0 0 0 2.0253 -0.3640 1.3269 C 0 0 0 0 0 0 3.5039 -0.9243 1.8590 S 0 0 0 0 0 0 1.7965 0.1312 0.0742 N 0 0 0 0 0 0 1.1940 1.4649 -0.1052 C 0 0 0 0 0 0 2.0960 2.5915 0.4531 C 0 0 0 0 0 0 0.3320 4.2601 0.9764 C 0 0 0 0 0 0 2.5883 5.0016 0.3555 C 0 0 0 0 0 0 2.3375 -0.5200 -1.1398 C 0 0 2 0 0 0 2.6954 -1.5152 -0.8650 H 0 0 0 0 0 0 3.5561 0.2506 -1.6942 C 0 0 0 0 0 0 1.2372 -0.7953 -2.1732 C 0 0 0 0 0 0 1.4317 -0.6248 -3.5627 C 0 0 0 0 0 0 0.3703 -0.9015 -4.4396 C 0 0 0 0 0 0 -0.8466 -1.3569 -3.9079 C 0 0 0 0 0 0 -1.0425 -1.5358 -2.5886 N 0 0 0 0 0 0 -0.0172 -1.2925 -1.7568 C 0 0 0 0 0 0 1.4904 1.1437 4.4222 C 0 0 0 0 0 0 0.6155 -3.2297 1.5176 H 0 0 0 0 0 0 -0.6748 -4.0655 2.3736 H 0 0 0 0 0 0 -1.0285 -2.5664 1.5191 H 0 0 0 0 0 0 -0.6495 -3.8305 4.7168 H 0 0 0 0 0 0 -0.1211 -2.5675 6.7752 H 0 0 0 0 0 0 0.8582 -0.3029 6.6375 H 0 0 0 0 0 0 0.0190 -0.2667 1.4623 H 0 0 0 0 0 0 1.0145 1.6349 -1.1677 H 0 0 0 0 0 0 0.2107 1.4769 0.3648 H 0 0 0 0 0 0 2.2594 2.4690 1.5259 H 0 0 0 0 0 0 3.0805 2.5073 -0.0109 H 0 0 0 0 0 0 0.5286 4.2178 2.0494 H 0 0 0 0 0 0 -0.0371 5.2607 0.7444 H 0 0 0 0 0 0 -0.4786 3.5656 0.7541 H 0 0 0 0 0 0 3.4441 4.8178 -0.2966 H 0 0 0 0 0 0 2.1930 5.9860 0.0986 H 0 0 0 0 0 0 2.9519 5.0429 1.3841 H 0 0 0 0 0 0 4.0669 -0.3289 -2.4644 H 0 0 0 0 0 0 3.2794 1.2105 -2.1291 H 0 0 0 0 0 0 4.2972 0.4336 -0.9153 H 0 0 0 0 0 0 2.3702 -0.2826 -3.9713 H 0 0 0 0 0 0 0.4857 -0.7815 -5.5073 H 0 0 0 0 0 0 -1.6824 -1.5782 -4.5553 H 0 0 0 0 0 0 -0.2188 -1.4737 -0.7114 H 0 0 0 0 0 0 0.9525 1.7624 3.7056 H 0 0 0 0 0 0 1.4232 1.6286 5.3967 H 0 0 0 0 0 0 2.5429 1.1050 4.1415 H 0 0 0 0 0 0 1.5535 3.9509 0.1909 N 0 3 0 0 0 0 1.2897 3.9748 -0.7862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 53 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03853910 > 16_R_11_19_18_17 > 25.9868 > 0.000105144 > 1 > 16_R_11_19_18_17 > 16_R_11_19_18_17 > ZINC03853910-1894 $$$$ ZINC03853912 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -6.6404 6.3003 -1.0540 C 0 0 0 0 0 0 -5.9484 6.0009 0.2602 C 0 0 0 0 0 0 -6.5459 6.3825 1.4770 C 0 0 0 0 0 0 -5.9051 6.0992 2.6971 C 0 0 0 0 0 0 -4.6574 5.4416 2.7143 C 0 0 0 0 0 0 -4.0410 5.0789 1.4925 C 0 0 0 0 0 0 -4.7024 5.3435 0.2706 C 0 0 0 0 0 0 -2.8128 4.3657 1.5270 N 0 0 0 0 0 0 -1.6451 4.6128 0.8739 C 0 0 0 0 0 0 -1.3503 5.9691 -0.0730 S 0 0 0 0 0 0 -0.6852 3.6681 1.1861 N 0 0 0 0 0 0 0.7540 4.0032 1.0819 C 0 0 0 0 0 0 1.3483 3.7644 -0.3291 C 0 0 0 0 0 0 3.4872 3.7048 -1.5548 C 0 0 0 0 0 0 2.6673 5.8323 -0.6496 C 0 0 0 0 0 0 -1.0310 2.3439 1.7820 C 0 0 1 0 0 0 -1.9537 2.0260 1.2903 H 0 0 0 0 0 0 -0.0414 1.2050 1.4617 C 0 0 0 0 0 0 -1.3549 2.3924 3.2745 C 0 0 0 0 0 0 -2.2756 1.4769 3.8263 C 0 0 0 0 0 0 -2.5604 1.5433 5.1991 C 0 0 0 0 0 0 -1.9098 2.5128 5.9795 C 0 0 0 0 0 0 -1.0251 3.3873 5.4641 N 0 0 0 0 0 0 -0.7471 3.3170 4.1528 C 0 0 0 0 0 0 -3.9948 5.1455 4.0491 C 0 0 0 0 0 0 -7.7201 6.3753 -0.9203 H 0 0 0 0 0 0 -6.2799 7.2451 -1.4617 H 0 0 0 0 0 0 -6.4472 5.5143 -1.7845 H 0 0 0 0 0 0 -7.5003 6.8904 1.4814 H 0 0 0 0 0 0 -6.3819 6.3919 3.6217 H 0 0 0 0 0 0 -4.2566 5.0461 -0.6673 H 0 0 0 0 0 0 -2.7556 3.6608 2.2489 H 0 0 0 0 0 0 0.8873 5.0388 1.3956 H 0 0 0 0 0 0 1.3197 3.4413 1.8241 H 0 0 0 0 0 0 1.4103 2.6899 -0.4988 H 0 0 0 0 0 0 0.7021 4.1441 -1.1215 H 0 0 0 0 0 0 3.0095 3.8385 -2.5273 H 0 0 0 0 0 0 4.4939 4.1221 -1.6145 H 0 0 0 0 0 0 3.5917 2.6336 -1.3740 H 0 0 0 0 0 0 2.1801 6.3302 0.1892 H 0 0 0 0 0 0 3.6758 6.2428 -0.7213 H 0 0 0 0 0 0 2.1276 6.1121 -1.5566 H 0 0 0 0 0 0 -0.4436 0.2501 1.8036 H 0 0 0 0 0 0 0.9226 1.3238 1.9553 H 0 0 0 0 0 0 0.1179 1.0977 0.3897 H 0 0 0 0 0 0 -2.7628 0.7367 3.2077 H 0 0 0 0 0 0 -3.2630 0.8601 5.6551 H 0 0 0 0 0 0 -2.1069 2.5912 7.0386 H 0 0 0 0 0 0 -0.0271 4.0367 3.7941 H 0 0 0 0 0 0 -2.9724 5.5239 4.0672 H 0 0 0 0 0 0 -4.5334 5.6151 4.8727 H 0 0 0 0 0 0 -3.9738 4.0719 4.2339 H 0 0 0 0 0 0 2.7038 4.3566 -0.4770 N 0 3 0 0 0 0 3.2014 4.1728 0.3843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 53 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03853912 > 16_S_11_19_18_17 > 18.2042 > 6.8288e-05 > 1 > 16_S_11_19_18_17 > 16_S_11_19_18_17 > ZINC03853912-1895 $$$$ ZINC03853913 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.2365 1.1206 -1.6783 C 0 0 0 0 0 0 -0.4272 1.6661 -0.5192 C 0 0 0 0 0 0 -0.6213 1.1552 0.7784 C 0 0 0 0 0 0 0.1264 1.6639 1.8560 C 0 0 0 0 0 0 1.0712 2.6906 1.6500 C 0 0 0 0 0 0 1.2604 3.2175 0.3496 C 0 0 0 0 0 0 0.5208 2.6860 -0.7334 C 0 0 0 0 0 0 2.2652 4.2028 0.1558 N 0 0 0 0 0 0 2.2171 5.3648 -0.5467 C 0 0 0 0 0 0 0.8730 6.0534 -1.2564 S 0 0 0 0 0 0 3.4425 5.9675 -0.4841 N 0 0 0 0 0 0 4.6474 5.2630 -0.9624 C 0 0 0 0 0 0 4.5703 4.9342 -2.4727 C 0 0 0 0 0 0 6.0262 2.9227 -2.5001 C 0 0 0 0 0 0 5.8920 4.3766 -4.4732 C 0 0 0 0 0 0 3.6032 7.4025 -0.1598 C 0 0 2 0 0 0 2.6561 7.7744 0.2384 H 0 0 0 0 0 0 3.9080 8.2308 -1.4277 C 0 0 0 0 0 0 4.5969 7.6133 0.9904 C 0 0 0 0 0 0 5.5342 8.6709 1.0087 C 0 0 0 0 0 0 6.4086 8.7890 2.1013 C 0 0 0 0 0 0 6.3112 7.8612 3.1504 C 0 0 0 0 0 0 5.4160 6.8563 3.1524 N 0 0 0 0 0 0 4.5655 6.7634 2.1178 C 0 0 0 0 0 0 1.8538 3.2253 2.8384 C 0 0 0 0 0 0 -0.7132 0.2879 -2.1484 H 0 0 0 0 0 0 -2.2102 0.7647 -1.3391 H 0 0 0 0 0 0 -1.4088 1.8907 -2.4310 H 0 0 0 0 0 0 -1.3467 0.3730 0.9549 H 0 0 0 0 0 0 -0.0379 1.2609 2.8455 H 0 0 0 0 0 0 0.6660 3.0609 -1.7356 H 0 0 0 0 0 0 3.0656 4.1024 0.7579 H 0 0 0 0 0 0 5.5240 5.8831 -0.7700 H 0 0 0 0 0 0 4.7906 4.3605 -0.3683 H 0 0 0 0 0 0 3.7214 4.2825 -2.6909 H 0 0 0 0 0 0 4.3847 5.8621 -3.0172 H 0 0 0 0 0 0 5.2094 2.2642 -2.8020 H 0 0 0 0 0 0 6.9539 2.5061 -2.8965 H 0 0 0 0 0 0 6.1035 2.8875 -1.4132 H 0 0 0 0 0 0 5.8295 5.4085 -4.8235 H 0 0 0 0 0 0 6.8373 3.9696 -4.8364 H 0 0 0 0 0 0 5.0816 3.8132 -4.9399 H 0 0 0 0 0 0 4.9023 8.0322 -1.8263 H 0 0 0 0 0 0 3.1823 8.0293 -2.2165 H 0 0 0 0 0 0 3.8390 9.2998 -1.2217 H 0 0 0 0 0 0 5.6032 9.3881 0.2051 H 0 0 0 0 0 0 7.1370 9.5860 2.1466 H 0 0 0 0 0 0 6.9696 7.9239 4.0043 H 0 0 0 0 0 0 3.8523 5.9546 2.1788 H 0 0 0 0 0 0 2.9143 2.9948 2.7393 H 0 0 0 0 0 0 1.7343 4.3063 2.9211 H 0 0 0 0 0 0 1.5033 2.7855 3.7729 H 0 0 0 0 0 0 5.8141 4.3073 -2.9931 N 0 3 0 0 0 0 6.5863 4.8644 -2.6497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 53 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03853913 > 16_R_11_19_18_17 > 27.5 > 8.31787e-05 > 1 > 16_R_11_19_18_17 > 16_R_11_19_18_17 > ZINC03853913-1896 $$$$ ZINC03853914 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -3.6478 8.9538 4.1950 C 0 0 0 0 0 0 -2.2533 8.7478 4.8152 C 0 0 1 0 0 0 -1.5684 9.3173 4.1828 H 0 0 0 0 0 0 -2.0983 9.3647 6.2112 C 0 0 0 0 0 0 -3.1985 9.6404 7.0533 C 0 0 0 0 0 0 -2.9596 10.1732 8.3304 C 0 0 0 0 0 0 -1.6354 10.4318 8.7178 C 0 0 0 0 0 0 -0.5812 10.1538 7.9294 N 0 0 0 0 0 0 -0.8128 9.7013 6.6840 C 0 0 0 0 0 0 -1.8992 7.3095 4.7456 N 0 0 0 0 0 0 -2.1542 6.4802 5.9389 C 0 0 0 0 0 0 -0.8657 6.2286 6.7681 C 0 0 0 0 0 0 0.0643 4.9363 8.6435 C 0 0 0 0 0 0 -1.6633 6.6210 9.0719 C 0 0 0 0 0 0 -1.0484 6.8395 3.7906 C 0 0 0 0 0 0 0.4926 7.4348 3.5530 S 0 0 0 0 0 0 -1.6871 5.8839 3.0681 N 0 0 0 0 0 0 -1.1681 5.0457 2.0454 C 0 0 0 0 0 0 -1.9165 4.8917 0.8612 C 0 0 0 0 0 0 -1.4609 4.0284 -0.1525 C 0 0 0 0 0 0 -0.2679 3.2997 0.0172 C 0 0 0 0 0 0 0.4820 3.4251 1.2124 C 0 0 0 0 0 0 0.0176 4.2946 2.2189 C 0 0 0 0 0 0 1.6481 2.7402 1.4737 O 0 0 0 0 0 0 2.1980 1.9360 0.4393 C 0 0 0 0 0 0 -4.4262 8.4093 4.7297 H 0 0 0 0 0 0 -3.9203 10.0103 4.1838 H 0 0 0 0 0 0 -3.6682 8.6128 3.1590 H 0 0 0 0 0 0 -4.2141 9.4409 6.7461 H 0 0 0 0 0 0 -3.7781 10.4093 8.9959 H 0 0 0 0 0 0 -1.4160 10.8389 9.6939 H 0 0 0 0 0 0 0.0613 9.5222 6.0752 H 0 0 0 0 0 0 -2.9306 6.9532 6.5377 H 0 0 0 0 0 0 -2.5798 5.5265 5.6231 H 0 0 0 0 0 0 -0.2249 5.5511 6.1997 H 0 0 0 0 0 0 -0.2804 7.1386 6.8958 H 0 0 0 0 0 0 0.8933 5.6317 8.7906 H 0 0 0 0 0 0 -0.1559 4.4678 9.6042 H 0 0 0 0 0 0 0.4026 4.1477 7.9691 H 0 0 0 0 0 0 -2.5911 7.0735 8.7219 H 0 0 0 0 0 0 -1.8783 6.1507 10.0326 H 0 0 0 0 0 0 -0.9476 7.4269 9.2477 H 0 0 0 0 0 0 -2.6859 5.8402 3.1960 H 0 0 0 0 0 0 -2.8351 5.4405 0.7101 H 0 0 0 0 0 0 -2.0280 3.9223 -1.0664 H 0 0 0 0 0 0 0.0475 2.6467 -0.7828 H 0 0 0 0 0 0 0.5949 4.3771 3.1272 H 0 0 0 0 0 0 3.1385 1.5036 0.7806 H 0 0 0 0 0 0 2.4118 2.5249 -0.4539 H 0 0 0 0 0 0 1.5327 1.1120 0.1785 H 0 0 0 0 0 0 -1.1297 5.6310 8.1018 N 0 3 0 0 0 0 -1.8370 4.9193 7.9767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 51 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03853914 > 2_S_10_4_1_3 > 32.0735 > 7.81037e-05 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC03853914-1897 $$$$ ZINC03853915 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.6018 0.6389 -0.3535 C 0 0 0 0 0 0 0.5265 1.8102 0.6503 C 0 0 2 0 0 0 1.0718 2.6151 0.1537 H 0 0 0 0 0 0 1.3404 1.4721 1.9003 C 0 0 0 0 0 0 2.7253 1.7373 1.9431 C 0 0 0 0 0 0 3.4431 1.4173 3.1062 C 0 0 0 0 0 0 2.7589 0.8328 4.1849 C 0 0 0 0 0 0 1.4406 0.5591 4.1493 N 0 0 0 0 0 0 0.7588 0.8724 3.0375 C 0 0 0 0 0 0 -0.8379 2.3780 0.9143 N 0 0 0 0 0 0 -2.0028 1.6421 0.3612 C 0 0 0 0 0 0 -2.4888 0.5013 1.2910 C 0 0 0 0 0 0 -3.7363 -0.8246 -0.3995 C 0 0 0 0 0 0 -4.4382 -0.8468 1.9555 C 0 0 0 0 0 0 -1.0440 3.4341 1.7856 C 0 0 0 0 0 0 -2.5214 3.8182 2.4897 S 0 0 0 0 0 0 0.0726 4.2017 1.9116 N 0 0 0 0 0 0 0.3120 5.2832 2.7989 C 0 0 0 0 0 0 0.7600 6.5097 2.2698 C 0 0 0 0 0 0 1.0561 7.5800 3.1341 C 0 0 0 0 0 0 0.9250 7.4253 4.5280 C 0 0 0 0 0 0 0.5011 6.1885 5.0742 C 0 0 0 0 0 0 0.2060 5.1243 4.1992 C 0 0 0 0 0 0 0.3590 5.9424 6.4220 O 0 0 0 0 0 0 0.6281 7.0016 7.3296 C 0 0 0 0 0 0 0.1114 -0.2623 0.0111 H 0 0 0 0 0 0 0.1879 0.9007 -1.3276 H 0 0 0 0 0 0 1.6429 0.3700 -0.5398 H 0 0 0 0 0 0 3.2334 2.1839 1.1006 H 0 0 0 0 0 0 4.5036 1.6129 3.1776 H 0 0 0 0 0 0 3.2821 0.5736 5.0936 H 0 0 0 0 0 0 -0.2937 0.6376 3.0607 H 0 0 0 0 0 0 -2.8182 2.3406 0.1673 H 0 0 0 0 0 0 -1.7794 1.2601 -0.6311 H 0 0 0 0 0 0 -1.7477 -0.2970 1.3482 H 0 0 0 0 0 0 -2.5908 0.8774 2.3095 H 0 0 0 0 0 0 -3.0642 -1.6805 -0.3152 H 0 0 0 0 0 0 -4.7230 -1.2003 -0.6760 H 0 0 0 0 0 0 -3.3908 -0.2032 -1.2262 H 0 0 0 0 0 0 -4.5702 -0.2414 2.8544 H 0 0 0 0 0 0 -5.4274 -1.1968 1.6555 H 0 0 0 0 0 0 -3.8379 -1.7188 2.2218 H 0 0 0 0 0 0 0.8512 3.9559 1.3228 H 0 0 0 0 0 0 0.8691 6.6455 1.2035 H 0 0 0 0 0 0 1.3871 8.5254 2.7288 H 0 0 0 0 0 0 1.1621 8.2696 5.1577 H 0 0 0 0 0 0 -0.1047 4.1794 4.6211 H 0 0 0 0 0 0 1.6657 7.3314 7.2615 H 0 0 0 0 0 0 -0.0340 7.8515 7.1587 H 0 0 0 0 0 0 0.4600 6.6536 8.3488 H 0 0 0 0 0 0 -3.7984 -0.0613 0.8717 N 0 3 0 0 0 0 -4.4077 0.7328 0.7169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 51 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03853915 > 2_R_10_4_1_3 > 28.2512 > 7.73939e-05 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC03853915-1898 $$$$ ZINC03853916 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -5.9364 1.1789 4.4034 C 0 0 0 0 0 0 -4.7561 0.6675 5.2382 C 0 0 0 0 0 0 -4.5140 -0.8239 5.0504 C 0 0 0 0 0 0 -5.0086 -1.7175 6.0243 C 0 0 0 0 0 0 -4.8031 -3.1034 5.8944 C 0 0 0 0 0 0 -4.0943 -3.6075 4.7895 C 0 0 0 0 0 0 -3.5994 -2.7261 3.8109 C 0 0 0 0 0 0 -3.8239 -1.3339 3.9213 C 0 0 0 0 0 0 -3.2891 -0.4318 2.9620 N 0 0 0 0 0 0 -3.4563 -0.4069 1.6118 C 0 0 0 0 0 0 -4.4894 -1.4242 0.7628 S 0 0 0 0 0 0 -2.7600 0.6394 1.0359 N 0 0 0 0 0 0 -3.1945 1.2001 -0.2648 C 0 0 0 0 0 0 -2.5993 0.4623 -1.4905 C 0 0 0 0 0 0 -2.3882 0.6186 -3.9424 C 0 0 0 0 0 0 -4.5950 0.2497 -2.9365 C 0 0 0 0 0 0 -1.6553 1.3511 1.7434 C 0 0 1 0 0 0 -1.1093 0.5843 2.2985 H 0 0 0 0 0 0 -0.5786 1.9622 0.8236 C 0 0 0 0 0 0 -2.1284 2.3603 2.7882 C 0 0 0 0 0 0 -1.3472 2.6046 3.9373 C 0 0 0 0 0 0 -1.8040 3.5340 4.8847 C 0 0 0 0 0 0 -3.0176 4.2005 4.6491 C 0 0 0 0 0 0 -3.7664 3.9816 3.5518 N 0 0 0 0 0 0 -3.3263 3.0954 2.6446 C 0 0 0 0 0 0 -5.7744 1.0193 3.3379 H 0 0 0 0 0 0 -6.8601 0.6691 4.6793 H 0 0 0 0 0 0 -6.0870 2.2477 4.5593 H 0 0 0 0 0 0 -4.9476 0.8712 6.2926 H 0 0 0 0 0 0 -3.8512 1.2233 4.9973 H 0 0 0 0 0 0 -5.5515 -1.3438 6.8809 H 0 0 0 0 0 0 -5.1862 -3.7796 6.6459 H 0 0 0 0 0 0 -3.9301 -4.6712 4.6935 H 0 0 0 0 0 0 -3.0511 -3.1318 2.9734 H 0 0 0 0 0 0 -2.8520 0.3915 3.3517 H 0 0 0 0 0 0 -4.2844 1.1953 -0.2923 H 0 0 0 0 0 0 -2.9469 2.2598 -0.3127 H 0 0 0 0 0 0 -1.5364 0.6949 -1.5489 H 0 0 0 0 0 0 -2.6514 -0.6223 -1.3878 H 0 0 0 0 0 0 -2.1704 -0.4449 -4.0576 H 0 0 0 0 0 0 -2.8679 0.9649 -4.8595 H 0 0 0 0 0 0 -1.4392 1.1502 -3.8536 H 0 0 0 0 0 0 -5.2720 0.5087 -2.1221 H 0 0 0 0 0 0 -5.0647 0.5893 -3.8611 H 0 0 0 0 0 0 -4.5291 -0.8394 -2.9760 H 0 0 0 0 0 0 -0.1645 1.2227 0.1396 H 0 0 0 0 0 0 0.2607 2.3268 1.4180 H 0 0 0 0 0 0 -0.9391 2.8156 0.2501 H 0 0 0 0 0 0 -0.4136 2.0840 4.0963 H 0 0 0 0 0 0 -1.2337 3.7430 5.7787 H 0 0 0 0 0 0 -3.3969 4.9220 5.3577 H 0 0 0 0 0 0 -3.9635 2.9615 1.7838 H 0 0 0 0 0 0 -3.2535 0.8654 -2.7631 N 0 3 0 0 0 0 -3.3920 1.8664 -2.7194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03853916 > 17_S_12_20_19_18 > 19.7224 > 4.17463e-05 > 1 > 17_S_12_20_19_18 > 17_S_12_20_19_18 > ZINC03853916-1899 $$$$ ZINC03853917 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.8239 -2.9815 3.0446 C 0 0 0 0 0 0 -1.8395 -3.1302 1.9050 C 0 0 0 0 0 0 -3.1118 -2.3377 2.1673 C 0 0 0 0 0 0 -4.1739 -2.9736 2.8448 C 0 0 0 0 0 0 -5.3630 -2.2763 3.1261 C 0 0 0 0 0 0 -5.4943 -0.9304 2.7412 C 0 0 0 0 0 0 -4.4398 -0.2859 2.0688 C 0 0 0 0 0 0 -3.2524 -0.9883 1.7546 C 0 0 0 0 0 0 -2.1535 -0.3341 1.1330 N 0 0 0 0 0 0 -2.1089 0.4239 0.0055 C 0 0 0 0 0 0 -3.4046 0.6686 -1.0355 S 0 0 0 0 0 0 -0.8274 0.8772 -0.2461 N 0 0 0 0 0 0 -0.4505 1.4178 -1.5691 C 0 0 0 0 0 0 -0.7605 2.9280 -1.7021 C 0 0 0 0 0 0 -1.2749 4.7310 -3.3001 C 0 0 0 0 0 0 0.7863 3.4231 -3.5845 C 0 0 0 0 0 0 0.2851 0.9776 0.7417 C 0 0 2 0 0 0 0.9404 1.7822 0.4049 H 0 0 0 0 0 0 1.1346 -0.3097 0.6697 C 0 0 0 0 0 0 -0.0833 1.4160 2.1689 C 0 0 0 0 0 0 -0.9976 2.4721 2.3811 C 0 0 0 0 0 0 -1.3167 2.8591 3.6909 C 0 0 0 0 0 0 -0.7007 2.1881 4.7590 C 0 0 0 0 0 0 0.1920 1.1997 4.5755 N 0 0 0 0 0 0 0.4995 0.8338 3.3206 C 0 0 0 0 0 0 0.0841 -3.5480 2.8369 H 0 0 0 0 0 0 -0.5433 -1.9406 3.2010 H 0 0 0 0 0 0 -1.2361 -3.3529 3.9838 H 0 0 0 0 0 0 -2.0977 -4.1836 1.7862 H 0 0 0 0 0 0 -1.3965 -2.8330 0.9545 H 0 0 0 0 0 0 -4.0793 -4.0031 3.1598 H 0 0 0 0 0 0 -6.1707 -2.7720 3.6462 H 0 0 0 0 0 0 -6.4023 -0.3905 2.9683 H 0 0 0 0 0 0 -4.5545 0.7538 1.8006 H 0 0 0 0 0 0 -1.2678 -0.4749 1.5941 H 0 0 0 0 0 0 -0.9392 0.8462 -2.3601 H 0 0 0 0 0 0 0.6140 1.2416 -1.7265 H 0 0 0 0 0 0 -1.7821 3.1229 -1.3737 H 0 0 0 0 0 0 -0.1207 3.5083 -1.0345 H 0 0 0 0 0 0 -0.8071 5.5077 -2.6923 H 0 0 0 0 0 0 -1.2194 5.0412 -4.3450 H 0 0 0 0 0 0 -2.3327 4.6852 -3.0341 H 0 0 0 0 0 0 1.2244 2.4248 -3.5630 H 0 0 0 0 0 0 0.8379 3.7693 -4.6183 H 0 0 0 0 0 0 1.4129 4.0814 -2.9800 H 0 0 0 0 0 0 0.6211 -1.1684 1.1021 H 0 0 0 0 0 0 1.3813 -0.5708 -0.3600 H 0 0 0 0 0 0 2.0861 -0.1927 1.1902 H 0 0 0 0 0 0 -1.4635 2.9778 1.5487 H 0 0 0 0 0 0 -2.0232 3.6529 3.8859 H 0 0 0 0 0 0 -0.9238 2.4558 5.7813 H 0 0 0 0 0 0 1.2219 0.0354 3.2519 H 0 0 0 0 0 0 -0.6161 3.4172 -3.0983 N 0 3 0 0 0 0 -1.1303 2.7647 -3.6779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03853917 > 17_R_12_20_19_18 > 20.1582 > 9.23019e-05 > 1 > 17_R_12_20_19_18 > 17_R_12_20_19_18 > ZINC03853917-1900 $$$$ ZINC03854570 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.4023 4.8438 0.2586 C 0 0 0 0 0 0 1.0946 3.4860 0.1306 C 0 0 0 0 0 0 0.1635 2.5636 -0.4134 O 0 0 0 0 0 0 0.5677 1.2619 -0.6304 C 0 0 0 0 0 0 1.8660 0.7803 -0.3264 C 0 0 0 0 0 0 2.2134 -0.5638 -0.5632 C 0 0 0 0 0 0 1.2608 -1.4309 -1.1330 C 0 0 0 0 0 0 -0.0302 -0.9656 -1.4401 C 0 0 0 0 0 0 -0.3875 0.3820 -1.1887 C 0 0 0 0 0 0 -1.6335 0.9070 -1.4597 O 0 0 0 0 0 0 -2.6139 0.0731 -2.0628 C 0 0 0 0 0 0 -3.9226 0.8011 -2.3190 C 0 0 0 0 0 0 -4.0156 2.2031 -2.1807 C 0 0 0 0 0 0 -5.2348 2.8624 -2.4314 C 0 0 0 0 0 0 -6.3707 2.1256 -2.8244 C 0 0 0 0 0 0 -6.2793 0.7263 -2.9695 C 0 0 0 0 0 0 -5.0596 0.0680 -2.7183 C 0 0 0 0 0 0 -7.6804 2.8357 -3.0969 C 0 0 0 0 0 0 3.5706 -1.0276 -0.2463 C 0 0 0 0 0 0 3.9467 -2.1275 0.4450 C 0 0 0 0 0 0 3.2056 -3.1040 1.1964 C 0 0 0 0 0 0 1.9309 -2.9964 1.6112 C 0 0 0 0 0 0 4.0145 -4.1563 1.5704 N 0 0 0 0 0 0 4.0399 -4.3723 2.5572 H 0 0 0 0 0 0 5.3431 -3.7512 1.1718 O 0 0 0 0 0 0 5.3311 -2.5600 0.5361 C 0 0 0 0 0 0 6.3197 -1.9680 0.1070 O 0 0 0 0 0 0 -0.4679 4.7764 0.9118 H 0 0 0 0 0 0 1.0786 5.5908 0.6740 H 0 0 0 0 0 0 0.0630 5.2002 -0.7142 H 0 0 0 0 0 0 1.4323 3.1524 1.1130 H 0 0 0 0 0 0 1.9653 3.5782 -0.5205 H 0 0 0 0 0 0 2.6156 1.4288 0.0994 H 0 0 0 0 0 0 1.5191 -2.4605 -1.3362 H 0 0 0 0 0 0 -0.7289 -1.6654 -1.8706 H 0 0 0 0 0 0 -2.2465 -0.3042 -3.0184 H 0 0 0 0 0 0 -2.8208 -0.7807 -1.4158 H 0 0 0 0 0 0 -3.1515 2.7792 -1.8809 H 0 0 0 0 0 0 -5.2906 3.9357 -2.3210 H 0 0 0 0 0 0 -7.1425 0.1527 -3.2748 H 0 0 0 0 0 0 -4.9981 -1.0042 -2.8331 H 0 0 0 0 0 0 -8.5288 2.1851 -2.8829 H 0 0 0 0 0 0 -7.7760 3.7270 -2.4760 H 0 0 0 0 0 0 -7.7333 3.1380 -4.1429 H 0 0 0 0 0 0 4.3540 -0.4593 -0.7296 H 0 0 0 0 0 0 1.3193 -2.1364 1.3854 H 0 0 0 0 0 0 1.4714 -3.7696 2.2097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03854570 > 35.9046 > 7.12322e-05 > 1 > ZINC03854570-1901 $$$$ ZINC03854571 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.7536 1.9041 0.8800 C 0 0 0 0 0 0 0.0118 1.2937 -0.2952 C 0 0 0 0 0 0 -0.7157 1.5604 -1.4836 O 0 0 0 0 0 0 -0.2026 1.1247 -2.6888 C 0 0 0 0 0 0 0.9988 0.3818 -2.8103 C 0 0 0 0 0 0 1.4759 -0.0328 -4.0701 C 0 0 0 0 0 0 0.7305 0.2918 -5.2210 C 0 0 0 0 0 0 -0.4619 1.0295 -5.1155 C 0 0 0 0 0 0 -0.9376 1.4522 -3.8504 C 0 0 0 0 0 0 -2.0980 2.1755 -3.6705 O 0 0 0 0 0 0 -2.8270 2.5959 -4.8160 C 0 0 0 0 0 0 -4.0523 3.4198 -4.4578 C 0 0 0 0 0 0 -4.2367 3.9191 -3.1502 C 0 0 0 0 0 0 -5.3732 4.6903 -2.8380 C 0 0 0 0 0 0 -6.3335 4.9708 -3.8312 C 0 0 0 0 0 0 -6.1486 4.4794 -5.1396 C 0 0 0 0 0 0 -5.0117 3.7080 -5.4507 C 0 0 0 0 0 0 -7.5537 5.8028 -3.4956 C 0 0 0 0 0 0 2.7257 -0.8118 -4.1334 C 0 0 0 0 0 0 3.7758 -0.6975 -4.9819 C 0 0 0 0 0 0 4.9388 -1.5364 -5.0453 C 0 0 0 0 0 0 5.2059 -2.5670 -4.2229 C 0 0 0 0 0 0 5.7907 -1.1480 -6.0560 N 0 0 0 0 0 0 6.7313 -0.9001 -5.7820 H 0 0 0 0 0 0 5.1723 0.0297 -6.6148 O 0 0 0 0 0 0 4.0071 0.3273 -5.9991 C 0 0 0 0 0 0 3.3158 1.3089 -6.2580 O 0 0 0 0 0 0 -0.8636 2.9813 0.7540 H 0 0 0 0 0 0 -1.7521 1.4735 0.9588 H 0 0 0 0 0 0 -0.2342 1.7260 1.8213 H 0 0 0 0 0 0 0.1164 0.2181 -0.1457 H 0 0 0 0 0 0 1.0090 1.7332 -0.3514 H 0 0 0 0 0 0 1.5789 0.1211 -1.9395 H 0 0 0 0 0 0 1.0677 -0.0239 -6.1975 H 0 0 0 0 0 0 -0.9932 1.2576 -6.0258 H 0 0 0 0 0 0 -2.1907 3.2021 -5.4626 H 0 0 0 0 0 0 -3.1571 1.7241 -5.3829 H 0 0 0 0 0 0 -3.5063 3.7115 -2.3809 H 0 0 0 0 0 0 -5.5007 5.0649 -1.8327 H 0 0 0 0 0 0 -6.8757 4.6926 -5.9098 H 0 0 0 0 0 0 -4.8767 3.3368 -6.4560 H 0 0 0 0 0 0 -8.4008 5.5234 -4.1226 H 0 0 0 0 0 0 -7.8458 5.6622 -2.4545 H 0 0 0 0 0 0 -7.3421 6.8605 -3.6537 H 0 0 0 0 0 0 2.7433 -1.6328 -3.4349 H 0 0 0 0 0 0 4.5379 -2.8617 -3.4275 H 0 0 0 0 0 0 6.1087 -3.1499 -4.3371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03854571 > 37.2596 > 9.78677e-05 > 1 > ZINC03854571-1902 $$$$ ZINC03854734 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 1.0000 4.3086 0.9579 C 0 0 0 0 0 0 1.7836 3.6051 -0.1349 C 0 0 0 0 0 0 2.8946 4.2581 -0.7070 C 0 0 0 0 0 0 3.6285 3.6431 -1.7367 C 0 0 0 0 0 0 3.2510 2.3735 -2.2087 C 0 0 0 0 0 0 2.1424 1.7066 -1.6483 C 0 0 0 0 0 0 1.4168 2.3147 -0.5935 C 0 0 0 0 0 0 0.2835 1.6501 -0.0548 N 0 0 0 0 0 0 0.2521 0.8167 1.0202 C 0 0 0 0 0 0 1.5747 0.5216 2.0144 S 0 0 0 0 0 0 -0.9139 0.0805 1.0668 N 0 0 0 0 0 0 -0.8462 -1.3462 1.4605 C 0 0 0 0 0 0 -1.0218 -1.5843 2.9838 C 0 0 0 0 0 0 0.8219 -3.1654 3.4482 C 0 0 0 0 0 0 -1.3033 -3.3760 4.6545 C 0 0 0 0 0 0 -2.2544 0.6168 0.6769 C 0 0 1 0 0 0 -2.3476 0.3634 -0.3813 H 0 0 0 0 0 0 -3.4696 -0.0389 1.3704 C 0 0 0 0 0 0 -2.4148 2.1322 0.7621 C 0 0 0 0 0 0 -2.3979 2.8080 1.9959 C 0 0 0 0 0 0 -2.5940 4.2007 1.9964 C 0 0 0 0 0 0 -2.7846 4.8524 0.7664 C 0 0 0 0 0 0 -2.7646 4.0906 -0.4140 C 0 0 0 0 0 0 -2.5713 2.7549 -0.4184 N 0 0 0 0 0 0 1.7497 0.3427 -2.1889 C 0 0 0 0 0 0 0.9451 3.6952 1.8565 H 0 0 0 0 0 0 1.4605 5.2581 1.2314 H 0 0 0 0 0 0 -0.0109 4.5148 0.6128 H 0 0 0 0 0 0 3.1901 5.2389 -0.3629 H 0 0 0 0 0 0 4.4784 4.1504 -2.1710 H 0 0 0 0 0 0 3.8189 1.9186 -3.0075 H 0 0 0 0 0 0 -0.5846 1.8052 -0.5549 H 0 0 0 0 0 0 -1.5832 -1.9172 0.8966 H 0 0 0 0 0 0 0.1040 -1.7514 1.1107 H 0 0 0 0 0 0 -0.4573 -0.8703 3.5845 H 0 0 0 0 0 0 -2.0654 -1.4116 3.2438 H 0 0 0 0 0 0 1.2802 -2.5118 4.1931 H 0 0 0 0 0 0 1.0665 -4.1955 3.7125 H 0 0 0 0 0 0 1.3021 -2.9595 2.4912 H 0 0 0 0 0 0 -2.3902 -3.3177 4.5748 H 0 0 0 0 0 0 -1.0528 -4.4075 4.9084 H 0 0 0 0 0 0 -0.9907 -2.7400 5.4849 H 0 0 0 0 0 0 -4.3908 0.3741 0.9553 H 0 0 0 0 0 0 -3.5335 -1.1145 1.2201 H 0 0 0 0 0 0 -3.4914 0.1736 2.4388 H 0 0 0 0 0 0 -2.2572 2.2794 2.9265 H 0 0 0 0 0 0 -2.6000 4.7587 2.9216 H 0 0 0 0 0 0 -2.9412 5.9207 0.7234 H 0 0 0 0 0 0 -2.8998 4.5626 -1.3761 H 0 0 0 0 0 0 0.7090 0.3450 -2.5135 H 0 0 0 0 0 0 2.3649 0.0623 -3.0444 H 0 0 0 0 0 0 1.8763 -0.4189 -1.4198 H 0 0 0 0 0 0 -0.6496 -2.9657 3.3877 N 0 3 0 0 0 0 -1.0032 -3.5880 2.6731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 53 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03854734 > 16_S_11_19_18_17 > -10.2214 > 0.000115485 > 1 > 16_S_11_19_18_17 > 16_S_11_19_18_17 > ZINC03854734-1903 $$$$ ZINC03854816 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.2865 0.2743 -0.5547 C 0 0 0 0 0 0 -0.6278 1.1977 0.4501 C 0 0 0 0 0 0 -0.9230 1.0738 1.8211 C 0 0 0 0 0 0 -0.3114 1.9304 2.7544 C 0 0 0 0 0 0 0.5959 2.9225 2.3279 C 0 0 0 0 0 0 0.8845 3.0620 0.9487 C 0 0 0 0 0 0 0.2833 2.1817 0.0183 C 0 0 0 0 0 0 1.8482 4.0262 0.5473 N 0 0 0 0 0 0 1.7853 4.9408 -0.4533 C 0 0 0 0 0 0 0.4962 5.2656 -1.4630 S 0 0 0 0 0 0 2.9524 5.6402 -0.4676 N 0 0 0 0 0 0 4.1561 5.0046 -1.0378 C 0 0 0 0 0 0 4.0085 4.7130 -2.5561 C 0 0 0 0 0 0 5.0200 3.5314 -4.4626 C 0 0 0 0 0 0 6.2337 5.3784 -3.4050 C 0 0 0 0 0 0 2.9583 7.1125 -0.3106 C 0 0 1 0 0 0 1.9283 7.4736 -0.2648 H 0 0 0 0 0 0 3.5800 7.4847 1.0474 C 0 0 0 0 0 0 3.5870 7.8461 -1.4947 C 0 0 0 0 0 0 2.8310 8.0794 -2.6574 C 0 0 0 0 0 0 3.4446 8.6934 -3.7622 C 0 0 0 0 0 0 4.7464 9.0361 -3.7723 N 0 0 0 0 0 0 5.4580 8.8768 -2.6429 C 0 0 0 0 0 0 4.9372 8.2557 -1.4946 C 0 0 0 0 0 0 1.2327 3.8355 3.3622 C 0 0 0 0 0 0 -0.6654 -0.6052 -0.7255 H 0 0 0 0 0 0 -2.2609 -0.0598 -0.1962 H 0 0 0 0 0 0 -1.4392 0.7809 -1.5082 H 0 0 0 0 0 0 -1.6200 0.3217 2.1643 H 0 0 0 0 0 0 -0.5497 1.8198 3.8028 H 0 0 0 0 0 0 0.5097 2.2565 -1.0347 H 0 0 0 0 0 0 2.6148 4.1444 1.1896 H 0 0 0 0 0 0 5.0140 5.6445 -0.8379 H 0 0 0 0 0 0 4.3568 4.0758 -0.5012 H 0 0 0 0 0 0 3.2560 3.9317 -2.6809 H 0 0 0 0 0 0 3.6230 5.5766 -3.0975 H 0 0 0 0 0 0 4.5279 4.1696 -5.1993 H 0 0 0 0 0 0 5.9527 3.1709 -4.8999 H 0 0 0 0 0 0 4.3844 2.6603 -4.2938 H 0 0 0 0 0 0 6.5075 5.8568 -2.4647 H 0 0 0 0 0 0 7.1575 5.0176 -3.8603 H 0 0 0 0 0 0 5.8170 6.1460 -4.0608 H 0 0 0 0 0 0 3.5665 8.5655 1.1960 H 0 0 0 0 0 0 3.0154 7.0419 1.8686 H 0 0 0 0 0 0 4.6114 7.1464 1.1425 H 0 0 0 0 0 0 1.7859 7.8049 -2.7109 H 0 0 0 0 0 0 2.8888 8.8752 -4.6704 H 0 0 0 0 0 0 6.4872 9.2031 -2.6718 H 0 0 0 0 0 0 5.5735 8.1352 -0.6310 H 0 0 0 0 0 0 2.3064 3.6587 3.4224 H 0 0 0 0 0 0 1.0604 4.8819 3.1077 H 0 0 0 0 0 0 0.8104 3.6651 4.3532 H 0 0 0 0 0 0 5.2717 4.2660 -3.1983 N 0 3 0 0 0 0 5.7084 3.6034 -2.5715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 53 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03854816 > 16_S_11_19_18_17 > 6.72554 > 0.000102223 > 1 > 16_S_11_19_18_17 > 16_S_11_19_18_17 > ZINC03854816-1904 $$$$ ZINC03854817 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 2.3574 6.5581 1.8534 C 0 0 0 0 0 0 1.6532 5.7705 0.7674 C 0 0 0 0 0 0 0.9724 6.4432 -0.2652 C 0 0 0 0 0 0 0.3218 5.7103 -1.2746 C 0 0 0 0 0 0 0.3365 4.3000 -1.2586 C 0 0 0 0 0 0 1.0007 3.6185 -0.2104 C 0 0 0 0 0 0 1.6720 4.3620 0.7883 C 0 0 0 0 0 0 1.0721 2.1982 -0.2189 N 0 0 0 0 0 0 0.6944 1.3270 0.7553 C 0 0 0 0 0 0 -0.1438 1.7566 2.1459 S 0 0 0 0 0 0 1.1925 0.0614 0.5268 N 0 0 0 0 0 0 1.3576 -0.9092 1.6287 C 0 0 0 0 0 0 0.0858 -1.7581 1.8741 C 0 0 0 0 0 0 -1.1727 -3.0397 3.5596 C 0 0 0 0 0 0 1.1683 -3.6306 3.0996 C 0 0 0 0 0 0 1.4572 -0.5297 -0.8094 C 0 0 2 0 0 0 1.3522 -1.6109 -0.7130 H 0 0 0 0 0 0 2.9301 -0.2899 -1.2014 C 0 0 0 0 0 0 0.4433 -0.1778 -1.9042 C 0 0 0 0 0 0 0.8370 0.1952 -3.2053 C 0 0 0 0 0 0 -0.1544 0.4671 -4.1657 C 0 0 0 0 0 0 -1.4697 0.4062 -3.8942 N 0 0 0 0 0 0 -1.8522 0.0480 -2.6573 C 0 0 0 0 0 0 -0.9373 -0.2558 -1.6328 C 0 0 0 0 0 0 -0.3747 3.5447 -2.3652 C 0 0 0 0 0 0 3.2582 6.0426 2.1876 H 0 0 0 0 0 0 2.6503 7.5453 1.4942 H 0 0 0 0 0 0 1.6971 6.6885 2.7112 H 0 0 0 0 0 0 0.9479 7.5237 -0.2907 H 0 0 0 0 0 0 -0.1904 6.2426 -2.0635 H 0 0 0 0 0 0 2.2026 3.8540 1.5802 H 0 0 0 0 0 0 1.3997 1.7930 -1.0820 H 0 0 0 0 0 0 2.2011 -1.5577 1.3895 H 0 0 0 0 0 0 1.6599 -0.3880 2.5389 H 0 0 0 0 0 0 -0.7871 -1.1065 1.9265 H 0 0 0 0 0 0 -0.0970 -2.4258 1.0300 H 0 0 0 0 0 0 -1.5882 -3.7376 2.8304 H 0 0 0 0 0 0 -1.1112 -3.5530 4.5208 H 0 0 0 0 0 0 -1.8793 -2.2162 3.6795 H 0 0 0 0 0 0 2.1717 -3.2432 2.9200 H 0 0 0 0 0 0 1.1997 -4.1621 4.0524 H 0 0 0 0 0 0 0.9408 -4.3581 2.3184 H 0 0 0 0 0 0 3.2104 -0.8887 -2.0690 H 0 0 0 0 0 0 3.1295 0.7551 -1.4412 H 0 0 0 0 0 0 3.6085 -0.5724 -0.3961 H 0 0 0 0 0 0 1.8712 0.2672 -3.5074 H 0 0 0 0 0 0 0.1176 0.7511 -5.1716 H 0 0 0 0 0 0 -2.9160 0.0032 -2.4758 H 0 0 0 0 0 0 -1.3143 -0.5371 -0.6624 H 0 0 0 0 0 0 -1.0234 2.7736 -1.9509 H 0 0 0 0 0 0 -0.9977 4.2092 -2.9645 H 0 0 0 0 0 0 0.3518 3.0784 -3.0291 H 0 0 0 0 0 0 0.1589 -2.5430 3.1341 N 0 3 0 0 0 0 0.4467 -1.8907 3.8537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 53 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03854817 > 16_R_11_19_18_17 > -2.481 > 9.36538e-05 > 1 > 16_R_11_19_18_17 > 16_R_11_19_18_17 > ZINC03854817-1905 $$$$ ZINC03854818 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -2.1824 -0.5118 -1.1665 C 0 0 0 0 0 0 -1.1570 0.5938 -0.8942 C 0 0 0 0 0 0 -1.4091 1.2893 0.4299 C 0 0 0 0 0 0 -2.2518 2.4171 0.4885 C 0 0 0 0 0 0 -2.4839 3.0651 1.7166 C 0 0 0 0 0 0 -1.8644 2.6007 2.8958 C 0 0 0 0 0 0 -1.0399 1.4525 2.8387 C 0 0 0 0 0 0 -0.8080 0.8065 1.6095 C 0 0 0 0 0 0 -2.1768 3.2609 4.1146 N 0 0 0 0 0 0 -1.3558 3.6362 5.1291 C 0 0 0 0 0 0 0.3103 3.5471 5.1798 S 0 0 0 0 0 0 -2.1152 4.1931 6.1123 N 0 0 0 0 0 0 -2.9266 3.3086 6.9715 C 0 0 0 0 0 0 -2.0523 2.3490 7.8243 C 0 0 0 0 0 0 -2.1142 0.3667 9.2808 C 0 0 0 0 0 0 -3.2121 2.4332 10.0069 C 0 0 0 0 0 0 -1.8479 5.5664 6.5989 C 0 0 1 0 0 0 -0.9628 5.9619 6.0956 H 0 0 0 0 0 0 -3.0008 6.4966 6.1806 C 0 0 0 0 0 0 -1.5213 5.6284 8.0908 C 0 0 0 0 0 0 -0.2220 5.3292 8.5382 C 0 0 0 0 0 0 0.0437 5.3239 9.9180 C 0 0 0 0 0 0 -0.9077 5.5561 10.8416 N 0 0 0 0 0 0 -2.1350 5.9077 10.4205 C 0 0 0 0 0 0 -2.5004 5.9221 9.0633 C 0 0 0 0 0 0 -1.9846 -0.9987 -2.1218 H 0 0 0 0 0 0 -2.1524 -1.2772 -0.3907 H 0 0 0 0 0 0 -3.1953 -0.1098 -1.2021 H 0 0 0 0 0 0 -0.1494 0.1755 -0.8968 H 0 0 0 0 0 0 -1.1812 1.3297 -1.6993 H 0 0 0 0 0 0 -2.7223 2.7885 -0.4111 H 0 0 0 0 0 0 -3.1329 3.9286 1.7351 H 0 0 0 0 0 0 -0.5726 1.0552 3.7271 H 0 0 0 0 0 0 -0.1664 -0.0624 1.5736 H 0 0 0 0 0 0 -3.1172 3.6179 4.1726 H 0 0 0 0 0 0 -3.5658 3.9266 7.5999 H 0 0 0 0 0 0 -3.6086 2.7298 6.3465 H 0 0 0 0 0 0 -1.5714 1.6372 7.1503 H 0 0 0 0 0 0 -1.2371 2.8772 8.3183 H 0 0 0 0 0 0 -1.1621 0.6097 9.7570 H 0 0 0 0 0 0 -2.7123 -0.2005 9.9961 H 0 0 0 0 0 0 -1.9093 -0.2931 8.4360 H 0 0 0 0 0 0 -3.8268 3.2817 9.7067 H 0 0 0 0 0 0 -3.7935 1.8576 10.7291 H 0 0 0 0 0 0 -2.3329 2.8244 10.5233 H 0 0 0 0 0 0 -2.8087 7.5207 6.5042 H 0 0 0 0 0 0 -3.1087 6.5194 5.0957 H 0 0 0 0 0 0 -3.9598 6.1884 6.5959 H 0 0 0 0 0 0 0.5761 5.1151 7.8399 H 0 0 0 0 0 0 1.0307 5.0881 10.2880 H 0 0 0 0 0 0 -2.8621 6.1306 11.1874 H 0 0 0 0 0 0 -3.5123 6.1877 8.7971 H 0 0 0 0 0 0 -2.8252 1.5938 8.8444 N 0 3 0 0 0 0 -3.6791 1.2805 8.4025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03854818 > 17_S_12_20_19_18 > 7.94837 > 0.00011316 > 1 > 17_S_12_20_19_18 > 17_S_12_20_19_18 > ZINC03854818-1906 $$$$ ZINC03854819 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 1.2416 -3.0459 0.4450 C 0 0 0 0 0 0 1.7978 -2.1564 1.5618 C 0 0 0 0 0 0 1.6222 -0.6819 1.2534 C 0 0 0 0 0 0 0.4524 -0.0078 1.6596 C 0 0 0 0 0 0 0.2871 1.3603 1.3709 C 0 0 0 0 0 0 1.3008 2.0667 0.6858 C 0 0 0 0 0 0 2.4595 1.3858 0.2589 C 0 0 0 0 0 0 2.6227 0.0180 0.5486 C 0 0 0 0 0 0 1.1483 3.4300 0.3280 N 0 0 0 0 0 0 1.0283 4.5143 1.1401 C 0 0 0 0 0 0 0.8663 4.4438 2.8101 S 0 0 0 0 0 0 0.9397 5.6839 0.4121 N 0 0 0 0 0 0 0.3610 6.9106 0.9989 C 0 0 0 0 0 0 1.4078 7.7648 1.7563 C 0 0 0 0 0 0 1.7236 9.4010 3.5705 C 0 0 0 0 0 0 0.1472 9.9077 1.7540 C 0 0 0 0 0 0 1.5523 5.9154 -0.9236 C 0 0 2 0 0 0 1.8316 6.9682 -0.9782 H 0 0 0 0 0 0 0.4898 5.7032 -2.0216 C 0 0 0 0 0 0 2.8735 5.1808 -1.1804 C 0 0 0 0 0 0 3.0595 4.3182 -2.2801 C 0 0 0 0 0 0 4.2941 3.6600 -2.4264 C 0 0 0 0 0 0 5.3029 3.7986 -1.5487 N 0 0 0 0 0 0 5.1323 4.6214 -0.5002 C 0 0 0 0 0 0 3.9404 5.3337 -0.2743 C 0 0 0 0 0 0 1.3765 -4.1011 0.6838 H 0 0 0 0 0 0 0.1755 -2.8718 0.2968 H 0 0 0 0 0 0 1.7469 -2.8518 -0.5015 H 0 0 0 0 0 0 2.8567 -2.3698 1.7146 H 0 0 0 0 0 0 1.3019 -2.3899 2.5050 H 0 0 0 0 0 0 -0.3240 -0.5400 2.1904 H 0 0 0 0 0 0 -0.6195 1.8589 1.6815 H 0 0 0 0 0 0 3.2377 1.9044 -0.2827 H 0 0 0 0 0 0 3.5180 -0.4939 0.2253 H 0 0 0 0 0 0 1.3512 3.6336 -0.6391 H 0 0 0 0 0 0 -0.0877 7.4970 0.1966 H 0 0 0 0 0 0 -0.4748 6.6494 1.6507 H 0 0 0 0 0 0 1.9922 7.1287 2.4219 H 0 0 0 0 0 0 2.1272 8.1956 1.0574 H 0 0 0 0 0 0 2.5759 9.8850 3.0900 H 0 0 0 0 0 0 1.2287 10.1398 4.2032 H 0 0 0 0 0 0 2.1065 8.6188 4.2288 H 0 0 0 0 0 0 -0.6405 9.5091 1.1138 H 0 0 0 0 0 0 -0.3154 10.6614 2.3936 H 0 0 0 0 0 0 0.8780 10.4114 1.1187 H 0 0 0 0 0 0 -0.4072 6.2929 -1.8324 H 0 0 0 0 0 0 0.8671 6.0101 -2.9983 H 0 0 0 0 0 0 0.1791 4.6606 -2.0968 H 0 0 0 0 0 0 2.2989 4.1444 -3.0269 H 0 0 0 0 0 0 4.4679 2.9954 -3.2599 H 0 0 0 0 0 0 5.9647 4.7115 0.1821 H 0 0 0 0 0 0 3.8648 5.9705 0.5928 H 0 0 0 0 0 0 0.7837 8.8422 2.5679 N 0 3 0 0 0 0 0.0490 8.3973 3.1050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03854819 > 17_R_12_20_19_18 > -1.58265 > 4.98755e-05 > 1 > 17_R_12_20_19_18 > 17_R_12_20_19_18 > ZINC03854819-1907 $$$$ ZINC03854820 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -4.0572 -5.3871 -0.6338 C 0 0 0 0 0 0 -4.8991 -4.5496 0.3346 C 0 0 0 0 0 0 -4.0373 -3.7645 1.3047 C 0 0 0 0 0 0 -3.7001 -4.3176 2.5563 C 0 0 0 0 0 0 -2.8980 -3.5903 3.4552 C 0 0 0 0 0 0 -2.4349 -2.3067 3.1094 C 0 0 0 0 0 0 -2.7820 -1.7357 1.8670 C 0 0 0 0 0 0 -3.5682 -2.4813 0.9568 C 0 0 0 0 0 0 -2.2417 -0.4606 1.5488 N 0 0 0 0 0 0 -2.8393 0.6128 0.9700 C 0 0 0 0 0 0 -4.4529 0.7962 0.5826 S 0 0 0 0 0 0 -1.9065 1.5930 0.8179 N 0 0 0 0 0 0 -0.8866 1.4467 -0.2392 C 0 0 0 0 0 0 -1.5083 1.4477 -1.6625 C 0 0 0 0 0 0 -1.0386 1.0130 -4.0385 C 0 0 0 0 0 0 0.0981 2.8619 -2.9017 C 0 0 0 0 0 0 -2.1168 2.9456 1.3844 C 0 0 1 0 0 0 -3.1059 2.9953 1.8451 H 0 0 0 0 0 0 -1.1229 3.1842 2.5353 C 0 0 0 0 0 0 -2.1104 4.0520 0.3298 C 0 0 0 0 0 0 -3.2652 4.3018 -0.4331 C 0 0 0 0 0 0 -3.2210 5.2754 -1.4452 C 0 0 0 0 0 0 -2.1012 5.9588 -1.7470 N 0 0 0 0 0 0 -1.0131 5.7735 -0.9796 C 0 0 0 0 0 0 -0.9555 4.8098 0.0419 C 0 0 0 0 0 0 -3.3966 -4.7579 -1.2301 H 0 0 0 0 0 0 -3.4395 -6.1063 -0.0949 H 0 0 0 0 0 0 -4.6948 -5.9461 -1.3192 H 0 0 0 0 0 0 -5.5746 -5.1980 0.8949 H 0 0 0 0 0 0 -5.5355 -3.8603 -0.2223 H 0 0 0 0 0 0 -4.0539 -5.3018 2.8308 H 0 0 0 0 0 0 -2.6406 -4.0194 4.4131 H 0 0 0 0 0 0 -1.8219 -1.7659 3.8159 H 0 0 0 0 0 0 -3.8241 -2.0793 -0.0120 H 0 0 0 0 0 0 -1.3239 -0.2853 1.9258 H 0 0 0 0 0 0 -0.3332 0.5201 -0.0782 H 0 0 0 0 0 0 -0.1531 2.2433 -0.1265 H 0 0 0 0 0 0 -2.0937 0.5333 -1.7789 H 0 0 0 0 0 0 -2.2174 2.2649 -1.7926 H 0 0 0 0 0 0 -1.8726 1.6292 -4.3806 H 0 0 0 0 0 0 -0.2729 1.0225 -4.8162 H 0 0 0 0 0 0 -1.3945 -0.0148 -3.9480 H 0 0 0 0 0 0 0.5931 3.1914 -1.9883 H 0 0 0 0 0 0 0.8492 2.8723 -3.6932 H 0 0 0 0 0 0 -0.6627 3.6035 -3.1549 H 0 0 0 0 0 0 -0.0843 3.1286 2.2108 H 0 0 0 0 0 0 -1.2813 4.1649 2.9864 H 0 0 0 0 0 0 -1.2567 2.4441 3.3249 H 0 0 0 0 0 0 -4.1870 3.7671 -0.2463 H 0 0 0 0 0 0 -4.0913 5.4797 -2.0513 H 0 0 0 0 0 0 -0.1458 6.3703 -1.2211 H 0 0 0 0 0 0 -0.0395 4.6951 0.6015 H 0 0 0 0 0 0 -0.4969 1.5097 -2.7495 N 0 3 0 0 0 0 0.2522 0.8784 -2.4986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03854820 > 17_S_12_20_19_18 > 9.07239 > 0.000122187 > 1 > 17_S_12_20_19_18 > 17_S_12_20_19_18 > ZINC03854820-1908 $$$$ ZINC03854821 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.3710 3.8521 -5.2885 C 0 0 0 0 0 0 -0.4648 3.8754 -4.0531 C 0 0 0 0 0 0 -0.4703 2.5462 -3.3233 C 0 0 0 0 0 0 0.5406 1.5955 -3.5732 C 0 0 0 0 0 0 0.5328 0.3616 -2.8953 C 0 0 0 0 0 0 -0.4892 0.0690 -1.9727 C 0 0 0 0 0 0 -1.5176 1.0046 -1.7371 C 0 0 0 0 0 0 -1.4938 2.2527 -2.3991 C 0 0 0 0 0 0 -2.5039 0.6942 -0.7672 N 0 0 0 0 0 0 -3.8486 0.5712 -0.9307 C 0 0 0 0 0 0 -4.6771 0.9365 -2.3454 S 0 0 0 0 0 0 -4.4709 0.2157 0.2492 N 0 0 0 0 0 0 -5.9146 0.4537 0.4571 C 0 0 0 0 0 0 -6.7946 -0.7123 -0.0580 C 0 0 0 0 0 0 -9.0195 -1.3081 -0.9312 C 0 0 0 0 0 0 -8.8438 -0.1782 1.2445 C 0 0 0 0 0 0 -3.8542 -0.5839 1.3416 C 0 0 2 0 0 0 -4.6464 -1.1745 1.8031 H 0 0 0 0 0 0 -3.3367 0.3627 2.4441 C 0 0 0 0 0 0 -2.8361 -1.6394 0.8936 C 0 0 0 0 0 0 -1.5171 -1.6787 1.3904 C 0 0 0 0 0 0 -0.6371 -2.6631 0.9052 C 0 0 0 0 0 0 -0.9908 -3.5592 -0.0325 N 0 0 0 0 0 0 -2.2473 -3.5283 -0.5077 C 0 0 0 0 0 0 -3.2042 -2.5917 -0.0761 C 0 0 0 0 0 0 -2.4043 3.6353 -5.0163 H 0 0 0 0 0 0 -1.3556 4.8137 -5.8020 H 0 0 0 0 0 0 -1.0464 3.0906 -5.9984 H 0 0 0 0 0 0 -0.7868 4.6620 -3.3695 H 0 0 0 0 0 0 0.5557 4.1261 -4.3463 H 0 0 0 0 0 0 1.3262 1.8094 -4.2845 H 0 0 0 0 0 0 1.3122 -0.3624 -3.0857 H 0 0 0 0 0 0 -0.4808 -0.8840 -1.4631 H 0 0 0 0 0 0 -2.2636 2.9867 -2.2094 H 0 0 0 0 0 0 -2.1380 0.3300 0.0996 H 0 0 0 0 0 0 -6.0877 0.6081 1.5225 H 0 0 0 0 0 0 -6.2046 1.3971 -0.0093 H 0 0 0 0 0 0 -6.4821 -0.9946 -1.0639 H 0 0 0 0 0 0 -6.6458 -1.6030 0.5552 H 0 0 0 0 0 0 -8.9988 -2.3161 -0.5130 H 0 0 0 0 0 0 -10.0625 -0.9957 -1.0069 H 0 0 0 0 0 0 -8.6237 -1.3560 -1.9476 H 0 0 0 0 0 0 -8.3494 0.6164 1.8042 H 0 0 0 0 0 0 -9.8960 0.1000 1.1617 H 0 0 0 0 0 0 -8.7859 -1.0949 1.8341 H 0 0 0 0 0 0 -3.0161 -0.1968 3.3241 H 0 0 0 0 0 0 -2.4925 0.9647 2.1060 H 0 0 0 0 0 0 -4.1112 1.0538 2.7766 H 0 0 0 0 0 0 -1.1492 -0.9917 2.1382 H 0 0 0 0 0 0 0.3784 -2.7207 1.2686 H 0 0 0 0 0 0 -2.4975 -4.2651 -1.2567 H 0 0 0 0 0 0 -4.1932 -2.6148 -0.5055 H 0 0 0 0 0 0 -8.2383 -0.3613 -0.0981 N 0 3 0 0 0 0 -8.2958 0.5300 -0.5761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03854821 > 17_R_12_20_19_18 > -0.502855 > 0.000103592 > 1 > 17_R_12_20_19_18 > 17_R_12_20_19_18 > ZINC03854821-1909 $$$$ ZINC03854822 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 6.3893 1.8362 1.2088 C 0 0 0 0 0 0 6.3474 0.6480 0.2633 C 0 0 0 0 0 0 7.4606 -0.2147 0.1974 C 0 0 0 0 0 0 7.4551 -1.3155 -0.6776 C 0 0 0 0 0 0 6.3389 -1.5574 -1.4979 C 0 0 0 0 0 0 5.2162 -0.7062 -1.4434 C 0 0 0 0 0 0 5.2122 0.3906 -0.5458 C 0 0 0 0 0 0 4.1069 1.2795 -0.5063 N 0 0 0 0 0 0 3.0234 1.2126 0.3113 C 0 0 0 0 0 0 2.7411 -0.0337 1.4013 S 0 0 0 0 0 0 2.2709 2.3667 0.2518 N 0 0 0 0 0 0 1.3751 2.7532 1.3607 C 0 0 0 0 0 0 -0.0322 2.1173 1.2390 C 0 0 0 0 0 0 -2.3025 2.1912 2.1965 C 0 0 0 0 0 0 -0.4324 1.3945 3.5697 C 0 0 0 0 0 0 2.1290 3.2347 -0.9443 C 0 0 1 0 0 0 1.1428 3.6978 -0.8972 H 0 0 0 0 0 0 3.1393 4.3980 -0.8685 C 0 0 0 0 0 0 2.1112 2.4998 -2.2881 C 0 0 0 0 0 0 3.0060 2.8065 -3.3333 C 0 0 0 0 0 0 2.9104 2.0904 -4.5405 C 0 0 0 0 0 0 2.0098 1.1114 -4.7396 N 0 0 0 0 0 0 1.1564 0.8143 -3.7455 C 0 0 0 0 0 0 1.1687 1.4761 -2.5042 C 0 0 0 0 0 0 4.0368 -0.9855 -2.3573 C 0 0 0 0 0 0 5.6556 1.7106 2.0051 H 0 0 0 0 0 0 7.3711 1.9405 1.6716 H 0 0 0 0 0 0 6.1732 2.7615 0.6750 H 0 0 0 0 0 0 8.3292 -0.0381 0.8155 H 0 0 0 0 0 0 8.3119 -1.9728 -0.7246 H 0 0 0 0 0 0 6.3538 -2.4013 -2.1728 H 0 0 0 0 0 0 4.1556 2.0587 -1.1437 H 0 0 0 0 0 0 1.8540 2.5034 2.3080 H 0 0 0 0 0 0 1.2845 3.8402 1.3807 H 0 0 0 0 0 0 -0.5389 2.5832 0.3918 H 0 0 0 0 0 0 0.0160 1.0541 0.9987 H 0 0 0 0 0 0 -2.5622 1.1970 1.8273 H 0 0 0 0 0 0 -2.8848 2.3764 3.1008 H 0 0 0 0 0 0 -2.6213 2.9220 1.4513 H 0 0 0 0 0 0 0.6134 1.5373 3.8432 H 0 0 0 0 0 0 -1.0244 1.5742 4.4686 H 0 0 0 0 0 0 -0.5592 0.3466 3.2904 H 0 0 0 0 0 0 4.1705 4.0592 -0.9717 H 0 0 0 0 0 0 2.9511 5.1320 -1.6535 H 0 0 0 0 0 0 3.0674 4.9276 0.0816 H 0 0 0 0 0 0 3.7560 3.5797 -3.2573 H 0 0 0 0 0 0 3.5781 2.3054 -5.3619 H 0 0 0 0 0 0 0.4466 0.0240 -3.9402 H 0 0 0 0 0 0 0.4582 1.1869 -1.7466 H 0 0 0 0 0 0 3.9498 -0.1985 -3.1045 H 0 0 0 0 0 0 4.1559 -1.9328 -2.8838 H 0 0 0 0 0 0 3.1074 -1.0367 -1.7912 H 0 0 0 0 0 0 -0.8483 2.3010 2.4678 N 0 3 0 0 0 0 -0.6921 3.2471 2.7896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 53 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03854822 > 16_S_11_19_18_17 > -5.80982 > 6.28584e-05 > 1 > 16_S_11_19_18_17 > 16_S_11_19_18_17 > ZINC03854822-1910 $$$$ ZINC03854823 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.0955 4.2285 1.0233 C 0 0 0 0 0 0 0.6813 3.6648 -0.1527 C 0 0 0 0 0 0 1.7266 4.4293 -0.7101 C 0 0 0 0 0 0 2.4535 3.9437 -1.8115 C 0 0 0 0 0 0 2.1343 2.6933 -2.3698 C 0 0 0 0 0 0 1.0907 1.9164 -1.8265 C 0 0 0 0 0 0 0.3736 2.3947 -0.7011 C 0 0 0 0 0 0 -0.7006 1.6296 -0.1773 N 0 0 0 0 0 0 -0.6395 0.6748 0.7878 C 0 0 0 0 0 0 0.7566 0.2770 1.6326 S 0 0 0 0 0 0 -1.8191 -0.0342 0.8753 N 0 0 0 0 0 0 -1.8526 -1.3944 1.4500 C 0 0 0 0 0 0 -2.0248 -1.3867 2.9895 C 0 0 0 0 0 0 -0.3748 -3.1012 3.6627 C 0 0 0 0 0 0 -2.4694 -2.8584 4.9163 C 0 0 0 0 0 0 -3.1691 0.5124 0.5874 C 0 0 2 0 0 0 -3.8801 -0.0236 1.2171 H 0 0 0 0 0 0 -3.5679 0.1813 -0.8656 C 0 0 0 0 0 0 -3.3803 1.9772 0.9825 C 0 0 0 0 0 0 -3.8182 2.9552 0.0666 C 0 0 0 0 0 0 -3.9992 4.2752 0.5183 C 0 0 0 0 0 0 -3.7587 4.6525 1.7868 N 0 0 0 0 0 0 -3.3392 3.7241 2.6625 C 0 0 0 0 0 0 -3.1334 2.3781 2.3096 C 0 0 0 0 0 0 0.7613 0.5758 -2.4605 C 0 0 0 0 0 0 -0.1223 3.5193 1.8499 H 0 0 0 0 0 0 0.3540 5.1504 1.3930 H 0 0 0 0 0 0 -1.1168 4.4544 0.7215 H 0 0 0 0 0 0 1.9767 5.3968 -0.2986 H 0 0 0 0 0 0 3.2539 4.5353 -2.2330 H 0 0 0 0 0 0 2.6973 2.3378 -3.2209 H 0 0 0 0 0 0 -1.6009 1.8058 -0.5948 H 0 0 0 0 0 0 -2.6717 -1.9519 0.9934 H 0 0 0 0 0 0 -0.9546 -1.9318 1.1436 H 0 0 0 0 0 0 -1.3616 -0.6685 3.4741 H 0 0 0 0 0 0 -3.0365 -1.0431 3.2123 H 0 0 0 0 0 0 0.1849 -2.4069 4.2926 H 0 0 0 0 0 0 -0.2501 -4.1027 4.0776 H 0 0 0 0 0 0 0.0947 -3.1033 2.6785 H 0 0 0 0 0 0 -3.5423 -2.6728 4.8438 H 0 0 0 0 0 0 -2.3419 -3.8644 5.3199 H 0 0 0 0 0 0 -2.0522 -2.1520 5.6366 H 0 0 0 0 0 0 -2.9603 0.7178 -1.5950 H 0 0 0 0 0 0 -3.4600 -0.8828 -1.0763 H 0 0 0 0 0 0 -4.6123 0.4354 -1.0528 H 0 0 0 0 0 0 -4.0373 2.7359 -0.9678 H 0 0 0 0 0 0 -4.3386 5.0462 -0.1577 H 0 0 0 0 0 0 -3.1567 4.0620 3.6720 H 0 0 0 0 0 0 -2.7923 1.6835 3.0603 H 0 0 0 0 0 0 -0.2956 0.5218 -2.7210 H 0 0 0 0 0 0 1.3373 0.4160 -3.3725 H 0 0 0 0 0 0 0.9949 -0.2352 -1.7707 H 0 0 0 0 0 0 -1.8119 -2.7284 3.5930 N 0 3 0 0 0 0 -2.2620 -3.4017 2.9870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 53 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03854823 > 16_R_11_19_18_17 > -5.80983 > 6.40366e-05 > 1 > 16_R_11_19_18_17 > 16_R_11_19_18_17 > ZINC03854823-1911 $$$$ ZINC03854824 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -2.2410 3.4282 -0.5533 C 0 0 0 0 0 0 -1.3804 3.0140 0.6569 C 0 0 1 0 0 0 -0.5102 3.6726 0.6600 H 0 0 0 0 0 0 -2.0403 3.3044 2.0100 C 0 0 0 0 0 0 -3.4149 3.5953 2.1368 C 0 0 0 0 0 0 -3.9473 3.7969 3.4234 C 0 0 0 0 0 0 -3.2099 3.7028 4.5435 N 0 0 0 0 0 0 -1.8974 3.4344 4.4260 C 0 0 0 0 0 0 -1.2706 3.2252 3.1849 C 0 0 0 0 0 0 -0.8827 1.6250 0.4623 N 0 0 0 0 0 0 0.3265 1.5451 -0.3835 C 0 0 0 0 0 0 0.1291 0.6019 -1.5961 C 0 0 0 0 0 0 2.2862 -0.6054 -1.6055 C 0 0 0 0 0 0 1.1599 -0.0911 -3.7238 C 0 0 0 0 0 0 -1.2830 0.5454 1.2168 C 0 0 0 0 0 0 -0.2720 -0.7157 1.6738 S 0 0 0 0 0 0 -2.6309 0.5483 1.3747 N 0 0 0 0 0 0 -3.4251 -0.4526 1.9780 C 0 0 0 0 0 0 -3.9175 -0.2367 3.2811 C 0 0 0 0 0 0 -4.7380 -1.2032 3.8891 C 0 0 0 0 0 0 -5.0762 -2.3753 3.1882 C 0 0 0 0 0 0 -4.6029 -2.5802 1.8772 C 0 0 0 0 0 0 -3.7755 -1.6143 1.2501 C 0 0 0 0 0 0 -3.2951 -1.7300 -0.0405 O 0 0 0 0 0 0 -3.5921 -2.9220 -0.7539 C 0 0 0 0 0 0 -1.6930 3.3282 -1.4895 H 0 0 0 0 0 0 -3.1444 2.8234 -0.6378 H 0 0 0 0 0 0 -2.5442 4.4735 -0.4748 H 0 0 0 0 0 0 -4.0781 3.6807 1.2894 H 0 0 0 0 0 0 -4.9953 4.0228 3.5548 H 0 0 0 0 0 0 -1.3333 3.3721 5.3450 H 0 0 0 0 0 0 -0.2149 2.9976 3.1554 H 0 0 0 0 0 0 1.1720 1.2465 0.2364 H 0 0 0 0 0 0 0.5912 2.5359 -0.7550 H 0 0 0 0 0 0 -0.3153 -0.3538 -1.3122 H 0 0 0 0 0 0 -0.5935 1.0709 -2.2667 H 0 0 0 0 0 0 1.8119 -1.5819 -1.4884 H 0 0 0 0 0 0 3.2226 -0.7517 -2.1463 H 0 0 0 0 0 0 2.5464 -0.2449 -0.6098 H 0 0 0 0 0 0 0.5822 0.6528 -4.2749 H 0 0 0 0 0 0 2.1023 -0.2290 -4.2567 H 0 0 0 0 0 0 0.6133 -1.0356 -3.7569 H 0 0 0 0 0 0 -3.1116 1.4041 1.1460 H 0 0 0 0 0 0 -3.6609 0.6619 3.8253 H 0 0 0 0 0 0 -5.1072 -1.0458 4.8929 H 0 0 0 0 0 0 -5.7063 -3.1185 3.6565 H 0 0 0 0 0 0 -4.8973 -3.4886 1.3747 H 0 0 0 0 0 0 -3.1247 -2.8802 -1.7374 H 0 0 0 0 0 0 -3.2008 -3.8018 -0.2409 H 0 0 0 0 0 0 -4.6661 -3.0394 -0.9055 H 0 0 0 0 0 0 1.3975 0.3433 -2.3257 N 0 3 0 0 0 0 1.8909 1.2243 -2.3830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 51 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03854824 > 2_S_10_4_1_3 > -3.81006 > 0.000115479 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC03854824-1912 $$$$ ZINC03854825 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -3.9928 -0.9621 1.9872 C 0 0 0 0 0 0 -3.4463 -2.0202 1.0060 C 0 0 2 0 0 0 -4.2133 -2.7935 0.9528 H 0 0 0 0 0 0 -2.2202 -2.7863 1.5155 C 0 0 0 0 0 0 -1.7556 -2.6650 2.8402 C 0 0 0 0 0 0 -0.6498 -3.4330 3.2466 C 0 0 0 0 0 0 -0.0049 -4.2809 2.4257 N 0 0 0 0 0 0 -0.4352 -4.3892 1.1577 C 0 0 0 0 0 0 -1.5406 -3.6758 0.6595 C 0 0 0 0 0 0 -3.3208 -1.4264 -0.3495 N 0 0 0 0 0 0 -4.5070 -1.6780 -1.1939 C 0 0 0 0 0 0 -4.4350 -3.0398 -1.9268 C 0 0 0 0 0 0 -5.1995 -4.2934 -3.9041 C 0 0 0 0 0 0 -6.8627 -3.2972 -2.3936 C 0 0 0 0 0 0 -2.1914 -0.8182 -0.8583 C 0 0 0 0 0 0 -1.8958 -0.6432 -2.5031 S 0 0 0 0 0 0 -1.4140 -0.2943 0.1265 N 0 0 0 0 0 0 -0.2985 0.5794 0.0215 C 0 0 0 0 0 0 -0.3776 1.8052 -0.6797 C 0 0 0 0 0 0 0.7301 2.6704 -0.7222 C 0 0 0 0 0 0 1.9140 2.3243 -0.0477 C 0 0 0 0 0 0 1.9881 1.1188 0.6756 C 0 0 0 0 0 0 0.8785 0.2372 0.7246 C 0 0 0 0 0 0 0.8733 -0.9506 1.4265 O 0 0 0 0 0 0 2.0925 -1.3731 2.0247 C 0 0 0 0 0 0 -4.3068 -1.4184 2.9268 H 0 0 0 0 0 0 -3.2525 -0.1962 2.2211 H 0 0 0 0 0 0 -4.8677 -0.4547 1.5801 H 0 0 0 0 0 0 -2.2168 -2.0136 3.5669 H 0 0 0 0 0 0 -0.2752 -3.3639 4.2572 H 0 0 0 0 0 0 0.1078 -5.0736 0.5227 H 0 0 0 0 0 0 -1.8355 -3.8208 -0.3673 H 0 0 0 0 0 0 -5.3936 -1.6386 -0.5601 H 0 0 0 0 0 0 -4.6407 -0.8591 -1.9030 H 0 0 0 0 0 0 -3.4648 -3.1430 -2.4141 H 0 0 0 0 0 0 -4.4932 -3.8623 -1.2113 H 0 0 0 0 0 0 -5.1800 -5.2585 -3.3944 H 0 0 0 0 0 0 -5.9505 -4.3443 -4.6943 H 0 0 0 0 0 0 -4.2321 -4.1480 -4.3886 H 0 0 0 0 0 0 -7.1272 -2.4166 -1.8073 H 0 0 0 0 0 0 -7.6057 -3.3834 -3.1885 H 0 0 0 0 0 0 -6.9582 -4.1739 -1.7505 H 0 0 0 0 0 0 -1.5337 -0.6928 1.0463 H 0 0 0 0 0 0 -1.2844 2.0909 -1.1921 H 0 0 0 0 0 0 0.6710 3.6009 -1.2688 H 0 0 0 0 0 0 2.7662 2.9887 -0.0778 H 0 0 0 0 0 0 2.9109 0.8988 1.1900 H 0 0 0 0 0 0 2.8884 -1.4687 1.2848 H 0 0 0 0 0 0 2.4094 -0.6855 2.8098 H 0 0 0 0 0 0 1.9604 -2.3512 2.4845 H 0 0 0 0 0 0 -5.4944 -3.1891 -2.9583 N 0 3 0 0 0 0 -5.4658 -2.3422 -3.5132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 51 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03854825 > 2_R_10_4_1_3 > -4.36467 > 0.00010294 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC03854825-1913 $$$$ ZINC03854826 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -8.1441 0.1738 5.7456 C 0 0 0 0 0 0 -8.1533 1.1165 4.5288 C 0 0 1 0 0 0 -8.4846 0.4995 3.6906 H 0 0 0 0 0 0 -9.1854 2.2396 4.6317 C 0 0 0 0 0 0 -9.7208 2.8109 3.4634 C 0 0 0 0 0 0 -10.6157 3.8884 3.5750 C 0 0 0 0 0 0 -10.9569 4.4293 4.7596 N 0 0 0 0 0 0 -10.5019 3.8473 5.8826 C 0 0 0 0 0 0 -9.5890 2.7785 5.8716 C 0 0 0 0 0 0 -6.7790 1.6034 4.2667 N 0 0 0 0 0 0 -6.3317 2.8075 4.9950 C 0 0 0 0 0 0 -6.4593 4.0971 4.1377 C 0 0 0 0 0 0 -5.8432 6.4760 4.0165 C 0 0 0 0 0 0 -7.3444 5.7063 5.7936 C 0 0 0 0 0 0 -6.1000 1.2284 3.1477 C 0 0 0 0 0 0 -6.7084 1.3489 1.5982 S 0 0 0 0 0 0 -4.9108 0.6910 3.5227 N 0 0 0 0 0 0 -3.8266 0.2699 2.7069 C 0 0 0 0 0 0 -3.2278 -0.9766 2.9786 C 0 0 0 0 0 0 -2.1175 -1.4032 2.2266 C 0 0 0 0 0 0 -1.5865 -0.5814 1.2138 C 0 0 0 0 0 0 -2.1622 0.6848 0.9461 C 0 0 0 0 0 0 -3.2753 1.0999 1.7033 C 0 0 0 0 0 0 -1.7006 1.5620 -0.0102 O 0 0 0 0 0 0 -0.6473 1.1308 -0.8611 C 0 0 0 0 0 0 -9.1434 -0.2197 5.9378 H 0 0 0 0 0 0 -7.4919 -0.6822 5.5700 H 0 0 0 0 0 0 -7.7973 0.6654 6.6540 H 0 0 0 0 0 0 -9.4652 2.4287 2.4842 H 0 0 0 0 0 0 -11.0336 4.3510 2.6930 H 0 0 0 0 0 0 -10.8306 4.2791 6.8164 H 0 0 0 0 0 0 -9.2432 2.3768 6.8120 H 0 0 0 0 0 0 -6.9024 2.8874 5.9187 H 0 0 0 0 0 0 -5.2950 2.6727 5.3075 H 0 0 0 0 0 0 -5.7356 4.0373 3.3222 H 0 0 0 0 0 0 -7.4344 4.1663 3.6561 H 0 0 0 0 0 0 -6.6532 6.7146 3.3241 H 0 0 0 0 0 0 -5.6207 7.3741 4.5954 H 0 0 0 0 0 0 -4.9546 6.2431 3.4271 H 0 0 0 0 0 0 -7.5527 4.9226 6.5218 H 0 0 0 0 0 0 -7.1262 6.6154 6.3565 H 0 0 0 0 0 0 -8.2577 5.8806 5.2206 H 0 0 0 0 0 0 -4.8298 0.4586 4.5001 H 0 0 0 0 0 0 -3.6183 -1.6231 3.7516 H 0 0 0 0 0 0 -1.6682 -2.3658 2.4258 H 0 0 0 0 0 0 -0.7331 -0.9435 0.6601 H 0 0 0 0 0 0 -3.7016 2.0691 1.4932 H 0 0 0 0 0 0 0.2684 0.9439 -0.2987 H 0 0 0 0 0 0 -0.4313 1.9110 -1.5909 H 0 0 0 0 0 0 -0.9225 0.2311 -1.4134 H 0 0 0 0 0 0 -6.2109 5.3455 4.9044 N 0 3 0 0 0 0 -5.4064 5.1802 5.4945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 51 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03854826 > 2_S_10_4_1_3 > 14.3143 > 0.000112592 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC03854826-1914 $$$$ ZINC03855037 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.7756 10.7619 2.8474 C 0 0 0 0 0 0 -0.9407 10.8828 1.3298 C 0 0 0 0 0 0 -1.6626 9.7629 0.8472 O 0 0 0 0 0 0 -1.7316 9.5460 -0.4793 C 0 0 0 0 0 0 -1.2128 10.2740 -1.3250 O 0 0 0 0 0 0 -2.4534 8.3100 -0.8257 C 0 0 0 0 0 0 -3.6081 7.8449 -0.2925 C 0 0 0 0 0 0 -4.1091 6.4596 -0.6328 C 0 0 0 0 0 0 -5.1927 6.2030 0.4212 C 0 0 0 0 0 0 -5.4207 7.5687 1.0392 C 0 0 0 0 0 0 -4.5280 8.4991 0.6303 C 0 0 0 0 0 0 -4.6142 9.8781 0.8292 N 0 0 0 0 0 0 -4.5574 10.5667 2.1169 C 0 0 0 0 0 0 -5.8516 11.3525 2.3991 C 0 0 0 0 0 0 -6.1780 12.3078 1.2425 C 0 0 0 0 0 0 -6.2065 11.5331 -0.0831 C 0 0 0 0 0 0 -4.8908 10.7690 -0.2971 C 0 0 0 0 0 0 -6.5777 7.8130 1.8917 C 0 0 0 0 0 0 -8.1119 7.8060 1.2291 S 0 0 0 0 0 0 -6.1917 7.9930 3.1811 N 0 0 0 0 0 0 -6.9739 8.2381 4.3414 C 0 0 0 0 0 0 -6.4979 9.1876 5.2708 C 0 0 0 0 0 0 -7.2094 9.4410 6.4596 C 0 0 0 0 0 0 -8.3939 8.7328 6.7368 C 0 0 0 0 0 0 -8.8613 7.7652 5.8275 C 0 0 0 0 0 0 -8.1504 7.5113 4.6387 C 0 0 0 0 0 0 -1.7416 10.7217 3.3496 H 0 0 0 0 0 0 -0.2243 9.8582 3.1077 H 0 0 0 0 0 0 -0.2260 11.6148 3.2454 H 0 0 0 0 0 0 0.0409 10.9317 0.8556 H 0 0 0 0 0 0 -1.4745 11.7989 1.0735 H 0 0 0 0 0 0 -1.9467 7.6879 -1.5470 H 0 0 0 0 0 0 -4.5301 6.4634 -1.6392 H 0 0 0 0 0 0 -3.3127 5.7157 -0.5882 H 0 0 0 0 0 0 -6.1013 5.8038 -0.0317 H 0 0 0 0 0 0 -4.8537 5.5073 1.1891 H 0 0 0 0 0 0 -3.7188 11.2625 2.0912 H 0 0 0 0 0 0 -4.3391 9.8639 2.9192 H 0 0 0 0 0 0 -5.7558 11.9105 3.3308 H 0 0 0 0 0 0 -6.6875 10.6674 2.5385 H 0 0 0 0 0 0 -7.1377 12.7960 1.4149 H 0 0 0 0 0 0 -5.4270 13.0969 1.1912 H 0 0 0 0 0 0 -7.0390 10.8272 -0.0803 H 0 0 0 0 0 0 -6.3821 12.2152 -0.9154 H 0 0 0 0 0 0 -4.9463 10.1980 -1.2253 H 0 0 0 0 0 0 -4.0629 11.4699 -0.4125 H 0 0 0 0 0 0 -5.1935 8.0586 3.2996 H 0 0 0 0 0 0 -5.5901 9.7388 5.0758 H 0 0 0 0 0 0 -6.8466 10.1787 7.1605 H 0 0 0 0 0 0 -8.9416 8.9270 7.6480 H 0 0 0 0 0 0 -9.7655 7.2136 6.0406 H 0 0 0 0 0 0 -8.5182 6.7532 3.9624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 M END > ZINC03855037 > 53.8504 > 5.47327e-05 > 1 > ZINC03855037-1915 $$$$ ZINC03855250 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.9384 -0.6128 1.2359 C 0 0 0 0 0 0 -0.3304 -0.6165 0.4036 C 0 0 0 0 0 0 -1.1901 -1.6473 0.4427 C 0 0 0 0 0 0 -0.5739 0.5991 -0.4801 C 0 0 0 0 0 0 -0.7272 1.8358 0.2824 N 0 0 0 0 0 0 0.2040 2.7985 0.5032 C 0 0 0 0 0 0 -0.2287 3.8129 1.2644 N 0 0 0 0 0 0 -1.5458 3.4617 1.5437 C 0 0 0 0 0 0 -1.8639 2.2893 0.9581 C 0 0 0 0 0 0 -3.1990 1.6898 1.0771 C 0 0 0 0 0 0 -3.4674 0.6391 0.4952 O 0 0 0 0 0 0 -4.0676 2.3938 1.8597 N 0 0 0 0 0 0 -3.7713 3.5862 2.4862 C 0 0 0 0 0 0 -4.6052 4.1656 3.1852 O 0 0 0 0 0 0 -2.5200 4.1246 2.3204 N 0 0 0 0 0 0 -2.1750 5.3938 2.9684 C 0 0 0 0 0 0 -5.4300 1.8610 2.0562 C 0 0 0 0 0 0 1.6036 2.7476 -0.0515 C 0 0 0 0 0 0 3.2822 4.5796 0.0402 C 0 0 0 0 0 0 2.8946 3.1352 2.0350 C 0 0 0 0 0 0 3.1564 4.2068 3.0749 C 0 0 0 0 0 0 4.4715 4.6593 3.3203 C 0 0 0 0 0 0 4.7035 5.6682 4.2748 C 0 0 0 0 0 0 3.6255 6.2259 4.9880 C 0 0 0 0 0 0 2.3142 5.7725 4.7511 C 0 0 0 0 0 0 2.0785 4.7635 3.7982 C 0 0 0 0 0 0 0.9439 0.2242 1.9331 H 0 0 0 0 0 0 1.0201 -1.5282 1.8246 H 0 0 0 0 0 0 1.8180 -0.5577 0.5951 H 0 0 0 0 0 0 -1.0137 -2.5117 1.0670 H 0 0 0 0 0 0 -2.0961 -1.6484 -0.1487 H 0 0 0 0 0 0 0.2451 0.6948 -1.1923 H 0 0 0 0 0 0 -1.4670 0.4503 -1.0895 H 0 0 0 0 0 0 -2.8858 6.1724 2.6860 H 0 0 0 0 0 0 -2.2130 5.2870 4.0535 H 0 0 0 0 0 0 -1.1805 5.7516 2.7043 H 0 0 0 0 0 0 -5.6322 1.7131 3.1185 H 0 0 0 0 0 0 -6.1710 2.5655 1.6745 H 0 0 0 0 0 0 -5.6219 0.9052 1.5663 H 0 0 0 0 0 0 2.0338 1.7481 0.0118 H 0 0 0 0 0 0 1.5707 3.0489 -1.0997 H 0 0 0 0 0 0 2.7901 5.0529 -0.8109 H 0 0 0 0 0 0 3.6752 5.3843 0.6634 H 0 0 0 0 0 0 4.1260 3.9978 -0.3339 H 0 0 0 0 0 0 2.1930 2.4206 2.4701 H 0 0 0 0 0 0 3.8081 2.5792 1.8167 H 0 0 0 0 0 0 5.3149 4.2404 2.7891 H 0 0 0 0 0 0 5.7097 6.0146 4.4682 H 0 0 0 0 0 0 3.8057 6.9977 5.7241 H 0 0 0 0 0 0 1.4906 6.1984 5.3082 H 0 0 0 0 0 0 1.0634 4.4256 3.6388 H 0 0 0 0 0 0 2.3323 3.7262 0.7947 N 0 3 2 0 0 0 1.5644 4.3157 1.1169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 52 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03855250 > 52_R_18_20_19_53 > 8.4886 > 0.000110826 > 1 > 52_R_18_20_19_53 > 52_R_18_20_19_53 > ZINC03855250-1916 $$$$ ZINC03855250 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.3606 -0.9455 1.1029 C 0 0 0 0 0 0 -0.2914 -0.1891 -0.0391 C 0 0 0 0 0 0 -0.9882 -0.8247 -0.9942 C 0 0 0 0 0 0 -0.1068 1.3197 -0.0491 C 0 0 0 0 0 0 -0.7266 1.9725 1.1238 N 0 0 0 0 0 0 -0.0576 2.3725 2.2369 C 0 0 0 0 0 0 -2.2326 2.7176 2.5478 C 0 0 0 0 0 0 -2.0707 2.2134 1.3152 C 0 0 0 0 0 0 -3.2677 1.9912 0.4391 C 0 0 0 0 0 0 -3.1117 1.5931 -0.7125 O 0 0 0 0 0 0 -4.4685 2.2807 1.0176 N 0 0 0 0 0 0 -4.6301 2.7854 2.2873 C 0 0 0 0 0 0 -5.7419 3.0334 2.7452 O 0 0 0 0 0 0 -3.5164 3.0212 3.0519 N 0 0 0 0 0 0 -3.6825 3.5683 4.4057 C 0 0 0 0 0 0 -5.6978 2.0615 0.2291 C 0 0 0 0 0 0 1.4386 2.2883 2.4916 C 0 0 0 0 0 0 2.1458 3.9035 0.7055 C 0 0 0 0 0 0 3.6315 3.4271 2.6184 C 0 0 0 0 0 0 4.2010 4.8176 2.8109 C 0 0 0 0 0 0 5.0337 5.3898 1.8236 C 0 0 0 0 0 0 5.5420 6.6910 1.9968 C 0 0 0 0 0 0 5.2276 7.4223 3.1572 C 0 0 0 0 0 0 4.4104 6.8510 4.1501 C 0 0 0 0 0 0 3.8983 5.5503 3.9805 C 0 0 0 0 0 0 -0.0333 -0.6275 2.0672 H 0 0 0 0 0 0 0.1741 -2.0177 1.0143 H 0 0 0 0 0 0 1.4415 -0.8064 1.0904 H 0 0 0 0 0 0 -1.1121 -1.8993 -0.9862 H 0 0 0 0 0 0 -1.4534 -0.2897 -1.8116 H 0 0 0 0 0 0 0.9559 1.5417 -0.1050 H 0 0 0 0 0 0 -0.5449 1.7486 -0.9532 H 0 0 0 0 0 0 -4.2312 4.5128 4.3747 H 0 0 0 0 0 0 -4.2606 2.8806 5.0275 H 0 0 0 0 0 0 -2.7409 3.7597 4.9175 H 0 0 0 0 0 0 -6.3971 1.4214 0.7712 H 0 0 0 0 0 0 -6.2034 3.0103 0.0394 H 0 0 0 0 0 0 -5.5405 1.5875 -0.7415 H 0 0 0 0 0 0 1.5477 2.0695 3.5555 H 0 0 0 0 0 0 1.8280 1.4175 1.9633 H 0 0 0 0 0 0 1.1160 4.0285 0.3699 H 0 0 0 0 0 0 2.6390 4.8612 0.5305 H 0 0 0 0 0 0 2.6293 3.1674 0.0607 H 0 0 0 0 0 0 3.6916 2.9161 3.5815 H 0 0 0 0 0 0 4.2507 2.8487 1.9287 H 0 0 0 0 0 0 5.3034 4.8447 0.9292 H 0 0 0 0 0 0 6.1860 7.1307 1.2462 H 0 0 0 0 0 0 5.6293 8.4181 3.2927 H 0 0 0 0 0 0 4.1935 7.4143 5.0483 H 0 0 0 0 0 0 3.2939 5.1298 4.7713 H 0 0 0 0 0 0 2.2251 3.5102 2.1393 N 0 3 2 0 0 0 1.8449 4.2903 2.6576 H 0 0 0 0 0 0 -0.9885 2.8154 3.1197 N 0 3 0 0 0 0 -0.8199 3.1179 4.0739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 17 1 0 0 0 6 53 2 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 51 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC03855250 > 51_R_17_19_18_52 > 104.362 > 5.8568e-05 > 1 > 51_R_17_19_18_52 > 51_R_17_19_18_52 > ZINC03855250-1917 $$$$ ZINC03855383 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.3534 -0.2970 1.1052 C 0 0 0 0 0 0 -1.8505 0.9903 1.7356 C 0 0 0 0 0 0 -0.7709 1.7329 1.1983 C 0 0 0 0 0 0 -0.3687 2.8953 1.8941 C 0 0 0 0 0 0 -1.0623 3.2840 3.0614 C 0 0 0 0 0 0 -0.7063 4.4512 3.7790 C 0 0 0 0 0 0 -1.4104 4.8282 4.9449 C 0 0 0 0 0 0 -2.4825 4.0178 5.3839 C 0 0 0 0 0 0 -2.8391 2.8586 4.6656 C 0 0 0 0 0 0 -2.1432 2.4759 3.5059 C 0 0 0 0 0 0 -2.5151 1.3647 2.8398 N 0 0 0 0 0 0 -1.0016 6.0680 5.6754 C 0 0 0 0 0 0 -0.0761 6.7898 5.3011 O 0 0 0 0 0 0 -1.7434 6.3069 6.7684 O 0 0 0 0 0 0 -1.4641 7.4488 7.5605 C 0 0 0 0 0 0 0.6759 3.6350 1.4093 O 0 0 0 0 0 0 -0.0227 1.2817 -0.0564 C 0 0 0 0 0 0 -0.6510 3.2539 -1.4383 C 0 0 0 0 0 0 -0.0663 1.1048 -2.5144 C 0 0 0 0 0 0 -1.0130 1.2008 -3.6952 C 0 0 0 0 0 0 -2.1419 0.3547 -3.7652 C 0 0 0 0 0 0 -3.0316 0.4538 -4.8520 C 0 0 0 0 0 0 -2.7961 1.3938 -5.8729 C 0 0 0 0 0 0 -1.6673 2.2324 -5.8115 C 0 0 0 0 0 0 -0.7751 2.1358 -4.7266 C 0 0 0 0 0 0 -1.6079 -1.0867 1.2020 H 0 0 0 0 0 0 -3.2613 -0.6476 1.6002 H 0 0 0 0 0 0 -2.5918 -0.1579 0.0519 H 0 0 0 0 0 0 0.1061 5.0828 3.4545 H 0 0 0 0 0 0 -3.0420 4.2766 6.2728 H 0 0 0 0 0 0 -3.6601 2.2462 5.0081 H 0 0 0 0 0 0 -0.4469 7.4109 7.9527 H 0 0 0 0 0 0 -1.5781 8.3639 6.9778 H 0 0 0 0 0 0 -2.1527 7.4942 8.4041 H 0 0 0 0 0 0 0.9706 4.2922 2.0275 H 0 0 0 0 0 0 0.0175 0.1919 -0.0562 H 0 0 0 0 0 0 1.0207 1.5997 -0.0107 H 0 0 0 0 0 0 0.3619 3.6593 -1.4209 H 0 0 0 0 0 0 -1.1298 3.5816 -2.3613 H 0 0 0 0 0 0 -1.2125 3.7143 -0.6253 H 0 0 0 0 0 0 0.9078 1.5314 -2.7624 H 0 0 0 0 0 0 0.1040 0.0440 -2.3211 H 0 0 0 0 0 0 -2.3371 -0.3843 -3.0009 H 0 0 0 0 0 0 -3.8947 -0.1955 -4.9122 H 0 0 0 0 0 0 -3.4775 1.4656 -6.7099 H 0 0 0 0 0 0 -1.4859 2.9458 -6.6041 H 0 0 0 0 0 0 0.0897 2.7847 -4.7032 H 0 0 0 0 0 0 -0.6409 1.7720 -1.3186 N 0 3 1 0 0 0 -1.6101 1.4899 -1.2994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 48 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03855383 > 48_S_17_19_18_49 > 7.23904 > 7.25512e-05 > 1 > 48_S_17_19_18_49 > 48_S_17_19_18_49 > ZINC03855383-1918 $$$$ ZINC03855384 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.4083 -2.6644 -2.2540 C 0 0 0 0 0 0 0.8469 -1.8324 -1.0948 C 0 0 0 0 0 0 1.7350 -0.6189 -0.7612 C 0 0 0 0 0 0 2.2843 0.8226 1.1813 C 0 0 0 0 0 0 3.0420 -0.1684 2.0876 C 0 0 0 0 0 0 4.0971 0.5290 2.9549 C 0 0 0 0 0 0 0.1323 1.1113 -0.0359 C 0 0 0 0 0 0 -0.7502 1.5787 1.1225 C 0 0 0 0 0 0 -1.8281 0.7955 1.6026 C 0 0 0 0 0 0 -2.6180 1.1842 2.6153 N 0 0 0 0 0 0 -2.4268 2.3839 3.1980 C 0 0 0 0 0 0 -3.2685 2.7860 4.2499 C 0 0 0 0 0 0 -3.0955 4.0310 4.8832 C 0 0 0 0 0 0 -2.0565 4.8911 4.4721 C 0 0 0 0 0 0 -1.2090 4.5056 3.4179 C 0 0 0 0 0 0 -1.3875 3.2575 2.7766 C 0 0 0 0 0 0 -0.5490 2.8449 1.7183 C 0 0 0 0 0 0 0.4652 3.6445 1.2655 O 0 0 0 0 0 0 -1.8614 6.1148 5.0576 O 0 0 0 0 0 0 -1.8312 6.1784 6.4273 C 0 0 0 0 0 0 -2.7738 6.9797 7.1013 C 0 0 0 0 0 0 -2.7578 7.0613 8.5075 C 0 0 0 0 0 0 -1.7944 6.3446 9.2438 C 0 0 0 0 0 0 -0.8451 5.5488 8.5732 C 0 0 0 0 0 0 -0.8615 5.4676 7.1668 C 0 0 0 0 0 0 -2.1835 -0.5588 1.0131 C 0 0 0 0 0 0 0.7642 -3.5187 -2.4686 H 0 0 0 0 0 0 1.4847 -2.0772 -3.1704 H 0 0 0 0 0 0 2.4006 -3.0561 -2.0252 H 0 0 0 0 0 0 0.7512 -2.4771 -0.2194 H 0 0 0 0 0 0 -0.1634 -1.5184 -1.3586 H 0 0 0 0 0 0 1.8495 0.0276 -1.6339 H 0 0 0 0 0 0 2.7366 -0.9907 -0.5446 H 0 0 0 0 0 0 2.9697 1.3538 0.5180 H 0 0 0 0 0 0 1.8579 1.5777 1.8389 H 0 0 0 0 0 0 2.3393 -0.6836 2.7446 H 0 0 0 0 0 0 3.5411 -0.9424 1.5045 H 0 0 0 0 0 0 3.6485 1.2779 3.6094 H 0 0 0 0 0 0 4.6158 -0.1897 3.5914 H 0 0 0 0 0 0 4.8518 1.0280 2.3454 H 0 0 0 0 0 0 0.5765 1.9616 -0.5564 H 0 0 0 0 0 0 -0.5166 0.6480 -0.7786 H 0 0 0 0 0 0 -4.0625 2.1281 4.5695 H 0 0 0 0 0 0 -3.7577 4.3257 5.6858 H 0 0 0 0 0 0 -0.4297 5.1922 3.1303 H 0 0 0 0 0 0 0.4032 4.5332 1.5918 H 0 0 0 0 0 0 -3.5107 7.5330 6.5374 H 0 0 0 0 0 0 -3.4828 7.6764 9.0211 H 0 0 0 0 0 0 -1.7813 6.4094 10.3227 H 0 0 0 0 0 0 -0.1033 5.0036 9.1387 H 0 0 0 0 0 0 -0.1305 4.8597 6.6554 H 0 0 0 0 0 0 -1.3473 -1.2525 1.0812 H 0 0 0 0 0 0 -3.0232 -1.0101 1.5457 H 0 0 0 0 0 0 -2.4829 -0.4592 -0.0304 H 0 0 0 0 0 0 1.2064 0.1676 0.3880 N 0 3 0 0 0 0 0.7745 -0.4905 1.0195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 55 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 7 55 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03855384 > 15.3363 > 5.27243e-05 > 1 > ZINC03855384-1919 $$$$ ZINC03855385 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.7490 -0.9740 -0.5834 C 0 0 0 0 0 0 -1.5214 -0.0741 0.6193 C 0 0 0 0 0 0 -0.4560 0.8569 0.6870 C 0 0 0 0 0 0 -0.3188 1.6035 1.8792 C 0 0 0 0 0 0 -1.2515 1.4252 2.9241 C 0 0 0 0 0 0 -1.1658 2.1657 4.1263 C 0 0 0 0 0 0 -2.1097 1.9704 5.1507 C 0 0 0 0 0 0 -3.1402 1.0233 4.9796 C 0 0 0 0 0 0 -3.2297 0.2918 3.7804 C 0 0 0 0 0 0 -2.2970 0.4787 2.7453 C 0 0 0 0 0 0 -2.4132 -0.2356 1.6089 N 0 0 0 0 0 0 -1.9833 2.6954 6.3069 O 0 0 0 0 0 0 -3.1001 3.3148 6.8067 C 0 0 0 0 0 0 -3.7856 4.2939 6.0557 C 0 0 0 0 0 0 -4.9291 4.9213 6.5882 C 0 0 0 0 0 0 -5.3875 4.5756 7.8745 C 0 0 0 0 0 0 -4.7003 3.6048 8.6290 C 0 0 0 0 0 0 -3.5569 2.9777 8.0961 C 0 0 0 0 0 0 0.7110 2.4964 1.9956 O 0 0 0 0 0 0 0.5471 1.0177 -0.4560 C 0 0 0 0 0 0 0.0255 3.3892 -1.0908 C 0 0 0 0 0 0 1.4024 4.0021 -0.8839 C 0 0 0 0 0 0 1.9247 4.9753 -1.6465 C 0 0 0 0 0 0 0.7518 1.7321 -2.8174 C 0 0 0 0 0 0 0.0104 2.3976 -3.9634 C 0 0 0 0 0 0 0.5087 3.3939 -4.7118 C 0 0 0 0 0 0 -0.9446 -1.7048 -0.6710 H 0 0 0 0 0 0 -2.6822 -1.5324 -0.4848 H 0 0 0 0 0 0 -1.8109 -0.3999 -1.5064 H 0 0 0 0 0 0 -0.3912 2.8951 4.2975 H 0 0 0 0 0 0 -3.8629 0.8601 5.7674 H 0 0 0 0 0 0 -4.0220 -0.4299 3.6509 H 0 0 0 0 0 0 -3.4345 4.5635 5.0710 H 0 0 0 0 0 0 -5.4540 5.6698 6.0125 H 0 0 0 0 0 0 -6.2634 5.0579 8.2850 H 0 0 0 0 0 0 -5.0482 3.3431 9.6181 H 0 0 0 0 0 0 -3.0284 2.2361 8.6772 H 0 0 0 0 0 0 0.8207 2.8103 2.8841 H 0 0 0 0 0 0 0.7233 0.0297 -0.8823 H 0 0 0 0 0 0 1.5228 1.3255 -0.0779 H 0 0 0 0 0 0 -0.5163 3.9718 -1.8373 H 0 0 0 0 0 0 -0.5505 3.4998 -0.1719 H 0 0 0 0 0 0 1.9871 3.6253 -0.0554 H 0 0 0 0 0 0 2.9100 5.3725 -1.4415 H 0 0 0 0 0 0 1.3865 5.4000 -2.4827 H 0 0 0 0 0 0 1.7869 2.0768 -2.7785 H 0 0 0 0 0 0 0.7912 0.6657 -3.0459 H 0 0 0 0 0 0 -0.9834 2.0316 -4.1861 H 0 0 0 0 0 0 1.4976 3.7980 -4.5430 H 0 0 0 0 0 0 -0.0679 3.8257 -5.5194 H 0 0 0 0 0 0 0.0718 1.9569 -1.5116 N 0 3 0 0 0 0 -0.8924 1.7033 -1.6670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03855385 > 9.5344 > 9.78103e-05 > 1 > ZINC03855385-1920 $$$$ ZINC03855386 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.7974 3.8274 -2.6795 C 0 0 0 0 0 0 3.7519 3.1818 -1.7872 C 0 0 0 0 0 0 2.9046 3.9283 -0.9318 C 0 0 0 0 0 0 1.9543 3.2155 -0.1675 C 0 0 0 0 0 0 1.8913 1.8093 -0.2685 C 0 0 0 0 0 0 0.9662 1.0538 0.4892 C 0 0 0 0 0 0 0.9269 -0.3471 0.3703 C 0 0 0 0 0 0 1.8246 -1.0002 -0.4990 C 0 0 0 0 0 0 2.7463 -0.2480 -1.2513 C 0 0 0 0 0 0 2.7944 1.1532 -1.1496 C 0 0 0 0 0 0 3.6959 1.8427 -1.8750 N 0 0 0 0 0 0 0.0261 -1.0449 1.1319 O 0 0 0 0 0 0 -0.7376 -2.0031 0.5154 C 0 0 0 0 0 0 -1.5947 -1.6728 -0.5567 C 0 0 0 0 0 0 -2.3731 -2.6719 -1.1735 C 0 0 0 0 0 0 -2.3015 -4.0025 -0.7172 C 0 0 0 0 0 0 -1.4534 -4.3331 0.3577 C 0 0 0 0 0 0 -0.6750 -3.3338 0.9739 C 0 0 0 0 0 0 1.1309 3.9088 0.6827 O 0 0 0 0 0 0 2.9694 5.4526 -0.8432 C 0 0 0 0 0 0 4.4065 5.5559 1.1852 C 0 0 0 0 0 0 4.4178 5.9146 2.6803 C 0 0 0 0 0 0 4.0801 7.3958 2.8975 C 0 0 0 0 0 0 2.7426 7.7490 2.2238 C 0 0 2 0 0 0 1.9537 7.1774 2.7173 H 0 0 0 0 0 0 2.7697 7.3521 0.7328 C 0 0 0 0 0 0 2.4048 9.2357 2.4056 C 0 0 0 0 0 0 5.5432 4.3558 -2.0861 H 0 0 0 0 0 0 5.3246 3.0794 -3.2750 H 0 0 0 0 0 0 4.3335 4.5264 -3.3757 H 0 0 0 0 0 0 0.2739 1.5119 1.1761 H 0 0 0 0 0 0 1.8061 -2.0778 -0.5886 H 0 0 0 0 0 0 3.4313 -0.7503 -1.9178 H 0 0 0 0 0 0 -1.6546 -0.6536 -0.9078 H 0 0 0 0 0 0 -3.0272 -2.4185 -1.9953 H 0 0 0 0 0 0 -2.8999 -4.7694 -1.1888 H 0 0 0 0 0 0 -1.4020 -5.3529 0.7112 H 0 0 0 0 0 0 -0.0276 -3.5883 1.8004 H 0 0 0 0 0 0 0.4189 3.3624 0.9971 H 0 0 0 0 0 0 3.7740 5.8741 -1.4452 H 0 0 0 0 0 0 2.0378 5.8315 -1.2676 H 0 0 0 0 0 0 4.5997 4.4874 1.0759 H 0 0 0 0 0 0 5.2170 6.0740 0.6693 H 0 0 0 0 0 0 5.3964 5.6917 3.1096 H 0 0 0 0 0 0 3.7032 5.2899 3.2195 H 0 0 0 0 0 0 4.8811 8.0201 2.4968 H 0 0 0 0 0 0 4.0337 7.6105 3.9670 H 0 0 0 0 0 0 3.4938 7.9637 0.1908 H 0 0 0 0 0 0 1.7926 7.5547 0.2902 H 0 0 0 0 0 0 1.4374 9.4828 1.9659 H 0 0 0 0 0 0 2.3540 9.5015 3.4628 H 0 0 0 0 0 0 3.1531 9.8809 1.9429 H 0 0 0 0 0 0 3.1043 5.9142 0.5608 N 0 3 1 0 0 0 2.3834 5.3878 1.0473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 53 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03855386 > 24_R_26_23_27_25 > 53_S_20_26_21_54 > 12.0654 > 8.64853e-05 > 1 > 24_R_26_23_27_25 > 53_S_20_26_21_54 > 24_R_26_23_27_25 > 53_S_20_26_21_54 > ZINC03855386-1921 $$$$ ZINC03855387 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.4661 2.8315 -1.2799 C 0 0 0 0 0 0 -5.5005 1.4991 -2.0084 C 0 0 0 0 0 0 -4.3861 0.9861 -2.7158 C 0 0 0 0 0 0 -4.5249 -0.2846 -3.3184 C 0 0 0 0 0 0 -5.7553 -0.9702 -3.2225 C 0 0 0 0 0 0 -5.9463 -2.2346 -3.8270 C 0 0 0 0 0 0 -7.1832 -2.8954 -3.7179 C 0 0 0 0 0 0 -8.2337 -2.2959 -2.9930 C 0 0 0 0 0 0 -8.0460 -1.0339 -2.3984 C 0 0 0 0 0 0 -6.8175 -0.3584 -2.5024 C 0 0 0 0 0 0 -6.6726 0.8507 -1.9254 N 0 0 0 0 0 0 -7.3235 -4.1265 -4.3037 O 0 0 0 0 0 0 -8.4405 -4.3568 -5.0653 C 0 0 0 0 0 0 -8.7105 -3.5804 -6.2129 C 0 0 0 0 0 0 -9.8618 -3.8349 -6.9841 C 0 0 0 0 0 0 -10.7432 -4.8692 -6.6134 C 0 0 0 0 0 0 -10.4715 -5.6506 -5.4734 C 0 0 0 0 0 0 -9.3204 -5.3957 -4.7026 C 0 0 0 0 0 0 -3.4659 -0.8188 -4.0014 O 0 0 0 0 0 0 -3.0571 1.7386 -2.7863 C 0 0 0 0 0 0 -3.0260 2.0773 -5.2571 C 0 0 0 0 0 0 -3.0470 3.1334 -6.3755 C 0 0 0 0 0 0 -1.8675 4.1049 -6.2486 C 0 0 0 0 0 0 -1.8447 4.7387 -4.8484 C 0 0 1 0 0 0 -2.7519 5.3350 -4.7300 H 0 0 0 0 0 0 -1.8353 3.6393 -3.7661 C 0 0 0 0 0 0 -0.6529 5.6940 -4.6917 C 0 0 0 0 0 0 -5.1391 3.6365 -1.9362 H 0 0 0 0 0 0 -6.4559 3.0996 -0.9047 H 0 0 0 0 0 0 -4.7985 2.7792 -0.4195 H 0 0 0 0 0 0 -5.1672 -2.7275 -4.3850 H 0 0 0 0 0 0 -9.1838 -2.8030 -2.8956 H 0 0 0 0 0 0 -8.8536 -0.5755 -1.8479 H 0 0 0 0 0 0 -8.0350 -2.7894 -6.5014 H 0 0 0 0 0 0 -10.0686 -3.2396 -7.8616 H 0 0 0 0 0 0 -11.6257 -5.0669 -7.2057 H 0 0 0 0 0 0 -11.1445 -6.4478 -5.1917 H 0 0 0 0 0 0 -9.1109 -5.9981 -3.8307 H 0 0 0 0 0 0 -3.5868 -1.7394 -4.1971 H 0 0 0 0 0 0 -2.2250 1.0357 -2.8586 H 0 0 0 0 0 0 -2.9039 2.2535 -1.8373 H 0 0 0 0 0 0 -3.9155 1.4560 -5.3622 H 0 0 0 0 0 0 -2.1654 1.4161 -5.3770 H 0 0 0 0 0 0 -3.9866 3.6882 -6.3492 H 0 0 0 0 0 0 -3.0164 2.6417 -7.3497 H 0 0 0 0 0 0 -1.9419 4.8789 -7.0151 H 0 0 0 0 0 0 -0.9313 3.5765 -6.4399 H 0 0 0 0 0 0 -0.9042 3.0705 -3.8160 H 0 0 0 0 0 0 -1.8619 4.1084 -2.7807 H 0 0 0 0 0 0 -0.6821 6.4862 -5.4417 H 0 0 0 0 0 0 -0.6529 6.1780 -3.7140 H 0 0 0 0 0 0 0.3001 5.1747 -4.8037 H 0 0 0 0 0 0 -2.9912 2.7129 -3.9099 N 0 3 2 0 0 0 -3.8222 3.2822 -3.8483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 53 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03855387 > 24_S_26_23_27_25 > 53_R_20_26_21_54 > 16.2581 > 7.92061e-05 > 1 > 24_S_26_23_27_25 > 53_R_20_26_21_54 > 24_S_26_23_27_25 > 53_R_20_26_21_54 > ZINC03855387-1922 $$$$ ZINC03855388 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.9786 2.9246 2.9341 C 0 0 0 0 0 0 3.3484 2.5367 1.6076 C 0 0 0 0 0 0 2.0479 1.9846 1.5120 C 0 0 0 0 0 0 1.5853 1.6240 0.2262 C 0 0 0 0 0 0 2.4076 1.8512 -0.8987 C 0 0 0 0 0 0 1.9782 1.5251 -2.2064 C 0 0 0 0 0 0 2.8165 1.7638 -3.3102 C 0 0 0 0 0 0 4.0954 2.3225 -3.1081 C 0 0 0 0 0 0 4.5192 2.6544 -1.8075 C 0 0 0 0 0 0 3.6915 2.4267 -0.6944 C 0 0 0 0 0 0 4.1258 2.7606 0.5367 N 0 0 0 0 0 0 2.3708 1.4188 -4.5596 O 0 0 0 0 0 0 2.5082 2.3348 -5.5710 C 0 0 0 0 0 0 1.8806 3.5972 -5.4987 C 0 0 0 0 0 0 2.0313 4.5231 -6.5498 C 0 0 0 0 0 0 2.8051 4.1879 -7.6780 C 0 0 0 0 0 0 3.4255 2.9258 -7.7561 C 0 0 0 0 0 0 3.2747 2.0004 -6.7049 C 0 0 0 0 0 0 0.3376 1.0771 0.0947 O 0 0 0 0 0 0 1.1855 1.7281 2.7481 C 0 0 0 0 0 0 -0.6689 3.2884 2.1556 C 0 0 0 0 0 0 -1.4206 4.5620 2.5832 C 0 0 0 0 0 0 -2.0377 4.4151 3.9834 C 0 0 0 0 0 0 -0.9422 4.0025 4.9798 C 0 0 0 0 0 0 -0.2101 2.7328 4.5116 C 0 0 0 0 0 0 -2.7513 5.7005 4.4259 C 0 0 0 0 0 0 3.3336 3.5938 3.5014 H 0 0 0 0 0 0 4.1864 2.0371 3.5322 H 0 0 0 0 0 0 4.9286 3.4409 2.7815 H 0 0 0 0 0 0 1.0106 1.0927 -2.4016 H 0 0 0 0 0 0 4.7497 2.4986 -3.9509 H 0 0 0 0 0 0 5.4971 3.0862 -1.6565 H 0 0 0 0 0 0 1.2841 3.8555 -4.6368 H 0 0 0 0 0 0 1.5517 5.4895 -6.4933 H 0 0 0 0 0 0 2.9196 4.8968 -8.4861 H 0 0 0 0 0 0 4.0148 2.6661 -8.6239 H 0 0 0 0 0 0 3.7478 1.0312 -6.7676 H 0 0 0 0 0 0 0.1972 0.6943 -0.7621 H 0 0 0 0 0 0 0.5337 0.8676 2.5854 H 0 0 0 0 0 0 1.8399 1.4299 3.5679 H 0 0 0 0 0 0 -0.2125 3.4763 1.1837 H 0 0 0 0 0 0 -1.3709 2.4636 2.0181 H 0 0 0 0 0 0 -2.2037 4.7829 1.8550 H 0 0 0 0 0 0 -0.7427 5.4174 2.5616 H 0 0 0 0 0 0 -2.7872 3.6215 3.9470 H 0 0 0 0 0 0 -1.3842 3.8274 5.9628 H 0 0 0 0 0 0 -0.2294 4.8186 5.1121 H 0 0 0 0 0 0 -0.8992 1.8856 4.5108 H 0 0 0 0 0 0 0.5785 2.4933 5.2272 H 0 0 0 0 0 0 -2.0652 6.5465 4.4864 H 0 0 0 0 0 0 -3.5463 5.9718 3.7294 H 0 0 0 0 0 0 -3.2123 5.5803 5.4075 H 0 0 0 0 0 0 0.3706 2.9067 3.1526 N 0 3 0 0 0 0 1.0044 3.6903 3.2087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 53 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03855388 > 17.2387 > 8.53256e-05 > 1 > ZINC03855388-1923 $$$$ ZINC03855389 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.1283 5.1880 -2.3900 C 0 0 0 0 0 0 -3.2224 5.5341 -1.3946 C 0 0 0 0 0 0 -3.8593 4.5585 -0.5896 C 0 0 0 0 0 0 -4.8936 4.9957 0.2688 C 0 0 0 0 0 0 -5.2269 6.3668 0.3156 C 0 0 0 0 0 0 -6.2405 6.8523 1.1744 C 0 0 0 0 0 0 -6.5513 8.2238 1.2031 C 0 0 0 0 0 0 -5.8535 9.1158 0.3631 C 0 0 0 0 0 0 -4.8393 8.6335 -0.4855 C 0 0 0 0 0 0 -4.5134 7.2665 -0.5225 C 0 0 0 0 0 0 -3.5337 6.8385 -1.3427 N 0 0 0 0 0 0 -7.5511 8.6529 2.0367 O 0 0 0 0 0 0 -7.3094 9.7479 2.8262 C 0 0 0 0 0 0 -6.2702 9.7400 3.7815 C 0 0 0 0 0 0 -6.0400 10.8738 4.5854 C 0 0 0 0 0 0 -6.8510 12.0164 4.4404 C 0 0 0 0 0 0 -7.8938 12.0235 3.4936 C 0 0 0 0 0 0 -8.1235 10.8897 2.6899 C 0 0 0 0 0 0 -5.5395 4.0806 1.0553 O 0 0 0 0 0 0 -3.4954 3.0753 -0.6769 C 0 0 0 0 0 0 -1.8265 1.3382 -0.1698 C 0 0 0 0 0 0 -0.3493 1.1582 0.2201 C 0 0 0 0 0 0 -0.1147 0.6016 1.6343 C 0 0 0 0 0 0 -1.0362 1.1541 2.7335 C 0 0 0 0 0 0 -1.4199 2.6321 2.5676 C 0 0 0 0 0 0 -2.6336 2.8547 1.6432 C 0 0 0 0 0 0 -2.5345 4.6043 -3.2165 H 0 0 0 0 0 0 -1.6875 6.0906 -2.8183 H 0 0 0 0 0 0 -1.3233 4.6264 -1.9188 H 0 0 0 0 0 0 -6.7994 6.2024 1.8275 H 0 0 0 0 0 0 -6.0946 10.1700 0.3719 H 0 0 0 0 0 0 -4.3038 9.3196 -1.1242 H 0 0 0 0 0 0 -5.6493 8.8645 3.8974 H 0 0 0 0 0 0 -5.2437 10.8676 5.3156 H 0 0 0 0 0 0 -6.6767 12.8861 5.0583 H 0 0 0 0 0 0 -8.5198 12.8978 3.3857 H 0 0 0 0 0 0 -8.9260 10.8949 1.9668 H 0 0 0 0 0 0 -6.3305 4.4302 1.4458 H 0 0 0 0 0 0 -3.2784 2.8510 -1.7217 H 0 0 0 0 0 0 -4.3601 2.4546 -0.4347 H 0 0 0 0 0 0 -1.8781 1.2138 -1.2528 H 0 0 0 0 0 0 -2.4542 0.5484 0.2479 H 0 0 0 0 0 0 0.1941 2.0958 0.0924 H 0 0 0 0 0 0 0.1199 0.4656 -0.4816 H 0 0 0 0 0 0 -0.2100 -0.4859 1.6207 H 0 0 0 0 0 0 0.9251 0.7916 1.9080 H 0 0 0 0 0 0 -1.9388 0.5446 2.8061 H 0 0 0 0 0 0 -0.5314 1.0209 3.6926 H 0 0 0 0 0 0 -0.5614 3.2332 2.2639 H 0 0 0 0 0 0 -1.6948 3.0069 3.5556 H 0 0 0 0 0 0 -2.9679 3.8762 1.8219 H 0 0 0 0 0 0 -3.4646 2.2109 1.9378 H 0 0 0 0 0 0 -2.3441 2.6887 0.1897 N 0 3 0 0 0 0 -1.6050 3.3412 -0.0250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03855389 > 23.8401 > 0.000106736 > 1 > ZINC03855389-1924 $$$$ ZINC03855390 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.3606 7.5980 8.6409 C 0 0 0 0 0 0 -1.3828 7.5268 7.4649 C 0 0 0 0 0 0 -1.6767 6.3815 6.6825 O 0 0 0 0 0 0 -0.9368 6.1177 5.5918 C 0 0 0 0 0 0 0.0011 6.8193 5.2097 O 0 0 0 0 0 0 -1.3662 4.8765 4.8759 C 0 0 0 0 0 0 -2.4523 4.0903 5.3240 C 0 0 0 0 0 0 -2.8285 2.9286 4.6196 C 0 0 0 0 0 0 -2.1388 2.5200 3.4652 C 0 0 0 0 0 0 -1.0438 3.3038 3.0117 C 0 0 0 0 0 0 -0.6680 4.4733 3.7152 C 0 0 0 0 0 0 -0.3564 2.8891 1.8497 C 0 0 0 0 0 0 -0.7783 1.7255 1.1677 C 0 0 0 0 0 0 -1.8709 1.0083 1.7131 C 0 0 0 0 0 0 -2.5295 1.4074 2.8122 N 0 0 0 0 0 0 -2.3958 -0.2775 1.0978 C 0 0 0 0 0 0 -0.0378 1.2465 -0.0812 C 0 0 0 0 0 0 -0.6314 3.2129 -1.4867 C 0 0 0 0 0 0 -0.0837 1.0414 -2.5370 C 0 0 0 0 0 0 -1.0282 1.1397 -3.7193 C 0 0 0 0 0 0 -2.1715 0.3124 -3.7798 C 0 0 0 0 0 0 -3.0591 0.4139 -4.8682 C 0 0 0 0 0 0 -2.8072 1.3376 -5.9000 C 0 0 0 0 0 0 -1.6641 2.1572 -5.8480 C 0 0 0 0 0 0 -0.7740 2.0582 -4.7616 C 0 0 0 0 0 0 0.7009 3.6048 1.3566 O 0 0 0 0 0 0 -3.3910 7.6696 8.2920 H 0 0 0 0 0 0 -2.2796 6.7137 9.2736 H 0 0 0 0 0 0 -2.1573 8.4711 9.2612 H 0 0 0 0 0 0 -0.3567 7.4723 7.8317 H 0 0 0 0 0 0 -1.4652 8.4259 6.8522 H 0 0 0 0 0 0 -3.0075 4.3698 6.2094 H 0 0 0 0 0 0 -3.6602 2.3348 4.9690 H 0 0 0 0 0 0 0.1554 5.0869 3.3837 H 0 0 0 0 0 0 -1.6643 -1.0788 1.2044 H 0 0 0 0 0 0 -3.3099 -0.6064 1.5966 H 0 0 0 0 0 0 -2.6315 -0.1469 0.0428 H 0 0 0 0 0 0 -0.0165 0.1563 -0.0681 H 0 0 0 0 0 0 1.0109 1.5469 -0.0388 H 0 0 0 0 0 0 0.3883 3.6008 -1.4735 H 0 0 0 0 0 0 -1.1041 3.5379 -2.4137 H 0 0 0 0 0 0 -1.1852 3.6925 -0.6795 H 0 0 0 0 0 0 0.8977 1.4482 -2.7895 H 0 0 0 0 0 0 0.0683 -0.0198 -2.3310 H 0 0 0 0 0 0 -2.3796 -0.4140 -3.0069 H 0 0 0 0 0 0 -3.9332 -0.2212 -4.9210 H 0 0 0 0 0 0 -3.4870 1.4111 -6.7381 H 0 0 0 0 0 0 -1.4702 2.8580 -6.6489 H 0 0 0 0 0 0 0.1018 2.6923 -4.7454 H 0 0 0 0 0 0 1.0065 4.2643 1.9670 H 0 0 0 0 0 0 -0.6470 1.7325 -1.3495 N 0 3 1 0 0 0 -1.6210 1.4675 -1.3274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 34 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 51 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03855390 > 51_S_17_19_18_52 > 8.29769 > 5.35812e-05 > 1 > 51_S_17_19_18_52 > 51_S_17_19_18_52 > ZINC03855390-1925 $$$$ ZINC03855391 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 5.8998 4.4280 0.3058 C 0 0 0 0 0 0 4.4338 4.7301 0.3045 C 0 0 0 0 0 0 3.6889 5.8919 0.4135 C 0 0 0 0 0 0 2.3280 5.4008 0.3781 C 0 0 0 0 0 0 1.0460 6.0407 0.4398 C 0 0 0 0 0 0 -0.1412 5.2485 0.4105 C 0 0 0 0 0 0 -0.0724 3.8410 0.2710 C 0 0 0 0 0 0 -1.2445 3.0527 0.2163 C 0 0 0 0 0 0 -1.1548 1.6532 0.0779 C 0 0 0 0 0 0 0.1049 1.0298 -0.0061 C 0 0 0 0 0 0 1.2780 1.8063 0.0484 C 0 0 0 0 0 0 1.1862 3.2060 0.1861 C 0 0 0 0 0 0 2.3392 3.9994 0.2457 C 0 0 0 0 0 0 3.6554 3.5987 0.1905 O 0 0 0 0 0 0 -1.3928 5.8255 0.4745 O 0 0 0 0 0 0 -1.4894 7.0646 1.0916 C 0 0 0 0 0 0 0.8918 7.5516 0.5234 C 0 0 0 0 0 0 -0.6754 9.4498 0.5771 C 0 0 0 0 0 0 -1.9427 10.0318 -0.0769 C 0 0 0 0 0 0 -2.0973 11.5444 0.1605 C 0 0 0 0 0 0 -3.3078 12.0444 -0.4575 N 0 0 0 0 0 0 -3.5057 12.3241 -1.8050 C 0 0 0 0 0 0 -4.8059 12.7591 -1.9310 C 0 0 0 0 0 0 -5.4169 12.7513 -0.6812 N 0 0 0 0 0 0 -4.4712 12.3333 0.1450 C 0 0 0 0 0 0 4.2294 7.2709 0.5945 C 0 0 0 0 0 0 3.5699 8.1921 1.0712 O 0 0 0 0 0 0 5.6537 7.5539 0.1350 C 0 0 0 0 0 0 6.0770 3.3520 0.3363 H 0 0 0 0 0 0 6.3833 4.8104 -0.5930 H 0 0 0 0 0 0 6.3915 4.8604 1.1771 H 0 0 0 0 0 0 -2.2218 3.5083 0.2796 H 0 0 0 0 0 0 -2.0541 1.0546 0.0367 H 0 0 0 0 0 0 0.1719 -0.0441 -0.1113 H 0 0 0 0 0 0 2.2447 1.3265 -0.0147 H 0 0 0 0 0 0 -2.5224 7.4028 1.0049 H 0 0 0 0 0 0 -1.2222 6.9956 2.1490 H 0 0 0 0 0 0 1.5230 8.0252 -0.2282 H 0 0 0 0 0 0 1.2007 7.8705 1.5199 H 0 0 0 0 0 0 -0.6905 9.6122 1.6566 H 0 0 0 0 0 0 0.1887 9.9980 0.1958 H 0 0 0 0 0 0 -1.9245 9.8447 -1.1522 H 0 0 0 0 0 0 -2.8349 9.5335 0.3040 H 0 0 0 0 0 0 -2.1336 11.7709 1.2278 H 0 0 0 0 0 0 -1.2511 12.0968 -0.2515 H 0 0 0 0 0 0 -2.7381 12.2067 -2.5555 H 0 0 0 0 0 0 -5.3439 13.0750 -2.8142 H 0 0 0 0 0 0 -4.6365 12.2238 1.2075 H 0 0 0 0 0 0 6.3711 7.1780 0.8636 H 0 0 0 0 0 0 5.8478 7.0887 -0.8309 H 0 0 0 0 0 0 5.8091 8.6278 0.0317 H 0 0 0 0 0 0 -0.4950 8.0031 0.2910 N 0 3 2 0 0 0 -0.6652 7.8628 -0.6953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 52 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03855391 > 52_S_16_17_18_53 > 44.9219 > 5.92028e-05 > 1 > 52_S_16_17_18_53 > 52_S_16_17_18_53 > ZINC03855391-1926 $$$$ ZINC03855391 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 5.9288 4.4352 0.3604 C 0 0 0 0 0 0 4.4611 4.7302 0.3346 C 0 0 0 0 0 0 3.7045 5.8870 0.4230 C 0 0 0 0 0 0 2.3475 5.3820 0.3675 C 0 0 0 0 0 0 1.0566 6.0067 0.4049 C 0 0 0 0 0 0 -0.1213 5.2003 0.3662 C 0 0 0 0 0 0 -0.0352 3.7931 0.2367 C 0 0 0 0 0 0 -1.1973 2.9907 0.1721 C 0 0 0 0 0 0 -1.0890 1.5914 0.0447 C 0 0 0 0 0 0 0.1791 0.9828 -0.0180 C 0 0 0 0 0 0 1.3419 1.7734 0.0472 C 0 0 0 0 0 0 1.2318 3.1728 0.1738 C 0 0 0 0 0 0 2.3747 3.9797 0.2458 C 0 0 0 0 0 0 3.6946 3.5917 0.2154 O 0 0 0 0 0 0 -1.3792 5.7655 0.4158 O 0 0 0 0 0 0 -1.4894 6.9978 1.0406 C 0 0 0 0 0 0 0.8819 7.5158 0.4738 C 0 0 0 0 0 0 -0.7138 9.3990 0.5050 C 0 0 0 0 0 0 -2.0153 9.9801 -0.1074 C 0 0 0 0 0 0 -2.1590 11.5038 0.1240 C 0 0 0 0 0 0 -3.3955 12.0738 -0.4463 N 0 0 0 0 0 0 -3.7339 12.1670 -1.7763 C 0 0 0 0 0 0 -4.9499 12.8024 -1.8339 C 0 0 0 0 0 0 -4.3541 12.6466 0.3034 C 0 0 0 0 0 0 4.2317 7.2740 0.5983 C 0 0 0 0 0 0 3.5383 8.2102 0.9924 O 0 0 0 0 0 0 5.6859 7.5490 0.2388 C 0 0 0 0 0 0 6.1108 3.3596 0.3797 H 0 0 0 0 0 0 6.4289 4.8305 -0.5236 H 0 0 0 0 0 0 6.4020 4.8562 1.2474 H 0 0 0 0 0 0 -2.1811 3.4332 0.2202 H 0 0 0 0 0 0 -1.9795 0.9801 -0.0036 H 0 0 0 0 0 0 0.2607 -0.0912 -0.1142 H 0 0 0 0 0 0 2.3148 1.3038 0.0016 H 0 0 0 0 0 0 -2.5280 7.3188 0.9634 H 0 0 0 0 0 0 -1.2121 6.9243 2.0956 H 0 0 0 0 0 0 1.5067 7.9867 -0.2848 H 0 0 0 0 0 0 1.1870 7.8480 1.4672 H 0 0 0 0 0 0 -0.6899 9.5688 1.5835 H 0 0 0 0 0 0 0.1351 9.9492 0.0929 H 0 0 0 0 0 0 -2.0351 9.7760 -1.1793 H 0 0 0 0 0 0 -2.8877 9.4805 0.3157 H 0 0 0 0 0 0 -2.1351 11.7304 1.1921 H 0 0 0 0 0 0 -1.3206 12.0409 -0.3245 H 0 0 0 0 0 0 -3.1065 11.8001 -2.5806 H 0 0 0 0 0 0 -5.5683 13.0788 -2.6819 H 0 0 0 0 0 0 -4.3643 12.7518 1.3778 H 0 0 0 0 0 0 6.3504 7.1577 1.0083 H 0 0 0 0 0 0 5.9404 7.0949 -0.7183 H 0 0 0 0 0 0 5.8586 8.6223 0.1602 H 0 0 0 0 0 0 -0.5114 7.9479 0.2338 N 0 3 2 0 0 0 -0.6659 7.7813 -0.7512 H 0 0 0 0 0 0 -5.3015 13.0822 -0.5389 N 0 3 0 0 0 0 -6.1510 13.5691 -0.2619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 51 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 53 1 0 0 0 24 47 1 0 0 0 24 53 2 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC03855391 > 51_S_16_17_18_52 > 125.524 > 7.69914e-05 > 1 > 51_S_16_17_18_52 > 51_S_16_17_18_52 > ZINC03855391-1927 $$$$ ZINC03855432 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.0188 2.1712 0.2229 C 0 0 0 0 0 0 0.5757 0.8540 0.7245 C 0 0 0 0 0 0 -0.4808 -0.0854 0.8672 O 0 0 0 0 0 0 -0.1705 -1.3769 1.2532 C 0 0 0 0 0 0 1.1398 -1.7805 1.6183 C 0 0 0 0 0 0 1.3966 -3.0966 2.0446 C 0 0 0 0 0 0 0.3488 -4.0294 2.1173 C 0 0 0 0 0 0 -0.9547 -3.6452 1.7574 C 0 0 0 0 0 0 -1.2235 -2.3308 1.3171 C 0 0 0 0 0 0 -2.4944 -2.0078 0.9746 N 0 0 0 0 0 0 -3.6125 -2.2287 1.8855 C 0 0 0 0 0 0 -4.3411 -0.9060 2.1769 C 0 0 0 0 0 0 -3.5593 0.0075 0.0192 C 0 0 0 0 0 0 -2.8269 -1.3139 -0.2672 C 0 0 0 0 0 0 -5.5651 0.9842 1.1029 C 0 0 0 0 0 0 -6.9179 0.6273 1.6670 C 0 0 0 0 0 0 -7.6061 1.2072 2.7000 C 0 0 0 0 0 0 -8.7674 0.4867 2.8536 N 0 0 0 0 0 0 -9.4957 0.6681 3.5377 H 0 0 0 0 0 0 -8.8620 -0.5297 1.9767 N 0 0 0 0 0 0 -7.7748 -0.4319 1.2375 C 0 0 0 0 0 0 -7.5078 -1.3999 0.1766 C 0 0 0 0 0 0 -7.2124 -0.9590 -1.1316 C 0 0 0 0 0 0 -6.8624 -1.8880 -2.1308 C 0 0 0 0 0 0 -6.8077 -3.2615 -1.8257 C 0 0 0 0 0 0 -7.1155 -3.7074 -0.5260 C 0 0 0 0 0 0 -7.4672 -2.7782 0.4722 C 0 0 0 0 0 0 -0.5096 2.0379 -0.7412 H 0 0 0 0 0 0 -0.7502 2.5657 0.9279 H 0 0 0 0 0 0 0.7609 2.9232 0.0972 H 0 0 0 0 0 0 1.0729 1.0184 1.6818 H 0 0 0 0 0 0 1.3170 0.4922 0.0098 H 0 0 0 0 0 0 1.9744 -1.0972 1.5897 H 0 0 0 0 0 0 2.4003 -3.3899 2.3197 H 0 0 0 0 0 0 0.5459 -5.0407 2.4439 H 0 0 0 0 0 0 -1.7457 -4.3791 1.8049 H 0 0 0 0 0 0 -4.2955 -2.9553 1.4410 H 0 0 0 0 0 0 -3.2649 -2.6664 2.8238 H 0 0 0 0 0 0 -3.6948 -0.2503 2.7634 H 0 0 0 0 0 0 -5.2197 -1.1134 2.7895 H 0 0 0 0 0 0 -2.8803 0.7235 0.4848 H 0 0 0 0 0 0 -3.8842 0.4473 -0.9249 H 0 0 0 0 0 0 -1.9316 -1.1316 -0.8651 H 0 0 0 0 0 0 -3.4556 -1.9708 -0.8712 H 0 0 0 0 0 0 -5.0375 1.6917 1.7450 H 0 0 0 0 0 0 -5.6938 1.4901 0.1447 H 0 0 0 0 0 0 -7.3743 2.0514 3.3360 H 0 0 0 0 0 0 -7.2762 0.0914 -1.3787 H 0 0 0 0 0 0 -6.6565 -1.5540 -3.1388 H 0 0 0 0 0 0 -6.5551 -3.9782 -2.5956 H 0 0 0 0 0 0 -7.0970 -4.7648 -0.2997 H 0 0 0 0 0 0 -7.7132 -3.1231 1.4677 H 0 0 0 0 0 0 -4.7236 -0.2256 0.9103 N 0 3 0 0 0 0 -5.2939 -0.8974 0.4122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 53 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 53 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03855432 > 46.3808 > 7.54501e-05 > 1 > ZINC03855432-1928 $$$$ ZINC03855432 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.0796 2.2089 0.1141 C 0 0 0 0 0 0 0.5931 0.9657 0.6989 C 0 0 0 0 0 0 -0.4006 -0.0331 0.8835 O 0 0 0 0 0 0 -0.0134 -1.2722 1.3610 C 0 0 0 0 0 0 1.3166 -1.5662 1.7580 C 0 0 0 0 0 0 1.6516 -2.8304 2.2771 C 0 0 0 0 0 0 0.6633 -3.8195 2.4121 C 0 0 0 0 0 0 -0.6587 -3.5441 2.0214 C 0 0 0 0 0 0 -1.0054 -2.2835 1.4881 C 0 0 0 0 0 0 -2.2916 -2.0661 1.1197 N 0 0 0 0 0 0 -3.3968 -2.2792 2.0480 C 0 0 0 0 0 0 -4.2025 -0.9831 2.2387 C 0 0 0 0 0 0 -3.4661 -0.1894 0.0190 C 0 0 0 0 0 0 -2.6565 -1.4833 -0.1690 C 0 0 0 0 0 0 -5.5018 0.7699 1.0436 C 0 0 0 0 0 0 -6.8308 0.3924 1.6393 C 0 0 0 0 0 0 -7.4236 0.8993 2.8348 C 0 0 0 0 0 0 -8.5812 0.3251 3.1072 N 0 0 0 0 0 0 -9.6251 -1.0975 2.0261 H 0 0 0 0 0 0 -8.7821 -0.5361 2.0929 N 0 0 0 0 0 0 -7.7470 -0.5211 1.1897 C 0 0 0 0 0 0 -7.7266 -1.3948 0.0266 C 0 0 0 0 0 0 -7.5033 -0.8634 -1.2618 C 0 0 0 0 0 0 -7.4362 -1.7135 -2.3827 C 0 0 0 0 0 0 -7.5910 -3.1032 -2.2215 C 0 0 0 0 0 0 -7.8202 -3.6404 -0.9408 C 0 0 0 0 0 0 -7.8893 -2.7884 0.1785 C 0 0 0 0 0 0 -0.5452 1.9880 -0.8463 H 0 0 0 0 0 0 -0.8464 2.5935 0.7862 H 0 0 0 0 0 0 0.6505 3.0031 -0.0460 H 0 0 0 0 0 0 1.0632 1.2182 1.6508 H 0 0 0 0 0 0 1.3680 0.6141 0.0155 H 0 0 0 0 0 0 2.1074 -0.8359 1.6839 H 0 0 0 0 0 0 2.6694 -3.0400 2.5759 H 0 0 0 0 0 0 0.9205 -4.7908 2.8107 H 0 0 0 0 0 0 -1.4027 -4.3209 2.1187 H 0 0 0 0 0 0 -4.0343 -3.0779 1.6647 H 0 0 0 0 0 0 -3.0252 -2.6205 3.0167 H 0 0 0 0 0 0 -3.5964 -0.2507 2.7756 H 0 0 0 0 0 0 -5.0695 -1.1939 2.8667 H 0 0 0 0 0 0 -2.8302 0.5964 0.4295 H 0 0 0 0 0 0 -3.8111 0.1615 -0.9549 H 0 0 0 0 0 0 -1.7691 -1.2915 -0.7757 H 0 0 0 0 0 0 -3.2403 -2.2176 -0.7266 H 0 0 0 0 0 0 -5.0017 1.5368 1.6382 H 0 0 0 0 0 0 -5.6532 1.2122 0.0578 H 0 0 0 0 0 0 -7.0448 1.6465 3.5187 H 0 0 0 0 0 0 -7.4082 0.2040 -1.4019 H 0 0 0 0 0 0 -7.2834 -1.3018 -3.3711 H 0 0 0 0 0 0 -7.5509 -3.7569 -3.0827 H 0 0 0 0 0 0 -7.9519 -4.7073 -0.8206 H 0 0 0 0 0 0 -8.0652 -3.2144 1.1568 H 0 0 0 0 0 0 -4.6195 -0.4173 0.9265 N 0 3 0 0 0 0 -5.1650 -1.1410 0.4813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 53 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 21 2 0 0 0 17 47 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03855432 > 46.5369 > 6.55538e-05 > 1 > ZINC03855432-1929 $$$$ ZINC03855478 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.7906 -2.2758 -2.2208 C 0 0 0 0 0 0 7.4050 -2.5237 -1.8632 N 0 0 0 0 0 0 6.3448 -1.6350 -2.0013 C 0 0 0 0 0 0 5.2411 -2.2552 -1.5015 C 0 0 0 0 0 0 5.5744 -3.5202 -1.0618 N 0 0 0 0 0 0 6.8780 -3.6522 -1.3277 C 0 0 0 0 0 0 7.6140 -4.8647 -0.9913 C 0 0 0 0 0 0 7.6054 -5.5650 0.1874 C 0 0 0 0 0 0 8.4362 -6.7245 0.1525 C 0 0 0 0 0 0 9.0558 -6.8979 -1.0582 C 0 0 0 0 0 0 8.6225 -5.6421 -2.1873 S 0 0 0 0 0 0 3.8782 -1.6435 -1.4442 C 0 0 0 0 0 0 4.8972 0.2259 -2.7657 C 0 0 0 0 0 0 6.3545 -0.2424 -2.5246 C 0 0 0 0 0 0 2.6897 0.5390 -1.6334 C 0 0 0 0 0 0 2.2018 0.7190 -0.1851 C 0 0 2 0 0 0 1.9031 -0.2407 0.2413 H 0 0 0 0 0 0 1.0106 1.6550 -0.1076 C 0 0 0 0 0 0 -0.2975 1.1333 -0.0218 C 0 0 0 0 0 0 -1.4075 1.9988 0.0415 C 0 0 0 0 0 0 -1.2247 3.4033 0.0193 C 0 0 0 0 0 0 0.0840 3.9158 -0.0660 C 0 0 0 0 0 0 1.1953 3.0543 -0.1281 C 0 0 0 0 0 0 -2.2483 4.3218 0.0749 O 0 0 0 0 0 0 -3.5795 3.8419 0.1995 C 0 0 0 0 0 0 3.3155 1.1860 0.5510 O 0 0 0 0 0 0 9.4540 -2.7421 -1.4911 H 0 0 0 0 0 0 8.9963 -2.6951 -3.2060 H 0 0 0 0 0 0 8.9978 -1.2063 -2.2369 H 0 0 0 0 0 0 7.0347 -5.2846 1.0606 H 0 0 0 0 0 0 8.5436 -7.3835 1.0028 H 0 0 0 0 0 0 9.7293 -7.6891 -1.3596 H 0 0 0 0 0 0 3.4078 -1.8713 -0.4873 H 0 0 0 0 0 0 3.2480 -2.0766 -2.2225 H 0 0 0 0 0 0 4.5152 -0.2179 -3.6873 H 0 0 0 0 0 0 4.8962 1.3068 -2.9161 H 0 0 0 0 0 0 6.8477 0.4105 -1.8027 H 0 0 0 0 0 0 6.9321 -0.1816 -3.4486 H 0 0 0 0 0 0 1.9486 0.0223 -2.2459 H 0 0 0 0 0 0 2.8137 1.5303 -2.0735 H 0 0 0 0 0 0 -0.4687 0.0665 0.0005 H 0 0 0 0 0 0 -2.3932 1.5628 0.1085 H 0 0 0 0 0 0 0.2303 4.9869 -0.0807 H 0 0 0 0 0 0 2.1858 3.4824 -0.1904 H 0 0 0 0 0 0 -3.8669 3.2346 -0.6597 H 0 0 0 0 0 0 -3.7108 3.2614 1.1138 H 0 0 0 0 0 0 -4.2641 4.6889 0.2470 H 0 0 0 0 0 0 3.0029 1.4675 1.4064 H 0 0 0 0 0 0 3.9929 -0.1667 -1.6376 N 0 3 1 0 0 0 4.4231 0.1882 -0.7870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 49 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03855478 > 16_S_26_15_18_17 > 49_R_15_12_13_50 > 22.2284 > 8.33172e-05 > 1 > 16_S_26_15_18_17 > 49_R_15_12_13_50 > 16_S_26_15_18_17 > 49_R_15_12_13_50 > ZINC03855478-1930 $$$$ ZINC03855478 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 8.7650 -2.3122 -2.0696 C 0 0 0 0 0 0 7.3482 -2.5423 -1.7498 N 0 0 0 0 0 0 6.2880 -1.6733 -1.8465 C 0 0 0 0 0 0 5.1708 -2.3428 -1.4176 C 0 0 0 0 0 0 6.8788 -3.7144 -1.3032 C 0 0 0 0 0 0 7.6612 -4.9128 -1.0542 C 0 0 0 0 0 0 8.4854 -5.2129 0.0004 C 0 0 0 0 0 0 9.0928 -6.4974 -0.1258 C 0 0 0 0 0 0 8.7253 -7.1485 -1.2749 C 0 0 0 0 0 0 7.6288 -6.1947 -2.2357 S 0 0 0 0 0 0 3.7956 -1.7488 -1.3598 C 0 0 0 0 0 0 4.8469 0.2040 -2.5814 C 0 0 0 0 0 0 6.3066 -0.2479 -2.2873 C 0 0 0 0 0 0 2.5468 0.4120 -1.5974 C 0 0 0 0 0 0 2.0221 0.6147 -0.1636 C 0 0 2 0 0 0 1.6448 -0.3262 0.2431 H 0 0 0 0 0 0 0.8972 1.6287 -0.1154 C 0 0 0 0 0 0 -0.4467 1.1987 -0.0923 C 0 0 0 0 0 0 -1.4954 2.1393 -0.0580 C 0 0 0 0 0 0 -1.2142 3.5272 -0.0472 C 0 0 0 0 0 0 0.1291 3.9478 -0.0693 C 0 0 0 0 0 0 1.1796 3.0120 -0.1016 C 0 0 0 0 0 0 -2.1711 4.5152 -0.0174 O 0 0 0 0 0 0 -3.5375 4.1328 0.0610 C 0 0 0 0 0 0 3.1483 0.9916 0.6096 O 0 0 0 0 0 0 9.3737 -2.4901 -1.1811 H 0 0 0 0 0 0 9.0767 -3.0007 -2.8576 H 0 0 0 0 0 0 8.9246 -1.2884 -2.4073 H 0 0 0 0 0 0 8.6807 -4.5701 0.8473 H 0 0 0 0 0 0 9.7733 -6.8941 0.6166 H 0 0 0 0 0 0 9.0431 -8.1268 -1.6184 H 0 0 0 0 0 0 3.3281 -1.9980 -0.4056 H 0 0 0 0 0 0 3.1896 -2.1921 -2.1525 H 0 0 0 0 0 0 4.5323 -0.1839 -3.5537 H 0 0 0 0 0 0 4.8347 1.2932 -2.6744 H 0 0 0 0 0 0 6.7613 0.3616 -1.5026 H 0 0 0 0 0 0 6.9334 -0.1351 -3.1756 H 0 0 0 0 0 0 1.8292 -0.1278 -2.2188 H 0 0 0 0 0 0 2.6618 1.3975 -2.0540 H 0 0 0 0 0 0 -0.6978 0.1477 -0.0948 H 0 0 0 0 0 0 -2.5125 1.7755 -0.0384 H 0 0 0 0 0 0 0.3469 5.0071 -0.0568 H 0 0 0 0 0 0 2.1964 3.3774 -0.1134 H 0 0 0 0 0 0 -3.8426 3.5592 -0.8151 H 0 0 0 0 0 0 -3.7392 3.5524 0.9624 H 0 0 0 0 0 0 -4.1594 5.0273 0.1006 H 0 0 0 0 0 0 2.8197 1.3651 1.4274 H 0 0 0 0 0 0 3.8707 -0.2599 -1.5356 N 0 3 1 0 0 0 4.1847 0.1266 -0.6423 H 0 0 0 0 0 0 5.5678 -3.6181 -1.0833 N 0 3 0 0 0 0 5.0040 -4.3886 -0.7379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 11 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 50 2 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 48 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03855478 > 15_S_25_14_17_16 > 48_R_14_11_12_49 > 103.368 > 5.72574e-05 > 1 > 15_S_25_14_17_16 > 48_R_14_11_12_49 > 15_S_25_14_17_16 > 48_R_14_11_12_49 > ZINC03855478-1931 $$$$ ZINC03855595 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.6472 0.7104 -3.2867 C 0 0 0 0 0 0 -0.4155 1.4797 -2.6630 N 0 0 0 0 0 0 -0.6985 1.5673 -1.3042 C 0 0 0 0 0 0 -1.7905 2.3759 -1.1762 C 0 0 0 0 0 0 -2.2102 2.8053 -2.4197 N 0 0 0 0 0 0 -1.3519 2.2425 -3.2745 C 0 0 0 0 0 0 -1.4277 2.4183 -4.7634 C 0 0 0 0 0 0 -1.8636 1.1563 -5.4903 C 0 0 0 0 0 0 -1.0071 0.5406 -6.4289 C 0 0 0 0 0 0 -1.4146 -0.6305 -7.0966 C 0 0 0 0 0 0 -2.6801 -1.1887 -6.8331 C 0 0 0 0 0 0 -3.5402 -0.5744 -5.9029 C 0 0 0 0 0 0 -3.1335 0.5962 -5.2338 C 0 0 0 0 0 0 -2.4386 2.7151 0.1286 C 0 0 0 0 0 0 -0.5469 1.4699 1.1719 C 0 0 0 0 0 0 -0.0241 0.8826 -0.1637 C 0 0 0 0 0 0 -2.7094 1.7757 2.4462 C 0 0 0 0 0 0 -2.5706 3.1353 3.1723 C 0 0 1 0 0 0 -2.9970 3.9396 2.5705 H 0 0 0 0 0 0 -3.3172 3.1118 4.4935 C 0 0 0 0 0 0 -2.7344 2.5323 5.6420 C 0 0 0 0 0 0 -3.4374 2.5044 6.8625 C 0 0 0 0 0 0 -4.7385 3.0565 6.9528 C 0 0 0 0 0 0 -5.3125 3.6324 5.8031 C 0 0 0 0 0 0 -4.6124 3.6632 4.5823 C 0 0 0 0 0 0 -5.4988 3.0722 8.1001 O 0 0 0 0 0 0 -4.9359 2.5373 9.2897 C 0 0 0 0 0 0 -1.2034 3.4184 3.3590 O 0 0 0 0 0 0 0.2232 -0.1612 -3.7869 H 0 0 0 0 0 0 1.1704 1.3218 -4.0223 H 0 0 0 0 0 0 1.3695 0.3726 -2.5446 H 0 0 0 0 0 0 -2.1393 3.2131 -4.9906 H 0 0 0 0 0 0 -0.4607 2.7603 -5.1324 H 0 0 0 0 0 0 -0.0355 0.9611 -6.6460 H 0 0 0 0 0 0 -0.7592 -1.0990 -7.8172 H 0 0 0 0 0 0 -2.9939 -2.0841 -7.3509 H 0 0 0 0 0 0 -4.5147 -0.9991 -5.7087 H 0 0 0 0 0 0 -3.8005 1.0661 -4.5247 H 0 0 0 0 0 0 -2.1198 3.7084 0.4468 H 0 0 0 0 0 0 -3.5243 2.7362 0.0226 H 0 0 0 0 0 0 -0.2631 0.8160 1.9981 H 0 0 0 0 0 0 -0.0518 2.4262 1.3479 H 0 0 0 0 0 0 -0.2261 -0.1885 -0.2148 H 0 0 0 0 0 0 1.0589 1.0004 -0.2274 H 0 0 0 0 0 0 -3.7710 1.5736 2.2922 H 0 0 0 0 0 0 -2.3504 0.9713 3.0907 H 0 0 0 0 0 0 -1.7422 2.1053 5.5999 H 0 0 0 0 0 0 -2.9578 2.0543 7.7190 H 0 0 0 0 0 0 -6.3042 4.0583 5.8672 H 0 0 0 0 0 0 -5.0851 4.1185 3.7238 H 0 0 0 0 0 0 -4.7121 1.4751 9.1826 H 0 0 0 0 0 0 -4.0295 3.0714 9.5779 H 0 0 0 0 0 0 -5.6521 2.6416 10.1048 H 0 0 0 0 0 0 -1.1355 4.1673 3.9423 H 0 0 0 0 0 0 -2.0305 1.6816 1.1232 N 0 3 1 0 0 0 -2.3739 0.8241 0.7162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 55 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03855595 > 18_R_28_17_20_19 > 55_R_17_14_15_56 > 29.3421 > 5.31058e-05 > 1 > 18_R_28_17_20_19 > 55_R_17_14_15_56 > 18_R_28_17_20_19 > 55_R_17_14_15_56 > ZINC03855595-1932 $$$$ ZINC03855595 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.8245 1.5541 -2.9349 C 0 0 0 0 0 0 0.4415 1.4603 -2.4445 N 0 0 0 0 0 0 -0.0016 1.5513 -1.1476 C 0 0 0 0 0 0 -1.3561 1.3884 -1.1777 C 0 0 0 0 0 0 -0.6045 1.2732 -3.2707 C 0 0 0 0 0 0 -0.5957 1.1366 -4.7669 C 0 0 0 0 0 0 -1.9960 0.9547 -5.3241 C 0 0 0 0 0 0 -2.5364 -0.3412 -5.4738 C 0 0 0 0 0 0 -3.8499 -0.5063 -5.9534 C 0 0 0 0 0 0 -4.6259 0.6202 -6.2861 C 0 0 0 0 0 0 -4.0871 1.9132 -6.1461 C 0 0 0 0 0 0 -2.7739 2.0820 -5.6669 C 0 0 0 0 0 0 -2.2467 1.4125 0.0278 C 0 0 0 0 0 0 -0.1646 2.1312 1.2533 C 0 0 0 0 0 0 0.8028 1.7497 0.0950 C 0 0 0 0 0 0 -2.1777 1.3368 2.5553 C 0 0 0 0 0 0 -3.1490 2.5326 2.7096 C 0 0 1 0 0 0 -3.9801 2.4460 2.0070 H 0 0 0 0 0 0 -3.7456 2.5626 4.1030 C 0 0 0 0 0 0 -3.0487 3.1615 5.1763 C 0 0 0 0 0 0 -3.6061 3.1740 6.4702 C 0 0 0 0 0 0 -4.8711 2.5851 6.7111 C 0 0 0 0 0 0 -5.5589 1.9905 5.6363 C 0 0 0 0 0 0 -5.0068 1.9775 4.3418 C 0 0 0 0 0 0 -5.4910 2.5472 7.9389 O 0 0 0 0 0 0 -4.8571 3.1871 9.0379 C 0 0 0 0 0 0 -2.4561 3.7197 2.4015 O 0 0 0 0 0 0 2.0570 0.6849 -3.5531 H 0 0 0 0 0 0 1.9396 2.4609 -3.5317 H 0 0 0 0 0 0 2.5279 1.5855 -2.1026 H 0 0 0 0 0 0 -0.1285 2.0318 -5.1809 H 0 0 0 0 0 0 0.0345 0.2828 -5.0211 H 0 0 0 0 0 0 -1.9489 -1.2189 -5.2407 H 0 0 0 0 0 0 -4.2609 -1.4981 -6.0870 H 0 0 0 0 0 0 -5.6284 0.4912 -6.6720 H 0 0 0 0 0 0 -4.6797 2.7737 -6.4270 H 0 0 0 0 0 0 -2.3705 3.0821 -5.5831 H 0 0 0 0 0 0 -2.7929 2.3570 0.0175 H 0 0 0 0 0 0 -2.9765 0.6028 -0.0300 H 0 0 0 0 0 0 0.3703 2.0710 2.2043 H 0 0 0 0 0 0 -0.4324 3.1829 1.1338 H 0 0 0 0 0 0 1.3553 0.8338 0.3164 H 0 0 0 0 0 0 1.5462 2.5359 -0.0602 H 0 0 0 0 0 0 -2.7541 0.4147 2.6545 H 0 0 0 0 0 0 -1.4756 1.3244 3.3916 H 0 0 0 0 0 0 -2.0821 3.6206 5.0257 H 0 0 0 0 0 0 -3.0471 3.6425 7.2671 H 0 0 0 0 0 0 -6.5273 1.5440 5.8168 H 0 0 0 0 0 0 -5.5730 1.5163 3.5456 H 0 0 0 0 0 0 -3.8945 2.7280 9.2664 H 0 0 0 0 0 0 -4.7155 4.2528 8.8528 H 0 0 0 0 0 0 -5.4861 3.0885 9.9228 H 0 0 0 0 0 0 -2.9766 4.4491 2.7330 H 0 0 0 0 0 0 -1.4118 1.2820 1.2707 N 0 3 1 0 0 0 -1.0642 0.3327 1.2610 H 0 0 0 0 0 0 -1.6990 1.2287 -2.4968 N 0 3 0 0 0 0 -2.6290 1.1024 -2.8918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 13 1 0 0 0 4 56 1 0 0 0 5 6 1 0 0 0 5 56 2 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 54 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC03855595 > 17_R_27_16_19_18 > 54_R_16_13_14_55 > 110.525 > 4.92593e-05 > 1 > 17_R_27_16_19_18 > 54_R_16_13_14_55 > 17_R_27_16_19_18 > 54_R_16_13_14_55 > ZINC03855595-1933 $$$$ ZINC03855596 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.6025 -1.0871 1.9184 C 0 0 0 0 0 0 -2.5019 0.0046 2.2488 N 0 0 0 0 0 0 -3.0667 0.2738 3.4904 C 0 0 0 0 0 0 -3.8434 1.3845 3.3445 C 0 0 0 0 0 0 -3.7789 1.8379 2.0410 N 0 0 0 0 0 0 -2.9548 0.9826 1.4299 C 0 0 0 0 0 0 -2.5642 1.0954 -0.0155 C 0 0 0 0 0 0 -1.0935 1.4258 -0.2140 C 0 0 0 0 0 0 -0.2557 0.5479 -0.9357 C 0 0 0 0 0 0 1.1071 0.8562 -1.1128 C 0 0 0 0 0 0 1.6375 2.0439 -0.5737 C 0 0 0 0 0 0 0.8043 2.9255 0.1412 C 0 0 0 0 0 0 -0.5584 2.6181 0.3196 C 0 0 0 0 0 0 -4.6333 2.0151 4.4466 C 0 0 0 0 0 0 -3.4649 0.3737 5.9348 C 0 0 0 0 0 0 -2.9252 -0.4837 4.7629 C 0 0 0 0 0 0 -5.4936 1.5886 6.7465 C 0 0 0 0 0 0 -7.0065 1.5323 6.4727 C 0 0 2 0 0 0 -7.2855 2.2611 5.7090 H 0 0 0 0 0 0 -7.8123 1.8377 7.7211 C 0 0 0 0 0 0 -8.0886 0.8272 8.6683 C 0 0 0 0 0 0 -8.8296 1.1217 9.8298 C 0 0 0 0 0 0 -9.3057 2.4353 10.0625 C 0 0 0 0 0 0 -9.0252 3.4367 9.1132 C 0 0 0 0 0 0 -8.2862 3.1459 7.9509 C 0 0 0 0 0 0 -10.0341 2.8142 11.1672 O 0 0 0 0 0 0 -10.3699 1.8219 12.1268 C 0 0 0 0 0 0 -7.2666 0.2444 5.9490 O 0 0 0 0 0 0 -0.5814 -0.7103 1.8459 H 0 0 0 0 0 0 -1.6403 -1.8633 2.6820 H 0 0 0 0 0 0 -1.8846 -1.5310 0.9635 H 0 0 0 0 0 0 -3.1611 1.8789 -0.4839 H 0 0 0 0 0 0 -2.8221 0.1678 -0.5266 H 0 0 0 0 0 0 -0.6497 -0.3645 -1.3601 H 0 0 0 0 0 0 1.7466 0.1846 -1.6679 H 0 0 0 0 0 0 2.6823 2.2819 -0.7148 H 0 0 0 0 0 0 1.2111 3.8403 0.5478 H 0 0 0 0 0 0 -1.1932 3.3013 0.8662 H 0 0 0 0 0 0 -4.1357 2.9270 4.7802 H 0 0 0 0 0 0 -5.6187 2.3035 4.0799 H 0 0 0 0 0 0 -3.5806 -0.2645 6.8125 H 0 0 0 0 0 0 -2.7322 1.1388 6.1994 H 0 0 0 0 0 0 -3.4819 -1.4193 4.6892 H 0 0 0 0 0 0 -1.8819 -0.7519 4.9380 H 0 0 0 0 0 0 -5.2868 0.9723 7.6234 H 0 0 0 0 0 0 -5.1683 2.5996 6.9987 H 0 0 0 0 0 0 -7.7372 -0.1835 8.5159 H 0 0 0 0 0 0 -9.0221 0.3228 10.5303 H 0 0 0 0 0 0 -9.3886 4.4406 9.2843 H 0 0 0 0 0 0 -8.0954 3.9404 7.2438 H 0 0 0 0 0 0 -9.4782 1.3894 12.5823 H 0 0 0 0 0 0 -10.9582 2.2770 12.9237 H 0 0 0 0 0 0 -10.9732 1.0275 11.6854 H 0 0 0 0 0 0 -8.2122 0.1303 5.9119 H 0 0 0 0 0 0 -4.7534 1.0504 5.5808 N 0 3 1 0 0 0 -5.3815 0.3206 5.2536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 55 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03855596 > 18_S_28_17_20_19 > 55_R_17_14_15_56 > 23.9418 > 8.8094e-05 > 1 > 18_S_28_17_20_19 > 55_R_17_14_15_56 > 18_S_28_17_20_19 > 55_R_17_14_15_56 > ZINC03855596-1934 $$$$ ZINC03855596 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.4028 -2.3693 1.5735 C 0 0 0 0 0 0 -2.5829 -1.0616 2.2214 N 0 0 0 0 0 0 -3.2134 -0.7888 3.4109 C 0 0 0 0 0 0 -3.1487 0.5610 3.5954 C 0 0 0 0 0 0 -2.1148 0.0796 1.6827 C 0 0 0 0 0 0 -1.3533 0.2594 0.4001 C 0 0 0 0 0 0 -0.9873 1.7131 0.1612 C 0 0 0 0 0 0 0.2224 2.2322 0.6718 C 0 0 0 0 0 0 0.5420 3.5905 0.4836 C 0 0 0 0 0 0 -0.3432 4.4327 -0.2157 C 0 0 0 0 0 0 -1.5461 3.9164 -0.7334 C 0 0 0 0 0 0 -1.8689 2.5586 -0.5470 C 0 0 0 0 0 0 -3.7225 1.2926 4.7703 C 0 0 0 0 0 0 -4.1321 -1.0253 5.7005 C 0 0 0 0 0 0 -3.8948 -1.7393 4.3376 C 0 0 0 0 0 0 -5.1685 0.9830 6.7926 C 0 0 0 0 0 0 -6.3648 1.8862 6.4418 C 0 0 2 0 0 0 -6.0210 2.8214 5.9944 H 0 0 0 0 0 0 -7.1829 2.2345 7.6689 C 0 0 0 0 0 0 -8.2014 1.3712 8.1309 C 0 0 0 0 0 0 -8.9478 1.7002 9.2797 C 0 0 0 0 0 0 -8.6852 2.8992 9.9859 C 0 0 0 0 0 0 -7.6682 3.7533 9.5188 C 0 0 0 0 0 0 -6.9215 3.4297 8.3706 C 0 0 0 0 0 0 -9.3592 3.3003 11.1163 O 0 0 0 0 0 0 -10.4325 2.4965 11.5864 C 0 0 0 0 0 0 -7.0995 1.1868 5.4525 O 0 0 0 0 0 0 -1.3437 -2.6338 1.5727 H 0 0 0 0 0 0 -2.9618 -3.1419 2.1018 H 0 0 0 0 0 0 -2.7630 -2.3240 0.5440 H 0 0 0 0 0 0 -1.9740 -0.1205 -0.4130 H 0 0 0 0 0 0 -0.4571 -0.3610 0.4543 H 0 0 0 0 0 0 0.9230 1.5961 1.1958 H 0 0 0 0 0 0 1.4763 3.9876 0.8574 H 0 0 0 0 0 0 -0.0877 5.4719 -0.3756 H 0 0 0 0 0 0 -2.2103 4.5630 -1.2914 H 0 0 0 0 0 0 -2.7887 2.1754 -0.9676 H 0 0 0 0 0 0 -2.9018 1.6337 5.4044 H 0 0 0 0 0 0 -4.2636 2.1748 4.4238 H 0 0 0 0 0 0 -4.8299 -1.6265 6.2893 H 0 0 0 0 0 0 -3.1992 -1.0044 6.2697 H 0 0 0 0 0 0 -4.8375 -2.0601 3.8879 H 0 0 0 0 0 0 -3.2875 -2.6381 4.4709 H 0 0 0 0 0 0 -5.5309 0.1900 7.4504 H 0 0 0 0 0 0 -4.4064 1.5226 7.3587 H 0 0 0 0 0 0 -8.4279 0.4486 7.6158 H 0 0 0 0 0 0 -9.7206 1.0188 9.6043 H 0 0 0 0 0 0 -7.4684 4.6718 10.0539 H 0 0 0 0 0 0 -6.1551 4.1177 8.0438 H 0 0 0 0 0 0 -10.0891 1.5038 11.8800 H 0 0 0 0 0 0 -10.8736 2.9648 12.4665 H 0 0 0 0 0 0 -11.2188 2.4010 10.8363 H 0 0 0 0 0 0 -7.9571 1.6060 5.3855 H 0 0 0 0 0 0 -4.6339 0.3838 5.5427 N 0 3 1 0 0 0 -5.5105 0.3319 5.0193 H 0 0 0 0 0 0 -2.4610 1.0674 2.5213 N 0 3 0 0 0 0 -2.2172 2.0381 2.3344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 13 1 0 0 0 4 56 1 0 0 0 5 6 1 0 0 0 5 56 2 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 54 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC03855596 > 17_S_27_16_19_18 > 54_R_16_13_14_55 > 105.03 > 9.06685e-05 > 1 > 17_S_27_16_19_18 > 54_R_16_13_14_55 > 17_S_27_16_19_18 > 54_R_16_13_14_55 > ZINC03855596-1935 $$$$ ZINC03855947 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0971 0.6979 -1.3505 C 0 0 0 0 0 0 0.5794 1.9602 -0.6911 C 0 0 0 0 0 0 -0.3500 2.7792 -1.3607 C 0 0 0 0 0 0 -0.8357 3.9504 -0.7474 C 0 0 0 0 0 0 -0.3987 4.3154 0.5503 C 0 0 0 0 0 0 0.5368 3.4871 1.2120 C 0 0 0 0 0 0 1.0209 2.3165 0.5976 C 0 0 0 0 0 0 -0.8714 5.5500 1.2350 C 0 0 0 0 0 0 -0.3954 5.9764 2.2890 O 0 0 0 0 0 0 -1.9549 6.4029 0.5627 C 0 0 1 0 0 0 -2.6523 5.7408 0.0484 H 0 0 0 0 0 0 -2.7252 7.2742 1.5686 C 0 0 0 0 0 0 -1.0971 8.6877 0.5251 C 0 0 0 0 0 0 -1.3036 7.4439 -0.3714 C 0 0 2 0 0 0 -0.3496 7.0639 -0.7381 H 0 0 0 0 0 0 -2.1859 7.7655 -1.5870 C 0 0 0 0 0 0 -3.3973 7.5822 -1.4825 O 0 0 0 0 0 0 -1.5449 8.3388 -2.8040 C 0 0 0 0 0 0 -0.1634 8.6502 -2.8675 C 0 0 0 0 0 0 0.3922 9.1982 -4.0401 C 0 0 0 0 0 0 -0.4206 9.4441 -5.1634 C 0 0 0 0 0 0 -1.7948 9.1431 -5.1079 C 0 0 0 0 0 0 -2.3514 8.5948 -3.9369 C 0 0 0 0 0 0 0.1782 10.0330 -6.4247 C 0 0 0 0 0 0 -2.6317 9.6700 2.2414 C 0 0 0 0 0 0 0.4608 -0.1497 -1.0943 H 0 0 0 0 0 0 1.1112 0.7999 -2.4361 H 0 0 0 0 0 0 2.1129 0.4742 -1.0228 H 0 0 0 0 0 0 -0.6935 2.5085 -2.3498 H 0 0 0 0 0 0 -1.5414 4.5457 -1.3059 H 0 0 0 0 0 0 0.8922 3.7400 2.2019 H 0 0 0 0 0 0 1.7325 1.6921 1.1204 H 0 0 0 0 0 0 -3.6963 7.5468 1.1506 H 0 0 0 0 0 0 -2.9195 6.7649 2.5151 H 0 0 0 0 0 0 -0.0440 8.8003 0.7880 H 0 0 0 0 0 0 -1.3918 9.6087 0.0155 H 0 0 0 0 0 0 0.5046 8.4826 -2.0376 H 0 0 0 0 0 0 1.4480 9.4291 -4.0788 H 0 0 0 0 0 0 -2.4277 9.3298 -5.9648 H 0 0 0 0 0 0 -3.4096 8.3700 -3.9207 H 0 0 0 0 0 0 0.1157 11.1212 -6.4007 H 0 0 0 0 0 0 1.2265 9.7517 -6.5300 H 0 0 0 0 0 0 -0.3521 9.6795 -7.3098 H 0 0 0 0 0 0 -3.3754 9.9933 1.5105 H 0 0 0 0 0 0 -3.1496 9.4535 3.1772 H 0 0 0 0 0 0 -1.9512 10.5033 2.4242 H 0 0 0 0 0 0 -1.8892 8.4796 1.7661 N 0 3 0 0 0 0 -1.2212 8.2222 2.4868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03855947 > 10_R_8_12_14_11 > 14_R_16_13_10_15 > 31.9007 > 6.5843e-05 > 1 > 10_R_8_12_14_11 > 14_R_16_13_10_15 > 10_R_8_12_14_11 > 14_R_16_13_10_15 > ZINC03855947-1936 $$$$ ZINC03855959 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.2170 5.5466 -0.9861 C 0 0 0 0 0 0 0.2980 4.2011 -0.5451 O 0 0 0 0 0 0 1.4190 3.4974 -0.7522 C 0 0 0 0 0 0 2.4202 3.9485 -1.3164 O 0 0 0 0 0 0 1.3389 2.0927 -0.2405 C 0 0 0 0 0 0 0.0624 1.4842 -0.1605 C 0 0 0 0 0 0 -0.0782 0.1462 0.2416 C 0 0 0 0 0 0 1.0567 -0.6083 0.5709 C 0 0 0 0 0 0 2.3337 -0.0207 0.5244 C 0 0 0 0 0 0 2.4950 1.3339 0.1267 C 0 0 0 0 0 0 3.9044 1.9446 0.0942 C 0 0 0 0 0 0 4.6186 0.6997 -1.9453 C 0 0 0 0 0 0 5.0834 0.8575 -3.4030 C 0 0 0 0 0 0 6.3816 1.6831 -3.5050 C 0 0 0 0 0 0 6.1806 3.0292 -2.7878 C 0 0 0 0 0 0 5.7087 2.8285 -1.3372 C 0 0 0 0 0 0 6.8519 1.8819 -4.9615 C 0 0 0 0 0 0 7.0953 0.5714 -5.6869 C 0 0 0 0 0 0 8.2445 -0.1941 -5.3958 C 0 0 0 0 0 0 8.4680 -1.4155 -6.0602 C 0 0 0 0 0 0 7.5452 -1.8755 -7.0191 C 0 0 0 0 0 0 6.3997 -1.1124 -7.3156 C 0 0 0 0 0 0 6.1749 0.1094 -6.6522 C 0 0 0 0 0 0 3.3892 -0.7861 0.8386 N 0 0 0 0 0 0 -0.7598 5.9609 -0.7361 H 0 0 0 0 0 0 0.9796 6.1613 -0.5061 H 0 0 0 0 0 0 0.3466 5.6111 -2.0673 H 0 0 0 0 0 0 -0.8330 2.0293 -0.4293 H 0 0 0 0 0 0 -1.0594 -0.3059 0.2876 H 0 0 0 0 0 0 0.9251 -1.6396 0.8690 H 0 0 0 0 0 0 3.8631 2.9370 0.5450 H 0 0 0 0 0 0 4.5974 1.3934 0.7301 H 0 0 0 0 0 0 5.3303 0.0890 -1.3865 H 0 0 0 0 0 0 3.6750 0.1529 -1.9440 H 0 0 0 0 0 0 4.2967 1.3257 -3.9971 H 0 0 0 0 0 0 5.2325 -0.1349 -3.8329 H 0 0 0 0 0 0 7.1688 1.1366 -2.9815 H 0 0 0 0 0 0 5.4570 3.6387 -3.3326 H 0 0 0 0 0 0 7.1146 3.5944 -2.7922 H 0 0 0 0 0 0 5.5385 3.8048 -0.8796 H 0 0 0 0 0 0 6.4908 2.3384 -0.7540 H 0 0 0 0 0 0 6.1235 2.4715 -5.5206 H 0 0 0 0 0 0 7.7795 2.4565 -4.9823 H 0 0 0 0 0 0 8.9633 0.1515 -4.6670 H 0 0 0 0 0 0 9.3509 -1.9987 -5.8402 H 0 0 0 0 0 0 7.7200 -2.8103 -7.5327 H 0 0 0 0 0 0 5.6969 -1.4635 -8.0578 H 0 0 0 0 0 0 5.2942 0.6869 -6.8935 H 0 0 0 0 0 0 3.1699 -1.7767 0.8383 H 0 0 0 0 0 0 3.7850 -0.5778 1.7477 H 0 0 0 0 0 0 4.4618 2.0227 -1.2809 N 0 3 0 0 0 0 3.7655 2.5459 -1.8003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03855959 > 20.3234 > 4.90574e-05 > 1 > ZINC03855959-1937 $$$$ ZINC03855967 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.1285 -3.6552 -0.5527 C 0 0 0 0 0 0 3.4726 -3.3991 0.7966 C 0 0 0 0 0 0 2.9380 -2.2820 1.4761 C 0 0 0 0 0 0 2.0638 -1.4386 0.7688 C 0 0 0 0 0 0 1.7264 -1.6897 -0.5527 C 0 0 0 0 0 0 2.2439 -2.7984 -1.2449 C 0 0 0 0 0 0 0.7642 -0.6526 -1.0554 C 0 0 0 0 0 0 1.3546 -0.2131 1.2688 C 0 0 0 0 0 0 -0.1294 1.4172 0.0544 C 0 0 0 0 0 0 -0.7951 1.9054 1.3349 C 0 0 0 0 0 0 -0.3979 3.1439 1.8851 C 0 0 0 0 0 0 -0.9817 3.6142 3.0759 C 0 0 0 0 0 0 -1.9654 2.8482 3.7261 C 0 0 0 0 0 0 -2.3652 1.6113 3.1880 C 0 0 0 0 0 0 -1.7873 1.1303 1.9932 C 0 0 0 0 0 0 -2.1600 -0.0718 1.4957 N 0 0 0 0 0 0 -3.2115 -0.0997 0.4765 C 0 0 0 0 0 0 -3.1294 -1.3709 -0.3833 C 0 0 0 0 0 0 -3.1546 -2.6470 0.4822 C 0 0 0 0 0 0 -2.0751 -2.5465 1.5747 C 0 0 0 0 0 0 -2.2148 -1.2424 2.3758 C 0 0 0 0 0 0 -2.9950 -3.9337 -0.3486 C 0 0 0 0 0 0 -3.9926 -3.9796 -1.3445 O 0 0 0 0 0 0 3.5482 -4.5156 -1.0562 H 0 0 0 0 0 0 4.1513 -4.0667 1.3102 H 0 0 0 0 0 0 3.2001 -2.0908 2.5079 H 0 0 0 0 0 0 1.9813 -2.9982 -2.2749 H 0 0 0 0 0 0 -0.0742 -1.0994 -1.5888 H 0 0 0 0 0 0 1.2902 0.0307 -1.7242 H 0 0 0 0 0 0 2.0636 0.6126 1.3485 H 0 0 0 0 0 0 0.8863 -0.3801 2.2400 H 0 0 0 0 0 0 0.7022 2.0663 -0.2240 H 0 0 0 0 0 0 -0.8626 1.4724 -0.7515 H 0 0 0 0 0 0 0.3525 3.7526 1.4000 H 0 0 0 0 0 0 -0.6804 4.5667 3.4914 H 0 0 0 0 0 0 -2.4184 3.2116 4.6383 H 0 0 0 0 0 0 -3.1278 1.0416 3.7002 H 0 0 0 0 0 0 -4.1841 -0.0565 0.9719 H 0 0 0 0 0 0 -3.1605 0.7858 -0.1594 H 0 0 0 0 0 0 -2.2369 -1.3574 -1.0032 H 0 0 0 0 0 0 -3.9722 -1.3804 -1.0770 H 0 0 0 0 0 0 -4.1269 -2.6904 0.9771 H 0 0 0 0 0 0 -1.0814 -2.6100 1.1306 H 0 0 0 0 0 0 -2.1589 -3.3973 2.2531 H 0 0 0 0 0 0 -1.4316 -1.1858 3.1341 H 0 0 0 0 0 0 -3.1645 -1.2449 2.9154 H 0 0 0 0 0 0 -2.0126 -3.9834 -0.8204 H 0 0 0 0 0 0 -3.0915 -4.8122 0.2921 H 0 0 0 0 0 0 -4.0244 -4.8486 -1.7212 H 0 0 0 0 0 0 0.3419 0.0246 0.2016 N 0 3 0 0 0 0 -0.4918 -0.4597 0.5331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 50 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 50 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03855967 > 22.1163 > 8.66287e-05 > 1 > ZINC03855967-1938 $$$$ ZINC03855989 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.1293 5.5516 -0.5081 C 0 0 0 0 0 0 0.2237 4.1756 -0.1758 O 0 0 0 0 0 0 1.3392 3.4924 -0.4632 C 0 0 0 0 0 0 2.3254 3.9930 -1.0099 O 0 0 0 0 0 0 1.2751 2.0483 -0.0559 C 0 0 0 0 0 0 -0.0082 1.4582 0.0556 C 0 0 0 0 0 0 -0.1638 0.1144 0.4246 C 0 0 0 0 0 0 0.9681 -0.6692 0.6832 C 0 0 0 0 0 0 2.2637 -0.1252 0.5753 C 0 0 0 0 0 0 2.4372 1.2480 0.2104 C 0 0 0 0 0 0 3.8522 1.8624 0.1930 C 0 0 0 0 0 0 4.4116 1.0757 -2.1363 C 0 0 0 0 0 0 4.7248 1.5899 -3.5506 C 0 0 0 0 0 0 6.0446 2.3890 -3.5819 C 0 0 0 0 0 0 5.9898 3.5079 -2.5256 C 0 0 0 0 0 0 5.6377 2.9570 -1.1319 C 0 0 0 0 0 0 6.3741 2.9483 -4.9823 C 0 0 0 0 0 0 6.4458 1.8697 -6.0475 C 0 0 0 0 0 0 7.5526 0.9957 -6.0938 C 0 0 0 0 0 0 7.6166 -0.0135 -7.0740 C 0 0 0 0 0 0 6.5761 -0.1516 -8.0125 C 0 0 0 0 0 0 5.4724 0.7216 -7.9725 C 0 0 0 0 0 0 5.4068 1.7313 -6.9929 C 0 0 0 0 0 0 3.3986 -1.0226 0.8584 N 0 3 0 0 0 0 3.3611 -1.6829 1.8866 O 0 0 0 0 0 0 4.3182 -1.0485 0.0481 O 0 5 0 0 0 0 -0.8423 5.9411 -0.2037 H 0 0 0 0 0 0 0.9014 6.1301 0.0008 H 0 0 0 0 0 0 0.2331 5.7013 -1.5836 H 0 0 0 0 0 0 -0.9060 2.0293 -0.1432 H 0 0 0 0 0 0 -1.1530 -0.3158 0.5096 H 0 0 0 0 0 0 0.8437 -1.7053 0.9697 H 0 0 0 0 0 0 3.8125 2.7752 0.7902 H 0 0 0 0 0 0 4.5868 1.2542 0.7185 H 0 0 0 0 0 0 5.1800 0.3622 -1.8354 H 0 0 0 0 0 0 3.4644 0.5353 -2.1590 H 0 0 0 0 0 0 3.9036 2.2080 -3.9176 H 0 0 0 0 0 0 4.7851 0.7367 -4.2293 H 0 0 0 0 0 0 6.8528 1.7077 -3.3078 H 0 0 0 0 0 0 5.2575 4.2622 -2.8205 H 0 0 0 0 0 0 6.9513 4.0232 -2.4822 H 0 0 0 0 0 0 5.5609 3.7898 -0.4304 H 0 0 0 0 0 0 6.4391 2.3108 -0.7679 H 0 0 0 0 0 0 5.6349 3.6944 -5.2784 H 0 0 0 0 0 0 7.3328 3.4696 -4.9636 H 0 0 0 0 0 0 8.3607 1.0956 -5.3836 H 0 0 0 0 0 0 8.4670 -0.6795 -7.1117 H 0 0 0 0 0 0 6.6286 -0.9229 -8.7680 H 0 0 0 0 0 0 4.6791 0.6189 -8.6994 H 0 0 0 0 0 0 4.5564 2.3975 -6.9780 H 0 0 0 0 0 0 4.3584 2.2022 -1.1669 N 0 3 0 0 0 0 3.6674 2.8606 -1.5181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 51 52 1 0 0 0 M CHG 3 24 1 26 -1 51 1 M END > ZINC03855989 > 36.7966 > 6.567e-05 > 1 > ZINC03855989-1939 $$$$ ZINC03856004 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.2492 1.3161 0.0303 C 0 0 0 0 0 0 -0.4747 1.7533 1.2848 C 0 0 0 0 0 0 0.2357 1.9578 2.4880 C 0 0 0 0 0 0 -0.5347 2.3595 3.5920 C 0 0 0 0 0 0 -1.8837 2.5351 3.4902 C 0 0 0 0 0 0 -2.5208 2.3119 2.2652 C 0 0 0 0 0 0 -1.8203 1.9224 1.1705 N 0 0 0 0 0 0 -4.2595 2.5053 2.0140 S 0 0 0 0 0 0 -4.5792 2.0751 0.2878 C 0 0 0 0 0 0 -6.0771 2.2003 -0.0292 C 0 0 0 0 0 0 -5.9667 2.6739 -2.4684 C 0 0 0 0 0 0 -6.2473 2.1009 -3.8691 C 0 0 0 0 0 0 -7.7323 1.7549 -4.0402 C 0 0 0 0 0 0 -8.1907 0.8210 -2.9125 C 0 0 0 0 0 0 -7.8720 1.4205 -1.5315 C 0 0 0 0 0 0 -2.3775 2.9530 4.8270 C 0 0 0 0 0 0 -3.5535 3.1933 5.0985 O 0 0 0 0 0 0 -1.2885 3.0016 5.6454 N 0 0 0 0 0 0 -0.1446 2.6615 4.9890 C 0 0 0 0 0 0 1.0098 2.6000 5.4124 O 0 0 0 0 0 0 -1.3396 3.3661 7.0296 C 0 0 0 0 0 0 -2.0886 4.4920 7.4530 C 0 0 0 0 0 0 -2.1373 4.8493 8.8139 C 0 0 0 0 0 0 -1.4385 4.0890 9.7692 C 0 0 0 0 0 0 -0.6905 2.9694 9.3622 C 0 0 0 0 0 0 -0.6409 2.6086 8.0023 C 0 0 0 0 0 0 0.1880 0.2336 -0.0811 H 0 0 0 0 0 0 1.3021 1.5969 0.0703 H 0 0 0 0 0 0 -0.1891 1.7805 -0.8532 H 0 0 0 0 0 0 1.3059 1.8181 2.5715 H 0 0 0 0 0 0 -3.9753 2.7357 -0.3347 H 0 0 0 0 0 0 -4.2264 1.0561 0.1216 H 0 0 0 0 0 0 -6.6197 1.5949 0.6998 H 0 0 0 0 0 0 -6.4140 3.2281 0.1200 H 0 0 0 0 0 0 -6.4679 3.6375 -2.3547 H 0 0 0 0 0 0 -4.8974 2.8685 -2.3813 H 0 0 0 0 0 0 -5.6385 1.2112 -4.0406 H 0 0 0 0 0 0 -5.9474 2.8214 -4.6326 H 0 0 0 0 0 0 -7.9017 1.2861 -5.0115 H 0 0 0 0 0 0 -8.3308 2.6679 -4.0344 H 0 0 0 0 0 0 -7.7100 -0.1531 -3.0205 H 0 0 0 0 0 0 -9.2635 0.6375 -2.9999 H 0 0 0 0 0 0 -8.1721 0.7094 -0.7594 H 0 0 0 0 0 0 -8.4651 2.3236 -1.3712 H 0 0 0 0 0 0 -2.6355 5.0958 6.7425 H 0 0 0 0 0 0 -2.7122 5.7093 9.1264 H 0 0 0 0 0 0 -1.4753 4.3650 10.8136 H 0 0 0 0 0 0 -0.1515 2.3864 10.0954 H 0 0 0 0 0 0 -0.0563 1.7438 7.7212 H 0 0 0 0 0 0 -6.4232 1.7399 -1.4000 N 0 3 0 0 0 0 -5.9328 0.8672 -1.5407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03856004 > 39.7286 > 7.57814e-05 > 1 > ZINC03856004-1940 $$$$ ZINC03856016 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.5390 8.2848 1.9297 C 0 0 0 0 0 0 -1.7184 9.5844 0.2093 C 0 0 0 0 0 0 -0.4598 7.5639 -0.4500 C 0 0 0 0 0 0 -0.4262 6.0365 -0.2696 C 0 0 0 0 0 0 -1.7768 5.6260 -0.0989 O 0 0 0 0 0 0 -2.0337 4.2804 0.0867 C 0 0 0 0 0 0 -3.3541 3.8284 0.3115 C 0 0 0 0 0 0 -3.5741 2.5113 0.5347 N 0 0 0 0 0 0 -2.5376 1.6595 0.5261 N 0 0 0 0 0 0 -1.3011 2.1318 0.3002 C 0 0 0 0 0 0 -0.9948 3.4209 0.0873 N 0 0 0 0 0 0 -0.2042 1.1603 0.2994 C 0 0 0 0 0 0 -0.1736 -0.1972 0.4776 C 0 0 0 0 0 0 1.1881 -0.5961 0.3673 C 0 0 0 0 0 0 1.8959 0.5474 0.1294 C 0 0 0 0 0 0 1.0654 1.6266 0.0858 O 0 0 0 0 0 0 -4.5271 4.7244 0.3494 C 0 0 0 0 0 0 -5.4660 4.6425 1.4018 C 0 0 0 0 0 0 -6.5668 5.5194 1.4651 C 0 0 0 0 0 0 -6.7550 6.5038 0.4657 C 0 0 0 0 0 0 -5.8282 6.5804 -0.5904 C 0 0 0 0 0 0 -4.7311 5.7007 -0.6516 C 0 0 0 0 0 0 -7.7916 7.4089 0.4510 O 0 0 0 0 0 0 -8.8371 7.2443 1.3994 C 0 0 0 0 0 0 0.3889 8.8560 1.8639 H 0 0 0 0 0 0 -1.1655 8.7531 2.6910 H 0 0 0 0 0 0 -0.2960 7.2846 2.2899 H 0 0 0 0 0 0 -2.3222 9.5248 -0.6979 H 0 0 0 0 0 0 -2.3440 10.0328 0.9832 H 0 0 0 0 0 0 -0.8838 10.2609 0.0161 H 0 0 0 0 0 0 0.5530 7.9672 -0.5066 H 0 0 0 0 0 0 -0.9244 7.7690 -1.4164 H 0 0 0 0 0 0 0.1782 5.7577 0.5952 H 0 0 0 0 0 0 0.0162 5.5654 -1.1497 H 0 0 0 0 0 0 -1.0378 -0.8193 0.6633 H 0 0 0 0 0 0 1.5973 -1.5935 0.4503 H 0 0 0 0 0 0 2.9447 0.7596 -0.0264 H 0 0 0 0 0 0 -5.3439 3.8956 2.1744 H 0 0 0 0 0 0 -7.2545 5.4143 2.2909 H 0 0 0 0 0 0 -5.9772 7.3142 -1.3697 H 0 0 0 0 0 0 -4.0523 5.7700 -1.4889 H 0 0 0 0 0 0 -9.6151 7.9839 1.2098 H 0 0 0 0 0 0 -9.2958 6.2574 1.3221 H 0 0 0 0 0 0 -8.4791 7.3976 2.4182 H 0 0 0 0 0 0 -1.2399 8.2425 0.6220 N 0 3 0 0 0 0 -2.0725 7.6780 0.7532 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 45 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03856016 > 70.818 > 6.91845e-05 > 1 > ZINC03856016-1941 $$$$ ZINC03856017 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.4408 7.4824 -1.0410 C 0 0 0 0 0 0 -6.3130 6.3560 -1.8742 C 0 0 0 0 0 0 -5.4249 5.3194 -1.5270 C 0 0 0 0 0 0 -4.6491 5.3937 -0.3480 C 0 0 0 0 0 0 -4.7966 6.5277 0.4847 C 0 0 0 0 0 0 -5.6856 7.5655 0.1431 C 0 0 0 0 0 0 -3.6776 4.3324 -0.0207 C 0 0 0 0 0 0 -2.3207 4.6000 0.2580 C 0 0 0 0 0 0 -1.4396 3.6068 0.4813 N 0 0 0 0 0 0 -1.9471 2.3643 0.4478 C 0 0 0 0 0 0 -3.2291 2.0606 0.1811 N 0 0 0 0 0 0 -4.1042 3.0491 -0.0621 N 0 0 0 0 0 0 -1.0344 1.2463 0.7010 C 0 0 0 0 0 0 -1.2252 -0.1091 0.7457 C 0 0 0 0 0 0 0.0393 -0.6933 1.0379 C 0 0 0 0 0 0 0.9162 0.3477 1.1508 C 0 0 0 0 0 0 0.2810 1.5355 0.9471 O 0 0 0 0 0 0 -1.8622 5.8995 0.2592 O 0 0 0 0 0 0 -0.4985 6.1182 -0.0692 C 0 0 0 0 0 0 -0.3931 7.6211 -0.3851 C 0 0 0 0 0 0 -1.4840 7.6250 -2.6345 C 0 0 0 0 0 0 -2.7822 7.9884 -3.3758 C 0 0 0 0 0 0 -3.0564 9.4969 -3.3058 C 0 0 0 0 0 0 -3.0504 9.9709 -1.8459 C 0 0 0 0 0 0 -1.7494 9.5626 -1.1326 C 0 0 0 0 0 0 -7.1378 8.2684 -1.2983 H 0 0 0 0 0 0 -6.9089 6.2784 -2.7733 H 0 0 0 0 0 0 -5.3435 4.4545 -2.1718 H 0 0 0 0 0 0 -4.2398 6.5954 1.4089 H 0 0 0 0 0 0 -5.8079 8.4159 0.7996 H 0 0 0 0 0 0 -2.1701 -0.6094 0.5872 H 0 0 0 0 0 0 0.2767 -1.7419 1.1526 H 0 0 0 0 0 0 1.9744 0.4156 1.3628 H 0 0 0 0 0 0 0.1549 5.8443 0.7612 H 0 0 0 0 0 0 -0.2029 5.5228 -0.9352 H 0 0 0 0 0 0 -0.4084 8.1553 0.5666 H 0 0 0 0 0 0 0.5639 7.8557 -0.8544 H 0 0 0 0 0 0 -0.6250 8.0681 -3.1425 H 0 0 0 0 0 0 -1.3505 6.5437 -2.6786 H 0 0 0 0 0 0 -3.6240 7.4412 -2.9470 H 0 0 0 0 0 0 -2.7177 7.6729 -4.4188 H 0 0 0 0 0 0 -4.0156 9.7277 -3.7732 H 0 0 0 0 0 0 -2.3003 10.0396 -3.8764 H 0 0 0 0 0 0 -3.9118 9.5538 -1.3211 H 0 0 0 0 0 0 -3.1715 11.0551 -1.8091 H 0 0 0 0 0 0 -1.8075 9.8718 -0.0874 H 0 0 0 0 0 0 -0.8985 10.0897 -1.5690 H 0 0 0 0 0 0 -1.5327 8.0935 -1.2220 N 0 3 0 0 0 0 -2.3566 7.6685 -0.8119 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03856017 > 81.3268 > 6.73429e-05 > 1 > ZINC03856017-1942 $$$$ ZINC03856018 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.7355 3.7901 0.0397 C 0 0 0 0 0 0 -1.3865 3.1006 0.0302 C 0 0 0 0 0 0 -1.3043 1.7122 -0.1892 C 0 0 0 0 0 0 -0.0511 1.0703 -0.1915 C 0 0 0 0 0 0 1.1423 1.7987 0.0197 C 0 0 0 0 0 0 1.0433 3.1924 0.2394 C 0 0 0 0 0 0 -0.2074 3.8403 0.2442 C 0 0 0 0 0 0 2.4529 1.1155 0.0081 C 0 0 0 0 0 0 3.6006 1.6031 -0.6624 C 0 0 0 0 0 0 4.7671 0.9209 -0.6225 N 0 0 0 0 0 0 4.7538 -0.2240 0.0725 C 0 0 0 0 0 0 3.6914 -0.7285 0.7173 N 0 0 0 0 0 0 2.5319 -0.0555 0.6866 N 0 0 0 0 0 0 6.0000 -0.9923 0.1409 C 0 0 0 0 0 0 6.3188 -2.1773 0.7489 C 0 0 0 0 0 0 7.6911 -2.4287 0.4684 C 0 0 0 0 0 0 8.1168 -1.3778 -0.2927 C 0 0 0 0 0 0 7.1022 -0.4923 -0.5017 O 0 0 0 0 0 0 3.5538 2.7854 -1.3835 O 0 0 0 0 0 0 4.6841 3.1940 -2.1487 C 0 0 0 0 0 0 5.7279 3.8982 -1.2604 C 0 0 0 0 0 0 6.8783 4.4657 -2.1083 C 0 0 0 0 0 0 5.3583 4.7503 -4.0330 C 0 0 0 0 0 0 4.1863 4.1816 -3.2136 C 0 0 0 0 0 0 7.4664 6.0302 -3.9245 C 0 0 0 0 0 0 -3.0210 4.0762 -0.9728 H 0 0 0 0 0 0 -3.5056 3.1290 0.4389 H 0 0 0 0 0 0 -2.7135 4.6879 0.6581 H 0 0 0 0 0 0 -2.2014 1.1311 -0.3507 H 0 0 0 0 0 0 -0.0081 0.0024 -0.3551 H 0 0 0 0 0 0 1.9336 3.7754 0.4203 H 0 0 0 0 0 0 -0.2598 4.9049 0.4214 H 0 0 0 0 0 0 5.6332 -2.7827 1.3249 H 0 0 0 0 0 0 8.2893 -3.2725 0.7835 H 0 0 0 0 0 0 9.0634 -1.1188 -0.7457 H 0 0 0 0 0 0 5.1334 2.3446 -2.6681 H 0 0 0 0 0 0 5.2506 4.6949 -0.6877 H 0 0 0 0 0 0 6.1329 3.2023 -0.5242 H 0 0 0 0 0 0 7.4297 3.6468 -2.5754 H 0 0 0 0 0 0 7.5833 4.9863 -1.4575 H 0 0 0 0 0 0 5.8267 3.9507 -4.6110 H 0 0 0 0 0 0 4.9764 5.4751 -4.7543 H 0 0 0 0 0 0 3.4797 3.6785 -3.8765 H 0 0 0 0 0 0 3.6289 4.9910 -2.7388 H 0 0 0 0 0 0 7.0732 6.7600 -4.6343 H 0 0 0 0 0 0 8.1556 6.5575 -3.2625 H 0 0 0 0 0 0 8.0387 5.2890 -4.4854 H 0 0 0 0 0 0 6.3708 5.3953 -3.1535 N 0 3 0 0 0 0 5.8960 6.1451 -2.6671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 48 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03856018 > 77.9122 > 7.91803e-05 > 1 > ZINC03856018-1943 $$$$ ZINC03856081 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -8.1142 7.0089 0.3682 C 0 0 0 0 0 0 -6.8681 6.1491 0.3031 C 0 0 0 0 0 0 -6.6166 5.3595 -0.8361 C 0 0 0 0 0 0 -5.4734 4.5392 -0.8895 C 0 0 0 0 0 0 -4.5626 4.5006 0.1882 C 0 0 0 0 0 0 -4.8279 5.2904 1.3295 C 0 0 0 0 0 0 -5.9725 6.1091 1.3898 C 0 0 0 0 0 0 -3.3543 3.6632 0.1215 C 0 0 0 0 0 0 -2.0480 4.1964 0.1386 C 0 0 0 0 0 0 -0.9678 3.3898 0.1063 N 0 0 0 0 0 0 -1.2242 2.0739 0.0357 C 0 0 0 0 0 0 -2.4501 1.5259 0.0028 N 0 0 0 0 0 0 -3.5284 2.3238 0.0469 N 0 0 0 0 0 0 -0.0816 1.1576 -0.0084 C 0 0 0 0 0 0 0.0045 -0.2071 -0.0830 C 0 0 0 0 0 0 1.3900 -0.5323 -0.0937 C 0 0 0 0 0 0 2.0552 0.6585 -0.0246 C 0 0 0 0 0 0 1.1761 1.6980 0.0288 O 0 0 0 0 0 0 -1.8559 5.5642 0.1874 O 0 0 0 0 0 0 -0.5231 6.0567 0.1319 C 0 0 0 0 0 0 -0.6300 7.5876 0.0255 C 0 0 0 0 0 0 -1.0324 8.1484 2.4147 C 0 0 0 0 0 0 -2.0599 9.5045 0.6403 C 0 0 0 0 0 0 -8.9632 6.4134 0.7058 H 0 0 0 0 0 0 -7.9858 7.8424 1.0592 H 0 0 0 0 0 0 -8.3554 7.4191 -0.6131 H 0 0 0 0 0 0 -7.3071 5.3670 -1.6683 H 0 0 0 0 0 0 -5.2984 3.9281 -1.7644 H 0 0 0 0 0 0 -4.1636 5.2463 2.1799 H 0 0 0 0 0 0 -6.1756 6.6876 2.2800 H 0 0 0 0 0 0 -0.8392 -0.8815 -0.1252 H 0 0 0 0 0 0 1.8421 -1.5130 -0.1461 H 0 0 0 0 0 0 3.1014 0.9313 -0.0048 H 0 0 0 0 0 0 0.0311 5.7583 1.0233 H 0 0 0 0 0 0 0.0108 5.6668 -0.7373 H 0 0 0 0 0 0 0.3560 8.0495 0.1035 H 0 0 0 0 0 0 -0.9976 7.8194 -0.9760 H 0 0 0 0 0 0 -0.1336 8.7624 2.4981 H 0 0 0 0 0 0 -1.7693 8.5383 3.1191 H 0 0 0 0 0 0 -0.7837 7.1381 2.7413 H 0 0 0 0 0 0 -2.5445 9.4769 -0.3373 H 0 0 0 0 0 0 -2.7973 9.8743 1.3548 H 0 0 0 0 0 0 -1.2437 10.2278 0.5925 H 0 0 0 0 0 0 -1.5669 8.1612 1.0302 N 0 3 0 0 0 0 -2.3779 7.5516 1.0199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 44 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 44 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03856081 > 70.202 > 6.25808e-05 > 1 > ZINC03856081-1944 $$$$ ZINC03856082 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.1256 -0.5941 0.8697 C 0 0 0 0 0 0 -1.1918 -0.0674 0.7580 C 0 0 0 0 0 0 -1.0649 1.2877 0.6068 C 0 0 0 0 0 0 0.2605 1.6314 0.6168 O 0 0 0 0 0 0 0.9671 0.4777 0.7785 C 0 0 0 0 0 0 -2.0505 2.3601 0.4458 C 0 0 0 0 0 0 -1.5938 3.6161 0.3226 N 0 0 0 0 0 0 -2.5332 4.5734 0.1866 C 0 0 0 0 0 0 -3.9083 4.2472 0.1645 C 0 0 0 0 0 0 -4.2840 2.9519 0.2781 N 0 0 0 0 0 0 -3.3451 2.0045 0.4222 N 0 0 0 0 0 0 -4.9810 5.2461 -0.0104 C 0 0 0 0 0 0 -5.0158 6.4222 0.7752 C 0 0 0 0 0 0 -6.0218 7.3898 0.5833 C 0 0 0 0 0 0 -7.0096 7.1935 -0.3979 C 0 0 0 0 0 0 -6.9966 6.0241 -1.1784 C 0 0 0 0 0 0 -5.9906 5.0571 -0.9827 C 0 0 0 0 0 0 -7.9627 8.1319 -0.5937 F 0 0 0 0 0 0 -2.1224 5.8837 0.0260 O 0 0 0 0 0 0 -0.7258 6.1468 -0.0417 C 0 0 0 0 0 0 -0.5834 7.6615 -0.2659 C 0 0 0 0 0 0 -0.9205 7.7987 -2.7332 C 0 0 0 0 0 0 -1.9336 8.1738 -3.8288 C 0 0 0 0 0 0 -2.3166 9.6579 -3.7456 C 0 0 0 0 0 0 -2.8108 10.0003 -2.3334 C 0 0 0 0 0 0 -1.7797 9.5874 -1.2687 C 0 0 0 0 0 0 0.4198 -1.6262 1.0015 H 0 0 0 0 0 0 -2.1292 -0.6048 0.7851 H 0 0 0 0 0 0 2.0422 0.5897 0.8085 H 0 0 0 0 0 0 -4.2771 6.5804 1.5475 H 0 0 0 0 0 0 -6.0508 8.2807 1.1939 H 0 0 0 0 0 0 -7.7642 5.8695 -1.9233 H 0 0 0 0 0 0 -5.9979 4.1593 -1.5858 H 0 0 0 0 0 0 -0.2283 5.8553 0.8855 H 0 0 0 0 0 0 -0.2629 5.5870 -0.8561 H 0 0 0 0 0 0 -0.8818 8.1570 0.6598 H 0 0 0 0 0 0 0.4601 7.9331 -0.4352 H 0 0 0 0 0 0 0.0242 8.3186 -2.9058 H 0 0 0 0 0 0 -0.7070 6.7318 -2.8051 H 0 0 0 0 0 0 -2.8292 7.5562 -3.7396 H 0 0 0 0 0 0 -1.5151 7.9565 -4.8134 H 0 0 0 0 0 0 -3.0878 9.8910 -4.4823 H 0 0 0 0 0 0 -1.4556 10.2793 -3.9991 H 0 0 0 0 0 0 -3.7645 9.5036 -2.1450 H 0 0 0 0 0 0 -3.0109 11.0712 -2.2625 H 0 0 0 0 0 0 -2.1881 9.8034 -0.2797 H 0 0 0 0 0 0 -0.8727 10.1868 -1.3712 H 0 0 0 0 0 0 -1.4445 8.1416 -1.3816 N 0 3 0 0 0 0 -2.3217 7.6462 -1.2758 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03856082 > 80.6384 > 4.81102e-05 > 1 > ZINC03856082-1945 $$$$ ZINC03856083 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.4332 8.5256 -1.1968 C 0 0 0 0 0 0 -6.4558 7.4181 -0.8591 C 0 0 0 0 0 0 -6.3423 6.2963 -1.7028 C 0 0 0 0 0 0 -5.4476 5.2576 -1.3812 C 0 0 0 0 0 0 -4.6491 5.3231 -0.2177 C 0 0 0 0 0 0 -4.7860 6.4466 0.6301 C 0 0 0 0 0 0 -5.6813 7.4865 0.3151 C 0 0 0 0 0 0 -3.6592 4.2689 0.0738 C 0 0 0 0 0 0 -2.2993 4.5527 0.3178 C 0 0 0 0 0 0 -1.3970 3.5707 0.5012 N 0 0 0 0 0 0 -1.8875 2.3214 0.4654 C 0 0 0 0 0 0 -3.1723 2.0020 0.2312 N 0 0 0 0 0 0 -4.0687 2.9803 0.0261 N 0 0 0 0 0 0 -0.9519 1.2136 0.6768 C 0 0 0 0 0 0 -1.1221 -0.1449 0.7088 C 0 0 0 0 0 0 0.1586 -0.7143 0.9561 C 0 0 0 0 0 0 1.0236 0.3377 1.0576 C 0 0 0 0 0 0 0.3659 1.5188 0.8884 O 0 0 0 0 0 0 -1.8611 5.8587 0.3244 O 0 0 0 0 0 0 -0.5269 6.1062 -0.0897 C 0 0 0 0 0 0 -0.4738 7.6133 -0.3982 C 0 0 0 0 0 0 -1.6726 7.6156 -2.5912 C 0 0 0 0 0 0 -3.0085 7.9629 -3.2704 C 0 0 0 0 0 0 -3.3094 9.4644 -3.1690 C 0 0 0 0 0 0 -3.2489 9.9197 -1.7047 C 0 0 0 0 0 0 -1.9101 9.5291 -1.0539 C 0 0 0 0 0 0 -8.4276 8.2734 -0.8263 H 0 0 0 0 0 0 -7.1320 9.4717 -0.7464 H 0 0 0 0 0 0 -7.4995 8.6719 -2.2755 H 0 0 0 0 0 0 -6.9508 6.2201 -2.5937 H 0 0 0 0 0 0 -5.3754 4.4000 -2.0365 H 0 0 0 0 0 0 -4.2123 6.5062 1.5444 H 0 0 0 0 0 0 -5.7878 8.3266 0.9877 H 0 0 0 0 0 0 -2.0640 -0.6568 0.5711 H 0 0 0 0 0 0 0.4142 -1.7608 1.0499 H 0 0 0 0 0 0 2.0865 0.4185 1.2397 H 0 0 0 0 0 0 0.1832 5.8397 0.6952 H 0 0 0 0 0 0 -0.2755 5.5228 -0.9776 H 0 0 0 0 0 0 -0.4518 8.1400 0.5575 H 0 0 0 0 0 0 0.4520 7.8738 -0.9141 H 0 0 0 0 0 0 -0.8455 8.0806 -3.1315 H 0 0 0 0 0 0 -1.5215 6.5375 -2.6542 H 0 0 0 0 0 0 -3.8196 7.3944 -2.8123 H 0 0 0 0 0 0 -2.9842 7.6612 -4.3192 H 0 0 0 0 0 0 -4.2931 9.6805 -3.5901 H 0 0 0 0 0 0 -2.5904 10.0296 -3.7649 H 0 0 0 0 0 0 -4.0781 9.4788 -1.1489 H 0 0 0 0 0 0 -3.3898 11.0007 -1.6479 H 0 0 0 0 0 0 -1.9291 9.8236 -0.0030 H 0 0 0 0 0 0 -1.0903 10.0800 -1.5195 H 0 0 0 0 0 0 -1.6654 8.0663 -1.1719 N 0 3 0 0 0 0 -2.4594 7.6181 -0.7284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03856083 > 78.1347 > 7.62204e-05 > 1 > ZINC03856083-1946 $$$$ ZINC03856087 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.4141 -6.8500 1.8714 C 0 0 0 0 0 0 0.1250 -8.4872 0.1196 C 0 0 0 0 0 0 -0.2843 -6.1331 -0.5074 C 0 0 0 0 0 0 0.2744 -4.7108 -0.3307 C 0 0 0 0 0 0 1.6824 -4.8515 -0.1966 O 0 0 0 0 0 0 2.4401 -3.7099 -0.0129 C 0 0 0 0 0 0 3.8352 -3.8032 0.1915 C 0 0 0 0 0 0 4.5481 -2.6746 0.4147 N 0 0 0 0 0 0 3.9190 -1.4901 0.4247 N 0 0 0 0 0 0 2.5930 -1.4449 0.2171 C 0 0 0 0 0 0 1.8125 -2.5160 0.0063 N 0 0 0 0 0 0 1.9631 -0.1208 0.2373 C 0 0 0 0 0 0 2.5567 1.1025 0.4343 C 0 0 0 0 0 0 1.6372 2.1931 0.3892 C 0 0 0 0 0 0 0.3471 1.7923 0.1577 C 0 0 0 0 0 0 0.2373 0.0596 -0.0104 S 0 0 0 0 0 0 4.5727 -5.0823 0.2093 C 0 0 0 0 0 0 5.4840 -5.3773 1.2477 C 0 0 0 0 0 0 6.1620 -6.6114 1.2924 C 0 0 0 0 0 0 5.9429 -7.5842 0.2879 C 0 0 0 0 0 0 5.0448 -7.2890 -0.7543 C 0 0 0 0 0 0 4.3714 -6.0536 -0.7970 C 0 0 0 0 0 0 6.5496 -8.8190 0.2557 O 0 0 0 0 0 0 7.5910 -9.0773 1.1877 C 0 0 0 0 0 0 -1.4915 -7.0221 1.8373 H 0 0 0 0 0 0 0.0087 -7.5289 2.6143 H 0 0 0 0 0 0 -0.2444 -5.8361 2.2353 H 0 0 0 0 0 0 0.6775 -8.6552 -0.8065 H 0 0 0 0 0 0 0.5551 -9.1474 0.8749 H 0 0 0 0 0 0 -0.9104 -8.7915 -0.0445 H 0 0 0 0 0 0 -1.3755 -6.1182 -0.5316 H 0 0 0 0 0 0 0.0379 -6.4917 -1.4870 H 0 0 0 0 0 0 -0.1547 -4.2285 0.5493 H 0 0 0 0 0 0 0.0243 -4.0990 -1.1999 H 0 0 0 0 0 0 3.6147 1.2439 0.6067 H 0 0 0 0 0 0 1.9527 3.2185 0.5254 H 0 0 0 0 0 0 -0.5398 2.4065 0.0740 H 0 0 0 0 0 0 5.6693 -4.6471 2.0237 H 0 0 0 0 0 0 6.8476 -6.7862 2.1081 H 0 0 0 0 0 0 4.8891 -8.0171 -1.5376 H 0 0 0 0 0 0 3.7077 -5.8489 -1.6242 H 0 0 0 0 0 0 7.2159 -9.0887 2.2118 H 0 0 0 0 0 0 8.0212 -10.0580 0.9844 H 0 0 0 0 0 0 8.3934 -8.3427 1.1049 H 0 0 0 0 0 0 0.2090 -7.0679 0.5420 N 0 3 0 0 0 0 1.1978 -6.8658 0.6447 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 45 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03856087 > 63.3895 > 5.65792e-05 > 1 > ZINC03856087-1947 $$$$ ZINC03856088 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.4384 6.0756 -3.9096 C 0 0 0 0 0 0 5.3533 4.7600 -4.0351 C 0 0 0 0 0 0 4.1882 4.1660 -3.2239 C 0 0 0 0 0 0 4.6978 3.1792 -2.1636 C 0 0 0 0 0 0 5.7288 3.8930 -1.2678 C 0 0 0 0 0 0 6.8718 4.4863 -2.1081 C 0 0 0 0 0 0 3.5706 2.7517 -1.4041 O 0 0 0 0 0 0 3.6337 1.5728 -0.6787 C 0 0 0 0 0 0 2.4977 1.0803 0.0076 C 0 0 0 0 0 0 2.5939 -0.0869 0.6897 N 0 0 0 0 0 0 3.7585 -0.7507 0.7089 N 0 0 0 0 0 0 4.8113 -0.2436 0.0499 C 0 0 0 0 0 0 4.8053 0.8986 -0.6493 N 0 0 0 0 0 0 6.0619 -1.0074 0.1118 C 0 0 0 0 0 0 6.3038 -2.1940 0.7604 C 0 0 0 0 0 0 7.6445 -2.6596 0.6104 C 0 0 0 0 0 0 8.4167 -1.8230 -0.1528 C 0 0 0 0 0 0 7.5064 -0.4404 -0.7040 S 0 0 0 0 0 0 1.1819 1.7543 0.0338 C 0 0 0 0 0 0 -0.0120 1.0157 -0.1308 C 0 0 0 0 0 0 -1.2704 1.6489 -0.1183 C 0 0 0 0 0 0 -1.3645 3.0494 0.0631 C 0 0 0 0 0 0 -0.1791 3.7881 0.2327 C 0 0 0 0 0 0 1.0764 3.1511 0.2207 C 0 0 0 0 0 0 -2.5470 3.7541 0.0863 O 0 0 0 0 0 0 -3.7628 3.0253 -0.0080 C 0 0 0 0 0 0 7.0346 6.8042 -4.6148 H 0 0 0 0 0 0 8.1162 6.6095 -3.2413 H 0 0 0 0 0 0 8.0253 5.3491 -4.4747 H 0 0 0 0 0 0 5.8369 3.9727 -4.6174 H 0 0 0 0 0 0 4.9617 5.4836 -4.7524 H 0 0 0 0 0 0 3.4922 3.6563 -3.8928 H 0 0 0 0 0 0 3.6161 4.9630 -2.7457 H 0 0 0 0 0 0 5.1603 2.3389 -2.6862 H 0 0 0 0 0 0 5.2375 4.6775 -0.6900 H 0 0 0 0 0 0 6.1431 3.1980 -0.5359 H 0 0 0 0 0 0 7.4381 3.6804 -2.5801 H 0 0 0 0 0 0 7.5663 5.0134 -1.4513 H 0 0 0 0 0 0 5.5624 -2.7350 1.3321 H 0 0 0 0 0 0 7.9873 -3.5805 1.0623 H 0 0 0 0 0 0 9.4578 -1.9372 -0.4229 H 0 0 0 0 0 0 0.0342 -0.0556 -0.2683 H 0 0 0 0 0 0 -2.1488 1.0352 -0.2486 H 0 0 0 0 0 0 -0.2405 4.8562 0.3817 H 0 0 0 0 0 0 1.9638 3.7473 0.3685 H 0 0 0 0 0 0 -3.8626 2.3077 0.8076 H 0 0 0 0 0 0 -4.6030 3.7165 0.0576 H 0 0 0 0 0 0 -3.8410 2.5019 -0.9618 H 0 0 0 0 0 0 6.3516 5.4155 -3.1473 N 0 3 0 0 0 0 5.8624 6.1532 -2.6567 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03856088 > 71.7916 > 9.90401e-05 > 1 > ZINC03856088-1948 $$$$ ZINC03856136 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.0809 8.3878 1.6802 C 0 0 0 0 0 0 -0.3356 7.4322 0.5805 C 0 0 0 0 0 0 -0.0666 7.7471 -0.7659 C 0 0 0 0 0 0 -0.4759 6.8736 -1.7916 C 0 0 0 0 0 0 -1.1511 5.6702 -1.4902 C 0 0 0 0 0 0 -1.4259 5.3710 -0.1364 C 0 0 0 0 0 0 -1.0219 6.2425 0.8933 C 0 0 0 0 0 0 -1.5517 4.7413 -2.5654 C 0 0 0 0 0 0 -1.1538 3.3805 -2.6556 C 0 0 0 0 0 0 -1.6281 2.5921 -3.6361 N 0 0 0 0 0 0 -2.4607 3.1645 -4.5202 C 0 0 0 0 0 0 -2.8391 4.4542 -4.4807 N 0 0 0 0 0 0 -2.3888 5.2477 -3.4991 N 0 0 0 0 0 0 -2.9955 2.3171 -5.6166 C 0 0 0 0 0 0 -2.6017 0.9612 -5.7475 C 0 0 0 0 0 0 -3.1099 0.1576 -6.7878 C 0 0 0 0 0 0 -4.0207 0.6972 -7.7142 C 0 0 0 0 0 0 -4.4224 2.0404 -7.5998 C 0 0 0 0 0 0 -3.9138 2.8434 -6.5597 C 0 0 0 0 0 0 -0.2734 2.7956 -1.8010 N 0 0 0 0 0 0 1.0677 3.3505 -1.6162 C 0 0 0 0 0 0 1.5827 3.1264 -0.1851 C 0 0 0 0 0 0 0.0918 1.1797 0.0503 C 0 0 0 0 0 0 -0.4414 1.4065 -1.3754 C 0 0 0 0 0 0 2.0560 1.4140 1.5299 C 0 0 0 0 0 0 -0.6811 9.1561 1.8169 H 0 0 0 0 0 0 0.2138 7.8670 2.6288 H 0 0 0 0 0 0 1.0210 8.8816 1.4321 H 0 0 0 0 0 0 0.4395 8.6683 -1.0201 H 0 0 0 0 0 0 -0.2754 7.1337 -2.8220 H 0 0 0 0 0 0 -1.9685 4.4709 0.1132 H 0 0 0 0 0 0 -1.2596 6.0076 1.9212 H 0 0 0 0 0 0 -1.9028 0.5247 -5.0502 H 0 0 0 0 0 0 -2.8012 -0.8742 -6.8772 H 0 0 0 0 0 0 -4.4114 0.0823 -8.5130 H 0 0 0 0 0 0 -5.1220 2.4572 -8.3107 H 0 0 0 0 0 0 -4.2387 3.8724 -6.4938 H 0 0 0 0 0 0 1.0996 4.4137 -1.8571 H 0 0 0 0 0 0 1.7345 2.8713 -2.3354 H 0 0 0 0 0 0 2.6193 3.4611 -0.1158 H 0 0 0 0 0 0 1.0090 3.7390 0.5136 H 0 0 0 0 0 0 -0.5606 1.6820 0.7676 H 0 0 0 0 0 0 0.0565 0.1146 0.2865 H 0 0 0 0 0 0 -1.4974 1.1294 -1.4160 H 0 0 0 0 0 0 0.0698 0.7576 -2.0890 H 0 0 0 0 0 0 1.5056 1.9329 2.3170 H 0 0 0 0 0 0 2.0319 0.3453 1.7498 H 0 0 0 0 0 0 3.0979 1.7347 1.5797 H 0 0 0 0 0 0 1.4773 1.6948 0.1952 N 0 3 0 0 0 0 2.0289 1.1895 -0.4844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 49 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03856136 > 80.4067 > 7.27142e-05 > 1 > ZINC03856136-1949 $$$$ ZINC03856170 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -2.1256 0.5680 2.9052 C 0 0 0 0 0 0 -1.7092 0.3677 1.4337 C 0 0 1 0 0 0 -1.7747 -0.7010 1.2224 H 0 0 0 0 0 0 -2.7029 1.1130 0.5067 C 0 0 0 0 0 0 -2.3552 0.9820 -0.9925 C 0 0 1 0 0 0 -0.8866 1.4530 -1.1965 C 0 0 2 0 0 0 -0.6007 1.2253 -2.2265 H 0 0 0 0 0 0 0.0761 0.6738 -0.2690 C 0 0 0 0 0 0 0.7051 0.1409 2.0394 C 0 0 0 0 0 0 -0.6791 2.9776 -1.0421 C 0 0 0 0 0 0 -2.5463 -0.4071 -1.4555 C 0 0 0 0 0 0 -2.5858 -1.6010 -1.7051 C 0 0 0 0 0 0 -2.4741 -3.0637 -1.8263 C 0 0 0 0 0 0 -3.8753 -3.6841 -1.9999 C 0 0 0 0 0 0 -1.5529 -3.3818 -3.0266 C 0 0 0 0 0 0 -1.9025 -3.4530 -0.5725 O 0 0 0 0 0 0 -1.4978 -4.7104 -0.2498 C 0 0 0 0 0 0 -1.5392 -5.6754 -1.0094 O 0 0 0 0 0 0 -0.9453 -4.7678 1.1325 C 0 0 0 0 0 0 -1.2619 -3.7825 2.0998 C 0 0 0 0 0 0 -0.7247 -3.8587 3.4005 C 0 0 0 0 0 0 0.1347 -4.9189 3.7451 C 0 0 0 0 0 0 0.4487 -5.9073 2.7933 C 0 0 0 0 0 0 -0.0928 -5.8345 1.4949 C 0 0 0 0 0 0 -3.2140 1.8441 -1.7000 O 0 0 0 0 0 0 -3.1800 0.3227 3.0444 H 0 0 0 0 0 0 -1.5755 -0.0796 3.5884 H 0 0 0 0 0 0 -1.9924 1.6005 3.2316 H 0 0 0 0 0 0 -2.7414 2.1672 0.7862 H 0 0 0 0 0 0 -3.7158 0.7423 0.6806 H 0 0 0 0 0 0 0.1010 -0.3825 -0.5442 H 0 0 0 0 0 0 1.0927 1.0418 -0.4191 H 0 0 0 0 0 0 1.7181 0.4462 1.7718 H 0 0 0 0 0 0 0.5712 0.4081 3.0878 H 0 0 0 0 0 0 0.6508 -0.9464 1.9542 H 0 0 0 0 0 0 0.3600 3.2566 -1.2206 H 0 0 0 0 0 0 -1.2737 3.5314 -1.7708 H 0 0 0 0 0 0 -0.9575 3.3488 -0.0569 H 0 0 0 0 0 0 -4.3672 -3.3164 -2.9017 H 0 0 0 0 0 0 -3.8248 -4.7700 -2.0899 H 0 0 0 0 0 0 -4.5263 -3.4598 -1.1538 H 0 0 0 0 0 0 -0.5421 -3.0008 -2.8766 H 0 0 0 0 0 0 -1.4717 -4.4534 -3.2101 H 0 0 0 0 0 0 -1.9365 -2.9452 -3.9502 H 0 0 0 0 0 0 -1.9457 -2.9829 1.8612 H 0 0 0 0 0 0 -0.9856 -3.1202 4.1445 H 0 0 0 0 0 0 0.5408 -4.9881 4.7447 H 0 0 0 0 0 0 1.0977 -6.7296 3.0612 H 0 0 0 0 0 0 0.1496 -6.6048 0.7746 H 0 0 0 0 0 0 -3.6796 1.3658 -2.3740 H 0 0 0 0 0 0 -0.3010 0.8019 1.1673 N 0 3 2 0 0 0 -0.2594 1.7917 1.3739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 51 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 3 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03856170 > 2_S_51_4_1_3 > 5_R_25_11_6_4 > 6_S_5_8_10_7 > 51_S_2_8_9_52 > 46.1489 > 9.0277e-05 > 1 > 2_S_51_4_1_3 > 5_R_25_11_6_4 > 6_S_5_8_10_7 > 51_S_2_8_9_52 > 2_S_51_4_1_3 > 5_R_25_11_6_4 > 6_S_5_8_10_7 > 51_S_2_8_9_52 > ZINC03856170-1950 $$$$ ZINC03856204 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.8274 2.9470 -1.9407 C 0 0 0 0 0 0 -5.4416 2.7173 -2.5690 C 0 0 2 0 0 0 -5.4982 2.5176 -4.1011 C 0 0 0 0 0 0 -6.1071 3.6839 -4.9015 C 0 0 0 0 0 0 -6.0564 3.4206 -6.3936 C 0 0 0 0 0 0 -4.9503 3.8571 -7.1526 C 0 0 0 0 0 0 -4.9005 3.6071 -8.5378 C 0 0 0 0 0 0 -5.9551 2.9190 -9.1682 C 0 0 0 0 0 0 -7.0600 2.4808 -8.4130 C 0 0 0 0 0 0 -7.1110 2.7305 -7.0278 C 0 0 0 0 0 0 -4.7858 1.5687 -1.9270 C 0 0 0 0 0 0 -4.1039 0.7556 -1.3258 C 0 0 0 0 0 0 -3.1551 -0.0358 -0.5320 C 0 0 0 0 0 0 -0.7181 0.3446 -0.5797 C 0 0 0 0 0 0 0.4103 1.3716 -0.3916 C 0 0 0 0 0 0 0.4403 1.8931 1.0487 C 0 0 0 0 0 0 -0.9312 2.4661 1.4230 C 0 0 0 0 0 0 -2.0598 1.4325 1.2055 C 0 0 1 0 0 0 -1.8492 0.5850 1.8617 H 0 0 0 0 0 0 -3.4147 1.9987 1.6333 C 0 0 0 0 0 0 -4.2049 1.3315 2.5941 C 0 0 0 0 0 0 -5.4496 1.8750 2.9488 C 0 0 0 0 0 0 -5.8635 3.0741 2.3453 C 0 0 0 0 0 0 -5.1150 3.7201 1.4316 N 0 0 0 0 0 0 -3.9172 3.2088 1.1034 C 0 0 0 0 0 0 -4.6505 3.8528 -2.2917 O 0 0 0 0 0 0 -6.7693 3.0555 -0.8560 H 0 0 0 0 0 0 -7.3096 3.8476 -2.3213 H 0 0 0 0 0 0 -7.4993 2.1124 -2.1473 H 0 0 0 0 0 0 -4.4895 2.3402 -4.4795 H 0 0 0 0 0 0 -6.0633 1.6121 -4.3307 H 0 0 0 0 0 0 -7.1454 3.8517 -4.6155 H 0 0 0 0 0 0 -5.5750 4.6121 -4.6900 H 0 0 0 0 0 0 -4.1373 4.3875 -6.6780 H 0 0 0 0 0 0 -4.0550 3.9460 -9.1191 H 0 0 0 0 0 0 -5.9184 2.7303 -10.2317 H 0 0 0 0 0 0 -7.8702 1.9558 -8.8984 H 0 0 0 0 0 0 -7.9641 2.3919 -6.4579 H 0 0 0 0 0 0 -2.8297 -0.8734 -1.1512 H 0 0 0 0 0 0 -3.6508 -0.4453 0.3492 H 0 0 0 0 0 0 -0.7347 0.0291 -1.6248 H 0 0 0 0 0 0 -0.5122 -0.5481 0.0143 H 0 0 0 0 0 0 0.2828 2.2044 -1.0860 H 0 0 0 0 0 0 1.3720 0.9180 -0.6397 H 0 0 0 0 0 0 0.7118 1.0887 1.7350 H 0 0 0 0 0 0 1.2104 2.6594 1.1564 H 0 0 0 0 0 0 -0.9146 2.7846 2.4674 H 0 0 0 0 0 0 -1.1095 3.3689 0.8367 H 0 0 0 0 0 0 -3.8717 0.4117 3.0530 H 0 0 0 0 0 0 -6.0822 1.3917 3.6807 H 0 0 0 0 0 0 -6.8155 3.5190 2.5951 H 0 0 0 0 0 0 -3.3588 3.7631 0.3636 H 0 0 0 0 0 0 -5.2231 4.5917 -2.1297 H 0 0 0 0 0 0 -2.0459 0.9048 -0.1999 N 0 3 2 0 0 0 -2.1855 1.7040 -0.8052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 3 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03856204 > 2_S_26_11_3_1 > 18_S_54_20_17_19 > 54_S_18_13_14_55 > 6.48813 > 7.91864e-05 > 1 > 2_S_26_11_3_1 > 18_S_54_20_17_19 > 54_S_18_13_14_55 > 2_S_26_11_3_1 > 18_S_54_20_17_19 > 54_S_18_13_14_55 > ZINC03856204-1951 $$$$ ZINC03856205 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 4.7161 3.5213 4.9077 C 0 0 0 0 0 0 5.0724 3.9662 3.4784 C 0 0 1 0 0 0 6.3898 4.7722 3.4072 C 0 0 0 0 0 0 6.4228 6.0677 4.2394 C 0 0 0 0 0 0 7.7218 6.8232 4.0393 C 0 0 0 0 0 0 8.8162 6.5991 4.8988 C 0 0 0 0 0 0 10.0255 7.2954 4.7056 C 0 0 0 0 0 0 10.1560 8.2266 3.6453 C 0 0 0 0 0 0 9.0563 8.4413 2.7914 C 0 0 0 0 0 0 7.8463 7.7478 2.9834 C 0 0 0 0 0 0 11.2988 8.9486 3.3813 O 0 0 0 0 0 0 12.4039 8.8006 4.2608 C 0 0 0 0 0 0 5.1403 2.7959 2.5912 C 0 0 0 0 0 0 5.0327 1.9121 1.7575 C 0 0 0 0 0 0 4.7115 0.9688 0.6786 C 0 0 0 0 0 0 4.0674 1.6859 -1.5922 C 0 0 0 0 0 0 3.0974 2.5372 -2.4275 C 0 0 0 0 0 0 1.6565 2.0427 -2.2644 C 0 0 0 0 0 0 1.2780 2.0247 -0.7792 C 0 0 0 0 0 0 2.2749 1.1867 0.0533 C 0 0 2 0 0 0 2.2293 0.1636 -0.3268 H 0 0 0 0 0 0 1.8555 1.1325 1.5233 C 0 0 0 0 0 0 1.6529 -0.1052 2.1710 C 0 0 0 0 0 0 1.2843 -0.1130 3.5255 C 0 0 0 0 0 0 1.1155 1.1129 4.1902 C 0 0 0 0 0 0 1.3020 2.2984 3.5800 N 0 0 0 0 0 0 1.6389 2.3067 2.2798 C 0 0 0 0 0 0 4.0209 4.7811 3.0068 O 0 0 0 0 0 0 5.5086 2.9088 5.3410 H 0 0 0 0 0 0 4.5635 4.3676 5.5777 H 0 0 0 0 0 0 3.7989 2.9299 4.9328 H 0 0 0 0 0 0 7.2229 4.1407 3.7218 H 0 0 0 0 0 0 6.5947 5.0349 2.3674 H 0 0 0 0 0 0 5.5937 6.7206 3.9641 H 0 0 0 0 0 0 6.3051 5.8508 5.3011 H 0 0 0 0 0 0 8.7357 5.8933 5.7126 H 0 0 0 0 0 0 10.8399 7.0979 5.3854 H 0 0 0 0 0 0 9.1458 9.1510 1.9819 H 0 0 0 0 0 0 7.0167 7.9318 2.3165 H 0 0 0 0 0 0 13.2129 9.4543 3.9350 H 0 0 0 0 0 0 12.1424 9.0838 5.2813 H 0 0 0 0 0 0 12.7840 7.7782 4.2547 H 0 0 0 0 0 0 4.3616 0.0237 1.0960 H 0 0 0 0 0 0 5.6352 0.7706 0.1323 H 0 0 0 0 0 0 4.0983 0.6663 -1.9817 H 0 0 0 0 0 0 5.0744 2.0937 -1.7005 H 0 0 0 0 0 0 3.3826 2.5013 -3.4809 H 0 0 0 0 0 0 3.1660 3.5864 -2.1333 H 0 0 0 0 0 0 1.5505 1.0438 -2.6916 H 0 0 0 0 0 0 0.9717 2.6867 -2.8195 H 0 0 0 0 0 0 0.2698 1.6197 -0.6704 H 0 0 0 0 0 0 1.2300 3.0518 -0.4139 H 0 0 0 0 0 0 1.7828 -1.0407 1.6459 H 0 0 0 0 0 0 1.1208 -1.0419 4.0546 H 0 0 0 0 0 0 0.8330 1.1427 5.2322 H 0 0 0 0 0 0 1.7797 3.2825 1.8392 H 0 0 0 0 0 0 3.5447 5.1271 3.7510 H 0 0 0 0 0 0 3.6842 1.6616 -0.1522 N 0 3 1 0 0 0 3.7057 2.6276 0.1496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 3 0 0 0 14 15 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 58 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 58 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 58 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03856205 > 2_R_28_13_3_1 > 20_R_58_22_19_21 > 58_R_20_15_16_59 > 6.76882 > 0.000126051 > 1 > 2_R_28_13_3_1 > 20_R_58_22_19_21 > 58_R_20_15_16_59 > 2_R_28_13_3_1 > 20_R_58_22_19_21 > 58_R_20_15_16_59 > ZINC03856205-1952 $$$$ ZINC03856207 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.6957 2.3109 3.4114 C 0 0 0 0 0 0 3.2608 3.4593 4.0988 C 0 0 0 0 0 0 1.8884 3.7725 4.1497 C 0 0 0 0 0 0 0.9344 2.9508 3.5092 C 0 0 0 0 0 0 1.3847 1.7945 2.8323 C 0 0 0 0 0 0 2.7558 1.4746 2.7809 C 0 0 0 0 0 0 -0.5012 3.2945 3.5478 C 0 0 0 0 0 0 -1.3195 3.4724 2.3934 C 0 0 0 0 0 0 -2.6439 3.7134 2.4996 N 0 0 0 0 0 0 -3.1686 3.8077 3.7455 C 0 0 0 0 0 0 -4.5450 4.0655 3.9086 C 0 0 0 0 0 0 -5.1149 4.1739 5.1918 C 0 0 0 0 0 0 -4.3045 4.0236 6.3312 C 0 0 0 0 0 0 -2.9285 3.7653 6.1818 C 0 0 0 0 0 0 -2.3452 3.6540 4.9046 C 0 0 0 0 0 0 -1.0214 3.4001 4.7902 N 0 0 0 0 0 0 -0.8324 3.4424 1.1286 N 0 0 0 0 0 0 -1.6118 2.8722 0.0306 C 0 0 0 0 0 0 -0.7043 2.2569 -1.0477 C 0 0 0 0 0 0 1.1354 3.7515 -0.3534 C 0 0 0 0 0 0 0.2216 4.3696 0.7169 C 0 0 0 0 0 0 1.1530 2.7512 -2.6300 C 0 0 0 0 0 0 0.3867 2.9928 -3.9395 C 0 0 0 0 0 0 -0.2161 4.2726 -3.8413 O 0 0 0 0 0 0 4.7477 2.0622 3.3877 H 0 0 0 0 0 0 3.9780 4.0933 4.6014 H 0 0 0 0 0 0 1.5598 4.6481 4.6923 H 0 0 0 0 0 0 0.6658 1.1397 2.3620 H 0 0 0 0 0 0 3.0872 0.5782 2.2765 H 0 0 0 0 0 0 -5.1683 4.1836 3.0354 H 0 0 0 0 0 0 -6.1730 4.3728 5.3030 H 0 0 0 0 0 0 -4.7371 4.1057 7.3201 H 0 0 0 0 0 0 -2.3055 3.6476 7.0561 H 0 0 0 0 0 0 -2.2416 3.6552 -0.3964 H 0 0 0 0 0 0 -2.2923 2.1079 0.4127 H 0 0 0 0 0 0 -1.3163 1.9418 -1.8938 H 0 0 0 0 0 0 -0.2249 1.3597 -0.6520 H 0 0 0 0 0 0 1.7313 2.9490 0.0851 H 0 0 0 0 0 0 1.8362 4.5105 -0.7052 H 0 0 0 0 0 0 0.8198 4.7010 1.5665 H 0 0 0 0 0 0 -0.2538 5.2716 0.3267 H 0 0 0 0 0 0 2.0790 3.3277 -2.6760 H 0 0 0 0 0 0 1.4458 1.7057 -2.5174 H 0 0 0 0 0 0 1.0625 2.9522 -4.7965 H 0 0 0 0 0 0 -0.3841 2.2369 -4.1015 H 0 0 0 0 0 0 -0.5398 4.5332 -4.6994 H 0 0 0 0 0 0 0.3366 3.2209 -1.4859 N 0 3 0 0 0 0 -0.1562 4.0108 -1.8962 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 47 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03856207 > 80.4511 > 5.89007e-05 > 1 > ZINC03856207-1953 $$$$ ZINC03856260 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 10.4920 5.3909 -0.4017 C 0 0 0 0 0 0 10.1840 4.2407 0.3726 O 0 0 0 0 0 0 8.9520 3.6506 0.2001 C 0 0 0 0 0 0 8.6589 2.5408 1.0155 C 0 0 0 0 0 0 7.4243 1.8724 0.9116 C 0 0 0 0 0 0 6.4522 2.3106 -0.0158 C 0 0 0 0 0 0 6.7450 3.4183 -0.8425 C 0 0 0 0 0 0 7.9808 4.0856 -0.7344 C 0 0 0 0 0 0 5.1651 1.5877 -0.1452 C 0 0 0 0 0 0 5.1513 0.2360 -0.1046 C 0 0 0 0 0 0 4.0339 -0.5611 -0.1647 O 0 0 0 0 0 0 2.7909 0.0218 -0.2266 C 0 0 0 0 0 0 2.6458 1.4264 -0.2509 C 0 0 0 0 0 0 3.8563 2.2869 -0.2019 C 0 0 0 0 0 0 3.7620 3.5139 -0.2138 O 0 0 0 0 0 0 1.3569 2.0000 -0.3165 C 0 0 0 0 0 0 0.2149 1.1802 -0.3656 C 0 0 0 0 0 0 0.3560 -0.2198 -0.3446 C 0 0 0 0 0 0 1.6421 -0.8041 -0.2655 C 0 0 0 0 0 0 1.7761 -2.3202 -0.2166 C 0 0 0 0 0 0 1.6899 -2.6383 -2.6959 C 0 0 0 0 0 0 1.2779 -3.8027 -3.5937 C 0 0 0 0 0 0 1.2927 -4.9951 -2.6401 C 0 0 0 0 0 0 0.8924 -4.4068 -1.2798 C 0 0 0 0 0 0 -0.7521 -1.0171 -0.4313 O 0 0 0 0 0 0 10.5001 5.1630 -1.4683 H 0 0 0 0 0 0 9.7878 6.2016 -0.2097 H 0 0 0 0 0 0 11.4863 5.7488 -0.1343 H 0 0 0 0 0 0 9.3939 2.2040 1.7323 H 0 0 0 0 0 0 7.2331 1.0314 1.5616 H 0 0 0 0 0 0 6.0238 3.7716 -1.5656 H 0 0 0 0 0 0 8.1595 4.9308 -1.3814 H 0 0 0 0 0 0 6.0506 -0.3587 -0.0304 H 0 0 0 0 0 0 1.2427 3.0763 -0.3320 H 0 0 0 0 0 0 -0.7597 1.6452 -0.4256 H 0 0 0 0 0 0 2.8171 -2.6421 -0.1738 H 0 0 0 0 0 0 1.3052 -2.6602 0.7073 H 0 0 0 0 0 0 1.3554 -1.6735 -3.0817 H 0 0 0 0 0 0 2.7786 -2.6054 -2.6170 H 0 0 0 0 0 0 1.9423 -3.9349 -4.4497 H 0 0 0 0 0 0 0.2691 -3.6434 -3.9794 H 0 0 0 0 0 0 2.3025 -5.4061 -2.5830 H 0 0 0 0 0 0 0.6318 -5.8015 -2.9634 H 0 0 0 0 0 0 1.4767 -4.8594 -0.4761 H 0 0 0 0 0 0 -0.1602 -4.6016 -1.0672 H 0 0 0 0 0 0 -1.5590 -0.5263 -0.3051 H 0 0 0 0 0 0 1.0950 -2.9410 -1.3749 N 0 3 0 0 0 0 0.1732 -2.5098 -1.3577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 47 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03856260 > 51.8488 > 6.76864e-05 > 1 > ZINC03856260-1954 $$$$ ZINC03856278 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.4181 -0.3449 7.1940 C 0 0 0 0 0 0 4.3084 0.5083 7.0553 C 0 0 0 0 0 0 3.6515 0.6176 5.8142 C 0 0 0 0 0 0 4.0961 -0.1236 4.6944 C 0 0 0 0 0 0 5.2142 -0.9769 4.8468 C 0 0 0 0 0 0 5.8700 -1.0877 6.0882 C 0 0 0 0 0 0 3.4647 -0.0148 3.4984 N 0 0 0 0 0 0 4.1780 -0.1239 2.2254 C 0 0 0 0 0 0 3.7123 0.9465 1.2231 C 0 0 0 0 0 0 1.5439 1.1031 2.3917 C 0 0 0 0 0 0 2.0059 0.0257 3.3864 C 0 0 0 0 0 0 1.7218 1.8459 0.0240 C 0 0 0 0 0 0 1.8427 1.1469 -1.3413 C 0 0 2 0 0 0 2.8845 1.1276 -1.6677 H 0 0 0 0 0 0 0.9838 1.7957 -2.4358 C 0 0 0 0 0 0 1.3678 1.1830 -3.6556 O 0 0 0 0 0 0 0.7486 1.5889 -4.8180 C 0 0 0 0 0 0 -0.2702 2.5864 -4.8755 C 0 0 0 0 0 0 -0.8606 2.9507 -6.1075 C 0 0 0 0 0 0 -0.4140 2.3020 -7.2676 C 0 0 0 0 0 0 0.5689 1.3380 -7.2217 C 0 0 0 0 0 0 1.1709 0.9582 -6.0122 C 0 0 0 0 0 0 0.8112 0.8751 -8.4739 O 0 0 0 0 0 0 -0.0584 1.5838 -9.3207 C 0 0 0 0 0 0 -0.8215 2.4766 -8.5492 O 0 0 0 0 0 0 1.3901 -0.1807 -1.1428 O 0 0 0 0 0 0 5.9214 -0.4306 8.1473 H 0 0 0 0 0 0 3.9626 1.0818 7.9035 H 0 0 0 0 0 0 2.8147 1.2945 5.7388 H 0 0 0 0 0 0 5.5757 -1.5745 4.0236 H 0 0 0 0 0 0 6.7190 -1.7479 6.1946 H 0 0 0 0 0 0 4.0222 -1.1247 1.8182 H 0 0 0 0 0 0 5.2539 -0.0152 2.3759 H 0 0 0 0 0 0 4.1890 0.7642 0.2593 H 0 0 0 0 0 0 4.0467 1.9296 1.5599 H 0 0 0 0 0 0 1.7480 2.0950 2.7990 H 0 0 0 0 0 0 0.4629 1.0276 2.2615 H 0 0 0 0 0 0 1.6649 -0.9570 3.0553 H 0 0 0 0 0 0 1.5279 0.1849 4.3538 H 0 0 0 0 0 0 2.2350 2.8093 0.0313 H 0 0 0 0 0 0 0.6662 2.0565 0.2067 H 0 0 0 0 0 0 -0.0807 1.6587 -2.2348 H 0 0 0 0 0 0 1.1900 2.8665 -2.4844 H 0 0 0 0 0 0 -0.6225 3.0921 -3.9904 H 0 0 0 0 0 0 -1.6327 3.7042 -6.1622 H 0 0 0 0 0 0 1.9397 0.2003 -6.0033 H 0 0 0 0 0 0 -0.7202 0.8856 -9.8353 H 0 0 0 0 0 0 0.5204 2.1398 -10.0597 H 0 0 0 0 0 0 1.2671 -0.5684 -2.0073 H 0 0 0 0 0 0 2.2336 0.9473 1.0870 N 0 3 0 0 0 0 1.9754 0.0316 0.7268 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 50 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03856278 > 13_R_26_15_12_14 > 53.7141 > 7.9218e-05 > 1 > 13_R_26_15_12_14 > 13_R_26_15_12_14 > ZINC03856278-1955 $$$$ ZINC03856284 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.3806 -1.1556 -5.4139 C 0 0 0 0 0 0 2.3860 -0.1778 -5.6079 C 0 0 0 0 0 0 1.2999 -0.0881 -4.7159 C 0 0 0 0 0 0 1.2085 -0.9763 -3.6245 C 0 0 0 0 0 0 0.1261 -0.8887 -2.7265 C 0 0 0 0 0 0 0.0573 -1.7719 -1.6327 C 0 0 0 0 0 0 1.0353 -2.7680 -1.4450 C 0 0 0 0 0 0 2.1144 -2.8624 -2.3460 C 0 0 0 0 0 0 2.2092 -1.9635 -3.4297 C 0 0 0 0 0 0 3.2922 -2.0485 -4.3284 C 0 0 0 0 0 0 -1.2645 -1.5905 -0.4408 S 0 0 0 0 0 0 -1.4111 -2.8530 0.2935 O 0 0 0 0 0 0 -2.4057 -0.9443 -1.1002 O 0 0 0 0 0 0 -0.6232 -0.4350 0.6845 N 0 0 0 0 0 0 -0.6065 0.9974 0.3428 C 0 0 0 0 0 0 0.8153 1.4506 -0.0383 C 0 0 0 0 0 0 1.7818 -0.3740 1.2696 C 0 0 0 0 0 0 0.3775 -0.8554 1.6787 C 0 0 0 0 0 0 3.1610 1.6173 0.7780 C 0 0 0 0 0 0 3.2890 3.1298 1.0612 C 0 0 1 0 0 0 2.5741 3.6767 0.4455 H 0 0 0 0 0 0 3.0043 3.4858 2.5375 C 0 0 0 0 0 0 3.0443 5.0071 2.7736 C 0 0 0 0 0 0 4.2207 5.6654 2.0786 C 0 0 0 0 0 0 4.9569 5.0548 1.1357 C 0 0 0 0 0 0 4.6895 3.6408 0.6533 C 0 0 0 0 0 0 4.2073 -1.2285 -6.1071 H 0 0 0 0 0 0 2.4516 0.4965 -6.4505 H 0 0 0 0 0 0 0.5368 0.6583 -4.8860 H 0 0 0 0 0 0 -0.6515 -0.1510 -2.8655 H 0 0 0 0 0 0 0.9502 -3.4573 -0.6166 H 0 0 0 0 0 0 2.8619 -3.6317 -2.2091 H 0 0 0 0 0 0 4.0561 -2.8025 -4.1995 H 0 0 0 0 0 0 -1.3038 1.2008 -0.4724 H 0 0 0 0 0 0 -0.9778 1.5655 1.1974 H 0 0 0 0 0 0 1.1202 1.0037 -0.9852 H 0 0 0 0 0 0 0.7989 2.5282 -0.2022 H 0 0 0 0 0 0 2.4837 -0.6268 2.0665 H 0 0 0 0 0 0 2.1245 -0.9007 0.3777 H 0 0 0 0 0 0 0.0961 -0.4508 2.6524 H 0 0 0 0 0 0 0.3639 -1.9412 1.7941 H 0 0 0 0 0 0 3.8771 1.0941 1.4150 H 0 0 0 0 0 0 3.4565 1.3944 -0.2496 H 0 0 0 0 0 0 2.0358 3.1115 2.8682 H 0 0 0 0 0 0 3.7523 3.0110 3.1759 H 0 0 0 0 0 0 2.1311 5.4792 2.4086 H 0 0 0 0 0 0 3.1002 5.2181 3.8429 H 0 0 0 0 0 0 4.4555 6.6807 2.3704 H 0 0 0 0 0 0 5.7967 5.5743 0.6931 H 0 0 0 0 0 0 5.4753 3.0027 1.0608 H 0 0 0 0 0 0 4.7976 3.6190 -0.4323 H 0 0 0 0 0 0 1.7920 1.0930 1.0265 N 0 3 0 0 0 0 1.4686 1.5232 1.8816 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 52 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03856284 > 20_S_19_26_22_21 > 21.0773 > 0.000103988 > 1 > 20_S_19_26_22_21 > 20_S_19_26_22_21 > ZINC03856284-1956 $$$$ ZINC03856289 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 6.6111 -1.9805 3.3474 C 0 0 0 0 0 0 5.7254 -2.5665 2.4248 C 0 0 0 0 0 0 4.5614 -1.8798 2.0305 C 0 0 0 0 0 0 4.2722 -0.5997 2.5547 C 0 0 0 0 0 0 5.1714 -0.0167 3.4820 C 0 0 0 0 0 0 6.3349 -0.7057 3.8743 C 0 0 0 0 0 0 2.9845 0.1115 2.1275 C 0 0 2 0 0 0 2.3395 -0.6825 1.7486 H 0 0 0 0 0 0 3.2094 1.1023 0.9713 C 0 0 0 0 0 0 4.3312 1.9639 0.9639 C 0 0 0 0 0 0 4.5248 2.8806 -0.0830 C 0 0 0 0 0 0 3.6104 2.9353 -1.1477 C 0 0 0 0 0 0 2.4990 2.0635 -1.1907 C 0 0 0 0 0 0 2.2812 1.1751 -0.1014 C 0 0 0 0 0 0 1.1509 0.4042 -0.0433 O 0 0 0 0 0 0 1.5168 2.1549 -2.3361 C 0 0 0 0 0 0 0.3153 2.1344 -2.0615 O 0 0 0 0 0 0 1.9772 2.2347 -3.6075 N 0 0 0 0 0 0 3.2978 1.7776 -4.0676 C 0 0 0 0 0 0 3.1317 0.5960 -5.0394 C 0 0 0 0 0 0 2.2711 0.9656 -6.1070 O 0 0 0 0 0 0 0.9706 1.3308 -5.6647 C 0 0 0 0 0 0 1.0821 2.5446 -4.7302 C 0 0 0 0 0 0 1.8586 -0.3441 4.2990 C 0 0 0 0 0 0 1.2768 0.2902 5.5745 C 0 0 0 0 0 0 0.0855 1.1965 5.2451 C 0 0 0 0 0 0 0.4951 2.2377 4.1976 C 0 0 0 0 0 0 1.0992 1.5694 2.9490 C 0 0 0 0 0 0 7.5070 -2.5081 3.6459 H 0 0 0 0 0 0 5.9444 -3.5440 2.0167 H 0 0 0 0 0 0 3.8991 -2.3476 1.3145 H 0 0 0 0 0 0 4.9956 0.9634 3.9000 H 0 0 0 0 0 0 7.0247 -0.2585 4.5773 H 0 0 0 0 0 0 5.0663 1.9425 1.7534 H 0 0 0 0 0 0 5.3815 3.5417 -0.0749 H 0 0 0 0 0 0 3.7714 3.6523 -1.9416 H 0 0 0 0 0 0 0.5184 0.6504 -0.7193 H 0 0 0 0 0 0 3.8032 2.6034 -4.5702 H 0 0 0 0 0 0 3.9557 1.4548 -3.2624 H 0 0 0 0 0 0 2.7329 -0.2798 -4.5245 H 0 0 0 0 0 0 4.0994 0.3079 -5.4513 H 0 0 0 0 0 0 0.4892 0.4899 -5.1624 H 0 0 0 0 0 0 0.3583 1.5773 -6.5327 H 0 0 0 0 0 0 0.0863 2.8539 -4.4073 H 0 0 0 0 0 0 1.4916 3.3928 -5.2803 H 0 0 0 0 0 0 1.1242 -1.0174 3.8520 H 0 0 0 0 0 0 2.7069 -0.9666 4.5865 H 0 0 0 0 0 0 2.0464 0.8622 6.0959 H 0 0 0 0 0 0 0.9622 -0.4922 6.2680 H 0 0 0 0 0 0 -0.2761 1.6905 6.1490 H 0 0 0 0 0 0 -0.7471 0.5979 4.8704 H 0 0 0 0 0 0 1.2105 2.9382 4.6322 H 0 0 0 0 0 0 -0.3741 2.8345 3.9138 H 0 0 0 0 0 0 1.3965 2.3652 2.2656 H 0 0 0 0 0 0 0.3352 0.9822 2.4361 H 0 0 0 0 0 0 2.2568 0.6927 3.2995 N 0 3 0 0 0 0 2.9321 1.2900 3.7493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 56 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03856289 > 7_R_56_9_4_8 > 64.6363 > 6.88815e-05 > 1 > 7_R_56_9_4_8 > 7_R_56_9_4_8 > ZINC03856289-1957 $$$$ ZINC03856298 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.5783 0.1255 0.7688 C 0 0 0 0 0 0 -0.4220 1.6367 0.5430 C 0 0 0 0 0 0 1.0261 1.9810 0.1545 C 0 0 0 0 0 0 -0.9082 2.4299 1.7735 C 0 0 0 0 0 0 -0.9212 3.9342 1.5543 C 0 0 0 0 0 0 0.0979 4.7408 2.1064 C 0 0 0 0 0 0 0.0998 6.1311 1.8788 C 0 0 0 0 0 0 -0.9251 6.7113 1.1065 C 0 0 0 0 0 0 -1.9378 5.9125 0.5411 C 0 0 0 0 0 0 -1.9371 4.5224 0.7701 C 0 0 0 0 0 0 -0.9563 8.4855 0.8636 S 0 0 0 0 0 0 0.4007 9.0103 1.0586 O 0 0 0 0 0 0 -1.7297 8.7796 -0.3489 O 0 0 0 0 0 0 -1.9026 9.0537 2.2028 N 0 0 0 0 0 0 -3.3674 8.9073 2.1823 C 0 0 0 0 0 0 -3.8093 7.7500 3.0963 C 0 0 0 0 0 0 -1.7720 7.9904 4.4339 C 0 0 0 0 0 0 -1.2995 9.1525 3.5417 C 0 0 0 0 0 0 -3.7485 6.9028 5.4354 C 0 0 0 0 0 0 -5.2265 7.0911 5.7158 C 0 0 0 0 0 0 -5.6561 8.1248 6.5770 C 0 0 0 0 0 0 -7.0299 8.3139 6.8212 C 0 0 0 0 0 0 -7.9775 7.4711 6.2107 C 0 0 0 0 0 0 -7.5528 6.4336 5.3598 C 0 0 0 0 0 0 -6.1801 6.2408 5.1134 C 0 0 0 0 0 0 0.0375 -0.2206 1.5998 H 0 0 0 0 0 0 -1.6132 -0.1391 0.9888 H 0 0 0 0 0 0 -0.2821 -0.4377 -0.1172 H 0 0 0 0 0 0 -1.0598 1.9005 -0.3023 H 0 0 0 0 0 0 1.3471 1.4043 -0.7139 H 0 0 0 0 0 0 1.1335 3.0343 -0.1059 H 0 0 0 0 0 0 1.7201 1.7657 0.9676 H 0 0 0 0 0 0 -1.9197 2.1163 2.0360 H 0 0 0 0 0 0 -0.2873 2.1902 2.6381 H 0 0 0 0 0 0 0.8954 4.2904 2.6818 H 0 0 0 0 0 0 0.8894 6.7518 2.2785 H 0 0 0 0 0 0 -2.6998 6.3669 -0.0765 H 0 0 0 0 0 0 -2.7030 3.9035 0.3224 H 0 0 0 0 0 0 -3.8190 9.8479 2.5022 H 0 0 0 0 0 0 -3.7179 8.7435 1.1612 H 0 0 0 0 0 0 -3.4965 6.7907 2.6823 H 0 0 0 0 0 0 -4.8998 7.7333 3.1210 H 0 0 0 0 0 0 -1.3612 7.0436 4.0803 H 0 0 0 0 0 0 -1.3814 8.1389 5.4423 H 0 0 0 0 0 0 -0.2101 9.1599 3.4674 H 0 0 0 0 0 0 -1.5726 10.1146 3.9787 H 0 0 0 0 0 0 -3.5539 5.8931 5.0676 H 0 0 0 0 0 0 -3.2156 6.9938 6.3840 H 0 0 0 0 0 0 -4.9476 8.7766 7.0690 H 0 0 0 0 0 0 -7.3633 9.1008 7.4846 H 0 0 0 0 0 0 -9.0323 7.6139 6.4040 H 0 0 0 0 0 0 -8.2857 5.7819 4.9032 H 0 0 0 0 0 0 -5.8764 5.4318 4.4633 H 0 0 0 0 0 0 -3.2558 7.9149 4.4683 N 0 3 0 0 0 0 -3.5894 8.8078 4.8032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03856298 > 10.1857 > 8.91976e-05 > 1 > ZINC03856298-1958 $$$$ ZINC03856306 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 10.6474 3.2497 5.4157 C 0 0 0 0 0 0 11.3589 3.2467 4.2017 C 0 0 0 0 0 0 10.6647 3.2498 2.9766 C 0 0 0 0 0 0 9.2524 3.2557 2.9576 C 0 0 0 0 0 0 8.5438 3.2605 4.1810 C 0 0 0 0 0 0 9.2402 3.2573 5.4048 C 0 0 0 0 0 0 8.5144 3.2511 1.6287 C 0 0 2 0 0 0 9.2589 3.3239 0.8328 H 0 0 0 0 0 0 7.5091 4.3782 1.4149 C 0 0 0 0 0 0 6.6957 3.8553 0.2279 C 0 0 0 0 0 0 7.6817 1.9913 1.3765 C 0 0 0 0 0 0 6.7194 1.6289 -0.9181 C 0 0 0 0 0 0 6.1658 0.1870 -0.8030 C 0 0 0 0 0 0 4.7483 0.1356 -0.9022 O 0 0 0 0 0 0 3.9715 0.4634 0.1459 C 0 0 0 0 0 0 4.4357 0.9557 1.1785 O 0 0 0 0 0 0 2.5222 0.2356 -0.0918 C 0 0 0 0 0 0 2.0374 -0.3099 -1.3054 C 0 0 0 0 0 0 0.6563 -0.5141 -1.4933 C 0 0 0 0 0 0 -0.2570 -0.1808 -0.4768 C 0 0 0 0 0 0 0.2172 0.3865 0.7333 C 0 0 0 0 0 0 1.5986 0.5777 0.9219 C 0 0 0 0 0 0 -0.6455 0.7499 1.7409 O 0 0 0 0 0 0 -2.0107 0.8428 1.3445 C 0 0 0 0 0 0 -2.3885 -0.3839 0.4990 C 0 0 0 0 0 0 -1.5975 -0.4067 -0.6846 O 0 0 0 0 0 0 11.1817 3.2499 6.3557 H 0 0 0 0 0 0 12.4400 3.2450 4.2130 H 0 0 0 0 0 0 11.2334 3.2511 2.0576 H 0 0 0 0 0 0 7.4640 3.2697 4.2024 H 0 0 0 0 0 0 8.6973 3.2639 6.3398 H 0 0 0 0 0 0 6.8601 4.4977 2.2837 H 0 0 0 0 0 0 7.9850 5.3412 1.2218 H 0 0 0 0 0 0 7.2017 4.1336 -0.6990 H 0 0 0 0 0 0 5.6913 4.2811 0.1944 H 0 0 0 0 0 0 7.1513 1.6950 2.2834 H 0 0 0 0 0 0 8.3061 1.1470 1.0795 H 0 0 0 0 0 0 7.7542 1.6019 -1.2642 H 0 0 0 0 0 0 6.1564 2.1587 -1.6890 H 0 0 0 0 0 0 6.5124 -0.3087 0.1053 H 0 0 0 0 0 0 6.5537 -0.4023 -1.6345 H 0 0 0 0 0 0 2.7088 -0.5855 -2.1058 H 0 0 0 0 0 0 0.2899 -0.9383 -2.4173 H 0 0 0 0 0 0 1.9375 0.9977 1.8582 H 0 0 0 0 0 0 -2.6350 0.8958 2.2366 H 0 0 0 0 0 0 -2.1715 1.7641 0.7828 H 0 0 0 0 0 0 -2.2385 -1.3055 1.0633 H 0 0 0 0 0 0 -3.4416 -0.3439 0.2199 H 0 0 0 0 0 0 6.6608 2.3763 0.3690 N 0 3 2 0 0 0 5.7658 2.1433 0.7993 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 49 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03856306 > 7_S_11_4_9_8 > 49_R_12_11_10_50 > 49.7581 > 0.000107397 > 1 > 7_S_11_4_9_8 > 49_R_12_11_10_50 > 7_S_11_4_9_8 > 49_R_12_11_10_50 > ZINC03856306-1959 $$$$ ZINC03856308 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.0083 6.6812 -1.1659 C 0 0 0 0 0 0 3.7635 5.8217 -1.3868 C 0 0 0 0 0 0 4.0434 4.5074 -0.9279 O 0 0 0 0 0 0 2.9618 3.5888 -1.0439 C 0 0 2 0 0 0 2.2928 3.9113 -1.8447 H 0 0 0 0 0 0 2.1657 3.6511 0.2740 C 0 0 0 0 0 0 0.9891 2.6984 0.3039 C 0 0 0 0 0 0 -0.3356 3.1833 0.3226 C 0 0 0 0 0 0 -1.4175 2.2812 0.3424 C 0 0 0 0 0 0 -1.1795 0.8930 0.3379 C 0 0 0 0 0 0 0.1420 0.4071 0.3229 C 0 0 0 0 0 0 1.2262 1.3119 0.3106 C 0 0 0 0 0 0 2.5580 0.8241 0.3526 N 0 0 0 0 0 0 3.3078 0.9704 -0.8497 C 0 0 0 0 0 0 3.4859 2.2232 -1.5153 C 0 0 0 0 0 0 4.2254 2.2496 -2.7197 C 0 0 0 0 0 0 4.7826 1.0816 -3.2683 C 0 0 0 0 0 0 4.6065 -0.1465 -2.6132 C 0 0 0 0 0 0 3.8738 -0.1986 -1.4153 C 0 0 0 0 0 0 3.1151 0.2975 1.5242 C 0 0 0 0 0 0 4.0508 -0.4910 1.6229 O 0 0 0 0 0 0 2.3798 0.6854 2.5784 O 0 0 0 0 0 0 2.5734 0.0819 3.8385 C 0 0 0 0 0 0 1.4594 0.6520 4.7377 C 0 0 0 0 0 0 -0.4660 -0.7103 3.9402 C 0 0 0 0 0 0 -0.8191 1.6180 4.6510 C 0 0 0 0 0 0 5.2745 6.7222 -0.1097 H 0 0 0 0 0 0 5.8625 6.2772 -1.7100 H 0 0 0 0 0 0 4.8455 7.7025 -1.5109 H 0 0 0 0 0 0 3.5103 5.8035 -2.4481 H 0 0 0 0 0 0 2.9158 6.2502 -0.8514 H 0 0 0 0 0 0 1.8104 4.6668 0.4460 H 0 0 0 0 0 0 2.8282 3.4247 1.1097 H 0 0 0 0 0 0 -0.5293 4.2471 0.3020 H 0 0 0 0 0 0 -2.4317 2.6572 0.3296 H 0 0 0 0 0 0 -2.0122 0.2037 0.3151 H 0 0 0 0 0 0 0.3228 -0.6585 0.2939 H 0 0 0 0 0 0 4.3789 3.1910 -3.2278 H 0 0 0 0 0 0 5.3486 1.1306 -4.1880 H 0 0 0 0 0 0 5.0341 -1.0480 -3.0285 H 0 0 0 0 0 0 3.7479 -1.1571 -0.9329 H 0 0 0 0 0 0 2.4933 -1.0030 3.7534 H 0 0 0 0 0 0 3.5632 0.3147 4.2347 H 0 0 0 0 0 0 1.4196 0.1192 5.6894 H 0 0 0 0 0 0 1.7287 1.6830 4.9752 H 0 0 0 0 0 0 -0.6754 -1.1415 4.9209 H 0 0 0 0 0 0 -1.4039 -0.6714 3.3834 H 0 0 0 0 0 0 0.1952 -1.3917 3.4034 H 0 0 0 0 0 0 -0.4054 2.6277 4.6327 H 0 0 0 0 0 0 -1.7532 1.6432 4.0869 H 0 0 0 0 0 0 -1.0548 1.3665 5.6866 H 0 0 0 0 0 0 0.1294 0.6430 4.0616 N 0 3 0 0 0 0 0.3060 0.9675 3.1147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 52 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 52 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03856308 > 4_R_3_15_6_5 > 60.5794 > 5.03734e-05 > 1 > 4_R_3_15_6_5 > 4_R_3_15_6_5 > ZINC03856308-1960 $$$$ ZINC03856314 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.2126 7.3640 -8.7407 C 0 0 0 0 0 0 0.4460 6.4030 -7.7434 C 0 0 0 0 0 0 0.4166 6.9467 -6.3021 C 0 0 0 0 0 0 1.5352 6.8115 -4.1062 C 0 0 0 0 0 0 2.3975 5.9356 -3.1841 C 0 0 0 0 0 0 1.6804 4.6230 -2.8187 C 0 0 0 0 0 0 1.2485 3.8947 -4.1017 C 0 0 0 0 0 0 0.4141 4.8157 -5.0138 C 0 0 0 0 0 0 2.5792 3.7804 -2.0302 N 0 0 1 0 0 0 2.6232 3.9214 -0.3160 S 0 0 0 0 0 0 2.4743 5.3507 -0.0073 O 0 0 0 0 0 0 3.7920 3.1522 0.1250 O 0 0 0 0 0 0 1.1422 3.0481 0.1791 C 0 0 0 0 0 0 1.1326 1.6401 0.1629 C 0 0 0 0 0 0 -0.0428 0.9475 0.5155 C 0 0 0 0 0 0 -1.2015 1.6648 0.8823 C 0 0 0 0 0 0 -2.3799 0.9756 1.2349 C 0 0 0 0 0 0 -3.5333 1.6930 1.6075 C 0 0 0 0 0 0 -3.5129 3.1009 1.6313 C 0 0 0 0 0 0 -2.3394 3.7964 1.2808 C 0 0 0 0 0 0 -1.1821 3.0836 0.9040 C 0 0 0 0 0 0 -0.0048 3.7744 0.5520 C 0 0 0 0 0 0 -1.2609 7.5413 -8.4961 H 0 0 0 0 0 0 0.2929 8.3306 -8.7636 H 0 0 0 0 0 0 -0.1800 6.9576 -9.7529 H 0 0 0 0 0 0 1.4759 6.2273 -8.0588 H 0 0 0 0 0 0 -0.0672 5.4436 -7.8114 H 0 0 0 0 0 0 -0.6123 7.0985 -5.9690 H 0 0 0 0 0 0 0.8804 7.9353 -6.3109 H 0 0 0 0 0 0 0.6431 7.1463 -3.5728 H 0 0 0 0 0 0 2.0992 7.7092 -4.3661 H 0 0 0 0 0 0 2.6424 6.4988 -2.2817 H 0 0 0 0 0 0 3.3538 5.7190 -3.6640 H 0 0 0 0 0 0 0.7964 4.8475 -2.2170 H 0 0 0 0 0 0 2.1262 3.5394 -4.6455 H 0 0 0 0 0 0 0.6665 3.0062 -3.8488 H 0 0 0 0 0 0 -0.5341 5.0553 -4.5281 H 0 0 0 0 0 0 0.1659 4.2687 -5.9236 H 0 0 0 0 0 0 2.6958 2.8094 -2.3193 H 0 0 0 0 0 0 2.0285 1.1001 -0.1084 H 0 0 0 0 0 0 -0.0493 -0.1335 0.5113 H 0 0 0 0 0 0 -2.4062 -0.1048 1.2284 H 0 0 0 0 0 0 -4.4333 1.1616 1.8832 H 0 0 0 0 0 0 -4.3977 3.6470 1.9266 H 0 0 0 0 0 0 -2.3343 4.8764 1.3125 H 0 0 0 0 0 0 0.0297 4.8539 0.5711 H 0 0 0 0 0 0 1.1434 6.0754 -5.3394 N 0 3 0 0 0 0 2.0093 5.8138 -5.7925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03856314 > 35.5567 > 0.000100481 > 1 > 9_S_10_6_39 > 9_S_10_6_39 > ZINC03856314-1961 $$$$ ZINC03856324 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 3.4830 -0.5256 -3.4968 C 0 0 0 0 0 0 4.2192 0.5124 -2.8969 C 0 0 0 0 0 0 3.7024 1.1853 -1.7739 C 0 0 0 0 0 0 2.4455 0.8240 -1.2439 C 0 0 0 0 0 0 1.7051 -0.2207 -1.8511 C 0 0 0 0 0 0 2.2275 -0.8906 -2.9766 C 0 0 0 0 0 0 0.3342 -0.6023 -1.3256 C 0 0 0 0 0 0 0.1004 -0.0915 0.1021 C 0 0 0 0 0 0 1.9208 1.5545 -0.0150 C 0 0 0 0 0 0 -0.0526 1.9837 1.4362 C 0 0 0 0 0 0 0.0770 3.4930 1.3661 C 0 0 0 0 0 0 1.0951 4.1586 2.0833 C 0 0 0 0 0 0 1.2360 5.5566 1.9787 C 0 0 0 0 0 0 0.3552 6.3036 1.1635 C 0 0 0 0 0 0 -0.6607 5.6321 0.4511 C 0 0 0 0 0 0 -0.8076 4.2365 0.5567 C 0 0 0 0 0 0 0.5148 7.7880 0.9997 C 0 0 0 0 0 0 0.2617 8.3292 -0.0730 O 0 0 0 0 0 0 0.8922 8.4553 2.0958 N 0 0 0 0 0 0 1.1155 9.8961 2.1483 C 0 0 1 0 0 0 0.3526 10.4172 1.5644 H 0 0 0 0 0 0 1.0969 10.4176 3.6027 C 0 0 0 0 0 0 2.4905 11.0523 3.7636 C 0 0 1 0 0 0 2.5543 11.7636 4.5884 H 0 0 0 0 0 0 3.5631 9.9473 3.8142 C 0 0 0 0 0 0 3.6256 9.4658 2.3515 C 0 0 0 0 0 0 2.5289 10.3135 1.6702 C 0 0 2 0 0 0 2.6236 10.3586 0.5840 H 0 0 0 0 0 0 2.7157 11.6493 2.3811 C 0 0 0 0 0 0 3.8820 -1.0401 -4.3603 H 0 0 0 0 0 0 5.1833 0.7903 -3.3010 H 0 0 0 0 0 0 4.2861 1.9774 -1.3251 H 0 0 0 0 0 0 1.6707 -1.6852 -3.4548 H 0 0 0 0 0 0 0.2220 -1.6880 -1.3554 H 0 0 0 0 0 0 -0.4165 -0.1959 -2.0056 H 0 0 0 0 0 0 0.6987 -0.6683 0.8107 H 0 0 0 0 0 0 -0.9456 -0.2509 0.3697 H 0 0 0 0 0 0 2.1325 2.6186 -0.1343 H 0 0 0 0 0 0 2.4843 1.2106 0.8542 H 0 0 0 0 0 0 -1.1094 1.7453 1.5715 H 0 0 0 0 0 0 0.4678 1.5963 2.3143 H 0 0 0 0 0 0 1.7826 3.6110 2.7134 H 0 0 0 0 0 0 2.0348 6.0516 2.5141 H 0 0 0 0 0 0 -1.3304 6.2009 -0.1816 H 0 0 0 0 0 0 -1.6040 3.7568 0.0048 H 0 0 0 0 0 0 1.0317 7.9327 2.9437 H 0 0 0 0 0 0 0.3189 11.1738 3.7214 H 0 0 0 0 0 0 0.9121 9.6432 4.3481 H 0 0 0 0 0 0 4.5271 10.3537 4.1249 H 0 0 0 0 0 0 3.3005 9.1485 4.5087 H 0 0 0 0 0 0 4.6010 9.6968 1.9205 H 0 0 0 0 0 0 3.4781 8.3912 2.2496 H 0 0 0 0 0 0 1.9694 12.3963 2.1032 H 0 0 0 0 0 0 3.7113 12.0777 2.2493 H 0 0 0 0 0 0 0.4644 1.3434 0.2007 N 0 3 2 0 0 0 0.0111 1.8113 -0.5717 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 55 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 55 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03856324 > 20_S_19_27_22_21 > 23_S_22_29_25_24 > 27_R_20_29_26_28 > 55_R_10_9_8_56 > 59.8369 > 7.19353e-05 > 1 > 20_S_19_27_22_21 > 23_S_22_29_25_24 > 27_R_20_29_26_28 > 55_R_10_9_8_56 > 20_S_19_27_22_21 > 23_S_22_29_25_24 > 27_R_20_29_26_28 > 55_R_10_9_8_56 > ZINC03856324-1962 $$$$ ZINC03856328 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.8116 -0.5117 -0.6235 C 0 0 0 0 0 0 0.3848 0.1312 -1.3363 C 0 0 0 0 0 0 0.4409 1.5259 -1.0676 O 0 0 0 0 0 0 1.1266 2.0019 -0.0167 C 0 0 0 0 0 0 1.7415 1.3032 0.7916 O 0 0 0 0 0 0 1.0929 3.4833 0.0766 C 0 0 0 0 0 0 0.9907 4.3533 -0.9922 C 0 0 0 0 0 0 1.0680 5.6766 -0.6181 O 0 0 0 0 0 0 1.2130 5.7047 0.7522 C 0 0 0 0 0 0 1.2087 4.3721 1.2092 C 0 0 0 0 0 0 1.2954 4.1623 2.6261 C 0 0 0 0 0 0 1.4388 5.2910 3.4857 C 0 0 0 0 0 0 1.4719 6.6150 2.9776 C 0 0 0 0 0 0 1.3455 6.8225 1.5858 C 0 0 0 0 0 0 1.3573 8.1240 1.0452 C 0 0 0 0 0 0 1.5028 9.2349 1.8964 C 0 0 0 0 0 0 1.6369 9.0421 3.2840 C 0 0 0 0 0 0 1.6218 7.7407 3.8244 C 0 0 0 0 0 0 1.5454 5.0928 4.8343 O 0 0 0 0 0 0 1.1792 2.7814 3.2752 C 0 0 0 0 0 0 3.6221 2.7465 3.9072 C 0 0 0 0 0 0 4.6231 1.6388 4.2223 C 0 0 0 0 0 0 3.7316 0.4770 4.6614 C 0 0 0 0 0 0 2.3967 0.6976 3.9317 C 0 0 0 0 0 0 0.8460 4.1550 -2.4679 C 0 0 0 0 0 0 -0.8789 -1.5728 -0.8655 H 0 0 0 0 0 0 -0.7285 -0.4234 0.4594 H 0 0 0 0 0 0 -1.7478 -0.0439 -0.9304 H 0 0 0 0 0 0 0.2781 -0.0009 -2.4133 H 0 0 0 0 0 0 1.3157 -0.3639 -1.0554 H 0 0 0 0 0 0 1.2570 8.2727 -0.0210 H 0 0 0 0 0 0 1.5127 10.2344 1.4842 H 0 0 0 0 0 0 1.7501 9.8982 3.9347 H 0 0 0 0 0 0 1.7285 7.6385 4.8929 H 0 0 0 0 0 0 1.4749 5.9037 5.3220 H 0 0 0 0 0 0 0.7847 2.8649 4.2884 H 0 0 0 0 0 0 0.4227 2.2017 2.7475 H 0 0 0 0 0 0 4.0321 3.5081 3.2417 H 0 0 0 0 0 0 3.3251 3.2330 4.8373 H 0 0 0 0 0 0 5.3490 1.9280 4.9844 H 0 0 0 0 0 0 5.1786 1.3667 3.3228 H 0 0 0 0 0 0 3.5738 0.5207 5.7408 H 0 0 0 0 0 0 4.1769 -0.4943 4.4388 H 0 0 0 0 0 0 1.5672 0.6186 4.6370 H 0 0 0 0 0 0 2.2382 -0.0534 3.1559 H 0 0 0 0 0 0 -0.1374 3.7517 -2.7106 H 0 0 0 0 0 0 0.9596 5.0970 -3.0058 H 0 0 0 0 0 0 1.5993 3.4644 -2.8471 H 0 0 0 0 0 0 2.4665 2.0427 3.3122 N 0 3 0 0 0 0 2.6890 1.8709 2.3361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 49 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03856328 > 46.7824 > 0.000123679 > 1 > ZINC03856328-1963 $$$$ ZINC03856329 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.6511 0.8942 1.6003 C 0 0 0 0 0 0 4.4707 1.3267 2.4886 C 0 0 0 0 0 0 2.9022 -0.4679 1.7839 C 0 0 0 0 0 0 1.6435 -0.8442 0.9808 C 0 0 0 0 0 0 1.9840 1.6927 2.5731 C 0 0 0 0 0 0 2.2100 3.1611 2.9450 C 0 0 0 0 0 0 1.9757 4.2453 2.0368 C 0 0 0 0 0 0 1.6276 4.3085 0.6386 C 0 0 0 0 0 0 1.4789 5.6638 0.4160 C 0 0 0 0 0 0 1.7485 6.4245 1.5335 O 0 0 0 0 0 0 2.0742 5.5525 2.5506 C 0 0 0 0 0 0 2.4452 5.8529 3.8678 C 0 0 0 0 0 0 2.5385 7.1910 4.3004 C 0 0 0 0 0 0 2.9293 7.4743 5.6221 C 0 0 0 0 0 0 3.2269 6.4208 6.5066 C 0 0 0 0 0 0 3.1305 5.0828 6.0748 C 0 0 0 0 0 0 2.7334 4.7853 4.7483 C 0 0 0 0 0 0 2.6103 3.4512 4.2818 C 0 0 0 0 0 0 2.8907 2.4147 5.1289 O 0 0 0 0 0 0 1.1238 6.4723 -0.7913 C 0 0 0 0 0 0 1.5039 3.2408 -0.3841 C 0 0 0 0 0 0 2.1510 2.1929 -0.3234 O 0 0 0 0 0 0 0.6376 3.5460 -1.3621 O 0 0 0 0 0 0 0.4108 2.6522 -2.4438 C 0 0 0 0 0 0 -0.7106 1.6609 -2.1066 C 0 0 0 0 0 0 5.7820 -0.1871 1.5630 H 0 0 0 0 0 0 5.5463 1.2641 0.5793 H 0 0 0 0 0 0 6.5847 1.3008 1.9928 H 0 0 0 0 0 0 4.5810 2.4033 2.6140 H 0 0 0 0 0 0 4.5638 0.8917 3.4854 H 0 0 0 0 0 0 3.7453 -0.9351 1.2770 H 0 0 0 0 0 0 2.8572 -0.9190 2.7771 H 0 0 0 0 0 0 1.5890 -1.9265 0.8525 H 0 0 0 0 0 0 0.7202 -0.5459 1.4777 H 0 0 0 0 0 0 1.6523 -0.4077 -0.0186 H 0 0 0 0 0 0 1.6973 1.1288 3.4615 H 0 0 0 0 0 0 1.0970 1.6482 1.9433 H 0 0 0 0 0 0 2.3141 8.0009 3.6202 H 0 0 0 0 0 0 3.0023 8.5000 5.9562 H 0 0 0 0 0 0 3.5285 6.6429 7.5210 H 0 0 0 0 0 0 3.3667 4.3062 6.7853 H 0 0 0 0 0 0 3.0108 2.7068 6.0237 H 0 0 0 0 0 0 0.0823 6.3135 -1.0719 H 0 0 0 0 0 0 1.2581 7.5387 -0.6058 H 0 0 0 0 0 0 1.7496 6.2026 -1.6420 H 0 0 0 0 0 0 0.1228 3.2421 -3.3143 H 0 0 0 0 0 0 1.3258 2.1243 -2.7176 H 0 0 0 0 0 0 -1.6369 2.1845 -1.8674 H 0 0 0 0 0 0 -0.9122 1.0057 -2.9545 H 0 0 0 0 0 0 -0.4484 1.0314 -1.2567 H 0 0 0 0 0 0 3.1319 1.0016 1.9101 N 0 3 0 0 0 0 3.1228 1.3848 0.9673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 51 1 0 0 0 6 18 2 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03856329 > 33.8113 > 5.62088e-05 > 1 > ZINC03856329-1964 $$$$ ZINC03856330 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.7806 -0.1848 3.7221 C 0 0 0 0 0 0 3.4071 0.6905 2.5191 C 0 0 0 0 0 0 1.9953 0.7964 2.3919 O 0 0 0 0 0 0 1.3163 1.7768 3.0073 C 0 0 0 0 0 0 1.8295 2.6384 3.7244 O 0 0 0 0 0 0 -0.1415 1.7399 2.7261 C 0 0 0 0 0 0 -0.7265 1.2619 1.5689 C 0 0 0 0 0 0 -2.0932 1.4350 1.5454 O 0 0 0 0 0 0 -2.4477 2.0387 2.7326 C 0 0 0 0 0 0 -1.2723 2.2145 3.4886 C 0 0 0 0 0 0 -1.4124 2.7807 4.7989 C 0 0 0 0 0 0 -2.7023 3.1974 5.2403 C 0 0 0 0 0 0 -3.8553 3.0314 4.4311 C 0 0 0 0 0 0 -3.7237 2.4293 3.1594 C 0 0 0 0 0 0 -4.8487 2.2326 2.3336 C 0 0 0 0 0 0 -6.1205 2.6443 2.7725 C 0 0 0 0 0 0 -6.2644 3.2521 4.0337 C 0 0 0 0 0 0 -5.1398 3.4459 4.8605 C 0 0 0 0 0 0 -2.8265 3.7790 6.4719 O 0 0 0 0 0 0 -0.2498 2.9039 5.7857 C 0 0 0 0 0 0 -0.2075 5.4099 5.6135 C 0 0 0 0 0 0 0.7005 6.6124 5.2980 C 0 0 0 0 0 0 1.8930 6.6949 6.2657 C 0 0 0 0 0 0 2.6474 5.3550 6.2591 C 0 0 0 0 0 0 1.7036 4.1812 6.5709 C 0 0 0 0 0 0 2.8209 7.8688 5.9219 C 0 0 0 0 0 0 -0.1813 0.6286 0.3281 C 0 0 0 0 0 0 3.4328 0.2505 4.6586 H 0 0 0 0 0 0 3.3476 -1.1815 3.6306 H 0 0 0 0 0 0 4.8625 -0.3009 3.7923 H 0 0 0 0 0 0 3.7949 0.2363 1.6069 H 0 0 0 0 0 0 3.8724 1.6746 2.5958 H 0 0 0 0 0 0 -4.7384 1.7689 1.3631 H 0 0 0 0 0 0 -6.9851 2.4949 2.1405 H 0 0 0 0 0 0 -7.2433 3.5685 4.3665 H 0 0 0 0 0 0 -5.2949 3.9156 5.8190 H 0 0 0 0 0 0 -3.7343 3.8814 6.7290 H 0 0 0 0 0 0 -0.6143 2.8571 6.8126 H 0 0 0 0 0 0 0.3755 2.0163 5.6944 H 0 0 0 0 0 0 -1.0009 5.3805 4.8661 H 0 0 0 0 0 0 -0.6926 5.5478 6.5816 H 0 0 0 0 0 0 0.1161 7.5330 5.3502 H 0 0 0 0 0 0 1.0596 6.5429 4.2694 H 0 0 0 0 0 0 1.5066 6.8674 7.2725 H 0 0 0 0 0 0 3.4549 5.3800 6.9934 H 0 0 0 0 0 0 3.1254 5.1982 5.2901 H 0 0 0 0 0 0 1.3266 4.2653 7.5921 H 0 0 0 0 0 0 2.2668 3.2476 6.5189 H 0 0 0 0 0 0 3.2495 7.7684 4.9238 H 0 0 0 0 0 0 2.2861 8.8193 5.9558 H 0 0 0 0 0 0 3.6484 7.9403 6.6294 H 0 0 0 0 0 0 0.2086 -0.3672 0.5398 H 0 0 0 0 0 0 0.6258 1.2264 -0.0956 H 0 0 0 0 0 0 -0.9537 0.5265 -0.4352 H 0 0 0 0 0 0 0.5651 4.1369 5.6168 N 0 3 0 0 0 0 0.9843 4.0287 4.6983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 55 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03856330 > 37.2958 > 9.41879e-05 > 1 > ZINC03856330-1965 $$$$ ZINC03856336 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 9.6539 -4.9637 0.6078 C 0 0 0 0 0 0 8.1312 -4.8291 0.5544 C 0 0 0 0 0 0 7.8133 -3.6048 -0.0920 O 0 0 0 0 0 0 6.4865 -3.2834 -0.2725 C 0 0 0 0 0 0 6.2108 -2.0838 -0.9541 C 0 0 0 0 0 0 4.8862 -1.6712 -1.1882 C 0 0 0 0 0 0 3.7973 -2.4560 -0.7377 C 0 0 0 0 0 0 4.0747 -3.6628 -0.0505 C 0 0 0 0 0 0 5.4021 -4.0730 0.1788 C 0 0 0 0 0 0 2.4479 -2.0331 -0.9702 N 0 0 0 0 0 0 1.4424 -2.8353 -1.3604 C 0 0 0 0 0 0 1.4901 -4.0398 -1.5803 O 0 0 0 0 0 0 0.1338 -2.0630 -1.4807 C 0 0 0 0 0 0 0.5498 -0.6157 -1.1857 C 0 0 2 0 0 0 0.4650 -0.0048 -2.0865 H 0 0 0 0 0 0 2.0129 -0.7746 -0.8106 C 0 0 0 0 0 0 2.5975 0.1611 -0.2708 O 0 0 0 0 0 0 -0.2959 1.4768 -0.1207 C 0 0 0 0 0 0 -0.9024 1.9821 1.1685 C 0 0 0 0 0 0 -2.3104 2.1377 1.2846 C 0 0 0 0 0 0 -2.8867 2.5851 2.4957 C 0 0 0 0 0 0 -2.0260 2.8670 3.5676 C 0 0 0 0 0 0 -0.6601 2.7206 3.4559 C 0 0 0 0 0 0 -0.0585 2.2802 2.2671 C 0 0 0 0 0 0 -0.0684 3.0568 4.6279 O 0 0 0 0 0 0 -1.1109 3.4456 5.4884 C 0 0 0 0 0 0 -2.3355 3.3018 4.8136 O 0 0 0 0 0 0 10.0810 -4.9639 -0.3953 H 0 0 0 0 0 0 10.1000 -4.1370 1.1611 H 0 0 0 0 0 0 9.9478 -5.8922 1.0973 H 0 0 0 0 0 0 7.7266 -4.8415 1.5676 H 0 0 0 0 0 0 7.7079 -5.6717 0.0052 H 0 0 0 0 0 0 7.0331 -1.4757 -1.3030 H 0 0 0 0 0 0 4.7297 -0.7438 -1.7198 H 0 0 0 0 0 0 3.2778 -4.2986 0.3081 H 0 0 0 0 0 0 5.5634 -5.0026 0.7031 H 0 0 0 0 0 0 -0.5926 -2.4662 -0.7741 H 0 0 0 0 0 0 -0.2637 -2.1792 -2.4904 H 0 0 0 0 0 0 0.6654 1.9683 -0.2849 H 0 0 0 0 0 0 -0.9378 1.7390 -0.9639 H 0 0 0 0 0 0 -2.9671 1.9300 0.4509 H 0 0 0 0 0 0 -3.9549 2.7158 2.6019 H 0 0 0 0 0 0 1.0182 2.1889 2.2161 H 0 0 0 0 0 0 -0.9756 4.4878 5.7825 H 0 0 0 0 0 0 -1.1069 2.8201 6.3825 H 0 0 0 0 0 0 -0.1365 0.0111 -0.0272 N 0 3 0 0 0 0 0.4362 -0.1507 0.7937 H 0 0 0 0 0 0 -1.0506 -0.3892 0.1226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 46 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03856336 > 14_R_46_16_13_15 > 25.5051 > 7.94356e-05 > 1 > 14_R_46_16_13_15 > 14_R_46_16_13_15 > ZINC03856336-1966 $$$$ ZINC03856337 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 12.7696 4.4718 -4.5349 C 0 0 0 0 0 0 11.7730 3.3491 -4.2417 C 0 0 0 0 0 0 10.5419 3.9366 -3.8454 O 0 0 0 0 0 0 9.4870 3.1058 -3.5400 C 0 0 0 0 0 0 8.2778 3.7243 -3.1723 C 0 0 0 0 0 0 7.1430 2.9599 -2.8439 C 0 0 0 0 0 0 7.1961 1.5456 -2.8737 C 0 0 0 0 0 0 8.4123 0.9228 -3.2435 C 0 0 0 0 0 0 9.5445 1.6920 -3.5735 C 0 0 0 0 0 0 6.0477 0.7581 -2.5394 N 0 0 0 0 0 0 5.6032 -0.2861 -3.2588 C 0 0 0 0 0 0 6.0665 -0.7199 -4.3068 O 0 0 0 0 0 0 4.3524 -0.8945 -2.6361 C 0 0 0 0 0 0 4.1703 -0.0825 -1.3467 C 0 0 1 0 0 0 4.3569 -0.7111 -0.4738 H 0 0 0 0 0 0 5.2670 0.9622 -1.4678 C 0 0 0 0 0 0 5.2579 1.9291 -0.7105 O 0 0 0 0 0 0 2.3959 0.8434 0.1441 C 0 0 0 0 0 0 1.1462 1.6929 0.1019 C 0 0 0 0 0 0 -0.1354 1.0797 0.0609 C 0 0 0 0 0 0 -1.3074 1.8677 -0.0055 C 0 0 0 0 0 0 -1.1599 3.2630 -0.0289 C 0 0 0 0 0 0 0.0817 3.8597 0.0149 C 0 0 0 0 0 0 1.2627 3.1050 0.0827 C 0 0 0 0 0 0 -0.0586 5.2072 -0.0207 O 0 0 0 0 0 0 -1.4435 5.4494 -0.0674 C 0 0 0 0 0 0 -2.1202 4.2177 -0.0917 O 0 0 0 0 0 0 12.9327 5.0898 -3.6518 H 0 0 0 0 0 0 13.7338 4.0681 -4.8443 H 0 0 0 0 0 0 12.4053 5.1185 -5.3334 H 0 0 0 0 0 0 12.1637 2.7106 -3.4479 H 0 0 0 0 0 0 11.6344 2.7394 -5.1359 H 0 0 0 0 0 0 8.2262 4.8033 -3.1449 H 0 0 0 0 0 0 6.2395 3.4848 -2.5717 H 0 0 0 0 0 0 8.4964 -0.1541 -3.2859 H 0 0 0 0 0 0 10.4483 1.1720 -3.8526 H 0 0 0 0 0 0 4.5256 -1.9531 -2.4352 H 0 0 0 0 0 0 3.5193 -0.8063 -3.3346 H 0 0 0 0 0 0 3.1507 1.3418 0.7561 H 0 0 0 0 0 0 2.1809 -0.1154 0.6197 H 0 0 0 0 0 0 -0.2424 0.0040 0.0911 H 0 0 0 0 0 0 -2.2915 1.4204 -0.0312 H 0 0 0 0 0 0 2.2176 3.6112 0.1273 H 0 0 0 0 0 0 -1.6900 6.0232 -0.9620 H 0 0 0 0 0 0 -1.7476 6.0163 0.8142 H 0 0 0 0 0 0 2.8771 0.6396 -1.2378 N 0 3 0 0 0 0 2.1470 0.1678 -1.7504 H 0 0 0 0 0 0 3.0070 1.5676 -1.6242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 46 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03856337 > 14_S_46_16_13_15 > 25.7977 > 5.62696e-05 > 1 > 14_S_46_16_13_15 > 14_S_46_16_13_15 > ZINC03856337-1967 $$$$ ZINC03856341 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 3.9144 -0.2703 -1.7108 C 0 0 0 0 0 0 3.1651 1.0379 -1.4088 C 0 0 0 0 0 0 3.6037 1.2868 1.0400 C 0 0 0 0 0 0 3.1166 0.7869 2.4106 C 0 0 0 0 0 0 1.3931 1.9340 0.0836 C 0 0 0 0 0 0 0.1770 1.0196 0.1750 C 0 0 0 0 0 0 0.3905 -0.1925 0.1724 O 0 0 0 0 0 0 -1.0270 1.6094 0.2442 N 0 0 0 0 0 0 -2.2690 1.0563 0.3623 C 0 0 0 0 0 0 -3.4758 1.7462 0.3353 C 0 0 0 0 0 0 -4.6163 0.8784 0.5434 C 0 0 0 0 0 0 -4.2591 -0.4362 0.6645 C 0 0 0 0 0 0 -2.5480 -0.6626 0.5809 S 0 0 0 0 0 0 -6.0027 1.3350 0.6383 C 0 0 0 0 0 0 -6.4427 2.0431 1.7768 C 0 0 0 0 0 0 -7.7784 2.4810 1.8663 C 0 0 0 0 0 0 -8.6804 2.2077 0.8198 C 0 0 0 0 0 0 -8.2474 1.4929 -0.3138 C 0 0 0 0 0 0 -6.9116 1.0544 -0.4026 C 0 0 0 0 0 0 -3.5233 3.2085 0.1206 C 0 0 0 0 0 0 -2.5490 3.9540 0.2789 O 0 0 0 0 0 0 -4.7088 3.6649 -0.3210 O 0 0 0 0 0 0 -4.9392 5.0494 -0.5398 C 0 0 0 0 0 0 -5.5122 5.7003 0.7248 C 0 0 0 0 0 0 4.8068 -0.3992 -1.0985 H 0 0 0 0 0 0 3.2747 -1.1420 -1.5624 H 0 0 0 0 0 0 4.2424 -0.2890 -2.7515 H 0 0 0 0 0 0 2.3554 1.1172 -2.1370 H 0 0 0 0 0 0 3.8121 1.9019 -1.5715 H 0 0 0 0 0 0 4.5244 0.7531 0.8044 H 0 0 0 0 0 0 3.8736 2.3432 1.0911 H 0 0 0 0 0 0 3.8971 0.9106 3.1631 H 0 0 0 0 0 0 2.2415 1.3296 2.7691 H 0 0 0 0 0 0 2.8616 -0.2738 2.3832 H 0 0 0 0 0 0 1.2893 2.6112 -0.7659 H 0 0 0 0 0 0 1.4252 2.5586 0.9774 H 0 0 0 0 0 0 -1.0465 2.6236 0.2200 H 0 0 0 0 0 0 -4.9101 -1.2852 0.8223 H 0 0 0 0 0 0 -5.7558 2.2515 2.5839 H 0 0 0 0 0 0 -8.1131 3.0236 2.7388 H 0 0 0 0 0 0 -9.7061 2.5417 0.8887 H 0 0 0 0 0 0 -8.9410 1.2794 -1.1144 H 0 0 0 0 0 0 -6.5836 0.5069 -1.2744 H 0 0 0 0 0 0 -4.0325 5.5619 -0.8648 H 0 0 0 0 0 0 -5.6579 5.1466 -1.3538 H 0 0 0 0 0 0 -6.4398 5.2133 1.0275 H 0 0 0 0 0 0 -4.8111 5.6376 1.5572 H 0 0 0 0 0 0 -5.7310 6.7542 0.5525 H 0 0 0 0 0 0 2.5974 1.0709 -0.0342 N 0 3 0 0 0 0 2.1721 0.1539 0.1124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 49 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03856341 > 19.2472 > 0.000141394 > 1 > ZINC03856341-1968 $$$$ ZINC03856342 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -5.5321 5.5056 1.4933 C 0 0 0 0 0 0 -4.9209 5.1584 0.1306 C 0 0 0 0 0 0 -4.7184 3.7565 0.0237 O 0 0 0 0 0 0 -3.5566 3.1824 0.3834 C 0 0 0 0 0 0 -2.5785 3.8470 0.7462 O 0 0 0 0 0 0 -3.5378 1.7099 0.2482 C 0 0 0 0 0 0 -4.6973 0.8434 0.2090 C 0 0 0 0 0 0 -4.3635 -0.4705 0.0280 C 0 0 0 0 0 0 -2.6539 -0.7092 -0.0517 S 0 0 0 0 0 0 -2.3426 1.0062 0.1505 C 0 0 0 0 0 0 -1.0894 1.5438 0.2058 N 0 0 0 0 0 0 0.1079 0.9609 0.0362 C 0 0 0 0 0 0 0.3033 -0.2181 -0.2516 O 0 0 0 0 0 0 1.3359 1.8459 0.2033 C 0 0 0 0 0 0 3.8296 1.7219 0.1317 C 0 0 0 0 0 0 5.0232 0.7727 -0.0931 C 0 0 0 0 0 0 6.3427 1.5589 -0.1349 C 0 0 0 0 0 0 5.0977 -0.3335 0.9754 C 0 0 0 0 0 0 -6.0797 1.2959 0.3640 C 0 0 0 0 0 0 -6.5511 1.7252 1.6228 C 0 0 0 0 0 0 -7.8829 2.1598 1.7699 C 0 0 0 0 0 0 -8.7494 2.1616 0.6598 C 0 0 0 0 0 0 -8.2851 1.7248 -0.5960 C 0 0 0 0 0 0 -6.9534 1.2895 -0.7426 C 0 0 0 0 0 0 -6.4773 4.9821 1.6411 H 0 0 0 0 0 0 -4.8641 5.2327 2.3103 H 0 0 0 0 0 0 -5.7296 6.5751 1.5678 H 0 0 0 0 0 0 -3.9955 5.7124 -0.0336 H 0 0 0 0 0 0 -5.6069 5.4608 -0.6609 H 0 0 0 0 0 0 -5.0320 -1.3179 -0.0402 H 0 0 0 0 0 0 -1.0948 2.5355 0.4207 H 0 0 0 0 0 0 1.3028 2.6590 -0.5238 H 0 0 0 0 0 0 1.3398 2.2809 1.2042 H 0 0 0 0 0 0 3.8609 2.5343 -0.5970 H 0 0 0 0 0 0 3.8957 2.1821 1.1196 H 0 0 0 0 0 0 4.9112 0.2926 -1.0676 H 0 0 0 0 0 0 6.5427 2.0662 0.8103 H 0 0 0 0 0 0 7.1892 0.8995 -0.3347 H 0 0 0 0 0 0 6.3366 2.3153 -0.9213 H 0 0 0 0 0 0 4.2222 -0.9830 0.9689 H 0 0 0 0 0 0 5.9628 -0.9776 0.8055 H 0 0 0 0 0 0 5.2026 0.0811 1.9796 H 0 0 0 0 0 0 -5.8917 1.7218 2.4783 H 0 0 0 0 0 0 -8.2418 2.4887 2.7347 H 0 0 0 0 0 0 -9.7721 2.4929 0.7723 H 0 0 0 0 0 0 -8.9517 1.7219 -1.4466 H 0 0 0 0 0 0 -6.6013 0.9558 -1.7081 H 0 0 0 0 0 0 2.5405 1.0165 -0.0035 N 0 3 0 0 0 0 2.4469 0.5922 -0.9172 H 0 0 0 0 0 0 2.4802 0.2506 0.6547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03856342 > 5.35711 > 9.64585e-05 > 1 > ZINC03856342-1969 $$$$ ZINC03856351 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.1867 -0.8063 1.0092 C 0 0 0 0 0 0 0.9854 0.3159 0.6572 O 0 0 0 0 0 0 0.3586 1.4254 0.1188 C 0 0 0 0 0 0 -1.0286 1.4584 -0.1780 C 0 0 0 0 0 0 -1.6144 2.5955 -0.7640 C 0 0 0 0 0 0 -0.8241 3.7166 -1.0667 C 0 0 0 0 0 0 0.5514 3.7003 -0.7770 C 0 0 0 0 0 0 1.1498 2.5696 -0.1789 C 0 0 0 0 0 0 2.4782 2.6028 0.0884 N 0 0 0 0 0 0 3.0372 2.2146 1.3808 C 0 0 0 0 0 0 4.0598 1.0778 1.2192 C 0 0 0 0 0 0 4.4890 1.8181 -1.1041 C 0 0 0 0 0 0 3.4619 2.9510 -0.9313 C 0 0 0 0 0 0 6.1852 0.4426 0.0867 C 0 0 0 0 0 0 7.2130 0.6859 1.2057 C 0 0 1 0 0 0 6.8174 0.3476 2.1654 H 0 0 0 0 0 0 8.5642 0.0037 0.9486 C 0 0 0 0 0 0 9.3126 0.1334 2.1467 O 0 0 0 0 0 0 10.5789 -0.4074 2.1905 C 0 0 0 0 0 0 11.1995 -1.0796 1.1067 C 0 0 0 0 0 0 12.5015 -1.6007 1.2456 C 0 0 0 0 0 0 13.1955 -1.4582 2.4603 C 0 0 0 0 0 0 12.5878 -0.7932 3.5396 C 0 0 0 0 0 0 11.2866 -0.2717 3.4026 C 0 0 0 0 0 0 14.4446 -1.9600 2.5891 F 0 0 0 0 0 0 7.4182 2.0868 1.2510 O 0 0 0 0 0 0 -0.5728 -0.5420 1.7465 H 0 0 0 0 0 0 -0.2950 -1.2443 0.1339 H 0 0 0 0 0 0 0.8197 -1.5747 1.4528 H 0 0 0 0 0 0 -1.6744 0.6185 0.0261 H 0 0 0 0 0 0 -2.6729 2.6060 -0.9844 H 0 0 0 0 0 0 -1.2740 4.5909 -1.5157 H 0 0 0 0 0 0 1.1404 4.5771 -1.0021 H 0 0 0 0 0 0 3.5130 3.0890 1.8280 H 0 0 0 0 0 0 2.2482 1.9214 2.0761 H 0 0 0 0 0 0 3.5500 0.1605 0.9205 H 0 0 0 0 0 0 4.5264 0.8787 2.1843 H 0 0 0 0 0 0 4.0040 0.9501 -1.5549 H 0 0 0 0 0 0 5.2675 2.1438 -1.7959 H 0 0 0 0 0 0 2.9726 3.1461 -1.8879 H 0 0 0 0 0 0 3.9574 3.8800 -0.6435 H 0 0 0 0 0 0 5.8080 -0.5816 0.1008 H 0 0 0 0 0 0 6.6887 0.5732 -0.8732 H 0 0 0 0 0 0 8.4098 -1.0542 0.7283 H 0 0 0 0 0 0 9.0806 0.4594 0.1012 H 0 0 0 0 0 0 10.7067 -1.2125 0.1566 H 0 0 0 0 0 0 12.9762 -2.1127 0.4214 H 0 0 0 0 0 0 13.1242 -0.6860 4.4710 H 0 0 0 0 0 0 10.8303 0.2366 4.2394 H 0 0 0 0 0 0 8.1872 2.2422 1.7956 H 0 0 0 0 0 0 5.0839 1.4287 0.2008 N 0 3 0 0 0 0 5.5709 2.2484 0.5542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03856351 > 15_S_26_17_14_16 > 43.0642 > 6.00648e-05 > 1 > 15_S_26_17_14_16 > 15_S_26_17_14_16 > ZINC03856351-1970 $$$$ ZINC03856352 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.1848 -4.4591 -0.5863 C 0 0 0 0 0 0 -1.8720 -3.9206 -0.4984 O 0 0 0 0 0 0 -0.8088 -4.7139 -0.8912 C 0 0 0 0 0 0 -0.9781 -6.0034 -1.4586 C 0 0 0 0 0 0 0.1322 -6.7571 -1.8817 C 0 0 0 0 0 0 1.4289 -6.2339 -1.7489 C 0 0 0 0 0 0 1.6135 -4.9586 -1.1870 C 0 0 0 0 0 0 0.5086 -4.1964 -0.7482 C 0 0 0 0 0 0 0.7362 -2.9750 -0.2063 N 0 0 0 0 0 0 0.1357 -2.5414 1.0525 C 0 0 0 0 0 0 -0.6847 -1.2557 0.8570 C 0 0 0 0 0 0 0.7243 -0.6743 -1.0939 C 0 0 0 0 0 0 1.5372 -1.9650 -0.8896 C 0 0 0 0 0 0 -0.5489 1.1082 0.0846 C 0 0 0 0 0 0 -0.4133 1.8596 1.4204 C 0 0 2 0 0 0 -1.0701 1.4187 2.1730 H 0 0 0 0 0 0 -0.7136 3.3610 1.3064 C 0 0 0 0 0 0 -0.7628 3.8614 2.6329 O 0 0 0 0 0 0 -1.0281 5.2003 2.8192 C 0 0 0 0 0 0 -1.2441 6.1268 1.7672 C 0 0 0 0 0 0 -1.5092 7.4804 2.0558 C 0 0 0 0 0 0 -1.5618 7.9231 3.3895 C 0 0 0 0 0 0 -1.3488 7.0114 4.4382 C 0 0 0 0 0 0 -1.0836 5.6581 4.1517 C 0 0 0 0 0 0 -1.8167 9.2228 3.6617 F 0 0 0 0 0 0 0.9351 1.7003 1.8241 O 0 0 0 0 0 0 -3.2877 -5.3640 0.0144 H 0 0 0 0 0 0 -3.8998 -3.7303 -0.2051 H 0 0 0 0 0 0 -3.4590 -4.6771 -1.6195 H 0 0 0 0 0 0 -1.9544 -6.4433 -1.5909 H 0 0 0 0 0 0 -0.0125 -7.7384 -2.3122 H 0 0 0 0 0 0 2.2822 -6.8131 -2.0727 H 0 0 0 0 0 0 2.6187 -4.5791 -1.0782 H 0 0 0 0 0 0 0.9349 -2.3722 1.7762 H 0 0 0 0 0 0 -0.4869 -3.3293 1.4809 H 0 0 0 0 0 0 -1.0378 -0.9075 1.8280 H 0 0 0 0 0 0 -1.5712 -1.4694 0.2577 H 0 0 0 0 0 0 -0.0697 -0.8533 -1.8215 H 0 0 0 0 0 0 1.3745 0.0950 -1.5138 H 0 0 0 0 0 0 2.4346 -1.7662 -0.3010 H 0 0 0 0 0 0 1.8796 -2.3353 -1.8582 H 0 0 0 0 0 0 -0.0658 1.7039 -0.6924 H 0 0 0 0 0 0 -1.5933 1.0001 -0.2137 H 0 0 0 0 0 0 0.0478 3.8710 0.7128 H 0 0 0 0 0 0 -1.6818 3.5102 0.8247 H 0 0 0 0 0 0 -1.2130 5.8338 0.7297 H 0 0 0 0 0 0 -1.6736 8.1878 1.2562 H 0 0 0 0 0 0 -1.3902 7.3554 5.4614 H 0 0 0 0 0 0 -0.9223 4.9673 4.9664 H 0 0 0 0 0 0 1.0902 2.3140 2.5395 H 0 0 0 0 0 0 0.1266 -0.2079 0.1841 N 0 3 0 0 0 0 0.9017 -0.0002 0.8086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03856352 > 15_R_26_17_14_16 > 43.0642 > 8.63418e-05 > 1 > 15_R_26_17_14_16 > 15_R_26_17_14_16 > ZINC03856352-1971 $$$$ ZINC03856355 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.5239 1.4076 -6.7787 C 0 0 0 0 0 0 1.6184 0.2573 -6.3260 C 0 0 0 0 0 0 1.0580 0.4895 -4.9358 C 0 0 0 0 0 0 -0.1677 1.1631 -4.7692 C 0 0 0 0 0 0 -0.6837 1.3816 -3.4779 C 0 0 0 0 0 0 0.0123 0.9352 -2.3368 C 0 0 0 0 0 0 1.2466 0.2596 -2.5102 C 0 0 0 0 0 0 1.7635 0.0406 -3.8020 C 0 0 0 0 0 0 -0.5675 1.1939 -1.1140 O 0 0 0 0 0 0 0.1023 0.7518 0.0546 C 0 0 0 0 0 0 -0.7774 1.1773 1.2380 C 0 0 1 0 0 0 -1.8126 0.8967 1.0338 H 0 0 0 0 0 0 -0.3174 0.5886 2.5828 C 0 0 0 0 0 0 -0.0879 1.4447 4.9077 C 0 0 0 0 0 0 -0.7147 2.3946 5.9420 C 0 0 0 0 0 0 -2.1079 2.0447 6.2268 N 0 0 0 0 0 0 -2.9596 1.8977 5.0452 C 0 0 0 0 0 0 -2.3308 0.9549 4.0041 C 0 0 0 0 0 0 -2.6125 2.0587 7.4857 C 0 0 0 0 0 0 -3.8954 2.5969 7.7446 C 0 0 0 0 0 0 -4.4176 2.6091 9.0527 C 0 0 0 0 0 0 -3.6659 2.0818 10.1169 C 0 0 0 0 0 0 -2.3908 1.5428 9.8731 C 0 0 0 0 0 0 -1.8663 1.5315 8.5659 C 0 0 0 0 0 0 -4.1682 2.0917 11.3720 F 0 0 0 0 0 0 -0.6927 2.5846 1.3767 O 0 0 0 0 0 0 1.9786 2.3515 -6.8037 H 0 0 0 0 0 0 3.3728 1.5297 -6.1055 H 0 0 0 0 0 0 2.9163 1.2239 -7.7791 H 0 0 0 0 0 0 2.1744 -0.6811 -6.3400 H 0 0 0 0 0 0 0.7955 0.1331 -7.0314 H 0 0 0 0 0 0 -0.7152 1.5161 -5.6316 H 0 0 0 0 0 0 -1.6252 1.8990 -3.3657 H 0 0 0 0 0 0 1.8235 -0.1024 -1.6740 H 0 0 0 0 0 0 2.7071 -0.4723 -3.9223 H 0 0 0 0 0 0 0.1962 -0.3356 0.0324 H 0 0 0 0 0 0 1.1027 1.1824 0.1317 H 0 0 0 0 0 0 -0.5417 -0.4772 2.6550 H 0 0 0 0 0 0 0.7690 0.6806 2.6412 H 0 0 0 0 0 0 0.0365 0.4518 5.3438 H 0 0 0 0 0 0 0.9087 1.8069 4.6493 H 0 0 0 0 0 0 -0.6940 3.4190 5.5650 H 0 0 0 0 0 0 -0.1051 2.4091 6.8464 H 0 0 0 0 0 0 -3.1346 2.8842 4.6115 H 0 0 0 0 0 0 -3.9394 1.5041 5.3235 H 0 0 0 0 0 0 -2.9438 0.9595 3.1020 H 0 0 0 0 0 0 -2.3400 -0.0676 4.3864 H 0 0 0 0 0 0 -4.4919 3.0257 6.9538 H 0 0 0 0 0 0 -5.3948 3.0264 9.2469 H 0 0 0 0 0 0 -1.8200 1.1356 10.6948 H 0 0 0 0 0 0 -0.8921 1.0940 8.4120 H 0 0 0 0 0 0 -0.7670 2.9569 0.4996 H 0 0 0 0 0 0 -0.9350 1.3535 3.6930 N 0 3 0 0 0 0 -0.9817 2.2892 3.2960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03856355 > 11_R_26_10_13_12 > 34.268 > 9.83703e-05 > 1 > 11_R_26_10_13_12 > 11_R_26_10_13_12 > ZINC03856355-1972 $$$$ ZINC03856356 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.5029 1.2636 -8.1793 C 0 0 0 0 0 0 3.5583 0.2024 -7.6052 C 0 0 0 0 0 0 3.0812 0.5617 -6.2109 C 0 0 0 0 0 0 1.9052 1.3170 -6.0371 C 0 0 0 0 0 0 1.4665 1.6531 -4.7423 C 0 0 0 0 0 0 2.1916 1.2444 -3.6053 C 0 0 0 0 0 0 3.3761 0.4865 -3.7862 C 0 0 0 0 0 0 3.8154 0.1498 -5.0814 C 0 0 0 0 0 0 1.6877 1.6186 -2.3788 O 0 0 0 0 0 0 2.4000 1.2364 -1.2142 C 0 0 0 0 0 0 1.6077 1.7970 -0.0255 C 0 0 2 0 0 0 1.3559 2.8408 -0.2232 H 0 0 0 0 0 0 2.3489 1.6691 1.3165 C 0 0 0 0 0 0 1.0660 3.2512 2.7516 C 0 0 0 0 0 0 -0.0677 3.3328 3.7869 C 0 0 0 0 0 0 0.2217 2.5212 4.9708 N 0 0 0 0 0 0 0.5930 1.1330 4.6900 C 0 0 0 0 0 0 1.7142 1.0423 3.6390 C 0 0 0 0 0 0 -0.0333 2.9619 6.2280 C 0 0 0 0 0 0 -0.6094 2.1019 7.1928 C 0 0 0 0 0 0 -0.8720 2.5617 8.4980 C 0 0 0 0 0 0 -0.5602 3.8848 8.8556 C 0 0 0 0 0 0 0.0138 4.7489 7.9071 C 0 0 0 0 0 0 0.2754 4.2912 6.6009 C 0 0 0 0 0 0 -0.8106 4.3252 10.1090 F 0 0 0 0 0 0 0.4144 1.0460 0.1127 O 0 0 0 0 0 0 4.0104 2.2341 -8.2466 H 0 0 0 0 0 0 5.3896 1.3810 -7.5559 H 0 0 0 0 0 0 4.8343 0.9890 -9.1810 H 0 0 0 0 0 0 4.0597 -0.7660 -7.5777 H 0 0 0 0 0 0 2.6957 0.0790 -8.2617 H 0 0 0 0 0 0 1.3368 1.6430 -6.8966 H 0 0 0 0 0 0 0.5630 2.2331 -4.6246 H 0 0 0 0 0 0 3.9718 0.1478 -2.9534 H 0 0 0 0 0 0 4.7213 -0.4259 -5.2077 H 0 0 0 0 0 0 3.3989 1.6762 -1.2364 H 0 0 0 0 0 0 2.5027 0.1516 -1.1438 H 0 0 0 0 0 0 2.7902 0.6718 1.3683 H 0 0 0 0 0 0 3.1762 2.3773 1.3902 H 0 0 0 0 0 0 1.9559 3.7492 3.1411 H 0 0 0 0 0 0 0.7680 3.7923 1.8528 H 0 0 0 0 0 0 -0.9989 2.9705 3.3470 H 0 0 0 0 0 0 -0.2579 4.3755 4.0445 H 0 0 0 0 0 0 -0.2933 0.5937 4.3503 H 0 0 0 0 0 0 0.9291 0.6326 5.6003 H 0 0 0 0 0 0 1.8715 -0.0049 3.3748 H 0 0 0 0 0 0 2.6500 1.4055 4.0681 H 0 0 0 0 0 0 -0.8772 1.0854 6.9471 H 0 0 0 0 0 0 -1.3175 1.9036 9.2297 H 0 0 0 0 0 0 0.2547 5.7633 8.1896 H 0 0 0 0 0 0 0.7332 4.9759 5.9039 H 0 0 0 0 0 0 0.0489 0.9382 -0.7637 H 0 0 0 0 0 0 1.3845 1.8374 2.4304 N 0 3 0 0 0 0 0.5400 1.4321 2.0331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03856356 > 11_S_26_10_13_12 > 34.2676 > 9.45239e-05 > 1 > 11_S_26_10_13_12 > 11_S_26_10_13_12 > ZINC03856356-1973 $$$$ ZINC03856357 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.5585 -0.7814 3.5073 C 0 0 0 0 0 0 1.6754 0.0081 4.1634 C 0 0 0 0 0 0 2.2610 -0.4801 5.3494 C 0 0 0 0 0 0 3.2815 0.2481 5.9877 C 0 0 0 0 0 0 3.7150 1.4730 5.4486 C 0 0 0 0 0 0 3.1368 1.9707 4.2630 C 0 0 0 0 0 0 2.1275 1.2280 3.6077 C 0 0 0 0 0 0 1.5785 1.7009 2.4448 O 0 0 0 0 0 0 2.2316 1.2172 1.2845 C 0 0 0 0 0 0 1.5000 1.8304 0.0846 C 0 0 1 0 0 0 1.3930 2.9056 0.2413 H 0 0 0 0 0 0 2.1945 1.5475 -1.2586 C 0 0 0 0 0 0 1.4492 0.9087 -3.5444 C 0 0 0 0 0 0 0.3217 1.0945 -4.5736 C 0 0 0 0 0 0 0.1333 2.5037 -4.9247 N 0 0 0 0 0 0 -0.0249 3.4068 -3.7834 C 0 0 0 0 0 0 1.0971 3.2168 -2.7474 C 0 0 0 0 0 0 -0.0816 2.9066 -6.2018 C 0 0 0 0 0 0 -1.0555 3.8903 -6.4955 C 0 0 0 0 0 0 -1.2759 4.3079 -7.8225 C 0 0 0 0 0 0 -0.5245 3.7499 -8.8713 C 0 0 0 0 0 0 0.4471 2.7730 -8.5930 C 0 0 0 0 0 0 0.6674 2.3530 -7.2667 C 0 0 0 0 0 0 -0.7348 4.1525 -10.1446 F 0 0 0 0 0 0 0.2151 1.2405 -0.0028 O 0 0 0 0 0 0 3.6024 3.3043 3.7105 C 0 0 0 0 0 0 0.9520 -1.4006 2.7019 H 0 0 0 0 0 0 0.0681 -1.4352 4.2294 H 0 0 0 0 0 0 -0.2007 -0.1143 3.0994 H 0 0 0 0 0 0 1.9267 -1.4125 5.7818 H 0 0 0 0 0 0 3.7243 -0.1278 6.8993 H 0 0 0 0 0 0 4.4897 2.0301 5.9562 H 0 0 0 0 0 0 2.2229 0.1265 1.2436 H 0 0 0 0 0 0 3.2755 1.5357 1.2921 H 0 0 0 0 0 0 3.1051 2.1380 -1.3746 H 0 0 0 0 0 0 2.5023 0.5000 -1.2687 H 0 0 0 0 0 0 2.4127 1.1340 -4.0054 H 0 0 0 0 0 0 1.4804 -0.1375 -3.2353 H 0 0 0 0 0 0 -0.6187 0.7196 -4.1652 H 0 0 0 0 0 0 0.5191 0.4787 -5.4520 H 0 0 0 0 0 0 -1.0009 3.2307 -3.3269 H 0 0 0 0 0 0 -0.0210 4.4478 -4.1129 H 0 0 0 0 0 0 0.8812 3.8289 -1.8710 H 0 0 0 0 0 0 2.0399 3.5795 -3.1613 H 0 0 0 0 0 0 -1.6622 4.3268 -5.7166 H 0 0 0 0 0 0 -2.0246 5.0547 -8.0430 H 0 0 0 0 0 0 1.0237 2.3512 -9.4031 H 0 0 0 0 0 0 1.4333 1.6145 -7.0873 H 0 0 0 0 0 0 -0.1481 1.2400 0.8810 H 0 0 0 0 0 0 2.7645 3.8672 3.2989 H 0 0 0 0 0 0 4.0560 3.9134 4.4932 H 0 0 0 0 0 0 4.3426 3.1524 2.9257 H 0 0 0 0 0 0 1.2408 1.7887 -2.3682 N 0 3 0 0 0 0 0.3585 1.5106 -1.9449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03856357 > 10_R_25_9_12_11 > 33.7723 > 9.32604e-05 > 1 > 10_R_25_9_12_11 > 10_R_25_9_12_11 > ZINC03856357-1974 $$$$ ZINC03856358 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.8954 5.6363 -2.6343 C 0 0 0 0 0 0 2.8694 6.2665 -1.2549 C 0 0 0 0 0 0 2.9295 7.6699 -1.1340 C 0 0 0 0 0 0 2.9277 8.2717 0.1375 C 0 0 0 0 0 0 2.8759 7.4729 1.2942 C 0 0 0 0 0 0 2.8158 6.0684 1.1854 C 0 0 0 0 0 0 2.7934 5.4637 -0.0933 C 0 0 0 0 0 0 2.7151 4.1007 -0.2097 O 0 0 0 0 0 0 1.3827 3.6201 -0.2329 C 0 0 0 0 0 0 1.4714 2.0946 -0.3592 C 0 0 2 0 0 0 2.1565 1.8414 -1.1707 H 0 0 0 0 0 0 0.1046 1.4235 -0.5779 C 0 0 0 0 0 0 0.7804 -0.8408 -1.3680 C 0 0 0 0 0 0 1.0202 -2.2866 -0.9037 C 0 0 0 0 0 0 -0.1851 -2.8718 -0.3129 N 0 0 0 0 0 0 -0.8087 -2.0666 0.7390 C 0 0 0 0 0 0 -1.0333 -0.6118 0.2886 C 0 0 0 0 0 0 -0.5719 -4.1452 -0.5746 C 0 0 0 0 0 0 -1.0450 -4.9847 0.4618 C 0 0 0 0 0 0 -1.4473 -6.3063 0.1872 C 0 0 0 0 0 0 -1.3841 -6.8042 -1.1257 C 0 0 0 0 0 0 -0.9176 -5.9802 -2.1646 C 0 0 0 0 0 0 -0.5133 -4.6589 -1.8914 C 0 0 0 0 0 0 -1.7721 -8.0721 -1.3893 F 0 0 0 0 0 0 1.9765 1.5753 0.8581 O 0 0 0 0 0 0 2.7872 5.2265 2.4470 C 0 0 0 0 0 0 1.8835 5.4042 -2.9646 H 0 0 0 0 0 0 3.3450 6.3119 -3.3629 H 0 0 0 0 0 0 3.4830 4.7181 -2.6300 H 0 0 0 0 0 0 2.9842 8.2938 -2.0149 H 0 0 0 0 0 0 2.9783 9.3479 0.2259 H 0 0 0 0 0 0 2.8900 7.9469 2.2654 H 0 0 0 0 0 0 0.8571 4.0393 -1.0927 H 0 0 0 0 0 0 0.8330 3.9161 0.6625 H 0 0 0 0 0 0 -0.2716 1.5931 -1.5884 H 0 0 0 0 0 0 -0.6145 1.8863 0.1010 H 0 0 0 0 0 0 0.0993 -0.8368 -2.2211 H 0 0 0 0 0 0 1.7236 -0.4160 -1.7136 H 0 0 0 0 0 0 1.8112 -2.3086 -0.1516 H 0 0 0 0 0 0 1.3972 -2.8835 -1.7351 H 0 0 0 0 0 0 -0.1756 -2.0978 1.6278 H 0 0 0 0 0 0 -1.7711 -2.4924 1.0303 H 0 0 0 0 0 0 -1.3847 -0.0253 1.1392 H 0 0 0 0 0 0 -1.8208 -0.5787 -0.4667 H 0 0 0 0 0 0 -1.0902 -4.6403 1.4838 H 0 0 0 0 0 0 -1.8021 -6.9457 0.9823 H 0 0 0 0 0 0 -0.8755 -6.3678 -3.1720 H 0 0 0 0 0 0 -0.1777 -4.0488 -2.7156 H 0 0 0 0 0 0 2.7238 2.1192 1.1003 H 0 0 0 0 0 0 3.3766 4.3185 2.3212 H 0 0 0 0 0 0 3.2058 5.7760 3.2910 H 0 0 0 0 0 0 1.7635 4.9496 2.6970 H 0 0 0 0 0 0 0.2094 -0.0230 -0.2687 N 0 3 0 0 0 0 0.8973 -0.0234 0.4810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03856358 > 10_S_25_9_12_11 > 33.7803 > 7.82973e-05 > 1 > 10_S_25_9_12_11 > 10_S_25_9_12_11 > ZINC03856358-1975 $$$$ ZINC03856359 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.5811 2.7355 -5.5885 C 0 0 0 0 0 0 -4.5900 2.2957 -4.5254 C 0 0 0 0 0 0 -3.3159 2.8959 -4.4752 C 0 0 0 0 0 0 -2.3788 2.5068 -3.4999 C 0 0 0 0 0 0 -2.7059 1.5045 -2.5543 C 0 0 0 0 0 0 -3.9812 0.9089 -2.6106 C 0 0 0 0 0 0 -4.9252 1.2939 -3.5854 C 0 0 0 0 0 0 -6.2887 0.6252 -3.6098 C 0 0 0 0 0 0 -1.8550 1.0609 -1.5655 O 0 0 0 0 0 0 -0.5604 1.6330 -1.4867 C 0 0 0 0 0 0 0.1398 0.9432 -0.3084 C 0 0 1 0 0 0 -0.0017 -0.1364 -0.3900 H 0 0 0 0 0 0 1.6368 1.2819 -0.2055 C 0 0 0 0 0 0 3.2095 1.8192 1.6461 C 0 0 0 0 0 0 3.5417 1.5066 3.1148 C 0 0 0 0 0 0 3.8156 0.0825 3.3186 N 0 0 0 0 0 0 2.7915 -0.8226 2.7939 C 0 0 0 0 0 0 2.4500 -0.5065 1.3270 C 0 0 0 0 0 0 4.8299 -0.3515 4.1076 C 0 0 0 0 0 0 4.6407 -1.4353 4.9977 C 0 0 0 0 0 0 5.6960 -1.8849 5.8150 C 0 0 0 0 0 0 6.9530 -1.2592 5.7513 C 0 0 0 0 0 0 7.1546 -0.1826 4.8703 C 0 0 0 0 0 0 6.0998 0.2695 4.0536 C 0 0 0 0 0 0 7.9663 -1.6923 6.5345 F 0 0 0 0 0 0 -0.4500 1.4027 0.8950 O 0 0 0 0 0 0 -6.4854 3.1336 -5.1276 H 0 0 0 0 0 0 -5.1634 3.5136 -6.2280 H 0 0 0 0 0 0 -5.8580 1.8947 -6.2250 H 0 0 0 0 0 0 -3.0501 3.6626 -5.1890 H 0 0 0 0 0 0 -1.4188 2.9979 -3.5055 H 0 0 0 0 0 0 -4.2358 0.1433 -1.8925 H 0 0 0 0 0 0 -7.0789 1.3626 -3.4668 H 0 0 0 0 0 0 -6.4518 0.1241 -4.5643 H 0 0 0 0 0 0 -6.3833 -0.1216 -2.8212 H 0 0 0 0 0 0 -0.6070 2.7140 -1.3401 H 0 0 0 0 0 0 -0.0161 1.4339 -2.4118 H 0 0 0 0 0 0 2.2176 0.7860 -0.9854 H 0 0 0 0 0 0 1.7552 2.3551 -0.3670 H 0 0 0 0 0 0 4.1012 1.6930 1.0293 H 0 0 0 0 0 0 2.9098 2.8654 1.5635 H 0 0 0 0 0 0 2.6998 1.7832 3.7523 H 0 0 0 0 0 0 4.3710 2.1326 3.4465 H 0 0 0 0 0 0 1.8997 -0.7466 3.4190 H 0 0 0 0 0 0 3.1258 -1.8601 2.8569 H 0 0 0 0 0 0 1.6125 -1.1305 1.0129 H 0 0 0 0 0 0 3.2968 -0.7714 0.6909 H 0 0 0 0 0 0 3.6837 -1.9270 5.0846 H 0 0 0 0 0 0 5.5455 -2.7086 6.4975 H 0 0 0 0 0 0 8.1242 0.2913 4.8234 H 0 0 0 0 0 0 6.2947 1.0864 3.3762 H 0 0 0 0 0 0 -1.3963 1.3983 0.7613 H 0 0 0 0 0 0 2.1293 0.9320 1.1488 N 0 3 0 0 0 0 1.3082 1.1196 1.7198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03856359 > 11_R_26_10_13_12 > 33.6314 > 5.64335e-05 > 1 > 11_R_26_10_13_12 > 11_R_26_10_13_12 > ZINC03856359-1976 $$$$ ZINC03856360 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.3696 -1.5380 7.5706 C 0 0 0 0 0 0 1.7876 -1.2479 6.1983 C 0 0 0 0 0 0 2.4654 -1.7003 5.0485 C 0 0 0 0 0 0 1.9477 -1.4446 3.7650 C 0 0 0 0 0 0 0.7360 -0.7275 3.6130 C 0 0 0 0 0 0 0.0639 -0.2787 4.7667 C 0 0 0 0 0 0 0.5769 -0.5314 6.0562 C 0 0 0 0 0 0 -0.1807 -0.0290 7.2729 C 0 0 0 0 0 0 0.1553 -0.4305 2.3992 O 0 0 0 0 0 0 0.8011 -0.8756 1.2185 C 0 0 0 0 0 0 -0.0737 -0.4030 0.0498 C 0 0 2 0 0 0 -1.1158 -0.6535 0.2583 H 0 0 0 0 0 0 0.3566 -0.9843 -1.3079 C 0 0 0 0 0 0 -1.6539 -0.5305 -2.7082 C 0 0 0 0 0 0 -2.2528 0.4614 -3.7186 C 0 0 0 0 0 0 -1.4143 0.5901 -4.9122 N 0 0 0 0 0 0 -0.0043 0.8812 -4.6456 C 0 0 0 0 0 0 0.5974 -0.0956 -3.6192 C 0 0 0 0 0 0 -1.9398 0.6395 -6.1616 C 0 0 0 0 0 0 -1.4459 1.5581 -7.1180 C 0 0 0 0 0 0 -1.9925 1.6066 -8.4152 C 0 0 0 0 0 0 -3.0370 0.7368 -8.7732 C 0 0 0 0 0 0 -3.5357 -0.1816 -7.8331 C 0 0 0 0 0 0 -2.9913 -0.2302 -6.5349 C 0 0 0 0 0 0 -3.5601 0.7822 -10.0189 F 0 0 0 0 0 0 0.0552 1.0030 -0.0669 O 0 0 0 0 0 0 1.6721 -2.1285 8.1652 H 0 0 0 0 0 0 3.3028 -2.0974 7.4997 H 0 0 0 0 0 0 2.5780 -0.6093 8.1022 H 0 0 0 0 0 0 3.3915 -2.2486 5.1467 H 0 0 0 0 0 0 2.5059 -1.8126 2.9189 H 0 0 0 0 0 0 -0.8611 0.2681 4.6568 H 0 0 0 0 0 0 -0.4678 -0.8618 7.9153 H 0 0 0 0 0 0 0.4378 0.6572 7.8520 H 0 0 0 0 0 0 -1.0899 0.5012 6.9886 H 0 0 0 0 0 0 0.8597 -1.9656 1.2230 H 0 0 0 0 0 0 1.8144 -0.4763 1.1398 H 0 0 0 0 0 0 1.4449 -0.9267 -1.3738 H 0 0 0 0 0 0 0.0970 -2.0409 -1.3955 H 0 0 0 0 0 0 -1.7016 -1.5427 -3.1142 H 0 0 0 0 0 0 -2.2588 -0.5244 -1.8007 H 0 0 0 0 0 0 -2.3440 1.4482 -3.2606 H 0 0 0 0 0 0 -3.2724 0.1644 -3.9673 H 0 0 0 0 0 0 0.0812 1.9097 -4.2896 H 0 0 0 0 0 0 0.5814 0.8230 -5.5652 H 0 0 0 0 0 0 1.6062 0.2328 -3.3632 H 0 0 0 0 0 0 0.6902 -1.0871 -4.0665 H 0 0 0 0 0 0 -0.6567 2.2521 -6.8713 H 0 0 0 0 0 0 -1.6166 2.3136 -9.1403 H 0 0 0 0 0 0 -4.3356 -0.8500 -8.1160 H 0 0 0 0 0 0 -3.3859 -0.9595 -5.8445 H 0 0 0 0 0 0 0.0013 1.3624 0.8171 H 0 0 0 0 0 0 -0.2443 -0.1814 -2.4003 N 0 3 0 0 0 0 -0.2587 0.7482 -1.9868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03856360 > 11_S_26_10_13_12 > 33.6304 > 9.24321e-05 > 1 > 11_S_26_10_13_12 > 11_S_26_10_13_12 > ZINC03856360-1977 $$$$ ZINC03856377 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 10.1048 3.2875 2.6566 C 0 0 0 0 0 0 10.6961 2.3952 1.7416 C 0 0 0 0 0 0 9.9423 1.3315 1.2077 C 0 0 0 0 0 0 8.5924 1.1588 1.5819 C 0 0 0 0 0 0 8.0072 2.0502 2.5061 C 0 0 0 0 0 0 8.7609 3.1140 3.0397 C 0 0 0 0 0 0 7.7837 0.0037 1.0232 C 0 0 0 0 0 0 8.1573 -0.3069 -0.3126 O 0 0 0 0 0 0 7.4041 -1.3674 -0.8694 C 0 0 0 0 0 0 7.9303 -1.5363 -2.2994 C 0 0 1 0 0 0 9.0162 -1.6463 -2.2726 H 0 0 0 0 0 0 7.2844 -2.7017 -3.0672 C 0 0 0 0 0 0 6.4169 -3.0439 -5.3729 C 0 0 0 0 0 0 6.6273 -2.6537 -6.8452 C 0 0 0 0 0 0 7.9716 -2.9871 -7.3220 N 0 0 0 0 0 0 9.0686 -2.5439 -6.4596 C 0 0 0 0 0 0 8.8483 -2.9469 -4.9920 C 0 0 0 0 0 0 8.1997 -3.3791 -8.6048 C 0 0 0 0 0 0 9.2131 -4.3290 -8.8730 C 0 0 0 0 0 0 9.4720 -4.7573 -10.1897 C 0 0 0 0 0 0 8.7208 -4.2394 -11.2602 C 0 0 0 0 0 0 7.7107 -3.2925 -11.0101 C 0 0 0 0 0 0 7.4487 -2.8621 -9.6957 C 0 0 0 0 0 0 6.4822 -1.9323 -9.4966 F 0 0 0 0 0 0 7.6000 -0.3581 -3.0083 O 0 0 0 0 0 0 10.6830 4.1029 3.0680 H 0 0 0 0 0 0 11.7291 2.5265 1.4530 H 0 0 0 0 0 0 10.4036 0.6475 0.5109 H 0 0 0 0 0 0 6.9784 1.9237 2.8111 H 0 0 0 0 0 0 8.3097 3.7966 3.7459 H 0 0 0 0 0 0 7.9338 -0.8644 1.6672 H 0 0 0 0 0 0 6.7230 0.2584 1.0599 H 0 0 0 0 0 0 7.5605 -2.2802 -0.2918 H 0 0 0 0 0 0 6.3359 -1.1407 -0.8596 H 0 0 0 0 0 0 7.6558 -3.6683 -2.7224 H 0 0 0 0 0 0 6.2118 -2.6912 -2.8638 H 0 0 0 0 0 0 6.3763 -4.1308 -5.2815 H 0 0 0 0 0 0 5.4514 -2.6603 -5.0385 H 0 0 0 0 0 0 6.4628 -1.5825 -6.9788 H 0 0 0 0 0 0 5.8742 -3.1590 -7.4538 H 0 0 0 0 0 0 9.1431 -1.4575 -6.5390 H 0 0 0 0 0 0 10.0300 -2.9280 -6.8037 H 0 0 0 0 0 0 9.6337 -2.5028 -4.3793 H 0 0 0 0 0 0 8.9412 -4.0297 -4.8902 H 0 0 0 0 0 0 9.7949 -4.7574 -8.0713 H 0 0 0 0 0 0 10.2463 -5.4874 -10.3798 H 0 0 0 0 0 0 8.9184 -4.5662 -12.2718 H 0 0 0 0 0 0 7.1343 -2.8873 -11.8289 H 0 0 0 0 0 0 7.7989 0.3699 -2.4200 H 0 0 0 0 0 0 7.5090 -2.5153 -4.5210 N 0 3 0 0 0 0 7.4841 -1.5013 -4.6055 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03856377 > 10_R_25_9_12_11 > 52.9904 > 7.76357e-05 > 1 > 10_R_25_9_12_11 > 10_R_25_9_12_11 > ZINC03856377-1978 $$$$ ZINC03856378 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.7795 -6.7888 -0.6641 C 0 0 0 0 0 0 2.4180 -5.9514 0.2685 C 0 0 0 0 0 0 1.9512 -4.6389 0.4758 C 0 0 0 0 0 0 0.8404 -4.1451 -0.2475 C 0 0 0 0 0 0 0.2082 -4.9968 -1.1837 C 0 0 0 0 0 0 0.6737 -6.3099 -1.3898 C 0 0 0 0 0 0 0.3937 -2.8793 -0.0495 N 0 0 0 0 0 0 -0.1924 -2.0800 -1.1263 C 0 0 0 0 0 0 0.3183 -0.6284 -1.0988 C 0 0 0 0 0 0 0.8167 -0.8469 1.3088 C 0 0 0 0 0 0 0.2856 -2.2890 1.2853 C 0 0 0 0 0 0 0.4991 1.4136 0.3103 C 0 0 0 0 0 0 -0.3835 2.0977 1.3683 C 0 0 1 0 0 0 -0.0428 1.8398 2.3730 H 0 0 0 0 0 0 -0.4272 3.6251 1.2281 C 0 0 0 0 0 0 -1.0938 4.1079 2.3821 O 0 0 0 0 0 0 -1.2701 5.4681 2.5144 C 0 0 0 0 0 0 -0.8298 6.4285 1.5582 C 0 0 0 0 0 0 -1.0480 7.8086 1.7643 C 0 0 0 0 0 0 -1.7098 8.2126 2.9346 C 0 0 0 0 0 0 -2.1416 7.2847 3.8711 C 0 0 0 0 0 0 -1.9328 5.9082 3.6826 C 0 0 0 0 0 0 -2.8201 7.9500 5.0376 C 0 0 0 0 0 0 -2.9374 9.4302 4.6005 C 0 0 0 0 0 0 -2.0429 9.6192 3.3517 C 0 0 0 0 0 0 -1.6924 1.5921 1.1739 O 0 0 0 0 0 0 2.1365 -7.7973 -0.8221 H 0 0 0 0 0 0 3.2698 -6.3175 0.8239 H 0 0 0 0 0 0 2.4753 -4.0182 1.1859 H 0 0 0 0 0 0 -0.6537 -4.6671 -1.7441 H 0 0 0 0 0 0 0.1786 -6.9538 -2.1027 H 0 0 0 0 0 0 -1.2796 -2.1056 -1.0318 H 0 0 0 0 0 0 0.0434 -2.5132 -2.1004 H 0 0 0 0 0 0 -0.2313 -0.0429 -1.8378 H 0 0 0 0 0 0 1.3696 -0.6040 -1.3920 H 0 0 0 0 0 0 1.8980 -0.8513 1.1592 H 0 0 0 0 0 0 0.6346 -0.4157 2.2938 H 0 0 0 0 0 0 -0.7659 -2.3032 1.5783 H 0 0 0 0 0 0 0.8020 -2.8869 2.0374 H 0 0 0 0 0 0 1.5611 1.5754 0.5043 H 0 0 0 0 0 0 0.2882 1.8723 -0.6578 H 0 0 0 0 0 0 0.5880 4.0254 1.1984 H 0 0 0 0 0 0 -0.9421 3.9226 0.3124 H 0 0 0 0 0 0 -0.3203 6.1385 0.6532 H 0 0 0 0 0 0 -0.7147 8.5378 1.0399 H 0 0 0 0 0 0 -2.2748 5.1994 4.4222 H 0 0 0 0 0 0 -3.7934 7.5031 5.2434 H 0 0 0 0 0 0 -2.1948 7.8487 5.9254 H 0 0 0 0 0 0 -3.9718 9.6195 4.3107 H 0 0 0 0 0 0 -2.7003 10.1301 5.4024 H 0 0 0 0 0 0 -1.1232 10.1499 3.6005 H 0 0 0 0 0 0 -2.5548 10.1622 2.5564 H 0 0 0 0 0 0 -2.2852 2.1537 1.6704 H 0 0 0 0 0 0 0.1688 -0.0307 0.2513 N 0 3 0 0 0 0 -0.8269 -0.0233 0.4600 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 54 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03856378 > 13_S_26_15_12_14 > 51.5078 > 4.99126e-05 > 1 > 13_S_26_15_12_14 > 13_S_26_15_12_14 > ZINC03856378-1979 $$$$ ZINC03856379 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.1438 -2.8740 0.3490 C 0 0 0 0 0 0 1.2208 -1.8497 1.3101 C 0 0 0 0 0 0 0.9526 -0.5161 0.9448 C 0 0 0 0 0 0 0.6052 -0.1882 -0.3866 C 0 0 0 0 0 0 0.5328 -1.2274 -1.3439 C 0 0 0 0 0 0 0.7991 -2.5612 -0.9784 C 0 0 0 0 0 0 0.3505 1.0973 -0.7381 N 0 0 0 0 0 0 -0.4398 1.9956 0.1051 C 0 0 0 0 0 0 0.1987 3.3909 0.2005 C 0 0 0 0 0 0 1.3089 3.0254 -1.9736 C 0 0 0 0 0 0 0.6780 1.6249 -2.0630 C 0 0 0 0 0 0 0.9386 5.3465 -1.1474 C 0 0 0 0 0 0 0.4430 6.0516 -2.4216 C 0 0 2 0 0 0 1.0192 5.7215 -3.2882 H 0 0 0 0 0 0 0.5018 7.5822 -2.3313 C 0 0 0 0 0 0 0.2203 8.0650 -3.6340 O 0 0 0 0 0 0 0.2128 9.4276 -3.8390 C 0 0 0 0 0 0 0.4615 10.3913 -2.8192 C 0 0 0 0 0 0 0.4356 11.7738 -3.1070 C 0 0 0 0 0 0 0.1592 12.1769 -4.4230 C 0 0 0 0 0 0 -0.0840 11.2457 -5.4222 C 0 0 0 0 0 0 -0.0627 9.8668 -5.1538 C 0 0 0 0 0 0 -0.3557 11.9105 -6.7443 C 0 0 0 0 0 0 -0.0440 13.4029 -6.4773 C 0 0 0 0 0 0 0.0820 13.5855 -4.9456 C 0 0 0 0 0 0 -0.9098 5.6638 -2.5837 O 0 0 0 0 0 0 1.3478 -3.8982 0.6295 H 0 0 0 0 0 0 1.4888 -2.0887 2.3293 H 0 0 0 0 0 0 1.0379 0.2466 1.7032 H 0 0 0 0 0 0 0.2536 -1.0245 -2.3668 H 0 0 0 0 0 0 0.7341 -3.3477 -1.7168 H 0 0 0 0 0 0 -1.4393 2.0728 -0.3272 H 0 0 0 0 0 0 -0.5901 1.5874 1.1054 H 0 0 0 0 0 0 1.1275 3.3349 0.7712 H 0 0 0 0 0 0 -0.4734 4.0535 0.7485 H 0 0 0 0 0 0 2.3050 2.9479 -1.5338 H 0 0 0 0 0 0 1.4388 3.4234 -2.9806 H 0 0 0 0 0 0 1.3743 0.9621 -2.5807 H 0 0 0 0 0 0 -0.2309 1.6514 -2.6670 H 0 0 0 0 0 0 0.5147 5.8642 -0.2847 H 0 0 0 0 0 0 2.0234 5.4125 -1.0453 H 0 0 0 0 0 0 -0.2133 7.9620 -1.5987 H 0 0 0 0 0 0 1.5027 7.8994 -2.0327 H 0 0 0 0 0 0 0.6754 10.1021 -1.8027 H 0 0 0 0 0 0 0.6235 12.5055 -2.3344 H 0 0 0 0 0 0 -0.2539 9.1554 -5.9436 H 0 0 0 0 0 0 0.2674 11.4953 -7.5373 H 0 0 0 0 0 0 -1.4031 11.7676 -7.0124 H 0 0 0 0 0 0 0.9211 13.6361 -6.9289 H 0 0 0 0 0 0 -0.7746 14.0765 -6.9264 H 0 0 0 0 0 0 -0.7996 14.0766 -4.5319 H 0 0 0 0 0 0 0.9648 14.1638 -4.6706 H 0 0 0 0 0 0 -1.2918 6.2492 -3.2354 H 0 0 0 0 0 0 0.4752 3.9380 -1.1508 N 0 3 0 0 0 0 -0.4218 4.0171 -1.6244 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 54 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03856379 > 13_R_26_15_12_14 > 51.5087 > 4.85483e-05 > 1 > 13_R_26_15_12_14 > 13_R_26_15_12_14 > ZINC03856379-1980 $$$$ ZINC03856380 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.1790 -4.9919 -1.1728 C 0 0 0 0 0 0 0.6147 -6.3162 -1.3729 C 0 0 0 0 0 0 1.7132 -6.8138 -0.6507 C 0 0 0 0 0 0 2.3758 -5.9868 0.2727 C 0 0 0 0 0 0 1.9401 -4.6627 0.4754 C 0 0 0 0 0 0 0.8361 -4.1493 -0.2450 C 0 0 0 0 0 0 0.4191 -2.8733 -0.0514 N 0 0 0 0 0 0 -0.1693 -2.0720 -1.1263 C 0 0 0 0 0 0 0.3390 -0.6192 -1.1008 C 0 0 0 0 0 0 0.8482 -0.8359 1.3035 C 0 0 0 0 0 0 0.3205 -2.2797 1.2837 C 0 0 0 0 0 0 0.5183 1.4240 0.3074 C 0 0 0 0 0 0 -0.3645 2.1043 1.3678 C 0 0 1 0 0 0 -0.0185 1.8497 2.3716 H 0 0 0 0 0 0 -0.4182 3.6312 1.2260 C 0 0 0 0 0 0 -1.0844 4.1107 2.3816 O 0 0 0 0 0 0 -1.2690 5.4698 2.5133 C 0 0 0 0 0 0 -0.8378 6.4322 1.5550 C 0 0 0 0 0 0 -1.0643 7.8111 1.7606 C 0 0 0 0 0 0 -1.7251 8.2118 2.9325 C 0 0 0 0 0 0 -2.1482 7.2820 3.8711 C 0 0 0 0 0 0 -1.9311 5.9067 3.6831 C 0 0 0 0 0 0 -2.8274 7.9439 5.0391 C 0 0 0 0 0 0 -2.9555 9.4229 4.6011 C 0 0 0 0 0 0 -2.0661 9.6165 3.3494 C 0 0 0 0 0 0 -1.6711 1.5902 1.1790 O 0 0 0 0 0 0 2.1324 -8.0844 -0.8445 F 0 0 0 0 0 0 -0.6783 -4.6476 -1.7312 H 0 0 0 0 0 0 0.1064 -6.9579 -2.0777 H 0 0 0 0 0 0 3.2217 -6.3741 0.8214 H 0 0 0 0 0 0 2.4830 -4.0503 1.1785 H 0 0 0 0 0 0 -1.2564 -2.0979 -1.0296 H 0 0 0 0 0 0 0.0644 -2.5046 -2.1012 H 0 0 0 0 0 0 -0.2144 -0.0347 -1.8378 H 0 0 0 0 0 0 1.3892 -0.5923 -1.3978 H 0 0 0 0 0 0 1.9288 -0.8373 1.1485 H 0 0 0 0 0 0 0.6702 -0.4045 2.2893 H 0 0 0 0 0 0 -0.7287 -2.2956 1.5848 H 0 0 0 0 0 0 0.8440 -2.8744 2.0333 H 0 0 0 0 0 0 1.5800 1.5903 0.4985 H 0 0 0 0 0 0 0.3028 1.8819 -0.6601 H 0 0 0 0 0 0 0.5943 4.0380 1.1928 H 0 0 0 0 0 0 -0.9379 3.9246 0.3116 H 0 0 0 0 0 0 -0.3292 6.1449 0.6487 H 0 0 0 0 0 0 -0.7379 8.5418 1.0346 H 0 0 0 0 0 0 -2.2662 5.1964 4.4244 H 0 0 0 0 0 0 -3.7972 7.4910 5.2482 H 0 0 0 0 0 0 -2.1988 7.8474 5.9250 H 0 0 0 0 0 0 -3.9920 9.6053 4.3143 H 0 0 0 0 0 0 -2.7205 10.1250 5.4017 H 0 0 0 0 0 0 -1.1491 10.1534 3.5949 H 0 0 0 0 0 0 -2.5839 10.1556 2.5552 H 0 0 0 0 0 0 -2.2655 2.1500 1.6758 H 0 0 0 0 0 0 0.1930 -0.0216 0.2494 N 0 3 0 0 0 0 -0.8019 -0.0161 0.4627 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 54 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03856380 > 13_S_26_15_12_14 > 46.5432 > 7.58463e-05 > 1 > 13_S_26_15_12_14 > 13_S_26_15_12_14 > ZINC03856380-1981 $$$$ ZINC03856381 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 10.9598 7.9590 -1.0407 C 0 0 0 0 0 0 12.0148 8.8446 -1.3349 C 0 0 0 0 0 0 11.7962 10.2330 -1.3150 C 0 0 0 0 0 0 10.5220 10.7360 -0.9998 C 0 0 0 0 0 0 9.4664 9.8517 -0.7035 C 0 0 0 0 0 0 9.6728 8.4523 -0.7203 C 0 0 0 0 0 0 8.6550 7.6015 -0.4378 N 0 0 0 0 0 0 8.5436 6.2818 -1.0618 C 0 0 0 0 0 0 7.0914 5.9594 -1.4562 C 0 0 0 0 0 0 6.2711 7.5267 0.2636 C 0 0 0 0 0 0 7.7218 7.8419 0.6649 C 0 0 0 0 0 0 4.7749 5.7220 -0.5700 C 0 0 0 0 0 0 4.6760 4.2001 -0.3684 C 0 0 2 0 0 0 5.1394 3.6741 -1.2055 H 0 0 0 0 0 0 3.2349 3.7017 -0.1966 C 0 0 0 0 0 0 3.3007 2.2863 -0.2348 O 0 0 0 0 0 0 2.1285 1.5735 -0.1059 C 0 0 0 0 0 0 0.8462 2.1684 0.0743 C 0 0 0 0 0 0 -0.3118 1.3697 0.1998 C 0 0 0 0 0 0 -0.1700 -0.0258 0.1424 C 0 0 0 0 0 0 1.0743 -0.6136 -0.0329 C 0 0 0 0 0 0 2.2367 0.1653 -0.1591 C 0 0 0 0 0 0 0.9783 -2.1149 -0.0619 C 0 0 0 0 0 0 -0.5454 -2.3863 -0.0851 C 0 0 0 0 0 0 -1.2605 -1.0562 0.2536 C 0 0 0 0 0 0 5.3939 3.9141 0.8190 O 0 0 0 0 0 0 12.8085 11.0827 -1.5995 F 0 0 0 0 0 0 11.1668 6.8995 -1.0479 H 0 0 0 0 0 0 12.9973 8.4639 -1.5730 H 0 0 0 0 0 0 10.3598 11.8039 -0.9902 H 0 0 0 0 0 0 8.4972 10.2717 -0.4835 H 0 0 0 0 0 0 8.9275 5.5305 -0.3689 H 0 0 0 0 0 0 9.1673 6.2250 -1.9562 H 0 0 0 0 0 0 7.0391 4.9312 -1.8161 H 0 0 0 0 0 0 6.7890 6.6001 -2.2867 H 0 0 0 0 0 0 5.9199 8.2607 -0.4640 H 0 0 0 0 0 0 5.6306 7.6172 1.1427 H 0 0 0 0 0 0 8.0201 7.2100 1.5037 H 0 0 0 0 0 0 7.7872 8.8646 1.0384 H 0 0 0 0 0 0 4.4350 6.0208 -1.5633 H 0 0 0 0 0 0 4.1049 6.2045 0.1443 H 0 0 0 0 0 0 2.6158 4.0612 -1.0206 H 0 0 0 0 0 0 2.8030 4.0588 0.7406 H 0 0 0 0 0 0 0.7163 3.2378 0.1211 H 0 0 0 0 0 0 -1.2846 1.8196 0.3371 H 0 0 0 0 0 0 3.1975 -0.3087 -0.2954 H 0 0 0 0 0 0 1.4841 -2.5321 -0.9334 H 0 0 0 0 0 0 1.4387 -2.5241 0.8380 H 0 0 0 0 0 0 -0.8252 -2.6751 -1.0991 H 0 0 0 0 0 0 -0.8409 -3.2061 0.5703 H 0 0 0 0 0 0 -1.6480 -1.0638 1.2731 H 0 0 0 0 0 0 -2.0830 -0.8445 -0.4306 H 0 0 0 0 0 0 5.1660 3.0218 1.0745 H 0 0 0 0 0 0 6.1670 6.1635 -0.3126 N 0 3 0 0 0 0 6.4566 5.5136 0.4148 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 54 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03856381 > 13_R_26_15_12_14 > 46.5442 > 5.59621e-05 > 1 > 13_R_26_15_12_14 > 13_R_26_15_12_14 > ZINC03856381-1982 $$$$ ZINC03856386 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.5774 0.2651 -0.4376 C 0 0 0 0 0 0 -4.4880 -0.1537 -1.4376 C 0 0 0 0 0 0 -4.8798 -1.4327 -2.1945 C 0 0 0 0 0 0 -4.1438 0.9845 -2.3990 C 0 0 0 0 0 0 -5.1431 1.4633 -3.2758 C 0 0 0 0 0 0 -4.8703 2.5071 -4.1766 C 0 0 0 0 0 0 -3.5902 3.0836 -4.2084 C 0 0 0 0 0 0 -2.5861 2.6170 -3.3403 C 0 0 0 0 0 0 -2.8486 1.5642 -2.4254 C 0 0 0 0 0 0 -1.9006 1.0714 -1.5521 O 0 0 0 0 0 0 -0.6023 1.6401 -1.5594 C 0 0 0 0 0 0 0.1950 0.8880 -0.4856 C 0 0 1 0 0 0 0.0386 -0.1855 -0.6098 H 0 0 0 0 0 0 1.6973 1.2184 -0.4967 C 0 0 0 0 0 0 3.4682 1.6120 1.2120 C 0 0 0 0 0 0 3.7651 1.3727 2.6981 C 0 0 0 0 0 0 3.8285 -0.1046 3.0391 C 0 0 0 0 0 0 4.4440 -0.5138 4.2400 C 0 0 0 0 0 0 4.4818 -1.8771 4.5862 C 0 0 0 0 0 0 3.9015 -2.8361 3.7360 C 0 0 0 0 0 0 3.2844 -2.4334 2.5367 C 0 0 0 0 0 0 3.2438 -1.0684 2.1806 C 0 0 0 0 0 0 2.5912 -0.6632 0.8656 C 0 0 0 0 0 0 -0.2801 1.2874 0.7870 O 0 0 0 0 0 0 -5.2724 1.1471 0.1261 H 0 0 0 0 0 0 -6.5172 0.5018 -0.9371 H 0 0 0 0 0 0 -5.7802 -0.5304 0.2800 H 0 0 0 0 0 0 -3.6069 -0.4033 -0.8485 H 0 0 0 0 0 0 -4.0835 -1.7458 -2.8704 H 0 0 0 0 0 0 -5.0685 -2.2560 -1.5050 H 0 0 0 0 0 0 -5.7821 -1.2926 -2.7902 H 0 0 0 0 0 0 -6.1322 1.0290 -3.2618 H 0 0 0 0 0 0 -5.6440 2.8639 -4.8420 H 0 0 0 0 0 0 -3.3802 3.8861 -4.9010 H 0 0 0 0 0 0 -1.6209 3.0933 -3.4041 H 0 0 0 0 0 0 -0.6307 2.7116 -1.3511 H 0 0 0 0 0 0 -0.1430 1.4897 -2.5382 H 0 0 0 0 0 0 2.2028 0.7677 -1.3527 H 0 0 0 0 0 0 1.8048 2.2990 -0.6082 H 0 0 0 0 0 0 4.3384 1.3535 0.6056 H 0 0 0 0 0 0 3.2783 2.6756 1.0593 H 0 0 0 0 0 0 2.9933 1.8316 3.3187 H 0 0 0 0 0 0 4.7072 1.8517 2.9714 H 0 0 0 0 0 0 4.8873 0.2119 4.9084 H 0 0 0 0 0 0 4.9542 -2.1888 5.5078 H 0 0 0 0 0 0 3.9327 -3.8828 4.0066 H 0 0 0 0 0 0 2.8491 -3.1867 1.8946 H 0 0 0 0 0 0 1.6664 -1.2296 0.7473 H 0 0 0 0 0 0 3.2573 -0.9591 0.0531 H 0 0 0 0 0 0 -1.2348 1.2898 0.7429 H 0 0 0 0 0 0 2.3078 0.7924 0.7871 N 0 3 2 0 0 0 1.5510 0.9731 1.4438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 51 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03856386 > 12_R_24_11_14_13 > 51_R_14_23_15_52 > 24.8817 > 8.48995e-05 > 1 > 12_R_24_11_14_13 > 51_R_14_23_15_52 > 12_R_24_11_14_13 > 51_R_14_23_15_52 > ZINC03856386-1983 $$$$ ZINC03856387 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.9003 2.2002 9.1945 C 0 0 0 0 0 0 -1.5903 2.6283 8.5139 C 0 0 0 0 0 0 -1.0474 3.9367 9.1100 C 0 0 0 0 0 0 -0.5431 1.5150 8.5613 C 0 0 0 0 0 0 -0.0806 1.0658 9.8186 C 0 0 0 0 0 0 0.8813 0.0450 9.9088 C 0 0 0 0 0 0 1.3914 -0.5376 8.7372 C 0 0 0 0 0 0 0.9400 -0.0993 7.4787 C 0 0 0 0 0 0 -0.0308 0.9307 7.3737 C 0 0 0 0 0 0 -0.5057 1.3978 6.1652 O 0 0 0 0 0 0 -0.0089 0.8256 4.9668 C 0 0 0 0 0 0 -0.7206 1.5541 3.8181 C 0 0 2 0 0 0 -1.7862 1.6000 4.0484 H 0 0 0 0 0 0 -0.4800 0.8744 2.4500 C 0 0 0 0 0 0 -0.4448 2.7805 0.8054 C 0 0 0 0 0 0 -0.8485 3.0542 -0.6504 C 0 0 0 0 0 0 -2.3482 2.9235 -0.8688 C 0 0 0 0 0 0 -2.9191 3.4191 -2.0591 C 0 0 0 0 0 0 -4.2987 3.2746 -2.2958 C 0 0 0 0 0 0 -5.1135 2.6314 -1.3462 C 0 0 0 0 0 0 -4.5508 2.1334 -0.1559 C 0 0 0 0 0 0 -3.1688 2.2759 0.0904 C 0 0 0 0 0 0 -2.5846 1.7524 1.3950 C 0 0 0 0 0 0 -0.1865 2.8572 3.7715 O 0 0 0 0 0 0 -2.7598 1.9988 10.2567 H 0 0 0 0 0 0 -3.6611 2.9763 9.1073 H 0 0 0 0 0 0 -3.3002 1.2948 8.7370 H 0 0 0 0 0 0 -1.8391 2.8417 7.4754 H 0 0 0 0 0 0 -0.1428 4.2563 8.5920 H 0 0 0 0 0 0 -1.7777 4.7417 9.0241 H 0 0 0 0 0 0 -0.8017 3.8298 10.1669 H 0 0 0 0 0 0 -0.4638 1.5058 10.7278 H 0 0 0 0 0 0 1.2269 -0.2892 10.8770 H 0 0 0 0 0 0 2.1316 -1.3219 8.8062 H 0 0 0 0 0 0 1.3638 -0.5778 6.6104 H 0 0 0 0 0 0 -0.2549 -0.2376 4.9445 H 0 0 0 0 0 0 1.0754 0.9298 4.8884 H 0 0 0 0 0 0 -0.8642 -0.1460 2.4973 H 0 0 0 0 0 0 0.5915 0.7758 2.2655 H 0 0 0 0 0 0 0.6406 2.6952 0.8776 H 0 0 0 0 0 0 -0.7362 3.6313 1.4238 H 0 0 0 0 0 0 -0.5236 4.0545 -0.9432 H 0 0 0 0 0 0 -0.3445 2.3579 -1.3226 H 0 0 0 0 0 0 -2.3058 3.9107 -2.8022 H 0 0 0 0 0 0 -4.7340 3.6573 -3.2089 H 0 0 0 0 0 0 -6.1736 2.5251 -1.5325 H 0 0 0 0 0 0 -5.1963 1.6507 0.5650 H 0 0 0 0 0 0 -2.8158 2.4750 2.1795 H 0 0 0 0 0 0 -3.0739 0.8130 1.6581 H 0 0 0 0 0 0 -0.1399 3.1774 4.6692 H 0 0 0 0 0 0 -1.1205 1.5471 1.2822 N 0 3 2 0 0 0 -1.0162 0.8993 0.5150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 51 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03856387 > 12_S_24_11_14_13 > 51_R_14_23_15_52 > 30.574 > 7.97921e-05 > 1 > 12_S_24_11_14_13 > 51_R_14_23_15_52 > 12_S_24_11_14_13 > 51_R_14_23_15_52 > ZINC03856387-1984 $$$$ ZINC03856388 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.2260 -3.4974 -0.4775 C 0 0 0 0 0 0 0.0376 -2.7176 -0.0811 C 0 0 0 0 0 0 1.0959 -3.6401 0.5445 C 0 0 0 0 0 0 0.6053 -1.9335 -1.2647 C 0 0 0 0 0 0 1.0719 -2.6439 -2.3935 C 0 0 0 0 0 0 1.6024 -1.9638 -3.5032 C 0 0 0 0 0 0 1.6710 -0.5612 -3.4936 C 0 0 0 0 0 0 1.2092 0.1587 -2.3764 C 0 0 0 0 0 0 0.6706 -0.5158 -1.2498 C 0 0 0 0 0 0 0.2024 0.1423 -0.1308 O 0 0 0 0 0 0 0.2533 1.5586 -0.0990 C 0 0 0 0 0 0 -0.3409 1.9741 1.2533 C 0 0 1 0 0 0 0.1086 1.3689 2.0430 H 0 0 0 0 0 0 -0.1687 3.4718 1.5602 C 0 0 0 0 0 0 -1.5850 5.2645 2.5425 C 0 0 0 0 0 0 -2.6831 5.5450 3.5813 C 0 0 0 0 0 0 -2.2844 5.1463 4.9332 N 0 0 0 0 0 0 -1.7292 3.7966 5.0499 C 0 0 0 0 0 0 -0.6286 3.5327 4.0087 C 0 0 0 0 0 0 -2.6932 5.8359 6.0326 C 0 0 0 0 0 0 -1.8276 5.9486 7.1458 C 0 0 0 0 0 0 -2.2202 6.6582 8.2975 C 0 0 0 0 0 0 -3.4878 7.2653 8.3537 C 0 0 0 0 0 0 -4.3610 7.1606 7.2555 C 0 0 0 0 0 0 -3.9722 6.4525 6.1026 C 0 0 0 0 0 0 -4.8492 6.3548 5.0731 F 0 0 0 0 0 0 -1.7370 1.7377 1.2200 O 0 0 0 0 0 0 -1.0159 -4.2515 -1.2364 H 0 0 0 0 0 0 -1.6582 -4.0105 0.3820 H 0 0 0 0 0 0 -1.9880 -2.8289 -0.8792 H 0 0 0 0 0 0 -0.2616 -2.0199 0.6997 H 0 0 0 0 0 0 1.9710 -3.0719 0.8610 H 0 0 0 0 0 0 0.7017 -4.1531 1.4221 H 0 0 0 0 0 0 1.4343 -4.4043 -0.1556 H 0 0 0 0 0 0 1.0249 -3.7231 -2.4143 H 0 0 0 0 0 0 1.9560 -2.5195 -4.3605 H 0 0 0 0 0 0 2.0789 -0.0379 -4.3466 H 0 0 0 0 0 0 1.2837 1.2335 -2.4191 H 0 0 0 0 0 0 1.2915 1.8888 -0.1667 H 0 0 0 0 0 0 -0.3052 2.0004 -0.9268 H 0 0 0 0 0 0 0.8648 3.7160 1.8125 H 0 0 0 0 0 0 -0.4074 4.0343 0.6554 H 0 0 0 0 0 0 -0.7497 5.9506 2.6941 H 0 0 0 0 0 0 -1.9814 5.4617 1.5449 H 0 0 0 0 0 0 -3.5994 5.0144 3.3144 H 0 0 0 0 0 0 -2.9261 6.6096 3.5575 H 0 0 0 0 0 0 -2.5448 3.0831 4.9170 H 0 0 0 0 0 0 -1.3378 3.6089 6.0509 H 0 0 0 0 0 0 -0.3268 2.4864 4.0674 H 0 0 0 0 0 0 0.2533 4.1303 4.2467 H 0 0 0 0 0 0 -0.8424 5.5085 7.1263 H 0 0 0 0 0 0 -1.5468 6.7406 9.1393 H 0 0 0 0 0 0 -3.7916 7.8099 9.2371 H 0 0 0 0 0 0 -5.3377 7.6202 7.2952 H 0 0 0 0 0 0 -1.8665 0.8809 0.8174 H 0 0 0 0 0 0 -1.1025 3.8662 2.6427 N 0 3 0 0 0 0 -1.9026 3.2656 2.4569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 56 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03856388 > 12_R_27_11_14_13 > 52.0855 > 8.88173e-05 > 1 > 12_R_27_11_14_13 > 12_R_27_11_14_13 > ZINC03856388-1985 $$$$ ZINC03856389 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -6.6294 8.8393 -5.8389 C 0 0 0 0 0 0 -6.0524 9.2716 -4.4815 C 0 0 0 0 0 0 -5.3977 10.6597 -4.5641 C 0 0 0 0 0 0 -7.1102 9.2167 -3.3787 C 0 0 0 0 0 0 -8.2501 10.0450 -3.4841 C 0 0 0 0 0 0 -9.2478 10.0256 -2.4944 C 0 0 0 0 0 0 -9.1136 9.1739 -1.3859 C 0 0 0 0 0 0 -7.9832 8.3446 -1.2680 C 0 0 0 0 0 0 -6.9680 8.3551 -2.2598 C 0 0 0 0 0 0 -5.8395 7.5639 -2.1909 O 0 0 0 0 0 0 -5.6779 6.6979 -1.0803 C 0 0 0 0 0 0 -4.3420 5.9751 -1.2967 C 0 0 2 0 0 0 -4.3007 5.5978 -2.3205 H 0 0 0 0 0 0 -4.0966 4.8349 -0.2939 C 0 0 0 0 0 0 -2.1458 4.0178 1.0171 C 0 0 0 0 0 0 -0.6232 3.7856 0.9770 C 0 0 0 0 0 0 -0.2633 2.9079 -0.1334 N 0 0 0 0 0 0 -0.7459 3.3581 -1.4376 C 0 0 0 0 0 0 -2.2689 3.5704 -1.4172 C 0 0 0 0 0 0 0.3265 1.7001 0.0597 C 0 0 0 0 0 0 1.4462 1.5996 0.9163 C 0 0 0 0 0 0 2.0776 0.3589 1.1311 C 0 0 0 0 0 0 1.5929 -0.7988 0.4947 C 0 0 0 0 0 0 0.4734 -0.7137 -0.3540 C 0 0 0 0 0 0 -0.1598 0.5247 -0.5706 C 0 0 0 0 0 0 -1.2602 0.5714 -1.3629 F 0 0 0 0 0 0 -3.2927 6.9059 -1.0977 O 0 0 0 0 0 0 -7.4174 9.5118 -6.1788 H 0 0 0 0 0 0 -5.8573 8.8257 -6.6086 H 0 0 0 0 0 0 -7.0537 7.8365 -5.7811 H 0 0 0 0 0 0 -5.2555 8.5670 -4.2484 H 0 0 0 0 0 0 -4.9524 10.9392 -3.6089 H 0 0 0 0 0 0 -4.6066 10.6781 -5.3141 H 0 0 0 0 0 0 -6.1187 11.4329 -4.8305 H 0 0 0 0 0 0 -8.3662 10.7048 -4.3317 H 0 0 0 0 0 0 -10.1152 10.6642 -2.5874 H 0 0 0 0 0 0 -9.8807 9.1585 -0.6249 H 0 0 0 0 0 0 -7.9277 7.7097 -0.3983 H 0 0 0 0 0 0 -6.4941 5.9734 -1.0593 H 0 0 0 0 0 0 -5.6793 7.2483 -0.1373 H 0 0 0 0 0 0 -4.7301 3.9706 -0.5021 H 0 0 0 0 0 0 -4.3744 5.1894 0.7007 H 0 0 0 0 0 0 -2.6499 3.0923 1.3020 H 0 0 0 0 0 0 -2.3755 4.7555 1.7879 H 0 0 0 0 0 0 -0.2981 3.3639 1.9301 H 0 0 0 0 0 0 -0.0932 4.7335 0.8650 H 0 0 0 0 0 0 -0.2410 4.2927 -1.6888 H 0 0 0 0 0 0 -0.4682 2.6574 -2.2274 H 0 0 0 0 0 0 -2.7760 2.6105 -1.3056 H 0 0 0 0 0 0 -2.5846 3.9838 -2.3756 H 0 0 0 0 0 0 1.8467 2.4772 1.4021 H 0 0 0 0 0 0 2.9395 0.2959 1.7809 H 0 0 0 0 0 0 2.0781 -1.7513 0.6579 H 0 0 0 0 0 0 0.0933 -1.6015 -0.8379 H 0 0 0 0 0 0 -3.5449 7.7102 -1.5478 H 0 0 0 0 0 0 -2.6591 4.4721 -0.3019 N 0 3 0 0 0 0 -2.2216 5.3705 -0.4919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 56 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03856389 > 12_S_27_11_14_13 > 50.332 > 8.65286e-05 > 1 > 12_S_27_11_14_13 > 12_S_27_11_14_13 > ZINC03856389-1986 $$$$ ZINC03856398 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.1939 1.7086 -2.4656 C 0 0 0 0 0 0 -2.9478 0.8616 -0.9735 C 0 0 0 0 0 0 -0.6500 1.2392 -0.1088 C 0 0 0 0 0 0 -0.9776 1.6181 1.3489 C 0 0 0 0 0 0 0.1264 1.2010 2.3349 C 0 0 1 0 0 0 1.0644 1.6608 2.0186 H 0 0 0 0 0 0 -0.2220 1.6784 3.7394 C 0 0 0 0 0 0 -1.0401 0.8940 4.5817 C 0 0 0 0 0 0 -1.3725 1.3494 5.8722 C 0 0 0 0 0 0 -0.8955 2.5944 6.3241 C 0 0 0 0 0 0 -0.0865 3.3845 5.4855 C 0 0 0 0 0 0 0.2474 2.9293 4.1950 C 0 0 0 0 0 0 0.2324 -0.2176 2.2306 O 0 0 0 0 0 0 1.2548 -0.8797 2.8800 C 0 0 0 0 0 0 2.3232 -0.2406 3.5616 C 0 0 0 0 0 0 3.3101 -1.0047 4.2167 C 0 0 0 0 0 0 3.2339 -2.4095 4.1986 C 0 0 0 0 0 0 2.1949 -3.0571 3.5058 C 0 0 0 0 0 0 1.2097 -2.2900 2.8527 C 0 0 0 0 0 0 4.4932 -3.3799 5.0227 S 0 0 0 0 0 0 5.0887 -2.5496 6.0779 O 0 0 0 0 0 0 3.9182 -4.6935 5.3409 O 0 0 0 0 0 0 5.7700 -3.6399 3.7515 C 0 0 0 0 0 0 -0.8878 0.7180 -2.8075 H 0 0 0 0 0 0 -1.9585 2.0794 -3.1506 H 0 0 0 0 0 0 -0.3340 2.3753 -2.5507 H 0 0 0 0 0 0 -3.4024 0.9374 0.0145 H 0 0 0 0 0 0 -3.6934 1.2094 -1.6907 H 0 0 0 0 0 0 -2.7572 -0.1939 -1.1762 H 0 0 0 0 0 0 -0.4839 0.1636 -0.1984 H 0 0 0 0 0 0 0.2969 1.7136 -0.3737 H 0 0 0 0 0 0 -1.1262 2.6965 1.4234 H 0 0 0 0 0 0 -1.9099 1.1545 1.6722 H 0 0 0 0 0 0 -1.4051 -0.0667 4.2477 H 0 0 0 0 0 0 -1.9888 0.7416 6.5199 H 0 0 0 0 0 0 -1.1468 2.9411 7.3170 H 0 0 0 0 0 0 0.2806 4.3385 5.8376 H 0 0 0 0 0 0 0.8720 3.5448 3.5641 H 0 0 0 0 0 0 2.4037 0.8339 3.6181 H 0 0 0 0 0 0 4.1155 -0.5226 4.7531 H 0 0 0 0 0 0 2.1506 -4.1372 3.4986 H 0 0 0 0 0 0 0.4025 -2.7928 2.3404 H 0 0 0 0 0 0 6.1570 -2.6752 3.4327 H 0 0 0 0 0 0 6.5696 -4.2296 4.1963 H 0 0 0 0 0 0 5.3348 -4.1808 2.9147 H 0 0 0 0 0 0 -1.7019 1.6641 -1.0724 N 0 3 0 0 0 0 -1.9481 2.6169 -0.8362 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 46 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03856398 > 5_S_13_7_4_6 > 15.0088 > 6.01706e-05 > 1 > 5_S_13_7_4_6 > 5_S_13_7_4_6 > ZINC03856398-1987 $$$$ ZINC03856399 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 4.4097 5.4653 -3.2633 C 0 0 0 0 0 0 6.8025 4.9305 -3.3574 C 0 0 0 0 0 0 5.3765 3.7947 -1.6998 C 0 0 0 0 0 0 4.1603 2.8639 -1.5260 C 0 0 0 0 0 0 4.1129 2.1988 -0.1402 C 0 0 2 0 0 0 5.0436 1.6494 0.0118 H 0 0 0 0 0 0 2.9374 1.2320 -0.0664 C 0 0 0 0 0 0 1.6517 1.6915 0.2939 C 0 0 0 0 0 0 0.5662 0.7957 0.3431 C 0 0 0 0 0 0 0.7588 -0.5621 0.0249 C 0 0 0 0 0 0 2.0368 -1.0241 -0.3432 C 0 0 0 0 0 0 3.1232 -0.1290 -0.3916 C 0 0 0 0 0 0 4.0286 3.2637 0.8051 O 0 0 0 0 0 0 4.1314 2.9937 2.1550 C 0 0 0 0 0 0 3.8917 4.0719 3.0333 C 0 0 0 0 0 0 3.9499 3.8928 4.4298 C 0 0 0 0 0 0 4.2453 2.6220 4.9558 C 0 0 0 0 0 0 4.5116 1.5402 4.0965 C 0 0 0 0 0 0 4.4532 1.7233 2.7000 C 0 0 0 0 0 0 4.3291 2.3913 6.7296 S 0 0 0 0 0 0 3.5003 3.4262 7.3616 O 0 0 0 0 0 0 4.0949 0.9695 7.0145 O 0 0 0 0 0 0 6.0627 2.7510 7.1526 C 0 0 0 0 0 0 4.5126 6.2796 -2.5436 H 0 0 0 0 0 0 4.4898 5.8929 -4.2642 H 0 0 0 0 0 0 3.4007 5.0625 -3.1732 H 0 0 0 0 0 0 7.5467 4.1351 -3.2898 H 0 0 0 0 0 0 6.8502 5.3315 -4.3714 H 0 0 0 0 0 0 7.0941 5.7247 -2.6674 H 0 0 0 0 0 0 5.3775 4.5731 -0.9339 H 0 0 0 0 0 0 6.2783 3.2032 -1.5297 H 0 0 0 0 0 0 4.1824 2.0845 -2.2893 H 0 0 0 0 0 0 3.2277 3.4102 -1.6689 H 0 0 0 0 0 0 1.4945 2.7301 0.5476 H 0 0 0 0 0 0 -0.4147 1.1473 0.6311 H 0 0 0 0 0 0 -0.0740 -1.2504 0.0679 H 0 0 0 0 0 0 2.1811 -2.0683 -0.5835 H 0 0 0 0 0 0 4.0987 -0.4987 -0.6722 H 0 0 0 0 0 0 3.6434 5.0451 2.6356 H 0 0 0 0 0 0 3.7498 4.7153 5.1023 H 0 0 0 0 0 0 4.7378 0.5702 4.5169 H 0 0 0 0 0 0 4.6407 0.8640 2.0749 H 0 0 0 0 0 0 6.2923 3.7764 6.8734 H 0 0 0 0 0 0 6.1773 2.6269 8.2280 H 0 0 0 0 0 0 6.7097 2.0508 6.6299 H 0 0 0 0 0 0 5.4438 4.4209 -3.0485 N 0 3 0 0 0 0 5.2628 3.6872 -3.7216 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 46 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03856399 > 5_R_13_7_4_6 > 15.0088 > 9.00104e-05 > 1 > 5_R_13_7_4_6 > 5_R_13_7_4_6 > ZINC03856399-1988 $$$$ ZINC03856403 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.0040 3.2717 -0.1848 C 0 0 0 0 0 0 1.1346 1.7664 -0.2350 C 0 0 0 0 0 0 2.3589 1.2787 -0.3923 N 0 0 0 0 0 0 2.5111 -0.0577 -0.4407 C 0 0 0 0 0 0 1.3877 -0.8986 -0.3151 C 0 0 0 0 0 0 0.1520 -0.2660 -0.1485 C 0 0 0 0 0 0 0.0186 1.0551 -0.1097 N 0 0 0 0 0 0 -0.9976 -0.9372 -0.0147 N 0 0 0 0 0 0 -1.1925 -2.3741 -0.0365 C 0 0 0 0 0 0 -2.6683 -2.7529 0.1826 C 0 0 0 0 0 0 -4.1771 -4.5767 0.8654 C 0 0 0 0 0 0 -2.7119 -4.8903 -1.0796 C 0 0 0 0 0 0 3.8939 -0.5553 -0.6233 C 0 0 0 0 0 0 5.0159 0.1963 -0.2086 C 0 0 0 0 0 0 6.3269 -0.3017 -0.3794 C 0 0 0 0 0 0 6.4529 -1.5712 -0.9796 C 0 0 0 0 0 0 5.4046 -2.3144 -1.3836 N 0 0 0 0 0 0 4.1691 -1.8060 -1.2124 C 0 0 0 0 0 0 7.5070 0.4720 0.0517 C 0 0 0 0 0 0 7.5670 1.8708 -0.1389 C 0 0 0 0 0 0 8.6909 2.6138 0.2712 C 0 0 0 0 0 0 9.7895 1.9693 0.8882 C 0 0 0 0 0 0 9.7317 0.5767 1.0802 C 0 0 0 0 0 0 8.6078 -0.1635 0.6678 C 0 0 0 0 0 0 10.9273 2.6131 1.3215 O 0 0 0 0 0 0 11.0218 4.0157 1.1209 C 0 0 0 0 0 0 1.2943 3.6384 0.7992 H 0 0 0 0 0 0 1.6504 3.7356 -0.9299 H 0 0 0 0 0 0 -0.0213 3.5851 -0.3818 H 0 0 0 0 0 0 1.4874 -1.9701 -0.3351 H 0 0 0 0 0 0 -1.7826 -0.3070 0.0795 H 0 0 0 0 0 0 -0.8274 -2.7421 -0.9962 H 0 0 0 0 0 0 -0.5641 -2.8151 0.7394 H 0 0 0 0 0 0 -2.9944 -2.3125 1.1274 H 0 0 0 0 0 0 -3.2977 -2.3149 -0.5951 H 0 0 0 0 0 0 -5.0179 -4.1995 0.2801 H 0 0 0 0 0 0 -4.2880 -5.6588 0.9544 H 0 0 0 0 0 0 -4.2538 -4.1611 1.8718 H 0 0 0 0 0 0 -1.7119 -4.7377 -1.4866 H 0 0 0 0 0 0 -2.8560 -5.9686 -0.9908 H 0 0 0 0 0 0 -3.4330 -4.5170 -1.8092 H 0 0 0 0 0 0 4.8690 1.1598 0.2573 H 0 0 0 0 0 0 7.4267 -2.0087 -1.1446 H 0 0 0 0 0 0 3.3650 -2.4354 -1.5634 H 0 0 0 0 0 0 6.7493 2.3914 -0.6156 H 0 0 0 0 0 0 8.6863 3.6789 0.0985 H 0 0 0 0 0 0 10.5627 0.0722 1.5513 H 0 0 0 0 0 0 8.6005 -1.2297 0.8405 H 0 0 0 0 0 0 11.9775 4.3705 1.5066 H 0 0 0 0 0 0 10.9792 4.2708 0.0612 H 0 0 0 0 0 0 10.2333 4.5486 1.6539 H 0 0 0 0 0 0 -2.8807 -4.2232 0.2364 N 0 3 0 0 0 0 -2.1644 -4.5916 0.8491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 52 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 52 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 52 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03856403 > -87.9676 > 9.16124e-05 > 1 > ZINC03856403-1989 $$$$ ZINC03856404 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2927 -4.0399 0.4290 C 0 0 0 0 0 0 -2.3070 -2.5332 0.3069 C 0 0 0 0 0 0 -1.1369 -1.9153 0.4052 N 0 0 0 0 0 0 -1.1120 -0.5739 0.3003 C 0 0 0 0 0 0 -2.3096 0.1354 0.0809 C 0 0 0 0 0 0 -3.4778 -0.6276 -0.0092 C 0 0 0 0 0 0 -3.4846 -1.9513 0.1024 N 0 0 0 0 0 0 -4.6847 -0.0894 -0.2176 N 0 0 0 0 0 0 -5.0098 1.3112 -0.4057 C 0 0 0 0 0 0 -6.5244 1.5272 -0.5744 C 0 0 0 0 0 0 -6.4696 3.5704 -1.9834 C 0 0 0 0 0 0 -8.3274 3.1987 -0.4217 C 0 0 0 0 0 0 0.2156 0.0717 0.4229 C 0 0 0 0 0 0 1.4091 -0.6137 0.1032 C 0 0 0 0 0 0 2.6645 0.0275 0.2168 C 0 0 0 0 0 0 2.6603 1.3665 0.6556 C 0 0 0 0 0 0 1.5411 2.0480 0.9659 N 0 0 0 0 0 0 0.3628 1.4044 0.8575 C 0 0 0 0 0 0 3.9188 -0.6515 -0.1131 C 0 0 0 0 0 0 5.1466 -0.1048 -0.3989 C 0 0 0 0 0 0 6.1487 -1.0835 -0.6636 C 0 0 0 0 0 0 5.6759 -2.3658 -0.5743 C 0 0 0 0 0 0 3.9858 -2.3998 -0.1611 S 0 0 0 0 0 0 -2.0110 -4.4882 -0.5232 H 0 0 0 0 0 0 -1.5728 -4.3556 1.1843 H 0 0 0 0 0 0 -3.2735 -4.4205 0.7142 H 0 0 0 0 0 0 -2.3128 1.2067 -0.0224 H 0 0 0 0 0 0 -5.4002 -0.8019 -0.2716 H 0 0 0 0 0 0 -4.6371 1.8664 0.4569 H 0 0 0 0 0 0 -4.4594 1.6630 -1.2792 H 0 0 0 0 0 0 -6.8979 0.9757 -1.4400 H 0 0 0 0 0 0 -7.0260 1.1058 0.2996 H 0 0 0 0 0 0 -6.9497 3.0753 -2.8296 H 0 0 0 0 0 0 -6.7371 4.6279 -2.0208 H 0 0 0 0 0 0 -5.3903 3.5122 -2.1278 H 0 0 0 0 0 0 -8.6062 2.8344 0.5687 H 0 0 0 0 0 0 -8.5634 4.2639 -0.4513 H 0 0 0 0 0 0 -8.9579 2.6940 -1.1562 H 0 0 0 0 0 0 1.3494 -1.6349 -0.2423 H 0 0 0 0 0 0 3.5831 1.9168 0.7652 H 0 0 0 0 0 0 -0.5020 1.9908 1.1295 H 0 0 0 0 0 0 5.3690 0.9519 -0.4324 H 0 0 0 0 0 0 7.1674 -0.8150 -0.9058 H 0 0 0 0 0 0 6.2139 -3.2916 -0.7222 H 0 0 0 0 0 0 -6.8881 2.9634 -0.6943 N 0 3 0 0 0 0 -6.3835 3.4463 0.0380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 45 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 45 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 45 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03856404 > -95.5801 > 8.89946e-05 > 1 > ZINC03856404-1990 $$$$ ZINC03856411 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.3975 1.8864 0.4789 C 0 0 0 0 0 0 4.5896 0.1431 -1.2400 C 0 0 0 0 0 0 2.3814 0.6463 -0.2701 C 0 0 0 0 0 0 1.3346 1.7572 -0.0767 C 0 0 0 0 0 0 0.0151 1.2176 0.1923 N 0 0 0 0 0 0 -1.1386 1.8954 0.2373 C 0 0 0 0 0 0 -1.1979 3.2836 0.1519 C 0 0 0 0 0 0 -2.4798 3.8574 0.1777 C 0 0 0 0 0 0 -3.5633 3.0708 0.3064 N 0 0 0 0 0 0 -3.4020 1.7526 0.3899 C 0 0 0 0 0 0 -2.2185 1.1362 0.3565 N 0 0 0 0 0 0 -4.6179 0.9146 0.5284 C 0 0 0 0 0 0 -5.9074 1.5016 0.5205 C 0 0 0 0 0 0 -7.0637 0.7070 0.6524 C 0 0 0 0 0 0 -6.9473 -0.6879 0.7944 C 0 0 0 0 0 0 -5.6744 -1.2874 0.8043 C 0 0 0 0 0 0 -4.5188 -0.4915 0.6720 C 0 0 0 0 0 0 -2.7332 5.3167 0.0954 C 0 0 0 0 0 0 -3.8317 5.8789 0.7911 C 0 0 0 0 0 0 -4.1030 7.2603 0.7462 C 0 0 0 0 0 0 -3.2728 8.1125 -0.0021 C 0 0 0 0 0 0 -2.1767 7.5766 -0.7014 C 0 0 0 0 0 0 -1.9069 6.1942 -0.6552 C 0 0 0 0 0 0 -0.8417 5.7265 -1.3530 F 0 0 0 0 0 0 4.5735 1.2160 1.3223 H 0 0 0 0 0 0 5.3638 2.2811 0.1598 H 0 0 0 0 0 0 3.8133 2.7339 0.8389 H 0 0 0 0 0 0 4.1217 -0.3031 -2.1194 H 0 0 0 0 0 0 5.5417 0.5682 -1.5624 H 0 0 0 0 0 0 4.8021 -0.6572 -0.5286 H 0 0 0 0 0 0 2.4606 0.0301 0.6281 H 0 0 0 0 0 0 2.0323 -0.0132 -1.0676 H 0 0 0 0 0 0 1.2722 2.3812 -0.9704 H 0 0 0 0 0 0 1.5990 2.4114 0.7551 H 0 0 0 0 0 0 -0.1298 0.2210 0.2811 H 0 0 0 0 0 0 -0.3220 3.9045 0.0673 H 0 0 0 0 0 0 -6.0173 2.5709 0.4111 H 0 0 0 0 0 0 -8.0406 1.1693 0.6440 H 0 0 0 0 0 0 -7.8344 -1.2972 0.8957 H 0 0 0 0 0 0 -5.5848 -2.3587 0.9137 H 0 0 0 0 0 0 -3.5507 -0.9694 0.6828 H 0 0 0 0 0 0 -4.4797 5.2354 1.3693 H 0 0 0 0 0 0 -4.9501 7.6634 1.2841 H 0 0 0 0 0 0 -3.4784 9.1730 -0.0426 H 0 0 0 0 0 0 -1.5391 8.2269 -1.2821 H 0 0 0 0 0 0 3.7182 1.1820 -0.6380 N 0 3 0 0 0 0 3.5578 1.8673 -1.3654 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03856411 > -69.1914 > 9.07453e-05 > 1 > ZINC03856411-1991 $$$$ ZINC03856420 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.1538 1.5389 -1.3780 C 0 0 0 0 0 0 0.0085 1.1461 -0.0331 S 0 0 0 0 0 0 0.0826 -0.3168 0.0734 O 0 0 0 0 0 0 1.2244 1.9400 -0.2555 O 0 0 0 0 0 0 -0.7897 1.7660 1.4447 C 0 0 0 0 0 0 -0.5255 3.0769 1.8832 C 0 0 0 0 0 0 -1.1549 3.5656 3.0454 C 0 0 0 0 0 0 -2.0566 2.7471 3.7660 C 0 0 0 0 0 0 -2.3331 1.4431 3.3006 C 0 0 0 0 0 0 -1.7019 0.9512 2.1405 C 0 0 0 0 0 0 -2.6637 3.1691 4.8934 N 0 0 0 0 0 0 -2.4061 4.3825 5.6521 C 0 0 0 0 0 0 -1.0689 4.2930 6.4089 C 0 0 0 0 0 0 -0.8177 5.5490 7.2612 C 0 0 0 0 0 0 -3.2471 5.9028 7.5020 C 0 0 0 0 0 0 -3.5363 4.6481 6.6576 C 0 0 0 0 0 0 -1.7016 6.9354 9.1288 C 0 0 0 0 0 0 -0.6060 6.6099 10.1253 C 0 0 0 0 0 0 -0.8836 5.7796 11.2337 C 0 0 0 0 0 0 0.1373 5.4607 12.1495 C 0 0 0 0 0 0 1.4358 5.9713 11.9643 C 0 0 0 0 0 0 1.7142 6.8066 10.8663 C 0 0 0 0 0 0 0.6959 7.1283 9.9487 C 0 0 0 0 0 0 -2.0974 1.0306 -1.1939 H 0 0 0 0 0 0 -1.2968 2.6157 -1.4243 H 0 0 0 0 0 0 -0.7205 1.1835 -2.3112 H 0 0 0 0 0 0 0.1714 3.6922 1.3320 H 0 0 0 0 0 0 -0.9278 4.5706 3.3643 H 0 0 0 0 0 0 -3.0193 0.7983 3.8304 H 0 0 0 0 0 0 -1.8976 -0.0518 1.7879 H 0 0 0 0 0 0 -3.3648 2.5355 5.2580 H 0 0 0 0 0 0 -2.3706 5.2193 4.9515 H 0 0 0 0 0 0 -1.0574 3.4056 7.0447 H 0 0 0 0 0 0 -0.2432 4.1641 5.7071 H 0 0 0 0 0 0 -0.6825 6.4167 6.6127 H 0 0 0 0 0 0 0.1187 5.4157 7.8046 H 0 0 0 0 0 0 -3.2483 6.7880 6.8627 H 0 0 0 0 0 0 -4.0531 6.0379 8.2255 H 0 0 0 0 0 0 -4.4814 4.7775 6.1262 H 0 0 0 0 0 0 -3.6708 3.7851 7.3126 H 0 0 0 0 0 0 -1.4544 7.8388 8.5676 H 0 0 0 0 0 0 -2.6069 7.1627 9.6952 H 0 0 0 0 0 0 -1.8758 5.3858 11.4048 H 0 0 0 0 0 0 -0.0723 4.8293 13.0025 H 0 0 0 0 0 0 2.2179 5.7298 12.6715 H 0 0 0 0 0 0 2.7115 7.2047 10.7354 H 0 0 0 0 0 0 0.9306 7.7784 9.1171 H 0 0 0 0 0 0 -1.9416 5.7952 8.2077 N 0 3 0 0 0 0 -1.9926 4.9805 8.8044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 48 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03856420 > 9.39611 > 0.000101445 > 1 > ZINC03856420-1992 $$$$ ZINC03856422 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.2422 -1.1751 -1.4963 C 0 0 0 0 0 0 2.9140 -0.5101 -1.1966 C 0 0 0 0 0 0 2.6812 0.0657 0.0704 C 0 0 0 0 0 0 1.4406 0.6713 0.3532 C 0 0 0 0 0 0 0.4350 0.7006 -0.6342 C 0 0 0 0 0 0 0.6592 0.1174 -1.8966 C 0 0 0 0 0 0 1.9005 -0.4867 -2.1779 C 0 0 0 0 0 0 -1.1353 1.4998 -0.2868 S 0 0 0 0 0 0 -1.0701 2.0960 1.0584 O 0 0 0 0 0 0 -2.2165 0.5697 -0.6354 O 0 0 0 0 0 0 -1.1791 2.8160 -1.4436 N 0 0 2 0 0 0 -1.5747 2.5085 -2.8417 C 0 0 0 0 0 0 -2.0990 3.5602 -3.7983 C 0 0 0 0 0 0 -0.7190 2.9685 -4.0013 C 0 0 0 0 0 0 -0.7091 4.1838 -1.1022 C 0 0 0 0 0 0 0.6961 4.1887 -0.4586 C 0 0 0 0 0 0 1.0911 5.5915 0.0306 C 0 0 0 0 0 0 -1.2602 6.2621 0.2779 C 0 0 0 0 0 0 -1.7536 4.8933 -0.2141 C 0 0 0 0 0 0 0.4676 7.3975 1.6305 C 0 0 0 0 0 0 1.5945 7.1441 2.6131 C 0 0 0 0 0 0 1.3245 6.5192 3.8507 C 0 0 0 0 0 0 2.3726 6.2636 4.7554 C 0 0 0 0 0 0 3.6911 6.6337 4.4303 C 0 0 0 0 0 0 3.9630 7.2650 3.2020 C 0 0 0 0 0 0 2.9176 7.5222 2.2946 C 0 0 0 0 0 0 4.1953 -2.2366 -1.2511 H 0 0 0 0 0 0 4.4978 -1.0801 -2.5523 H 0 0 0 0 0 0 5.0478 -0.7255 -0.9149 H 0 0 0 0 0 0 3.4483 0.0330 0.8317 H 0 0 0 0 0 0 1.2549 1.1000 1.3268 H 0 0 0 0 0 0 -0.1240 0.1236 -2.6397 H 0 0 0 0 0 0 2.0670 -0.9416 -3.1447 H 0 0 0 0 0 0 -2.0375 1.5258 -2.9150 H 0 0 0 0 0 0 -2.8763 3.2475 -4.4938 H 0 0 0 0 0 0 -2.1788 4.5945 -3.4756 H 0 0 0 0 0 0 -0.5925 2.2745 -4.8307 H 0 0 0 0 0 0 0.1435 3.5994 -3.8004 H 0 0 0 0 0 0 -0.6114 4.7792 -2.0069 H 0 0 0 0 0 0 0.7599 3.5161 0.3933 H 0 0 0 0 0 0 1.4318 3.8240 -1.1780 H 0 0 0 0 0 0 1.2292 6.2640 -0.8182 H 0 0 0 0 0 0 2.0578 5.5190 0.5307 H 0 0 0 0 0 0 -1.1865 6.9586 -0.5597 H 0 0 0 0 0 0 -2.0000 6.6762 0.9654 H 0 0 0 0 0 0 -2.6831 5.0162 -0.7735 H 0 0 0 0 0 0 -2.0187 4.2860 0.6501 H 0 0 0 0 0 0 0.7589 8.1524 0.8976 H 0 0 0 0 0 0 -0.3707 7.8169 2.1905 H 0 0 0 0 0 0 0.3186 6.2363 4.1288 H 0 0 0 0 0 0 2.1687 5.7895 5.7061 H 0 0 0 0 0 0 4.4942 6.4421 5.1291 H 0 0 0 0 0 0 4.9766 7.5573 2.9629 H 0 0 0 0 0 0 3.1482 8.0157 1.3605 H 0 0 0 0 0 0 0.0584 6.1413 0.9529 N 0 3 0 0 0 0 -0.0540 5.4630 1.6962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 55 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03856422 > 43.8336 > 5.39915e-05 > 1 > 11_R_8_15_12 > 11_R_8_15_12 > ZINC03856422-1993 $$$$ ZINC03856427 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.2759 8.1419 5.0670 C 0 0 0 0 0 0 -4.9239 8.4889 4.8842 C 0 0 0 0 0 0 -4.1139 7.7360 4.0124 C 0 0 0 0 0 0 -4.6555 6.6313 3.3202 C 0 0 0 0 0 0 -6.0123 6.2878 3.5038 C 0 0 0 0 0 0 -6.8198 7.0426 4.3762 C 0 0 0 0 0 0 -3.7830 5.8122 2.3932 C 0 0 0 0 0 0 -3.1206 4.6416 3.1434 C 0 0 0 0 0 0 -1.1995 3.0867 3.0548 C 0 0 0 0 0 0 -0.1010 2.5382 2.1324 C 0 0 0 0 0 0 -0.6521 1.8177 0.8717 C 0 0 0 0 0 0 -1.9847 2.3643 0.2886 C 0 0 0 0 0 0 -2.9358 2.9253 1.3554 C 0 0 0 0 0 0 0.3838 1.6516 -0.1762 N 0 0 0 0 0 0 0.6610 0.2658 -0.4811 C 0 0 0 0 0 0 0.9271 -0.7537 0.6176 C 0 0 0 0 0 0 2.0591 -0.2764 -0.2521 C 0 0 0 0 0 0 0.9370 2.6190 -0.9715 C 0 0 0 0 0 0 1.6139 2.3114 -1.9513 O 0 0 0 0 0 0 0.8556 4.0810 -0.6565 C 0 0 0 0 0 0 1.7216 5.0640 -1.0564 C 0 0 0 0 0 0 1.2234 6.3003 -0.5638 C 0 0 0 0 0 0 0.0707 6.0001 0.0983 C 0 0 0 0 0 0 -0.1683 4.6568 0.0574 O 0 0 0 0 0 0 -6.8979 8.7232 5.7337 H 0 0 0 0 0 0 -4.5121 9.3378 5.4121 H 0 0 0 0 0 0 -3.0801 8.0225 3.8822 H 0 0 0 0 0 0 -6.4506 5.4511 2.9787 H 0 0 0 0 0 0 -7.8603 6.7836 4.5148 H 0 0 0 0 0 0 -3.0281 6.4669 1.9549 H 0 0 0 0 0 0 -4.4032 5.4636 1.5669 H 0 0 0 0 0 0 -3.8773 3.9961 3.5941 H 0 0 0 0 0 0 -2.5517 5.0648 3.9736 H 0 0 0 0 0 0 -1.6784 2.2712 3.6009 H 0 0 0 0 0 0 -0.7328 3.7280 3.8050 H 0 0 0 0 0 0 0.5220 1.8403 2.6952 H 0 0 0 0 0 0 0.5832 3.3463 1.8842 H 0 0 0 0 0 0 -0.9475 0.8351 1.2415 H 0 0 0 0 0 0 -1.8298 3.1188 -0.4794 H 0 0 0 0 0 0 -2.4895 1.5585 -0.2485 H 0 0 0 0 0 0 -3.3872 2.1087 1.9228 H 0 0 0 0 0 0 -3.7571 3.4363 0.8525 H 0 0 0 0 0 0 0.1571 -0.1169 -1.3679 H 0 0 0 0 0 0 0.9581 -0.4350 1.6572 H 0 0 0 0 0 0 0.5747 -1.7713 0.4570 H 0 0 0 0 0 0 2.4531 -0.9672 -0.9958 H 0 0 0 0 0 0 2.7976 0.3842 0.1987 H 0 0 0 0 0 0 2.6111 4.9004 -1.6507 H 0 0 0 0 0 0 1.6505 7.2854 -0.6963 H 0 0 0 0 0 0 -0.6573 6.6094 0.6140 H 0 0 0 0 0 0 -2.2153 3.8407 2.2774 N 0 3 0 0 0 0 -1.6979 4.4954 1.7039 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03856427 > 100.807 > 8.28353e-05 > 1 > ZINC03856427-1994 $$$$ ZINC03856428 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.9651 11.3843 3.8903 C 0 0 0 0 0 0 0.8488 11.0711 3.0920 C 0 0 0 0 0 0 0.5670 9.7300 2.7680 C 0 0 0 0 0 0 1.4034 8.6966 3.2424 C 0 0 0 0 0 0 2.5204 9.0139 4.0453 C 0 0 0 0 0 0 2.7996 10.3559 4.3676 C 0 0 0 0 0 0 1.1100 7.2554 2.8831 C 0 0 0 0 0 0 1.8515 6.8422 1.5979 C 0 0 0 0 0 0 1.8260 5.2219 -0.2667 C 0 0 0 0 0 0 1.3167 3.8435 -0.7135 C 0 0 0 0 0 0 1.8809 2.7034 0.1607 C 0 0 0 0 0 0 1.7428 3.0072 1.6703 C 0 0 0 0 0 0 2.2451 4.4197 2.0117 C 0 0 0 0 0 0 1.2540 1.4126 -0.2250 N 0 0 1 0 0 0 2.0652 0.3913 -0.9354 C 0 0 0 0 0 0 3.2609 0.7448 -1.7964 C 0 0 0 0 0 0 3.4622 0.0550 -0.4625 C 0 0 0 0 0 0 -0.3881 0.9999 0.2280 S 0 0 0 0 0 0 -1.0799 2.2535 0.5735 O 0 0 0 0 0 0 -0.9258 0.1179 -0.8153 O 0 0 0 0 0 0 -0.1700 0.0365 1.7280 C 0 0 0 0 0 0 0.5453 -1.1768 1.6834 C 0 0 0 0 0 0 0.7358 -1.9206 2.8653 C 0 0 0 0 0 0 0.2079 -1.4515 4.0851 C 0 0 0 0 0 0 -0.5154 -0.2424 4.1261 C 0 0 0 0 0 0 -0.7062 0.5040 2.9457 C 0 0 0 0 0 0 2.1781 12.4142 4.1417 H 0 0 0 0 0 0 0.2067 11.8634 2.7329 H 0 0 0 0 0 0 -0.2982 9.5104 2.1586 H 0 0 0 0 0 0 3.1699 8.2390 4.4264 H 0 0 0 0 0 0 3.6521 10.6008 4.9859 H 0 0 0 0 0 0 0.0317 7.1373 2.7624 H 0 0 0 0 0 0 1.3940 6.6336 3.7323 H 0 0 0 0 0 0 2.9284 6.9788 1.7161 H 0 0 0 0 0 0 1.5454 7.5305 0.8074 H 0 0 0 0 0 0 2.8960 5.3110 -0.4654 H 0 0 0 0 0 0 1.3318 5.9874 -0.8680 H 0 0 0 0 0 0 1.5897 3.6711 -1.7564 H 0 0 0 0 0 0 0.2277 3.8519 -0.7014 H 0 0 0 0 0 0 2.9516 2.6659 -0.0256 H 0 0 0 0 0 0 0.7143 2.9321 2.0142 H 0 0 0 0 0 0 2.2997 2.2649 2.2454 H 0 0 0 0 0 0 3.3247 4.4808 1.8597 H 0 0 0 0 0 0 2.0725 4.6005 3.0728 H 0 0 0 0 0 0 1.4444 -0.4272 -1.2958 H 0 0 0 0 0 0 3.4172 0.1433 -2.6907 H 0 0 0 0 0 0 3.5693 1.7817 -1.8964 H 0 0 0 0 0 0 3.8949 0.6314 0.3517 H 0 0 0 0 0 0 3.7550 -0.9935 -0.4843 H 0 0 0 0 0 0 0.9334 -1.5395 0.7435 H 0 0 0 0 0 0 1.2771 -2.8561 2.8351 H 0 0 0 0 0 0 0.3465 -2.0291 4.9891 H 0 0 0 0 0 0 -0.9329 0.1031 5.0616 H 0 0 0 0 0 0 -1.2731 1.4229 2.9692 H 0 0 0 0 0 0 1.5566 5.4457 1.1791 N 0 3 0 0 0 0 0.5595 5.3135 1.2979 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03856428 > 54.4284 > 4.89104e-05 > 1 > 14_R_18_11_15 > 14_R_18_11_15 > ZINC03856428-1995 $$$$ ZINC03856429 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 10.0696 4.3167 1.2600 C 0 0 0 0 0 0 10.6747 2.6878 -0.4752 C 0 0 0 0 0 0 8.2967 3.0849 0.0334 C 0 0 0 0 0 0 7.1979 4.1612 0.0618 C 0 0 0 0 0 0 5.8666 3.5845 0.0314 N 0 0 0 0 0 0 4.7058 4.2512 0.0178 C 0 0 0 0 0 0 4.6434 5.6365 0.0081 C 0 0 0 0 0 0 3.3576 6.2011 -0.0048 C 0 0 0 0 0 0 2.2755 5.4109 -0.0070 N 0 0 0 0 0 0 2.4391 4.0918 0.0034 C 0 0 0 0 0 0 3.6293 3.4816 0.0162 N 0 0 0 0 0 0 1.2205 3.2355 0.0006 C 0 0 0 0 0 0 1.3345 1.8258 0.0103 C 0 0 0 0 0 0 0.1693 1.0442 0.0075 C 0 0 0 0 0 0 -1.0745 1.6925 -0.0050 C 0 0 0 0 0 0 -1.1001 3.0956 -0.0141 C 0 0 0 0 0 0 0.0118 3.8478 -0.0114 N 0 0 0 0 0 0 3.1262 7.6672 -0.0162 C 0 0 0 0 0 0 1.8306 8.2251 -0.0303 C 0 0 0 0 0 0 1.6779 9.6189 -0.0407 C 0 0 0 0 0 0 2.8323 10.4165 -0.0367 C 0 0 0 0 0 0 4.0840 9.7834 -0.0224 C 0 0 0 0 0 0 4.2357 8.4464 -0.0122 N 0 0 0 0 0 0 10.0856 3.5994 2.0827 H 0 0 0 0 0 0 11.0683 4.7487 1.1752 H 0 0 0 0 0 0 9.3967 5.1294 1.5353 H 0 0 0 0 0 0 10.4164 2.2875 -1.4572 H 0 0 0 0 0 0 11.6586 3.1515 -0.5649 H 0 0 0 0 0 0 10.7599 1.8495 0.2189 H 0 0 0 0 0 0 8.2059 2.4180 0.8935 H 0 0 0 0 0 0 8.1437 2.4674 -0.8544 H 0 0 0 0 0 0 7.2977 4.8313 -0.7941 H 0 0 0 0 0 0 7.2695 4.7755 0.9605 H 0 0 0 0 0 0 5.7340 2.5829 0.0563 H 0 0 0 0 0 0 5.5074 6.2802 0.0100 H 0 0 0 0 0 0 2.3053 1.3545 0.0198 H 0 0 0 0 0 0 0.2277 -0.0345 0.0147 H 0 0 0 0 0 0 -1.9961 1.1286 -0.0076 H 0 0 0 0 0 0 -2.0402 3.6272 -0.0238 H 0 0 0 0 0 0 0.9633 7.5787 -0.0331 H 0 0 0 0 0 0 0.6948 10.0668 -0.0517 H 0 0 0 0 0 0 2.7599 11.4944 -0.0444 H 0 0 0 0 0 0 4.9918 10.3686 -0.0189 H 0 0 0 0 0 0 9.6627 3.6693 -0.0132 N 0 3 0 0 0 0 9.6361 4.3955 -0.7176 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 44 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03856429 > -175.268 > 5.31317e-05 > 1 > ZINC03856429-1996 $$$$ ZINC03856523 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.8564 0.0805 2.4008 C 0 0 0 0 0 0 -4.6756 -0.2743 0.9196 C 0 0 0 0 0 0 -3.3793 -0.8094 0.6859 O 0 0 0 0 0 0 -2.3424 -0.0155 0.3615 C 0 0 0 0 0 0 -2.4639 1.2123 0.2705 O 0 0 0 0 0 0 -1.0623 -0.7301 0.1597 C 0 0 0 0 0 0 -0.8885 -2.1673 0.1194 C 0 0 0 0 0 0 0.4240 -2.5317 -0.0437 C 0 0 0 0 0 0 1.4716 -1.1633 -0.1763 S 0 0 0 0 0 0 0.1342 -0.0415 -0.0121 C 0 0 0 0 0 0 0.2827 1.3149 -0.0462 N 0 0 0 0 0 0 1.3897 2.0609 -0.1889 C 0 0 0 0 0 0 2.5366 1.6379 -0.3167 O 0 0 0 0 0 0 1.2066 3.5719 -0.1977 C 0 0 0 0 0 0 2.5809 5.6472 -0.4202 C 0 0 0 0 0 0 3.9766 6.1366 -0.2632 C 0 0 0 0 0 0 4.8026 6.9196 -1.0206 C 0 0 0 0 0 0 6.0369 6.9909 -0.3171 C 0 0 0 0 0 0 5.8757 6.2420 0.8136 C 0 0 0 0 0 0 4.6238 5.7069 0.8569 O 0 0 0 0 0 0 0.9564 -3.9264 -0.1031 C 0 0 0 0 0 0 -0.0560 -4.9436 0.4416 C 0 0 0 0 0 0 -1.4658 -4.6546 -0.0993 C 0 0 0 0 0 0 -1.9555 -3.2350 0.2566 C 0 0 0 0 0 0 -4.7006 -0.7925 3.0352 H 0 0 0 0 0 0 -4.1554 0.8547 2.7132 H 0 0 0 0 0 0 -5.8644 0.4511 2.5883 H 0 0 0 0 0 0 -4.8690 0.5928 0.2859 H 0 0 0 0 0 0 -5.4081 -1.0308 0.6372 H 0 0 0 0 0 0 -0.5999 1.8076 0.0438 H 0 0 0 0 0 0 0.6722 3.8553 -1.1059 H 0 0 0 0 0 0 0.6152 3.8898 0.6624 H 0 0 0 0 0 0 2.2151 5.8621 -1.4254 H 0 0 0 0 0 0 1.9291 6.1669 0.2837 H 0 0 0 0 0 0 4.5599 7.3925 -1.9629 H 0 0 0 0 0 0 6.9339 7.5259 -0.6003 H 0 0 0 0 0 0 6.5219 6.0008 1.6481 H 0 0 0 0 0 0 1.1933 -4.1693 -1.1397 H 0 0 0 0 0 0 1.8929 -3.9994 0.4513 H 0 0 0 0 0 0 0.2568 -5.9588 0.1944 H 0 0 0 0 0 0 -0.0785 -4.8832 1.5306 H 0 0 0 0 0 0 -1.4408 -4.7568 -1.1852 H 0 0 0 0 0 0 -2.1782 -5.3986 0.2589 H 0 0 0 0 0 0 -2.8144 -3.0108 -0.3762 H 0 0 0 0 0 0 -2.3237 -3.2424 1.2833 H 0 0 0 0 0 0 2.5429 4.1992 -0.1670 N 0 3 0 0 0 0 3.1103 3.7020 -0.8432 H 0 0 0 0 0 0 2.9739 4.0066 0.7269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 46 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03856523 > -16.5041 > 0.000119773 > 1 > ZINC03856523-1997 $$$$ ZINC03856531 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.0373 1.6140 0.9734 C 0 0 0 0 0 0 -0.6909 1.4470 0.2511 C 0 0 0 0 0 0 -0.9526 2.9336 -1.7261 C 0 0 0 0 0 0 -1.7611 3.0237 -3.0304 C 0 0 0 0 0 0 0.1919 0.7439 -1.9595 C 0 0 0 0 0 0 -0.0605 -0.7501 -1.8073 C 0 0 0 0 0 0 0.9899 -1.5985 -1.4067 C 0 0 0 0 0 0 0.7808 -2.9885 -1.2763 C 0 0 0 0 0 0 1.8506 -3.9116 -0.8585 C 0 0 0 0 0 0 1.5538 -5.2145 -0.6880 C 0 0 0 0 0 0 0.2126 -5.7732 -0.9572 C 0 0 0 0 0 0 -0.0433 -6.9633 -0.8057 O 0 0 0 0 0 0 -0.7310 -4.8848 -1.3877 O 0 0 0 0 0 0 -0.4985 -3.5334 -1.5319 C 0 0 0 0 0 0 -1.5628 -2.6843 -1.9273 C 0 0 0 0 0 0 -1.3371 -1.2966 -2.0672 C 0 0 0 0 0 0 -2.3614 -0.4650 -2.4289 O 0 0 0 0 0 0 -2.9497 -3.2557 -2.1998 C 0 0 0 0 0 0 3.2067 -3.4436 -0.5329 C 0 0 0 0 0 0 4.0340 -2.9182 -1.5481 C 0 0 0 0 0 0 5.3310 -2.4668 -1.2346 C 0 0 0 0 0 0 5.8018 -2.5413 0.0910 C 0 0 0 0 0 0 4.9779 -3.0703 1.1038 C 0 0 0 0 0 0 3.6808 -3.5234 0.7933 C 0 0 0 0 0 0 -1.9095 1.4964 2.0507 H 0 0 0 0 0 0 -2.4828 2.5959 0.8125 H 0 0 0 0 0 0 -2.7589 0.8610 0.6525 H 0 0 0 0 0 0 -0.2891 0.4732 0.5362 H 0 0 0 0 0 0 0.0320 2.1834 0.6071 H 0 0 0 0 0 0 -1.4590 3.5527 -0.9847 H 0 0 0 0 0 0 0.0373 3.3751 -1.8560 H 0 0 0 0 0 0 -1.2820 2.5033 -3.8599 H 0 0 0 0 0 0 -2.7632 2.6093 -2.9103 H 0 0 0 0 0 0 -1.8790 4.0648 -3.3356 H 0 0 0 0 0 0 0.1581 0.9600 -3.0276 H 0 0 0 0 0 0 1.1936 1.0115 -1.6187 H 0 0 0 0 0 0 1.9660 -1.1829 -1.2020 H 0 0 0 0 0 0 2.3110 -5.9091 -0.3534 H 0 0 0 0 0 0 -3.1113 -0.9558 -2.7511 H 0 0 0 0 0 0 -3.1589 -3.2436 -3.2698 H 0 0 0 0 0 0 -3.0556 -4.2855 -1.8581 H 0 0 0 0 0 0 -3.7171 -2.6763 -1.6864 H 0 0 0 0 0 0 3.6827 -2.8729 -2.5691 H 0 0 0 0 0 0 5.9714 -2.0746 -2.0119 H 0 0 0 0 0 0 6.8007 -2.2035 0.3297 H 0 0 0 0 0 0 5.3455 -3.1363 2.1182 H 0 0 0 0 0 0 3.0564 -3.9333 1.5747 H 0 0 0 0 0 0 -0.8297 1.5368 -1.2286 N 0 3 0 0 0 0 -1.6888 1.0475 -1.4739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03856531 > 27.3854 > 6.13121e-05 > 1 > ZINC03856531-1998 $$$$ ZINC03856708 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -10.2404 4.3686 7.6722 C 0 0 0 0 0 0 -11.0957 6.1389 6.1409 C 0 0 0 0 0 0 -11.3917 7.1201 7.2589 C 0 0 0 0 0 0 -12.5188 6.9373 8.0902 C 0 0 0 0 0 0 -12.7769 7.8423 9.1376 C 0 0 0 0 0 0 -11.9136 8.9323 9.3566 C 0 0 0 0 0 0 -10.7929 9.1213 8.5261 C 0 0 0 0 0 0 -10.5315 8.2184 7.4777 C 0 0 0 0 0 0 -9.3988 4.5079 5.3391 C 0 0 0 0 0 0 -7.8720 4.4225 5.5059 C 0 0 1 0 0 0 -7.6157 3.7064 6.2896 H 0 0 0 0 0 0 -7.1340 4.0446 4.2131 C 0 0 0 0 0 0 -5.7880 3.7956 4.5843 O 0 0 0 0 0 0 -4.8918 3.4252 3.6051 C 0 0 0 0 0 0 -5.2188 3.2882 2.2319 C 0 0 0 0 0 0 -4.2340 2.9047 1.3002 C 0 0 0 0 0 0 -2.9171 2.6555 1.7330 C 0 0 0 0 0 0 -2.5758 2.7876 3.0975 C 0 0 0 0 0 0 -3.5683 3.1718 4.0203 C 0 0 0 0 0 0 -1.2901 2.5493 3.5534 O 0 0 0 0 0 0 -0.2508 2.1695 2.7297 C 0 0 0 0 0 0 0.8815 1.9638 3.1597 O 0 0 0 0 0 0 -0.6089 2.0312 1.2980 C 0 0 0 0 0 0 -1.8346 2.2549 0.8416 C 0 0 0 0 0 0 -1.9444 2.0481 -0.6465 C 0 0 0 0 0 0 -0.5066 1.6367 -1.0612 C 0 0 0 0 0 0 0.3631 1.6286 0.2234 C 0 0 0 0 0 0 -7.4551 5.7171 5.9015 O 0 0 0 0 0 0 -9.3754 3.7499 7.9132 H 0 0 0 0 0 0 -10.4598 4.9594 8.5629 H 0 0 0 0 0 0 -11.0886 3.7071 7.4890 H 0 0 0 0 0 0 -10.8482 6.7235 5.2527 H 0 0 0 0 0 0 -11.9872 5.5588 5.8953 H 0 0 0 0 0 0 -13.1983 6.1107 7.9354 H 0 0 0 0 0 0 -13.6414 7.7074 9.7735 H 0 0 0 0 0 0 -12.1158 9.6294 10.1584 H 0 0 0 0 0 0 -10.1381 9.9657 8.6939 H 0 0 0 0 0 0 -9.6690 8.3867 6.8472 H 0 0 0 0 0 0 -9.6094 5.0502 4.4153 H 0 0 0 0 0 0 -9.8476 3.5196 5.2236 H 0 0 0 0 0 0 -7.2053 4.8419 3.4704 H 0 0 0 0 0 0 -7.5684 3.1381 3.7875 H 0 0 0 0 0 0 -6.2153 3.4705 1.8606 H 0 0 0 0 0 0 -4.4913 2.8030 0.2558 H 0 0 0 0 0 0 -3.3046 3.2716 5.0631 H 0 0 0 0 0 0 -2.2575 2.9693 -1.1395 H 0 0 0 0 0 0 -2.6684 1.2642 -0.8724 H 0 0 0 0 0 0 -0.1015 2.3366 -1.7936 H 0 0 0 0 0 0 -0.5074 0.6514 -1.5296 H 0 0 0 0 0 0 0.7748 0.6408 0.4346 H 0 0 0 0 0 0 1.1850 2.3436 0.1677 H 0 0 0 0 0 0 -6.5019 5.7396 5.8390 H 0 0 0 0 0 0 -9.9723 5.2372 6.4977 N 0 3 2 0 0 0 -9.1946 5.8486 6.7424 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 53 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 28 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03856708 > 10_S_28_12_9_11 > 53_R_9_2_1_54 > 48.5507 > 6.74618e-05 > 1 > 10_S_28_12_9_11 > 53_R_9_2_1_54 > 10_S_28_12_9_11 > 53_R_9_2_1_54 > ZINC03856708-1999 $$$$ ZINC03856709 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.2654 11.6102 0.2293 C 0 0 0 0 0 0 6.7569 10.1980 -1.7572 C 0 0 0 0 0 0 8.2661 10.2401 -1.6203 C 0 0 0 0 0 0 8.9840 11.4048 -1.9703 C 0 0 0 0 0 0 10.3840 11.4409 -1.8241 C 0 0 0 0 0 0 11.0708 10.3155 -1.3309 C 0 0 0 0 0 0 10.3591 9.1509 -0.9862 C 0 0 0 0 0 0 8.9592 9.1110 -1.1312 C 0 0 0 0 0 0 4.7037 9.7895 -0.4113 C 0 0 0 0 0 0 4.7036 8.2505 -0.3446 C 0 0 2 0 0 0 4.9558 7.8260 -1.3184 H 0 0 0 0 0 0 3.3675 7.6593 0.1288 C 0 0 0 0 0 0 3.4601 6.2591 -0.0771 O 0 0 0 0 0 0 2.3815 5.4705 0.2603 C 0 0 0 0 0 0 1.1754 5.9623 0.8212 C 0 0 0 0 0 0 0.1240 5.0787 1.1356 C 0 0 0 0 0 0 0.2696 3.6992 0.8921 C 0 0 0 0 0 0 1.4649 3.1939 0.3336 C 0 0 0 0 0 0 2.5097 4.0863 0.0233 C 0 0 0 0 0 0 1.6378 1.8431 0.0824 O 0 0 0 0 0 0 0.6756 0.8918 0.3510 C 0 0 0 0 0 0 0.8542 -0.3012 0.1182 O 0 0 0 0 0 0 -0.5783 1.4219 0.9371 C 0 0 0 0 0 0 -0.7633 2.7122 1.1852 C 0 0 0 0 0 0 -2.1173 2.9986 1.7802 C 0 0 0 0 0 0 -2.7783 1.5970 1.8653 C 0 0 0 0 0 0 -1.7591 0.5681 1.3090 C 0 0 0 0 0 0 5.7073 7.8979 0.5904 O 0 0 0 0 0 0 5.8475 11.6001 1.2372 H 0 0 0 0 0 0 7.3183 11.8772 0.3305 H 0 0 0 0 0 0 5.7690 12.3994 -0.3372 H 0 0 0 0 0 0 6.5014 9.2618 -2.2549 H 0 0 0 0 0 0 6.4085 10.9993 -2.4115 H 0 0 0 0 0 0 8.4771 12.2780 -2.3571 H 0 0 0 0 0 0 10.9373 12.3298 -2.0951 H 0 0 0 0 0 0 12.1467 10.3432 -1.2234 H 0 0 0 0 0 0 10.8934 8.2868 -0.6151 H 0 0 0 0 0 0 8.4325 8.2043 -0.8662 H 0 0 0 0 0 0 4.1349 10.1562 -1.2678 H 0 0 0 0 0 0 4.1987 10.1674 0.4799 H 0 0 0 0 0 0 2.5486 8.0626 -0.4699 H 0 0 0 0 0 0 3.1785 7.8999 1.1770 H 0 0 0 0 0 0 1.0249 7.0114 1.0235 H 0 0 0 0 0 0 -0.7915 5.4614 1.5632 H 0 0 0 0 0 0 3.4223 3.6972 -0.4040 H 0 0 0 0 0 0 -2.0144 3.4555 2.7653 H 0 0 0 0 0 0 -2.6842 3.6726 1.1369 H 0 0 0 0 0 0 -3.0412 1.3566 2.8965 H 0 0 0 0 0 0 -3.7031 1.5711 1.2871 H 0 0 0 0 0 0 -1.4720 -0.1717 2.0575 H 0 0 0 0 0 0 -2.1409 0.0450 0.4312 H 0 0 0 0 0 0 5.5907 6.9722 0.7965 H 0 0 0 0 0 0 6.1011 10.2901 -0.4289 N 0 3 2 0 0 0 6.5635 9.5969 0.1576 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 53 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 28 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03856709 > 10_R_28_12_9_11 > 53_R_9_2_1_54 > 48.2606 > 9.20274e-05 > 1 > 10_R_28_12_9_11 > 53_R_9_2_1_54 > 10_R_28_12_9_11 > 53_R_9_2_1_54 > ZINC03856709-2000 $$$$ ZINC03857085 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -3.6414 4.7518 6.3919 C 0 0 0 0 0 0 -3.4893 6.0960 6.0023 C 0 0 0 0 0 0 -2.8317 6.4241 4.8016 C 0 0 0 0 0 0 -2.3239 5.3827 3.9886 C 0 0 0 0 0 0 -2.4705 4.0029 4.3714 C 0 0 0 0 0 0 -3.1360 3.7168 5.5824 C 0 0 0 0 0 0 -1.9128 3.0909 3.4582 N 0 0 0 0 0 0 -1.4172 3.8758 2.5053 C 0 0 0 0 0 0 -1.6455 5.1510 2.8005 N 0 0 0 0 0 0 -1.2096 6.1758 1.9367 C 0 0 0 0 0 0 -1.3669 7.5802 2.0949 C 0 0 0 0 0 0 -0.8917 8.5276 1.1684 C 0 0 0 0 0 0 -0.2222 8.1084 0.0146 C 0 0 0 0 0 0 -0.0381 6.7365 -0.1942 C 0 0 0 0 0 0 -0.5120 5.7822 0.7307 C 0 0 0 0 0 0 -0.2860 4.4680 0.4426 N 0 0 0 0 0 0 -0.7314 3.5376 1.3147 C 0 0 0 0 0 0 -0.5231 2.2435 1.0599 N 0 0 0 0 0 0 0.2066 1.6552 -0.0455 C 0 0 0 0 0 0 0.1600 0.1240 0.0184 C 0 0 0 0 0 0 0.9047 -0.5332 -1.1556 C 0 0 0 0 0 0 1.5428 -2.6888 -0.0869 C 0 0 0 0 0 0 1.3627 -4.2172 -0.1468 C 0 0 0 0 0 0 1.7308 -4.6741 -1.4406 O 0 0 0 0 0 0 0.9156 -4.1347 -2.4710 C 0 0 0 0 0 0 1.0858 -2.6041 -2.4875 C 0 0 0 0 0 0 -4.1477 4.5119 7.3152 H 0 0 0 0 0 0 -3.8815 6.8817 6.6320 H 0 0 0 0 0 0 -2.7602 7.4719 4.5816 H 0 0 0 0 0 0 -3.2561 2.6886 5.8872 H 0 0 0 0 0 0 -1.8653 7.9863 2.9460 H 0 0 0 0 0 0 -1.0452 9.5824 1.3502 H 0 0 0 0 0 0 0.1465 8.8295 -0.7028 H 0 0 0 0 0 0 0.4780 6.4019 -1.0823 H 0 0 0 0 0 0 -0.8906 1.6792 1.8202 H 0 0 0 0 0 0 1.2376 2.0123 -0.0141 H 0 0 0 0 0 0 -0.2266 2.0159 -0.9802 H 0 0 0 0 0 0 0.5896 -0.1928 0.9692 H 0 0 0 0 0 0 -0.8829 -0.1973 0.0203 H 0 0 0 0 0 0 0.4912 -0.1308 -2.0826 H 0 0 0 0 0 0 1.9598 -0.2523 -1.1450 H 0 0 0 0 0 0 2.6020 -2.4439 -0.1891 H 0 0 0 0 0 0 1.2334 -2.3364 0.8974 H 0 0 0 0 0 0 0.3345 -4.5051 0.0799 H 0 0 0 0 0 0 1.9989 -4.7019 0.5950 H 0 0 0 0 0 0 -0.1276 -4.4177 -2.3189 H 0 0 0 0 0 0 1.2243 -4.5598 -3.4269 H 0 0 0 0 0 0 0.4413 -2.1759 -3.2574 H 0 0 0 0 0 0 2.1130 -2.3550 -2.7622 H 0 0 0 0 0 0 0.7642 -2.0141 -1.1614 N 0 3 0 0 0 0 -0.2144 -2.2068 -0.9903 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03857085 > 86.3659 > 9.57222e-05 > 1 > ZINC03857085-2001 $$$$ ZINC03857085 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -3.7247 5.1256 6.5298 C 0 0 0 0 0 0 -3.4889 6.4058 5.9945 C 0 0 0 0 0 0 -2.8129 6.5850 4.7686 C 0 0 0 0 0 0 -2.3788 5.4356 4.0925 C 0 0 0 0 0 0 -2.6251 4.1647 4.6500 C 0 0 0 0 0 0 -3.2905 3.9676 5.8574 C 0 0 0 0 0 0 -1.5273 3.9251 2.7125 C 0 0 0 0 0 0 -1.6994 5.2264 2.8925 N 0 0 0 0 0 0 -1.2007 6.1279 1.9049 C 0 0 0 0 0 0 -1.3225 7.5291 1.9748 C 0 0 0 0 0 0 -0.8009 8.3479 0.9562 C 0 0 0 0 0 0 -0.1513 7.7961 -0.1486 C 0 0 0 0 0 0 -0.0293 6.4066 -0.2238 C 0 0 0 0 0 0 -0.5398 5.5560 0.7780 C 0 0 0 0 0 0 -0.3817 4.2194 0.6308 N 0 0 0 0 0 0 -0.8604 3.3931 1.5755 C 0 0 0 0 0 0 -0.6721 2.0655 1.3808 N 0 0 0 0 0 0 0.0457 1.5116 0.2332 C 0 0 0 0 0 0 0.0461 -0.0266 0.1797 C 0 0 0 0 0 0 0.8243 -0.5376 -1.0552 C 0 0 0 0 0 0 1.5037 -2.7753 -0.1899 C 0 0 0 0 0 0 1.4609 -4.2927 -0.4603 C 0 0 0 0 0 0 1.9810 -4.5426 -1.7566 O 0 0 0 0 0 0 1.2136 -3.9392 -2.7871 C 0 0 0 0 0 0 1.2534 -2.4110 -2.5960 C 0 0 0 0 0 0 -4.2476 5.0340 7.4738 H 0 0 0 0 0 0 -3.8356 7.2757 6.5387 H 0 0 0 0 0 0 -2.6745 7.5962 4.4355 H 0 0 0 0 0 0 -3.4738 2.9870 6.2743 H 0 0 0 0 0 0 -1.8023 8.0510 2.7743 H 0 0 0 0 0 0 -0.9034 9.4229 1.0265 H 0 0 0 0 0 0 0.2481 8.4299 -0.9290 H 0 0 0 0 0 0 0.4729 5.9767 -1.0788 H 0 0 0 0 0 0 -0.9473 1.4126 2.0946 H 0 0 0 0 0 0 1.0730 1.8823 0.2566 H 0 0 0 0 0 0 -0.4015 1.9080 -0.6814 H 0 0 0 0 0 0 0.4936 -0.4126 1.0959 H 0 0 0 0 0 0 -0.9825 -0.3887 0.1453 H 0 0 0 0 0 0 0.4011 -0.0605 -1.9418 H 0 0 0 0 0 0 1.8646 -0.2083 -1.0050 H 0 0 0 0 0 0 2.5444 -2.4464 -0.1525 H 0 0 0 0 0 0 1.0763 -2.5813 0.7940 H 0 0 0 0 0 0 0.4455 -4.6842 -0.3760 H 0 0 0 0 0 0 2.0681 -4.8248 0.2733 H 0 0 0 0 0 0 0.1899 -4.3175 -2.7731 H 0 0 0 0 0 0 1.6403 -4.2113 -3.7535 H 0 0 0 0 0 0 0.6447 -1.9348 -3.3669 H 0 0 0 0 0 0 2.2766 -2.0579 -2.7427 H 0 0 0 0 0 0 0.7746 -2.0153 -1.2431 N 0 3 0 0 0 0 -0.1977 -2.2913 -1.1981 H 0 0 0 0 0 0 -2.0672 3.2552 3.7364 N 0 3 0 0 0 0 -2.0665 2.2497 3.8169 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 51 1 0 0 0 6 29 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 51 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03857085 > 133.507 > 9.45096e-05 > 1 > ZINC03857085-2002 $$$$ ZINC03857097 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.2610 0.0086 11.0840 C 0 0 0 0 0 0 -5.8464 1.4509 9.1672 C 0 0 0 0 0 0 -5.3449 1.9973 7.8205 C 0 0 0 0 0 0 -4.0685 2.8570 7.9846 C 0 0 0 0 0 0 -3.0049 2.1016 8.8168 C 0 0 0 0 0 0 -3.5859 1.5510 10.1292 C 0 0 0 0 0 0 -3.5295 3.2964 6.6821 N 0 0 0 0 0 0 -3.3781 4.6486 6.3061 C 0 0 0 0 0 0 -3.6813 5.8222 7.0284 C 0 0 0 0 0 0 -3.3869 7.0655 6.4279 C 0 0 0 0 0 0 -2.7931 7.1223 5.1458 C 0 0 0 0 0 0 -2.4967 5.9373 4.4385 C 0 0 0 0 0 0 -2.8196 4.7025 5.0343 C 0 0 0 0 0 0 -2.6394 3.3238 4.5848 C 0 0 0 0 0 0 -2.1622 2.8007 3.4351 C 0 0 0 0 0 0 -1.7931 3.5158 2.2063 C 0 0 0 0 0 0 -2.7210 4.3744 1.5779 C 0 0 0 0 0 0 -2.3813 5.0461 0.3899 C 0 0 0 0 0 0 -1.1121 4.8523 -0.1825 C 0 0 0 0 0 0 -0.1874 3.9843 0.4286 C 0 0 0 0 0 0 -0.5203 3.3023 1.6266 C 0 0 0 0 0 0 0.3346 2.4346 2.2759 O 0 0 0 0 0 0 1.6096 2.1882 1.7007 C 0 0 0 0 0 0 -3.0795 2.4842 5.6927 C 0 0 0 0 0 0 -3.0682 1.2521 5.7548 O 0 0 0 0 0 0 -6.0871 -0.6644 10.8480 H 0 0 0 0 0 0 -4.4703 -0.5926 11.5361 H 0 0 0 0 0 0 -5.6105 0.7238 11.8308 H 0 0 0 0 0 0 -6.1973 2.2701 9.7981 H 0 0 0 0 0 0 -6.7056 0.8006 8.9921 H 0 0 0 0 0 0 -6.1297 2.5910 7.3476 H 0 0 0 0 0 0 -5.1682 1.1552 7.1503 H 0 0 0 0 0 0 -4.3551 3.7352 8.5602 H 0 0 0 0 0 0 -2.5815 1.2716 8.2495 H 0 0 0 0 0 0 -2.1676 2.7676 9.0344 H 0 0 0 0 0 0 -3.8586 2.3734 10.7937 H 0 0 0 0 0 0 -2.8176 0.9727 10.6460 H 0 0 0 0 0 0 -4.1175 5.8040 8.0146 H 0 0 0 0 0 0 -3.6039 7.9841 6.9549 H 0 0 0 0 0 0 -2.5565 8.0805 4.7047 H 0 0 0 0 0 0 -2.0190 5.9945 3.4724 H 0 0 0 0 0 0 -2.1058 1.7238 3.3501 H 0 0 0 0 0 0 -3.7008 4.5207 2.0088 H 0 0 0 0 0 0 -3.0944 5.7054 -0.0842 H 0 0 0 0 0 0 -0.8479 5.3649 -1.0965 H 0 0 0 0 0 0 0.7732 3.8580 -0.0465 H 0 0 0 0 0 0 2.1531 1.4768 2.3224 H 0 0 0 0 0 0 2.2059 3.1001 1.6467 H 0 0 0 0 0 0 1.5209 1.7533 0.7042 H 0 0 0 0 0 0 -4.7729 0.6967 9.8652 N 0 3 0 0 0 0 -4.4691 -0.0290 9.2273 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 50 1 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03857097 > 83.3601 > 5.10619e-05 > 1 > ZINC03857097-2003 $$$$ ZINC03857178 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.6609 -3.3900 2.0634 C 0 0 0 0 0 0 -7.1399 -3.0211 0.8107 C 0 0 0 0 0 0 -5.8079 -2.5772 0.7050 C 0 0 0 0 0 0 -4.9729 -2.5013 1.8465 C 0 0 0 0 0 0 -5.5153 -2.8702 3.1033 C 0 0 0 0 0 0 -6.8484 -3.3129 3.2086 C 0 0 0 0 0 0 -3.5319 -1.9978 1.6823 C 0 0 1 0 0 0 -2.7020 -2.0609 3.0004 C 0 0 0 0 0 0 -1.2888 -1.6496 2.8836 C 0 0 0 0 0 0 -0.1251 -1.3337 2.6950 C 0 0 0 0 0 0 1.2670 -0.9747 2.3802 C 0 0 0 0 0 0 1.3768 -1.9242 0.0759 C 0 0 0 0 0 0 1.3301 -1.5737 -1.4216 C 0 0 0 0 0 0 2.4588 -0.6077 -1.8017 C 0 0 0 0 0 0 2.4062 0.6367 -0.9061 C 0 0 0 0 0 0 2.4307 0.2496 0.5831 C 0 0 0 0 0 0 -2.8314 -2.7935 0.5679 C 0 0 0 0 0 0 -2.4785 -4.1443 0.7579 C 0 0 0 0 0 0 -1.8062 -4.8263 -0.2683 C 0 0 0 0 0 0 -1.4587 -4.2381 -1.4279 N 0 0 0 0 0 0 -1.8499 -2.9709 -1.6429 C 0 0 0 0 0 0 -2.5013 -2.1973 -0.6702 C 0 0 0 0 0 0 -3.5821 -0.6219 1.3642 O 0 0 0 0 0 0 -8.6837 -3.7304 2.1463 H 0 0 0 0 0 0 -7.7644 -3.0809 -0.0698 H 0 0 0 0 0 0 -5.4297 -2.3051 -0.2699 H 0 0 0 0 0 0 -4.9339 -2.8205 4.0107 H 0 0 0 0 0 0 -7.2520 -3.5924 4.1718 H 0 0 0 0 0 0 -2.6911 -3.0765 3.3963 H 0 0 0 0 0 0 -3.1523 -1.4291 3.7671 H 0 0 0 0 0 0 1.9424 -1.7793 2.6761 H 0 0 0 0 0 0 1.5098 -0.0912 2.9732 H 0 0 0 0 0 0 2.2857 -2.4879 0.2953 H 0 0 0 0 0 0 0.5403 -2.5861 0.3077 H 0 0 0 0 0 0 0.3677 -1.1248 -1.6711 H 0 0 0 0 0 0 1.4022 -2.4851 -2.0188 H 0 0 0 0 0 0 2.3733 -0.3218 -2.8518 H 0 0 0 0 0 0 3.4257 -1.1037 -1.6982 H 0 0 0 0 0 0 1.5080 1.2152 -1.1296 H 0 0 0 0 0 0 3.2499 1.2909 -1.1347 H 0 0 0 0 0 0 2.3448 1.1555 1.1861 H 0 0 0 0 0 0 3.3921 -0.2036 0.8341 H 0 0 0 0 0 0 -2.7336 -4.6643 1.6701 H 0 0 0 0 0 0 -1.5174 -5.8597 -0.1449 H 0 0 0 0 0 0 -1.5891 -2.5432 -2.5998 H 0 0 0 0 0 0 -2.7609 -1.1736 -0.8951 H 0 0 0 0 0 0 -4.3442 -0.5093 0.8139 H 0 0 0 0 0 0 1.3290 -0.6935 0.9204 N 0 3 0 0 0 0 0.4663 -0.2173 0.6912 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03857178 > 7_S_23_17_4_8 > -3.96128 > 0.000120747 > 1 > 7_S_23_17_4_8 > 7_S_23_17_4_8 > ZINC03857178-2004 $$$$ ZINC03857179 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.6835 0.8355 3.9330 C 0 0 0 0 0 0 1.3277 0.4680 3.9986 C 0 0 0 0 0 0 0.4812 0.7045 2.8988 C 0 0 0 0 0 0 0.9736 1.3119 1.7196 C 0 0 0 0 0 0 2.3423 1.6766 1.6672 C 0 0 0 0 0 0 3.1894 1.4393 2.7676 C 0 0 0 0 0 0 0.0077 1.5399 0.5512 C 0 0 2 0 0 0 0.7168 1.9561 -0.7743 C 0 0 0 0 0 0 -0.1888 2.2095 -1.9142 C 0 0 0 0 0 0 -1.0155 2.4363 -2.7833 C 0 0 0 0 0 0 -2.0703 2.7142 -3.7725 C 0 0 0 0 0 0 -4.0527 2.5903 -2.2646 C 0 0 0 0 0 0 -5.0943 3.4236 -1.4966 C 0 0 0 0 0 0 -5.9077 4.3108 -2.4461 C 0 0 0 0 0 0 -4.9618 5.1837 -3.2797 C 0 0 0 0 0 0 -3.9221 4.3229 -4.0183 C 0 0 0 0 0 0 -1.0352 2.5937 0.9572 C 0 0 0 0 0 0 -0.6886 3.9560 1.0655 C 0 0 0 0 0 0 -1.6820 4.8873 1.4062 C 0 0 0 0 0 0 -2.9682 4.5443 1.6029 N 0 0 0 0 0 0 -3.2914 3.2393 1.5702 C 0 0 0 0 0 0 -2.3762 2.2376 1.2177 C 0 0 0 0 0 0 -0.6125 0.3058 0.2380 O 0 0 0 0 0 0 3.3346 0.6554 4.7770 H 0 0 0 0 0 0 0.9369 0.0062 4.8945 H 0 0 0 0 0 0 -0.5601 0.4208 2.9647 H 0 0 0 0 0 0 2.7755 2.1409 0.7954 H 0 0 0 0 0 0 4.2320 1.7210 2.7202 H 0 0 0 0 0 0 1.4330 1.1944 -1.0850 H 0 0 0 0 0 0 1.2813 2.8782 -0.6403 H 0 0 0 0 0 0 -1.6134 3.3093 -4.5650 H 0 0 0 0 0 0 -2.4291 1.7823 -4.2129 H 0 0 0 0 0 0 -4.5593 1.8750 -2.9154 H 0 0 0 0 0 0 -3.4745 2.0022 -1.5495 H 0 0 0 0 0 0 -4.5997 4.0519 -0.7547 H 0 0 0 0 0 0 -5.7628 2.7653 -0.9385 H 0 0 0 0 0 0 -6.5971 4.9380 -1.8775 H 0 0 0 0 0 0 -6.5249 3.6929 -3.1010 H 0 0 0 0 0 0 -4.4612 5.9068 -2.6328 H 0 0 0 0 0 0 -5.5383 5.7704 -3.9975 H 0 0 0 0 0 0 -3.2419 4.9800 -4.5633 H 0 0 0 0 0 0 -4.4191 3.6989 -4.7640 H 0 0 0 0 0 0 0.3290 4.2875 0.9196 H 0 0 0 0 0 0 -1.4445 5.9375 1.4914 H 0 0 0 0 0 0 -4.3224 2.9926 1.7770 H 0 0 0 0 0 0 -2.6965 1.2059 1.1831 H 0 0 0 0 0 0 0.0449 -0.3655 0.3531 H 0 0 0 0 0 0 -3.1536 3.4623 -3.0767 N 0 3 0 0 0 0 -2.6993 4.0890 -2.4254 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03857179 > 7_R_23_17_4_8 > -3.4653 > 7.98675e-05 > 1 > 7_R_23_17_4_8 > 7_R_23_17_4_8 > ZINC03857179-2005 $$$$ ZINC03857933 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.5056 3.3366 2.8599 C 0 0 0 0 0 0 -0.3638 4.4383 2.7724 C 0 0 0 0 0 0 -1.1840 4.5984 1.6394 C 0 0 0 0 0 0 -1.1513 3.6614 0.5797 C 0 0 0 0 0 0 -0.2679 2.5576 0.6799 C 0 0 0 0 0 0 0.5531 2.3979 1.8135 C 0 0 0 0 0 0 -2.0606 3.8890 -0.6324 C 0 0 1 0 0 0 -1.7545 2.9463 -1.8426 C 0 0 0 0 0 0 -2.7164 3.0792 -2.9556 C 0 0 0 0 0 0 -3.6927 3.2622 -3.6644 C 0 0 0 0 0 0 -4.9951 3.5587 -4.2789 C 0 0 0 0 0 0 -5.2780 5.8783 -3.3676 C 0 0 0 0 0 0 -6.4872 6.6767 -2.8876 C 0 0 0 0 0 0 -7.6659 5.8697 -3.4223 C 0 0 0 0 0 0 -7.1797 4.4147 -3.4012 C 0 0 0 0 0 0 -3.5361 3.7674 -0.2035 C 0 0 0 0 0 0 -4.1505 2.5101 -0.0300 C 0 0 0 0 0 0 -5.5268 2.4516 0.2380 C 0 0 0 0 0 0 -6.3017 3.5514 0.2990 N 0 0 0 0 0 0 -5.7055 4.7552 0.2617 C 0 0 0 0 0 0 -4.3464 4.9135 -0.0419 C 0 0 0 0 0 0 -1.8064 5.1833 -1.1490 O 0 0 0 0 0 0 1.1360 3.2118 3.7293 H 0 0 0 0 0 0 -0.4012 5.1602 3.5763 H 0 0 0 0 0 0 -1.8480 5.4498 1.5875 H 0 0 0 0 0 0 -0.1926 1.8134 -0.0972 H 0 0 0 0 0 0 1.2236 1.5526 1.8828 H 0 0 0 0 0 0 -0.7469 3.1051 -2.2289 H 0 0 0 0 0 0 -1.8148 1.9001 -1.5446 H 0 0 0 0 0 0 -4.8672 4.0063 -5.2658 H 0 0 0 0 0 0 -5.5228 2.6104 -4.3938 H 0 0 0 0 0 0 -4.3886 6.0644 -2.7622 H 0 0 0 0 0 0 -5.0436 6.1690 -4.3936 H 0 0 0 0 0 0 -6.4829 7.7080 -3.2450 H 0 0 0 0 0 0 -6.5159 6.7069 -1.7977 H 0 0 0 0 0 0 -7.8824 6.1727 -4.4485 H 0 0 0 0 0 0 -8.5772 6.0186 -2.8401 H 0 0 0 0 0 0 -7.5417 3.8752 -4.2786 H 0 0 0 0 0 0 -7.5614 3.8955 -2.5196 H 0 0 0 0 0 0 -3.5797 1.5949 -0.0971 H 0 0 0 0 0 0 -6.0262 1.5003 0.3489 H 0 0 0 0 0 0 -6.3451 5.6159 0.3900 H 0 0 0 0 0 0 -3.9239 5.9062 -0.1154 H 0 0 0 0 0 0 -0.8705 5.3184 -1.0913 H 0 0 0 0 0 0 -5.6977 4.4547 -3.3202 N 0 3 0 0 0 0 -5.4752 4.1230 -2.3879 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03857933 > 7_S_22_16_4_8 > 4.51611 > 6.46438e-05 > 1 > 7_S_22_16_4_8 > 7_S_22_16_4_8 > ZINC03857933-2006 $$$$ ZINC03858103 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.1030 -0.9358 -0.0926 C 0 0 0 0 0 0 -0.0297 0.1355 -0.0443 C 0 0 0 0 0 0 1.3255 -0.2583 0.0001 C 0 0 0 0 0 0 2.3292 0.7273 0.0495 C 0 0 0 0 0 0 2.0824 2.0513 0.0544 N 0 0 0 0 0 0 0.7616 2.4012 0.0101 C 0 0 0 0 0 0 -0.3676 1.5195 -0.0418 C 0 0 0 0 0 0 -1.6270 2.2600 -0.0803 C 0 0 0 0 0 0 -1.4221 3.6293 -0.0553 C 0 0 0 0 0 0 0.2662 4.0793 0.0132 S 0 0 0 0 0 0 -2.4056 4.7270 -0.0842 C 0 0 0 0 0 0 -3.6201 4.5351 -0.1833 O 0 0 0 0 0 0 -1.8574 5.9501 0.0148 O 0 0 0 0 0 0 -2.6945 7.0928 -0.0188 C 0 0 0 0 0 0 -1.8280 8.3544 -0.0054 C 0 0 0 0 0 0 -1.2398 8.5149 -1.2889 O 0 0 0 0 0 0 -0.3867 9.5777 -1.4890 C 0 0 0 0 0 0 -0.0872 10.5592 -0.5106 C 0 0 0 0 0 0 0.7988 11.6139 -0.8073 C 0 0 0 0 0 0 1.3939 11.7017 -2.0797 C 0 0 0 0 0 0 1.1015 10.7321 -3.0567 C 0 0 0 0 0 0 0.2158 9.6784 -2.7591 C 0 0 0 0 0 0 -2.8736 1.5997 -0.1342 N 0 0 0 0 0 0 3.7894 0.3318 0.0931 C 0 0 0 0 0 0 -1.6841 -0.8468 -1.0107 H 0 0 0 0 0 0 -0.6734 -1.9372 -0.0635 H 0 0 0 0 0 0 -1.7748 -0.8356 0.7604 H 0 0 0 0 0 0 1.5971 -1.3043 -0.0035 H 0 0 0 0 0 0 -3.3356 7.0805 -0.9016 H 0 0 0 0 0 0 -3.3428 7.0792 0.8582 H 0 0 0 0 0 0 -2.4590 9.2171 0.2125 H 0 0 0 0 0 0 -1.0691 8.2818 0.7755 H 0 0 0 0 0 0 -0.5229 10.5274 0.4758 H 0 0 0 0 0 0 1.0225 12.3571 -0.0560 H 0 0 0 0 0 0 2.0739 12.5105 -2.3059 H 0 0 0 0 0 0 1.5561 10.7940 -4.0346 H 0 0 0 0 0 0 -0.0046 8.9356 -3.5118 H 0 0 0 0 0 0 -3.7289 2.1360 -0.2374 H 0 0 0 0 0 0 -2.9499 0.6036 -0.2777 H 0 0 0 0 0 0 4.1635 0.1707 -0.9178 H 0 0 0 0 0 0 4.3929 1.1106 0.5611 H 0 0 0 0 0 0 3.9252 -0.5869 0.6635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03858103 > 42.2552 > 0.000108149 > 1 > ZINC03858103-2007 $$$$ ZINC03858189 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.4028 -13.1187 1.8845 C 0 0 0 0 0 0 3.6354 -12.4207 1.9850 O 0 0 0 0 0 0 3.6193 -11.0486 1.8694 C 0 0 0 0 0 0 4.8586 -10.3874 1.9670 C 0 0 0 0 0 0 4.9403 -8.9860 1.8606 C 0 0 0 0 0 0 3.7756 -8.2182 1.6523 C 0 0 0 0 0 0 2.5275 -8.8741 1.5555 C 0 0 0 0 0 0 2.4494 -10.2772 1.6612 C 0 0 0 0 0 0 3.8948 -6.7488 1.5611 C 0 0 0 0 0 0 2.8669 -5.9050 1.7902 C 0 0 0 0 0 0 3.0014 -4.4524 1.6286 C 0 0 0 0 0 0 1.8884 -3.8143 1.6612 N 0 0 0 0 0 0 1.7356 -2.4081 1.3877 C 0 0 0 0 0 0 0.2502 -2.1166 1.1058 C 0 0 0 0 0 0 -1.5079 -0.3877 1.1157 C 0 0 0 0 0 0 -1.7986 1.1221 1.0310 C 0 0 0 0 0 0 -1.2502 1.6251 -0.1787 O 0 0 0 0 0 0 0.1616 1.4860 -0.2471 C 0 0 0 0 0 0 0.5200 -0.0116 -0.1993 C 0 0 0 0 0 0 4.3968 -3.9513 1.4262 C 0 0 0 0 0 0 4.8055 -2.5975 1.5242 C 0 0 0 0 0 0 6.1444 -2.2216 1.3202 C 0 0 0 0 0 0 7.1161 -3.1961 1.0370 C 0 0 0 0 0 0 6.7382 -4.5481 0.9757 C 0 0 0 0 0 0 5.3963 -4.9284 1.1764 C 0 0 0 0 0 0 5.1116 -6.2743 1.1272 O 0 0 0 0 0 0 6.4827 -0.9044 1.4069 O 0 0 0 0 0 0 1.7103 -12.8205 2.6727 H 0 0 0 0 0 0 1.9343 -12.9626 0.9119 H 0 0 0 0 0 0 2.5852 -14.1877 1.9940 H 0 0 0 0 0 0 5.7570 -10.9659 2.1265 H 0 0 0 0 0 0 5.9050 -8.5072 1.9439 H 0 0 0 0 0 0 1.6178 -8.3196 1.3854 H 0 0 0 0 0 0 1.4784 -10.7403 1.5771 H 0 0 0 0 0 0 1.8958 -6.2571 2.1029 H 0 0 0 0 0 0 2.3359 -2.1146 0.5248 H 0 0 0 0 0 0 2.0502 -1.8299 2.2579 H 0 0 0 0 0 0 -0.3395 -2.5438 1.9199 H 0 0 0 0 0 0 -0.0717 -2.6291 0.1968 H 0 0 0 0 0 0 -1.9003 -0.7807 2.0555 H 0 0 0 0 0 0 -2.0380 -0.9053 0.3133 H 0 0 0 0 0 0 -2.8747 1.3007 1.0342 H 0 0 0 0 0 0 -1.3848 1.6562 1.8882 H 0 0 0 0 0 0 0.6373 2.0344 0.5679 H 0 0 0 0 0 0 0.5169 1.9298 -1.1781 H 0 0 0 0 0 0 1.6054 -0.1137 -0.2220 H 0 0 0 0 0 0 0.1390 -0.5045 -1.0962 H 0 0 0 0 0 0 4.1270 -1.8082 1.7830 H 0 0 0 0 0 0 8.1505 -2.9261 0.8797 H 0 0 0 0 0 0 7.4831 -5.3055 0.7776 H 0 0 0 0 0 0 7.4115 -0.7430 1.3163 H 0 0 0 0 0 0 -0.0501 -0.6631 1.0121 N 0 3 0 0 0 0 0.3822 -0.2356 1.8205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03858189 > 53.842 > 7.17604e-05 > 1 > ZINC03858189-2008 $$$$ ZINC03858191 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.0437 -1.1207 9.8447 C 0 0 0 0 0 0 4.5379 0.2058 9.8152 O 0 0 0 0 0 0 3.9305 0.6466 8.6605 C 0 0 0 0 0 0 3.4447 1.9682 8.6618 C 0 0 0 0 0 0 2.8097 2.5057 7.5262 C 0 0 0 0 0 0 2.6501 1.7248 6.3625 C 0 0 0 0 0 0 3.1328 0.3966 6.3540 C 0 0 0 0 0 0 3.7692 -0.1380 7.4921 C 0 0 0 0 0 0 1.9651 2.3142 5.1940 C 0 0 0 0 0 0 1.3865 1.5774 4.2231 C 0 0 0 0 0 0 0.7667 2.1901 3.0421 C 0 0 0 0 0 0 0.4520 1.3503 2.1245 N 0 0 0 0 0 0 -0.0548 1.7028 0.8228 C 0 0 0 0 0 0 0.0594 0.4743 -0.0893 C 0 0 0 0 0 0 -0.4896 0.7317 -1.5028 C 0 0 0 0 0 0 0.8828 -0.9009 -2.7860 C 0 0 0 0 0 0 0.8285 -2.1661 -3.6626 C 0 0 0 0 0 0 -0.0356 -1.9262 -4.7643 O 0 0 0 0 0 0 -1.3731 -1.6554 -4.3705 C 0 0 0 0 0 0 -1.3888 -0.3715 -3.5200 C 0 0 0 0 0 0 0.6242 3.6800 3.0858 C 0 0 0 0 0 0 -0.1602 4.4586 2.1975 C 0 0 0 0 0 0 -0.2379 5.8567 2.3242 C 0 0 0 0 0 0 0.4528 6.5117 3.3574 C 0 0 0 0 0 0 1.2077 5.7550 4.2689 C 0 0 0 0 0 0 1.2890 4.3538 4.1449 C 0 0 0 0 0 0 2.0286 3.6850 5.0940 O 0 0 0 0 0 0 -0.9945 6.5631 1.4378 O 0 0 0 0 0 0 4.2495 -1.8536 9.6970 H 0 0 0 0 0 0 5.8186 -1.2687 9.0915 H 0 0 0 0 0 0 5.4916 -1.3128 10.8197 H 0 0 0 0 0 0 3.5616 2.5754 9.5478 H 0 0 0 0 0 0 2.4434 3.5215 7.5587 H 0 0 0 0 0 0 3.0372 -0.2250 5.4774 H 0 0 0 0 0 0 4.1278 -1.1545 7.4436 H 0 0 0 0 0 0 1.3493 0.4998 4.2672 H 0 0 0 0 0 0 0.5125 2.5274 0.3853 H 0 0 0 0 0 0 -1.1050 1.9910 0.8959 H 0 0 0 0 0 0 -0.4784 -0.3565 0.3708 H 0 0 0 0 0 0 1.1082 0.1791 -0.1330 H 0 0 0 0 0 0 -1.5162 1.0904 -1.4051 H 0 0 0 0 0 0 0.0684 1.5337 -1.9906 H 0 0 0 0 0 0 1.3497 -0.0897 -3.3485 H 0 0 0 0 0 0 1.5243 -1.0958 -1.9262 H 0 0 0 0 0 0 0.4854 -3.0306 -3.0914 H 0 0 0 0 0 0 1.8234 -2.4083 -4.0383 H 0 0 0 0 0 0 -1.7872 -2.5024 -3.8207 H 0 0 0 0 0 0 -1.9864 -1.5252 -5.2631 H 0 0 0 0 0 0 -2.4087 -0.1698 -3.1872 H 0 0 0 0 0 0 -1.0851 0.4771 -4.1367 H 0 0 0 0 0 0 -0.7451 4.0219 1.4114 H 0 0 0 0 0 0 0.4028 7.5851 3.4707 H 0 0 0 0 0 0 1.7276 6.2497 5.0766 H 0 0 0 0 0 0 -1.0278 7.4917 1.6175 H 0 0 0 0 0 0 -0.4802 -0.4915 -2.3493 N 0 3 0 0 0 0 -0.8483 -1.2381 -1.7739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03858191 > 51.8672 > 6.87544e-05 > 1 > ZINC03858191-2009 $$$$ ZINC03858192 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.5502 2.5324 -7.0086 C 0 0 0 0 0 0 5.4993 2.2194 -9.2033 C 0 0 0 0 0 0 5.2746 0.4735 -7.4561 C 0 0 0 0 0 0 3.8541 -0.0641 -7.7348 C 0 0 0 0 0 0 3.8410 -1.5047 -7.6074 N 0 0 0 0 0 0 3.6020 -2.1459 -6.5218 C 0 0 0 0 0 0 3.3127 -1.4962 -5.2267 C 0 0 0 0 0 0 3.1307 -2.2187 -4.1000 C 0 0 0 0 0 0 3.1651 -3.5959 -4.1103 O 0 0 0 0 0 0 3.3981 -4.2867 -5.2790 C 0 0 0 0 0 0 3.6234 -3.6226 -6.5080 C 0 0 0 0 0 0 3.8623 -4.3859 -7.6739 C 0 0 0 0 0 0 3.8757 -5.7912 -7.6171 C 0 0 0 0 0 0 3.6488 -6.4487 -6.3933 C 0 0 0 0 0 0 3.4110 -5.6949 -5.2287 C 0 0 0 0 0 0 4.1105 -6.5034 -8.7546 O 0 0 0 0 0 0 2.8057 -1.6004 -2.8023 C 0 0 0 0 0 0 3.2652 -2.2139 -1.6196 C 0 0 0 0 0 0 2.9881 -1.6336 -0.3673 C 0 0 0 0 0 0 2.2461 -0.4403 -0.2721 C 0 0 0 0 0 0 1.7830 0.1735 -1.4622 C 0 0 0 0 0 0 2.0640 -0.4012 -2.7180 C 0 0 0 0 0 0 2.0216 0.0524 0.9938 O 0 0 0 0 0 0 1.1856 1.1917 1.1350 C 0 0 0 0 0 0 7.5021 2.0877 -7.3055 H 0 0 0 0 0 0 6.6088 3.6065 -7.1933 H 0 0 0 0 0 0 6.4362 2.3959 -5.9317 H 0 0 0 0 0 0 4.6156 1.8744 -9.7405 H 0 0 0 0 0 0 5.5770 3.2938 -9.3786 H 0 0 0 0 0 0 6.3720 1.7447 -9.6560 H 0 0 0 0 0 0 5.5075 0.2884 -6.4057 H 0 0 0 0 0 0 6.0137 -0.0900 -8.0301 H 0 0 0 0 0 0 3.5571 0.1648 -8.7582 H 0 0 0 0 0 0 3.0996 0.4230 -7.1160 H 0 0 0 0 0 0 3.2650 -0.4232 -5.1902 H 0 0 0 0 0 0 4.0343 -3.8971 -8.6219 H 0 0 0 0 0 0 3.6549 -7.5275 -6.3340 H 0 0 0 0 0 0 3.2365 -6.1988 -4.2890 H 0 0 0 0 0 0 4.0717 -7.4417 -8.6432 H 0 0 0 0 0 0 3.8337 -3.1319 -1.6645 H 0 0 0 0 0 0 3.3431 -2.1110 0.5348 H 0 0 0 0 0 0 1.2043 1.0838 -1.4347 H 0 0 0 0 0 0 1.6811 0.0765 -3.6065 H 0 0 0 0 0 0 1.6206 2.0674 0.6520 H 0 0 0 0 0 0 0.1902 1.0096 0.7275 H 0 0 0 0 0 0 1.0701 1.4235 2.1938 H 0 0 0 0 0 0 5.4180 1.9241 -7.7497 N 0 3 0 0 0 0 4.5811 2.3738 -7.4031 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03858192 > 40.2644 > 6.85584e-05 > 1 > ZINC03858192-2010 $$$$ ZINC03858194 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.1307 -0.3849 -1.6018 C 0 0 0 0 0 0 1.4868 0.0144 0.4063 C 0 0 0 0 0 0 -0.1583 1.7189 -0.3497 C 0 0 0 0 0 0 -0.5197 2.3145 1.0228 C 0 0 0 0 0 0 -1.0757 3.7465 0.9285 C 0 0 0 0 0 0 -1.5765 4.1630 2.2210 N 0 0 0 0 0 0 -0.8739 4.7466 3.1216 C 0 0 0 0 0 0 0.5629 5.0560 2.9722 C 0 0 0 0 0 0 1.2713 5.6243 3.9720 C 0 0 0 0 0 0 0.6802 5.9809 5.1645 O 0 0 0 0 0 0 -0.6594 5.7466 5.3849 C 0 0 0 0 0 0 -1.4828 5.1359 4.4097 C 0 0 0 0 0 0 -2.8499 4.9165 4.6960 C 0 0 0 0 0 0 -3.3903 5.3015 5.9363 C 0 0 0 0 0 0 -2.5691 5.9117 6.9032 C 0 0 0 0 0 0 -1.2070 6.1321 6.6248 C 0 0 0 0 0 0 -4.7103 5.0773 6.1900 O 0 0 0 0 0 0 2.6968 5.9748 3.8378 C 0 0 0 0 0 0 3.2581 6.3290 2.5909 C 0 0 0 0 0 0 4.6281 6.6443 2.4922 C 0 0 0 0 0 0 5.4587 6.6032 3.6394 C 0 0 0 0 0 0 4.8903 6.2444 4.8771 C 0 0 0 0 0 0 3.5208 5.9352 4.9805 C 0 0 0 0 0 0 6.8051 6.8915 3.6336 O 0 0 0 0 0 0 7.3847 7.3746 2.4306 C 0 0 0 0 0 0 0.8662 0.0370 -2.2893 H 0 0 0 0 0 0 0.3245 -1.4557 -1.5172 H 0 0 0 0 0 0 -0.8568 -0.2710 -2.0525 H 0 0 0 0 0 0 1.4806 0.3713 1.4365 H 0 0 0 0 0 0 1.6978 -1.0557 0.4455 H 0 0 0 0 0 0 2.3144 0.4989 -0.1149 H 0 0 0 0 0 0 0.6541 2.2843 -0.8105 H 0 0 0 0 0 0 -1.0234 1.8366 -1.0056 H 0 0 0 0 0 0 -1.2715 1.6856 1.5037 H 0 0 0 0 0 0 0.3480 2.3167 1.6828 H 0 0 0 0 0 0 -0.3523 4.4448 0.5053 H 0 0 0 0 0 0 -1.9132 3.7631 0.2289 H 0 0 0 0 0 0 1.0451 4.7969 2.0470 H 0 0 0 0 0 0 -3.4929 4.4530 3.9618 H 0 0 0 0 0 0 -2.9698 6.2142 7.8597 H 0 0 0 0 0 0 -0.5760 6.6006 7.3660 H 0 0 0 0 0 0 -5.0073 5.4033 7.0263 H 0 0 0 0 0 0 2.6449 6.3876 1.7048 H 0 0 0 0 0 0 5.0197 6.9210 1.5255 H 0 0 0 0 0 0 5.5146 6.2130 5.7585 H 0 0 0 0 0 0 3.1086 5.6666 5.9427 H 0 0 0 0 0 0 8.4355 7.6057 2.6055 H 0 0 0 0 0 0 7.3398 6.6264 1.6383 H 0 0 0 0 0 0 6.8982 8.2906 2.0924 H 0 0 0 0 0 0 0.1930 0.2746 -0.2744 N 0 3 0 0 0 0 -0.5256 -0.1654 0.2872 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03858194 > 40.693 > 0.000112122 > 1 > ZINC03858194-2011 $$$$ ZINC03858195 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.1219 3.0875 0.0640 C 0 0 0 0 0 0 0.3533 4.4906 2.0219 C 0 0 0 0 0 0 -0.1287 2.0700 2.3087 C 0 0 0 0 0 0 -0.8043 2.1136 3.6906 C 0 0 0 0 0 0 -0.6367 0.8045 4.4735 C 0 0 0 0 0 0 -1.2903 0.9532 5.7482 N 0 0 0 0 0 0 -1.5833 -0.0120 6.5415 C 0 0 0 0 0 0 -2.3665 0.3973 7.7135 C 0 0 0 0 0 0 -2.9388 -0.4994 8.5434 C 0 0 0 0 0 0 -2.8388 -1.8495 8.2981 O 0 0 0 0 0 0 -1.9527 -2.3282 7.3595 C 0 0 0 0 0 0 -1.2806 -1.4751 6.4442 C 0 0 0 0 0 0 -0.3439 -2.0649 5.5580 C 0 0 0 0 0 0 -0.1232 -3.4533 5.5452 C 0 0 0 0 0 0 -0.8204 -4.2876 6.4347 C 0 0 0 0 0 0 -1.7274 -3.7190 7.3445 C 0 0 0 0 0 0 0.7772 -3.9745 4.6650 O 0 0 0 0 0 0 -3.7819 -0.1183 9.6949 C 0 0 0 0 0 0 -4.4068 1.1466 9.7775 C 0 0 0 0 0 0 -5.1931 1.4817 10.8979 C 0 0 0 0 0 0 -5.3651 0.5575 11.9577 C 0 0 0 0 0 0 -4.7374 -0.6998 11.8691 C 0 0 0 0 0 0 -3.9522 -1.0381 10.7506 C 0 0 0 0 0 0 -6.1137 0.8010 13.0877 O 0 0 0 0 0 0 -6.7630 2.0582 13.2061 C 0 0 0 0 0 0 -0.7335 2.2722 -0.3263 H 0 0 0 0 0 0 0.9254 2.8434 -0.1238 H 0 0 0 0 0 0 -0.3683 3.9803 -0.5134 H 0 0 0 0 0 0 0.1375 5.3706 1.4135 H 0 0 0 0 0 0 0.0616 4.7354 3.0435 H 0 0 0 0 0 0 1.4332 4.3321 2.0081 H 0 0 0 0 0 0 -0.5260 1.2082 1.7685 H 0 0 0 0 0 0 0.9443 1.8965 2.4132 H 0 0 0 0 0 0 -0.3935 2.9243 4.2936 H 0 0 0 0 0 0 -1.8699 2.3208 3.5771 H 0 0 0 0 0 0 -1.0709 -0.0174 3.8998 H 0 0 0 0 0 0 0.4286 0.6159 4.6182 H 0 0 0 0 0 0 -2.4545 1.4612 7.8713 H 0 0 0 0 0 0 0.2531 -1.4854 4.8809 H 0 0 0 0 0 0 -0.6618 -5.3564 6.4401 H 0 0 0 0 0 0 -2.2547 -4.3521 8.0435 H 0 0 0 0 0 0 0.9043 -4.9081 4.7553 H 0 0 0 0 0 0 -4.3066 1.8702 8.9835 H 0 0 0 0 0 0 -5.6569 2.4556 10.9205 H 0 0 0 0 0 0 -4.8610 -1.4121 12.6719 H 0 0 0 0 0 0 -3.4795 -2.0088 10.7133 H 0 0 0 0 0 0 -6.0446 2.8790 13.2126 H 0 0 0 0 0 0 -7.4828 2.2126 12.4013 H 0 0 0 0 0 0 -7.3103 2.0926 14.1481 H 0 0 0 0 0 0 -0.3739 3.3013 1.5102 N 0 3 0 0 0 0 -1.3619 3.5049 1.5942 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03858195 > 41.3515 > 4.43958e-05 > 1 > ZINC03858195-2012 $$$$ ZINC03858221 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.7315 -0.4066 1.2682 C 0 0 0 0 0 0 6.3853 -0.8369 1.4220 O 0 0 0 0 0 0 6.1192 -2.1832 1.3048 C 0 0 0 0 0 0 7.0858 -3.1634 0.9846 C 0 0 0 0 0 0 6.7136 -4.5165 0.9135 C 0 0 0 0 0 0 5.3803 -4.9077 1.1379 C 0 0 0 0 0 0 4.3837 -3.9385 1.4188 C 0 0 0 0 0 0 4.7886 -2.5846 1.5275 C 0 0 0 0 0 0 2.9957 -4.4484 1.6461 C 0 0 0 0 0 0 1.8795 -3.8172 1.6919 N 0 0 0 0 0 0 1.7118 -2.4157 1.4038 C 0 0 0 0 0 0 0.2230 -2.1486 1.1141 C 0 0 0 0 0 0 -1.5630 -0.4494 1.0957 C 0 0 0 0 0 0 -1.8792 1.0540 0.9910 C 0 0 0 0 0 0 -1.3335 1.5514 -0.2223 O 0 0 0 0 0 0 0.0807 1.4355 -0.2825 C 0 0 0 0 0 0 0.4646 -0.0550 -0.2142 C 0 0 0 0 0 0 2.8734 -5.9018 1.8086 C 0 0 0 0 0 0 3.8995 -6.7387 1.5479 C 0 0 0 0 0 0 5.1004 -6.2546 1.0813 O 0 0 0 0 0 0 3.7903 -8.2091 1.6361 C 0 0 0 0 0 0 2.5408 -8.8691 1.5692 C 0 0 0 0 0 0 2.4738 -10.2727 1.6715 C 0 0 0 0 0 0 3.6507 -11.0256 1.8442 C 0 0 0 0 0 0 4.8968 -10.3746 1.9134 C 0 0 0 0 0 0 4.9661 -8.9716 1.8104 C 0 0 0 0 0 0 7.7849 0.6721 1.4157 H 0 0 0 0 0 0 8.3867 -0.8718 2.0061 H 0 0 0 0 0 0 8.1070 -0.6202 0.2665 H 0 0 0 0 0 0 8.1197 -2.9092 0.8052 H 0 0 0 0 0 0 7.4585 -5.2667 0.6901 H 0 0 0 0 0 0 4.1067 -1.8077 1.8141 H 0 0 0 0 0 0 2.3115 -2.1225 0.5404 H 0 0 0 0 0 0 2.0169 -1.8251 2.2690 H 0 0 0 0 0 0 -0.3630 -2.5753 1.9312 H 0 0 0 0 0 0 -0.0884 -2.6765 0.2102 H 0 0 0 0 0 0 -1.9534 -0.8376 2.0384 H 0 0 0 0 0 0 -2.0804 -0.9858 0.2973 H 0 0 0 0 0 0 -2.9582 1.2140 0.9868 H 0 0 0 0 0 0 -1.4788 1.6056 1.8435 H 0 0 0 0 0 0 0.5430 2.0021 0.5278 H 0 0 0 0 0 0 0.4328 1.8737 -1.2172 H 0 0 0 0 0 0 1.5517 -0.1391 -0.2304 H 0 0 0 0 0 0 0.0965 -0.5654 -1.1067 H 0 0 0 0 0 0 1.9131 -6.2603 2.1466 H 0 0 0 0 0 0 1.6243 -8.3180 1.4253 H 0 0 0 0 0 0 1.5185 -10.7746 1.6152 H 0 0 0 0 0 0 3.5984 -12.1024 1.9224 H 0 0 0 0 0 0 5.8006 -10.9519 2.0464 H 0 0 0 0 0 0 5.9292 -8.4852 1.8697 H 0 0 0 0 0 0 -0.1002 -0.7013 1.0024 N 0 3 0 0 0 0 0.3206 -0.2577 1.8080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03858221 > 61.6582 > 9.83108e-05 > 1 > ZINC03858221-2013 $$$$ ZINC03858261 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.7363 4.0986 1.6990 C 0 0 0 0 0 0 -5.0781 4.2275 0.3174 C 0 0 0 0 0 0 -4.8962 5.6972 -0.0901 C 0 0 0 0 0 0 -3.7622 3.4631 0.2530 C 0 0 0 0 0 0 -3.6174 2.3765 -0.6339 C 0 0 0 0 0 0 -2.4042 1.6640 -0.6944 C 0 0 0 0 0 0 -1.3161 2.0290 0.1254 C 0 0 0 0 0 0 -1.4665 3.1121 1.0192 C 0 0 0 0 0 0 -2.6789 3.8250 1.0811 C 0 0 0 0 0 0 -0.0631 1.2638 0.0315 C 0 0 0 0 0 0 1.2013 1.7370 -0.0175 C 0 0 0 0 0 0 1.5576 3.2183 -0.0564 C 0 0 0 0 0 0 2.3819 0.7749 -0.0256 C 0 0 2 0 0 0 2.0484 -0.2484 0.1642 H 0 0 0 0 0 0 4.5616 0.9703 -1.0289 C 0 0 0 0 0 0 4.4984 1.6953 0.3118 C 0 0 1 0 0 0 4.2952 2.7554 0.1544 H 0 0 0 0 0 0 3.3593 1.0976 0.9238 O 0 0 0 0 0 0 5.7796 1.5811 1.1230 C 0 0 0 0 0 0 5.8547 0.7134 2.2339 C 0 0 0 0 0 0 7.0501 0.6061 2.9732 C 0 0 0 0 0 0 8.1918 1.3608 2.6164 C 0 0 0 0 0 0 8.1088 2.2271 1.5010 C 0 0 0 0 0 0 6.9147 2.3367 0.7598 C 0 0 0 0 0 0 9.4453 1.2461 3.3915 N 0 3 0 0 0 0 10.4045 1.9227 3.0368 O 0 0 0 0 0 0 9.4640 0.4761 4.3454 O 0 5 0 0 0 0 -5.1213 4.5388 2.4842 H 0 0 0 0 0 0 -6.7049 4.5988 1.7207 H 0 0 0 0 0 0 -5.9028 3.0519 1.9558 H 0 0 0 0 0 0 -5.7608 3.7774 -0.4051 H 0 0 0 0 0 0 -4.4722 5.7751 -1.0917 H 0 0 0 0 0 0 -5.8516 6.2229 -0.0973 H 0 0 0 0 0 0 -4.2341 6.2286 0.5936 H 0 0 0 0 0 0 -4.4394 2.0819 -1.2708 H 0 0 0 0 0 0 -2.3200 0.8338 -1.3804 H 0 0 0 0 0 0 -0.6595 3.3983 1.6776 H 0 0 0 0 0 0 -2.7782 4.6488 1.7733 H 0 0 0 0 0 0 -0.2127 0.1929 0.0433 H 0 0 0 0 0 0 1.9888 3.5279 0.8968 H 0 0 0 0 0 0 2.2710 3.4420 -0.8475 H 0 0 0 0 0 0 0.6922 3.8513 -0.2493 H 0 0 0 0 0 0 4.9816 -0.0283 -0.8952 H 0 0 0 0 0 0 5.1561 1.4974 -1.7762 H 0 0 0 0 0 0 4.9974 0.1276 2.5351 H 0 0 0 0 0 0 7.0913 -0.0596 3.8247 H 0 0 0 0 0 0 8.9705 2.8147 1.2143 H 0 0 0 0 0 0 6.8817 3.0109 -0.0844 H 0 0 0 0 0 0 3.1520 0.8433 -1.4014 N 0 3 0 0 0 0 2.8516 1.6662 -1.9061 H 0 0 0 0 0 0 2.9816 0.0224 -1.9662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 49 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 3 25 1 27 -1 49 1 M END > ZINC03858261 > 13_S_18_49_11_14 > 16_S_18_15_19_17 > 48.4579 > 5.12248e-05 > 1 > 13_S_18_49_11_14 > 16_S_18_15_19_17 > 13_S_18_49_11_14 > 16_S_18_15_19_17 > ZINC03858261-2014 $$$$ ZINC03858275 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1600 -0.5300 2.6700 C 0 0 0 0 0 0 -0.4192 1.7506 3.3062 C 0 0 0 0 0 0 0.5195 1.3931 4.4724 C 0 0 0 0 0 0 0.6503 2.5170 5.5101 C 0 0 0 0 0 0 1.5381 2.0614 6.5032 O 0 0 0 0 0 0 -0.9446 1.2363 0.9508 C 0 0 0 0 0 0 -0.5833 0.3409 -0.2513 C 0 0 0 0 0 0 -0.8989 1.0497 -1.5562 C 0 0 0 0 0 0 -0.2065 2.0742 -2.1002 C 0 0 0 0 0 0 1.0772 2.5572 -1.5489 C 0 0 0 0 0 0 2.1352 1.6217 -1.4634 C 0 0 0 0 0 0 3.3770 1.9665 -0.9036 C 0 0 0 0 0 0 3.5860 3.2703 -0.4310 C 0 0 0 0 0 0 2.5614 4.2251 -0.5467 C 0 0 0 0 0 0 1.3069 3.8998 -1.1122 C 0 0 0 0 0 0 0.3409 5.0865 -1.2637 C 0 0 0 0 0 0 -1.4166 4.6962 -1.4983 S 0 0 0 0 0 0 -1.4072 3.9733 -3.1045 C 0 0 0 0 0 0 -0.7747 2.7287 -3.2792 C 0 0 0 0 0 0 -0.7234 2.1438 -4.5612 C 0 0 0 0 0 0 -1.3148 2.8039 -5.6575 C 0 0 0 0 0 0 -1.9583 4.0450 -5.4737 C 0 0 0 0 0 0 -2.0056 4.6333 -4.1940 C 0 0 0 0 0 0 -1.1029 -1.3091 1.9099 H 0 0 0 0 0 0 -0.7299 -0.9576 3.5755 H 0 0 0 0 0 0 -2.2150 -0.3282 2.8633 H 0 0 0 0 0 0 -0.0651 2.6921 2.8818 H 0 0 0 0 0 0 -1.4304 1.9421 3.6708 H 0 0 0 0 0 0 0.1699 0.4984 4.9884 H 0 0 0 0 0 0 1.5132 1.1583 4.0863 H 0 0 0 0 0 0 1.0438 3.4309 5.0613 H 0 0 0 0 0 0 -0.3142 2.7545 5.9628 H 0 0 0 0 0 0 1.6439 2.7245 7.1742 H 0 0 0 0 0 0 -0.5013 2.2191 0.7795 H 0 0 0 0 0 0 -2.0233 1.3999 0.9963 H 0 0 0 0 0 0 -1.1478 -0.5918 -0.2417 H 0 0 0 0 0 0 0.4671 0.0581 -0.2204 H 0 0 0 0 0 0 -1.8392 0.7735 -2.0158 H 0 0 0 0 0 0 1.9989 0.6193 -1.8441 H 0 0 0 0 0 0 4.1741 1.2379 -0.8535 H 0 0 0 0 0 0 4.5439 3.5493 -0.0137 H 0 0 0 0 0 0 2.7605 5.2369 -0.2213 H 0 0 0 0 0 0 0.4161 5.7225 -0.3811 H 0 0 0 0 0 0 0.6705 5.6921 -2.1092 H 0 0 0 0 0 0 -0.2349 1.1913 -4.7063 H 0 0 0 0 0 0 -1.2768 2.3578 -6.6417 H 0 0 0 0 0 0 -2.4117 4.5484 -6.3159 H 0 0 0 0 0 0 -2.4916 5.5879 -4.0533 H 0 0 0 0 0 0 -0.4453 0.7032 2.2462 N 0 3 2 0 0 0 0.5212 0.4527 2.0813 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03858275 > 49_S_2_6_1_50 > 59.7015 > 9.81599e-05 > 1 > 49_S_2_6_1_50 > 49_S_2_6_1_50 > ZINC03858275-2015 $$$$ ZINC03858276 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.5096 1.3131 -0.1776 C 0 0 0 0 0 0 -0.8076 2.9700 1.1117 C 0 0 0 0 0 0 -1.8566 3.3543 0.0528 C 0 0 0 0 0 0 -2.3978 4.7809 0.2246 C 0 0 0 0 0 0 -3.3514 4.9845 -0.7904 O 0 0 0 0 0 0 0.2181 1.0395 2.2675 C 0 0 0 0 0 0 0.2492 -0.4966 2.3312 C 0 0 0 0 0 0 0.7343 -1.0035 3.6797 C 0 0 0 0 0 0 0.0098 -1.6921 4.5897 C 0 0 0 0 0 0 0.6434 -2.1346 5.8496 C 0 0 0 0 0 0 1.4218 -1.1799 6.5499 C 0 0 0 0 0 0 2.0912 -1.5079 7.7410 C 0 0 0 0 0 0 1.9932 -2.8080 8.2563 C 0 0 0 0 0 0 1.2227 -3.7679 7.5791 C 0 0 0 0 0 0 0.5411 -3.4604 6.3789 C 0 0 0 0 0 0 -0.2813 -4.6221 5.7969 C 0 0 0 0 0 0 -0.7558 -4.5111 4.0468 S 0 0 0 0 0 0 -1.9029 -3.1860 4.0861 C 0 0 0 0 0 0 -1.4323 -1.8975 4.3938 C 0 0 0 0 0 0 -2.3509 -0.8305 4.4972 C 0 0 0 0 0 0 -3.7234 -1.0540 4.2651 C 0 0 0 0 0 0 -4.1814 -2.3442 3.9298 C 0 0 0 0 0 0 -3.2700 -3.4149 3.8427 C 0 0 0 0 0 0 0.7428 0.2558 -0.3024 H 0 0 0 0 0 0 1.4525 1.8540 -0.0809 H 0 0 0 0 0 0 0.0384 1.6290 -1.1081 H 0 0 0 0 0 0 -1.2589 3.1386 2.0911 H 0 0 0 0 0 0 0.0566 3.6350 1.0560 H 0 0 0 0 0 0 -1.4398 3.2724 -0.9515 H 0 0 0 0 0 0 -2.6950 2.6564 0.0954 H 0 0 0 0 0 0 -2.8701 4.9151 1.1995 H 0 0 0 0 0 0 -1.6018 5.5223 0.1329 H 0 0 0 0 0 0 -3.7082 5.8624 -0.7320 H 0 0 0 0 0 0 1.2190 1.4516 2.4116 H 0 0 0 0 0 0 -0.3796 1.3869 3.1123 H 0 0 0 0 0 0 -0.7352 -0.9060 2.1023 H 0 0 0 0 0 0 0.9274 -0.9131 1.5864 H 0 0 0 0 0 0 1.7848 -0.8388 3.8792 H 0 0 0 0 0 0 1.5085 -0.1697 6.1797 H 0 0 0 0 0 0 2.6780 -0.7641 8.2608 H 0 0 0 0 0 0 2.5033 -3.0696 9.1729 H 0 0 0 0 0 0 1.1526 -4.7615 7.9993 H 0 0 0 0 0 0 0.2857 -5.5464 5.9140 H 0 0 0 0 0 0 -1.1875 -4.7375 6.3926 H 0 0 0 0 0 0 -2.0053 0.1551 4.7697 H 0 0 0 0 0 0 -4.4306 -0.2415 4.3562 H 0 0 0 0 0 0 -5.2344 -2.5196 3.7587 H 0 0 0 0 0 0 -3.6197 -4.4102 3.6078 H 0 0 0 0 0 0 -0.3710 1.5494 0.9983 N 0 3 2 0 0 0 -1.2142 1.0092 0.8508 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03858276 > 49_S_2_6_1_50 > 61.4364 > 9.75832e-05 > 1 > 49_S_2_6_1_50 > 49_S_2_6_1_50 > ZINC03858276-2016 $$$$ ZINC03858277 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.4583 4.8703 0.1614 C 0 0 0 0 0 0 1.1319 3.5010 0.0582 C 0 0 0 0 0 0 0.1897 2.5827 -0.4734 O 0 0 0 0 0 0 0.5764 1.2720 -0.6671 C 0 0 0 0 0 0 1.8670 0.7777 -0.3511 C 0 0 0 0 0 0 2.1963 -0.5749 -0.5642 C 0 0 0 0 0 0 1.2333 -1.4383 -1.1221 C 0 0 0 0 0 0 -0.0502 -0.9604 -1.4409 C 0 0 0 0 0 0 -0.3894 0.3962 -1.2135 C 0 0 0 0 0 0 -1.6272 0.9339 -1.4971 O 0 0 0 0 0 0 -2.6168 0.1043 -2.0909 C 0 0 0 0 0 0 -3.9138 0.8472 -2.3640 C 0 0 0 0 0 0 -3.9841 2.2536 -2.2554 C 0 0 0 0 0 0 -5.1928 2.9265 -2.5217 C 0 0 0 0 0 0 -6.3366 2.1980 -2.9011 C 0 0 0 0 0 0 -6.2710 0.7960 -3.0151 C 0 0 0 0 0 0 -5.0621 0.1232 -2.7486 C 0 0 0 0 0 0 3.5461 -1.0520 -0.2355 C 0 0 0 0 0 0 3.9051 -2.1453 0.4751 C 0 0 0 0 0 0 3.1485 -3.0989 1.2404 C 0 0 0 0 0 0 1.8744 -2.9668 1.6497 C 0 0 0 0 0 0 3.9418 -4.1559 1.6341 N 0 0 0 0 0 0 3.9616 -4.3559 2.6244 H 0 0 0 0 0 0 5.2770 -3.7758 1.2326 O 0 0 0 0 0 0 5.2832 -2.5953 0.5773 C 0 0 0 0 0 0 6.2809 -2.0242 0.1413 O 0 0 0 0 0 0 1.1437 5.6146 0.5665 H 0 0 0 0 0 0 0.1271 5.2152 -0.8183 H 0 0 0 0 0 0 -0.4147 4.8260 0.8128 H 0 0 0 0 0 0 1.4620 3.1792 1.0471 H 0 0 0 0 0 0 2.0058 3.5702 -0.5915 H 0 0 0 0 0 0 2.6244 1.4228 0.0660 H 0 0 0 0 0 0 1.4778 -2.4746 -1.3071 H 0 0 0 0 0 0 -0.7573 -1.6576 -1.8617 H 0 0 0 0 0 0 -2.2510 -0.2936 -3.0387 H 0 0 0 0 0 0 -2.8383 -0.7359 -1.4309 H 0 0 0 0 0 0 -3.1111 2.8219 -1.9663 H 0 0 0 0 0 0 -5.2399 4.0023 -2.4347 H 0 0 0 0 0 0 -7.2632 2.7150 -3.1052 H 0 0 0 0 0 0 -7.1478 0.2367 -3.3077 H 0 0 0 0 0 0 -5.0177 -0.9523 -2.8396 H 0 0 0 0 0 0 4.3386 -0.5028 -0.7259 H 0 0 0 0 0 0 1.2754 -2.1023 1.4079 H 0 0 0 0 0 0 1.4027 -3.7235 2.2596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03858277 > 37.8234 > 9.97415e-05 > 1 > ZINC03858277-2017 $$$$ ZINC03858278 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.2843 -1.4542 -5.9180 C 0 0 0 0 0 0 5.3607 -1.9455 -4.9488 C 0 0 0 0 0 0 5.0167 -1.5051 -3.6448 O 0 0 0 0 0 0 5.8349 -1.8524 -2.5886 C 0 0 0 0 0 0 7.0337 -2.5954 -2.7328 C 0 0 0 0 0 0 7.8271 -2.9243 -1.6152 C 0 0 0 0 0 0 7.4180 -2.4904 -0.3385 C 0 0 0 0 0 0 6.2304 -1.7543 -0.1804 C 0 0 0 0 0 0 5.4295 -1.4302 -1.3025 C 0 0 0 0 0 0 4.2555 -0.7108 -1.2238 O 0 0 0 0 0 0 3.7665 -0.3367 0.0572 C 0 0 0 0 0 0 2.4434 0.4064 -0.0185 C 0 0 0 0 0 0 1.9480 1.0643 1.1272 C 0 0 0 0 0 0 0.7177 1.7491 1.0780 C 0 0 0 0 0 0 -0.0258 1.7763 -0.1177 C 0 0 0 0 0 0 0.4610 1.1174 -1.2631 C 0 0 0 0 0 0 1.6912 0.4326 -1.2135 C 0 0 0 0 0 0 9.0685 -3.6900 -1.8279 C 0 0 0 0 0 0 9.5703 -4.7376 -1.1303 C 0 0 0 0 0 0 10.8270 -5.3993 -1.3377 C 0 0 0 0 0 0 11.7108 -5.1132 -2.3108 C 0 0 0 0 0 0 11.0289 -6.4057 -0.4187 N 0 0 0 0 0 0 11.1696 -7.3345 -0.7913 H 0 0 0 0 0 0 9.8169 -6.4264 0.3639 O 0 0 0 0 0 0 8.9416 -5.4788 -0.0377 C 0 0 0 0 0 0 7.8192 -5.3244 0.4365 O 0 0 0 0 0 0 4.2180 -0.3661 -5.9060 H 0 0 0 0 0 0 4.5030 -1.7675 -6.9386 H 0 0 0 0 0 0 3.3062 -1.8513 -5.6456 H 0 0 0 0 0 0 6.3309 -1.5427 -5.2434 H 0 0 0 0 0 0 5.4146 -3.0348 -4.9818 H 0 0 0 0 0 0 7.3635 -2.9311 -3.7031 H 0 0 0 0 0 0 8.0139 -2.7189 0.5330 H 0 0 0 0 0 0 5.9575 -1.4502 0.8175 H 0 0 0 0 0 0 4.4920 0.3091 0.5542 H 0 0 0 0 0 0 3.6198 -1.2238 0.6754 H 0 0 0 0 0 0 2.5129 1.0449 2.0478 H 0 0 0 0 0 0 0.3440 2.2526 1.9577 H 0 0 0 0 0 0 -0.9695 2.3011 -0.1565 H 0 0 0 0 0 0 -0.1079 1.1351 -2.1812 H 0 0 0 0 0 0 2.0563 -0.0720 -2.0971 H 0 0 0 0 0 0 9.6803 -3.2851 -2.6179 H 0 0 0 0 0 0 11.5432 -4.3283 -3.0331 H 0 0 0 0 0 0 12.6372 -5.6624 -2.3996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03858278 > 39.1468 > 8.2054e-05 > 1 > ZINC03858278-2018 $$$$ ZINC03858358 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.3712 5.2289 -4.5746 C 0 0 0 0 0 0 3.1792 5.1934 -3.0503 C 0 0 0 0 0 0 3.0575 3.7763 -2.4898 C 0 0 0 0 0 0 3.1241 2.7758 -3.1987 O 0 0 0 0 0 0 2.8788 3.7660 -1.1607 O 0 0 0 0 0 0 2.7332 2.5227 -0.4837 C 0 0 2 0 0 0 3.2647 1.7558 -1.0486 H 0 0 0 0 0 0 1.2708 2.0982 -0.3507 C 0 0 0 0 0 0 0.2572 3.0824 -0.3716 C 0 0 0 0 0 0 -1.0788 2.6876 -0.2083 C 0 0 0 0 0 0 -1.4294 1.4166 0.0293 N 0 0 0 0 0 0 -0.4895 0.4559 0.0529 C 0 0 0 0 0 0 0.8907 0.7489 -0.1270 C 0 0 0 0 0 0 1.8351 -0.3059 -0.0776 C 0 0 0 0 0 0 1.4363 -1.6325 0.1619 C 0 0 0 0 0 0 0.0645 -1.9146 0.3486 C 0 0 0 0 0 0 -0.8775 -0.8722 0.2931 C 0 0 0 0 0 0 2.4377 -2.5734 0.2015 O 0 0 0 0 0 0 2.0693 -3.9406 0.3302 C 0 0 0 0 0 0 3.4108 2.6105 0.9132 C 0 0 1 0 0 0 3.4021 1.5845 1.2850 H 0 0 0 0 0 0 4.9032 3.0519 0.9079 C 0 0 0 0 0 0 5.1622 3.9938 2.1084 C 0 0 2 0 0 0 6.2232 4.2396 2.1908 H 0 0 0 0 0 0 4.6669 3.2747 3.3874 C 0 0 0 0 0 0 3.1333 3.0314 3.2977 C 0 0 0 0 0 0 2.8156 4.8752 1.7482 C 0 0 0 0 0 0 4.3060 5.2748 1.9433 C 0 0 2 0 0 0 4.3845 5.8435 2.8728 H 0 0 0 0 0 0 4.8068 6.1891 0.8378 C 0 0 0 0 0 0 5.2657 7.4350 1.0320 C 0 0 0 0 0 0 4.2791 4.7035 -4.8742 H 0 0 0 0 0 0 2.5319 4.7623 -5.0925 H 0 0 0 0 0 0 3.4504 6.2551 -4.9336 H 0 0 0 0 0 0 2.2820 5.7518 -2.7831 H 0 0 0 0 0 0 4.0199 5.6898 -2.5660 H 0 0 0 0 0 0 0.4662 4.1258 -0.5659 H 0 0 0 0 0 0 -1.8818 3.4105 -0.2449 H 0 0 0 0 0 0 2.8904 -0.1538 -0.2352 H 0 0 0 0 0 0 -0.2902 -2.9181 0.5329 H 0 0 0 0 0 0 -1.9264 -1.0905 0.4303 H 0 0 0 0 0 0 1.5744 -4.1329 1.2830 H 0 0 0 0 0 0 1.4184 -4.2582 -0.4858 H 0 0 0 0 0 0 2.9655 -4.5601 0.2949 H 0 0 0 0 0 0 5.5509 2.1750 0.9686 H 0 0 0 0 0 0 5.1789 3.5427 -0.0259 H 0 0 0 0 0 0 5.1944 2.3268 3.5098 H 0 0 0 0 0 0 4.9041 3.8633 4.2757 H 0 0 0 0 0 0 2.6102 3.6221 4.0524 H 0 0 0 0 0 0 2.8992 1.9880 3.5178 H 0 0 0 0 0 0 2.1985 5.4058 2.4759 H 0 0 0 0 0 0 2.4366 5.1942 0.7786 H 0 0 0 0 0 0 4.7893 5.8014 -0.1708 H 0 0 0 0 0 0 5.3118 7.8813 2.0158 H 0 0 0 0 0 0 5.6102 8.0370 0.2020 H 0 0 0 0 0 0 2.6471 3.4026 1.9360 N 0 3 1 0 0 0 1.6627 3.1724 1.8610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 56 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03858358 > 6_R_5_20_8_7 > 20_R_56_6_22_21 > 23_S_28_22_25_24 > 28_R_27_23_30_29 > 56_S_20_27_26_57 > 27.7018 > 6.5586e-05 > 1 > 6_R_5_20_8_7 > 20_R_56_6_22_21 > 23_S_28_22_25_24 > 28_R_27_23_30_29 > 56_S_20_27_26_57 > 6_R_5_20_8_7 > 20_R_56_6_22_21 > 23_S_28_22_25_24 > 28_R_27_23_30_29 > 56_S_20_27_26_57 > ZINC03858358-2019 $$$$ ZINC03858555 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.6317 1.5912 -8.4953 C 0 0 0 0 0 0 -0.8276 0.4601 -7.8000 C 0 0 1 0 0 0 -0.2433 -0.4817 -8.8852 C 0 0 0 0 0 0 0.8246 0.1936 -9.7715 C 0 0 0 0 0 0 1.9414 0.8560 -8.9464 C 0 0 0 0 0 0 1.3740 1.7475 -7.8546 C 0 0 0 0 0 0 1.7438 3.0337 -7.7208 C 0 0 0 0 0 0 0.3646 1.0323 -6.9597 C 0 0 1 0 0 0 0.9236 0.1732 -6.5824 H 0 0 0 0 0 0 -0.0874 1.8195 -5.6997 C 0 0 0 0 0 0 -0.9679 0.8873 -4.8575 C 0 0 2 0 0 0 -0.3853 -0.0097 -4.6302 H 0 0 0 0 0 0 -2.1977 0.4790 -5.6602 C 0 0 1 0 0 0 -2.7416 1.3643 -5.9904 H 0 0 0 0 0 0 -1.7829 -0.3576 -6.8786 C 0 0 0 0 0 0 -2.9944 -0.1312 -4.6626 O 0 0 0 0 0 0 -2.7629 0.4064 -3.4621 C 0 0 0 0 0 0 -3.3259 0.1529 -2.3980 O 0 0 0 0 0 0 -1.5946 1.3902 -3.5608 C 0 0 1 0 0 0 -2.0079 2.3866 -3.7178 H 0 0 0 0 0 0 -0.6611 1.3591 -2.3233 C 0 0 0 0 0 0 -1.8590 2.9885 -0.8816 C 0 0 0 0 0 0 -0.5941 1.1213 0.1484 C 0 0 0 0 0 0 -1.4798 0.7916 1.3655 C 0 0 0 0 0 0 -0.6552 0.2368 2.5080 C 0 0 0 0 0 0 -0.4782 0.9529 3.7054 C 0 0 0 0 0 0 0.2934 0.3676 4.7259 C 0 0 0 0 0 0 0.8559 -0.8996 4.4997 C 0 0 0 0 0 0 0.6234 -1.5339 3.2684 C 0 0 0 0 0 0 -0.1110 -0.9729 2.2834 N 0 0 0 0 0 0 -2.0779 2.2919 -7.7929 H 0 0 0 0 0 0 -1.0130 2.1924 -9.1607 H 0 0 0 0 0 0 -2.4418 1.1830 -9.1010 H 0 0 0 0 0 0 0.2101 -1.3527 -8.4093 H 0 0 0 0 0 0 -1.0421 -0.8742 -9.5166 H 0 0 0 0 0 0 1.2596 -0.5444 -10.4467 H 0 0 0 0 0 0 0.3591 0.9380 -10.4175 H 0 0 0 0 0 0 2.5548 0.0862 -8.4763 H 0 0 0 0 0 0 2.6054 1.4220 -9.6015 H 0 0 0 0 0 0 2.4637 3.4732 -8.3967 H 0 0 0 0 0 0 1.3410 3.6773 -6.9549 H 0 0 0 0 0 0 -0.6310 2.7231 -5.9781 H 0 0 0 0 0 0 0.7840 2.1332 -5.1240 H 0 0 0 0 0 0 -1.2911 -1.2706 -6.5400 H 0 0 0 0 0 0 -2.6674 -0.6779 -7.4310 H 0 0 0 0 0 0 0.1473 2.0825 -2.4416 H 0 0 0 0 0 0 -0.1842 0.3772 -2.2966 H 0 0 0 0 0 0 -1.0285 3.6953 -0.8394 H 0 0 0 0 0 0 -2.5033 3.2762 -1.7128 H 0 0 0 0 0 0 -2.4517 3.1131 0.0248 H 0 0 0 0 0 0 -0.0554 0.2089 -0.1144 H 0 0 0 0 0 0 0.1695 1.8529 0.4188 H 0 0 0 0 0 0 -2.0183 1.6702 1.7199 H 0 0 0 0 0 0 -2.2340 0.0479 1.1020 H 0 0 0 0 0 0 -0.9285 1.9224 3.8634 H 0 0 0 0 0 0 0.4488 0.8789 5.6652 H 0 0 0 0 0 0 1.4514 -1.3842 5.2602 H 0 0 0 0 0 0 1.0410 -2.5089 3.0644 H 0 0 0 0 0 0 -1.3721 1.5927 -1.0300 N 0 3 2 0 0 0 -2.1936 0.9914 -1.0840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 59 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03858555 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 59_R_21_23_22_60 > 9.57233 > 9.17269e-05 > 1 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 59_R_21_23_22_60 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 59_R_21_23_22_60 > ZINC03858555-2020 $$$$ ZINC03858556 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.8902 5.6048 -2.6258 C 0 0 0 0 0 0 0.9145 5.6567 -1.0770 C 0 0 1 0 0 0 1.8387 6.8513 -0.7207 C 0 0 0 0 0 0 1.7787 7.2734 0.7503 C 0 0 0 0 0 0 0.3435 7.6225 1.1389 C 0 0 0 0 0 0 -0.5792 6.4425 0.9037 C 0 0 0 0 0 0 -1.3602 5.9936 1.9054 C 0 0 0 0 0 0 -0.5509 5.8764 -0.5303 C 0 0 2 0 0 0 -1.0002 6.6735 -1.1259 H 0 0 0 0 0 0 -1.4413 4.6099 -0.7268 C 0 0 0 0 0 0 -0.7473 3.3886 -0.1007 C 0 0 2 0 0 0 -0.5502 3.5978 0.9525 H 0 0 0 0 0 0 0.5879 3.1528 -0.7911 C 0 0 1 0 0 0 0.4428 3.0332 -1.8650 H 0 0 0 0 0 0 1.5285 4.3328 -0.5230 C 0 0 0 0 0 0 0.9427 1.8771 -0.2919 O 0 0 0 0 0 0 -0.1412 1.1467 -0.0198 C 0 0 0 0 0 0 -0.1905 -0.0201 0.3668 O 0 0 0 0 0 0 -1.3932 2.0099 -0.1936 C 0 0 1 0 0 0 -1.7729 1.8512 -1.2030 H 0 0 0 0 0 0 -2.4858 1.7240 0.8683 C 0 0 0 0 0 0 -3.6619 -0.1458 -0.2676 C 0 0 0 0 0 0 -3.5800 -0.0583 2.2088 C 0 0 0 0 0 0 -3.4727 -1.5541 2.5630 C 0 0 0 0 0 0 -4.1053 -1.8446 3.9078 C 0 0 0 0 0 0 -5.2757 -2.6160 4.0209 C 0 0 0 0 0 0 -5.7988 -2.8519 5.3056 C 0 0 0 0 0 0 -5.1329 -2.3015 6.4133 C 0 0 0 0 0 0 -3.9711 -1.5425 6.1967 C 0 0 0 0 0 0 -3.4694 -1.3078 4.9649 N 0 0 0 0 0 0 0.2623 4.8131 -3.0287 H 0 0 0 0 0 0 0.5143 6.5382 -3.0476 H 0 0 0 0 0 0 1.8917 5.4554 -3.0321 H 0 0 0 0 0 0 2.8715 6.6249 -0.9909 H 0 0 0 0 0 0 1.5652 7.7202 -1.3222 H 0 0 0 0 0 0 2.1651 6.4861 1.3976 H 0 0 0 0 0 0 2.4227 8.1394 0.9094 H 0 0 0 0 0 0 0.3106 7.9419 2.1817 H 0 0 0 0 0 0 -0.0102 8.4677 0.5464 H 0 0 0 0 0 0 -1.3230 6.4636 2.8783 H 0 0 0 0 0 0 -2.0541 5.1777 1.7977 H 0 0 0 0 0 0 -2.4384 4.7640 -0.3154 H 0 0 0 0 0 0 -1.6023 4.4360 -1.7909 H 0 0 0 0 0 0 1.7073 4.4119 0.5493 H 0 0 0 0 0 0 2.5011 4.1414 -0.9783 H 0 0 0 0 0 0 -2.0859 2.0236 1.8391 H 0 0 0 0 0 0 -3.3570 2.3576 0.6938 H 0 0 0 0 0 0 -3.0993 0.0339 -1.1841 H 0 0 0 0 0 0 -3.8753 -1.2144 -0.2416 H 0 0 0 0 0 0 -4.6124 0.3845 -0.3469 H 0 0 0 0 0 0 -3.1219 0.5001 3.0273 H 0 0 0 0 0 0 -4.6257 0.2536 2.1816 H 0 0 0 0 0 0 -3.9518 -2.1801 1.8106 H 0 0 0 0 0 0 -2.4272 -1.8644 2.6082 H 0 0 0 0 0 0 -5.7669 -3.0395 3.1565 H 0 0 0 0 0 0 -6.6916 -3.4458 5.4395 H 0 0 0 0 0 0 -5.5008 -2.4634 7.4164 H 0 0 0 0 0 0 -3.4358 -1.1071 7.0277 H 0 0 0 0 0 0 -2.8999 0.2898 0.9312 N 0 3 2 0 0 0 -2.0196 -0.2246 0.9313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 59 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03858556 > 2_S_8_15_3_1 > 8_S_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 59_R_21_23_22_60 > 11.5248 > 6.59527e-05 > 1 > 2_S_8_15_3_1 > 8_S_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 59_R_21_23_22_60 > 2_S_8_15_3_1 > 8_S_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 59_R_21_23_22_60 > ZINC03858556-2021 $$$$ ZINC03858578 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.5513 4.4190 -1.1705 C 0 0 0 0 0 0 -3.0176 5.0308 0.1055 C 0 0 0 0 0 0 -2.8409 6.2601 0.6715 C 0 0 0 0 0 0 -3.4976 6.2169 1.9311 C 0 0 0 0 0 0 -4.0264 4.9632 2.0555 C 0 0 0 0 0 0 -3.7636 4.2393 0.9262 O 0 0 0 0 0 0 -4.7650 4.3498 3.1210 C 0 0 0 0 0 0 -5.3232 3.1286 3.2624 C 0 0 0 0 0 0 -5.2579 2.1052 2.2364 C 0 0 0 0 0 0 -4.3703 1.2593 2.1962 O 0 0 0 0 0 0 -6.2471 2.1487 1.3047 N 0 0 0 0 0 0 -7.2823 3.1849 1.1695 C 0 0 0 0 0 0 -7.0220 4.0276 -0.0953 C 0 0 0 0 0 0 -5.8976 2.0602 -1.1155 C 0 0 0 0 0 0 -6.2308 1.2487 0.1462 C 0 0 0 0 0 0 -6.5273 3.9772 -2.5275 C 0 0 0 0 0 0 -7.6935 4.8581 -2.9516 C 0 0 0 0 0 0 -7.8183 6.1802 -2.7286 C 0 0 0 0 0 0 -6.8356 7.0420 -2.0623 C 0 0 0 0 0 0 -7.2230 7.7776 -0.9231 C 0 0 0 0 0 0 -6.2953 8.6043 -0.2603 C 0 0 0 0 0 0 -4.9773 8.7114 -0.7422 C 0 0 0 0 0 0 -4.5892 7.9956 -1.8904 C 0 0 0 0 0 0 -5.5160 7.1657 -2.5498 C 0 0 0 0 0 0 -2.5332 3.3312 -1.1015 H 0 0 0 0 0 0 -1.5384 4.7495 -1.4035 H 0 0 0 0 0 0 -3.1949 4.7073 -2.0003 H 0 0 0 0 0 0 -2.2903 7.0857 0.2432 H 0 0 0 0 0 0 -3.5546 7.0052 2.6684 H 0 0 0 0 0 0 -4.8829 5.0018 3.9747 H 0 0 0 0 0 0 -5.8323 2.8881 4.1841 H 0 0 0 0 0 0 -8.2532 2.6921 1.0978 H 0 0 0 0 0 0 -7.3705 3.8424 2.0347 H 0 0 0 0 0 0 -6.1323 4.6424 0.0478 H 0 0 0 0 0 0 -7.8503 4.7243 -0.2297 H 0 0 0 0 0 0 -4.8823 2.4534 -1.0332 H 0 0 0 0 0 0 -5.9086 1.4013 -1.9854 H 0 0 0 0 0 0 -5.5182 0.4275 0.2520 H 0 0 0 0 0 0 -7.2053 0.7674 0.0523 H 0 0 0 0 0 0 -5.6243 4.5571 -2.3431 H 0 0 0 0 0 0 -6.2987 3.3165 -3.3656 H 0 0 0 0 0 0 -8.4997 4.3584 -3.4723 H 0 0 0 0 0 0 -8.7109 6.6821 -3.0798 H 0 0 0 0 0 0 -8.2357 7.7171 -0.5501 H 0 0 0 0 0 0 -6.5965 9.1684 0.6113 H 0 0 0 0 0 0 -4.2681 9.3541 -0.2392 H 0 0 0 0 0 0 -3.5821 8.0951 -2.2704 H 0 0 0 0 0 0 -5.2099 6.6438 -3.4450 H 0 0 0 0 0 0 -6.8535 3.1836 -1.3150 N 0 3 0 0 0 0 -7.7507 2.7521 -1.4857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03858578 > 45.4723 > 7.90145e-05 > 1 > ZINC03858578-2022 $$$$ ZINC03858579 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.4335 -4.9672 -2.7779 C 0 0 0 0 0 0 -0.1949 -4.7475 -1.4449 C 0 0 0 0 0 0 -0.4684 -5.5652 -0.3851 C 0 0 0 0 0 0 -1.0896 -4.7479 0.5993 C 0 0 0 0 0 0 -1.1510 -3.4884 0.0731 C 0 0 0 0 0 0 -0.6046 -3.4766 -1.1766 O 0 0 0 0 0 0 -1.6612 -2.2544 0.5725 C 0 0 0 0 0 0 -1.6996 -1.0731 -0.0709 C 0 0 0 0 0 0 -2.2562 0.1050 0.5738 C 0 0 0 0 0 0 -3.0157 0.0631 1.5390 O 0 0 0 0 0 0 -1.9225 1.2905 0.0028 N 0 0 0 0 0 0 -2.6441 2.5181 0.3589 C 0 0 0 0 0 0 -1.8026 3.3610 1.3303 C 0 0 0 0 0 0 0.2436 2.4336 0.2791 C 0 0 0 0 0 0 -0.6405 1.5819 -0.6567 C 0 0 0 0 0 0 0.3991 4.4470 1.6945 C 0 0 0 0 0 0 -0.1219 5.8672 1.8637 C 0 0 0 0 0 0 -0.8536 6.3359 2.8927 C 0 0 0 0 0 0 -1.2715 5.5768 4.0770 C 0 0 0 0 0 0 -2.6440 5.4929 4.3909 C 0 0 0 0 0 0 -3.0749 4.7524 5.5085 C 0 0 0 0 0 0 -2.1337 4.1009 6.3275 C 0 0 0 0 0 0 -0.7606 4.1993 6.0338 C 0 0 0 0 0 0 -0.3307 4.9385 4.9148 C 0 0 0 0 0 0 1.3432 -4.3756 -2.8794 H 0 0 0 0 0 0 0.6960 -6.0162 -2.9171 H 0 0 0 0 0 0 -0.2490 -4.6823 -3.5786 H 0 0 0 0 0 0 -0.2526 -6.6225 -0.3260 H 0 0 0 0 0 0 -1.4509 -5.0484 1.5722 H 0 0 0 0 0 0 -2.0505 -2.3087 1.5808 H 0 0 0 0 0 0 -1.3289 -1.0307 -1.0837 H 0 0 0 0 0 0 -2.8544 3.0807 -0.5520 H 0 0 0 0 0 0 -3.6250 2.3131 0.7955 H 0 0 0 0 0 0 -1.7020 2.8323 2.2812 H 0 0 0 0 0 0 -2.3373 4.2864 1.5472 H 0 0 0 0 0 0 0.5472 1.8272 1.1355 H 0 0 0 0 0 0 1.1605 2.7138 -0.2428 H 0 0 0 0 0 0 -0.0771 0.6946 -0.9449 H 0 0 0 0 0 0 -0.8383 2.1145 -1.5884 H 0 0 0 0 0 0 0.4800 3.9236 2.6463 H 0 0 0 0 0 0 1.4158 4.5229 1.3047 H 0 0 0 0 0 0 0.1174 6.5567 1.0648 H 0 0 0 0 0 0 -1.1631 7.3732 2.8764 H 0 0 0 0 0 0 -3.3786 5.9957 3.7776 H 0 0 0 0 0 0 -4.1280 4.6909 5.7460 H 0 0 0 0 0 0 -2.4644 3.5405 7.1913 H 0 0 0 0 0 0 -0.0382 3.7182 6.6784 H 0 0 0 0 0 0 0.7284 5.0268 4.7200 H 0 0 0 0 0 0 -0.4531 3.6559 0.7688 N 0 3 0 0 0 0 -0.6079 4.2355 -0.0441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03858579 > 45.8583 > 8.36533e-05 > 1 > ZINC03858579-2023 $$$$ ZINC03858628 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.2787 2.1967 2.6648 C 0 0 0 0 0 0 -4.2580 3.0899 1.9749 C 0 0 0 0 0 0 -3.1521 2.4740 1.3475 C 0 0 0 0 0 0 -2.1802 3.2384 0.6694 C 0 0 0 0 0 0 -2.3477 4.6368 0.5782 C 0 0 0 0 0 0 -3.4443 5.2589 1.2045 C 0 0 0 0 0 0 -4.4029 4.5058 1.9206 C 0 0 0 0 0 0 -5.5188 5.2228 2.5753 N 0 3 0 0 0 0 -5.9591 6.2186 2.0112 O 0 0 0 0 0 0 -5.9158 4.8224 3.6640 O 0 5 0 0 0 0 -1.0276 2.5486 -0.0058 C 0 0 0 0 0 0 -1.2357 1.5544 -0.6954 O 0 0 0 0 0 0 0.2259 3.0283 0.1921 N 0 0 0 0 0 0 0.6597 3.7463 1.3967 C 0 0 0 0 0 0 1.4744 2.8010 2.3039 C 0 0 0 0 0 0 2.1549 1.5088 0.2938 C 0 0 0 0 0 0 1.3614 2.5015 -0.5723 C 0 0 0 0 0 0 3.3256 1.1481 2.4284 C 0 0 0 0 0 0 4.0913 1.8344 3.5513 C 0 0 0 0 0 0 3.6818 1.9917 4.8251 C 0 0 0 0 0 0 2.4189 1.5113 5.3992 C 0 0 0 0 0 0 1.5586 2.4337 6.0308 C 0 0 0 0 0 0 0.3266 2.0091 6.5649 C 0 0 0 0 0 0 -0.0477 0.6549 6.4817 C 0 0 0 0 0 0 0.8160 -0.2758 5.8743 C 0 0 0 0 0 0 2.0471 0.1501 5.3391 C 0 0 0 0 0 0 -5.1865 2.2746 3.7487 H 0 0 0 0 0 0 -6.2948 2.4778 2.3846 H 0 0 0 0 0 0 -5.1456 1.1495 2.3920 H 0 0 0 0 0 0 -3.0508 1.3972 1.3754 H 0 0 0 0 0 0 -1.6432 5.2409 0.0240 H 0 0 0 0 0 0 -3.5595 6.3320 1.1354 H 0 0 0 0 0 0 1.2626 4.6052 1.0972 H 0 0 0 0 0 0 -0.1645 4.1585 1.9790 H 0 0 0 0 0 0 0.8080 2.0468 2.7291 H 0 0 0 0 0 0 1.8637 3.3756 3.1450 H 0 0 0 0 0 0 1.5357 0.6319 0.4969 H 0 0 0 0 0 0 3.0240 1.1535 -0.2630 H 0 0 0 0 0 0 1.0462 2.0208 -1.5020 H 0 0 0 0 0 0 1.9960 3.3328 -0.8834 H 0 0 0 0 0 0 2.6295 0.4009 2.8066 H 0 0 0 0 0 0 4.0562 0.6001 1.8306 H 0 0 0 0 0 0 5.0575 2.2413 3.2825 H 0 0 0 0 0 0 4.3358 2.5080 5.5164 H 0 0 0 0 0 0 1.8368 3.4751 6.1130 H 0 0 0 0 0 0 -0.3280 2.7189 7.0517 H 0 0 0 0 0 0 -0.9879 0.3264 6.9036 H 0 0 0 0 0 0 0.5387 -1.3202 5.8361 H 0 0 0 0 0 0 2.7110 -0.5834 4.9045 H 0 0 0 0 0 0 2.5901 2.1221 1.5790 N 0 3 0 0 0 0 3.2520 2.8449 1.3327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 50 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 3 8 1 10 -1 50 1 M END > ZINC03858628 > 89.4134 > 8.69172e-05 > 1 > ZINC03858628-2024 $$$$ ZINC03858731 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.2153 0.8103 -0.0053 C 0 0 0 0 0 0 -0.6410 1.4253 1.1340 C 0 0 1 0 0 0 -0.1714 0.8360 2.4899 C 0 0 0 0 0 0 1.2604 1.2609 2.8792 C 0 0 0 0 0 0 1.4543 2.7864 2.8356 C 0 0 0 0 0 0 0.9575 3.3743 1.5254 C 0 0 0 0 0 0 1.7355 4.1541 0.7538 C 0 0 0 0 0 0 -0.4818 2.9826 1.1993 C 0 0 1 0 0 0 -1.0411 3.3188 2.0750 H 0 0 0 0 0 0 -1.1181 3.7213 -0.0093 C 0 0 0 0 0 0 -2.5956 3.3136 -0.0811 C 0 0 2 0 0 0 -3.0587 3.5605 0.8782 H 0 0 0 0 0 0 -2.7020 1.8088 -0.3018 C 0 0 1 0 0 0 -2.1564 1.5212 -1.2009 H 0 0 0 0 0 0 -2.1380 1.0531 0.9095 C 0 0 0 0 0 0 -4.0769 1.6665 -0.6046 O 0 0 0 0 0 0 -4.5578 2.7627 -1.1962 C 0 0 0 0 0 0 -5.6905 2.9519 -1.6369 O 0 0 0 0 0 0 -3.4875 3.8567 -1.1932 C 0 0 1 0 0 0 -2.9601 3.8156 -2.1472 H 0 0 0 0 0 0 -4.0685 5.2681 -0.9400 C 0 0 0 0 0 0 -5.7922 6.9185 -1.6705 C 0 0 0 0 0 0 -6.8089 7.2499 -2.7740 C 0 0 0 0 0 0 -7.6006 8.5394 -2.4946 C 0 0 0 0 0 0 -8.5223 8.8271 -3.5743 N 0 0 0 0 0 0 -9.7350 8.1968 -3.8297 C 0 0 0 0 0 0 -10.2571 8.7878 -4.9583 C 0 0 0 0 0 0 -9.3850 9.7750 -5.4065 N 0 0 0 0 0 0 -8.3892 9.7542 -4.5348 C 0 0 0 0 0 0 0.1216 -0.2762 -0.0254 H 0 0 0 0 0 0 1.2761 1.0327 0.1054 H 0 0 0 0 0 0 -0.0617 1.1745 -0.9924 H 0 0 0 0 0 0 -0.8491 1.1555 3.2832 H 0 0 0 0 0 0 -0.2331 -0.2533 2.4716 H 0 0 0 0 0 0 1.4920 0.8928 3.8795 H 0 0 0 0 0 0 1.9851 0.7830 2.2200 H 0 0 0 0 0 0 0.8987 3.2495 3.6520 H 0 0 0 0 0 0 2.5043 3.0349 2.9972 H 0 0 0 0 0 0 2.7491 4.3854 1.0494 H 0 0 0 0 0 0 1.3963 4.5688 -0.1822 H 0 0 0 0 0 0 -1.0323 4.7999 0.1267 H 0 0 0 0 0 0 -0.5994 3.4720 -0.9359 H 0 0 0 0 0 0 -2.2479 -0.0225 0.7635 H 0 0 0 0 0 0 -2.7253 1.2991 1.7953 H 0 0 0 0 0 0 -4.5494 5.2886 0.0404 H 0 0 0 0 0 0 -3.2609 6.0011 -0.9074 H 0 0 0 0 0 0 -6.3087 6.8166 -0.7138 H 0 0 0 0 0 0 -5.0800 7.7390 -1.5631 H 0 0 0 0 0 0 -6.2973 7.3534 -3.7328 H 0 0 0 0 0 0 -7.5128 6.4233 -2.8905 H 0 0 0 0 0 0 -8.1743 8.4555 -1.5701 H 0 0 0 0 0 0 -6.9295 9.3918 -2.3748 H 0 0 0 0 0 0 -10.1338 7.4045 -3.2135 H 0 0 0 0 0 0 -11.1835 8.5828 -5.4770 H 0 0 0 0 0 0 -7.5413 10.4204 -4.6074 H 0 0 0 0 0 0 -5.0615 5.6673 -1.9701 N 0 3 0 0 0 0 -5.7341 4.9052 -2.0372 H 0 0 0 0 0 0 -4.6038 5.7521 -2.8672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC03858731 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 49.4466 > 6.82734e-05 > 1 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > ZINC03858731-2025 $$$$ ZINC03858731 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.1303 0.7015 0.1144 C 0 0 0 0 0 0 -0.7247 1.4118 1.1979 C 0 0 1 0 0 0 -0.3480 0.8398 2.5898 C 0 0 0 0 0 0 1.0936 1.1815 3.0223 C 0 0 0 0 0 0 1.3930 2.6881 2.9371 C 0 0 0 0 0 0 0.9873 3.2614 1.5897 C 0 0 0 0 0 0 1.8462 3.9584 0.8246 C 0 0 0 0 0 0 -0.4622 2.9563 1.2195 C 0 0 1 0 0 0 -1.0289 3.3590 2.0618 H 0 0 0 0 0 0 -1.0007 3.6938 -0.0365 C 0 0 0 0 0 0 -2.4988 3.3837 -0.1535 C 0 0 2 0 0 0 -2.9782 3.6920 0.7796 H 0 0 0 0 0 0 -2.6989 1.8820 -0.3306 C 0 0 1 0 0 0 -2.1399 1.5277 -1.1971 H 0 0 0 0 0 0 -2.2340 1.1325 0.9257 C 0 0 0 0 0 0 -4.0683 1.8219 -0.6844 O 0 0 0 0 0 0 -4.4501 2.9250 -1.3288 C 0 0 0 0 0 0 -5.5517 3.1768 -1.8193 O 0 0 0 0 0 0 -3.3103 3.9475 -1.3161 C 0 0 1 0 0 0 -2.7510 3.8393 -2.2465 H 0 0 0 0 0 0 -3.8081 5.4025 -1.1320 C 0 0 0 0 0 0 -5.5377 7.0461 -1.9026 C 0 0 0 0 0 0 -6.6544 7.3026 -2.9425 C 0 0 0 0 0 0 -7.5008 8.5586 -2.6271 C 0 0 0 0 0 0 -8.6043 8.7772 -3.5823 N 0 0 0 0 0 0 -9.7071 7.9782 -3.7761 C 0 0 0 0 0 0 -10.4809 8.5927 -4.7295 C 0 0 0 0 0 0 -8.6905 9.8631 -4.3708 C 0 0 0 0 0 0 -0.0358 -0.3765 0.1262 H 0 0 0 0 0 0 1.1989 0.8558 0.2610 H 0 0 0 0 0 0 -0.0828 1.0480 -0.8946 H 0 0 0 0 0 0 -1.0315 1.2303 3.3452 H 0 0 0 0 0 0 -0.4819 -0.2432 2.6039 H 0 0 0 0 0 0 1.2617 0.8339 4.0426 H 0 0 0 0 0 0 1.8088 0.6331 2.4092 H 0 0 0 0 0 0 0.8409 3.2156 3.7160 H 0 0 0 0 0 0 2.4509 2.8703 3.1323 H 0 0 0 0 0 0 2.8617 4.1295 1.1534 H 0 0 0 0 0 0 1.5738 4.3609 -0.1380 H 0 0 0 0 0 0 -0.8451 4.7680 0.0684 H 0 0 0 0 0 0 -0.4651 3.3774 -0.9326 H 0 0 0 0 0 0 -2.4100 0.0620 0.8098 H 0 0 0 0 0 0 -2.8357 1.4464 1.7798 H 0 0 0 0 0 0 -4.2889 5.4893 -0.1552 H 0 0 0 0 0 0 -2.9613 6.0906 -1.1245 H 0 0 0 0 0 0 -5.9849 6.9664 -0.9093 H 0 0 0 0 0 0 -4.8477 7.8918 -1.8699 H 0 0 0 0 0 0 -6.2173 7.4060 -3.9375 H 0 0 0 0 0 0 -7.3114 6.4318 -2.9855 H 0 0 0 0 0 0 -7.9482 8.4789 -1.6342 H 0 0 0 0 0 0 -6.8707 9.4503 -2.6130 H 0 0 0 0 0 0 -9.8787 7.0546 -3.2347 H 0 0 0 0 0 0 -11.4306 8.3041 -5.1684 H 0 0 0 0 0 0 -7.9902 10.6827 -4.4277 H 0 0 0 0 0 0 -4.7754 5.8057 -2.1880 N 0 3 0 0 0 0 -5.4291 5.0262 -2.2594 H 0 0 0 0 0 0 -4.2881 5.8818 -3.0708 H 0 0 0 0 0 0 -9.8266 9.7474 -5.0727 N 0 3 0 0 0 0 -10.1673 10.4265 -5.7496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 58 1 0 0 0 28 54 1 0 0 0 28 58 2 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 55 1 58 1 M END > ZINC03858731 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 128.064 > 9.11396e-05 > 1 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_S_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > ZINC03858731-2026 $$$$ ZINC03858938 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.3284 1.0465 2.8043 C 0 0 0 0 0 0 -2.9384 1.3997 2.3090 C 0 0 0 0 0 0 -2.3280 0.6021 1.3189 C 0 0 0 0 0 0 -1.0351 0.9189 0.8656 C 0 0 0 0 0 0 -0.3309 2.0055 1.4157 C 0 0 0 0 0 0 -0.9371 2.7980 2.4101 C 0 0 0 0 0 0 -2.2493 2.5049 2.8617 C 0 0 0 0 0 0 -2.9077 3.2449 3.8185 O 0 0 0 0 0 0 -2.1579 4.1781 4.5844 C 0 0 0 0 0 0 -0.2950 -0.0477 -0.4482 S 0 0 0 0 0 0 -0.8759 -1.3956 -0.4250 O 0 0 0 0 0 0 1.1573 0.1656 -0.4252 O 0 0 0 0 0 0 -0.8835 0.7215 -1.8883 N 0 0 0 0 0 0 -2.2569 0.4645 -2.3529 C 0 0 0 0 0 0 -3.1772 1.6552 -2.0274 C 0 0 0 0 0 0 -1.2534 3.1652 -1.9804 C 0 0 0 0 0 0 -0.3051 2.0023 -2.3240 C 0 0 0 0 0 0 -3.5088 4.0960 -2.3241 C 0 0 0 0 0 0 -4.7426 4.0271 -3.2123 C 0 0 0 0 0 0 -5.9699 3.5994 -2.8579 C 0 0 0 0 0 0 -6.3887 3.1363 -1.5290 C 0 0 0 0 0 0 -7.0034 1.8724 -1.4080 C 0 0 0 0 0 0 -7.4048 1.3922 -0.1466 C 0 0 0 0 0 0 -7.2034 2.1789 1.0027 C 0 0 0 0 0 0 -6.6039 3.4472 0.8889 C 0 0 0 0 0 0 -6.2024 3.9262 -0.3729 C 0 0 0 0 0 0 -4.2641 0.5647 3.7805 H 0 0 0 0 0 0 -4.9405 1.9421 2.9119 H 0 0 0 0 0 0 -4.8405 0.3685 2.1213 H 0 0 0 0 0 0 -2.8396 -0.2561 0.9064 H 0 0 0 0 0 0 0.6729 2.2221 1.0786 H 0 0 0 0 0 0 -0.3729 3.6239 2.8172 H 0 0 0 0 0 0 -1.2987 3.7059 5.0632 H 0 0 0 0 0 0 -1.8171 5.0139 3.9724 H 0 0 0 0 0 0 -2.7902 4.5856 5.3733 H 0 0 0 0 0 0 -2.2331 0.2774 -3.4277 H 0 0 0 0 0 0 -2.6450 -0.4512 -1.9023 H 0 0 0 0 0 0 -3.3477 1.7309 -0.9529 H 0 0 0 0 0 0 -4.1525 1.4623 -2.4751 H 0 0 0 0 0 0 -1.3182 3.2999 -0.8996 H 0 0 0 0 0 0 -0.8367 4.0907 -2.3820 H 0 0 0 0 0 0 0.6711 2.1540 -1.8588 H 0 0 0 0 0 0 -0.1179 1.9563 -3.3980 H 0 0 0 0 0 0 -3.7644 4.1606 -1.2675 H 0 0 0 0 0 0 -2.9932 5.0270 -2.5666 H 0 0 0 0 0 0 -4.6032 4.3479 -4.2365 H 0 0 0 0 0 0 -6.7498 3.6030 -3.6089 H 0 0 0 0 0 0 -7.1786 1.2623 -2.2831 H 0 0 0 0 0 0 -7.8822 0.4258 -0.0604 H 0 0 0 0 0 0 -7.5246 1.8165 1.9698 H 0 0 0 0 0 0 -6.4693 4.0586 1.7706 H 0 0 0 0 0 0 -5.7774 4.9170 -0.4444 H 0 0 0 0 0 0 -2.6104 2.9332 -2.5421 N 0 3 0 0 0 0 -2.4940 2.8211 -3.5391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 53 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03858938 > 15.5187 > 0.000108095 > 1 > ZINC03858938-2027 $$$$ ZINC03858939 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.7026 1.4952 3.2585 C 0 0 0 0 0 0 -0.5546 1.8307 2.4715 C 0 0 0 0 0 0 -1.1239 0.8188 1.6778 C 0 0 0 0 0 0 -2.2921 1.0695 0.9448 C 0 0 0 0 0 0 -2.8987 2.3397 0.9738 C 0 0 0 0 0 0 -2.3495 3.3746 1.7868 C 0 0 0 0 0 0 -1.1720 3.1080 2.5466 C 0 0 0 0 0 0 -0.5944 4.1822 3.4665 C 0 0 0 0 0 0 -3.0310 4.7392 1.8850 C 0 0 0 0 0 0 -4.3582 2.5199 -0.0920 S 0 0 0 0 0 0 -4.9432 1.1884 -0.2952 O 0 0 0 0 0 0 -5.1954 3.6414 0.3507 O 0 0 0 0 0 0 -3.6904 2.9744 -1.6316 N 0 0 0 0 0 0 -3.3371 4.3739 -1.9073 C 0 0 0 0 0 0 -1.8204 4.5790 -1.7579 C 0 0 0 0 0 0 -1.4277 2.2237 -2.3008 C 0 0 0 0 0 0 -2.9460 1.9861 -2.4281 C 0 0 0 0 0 0 0.4007 3.8500 -2.5874 C 0 0 0 0 0 0 0.7927 5.1454 -3.2831 C 0 0 0 0 0 0 1.0621 6.3270 -2.6951 C 0 0 0 0 0 0 1.0644 6.6086 -1.2542 C 0 0 0 0 0 0 0.2715 7.6666 -0.7625 C 0 0 0 0 0 0 0.2424 7.9553 0.6155 C 0 0 0 0 0 0 1.0169 7.1943 1.5107 C 0 0 0 0 0 0 1.8224 6.1466 1.0263 C 0 0 0 0 0 0 1.8489 5.8571 -0.3516 C 0 0 0 0 0 0 0.5038 1.5346 4.3303 H 0 0 0 0 0 0 1.0642 0.4917 3.0317 H 0 0 0 0 0 0 1.5066 2.1934 3.0245 H 0 0 0 0 0 0 -0.6790 -0.1663 1.6442 H 0 0 0 0 0 0 -2.7297 0.2761 0.3562 H 0 0 0 0 0 0 -1.3579 4.5324 4.1622 H 0 0 0 0 0 0 0.2401 3.8470 4.0782 H 0 0 0 0 0 0 -0.2421 5.0317 2.8837 H 0 0 0 0 0 0 -3.2639 5.1410 0.9036 H 0 0 0 0 0 0 -2.4383 5.5057 2.3785 H 0 0 0 0 0 0 -3.9636 4.6459 2.4435 H 0 0 0 0 0 0 -3.6609 4.6238 -2.9189 H 0 0 0 0 0 0 -3.8948 5.0450 -1.2530 H 0 0 0 0 0 0 -1.5133 4.4571 -0.7181 H 0 0 0 0 0 0 -1.5887 5.6098 -2.0267 H 0 0 0 0 0 0 -1.0822 1.9837 -1.2950 H 0 0 0 0 0 0 -0.9059 1.5412 -2.9739 H 0 0 0 0 0 0 -3.2055 0.9740 -2.1111 H 0 0 0 0 0 0 -3.2652 2.0617 -3.4688 H 0 0 0 0 0 0 0.7431 3.8177 -1.5540 H 0 0 0 0 0 0 0.9210 3.0405 -3.1026 H 0 0 0 0 0 0 0.8463 5.1019 -4.3632 H 0 0 0 0 0 0 1.3217 7.1667 -3.3274 H 0 0 0 0 0 0 -0.3167 8.2708 -1.4391 H 0 0 0 0 0 0 -0.3615 8.7722 0.9860 H 0 0 0 0 0 0 1.0070 7.4270 2.5668 H 0 0 0 0 0 0 2.4345 5.5779 1.7126 H 0 0 0 0 0 0 2.4997 5.0721 -0.7092 H 0 0 0 0 0 0 -1.0679 3.6299 -2.6258 N 0 3 0 0 0 0 -1.3762 3.7934 -3.5735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 55 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03858939 > 25.791 > 5.73279e-05 > 1 > ZINC03858939-2028 $$$$ ZINC03858963 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.2157 -7.7011 -0.5193 C 0 0 0 0 0 0 -5.4508 -6.6749 -0.4226 C 0 0 0 0 0 0 -3.5940 -5.4742 -1.5344 C 0 0 0 0 0 0 -2.5626 -5.4272 -2.5849 N 0 0 0 0 0 0 -1.4180 -4.7202 -2.4766 C 0 0 0 0 0 0 -1.1340 -4.1504 -1.4274 O 0 0 0 0 0 0 -0.6110 -4.7700 -3.7089 C 0 0 0 0 0 0 0.5784 -4.1785 -3.9626 C 0 0 0 0 0 0 1.3799 -3.2242 -3.1749 C 0 0 0 0 0 0 0.9518 -2.2820 -2.2780 C 0 0 0 0 0 0 2.0511 -1.5958 -1.7667 N 0 0 0 0 0 0 3.2134 -2.1229 -2.3188 C 0 0 0 0 0 0 2.8096 -3.1539 -3.2197 C 0 0 0 0 0 0 3.8256 -3.8484 -3.9188 C 0 0 0 0 0 0 5.1864 -3.5331 -3.7290 C 0 0 0 0 0 0 5.5611 -2.5142 -2.8332 C 0 0 0 0 0 0 4.5720 -1.8071 -2.1252 C 0 0 0 0 0 0 2.0087 -0.5257 -0.7784 C 0 0 0 0 0 0 0.6566 0.1671 -0.7107 C 0 0 0 0 0 0 -0.2312 -0.1068 0.3513 C 0 0 0 0 0 0 -1.4842 0.5342 0.4084 C 0 0 0 0 0 0 -1.8547 1.4487 -0.5967 C 0 0 0 0 0 0 -0.9720 1.7220 -1.6595 C 0 0 0 0 0 0 0.2817 1.0828 -1.7163 C 0 0 0 0 0 0 -1.4239 -5.8172 -4.8731 S 0 0 0 0 0 0 -2.7111 -6.0571 -3.7459 C 0 0 0 0 0 0 -3.6758 -6.7873 -3.9762 O 0 0 0 0 0 0 -2.8941 -7.2994 0.4433 H 0 0 0 0 0 0 -3.6553 -8.6848 -0.3463 H 0 0 0 0 0 0 -2.3276 -7.8466 -1.1359 H 0 0 0 0 0 0 -6.1848 -6.0850 -0.9743 H 0 0 0 0 0 0 -5.8934 -7.6561 -0.2430 H 0 0 0 0 0 0 -5.2881 -6.1953 0.5444 H 0 0 0 0 0 0 -3.2473 -5.0097 -0.6085 H 0 0 0 0 0 0 -4.3975 -4.8243 -1.8877 H 0 0 0 0 0 0 1.0021 -4.3742 -4.9376 H 0 0 0 0 0 0 -0.0474 -2.0159 -1.9637 H 0 0 0 0 0 0 3.5563 -4.6327 -4.6090 H 0 0 0 0 0 0 5.9489 -4.0738 -4.2735 H 0 0 0 0 0 0 6.6066 -2.2753 -2.6915 H 0 0 0 0 0 0 4.8589 -1.0247 -1.4393 H 0 0 0 0 0 0 2.7713 0.2142 -1.0259 H 0 0 0 0 0 0 2.2744 -0.9420 0.1940 H 0 0 0 0 0 0 0.0481 -0.8053 1.1270 H 0 0 0 0 0 0 -2.1579 0.3319 1.2284 H 0 0 0 0 0 0 -2.8119 1.9478 -0.5490 H 0 0 0 0 0 0 -1.2528 2.4280 -2.4280 H 0 0 0 0 0 0 0.9567 1.2961 -2.5332 H 0 0 0 0 0 0 -4.1847 -6.7964 -1.1840 N 0 3 0 0 0 0 -4.4275 -7.2239 -2.0749 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 49 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 49 1 0 0 0 4 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03858963 > 26.7622 > 0.000109078 > 1 > ZINC03858963-2029 $$$$ ZINC03858980 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -9.2861 7.2779 0.1923 C 0 0 0 0 0 0 -8.0196 6.4881 -0.1552 C 0 0 1 0 0 0 -7.2748 6.6509 0.6265 H 0 0 0 0 0 0 -8.2850 4.9820 -0.3432 C 0 0 0 0 0 0 -7.5632 3.2737 -1.9845 C 0 0 0 0 0 0 -5.9958 4.0207 -0.2074 C 0 0 0 0 0 0 -4.6630 4.0772 -0.9695 C 0 0 0 0 0 0 -3.4823 3.7015 -0.0891 C 0 0 0 0 0 0 -2.7243 2.5871 -0.1941 C 0 0 0 0 0 0 -1.5935 2.3770 0.7348 C 0 0 0 0 0 0 -1.8366 2.6134 2.1105 C 0 0 0 0 0 0 -0.8215 2.4730 3.0718 C 0 0 0 0 0 0 0.4662 2.0912 2.6700 C 0 0 0 0 0 0 0.7265 1.8475 1.3112 C 0 0 0 0 0 0 -0.2795 1.9828 0.3267 C 0 0 0 0 0 0 0.1756 1.6400 -1.1014 C 0 0 0 0 0 0 -0.8405 2.2654 -2.4710 S 0 0 0 0 0 0 -2.2994 1.3127 -2.2780 C 0 0 0 0 0 0 -3.0947 1.5226 -1.1380 C 0 0 0 0 0 0 -4.2370 0.7187 -0.9326 C 0 0 0 0 0 0 -4.5888 -0.2656 -1.8785 C 0 0 0 0 0 0 -3.7999 -0.4495 -3.0319 C 0 0 0 0 0 0 -2.6499 0.3393 -3.2320 C 0 0 0 0 0 0 -7.4910 6.9598 -1.3818 O 0 0 0 0 0 0 -9.7273 6.9235 1.1252 H 0 0 0 0 0 0 -9.0718 8.3397 0.3232 H 0 0 0 0 0 0 -10.0471 7.1896 -0.5848 H 0 0 0 0 0 0 -9.1974 4.8682 -0.9322 H 0 0 0 0 0 0 -8.4690 4.4793 0.6083 H 0 0 0 0 0 0 -7.9567 2.4250 -1.4229 H 0 0 0 0 0 0 -8.3376 3.6109 -2.6755 H 0 0 0 0 0 0 -6.7323 2.9165 -2.5933 H 0 0 0 0 0 0 -6.1485 3.0321 0.2296 H 0 0 0 0 0 0 -5.9326 4.7154 0.6315 H 0 0 0 0 0 0 -4.4827 5.0861 -1.3440 H 0 0 0 0 0 0 -4.6836 3.4371 -1.8504 H 0 0 0 0 0 0 -3.2063 4.4441 0.6474 H 0 0 0 0 0 0 -2.8205 2.9011 2.4487 H 0 0 0 0 0 0 -1.0289 2.6560 4.1165 H 0 0 0 0 0 0 1.2536 1.9790 3.4023 H 0 0 0 0 0 0 1.7237 1.5440 1.0245 H 0 0 0 0 0 0 0.2455 0.5554 -1.1918 H 0 0 0 0 0 0 1.1837 2.0286 -1.2512 H 0 0 0 0 0 0 -4.8341 0.8470 -0.0426 H 0 0 0 0 0 0 -5.4553 -0.8913 -1.7163 H 0 0 0 0 0 0 -4.0630 -1.2089 -3.7550 H 0 0 0 0 0 0 -2.0298 0.1870 -4.1040 H 0 0 0 0 0 0 -7.4343 7.9108 -1.3553 H 0 0 0 0 0 0 -7.1489 4.3721 -1.0762 N 0 3 2 0 0 0 -6.8685 5.1670 -1.6504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 49 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03858980 > 2_S_24_4_1_3 > 49_R_4_6_5_50 > 45.5023 > 5.70181e-05 > 1 > 2_S_24_4_1_3 > 49_R_4_6_5_50 > 2_S_24_4_1_3 > 49_R_4_6_5_50 > ZINC03858980-2030 $$$$ ZINC03859044 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.9635 -4.1508 -4.5164 C 0 0 0 0 0 0 6.7662 -5.1568 -2.2769 C 0 0 0 0 0 0 5.9206 -6.0727 -1.3800 C 0 0 0 0 0 0 4.5671 -5.5151 -1.2911 N 0 0 0 0 0 0 3.9050 -5.5080 -2.6065 C 0 0 0 0 0 0 4.7263 -4.6965 -3.6341 C 0 0 0 0 0 0 4.1686 -4.8624 -0.1644 C 0 0 0 0 0 0 4.9007 -4.7739 0.8176 O 0 0 0 0 0 0 2.8690 -4.1897 -0.2145 C 0 0 0 0 0 0 1.6907 -4.8591 -0.2634 C 0 0 0 0 0 0 1.3165 -6.2484 -0.2736 C 0 0 0 0 0 0 0.1176 -6.7378 -0.7283 C 0 0 0 0 0 0 0.0170 -8.1571 -0.6374 C 0 0 0 0 0 0 1.1438 -8.7373 -0.1187 C 0 0 0 0 0 0 2.3540 -7.5499 0.2731 S 0 0 0 0 0 0 2.8412 -2.7873 -0.1353 N 0 0 0 0 0 0 3.7179 -1.9253 -0.6842 C 0 0 0 0 0 0 4.6502 -2.2581 -1.4221 O 0 0 0 0 0 0 3.5058 -0.4846 -0.3240 C 0 0 0 0 0 0 4.6195 0.3660 -0.1620 C 0 0 0 0 0 0 4.4385 1.7249 0.1594 C 0 0 0 0 0 0 3.1474 2.2644 0.3154 C 0 0 0 0 0 0 2.0274 1.4155 0.1373 C 0 0 0 0 0 0 2.2058 0.0547 -0.1838 C 0 0 0 0 0 0 3.0668 3.6027 0.6291 O 0 0 0 0 0 0 1.7804 4.1734 0.8202 C 0 0 0 0 0 0 8.0032 -4.4767 -4.5761 H 0 0 0 0 0 0 6.5616 -4.1451 -5.5309 H 0 0 0 0 0 0 6.9535 -3.1242 -4.1442 H 0 0 0 0 0 0 6.8388 -4.1658 -1.8216 H 0 0 0 0 0 0 7.7835 -5.5459 -2.3450 H 0 0 0 0 0 0 6.4032 -6.1875 -0.4068 H 0 0 0 0 0 0 5.8702 -7.0828 -1.7894 H 0 0 0 0 0 0 3.8044 -6.5427 -2.9381 H 0 0 0 0 0 0 2.8871 -5.1220 -2.5889 H 0 0 0 0 0 0 4.6126 -3.6322 -3.4354 H 0 0 0 0 0 0 4.3143 -4.8534 -4.6324 H 0 0 0 0 0 0 0.8140 -4.2268 -0.2762 H 0 0 0 0 0 0 -0.6921 -6.1358 -1.1160 H 0 0 0 0 0 0 -0.8696 -8.6941 -0.9458 H 0 0 0 0 0 0 1.3302 -9.7859 0.0723 H 0 0 0 0 0 0 2.1181 -2.3822 0.4380 H 0 0 0 0 0 0 5.6215 -0.0226 -0.2779 H 0 0 0 0 0 0 5.2990 2.3658 0.2888 H 0 0 0 0 0 0 1.0195 1.7892 0.2369 H 0 0 0 0 0 0 1.3296 -0.5592 -0.3317 H 0 0 0 0 0 0 1.1798 4.1161 -0.0885 H 0 0 0 0 0 0 1.2465 3.6893 1.6390 H 0 0 0 0 0 0 1.8893 5.2273 1.0764 H 0 0 0 0 0 0 6.1747 -5.0455 -3.6367 N 0 3 0 0 0 0 6.2368 -5.9716 -4.0368 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03859044 > 48.8507 > 7.82715e-05 > 1 > ZINC03859044-2031 $$$$ ZINC03859347 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.5580 15.7470 2.7518 C 0 0 0 0 0 0 -5.7927 14.4241 2.6045 C 0 0 0 0 0 0 -6.3454 13.3408 3.5456 C 0 0 0 0 0 0 -5.6040 12.0047 3.3622 C 0 0 0 0 0 0 -5.0943 12.5602 1.0213 C 0 0 0 0 0 0 -5.8246 13.9082 1.1561 C 0 0 0 0 0 0 -5.0557 10.1938 1.7788 C 0 0 0 0 0 0 -5.5256 9.4562 0.5087 C 0 0 0 0 0 0 -4.8283 8.1404 0.3684 C 0 0 0 0 0 0 -3.5158 8.1024 0.1749 N 0 0 0 0 0 0 -3.2618 6.7440 0.0964 C 0 0 0 0 0 0 -2.0511 6.0503 -0.0968 C 0 0 0 0 0 0 -2.0216 4.6329 -0.1321 C 0 0 0 0 0 0 -3.2292 3.9115 0.0088 C 0 0 0 0 0 0 -4.4515 4.5849 0.2039 C 0 0 0 0 0 0 -4.4606 5.9903 0.2504 C 0 0 0 0 0 0 -5.4609 6.9444 0.4310 N 0 0 0 0 0 0 -6.8771 6.6866 0.6327 C 0 0 0 0 0 0 -0.8337 3.8758 -0.3293 N 0 0 0 0 0 0 0.4559 4.2420 -0.2317 C 0 0 0 0 0 0 0.8513 5.3695 0.0642 O 0 0 0 0 0 0 1.4172 3.1552 -0.5021 C 0 0 0 0 0 0 2.7854 3.1558 -0.4981 C 0 0 0 0 0 0 3.1960 1.8338 -0.8287 C 0 0 0 0 0 0 2.0472 1.1179 -1.0112 C 0 0 0 0 0 0 0.9536 1.9066 -0.8157 O 0 0 0 0 0 0 -6.5054 16.1235 3.7746 H 0 0 0 0 0 0 -6.1413 16.5200 2.1041 H 0 0 0 0 0 0 -7.6129 15.6380 2.4960 H 0 0 0 0 0 0 -4.7528 14.6175 2.8769 H 0 0 0 0 0 0 -7.4140 13.2026 3.3707 H 0 0 0 0 0 0 -6.2517 13.6703 4.5825 H 0 0 0 0 0 0 -6.0515 11.2588 4.0218 H 0 0 0 0 0 0 -4.5622 12.1107 3.6726 H 0 0 0 0 0 0 -4.0300 12.6936 1.2273 H 0 0 0 0 0 0 -5.1677 12.2271 -0.0141 H 0 0 0 0 0 0 -6.8573 13.8094 0.8163 H 0 0 0 0 0 0 -5.3604 14.6416 0.4934 H 0 0 0 0 0 0 -5.3054 9.5643 2.6350 H 0 0 0 0 0 0 -3.9672 10.2854 1.7831 H 0 0 0 0 0 0 -5.3022 10.0294 -0.3909 H 0 0 0 0 0 0 -6.6055 9.3131 0.5221 H 0 0 0 0 0 0 -1.1523 6.6354 -0.2165 H 0 0 0 0 0 0 -3.2273 2.8297 -0.0241 H 0 0 0 0 0 0 -5.3656 4.0227 0.3154 H 0 0 0 0 0 0 -7.2127 7.1422 1.5644 H 0 0 0 0 0 0 -7.4510 7.0918 -0.2014 H 0 0 0 0 0 0 -7.0654 5.6141 0.6891 H 0 0 0 0 0 0 -0.9430 2.8942 -0.5385 H 0 0 0 0 0 0 3.4065 4.0133 -0.2815 H 0 0 0 0 0 0 4.2041 1.4552 -0.9213 H 0 0 0 0 0 0 1.8392 0.0890 -1.2701 H 0 0 0 0 0 0 -5.6643 11.5417 1.9485 N 0 3 0 0 0 0 -6.6465 11.4558 1.7269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 53 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03859347 > 53.4677 > 9.89799e-05 > 1 > ZINC03859347-2032 $$$$ ZINC03859347 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.2036 15.7202 2.7419 C 0 0 0 0 0 0 -6.3338 14.4551 2.7387 C 0 0 0 0 0 0 -7.0979 13.2407 3.2910 C 0 0 0 0 0 0 -6.2384 11.9654 3.2432 C 0 0 0 0 0 0 -4.9761 12.8373 1.3214 C 0 0 0 0 0 0 -5.8094 14.1312 1.3302 C 0 0 0 0 0 0 -5.0425 10.3769 1.7681 C 0 0 0 0 0 0 -4.9144 9.8206 0.3267 C 0 0 0 0 0 0 -4.2895 8.4515 0.2925 C 0 0 0 0 0 0 -2.8342 6.7478 -0.0559 C 0 0 0 0 0 0 -1.7452 5.9501 -0.3942 C 0 0 0 0 0 0 -1.8359 4.5599 -0.1101 C 0 0 0 0 0 0 -3.0154 4.0287 0.4632 C 0 0 0 0 0 0 -4.1183 4.8473 0.7941 C 0 0 0 0 0 0 -3.9969 6.2080 0.5269 C 0 0 0 0 0 0 -4.8640 7.2894 0.7199 N 0 0 0 0 0 0 -6.1893 7.0126 1.2946 C 0 0 0 0 0 0 -0.7822 3.6478 -0.4018 N 0 0 0 0 0 0 0.5255 3.8950 -0.5839 C 0 0 0 0 0 0 1.0230 5.0196 -0.5476 O 0 0 0 0 0 0 1.3465 2.6968 -0.8328 C 0 0 0 0 0 0 2.6882 2.5646 -1.0631 C 0 0 0 0 0 0 2.9355 1.1741 -1.2370 C 0 0 0 0 0 0 1.7259 0.5550 -1.1000 C 0 0 0 0 0 0 0.7449 1.4685 -0.8522 O 0 0 0 0 0 0 -7.5479 15.9627 3.7487 H 0 0 0 0 0 0 -6.6474 16.5858 2.3783 H 0 0 0 0 0 0 -8.0874 15.6105 2.1116 H 0 0 0 0 0 0 -5.4781 14.6486 3.3895 H 0 0 0 0 0 0 -8.0221 13.0928 2.7289 H 0 0 0 0 0 0 -7.4042 13.4366 4.3210 H 0 0 0 0 0 0 -6.8342 11.1286 3.6128 H 0 0 0 0 0 0 -5.3879 12.0661 3.9210 H 0 0 0 0 0 0 -4.0688 12.9800 1.9124 H 0 0 0 0 0 0 -4.6550 12.6435 0.2980 H 0 0 0 0 0 0 -6.6442 14.0457 0.6319 H 0 0 0 0 0 0 -5.2002 14.9614 0.9661 H 0 0 0 0 0 0 -5.5865 9.6428 2.3651 H 0 0 0 0 0 0 -4.0567 10.4630 2.2295 H 0 0 0 0 0 0 -4.3189 10.4857 -0.2988 H 0 0 0 0 0 0 -5.8970 9.7554 -0.1436 H 0 0 0 0 0 0 -0.8598 6.3727 -0.8505 H 0 0 0 0 0 0 -3.0841 2.9664 0.6698 H 0 0 0 0 0 0 -5.0092 4.4225 1.2366 H 0 0 0 0 0 0 -6.0808 6.7125 2.3385 H 0 0 0 0 0 0 -6.8226 7.8974 1.2362 H 0 0 0 0 0 0 -6.6739 6.2109 0.7337 H 0 0 0 0 0 0 -0.9889 2.6575 -0.4240 H 0 0 0 0 0 0 3.4024 3.3754 -1.1008 H 0 0 0 0 0 0 3.8803 0.6872 -1.4375 H 0 0 0 0 0 0 1.4067 -0.4776 -1.1477 H 0 0 0 0 0 0 -5.7570 11.6866 1.8599 N 0 3 0 0 0 0 -6.5977 11.6203 1.3005 H 0 0 0 0 0 0 -3.0521 8.1247 -0.1865 N 0 3 0 0 0 0 -2.3983 8.7803 -0.5983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 52 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 16 1 0 0 0 9 54 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 10 54 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03859347 > 125.174 > 8.3204e-05 > 1 > ZINC03859347-2033 $$$$ ZINC03859391 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.4767 6.7398 3.0973 C 0 0 0 0 0 0 -7.7288 6.5426 2.2253 C 0 0 0 0 0 0 -8.5915 7.8151 2.2268 C 0 0 0 0 0 0 -7.3863 6.1067 0.7820 C 0 0 0 0 0 0 -6.8947 4.6659 0.6780 C 0 0 0 0 0 0 -7.7877 3.5638 0.5995 C 0 0 0 0 0 0 -7.2577 2.2516 0.5667 C 0 0 0 0 0 0 -5.8535 2.0684 0.5728 C 0 0 0 0 0 0 -4.8986 0.9887 0.5279 C 0 0 0 0 0 0 -3.6417 1.5698 0.5683 C 0 0 0 0 0 0 -3.7528 2.9372 0.6531 O 0 0 0 0 0 0 -5.0908 3.2609 0.6453 C 0 0 0 0 0 0 -5.5504 4.5396 0.7042 N 0 0 0 0 0 0 -2.2965 0.9659 0.5728 C 0 0 0 0 0 0 -2.1345 -0.1837 0.9898 O 0 0 0 0 0 0 -1.1379 1.7745 0.0818 C 0 0 0 0 0 0 0.1432 1.5396 0.6335 C 0 0 0 0 0 0 1.2628 2.2685 0.1864 C 0 0 0 0 0 0 1.1149 3.2355 -0.8253 C 0 0 0 0 0 0 -0.1513 3.4682 -1.3938 C 0 0 0 0 0 0 -1.2708 2.7386 -0.9473 C 0 0 0 0 0 0 -5.2600 -0.3751 0.4459 N 0 0 0 0 0 0 -8.1857 1.0495 0.5208 C 0 0 0 0 0 0 -9.6506 1.3771 0.8802 C 0 0 0 0 0 0 -10.0202 2.5845 0.2248 O 0 0 0 0 0 0 -9.3005 3.7549 0.5941 C 0 0 0 0 0 0 -10.5937 0.3134 0.2974 C 0 0 0 0 0 0 -9.8696 1.4763 2.4043 C 0 0 0 0 0 0 -5.8214 7.5081 2.6855 H 0 0 0 0 0 0 -6.7431 7.0377 4.1117 H 0 0 0 0 0 0 -5.8964 5.8198 3.1731 H 0 0 0 0 0 0 -8.3293 5.7549 2.6814 H 0 0 0 0 0 0 -9.5160 7.6682 1.6673 H 0 0 0 0 0 0 -8.8686 8.1025 3.2416 H 0 0 0 0 0 0 -8.0607 8.6553 1.7777 H 0 0 0 0 0 0 -6.6286 6.7752 0.3695 H 0 0 0 0 0 0 -8.2482 6.2377 0.1303 H 0 0 0 0 0 0 0.2705 0.7951 1.4077 H 0 0 0 0 0 0 2.2356 2.0836 0.6189 H 0 0 0 0 0 0 1.9733 3.7948 -1.1688 H 0 0 0 0 0 0 -0.2643 4.2057 -2.1755 H 0 0 0 0 0 0 -2.2301 2.9262 -1.4081 H 0 0 0 0 0 0 -4.5562 -1.0994 0.5513 H 0 0 0 0 0 0 -6.2180 -0.6895 0.5025 H 0 0 0 0 0 0 -8.1301 0.6578 -0.4956 H 0 0 0 0 0 0 -7.8118 0.2654 1.1788 H 0 0 0 0 0 0 -9.5788 4.5253 -0.1235 H 0 0 0 0 0 0 -9.6312 4.1009 1.5733 H 0 0 0 0 0 0 -10.3834 -0.6748 0.7071 H 0 0 0 0 0 0 -11.6354 0.5497 0.5168 H 0 0 0 0 0 0 -10.4982 0.2513 -0.7872 H 0 0 0 0 0 0 -9.1875 2.1871 2.8710 H 0 0 0 0 0 0 -10.8873 1.7919 2.6353 H 0 0 0 0 0 0 -9.7049 0.5135 2.8884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC03859391 > 67.0377 > 5.62165e-05 > 1 > ZINC03859391-2034 $$$$ ZINC03859680 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.4983 6.6919 1.9929 C 0 0 0 0 0 0 -6.8591 7.3383 0.9183 C 0 0 0 0 0 0 -6.8295 6.7314 -0.3522 C 0 0 0 0 0 0 -7.4312 5.4697 -0.5549 C 0 0 0 0 0 0 -8.0883 4.8383 0.5218 C 0 0 0 0 0 0 -8.1176 5.4439 1.7929 C 0 0 0 0 0 0 -7.3996 4.8019 -1.8617 C 0 0 0 0 0 0 -6.3029 4.5138 -2.5890 C 0 0 0 0 0 0 -4.8560 4.7867 -2.2032 C 0 0 0 0 0 0 -2.7130 3.6941 -1.6600 C 0 0 0 0 0 0 -2.0541 2.3657 -1.2578 C 0 0 0 0 0 0 -2.5788 1.8738 0.0288 N 0 0 0 0 0 0 -4.0511 1.8243 0.0961 C 0 0 0 0 0 0 -4.6780 3.1601 -0.3361 C 0 0 0 0 0 0 -1.7769 0.4684 0.6229 S 0 0 0 0 0 0 -2.3839 -0.6398 -0.1231 O 0 0 0 0 0 0 -0.3393 0.7433 0.5178 O 0 0 0 0 0 0 -2.1859 0.3589 2.3876 C 0 0 0 0 0 0 -2.6724 -0.7174 3.0379 C 0 0 0 0 0 0 -2.8900 -2.0813 2.5387 C 0 0 0 0 0 0 -4.1112 -2.7293 2.8202 C 0 0 0 0 0 0 -4.3438 -4.0429 2.3678 C 0 0 0 0 0 0 -3.3522 -4.7212 1.6343 C 0 0 0 0 0 0 -2.1268 -4.0859 1.3588 C 0 0 0 0 0 0 -1.8952 -2.7731 1.8132 C 0 0 0 0 0 0 -7.5321 7.1632 2.9658 H 0 0 0 0 0 0 -6.4076 8.3093 1.0678 H 0 0 0 0 0 0 -6.3627 7.2570 -1.1728 H 0 0 0 0 0 0 -8.5795 3.8856 0.3810 H 0 0 0 0 0 0 -8.6272 4.9588 2.6139 H 0 0 0 0 0 0 -8.3683 4.5390 -2.2675 H 0 0 0 0 0 0 -6.4514 4.0276 -3.5445 H 0 0 0 0 0 0 -4.7680 5.5872 -1.4702 H 0 0 0 0 0 0 -4.3484 5.1426 -3.1015 H 0 0 0 0 0 0 -2.4152 4.4842 -0.9671 H 0 0 0 0 0 0 -2.3461 3.9882 -2.6452 H 0 0 0 0 0 0 -0.9738 2.5062 -1.1786 H 0 0 0 0 0 0 -2.2038 1.5987 -2.0211 H 0 0 0 0 0 0 -4.4119 1.0056 -0.5308 H 0 0 0 0 0 0 -4.3605 1.5828 1.1147 H 0 0 0 0 0 0 -4.4509 3.9381 0.3960 H 0 0 0 0 0 0 -5.7624 3.0462 -0.3382 H 0 0 0 0 0 0 -2.0220 1.2890 2.9089 H 0 0 0 0 0 0 -2.8968 -0.5896 4.0867 H 0 0 0 0 0 0 -4.8780 -2.2232 3.3883 H 0 0 0 0 0 0 -5.2810 -4.5339 2.5877 H 0 0 0 0 0 0 -3.5278 -5.7303 1.2892 H 0 0 0 0 0 0 -1.3613 -4.6069 0.8019 H 0 0 0 0 0 0 -0.9455 -2.3035 1.6013 H 0 0 0 0 0 0 -4.1910 3.5653 -1.6815 N 0 3 0 0 0 0 -4.4055 2.8083 -2.3150 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03859680 > 13.0757 > 5.53897e-05 > 1 > ZINC03859680-2035 $$$$ ZINC03859705 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.3233 5.4977 6.8955 C 0 0 0 0 0 0 4.9582 4.3005 6.5145 C 0 0 0 0 0 0 6.0996 4.3392 5.6905 C 0 0 0 0 0 0 6.6134 5.5755 5.2416 C 0 0 0 0 0 0 5.9799 6.7715 5.6385 C 0 0 0 0 0 0 4.8348 6.7335 6.4573 C 0 0 0 0 0 0 7.8102 5.6460 4.3958 C 0 0 0 0 0 0 7.9945 5.0340 3.2107 C 0 0 0 0 0 0 6.9883 4.1715 2.4639 C 0 0 0 0 0 0 5.8148 4.0325 0.2957 C 0 0 0 0 0 0 5.1788 4.8316 -0.8546 C 0 0 0 0 0 0 4.1596 5.7448 -0.3207 N 0 0 0 0 0 0 4.7320 6.7018 0.6399 C 0 0 0 0 0 0 5.3922 5.9513 1.8129 C 0 0 0 0 0 0 2.8437 5.5835 -0.6268 C 0 0 0 0 0 0 2.4711 4.7497 -1.4454 O 0 0 0 0 0 0 1.9181 6.4332 0.1007 C 0 0 0 0 0 0 1.5383 6.2176 1.3803 C 0 0 0 0 0 0 1.8232 5.1921 2.3462 C 0 0 0 0 0 0 1.7605 5.3448 3.7078 C 0 0 0 0 0 0 2.1068 4.1602 4.4213 C 0 0 0 0 0 0 2.4434 3.1196 3.5966 C 0 0 0 0 0 0 2.3282 3.5701 1.9198 S 0 0 0 0 0 0 3.4540 5.4697 7.5380 H 0 0 0 0 0 0 4.5767 3.3533 6.8690 H 0 0 0 0 0 0 6.5928 3.4129 5.4334 H 0 0 0 0 0 0 6.3725 7.7289 5.3260 H 0 0 0 0 0 0 4.3571 7.6533 6.7650 H 0 0 0 0 0 0 8.6212 6.2401 4.7975 H 0 0 0 0 0 0 8.9498 5.1728 2.7216 H 0 0 0 0 0 0 6.2074 3.7827 3.1171 H 0 0 0 0 0 0 7.5301 3.3023 2.0868 H 0 0 0 0 0 0 5.0689 3.3685 0.7366 H 0 0 0 0 0 0 6.6036 3.3918 -0.1024 H 0 0 0 0 0 0 4.7850 4.1357 -1.5987 H 0 0 0 0 0 0 5.9338 5.4150 -1.3838 H 0 0 0 0 0 0 5.4759 7.3049 0.1168 H 0 0 0 0 0 0 4.0156 7.4260 1.0280 H 0 0 0 0 0 0 4.6252 5.4696 2.4211 H 0 0 0 0 0 0 5.8849 6.6739 2.4647 H 0 0 0 0 0 0 1.5125 7.2867 -0.4229 H 0 0 0 0 0 0 0.8462 6.9562 1.7604 H 0 0 0 0 0 0 1.4681 6.2524 4.2173 H 0 0 0 0 0 0 2.0839 4.1126 5.5012 H 0 0 0 0 0 0 2.7100 2.1081 3.8726 H 0 0 0 0 0 0 6.3707 4.9281 1.3453 N 0 3 0 0 0 0 7.1196 5.4369 0.8975 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03859705 > 58.5461 > 9.89834e-05 > 1 > ZINC03859705-2036 $$$$ ZINC03859706 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.3832 -3.4988 -0.7968 C 0 0 0 0 0 0 -0.5077 -2.8955 -1.7176 C 0 0 0 0 0 0 0.1448 -1.6925 -1.3857 C 0 0 0 0 0 0 -0.0674 -1.0784 -0.1317 C 0 0 0 0 0 0 -0.9512 -1.6934 0.7871 C 0 0 0 0 0 0 -1.6037 -2.8971 0.4555 C 0 0 0 0 0 0 0.6294 0.1862 0.1586 C 0 0 0 0 0 0 0.4742 0.9500 1.2555 C 0 0 0 0 0 0 1.2190 2.2506 1.4908 C 0 0 0 0 0 0 -0.3707 3.5811 0.1207 C 0 0 0 0 0 0 -1.1835 4.8872 0.0106 C 0 0 0 0 0 0 -0.3426 6.0305 0.3898 N 0 0 0 0 0 0 0.1147 5.9114 1.7779 C 0 0 0 0 0 0 1.0029 4.6635 1.9069 C 0 0 0 0 0 0 0.1680 6.9811 -0.4386 C 0 0 0 0 0 0 0.9521 7.8319 -0.0318 O 0 0 0 0 0 0 -0.2545 6.9023 -1.8255 C 0 0 0 0 0 0 0.2791 6.0551 -2.7343 C 0 0 0 0 0 0 1.3393 5.0855 -2.6933 C 0 0 0 0 0 0 1.4339 3.9791 -3.4989 C 0 0 0 0 0 0 2.5756 3.1733 -3.2147 C 0 0 0 0 0 0 3.3381 3.6725 -2.1916 C 0 0 0 0 0 0 2.6735 5.1530 -1.5607 S 0 0 0 0 0 0 -1.8824 -4.4240 -1.0498 H 0 0 0 0 0 0 -0.3357 -3.3587 -2.6790 H 0 0 0 0 0 0 0.8136 -1.2488 -2.1090 H 0 0 0 0 0 0 -1.1423 -1.2695 1.7600 H 0 0 0 0 0 0 -2.2733 -3.3645 1.1638 H 0 0 0 0 0 0 1.3309 0.5086 -0.5994 H 0 0 0 0 0 0 -0.2134 0.6504 2.0329 H 0 0 0 0 0 0 2.0158 2.3657 0.7523 H 0 0 0 0 0 0 1.7033 2.1863 2.4670 H 0 0 0 0 0 0 0.3755 3.5468 -0.6719 H 0 0 0 0 0 0 -1.0376 2.7366 -0.0593 H 0 0 0 0 0 0 -2.0416 4.8517 0.6838 H 0 0 0 0 0 0 -1.6200 4.9705 -0.9851 H 0 0 0 0 0 0 -0.7512 5.8409 2.4381 H 0 0 0 0 0 0 0.6627 6.7909 2.1239 H 0 0 0 0 0 0 1.3143 4.5434 2.9461 H 0 0 0 0 0 0 1.9161 4.8141 1.3277 H 0 0 0 0 0 0 -1.0441 7.5687 -2.1412 H 0 0 0 0 0 0 -0.1632 6.1359 -3.7178 H 0 0 0 0 0 0 0.7359 3.7241 -4.2845 H 0 0 0 0 0 0 2.8035 2.2790 -3.7789 H 0 0 0 0 0 0 4.2739 3.2881 -1.8068 H 0 0 0 0 0 0 0.3117 3.4278 1.4413 N 0 3 0 0 0 0 -0.4224 3.2579 2.1147 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03859706 > 58.1783 > 9.29078e-05 > 1 > ZINC03859706-2037 $$$$ ZINC03859707 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.1586 -2.3754 -6.3913 C 0 0 0 0 0 0 -0.8283 -2.7199 -6.0868 C 0 0 0 0 0 0 -0.5518 -3.5658 -4.9953 C 0 0 0 0 0 0 -1.6033 -4.0655 -4.1956 C 0 0 0 0 0 0 -2.9352 -3.7345 -4.5210 C 0 0 0 0 0 0 -3.2124 -2.8872 -5.6111 C 0 0 0 0 0 0 -1.3433 -4.9314 -3.0398 C 0 0 0 0 0 0 -0.5608 -4.6366 -1.9839 C 0 0 0 0 0 0 0.1928 -3.3350 -1.7493 C 0 0 0 0 0 0 0.3593 -1.3830 -0.2516 C 0 0 0 0 0 0 -0.3831 -0.4287 0.7081 C 0 0 0 0 0 0 -1.5816 0.1058 0.0441 N 0 0 0 0 0 0 -2.4978 -0.9635 -0.3696 C 0 0 0 0 0 0 -1.7962 -1.9013 -1.3651 C 0 0 0 0 0 0 -1.6879 1.3488 -0.4910 C 0 0 0 0 0 0 -2.4052 1.5541 -1.4675 O 0 0 0 0 0 0 -0.9439 2.3885 0.2036 C 0 0 0 0 0 0 -0.6563 3.5533 -0.4085 C 0 0 0 0 0 0 0.0559 4.6779 0.1134 C 0 0 0 0 0 0 0.2924 5.8678 -0.5257 C 0 0 0 0 0 0 1.0314 6.7897 0.2730 C 0 0 0 0 0 0 1.3460 6.2892 1.5096 C 0 0 0 0 0 0 0.7379 4.6709 1.7228 S 0 0 0 0 0 0 -2.3726 -1.7326 -7.2343 H 0 0 0 0 0 0 -0.0225 -2.3449 -6.7023 H 0 0 0 0 0 0 0.4728 -3.8424 -4.7925 H 0 0 0 0 0 0 -3.7561 -4.1273 -3.9377 H 0 0 0 0 0 0 -4.2348 -2.6361 -5.8575 H 0 0 0 0 0 0 -1.8263 -5.8998 -3.0705 H 0 0 0 0 0 0 -0.4579 -5.3880 -1.2120 H 0 0 0 0 0 0 0.3797 -2.7962 -2.6773 H 0 0 0 0 0 0 1.1741 -3.6001 -1.3516 H 0 0 0 0 0 0 0.7794 -0.8050 -1.0779 H 0 0 0 0 0 0 1.2039 -1.8378 0.2694 H 0 0 0 0 0 0 0.3182 0.3360 1.0418 H 0 0 0 0 0 0 -0.6889 -0.9556 1.6136 H 0 0 0 0 0 0 -2.8189 -1.5157 0.5149 H 0 0 0 0 0 0 -3.4201 -0.5746 -0.8086 H 0 0 0 0 0 0 -1.5888 -1.3618 -2.2923 H 0 0 0 0 0 0 -2.4781 -2.7115 -1.6259 H 0 0 0 0 0 0 -0.6338 2.2479 1.2273 H 0 0 0 0 0 0 -0.9941 3.6837 -1.4288 H 0 0 0 0 0 0 -0.0361 6.1113 -1.5260 H 0 0 0 0 0 0 1.2992 7.7749 -0.0828 H 0 0 0 0 0 0 1.8910 6.7734 2.3083 H 0 0 0 0 0 0 -0.5280 -2.4462 -0.8009 N 0 3 0 0 0 0 -0.7952 -3.0223 -0.0151 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03859707 > 56.0169 > 8.30515e-05 > 1 > ZINC03859707-2038 $$$$ ZINC03859841 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.9082 0.3789 2.5785 C 0 0 0 0 0 0 -2.5916 1.5832 1.8359 N 0 0 0 0 0 0 -3.3865 2.7220 1.7810 C 0 0 0 0 0 0 -2.7688 3.6583 0.9916 C 0 0 0 0 0 0 -1.5324 3.0984 0.5360 C 0 0 0 0 0 0 -1.4428 1.7819 1.0785 C 0 0 0 0 0 0 -0.3405 0.9496 0.8121 C 0 0 0 0 0 0 0.7040 1.4167 -0.0069 C 0 0 0 0 0 0 0.6383 2.7124 -0.5541 C 0 0 0 0 0 0 -0.4689 3.5431 -0.2852 C 0 0 0 0 0 0 -3.2625 4.9938 0.6178 C 0 0 0 0 0 0 -4.5417 5.3424 0.3581 C 0 0 0 0 0 0 -4.8336 6.7455 0.0761 C 0 0 0 0 0 0 -5.3524 7.4823 0.9089 O 0 0 0 0 0 0 -4.5696 7.1706 -1.1897 N 0 0 0 0 0 0 -4.0861 6.3568 -2.3176 C 0 0 0 0 0 0 -5.2074 6.1428 -3.3593 C 0 0 0 0 0 0 -6.2655 8.2601 -2.5584 C 0 0 0 0 0 0 -5.0496 8.4793 -1.6451 C 0 0 0 0 0 0 -7.0934 7.1452 -4.5920 C 0 0 0 0 0 0 -5.5714 4.3888 0.4081 N 0 0 0 0 0 0 -6.7992 4.4360 -0.1360 C 0 0 0 0 0 0 -7.2005 5.3239 -0.8944 O 0 0 0 0 0 0 -7.6504 3.2782 0.1948 C 0 0 0 0 0 0 -8.9463 2.9964 -0.1413 C 0 0 0 0 0 0 -9.2556 1.7388 0.4487 C 0 0 0 0 0 0 -8.1250 1.3407 1.1036 C 0 0 0 0 0 0 -7.1363 2.2664 0.9585 O 0 0 0 0 0 0 -2.9414 -0.4740 1.8995 H 0 0 0 0 0 0 -2.1404 0.2011 3.3326 H 0 0 0 0 0 0 -3.8744 0.4743 3.0746 H 0 0 0 0 0 0 -4.3133 2.7661 2.3360 H 0 0 0 0 0 0 -0.2946 -0.0413 1.2383 H 0 0 0 0 0 0 1.5573 0.7839 -0.2116 H 0 0 0 0 0 0 1.4470 3.0696 -1.1774 H 0 0 0 0 0 0 -0.4998 4.5361 -0.7045 H 0 0 0 0 0 0 -2.4972 5.7589 0.5817 H 0 0 0 0 0 0 -3.2473 6.8818 -2.7774 H 0 0 0 0 0 0 -3.6793 5.3893 -2.0233 H 0 0 0 0 0 0 -5.9229 5.4147 -2.9810 H 0 0 0 0 0 0 -4.7843 5.6945 -4.2599 H 0 0 0 0 0 0 -7.0745 7.8016 -1.9848 H 0 0 0 0 0 0 -6.6406 9.2235 -2.9080 H 0 0 0 0 0 0 -5.3206 9.1471 -0.8241 H 0 0 0 0 0 0 -4.2497 8.9961 -2.1775 H 0 0 0 0 0 0 -7.5468 8.0809 -4.9233 H 0 0 0 0 0 0 -6.8066 6.5847 -5.4831 H 0 0 0 0 0 0 -7.8566 6.5705 -4.0629 H 0 0 0 0 0 0 -5.3645 3.5374 0.9068 H 0 0 0 0 0 0 -9.5916 3.6264 -0.7364 H 0 0 0 0 0 0 -10.1886 1.1941 0.4037 H 0 0 0 0 0 0 -7.8688 0.4709 1.6934 H 0 0 0 0 0 0 -5.9204 7.4006 -3.7230 N 0 3 0 0 0 0 -5.2671 7.9406 -4.2736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 53 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03859841 > 56.8735 > 4.85035e-05 > 1 > ZINC03859841-2039 $$$$ ZINC03859970 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.5154 -0.7103 -1.4427 C 0 0 0 0 0 0 -1.9403 0.5564 -1.8645 N 0 0 0 0 0 0 -2.3018 1.2969 -2.9877 C 0 0 0 0 0 0 -3.2510 1.1169 -4.0071 C 0 0 0 0 0 0 -3.3582 2.0845 -5.0248 C 0 0 0 0 0 0 -2.5170 3.2261 -5.0308 C 0 0 0 0 0 0 -1.5786 3.4001 -3.9863 C 0 0 0 0 0 0 -1.4530 2.4403 -2.9601 C 0 0 0 0 0 0 -0.6111 2.4079 -1.8608 N 0 0 0 0 0 0 -0.9446 1.2616 -1.2779 C 0 0 0 0 0 0 -0.2523 0.8182 -0.0290 C 0 0 0 0 0 0 -0.6639 1.6890 1.1722 C 0 0 0 0 0 0 1.5046 1.5696 2.4149 C 0 0 0 0 0 0 1.8933 1.7676 3.8773 C 0 0 0 0 0 0 0.6886 2.5045 4.4536 C 0 0 0 0 0 0 -0.5075 1.9867 3.6430 C 0 0 0 0 0 0 -2.5891 4.2388 -6.0282 N 0 0 0 0 0 0 -3.1297 4.1940 -7.2614 C 0 0 0 0 0 0 -3.6108 3.1837 -7.7709 O 0 0 0 0 0 0 -3.0503 5.4388 -8.0581 C 0 0 0 0 0 0 -3.1954 5.6264 -9.4089 C 0 0 0 0 0 0 -3.0693 6.9913 -9.8059 C 0 0 0 0 0 0 -2.8383 7.8338 -8.7494 C 0 0 0 0 0 0 -2.7773 6.9644 -7.2392 S 0 0 0 0 0 0 -2.8492 -0.6467 -0.4072 H 0 0 0 0 0 0 -3.3755 -0.9633 -2.0636 H 0 0 0 0 0 0 -1.7751 -1.5050 -1.5420 H 0 0 0 0 0 0 -3.8926 0.2497 -4.0253 H 0 0 0 0 0 0 -4.0979 1.9321 -5.8002 H 0 0 0 0 0 0 -0.9277 4.2592 -3.9616 H 0 0 0 0 0 0 -0.4577 -0.2348 0.1620 H 0 0 0 0 0 0 0.8203 0.8921 -0.2127 H 0 0 0 0 0 0 -0.4863 2.7427 0.9455 H 0 0 0 0 0 0 -1.7404 1.5858 1.3213 H 0 0 0 0 0 0 2.0546 0.7501 1.9490 H 0 0 0 0 0 0 1.7298 2.4807 1.8556 H 0 0 0 0 0 0 2.8260 2.3222 3.9972 H 0 0 0 0 0 0 2.0168 0.8026 4.3726 H 0 0 0 0 0 0 0.8056 3.5785 4.2950 H 0 0 0 0 0 0 0.5729 2.3470 5.5276 H 0 0 0 0 0 0 -1.1858 2.8083 3.4026 H 0 0 0 0 0 0 -1.0779 1.2553 4.2184 H 0 0 0 0 0 0 -2.1533 5.1202 -5.8102 H 0 0 0 0 0 0 -3.3875 4.8287 -10.1125 H 0 0 0 0 0 0 -3.1563 7.2999 -10.8384 H 0 0 0 0 0 0 -2.7097 8.9075 -8.7657 H 0 0 0 0 0 0 0.0418 1.3269 2.4293 N 0 3 0 0 0 0 -0.0848 0.3350 2.5799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03859970 > 64.6869 > 9.79644e-05 > 1 > ZINC03859970-2040 $$$$ ZINC03859970 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.5757 0.1099 -1.2062 C 0 0 0 0 0 0 -1.7672 1.2352 -1.7009 N 0 0 0 0 0 0 -2.2139 1.9044 -2.8452 C 0 0 0 0 0 0 -3.3399 1.7395 -3.6435 C 0 0 0 0 0 0 -3.4633 2.5969 -4.7566 C 0 0 0 0 0 0 -2.4860 3.5816 -5.0571 C 0 0 0 0 0 0 -1.3589 3.7502 -4.2142 C 0 0 0 0 0 0 -1.2444 2.8899 -3.1209 C 0 0 0 0 0 0 -0.5870 1.7606 -1.2636 C 0 0 0 0 0 0 0.2105 1.2870 -0.0775 C 0 0 0 0 0 0 -0.4995 1.5708 1.2702 C 0 0 0 0 0 0 1.5494 1.6058 2.7320 C 0 0 0 0 0 0 1.7880 1.3780 4.2216 C 0 0 0 0 0 0 0.3969 1.5518 4.8223 C 0 0 0 0 0 0 -0.5645 1.0804 3.7226 C 0 0 0 0 0 0 -2.6119 4.4441 -6.1828 N 0 0 0 0 0 0 -3.2168 4.1782 -7.3553 C 0 0 0 0 0 0 -3.7129 3.0846 -7.6138 O 0 0 0 0 0 0 -3.2041 5.2484 -8.3757 C 0 0 0 0 0 0 -3.4672 5.1842 -9.7203 C 0 0 0 0 0 0 -3.3693 6.4486 -10.3741 C 0 0 0 0 0 0 -3.0401 7.4671 -9.5178 C 0 0 0 0 0 0 -2.8490 6.8931 -7.8834 S 0 0 0 0 0 0 -3.5032 0.4878 -0.7724 H 0 0 0 0 0 0 -2.8094 -0.5674 -2.0303 H 0 0 0 0 0 0 -2.0251 -0.4541 -0.4541 H 0 0 0 0 0 0 -4.0918 0.9871 -3.4481 H 0 0 0 0 0 0 -4.3336 2.4778 -5.3940 H 0 0 0 0 0 0 -0.6104 4.4966 -4.4389 H 0 0 0 0 0 0 0.3845 0.2160 -0.1954 H 0 0 0 0 0 0 1.1920 1.7619 -0.1023 H 0 0 0 0 0 0 -0.6455 2.6453 1.3971 H 0 0 0 0 0 0 -1.4984 1.1320 1.2457 H 0 0 0 0 0 0 2.3340 1.1588 2.1188 H 0 0 0 0 0 0 1.5375 2.6793 2.5318 H 0 0 0 0 0 0 2.5209 2.0669 4.6468 H 0 0 0 0 0 0 2.1498 0.3633 4.4001 H 0 0 0 0 0 0 0.2207 2.6064 5.0441 H 0 0 0 0 0 0 0.2727 1.0019 5.7575 H 0 0 0 0 0 0 -1.4197 1.7565 3.6560 H 0 0 0 0 0 0 -0.9563 0.0875 3.9519 H 0 0 0 0 0 0 -2.1686 5.3501 -6.1503 H 0 0 0 0 0 0 -3.7263 4.2770 -10.2485 H 0 0 0 0 0 0 -3.5470 6.5640 -11.4350 H 0 0 0 0 0 0 -2.9101 8.5166 -9.7506 H 0 0 0 0 0 0 0.2160 1.0178 2.4569 N 0 3 0 0 0 0 0.3706 0.0286 2.3042 H 0 0 0 0 0 0 -0.2623 2.7700 -2.1275 N 0 3 0 0 0 0 0.5857 3.3209 -2.0719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 48 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03859970 > 137.711 > 7.75228e-05 > 1 > ZINC03859970-2041 $$$$ ZINC03860024 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.9341 4.6781 -1.6679 C 0 0 0 0 0 0 -1.0819 3.4419 -1.9926 C 0 0 0 0 0 0 -2.7782 1.7068 -1.3569 C 0 0 0 0 0 0 -2.6099 0.1826 -1.3740 C 0 0 0 0 0 0 -1.2513 -0.0581 -0.7234 C 0 0 0 0 0 0 -0.4397 1.1767 -1.1298 C 0 0 2 0 0 0 -0.0773 1.0156 -2.1477 H 0 0 0 0 0 0 0.7588 1.4705 -0.1904 C 0 0 0 0 0 0 0.3170 2.2989 0.9156 N 0 0 0 0 0 0 0.1108 1.7649 2.0538 C 0 0 0 0 0 0 -0.5796 2.5208 3.1860 C 0 0 2 0 0 0 -0.0910 2.1122 4.5675 C 0 0 0 0 0 0 1.2940 2.1157 4.8611 C 0 0 0 0 0 0 1.7526 1.7425 6.1372 C 0 0 0 0 0 0 0.8317 1.3731 7.1326 C 0 0 0 0 0 0 -0.5471 1.3868 6.8520 C 0 0 0 0 0 0 -1.0199 1.7607 5.5723 C 0 0 0 0 0 0 -2.5030 1.7982 5.2995 C 0 0 0 0 0 0 -3.2783 1.5537 6.2256 O 0 0 0 0 0 0 -2.9328 2.0571 4.0359 N 0 0 0 0 0 0 -2.1128 2.3684 2.9970 C 0 0 0 0 0 0 -2.5592 2.5170 1.8447 O 0 0 0 0 0 0 -4.3411 2.0836 3.8014 C 0 0 0 0 0 0 -5.0851 0.8853 3.6939 C 0 0 0 0 0 0 -6.4740 0.9397 3.4651 C 0 0 0 0 0 0 -7.1221 2.1847 3.3429 C 0 0 0 0 0 0 -6.3821 3.3787 3.4506 C 0 0 0 0 0 0 -4.9949 3.3291 3.6803 C 0 0 0 0 0 0 -4.2812 4.4764 3.7771 F 0 0 0 0 0 0 -1.6274 5.5282 -2.2792 H 0 0 0 0 0 0 -2.9945 4.5106 -1.8600 H 0 0 0 0 0 0 -1.8258 4.9750 -0.6234 H 0 0 0 0 0 0 -0.0330 3.6998 -1.8371 H 0 0 0 0 0 0 -1.1835 3.1726 -3.0454 H 0 0 0 0 0 0 -3.4422 2.0191 -0.5495 H 0 0 0 0 0 0 -3.2269 2.0490 -2.2912 H 0 0 0 0 0 0 -3.4214 -0.3353 -0.8597 H 0 0 0 0 0 0 -2.5943 -0.1766 -2.4047 H 0 0 0 0 0 0 -0.7896 -0.9931 -1.0451 H 0 0 0 0 0 0 -1.3733 -0.1058 0.3595 H 0 0 0 0 0 0 1.2395 0.5415 0.1298 H 0 0 0 0 0 0 1.5274 2.0150 -0.7423 H 0 0 0 0 0 0 -0.3539 3.5825 3.0754 H 0 0 0 0 0 0 0.3509 0.7205 2.2762 H 0 0 0 0 0 0 2.0204 2.4099 4.1158 H 0 0 0 0 0 0 2.8110 1.7455 6.3583 H 0 0 0 0 0 0 1.1807 1.0905 8.1164 H 0 0 0 0 0 0 -1.2441 1.1154 7.6343 H 0 0 0 0 0 0 -4.6033 -0.0758 3.8015 H 0 0 0 0 0 0 -7.0472 0.0256 3.3952 H 0 0 0 0 0 0 -8.1893 2.2250 3.1764 H 0 0 0 0 0 0 -6.8774 4.3347 3.3643 H 0 0 0 0 0 0 -1.4292 2.2851 -1.1315 N 0 3 1 0 0 0 -1.3967 2.6099 -0.1669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 53 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 44 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03860024 > 6_R_53_8_5_7 > 53_S_6_3_2_54 > 82.0013 > 7.95502e-05 > 1 > 6_R_53_8_5_7 > 11_S_21_10_12_43 > 53_S_6_3_2_54 > 6_R_53_8_5_7 > 11_S_21_10_12_43 > 53_S_6_3_2_54 > ZINC03860024-2042 $$$$ ZINC03860024 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.3346 3.2465 0.3668 C 0 0 0 0 0 0 -2.9706 3.3025 -0.3459 C 0 0 0 0 0 0 -3.1170 1.0565 -1.4000 C 0 0 0 0 0 0 -2.5628 1.2490 -2.8064 C 0 0 0 0 0 0 -1.0707 1.4439 -2.5635 C 0 0 0 0 0 0 -0.9551 2.0706 -1.1575 C 0 0 2 0 0 0 -0.6983 3.1241 -1.2907 H 0 0 0 0 0 0 0.2022 1.3869 -0.3604 C 0 0 0 0 0 0 0.4610 1.3038 2.0845 C 0 0 0 0 0 0 0.0087 1.9543 3.3709 C 0 0 2 0 0 0 0.6273 1.4460 4.6642 C 0 0 0 0 0 0 1.9778 1.0204 4.7216 C 0 0 0 0 0 0 2.5267 0.5691 5.9359 C 0 0 0 0 0 0 1.7413 0.5517 7.1013 C 0 0 0 0 0 0 0.4068 0.9939 7.0555 C 0 0 0 0 0 0 -0.1581 1.4444 5.8416 C 0 0 0 0 0 0 -1.5835 1.9440 5.8126 C 0 0 0 0 0 0 -2.1421 2.2198 6.8715 O 0 0 0 0 0 0 -2.2051 2.0229 4.6033 N 0 0 0 0 0 0 -1.5478 1.8792 3.4246 C 0 0 0 0 0 0 -2.1488 1.7071 2.3444 O 0 0 0 0 0 0 -3.5915 2.3746 4.5607 C 0 0 0 0 0 0 -4.5787 1.5247 5.1142 C 0 0 0 0 0 0 -5.9352 1.9007 5.0756 C 0 0 0 0 0 0 -6.3147 3.1228 4.4878 C 0 0 0 0 0 0 -5.3375 3.9714 3.9335 C 0 0 0 0 0 0 -3.9812 3.5988 3.9675 C 0 0 0 0 0 0 -3.0453 4.4012 3.3995 F 0 0 0 0 0 0 -4.6462 4.2492 0.6652 H 0 0 0 0 0 0 -5.1302 2.8628 -0.2722 H 0 0 0 0 0 0 -4.3132 2.6396 1.2714 H 0 0 0 0 0 0 -2.3098 3.9259 0.2588 H 0 0 0 0 0 0 -3.0836 3.8129 -1.3050 H 0 0 0 0 0 0 -2.9371 0.0289 -1.0781 H 0 0 0 0 0 0 -4.1963 1.2040 -1.3621 H 0 0 0 0 0 0 -2.7801 0.4067 -3.4668 H 0 0 0 0 0 0 -2.9938 2.1414 -3.2654 H 0 0 0 0 0 0 -0.6115 2.0615 -3.3385 H 0 0 0 0 0 0 -0.5779 0.4701 -2.6053 H 0 0 0 0 0 0 0.0042 0.3200 -0.2321 H 0 0 0 0 0 0 1.1337 1.4673 -0.9260 H 0 0 0 0 0 0 0.2541 3.0169 3.3244 H 0 0 0 0 0 0 0.6499 0.2310 2.0835 H 0 0 0 0 0 0 2.6272 1.0421 3.8584 H 0 0 0 0 0 0 3.5581 0.2452 5.9856 H 0 0 0 0 0 0 2.1662 0.2131 8.0374 H 0 0 0 0 0 0 -0.1801 0.9927 7.9659 H 0 0 0 0 0 0 -4.3082 0.5929 5.5916 H 0 0 0 0 0 0 -6.6875 1.2586 5.5144 H 0 0 0 0 0 0 -7.3563 3.4138 4.4744 H 0 0 0 0 0 0 -5.6308 4.9120 3.4901 H 0 0 0 0 0 0 -2.3235 1.9684 -0.5354 N 0 3 1 0 0 0 -2.2884 1.5702 0.4005 H 0 0 0 0 0 0 0.4856 1.9754 0.9714 N 0 3 0 0 0 0 0.6169 2.9874 1.0168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 52 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 52 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 54 1 0 0 0 9 43 1 0 0 0 9 10 1 0 0 0 9 54 2 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03860024 > 6_R_52_8_5_7 > 52_S_6_3_2_53 > 169.43 > 7.62705e-05 > 1 > 6_R_52_8_5_7 > 10_S_20_9_11_42 > 52_S_6_3_2_53 > 6_R_52_8_5_7 > 10_S_20_9_11_42 > 52_S_6_3_2_53 > ZINC03860024-2043 $$$$ ZINC03860096 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 6.9185 1.7727 -9.3109 C 0 0 0 0 0 0 5.8573 1.6946 -8.2009 C 0 0 0 0 0 0 5.1649 -0.6351 -8.7860 C 0 0 0 0 0 0 3.9523 -1.5023 -8.4648 C 0 0 0 0 0 0 3.3242 -0.7590 -7.2954 C 0 0 0 0 0 0 3.5612 0.7271 -7.6173 C 0 0 1 0 0 0 2.7159 1.0742 -8.2158 H 0 0 0 0 0 0 3.6298 1.6095 -6.3432 C 0 0 0 0 0 0 2.3850 1.4766 -5.6254 N 0 0 0 0 0 0 2.2438 2.1200 -4.5335 C 0 0 0 0 0 0 0.9825 2.0672 -3.6781 C 0 0 1 0 0 0 -0.3025 2.0009 -4.4897 C 0 0 0 0 0 0 -0.8400 3.1655 -5.0825 C 0 0 0 0 0 0 -2.0234 3.0881 -5.8407 C 0 0 0 0 0 0 -2.6712 1.8503 -6.0101 C 0 0 0 0 0 0 -2.1385 0.6899 -5.4160 C 0 0 0 0 0 0 -0.9555 0.7602 -4.6466 C 0 0 0 0 0 0 -0.3861 -0.4768 -3.9985 C 0 0 0 0 0 0 -0.7656 -1.5791 -4.4012 O 0 0 0 0 0 0 0.5135 -0.3165 -2.9879 N 0 0 0 0 0 0 1.1232 0.8720 -2.7145 C 0 0 0 0 0 0 1.8364 1.0463 -1.7215 O 0 0 0 0 0 0 0.8503 -1.4551 -2.1883 C 0 0 0 0 0 0 1.9340 -2.2968 -2.5588 C 0 0 0 0 0 0 2.2580 -3.4129 -1.7606 C 0 0 0 0 0 0 1.5158 -3.6983 -0.6019 C 0 0 0 0 0 0 0.4423 -2.8700 -0.2324 C 0 0 0 0 0 0 0.1022 -1.7492 -1.0166 C 0 0 0 0 0 0 -1.0648 -0.8784 -0.5809 C 0 0 0 0 0 0 2.7534 -2.0275 -3.8080 C 0 0 0 0 0 0 7.4367 0.8242 -9.4583 H 0 0 0 0 0 0 6.4868 2.0750 -10.2661 H 0 0 0 0 0 0 7.6816 2.5106 -9.0571 H 0 0 0 0 0 0 5.4642 2.7016 -8.0573 H 0 0 0 0 0 0 6.3287 1.3968 -7.2623 H 0 0 0 0 0 0 5.5159 -0.7817 -9.8090 H 0 0 0 0 0 0 5.9831 -0.9028 -8.1137 H 0 0 0 0 0 0 3.2624 -1.5282 -9.3105 H 0 0 0 0 0 0 4.2174 -2.5324 -8.2193 H 0 0 0 0 0 0 3.8387 -1.0332 -6.3730 H 0 0 0 0 0 0 2.2670 -0.9959 -7.1599 H 0 0 0 0 0 0 3.7798 2.6580 -6.6092 H 0 0 0 0 0 0 4.4679 1.3065 -5.7104 H 0 0 0 0 0 0 0.9464 2.9720 -3.0698 H 0 0 0 0 0 0 3.0317 2.7606 -4.1256 H 0 0 0 0 0 0 -0.3527 4.1225 -4.9599 H 0 0 0 0 0 0 -2.4387 3.9787 -6.2913 H 0 0 0 0 0 0 -3.5817 1.7906 -6.5902 H 0 0 0 0 0 0 -2.6468 -0.2565 -5.5454 H 0 0 0 0 0 0 3.0773 -4.0630 -2.0307 H 0 0 0 0 0 0 1.7682 -4.5558 0.0052 H 0 0 0 0 0 0 -0.1191 -3.1034 0.6609 H 0 0 0 0 0 0 -0.7315 0.1419 -0.3911 H 0 0 0 0 0 0 -1.8385 -0.8601 -1.3484 H 0 0 0 0 0 0 -1.5189 -1.2533 0.3368 H 0 0 0 0 0 0 2.1155 -2.0648 -4.6910 H 0 0 0 0 0 0 3.2247 -1.0468 -3.7513 H 0 0 0 0 0 0 3.5401 -2.7717 -3.9329 H 0 0 0 0 0 0 4.7421 0.7664 -8.5368 N 0 3 1 0 0 0 4.3584 1.0956 -9.4127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 59 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 59 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 59 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 45 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03860096 > 6_S_59_8_5_7 > 59_S_6_3_2_60 > 107.025 > 5.89619e-05 > 1 > 6_S_59_8_5_7 > 11_R_21_10_12_44 > 59_S_6_3_2_60 > 6_S_59_8_5_7 > 11_R_21_10_12_44 > 59_S_6_3_2_60 > ZINC03860096-2044 $$$$ ZINC03860096 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.6579 0.7926 -10.2142 C 0 0 0 0 0 0 5.6109 0.6713 -9.0954 C 0 0 0 0 0 0 3.6616 0.9951 -10.6246 C 0 0 0 0 0 0 2.1970 1.3707 -10.4209 C 0 0 0 0 0 0 1.9987 1.1555 -8.9258 C 0 0 0 0 0 0 3.3402 1.5806 -8.3006 C 0 0 1 0 0 0 3.2871 2.6529 -8.0986 H 0 0 0 0 0 0 3.6255 0.8514 -6.9497 C 0 0 0 0 0 0 2.6886 1.3632 -4.7006 C 0 0 0 0 0 0 1.5114 1.4123 -3.7572 C 0 0 1 0 0 0 0.1739 0.9806 -4.3327 C 0 0 0 0 0 0 -0.4638 1.7746 -5.3159 C 0 0 0 0 0 0 -1.6822 1.3563 -5.8804 C 0 0 0 0 0 0 -2.2724 0.1519 -5.4593 C 0 0 0 0 0 0 -1.6561 -0.6215 -4.4580 C 0 0 0 0 0 0 -0.4359 -0.2078 -3.8764 C 0 0 0 0 0 0 0.1872 -1.0207 -2.7653 C 0 0 0 0 0 0 -0.2767 -2.1349 -2.5330 O 0 0 0 0 0 0 1.2599 -0.5029 -2.1043 N 0 0 0 0 0 0 1.9157 0.6260 -2.4888 C 0 0 0 0 0 0 2.9212 1.0515 -1.9151 O 0 0 0 0 0 0 1.7330 -1.1883 -0.9403 C 0 0 0 0 0 0 2.6898 -2.2342 -1.0565 C 0 0 0 0 0 0 3.1539 -2.8887 0.1028 C 0 0 0 0 0 0 2.6770 -2.5161 1.3706 C 0 0 0 0 0 0 1.7276 -1.4878 1.4901 C 0 0 0 0 0 0 1.2485 -0.8206 0.3447 C 0 0 0 0 0 0 0.2131 0.2778 0.5253 C 0 0 0 0 0 0 3.2231 -2.6857 -2.4047 C 0 0 0 0 0 0 6.3217 0.3472 -11.1519 H 0 0 0 0 0 0 6.9287 1.8308 -10.4131 H 0 0 0 0 0 0 7.5773 0.2731 -9.9367 H 0 0 0 0 0 0 6.0699 1.0518 -8.1820 H 0 0 0 0 0 0 5.3813 -0.3827 -8.9259 H 0 0 0 0 0 0 4.0811 1.4519 -11.5236 H 0 0 0 0 0 0 3.7430 -0.0883 -10.7407 H 0 0 0 0 0 0 2.0325 2.4185 -10.6821 H 0 0 0 0 0 0 1.5188 0.7713 -11.0326 H 0 0 0 0 0 0 1.8026 0.0959 -8.7470 H 0 0 0 0 0 0 1.1461 1.7190 -8.5411 H 0 0 0 0 0 0 4.5524 1.2074 -6.4952 H 0 0 0 0 0 0 3.7276 -0.2244 -7.1079 H 0 0 0 0 0 0 1.3936 2.4489 -3.4341 H 0 0 0 0 0 0 3.6727 1.6139 -4.3007 H 0 0 0 0 0 0 -0.0480 2.7230 -5.6289 H 0 0 0 0 0 0 -2.1868 1.9663 -6.6185 H 0 0 0 0 0 0 -3.2187 -0.1662 -5.8782 H 0 0 0 0 0 0 -2.1430 -1.5285 -4.1196 H 0 0 0 0 0 0 3.8761 -3.6898 0.0335 H 0 0 0 0 0 0 3.0342 -3.0254 2.2547 H 0 0 0 0 0 0 1.3668 -1.2201 2.4734 H 0 0 0 0 0 0 0.6100 1.2396 0.2017 H 0 0 0 0 0 0 -0.6906 0.0548 -0.0419 H 0 0 0 0 0 0 -0.0771 0.3778 1.5721 H 0 0 0 0 0 0 2.4136 -3.0785 -3.0203 H 0 0 0 0 0 0 3.7068 -1.8601 -2.9235 H 0 0 0 0 0 0 3.9599 -3.4816 -2.2876 H 0 0 0 0 0 0 4.3663 1.4368 -9.3923 N 0 3 1 0 0 0 4.6744 2.3797 -9.6026 H 0 0 0 0 0 0 2.5404 1.0142 -5.9450 N 0 3 0 0 0 0 1.5912 0.7461 -6.2228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 58 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 58 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 58 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 60 1 0 0 0 9 44 1 0 0 0 9 10 1 0 0 0 9 60 2 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 60 61 1 0 0 0 M CHG 2 58 1 60 1 M END > ZINC03860096 > 6_S_58_8_5_7 > 58_S_6_3_2_59 > 182.597 > 7.9047e-05 > 1 > 6_S_58_8_5_7 > 10_R_20_9_11_43 > 58_S_6_3_2_59 > 6_S_58_8_5_7 > 10_R_20_9_11_43 > 58_S_6_3_2_59 > ZINC03860096-2045 $$$$ ZINC03861811 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.2088 1.8542 -2.7040 C 0 0 0 0 0 0 3.5366 1.9359 -1.3282 C 0 0 0 0 0 0 2.0056 2.0662 -1.4316 C 0 0 0 0 0 0 1.4113 3.4682 0.5221 C 0 0 0 0 0 0 1.4245 3.4089 2.0612 C 0 0 0 0 0 0 1.5182 4.8011 2.6971 C 0 0 0 0 0 0 -0.0255 1.5526 -0.1095 C 0 0 0 0 0 0 -0.0284 0.0180 -0.0536 C 0 0 0 0 0 0 -1.7226 -0.6295 -0.0263 S 0 0 0 0 0 0 -1.4548 -2.3929 0.0498 C 0 0 0 0 0 0 -2.5703 -3.1240 0.0759 N 0 0 0 0 0 0 -2.2600 -4.4518 0.1337 C 0 0 0 0 0 0 -0.9317 -4.9584 0.1612 C 0 0 0 0 0 0 -1.0454 -6.3935 0.2216 C 0 0 0 0 0 0 -0.1317 -7.4720 0.2715 C 0 0 0 0 0 0 -0.5854 -8.8044 0.3261 C 0 0 0 0 0 0 -1.9652 -9.0816 0.3318 C 0 0 0 0 0 0 -2.8953 -8.0270 0.2828 C 0 0 0 0 0 0 -2.4428 -6.6940 0.2282 C 0 0 0 0 0 0 -3.1645 -5.5032 0.1744 N 0 0 0 0 0 0 -4.1696 -5.4128 0.1662 H 0 0 0 0 0 0 0.1068 -4.1094 0.1297 N 0 0 0 0 0 0 -0.1723 -2.7950 0.0727 N 0 0 0 0 0 0 4.0154 2.7474 -3.2999 H 0 0 0 0 0 0 5.2912 1.7590 -2.6036 H 0 0 0 0 0 0 3.8591 0.9913 -3.2727 H 0 0 0 0 0 0 3.9663 2.7794 -0.7865 H 0 0 0 0 0 0 3.7984 1.0412 -0.7605 H 0 0 0 0 0 0 1.6383 1.2116 -2.0019 H 0 0 0 0 0 0 1.7299 2.9483 -2.0137 H 0 0 0 0 0 0 2.3154 3.9888 0.2024 H 0 0 0 0 0 0 0.5784 4.0775 0.1645 H 0 0 0 0 0 0 0.5284 2.9183 2.4431 H 0 0 0 0 0 0 2.2712 2.8123 2.4052 H 0 0 0 0 0 0 0.6686 5.4272 2.4208 H 0 0 0 0 0 0 1.5296 4.7319 3.7861 H 0 0 0 0 0 0 2.4285 5.3215 2.3958 H 0 0 0 0 0 0 -0.5658 1.9078 -0.9895 H 0 0 0 0 0 0 -0.5916 1.9145 0.7500 H 0 0 0 0 0 0 0.4857 -0.4124 -0.9138 H 0 0 0 0 0 0 0.4873 -0.3301 0.8430 H 0 0 0 0 0 0 0.9293 -7.2682 0.2676 H 0 0 0 0 0 0 0.1273 -9.6162 0.3638 H 0 0 0 0 0 0 -2.3098 -10.1053 0.3738 H 0 0 0 0 0 0 -3.9531 -8.2481 0.2875 H 0 0 0 0 0 0 1.3541 2.1134 -0.0932 N 0 3 0 0 0 0 1.8992 1.5090 0.5065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 23 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 22 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03861811 > 46.1065 > 7.9155e-05 > 1 > ZINC03861811-2046 $$$$ ZINC03861848 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.4953 10.3299 4.0819 C 0 0 0 0 0 0 -3.4988 9.1622 4.8682 C 0 0 0 0 0 0 -3.9166 7.9382 4.3098 C 0 0 0 0 0 0 -4.3445 7.8739 2.9656 C 0 0 0 0 0 0 -4.3224 9.0486 2.1768 C 0 0 0 0 0 0 -3.9034 10.2724 2.7358 C 0 0 0 0 0 0 -4.7707 6.5593 2.3832 C 0 0 0 0 0 0 -4.2542 5.5016 2.7423 O 0 0 0 0 0 0 -5.7625 6.6161 1.4870 N 0 0 0 0 0 0 -6.3038 5.4539 0.7858 C 0 0 0 0 0 0 -5.2807 4.8903 -0.2046 C 0 0 0 0 0 0 -4.5197 5.6217 -0.8421 O 0 0 0 0 0 0 -5.2763 3.5465 -0.2447 O 0 0 0 0 0 0 -4.2535 2.8660 -0.9568 C 0 0 0 0 0 0 -3.3961 1.9707 -0.0240 C 0 0 2 0 0 0 -4.0175 1.1044 0.2116 H 0 0 0 0 0 0 -3.0421 2.6289 1.3263 C 0 0 0 0 0 0 -2.0064 3.7439 1.1470 C 0 0 0 0 0 0 -0.7483 3.2044 0.4586 C 0 0 0 0 0 0 -2.0936 1.4564 -0.7021 C 0 0 1 0 0 0 -1.6643 0.7005 -0.0404 H 0 0 0 0 0 0 -2.3726 0.7628 -2.0580 C 0 0 0 0 0 0 -1.0842 0.2650 -2.7206 C 0 0 0 0 0 0 -0.1032 1.4311 -2.8738 C 0 0 0 0 0 0 0.1808 2.0823 -1.5115 C 0 0 0 0 0 0 -3.1750 11.2689 4.5108 H 0 0 0 0 0 0 -3.1806 9.2055 5.9003 H 0 0 0 0 0 0 -3.9140 7.0444 4.9184 H 0 0 0 0 0 0 -4.6142 9.0221 1.1369 H 0 0 0 0 0 0 -3.8908 11.1688 2.1320 H 0 0 0 0 0 0 -6.1359 7.5246 1.2635 H 0 0 0 0 0 0 -7.2067 5.7380 0.2459 H 0 0 0 0 0 0 -6.5798 4.6852 1.5092 H 0 0 0 0 0 0 -3.6071 3.5564 -1.4994 H 0 0 0 0 0 0 -4.7373 2.2519 -1.7169 H 0 0 0 0 0 0 -3.9317 3.0133 1.8273 H 0 0 0 0 0 0 -2.6421 1.8741 2.0055 H 0 0 0 0 0 0 -1.7490 4.1631 2.1219 H 0 0 0 0 0 0 -2.4287 4.5715 0.5761 H 0 0 0 0 0 0 -0.2467 2.4957 1.1209 H 0 0 0 0 0 0 -0.0492 4.0270 0.2961 H 0 0 0 0 0 0 -3.0542 -0.0779 -1.9133 H 0 0 0 0 0 0 -2.8725 1.4404 -2.7513 H 0 0 0 0 0 0 -0.6353 -0.5315 -2.1241 H 0 0 0 0 0 0 -1.3063 -0.1714 -3.6964 H 0 0 0 0 0 0 0.8288 1.0725 -3.3153 H 0 0 0 0 0 0 -0.5034 2.1687 -3.5719 H 0 0 0 0 0 0 0.8583 2.9268 -1.6513 H 0 0 0 0 0 0 0.7023 1.3692 -0.8695 H 0 0 0 0 0 0 -1.0657 2.5432 -0.8377 N 0 3 2 0 0 0 -1.4686 3.2574 -1.4286 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03861848 > 15_R_14_20_17_16 > 20_R_50_15_22_21 > 50_R_20_19_25_51 > 32.615 > 0.000112126 > 1 > 15_R_14_20_17_16 > 20_R_50_15_22_21 > 50_R_20_19_25_51 > 15_R_14_20_17_16 > 20_R_50_15_22_21 > 50_R_20_19_25_51 > ZINC03861848-2047 $$$$ ZINC03861851 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.1591 3.6691 0.6241 C 0 0 0 0 0 0 1.1249 2.1638 0.4518 C 0 0 0 0 0 0 -0.1082 1.5027 0.2664 C 0 0 0 0 0 0 -0.1431 0.1017 0.1198 C 0 0 0 0 0 0 1.0580 -0.6323 0.1679 C 0 0 0 0 0 0 2.2930 0.0202 0.3483 C 0 0 0 0 0 0 2.3244 1.4213 0.4946 C 0 0 0 0 0 0 1.0221 -2.4037 -0.0837 S 0 0 0 0 0 0 2.2249 -3.0059 0.5052 O 0 0 0 0 0 0 -0.3072 -2.9209 0.2644 O 0 0 0 0 0 0 1.1861 -2.6327 -1.8876 C 0 0 0 0 0 0 1.1413 -4.1488 -2.1742 C 0 0 0 0 0 0 0.2493 -4.1097 -4.4992 C 0 0 0 0 0 0 0.5778 -4.4442 -5.9636 C 0 0 0 0 0 0 0.9580 -5.8476 -6.1287 N 0 0 0 0 0 0 1.9782 -6.3391 -5.2022 C 0 0 0 0 0 0 1.6457 -5.9785 -3.7440 C 0 0 0 0 0 0 0.5236 -6.5929 -7.1764 C 0 0 0 0 0 0 1.4051 -7.4669 -7.8553 C 0 0 0 0 0 0 0.9543 -8.2412 -8.9419 C 0 0 0 0 0 0 -0.3851 -8.1545 -9.3628 C 0 0 0 0 0 0 -1.2724 -7.2916 -8.6943 C 0 0 0 0 0 0 -0.8210 -6.5158 -7.6089 C 0 0 0 0 0 0 1.0694 3.9294 1.6793 H 0 0 0 0 0 0 2.0940 4.0863 0.2482 H 0 0 0 0 0 0 0.3395 4.1449 0.0845 H 0 0 0 0 0 0 -1.0304 2.0673 0.2460 H 0 0 0 0 0 0 -1.0858 -0.4101 -0.0124 H 0 0 0 0 0 0 3.2079 -0.5537 0.3903 H 0 0 0 0 0 0 3.2697 1.9235 0.6492 H 0 0 0 0 0 0 0.3624 -2.0764 -2.3330 H 0 0 0 0 0 0 2.1291 -2.1640 -2.1681 H 0 0 0 0 0 0 1.9136 -4.6240 -1.5653 H 0 0 0 0 0 0 0.1941 -4.5643 -1.8225 H 0 0 0 0 0 0 -0.6751 -4.6116 -4.2055 H 0 0 0 0 0 0 0.0648 -3.0386 -4.4173 H 0 0 0 0 0 0 1.4078 -3.8269 -6.3121 H 0 0 0 0 0 0 -0.2663 -4.1755 -6.6001 H 0 0 0 0 0 0 2.9462 -5.9257 -5.4908 H 0 0 0 0 0 0 2.0718 -7.4246 -5.2784 H 0 0 0 0 0 0 2.4821 -6.2677 -3.1050 H 0 0 0 0 0 0 0.7830 -6.5597 -3.4112 H 0 0 0 0 0 0 2.4428 -7.5460 -7.5684 H 0 0 0 0 0 0 1.6379 -8.9012 -9.4568 H 0 0 0 0 0 0 -0.7314 -8.7496 -10.1967 H 0 0 0 0 0 0 -2.3030 -7.2287 -9.0138 H 0 0 0 0 0 0 -1.5339 -5.8799 -7.1072 H 0 0 0 0 0 0 1.3551 -4.5278 -3.5977 N 0 3 0 0 0 0 2.1898 -4.0694 -3.9332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03861851 > 36.0244 > 9.83814e-05 > 1 > ZINC03861851-2048 $$$$ ZINC03861894 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.5163 -3.5294 0.2993 C 0 0 0 0 0 0 -1.3894 -2.5066 0.3264 C 0 0 0 0 0 0 -1.7002 -1.1655 0.0313 C 0 0 0 0 0 0 -0.7112 -0.1666 0.0593 C 0 0 0 0 0 0 0.6246 -0.4958 0.3875 C 0 0 0 0 0 0 1.5923 0.6286 0.3932 C 0 0 0 0 0 0 1.1698 1.8659 0.0676 C 0 0 0 0 0 0 -0.2314 2.1714 -0.2830 C 0 0 0 0 0 0 -0.5981 3.3020 -0.5856 O 0 0 0 0 0 0 -1.0952 1.1185 -0.2508 O 0 0 0 0 0 0 3.0117 0.4670 0.7261 C 0 0 0 0 0 0 3.4134 0.4295 2.0770 C 0 0 0 0 0 0 4.7685 0.2193 2.3974 C 0 0 0 0 0 0 5.7169 0.0443 1.3704 C 0 0 0 0 0 0 5.3126 0.0803 0.0213 C 0 0 0 0 0 0 3.9581 0.2893 -0.3034 C 0 0 0 0 0 0 0.9473 -1.8529 0.6728 C 0 0 0 0 0 0 -0.0544 -2.8566 0.6515 C 0 0 0 0 0 0 0.3157 -4.3019 0.9827 C 0 0 0 0 0 0 1.9317 -4.7238 -0.8849 C 0 0 0 0 0 0 2.2482 -5.9183 -1.7800 C 0 0 0 0 0 0 1.7285 -7.1097 -0.9754 C 0 0 0 0 0 0 0.6106 -6.5408 -0.0865 C 0 0 0 0 0 0 2.2279 -2.2395 0.9547 O 0 0 0 0 0 0 -2.7361 -3.8862 1.3066 H 0 0 0 0 0 0 -3.4361 -3.0913 -0.0925 H 0 0 0 0 0 0 -2.2731 -4.3821 -0.3335 H 0 0 0 0 0 0 -2.7142 -0.8804 -0.2161 H 0 0 0 0 0 0 1.8615 2.6965 0.0613 H 0 0 0 0 0 0 2.6897 0.5675 2.8690 H 0 0 0 0 0 0 5.0845 0.2015 3.4314 H 0 0 0 0 0 0 6.7587 -0.1065 1.6181 H 0 0 0 0 0 0 6.0455 -0.0436 -0.7639 H 0 0 0 0 0 0 3.6528 0.3191 -1.3402 H 0 0 0 0 0 0 1.1426 -4.3469 1.6937 H 0 0 0 0 0 0 -0.5203 -4.7741 1.4990 H 0 0 0 0 0 0 1.8817 -3.7856 -1.4403 H 0 0 0 0 0 0 2.7118 -4.6236 -0.1273 H 0 0 0 0 0 0 3.3106 -5.9988 -2.0178 H 0 0 0 0 0 0 1.7051 -5.8367 -2.7234 H 0 0 0 0 0 0 2.5290 -7.5115 -0.3509 H 0 0 0 0 0 0 1.3830 -7.9221 -1.6174 H 0 0 0 0 0 0 0.7787 -6.8356 0.9516 H 0 0 0 0 0 0 -0.3686 -6.9227 -0.3805 H 0 0 0 0 0 0 2.8218 -1.4970 1.0501 H 0 0 0 0 0 0 0.6430 -5.0666 -0.2452 N 0 3 0 0 0 0 -0.0703 -4.8326 -0.9211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 18 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 17 2 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03861894 > 58.4088 > 5.23107e-05 > 1 > ZINC03861894-2049 $$$$ ZINC03861896 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.4956 8.8076 -0.6835 C 0 0 0 0 0 0 -1.7919 7.4529 -0.5012 C 0 0 0 0 0 0 -0.4958 7.2653 -1.3415 C 0 0 2 0 0 0 0.2414 7.9914 -0.9918 H 0 0 0 0 0 0 -0.7867 7.5607 -2.8363 C 0 0 0 0 0 0 0.4381 7.3588 -3.7325 C 0 0 0 0 0 0 0.9881 5.9477 -3.5413 C 0 0 0 0 0 0 1.3025 5.6964 -2.0615 C 0 0 0 0 0 0 0.4009 5.4909 0.2160 C 0 0 0 0 0 0 0.6576 3.9907 0.3435 C 0 0 0 0 0 0 1.9630 3.4989 0.5619 C 0 0 0 0 0 0 2.1740 2.1179 0.7165 C 0 0 0 0 0 0 1.0880 1.2265 0.6451 C 0 0 0 0 0 0 -0.2248 1.6958 0.4063 C 0 0 0 0 0 0 -0.4286 3.0870 0.2503 C 0 0 0 0 0 0 -1.6725 3.6124 -0.0233 O 0 0 0 0 0 0 -2.8061 2.8683 -0.1679 C 0 0 0 0 0 0 -3.8649 3.4211 -0.4548 O 0 0 0 0 0 0 -2.6637 1.3942 0.0210 C 0 0 0 0 0 0 -1.4020 0.8125 0.3032 C 0 0 0 0 0 0 -1.3274 -0.5921 0.4745 C 0 0 0 0 0 0 -2.4760 -1.3978 0.3651 C 0 0 0 0 0 0 -3.7213 -0.8131 0.0825 C 0 0 0 0 0 0 -3.8136 0.5791 -0.0888 C 0 0 0 0 0 0 3.0221 4.3579 0.5993 O 0 0 0 0 0 0 -1.8089 9.6426 -0.5371 H 0 0 0 0 0 0 -2.9496 8.9090 -1.6697 H 0 0 0 0 0 0 -3.3027 8.9212 0.0420 H 0 0 0 0 0 0 -2.5057 6.6551 -0.7160 H 0 0 0 0 0 0 -1.5735 7.3940 0.5637 H 0 0 0 0 0 0 -1.6062 6.9327 -3.1911 H 0 0 0 0 0 0 -1.1203 8.5910 -2.9661 H 0 0 0 0 0 0 0.1713 7.5217 -4.7785 H 0 0 0 0 0 0 1.2049 8.0980 -3.4931 H 0 0 0 0 0 0 0.2711 5.2113 -3.9092 H 0 0 0 0 0 0 1.8909 5.8187 -4.1416 H 0 0 0 0 0 0 2.1086 6.3559 -1.7334 H 0 0 0 0 0 0 1.6853 4.6794 -1.9717 H 0 0 0 0 0 0 -0.4283 5.6905 0.8896 H 0 0 0 0 0 0 1.2336 6.0777 0.6063 H 0 0 0 0 0 0 3.1659 1.7223 0.8873 H 0 0 0 0 0 0 1.2908 0.1739 0.7688 H 0 0 0 0 0 0 -0.3940 -1.0853 0.6955 H 0 0 0 0 0 0 -2.4022 -2.4680 0.4998 H 0 0 0 0 0 0 -4.6048 -1.4310 -0.0008 H 0 0 0 0 0 0 -4.7782 1.0192 -0.3038 H 0 0 0 0 0 0 3.8377 3.9530 0.8716 H 0 0 0 0 0 0 0.1060 5.8955 -1.1894 N 0 3 1 0 0 0 -0.5993 5.2489 -1.5138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 48 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 48 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03861896 > 3_R_48_5_2_4 > 48_S_3_9_8_49 > 50.1057 > 9.56557e-05 > 1 > 3_R_48_5_2_4 > 48_S_3_9_8_49 > 3_R_48_5_2_4 > 48_S_3_9_8_49 > ZINC03861896-2050 $$$$ ZINC03861897 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.4283 -2.8561 0.3552 C 0 0 0 0 0 0 -1.0871 -2.1364 0.3593 C 0 0 0 0 0 0 -1.0857 -0.7286 0.3408 C 0 0 0 0 0 0 0.1182 -0.0026 0.3184 C 0 0 0 0 0 0 1.3594 -0.6809 0.3136 C 0 0 0 0 0 0 2.5714 0.1740 0.2858 C 0 0 0 0 0 0 2.4351 1.5144 0.2941 C 0 0 0 0 0 0 1.1224 2.1896 0.3118 C 0 0 0 0 0 0 1.0156 3.4113 0.3276 O 0 0 0 0 0 0 0.0331 1.3714 0.3105 O 0 0 0 0 0 0 3.9354 -0.3648 0.2628 C 0 0 0 0 0 0 4.6509 -0.5149 1.4681 C 0 0 0 0 0 0 5.9397 -1.0826 1.4494 C 0 0 0 0 0 0 6.5075 -1.5029 0.2305 C 0 0 0 0 0 0 5.7892 -1.3545 -0.9723 C 0 0 0 0 0 0 4.5007 -0.7866 -0.9581 C 0 0 0 0 0 0 1.3642 -2.1043 0.3465 C 0 0 0 0 0 0 0.1476 -2.8333 0.3637 C 0 0 0 0 0 0 0.1807 -4.3617 0.3738 C 0 0 0 0 0 0 1.2201 -4.6543 2.6191 C 0 0 0 0 0 0 0.9862 -5.1670 4.0518 C 0 0 0 0 0 0 0.6083 -6.6535 4.0595 C 0 0 0 0 0 0 -0.5966 -6.8940 3.1415 C 0 0 0 0 0 0 -0.3252 -6.3599 1.7244 C 0 0 0 0 0 0 2.5312 -2.8159 0.3880 O 0 0 0 0 0 0 -2.5095 -3.5648 1.1784 H 0 0 0 0 0 0 -3.2539 -2.1494 0.4585 H 0 0 0 0 0 0 -2.5784 -3.3862 -0.5863 H 0 0 0 0 0 0 -2.0185 -0.1803 0.3353 H 0 0 0 0 0 0 3.3069 2.1533 0.2793 H 0 0 0 0 0 0 4.2201 -0.1912 2.4055 H 0 0 0 0 0 0 6.4988 -1.1886 2.3688 H 0 0 0 0 0 0 7.5011 -1.9298 0.2165 H 0 0 0 0 0 0 6.2326 -1.6690 -1.9070 H 0 0 0 0 0 0 3.9546 -0.6712 -1.8847 H 0 0 0 0 0 0 -0.6269 -4.7242 -0.2625 H 0 0 0 0 0 0 1.0892 -4.7438 -0.0948 H 0 0 0 0 0 0 2.1096 -5.1214 2.1916 H 0 0 0 0 0 0 1.4244 -3.5848 2.6729 H 0 0 0 0 0 0 0.1996 -4.5840 4.5340 H 0 0 0 0 0 0 1.8848 -5.0119 4.6520 H 0 0 0 0 0 0 0.3805 -6.9800 5.0761 H 0 0 0 0 0 0 1.4567 -7.2557 3.7287 H 0 0 0 0 0 0 -1.4835 -6.4165 3.5619 H 0 0 0 0 0 0 -0.8204 -7.9618 3.1006 H 0 0 0 0 0 0 -1.2154 -6.5112 1.1112 H 0 0 0 0 0 0 0.4775 -6.9351 1.2579 H 0 0 0 0 0 0 3.3027 -2.2632 0.2776 H 0 0 0 0 0 0 0.0414 -4.9175 1.7452 N 0 3 0 0 0 0 -0.7332 -4.4214 2.1610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 18 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 17 2 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03861897 > 49.1321 > 9.36057e-05 > 1 > ZINC03861897-2051 $$$$ ZINC03861899 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.1502 -5.4793 1.7152 C 0 0 0 0 0 0 -1.2717 -4.4543 0.5934 C 0 0 0 0 0 0 -1.2807 -3.0759 0.9042 C 0 0 0 0 0 0 -1.3806 -2.1115 -0.1222 C 0 0 0 0 0 0 -1.4819 -2.5333 -1.4625 C 0 0 0 0 0 0 -1.4860 -3.9073 -1.7856 C 0 0 0 0 0 0 -1.3747 -4.8714 -0.7576 C 0 0 0 0 0 0 -1.3527 -6.2180 -1.0535 O 0 0 0 0 0 0 -1.3929 -6.7140 -2.3253 C 0 0 0 0 0 0 -1.3343 -7.9183 -2.5511 O 0 0 0 0 0 0 -1.5098 -5.7145 -3.4075 C 0 0 0 0 0 0 -1.5829 -4.3898 -3.1741 C 0 0 0 0 0 0 -1.6623 -3.4687 -4.3182 C 0 0 0 0 0 0 -2.8120 -2.6719 -4.5031 C 0 0 0 0 0 0 -2.8843 -1.7852 -5.5953 C 0 0 0 0 0 0 -1.8101 -1.6953 -6.5022 C 0 0 0 0 0 0 -0.6642 -2.4943 -6.3204 C 0 0 0 0 0 0 -0.5892 -3.3826 -5.2298 C 0 0 0 0 0 0 -1.3934 -0.6228 0.1957 C 0 0 0 0 0 0 -0.1227 1.4774 -0.0225 C 0 0 0 0 0 0 1.2577 2.0979 -0.3002 C 0 0 0 0 0 0 2.2809 1.6576 0.7542 C 0 0 0 0 0 0 2.3271 0.1266 0.8351 C 0 0 0 0 0 0 0.9275 -0.4650 1.0826 C 0 0 0 0 0 0 -1.1715 -2.6616 2.2003 O 0 0 0 0 0 0 -2.0709 -5.5099 2.2984 H 0 0 0 0 0 0 -0.9626 -6.4881 1.3473 H 0 0 0 0 0 0 -0.3238 -5.2289 2.3805 H 0 0 0 0 0 0 -1.5640 -1.7995 -2.2509 H 0 0 0 0 0 0 -1.5479 -6.0953 -4.4182 H 0 0 0 0 0 0 -3.6453 -2.7498 -3.8193 H 0 0 0 0 0 0 -3.7695 -1.1838 -5.7479 H 0 0 0 0 0 0 -1.8707 -1.0233 -7.3471 H 0 0 0 0 0 0 0.1531 -2.4330 -7.0254 H 0 0 0 0 0 0 0.2900 -3.9982 -5.1008 H 0 0 0 0 0 0 -1.7935 -0.4379 1.1944 H 0 0 0 0 0 0 -2.0939 -0.1484 -0.4937 H 0 0 0 0 0 0 -0.8130 1.7784 -0.8127 H 0 0 0 0 0 0 -0.5261 1.8721 0.9125 H 0 0 0 0 0 0 1.6059 1.8142 -1.2951 H 0 0 0 0 0 0 1.1820 3.1870 -0.3072 H 0 0 0 0 0 0 2.0173 2.0747 1.7281 H 0 0 0 0 0 0 3.2690 2.0529 0.5106 H 0 0 0 0 0 0 3.0057 -0.1802 1.6335 H 0 0 0 0 0 0 2.7471 -0.2790 -0.0872 H 0 0 0 0 0 0 0.5721 -0.1887 2.0773 H 0 0 0 0 0 0 1.0123 -1.5519 1.0733 H 0 0 0 0 0 0 -1.2671 -3.3727 2.8229 H 0 0 0 0 0 0 -0.0484 -0.0073 0.0526 N 0 3 0 0 0 0 0.3068 -0.3272 -0.8370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03861899 > 35.6193 > 4.82899e-05 > 1 > ZINC03861899-2052 $$$$ ZINC03861903 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.0737 1.8524 1.7345 C 0 0 0 0 0 0 2.4017 0.7735 0.8766 C 0 0 0 0 0 0 1.0130 1.0426 0.7324 O 0 0 0 0 0 0 0.5419 1.7690 -0.2919 C 0 0 0 0 0 0 1.2542 2.2067 -1.1989 O 0 0 0 0 0 0 -0.8989 1.9646 -0.2574 C 0 0 0 0 0 0 -1.8465 2.0925 -1.3477 C 0 0 0 0 0 0 -3.1046 2.3184 -0.7271 C 0 0 0 0 0 0 -4.2953 2.5362 -1.4321 C 0 0 0 0 0 0 -4.2621 2.5379 -2.8344 C 0 0 0 0 0 0 -3.0449 2.2968 -3.5008 C 0 0 0 0 0 0 -1.8469 2.0528 -2.7778 C 0 0 0 0 0 0 -0.5793 1.6992 -3.5541 C 0 0 0 0 0 0 1.5829 2.4407 -4.4606 C 0 0 0 0 0 0 -0.2848 4.0372 -4.3741 C 0 0 0 0 0 0 -3.0265 2.3112 -4.8639 O 0 0 0 0 0 0 -2.9667 2.2967 0.6368 O 0 0 0 0 0 0 -1.6419 2.1004 0.9043 C 0 0 0 0 0 0 -1.2861 2.1227 2.3207 C 0 0 0 0 0 0 -1.9677 1.2910 3.2347 C 0 0 0 0 0 0 -1.6371 1.3075 4.6039 C 0 0 0 0 0 0 -0.6236 2.1643 5.0729 C 0 0 0 0 0 0 0.0544 3.0069 4.1721 C 0 0 0 0 0 0 -0.2789 2.9874 2.8035 C 0 0 0 0 0 0 4.1322 1.6318 1.8738 H 0 0 0 0 0 0 2.9969 2.8367 1.2726 H 0 0 0 0 0 0 2.6153 1.9065 2.7225 H 0 0 0 0 0 0 2.5088 -0.1952 1.3652 H 0 0 0 0 0 0 2.8940 0.6868 -0.0931 H 0 0 0 0 0 0 -5.2171 2.7071 -0.8939 H 0 0 0 0 0 0 -5.1785 2.7191 -3.3809 H 0 0 0 0 0 0 -0.0671 0.8955 -3.0241 H 0 0 0 0 0 0 -0.8345 1.2673 -4.5230 H 0 0 0 0 0 0 1.3699 2.1233 -5.4829 H 0 0 0 0 0 0 2.2956 3.2657 -4.5022 H 0 0 0 0 0 0 2.0735 1.6145 -3.9432 H 0 0 0 0 0 0 -1.0970 4.4279 -3.7601 H 0 0 0 0 0 0 0.4391 4.8444 -4.4938 H 0 0 0 0 0 0 -0.6911 3.7987 -5.3585 H 0 0 0 0 0 0 -3.8879 2.3550 -5.2626 H 0 0 0 0 0 0 -2.7505 0.6341 2.8834 H 0 0 0 0 0 0 -2.1638 0.6652 5.2955 H 0 0 0 0 0 0 -0.3718 2.1793 6.1241 H 0 0 0 0 0 0 0.8265 3.6708 4.5339 H 0 0 0 0 0 0 0.2425 3.6436 2.1230 H 0 0 0 0 0 0 0.3456 2.8456 -3.7538 N 0 3 0 0 0 0 0.6443 3.1012 -2.8168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 46 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 46 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 46 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03861903 > -2.57303 > 8.15618e-05 > 1 > ZINC03861903-2053 $$$$ ZINC03861930 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.9695 -2.1086 -5.3652 C 0 0 0 0 0 0 1.2209 -2.8380 -6.1958 C 0 0 0 0 0 0 0.6854 -0.4264 -6.1843 C 0 0 0 0 0 0 0.1658 0.7896 -5.3806 C 0 0 0 0 0 0 0.8080 0.7777 -4.1162 O 0 0 0 0 0 0 0.0798 0.7612 -2.9790 C 0 0 0 0 0 0 -1.1341 0.9512 -2.9291 O 0 0 0 0 0 0 0.8934 0.2139 -1.7938 C 0 0 1 0 0 0 2.2127 1.0300 -1.5596 C 0 0 0 0 0 0 2.2992 1.4525 -0.0760 C 0 0 1 0 0 0 1.0737 2.3002 0.2127 C 0 0 0 0 0 0 1.0790 3.6401 0.6410 C 0 0 0 0 0 0 -0.1580 4.2820 0.8645 C 0 0 0 0 0 0 -1.3733 3.5887 0.6613 C 0 0 0 0 0 0 -1.3677 2.2442 0.2321 C 0 0 0 0 0 0 -0.1290 1.6142 0.0119 C 0 0 0 0 0 0 0.0760 0.1819 -0.4638 C 0 0 2 0 0 0 0.9655 -0.5086 0.5828 C 0 0 0 0 0 0 2.1943 0.1752 0.7744 C 0 0 0 0 0 0 3.1929 -0.2625 1.6531 C 0 0 0 0 0 0 2.8581 -1.4587 2.3359 C 0 0 0 0 0 0 1.6251 -2.1423 2.1444 C 0 0 0 0 0 0 0.6213 -1.6901 1.2518 C 0 0 0 0 0 0 1.2044 -1.1490 -2.2517 C 0 0 0 0 0 0 1.4323 -2.2082 -2.6698 N 0 0 0 0 0 0 -1.4745 -2.1814 -6.3301 H 0 0 0 0 0 0 -1.0707 -3.0718 -4.8613 H 0 0 0 0 0 0 -1.5026 -1.3781 -4.7560 H 0 0 0 0 0 0 2.2879 -2.6106 -6.2229 H 0 0 0 0 0 0 1.1090 -3.7793 -5.6543 H 0 0 0 0 0 0 0.8802 -2.9936 -7.2209 H 0 0 0 0 0 0 0.2281 -0.4279 -7.1754 H 0 0 0 0 0 0 1.7561 -0.2884 -6.3461 H 0 0 0 0 0 0 -0.9226 0.7676 -5.3096 H 0 0 0 0 0 0 0.4234 1.7165 -5.8944 H 0 0 0 0 0 0 2.2613 1.9210 -2.1875 H 0 0 0 0 0 0 3.0843 0.4259 -1.8145 H 0 0 0 0 0 0 3.2173 2.0002 0.1429 H 0 0 0 0 0 0 2.0072 4.1687 0.8053 H 0 0 0 0 0 0 -0.1769 5.3092 1.2005 H 0 0 0 0 0 0 -2.3129 4.0914 0.8420 H 0 0 0 0 0 0 -2.2974 1.7154 0.0790 H 0 0 0 0 0 0 -0.8773 -0.3388 -0.5687 H 0 0 0 0 0 0 4.1252 0.2617 1.8080 H 0 0 0 0 0 0 3.5690 -1.8662 3.0408 H 0 0 0 0 0 0 1.4449 -3.0456 2.7101 H 0 0 0 0 0 0 -0.3154 -2.2099 1.1108 H 0 0 0 0 0 0 0.4622 -1.7522 -5.5290 N 0 3 0 0 0 0 0.8595 -1.7215 -4.5921 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 48 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 3 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03861930 > 8_S_6_24_17_9 > 10_ANR_9_11_19_38 > 17_ANS_8_16_18_43 > 62.4044 > 9.91557e-05 > 1 > 8_S_6_24_17_9 > 10_ANR_9_11_19_38 > 17_ANS_8_16_18_43 > 8_S_6_24_17_9 > 10_ANR_9_11_19_38 > 17_ANS_8_16_18_43 > ZINC03861930-2054 $$$$ ZINC03861931 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.8552 3.2468 -6.6272 C 0 0 0 0 0 0 2.5864 5.2989 -6.1760 C 0 0 0 0 0 0 1.4877 3.1116 -5.8439 C 0 0 0 0 0 0 1.5609 1.6983 -5.2092 C 0 0 0 0 0 0 2.1752 1.7813 -3.9338 O 0 0 0 0 0 0 1.4589 2.1695 -2.8552 C 0 0 0 0 0 0 0.2349 2.2827 -2.8422 O 0 0 0 0 0 0 2.3714 2.6799 -1.7263 C 0 0 2 0 0 0 3.3629 1.5691 -1.2332 C 0 0 0 0 0 0 3.2847 1.4566 0.3059 C 0 0 2 0 0 0 1.8517 1.0924 0.6479 C 0 0 0 0 0 0 1.4335 -0.0686 1.3231 C 0 0 0 0 0 0 0.0543 -0.2508 1.5614 C 0 0 0 0 0 0 -0.8823 0.7161 1.1294 C 0 0 0 0 0 0 -0.4522 1.8780 0.4535 C 0 0 0 0 0 0 0.9248 2.0494 0.2206 C 0 0 0 0 0 0 1.5726 3.2248 -0.5001 C 0 0 1 0 0 0 2.6088 3.8182 0.4683 C 0 0 0 0 0 0 3.5623 2.8536 0.8869 C 0 0 0 0 0 0 4.6285 3.1444 1.7468 C 0 0 0 0 0 0 4.6650 4.4995 2.1611 C 0 0 0 0 0 0 3.7076 5.4650 1.7423 C 0 0 0 0 0 0 2.6322 5.1594 0.8711 C 0 0 0 0 0 0 3.1113 3.7619 -2.3960 C 0 0 0 0 0 0 3.6788 4.5919 -2.9778 N 0 0 0 0 0 0 3.5782 3.1802 -7.6809 H 0 0 0 0 0 0 4.7743 3.8320 -6.5592 H 0 0 0 0 0 0 4.0929 2.2438 -6.2716 H 0 0 0 0 0 0 1.8634 5.7735 -5.5103 H 0 0 0 0 0 0 3.5220 5.8523 -6.0759 H 0 0 0 0 0 0 2.2314 5.4143 -7.2016 H 0 0 0 0 0 0 1.1226 3.0311 -6.8693 H 0 0 0 0 0 0 0.7328 3.6871 -5.3045 H 0 0 0 0 0 0 2.1562 1.0327 -5.8344 H 0 0 0 0 0 0 0.5683 1.2491 -5.1405 H 0 0 0 0 0 0 4.3848 1.8139 -1.5252 H 0 0 0 0 0 0 3.1410 0.5964 -1.6750 H 0 0 0 0 0 0 3.9834 0.7170 0.7004 H 0 0 0 0 0 0 2.1489 -0.8043 1.6618 H 0 0 0 0 0 0 -0.2885 -1.1324 2.0844 H 0 0 0 0 0 0 -1.9350 0.5660 1.3234 H 0 0 0 0 0 0 -1.1692 2.6166 0.1250 H 0 0 0 0 0 0 0.8294 3.9722 -0.7826 H 0 0 0 0 0 0 5.3497 2.4096 2.0752 H 0 0 0 0 0 0 5.4519 4.8122 2.8330 H 0 0 0 0 0 0 3.8030 6.4769 2.1102 H 0 0 0 0 0 0 1.9049 5.8942 0.5569 H 0 0 0 0 0 0 2.7762 3.8710 -5.8228 N 0 3 0 0 0 0 3.1158 3.9002 -4.8633 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 48 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 3 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03861931 > 8_R_6_24_17_9 > 10_ANS_9_11_19_38 > 17_ANR_8_16_18_43 > 62.196 > 0.000101384 > 1 > 8_R_6_24_17_9 > 10_ANS_9_11_19_38 > 17_ANR_8_16_18_43 > 8_R_6_24_17_9 > 10_ANS_9_11_19_38 > 17_ANR_8_16_18_43 > ZINC03861931-2055 $$$$ ZINC03861932 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -6.5298 8.9635 3.9594 C 0 0 0 0 0 0 -5.6839 8.8714 5.2191 C 0 0 0 0 0 0 -6.0951 9.5992 6.3563 C 0 0 0 0 0 0 -5.3690 9.5196 7.5586 C 0 0 0 0 0 0 -4.2243 8.7069 7.6327 C 0 0 0 0 0 0 -3.8042 7.9806 6.5032 C 0 0 0 0 0 0 -4.5210 8.0603 5.2883 C 0 0 0 0 0 0 -4.0830 7.3650 4.2143 N 0 0 0 0 0 0 -3.4921 8.0688 3.0796 C 0 0 0 0 0 0 -3.7431 7.3200 1.7609 C 0 0 0 0 0 0 -4.0106 5.2067 3.0024 C 0 0 0 0 0 0 -3.7616 5.9453 4.3272 C 0 0 0 0 0 0 -3.4324 5.1666 0.5841 C 0 0 0 0 0 0 -2.7047 3.8501 0.6166 C 0 0 0 0 0 0 -1.3624 3.6494 0.8048 C 0 0 0 0 0 0 -1.1098 2.2414 0.7530 C 0 0 0 0 0 0 0.0347 1.4159 0.8748 C 0 0 0 0 0 0 -0.0655 0.0145 0.7743 C 0 0 0 0 0 0 -1.3134 -0.5939 0.5494 C 0 0 0 0 0 0 -2.4672 0.2013 0.4265 C 0 0 0 0 0 0 -2.3664 1.6018 0.5280 C 0 0 0 0 0 0 -3.3273 2.6110 0.4546 N 0 0 0 0 0 0 -4.7500 2.3979 0.2317 C 0 0 0 0 0 0 -0.3480 4.6113 1.0448 C 0 0 0 0 0 0 0.3507 5.4956 1.2900 N 0 0 0 0 0 0 -6.5886 8.0006 3.4532 H 0 0 0 0 0 0 -7.5494 9.2676 4.1986 H 0 0 0 0 0 0 -6.1133 9.7006 3.2737 H 0 0 0 0 0 0 -6.9779 10.2215 6.3167 H 0 0 0 0 0 0 -5.6927 10.0798 8.4249 H 0 0 0 0 0 0 -3.6660 8.6453 8.5560 H 0 0 0 0 0 0 -2.9139 7.3748 6.5807 H 0 0 0 0 0 0 -2.4200 8.1726 3.2586 H 0 0 0 0 0 0 -3.8801 9.0868 3.0129 H 0 0 0 0 0 0 -3.1923 7.8141 0.9586 H 0 0 0 0 0 0 -4.8019 7.3780 1.5009 H 0 0 0 0 0 0 -5.0837 5.1555 2.8079 H 0 0 0 0 0 0 -3.6610 4.1777 3.1005 H 0 0 0 0 0 0 -2.7188 5.8400 4.6328 H 0 0 0 0 0 0 -4.3623 5.4917 5.1191 H 0 0 0 0 0 0 -2.9966 5.7758 -0.2101 H 0 0 0 0 0 0 -4.4820 5.0412 0.3159 H 0 0 0 0 0 0 1.0062 1.8591 1.0439 H 0 0 0 0 0 0 0.8209 -0.6002 0.8664 H 0 0 0 0 0 0 -1.3825 -1.6712 0.4698 H 0 0 0 0 0 0 -3.4184 -0.2782 0.2517 H 0 0 0 0 0 0 -5.3315 2.8521 1.0340 H 0 0 0 0 0 0 -5.0460 2.8302 -0.7250 H 0 0 0 0 0 0 -4.9859 1.3339 0.2081 H 0 0 0 0 0 0 -3.3322 5.8972 1.8731 N 0 3 0 0 0 0 -2.3527 5.9299 2.1205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 50 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 50 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 3 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03861932 > 40.7411 > 4.80252e-05 > 1 > ZINC03861932-2056 $$$$ ZINC03861942 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.6807 -0.4815 3.9781 C 0 0 0 0 0 0 3.0117 0.8545 3.3079 C 0 0 0 0 0 0 2.0042 1.1615 2.3609 O 0 0 0 0 0 0 2.0874 2.2958 1.6460 C 0 0 0 0 0 0 2.9976 3.1251 1.7440 O 0 0 0 0 0 0 0.9746 2.4690 0.7059 C 0 0 0 0 0 0 0.6831 3.5035 -0.1608 C 0 0 0 0 0 0 -0.5073 3.1449 -0.8914 C 0 0 0 0 0 0 -1.3231 3.6635 -1.9270 C 0 0 0 0 0 0 -2.4612 2.9608 -2.3825 C 0 0 0 0 0 0 -2.8090 1.7161 -1.8183 C 0 0 0 0 0 0 -2.0121 1.1669 -0.7963 C 0 0 0 0 0 0 -0.8861 1.8828 -0.3600 C 0 0 0 0 0 0 0.0158 1.4892 0.6078 O 0 0 0 0 0 0 1.4927 4.6671 -0.3073 N 0 0 0 0 0 0 1.0909 5.9097 -0.6077 C 0 0 0 0 0 0 -0.0710 6.2234 -0.8419 O 0 0 0 0 0 0 2.1737 6.9920 -0.6259 C 0 0 0 0 0 0 1.5799 8.3988 -0.8804 C 0 0 0 0 0 0 3.2747 9.8065 0.2768 C 0 0 0 0 0 0 4.3961 10.8407 0.0718 C 0 0 0 0 0 0 3.8659 12.1053 -0.6165 C 0 0 0 0 0 0 3.1508 11.7355 -1.9224 C 0 0 0 0 0 0 2.0543 10.6842 -1.6756 C 0 0 0 0 0 0 1.7197 -0.4365 4.4913 H 0 0 0 0 0 0 2.6317 -1.2873 3.2451 H 0 0 0 0 0 0 3.4399 -0.7461 4.7143 H 0 0 0 0 0 0 3.9819 0.7962 2.8123 H 0 0 0 0 0 0 3.0713 1.6460 4.0565 H 0 0 0 0 0 0 -1.0783 4.6135 -2.3734 H 0 0 0 0 0 0 -3.0740 3.3797 -3.1698 H 0 0 0 0 0 0 -3.6823 1.1839 -2.1722 H 0 0 0 0 0 0 -2.2527 0.2116 -0.3542 H 0 0 0 0 0 0 2.4528 4.5537 -0.0084 H 0 0 0 0 0 0 2.6956 6.9505 0.3301 H 0 0 0 0 0 0 2.8936 6.7340 -1.4035 H 0 0 0 0 0 0 1.0005 8.3583 -1.8059 H 0 0 0 0 0 0 0.8687 8.6605 -0.0935 H 0 0 0 0 0 0 2.5381 10.1930 0.9845 H 0 0 0 0 0 0 3.7050 8.9149 0.7331 H 0 0 0 0 0 0 5.2034 10.4080 -0.5219 H 0 0 0 0 0 0 4.8393 11.1045 1.0341 H 0 0 0 0 0 0 4.6852 12.7985 -0.8173 H 0 0 0 0 0 0 3.1784 12.6314 0.0488 H 0 0 0 0 0 0 3.8752 11.3613 -2.6480 H 0 0 0 0 0 0 2.7137 12.6308 -2.3689 H 0 0 0 0 0 0 1.5993 10.4170 -2.6314 H 0 0 0 0 0 0 1.2590 11.1117 -1.0611 H 0 0 0 0 0 0 2.6055 9.4695 -1.0119 N 0 3 0 0 0 0 3.3192 9.1176 -1.6349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03861942 > 51.0708 > 7.6696e-05 > 1 > ZINC03861942-2057 $$$$ ZINC03861945 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.3849 -4.1073 0.5385 C 0 0 0 0 0 0 1.5754 -4.0752 -1.6268 C 0 0 1 0 0 0 2.4247 -4.4560 -1.0558 H 0 0 0 0 0 0 1.7069 -4.6720 -3.0439 C 0 0 0 0 0 0 1.5431 -6.1843 -3.0295 C 0 0 0 0 0 0 0.1536 -6.4942 -2.4904 C 0 0 0 0 0 0 -0.0539 -5.9544 -1.0554 C 0 0 2 0 0 0 0.6276 -6.5063 -0.4035 H 0 0 0 0 0 0 -1.5293 -6.2299 -0.6326 C 0 0 0 0 0 0 -1.8097 -7.6861 -0.2252 C 0 0 0 0 0 0 -0.8605 -8.4520 -0.0679 O 0 0 0 0 0 0 -3.2301 -8.0912 -0.0303 C 0 0 0 0 0 0 -4.2994 -7.1647 -0.1127 C 0 0 0 0 0 0 -5.6285 -7.5900 0.0830 C 0 0 0 0 0 0 -5.9044 -8.9405 0.3650 C 0 0 0 0 0 0 -4.8504 -9.8677 0.4537 C 0 0 0 0 0 0 -3.5214 -9.4447 0.2586 C 0 0 0 0 0 0 1.7131 -2.5283 -1.6927 C 0 0 0 0 0 0 0.5891 -1.7704 -2.4401 C 0 0 2 0 0 0 0.6221 -2.0126 -3.5038 H 0 0 0 0 0 0 0.7698 -0.2703 -2.3068 C 0 0 0 0 0 0 1.3889 0.4600 -3.3441 C 0 0 0 0 0 0 1.5635 1.8525 -3.2247 C 0 0 0 0 0 0 1.1218 2.5220 -2.0679 C 0 0 0 0 0 0 0.5059 1.7992 -1.0288 C 0 0 0 0 0 0 0.3307 0.4068 -1.1467 C 0 0 0 0 0 0 -0.6779 -2.1823 -1.9547 O 0 0 0 0 0 0 0.4254 -3.0255 0.6568 H 0 0 0 0 0 0 -0.4859 -4.4187 1.1103 H 0 0 0 0 0 0 1.2601 -4.5340 1.0314 H 0 0 0 0 0 0 0.9667 -4.2458 -3.7219 H 0 0 0 0 0 0 2.6822 -4.4200 -3.4651 H 0 0 0 0 0 0 2.3132 -6.6576 -2.4174 H 0 0 0 0 0 0 1.6543 -6.5867 -4.0382 H 0 0 0 0 0 0 0.0060 -7.5759 -2.5112 H 0 0 0 0 0 0 -0.5970 -6.0798 -3.1663 H 0 0 0 0 0 0 -1.8390 -5.6280 0.2172 H 0 0 0 0 0 0 -2.1991 -5.9630 -1.4503 H 0 0 0 0 0 0 -4.1325 -6.1194 -0.3213 H 0 0 0 0 0 0 -6.4423 -6.8812 0.0189 H 0 0 0 0 0 0 -6.9243 -9.2663 0.5155 H 0 0 0 0 0 0 -5.0616 -10.9053 0.6725 H 0 0 0 0 0 0 -2.7246 -10.1730 0.3321 H 0 0 0 0 0 0 2.6600 -2.2843 -2.1783 H 0 0 0 0 0 0 1.8264 -2.1138 -0.6917 H 0 0 0 0 0 0 1.7354 -0.0368 -4.2392 H 0 0 0 0 0 0 2.0366 2.4108 -4.0207 H 0 0 0 0 0 0 1.2560 3.5911 -1.9779 H 0 0 0 0 0 0 0.1689 2.3173 -0.1417 H 0 0 0 0 0 0 -0.1413 -0.1342 -0.3395 H 0 0 0 0 0 0 -1.3104 -1.5609 -2.3069 H 0 0 0 0 0 0 0.3290 -4.5063 -0.8990 N 0 3 1 0 0 0 -0.3965 -3.9290 -1.3249 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03861945 > 2_S_52_18_4_3 > 7_R_52_9_6_8 > 19_R_27_21_18_20 > 52_S_7_2_1_53 > 51.3378 > 8.78732e-05 > 1 > 2_S_52_18_4_3 > 7_R_52_9_6_8 > 19_R_27_21_18_20 > 52_S_7_2_1_53 > 2_S_52_18_4_3 > 7_R_52_9_6_8 > 19_R_27_21_18_20 > 52_S_7_2_1_53 > ZINC03861945-2058 $$$$ ZINC03861947 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.7042 1.3670 3.4659 C 0 0 0 0 0 0 -1.4240 2.1437 2.3539 C 0 0 0 0 0 0 -1.5516 1.3525 1.0357 C 0 0 2 0 0 0 -1.9680 0.3778 1.3006 H 0 0 0 0 0 0 -0.1821 1.1125 0.3250 C 0 0 0 0 0 0 -1.2788 0.8714 -1.8403 C 0 0 0 0 0 0 -2.6701 1.0627 -1.1808 C 0 0 0 0 0 0 -2.5417 2.0099 0.0329 C 0 0 2 0 0 0 -3.5192 2.1729 0.4918 H 0 0 0 0 0 0 -1.9550 3.3370 -0.5054 C 0 0 0 0 0 0 -0.5166 3.0913 -1.0436 C 0 0 2 0 0 0 0.1759 3.5223 -0.3166 H 0 0 0 0 0 0 -0.1646 3.7476 -2.4009 C 0 0 1 0 0 0 -0.8301 3.4073 -3.1913 H 0 0 0 0 0 0 -0.1685 5.2713 -2.3316 C 0 0 0 0 0 0 0.9754 5.9136 -1.8142 C 0 0 0 0 0 0 0.9958 7.3139 -1.7348 C 0 0 0 0 0 0 -0.0347 8.0755 -2.1283 N 0 0 0 0 0 0 -1.1340 7.4927 -2.6375 C 0 0 0 0 0 0 -1.2541 6.0792 -2.7666 C 0 0 0 0 0 0 -2.4407 5.5378 -3.3207 C 0 0 0 0 0 0 -3.5035 6.3620 -3.7295 C 0 0 0 0 0 0 -3.3783 7.7623 -3.5908 C 0 0 0 0 0 0 -2.2011 8.3081 -3.0507 C 0 0 0 0 0 0 -4.6084 5.7232 -4.2423 O 0 0 0 0 0 0 -5.6928 6.5182 -4.7040 C 0 0 0 0 0 0 -6.7777 5.5852 -5.2439 C 0 0 0 0 0 0 1.1162 3.2476 -2.7374 O 0 0 0 0 0 0 -0.6750 1.9526 4.3862 H 0 0 0 0 0 0 -1.2182 0.4327 3.6962 H 0 0 0 0 0 0 0.3262 1.1273 3.2038 H 0 0 0 0 0 0 -0.9129 3.0930 2.1892 H 0 0 0 0 0 0 -2.4212 2.4012 2.7157 H 0 0 0 0 0 0 0.0612 0.0484 0.3212 H 0 0 0 0 0 0 0.6354 1.6016 0.8577 H 0 0 0 0 0 0 -1.0175 -0.1881 -1.8660 H 0 0 0 0 0 0 -1.2995 1.1954 -2.8813 H 0 0 0 0 0 0 -3.0782 0.0992 -0.8690 H 0 0 0 0 0 0 -3.3815 1.4642 -1.9055 H 0 0 0 0 0 0 -2.6102 3.7244 -1.2841 H 0 0 0 0 0 0 -1.9421 4.1057 0.2692 H 0 0 0 0 0 0 1.8412 5.3625 -1.4724 H 0 0 0 0 0 0 1.8569 7.8350 -1.3406 H 0 0 0 0 0 0 -2.5937 4.4826 -3.4605 H 0 0 0 0 0 0 -4.1654 8.4381 -3.8911 H 0 0 0 0 0 0 -2.1035 9.3786 -2.9486 H 0 0 0 0 0 0 -6.0996 7.1196 -3.8894 H 0 0 0 0 0 0 -5.3626 7.1925 -5.4959 H 0 0 0 0 0 0 -6.3992 4.9813 -6.0688 H 0 0 0 0 0 0 -7.1348 4.9087 -4.4674 H 0 0 0 0 0 0 -7.6327 6.1535 -5.6112 H 0 0 0 0 0 0 1.4621 3.8057 -3.4275 H 0 0 0 0 0 0 -0.2439 1.6237 -1.0723 N 0 3 1 0 0 0 0.6572 1.5356 -1.5330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03861947 > 3_S_5_8_2_4 > 8_R_3_10_7_9 > 11_R_53_13_10_12 > 13_R_28_11_15_14 > 53_R_11_5_6_54 > 23.2434 > 9.88162e-05 > 1 > 3_S_5_8_2_4 > 8_R_3_10_7_9 > 11_R_53_13_10_12 > 13_R_28_11_15_14 > 53_R_11_5_6_54 > 3_S_5_8_2_4 > 8_R_3_10_7_9 > 11_R_53_13_10_12 > 13_R_28_11_15_14 > 53_R_11_5_6_54 > ZINC03861947-2059 $$$$ ZINC03861952 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.6186 0.0624 0.2109 C 0 0 0 0 0 0 2.4389 0.2923 1.1738 C 0 0 0 0 0 0 0.9889 1.6656 -0.3256 C 0 0 0 0 0 0 0.1073 2.9273 -0.3728 C 0 0 0 0 0 0 0.9343 4.1958 -0.1078 C 0 0 0 0 0 0 1.7041 4.0735 1.2205 C 0 0 1 0 0 0 0.9957 4.0189 2.0497 H 0 0 0 0 0 0 2.5549 2.7873 1.2282 C 0 0 0 0 0 0 2.5723 5.1795 1.3775 O 0 0 0 0 0 0 2.1276 6.2979 1.9839 C 0 0 0 0 0 0 1.0102 6.4074 2.4898 O 0 0 0 0 0 0 3.1656 7.4383 1.9546 C 0 0 0 0 0 0 3.5998 7.7941 0.5317 C 0 0 0 0 0 0 2.6553 8.0509 -0.4910 C 0 0 0 0 0 0 3.0845 8.3691 -1.7939 C 0 0 0 0 0 0 4.4595 8.4359 -2.0863 C 0 0 0 0 0 0 5.4054 8.1888 -1.0739 C 0 0 0 0 0 0 4.9774 7.8709 0.2295 C 0 0 0 0 0 0 2.7844 8.6660 2.7826 C 0 0 0 0 0 0 1.6685 9.4686 2.4486 C 0 0 0 0 0 0 1.3457 10.5999 3.2225 C 0 0 0 0 0 0 2.1369 10.9423 4.3347 C 0 0 0 0 0 0 3.2521 10.1530 4.6719 C 0 0 0 0 0 0 3.5751 9.0210 3.8988 C 0 0 0 0 0 0 4.0898 -0.9000 0.4169 H 0 0 0 0 0 0 4.3963 0.8189 0.3185 H 0 0 0 0 0 0 3.3070 0.0409 -0.8334 H 0 0 0 0 0 0 1.7294 -0.5319 1.0784 H 0 0 0 0 0 0 2.8030 0.2501 2.2021 H 0 0 0 0 0 0 1.6956 1.6829 -1.1576 H 0 0 0 0 0 0 0.3657 0.7796 -0.4629 H 0 0 0 0 0 0 -0.3809 3.0033 -1.3461 H 0 0 0 0 0 0 -0.6960 2.8523 0.3623 H 0 0 0 0 0 0 1.6350 4.3600 -0.9286 H 0 0 0 0 0 0 0.2803 5.0693 -0.0852 H 0 0 0 0 0 0 3.0559 2.6917 2.1930 H 0 0 0 0 0 0 3.3383 2.8687 0.4727 H 0 0 0 0 0 0 4.0448 7.0135 2.4386 H 0 0 0 0 0 0 1.5956 8.0164 -0.2845 H 0 0 0 0 0 0 2.3597 8.5749 -2.5688 H 0 0 0 0 0 0 4.7894 8.6904 -3.0837 H 0 0 0 0 0 0 6.4613 8.2546 -1.2959 H 0 0 0 0 0 0 5.7167 7.6975 0.9985 H 0 0 0 0 0 0 1.0477 9.2219 1.6009 H 0 0 0 0 0 0 0.4910 11.2077 2.9622 H 0 0 0 0 0 0 1.8903 11.8122 4.9268 H 0 0 0 0 0 0 3.8620 10.4202 5.5231 H 0 0 0 0 0 0 4.4393 8.4324 4.1697 H 0 0 0 0 0 0 1.7197 1.5803 0.9687 N 0 3 2 0 0 0 1.0005 1.5846 1.6813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03861952 > 6_S_9_8_5_7 > 49_R_8_3_2_50 > 65.9683 > 7.72414e-05 > 1 > 6_S_9_8_5_7 > 49_R_8_3_2_50 > 6_S_9_8_5_7 > 49_R_8_3_2_50 > ZINC03861952-2060 $$$$ ZINC03861953 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.2879 2.3962 1.0134 C 0 0 0 0 0 0 1.1016 1.3432 0.5582 C 0 0 0 0 0 0 0.5211 0.1196 0.1723 C 0 0 0 0 0 0 -0.8816 -0.0708 0.2321 C 0 0 0 0 0 0 -1.6863 0.9981 0.7005 C 0 0 0 0 0 0 -1.1059 2.2220 1.0866 C 0 0 0 0 0 0 -1.5056 -1.4097 -0.2129 C 0 0 0 0 0 0 -0.9252 -2.5483 0.6544 C 0 0 0 0 0 0 0.2428 -3.2695 0.2942 C 0 0 0 0 0 0 0.7495 -4.2885 1.1239 C 0 0 0 0 0 0 0.1073 -4.5963 2.3362 C 0 0 0 0 0 0 -1.0376 -3.8772 2.7217 C 0 0 0 0 0 0 -1.5443 -2.8597 1.8906 C 0 0 0 0 0 0 -1.3048 -1.5907 -1.7441 C 0 0 0 0 0 0 -1.1350 -2.6836 -2.2863 O 0 0 0 0 0 0 -1.5088 -0.4465 -2.4247 O 0 0 0 0 0 0 -1.4659 -0.4268 -3.8351 C 0 0 1 0 0 0 -0.7922 -1.1993 -4.2117 H 0 0 0 0 0 0 -2.8999 -0.6368 -4.4083 C 0 0 0 0 0 0 -3.3474 1.7607 -4.2379 C 0 0 0 0 0 0 -1.9003 2.0582 -3.7618 C 0 0 0 0 0 0 -0.9404 0.9604 -4.2850 C 0 0 0 0 0 0 -0.9892 1.0048 -5.8301 C 0 0 0 0 0 0 -2.4549 0.8280 -6.3156 C 0 0 0 0 0 0 -2.9164 -1.3947 -0.0682 O 0 0 0 0 0 0 0.7340 3.3315 1.3213 H 0 0 0 0 0 0 2.1742 1.4709 0.5179 H 0 0 0 0 0 0 1.1679 -0.6780 -0.1620 H 0 0 0 0 0 0 -2.7583 0.8890 0.7785 H 0 0 0 0 0 0 -1.7304 3.0248 1.4524 H 0 0 0 0 0 0 0.7720 -3.0550 -0.6220 H 0 0 0 0 0 0 1.6366 -4.8335 0.8334 H 0 0 0 0 0 0 0.4985 -5.3754 2.9753 H 0 0 0 0 0 0 -1.5228 -4.1004 3.6615 H 0 0 0 0 0 0 -2.4106 -2.3049 2.2231 H 0 0 0 0 0 0 -2.9060 -1.4991 -5.0771 H 0 0 0 0 0 0 -3.6112 -0.8689 -3.6131 H 0 0 0 0 0 0 -3.9961 1.5680 -3.3805 H 0 0 0 0 0 0 -3.7660 2.6304 -4.7481 H 0 0 0 0 0 0 -1.8657 2.1163 -2.6716 H 0 0 0 0 0 0 -1.5783 3.0382 -4.1180 H 0 0 0 0 0 0 0.0755 1.1260 -3.9216 H 0 0 0 0 0 0 -0.5806 1.9480 -6.1977 H 0 0 0 0 0 0 -0.3552 0.2206 -6.2482 H 0 0 0 0 0 0 -2.5248 0.0012 -7.0254 H 0 0 0 0 0 0 -2.7877 1.7188 -6.8524 H 0 0 0 0 0 0 -3.1930 -2.2926 -0.1812 H 0 0 0 0 0 0 -3.3498 0.5787 -5.1486 N 0 3 0 0 0 0 -4.2940 0.4289 -5.4821 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 48 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03861953 > 17_R_16_19_22_18 > 95.6038 > 7.64052e-05 > 1 > 17_R_16_19_22_18 > 17_R_16_19_22_18 > ZINC03861953-2061 $$$$ ZINC03861954 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.1593 -0.2304 -4.0819 C 0 0 0 0 0 0 -0.9927 -0.2083 -2.9498 C 0 0 0 0 0 0 -0.4670 0.1513 -1.6941 C 0 0 0 0 0 0 0.9021 0.4848 -1.5421 C 0 0 0 0 0 0 1.7216 0.4792 -2.7008 C 0 0 0 0 0 0 1.1972 0.1179 -3.9570 C 0 0 0 0 0 0 1.4276 0.8929 -0.1482 C 0 0 0 0 0 0 1.2218 2.4101 0.0420 C 0 0 0 0 0 0 1.8278 3.3312 -0.8477 C 0 0 0 0 0 0 1.6630 4.7189 -0.6742 C 0 0 0 0 0 0 0.8863 5.2081 0.3914 C 0 0 0 0 0 0 0.2711 4.3078 1.2798 C 0 0 0 0 0 0 0.4361 2.9198 1.1061 C 0 0 0 0 0 0 2.9175 0.5356 0.1160 C 0 0 0 0 0 0 3.5195 -0.3627 -0.4739 O 0 0 0 0 0 0 3.4214 1.1974 1.1753 O 0 0 0 0 0 0 4.7310 0.9389 1.6332 C 0 0 2 0 0 0 5.3706 0.6136 0.8101 H 0 0 0 0 0 0 4.6935 -0.1493 2.7485 C 0 0 0 0 0 0 6.5692 0.8720 3.9401 C 0 0 0 0 0 0 6.7007 1.9326 2.8118 C 0 0 0 0 0 0 5.3051 2.2507 2.2268 C 0 0 0 0 0 0 4.4061 2.7091 3.4024 C 0 0 0 0 0 0 4.2773 1.5639 4.4423 C 0 0 0 0 0 0 0.7333 0.1502 0.8407 O 0 0 0 0 0 0 -0.5631 -0.5035 -5.0467 H 0 0 0 0 0 0 -2.0397 -0.4590 -3.0467 H 0 0 0 0 0 0 -1.1352 0.1852 -0.8449 H 0 0 0 0 0 0 2.7648 0.7523 -2.6491 H 0 0 0 0 0 0 1.8349 0.1123 -4.8297 H 0 0 0 0 0 0 2.4186 2.9799 -1.6806 H 0 0 0 0 0 0 2.1220 5.4101 -1.3671 H 0 0 0 0 0 0 0.7494 6.2730 0.5179 H 0 0 0 0 0 0 -0.3400 4.6824 2.0888 H 0 0 0 0 0 0 -0.0578 2.2518 1.7967 H 0 0 0 0 0 0 3.6894 -0.5635 2.8601 H 0 0 0 0 0 0 5.3337 -0.9869 2.4667 H 0 0 0 0 0 0 6.8985 1.2890 4.8942 H 0 0 0 0 0 0 7.2204 0.0187 3.7400 H 0 0 0 0 0 0 7.3631 1.5670 2.0247 H 0 0 0 0 0 0 7.1681 2.8400 3.1989 H 0 0 0 0 0 0 5.3702 3.0260 1.4612 H 0 0 0 0 0 0 3.4182 3.0055 3.0427 H 0 0 0 0 0 0 4.8272 3.6003 3.8706 H 0 0 0 0 0 0 3.2398 1.2293 4.5107 H 0 0 0 0 0 0 4.5489 1.9217 5.4373 H 0 0 0 0 0 0 0.7577 -0.7490 0.5469 H 0 0 0 0 0 0 5.1517 0.4204 4.0498 N 0 3 0 0 0 0 5.0872 -0.2961 4.7623 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 48 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03861954 > 17_S_16_19_22_18 > 95.6041 > 7.31234e-05 > 1 > 17_S_16_19_22_18 > 17_S_16_19_22_18 > ZINC03861954-2062 $$$$ ZINC03861963 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -4.3042 6.5168 10.7856 C 0 0 0 0 0 0 -5.3800 6.0487 9.7858 C 0 0 0 0 0 0 -6.2979 7.2537 9.4859 C 0 0 0 0 0 0 -6.2446 4.9531 10.4401 C 0 0 0 0 0 0 -4.7002 5.4831 8.5251 C 0 0 0 0 0 0 -3.8293 4.3743 8.6424 C 0 0 0 0 0 0 -3.1916 3.8281 7.5126 C 0 0 0 0 0 0 -3.4223 4.3747 6.2323 C 0 0 0 0 0 0 -4.2746 5.4882 6.1055 C 0 0 0 0 0 0 -4.9111 6.0341 7.2371 C 0 0 0 0 0 0 -2.7905 3.8837 5.1153 O 0 0 0 0 0 0 -3.0343 2.6241 4.6788 C 0 0 0 0 0 0 -3.8324 1.8452 5.2024 O 0 0 0 0 0 0 -2.2299 2.2659 3.4704 C 0 0 0 0 0 0 -2.3602 0.9720 2.9171 C 0 0 0 0 0 0 -1.6167 0.5954 1.7826 C 0 0 0 0 0 0 -0.7335 1.5142 1.1780 C 0 0 0 0 0 0 -0.5904 2.8061 1.7273 C 0 0 0 0 0 0 -1.3337 3.1792 2.8643 C 0 0 0 0 0 0 0.0555 1.1189 -0.0560 C 0 0 0 0 0 0 0.3462 1.6225 -2.4513 C 0 0 0 0 0 0 -1.8855 1.0272 -1.6034 C 0 0 0 0 0 0 -3.6631 7.2808 10.3442 H 0 0 0 0 0 0 -4.7531 6.9450 11.6825 H 0 0 0 0 0 0 -3.6606 5.6999 11.1115 H 0 0 0 0 0 0 -7.1057 6.9860 8.8037 H 0 0 0 0 0 0 -6.7653 7.6307 10.3963 H 0 0 0 0 0 0 -5.7437 8.0848 9.0480 H 0 0 0 0 0 0 -5.6529 4.0944 10.7568 H 0 0 0 0 0 0 -6.7604 5.3276 11.3250 H 0 0 0 0 0 0 -7.0048 4.5874 9.7488 H 0 0 0 0 0 0 -3.6417 3.9297 9.6084 H 0 0 0 0 0 0 -2.5302 2.9827 7.6334 H 0 0 0 0 0 0 -4.4471 5.9282 5.1346 H 0 0 0 0 0 0 -5.5601 6.8825 7.0863 H 0 0 0 0 0 0 -3.0335 0.2568 3.3727 H 0 0 0 0 0 0 -1.7345 -0.4061 1.3921 H 0 0 0 0 0 0 0.0944 3.5236 1.2968 H 0 0 0 0 0 0 -1.2028 4.1734 3.2701 H 0 0 0 0 0 0 0.1560 0.0330 -0.1128 H 0 0 0 0 0 0 1.0668 1.5158 0.0534 H 0 0 0 0 0 0 0.6144 0.5984 -2.7180 H 0 0 0 0 0 0 -0.1104 2.0897 -3.3255 H 0 0 0 0 0 0 1.2670 2.1677 -2.2366 H 0 0 0 0 0 0 -2.6056 1.1815 -0.7984 H 0 0 0 0 0 0 -2.3205 1.4633 -2.5042 H 0 0 0 0 0 0 -1.7849 -0.0474 -1.7653 H 0 0 0 0 0 0 -0.5753 1.6518 -1.2903 N 0 3 0 0 0 0 -0.7665 2.6256 -1.0937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 48 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 48 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03861963 > 36.1448 > 7.07987e-05 > 1 > ZINC03861963-2063 $$$$ ZINC03861970 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.6913 9.2371 8.4356 C 0 0 0 0 0 0 -2.6293 8.2652 7.7153 C 0 0 0 0 0 0 -2.3074 8.2433 6.3336 O 0 0 0 0 0 0 -3.0069 7.4524 5.5132 C 0 0 0 0 0 0 -3.9218 6.7010 5.8432 O 0 0 0 0 0 0 -2.5320 7.5506 4.0575 C 0 0 0 0 0 0 -3.4794 6.8181 3.0850 C 0 0 0 0 0 0 -2.9609 6.8859 1.6408 C 0 0 0 0 0 0 -0.6335 7.0356 2.4394 C 0 0 0 0 0 0 -1.1060 6.9889 3.9028 C 0 0 0 0 0 0 -1.1176 6.2588 0.1272 C 0 0 0 0 0 0 0.0758 5.3187 -0.0162 C 0 0 0 0 0 0 -0.0940 3.9063 -0.0643 C 0 0 0 0 0 0 -1.3707 3.2921 0.0157 C 0 0 0 0 0 0 -1.4985 1.8906 -0.0268 C 0 0 0 0 0 0 -0.3574 1.0799 -0.1507 C 0 0 0 0 0 0 0.9149 1.6713 -0.2347 C 0 0 0 0 0 0 1.0508 3.0738 -0.1923 C 0 0 0 0 0 0 2.3371 3.6392 -0.2786 C 0 0 0 0 0 0 2.5021 5.0325 -0.2288 C 0 0 0 0 0 0 1.3795 5.8680 -0.0921 C 0 0 0 0 0 0 1.5625 7.2178 -0.0050 O 0 0 0 0 0 0 -0.6499 8.9337 8.3274 H 0 0 0 0 0 0 -1.7918 10.2479 8.0397 H 0 0 0 0 0 0 -1.9178 9.2740 9.5015 H 0 0 0 0 0 0 -3.6670 8.5746 7.8501 H 0 0 0 0 0 0 -2.5288 7.2638 8.1368 H 0 0 0 0 0 0 -2.5226 8.6116 3.8038 H 0 0 0 0 0 0 -4.4766 7.2602 3.1386 H 0 0 0 0 0 0 -3.5987 5.7751 3.3864 H 0 0 0 0 0 0 -2.9700 7.9195 1.2883 H 0 0 0 0 0 0 -3.6398 6.3279 0.9932 H 0 0 0 0 0 0 0.3546 6.5777 2.3847 H 0 0 0 0 0 0 -0.5135 8.0713 2.1154 H 0 0 0 0 0 0 -0.4107 7.5572 4.5242 H 0 0 0 0 0 0 -1.0673 5.9625 4.2739 H 0 0 0 0 0 0 -0.8832 7.2599 -0.2376 H 0 0 0 0 0 0 -1.9129 5.9121 -0.5330 H 0 0 0 0 0 0 -2.2840 3.8578 0.0987 H 0 0 0 0 0 0 -2.4752 1.4296 0.0280 H 0 0 0 0 0 0 -0.4564 0.0036 -0.1875 H 0 0 0 0 0 0 1.7861 1.0386 -0.3345 H 0 0 0 0 0 0 3.2064 3.0044 -0.3806 H 0 0 0 0 0 0 3.5003 5.4432 -0.2882 H 0 0 0 0 0 0 2.4486 7.4904 -0.2139 H 0 0 0 0 0 0 -1.5856 6.3313 1.5352 N 0 3 0 0 0 0 -1.6252 5.3726 1.8534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 46 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 46 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03861970 > 18.3707 > 5.92789e-05 > 1 > ZINC03861970-2064 $$$$ ZINC03861983 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.5302 -0.2734 0.3697 C 0 0 0 0 0 0 2.3344 1.1247 0.0486 N 0 0 0 0 0 0 1.1147 1.7962 0.1028 C 0 0 0 0 0 0 1.0302 3.1118 -0.2205 C 0 0 0 0 0 0 2.1881 3.8872 -0.6426 C 0 0 0 0 0 0 2.1129 5.0791 -0.9418 O 0 0 0 0 0 0 3.3967 3.1653 -0.6804 N 0 0 0 0 0 0 3.5147 1.8069 -0.3399 C 0 0 0 0 0 0 4.6052 1.2314 -0.3789 O 0 0 0 0 0 0 4.6146 3.8415 -1.0786 C 0 0 0 0 0 0 -0.0112 1.0832 0.5161 N 0 0 0 0 0 0 -1.4122 1.4318 0.3452 C 0 0 0 0 0 0 -2.0059 1.9839 1.6493 C 0 0 0 0 0 0 -3.5027 2.3089 1.4914 C 0 0 0 0 0 0 -3.7235 0.5736 -0.2520 C 0 0 0 0 0 0 -2.2306 0.2180 -0.1177 C 0 0 0 0 0 0 -5.7373 1.3607 0.9425 C 0 0 0 0 0 0 -6.3358 1.5096 2.3277 C 0 0 0 0 0 0 -6.5669 0.3660 3.1237 C 0 0 0 0 0 0 -7.1043 0.5041 4.4179 C 0 0 0 0 0 0 -7.4155 1.7817 4.9197 C 0 0 0 0 0 0 -7.1958 2.9231 4.1260 C 0 0 0 0 0 0 -6.6592 2.7891 2.8312 C 0 0 0 0 0 0 3.0016 -0.7482 -0.4939 H 0 0 0 0 0 0 3.1781 -0.3152 1.2476 H 0 0 0 0 0 0 1.5802 -0.7587 0.5738 H 0 0 0 0 0 0 0.0927 3.6401 -0.1657 H 0 0 0 0 0 0 5.0323 3.2894 -1.9225 H 0 0 0 0 0 0 4.4181 4.8713 -1.3761 H 0 0 0 0 0 0 5.2887 3.8198 -0.2206 H 0 0 0 0 0 0 0.1858 0.1386 0.8199 H 0 0 0 0 0 0 -1.4908 2.1937 -0.4321 H 0 0 0 0 0 0 -1.8650 1.2668 2.4603 H 0 0 0 0 0 0 -1.4667 2.8846 1.9496 H 0 0 0 0 0 0 -3.6306 3.1359 0.7903 H 0 0 0 0 0 0 -3.8846 2.6541 2.4533 H 0 0 0 0 0 0 -3.8600 1.3001 -1.0559 H 0 0 0 0 0 0 -4.2777 -0.3209 -0.5423 H 0 0 0 0 0 0 -1.8520 -0.1386 -1.0779 H 0 0 0 0 0 0 -2.1085 -0.6100 0.5831 H 0 0 0 0 0 0 -5.9551 2.2404 0.3334 H 0 0 0 0 0 0 -6.2342 0.5188 0.4563 H 0 0 0 0 0 0 -6.3495 -0.6271 2.7558 H 0 0 0 0 0 0 -7.2884 -0.3695 5.0287 H 0 0 0 0 0 0 -7.8339 1.8860 5.9118 H 0 0 0 0 0 0 -7.4480 3.9012 4.5130 H 0 0 0 0 0 0 -6.5072 3.6790 2.2361 H 0 0 0 0 0 0 -4.2727 1.1232 1.0179 N 0 3 0 0 0 0 -4.1621 0.4091 1.7255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 48 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03861983 > 44.5837 > 7.31575e-05 > 1 > ZINC03861983-2065 $$$$ ZINC03862011 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.2315 5.5006 5.6948 C 0 0 0 0 0 0 -4.7073 4.1925 5.5178 O 0 0 0 0 0 0 -4.0995 3.8896 4.3201 C 0 0 0 0 0 0 -3.5576 2.5976 4.1908 C 0 0 0 0 0 0 -2.9188 2.1952 3.0034 C 0 0 0 0 0 0 -2.8076 3.0858 1.9090 C 0 0 0 0 0 0 -3.3513 4.3870 2.0392 C 0 0 0 0 0 0 -3.9901 4.7850 3.2294 C 0 0 0 0 0 0 -2.1671 2.6798 0.6937 N 0 0 0 0 0 0 -1.0210 1.9795 0.6190 C 0 0 0 0 0 0 -0.3330 1.5732 1.5477 O 0 0 0 0 0 0 -0.6472 1.6805 -0.8288 C 0 0 0 0 0 0 -1.7393 2.4072 -1.6244 C 0 0 2 0 0 0 -1.3361 3.2588 -2.1758 H 0 0 0 0 0 0 -2.6491 2.9284 -0.5325 C 0 0 0 0 0 0 -3.7589 3.3559 -0.8410 O 0 0 0 0 0 0 -1.9600 1.1514 -3.7715 C 0 0 0 0 0 0 -2.9293 0.3401 -4.6495 C 0 0 0 0 0 0 -2.3123 -0.0196 -5.9869 C 0 0 0 0 0 0 -1.9650 -1.3545 -6.2884 C 0 0 0 0 0 0 -1.3972 -1.6681 -7.5392 C 0 0 0 0 0 0 -1.1763 -0.6530 -8.4906 C 0 0 0 0 0 0 -1.5231 0.6791 -8.1926 C 0 0 0 0 0 0 -2.0900 0.9934 -6.9440 C 0 0 0 0 0 0 -2.4134 2.2740 -6.6445 F 0 0 0 0 0 0 -4.4517 6.2583 5.6072 H 0 0 0 0 0 0 -6.0252 5.7126 4.9773 H 0 0 0 0 0 0 -5.6602 5.5840 6.6935 H 0 0 0 0 0 0 -3.6319 1.9088 5.0202 H 0 0 0 0 0 0 -2.5148 1.1939 2.9574 H 0 0 0 0 0 0 -3.2886 5.1025 1.2321 H 0 0 0 0 0 0 -4.3899 5.7862 3.2828 H 0 0 0 0 0 0 -0.6295 0.6018 -0.9874 H 0 0 0 0 0 0 0.3470 2.0789 -1.0375 H 0 0 0 0 0 0 -1.6342 2.0487 -4.3005 H 0 0 0 0 0 0 -1.0632 0.5615 -3.5731 H 0 0 0 0 0 0 -3.2416 -0.5738 -4.1415 H 0 0 0 0 0 0 -3.8389 0.9105 -4.8481 H 0 0 0 0 0 0 -2.1340 -2.1501 -5.5766 H 0 0 0 0 0 0 -1.1343 -2.6906 -7.7753 H 0 0 0 0 0 0 -0.7439 -0.8964 -9.4513 H 0 0 0 0 0 0 -1.3560 1.4588 -8.9220 H 0 0 0 0 0 0 -2.5852 1.5552 -2.4944 N 0 3 0 0 0 0 -3.4044 2.1246 -2.6912 H 0 0 0 0 0 0 -2.9119 0.7487 -1.9808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 43 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862011 > 13_R_43_15_12_14 > 19.9622 > 6.15464e-05 > 1 > 13_R_43_15_12_14 > 13_R_43_15_12_14 > ZINC03862011-2066 $$$$ ZINC03862012 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.9529 5.3001 7.7226 C 0 0 0 0 0 0 0.9307 5.6006 6.7832 O 0 0 0 0 0 0 0.6969 4.7032 5.7656 C 0 0 0 0 0 0 -0.3066 5.0404 4.8387 C 0 0 0 0 0 0 -0.6164 4.1874 3.7633 C 0 0 0 0 0 0 0.0764 2.9648 3.5930 C 0 0 0 0 0 0 1.0859 2.6249 4.5255 C 0 0 0 0 0 0 1.3941 3.4828 5.5987 C 0 0 0 0 0 0 -0.2325 2.0884 2.5032 N 0 0 0 0 0 0 0.6818 1.5015 1.7106 C 0 0 0 0 0 0 1.8992 1.6320 1.7569 O 0 0 0 0 0 0 0.0188 0.6403 0.6410 C 0 0 0 0 0 0 -1.4713 0.7442 0.9911 C 0 0 1 0 0 0 -1.8643 -0.2047 1.3608 H 0 0 0 0 0 0 -1.4733 1.7395 2.1318 C 0 0 0 0 0 0 -2.5450 2.2252 2.4866 O 0 0 0 0 0 0 -2.7181 0.3782 -1.1395 C 0 0 0 0 0 0 -3.6598 1.0342 -2.1648 C 0 0 0 0 0 0 -3.9711 0.1027 -3.3195 C 0 0 0 0 0 0 -5.2588 -0.4552 -3.4737 C 0 0 0 0 0 0 -5.5273 -1.3147 -4.5575 C 0 0 0 0 0 0 -4.5142 -1.6175 -5.4883 C 0 0 0 0 0 0 -3.2292 -1.0611 -5.3370 C 0 0 0 0 0 0 -2.9601 -0.2029 -4.2552 C 0 0 0 0 0 0 -1.7234 0.3257 -4.0939 F 0 0 0 0 0 0 1.7362 4.3803 8.2674 H 0 0 0 0 0 0 2.9268 5.2136 7.2387 H 0 0 0 0 0 0 2.0190 6.1069 8.4526 H 0 0 0 0 0 0 -0.8429 5.9708 4.9593 H 0 0 0 0 0 0 -1.3929 4.4957 3.0792 H 0 0 0 0 0 0 1.6445 1.7043 4.4312 H 0 0 0 0 0 0 2.1739 3.1823 6.2819 H 0 0 0 0 0 0 0.3887 -0.3835 0.7158 H 0 0 0 0 0 0 0.2673 1.0278 -0.3478 H 0 0 0 0 0 0 -1.8067 0.0319 -1.6296 H 0 0 0 0 0 0 -3.1997 -0.5041 -0.7135 H 0 0 0 0 0 0 -4.5930 1.3444 -1.6915 H 0 0 0 0 0 0 -3.2089 1.9368 -2.5818 H 0 0 0 0 0 0 -6.0527 -0.2293 -2.7758 H 0 0 0 0 0 0 -6.5141 -1.7404 -4.6813 H 0 0 0 0 0 0 -4.7235 -2.2744 -6.3213 H 0 0 0 0 0 0 -2.4514 -1.2913 -6.0512 H 0 0 0 0 0 0 -2.3472 1.3160 -0.0592 N 0 3 0 0 0 0 -1.9237 2.1485 -0.4457 H 0 0 0 0 0 0 -3.1840 1.6142 0.4349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 43 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862012 > 13_S_43_15_12_14 > 19.8448 > 0.000116429 > 1 > 13_S_43_15_12_14 > 13_S_43_15_12_14 > ZINC03862012-2067 $$$$ ZINC03862017 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.6199 -5.7823 1.9438 C 0 0 0 0 0 0 -0.3644 -5.3922 0.4824 C 0 0 0 0 0 0 0.5718 -4.3252 0.4016 O 0 0 0 0 0 0 0.1469 -3.0406 0.4227 C 0 0 0 0 0 0 -1.0369 -2.7193 0.5285 O 0 0 0 0 0 0 1.2599 -2.0490 0.3121 C 0 0 0 0 0 0 1.1048 -0.6299 0.2213 C 0 0 0 0 0 0 2.3591 0.0190 0.1294 C 0 0 0 0 0 0 2.5611 1.3652 0.0457 N 0 0 0 0 0 0 1.4081 2.0811 0.0321 C 0 0 0 0 0 0 1.4746 3.4868 -0.0701 C 0 0 0 0 0 0 0.3087 4.2741 -0.0858 C 0 0 0 0 0 0 -0.9502 3.6571 0.0022 C 0 0 0 0 0 0 -1.0354 2.2569 0.1038 C 0 0 0 0 0 0 0.1222 1.4518 0.1196 C 0 0 0 0 0 0 -0.0159 0.1047 0.2189 N 0 0 0 0 0 0 3.3066 -0.9933 0.1613 N 0 0 0 0 0 0 2.6317 -2.2147 0.2706 C 0 0 0 0 0 0 3.3150 -3.4307 0.3361 N 0 0 0 0 0 0 4.7402 -0.7797 0.1075 C 0 0 0 0 0 0 5.2729 -0.3340 1.4806 C 0 0 0 0 0 0 6.7647 0.0406 1.4550 C 0 0 0 0 0 0 8.7547 0.3705 2.8726 C 0 0 0 0 0 0 6.7869 1.7969 3.2141 C 0 0 0 0 0 0 -1.0619 -4.9558 2.5012 H 0 0 0 0 0 0 -1.3089 -6.6250 2.0027 H 0 0 0 0 0 0 0.3050 -6.0712 2.4428 H 0 0 0 0 0 0 -1.2997 -5.1371 -0.0190 H 0 0 0 0 0 0 0.0487 -6.2464 -0.0541 H 0 0 0 0 0 0 2.4371 3.9699 -0.1428 H 0 0 0 0 0 0 0.3796 5.3494 -0.1683 H 0 0 0 0 0 0 -1.8517 4.2534 -0.0110 H 0 0 0 0 0 0 -2.0060 1.7862 0.1688 H 0 0 0 0 0 0 4.2954 -3.5916 0.1651 H 0 0 0 0 0 0 2.7725 -4.2888 0.3666 H 0 0 0 0 0 0 5.2320 -1.6899 -0.2353 H 0 0 0 0 0 0 4.9349 -0.0171 -0.6484 H 0 0 0 0 0 0 4.6768 0.5173 1.8104 H 0 0 0 0 0 0 5.0938 -1.1327 2.2026 H 0 0 0 0 0 0 7.3242 -0.8314 1.1104 H 0 0 0 0 0 0 6.9472 0.8296 0.7221 H 0 0 0 0 0 0 9.2337 1.0526 2.1676 H 0 0 0 0 0 0 9.1067 0.6212 3.8749 H 0 0 0 0 0 0 9.1016 -0.6406 2.6529 H 0 0 0 0 0 0 5.6998 1.8271 3.2926 H 0 0 0 0 0 0 7.1798 2.0606 4.1976 H 0 0 0 0 0 0 7.0952 2.5744 2.5128 H 0 0 0 0 0 0 7.2762 0.4601 2.7888 N 0 3 0 0 0 0 6.9190 -0.2075 3.4608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 2 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 48 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 48 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862017 > 90.934 > 8.67929e-05 > 1 > ZINC03862017-2068 $$$$ ZINC03862034 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.8344 3.8605 0.5963 C 0 0 0 0 0 0 1.0969 3.2037 -0.7707 C 0 0 1 0 0 0 1.7343 3.8875 -1.3301 H 0 0 0 0 0 0 1.8534 1.8545 -0.5852 C 0 0 0 0 0 0 2.8093 -0.1220 -1.7282 C 0 0 0 0 0 0 3.4093 -0.6528 -3.0417 C 0 0 0 0 0 0 4.5726 0.1358 -3.4270 N 0 0 0 0 0 0 4.3837 1.5816 -3.4726 C 0 0 0 0 0 0 3.7760 2.0981 -2.1578 C 0 0 0 0 0 0 5.7831 -0.4446 -3.6178 C 0 0 0 0 0 0 5.8848 -1.5110 -4.5378 C 0 0 0 0 0 0 7.1197 -2.1403 -4.7726 C 0 0 0 0 0 0 8.2649 -1.7100 -4.0824 C 0 0 0 0 0 0 8.1742 -0.6564 -3.1544 C 0 0 0 0 0 0 6.9350 -0.0120 -2.9041 C 0 0 0 0 0 0 6.7874 1.0009 -1.9729 O 0 0 0 0 0 0 7.9466 1.4529 -1.2831 C 0 0 0 0 0 0 -0.1648 3.0465 -1.5015 N 0 0 0 0 0 0 -0.8361 3.9947 -2.1962 C 0 0 0 0 0 0 -0.3709 5.3191 -2.3840 C 0 0 0 0 0 0 -1.1552 6.2399 -3.1133 C 0 0 0 0 0 0 -2.3874 5.8208 -3.6484 C 0 0 0 0 0 0 -2.8099 4.4960 -3.4405 C 0 0 0 0 0 0 0.3381 4.8275 0.4985 H 0 0 0 0 0 0 0.2080 3.2376 1.2376 H 0 0 0 0 0 0 1.7658 4.0426 1.1362 H 0 0 0 0 0 0 2.6109 1.9580 0.1959 H 0 0 0 0 0 0 1.1550 1.1065 -0.2039 H 0 0 0 0 0 0 3.5016 -0.3233 -0.9073 H 0 0 0 0 0 0 1.8940 -0.6743 -1.5088 H 0 0 0 0 0 0 2.6762 -0.6235 -3.8496 H 0 0 0 0 0 0 3.6851 -1.7027 -2.9167 H 0 0 0 0 0 0 3.7340 1.8181 -4.3168 H 0 0 0 0 0 0 5.3285 2.0893 -3.6796 H 0 0 0 0 0 0 3.5774 3.1641 -2.2623 H 0 0 0 0 0 0 4.5064 1.9973 -1.3525 H 0 0 0 0 0 0 5.0191 -1.8473 -5.0888 H 0 0 0 0 0 0 7.1913 -2.9499 -5.4856 H 0 0 0 0 0 0 9.2163 -2.1918 -4.2627 H 0 0 0 0 0 0 9.0805 -0.3703 -2.6429 H 0 0 0 0 0 0 8.3872 0.6592 -0.6779 H 0 0 0 0 0 0 8.6980 1.8404 -1.9730 H 0 0 0 0 0 0 7.6734 2.2642 -0.6087 H 0 0 0 0 0 0 -0.7547 2.2874 -1.1846 H 0 0 0 0 0 0 0.5622 5.6733 -1.9703 H 0 0 0 0 0 0 -0.8219 7.2594 -3.2584 H 0 0 0 0 0 0 -3.0074 6.5128 -4.2090 H 0 0 0 0 0 0 -3.7497 4.1050 -3.8186 H 0 0 0 0 0 0 2.5389 1.3420 -1.8087 N 0 3 0 0 0 0 1.9273 1.4391 -2.6052 H 0 0 0 0 0 0 -2.0279 3.6444 -2.7323 N 0 3 0 0 0 0 -2.4053 2.6998 -2.6211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 49 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 51 2 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03862034 > 2_S_18_4_1_3 > 140.008 > 9.67651e-05 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03862034-2069 $$$$ ZINC03862035 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.8150 0.9409 -0.4821 C 0 0 0 0 0 0 4.8208 0.3856 0.5536 C 0 0 2 0 0 0 4.6793 1.1634 1.3033 H 0 0 0 0 0 0 5.4139 -0.8762 1.2483 C 0 0 0 0 0 0 5.1847 -0.3358 3.6747 C 0 0 0 0 0 0 4.4255 -0.6855 4.9663 C 0 0 0 0 0 0 4.5695 -2.1020 5.2739 N 0 0 0 0 0 0 4.2444 -3.0323 4.1976 C 0 0 0 0 0 0 4.9933 -2.6640 2.9057 C 0 0 0 0 0 0 5.0938 -2.5148 6.4541 C 0 0 0 0 0 0 4.4962 -2.0686 7.6531 C 0 0 0 0 0 0 5.0019 -2.4747 8.9004 C 0 0 0 0 0 0 6.1162 -3.3281 8.9577 C 0 0 0 0 0 0 6.7277 -3.7697 7.7700 C 0 0 0 0 0 0 6.2308 -3.3678 6.5033 C 0 0 0 0 0 0 6.8211 -3.7421 5.3092 O 0 0 0 0 0 0 7.9168 -4.6482 5.3570 C 0 0 0 0 0 0 3.5277 0.1201 -0.0853 N 0 0 0 0 0 0 2.5633 1.0180 -0.3950 C 0 0 0 0 0 0 2.6328 2.3971 -0.0803 C 0 0 0 0 0 0 1.5790 3.2563 -0.4623 C 0 0 0 0 0 0 0.4705 2.7229 -1.1457 C 0 0 0 0 0 0 0.4408 1.3474 -1.4354 C 0 0 0 0 0 0 6.7685 1.2022 -0.0189 H 0 0 0 0 0 0 6.0292 0.2197 -1.2731 H 0 0 0 0 0 0 5.4442 1.8481 -0.9622 H 0 0 0 0 0 0 5.3570 -1.7206 0.5580 H 0 0 0 0 0 0 6.4820 -0.7333 1.4310 H 0 0 0 0 0 0 6.2581 -0.4334 3.8538 H 0 0 0 0 0 0 5.0037 0.7115 3.4341 H 0 0 0 0 0 0 3.3643 -0.4473 4.8769 H 0 0 0 0 0 0 4.8081 -0.0773 5.7895 H 0 0 0 0 0 0 3.1654 -3.0106 4.0364 H 0 0 0 0 0 0 4.4755 -4.0593 4.4896 H 0 0 0 0 0 0 4.6508 -3.3170 2.1015 H 0 0 0 0 0 0 6.0610 -2.8563 3.0289 H 0 0 0 0 0 0 3.6298 -1.4245 7.6298 H 0 0 0 0 0 0 4.5327 -2.1375 9.8142 H 0 0 0 0 0 0 6.5057 -3.6433 9.9162 H 0 0 0 0 0 0 7.5871 -4.4154 7.8676 H 0 0 0 0 0 0 8.2413 -4.8778 4.3423 H 0 0 0 0 0 0 8.7698 -4.2171 5.8832 H 0 0 0 0 0 0 7.6379 -5.5902 5.8320 H 0 0 0 0 0 0 3.4872 -0.7230 -0.6439 H 0 0 0 0 0 0 3.4788 2.8367 0.4279 H 0 0 0 0 0 0 1.6187 4.3151 -0.2406 H 0 0 0 0 0 0 -0.3485 3.3657 -1.4514 H 0 0 0 0 0 0 -0.3781 0.8681 -1.9633 H 0 0 0 0 0 0 4.7805 -1.2321 2.5526 N 0 3 0 0 0 0 3.7783 -1.1421 2.4781 H 0 0 0 0 0 0 1.4745 0.5576 -1.0532 N 0 3 0 0 0 0 1.3810 -0.4302 -1.3031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 49 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 51 2 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03862035 > 2_R_18_4_1_3 > 140.097 > 6.79162e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03862035-2070 $$$$ ZINC03862036 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.9484 5.1649 8.9809 C 0 0 0 0 0 0 -5.9860 4.5079 7.7859 C 0 0 0 0 0 0 -3.8014 3.6872 6.9836 C 0 0 0 0 0 0 -2.5338 2.8796 7.3557 C 0 0 0 0 0 0 -1.7996 2.4218 6.1781 N 0 0 0 0 0 0 -0.6855 1.6445 6.1322 C 0 0 0 0 0 0 -0.0709 1.1972 7.3231 C 0 0 0 0 0 0 1.0806 0.3833 7.2678 C 0 0 0 0 0 0 1.0606 0.4405 4.8914 C 0 0 0 0 0 0 -0.1044 1.2570 4.8912 C 0 0 0 0 0 0 -0.6469 1.6564 3.6469 C 0 0 0 0 0 0 -0.0562 1.2653 2.4297 C 0 0 0 0 0 0 1.1053 0.4546 2.4495 C 0 0 0 0 0 0 1.6606 0.0439 3.6788 C 0 0 0 0 0 0 -0.6736 1.7159 1.2870 O 0 0 0 0 0 0 -0.1206 1.3552 0.0265 C 0 0 0 0 0 0 1.7808 -0.1213 8.4580 C 0 0 0 0 0 0 2.1328 0.7563 9.5080 C 0 0 0 0 0 0 2.8052 0.2789 10.6500 C 0 0 0 0 0 0 3.1287 -1.0859 10.7565 C 0 0 0 0 0 0 2.7788 -1.9717 9.7214 C 0 0 0 0 0 0 2.1089 -1.4914 8.5793 C 0 0 0 0 0 0 -3.7847 6.0748 8.4002 H 0 0 0 0 0 0 -4.5640 5.4291 9.8429 H 0 0 0 0 0 0 -2.9851 4.8351 9.3705 H 0 0 0 0 0 0 -6.5037 3.6975 7.2695 H 0 0 0 0 0 0 -6.5792 4.7559 8.6682 H 0 0 0 0 0 0 -5.9850 5.3797 7.1285 H 0 0 0 0 0 0 -3.5366 4.5647 6.3894 H 0 0 0 0 0 0 -4.4269 3.0609 6.3437 H 0 0 0 0 0 0 -2.8107 2.0096 7.9545 H 0 0 0 0 0 0 -1.8576 3.4853 7.9612 H 0 0 0 0 0 0 -2.1477 2.7337 5.2801 H 0 0 0 0 0 0 -0.4624 1.4518 8.2966 H 0 0 0 0 0 0 -1.5285 2.2717 3.5815 H 0 0 0 0 0 0 1.5835 0.1376 1.5320 H 0 0 0 0 0 0 2.5478 -0.5750 3.6528 H 0 0 0 0 0 0 -0.1219 0.2738 -0.1178 H 0 0 0 0 0 0 0.8956 1.7348 -0.0895 H 0 0 0 0 0 0 -0.7247 1.7914 -0.7695 H 0 0 0 0 0 0 1.9045 1.8103 9.4421 H 0 0 0 0 0 0 3.0799 0.9572 11.4466 H 0 0 0 0 0 0 3.6456 -1.4541 11.6330 H 0 0 0 0 0 0 3.0246 -3.0216 9.8097 H 0 0 0 0 0 0 1.8384 -2.1954 7.8052 H 0 0 0 0 0 0 -4.6054 4.1123 8.1640 N 0 3 0 0 0 0 -4.7125 3.3013 8.7600 H 0 0 0 0 0 0 1.5902 0.0462 6.0660 N 0 3 0 0 0 0 2.4338 -0.5304 6.0637 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 46 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 17 1 0 0 0 8 48 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 48 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03862036 > 109.315 > 5.76911e-05 > 1 > ZINC03862036-2071 $$$$ ZINC03862037 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.7469 -9.5472 1.2343 C 0 0 0 0 0 0 -8.7533 -8.4337 1.5696 C 0 0 0 0 0 0 -7.4572 -8.8568 1.1717 O 0 0 0 0 0 0 -6.3926 -8.0131 1.3978 C 0 0 0 0 0 0 -5.1199 -8.4823 1.0237 C 0 0 0 0 0 0 -3.9714 -7.6919 1.2132 C 0 0 0 0 0 0 -4.0727 -6.4018 1.7867 C 0 0 0 0 0 0 -5.3531 -5.9296 2.1651 C 0 0 0 0 0 0 -6.4996 -6.7243 1.9731 C 0 0 0 0 0 0 -2.9091 -5.5876 1.9737 N 0 0 0 0 0 0 -1.7256 -6.0238 2.4411 C 0 0 0 0 0 0 -1.4329 -7.1630 2.7840 O 0 0 0 0 0 0 -0.6935 -4.9017 2.4708 C 0 0 0 0 0 0 -1.4996 -3.6791 2.0137 C 0 0 2 0 0 0 -1.6329 -2.9594 2.8237 H 0 0 0 0 0 0 -2.8475 -4.2812 1.6787 C 0 0 0 0 0 0 -3.6574 -3.6046 1.0493 O 0 0 0 0 0 0 0.1523 -2.1381 0.9517 C 0 0 0 0 0 0 0.5332 -1.4092 -0.3479 C 0 0 0 0 0 0 1.6966 -0.4689 -0.1208 C 0 0 0 0 0 0 2.9492 -0.6817 -0.7224 C 0 0 0 0 0 0 3.9768 0.2457 -0.4684 C 0 0 0 0 0 0 3.7047 1.3336 0.3777 C 0 0 0 0 0 0 2.4206 1.4573 0.9327 C 0 0 0 0 0 0 1.4330 0.5652 0.6970 N 0 0 0 0 0 0 -10.7603 -9.2678 1.5227 H 0 0 0 0 0 0 -9.7490 -9.7600 0.1651 H 0 0 0 0 0 0 -9.4914 -10.4687 1.7581 H 0 0 0 0 0 0 -8.7766 -8.2325 2.6418 H 0 0 0 0 0 0 -9.0348 -7.5207 1.0425 H 0 0 0 0 0 0 -5.0279 -9.4671 0.5885 H 0 0 0 0 0 0 -3.0172 -8.1012 0.9137 H 0 0 0 0 0 0 -5.4802 -4.9528 2.6090 H 0 0 0 0 0 0 -7.4544 -6.3224 2.2764 H 0 0 0 0 0 0 0.1395 -5.1522 1.8132 H 0 0 0 0 0 0 -0.3117 -4.7854 3.4865 H 0 0 0 0 0 0 1.0030 -2.7229 1.3059 H 0 0 0 0 0 0 -0.0684 -1.4039 1.7294 H 0 0 0 0 0 0 -0.3041 -0.8185 -0.7240 H 0 0 0 0 0 0 0.7947 -2.1201 -1.1330 H 0 0 0 0 0 0 3.1361 -1.5188 -1.3801 H 0 0 0 0 0 0 4.9534 0.1272 -0.9158 H 0 0 0 0 0 0 4.4665 2.0694 0.5938 H 0 0 0 0 0 0 2.1806 2.2834 1.5858 H 0 0 0 0 0 0 -1.0261 -3.0138 0.7760 N 0 3 0 0 0 0 -1.8167 -2.4510 0.4722 H 0 0 0 0 0 0 -0.8655 -3.7006 0.0524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 45 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03862037 > 14_R_45_16_13_15 > -19.7061 > 0.000106269 > 1 > 14_R_45_16_13_15 > 14_R_45_16_13_15 > ZINC03862037-2072 $$$$ ZINC03862038 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 8.9866 -4.9524 -9.9915 C 0 0 0 0 0 0 8.6456 -3.6961 -9.1882 C 0 0 0 0 0 0 7.6080 -4.0186 -8.2732 O 0 0 0 0 0 0 7.1453 -3.0314 -7.4320 C 0 0 0 0 0 0 6.1324 -3.3937 -6.5250 C 0 0 0 0 0 0 5.5964 -2.4551 -5.6240 C 0 0 0 0 0 0 6.0653 -1.1195 -5.6139 C 0 0 0 0 0 0 7.0841 -0.7544 -6.5264 C 0 0 0 0 0 0 7.6191 -1.6977 -7.4245 C 0 0 0 0 0 0 5.5251 -0.1558 -4.7026 N 0 0 0 0 0 0 6.2600 0.6932 -3.9625 C 0 0 0 0 0 0 7.4818 0.7692 -3.9120 O 0 0 0 0 0 0 5.3758 1.5780 -3.0904 C 0 0 0 0 0 0 3.9584 1.1664 -3.5090 C 0 0 1 0 0 0 3.4519 1.9663 -4.0524 H 0 0 0 0 0 0 4.2166 0.0251 -4.4694 C 0 0 0 0 0 0 3.2723 -0.6873 -4.8030 O 0 0 0 0 0 0 2.4869 1.6304 -1.5484 C 0 0 0 0 0 0 1.5731 0.9968 -0.4861 C 0 0 0 0 0 0 1.0371 2.0467 0.4621 C 0 0 0 0 0 0 -0.3286 2.3761 0.5080 C 0 0 0 0 0 0 -0.7470 3.3571 1.4261 C 0 0 0 0 0 0 0.2188 3.9637 2.2464 C 0 0 0 0 0 0 1.5602 3.5667 2.1232 C 0 0 0 0 0 0 1.9676 2.6300 1.2381 N 0 0 0 0 0 0 9.7815 -4.7533 -10.7103 H 0 0 0 0 0 0 9.3214 -5.7562 -9.3356 H 0 0 0 0 0 0 8.1175 -5.3108 -10.5435 H 0 0 0 0 0 0 8.3237 -2.9041 -9.8661 H 0 0 0 0 0 0 9.5322 -3.3513 -8.6537 H 0 0 0 0 0 0 5.7661 -4.4102 -6.5247 H 0 0 0 0 0 0 4.8231 -2.7866 -4.9472 H 0 0 0 0 0 0 7.4766 0.2525 -6.5499 H 0 0 0 0 0 0 8.3969 -1.3729 -8.0988 H 0 0 0 0 0 0 5.5808 2.6273 -3.3088 H 0 0 0 0 0 0 5.5958 1.3932 -2.0382 H 0 0 0 0 0 0 1.9146 2.3482 -2.1389 H 0 0 0 0 0 0 3.2841 2.1930 -1.0583 H 0 0 0 0 0 0 2.1158 0.2590 0.1074 H 0 0 0 0 0 0 0.7371 0.4729 -0.9521 H 0 0 0 0 0 0 -1.0583 1.8900 -0.1241 H 0 0 0 0 0 0 -1.7881 3.6370 1.5021 H 0 0 0 0 0 0 -0.0637 4.7185 2.9667 H 0 0 0 0 0 0 2.3253 4.0138 2.7407 H 0 0 0 0 0 0 3.0969 0.6169 -2.4350 N 0 3 0 0 0 0 3.6148 -0.0608 -1.8925 H 0 0 0 0 0 0 2.3676 0.1065 -2.9258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 45 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03862038 > 14_S_45_16_13_15 > -19.8184 > 0.000115717 > 1 > 14_S_45_16_13_15 > 14_S_45_16_13_15 > ZINC03862038-2073 $$$$ ZINC03862039 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.9568 -4.5170 -6.3852 C 0 0 0 0 0 0 -3.8003 -3.7823 -6.7597 O 0 0 0 0 0 0 -3.2526 -2.9156 -5.8408 C 0 0 0 0 0 0 -2.1378 -2.1662 -6.2592 C 0 0 0 0 0 0 -1.5110 -1.2534 -5.3910 C 0 0 0 0 0 0 -1.9884 -1.0713 -4.0705 C 0 0 0 0 0 0 -3.1096 -1.8270 -3.6490 C 0 0 0 0 0 0 -3.7355 -2.7370 -4.5226 C 0 0 0 0 0 0 -1.3460 -0.1465 -3.1839 N 0 0 0 0 0 0 -1.9809 0.6977 -2.3507 C 0 0 0 0 0 0 -3.1895 0.8211 -2.1916 O 0 0 0 0 0 0 -0.9905 1.5184 -1.5310 C 0 0 0 0 0 0 0.3683 1.0773 -2.0897 C 0 0 2 0 0 0 0.8548 1.8806 -2.6463 H 0 0 0 0 0 0 -0.0168 -0.0151 -3.0638 C 0 0 0 0 0 0 0.8642 -0.7530 -3.4989 O 0 0 0 0 0 0 2.0334 1.4034 -0.2569 C 0 0 0 0 0 0 3.0226 0.6848 0.6755 C 0 0 0 0 0 0 3.7672 1.6694 1.5536 C 0 0 0 0 0 0 4.9855 2.2324 1.1139 C 0 0 0 0 0 0 5.6709 3.1561 1.9276 C 0 0 0 0 0 0 5.1456 3.5201 3.1811 C 0 0 0 0 0 0 3.9339 2.9582 3.6237 C 0 0 0 0 0 0 3.2444 2.0340 2.8140 C 0 0 0 0 0 0 5.8031 4.4095 3.9584 F 0 0 0 0 0 0 -4.7521 -5.1820 -5.5453 H 0 0 0 0 0 0 -5.7851 -3.8547 -6.1296 H 0 0 0 0 0 0 -5.2771 -5.1354 -7.2238 H 0 0 0 0 0 0 -1.7635 -2.2955 -7.2647 H 0 0 0 0 0 0 -0.6614 -0.7001 -5.7641 H 0 0 0 0 0 0 -3.5147 -1.7200 -2.6528 H 0 0 0 0 0 0 -4.5897 -3.2869 -4.1577 H 0 0 0 0 0 0 -1.1229 1.3011 -0.4706 H 0 0 0 0 0 0 -1.1763 2.5813 -1.6939 H 0 0 0 0 0 0 2.5743 2.1173 -0.8814 H 0 0 0 0 0 0 1.3216 1.9801 0.3369 H 0 0 0 0 0 0 2.5046 -0.0305 1.3173 H 0 0 0 0 0 0 3.7521 0.1106 0.1010 H 0 0 0 0 0 0 5.4135 1.9631 0.1587 H 0 0 0 0 0 0 6.6053 3.5887 1.5992 H 0 0 0 0 0 0 3.5419 3.2398 4.5907 H 0 0 0 0 0 0 2.3199 1.6108 3.1798 H 0 0 0 0 0 0 1.2993 0.4527 -1.1193 N 0 3 0 0 0 0 1.9613 -0.0605 -1.6961 H 0 0 0 0 0 0 0.8104 -0.2349 -0.5629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 43 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862039 > 13_R_43_15_12_14 > 25.9172 > 9.08772e-05 > 1 > 13_R_43_15_12_14 > 13_R_43_15_12_14 > ZINC03862039-2074 $$$$ ZINC03862040 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -8.8109 5.6461 -0.7658 C 0 0 0 0 0 0 -7.8483 5.4854 0.2663 O 0 0 0 0 0 0 -6.6189 4.9616 -0.0652 C 0 0 0 0 0 0 -5.6948 4.7967 0.9829 C 0 0 0 0 0 0 -4.4132 4.2674 0.7428 C 0 0 0 0 0 0 -4.0245 3.8910 -0.5653 C 0 0 0 0 0 0 -4.9540 4.0571 -1.6201 C 0 0 0 0 0 0 -6.2360 4.5850 -1.3746 C 0 0 0 0 0 0 -2.7221 3.3531 -0.8210 N 0 0 0 0 0 0 -2.4782 2.2647 -1.5724 C 0 0 0 0 0 0 -3.2996 1.5412 -2.1226 O 0 0 0 0 0 0 -0.9863 1.9554 -1.6345 C 0 0 0 0 0 0 -0.3618 3.1148 -0.8478 C 0 0 1 0 0 0 0.2082 3.7807 -1.4984 H 0 0 0 0 0 0 -1.5772 3.8643 -0.3443 C 0 0 0 0 0 0 -1.4220 4.7172 0.5266 O 0 0 0 0 0 0 1.7920 2.2592 0.0822 C 0 0 0 0 0 0 2.5586 1.9491 1.3785 C 0 0 0 0 0 0 3.9616 1.4586 1.0854 C 0 0 0 0 0 0 4.2107 0.0790 0.9145 C 0 0 0 0 0 0 5.5148 -0.3732 0.6314 C 0 0 0 0 0 0 6.5734 0.5468 0.5192 C 0 0 0 0 0 0 6.3293 1.9215 0.6928 C 0 0 0 0 0 0 5.0271 2.3791 0.9760 C 0 0 0 0 0 0 7.8230 0.1105 0.2437 F 0 0 0 0 0 0 -8.4609 6.3371 -1.5338 H 0 0 0 0 0 0 -9.0651 4.6906 -1.2268 H 0 0 0 0 0 0 -9.7260 6.0607 -0.3429 H 0 0 0 0 0 0 -5.9802 5.0818 1.9854 H 0 0 0 0 0 0 -3.7442 4.1593 1.5834 H 0 0 0 0 0 0 -4.7025 3.7780 -2.6338 H 0 0 0 0 0 0 -6.9113 4.6898 -2.2103 H 0 0 0 0 0 0 -0.6602 1.9420 -2.6757 H 0 0 0 0 0 0 -0.7971 0.9739 -1.1984 H 0 0 0 0 0 0 1.7476 1.3640 -0.5412 H 0 0 0 0 0 0 2.3341 3.0149 -0.4899 H 0 0 0 0 0 0 2.6257 2.8354 2.0126 H 0 0 0 0 0 0 2.0404 1.1889 1.9660 H 0 0 0 0 0 0 3.4163 -0.6482 1.0032 H 0 0 0 0 0 0 5.7138 -1.4277 0.5023 H 0 0 0 0 0 0 7.1502 2.6197 0.6106 H 0 0 0 0 0 0 4.8667 3.4391 1.1126 H 0 0 0 0 0 0 0.4199 2.7386 0.3545 N 0 3 0 0 0 0 -0.0936 2.0644 0.9051 H 0 0 0 0 0 0 0.4645 3.5914 0.9065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 43 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862040 > 13_S_43_15_12_14 > 26.1985 > 9.46108e-05 > 1 > 13_S_43_15_12_14 > 13_S_43_15_12_14 > ZINC03862040-2075 $$$$ ZINC03862041 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.0953 -3.8193 -8.8322 C 0 0 0 0 0 0 8.0345 -4.1447 -7.9454 O 0 0 0 0 0 0 7.5132 -3.1428 -7.1579 C 0 0 0 0 0 0 6.4791 -3.5020 -6.2740 C 0 0 0 0 0 0 5.8845 -2.5477 -5.4279 C 0 0 0 0 0 0 6.3146 -1.1992 -5.4512 C 0 0 0 0 0 0 7.3549 -0.8373 -6.3406 C 0 0 0 0 0 0 7.9484 -1.7963 -7.1837 C 0 0 0 0 0 0 5.7148 -0.2196 -4.5958 N 0 0 0 0 0 0 6.3983 0.6772 -3.8627 C 0 0 0 0 0 0 7.6149 0.7913 -3.7728 O 0 0 0 0 0 0 5.4586 1.5662 -3.0553 C 0 0 0 0 0 0 4.0694 1.0977 -3.5074 C 0 0 1 0 0 0 3.5602 1.8621 -4.0975 H 0 0 0 0 0 0 4.3942 -0.0694 -4.4150 C 0 0 0 0 0 0 3.4832 -0.8212 -4.7545 O 0 0 0 0 0 0 2.5161 1.5888 -1.6177 C 0 0 0 0 0 0 1.5831 0.9673 -0.5650 C 0 0 0 0 0 0 0.9841 2.0346 0.3243 C 0 0 0 0 0 0 -0.3911 2.3249 0.3106 C 0 0 0 0 0 0 -0.8697 3.3257 1.1764 C 0 0 0 0 0 0 0.0487 3.9900 2.0065 C 0 0 0 0 0 0 1.4043 3.6286 1.9447 C 0 0 0 0 0 0 1.8694 2.6728 1.1098 N 0 0 0 0 0 0 9.4000 -4.7155 -9.3727 H 0 0 0 0 0 0 8.7849 -3.0792 -9.5710 H 0 0 0 0 0 0 9.9674 -3.4483 -8.2921 H 0 0 0 0 0 0 6.1418 -4.5282 -6.2485 H 0 0 0 0 0 0 5.0972 -2.8772 -4.7666 H 0 0 0 0 0 0 7.7191 0.1793 -6.3879 H 0 0 0 0 0 0 8.7404 -1.4733 -7.8422 H 0 0 0 0 0 0 5.6414 2.6125 -3.3052 H 0 0 0 0 0 0 5.6459 1.4261 -1.9900 H 0 0 0 0 0 0 1.9451 2.2674 -2.2541 H 0 0 0 0 0 0 3.2790 2.1921 -1.1215 H 0 0 0 0 0 0 2.1248 0.2678 0.0741 H 0 0 0 0 0 0 0.7795 0.4024 -1.0399 H 0 0 0 0 0 0 -1.0838 1.7948 -0.3279 H 0 0 0 0 0 0 -1.9204 3.5773 1.2058 H 0 0 0 0 0 0 -0.2806 4.7617 2.6880 H 0 0 0 0 0 0 2.1339 4.1202 2.5714 H 0 0 0 0 0 0 3.1858 0.5623 -2.4443 N 0 3 0 0 0 0 3.7029 -0.0797 -1.8591 H 0 0 0 0 0 0 2.4892 0.0131 -2.9408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 42 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03862041 > 13_S_42_15_12_14 > -18.0419 > 7.59102e-05 > 1 > 13_S_42_15_12_14 > 13_S_42_15_12_14 > ZINC03862041-2076 $$$$ ZINC03862075 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -6.3948 3.8692 -9.7368 C 0 0 0 0 0 0 -5.6529 3.7367 -8.4226 C 0 0 0 0 0 0 -4.4827 4.4858 -8.1903 C 0 0 0 0 0 0 -3.7920 4.3549 -6.9699 C 0 0 0 0 0 0 -4.2590 3.4811 -5.9624 C 0 0 0 0 0 0 -5.4265 2.7267 -6.2124 C 0 0 0 0 0 0 -6.1214 2.8527 -7.4309 C 0 0 0 0 0 0 -3.5403 3.3479 -4.6807 C 0 0 0 0 0 0 -3.3529 4.4133 -3.7613 C 0 0 0 0 0 0 -3.8743 5.7139 -3.9696 C 0 0 0 0 0 0 -3.6428 6.7332 -3.0252 C 0 0 0 0 0 0 -2.8896 6.4646 -1.8664 C 0 0 0 0 0 0 -2.3763 5.1712 -1.6422 C 0 0 0 0 0 0 -2.6143 4.1380 -2.5826 C 0 0 0 0 0 0 -2.1347 2.8133 -2.4082 C 0 0 0 0 0 0 -2.3637 1.8446 -3.3216 N 0 0 0 0 0 0 -3.0506 2.1076 -4.4359 N 0 0 0 0 0 0 -1.4641 2.4196 -1.2979 N 0 0 0 0 0 0 -0.2865 1.5635 -1.4628 C 0 0 0 0 0 0 0.5690 1.4841 -0.1898 C 0 0 0 0 0 0 -1.3908 2.0789 1.1732 C 0 0 0 0 0 0 -2.2570 2.1711 -0.0946 C 0 0 0 0 0 0 0.5064 0.8451 2.2133 C 0 0 0 0 0 0 -0.2341 -0.2071 3.0535 C 0 0 0 0 0 0 -0.7302 -1.1851 2.1548 O 0 0 0 0 0 0 -6.0181 3.1418 -10.4564 H 0 0 0 0 0 0 -7.4628 3.6961 -9.6012 H 0 0 0 0 0 0 -6.2679 4.8666 -10.1588 H 0 0 0 0 0 0 -4.1074 5.1583 -8.9487 H 0 0 0 0 0 0 -2.8915 4.9289 -6.8063 H 0 0 0 0 0 0 -5.7889 2.0406 -5.4604 H 0 0 0 0 0 0 -7.0115 2.2639 -7.6017 H 0 0 0 0 0 0 -4.4585 5.9356 -4.8521 H 0 0 0 0 0 0 -4.0406 7.7255 -3.1918 H 0 0 0 0 0 0 -2.7086 7.2570 -1.1526 H 0 0 0 0 0 0 -1.7899 4.9765 -0.7598 H 0 0 0 0 0 0 0.3193 1.9336 -2.2931 H 0 0 0 0 0 0 -0.6152 0.5627 -1.7519 H 0 0 0 0 0 0 1.3557 0.7419 -0.3367 H 0 0 0 0 0 0 1.0633 2.4411 -0.0127 H 0 0 0 0 0 0 -0.9959 3.0656 1.4220 H 0 0 0 0 0 0 -2.0161 1.7684 2.0113 H 0 0 0 0 0 0 -3.0111 2.9511 0.0296 H 0 0 0 0 0 0 -2.8106 1.2406 -0.2380 H 0 0 0 0 0 0 1.4784 0.4283 1.9425 H 0 0 0 0 0 0 0.7080 1.7529 2.7849 H 0 0 0 0 0 0 0.4384 -0.6631 3.7832 H 0 0 0 0 0 0 -1.0639 0.2317 3.6106 H 0 0 0 0 0 0 -1.0245 -1.9460 2.6484 H 0 0 0 0 0 0 -0.2673 1.1295 0.9813 N 0 3 0 0 0 0 -0.6830 0.2214 0.7847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 50 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862075 > 82.4937 > 6.08338e-05 > 1 > ZINC03862075-2077 $$$$ ZINC03862091 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.7731 5.8635 -0.0220 C 0 0 0 0 0 0 2.3271 5.3659 -0.0082 C 0 0 0 0 0 0 2.3464 3.9465 -0.0104 O 0 0 0 0 0 0 1.1516 3.2586 -0.0066 C 0 0 0 0 0 0 -0.1174 3.8867 0.0121 C 0 0 0 0 0 0 -1.3009 3.1220 0.0178 C 0 0 0 0 0 0 -1.2293 1.7075 0.0136 C 0 0 0 0 0 0 0.0369 1.0841 -0.0185 C 0 0 0 0 0 0 1.2286 1.8484 -0.0216 C 0 0 0 0 0 0 2.4909 1.2944 -0.0407 O 0 0 0 0 0 0 2.6291 -0.1179 -0.0001 C 0 0 0 0 0 0 4.1214 -0.4518 0.0120 C 0 0 0 0 0 0 -2.4969 0.8465 0.0014 C 0 0 1 0 0 0 -2.5937 0.4644 -1.0171 H 0 0 0 0 0 0 -3.7845 2.9157 -0.4095 C 0 0 0 0 0 0 -2.6434 3.8320 0.0496 C 0 0 0 0 0 0 -2.4483 -0.3357 0.9610 C 0 0 0 0 0 0 -1.9901 -0.1690 2.2891 C 0 0 0 0 0 0 -1.9599 -1.2653 3.1736 C 0 0 0 0 0 0 -2.3901 -2.5364 2.7424 C 0 0 0 0 0 0 -2.8502 -2.7059 1.4207 C 0 0 0 0 0 0 -2.8801 -1.6113 0.5334 C 0 0 0 0 0 0 -2.3578 -3.6683 3.6563 C 0 0 0 0 0 0 -2.3337 -4.5664 4.3820 N 0 0 0 0 0 0 3.8142 6.9528 -0.0209 H 0 0 0 0 0 0 4.3172 5.5064 0.8528 H 0 0 0 0 0 0 4.2994 5.5090 -0.9086 H 0 0 0 0 0 0 1.8023 5.7423 -0.8876 H 0 0 0 0 0 0 1.8202 5.7396 0.8827 H 0 0 0 0 0 0 -0.1965 4.9635 0.0241 H 0 0 0 0 0 0 0.0830 0.0056 -0.0379 H 0 0 0 0 0 0 2.1564 -0.5232 0.8959 H 0 0 0 0 0 0 2.1600 -0.5723 -0.8740 H 0 0 0 0 0 0 4.6155 -0.0636 -0.8791 H 0 0 0 0 0 0 4.6123 -0.0138 0.8815 H 0 0 0 0 0 0 4.2835 -1.5293 0.0429 H 0 0 0 0 0 0 -3.7170 2.7357 -1.4845 H 0 0 0 0 0 0 -4.7480 3.3946 -0.2278 H 0 0 0 0 0 0 -2.8201 4.1887 1.0660 H 0 0 0 0 0 0 -2.6031 4.7197 -0.5852 H 0 0 0 0 0 0 -1.6356 0.7911 2.6404 H 0 0 0 0 0 0 -1.5971 -1.1346 4.1852 H 0 0 0 0 0 0 -3.1752 -3.6828 1.0862 H 0 0 0 0 0 0 -3.2274 -1.7742 -0.4780 H 0 0 0 0 0 0 -3.7115 1.6281 0.3106 N 0 3 0 0 0 0 -3.6965 1.8086 1.3036 H 0 0 0 0 0 0 -4.5167 1.0572 0.0993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 45 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 45 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 3 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03862091 > 13_R_45_7_17_14 > 33.2231 > 6.81106e-05 > 1 > 13_R_45_7_17_14 > 13_R_45_7_17_14 > ZINC03862091-2078 $$$$ ZINC03862092 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.8329 0.1949 0.0777 C 0 0 0 0 0 0 -3.6779 -0.8073 0.0536 C 0 0 0 0 0 0 -2.4593 -0.0793 0.0384 O 0 0 0 0 0 0 -1.2655 -0.7687 0.0227 C 0 0 0 0 0 0 -1.1733 -2.1816 0.0080 C 0 0 0 0 0 0 0.0813 -2.8227 -0.0105 C 0 0 0 0 0 0 1.2695 -2.0520 -0.0235 C 0 0 0 0 0 0 1.1749 -0.6438 0.0046 C 0 0 0 0 0 0 -0.0836 0.0046 0.0205 C 0 0 0 0 0 0 -0.2364 1.3746 0.0365 O 0 0 0 0 0 0 0.9160 2.2018 -0.0210 C 0 0 0 0 0 0 0.4570 3.6605 -0.0329 C 0 0 0 0 0 0 2.6499 -2.7175 -0.0256 C 0 0 2 0 0 0 3.0413 -2.6061 0.9878 H 0 0 0 0 0 0 1.5094 -4.8671 0.4069 C 0 0 0 0 0 0 0.1393 -4.3404 -0.0376 C 0 0 0 0 0 0 3.6369 -2.0866 -0.9996 C 0 0 0 0 0 0 3.2469 -1.7784 -2.3241 C 0 0 0 0 0 0 4.1698 -1.2061 -3.2219 C 0 0 0 0 0 0 5.4905 -0.9400 -2.8077 C 0 0 0 0 0 0 5.8836 -1.2485 -1.4896 C 0 0 0 0 0 0 4.9622 -1.8196 -0.5889 C 0 0 0 0 0 0 6.4427 -0.3482 -3.7353 C 0 0 0 0 0 0 7.1991 0.1200 -4.4720 N 0 0 0 0 0 0 -4.7791 0.8312 0.9614 H 0 0 0 0 0 0 -4.8071 0.8414 -0.7998 H 0 0 0 0 0 0 -5.7961 -0.3154 0.0901 H 0 0 0 0 0 0 -3.7581 -1.4364 -0.8342 H 0 0 0 0 0 0 -3.7300 -1.4468 0.9360 H 0 0 0 0 0 0 -2.0656 -2.7897 0.0090 H 0 0 0 0 0 0 2.0853 -0.0634 0.0108 H 0 0 0 0 0 0 1.5548 2.0267 0.8458 H 0 0 0 0 0 0 1.4927 1.9925 -0.9233 H 0 0 0 0 0 0 1.3078 4.3405 -0.0765 H 0 0 0 0 0 0 -0.1785 3.8627 -0.8955 H 0 0 0 0 0 0 -0.1157 3.8968 0.8643 H 0 0 0 0 0 0 1.5756 -5.9415 0.2283 H 0 0 0 0 0 0 1.6443 -4.7146 1.4797 H 0 0 0 0 0 0 -0.6415 -4.7481 0.6082 H 0 0 0 0 0 0 -0.0932 -4.6757 -1.0500 H 0 0 0 0 0 0 2.2343 -1.9540 -2.6626 H 0 0 0 0 0 0 3.8626 -0.9614 -4.2308 H 0 0 0 0 0 0 6.8959 -1.0390 -1.1680 H 0 0 0 0 0 0 5.2894 -2.0348 0.4193 H 0 0 0 0 0 0 2.5784 -4.1614 -0.3287 N 0 3 0 0 0 0 3.4784 -4.5714 -0.1269 H 0 0 0 0 0 0 2.4026 -4.2425 -1.3194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 45 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 45 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 3 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03862092 > 13_S_45_7_17_14 > 33.2231 > 5.66299e-05 > 1 > 13_S_45_7_17_14 > 13_S_45_7_17_14 > ZINC03862092-2079 $$$$ ZINC03862093 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 6.1382 -6.2873 -2.4794 C 0 0 0 0 0 0 5.6682 -5.7339 -3.6994 O 0 0 0 0 0 0 5.6262 -4.3632 -3.8299 C 0 0 0 0 0 0 5.6451 -3.4738 -2.7299 C 0 0 0 0 0 0 5.5773 -2.0793 -2.9339 C 0 0 0 0 0 0 5.5026 -1.5690 -4.2497 C 0 0 0 0 0 0 5.4880 -2.4449 -5.3610 C 0 0 0 0 0 0 5.5325 -3.8402 -5.1378 C 0 0 0 0 0 0 5.5379 -4.7084 -6.1976 O 0 0 0 0 0 0 4.2592 -4.9274 -6.7701 C 0 0 0 0 0 0 5.4171 -2.0087 -6.6659 O 0 0 0 0 0 0 5.7786 -0.6656 -6.9541 C 0 0 0 0 0 0 5.5537 -1.1537 -1.7297 C 0 0 1 0 0 0 6.0871 -1.6170 -0.8981 H 0 0 0 0 0 0 6.1455 0.1676 -1.9808 C 0 0 0 0 0 0 6.5800 1.2153 -2.1700 N 0 0 0 0 0 0 3.9678 -0.2697 -0.0268 C 0 0 0 0 0 0 2.4908 -0.0386 0.1929 C 0 0 0 0 0 0 1.6902 -1.0533 0.7625 C 0 0 0 0 0 0 0.3086 -0.8450 0.9370 C 0 0 0 0 0 0 -0.2761 0.3739 0.5453 C 0 0 0 0 0 0 0.5203 1.3893 -0.0166 C 0 0 0 0 0 0 1.9022 1.1859 -0.1932 C 0 0 0 0 0 0 7.0990 -5.8607 -2.1878 H 0 0 0 0 0 0 5.4174 -6.1451 -1.6739 H 0 0 0 0 0 0 6.2805 -7.3608 -2.6057 H 0 0 0 0 0 0 5.7089 -3.8632 -1.7249 H 0 0 0 0 0 0 5.4591 -0.5024 -4.4146 H 0 0 0 0 0 0 3.5565 -5.3078 -6.0275 H 0 0 0 0 0 0 3.8487 -4.0164 -7.2064 H 0 0 0 0 0 0 4.3398 -5.6694 -7.5644 H 0 0 0 0 0 0 5.8572 -0.5405 -8.0343 H 0 0 0 0 0 0 5.0234 0.0355 -6.5978 H 0 0 0 0 0 0 6.7467 -0.4069 -6.5224 H 0 0 0 0 0 0 4.5033 0.6775 0.0664 H 0 0 0 0 0 0 4.3573 -0.9372 0.7442 H 0 0 0 0 0 0 2.1151 -1.9945 1.0836 H 0 0 0 0 0 0 -0.3087 -1.6156 1.3795 H 0 0 0 0 0 0 -1.3367 0.5348 0.6862 H 0 0 0 0 0 0 0.0658 2.3283 -0.3038 H 0 0 0 0 0 0 2.4933 1.9874 -0.6160 H 0 0 0 0 0 0 4.1559 -0.8605 -1.3655 N 0 3 0 0 0 0 3.6219 -1.7154 -1.4124 H 0 0 0 0 0 0 3.7787 -0.2195 -2.0500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 42 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03862093 > 13_S_42_15_5_14 > 11.9788 > 7.19019e-05 > 1 > 13_S_42_15_5_14 > 13_S_42_15_5_14 > ZINC03862093-2080 $$$$ ZINC03862094 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 9.6010 0.2468 -2.6752 C 0 0 0 0 0 0 8.9006 0.1797 -3.9081 O 0 0 0 0 0 0 7.7093 -0.5110 -3.9635 C 0 0 0 0 0 0 7.0172 -0.9775 -2.8208 C 0 0 0 0 0 0 5.7920 -1.6644 -2.9555 C 0 0 0 0 0 0 5.2643 -1.9082 -4.2436 C 0 0 0 0 0 0 5.9444 -1.4501 -5.3969 C 0 0 0 0 0 0 7.1581 -0.7431 -5.2425 C 0 0 0 0 0 0 7.8048 -0.2512 -6.3448 O 0 0 0 0 0 0 8.6323 -1.2056 -6.9890 C 0 0 0 0 0 0 5.4776 -1.6340 -6.6804 O 0 0 0 0 0 0 4.4179 -2.5536 -6.9005 C 0 0 0 0 0 0 5.0393 -2.0899 -1.7070 C 0 0 2 0 0 0 5.7430 -2.2562 -0.8897 H 0 0 0 0 0 0 4.2346 -3.3068 -1.8814 C 0 0 0 0 0 0 3.5788 -4.2424 -2.0107 N 0 0 0 0 0 0 3.4995 -1.1478 0.0074 C 0 0 0 0 0 0 2.5144 -0.0195 0.2071 C 0 0 0 0 0 0 1.1537 -0.2028 -0.1239 C 0 0 0 0 0 0 0.2419 0.8584 0.0332 C 0 0 0 0 0 0 0.6843 2.1023 0.5209 C 0 0 0 0 0 0 2.0384 2.2861 0.8577 C 0 0 0 0 0 0 2.9543 1.2280 0.7025 C 0 0 0 0 0 0 9.7975 -0.7470 -2.2707 H 0 0 0 0 0 0 10.5640 0.7314 -2.8376 H 0 0 0 0 0 0 9.0564 0.8391 -1.9393 H 0 0 0 0 0 0 7.4221 -0.8021 -1.8355 H 0 0 0 0 0 0 4.3310 -2.4410 -4.3521 H 0 0 0 0 0 0 8.0536 -2.0504 -7.3645 H 0 0 0 0 0 0 9.1328 -0.7400 -7.8380 H 0 0 0 0 0 0 9.4009 -1.5811 -6.3120 H 0 0 0 0 0 0 4.2685 -2.6766 -7.9733 H 0 0 0 0 0 0 4.6459 -3.5367 -6.4859 H 0 0 0 0 0 0 3.4804 -2.1896 -6.4792 H 0 0 0 0 0 0 4.2963 -1.0802 0.7506 H 0 0 0 0 0 0 2.9951 -2.1040 0.1617 H 0 0 0 0 0 0 0.7849 -1.1520 -0.4894 H 0 0 0 0 0 0 -0.8030 0.7210 -0.2123 H 0 0 0 0 0 0 -0.0193 2.9146 0.6466 H 0 0 0 0 0 0 2.3680 3.2420 1.2430 H 0 0 0 0 0 0 3.9863 1.3934 0.9801 H 0 0 0 0 0 0 4.0545 -1.0506 -1.3559 N 0 3 0 0 0 0 3.2892 -1.1047 -2.0139 H 0 0 0 0 0 0 4.4875 -0.1448 -1.4587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 42 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03862094 > 13_R_42_15_5_14 > 11.3369 > 6.55332e-05 > 1 > 13_R_42_15_5_14 > 13_R_42_15_5_14 > ZINC03862094-2081 $$$$ ZINC03862098 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.0683 0.6981 -1.4713 C 0 0 0 0 0 0 -6.9860 -0.0737 -0.7121 C 0 0 0 0 0 0 -5.8655 0.7756 -0.5020 O 0 0 0 0 0 0 -4.7787 0.3134 0.1478 C 0 0 0 0 0 0 -4.7133 -0.8303 0.6023 O 0 0 0 0 0 0 -3.6942 1.3553 0.2579 C 0 0 0 0 0 0 -4.0798 2.7064 0.0660 C 0 0 0 0 0 0 -1.8605 3.5176 0.3362 C 0 0 0 0 0 0 -0.9720 4.6253 0.3664 C 0 0 0 0 0 0 -1.4146 5.9583 0.1611 C 0 0 0 0 0 0 -0.5012 7.0294 0.1986 C 0 0 0 0 0 0 0.8621 6.7873 0.4407 C 0 0 0 0 0 0 1.3157 5.4725 0.6461 C 0 0 0 0 0 0 0.4065 4.3954 0.6098 C 0 0 0 0 0 0 0.8785 3.0875 0.8190 C 0 0 0 0 0 0 -0.0074 1.9964 0.7870 C 0 0 0 0 0 0 -1.3918 2.1878 0.5418 C 0 0 0 0 0 0 -2.3061 1.0901 0.5041 C 0 0 0 0 0 0 -1.7966 -0.1597 0.6666 N 0 0 0 0 0 0 -2.0513 -1.0413 1.8027 C 0 0 0 0 0 0 -2.1703 -2.5215 1.3640 C 0 0 0 0 0 0 -3.1447 -4.7235 1.8882 C 0 0 0 0 0 0 -1.8025 -3.5709 3.5897 C 0 0 0 0 0 0 -8.4036 1.5709 -0.9104 H 0 0 0 0 0 0 -7.7074 1.0379 -2.4425 H 0 0 0 0 0 0 -8.9402 0.0670 -1.6481 H 0 0 0 0 0 0 -6.6845 -0.9537 -1.2825 H 0 0 0 0 0 0 -7.3762 -0.4210 0.2459 H 0 0 0 0 0 0 -5.0974 3.0232 -0.1309 H 0 0 0 0 0 0 -2.4474 6.2043 -0.0296 H 0 0 0 0 0 0 -0.8414 8.0444 0.0409 H 0 0 0 0 0 0 1.5623 7.6118 0.4684 H 0 0 0 0 0 0 2.3679 5.3024 0.8309 H 0 0 0 0 0 0 1.9312 2.9177 1.0073 H 0 0 0 0 0 0 0.4147 1.0186 0.9642 H 0 0 0 0 0 0 -0.8465 -0.2277 0.3171 H 0 0 0 0 0 0 -1.2294 -0.9248 2.5114 H 0 0 0 0 0 0 -2.9495 -0.7172 2.3304 H 0 0 0 0 0 0 -2.8341 -2.5801 0.4995 H 0 0 0 0 0 0 -1.2036 -2.8972 1.0223 H 0 0 0 0 0 0 -2.3022 -5.2816 1.4750 H 0 0 0 0 0 0 -3.6026 -5.3361 2.6670 H 0 0 0 0 0 0 -3.8875 -4.6006 1.0978 H 0 0 0 0 0 0 -1.5830 -2.6153 4.0670 H 0 0 0 0 0 0 -2.2541 -4.2095 4.3513 H 0 0 0 0 0 0 -0.8560 -4.0270 3.2932 H 0 0 0 0 0 0 -3.1764 3.7058 0.1107 N 0 3 0 0 0 0 -3.4945 4.6664 -0.0384 H 0 0 0 0 0 0 -2.7121 -3.4099 2.4271 N 0 3 0 0 0 0 -3.5571 -2.9670 2.7654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 2 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 47 2 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 49 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 49 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 49 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03862098 > 125.22 > 8.35648e-05 > 1 > ZINC03862098-2082 $$$$ ZINC03862108 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.4558 3.5966 2.7910 C 0 0 0 0 0 0 -0.5222 5.7223 1.5189 C 0 0 0 0 0 0 -1.4179 6.5018 2.4611 C 0 0 0 0 0 0 -2.7283 6.8500 2.0643 C 0 0 0 0 0 0 -3.5688 7.5541 2.9477 C 0 0 0 0 0 0 -3.1040 7.9160 4.2259 C 0 0 0 0 0 0 -1.7952 7.5811 4.6205 C 0 0 0 0 0 0 -0.9513 6.8777 3.7402 C 0 0 0 0 0 0 -0.5461 3.5710 0.2558 C 0 0 2 0 0 0 -0.8279 4.1889 -0.5986 H 0 0 0 0 0 0 -1.1816 2.1785 0.0837 C 0 0 0 0 0 0 0.0293 1.2660 -0.0657 C 0 0 0 0 0 0 -0.0785 0.0524 -0.1818 O 0 0 0 0 0 0 1.1706 1.9621 -0.0193 N 0 0 0 0 0 0 0.9455 3.2668 0.1505 C 0 0 0 0 0 0 1.7867 4.1491 0.2856 O 0 0 0 0 0 0 2.5051 1.3602 -0.1144 C 0 0 0 0 0 0 2.9797 1.2477 -1.5728 C 0 0 0 0 0 0 4.3621 0.6355 -1.6600 C 0 0 0 0 0 0 5.5057 1.4619 -1.6597 C 0 0 0 0 0 0 6.7905 0.8897 -1.7340 C 0 0 0 0 0 0 6.9363 -0.5090 -1.8073 C 0 0 0 0 0 0 5.7967 -1.3362 -1.8060 C 0 0 0 0 0 0 4.5113 -0.7655 -1.7319 C 0 0 0 0 0 0 0.6246 3.6556 2.9359 H 0 0 0 0 0 0 -0.9238 4.0568 3.6624 H 0 0 0 0 0 0 -0.7390 2.5443 2.8106 H 0 0 0 0 0 0 0.5263 5.8706 1.7858 H 0 0 0 0 0 0 -0.6451 6.1478 0.5212 H 0 0 0 0 0 0 -3.1046 6.5999 1.0819 H 0 0 0 0 0 0 -4.5707 7.8295 2.6461 H 0 0 0 0 0 0 -3.7483 8.4634 4.9009 H 0 0 0 0 0 0 -1.4391 7.8749 5.5990 H 0 0 0 0 0 0 0.0544 6.6416 4.0610 H 0 0 0 0 0 0 -1.7859 2.1178 -0.8229 H 0 0 0 0 0 0 -1.7979 1.8527 0.9213 H 0 0 0 0 0 0 3.2258 1.9460 0.4599 H 0 0 0 0 0 0 2.5005 0.3692 0.3449 H 0 0 0 0 0 0 2.2887 0.6352 -2.1545 H 0 0 0 0 0 0 2.9991 2.2294 -2.0484 H 0 0 0 0 0 0 5.4060 2.5362 -1.6034 H 0 0 0 0 0 0 7.6662 1.5228 -1.7364 H 0 0 0 0 0 0 7.9223 -0.9477 -1.8661 H 0 0 0 0 0 0 5.9098 -2.4094 -1.8633 H 0 0 0 0 0 0 3.6434 -1.4096 -1.7308 H 0 0 0 0 0 0 -0.8867 4.2784 1.5353 N 0 3 1 0 0 0 -1.8963 4.2997 1.5722 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 9 46 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03862108 > 9_R_46_15_11_10 > 46_S_9_2_1_47 > 8.42033 > 6.42288e-05 > 1 > 9_R_46_15_11_10 > 46_S_9_2_1_47 > 9_R_46_15_11_10 > 46_S_9_2_1_47 > ZINC03862108-2083 $$$$ ZINC03862113 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.2533 -2.8871 -2.3504 C 0 0 0 0 0 0 1.7356 -2.6741 -2.5042 C 0 0 0 0 0 0 1.0013 -4.3431 -0.7632 C 0 0 0 0 0 0 0.4812 -5.3775 -1.7752 C 0 0 0 0 0 0 1.1444 -1.9372 -0.1886 C 0 0 0 0 0 0 0.6291 -0.5678 -0.6105 C 0 0 0 0 0 0 -0.7066 -0.4332 -1.0564 C 0 0 0 0 0 0 -1.2044 0.8294 -1.4282 C 0 0 0 0 0 0 -0.3669 1.9581 -1.3661 C 0 0 0 0 0 0 0.9727 1.8313 -0.9371 C 0 0 0 0 0 0 1.4739 0.5664 -0.5585 C 0 0 0 0 0 0 2.7739 0.4152 -0.1390 O 0 0 0 0 0 0 3.5957 1.5144 -0.0786 C 0 0 0 0 0 0 3.2613 2.7755 -0.4343 C 0 0 0 0 0 0 1.8649 3.0180 -0.8771 C 0 0 0 0 0 0 1.4534 4.1356 -1.1874 O 0 0 0 0 0 0 4.2459 3.8691 -0.2631 C 0 0 0 0 0 0 4.4261 4.8399 -1.2753 C 0 0 0 0 0 0 5.3833 5.8611 -1.1198 C 0 0 0 0 0 0 6.1727 5.9172 0.0440 C 0 0 0 0 0 0 6.0051 4.9509 1.0536 C 0 0 0 0 0 0 5.0483 3.9286 0.9007 C 0 0 0 0 0 0 -1.5062 -1.5383 -1.1566 O 0 0 0 0 0 0 3.7606 -2.6633 -3.2902 H 0 0 0 0 0 0 3.6902 -2.2322 -1.5961 H 0 0 0 0 0 0 3.5054 -3.9170 -2.0972 H 0 0 0 0 0 0 1.3629 -3.2999 -3.3155 H 0 0 0 0 0 0 1.5537 -1.6526 -2.8416 H 0 0 0 0 0 0 2.0142 -4.5976 -0.4479 H 0 0 0 0 0 0 0.3812 -4.4197 0.1319 H 0 0 0 0 0 0 0.4309 -6.3661 -1.3158 H 0 0 0 0 0 0 -0.5235 -5.1344 -2.1242 H 0 0 0 0 0 0 1.1320 -5.4720 -2.6450 H 0 0 0 0 0 0 2.1872 -1.9089 0.1264 H 0 0 0 0 0 0 0.5712 -2.2212 0.6954 H 0 0 0 0 0 0 -2.2226 0.9527 -1.7712 H 0 0 0 0 0 0 -0.7543 2.9271 -1.6538 H 0 0 0 0 0 0 4.5775 1.2481 0.2859 H 0 0 0 0 0 0 3.8303 4.8143 -2.1768 H 0 0 0 0 0 0 5.5107 6.6045 -1.8940 H 0 0 0 0 0 0 6.9050 6.7035 0.1630 H 0 0 0 0 0 0 6.6101 4.9979 1.9479 H 0 0 0 0 0 0 4.9306 3.2030 1.6922 H 0 0 0 0 0 0 -2.4199 -1.3085 -1.2995 H 0 0 0 0 0 0 0.9467 -2.9422 -1.2649 N 0 3 0 0 0 0 -0.0267 -2.7691 -1.5102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 45 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03862113 > 38.8021 > 4.59858e-05 > 1 > ZINC03862113-2084 $$$$ ZINC03862119 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2930 1.1614 -0.1113 C 0 0 0 0 0 0 -0.5596 1.7736 0.9792 C 0 0 0 0 0 0 -1.9565 1.6264 0.9757 C 0 0 0 0 0 0 -2.7113 2.2170 2.0122 C 0 0 0 0 0 0 -2.0143 2.9189 3.0299 C 0 0 0 0 0 0 -2.6909 3.5368 4.1129 C 0 0 0 0 0 0 -1.9680 4.2261 5.1048 C 0 0 0 0 0 0 -0.5675 4.3073 5.0248 C 0 0 0 0 0 0 0.1049 3.6998 3.9496 C 0 0 0 0 0 0 -0.5933 3.0046 2.9450 C 0 0 0 0 0 0 0.1003 2.4423 1.9375 N 0 0 0 0 0 0 -4.1308 2.0848 2.0951 N 0 0 0 0 0 0 -5.0179 1.8810 1.1062 C 0 0 0 0 0 0 -4.7438 1.7513 -0.0862 O 0 0 0 0 0 0 -6.4951 1.8141 1.4843 C 0 0 0 0 0 0 -8.4482 0.8277 0.3013 C 0 0 0 0 0 0 -7.6479 3.1100 -0.2940 C 0 0 0 0 0 0 -7.9920 3.0341 -1.7683 C 0 0 0 0 0 0 -6.9616 2.8808 -2.7220 C 0 0 0 0 0 0 -7.2763 2.7898 -4.0912 C 0 0 0 0 0 0 -8.6179 2.8547 -4.5124 C 0 0 0 0 0 0 -9.6468 3.0154 -3.5654 C 0 0 0 0 0 0 -9.3365 3.1068 -2.1950 C 0 0 0 0 0 0 0.5646 0.1396 0.1535 H 0 0 0 0 0 0 1.2120 1.7318 -0.2536 H 0 0 0 0 0 0 -0.2412 1.1436 -1.0611 H 0 0 0 0 0 0 -2.4155 1.0596 0.1787 H 0 0 0 0 0 0 -3.7627 3.5080 4.2086 H 0 0 0 0 0 0 -2.4823 4.6986 5.9320 H 0 0 0 0 0 0 -0.0070 4.8358 5.7839 H 0 0 0 0 0 0 1.1809 3.7605 3.8818 H 0 0 0 0 0 0 -4.4946 2.2209 3.0253 H 0 0 0 0 0 0 -6.6382 0.9073 2.0745 H 0 0 0 0 0 0 -6.7804 2.6601 2.1120 H 0 0 0 0 0 0 -9.2035 1.1740 1.0083 H 0 0 0 0 0 0 -8.9238 0.7127 -0.6738 H 0 0 0 0 0 0 -8.1214 -0.1660 0.6113 H 0 0 0 0 0 0 -8.4720 3.5475 0.2724 H 0 0 0 0 0 0 -6.8025 3.7931 -0.1893 H 0 0 0 0 0 0 -5.9225 2.8380 -2.4221 H 0 0 0 0 0 0 -6.4889 2.6768 -4.8243 H 0 0 0 0 0 0 -8.8572 2.7903 -5.5653 H 0 0 0 0 0 0 -10.6748 3.0752 -3.8968 H 0 0 0 0 0 0 -10.1424 3.2385 -1.4862 H 0 0 0 0 0 0 -7.3020 1.7674 0.2378 N 0 3 1 0 0 0 -6.6296 1.4004 -0.4334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 45 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03862119 > 45_S_15_17_16_46 > -13.1686 > 0.000121207 > 1 > 45_S_15_17_16_46 > 45_S_15_17_16_46 > ZINC03862119-2085 $$$$ ZINC03862143 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.4433 -4.4016 -2.4039 C 0 0 0 0 0 0 5.2218 -4.3049 0.0702 C 0 0 0 0 0 0 5.4287 -2.8074 0.3543 C 0 0 0 0 0 0 4.1515 -2.1970 0.2860 O 0 0 0 0 0 0 4.0699 -0.8638 0.1139 C 0 0 0 0 0 0 5.0599 -0.1485 -0.0201 O 0 0 0 0 0 0 2.6662 -0.3771 0.0410 C 0 0 0 0 0 0 1.5628 -1.2193 0.3251 C 0 0 0 0 0 0 0.2472 -0.7237 0.2380 C 0 0 0 0 0 0 0.0143 0.6142 -0.1284 C 0 0 0 0 0 0 1.1115 1.4602 -0.4308 C 0 0 0 0 0 0 2.4249 0.9647 -0.3304 C 0 0 0 0 0 0 0.9231 2.7671 -0.8154 O 0 0 0 0 0 0 -0.4073 3.0806 -1.2156 C 0 0 0 0 0 0 -1.4036 2.4899 -0.2053 C 0 0 0 0 0 0 -1.2812 1.0711 -0.1908 O 0 0 0 0 0 0 3.7042 -5.7530 -1.2672 C 0 0 0 0 0 0 2.6282 -5.6250 -2.3270 C 0 0 0 0 0 0 1.5006 -4.8079 -2.0893 C 0 0 0 0 0 0 0.5118 -4.6640 -3.0811 C 0 0 0 0 0 0 0.6428 -5.3379 -4.3099 C 0 0 0 0 0 0 1.7604 -6.1602 -4.5470 C 0 0 0 0 0 0 2.7521 -6.3057 -3.5580 C 0 0 0 0 0 0 6.1768 -5.2096 -2.4206 H 0 0 0 0 0 0 4.8887 -4.4349 -3.3430 H 0 0 0 0 0 0 5.9854 -3.4555 -2.3947 H 0 0 0 0 0 0 6.1735 -4.8386 0.0971 H 0 0 0 0 0 0 4.6235 -4.7108 0.8878 H 0 0 0 0 0 0 6.1165 -2.3732 -0.3734 H 0 0 0 0 0 0 5.8607 -2.6533 1.3443 H 0 0 0 0 0 0 1.7025 -2.2452 0.6295 H 0 0 0 0 0 0 -0.5937 -1.3625 0.4668 H 0 0 0 0 0 0 3.2486 1.6291 -0.5531 H 0 0 0 0 0 0 -0.5149 4.1643 -1.2659 H 0 0 0 0 0 0 -0.5943 2.6907 -2.2171 H 0 0 0 0 0 0 -1.2242 2.8881 0.7945 H 0 0 0 0 0 0 -2.4251 2.7543 -0.4794 H 0 0 0 0 0 0 4.3217 -6.6369 -1.4394 H 0 0 0 0 0 0 3.1969 -5.9111 -0.3137 H 0 0 0 0 0 0 1.3720 -4.2895 -1.1494 H 0 0 0 0 0 0 -0.3549 -4.0419 -2.9015 H 0 0 0 0 0 0 -0.1203 -5.2311 -5.0691 H 0 0 0 0 0 0 1.8503 -6.6833 -5.4895 H 0 0 0 0 0 0 3.5994 -6.9468 -3.7585 H 0 0 0 0 0 0 4.5347 -4.5224 -1.2338 N 0 3 2 0 0 0 3.8579 -3.7725 -1.3154 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03862143 > 45_S_2_17_1_46 > 30.596 > 9.04087e-05 > 1 > 45_S_2_17_1_46 > 45_S_2_17_1_46 > ZINC03862143-2086 $$$$ ZINC03862175 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 7.6988 4.0553 0.0380 C 0 0 0 0 0 0 6.6942 4.3230 2.2635 C 0 0 0 0 0 0 5.4135 3.2304 0.4342 C 0 0 0 0 0 0 4.5484 2.2744 1.2890 C 0 0 0 0 0 0 3.3149 1.9099 0.6072 N 0 0 0 0 0 0 3.2525 1.1045 -0.4590 C 0 0 0 0 0 0 4.2620 0.6487 -0.9936 O 0 0 0 0 0 0 1.8960 0.8193 -0.9532 C 0 0 0 0 0 0 1.4500 0.0371 -1.9816 C 0 0 0 0 0 0 0.0303 0.1511 -1.9875 C 0 0 0 0 0 0 -0.2946 0.9964 -0.9625 C 0 0 0 0 0 0 0.8390 1.4080 -0.3271 O 0 0 0 0 0 0 -1.5929 1.5258 -0.4356 C 0 0 0 0 0 0 -1.2911 2.3854 0.6574 O 0 0 0 0 0 0 -2.3327 2.9856 1.3332 C 0 0 0 0 0 0 -3.6951 2.8338 0.9694 C 0 0 0 0 0 0 -4.7075 3.4760 1.7048 C 0 0 0 0 0 0 -4.3719 4.2759 2.8097 C 0 0 0 0 0 0 -3.0239 4.4336 3.1793 C 0 0 0 0 0 0 -1.9935 3.7909 2.4465 C 0 0 0 0 0 0 -0.6523 3.9043 2.7569 O 0 0 0 0 0 0 -0.2935 4.6508 3.9101 C 0 0 0 0 0 0 7.3637 5.0270 -0.3295 H 0 0 0 0 0 0 8.6916 4.1834 0.4729 H 0 0 0 0 0 0 7.8073 3.3899 -0.8208 H 0 0 0 0 0 0 6.1052 3.8444 3.0463 H 0 0 0 0 0 0 7.6945 4.4789 2.6712 H 0 0 0 0 0 0 6.2588 5.3040 2.0641 H 0 0 0 0 0 0 5.5685 2.7887 -0.5516 H 0 0 0 0 0 0 4.8845 4.1698 0.2616 H 0 0 0 0 0 0 4.2727 2.7319 2.2393 H 0 0 0 0 0 0 5.0979 1.3604 1.5251 H 0 0 0 0 0 0 2.4179 2.2093 0.9747 H 0 0 0 0 0 0 2.0756 -0.5443 -2.6439 H 0 0 0 0 0 0 -0.6684 -0.3273 -2.6592 H 0 0 0 0 0 0 -2.1129 2.0726 -1.2233 H 0 0 0 0 0 0 -2.2239 0.6970 -0.1115 H 0 0 0 0 0 0 -3.9960 2.2296 0.1279 H 0 0 0 0 0 0 -5.7432 3.3546 1.4207 H 0 0 0 0 0 0 -5.1494 4.7697 3.3751 H 0 0 0 0 0 0 -2.8094 5.0570 4.0331 H 0 0 0 0 0 0 -0.7428 4.2330 4.8122 H 0 0 0 0 0 0 0.7882 4.6188 4.0372 H 0 0 0 0 0 0 -0.5823 5.6982 3.8127 H 0 0 0 0 0 0 6.7484 3.4970 1.0312 N 0 3 0 0 0 0 7.1237 2.5931 1.2902 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 45 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03862175 > 29.6662 > 9.53652e-05 > 1 > ZINC03862175-2087 $$$$ ZINC03862182 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.7447 5.9538 -7.3052 C 0 0 0 0 0 0 -2.5319 6.8090 -6.2065 C 0 0 0 0 0 0 -1.8200 6.3487 -5.0816 C 0 0 0 0 0 0 -1.3237 5.0278 -5.0536 C 0 0 0 0 0 0 -1.5316 4.1744 -6.1582 C 0 0 0 0 0 0 -2.2436 4.6377 -7.2818 C 0 0 0 0 0 0 -0.5741 4.5462 -3.8814 C 0 0 0 0 0 0 0.5497 5.1959 -3.5176 C 0 0 0 0 0 0 1.3551 4.8083 -2.3412 C 0 0 0 0 0 0 2.3696 5.4090 -2.0046 O 0 0 0 0 0 0 0.9025 3.7325 -1.6316 O 0 0 0 0 0 0 -0.2652 3.0639 -1.9262 C 0 0 0 0 0 0 -1.0568 3.4379 -3.0365 C 0 0 0 0 0 0 -2.2752 2.7661 -3.2798 C 0 0 0 0 0 0 -2.7003 1.7270 -2.4324 C 0 0 0 0 0 0 -1.9076 1.3482 -1.3338 C 0 0 0 0 0 0 -0.6813 2.0046 -1.0825 C 0 0 0 0 0 0 0.1750 1.5595 0.0992 C 0 0 0 0 0 0 -0.8720 3.0445 1.7929 C 0 0 0 0 0 0 -1.7862 3.0727 3.0305 C 0 0 0 0 0 0 -1.1866 2.2537 4.1820 C 0 0 0 0 0 0 -0.8725 0.8270 3.7106 C 0 0 0 0 0 0 0.0257 0.8397 2.4609 C 0 0 0 0 0 0 -2.3409 0.3683 -0.4841 O 0 0 0 0 0 0 -3.2879 6.3099 -8.1694 H 0 0 0 0 0 0 -2.9130 7.8202 -6.2296 H 0 0 0 0 0 0 -1.6613 7.0131 -4.2443 H 0 0 0 0 0 0 -1.1418 3.1667 -6.1520 H 0 0 0 0 0 0 -2.4013 3.9866 -8.1299 H 0 0 0 0 0 0 0.9103 6.0314 -4.1009 H 0 0 0 0 0 0 -2.9046 3.0504 -4.1113 H 0 0 0 0 0 0 -3.6441 1.2400 -2.6364 H 0 0 0 0 0 0 0.4581 0.5231 -0.0924 H 0 0 0 0 0 0 1.1079 2.1181 0.1813 H 0 0 0 0 0 0 0.0639 3.5643 2.0076 H 0 0 0 0 0 0 -1.3544 3.5960 0.9843 H 0 0 0 0 0 0 -2.7732 2.6828 2.7749 H 0 0 0 0 0 0 -1.9439 4.1035 3.3534 H 0 0 0 0 0 0 -1.8778 2.2284 5.0266 H 0 0 0 0 0 0 -0.2771 2.7346 4.5471 H 0 0 0 0 0 0 -1.8022 0.2959 3.4978 H 0 0 0 0 0 0 -0.3855 0.2714 4.5142 H 0 0 0 0 0 0 0.1819 -0.1865 2.1229 H 0 0 0 0 0 0 1.0094 1.2420 2.7113 H 0 0 0 0 0 0 -3.0855 -0.1142 -0.8314 H 0 0 0 0 0 0 -0.5827 1.6463 1.3703 N 0 3 0 0 0 0 -1.4686 1.2062 1.1355 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03862182 > 33.0088 > 0.000102215 > 1 > ZINC03862182-2088 $$$$ ZINC03862183 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.3104 -4.2235 2.0695 C 0 0 0 0 0 0 -1.3707 -2.7032 1.9759 C 0 0 0 0 0 0 -2.0683 -1.9674 2.9597 C 0 0 0 0 0 0 -2.1240 -0.5579 2.8922 C 0 0 0 0 0 0 -1.4771 0.1146 1.8375 C 0 0 0 0 0 0 -0.7882 -0.6096 0.8406 C 0 0 0 0 0 0 -0.7302 -2.0207 0.9108 C 0 0 0 0 0 0 -0.0432 -2.7463 -0.0392 O 0 0 0 0 0 0 0.6527 -2.1785 -1.0678 C 0 0 0 0 0 0 1.2834 -2.8568 -1.8723 O 0 0 0 0 0 0 0.5983 -0.7042 -1.1513 C 0 0 0 0 0 0 -0.0970 0.0521 -0.2800 C 0 0 0 0 0 0 -0.0642 1.5156 -0.4259 C 0 0 0 0 0 0 -1.2503 2.2220 -0.7177 C 0 0 0 0 0 0 -1.2184 3.6236 -0.8537 C 0 0 0 0 0 0 -0.0030 4.3191 -0.6997 C 0 0 0 0 0 0 1.1823 3.6137 -0.4133 C 0 0 0 0 0 0 1.1538 2.2119 -0.2777 C 0 0 0 0 0 0 -2.8792 0.2345 3.9480 C 0 0 0 0 0 0 -1.0073 0.2458 5.6105 C 0 0 0 0 0 0 -0.9506 0.3589 7.1322 C 0 0 0 0 0 0 -2.3264 0.9176 7.4883 C 0 0 0 0 0 0 -3.2667 0.3421 6.4198 C 0 0 0 0 0 0 -2.6729 -2.6093 4.0058 O 0 0 0 0 0 0 -1.0437 -4.5421 3.0772 H 0 0 0 0 0 0 -2.2772 -4.6558 1.8100 H 0 0 0 0 0 0 -0.5680 -4.6570 1.3989 H 0 0 0 0 0 0 -1.5130 1.1934 1.7875 H 0 0 0 0 0 0 1.1396 -0.2435 -1.9652 H 0 0 0 0 0 0 -2.1822 1.6915 -0.8516 H 0 0 0 0 0 0 -2.1230 4.1665 -1.0886 H 0 0 0 0 0 0 0.0231 5.3939 -0.8134 H 0 0 0 0 0 0 2.1155 4.1486 -0.3064 H 0 0 0 0 0 0 2.0683 1.6769 -0.0636 H 0 0 0 0 0 0 -2.7840 1.3086 3.7795 H 0 0 0 0 0 0 -3.9383 -0.0116 3.8523 H 0 0 0 0 0 0 -0.2981 -0.4856 5.2184 H 0 0 0 0 0 0 -0.7691 1.2132 5.1636 H 0 0 0 0 0 0 -0.1320 0.9910 7.4811 H 0 0 0 0 0 0 -0.8196 -0.6285 7.5792 H 0 0 0 0 0 0 -2.3089 2.0070 7.4182 H 0 0 0 0 0 0 -2.6342 0.6628 8.5042 H 0 0 0 0 0 0 -3.9943 1.0917 6.1022 H 0 0 0 0 0 0 -3.8253 -0.5098 6.8114 H 0 0 0 0 0 0 -2.7325 -3.5474 3.8524 H 0 0 0 0 0 0 -2.4075 -0.1236 5.3047 N 0 3 0 0 0 0 -2.4490 -1.1408 5.2988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03862183 > 41.2488 > 8.13366e-05 > 1 > ZINC03862183-2089 $$$$ ZINC03862185 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.4251 -0.2607 0.5029 C 0 0 0 0 0 0 -1.3486 -0.5491 -0.5469 C 0 0 0 0 0 0 -1.4975 0.3554 -1.6282 O 0 0 0 0 0 0 -0.6495 0.2835 -2.6705 C 0 0 0 0 0 0 0.2756 -0.5242 -2.7797 O 0 0 0 0 0 0 -0.9274 1.2869 -3.7012 C 0 0 0 0 0 0 -0.3351 1.5519 -4.9116 C 0 0 0 0 0 0 -0.9938 2.6952 -5.5003 C 0 0 0 0 0 0 -0.8424 3.4875 -6.6651 C 0 0 0 0 0 0 -1.7028 4.5723 -6.9337 C 0 0 0 0 0 0 -2.7373 4.8990 -6.0375 C 0 0 0 0 0 0 -2.9072 4.1437 -4.8636 C 0 0 0 0 0 0 -2.0435 3.0664 -4.6023 C 0 0 0 0 0 0 -1.9661 2.1888 -3.5382 N 0 0 0 0 0 0 -2.5541 2.1783 -2.7165 H 0 0 0 0 0 0 0.7834 0.8295 -5.4078 N 0 0 0 0 0 0 1.0399 0.5070 -6.6816 C 0 0 0 0 0 0 0.3569 0.8387 -7.6486 O 0 0 0 0 0 0 2.2627 -0.3589 -6.9574 C 0 0 0 0 0 0 1.6226 -2.1473 -8.5614 C 0 0 0 0 0 0 1.3922 -2.4507 -10.0522 C 0 0 0 0 0 0 2.6861 -2.2749 -10.8602 C 0 0 0 0 0 0 3.2709 -0.8741 -10.6283 C 0 0 0 0 0 0 3.4677 -0.5911 -9.1280 C 0 0 0 0 0 0 -2.3344 -0.9432 1.3482 H 0 0 0 0 0 0 -2.3391 0.7563 0.8867 H 0 0 0 0 0 0 -3.4253 -0.3801 0.0855 H 0 0 0 0 0 0 -1.4392 -1.5754 -0.9061 H 0 0 0 0 0 0 -0.3561 -0.4414 -0.1067 H 0 0 0 0 0 0 -0.0568 3.2625 -7.3668 H 0 0 0 0 0 0 -1.5700 5.1591 -7.8326 H 0 0 0 0 0 0 -3.3945 5.7321 -6.2481 H 0 0 0 0 0 0 -3.6936 4.3998 -4.1691 H 0 0 0 0 0 0 1.3486 0.3943 -4.6898 H 0 0 0 0 0 0 3.1487 0.2483 -6.7645 H 0 0 0 0 0 0 2.2979 -1.2112 -6.2765 H 0 0 0 0 0 0 2.2885 -2.8952 -8.1268 H 0 0 0 0 0 0 0.6729 -2.2210 -8.0279 H 0 0 0 0 0 0 0.6159 -1.7944 -10.4507 H 0 0 0 0 0 0 1.0160 -3.4685 -10.1719 H 0 0 0 0 0 0 2.4898 -2.4295 -11.9230 H 0 0 0 0 0 0 3.4134 -3.0362 -10.5716 H 0 0 0 0 0 0 2.6100 -0.1233 -11.0659 H 0 0 0 0 0 0 4.2231 -0.7789 -11.1538 H 0 0 0 0 0 0 3.8183 0.4349 -9.0014 H 0 0 0 0 0 0 4.2426 -1.2436 -8.7211 H 0 0 0 0 0 0 2.2019 -0.7903 -8.3752 N 0 3 0 0 0 0 1.5115 -0.1364 -8.7441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03862185 > 12.2242 > 0.000101568 > 1 > ZINC03862185-2090 $$$$ ZINC03862186 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.7218 7.9746 -0.0048 C 0 0 0 0 0 0 -4.6059 8.2067 0.8212 C 0 0 0 0 0 0 -3.5185 7.3115 0.8069 C 0 0 0 0 0 0 -3.5424 6.1718 -0.0311 C 0 0 0 0 0 0 -4.6646 5.9500 -0.8623 C 0 0 0 0 0 0 -5.7505 6.8465 -0.8460 C 0 0 0 0 0 0 -2.3847 5.2486 -0.0660 C 0 0 0 0 0 0 -1.1297 5.7534 -0.0723 C 0 0 0 0 0 0 0.0340 5.0221 -0.0619 O 0 0 0 0 0 0 -0.0360 3.6525 0.0352 C 0 0 0 0 0 0 -1.2782 2.9827 0.0666 C 0 0 0 0 0 0 -2.5351 3.7735 0.0207 C 0 0 0 0 0 0 -3.6339 3.2206 0.0480 O 0 0 0 0 0 0 -1.3136 1.5733 0.1456 C 0 0 0 0 0 0 -0.1173 0.8335 0.1851 C 0 0 0 0 0 0 1.1223 1.4996 0.1531 C 0 0 0 0 0 0 1.1672 2.9116 0.0890 C 0 0 0 0 0 0 2.4996 3.6489 0.0774 C 0 0 0 0 0 0 3.1199 2.9334 -2.2133 C 0 0 0 0 0 0 3.7828 3.2944 -3.5577 C 0 0 0 0 0 0 5.3196 3.2944 -3.4853 C 0 0 0 0 0 0 5.9211 4.4787 -2.7168 C 0 0 0 0 0 0 5.3614 4.6637 -1.2966 C 0 0 0 0 0 0 3.9031 5.1632 -1.2931 C 0 0 0 0 0 0 2.2795 0.7773 0.1620 O 0 0 0 0 0 0 -6.5579 8.6597 0.0091 H 0 0 0 0 0 0 -4.5885 9.0712 1.4695 H 0 0 0 0 0 0 -2.6774 7.5042 1.4566 H 0 0 0 0 0 0 -4.7068 5.0895 -1.5151 H 0 0 0 0 0 0 -6.6089 6.6670 -1.4778 H 0 0 0 0 0 0 -0.9262 6.8145 -0.0999 H 0 0 0 0 0 0 -2.2633 1.0547 0.1734 H 0 0 0 0 0 0 -0.1704 -0.2454 0.2366 H 0 0 0 0 0 0 2.3970 4.5095 0.7401 H 0 0 0 0 0 0 3.2937 3.0411 0.5140 H 0 0 0 0 0 0 3.7159 2.1697 -1.7098 H 0 0 0 0 0 0 2.1577 2.4626 -2.4218 H 0 0 0 0 0 0 3.3986 4.2280 -3.9709 H 0 0 0 0 0 0 3.5009 2.5258 -4.2801 H 0 0 0 0 0 0 5.7208 3.3070 -4.5006 H 0 0 0 0 0 0 5.6712 2.3567 -3.0508 H 0 0 0 0 0 0 5.7875 5.3966 -3.2921 H 0 0 0 0 0 0 7.0016 4.3343 -2.6552 H 0 0 0 0 0 0 5.9769 5.4210 -0.8072 H 0 0 0 0 0 0 5.4871 3.7596 -0.6987 H 0 0 0 0 0 0 3.7352 5.8094 -2.1562 H 0 0 0 0 0 0 3.7490 5.8172 -0.4331 H 0 0 0 0 0 0 2.1488 -0.1466 0.3426 H 0 0 0 0 0 0 2.8746 4.0840 -1.2939 N 0 3 0 0 0 0 2.0371 4.5327 -1.6391 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862186 > 52.9064 > 9.85562e-05 > 1 > ZINC03862186-2091 $$$$ ZINC03862197 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.4535 2.9640 0.9365 C 0 0 0 0 0 0 -3.6374 1.5645 0.3734 C 0 0 0 0 0 0 -4.9307 0.9998 0.3664 C 0 0 0 0 0 0 -5.1423 -0.2924 -0.1463 C 0 0 0 0 0 0 -4.0601 -1.0266 -0.6613 C 0 0 0 0 0 0 -2.7669 -0.4719 -0.6597 C 0 0 0 0 0 0 -2.5392 0.8236 -0.1328 C 0 0 0 0 0 0 -1.2563 1.4418 -0.1297 N 0 0 0 0 0 0 -0.0413 0.8680 -0.1806 C 0 0 0 0 0 0 0.1631 -0.3415 -0.2226 O 0 0 0 0 0 0 1.1643 1.8143 -0.1651 C 0 0 0 0 0 0 2.5052 1.0390 -0.2107 C 0 0 0 0 0 0 3.9690 2.7627 -1.2495 C 0 0 0 0 0 0 5.1490 3.7126 -0.9892 C 0 0 0 0 0 0 6.3364 3.0084 -0.5010 N 0 0 0 0 0 0 6.1125 2.0459 0.5794 C 0 0 0 0 0 0 4.9175 1.1196 0.2970 C 0 0 0 0 0 0 7.5912 3.4338 -0.8116 C 0 0 0 0 0 0 8.6190 2.4844 -1.0202 C 0 0 0 0 0 0 9.9262 2.8953 -1.3460 C 0 0 0 0 0 0 10.2259 4.2644 -1.4666 C 0 0 0 0 0 0 9.2150 5.2209 -1.2607 C 0 0 0 0 0 0 7.9072 4.8142 -0.9353 C 0 0 0 0 0 0 6.9634 5.7646 -0.7227 F 0 0 0 0 0 0 -3.1159 3.6490 0.1588 H 0 0 0 0 0 0 -4.3898 3.3546 1.3373 H 0 0 0 0 0 0 -2.7259 2.9589 1.7483 H 0 0 0 0 0 0 -5.7736 1.5537 0.7548 H 0 0 0 0 0 0 -6.1356 -0.7189 -0.1484 H 0 0 0 0 0 0 -4.2221 -2.0170 -1.0622 H 0 0 0 0 0 0 -1.9671 -1.0629 -1.0794 H 0 0 0 0 0 0 -1.2863 2.4421 -0.0216 H 0 0 0 0 0 0 1.0674 2.4853 -1.0186 H 0 0 0 0 0 0 1.1062 2.4214 0.7392 H 0 0 0 0 0 0 2.5045 0.3118 0.6048 H 0 0 0 0 0 0 2.5765 0.4558 -1.1318 H 0 0 0 0 0 0 4.1854 2.1377 -2.1183 H 0 0 0 0 0 0 3.0924 3.3584 -1.5038 H 0 0 0 0 0 0 4.8672 4.4742 -0.2594 H 0 0 0 0 0 0 5.3833 4.2453 -1.9137 H 0 0 0 0 0 0 5.9409 2.6065 1.5003 H 0 0 0 0 0 0 7.0015 1.4423 0.7685 H 0 0 0 0 0 0 4.7259 0.5079 1.1805 H 0 0 0 0 0 0 5.1675 0.4307 -0.5125 H 0 0 0 0 0 0 8.4168 1.4263 -0.9531 H 0 0 0 0 0 0 10.7012 2.1589 -1.5080 H 0 0 0 0 0 0 11.2291 4.5815 -1.7162 H 0 0 0 0 0 0 9.4409 6.2737 -1.3473 H 0 0 0 0 0 0 3.7082 1.9018 -0.0674 N 0 3 0 0 0 0 3.5549 2.5255 0.7117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 49 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862197 > 52.1471 > 4.53261e-05 > 1 > ZINC03862197-2092 $$$$ ZINC03862202 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.3047 6.0194 0.1299 C 0 0 0 0 0 0 -1.2633 6.1078 1.0741 C 0 0 0 0 0 0 -0.1420 5.2619 0.9690 C 0 0 0 0 0 0 -0.0642 4.3222 -0.0810 C 0 0 0 0 0 0 -1.1056 4.2388 -1.0298 C 0 0 0 0 0 0 -2.2255 5.0864 -0.9222 C 0 0 0 0 0 0 1.1097 3.4416 -0.1946 C 0 0 0 0 0 0 2.3266 4.0002 -0.3556 C 0 0 0 0 0 0 3.5687 3.2044 -0.4457 C 0 0 0 0 0 0 4.6694 3.7038 -0.6499 O 0 0 0 0 0 0 3.4283 1.8525 -0.3129 O 0 0 0 0 0 0 2.2168 1.2356 -0.0926 C 0 0 0 0 0 0 1.0162 1.9782 -0.0371 C 0 0 0 0 0 0 -0.2054 1.3027 0.1767 C 0 0 0 0 0 0 -0.2334 -0.0986 0.3024 C 0 0 0 0 0 0 0.9629 -0.8371 0.2367 C 0 0 0 0 0 0 2.1964 -0.1705 0.0602 C 0 0 0 0 0 0 3.5099 -0.9472 0.0404 C 0 0 0 0 0 0 3.1822 -1.8277 -2.2511 C 0 0 0 0 0 0 3.8189 -2.2384 -3.5937 C 0 0 0 0 0 0 4.5613 -3.5837 -3.5169 C 0 0 0 0 0 0 5.8908 -3.5341 -2.7524 C 0 0 0 0 0 0 5.7854 -2.9519 -1.3332 C 0 0 0 0 0 0 5.5148 -1.4344 -1.3319 C 0 0 0 0 0 0 0.9269 -2.1976 0.3283 O 0 0 0 0 0 0 -3.1634 6.6713 0.2109 H 0 0 0 0 0 0 -1.3254 6.8270 1.8787 H 0 0 0 0 0 0 0.6511 5.3369 1.6992 H 0 0 0 0 0 0 -1.0490 3.5315 -1.8444 H 0 0 0 0 0 0 -3.0236 5.0259 -1.6485 H 0 0 0 0 0 0 2.4267 5.0733 -0.4404 H 0 0 0 0 0 0 -1.1348 1.8505 0.2434 H 0 0 0 0 0 0 -1.1847 -0.5915 0.4494 H 0 0 0 0 0 0 4.2047 -0.4208 0.6969 H 0 0 0 0 0 0 3.3946 -1.9386 0.4809 H 0 0 0 0 0 0 2.7959 -2.7152 -1.7456 H 0 0 0 0 0 0 2.3083 -1.2090 -2.4617 H 0 0 0 0 0 0 4.4515 -1.4525 -4.0088 H 0 0 0 0 0 0 3.0104 -2.3648 -4.3164 H 0 0 0 0 0 0 4.7641 -3.9331 -4.5313 H 0 0 0 0 0 0 3.9115 -4.3429 -3.0775 H 0 0 0 0 0 0 6.6272 -2.9731 -3.3308 H 0 0 0 0 0 0 6.2888 -4.5489 -2.6897 H 0 0 0 0 0 0 6.7479 -3.1211 -0.8466 H 0 0 0 0 0 0 5.0579 -3.4993 -0.7319 H 0 0 0 0 0 0 5.9981 -0.9745 -2.1956 H 0 0 0 0 0 0 6.0118 -0.9803 -0.4727 H 0 0 0 0 0 0 0.0760 -2.5454 0.5695 H 0 0 0 0 0 0 4.0721 -1.0588 -1.3317 N 0 3 0 0 0 0 4.0666 -0.1073 -1.6750 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862202 > 41.8792 > 0.000110454 > 1 > ZINC03862202-2093 $$$$ ZINC03862204 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.0834 -2.1064 -2.1151 C 0 0 0 0 0 0 5.1519 -1.8836 -0.9119 C 0 0 0 0 0 0 3.0356 -1.8473 -2.2767 C 0 0 0 0 0 0 2.5562 -3.2534 -1.8691 C 0 0 0 0 0 0 3.1513 -0.7044 -0.0576 C 0 0 0 0 0 0 2.1572 0.4060 -0.3860 C 0 0 0 0 0 0 0.7645 0.1698 -0.3439 C 0 0 0 0 0 0 -0.1359 1.2206 -0.6014 C 0 0 0 0 0 0 0.3481 2.5043 -0.9146 C 0 0 0 0 0 0 1.7372 2.7461 -0.9935 C 0 0 0 0 0 0 2.6388 1.6923 -0.7251 C 0 0 0 0 0 0 4.0010 1.8809 -0.8031 O 0 0 0 0 0 0 4.5763 3.0841 -1.0964 C 0 0 0 0 0 0 5.7951 3.1955 -1.1655 O 0 0 0 0 0 0 3.6478 4.2067 -1.3453 C 0 0 0 0 0 0 2.3069 4.0636 -1.3327 C 0 0 0 0 0 0 1.4661 5.2505 -1.5581 C 0 0 0 0 0 0 0.5848 5.2943 -2.6595 C 0 0 0 0 0 0 -0.2147 6.4335 -2.8764 C 0 0 0 0 0 0 -0.1324 7.5303 -1.9966 C 0 0 0 0 0 0 0.7511 7.4903 -0.9003 C 0 0 0 0 0 0 1.5521 6.3526 -0.6809 C 0 0 0 0 0 0 0.2886 -1.0777 -0.0655 O 0 0 0 0 0 0 5.6651 -2.8030 -2.8423 H 0 0 0 0 0 0 6.3148 -1.1723 -2.6292 H 0 0 0 0 0 0 7.0323 -2.5334 -1.7859 H 0 0 0 0 0 0 5.7026 -1.2918 -0.1781 H 0 0 0 0 0 0 4.9296 -2.8331 -0.4226 H 0 0 0 0 0 0 2.1662 -1.2275 -2.5001 H 0 0 0 0 0 0 3.5764 -1.9134 -3.2213 H 0 0 0 0 0 0 1.9149 -3.6710 -2.6467 H 0 0 0 0 0 0 3.3811 -3.9536 -1.7361 H 0 0 0 0 0 0 1.9667 -3.2413 -0.9521 H 0 0 0 0 0 0 3.8473 -0.2967 0.6775 H 0 0 0 0 0 0 2.6708 -1.5439 0.4450 H 0 0 0 0 0 0 -1.2046 1.0601 -0.5615 H 0 0 0 0 0 0 -0.3619 3.2990 -1.0954 H 0 0 0 0 0 0 4.0911 5.1694 -1.5586 H 0 0 0 0 0 0 0.5212 4.4606 -3.3436 H 0 0 0 0 0 0 -0.8893 6.4704 -3.7200 H 0 0 0 0 0 0 -0.7447 8.4054 -2.1646 H 0 0 0 0 0 0 0.8144 8.3347 -0.2286 H 0 0 0 0 0 0 2.2260 6.3316 0.1637 H 0 0 0 0 0 0 -0.6538 -1.1150 0.0493 H 0 0 0 0 0 0 3.8942 -1.1658 -1.2614 N 0 3 0 0 0 0 4.1988 -0.3032 -1.6943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 45 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03862204 > 31.3609 > 7.24701e-05 > 1 > ZINC03862204-2094 $$$$ ZINC03862209 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.8019 1.5235 6.4287 C 0 0 0 0 0 0 -0.2013 1.9317 5.5080 O 0 0 0 0 0 0 -1.2188 2.7500 5.9645 C 0 0 0 0 0 0 -1.2582 3.2664 7.2856 C 0 0 0 0 0 0 -2.2921 4.1296 7.6926 C 0 0 0 0 0 0 -3.3012 4.4944 6.7861 C 0 0 0 0 0 0 -3.2774 3.9896 5.4743 C 0 0 0 0 0 0 -2.2517 3.1135 5.0564 C 0 0 0 0 0 0 -2.2749 2.6473 3.7838 N 0 0 0 0 0 0 -2.1055 1.2344 3.4537 C 0 0 0 0 0 0 -0.9093 1.0275 2.5101 C 0 0 0 0 0 0 -1.1738 3.3490 1.6925 C 0 0 0 0 0 0 -2.3711 3.5455 2.6377 C 0 0 0 0 0 0 0.0495 1.6733 0.3231 C 0 0 0 0 0 0 -0.3476 2.2596 -1.0310 C 0 0 0 0 0 0 0.4140 3.2605 -1.7026 C 0 0 0 0 0 0 1.6064 3.8147 -1.1673 C 0 0 0 0 0 0 2.3231 4.8029 -1.8689 C 0 0 0 0 0 0 1.8664 5.2575 -3.1169 C 0 0 0 0 0 0 0.6887 4.7224 -3.6647 C 0 0 0 0 0 0 -0.0349 3.7336 -2.9674 C 0 0 0 0 0 0 -1.2118 3.2233 -3.5471 C 0 0 0 0 0 0 -1.9658 2.2484 -2.8769 C 0 0 0 0 0 0 -1.5406 1.7754 -1.6239 C 0 0 0 0 0 0 -2.3119 0.8616 -0.9598 O 0 0 0 0 0 0 1.5031 0.8572 5.9263 H 0 0 0 0 0 0 1.3712 2.3754 6.8033 H 0 0 0 0 0 0 0.3747 0.9752 7.2697 H 0 0 0 0 0 0 -0.5003 3.0238 8.0142 H 0 0 0 0 0 0 -2.3087 4.5153 8.7026 H 0 0 0 0 0 0 -4.0961 5.1569 7.0985 H 0 0 0 0 0 0 -4.0696 4.2686 4.7953 H 0 0 0 0 0 0 -3.0231 0.8781 2.9826 H 0 0 0 0 0 0 -1.9863 0.6331 4.3572 H 0 0 0 0 0 0 -0.8737 -0.0172 2.1975 H 0 0 0 0 0 0 0.0235 1.2315 3.0383 H 0 0 0 0 0 0 -0.2628 3.7045 2.1776 H 0 0 0 0 0 0 -1.3165 3.9646 0.8031 H 0 0 0 0 0 0 -3.3098 3.3550 2.1146 H 0 0 0 0 0 0 -2.4066 4.5865 2.9656 H 0 0 0 0 0 0 0.1666 0.5986 0.1723 H 0 0 0 0 0 0 1.0055 2.0163 0.7081 H 0 0 0 0 0 0 2.0229 3.5175 -0.2205 H 0 0 0 0 0 0 3.2318 5.2143 -1.4516 H 0 0 0 0 0 0 2.4196 6.0144 -3.6558 H 0 0 0 0 0 0 0.3462 5.0775 -4.6267 H 0 0 0 0 0 0 -1.5461 3.5847 -4.5098 H 0 0 0 0 0 0 -2.8737 1.8831 -3.3364 H 0 0 0 0 0 0 -2.9791 0.4790 -1.5215 H 0 0 0 0 0 0 -1.0112 1.9166 1.3261 N 0 3 0 0 0 0 -1.8594 1.6412 0.8413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 50 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 50 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862209 > 36.7984 > 9.83502e-05 > 1 > ZINC03862209-2095 $$$$ ZINC03862259 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.3530 3.3926 -2.6744 C 0 0 0 0 0 0 3.3688 2.7703 -0.2761 C 0 0 0 0 0 0 2.1541 1.8470 -0.3390 C 0 0 0 0 0 0 2.3412 0.4903 -0.6851 C 0 0 0 0 0 0 1.2432 -0.3852 -0.7164 C 0 0 0 0 0 0 -0.0438 0.0925 -0.4132 C 0 0 0 0 0 0 -0.2590 1.4507 -0.0817 C 0 0 0 0 0 0 0.8518 2.3286 -0.0490 C 0 0 0 0 0 0 0.7053 3.6648 0.2522 O 0 0 0 0 0 0 -0.4849 4.2665 0.5385 C 0 0 0 0 0 0 -0.5255 5.4716 0.7749 O 0 0 0 0 0 0 -1.6919 3.3878 0.5346 C 0 0 0 0 0 0 -1.5892 2.0071 0.2324 C 0 0 0 0 0 0 -2.7695 1.2225 0.2457 C 0 0 0 0 0 0 -4.0185 1.7954 0.5495 C 0 0 0 0 0 0 -4.1105 3.1650 0.8462 C 0 0 0 0 0 0 -2.9497 3.9576 0.8384 C 0 0 0 0 0 0 3.5870 0.0360 -1.0205 O 0 0 0 0 0 0 5.5329 3.2065 -1.4272 C 0 0 0 0 0 0 5.6938 4.7399 -1.2894 C 0 0 0 0 0 0 7.1684 5.1244 -1.0830 C 0 0 0 0 0 0 8.0538 4.5749 -2.2130 C 0 0 0 0 0 0 7.8928 3.0535 -2.3614 C 0 0 0 0 0 0 6.4197 2.6652 -2.5713 C 0 0 0 0 0 0 3.1428 4.4440 -2.4732 H 0 0 0 0 0 0 3.8875 3.3293 -3.6215 H 0 0 0 0 0 0 2.3951 2.8929 -2.8241 H 0 0 0 0 0 0 3.1106 3.7929 -0.0009 H 0 0 0 0 0 0 3.9989 2.3912 0.5301 H 0 0 0 0 0 0 1.3656 -1.4274 -0.9782 H 0 0 0 0 0 0 -0.8622 -0.6098 -0.4490 H 0 0 0 0 0 0 -2.7496 0.1669 0.0266 H 0 0 0 0 0 0 -4.9090 1.1826 0.5562 H 0 0 0 0 0 0 -5.0690 3.6071 1.0807 H 0 0 0 0 0 0 -3.0312 5.0113 1.0700 H 0 0 0 0 0 0 3.6281 -0.9150 -1.0667 H 0 0 0 0 0 0 5.9246 2.7532 -0.5140 H 0 0 0 0 0 0 5.3294 5.2510 -2.1815 H 0 0 0 0 0 0 5.1087 5.1209 -0.4514 H 0 0 0 0 0 0 7.5226 4.7439 -0.1234 H 0 0 0 0 0 0 7.2678 6.2101 -1.0327 H 0 0 0 0 0 0 9.0995 4.8196 -2.0168 H 0 0 0 0 0 0 7.8014 5.0674 -3.1537 H 0 0 0 0 0 0 8.2876 2.5558 -1.4739 H 0 0 0 0 0 0 8.4958 2.6996 -3.1995 H 0 0 0 0 0 0 6.3420 1.5785 -2.6344 H 0 0 0 0 0 0 6.0991 3.0560 -3.5373 H 0 0 0 0 0 0 4.1137 2.7645 -1.5609 N 0 3 2 0 0 0 4.1602 1.7671 -1.7585 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862259 > 48_R_19_2_1_49 > 42.6351 > 8.19396e-05 > 1 > 48_R_19_2_1_49 > 48_R_19_2_1_49 > ZINC03862259-2096 $$$$ ZINC03862275 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.2736 5.2891 -0.3936 C 0 0 0 0 0 0 4.5842 4.6751 -1.4561 C 0 0 0 0 0 0 3.3046 4.1270 -1.2439 C 0 0 0 0 0 0 2.7116 4.1892 0.0365 C 0 0 0 0 0 0 3.4024 4.8153 1.0974 C 0 0 0 0 0 0 4.6820 5.3615 0.8815 C 0 0 0 0 0 0 1.3425 3.5800 0.2681 C 0 0 0 0 0 0 0.1159 1.4370 0.1951 C 0 0 0 0 0 0 0.2417 -0.0991 0.2202 C 0 0 0 0 0 0 0.8931 -0.5745 1.5284 C 0 0 0 0 0 0 2.2530 0.1288 1.6997 C 0 0 0 0 0 0 2.0984 1.6588 1.6536 C 0 0 0 0 0 0 1.0390 -2.0265 1.5451 N 0 0 0 0 0 0 1.2164 -2.7474 2.6617 C 0 0 0 0 0 0 1.2802 -2.2303 3.7743 O 0 0 0 0 0 0 1.2548 -4.2353 2.4761 C 0 0 0 0 0 0 1.8344 -4.8133 1.3122 C 0 0 0 0 0 0 1.8774 -6.2162 1.1444 C 0 0 0 0 0 0 1.3469 -7.0284 2.1590 C 0 0 0 0 0 0 0.7967 -6.4677 3.2970 C 0 0 0 0 0 0 0.7390 -5.0770 3.4911 C 0 0 0 0 0 0 0.3125 -7.5516 4.1968 C 0 0 0 0 0 0 0.7971 -8.8136 3.4438 C 0 0 0 0 0 0 1.3086 -8.3930 2.1669 O 0 0 0 0 0 0 6.2542 5.7147 -0.5591 H 0 0 0 0 0 0 5.0398 4.6347 -2.4364 H 0 0 0 0 0 0 2.7898 3.6731 -2.0792 H 0 0 0 0 0 0 2.9641 4.8897 2.0832 H 0 0 0 0 0 0 5.2122 5.8444 1.6914 H 0 0 0 0 0 0 0.7125 3.8504 -0.5816 H 0 0 0 0 0 0 0.8718 4.0165 1.1514 H 0 0 0 0 0 0 -0.3148 1.7438 -0.7599 H 0 0 0 0 0 0 -0.5807 1.7632 0.9705 H 0 0 0 0 0 0 -0.7487 -0.5470 0.1148 H 0 0 0 0 0 0 0.8233 -0.4397 -0.6384 H 0 0 0 0 0 0 0.2409 -0.2917 2.3595 H 0 0 0 0 0 0 2.7042 -0.1548 2.6531 H 0 0 0 0 0 0 2.9506 -0.2017 0.9281 H 0 0 0 0 0 0 1.5227 1.9978 2.5172 H 0 0 0 0 0 0 3.0880 2.1093 1.7430 H 0 0 0 0 0 0 0.9267 -2.5575 0.6942 H 0 0 0 0 0 0 2.2659 -4.1916 0.5427 H 0 0 0 0 0 0 2.3168 -6.6631 0.2643 H 0 0 0 0 0 0 0.3100 -4.6616 4.3926 H 0 0 0 0 0 0 -0.7746 -7.5183 4.2722 H 0 0 0 0 0 0 0.7473 -7.4711 5.1934 H 0 0 0 0 0 0 -0.0063 -9.5398 3.3170 H 0 0 0 0 0 0 1.6019 -9.3022 3.9943 H 0 0 0 0 0 0 1.4326 2.1028 0.3961 N 0 3 0 0 0 0 2.0346 1.8131 -0.3629 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862275 > 45.7225 > 4.54349e-05 > 1 > ZINC03862275-2097 $$$$ ZINC03862305 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.8372 -0.9477 1.4467 C 0 0 0 0 0 0 -6.3036 -0.8114 1.3759 C 0 0 2 0 0 0 -6.2323 -1.6338 0.6610 H 0 0 0 0 0 0 -7.5465 0.0073 0.9676 C 0 0 0 0 0 0 -7.3598 0.6641 -0.3917 C 0 0 0 0 0 0 -6.1629 1.5996 -0.2932 C 0 0 0 0 0 0 -4.8622 0.8520 0.0846 C 0 0 1 0 0 0 -4.6248 0.1820 -0.7453 H 0 0 0 0 0 0 -3.7223 1.9016 0.2594 C 0 0 0 0 0 0 -3.1431 2.4332 -1.0622 C 0 0 0 0 0 0 -3.4536 1.8759 -2.1136 O 0 0 0 0 0 0 -2.2187 3.5998 -0.9956 C 0 0 0 0 0 0 -1.7413 4.1634 -2.2018 C 0 0 0 0 0 0 -0.8629 5.2639 -2.1822 C 0 0 0 0 0 0 -0.4489 5.8124 -0.9548 C 0 0 0 0 0 0 -0.9123 5.2586 0.2527 C 0 0 0 0 0 0 -1.7914 4.1575 0.2353 C 0 0 0 0 0 0 -6.5229 -1.4341 2.7832 C 0 0 0 0 0 0 -6.6254 -0.4397 3.9652 C 0 0 1 0 0 0 -7.5366 0.1540 3.8727 H 0 0 0 0 0 0 -6.6940 -1.1797 5.2875 C 0 0 0 0 0 0 -5.5164 -1.6550 5.9076 C 0 0 0 0 0 0 -5.5889 -2.3448 7.1333 C 0 0 0 0 0 0 -6.8376 -2.5647 7.7449 C 0 0 0 0 0 0 -8.0141 -2.0957 7.1306 C 0 0 0 0 0 0 -7.9432 -1.4057 5.9048 C 0 0 0 0 0 0 -5.5317 0.4622 3.9351 O 0 0 0 0 0 0 -2.8804 -0.4374 1.3672 H 0 0 0 0 0 0 -3.8213 -1.4217 2.4271 H 0 0 0 0 0 0 -3.8432 -1.7350 0.6911 H 0 0 0 0 0 0 -7.7684 0.7812 1.7033 H 0 0 0 0 0 0 -8.4252 -0.6401 0.9365 H 0 0 0 0 0 0 -8.2549 1.2250 -0.6672 H 0 0 0 0 0 0 -7.2069 -0.0837 -1.1722 H 0 0 0 0 0 0 -6.3769 2.3848 0.4346 H 0 0 0 0 0 0 -6.0402 2.1090 -1.2512 H 0 0 0 0 0 0 -2.8721 1.5065 0.8086 H 0 0 0 0 0 0 -4.0904 2.7463 0.8420 H 0 0 0 0 0 0 -2.0471 3.7551 -3.1560 H 0 0 0 0 0 0 -0.5054 5.6877 -3.1104 H 0 0 0 0 0 0 0.2259 6.6570 -0.9410 H 0 0 0 0 0 0 -0.5885 5.6823 1.1931 H 0 0 0 0 0 0 -2.1177 3.7606 1.1840 H 0 0 0 0 0 0 -7.4415 -2.0238 2.7628 H 0 0 0 0 0 0 -5.7511 -2.1727 2.9965 H 0 0 0 0 0 0 -4.5510 -1.4965 5.4495 H 0 0 0 0 0 0 -4.6879 -2.7074 7.6082 H 0 0 0 0 0 0 -6.8935 -3.0939 8.6862 H 0 0 0 0 0 0 -8.9715 -2.2669 7.6030 H 0 0 0 0 0 0 -8.8572 -1.0540 5.4477 H 0 0 0 0 0 0 -5.5425 0.9185 4.7729 H 0 0 0 0 0 0 -5.0124 -0.0408 1.2881 N 0 3 2 0 0 0 -5.0355 0.5415 2.1256 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03862305 > 2_R_52_18_4_3 > 7_S_52_9_6_8 > 19_S_27_21_18_20 > 52_R_7_2_1_53 > 51.3377 > 0.000102865 > 1 > 2_R_52_18_4_3 > 7_S_52_9_6_8 > 19_S_27_21_18_20 > 52_R_7_2_1_53 > 2_R_52_18_4_3 > 7_S_52_9_6_8 > 19_S_27_21_18_20 > 52_R_7_2_1_53 > ZINC03862305-2098 $$$$ ZINC03862316 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.0198 9.0813 7.4160 C 0 0 0 0 0 0 -4.9574 8.7493 5.9142 C 0 0 1 0 0 0 -3.9787 9.0721 5.5604 H 0 0 0 0 0 0 -5.0874 7.2120 5.6958 C 0 0 0 0 0 0 -3.0836 6.6725 4.3076 C 0 0 0 0 0 0 -2.6046 6.2374 2.9105 C 0 0 0 0 0 0 -3.2507 4.9943 2.4975 N 0 0 0 0 0 0 -4.7080 4.9749 2.6054 C 0 0 0 0 0 0 -5.1642 5.4018 4.0095 C 0 0 0 0 0 0 -2.5432 3.9343 2.0274 C 0 0 0 0 0 0 -1.4202 4.1314 1.1930 C 0 0 0 0 0 0 -0.6877 3.0306 0.7112 C 0 0 0 0 0 0 -1.0634 1.7197 1.0583 C 0 0 0 0 0 0 -2.1832 1.5004 1.8956 C 0 0 0 0 0 0 -2.9088 2.6116 2.3686 C 0 0 0 0 0 0 -2.6246 0.2584 2.2951 O 0 0 0 0 0 0 -1.9323 -0.8867 1.8149 C 0 0 0 0 0 0 -5.9827 9.5087 5.1907 N 0 0 0 0 0 0 -5.9332 10.8086 4.8165 C 0 0 0 0 0 0 -4.8126 11.6506 5.0196 C 0 0 0 0 0 0 -4.8672 13.0003 4.6069 C 0 0 0 0 0 0 -6.0366 13.4843 3.9919 C 0 0 0 0 0 0 -7.1247 12.6133 3.8068 C 0 0 0 0 0 0 -5.9686 8.7795 7.8639 H 0 0 0 0 0 0 -4.2276 8.5737 7.9699 H 0 0 0 0 0 0 -4.8967 10.1488 7.6065 H 0 0 0 0 0 0 -6.1323 6.9224 5.8258 H 0 0 0 0 0 0 -4.5480 6.6778 6.4821 H 0 0 0 0 0 0 -2.6992 5.9696 5.0505 H 0 0 0 0 0 0 -2.6441 7.6418 4.5427 H 0 0 0 0 0 0 -1.5191 6.1182 2.9339 H 0 0 0 0 0 0 -2.8122 7.0082 2.1661 H 0 0 0 0 0 0 -5.1149 5.6503 1.8507 H 0 0 0 0 0 0 -5.1190 3.9939 2.3598 H 0 0 0 0 0 0 -4.8714 4.6403 4.7361 H 0 0 0 0 0 0 -6.2544 5.4497 4.0272 H 0 0 0 0 0 0 -1.1140 5.1220 0.8917 H 0 0 0 0 0 0 0.1654 3.1888 0.0667 H 0 0 0 0 0 0 -0.4769 0.9003 0.6689 H 0 0 0 0 0 0 -3.7473 2.4146 3.0179 H 0 0 0 0 0 0 -2.4072 -1.7861 2.2070 H 0 0 0 0 0 0 -0.8929 -0.8932 2.1460 H 0 0 0 0 0 0 -1.9649 -0.9462 0.7260 H 0 0 0 0 0 0 -6.9259 9.1513 5.2767 H 0 0 0 0 0 0 -3.9088 11.3110 5.5044 H 0 0 0 0 0 0 -4.0254 13.6626 4.7635 H 0 0 0 0 0 0 -6.1012 14.5187 3.6703 H 0 0 0 0 0 0 -8.0591 12.9182 3.3455 H 0 0 0 0 0 0 -4.5723 6.7165 4.3844 N 0 3 0 0 0 0 -4.8672 7.3417 3.6490 H 0 0 0 0 0 0 -7.0322 11.3252 4.2201 N 0 3 0 0 0 0 -7.8660 10.7558 4.0539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 49 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 51 2 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03862316 > 2_S_18_4_1_3 > 141.882 > 6.37613e-05 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03862316-2099 $$$$ ZINC03862317 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.7257 5.3877 10.2631 C 0 0 0 0 0 0 -1.4697 5.1468 9.4065 C 0 0 2 0 0 0 -1.6082 5.7064 8.4821 H 0 0 0 0 0 0 -1.3347 3.6334 9.0605 C 0 0 0 0 0 0 0.0298 1.9168 7.9120 C 0 0 0 0 0 0 1.0197 1.6434 6.7650 C 0 0 0 0 0 0 0.4664 2.0637 5.4797 N 0 0 0 0 0 0 -0.0632 3.4247 5.4358 C 0 0 0 0 0 0 -1.0614 3.6666 6.5790 C 0 0 0 0 0 0 0.4718 1.2504 4.3916 C 0 0 0 0 0 0 1.5689 0.3979 4.1350 C 0 0 0 0 0 0 1.5688 -0.4454 3.0084 C 0 0 0 0 0 0 0.4735 -0.4519 2.1251 C 0 0 0 0 0 0 -0.6371 0.3919 2.3655 C 0 0 0 0 0 0 -0.6224 1.2326 3.4960 C 0 0 0 0 0 0 -1.7558 0.4528 1.5644 O 0 0 0 0 0 0 -1.7981 -0.3716 0.4068 C 0 0 0 0 0 0 -0.2866 5.6762 10.0931 N 0 0 0 0 0 0 0.1185 6.9663 10.1564 C 0 0 0 0 0 0 -0.5289 8.0350 9.4897 C 0 0 0 0 0 0 -0.0361 9.3509 9.6333 C 0 0 0 0 0 0 1.0986 9.5763 10.4343 C 0 0 0 0 0 0 1.7123 8.4862 11.0760 C 0 0 0 0 0 0 -2.8697 6.4448 10.4927 H 0 0 0 0 0 0 -3.6293 5.0560 9.7478 H 0 0 0 0 0 0 -2.6833 4.8523 11.2136 H 0 0 0 0 0 0 -2.3200 3.2135 8.8427 H 0 0 0 0 0 0 -0.9892 3.0969 9.9468 H 0 0 0 0 0 0 -0.8218 1.2382 7.8228 H 0 0 0 0 0 0 0.5156 1.6841 8.8612 H 0 0 0 0 0 0 1.2551 0.5768 6.7538 H 0 0 0 0 0 0 1.9651 2.1632 6.9304 H 0 0 0 0 0 0 0.7757 4.1190 5.5084 H 0 0 0 0 0 0 -0.5326 3.6447 4.4753 H 0 0 0 0 0 0 -1.9535 3.0578 6.4145 H 0 0 0 0 0 0 -1.3842 4.7069 6.5456 H 0 0 0 0 0 0 2.4339 0.3887 4.7813 H 0 0 0 0 0 0 2.4151 -1.0895 2.8150 H 0 0 0 0 0 0 0.5100 -1.1128 1.2713 H 0 0 0 0 0 0 -1.4898 1.8515 3.6627 H 0 0 0 0 0 0 -1.7523 -1.4298 0.6680 H 0 0 0 0 0 0 -0.9867 -0.1344 -0.2828 H 0 0 0 0 0 0 -2.7369 -0.2043 -0.1213 H 0 0 0 0 0 0 0.0569 5.1103 10.8588 H 0 0 0 0 0 0 -1.4116 7.8944 8.8828 H 0 0 0 0 0 0 -0.5236 10.1825 9.1407 H 0 0 0 0 0 0 1.4918 10.5798 10.5611 H 0 0 0 0 0 0 2.5863 8.5857 11.7126 H 0 0 0 0 0 0 -0.4508 3.3274 7.8959 N 0 3 0 0 0 0 0.3915 3.8799 7.9583 H 0 0 0 0 0 0 1.2059 7.2388 10.9139 N 0 3 0 0 0 0 1.7051 6.4999 11.4156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 49 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 51 2 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03862317 > 2_R_18_4_1_3 > 141.773 > 9.01824e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03862317-2100 $$$$ ZINC03862328 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -9.0329 2.7857 6.9357 C 0 0 0 0 0 0 -8.4333 2.3496 5.6139 C 0 0 0 0 0 0 -8.4329 3.2335 4.5136 C 0 0 0 0 0 0 -7.8882 2.8249 3.2800 C 0 0 0 0 0 0 -7.3533 1.5283 3.1518 C 0 0 0 0 0 0 -7.3462 0.6416 4.2461 C 0 0 0 0 0 0 -7.8917 1.0534 5.4783 C 0 0 0 0 0 0 -6.6018 1.0307 1.6058 S 0 0 0 0 0 0 -7.1586 1.8329 0.5093 O 0 0 0 0 0 0 -6.5908 -0.4348 1.5148 O 0 0 0 0 0 0 -4.8507 1.5286 1.7427 C 0 0 0 0 0 0 -4.1438 1.1137 0.4344 C 0 0 0 0 0 0 -2.2043 1.3928 -1.0580 C 0 0 0 0 0 0 -0.7554 1.8956 -1.1787 C 0 0 0 0 0 0 0.1750 1.1444 -0.2121 C 0 0 0 0 0 0 -0.3766 1.2409 1.2199 C 0 0 0 0 0 0 -1.8344 0.7540 1.2907 C 0 0 0 0 0 0 1.5351 1.6460 -0.2876 N 0 0 0 0 0 0 1.9522 2.9403 -0.0141 C 0 0 0 0 0 0 3.3038 3.0009 -0.2002 C 0 0 0 0 0 0 3.7408 1.7090 -0.6000 C 0 0 0 0 0 0 2.6434 0.8973 -0.6463 C 0 0 0 0 0 0 -10.0943 2.5374 6.9680 H 0 0 0 0 0 0 -8.5408 2.2896 7.7730 H 0 0 0 0 0 0 -8.9300 3.8622 7.0775 H 0 0 0 0 0 0 -8.8587 4.2229 4.6107 H 0 0 0 0 0 0 -7.8946 3.4947 2.4319 H 0 0 0 0 0 0 -6.9394 -0.3535 4.1347 H 0 0 0 0 0 0 -7.9021 0.3693 6.3159 H 0 0 0 0 0 0 -4.4698 1.0257 2.6307 H 0 0 0 0 0 0 -4.8541 2.6050 1.9142 H 0 0 0 0 0 0 -4.6870 1.5741 -0.3939 H 0 0 0 0 0 0 -4.2432 0.0360 0.2859 H 0 0 0 0 0 0 -2.8376 1.9747 -1.7306 H 0 0 0 0 0 0 -2.2667 0.3554 -1.3940 H 0 0 0 0 0 0 -0.7187 2.9689 -0.9860 H 0 0 0 0 0 0 -0.4013 1.7638 -2.2031 H 0 0 0 0 0 0 0.1984 0.0921 -0.5037 H 0 0 0 0 0 0 0.2463 0.6462 1.8911 H 0 0 0 0 0 0 -0.3107 2.2678 1.5829 H 0 0 0 0 0 0 -2.1911 0.8740 2.3138 H 0 0 0 0 0 0 -1.8790 -0.3146 1.0693 H 0 0 0 0 0 0 1.2617 3.7134 0.2889 H 0 0 0 0 0 0 3.9184 3.8804 -0.0646 H 0 0 0 0 0 0 4.7538 1.4075 -0.8296 H 0 0 0 0 0 0 2.5644 -0.1495 -0.9058 H 0 0 0 0 0 0 -2.7080 1.5015 0.3412 N 0 3 0 0 0 0 -2.6456 2.4835 0.5750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 47 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03862328 > 30.6934 > 0.000105866 > 1 > ZINC03862328-2101 $$$$ ZINC03862338 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.3553 -9.0331 -2.7333 C 0 0 0 0 0 0 1.0107 -8.4629 -1.4729 C 0 0 0 0 0 0 1.1700 -7.0608 -1.6228 O 0 0 0 0 0 0 1.7281 -6.3581 -0.6317 C 0 0 0 0 0 0 2.1084 -6.8088 0.4464 O 0 0 0 0 0 0 1.8291 -4.8626 -0.9587 C 0 0 0 0 0 0 2.7016 -4.1006 0.0599 C 0 0 0 0 0 0 2.7424 -2.5964 -0.2499 C 0 0 0 0 0 0 0.5196 -2.7063 -1.2962 C 0 0 0 0 0 0 0.4317 -4.2172 -1.0211 C 0 0 0 0 0 0 1.4015 -0.5376 -0.4540 C 0 0 0 0 0 0 0.0809 0.1678 -0.0548 C 0 0 0 0 0 0 0.2035 1.6934 -0.1380 C 0 0 0 0 0 0 1.2509 2.1749 -0.5589 O 0 0 0 0 0 0 -0.8596 2.4056 0.2760 N 0 0 0 0 0 0 -1.0311 3.8179 0.3109 C 0 0 0 0 0 0 -2.0607 4.3214 1.1361 C 0 0 0 0 0 0 -2.3061 5.7060 1.2113 C 0 0 0 0 0 0 -1.5288 6.6020 0.4547 C 0 0 0 0 0 0 -0.5087 6.1104 -0.3804 C 0 0 0 0 0 0 -0.2611 4.7261 -0.4573 C 0 0 0 0 0 0 -0.6259 -8.5897 -2.9033 H 0 0 0 0 0 0 0.9684 -8.8459 -3.6152 H 0 0 0 0 0 0 0.2220 -10.1116 -2.6449 H 0 0 0 0 0 0 1.9824 -8.9319 -1.3095 H 0 0 0 0 0 0 0.3933 -8.6761 -0.5988 H 0 0 0 0 0 0 2.2964 -4.7892 -1.9419 H 0 0 0 0 0 0 3.7162 -4.5048 0.0507 H 0 0 0 0 0 0 2.3276 -4.2587 1.0738 H 0 0 0 0 0 0 3.2447 -2.4238 -1.2042 H 0 0 0 0 0 0 3.3424 -2.0959 0.5127 H 0 0 0 0 0 0 -0.4896 -2.2942 -1.2935 H 0 0 0 0 0 0 0.9219 -2.5347 -2.2969 H 0 0 0 0 0 0 -0.1630 -4.6935 -1.8036 H 0 0 0 0 0 0 -0.1043 -4.3977 -0.0870 H 0 0 0 0 0 0 1.6718 -0.2884 -1.4829 H 0 0 0 0 0 0 2.2012 -0.1325 0.1709 H 0 0 0 0 0 0 -0.1974 -0.0967 0.9661 H 0 0 0 0 0 0 -0.7398 -0.1307 -0.7069 H 0 0 0 0 0 0 -1.6336 1.8862 0.6576 H 0 0 0 0 0 0 -2.6722 3.6559 1.7276 H 0 0 0 0 0 0 -3.0920 6.0838 1.8498 H 0 0 0 0 0 0 -1.7166 7.6651 0.5117 H 0 0 0 0 0 0 0.0849 6.7972 -0.9668 H 0 0 0 0 0 0 0.5214 4.3909 -1.1209 H 0 0 0 0 0 0 1.3715 -2.0165 -0.2868 N 0 3 0 0 0 0 0.9722 -2.2012 0.6235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 46 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03862338 > 25.6141 > 7.12054e-05 > 1 > ZINC03862338-2102 $$$$ ZINC03862350 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.7705 -9.2811 -0.4783 C 0 0 0 0 0 0 3.5873 -9.1779 0.9109 C 0 0 0 0 0 0 4.1439 -8.0938 1.6127 C 0 0 0 0 0 0 4.8868 -7.1028 0.9334 C 0 0 0 0 0 0 5.0714 -7.2068 -0.4663 C 0 0 0 0 0 0 4.5099 -8.3000 -1.1627 C 0 0 0 0 0 0 5.8560 -6.1710 -1.2499 C 0 0 0 0 0 0 5.2361 -4.7659 -1.1849 C 0 0 0 0 0 0 4.9074 -4.5806 1.3076 C 0 0 0 0 0 0 5.4625 -5.9492 1.7337 C 0 0 0 0 0 0 5.3827 -2.5636 -0.0544 C 0 0 0 0 0 0 3.9209 -2.1041 -0.2816 C 0 0 0 0 0 0 3.8013 -0.5793 -0.4092 C 0 0 0 0 0 0 4.8247 0.0972 -0.3282 O 0 0 0 0 0 0 2.4461 -0.0028 -0.6238 C 0 0 0 0 0 0 1.2868 -0.8110 -0.7217 C 0 0 0 0 0 0 0.0226 -0.2216 -0.9197 C 0 0 0 0 0 0 -0.1045 1.1754 -1.0208 C 0 0 0 0 0 0 1.0528 1.9913 -0.9474 C 0 0 0 0 0 0 2.3124 1.3999 -0.7381 C 0 0 0 0 0 0 0.9728 3.3589 -1.0678 O 0 0 0 0 0 0 -0.2520 3.8320 -1.6192 C 0 0 0 0 0 0 -1.4317 3.1178 -0.9406 C 0 0 0 0 0 0 -1.3551 1.7192 -1.1985 O 0 0 0 0 0 0 3.3473 -10.1174 -1.0176 H 0 0 0 0 0 0 3.0234 -9.9349 1.4384 H 0 0 0 0 0 0 3.9934 -8.0405 2.6822 H 0 0 0 0 0 0 4.6413 -8.4056 -2.2308 H 0 0 0 0 0 0 5.8941 -6.4845 -2.2950 H 0 0 0 0 0 0 6.8935 -6.1678 -0.9125 H 0 0 0 0 0 0 4.1596 -4.8161 -1.3590 H 0 0 0 0 0 0 5.6523 -4.1950 -2.0171 H 0 0 0 0 0 0 5.1058 -3.8870 2.1269 H 0 0 0 0 0 0 3.8216 -4.6256 1.2036 H 0 0 0 0 0 0 5.2239 -6.1069 2.7873 H 0 0 0 0 0 0 6.5518 -5.9752 1.6784 H 0 0 0 0 0 0 6.0111 -2.2101 -0.8751 H 0 0 0 0 0 0 5.7846 -2.0826 0.8403 H 0 0 0 0 0 0 3.2859 -2.4176 0.5467 H 0 0 0 0 0 0 3.5162 -2.5451 -1.1923 H 0 0 0 0 0 0 1.3329 -1.8862 -0.6454 H 0 0 0 0 0 0 -0.8623 -0.8382 -0.9874 H 0 0 0 0 0 0 3.1807 2.0415 -0.6743 H 0 0 0 0 0 0 -0.3181 4.9087 -1.4619 H 0 0 0 0 0 0 -0.2637 3.6616 -2.6968 H 0 0 0 0 0 0 -1.4261 3.2971 0.1355 H 0 0 0 0 0 0 -2.3783 3.4970 -1.3261 H 0 0 0 0 0 0 5.5462 -4.0391 0.0768 N 0 3 0 0 0 0 6.5394 -4.1703 0.2176 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 48 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862350 > 52.462 > 0.000131658 > 1 > ZINC03862350-2103 $$$$ ZINC03862351 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.1848 -1.6105 -0.9223 C 0 0 0 0 0 0 2.8376 -3.8749 -0.1776 C 0 0 0 0 0 0 2.8752 -4.8348 1.0250 C 0 0 0 0 0 0 3.7082 -4.2543 2.1786 C 0 0 0 0 0 0 3.1993 -2.8548 2.5653 C 0 0 2 0 0 0 2.1814 -2.9585 2.9467 H 0 0 0 0 0 0 3.1597 -1.9401 1.3162 C 0 0 0 0 0 0 4.0437 -2.2402 3.6981 C 0 0 0 0 0 0 3.4994 -0.9655 3.9688 O 0 0 0 0 0 0 4.2763 0.0278 4.4459 C 0 0 0 0 0 0 5.4098 -0.1431 4.8924 O 0 0 0 0 0 0 3.5613 1.4091 4.3426 C 0 0 0 0 0 0 4.3659 2.6170 4.8804 C 0 0 0 0 0 0 3.6898 3.6607 5.5634 C 0 0 0 0 0 0 4.3840 4.7865 6.0468 C 0 0 0 0 0 0 5.7705 4.8990 5.8461 C 0 0 0 0 0 0 6.4577 3.8885 5.1517 C 0 0 0 0 0 0 5.7614 2.7644 4.6672 C 0 0 0 0 0 0 3.2167 1.6553 2.8548 C 0 0 0 0 0 0 4.2377 1.6799 1.8712 C 0 0 0 0 0 0 3.9331 1.8963 0.5131 C 0 0 0 0 0 0 2.5994 2.0962 0.1139 C 0 0 0 0 0 0 1.5726 2.0781 1.0753 C 0 0 0 0 0 0 1.8788 1.8613 2.4332 C 0 0 0 0 0 0 2.3773 1.2487 5.1094 O 0 0 0 0 0 0 3.1467 -1.3873 -1.3872 H 0 0 0 0 0 0 1.5318 -2.0401 -1.6837 H 0 0 0 0 0 0 1.7381 -0.6669 -0.6045 H 0 0 0 0 0 0 2.1930 -4.2917 -0.9539 H 0 0 0 0 0 0 3.8347 -3.7846 -0.6139 H 0 0 0 0 0 0 1.8608 -5.0427 1.3708 H 0 0 0 0 0 0 3.2901 -5.7972 0.7190 H 0 0 0 0 0 0 3.6648 -4.9230 3.0407 H 0 0 0 0 0 0 4.7590 -4.2034 1.8864 H 0 0 0 0 0 0 4.1728 -1.7437 0.9593 H 0 0 0 0 0 0 2.7302 -0.9712 1.5770 H 0 0 0 0 0 0 4.0079 -2.8548 4.5985 H 0 0 0 0 0 0 5.0882 -2.1643 3.3897 H 0 0 0 0 0 0 2.6204 3.6201 5.7140 H 0 0 0 0 0 0 3.8501 5.5692 6.5669 H 0 0 0 0 0 0 6.3040 5.7631 6.2164 H 0 0 0 0 0 0 7.5224 3.9780 4.9886 H 0 0 0 0 0 0 6.3271 2.0176 4.1319 H 0 0 0 0 0 0 5.2717 1.5507 2.1562 H 0 0 0 0 0 0 4.7288 1.9410 -0.2177 H 0 0 0 0 0 0 2.3672 2.2971 -0.9227 H 0 0 0 0 0 0 0.5490 2.2610 0.7789 H 0 0 0 0 0 0 1.0725 1.8747 3.1535 H 0 0 0 0 0 0 2.6582 1.1363 6.0057 H 0 0 0 0 0 0 2.3419 -2.5333 0.2270 N 0 3 1 0 0 0 1.4156 -2.6681 0.6102 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862351 > 5_R_8_7_4_6 > 50_S_7_2_1_51 > 75.7259 > 3.8069e-05 > 1 > 5_R_8_7_4_6 > 50_S_7_2_1_51 > 5_R_8_7_4_6 > 50_S_7_2_1_51 > ZINC03862351-2104 $$$$ ZINC03862352 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.4668 2.4850 0.9248 C 0 0 0 0 0 0 -6.5107 1.6051 3.2318 C 0 0 0 0 0 0 -5.7809 0.7052 4.2447 C 0 0 0 0 0 0 -4.3472 1.1969 4.4972 C 0 0 0 0 0 0 -3.5784 1.3266 3.1710 C 0 0 1 0 0 0 -3.4936 0.3301 2.7323 H 0 0 0 0 0 0 -4.3633 2.2263 2.1875 C 0 0 0 0 0 0 -2.1448 1.8390 3.3977 C 0 0 0 0 0 0 -1.5097 1.8832 2.1377 O 0 0 0 0 0 0 -0.1800 2.0801 2.0480 C 0 0 0 0 0 0 0.5526 2.2754 3.0179 O 0 0 0 0 0 0 0.2976 2.1953 0.5707 C 0 0 0 0 0 0 -0.3821 1.1066 -0.2882 C 0 0 0 0 0 0 -0.2226 -0.2648 0.0308 C 0 0 0 0 0 0 -0.8401 -1.2648 -0.7451 C 0 0 0 0 0 0 -1.6229 -0.9097 -1.8584 C 0 0 0 0 0 0 -1.7835 0.4463 -2.1965 C 0 0 0 0 0 0 -1.1670 1.4461 -1.4188 C 0 0 0 0 0 0 1.8268 2.0885 0.3821 C 0 0 0 0 0 0 2.6284 1.2123 1.1584 C 0 0 0 0 0 0 4.0177 1.1216 0.9467 C 0 0 0 0 0 0 4.6305 1.8940 -0.0557 C 0 0 0 0 0 0 3.8499 2.7512 -0.8512 C 0 0 0 0 0 0 2.4610 2.8425 -0.6372 C 0 0 0 0 0 0 -0.1360 3.4904 0.1849 O 0 0 0 0 0 0 -6.6153 3.5225 1.2300 H 0 0 0 0 0 0 -5.9142 2.4866 -0.0166 H 0 0 0 0 0 0 -7.4468 2.0476 0.7267 H 0 0 0 0 0 0 -7.5024 1.1948 3.0315 H 0 0 0 0 0 0 -6.6639 2.5984 3.6591 H 0 0 0 0 0 0 -5.7594 -0.3249 3.8840 H 0 0 0 0 0 0 -6.3335 0.6813 5.1860 H 0 0 0 0 0 0 -3.8311 0.5058 5.1668 H 0 0 0 0 0 0 -4.3707 2.1589 5.0130 H 0 0 0 0 0 0 -4.4014 3.2507 2.5637 H 0 0 0 0 0 0 -3.8439 2.2676 1.2277 H 0 0 0 0 0 0 -1.6043 1.1699 4.0698 H 0 0 0 0 0 0 -2.1453 2.8327 3.8483 H 0 0 0 0 0 0 0.3877 -0.5619 0.8710 H 0 0 0 0 0 0 -0.6976 -2.3072 -0.4965 H 0 0 0 0 0 0 -2.0810 -1.6779 -2.4653 H 0 0 0 0 0 0 -2.3636 0.7203 -3.0662 H 0 0 0 0 0 0 -1.2896 2.4788 -1.7121 H 0 0 0 0 0 0 2.1918 0.5984 1.9319 H 0 0 0 0 0 0 4.6156 0.4557 1.5527 H 0 0 0 0 0 0 5.6963 1.8225 -0.2204 H 0 0 0 0 0 0 4.3166 3.3344 -1.6324 H 0 0 0 0 0 0 1.8828 3.4910 -1.2798 H 0 0 0 0 0 0 0.3888 4.0921 0.6932 H 0 0 0 0 0 0 -5.7418 1.7157 1.9640 N 0 3 2 0 0 0 -5.6402 0.7764 1.6023 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862352 > 5_S_8_7_4_6 > 50_R_7_2_1_51 > 77.0775 > 7.57748e-05 > 1 > 5_S_8_7_4_6 > 50_R_7_2_1_51 > 5_S_8_7_4_6 > 50_R_7_2_1_51 > ZINC03862352-2105 $$$$ ZINC03862354 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4536 0.4851 4.9726 C 0 0 0 0 0 0 0.1827 1.0826 5.0407 C 0 0 0 0 0 0 -0.5046 1.4121 3.8574 C 0 0 0 0 0 0 0.0642 1.1498 2.5883 C 0 0 0 0 0 0 1.3483 0.5491 2.5351 C 0 0 0 0 0 0 2.0352 0.2196 3.7200 C 0 0 0 0 0 0 -0.7323 1.5359 1.3294 C 0 0 0 0 0 0 -0.0189 1.1371 0.0030 C 0 0 0 0 0 0 -0.8101 1.4698 -1.2843 C 0 0 0 0 0 0 -0.0896 1.0156 -2.5667 C 0 0 0 0 0 0 -2.0513 0.5524 -4.0284 C 0 0 0 0 0 0 -2.7743 0.9651 -5.3244 C 0 0 0 0 0 0 -1.8600 0.8801 -6.4081 O 0 0 0 0 0 0 -0.7540 1.7599 -6.2703 C 0 0 0 0 0 0 0.0357 1.3677 -5.0073 C 0 0 0 0 0 0 -2.0122 0.7928 1.3597 C 0 0 0 0 0 0 -3.0140 0.2116 1.3596 N 0 0 0 0 0 0 -0.9638 3.0578 1.3174 C 0 0 0 0 0 0 -2.2566 3.6201 1.1691 C 0 0 0 0 0 0 -2.4310 5.0173 1.1436 C 0 0 0 0 0 0 -1.3197 5.8711 1.2647 C 0 0 0 0 0 0 -0.0316 5.3267 1.4149 C 0 0 0 0 0 0 0.1440 3.9302 1.4404 C 0 0 0 0 0 0 1.9814 0.2316 5.8814 H 0 0 0 0 0 0 -0.2655 1.2891 6.0026 H 0 0 0 0 0 0 -1.4789 1.8753 3.9325 H 0 0 0 0 0 0 1.8381 0.3264 1.6006 H 0 0 0 0 0 0 3.0127 -0.2392 3.6716 H 0 0 0 0 0 0 0.1691 0.0622 0.0197 H 0 0 0 0 0 0 0.9558 1.6234 -0.0503 H 0 0 0 0 0 0 -1.7913 0.9998 -1.2236 H 0 0 0 0 0 0 -0.9867 2.5453 -1.3331 H 0 0 0 0 0 0 0.8939 1.4898 -2.5876 H 0 0 0 0 0 0 0.0921 -0.0611 -2.5459 H 0 0 0 0 0 0 -1.7733 -0.5019 -4.0900 H 0 0 0 0 0 0 -2.7478 0.6435 -3.1946 H 0 0 0 0 0 0 -3.1811 1.9751 -5.2481 H 0 0 0 0 0 0 -3.6155 0.2978 -5.5166 H 0 0 0 0 0 0 -1.0946 2.7957 -6.2217 H 0 0 0 0 0 0 -0.1205 1.6745 -7.1541 H 0 0 0 0 0 0 0.8733 2.0552 -4.8760 H 0 0 0 0 0 0 0.4636 0.3718 -5.1412 H 0 0 0 0 0 0 -3.1379 3.0001 1.0834 H 0 0 0 0 0 0 -3.4223 5.4375 1.0439 H 0 0 0 0 0 0 -1.4567 6.9436 1.2576 H 0 0 0 0 0 0 0.8210 5.9824 1.5246 H 0 0 0 0 0 0 1.1395 3.5301 1.5734 H 0 0 0 0 0 0 -0.8351 1.3817 -3.8019 N 0 3 0 0 0 0 -1.1416 2.3387 -3.6826 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 48 1 0 0 0 16 17 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862354 > 81.9499 > 5.76329e-05 > 1 > ZINC03862354-2106 $$$$ ZINC03862361 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.3715 6.3529 -5.8215 C 0 0 0 0 0 0 -5.1201 5.7387 -5.1918 C 0 0 0 0 0 0 -5.4975 5.0975 -3.9818 O 0 0 0 0 0 0 -4.5260 4.4501 -3.2515 C 0 0 0 0 0 0 -4.9454 3.7887 -2.0827 C 0 0 0 0 0 0 -4.0265 3.0981 -1.2713 C 0 0 0 0 0 0 -2.6532 3.0570 -1.6132 C 0 0 0 0 0 0 -2.2308 3.7237 -2.7890 C 0 0 0 0 0 0 -3.1547 4.4109 -3.5994 C 0 0 0 0 0 0 -1.7157 2.3597 -0.7834 N 0 0 0 0 0 0 -0.7220 1.5727 -1.2311 C 0 0 0 0 0 0 -0.4402 1.3150 -2.3953 O 0 0 0 0 0 0 0.1052 1.0168 -0.0778 C 0 0 0 0 0 0 -0.6327 1.5311 1.1656 C 0 0 2 0 0 0 -1.1019 0.7021 1.6992 H 0 0 0 0 0 0 -1.7032 2.4195 0.5562 C 0 0 0 0 0 0 -2.3172 3.1986 1.2809 O 0 0 0 0 0 0 -0.2106 2.3165 3.4959 C 0 0 0 0 0 0 0.5813 3.3476 4.2708 C 0 0 0 0 0 0 1.8099 2.9992 4.8752 C 0 0 0 0 0 0 2.5498 3.9707 5.5786 C 0 0 0 0 0 0 2.0687 5.2890 5.6830 C 0 0 0 0 0 0 0.8432 5.6374 5.0855 C 0 0 0 0 0 0 0.0983 4.6708 4.3809 C 0 0 0 0 0 0 2.7834 6.2188 6.3541 F 0 0 0 0 0 0 -7.1163 5.5864 -6.0368 H 0 0 0 0 0 0 -6.8270 7.0835 -5.1528 H 0 0 0 0 0 0 -6.1311 6.8584 -6.7569 H 0 0 0 0 0 0 -4.3867 6.5223 -4.9953 H 0 0 0 0 0 0 -4.6774 5.0196 -5.8828 H 0 0 0 0 0 0 -5.9911 3.8125 -1.8108 H 0 0 0 0 0 0 -4.4016 2.6036 -0.3871 H 0 0 0 0 0 0 -1.1943 3.7165 -3.0950 H 0 0 0 0 0 0 -2.7860 4.9001 -4.4882 H 0 0 0 0 0 0 0.1129 -0.0733 -0.1302 H 0 0 0 0 0 0 1.1320 1.3747 -0.1612 H 0 0 0 0 0 0 -1.2774 2.5135 3.6213 H 0 0 0 0 0 0 -0.0210 1.3191 3.8974 H 0 0 0 0 0 0 2.1981 1.9912 4.8235 H 0 0 0 0 0 0 3.4884 3.7129 6.0497 H 0 0 0 0 0 0 0.4783 6.6511 5.1792 H 0 0 0 0 0 0 -0.8471 4.9626 3.9424 H 0 0 0 0 0 0 0.1790 2.3827 2.0721 N 0 3 0 0 0 0 0.0344 3.3468 1.7932 H 0 0 0 0 0 0 1.1615 2.1623 2.0073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 43 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862361 > 14_R_43_16_13_15 > 17.6027 > 9.17414e-05 > 1 > 14_R_43_16_13_15 > 14_R_43_16_13_15 > ZINC03862361-2107 $$$$ ZINC03862362 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 10.0474 9.4729 4.1216 C 0 0 0 0 0 0 8.9135 8.5210 3.7375 C 0 0 0 0 0 0 7.6943 9.2493 3.7536 O 0 0 0 0 0 0 6.5278 8.5861 3.4441 C 0 0 0 0 0 0 5.3396 9.3385 3.4857 C 0 0 0 0 0 0 4.0981 8.7493 3.1835 C 0 0 0 0 0 0 4.0185 7.3816 2.8300 C 0 0 0 0 0 0 5.2131 6.6223 2.7907 C 0 0 0 0 0 0 6.4535 7.2168 3.0930 C 0 0 0 0 0 0 2.7543 6.7866 2.5182 N 0 0 0 0 0 0 1.6391 6.9350 3.2531 C 0 0 0 0 0 0 1.5182 7.5460 4.3080 O 0 0 0 0 0 0 0.4686 6.1741 2.6421 C 0 0 0 0 0 0 1.0554 5.6142 1.3393 C 0 0 1 0 0 0 0.6030 6.1088 0.4775 H 0 0 0 0 0 0 2.5173 6.0142 1.4478 C 0 0 0 0 0 0 3.3353 5.5014 0.6879 O 0 0 0 0 0 0 0.9051 3.6376 -0.1750 C 0 0 0 0 0 0 1.0382 2.1300 -0.1677 C 0 0 0 0 0 0 -0.1095 1.3115 -0.0710 C 0 0 0 0 0 0 0.0254 -0.0911 -0.0457 C 0 0 0 0 0 0 1.3008 -0.6815 -0.1178 C 0 0 0 0 0 0 2.4449 0.1314 -0.2186 C 0 0 0 0 0 0 2.3171 1.5345 -0.2446 C 0 0 0 0 0 0 1.4263 -2.0265 -0.0883 F 0 0 0 0 0 0 9.8880 9.8882 5.1170 H 0 0 0 0 0 0 11.0080 8.9576 4.1234 H 0 0 0 0 0 0 10.1141 10.3042 3.4195 H 0 0 0 0 0 0 8.8730 7.6938 4.4479 H 0 0 0 0 0 0 9.0998 8.1115 2.7434 H 0 0 0 0 0 0 5.3857 10.3836 3.7568 H 0 0 0 0 0 0 3.2130 9.3677 3.2339 H 0 0 0 0 0 0 5.2029 5.5747 2.5296 H 0 0 0 0 0 0 7.3386 6.6007 3.0489 H 0 0 0 0 0 0 -0.3568 6.8642 2.4592 H 0 0 0 0 0 0 0.1307 5.4068 3.3397 H 0 0 0 0 0 0 1.6879 4.0648 -0.8053 H 0 0 0 0 0 0 -0.0514 3.9271 -0.6146 H 0 0 0 0 0 0 -1.1031 1.7360 -0.0280 H 0 0 0 0 0 0 -0.8470 -0.7265 0.0224 H 0 0 0 0 0 0 3.4194 -0.3329 -0.2826 H 0 0 0 0 0 0 3.2124 2.1355 -0.3364 H 0 0 0 0 0 0 1.0075 4.1354 1.2126 N 0 3 0 0 0 0 0.2415 3.7441 1.7403 H 0 0 0 0 0 0 1.8812 3.7693 1.5731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 43 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862362 > 14_S_43_16_13_15 > 18.2787 > 8.09486e-05 > 1 > 14_S_43_16_13_15 > 14_S_43_16_13_15 > ZINC03862362-2108 $$$$ ZINC03862363 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.1676 4.7840 0.7772 C 0 0 0 0 0 0 -0.3799 3.7450 -0.0221 O 0 0 0 0 0 0 0.3182 2.5632 -0.1256 C 0 0 0 0 0 0 1.5824 2.3257 0.4676 C 0 0 0 0 0 0 2.2251 1.0828 0.3048 C 0 0 0 0 0 0 1.6149 0.0606 -0.4520 C 0 0 0 0 0 0 0.3544 0.2909 -1.0405 C 0 0 0 0 0 0 -0.2829 1.5349 -0.8768 C 0 0 0 0 0 0 2.3104 -1.2704 -0.6425 C 0 0 0 0 0 0 3.1321 -1.2850 -1.9413 C 0 0 0 0 0 0 4.5828 -2.6885 -3.4096 C 0 0 1 0 0 0 3.9755 -2.3882 -4.2657 H 0 0 0 0 0 0 5.9566 -2.0059 -3.4270 C 0 0 0 0 0 0 6.9076 -3.1602 -3.7251 C 0 0 0 0 0 0 8.1136 -2.9777 -3.8393 O 0 0 0 0 0 0 6.2519 -4.3328 -3.7876 N 0 0 0 0 0 0 4.9410 -4.1511 -3.5687 C 0 0 0 0 0 0 4.0757 -4.9998 -3.3681 O 0 0 0 0 0 0 6.8695 -5.5987 -4.0486 C 0 0 0 0 0 0 7.8024 -5.7369 -5.1068 C 0 0 0 0 0 0 8.4111 -6.9798 -5.3678 C 0 0 0 0 0 0 8.0972 -8.0999 -4.5788 C 0 0 0 0 0 0 7.1741 -7.9769 -3.5256 C 0 0 0 0 0 0 6.5635 -6.7359 -3.2592 C 0 0 0 0 0 0 8.6812 -9.2932 -4.8312 F 0 0 0 0 0 0 0.2957 4.4660 1.8128 H 0 0 0 0 0 0 1.1243 5.1287 0.3829 H 0 0 0 0 0 0 -0.5138 5.6349 0.7768 H 0 0 0 0 0 0 2.0770 3.0845 1.0554 H 0 0 0 0 0 0 3.1862 0.9302 0.7745 H 0 0 0 0 0 0 -0.1430 -0.4759 -1.6169 H 0 0 0 0 0 0 -1.2505 1.7087 -1.3266 H 0 0 0 0 0 0 2.9454 -1.4606 0.2248 H 0 0 0 0 0 0 1.5539 -2.0575 -0.6501 H 0 0 0 0 0 0 2.4758 -1.0835 -2.7904 H 0 0 0 0 0 0 3.8707 -0.4813 -1.9167 H 0 0 0 0 0 0 6.0337 -1.2563 -4.2163 H 0 0 0 0 0 0 6.2303 -1.5417 -2.4789 H 0 0 0 0 0 0 8.0699 -4.8954 -5.7305 H 0 0 0 0 0 0 9.1239 -7.0797 -6.1736 H 0 0 0 0 0 0 6.9389 -8.8430 -2.9242 H 0 0 0 0 0 0 5.8611 -6.6810 -2.4407 H 0 0 0 0 0 0 3.8166 -2.5795 -2.1450 N 0 3 0 0 0 0 3.1222 -3.3200 -2.1991 H 0 0 0 0 0 0 4.4118 -2.7963 -1.3577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 43 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862363 > 11_S_43_17_13_12 > 25.3738 > 9.18636e-05 > 1 > 11_S_43_17_13_12 > 11_S_43_17_13_12 > ZINC03862363-2109 $$$$ ZINC03862364 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.0521 3.7955 2.5216 C 0 0 0 0 0 0 6.7382 3.5821 3.0177 O 0 0 0 0 0 0 5.8993 2.7515 2.3097 C 0 0 0 0 0 0 4.6257 2.5155 2.8622 C 0 0 0 0 0 0 3.6977 1.6814 2.2112 C 0 0 0 0 0 0 4.0354 1.0711 0.9857 C 0 0 0 0 0 0 5.3095 1.2986 0.4245 C 0 0 0 0 0 0 6.2358 2.1326 1.0808 C 0 0 0 0 0 0 3.0324 0.1883 0.2743 C 0 0 0 0 0 0 2.1034 1.0191 -0.6252 C 0 0 0 0 0 0 0.2145 0.8994 -2.2531 C 0 0 2 0 0 0 0.7812 1.5427 -2.9289 H 0 0 0 0 0 0 -0.9585 1.6503 -1.6095 C 0 0 0 0 0 0 -2.1777 0.9985 -2.2539 C 0 0 0 0 0 0 -3.3124 1.3846 -2.0010 O 0 0 0 0 0 0 -1.8212 -0.0160 -3.0624 N 0 0 0 0 0 0 -0.4879 -0.1589 -3.0761 C 0 0 0 0 0 0 0.1713 -1.0831 -3.5457 O 0 0 0 0 0 0 -2.7313 -0.8500 -3.7906 C 0 0 0 0 0 0 -3.9158 -1.3375 -3.1827 C 0 0 0 0 0 0 -4.8038 -2.1606 -3.9020 C 0 0 0 0 0 0 -4.5229 -2.5093 -5.2344 C 0 0 0 0 0 0 -3.3526 -2.0323 -5.8501 C 0 0 0 0 0 0 -2.4618 -1.2076 -5.1359 C 0 0 0 0 0 0 -5.3752 -3.3026 -5.9220 F 0 0 0 0 0 0 8.6096 2.8604 2.4519 H 0 0 0 0 0 0 8.0359 4.2813 1.5451 H 0 0 0 0 0 0 8.5926 4.4501 3.2053 H 0 0 0 0 0 0 4.3661 2.9805 3.8030 H 0 0 0 0 0 0 2.7339 1.5182 2.6715 H 0 0 0 0 0 0 5.5975 0.8361 -0.5087 H 0 0 0 0 0 0 7.2026 2.2824 0.6239 H 0 0 0 0 0 0 2.4617 -0.3608 1.0256 H 0 0 0 0 0 0 3.5748 -0.5588 -0.3085 H 0 0 0 0 0 0 2.6996 1.5638 -1.3601 H 0 0 0 0 0 0 1.5835 1.7677 -0.0242 H 0 0 0 0 0 0 -1.0125 1.5380 -0.5261 H 0 0 0 0 0 0 -0.9456 2.7151 -1.8482 H 0 0 0 0 0 0 -4.1680 -1.0866 -2.1621 H 0 0 0 0 0 0 -5.7075 -2.5264 -3.4365 H 0 0 0 0 0 0 -3.1445 -2.3032 -6.8751 H 0 0 0 0 0 0 -1.5741 -0.8580 -5.6432 H 0 0 0 0 0 0 1.1122 0.1729 -1.3231 N 0 3 0 0 0 0 0.5679 -0.3609 -0.6597 H 0 0 0 0 0 0 1.5994 -0.5011 -1.9080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 43 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862364 > 11_R_43_17_13_12 > 24.968 > 7.92286e-05 > 1 > 11_R_43_17_13_12 > 11_R_43_17_13_12 > ZINC03862364-2110 $$$$ ZINC03862365 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.3247 4.4718 1.4017 C 0 0 0 0 0 0 -0.2705 3.5075 0.5451 O 0 0 0 0 0 0 0.4171 2.3411 0.2968 C 0 0 0 0 0 0 1.7126 2.0547 0.7930 C 0 0 0 0 0 0 2.3414 0.8327 0.4835 C 0 0 0 0 0 0 1.6859 -0.1194 -0.3250 C 0 0 0 0 0 0 0.3944 0.1593 -0.8172 C 0 0 0 0 0 0 -0.2291 1.3823 -0.5071 C 0 0 0 0 0 0 2.3658 -1.4266 -0.6726 C 0 0 0 0 0 0 3.1103 -1.3244 -2.0134 C 0 0 0 0 0 0 4.4699 -2.5943 -3.6803 C 0 0 1 0 0 0 3.8154 -2.2428 -4.4799 H 0 0 0 0 0 0 5.8444 -1.9028 -3.7149 C 0 0 0 0 0 0 6.8023 -3.0535 -4.0046 C 0 0 0 0 0 0 8.0124 -2.8859 -4.0929 O 0 0 0 0 0 0 6.1380 -4.2091 -4.1171 N 0 0 0 0 0 0 4.8251 -4.0419 -3.9343 C 0 0 0 0 0 0 3.9543 -4.9031 -3.8494 O 0 0 0 0 0 0 6.7669 -5.4778 -4.1604 C 0 0 0 0 0 0 7.4010 -5.9411 -5.3342 C 0 0 0 0 0 0 8.0183 -7.2075 -5.3398 C 0 0 0 0 0 0 8.0068 -8.0063 -4.1787 C 0 0 0 0 0 0 7.3817 -7.5392 -3.0054 C 0 0 0 0 0 0 6.7649 -6.2749 -2.9955 C 0 0 0 0 0 0 6.1735 -5.8065 -1.8667 F 0 0 0 0 0 0 1.2583 4.8527 0.9857 H 0 0 0 0 0 0 -0.3531 5.3178 1.5164 H 0 0 0 0 0 0 0.5110 4.0625 2.3955 H 0 0 0 0 0 0 2.2425 2.7591 1.4166 H 0 0 0 0 0 0 3.3275 0.6407 0.8816 H 0 0 0 0 0 0 -0.1372 -0.5545 -1.4300 H 0 0 0 0 0 0 -1.2204 1.5930 -0.8834 H 0 0 0 0 0 0 3.0502 -1.6913 0.1356 H 0 0 0 0 0 0 1.6085 -2.2123 -0.7055 H 0 0 0 0 0 0 2.4063 -1.0517 -2.8022 H 0 0 0 0 0 0 3.8505 -0.5238 -1.9611 H 0 0 0 0 0 0 5.9118 -1.1664 -4.5173 H 0 0 0 0 0 0 6.1196 -1.4194 -2.7769 H 0 0 0 0 0 0 7.4241 -5.3365 -6.2298 H 0 0 0 0 0 0 8.5060 -7.5675 -6.2354 H 0 0 0 0 0 0 8.4835 -8.9766 -4.1866 H 0 0 0 0 0 0 7.3797 -8.1486 -2.1134 H 0 0 0 0 0 0 3.7784 -2.5940 -2.3688 N 0 3 0 0 0 0 3.0816 -3.3305 -2.4437 H 0 0 0 0 0 0 4.4186 -2.8810 -1.6402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 43 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862365 > 11_S_43_17_13_12 > 8.09863 > 9.01123e-05 > 1 > 11_S_43_17_13_12 > 11_S_43_17_13_12 > ZINC03862365-2111 $$$$ ZINC03862366 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.4538 12.9825 1.9268 C 0 0 0 0 0 0 -3.0227 11.7159 2.2266 O 0 0 0 0 0 0 -2.1996 10.6125 2.2231 C 0 0 0 0 0 0 -2.7843 9.3834 2.5839 C 0 0 0 0 0 0 -2.0235 8.1996 2.6086 C 0 0 0 0 0 0 -0.6563 8.2320 2.2652 C 0 0 0 0 0 0 -0.0596 9.4582 1.9048 C 0 0 0 0 0 0 -0.8246 10.6409 1.8834 C 0 0 0 0 0 0 0.1598 6.9570 2.2732 C 0 0 0 0 0 0 0.0471 6.2186 0.9300 C 0 0 0 0 0 0 0.8194 4.2232 -0.3589 C 0 0 2 0 0 0 1.0696 4.8698 -1.2020 H 0 0 0 0 0 0 -0.4393 3.3809 -0.6322 C 0 0 0 0 0 0 0.0932 1.9519 -0.6224 C 0 0 0 0 0 0 -0.6372 0.9843 -0.7968 O 0 0 0 0 0 0 1.4096 1.9359 -0.3846 N 0 0 0 0 0 0 1.8932 3.1692 -0.2107 C 0 0 0 0 0 0 3.0221 3.5000 0.1408 O 0 0 0 0 0 0 2.1432 0.7592 -0.0946 C 0 0 0 0 0 0 2.4998 -0.1512 -1.1138 C 0 0 0 0 0 0 3.2277 -1.3126 -0.7880 C 0 0 0 0 0 0 3.5947 -1.5669 0.5488 C 0 0 0 0 0 0 3.2305 -0.6625 1.5662 C 0 0 0 0 0 0 2.5029 0.4979 1.2451 C 0 0 0 0 0 0 2.1318 1.3687 2.2184 F 0 0 0 0 0 0 -3.2255 13.7491 1.9977 H 0 0 0 0 0 0 -1.6651 13.2435 2.6338 H 0 0 0 0 0 0 -2.0548 13.0106 0.9121 H 0 0 0 0 0 0 -3.8318 9.3570 2.8499 H 0 0 0 0 0 0 -2.5062 7.2776 2.8992 H 0 0 0 0 0 0 0.9882 9.5126 1.6461 H 0 0 0 0 0 0 -0.3347 11.5620 1.6052 H 0 0 0 0 0 0 -0.1885 6.3287 3.0953 H 0 0 0 0 0 0 1.1990 7.2074 2.4951 H 0 0 0 0 0 0 0.3931 6.8704 0.1253 H 0 0 0 0 0 0 -1.0004 5.9913 0.7230 H 0 0 0 0 0 0 -0.8726 3.5980 -1.6099 H 0 0 0 0 0 0 -1.2174 3.4912 0.1238 H 0 0 0 0 0 0 2.2189 0.0268 -2.1422 H 0 0 0 0 0 0 3.5030 -2.0138 -1.5639 H 0 0 0 0 0 0 4.1514 -2.4604 0.7948 H 0 0 0 0 0 0 3.5053 -0.8617 2.5917 H 0 0 0 0 0 0 0.8339 4.9674 0.9233 N 0 3 0 0 0 0 0.5497 4.3589 1.6796 H 0 0 0 0 0 0 1.8136 5.1860 1.0844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 43 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862366 > 11_R_43_17_13_12 > 8.08673 > 9.71977e-05 > 1 > 11_R_43_17_13_12 > 11_R_43_17_13_12 > ZINC03862366-2112 $$$$ ZINC03862368 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.9689 -4.5048 -6.3765 C 0 0 0 0 0 0 -3.8009 -3.7880 -6.7502 O 0 0 0 0 0 0 -3.2496 -2.9182 -5.8364 C 0 0 0 0 0 0 -2.1222 -2.1875 -6.2540 C 0 0 0 0 0 0 -1.4907 -1.2731 -5.3908 C 0 0 0 0 0 0 -1.9761 -1.0706 -4.0762 C 0 0 0 0 0 0 -3.1100 -1.8076 -3.6555 C 0 0 0 0 0 0 -3.7405 -2.7191 -4.5241 C 0 0 0 0 0 0 -1.3292 -0.1441 -3.1945 N 0 0 0 0 0 0 -1.9602 0.7176 -2.3764 C 0 0 0 0 0 0 -3.1685 0.8586 -2.2299 O 0 0 0 0 0 0 -0.9664 1.5346 -1.5575 C 0 0 0 0 0 0 0.3913 1.0698 -2.0994 C 0 0 2 0 0 0 0.8930 1.8606 -2.6604 H 0 0 0 0 0 0 0.0005 -0.0285 -3.0646 C 0 0 0 0 0 0 0.8753 -0.7819 -3.4855 O 0 0 0 0 0 0 2.0380 1.3969 -0.2516 C 0 0 0 0 0 0 3.0074 0.6771 0.6988 C 0 0 0 0 0 0 3.7457 1.6663 1.5745 C 0 0 0 0 0 0 4.9714 2.2180 1.1427 C 0 0 0 0 0 0 5.6497 3.1499 1.9516 C 0 0 0 0 0 0 5.1077 3.5329 3.1930 C 0 0 0 0 0 0 3.8877 2.9818 3.6282 C 0 0 0 0 0 0 3.2068 2.0496 2.8218 C 0 0 0 0 0 0 -5.2902 -5.1285 -7.2107 H 0 0 0 0 0 0 -4.7784 -5.1629 -5.5278 H 0 0 0 0 0 0 -5.7911 -3.8300 -6.1344 H 0 0 0 0 0 0 -1.7415 -2.3324 -7.2550 H 0 0 0 0 0 0 -0.6313 -0.7346 -5.7628 H 0 0 0 0 0 0 -3.5214 -1.6845 -2.6637 H 0 0 0 0 0 0 -4.6044 -3.2543 -4.1600 H 0 0 0 0 0 0 -1.1105 1.3309 -0.4959 H 0 0 0 0 0 0 -1.1368 2.5979 -1.7336 H 0 0 0 0 0 0 2.5939 2.0999 -0.8754 H 0 0 0 0 0 0 1.3252 1.9861 0.3285 H 0 0 0 0 0 0 2.4755 -0.0270 1.3415 H 0 0 0 0 0 0 3.7405 0.0921 0.1399 H 0 0 0 0 0 0 5.4096 1.9330 0.1967 H 0 0 0 0 0 0 6.5911 3.5700 1.6252 H 0 0 0 0 0 0 5.6320 4.2450 3.8153 H 0 0 0 0 0 0 3.4796 3.2732 4.5862 H 0 0 0 0 0 0 2.2755 1.6340 3.1795 H 0 0 0 0 0 0 1.3059 0.4453 -1.1137 N 0 3 0 0 0 0 1.9708 -0.0786 -1.6769 H 0 0 0 0 0 0 0.8054 -0.2322 -0.5555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 43 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862368 > 13_R_43_15_12_14 > 24.8386 > 7.57062e-05 > 1 > 13_R_43_15_12_14 > 13_R_43_15_12_14 > ZINC03862368-2113 $$$$ ZINC03862369 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.7637 6.1823 -9.3141 C 0 0 0 0 0 0 2.5057 6.5752 -7.9736 O 0 0 0 0 0 0 2.2364 5.5931 -7.0471 C 0 0 0 0 0 0 1.9658 6.0160 -5.7328 C 0 0 0 0 0 0 1.6777 5.0861 -4.7167 C 0 0 0 0 0 0 1.6573 3.6986 -4.9970 C 0 0 0 0 0 0 1.9298 3.2726 -6.3192 C 0 0 0 0 0 0 2.2153 4.2071 -7.3331 C 0 0 0 0 0 0 1.3671 2.7436 -3.9700 N 0 0 0 0 0 0 0.5153 1.7116 -4.1039 C 0 0 0 0 0 0 -0.1691 1.4341 -5.0816 O 0 0 0 0 0 0 0.4276 0.8933 -2.8203 C 0 0 0 0 0 0 1.4550 1.5746 -1.9075 C 0 0 1 0 0 0 2.3182 0.9318 -1.7244 H 0 0 0 0 0 0 1.9063 2.7547 -2.7417 C 0 0 0 0 0 0 2.5585 3.6435 -2.1989 O 0 0 0 0 0 0 0.7001 1.1509 0.4338 C 0 0 0 0 0 0 0.2116 1.8189 1.7285 C 0 0 0 0 0 0 -0.0179 0.7928 2.8170 C 0 0 0 0 0 0 -1.2810 0.1779 2.9573 C 0 0 0 0 0 0 -1.4880 -0.7878 3.9610 C 0 0 0 0 0 0 -0.4365 -1.1417 4.8272 C 0 0 0 0 0 0 0.8230 -0.5278 4.6925 C 0 0 0 0 0 0 1.0336 0.4383 3.6899 C 0 0 0 0 0 0 3.6486 5.5480 -9.3806 H 0 0 0 0 0 0 1.9101 5.6598 -9.7481 H 0 0 0 0 0 0 2.9488 7.0694 -9.9197 H 0 0 0 0 0 0 1.9799 7.0727 -5.5069 H 0 0 0 0 0 0 1.4745 5.4646 -3.7262 H 0 0 0 0 0 0 1.9196 2.2237 -6.5801 H 0 0 0 0 0 0 2.4134 3.8345 -8.3267 H 0 0 0 0 0 0 0.6894 -0.1448 -3.0312 H 0 0 0 0 0 0 -0.5924 0.9232 -2.4356 H 0 0 0 0 0 0 -0.0332 0.4131 0.1024 H 0 0 0 0 0 0 1.6266 0.6076 0.6312 H 0 0 0 0 0 0 0.9368 2.5515 2.0880 H 0 0 0 0 0 0 -0.7200 2.3628 1.5613 H 0 0 0 0 0 0 -2.1047 0.4393 2.3084 H 0 0 0 0 0 0 -2.4559 -1.2566 4.0738 H 0 0 0 0 0 0 -0.5981 -1.8800 5.6007 H 0 0 0 0 0 0 1.6254 -0.7972 5.3654 H 0 0 0 0 0 0 2.0065 0.9020 3.6094 H 0 0 0 0 0 0 0.9275 2.1386 -0.6421 N 0 3 0 0 0 0 0.0876 2.6709 -0.8222 H 0 0 0 0 0 0 1.6355 2.8040 -0.3427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 43 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862369 > 13_S_43_15_12_14 > 25.1199 > 9.56943e-05 > 1 > 13_S_43_15_12_14 > 13_S_43_15_12_14 > ZINC03862369-2114 $$$$ ZINC03862372 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.1483 4.7757 0.7630 C 0 0 0 0 0 0 -0.4036 3.7179 -0.0081 O 0 0 0 0 0 0 0.3084 2.5444 -0.1119 C 0 0 0 0 0 0 1.5893 2.3326 0.4547 C 0 0 0 0 0 0 2.2454 1.0964 0.2938 C 0 0 0 0 0 0 1.6321 0.0555 -0.4344 C 0 0 0 0 0 0 0.3552 0.2602 -0.9963 C 0 0 0 0 0 0 -0.2956 1.4976 -0.8347 C 0 0 0 0 0 0 2.3416 -1.2684 -0.6229 C 0 0 0 0 0 0 3.1344 -1.2896 -1.9395 C 0 0 0 0 0 0 4.5712 -2.6940 -3.4203 C 0 0 1 0 0 0 3.9427 -2.4126 -4.2674 H 0 0 0 0 0 0 5.9367 -1.9973 -3.4753 C 0 0 0 0 0 0 6.8950 -3.1465 -3.7692 C 0 0 0 0 0 0 8.0968 -2.9511 -3.9058 O 0 0 0 0 0 0 6.2500 -4.3262 -3.8008 N 0 0 0 0 0 0 4.9410 -4.1548 -3.5643 C 0 0 0 0 0 0 4.0859 -5.0072 -3.3365 O 0 0 0 0 0 0 6.8754 -5.5900 -4.0493 C 0 0 0 0 0 0 7.7905 -5.7380 -5.1208 C 0 0 0 0 0 0 8.4066 -6.9787 -5.3707 C 0 0 0 0 0 0 8.1170 -8.0879 -4.5558 C 0 0 0 0 0 0 7.2110 -7.9549 -3.4882 C 0 0 0 0 0 0 6.5941 -6.7150 -3.2343 C 0 0 0 0 0 0 1.0906 5.1275 0.3411 H 0 0 0 0 0 0 -0.5445 5.6172 0.7667 H 0 0 0 0 0 0 0.3053 4.4745 1.7996 H 0 0 0 0 0 0 2.0869 3.1062 1.0203 H 0 0 0 0 0 0 3.2193 0.9635 0.7427 H 0 0 0 0 0 0 -0.1445 -0.5212 -1.5505 H 0 0 0 0 0 0 -1.2756 1.6517 -1.2641 H 0 0 0 0 0 0 2.9984 -1.4383 0.2323 H 0 0 0 0 0 0 1.5962 -2.0658 -0.6031 H 0 0 0 0 0 0 2.4567 -1.1088 -2.7764 H 0 0 0 0 0 0 3.8622 -0.4760 -1.9422 H 0 0 0 0 0 0 5.9914 -1.2623 -4.2800 H 0 0 0 0 0 0 6.2223 -1.5121 -2.5413 H 0 0 0 0 0 0 8.0380 -4.9045 -5.7634 H 0 0 0 0 0 0 9.1060 -7.0802 -6.1887 H 0 0 0 0 0 0 8.5916 -9.0398 -4.7491 H 0 0 0 0 0 0 6.9908 -8.8088 -2.8632 H 0 0 0 0 0 0 5.9053 -6.6504 -2.4050 H 0 0 0 0 0 0 3.8318 -2.5774 -2.1410 N 0 3 0 0 0 0 3.1475 -3.3287 -2.1706 H 0 0 0 0 0 0 4.4477 -2.7764 -1.3649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 43 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862372 > 11_S_43_17_13_12 > 26.4371 > 0.000115352 > 1 > 11_S_43_17_13_12 > 11_S_43_17_13_12 > ZINC03862372-2115 $$$$ ZINC03862373 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.0486 3.7908 2.5236 C 0 0 0 0 0 0 6.7419 3.5531 3.0277 O 0 0 0 0 0 0 5.9040 2.7305 2.3094 C 0 0 0 0 0 0 4.6380 2.4701 2.8684 C 0 0 0 0 0 0 3.7117 1.6417 2.2077 C 0 0 0 0 0 0 4.0434 1.0620 0.9660 C 0 0 0 0 0 0 5.3098 1.3139 0.3980 C 0 0 0 0 0 0 6.2345 2.1421 1.0640 C 0 0 0 0 0 0 3.0420 0.1854 0.2445 C 0 0 0 0 0 0 2.0972 1.0265 -0.6285 C 0 0 0 0 0 0 0.1952 0.9229 -2.2420 C 0 0 2 0 0 0 0.7485 1.5874 -2.9084 H 0 0 0 0 0 0 -0.9816 1.6443 -1.5725 C 0 0 0 0 0 0 -2.1979 0.9850 -2.2145 C 0 0 0 0 0 0 -3.3349 1.3482 -1.9379 O 0 0 0 0 0 0 -1.8341 -0.0070 -3.0472 N 0 0 0 0 0 0 -0.4993 -0.1277 -3.0806 C 0 0 0 0 0 0 0.1715 -1.0295 -3.5772 O 0 0 0 0 0 0 -2.7382 -0.8432 -3.7789 C 0 0 0 0 0 0 -3.9037 -1.3651 -3.1639 C 0 0 0 0 0 0 -4.7862 -2.1907 -3.8859 C 0 0 0 0 0 0 -4.5174 -2.5079 -5.2296 C 0 0 0 0 0 0 -3.3648 -1.9964 -5.8525 C 0 0 0 0 0 0 -2.4808 -1.1692 -5.1341 C 0 0 0 0 0 0 8.5895 4.4356 3.2164 H 0 0 0 0 0 0 8.6146 2.8632 2.4277 H 0 0 0 0 0 0 8.0177 4.2980 1.5584 H 0 0 0 0 0 0 4.3830 2.9118 3.8216 H 0 0 0 0 0 0 2.7539 1.4592 2.6732 H 0 0 0 0 0 0 5.5931 0.8750 -0.5479 H 0 0 0 0 0 0 7.1955 2.3112 0.6014 H 0 0 0 0 0 0 2.4831 -0.3851 0.9888 H 0 0 0 0 0 0 3.5857 -0.5438 -0.3591 H 0 0 0 0 0 0 2.6814 1.5925 -1.3568 H 0 0 0 0 0 0 1.5757 1.7570 -0.0070 H 0 0 0 0 0 0 -1.0215 1.5130 -0.4907 H 0 0 0 0 0 0 -0.9879 2.7129 -1.7934 H 0 0 0 0 0 0 -4.1450 -1.1380 -2.1351 H 0 0 0 0 0 0 -5.6755 -2.5791 -3.4099 H 0 0 0 0 0 0 -5.1976 -3.1400 -5.7833 H 0 0 0 0 0 0 -3.1614 -2.2387 -6.8861 H 0 0 0 0 0 0 -1.6070 -0.7916 -5.6455 H 0 0 0 0 0 0 1.1078 0.1860 -1.3356 N 0 3 0 0 0 0 0.5737 -0.3673 -0.6800 H 0 0 0 0 0 0 1.5948 -0.4706 -1.9400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 43 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03862373 > 11_R_43_17_13_12 > 26.0246 > 9.41961e-05 > 1 > 11_R_43_17_13_12 > 11_R_43_17_13_12 > ZINC03862373-2116 $$$$ ZINC03862374 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.8187 -0.1434 -1.1851 C 0 0 0 0 0 0 -6.1295 -1.4441 -0.7306 C 0 0 0 0 0 0 -5.0194 -2.0844 -2.8849 C 0 0 0 0 0 0 -5.8307 -3.3688 -3.1246 C 0 0 0 0 0 0 -3.7618 -0.7375 -1.2306 C 0 0 0 0 0 0 -3.3668 -0.4982 0.2502 C 0 0 0 0 0 0 -2.2001 0.4019 0.3674 N 0 0 0 0 0 0 -0.8337 -0.0108 0.2367 C 0 0 0 0 0 0 -0.2895 -1.2948 0.0566 C 0 0 0 0 0 0 1.1170 -1.3814 -0.0760 C 0 0 0 0 0 0 1.9287 -0.2173 -0.0342 C 0 0 0 0 0 0 1.3567 1.0642 0.1466 C 0 0 0 0 0 0 -0.0403 1.1220 0.2864 C 0 0 0 0 0 0 -0.9024 2.2448 0.4675 N 0 0 0 0 0 0 -2.1672 1.7554 0.4922 C 0 0 0 0 0 0 -0.4730 3.6518 0.3827 C 0 0 0 0 0 0 -0.7870 4.2435 -0.9916 C 0 0 0 0 0 0 -1.5274 3.6221 -1.7588 O 0 0 0 0 0 0 -0.2133 5.5393 -1.3262 C 0 0 0 0 0 0 -0.3146 6.2976 -2.4608 C 0 0 0 0 0 0 0.4523 7.4740 -2.2311 C 0 0 0 0 0 0 0.9667 7.3504 -0.9721 C 0 0 0 0 0 0 0.5692 6.1760 -0.4067 O 0 0 0 0 0 0 -7.7423 0.0072 -0.6228 H 0 0 0 0 0 0 -6.2052 0.7421 -1.0223 H 0 0 0 0 0 0 -7.1034 -0.1708 -2.2376 H 0 0 0 0 0 0 -6.8259 -2.2751 -0.8497 H 0 0 0 0 0 0 -5.9527 -1.3996 0.3444 H 0 0 0 0 0 0 -5.4657 -1.2509 -3.4300 H 0 0 0 0 0 0 -4.0372 -2.2380 -3.3360 H 0 0 0 0 0 0 -5.4266 -4.2209 -2.5763 H 0 0 0 0 0 0 -6.8826 -3.2583 -2.8592 H 0 0 0 0 0 0 -5.8112 -3.6352 -4.1832 H 0 0 0 0 0 0 -4.0450 0.2078 -1.6974 H 0 0 0 0 0 0 -2.8727 -1.0719 -1.7691 H 0 0 0 0 0 0 -3.1226 -1.4433 0.7375 H 0 0 0 0 0 0 -4.1904 -0.0620 0.8152 H 0 0 0 0 0 0 -0.8963 -2.1874 0.0243 H 0 0 0 0 0 0 1.5876 -2.3472 -0.2110 H 0 0 0 0 0 0 3.0022 -0.3129 -0.1398 H 0 0 0 0 0 0 1.9815 1.9462 0.1780 H 0 0 0 0 0 0 -3.1893 3.5353 0.6011 H 0 0 0 0 0 0 -0.9762 4.2406 1.1492 H 0 0 0 0 0 0 0.5975 3.7359 0.5692 H 0 0 0 0 0 0 -0.8718 6.0378 -3.3503 H 0 0 0 0 0 0 0.6101 8.3079 -2.9021 H 0 0 0 0 0 0 1.6027 7.9767 -0.3598 H 0 0 0 0 0 0 -4.8478 -1.7474 -1.4397 N 0 3 0 0 0 0 -4.5159 -2.6109 -1.0277 H 0 0 0 0 0 0 -3.2669 2.5237 0.6146 N 0 3 0 0 0 0 -4.1916 2.1546 0.7791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 48 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 50 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 42 50 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03862374 > 128.032 > 0.000105011 > 1 > ZINC03862374-2117 $$$$ ZINC03862376 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.8513 4.0538 5.7091 C 0 0 0 0 0 0 -4.1713 3.6923 4.4043 C 0 0 0 0 0 0 -3.4898 2.4668 4.2771 C 0 0 0 0 0 0 -2.8524 2.1320 3.0677 C 0 0 0 0 0 0 -2.8841 3.0209 1.9648 C 0 0 0 0 0 0 -3.5698 4.2529 2.1057 C 0 0 0 0 0 0 -4.2077 4.5845 3.3157 C 0 0 0 0 0 0 -2.2421 2.6822 0.7300 N 0 0 0 0 0 0 -1.0271 2.1160 0.6182 C 0 0 0 0 0 0 -0.2683 1.7898 1.5234 O 0 0 0 0 0 0 -0.6675 1.8588 -0.8411 C 0 0 0 0 0 0 -1.8588 2.4565 -1.6005 C 0 0 2 0 0 0 -1.5722 3.3478 -2.1619 H 0 0 0 0 0 0 -2.7876 2.8721 -0.4800 C 0 0 0 0 0 0 -3.9487 3.1662 -0.7546 O 0 0 0 0 0 0 -2.0056 1.1824 -3.7431 C 0 0 0 0 0 0 -2.9050 0.2658 -4.5914 C 0 0 0 0 0 0 -2.2948 -0.0237 -5.9489 C 0 0 0 0 0 0 -1.8088 -1.3112 -6.2644 C 0 0 0 0 0 0 -1.2498 -1.5605 -7.5335 C 0 0 0 0 0 0 -1.1759 -0.5282 -8.4892 C 0 0 0 0 0 0 -1.6612 0.7565 -8.1772 C 0 0 0 0 0 0 -2.2194 1.0065 -6.9103 C 0 0 0 0 0 0 -2.6756 2.2428 -6.5978 F 0 0 0 0 0 0 -4.1564 4.5829 6.3618 H 0 0 0 0 0 0 -5.7151 4.6962 5.5354 H 0 0 0 0 0 0 -5.1978 3.1606 6.2300 H 0 0 0 0 0 0 -3.4490 1.7797 5.1106 H 0 0 0 0 0 0 -2.3357 1.1846 3.0101 H 0 0 0 0 0 0 -3.6175 4.9643 1.2938 H 0 0 0 0 0 0 -4.7239 5.5299 3.4070 H 0 0 0 0 0 0 -0.5334 0.7887 -1.0025 H 0 0 0 0 0 0 0.2683 2.3665 -1.0801 H 0 0 0 0 0 0 -1.8012 2.1105 -4.2798 H 0 0 0 0 0 0 -1.0418 0.6982 -3.5757 H 0 0 0 0 0 0 -3.0956 -0.6768 -4.0757 H 0 0 0 0 0 0 -3.8791 0.7297 -4.7591 H 0 0 0 0 0 0 -1.8637 -2.1198 -5.5493 H 0 0 0 0 0 0 -0.8808 -2.5471 -7.7802 H 0 0 0 0 0 0 -0.7500 -0.7226 -9.4639 H 0 0 0 0 0 0 -1.6069 1.5491 -8.9099 H 0 0 0 0 0 0 -2.6304 1.5136 -2.4452 N 0 3 0 0 0 0 -3.5147 1.9871 -2.6126 H 0 0 0 0 0 0 -2.8471 0.6762 -1.9231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 42 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03862376 > 12_R_42_14_11_13 > 17.6188 > 8.53033e-05 > 1 > 12_R_42_14_11_13 > 12_R_42_14_11_13 > ZINC03862376-2118 $$$$ ZINC03862377 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.1951 5.7550 6.7768 C 0 0 0 0 0 0 0.8346 4.8125 5.6466 C 0 0 0 0 0 0 -0.1605 5.1689 4.7163 C 0 0 0 0 0 0 -0.4920 4.2958 3.6631 C 0 0 0 0 0 0 0.1680 3.0497 3.5248 C 0 0 0 0 0 0 1.1694 2.7031 4.4645 C 0 0 0 0 0 0 1.4999 3.5785 5.5156 C 0 0 0 0 0 0 -0.1661 2.1544 2.4590 N 0 0 0 0 0 0 0.7304 1.5262 1.6778 C 0 0 0 0 0 0 1.9505 1.6347 1.7089 O 0 0 0 0 0 0 0.0420 0.6475 0.6392 C 0 0 0 0 0 0 -1.4429 0.7933 0.9957 C 0 0 1 0 0 0 -1.8535 -0.1358 1.3955 H 0 0 0 0 0 0 -1.4165 1.8214 2.1066 C 0 0 0 0 0 0 -2.4755 2.3415 2.4512 O 0 0 0 0 0 0 -2.7131 0.3929 -1.1146 C 0 0 0 0 0 0 -3.6490 1.0391 -2.1513 C 0 0 0 0 0 0 -3.9901 0.0813 -3.2757 C 0 0 0 0 0 0 -5.2905 -0.4536 -3.4027 C 0 0 0 0 0 0 -5.5866 -1.3383 -4.4586 C 0 0 0 0 0 0 -4.5884 -1.6895 -5.3886 C 0 0 0 0 0 0 -3.2908 -1.1562 -5.2644 C 0 0 0 0 0 0 -2.9941 -0.2728 -4.2105 C 0 0 0 0 0 0 -1.7453 0.2341 -4.0752 F 0 0 0 0 0 0 1.5235 5.2012 7.6569 H 0 0 0 0 0 0 2.0027 6.4200 6.4697 H 0 0 0 0 0 0 0.3391 6.3655 7.0660 H 0 0 0 0 0 0 -0.6725 6.1165 4.8081 H 0 0 0 0 0 0 -1.2592 4.6054 2.9691 H 0 0 0 0 0 0 1.7030 1.7658 4.3920 H 0 0 0 0 0 0 2.2706 3.2995 6.2205 H 0 0 0 0 0 0 0.3910 -0.3811 0.7428 H 0 0 0 0 0 0 0.2915 0.9996 -0.3625 H 0 0 0 0 0 0 -1.8134 0.0129 -1.6013 H 0 0 0 0 0 0 -3.2099 -0.4660 -0.6593 H 0 0 0 0 0 0 -4.5713 1.3833 -1.6800 H 0 0 0 0 0 0 -3.1823 1.9191 -2.5982 H 0 0 0 0 0 0 -6.0731 -0.1908 -2.7050 H 0 0 0 0 0 0 -6.5831 -1.7466 -4.5616 H 0 0 0 0 0 0 -4.8189 -2.3659 -6.2002 H 0 0 0 0 0 0 -2.5244 -1.4235 -5.9779 H 0 0 0 0 0 0 -2.3132 1.3534 -0.0651 N 0 3 0 0 0 0 -1.8737 2.1645 -0.4784 H 0 0 0 0 0 0 -3.1390 1.6850 0.4262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 42 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03862377 > 12_S_42_14_11_13 > 17.7309 > 0.000123614 > 1 > 12_S_42_14_11_13 > 12_S_42_14_11_13 > ZINC03862377-2119 $$$$ ZINC03862378 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.8812 -3.5080 -6.4774 C 0 0 0 0 0 0 -4.0048 -2.6074 -5.6309 C 0 0 0 0 0 0 -2.8550 -2.0135 -6.1854 C 0 0 0 0 0 0 -2.0446 -1.1704 -5.4021 C 0 0 0 0 0 0 -2.3720 -0.9078 -4.0487 C 0 0 0 0 0 0 -3.5326 -1.5092 -3.5022 C 0 0 0 0 0 0 -4.3420 -2.3506 -4.2883 C 0 0 0 0 0 0 -1.5418 -0.0558 -3.2510 N 0 0 0 0 0 0 -1.9884 0.8849 -2.3993 C 0 0 0 0 0 0 -3.1523 1.1768 -2.1518 O 0 0 0 0 0 0 -0.8334 1.5802 -1.6864 C 0 0 0 0 0 0 0.4039 0.9420 -2.3304 C 0 0 2 0 0 0 0.9536 1.6580 -2.9443 H 0 0 0 0 0 0 -0.2020 -0.1047 -3.2400 C 0 0 0 0 0 0 0.5342 -0.9618 -3.7235 O 0 0 0 0 0 0 2.2310 1.0640 -0.6332 C 0 0 0 0 0 0 3.1743 0.2305 0.2487 C 0 0 0 0 0 0 4.1059 1.1199 1.0441 C 0 0 0 0 0 0 5.3828 1.4459 0.5410 C 0 0 0 0 0 0 6.2422 2.2859 1.2759 C 0 0 0 0 0 0 5.8349 2.8122 2.5264 C 0 0 0 0 0 0 4.5592 2.4781 3.0203 C 0 0 0 0 0 0 3.6979 1.6376 2.2906 C 0 0 0 0 0 0 6.6058 3.6411 3.3097 O 0 0 0 0 0 0 7.9207 3.9521 2.8714 C 0 0 0 0 0 0 -4.2947 -4.0192 -7.2414 H 0 0 0 0 0 0 -5.3678 -4.2678 -5.8649 H 0 0 0 0 0 0 -5.6547 -2.9218 -6.9742 H 0 0 0 0 0 0 -2.5924 -2.2008 -7.2172 H 0 0 0 0 0 0 -1.1720 -0.7310 -5.8636 H 0 0 0 0 0 0 -3.8268 -1.3324 -2.4774 H 0 0 0 0 0 0 -5.2281 -2.7950 -3.8569 H 0 0 0 0 0 0 -0.9091 1.4096 -0.6119 H 0 0 0 0 0 0 -0.8854 2.6542 -1.8722 H 0 0 0 0 0 0 2.8199 1.6814 -1.3146 H 0 0 0 0 0 0 1.6527 1.7478 -0.0087 H 0 0 0 0 0 0 2.6101 -0.3909 0.9468 H 0 0 0 0 0 0 3.7737 -0.4519 -0.3571 H 0 0 0 0 0 0 5.7239 1.0555 -0.4072 H 0 0 0 0 0 0 7.2133 2.5125 0.8618 H 0 0 0 0 0 0 4.2458 2.8721 3.9770 H 0 0 0 0 0 0 2.7303 1.3977 2.7071 H 0 0 0 0 0 0 8.5299 3.0533 2.7664 H 0 0 0 0 0 0 7.9081 4.4940 1.9249 H 0 0 0 0 0 0 8.4039 4.5920 3.6099 H 0 0 0 0 0 0 1.3094 0.2105 -1.4125 N 0 3 0 0 0 0 1.8485 -0.4016 -2.0196 H 0 0 0 0 0 0 0.7731 -0.3900 -0.8018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03862378 > 12_R_46_14_11_13 > 23.5068 > 6.32575e-05 > 1 > 12_R_46_14_11_13 > 12_R_46_14_11_13 > ZINC03862378-2120 $$$$ ZINC03862379 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.1196 -9.6120 -5.0933 C 0 0 0 0 0 0 7.5306 -8.2488 -4.7928 C 0 0 0 0 0 0 6.6786 -8.0729 -3.6856 C 0 0 0 0 0 0 6.1352 -6.8055 -3.4033 C 0 0 0 0 0 0 6.4358 -5.6924 -4.2268 C 0 0 0 0 0 0 7.2964 -5.8804 -5.3360 C 0 0 0 0 0 0 7.8395 -7.1484 -5.6150 C 0 0 0 0 0 0 5.8840 -4.4010 -3.9492 N 0 0 0 0 0 0 6.5861 -3.2540 -3.9451 C 0 0 0 0 0 0 7.7903 -3.1167 -4.1250 O 0 0 0 0 0 0 5.6977 -2.0607 -3.6114 C 0 0 0 0 0 0 4.3042 -2.6913 -3.4957 C 0 0 1 0 0 0 3.6506 -2.3737 -4.3104 H 0 0 0 0 0 0 4.5946 -4.1677 -3.6635 C 0 0 0 0 0 0 3.7129 -4.9756 -3.3799 O 0 0 0 0 0 0 3.0044 -1.2323 -1.9423 C 0 0 0 0 0 0 2.2786 -1.1832 -0.5884 C 0 0 0 0 0 0 1.6381 0.1696 -0.3613 C 0 0 0 0 0 0 0.3453 0.4328 -0.8589 C 0 0 0 0 0 0 -0.2417 1.6966 -0.6618 C 0 0 0 0 0 0 0.4425 2.7123 0.0333 C 0 0 0 0 0 0 1.7391 2.4418 0.5355 C 0 0 0 0 0 0 2.3316 1.1789 0.3388 C 0 0 0 0 0 0 -0.2112 3.9153 0.1756 O 0 0 0 0 0 0 0.4239 4.9440 0.9214 C 0 0 0 0 0 0 8.2767 -9.7417 -6.1646 H 0 0 0 0 0 0 9.0800 -9.7269 -4.5901 H 0 0 0 0 0 0 7.4569 -10.4087 -4.7538 H 0 0 0 0 0 0 6.4403 -8.9124 -3.0477 H 0 0 0 0 0 0 5.4873 -6.7107 -2.5447 H 0 0 0 0 0 0 7.5578 -5.0574 -5.9862 H 0 0 0 0 0 0 8.4985 -7.2721 -6.4631 H 0 0 0 0 0 0 5.7522 -1.3291 -4.4192 H 0 0 0 0 0 0 6.0466 -1.5897 -2.6918 H 0 0 0 0 0 0 2.2954 -1.0177 -2.7444 H 0 0 0 0 0 0 3.7665 -0.4514 -1.9783 H 0 0 0 0 0 0 2.9682 -1.3861 0.2330 H 0 0 0 0 0 0 1.5007 -1.9473 -0.5346 H 0 0 0 0 0 0 -0.2149 -0.3233 -1.3901 H 0 0 0 0 0 0 -1.2340 1.8957 -1.0419 H 0 0 0 0 0 0 2.2975 3.1900 1.0780 H 0 0 0 0 0 0 3.3195 1.0012 0.7387 H 0 0 0 0 0 0 -0.2302 5.8151 0.9618 H 0 0 0 0 0 0 0.6184 4.6311 1.9482 H 0 0 0 0 0 0 1.3589 5.2563 0.4545 H 0 0 0 0 0 0 3.6338 -2.5483 -2.1815 N 0 3 0 0 0 0 4.2771 -2.7790 -1.4372 H 0 0 0 0 0 0 2.9169 -3.2694 -2.1806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03862379 > 12_S_46_14_11_13 > 23.9261 > 0.000107422 > 1 > 12_S_46_14_11_13 > 12_S_46_14_11_13 > ZINC03862379-2121 $$$$ ZINC03862380 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.2361 -3.6338 -6.7109 C 0 0 0 0 0 0 -3.5125 -2.6871 -5.7751 C 0 0 0 0 0 0 -2.4178 -1.9324 -6.2381 C 0 0 0 0 0 0 -1.7499 -1.0469 -5.3716 C 0 0 0 0 0 0 -2.1670 -0.9022 -4.0251 C 0 0 0 0 0 0 -3.2711 -1.6652 -3.5710 C 0 0 0 0 0 0 -3.9382 -2.5487 -4.4401 C 0 0 0 0 0 0 -1.4811 -0.0064 -3.1428 N 0 0 0 0 0 0 -2.0747 0.8255 -2.2680 C 0 0 0 0 0 0 -3.2751 0.9650 -2.0660 O 0 0 0 0 0 0 -1.0443 1.6089 -1.4616 C 0 0 0 0 0 0 0.2881 1.1572 -2.0729 C 0 0 2 0 0 0 0.7757 1.9664 -2.6198 H 0 0 0 0 0 0 -0.1469 0.1008 -3.0653 C 0 0 0 0 0 0 0.7071 -0.6355 -3.5540 O 0 0 0 0 0 0 2.0046 1.3946 -0.2756 C 0 0 0 0 0 0 3.0007 0.6281 0.6083 C 0 0 0 0 0 0 3.7806 1.5741 1.4957 C 0 0 0 0 0 0 4.9955 2.1320 1.0420 C 0 0 0 0 0 0 5.7123 3.0240 1.8626 C 0 0 0 0 0 0 5.2196 3.3608 3.1374 C 0 0 0 0 0 0 4.0105 2.8034 3.5944 C 0 0 0 0 0 0 3.2912 1.9111 2.7764 C 0 0 0 0 0 0 -3.5588 -4.0287 -7.4688 H 0 0 0 0 0 0 -4.6561 -4.4788 -6.1644 H 0 0 0 0 0 0 -5.0505 -3.1142 -7.2164 H 0 0 0 0 0 0 -2.0884 -2.0285 -7.2632 H 0 0 0 0 0 0 -0.9159 -0.4832 -5.7641 H 0 0 0 0 0 0 -3.6302 -1.5829 -2.5550 H 0 0 0 0 0 0 -4.7835 -3.1174 -4.0785 H 0 0 0 0 0 0 -1.1476 1.3695 -0.4028 H 0 0 0 0 0 0 -1.2155 2.6784 -1.5944 H 0 0 0 0 0 0 2.5443 2.1178 -0.8903 H 0 0 0 0 0 0 1.3192 1.9654 0.3539 H 0 0 0 0 0 0 2.4855 -0.0971 1.2410 H 0 0 0 0 0 0 3.7068 0.0601 -0.0005 H 0 0 0 0 0 0 5.3961 1.8819 0.0699 H 0 0 0 0 0 0 6.6456 3.4486 1.5192 H 0 0 0 0 0 0 5.7735 4.0423 3.7684 H 0 0 0 0 0 0 3.6404 3.0592 4.5776 H 0 0 0 0 0 0 2.3691 1.4896 3.1507 H 0 0 0 0 0 0 1.2321 0.4854 -1.1481 N 0 3 0 0 0 0 1.8703 -0.0205 -1.7568 H 0 0 0 0 0 0 0.7453 -0.2103 -0.6002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 42 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03862380 > 12_R_42_14_11_13 > 22.5924 > 0.0001125 > 1 > 12_R_42_14_11_13 > 12_R_42_14_11_13 > ZINC03862380-2122 $$$$ ZINC03862381 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.3420 6.6371 -8.1710 C 0 0 0 0 0 0 2.0464 5.6303 -7.0780 C 0 0 0 0 0 0 1.8332 6.0622 -5.7549 C 0 0 0 0 0 0 1.5591 5.1270 -4.7392 C 0 0 0 0 0 0 1.4976 3.7420 -5.0317 C 0 0 0 0 0 0 1.7151 3.3190 -6.3658 C 0 0 0 0 0 0 1.9874 4.2563 -7.3797 C 0 0 0 0 0 0 1.2233 2.7840 -4.0039 N 0 0 0 0 0 0 0.3418 1.7745 -4.1149 C 0 0 0 0 0 0 -0.3932 1.5280 -5.0637 O 0 0 0 0 0 0 0.2903 0.9400 -2.8399 C 0 0 0 0 0 0 1.3709 1.5851 -1.9631 C 0 0 1 0 0 0 2.2257 0.9204 -1.8244 H 0 0 0 0 0 0 1.8145 2.7660 -2.8002 C 0 0 0 0 0 0 2.5077 3.6329 -2.2725 O 0 0 0 0 0 0 0.7054 1.1486 0.4027 C 0 0 0 0 0 0 0.2863 1.8110 1.7243 C 0 0 0 0 0 0 0.0798 0.7767 2.8098 C 0 0 0 0 0 0 -1.1896 0.1875 2.9958 C 0 0 0 0 0 0 -1.3760 -0.7857 3.9963 C 0 0 0 0 0 0 -0.2975 -1.1728 4.8138 C 0 0 0 0 0 0 0.9686 -0.5845 4.6334 C 0 0 0 0 0 0 1.1585 0.3890 3.6339 C 0 0 0 0 0 0 3.4177 6.7879 -8.2643 H 0 0 0 0 0 0 1.9597 6.2924 -9.1324 H 0 0 0 0 0 0 1.8781 7.5996 -7.9530 H 0 0 0 0 0 0 1.8794 7.1153 -5.5154 H 0 0 0 0 0 0 1.3987 5.4976 -3.7377 H 0 0 0 0 0 0 1.6725 2.2727 -6.6342 H 0 0 0 0 0 0 2.1489 3.9152 -8.3927 H 0 0 0 0 0 0 0.5194 -0.1004 -3.0762 H 0 0 0 0 0 0 -0.7115 0.9867 -2.4115 H 0 0 0 0 0 0 -0.0573 0.4311 0.0939 H 0 0 0 0 0 0 1.6270 0.5829 0.5546 H 0 0 0 0 0 0 1.0420 2.5231 2.0614 H 0 0 0 0 0 0 -0.6391 2.3769 1.6026 H 0 0 0 0 0 0 -2.0336 0.4745 2.3849 H 0 0 0 0 0 0 -2.3485 -1.2349 4.1441 H 0 0 0 0 0 0 -0.4430 -1.9169 5.5848 H 0 0 0 0 0 0 1.7921 -0.8794 5.2690 H 0 0 0 0 0 0 2.1373 0.8325 3.5179 H 0 0 0 0 0 0 0.9096 2.1445 -0.6703 N 0 3 0 0 0 0 0.0751 2.6972 -0.8093 H 0 0 0 0 0 0 1.6444 2.7905 -0.3940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 42 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03862381 > 12_S_42_14_11_13 > 22.9906 > 9.12121e-05 > 1 > 12_S_42_14_11_13 > 12_S_42_14_11_13 > ZINC03862381-2123 $$$$ ZINC03862382 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 13.1901 3.5716 -1.8305 C 0 0 0 0 0 0 11.7234 3.2195 -1.9728 C 0 0 0 0 0 0 11.2982 1.8855 -1.8245 C 0 0 0 0 0 0 9.9370 1.5554 -1.9624 C 0 0 0 0 0 0 8.9776 2.5563 -2.2544 C 0 0 0 0 0 0 9.4176 3.8948 -2.4053 C 0 0 0 0 0 0 10.7793 4.2223 -2.2652 C 0 0 0 0 0 0 7.5904 2.2264 -2.3896 N 0 0 0 0 0 0 7.1088 1.1555 -3.0462 C 0 0 0 0 0 0 7.7472 0.2878 -3.6299 O 0 0 0 0 0 0 5.5877 1.0905 -2.9601 C 0 0 0 0 0 0 5.2304 2.3727 -2.1978 C 0 0 2 0 0 0 4.7057 3.0879 -2.8340 H 0 0 0 0 0 0 6.5901 2.9417 -1.8554 C 0 0 0 0 0 0 6.6578 3.8501 -1.0304 O 0 0 0 0 0 0 3.0798 1.9278 -1.0065 C 0 0 0 0 0 0 2.4154 1.8194 0.3806 C 0 0 1 0 0 0 2.9093 1.0213 0.9385 H 0 0 0 0 0 0 2.5493 3.1087 1.2140 C 0 0 0 0 0 0 0.9566 1.4179 0.2273 C 0 0 0 0 0 0 0.5288 0.1422 0.6581 C 0 0 0 0 0 0 -0.8166 -0.2446 0.5069 C 0 0 0 0 0 0 -1.7441 0.6397 -0.0743 C 0 0 0 0 0 0 -1.3266 1.9134 -0.5023 C 0 0 0 0 0 0 0.0182 2.3028 -0.3527 C 0 0 0 0 0 0 13.6908 3.4966 -2.7963 H 0 0 0 0 0 0 13.3141 4.5891 -1.4583 H 0 0 0 0 0 0 13.6883 2.8972 -1.1333 H 0 0 0 0 0 0 12.0174 1.1076 -1.6090 H 0 0 0 0 0 0 9.6500 0.5200 -1.8461 H 0 0 0 0 0 0 8.7235 4.6911 -2.6323 H 0 0 0 0 0 0 11.0983 5.2480 -2.3865 H 0 0 0 0 0 0 5.2873 0.1753 -2.4489 H 0 0 0 0 0 0 5.1667 1.0804 -3.9668 H 0 0 0 0 0 0 2.9216 0.9992 -1.5587 H 0 0 0 0 0 0 2.6068 2.7218 -1.5875 H 0 0 0 0 0 0 2.0984 3.9697 0.7185 H 0 0 0 0 0 0 2.0419 2.9942 2.1740 H 0 0 0 0 0 0 3.5862 3.3587 1.4379 H 0 0 0 0 0 0 1.2182 -0.5541 1.1141 H 0 0 0 0 0 0 -1.1427 -1.2197 0.8417 H 0 0 0 0 0 0 -2.7780 0.3431 -0.1852 H 0 0 0 0 0 0 -2.0446 2.5929 -0.9405 H 0 0 0 0 0 0 0.3080 3.2896 -0.6826 H 0 0 0 0 0 0 4.5310 2.1850 -0.9048 N 0 3 0 0 0 0 4.6738 3.0580 -0.4038 H 0 0 0 0 0 0 4.9840 1.4646 -0.3605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03862382 > 12_R_45_14_11_13 > 17_S_16_20_19_18 > 23.0268 > 6.03277e-05 > 1 > 12_R_45_14_11_13 > 17_S_16_20_19_18 > 12_R_45_14_11_13 > 17_S_16_20_19_18 > ZINC03862382-2124 $$$$ ZINC03862383 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.7774 3.8054 -5.6746 C 0 0 0 0 0 0 -4.1110 3.5482 -4.3384 C 0 0 0 0 0 0 -4.7159 2.6930 -3.3973 C 0 0 0 0 0 0 -4.0973 2.4543 -2.1557 C 0 0 0 0 0 0 -2.8632 3.0718 -1.8343 C 0 0 0 0 0 0 -2.2648 3.9311 -2.7880 C 0 0 0 0 0 0 -2.8846 4.1668 -4.0293 C 0 0 0 0 0 0 -2.2293 2.8374 -0.5724 N 0 0 0 0 0 0 -0.9249 2.5516 -0.4132 C 0 0 0 0 0 0 -0.0829 2.3997 -1.2902 O 0 0 0 0 0 0 -0.5745 2.3589 1.0580 C 0 0 0 0 0 0 -1.8986 2.6638 1.7695 C 0 0 1 0 0 0 -1.8415 3.5884 2.3471 H 0 0 0 0 0 0 -2.8532 2.8783 0.6142 C 0 0 0 0 0 0 -4.0599 2.9064 0.8459 O 0 0 0 0 0 0 -1.8487 1.3672 3.9037 C 0 0 0 0 0 0 -2.5274 0.2342 4.6989 C 0 0 1 0 0 0 -3.5873 0.4744 4.8048 H 0 0 0 0 0 0 -2.4376 -1.1338 3.9948 C 0 0 0 0 0 0 -1.9445 0.1642 6.1018 C 0 0 0 0 0 0 -0.6086 -0.2492 6.3125 C 0 0 0 0 0 0 -0.0768 -0.2958 7.6154 C 0 0 0 0 0 0 -0.8738 0.0691 8.7161 C 0 0 0 0 0 0 -2.2048 0.4783 8.5142 C 0 0 0 0 0 0 -2.7393 0.5256 7.2124 C 0 0 0 0 0 0 -5.4308 4.6758 -5.6091 H 0 0 0 0 0 0 -4.0348 3.9920 -6.4511 H 0 0 0 0 0 0 -5.3768 2.9489 -5.9847 H 0 0 0 0 0 0 -5.6587 2.2166 -3.6267 H 0 0 0 0 0 0 -4.5910 1.7903 -1.4618 H 0 0 0 0 0 0 -1.3214 4.4189 -2.5863 H 0 0 0 0 0 0 -2.4122 4.8243 -4.7457 H 0 0 0 0 0 0 -0.2114 1.3432 1.2183 H 0 0 0 0 0 0 0.2140 3.0588 1.3391 H 0 0 0 0 0 0 -0.7842 1.1581 3.7836 H 0 0 0 0 0 0 -1.9226 2.2989 4.4687 H 0 0 0 0 0 0 -1.4057 -1.4443 3.8247 H 0 0 0 0 0 0 -2.9035 -1.9068 4.6095 H 0 0 0 0 0 0 -2.9540 -1.1472 3.0354 H 0 0 0 0 0 0 0.0243 -0.5428 5.4880 H 0 0 0 0 0 0 0.9429 -0.6175 7.7763 H 0 0 0 0 0 0 -0.4663 0.0288 9.7169 H 0 0 0 0 0 0 -2.8167 0.7512 9.3630 H 0 0 0 0 0 0 -3.7666 0.8375 7.0867 H 0 0 0 0 0 0 -2.4695 1.5603 2.5770 N 0 3 0 0 0 0 -2.4495 0.6964 2.0536 H 0 0 0 0 0 0 -3.4486 1.8044 2.6982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03862383 > 12_S_45_14_11_13 > 17_S_16_20_19_18 > 23.4406 > 0.000152622 > 1 > 12_S_45_14_11_13 > 17_S_16_20_19_18 > 12_S_45_14_11_13 > 17_S_16_20_19_18 > ZINC03862383-2125 $$$$ ZINC03862384 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.4294 13.5013 1.8421 C 0 0 0 0 0 0 -6.4606 12.3473 2.0013 C 0 0 0 0 0 0 -5.9881 11.6569 0.8686 C 0 0 0 0 0 0 -5.0840 10.5881 1.0157 C 0 0 0 0 0 0 -4.6386 10.1922 2.3012 C 0 0 0 0 0 0 -5.1181 10.8958 3.4330 C 0 0 0 0 0 0 -6.0207 11.9651 3.2830 C 0 0 0 0 0 0 -3.7225 9.1036 2.4597 N 0 0 0 0 0 0 -2.6305 9.1308 3.2442 C 0 0 0 0 0 0 -2.2115 10.0734 3.9054 O 0 0 0 0 0 0 -1.8723 7.8094 3.1860 C 0 0 0 0 0 0 -2.7583 6.9446 2.2806 C 0 0 1 0 0 0 -3.2270 6.1298 2.8356 H 0 0 0 0 0 0 -3.8387 7.9142 1.8512 C 0 0 0 0 0 0 -4.5785 7.5960 0.9226 O 0 0 0 0 0 0 -1.2554 5.2713 1.1939 C 0 0 0 0 0 0 -0.6981 4.7787 -0.1565 C 0 0 2 0 0 0 -0.1505 5.5994 -0.6241 H 0 0 0 0 0 0 -1.8022 4.3473 -1.1414 C 0 0 0 0 0 0 0.2984 3.6530 0.0728 C 0 0 0 0 0 0 1.6702 3.8627 -0.1922 C 0 0 0 0 0 0 2.6027 2.8316 0.0311 C 0 0 0 0 0 0 2.1722 1.5843 0.5196 C 0 0 0 0 0 0 0.8071 1.3664 0.7825 C 0 0 0 0 0 0 -0.1276 2.3957 0.5604 C 0 0 0 0 0 0 -8.0911 13.5771 2.7056 H 0 0 0 0 0 0 -6.8842 14.4405 1.7452 H 0 0 0 0 0 0 -8.0506 13.3720 0.9553 H 0 0 0 0 0 0 -6.3183 11.9475 -0.1188 H 0 0 0 0 0 0 -4.7436 10.0845 0.1232 H 0 0 0 0 0 0 -4.7988 10.6319 4.4315 H 0 0 0 0 0 0 -6.3722 12.4939 4.1579 H 0 0 0 0 0 0 -1.7842 7.3954 4.1917 H 0 0 0 0 0 0 -0.8700 7.9784 2.7908 H 0 0 0 0 0 0 -1.8112 4.4701 1.6846 H 0 0 0 0 0 0 -0.4267 5.5287 1.8568 H 0 0 0 0 0 0 -1.3600 3.9815 -2.0704 H 0 0 0 0 0 0 -2.4174 3.5388 -0.7441 H 0 0 0 0 0 0 -2.4659 5.1675 -1.4144 H 0 0 0 0 0 0 2.0276 4.8084 -0.5744 H 0 0 0 0 0 0 3.6515 2.9929 -0.1770 H 0 0 0 0 0 0 2.8889 0.7918 0.6859 H 0 0 0 0 0 0 0.4797 0.4035 1.1496 H 0 0 0 0 0 0 -1.1697 2.1969 0.7631 H 0 0 0 0 0 0 -2.1272 6.4532 1.0333 N 0 3 0 0 0 0 -1.6307 7.2019 0.5711 H 0 0 0 0 0 0 -2.9059 6.2043 0.4293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03862384 > 12_S_45_14_11_13 > 17_R_16_20_19_18 > 23.4234 > 9.70551e-05 > 1 > 12_S_45_14_11_13 > 17_R_16_20_19_18 > 12_S_45_14_11_13 > 17_R_16_20_19_18 > ZINC03862384-2126 $$$$ ZINC03862385 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.3954 3.5180 5.9745 C 0 0 0 0 0 0 -3.8453 3.3400 4.5740 C 0 0 0 0 0 0 -2.9902 2.2603 4.2815 C 0 0 0 0 0 0 -2.4732 2.0969 2.9827 C 0 0 0 0 0 0 -2.8016 3.0144 1.9543 C 0 0 0 0 0 0 -3.6600 4.0992 2.2612 C 0 0 0 0 0 0 -4.1769 4.2594 3.5605 C 0 0 0 0 0 0 -2.2829 2.8488 0.6295 N 0 0 0 0 0 0 -1.0155 2.5114 0.3301 C 0 0 0 0 0 0 -0.0978 2.2874 1.1104 O 0 0 0 0 0 0 -0.8169 2.3850 -1.1766 C 0 0 0 0 0 0 -2.1835 2.7949 -1.7403 C 0 0 2 0 0 0 -2.1309 3.7459 -2.2738 H 0 0 0 0 0 0 -3.0098 2.9920 -0.4879 C 0 0 0 0 0 0 -4.2299 3.0909 -0.5968 O 0 0 0 0 0 0 -2.4236 1.6289 -3.9345 C 0 0 0 0 0 0 -3.2413 0.5846 -4.7109 C 0 0 0 0 0 0 -2.7393 0.4451 -6.1322 C 0 0 0 0 0 0 -3.3837 1.1222 -7.1880 C 0 0 0 0 0 0 -2.8974 0.9941 -8.5023 C 0 0 0 0 0 0 -1.7695 0.1939 -8.7685 C 0 0 0 0 0 0 -1.1161 -0.4926 -7.7160 C 0 0 0 0 0 0 -1.6125 -0.3592 -6.4048 C 0 0 0 0 0 0 -0.0085 -1.2937 -7.8777 O 0 0 0 0 0 0 0.4821 -1.5009 -9.1954 C 0 0 0 0 0 0 -3.7176 4.1298 6.5703 H 0 0 0 0 0 0 -5.3697 4.0072 5.9530 H 0 0 0 0 0 0 -4.5152 2.5554 6.4726 H 0 0 0 0 0 0 -2.7229 1.5548 5.0556 H 0 0 0 0 0 0 -1.8164 1.2586 2.7980 H 0 0 0 0 0 0 -3.9351 4.8265 1.5110 H 0 0 0 0 0 0 -4.8280 5.0944 3.7784 H 0 0 0 0 0 0 -0.5260 1.3636 -1.4243 H 0 0 0 0 0 0 -0.0214 3.0600 -1.4964 H 0 0 0 0 0 0 -2.4925 2.5945 -4.4397 H 0 0 0 0 0 0 -1.3689 1.3467 -3.9369 H 0 0 0 0 0 0 -3.1836 -0.3938 -4.2301 H 0 0 0 0 0 0 -4.2985 0.8556 -4.7345 H 0 0 0 0 0 0 -4.2540 1.7382 -7.0096 H 0 0 0 0 0 0 -3.3912 1.5083 -9.3151 H 0 0 0 0 0 0 -1.4268 0.1208 -9.7900 H 0 0 0 0 0 0 -1.1097 -0.8939 -5.6121 H 0 0 0 0 0 0 0.8187 -0.5669 -9.6474 H 0 0 0 0 0 0 1.3375 -2.1755 -9.1597 H 0 0 0 0 0 0 -0.2726 -1.9606 -9.8351 H 0 0 0 0 0 0 -2.8914 1.7663 -2.5392 N 0 3 0 0 0 0 -3.8635 2.0643 -2.5369 H 0 0 0 0 0 0 -2.8621 0.8758 -2.0622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03862385 > 12_R_46_14_11_13 > 23.419 > 0.000115565 > 1 > 12_R_46_14_11_13 > 12_R_46_14_11_13 > ZINC03862385-2127 $$$$ ZINC03862386 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.6258 5.9733 6.4110 C 0 0 0 0 0 0 1.1298 4.9660 5.3936 C 0 0 0 0 0 0 0.1781 5.3443 4.4272 C 0 0 0 0 0 0 -0.2790 4.4101 3.4786 C 0 0 0 0 0 0 0.2095 3.0802 3.4829 C 0 0 0 0 0 0 1.1689 2.7118 4.4576 C 0 0 0 0 0 0 1.6254 3.6482 5.4039 C 0 0 0 0 0 0 -0.2532 2.1230 2.5243 N 0 0 0 0 0 0 0.5428 1.2976 1.8217 C 0 0 0 0 0 0 1.7669 1.2481 1.8409 O 0 0 0 0 0 0 -0.2683 0.4061 0.8879 C 0 0 0 0 0 0 -1.7163 0.7879 1.2201 C 0 0 1 0 0 0 -2.2421 -0.0273 1.7208 H 0 0 0 0 0 0 -1.5409 1.9215 2.2080 C 0 0 0 0 0 0 -2.5173 2.6138 2.4874 O 0 0 0 0 0 0 -3.0557 0.3250 -0.8344 C 0 0 0 0 0 0 -3.9183 0.9651 -1.9337 C 0 0 0 0 0 0 -4.4487 -0.0817 -2.8898 C 0 0 0 0 0 0 -5.7553 -0.5905 -2.7402 C 0 0 0 0 0 0 -6.2301 -1.5735 -3.6283 C 0 0 0 0 0 0 -5.4064 -2.0526 -4.6652 C 0 0 0 0 0 0 -4.0933 -1.5467 -4.8263 C 0 0 0 0 0 0 -3.6291 -0.5616 -3.9332 C 0 0 0 0 0 0 -3.2161 -1.9541 -5.8056 O 0 0 0 0 0 0 -3.6722 -2.9016 -6.7618 C 0 0 0 0 0 0 1.8901 5.4831 7.3485 H 0 0 0 0 0 0 2.5097 6.4873 6.0324 H 0 0 0 0 0 0 0.8612 6.7199 6.6280 H 0 0 0 0 0 0 -0.2036 6.3554 4.4106 H 0 0 0 0 0 0 -1.0080 4.7387 2.7528 H 0 0 0 0 0 0 1.5736 1.7100 4.4925 H 0 0 0 0 0 0 2.3617 3.3505 6.1373 H 0 0 0 0 0 0 -0.0578 -0.6413 1.1103 H 0 0 0 0 0 0 0.0143 0.6053 -0.1464 H 0 0 0 0 0 0 -2.2295 -0.2255 -1.2886 H 0 0 0 0 0 0 -3.6525 -0.4026 -0.2807 H 0 0 0 0 0 0 -4.7608 1.5085 -1.5017 H 0 0 0 0 0 0 -3.3426 1.6931 -2.5084 H 0 0 0 0 0 0 -6.4081 -0.2351 -1.9552 H 0 0 0 0 0 0 -7.2327 -1.9631 -3.5194 H 0 0 0 0 0 0 -5.8069 -2.8069 -5.3261 H 0 0 0 0 0 0 -2.6284 -0.1787 -4.0714 H 0 0 0 0 0 0 -2.8775 -3.0985 -7.4815 H 0 0 0 0 0 0 -3.9318 -3.8506 -6.2909 H 0 0 0 0 0 0 -4.5329 -2.5262 -7.3172 H 0 0 0 0 0 0 -2.5168 1.3360 0.0995 N 0 3 0 0 0 0 -1.9829 2.0346 -0.3987 H 0 0 0 0 0 0 -3.2872 1.8235 0.5495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03862386 > 12_S_46_14_11_13 > 23.8191 > 8.11605e-05 > 1 > 12_S_46_14_11_13 > 12_S_46_14_11_13 > ZINC03862386-2128 $$$$ ZINC03862387 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.9029 7.8734 2.4784 C 0 0 0 0 0 0 -8.0218 7.7666 0.9527 C 0 0 0 0 0 0 -7.0770 8.6506 0.2650 N 0 0 0 0 0 0 -7.6756 9.9415 -0.0844 C 0 0 0 0 0 0 -8.2623 9.9388 -1.5020 C 0 0 0 0 0 0 -5.7955 8.3008 -0.0377 C 0 0 0 0 0 0 -4.9820 9.1252 -0.8531 C 0 0 0 0 0 0 -3.6553 8.7688 -1.1624 C 0 0 0 0 0 0 -3.1022 7.5719 -0.6661 C 0 0 0 0 0 0 -3.9000 6.7408 0.1480 C 0 0 0 0 0 0 -5.2263 7.1006 0.4537 C 0 0 0 0 0 0 -1.6612 7.2290 -0.9663 C 0 0 2 0 0 0 -1.3141 7.6191 -1.9265 H 0 0 0 0 0 0 -0.1340 6.5413 0.7731 C 0 0 0 0 0 0 -0.2217 5.5358 -0.3705 C 0 0 2 0 0 0 0.5406 5.7512 -1.1226 H 0 0 0 0 0 0 -1.4933 5.8424 -0.9231 O 0 0 0 0 0 0 -0.0628 4.0915 0.0782 C 0 0 0 0 0 0 1.2093 3.6005 0.4412 C 0 0 0 0 0 0 1.3605 2.2659 0.8692 C 0 0 0 0 0 0 0.2455 1.3984 0.9436 C 0 0 0 0 0 0 -1.0261 1.8984 0.5784 C 0 0 0 0 0 0 -1.1807 3.2324 0.1503 C 0 0 0 0 0 0 0.4060 -0.0004 1.3942 N 0 3 0 0 0 0 1.5313 -0.3806 1.6985 O 0 0 0 0 0 0 -0.5946 -0.7070 1.4461 O 0 5 0 0 0 0 -8.6163 7.2096 2.9673 H 0 0 0 0 0 0 -6.9071 7.6050 2.8292 H 0 0 0 0 0 0 -8.1128 8.8877 2.8187 H 0 0 0 0 0 0 -9.0431 8.0138 0.6571 H 0 0 0 0 0 0 -7.8844 6.7348 0.6279 H 0 0 0 0 0 0 -8.4658 10.1872 0.6275 H 0 0 0 0 0 0 -6.9455 10.7435 0.0268 H 0 0 0 0 0 0 -8.7024 10.9076 -1.7393 H 0 0 0 0 0 0 -7.5053 9.7255 -2.2560 H 0 0 0 0 0 0 -9.0477 9.1891 -1.6011 H 0 0 0 0 0 0 -5.3646 10.0448 -1.2687 H 0 0 0 0 0 0 -3.0795 9.4282 -1.7960 H 0 0 0 0 0 0 -3.5138 5.8127 0.5439 H 0 0 0 0 0 0 -5.7956 6.4313 1.0802 H 0 0 0 0 0 0 -0.7407 6.2019 1.6147 H 0 0 0 0 0 0 0.8844 6.7057 1.1272 H 0 0 0 0 0 0 2.0818 4.2366 0.3917 H 0 0 0 0 0 0 2.3417 1.9008 1.1417 H 0 0 0 0 0 0 -1.8912 1.2506 0.6246 H 0 0 0 0 0 0 -2.1654 3.5823 -0.1275 H 0 0 0 0 0 0 -0.7514 7.7457 0.2126 N 0 3 0 0 0 0 -1.3214 8.2116 0.9069 H 0 0 0 0 0 0 -0.0542 8.3862 -0.1391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 47 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 3 24 1 26 -1 47 1 M END > ZINC03862387 > 12_S_17_47_9_13 > 15_R_17_14_18_16 > 37.172 > 5.78698e-05 > 1 > 12_S_17_47_9_13 > 15_R_17_14_18_16 > 12_S_17_47_9_13 > 15_R_17_14_18_16 > ZINC03862387-2129 $$$$ ZINC03862388 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.5161 -2.8263 5.1705 C 0 0 0 0 0 0 -5.5748 -2.5083 4.1069 C 0 0 0 0 0 0 -5.6203 -1.0790 3.7875 N 0 0 0 0 0 0 -6.6358 -0.3665 4.5675 C 0 0 0 0 0 0 -7.9775 -0.2858 3.8278 C 0 0 0 0 0 0 -4.8274 -0.4843 2.8530 C 0 0 0 0 0 0 -5.0341 0.8604 2.4613 C 0 0 0 0 0 0 -4.2109 1.4789 1.5013 C 0 0 0 0 0 0 -3.1432 0.7720 0.9063 C 0 0 0 0 0 0 -2.9404 -0.5741 1.2742 C 0 0 0 0 0 0 -3.7669 -1.1892 2.2339 C 0 0 0 0 0 0 -2.2148 1.4074 -0.1135 C 0 0 1 0 0 0 -2.2069 0.8600 -1.0591 H 0 0 0 0 0 0 -0.4564 2.9662 0.4552 C 0 0 0 0 0 0 -1.8364 3.6108 0.4936 C 0 0 2 0 0 0 -2.2460 3.5557 1.5044 H 0 0 0 0 0 0 -2.5767 2.7391 -0.3544 O 0 0 0 0 0 0 -1.8396 5.0672 0.0567 C 0 0 0 0 0 0 -2.3072 5.4355 -1.2233 C 0 0 0 0 0 0 -2.2964 6.7873 -1.6225 C 0 0 0 0 0 0 -1.8178 7.7950 -0.7530 C 0 0 0 0 0 0 -1.3500 7.4174 0.5276 C 0 0 0 0 0 0 -1.3596 6.0664 0.9299 C 0 0 0 0 0 0 -1.8056 9.2122 -1.1736 N 0 3 0 0 0 0 -1.3783 10.0436 -0.3802 O 0 0 0 0 0 0 -2.2174 9.4830 -2.2962 O 0 5 0 0 0 0 -4.5035 -3.8935 5.3937 H 0 0 0 0 0 0 -3.5152 -2.5439 4.8466 H 0 0 0 0 0 0 -4.7250 -2.2995 6.1019 H 0 0 0 0 0 0 -6.5510 -2.8388 4.4668 H 0 0 0 0 0 0 -5.4021 -3.0956 3.2046 H 0 0 0 0 0 0 -6.7865 -0.8688 5.5248 H 0 0 0 0 0 0 -6.2838 0.6309 4.8320 H 0 0 0 0 0 0 -7.8869 0.2341 2.8745 H 0 0 0 0 0 0 -8.3757 -1.2803 3.6251 H 0 0 0 0 0 0 -8.7166 0.2472 4.4264 H 0 0 0 0 0 0 -5.8413 1.4430 2.8784 H 0 0 0 0 0 0 -4.4330 2.4998 1.2252 H 0 0 0 0 0 0 -2.1570 -1.1652 0.8225 H 0 0 0 0 0 0 -3.5663 -2.2197 2.4846 H 0 0 0 0 0 0 0.0397 3.1985 -0.4889 H 0 0 0 0 0 0 0.1907 3.2850 1.2734 H 0 0 0 0 0 0 -2.6845 4.6898 -1.9092 H 0 0 0 0 0 0 -2.6617 7.0553 -2.6048 H 0 0 0 0 0 0 -0.9828 8.1740 1.2080 H 0 0 0 0 0 0 -0.9999 5.8108 1.9166 H 0 0 0 0 0 0 -0.7620 1.5348 0.4903 N 0 3 0 0 0 0 -0.0912 0.9990 -0.0423 H 0 0 0 0 0 0 -0.7805 1.2044 1.4461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 47 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 3 24 1 26 -1 47 1 M END > ZINC03862388 > 12_R_17_47_9_13 > 15_R_17_14_18_16 > 36.5147 > 5.27672e-05 > 1 > 12_R_17_47_9_13 > 15_R_17_14_18_16 > 12_R_17_47_9_13 > 15_R_17_14_18_16 > ZINC03862388-2130 $$$$ ZINC03862389 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.0044 2.7760 -1.2149 C 0 0 0 0 0 0 0.2543 2.1333 0.1556 C 0 0 0 0 0 0 -0.3139 2.9286 1.2473 N 0 0 0 0 0 0 -1.6720 2.5040 1.5969 C 0 0 0 0 0 0 -1.6798 1.5000 2.7568 C 0 0 0 0 0 0 0.3372 3.9622 1.8502 C 0 0 0 0 0 0 1.5747 4.4403 1.3558 C 0 0 0 0 0 0 2.2526 5.5034 1.9820 C 0 0 0 0 0 0 1.7169 6.1191 3.1342 C 0 0 0 0 0 0 0.4751 5.6643 3.6237 C 0 0 0 0 0 0 -0.2002 4.6016 2.9935 C 0 0 0 0 0 0 2.4264 7.2507 3.8565 C 0 0 2 0 0 0 1.8079 8.1492 3.9202 H 0 0 0 0 0 0 4.3433 6.9356 5.2958 C 0 0 0 0 0 0 4.7069 6.8453 3.8189 C 0 0 1 0 0 0 4.6646 5.8058 3.4870 H 0 0 0 0 0 0 3.6345 7.5664 3.2215 O 0 0 0 0 0 0 6.0891 7.3920 3.4986 C 0 0 0 0 0 0 6.2419 8.6587 2.8944 C 0 0 0 0 0 0 7.5281 9.1609 2.6109 C 0 0 0 0 0 0 8.6841 8.4095 2.9263 C 0 0 0 0 0 0 8.5224 7.1416 3.5325 C 0 0 0 0 0 0 7.2375 6.6365 3.8172 C 0 0 0 0 0 0 10.0325 8.9382 2.6298 N 0 3 0 0 0 0 10.9996 8.2450 2.9259 O 0 0 0 0 0 0 10.1151 10.0449 2.1087 O 0 5 0 0 0 0 0.4347 2.1674 -2.0106 H 0 0 0 0 0 0 0.4436 3.7706 -1.2850 H 0 0 0 0 0 0 -1.0629 2.8712 -1.4163 H 0 0 0 0 0 0 -0.1792 1.1315 0.1636 H 0 0 0 0 0 0 1.3210 1.9733 0.3147 H 0 0 0 0 0 0 -2.2934 3.3685 1.8323 H 0 0 0 0 0 0 -2.1527 2.0485 0.7291 H 0 0 0 0 0 0 -2.6993 1.1965 2.9960 H 0 0 0 0 0 0 -1.1219 0.5992 2.4998 H 0 0 0 0 0 0 -1.2379 1.9177 3.6605 H 0 0 0 0 0 0 2.0238 4.0111 0.4732 H 0 0 0 0 0 0 3.1813 5.8404 1.5442 H 0 0 0 0 0 0 0.0099 6.1255 4.4828 H 0 0 0 0 0 0 -1.1447 4.2875 3.4108 H 0 0 0 0 0 0 4.8549 6.1944 5.9112 H 0 0 0 0 0 0 4.5816 7.9288 5.6806 H 0 0 0 0 0 0 5.3780 9.2552 2.6360 H 0 0 0 0 0 0 7.6297 10.1312 2.1439 H 0 0 0 0 0 0 9.3945 6.5507 3.7785 H 0 0 0 0 0 0 7.1473 5.6622 4.2765 H 0 0 0 0 0 0 2.8889 6.7674 5.2862 N 0 3 0 0 0 0 2.6490 5.7902 5.3889 H 0 0 0 0 0 0 2.4484 7.3051 6.0194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 47 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 3 24 1 26 -1 47 1 M END > ZINC03862389 > 12_S_17_47_9_13 > 15_S_17_14_18_16 > 36.5147 > 8.3478e-05 > 1 > 12_S_17_47_9_13 > 15_S_17_14_18_16 > 12_S_17_47_9_13 > 15_S_17_14_18_16 > ZINC03862389-2131 $$$$ ZINC03862390 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.0525 2.3814 -1.9827 C 0 0 0 0 0 0 0.9488 2.2391 -0.4588 C 0 0 0 0 0 0 -0.1291 1.3283 -0.0644 N 0 0 0 0 0 0 -1.3791 2.0364 0.2234 C 0 0 0 0 0 0 -1.5151 2.3815 1.7121 C 0 0 0 0 0 0 0.0219 -0.0211 0.0477 C 0 0 0 0 0 0 1.2074 -0.6657 -0.3830 C 0 0 0 0 0 0 1.3634 -2.0610 -0.2748 C 0 0 0 0 0 0 0.3370 -2.8548 0.2740 C 0 0 0 0 0 0 -0.8496 -2.2271 0.7075 C 0 0 0 0 0 0 -1.0015 -0.8319 0.5964 C 0 0 0 0 0 0 0.5011 -4.3559 0.3379 C 0 0 1 0 0 0 1.5406 -4.6735 0.4534 H 0 0 0 0 0 0 -1.2245 -5.8531 -0.4441 C 0 0 0 0 0 0 -0.8172 -6.1212 1.0013 C 0 0 1 0 0 0 -0.0185 -6.8654 1.0371 H 0 0 0 0 0 0 -0.2749 -4.8655 1.3825 O 0 0 0 0 0 0 -1.9648 -6.6020 1.8755 C 0 0 0 0 0 0 -2.5663 -5.7366 2.8149 C 0 0 0 0 0 0 -3.6372 -6.1870 3.6130 C 0 0 0 0 0 0 -4.1277 -7.5077 3.4875 C 0 0 0 0 0 0 -3.5199 -8.3683 2.5435 C 0 0 0 0 0 0 -2.4486 -7.9210 1.7438 C 0 0 0 0 0 0 -5.2521 -7.9783 4.3240 N 0 3 0 0 0 0 -5.6367 -9.1328 4.1731 O 0 0 0 0 0 0 -5.7462 -7.1890 5.1214 O 0 5 0 0 0 0 1.8583 3.0650 -2.2513 H 0 0 0 0 0 0 1.2526 1.4270 -2.4682 H 0 0 0 0 0 0 0.1296 2.7812 -2.4035 H 0 0 0 0 0 0 0.7805 3.2244 -0.0200 H 0 0 0 0 0 0 1.8994 1.9103 -0.0378 H 0 0 0 0 0 0 -1.4255 2.9570 -0.3612 H 0 0 0 0 0 0 -2.2353 1.4520 -0.1143 H 0 0 0 0 0 0 -1.5031 1.4910 2.3397 H 0 0 0 0 0 0 -0.7022 3.0290 2.0416 H 0 0 0 0 0 0 -2.4507 2.9079 1.9022 H 0 0 0 0 0 0 2.0219 -0.1013 -0.8104 H 0 0 0 0 0 0 2.2893 -2.5032 -0.6139 H 0 0 0 0 0 0 -1.6563 -2.8002 1.1412 H 0 0 0 0 0 0 -1.9220 -0.3978 0.9555 H 0 0 0 0 0 0 -2.1548 -5.2825 -0.4690 H 0 0 0 0 0 0 -1.3626 -6.7625 -1.0302 H 0 0 0 0 0 0 -2.2108 -4.7230 2.9393 H 0 0 0 0 0 0 -4.0854 -5.5139 4.3314 H 0 0 0 0 0 0 -3.8794 -9.3828 2.4350 H 0 0 0 0 0 0 -2.0034 -8.6045 1.0347 H 0 0 0 0 0 0 -0.1445 -5.0009 -0.9473 N 0 3 0 0 0 0 0.5448 -5.5405 -1.4511 H 0 0 0 0 0 0 -0.5124 -4.2743 -1.5477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 47 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 3 24 1 26 -1 47 1 M END > ZINC03862390 > 12_R_17_47_9_13 > 15_S_17_14_18_16 > 37.1727 > 0.000103089 > 1 > 12_R_17_47_9_13 > 15_S_17_14_18_16 > 12_R_17_47_9_13 > 15_S_17_14_18_16 > ZINC03862390-2132 $$$$ ZINC03862392 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.9241 1.6167 -6.4117 C 0 0 0 0 0 0 -3.9739 2.6525 -6.3841 C 0 0 0 0 0 0 -2.6044 2.3427 -6.3016 C 0 0 0 0 0 0 -2.1785 0.9952 -6.2419 C 0 0 0 0 0 0 -3.1326 -0.0519 -6.2955 C 0 0 0 0 0 0 -4.5032 0.2743 -6.3744 C 0 0 0 0 0 0 -2.7606 -1.4738 -6.3435 C 0 0 0 0 0 0 -1.6442 -1.9957 -6.8839 C 0 0 0 0 0 0 -0.5458 -1.2620 -7.5340 C 0 0 0 0 0 0 0.1316 -1.8982 -8.5961 C 0 0 0 0 0 0 1.1652 -1.2414 -9.2896 C 0 0 0 0 0 0 1.5328 0.0667 -8.9288 C 0 0 0 0 0 0 0.8668 0.7142 -7.8725 C 0 0 0 0 0 0 -0.1728 0.0583 -7.1734 C 0 0 0 0 0 0 -0.7940 0.7195 -6.0816 N 0 0 0 0 0 0 -0.1569 0.8773 -4.8955 C 0 0 0 0 0 0 1.0446 0.6629 -4.7185 O 0 0 0 0 0 0 -0.9403 1.3571 -3.6711 C 0 0 0 0 0 0 -0.7031 1.5467 -1.1760 C 0 0 0 0 0 0 0.2671 1.1813 -0.0331 C 0 0 0 0 0 0 -0.3674 1.4228 1.3463 C 0 0 0 0 0 0 -0.8509 2.8735 1.4903 C 0 0 0 0 0 0 -1.8176 3.2509 0.3579 C 0 0 0 0 0 0 -1.1875 3.0072 -1.0236 C 0 0 0 0 0 0 -5.9773 1.8500 -6.4881 H 0 0 0 0 0 0 -4.2987 3.6825 -6.4393 H 0 0 0 0 0 0 -1.8841 3.1486 -6.2949 H 0 0 0 0 0 0 -5.2454 -0.5098 -6.4339 H 0 0 0 0 0 0 -3.4729 -2.1611 -5.9081 H 0 0 0 0 0 0 -1.5248 -3.0697 -6.8453 H 0 0 0 0 0 0 -0.1469 -2.8986 -8.8961 H 0 0 0 0 0 0 1.6723 -1.7406 -10.1033 H 0 0 0 0 0 0 2.3260 0.5710 -9.4627 H 0 0 0 0 0 0 1.1644 1.7163 -7.6003 H 0 0 0 0 0 0 -1.8048 0.7086 -3.5191 H 0 0 0 0 0 0 -1.2988 2.3721 -3.8409 H 0 0 0 0 0 0 -1.5672 0.8824 -1.1053 H 0 0 0 0 0 0 0.5692 0.1348 -0.1049 H 0 0 0 0 0 0 1.1822 1.7722 -0.1072 H 0 0 0 0 0 0 -1.2062 0.7408 1.4970 H 0 0 0 0 0 0 0.3525 1.1950 2.1346 H 0 0 0 0 0 0 0.0040 3.5521 1.4910 H 0 0 0 0 0 0 -1.3411 3.0070 2.4567 H 0 0 0 0 0 0 -2.1089 4.2982 0.4569 H 0 0 0 0 0 0 -2.7375 2.6715 0.4553 H 0 0 0 0 0 0 -0.3549 3.6998 -1.1597 H 0 0 0 0 0 0 -1.9260 3.2571 -1.7864 H 0 0 0 0 0 0 -0.0552 1.3154 -2.4856 N 0 3 0 0 0 0 0.7034 1.9653 -2.6409 H 0 0 0 0 0 0 0.3712 0.3972 -2.5028 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 48 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03862392 > 53.7756 > 9.23341e-05 > 1 > ZINC03862392-2133 $$$$ ZINC03862405 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.4774 -0.0016 1.0045 C 0 0 0 0 0 0 -3.7159 1.3336 1.3830 C 0 0 0 0 0 0 -2.9717 2.3764 0.7969 C 0 0 0 0 0 0 -1.9815 2.0893 -0.1667 C 0 0 0 0 0 0 -1.7516 0.7482 -0.5486 C 0 0 0 0 0 0 -2.4967 -0.2940 0.0372 C 0 0 0 0 0 0 -1.2135 3.2316 -0.8126 C 0 0 0 0 0 0 0.1215 2.8916 -1.2865 N 0 0 0 0 0 0 1.3314 2.5144 -0.6913 C 0 0 0 0 0 0 2.3524 2.1186 -1.6912 C 0 0 0 0 0 0 2.0942 2.0210 -3.0836 C 0 0 0 0 0 0 3.1135 1.6443 -3.9790 C 0 0 0 0 0 0 4.4023 1.3552 -3.4987 C 0 0 0 0 0 0 4.6667 1.4370 -2.1203 C 0 0 0 0 0 0 3.6493 1.8126 -1.2205 C 0 0 0 0 0 0 3.9534 1.8509 0.1162 O 0 0 0 0 0 0 3.0439 2.1332 1.0769 C 0 0 0 0 0 0 3.3394 2.0570 2.2713 O 0 0 0 0 0 0 1.6589 2.5121 0.6331 C 0 0 0 0 0 0 0.7502 2.9187 1.8058 C 0 0 0 0 0 0 0.0061 0.6248 2.4646 C 0 0 0 0 0 0 0.1302 -0.4493 3.5577 C 0 0 0 0 0 0 -0.4448 0.0549 4.8889 C 0 0 0 0 0 0 0.2118 1.3861 5.2822 C 0 0 0 0 0 0 0.0974 2.4214 4.1488 C 0 0 0 0 0 0 -4.0623 -0.8004 1.4398 H 0 0 0 0 0 0 -4.4873 1.5573 2.1072 H 0 0 0 0 0 0 -3.1839 3.3993 1.0755 H 0 0 0 0 0 0 -1.0171 0.5111 -1.3058 H 0 0 0 0 0 0 -2.3305 -1.3175 -0.2697 H 0 0 0 0 0 0 -1.1755 4.1052 -0.1616 H 0 0 0 0 0 0 -1.7945 3.5509 -1.6796 H 0 0 0 0 0 0 0.1611 2.9321 -2.2972 H 0 0 0 0 0 0 1.1213 2.2240 -3.5025 H 0 0 0 0 0 0 2.9075 1.5754 -5.0385 H 0 0 0 0 0 0 5.1860 1.0663 -4.1853 H 0 0 0 0 0 0 5.6563 1.2063 -1.7516 H 0 0 0 0 0 0 1.1783 3.8329 2.2211 H 0 0 0 0 0 0 -0.2533 3.1841 1.5073 H 0 0 0 0 0 0 -1.0464 0.8192 2.2668 H 0 0 0 0 0 0 0.4384 0.2477 1.5366 H 0 0 0 0 0 0 1.1760 -0.7337 3.6876 H 0 0 0 0 0 0 -0.3943 -1.3553 3.2484 H 0 0 0 0 0 0 -0.2898 -0.6889 5.6728 H 0 0 0 0 0 0 -1.5251 0.1848 4.8005 H 0 0 0 0 0 0 1.2618 1.2192 5.5300 H 0 0 0 0 0 0 -0.2537 1.7739 6.1903 H 0 0 0 0 0 0 0.6243 3.3311 4.4426 H 0 0 0 0 0 0 -0.9479 2.6972 3.9954 H 0 0 0 0 0 0 0.6664 1.8899 2.8827 N 0 3 0 0 0 0 1.6366 1.6617 3.0862 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862405 > 54.2008 > 0.000102726 > 1 > ZINC03862405-2134 $$$$ ZINC03862434 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.7246 -0.4009 -6.4339 C 0 0 0 0 0 0 1.4959 0.2784 -6.2198 O 0 0 0 0 0 0 1.0678 0.4619 -4.9243 C 0 0 0 0 0 0 -0.1519 1.1411 -4.7476 C 0 0 0 0 0 0 -0.6671 1.3741 -3.4590 C 0 0 0 0 0 0 0.0262 0.9325 -2.3161 C 0 0 0 0 0 0 1.2546 0.2478 -2.4876 C 0 0 0 0 0 0 1.7696 0.0153 -3.7785 C 0 0 0 0 0 0 -0.5508 1.2039 -1.0949 O 0 0 0 0 0 0 0.1121 0.7617 0.0778 C 0 0 0 0 0 0 -0.7669 1.2013 1.2569 C 0 0 1 0 0 0 -1.8045 0.9315 1.0502 H 0 0 0 0 0 0 -0.3188 0.6125 2.6059 C 0 0 0 0 0 0 -0.0957 1.4678 4.9314 C 0 0 0 0 0 0 -0.7212 2.4219 5.9620 C 0 0 0 0 0 0 -2.1169 2.0780 6.2377 N 0 0 0 0 0 0 -2.9646 1.9440 5.0525 C 0 0 0 0 0 0 -2.3382 0.9973 4.0138 C 0 0 0 0 0 0 -2.6235 2.0623 7.4963 C 0 0 0 0 0 0 -3.9067 2.5935 7.7660 C 0 0 0 0 0 0 -4.4323 2.5751 9.0725 C 0 0 0 0 0 0 -3.6828 2.0229 10.1271 C 0 0 0 0 0 0 -2.4062 1.4900 9.8719 C 0 0 0 0 0 0 -1.8800 1.5102 8.5656 C 0 0 0 0 0 0 -0.6671 2.6080 1.3913 O 0 0 0 0 0 0 3.5599 0.1317 -5.9772 H 0 0 0 0 0 0 2.6896 -1.4203 -6.0472 H 0 0 0 0 0 0 2.9197 -0.4620 -7.5046 H 0 0 0 0 0 0 -0.6968 1.4866 -5.6143 H 0 0 0 0 0 0 -1.6058 1.8976 -3.3524 H 0 0 0 0 0 0 1.8289 -0.1127 -1.6491 H 0 0 0 0 0 0 2.7085 -0.5096 -3.8657 H 0 0 0 0 0 0 0.1961 -0.3266 0.0612 H 0 0 0 0 0 0 1.1163 1.1834 0.1551 H 0 0 0 0 0 0 -0.5516 -0.4514 2.6793 H 0 0 0 0 0 0 0.7679 0.6965 2.6701 H 0 0 0 0 0 0 0.0181 0.4739 5.3683 H 0 0 0 0 0 0 0.9051 1.8224 4.6793 H 0 0 0 0 0 0 -0.6935 3.4461 5.5854 H 0 0 0 0 0 0 -0.1179 2.4333 6.8707 H 0 0 0 0 0 0 -3.1271 2.9335 4.6211 H 0 0 0 0 0 0 -3.9496 1.5595 5.3245 H 0 0 0 0 0 0 -2.9460 1.0087 3.1084 H 0 0 0 0 0 0 -2.3590 -0.0253 4.3952 H 0 0 0 0 0 0 -4.5006 3.0409 6.9833 H 0 0 0 0 0 0 -5.4109 2.9900 9.2678 H 0 0 0 0 0 0 -4.0863 2.0093 11.1303 H 0 0 0 0 0 0 -1.8313 1.0626 10.6810 H 0 0 0 0 0 0 -0.9052 1.0773 8.4025 H 0 0 0 0 0 0 -0.7428 2.9800 0.5145 H 0 0 0 0 0 0 -0.9367 1.3837 3.7117 N 0 3 0 0 0 0 -0.9733 2.3203 3.3161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03862434 > 11_R_25_10_13_12 > 41.5322 > 5.29426e-05 > 1 > 11_R_25_10_13_12 > 11_R_25_10_13_12 > ZINC03862434-2135 $$$$ ZINC03862435 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.5738 14.5645 -3.4041 C 0 0 0 0 0 0 -1.0311 13.5846 -4.3249 O 0 0 0 0 0 0 -0.9271 12.2578 -3.9725 C 0 0 0 0 0 0 -1.3867 11.3131 -4.9088 C 0 0 0 0 0 0 -1.3196 9.9346 -4.6341 C 0 0 0 0 0 0 -0.7911 9.4685 -3.4154 C 0 0 0 0 0 0 -0.3270 10.4149 -2.4687 C 0 0 0 0 0 0 -0.3945 11.7950 -2.7450 C 0 0 0 0 0 0 -0.7634 8.1036 -3.2308 O 0 0 0 0 0 0 -0.2509 7.5982 -2.0092 C 0 0 0 0 0 0 -0.3578 6.0696 -2.1010 C 0 0 2 0 0 0 -1.3539 5.8011 -2.4586 H 0 0 0 0 0 0 -0.0548 5.3552 -0.7725 C 0 0 0 0 0 0 1.2016 3.3165 -0.0990 C 0 0 0 0 0 0 1.5635 1.8815 -0.5213 C 0 0 0 0 0 0 0.3686 1.0667 -0.7448 N 0 0 0 0 0 0 -0.6262 1.6629 -1.6374 C 0 0 0 0 0 0 -0.9972 3.0878 -1.1968 C 0 0 0 0 0 0 0.2718 -0.2132 -0.3049 C 0 0 0 0 0 0 1.4138 -1.0465 -0.2481 C 0 0 0 0 0 0 1.3126 -2.3744 0.2102 C 0 0 0 0 0 0 0.0684 -2.8866 0.6205 C 0 0 0 0 0 0 -1.0743 -2.0679 0.5706 C 0 0 0 0 0 0 -0.9733 -0.7405 0.1104 C 0 0 0 0 0 0 0.6113 5.6064 -3.0245 O 0 0 0 0 0 0 0.4916 14.4524 -3.1986 H 0 0 0 0 0 0 -0.7237 15.5563 -3.8307 H 0 0 0 0 0 0 -1.1303 14.5218 -2.4670 H 0 0 0 0 0 0 -1.7954 11.6540 -5.8491 H 0 0 0 0 0 0 -1.6799 9.2315 -5.3705 H 0 0 0 0 0 0 0.0878 10.1160 -1.5192 H 0 0 0 0 0 0 -0.0302 12.4828 -1.9974 H 0 0 0 0 0 0 -0.8579 7.9650 -1.1793 H 0 0 0 0 0 0 0.7819 7.9127 -1.8458 H 0 0 0 0 0 0 -0.8640 5.4837 -0.0511 H 0 0 0 0 0 0 0.8297 5.8181 -0.3306 H 0 0 0 0 0 0 0.7839 3.3075 0.9096 H 0 0 0 0 0 0 2.1119 3.9172 -0.0604 H 0 0 0 0 0 0 2.1925 1.4390 0.2537 H 0 0 0 0 0 0 2.1597 1.8899 -1.4357 H 0 0 0 0 0 0 -0.2088 1.6818 -2.6460 H 0 0 0 0 0 0 -1.5262 1.0508 -1.7099 H 0 0 0 0 0 0 -1.5456 3.0494 -0.2538 H 0 0 0 0 0 0 -1.6682 3.5264 -1.9362 H 0 0 0 0 0 0 2.3801 -0.6908 -0.5723 H 0 0 0 0 0 0 2.1905 -3.0038 0.2428 H 0 0 0 0 0 0 -0.0091 -3.9064 0.9719 H 0 0 0 0 0 0 -2.0299 -2.4597 0.8888 H 0 0 0 0 0 0 -1.8665 -0.1353 0.1018 H 0 0 0 0 0 0 0.5696 6.1804 -3.7872 H 0 0 0 0 0 0 0.2205 3.9216 -1.0337 N 0 3 0 0 0 0 0.6699 3.9597 -1.9456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03862435 > 11_S_25_10_13_12 > 41.5316 > 8.64765e-05 > 1 > 11_S_25_10_13_12 > 11_S_25_10_13_12 > ZINC03862435-2136 $$$$ ZINC03862436 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.7153 0.4393 -3.1667 C 0 0 0 0 0 0 6.0353 -0.7289 -2.7727 C 0 0 0 0 0 0 4.6298 -0.7308 -2.6845 C 0 0 0 0 0 0 3.8990 0.4374 -2.9887 C 0 0 0 0 0 0 4.5838 1.6051 -3.3887 C 0 0 0 0 0 0 5.9894 1.6054 -3.4760 C 0 0 0 0 0 0 2.3853 0.4358 -2.8813 C 0 0 0 0 0 0 1.8891 0.4782 -1.4203 C 0 0 0 0 0 0 0.3517 0.4381 -1.3448 C 0 0 0 0 0 0 -0.1477 0.4899 0.1103 C 0 0 0 0 0 0 1.8780 1.7391 0.7937 C 0 0 0 0 0 0 2.4065 1.7107 -0.6494 C 0 0 0 0 0 0 -0.1952 1.9117 2.1589 C 0 0 0 0 0 0 -0.5795 3.3539 2.0715 C 0 0 0 0 0 0 -0.6611 4.0814 0.9550 N 0 0 0 0 0 0 -1.0364 5.2893 1.4803 C 0 0 0 0 0 0 -1.1639 5.3371 2.8005 N 0 0 0 0 0 0 -0.8575 4.0306 3.2058 O 0 0 0 0 0 0 -1.2684 6.4754 0.6243 C 0 0 0 0 0 0 -1.1656 6.3896 -0.7855 C 0 0 0 0 0 0 -1.3849 7.5162 -1.6030 C 0 0 0 0 0 0 -1.7123 8.7539 -1.0211 C 0 0 0 0 0 0 -1.8201 8.8607 0.3769 C 0 0 0 0 0 0 -1.6000 7.7307 1.1889 C 0 0 0 0 0 0 7.7938 0.4384 -3.2403 H 0 0 0 0 0 0 6.5943 -1.6256 -2.5453 H 0 0 0 0 0 0 4.1195 -1.6360 -2.3888 H 0 0 0 0 0 0 4.0399 2.5056 -3.6352 H 0 0 0 0 0 0 6.5133 2.4981 -3.7873 H 0 0 0 0 0 0 2.0124 -0.4603 -3.3805 H 0 0 0 0 0 0 1.9851 1.2796 -3.4458 H 0 0 0 0 0 0 2.2737 -0.4148 -0.9232 H 0 0 0 0 0 0 -0.0190 -0.4694 -1.8257 H 0 0 0 0 0 0 -0.0694 1.2710 -1.9115 H 0 0 0 0 0 0 0.1456 -0.4190 0.6397 H 0 0 0 0 0 0 -1.2391 0.5190 0.1115 H 0 0 0 0 0 0 2.2241 2.6514 1.2840 H 0 0 0 0 0 0 2.2925 0.9010 1.3578 H 0 0 0 0 0 0 3.4981 1.7102 -0.6250 H 0 0 0 0 0 0 2.1196 2.6250 -1.1724 H 0 0 0 0 0 0 -1.0927 1.3190 2.3410 H 0 0 0 0 0 0 0.5102 1.7476 2.9752 H 0 0 0 0 0 0 -0.9178 5.4493 -1.2537 H 0 0 0 0 0 0 -1.3037 7.4336 -2.6777 H 0 0 0 0 0 0 -1.8820 9.6205 -1.6452 H 0 0 0 0 0 0 -2.0728 9.8104 0.8276 H 0 0 0 0 0 0 -1.6888 7.8353 2.2613 H 0 0 0 0 0 0 0.3935 1.6790 0.8165 N 0 3 0 0 0 0 0.0634 2.5132 0.3252 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 48 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 48 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862436 > 30.3338 > 7.25494e-05 > 1 > ZINC03862436-2137 $$$$ ZINC03862437 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.5206 -0.3379 0.0887 C 0 0 0 0 0 0 2.4656 1.0788 0.1823 O 0 0 0 0 0 0 1.2283 1.6853 0.1492 C 0 0 0 0 0 0 -0.0013 1.0035 -0.0241 C 0 0 0 0 0 0 -1.2164 1.7189 -0.0508 C 0 0 0 0 0 0 -1.2191 3.1232 0.0977 C 0 0 0 0 0 0 0.0024 3.8021 0.2830 C 0 0 0 0 0 0 1.2101 3.0847 0.2993 C 0 0 0 0 0 0 2.3853 3.7470 0.4583 O 0 0 0 0 0 0 -2.5212 3.9007 0.0592 C 0 0 0 0 0 0 -2.0916 5.1328 -2.0606 C 0 0 0 0 0 0 -2.5220 5.2823 -3.5296 C 0 0 0 0 0 0 -4.0061 5.6810 -3.6528 C 0 0 0 0 0 0 -4.8656 4.6708 -2.8738 C 0 0 0 0 0 0 -4.3955 4.5385 -1.4142 C 0 0 0 0 0 0 -4.4719 5.8118 -5.1186 C 0 0 0 0 0 0 -3.6642 6.8280 -5.9044 C 0 0 0 0 0 0 -3.8673 8.2082 -5.6918 C 0 0 0 0 0 0 -3.1112 9.1536 -6.4114 C 0 0 0 0 0 0 -2.1511 8.7235 -7.3471 C 0 0 0 0 0 0 -1.9490 7.3474 -7.5657 C 0 0 0 0 0 0 -2.7045 6.4006 -6.8472 C 0 0 0 0 0 0 1.9760 -0.8140 0.9053 H 0 0 0 0 0 0 2.1245 -0.6908 -0.8644 H 0 0 0 0 0 0 3.5591 -0.6632 0.1532 H 0 0 0 0 0 0 -0.0340 -0.0702 -0.1359 H 0 0 0 0 0 0 -2.1393 1.1695 -0.1750 H 0 0 0 0 0 0 0.0344 4.8749 0.4128 H 0 0 0 0 0 0 3.1004 3.1222 0.4805 H 0 0 0 0 0 0 -3.2738 3.3127 0.5882 H 0 0 0 0 0 0 -2.4218 4.8378 0.6110 H 0 0 0 0 0 0 -2.1262 6.1036 -1.5624 H 0 0 0 0 0 0 -1.0501 4.8095 -2.0401 H 0 0 0 0 0 0 -2.3386 4.3531 -4.0719 H 0 0 0 0 0 0 -1.8895 6.0346 -4.0054 H 0 0 0 0 0 0 -4.1306 6.6603 -3.1858 H 0 0 0 0 0 0 -4.8359 3.6971 -3.3665 H 0 0 0 0 0 0 -5.9113 4.9848 -2.8924 H 0 0 0 0 0 0 -5.0072 3.7875 -0.9108 H 0 0 0 0 0 0 -4.5575 5.4798 -0.8846 H 0 0 0 0 0 0 -4.4215 4.8459 -5.6239 H 0 0 0 0 0 0 -5.5204 6.1130 -5.1555 H 0 0 0 0 0 0 -4.6060 8.5514 -4.9820 H 0 0 0 0 0 0 -3.2707 10.2106 -6.2519 H 0 0 0 0 0 0 -1.5749 9.4497 -7.9032 H 0 0 0 0 0 0 -1.2174 7.0200 -8.2908 H 0 0 0 0 0 0 -2.5422 5.3482 -7.0299 H 0 0 0 0 0 0 -2.9586 4.1611 -1.3368 N 0 3 0 0 0 0 -2.8596 3.2789 -1.8196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862437 > 34.206 > 9.0389e-05 > 1 > ZINC03862437-2138 $$$$ ZINC03862448 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.0009 10.0543 -1.5061 C 0 0 0 0 0 0 -1.7522 8.8078 -0.6813 C 0 0 0 0 0 0 -1.8499 8.8573 0.7221 C 0 0 0 0 0 0 -1.6223 7.6969 1.4873 C 0 0 0 0 0 0 -1.2941 6.4653 0.8722 C 0 0 0 0 0 0 -1.2033 6.4345 -0.5402 C 0 0 0 0 0 0 -1.4298 7.5912 -1.3119 C 0 0 0 0 0 0 -1.0540 5.2474 1.6796 C 0 0 0 0 0 0 -0.6804 4.0618 1.1045 N 0 0 0 0 0 0 -0.5877 3.2917 2.1911 C 0 0 0 0 0 0 -0.8585 3.9226 3.3532 O 0 0 0 0 0 0 -1.1710 5.2431 3.0018 N 0 0 0 0 0 0 -0.1994 1.8482 2.2185 C 0 0 0 0 0 0 1.8588 1.7305 0.8249 C 0 0 0 0 0 0 2.3712 1.7612 -0.6240 C 0 0 0 0 0 0 1.8444 0.5614 -1.4391 C 0 0 0 0 0 0 0.3079 0.5185 -1.3481 C 0 0 0 0 0 0 -0.1752 0.5106 0.1134 C 0 0 0 0 0 0 2.3243 0.5791 -2.9060 C 0 0 0 0 0 0 3.8366 0.5840 -3.0302 C 0 0 0 0 0 0 4.5184 1.7670 -3.3884 C 0 0 0 0 0 0 5.9229 1.7698 -3.4913 C 0 0 0 0 0 0 6.6508 0.5911 -3.2396 C 0 0 0 0 0 0 5.9738 -0.5920 -2.8874 C 0 0 0 0 0 0 4.5693 -0.5965 -2.7836 C 0 0 0 0 0 0 -1.4381 10.0262 -2.4397 H 0 0 0 0 0 0 -3.0607 10.1422 -1.7471 H 0 0 0 0 0 0 -1.6989 10.9492 -0.9608 H 0 0 0 0 0 0 -2.1010 9.7845 1.2184 H 0 0 0 0 0 0 -1.7032 7.7598 2.5634 H 0 0 0 0 0 0 -0.9594 5.5134 -1.0466 H 0 0 0 0 0 0 -1.3574 7.5419 -2.3893 H 0 0 0 0 0 0 -1.0935 1.2464 2.3875 H 0 0 0 0 0 0 0.5155 1.6548 3.0199 H 0 0 0 0 0 0 2.2106 2.6220 1.3481 H 0 0 0 0 0 0 2.2790 0.8701 1.3496 H 0 0 0 0 0 0 3.4630 1.7595 -0.6119 H 0 0 0 0 0 0 2.0790 2.6962 -1.1058 H 0 0 0 0 0 0 2.2340 -0.3513 -0.9834 H 0 0 0 0 0 0 -0.0688 -0.3684 -1.8617 H 0 0 0 0 0 0 -0.1190 1.3741 -1.8754 H 0 0 0 0 0 0 0.1232 -0.4193 0.6018 H 0 0 0 0 0 0 -1.2665 0.5400 0.1279 H 0 0 0 0 0 0 1.9446 -0.2953 -3.4376 H 0 0 0 0 0 0 1.9187 1.4458 -3.4306 H 0 0 0 0 0 0 3.9729 2.6775 -3.5905 H 0 0 0 0 0 0 6.4444 2.6744 -3.7706 H 0 0 0 0 0 0 7.7284 0.5925 -3.3252 H 0 0 0 0 0 0 6.5341 -1.4980 -2.7042 H 0 0 0 0 0 0 4.0612 -1.5130 -2.5205 H 0 0 0 0 0 0 0.3747 1.6697 0.8616 N 0 3 0 0 0 0 0.0396 2.5233 0.4084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03862448 > 27.7981 > 6.12136e-05 > 1 > ZINC03862448-2139 $$$$ ZINC03862464 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.2541 -4.0355 -1.1286 C 0 0 0 0 0 0 3.6268 -2.1220 -0.4451 C 0 0 0 0 0 0 1.1562 -1.9769 -0.3382 C 0 0 0 0 0 0 0.9598 -1.0680 0.9010 C 0 0 0 0 0 0 -0.1566 -0.1448 0.7302 N 0 0 0 0 0 0 -0.1431 0.8845 -0.1258 C 0 0 0 0 0 0 0.8020 1.0790 -0.8872 O 0 0 0 0 0 0 -1.3573 1.7646 -0.0749 C 0 0 0 0 0 0 -2.6261 1.1478 -0.0303 C 0 0 0 0 0 0 -3.7837 1.9434 -0.0125 C 0 0 0 0 0 0 -3.7164 3.2848 -0.0261 N 0 0 0 0 0 0 -2.5218 3.9016 -0.0641 C 0 0 0 0 0 0 -1.2934 3.1855 -0.0901 C 0 0 0 0 0 0 -0.0718 3.9089 -0.1175 C 0 0 0 0 0 0 -0.0686 5.3159 -0.1252 C 0 0 0 0 0 0 -1.2831 6.0200 -0.1029 C 0 0 0 0 0 0 -2.4948 5.3085 -0.0713 C 0 0 0 0 0 0 -5.1411 1.3580 0.0184 C 0 0 0 0 0 0 -5.4051 0.1694 0.7385 C 0 0 0 0 0 0 -6.6953 -0.3975 0.7587 C 0 0 0 0 0 0 -7.7452 0.2187 0.0536 C 0 0 0 0 0 0 -7.5021 1.4023 -0.6665 C 0 0 0 0 0 0 -6.2104 1.9643 -0.6812 C 0 0 0 0 0 0 2.2106 -3.7351 -2.1774 H 0 0 0 0 0 0 3.1147 -4.6951 -1.0038 H 0 0 0 0 0 0 1.3617 -4.6245 -0.9097 H 0 0 0 0 0 0 3.7616 -1.3198 0.2808 H 0 0 0 0 0 0 4.4833 -2.7905 -0.3419 H 0 0 0 0 0 0 3.6691 -1.6787 -1.4421 H 0 0 0 0 0 0 0.2602 -2.5914 -0.4453 H 0 0 0 0 0 0 1.2289 -1.3966 -1.2599 H 0 0 0 0 0 0 1.8517 -0.4742 1.1082 H 0 0 0 0 0 0 0.7736 -1.6693 1.7918 H 0 0 0 0 0 0 -0.9531 -0.1897 1.3518 H 0 0 0 0 0 0 -2.7303 0.0743 -0.0628 H 0 0 0 0 0 0 0.8851 3.4116 -0.1381 H 0 0 0 0 0 0 0.8672 5.8589 -0.1513 H 0 0 0 0 0 0 -1.2876 7.1012 -0.1098 H 0 0 0 0 0 0 -3.4321 5.8436 -0.0519 H 0 0 0 0 0 0 -4.6155 -0.3069 1.2983 H 0 0 0 0 0 0 -6.8840 -1.3010 1.3204 H 0 0 0 0 0 0 -8.7372 -0.2104 0.0696 H 0 0 0 0 0 0 -8.3060 1.8836 -1.2053 H 0 0 0 0 0 0 -6.0343 2.8758 -1.2350 H 0 0 0 0 0 0 2.3518 -2.8555 -0.2344 N 0 3 0 0 0 0 2.3712 -3.2199 0.7089 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 45 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03862464 > -9.3747 > 9.56261e-05 > 1 > ZINC03862464-2140 $$$$ ZINC03862472 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.6740 -0.0133 -5.8142 C 0 0 0 0 0 0 -0.4456 -0.8428 -6.0218 C 0 0 0 0 0 0 -1.6318 -0.6245 -5.2941 C 0 0 0 0 0 0 -1.7017 0.4238 -4.3570 C 0 0 0 0 0 0 -0.5734 1.2491 -4.1401 C 0 0 0 0 0 0 0.6125 1.0339 -4.8741 C 0 0 0 0 0 0 -0.6712 2.3570 -3.1009 C 0 0 1 0 0 0 -2.1120 2.8425 -3.0026 C 0 0 0 0 0 0 -2.4189 4.1707 -2.6355 C 0 0 0 0 0 0 -3.7634 4.5743 -2.5206 C 0 0 0 0 0 0 -4.8006 3.6561 -2.7767 C 0 0 0 0 0 0 -4.4960 2.3345 -3.1567 C 0 0 0 0 0 0 -3.1541 1.9267 -3.2776 C 0 0 0 0 0 0 -2.8678 0.6380 -3.6595 O 0 0 0 0 0 0 -0.2271 1.8553 -1.7165 C 0 0 0 0 0 0 -0.0201 0.6648 -1.4633 O 0 0 0 0 0 0 -0.2534 2.8079 -0.7691 O 0 0 0 0 0 0 -0.1010 2.4511 0.5989 C 0 0 0 0 0 0 -1.4439 1.9489 1.1832 C 0 0 0 0 0 0 -3.2425 0.4681 0.2974 C 0 0 0 0 0 0 -3.4998 -0.8713 -0.4134 C 0 0 0 0 0 0 -3.0485 -2.0551 0.4542 C 0 0 0 0 0 0 -1.5824 -1.8774 0.8763 C 0 0 0 0 0 0 -1.3621 -0.5178 1.5618 C 0 0 0 0 0 0 1.5801 -0.1815 -6.3796 H 0 0 0 0 0 0 -0.3967 -1.6438 -6.7459 H 0 0 0 0 0 0 -2.4919 -1.2561 -5.4636 H 0 0 0 0 0 0 1.4776 1.6632 -4.7218 H 0 0 0 0 0 0 -0.0320 3.1862 -3.4051 H 0 0 0 0 0 0 -1.6297 4.8839 -2.4431 H 0 0 0 0 0 0 -4.0022 5.5933 -2.2479 H 0 0 0 0 0 0 -5.8320 3.9717 -2.7016 H 0 0 0 0 0 0 -5.2930 1.6379 -3.3755 H 0 0 0 0 0 0 0.6982 1.7205 0.7368 H 0 0 0 0 0 0 0.2085 3.3489 1.1349 H 0 0 0 0 0 0 -1.3940 1.9373 2.2733 H 0 0 0 0 0 0 -2.2171 2.6779 0.9330 H 0 0 0 0 0 0 -3.8750 0.5558 1.1828 H 0 0 0 0 0 0 -3.5223 1.2826 -0.3734 H 0 0 0 0 0 0 -2.9712 -0.8929 -1.3687 H 0 0 0 0 0 0 -4.5598 -0.9687 -0.6545 H 0 0 0 0 0 0 -3.1718 -2.9912 -0.0936 H 0 0 0 0 0 0 -3.6842 -2.1323 1.3382 H 0 0 0 0 0 0 -0.9355 -1.9620 0.0006 H 0 0 0 0 0 0 -1.2895 -2.6869 1.5474 H 0 0 0 0 0 0 -0.3027 -0.4021 1.7967 H 0 0 0 0 0 0 -1.9031 -0.4838 2.5096 H 0 0 0 0 0 0 -1.8112 0.5927 0.6816 N 0 3 0 0 0 0 -1.2936 0.4650 -0.1875 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862472 > 42.2304 > 0.000154364 > 1 > 7_ANR_5_8_15_29 > 7_ANR_5_8_15_29 > ZINC03862472-2141 $$$$ ZINC03862484 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 11.5977 -5.1643 -5.7334 C 0 0 0 0 0 0 11.8723 -4.6789 -4.3046 C 0 0 0 0 0 0 10.7127 -4.8185 -3.4932 O 0 0 0 0 0 0 9.8038 -3.8234 -3.3984 C 0 0 0 0 0 0 9.9333 -2.7613 -4.0114 O 0 0 0 0 0 0 8.6573 -4.1223 -2.5132 C 0 0 0 0 0 0 7.5077 -3.2554 -2.3998 C 0 0 0 0 0 0 6.5854 -3.7004 -1.4879 C 0 0 0 0 0 0 7.0555 -5.2042 -0.7676 S 0 0 0 0 0 0 8.5355 -5.2293 -1.6848 C 0 0 0 0 0 0 9.3768 -6.3115 -1.4656 N 0 0 0 0 0 0 5.3022 -3.0239 -1.1325 C 0 0 0 0 0 0 5.7808 -1.5156 -3.0200 C 0 0 0 0 0 0 7.2552 -1.9577 -3.1252 C 0 0 0 0 0 0 3.9729 -0.9394 -1.4310 C 0 0 0 0 0 0 3.6252 -0.6796 0.0470 C 0 0 0 0 0 0 2.3119 0.0624 0.1750 C 0 0 0 0 0 0 1.0963 -0.6531 0.2343 C 0 0 0 0 0 0 -0.1256 0.0388 0.3397 C 0 0 0 0 0 0 -0.1378 1.4457 0.3869 C 0 0 0 0 0 0 1.0727 2.1620 0.3311 C 0 0 0 0 0 0 2.2962 1.4731 0.2256 C 0 0 0 0 0 0 10.8265 -4.5635 -6.2160 H 0 0 0 0 0 0 12.4988 -5.0967 -6.3433 H 0 0 0 0 0 0 11.2697 -6.2041 -5.7394 H 0 0 0 0 0 0 12.2340 -3.6493 -4.3075 H 0 0 0 0 0 0 12.6666 -5.2821 -3.8644 H 0 0 0 0 0 0 10.2445 -6.4371 -1.9735 H 0 0 0 0 0 0 9.1650 -7.0753 -0.8368 H 0 0 0 0 0 0 5.1679 -3.0549 -0.0507 H 0 0 0 0 0 0 4.4723 -3.5814 -1.5711 H 0 0 0 0 0 0 5.1598 -2.1434 -3.6627 H 0 0 0 0 0 0 5.6898 -0.4961 -3.3988 H 0 0 0 0 0 0 7.9097 -1.1805 -2.7267 H 0 0 0 0 0 0 7.5076 -2.0485 -4.1831 H 0 0 0 0 0 0 3.1825 -1.5214 -1.9096 H 0 0 0 0 0 0 3.9906 0.0250 -1.9426 H 0 0 0 0 0 0 4.4077 -0.0948 0.5336 H 0 0 0 0 0 0 3.5389 -1.6098 0.6097 H 0 0 0 0 0 0 1.0840 -1.7333 0.2056 H 0 0 0 0 0 0 -1.0573 -0.5075 0.3896 H 0 0 0 0 0 0 -1.0764 1.9758 0.4720 H 0 0 0 0 0 0 1.0591 3.2423 0.3744 H 0 0 0 0 0 0 3.2145 2.0418 0.1902 H 0 0 0 0 0 0 5.2844 -1.6147 -1.6181 N 0 3 1 0 0 0 5.9590 -1.1145 -1.0556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 45 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03862484 > 45_R_12_13_15_46 > 53.3864 > 6.37331e-05 > 1 > 45_R_12_13_15_46 > 45_R_12_13_15_46 > ZINC03862484-2142 $$$$ ZINC03862489 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.6140 1.2584 -1.2327 C 0 0 0 0 0 0 -0.6100 0.8158 -0.1675 C 0 0 0 0 0 0 -1.0443 1.3161 1.0885 O 0 0 0 0 0 0 -0.3233 0.9865 2.2164 C 0 0 0 0 0 0 0.9000 0.2711 2.2118 C 0 0 0 0 0 0 1.5683 -0.0109 3.4256 C 0 0 0 0 0 0 1.0056 0.4086 4.6504 C 0 0 0 0 0 0 -0.2064 1.1219 4.6586 C 0 0 0 0 0 0 -0.8589 1.4097 3.4476 C 0 0 0 0 0 0 -2.0271 2.1041 3.4519 O 0 0 0 0 0 0 2.8915 -0.7535 3.4201 C 0 0 0 0 0 0 4.2648 1.1341 2.5603 C 0 0 0 0 0 0 5.3664 2.1384 2.9336 C 0 0 0 0 0 0 6.5810 1.4778 3.4163 N 0 0 0 0 0 0 6.3811 0.4462 4.4351 C 0 0 0 0 0 0 5.2715 -0.5447 4.0451 C 0 0 0 0 0 0 7.8157 1.9996 3.1809 C 0 0 0 0 0 0 8.9094 1.1303 2.9588 C 0 0 0 0 0 0 10.1984 1.6406 2.7097 C 0 0 0 0 0 0 10.4134 3.0304 2.6809 C 0 0 0 0 0 0 9.3363 3.9080 2.9019 C 0 0 0 0 0 0 8.0465 3.4020 3.1510 C 0 0 0 0 0 0 7.0371 4.2773 3.3815 F 0 0 0 0 0 0 -1.3236 0.8978 -2.2198 H 0 0 0 0 0 0 -2.6104 0.8714 -1.0170 H 0 0 0 0 0 0 -1.6817 2.3456 -1.2813 H 0 0 0 0 0 0 -0.5543 -0.2738 -0.1469 H 0 0 0 0 0 0 0.3787 1.2065 -0.4122 H 0 0 0 0 0 0 1.3324 -0.0641 1.2813 H 0 0 0 0 0 0 1.4832 0.1893 5.5950 H 0 0 0 0 0 0 -0.6455 1.4482 5.5914 H 0 0 0 0 0 0 -2.3551 2.1921 2.5661 H 0 0 0 0 0 0 2.8477 -1.5141 4.2022 H 0 0 0 0 0 0 3.0294 -1.2882 2.4781 H 0 0 0 0 0 0 4.5506 0.5940 1.6558 H 0 0 0 0 0 0 3.3560 1.6882 2.3215 H 0 0 0 0 0 0 5.0074 2.8237 3.7042 H 0 0 0 0 0 0 5.5940 2.7527 2.0594 H 0 0 0 0 0 0 6.1263 0.9432 5.3732 H 0 0 0 0 0 0 7.3033 -0.1009 4.6370 H 0 0 0 0 0 0 5.0832 -1.2185 4.8828 H 0 0 0 0 0 0 5.6080 -1.1643 3.2115 H 0 0 0 0 0 0 8.7736 0.0596 2.9573 H 0 0 0 0 0 0 11.0248 0.9652 2.5366 H 0 0 0 0 0 0 11.4024 3.4240 2.4905 H 0 0 0 0 0 0 9.4967 4.9761 2.8863 H 0 0 0 0 0 0 4.0273 0.1694 3.6649 N 0 3 0 0 0 0 3.7735 0.7330 4.4636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03862489 > 45.349 > 7.96582e-05 > 1 > ZINC03862489-2143 $$$$ ZINC03862490 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.3110 -7.7082 -2.1562 C 0 0 0 0 0 0 1.8658 -7.5703 -3.6131 C 0 0 0 0 0 0 1.7101 -6.1877 -3.9025 O 0 0 0 0 0 0 1.3708 -5.8158 -5.1909 C 0 0 0 0 0 0 1.0625 -6.7536 -6.2101 C 0 0 0 0 0 0 0.6817 -6.3235 -7.4945 C 0 0 0 0 0 0 0.5984 -4.9507 -7.7806 C 0 0 0 0 0 0 0.9021 -4.0092 -6.7818 C 0 0 0 0 0 0 1.2967 -4.4279 -5.4923 C 0 0 0 0 0 0 1.5858 -3.4842 -4.5632 N 0 0 0 0 0 0 2.7982 -3.5223 -3.7500 C 0 0 0 0 0 0 2.4559 -3.5609 -2.2512 C 0 0 0 0 0 0 0.2893 -2.4742 -2.7285 C 0 0 0 0 0 0 0.6375 -2.4290 -4.2260 C 0 0 0 0 0 0 1.2449 -2.4116 -0.4337 C 0 0 0 0 0 0 0.5883 -1.1312 -0.0251 C 0 0 0 0 0 0 -0.6775 -0.9472 0.4748 C 0 0 0 0 0 0 -0.9754 0.4200 0.7579 C 0 0 0 0 0 0 0.0614 1.2728 0.4719 C 0 0 0 0 0 0 1.4367 0.3913 -0.1502 S 0 0 0 0 0 0 0.0705 2.6952 0.6382 N 0 3 0 0 0 0 -0.9356 3.2223 1.0974 O 0 0 0 0 0 0 1.0780 3.3048 0.3001 O 0 5 0 0 0 0 3.2603 -7.2002 -1.9862 H 0 0 0 0 0 0 1.5702 -7.2865 -1.4772 H 0 0 0 0 0 0 2.4446 -8.7577 -1.8916 H 0 0 0 0 0 0 0.9229 -8.0999 -3.7589 H 0 0 0 0 0 0 2.6158 -8.0174 -4.2680 H 0 0 0 0 0 0 1.1012 -7.8176 -6.0352 H 0 0 0 0 0 0 0.4498 -7.0497 -8.2614 H 0 0 0 0 0 0 0.3067 -4.6203 -8.7677 H 0 0 0 0 0 0 0.8472 -2.9581 -7.0238 H 0 0 0 0 0 0 3.3964 -2.6391 -3.9806 H 0 0 0 0 0 0 3.4217 -4.3774 -4.0194 H 0 0 0 0 0 0 3.3768 -3.4832 -1.6710 H 0 0 0 0 0 0 2.0052 -4.5212 -1.9957 H 0 0 0 0 0 0 -0.2887 -3.3758 -2.5159 H 0 0 0 0 0 0 -0.3526 -1.6252 -2.4891 H 0 0 0 0 0 0 1.0688 -1.4633 -4.4954 H 0 0 0 0 0 0 -0.2769 -2.5319 -4.8144 H 0 0 0 0 0 0 2.1810 -2.5099 0.1194 H 0 0 0 0 0 0 0.6294 -3.2652 -0.1424 H 0 0 0 0 0 0 -1.4006 -1.7314 0.6566 H 0 0 0 0 0 0 -1.9279 0.7393 1.1600 H 0 0 0 0 0 0 1.5200 -2.4640 -1.8904 N 0 3 0 0 0 0 2.0043 -1.6110 -2.1283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 45 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 45 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 45 46 1 0 0 0 M CHG 3 21 1 23 -1 45 1 M END > ZINC03862490 > 48.9151 > 4.82494e-05 > 1 > ZINC03862490-2144 $$$$ ZINC03862504 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.0315 2.3428 -3.4772 C 0 0 0 0 0 0 2.5686 0.3425 -4.8189 C 0 0 0 0 0 0 4.6188 0.4360 -3.4345 C 0 0 0 0 0 0 5.0704 0.3099 -1.9563 C 0 0 0 0 0 0 4.5767 -0.8991 -1.2797 N 0 0 0 0 0 0 3.5315 -0.6815 -0.2746 C 0 0 0 0 0 0 2.2308 -0.1750 -0.8609 C 0 0 0 0 0 0 1.4662 -1.0065 -1.7075 C 0 0 0 0 0 0 0.2622 -0.5327 -2.2629 C 0 0 0 0 0 0 -0.1841 0.7697 -1.9687 C 0 0 0 0 0 0 0.5673 1.5951 -1.1104 C 0 0 0 0 0 0 1.7734 1.1242 -0.5560 C 0 0 0 0 0 0 5.3988 -1.9714 -1.0937 C 0 0 0 0 0 0 6.3315 -1.9227 -0.0348 C 0 0 0 0 0 0 7.1599 -3.0290 0.2194 C 0 0 0 0 0 0 6.1919 -4.2484 -1.5974 C 0 0 0 0 0 0 5.3276 -3.1488 -1.8970 C 0 0 0 0 0 0 4.3546 -3.2138 -2.9842 C 0 0 0 0 0 0 3.5874 -3.2489 -3.8486 N 0 0 0 0 0 0 6.2308 -5.4323 -2.2678 N 0 0 0 0 0 0 6.3161 -5.5400 -3.7223 C 0 0 0 0 0 0 6.4130 -6.7072 -1.5779 C 0 0 0 0 0 0 3.5382 2.8672 -4.2894 H 0 0 0 0 0 0 1.9746 2.6127 -3.5168 H 0 0 0 0 0 0 3.4247 2.7214 -2.5332 H 0 0 0 0 0 0 2.5947 -0.7480 -4.8371 H 0 0 0 0 0 0 1.5190 0.6372 -4.8726 H 0 0 0 0 0 0 3.0681 0.7104 -5.7168 H 0 0 0 0 0 0 5.2629 1.1486 -3.9543 H 0 0 0 0 0 0 4.7814 -0.5152 -3.9418 H 0 0 0 0 0 0 4.7976 1.2038 -1.3923 H 0 0 0 0 0 0 6.1624 0.2897 -1.9372 H 0 0 0 0 0 0 3.8885 0.0172 0.4852 H 0 0 0 0 0 0 3.3140 -1.6111 0.2570 H 0 0 0 0 0 0 1.7818 -2.0185 -1.9199 H 0 0 0 0 0 0 -0.3387 -1.1765 -2.8923 H 0 0 0 0 0 0 -1.1240 1.1241 -2.3724 H 0 0 0 0 0 0 0.2009 2.5820 -0.8582 H 0 0 0 0 0 0 2.3272 1.7623 0.1200 H 0 0 0 0 0 0 6.4119 -1.0483 0.5997 H 0 0 0 0 0 0 7.8941 -3.0643 1.0191 H 0 0 0 0 0 0 7.0178 -6.3227 -4.0165 H 0 0 0 0 0 0 5.3432 -5.7895 -4.1489 H 0 0 0 0 0 0 6.6631 -4.6100 -4.1743 H 0 0 0 0 0 0 6.0013 -6.6743 -0.5677 H 0 0 0 0 0 0 5.9059 -7.5146 -2.1091 H 0 0 0 0 0 0 7.4713 -6.9629 -1.5090 H 0 0 0 0 0 0 3.2037 0.8726 -3.5876 N 0 3 0 0 0 0 2.6838 0.4611 -2.8151 H 0 0 0 0 0 0 7.0530 -4.1275 -0.5575 N 0 3 0 0 0 0 7.6760 -4.9146 -0.3476 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 48 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 50 2 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03862504 > 123.278 > 9.47169e-05 > 1 > ZINC03862504-2145 $$$$ ZINC03862519 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.5473 -4.2384 -0.0939 C 0 0 0 0 0 0 2.3995 -2.8286 -0.0578 O 0 0 0 0 0 0 1.1832 -2.2917 -0.2553 C 0 0 0 0 0 0 0.1678 -2.9573 -0.4585 O 0 0 0 0 0 0 1.1856 -0.7987 -0.1977 C 0 0 0 0 0 0 -0.0234 -0.1002 -0.4147 C 0 0 0 0 0 0 -0.0594 1.3065 -0.3722 C 0 0 0 0 0 0 1.1172 2.0369 -0.1037 C 0 0 0 0 0 0 2.3311 1.3487 0.1062 C 0 0 0 0 0 0 2.3643 -0.0589 0.0607 C 0 0 0 0 0 0 1.0794 3.5515 -0.0352 C 0 0 0 0 0 0 -0.1950 3.7244 2.0936 C 0 0 0 0 0 0 -0.1057 4.1280 3.5750 C 0 0 0 0 0 0 0.2776 5.6123 3.7404 C 0 0 0 0 0 0 1.5759 5.8878 2.9625 C 0 0 0 0 0 0 1.4533 5.4568 1.4899 C 0 0 0 0 0 0 0.4001 6.0382 5.2190 C 0 0 0 0 0 0 -0.8786 5.8120 6.0042 C 0 0 0 0 0 0 -1.9803 6.6750 5.8235 C 0 0 0 0 0 0 -3.1720 6.4611 6.5427 C 0 0 0 0 0 0 -3.2666 5.3854 7.4462 C 0 0 0 0 0 0 -2.1678 4.5251 7.6331 C 0 0 0 0 0 0 -0.9753 4.7378 6.9149 C 0 0 0 0 0 0 3.5885 -4.5088 0.0816 H 0 0 0 0 0 0 1.9374 -4.7137 0.6756 H 0 0 0 0 0 0 2.2515 -4.6357 -1.0658 H 0 0 0 0 0 0 -0.9325 -0.6499 -0.6230 H 0 0 0 0 0 0 -1.0003 1.8084 -0.5516 H 0 0 0 0 0 0 3.2519 1.8833 0.2938 H 0 0 0 0 0 0 3.3061 -0.5666 0.2199 H 0 0 0 0 0 0 1.9606 3.9282 -0.5582 H 0 0 0 0 0 0 0.2126 3.9387 -0.5746 H 0 0 0 0 0 0 -1.0252 4.2476 1.6151 H 0 0 0 0 0 0 -0.4253 2.6595 2.0396 H 0 0 0 0 0 0 0.6166 3.4956 4.0942 H 0 0 0 0 0 0 -1.0690 3.9327 4.0506 H 0 0 0 0 0 0 -0.5163 6.2158 3.2953 H 0 0 0 0 0 0 2.4117 5.3689 3.4358 H 0 0 0 0 0 0 1.8167 6.9517 3.0116 H 0 0 0 0 0 0 2.4061 5.6333 0.9873 H 0 0 0 0 0 0 0.7118 6.0765 0.9813 H 0 0 0 0 0 0 1.2182 5.5039 5.7047 H 0 0 0 0 0 0 0.6544 7.0975 5.2863 H 0 0 0 0 0 0 -1.9179 7.5086 5.1388 H 0 0 0 0 0 0 -4.0137 7.1257 6.4079 H 0 0 0 0 0 0 -4.1795 5.2252 8.0024 H 0 0 0 0 0 0 -2.2400 3.7054 8.3339 H 0 0 0 0 0 0 -0.1386 4.0728 7.0732 H 0 0 0 0 0 0 1.0736 4.0234 1.3728 N 0 3 0 0 0 0 1.7948 3.4879 1.8359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862519 > 41.2988 > 8.20425e-05 > 1 > ZINC03862519-2146 $$$$ ZINC03862522 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.5059 2.2046 0.1126 C 0 0 0 0 0 0 2.4641 1.1584 -0.2902 C 0 0 0 0 0 0 1.1663 1.6827 -0.0571 O 0 0 0 0 0 0 0.0923 0.9548 -0.3781 C 0 0 0 0 0 0 0.1017 -0.1911 -0.8299 O 0 0 0 0 0 0 -1.2138 1.7219 -0.0958 C 0 0 1 0 0 0 -1.1664 2.1703 0.8977 H 0 0 0 0 0 0 -1.2987 2.7971 -1.1421 C 0 0 0 0 0 0 -1.1766 2.5476 -2.5364 C 0 0 0 0 0 0 -1.2948 3.5844 -3.4809 C 0 0 0 0 0 0 -1.5411 4.9000 -3.0546 C 0 0 0 0 0 0 -1.6661 5.1730 -1.6823 C 0 0 0 0 0 0 -1.5467 4.1320 -0.7425 C 0 0 0 0 0 0 -3.6523 1.2550 -0.5626 C 0 0 0 0 0 0 -4.6818 0.1229 -0.7089 C 0 0 0 0 0 0 -4.7351 -0.7458 0.4681 N 0 0 0 0 0 0 -3.4412 -1.2079 0.9691 C 0 0 0 0 0 0 -2.4422 -0.0516 1.1229 C 0 0 0 0 0 0 -5.8944 -1.3380 0.8654 C 0 0 0 0 0 0 -6.1447 -1.5254 2.2451 C 0 0 0 0 0 0 -7.3365 -2.1323 2.6870 C 0 0 0 0 0 0 -8.2968 -2.5632 1.7538 C 0 0 0 0 0 0 -8.0617 -2.3858 0.3781 C 0 0 0 0 0 0 -6.8720 -1.7795 -0.0676 C 0 0 0 0 0 0 -6.6699 -1.6452 -1.4016 F 0 0 0 0 0 0 3.4218 2.4617 1.1688 H 0 0 0 0 0 0 4.5160 1.8312 -0.0585 H 0 0 0 0 0 0 3.3891 3.1207 -0.4673 H 0 0 0 0 0 0 2.6063 0.2432 0.2865 H 0 0 0 0 0 0 2.5791 0.9032 -1.3450 H 0 0 0 0 0 0 -0.9829 1.5514 -2.9104 H 0 0 0 0 0 0 -1.1910 3.3747 -4.5369 H 0 0 0 0 0 0 -1.6272 5.6994 -3.7780 H 0 0 0 0 0 0 -1.8487 6.1866 -1.3519 H 0 0 0 0 0 0 -1.6430 4.3807 0.3054 H 0 0 0 0 0 0 -4.0029 1.9849 0.1693 H 0 0 0 0 0 0 -3.6024 1.7726 -1.5205 H 0 0 0 0 0 0 -4.4482 -0.4864 -1.5845 H 0 0 0 0 0 0 -5.6637 0.5634 -0.8958 H 0 0 0 0 0 0 -3.0497 -1.9505 0.2708 H 0 0 0 0 0 0 -3.5442 -1.7294 1.9220 H 0 0 0 0 0 0 -1.4780 -0.4624 1.4259 H 0 0 0 0 0 0 -2.7656 0.6085 1.9300 H 0 0 0 0 0 0 -5.4360 -1.1902 2.9868 H 0 0 0 0 0 0 -7.5176 -2.2650 3.7446 H 0 0 0 0 0 0 -9.2121 -3.0298 2.0911 H 0 0 0 0 0 0 -8.7933 -2.7196 -0.3432 H 0 0 0 0 0 0 -2.3257 0.7272 -0.1393 N 0 3 0 0 0 0 -2.0315 0.0649 -0.8466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 48 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862522 > 6_R_48_4_8_7 > 37.8277 > 5.64911e-05 > 1 > 6_R_48_4_8_7 > 6_R_48_4_8_7 > ZINC03862522-2147 $$$$ ZINC03862541 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.5518 -4.6696 3.5737 C 0 0 0 0 0 0 -0.8123 -3.2665 4.1289 C 0 0 0 0 0 0 -0.2764 -2.3022 3.2357 O 0 0 0 0 0 0 -0.3837 -0.9990 3.5329 C 0 0 0 0 0 0 -0.9602 -0.5695 4.5279 O 0 0 0 0 0 0 0.2271 -0.2043 2.5512 N 0 0 0 0 0 0 0.2123 1.2555 2.6584 C 0 0 0 0 0 0 -0.5017 1.8748 1.4461 C 0 0 0 0 0 0 0.1285 -0.0981 0.0882 C 0 0 0 0 0 0 0.8329 -0.7101 1.3125 C 0 0 0 0 0 0 -0.5718 2.0142 -1.0451 C 0 0 0 0 0 0 -0.6253 3.5403 -0.9685 C 0 0 0 0 0 0 0.5509 4.3172 -0.8359 C 0 0 0 0 0 0 0.4708 5.7197 -0.7397 C 0 0 0 0 0 0 -0.7815 6.3592 -0.7738 C 0 0 0 0 0 0 -1.9558 5.5964 -0.9066 C 0 0 0 0 0 0 -1.8787 4.1939 -1.0031 C 0 0 0 0 0 0 0.0202 1.5155 -2.3637 C 0 0 0 0 0 0 1.4009 1.6423 -2.6512 C 0 0 0 0 0 0 1.9242 1.1500 -3.8621 C 0 0 0 0 0 0 1.0765 0.5269 -4.7958 C 0 0 0 0 0 0 -0.2967 0.3974 -4.5202 C 0 0 0 0 0 0 -0.8226 0.8887 -3.3102 C 0 0 0 0 0 0 -1.0229 -4.8037 2.5998 H 0 0 0 0 0 0 0.5164 -4.8574 3.4619 H 0 0 0 0 0 0 -0.9532 -5.4302 4.2440 H 0 0 0 0 0 0 -0.3498 -3.1596 5.1114 H 0 0 0 0 0 0 -1.8842 -3.1038 4.2526 H 0 0 0 0 0 0 1.2423 1.6103 2.7208 H 0 0 0 0 0 0 -0.2694 1.6001 3.5766 H 0 0 0 0 0 0 -0.4301 2.9600 1.5322 H 0 0 0 0 0 0 -1.5655 1.6322 1.4865 H 0 0 0 0 0 0 -0.8854 -0.4969 0.0154 H 0 0 0 0 0 0 0.6558 -0.4345 -0.8056 H 0 0 0 0 0 0 1.8900 -0.4391 1.3157 H 0 0 0 0 0 0 0.8196 -1.7972 1.2213 H 0 0 0 0 0 0 -1.6078 1.6696 -1.0248 H 0 0 0 0 0 0 1.5297 3.8652 -0.8064 H 0 0 0 0 0 0 1.3705 6.3128 -0.6452 H 0 0 0 0 0 0 -0.8417 7.4370 -0.7056 H 0 0 0 0 0 0 -2.9163 6.0927 -0.9406 H 0 0 0 0 0 0 -2.7973 3.6340 -1.1122 H 0 0 0 0 0 0 2.0834 2.1140 -1.9619 H 0 0 0 0 0 0 2.9778 1.2537 -4.0840 H 0 0 0 0 0 0 1.4782 0.1548 -5.7287 H 0 0 0 0 0 0 -0.9467 -0.0744 -5.2448 H 0 0 0 0 0 0 -1.8834 0.7833 -3.1289 H 0 0 0 0 0 0 0.0688 1.3931 0.1532 N 0 3 0 0 0 0 1.0242 1.7148 0.1325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 48 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 37 1 0 0 0 11 48 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862541 > 42.0267 > 0.000117081 > 1 > ZINC03862541-2148 $$$$ ZINC03862566 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.8502 4.8587 -5.9411 C 0 0 0 0 0 0 4.1454 5.1802 -4.6155 C 0 0 0 0 0 0 5.0665 4.9333 -3.4092 C 0 0 0 0 0 0 4.3422 5.2250 -2.0840 C 0 0 0 0 0 0 2.1700 4.6495 -3.0978 C 0 0 0 0 0 0 2.8545 4.3616 -4.4464 C 0 0 0 0 0 0 2.4800 4.5613 -0.6165 C 0 0 0 0 0 0 1.2452 3.6865 -0.4009 C 0 0 0 0 0 0 -0.0421 4.2692 -0.5389 C 0 0 0 0 0 0 -1.2101 3.5281 -0.2707 C 0 0 0 0 0 0 -1.1040 2.1897 0.1382 C 0 0 0 0 0 0 0.1682 1.6150 0.2489 C 0 0 0 0 0 0 1.3765 2.3141 -0.0248 C 0 0 0 0 0 0 2.4308 1.3407 0.1671 C 0 0 0 0 0 0 1.8012 0.1785 0.5573 C 0 0 0 0 0 0 0.4463 0.3197 0.6161 O 0 0 0 0 0 0 3.8660 1.4314 -0.0511 C 0 0 0 0 0 0 4.3213 2.1511 -0.9436 O 0 0 0 0 0 0 4.7616 0.6307 0.8276 C 0 0 0 0 0 0 5.9559 0.0967 0.2926 C 0 0 0 0 0 0 6.8282 -0.6553 1.1038 C 0 0 0 0 0 0 6.5183 -0.8717 2.4595 C 0 0 0 0 0 0 5.3392 -0.3319 3.0062 C 0 0 0 0 0 0 4.4658 0.4201 2.1960 C 0 0 0 0 0 0 -0.1603 5.5628 -0.9524 O 0 0 0 0 0 0 5.1487 3.8110 -5.9980 H 0 0 0 0 0 0 4.2014 5.0626 -6.7943 H 0 0 0 0 0 0 5.7489 5.4640 -6.0688 H 0 0 0 0 0 0 3.8800 6.2394 -4.6346 H 0 0 0 0 0 0 5.9558 5.5618 -3.4858 H 0 0 0 0 0 0 5.4249 3.9019 -3.4152 H 0 0 0 0 0 0 4.1005 6.2875 -2.0155 H 0 0 0 0 0 0 5.0146 5.0002 -1.2540 H 0 0 0 0 0 0 1.2925 4.0074 -3.0168 H 0 0 0 0 0 0 1.8064 5.6785 -3.0697 H 0 0 0 0 0 0 2.1631 4.5865 -5.2608 H 0 0 0 0 0 0 3.0766 3.2957 -4.5266 H 0 0 0 0 0 0 2.2405 5.6108 -0.4393 H 0 0 0 0 0 0 3.2099 4.3105 0.1541 H 0 0 0 0 0 0 -2.1931 3.9698 -0.3705 H 0 0 0 0 0 0 -1.9833 1.6003 0.3570 H 0 0 0 0 0 0 2.1683 -0.8117 0.7997 H 0 0 0 0 0 0 6.2088 0.2561 -0.7466 H 0 0 0 0 0 0 7.7374 -1.0667 0.6878 H 0 0 0 0 0 0 7.1887 -1.4483 3.0818 H 0 0 0 0 0 0 5.1089 -0.4932 4.0503 H 0 0 0 0 0 0 3.5732 0.8368 2.6409 H 0 0 0 0 0 0 -1.0442 5.9080 -0.9004 H 0 0 0 0 0 0 3.1010 4.4170 -1.9594 N 0 3 0 0 0 0 3.4105 3.4501 -1.9993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 49 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 49 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862566 > 24.3461 > 8.52171e-05 > 1 > ZINC03862566-2149 $$$$ ZINC03862581 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.1093 -5.4733 0.0664 C 0 0 0 0 0 0 4.8664 -4.6016 0.0406 C 0 0 0 0 0 0 4.8592 -3.3813 0.7450 C 0 0 0 0 0 0 3.7142 -2.5619 0.7370 C 0 0 0 0 0 0 2.5523 -2.9410 0.0286 C 0 0 0 0 0 0 2.5713 -4.1684 -0.6712 C 0 0 0 0 0 0 3.7122 -4.9989 -0.6726 C 0 0 0 0 0 0 3.6769 -6.3103 -1.4374 C 0 0 0 0 0 0 1.3564 -2.0722 0.0087 C 0 0 0 0 0 0 1.4522 -0.6710 -0.0181 C 0 0 0 0 0 0 0.2757 0.1078 -0.0505 C 0 0 0 0 0 0 -0.9804 -0.5596 -0.0447 C 0 0 0 0 0 0 -2.2248 0.1244 -0.0585 C 0 0 0 0 0 0 -3.4379 -0.5882 -0.0457 C 0 0 0 0 0 0 -3.4263 -1.9918 -0.0162 C 0 0 0 0 0 0 -2.1972 -2.6734 0.0019 C 0 0 0 0 0 0 -0.9719 -1.9813 -0.0114 C 0 0 0 0 0 0 0.1668 -2.6963 0.0147 N 0 0 0 0 0 0 0.4163 1.6003 -0.1100 C 0 0 0 0 0 0 -0.2431 2.3130 -0.8638 O 0 0 0 0 0 0 1.3243 2.1142 0.7290 N 0 0 0 0 0 0 1.5603 3.5449 0.8867 C 0 0 0 0 0 0 2.2270 4.1639 -0.3672 C 0 0 0 0 0 0 3.4393 6.1438 -1.1905 C 0 0 0 0 0 0 1.1058 6.3702 -0.4714 C 0 0 0 0 0 0 5.8835 -6.4459 0.5042 H 0 0 0 0 0 0 6.4892 -5.6281 -0.9437 H 0 0 0 0 0 0 6.9051 -5.0187 0.6567 H 0 0 0 0 0 0 5.7314 -3.0714 1.3022 H 0 0 0 0 0 0 3.7262 -1.6404 1.2973 H 0 0 0 0 0 0 1.6866 -4.4710 -1.2135 H 0 0 0 0 0 0 3.8432 -7.1503 -0.7627 H 0 0 0 0 0 0 2.7138 -6.4617 -1.9256 H 0 0 0 0 0 0 4.4478 -6.3255 -2.2080 H 0 0 0 0 0 0 2.4296 -0.2163 -0.0665 H 0 0 0 0 0 0 -2.2832 1.2011 -0.0839 H 0 0 0 0 0 0 -4.3815 -0.0586 -0.0615 H 0 0 0 0 0 0 -4.3549 -2.5455 -0.0073 H 0 0 0 0 0 0 -2.1806 -3.7524 0.0269 H 0 0 0 0 0 0 1.7773 1.4527 1.3454 H 0 0 0 0 0 0 0.6009 4.0167 1.1052 H 0 0 0 0 0 0 2.1870 3.6934 1.7670 H 0 0 0 0 0 0 3.2075 3.6987 -0.4865 H 0 0 0 0 0 0 1.6747 3.9279 -1.2788 H 0 0 0 0 0 0 3.1851 5.9477 -2.2341 H 0 0 0 0 0 0 3.5774 7.2203 -1.0752 H 0 0 0 0 0 0 4.4010 5.6711 -0.9836 H 0 0 0 0 0 0 0.3567 6.0875 0.2685 H 0 0 0 0 0 0 1.2533 7.4476 -0.3779 H 0 0 0 0 0 0 0.6858 6.1766 -1.4605 H 0 0 0 0 0 0 2.3850 5.6399 -0.2760 N 0 3 0 0 0 0 2.7050 5.8465 0.6610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 51 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03862581 > -14.0116 > 6.25427e-05 > 1 > ZINC03862581-2150 $$$$ ZINC03862583 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -5.3890 0.8803 1.7427 C 0 0 0 0 0 0 -4.8329 -0.4892 1.4027 C 0 0 0 0 0 0 -5.5921 -1.6332 1.7274 C 0 0 0 0 0 0 -5.1065 -2.9201 1.4310 C 0 0 0 0 0 0 -3.8581 -3.0718 0.8012 C 0 0 0 0 0 0 -3.0958 -1.9360 0.4709 C 0 0 0 0 0 0 -3.5690 -0.6401 0.7822 C 0 0 0 0 0 0 -2.8186 0.5028 0.3925 N 0 0 0 0 0 0 -1.5655 0.8554 0.7875 C 0 0 0 0 0 0 -0.7102 0.0906 2.0144 S 0 0 0 0 0 0 -1.0163 1.7957 -0.0593 N 0 0 0 0 0 0 0.4522 1.9550 -0.1697 C 0 0 0 0 0 0 1.1240 0.7778 -0.9193 C 0 0 0 0 0 0 3.1254 0.4101 0.4870 C 0 0 0 0 0 0 3.2532 0.0689 -1.9392 C 0 0 0 0 0 0 -1.7762 2.8934 -0.7151 C 0 0 1 0 0 0 -1.1290 3.7699 -0.7622 H 0 0 0 0 0 0 -2.0788 2.5078 -2.1771 C 0 0 0 0 0 0 -2.9852 3.4304 0.0585 C 0 0 0 0 0 0 -4.2671 3.5428 -0.5179 C 0 0 0 0 0 0 -5.3116 4.0858 0.2529 C 0 0 0 0 0 0 -5.1523 4.4754 1.5296 N 0 0 0 0 0 0 -3.9317 4.3713 2.0836 C 0 0 0 0 0 0 -2.8222 3.8557 1.3903 C 0 0 0 0 0 0 -5.7677 1.3646 0.8441 H 0 0 0 0 0 0 -6.2105 0.8089 2.4561 H 0 0 0 0 0 0 -4.6233 1.5126 2.1916 H 0 0 0 0 0 0 -6.5544 -1.5310 2.2090 H 0 0 0 0 0 0 -5.6941 -3.7909 1.6862 H 0 0 0 0 0 0 -3.4885 -4.0606 0.5711 H 0 0 0 0 0 0 -2.1436 -2.0706 -0.0192 H 0 0 0 0 0 0 -3.3112 1.1669 -0.1858 H 0 0 0 0 0 0 0.8676 2.0953 0.8284 H 0 0 0 0 0 0 0.7011 2.8763 -0.6969 H 0 0 0 0 0 0 0.7847 -0.1939 -0.5570 H 0 0 0 0 0 0 0.8093 0.8261 -1.9634 H 0 0 0 0 0 0 2.8586 -0.6253 0.7082 H 0 0 0 0 0 0 4.2131 0.4898 0.5258 H 0 0 0 0 0 0 2.7321 1.0304 1.2929 H 0 0 0 0 0 0 2.9386 0.4416 -2.9155 H 0 0 0 0 0 0 4.3398 0.1604 -1.8930 H 0 0 0 0 0 0 3.0028 -0.9925 -1.8861 H 0 0 0 0 0 0 -2.7951 1.6882 -2.2448 H 0 0 0 0 0 0 -2.4886 3.3555 -2.7285 H 0 0 0 0 0 0 -1.1768 2.1999 -2.7046 H 0 0 0 0 0 0 -4.4814 3.2547 -1.5360 H 0 0 0 0 0 0 -6.3027 4.1929 -0.1629 H 0 0 0 0 0 0 -3.8360 4.7031 3.1070 H 0 0 0 0 0 0 -1.8655 3.8034 1.8894 H 0 0 0 0 0 0 2.6076 0.8293 -0.8415 N 0 3 0 0 0 0 2.8780 1.7954 -0.9710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862583 > 16_S_11_19_18_17 > -1.21304 > 7.98619e-05 > 1 > 16_S_11_19_18_17 > 16_S_11_19_18_17 > ZINC03862583-2151 $$$$ ZINC03862584 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.4666 1.9652 0.2481 C 0 0 0 0 0 0 0.6050 0.9361 -0.0657 C 0 0 0 0 0 0 1.9298 1.3639 -0.2953 C 0 0 0 0 0 0 2.9435 0.4267 -0.5723 C 0 0 0 0 0 0 2.6409 -0.9470 -0.6162 C 0 0 0 0 0 0 1.3223 -1.3834 -0.3914 C 0 0 0 0 0 0 0.3003 -0.4451 -0.1348 C 0 0 0 0 0 0 -1.0061 -0.9205 0.1307 N 0 0 0 0 0 0 -1.9925 -1.1587 -0.7722 C 0 0 0 0 0 0 -1.9574 -0.6396 -2.3679 S 0 0 0 0 0 0 -3.0891 -1.7407 -0.1730 N 0 0 0 0 0 0 -4.4386 -1.6133 -0.7595 C 0 0 0 0 0 0 -4.7502 -2.7169 -1.8013 C 0 0 0 0 0 0 -6.0682 -3.2614 -3.8099 C 0 0 0 0 0 0 -7.2265 -2.4974 -1.7811 C 0 0 0 0 0 0 -3.0213 -2.7214 0.9421 C 0 0 2 0 0 0 -3.8383 -3.4309 0.8077 H 0 0 0 0 0 0 -3.2998 -2.0088 2.2812 C 0 0 0 0 0 0 -1.7700 -3.6067 0.9521 C 0 0 0 0 0 0 -0.8523 -3.6130 2.0225 C 0 0 0 0 0 0 0.2927 -4.4250 1.9291 C 0 0 0 0 0 0 0.5593 -5.1909 0.8563 N 0 0 0 0 0 0 -0.3165 -5.1942 -0.1624 C 0 0 0 0 0 0 -1.4908 -4.4199 -0.1629 C 0 0 0 0 0 0 -1.0065 1.6955 1.1556 H 0 0 0 0 0 0 -0.0339 2.9546 0.3991 H 0 0 0 0 0 0 -1.1780 2.0322 -0.5750 H 0 0 0 0 0 0 2.1798 2.4147 -0.2577 H 0 0 0 0 0 0 3.9563 0.7622 -0.7460 H 0 0 0 0 0 0 3.4213 -1.6661 -0.8205 H 0 0 0 0 0 0 1.1045 -2.4417 -0.4212 H 0 0 0 0 0 0 -1.1460 -1.2905 1.0579 H 0 0 0 0 0 0 -5.1677 -1.6477 0.0506 H 0 0 0 0 0 0 -4.5548 -0.6204 -1.1983 H 0 0 0 0 0 0 -3.9162 -2.8156 -2.4969 H 0 0 0 0 0 0 -4.8403 -3.6893 -1.3137 H 0 0 0 0 0 0 -6.1456 -4.3225 -3.5657 H 0 0 0 0 0 0 -6.9395 -2.9884 -4.4077 H 0 0 0 0 0 0 -5.1887 -3.1238 -4.4419 H 0 0 0 0 0 0 -7.2127 -1.7845 -0.9560 H 0 0 0 0 0 0 -8.0973 -2.2566 -2.3934 H 0 0 0 0 0 0 -7.3764 -3.4951 -1.3646 H 0 0 0 0 0 0 -2.5178 -1.2946 2.5404 H 0 0 0 0 0 0 -4.2407 -1.4592 2.2543 H 0 0 0 0 0 0 -3.3771 -2.7279 3.0982 H 0 0 0 0 0 0 -0.9883 -3.0243 2.9174 H 0 0 0 0 0 0 1.0152 -4.4512 2.7315 H 0 0 0 0 0 0 -0.0718 -5.8226 -1.0061 H 0 0 0 0 0 0 -2.1455 -4.4569 -1.0189 H 0 0 0 0 0 0 -5.9804 -2.4299 -2.5844 N 0 3 0 0 0 0 -5.8869 -1.4759 -2.9119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862584 > 16_R_11_19_18_17 > -1.39368 > 6.98594e-05 > 1 > 16_R_11_19_18_17 > 16_R_11_19_18_17 > ZINC03862584-2152 $$$$ ZINC03862585 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.0277 -2.3693 -1.7357 C 0 0 0 0 0 0 0.4282 -0.9729 -1.3638 C 0 0 0 0 0 0 0.2872 -0.5111 -0.0402 C 0 0 0 0 0 0 0.7194 0.7828 0.3082 C 0 0 0 0 0 0 1.3158 1.6206 -0.6632 C 0 0 0 0 0 0 1.4358 1.1609 -1.9914 C 0 0 0 0 0 0 1.0021 -0.1328 -2.3385 C 0 0 0 0 0 0 1.7209 2.9532 -0.3819 N 0 0 0 0 0 0 2.4340 3.4366 0.6679 C 0 0 0 0 0 0 3.1786 2.5640 1.8806 S 0 0 0 0 0 0 2.5272 4.7888 0.5367 N 0 0 0 0 0 0 1.3372 5.6095 0.8336 C 0 0 0 0 0 0 0.9319 5.5431 2.3310 C 0 0 0 0 0 0 -1.4294 6.2832 2.1577 C 0 0 0 0 0 0 -0.1133 6.7980 4.1707 C 0 0 0 0 0 0 3.8433 5.4709 0.5287 C 0 0 1 0 0 0 4.6341 4.7261 0.6432 H 0 0 0 0 0 0 4.0907 6.1130 -0.8480 C 0 0 0 0 0 0 4.0285 6.4418 1.6944 C 0 0 0 0 0 0 4.4776 5.9673 2.9398 C 0 0 0 0 0 0 4.5574 6.8566 4.0246 C 0 0 0 0 0 0 4.1829 8.1467 3.9345 N 0 0 0 0 0 0 3.8169 8.6236 2.7323 C 0 0 0 0 0 0 3.6894 7.8080 1.5945 C 0 0 0 0 0 0 -0.8644 -2.6871 -1.1128 H 0 0 0 0 0 0 -0.3501 -2.4118 -2.7765 H 0 0 0 0 0 0 0.7884 -3.0798 -1.6010 H 0 0 0 0 0 0 -0.1509 -1.1495 0.7139 H 0 0 0 0 0 0 0.5906 1.1132 1.3280 H 0 0 0 0 0 0 1.8734 1.7860 -2.7563 H 0 0 0 0 0 0 1.1149 -0.4800 -3.3561 H 0 0 0 0 0 0 1.5698 3.6081 -1.1325 H 0 0 0 0 0 0 1.5317 6.6391 0.5349 H 0 0 0 0 0 0 0.5113 5.2747 0.2046 H 0 0 0 0 0 0 0.5599 4.5491 2.5884 H 0 0 0 0 0 0 1.8124 5.6920 2.9539 H 0 0 0 0 0 0 -1.8260 5.3424 2.5441 H 0 0 0 0 0 0 -2.1302 7.0761 2.4248 H 0 0 0 0 0 0 -1.4150 6.2216 1.0691 H 0 0 0 0 0 0 0.8661 7.1085 4.5411 H 0 0 0 0 0 0 -0.8194 7.5900 4.4261 H 0 0 0 0 0 0 -0.4072 5.8962 4.7109 H 0 0 0 0 0 0 5.0705 6.5920 -0.8799 H 0 0 0 0 0 0 4.0771 5.3601 -1.6366 H 0 0 0 0 0 0 3.3442 6.8641 -1.1030 H 0 0 0 0 0 0 4.7658 4.9334 3.0757 H 0 0 0 0 0 0 4.8877 6.5144 4.9944 H 0 0 0 0 0 0 3.5677 9.6735 2.6861 H 0 0 0 0 0 0 3.3661 8.2514 0.6649 H 0 0 0 0 0 0 -0.0795 6.5636 2.7057 N 0 3 0 0 0 0 0.2353 7.4371 2.3035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862585 > 16_S_11_19_18_17 > 9.421 > 9.98863e-05 > 1 > 16_S_11_19_18_17 > 16_S_11_19_18_17 > ZINC03862585-2153 $$$$ ZINC03862586 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 2.0219 3.6938 -0.8222 C 0 0 0 0 0 0 1.8528 2.2034 -0.6088 C 0 0 0 0 0 0 0.6125 1.5872 -0.8722 C 0 0 0 0 0 0 0.4539 0.2025 -0.6730 C 0 0 0 0 0 0 1.5425 -0.5774 -0.2229 C 0 0 0 0 0 0 2.7754 0.0445 0.0630 C 0 0 0 0 0 0 2.9320 1.4292 -0.1367 C 0 0 0 0 0 0 1.4081 -1.9637 0.0420 N 0 0 0 0 0 0 1.1242 -2.9720 -0.8255 C 0 0 0 0 0 0 0.6954 -2.7554 -2.4347 S 0 0 0 0 0 0 1.1189 -4.1982 -0.1914 N 0 0 0 0 0 0 0.4149 -5.3598 -0.7737 C 0 0 0 0 0 0 1.2980 -6.1634 -1.7603 C 0 0 0 0 0 0 1.2644 -7.6426 -3.7299 C 0 0 0 0 0 0 -0.0112 -8.2767 -1.7269 C 0 0 0 0 0 0 1.9327 -4.5542 1.0019 C 0 0 2 0 0 0 2.1844 -5.6124 0.9233 H 0 0 0 0 0 0 1.0697 -4.4190 2.2733 C 0 0 0 0 0 0 3.3002 -3.8672 1.0973 C 0 0 0 0 0 0 3.6894 -3.1065 2.2189 C 0 0 0 0 0 0 4.9513 -2.4849 2.2138 C 0 0 0 0 0 0 5.7991 -2.5642 1.1734 N 0 0 0 0 0 0 5.4347 -3.2899 0.1030 C 0 0 0 0 0 0 4.2003 -3.9594 0.0184 C 0 0 0 0 0 0 1.3801 4.0478 -1.6296 H 0 0 0 0 0 0 1.7613 4.2370 0.0865 H 0 0 0 0 0 0 3.0524 3.9367 -1.0835 H 0 0 0 0 0 0 -0.2229 2.1748 -1.2254 H 0 0 0 0 0 0 -0.5058 -0.2522 -0.8715 H 0 0 0 0 0 0 3.6146 -0.5321 0.4253 H 0 0 0 0 0 0 3.8843 1.8945 0.0753 H 0 0 0 0 0 0 1.7590 -2.2533 0.9424 H 0 0 0 0 0 0 0.0845 -6.0052 0.0406 H 0 0 0 0 0 0 -0.5071 -5.0293 -1.2556 H 0 0 0 0 0 0 1.7860 -5.4825 -2.4585 H 0 0 0 0 0 0 2.1076 -6.6650 -1.2269 H 0 0 0 0 0 0 2.1680 -8.1806 -3.4373 H 0 0 0 0 0 0 0.6508 -8.3157 -4.3312 H 0 0 0 0 0 0 1.5595 -6.8133 -4.3757 H 0 0 0 0 0 0 -0.6719 -7.9212 -0.9355 H 0 0 0 0 0 0 -0.5946 -8.9646 -2.3415 H 0 0 0 0 0 0 0.7970 -8.8456 -1.2638 H 0 0 0 0 0 0 1.5908 -4.8153 3.1461 H 0 0 0 0 0 0 0.8080 -3.3814 2.4840 H 0 0 0 0 0 0 0.1359 -4.9744 2.1863 H 0 0 0 0 0 0 3.0663 -2.9851 3.0926 H 0 0 0 0 0 0 5.2790 -1.8981 3.0593 H 0 0 0 0 0 0 6.1418 -3.3349 -0.7122 H 0 0 0 0 0 0 3.9649 -4.5173 -0.8740 H 0 0 0 0 0 0 0.5174 -7.1562 -2.5440 N 0 3 0 0 0 0 -0.2806 -6.6542 -2.9148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862586 > 16_R_11_19_18_17 > -0.453629 > 9.97118e-05 > 1 > 16_R_11_19_18_17 > 16_R_11_19_18_17 > ZINC03862586-2154 $$$$ ZINC03862587 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -11.7139 -0.0731 7.7204 C 0 0 0 0 0 0 -10.3326 -0.3898 7.1450 C 0 0 0 0 0 0 -10.4982 -1.2789 6.0495 O 0 0 0 0 0 0 -9.3782 -1.7104 5.3757 C 0 0 0 0 0 0 -9.5858 -2.6054 4.3100 C 0 0 0 0 0 0 -8.5032 -3.1023 3.5613 C 0 0 0 0 0 0 -7.1842 -2.7027 3.8602 C 0 0 0 0 0 0 -6.9671 -1.8121 4.9394 C 0 0 0 0 0 0 -8.0541 -1.3183 5.6870 C 0 0 0 0 0 0 -6.1423 -3.2600 3.0679 N 0 0 0 0 0 0 -4.8907 -2.8056 2.8934 C 0 0 0 0 0 0 -4.4115 -1.7946 3.4099 O 0 0 0 0 0 0 -3.9654 -3.5846 1.9626 C 0 0 0 0 0 0 -1.4771 -3.5562 2.2503 C 0 0 0 0 0 0 -0.2409 -2.6300 2.3099 C 0 0 0 0 0 0 -0.0747 -1.7951 1.1110 N 0 0 0 0 0 0 -1.3020 -1.1151 0.6731 C 0 0 0 0 0 0 -2.5300 -2.0507 0.6089 C 0 0 0 0 0 0 1.1546 -1.4164 0.6612 C 0 0 0 0 0 0 1.4036 -1.0232 -0.6770 C 0 0 0 0 0 0 2.7050 -0.6393 -1.0692 C 0 0 0 0 0 0 3.7416 -0.6507 -0.1180 C 0 0 0 0 0 0 3.4563 -1.0459 1.2003 C 0 0 0 0 0 0 -12.3526 0.3940 6.9704 H 0 0 0 0 0 0 -12.2115 -0.9802 8.0644 H 0 0 0 0 0 0 -11.6388 0.6088 8.5676 H 0 0 0 0 0 0 -9.7105 -0.8464 7.9164 H 0 0 0 0 0 0 -9.8518 0.5334 6.8178 H 0 0 0 0 0 0 -10.5939 -2.9131 4.0700 H 0 0 0 0 0 0 -8.7117 -3.7888 2.7538 H 0 0 0 0 0 0 -5.9778 -1.4946 5.2293 H 0 0 0 0 0 0 -7.8475 -0.6403 6.5012 H 0 0 0 0 0 0 -6.4251 -4.0747 2.5421 H 0 0 0 0 0 0 -4.4344 -3.7198 0.9861 H 0 0 0 0 0 0 -3.8018 -4.5764 2.3886 H 0 0 0 0 0 0 -1.3070 -4.3581 1.5287 H 0 0 0 0 0 0 -1.6181 -4.0350 3.2217 H 0 0 0 0 0 0 0.6449 -3.2502 2.4619 H 0 0 0 0 0 0 -0.3083 -1.9731 3.1794 H 0 0 0 0 0 0 -1.4994 -0.3020 1.3748 H 0 0 0 0 0 0 -1.1721 -0.6332 -0.2958 H 0 0 0 0 0 0 -2.4239 -2.7498 -0.2232 H 0 0 0 0 0 0 -3.4267 -1.4598 0.4091 H 0 0 0 0 0 0 0.6329 -1.0208 -1.4342 H 0 0 0 0 0 0 2.9112 -0.3407 -2.0891 H 0 0 0 0 0 0 4.7482 -0.3571 -0.3977 H 0 0 0 0 0 0 4.2024 -1.0736 1.9886 H 0 0 0 0 0 0 -2.7007 -2.8102 1.8715 N 0 3 0 0 0 0 -2.8958 -2.1226 2.6051 H 0 0 0 0 0 0 2.1936 -1.4095 1.5318 N 0 3 0 0 0 0 2.0481 -1.6672 2.5097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 50 2 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03862587 > 84.8584 > 8.88084e-05 > 1 > ZINC03862587-2155 $$$$ ZINC03862604 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.8366 14.2207 -7.8691 C 0 0 0 0 0 0 -1.5136 14.8437 -6.8031 C 0 0 0 0 0 0 -1.1909 14.5120 -5.4725 C 0 0 0 0 0 0 -0.1935 13.5508 -5.2031 C 0 0 0 0 0 0 0.4882 12.9351 -6.2744 C 0 0 0 0 0 0 0.1657 13.2677 -7.6049 C 0 0 0 0 0 0 0.1675 13.2048 -3.7720 C 0 0 0 0 0 0 0.3956 11.8101 -3.6145 O 0 0 0 0 0 0 0.6980 11.4387 -2.2841 C 0 0 0 0 0 0 0.8908 9.9187 -2.3398 C 0 0 1 0 0 0 1.6478 9.6798 -3.0900 H 0 0 0 0 0 0 1.2416 9.2695 -0.9888 C 0 0 0 0 0 0 1.8504 6.9437 -1.6694 C 0 0 0 0 0 0 1.2978 5.5140 -1.8597 C 0 0 0 0 0 0 0.7040 4.9539 -0.6378 N 0 0 0 0 0 0 -0.2311 5.8573 0.0465 C 0 0 0 0 0 0 0.3223 7.2887 0.2295 C 0 0 0 0 0 0 0.7516 3.6220 -0.3570 C 0 0 0 0 0 0 0.6277 3.1016 0.9548 C 0 0 0 0 0 0 0.6834 1.7066 1.1683 C 0 0 0 0 0 0 0.8595 0.8484 0.0673 C 0 0 0 0 0 0 0.9775 1.4015 -1.2195 C 0 0 0 0 0 0 -0.3473 9.3554 -2.7399 O 0 0 0 0 0 0 -1.0821 14.4801 -8.8896 H 0 0 0 0 0 0 -2.2774 15.5808 -7.0080 H 0 0 0 0 0 0 -1.7128 15.0031 -4.6638 H 0 0 0 0 0 0 1.2636 12.2099 -6.0784 H 0 0 0 0 0 0 0.6896 12.7983 -8.4254 H 0 0 0 0 0 0 -0.6372 13.5264 -3.1083 H 0 0 0 0 0 0 1.0616 13.7662 -3.4961 H 0 0 0 0 0 0 -0.1095 11.7188 -1.6046 H 0 0 0 0 0 0 1.6112 11.9348 -1.9501 H 0 0 0 0 0 0 0.6698 9.7751 -0.2077 H 0 0 0 0 0 0 2.2955 9.4006 -0.7359 H 0 0 0 0 0 0 2.7454 6.9139 -1.0443 H 0 0 0 0 0 0 2.1614 7.3416 -2.6372 H 0 0 0 0 0 0 2.1114 4.8756 -2.2102 H 0 0 0 0 0 0 0.5408 5.5074 -2.6463 H 0 0 0 0 0 0 -1.1478 5.8944 -0.5455 H 0 0 0 0 0 0 -0.5320 5.4655 1.0180 H 0 0 0 0 0 0 1.1185 7.2895 0.9769 H 0 0 0 0 0 0 -0.4706 7.9322 0.6167 H 0 0 0 0 0 0 0.5096 3.7367 1.8207 H 0 0 0 0 0 0 0.5949 1.2949 2.1654 H 0 0 0 0 0 0 0.9027 -0.2265 0.2089 H 0 0 0 0 0 0 1.1090 0.8033 -2.1159 H 0 0 0 0 0 0 -0.6814 9.9389 -3.4256 H 0 0 0 0 0 0 0.8453 7.8387 -1.0451 N 0 3 0 0 0 0 0.0644 7.9344 -1.7003 H 0 0 0 0 0 0 0.9216 2.7462 -1.3774 N 0 3 0 0 0 0 0.9941 3.0860 -2.3383 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 50 2 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03862604 > 10_R_23_9_12_11 > 106.02 > 7.89202e-05 > 1 > 10_R_23_9_12_11 > 10_R_23_9_12_11 > ZINC03862604-2156 $$$$ ZINC03862605 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.0483 14.3688 -7.3838 C 0 0 0 0 0 0 -2.7440 13.5638 -6.4615 C 0 0 0 0 0 0 -2.1320 13.1939 -5.2476 C 0 0 0 0 0 0 -0.8204 13.6235 -4.9535 C 0 0 0 0 0 0 -0.1305 14.4376 -5.8768 C 0 0 0 0 0 0 -0.7425 14.8067 -7.0908 C 0 0 0 0 0 0 -0.1702 13.2394 -3.6390 C 0 0 0 0 0 0 -0.4537 11.8900 -3.2915 O 0 0 0 0 0 0 0.1672 11.4789 -2.0895 C 0 0 0 0 0 0 -0.2543 10.0151 -1.9158 C 0 0 2 0 0 0 -1.3443 9.9495 -1.9420 H 0 0 0 0 0 0 0.2998 9.3370 -0.6497 C 0 0 0 0 0 0 1.4680 7.1606 -0.2660 C 0 0 0 0 0 0 1.5167 5.6762 -0.6923 C 0 0 0 0 0 0 0.2365 4.9763 -0.5163 N 0 0 0 0 0 0 -0.9250 5.7028 -1.0470 C 0 0 0 0 0 0 -0.9694 7.1841 -0.6102 C 0 0 0 0 0 0 0.1750 3.6520 -0.2039 C 0 0 0 0 0 0 -0.9507 3.0525 0.4129 C 0 0 0 0 0 0 -0.9430 1.6705 0.7038 C 0 0 0 0 0 0 0.1891 0.9037 0.3721 C 0 0 0 0 0 0 1.2866 1.5334 -0.2400 C 0 0 0 0 0 0 0.2765 9.2945 -3.0155 O 0 0 0 0 0 0 -2.5184 14.6570 -8.3139 H 0 0 0 0 0 0 -3.7495 13.2371 -6.6856 H 0 0 0 0 0 0 -2.6739 12.5836 -4.5408 H 0 0 0 0 0 0 0.8691 14.7868 -5.6611 H 0 0 0 0 0 0 -0.2132 15.4310 -7.7970 H 0 0 0 0 0 0 -0.5366 13.9132 -2.8627 H 0 0 0 0 0 0 0.9091 13.3844 -3.7137 H 0 0 0 0 0 0 -0.1844 12.0869 -1.2539 H 0 0 0 0 0 0 1.2525 11.5819 -2.1524 H 0 0 0 0 0 0 -0.2681 9.6122 0.2412 H 0 0 0 0 0 0 1.3196 9.6934 -0.4895 H 0 0 0 0 0 0 1.3972 7.2336 0.8213 H 0 0 0 0 0 0 2.4040 7.6459 -0.5507 H 0 0 0 0 0 0 2.3001 5.1797 -0.1161 H 0 0 0 0 0 0 1.8103 5.5984 -1.7409 H 0 0 0 0 0 0 -0.8830 5.6453 -2.1366 H 0 0 0 0 0 0 -1.8627 5.2216 -0.7693 H 0 0 0 0 0 0 -1.1989 7.2506 0.4554 H 0 0 0 0 0 0 -1.7817 7.6902 -1.1354 H 0 0 0 0 0 0 -1.8262 3.6189 0.6951 H 0 0 0 0 0 0 -1.7939 1.1997 1.1791 H 0 0 0 0 0 0 0.2148 -0.1600 0.5848 H 0 0 0 0 0 0 2.1908 1.0068 -0.5297 H 0 0 0 0 0 0 0.1484 9.8645 -3.7777 H 0 0 0 0 0 0 0.3189 7.8694 -0.8799 N 0 3 0 0 0 0 0.4555 7.8876 -1.8944 H 0 0 0 0 0 0 1.2371 2.8628 -0.4977 N 0 3 0 0 0 0 2.0575 3.2583 -0.9608 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 50 2 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03862605 > 10_S_23_9_12_11 > 106.039 > 7.60207e-05 > 1 > 10_S_23_9_12_11 > 10_S_23_9_12_11 > ZINC03862605-2157 $$$$ ZINC03862611 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 10.0717 9.3282 0.1199 C 0 0 0 0 0 0 8.9647 10.0757 -0.3221 C 0 0 0 0 0 0 7.6670 9.5396 -0.2222 C 0 0 0 0 0 0 7.4686 8.2522 0.3204 C 0 0 0 0 0 0 8.5857 7.5011 0.7643 C 0 0 0 0 0 0 9.8834 8.0427 0.6603 C 0 0 0 0 0 0 8.4032 6.0997 1.3179 C 0 0 0 0 0 0 6.9585 5.8392 1.7627 C 0 0 0 0 0 0 6.0515 7.7061 0.4377 C 0 0 0 0 0 0 4.6496 5.6933 0.8320 C 0 0 0 0 0 0 4.6168 4.2616 0.2710 C 0 0 1 0 0 0 5.1148 3.5719 0.9555 H 0 0 0 0 0 0 3.1981 3.7518 -0.0153 C 0 0 0 0 0 0 3.3284 2.3726 -0.3144 O 0 0 0 0 0 0 2.1888 1.6573 -0.6118 C 0 0 0 0 0 0 0.8789 2.2173 -0.6458 C 0 0 0 0 0 0 -0.2426 1.4185 -0.9602 C 0 0 0 0 0 0 -0.0364 0.0582 -1.2390 C 0 0 0 0 0 0 1.2352 -0.4957 -1.2081 C 0 0 0 0 0 0 2.3618 0.2838 -0.8970 C 0 0 0 0 0 0 1.2080 -1.9634 -1.5380 C 0 0 0 0 0 0 -0.2521 -2.2133 -1.9865 C 0 0 0 0 0 0 -1.0799 -0.9659 -1.5938 C 0 0 0 0 0 0 5.3330 4.3063 -0.9499 O 0 0 0 0 0 0 11.0678 9.7418 0.0408 H 0 0 0 0 0 0 9.1145 11.0631 -0.7372 H 0 0 0 0 0 0 6.8291 10.1322 -0.5630 H 0 0 0 0 0 0 10.7455 7.4776 0.9879 H 0 0 0 0 0 0 8.6974 5.3873 0.5450 H 0 0 0 0 0 0 9.0849 5.9462 2.1566 H 0 0 0 0 0 0 6.7374 6.4014 2.6722 H 0 0 0 0 0 0 6.8469 4.7827 2.0093 H 0 0 0 0 0 0 5.5103 7.9300 -0.4836 H 0 0 0 0 0 0 5.5465 8.2359 1.2474 H 0 0 0 0 0 0 3.9542 6.3036 0.2520 H 0 0 0 0 0 0 4.3062 5.7303 1.8675 H 0 0 0 0 0 0 2.7404 4.3008 -0.8407 H 0 0 0 0 0 0 2.5720 3.8756 0.8704 H 0 0 0 0 0 0 0.6997 3.2595 -0.4353 H 0 0 0 0 0 0 -1.2363 1.8420 -0.9865 H 0 0 0 0 0 0 3.3446 -0.1636 -0.8767 H 0 0 0 0 0 0 1.9270 -2.2119 -2.3195 H 0 0 0 0 0 0 1.4508 -2.5394 -0.6443 H 0 0 0 0 0 0 -0.2647 -2.3023 -3.0736 H 0 0 0 0 0 0 -0.6662 -3.1402 -1.5884 H 0 0 0 0 0 0 -1.7037 -1.1637 -0.7214 H 0 0 0 0 0 0 -1.7183 -0.6217 -2.4084 H 0 0 0 0 0 0 5.1472 3.4919 -1.4145 H 0 0 0 0 0 0 6.0187 6.2447 0.6899 N 0 3 2 0 0 0 6.3304 5.7932 -0.1682 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 49 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862611 > 11_S_24_13_10_12 > 49_R_10_9_8_50 > 35.022 > 9.70791e-05 > 1 > 11_S_24_13_10_12 > 49_R_10_9_8_50 > 11_S_24_13_10_12 > 49_R_10_9_8_50 > ZINC03862611-2158 $$$$ ZINC03862612 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.6364 5.6728 -1.3877 C 0 0 0 0 0 0 -8.6963 5.8495 -2.4194 C 0 0 0 0 0 0 -7.6094 4.9634 -2.5419 C 0 0 0 0 0 0 -7.4562 3.8949 -1.6328 C 0 0 0 0 0 0 -8.4042 3.7198 -0.5942 C 0 0 0 0 0 0 -9.4901 4.6115 -0.4755 C 0 0 0 0 0 0 -8.2415 2.6020 0.4190 C 0 0 0 0 0 0 -7.3013 1.4981 -0.0824 C 0 0 0 0 0 0 -6.2845 2.9371 -1.8034 C 0 0 0 0 0 0 -4.9299 1.1316 -0.7546 C 0 0 0 0 0 0 -3.5914 1.8621 -0.5526 C 0 0 2 0 0 0 -3.3583 2.4799 -1.4223 H 0 0 0 0 0 0 -2.4156 0.9147 -0.2787 C 0 0 0 0 0 0 -1.2459 1.7131 -0.3341 O 0 0 0 0 0 0 -0.0277 1.1039 -0.1253 C 0 0 0 0 0 0 0.1353 -0.2837 0.1546 C 0 0 0 0 0 0 1.4192 -0.8359 0.3580 C 0 0 0 0 0 0 2.5326 0.0154 0.2773 C 0 0 0 0 0 0 2.3835 1.3675 0.0052 C 0 0 0 0 0 0 1.1141 1.9337 -0.1994 C 0 0 0 0 0 0 3.7109 2.0749 -0.0303 C 0 0 0 0 0 0 4.7435 0.9253 0.0567 C 0 0 0 0 0 0 3.9784 -0.3584 0.4595 C 0 0 0 0 0 0 -3.7713 2.6935 0.5792 O 0 0 0 0 0 0 -10.4698 6.3556 -1.2948 H 0 0 0 0 0 0 -8.8127 6.6669 -3.1179 H 0 0 0 0 0 0 -6.9011 5.1135 -3.3449 H 0 0 0 0 0 0 -10.2167 4.4942 0.3172 H 0 0 0 0 0 0 -7.8590 3.0356 1.3446 H 0 0 0 0 0 0 -9.2194 2.1787 0.6565 H 0 0 0 0 0 0 -7.7843 0.9190 -0.8719 H 0 0 0 0 0 0 -7.0995 0.8094 0.7396 H 0 0 0 0 0 0 -5.3905 3.5188 -2.0324 H 0 0 0 0 0 0 -6.4890 2.3049 -2.6693 H 0 0 0 0 0 0 -4.9676 0.6182 -1.7171 H 0 0 0 0 0 0 -5.0116 0.3582 0.0115 H 0 0 0 0 0 0 -2.3692 0.1454 -1.0518 H 0 0 0 0 0 0 -2.5218 0.4235 0.6907 H 0 0 0 0 0 0 -0.7069 -0.9538 0.2211 H 0 0 0 0 0 0 1.5441 -1.8878 0.5711 H 0 0 0 0 0 0 1.0160 2.9884 -0.4104 H 0 0 0 0 0 0 3.8268 2.6644 -0.9406 H 0 0 0 0 0 0 3.7885 2.7414 0.8294 H 0 0 0 0 0 0 5.1679 0.7718 -0.9363 H 0 0 0 0 0 0 5.5753 1.1510 0.7248 H 0 0 0 0 0 0 4.1568 -0.6137 1.5047 H 0 0 0 0 0 0 4.2524 -1.2131 -0.1601 H 0 0 0 0 0 0 -2.9053 2.9989 0.8444 H 0 0 0 0 0 0 -6.0480 2.0954 -0.6030 N 0 3 2 0 0 0 -5.6855 2.7177 0.1167 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 49 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862612 > 11_R_24_13_10_12 > 49_R_10_9_8_50 > 35.0838 > 7.29053e-05 > 1 > 11_R_24_13_10_12 > 49_R_10_9_8_50 > 11_R_24_13_10_12 > 49_R_10_9_8_50 > ZINC03862612-2159 $$$$ ZINC03862614 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.9483 -1.6613 -5.8645 C 0 0 0 0 0 0 -2.4323 -0.5010 -5.2579 C 0 0 0 0 0 0 -1.8066 -0.5816 -3.9991 C 0 0 0 0 0 0 -1.7035 -1.8201 -3.3326 C 0 0 0 0 0 0 -2.2050 -2.9860 -3.9561 C 0 0 0 0 0 0 -2.8288 -2.9043 -5.2156 C 0 0 0 0 0 0 -1.1285 -1.8415 -2.1110 N 0 0 0 0 0 0 -1.1059 -2.9091 -1.2079 C 0 0 0 0 0 0 0.2376 -3.3962 -0.8446 C 0 0 0 0 0 0 1.4323 -2.8962 -1.4184 C 0 0 0 0 0 0 2.6819 -3.4103 -1.0217 C 0 0 0 0 0 0 2.7499 -4.4298 -0.0551 C 0 0 0 0 0 0 1.5664 -4.9401 0.5088 C 0 0 0 0 0 0 0.3131 -4.4306 0.1152 C 0 0 0 0 0 0 -0.8181 -4.9712 0.6789 O 0 0 0 0 0 0 -2.0805 -4.5760 0.3598 C 0 0 0 0 0 0 -3.0596 -5.0999 0.8849 O 0 0 0 0 0 0 -2.2079 -3.4609 -0.6324 C 0 0 0 0 0 0 -3.6471 -3.0059 -0.9101 C 0 0 0 0 0 0 -4.9203 -1.0446 -1.7296 C 0 0 0 0 0 0 -4.8930 0.4871 -1.8751 C 0 0 0 0 0 0 -4.8203 1.1747 -0.5042 C 0 0 0 0 0 0 -3.6312 0.6324 0.3018 C 0 0 0 0 0 0 -3.6880 -0.9012 0.4099 C 0 0 0 0 0 0 -3.4173 -1.6012 -6.8378 H 0 0 0 0 0 0 -2.5068 0.4499 -5.7676 H 0 0 0 0 0 0 -1.4120 0.3225 -3.5564 H 0 0 0 0 0 0 -2.1028 -3.9576 -3.4938 H 0 0 0 0 0 0 -3.2022 -3.7989 -5.6951 H 0 0 0 0 0 0 -0.2796 -1.2831 -2.0966 H 0 0 0 0 0 0 1.4208 -2.1270 -2.1751 H 0 0 0 0 0 0 3.5921 -3.0276 -1.4630 H 0 0 0 0 0 0 3.7088 -4.8272 0.2480 H 0 0 0 0 0 0 1.6211 -5.7310 1.2437 H 0 0 0 0 0 0 -4.3679 -3.3879 -0.1853 H 0 0 0 0 0 0 -3.9406 -3.4349 -1.8681 H 0 0 0 0 0 0 -4.9082 -1.4963 -2.7235 H 0 0 0 0 0 0 -5.8488 -1.3609 -1.2501 H 0 0 0 0 0 0 -4.0402 0.7895 -2.4851 H 0 0 0 0 0 0 -5.7813 0.8254 -2.4119 H 0 0 0 0 0 0 -5.7488 1.0074 0.0452 H 0 0 0 0 0 0 -4.7308 2.2555 -0.6284 H 0 0 0 0 0 0 -3.6281 1.0759 1.2993 H 0 0 0 0 0 0 -2.6952 0.9396 -0.1681 H 0 0 0 0 0 0 -4.5547 -1.2028 1.0016 H 0 0 0 0 0 0 -2.8060 -1.2553 0.9463 H 0 0 0 0 0 0 -3.7573 -1.5266 -0.9385 N 0 3 0 0 0 0 -2.9215 -1.2402 -1.4410 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 18 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03862614 > 56.5838 > 0.000115224 > 1 > ZINC03862614-2160 $$$$ ZINC03862624 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.8341 15.1928 -0.4828 C 0 0 0 0 0 0 -2.9725 13.6930 -0.2106 C 0 0 0 0 0 0 -1.7552 13.2043 0.3329 O 0 0 0 0 0 0 -1.6512 11.9138 0.6585 C 0 0 0 0 0 0 -2.5285 11.0613 0.5245 O 0 0 0 0 0 0 -0.2690 11.6070 1.2625 C 0 0 1 0 0 0 0.5117 12.1090 0.6890 H 0 0 0 0 0 0 -0.2692 12.1432 2.7172 C 0 0 0 0 0 0 0.9201 11.6446 3.5375 C 0 0 0 0 0 0 0.9242 10.1180 3.5130 C 0 0 0 0 0 0 1.0279 9.6106 2.0693 C 0 0 0 0 0 0 0.1110 9.6163 -0.2120 C 0 0 0 0 0 0 -0.2014 8.1342 -0.2886 C 0 0 0 0 0 0 -1.5410 7.6951 -0.2530 C 0 0 0 0 0 0 -1.8338 6.3190 -0.3042 C 0 0 0 0 0 0 -0.8030 5.3577 -0.3950 C 0 0 0 0 0 0 0.5341 5.8109 -0.4387 C 0 0 0 0 0 0 0.8371 7.1850 -0.3890 C 0 0 0 0 0 0 -1.1153 3.9168 -0.4484 C 0 0 0 0 0 0 -0.3469 2.9808 0.2812 C 0 0 0 0 0 0 -0.6440 1.6047 0.2325 C 0 0 0 0 0 0 -1.7176 1.1438 -0.5508 C 0 0 0 0 0 0 -2.4913 2.0620 -1.2836 C 0 0 0 0 0 0 -2.1907 3.4371 -1.2308 C 0 0 0 0 0 0 -2.6182 15.7430 0.4335 H 0 0 0 0 0 0 -2.0330 15.3945 -1.1942 H 0 0 0 0 0 0 -3.7569 15.5965 -0.9007 H 0 0 0 0 0 0 -3.2080 13.1637 -1.1353 H 0 0 0 0 0 0 -3.7916 13.5131 0.4877 H 0 0 0 0 0 0 -1.1903 11.8553 3.2300 H 0 0 0 0 0 0 -0.2682 13.2353 2.7076 H 0 0 0 0 0 0 0.8472 12.0058 4.5653 H 0 0 0 0 0 0 1.8559 12.0388 3.1368 H 0 0 0 0 0 0 0.0240 9.7280 3.9923 H 0 0 0 0 0 0 1.7653 9.7422 4.0990 H 0 0 0 0 0 0 1.0141 8.5196 2.0878 H 0 0 0 0 0 0 1.9976 9.8998 1.6593 H 0 0 0 0 0 0 1.1255 9.8094 -0.5660 H 0 0 0 0 0 0 -0.5443 10.1101 -0.9303 H 0 0 0 0 0 0 -2.3595 8.3998 -0.1925 H 0 0 0 0 0 0 -2.8650 5.9951 -0.2695 H 0 0 0 0 0 0 1.3379 5.0930 -0.5274 H 0 0 0 0 0 0 1.8726 7.4919 -0.4357 H 0 0 0 0 0 0 0.4766 3.3151 0.8946 H 0 0 0 0 0 0 -0.0488 0.9014 0.7972 H 0 0 0 0 0 0 -1.9466 0.0881 -0.5906 H 0 0 0 0 0 0 -3.3144 1.7105 -1.8893 H 0 0 0 0 0 0 -2.7901 4.1248 -1.8090 H 0 0 0 0 0 0 -0.0600 10.1228 1.1826 N 0 3 2 0 0 0 -0.9394 9.7311 1.4980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 49 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 49 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862624 > 6_R_49_4_8_7 > 49_R_6_12_11_50 > 23.3991 > 7.28202e-05 > 1 > 6_R_49_4_8_7 > 49_R_6_12_11_50 > 6_R_49_4_8_7 > 49_R_6_12_11_50 > ZINC03862624-2161 $$$$ ZINC03862625 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.6305 1.0627 -0.2142 C 0 0 0 0 0 0 -2.3332 0.2832 -0.4424 C 0 0 0 0 0 0 -1.2272 1.1248 -0.1514 O 0 0 0 0 0 0 0.0136 0.6528 -0.2920 C 0 0 0 0 0 0 0.3184 -0.4837 -0.6520 O 0 0 0 0 0 0 1.0564 1.7363 0.0370 C 0 0 2 0 0 0 0.7593 2.2846 0.9322 H 0 0 0 0 0 0 1.1129 2.7073 -1.1704 C 0 0 0 0 0 0 2.3120 3.6537 -1.1199 C 0 0 0 0 0 0 3.5876 2.8203 -1.0229 C 0 0 0 0 0 0 3.5538 1.9423 0.2343 C 0 0 0 0 0 0 2.3727 0.2357 1.5525 C 0 0 0 0 0 0 3.4613 -0.8192 1.5054 C 0 0 0 0 0 0 3.2858 -1.9762 0.7185 C 0 0 0 0 0 0 4.3023 -2.9483 0.6570 C 0 0 0 0 0 0 5.5067 -2.7895 1.3776 C 0 0 0 0 0 0 5.6665 -1.6305 2.1689 C 0 0 0 0 0 0 4.6553 -0.6531 2.2376 C 0 0 0 0 0 0 6.5687 -3.8113 1.3097 C 0 0 0 0 0 0 7.9288 -3.4380 1.2104 C 0 0 0 0 0 0 8.9444 -4.4119 1.1443 C 0 0 0 0 0 0 8.6123 -5.7784 1.1781 C 0 0 0 0 0 0 7.2639 -6.1665 1.2779 C 0 0 0 0 0 0 6.2521 -5.1888 1.3427 C 0 0 0 0 0 0 -3.7150 1.3984 0.8196 H 0 0 0 0 0 0 -3.6836 1.9401 -0.8593 H 0 0 0 0 0 0 -4.4989 0.4399 -0.4316 H 0 0 0 0 0 0 -2.2791 -0.0594 -1.4770 H 0 0 0 0 0 0 -2.3087 -0.6006 0.1972 H 0 0 0 0 0 0 1.1507 2.1481 -2.1085 H 0 0 0 0 0 0 0.1925 3.2935 -1.2154 H 0 0 0 0 0 0 2.3365 4.2793 -2.0143 H 0 0 0 0 0 0 2.2301 4.3331 -0.2693 H 0 0 0 0 0 0 3.7082 2.2049 -1.9167 H 0 0 0 0 0 0 4.4572 3.4798 -0.9909 H 0 0 0 0 0 0 4.4710 1.3520 0.2647 H 0 0 0 0 0 0 3.5710 2.5844 1.1172 H 0 0 0 0 0 0 2.5088 0.8834 2.4207 H 0 0 0 0 0 0 1.4352 -0.2921 1.7301 H 0 0 0 0 0 0 2.3746 -2.1394 0.1587 H 0 0 0 0 0 0 4.1579 -3.8279 0.0447 H 0 0 0 0 0 0 6.5728 -1.4980 2.7438 H 0 0 0 0 0 0 4.8117 0.2147 2.8631 H 0 0 0 0 0 0 8.2040 -2.3944 1.1753 H 0 0 0 0 0 0 9.9794 -4.1113 1.0667 H 0 0 0 0 0 0 9.3901 -6.5275 1.1288 H 0 0 0 0 0 0 7.0059 -7.2155 1.3079 H 0 0 0 0 0 0 5.2236 -5.5072 1.4296 H 0 0 0 0 0 0 2.3622 1.0432 0.2961 N 0 3 1 0 0 0 2.4358 0.3646 -0.4525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 49 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 49 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862625 > 6_S_49_4_8_7 > 49_S_6_12_11_50 > 23.3991 > 7.74065e-05 > 1 > 6_S_49_4_8_7 > 49_S_6_12_11_50 > 6_S_49_4_8_7 > 49_S_6_12_11_50 > ZINC03862625-2162 $$$$ ZINC03862627 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.6691 1.3225 -7.6671 C 0 0 0 0 0 0 4.9883 0.8337 -6.3862 C 0 0 0 0 0 0 4.6273 1.9541 -5.5935 O 0 0 0 0 0 0 4.0007 1.7582 -4.4283 C 0 0 0 0 0 0 3.7062 0.6677 -3.9432 O 0 0 0 0 0 0 3.6797 3.0710 -3.6983 C 0 0 1 0 0 0 4.6339 3.5787 -3.5523 H 0 0 0 0 0 0 2.7633 3.9790 -4.5451 C 0 0 0 0 0 0 2.4024 5.2596 -3.7756 C 0 0 0 0 0 0 1.7940 4.9296 -2.4016 C 0 0 0 0 0 0 3.0381 2.8027 -2.3164 C 0 0 0 0 0 0 2.2942 3.8792 -0.1931 C 0 0 0 0 0 0 0.9694 3.1452 -0.0472 C 0 0 0 0 0 0 0.9385 1.7372 0.0383 C 0 0 0 0 0 0 -0.2907 1.0620 0.1610 C 0 0 0 0 0 0 -1.5098 1.7727 0.2124 C 0 0 0 0 0 0 -1.4664 3.1825 0.1446 C 0 0 0 0 0 0 -0.2418 3.8659 0.0200 C 0 0 0 0 0 0 -2.7955 1.0605 0.3401 C 0 0 0 0 0 0 -3.0467 -0.1191 -0.3977 C 0 0 0 0 0 0 -4.2739 -0.8004 -0.2786 C 0 0 0 0 0 0 -5.2704 -0.3098 0.5846 C 0 0 0 0 0 0 -5.0357 0.8619 1.3266 C 0 0 0 0 0 0 -3.8073 1.5401 1.2033 C 0 0 0 0 0 0 6.5706 1.8928 -7.4420 H 0 0 0 0 0 0 5.9576 0.4805 -8.2969 H 0 0 0 0 0 0 5.0031 1.9596 -8.2493 H 0 0 0 0 0 0 5.6625 0.1836 -5.8263 H 0 0 0 0 0 0 4.0998 0.2502 -6.6326 H 0 0 0 0 0 0 1.8521 3.4415 -4.8168 H 0 0 0 0 0 0 3.2502 4.2427 -5.4864 H 0 0 0 0 0 0 1.6968 5.8528 -4.3608 H 0 0 0 0 0 0 3.2908 5.8822 -3.6559 H 0 0 0 0 0 0 0.8358 4.4243 -2.5397 H 0 0 0 0 0 0 1.5867 5.8556 -1.8624 H 0 0 0 0 0 0 3.7184 2.2053 -1.7059 H 0 0 0 0 0 0 2.1285 2.2110 -2.4420 H 0 0 0 0 0 0 2.2199 4.8503 0.3000 H 0 0 0 0 0 0 3.0675 3.3322 0.3496 H 0 0 0 0 0 0 1.8494 1.1554 0.0152 H 0 0 0 0 0 0 -0.2985 -0.0171 0.2321 H 0 0 0 0 0 0 -2.3878 3.7471 0.1847 H 0 0 0 0 0 0 -0.2521 4.9459 -0.0201 H 0 0 0 0 0 0 -2.2974 -0.5079 -1.0713 H 0 0 0 0 0 0 -4.4519 -1.7000 -0.8504 H 0 0 0 0 0 0 -6.2122 -0.8319 0.6785 H 0 0 0 0 0 0 -5.7978 1.2389 1.9937 H 0 0 0 0 0 0 -3.6424 2.4319 1.7899 H 0 0 0 0 0 0 2.7156 4.0719 -1.6086 N 0 3 2 0 0 0 3.5852 4.5827 -1.5521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 49 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 49 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862627 > 6_S_4_11_8_7 > 49_R_12_11_10_50 > 36.005 > 7.36892e-05 > 1 > 6_S_4_11_8_7 > 49_R_12_11_10_50 > 6_S_4_11_8_7 > 49_R_12_11_10_50 > ZINC03862627-2163 $$$$ ZINC03862628 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 11.2778 9.5623 5.7325 C 0 0 0 0 0 0 11.0653 9.3375 4.2334 C 0 0 0 0 0 0 9.9765 8.4468 4.0453 O 0 0 0 0 0 0 9.6214 8.0981 2.8042 C 0 0 0 0 0 0 10.1505 8.4892 1.7658 O 0 0 0 0 0 0 8.4306 7.1286 2.7773 C 0 0 2 0 0 0 7.6227 7.6226 3.3188 H 0 0 0 0 0 0 8.7670 5.8069 3.4956 C 0 0 0 0 0 0 7.5821 4.8342 3.4135 C 0 0 0 0 0 0 7.1429 4.6078 1.9567 C 0 0 0 0 0 0 7.9648 6.8499 1.3285 C 0 0 0 0 0 0 6.2878 5.7293 -0.0920 C 0 0 0 0 0 0 4.9017 5.1139 -0.0674 C 0 0 0 0 0 0 3.7822 5.9045 0.2657 C 0 0 0 0 0 0 2.4984 5.3278 0.3075 C 0 0 0 0 0 0 2.3046 3.9594 0.0165 C 0 0 0 0 0 0 3.4322 3.1806 -0.3249 C 0 0 0 0 0 0 4.7197 3.7485 -0.3708 C 0 0 0 0 0 0 0.9573 3.3600 0.0623 C 0 0 0 0 0 0 0.7515 2.0820 0.6308 C 0 0 0 0 0 0 -0.5341 1.5082 0.6768 C 0 0 0 0 0 0 -1.6361 2.2071 0.1515 C 0 0 0 0 0 0 -1.4480 3.4791 -0.4189 C 0 0 0 0 0 0 -0.1605 4.0490 -0.4616 C 0 0 0 0 0 0 10.3912 9.9955 6.1962 H 0 0 0 0 0 0 11.5028 8.6260 6.2438 H 0 0 0 0 0 0 12.1105 10.2442 5.9070 H 0 0 0 0 0 0 11.9686 8.9213 3.7845 H 0 0 0 0 0 0 10.8596 10.2868 3.7362 H 0 0 0 0 0 0 9.6542 5.3514 3.0504 H 0 0 0 0 0 0 9.0154 5.9932 4.5426 H 0 0 0 0 0 0 7.8559 3.8813 3.8707 H 0 0 0 0 0 0 6.7467 5.2190 4.0017 H 0 0 0 0 0 0 6.2740 3.9479 1.9551 H 0 0 0 0 0 0 7.9300 4.0890 1.4058 H 0 0 0 0 0 0 8.7906 6.4482 0.7364 H 0 0 0 0 0 0 7.6750 7.7919 0.8579 H 0 0 0 0 0 0 6.9662 5.1247 -0.6973 H 0 0 0 0 0 0 6.2107 6.6973 -0.5911 H 0 0 0 0 0 0 3.8849 6.9581 0.4850 H 0 0 0 0 0 0 1.6482 5.9426 0.5697 H 0 0 0 0 0 0 3.3041 2.1352 -0.5707 H 0 0 0 0 0 0 5.5559 3.1214 -0.6473 H 0 0 0 0 0 0 1.5830 1.5321 1.0460 H 0 0 0 0 0 0 -0.6762 0.5311 1.1160 H 0 0 0 0 0 0 -2.6233 1.7679 0.1844 H 0 0 0 0 0 0 -2.2920 4.0166 -0.8271 H 0 0 0 0 0 0 -0.0356 5.0219 -0.9138 H 0 0 0 0 0 0 6.8220 5.8976 1.2837 N 0 3 1 0 0 0 6.0680 6.3150 1.8114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 49 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 49 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862628 > 6_R_4_11_8_7 > 49_S_12_11_10_50 > 35.2217 > 4.97261e-05 > 1 > 6_R_4_11_8_7 > 49_S_12_11_10_50 > 6_R_4_11_8_7 > 49_S_12_11_10_50 > ZINC03862628-2164 $$$$ ZINC03862629 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.4740 13.0043 -7.0221 C 0 0 0 0 0 0 -0.4203 11.6276 -6.6752 O 0 0 0 0 0 0 -0.1471 11.2959 -5.3665 C 0 0 0 0 0 0 0.0862 12.2378 -4.3358 C 0 0 0 0 0 0 0.3581 11.8004 -3.0259 C 0 0 0 0 0 0 0.4006 10.4253 -2.7282 C 0 0 0 0 0 0 0.1693 9.4696 -3.7477 C 0 0 0 0 0 0 -0.1015 9.9228 -5.0543 C 0 0 0 0 0 0 0.1890 8.1052 -3.5543 O 0 0 0 0 0 0 0.4655 7.6110 -2.2548 C 0 0 0 0 0 0 0.4190 6.0806 -2.3642 C 0 0 1 0 0 0 1.0020 5.7660 -3.2322 H 0 0 0 0 0 0 0.9136 5.3616 -1.0974 C 0 0 0 0 0 0 1.3098 3.0562 -1.9555 C 0 0 0 0 0 0 0.6926 1.6513 -2.0687 C 0 0 0 0 0 0 0.3633 1.1014 -0.7533 N 0 0 0 0 0 0 -0.4395 1.9798 0.0989 C 0 0 0 0 0 0 0.1854 3.3794 0.2179 C 0 0 0 0 0 0 0.6269 -0.1872 -0.4199 C 0 0 0 0 0 0 0.5681 -1.2123 -1.3932 C 0 0 0 0 0 0 0.8436 -2.5493 -1.0465 C 0 0 0 0 0 0 1.1841 -2.8793 0.2779 C 0 0 0 0 0 0 1.2476 -1.8690 1.2547 C 0 0 0 0 0 0 0.9702 -0.5323 0.9082 C 0 0 0 0 0 0 -0.9298 5.6840 -2.5382 O 0 0 0 0 0 0 -1.2597 13.5241 -6.4721 H 0 0 0 0 0 0 0.4816 13.4987 -6.8425 H 0 0 0 0 0 0 -0.6987 13.0992 -8.0845 H 0 0 0 0 0 0 0.0620 13.3007 -4.5243 H 0 0 0 0 0 0 0.5345 12.5276 -2.2464 H 0 0 0 0 0 0 0.6123 10.1375 -1.7103 H 0 0 0 0 0 0 -0.2790 9.2052 -5.8416 H 0 0 0 0 0 0 -0.2574 7.9771 -1.5229 H 0 0 0 0 0 0 1.4618 7.9327 -1.9458 H 0 0 0 0 0 0 0.4799 5.8628 -0.2298 H 0 0 0 0 0 0 1.9971 5.4359 -0.9879 H 0 0 0 0 0 0 2.3044 2.9814 -1.5118 H 0 0 0 0 0 0 1.4411 3.4698 -2.9560 H 0 0 0 0 0 0 1.3977 1.0026 -2.5922 H 0 0 0 0 0 0 -0.2134 1.6782 -2.6770 H 0 0 0 0 0 0 -1.4375 2.0540 -0.3373 H 0 0 0 0 0 0 -0.5909 1.5556 1.0923 H 0 0 0 0 0 0 1.1119 3.3236 0.7924 H 0 0 0 0 0 0 -0.4955 4.0276 0.7722 H 0 0 0 0 0 0 0.2925 -0.9964 -2.4144 H 0 0 0 0 0 0 0.7890 -3.3250 -1.7970 H 0 0 0 0 0 0 1.3951 -3.9059 0.5440 H 0 0 0 0 0 0 1.5123 -2.1213 2.2716 H 0 0 0 0 0 0 1.0452 0.2195 1.6785 H 0 0 0 0 0 0 -1.3113 6.2667 -3.1926 H 0 0 0 0 0 0 0.4635 3.9489 -1.1239 N 0 3 0 0 0 0 -0.4319 4.0260 -1.6007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03862629 > 11_R_25_10_13_12 > 45.3106 > 9.22139e-05 > 1 > 11_R_25_10_13_12 > 11_R_25_10_13_12 > ZINC03862629-2165 $$$$ ZINC03862630 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.0083 9.0288 5.2888 C 0 0 0 0 0 0 -2.7578 7.6554 5.0255 O 0 0 0 0 0 0 -2.1202 7.3233 3.8506 C 0 0 0 0 0 0 -1.6931 8.2618 2.8806 C 0 0 0 0 0 0 -1.0483 7.8242 1.7086 C 0 0 0 0 0 0 -0.8220 6.4522 1.4895 C 0 0 0 0 0 0 -1.2432 5.4999 2.4498 C 0 0 0 0 0 0 -1.8873 5.9534 3.6183 C 0 0 0 0 0 0 -1.0675 4.1388 2.3247 O 0 0 0 0 0 0 -0.4163 3.6452 1.1663 C 0 0 0 0 0 0 -0.3724 2.1188 1.3223 C 0 0 2 0 0 0 -0.0209 1.8715 2.3261 H 0 0 0 0 0 0 0.4977 1.4207 0.2629 C 0 0 0 0 0 0 0.8265 -0.8267 1.2878 C 0 0 0 0 0 0 0.2956 -2.2690 1.2890 C 0 0 0 0 0 0 0.3893 -2.8767 -0.0391 N 0 0 0 0 0 0 -0.2087 -2.0918 -1.1197 C 0 0 0 0 0 0 0.3019 -0.6399 -1.1169 C 0 0 0 0 0 0 0.8335 -4.1452 -0.2251 C 0 0 0 0 0 0 0.1909 -5.0091 -1.1429 C 0 0 0 0 0 0 0.6538 -6.3250 -1.3365 C 0 0 0 0 0 0 1.7674 -6.7946 -0.6167 C 0 0 0 0 0 0 2.4163 -5.9452 0.2977 C 0 0 0 0 0 0 1.9521 -4.6298 0.4925 C 0 0 0 0 0 0 -1.6837 1.6119 1.1481 O 0 0 0 0 0 0 -3.6560 9.4692 4.5295 H 0 0 0 0 0 0 -3.5154 9.1246 6.2490 H 0 0 0 0 0 0 -2.0806 9.5995 5.3485 H 0 0 0 0 0 0 -1.8485 9.3221 3.0122 H 0 0 0 0 0 0 -0.7264 8.5488 0.9744 H 0 0 0 0 0 0 -0.3245 6.1642 0.5767 H 0 0 0 0 0 0 -2.2130 5.2384 4.3593 H 0 0 0 0 0 0 0.5985 4.0447 1.1195 H 0 0 0 0 0 0 -0.9430 3.9344 0.2547 H 0 0 0 0 0 0 1.5618 1.5848 0.4423 H 0 0 0 0 0 0 0.2753 1.8667 -0.7085 H 0 0 0 0 0 0 1.9061 -0.8330 1.1266 H 0 0 0 0 0 0 0.6550 -0.3828 2.2691 H 0 0 0 0 0 0 -0.7527 -2.2796 1.5936 H 0 0 0 0 0 0 0.8203 -2.8569 2.0432 H 0 0 0 0 0 0 -1.2949 -2.1163 -1.0130 H 0 0 0 0 0 0 0.0165 -2.5378 -2.0905 H 0 0 0 0 0 0 -0.2558 -0.0643 -1.8576 H 0 0 0 0 0 0 1.3499 -0.6193 -1.4218 H 0 0 0 0 0 0 -0.6770 -4.6866 -1.6981 H 0 0 0 0 0 0 0.1508 -6.9781 -2.0353 H 0 0 0 0 0 0 2.1224 -7.8053 -0.7651 H 0 0 0 0 0 0 3.2740 -6.3042 0.8486 H 0 0 0 0 0 0 2.4841 -3.9999 1.1886 H 0 0 0 0 0 0 -2.2703 2.1717 1.6538 H 0 0 0 0 0 0 0.1669 -0.0244 0.2267 N 0 3 0 0 0 0 -0.8265 -0.0148 0.4461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03862630 > 11_S_25_10_13_12 > 45.3112 > 9.77449e-05 > 1 > 11_S_25_10_13_12 > 11_S_25_10_13_12 > ZINC03862630-2166 $$$$ ZINC03862631 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.8454 6.0701 0.3082 C 0 0 0 0 0 0 -0.2363 5.1776 0.0805 O 0 0 0 0 0 0 0.0079 3.8244 0.1610 C 0 0 0 0 0 0 1.2710 3.2567 0.4548 C 0 0 0 0 0 0 1.4215 1.8586 0.5151 C 0 0 0 0 0 0 0.3203 1.0127 0.2846 C 0 0 0 0 0 0 -0.9505 1.5643 -0.0104 C 0 0 0 0 0 0 -1.0856 2.9658 -0.0675 C 0 0 0 0 0 0 -2.0854 0.8199 -0.2497 O 0 0 0 0 0 0 -1.9869 -0.5936 -0.2114 C 0 0 0 0 0 0 -3.3945 -1.1246 -0.5169 C 0 0 1 0 0 0 -3.7954 -0.5971 -1.3848 H 0 0 0 0 0 0 -3.4395 -2.6453 -0.7445 C 0 0 0 0 0 0 -4.9689 -4.5152 -0.1322 C 0 0 0 0 0 0 -6.4056 -4.7749 0.3395 C 0 0 0 0 0 0 -7.4337 -4.3307 -0.6842 C 0 0 0 0 0 0 -8.7546 -4.8166 -0.5972 C 0 0 0 0 0 0 -9.7275 -4.3884 -1.5192 C 0 0 0 0 0 0 -9.3854 -3.4705 -2.5289 C 0 0 0 0 0 0 -8.0688 -2.9809 -2.6197 C 0 0 0 0 0 0 -7.0862 -3.4065 -1.7007 C 0 0 0 0 0 0 -5.6640 -2.8792 -1.8371 C 0 0 0 0 0 0 -4.2216 -0.8775 0.6054 O 0 0 0 0 0 0 0.4918 7.0965 0.2102 H 0 0 0 0 0 0 1.2513 5.9567 1.3144 H 0 0 0 0 0 0 1.6426 5.9257 -0.4222 H 0 0 0 0 0 0 2.1392 3.8719 0.6376 H 0 0 0 0 0 0 2.3900 1.4355 0.7405 H 0 0 0 0 0 0 0.4837 -0.0521 0.3421 H 0 0 0 0 0 0 -2.0486 3.4002 -0.2919 H 0 0 0 0 0 0 -1.2862 -0.9314 -0.9772 H 0 0 0 0 0 0 -1.6330 -0.9464 0.7594 H 0 0 0 0 0 0 -2.9990 -2.9225 -1.7039 H 0 0 0 0 0 0 -2.8281 -3.1203 0.0250 H 0 0 0 0 0 0 -4.7006 -5.2111 -0.9295 H 0 0 0 0 0 0 -4.2875 -4.7049 0.6987 H 0 0 0 0 0 0 -6.6019 -4.2418 1.2714 H 0 0 0 0 0 0 -6.5403 -5.8364 0.5559 H 0 0 0 0 0 0 -9.0356 -5.5161 0.1784 H 0 0 0 0 0 0 -10.7401 -4.7621 -1.4505 H 0 0 0 0 0 0 -10.1368 -3.1439 -3.2349 H 0 0 0 0 0 0 -7.8253 -2.2800 -3.4063 H 0 0 0 0 0 0 -5.7086 -1.8099 -2.0483 H 0 0 0 0 0 0 -5.2075 -3.3608 -2.7037 H 0 0 0 0 0 0 -4.0611 0.0232 0.8820 H 0 0 0 0 0 0 -4.8397 -3.1231 -0.6261 N 0 3 2 0 0 0 -5.2056 -2.5081 0.0982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 46 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03862631 > 11_R_23_10_13_12 > 46_R_13_22_14_47 > 28.9118 > 5.27701e-05 > 1 > 11_R_23_10_13_12 > 46_R_13_22_14_47 > 11_R_23_10_13_12 > 46_R_13_22_14_47 > ZINC03862631-2167 $$$$ ZINC03862632 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.3100 1.1144 12.1805 C 0 0 0 0 0 0 -0.7201 1.5198 10.8821 O 0 0 0 0 0 0 -0.1129 0.9324 9.7942 C 0 0 0 0 0 0 0.8932 -0.0599 9.8801 C 0 0 0 0 0 0 1.4546 -0.6016 8.7087 C 0 0 0 0 0 0 1.0223 -0.1634 7.4427 C 0 0 0 0 0 0 0.0165 0.8285 7.3389 C 0 0 0 0 0 0 -0.5358 1.3616 8.5207 C 0 0 0 0 0 0 -0.4707 1.3210 6.1475 O 0 0 0 0 0 0 0.0429 0.7919 4.9364 C 0 0 0 0 0 0 -0.6907 1.5250 3.8036 C 0 0 2 0 0 0 -1.7563 1.5412 4.0384 H 0 0 0 0 0 0 -0.4413 0.8778 2.4213 C 0 0 0 0 0 0 -0.4611 2.8150 0.8127 C 0 0 0 0 0 0 -0.8795 3.1055 -0.6357 C 0 0 0 0 0 0 -2.3767 2.9424 -0.8491 C 0 0 0 0 0 0 -2.9657 3.4451 -2.0274 C 0 0 0 0 0 0 -4.3427 3.2715 -2.2598 C 0 0 0 0 0 0 -5.1367 2.5921 -1.3177 C 0 0 0 0 0 0 -4.5558 2.0868 -0.1394 C 0 0 0 0 0 0 -3.1763 2.2581 0.1025 C 0 0 0 0 0 0 -2.5725 1.7258 1.3946 C 0 0 0 0 0 0 -0.1885 2.8413 3.7780 O 0 0 0 0 0 0 0.7474 1.3235 12.3485 H 0 0 0 0 0 0 -0.8776 1.6699 12.9270 H 0 0 0 0 0 0 -0.4998 0.0530 12.3457 H 0 0 0 0 0 0 1.2513 -0.4217 10.8323 H 0 0 0 0 0 0 2.2227 -1.3577 8.7854 H 0 0 0 0 0 0 1.4826 -0.6061 6.5733 H 0 0 0 0 0 0 -1.3033 2.1186 8.4563 H 0 0 0 0 0 0 -0.1706 -0.2776 4.8907 H 0 0 0 0 0 0 1.1237 0.9291 4.8619 H 0 0 0 0 0 0 -0.8007 -0.1523 2.4507 H 0 0 0 0 0 0 0.6311 0.8087 2.2295 H 0 0 0 0 0 0 0.6263 2.7544 0.8777 H 0 0 0 0 0 0 -0.7694 3.6471 1.4482 H 0 0 0 0 0 0 -0.5806 4.1188 -0.9115 H 0 0 0 0 0 0 -0.3624 2.4343 -1.3233 H 0 0 0 0 0 0 -2.3685 3.9646 -2.7646 H 0 0 0 0 0 0 -4.7922 3.6598 -3.1636 H 0 0 0 0 0 0 -6.1950 2.4637 -1.5005 H 0 0 0 0 0 0 -5.1856 1.5761 0.5761 H 0 0 0 0 0 0 -2.8162 2.4290 2.1930 H 0 0 0 0 0 0 -3.0382 0.7708 1.6437 H 0 0 0 0 0 0 -0.1659 3.1558 4.6786 H 0 0 0 0 0 0 -1.1047 1.5572 1.2701 N 0 3 2 0 0 0 -0.9901 0.9267 0.4901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 46 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03862632 > 11_S_23_10_13_12 > 46_R_13_22_14_47 > 34.6095 > 8.02949e-05 > 1 > 11_S_23_10_13_12 > 46_R_13_22_14_47 > 11_S_23_10_13_12 > 46_R_13_22_14_47 > ZINC03862632-2168 $$$$ ZINC03862633 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.1658 16.6732 -7.0888 C 0 0 0 0 0 0 -0.0635 15.3078 -6.7083 O 0 0 0 0 0 0 0.2194 15.0180 -5.3920 C 0 0 0 0 0 0 0.4096 15.9913 -4.3821 C 0 0 0 0 0 0 0.6956 15.5946 -3.0623 C 0 0 0 0 0 0 0.7946 14.2293 -2.7338 C 0 0 0 0 0 0 0.6065 13.2427 -3.7327 C 0 0 0 0 0 0 0.3215 13.6554 -5.0496 C 0 0 0 0 0 0 0.6823 11.8848 -3.5100 O 0 0 0 0 0 0 0.9609 11.4293 -2.1979 C 0 0 0 0 0 0 0.9723 9.8974 -2.2951 C 0 0 1 0 0 0 1.6001 9.5985 -3.1375 H 0 0 0 0 0 0 1.4361 9.1920 -1.0073 C 0 0 0 0 0 0 1.7675 6.8420 -1.7881 C 0 0 0 0 0 0 1.0912 5.4588 -1.9117 C 0 0 0 0 0 0 0.6303 4.9210 -0.6243 N 0 0 0 0 0 0 -0.1350 5.8768 0.1879 C 0 0 0 0 0 0 0.5416 7.2615 0.3046 C 0 0 0 0 0 0 0.6202 3.5846 -0.3618 C 0 0 0 0 0 0 0.6373 3.0522 0.9509 C 0 0 0 0 0 0 0.6218 1.6534 1.1451 C 0 0 0 0 0 0 0.5867 0.8034 0.0245 C 0 0 0 0 0 0 0.5695 1.3683 -1.2625 C 0 0 0 0 0 0 -0.3553 9.4495 -2.5247 O 0 0 0 0 0 0 -0.3882 16.7346 -8.1541 H 0 0 0 0 0 0 -0.9726 17.1772 -6.5550 H 0 0 0 0 0 0 0.7701 17.2069 -6.9172 H 0 0 0 0 0 0 0.3417 17.0480 -4.5946 H 0 0 0 0 0 0 0.8395 16.3469 -2.2998 H 0 0 0 0 0 0 1.0162 13.9750 -1.7092 H 0 0 0 0 0 0 0.1770 12.9159 -5.8232 H 0 0 0 0 0 0 0.2118 11.7780 -1.4841 H 0 0 0 0 0 0 1.9395 11.7941 -1.8800 H 0 0 0 0 0 0 1.0097 9.7246 -0.1545 H 0 0 0 0 0 0 2.5207 9.2357 -0.8885 H 0 0 0 0 0 0 2.7346 6.7368 -1.2918 H 0 0 0 0 0 0 1.9728 7.2329 -2.7864 H 0 0 0 0 0 0 1.8009 4.7705 -2.3753 H 0 0 0 0 0 0 0.2357 5.5197 -2.5872 H 0 0 0 0 0 0 -1.1183 5.9896 -0.2732 H 0 0 0 0 0 0 -0.3293 5.4905 1.1883 H 0 0 0 0 0 0 1.4299 7.1916 0.9360 H 0 0 0 0 0 0 -0.1418 7.9529 0.8023 H 0 0 0 0 0 0 0.6823 3.6794 1.8294 H 0 0 0 0 0 0 0.6394 1.2323 2.1422 H 0 0 0 0 0 0 0.5720 -0.2741 0.1514 H 0 0 0 0 0 0 0.5364 0.7773 -2.1726 H 0 0 0 0 0 0 -0.7371 10.0491 -3.1680 H 0 0 0 0 0 0 0.9256 7.7965 -1.0249 N 0 3 0 0 0 0 0.0722 7.9610 -1.5651 H 0 0 0 0 0 0 0.5887 2.7161 -1.4020 N 0 3 0 0 0 0 0.5554 3.0656 -2.3615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 51 2 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03862633 > 11_R_24_10_13_12 > 109.486 > 5.62252e-05 > 1 > 11_R_24_10_13_12 > 11_R_24_10_13_12 > ZINC03862633-2169 $$$$ ZINC03862634 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.2116 8.9036 5.2932 C 0 0 0 0 0 0 -2.8398 7.5558 5.0389 O 0 0 0 0 0 0 -2.2339 7.2630 3.8374 C 0 0 0 0 0 0 -1.9590 8.2159 2.8274 C 0 0 0 0 0 0 -1.3346 7.8178 1.6305 C 0 0 0 0 0 0 -0.9784 6.4713 1.4257 C 0 0 0 0 0 0 -1.2470 5.5053 2.4263 C 0 0 0 0 0 0 -1.8720 5.9191 3.6195 C 0 0 0 0 0 0 -0.9378 4.1666 2.3190 O 0 0 0 0 0 0 -0.3131 3.7098 1.1325 C 0 0 0 0 0 0 -0.1135 2.2013 1.3349 C 0 0 2 0 0 0 0.3435 2.0304 2.3122 H 0 0 0 0 0 0 0.7211 1.5268 0.2305 C 0 0 0 0 0 0 1.1846 -0.7199 1.2224 C 0 0 0 0 0 0 0.6897 -2.1820 1.2873 C 0 0 0 0 0 0 0.6139 -2.8273 -0.0304 N 0 0 0 0 0 0 -0.0682 -2.0246 -1.0551 C 0 0 0 0 0 0 0.4193 -0.5593 -1.1113 C 0 0 0 0 0 0 0.8484 -4.1590 -0.1939 C 0 0 0 0 0 0 1.8628 -4.8591 0.5046 C 0 0 0 0 0 0 2.0443 -6.2424 0.2851 C 0 0 0 0 0 0 1.2077 -6.9099 -0.6281 C 0 0 0 0 0 0 0.2115 -6.1821 -1.3017 C 0 0 0 0 0 0 -1.3841 1.5687 1.3007 O 0 0 0 0 0 0 -2.3438 9.5646 5.2907 H 0 0 0 0 0 0 -3.9407 9.2610 4.5648 H 0 0 0 0 0 0 -3.6723 8.9704 6.2789 H 0 0 0 0 0 0 -2.2169 9.2577 2.9471 H 0 0 0 0 0 0 -1.1292 8.5545 0.8668 H 0 0 0 0 0 0 -0.5016 6.2153 0.4926 H 0 0 0 0 0 0 -2.0824 5.1954 4.3929 H 0 0 0 0 0 0 0.6521 4.2046 1.0090 H 0 0 0 0 0 0 -0.9242 3.9164 0.2514 H 0 0 0 0 0 0 1.7880 1.7267 0.3483 H 0 0 0 0 0 0 0.4294 1.9595 -0.7290 H 0 0 0 0 0 0 2.2443 -0.6980 0.9598 H 0 0 0 0 0 0 1.1007 -0.2675 2.2125 H 0 0 0 0 0 0 -0.3086 -2.2100 1.7286 H 0 0 0 0 0 0 1.3238 -2.7422 1.9744 H 0 0 0 0 0 0 -1.1415 -2.0539 -0.8576 H 0 0 0 0 0 0 0.0752 -2.4715 -2.0411 H 0 0 0 0 0 0 -0.2200 0.0048 -1.7938 H 0 0 0 0 0 0 1.4290 -0.5191 -1.5255 H 0 0 0 0 0 0 2.5315 -4.3701 1.1979 H 0 0 0 0 0 0 2.8183 -6.7894 0.8081 H 0 0 0 0 0 0 1.3287 -7.9728 -0.8098 H 0 0 0 0 0 0 -0.4742 -6.6292 -2.0149 H 0 0 0 0 0 0 -1.9797 2.1274 1.8030 H 0 0 0 0 0 0 0.4153 0.0725 0.2307 N 0 3 0 0 0 0 -0.5527 0.1278 0.5580 H 0 0 0 0 0 0 0.0752 -4.8553 -1.0626 N 0 3 0 0 0 0 -0.6786 -4.3862 -1.5683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 51 2 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03862634 > 11_S_24_10_13_12 > 109.495 > 8.58548e-05 > 1 > 11_S_24_10_13_12 > 11_S_24_10_13_12 > ZINC03862634-2170 $$$$ ZINC03862635 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.8743 3.7055 -8.0891 C 0 0 0 0 0 0 -0.8901 3.6550 -6.9003 C 0 0 0 0 0 0 -0.7501 5.0879 -6.3491 C 0 0 0 0 0 0 0.4725 3.1794 -7.4418 C 0 0 0 0 0 0 -1.3548 2.7117 -5.7744 C 0 0 0 0 0 0 -2.5589 1.9708 -5.8580 C 0 0 0 0 0 0 -2.9564 1.1159 -4.8133 C 0 0 0 0 0 0 -2.1559 0.9855 -3.6649 C 0 0 0 0 0 0 -0.9470 1.7086 -3.5649 C 0 0 0 0 0 0 -0.5582 2.5663 -4.6149 C 0 0 0 0 0 0 -0.0663 1.5675 -2.3344 C 0 0 0 0 0 0 -0.2149 1.2264 0.1147 C 0 0 0 0 0 0 -1.1572 1.3377 1.3239 C 0 0 0 0 0 0 -1.6494 2.7050 1.4997 N 0 0 0 0 0 0 -2.2389 3.3094 0.3038 C 0 0 0 0 0 0 -1.3058 3.1866 -0.9128 C 0 0 0 0 0 0 -1.7126 3.3008 2.7171 C 0 0 0 0 0 0 -2.8331 4.0839 3.0813 C 0 0 0 0 0 0 -2.8973 4.7034 4.3445 C 0 0 0 0 0 0 -1.8405 4.5503 5.2602 C 0 0 0 0 0 0 -0.7198 3.7758 4.9096 C 0 0 0 0 0 0 -0.6567 3.1549 3.6470 C 0 0 0 0 0 0 -2.5629 0.1834 -2.6350 O 0 0 0 0 0 0 -2.8591 4.0635 -7.7862 H 0 0 0 0 0 0 -1.5198 4.3821 -8.8679 H 0 0 0 0 0 0 -1.9969 2.7274 -8.5560 H 0 0 0 0 0 0 -0.0050 5.1583 -5.5574 H 0 0 0 0 0 0 -0.4465 5.7851 -7.1314 H 0 0 0 0 0 0 -1.6965 5.4483 -5.9440 H 0 0 0 0 0 0 0.4093 2.1605 -7.8262 H 0 0 0 0 0 0 0.8181 3.8132 -8.2597 H 0 0 0 0 0 0 1.2512 3.1936 -6.6799 H 0 0 0 0 0 0 -3.2049 2.0396 -6.7203 H 0 0 0 0 0 0 -3.8861 0.5729 -4.9105 H 0 0 0 0 0 0 0.3686 3.1163 -4.5400 H 0 0 0 0 0 0 0.7819 2.2530 -2.3728 H 0 0 0 0 0 0 0.3413 0.5552 -2.3475 H 0 0 0 0 0 0 0.0464 0.1786 -0.0428 H 0 0 0 0 0 0 0.7152 1.7601 0.3189 H 0 0 0 0 0 0 -2.0197 0.6833 1.1846 H 0 0 0 0 0 0 -0.6566 0.9670 2.2193 H 0 0 0 0 0 0 -2.4535 4.3667 0.4715 H 0 0 0 0 0 0 -3.1973 2.8278 0.1007 H 0 0 0 0 0 0 -0.4368 3.8324 -0.7744 H 0 0 0 0 0 0 -1.8271 3.5484 -1.8005 H 0 0 0 0 0 0 -3.6689 4.2074 2.4092 H 0 0 0 0 0 0 -3.7613 5.2940 4.6141 H 0 0 0 0 0 0 -1.8900 5.0258 6.2302 H 0 0 0 0 0 0 0.0942 3.6608 5.6111 H 0 0 0 0 0 0 0.2256 2.5830 3.4045 H 0 0 0 0 0 0 -3.2904 -0.3762 -2.8898 H 0 0 0 0 0 0 -0.8544 1.7844 -1.1007 N 0 3 0 0 0 0 -1.6923 1.2322 -1.2658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03862635 > 20.1423 > 5.97117e-05 > 1 > ZINC03862635-2171 $$$$ ZINC03862636 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.0712 7.8837 -8.2111 C 0 0 0 0 0 0 -1.7112 8.1430 -7.5581 C 0 0 0 0 0 0 -1.7911 7.8356 -6.1751 O 0 0 0 0 0 0 -0.7059 7.9885 -5.4091 C 0 0 0 0 0 0 0.3999 8.3636 -5.7921 O 0 0 0 0 0 0 -0.9651 7.6145 -3.9437 C 0 0 0 0 0 0 0.2110 8.0074 -3.0255 C 0 0 0 0 0 0 -0.0425 7.5780 -1.5724 C 0 0 0 0 0 0 -1.4599 5.7078 -2.3300 C 0 0 0 0 0 0 -1.2460 6.1065 -3.8003 C 0 0 0 0 0 0 -0.4063 5.6491 -0.0754 C 0 0 0 0 0 0 -0.2658 4.1413 0.0104 C 0 0 0 0 0 0 1.0057 3.5414 -0.1023 C 0 0 0 0 0 0 1.1326 2.1404 -0.0424 C 0 0 0 0 0 0 0.0014 1.3132 0.1334 C 0 0 0 0 0 0 -1.2650 1.9264 0.2541 C 0 0 0 0 0 0 -1.4020 3.3265 0.1968 C 0 0 0 0 0 0 0.1400 -0.1543 0.1949 C 0 0 0 0 0 0 1.1973 -0.7527 0.9179 C 0 0 0 0 0 0 1.3321 -2.1535 0.9780 C 0 0 0 0 0 0 0.4076 -2.9787 0.3123 C 0 0 0 0 0 0 -0.6504 -2.3992 -0.4112 C 0 0 0 0 0 0 -0.7814 -0.9978 -0.4674 C 0 0 0 0 0 0 -3.3674 6.8399 -8.1052 H 0 0 0 0 0 0 -3.8482 8.5030 -7.7625 H 0 0 0 0 0 0 -3.0379 8.1131 -9.2765 H 0 0 0 0 0 0 -1.4234 9.1872 -7.6906 H 0 0 0 0 0 0 -0.9435 7.5292 -8.0321 H 0 0 0 0 0 0 -1.8514 8.1699 -3.6333 H 0 0 0 0 0 0 0.3668 9.0876 -3.0678 H 0 0 0 0 0 0 1.1390 7.5586 -3.3866 H 0 0 0 0 0 0 -0.8881 8.1329 -1.1607 H 0 0 0 0 0 0 0.8281 7.8402 -0.9681 H 0 0 0 0 0 0 -1.6055 4.6275 -2.2833 H 0 0 0 0 0 0 -2.3770 6.1624 -1.9501 H 0 0 0 0 0 0 -2.1301 5.8343 -4.3807 H 0 0 0 0 0 0 -0.4212 5.5314 -4.2266 H 0 0 0 0 0 0 -1.3485 5.9729 0.3712 H 0 0 0 0 0 0 0.3889 6.0901 0.5289 H 0 0 0 0 0 0 1.8984 4.1380 -0.2280 H 0 0 0 0 0 0 2.1120 1.6914 -0.1361 H 0 0 0 0 0 0 -2.1422 1.3131 0.4087 H 0 0 0 0 0 0 -2.3876 3.7579 0.3041 H 0 0 0 0 0 0 1.9113 -0.1370 1.4449 H 0 0 0 0 0 0 2.1436 -2.5960 1.5380 H 0 0 0 0 0 0 0.5092 -4.0540 0.3580 H 0 0 0 0 0 0 -1.3613 -3.0312 -0.9240 H 0 0 0 0 0 0 -1.5962 -0.5727 -1.0343 H 0 0 0 0 0 0 -0.3055 6.1172 -1.4813 N 0 3 0 0 0 0 0.5068 5.6488 -1.8593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 49 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 49 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862636 > 31.3419 > 7.93125e-05 > 1 > ZINC03862636-2172 $$$$ ZINC03862638 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.1718 3.7963 -1.8684 C 0 0 0 0 0 0 2.8583 3.3492 -3.0275 C 0 0 0 0 0 0 2.4001 2.2288 -3.7600 C 0 0 0 0 0 0 1.2427 1.5862 -3.2860 C 0 0 0 0 0 0 0.5771 2.0188 -2.1507 C 0 0 0 0 0 0 1.0102 3.1319 -1.4085 C 0 0 0 0 0 0 -0.5436 1.1528 -1.9375 N 0 0 0 0 0 0 -0.5140 0.2589 -2.9603 C 0 0 0 0 0 0 0.5386 0.4511 -3.7976 N 0 0 0 0 0 0 0.9642 -0.3473 -4.9693 C 0 0 0 0 0 0 -0.1330 -0.4991 -6.0396 C 0 0 1 0 0 0 -0.7219 0.4164 -6.1218 H 0 0 0 0 0 0 0.4404 -0.8354 -7.3729 C 0 0 0 0 0 0 0.5911 -0.1456 -8.5434 C 0 0 0 0 0 0 1.2182 -1.0396 -9.4551 C 0 0 0 0 0 0 1.4021 -2.2095 -8.7747 C 0 0 0 0 0 0 0.9313 -2.1006 -7.5014 O 0 0 0 0 0 0 -0.9798 -1.5545 -5.6278 O 0 0 0 0 0 0 -1.4979 1.2603 -0.8129 C 0 0 0 0 0 0 -0.9638 0.5866 0.4752 C 0 0 0 0 0 0 -3.1900 0.1023 1.5425 C 0 0 0 0 0 0 -3.6457 -0.1303 2.9798 C 0 0 0 0 0 0 -2.3462 -0.4749 3.7001 C 0 0 0 0 0 0 -1.2611 0.3032 2.9431 C 0 0 0 0 0 0 2.5457 4.6613 -1.3351 H 0 0 0 0 0 0 3.7443 3.8771 -3.3580 H 0 0 0 0 0 0 2.9299 1.9002 -4.6432 H 0 0 0 0 0 0 0.4918 3.4856 -0.5299 H 0 0 0 0 0 0 -1.3517 -1.2422 -4.0256 H 0 0 0 0 0 0 1.8144 0.1561 -5.4289 H 0 0 0 0 0 0 1.3359 -1.3223 -4.6509 H 0 0 0 0 0 0 0.2867 0.8743 -8.7324 H 0 0 0 0 0 0 1.4976 -0.8544 -10.4838 H 0 0 0 0 0 0 1.8288 -3.1687 -9.0375 H 0 0 0 0 0 0 -0.9438 -2.1972 -6.3350 H 0 0 0 0 0 0 -2.4464 0.8193 -1.1201 H 0 0 0 0 0 0 -1.6961 2.3181 -0.6334 H 0 0 0 0 0 0 -0.7904 -0.4770 0.2968 H 0 0 0 0 0 0 0.0095 1.0155 0.7227 H 0 0 0 0 0 0 -3.9019 0.7101 0.9811 H 0 0 0 0 0 0 -3.0991 -0.8615 1.0367 H 0 0 0 0 0 0 -4.3982 -0.9168 3.0671 H 0 0 0 0 0 0 -4.0757 0.7824 3.3974 H 0 0 0 0 0 0 -2.1565 -1.5477 3.6246 H 0 0 0 0 0 0 -2.3793 -0.2293 4.7636 H 0 0 0 0 0 0 -0.3800 -0.3260 2.7998 H 0 0 0 0 0 0 -0.9430 1.1772 3.5149 H 0 0 0 0 0 0 -1.4186 -0.7156 -3.1300 N 0 3 0 0 0 0 -2.2569 -0.8567 -2.5906 H 0 0 0 0 0 0 -1.8606 0.7503 1.6559 N 0 3 0 0 0 0 -2.0419 1.7373 1.7908 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 48 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 50 1 0 0 0 29 48 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03862638 > 11_S_18_13_10_12 > 140.05 > 0.000105571 > 1 > 11_S_18_13_10_12 > 11_S_18_13_10_12 > ZINC03862638-2173 $$$$ ZINC03862639 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.5179 3.0919 -0.3542 C 0 0 0 0 0 0 1.5962 2.0127 -0.3774 C 0 0 0 0 0 0 0.2064 2.2371 -0.2350 C 0 0 0 0 0 0 -0.2116 3.5698 -0.0727 C 0 0 0 0 0 0 0.6880 4.6231 -0.0572 C 0 0 0 0 0 0 2.0736 4.4254 -0.1919 C 0 0 0 0 0 0 -0.0535 5.8361 0.1153 N 0 0 0 0 0 0 -1.3542 5.4574 0.2195 C 0 0 0 0 0 0 -1.5229 4.1146 0.0994 N 0 0 0 0 0 0 -2.7743 3.3241 0.0761 C 0 0 0 0 0 0 -3.6569 3.5359 1.3206 C 0 0 2 0 0 0 -3.0420 3.6557 2.2146 H 0 0 0 0 0 0 -4.6036 2.4037 1.5241 C 0 0 0 0 0 0 -4.6842 1.3843 2.4313 C 0 0 0 0 0 0 -5.8379 0.6292 2.0811 C 0 0 0 0 0 0 -6.3774 1.2445 0.9876 C 0 0 0 0 0 0 -5.6349 2.3305 0.6357 O 0 0 0 0 0 0 -4.4006 4.7208 1.1126 O 0 0 0 0 0 0 0.5367 7.1910 0.1641 C 0 0 0 0 0 0 0.8484 7.7457 -1.2480 C 0 0 0 0 0 0 2.8153 9.1791 -0.6158 C 0 0 0 0 0 0 3.4822 10.3959 -1.2501 C 0 0 0 0 0 0 2.9687 10.3582 -2.6854 C 0 0 0 0 0 0 1.5701 9.7346 -2.5825 C 0 0 0 0 0 0 3.5754 2.8840 -0.4592 H 0 0 0 0 0 0 1.9636 1.0016 -0.5018 H 0 0 0 0 0 0 -0.4852 1.4063 -0.2507 H 0 0 0 0 0 0 2.7843 5.2380 -0.1682 H 0 0 0 0 0 0 -3.2946 5.8738 0.6094 H 0 0 0 0 0 0 -3.3347 3.5253 -0.8380 H 0 0 0 0 0 0 -2.5055 2.2691 0.0305 H 0 0 0 0 0 0 -4.0055 1.1989 3.2520 H 0 0 0 0 0 0 -6.2300 -0.2529 2.5695 H 0 0 0 0 0 0 -7.2452 1.0488 0.3713 H 0 0 0 0 0 0 -5.3178 4.4560 1.1669 H 0 0 0 0 0 0 -0.1457 7.8530 0.6978 H 0 0 0 0 0 0 1.4453 7.1388 0.7655 H 0 0 0 0 0 0 1.4971 7.0560 -1.7923 H 0 0 0 0 0 0 -0.0830 7.7981 -1.8159 H 0 0 0 0 0 0 2.7653 9.2608 0.4715 H 0 0 0 0 0 0 3.3970 8.2869 -0.8579 H 0 0 0 0 0 0 4.5722 10.3646 -1.1905 H 0 0 0 0 0 0 3.1532 11.3132 -0.7574 H 0 0 0 0 0 0 3.6168 9.7218 -3.2917 H 0 0 0 0 0 0 2.9593 11.3448 -3.1534 H 0 0 0 0 0 0 1.4154 9.0227 -3.3963 H 0 0 0 0 0 0 0.7990 10.5019 -2.6755 H 0 0 0 0 0 0 -2.3699 6.3102 0.4141 N 0 3 0 0 0 0 -2.2985 7.3001 0.5851 H 0 0 0 0 0 0 1.4709 9.1013 -1.2387 N 0 3 0 0 0 0 0.8795 9.7276 -0.7068 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 48 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 50 1 0 0 0 29 48 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03862639 > 11_R_18_13_10_12 > 139.887 > 9.01029e-05 > 1 > 11_R_18_13_10_12 > 11_R_18_13_10_12 > ZINC03862639-2174 $$$$ ZINC03862663 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.2412 14.3112 0.0620 C 0 0 0 0 0 0 -2.6267 12.9236 -0.4705 C 0 0 0 0 0 0 -1.3955 12.1436 -0.9629 C 0 0 0 0 0 0 -1.7806 10.7406 -1.4634 C 0 0 0 0 0 0 -3.7175 10.6890 0.0720 C 0 0 0 0 0 0 -3.3654 12.0936 0.5935 C 0 0 0 0 0 0 -2.7480 8.5556 -0.7619 C 0 0 0 0 0 0 -1.4839 7.7332 -0.4582 C 0 0 2 0 0 0 -0.7129 7.9291 -1.2061 H 0 0 0 0 0 0 -1.7439 6.2224 -0.3862 C 0 0 0 0 0 0 -0.4698 5.6045 -0.3167 O 0 0 0 0 0 0 -0.4141 4.2303 -0.2337 C 0 0 0 0 0 0 0.8670 3.6489 -0.1575 C 0 0 0 0 0 0 1.0219 2.2526 -0.0671 C 0 0 0 0 0 0 -0.1090 1.4123 -0.0553 C 0 0 0 0 0 0 -1.3954 1.9862 -0.1286 C 0 0 0 0 0 0 -1.5503 3.3831 -0.2184 C 0 0 0 0 0 0 0.0641 -0.0960 0.0514 C 0 0 1 0 0 0 1.0953 -0.3520 -0.1974 H 0 0 0 0 0 0 -0.2816 -0.6637 1.4492 C 0 0 0 0 0 0 -1.0717 -1.9702 1.2091 C 0 0 0 0 0 0 -1.4026 -1.9205 -0.2584 C 0 0 0 0 0 0 -0.8059 -0.9032 -0.8778 C 0 0 0 0 0 0 -1.0280 8.1707 0.8095 O 0 0 0 0 0 0 -1.7439 14.9063 -0.7054 H 0 0 0 0 0 0 -3.1210 14.8712 0.3829 H 0 0 0 0 0 0 -1.5650 14.2449 0.9156 H 0 0 0 0 0 0 -3.2997 13.0747 -1.3172 H 0 0 0 0 0 0 -0.6601 12.0614 -0.1601 H 0 0 0 0 0 0 -0.9032 12.6959 -1.7658 H 0 0 0 0 0 0 -0.8752 10.2100 -1.7609 H 0 0 0 0 0 0 -2.4039 10.8229 -2.3558 H 0 0 0 0 0 0 -4.4501 10.7613 -0.7341 H 0 0 0 0 0 0 -4.1880 10.1215 0.8771 H 0 0 0 0 0 0 -2.7522 12.0109 1.4931 H 0 0 0 0 0 0 -4.2780 12.6093 0.8990 H 0 0 0 0 0 0 -3.0626 8.4435 -1.8011 H 0 0 0 0 0 0 -3.5627 8.1656 -0.1486 H 0 0 0 0 0 0 -2.2616 5.8901 -1.2879 H 0 0 0 0 0 0 -2.3611 5.9695 0.4783 H 0 0 0 0 0 0 1.7447 4.2784 -0.1666 H 0 0 0 0 0 0 2.0145 1.8295 -0.0055 H 0 0 0 0 0 0 -2.2695 1.3507 -0.1103 H 0 0 0 0 0 0 -2.5550 3.7711 -0.2714 H 0 0 0 0 0 0 0.6063 -0.8148 2.0642 H 0 0 0 0 0 0 -0.9247 0.0340 1.9875 H 0 0 0 0 0 0 -0.4653 -2.8526 1.4174 H 0 0 0 0 0 0 -1.9763 -2.0179 1.8164 H 0 0 0 0 0 0 -2.0459 -2.6496 -0.7304 H 0 0 0 0 0 0 -0.8839 -0.6799 -1.9320 H 0 0 0 0 0 0 -0.3767 7.5378 1.1068 H 0 0 0 0 0 0 -2.5061 9.9775 -0.4131 N 0 3 0 0 0 0 -1.8738 9.8735 0.3793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 52 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03862663 > 8_R_24_10_7_9 > 18_S_15_23_20_19 > 51.8094 > 7.14155e-05 > 1 > 8_R_24_10_7_9 > 18_S_15_23_20_19 > 8_R_24_10_7_9 > 18_S_15_23_20_19 > ZINC03862663-2175 $$$$ ZINC03862664 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.6813 -0.2236 -6.2813 C 0 0 0 0 0 0 0.5839 0.0799 -5.2512 C 0 0 0 0 0 0 0.7069 -0.8211 -4.0103 C 0 0 0 0 0 0 -0.3728 -0.4908 -2.9651 C 0 0 0 0 0 0 -0.4674 1.8500 -3.7549 C 0 0 0 0 0 0 0.6078 1.5552 -4.8159 C 0 0 0 0 0 0 -1.2184 1.2952 -1.4494 C 0 0 0 0 0 0 -0.5215 0.9414 -0.1245 C 0 0 2 0 0 0 -0.5198 -0.1397 0.0282 H 0 0 0 0 0 0 -1.1552 1.6216 1.0965 C 0 0 0 0 0 0 -0.5506 1.0328 2.2357 O 0 0 0 0 0 0 -0.9581 1.4545 3.4825 C 0 0 0 0 0 0 -1.9265 2.4645 3.7084 C 0 0 0 0 0 0 -2.2813 2.8297 5.0215 C 0 0 0 0 0 0 -1.6767 2.1975 6.1279 C 0 0 0 0 0 0 -0.7163 1.1906 5.9060 C 0 0 0 0 0 0 -0.3612 0.8262 4.5934 C 0 0 0 0 0 0 -2.0625 2.5818 7.5491 C 0 0 2 0 0 0 -1.2989 2.2115 8.2352 H 0 0 0 0 0 0 -3.4467 2.0430 7.9844 C 0 0 0 0 0 0 -4.1388 3.1869 8.7595 C 0 0 0 0 0 0 -3.2786 4.3865 8.4655 C 0 0 0 0 0 0 -2.1707 4.0640 7.7999 C 0 0 0 0 0 0 0.8134 1.3981 -0.2505 O 0 0 0 0 0 0 1.6412 -1.2637 -6.6087 H 0 0 0 0 0 0 1.5722 0.3977 -7.1716 H 0 0 0 0 0 0 2.6785 -0.0450 -5.8766 H 0 0 0 0 0 0 -0.3769 -0.1222 -5.7294 H 0 0 0 0 0 0 1.6982 -0.7113 -3.5660 H 0 0 0 0 0 0 0.6234 -1.8695 -4.3033 H 0 0 0 0 0 0 -0.2212 -1.1215 -2.0881 H 0 0 0 0 0 0 -1.3602 -0.7357 -3.3611 H 0 0 0 0 0 0 -1.4628 1.7389 -4.1891 H 0 0 0 0 0 0 -0.3747 2.8905 -3.4382 H 0 0 0 0 0 0 1.5940 1.8118 -4.4239 H 0 0 0 0 0 0 0.4524 2.2006 -5.6827 H 0 0 0 0 0 0 -2.1912 0.8078 -1.5366 H 0 0 0 0 0 0 -1.4095 2.3701 -1.4564 H 0 0 0 0 0 0 -0.9989 2.7020 1.0721 H 0 0 0 0 0 0 -2.2296 1.4294 1.1132 H 0 0 0 0 0 0 -2.4177 2.9788 2.8977 H 0 0 0 0 0 0 -3.0258 3.5968 5.1813 H 0 0 0 0 0 0 -0.2482 0.6916 6.7426 H 0 0 0 0 0 0 0.3770 0.0526 4.4411 H 0 0 0 0 0 0 -4.0494 1.8079 7.1059 H 0 0 0 0 0 0 -3.3672 1.1255 8.5685 H 0 0 0 0 0 0 -5.1647 3.3451 8.4246 H 0 0 0 0 0 0 -4.1483 2.9985 9.8338 H 0 0 0 0 0 0 -3.5501 5.3836 8.7822 H 0 0 0 0 0 0 -1.3990 4.7567 7.4964 H 0 0 0 0 0 0 1.2006 1.3762 0.6228 H 0 0 0 0 0 0 -0.3273 0.9459 -2.5834 N 0 3 0 0 0 0 0.5865 1.1219 -2.1680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 52 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03862664 > 8_R_24_10_7_9 > 18_R_15_23_20_19 > 51.8016 > 5.87345e-05 > 1 > 8_R_24_10_7_9 > 18_R_15_23_20_19 > 8_R_24_10_7_9 > 18_R_15_23_20_19 > ZINC03862664-2176 $$$$ ZINC03862665 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.1332 0.7977 -1.9442 C 0 0 0 0 0 0 -7.7285 1.1613 -0.5041 C 0 0 0 0 0 0 -8.3660 0.1796 0.4907 C 0 0 0 0 0 0 -6.1990 1.2020 -0.3238 C 0 0 0 0 0 0 -4.1248 2.4658 -1.0050 C 0 0 1 0 0 0 -3.9406 2.5727 0.0600 H 0 0 0 0 0 0 -3.3386 1.2435 -1.5274 C 0 0 0 0 0 0 -3.7429 3.7392 -1.7866 C 0 0 0 0 0 0 -4.3635 3.9344 -2.9122 N 0 0 0 0 0 0 -3.9800 5.0210 -3.7040 C 0 0 0 0 0 0 -4.6514 5.2577 -4.9214 C 0 0 0 0 0 0 -4.2714 6.3369 -5.7425 C 0 0 0 0 0 0 -3.2171 7.1844 -5.3529 C 0 0 0 0 0 0 -2.5417 6.9533 -4.1394 C 0 0 0 0 0 0 -2.9217 5.8727 -3.3142 C 0 0 0 0 0 0 -2.2293 5.6079 -2.0079 C 0 0 0 0 0 0 -1.2906 6.3195 -1.6528 O 0 0 0 0 0 0 -2.7285 4.5883 -1.2564 N 0 0 0 0 0 0 -2.2121 4.4022 0.1209 C 0 0 0 0 0 0 -1.2445 3.2388 0.2808 C 0 0 0 0 0 0 -1.3867 2.3512 1.3697 C 0 0 0 0 0 0 -0.5088 1.2596 1.5132 C 0 0 0 0 0 0 0.5217 1.0557 0.5763 C 0 0 0 0 0 0 0.6824 1.9508 -0.4979 C 0 0 0 0 0 0 -0.1942 3.0428 -0.6434 C 0 0 0 0 0 0 -9.2197 0.7509 -2.0407 H 0 0 0 0 0 0 -7.7883 1.5295 -2.6748 H 0 0 0 0 0 0 -7.7458 -0.1796 -2.2376 H 0 0 0 0 0 0 -8.1371 2.1483 -0.2782 H 0 0 0 0 0 0 -8.1369 0.4462 1.5236 H 0 0 0 0 0 0 -9.4534 0.1732 0.3975 H 0 0 0 0 0 0 -8.0208 -0.8428 0.3288 H 0 0 0 0 0 0 -5.7753 0.2277 -0.5725 H 0 0 0 0 0 0 -5.9581 1.3924 0.7240 H 0 0 0 0 0 0 -3.5992 1.0006 -2.5589 H 0 0 0 0 0 0 -2.2632 1.4202 -1.5138 H 0 0 0 0 0 0 -3.5056 0.3542 -0.9198 H 0 0 0 0 0 0 -5.4583 4.6141 -5.2413 H 0 0 0 0 0 0 -4.7862 6.5151 -6.6762 H 0 0 0 0 0 0 -2.9250 8.0117 -5.9851 H 0 0 0 0 0 0 -1.7325 7.6080 -3.8442 H 0 0 0 0 0 0 -3.0341 4.3348 0.8332 H 0 0 0 0 0 0 -1.6739 5.2850 0.4739 H 0 0 0 0 0 0 -2.1571 2.5035 2.1118 H 0 0 0 0 0 0 -0.6112 0.5847 2.3517 H 0 0 0 0 0 0 1.2043 0.2253 0.6934 H 0 0 0 0 0 0 1.4900 1.8074 -1.2026 H 0 0 0 0 0 0 -0.0388 3.7317 -1.4623 H 0 0 0 0 0 0 -5.5883 2.2591 -1.1590 N 0 3 0 0 0 0 -6.0439 3.1371 -0.9519 H 0 0 0 0 0 0 -5.7639 2.0712 -2.1380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 49 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03862665 > 5_S_49_8_7_6 > 18.3122 > 5.27657e-05 > 1 > 5_S_49_8_7_6 > 5_S_49_8_7_6 > ZINC03862665-2177 $$$$ ZINC03862666 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.1171 1.2585 -0.7922 C 0 0 0 0 0 0 2.7750 0.5335 -0.6116 C 0 0 0 0 0 0 2.6844 -0.0761 0.7991 C 0 0 0 0 0 0 1.5994 1.4829 -0.9109 C 0 0 0 0 0 0 -0.8928 1.5481 -1.2747 C 0 0 2 0 0 0 -0.6191 2.0821 -2.1781 H 0 0 0 0 0 0 -1.2602 2.5780 -0.1864 C 0 0 0 0 0 0 -2.0550 0.5659 -1.5205 C 0 0 0 0 0 0 -2.0876 -0.5014 -0.7792 N 0 0 0 0 0 0 -3.1370 -1.4070 -0.9620 C 0 0 0 0 0 0 -3.1943 -2.5656 -0.1600 C 0 0 0 0 0 0 -4.2422 -3.4918 -0.3258 C 0 0 0 0 0 0 -5.2388 -3.2654 -1.2937 C 0 0 0 0 0 0 -5.1884 -2.1104 -2.0972 C 0 0 0 0 0 0 -4.1394 -1.1803 -1.9322 C 0 0 0 0 0 0 -4.0562 0.0588 -2.7771 C 0 0 0 0 0 0 -4.8981 0.2672 -3.6493 O 0 0 0 0 0 0 -3.0091 0.8920 -2.5265 N 0 0 0 0 0 0 -2.8295 2.0898 -3.3802 C 0 0 0 0 0 0 -1.7337 1.9493 -4.4339 C 0 0 0 0 0 0 -0.9536 3.0766 -4.7716 C 0 0 0 0 0 0 0.0873 2.9650 -5.7131 C 0 0 0 0 0 0 0.3495 1.7278 -6.3305 C 0 0 0 0 0 0 -0.4370 0.6044 -6.0140 C 0 0 0 0 0 0 -1.4776 0.7139 -5.0720 C 0 0 0 0 0 0 4.2248 2.0919 -0.0962 H 0 0 0 0 0 0 4.9572 0.5828 -0.6219 H 0 0 0 0 0 0 4.2279 1.6550 -1.8027 H 0 0 0 0 0 0 2.7597 -0.2849 -1.3344 H 0 0 0 0 0 0 1.7930 -0.6887 0.9349 H 0 0 0 0 0 0 3.5401 -0.7250 0.9956 H 0 0 0 0 0 0 2.6852 0.6941 1.5723 H 0 0 0 0 0 0 1.7430 1.9442 -1.8904 H 0 0 0 0 0 0 1.5842 2.2927 -0.1796 H 0 0 0 0 0 0 -0.4809 3.3275 -0.0473 H 0 0 0 0 0 0 -2.1696 3.1224 -0.4460 H 0 0 0 0 0 0 -1.4420 2.1016 0.7788 H 0 0 0 0 0 0 -2.4405 -2.7555 0.5906 H 0 0 0 0 0 0 -4.2848 -4.3783 0.2913 H 0 0 0 0 0 0 -6.0435 -3.9769 -1.4197 H 0 0 0 0 0 0 -5.9573 -1.9410 -2.8394 H 0 0 0 0 0 0 -3.7433 2.3499 -3.9192 H 0 0 0 0 0 0 -2.6533 2.9705 -2.7628 H 0 0 0 0 0 0 -1.1526 4.0396 -4.3221 H 0 0 0 0 0 0 0.6747 3.8331 -5.9792 H 0 0 0 0 0 0 1.1367 1.6466 -7.0676 H 0 0 0 0 0 0 -0.2545 -0.3373 -6.5134 H 0 0 0 0 0 0 -2.0860 -0.1568 -4.8712 H 0 0 0 0 0 0 0.3100 0.7589 -0.9051 N 0 3 0 0 0 0 0.1438 0.3379 -0.0006 H 0 0 0 0 0 0 0.3739 -0.0025 -1.5680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 49 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03862666 > 5_R_49_8_7_6 > 15.7882 > 0.000100716 > 1 > 5_R_49_8_7_6 > 5_R_49_8_7_6 > ZINC03862666-2178 $$$$ ZINC03862667 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.0867 -2.8882 0.2736 C 0 0 0 0 0 0 -0.0247 -2.2492 -0.9794 C 0 0 0 0 0 0 -0.0433 -0.8427 -1.0549 C 0 0 0 0 0 0 -0.1288 -0.0666 0.1211 C 0 0 0 0 0 0 -0.1821 -0.7139 1.3756 C 0 0 0 0 0 0 -0.1635 -2.1205 1.4513 C 0 0 0 0 0 0 -0.1346 1.4521 0.0275 C 0 0 0 0 0 0 1.2754 1.9915 -0.1735 C 0 0 0 0 0 0 2.1902 1.9948 0.9012 C 0 0 0 0 0 0 3.4951 2.4936 0.7214 C 0 0 0 0 0 0 3.8914 2.9898 -0.5354 C 0 0 0 0 0 0 2.9845 2.9831 -1.6127 C 0 0 0 0 0 0 1.6797 2.4832 -1.4332 C 0 0 0 0 0 0 -0.7682 2.0364 1.1643 O 0 0 0 0 0 0 -1.0703 3.4147 1.0203 C 0 0 0 0 0 0 -1.7294 3.8308 2.3387 C 0 0 1 0 0 0 -1.0906 3.5282 3.1709 H 0 0 0 0 0 0 -2.0532 5.3315 2.4206 C 0 0 0 0 0 0 -3.9845 6.6780 3.2235 C 0 0 0 0 0 0 -5.1013 6.7409 4.2806 C 0 0 0 0 0 0 -4.5213 6.8295 5.6990 C 0 0 0 0 0 0 -3.5422 5.6728 5.9432 C 0 0 0 0 0 0 -2.4498 5.6318 4.8604 C 0 0 0 0 0 0 -2.9651 3.1485 2.4272 O 0 0 0 0 0 0 -0.0692 -3.9675 0.3310 H 0 0 0 0 0 0 0.0419 -2.8391 -1.8826 H 0 0 0 0 0 0 0.0141 -0.3615 -2.0204 H 0 0 0 0 0 0 -0.2319 -0.1341 2.2850 H 0 0 0 0 0 0 -0.2032 -2.6127 2.4125 H 0 0 0 0 0 0 -0.7340 1.7020 -0.8504 H 0 0 0 0 0 0 1.8913 1.6022 1.8623 H 0 0 0 0 0 0 4.1968 2.4856 1.5434 H 0 0 0 0 0 0 4.8955 3.3648 -0.6767 H 0 0 0 0 0 0 3.2945 3.3535 -2.5797 H 0 0 0 0 0 0 0.9952 2.4735 -2.2691 H 0 0 0 0 0 0 -0.1606 3.9954 0.8592 H 0 0 0 0 0 0 -1.7319 3.5863 0.1689 H 0 0 0 0 0 0 -1.1532 5.9315 2.5667 H 0 0 0 0 0 0 -2.4793 5.6407 1.4642 H 0 0 0 0 0 0 -3.4350 7.6211 3.2019 H 0 0 0 0 0 0 -4.4374 6.5532 2.2381 H 0 0 0 0 0 0 -5.7416 5.8604 4.1994 H 0 0 0 0 0 0 -5.7468 7.6006 4.0906 H 0 0 0 0 0 0 -5.3254 6.8046 6.4370 H 0 0 0 0 0 0 -4.0119 7.7853 5.8352 H 0 0 0 0 0 0 -4.0863 4.7265 5.9607 H 0 0 0 0 0 0 -3.0863 5.7764 6.9297 H 0 0 0 0 0 0 -1.8051 4.7703 5.0396 H 0 0 0 0 0 0 -1.8175 6.5184 4.9371 H 0 0 0 0 0 0 -2.7936 2.2503 2.1470 H 0 0 0 0 0 0 -3.0462 5.5578 3.4994 N 0 3 0 0 0 0 -3.5801 4.6912 3.4483 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 51 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03862667 > 16_R_24_15_18_17 > 43.7482 > 0.000113881 > 1 > 16_R_24_15_18_17 > 16_R_24_15_18_17 > ZINC03862667-2179 $$$$ ZINC03862668 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 9.2619 -3.2953 2.8918 C 0 0 0 0 0 0 8.7055 -3.4236 4.1791 C 0 0 0 0 0 0 8.0590 -2.3260 4.7806 C 0 0 0 0 0 0 7.9636 -1.0959 4.0948 C 0 0 0 0 0 0 8.5278 -0.9711 2.8072 C 0 0 0 0 0 0 9.1749 -2.0683 2.2064 C 0 0 0 0 0 0 7.2608 0.0932 4.7366 C 0 0 0 0 0 0 8.2594 1.1790 5.1145 C 0 0 0 0 0 0 8.3360 2.3852 4.3824 C 0 0 0 0 0 0 9.2730 3.3751 4.7386 C 0 0 0 0 0 0 10.1417 3.1645 5.8263 C 0 0 0 0 0 0 10.0750 1.9627 6.5563 C 0 0 0 0 0 0 9.1380 0.9732 6.2003 C 0 0 0 0 0 0 6.2245 0.6029 3.8989 O 0 0 0 0 0 0 5.1112 -0.2645 3.7545 C 0 0 0 0 0 0 4.1440 0.4584 2.8118 C 0 0 2 0 0 0 3.9597 1.4669 3.1871 H 0 0 0 0 0 0 2.8205 -0.2919 2.5891 C 0 0 0 0 0 0 1.3916 -0.7965 0.6162 C 0 0 0 0 0 0 0.8984 -0.2457 -0.7336 C 0 0 0 0 0 0 0.0876 1.0442 -0.5462 C 0 0 0 0 0 0 0.9057 2.0726 0.2471 C 0 0 0 0 0 0 1.3940 1.4835 1.5819 C 0 0 0 0 0 0 4.7743 0.5387 1.5482 O 0 0 0 0 0 0 9.7657 -4.1355 2.4345 H 0 0 0 0 0 0 8.7835 -4.3632 4.7079 H 0 0 0 0 0 0 7.6436 -2.4329 5.7722 H 0 0 0 0 0 0 8.4749 -0.0264 2.2860 H 0 0 0 0 0 0 9.6146 -1.9671 1.2243 H 0 0 0 0 0 0 6.8030 -0.2318 5.6731 H 0 0 0 0 0 0 7.6798 2.5577 3.5430 H 0 0 0 0 0 0 9.3292 4.2963 4.1765 H 0 0 0 0 0 0 10.8626 3.9226 6.0984 H 0 0 0 0 0 0 10.7463 1.7986 7.3874 H 0 0 0 0 0 0 9.1002 0.0505 6.7610 H 0 0 0 0 0 0 4.6432 -0.4333 4.7258 H 0 0 0 0 0 0 5.4010 -1.2360 3.3496 H 0 0 0 0 0 0 2.1656 -0.2234 3.4595 H 0 0 0 0 0 0 3.0479 -1.3513 2.4553 H 0 0 0 0 0 0 0.5436 -1.1293 1.2179 H 0 0 0 0 0 0 2.0137 -1.6747 0.4333 H 0 0 0 0 0 0 0.2889 -0.9952 -1.2421 H 0 0 0 0 0 0 1.7486 -0.0534 -1.3908 H 0 0 0 0 0 0 -0.1952 1.4557 -1.5170 H 0 0 0 0 0 0 -0.8458 0.8260 -0.0238 H 0 0 0 0 0 0 1.7582 2.4045 -0.3487 H 0 0 0 0 0 0 0.3017 2.9631 0.4308 H 0 0 0 0 0 0 0.5413 1.2827 2.2334 H 0 0 0 0 0 0 2.0110 2.2245 2.0920 H 0 0 0 0 0 0 5.6880 0.7586 1.7235 H 0 0 0 0 0 0 2.1649 0.2297 1.3647 N 0 3 0 0 0 0 2.9811 0.4684 0.8030 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 51 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03862668 > 16_S_24_15_18_17 > 43.9861 > 9.05374e-05 > 1 > 16_S_24_15_18_17 > 16_S_24_15_18_17 > ZINC03862668-2180 $$$$ ZINC03862669 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.7987 1.2154 3.4091 C 0 0 0 0 0 0 3.4383 2.6529 3.7973 C 0 0 0 0 0 0 2.0454 3.0653 3.2795 C 0 0 0 0 0 0 1.7307 4.4786 3.5942 N 0 0 0 0 0 0 1.1547 4.7605 4.7956 C 0 0 0 0 0 0 0.9055 3.9048 5.6439 O 0 0 0 0 0 0 0.8357 6.2042 5.0602 C 0 0 0 0 0 0 0.2206 6.6099 6.2643 C 0 0 0 0 0 0 -0.0684 7.9702 6.4842 C 0 0 0 0 0 0 0.2563 8.9250 5.5021 C 0 0 0 0 0 0 0.8708 8.5228 4.3005 C 0 0 0 0 0 0 1.1641 7.1620 4.0739 C 0 0 0 0 0 0 1.7795 6.7867 2.8757 N 0 0 0 0 0 0 2.0343 5.5269 2.6806 C 0 0 0 0 0 0 2.7358 5.1497 1.3605 C 0 0 1 0 0 0 3.3904 4.2895 1.4913 H 0 0 0 0 0 0 1.7088 4.8304 0.2507 C 0 0 0 0 0 0 2.3448 4.2688 -1.0316 C 0 0 0 0 0 0 4.8971 6.4033 1.6151 C 0 0 0 0 0 0 5.6601 7.5155 0.9913 C 0 0 0 0 0 0 6.3250 8.6055 1.4790 C 0 0 0 0 0 0 6.8257 9.3042 0.3457 C 0 0 0 0 0 0 6.4232 8.5940 -0.7493 C 0 0 0 0 0 0 5.7006 7.5027 -0.3713 O 0 0 0 0 0 0 3.8292 1.0831 2.3273 H 0 0 0 0 0 0 4.7769 0.9378 3.8042 H 0 0 0 0 0 0 3.0742 0.5055 3.8116 H 0 0 0 0 0 0 4.2137 3.3240 3.4298 H 0 0 0 0 0 0 3.4600 2.7351 4.8863 H 0 0 0 0 0 0 1.3012 2.4077 3.7367 H 0 0 0 0 0 0 1.9402 2.8311 2.2223 H 0 0 0 0 0 0 -0.0330 5.8794 7.0211 H 0 0 0 0 0 0 -0.5415 8.2801 7.4059 H 0 0 0 0 0 0 0.0304 9.9684 5.6726 H 0 0 0 0 0 0 1.1095 9.2705 3.5578 H 0 0 0 0 0 0 0.9823 4.0997 0.6114 H 0 0 0 0 0 0 1.1197 5.7177 0.0086 H 0 0 0 0 0 0 1.5722 4.0133 -1.7593 H 0 0 0 0 0 0 3.0129 4.9810 -1.5163 H 0 0 0 0 0 0 2.9085 3.3554 -0.8339 H 0 0 0 0 0 0 5.4668 5.4771 1.5226 H 0 0 0 0 0 0 4.7576 6.5964 2.6802 H 0 0 0 0 0 0 6.4480 8.8747 2.5198 H 0 0 0 0 0 0 7.4116 10.2139 0.3312 H 0 0 0 0 0 0 6.5618 8.7238 -1.8151 H 0 0 0 0 0 0 3.5966 6.2782 0.9288 N 0 3 0 0 0 0 3.0793 7.1333 1.0946 H 0 0 0 0 0 0 3.7937 6.2075 -0.0591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 46 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 46 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03862669 > 15_R_46_14_17_16 > 8.19569 > 9.71179e-05 > 1 > 15_R_46_14_17_16 > 15_R_46_14_17_16 > ZINC03862669-2181 $$$$ ZINC03862670 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3737 -6.3871 -0.6409 C 0 0 0 0 0 0 -0.1727 -5.7007 0.7139 C 0 0 0 0 0 0 -1.3966 -4.8627 1.1318 C 0 0 0 0 0 0 -1.1876 -4.1576 2.4172 N 0 0 0 0 0 0 -1.5612 -4.7895 3.5642 C 0 0 0 0 0 0 -1.9019 -5.9712 3.6052 O 0 0 0 0 0 0 -1.6050 -3.9434 4.8042 C 0 0 0 0 0 0 -2.0456 -4.4711 6.0371 C 0 0 0 0 0 0 -2.0941 -3.6477 7.1782 C 0 0 0 0 0 0 -1.7035 -2.2982 7.0879 C 0 0 0 0 0 0 -1.2628 -1.7701 5.8590 C 0 0 0 0 0 0 -1.2120 -2.5886 4.7118 C 0 0 0 0 0 0 -0.7515 -2.0482 3.5068 N 0 0 0 0 0 0 -0.7020 -2.8202 2.4640 C 0 0 0 0 0 0 -0.0872 -2.2127 1.1887 C 0 0 2 0 0 0 -0.0537 -2.9128 0.3594 H 0 0 0 0 0 0 1.3714 -1.7264 1.4136 C 0 0 0 0 0 0 2.3830 -2.8520 1.6853 C 0 0 0 0 0 0 -0.7757 -0.5016 -0.5258 C 0 0 0 0 0 0 -1.9481 0.3553 -0.8430 C 0 0 0 0 0 0 -2.0994 1.6124 -1.3576 C 0 0 0 0 0 0 -3.4994 1.8626 -1.3877 C 0 0 0 0 0 0 -4.0987 0.7437 -0.8834 C 0 0 0 0 0 0 -3.1629 -0.1839 -0.5372 O 0 0 0 0 0 0 -1.2358 -7.0557 -0.6205 H 0 0 0 0 0 0 -0.5286 -5.6650 -1.4427 H 0 0 0 0 0 0 0.4967 -6.9902 -0.9035 H 0 0 0 0 0 0 0.7293 -5.0935 0.6717 H 0 0 0 0 0 0 0.0176 -6.4668 1.4689 H 0 0 0 0 0 0 -2.2522 -5.5387 1.2133 H 0 0 0 0 0 0 -1.7159 -4.1891 0.3378 H 0 0 0 0 0 0 -2.3491 -5.5069 6.1105 H 0 0 0 0 0 0 -2.4307 -4.0522 8.1229 H 0 0 0 0 0 0 -1.7390 -1.6689 7.9662 H 0 0 0 0 0 0 -0.9589 -0.7342 5.8105 H 0 0 0 0 0 0 1.7296 -1.1869 0.5368 H 0 0 0 0 0 0 1.4166 -1.0112 2.2377 H 0 0 0 0 0 0 2.1281 -3.4324 2.5734 H 0 0 0 0 0 0 2.4604 -3.5393 0.8423 H 0 0 0 0 0 0 3.3799 -2.4403 1.8515 H 0 0 0 0 0 0 -0.6917 -1.2878 -1.2781 H 0 0 0 0 0 0 0.1419 0.0870 -0.5623 H 0 0 0 0 0 0 -1.3099 2.2774 -1.6816 H 0 0 0 0 0 0 -4.0085 2.7510 -1.7379 H 0 0 0 0 0 0 -5.1303 0.4625 -0.7133 H 0 0 0 0 0 0 -0.9707 -1.0848 0.8138 N 0 3 0 0 0 0 -0.9036 -0.3649 1.5210 H 0 0 0 0 0 0 -1.9293 -1.4090 0.8296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 46 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 46 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03862670 > 15_S_46_14_17_16 > 13.4249 > 6.97723e-05 > 1 > 15_S_46_14_17_16 > 15_S_46_14_17_16 > ZINC03862670-2182 $$$$ ZINC03862671 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.7210 2.6705 2.4384 C 0 0 0 0 0 0 0.1631 1.2446 2.2674 C 0 0 0 0 0 0 -1.3092 1.1604 1.7828 C 0 0 1 0 0 0 -1.5354 0.1224 1.5436 H 0 0 0 0 0 0 -2.3204 1.6752 2.8322 C 0 0 0 0 0 0 -2.7884 2.8798 2.6879 N 0 0 0 0 0 0 -3.6341 3.3818 3.6817 C 0 0 0 0 0 0 -4.1513 4.6873 3.5507 C 0 0 0 0 0 0 -4.9931 5.2197 4.5461 C 0 0 0 0 0 0 -5.3219 4.4515 5.6789 C 0 0 0 0 0 0 -4.8090 3.1477 5.8167 C 0 0 0 0 0 0 -3.9654 2.6112 4.8199 C 0 0 0 0 0 0 -3.4138 1.2175 4.9324 C 0 0 0 0 0 0 -3.6809 0.5281 5.9173 O 0 0 0 0 0 0 -2.6315 0.7909 3.9011 N 0 0 0 0 0 0 -2.2230 -0.5767 3.8932 C 0 0 0 0 0 0 -1.1495 -1.0059 4.7072 C 0 0 0 0 0 0 -0.7354 -2.3508 4.6777 C 0 0 0 0 0 0 -1.3967 -3.2751 3.8471 C 0 0 0 0 0 0 -2.4819 -2.8587 3.0529 C 0 0 0 0 0 0 -2.8995 -1.5144 3.0775 C 0 0 0 0 0 0 -0.8885 1.3370 -0.6961 C 0 0 0 0 0 0 -1.1784 2.2049 -1.9352 C 0 0 0 0 0 0 -0.5514 3.6062 -1.8195 C 0 0 0 0 0 0 -0.6883 1.5072 -3.2129 C 0 0 0 0 0 0 0.7561 3.2224 1.4989 H 0 0 0 0 0 0 1.7438 2.6321 2.8180 H 0 0 0 0 0 0 0.1431 3.2554 3.1560 H 0 0 0 0 0 0 0.8116 0.6932 1.5856 H 0 0 0 0 0 0 0.2700 0.7243 3.2189 H 0 0 0 0 0 0 -3.9067 5.2949 2.6913 H 0 0 0 0 0 0 -5.3875 6.2211 4.4441 H 0 0 0 0 0 0 -5.9680 4.8617 6.4431 H 0 0 0 0 0 0 -5.0667 2.5606 6.6884 H 0 0 0 0 0 0 -0.6453 -0.3146 5.3688 H 0 0 0 0 0 0 0.0798 -2.6805 5.3071 H 0 0 0 0 0 0 -1.0862 -4.3111 3.8392 H 0 0 0 0 0 0 -3.0050 -3.5807 2.4410 H 0 0 0 0 0 0 -3.7534 -1.2214 2.4830 H 0 0 0 0 0 0 0.1900 1.2324 -0.5674 H 0 0 0 0 0 0 -1.2866 0.3318 -0.8487 H 0 0 0 0 0 0 -2.2589 2.3258 -2.0367 H 0 0 0 0 0 0 0.5326 3.5548 -1.7031 H 0 0 0 0 0 0 -0.7472 4.1929 -2.7192 H 0 0 0 0 0 0 -0.9530 4.1781 -0.9829 H 0 0 0 0 0 0 -1.1580 0.5313 -3.3449 H 0 0 0 0 0 0 -0.9248 2.0967 -4.1004 H 0 0 0 0 0 0 0.3922 1.3553 -3.2029 H 0 0 0 0 0 0 -1.4991 1.9181 0.5189 N 0 3 0 0 0 0 -1.1419 2.8512 0.6721 H 0 0 0 0 0 0 -2.4954 2.0128 0.3736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 49 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03862671 > 3_S_49_5_2_4 > 51.7639 > 7.77765e-05 > 1 > 3_S_49_5_2_4 > 3_S_49_5_2_4 > ZINC03862671-2183 $$$$ ZINC03862672 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.5591 3.1730 1.7837 C 0 0 0 0 0 0 -2.4536 2.4978 2.6118 C 0 0 0 0 0 0 -1.3966 1.7684 1.7539 C 0 0 2 0 0 0 -1.9180 1.1271 1.0439 H 0 0 0 0 0 0 -0.4149 0.9655 2.6348 C 0 0 0 0 0 0 0.6646 1.5670 3.0395 N 0 0 0 0 0 0 1.5434 0.8557 3.8622 C 0 0 0 0 0 0 2.7234 1.4829 4.3128 C 0 0 0 0 0 0 3.6216 0.7885 5.1459 C 0 0 0 0 0 0 3.3459 -0.5362 5.5341 C 0 0 0 0 0 0 2.1698 -1.1688 5.0885 C 0 0 0 0 0 0 1.2675 -0.4753 4.2531 C 0 0 0 0 0 0 0.0072 -1.1267 3.7553 C 0 0 0 0 0 0 -0.2583 -2.2846 4.0795 O 0 0 0 0 0 0 -0.7829 -0.3708 2.9430 N 0 0 0 0 0 0 -1.9457 -0.9755 2.3837 C 0 0 0 0 0 0 -1.8846 -1.5729 1.1031 C 0 0 0 0 0 0 -3.0426 -2.1355 0.5335 C 0 0 0 0 0 0 -4.2604 -2.1093 1.2395 C 0 0 0 0 0 0 -4.3203 -1.5312 2.5219 C 0 0 0 0 0 0 -3.1655 -0.9685 3.0973 C 0 0 0 0 0 0 -0.0209 2.2463 -0.2849 C 0 0 0 0 0 0 0.9348 3.2806 -0.9073 C 0 0 0 0 0 0 2.1402 3.5705 0.0060 C 0 0 0 0 0 0 1.4153 2.8124 -2.2890 C 0 0 0 0 0 0 -4.3067 3.6215 2.4407 H 0 0 0 0 0 0 -3.1801 3.9695 1.1435 H 0 0 0 0 0 0 -4.0832 2.4515 1.1542 H 0 0 0 0 0 0 -1.9792 3.2345 3.2637 H 0 0 0 0 0 0 -2.9343 1.7871 3.2857 H 0 0 0 0 0 0 2.9511 2.5005 4.0294 H 0 0 0 0 0 0 4.5246 1.2720 5.4917 H 0 0 0 0 0 0 4.0359 -1.0679 6.1749 H 0 0 0 0 0 0 1.9627 -2.1873 5.3897 H 0 0 0 0 0 0 -0.9529 -1.6244 0.5573 H 0 0 0 0 0 0 -2.9975 -2.6066 -0.4388 H 0 0 0 0 0 0 -5.1459 -2.5550 0.8071 H 0 0 0 0 0 0 -5.2521 -1.5367 3.0708 H 0 0 0 0 0 0 -3.2247 -0.5487 4.0922 H 0 0 0 0 0 0 0.5221 1.3185 -0.0929 H 0 0 0 0 0 0 -0.8197 2.0023 -0.9884 H 0 0 0 0 0 0 0.3930 4.2161 -1.0613 H 0 0 0 0 0 0 1.8486 4.0039 0.9627 H 0 0 0 0 0 0 2.7176 2.6671 0.2108 H 0 0 0 0 0 0 2.8203 4.2832 -0.4644 H 0 0 0 0 0 0 0.5804 2.6464 -2.9714 H 0 0 0 0 0 0 2.0637 3.5568 -2.7546 H 0 0 0 0 0 0 1.9823 1.8820 -2.2273 H 0 0 0 0 0 0 -0.6259 2.7597 0.9641 N 0 3 0 0 0 0 0.1247 3.0707 1.5712 H 0 0 0 0 0 0 -1.2214 3.5441 0.7447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 49 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03862672 > 3_R_49_5_2_4 > 49.3956 > 7.26652e-05 > 1 > 3_R_49_5_2_4 > 3_R_49_5_2_4 > ZINC03862672-2184 $$$$ ZINC03862673 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.6357 0.0593 -4.2360 C 0 0 0 0 0 0 -1.8017 0.2554 -3.2534 C 0 0 0 0 0 0 -1.3897 0.9478 -1.9358 C 0 0 1 0 0 0 -0.8194 1.8420 -2.1856 H 0 0 0 0 0 0 -2.6220 1.2785 -1.0659 C 0 0 0 0 0 0 -3.0165 0.3817 -0.2109 N 0 0 0 0 0 0 -4.1489 0.6630 0.5597 C 0 0 0 0 0 0 -4.5972 -0.2907 1.4968 C 0 0 0 0 0 0 -5.7377 -0.0322 2.2813 C 0 0 0 0 0 0 -6.4374 1.1803 2.1336 C 0 0 0 0 0 0 -5.9961 2.1372 1.1999 C 0 0 0 0 0 0 -4.8529 1.8809 0.4122 C 0 0 0 0 0 0 -4.3534 2.8863 -0.5880 C 0 0 0 0 0 0 -4.9464 3.9551 -0.7369 O 0 0 0 0 0 0 -3.2338 2.5412 -1.2825 N 0 0 0 0 0 0 -2.6788 3.4955 -2.1829 C 0 0 0 0 0 0 -1.6600 4.3715 -1.7431 C 0 0 0 0 0 0 -1.0775 5.2823 -2.6443 C 0 0 0 0 0 0 -1.5111 5.3279 -3.9846 C 0 0 0 0 0 0 -2.5401 4.4680 -4.4186 C 0 0 0 0 0 0 -3.1268 3.5567 -3.5211 C 0 0 0 0 0 0 -0.8983 6.3236 -4.9486 C 0 0 0 0 0 0 0.4305 0.7390 -0.2274 C 0 0 0 0 0 0 1.1558 -0.2734 0.6777 C 0 0 0 0 0 0 2.2346 0.4261 1.5181 C 0 0 0 0 0 0 0.1755 -1.0304 1.5926 C 0 0 0 0 0 0 -0.1671 1.0109 -4.4938 H 0 0 0 0 0 0 0.1363 -0.6050 -3.8478 H 0 0 0 0 0 0 -0.9939 -0.3800 -5.1690 H 0 0 0 0 0 0 -2.2792 -0.7057 -3.0508 H 0 0 0 0 0 0 -2.5622 0.8518 -3.7595 H 0 0 0 0 0 0 -4.0764 -1.2292 1.6223 H 0 0 0 0 0 0 -6.0806 -0.7656 2.9977 H 0 0 0 0 0 0 -7.3138 1.3771 2.7357 H 0 0 0 0 0 0 -6.5374 3.0677 1.0904 H 0 0 0 0 0 0 -1.3300 4.3685 -0.7138 H 0 0 0 0 0 0 -0.3095 5.9618 -2.3009 H 0 0 0 0 0 0 -2.8950 4.5186 -5.4389 H 0 0 0 0 0 0 -3.9292 2.9202 -3.8680 H 0 0 0 0 0 0 -1.4651 7.2553 -4.9362 H 0 0 0 0 0 0 0.1341 6.5488 -4.6792 H 0 0 0 0 0 0 -0.9024 5.9361 -5.9679 H 0 0 0 0 0 0 1.1573 1.3151 -0.8041 H 0 0 0 0 0 0 -0.1162 1.4538 0.3912 H 0 0 0 0 0 0 1.6689 -1.0055 0.0506 H 0 0 0 0 0 0 1.8055 1.1720 2.1892 H 0 0 0 0 0 0 2.7800 -0.2898 2.1355 H 0 0 0 0 0 0 2.9707 0.9305 0.8903 H 0 0 0 0 0 0 -0.3821 -0.3491 2.2379 H 0 0 0 0 0 0 -0.5464 -1.6263 1.0341 H 0 0 0 0 0 0 0.7106 -1.7219 2.2463 H 0 0 0 0 0 0 -0.4888 0.0567 -1.1649 N 0 3 0 0 0 0 0.0504 -0.5047 -1.8068 H 0 0 0 0 0 0 -1.0976 -0.5476 -0.6237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 52 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03862673 > 3_S_52_5_2_4 > 46.59 > 0.000114489 > 1 > 3_S_52_5_2_4 > 3_S_52_5_2_4 > ZINC03862673-2185 $$$$ ZINC03862674 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.2149 5.4604 -0.7141 C 0 0 0 0 0 0 -0.3549 5.2984 0.7048 C 0 0 0 0 0 0 -0.6952 3.8370 1.0707 C 0 0 2 0 0 0 -1.2981 3.4195 0.2649 H 0 0 0 0 0 0 -1.4209 3.7537 2.4308 C 0 0 0 0 0 0 -0.6908 3.6241 3.4988 N 0 0 0 0 0 0 -1.3405 3.5840 4.7368 C 0 0 0 0 0 0 -0.5734 3.4456 5.9121 C 0 0 0 0 0 0 -1.2043 3.4078 7.1705 C 0 0 0 0 0 0 -2.6053 3.5088 7.2623 C 0 0 0 0 0 0 -3.3779 3.6481 6.0936 C 0 0 0 0 0 0 -2.7481 3.6863 4.8307 C 0 0 0 0 0 0 -3.5471 3.8282 3.5650 C 0 0 0 0 0 0 -4.7741 3.9171 3.6168 O 0 0 0 0 0 0 -2.8378 3.8417 2.4024 N 0 0 0 0 0 0 -3.5585 3.8972 1.1748 C 0 0 0 0 0 0 -3.9201 5.1436 0.6169 C 0 0 0 0 0 0 -4.5878 5.1933 -0.6208 C 0 0 0 0 0 0 -4.9057 4.0019 -1.3034 C 0 0 0 0 0 0 -4.5638 2.7569 -0.7380 C 0 0 0 0 0 0 -3.8945 2.7017 0.4989 C 0 0 0 0 0 0 -5.6453 4.0595 -2.6247 C 0 0 0 0 0 0 0.3958 1.5875 0.8956 C 0 0 0 0 0 0 1.7436 0.8512 1.0092 C 0 0 0 0 0 0 1.5390 -0.6690 0.9282 C 0 0 0 0 0 0 2.7486 1.3114 -0.0623 C 0 0 0 0 0 0 0.3814 6.5155 -0.9392 H 0 0 0 0 0 0 -0.4779 5.0816 -1.4678 H 0 0 0 0 0 0 1.1705 4.9528 -0.8459 H 0 0 0 0 0 0 0.3386 5.7262 1.4318 H 0 0 0 0 0 0 -1.2543 5.9124 0.7712 H 0 0 0 0 0 0 0.5035 3.3708 5.8634 H 0 0 0 0 0 0 -0.6139 3.3034 8.0700 H 0 0 0 0 0 0 -3.0886 3.4809 8.2293 H 0 0 0 0 0 0 -4.4545 3.7257 6.1697 H 0 0 0 0 0 0 -3.7038 6.0678 1.1349 H 0 0 0 0 0 0 -4.8726 6.1498 -1.0375 H 0 0 0 0 0 0 -4.8334 1.8404 -1.2448 H 0 0 0 0 0 0 -3.6621 1.7368 0.9269 H 0 0 0 0 0 0 -6.7222 4.0618 -2.4520 H 0 0 0 0 0 0 -5.3875 4.9624 -3.1793 H 0 0 0 0 0 0 -5.4021 3.2002 -3.2504 H 0 0 0 0 0 0 -0.3075 1.1735 1.6212 H 0 0 0 0 0 0 -0.0377 1.4215 -0.0929 H 0 0 0 0 0 0 2.1761 1.0589 1.9902 H 0 0 0 0 0 0 1.1155 -0.9710 -0.0311 H 0 0 0 0 0 0 2.4841 -1.2016 1.0478 H 0 0 0 0 0 0 0.8708 -1.0278 1.7125 H 0 0 0 0 0 0 2.3695 1.1401 -1.0713 H 0 0 0 0 0 0 3.0040 2.3672 0.0275 H 0 0 0 0 0 0 3.6854 0.7572 0.0236 H 0 0 0 0 0 0 0.5534 3.0387 1.1394 N 0 3 0 0 0 0 0.9272 3.1748 2.0720 H 0 0 0 0 0 0 1.2070 3.4044 0.4634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 52 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03862674 > 3_R_52_5_2_4 > 46.8866 > 7.80109e-05 > 1 > 3_R_52_5_2_4 > 3_R_52_5_2_4 > ZINC03862674-2186 $$$$ ZINC03862675 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.6582 3.8296 -0.4770 C 0 0 0 0 0 0 1.3307 3.1035 -0.3945 C 0 0 0 0 0 0 0.8372 2.6709 0.8527 C 0 0 0 0 0 0 -0.3856 1.9781 0.9279 C 0 0 0 0 0 0 -1.1273 1.7209 -0.2485 C 0 0 0 0 0 0 -0.6193 2.1353 -1.5000 C 0 0 0 0 0 0 0.6032 2.8287 -1.5698 C 0 0 0 0 0 0 -2.3827 1.0497 -0.1680 N 0 0 0 0 0 0 -2.4061 -0.2935 -0.3954 C 0 0 0 0 0 0 -1.4231 -0.9426 -0.7542 O 0 0 0 0 0 0 -3.7238 -0.9835 -0.1775 C 0 0 0 0 0 0 -3.8603 -2.3765 -0.3625 C 0 0 0 0 0 0 -5.1042 -2.9980 -0.1425 C 0 0 0 0 0 0 -6.2118 -2.2293 0.2622 C 0 0 0 0 0 0 -6.0785 -0.8396 0.4471 C 0 0 0 0 0 0 -4.8355 -0.2100 0.2293 C 0 0 0 0 0 0 -4.7298 1.1727 0.4100 N 0 0 0 0 0 0 -3.5738 1.7304 0.2028 C 0 0 0 0 0 0 -3.4790 3.2647 0.3339 C 0 0 1 0 0 0 -2.5194 3.5516 0.7616 H 0 0 0 0 0 0 -3.6474 3.9565 -1.0360 C 0 0 0 0 0 0 -4.3877 5.1083 1.7924 C 0 0 0 0 0 0 -5.4656 5.4269 2.8460 C 0 0 0 0 0 0 -5.2158 6.8046 3.4779 C 0 0 0 0 0 0 -6.8877 5.3598 2.2603 C 0 0 0 0 0 0 3.4684 3.1145 -0.6239 H 0 0 0 0 0 0 2.6693 4.5327 -1.3105 H 0 0 0 0 0 0 2.8589 4.3893 0.4371 H 0 0 0 0 0 0 1.4087 2.8524 1.7527 H 0 0 0 0 0 0 -0.7325 1.6318 1.8913 H 0 0 0 0 0 0 -1.1514 1.9143 -2.4152 H 0 0 0 0 0 0 0.9916 3.1333 -2.5322 H 0 0 0 0 0 0 -3.0118 -2.9721 -0.6726 H 0 0 0 0 0 0 -5.2079 -4.0649 -0.2851 H 0 0 0 0 0 0 -7.1661 -2.7093 0.4284 H 0 0 0 0 0 0 -6.9419 -0.2666 0.7535 H 0 0 0 0 0 0 -2.9150 3.5979 -1.7594 H 0 0 0 0 0 0 -4.6327 3.7709 -1.4672 H 0 0 0 0 0 0 -3.5073 5.0357 -0.9733 H 0 0 0 0 0 0 -3.3965 5.2372 2.2321 H 0 0 0 0 0 0 -4.4602 5.8179 0.9666 H 0 0 0 0 0 0 -5.3982 4.6938 3.6525 H 0 0 0 0 0 0 -5.2765 7.6061 2.7399 H 0 0 0 0 0 0 -5.9512 7.0223 4.2544 H 0 0 0 0 0 0 -4.2322 6.8609 3.9467 H 0 0 0 0 0 0 -7.0190 6.0654 1.4381 H 0 0 0 0 0 0 -7.1448 4.3655 1.8952 H 0 0 0 0 0 0 -7.6307 5.6139 3.0189 H 0 0 0 0 0 0 -4.5175 3.7217 1.2941 N 0 3 0 0 0 0 -4.4869 3.0927 2.0854 H 0 0 0 0 0 0 -5.4222 3.5902 0.8618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 49 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03862675 > 19_R_49_18_21_20 > 43.0806 > 0.00013496 > 1 > 19_R_49_18_21_20 > 19_R_49_18_21_20 > ZINC03862675-2187 $$$$ ZINC03862676 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.1478 -5.3699 0.2033 C 0 0 0 0 0 0 1.9131 -4.5076 0.0334 C 0 0 0 0 0 0 1.8940 -3.4795 -0.9305 C 0 0 0 0 0 0 0.7418 -2.6889 -1.0987 C 0 0 0 0 0 0 -0.3975 -2.9168 -0.2923 C 0 0 0 0 0 0 -0.3825 -3.9601 0.6603 C 0 0 0 0 0 0 0.7723 -4.7471 0.8255 C 0 0 0 0 0 0 -1.5524 -2.0934 -0.4396 N 0 0 0 0 0 0 -2.5709 -2.5534 -1.2190 C 0 0 0 0 0 0 -2.5902 -3.6758 -1.7254 O 0 0 0 0 0 0 -3.7119 -1.6033 -1.4541 C 0 0 0 0 0 0 -4.8109 -1.9647 -2.2632 C 0 0 0 0 0 0 -5.8613 -1.0513 -2.4739 C 0 0 0 0 0 0 -5.8147 0.2228 -1.8773 C 0 0 0 0 0 0 -4.7198 0.5857 -1.0695 C 0 0 0 0 0 0 -3.6635 -0.3236 -0.8543 C 0 0 0 0 0 0 -2.5915 0.0557 -0.0403 N 0 0 0 0 0 0 -1.6298 -0.7997 0.1435 C 0 0 0 0 0 0 -0.4846 -0.4042 1.0986 C 0 0 2 0 0 0 0.4655 -0.7892 0.7312 H 0 0 0 0 0 0 -0.7285 -0.9418 2.5249 C 0 0 0 0 0 0 0.8859 1.6302 1.6710 C 0 0 0 0 0 0 0.9486 3.1597 1.4979 C 0 0 0 0 0 0 2.1657 3.7392 2.2344 C 0 0 0 0 0 0 0.9750 3.5766 0.0160 C 0 0 0 0 0 0 3.7865 -4.9698 0.9909 H 0 0 0 0 0 0 2.8740 -6.3914 0.4703 H 0 0 0 0 0 0 3.7271 -5.4132 -0.7197 H 0 0 0 0 0 0 2.7587 -3.3094 -1.5572 H 0 0 0 0 0 0 0.7388 -1.9245 -1.8629 H 0 0 0 0 0 0 -1.2556 -4.1751 1.2611 H 0 0 0 0 0 0 0.7741 -5.5491 1.5511 H 0 0 0 0 0 0 -4.8511 -2.9425 -2.7249 H 0 0 0 0 0 0 -6.7031 -1.3294 -3.0933 H 0 0 0 0 0 0 -6.6238 0.9211 -2.0395 H 0 0 0 0 0 0 -4.7052 1.5667 -0.6167 H 0 0 0 0 0 0 -1.6317 -0.5206 2.9697 H 0 0 0 0 0 0 -0.8510 -2.0250 2.5302 H 0 0 0 0 0 0 0.1052 -0.7276 3.1938 H 0 0 0 0 0 0 0.9414 1.3819 2.7322 H 0 0 0 0 0 0 1.7520 1.1670 1.1936 H 0 0 0 0 0 0 0.0623 3.6025 1.9572 H 0 0 0 0 0 0 3.1044 3.3568 1.8303 H 0 0 0 0 0 0 2.1963 4.8271 2.1521 H 0 0 0 0 0 0 2.1431 3.5017 3.2991 H 0 0 0 0 0 0 1.8345 3.1538 -0.5072 H 0 0 0 0 0 0 0.0736 3.2804 -0.5204 H 0 0 0 0 0 0 1.0486 4.6619 -0.0782 H 0 0 0 0 0 0 -0.3622 1.0769 1.1024 N 0 3 0 0 0 0 -1.1708 1.4598 1.5736 H 0 0 0 0 0 0 -0.4254 1.3791 0.1392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 49 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03862676 > 19_S_49_18_21_20 > 43.0403 > 7.54429e-05 > 1 > 19_S_49_18_21_20 > 19_S_49_18_21_20 > ZINC03862676-2188 $$$$ ZINC03862677 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.2004 5.0460 -0.4728 C 0 0 0 0 0 0 -0.0480 3.5522 -0.2336 C 0 0 0 0 0 0 -1.2038 2.7438 -0.2091 C 0 0 0 0 0 0 -1.0974 1.3506 -0.0424 C 0 0 0 0 0 0 0.1678 0.7509 0.0881 C 0 0 0 0 0 0 1.3277 1.5461 0.0683 C 0 0 0 0 0 0 1.2282 2.9491 -0.0737 C 0 0 0 0 0 0 2.4166 3.7387 -0.0370 N 0 0 0 0 0 0 3.0974 3.9298 -1.2015 C 0 0 0 0 0 0 2.7800 3.4097 -2.2716 O 0 0 0 0 0 0 4.2860 4.8476 -1.1351 C 0 0 0 0 0 0 5.0523 5.1375 -2.2847 C 0 0 0 0 0 0 6.1560 6.0068 -2.1951 C 0 0 0 0 0 0 6.4949 6.5868 -0.9580 C 0 0 0 0 0 0 5.7323 6.2992 0.1904 C 0 0 0 0 0 0 4.6247 5.4300 0.1083 C 0 0 0 0 0 0 3.8867 5.1542 1.2638 N 0 0 0 0 0 0 2.8708 4.3494 1.1630 C 0 0 0 0 0 0 2.0897 4.0109 2.4493 C 0 0 1 0 0 0 1.0327 3.8668 2.2291 H 0 0 0 0 0 0 2.6409 2.7371 3.1242 C 0 0 0 0 0 0 1.2052 5.1936 4.4879 C 0 0 0 0 0 0 1.2920 6.5128 5.2787 C 0 0 0 0 0 0 0.9155 7.7323 4.4176 C 0 0 0 0 0 0 0.4052 6.4531 6.5315 C 0 0 0 0 0 0 0.3817 5.3520 -1.3435 H 0 0 0 0 0 0 -1.2399 5.3088 -0.6744 H 0 0 0 0 0 0 0.1280 5.6238 0.3893 H 0 0 0 0 0 0 -2.1840 3.1808 -0.3419 H 0 0 0 0 0 0 -1.9878 0.7368 -0.0421 H 0 0 0 0 0 0 0.2469 -0.3230 0.1870 H 0 0 0 0 0 0 2.2929 1.0653 0.1499 H 0 0 0 0 0 0 4.7960 4.6943 -3.2381 H 0 0 0 0 0 0 6.7432 6.2274 -3.0760 H 0 0 0 0 0 0 7.3445 7.2519 -0.8920 H 0 0 0 0 0 0 6.0117 6.7506 1.1316 H 0 0 0 0 0 0 2.0559 2.4482 3.9975 H 0 0 0 0 0 0 2.6191 1.8830 2.4475 H 0 0 0 0 0 0 3.6778 2.8607 3.4416 H 0 0 0 0 0 0 0.1903 5.0546 4.1096 H 0 0 0 0 0 0 1.4099 4.3546 5.1551 H 0 0 0 0 0 0 2.3186 6.6484 5.6256 H 0 0 0 0 0 0 -0.1002 7.6522 4.0264 H 0 0 0 0 0 0 0.9565 8.6493 5.0087 H 0 0 0 0 0 0 1.5919 7.8774 3.5752 H 0 0 0 0 0 0 0.6869 5.6264 7.1855 H 0 0 0 0 0 0 0.4913 7.3678 7.1206 H 0 0 0 0 0 0 -0.6486 6.3289 6.2772 H 0 0 0 0 0 0 2.1705 5.1759 3.3677 N 0 3 0 0 0 0 2.0119 6.0034 2.8088 H 0 0 0 0 0 0 3.1193 5.2417 3.7112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 49 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03862677 > 19_R_49_18_21_20 > 42.0963 > 0.000106502 > 1 > 19_R_49_18_21_20 > 19_R_49_18_21_20 > ZINC03862677-2189 $$$$ ZINC03862678 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.6770 4.5078 -2.5004 C 0 0 0 0 0 0 -2.4973 3.3666 -3.4890 C 0 0 0 0 0 0 -2.0486 3.6588 -4.7941 C 0 0 0 0 0 0 -1.9207 2.6353 -5.7511 C 0 0 0 0 0 0 -2.2532 1.3108 -5.4154 C 0 0 0 0 0 0 -2.6989 1.0059 -4.1168 C 0 0 0 0 0 0 -2.8064 2.0242 -3.1422 C 0 0 0 0 0 0 -3.2097 1.6799 -1.8171 N 0 0 0 0 0 0 -4.5434 1.6355 -1.5424 C 0 0 0 0 0 0 -5.4211 1.8152 -2.3871 O 0 0 0 0 0 0 -4.9201 1.3658 -0.1124 C 0 0 0 0 0 0 -6.2717 1.3204 0.2926 C 0 0 0 0 0 0 -6.5957 1.0734 1.6402 C 0 0 0 0 0 0 -5.5705 0.8719 2.5836 C 0 0 0 0 0 0 -4.2214 0.9165 2.1823 C 0 0 0 0 0 0 -3.8891 1.1642 0.8343 C 0 0 0 0 0 0 -2.5424 1.1972 0.4586 N 0 0 0 0 0 0 -2.2612 1.4263 -0.7897 C 0 0 0 0 0 0 -0.7765 1.4139 -1.2077 C 0 0 2 0 0 0 -0.5970 2.1327 -2.0062 H 0 0 0 0 0 0 -0.3372 0.0132 -1.6840 C 0 0 0 0 0 0 1.4345 2.2561 -0.3477 C 0 0 0 0 0 0 2.1291 2.8341 0.8998 C 0 0 0 0 0 0 3.6188 3.0864 0.6227 C 0 0 0 0 0 0 1.4535 4.1259 1.3950 C 0 0 0 0 0 0 -1.9977 4.4142 -1.6550 H 0 0 0 0 0 0 -2.4895 5.4726 -2.9740 H 0 0 0 0 0 0 -3.7021 4.5283 -2.1271 H 0 0 0 0 0 0 -1.8203 4.6757 -5.0828 H 0 0 0 0 0 0 -1.5924 2.8713 -6.7542 H 0 0 0 0 0 0 -2.1810 0.5319 -6.1620 H 0 0 0 0 0 0 -2.9690 -0.0148 -3.8829 H 0 0 0 0 0 0 -7.0635 1.4746 -0.4287 H 0 0 0 0 0 0 -7.6314 1.0376 1.9492 H 0 0 0 0 0 0 -5.8227 0.6800 3.6171 H 0 0 0 0 0 0 -3.4494 0.7544 2.9208 H 0 0 0 0 0 0 0.6911 0.0054 -2.0457 H 0 0 0 0 0 0 -0.4186 -0.7310 -0.8898 H 0 0 0 0 0 0 -0.9530 -0.3409 -2.5107 H 0 0 0 0 0 0 1.9886 1.3857 -0.7031 H 0 0 0 0 0 0 1.4513 2.9912 -1.1551 H 0 0 0 0 0 0 2.0787 2.0970 1.7041 H 0 0 0 0 0 0 3.7652 3.8251 -0.1669 H 0 0 0 0 0 0 4.1291 3.4577 1.5132 H 0 0 0 0 0 0 4.1327 2.1728 0.3198 H 0 0 0 0 0 0 1.4582 4.9033 0.6289 H 0 0 0 0 0 0 0.4220 3.9672 1.7095 H 0 0 0 0 0 0 1.9820 4.5303 2.2605 H 0 0 0 0 0 0 0.0405 1.8617 -0.0505 N 0 3 0 0 0 0 0.0158 1.1358 0.6530 H 0 0 0 0 0 0 -0.4294 2.6624 0.3499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 49 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03862678 > 19_S_49_18_21_20 > 42.0963 > 9.1846e-05 > 1 > 19_S_49_18_21_20 > 19_S_49_18_21_20 > ZINC03862678-2190 $$$$ ZINC03862679 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.5847 3.8568 -5.4819 C 0 0 0 0 0 0 -0.7326 3.7871 -4.7357 C 0 0 0 0 0 0 -1.5654 4.9226 -4.6788 C 0 0 0 0 0 0 -2.8081 4.8573 -4.0212 C 0 0 0 0 0 0 -3.2188 3.6612 -3.4042 C 0 0 0 0 0 0 -2.3773 2.5265 -3.4343 C 0 0 0 0 0 0 -1.1388 2.5887 -4.1149 C 0 0 0 0 0 0 -2.7693 1.3231 -2.7778 N 0 0 0 0 0 0 -3.6066 0.4762 -3.4396 C 0 0 0 0 0 0 -4.1187 0.7351 -4.5292 O 0 0 0 0 0 0 -3.8891 -0.8398 -2.7702 C 0 0 0 0 0 0 -4.7247 -1.8041 -3.3742 C 0 0 0 0 0 0 -4.9646 -3.0322 -2.7289 C 0 0 0 0 0 0 -4.3703 -3.2978 -1.4809 C 0 0 0 0 0 0 -3.5367 -2.3375 -0.8759 C 0 0 0 0 0 0 -3.2912 -1.1053 -1.5164 C 0 0 0 0 0 0 -2.4680 -0.1631 -0.8914 N 0 0 0 0 0 0 -2.2570 0.9654 -1.5014 C 0 0 0 0 0 0 -1.4090 2.0306 -0.7758 C 0 0 1 0 0 0 -0.7896 2.5730 -1.4887 H 0 0 0 0 0 0 -2.3000 3.0365 -0.0158 C 0 0 0 0 0 0 0.6401 2.1588 0.6826 C 0 0 0 0 0 0 1.5950 1.3070 1.5373 C 0 0 0 0 0 0 2.7435 2.1103 2.1816 C 0 0 0 0 0 0 3.4936 1.2503 3.2105 C 0 0 0 0 0 0 3.7299 2.6714 1.1426 C 0 0 0 0 0 0 1.3505 4.3246 -4.8629 H 0 0 0 0 0 0 0.9318 2.8643 -5.7709 H 0 0 0 0 0 0 0.4769 4.4468 -6.3933 H 0 0 0 0 0 0 -1.2665 5.8429 -5.1621 H 0 0 0 0 0 0 -3.4542 5.7241 -4.0064 H 0 0 0 0 0 0 -4.1861 3.6223 -2.9222 H 0 0 0 0 0 0 -0.5050 1.7156 -4.1824 H 0 0 0 0 0 0 -5.1832 -1.6053 -4.3340 H 0 0 0 0 0 0 -5.6053 -3.7700 -3.1922 H 0 0 0 0 0 0 -4.5580 -4.2410 -0.9871 H 0 0 0 0 0 0 -3.0939 -2.5587 0.0847 H 0 0 0 0 0 0 -3.0144 3.5220 -0.6808 H 0 0 0 0 0 0 -2.8812 2.5521 0.7708 H 0 0 0 0 0 0 -1.7196 3.8377 0.4419 H 0 0 0 0 0 0 1.1831 2.6078 -0.1504 H 0 0 0 0 0 0 0.2467 2.9781 1.2859 H 0 0 0 0 0 0 1.0226 0.8287 2.3345 H 0 0 0 0 0 0 2.0172 0.4959 0.9407 H 0 0 0 0 0 0 2.3149 2.9542 2.7258 H 0 0 0 0 0 0 3.9623 0.3816 2.7459 H 0 0 0 0 0 0 4.2828 1.8219 3.7020 H 0 0 0 0 0 0 2.8277 0.8883 3.9949 H 0 0 0 0 0 0 4.1744 1.8786 0.5393 H 0 0 0 0 0 0 3.2609 3.3870 0.4679 H 0 0 0 0 0 0 4.5499 3.1994 1.6326 H 0 0 0 0 0 0 -0.4729 1.3409 0.1509 N 0 3 0 0 0 0 -0.0825 0.5593 -0.3592 H 0 0 0 0 0 0 -1.0188 0.9448 0.9047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 52 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03862679 > 19_R_52_18_21_20 > 46.5487 > 0.000104798 > 1 > 19_R_52_18_21_20 > 19_R_52_18_21_20 > ZINC03862679-2191 $$$$ ZINC03862680 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.6951 -5.9227 1.8602 C 0 0 0 0 0 0 0.6920 -4.8223 0.8182 C 0 0 0 0 0 0 1.8204 -4.6258 -0.0032 C 0 0 0 0 0 0 1.8089 -3.6265 -0.9944 C 0 0 0 0 0 0 0.6759 -2.8081 -1.1589 C 0 0 0 0 0 0 -0.4498 -2.9840 -0.3211 C 0 0 0 0 0 0 -0.4433 -4.0035 0.6573 C 0 0 0 0 0 0 -1.5830 -2.1303 -0.4608 N 0 0 0 0 0 0 -2.6277 -2.5716 -1.2160 C 0 0 0 0 0 0 -2.6846 -3.6973 -1.7119 O 0 0 0 0 0 0 -3.7490 -1.5952 -1.4377 C 0 0 0 0 0 0 -4.8729 -1.9364 -2.2209 C 0 0 0 0 0 0 -5.9045 -0.9991 -2.4190 C 0 0 0 0 0 0 -5.8143 0.2787 -1.8355 C 0 0 0 0 0 0 -4.6945 0.6216 -1.0536 C 0 0 0 0 0 0 -3.6567 -0.3117 -0.8511 C 0 0 0 0 0 0 -2.5589 0.0484 -0.0631 N 0 0 0 0 0 0 -1.6154 -0.8291 0.1096 C 0 0 0 0 0 0 -0.4399 -0.4519 1.0348 C 0 0 2 0 0 0 0.4906 -0.8748 0.6587 H 0 0 0 0 0 0 -0.6749 -0.9546 2.4755 C 0 0 0 0 0 0 0.9974 1.5475 1.5640 C 0 0 0 0 0 0 1.0990 3.0714 1.3764 C 0 0 0 0 0 0 2.3653 3.6956 1.9980 C 0 0 0 0 0 0 3.6560 3.2445 1.2924 C 0 0 0 0 0 0 2.2700 5.2292 1.9935 C 0 0 0 0 0 0 1.0668 -5.5455 2.8130 H 0 0 0 0 0 0 -0.3095 -6.3184 2.0142 H 0 0 0 0 0 0 1.3322 -6.7517 1.5490 H 0 0 0 0 0 0 2.6908 -5.2584 0.1069 H 0 0 0 0 0 0 2.6673 -3.5042 -1.6404 H 0 0 0 0 0 0 0.6762 -2.0635 -1.9424 H 0 0 0 0 0 0 -1.3124 -4.1718 1.2788 H 0 0 0 0 0 0 -4.9467 -2.9171 -2.6723 H 0 0 0 0 0 0 -6.7654 -1.2617 -3.0186 H 0 0 0 0 0 0 -6.6091 0.9954 -1.9880 H 0 0 0 0 0 0 -4.6464 1.6060 -0.6105 H 0 0 0 0 0 0 -1.5529 -0.4921 2.9299 H 0 0 0 0 0 0 -0.8375 -2.0321 2.5031 H 0 0 0 0 0 0 0.1793 -0.7608 3.1244 H 0 0 0 0 0 0 1.0647 1.3079 2.6261 H 0 0 0 0 0 0 1.8359 1.0530 1.0713 H 0 0 0 0 0 0 1.0587 3.3269 0.3157 H 0 0 0 0 0 0 0.2260 3.5417 1.8333 H 0 0 0 0 0 0 2.4291 3.3848 3.0428 H 0 0 0 0 0 0 3.8258 2.1720 1.3818 H 0 0 0 0 0 0 3.6452 3.4980 0.2314 H 0 0 0 0 0 0 4.5280 3.7337 1.7300 H 0 0 0 0 0 0 1.3939 5.5799 2.5407 H 0 0 0 0 0 0 3.1430 5.6801 2.4682 H 0 0 0 0 0 0 2.2092 5.6271 0.9795 H 0 0 0 0 0 0 -0.2697 1.0249 1.0056 N 0 3 0 0 0 0 -1.0654 1.4375 1.4744 H 0 0 0 0 0 0 -0.3334 1.3059 0.0358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 52 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03862680 > 19_S_52_18_21_20 > 46.5256 > 0.000121777 > 1 > 19_S_52_18_21_20 > 19_S_52_18_21_20 > ZINC03862680-2192 $$$$ ZINC03862695 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.2745 -7.0107 2.3309 C 0 0 0 0 0 0 2.9431 -6.3262 2.0942 C 0 0 0 0 0 0 2.1448 -5.9361 3.1878 C 0 0 0 0 0 0 0.9036 -5.3093 2.9693 C 0 0 0 0 0 0 0.4551 -5.0657 1.6529 C 0 0 0 0 0 0 1.2505 -5.4684 0.5580 C 0 0 0 0 0 0 2.4912 -6.0952 0.7798 C 0 0 0 0 0 0 -0.8676 -4.3661 1.4119 C 0 0 0 0 0 0 -1.8678 -2.3251 0.4474 C 0 0 0 0 0 0 -1.5516 -0.9280 -0.1085 C 0 0 0 0 0 0 -0.9073 -0.0688 0.9054 N 0 0 0 0 0 0 0.2424 -0.6993 1.5840 C 0 0 0 0 0 0 -0.1121 -2.0995 2.1123 C 0 0 0 0 0 0 -0.6655 1.5664 0.3960 S 0 0 0 0 0 0 0.6887 1.6044 -0.1689 O 0 0 0 0 0 0 -1.8299 1.9156 -0.4260 O 0 0 0 0 0 0 -0.7293 2.5450 1.9505 C 0 0 0 0 0 0 -0.5887 4.0261 1.6524 C 0 0 0 0 0 0 0.6924 4.6112 1.5529 C 0 0 0 0 0 0 0.8223 5.9873 1.2848 C 0 0 0 0 0 0 -0.3254 6.7847 1.1156 C 0 0 0 0 0 0 -1.6045 6.2046 1.2118 C 0 0 0 0 0 0 -1.7373 4.8287 1.4797 C 0 0 0 0 0 0 4.1399 -8.0919 2.3778 H 0 0 0 0 0 0 4.9781 -6.7891 1.5276 H 0 0 0 0 0 0 4.7241 -6.6819 3.2685 H 0 0 0 0 0 0 2.4818 -6.1260 4.1981 H 0 0 0 0 0 0 0.3057 -5.0273 3.8249 H 0 0 0 0 0 0 0.9224 -5.3155 -0.4607 H 0 0 0 0 0 0 3.0949 -6.4084 -0.0616 H 0 0 0 0 0 0 -1.5031 -4.4302 2.2975 H 0 0 0 0 0 0 -1.3888 -4.9038 0.6173 H 0 0 0 0 0 0 -2.6500 -2.2581 1.2066 H 0 0 0 0 0 0 -2.2667 -2.9447 -0.3580 H 0 0 0 0 0 0 -2.4805 -0.4629 -0.4460 H 0 0 0 0 0 0 -0.9062 -0.9851 -0.9880 H 0 0 0 0 0 0 1.0833 -0.7534 0.8884 H 0 0 0 0 0 0 0.5738 -0.0656 2.4076 H 0 0 0 0 0 0 -0.8370 -2.0248 2.9253 H 0 0 0 0 0 0 0.7888 -2.5441 2.5379 H 0 0 0 0 0 0 -1.6829 2.3502 2.4363 H 0 0 0 0 0 0 0.0739 2.2278 2.6091 H 0 0 0 0 0 0 1.5852 4.0137 1.6699 H 0 0 0 0 0 0 1.8034 6.4331 1.2042 H 0 0 0 0 0 0 -0.2248 7.8403 0.9069 H 0 0 0 0 0 0 -2.4845 6.8168 1.0752 H 0 0 0 0 0 0 -2.7275 4.4001 1.5402 H 0 0 0 0 0 0 -0.6530 -2.9507 1.0216 N 0 3 0 0 0 0 0.0470 -2.9660 0.2930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862695 > -4.37799 > 8.71111e-05 > 1 > ZINC03862695-2193 $$$$ ZINC03862696 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.0483 9.7516 -3.6076 C 0 0 0 0 0 0 2.5673 9.6066 -3.9813 C 0 0 0 0 0 0 1.7863 8.7275 -2.9937 C 0 0 0 0 0 0 0.0404 8.5909 -3.5156 S 0 0 0 0 0 0 -0.0604 7.6776 -4.6585 O 0 0 0 0 0 0 -0.5255 9.9420 -3.5856 O 0 0 0 0 0 0 -0.7316 7.7953 -2.1955 N 0 0 0 0 0 0 -2.1641 8.1158 -2.0453 C 0 0 0 0 0 0 -2.7448 7.5091 -0.7589 C 0 0 0 0 0 0 -1.0241 5.7901 -0.7522 C 0 0 0 0 0 0 -0.4153 6.3625 -2.0426 C 0 0 0 0 0 0 -3.1801 5.3845 0.4269 C 0 0 0 0 0 0 -3.1961 3.8772 0.2320 C 0 0 0 0 0 0 -2.3439 3.0865 1.0354 C 0 0 0 0 0 0 -2.2838 1.6935 0.8581 C 0 0 0 0 0 0 -3.0734 1.0770 -0.1267 C 0 0 0 0 0 0 -3.9361 1.8488 -0.9291 C 0 0 0 0 0 0 -4.0148 3.2565 -0.7513 C 0 0 0 0 0 0 -4.9097 3.9951 -1.5670 C 0 0 0 0 0 0 -5.6916 3.3478 -2.5428 C 0 0 0 0 0 0 -5.5954 1.9563 -2.7168 C 0 0 0 0 0 0 -4.7214 1.2082 -1.9087 C 0 0 0 0 0 0 4.1701 10.2121 -2.6266 H 0 0 0 0 0 0 4.5543 8.7857 -3.5935 H 0 0 0 0 0 0 4.5681 10.3817 -4.3307 H 0 0 0 0 0 0 2.4853 9.1854 -4.9849 H 0 0 0 0 0 0 2.1082 10.5955 -4.0325 H 0 0 0 0 0 0 1.8019 9.1697 -1.9994 H 0 0 0 0 0 0 2.2152 7.7296 -2.9514 H 0 0 0 0 0 0 -2.7011 7.7675 -2.9304 H 0 0 0 0 0 0 -2.2953 9.1997 -2.0189 H 0 0 0 0 0 0 -3.8186 7.7030 -0.7287 H 0 0 0 0 0 0 -2.3130 8.0007 0.1154 H 0 0 0 0 0 0 -0.5350 6.2254 0.1215 H 0 0 0 0 0 0 -0.8222 4.7182 -0.7214 H 0 0 0 0 0 0 -0.7797 5.8195 -2.9178 H 0 0 0 0 0 0 0.6670 6.2270 -2.0326 H 0 0 0 0 0 0 -4.2100 5.7340 0.5177 H 0 0 0 0 0 0 -2.6958 5.6440 1.3704 H 0 0 0 0 0 0 -1.7239 3.5349 1.7995 H 0 0 0 0 0 0 -1.6327 1.0912 1.4773 H 0 0 0 0 0 0 -3.0200 0.0047 -0.2571 H 0 0 0 0 0 0 -5.0452 5.0590 -1.4627 H 0 0 0 0 0 0 -6.3788 3.9136 -3.1569 H 0 0 0 0 0 0 -6.1997 1.4586 -3.4628 H 0 0 0 0 0 0 -4.6624 0.1370 -2.0438 H 0 0 0 0 0 0 -2.4856 6.0508 -0.7032 N 0 3 0 0 0 0 -2.8738 5.6463 -1.5446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 47 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03862696 > -22.0395 > 6.29389e-05 > 1 > ZINC03862696-2194 $$$$ ZINC03862701 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.6393 -2.9106 -1.7107 C 0 0 0 0 0 0 -3.4313 -2.0730 -1.3429 C 0 0 0 0 0 0 -2.9584 -1.0828 -2.2294 C 0 0 0 0 0 0 -1.8114 -0.3333 -1.9029 C 0 0 0 0 0 0 -1.1370 -0.5710 -0.6875 C 0 0 0 0 0 0 -1.6003 -1.5673 0.1937 C 0 0 0 0 0 0 -2.7484 -2.3153 -0.1324 C 0 0 0 0 0 0 -0.0209 0.2142 -0.3346 N 0 0 0 0 0 0 0.0500 1.5459 0.0409 C 0 0 0 0 0 0 1.3562 1.8628 0.2716 C 0 0 0 0 0 0 2.0393 0.6360 0.0339 C 0 0 0 0 0 0 1.2073 -0.3425 -0.3146 N 0 0 0 0 0 0 3.4677 0.3696 0.1368 C 0 0 0 0 0 0 4.2206 -0.7533 -0.0704 C 0 0 0 0 0 0 5.5711 -0.3882 0.1901 C 0 0 0 0 0 0 5.5422 0.9328 0.5375 C 0 0 0 0 0 0 4.2669 1.4101 0.5102 O 0 0 0 0 0 0 -1.0740 2.5035 0.2055 C 0 0 0 0 0 0 -0.8784 3.7061 0.3643 O 0 0 0 0 0 0 -2.3157 2.0017 0.2177 N 0 0 0 0 0 0 -3.5122 2.8107 0.3901 C 0 0 0 0 0 0 -4.7852 1.9581 0.2377 C 0 0 0 0 0 0 -6.3353 3.6887 -0.6485 C 0 0 0 0 0 0 -7.1933 1.8673 0.7558 C 0 0 0 0 0 0 -4.3187 -3.8272 -2.2077 H 0 0 0 0 0 0 -5.2092 -3.1882 -0.8235 H 0 0 0 0 0 0 -5.3039 -2.3729 -2.3874 H 0 0 0 0 0 0 -3.4536 -0.9153 -3.1757 H 0 0 0 0 0 0 -1.4355 0.4112 -2.5910 H 0 0 0 0 0 0 -1.0637 -1.7637 1.1120 H 0 0 0 0 0 0 -3.0844 -3.0935 0.5391 H 0 0 0 0 0 0 1.7646 2.8161 0.5735 H 0 0 0 0 0 0 3.8335 -1.7151 -0.3738 H 0 0 0 0 0 0 6.4515 -1.0120 0.1303 H 0 0 0 0 0 0 6.2990 1.6515 0.8193 H 0 0 0 0 0 0 -2.3914 1.0007 0.0899 H 0 0 0 0 0 0 -3.4746 3.2804 1.3754 H 0 0 0 0 0 0 -3.4843 3.6152 -0.3471 H 0 0 0 0 0 0 -4.8120 1.4800 -0.7441 H 0 0 0 0 0 0 -4.7395 1.1486 0.9696 H 0 0 0 0 0 0 -6.4734 3.1649 -1.5962 H 0 0 0 0 0 0 -7.2499 4.2474 -0.4412 H 0 0 0 0 0 0 -5.5421 4.4247 -0.7827 H 0 0 0 0 0 0 -7.0008 1.2419 1.6294 H 0 0 0 0 0 0 -8.0840 2.4594 0.9741 H 0 0 0 0 0 0 -7.4242 1.2102 -0.0849 H 0 0 0 0 0 0 -6.0324 2.7409 0.4546 N 0 3 0 0 0 0 -5.8826 3.2990 1.2860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 47 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 47 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03862701 > 35.9351 > 0.000106869 > 1 > ZINC03862701-2195 $$$$ ZINC03862702 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.3272 0.9881 -1.2770 C 0 0 0 0 0 0 -1.0644 1.5809 -0.6848 C 0 0 0 0 0 0 -0.0558 0.7333 -0.1867 C 0 0 0 0 0 0 1.1133 1.2838 0.3693 C 0 0 0 0 0 0 1.2815 2.6803 0.4278 C 0 0 0 0 0 0 0.2781 3.5423 -0.0785 C 0 0 0 0 0 0 -0.8969 2.9796 -0.6240 C 0 0 0 0 0 0 0.3586 4.9625 -0.0391 N 0 0 0 0 0 0 1.4415 5.7445 0.1162 C 0 0 0 0 0 0 2.5927 5.3359 0.2355 O 0 0 0 0 0 0 1.1974 7.2577 0.1242 C 0 0 0 0 0 0 2.5065 8.0510 0.3638 C 0 0 0 0 0 0 1.9094 10.2064 -0.7270 C 0 0 0 0 0 0 1.6001 11.6891 -0.4649 C 0 0 0 0 0 0 2.6755 12.3640 0.2646 N 0 0 0 0 0 0 3.1939 11.6597 1.4389 C 0 0 0 0 0 0 3.4804 10.1764 1.1499 C 0 0 0 0 0 0 2.9614 13.6774 0.0523 C 0 0 0 0 0 0 4.3038 14.1191 0.1149 C 0 0 0 0 0 0 4.6298 15.4718 -0.1036 C 0 0 0 0 0 0 3.6161 16.4049 -0.3869 C 0 0 0 0 0 0 2.2759 15.9815 -0.4512 C 0 0 0 0 0 0 1.9461 14.6304 -0.2337 C 0 0 0 0 0 0 0.6417 14.2624 -0.2823 F 0 0 0 0 0 0 -3.0870 0.8695 -0.5042 H 0 0 0 0 0 0 -2.7308 1.6283 -2.0619 H 0 0 0 0 0 0 -2.1297 0.0086 -1.7144 H 0 0 0 0 0 0 -0.1745 -0.3407 -0.2250 H 0 0 0 0 0 0 1.8837 0.6320 0.7554 H 0 0 0 0 0 0 2.1876 3.0599 0.8747 H 0 0 0 0 0 0 -1.6811 3.6158 -1.0075 H 0 0 0 0 0 0 -0.5201 5.4293 -0.1951 H 0 0 0 0 0 0 0.7443 7.5241 -0.8307 H 0 0 0 0 0 0 0.4702 7.4784 0.9066 H 0 0 0 0 0 0 2.9762 7.6649 1.2717 H 0 0 0 0 0 0 3.2180 7.8641 -0.4440 H 0 0 0 0 0 0 2.7134 10.1232 -1.4612 H 0 0 0 0 0 0 1.0302 9.7410 -1.1724 H 0 0 0 0 0 0 0.6737 11.7870 0.1045 H 0 0 0 0 0 0 1.4264 12.1874 -1.4214 H 0 0 0 0 0 0 2.4560 11.7486 2.2384 H 0 0 0 0 0 0 4.0977 12.1346 1.8239 H 0 0 0 0 0 0 3.7497 9.6783 2.0831 H 0 0 0 0 0 0 4.3444 10.0894 0.4878 H 0 0 0 0 0 0 5.1062 13.4246 0.3120 H 0 0 0 0 0 0 5.6606 15.7950 -0.0579 H 0 0 0 0 0 0 3.8647 17.4439 -0.5545 H 0 0 0 0 0 0 1.4930 16.6948 -0.6636 H 0 0 0 0 0 0 2.3046 9.5155 0.5271 N 0 3 0 0 0 0 1.5480 9.6560 1.1808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 49 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862702 > 55.1976 > 0.000131826 > 1 > ZINC03862702-2196 $$$$ ZINC03862705 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.7968 2.3126 1.1671 C 0 0 0 0 0 0 -0.0279 1.5159 0.1101 C 0 0 0 0 0 0 -0.6306 1.7210 -1.1583 O 0 0 0 0 0 0 -0.1245 1.1040 -2.2316 C 0 0 0 0 0 0 0.8513 0.3567 -2.2396 O 0 0 0 0 0 0 -0.8937 1.4292 -3.5205 C 0 0 2 0 0 0 -0.8834 2.5157 -3.6150 H 0 0 0 0 0 0 -2.3581 0.9568 -3.4325 C 0 0 0 0 0 0 -3.0945 1.2420 -4.7488 C 0 0 0 0 0 0 -2.3528 0.6272 -5.9480 C 0 0 0 0 0 0 -0.2034 0.8132 -4.7607 C 0 0 0 0 0 0 -0.2139 0.6166 -7.2173 C 0 0 0 0 0 0 -0.6849 1.2523 -8.5499 C 0 0 0 0 0 0 0.1820 0.8057 -9.7326 C 0 0 0 0 0 0 1.0846 0.0003 -9.5267 O 0 0 0 0 0 0 -0.1070 1.3488 -10.9285 N 0 0 0 0 0 0 0.5172 1.1236 -12.1875 C 0 0 0 0 0 0 0.2919 2.0835 -13.1986 C 0 0 0 0 0 0 0.8594 1.9237 -14.4775 C 0 0 0 0 0 0 1.6524 0.7968 -14.7612 C 0 0 0 0 0 0 1.8731 -0.1721 -13.7652 C 0 0 0 0 0 0 1.3068 -0.0146 -12.4853 C 0 0 0 0 0 0 -0.7821 3.3798 0.9449 H 0 0 0 0 0 0 -1.8378 1.9933 1.2217 H 0 0 0 0 0 0 -0.3545 2.1729 2.1538 H 0 0 0 0 0 0 -0.0381 0.4537 0.3598 H 0 0 0 0 0 0 1.0149 1.8360 0.0827 H 0 0 0 0 0 0 -2.3954 -0.1117 -3.2094 H 0 0 0 0 0 0 -2.8725 1.4562 -2.6087 H 0 0 0 0 0 0 -3.2037 2.3195 -4.8849 H 0 0 0 0 0 0 -4.1090 0.8420 -4.6951 H 0 0 0 0 0 0 -2.8944 0.8823 -6.8591 H 0 0 0 0 0 0 -2.3652 -0.4625 -5.8738 H 0 0 0 0 0 0 0.8141 1.2037 -4.8325 H 0 0 0 0 0 0 -0.1108 -0.2695 -4.6439 H 0 0 0 0 0 0 0.8482 0.8417 -7.0930 H 0 0 0 0 0 0 -0.2833 -0.4726 -7.2691 H 0 0 0 0 0 0 -1.7149 0.9772 -8.7764 H 0 0 0 0 0 0 -0.6407 2.3403 -8.4884 H 0 0 0 0 0 0 -0.8347 2.0449 -10.9472 H 0 0 0 0 0 0 -0.3126 2.9580 -13.0078 H 0 0 0 0 0 0 0.6871 2.6658 -15.2441 H 0 0 0 0 0 0 2.0884 0.6731 -15.7428 H 0 0 0 0 0 0 2.4770 -1.0413 -13.9837 H 0 0 0 0 0 0 1.4899 -0.7884 -11.7554 H 0 0 0 0 0 0 -0.9455 1.1111 -6.0184 N 0 3 1 0 0 0 -0.9758 2.1186 -6.0889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 46 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03862705 > 6_R_4_11_8_7 > 46_R_11_12_10_47 > 30.1699 > 7.78132e-05 > 1 > 6_R_4_11_8_7 > 46_R_11_12_10_47 > 6_R_4_11_8_7 > 46_R_11_12_10_47 > ZINC03862705-2197 $$$$ ZINC03862727 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -5.5685 1.7680 -6.5519 C 0 0 0 0 0 0 -4.5254 2.8361 -6.2125 C 0 0 0 0 0 0 -3.7571 2.4031 -5.1018 O 0 0 0 0 0 0 -2.7719 3.1910 -4.6330 C 0 0 0 0 0 0 -2.4919 4.2917 -5.1078 O 0 0 0 0 0 0 -2.0507 2.5949 -3.4683 C 0 0 0 0 0 0 -0.9741 3.3039 -2.8894 C 0 0 0 0 0 0 -0.2686 2.7724 -1.7931 C 0 0 0 0 0 0 -0.6344 1.5199 -1.2578 C 0 0 0 0 0 0 -1.7059 0.8023 -1.8301 C 0 0 0 0 0 0 -2.4085 1.3365 -2.9280 C 0 0 0 0 0 0 0.1042 0.9617 -0.0625 C 0 0 0 0 0 0 0.0828 0.9887 2.4188 C 0 0 0 0 0 0 -0.6897 1.5515 3.5910 C 0 0 0 0 0 0 -0.3216 2.7897 4.1588 C 0 0 0 0 0 0 -1.0575 3.3234 5.2351 C 0 0 0 0 0 0 -2.1734 2.6248 5.7578 C 0 0 0 0 0 0 -2.5302 1.3888 5.1850 C 0 0 0 0 0 0 -1.7972 0.8501 4.1110 C 0 0 0 0 0 0 -2.9505 3.0706 6.8023 O 0 0 0 0 0 0 -2.5892 4.2862 7.4429 C 0 0 0 0 0 0 -5.0928 0.8207 -6.8068 H 0 0 0 0 0 0 -6.2411 1.5934 -5.7119 H 0 0 0 0 0 0 -6.1738 2.0763 -7.4047 H 0 0 0 0 0 0 -5.0174 3.7813 -5.9776 H 0 0 0 0 0 0 -3.8730 3.0102 -7.0697 H 0 0 0 0 0 0 -0.6826 4.2640 -3.2962 H 0 0 0 0 0 0 0.5561 3.3393 -1.3832 H 0 0 0 0 0 0 -1.9999 -0.1653 -1.4471 H 0 0 0 0 0 0 -3.2235 0.7680 -3.3558 H 0 0 0 0 0 0 0.0933 -0.1296 -0.0954 H 0 0 0 0 0 0 1.1495 1.2752 -0.0948 H 0 0 0 0 0 0 0.0846 -0.1021 2.4677 H 0 0 0 0 0 0 1.1234 1.3154 2.4683 H 0 0 0 0 0 0 0.5294 3.3440 3.7881 H 0 0 0 0 0 0 -0.7469 4.2716 5.6490 H 0 0 0 0 0 0 -3.3773 0.8491 5.5861 H 0 0 0 0 0 0 -2.0978 -0.1065 3.7067 H 0 0 0 0 0 0 -3.2855 4.4838 8.2580 H 0 0 0 0 0 0 -1.5880 4.2294 7.8724 H 0 0 0 0 0 0 -2.6408 5.1309 6.7547 H 0 0 0 0 0 0 -0.5444 1.4488 1.1674 N 0 3 0 0 0 0 -1.5101 1.1529 1.1614 H 0 0 0 0 0 0 -0.5407 2.4587 1.1552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03862727 > 11.1185 > 6.90064e-05 > 1 > ZINC03862727-2198 $$$$ ZINC03862747 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -4.2579 -1.6373 7.5636 C 0 0 0 0 0 0 -3.6134 -1.0260 6.3360 C 0 0 0 0 0 0 -2.2101 -1.0008 6.2120 C 0 0 0 0 0 0 -1.6105 -0.4454 5.0657 C 0 0 0 0 0 0 -2.4084 0.0748 4.0252 C 0 0 0 0 0 0 -3.8165 0.0671 4.1619 C 0 0 0 0 0 0 -4.4145 -0.4900 5.3082 C 0 0 0 0 0 0 -1.7482 0.6746 2.9191 N 0 0 0 0 0 0 -2.0251 0.5890 1.5906 C 0 0 0 0 0 0 -3.0964 -0.4647 0.8639 S 0 0 0 0 0 0 -1.1893 1.4295 0.9065 N 0 0 0 0 0 0 -1.1226 2.8638 1.2505 C 0 0 0 0 0 0 -2.4819 3.5776 1.0547 C 0 0 0 0 0 0 -3.5700 5.7611 0.7237 C 0 0 0 0 0 0 -2.2023 5.3915 2.7282 C 0 0 0 0 0 0 -0.5068 1.0275 -0.3453 C 0 0 1 0 0 0 -0.5607 -0.0601 -0.4341 H 0 0 0 0 0 0 -1.2246 1.6133 -1.5821 C 0 0 0 0 0 0 1.0000 1.3182 -0.2947 C 0 0 0 0 0 0 1.7273 1.7763 -1.4167 C 0 0 0 0 0 0 3.1042 2.0192 -1.2860 C 0 0 0 0 0 0 3.7191 1.7813 -0.0467 C 0 0 0 0 0 0 3.0427 1.3332 1.0267 N 0 0 0 0 0 0 1.7318 1.0773 0.8890 C 0 0 0 0 0 0 -5.2151 -1.1627 7.7815 H 0 0 0 0 0 0 -4.4322 -2.7021 7.4059 H 0 0 0 0 0 0 -3.6192 -1.5215 8.4399 H 0 0 0 0 0 0 -1.5884 -1.4132 6.9944 H 0 0 0 0 0 0 -0.5324 -0.4405 4.9928 H 0 0 0 0 0 0 -4.4553 0.4750 3.3929 H 0 0 0 0 0 0 -5.4918 -0.5094 5.3936 H 0 0 0 0 0 0 -0.8691 1.1128 3.1415 H 0 0 0 0 0 0 -0.7642 2.9685 2.2744 H 0 0 0 0 0 0 -0.3695 3.3472 0.6267 H 0 0 0 0 0 0 -2.8163 3.4051 0.0299 H 0 0 0 0 0 0 -3.2504 3.1449 1.6990 H 0 0 0 0 0 0 -4.5029 5.4495 1.1975 H 0 0 0 0 0 0 -3.4698 6.8399 0.8554 H 0 0 0 0 0 0 -3.6581 5.5741 -0.3480 H 0 0 0 0 0 0 -1.2739 4.9734 3.1181 H 0 0 0 0 0 0 -2.1413 6.4733 2.8597 H 0 0 0 0 0 0 -3.0237 5.0263 3.3475 H 0 0 0 0 0 0 -1.0962 2.6920 -1.6654 H 0 0 0 0 0 0 -0.8511 1.1611 -2.5018 H 0 0 0 0 0 0 -2.2943 1.4024 -1.5582 H 0 0 0 0 0 0 1.2558 1.9517 -2.3716 H 0 0 0 0 0 0 3.6888 2.3701 -2.1244 H 0 0 0 0 0 0 4.7761 1.9592 0.0872 H 0 0 0 0 0 0 1.2414 0.6969 1.7730 H 0 0 0 0 0 0 -2.4064 5.0424 1.2994 N 0 3 0 0 0 0 -1.5965 5.3801 0.7947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862747 > 16_S_11_19_18_17 > 30.2073 > 9.70822e-05 > 1 > 16_S_11_19_18_17 > 16_S_11_19_18_17 > ZINC03862747-2199 $$$$ ZINC03862748 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.1247 -1.5597 7.6998 C 0 0 0 0 0 0 -0.0622 -1.2231 6.2238 C 0 0 0 0 0 0 1.1696 -0.8947 5.6239 C 0 0 0 0 0 0 1.2302 -0.5937 4.2499 C 0 0 0 0 0 0 0.0583 -0.6380 3.4585 C 0 0 0 0 0 0 -1.1754 -0.9484 4.0680 C 0 0 0 0 0 0 -1.2344 -1.2477 5.4424 C 0 0 0 0 0 0 0.0489 -0.2882 2.0814 N 0 0 0 0 0 0 0.9104 -0.6386 1.0894 C 0 0 0 0 0 0 2.1061 -1.8000 1.1748 S 0 0 0 0 0 0 0.5680 0.0301 -0.0545 N 0 0 0 0 0 0 0.4663 1.5031 -0.0599 C 0 0 0 0 0 0 1.8116 2.1851 0.2876 C 0 0 0 0 0 0 0.9285 4.2974 1.2504 C 0 0 0 0 0 0 3.1041 4.2732 0.1141 C 0 0 0 0 0 0 0.5244 -0.6306 -1.3796 C 0 0 2 0 0 0 0.5234 -1.7123 -1.2263 H 0 0 0 0 0 0 1.7857 -0.2975 -2.2081 C 0 0 0 0 0 0 -0.7987 -0.3615 -2.1105 C 0 0 0 0 0 0 -0.8714 -0.1546 -3.5068 C 0 0 0 0 0 0 -2.1222 0.0863 -4.0979 C 0 0 0 0 0 0 -3.2655 0.0960 -3.2833 C 0 0 0 0 0 0 -3.2139 -0.1118 -1.9549 N 0 0 0 0 0 0 -2.0187 -0.3680 -1.3989 C 0 0 0 0 0 0 0.6529 -1.0344 8.2552 H 0 0 0 0 0 0 -1.0886 -1.2782 8.1252 H 0 0 0 0 0 0 0.0142 -2.6311 7.8473 H 0 0 0 0 0 0 2.0742 -0.8779 6.2154 H 0 0 0 0 0 0 2.1871 -0.3406 3.8185 H 0 0 0 0 0 0 -2.0877 -0.9769 3.4894 H 0 0 0 0 0 0 -2.1830 -1.5022 5.8942 H 0 0 0 0 0 0 -0.7917 0.1711 1.7702 H 0 0 0 0 0 0 0.1385 1.8360 -1.0457 H 0 0 0 0 0 0 -0.3219 1.8086 0.6281 H 0 0 0 0 0 0 2.1474 1.9062 1.2888 H 0 0 0 0 0 0 2.5734 1.8127 -0.3999 H 0 0 0 0 0 0 1.3282 4.0804 2.2429 H 0 0 0 0 0 0 0.9027 5.3821 1.1315 H 0 0 0 0 0 0 -0.1052 3.9520 1.2200 H 0 0 0 0 0 0 3.6706 3.8728 -0.7287 H 0 0 0 0 0 0 3.0435 5.3543 -0.0229 H 0 0 0 0 0 0 3.6747 4.0809 1.0248 H 0 0 0 0 0 0 2.6965 -0.4807 -1.6371 H 0 0 0 0 0 0 1.8532 -0.9343 -3.0911 H 0 0 0 0 0 0 1.8016 0.7391 -2.5431 H 0 0 0 0 0 0 0.0068 -0.1698 -4.1340 H 0 0 0 0 0 0 -2.2120 0.2486 -5.1625 H 0 0 0 0 0 0 -4.2422 0.2794 -3.7066 H 0 0 0 0 0 0 -2.0357 -0.5514 -0.3346 H 0 0 0 0 0 0 1.7515 3.6675 0.1870 N 0 3 0 0 0 0 1.3057 3.8811 -0.6964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862748 > 16_R_11_19_18_17 > 30.2073 > 6.78248e-05 > 1 > 16_R_11_19_18_17 > 16_R_11_19_18_17 > ZINC03862748-2200 $$$$ ZINC03862749 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.7857 4.7766 0.6539 C 0 0 0 0 0 0 0.8038 3.8798 -0.0794 C 0 0 0 0 0 0 -0.5632 4.2285 -0.1067 C 0 0 0 0 0 0 -1.4927 3.4151 -0.7818 C 0 0 0 0 0 0 -1.0599 2.2502 -1.4412 C 0 0 0 0 0 0 0.3015 1.8953 -1.4201 C 0 0 0 0 0 0 1.2356 2.6955 -0.7233 C 0 0 0 0 0 0 2.6189 2.3790 -0.7497 N 0 0 0 0 0 0 3.2439 1.2406 -0.3446 C 0 0 0 0 0 0 2.4848 0.0132 0.5175 S 0 0 0 0 0 0 4.5986 1.2796 -0.6282 N 0 0 0 0 0 0 5.5191 0.3254 0.0401 C 0 0 0 0 0 0 5.6251 -1.0292 -0.7053 C 0 0 0 0 0 0 6.0882 -3.4317 -0.4345 C 0 0 0 0 0 0 7.7850 -1.7934 0.2556 C 0 0 0 0 0 0 5.1630 2.1248 -1.7331 C 0 0 1 0 0 0 4.9722 3.1538 -1.4219 H 0 0 0 0 0 0 6.6947 2.0748 -1.9242 C 0 0 0 0 0 0 4.4684 1.9695 -3.0869 C 0 0 0 0 0 0 4.2467 3.0950 -3.9079 C 0 0 0 0 0 0 3.6049 2.9190 -5.1438 C 0 0 0 0 0 0 3.2136 1.6250 -5.5254 C 0 0 0 0 0 0 3.4329 0.5407 -4.7569 N 0 0 0 0 0 0 4.0434 0.7156 -3.5753 C 0 0 0 0 0 0 2.4942 5.2203 -0.0453 H 0 0 0 0 0 0 1.2718 5.5879 1.1708 H 0 0 0 0 0 0 2.3387 4.2059 1.4005 H 0 0 0 0 0 0 -0.9105 5.1236 0.3896 H 0 0 0 0 0 0 -2.5385 3.6881 -0.7979 H 0 0 0 0 0 0 -1.7725 1.6307 -1.9667 H 0 0 0 0 0 0 0.6203 1.0051 -1.9431 H 0 0 0 0 0 0 3.2074 3.1014 -1.1291 H 0 0 0 0 0 0 6.5019 0.7695 0.1719 H 0 0 0 0 0 0 5.1937 0.1626 1.0687 H 0 0 0 0 0 0 4.6254 -1.4009 -0.9326 H 0 0 0 0 0 0 6.1161 -0.9052 -1.6713 H 0 0 0 0 0 0 6.4785 -3.5467 -1.4474 H 0 0 0 0 0 0 6.5617 -4.1853 0.1972 H 0 0 0 0 0 0 5.0201 -3.6563 -0.4573 H 0 0 0 0 0 0 7.9610 -0.8447 0.7633 H 0 0 0 0 0 0 8.2586 -2.5691 0.8598 H 0 0 0 0 0 0 8.2962 -1.7616 -0.7083 H 0 0 0 0 0 0 7.2347 2.3574 -1.0202 H 0 0 0 0 0 0 7.0472 1.1008 -2.2597 H 0 0 0 0 0 0 7.0021 2.7934 -2.6859 H 0 0 0 0 0 0 4.5588 4.0816 -3.5969 H 0 0 0 0 0 0 3.4127 3.7592 -5.7957 H 0 0 0 0 0 0 2.7182 1.4557 -6.4701 H 0 0 0 0 0 0 4.1932 -0.1820 -2.9962 H 0 0 0 0 0 0 6.3357 -2.0653 0.0878 N 0 3 0 0 0 0 5.9173 -2.0481 1.0101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862749 > 16_S_11_19_18_17 > 21.0496 > 8.49567e-05 > 1 > 16_S_11_19_18_17 > 16_S_11_19_18_17 > ZINC03862749-2201 $$$$ ZINC03862750 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.8102 -0.0235 1.8663 C 0 0 0 0 0 0 0.1139 0.2559 0.6947 C 0 0 0 0 0 0 1.1980 -0.6158 0.4575 C 0 0 0 0 0 0 2.0640 -0.3989 -0.6308 C 0 0 0 0 0 0 1.8493 0.6900 -1.4951 C 0 0 0 0 0 0 0.7731 1.5671 -1.2665 C 0 0 0 0 0 0 -0.0844 1.3672 -0.1642 C 0 0 0 0 0 0 -1.1762 2.2549 0.0026 N 0 0 0 0 0 0 -1.2583 3.2957 0.8711 C 0 0 0 0 0 0 -0.0878 3.7610 1.9654 S 0 0 0 0 0 0 -2.4176 3.9835 0.6462 N 0 0 0 0 0 0 -3.7234 3.3092 0.7695 C 0 0 0 0 0 0 -4.0114 2.8504 2.2195 C 0 0 0 0 0 0 -5.4422 1.4078 3.6112 C 0 0 0 0 0 0 -6.4683 3.1956 2.2803 C 0 0 0 0 0 0 -2.4453 5.4595 0.5245 C 0 0 2 0 0 0 -1.4198 5.8095 0.3829 H 0 0 0 0 0 0 -2.9647 6.1184 1.8221 C 0 0 0 0 0 0 -3.1732 5.9183 -0.7475 C 0 0 0 0 0 0 -3.9716 7.0839 -0.7898 C 0 0 0 0 0 0 -4.6040 7.4367 -1.9930 C 0 0 0 0 0 0 -4.4070 6.6285 -3.1237 C 0 0 0 0 0 0 -3.6392 5.5237 -3.1028 N 0 0 0 0 0 0 -3.0169 5.2048 -1.9565 C 0 0 0 0 0 0 -1.8533 0.0619 1.5661 H 0 0 0 0 0 0 -0.6567 -1.0312 2.2540 H 0 0 0 0 0 0 -0.6132 0.6791 2.6761 H 0 0 0 0 0 0 1.3759 -1.4599 1.1085 H 0 0 0 0 0 0 2.8938 -1.0699 -0.8039 H 0 0 0 0 0 0 2.5139 0.8539 -2.3316 H 0 0 0 0 0 0 0.6250 2.4014 -1.9373 H 0 0 0 0 0 0 -1.8509 2.2500 -0.7453 H 0 0 0 0 0 0 -4.4969 3.9981 0.4313 H 0 0 0 0 0 0 -3.7669 2.4610 0.0850 H 0 0 0 0 0 0 -3.2487 2.1264 2.5134 H 0 0 0 0 0 0 -3.9165 3.6831 2.9188 H 0 0 0 0 0 0 -5.3170 2.0258 4.5025 H 0 0 0 0 0 0 -6.4099 0.9081 3.6820 H 0 0 0 0 0 0 -4.6760 0.6307 3.6304 H 0 0 0 0 0 0 -6.4842 3.7057 1.3168 H 0 0 0 0 0 0 -7.4318 2.6942 2.3876 H 0 0 0 0 0 0 -6.3993 3.9550 3.0615 H 0 0 0 0 0 0 -4.0318 5.9570 1.9713 H 0 0 0 0 0 0 -2.4393 5.7391 2.6992 H 0 0 0 0 0 0 -2.7889 7.1948 1.8121 H 0 0 0 0 0 0 -4.1159 7.7104 0.0770 H 0 0 0 0 0 0 -5.2211 8.3213 -2.0582 H 0 0 0 0 0 0 -4.8795 6.8716 -4.0640 H 0 0 0 0 0 0 -2.3942 4.3235 -2.0016 H 0 0 0 0 0 0 -5.3506 2.2218 2.3738 N 0 3 0 0 0 0 -5.4631 1.5725 1.6059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862750 > 16_R_11_19_18_17 > 30.7352 > 7.0626e-05 > 1 > 16_R_11_19_18_17 > 16_R_11_19_18_17 > ZINC03862750-2202 $$$$ ZINC03862751 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.1526 0.6699 -2.3473 C 0 0 0 0 0 0 -1.1847 1.4209 -1.0312 C 0 0 0 0 0 0 -1.8064 0.8435 0.0938 C 0 0 0 0 0 0 -1.8414 1.5416 1.3152 C 0 0 0 0 0 0 -1.2525 2.8160 1.4184 C 0 0 0 0 0 0 -0.6079 3.3940 0.2996 C 0 0 0 0 0 0 -0.5962 2.6981 -0.9281 C 0 0 0 0 0 0 -0.0446 4.6979 0.3289 N 0 0 0 0 0 0 0.7682 5.2660 1.2563 C 0 0 0 0 0 0 1.4458 4.5535 2.6053 S 0 0 0 0 0 0 1.0235 6.5508 0.8813 N 0 0 0 0 0 0 -0.0134 7.5769 1.0986 C 0 0 0 0 0 0 -0.3403 7.7759 2.6030 C 0 0 0 0 0 0 -1.8902 8.8751 4.1658 C 0 0 0 0 0 0 -0.3936 10.2382 2.7848 C 0 0 0 0 0 0 2.4101 7.0095 0.6248 C 0 0 1 0 0 0 3.1105 6.2711 1.0218 H 0 0 0 0 0 0 2.6602 7.0345 -0.8947 C 0 0 0 0 0 0 2.7793 8.3180 1.3350 C 0 0 0 0 0 0 2.8476 9.5600 0.6655 C 0 0 0 0 0 0 3.1604 10.7129 1.4036 C 0 0 0 0 0 0 3.4141 10.5871 2.7785 C 0 0 0 0 0 0 3.3315 9.4111 3.4270 N 0 0 0 0 0 0 3.0925 8.2983 2.7100 C 0 0 0 0 0 0 -2.0334 0.9116 -2.9427 H 0 0 0 0 0 0 -0.2646 0.9279 -2.9251 H 0 0 0 0 0 0 -1.1389 -0.4078 -2.1800 H 0 0 0 0 0 0 -2.2597 -0.1358 0.0250 H 0 0 0 0 0 0 -2.3211 1.0958 2.1749 H 0 0 0 0 0 0 -1.3014 3.3334 2.3647 H 0 0 0 0 0 0 -0.1243 3.1322 -1.7978 H 0 0 0 0 0 0 -0.1542 5.2252 -0.5227 H 0 0 0 0 0 0 0.3081 8.5060 0.6313 H 0 0 0 0 0 0 -0.9175 7.2857 0.5617 H 0 0 0 0 0 0 -0.8759 6.8906 2.9520 H 0 0 0 0 0 0 0.5616 7.8250 3.2122 H 0 0 0 0 0 0 -1.1905 8.8089 5.0015 H 0 0 0 0 0 0 -2.5287 9.7449 4.3301 H 0 0 0 0 0 0 -2.5320 7.9928 4.1938 H 0 0 0 0 0 0 0.0655 10.3661 1.8045 H 0 0 0 0 0 0 -1.0335 11.1055 2.9547 H 0 0 0 0 0 0 0.4045 10.2614 3.5298 H 0 0 0 0 0 0 2.5065 6.0468 -1.3316 H 0 0 0 0 0 0 1.9963 7.7249 -1.4151 H 0 0 0 0 0 0 3.6892 7.3206 -1.1184 H 0 0 0 0 0 0 2.6540 9.6470 -0.3930 H 0 0 0 0 0 0 3.2352 11.6778 0.9218 H 0 0 0 0 0 0 3.6550 11.4538 3.3763 H 0 0 0 0 0 0 3.0668 7.3728 3.2665 H 0 0 0 0 0 0 -1.1725 8.9765 2.8712 N 0 3 0 0 0 0 -1.8858 9.0126 2.1554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862751 > 16_S_11_19_18_17 > 28.5779 > 0.000109587 > 1 > 16_S_11_19_18_17 > 16_S_11_19_18_17 > ZINC03862751-2203 $$$$ ZINC03862752 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.1678 9.0910 2.7789 C 0 0 0 0 0 0 -1.1772 7.7914 3.5586 C 0 0 0 0 0 0 -1.3381 7.8115 4.9584 C 0 0 0 0 0 0 -1.3520 6.6055 5.6834 C 0 0 0 0 0 0 -1.2015 5.3763 5.0140 C 0 0 0 0 0 0 -1.0185 5.3483 3.6115 C 0 0 0 0 0 0 -1.0280 6.5600 2.8882 C 0 0 0 0 0 0 -0.9160 4.1371 2.8762 N 0 0 0 0 0 0 -0.1634 3.0355 3.1285 C 0 0 0 0 0 0 0.9655 2.8158 4.3384 S 0 0 0 0 0 0 -0.4205 2.1045 2.1675 N 0 0 0 0 0 0 -1.6686 1.3228 2.2472 C 0 0 0 0 0 0 -1.7332 0.4432 3.5247 C 0 0 0 0 0 0 -2.5465 -1.7043 2.6162 C 0 0 0 0 0 0 -3.2089 -0.9968 4.8669 C 0 0 0 0 0 0 0.6601 1.5976 1.2876 C 0 0 2 0 0 0 1.6273 1.8843 1.7072 H 0 0 0 0 0 0 0.5780 2.3113 -0.0746 C 0 0 0 0 0 0 0.7186 0.0684 1.1834 C 0 0 0 0 0 0 0.2434 -0.6414 0.0582 C 0 0 0 0 0 0 0.3059 -2.0442 0.0642 C 0 0 0 0 0 0 0.8574 -2.6914 1.1812 C 0 0 0 0 0 0 1.2937 -2.0236 2.2647 N 0 0 0 0 0 0 1.2907 -0.6788 2.2340 C 0 0 0 0 0 0 -2.1799 9.3557 2.4717 H 0 0 0 0 0 0 -0.7711 9.9060 3.3857 H 0 0 0 0 0 0 -0.5472 9.0088 1.8861 H 0 0 0 0 0 0 -1.4524 8.7508 5.4818 H 0 0 0 0 0 0 -1.4777 6.6255 6.7565 H 0 0 0 0 0 0 -1.2248 4.4655 5.5933 H 0 0 0 0 0 0 -0.9077 6.5564 1.8143 H 0 0 0 0 0 0 -1.3597 4.1526 1.9717 H 0 0 0 0 0 0 -2.5173 2.0083 2.2301 H 0 0 0 0 0 0 -1.7675 0.7251 1.3429 H 0 0 0 0 0 0 -0.7933 -0.0762 3.7089 H 0 0 0 0 0 0 -1.8702 1.1042 4.3830 H 0 0 0 0 0 0 -1.6669 -2.2527 2.9599 H 0 0 0 0 0 0 -3.3857 -2.4013 2.5928 H 0 0 0 0 0 0 -2.3608 -1.3922 1.5885 H 0 0 0 0 0 0 -3.5095 -0.1540 5.4918 H 0 0 0 0 0 0 -4.0486 -1.6933 4.8373 H 0 0 0 0 0 0 -2.3729 -1.4988 5.3583 H 0 0 0 0 0 0 0.6693 3.3918 0.0448 H 0 0 0 0 0 0 1.3909 1.9978 -0.7316 H 0 0 0 0 0 0 -0.3645 2.1216 -0.5884 H 0 0 0 0 0 0 -0.1764 -0.1351 -0.7979 H 0 0 0 0 0 0 -0.0355 -2.6191 -0.7852 H 0 0 0 0 0 0 0.9184 -3.7690 1.2195 H 0 0 0 0 0 0 1.6796 -0.1841 3.1120 H 0 0 0 0 0 0 -2.8387 -0.5484 3.5019 N 0 3 0 0 0 0 -3.6534 -0.0803 3.1282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862752 > 16_R_11_19_18_17 > 28.5779 > 6.62526e-05 > 1 > 16_R_11_19_18_17 > 16_R_11_19_18_17 > ZINC03862752-2204 $$$$ ZINC03862755 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.0930 4.7400 -1.6529 C 0 0 0 0 0 0 0.0997 3.4056 -0.9355 C 0 0 0 0 0 0 1.3014 2.8956 -0.4034 C 0 0 0 0 0 0 1.3058 1.6606 0.2725 C 0 0 0 0 0 0 0.1116 0.9289 0.4141 C 0 0 0 0 0 0 -1.0903 1.4221 -0.1333 C 0 0 0 0 0 0 -1.0967 2.6736 -0.7907 C 0 0 0 0 0 0 -2.2832 0.6830 0.0753 N 0 0 0 0 0 0 -3.1227 0.1470 -0.8531 C 0 0 0 0 0 0 -2.9658 0.3487 -2.5130 S 0 0 0 0 0 0 -4.2276 -0.4302 -0.2635 N 0 0 0 0 0 0 -5.5602 -0.2330 -0.8794 C 0 0 0 0 0 0 -5.9636 -1.3393 -1.8903 C 0 0 0 0 0 0 -7.2883 -1.8110 -3.9124 C 0 0 0 0 0 0 -8.4017 -0.8611 -1.9372 C 0 0 0 0 0 0 -4.1760 -1.2151 1.0095 C 0 0 1 0 0 0 -4.4175 -0.4862 1.7860 H 0 0 0 0 0 0 -5.2286 -2.3366 1.1456 C 0 0 0 0 0 0 -2.8107 -1.7898 1.3804 C 0 0 0 0 0 0 -2.1787 -2.7644 0.5870 C 0 0 0 0 0 0 -0.9167 -3.2370 0.9890 C 0 0 0 0 0 0 -0.3472 -2.7155 2.1627 C 0 0 0 0 0 0 -1.0567 -1.7423 2.8854 C 0 0 0 0 0 0 -2.2576 -1.2706 2.4897 N 0 0 0 0 0 0 1.0637 4.9447 -2.1059 H 0 0 0 0 0 0 -0.6550 4.7522 -2.4462 H 0 0 0 0 0 0 -0.1341 5.5440 -0.9524 H 0 0 0 0 0 0 2.2233 3.4509 -0.5062 H 0 0 0 0 0 0 2.2277 1.2760 0.6843 H 0 0 0 0 0 0 0.1301 -0.0161 0.9364 H 0 0 0 0 0 0 -2.0173 3.0748 -1.1886 H 0 0 0 0 0 0 -2.4162 0.3663 1.0295 H 0 0 0 0 0 0 -6.3012 -0.1414 -0.0859 H 0 0 0 0 0 0 -5.5791 0.7422 -1.3704 H 0 0 0 0 0 0 -5.1318 -1.5585 -2.5593 H 0 0 0 0 0 0 -6.1788 -2.2797 -1.3841 H 0 0 0 0 0 0 -7.4822 -2.8490 -3.6363 H 0 0 0 0 0 0 -8.1131 -1.4688 -4.5398 H 0 0 0 0 0 0 -6.3859 -1.7879 -4.5263 H 0 0 0 0 0 0 -8.3292 -0.1269 -1.1342 H 0 0 0 0 0 0 -9.2295 -0.5508 -2.5771 H 0 0 0 0 0 0 -8.6644 -1.8232 -1.4935 H 0 0 0 0 0 0 -5.1524 -2.7898 2.1358 H 0 0 0 0 0 0 -6.2544 -1.9849 1.0566 H 0 0 0 0 0 0 -5.0618 -3.1374 0.4256 H 0 0 0 0 0 0 -2.6417 -3.1490 -0.3093 H 0 0 0 0 0 0 -0.3963 -3.9867 0.4105 H 0 0 0 0 0 0 0.6176 -3.0577 2.5090 H 0 0 0 0 0 0 -0.6444 -1.3181 3.7891 H 0 0 0 0 0 0 -7.1392 -0.9517 -2.7123 N 0 3 0 0 0 0 -6.9380 -0.0247 -3.0670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862755 > 16_S_11_19_18_17 > -3.74122 > 8.02779e-05 > 1 > 16_S_11_19_18_17 > 16_S_11_19_18_17 > ZINC03862755-2205 $$$$ ZINC03862760 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.2953 2.4019 3.1049 C 0 0 0 0 0 0 -0.5504 1.9627 1.8364 C 0 0 0 0 0 0 -1.0913 0.6270 1.2957 C 0 0 0 0 0 0 -0.3759 0.2161 -0.0035 C 0 0 0 0 0 0 0.0806 2.5723 -0.5514 C 0 0 0 0 0 0 -0.6230 3.0368 0.7363 C 0 0 0 0 0 0 -0.0092 0.8555 -2.3778 C 0 0 1 0 0 0 -0.2956 -0.1852 -2.5339 H 0 0 0 0 0 0 -0.7866 1.6700 -3.4248 C 0 0 0 0 0 0 -0.1977 2.5239 -4.0844 O 0 0 0 0 0 0 -2.2691 1.5144 -3.4688 C 0 0 0 0 0 0 -2.9250 0.3196 -3.0760 C 0 0 0 0 0 0 -4.3299 0.2303 -3.1228 C 0 0 0 0 0 0 -5.0936 1.3227 -3.5718 C 0 0 0 0 0 0 -4.4522 2.5026 -3.9888 C 0 0 0 0 0 0 -3.0481 2.5949 -3.9445 C 0 0 0 0 0 0 1.4266 0.9455 -2.6475 N 0 0 0 0 0 0 2.2697 -0.0772 -2.4834 C 0 0 0 0 0 0 1.9288 -1.0654 -1.8391 O 0 0 0 0 0 0 3.6274 0.0396 -3.0542 C 0 0 0 0 0 0 4.7199 -0.7754 -2.9018 C 0 0 0 0 0 0 5.8619 -0.3275 -3.6308 C 0 0 0 0 0 0 5.6256 0.8239 -4.3359 C 0 0 0 0 0 0 3.9885 1.3819 -4.1220 S 0 0 0 0 0 0 -2.3577 2.5650 2.9181 H 0 0 0 0 0 0 -1.2121 1.6517 3.8930 H 0 0 0 0 0 0 -0.8856 3.3314 3.5036 H 0 0 0 0 0 0 0.4983 1.8215 2.1082 H 0 0 0 0 0 0 -2.1670 0.6993 1.1241 H 0 0 0 0 0 0 -0.9592 -0.1553 2.0461 H 0 0 0 0 0 0 -0.8048 -0.7178 -0.3708 H 0 0 0 0 0 0 0.6768 0.0139 0.2030 H 0 0 0 0 0 0 1.1502 2.4540 -0.3655 H 0 0 0 0 0 0 -0.0173 3.3499 -1.3107 H 0 0 0 0 0 0 -0.1607 3.9602 1.0913 H 0 0 0 0 0 0 -1.6646 3.2860 0.5239 H 0 0 0 0 0 0 -2.3881 -0.5628 -2.7618 H 0 0 0 0 0 0 -4.8299 -0.6845 -2.8334 H 0 0 0 0 0 0 -6.1719 1.2492 -3.6177 H 0 0 0 0 0 0 -5.0396 3.3342 -4.3546 H 0 0 0 0 0 0 -2.5769 3.5091 -4.2829 H 0 0 0 0 0 0 1.7294 1.7023 -3.2527 H 0 0 0 0 0 0 4.7332 -1.6715 -2.2973 H 0 0 0 0 0 0 6.8024 -0.8615 -3.6145 H 0 0 0 0 0 0 6.3104 1.3713 -4.9711 H 0 0 0 0 0 0 -0.4923 1.2834 -1.0339 N 0 3 0 0 0 0 -1.4853 1.4395 -1.1560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 46 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 7 46 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03862760 > 7_S_46_17_9_8 > 21.02 > 0.000102088 > 1 > 7_S_46_17_9_8 > 7_S_46_17_9_8 > ZINC03862760-2206 $$$$ ZINC03862761 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.4970 4.1642 -5.4389 C 0 0 0 0 0 0 -4.8875 3.5337 -4.1788 C 0 0 0 0 0 0 -5.5173 2.1638 -3.8695 C 0 0 0 0 0 0 -4.9391 1.5586 -2.5779 C 0 0 0 0 0 0 -4.4633 3.8028 -1.6850 C 0 0 0 0 0 0 -5.0292 4.4591 -2.9570 C 0 0 0 0 0 0 -4.7758 1.8704 -0.1169 C 0 0 2 0 0 0 -5.1074 0.8314 -0.1257 H 0 0 0 0 0 0 -5.6218 2.5756 0.9558 C 0 0 0 0 0 0 -5.0710 3.3114 1.7720 O 0 0 0 0 0 0 -7.1061 2.4791 0.8477 C 0 0 0 0 0 0 -7.8924 3.5215 1.3915 C 0 0 0 0 0 0 -9.2967 3.4843 1.2992 C 0 0 0 0 0 0 -9.9325 2.3964 0.6750 C 0 0 0 0 0 0 -9.1643 1.3393 0.1546 C 0 0 0 0 0 0 -7.7591 1.3739 0.2441 C 0 0 0 0 0 0 -3.3692 1.8634 0.2882 N 0 0 0 0 0 0 -2.5464 0.8353 0.0654 C 0 0 0 0 0 0 -2.8561 -0.0462 -0.7316 O 0 0 0 0 0 0 -1.2449 0.8194 0.7644 C 0 0 0 0 0 0 -0.1686 -0.0151 0.6026 C 0 0 0 0 0 0 0.9138 0.2858 1.4824 C 0 0 0 0 0 0 0.6484 1.3457 2.3100 C 0 0 0 0 0 0 -0.9437 1.9961 2.0280 S 0 0 0 0 0 0 -6.5666 4.3472 -5.3267 H 0 0 0 0 0 0 -5.0235 5.1189 -5.6733 H 0 0 0 0 0 0 -5.3639 3.5190 -6.3088 H 0 0 0 0 0 0 -3.8229 3.3840 -4.3731 H 0 0 0 0 0 0 -5.3400 1.4799 -4.7021 H 0 0 0 0 0 0 -6.6016 2.2593 -3.7856 H 0 0 0 0 0 0 -3.8785 1.3399 -2.7155 H 0 0 0 0 0 0 -5.4290 0.6044 -2.3768 H 0 0 0 0 0 0 -4.6074 4.4795 -0.8412 H 0 0 0 0 0 0 -3.3852 3.6639 -1.7897 H 0 0 0 0 0 0 -4.5076 5.4000 -3.1446 H 0 0 0 0 0 0 -6.0778 4.7232 -2.8064 H 0 0 0 0 0 0 -7.4268 4.3635 1.8881 H 0 0 0 0 0 0 -9.8897 4.2860 1.7185 H 0 0 0 0 0 0 -11.0122 2.3637 0.6155 H 0 0 0 0 0 0 -9.6631 0.4916 -0.2961 H 0 0 0 0 0 0 -7.2226 0.5172 -0.1353 H 0 0 0 0 0 0 -3.1010 2.5222 1.0125 H 0 0 0 0 0 0 -0.1267 -0.8256 -0.1116 H 0 0 0 0 0 0 1.8348 -0.2814 1.4788 H 0 0 0 0 0 0 1.2875 1.7769 3.0700 H 0 0 0 0 0 0 -5.1181 2.4882 -1.4298 N 0 3 0 0 0 0 -6.1129 2.6696 -1.3763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 46 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 7 46 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03862761 > 7_R_46_17_9_8 > 21.0198 > 8.68277e-05 > 1 > 7_R_46_17_9_8 > 7_R_46_17_9_8 > ZINC03862761-2207 $$$$ ZINC03862793 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.7077 6.4686 -3.3440 C 0 0 0 0 0 0 0.6082 3.9732 -3.3645 C 0 0 2 0 0 0 1.5907 4.0228 -3.8388 H 0 0 0 0 0 0 -0.5143 3.7788 -4.4093 C 0 0 0 0 0 0 -1.6974 4.6170 -3.8875 C 0 0 0 0 0 0 -1.2188 5.1050 -2.5127 C 0 0 1 0 0 0 -1.6910 6.0345 -2.1885 H 0 0 0 0 0 0 -1.4745 3.9998 -1.4928 C 0 0 0 0 0 0 -0.6241 2.9557 -1.3627 C 0 0 0 0 0 0 0.6006 2.8514 -2.2933 C 0 0 0 0 0 0 -0.9201 1.8280 -0.5592 N 0 0 0 0 0 0 -2.2890 1.2869 -0.6322 C 0 0 0 0 0 0 -3.1182 1.6001 0.6285 C 0 0 0 0 0 0 -4.5513 1.1332 0.4793 C 0 0 0 0 0 0 -5.5682 2.0484 0.1329 C 0 0 0 0 0 0 -6.8974 1.6052 -0.0120 C 0 0 0 0 0 0 -7.2138 0.2476 0.1874 C 0 0 0 0 0 0 -6.2011 -0.6674 0.5333 C 0 0 0 0 0 0 -4.8719 -0.2259 0.6792 C 0 0 0 0 0 0 -0.0166 1.2132 0.2575 C 0 0 0 0 0 0 -0.1938 0.0855 0.7128 O 0 0 0 0 0 0 1.2321 1.9598 0.6457 C 0 0 0 0 0 0 1.1615 3.2636 1.1921 C 0 0 0 0 0 0 2.3381 3.9454 1.5604 C 0 0 0 0 0 0 3.5910 3.3241 1.3979 C 0 0 0 0 0 0 3.6669 2.0162 0.8821 C 0 0 0 0 0 0 2.4907 1.3327 0.5170 C 0 0 0 0 0 0 0.3170 6.5535 -4.3591 H 0 0 0 0 0 0 0.3893 7.3499 -2.7855 H 0 0 0 0 0 0 1.7969 6.4911 -3.4022 H 0 0 0 0 0 0 -0.2017 4.1430 -5.3895 H 0 0 0 0 0 0 -0.7813 2.7275 -4.5324 H 0 0 0 0 0 0 -2.6243 4.0423 -3.8330 H 0 0 0 0 0 0 -1.8844 5.4614 -4.5532 H 0 0 0 0 0 0 -2.3952 4.0569 -0.9264 H 0 0 0 0 0 0 1.5183 2.9477 -1.7139 H 0 0 0 0 0 0 0.6385 1.8651 -2.7607 H 0 0 0 0 0 0 -2.8051 1.6687 -1.5139 H 0 0 0 0 0 0 -2.2515 0.2059 -0.7844 H 0 0 0 0 0 0 -2.6869 1.1091 1.5029 H 0 0 0 0 0 0 -3.1108 2.6680 0.8464 H 0 0 0 0 0 0 -5.3411 3.0930 -0.0187 H 0 0 0 0 0 0 -7.6783 2.3053 -0.2724 H 0 0 0 0 0 0 -8.2341 -0.0923 0.0793 H 0 0 0 0 0 0 -6.4451 -1.7087 0.6897 H 0 0 0 0 0 0 -4.1020 -0.9362 0.9469 H 0 0 0 0 0 0 0.2029 3.7361 1.3523 H 0 0 0 0 0 0 2.2831 4.9345 1.9932 H 0 0 0 0 0 0 4.4945 3.8379 1.6961 H 0 0 0 0 0 0 4.6273 1.5287 0.7848 H 0 0 0 0 0 0 2.5546 0.3196 0.1423 H 0 0 0 0 0 0 0.2492 5.2290 -2.6703 N 0 3 2 0 0 0 0.6732 5.2143 -1.7520 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 52 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03862793 > 2_R_52_10_4_3 > 6_S_52_8_5_7 > 52_R_6_2_1_53 > 99.0845 > 8.7641e-05 > 1 > 2_R_52_10_4_3 > 6_S_52_8_5_7 > 52_R_6_2_1_53 > 2_R_52_10_4_3 > 6_S_52_8_5_7 > 52_R_6_2_1_53 > ZINC03862793-2208 $$$$ ZINC03862794 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.9283 1.6721 -6.6083 C 0 0 0 0 0 0 -3.9468 2.6533 -6.4005 C 0 0 0 0 0 0 -2.6053 2.2711 -6.2295 C 0 0 0 0 0 0 -2.2271 0.9060 -6.2493 C 0 0 0 0 0 0 -3.2189 -0.0901 -6.4981 C 0 0 0 0 0 0 -4.5618 0.3162 -6.6624 C 0 0 0 0 0 0 -2.9671 -1.5980 -6.6206 C 0 0 0 0 0 0 -1.5279 -2.1322 -6.5366 C 0 0 0 0 0 0 -0.5569 -1.3922 -7.4342 C 0 0 0 0 0 0 0.0373 -2.0413 -8.5365 C 0 0 0 0 0 0 0.9554 -1.3510 -9.3511 C 0 0 0 0 0 0 1.2840 -0.0117 -9.0670 C 0 0 0 0 0 0 0.6919 0.6412 -7.9690 C 0 0 0 0 0 0 -0.2308 -0.0492 -7.1529 C 0 0 0 0 0 0 -0.8480 0.6036 -6.0574 N 0 0 0 0 0 0 -0.1980 0.7892 -4.8813 C 0 0 0 0 0 0 0.9997 0.5527 -4.7077 O 0 0 0 0 0 0 -0.9621 1.3087 -3.6610 C 0 0 0 0 0 0 -0.6977 1.5399 -1.1719 C 0 0 0 0 0 0 0.2880 1.2009 -0.0341 C 0 0 0 0 0 0 -0.3319 1.4635 1.3480 C 0 0 0 0 0 0 -0.8227 2.9137 1.4716 C 0 0 0 0 0 0 -1.8048 3.2648 0.3441 C 0 0 0 0 0 0 -1.1893 3.0000 -1.0401 C 0 0 0 0 0 0 -5.9610 1.9593 -6.7517 H 0 0 0 0 0 0 -4.2240 3.6983 -6.3913 H 0 0 0 0 0 0 -1.8625 3.0460 -6.1050 H 0 0 0 0 0 0 -5.3297 -0.4215 -6.8515 H 0 0 0 0 0 0 -3.3661 -1.8937 -7.5926 H 0 0 0 0 0 0 -3.5817 -2.1135 -5.8816 H 0 0 0 0 0 0 -1.5217 -3.1948 -6.7835 H 0 0 0 0 0 0 -1.1666 -2.0704 -5.5103 H 0 0 0 0 0 0 -0.2039 -3.0698 -8.7656 H 0 0 0 0 0 0 1.4086 -1.8498 -10.1963 H 0 0 0 0 0 0 1.9880 0.5147 -9.6960 H 0 0 0 0 0 0 0.9456 1.6711 -7.7647 H 0 0 0 0 0 0 -1.8339 0.6758 -3.4867 H 0 0 0 0 0 0 -1.3077 2.3251 -3.8460 H 0 0 0 0 0 0 -1.5569 0.8720 -1.0791 H 0 0 0 0 0 0 0.5958 0.1552 -0.0907 H 0 0 0 0 0 0 1.1984 1.7960 -0.1296 H 0 0 0 0 0 0 -1.1646 0.7794 1.5209 H 0 0 0 0 0 0 0.3985 1.2544 2.1318 H 0 0 0 0 0 0 0.0280 3.5972 1.4500 H 0 0 0 0 0 0 -1.3024 3.0617 2.4411 H 0 0 0 0 0 0 -2.1013 4.3120 0.4277 H 0 0 0 0 0 0 -2.7199 2.6819 0.4628 H 0 0 0 0 0 0 -0.3628 3.6951 -1.1985 H 0 0 0 0 0 0 -1.9384 3.2316 -1.7985 H 0 0 0 0 0 0 -0.0637 1.2888 -2.4847 N 0 3 0 0 0 0 0.6906 1.9391 -2.6585 H 0 0 0 0 0 0 0.3667 0.3724 -2.4923 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 50 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03862794 > 57.1681 > 5.66794e-05 > 1 > ZINC03862794-2209 $$$$ ZINC03862798 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.9285 0.4202 -10.2156 C 0 0 0 0 0 0 -2.5744 0.6586 -10.5194 C 0 0 0 0 0 0 -1.5961 0.5521 -9.5113 C 0 0 0 0 0 0 -1.9688 0.2128 -8.1933 C 0 0 0 0 0 0 -3.3261 -0.0340 -7.8956 C 0 0 0 0 0 0 -4.3043 0.0722 -8.9039 C 0 0 0 0 0 0 -0.9111 0.0810 -7.1143 C 0 0 0 0 0 0 -1.4026 0.4763 -5.8404 O 0 0 0 0 0 0 -0.4309 0.3864 -4.8159 C 0 0 0 0 0 0 -1.1352 0.8654 -3.5413 C 0 0 1 0 0 0 -2.0611 0.3022 -3.4083 H 0 0 0 0 0 0 -0.2622 0.7827 -2.2782 C 0 0 0 0 0 0 -1.9680 1.0324 -0.4794 C 0 0 0 0 0 0 -2.6238 2.0553 0.4618 C 0 0 0 0 0 0 -1.6355 2.6963 1.3303 N 0 0 0 0 0 0 -0.4874 3.2772 0.6331 C 0 0 0 0 0 0 0.1646 2.2666 -0.3273 C 0 0 0 0 0 0 -1.8551 2.8939 2.6546 C 0 0 0 0 0 0 -1.4856 4.1104 3.2752 C 0 0 0 0 0 0 -1.7125 4.3138 4.6502 C 0 0 0 0 0 0 -2.3097 3.3025 5.4243 C 0 0 0 0 0 0 -2.6802 2.0876 4.8196 C 0 0 0 0 0 0 -2.4550 1.8851 3.4441 C 0 0 0 0 0 0 -1.4456 2.2332 -3.7242 O 0 0 0 0 0 0 -4.6782 0.5001 -10.9902 H 0 0 0 0 0 0 -2.2866 0.9206 -11.5278 H 0 0 0 0 0 0 -0.5595 0.7322 -9.7571 H 0 0 0 0 0 0 -3.6205 -0.3069 -6.8931 H 0 0 0 0 0 0 -5.3433 -0.1160 -8.6738 H 0 0 0 0 0 0 -0.0476 0.6924 -7.3825 H 0 0 0 0 0 0 -0.5790 -0.9579 -7.0833 H 0 0 0 0 0 0 0.4428 0.9997 -5.0458 H 0 0 0 0 0 0 -0.0980 -0.6473 -4.7058 H 0 0 0 0 0 0 0.7379 1.1407 -2.5302 H 0 0 0 0 0 0 -0.1453 -0.2464 -1.9339 H 0 0 0 0 0 0 -2.7209 0.6470 -1.1679 H 0 0 0 0 0 0 -1.6023 0.1823 0.0996 H 0 0 0 0 0 0 -3.1184 2.8342 -0.1218 H 0 0 0 0 0 0 -3.4188 1.5763 1.0346 H 0 0 0 0 0 0 0.2666 3.6153 1.3466 H 0 0 0 0 0 0 -0.8180 4.1642 0.0892 H 0 0 0 0 0 0 0.6648 1.4847 0.2473 H 0 0 0 0 0 0 0.9348 2.7744 -0.9104 H 0 0 0 0 0 0 -1.0419 4.9138 2.7069 H 0 0 0 0 0 0 -1.4323 5.2499 5.1120 H 0 0 0 0 0 0 -2.4843 3.4591 6.4799 H 0 0 0 0 0 0 -3.1361 1.3089 5.4144 H 0 0 0 0 0 0 -2.7355 0.9350 3.0166 H 0 0 0 0 0 0 -1.7854 2.3101 -4.6154 H 0 0 0 0 0 0 -0.8430 1.6503 -1.2255 N 0 3 0 0 0 0 -1.2431 2.4043 -1.7796 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862798 > 10_R_24_9_12_11 > 42.1988 > 5.86357e-05 > 1 > 10_R_24_9_12_11 > 10_R_24_9_12_11 > ZINC03862798-2210 $$$$ ZINC03862799 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.6106 10.7275 -7.2637 C 0 0 0 0 0 0 -3.1631 9.6695 -6.5166 C 0 0 0 0 0 0 -2.5398 9.2472 -5.3259 C 0 0 0 0 0 0 -1.3580 9.8772 -4.8802 C 0 0 0 0 0 0 -0.8134 10.9430 -5.6275 C 0 0 0 0 0 0 -1.4367 11.3650 -6.8183 C 0 0 0 0 0 0 -0.6950 9.4372 -3.5890 C 0 0 0 0 0 0 -0.8346 8.0393 -3.3721 O 0 0 0 0 0 0 -0.2055 7.5941 -2.1855 C 0 0 0 0 0 0 -0.4469 6.0810 -2.1378 C 0 0 2 0 0 0 -1.5152 5.8833 -2.2463 H 0 0 0 0 0 0 0.1063 5.4011 -0.8744 C 0 0 0 0 0 0 1.3561 3.3021 -0.4030 C 0 0 0 0 0 0 1.5192 1.8304 -0.8229 C 0 0 0 0 0 0 0.2567 1.0972 -0.7228 N 0 0 0 0 0 0 -0.8789 1.7318 -1.3934 C 0 0 0 0 0 0 -1.0481 3.1945 -0.9530 C 0 0 0 0 0 0 0.1849 -0.1554 -0.2062 C 0 0 0 0 0 0 1.2544 -1.0670 -0.3690 C 0 0 0 0 0 0 1.1796 -2.3664 0.1692 C 0 0 0 0 0 0 0.0352 -2.7713 0.8798 C 0 0 0 0 0 0 -1.0345 -1.8738 1.0501 C 0 0 0 0 0 0 -0.9603 -0.5750 0.5102 C 0 0 0 0 0 0 0.2444 5.5127 -3.2331 O 0 0 0 0 0 0 -3.0893 11.0534 -8.1765 H 0 0 0 0 0 0 -4.0673 9.1853 -6.8569 H 0 0 0 0 0 0 -2.9721 8.4391 -4.7548 H 0 0 0 0 0 0 0.0841 11.4429 -5.2926 H 0 0 0 0 0 0 -1.0164 12.1804 -7.3900 H 0 0 0 0 0 0 -1.1452 9.9924 -2.7646 H 0 0 0 0 0 0 0.3635 9.7016 -3.6217 H 0 0 0 0 0 0 -0.6541 8.0825 -1.3185 H 0 0 0 0 0 0 0.8607 7.8300 -2.1916 H 0 0 0 0 0 0 -0.5068 5.6167 0.0025 H 0 0 0 0 0 0 1.0960 5.8141 -0.6698 H 0 0 0 0 0 0 1.1858 3.3595 0.6738 H 0 0 0 0 0 0 2.2858 3.8363 -0.6065 H 0 0 0 0 0 0 2.2830 1.3713 -0.1921 H 0 0 0 0 0 0 1.8848 1.7632 -1.8493 H 0 0 0 0 0 0 -0.7062 1.6851 -2.4704 H 0 0 0 0 0 0 -1.8074 1.1842 -1.2268 H 0 0 0 0 0 0 -1.3640 3.2295 0.0913 H 0 0 0 0 0 0 -1.8434 3.6544 -1.5407 H 0 0 0 0 0 0 2.1394 -0.7948 -0.9241 H 0 0 0 0 0 0 2.0001 -3.0565 0.0326 H 0 0 0 0 0 0 -0.0223 -3.7692 1.2925 H 0 0 0 0 0 0 -1.9127 -2.1830 1.5988 H 0 0 0 0 0 0 -1.7914 0.0931 0.6747 H 0 0 0 0 0 0 0.0714 6.0849 -3.9803 H 0 0 0 0 0 0 0.2236 3.9430 -1.1161 N 0 3 0 0 0 0 0.4489 3.9176 -2.1082 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862799 > 10_S_24_9_12_11 > 42.1988 > 9.76858e-05 > 1 > 10_S_24_9_12_11 > 10_S_24_9_12_11 > ZINC03862799-2211 $$$$ ZINC03862800 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.6116 5.7671 1.9832 C 0 0 0 0 0 0 7.6545 4.5649 1.9508 C 0 0 0 0 0 0 8.4520 3.2771 -0.0123 C 0 0 0 0 0 0 8.5096 3.3632 -1.5462 C 0 0 0 0 0 0 6.0229 3.4729 0.4433 C 0 0 0 0 0 0 4.9154 4.5313 0.3375 C 0 0 0 0 0 0 3.5805 3.9621 0.2222 N 0 0 0 0 0 0 2.4414 4.6864 0.1779 C 0 0 0 0 0 0 1.1694 4.0744 0.0412 C 0 0 0 0 0 0 0.9963 2.6702 -0.0606 C 0 0 0 0 0 0 -0.2975 2.1292 -0.2064 C 0 0 0 0 0 0 -1.4191 2.9785 -0.2549 C 0 0 0 0 0 0 -1.2541 4.3733 -0.1512 C 0 0 0 0 0 0 0.0388 4.9305 0.0046 C 0 0 0 0 0 0 0.2695 6.3269 0.1176 C 0 0 0 0 0 0 1.5225 6.8308 0.2372 N 0 0 0 0 0 0 2.5874 6.0267 0.2671 N 0 0 0 0 0 0 -0.8011 7.3423 0.1237 C 0 0 0 0 0 0 -0.8644 8.3242 -0.8901 C 0 0 0 0 0 0 -1.8859 9.2943 -0.8933 C 0 0 0 0 0 0 -2.8571 9.2960 0.1251 C 0 0 0 0 0 0 -2.8012 8.3302 1.1471 C 0 0 0 0 0 0 -1.7773 7.3626 1.1457 C 0 0 0 0 0 0 8.2063 6.6202 1.4370 H 0 0 0 0 0 0 8.7739 6.0961 3.0111 H 0 0 0 0 0 0 9.5929 5.5369 1.5674 H 0 0 0 0 0 0 6.7354 4.8665 2.4558 H 0 0 0 0 0 0 8.0569 3.7382 2.5399 H 0 0 0 0 0 0 9.4197 3.6054 0.3694 H 0 0 0 0 0 0 8.3428 2.2398 0.3108 H 0 0 0 0 0 0 8.6608 4.3885 -1.8871 H 0 0 0 0 0 0 9.3448 2.7741 -1.9290 H 0 0 0 0 0 0 7.6084 2.9799 -2.0252 H 0 0 0 0 0 0 5.8498 2.8069 1.2912 H 0 0 0 0 0 0 5.9780 2.8474 -0.4490 H 0 0 0 0 0 0 5.0859 5.1699 -0.5319 H 0 0 0 0 0 0 4.9232 5.1882 1.2091 H 0 0 0 0 0 0 3.4548 2.9678 0.1210 H 0 0 0 0 0 0 1.8334 1.9949 -0.0312 H 0 0 0 0 0 0 -0.4365 1.0593 -0.2865 H 0 0 0 0 0 0 -2.4088 2.5578 -0.3741 H 0 0 0 0 0 0 -2.1249 5.0120 -0.2013 H 0 0 0 0 0 0 -0.1175 8.3325 -1.6711 H 0 0 0 0 0 0 -1.9218 10.0394 -1.6752 H 0 0 0 0 0 0 -3.6400 10.0414 0.1256 H 0 0 0 0 0 0 -3.5415 8.3350 1.9345 H 0 0 0 0 0 0 -1.7382 6.6296 1.9387 H 0 0 0 0 0 0 7.3612 4.1124 0.5618 N 0 3 0 0 0 0 7.3133 4.9508 -0.0019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 48 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862800 > 74.9438 > 0.000137347 > 1 > ZINC03862800-2212 $$$$ ZINC03862805 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.3391 -0.8668 2.5769 C 0 0 0 0 0 0 2.3362 0.4362 1.8035 C 0 0 0 0 0 0 1.2683 1.3430 1.9461 C 0 0 0 0 0 0 1.2634 2.5512 1.2231 C 0 0 0 0 0 0 2.3252 2.8723 0.3461 C 0 0 0 0 0 0 3.3927 1.9546 0.2103 C 0 0 0 0 0 0 3.3977 0.7453 0.9314 C 0 0 0 0 0 0 2.3225 4.0387 -0.3475 N 0 0 0 0 0 0 1.1121 4.5697 -0.9759 C 0 0 0 0 0 0 0.9575 6.0784 -0.7267 C 0 0 0 0 0 0 3.3884 6.2789 -0.4067 C 0 0 0 0 0 0 3.5542 4.7682 -0.6468 C 0 0 0 0 0 0 2.0766 8.2878 -0.9808 C 0 0 0 0 0 0 1.0749 8.8546 -1.9697 C 0 0 0 0 0 0 -0.1565 9.2689 -1.6258 C 0 0 0 0 0 0 -1.1719 9.8079 -2.5489 C 0 0 0 0 0 0 -0.7587 10.6171 -3.6334 C 0 0 0 0 0 0 -1.6991 11.1603 -4.5278 C 0 0 0 0 0 0 -3.0675 10.8933 -4.3551 C 0 0 0 0 0 0 -3.4901 10.0696 -3.2959 C 0 0 0 0 0 0 -2.5578 9.5050 -2.3954 C 0 0 0 0 0 0 -3.0591 8.5988 -1.3391 N 0 3 0 0 0 0 -2.3862 7.6124 -1.0424 O 0 0 0 0 0 0 -4.1368 8.8657 -0.8220 O 0 5 0 0 0 0 1.8437 -1.6487 2.0007 H 0 0 0 0 0 0 3.3576 -1.1925 2.7910 H 0 0 0 0 0 0 1.8161 -0.7587 3.5278 H 0 0 0 0 0 0 0.4488 1.1157 2.6131 H 0 0 0 0 0 0 0.4374 3.2292 1.3724 H 0 0 0 0 0 0 4.2142 2.1510 -0.4616 H 0 0 0 0 0 0 4.2182 0.0527 0.8080 H 0 0 0 0 0 0 1.1724 4.3725 -2.0477 H 0 0 0 0 0 0 0.2155 4.0473 -0.6395 H 0 0 0 0 0 0 0.7344 6.2566 0.3271 H 0 0 0 0 0 0 0.0967 6.4361 -1.2927 H 0 0 0 0 0 0 3.2932 6.4689 0.6645 H 0 0 0 0 0 0 4.2898 6.7968 -0.7385 H 0 0 0 0 0 0 4.3757 4.4058 -0.0254 H 0 0 0 0 0 0 3.8395 4.5699 -1.6816 H 0 0 0 0 0 0 1.7914 8.5482 0.0408 H 0 0 0 0 0 0 3.0378 8.7690 -1.1708 H 0 0 0 0 0 0 1.3859 8.9025 -3.0050 H 0 0 0 0 0 0 -0.4486 9.2238 -0.5847 H 0 0 0 0 0 0 0.2845 10.8584 -3.7769 H 0 0 0 0 0 0 -1.3729 11.7918 -5.3429 H 0 0 0 0 0 0 -3.7932 11.3148 -5.0373 H 0 0 0 0 0 0 -4.5437 9.8556 -3.1791 H 0 0 0 0 0 0 2.1948 6.8120 -1.1121 N 0 3 0 0 0 0 2.3432 6.6010 -2.0880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 48 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 48 49 1 0 0 0 M CHG 3 22 1 24 -1 48 1 M END > ZINC03862805 > 66.8854 > 4.51566e-05 > 1 > ZINC03862805-2213 $$$$ ZINC03862806 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.1626 7.2030 -3.2762 C 0 0 0 0 0 0 0.1055 5.7078 -3.6014 C 0 0 0 0 0 0 -0.3929 5.0019 -2.4753 O 0 0 0 0 0 0 -0.5368 3.6705 -2.5442 C 0 0 0 0 0 0 -0.2253 2.9986 -3.5234 O 0 0 0 0 0 0 -1.0668 3.1559 -1.3514 N 0 0 0 0 0 0 -1.2946 1.7162 -1.1989 C 0 0 0 0 0 0 -0.4860 1.1692 -0.0114 C 0 0 0 0 0 0 -0.5579 3.4044 1.0545 C 0 0 0 0 0 0 -1.3543 3.9481 -0.1460 C 0 0 0 0 0 0 -0.0272 1.3810 2.4037 C 0 0 0 0 0 0 -0.6114 1.8977 3.7045 C 0 0 0 0 0 0 0.0379 2.9239 4.4220 C 0 0 0 0 0 0 -0.5225 3.4131 5.6174 C 0 0 0 0 0 0 -1.7324 2.8881 6.1226 C 0 0 0 0 0 0 -2.3674 1.8536 5.4004 C 0 0 0 0 0 0 -1.8155 1.3587 4.2034 C 0 0 0 0 0 0 -2.3153 3.4033 7.3761 C 0 0 0 0 0 0 -2.8721 2.5228 8.3319 C 0 0 0 0 0 0 -3.4296 3.0121 9.5293 C 0 0 0 0 0 0 -3.4385 4.3947 9.7882 C 0 0 0 0 0 0 -2.8881 5.2842 8.8476 C 0 0 0 0 0 0 -2.3309 4.7898 7.6521 C 0 0 0 0 0 0 -0.8268 7.5919 -3.0341 H 0 0 0 0 0 0 0.8200 7.3990 -2.4290 H 0 0 0 0 0 0 0.5412 7.7687 -4.1280 H 0 0 0 0 0 0 1.1000 5.3408 -3.8602 H 0 0 0 0 0 0 -0.5412 5.5354 -4.4634 H 0 0 0 0 0 0 -1.0367 1.1560 -2.1008 H 0 0 0 0 0 0 -2.3622 1.5485 -1.0480 H 0 0 0 0 0 0 -0.7328 0.1164 0.1379 H 0 0 0 0 0 0 0.5799 1.2104 -0.2459 H 0 0 0 0 0 0 0.5038 3.6171 0.9143 H 0 0 0 0 0 0 -0.8676 3.9428 1.9516 H 0 0 0 0 0 0 -1.1471 5.0140 -0.2522 H 0 0 0 0 0 0 -2.4256 3.8859 0.0524 H 0 0 0 0 0 0 -0.1050 0.2920 2.4137 H 0 0 0 0 0 0 1.0380 1.6130 2.3429 H 0 0 0 0 0 0 0.9712 3.3446 4.0742 H 0 0 0 0 0 0 -0.0093 4.1920 6.1646 H 0 0 0 0 0 0 -3.2942 1.4365 5.7703 H 0 0 0 0 0 0 -2.3286 0.5594 3.6872 H 0 0 0 0 0 0 -2.8652 1.4570 8.1572 H 0 0 0 0 0 0 -3.8480 2.3261 10.2520 H 0 0 0 0 0 0 -3.8653 4.7719 10.7070 H 0 0 0 0 0 0 -2.8944 6.3469 9.0441 H 0 0 0 0 0 0 -1.9201 5.4899 6.9399 H 0 0 0 0 0 0 -0.7508 1.9380 1.2329 N 0 3 0 0 0 0 -1.7319 1.8128 1.4403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 48 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 48 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862806 > 41.47 > 9.17894e-05 > 1 > ZINC03862806-2214 $$$$ ZINC03862809 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.9044 3.7222 4.2213 C 0 0 0 0 0 0 4.6628 2.5025 4.7200 C 0 0 0 0 0 0 5.5244 2.6579 5.8270 C 0 0 0 0 0 0 6.2802 1.5718 6.3047 C 0 0 0 0 0 0 6.1812 0.3191 5.6746 C 0 0 0 0 0 0 5.3217 0.1530 4.5730 C 0 0 0 0 0 0 4.5506 1.2345 4.0912 C 0 0 0 0 0 0 3.7206 1.0380 3.0417 N 0 0 0 0 0 0 4.1958 0.3941 1.8212 C 0 0 0 0 0 0 3.4616 0.9307 0.5814 C 0 0 0 0 0 0 1.5474 1.5933 1.9807 C 0 0 0 0 0 0 2.2727 1.0694 3.2308 C 0 0 0 0 0 0 1.2558 1.2661 -0.4711 C 0 0 0 0 0 0 -0.2111 0.8857 -0.3944 C 0 0 0 0 0 0 -1.1975 1.7711 -0.1717 C 0 0 0 0 0 0 -2.6330 1.4520 -0.0671 C 0 0 0 0 0 0 -3.1764 0.4368 -0.8892 C 0 0 0 0 0 0 -4.5440 0.1129 -0.8270 C 0 0 0 0 0 0 -5.3868 0.7947 0.0667 C 0 0 0 0 0 0 -4.8548 1.7888 0.9079 C 0 0 0 0 0 0 -3.4805 2.1181 0.8678 C 0 0 0 0 0 0 -2.9707 3.1296 1.8195 N 0 3 0 0 0 0 -1.8589 2.9601 2.3185 O 0 0 0 0 0 0 -3.6936 4.0829 2.0810 O 0 5 0 0 0 0 2.8993 3.7448 4.6409 H 0 0 0 0 0 0 4.4110 4.6413 4.5178 H 0 0 0 0 0 0 3.8352 3.7267 3.1340 H 0 0 0 0 0 0 5.6175 3.6176 6.3154 H 0 0 0 0 0 0 6.9387 1.7016 7.1524 H 0 0 0 0 0 0 6.7619 -0.5155 6.0406 H 0 0 0 0 0 0 5.2519 -0.8219 4.1145 H 0 0 0 0 0 0 4.0574 -0.6848 1.9115 H 0 0 0 0 0 0 5.2701 0.5593 1.7106 H 0 0 0 0 0 0 3.7674 0.3560 -0.2945 H 0 0 0 0 0 0 3.7608 1.9650 0.3994 H 0 0 0 0 0 0 1.7434 2.6607 1.8626 H 0 0 0 0 0 0 0.4730 1.4897 2.1360 H 0 0 0 0 0 0 1.9350 0.0588 3.4673 H 0 0 0 0 0 0 2.0086 1.6775 4.0977 H 0 0 0 0 0 0 1.6801 0.7751 -1.3488 H 0 0 0 0 0 0 1.3613 2.3414 -0.6307 H 0 0 0 0 0 0 -0.4497 -0.1632 -0.5114 H 0 0 0 0 0 0 -0.9429 2.8177 -0.0673 H 0 0 0 0 0 0 -2.5569 -0.0876 -1.6022 H 0 0 0 0 0 0 -4.9516 -0.6530 -1.4728 H 0 0 0 0 0 0 -6.4399 0.5522 0.1120 H 0 0 0 0 0 0 -5.5068 2.2978 1.6045 H 0 0 0 0 0 0 1.9878 0.8639 0.7585 N 0 3 0 0 0 0 1.7826 -0.1086 0.9343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 48 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 48 49 1 0 0 0 M CHG 3 22 1 24 -1 48 1 M END > ZINC03862809 > 66.6054 > 6.20706e-05 > 1 > ZINC03862809-2215 $$$$ ZINC03862810 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.5218 5.0846 5.3856 C 0 0 0 0 0 0 -1.9809 3.6862 5.7101 C 0 0 0 0 0 0 -2.5528 2.6595 4.8349 N 0 0 0 0 0 0 -3.7261 2.0127 5.4284 C 0 0 0 0 0 0 -3.3531 0.7389 6.1979 C 0 0 0 0 0 0 -2.0400 2.3300 3.6164 C 0 0 0 0 0 0 -2.5291 1.2157 2.8909 C 0 0 0 0 0 0 -2.0054 0.8765 1.6289 C 0 0 0 0 0 0 -0.9779 1.6514 1.0552 C 0 0 0 0 0 0 -0.4709 2.7569 1.7666 C 0 0 0 0 0 0 -0.9980 3.0894 3.0291 C 0 0 0 0 0 0 -0.4280 1.3078 -0.3161 C 0 0 0 0 0 0 -2.4518 2.0111 -1.5856 C 0 0 0 0 0 0 -2.9752 2.9703 -2.6672 C 0 0 0 0 0 0 -2.1860 2.8087 -3.8860 N 0 0 0 0 0 0 -0.7801 3.1360 -3.6635 C 0 0 0 0 0 0 -0.1934 2.1759 -2.6165 C 0 0 0 0 0 0 -2.6268 2.0634 -4.9801 C 0 0 0 0 0 0 -1.7237 1.7623 -5.8966 N 0 0 0 0 0 0 -2.1389 1.0397 -6.9511 C 0 0 0 0 0 0 -3.4570 0.5868 -7.0524 C 0 0 0 0 0 0 -4.3144 0.9360 -6.0057 C 0 0 0 0 0 0 -3.8842 1.6593 -4.9579 N 0 0 0 0 0 0 -2.0847 5.8300 6.0504 H 0 0 0 0 0 0 -2.2965 5.3812 4.3619 H 0 0 0 0 0 0 -3.6038 5.1264 5.5129 H 0 0 0 0 0 0 -2.2048 3.4510 6.7523 H 0 0 0 0 0 0 -0.8921 3.6724 5.6535 H 0 0 0 0 0 0 -4.2261 2.7055 6.1077 H 0 0 0 0 0 0 -4.4698 1.7935 4.6619 H 0 0 0 0 0 0 -2.8744 0.0002 5.5558 H 0 0 0 0 0 0 -2.6669 0.9602 7.0158 H 0 0 0 0 0 0 -4.2402 0.2761 6.6308 H 0 0 0 0 0 0 -3.3102 0.5895 3.2942 H 0 0 0 0 0 0 -2.4049 0.0123 1.1170 H 0 0 0 0 0 0 0.3296 3.3619 1.3655 H 0 0 0 0 0 0 -0.5832 3.9472 3.5359 H 0 0 0 0 0 0 -0.6310 0.2628 -0.5594 H 0 0 0 0 0 0 0.6583 1.4092 -0.2754 H 0 0 0 0 0 0 -2.6475 0.9798 -1.8861 H 0 0 0 0 0 0 -3.0114 2.1816 -0.6648 H 0 0 0 0 0 0 -2.9006 4.0057 -2.3321 H 0 0 0 0 0 0 -4.0400 2.8010 -2.8364 H 0 0 0 0 0 0 -0.7073 4.1700 -3.3235 H 0 0 0 0 0 0 -0.1952 3.0956 -4.5840 H 0 0 0 0 0 0 0.8430 2.4511 -2.4131 H 0 0 0 0 0 0 -0.1763 1.1615 -3.0208 H 0 0 0 0 0 0 -1.4075 0.8114 -7.7122 H 0 0 0 0 0 0 -3.7962 0.0033 -7.8966 H 0 0 0 0 0 0 -5.3483 0.6236 -5.9994 H 0 0 0 0 0 0 -0.9892 2.2030 -1.3572 N 0 3 0 0 0 0 -0.8994 3.1414 -0.9961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03862810 > -106.879 > 7.10965e-05 > 1 > ZINC03862810-2216 $$$$ ZINC03862811 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.3292 2.9885 -0.1289 C 0 0 0 0 0 0 -1.9654 2.9413 0.5641 C 0 0 0 0 0 0 -1.0441 2.2520 -0.2676 O 0 0 0 0 0 0 0.2189 2.0961 0.1371 C 0 0 0 0 0 0 0.6879 2.4945 1.2012 O 0 0 0 0 0 0 1.0499 1.3616 -0.9301 C 0 0 1 0 0 0 0.4550 0.5629 -1.3760 H 0 0 0 0 0 0 1.4075 2.4004 -2.0227 C 0 0 0 0 0 0 2.4276 1.8738 -3.0295 C 0 0 0 0 0 0 3.6700 1.4247 -2.2669 C 0 0 0 0 0 0 3.3095 0.3344 -1.2499 C 0 0 0 0 0 0 1.9187 -0.3556 0.6803 C 0 0 0 0 0 0 3.1089 -0.8228 1.5555 C 0 0 0 0 0 0 3.8635 0.3367 2.2028 C 0 0 0 0 0 0 5.2706 0.3968 2.0868 C 0 0 0 0 0 0 5.9870 1.4769 2.6365 C 0 0 0 0 0 0 5.3038 2.5055 3.3105 C 0 0 0 0 0 0 3.9045 2.4484 3.4427 C 0 0 0 0 0 0 3.1872 1.3680 2.8955 C 0 0 0 0 0 0 2.6935 -1.8974 2.5552 C 0 0 0 0 0 0 1.7600 -1.6228 3.5820 C 0 0 0 0 0 0 1.3782 -2.6310 4.4877 C 0 0 0 0 0 0 1.9246 -3.9226 4.3773 C 0 0 0 0 0 0 2.8565 -4.2050 3.3619 C 0 0 0 0 0 0 3.2399 -3.1978 2.4557 C 0 0 0 0 0 0 -3.2692 3.5089 -1.0852 H 0 0 0 0 0 0 -3.7148 1.9857 -0.3141 H 0 0 0 0 0 0 -4.0583 3.5146 0.4882 H 0 0 0 0 0 0 -2.0508 2.4350 1.5270 H 0 0 0 0 0 0 -1.6078 3.9542 0.7571 H 0 0 0 0 0 0 0.5031 2.7051 -2.5538 H 0 0 0 0 0 0 1.8025 3.3118 -1.5670 H 0 0 0 0 0 0 2.6860 2.6535 -3.7488 H 0 0 0 0 0 0 2.0083 1.0467 -3.6056 H 0 0 0 0 0 0 4.1348 2.2758 -1.7650 H 0 0 0 0 0 0 4.4149 1.0450 -2.9691 H 0 0 0 0 0 0 4.2304 0.0633 -0.7346 H 0 0 0 0 0 0 2.9740 -0.5580 -1.7823 H 0 0 0 0 0 0 1.1185 -0.0542 1.3543 H 0 0 0 0 0 0 1.5207 -1.2068 0.1250 H 0 0 0 0 0 0 3.8176 -1.3210 0.8942 H 0 0 0 0 0 0 5.8199 -0.3888 1.5867 H 0 0 0 0 0 0 7.0646 1.5131 2.5532 H 0 0 0 0 0 0 5.8554 3.3299 3.7414 H 0 0 0 0 0 0 3.3832 3.2308 3.9772 H 0 0 0 0 0 0 2.1161 1.3486 3.0303 H 0 0 0 0 0 0 1.3295 -0.6404 3.7003 H 0 0 0 0 0 0 0.6698 -2.4143 5.2752 H 0 0 0 0 0 0 1.6350 -4.6949 5.0764 H 0 0 0 0 0 0 3.2812 -5.1962 3.2843 H 0 0 0 0 0 0 3.9634 -3.4416 1.6909 H 0 0 0 0 0 0 2.2593 0.7550 -0.2711 N 0 3 2 0 0 0 2.6424 1.4958 0.3080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 52 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03862811 > 6_R_52_4_8_7 > 52_R_6_12_11_53 > 34.1098 > 5.52657e-05 > 1 > 6_R_52_4_8_7 > 52_R_6_12_11_53 > 6_R_52_4_8_7 > 52_R_6_12_11_53 > ZINC03862811-2217 $$$$ ZINC03862812 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.9979 -3.3539 2.3116 C 0 0 0 0 0 0 -1.5053 -3.1348 2.0540 C 0 0 0 0 0 0 -1.2163 -1.7475 2.1426 O 0 0 0 0 0 0 0.0339 -1.3218 1.9449 C 0 0 0 0 0 0 1.0046 -2.0324 1.6923 O 0 0 0 0 0 0 0.1131 0.2120 2.0459 C 0 0 2 0 0 0 -0.5229 0.5617 2.8606 H 0 0 0 0 0 0 -0.4154 0.7840 0.7063 C 0 0 0 0 0 0 -0.1784 2.2862 0.5691 C 0 0 0 0 0 0 1.3139 2.5558 0.7340 C 0 0 0 0 0 0 1.8000 2.0599 2.1018 C 0 0 0 0 0 0 1.9994 0.1783 3.7005 C 0 0 0 0 0 0 3.5230 0.3442 3.9287 C 0 0 0 0 0 0 3.9538 -0.1742 5.2971 C 0 0 0 0 0 0 4.4812 0.7237 6.2537 C 0 0 0 0 0 0 4.8705 0.2639 7.5264 C 0 0 0 0 0 0 4.7381 -1.0975 7.8553 C 0 0 0 0 0 0 4.2186 -1.9999 6.9094 C 0 0 0 0 0 0 3.8281 -1.5417 5.6365 C 0 0 0 0 0 0 4.3617 -0.2207 2.7840 C 0 0 0 0 0 0 4.1337 -1.5171 2.2662 C 0 0 0 0 0 0 4.8918 -1.9945 1.1806 C 0 0 0 0 0 0 5.8894 -1.1855 0.6068 C 0 0 0 0 0 0 6.1339 0.0995 1.1246 C 0 0 0 0 0 0 5.3750 0.5790 2.2090 C 0 0 0 0 0 0 -3.2847 -3.0042 3.3037 H 0 0 0 0 0 0 -3.6077 -2.8254 1.5783 H 0 0 0 0 0 0 -3.2496 -4.4131 2.2487 H 0 0 0 0 0 0 -1.2367 -3.5091 1.0648 H 0 0 0 0 0 0 -0.9130 -3.6872 2.7853 H 0 0 0 0 0 0 -1.4840 0.5790 0.6124 H 0 0 0 0 0 0 0.0572 0.2756 -0.1377 H 0 0 0 0 0 0 -0.5206 2.6352 -0.4072 H 0 0 0 0 0 0 -0.7548 2.8367 1.3150 H 0 0 0 0 0 0 1.8769 2.0745 -0.0683 H 0 0 0 0 0 0 1.5068 3.6262 0.6378 H 0 0 0 0 0 0 1.3239 2.6487 2.8884 H 0 0 0 0 0 0 2.8675 2.2714 2.1556 H 0 0 0 0 0 0 1.4553 0.7343 4.4661 H 0 0 0 0 0 0 1.7561 -0.8678 3.8795 H 0 0 0 0 0 0 3.7280 1.4140 3.9623 H 0 0 0 0 0 0 4.6016 1.7732 6.0265 H 0 0 0 0 0 0 5.2779 0.9539 8.2523 H 0 0 0 0 0 0 5.0427 -1.4509 8.8307 H 0 0 0 0 0 0 4.1273 -3.0472 7.1616 H 0 0 0 0 0 0 3.4425 -2.2614 4.9310 H 0 0 0 0 0 0 3.3878 -2.1714 2.6921 H 0 0 0 0 0 0 4.7181 -2.9890 0.7928 H 0 0 0 0 0 0 6.4794 -1.5575 -0.2197 H 0 0 0 0 0 0 6.9147 0.7118 0.6944 H 0 0 0 0 0 0 5.5922 1.5639 2.5985 H 0 0 0 0 0 0 1.5358 0.6066 2.3381 N 0 3 1 0 0 0 2.0969 0.0705 1.6834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 52 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03862812 > 6_S_52_4_8_7 > 52_S_6_12_11_53 > 34.11 > 6.11672e-05 > 1 > 6_S_52_4_8_7 > 52_S_6_12_11_53 > 6_S_52_4_8_7 > 52_S_6_12_11_53 > ZINC03862812-2218 $$$$ ZINC03862813 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.7497 -1.9330 5.4247 C 0 0 0 0 0 0 5.3612 -1.8799 6.0683 C 0 0 0 0 0 0 4.4520 -1.2611 5.1709 O 0 0 0 0 0 0 3.1721 -1.1003 5.5381 C 0 0 0 0 0 0 2.7135 -1.4922 6.6074 O 0 0 0 0 0 0 2.4363 -0.4483 4.5372 N 0 0 0 0 0 0 1.0070 -0.1794 4.7218 C 0 0 0 0 0 0 0.1853 -0.8411 3.6037 C 0 0 0 0 0 0 2.1439 -0.7129 2.0983 C 0 0 0 0 0 0 2.9658 -0.0561 3.2220 C 0 0 0 0 0 0 -0.1459 -0.9996 1.1516 C 0 0 0 0 0 0 -0.0768 -0.1034 -0.1065 C 0 0 0 0 0 0 -0.3380 1.3556 0.2514 C 0 0 0 0 0 0 -1.5868 1.7639 0.7728 C 0 0 0 0 0 0 -1.7941 3.1035 1.1525 C 0 0 0 0 0 0 -0.7573 4.0446 1.0129 C 0 0 0 0 0 0 0.4853 3.6479 0.4850 C 0 0 0 0 0 0 0.6948 2.3089 0.1040 C 0 0 0 0 0 0 -0.9458 -0.5956 -1.2611 C 0 0 0 0 0 0 -0.4158 -0.5914 -2.5716 C 0 0 0 0 0 0 -1.1881 -1.0443 -3.6581 C 0 0 0 0 0 0 -2.5008 -1.5029 -3.4469 C 0 0 0 0 0 0 -3.0423 -1.5035 -2.1487 C 0 0 0 0 0 0 -2.2714 -1.0512 -1.0605 C 0 0 0 0 0 0 7.4682 -2.4033 6.0967 H 0 0 0 0 0 0 6.7351 -2.5085 4.4991 H 0 0 0 0 0 0 7.1167 -0.9322 5.1957 H 0 0 0 0 0 0 5.4015 -1.3171 7.0023 H 0 0 0 0 0 0 5.0189 -2.8878 6.3083 H 0 0 0 0 0 0 0.8556 0.9014 4.7203 H 0 0 0 0 0 0 0.6399 -0.5234 5.6916 H 0 0 0 0 0 0 -0.8614 -0.5510 3.7133 H 0 0 0 0 0 0 0.2239 -1.9271 3.7115 H 0 0 0 0 0 0 2.3248 -1.7898 2.0970 H 0 0 0 0 0 0 2.4989 -0.3367 1.1385 H 0 0 0 0 0 0 2.9091 1.0311 3.1452 H 0 0 0 0 0 0 4.0194 -0.2977 3.0752 H 0 0 0 0 0 0 -1.1797 -1.0480 1.4934 H 0 0 0 0 0 0 0.1440 -2.0253 0.9159 H 0 0 0 0 0 0 0.9453 -0.1616 -0.4819 H 0 0 0 0 0 0 -2.4046 1.0652 0.8743 H 0 0 0 0 0 0 -2.7547 3.4174 1.5380 H 0 0 0 0 0 0 -0.9221 5.0763 1.2927 H 0 0 0 0 0 0 1.2719 4.3796 0.3595 H 0 0 0 0 0 0 1.6528 2.0331 -0.3145 H 0 0 0 0 0 0 0.5861 -0.2342 -2.7630 H 0 0 0 0 0 0 -0.7768 -1.0352 -4.6580 H 0 0 0 0 0 0 -3.0950 -1.8462 -4.2825 H 0 0 0 0 0 0 -4.0556 -1.8467 -1.9926 H 0 0 0 0 0 0 -2.7295 -1.0547 -0.0839 H 0 0 0 0 0 0 0.6869 -0.4550 2.2588 N 0 3 0 0 0 0 0.5623 0.5500 2.2016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03862813 > 48.914 > 6.91612e-05 > 1 > ZINC03862813-2219 $$$$ ZINC03862814 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.7736 3.4544 1.5339 C 0 0 0 0 0 0 -1.3112 3.1188 1.7480 C 0 0 0 0 0 0 -0.9505 1.9128 2.3775 C 0 0 0 0 0 0 0.4067 1.5988 2.5715 C 0 0 0 0 0 0 1.4182 2.4832 2.1413 C 0 0 0 0 0 0 1.0595 3.7057 1.5165 C 0 0 0 0 0 0 -0.3064 4.0078 1.3174 C 0 0 0 0 0 0 1.9980 4.5891 1.1078 N 0 0 0 0 0 0 2.7703 5.3451 2.0904 C 0 0 0 0 0 0 4.1791 5.6787 1.5726 C 0 0 0 0 0 0 3.4035 5.4327 -0.7503 C 0 0 0 0 0 0 1.9845 5.1077 -0.2574 C 0 0 0 0 0 0 5.4101 6.8779 -0.2371 C 0 0 1 0 0 0 5.8892 7.3492 0.6236 H 0 0 0 0 0 0 6.3879 5.8031 -0.7551 C 0 0 0 0 0 0 5.2089 7.9986 -1.2805 C 0 0 0 0 0 0 4.4753 9.2394 -0.7405 C 0 0 0 0 0 0 4.2820 10.2810 -1.8221 C 0 0 0 0 0 0 5.2676 11.2664 -2.0438 C 0 0 0 0 0 0 5.0914 12.2296 -3.0567 C 0 0 0 0 0 0 3.9292 12.2092 -3.8525 C 0 0 0 0 0 0 2.9455 11.2276 -3.6338 C 0 0 0 0 0 0 3.1192 10.2649 -2.6214 C 0 0 0 0 0 0 3.7435 13.1318 -4.8374 O 0 0 0 0 0 0 2.8684 2.0720 2.3384 C 0 0 0 0 0 0 -3.1157 3.0587 0.5772 H 0 0 0 0 0 0 -3.3915 3.0223 2.3220 H 0 0 0 0 0 0 -2.9347 4.5328 1.5377 H 0 0 0 0 0 0 -1.7119 1.2208 2.7103 H 0 0 0 0 0 0 0.6656 0.6643 3.0487 H 0 0 0 0 0 0 -0.5962 4.9339 0.8442 H 0 0 0 0 0 0 2.2250 6.2615 2.3231 H 0 0 0 0 0 0 2.8380 4.7958 3.0311 H 0 0 0 0 0 0 4.7766 4.7666 1.5272 H 0 0 0 0 0 0 4.6715 6.3432 2.2844 H 0 0 0 0 0 0 3.9552 4.5007 -0.8849 H 0 0 0 0 0 0 3.3384 5.9042 -1.7307 H 0 0 0 0 0 0 1.5237 4.3756 -0.9250 H 0 0 0 0 0 0 1.3532 5.9973 -0.2940 H 0 0 0 0 0 0 6.5604 5.0135 -0.0231 H 0 0 0 0 0 0 6.0422 5.3365 -1.6784 H 0 0 0 0 0 0 7.3621 6.2435 -0.9742 H 0 0 0 0 0 0 6.1877 8.3240 -1.6391 H 0 0 0 0 0 0 4.6972 7.6223 -2.1668 H 0 0 0 0 0 0 3.4952 8.9793 -0.3403 H 0 0 0 0 0 0 5.0358 9.6863 0.0827 H 0 0 0 0 0 0 6.1647 11.2941 -1.4422 H 0 0 0 0 0 0 5.8532 12.9791 -3.2154 H 0 0 0 0 0 0 2.0550 11.2181 -4.2464 H 0 0 0 0 0 0 2.3503 9.5223 -2.4706 H 0 0 0 0 0 0 4.4326 13.7746 -4.9093 H 0 0 0 0 0 0 3.4830 2.3765 1.4920 H 0 0 0 0 0 0 3.2706 2.5170 3.2478 H 0 0 0 0 0 0 2.9548 0.9887 2.4293 H 0 0 0 0 0 0 4.1096 6.3062 0.2266 N 0 3 0 0 0 0 3.4895 7.0911 0.3605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 55 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 55 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03862814 > 13_S_55_16_15_14 > 49.5154 > 0.00010277 > 1 > 13_S_55_16_15_14 > 13_S_55_16_15_14 > ZINC03862814-2220 $$$$ ZINC03862815 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.9225 2.9760 -0.7522 C 0 0 0 0 0 0 -1.4863 2.5996 -0.4476 C 0 0 0 0 0 0 -1.1356 1.2484 -0.2681 C 0 0 0 0 0 0 0.1980 0.8985 0.0100 C 0 0 0 0 0 0 1.1954 1.8909 0.1130 C 0 0 0 0 0 0 0.8449 3.2555 -0.0558 C 0 0 0 0 0 0 -0.4957 3.5963 -0.3444 C 0 0 0 0 0 0 1.7673 4.2380 0.0547 N 0 0 0 0 0 0 2.3343 4.5679 1.3598 C 0 0 0 0 0 0 3.7789 5.0773 1.2365 C 0 0 0 0 0 0 3.3630 5.7487 -1.0949 C 0 0 0 0 0 0 1.9153 5.2396 -0.9976 C 0 0 0 0 0 0 5.1636 6.9094 0.1853 C 0 0 2 0 0 0 5.1395 7.5640 -0.6885 H 0 0 0 0 0 0 6.3726 5.9690 0.0013 C 0 0 0 0 0 0 5.3571 7.8344 1.4067 C 0 0 0 0 0 0 4.3363 8.9829 1.4967 C 0 0 0 0 0 0 4.5627 9.8274 2.7327 C 0 0 0 0 0 0 3.9078 9.5055 3.9404 C 0 0 0 0 0 0 4.1274 10.2852 5.0918 C 0 0 0 0 0 0 4.9995 11.3879 5.0433 C 0 0 0 0 0 0 5.6552 11.7135 3.8398 C 0 0 0 0 0 0 5.4375 10.9339 2.6867 C 0 0 0 0 0 0 5.1999 12.1299 6.1680 O 0 0 0 0 0 0 2.6271 1.4509 0.3731 C 0 0 0 0 0 0 -3.0935 2.9727 -1.8290 H 0 0 0 0 0 0 -3.6156 2.2687 -0.2949 H 0 0 0 0 0 0 -3.1589 3.9691 -0.3691 H 0 0 0 0 0 0 -1.8859 0.4736 -0.3470 H 0 0 0 0 0 0 0.4508 -0.1446 0.1364 H 0 0 0 0 0 0 -0.7792 4.6298 -0.4746 H 0 0 0 0 0 0 1.7032 5.3252 1.8282 H 0 0 0 0 0 0 2.2986 3.7026 2.0241 H 0 0 0 0 0 0 4.4241 4.2503 0.9353 H 0 0 0 0 0 0 4.1235 5.4042 2.2174 H 0 0 0 0 0 0 4.0011 4.9572 -1.4918 H 0 0 0 0 0 0 3.4032 6.5734 -1.8083 H 0 0 0 0 0 0 1.6111 4.8141 -1.9569 H 0 0 0 0 0 0 1.2317 6.0667 -0.7978 H 0 0 0 0 0 0 6.2647 5.3222 -0.8699 H 0 0 0 0 0 0 7.2876 6.5446 -0.1492 H 0 0 0 0 0 0 6.5431 5.3352 0.8724 H 0 0 0 0 0 0 5.3552 7.2635 2.3356 H 0 0 0 0 0 0 6.3523 8.2809 1.3544 H 0 0 0 0 0 0 4.4034 9.6236 0.6155 H 0 0 0 0 0 0 3.3141 8.6052 1.5259 H 0 0 0 0 0 0 3.2328 8.6651 4.0008 H 0 0 0 0 0 0 3.6257 10.0413 6.0177 H 0 0 0 0 0 0 6.3267 12.5584 3.7908 H 0 0 0 0 0 0 5.9482 11.1952 1.7711 H 0 0 0 0 0 0 5.7772 12.8694 6.0539 H 0 0 0 0 0 0 3.3348 2.0604 -0.1879 H 0 0 0 0 0 0 2.8610 1.5218 1.4348 H 0 0 0 0 0 0 2.7760 0.4151 0.0662 H 0 0 0 0 0 0 3.8611 6.1787 0.2384 N 0 3 0 0 0 0 3.1740 6.8513 0.5448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 55 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 55 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03862815 > 13_R_55_16_15_14 > 49.5047 > 5.96777e-05 > 1 > 13_R_55_16_15_14 > 13_R_55_16_15_14 > ZINC03862815-2221 $$$$ ZINC03862823 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.0120 3.8900 4.0115 C 0 0 0 0 0 0 -2.9904 3.2278 3.1087 C 0 0 0 0 0 0 -3.0986 1.8523 2.8115 C 0 0 0 0 0 0 -2.1343 1.2292 1.9948 C 0 0 0 0 0 0 -1.0687 1.9880 1.4729 C 0 0 0 0 0 0 -0.9445 3.3570 1.7796 C 0 0 0 0 0 0 -1.9100 3.9779 2.5968 C 0 0 0 0 0 0 0.1251 1.2103 0.3874 S 0 0 0 0 0 0 0.1239 -0.2345 0.6466 O 0 0 0 0 0 0 1.3644 1.9968 0.4117 O 0 0 0 0 0 0 -0.5680 1.4299 -1.1884 N 0 0 0 0 0 0 -1.6909 0.5819 -1.6220 C 0 0 0 0 0 0 -3.0165 1.3616 -1.5555 C 0 0 0 0 0 0 -1.8138 3.4826 -1.7886 C 0 0 0 0 0 0 -0.4699 2.7356 -1.8606 C 0 0 0 0 0 0 -4.2021 3.3771 -2.4077 C 0 0 0 0 0 0 -5.1865 2.6336 -3.2942 C 0 0 0 0 0 0 -6.2269 1.8951 -2.6865 C 0 0 0 0 0 0 -7.1388 1.1674 -3.4719 C 0 0 0 0 0 0 -7.0198 1.1758 -4.8722 C 0 0 0 0 0 0 -5.9951 1.9177 -5.4868 C 0 0 0 0 0 0 -5.0751 2.6534 -4.7095 C 0 0 0 0 0 0 -4.0047 3.4611 -5.4281 C 0 0 0 0 0 0 -3.6963 3.8154 5.0529 H 0 0 0 0 0 0 -4.1286 4.9464 3.7672 H 0 0 0 0 0 0 -4.9885 3.4135 3.9181 H 0 0 0 0 0 0 -3.9078 1.2673 3.2274 H 0 0 0 0 0 0 -2.1985 0.1720 1.7783 H 0 0 0 0 0 0 -0.1029 3.9192 1.4000 H 0 0 0 0 0 0 -1.8065 5.0249 2.8483 H 0 0 0 0 0 0 -1.4967 0.2342 -2.6381 H 0 0 0 0 0 0 -1.7456 -0.3188 -1.0069 H 0 0 0 0 0 0 -3.2944 1.5632 -0.5204 H 0 0 0 0 0 0 -3.8041 0.7296 -1.9683 H 0 0 0 0 0 0 -2.0320 3.7833 -0.7630 H 0 0 0 0 0 0 -1.7373 4.4027 -2.3709 H 0 0 0 0 0 0 0.3256 3.3343 -1.4122 H 0 0 0 0 0 0 -0.1698 2.5739 -2.8974 H 0 0 0 0 0 0 -4.6246 3.5312 -1.4126 H 0 0 0 0 0 0 -4.0460 4.3738 -2.8228 H 0 0 0 0 0 0 -6.3439 1.8776 -1.6117 H 0 0 0 0 0 0 -7.9362 0.6055 -3.0047 H 0 0 0 0 0 0 -7.7236 0.6212 -5.4780 H 0 0 0 0 0 0 -5.9326 1.9217 -6.5668 H 0 0 0 0 0 0 -3.0035 3.1102 -5.1825 H 0 0 0 0 0 0 -4.1168 3.3803 -6.5109 H 0 0 0 0 0 0 -4.0846 4.5204 -5.1816 H 0 0 0 0 0 0 -2.9188 2.6392 -2.3126 N 0 3 0 0 0 0 -2.6784 2.3864 -3.2605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 48 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862823 > 6.97032 > 8.3766e-05 > 1 > ZINC03862823-2222 $$$$ ZINC03862831 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.8414 3.7595 1.1516 C 0 0 0 0 0 0 3.4681 2.5290 1.4225 C 0 0 0 0 0 0 2.7675 1.3229 1.2292 C 0 0 0 0 0 0 1.4324 1.3363 0.7663 C 0 0 0 0 0 0 0.8128 2.5777 0.4910 C 0 0 0 0 0 0 1.5149 3.7831 0.6826 C 0 0 0 0 0 0 0.6789 0.0157 0.6142 C 0 0 0 0 0 0 -0.0964 -0.1272 -0.7012 C 0 0 0 0 0 0 -1.3809 0.4347 -0.9080 C 0 0 0 0 0 0 -2.0436 0.2732 -2.1400 C 0 0 0 0 0 0 -1.4316 -0.4469 -3.1818 C 0 0 0 0 0 0 -0.1536 -1.0027 -2.9915 C 0 0 0 0 0 0 0.5091 -0.8418 -1.7597 C 0 0 0 0 0 0 -0.1156 -0.2562 1.9033 C 0 0 0 0 0 0 -1.2499 0.1823 2.1152 O 0 0 0 0 0 0 0.6425 -0.8107 2.8641 O 0 0 0 0 0 0 0.1454 -0.9197 4.1909 C 0 0 0 0 0 0 0.3775 0.4024 4.9596 C 0 0 0 0 0 0 0.1454 2.7990 4.3226 C 0 0 0 0 0 0 -0.7995 3.8226 3.6703 C 0 0 0 0 0 0 -2.0982 3.9732 4.4749 C 0 0 0 0 0 0 -2.7586 2.6019 4.6782 C 0 0 0 0 0 0 -1.7777 1.6038 5.3167 C 0 0 0 0 0 0 3.3858 4.6846 1.2828 H 0 0 0 0 0 0 4.4941 2.5115 1.7635 H 0 0 0 0 0 0 3.2675 0.3863 1.4336 H 0 0 0 0 0 0 -0.2005 2.6207 0.1199 H 0 0 0 0 0 0 1.0415 4.7278 0.4529 H 0 0 0 0 0 0 1.4397 -0.7650 0.5800 H 0 0 0 0 0 0 -1.8770 1.0005 -0.1346 H 0 0 0 0 0 0 -3.0231 0.7047 -2.2900 H 0 0 0 0 0 0 -1.9393 -0.5687 -4.1284 H 0 0 0 0 0 0 0.3200 -1.5500 -3.7944 H 0 0 0 0 0 0 1.4942 -1.2699 -1.6395 H 0 0 0 0 0 0 -0.9043 -1.2186 4.2060 H 0 0 0 0 0 0 0.7000 -1.7209 4.6804 H 0 0 0 0 0 0 0.2513 0.2363 6.0308 H 0 0 0 0 0 0 1.4217 0.6933 4.8297 H 0 0 0 0 0 0 0.5000 3.1714 5.2856 H 0 0 0 0 0 0 1.0249 2.6769 3.6868 H 0 0 0 0 0 0 -1.0341 3.5141 2.6499 H 0 0 0 0 0 0 -0.2996 4.7891 3.5847 H 0 0 0 0 0 0 -2.7837 4.6492 3.9605 H 0 0 0 0 0 0 -1.8857 4.4319 5.4424 H 0 0 0 0 0 0 -3.1110 2.2168 3.7192 H 0 0 0 0 0 0 -3.6455 2.7077 5.3056 H 0 0 0 0 0 0 -2.2604 0.6285 5.3983 H 0 0 0 0 0 0 -1.5303 1.9210 6.3318 H 0 0 0 0 0 0 -0.5368 1.4895 4.5055 N 0 3 0 0 0 0 -0.8500 1.2212 3.5737 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862831 > 57.5159 > 0.000112015 > 1 > ZINC03862831-2223 $$$$ ZINC03862832 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.8151 0.5219 -0.3336 C 0 0 0 0 0 0 -0.0303 1.1721 0.6369 C 0 0 0 0 0 0 1.3460 0.8895 0.7381 C 0 0 0 0 0 0 1.9513 -0.0487 -0.1303 C 0 0 0 0 0 0 1.1542 -0.6948 -1.1017 C 0 0 0 0 0 0 -0.2215 -0.4119 -1.2030 C 0 0 0 0 0 0 3.2750 -0.3313 -0.0465 N 0 0 0 0 0 0 4.2108 0.7995 -0.1148 C 0 0 0 0 0 0 5.1874 0.7884 1.0757 C 0 0 1 0 0 0 5.8222 -0.0982 1.0225 H 0 0 0 0 0 0 6.0465 2.0554 1.2053 C 0 0 0 0 0 0 6.5664 3.5183 3.1389 C 0 0 0 0 0 0 7.2541 3.6786 4.5085 C 0 0 0 0 0 0 8.7647 3.9451 4.3923 C 0 0 0 0 0 0 9.5938 2.7270 3.9639 C 0 0 0 0 0 0 9.1189 2.0605 2.6620 C 0 0 0 0 0 0 7.7856 1.3063 2.8293 C 0 0 0 0 0 0 4.3973 0.7042 2.2432 O 0 0 0 0 0 0 3.7811 -1.5887 -0.0571 C 0 0 0 0 0 0 4.7296 -1.9899 -1.0254 C 0 0 0 0 0 0 5.2609 -3.2941 -1.0038 C 0 0 0 0 0 0 4.8486 -4.2079 -0.0157 C 0 0 0 0 0 0 3.8990 -3.8180 0.9472 C 0 0 0 0 0 0 3.3667 -2.5144 0.9255 C 0 0 0 0 0 0 -1.8719 0.7372 -0.4112 H 0 0 0 0 0 0 -0.4878 1.8870 1.3055 H 0 0 0 0 0 0 1.9217 1.3995 1.4946 H 0 0 0 0 0 0 1.5929 -1.4141 -1.7784 H 0 0 0 0 0 0 -0.8215 -0.9134 -1.9488 H 0 0 0 0 0 0 4.7623 0.7664 -1.0555 H 0 0 0 0 0 0 3.6641 1.7442 -0.1420 H 0 0 0 0 0 0 6.8493 2.0804 0.4662 H 0 0 0 0 0 0 5.4129 2.9217 1.0047 H 0 0 0 0 0 0 7.0137 4.2073 2.4199 H 0 0 0 0 0 0 5.5229 3.8243 3.2360 H 0 0 0 0 0 0 7.0444 2.8391 5.1732 H 0 0 0 0 0 0 6.8146 4.5489 4.9997 H 0 0 0 0 0 0 9.1372 4.2881 5.3596 H 0 0 0 0 0 0 8.9451 4.7744 3.7058 H 0 0 0 0 0 0 9.6137 1.9930 4.7716 H 0 0 0 0 0 0 10.6310 3.0449 3.8404 H 0 0 0 0 0 0 9.8816 1.3319 2.3805 H 0 0 0 0 0 0 9.0840 2.7749 1.8382 H 0 0 0 0 0 0 7.7266 0.8778 3.8313 H 0 0 0 0 0 0 7.7776 0.4439 2.1614 H 0 0 0 0 0 0 3.6870 0.1079 1.9987 H 0 0 0 0 0 0 5.0420 -1.3146 -1.8075 H 0 0 0 0 0 0 5.9758 -3.5999 -1.7544 H 0 0 0 0 0 0 5.2494 -5.2123 -0.0047 H 0 0 0 0 0 0 3.5706 -4.5230 1.6977 H 0 0 0 0 0 0 2.6301 -2.2348 1.6649 H 0 0 0 0 0 0 6.5695 2.1340 2.5915 N 0 3 0 0 0 0 5.8116 1.6407 3.0657 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 52 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03862832 > 9_S_18_11_8_10 > 36.4094 > 8.25078e-05 > 1 > 9_S_18_11_8_10 > 9_S_18_11_8_10 > ZINC03862832-2224 $$$$ ZINC03862833 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.2286 7.0187 5.4769 C 0 0 0 0 0 0 3.2108 7.4495 6.3485 C 0 0 0 0 0 0 1.9142 7.6900 5.8547 C 0 0 0 0 0 0 1.6230 7.4995 4.4862 C 0 0 0 0 0 0 2.6520 7.0739 3.6154 C 0 0 0 0 0 0 3.9490 6.8344 4.1096 C 0 0 0 0 0 0 0.3629 7.7128 4.0348 N 0 0 0 0 0 0 -0.2740 6.6671 3.2224 C 0 0 0 0 0 0 -0.3816 5.3433 4.0018 C 0 0 2 0 0 0 0.6181 4.9576 4.2115 H 0 0 0 0 0 0 -1.2347 4.2676 3.3139 C 0 0 0 0 0 0 -0.5137 2.3067 4.6620 C 0 0 0 0 0 0 -0.9285 1.0438 5.4433 C 0 0 0 0 0 0 -1.4021 -0.1013 4.5305 C 0 0 0 0 0 0 -2.7974 0.1023 3.9248 C 0 0 0 0 0 0 -2.9716 1.4254 3.1619 C 0 0 0 0 0 0 -2.9697 2.6519 4.0939 C 0 0 0 0 0 0 -1.0160 5.6489 5.2257 O 0 0 0 0 0 0 -0.2945 8.8926 4.1579 C 0 0 0 0 0 0 -1.6354 8.9411 4.6057 C 0 0 0 0 0 0 -2.3038 10.1751 4.7270 C 0 0 0 0 0 0 -1.6403 11.3726 4.4008 C 0 0 0 0 0 0 -0.3068 11.3343 3.9530 C 0 0 0 0 0 0 0.3616 10.1008 3.8320 C 0 0 0 0 0 0 5.2267 6.8441 5.8547 H 0 0 0 0 0 0 3.4275 7.6055 7.3958 H 0 0 0 0 0 0 1.1472 8.0314 6.5351 H 0 0 0 0 0 0 2.4673 6.9500 2.5591 H 0 0 0 0 0 0 4.7354 6.5220 3.4373 H 0 0 0 0 0 0 0.2928 6.5180 2.3023 H 0 0 0 0 0 0 -1.2638 6.9904 2.8942 H 0 0 0 0 0 0 -0.7159 3.8242 2.4623 H 0 0 0 0 0 0 -2.1247 4.7528 2.9101 H 0 0 0 0 0 0 0.0205 2.0081 3.7583 H 0 0 0 0 0 0 0.2091 2.8596 5.2643 H 0 0 0 0 0 0 -1.6561 1.2634 6.2260 H 0 0 0 0 0 0 -0.0450 0.6814 5.9724 H 0 0 0 0 0 0 -1.4154 -1.0278 5.1082 H 0 0 0 0 0 0 -0.6744 -0.2711 3.7350 H 0 0 0 0 0 0 -3.0026 -0.7277 3.2459 H 0 0 0 0 0 0 -3.5527 0.0245 4.7091 H 0 0 0 0 0 0 -2.2379 1.5212 2.3602 H 0 0 0 0 0 0 -3.9421 1.3827 2.6637 H 0 0 0 0 0 0 -3.6464 3.4107 3.6977 H 0 0 0 0 0 0 -3.4058 2.3855 5.0581 H 0 0 0 0 0 0 -0.6506 6.5015 5.4689 H 0 0 0 0 0 0 -2.1677 8.0400 4.8673 H 0 0 0 0 0 0 -3.3269 10.2061 5.0730 H 0 0 0 0 0 0 -2.1521 12.3204 4.4947 H 0 0 0 0 0 0 0.2057 12.2521 3.7023 H 0 0 0 0 0 0 1.3852 10.0908 3.4856 H 0 0 0 0 0 0 -1.6222 3.2449 4.3200 N 0 3 0 0 0 0 -1.7247 3.8537 5.1321 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 52 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03862833 > 9_R_18_11_8_10 > 36.7666 > 7.60396e-05 > 1 > 9_R_18_11_8_10 > 9_R_18_11_8_10 > ZINC03862833-2225 $$$$ ZINC03862834 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.7757 1.2442 -1.1989 C 0 0 0 0 0 0 -0.7290 0.8037 -0.1746 C 0 0 0 0 0 0 -1.0107 1.4534 1.0567 O 0 0 0 0 0 0 -0.3010 1.0787 2.1763 C 0 0 0 0 0 0 0.8972 0.3229 2.1516 C 0 0 0 0 0 0 1.5632 0.0002 3.3569 C 0 0 0 0 0 0 1.0165 0.4098 4.5926 C 0 0 0 0 0 0 -0.1674 1.1679 4.6188 C 0 0 0 0 0 0 -0.8117 1.5055 3.4165 C 0 0 0 0 0 0 -1.9471 2.2506 3.4432 O 0 0 0 0 0 0 2.8733 -0.7626 3.3313 C 0 0 0 0 0 0 4.2533 1.1909 2.6246 C 0 0 0 0 0 0 5.4014 2.1443 3.0257 C 0 0 0 0 0 0 6.6301 1.4414 3.4165 N 0 0 0 0 0 0 6.4142 0.3483 4.3737 C 0 0 0 0 0 0 5.2589 -0.5977 3.9726 C 0 0 0 0 0 0 7.8666 1.9615 3.1761 C 0 0 0 0 0 0 8.1950 2.6679 1.9925 C 0 0 0 0 0 0 9.4984 3.1823 1.8161 C 0 0 0 0 0 0 10.4579 2.9864 2.8261 C 0 0 0 0 0 0 10.0954 2.2812 3.9866 C 0 0 0 0 0 0 -1.6025 0.7719 -2.1662 H 0 0 0 0 0 0 -2.7808 0.9735 -0.8736 H 0 0 0 0 0 0 -1.7535 2.3243 -1.3465 H 0 0 0 0 0 0 -0.7672 -0.2804 -0.0550 H 0 0 0 0 0 0 0.2659 1.0754 -0.5293 H 0 0 0 0 0 0 1.3081 -0.0073 1.2095 H 0 0 0 0 0 0 1.4807 0.1510 5.5338 H 0 0 0 0 0 0 -0.5954 1.4898 5.5589 H 0 0 0 0 0 0 -2.3115 2.3436 2.5717 H 0 0 0 0 0 0 2.8050 -1.5662 4.0680 H 0 0 0 0 0 0 3.0196 -1.2440 2.3619 H 0 0 0 0 0 0 4.4856 0.7145 1.6697 H 0 0 0 0 0 0 3.3507 1.7829 2.4604 H 0 0 0 0 0 0 5.0878 2.7615 3.8700 H 0 0 0 0 0 0 5.5803 2.8453 2.2104 H 0 0 0 0 0 0 6.2221 0.7826 5.3567 H 0 0 0 0 0 0 7.3238 -0.2476 4.4747 H 0 0 0 0 0 0 5.0759 -1.3082 4.7818 H 0 0 0 0 0 0 5.5572 -1.1909 3.1050 H 0 0 0 0 0 0 7.4863 2.8196 1.1913 H 0 0 0 0 0 0 9.7648 3.7203 0.9152 H 0 0 0 0 0 0 11.4645 3.3754 2.7117 H 0 0 0 0 0 0 10.7795 2.0965 4.8093 H 0 0 0 0 0 0 4.0107 0.1421 3.6533 N 0 3 0 0 0 0 3.7126 0.6178 4.4959 H 0 0 0 0 0 0 8.8338 1.8025 4.1126 N 0 3 0 0 0 0 8.6292 1.3157 4.9871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 47 2 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 M CHG 2 45 1 47 1 M END > ZINC03862834 > 103.813 > 8.36406e-05 > 1 > ZINC03862834-2226 $$$$ ZINC03862835 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.2468 -4.9895 2.9316 C 0 0 0 0 0 0 -1.2857 -5.3372 1.5549 O 0 0 0 0 0 0 -1.3401 -4.3238 0.6211 C 0 0 0 0 0 0 -1.2054 -2.9480 0.9243 C 0 0 0 0 0 0 -1.2622 -1.9838 -0.1056 C 0 0 0 0 0 0 -1.4798 -2.3897 -1.4398 C 0 0 0 0 0 0 -1.6148 -3.7617 -1.7594 C 0 0 0 0 0 0 -1.5313 -4.7122 -0.7191 C 0 0 0 0 0 0 -1.6418 -6.0417 -0.9909 O 0 0 0 0 0 0 -1.8080 -4.2332 -3.0399 O 0 0 0 0 0 0 -2.1676 -3.3155 -4.0608 C 0 0 0 0 0 0 -1.0742 -0.5118 0.2129 C 0 0 0 0 0 0 0.3738 1.4399 -0.2110 C 0 0 0 0 0 0 1.7593 1.8907 -0.7028 C 0 0 0 0 0 0 2.8197 1.2694 0.0870 N 0 0 0 0 0 0 2.7616 -0.1882 0.1432 C 0 0 0 0 0 0 1.3779 -0.6589 0.6291 C 0 0 0 0 0 0 3.6899 1.9857 0.8447 C 0 0 0 0 0 0 5.0555 1.6230 0.8700 C 0 0 0 0 0 0 5.9777 2.3519 1.6463 C 0 0 0 0 0 0 5.5434 3.4502 2.4114 C 0 0 0 0 0 0 4.1843 3.8158 2.4019 C 0 0 0 0 0 0 3.2603 3.0893 1.6273 C 0 0 0 0 0 0 1.9496 3.4377 1.6660 F 0 0 0 0 0 0 -1.2817 -5.8984 3.5327 H 0 0 0 0 0 0 -0.3249 -4.4644 3.1843 H 0 0 0 0 0 0 -2.1034 -4.3759 3.2141 H 0 0 0 0 0 0 -1.0520 -2.6253 1.9431 H 0 0 0 0 0 0 -1.5377 -1.6447 -2.2185 H 0 0 0 0 0 0 -1.6034 -6.5434 -0.1888 H 0 0 0 0 0 0 -3.0487 -2.7342 -3.7856 H 0 0 0 0 0 0 -1.3447 -2.6405 -4.2972 H 0 0 0 0 0 0 -2.4093 -3.8684 -4.9687 H 0 0 0 0 0 0 -1.2565 -0.3218 1.2727 H 0 0 0 0 0 0 -1.8352 0.0484 -0.3342 H 0 0 0 0 0 0 -0.3928 1.8512 -0.8698 H 0 0 0 0 0 0 0.1826 1.8455 0.7843 H 0 0 0 0 0 0 1.8987 1.6112 -1.7487 H 0 0 0 0 0 0 1.8360 2.9797 -0.6821 H 0 0 0 0 0 0 3.5305 -0.5837 0.8101 H 0 0 0 0 0 0 2.9807 -0.5912 -0.8473 H 0 0 0 0 0 0 1.2524 -0.3960 1.6813 H 0 0 0 0 0 0 1.3395 -1.7474 0.5702 H 0 0 0 0 0 0 5.4155 0.7944 0.2781 H 0 0 0 0 0 0 7.0221 2.0717 1.6505 H 0 0 0 0 0 0 6.2514 4.0110 3.0063 H 0 0 0 0 0 0 3.8458 4.6531 2.9946 H 0 0 0 0 0 0 0.2812 -0.0433 -0.1704 N 0 3 0 0 0 0 0.4363 -0.3524 -1.1187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862835 > 53.5913 > 9.8591e-05 > 1 > ZINC03862835-2227 $$$$ ZINC03862836 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.0294 1.5926 -1.3974 C 0 0 0 0 0 0 -0.1085 1.1035 -0.2786 C 0 0 0 0 0 0 -0.7659 1.3133 0.9625 O 0 0 0 0 0 0 -0.1479 0.8856 2.1182 C 0 0 0 0 0 0 1.1619 0.3485 2.1816 C 0 0 0 0 0 0 1.7106 -0.0543 3.4209 C 0 0 0 0 0 0 0.9433 0.0637 4.5998 C 0 0 0 0 0 0 -0.3557 0.5994 4.5413 C 0 0 0 0 0 0 -0.8901 1.0100 3.3080 C 0 0 0 0 0 0 -2.1424 1.5343 3.2493 O 0 0 0 0 0 0 3.1236 -0.6024 3.4936 C 0 0 0 0 0 0 4.2560 1.5841 3.1186 C 0 0 0 0 0 0 5.2356 2.6016 3.7254 C 0 0 0 0 0 0 6.4921 1.9321 4.0529 N 0 0 0 0 0 0 6.2973 0.8793 5.0463 C 0 0 0 0 0 0 5.3528 -0.1905 4.4753 C 0 0 0 0 0 0 7.6258 2.0104 3.2433 C 0 0 0 0 0 0 8.6103 1.1726 3.5166 N 0 0 0 0 0 0 9.7043 1.2385 2.7386 C 0 0 0 0 0 0 9.7795 2.1213 1.6580 C 0 0 0 0 0 0 8.6629 2.9335 1.4425 C 0 0 0 0 0 0 7.5761 2.8557 2.2293 N 0 0 0 0 0 0 -1.9735 1.0471 -1.3944 H 0 0 0 0 0 0 -1.2563 2.6530 -1.2841 H 0 0 0 0 0 0 -0.5675 1.4528 -2.3750 H 0 0 0 0 0 0 0.1106 0.0440 -0.4214 H 0 0 0 0 0 0 0.8312 1.6566 -0.3106 H 0 0 0 0 0 0 1.7527 0.2434 1.2842 H 0 0 0 0 0 0 1.3286 -0.2559 5.5579 H 0 0 0 0 0 0 -0.9519 0.6944 5.4386 H 0 0 0 0 0 0 -2.3693 1.7320 2.3496 H 0 0 0 0 0 0 3.1083 -1.4793 4.1441 H 0 0 0 0 0 0 3.4513 -0.9529 2.5128 H 0 0 0 0 0 0 4.6327 1.2472 2.1508 H 0 0 0 0 0 0 3.3042 2.0827 2.9293 H 0 0 0 0 0 0 4.8213 3.0404 4.6342 H 0 0 0 0 0 0 5.3785 3.4409 3.0427 H 0 0 0 0 0 0 5.8792 1.3207 5.9521 H 0 0 0 0 0 0 7.2391 0.4244 5.3581 H 0 0 0 0 0 0 5.1659 -0.9514 5.2351 H 0 0 0 0 0 0 5.8382 -0.6952 3.6371 H 0 0 0 0 0 0 10.5194 0.5702 2.9746 H 0 0 0 0 0 0 10.6555 2.1773 1.0273 H 0 0 0 0 0 0 8.6328 3.6406 0.6267 H 0 0 0 0 0 0 4.0669 0.4125 4.0241 N 0 3 0 0 0 0 3.6361 0.7887 4.8562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03862836 > -107.5 > 0.00016953 > 1 > ZINC03862836-2228 $$$$ ZINC03862837 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.0134 3.2818 6.1741 C 0 0 0 0 0 0 0.9692 2.9155 5.0525 C 0 0 0 0 0 0 0.6769 3.7031 3.7637 C 0 0 0 0 0 0 1.6408 3.3084 2.6314 C 0 0 0 0 0 0 1.9001 1.0470 3.5964 C 0 0 0 0 0 0 0.9437 1.4079 4.7469 C 0 0 0 0 0 0 2.3617 1.4167 1.1790 C 0 0 0 0 0 0 1.4981 1.6308 -0.0761 C 0 0 1 0 0 0 1.4334 2.6954 -0.3096 H 0 0 0 0 0 0 2.0226 0.8926 -1.3244 C 0 0 0 0 0 0 1.1220 1.0812 -2.4463 N 0 0 0 0 0 0 0.0740 0.2336 -2.8209 C 0 0 0 0 0 0 -0.3576 -0.9859 -2.2556 C 0 0 0 0 0 0 -1.4590 -1.6682 -2.8039 C 0 0 0 0 0 0 -2.1318 -1.1342 -3.9174 C 0 0 0 0 0 0 -1.7032 0.0815 -4.4828 C 0 0 0 0 0 0 -0.5993 0.7849 -3.9488 C 0 0 0 0 0 0 0.0723 2.0110 -4.2741 C 0 0 0 0 0 0 1.1303 2.1629 -3.3322 C 0 0 0 0 0 0 1.9845 3.2853 -3.3902 C 0 0 0 0 0 0 1.7961 4.2660 -4.3813 C 0 0 0 0 0 0 0.7540 4.1283 -5.3156 C 0 0 0 0 0 0 -0.0984 3.0095 -5.2602 C 0 0 0 0 0 0 0.1936 1.1813 0.2585 O 0 0 0 0 0 0 -1.0438 3.0465 5.9038 H 0 0 0 0 0 0 0.2161 2.7421 7.0942 H 0 0 0 0 0 0 0.0299 4.3468 6.4071 H 0 0 0 0 0 0 1.9710 3.1796 5.3977 H 0 0 0 0 0 0 0.7589 4.7745 3.9571 H 0 0 0 0 0 0 -0.3544 3.5331 3.4481 H 0 0 0 0 0 0 2.6584 3.6088 2.8885 H 0 0 0 0 0 0 1.3698 3.8577 1.7289 H 0 0 0 0 0 0 1.8051 -0.0187 3.3803 H 0 0 0 0 0 0 2.9344 1.2172 3.9014 H 0 0 0 0 0 0 1.2173 0.8434 5.6405 H 0 0 0 0 0 0 -0.0720 1.0964 4.4948 H 0 0 0 0 0 0 2.5916 0.3523 1.2566 H 0 0 0 0 0 0 3.3192 1.9356 1.1053 H 0 0 0 0 0 0 3.0117 1.2566 -1.6058 H 0 0 0 0 0 0 2.1334 -0.1763 -1.1378 H 0 0 0 0 0 0 0.1508 -1.4118 -1.4041 H 0 0 0 0 0 0 -1.7875 -2.6048 -2.3760 H 0 0 0 0 0 0 -2.9758 -1.6585 -4.3432 H 0 0 0 0 0 0 -2.2234 0.4836 -5.3402 H 0 0 0 0 0 0 2.7940 3.4012 -2.6866 H 0 0 0 0 0 0 2.4528 5.1230 -4.4322 H 0 0 0 0 0 0 0.6092 4.8783 -6.0804 H 0 0 0 0 0 0 -0.8941 2.9089 -5.9840 H 0 0 0 0 0 0 -0.3164 1.1324 -0.5503 H 0 0 0 0 0 0 1.5983 1.8435 2.3783 N 0 3 0 0 0 0 0.6479 1.6136 2.0897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 50 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862837 > 8_R_24_7_10_9 > 42.417 > 8.5834e-05 > 1 > 8_R_24_7_10_9 > 8_R_24_7_10_9 > ZINC03862837-2229 $$$$ ZINC03862838 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.3295 5.3118 0.7479 C 0 0 0 0 0 0 -2.8356 5.0539 0.5467 C 0 0 0 0 0 0 -2.6629 3.6844 0.2155 O 0 0 0 0 0 0 -1.3868 3.1705 0.1322 C 0 0 0 0 0 0 -0.2221 3.9755 0.0935 C 0 0 0 0 0 0 1.0553 3.3865 -0.0138 C 0 0 0 0 0 0 1.1732 1.9832 -0.0605 C 0 0 0 0 0 0 0.0206 1.1780 -0.0216 C 0 0 0 0 0 0 -1.2662 1.7635 0.0675 C 0 0 0 0 0 0 -2.4361 1.0355 0.0977 O 0 0 0 0 0 0 -2.3590 -0.3823 0.1172 C 0 0 0 0 0 0 2.2943 4.2580 -0.0993 C 0 0 0 0 0 0 4.1372 4.9991 -1.5820 C 0 0 0 0 0 0 4.7609 4.8073 -2.9824 C 0 0 0 0 0 0 3.7580 5.1379 -4.0398 C 0 0 0 0 0 0 3.9271 5.4192 -5.4385 C 0 0 0 0 0 0 5.0338 5.5045 -6.3138 C 0 0 0 0 0 0 4.8570 5.8089 -7.6792 C 0 0 0 0 0 0 3.5676 6.0340 -8.1989 C 0 0 0 0 0 0 2.4470 5.9545 -7.3515 C 0 0 0 0 0 0 2.6314 5.6507 -5.9929 C 0 0 0 0 0 0 1.7415 5.5057 -4.9437 N 0 0 0 0 0 0 0.7396 5.6152 -5.0302 H 0 0 0 0 0 0 2.4193 5.1990 -3.7760 C 0 0 0 0 0 0 1.7970 4.9836 -2.4343 C 0 0 0 0 0 0 -4.8920 5.0823 -0.1574 H 0 0 0 0 0 0 -4.7271 4.6913 1.5516 H 0 0 0 0 0 0 -4.5185 6.3540 1.0054 H 0 0 0 0 0 0 -2.2950 5.2987 1.4624 H 0 0 0 0 0 0 -2.4608 5.6897 -0.2562 H 0 0 0 0 0 0 -0.3035 5.0507 0.1390 H 0 0 0 0 0 0 2.1399 1.5030 -0.1231 H 0 0 0 0 0 0 0.1449 0.1060 -0.0615 H 0 0 0 0 0 0 -1.8985 -0.7698 -0.7924 H 0 0 0 0 0 0 -1.8058 -0.7409 0.9862 H 0 0 0 0 0 0 -3.3663 -0.7949 0.1764 H 0 0 0 0 0 0 2.0900 5.2492 0.3105 H 0 0 0 0 0 0 3.0638 3.8144 0.5356 H 0 0 0 0 0 0 4.0455 6.0647 -1.3607 H 0 0 0 0 0 0 4.8118 4.5823 -0.8320 H 0 0 0 0 0 0 5.6483 5.4344 -3.0866 H 0 0 0 0 0 0 5.1016 3.7783 -3.1083 H 0 0 0 0 0 0 6.0311 5.3357 -5.9364 H 0 0 0 0 0 0 5.7154 5.8710 -8.3354 H 0 0 0 0 0 0 3.4412 6.2672 -9.2480 H 0 0 0 0 0 0 1.4596 6.1269 -7.7539 H 0 0 0 0 0 0 0.9201 4.3421 -2.5367 H 0 0 0 0 0 0 1.4527 5.9400 -2.0371 H 0 0 0 0 0 0 2.7852 4.3684 -1.4960 N 0 3 2 0 0 0 2.9035 3.4227 -1.8308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862838 > 49_S_25_12_13_50 > 32.1768 > 5.73122e-05 > 1 > 49_S_25_12_13_50 > 49_S_25_12_13_50 > ZINC03862838-2230 $$$$ ZINC03862840 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 10.1358 -0.6936 0.2655 C 0 0 0 0 0 0 8.6695 -1.0331 0.3206 C 0 0 0 0 0 0 8.2186 -2.3061 0.5694 C 0 0 0 0 0 0 6.4834 -2.3702 0.6350 S 0 0 0 0 0 0 6.3371 -0.6757 0.2652 C 0 0 0 0 0 0 7.5904 -0.0946 0.1503 C 0 0 0 0 0 0 7.7943 1.3613 -0.1056 C 0 0 0 0 0 0 7.2996 2.2512 0.5855 O 0 0 0 0 0 0 8.4609 1.6322 -1.2344 N 0 0 0 0 0 0 8.5282 2.9648 -1.8208 C 0 0 0 0 0 0 7.1367 3.4074 -2.3402 C 0 0 0 0 0 0 5.9220 4.9899 -3.7679 C 0 0 0 0 0 0 7.2385 5.8375 -1.8806 C 0 0 0 0 0 0 5.0882 -0.1493 0.1628 N 0 0 0 0 0 0 4.6083 0.6319 -0.8179 C 0 0 0 0 0 0 5.2536 0.9873 -1.8086 O 0 0 0 0 0 0 3.1686 1.0237 -0.6699 C 0 0 0 0 0 0 2.3424 1.1059 -1.8126 C 0 0 0 0 0 0 0.9922 1.4889 -1.6902 C 0 0 0 0 0 0 0.4621 1.8042 -0.4248 C 0 0 0 0 0 0 1.2826 1.7412 0.7174 C 0 0 0 0 0 0 2.6325 1.3562 0.5964 C 0 0 0 0 0 0 9.0224 -3.5457 0.7961 C 0 0 0 0 0 0 10.7346 -1.3903 0.8529 H 0 0 0 0 0 0 10.5115 -0.7265 -0.7570 H 0 0 0 0 0 0 10.3399 0.2989 0.6677 H 0 0 0 0 0 0 8.7930 0.8358 -1.7602 H 0 0 0 0 0 0 8.9145 3.6491 -1.0639 H 0 0 0 0 0 0 9.2556 2.9469 -2.6330 H 0 0 0 0 0 0 6.8230 2.6935 -3.1045 H 0 0 0 0 0 0 6.3815 3.3563 -1.5537 H 0 0 0 0 0 0 5.0004 4.8967 -3.1894 H 0 0 0 0 0 0 5.9352 5.9813 -4.2237 H 0 0 0 0 0 0 5.8825 4.2606 -4.5790 H 0 0 0 0 0 0 8.1738 5.7596 -1.3261 H 0 0 0 0 0 0 7.2209 6.8292 -2.3357 H 0 0 0 0 0 0 6.4184 5.7862 -1.1614 H 0 0 0 0 0 0 4.3983 -0.4990 0.8106 H 0 0 0 0 0 0 2.7422 0.8618 -2.7870 H 0 0 0 0 0 0 0.3605 1.5370 -2.5660 H 0 0 0 0 0 0 -0.5748 2.0952 -0.3300 H 0 0 0 0 0 0 0.8745 1.9899 1.6872 H 0 0 0 0 0 0 3.2508 1.3294 1.4829 H 0 0 0 0 0 0 9.5454 -3.4998 1.7517 H 0 0 0 0 0 0 8.3874 -4.4322 0.8081 H 0 0 0 0 0 0 9.7639 -3.6815 0.0086 H 0 0 0 0 0 0 7.1158 4.7771 -2.9131 N 0 3 0 0 0 0 7.9182 4.8539 -3.5231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 47 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 47 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03862840 > 28.7907 > 9.95512e-05 > 1 > ZINC03862840-2231 $$$$ ZINC03862843 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.5356 1.5806 -0.7520 C 0 0 0 0 0 0 -6.1957 0.9381 -0.3851 C 0 0 0 0 0 0 -5.3451 1.9252 0.1790 O 0 0 0 0 0 0 -4.1198 1.5842 0.5845 C 0 0 0 0 0 0 -3.6198 0.4623 0.5104 O 0 0 0 0 0 0 -3.3856 2.7910 1.1965 C 0 0 1 0 0 0 -3.5487 3.6798 0.5852 H 0 0 0 0 0 0 -3.9729 3.0215 2.6127 C 0 0 0 0 0 0 -3.1400 3.9880 3.4541 C 0 0 0 0 0 0 -1.7094 3.4601 3.5305 C 0 0 0 0 0 0 -1.1133 3.3362 2.1227 C 0 0 0 0 0 0 -1.3049 2.4100 -0.1476 C 0 0 0 0 0 0 -0.0268 1.5944 -0.1276 C 0 0 0 0 0 0 -0.0908 0.1846 -0.0874 C 0 0 0 0 0 0 1.0953 -0.5727 -0.0412 C 0 0 0 0 0 0 2.3462 0.0731 -0.0380 C 0 0 0 0 0 0 2.4175 1.4815 -0.0961 C 0 0 0 0 0 0 1.2303 2.2370 -0.1388 C 0 0 0 0 0 0 3.6192 2.1415 -0.0830 O 0 0 0 0 0 0 4.5825 1.7436 -0.9745 C 0 0 0 0 0 0 5.8282 1.2975 -0.4899 C 0 0 0 0 0 0 6.8333 0.8893 -1.3885 C 0 0 0 0 0 0 6.5967 0.9310 -2.7763 C 0 0 0 0 0 0 5.3559 1.3840 -3.2653 C 0 0 0 0 0 0 4.3510 1.7923 -2.3664 C 0 0 0 0 0 0 -8.0268 2.0004 0.1263 H 0 0 0 0 0 0 -7.4053 2.3812 -1.4806 H 0 0 0 0 0 0 -8.2111 0.8437 -1.1876 H 0 0 0 0 0 0 -5.7304 0.5070 -1.2730 H 0 0 0 0 0 0 -6.3519 0.1279 0.3291 H 0 0 0 0 0 0 -4.0550 2.0740 3.1509 H 0 0 0 0 0 0 -4.9934 3.4019 2.5313 H 0 0 0 0 0 0 -3.5638 4.0771 4.4565 H 0 0 0 0 0 0 -3.1583 4.9897 3.0204 H 0 0 0 0 0 0 -1.6870 2.4959 4.0422 H 0 0 0 0 0 0 -1.0989 4.1358 4.1329 H 0 0 0 0 0 0 -0.0991 2.9443 2.2144 H 0 0 0 0 0 0 -1.0203 4.3330 1.6869 H 0 0 0 0 0 0 -1.1065 3.4173 -0.5190 H 0 0 0 0 0 0 -1.9559 1.9515 -0.8926 H 0 0 0 0 0 0 -1.0411 -0.3330 -0.0962 H 0 0 0 0 0 0 1.0513 -1.6529 -0.0107 H 0 0 0 0 0 0 3.2538 -0.5137 0.0005 H 0 0 0 0 0 0 1.3069 3.3144 -0.1796 H 0 0 0 0 0 0 6.0133 1.2679 0.5739 H 0 0 0 0 0 0 7.7871 0.5466 -1.0136 H 0 0 0 0 0 0 7.3690 0.6194 -3.4657 H 0 0 0 0 0 0 5.1774 1.4200 -4.3304 H 0 0 0 0 0 0 3.4029 2.1419 -2.7465 H 0 0 0 0 0 0 -1.9198 2.4679 1.2126 N 0 3 2 0 0 0 -1.8796 1.5173 1.5603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 50 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862843 > 6_R_50_4_8_7 > 50_R_6_12_11_51 > 22.1659 > 5.72207e-05 > 1 > 6_R_50_4_8_7 > 50_R_6_12_11_51 > 6_R_50_4_8_7 > 50_R_6_12_11_51 > ZINC03862843-2232 $$$$ ZINC03862844 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.7844 1.8546 -4.0970 C 0 0 0 0 0 0 -7.2987 2.1007 -3.8236 C 0 0 0 0 0 0 -6.8926 1.3124 -2.7147 O 0 0 0 0 0 0 -5.6286 1.3768 -2.2898 C 0 0 0 0 0 0 -4.7356 2.0664 -2.7807 O 0 0 0 0 0 0 -5.4140 0.4767 -1.0596 C 0 0 2 0 0 0 -5.9147 -0.4820 -1.2031 H 0 0 0 0 0 0 -6.0303 1.2065 0.1616 C 0 0 0 0 0 0 -5.6292 0.5800 1.4970 C 0 0 0 0 0 0 -4.1051 0.5487 1.5842 C 0 0 0 0 0 0 -3.5242 -0.2657 0.4216 C 0 0 0 0 0 0 -3.3548 -0.5966 -2.0083 C 0 0 0 0 0 0 -1.8603 -0.3671 -2.1125 C 0 0 0 0 0 0 -0.9442 -1.3563 -1.6929 C 0 0 0 0 0 0 0.4405 -1.1100 -1.7699 C 0 0 0 0 0 0 0.9133 0.1240 -2.2570 C 0 0 0 0 0 0 0.0047 1.1148 -2.6746 C 0 0 0 0 0 0 -1.3811 0.8599 -2.6172 C 0 0 0 0 0 0 0.4765 2.3149 -3.1369 O 0 0 0 0 0 0 0.0365 3.4433 -2.4952 C 0 0 0 0 0 0 0.4081 3.7021 -1.1588 C 0 0 0 0 0 0 -0.0589 4.8604 -0.5068 C 0 0 0 0 0 0 -0.8960 5.7640 -1.1902 C 0 0 0 0 0 0 -1.2618 5.5116 -2.5270 C 0 0 0 0 0 0 -0.7934 4.3540 -3.1790 C 0 0 0 0 0 0 -9.1250 2.4495 -4.9451 H 0 0 0 0 0 0 -8.9766 0.8069 -4.3295 H 0 0 0 0 0 0 -9.3956 2.1268 -3.2360 H 0 0 0 0 0 0 -7.1266 3.1576 -3.6129 H 0 0 0 0 0 0 -6.7070 1.8415 -4.7030 H 0 0 0 0 0 0 -5.7323 2.2579 0.1677 H 0 0 0 0 0 0 -7.1192 1.2108 0.0777 H 0 0 0 0 0 0 -6.0431 1.1595 2.3246 H 0 0 0 0 0 0 -6.0409 -0.4269 1.5882 H 0 0 0 0 0 0 -3.7031 1.5639 1.5788 H 0 0 0 0 0 0 -3.7991 0.1076 2.5350 H 0 0 0 0 0 0 -3.8343 -1.3073 0.5261 H 0 0 0 0 0 0 -2.4362 -0.2584 0.5067 H 0 0 0 0 0 0 -3.7727 -0.3766 -2.9912 H 0 0 0 0 0 0 -3.5680 -1.6525 -1.8306 H 0 0 0 0 0 0 -1.2853 -2.3105 -1.3152 H 0 0 0 0 0 0 1.1469 -1.8666 -1.4568 H 0 0 0 0 0 0 1.9762 0.3136 -2.3133 H 0 0 0 0 0 0 -2.0644 1.6244 -2.9609 H 0 0 0 0 0 0 1.0601 3.0159 -0.6380 H 0 0 0 0 0 0 0.2362 5.0632 0.5129 H 0 0 0 0 0 0 -1.2445 6.6594 -0.6945 H 0 0 0 0 0 0 -1.8911 6.2127 -3.0567 H 0 0 0 0 0 0 -1.0652 4.1663 -4.2077 H 0 0 0 0 0 0 -3.9380 0.2442 -0.9201 N 0 3 1 0 0 0 -3.5301 1.1626 -1.0509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 50 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862844 > 6_S_50_4_8_7 > 50_S_6_12_11_51 > 21.4779 > 5.14863e-05 > 1 > 6_S_50_4_8_7 > 50_S_6_12_11_51 > 6_S_50_4_8_7 > 50_S_6_12_11_51 > ZINC03862844-2233 $$$$ ZINC03862852 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.6470 3.3914 4.1192 C 0 0 0 0 0 0 -2.6497 2.8693 3.0992 C 0 0 0 0 0 0 -1.6652 3.7433 2.5882 C 0 0 0 0 0 0 -0.7149 3.2787 1.6590 C 0 0 0 0 0 0 -0.7575 1.9377 1.2356 C 0 0 0 0 0 0 -1.7222 1.0524 1.7525 C 0 0 0 0 0 0 -2.6761 1.5146 2.6841 C 0 0 0 0 0 0 -3.6984 0.5430 3.2490 C 0 0 0 0 0 0 0.4026 1.3596 -0.0000 S 0 0 0 0 0 0 0.5382 -0.0966 0.1268 O 0 0 0 0 0 0 1.5729 2.2459 0.0021 O 0 0 0 0 0 0 -0.4335 1.6492 -1.4934 N 0 0 0 0 0 0 -1.5203 0.7490 -1.9124 C 0 0 0 0 0 0 -2.8925 1.4013 -1.6626 C 0 0 0 0 0 0 -1.8859 3.6308 -1.7910 C 0 0 0 0 0 0 -0.4999 3.0114 -2.0465 C 0 0 0 0 0 0 -4.3063 3.3776 -2.1967 C 0 0 0 0 0 0 -5.3292 2.6237 -3.0237 C 0 0 0 0 0 0 -5.3597 2.7831 -4.4267 C 0 0 0 0 0 0 -6.2954 2.0670 -5.1976 C 0 0 0 0 0 0 -7.2046 1.1938 -4.5715 C 0 0 0 0 0 0 -7.1839 1.0398 -3.1726 C 0 0 0 0 0 0 -6.2502 1.7544 -2.3981 C 0 0 0 0 0 0 -3.5345 2.8626 5.0665 H 0 0 0 0 0 0 -3.5009 4.4540 4.3164 H 0 0 0 0 0 0 -4.6700 3.2552 3.7682 H 0 0 0 0 0 0 -1.6211 4.7707 2.9236 H 0 0 0 0 0 0 0.0514 3.9396 1.2789 H 0 0 0 0 0 0 -1.7124 0.0189 1.4355 H 0 0 0 0 0 0 -3.5875 0.4621 4.3311 H 0 0 0 0 0 0 -4.7134 0.8765 3.0322 H 0 0 0 0 0 0 -3.5767 -0.4570 2.8313 H 0 0 0 0 0 0 -1.3913 0.5111 -2.9697 H 0 0 0 0 0 0 -1.4479 -0.2040 -1.3842 H 0 0 0 0 0 0 -3.0928 1.4841 -0.5940 H 0 0 0 0 0 0 -3.6609 0.7418 -2.0684 H 0 0 0 0 0 0 -2.0314 3.8210 -0.7268 H 0 0 0 0 0 0 -1.9347 4.6019 -2.2871 H 0 0 0 0 0 0 0.2844 3.6353 -1.6129 H 0 0 0 0 0 0 -0.2849 2.9664 -3.1155 H 0 0 0 0 0 0 -4.6257 3.4367 -1.1540 H 0 0 0 0 0 0 -4.2698 4.4041 -2.5669 H 0 0 0 0 0 0 -4.6814 3.4579 -4.9300 H 0 0 0 0 0 0 -6.3261 2.1902 -6.2719 H 0 0 0 0 0 0 -7.9268 0.6489 -5.1645 H 0 0 0 0 0 0 -7.8933 0.3762 -2.6965 H 0 0 0 0 0 0 -6.2582 1.6274 -1.3243 H 0 0 0 0 0 0 -2.9672 2.7459 -2.2970 N 0 3 0 0 0 0 -2.7965 2.6044 -3.2826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 48 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862852 > 5.51202 > 7.23552e-05 > 1 > ZINC03862852-2234 $$$$ ZINC03862862 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.0547 0.0402 9.8440 C 0 0 0 0 0 0 5.0922 -0.6231 8.4632 C 0 0 0 0 0 0 3.8889 -0.2456 7.6196 C 0 0 0 0 0 0 3.9359 0.8929 6.7905 C 0 0 0 0 0 0 2.8163 1.2515 6.0165 C 0 0 0 0 0 0 1.6421 0.4689 6.0648 C 0 0 0 0 0 0 1.5917 -0.6646 6.9050 C 0 0 0 0 0 0 2.7131 -1.0201 7.6781 C 0 0 0 0 0 0 0.4430 0.8353 5.2135 C 0 0 0 0 0 0 -0.9828 0.0313 3.3650 C 0 0 0 0 0 0 -1.1030 -1.0151 2.2425 C 0 0 0 0 0 0 0.0197 -0.8909 1.2987 N 0 0 0 0 0 0 1.3594 -0.8917 1.9094 C 0 0 0 0 0 0 1.4409 0.1513 3.0385 C 0 0 0 0 0 0 -0.2261 -0.1554 -0.2535 S 0 0 0 0 0 0 -1.5657 -0.5578 -0.6991 O 0 0 0 0 0 0 0.9716 -0.4493 -1.0496 O 0 0 0 0 0 0 -0.2493 1.5968 0.1193 C 0 0 0 0 0 0 -1.4695 2.2271 0.4340 C 0 0 0 0 0 0 -1.4807 3.5975 0.7634 C 0 0 0 0 0 0 -0.2756 4.3294 0.7707 C 0 0 0 0 0 0 0.9409 3.6979 0.4400 C 0 0 0 0 0 0 0.9553 2.3277 0.1100 C 0 0 0 0 0 0 5.9262 -0.2421 10.4353 H 0 0 0 0 0 0 5.0491 1.1273 9.7603 H 0 0 0 0 0 0 4.1658 -0.2569 10.4013 H 0 0 0 0 0 0 5.1323 -1.7076 8.5744 H 0 0 0 0 0 0 6.0064 -0.3379 7.9404 H 0 0 0 0 0 0 4.8317 1.4984 6.7565 H 0 0 0 0 0 0 2.8749 2.1345 5.3953 H 0 0 0 0 0 0 0.6985 -1.2687 6.9802 H 0 0 0 0 0 0 2.6694 -1.8840 8.3278 H 0 0 0 0 0 0 0.4939 1.8830 4.9099 H 0 0 0 0 0 0 -0.4491 0.7365 5.8352 H 0 0 0 0 0 0 -1.1403 1.0363 2.9705 H 0 0 0 0 0 0 -1.7757 -0.1420 4.0950 H 0 0 0 0 0 0 -2.0541 -0.9057 1.7172 H 0 0 0 0 0 0 -1.1061 -2.0267 2.6520 H 0 0 0 0 0 0 1.5713 -1.8924 2.2901 H 0 0 0 0 0 0 2.1216 -0.6961 1.1524 H 0 0 0 0 0 0 1.3952 1.1626 2.6325 H 0 0 0 0 0 0 2.4154 0.0564 3.5198 H 0 0 0 0 0 0 -2.3905 1.6617 0.4044 H 0 0 0 0 0 0 -2.4146 4.0943 0.9891 H 0 0 0 0 0 0 -0.2881 5.3858 1.0045 H 0 0 0 0 0 0 1.8579 4.2712 0.4189 H 0 0 0 0 0 0 1.8792 1.8386 -0.1656 H 0 0 0 0 0 0 0.3454 -0.0494 4.0263 N 0 3 0 0 0 0 0.4465 -0.9928 4.3734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862862 > 6.91023 > 0.000106257 > 1 > ZINC03862862-2235 $$$$ ZINC03862863 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.9799 -2.2531 0.5930 C 0 0 0 0 0 0 -3.6480 -1.5835 0.3193 C 0 0 0 0 0 0 -3.2549 -1.3078 -1.0053 C 0 0 0 0 0 0 -2.0142 -0.6946 -1.2617 C 0 0 0 0 0 0 -1.1602 -0.3496 -0.1917 C 0 0 0 0 0 0 -1.5499 -0.6376 1.1344 C 0 0 0 0 0 0 -2.7912 -1.2514 1.3875 C 0 0 0 0 0 0 0.1645 0.3360 -0.4605 C 0 0 0 0 0 0 -0.8016 2.5390 -1.0977 C 0 0 0 0 0 0 -0.9521 4.0048 -0.6522 C 0 0 0 0 0 0 0.3685 4.6303 -0.4722 N 0 0 0 0 0 0 1.3026 3.8890 0.3905 C 0 0 0 0 0 0 1.4198 2.4256 -0.0726 C 0 0 0 0 0 0 0.9776 5.7285 -1.6699 S 0 0 0 0 0 0 -0.1716 6.5090 -2.1442 O 0 0 0 0 0 0 2.1582 6.3740 -1.0830 O 0 0 0 0 0 0 1.5149 4.6415 -2.9883 C 0 0 0 0 0 0 2.8346 4.1496 -2.9926 C 0 0 0 0 0 0 3.2424 3.2587 -4.0051 C 0 0 0 0 0 0 2.3330 2.8685 -5.0115 C 0 0 0 0 0 0 1.0173 3.3793 -5.0107 C 0 0 0 0 0 0 0.6072 4.2706 -3.9994 C 0 0 0 0 0 0 2.7815 1.9331 -6.1165 C 0 0 0 0 0 0 -4.8639 -3.3375 0.5946 H 0 0 0 0 0 0 -5.3796 -1.9514 1.5618 H 0 0 0 0 0 0 -5.7153 -1.9899 -0.1681 H 0 0 0 0 0 0 -3.9040 -1.5747 -1.8286 H 0 0 0 0 0 0 -1.7320 -0.5005 -2.2873 H 0 0 0 0 0 0 -0.9067 -0.4056 1.9717 H 0 0 0 0 0 0 -3.0838 -1.4767 2.4044 H 0 0 0 0 0 0 0.4784 0.1720 -1.4936 H 0 0 0 0 0 0 0.9188 -0.1379 0.1707 H 0 0 0 0 0 0 -0.4031 2.4828 -2.1113 H 0 0 0 0 0 0 -1.7954 2.0904 -1.1326 H 0 0 0 0 0 0 -1.5025 4.0694 0.2880 H 0 0 0 0 0 0 -1.5421 4.5668 -1.3791 H 0 0 0 0 0 0 0.9465 3.9438 1.4207 H 0 0 0 0 0 0 2.2826 4.3705 0.3902 H 0 0 0 0 0 0 2.0465 1.8808 0.6359 H 0 0 0 0 0 0 1.9239 2.3678 -1.0383 H 0 0 0 0 0 0 3.5304 4.4695 -2.2297 H 0 0 0 0 0 0 4.2607 2.8940 -4.0204 H 0 0 0 0 0 0 0.3269 3.1071 -5.7977 H 0 0 0 0 0 0 -0.3924 4.6821 -4.0024 H 0 0 0 0 0 0 3.1877 2.5062 -6.9510 H 0 0 0 0 0 0 3.5557 1.2501 -5.7653 H 0 0 0 0 0 0 1.9492 1.3349 -6.4890 H 0 0 0 0 0 0 0.0809 1.7874 -0.1636 N 0 3 0 0 0 0 -0.3451 1.8613 0.7495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862863 > 4.81708 > 5.56966e-05 > 1 > ZINC03862863-2236 $$$$ ZINC03862864 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.0228 3.1349 3.8814 C 0 0 0 0 0 0 -2.9331 2.7035 2.9204 C 0 0 0 0 0 0 -2.9089 1.3804 2.4296 C 0 0 0 0 0 0 -1.8809 0.9701 1.5578 C 0 0 0 0 0 0 -0.8844 1.8889 1.1753 C 0 0 0 0 0 0 -0.8921 3.2057 1.6750 C 0 0 0 0 0 0 -1.9211 3.6136 2.5468 C 0 0 0 0 0 0 0.3899 1.3853 0.0216 S 0 0 0 0 0 0 0.5199 -0.0759 0.0746 O 0 0 0 0 0 0 1.5503 2.2690 0.1886 O 0 0 0 0 0 0 -0.3009 1.7641 -1.5247 N 0 0 0 0 0 0 -1.3333 0.8883 -2.1030 C 0 0 0 0 0 0 -2.7272 1.5256 -1.9599 C 0 0 0 0 0 0 -1.7270 3.7590 -1.8593 C 0 0 0 0 0 0 -0.3179 3.1560 -2.0030 C 0 0 0 0 0 0 -4.0891 3.5270 -2.5362 C 0 0 0 0 0 0 -5.0058 2.8206 -3.5147 C 0 0 0 0 0 0 -4.8819 3.0647 -4.8998 C 0 0 0 0 0 0 -5.7166 2.3904 -5.8106 C 0 0 0 0 0 0 -6.6769 1.4743 -5.3429 C 0 0 0 0 0 0 -6.8112 1.2330 -3.9612 C 0 0 0 0 0 0 -5.9784 1.9096 -3.0476 C 0 0 0 0 0 0 -7.8613 0.2594 -3.4642 C 0 0 0 0 0 0 -3.7138 2.9425 4.9096 H 0 0 0 0 0 0 -4.2351 4.2002 3.7847 H 0 0 0 0 0 0 -4.9492 2.5895 3.6979 H 0 0 0 0 0 0 -3.6651 0.6711 2.7383 H 0 0 0 0 0 0 -1.8436 -0.0469 1.1930 H 0 0 0 0 0 0 -0.1020 3.8901 1.3998 H 0 0 0 0 0 0 -1.9187 4.6190 2.9458 H 0 0 0 0 0 0 -1.0948 0.7100 -3.1530 H 0 0 0 0 0 0 -1.3102 -0.0927 -1.6241 H 0 0 0 0 0 0 -3.0349 1.5497 -0.9139 H 0 0 0 0 0 0 -3.4465 0.8892 -2.4774 H 0 0 0 0 0 0 -1.9837 3.8881 -0.8069 H 0 0 0 0 0 0 -1.7303 4.7566 -2.3024 H 0 0 0 0 0 0 0.4126 3.7543 -1.4547 H 0 0 0 0 0 0 0.0081 3.1725 -3.0444 H 0 0 0 0 0 0 -4.5230 3.5243 -1.5341 H 0 0 0 0 0 0 -4.0200 4.5733 -2.8402 H 0 0 0 0 0 0 -4.1609 3.7731 -5.2834 H 0 0 0 0 0 0 -5.6304 2.5782 -6.8724 H 0 0 0 0 0 0 -7.3187 0.9659 -6.0501 H 0 0 0 0 0 0 -6.0985 1.7247 -1.9890 H 0 0 0 0 0 0 -8.8204 0.7657 -3.3495 H 0 0 0 0 0 0 -7.9942 -0.5621 -4.1695 H 0 0 0 0 0 0 -7.5832 -0.1694 -2.5011 H 0 0 0 0 0 0 -2.7429 2.9029 -2.5247 N 0 3 0 0 0 0 -2.4680 2.8149 -3.4929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 48 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862864 > 4.71213 > 8.14715e-05 > 1 > ZINC03862864-2237 $$$$ ZINC03862865 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 5.6854 -1.9571 -5.7441 C 0 0 0 0 0 0 5.6274 -0.4171 -5.7764 C 0 0 0 0 0 0 5.0754 0.0025 -7.1562 C 0 0 0 0 0 0 7.0543 0.1521 -5.6505 C 0 0 0 0 0 0 4.7651 0.0885 -4.6051 C 0 0 0 0 0 0 5.1473 -0.2159 -3.2786 C 0 0 0 0 0 0 4.3796 0.2211 -2.1828 C 0 0 0 0 0 0 3.2044 0.9756 -2.3855 C 0 0 0 0 0 0 2.8203 1.2926 -3.7085 C 0 0 0 0 0 0 3.5906 0.8537 -4.8029 C 0 0 0 0 0 0 2.3930 1.3881 -1.2107 C 0 0 0 0 0 0 2.6186 1.0311 -0.0497 O 0 0 0 0 0 0 1.3169 2.1297 -1.5277 O 0 0 0 0 0 0 0.4571 2.6164 -0.5070 C 0 0 0 0 0 0 -0.5957 1.5609 -0.0948 C 0 0 0 0 0 0 -0.0799 0.7685 2.2020 C 0 0 0 0 0 0 -0.5448 -0.8828 0.4228 C 0 0 0 0 0 0 0.0890 -1.3972 -0.8566 C 0 0 0 0 0 0 -0.5944 -1.2989 -2.0889 C 0 0 0 0 0 0 0.0241 -1.7329 -3.2771 C 0 0 0 0 0 0 1.3218 -2.2761 -3.2391 C 0 0 0 0 0 0 1.9971 -2.3985 -2.0108 C 0 0 0 0 0 0 1.3828 -1.9630 -0.8212 C 0 0 0 0 0 0 4.6867 -2.3899 -5.8133 H 0 0 0 0 0 0 6.2706 -2.3508 -6.5761 H 0 0 0 0 0 0 6.1418 -2.3338 -4.8290 H 0 0 0 0 0 0 5.0346 1.0873 -7.2620 H 0 0 0 0 0 0 5.7067 -0.3694 -7.9641 H 0 0 0 0 0 0 4.0746 -0.3946 -7.3296 H 0 0 0 0 0 0 7.5480 -0.1683 -4.7333 H 0 0 0 0 0 0 7.6860 -0.1686 -6.4797 H 0 0 0 0 0 0 7.0440 1.2428 -5.6510 H 0 0 0 0 0 0 6.0400 -0.7944 -3.0905 H 0 0 0 0 0 0 4.7011 -0.0362 -1.1834 H 0 0 0 0 0 0 1.9274 1.8665 -3.9088 H 0 0 0 0 0 0 3.2523 1.1184 -5.7929 H 0 0 0 0 0 0 -0.0580 3.4856 -0.9172 H 0 0 0 0 0 0 1.0234 2.9788 0.3527 H 0 0 0 0 0 0 -1.0473 1.1661 -1.0048 H 0 0 0 0 0 0 -1.4121 2.0468 0.4422 H 0 0 0 0 0 0 -1.1092 0.7880 2.5648 H 0 0 0 0 0 0 0.4663 0.0172 2.7753 H 0 0 0 0 0 0 0.3771 1.7345 2.4215 H 0 0 0 0 0 0 -0.3002 -1.5905 1.2176 H 0 0 0 0 0 0 -1.6337 -0.8741 0.3434 H 0 0 0 0 0 0 -1.5938 -0.8903 -2.1412 H 0 0 0 0 0 0 -0.4948 -1.6532 -4.2226 H 0 0 0 0 0 0 1.7998 -2.6036 -4.1522 H 0 0 0 0 0 0 2.9929 -2.8200 -1.9885 H 0 0 0 0 0 0 1.9246 -2.0612 0.1092 H 0 0 0 0 0 0 -0.0243 0.4696 0.7507 N 0 3 1 0 0 0 0.9667 0.4181 0.5171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 51 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03862865 > 51_S_15_17_16_52 > 15.5183 > 0.000132838 > 1 > 51_S_15_17_16_52 > 51_S_15_17_16_52 > ZINC03862865-2238 $$$$ ZINC03862894 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.5298 12.2186 -0.0883 C 0 0 0 0 0 0 3.6156 9.9947 -0.7086 C 0 0 0 0 0 0 2.3765 9.1997 -0.2597 C 0 0 1 0 0 0 1.5925 9.2538 -1.0177 H 0 0 0 0 0 0 2.6769 7.7262 0.0480 C 0 0 0 0 0 0 1.4202 7.0961 0.2331 O 0 0 0 0 0 0 1.3990 5.7478 0.5170 C 0 0 0 0 0 0 2.5576 4.9422 0.6543 C 0 0 0 0 0 0 2.4410 3.5693 0.9468 C 0 0 0 0 0 0 1.1706 2.9823 1.1058 C 0 0 0 0 0 0 1.0505 1.6081 1.3986 C 0 0 0 0 0 0 -0.2239 1.0292 1.5559 C 0 0 0 0 0 0 -1.3805 1.8213 1.4211 C 0 0 0 0 0 0 -1.2656 3.1944 1.1287 C 0 0 0 0 0 0 0.0083 3.7792 0.9702 C 0 0 0 0 0 0 0.1314 5.1525 0.6777 C 0 0 0 0 0 0 1.9200 9.8239 0.9278 O 0 0 0 0 0 0 2.5805 12.0570 -1.6780 C 0 0 0 0 0 0 3.4623 12.4551 -2.8864 C 0 0 0 0 0 0 2.6058 13.0171 -4.0332 C 0 0 0 0 0 0 1.7508 14.2041 -3.5611 C 0 0 0 0 0 0 0.8794 13.8220 -2.3539 C 0 0 0 0 0 0 1.7306 13.2564 -1.2046 C 0 0 0 0 0 0 5.3478 12.1725 -0.8086 H 0 0 0 0 0 0 4.2872 13.2672 0.0841 H 0 0 0 0 0 0 4.8984 11.8198 0.8581 H 0 0 0 0 0 0 4.4533 9.7103 -0.0686 H 0 0 0 0 0 0 3.9089 9.7402 -1.7283 H 0 0 0 0 0 0 3.3092 7.6290 0.9328 H 0 0 0 0 0 0 3.1941 7.2679 -0.7970 H 0 0 0 0 0 0 3.5516 5.3453 0.5423 H 0 0 0 0 0 0 3.3316 2.9662 1.0493 H 0 0 0 0 0 0 1.9311 0.9911 1.5042 H 0 0 0 0 0 0 -0.3144 -0.0241 1.7803 H 0 0 0 0 0 0 -2.3570 1.3745 1.5423 H 0 0 0 0 0 0 -2.1599 3.7920 1.0276 H 0 0 0 0 0 0 -0.7567 5.7582 0.5742 H 0 0 0 0 0 0 1.2861 9.2320 1.3294 H 0 0 0 0 0 0 1.8681 11.3094 -2.0307 H 0 0 0 0 0 0 4.1909 13.2157 -2.6026 H 0 0 0 0 0 0 4.0316 11.6003 -3.2532 H 0 0 0 0 0 0 1.9575 12.2357 -4.4334 H 0 0 0 0 0 0 3.2465 13.3311 -4.8592 H 0 0 0 0 0 0 1.1180 14.5539 -4.3790 H 0 0 0 0 0 0 2.3962 15.0446 -3.3000 H 0 0 0 0 0 0 0.1320 13.0881 -2.6604 H 0 0 0 0 0 0 0.3218 14.6953 -2.0109 H 0 0 0 0 0 0 1.0727 12.9584 -0.3863 H 0 0 0 0 0 0 2.3629 14.0561 -0.8174 H 0 0 0 0 0 0 3.3485 11.4475 -0.5529 N 0 3 2 0 0 0 2.7013 11.4029 0.2348 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862894 > 3_S_17_5_2_4 > 50_R_18_2_1_51 > 41.6459 > 7.32701e-05 > 1 > 3_S_17_5_2_4 > 50_R_18_2_1_51 > 3_S_17_5_2_4 > 50_R_18_2_1_51 > ZINC03862894-2239 $$$$ ZINC03862895 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.4066 -4.9296 1.9687 C 0 0 0 0 0 0 -2.4579 -2.8270 1.1681 C 0 0 0 0 0 0 -1.2381 -2.0148 0.7005 C 0 0 2 0 0 0 -0.4102 -2.1346 1.4024 H 0 0 0 0 0 0 -1.5346 -0.5196 0.5199 C 0 0 0 0 0 0 -0.2825 0.1092 0.3021 O 0 0 0 0 0 0 -0.2591 1.4742 0.1141 C 0 0 0 0 0 0 -1.4118 2.2996 0.1082 C 0 0 0 0 0 0 -1.2933 3.6887 -0.0926 C 0 0 0 0 0 0 -0.0268 4.2724 -0.2897 C 0 0 0 0 0 0 0.0952 5.6627 -0.4911 C 0 0 0 0 0 0 1.3657 6.2383 -0.6874 C 0 0 0 0 0 0 2.5165 5.4266 -0.6829 C 0 0 0 0 0 0 2.3997 4.0373 -0.4822 C 0 0 0 0 0 0 1.1297 3.4559 -0.2852 C 0 0 0 0 0 0 1.0047 2.0664 -0.0839 C 0 0 0 0 0 0 -0.8677 -2.5557 -0.5556 O 0 0 0 0 0 0 -3.4203 -5.0198 0.4527 C 0 0 0 0 0 0 -4.4479 -5.2681 1.5822 C 0 0 0 0 0 0 -5.7058 -5.9679 1.0404 C 0 0 0 0 0 0 -5.3514 -7.2764 0.3154 C 0 0 0 0 0 0 -4.3224 -7.0378 -0.8014 C 0 0 0 0 0 0 -3.0616 -6.3438 -0.2594 C 0 0 0 0 0 0 -1.9494 -4.9855 2.9130 H 0 0 0 0 0 0 -1.1110 -5.9397 1.6869 H 0 0 0 0 0 0 -0.4835 -4.3797 2.1539 H 0 0 0 0 0 0 -2.6856 -2.6410 2.2193 H 0 0 0 0 0 0 -3.3278 -2.4869 0.6032 H 0 0 0 0 0 0 -1.9916 -0.1188 1.4266 H 0 0 0 0 0 0 -2.2190 -0.3514 -0.3141 H 0 0 0 0 0 0 -2.4028 1.8998 0.2542 H 0 0 0 0 0 0 -2.1796 4.3067 -0.0953 H 0 0 0 0 0 0 -0.7810 6.2949 -0.4965 H 0 0 0 0 0 0 1.4577 7.3040 -0.8416 H 0 0 0 0 0 0 3.4901 5.8709 -0.8338 H 0 0 0 0 0 0 3.2896 3.4247 -0.4808 H 0 0 0 0 0 0 1.8885 1.4457 -0.0804 H 0 0 0 0 0 0 -0.2528 -1.9425 -0.9547 H 0 0 0 0 0 0 -3.9071 -4.4040 -0.3069 H 0 0 0 0 0 0 -4.0182 -5.8929 2.3661 H 0 0 0 0 0 0 -4.7404 -4.3304 2.0563 H 0 0 0 0 0 0 -6.2361 -5.3038 0.3556 H 0 0 0 0 0 0 -6.3991 -6.1761 1.8572 H 0 0 0 0 0 0 -6.2546 -7.7250 -0.1026 H 0 0 0 0 0 0 -4.9593 -8.0014 1.0309 H 0 0 0 0 0 0 -4.7720 -6.4327 -1.5906 H 0 0 0 0 0 0 -4.0552 -7.9889 -1.2653 H 0 0 0 0 0 0 -2.3703 -6.1607 -1.0838 H 0 0 0 0 0 0 -2.5619 -7.0351 0.4195 H 0 0 0 0 0 0 -2.2131 -4.2697 0.9082 N 0 3 2 0 0 0 -1.6116 -4.1868 0.0882 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862895 > 3_R_17_5_2_4 > 50_R_18_2_1_51 > 41.8998 > 9.37439e-05 > 1 > 3_R_17_5_2_4 > 50_R_18_2_1_51 > 3_R_17_5_2_4 > 50_R_18_2_1_51 > ZINC03862895-2240 $$$$ ZINC03862930 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.0180 -2.7759 -4.6308 C 0 0 0 0 0 0 6.7315 -2.5435 -3.1633 C 0 0 0 0 0 0 7.5847 -3.0174 -2.1551 C 0 0 0 0 0 0 7.1918 -2.7478 -0.8407 C 0 0 0 0 0 0 6.0726 -2.0594 -0.5575 N 0 0 0 0 0 0 5.3457 -1.6608 -1.5945 C 0 0 0 0 0 0 5.6138 -1.8611 -2.8697 N 0 0 0 0 0 0 4.2032 -0.9589 -1.3424 N 0 0 0 0 0 0 3.6007 -0.6925 -0.0517 C 0 0 0 0 0 0 2.3604 0.1701 -0.1560 C 0 0 0 0 0 0 1.1185 -0.3109 0.3085 C 0 0 0 0 0 0 -0.0337 0.4931 0.2060 C 0 0 0 0 0 0 0.0519 1.7793 -0.3611 C 0 0 0 0 0 0 1.2902 2.2622 -0.8267 C 0 0 0 0 0 0 2.4427 1.4588 -0.7246 C 0 0 0 0 0 0 7.9901 -3.1667 0.2038 O 0 0 0 0 0 0 7.4779 -2.9990 1.5223 C 0 0 0 0 0 0 8.5543 -3.5005 2.4997 C 0 0 0 0 0 0 10.9933 -3.5827 2.8875 C 0 0 0 0 0 0 12.3352 -2.8629 2.6533 C 0 0 0 0 0 0 12.2547 -1.5520 3.1949 O 0 0 0 0 0 0 11.2561 -0.7564 2.5722 C 0 0 0 0 0 0 9.8786 -1.4087 2.8024 C 0 0 0 0 0 0 6.4140 -3.6030 -5.0039 H 0 0 0 0 0 0 6.7744 -1.8867 -5.2134 H 0 0 0 0 0 0 8.0687 -3.0125 -4.7965 H 0 0 0 0 0 0 8.4827 -3.5708 -2.3856 H 0 0 0 0 0 0 3.6693 -0.7130 -2.1617 H 0 0 0 0 0 0 4.3285 -0.1897 0.5860 H 0 0 0 0 0 0 3.3597 -1.6419 0.4279 H 0 0 0 0 0 0 1.0409 -1.2978 0.7412 H 0 0 0 0 0 0 -0.9852 0.1231 0.5604 H 0 0 0 0 0 0 -0.8328 2.3950 -0.4404 H 0 0 0 0 0 0 1.3544 3.2488 -1.2629 H 0 0 0 0 0 0 3.3903 1.8338 -1.0841 H 0 0 0 0 0 0 7.2341 -1.9553 1.7264 H 0 0 0 0 0 0 6.5611 -3.5786 1.6458 H 0 0 0 0 0 0 8.2129 -3.3904 3.5307 H 0 0 0 0 0 0 8.6798 -4.5720 2.3330 H 0 0 0 0 0 0 10.8355 -3.7189 3.9595 H 0 0 0 0 0 0 11.0356 -4.5804 2.4467 H 0 0 0 0 0 0 12.5829 -2.8208 1.5911 H 0 0 0 0 0 0 13.1445 -3.4020 3.1474 H 0 0 0 0 0 0 11.4687 -0.6447 1.5075 H 0 0 0 0 0 0 11.2776 0.2438 3.0069 H 0 0 0 0 0 0 9.1168 -0.8107 2.3012 H 0 0 0 0 0 0 9.6434 -1.3897 3.8686 H 0 0 0 0 0 0 9.8610 -2.8127 2.3083 N 0 3 0 0 0 0 10.0094 -2.7830 1.3060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862930 > -87.7934 > 0.000110941 > 1 > ZINC03862930-2241 $$$$ ZINC03862932 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.9419 14.8506 0.3695 C 0 0 0 0 0 0 -6.6851 13.7543 -0.1072 C 0 0 0 0 0 0 -6.1741 12.4480 0.0161 C 0 0 0 0 0 0 -4.9147 12.2349 0.6175 C 0 0 0 0 0 0 -4.1736 13.3362 1.0980 C 0 0 0 0 0 0 -4.6876 14.6412 0.9731 C 0 0 0 0 0 0 -4.3568 10.8330 0.7360 C 0 0 0 0 0 0 -3.5264 10.4622 -0.5027 C 0 0 0 0 0 0 -2.2023 8.6471 -1.5867 C 0 0 1 0 0 0 -2.7633 8.8084 -2.5092 H 0 0 0 0 0 0 -0.7624 9.1778 -1.6975 C 0 0 0 0 0 0 0.0731 7.9021 -1.6722 C 0 0 0 0 0 0 1.2947 7.9173 -1.7404 O 0 0 0 0 0 0 -0.7019 6.8231 -1.5133 N 0 0 0 0 0 0 -1.9882 7.1592 -1.4070 C 0 0 0 0 0 0 -2.9258 6.4379 -1.0828 O 0 0 0 0 0 0 -0.1928 5.4530 -1.3906 C 0 0 0 0 0 0 0.1893 5.1047 0.0582 C 0 0 0 0 0 0 0.7035 3.6853 0.1727 C 0 0 0 0 0 0 2.0785 3.4163 0.0072 C 0 0 0 0 0 0 2.5570 2.0955 0.1077 C 0 0 0 0 0 0 1.6633 1.0400 0.3723 C 0 0 0 0 0 0 0.2900 1.3051 0.5353 C 0 0 0 0 0 0 -0.1902 2.6254 0.4351 C 0 0 0 0 0 0 -6.3377 15.8528 0.2784 H 0 0 0 0 0 0 -7.6517 13.9196 -0.5630 H 0 0 0 0 0 0 -6.7650 11.6207 -0.3505 H 0 0 0 0 0 0 -3.2118 13.1986 1.5713 H 0 0 0 0 0 0 -4.1242 15.4859 1.3448 H 0 0 0 0 0 0 -5.1878 10.1381 0.8718 H 0 0 0 0 0 0 -3.7535 10.7745 1.6438 H 0 0 0 0 0 0 -2.7121 11.1787 -0.6262 H 0 0 0 0 0 0 -4.1502 10.5375 -1.3957 H 0 0 0 0 0 0 -0.4668 9.8275 -0.8730 H 0 0 0 0 0 0 -0.5904 9.7069 -2.6362 H 0 0 0 0 0 0 0.6765 5.3238 -2.0395 H 0 0 0 0 0 0 -0.9387 4.7434 -1.7551 H 0 0 0 0 0 0 -0.6691 5.2189 0.7214 H 0 0 0 0 0 0 0.9600 5.7849 0.4249 H 0 0 0 0 0 0 2.7734 4.2179 -0.1995 H 0 0 0 0 0 0 3.6106 1.8905 -0.0189 H 0 0 0 0 0 0 2.0316 0.0268 0.4491 H 0 0 0 0 0 0 -0.3941 0.4932 0.7367 H 0 0 0 0 0 0 -1.2464 2.8155 0.5590 H 0 0 0 0 0 0 -2.9713 9.0960 -0.4030 N 0 3 0 0 0 0 -3.7337 8.4289 -0.3220 H 0 0 0 0 0 0 -2.4089 8.9980 0.4307 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 9 45 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03862932 > 9_S_45_15_11_10 > 1.14757 > 8.46562e-05 > 1 > 9_S_45_15_11_10 > 9_S_45_15_11_10 > ZINC03862932-2242 $$$$ ZINC03862933 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.8180 8.9754 1.7329 C 0 0 0 0 0 0 4.5603 8.7671 2.3298 C 0 0 0 0 0 0 4.0505 7.4615 2.4645 C 0 0 0 0 0 0 4.7993 6.3582 2.0004 C 0 0 0 0 0 0 6.0621 6.5703 1.4057 C 0 0 0 0 0 0 6.5688 7.8773 1.2726 C 0 0 0 0 0 0 4.2461 4.9554 2.1294 C 0 0 0 0 0 0 3.4260 4.5687 0.8888 C 0 0 0 0 0 0 2.1166 2.7374 -0.1858 C 0 0 2 0 0 0 2.6834 2.8915 -1.1060 H 0 0 0 0 0 0 0.6754 3.2612 -0.3121 C 0 0 0 0 0 0 -0.1552 1.9824 -0.2796 C 0 0 0 0 0 0 -1.3764 1.9921 -0.3564 O 0 0 0 0 0 0 0.6229 0.9083 -0.1042 N 0 0 0 0 0 0 1.9071 1.2506 0.0075 C 0 0 0 0 0 0 2.8452 0.5363 0.3456 O 0 0 0 0 0 0 0.1183 -0.4625 0.0288 C 0 0 0 0 0 0 -0.2725 -0.7976 1.4785 C 0 0 0 0 0 0 -0.7820 -2.2178 1.6039 C 0 0 0 0 0 0 -2.1547 -2.4940 1.4315 C 0 0 0 0 0 0 -2.6287 -3.8156 1.5421 C 0 0 0 0 0 0 -1.7327 -4.8647 1.8237 C 0 0 0 0 0 0 -0.3616 -4.5925 1.9936 C 0 0 0 0 0 0 0.1141 -3.2714 1.8833 C 0 0 0 0 0 0 6.2105 9.9782 1.6343 H 0 0 0 0 0 0 3.9910 9.6134 2.6890 H 0 0 0 0 0 0 3.0860 7.3248 2.9325 H 0 0 0 0 0 0 6.6588 5.7416 1.0516 H 0 0 0 0 0 0 7.5379 8.0418 0.8219 H 0 0 0 0 0 0 3.6368 4.9037 3.0335 H 0 0 0 0 0 0 5.0789 4.2653 2.2780 H 0 0 0 0 0 0 4.0557 4.6374 -0.0006 H 0 0 0 0 0 0 2.6097 5.2807 0.7523 H 0 0 0 0 0 0 0.3715 3.9181 0.5036 H 0 0 0 0 0 0 0.5080 3.7799 -1.2573 H 0 0 0 0 0 0 -0.7458 -0.6018 -0.6248 H 0 0 0 0 0 0 0.8696 -1.1729 -0.3232 H 0 0 0 0 0 0 0.5807 -0.6732 2.1464 H 0 0 0 0 0 0 -1.0484 -0.1168 1.8328 H 0 0 0 0 0 0 -2.8512 -1.6973 1.2119 H 0 0 0 0 0 0 -3.6805 -4.0261 1.4103 H 0 0 0 0 0 0 -2.0975 -5.8786 1.9083 H 0 0 0 0 0 0 0.3243 -5.3996 2.2080 H 0 0 0 0 0 0 1.1686 -3.0759 2.0126 H 0 0 0 0 0 0 2.8755 3.2014 0.9986 N 0 3 0 0 0 0 2.3077 3.1097 1.8292 H 0 0 0 0 0 0 3.6400 2.5382 1.0917 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 9 45 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03862933 > 9_R_45_15_11_10 > 1.14757 > 5.29258e-05 > 1 > 9_R_45_15_11_10 > 9_R_45_15_11_10 > ZINC03862933-2243 $$$$ ZINC03862938 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.2572 5.5635 0.3800 C 0 0 0 0 0 0 0.9322 4.0858 0.2986 C 0 0 0 0 0 0 1.9721 3.1342 0.2945 C 0 0 0 0 0 0 1.6732 1.7609 0.2075 C 0 0 0 0 0 0 0.3318 1.3290 0.1312 C 0 0 0 0 0 0 -0.7082 2.2852 0.1193 C 0 0 0 0 0 0 -0.4079 3.6587 0.2050 C 0 0 0 0 0 0 0.0371 -0.0530 0.0619 N 0 0 0 0 0 0 -0.9362 -0.7830 0.7098 C 0 0 0 0 0 0 -0.8417 -2.0914 0.3318 C 0 0 0 0 0 0 0.2599 -2.1015 -0.5804 C 0 0 0 0 0 0 0.7821 -0.8827 -0.7019 N 0 0 0 0 0 0 0.8711 -3.1976 -1.3361 C 0 0 0 0 0 0 2.2570 -3.4409 -1.2237 C 0 0 0 0 0 0 2.8584 -4.4910 -1.9450 C 0 0 0 0 0 0 2.0767 -5.3025 -2.7891 C 0 0 0 0 0 0 0.6957 -5.0596 -2.9153 C 0 0 0 0 0 0 0.0962 -4.0087 -2.1933 C 0 0 0 0 0 0 -1.6619 -3.2425 0.7796 C 0 0 0 0 0 0 -1.5537 -4.3927 0.3535 O 0 0 0 0 0 0 -2.7232 -2.9822 1.8514 C 0 0 0 0 0 0 -4.5373 -4.2311 3.0496 C 0 0 0 0 0 0 -5.1997 -5.6152 3.1098 C 0 0 0 0 0 0 -4.2331 -3.7063 4.4637 C 0 0 0 0 0 0 -1.8086 -0.2361 1.6037 O 0 0 0 0 0 0 1.4155 5.9697 -0.6195 H 0 0 0 0 0 0 0.4458 6.1192 0.8511 H 0 0 0 0 0 0 2.1622 5.7323 0.9646 H 0 0 0 0 0 0 3.0036 3.4530 0.3500 H 0 0 0 0 0 0 2.4769 1.0380 0.1973 H 0 0 0 0 0 0 -1.7390 1.9804 0.0159 H 0 0 0 0 0 0 -1.2074 4.3861 0.1844 H 0 0 0 0 0 0 2.8633 -2.8122 -0.5872 H 0 0 0 0 0 0 3.9209 -4.6686 -1.8574 H 0 0 0 0 0 0 2.5392 -6.1042 -3.3475 H 0 0 0 0 0 0 0.0995 -5.6758 -3.5731 H 0 0 0 0 0 0 -0.9612 -3.8231 -2.3063 H 0 0 0 0 0 0 -2.2687 -2.5095 2.7225 H 0 0 0 0 0 0 -3.4836 -2.3117 1.4491 H 0 0 0 0 0 0 -5.2435 -3.5488 2.5714 H 0 0 0 0 0 0 -4.5545 -6.3585 3.5812 H 0 0 0 0 0 0 -6.1247 -5.5799 3.6886 H 0 0 0 0 0 0 -5.4630 -5.9832 2.1168 H 0 0 0 0 0 0 -3.8411 -2.6885 4.4525 H 0 0 0 0 0 0 -5.1404 -3.6822 5.0703 H 0 0 0 0 0 0 -3.5146 -4.3375 4.9890 H 0 0 0 0 0 0 -1.5387 0.6685 1.7268 H 0 0 0 0 0 0 -3.3158 -4.2890 2.2174 N 0 3 0 0 0 0 -2.5973 -4.8470 2.6575 H 0 0 0 0 0 0 -3.5121 -4.7445 1.3336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 40 1 0 0 0 22 48 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03862938 > 14.1098 > 6.27626e-05 > 1 > ZINC03862938-2244 $$$$ ZINC03862940 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.8284 -5.1866 -1.2550 C 0 0 0 0 0 0 2.1112 -4.0737 -0.2406 C 0 0 0 0 0 0 0.9444 -3.1123 -0.1158 C 0 0 0 0 0 0 -0.0805 -3.3618 0.8208 C 0 0 0 0 0 0 -1.1766 -2.4832 0.9204 C 0 0 0 0 0 0 -1.2476 -1.3508 0.0847 C 0 0 0 0 0 0 -0.2294 -1.1028 -0.8583 C 0 0 0 0 0 0 0.8659 -1.9824 -0.9566 C 0 0 0 0 0 0 -2.3367 -0.4620 0.2027 N 0 0 0 0 0 0 -3.6381 -0.8014 -0.1463 C 0 0 0 0 0 0 -4.4452 0.2834 0.0570 C 0 0 0 0 0 0 -3.6078 1.3185 0.5497 C 0 0 0 0 0 0 -2.3201 0.8636 0.6517 C 0 0 0 0 0 0 -1.0945 1.5604 1.1169 C 0 0 0 0 0 0 -0.9268 2.7613 0.9206 O 0 0 0 0 0 0 -0.2189 0.8614 1.8519 N 0 0 0 0 0 0 1.0047 1.4386 2.3961 C 0 0 0 0 0 0 0.7058 2.4376 3.5411 C 0 0 0 0 0 0 2.4832 4.1049 3.0070 C 0 0 0 0 0 0 3.1980 5.1770 3.8246 C 0 0 0 0 0 0 2.3031 5.3214 5.0506 C 0 0 0 0 0 0 1.7191 3.9192 5.2686 C 0 0 0 0 0 0 -4.0733 2.6460 0.9273 C 0 0 0 0 0 0 -4.4394 3.6988 1.2350 N 0 0 0 0 0 0 0.9561 -5.7733 -0.9650 H 0 0 0 0 0 0 1.6391 -4.7773 -2.2479 H 0 0 0 0 0 0 2.6756 -5.8685 -1.3333 H 0 0 0 0 0 0 3.0055 -3.5232 -0.5357 H 0 0 0 0 0 0 2.3288 -4.5097 0.7354 H 0 0 0 0 0 0 -0.0368 -4.2377 1.4531 H 0 0 0 0 0 0 -1.9657 -2.6850 1.6312 H 0 0 0 0 0 0 -0.2925 -0.2446 -1.5126 H 0 0 0 0 0 0 1.6368 -1.7969 -1.6914 H 0 0 0 0 0 0 -3.8695 -1.7892 -0.5229 H 0 0 0 0 0 0 -5.5099 0.3281 -0.1273 H 0 0 0 0 0 0 -0.3984 -0.1278 1.9655 H 0 0 0 0 0 0 1.6418 0.6266 2.7490 H 0 0 0 0 0 0 1.5416 1.9216 1.5771 H 0 0 0 0 0 0 -0.0473 3.1730 3.2521 H 0 0 0 0 0 0 0.2787 1.8848 4.3800 H 0 0 0 0 0 0 3.1537 3.6080 2.3040 H 0 0 0 0 0 0 1.6820 4.5694 2.4266 H 0 0 0 0 0 0 3.3219 6.1142 3.2784 H 0 0 0 0 0 0 4.1907 4.8325 4.1206 H 0 0 0 0 0 0 1.4983 6.0273 4.8349 H 0 0 0 0 0 0 2.8396 5.6984 5.9232 H 0 0 0 0 0 0 0.6688 3.9874 5.5605 H 0 0 0 0 0 0 2.2451 3.4040 6.0742 H 0 0 0 0 0 0 1.9151 3.1634 4.0033 N 0 3 0 0 0 0 2.6308 2.4772 4.1993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 3 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03862940 > 42.7015 > 6.61477e-05 > 1 > ZINC03862940-2245 $$$$ ZINC03862941 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -3.6767 1.2230 -1.7315 C 0 0 0 0 0 0 -3.9594 0.0123 -0.8231 C 0 0 0 0 0 0 -5.2761 -0.6679 -1.2223 C 0 0 0 0 0 0 -2.8027 -1.0058 -0.8210 C 0 0 0 0 0 0 -1.5495 -0.3813 -0.4216 N 0 0 0 0 0 0 -0.3661 -1.0022 -0.4401 C 0 0 0 0 0 0 -0.2279 -2.1778 -0.7602 O 0 0 0 0 0 0 0.7993 -0.1759 -0.0645 C 0 0 0 0 0 0 2.0948 -0.5353 0.1813 C 0 0 0 0 0 0 2.8104 0.6639 0.4518 C 0 0 0 0 0 0 1.9024 1.6800 0.3496 C 0 0 0 0 0 0 0.6703 1.1811 0.0462 O 0 0 0 0 0 0 2.0097 3.1653 0.4462 C 0 0 0 0 0 0 0.1981 4.0568 -1.0021 C 0 0 0 0 0 0 -0.2347 3.8558 -2.4408 C 0 0 0 0 0 0 -0.4861 4.9684 -3.2732 C 0 0 0 0 0 0 -0.8776 4.7740 -4.6116 C 0 0 0 0 0 0 -1.0226 3.4704 -5.1222 C 0 0 0 0 0 0 -0.7792 2.3586 -4.2943 C 0 0 0 0 0 0 -0.3860 2.5492 -2.9563 C 0 0 0 0 0 0 2.5318 4.9083 -1.3016 C 0 0 0 0 0 0 2.6497 6.0428 -0.2620 C 0 0 0 0 0 0 3.9144 4.3979 -1.7465 C 0 0 0 0 0 0 -3.4892 0.9103 -2.7597 H 0 0 0 0 0 0 -4.5269 1.9061 -1.7476 H 0 0 0 0 0 0 -2.8139 1.7955 -1.3948 H 0 0 0 0 0 0 -4.0871 0.3816 0.1959 H 0 0 0 0 0 0 -5.5094 -1.4997 -0.5562 H 0 0 0 0 0 0 -6.1136 0.0291 -1.1755 H 0 0 0 0 0 0 -5.2306 -1.0624 -2.2383 H 0 0 0 0 0 0 -2.6869 -1.4481 -1.8130 H 0 0 0 0 0 0 -3.0224 -1.8291 -0.1379 H 0 0 0 0 0 0 -1.5808 0.5693 -0.0973 H 0 0 0 0 0 0 2.4712 -1.5498 0.1557 H 0 0 0 0 0 0 3.8639 0.7576 0.6796 H 0 0 0 0 0 0 1.3774 3.5482 1.2492 H 0 0 0 0 0 0 3.0330 3.4093 0.7312 H 0 0 0 0 0 0 -0.3984 3.3815 -0.3876 H 0 0 0 0 0 0 -0.0526 5.0620 -0.6605 H 0 0 0 0 0 0 -0.3908 5.9789 -2.9000 H 0 0 0 0 0 0 -1.0751 5.6243 -5.2506 H 0 0 0 0 0 0 -1.3289 3.3229 -6.1491 H 0 0 0 0 0 0 -0.9017 1.3589 -4.6891 H 0 0 0 0 0 0 -0.2169 1.6772 -2.3409 H 0 0 0 0 0 0 2.0821 5.3418 -2.1967 H 0 0 0 0 0 0 3.1620 5.7309 0.6486 H 0 0 0 0 0 0 3.2246 6.8753 -0.6719 H 0 0 0 0 0 0 1.6786 6.4483 0.0228 H 0 0 0 0 0 0 3.8311 3.6317 -2.5192 H 0 0 0 0 0 0 4.5056 5.2103 -2.1732 H 0 0 0 0 0 0 4.4983 3.9817 -0.9251 H 0 0 0 0 0 0 1.6530 3.7846 -0.8571 N 0 3 1 0 0 0 1.8132 3.0434 -1.5269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 52 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 45 1 0 0 0 21 52 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03862941 > 52_R_21_13_14_53 > 19.183 > 0.000130657 > 1 > 52_R_21_13_14_53 > 52_R_21_13_14_53 > ZINC03862941-2246 $$$$ ZINC03862942 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -5.8933 -1.2994 7.4887 C 0 0 0 0 0 0 -4.4520 -1.2137 6.9651 C 0 0 0 0 0 0 -3.9813 -2.5527 6.3813 C 0 0 0 0 0 0 -4.3437 -0.1703 5.9493 N 0 0 0 0 0 0 -4.0419 1.1121 6.1904 C 0 0 0 0 0 0 -3.8220 1.5590 7.3113 O 0 0 0 0 0 0 -3.9930 1.9949 5.0075 C 0 0 0 0 0 0 -4.0132 3.3595 4.9275 C 0 0 0 0 0 0 -3.9129 3.6939 3.5489 C 0 0 0 0 0 0 -3.8257 2.5066 2.8787 C 0 0 0 0 0 0 -3.8752 1.4608 3.7530 O 0 0 0 0 0 0 -3.6382 2.1377 1.4480 C 0 0 0 0 0 0 -1.1881 2.4011 1.3212 C 0 0 0 0 0 0 -0.0821 1.9356 2.2582 C 0 0 0 0 0 0 -0.3444 1.7417 3.6338 C 0 0 0 0 0 0 0.6807 1.3119 4.4983 C 0 0 0 0 0 0 1.9765 1.0847 3.9976 C 0 0 0 0 0 0 2.2504 1.2991 2.6335 C 0 0 0 0 0 0 1.2276 1.7299 1.7688 C 0 0 0 0 0 0 1.5026 1.9477 0.4626 F 0 0 0 0 0 0 -2.3097 0.4072 0.1707 C 0 0 0 0 0 0 -0.9046 -0.2084 -0.0195 C 0 0 0 0 0 0 -3.2380 -0.7762 0.5384 C 0 0 0 0 0 0 -2.7597 1.0097 -1.1805 C 0 0 0 0 0 0 -6.6004 -1.5444 6.6957 H 0 0 0 0 0 0 -5.9838 -2.0649 8.2604 H 0 0 0 0 0 0 -6.2064 -0.3548 7.9362 H 0 0 0 0 0 0 -3.7972 -0.9692 7.8054 H 0 0 0 0 0 0 -4.6023 -2.8711 5.5435 H 0 0 0 0 0 0 -2.9485 -2.4939 6.0360 H 0 0 0 0 0 0 -4.0233 -3.3393 7.1363 H 0 0 0 0 0 0 -4.5542 -0.4196 4.9978 H 0 0 0 0 0 0 -4.0915 4.0278 5.7754 H 0 0 0 0 0 0 -3.8973 4.6857 3.1168 H 0 0 0 0 0 0 -3.6870 3.0238 0.8122 H 0 0 0 0 0 0 -4.4850 1.5215 1.1541 H 0 0 0 0 0 0 -1.5058 3.3729 1.7029 H 0 0 0 0 0 0 -0.8068 2.6091 0.3211 H 0 0 0 0 0 0 -1.3191 1.9351 4.0551 H 0 0 0 0 0 0 0.4801 1.1676 5.5521 H 0 0 0 0 0 0 2.7657 0.7610 4.6625 H 0 0 0 0 0 0 3.2488 1.1410 2.2504 H 0 0 0 0 0 0 -0.4887 -0.5918 0.9136 H 0 0 0 0 0 0 -0.9312 -1.0485 -0.7161 H 0 0 0 0 0 0 -0.1930 0.4954 -0.4485 H 0 0 0 0 0 0 -4.2961 -0.5181 0.5585 H 0 0 0 0 0 0 -3.1522 -1.5834 -0.1919 H 0 0 0 0 0 0 -2.9833 -1.2059 1.5087 H 0 0 0 0 0 0 -2.1302 1.8444 -1.4917 H 0 0 0 0 0 0 -2.7022 0.2644 -1.9762 H 0 0 0 0 0 0 -3.7920 1.3607 -1.1670 H 0 0 0 0 0 0 -2.3336 1.4397 1.2706 N 0 3 2 0 0 0 -2.2357 0.9124 2.1279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 52 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 52 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03862942 > 52_S_21_12_13_53 > 24.8763 > 9.21362e-05 > 1 > 52_S_21_12_13_53 > 52_S_21_12_13_53 > ZINC03862942-2247 $$$$ ZINC03862943 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -3.5055 4.0931 -2.7664 C 0 0 0 0 0 0 -4.4533 3.9297 -1.5675 C 0 0 0 0 0 0 -4.2386 2.6244 -0.7775 C 0 0 2 0 0 0 -4.4315 1.7859 -1.4516 H 0 0 0 0 0 0 -5.2103 2.5167 0.4075 C 0 0 0 0 0 0 -2.8580 2.5476 -0.3103 N 0 0 0 0 0 0 -2.1653 1.4186 -0.1153 C 0 0 0 0 0 0 -2.6416 0.2965 -0.2511 O 0 0 0 0 0 0 -0.7544 1.5996 0.2817 C 0 0 0 0 0 0 0.1392 0.7081 0.8071 C 0 0 0 0 0 0 1.3701 1.4035 0.9686 C 0 0 0 0 0 0 1.1458 2.6750 0.5219 C 0 0 0 0 0 0 -0.1456 2.8118 0.1047 O 0 0 0 0 0 0 1.9999 3.8824 0.3451 C 0 0 0 0 0 0 2.6810 3.5153 -2.0083 C 0 0 0 0 0 0 2.1160 5.8051 -1.2265 C 0 0 0 0 0 0 1.4071 6.2902 -2.4753 C 0 0 0 0 0 0 2.1360 6.5519 -3.6560 C 0 0 0 0 0 0 1.4649 6.9733 -4.8199 C 0 0 0 0 0 0 0.0668 7.1368 -4.8083 C 0 0 0 0 0 0 -0.6625 6.8850 -3.6311 C 0 0 0 0 0 0 0.0051 6.4646 -2.4650 C 0 0 0 0 0 0 -2.4633 4.1658 -2.4584 H 0 0 0 0 0 0 -3.5948 3.2485 -3.4510 H 0 0 0 0 0 0 -3.7468 4.9962 -3.3280 H 0 0 0 0 0 0 -5.4820 3.9559 -1.9315 H 0 0 0 0 0 0 -4.3517 4.7905 -0.9051 H 0 0 0 0 0 0 -5.0666 3.3242 1.1258 H 0 0 0 0 0 0 -6.2462 2.5554 0.0685 H 0 0 0 0 0 0 -5.0822 1.5715 0.9373 H 0 0 0 0 0 0 -2.3830 3.4134 -0.1245 H 0 0 0 0 0 0 -0.0820 -0.3258 1.0386 H 0 0 0 0 0 0 2.3000 1.0062 1.3531 H 0 0 0 0 0 0 1.6479 4.6481 1.0382 H 0 0 0 0 0 0 3.0371 3.6721 0.6123 H 0 0 0 0 0 0 2.4338 2.4574 -1.9042 H 0 0 0 0 0 0 2.4683 3.7875 -3.0431 H 0 0 0 0 0 0 3.7538 3.6274 -1.8438 H 0 0 0 0 0 0 1.7044 6.3645 -0.3843 H 0 0 0 0 0 0 3.1817 6.0397 -1.2633 H 0 0 0 0 0 0 3.2109 6.4379 -3.6864 H 0 0 0 0 0 0 2.0205 7.1780 -5.7252 H 0 0 0 0 0 0 -0.4459 7.4651 -5.7025 H 0 0 0 0 0 0 -1.7353 7.0236 -3.6266 H 0 0 0 0 0 0 -0.5754 6.2888 -1.5701 H 0 0 0 0 0 0 1.8985 4.3479 -1.0584 N 0 3 2 0 0 0 0.9256 4.1998 -1.2942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 46 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03862943 > 3_S_6_2_5_4 > 46_R_14_16_15_47 > 13.1182 > 9.01704e-05 > 1 > 3_S_6_2_5_4 > 46_R_14_16_15_47 > 3_S_6_2_5_4 > 46_R_14_16_15_47 > ZINC03862943-2248 $$$$ ZINC03862944 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -4.2434 0.7150 -1.4678 C 0 0 0 0 0 0 -4.3533 0.8452 0.0589 C 0 0 0 0 0 0 -3.3252 1.8146 0.6713 C 0 0 1 0 0 0 -3.4966 2.8026 0.2359 H 0 0 0 0 0 0 -3.4961 1.9293 2.1937 C 0 0 0 0 0 0 -1.9696 1.3795 0.3458 N 0 0 0 0 0 0 -0.9191 2.1917 0.1741 C 0 0 0 0 0 0 -0.9777 3.4109 0.2967 O 0 0 0 0 0 0 0.3502 1.5326 -0.1961 C 0 0 0 0 0 0 1.5085 2.0716 -0.6828 C 0 0 0 0 0 0 2.4226 0.9966 -0.8577 C 0 0 0 0 0 0 1.7616 -0.1296 -0.4561 C 0 0 0 0 0 0 0.4964 0.1791 -0.0488 O 0 0 0 0 0 0 2.1493 -1.5634 -0.3316 C 0 0 0 0 0 0 3.0990 -1.3844 1.9504 C 0 0 0 0 0 0 1.9923 -3.4831 1.2164 C 0 0 0 0 0 0 1.4687 -3.8790 2.5833 C 0 0 0 0 0 0 2.3569 -4.3311 3.5841 C 0 0 0 0 0 0 1.8671 -4.6789 4.8576 C 0 0 0 0 0 0 0.4907 -4.5808 5.1346 C 0 0 0 0 0 0 -0.3990 -4.1397 4.1371 C 0 0 0 0 0 0 0.0869 -3.7905 2.8625 C 0 0 0 0 0 0 -4.3463 1.6873 -1.9513 H 0 0 0 0 0 0 -3.2887 0.2893 -1.7756 H 0 0 0 0 0 0 -5.0315 0.0705 -1.8585 H 0 0 0 0 0 0 -4.2607 -0.1412 0.5151 H 0 0 0 0 0 0 -5.3580 1.1937 0.3049 H 0 0 0 0 0 0 -2.7941 2.6503 2.6152 H 0 0 0 0 0 0 -4.4993 2.2737 2.4482 H 0 0 0 0 0 0 -3.3374 0.9737 2.6936 H 0 0 0 0 0 0 -1.8265 0.4009 0.1659 H 0 0 0 0 0 0 1.6633 3.1234 -0.8859 H 0 0 0 0 0 0 3.4381 1.0560 -1.2258 H 0 0 0 0 0 0 1.4760 -2.1519 -0.9572 H 0 0 0 0 0 0 3.1559 -1.7243 -0.7218 H 0 0 0 0 0 0 3.0846 -0.2960 1.8761 H 0 0 0 0 0 0 2.9335 -1.6232 3.0018 H 0 0 0 0 0 0 4.1000 -1.7254 1.6814 H 0 0 0 0 0 0 1.3139 -3.9057 0.4726 H 0 0 0 0 0 0 2.9698 -3.9342 1.0339 H 0 0 0 0 0 0 3.4171 -4.4214 3.3915 H 0 0 0 0 0 0 2.5444 -5.0284 5.6252 H 0 0 0 0 0 0 0.1155 -4.8536 6.1118 H 0 0 0 0 0 0 -1.4570 -4.0782 4.3539 H 0 0 0 0 0 0 -0.6179 -3.4667 2.1096 H 0 0 0 0 0 0 2.0643 -2.0066 1.0814 N 0 3 2 0 0 0 1.1740 -1.6570 1.4105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 46 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03862944 > 3_R_6_2_5_4 > 46_R_14_16_15_47 > 13.3084 > 7.06932e-05 > 1 > 3_R_6_2_5_4 > 46_R_14_16_15_47 > 3_R_6_2_5_4 > 46_R_14_16_15_47 > ZINC03862944-2249 $$$$ ZINC03862945 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.4255 1.9168 -1.2784 C 0 0 0 0 0 0 -6.9486 1.9349 -0.9409 C 0 0 0 0 0 0 -6.1376 0.8276 -1.2577 C 0 0 0 0 0 0 -4.7664 0.8369 -0.9384 C 0 0 0 0 0 0 -4.1913 1.9557 -0.2885 C 0 0 0 0 0 0 -5.0089 3.0649 0.0182 C 0 0 0 0 0 0 -6.3801 3.0539 -0.3014 C 0 0 0 0 0 0 -2.8126 2.0482 0.0442 N 0 0 0 0 0 0 -1.9026 1.0694 0.1765 C 0 0 0 0 0 0 -2.1360 -0.1322 0.0885 O 0 0 0 0 0 0 -0.5344 1.5300 0.4924 C 0 0 0 0 0 0 0.5272 0.8397 1.0082 C 0 0 0 0 0 0 1.6136 1.7535 1.0901 C 0 0 0 0 0 0 1.1451 2.9418 0.6050 C 0 0 0 0 0 0 -0.1644 2.8243 0.2396 O 0 0 0 0 0 0 1.7705 4.2725 0.3576 C 0 0 0 0 0 0 2.7152 3.7156 -1.8652 C 0 0 0 0 0 0 1.9685 6.0310 -1.3669 C 0 0 0 0 0 0 1.5567 6.3732 -2.7856 C 0 0 0 0 0 0 2.5356 6.5779 -3.7829 C 0 0 0 0 0 0 2.1468 6.8759 -5.1029 C 0 0 0 0 0 0 0.7815 6.9743 -5.4307 C 0 0 0 0 0 0 -0.1971 6.7801 -4.4378 C 0 0 0 0 0 0 0.1878 6.4819 -3.1166 C 0 0 0 0 0 0 -8.9928 1.4712 -0.4608 H 0 0 0 0 0 0 -8.8022 2.9261 -1.4472 H 0 0 0 0 0 0 -8.6117 1.3343 -2.1813 H 0 0 0 0 0 0 -6.5633 -0.0372 -1.7465 H 0 0 0 0 0 0 -4.1781 -0.0281 -1.2067 H 0 0 0 0 0 0 -4.6000 3.9334 0.5125 H 0 0 0 0 0 0 -6.9961 3.9055 -0.0502 H 0 0 0 0 0 0 -2.4761 2.9673 0.2714 H 0 0 0 0 0 0 0.5078 -0.2055 1.2893 H 0 0 0 0 0 0 2.6129 1.5492 1.4507 H 0 0 0 0 0 0 1.1964 5.0240 0.9022 H 0 0 0 0 0 0 2.7833 4.3018 0.7639 H 0 0 0 0 0 0 2.5152 2.6572 -1.6911 H 0 0 0 0 0 0 2.6114 3.8752 -2.9393 H 0 0 0 0 0 0 3.7546 3.9089 -1.5955 H 0 0 0 0 0 0 1.3521 6.6312 -0.6948 H 0 0 0 0 0 0 3.0032 6.3289 -1.1853 H 0 0 0 0 0 0 3.5902 6.5143 -3.5527 H 0 0 0 0 0 0 2.8942 7.0362 -5.8684 H 0 0 0 0 0 0 0.4846 7.2083 -6.4442 H 0 0 0 0 0 0 -1.2441 6.8684 -4.6949 H 0 0 0 0 0 0 -0.5826 6.3493 -2.3699 H 0 0 0 0 0 0 1.7858 4.5834 -1.0931 N 0 3 2 0 0 0 0.8554 4.3586 -1.4202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 47 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03862945 > 47_R_16_18_17_48 > 26.1438 > 8.68196e-05 > 1 > 47_R_16_18_17_48 > 47_R_16_18_17_48 > ZINC03862945-2250 $$$$ ZINC03862969 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.2666 1.2177 0.4983 C 0 0 0 0 0 0 -0.5631 2.0729 1.4651 C 0 0 0 0 0 0 -0.4238 3.5718 1.1768 C 0 0 0 0 0 0 0.6810 4.3426 1.5228 C 0 0 0 0 0 0 0.7034 5.6890 1.0710 C 0 0 0 0 0 0 -0.2735 6.2889 0.4026 N 0 0 0 0 0 0 -1.3416 5.5420 0.0961 C 0 0 0 0 0 0 -1.4283 4.1826 0.4726 N 0 0 0 0 0 0 -2.6024 3.6204 0.0398 N 0 0 0 0 0 0 -3.2247 4.6023 -0.5779 C 0 0 0 0 0 0 -2.4969 5.8177 -0.5718 C 0 0 0 0 0 0 -4.5471 4.3831 -1.1866 C 0 0 0 0 0 0 -5.3415 5.4820 -1.5857 C 0 0 0 0 0 0 -6.6055 5.2802 -2.1753 C 0 0 0 0 0 0 -7.0898 3.9739 -2.3742 C 0 0 0 0 0 0 -6.3090 2.8706 -1.9825 C 0 0 0 0 0 0 -5.0458 3.0755 -1.3928 C 0 0 0 0 0 0 1.8689 3.8205 2.2661 C 0 0 0 0 0 0 3.0080 3.9914 1.8442 O 0 0 0 0 0 0 1.6364 3.2361 3.4480 N 0 0 0 0 0 0 2.6880 2.6416 4.2672 C 0 0 0 0 0 0 3.5990 3.7133 4.9156 C 0 0 0 0 0 0 5.8280 4.1506 5.8678 C 0 0 0 0 0 0 4.4312 2.3836 6.8468 C 0 0 0 0 0 0 0.1411 0.1557 0.7103 H 0 0 0 0 0 0 1.3300 1.4483 0.5613 H 0 0 0 0 0 0 -0.0488 1.3859 -0.5326 H 0 0 0 0 0 0 -1.6066 1.7639 1.3942 H 0 0 0 0 0 0 -0.2933 1.8476 2.4935 H 0 0 0 0 0 0 1.5675 6.3106 1.2885 H 0 0 0 0 0 0 -2.7757 6.7589 -1.0132 H 0 0 0 0 0 0 -4.9892 6.4907 -1.4365 H 0 0 0 0 0 0 -7.2039 6.1286 -2.4748 H 0 0 0 0 0 0 -8.0587 3.8184 -2.8272 H 0 0 0 0 0 0 -6.6773 1.8665 -2.1352 H 0 0 0 0 0 0 -4.4543 2.2205 -1.0995 H 0 0 0 0 0 0 0.6764 3.1648 3.7558 H 0 0 0 0 0 0 2.2036 2.0263 5.0255 H 0 0 0 0 0 0 3.2745 1.9646 3.6417 H 0 0 0 0 0 0 3.9679 4.3894 4.1428 H 0 0 0 0 0 0 3.0237 4.3340 5.6054 H 0 0 0 0 0 0 5.4698 4.9321 6.5406 H 0 0 0 0 0 0 6.7126 3.6975 6.3188 H 0 0 0 0 0 0 6.1491 4.6269 4.9394 H 0 0 0 0 0 0 3.7653 1.5459 6.6383 H 0 0 0 0 0 0 5.3262 1.9670 7.3125 H 0 0 0 0 0 0 3.9445 3.0294 7.5801 H 0 0 0 0 0 0 4.7776 3.1335 5.6133 N 0 3 0 0 0 0 5.1912 2.4737 4.9661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 48 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 48 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862969 > -4.9673 > 8.37414e-05 > 1 > ZINC03862969-2251 $$$$ ZINC03862970 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.4094 -1.2041 3.8951 C 0 0 0 0 0 0 -2.5117 -1.6129 2.7455 C 0 0 0 0 0 0 -2.8759 -2.6925 1.9152 C 0 0 0 0 0 0 -2.0367 -3.0815 0.8532 C 0 0 0 0 0 0 -0.8314 -2.3902 0.6084 C 0 0 0 0 0 0 -0.4618 -1.3186 1.4499 C 0 0 0 0 0 0 -1.3007 -0.9291 2.5126 C 0 0 0 0 0 0 0.0090 -2.8020 -0.4538 N 0 0 0 0 0 0 0.6191 -2.0799 -1.4647 C 0 0 0 0 0 0 1.3276 -2.9383 -2.2600 C 0 0 0 0 0 0 1.1040 -4.2113 -1.6561 C 0 0 0 0 0 0 0.3163 -4.1114 -0.5910 N 0 0 0 0 0 0 1.6156 -5.5248 -2.0789 C 0 0 0 0 0 0 2.3575 -5.6516 -3.2761 C 0 0 0 0 0 0 2.8539 -6.9052 -3.6859 C 0 0 0 0 0 0 2.6146 -8.0487 -2.9016 C 0 0 0 0 0 0 1.8784 -7.9368 -1.7079 C 0 0 0 0 0 0 1.3828 -6.6829 -1.3001 C 0 0 0 0 0 0 0.4775 -0.6294 -1.7333 C 0 0 0 0 0 0 -0.4823 0.0330 -1.3456 O 0 0 0 0 0 0 1.4831 -0.0468 -2.4028 N 0 0 0 0 0 0 1.5511 1.3880 -2.6636 C 0 0 0 0 0 0 0.4790 1.8453 -3.6848 C 0 0 0 0 0 0 -0.1722 3.7003 -5.1695 C 0 0 0 0 0 0 -0.1976 4.0323 -2.7402 C 0 0 0 0 0 0 -3.1616 -1.7792 4.7877 H 0 0 0 0 0 0 -3.2940 -0.1449 4.1260 H 0 0 0 0 0 0 -4.4575 -1.3829 3.6528 H 0 0 0 0 0 0 -3.7945 -3.2333 2.0931 H 0 0 0 0 0 0 -2.3127 -3.9173 0.2263 H 0 0 0 0 0 0 0.4696 -0.7984 1.2899 H 0 0 0 0 0 0 -1.0068 -0.1111 3.1541 H 0 0 0 0 0 0 1.8993 -2.7153 -3.1455 H 0 0 0 0 0 0 2.5510 -4.7899 -3.8949 H 0 0 0 0 0 0 3.4184 -6.9924 -4.6031 H 0 0 0 0 0 0 2.9941 -9.0112 -3.2142 H 0 0 0 0 0 0 1.6922 -8.8125 -1.1026 H 0 0 0 0 0 0 0.8199 -6.6141 -0.3798 H 0 0 0 0 0 0 2.2692 -0.6370 -2.6388 H 0 0 0 0 0 0 1.4414 1.9043 -1.7084 H 0 0 0 0 0 0 2.5518 1.6229 -3.0287 H 0 0 0 0 0 0 0.6986 1.3592 -4.6374 H 0 0 0 0 0 0 -0.5207 1.5078 -3.4048 H 0 0 0 0 0 0 -1.2153 3.3814 -5.2197 H 0 0 0 0 0 0 -0.1446 4.7816 -5.3151 H 0 0 0 0 0 0 0.3590 3.2480 -6.0089 H 0 0 0 0 0 0 0.3158 3.8457 -1.7967 H 0 0 0 0 0 0 -0.1859 5.1119 -2.8999 H 0 0 0 0 0 0 -1.2385 3.7255 -2.6180 H 0 0 0 0 0 0 0.4452 3.3201 -3.8750 N 0 3 0 0 0 0 1.4049 3.6363 -3.9190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 50 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 50 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03862970 > 32.6605 > 9.95542e-05 > 1 > ZINC03862970-2252 $$$$ ZINC03862973 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.9721 -4.8972 -4.5146 C 0 0 0 0 0 0 2.1259 -5.7945 -3.3859 N 0 0 0 0 0 0 2.4544 -7.1354 -3.5087 C 0 0 0 0 0 0 2.4734 -7.6909 -2.2624 C 0 0 0 0 0 0 2.1484 -6.6640 -1.3358 C 0 0 0 0 0 0 1.9507 -5.5036 -2.0328 C 0 0 0 0 0 0 1.6224 -4.1697 -1.5274 C 0 0 0 0 0 0 1.9481 -2.8827 -2.0500 C 0 0 0 0 0 0 1.4036 -2.0243 -1.1341 C 0 0 0 0 0 0 0.7903 -2.7596 -0.1347 N 0 0 0 0 0 0 0.9432 -4.0775 -0.3919 N 0 0 0 0 0 0 0.0831 -2.3523 1.0224 C 0 0 0 0 0 0 0.6276 -1.3935 1.9048 C 0 0 0 0 0 0 -0.0826 -1.0085 3.0594 C 0 0 0 0 0 0 -1.3362 -1.5856 3.3411 C 0 0 0 0 0 0 -1.8769 -2.5526 2.4717 C 0 0 0 0 0 0 -1.1668 -2.9377 1.3176 C 0 0 0 0 0 0 1.4221 -0.5491 -1.2680 C 0 0 0 0 0 0 0.5603 0.1785 -0.7800 O 0 0 0 0 0 0 2.4705 -0.0250 -1.9200 N 0 0 0 0 0 0 2.7204 1.4097 -2.0265 C 0 0 0 0 0 0 1.6987 2.1193 -2.9504 C 0 0 0 0 0 0 3.0623 4.1111 -3.5560 C 0 0 0 0 0 0 0.6123 4.2668 -3.4757 C 0 0 0 0 0 0 2.8601 -4.2738 -4.6134 H 0 0 0 0 0 0 1.8440 -5.4709 -5.4332 H 0 0 0 0 0 0 1.0895 -4.2719 -4.3786 H 0 0 0 0 0 0 2.6359 -7.5840 -4.4755 H 0 0 0 0 0 0 2.6903 -8.7260 -2.0387 H 0 0 0 0 0 0 2.0693 -6.7534 -0.2617 H 0 0 0 0 0 0 2.4887 -2.6458 -2.9505 H 0 0 0 0 0 0 1.5943 -0.9581 1.7051 H 0 0 0 0 0 0 0.3367 -0.2774 3.7352 H 0 0 0 0 0 0 -1.8790 -1.2961 4.2298 H 0 0 0 0 0 0 -2.8323 -3.0064 2.6927 H 0 0 0 0 0 0 -1.5760 -3.6894 0.6576 H 0 0 0 0 0 0 3.1724 -0.6798 -2.2372 H 0 0 0 0 0 0 2.6942 1.8403 -1.0228 H 0 0 0 0 0 0 3.7383 1.5389 -2.3951 H 0 0 0 0 0 0 1.7952 1.7539 -3.9746 H 0 0 0 0 0 0 0.6856 1.8628 -2.6370 H 0 0 0 0 0 0 3.1151 3.8319 -4.6099 H 0 0 0 0 0 0 3.1096 5.2001 -3.4975 H 0 0 0 0 0 0 3.9548 3.7297 -3.0592 H 0 0 0 0 0 0 -0.2869 3.9621 -2.9367 H 0 0 0 0 0 0 0.6869 5.3521 -3.3875 H 0 0 0 0 0 0 0.4711 4.0236 -4.5305 H 0 0 0 0 0 0 1.8191 3.6017 -2.9244 N 0 3 0 0 0 0 1.8488 3.8645 -1.9470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 48 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 48 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03862973 > 36.0236 > 0.000118798 > 1 > ZINC03862973-2253 $$$$ ZINC03862974 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.0946 1.3551 0.1559 C 0 0 0 0 0 0 -0.7579 1.9514 1.3493 C 0 0 0 0 0 0 -0.9452 3.2353 1.7795 C 0 0 0 0 0 0 -1.6611 3.1430 3.0053 C 0 0 0 0 0 0 -1.8599 1.8109 3.2371 C 0 0 0 0 0 0 -1.3118 1.0711 2.2303 O 0 0 0 0 0 0 -2.5190 1.0805 4.3104 C 0 0 0 0 0 0 -2.6630 -0.3285 4.4495 C 0 0 0 0 0 0 -3.3506 -0.4569 5.6249 C 0 0 0 0 0 0 -3.5915 0.8048 6.1457 N 0 0 0 0 0 0 -3.0658 1.7416 5.3221 N 0 0 0 0 0 0 -4.2491 1.2112 7.3317 C 0 0 0 0 0 0 -5.5324 0.7172 7.6531 C 0 0 0 0 0 0 -6.1811 1.1415 8.8298 C 0 0 0 0 0 0 -5.5535 2.0671 9.6861 C 0 0 0 0 0 0 -4.2795 2.5731 9.3630 C 0 0 0 0 0 0 -3.6310 2.1491 8.1865 C 0 0 0 0 0 0 -3.6816 -1.7599 6.2492 C 0 0 0 0 0 0 -3.8830 -1.8953 7.4539 O 0 0 0 0 0 0 -3.7849 -2.8069 5.4175 N 0 0 0 0 0 0 -4.1865 -4.1441 5.8431 C 0 0 0 0 0 0 -3.0969 -4.8359 6.6999 C 0 0 0 0 0 0 -3.7422 -7.2039 6.2919 C 0 0 0 0 0 0 -2.6708 -6.5601 8.4061 C 0 0 0 0 0 0 -0.8058 0.7754 -0.4324 H 0 0 0 0 0 0 0.7186 0.6941 0.4553 H 0 0 0 0 0 0 0.3212 2.1311 -0.4871 H 0 0 0 0 0 0 -0.6101 4.1311 1.2764 H 0 0 0 0 0 0 -1.9961 3.9440 3.6483 H 0 0 0 0 0 0 -2.2888 -1.0919 3.7865 H 0 0 0 0 0 0 -6.0260 0.0188 6.9952 H 0 0 0 0 0 0 -7.1638 0.7644 9.0728 H 0 0 0 0 0 0 -6.0528 2.3978 10.5859 H 0 0 0 0 0 0 -3.8018 3.2925 10.0124 H 0 0 0 0 0 0 -2.6587 2.5469 7.9328 H 0 0 0 0 0 0 -3.6580 -2.6111 4.4336 H 0 0 0 0 0 0 -5.1223 -4.0641 6.4011 H 0 0 0 0 0 0 -4.4060 -4.7219 4.9450 H 0 0 0 0 0 0 -2.1918 -4.9922 6.1096 H 0 0 0 0 0 0 -2.8078 -4.1761 7.5196 H 0 0 0 0 0 0 -2.8117 -7.4316 5.7684 H 0 0 0 0 0 0 -4.0865 -8.1212 6.7729 H 0 0 0 0 0 0 -4.4930 -6.9371 5.5476 H 0 0 0 0 0 0 -2.6149 -5.7979 9.1858 H 0 0 0 0 0 0 -3.0520 -7.4698 8.8733 H 0 0 0 0 0 0 -1.6557 -6.7603 8.0579 H 0 0 0 0 0 0 -3.5482 -6.1236 7.2916 N 0 3 0 0 0 0 -4.4497 -5.9388 7.7139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 47 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 47 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03862974 > 30.2176 > 9.21747e-05 > 1 > ZINC03862974-2254 $$$$ ZINC03863002 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.3631 3.0242 -0.0211 C 0 0 0 0 0 0 0.4223 2.7842 1.0191 O 0 0 0 0 0 0 -0.4385 3.8077 1.3594 C 0 0 0 0 0 0 -0.3352 5.1274 0.8531 C 0 0 0 0 0 0 -1.2479 6.1201 1.2567 C 0 0 0 0 0 0 -2.2726 5.8099 2.1682 C 0 0 0 0 0 0 -2.3850 4.5042 2.6786 C 0 0 0 0 0 0 -1.4713 3.5059 2.2777 C 0 0 0 0 0 0 -1.5963 2.1002 2.8304 C 0 0 0 0 0 0 -0.5010 1.8068 3.8679 C 0 0 0 0 0 0 0.4881 0.0326 5.3153 C 0 0 1 0 0 0 1.4771 0.2932 4.9334 H 0 0 0 0 0 0 0.2962 0.5152 6.7587 C 0 0 0 0 0 0 0.2596 -0.7864 7.5518 C 0 0 0 0 0 0 0.1387 -0.7831 8.7712 O 0 0 0 0 0 0 0.3289 -1.8568 6.7406 N 0 0 0 0 0 0 0.4119 -1.4726 5.4582 C 0 0 0 0 0 0 0.3102 -2.1609 4.4456 O 0 0 0 0 0 0 0.3128 -3.2178 7.1850 C 0 0 0 0 0 0 1.1310 -3.6280 8.2665 C 0 0 0 0 0 0 1.1203 -4.9653 8.7061 C 0 0 0 0 0 0 0.2942 -5.9106 8.0719 C 0 0 0 0 0 0 -0.5237 -5.5168 6.9974 C 0 0 0 0 0 0 -0.5167 -4.1798 6.5562 C 0 0 0 0 0 0 1.9145 2.1074 -0.2297 H 0 0 0 0 0 0 2.0897 3.7858 0.2656 H 0 0 0 0 0 0 0.8696 3.3272 -0.9459 H 0 0 0 0 0 0 0.4357 5.4102 0.1520 H 0 0 0 0 0 0 -1.1630 7.1232 0.8623 H 0 0 0 0 0 0 -2.9743 6.5754 2.4702 H 0 0 0 0 0 0 -3.1836 4.2833 3.3723 H 0 0 0 0 0 0 -2.5885 1.9731 3.2662 H 0 0 0 0 0 0 -1.5375 1.4022 1.9930 H 0 0 0 0 0 0 0.4850 1.9761 3.4318 H 0 0 0 0 0 0 -0.5956 2.4993 4.7062 H 0 0 0 0 0 0 1.1311 1.1283 7.1017 H 0 0 0 0 0 0 -0.6301 1.0679 6.9191 H 0 0 0 0 0 0 1.7743 -2.9256 8.7781 H 0 0 0 0 0 0 1.7458 -5.2672 9.5344 H 0 0 0 0 0 0 0.2870 -6.9370 8.4113 H 0 0 0 0 0 0 -1.1580 -6.2451 6.5122 H 0 0 0 0 0 0 -1.1588 -3.9138 5.7295 H 0 0 0 0 0 0 -0.5741 0.4147 4.3553 N 0 3 0 0 0 0 -0.4496 -0.2148 3.5669 H 0 0 0 0 0 0 -1.4855 0.2182 4.7442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 43 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03863002 > 11_S_43_17_13_12 > 18.3212 > 5.54669e-05 > 1 > 11_S_43_17_13_12 > 11_S_43_17_13_12 > ZINC03863002-2255 $$$$ ZINC03863003 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.8371 1.2178 0.9622 C 0 0 0 0 0 0 2.9335 2.1801 0.4308 O 0 0 0 0 0 0 1.5864 1.8797 0.4512 C 0 0 0 0 0 0 1.0647 0.6154 0.8227 C 0 0 0 0 0 0 -0.3237 0.3839 0.8086 C 0 0 0 0 0 0 -1.2073 1.4080 0.4246 C 0 0 0 0 0 0 -0.7022 2.6667 0.0527 C 0 0 0 0 0 0 0.6892 2.9028 0.0643 C 0 0 0 0 0 0 1.2293 4.2606 -0.3371 C 0 0 0 0 0 0 1.8823 4.2141 -1.7274 C 0 0 0 0 0 0 3.1300 5.5548 -3.4203 C 0 0 2 0 0 0 2.4504 5.1923 -4.1938 H 0 0 0 0 0 0 4.5129 4.8995 -3.5292 C 0 0 0 0 0 0 5.4067 6.0554 -3.9656 C 0 0 0 0 0 0 6.5989 5.8842 -4.1917 O 0 0 0 0 0 0 4.7188 7.2099 -4.0259 N 0 0 0 0 0 0 3.4357 7.0116 -3.6911 C 0 0 0 0 0 0 2.5701 7.8535 -3.4633 O 0 0 0 0 0 0 5.2750 8.4841 -4.3709 C 0 0 0 0 0 0 4.5800 9.3616 -5.2405 C 0 0 0 0 0 0 5.1222 10.6169 -5.5751 C 0 0 0 0 0 0 6.3648 11.0128 -5.0483 C 0 0 0 0 0 0 7.0662 10.1511 -4.1859 C 0 0 0 0 0 0 6.5263 8.8956 -3.8479 C 0 0 0 0 0 0 3.8419 0.3033 0.3674 H 0 0 0 0 0 0 4.8487 1.6233 0.9474 H 0 0 0 0 0 0 3.5978 0.9724 1.9982 H 0 0 0 0 0 0 1.7055 -0.1998 1.1240 H 0 0 0 0 0 0 -0.7123 -0.5829 1.0969 H 0 0 0 0 0 0 -2.2734 1.2261 0.4209 H 0 0 0 0 0 0 -1.3973 3.4436 -0.2325 H 0 0 0 0 0 0 0.4195 4.9917 -0.3132 H 0 0 0 0 0 0 1.9479 4.5744 0.4224 H 0 0 0 0 0 0 2.6518 3.4411 -1.7570 H 0 0 0 0 0 0 1.1346 3.9398 -2.4741 H 0 0 0 0 0 0 4.8800 4.4863 -2.5890 H 0 0 0 0 0 0 4.5369 4.1142 -4.2865 H 0 0 0 0 0 0 3.6247 9.0890 -5.6658 H 0 0 0 0 0 0 4.5859 11.2792 -6.2400 H 0 0 0 0 0 0 6.7821 11.9755 -5.3088 H 0 0 0 0 0 0 8.0240 10.4535 -3.7864 H 0 0 0 0 0 0 7.0953 8.2572 -3.1868 H 0 0 0 0 0 0 2.4947 5.5099 -2.0822 N 0 3 0 0 0 0 3.1605 5.7860 -1.3738 H 0 0 0 0 0 0 1.7774 6.2294 -2.1056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 43 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03863003 > 11_R_43_17_13_12 > 17.6499 > 8.96651e-05 > 1 > 11_R_43_17_13_12 > 11_R_43_17_13_12 > ZINC03863003-2256 $$$$ ZINC03863004 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.1274 0.7792 -0.3821 C 0 0 0 0 0 0 1.7259 0.6649 -0.5887 O 0 0 0 0 0 0 1.1038 -0.4968 -0.1911 C 0 0 0 0 0 0 1.7741 -1.6186 0.3551 C 0 0 0 0 0 0 1.0491 -2.7660 0.7307 C 0 0 0 0 0 0 -0.3475 -2.8104 0.5636 C 0 0 0 0 0 0 -1.0248 -1.7001 0.0183 C 0 0 0 0 0 0 -0.2943 -0.5513 -0.3520 C 0 0 0 0 0 0 -2.5248 -1.7378 -0.1817 C 0 0 0 0 0 0 -2.8814 -2.0874 -1.6353 C 0 0 0 0 0 0 -4.7641 -2.3905 -3.2453 C 0 0 1 0 0 0 -4.2483 -1.7330 -3.9477 H 0 0 0 0 0 0 -4.7034 -3.8556 -3.6959 C 0 0 0 0 0 0 -6.1492 -4.1562 -4.0760 C 0 0 0 0 0 0 -6.4753 -5.2540 -4.5116 O 0 0 0 0 0 0 -6.9506 -3.1061 -3.8237 N 0 0 0 0 0 0 -6.2460 -2.0881 -3.3078 C 0 0 0 0 0 0 -6.6617 -1.0530 -2.7925 O 0 0 0 0 0 0 -8.3610 -3.0805 -4.0690 C 0 0 0 0 0 0 -8.8822 -3.5456 -5.3016 C 0 0 0 0 0 0 -10.2678 -3.5207 -5.5487 C 0 0 0 0 0 0 -11.1510 -3.0307 -4.5699 C 0 0 0 0 0 0 -10.6472 -2.5665 -3.3414 C 0 0 0 0 0 0 -9.2620 -2.5914 -3.0903 C 0 0 0 0 0 0 3.3843 0.6892 0.6743 H 0 0 0 0 0 0 3.6774 0.0299 -0.9530 H 0 0 0 0 0 0 3.4625 1.7602 -0.7192 H 0 0 0 0 0 0 2.8444 -1.6229 0.4991 H 0 0 0 0 0 0 1.5716 -3.6133 1.1524 H 0 0 0 0 0 0 -0.8823 -3.7004 0.8644 H 0 0 0 0 0 0 -0.7947 0.3137 -0.7628 H 0 0 0 0 0 0 -2.9552 -2.4626 0.5118 H 0 0 0 0 0 0 -2.9320 -0.7638 0.0966 H 0 0 0 0 0 0 -2.4332 -1.3536 -2.3083 H 0 0 0 0 0 0 -2.4515 -3.0567 -1.8950 H 0 0 0 0 0 0 -4.0614 -3.9914 -4.5677 H 0 0 0 0 0 0 -4.3794 -4.5441 -2.9147 H 0 0 0 0 0 0 -8.2311 -3.9322 -6.0733 H 0 0 0 0 0 0 -10.6556 -3.8811 -6.4911 H 0 0 0 0 0 0 -12.2149 -3.0129 -4.7614 H 0 0 0 0 0 0 -11.3283 -2.1910 -2.5908 H 0 0 0 0 0 0 -8.9120 -2.2284 -2.1352 H 0 0 0 0 0 0 -4.3436 -2.1205 -1.8499 N 0 3 0 0 0 0 -4.7345 -1.2067 -1.6358 H 0 0 0 0 0 0 -4.7828 -2.7785 -1.2213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 43 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03863004 > 11_S_43_17_13_12 > 26.3861 > 8.45799e-05 > 1 > 11_S_43_17_13_12 > 11_S_43_17_13_12 > ZINC03863004-2257 $$$$ ZINC03863005 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.3511 -1.1858 -9.3372 C 0 0 0 0 0 0 -0.0711 -1.0583 -7.9861 O 0 0 0 0 0 0 -1.2165 -0.3395 -7.7292 C 0 0 0 0 0 0 -1.9755 0.3383 -8.7144 C 0 0 0 0 0 0 -3.1347 1.0512 -8.3522 C 0 0 0 0 0 0 -3.5479 1.1002 -7.0078 C 0 0 0 0 0 0 -2.7982 0.4311 -6.0185 C 0 0 0 0 0 0 -1.6403 -0.2857 -6.3872 C 0 0 0 0 0 0 -3.2212 0.4867 -4.5661 C 0 0 0 0 0 0 -2.4273 1.5556 -3.7983 C 0 0 0 0 0 0 -2.1302 2.6573 -1.5785 C 0 0 2 0 0 0 -2.1768 3.6285 -2.0746 H 0 0 0 0 0 0 -0.7051 2.3249 -1.1177 C 0 0 0 0 0 0 -0.8115 2.3936 0.4022 C 0 0 0 0 0 0 0.1697 2.2173 1.1146 O 0 0 0 0 0 0 -2.0762 2.6322 0.7938 N 0 0 0 0 0 0 -2.8839 2.7504 -0.2698 C 0 0 0 0 0 0 -4.1119 2.7854 -0.2931 O 0 0 0 0 0 0 -2.5157 2.7211 2.1543 C 0 0 0 0 0 0 -3.4228 3.7346 2.5532 C 0 0 0 0 0 0 -3.8610 3.8191 3.8885 C 0 0 0 0 0 0 -3.3993 2.8952 4.8432 C 0 0 0 0 0 0 -2.4974 1.8857 4.4615 C 0 0 0 0 0 0 -2.0583 1.7972 3.1269 C 0 0 0 0 0 0 1.2490 -1.8025 -9.3776 H 0 0 0 0 0 0 -0.4095 -1.6724 -9.9494 H 0 0 0 0 0 0 0.5985 -0.2161 -9.7713 H 0 0 0 0 0 0 -1.6913 0.3242 -9.7561 H 0 0 0 0 0 0 -3.7092 1.5594 -9.1142 H 0 0 0 0 0 0 -4.4439 1.6498 -6.7553 H 0 0 0 0 0 0 -1.0568 -0.8131 -5.6466 H 0 0 0 0 0 0 -3.0712 -0.5019 -4.1280 H 0 0 0 0 0 0 -4.2933 0.6870 -4.5176 H 0 0 0 0 0 0 -2.5893 2.5314 -4.2606 H 0 0 0 0 0 0 -1.3587 1.3449 -3.8733 H 0 0 0 0 0 0 -0.3649 1.3330 -1.4172 H 0 0 0 0 0 0 0.0214 3.0611 -1.4654 H 0 0 0 0 0 0 -3.7957 4.4630 1.8474 H 0 0 0 0 0 0 -4.5517 4.5961 4.1842 H 0 0 0 0 0 0 -3.7335 2.9632 5.8691 H 0 0 0 0 0 0 -2.1382 1.1799 5.1972 H 0 0 0 0 0 0 -1.3609 1.0121 2.8708 H 0 0 0 0 0 0 -2.8174 1.6121 -2.3738 N 0 3 0 0 0 0 -2.7008 0.7092 -1.9349 H 0 0 0 0 0 0 -3.8050 1.8434 -2.3041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 43 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03863005 > 11_R_43_17_13_12 > 25.931 > 8.2036e-05 > 1 > 11_R_43_17_13_12 > 11_R_43_17_13_12 > ZINC03863005-2258 $$$$ ZINC03863007 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.3936 12.4609 -5.6394 C 0 0 0 0 0 0 5.8871 11.0907 -5.2377 C 0 0 0 0 0 0 6.6445 10.2832 -4.3678 C 0 0 0 0 0 0 6.1785 9.0076 -3.9984 C 0 0 0 0 0 0 4.9462 8.5171 -4.4964 C 0 0 0 0 0 0 4.1942 9.3370 -5.3741 C 0 0 0 0 0 0 4.6619 10.6129 -5.7407 C 0 0 0 0 0 0 4.4649 7.2221 -4.1184 N 0 0 0 0 0 0 5.2158 6.1085 -4.0426 C 0 0 0 0 0 0 6.4142 5.9983 -4.2736 O 0 0 0 0 0 0 4.3910 4.9150 -3.5734 C 0 0 0 0 0 0 2.9760 5.4967 -3.4592 C 0 0 2 0 0 0 2.3057 5.0776 -4.2119 H 0 0 0 0 0 0 3.1965 6.9610 -3.7711 C 0 0 0 0 0 0 2.2920 7.7580 -3.5322 O 0 0 0 0 0 0 1.8246 4.1369 -1.7139 C 0 0 0 0 0 0 1.1923 4.1849 -0.3140 C 0 0 0 0 0 0 0.7273 2.8123 0.1286 C 0 0 0 0 0 0 -0.6505 2.5072 0.1465 C 0 0 0 0 0 0 -1.0861 1.2345 0.5568 C 0 0 0 0 0 0 -0.1464 0.2652 0.9497 C 0 0 0 0 0 0 1.2288 0.5656 0.9345 C 0 0 0 0 0 0 1.6806 1.8447 0.5242 C 0 0 0 0 0 0 3.0104 2.2109 0.4735 O 0 0 0 0 0 0 3.9695 1.3080 1.0119 C 0 0 0 0 0 0 7.0078 12.3870 -6.5372 H 0 0 0 0 0 0 5.5653 13.1394 -5.8456 H 0 0 0 0 0 0 6.9982 12.9022 -4.8463 H 0 0 0 0 0 0 7.5907 10.6381 -3.9839 H 0 0 0 0 0 0 6.7899 8.4152 -3.3324 H 0 0 0 0 0 0 3.2509 9.0039 -5.7822 H 0 0 0 0 0 0 4.0771 11.2243 -6.4135 H 0 0 0 0 0 0 4.7908 4.5400 -2.6305 H 0 0 0 0 0 0 4.4486 4.1180 -4.3164 H 0 0 0 0 0 0 2.6315 3.4029 -1.7383 H 0 0 0 0 0 0 1.0799 3.8074 -2.4409 H 0 0 0 0 0 0 0.3474 4.8754 -0.2936 H 0 0 0 0 0 0 1.9064 4.5525 0.4253 H 0 0 0 0 0 0 -1.3880 3.2415 -0.1451 H 0 0 0 0 0 0 -2.1417 0.9999 0.5757 H 0 0 0 0 0 0 -0.4815 -0.7124 1.2674 H 0 0 0 0 0 0 1.9143 -0.2092 1.2439 H 0 0 0 0 0 0 4.9592 1.7627 0.9701 H 0 0 0 0 0 0 3.7594 1.0764 2.0574 H 0 0 0 0 0 0 4.0105 0.3806 0.4389 H 0 0 0 0 0 0 2.3652 5.4525 -2.1097 N 0 3 0 0 0 0 1.6128 6.1350 -2.1387 H 0 0 0 0 0 0 3.0273 5.7796 -1.4198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03863007 > 12_R_46_14_11_13 > 15.1516 > 5.43069e-05 > 1 > 12_R_46_14_11_13 > 12_R_46_14_11_13 > ZINC03863007-2259 $$$$ ZINC03863008 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.4355 6.0376 6.7147 C 0 0 0 0 0 0 1.0221 5.0722 5.6226 C 0 0 0 0 0 0 0.1316 5.4837 4.6124 C 0 0 0 0 0 0 -0.2489 4.5886 3.5948 C 0 0 0 0 0 0 0.2563 3.2650 3.5727 C 0 0 0 0 0 0 1.1537 2.8632 4.5921 C 0 0 0 0 0 0 1.5337 3.7605 5.6074 C 0 0 0 0 0 0 -0.1288 2.3474 2.5435 N 0 0 0 0 0 0 0.7235 1.5630 1.8603 C 0 0 0 0 0 0 1.9443 1.5259 1.9593 O 0 0 0 0 0 0 -0.0109 0.7060 0.8355 C 0 0 0 0 0 0 -1.4828 1.0586 1.0843 C 0 0 1 0 0 0 -2.0312 0.2161 1.5098 H 0 0 0 0 0 0 -1.3897 2.1475 2.1322 C 0 0 0 0 0 0 -2.3912 2.8156 2.3786 O 0 0 0 0 0 0 -2.6529 0.6769 -1.0856 C 0 0 0 0 0 0 -3.4548 1.3601 -2.2046 C 0 0 0 0 0 0 -3.9690 0.3505 -3.2113 C 0 0 0 0 0 0 -3.3671 0.2562 -4.4845 C 0 0 0 0 0 0 -3.8411 -0.6792 -5.4216 C 0 0 0 0 0 0 -4.9167 -1.5213 -5.0886 C 0 0 0 0 0 0 -5.5208 -1.4299 -3.8205 C 0 0 0 0 0 0 -5.0532 -0.4907 -2.8678 C 0 0 0 0 0 0 -5.5864 -0.3480 -1.6030 O 0 0 0 0 0 0 -6.7752 -1.0677 -1.2971 C 0 0 0 0 0 0 1.6441 5.5082 7.6450 H 0 0 0 0 0 0 2.3352 6.5780 6.4193 H 0 0 0 0 0 0 0.6479 6.7651 6.9133 H 0 0 0 0 0 0 -0.2622 6.4903 4.6153 H 0 0 0 0 0 0 -0.9327 4.9417 2.8373 H 0 0 0 0 0 0 1.5685 1.8651 4.6095 H 0 0 0 0 0 0 2.2236 3.4377 6.3746 H 0 0 0 0 0 0 0.1971 -0.3481 1.0258 H 0 0 0 0 0 0 0.3385 0.9538 -0.1674 H 0 0 0 0 0 0 -1.7868 0.1686 -1.5133 H 0 0 0 0 0 0 -3.2599 -0.0911 -0.6032 H 0 0 0 0 0 0 -4.3134 1.8974 -1.7970 H 0 0 0 0 0 0 -2.8454 2.1033 -2.7212 H 0 0 0 0 0 0 -2.5444 0.8998 -4.7616 H 0 0 0 0 0 0 -3.3846 -0.7502 -6.3995 H 0 0 0 0 0 0 -5.2828 -2.2387 -5.8099 H 0 0 0 0 0 0 -6.3433 -2.0963 -3.6076 H 0 0 0 0 0 0 -7.5791 -0.8291 -1.9953 H 0 0 0 0 0 0 -6.6021 -2.1448 -1.3016 H 0 0 0 0 0 0 -7.1172 -0.7950 -0.2988 H 0 0 0 0 0 0 -2.2116 1.6475 -0.0639 N 0 3 0 0 0 0 -1.6662 2.3873 -0.4828 H 0 0 0 0 0 0 -3.0314 2.0855 0.3481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03863008 > 12_S_46_14_11_13 > 15.8292 > 5.92959e-05 > 1 > 12_S_46_14_11_13 > 12_S_46_14_11_13 > ZINC03863008-2260 $$$$ ZINC03863009 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.6708 -7.0758 -7.2997 C 0 0 0 0 0 0 -2.5700 -6.1842 -7.4028 O 0 0 0 0 0 0 -2.1566 -5.5236 -6.2678 C 0 0 0 0 0 0 -1.0394 -4.6780 -6.3955 C 0 0 0 0 0 0 -0.5443 -3.9594 -5.2917 C 0 0 0 0 0 0 -1.1631 -4.0726 -4.0237 C 0 0 0 0 0 0 -2.2866 -4.9249 -3.8941 C 0 0 0 0 0 0 -2.7785 -5.6418 -5.0019 C 0 0 0 0 0 0 -0.6705 -3.3365 -2.8979 N 0 0 0 0 0 0 0.6275 -3.1875 -2.5778 C 0 0 0 0 0 0 1.5989 -3.6410 -3.1705 O 0 0 0 0 0 0 0.7968 -2.3071 -1.3442 C 0 0 0 0 0 0 -0.6505 -2.0182 -0.9249 C 0 0 2 0 0 0 -0.9007 -2.5037 0.0203 H 0 0 0 0 0 0 -1.4495 -2.6765 -2.0291 C 0 0 0 0 0 0 -2.6483 -2.4228 -2.1216 O 0 0 0 0 0 0 -0.6124 0.1800 0.2602 C 0 0 0 0 0 0 -1.1240 1.6297 0.2224 C 0 0 0 0 0 0 -0.6692 2.4077 1.4404 C 0 0 0 0 0 0 0.5118 3.1808 1.3938 C 0 0 0 0 0 0 0.9341 3.8941 2.5333 C 0 0 0 0 0 0 0.1808 3.8378 3.7222 C 0 0 0 0 0 0 -0.9977 3.0712 3.7717 C 0 0 0 0 0 0 -1.4227 2.3591 2.6339 C 0 0 0 0 0 0 -1.7230 3.0102 4.9109 F 0 0 0 0 0 0 -4.5797 -6.5540 -6.9975 H 0 0 0 0 0 0 -3.8595 -7.5281 -8.2733 H 0 0 0 0 0 0 -3.4655 -7.8836 -6.5959 H 0 0 0 0 0 0 -0.5549 -4.5854 -7.3571 H 0 0 0 0 0 0 0.3197 -3.3279 -5.4420 H 0 0 0 0 0 0 -2.7905 -5.0459 -2.9460 H 0 0 0 0 0 0 -3.6374 -6.2790 -4.8559 H 0 0 0 0 0 0 1.3670 -1.4150 -1.6054 H 0 0 0 0 0 0 1.3445 -2.8574 -0.5774 H 0 0 0 0 0 0 0.4782 0.1771 0.3112 H 0 0 0 0 0 0 -0.9715 -0.3102 1.1673 H 0 0 0 0 0 0 -0.7711 2.1446 -0.6733 H 0 0 0 0 0 0 -2.2148 1.6566 0.1832 H 0 0 0 0 0 0 1.1026 3.2445 0.4905 H 0 0 0 0 0 0 1.8352 4.4907 2.4993 H 0 0 0 0 0 0 0.5008 4.3847 4.5978 H 0 0 0 0 0 0 -2.3350 1.7843 2.6990 H 0 0 0 0 0 0 -1.0534 -0.5912 -0.9219 N 0 3 0 0 0 0 -2.0696 -0.6129 -0.9509 H 0 0 0 0 0 0 -0.7513 -0.1441 -1.7765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 43 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03863009 > 13_R_43_15_12_14 > 27.6105 > 8.45856e-05 > 1 > 13_R_43_15_12_14 > 13_R_43_15_12_14 > ZINC03863009-2261 $$$$ ZINC03863010 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.8908 5.3769 7.7238 C 0 0 0 0 0 0 0.8727 5.6646 6.7759 O 0 0 0 0 0 0 0.6589 4.7648 5.7560 C 0 0 0 0 0 0 -0.3440 5.0876 4.8234 C 0 0 0 0 0 0 -0.6343 4.2311 3.7453 C 0 0 0 0 0 0 0.0783 3.0194 3.5779 C 0 0 0 0 0 0 1.0872 2.6941 4.5163 C 0 0 0 0 0 0 1.3756 3.5554 5.5922 C 0 0 0 0 0 0 -0.2102 2.1397 2.4854 N 0 0 0 0 0 0 0.7182 1.5671 1.6988 C 0 0 0 0 0 0 1.9328 1.7197 1.7495 O 0 0 0 0 0 0 0.0760 0.6960 0.6248 C 0 0 0 0 0 0 -1.4181 0.7794 0.9625 C 0 0 1 0 0 0 -1.8010 -0.1753 1.3283 H 0 0 0 0 0 0 -1.4432 1.7732 2.1045 C 0 0 0 0 0 0 -2.5241 2.2454 2.4486 O 0 0 0 0 0 0 -2.6418 0.3998 -1.1811 C 0 0 0 0 0 0 -3.6042 1.0322 -2.2003 C 0 0 0 0 0 0 -3.9555 0.0580 -3.3062 C 0 0 0 0 0 0 -3.2216 0.0526 -4.5127 C 0 0 0 0 0 0 -3.5475 -0.8627 -5.5333 C 0 0 0 0 0 0 -4.6052 -1.7754 -5.3533 C 0 0 0 0 0 0 -5.3404 -1.7713 -4.1541 C 0 0 0 0 0 0 -5.0179 -0.8565 -3.1335 C 0 0 0 0 0 0 -6.3542 -2.6473 -3.9738 F 0 0 0 0 0 0 1.6824 4.4531 8.2651 H 0 0 0 0 0 0 2.8700 5.3050 7.2483 H 0 0 0 0 0 0 1.9391 6.1831 8.4557 H 0 0 0 0 0 0 -0.8954 6.0094 4.9420 H 0 0 0 0 0 0 -1.4115 4.5284 3.0573 H 0 0 0 0 0 0 1.6605 1.7823 4.4248 H 0 0 0 0 0 0 2.1558 3.2662 6.2799 H 0 0 0 0 0 0 0.4594 -0.3225 0.7045 H 0 0 0 0 0 0 0.3276 1.0859 -0.3621 H 0 0 0 0 0 0 -1.7310 0.0761 -1.6885 H 0 0 0 0 0 0 -3.0993 -0.4947 -0.7535 H 0 0 0 0 0 0 -4.5288 1.3523 -1.7157 H 0 0 0 0 0 0 -3.1658 1.9262 -2.6479 H 0 0 0 0 0 0 -2.4101 0.7482 -4.6762 H 0 0 0 0 0 0 -2.9906 -0.8660 -6.4601 H 0 0 0 0 0 0 -4.8591 -2.4781 -6.1343 H 0 0 0 0 0 0 -5.6039 -0.8716 -2.2262 H 0 0 0 0 0 0 -2.2937 1.3403 -0.0943 N 0 3 0 0 0 0 -1.8873 2.1868 -0.4680 H 0 0 0 0 0 0 -3.1404 1.6165 0.3965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 43 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03863010 > 13_S_43_15_12_14 > 27.7776 > 0.000113236 > 1 > 13_S_43_15_12_14 > 13_S_43_15_12_14 > ZINC03863010-2262 $$$$ ZINC03863012 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 13.7590 -1.4094 -0.1415 C 0 0 0 0 0 0 12.9687 -2.2774 -0.9173 C 0 0 0 0 0 0 11.6052 -1.9946 -1.1252 C 0 0 0 0 0 0 11.0218 -0.8402 -0.5577 C 0 0 0 0 0 0 11.8219 0.0283 0.2200 C 0 0 0 0 0 0 13.1854 -0.2567 0.4263 C 0 0 0 0 0 0 9.5464 -0.5521 -0.7838 C 0 0 2 0 0 0 9.1645 -1.2980 -1.4846 H 0 0 0 0 0 0 9.2096 0.8225 -1.3517 C 0 0 0 0 0 0 7.7082 0.9233 -1.0677 C 0 0 0 0 0 0 8.6920 -0.6184 0.4846 C 0 0 0 0 0 0 6.2192 -0.6474 0.1953 C 0 0 0 0 0 0 4.9343 0.2067 0.0946 C 0 0 0 0 0 0 3.6607 -0.6507 0.1173 C 0 0 0 0 0 0 3.7777 -1.8711 0.2080 O 0 0 0 0 0 0 2.3493 0.0473 0.0242 C 0 0 0 0 0 0 2.2470 1.4571 -0.0683 C 0 0 0 0 0 0 0.9842 2.0749 -0.1602 C 0 0 0 0 0 0 -0.1897 1.3002 -0.1632 C 0 0 0 0 0 0 -0.0987 -0.1099 -0.0474 C 0 0 0 0 0 0 1.1648 -0.7243 0.0327 C 0 0 0 0 0 0 -1.2243 -0.8997 -0.0203 O 0 0 0 0 0 0 -2.4326 -0.1955 0.2483 C 0 0 0 0 0 0 -2.4893 1.0762 -0.6131 C 0 0 0 0 0 0 -1.4055 1.9340 -0.2698 O 0 0 0 0 0 0 14.8065 -1.6268 0.0153 H 0 0 0 0 0 0 13.4127 -3.1609 -1.3550 H 0 0 0 0 0 0 11.0203 -2.6757 -1.7271 H 0 0 0 0 0 0 11.4105 0.9214 0.6660 H 0 0 0 0 0 0 13.7975 0.4092 1.0186 H 0 0 0 0 0 0 9.7414 1.6118 -0.8183 H 0 0 0 0 0 0 9.4566 0.9156 -2.4108 H 0 0 0 0 0 0 7.1628 0.4676 -1.8972 H 0 0 0 0 0 0 7.3734 1.9589 -0.9880 H 0 0 0 0 0 0 9.2061 -0.1311 1.3148 H 0 0 0 0 0 0 8.5001 -1.6492 0.7897 H 0 0 0 0 0 0 6.1845 -1.2250 1.1221 H 0 0 0 0 0 0 6.2566 -1.3764 -0.6177 H 0 0 0 0 0 0 4.9277 0.7850 -0.8293 H 0 0 0 0 0 0 4.8807 0.9108 0.9252 H 0 0 0 0 0 0 3.1185 2.0929 -0.0745 H 0 0 0 0 0 0 0.9067 3.1500 -0.2375 H 0 0 0 0 0 0 1.2117 -1.8021 0.1095 H 0 0 0 0 0 0 -3.2782 -0.8455 0.0228 H 0 0 0 0 0 0 -2.4894 0.0521 1.3093 H 0 0 0 0 0 0 -2.4435 0.8276 -1.6744 H 0 0 0 0 0 0 -3.4269 1.6068 -0.4460 H 0 0 0 0 0 0 7.4641 0.1653 0.1906 N 0 3 2 0 0 0 7.3899 0.8372 0.9432 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 48 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863012 > 7_S_11_4_9_8 > 48_S_11_12_10_49 > 64.6582 > 7.6861e-05 > 1 > 7_S_11_4_9_8 > 48_S_11_12_10_49 > 7_S_11_4_9_8 > 48_S_11_12_10_49 > ZINC03863012-2263 $$$$ ZINC03863021 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.5268 -4.4783 -1.1377 C 0 0 0 0 0 0 -6.2477 -5.0928 -1.1935 O 0 0 0 0 0 0 -5.1367 -4.3135 -0.9619 C 0 0 0 0 0 0 -3.8882 -4.9615 -0.9875 C 0 0 0 0 0 0 -2.6977 -4.2454 -0.7603 C 0 0 0 0 0 0 -2.7273 -2.8555 -0.5056 C 0 0 0 0 0 0 -3.9835 -2.2029 -0.4779 C 0 0 0 0 0 0 -5.1745 -2.9223 -0.7029 C 0 0 0 0 0 0 -1.4352 -2.1433 -0.2716 C 0 0 0 0 0 0 -0.3505 -2.7248 -0.2410 O 0 0 0 0 0 0 -1.4402 -0.6062 -0.0962 C 0 0 2 0 0 0 -2.1299 -0.2182 -0.8452 H 0 0 0 0 0 0 -0.0358 -0.0045 -0.3656 C 0 0 0 0 0 0 -0.7404 2.2359 -1.1757 C 0 0 0 0 0 0 -0.4825 3.7557 -1.1930 C 0 0 0 0 0 0 0.7192 4.1486 -2.0702 C 0 0 0 0 0 0 2.0876 3.7944 -1.4725 C 0 0 0 0 0 0 2.2384 2.3215 -1.0580 C 0 0 0 0 0 0 1.3871 1.9629 0.1753 C 0 0 0 0 0 0 -1.9266 -0.1722 1.2853 C 0 0 0 0 0 0 -1.2901 -0.6409 2.4586 C 0 0 0 0 0 0 -1.7150 -0.1926 3.7231 C 0 0 0 0 0 0 -2.7743 0.7277 3.8261 C 0 0 0 0 0 0 -3.4131 1.1973 2.6638 C 0 0 0 0 0 0 -2.9911 0.7509 1.3973 C 0 0 0 0 0 0 -7.6305 -3.7034 -1.8984 H 0 0 0 0 0 0 -8.2944 -5.2288 -1.3262 H 0 0 0 0 0 0 -7.7208 -4.0491 -0.1538 H 0 0 0 0 0 0 -3.8470 -6.0241 -1.1812 H 0 0 0 0 0 0 -1.7581 -4.7809 -0.7841 H 0 0 0 0 0 0 -4.0718 -1.1485 -0.2761 H 0 0 0 0 0 0 -6.1107 -2.3860 -0.6688 H 0 0 0 0 0 0 0.3041 -0.2473 -1.3744 H 0 0 0 0 0 0 0.6742 -0.4873 0.3088 H 0 0 0 0 0 0 -0.5407 1.8268 -2.1681 H 0 0 0 0 0 0 -1.8044 2.0745 -1.0006 H 0 0 0 0 0 0 -0.4022 4.1737 -0.1884 H 0 0 0 0 0 0 -1.3611 4.2347 -1.6299 H 0 0 0 0 0 0 0.6923 5.2265 -2.2428 H 0 0 0 0 0 0 0.6220 3.6988 -3.0600 H 0 0 0 0 0 0 2.2947 4.4429 -0.6191 H 0 0 0 0 0 0 2.8573 4.0359 -2.2082 H 0 0 0 0 0 0 3.2876 2.1691 -0.7972 H 0 0 0 0 0 0 2.0500 1.6498 -1.8969 H 0 0 0 0 0 0 1.3072 2.8316 0.8311 H 0 0 0 0 0 0 1.9194 1.2255 0.7787 H 0 0 0 0 0 0 -0.4803 -1.3575 2.4085 H 0 0 0 0 0 0 -1.2369 -0.5632 4.6201 H 0 0 0 0 0 0 -3.1067 1.0620 4.7997 H 0 0 0 0 0 0 -4.2375 1.8924 2.7508 H 0 0 0 0 0 0 -3.5089 1.1184 0.5222 H 0 0 0 0 0 0 0.0144 1.4698 -0.1401 N 0 3 0 0 0 0 -0.4935 1.6007 0.7283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03863021 > 11_S_9_13_20_12 > 75.2023 > 8.15568e-05 > 1 > 11_S_9_13_20_12 > 11_S_9_13_20_12 > ZINC03863021-2264 $$$$ ZINC03863023 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.7321 7.4422 1.2244 C 0 0 0 0 0 0 -2.5779 8.5685 1.5928 C 0 0 0 0 0 0 -3.7904 7.6128 3.5253 C 0 0 0 0 0 0 -4.2561 6.2704 4.1149 C 0 0 0 0 0 0 -3.2692 5.3120 3.7646 O 0 0 0 0 0 0 -3.7563 4.1302 3.2621 C 0 0 0 0 0 0 -4.6201 3.3228 4.0292 C 0 0 0 0 0 0 -5.1129 2.1221 3.4935 C 0 0 0 0 0 0 -4.7478 1.7309 2.1927 C 0 0 0 0 0 0 -3.8756 2.5167 1.4038 C 0 0 0 0 0 0 -3.3720 3.7267 1.9630 C 0 0 0 0 0 0 -2.2508 4.7766 1.0934 S 0 0 0 0 0 0 -0.9261 3.6324 0.9611 C 0 0 0 0 0 0 0.2261 3.7783 1.7566 C 0 0 0 0 0 0 1.2595 2.8255 1.6655 C 0 0 0 0 0 0 1.1342 1.7317 0.7860 C 0 0 0 0 0 0 -0.0236 1.5876 -0.0043 C 0 0 0 0 0 0 -1.0607 2.5400 0.0841 C 0 0 0 0 0 0 -2.3102 2.4124 -0.7711 C 0 0 0 0 0 0 -3.5967 1.9939 -0.0165 C 0 0 2 0 0 0 -3.5254 0.9092 0.0847 H 0 0 0 0 0 0 -4.6935 2.2598 -0.8661 O 0 0 0 0 0 0 -5.3387 8.3445 1.3180 H 0 0 0 0 0 0 -4.4670 7.3223 0.1723 H 0 0 0 0 0 0 -5.3500 6.5846 1.4916 H 0 0 0 0 0 0 -1.6389 8.5347 2.1478 H 0 0 0 0 0 0 -2.3328 8.4249 0.5390 H 0 0 0 0 0 0 -3.0072 9.5650 1.7095 H 0 0 0 0 0 0 -4.5198 8.3986 3.7287 H 0 0 0 0 0 0 -2.8759 7.8998 4.0476 H 0 0 0 0 0 0 -5.2498 6.0122 3.7431 H 0 0 0 0 0 0 -4.3296 6.3333 5.2015 H 0 0 0 0 0 0 -4.8982 3.6076 5.0338 H 0 0 0 0 0 0 -5.7717 1.4967 4.0807 H 0 0 0 0 0 0 -5.1463 0.8061 1.7994 H 0 0 0 0 0 0 0.3203 4.6102 2.4382 H 0 0 0 0 0 0 2.1484 2.9302 2.2713 H 0 0 0 0 0 0 1.9290 1.0018 0.7163 H 0 0 0 0 0 0 -0.1058 0.7464 -0.6780 H 0 0 0 0 0 0 -2.1266 1.7143 -1.5889 H 0 0 0 0 0 0 -2.4673 3.3720 -1.2652 H 0 0 0 0 0 0 -5.4301 1.7368 -0.5857 H 0 0 0 0 0 0 -3.5122 7.5194 2.0653 N 0 3 0 0 0 0 -3.0206 6.6362 1.9316 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 43 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03863023 > 20_S_22_10_19_21 > 41.0025 > 4.974e-05 > 1 > 20_S_22_10_19_21 > 20_S_22_10_19_21 > ZINC03863023-2265 $$$$ ZINC03863024 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -10.0073 6.7403 -0.6965 C 0 0 0 0 0 0 -8.9834 5.8541 -1.4143 C 0 0 2 0 0 0 -9.4576 5.4008 -2.2871 H 0 0 0 0 0 0 -8.3852 4.7677 -0.5005 C 0 0 0 0 0 0 -7.3894 3.1914 -2.1290 C 0 0 0 0 0 0 -6.0949 3.8806 -0.1150 C 0 0 0 0 0 0 -4.6890 3.7851 -0.7308 C 0 0 0 0 0 0 -3.6294 3.4605 0.3098 C 0 0 0 0 0 0 -2.9287 2.3090 0.4134 C 0 0 0 0 0 0 -1.9150 2.1592 1.4791 C 0 0 0 0 0 0 -2.2872 2.5653 2.7846 C 0 0 0 0 0 0 -1.3881 2.4935 3.8619 C 0 0 0 0 0 0 -0.0890 2.0107 3.6501 C 0 0 0 0 0 0 0.2982 1.5987 2.3641 C 0 0 0 0 0 0 -0.5898 1.6625 1.2653 C 0 0 0 0 0 0 -0.0070 1.1361 -0.0565 C 0 0 0 0 0 0 -0.8380 1.6391 -1.5914 S 0 0 0 0 0 0 -2.3602 0.7804 -1.4544 C 0 0 0 0 0 0 -3.2576 1.1583 -0.4404 C 0 0 0 0 0 0 -4.4585 0.4350 -0.2735 C 0 0 0 0 0 0 -4.7638 -0.6383 -1.1350 C 0 0 0 0 0 0 -3.8697 -0.9919 -2.1657 C 0 0 0 0 0 0 -2.6627 -0.2830 -2.3251 C 0 0 0 0 0 0 -7.8978 6.6500 -1.8555 O 0 0 0 0 0 0 -9.5693 7.2585 0.1582 H 0 0 0 0 0 0 -10.4180 7.4984 -1.3651 H 0 0 0 0 0 0 -10.8478 6.1506 -0.3273 H 0 0 0 0 0 0 -9.1016 3.9689 -0.2991 H 0 0 0 0 0 0 -8.1621 5.2267 0.4644 H 0 0 0 0 0 0 -7.7046 2.2575 -1.6609 H 0 0 0 0 0 0 -8.1680 3.4944 -2.8297 H 0 0 0 0 0 0 -6.5013 2.9860 -2.7264 H 0 0 0 0 0 0 -6.3626 2.9417 0.3731 H 0 0 0 0 0 0 -6.0575 4.6374 0.6708 H 0 0 0 0 0 0 -4.4106 4.7330 -1.1941 H 0 0 0 0 0 0 -4.6527 3.0435 -1.5271 H 0 0 0 0 0 0 -3.3900 4.2708 0.9853 H 0 0 0 0 0 0 -3.2832 2.9341 2.9776 H 0 0 0 0 0 0 -1.6933 2.8067 4.8501 H 0 0 0 0 0 0 0.6096 1.9504 4.4729 H 0 0 0 0 0 0 1.3012 1.2203 2.2250 H 0 0 0 0 0 0 0.0125 0.0464 -0.0168 H 0 0 0 0 0 0 1.0309 1.4615 -0.1365 H 0 0 0 0 0 0 -5.1376 0.6939 0.5246 H 0 0 0 0 0 0 -5.6763 -1.2018 -1.0000 H 0 0 0 0 0 0 -4.0975 -1.8196 -2.8228 H 0 0 0 0 0 0 -1.9639 -0.5644 -3.1000 H 0 0 0 0 0 0 -8.2342 7.4133 -2.3164 H 0 0 0 0 0 0 -7.1376 4.2443 -1.1117 N 0 3 2 0 0 0 -6.8178 5.0818 -1.5979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 49 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863024 > 2_R_24_4_1_3 > 49_R_4_6_5_50 > 45.8652 > 4.66411e-05 > 1 > 2_R_24_4_1_3 > 49_R_4_6_5_50 > 2_R_24_4_1_3 > 49_R_4_6_5_50 > ZINC03863024-2266 $$$$ ZINC03863026 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.0169 -2.1097 -7.5595 C 0 0 0 0 0 0 4.4837 -1.2611 -6.3756 C 0 0 0 0 0 0 3.3580 -0.5757 -5.8461 O 0 0 0 0 0 0 3.5476 0.2704 -4.7762 C 0 0 0 0 0 0 2.4140 0.9591 -4.3032 C 0 0 0 0 0 0 2.5084 1.8460 -3.2142 C 0 0 0 0 0 0 3.7475 2.0550 -2.5739 C 0 0 0 0 0 0 4.8887 1.3685 -3.0423 C 0 0 0 0 0 0 4.7923 0.4838 -4.1344 C 0 0 0 0 0 0 3.8486 3.0032 -1.3883 C 0 0 1 0 0 0 2.9953 3.6827 -1.4319 H 0 0 0 0 0 0 3.8524 2.2576 -0.0287 C 0 0 1 0 0 0 4.7609 1.6540 -0.0312 H 0 0 0 0 0 0 3.9205 3.2177 1.1814 C 0 0 0 0 0 0 3.2972 3.3064 3.5798 C 0 0 0 0 0 0 3.0912 2.4633 4.8507 C 0 0 0 0 0 0 4.3949 1.7746 5.2770 C 0 0 0 0 0 0 4.9711 0.9618 4.1096 C 0 0 0 0 0 0 5.1416 1.8362 2.8550 C 0 0 0 0 0 0 2.6811 1.2912 0.1297 C 0 0 0 0 0 0 1.3545 1.7739 0.2138 C 0 0 0 0 0 0 0.2852 0.8778 0.4009 C 0 0 0 0 0 0 0.5326 -0.5036 0.5031 C 0 0 0 0 0 0 1.8495 -0.9909 0.4116 C 0 0 0 0 0 0 2.9211 -0.0976 0.2252 C 0 0 0 0 0 0 5.0172 3.7908 -1.4536 O 0 0 0 0 0 0 4.8496 -2.6570 -8.0014 H 0 0 0 0 0 0 3.2659 -2.8358 -7.2477 H 0 0 0 0 0 0 3.5760 -1.4855 -8.3371 H 0 0 0 0 0 0 5.2406 -0.5500 -6.7104 H 0 0 0 0 0 0 4.9295 -1.9053 -5.6163 H 0 0 0 0 0 0 1.4605 0.8005 -4.7867 H 0 0 0 0 0 0 1.6179 2.3536 -2.8735 H 0 0 0 0 0 0 5.8477 1.5164 -2.5670 H 0 0 0 0 0 0 5.6882 -0.0208 -4.4630 H 0 0 0 0 0 0 4.8203 3.8349 1.1457 H 0 0 0 0 0 0 3.0813 3.9112 1.1120 H 0 0 0 0 0 0 3.9652 4.1444 3.7891 H 0 0 0 0 0 0 2.3385 3.7347 3.2816 H 0 0 0 0 0 0 2.3165 1.7131 4.6809 H 0 0 0 0 0 0 2.7253 3.0952 5.6622 H 0 0 0 0 0 0 4.2154 1.1256 6.1363 H 0 0 0 0 0 0 5.1207 2.5211 5.6054 H 0 0 0 0 0 0 4.3173 0.1156 3.8900 H 0 0 0 0 0 0 5.9325 0.5325 4.3981 H 0 0 0 0 0 0 5.5150 1.2126 2.0424 H 0 0 0 0 0 0 5.9001 2.6011 3.0338 H 0 0 0 0 0 0 1.1354 2.8284 0.1217 H 0 0 0 0 0 0 -0.7311 1.2445 0.4525 H 0 0 0 0 0 0 -0.2906 -1.1930 0.6335 H 0 0 0 0 0 0 2.0330 -2.0553 0.4690 H 0 0 0 0 0 0 3.9222 -0.4976 0.1375 H 0 0 0 0 0 0 5.0759 4.1474 -2.3324 H 0 0 0 0 0 0 3.8550 2.4823 2.4739 N 0 3 0 0 0 0 3.1880 1.7354 2.3137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03863026 > 10_R_26_7_12_11 > 12_R_10_14_20_13 > 47.7922 > 4.15611e-05 > 1 > 10_R_26_7_12_11 > 12_R_10_14_20_13 > 10_R_26_7_12_11 > 12_R_10_14_20_13 > ZINC03863026-2267 $$$$ ZINC03863027 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.4510 -6.8861 2.6164 C 0 0 0 0 0 0 -1.9441 -5.6241 1.9165 C 0 0 0 0 0 0 -2.8783 -4.5789 2.1477 O 0 0 0 0 0 0 -2.5879 -3.3216 1.6680 C 0 0 0 0 0 0 -3.4671 -2.2843 2.0348 C 0 0 0 0 0 0 -3.2554 -0.9655 1.5903 C 0 0 0 0 0 0 -2.1570 -0.6669 0.7575 C 0 0 0 0 0 0 -1.2677 -1.6994 0.3902 C 0 0 0 0 0 0 -1.4792 -3.0172 0.8406 C 0 0 0 0 0 0 -1.9489 0.7493 0.2431 C 0 0 2 0 0 0 -2.5190 1.4230 0.8855 H 0 0 0 0 0 0 -2.3983 0.9208 -1.2362 C 0 0 1 0 0 0 -1.5827 0.5201 -1.8399 H 0 0 0 0 0 0 -3.6608 0.1110 -1.6262 C 0 0 0 0 0 0 -5.5548 0.1910 -3.2259 C 0 0 0 0 0 0 -5.9939 0.6683 -4.6214 C 0 0 0 0 0 0 -5.1717 -0.0117 -5.7245 C 0 0 0 0 0 0 -3.6722 0.1930 -5.4698 C 0 0 0 0 0 0 -3.2792 -0.2774 -4.0586 C 0 0 0 0 0 0 -2.5871 2.3880 -1.6148 C 0 0 0 0 0 0 -1.7252 2.9838 -2.5617 C 0 0 0 0 0 0 -1.9248 4.3185 -2.9619 C 0 0 0 0 0 0 -2.9848 5.0670 -2.4175 C 0 0 0 0 0 0 -3.8411 4.4836 -1.4653 C 0 0 0 0 0 0 -3.6438 3.1491 -1.0628 C 0 0 0 0 0 0 -0.5913 1.1221 0.3220 O 0 0 0 0 0 0 -2.5507 -6.7236 3.6899 H 0 0 0 0 0 0 -3.4266 -7.1829 2.2311 H 0 0 0 0 0 0 -1.7639 -7.7192 2.4672 H 0 0 0 0 0 0 -1.8423 -5.8145 0.8471 H 0 0 0 0 0 0 -0.9632 -5.3548 2.3119 H 0 0 0 0 0 0 -4.3079 -2.5092 2.6761 H 0 0 0 0 0 0 -3.9420 -0.1910 1.9009 H 0 0 0 0 0 0 -0.4118 -1.4830 -0.2343 H 0 0 0 0 0 0 -0.7740 -3.7783 0.5417 H 0 0 0 0 0 0 -3.5027 -0.9629 -1.5112 H 0 0 0 0 0 0 -4.4598 0.3742 -0.9314 H 0 0 0 0 0 0 -5.7932 -0.8669 -3.0983 H 0 0 0 0 0 0 -6.1256 0.7357 -2.4715 H 0 0 0 0 0 0 -5.8871 1.7521 -4.6972 H 0 0 0 0 0 0 -7.0551 0.4595 -4.7702 H 0 0 0 0 0 0 -5.4466 0.3897 -6.7018 H 0 0 0 0 0 0 -5.4021 -1.0783 -5.7575 H 0 0 0 0 0 0 -3.4160 1.2465 -5.5978 H 0 0 0 0 0 0 -3.0931 -0.3506 -6.2187 H 0 0 0 0 0 0 -2.2181 -0.0771 -3.9076 H 0 0 0 0 0 0 -3.4070 -1.3587 -3.9769 H 0 0 0 0 0 0 -0.8926 2.4327 -2.9778 H 0 0 0 0 0 0 -1.2550 4.7770 -3.6768 H 0 0 0 0 0 0 -3.1287 6.0964 -2.7168 H 0 0 0 0 0 0 -4.6414 5.0704 -1.0351 H 0 0 0 0 0 0 -4.3072 2.7301 -0.3194 H 0 0 0 0 0 0 -0.3212 1.1009 1.2306 H 0 0 0 0 0 0 -4.0973 0.4069 -3.0189 N 0 3 0 0 0 0 -3.9391 1.4025 -3.1330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03863027 > 10_S_26_7_12_11 > 12_R_10_14_20_13 > 48.7328 > 6.68244e-05 > 1 > 10_S_26_7_12_11 > 12_R_10_14_20_13 > 10_S_26_7_12_11 > 12_R_10_14_20_13 > ZINC03863027-2268 $$$$ ZINC03863028 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.6727 8.0292 0.1683 C 0 0 0 0 0 0 -1.1024 6.5631 0.0952 C 0 0 0 0 0 0 0.0604 5.7520 0.1817 O 0 0 0 0 0 0 -0.0900 4.3834 0.1562 C 0 0 0 0 0 0 1.0828 3.6139 0.2809 C 0 0 0 0 0 0 1.0301 2.2073 0.2661 C 0 0 0 0 0 0 -0.2062 1.5444 0.1202 C 0 0 0 0 0 0 -1.3864 2.3089 -0.0051 C 0 0 0 0 0 0 -1.3315 3.7164 0.0132 C 0 0 0 0 0 0 -0.2633 0.0243 0.0907 C 0 0 2 0 0 0 0.6456 -0.3522 0.5638 H 0 0 0 0 0 0 -0.3731 -0.5393 -1.3497 C 0 0 2 0 0 0 -1.3291 -0.1779 -1.7307 H 0 0 0 0 0 0 -0.3971 -2.0848 -1.3886 C 0 0 0 0 0 0 -1.7831 -2.5183 -3.4115 C 0 0 0 0 0 0 -1.7270 -2.9133 -4.8975 C 0 0 0 0 0 0 -1.1205 -4.3117 -5.0763 C 0 0 0 0 0 0 0.2497 -4.3869 -4.3891 C 0 0 0 0 0 0 0.1561 -3.9605 -2.9134 C 0 0 0 0 0 0 0.7063 -0.0044 -2.2878 C 0 0 0 0 0 0 2.0658 -0.3379 -2.0870 C 0 0 0 0 0 0 3.0486 0.1266 -2.9812 C 0 0 0 0 0 0 2.6815 0.9272 -4.0787 C 0 0 0 0 0 0 1.3314 1.2696 -4.2790 C 0 0 0 0 0 0 0.3460 0.8063 -3.3872 C 0 0 0 0 0 0 -1.3581 -0.4671 0.8326 O 0 0 0 0 0 0 -0.1562 8.2381 1.1054 H 0 0 0 0 0 0 0.0037 8.2794 -0.6493 H 0 0 0 0 0 0 -1.5347 8.6936 0.1057 H 0 0 0 0 0 0 -1.6250 6.3810 -0.8452 H 0 0 0 0 0 0 -1.7853 6.3400 0.9165 H 0 0 0 0 0 0 2.0339 4.1155 0.3890 H 0 0 0 0 0 0 1.9495 1.6478 0.3585 H 0 0 0 0 0 0 -2.3438 1.8202 -0.1156 H 0 0 0 0 0 0 -2.2564 4.2645 -0.0841 H 0 0 0 0 0 0 0.4998 -2.4509 -0.8871 H 0 0 0 0 0 0 -1.2395 -2.4812 -0.8186 H 0 0 0 0 0 0 -2.4790 -3.1694 -2.8785 H 0 0 0 0 0 0 -2.1826 -1.5068 -3.3335 H 0 0 0 0 0 0 -1.1410 -2.1818 -5.4574 H 0 0 0 0 0 0 -2.7300 -2.8884 -5.3279 H 0 0 0 0 0 0 -1.0239 -4.5482 -6.1377 H 0 0 0 0 0 0 -1.7901 -5.0648 -4.6562 H 0 0 0 0 0 0 0.9627 -3.7516 -4.9179 H 0 0 0 0 0 0 0.6425 -5.4031 -4.4594 H 0 0 0 0 0 0 1.1566 -3.9773 -2.4772 H 0 0 0 0 0 0 -0.4445 -4.6791 -2.3519 H 0 0 0 0 0 0 2.3766 -0.9373 -1.2429 H 0 0 0 0 0 0 4.0903 -0.1170 -2.8216 H 0 0 0 0 0 0 3.4386 1.2950 -4.7580 H 0 0 0 0 0 0 1.0563 1.9030 -5.1115 H 0 0 0 0 0 0 -0.6822 1.0994 -3.5504 H 0 0 0 0 0 0 -1.3586 -0.0243 1.6733 H 0 0 0 0 0 0 -0.4349 -2.6013 -2.7842 N 0 3 0 0 0 0 0.1708 -1.9787 -3.3075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03863028 > 10_S_26_7_12_11 > 12_S_10_14_20_13 > 47.7922 > 7.91018e-05 > 1 > 10_S_26_7_12_11 > 12_S_10_14_20_13 > 10_S_26_7_12_11 > 12_S_10_14_20_13 > ZINC03863028-2269 $$$$ ZINC03863029 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.4564 1.7947 0.5821 C 0 0 0 0 0 0 -8.6648 1.0911 1.5095 C 0 0 0 0 0 0 -7.2965 1.3954 1.6435 C 0 0 0 0 0 0 -6.7150 2.4062 0.8479 C 0 0 0 0 0 0 -7.5123 3.1117 -0.0792 C 0 0 0 0 0 0 -8.8803 2.8052 -0.2108 C 0 0 0 0 0 0 -5.2408 2.7239 0.9812 C 0 0 0 0 0 0 -4.3918 1.8036 0.0838 C 0 0 0 0 0 0 -2.2181 1.5553 -1.0515 C 0 0 0 0 0 0 -0.7190 1.9230 -1.0345 C 0 0 0 0 0 0 -0.0258 1.4448 0.2567 C 0 0 0 0 0 0 -0.7938 2.0969 1.4283 C 0 0 0 0 0 0 -2.2897 1.7244 1.4109 C 0 0 0 0 0 0 -0.1277 -0.0273 0.3186 C 0 0 0 0 0 0 -0.2342 -1.1728 0.3666 N 0 0 0 0 0 0 1.3719 1.8679 0.2384 N 0 0 0 0 0 0 2.3547 1.6517 1.1399 C 0 0 0 0 0 0 2.1999 0.8107 2.2671 C 0 0 0 0 0 0 3.2655 0.6253 3.1691 C 0 0 0 0 0 0 4.4946 1.2757 2.9557 C 0 0 0 0 0 0 4.6581 2.1092 1.8343 C 0 0 0 0 0 0 3.5940 2.2932 0.9307 C 0 0 0 0 0 0 -10.5077 1.5625 0.4827 H 0 0 0 0 0 0 -9.1126 0.3197 2.1206 H 0 0 0 0 0 0 -6.7076 0.8470 2.3649 H 0 0 0 0 0 0 -7.0912 3.8946 -0.6937 H 0 0 0 0 0 0 -9.4935 3.3472 -0.9174 H 0 0 0 0 0 0 -4.9729 2.6210 2.0331 H 0 0 0 0 0 0 -5.0828 3.7723 0.7228 H 0 0 0 0 0 0 -4.7534 1.9162 -0.9405 H 0 0 0 0 0 0 -4.5573 0.7568 0.3476 H 0 0 0 0 0 0 -2.6645 1.9366 -1.9718 H 0 0 0 0 0 0 -2.3436 0.4705 -1.0791 H 0 0 0 0 0 0 -0.6017 3.0020 -1.1516 H 0 0 0 0 0 0 -0.2342 1.4705 -1.9022 H 0 0 0 0 0 0 -0.3723 1.7894 2.3854 H 0 0 0 0 0 0 -0.6782 3.1816 1.3945 H 0 0 0 0 0 0 -2.7768 2.2215 2.2500 H 0 0 0 0 0 0 -2.4132 0.6520 1.5775 H 0 0 0 0 0 0 1.7312 2.1571 -0.6617 H 0 0 0 0 0 0 1.2850 0.2745 2.4609 H 0 0 0 0 0 0 3.1440 -0.0249 4.0239 H 0 0 0 0 0 0 5.3131 1.1302 3.6473 H 0 0 0 0 0 0 5.6032 2.6061 1.6667 H 0 0 0 0 0 0 3.7481 2.9406 0.0795 H 0 0 0 0 0 0 -2.9370 2.1166 0.1266 N 0 3 0 0 0 0 -2.8638 3.1227 0.0504 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 46 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863029 > 45.564 > 6.99221e-05 > 1 > ZINC03863029-2270 $$$$ ZINC03863031 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.0918 2.9082 4.5636 C 0 0 0 0 0 0 -0.3798 1.7405 3.8787 C 0 0 0 0 0 0 -1.3647 0.8314 3.4073 O 0 0 0 0 0 0 -0.9507 -0.3236 2.7835 C 0 0 0 0 0 0 -1.9569 -1.2296 2.3970 C 0 0 0 0 0 0 -1.6339 -2.4373 1.7508 C 0 0 0 0 0 0 -0.2870 -2.7516 1.4732 C 0 0 0 0 0 0 0.7298 -1.8544 1.8638 C 0 0 0 0 0 0 0.4014 -0.6482 2.5134 C 0 0 0 0 0 0 0.0663 -4.0398 0.7542 C 0 0 0 0 0 0 -0.8610 -3.3533 -1.4536 C 0 0 0 0 0 0 -0.5577 -3.1365 -2.9515 C 0 0 0 0 0 0 0.1010 -4.3259 -3.5036 N 0 0 0 0 0 0 1.3471 -4.6522 -2.8033 C 0 0 0 0 0 0 1.0525 -4.9336 -1.3217 C 0 0 0 0 0 0 -0.5322 -5.2569 -4.2575 C 0 0 0 0 0 0 -0.2342 -6.4455 -4.1766 O 0 0 0 0 0 0 -1.6249 -4.8438 -5.1643 C 0 0 0 0 0 0 -2.8363 -5.4324 -5.4235 C 0 0 0 0 0 0 -3.5892 -4.7467 -6.4231 C 0 0 0 0 0 0 -2.9281 -3.6607 -6.9356 C 0 0 0 0 0 0 -1.3520 -3.4705 -6.2157 S 0 0 0 0 0 0 -1.7554 3.4239 3.8691 H 0 0 0 0 0 0 -1.6928 2.5605 5.4042 H 0 0 0 0 0 0 -0.3745 3.6356 4.9439 H 0 0 0 0 0 0 0.2847 1.2486 4.5907 H 0 0 0 0 0 0 0.2221 2.1148 3.0492 H 0 0 0 0 0 0 -2.9898 -0.9901 2.6099 H 0 0 0 0 0 0 -2.4340 -3.1116 1.4789 H 0 0 0 0 0 0 1.7719 -2.0778 1.6833 H 0 0 0 0 0 0 1.2042 0.0145 2.8016 H 0 0 0 0 0 0 0.9481 -4.4628 1.2396 H 0 0 0 0 0 0 -0.7321 -4.7752 0.8732 H 0 0 0 0 0 0 -1.6481 -4.1032 -1.3509 H 0 0 0 0 0 0 -1.2598 -2.4261 -1.0390 H 0 0 0 0 0 0 0.0958 -2.2739 -3.0926 H 0 0 0 0 0 0 -1.4885 -2.8862 -3.4619 H 0 0 0 0 0 0 2.0399 -3.8156 -2.9066 H 0 0 0 0 0 0 1.8606 -5.5050 -3.2549 H 0 0 0 0 0 0 1.9889 -5.1312 -0.7969 H 0 0 0 0 0 0 0.4487 -5.8401 -1.2368 H 0 0 0 0 0 0 -3.1991 -6.3268 -4.9371 H 0 0 0 0 0 0 -4.5690 -5.0798 -6.7378 H 0 0 0 0 0 0 -3.2578 -2.9816 -7.7117 H 0 0 0 0 0 0 0.3397 -3.7939 -0.6847 N 0 3 0 0 0 0 0.9812 -3.0133 -0.7034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03863031 > 58.0007 > 5.62249e-05 > 1 > ZINC03863031-2271 $$$$ ZINC03863032 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.8189 3.6022 0.6500 C 0 0 0 0 0 0 -1.4445 2.9947 0.4534 C 0 0 0 0 0 0 -1.2778 1.5996 0.5102 C 0 0 0 0 0 0 -0.0030 1.0384 0.3248 C 0 0 0 0 0 0 1.1206 1.8582 0.0794 C 0 0 0 0 0 0 0.9621 3.2668 0.0194 C 0 0 0 0 0 0 -0.3308 3.8217 0.2075 C 0 0 0 0 0 0 2.0838 4.0338 -0.2211 O 0 0 0 0 0 0 1.9491 5.4433 -0.2810 C 0 0 0 0 0 0 3.3574 5.9900 -0.5488 C 0 0 1 0 0 0 3.8131 5.4217 -1.3623 H 0 0 0 0 0 0 3.3789 7.4951 -0.8650 C 0 0 0 0 0 0 4.8311 9.4360 -0.2871 C 0 0 0 0 0 0 6.2350 9.7591 0.2408 C 0 0 0 0 0 0 7.3250 9.2828 -0.7013 C 0 0 0 0 0 0 8.6283 9.8061 -0.5758 C 0 0 0 0 0 0 9.6575 9.3504 -1.4202 C 0 0 0 0 0 0 9.3893 8.3675 -2.3905 C 0 0 0 0 0 0 8.0905 7.8404 -2.5193 C 0 0 0 0 0 0 7.0518 8.2931 -1.6781 C 0 0 0 0 0 0 5.6508 7.7232 -1.8556 C 0 0 0 0 0 0 4.1308 5.8298 0.6263 O 0 0 0 0 0 0 2.4869 1.2002 -0.1166 C 0 0 0 0 0 0 2.9390 0.4551 1.1493 C 0 0 0 0 0 0 2.4982 0.2790 -1.3469 C 0 0 0 0 0 0 -3.2995 3.7685 -0.3145 H 0 0 0 0 0 0 -3.4574 2.9428 1.2392 H 0 0 0 0 0 0 -2.7534 4.5568 1.1726 H 0 0 0 0 0 0 -2.1239 0.9526 0.6952 H 0 0 0 0 0 0 0.1076 -0.0352 0.3725 H 0 0 0 0 0 0 -0.5016 4.8856 0.1683 H 0 0 0 0 0 0 1.2823 5.7123 -1.1023 H 0 0 0 0 0 0 1.5384 5.8487 0.6459 H 0 0 0 0 0 0 2.9828 7.7035 -1.8606 H 0 0 0 0 0 0 2.7172 7.9984 -0.1576 H 0 0 0 0 0 0 4.5889 10.0778 -1.1365 H 0 0 0 0 0 0 4.1031 9.6556 0.4955 H 0 0 0 0 0 0 6.3943 9.2860 1.2113 H 0 0 0 0 0 0 6.3343 10.8344 0.4007 H 0 0 0 0 0 0 8.8526 10.5561 0.1707 H 0 0 0 0 0 0 10.6565 9.7530 -1.3222 H 0 0 0 0 0 0 10.1837 8.0202 -3.0369 H 0 0 0 0 0 0 7.9041 7.0896 -3.2749 H 0 0 0 0 0 0 5.7300 6.6450 -2.0015 H 0 0 0 0 0 0 5.2294 8.1428 -2.7708 H 0 0 0 0 0 0 3.9579 4.9505 0.9586 H 0 0 0 0 0 0 3.2321 1.9718 -0.3039 H 0 0 0 0 0 0 2.2669 -0.3667 1.3979 H 0 0 0 0 0 0 3.9370 0.0345 1.0237 H 0 0 0 0 0 0 2.9702 1.1265 2.0078 H 0 0 0 0 0 0 2.2170 0.8264 -2.2469 H 0 0 0 0 0 0 3.4898 -0.1423 -1.5143 H 0 0 0 0 0 0 1.8037 -0.5543 -1.2372 H 0 0 0 0 0 0 4.7595 8.0150 -0.7043 N 0 3 2 0 0 0 5.1008 7.4522 0.0726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 54 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03863032 > 10_R_22_9_12_11 > 54_R_12_21_13_55 > 24.176 > 8.6524e-05 > 1 > 10_R_22_9_12_11 > 54_R_12_21_13_55 > 10_R_22_9_12_11 > 54_R_12_21_13_55 > ZINC03863032-2272 $$$$ ZINC03863033 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.9492 4.4809 0.0745 C 0 0 0 0 0 0 5.2016 3.5343 0.9921 C 0 0 0 0 0 0 5.7254 3.2232 2.2594 C 0 0 0 0 0 0 5.0292 2.3473 3.1094 C 0 0 0 0 0 0 3.8031 1.7717 2.7093 C 0 0 0 0 0 0 3.2646 2.0828 1.4341 C 0 0 0 0 0 0 3.9777 2.9682 0.5841 C 0 0 0 0 0 0 2.0624 1.5042 1.0813 O 0 0 0 0 0 0 1.5036 1.8056 -0.1857 C 0 0 0 0 0 0 0.1860 1.0233 -0.2621 C 0 0 2 0 0 0 0.3614 -0.0067 0.0552 H 0 0 0 0 0 0 -0.4628 1.0538 -1.6561 C 0 0 0 0 0 0 -2.1044 -0.8177 -1.5115 C 0 0 0 0 0 0 -3.5122 -1.1235 -0.9846 C 0 0 0 0 0 0 -4.5762 -0.3037 -1.6914 C 0 0 0 0 0 0 -5.9258 -0.7054 -1.6161 C 0 0 0 0 0 0 -6.9275 0.0615 -2.2394 C 0 0 0 0 0 0 -6.5852 1.2344 -2.9370 C 0 0 0 0 0 0 -5.2398 1.6413 -3.0142 C 0 0 0 0 0 0 -4.2285 0.8773 -2.3940 C 0 0 0 0 0 0 -2.7785 1.3285 -2.5130 C 0 0 0 0 0 0 -0.7464 1.6295 0.6144 O 0 0 0 0 0 0 3.0835 0.8236 3.6691 C 0 0 0 0 0 0 3.9314 -0.4218 3.9736 C 0 0 0 0 0 0 2.6586 1.5446 4.9582 C 0 0 0 0 0 0 5.5677 5.4960 0.1881 H 0 0 0 0 0 0 7.0150 4.4900 0.3059 H 0 0 0 0 0 0 5.8372 4.1843 -0.9686 H 0 0 0 0 0 0 6.6616 3.6533 2.5872 H 0 0 0 0 0 0 5.4460 2.1187 4.0794 H 0 0 0 0 0 0 3.6087 3.2353 -0.3932 H 0 0 0 0 0 0 2.1816 1.4719 -0.9733 H 0 0 0 0 0 0 1.3331 2.8774 -0.3062 H 0 0 0 0 0 0 -0.4093 2.0763 -2.0356 H 0 0 0 0 0 0 0.0791 0.4292 -2.3687 H 0 0 0 0 0 0 -1.9814 -1.2268 -2.5163 H 0 0 0 0 0 0 -1.3707 -1.3147 -0.8759 H 0 0 0 0 0 0 -3.5727 -0.9107 0.0842 H 0 0 0 0 0 0 -3.7315 -2.1864 -1.1022 H 0 0 0 0 0 0 -6.2063 -1.6000 -1.0768 H 0 0 0 0 0 0 -7.9620 -0.2482 -2.1803 H 0 0 0 0 0 0 -7.3587 1.8207 -3.4140 H 0 0 0 0 0 0 -4.9971 2.5431 -3.5592 H 0 0 0 0 0 0 -2.7317 2.4080 -2.3577 H 0 0 0 0 0 0 -2.4417 1.1326 -3.5326 H 0 0 0 0 0 0 -0.2827 1.8214 1.4279 H 0 0 0 0 0 0 2.1690 0.4648 3.1993 H 0 0 0 0 0 0 4.8608 -0.1664 4.4832 H 0 0 0 0 0 0 3.3901 -1.1202 4.6123 H 0 0 0 0 0 0 4.1927 -0.9498 3.0560 H 0 0 0 0 0 0 2.0983 0.8792 5.6155 H 0 0 0 0 0 0 3.5182 1.9112 5.5198 H 0 0 0 0 0 0 2.0213 2.4007 4.7352 H 0 0 0 0 0 0 -1.8846 0.6483 -1.5442 N 0 3 2 0 0 0 -2.1255 1.0082 -0.6223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 54 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03863033 > 10_S_22_9_12_11 > 54_R_12_21_13_55 > 24.1228 > 8.8997e-05 > 1 > 10_S_22_9_12_11 > 54_R_12_21_13_55 > 10_S_22_9_12_11 > 54_R_12_21_13_55 > ZINC03863033-2273 $$$$ ZINC03863036 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.5696 -2.4054 0.7067 C 0 0 0 0 0 0 0.5703 -0.8859 0.7399 C 0 0 0 0 0 0 1.8009 -0.2189 0.9207 C 0 0 0 0 0 0 1.8764 1.1861 0.9614 C 0 0 0 0 0 0 0.6849 1.9346 0.8168 C 0 0 0 0 0 0 -0.5459 1.2781 0.6360 C 0 0 0 0 0 0 -0.6229 -0.1312 0.5948 C 0 0 0 0 0 0 -1.9907 -0.7885 0.3951 C 0 0 0 0 0 0 -2.9439 -0.4640 1.5557 C 0 0 0 0 0 0 -2.6024 -0.4092 -0.9623 C 0 0 0 0 0 0 3.1257 1.7387 1.1416 O 0 0 0 0 0 0 3.2338 3.1509 1.1962 C 0 0 0 0 0 0 4.7230 3.4570 1.4047 C 0 0 2 0 0 0 5.1116 2.8218 2.2033 H 0 0 0 0 0 0 5.0049 4.9378 1.7103 C 0 0 0 0 0 0 7.3229 4.8524 2.6257 C 0 0 0 0 0 0 8.7822 4.7865 2.1576 C 0 0 0 0 0 0 9.1854 6.0210 1.3721 C 0 0 0 0 0 0 10.5532 6.3113 1.1894 C 0 0 0 0 0 0 10.9431 7.4346 0.4369 C 0 0 0 0 0 0 9.9683 8.2697 -0.1390 C 0 0 0 0 0 0 8.6014 7.9841 0.0386 C 0 0 0 0 0 0 8.2012 6.8610 0.7935 C 0 0 0 0 0 0 6.7153 6.5887 0.9888 C 0 0 0 0 0 0 5.4133 3.1703 0.2020 O 0 0 0 0 0 0 0.1866 -2.7673 -0.2480 H 0 0 0 0 0 0 1.5734 -2.8112 0.8339 H 0 0 0 0 0 0 -0.0515 -2.8056 1.5087 H 0 0 0 0 0 0 2.7088 -0.7934 1.0315 H 0 0 0 0 0 0 0.6781 3.0126 0.8388 H 0 0 0 0 0 0 -1.4440 1.8683 0.5270 H 0 0 0 0 0 0 -1.8827 -1.8711 0.3862 H 0 0 0 0 0 0 -3.1560 0.6028 1.6242 H 0 0 0 0 0 0 -3.8966 -0.9808 1.4365 H 0 0 0 0 0 0 -2.5175 -0.7798 2.5084 H 0 0 0 0 0 0 -1.9360 -0.6865 -1.7797 H 0 0 0 0 0 0 -3.5495 -0.9251 -1.1232 H 0 0 0 0 0 0 -2.7948 0.6608 -1.0392 H 0 0 0 0 0 0 2.8586 3.6184 0.2835 H 0 0 0 0 0 0 2.6540 3.5289 2.0404 H 0 0 0 0 0 0 4.4102 5.5470 1.0264 H 0 0 0 0 0 0 4.6921 5.2094 2.7202 H 0 0 0 0 0 0 7.2160 5.5917 3.4220 H 0 0 0 0 0 0 7.0412 3.8880 3.0500 H 0 0 0 0 0 0 8.9387 3.9127 1.5225 H 0 0 0 0 0 0 9.4444 4.6676 3.0173 H 0 0 0 0 0 0 11.3149 5.6746 1.6187 H 0 0 0 0 0 0 11.9926 7.6554 0.2979 H 0 0 0 0 0 0 10.2729 9.1316 -0.7170 H 0 0 0 0 0 0 7.8679 8.6411 -0.4081 H 0 0 0 0 0 0 6.2018 6.7384 0.0371 H 0 0 0 0 0 0 6.3213 7.3271 1.6895 H 0 0 0 0 0 0 5.0852 2.3312 -0.1171 H 0 0 0 0 0 0 6.4438 5.2190 1.4893 N 0 3 2 0 0 0 6.6596 4.5809 0.7254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 54 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03863036 > 13_S_25_12_15_14 > 54_R_15_24_16_55 > 21.39 > 5.27744e-05 > 1 > 13_S_25_12_15_14 > 54_R_15_24_16_55 > 13_S_25_12_15_14 > 54_R_15_24_16_55 > ZINC03863036-2274 $$$$ ZINC03863041 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.4800 -3.8741 7.9984 C 0 0 0 0 0 0 -0.2758 -3.4655 7.1724 C 0 0 0 0 0 0 1.0372 -3.7977 7.5491 C 0 0 0 0 0 0 2.1281 -3.3920 6.7472 C 0 0 0 0 0 0 1.8646 -2.6455 5.5678 C 0 0 0 0 0 0 0.5168 -2.3233 5.2346 C 0 0 0 0 0 0 0.1507 -1.6075 4.1358 N 0 0 0 0 0 0 -0.8458 -2.0915 3.1800 C 0 0 0 0 0 0 -0.4300 -1.8116 1.7155 C 0 0 0 0 0 0 0.9624 0.0824 2.4796 C 0 0 0 0 0 0 0.5377 -0.2081 3.9373 C 0 0 0 0 0 0 0.3299 -0.1179 0.0793 C 0 0 0 0 0 0 0.3374 1.3724 -0.1938 C 0 0 0 0 0 0 -0.8801 2.0603 -0.3939 C 0 0 0 0 0 0 -0.8753 3.4496 -0.6226 C 0 0 0 0 0 0 0.3422 4.1548 -0.6565 C 0 0 0 0 0 0 1.5579 3.4711 -0.4699 C 0 0 0 0 0 0 1.5581 2.0819 -0.2415 C 0 0 0 0 0 0 2.9543 -2.2450 4.6863 C 0 0 0 0 0 0 3.7983 -1.9154 3.9725 N 0 0 0 0 0 0 3.5494 -3.7705 7.1619 C 0 0 0 0 0 0 3.5747 -4.4911 8.3820 O 0 0 0 0 0 0 4.8862 -4.8535 8.7901 C 0 0 0 0 0 0 -2.0190 -2.9979 8.3612 H 0 0 0 0 0 0 -2.1676 -4.4844 7.4115 H 0 0 0 0 0 0 -1.1817 -4.4605 8.8693 H 0 0 0 0 0 0 1.2135 -4.3683 8.4556 H 0 0 0 0 0 0 -1.8032 -1.6152 3.3995 H 0 0 0 0 0 0 -1.0009 -3.1644 3.3158 H 0 0 0 0 0 0 -1.2475 -2.0889 1.0464 H 0 0 0 0 0 0 0.4149 -2.4510 1.4492 H 0 0 0 0 0 0 1.9205 -0.3985 2.2706 H 0 0 0 0 0 0 1.1306 1.1558 2.3732 H 0 0 0 0 0 0 -0.3104 0.4232 4.2095 H 0 0 0 0 0 0 1.3411 0.0738 4.6207 H 0 0 0 0 0 0 -0.3858 -0.5786 -0.6051 H 0 0 0 0 0 0 1.3039 -0.5537 -0.1543 H 0 0 0 0 0 0 -1.8286 1.5416 -0.3945 H 0 0 0 0 0 0 -1.8035 3.9808 -0.7879 H 0 0 0 0 0 0 0.3449 5.2207 -0.8436 H 0 0 0 0 0 0 2.4907 4.0177 -0.5167 H 0 0 0 0 0 0 2.5069 1.5781 -0.1168 H 0 0 0 0 0 0 4.0025 -4.3765 6.3749 H 0 0 0 0 0 0 4.1457 -2.8621 7.2671 H 0 0 0 0 0 0 5.5110 -3.9735 8.9495 H 0 0 0 0 0 0 4.8395 -5.4032 9.7308 H 0 0 0 0 0 0 5.3695 -5.4961 8.0527 H 0 0 0 0 0 0 -0.4816 -2.7536 6.0418 N 0 3 0 0 0 0 -1.4537 -2.5219 5.8255 H 0 0 0 0 0 0 -0.0511 -0.3886 1.4918 N 0 3 0 0 0 0 -0.8798 0.1766 1.6290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 48 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 50 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 3 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03863041 > 110.854 > 0.000134408 > 1 > ZINC03863041-2275 $$$$ ZINC03863042 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.4113 1.5951 -0.2183 C 0 0 0 0 0 0 0.2553 0.0844 -0.2522 C 0 0 0 0 0 0 0.3208 -0.5864 -1.4920 C 0 0 0 0 0 0 0.1851 -1.9861 -1.5541 C 0 0 0 0 0 0 -0.0137 -2.7281 -0.3754 C 0 0 0 0 0 0 -0.0795 -2.0693 0.8664 C 0 0 0 0 0 0 0.0477 -0.6645 0.9337 C 0 0 0 0 0 0 -0.0172 -0.0110 2.2557 C 0 0 0 0 0 0 -1.2144 0.2261 2.8468 C 0 0 0 0 0 0 -1.3647 0.8068 4.0850 O 0 0 0 0 0 0 -0.2619 1.1973 4.8059 C 0 0 0 0 0 0 1.0427 0.9929 4.3091 C 0 0 0 0 0 0 1.2205 0.3554 2.9817 C 0 0 0 0 0 0 2.3418 0.1483 2.5187 O 0 0 0 0 0 0 2.1597 1.3980 5.0717 C 0 0 0 0 0 0 1.9800 1.9994 6.3307 C 0 0 0 0 0 0 0.6804 2.2024 6.8312 C 0 0 0 0 0 0 -0.4452 1.8110 6.0682 C 0 0 0 0 0 0 -1.8471 2.0606 6.6102 C 0 0 0 0 0 0 -3.1570 2.0426 8.7042 C 0 0 0 0 0 0 -1.9984 -0.0079 7.9700 C 0 0 0 0 0 0 0.5072 2.7522 8.0715 O 0 0 0 0 0 0 -2.5607 -0.1074 2.2299 C 0 0 0 0 0 0 1.3497 1.8675 0.2658 H 0 0 0 0 0 0 0.4216 2.0149 -1.2247 H 0 0 0 0 0 0 -0.4118 2.0584 0.3256 H 0 0 0 0 0 0 0.4806 -0.0321 -2.4060 H 0 0 0 0 0 0 0.2400 -2.4915 -2.5080 H 0 0 0 0 0 0 -0.1102 -3.8033 -0.4255 H 0 0 0 0 0 0 -0.2254 -2.6492 1.7660 H 0 0 0 0 0 0 3.1611 1.2434 4.6906 H 0 0 0 0 0 0 2.8525 2.2913 6.8993 H 0 0 0 0 0 0 -1.9797 3.1430 6.6552 H 0 0 0 0 0 0 -2.6220 1.6817 5.9427 H 0 0 0 0 0 0 -4.1023 1.7944 8.2186 H 0 0 0 0 0 0 -3.1894 1.6594 9.7254 H 0 0 0 0 0 0 -3.0827 3.1296 8.7680 H 0 0 0 0 0 0 -1.0894 -0.4035 7.5140 H 0 0 0 0 0 0 -2.0392 -0.3919 8.9904 H 0 0 0 0 0 0 -2.8520 -0.4106 7.4223 H 0 0 0 0 0 0 1.3138 3.1258 8.4150 H 0 0 0 0 0 0 -2.6865 -1.1875 2.1490 H 0 0 0 0 0 0 -3.3807 0.2881 2.8290 H 0 0 0 0 0 0 -2.6385 0.3192 1.2289 H 0 0 0 0 0 0 -2.0070 1.4754 7.9630 N 0 3 0 0 0 0 -1.1611 1.7871 8.4376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 45 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 45 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 45 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03863042 > 32.9828 > 0.000111692 > 1 > ZINC03863042-2276 $$$$ ZINC03863044 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.3887 8.4124 4.8806 C 0 0 0 0 0 0 -1.9503 7.7531 5.9907 C 0 0 0 0 0 0 -3.1300 7.0006 5.8373 C 0 0 0 0 0 0 -3.7457 6.9061 4.5752 C 0 0 0 0 0 0 -3.1761 7.5483 3.4464 C 0 0 0 0 0 0 -1.9967 8.3100 3.6138 C 0 0 0 0 0 0 -3.7521 7.3881 2.2267 N 0 0 0 0 0 0 -5.0988 7.4177 2.0501 C 0 0 0 0 0 0 -5.6867 8.0753 0.9453 C 0 0 0 0 0 0 -7.0835 8.0528 0.7625 C 0 0 0 0 0 0 -7.9065 7.3743 1.6815 C 0 0 0 0 0 0 -7.3335 6.7294 2.7939 C 0 0 0 0 0 0 -5.9392 6.7602 2.9841 C 0 0 0 0 0 0 -5.2437 5.9778 4.4112 S 0 0 0 0 0 0 -2.9000 7.0448 1.0806 C 0 0 0 0 0 0 -2.2517 5.6609 1.2841 C 0 0 2 0 0 0 -1.5938 5.6863 2.1548 H 0 0 0 0 0 0 -1.4908 5.1307 0.0582 C 0 0 0 0 0 0 -1.3640 2.9263 -1.0917 C 0 0 0 0 0 0 -1.3822 1.4047 -0.8614 C 0 0 0 0 0 0 -0.1963 0.9579 0.0048 C 0 0 0 0 0 0 -0.1714 1.7524 1.3179 C 0 0 0 0 0 0 -0.1680 3.2675 1.0504 C 0 0 0 0 0 0 -3.2964 4.7419 1.5371 O 0 0 0 0 0 0 -0.4938 9.0061 5.0049 H 0 0 0 0 0 0 -1.4865 7.8367 6.9639 H 0 0 0 0 0 0 -3.5722 6.5078 6.6913 H 0 0 0 0 0 0 -1.5554 8.8395 2.7835 H 0 0 0 0 0 0 -5.0773 8.6141 0.2354 H 0 0 0 0 0 0 -7.5264 8.5620 -0.0819 H 0 0 0 0 0 0 -8.9786 7.3599 1.5421 H 0 0 0 0 0 0 -7.9652 6.2238 3.5099 H 0 0 0 0 0 0 -2.1369 7.8093 0.9302 H 0 0 0 0 0 0 -3.4804 7.0281 0.1571 H 0 0 0 0 0 0 -0.5349 5.6395 -0.0776 H 0 0 0 0 0 0 -2.0858 5.3431 -0.8320 H 0 0 0 0 0 0 -0.5024 3.2033 -1.7021 H 0 0 0 0 0 0 -2.2553 3.2089 -1.6550 H 0 0 0 0 0 0 -1.3586 0.8819 -1.8194 H 0 0 0 0 0 0 -2.3183 1.1119 -0.3819 H 0 0 0 0 0 0 -0.2641 -0.1116 0.2130 H 0 0 0 0 0 0 0.7392 1.1043 -0.5384 H 0 0 0 0 0 0 -1.0360 1.4835 1.9280 H 0 0 0 0 0 0 0.7077 1.4743 1.9022 H 0 0 0 0 0 0 0.7652 3.5571 0.5636 H 0 0 0 0 0 0 -0.2020 3.7958 2.0042 H 0 0 0 0 0 0 -3.9019 5.1964 2.1251 H 0 0 0 0 0 0 -1.3213 3.6637 0.1986 N 0 3 0 0 0 0 -2.1712 3.4325 0.7134 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 48 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863044 > 16_R_24_18_15_17 > 50.8507 > 9.32082e-05 > 1 > 16_R_24_18_15_17 > 16_R_24_18_15_17 > ZINC03863044-2277 $$$$ ZINC03863045 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.1830 4.0687 0.7149 C 0 0 0 0 0 0 -2.6285 4.3569 2.0972 C 0 0 0 0 0 0 -3.4576 4.9689 3.0596 C 0 0 0 0 0 0 -2.9564 5.2674 4.3397 C 0 0 0 0 0 0 -1.6207 4.9646 4.6609 C 0 0 0 0 0 0 -0.7826 4.3524 3.7066 C 0 0 0 0 0 0 -1.2924 4.0301 2.4275 C 0 0 0 0 0 0 -0.4851 3.4170 1.5056 O 0 0 0 0 0 0 -0.5768 2.0038 1.5387 C 0 0 0 0 0 0 0.3627 1.4800 0.4459 C 0 0 1 0 0 0 1.3337 1.9699 0.5430 H 0 0 0 0 0 0 0.5238 -0.0497 0.4657 C 0 0 0 0 0 0 0.6619 -1.8725 -1.2274 C 0 0 0 0 0 0 0.9376 -2.0952 -2.7202 C 0 0 0 0 0 0 2.3470 -1.6892 -3.1094 C 0 0 0 0 0 0 2.8936 -2.1560 -4.3225 C 0 0 0 0 0 0 4.1866 -1.7617 -4.7133 C 0 0 0 0 0 0 4.9366 -0.8967 -3.8956 C 0 0 0 0 0 0 4.3955 -0.4264 -2.6843 C 0 0 0 0 0 0 3.1004 -0.8183 -2.2835 C 0 0 0 0 0 0 2.5493 -0.3139 -0.9565 C 0 0 0 0 0 0 -0.1985 1.7967 -0.8146 O 0 0 0 0 0 0 0.6608 4.0552 4.0651 C 0 0 0 0 0 0 -3.5129 3.0327 0.6450 H 0 0 0 0 0 0 -4.0361 4.7120 0.4959 H 0 0 0 0 0 0 -2.4293 4.2503 -0.0510 H 0 0 0 0 0 0 -4.4811 5.2203 2.8205 H 0 0 0 0 0 0 -3.5943 5.7409 5.0728 H 0 0 0 0 0 0 -1.2432 5.2122 5.6429 H 0 0 0 0 0 0 -1.6020 1.6632 1.3821 H 0 0 0 0 0 0 -0.2574 1.6398 2.5167 H 0 0 0 0 0 0 1.1354 -0.3796 1.3074 H 0 0 0 0 0 0 -0.4640 -0.4914 0.6102 H 0 0 0 0 0 0 1.2023 -2.6084 -0.6287 H 0 0 0 0 0 0 -0.4016 -2.0291 -1.0401 H 0 0 0 0 0 0 0.2380 -1.5170 -3.3263 H 0 0 0 0 0 0 0.7755 -3.1439 -2.9763 H 0 0 0 0 0 0 2.3266 -2.8147 -4.9663 H 0 0 0 0 0 0 4.6039 -2.1208 -5.6442 H 0 0 0 0 0 0 5.9297 -0.5962 -4.2005 H 0 0 0 0 0 0 4.9904 0.2334 -2.0679 H 0 0 0 0 0 0 2.7954 0.7443 -0.8575 H 0 0 0 0 0 0 3.0664 -0.8423 -0.1536 H 0 0 0 0 0 0 -0.4716 2.7115 -0.7750 H 0 0 0 0 0 0 1.3165 4.2333 3.2126 H 0 0 0 0 0 0 0.9993 4.6953 4.8806 H 0 0 0 0 0 0 0.7678 3.0178 4.3798 H 0 0 0 0 0 0 1.0823 -0.5070 -0.8309 N 0 3 2 0 0 0 0.6506 0.1458 -1.4820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 48 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863045 > 10_R_22_9_12_11 > 48_R_12_21_13_49 > 22.308 > 5.38494e-05 > 1 > 10_R_22_9_12_11 > 48_R_12_21_13_49 > 10_R_22_9_12_11 > 48_R_12_21_13_49 > ZINC03863045-2278 $$$$ ZINC03863046 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8047 3.7418 -7.5008 C 0 0 0 0 0 0 0.7208 2.3229 -8.0298 C 0 0 0 0 0 0 1.4148 1.9816 -9.2086 C 0 0 0 0 0 0 1.3318 0.6763 -9.7265 C 0 0 0 0 0 0 0.5464 -0.2913 -9.0738 C 0 0 0 0 0 0 -0.1522 0.0388 -7.8944 C 0 0 0 0 0 0 -0.0497 1.3446 -7.3598 C 0 0 0 0 0 0 -0.7089 1.6688 -6.2032 O 0 0 0 0 0 0 0.0477 1.3963 -5.0364 C 0 0 0 0 0 0 -0.8438 1.7518 -3.8396 C 0 0 2 0 0 0 -1.2708 2.7413 -4.0104 H 0 0 0 0 0 0 -0.0725 1.7038 -2.5002 C 0 0 0 0 0 0 -1.7700 0.8984 -0.8247 C 0 0 0 0 0 0 -2.1151 1.1056 0.6570 C 0 0 0 0 0 0 -2.5303 2.5374 0.9592 C 0 0 0 0 0 0 -3.1534 2.8312 2.1895 C 0 0 0 0 0 0 -3.5116 4.1555 2.5027 C 0 0 0 0 0 0 -3.2459 5.1926 1.5898 C 0 0 0 0 0 0 -2.6236 4.9072 0.3599 C 0 0 0 0 0 0 -2.2629 3.5819 0.0370 C 0 0 0 0 0 0 -1.6133 3.2911 -1.3087 C 0 0 0 0 0 0 -1.8720 0.7893 -3.8026 O 0 0 0 0 0 0 -1.0144 -1.0131 -7.2223 C 0 0 0 0 0 0 1.5591 3.8108 -6.7180 H 0 0 0 0 0 0 1.0736 4.4384 -8.2956 H 0 0 0 0 0 0 -0.1548 4.0610 -7.0936 H 0 0 0 0 0 0 2.0097 2.7199 -9.7274 H 0 0 0 0 0 0 1.8618 0.4199 -10.6330 H 0 0 0 0 0 0 0.4789 -1.2864 -9.4901 H 0 0 0 0 0 0 0.9461 2.0158 -5.0363 H 0 0 0 0 0 0 0.3716 0.3544 -4.9979 H 0 0 0 0 0 0 0.7399 2.4312 -2.5419 H 0 0 0 0 0 0 0.4106 0.7319 -2.3824 H 0 0 0 0 0 0 -2.6918 0.8878 -1.4089 H 0 0 0 0 0 0 -1.2989 -0.0762 -0.9610 H 0 0 0 0 0 0 -2.9166 0.4244 0.9495 H 0 0 0 0 0 0 -1.2577 0.8597 1.2856 H 0 0 0 0 0 0 -3.3593 2.0466 2.9051 H 0 0 0 0 0 0 -3.9910 4.3777 3.4463 H 0 0 0 0 0 0 -3.5255 6.2083 1.8349 H 0 0 0 0 0 0 -2.4370 5.7175 -0.3314 H 0 0 0 0 0 0 -0.9267 4.1012 -1.5603 H 0 0 0 0 0 0 -2.4000 3.2793 -2.0651 H 0 0 0 0 0 0 -2.2049 0.7014 -4.6923 H 0 0 0 0 0 0 -1.9354 -0.5729 -6.8407 H 0 0 0 0 0 0 -1.2922 -1.7978 -7.9270 H 0 0 0 0 0 0 -0.4768 -1.4754 -6.3950 H 0 0 0 0 0 0 -0.8859 1.9993 -1.2847 N 0 3 2 0 0 0 -0.2151 2.1023 -0.5373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 48 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863046 > 10_S_22_9_12_11 > 48_R_12_21_13_49 > 27.9906 > 0.000112954 > 1 > 10_S_22_9_12_11 > 48_R_12_21_13_49 > 10_S_22_9_12_11 > 48_R_12_21_13_49 > ZINC03863046-2279 $$$$ ZINC03863051 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.3308 -1.2372 -6.4171 C 0 0 0 0 0 0 3.2191 -0.5427 -5.8702 O 0 0 0 0 0 0 3.4355 0.2946 -4.7988 C 0 0 0 0 0 0 2.3192 0.9978 -4.3063 C 0 0 0 0 0 0 2.4426 1.8772 -3.2141 C 0 0 0 0 0 0 3.6937 2.0638 -2.5903 C 0 0 0 0 0 0 4.8175 1.3623 -3.0783 C 0 0 0 0 0 0 4.6922 0.4852 -4.1736 C 0 0 0 0 0 0 3.8261 3.0044 -1.4016 C 0 0 1 0 0 0 2.9833 3.6976 -1.4304 H 0 0 0 0 0 0 3.8363 2.2523 -0.0456 C 0 0 1 0 0 0 4.7349 1.6344 -0.0631 H 0 0 0 0 0 0 3.9359 3.2056 1.1678 C 0 0 0 0 0 0 3.3462 3.2929 3.5748 C 0 0 0 0 0 0 3.1439 2.4473 4.8446 C 0 0 0 0 0 0 4.4419 1.7360 5.2502 C 0 0 0 0 0 0 4.9895 0.9196 4.0715 C 0 0 0 0 0 0 5.1571 1.7970 2.8187 C 0 0 0 0 0 0 2.6519 1.3039 0.1243 C 0 0 0 0 0 0 1.3344 1.8073 0.2280 C 0 0 0 0 0 0 0.2536 0.9275 0.4257 C 0 0 0 0 0 0 0.4803 -0.4581 0.5191 C 0 0 0 0 0 0 1.7879 -0.9658 0.4081 C 0 0 0 0 0 0 2.8711 -0.0889 0.2110 C 0 0 0 0 0 0 5.0062 3.7736 -1.4791 O 0 0 0 0 0 0 5.0920 -0.5468 -6.7831 H 0 0 0 0 0 0 4.7764 -1.9142 -5.6872 H 0 0 0 0 0 0 3.9982 -1.8385 -7.2632 H 0 0 0 0 0 0 1.3567 0.8566 -4.7770 H 0 0 0 0 0 0 1.5650 2.3967 -2.8582 H 0 0 0 0 0 0 5.7853 1.4930 -2.6157 H 0 0 0 0 0 0 5.5754 -0.0315 -4.5176 H 0 0 0 0 0 0 4.8448 3.8085 1.1228 H 0 0 0 0 0 0 3.1070 3.9126 1.1128 H 0 0 0 0 0 0 4.0303 4.1193 3.7787 H 0 0 0 0 0 0 2.3906 3.7379 3.2914 H 0 0 0 0 0 0 2.3551 1.7103 4.6819 H 0 0 0 0 0 0 2.7989 3.0812 5.6637 H 0 0 0 0 0 0 4.2636 1.0860 6.1090 H 0 0 0 0 0 0 5.1839 2.4693 5.5722 H 0 0 0 0 0 0 4.3193 0.0849 3.8570 H 0 0 0 0 0 0 5.9476 0.4737 4.3452 H 0 0 0 0 0 0 5.5096 1.1713 1.9984 H 0 0 0 0 0 0 5.9300 2.5489 2.9907 H 0 0 0 0 0 0 1.1309 2.8655 0.1432 H 0 0 0 0 0 0 -0.7560 1.3100 0.4923 H 0 0 0 0 0 0 -0.3520 -1.1349 0.6577 H 0 0 0 0 0 0 1.9552 -2.0332 0.4589 H 0 0 0 0 0 0 3.8644 -0.5043 0.1086 H 0 0 0 0 0 0 5.0582 4.1343 -2.3566 H 0 0 0 0 0 0 3.8760 2.4652 2.4578 N 0 3 0 0 0 0 3.1951 1.7298 2.3033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03863051 > 9_R_25_6_11_10 > 11_R_9_13_19_12 > 49.588 > 5.962e-05 > 1 > 9_R_25_6_11_10 > 11_R_9_13_19_12 > 9_R_25_6_11_10 > 11_R_9_13_19_12 > ZINC03863051-2280 $$$$ ZINC03863052 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.4560 -0.5523 4.9885 C 0 0 0 0 0 0 2.0414 -0.4915 5.1019 O 0 0 0 0 0 0 1.3538 0.3348 4.2418 C 0 0 0 0 0 0 -0.0446 0.3909 4.3966 C 0 0 0 0 0 0 -0.8329 1.2045 3.5607 C 0 0 0 0 0 0 -0.2299 1.9803 2.5492 C 0 0 0 0 0 0 1.1730 1.9323 2.3914 C 0 0 0 0 0 0 1.9595 1.1161 3.2275 C 0 0 0 0 0 0 -1.0980 2.8465 1.6465 C 0 0 2 0 0 0 -1.9602 3.1703 2.2328 H 0 0 0 0 0 0 -1.6120 2.0931 0.3852 C 0 0 1 0 0 0 -2.3196 1.3618 0.7774 H 0 0 0 0 0 0 -2.3806 2.9999 -0.6063 C 0 0 0 0 0 0 -2.9230 3.1574 -3.0222 C 0 0 0 0 0 0 -3.1497 2.3425 -4.3078 C 0 0 0 0 0 0 -4.3530 1.4008 -4.1638 C 0 0 0 0 0 0 -4.1872 0.5165 -2.9204 C 0 0 0 0 0 0 -3.9445 1.3677 -1.6620 C 0 0 0 0 0 0 -0.5395 1.2835 -0.3457 C 0 0 0 0 0 0 0.4969 1.9356 -1.0525 C 0 0 0 0 0 0 1.4517 1.1863 -1.7651 C 0 0 0 0 0 0 1.3786 -0.2189 -1.7767 C 0 0 0 0 0 0 0.3548 -0.8753 -1.0686 C 0 0 0 0 0 0 -0.6014 -0.1282 -0.3551 C 0 0 0 0 0 0 -0.4384 4.0337 1.2577 O 0 0 0 0 0 0 3.8482 -1.2356 5.7417 H 0 0 0 0 0 0 3.7619 -0.9287 4.0115 H 0 0 0 0 0 0 3.9125 0.4235 5.1599 H 0 0 0 0 0 0 -0.5128 -0.2003 5.1708 H 0 0 0 0 0 0 -1.9025 1.2251 3.7090 H 0 0 0 0 0 0 1.6568 2.5089 1.6160 H 0 0 0 0 0 0 3.0271 1.1032 3.0680 H 0 0 0 0 0 0 -3.2497 3.4552 -0.1290 H 0 0 0 0 0 0 -1.7301 3.8275 -0.8934 H 0 0 0 0 0 0 -3.7556 3.8449 -2.8608 H 0 0 0 0 0 0 -2.0285 3.7705 -3.1480 H 0 0 0 0 0 0 -2.2552 1.7637 -4.5461 H 0 0 0 0 0 0 -3.3063 3.0154 -5.1530 H 0 0 0 0 0 0 -4.4556 0.7809 -5.0566 H 0 0 0 0 0 0 -5.2742 1.9816 -4.0885 H 0 0 0 0 0 0 -3.3571 -0.1771 -3.0686 H 0 0 0 0 0 0 -5.0764 -0.1025 -2.7867 H 0 0 0 0 0 0 -3.7918 0.7001 -0.8137 H 0 0 0 0 0 0 -4.8322 1.9623 -1.4370 H 0 0 0 0 0 0 0.5835 3.0137 -1.0367 H 0 0 0 0 0 0 2.2526 1.6867 -2.2922 H 0 0 0 0 0 0 2.1198 -0.7950 -2.3136 H 0 0 0 0 0 0 0.3148 -1.9561 -1.0624 H 0 0 0 0 0 0 -1.3669 -0.6572 0.1957 H 0 0 0 0 0 0 -0.0353 4.4051 2.0336 H 0 0 0 0 0 0 -2.7702 2.2650 -1.8412 N 0 3 0 0 0 0 -1.9723 1.6710 -2.0418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03863052 > 9_S_25_6_11_10 > 11_R_9_13_19_12 > 49.711 > 0.00012337 > 1 > 9_S_25_6_11_10 > 11_R_9_13_19_12 > 9_S_25_6_11_10 > 11_R_9_13_19_12 > ZINC03863052-2281 $$$$ ZINC03863053 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.7721 2.5778 -6.6128 C 0 0 0 0 0 0 -0.5789 2.0541 -6.0479 O 0 0 0 0 0 0 -0.0773 2.6511 -4.9131 C 0 0 0 0 0 0 1.1279 2.1323 -4.4019 C 0 0 0 0 0 0 1.7176 2.6778 -3.2459 C 0 0 0 0 0 0 1.1026 3.7558 -2.5761 C 0 0 0 0 0 0 -0.1059 4.2815 -3.0825 C 0 0 0 0 0 0 -0.6924 3.7360 -4.2414 C 0 0 0 0 0 0 1.7321 4.3383 -1.3192 C 0 0 2 0 0 0 2.7897 4.0679 -1.3208 H 0 0 0 0 0 0 1.0627 3.8165 -0.0214 C 0 0 2 0 0 0 0.0347 4.1792 -0.0590 H 0 0 0 0 0 0 1.7207 4.3783 1.2601 C 0 0 0 0 0 0 -0.2054 4.4280 2.8376 C 0 0 0 0 0 0 -0.8664 3.6959 4.0184 C 0 0 0 0 0 0 0.0650 3.6577 5.2377 C 0 0 0 0 0 0 1.4221 3.0553 4.8491 C 0 0 0 0 0 0 2.0376 3.7979 3.6500 C 0 0 0 0 0 0 0.9908 2.2929 0.0467 C 0 0 0 0 0 0 -0.2647 1.6455 0.0384 C 0 0 0 0 0 0 -0.3399 0.2438 0.1417 C 0 0 0 0 0 0 0.8368 -0.5196 0.2533 C 0 0 0 0 0 0 2.0913 0.1179 0.2542 C 0 0 0 0 0 0 2.1702 1.5194 0.1505 C 0 0 0 0 0 0 1.6582 5.7470 -1.3083 O 0 0 0 0 0 0 -1.6501 3.6212 -6.9069 H 0 0 0 0 0 0 -2.0245 2.0110 -7.5090 H 0 0 0 0 0 0 -2.6116 2.4918 -5.9218 H 0 0 0 0 0 0 1.6026 1.3036 -4.9078 H 0 0 0 0 0 0 2.6395 2.2522 -2.8776 H 0 0 0 0 0 0 -0.5918 5.1087 -2.5853 H 0 0 0 0 0 0 -1.6159 4.1669 -4.5975 H 0 0 0 0 0 0 2.7824 4.1289 1.2337 H 0 0 0 0 0 0 1.6716 5.4685 1.2838 H 0 0 0 0 0 0 -0.0634 5.4821 3.0846 H 0 0 0 0 0 0 -0.8832 4.3978 1.9840 H 0 0 0 0 0 0 -1.1340 2.6787 3.7258 H 0 0 0 0 0 0 -1.8032 4.1887 4.2853 H 0 0 0 0 0 0 -0.3897 3.0761 6.0419 H 0 0 0 0 0 0 0.2040 4.6661 5.6321 H 0 0 0 0 0 0 1.3011 1.9966 4.6119 H 0 0 0 0 0 0 2.1020 3.0966 5.7023 H 0 0 0 0 0 0 2.9727 3.3072 3.3734 H 0 0 0 0 0 0 2.2908 4.8221 3.9319 H 0 0 0 0 0 0 -1.1818 2.2091 -0.0666 H 0 0 0 0 0 0 -1.3010 -0.2519 0.1197 H 0 0 0 0 0 0 0.7772 -1.5976 0.3196 H 0 0 0 0 0 0 2.9930 -0.4758 0.3207 H 0 0 0 0 0 0 3.1467 1.9828 0.1369 H 0 0 0 0 0 0 1.9552 6.0580 -2.1556 H 0 0 0 0 0 0 1.1050 3.8111 2.4909 N 0 3 0 0 0 0 0.9212 2.8398 2.2650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03863053 > 9_S_25_6_11_10 > 11_S_9_13_19_12 > 49.5879 > 8.62062e-05 > 1 > 9_S_25_6_11_10 > 11_S_9_13_19_12 > 9_S_25_6_11_10 > 11_S_9_13_19_12 > ZINC03863053-2282 $$$$ ZINC03863054 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.2453 4.7725 0.8039 C 0 0 0 0 0 0 -3.9371 5.4806 0.4423 C 0 0 0 0 0 0 -2.8991 4.5202 0.3478 O 0 0 0 0 0 0 -1.6551 4.9135 0.0435 C 0 0 0 0 0 0 -1.3173 6.0755 -0.1904 O 0 0 0 0 0 0 -0.6940 3.8062 -0.0097 C 0 0 0 0 0 0 0.6874 3.8273 -0.1349 C 0 0 0 0 0 0 1.0997 2.4494 -0.1208 C 0 0 0 0 0 0 2.3250 1.7430 -0.1870 C 0 0 0 0 0 0 2.3433 0.3306 -0.1621 C 0 0 0 0 0 0 1.1420 -0.4034 -0.0693 C 0 0 0 0 0 0 -0.0886 0.2761 0.0049 C 0 0 0 0 0 0 -0.0838 1.6777 -0.0185 C 0 0 0 0 0 0 -1.1684 2.5183 0.0441 O 0 0 0 0 0 0 1.5944 5.0254 -0.2181 C 0 0 0 0 0 0 0.8834 5.7640 -2.4781 C 0 0 0 0 0 0 3.1656 6.2646 -1.6590 C 0 0 0 0 0 0 3.9330 6.2298 -2.9945 C 0 0 0 0 0 0 5.1355 7.1492 -2.9562 C 0 0 0 0 0 0 4.9928 8.5158 -3.2799 C 0 0 0 0 0 0 6.1087 9.3732 -3.2310 C 0 0 0 0 0 0 7.3697 8.8693 -2.8599 C 0 0 0 0 0 0 7.5161 7.5064 -2.5394 C 0 0 0 0 0 0 6.4020 6.6465 -2.5872 C 0 0 0 0 0 0 -6.0647 5.4871 0.8844 H 0 0 0 0 0 0 -5.5181 4.0371 0.0465 H 0 0 0 0 0 0 -5.1613 4.2541 1.7596 H 0 0 0 0 0 0 -3.6892 6.2224 1.2030 H 0 0 0 0 0 0 -4.0451 6.0067 -0.5074 H 0 0 0 0 0 0 3.2666 2.2663 -0.2388 H 0 0 0 0 0 0 3.2850 -0.2028 -0.2052 H 0 0 0 0 0 0 1.1662 -1.4858 -0.0464 H 0 0 0 0 0 0 -1.0204 -0.2654 0.0849 H 0 0 0 0 0 0 1.1487 5.9107 0.2377 H 0 0 0 0 0 0 2.4794 4.8166 0.3858 H 0 0 0 0 0 0 0.4638 6.7088 -2.1283 H 0 0 0 0 0 0 1.1907 5.8989 -3.5146 H 0 0 0 0 0 0 0.0814 5.0258 -2.4934 H 0 0 0 0 0 0 2.8261 7.2793 -1.4405 H 0 0 0 0 0 0 3.8759 6.0087 -0.8704 H 0 0 0 0 0 0 4.2713 5.2174 -3.2216 H 0 0 0 0 0 0 3.3050 6.5401 -3.8299 H 0 0 0 0 0 0 4.0345 8.9208 -3.5725 H 0 0 0 0 0 0 6.0019 10.4193 -3.4825 H 0 0 0 0 0 0 8.2266 9.5278 -2.8265 H 0 0 0 0 0 0 8.4877 7.1223 -2.2612 H 0 0 0 0 0 0 6.5370 5.6025 -2.3431 H 0 0 0 0 0 0 2.0123 5.3241 -1.6159 N 0 3 1 0 0 0 2.3441 4.4465 -1.9916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 48 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863054 > 48_S_15_17_16_49 > 28.862 > 8.48595e-05 > 1 > 48_S_15_17_16_49 > 48_S_15_17_16_49 > ZINC03863054-2283 $$$$ ZINC03863058 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.9130 2.3996 8.4177 C 0 0 0 0 0 0 0.9367 3.6340 7.7410 C 0 0 0 0 0 0 0.1221 3.8339 6.6096 C 0 0 0 0 0 0 -0.7198 2.7981 6.1517 C 0 0 0 0 0 0 -0.7421 1.5624 6.8329 C 0 0 0 0 0 0 0.0732 1.3646 7.9641 C 0 0 0 0 0 0 -1.5866 3.0075 4.9278 C 0 0 0 0 0 0 -0.8426 2.6060 3.6451 C 0 0 0 0 0 0 -1.6929 2.8021 2.3770 C 0 0 0 0 0 0 -0.7057 1.0571 0.8988 C 0 0 0 0 0 0 0.1930 0.8316 -0.3309 C 0 0 0 0 0 0 -0.3608 1.5167 -1.5103 N 0 0 0 0 0 0 -0.6892 2.9384 -1.3175 C 0 0 0 0 0 0 -1.5722 3.1249 -0.0702 C 0 0 0 0 0 0 -1.1570 0.6018 -2.7512 S 0 0 0 0 0 0 -1.3336 1.5096 -3.8911 O 0 0 0 0 0 0 -0.4185 -0.6604 -2.8784 O 0 0 0 0 0 0 -2.7648 0.2551 -2.0409 C 0 0 0 0 0 0 -2.9513 -0.9116 -1.2731 C 0 0 0 0 0 0 -4.2068 -1.1646 -0.6848 C 0 0 0 0 0 0 -5.2678 -0.2551 -0.8718 C 0 0 0 0 0 0 -5.0808 0.9033 -1.6534 C 0 0 0 0 0 0 -3.8264 1.1593 -2.2430 C 0 0 0 0 0 0 1.5352 2.2485 9.2888 H 0 0 0 0 0 0 1.5779 4.4287 8.0955 H 0 0 0 0 0 0 0.1477 4.7885 6.1042 H 0 0 0 0 0 0 -1.3849 0.7603 6.5002 H 0 0 0 0 0 0 0.0527 0.4202 8.4896 H 0 0 0 0 0 0 -1.8918 4.0545 4.8869 H 0 0 0 0 0 0 -2.5032 2.4258 5.0402 H 0 0 0 0 0 0 -0.5332 1.5655 3.7477 H 0 0 0 0 0 0 0.0735 3.1951 3.5751 H 0 0 0 0 0 0 -2.0285 3.8410 2.3586 H 0 0 0 0 0 0 -2.5971 2.1913 2.4222 H 0 0 0 0 0 0 -1.6593 0.5418 0.7746 H 0 0 0 0 0 0 -0.2222 0.6019 1.7634 H 0 0 0 0 0 0 0.3059 -0.2359 -0.5310 H 0 0 0 0 0 0 1.2018 1.2062 -0.1491 H 0 0 0 0 0 0 0.2399 3.5033 -1.2249 H 0 0 0 0 0 0 -1.1897 3.3355 -2.2030 H 0 0 0 0 0 0 -1.7254 4.1934 0.0926 H 0 0 0 0 0 0 -2.5609 2.6926 -0.2322 H 0 0 0 0 0 0 -2.1373 -1.6130 -1.1539 H 0 0 0 0 0 0 -4.3645 -2.0661 -0.1082 H 0 0 0 0 0 0 -6.2366 -0.4604 -0.4359 H 0 0 0 0 0 0 -5.9066 1.5824 -1.8173 H 0 0 0 0 0 0 -3.6783 2.0333 -2.8618 H 0 0 0 0 0 0 -0.9397 2.5098 1.1276 N 0 3 0 0 0 0 -0.0307 2.9432 1.2167 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863058 > 21.1479 > 5.97466e-05 > 1 > ZINC03863058-2284 $$$$ ZINC03863062 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -8.1366 10.1049 -0.9981 C 0 0 0 0 0 0 -6.8380 10.1113 -1.5375 C 0 0 0 0 0 0 -5.9203 9.1040 -1.1821 C 0 0 0 0 0 0 -6.2917 8.0618 -0.2970 C 0 0 0 0 0 0 -7.5946 8.0894 0.2619 C 0 0 0 0 0 0 -8.5124 9.0971 -0.0924 C 0 0 0 0 0 0 -5.2846 6.9778 0.1184 C 0 0 1 0 0 0 -5.9155 5.6422 0.1916 C 0 0 0 0 0 0 -6.2757 4.4776 0.1239 C 0 0 0 0 0 0 -6.5341 3.0439 -0.0869 C 0 0 0 0 0 0 -6.3880 1.4933 -2.0148 C 0 0 0 0 0 0 -6.0640 1.5166 -3.5186 C 0 0 0 0 0 0 -4.7710 0.7897 -3.9271 C 0 0 0 0 0 0 -3.5634 0.9635 -2.9905 C 0 0 0 0 0 0 -3.4537 2.3381 -2.3129 C 0 0 0 0 0 0 -4.3065 2.4555 -1.0356 C 0 0 0 0 0 0 -4.1306 6.8105 -0.8854 C 0 0 0 0 0 0 -2.7755 6.9568 -0.5124 C 0 0 0 0 0 0 -1.7746 6.7086 -1.4688 C 0 0 0 0 0 0 -2.1528 6.3180 -2.7629 C 0 0 0 0 0 0 -3.4397 6.1584 -3.1287 N 0 0 0 0 0 0 -4.3933 6.4536 -2.2279 C 0 0 0 0 0 0 -4.8134 7.2955 1.4027 O 0 0 0 0 0 0 -8.8382 10.8825 -1.2669 H 0 0 0 0 0 0 -6.5421 10.8977 -2.2180 H 0 0 0 0 0 0 -4.9229 9.1554 -1.5950 H 0 0 0 0 0 0 -7.9032 7.3430 0.9796 H 0 0 0 0 0 0 -9.5040 9.1058 0.3383 H 0 0 0 0 0 0 -7.6118 2.9373 -0.2194 H 0 0 0 0 0 0 -6.2413 2.4714 0.7952 H 0 0 0 0 0 0 -7.4737 1.5657 -1.9309 H 0 0 0 0 0 0 -6.1172 0.5403 -1.5560 H 0 0 0 0 0 0 -6.0418 2.5448 -3.8842 H 0 0 0 0 0 0 -6.8848 1.0457 -4.0634 H 0 0 0 0 0 0 -4.9709 -0.2783 -4.0330 H 0 0 0 0 0 0 -4.4960 1.1255 -4.9291 H 0 0 0 0 0 0 -3.5661 0.1785 -2.2323 H 0 0 0 0 0 0 -2.6589 0.7823 -3.5749 H 0 0 0 0 0 0 -3.6587 3.1473 -3.0165 H 0 0 0 0 0 0 -2.4104 2.4736 -2.0209 H 0 0 0 0 0 0 -3.9210 3.3108 -0.4780 H 0 0 0 0 0 0 -4.1495 1.5900 -0.3891 H 0 0 0 0 0 0 -2.4932 7.2394 0.4915 H 0 0 0 0 0 0 -0.7295 6.8180 -1.2147 H 0 0 0 0 0 0 -1.4066 6.1083 -3.5151 H 0 0 0 0 0 0 -5.4093 6.3267 -2.5725 H 0 0 0 0 0 0 -5.1529 8.1540 1.6214 H 0 0 0 0 0 0 -5.7640 2.6423 -1.3018 N 0 3 0 0 0 0 -5.8382 3.4234 -1.9389 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 23 1 0 0 0 8 9 3 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863062 > 7_S_23_17_4_8 > 17.6398 > 9.51738e-05 > 1 > 7_S_23_17_4_8 > 7_S_23_17_4_8 > ZINC03863062-2285 $$$$ ZINC03863063 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.9710 0.2221 8.6679 C 0 0 0 0 0 0 -6.5846 0.9366 7.6238 C 0 0 0 0 0 0 -5.7994 1.5061 6.6028 C 0 0 0 0 0 0 -4.3895 1.3563 6.5982 C 0 0 0 0 0 0 -3.7865 0.6614 7.6760 C 0 0 0 0 0 0 -4.5713 0.0907 8.6966 C 0 0 0 0 0 0 -3.5409 2.0096 5.4954 C 0 0 2 0 0 0 -4.1359 1.7978 4.1577 C 0 0 0 0 0 0 -4.4672 1.5702 3.0047 C 0 0 0 0 0 0 -4.7061 1.2525 1.5869 C 0 0 0 0 0 0 -4.0731 -0.5223 -0.0223 C 0 0 0 0 0 0 -3.7982 0.1296 -1.3915 C 0 0 0 0 0 0 -2.4253 -0.2572 -1.9652 C 0 0 0 0 0 0 -1.2320 0.3499 -1.2155 C 0 0 0 0 0 0 -1.2285 0.0848 0.3002 C 0 0 0 0 0 0 -2.2847 0.9136 1.0578 C 0 0 0 0 0 0 -2.1193 1.4290 5.4019 C 0 0 0 0 0 0 -0.9638 2.2271 5.5597 C 0 0 0 0 0 0 0.3015 1.6365 5.3923 C 0 0 0 0 0 0 0.3773 0.2730 5.0677 C 0 0 0 0 0 0 -0.7150 -0.4974 4.8987 N 0 0 0 0 0 0 -1.9200 0.0594 5.1129 C 0 0 0 0 0 0 -3.5205 3.3939 5.7329 O 0 0 0 0 0 0 -6.5716 -0.2111 9.4558 H 0 0 0 0 0 0 -7.6591 1.0557 7.6146 H 0 0 0 0 0 0 -6.2956 2.0713 5.8271 H 0 0 0 0 0 0 -2.7127 0.5631 7.7466 H 0 0 0 0 0 0 -4.0976 -0.4408 9.5105 H 0 0 0 0 0 0 -4.7010 2.1677 0.9922 H 0 0 0 0 0 0 -5.7048 0.8172 1.5257 H 0 0 0 0 0 0 -5.1369 -0.7524 0.0591 H 0 0 0 0 0 0 -3.5843 -1.4969 0.0262 H 0 0 0 0 0 0 -4.5514 -0.2330 -2.0938 H 0 0 0 0 0 0 -3.9270 1.2126 -1.3638 H 0 0 0 0 0 0 -2.3271 -1.3440 -1.9929 H 0 0 0 0 0 0 -2.3743 0.0614 -3.0083 H 0 0 0 0 0 0 -0.3155 -0.0580 -1.6466 H 0 0 0 0 0 0 -1.1840 1.4235 -1.4061 H 0 0 0 0 0 0 -1.2981 -0.9804 0.5252 H 0 0 0 0 0 0 -0.2470 0.3872 0.6712 H 0 0 0 0 0 0 -1.9135 1.0746 2.0718 H 0 0 0 0 0 0 -2.3521 1.9072 0.6105 H 0 0 0 0 0 0 -1.0318 3.2799 5.7931 H 0 0 0 0 0 0 1.2033 2.2203 5.5125 H 0 0 0 0 0 0 1.3344 -0.2060 4.9219 H 0 0 0 0 0 0 -2.7642 -0.6020 4.9830 H 0 0 0 0 0 0 -3.8993 3.5363 6.5909 H 0 0 0 0 0 0 -3.6459 0.2940 1.1508 N 0 3 0 0 0 0 -3.5782 -0.3824 1.8998 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 23 1 0 0 0 8 9 3 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863063 > 7_R_23_17_4_8 > 18.2568 > 0.000155262 > 1 > 7_R_23_17_4_8 > 7_R_23_17_4_8 > ZINC03863063-2286 $$$$ ZINC03863129 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.6830 -1.2124 -7.8857 C 0 0 0 0 0 0 2.1896 -1.0089 -6.5816 C 0 0 0 0 0 0 1.4642 0.1589 -6.2526 C 0 0 0 0 0 0 1.2451 1.1205 -7.2653 C 0 0 0 0 0 0 1.7370 0.9233 -8.5710 C 0 0 0 0 0 0 2.4581 -0.2453 -8.8850 C 0 0 0 0 0 0 2.9672 -0.4522 -10.2318 C 0 0 0 0 0 0 3.3722 -0.6168 -11.3023 N 0 0 0 0 0 0 0.9485 0.3693 -4.8864 C 0 0 0 0 0 0 -0.3445 0.8931 -4.6722 C 0 0 0 0 0 0 -0.8369 1.0947 -3.3687 C 0 0 0 0 0 0 -0.0508 0.7798 -2.2443 C 0 0 0 0 0 0 1.2478 0.2538 -2.4506 C 0 0 0 0 0 0 1.7348 0.0530 -3.7571 C 0 0 0 0 0 0 -0.6107 1.0104 -1.0068 O 0 0 0 0 0 0 0.1523 0.6970 0.1468 C 0 0 0 0 0 0 -0.7253 1.0559 1.3542 C 0 0 1 0 0 0 -1.7269 0.6484 1.2033 H 0 0 0 0 0 0 -0.1458 0.5724 2.6951 C 0 0 0 0 0 0 0.0717 1.5271 4.9821 C 0 0 0 0 0 0 -0.6111 2.4363 6.0193 C 0 0 0 0 0 0 -1.9722 1.8697 6.4464 C 0 0 0 0 0 0 -2.8507 1.6178 5.2132 C 0 0 0 0 0 0 -2.1309 0.7189 4.1927 C 0 0 0 0 0 0 -0.8036 2.4670 1.4487 O 0 0 0 0 0 0 3.2328 -2.1139 -8.1182 H 0 0 0 0 0 0 2.3638 -1.7666 -5.8316 H 0 0 0 0 0 0 0.7018 2.0272 -7.0416 H 0 0 0 0 0 0 1.5608 1.6723 -9.3306 H 0 0 0 0 0 0 -0.9743 1.1357 -5.5160 H 0 0 0 0 0 0 -1.8317 1.4939 -3.2351 H 0 0 0 0 0 0 1.8979 -0.0039 -1.6295 H 0 0 0 0 0 0 2.7321 -0.3400 -3.8929 H 0 0 0 0 0 0 0.3779 -0.3710 0.1553 H 0 0 0 0 0 0 1.0949 1.2478 0.1669 H 0 0 0 0 0 0 -0.2331 -0.5100 2.8057 H 0 0 0 0 0 0 0.9222 0.7989 2.7051 H 0 0 0 0 0 0 0.3390 0.5723 5.4389 H 0 0 0 0 0 0 1.0037 1.9960 4.6609 H 0 0 0 0 0 0 -0.7428 3.4388 5.6076 H 0 0 0 0 0 0 0.0318 2.5527 6.8940 H 0 0 0 0 0 0 -2.4704 2.5607 7.1291 H 0 0 0 0 0 0 -1.8323 0.9403 7.0016 H 0 0 0 0 0 0 -3.1178 2.5696 4.7499 H 0 0 0 0 0 0 -3.7921 1.1567 5.5181 H 0 0 0 0 0 0 -2.7652 0.6035 3.3128 H 0 0 0 0 0 0 -1.9905 -0.2795 4.6115 H 0 0 0 0 0 0 -0.9677 2.7995 0.5683 H 0 0 0 0 0 0 -0.8121 1.2917 3.8093 N 0 3 0 0 0 0 -0.9887 2.1958 3.3738 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863129 > 17_R_25_16_19_18 > 46.3773 > 0.000175068 > 1 > 17_R_25_16_19_18 > 17_R_25_16_19_18 > ZINC03863129-2287 $$$$ ZINC03863130 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.8738 -2.2502 9.6882 C 0 0 0 0 0 0 9.8577 -1.8486 8.7983 C 0 0 0 0 0 0 10.1705 -1.3741 7.5040 C 0 0 0 0 0 0 11.5301 -1.3119 7.1223 C 0 0 0 0 0 0 12.5506 -1.7132 8.0074 C 0 0 0 0 0 0 12.2247 -2.1839 9.2944 C 0 0 0 0 0 0 13.2755 -2.5988 10.2105 C 0 0 0 0 0 0 14.1107 -2.9288 10.9389 N 0 0 0 0 0 0 9.1046 -0.9541 6.5743 C 0 0 0 0 0 0 9.2487 0.2055 5.7825 C 0 0 0 0 0 0 8.2322 0.6065 4.8947 C 0 0 0 0 0 0 7.0453 -0.1405 4.7729 C 0 0 0 0 0 0 6.8930 -1.3053 5.5638 C 0 0 0 0 0 0 7.9128 -1.7010 6.4514 C 0 0 0 0 0 0 6.1049 0.3232 3.8792 O 0 0 0 0 0 0 4.8946 -0.4022 3.7379 C 0 0 0 0 0 0 4.0620 0.3491 2.6896 C 0 0 2 0 0 0 4.0652 1.4151 2.9259 H 0 0 0 0 0 0 2.6183 -0.1696 2.5706 C 0 0 0 0 0 0 1.0509 -0.6428 0.6975 C 0 0 0 0 0 0 0.6165 -0.1833 -0.7056 C 0 0 0 0 0 0 0.0601 1.2470 -0.6758 C 0 0 0 0 0 0 1.0791 2.1977 -0.0325 C 0 0 0 0 0 0 1.5013 1.6993 1.3606 C 0 0 0 0 0 0 4.6545 0.1499 1.4186 O 0 0 0 0 0 0 10.6141 -2.6073 10.6752 H 0 0 0 0 0 0 8.8283 -1.8976 9.1222 H 0 0 0 0 0 0 11.7996 -0.9619 6.1363 H 0 0 0 0 0 0 13.5845 -1.6604 7.6951 H 0 0 0 0 0 0 10.1450 0.8039 5.8611 H 0 0 0 0 0 0 8.3686 1.5003 4.3037 H 0 0 0 0 0 0 6.0082 -1.9199 5.5128 H 0 0 0 0 0 0 7.7812 -2.5985 7.0386 H 0 0 0 0 0 0 4.3652 -0.4172 4.6924 H 0 0 0 0 0 0 5.0780 -1.4337 3.4302 H 0 0 0 0 0 0 2.0125 0.1216 3.4307 H 0 0 0 0 0 0 2.6484 -1.2610 2.5694 H 0 0 0 0 0 0 0.1792 -0.7352 1.3482 H 0 0 0 0 0 0 1.4956 -1.6368 0.6215 H 0 0 0 0 0 0 -0.1370 -0.8649 -1.1047 H 0 0 0 0 0 0 1.4626 -0.2345 -1.3936 H 0 0 0 0 0 0 -0.1787 1.5794 -1.6879 H 0 0 0 0 0 0 -0.8778 1.2713 -0.1177 H 0 0 0 0 0 0 1.9550 2.2907 -0.6775 H 0 0 0 0 0 0 0.6529 3.1999 0.0429 H 0 0 0 0 0 0 0.6503 1.7410 2.0433 H 0 0 0 0 0 0 2.2594 2.3725 1.7629 H 0 0 0 0 0 0 5.5957 0.2754 1.5239 H 0 0 0 0 0 0 2.0251 0.3080 1.2967 N 0 3 0 0 0 0 2.8482 0.3205 0.6962 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863130 > 17_S_25_16_19_18 > 46.3773 > 0.000165013 > 1 > 17_S_25_16_19_18 > 17_S_25_16_19_18 > ZINC03863130-2288 $$$$ ZINC03863156 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.9868 0.4761 2.3451 C 0 0 0 0 0 0 -1.3869 0.6628 4.2147 C 0 0 0 0 0 0 -0.4036 1.5993 4.9411 C 0 0 0 0 0 0 0.6957 2.0987 3.9905 C 0 0 0 0 0 0 0.0742 2.7639 2.7537 C 0 0 2 0 0 0 -0.4467 3.6676 3.0765 H 0 0 0 0 0 0 -0.9221 1.7980 2.0704 C 0 0 0 0 0 0 1.1151 3.0902 1.8594 O 0 0 0 0 0 0 0.9706 4.1105 0.9862 C 0 0 0 0 0 0 -0.0393 4.8151 0.9346 O 0 0 0 0 0 0 2.2472 4.3333 0.1225 C 0 0 0 0 0 0 2.6114 2.9965 -0.5567 C 0 0 0 0 0 0 3.7844 2.2847 -0.2000 C 0 0 0 0 0 0 4.1008 1.0585 -0.8163 C 0 0 0 0 0 0 3.2516 0.5239 -1.8017 C 0 0 0 0 0 0 2.0861 1.2185 -2.1717 C 0 0 0 0 0 0 1.7694 2.4438 -1.5538 C 0 0 0 0 0 0 2.1376 5.4388 -0.9561 C 0 0 0 0 0 0 0.9463 5.6935 -1.6853 C 0 0 0 0 0 0 0.8973 6.6978 -2.6715 C 0 0 0 0 0 0 2.0429 7.4589 -2.9614 C 0 0 0 0 0 0 3.2403 7.2059 -2.2704 C 0 0 0 0 0 0 3.2870 6.2024 -1.2837 C 0 0 0 0 0 0 3.2347 4.7115 1.0686 O 0 0 0 0 0 0 -2.5436 -0.4407 1.9516 H 0 0 0 0 0 0 -3.7819 0.1955 3.0381 H 0 0 0 0 0 0 -3.4519 1.0082 1.5134 H 0 0 0 0 0 0 -2.1831 0.3684 4.9017 H 0 0 0 0 0 0 -0.8760 -0.2565 3.9192 H 0 0 0 0 0 0 -0.9394 2.4508 5.3645 H 0 0 0 0 0 0 0.0501 1.0780 5.7860 H 0 0 0 0 0 0 1.3284 1.2633 3.6844 H 0 0 0 0 0 0 1.3498 2.8040 4.5060 H 0 0 0 0 0 0 -1.3955 2.3019 1.2258 H 0 0 0 0 0 0 -0.3826 0.9416 1.6599 H 0 0 0 0 0 0 4.4613 2.6740 0.5471 H 0 0 0 0 0 0 5.0041 0.5333 -0.5395 H 0 0 0 0 0 0 3.5028 -0.4109 -2.2830 H 0 0 0 0 0 0 1.4427 0.8164 -2.9415 H 0 0 0 0 0 0 0.8757 2.9623 -1.8659 H 0 0 0 0 0 0 0.0483 5.1227 -1.5075 H 0 0 0 0 0 0 -0.0198 6.8824 -3.2128 H 0 0 0 0 0 0 2.0076 8.2268 -3.7214 H 0 0 0 0 0 0 4.1283 7.7762 -2.5043 H 0 0 0 0 0 0 4.2306 6.0139 -0.7910 H 0 0 0 0 0 0 3.0236 5.5934 1.3357 H 0 0 0 0 0 0 -1.9702 1.3225 3.0152 N 0 3 1 0 0 0 -2.4623 2.1434 3.3451 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03863156 > 5_R_8_7_4_6 > 47_S_7_2_1_48 > 69.8076 > 0.000125025 > 1 > 5_R_8_7_4_6 > 47_S_7_2_1_48 > 5_R_8_7_4_6 > 47_S_7_2_1_48 > ZINC03863156-2289 $$$$ ZINC03863157 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.3258 0.6774 1.5615 C 0 0 0 0 0 0 -3.7569 0.9261 -0.4339 C 0 0 0 0 0 0 -3.9404 1.6770 -1.7660 C 0 0 0 0 0 0 -2.7338 1.4683 -2.6947 C 0 0 0 0 0 0 -1.4338 1.8677 -1.9816 C 0 0 1 0 0 0 -1.4623 2.9434 -1.7959 H 0 0 0 0 0 0 -1.3021 1.1075 -0.6414 C 0 0 0 0 0 0 -0.3510 1.5449 -2.8260 O 0 0 0 0 0 0 0.7962 2.2531 -2.7621 C 0 0 0 0 0 0 1.0021 3.1312 -1.9214 O 0 0 0 0 0 0 1.8839 1.7210 -3.7393 C 0 0 0 0 0 0 1.2433 1.4523 -5.1165 C 0 0 0 0 0 0 0.7598 2.5265 -5.9041 C 0 0 0 0 0 0 0.1634 2.2926 -7.1582 C 0 0 0 0 0 0 0.0418 0.9793 -7.6463 C 0 0 0 0 0 0 0.5209 -0.0986 -6.8803 C 0 0 0 0 0 0 1.1180 0.1356 -5.6264 C 0 0 0 0 0 0 3.1029 2.6535 -3.9250 C 0 0 0 0 0 0 3.0004 4.0690 -3.8967 C 0 0 0 0 0 0 4.1338 4.8825 -4.0893 C 0 0 0 0 0 0 5.3896 4.2978 -4.3292 C 0 0 0 0 0 0 5.5080 2.8982 -4.3859 C 0 0 0 0 0 0 4.3743 2.0860 -4.1917 C 0 0 0 0 0 0 2.3181 0.5172 -3.1277 O 0 0 0 0 0 0 -1.4253 1.0365 2.0628 H 0 0 0 0 0 0 -3.1728 0.9027 2.2118 H 0 0 0 0 0 0 -2.2498 -0.4078 1.4709 H 0 0 0 0 0 0 -4.6040 1.1376 0.2221 H 0 0 0 0 0 0 -3.7626 -0.1520 -0.6105 H 0 0 0 0 0 0 -4.0817 2.7430 -1.5795 H 0 0 0 0 0 0 -4.8500 1.3346 -2.2629 H 0 0 0 0 0 0 -2.8542 2.0522 -3.6089 H 0 0 0 0 0 0 -2.6813 0.4230 -3.0053 H 0 0 0 0 0 0 -1.1748 0.0401 -0.8338 H 0 0 0 0 0 0 -0.4013 1.4402 -0.1224 H 0 0 0 0 0 0 0.8514 3.5449 -5.5577 H 0 0 0 0 0 0 -0.1916 3.1223 -7.7532 H 0 0 0 0 0 0 -0.4072 0.7992 -8.6129 H 0 0 0 0 0 0 0.4394 -1.1075 -7.2594 H 0 0 0 0 0 0 1.4843 -0.7115 -5.0646 H 0 0 0 0 0 0 2.0520 4.5570 -3.7304 H 0 0 0 0 0 0 4.0402 5.9589 -4.0598 H 0 0 0 0 0 0 6.2589 4.9217 -4.4826 H 0 0 0 0 0 0 6.4688 2.4465 -4.5894 H 0 0 0 0 0 0 4.4898 1.0138 -4.2689 H 0 0 0 0 0 0 2.8566 0.7783 -2.3959 H 0 0 0 0 0 0 -2.4871 1.3198 0.2347 N 0 3 2 0 0 0 -2.5469 2.3149 0.4111 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03863157 > 5_S_8_7_4_6 > 47_R_7_2_1_48 > 69.6917 > 9.65583e-05 > 1 > 5_S_8_7_4_6 > 47_R_7_2_1_48 > 5_S_8_7_4_6 > 47_R_7_2_1_48 > ZINC03863157-2290 $$$$ ZINC03863158 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.0051 7.0938 -5.4602 C 0 0 0 0 0 0 7.4645 6.6744 -4.0842 C 0 0 0 0 0 0 7.4252 4.2057 -4.3847 C 0 0 0 0 0 0 6.5143 2.9706 -4.5145 C 0 0 0 0 0 0 5.6138 2.8086 -3.2814 C 0 0 0 0 0 0 4.8117 4.0968 -3.0364 C 0 0 2 0 0 0 4.1211 4.2637 -3.8655 H 0 0 0 0 0 0 5.7599 5.3095 -2.9379 C 0 0 0 0 0 0 4.1132 4.0083 -1.8147 O 0 0 0 0 0 0 2.8467 3.5416 -1.7802 C 0 0 0 0 0 0 2.2588 3.1015 -2.7691 O 0 0 0 0 0 0 2.2712 3.5089 -0.3343 C 0 0 0 0 0 0 0.7736 3.1354 -0.2276 C 0 0 0 0 0 0 0.3176 2.4185 0.9077 C 0 0 0 0 0 0 -1.0398 2.0747 1.0562 C 0 0 0 0 0 0 -1.9734 2.4531 0.0759 C 0 0 0 0 0 0 -1.5480 3.1854 -1.0460 C 0 0 0 0 0 0 -0.1902 3.5298 -1.1922 C 0 0 0 0 0 0 2.4934 4.8901 0.3170 C 0 0 0 0 0 0 1.8191 6.0340 -0.1781 C 0 0 0 0 0 0 2.0220 7.3014 0.4015 C 0 0 0 0 0 0 2.9035 7.4460 1.4878 C 0 0 0 0 0 0 3.5781 6.3210 1.9953 C 0 0 0 0 0 0 3.3739 5.0535 1.4159 C 0 0 0 0 0 0 3.0426 2.5083 0.3110 O 0 0 0 0 0 0 8.7169 6.3762 -5.8686 H 0 0 0 0 0 0 7.2039 7.2306 -6.1877 H 0 0 0 0 0 0 8.5329 8.0462 -5.3845 H 0 0 0 0 0 0 6.8636 7.5017 -3.7012 H 0 0 0 0 0 0 8.2851 6.5442 -3.3756 H 0 0 0 0 0 0 8.0150 4.3022 -5.2971 H 0 0 0 0 0 0 8.1378 4.0583 -3.5701 H 0 0 0 0 0 0 5.8984 3.0512 -5.4119 H 0 0 0 0 0 0 7.1221 2.0734 -4.6456 H 0 0 0 0 0 0 6.2220 2.5764 -2.4052 H 0 0 0 0 0 0 4.9372 1.9633 -3.4189 H 0 0 0 0 0 0 5.1613 6.2131 -2.8078 H 0 0 0 0 0 0 6.3836 5.2199 -2.0458 H 0 0 0 0 0 0 1.0064 2.1373 1.6920 H 0 0 0 0 0 0 -1.3669 1.5276 1.9292 H 0 0 0 0 0 0 -3.0160 2.1921 0.1911 H 0 0 0 0 0 0 -2.2677 3.4878 -1.7935 H 0 0 0 0 0 0 0.0913 4.1050 -2.0609 H 0 0 0 0 0 0 1.1268 5.9479 -1.0019 H 0 0 0 0 0 0 1.4896 8.1624 0.0228 H 0 0 0 0 0 0 3.0505 8.4157 1.9421 H 0 0 0 0 0 0 4.2443 6.4269 2.8398 H 0 0 0 0 0 0 3.8978 4.2061 1.8345 H 0 0 0 0 0 0 2.7473 1.6818 -0.0411 H 0 0 0 0 0 0 6.6302 5.4433 -4.1407 N 0 3 1 0 0 0 6.0107 5.5589 -4.9322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863158 > 6_R_9_8_5_7 > 50_S_8_3_2_51 > 72.0286 > 6.4589e-05 > 1 > 6_R_9_8_5_7 > 50_S_8_3_2_51 > 6_R_9_8_5_7 > 50_S_8_3_2_51 > ZINC03863158-2291 $$$$ ZINC03863159 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.8897 -4.7053 5.7500 C 0 0 0 0 0 0 3.5290 -4.2377 4.3313 C 0 0 0 0 0 0 1.1894 -5.0728 4.1992 C 0 0 0 0 0 0 -0.2916 -4.6551 4.1282 C 0 0 0 0 0 0 -0.5647 -3.7703 2.9031 C 0 0 0 0 0 0 0.3772 -2.5589 2.9028 C 0 0 1 0 0 0 0.1322 -1.9345 3.7645 H 0 0 0 0 0 0 1.8485 -3.0243 2.9937 C 0 0 0 0 0 0 0.1729 -1.8429 1.7048 O 0 0 0 0 0 0 0.3890 -0.5113 1.6627 C 0 0 0 0 0 0 0.8606 0.1268 2.6065 O 0 0 0 0 0 0 0.1499 0.0901 0.2477 C 0 0 0 0 0 0 0.0943 1.6343 0.1989 C 0 0 0 0 0 0 -0.4406 2.4189 1.2539 C 0 0 0 0 0 0 -0.4895 3.8233 1.1608 C 0 0 0 0 0 0 -0.0188 4.4708 0.0050 C 0 0 0 0 0 0 0.4919 3.7105 -1.0614 C 0 0 0 0 0 0 0.5416 2.3065 -0.9664 C 0 0 0 0 0 0 -1.1619 -0.4778 -0.3318 C 0 0 0 0 0 0 -2.4084 -0.1417 0.2523 C 0 0 0 0 0 0 -3.6118 -0.6625 -0.2613 C 0 0 0 0 0 0 -3.5883 -1.5279 -1.3696 C 0 0 0 0 0 0 -2.3605 -1.8683 -1.9652 C 0 0 0 0 0 0 -1.1572 -1.3467 -1.4518 C 0 0 0 0 0 0 1.2758 -0.3505 -0.4938 O 0 0 0 0 0 0 3.6189 -3.9644 6.5035 H 0 0 0 0 0 0 3.4143 -5.6499 6.0149 H 0 0 0 0 0 0 4.9661 -4.8652 5.8328 H 0 0 0 0 0 0 3.8093 -4.9958 3.5970 H 0 0 0 0 0 0 4.1410 -3.3611 4.1093 H 0 0 0 0 0 0 1.4314 -5.7281 3.3595 H 0 0 0 0 0 0 1.3433 -5.6615 5.1043 H 0 0 0 0 0 0 -0.9256 -5.5427 4.0885 H 0 0 0 0 0 0 -0.5747 -4.1228 5.0379 H 0 0 0 0 0 0 -1.6041 -3.4373 2.9001 H 0 0 0 0 0 0 -0.4270 -4.3495 1.9881 H 0 0 0 0 0 0 2.1208 -3.5697 2.0876 H 0 0 0 0 0 0 2.4972 -2.1475 3.0365 H 0 0 0 0 0 0 -0.8259 1.9595 2.1515 H 0 0 0 0 0 0 -0.8952 4.4072 1.9749 H 0 0 0 0 0 0 -0.0611 5.5484 -0.0693 H 0 0 0 0 0 0 0.8366 4.2045 -1.9589 H 0 0 0 0 0 0 0.9130 1.7460 -1.8130 H 0 0 0 0 0 0 -2.4549 0.5297 1.0965 H 0 0 0 0 0 0 -4.5563 -0.3894 0.1876 H 0 0 0 0 0 0 -4.5120 -1.9209 -1.7706 H 0 0 0 0 0 0 -2.3416 -2.5235 -2.8246 H 0 0 0 0 0 0 -0.2304 -1.6193 -1.9356 H 0 0 0 0 0 0 2.0016 0.1806 -0.2022 H 0 0 0 0 0 0 2.0905 -3.8847 4.1863 N 0 3 2 0 0 0 1.8564 -3.3233 4.9950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863159 > 6_S_9_8_5_7 > 50_R_8_3_2_51 > 71.5921 > 7.98981e-05 > 1 > 6_S_9_8_5_7 > 50_R_8_3_2_51 > 6_S_9_8_5_7 > 50_R_8_3_2_51 > ZINC03863159-2292 $$$$ ZINC03863160 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.8194 -6.0366 1.1268 C 0 0 0 0 0 0 -3.9256 -5.3773 -0.3131 C 0 0 0 0 0 0 -2.5321 -4.7276 -0.3273 C 0 0 0 0 0 0 -2.5685 -3.2753 0.1764 C 0 0 0 0 0 0 -3.2573 -3.2203 1.5512 C 0 0 0 0 0 0 -4.6351 -3.9070 1.5302 C 0 0 0 0 0 0 -0.8802 -2.6360 0.2835 S 0 0 0 0 0 0 -1.1392 -0.8276 0.2323 C 0 0 0 0 0 0 0.1499 -0.0207 0.4627 C 0 0 0 0 0 0 1.1931 -0.6027 0.7600 O 0 0 0 0 0 0 0.0618 1.4630 0.3256 C 0 0 0 0 0 0 -1.1526 2.1279 0.0313 C 0 0 0 0 0 0 -1.1879 3.5316 -0.0874 C 0 0 0 0 0 0 -0.0211 4.3079 0.0824 C 0 0 0 0 0 0 1.1871 3.6408 0.3777 C 0 0 0 0 0 0 1.2298 2.2384 0.4992 C 0 0 0 0 0 0 -0.0629 5.7770 -0.0469 C 0 0 0 0 0 0 0.9585 6.4721 -0.7337 C 0 0 0 0 0 0 0.9215 7.8746 -0.8601 C 0 0 0 0 0 0 -0.1417 8.6042 -0.2978 C 0 0 0 0 0 0 -1.1656 7.9274 0.3898 C 0 0 0 0 0 0 -1.1243 6.5246 0.5123 C 0 0 0 0 0 0 -5.6983 -7.0800 0.8305 H 0 0 0 0 0 0 -6.2061 -6.0307 2.1473 H 0 0 0 0 0 0 -6.5733 -5.5873 0.4777 H 0 0 0 0 0 0 -4.5757 -4.8817 -1.0371 H 0 0 0 0 0 0 -3.8402 -6.4184 -0.6303 H 0 0 0 0 0 0 -2.1221 -4.7551 -1.3389 H 0 0 0 0 0 0 -1.8456 -5.3139 0.2867 H 0 0 0 0 0 0 -3.1195 -2.6652 -0.5421 H 0 0 0 0 0 0 -2.6204 -3.6962 2.2995 H 0 0 0 0 0 0 -3.3696 -2.1835 1.8720 H 0 0 0 0 0 0 -5.3218 -3.3442 0.8946 H 0 0 0 0 0 0 -5.0586 -3.8944 2.5363 H 0 0 0 0 0 0 -1.8594 -0.5429 0.9981 H 0 0 0 0 0 0 -1.5551 -0.5594 -0.7385 H 0 0 0 0 0 0 -2.0751 1.5872 -0.1115 H 0 0 0 0 0 0 -2.1223 4.0202 -0.3235 H 0 0 0 0 0 0 2.0947 4.2095 0.5226 H 0 0 0 0 0 0 2.1729 1.7601 0.7284 H 0 0 0 0 0 0 1.7783 5.9269 -1.1782 H 0 0 0 0 0 0 1.7096 8.3902 -1.3899 H 0 0 0 0 0 0 -0.1707 9.6804 -0.3926 H 0 0 0 0 0 0 -1.9815 8.4850 0.8265 H 0 0 0 0 0 0 -1.9128 6.0222 1.0527 H 0 0 0 0 0 0 -4.5308 -5.3082 1.0429 N 0 3 0 0 0 0 -3.8934 -5.7864 1.6675 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863160 > 67.1137 > 6.89267e-05 > 1 > ZINC03863160-2293 $$$$ ZINC03863169 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.4336 -3.4287 7.6342 C 0 0 0 0 0 0 1.8126 -2.8922 7.2829 C 0 0 0 0 0 0 2.8240 -2.9296 8.2661 C 0 0 0 0 0 0 4.1127 -2.4440 7.9829 C 0 0 0 0 0 0 4.3975 -1.9205 6.7102 C 0 0 0 0 0 0 3.3945 -1.8783 5.7242 C 0 0 0 0 0 0 2.0922 -2.3583 5.9999 C 0 0 0 0 0 0 1.1032 -2.3383 5.0783 N 0 0 0 0 0 0 1.0729 -1.7588 3.7385 C 0 0 0 0 0 0 -0.2933 -2.0532 3.0876 C 0 0 0 0 0 0 -0.4058 -1.4252 1.6817 C 0 0 0 0 0 0 1.1003 0.4097 2.3858 C 0 0 0 0 0 0 1.2052 -0.2202 3.7890 C 0 0 0 0 0 0 -0.3385 0.6664 0.3746 C 0 0 0 0 0 0 -0.5200 2.1675 0.4881 C 0 0 0 0 0 0 -1.7711 2.7012 0.8684 C 0 0 0 0 0 0 -1.9351 4.0941 0.9937 C 0 0 0 0 0 0 -0.8535 4.9576 0.7370 C 0 0 0 0 0 0 0.3922 4.4300 0.3485 C 0 0 0 0 0 0 0.5599 3.0379 0.2215 C 0 0 0 0 0 0 2.1252 -2.3483 2.8863 C 0 0 0 0 0 0 2.9362 -2.7920 2.1996 N 0 0 0 0 0 0 0.1971 -4.3025 7.0268 H 0 0 0 0 0 0 0.3804 -3.7295 8.6812 H 0 0 0 0 0 0 -0.3287 -2.6664 7.4720 H 0 0 0 0 0 0 2.6199 -3.3344 9.2473 H 0 0 0 0 0 0 4.8839 -2.4799 8.7399 H 0 0 0 0 0 0 5.3913 -1.5587 6.4881 H 0 0 0 0 0 0 3.6684 -1.4881 4.7577 H 0 0 0 0 0 0 0.3797 -3.0113 5.2886 H 0 0 0 0 0 0 -1.1028 -1.6876 3.7223 H 0 0 0 0 0 0 -0.4373 -3.1327 3.0055 H 0 0 0 0 0 0 -1.3976 -1.6352 1.2771 H 0 0 0 0 0 0 0.3074 -1.8917 0.9985 H 0 0 0 0 0 0 1.9452 0.0998 1.7674 H 0 0 0 0 0 0 1.1770 1.4931 2.4888 H 0 0 0 0 0 0 0.4410 0.2005 4.4449 H 0 0 0 0 0 0 2.1581 0.0736 4.2288 H 0 0 0 0 0 0 -1.2189 0.2627 -0.1293 H 0 0 0 0 0 0 0.5160 0.4302 -0.2631 H 0 0 0 0 0 0 -2.6207 2.0598 1.0572 H 0 0 0 0 0 0 -2.8931 4.5076 1.2788 H 0 0 0 0 0 0 -0.9823 6.0278 0.8277 H 0 0 0 0 0 0 1.2164 5.0993 0.1412 H 0 0 0 0 0 0 1.5233 2.6552 -0.0868 H 0 0 0 0 0 0 -0.1804 0.0458 1.7155 N 0 3 0 0 0 0 -0.9195 0.4491 2.2760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 46 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 3 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863169 > 32.354 > 6.58489e-05 > 1 > ZINC03863169-2294 $$$$ ZINC03863170 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.8704 1.0958 -0.2784 C 0 0 0 0 0 0 -1.4794 1.6945 -0.3426 C 0 0 0 0 0 0 -0.3707 0.8713 -0.6192 C 0 0 0 0 0 0 0.9190 1.4294 -0.6811 C 0 0 0 0 0 0 1.1068 2.8073 -0.4615 C 0 0 0 0 0 0 0.0017 3.6421 -0.1750 C 0 0 0 0 0 0 -1.2894 3.0743 -0.1226 C 0 0 0 0 0 0 0.1166 4.9702 0.0443 N 0 0 0 0 0 0 1.3126 5.7986 0.1704 C 0 0 0 0 0 0 2.1413 5.4022 1.4127 C 0 0 0 0 0 0 3.3673 6.3181 1.5995 C 0 0 0 0 0 0 2.1184 8.1906 0.5680 C 0 0 0 0 0 0 0.8950 7.2678 0.3801 C 0 0 0 0 0 0 4.1212 8.6643 1.9288 C 0 0 0 0 0 0 4.7237 8.4555 3.3044 C 0 0 0 0 0 0 4.0890 8.9983 4.4435 C 0 0 0 0 0 0 4.6368 8.7879 5.7236 C 0 0 0 0 0 0 5.8196 8.0391 5.8703 C 0 0 0 0 0 0 6.4602 7.5047 4.7367 C 0 0 0 0 0 0 5.9160 7.7135 3.4550 C 0 0 0 0 0 0 2.1358 5.7234 -1.0534 C 0 0 0 0 0 0 2.7959 5.6836 -1.9961 N 0 0 0 0 0 0 -3.1050 0.7929 0.7424 H 0 0 0 0 0 0 -3.6225 1.8144 -0.6055 H 0 0 0 0 0 0 -2.9475 0.2177 -0.9209 H 0 0 0 0 0 0 -0.5045 -0.1881 -0.7906 H 0 0 0 0 0 0 1.7661 0.7972 -0.9060 H 0 0 0 0 0 0 2.1108 3.1916 -0.5400 H 0 0 0 0 0 0 -2.1509 3.6894 0.0940 H 0 0 0 0 0 0 -0.7476 5.4661 -0.1281 H 0 0 0 0 0 0 1.5150 5.4306 2.3062 H 0 0 0 0 0 0 2.4887 4.3720 1.3346 H 0 0 0 0 0 0 4.0678 6.1869 0.7721 H 0 0 0 0 0 0 3.8959 6.0052 2.5011 H 0 0 0 0 0 0 2.7141 8.2235 -0.3470 H 0 0 0 0 0 0 1.7706 9.2105 0.7422 H 0 0 0 0 0 0 0.3196 7.6140 -0.4812 H 0 0 0 0 0 0 0.2306 7.3543 1.2420 H 0 0 0 0 0 0 4.8780 8.5270 1.1535 H 0 0 0 0 0 0 3.7983 9.7052 1.8622 H 0 0 0 0 0 0 3.1876 9.5886 4.3556 H 0 0 0 0 0 0 4.1574 9.2067 6.5981 H 0 0 0 0 0 0 6.2427 7.8832 6.8535 H 0 0 0 0 0 0 7.3753 6.9401 4.8546 H 0 0 0 0 0 0 6.4297 7.3012 2.5973 H 0 0 0 0 0 0 2.9704 7.7510 1.7066 N 0 3 0 0 0 0 2.4118 7.8295 2.5461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 46 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 3 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863170 > 37.9894 > 0.000101252 > 1 > ZINC03863170-2295 $$$$ ZINC03863171 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.9470 -0.4631 9.9288 C 0 0 0 0 0 0 -3.1545 -0.8126 8.6855 C 0 0 0 0 0 0 -3.6390 -0.4559 7.4122 C 0 0 0 0 0 0 -2.9063 -0.7855 6.2558 C 0 0 0 0 0 0 -1.6776 -1.4780 6.3601 C 0 0 0 0 0 0 -1.2037 -1.8398 7.6385 C 0 0 0 0 0 0 -1.9350 -1.5082 8.7948 C 0 0 0 0 0 0 -0.9306 -1.8236 5.2887 N 0 0 0 0 0 0 -1.1027 -1.4844 3.8788 C 0 0 0 0 0 0 0.0083 -2.1625 3.0524 C 0 0 0 0 0 0 -0.0909 -1.8034 1.5541 C 0 0 0 0 0 0 -1.0555 0.3976 2.1497 C 0 0 0 0 0 0 -0.9507 0.0352 3.6445 C 0 0 0 0 0 0 -0.0821 0.0210 -0.1069 C 0 0 0 0 0 0 0.3788 1.4480 -0.3311 C 0 0 0 0 0 0 -0.5648 2.4741 -0.5584 C 0 0 0 0 0 0 -0.1330 3.8011 -0.7453 C 0 0 0 0 0 0 1.2404 4.1072 -0.7107 C 0 0 0 0 0 0 2.1845 3.0859 -0.4947 C 0 0 0 0 0 0 1.7566 1.7576 -0.3066 C 0 0 0 0 0 0 -2.4071 -1.9630 3.3782 C 0 0 0 0 0 0 -3.4173 -2.3264 2.9618 N 0 0 0 0 0 0 -4.6396 -1.2691 10.1733 H 0 0 0 0 0 0 -3.2869 -0.3083 10.7829 H 0 0 0 0 0 0 -4.5235 0.4507 9.7818 H 0 0 0 0 0 0 -4.5811 0.0653 7.3174 H 0 0 0 0 0 0 -3.3291 -0.5087 5.3038 H 0 0 0 0 0 0 -0.2707 -2.3716 7.7555 H 0 0 0 0 0 0 -1.5571 -1.7928 9.7667 H 0 0 0 0 0 0 -0.3095 -2.5973 5.4836 H 0 0 0 0 0 0 -0.0608 -3.2470 3.1616 H 0 0 0 0 0 0 0.9913 -1.8821 3.4357 H 0 0 0 0 0 0 -1.0101 -2.2090 1.1258 H 0 0 0 0 0 0 0.7317 -2.2814 1.0191 H 0 0 0 0 0 0 -0.9170 1.4749 2.0468 H 0 0 0 0 0 0 -2.0584 0.1804 1.7766 H 0 0 0 0 0 0 -1.7153 0.5898 4.1887 H 0 0 0 0 0 0 0.0023 0.3834 4.0468 H 0 0 0 0 0 0 -1.0854 -0.1265 -0.5121 H 0 0 0 0 0 0 0.5791 -0.6349 -0.6768 H 0 0 0 0 0 0 -1.6242 2.2604 -0.5977 H 0 0 0 0 0 0 -0.8532 4.5884 -0.9235 H 0 0 0 0 0 0 1.5706 5.1263 -0.8611 H 0 0 0 0 0 0 3.2390 3.3267 -0.4827 H 0 0 0 0 0 0 2.5018 0.9889 -0.1566 H 0 0 0 0 0 0 -0.0417 -0.3318 1.3360 N 0 3 0 0 0 0 0.8632 -0.0120 1.6554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 46 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 3 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863171 > 35.3981 > 6.21938e-05 > 1 > ZINC03863171-2296 $$$$ ZINC03863175 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.2081 4.3246 -1.3504 C 0 0 0 0 0 0 1.0777 3.7047 0.0462 C 0 0 0 0 0 0 1.1594 2.1857 0.0147 C 0 0 0 0 0 0 -0.0345 1.4363 0.0248 C 0 0 0 0 0 0 0.0018 0.0259 -0.0094 C 0 0 0 0 0 0 -1.2488 -0.7701 0.0031 C 0 0 0 0 0 0 -2.3514 -0.2235 0.0090 O 0 0 0 0 0 0 -1.0950 -2.2459 0.0076 C 0 0 0 0 0 0 0.1579 -2.7669 -0.0648 C 0 0 0 0 0 0 1.3089 -2.0137 -0.1108 O 0 0 0 0 0 0 1.2404 -0.6429 -0.0487 C 0 0 0 0 0 0 2.4429 0.0991 -0.0456 C 0 0 0 0 0 0 2.4008 1.5126 -0.0280 C 0 0 0 0 0 0 3.5660 2.2212 -0.0817 O 0 0 0 0 0 0 3.7742 -0.6389 -0.0610 C 0 0 0 0 0 0 4.4291 0.0104 -2.3621 C 0 0 0 0 0 0 5.2037 -2.1213 -1.4095 C 0 0 0 0 0 0 0.4873 -4.2495 -0.0872 C 0 0 0 0 0 0 -2.2873 -3.1198 0.0019 C 0 0 0 0 0 0 -2.5577 -3.9537 -1.1065 C 0 0 0 0 0 0 -3.6943 -4.7856 -1.1042 C 0 0 0 0 0 0 -4.5665 -4.7849 0.0013 C 0 0 0 0 0 0 -4.3049 -3.9496 1.1043 C 0 0 0 0 0 0 -3.1689 -3.1172 1.1054 C 0 0 0 0 0 0 0.4124 3.9748 -2.0094 H 0 0 0 0 0 0 1.1366 5.4119 -1.3004 H 0 0 0 0 0 0 2.1612 4.0761 -1.8172 H 0 0 0 0 0 0 0.1243 4.0039 0.4851 H 0 0 0 0 0 0 1.8417 4.1040 0.7140 H 0 0 0 0 0 0 -0.9894 1.9451 0.0561 H 0 0 0 0 0 0 3.4253 3.1554 0.0150 H 0 0 0 0 0 0 4.5737 -0.0223 0.3533 H 0 0 0 0 0 0 3.6882 -1.4932 0.6127 H 0 0 0 0 0 0 5.2674 0.6117 -2.0056 H 0 0 0 0 0 0 4.6822 -0.3683 -3.3535 H 0 0 0 0 0 0 3.5711 0.6728 -2.4844 H 0 0 0 0 0 0 4.9266 -2.9735 -0.7866 H 0 0 0 0 0 0 5.3970 -2.5025 -2.4136 H 0 0 0 0 0 0 6.1355 -1.7065 -1.0206 H 0 0 0 0 0 0 1.5240 -4.4259 0.1992 H 0 0 0 0 0 0 -0.1452 -4.7986 0.6121 H 0 0 0 0 0 0 0.3326 -4.6628 -1.0840 H 0 0 0 0 0 0 -1.9023 -3.9573 -1.9648 H 0 0 0 0 0 0 -3.9026 -5.4221 -1.9524 H 0 0 0 0 0 0 -5.4410 -5.4204 0.0010 H 0 0 0 0 0 0 -4.9801 -3.9441 1.9483 H 0 0 0 0 0 0 -2.9839 -2.4750 1.9547 H 0 0 0 0 0 0 4.1285 -1.1018 -1.4258 N 0 3 0 0 0 0 3.2977 -1.5613 -1.7747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 48 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 48 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 48 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863175 > 33.0011 > 6.00899e-05 > 1 > ZINC03863175-2297 $$$$ ZINC03863178 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.0432 1.4010 -2.6303 C 0 0 0 0 0 0 -0.1217 0.7985 -2.0794 O 0 0 0 0 0 0 0.0066 -0.4405 -1.4948 C 0 0 0 0 0 0 1.2386 -1.0968 -1.2750 C 0 0 0 0 0 0 1.2611 -2.3652 -0.6688 C 0 0 0 0 0 0 0.0604 -2.9877 -0.2597 C 0 0 0 0 0 0 -1.1892 -2.3323 -0.4528 C 0 0 0 0 0 0 -1.1870 -1.0680 -1.0920 C 0 0 0 0 0 0 -2.3816 -2.9572 0.0005 C 0 0 0 0 0 0 -2.2731 -4.2349 0.5856 C 0 0 0 0 0 0 -1.0154 -4.8458 0.7324 C 0 0 0 0 0 0 0.1297 -4.2282 0.3317 N 0 3 0 0 0 0 1.2527 -4.8161 0.5365 O 0 5 0 0 0 0 -3.7671 -2.3046 -0.0657 C 0 0 2 0 0 0 -3.8304 -1.5684 -0.8646 H 0 0 0 0 0 0 -4.1493 -1.6713 1.3013 C 0 0 2 0 0 0 -4.1175 -2.4937 2.0202 H 0 0 0 0 0 0 -5.5868 -1.0748 1.3741 C 0 0 0 0 0 0 -5.5769 0.1811 2.2796 C 0 0 2 0 0 0 -6.5950 0.5214 2.4806 H 0 0 0 0 0 0 -4.7665 1.2580 1.5248 C 0 0 0 0 0 0 -3.3812 0.6786 1.1344 C 0 0 0 0 0 0 -3.3357 -0.4784 3.2656 C 0 0 0 0 0 0 -4.8314 -0.1844 3.5915 C 0 0 1 0 0 0 -5.2832 -1.1008 3.9790 H 0 0 0 0 0 0 -4.9895 0.8633 4.6795 C 0 0 0 0 0 0 -5.5823 0.6448 5.8634 C 0 0 0 0 0 0 -4.7618 -3.2595 -0.3598 O 0 0 0 0 0 0 1.7782 1.6299 -1.8575 H 0 0 0 0 0 0 1.5032 0.7647 -3.3880 H 0 0 0 0 0 0 0.7707 2.3400 -3.1123 H 0 0 0 0 0 0 2.1806 -0.6574 -1.5693 H 0 0 0 0 0 0 2.2103 -2.8626 -0.5197 H 0 0 0 0 0 0 -2.0912 -0.5379 -1.3311 H 0 0 0 0 0 0 -3.1512 -4.7669 0.9292 H 0 0 0 0 0 0 -0.8515 -5.8210 1.1713 H 0 0 0 0 0 0 -5.9535 -0.8142 0.3794 H 0 0 0 0 0 0 -6.2812 -1.8263 1.7546 H 0 0 0 0 0 0 -5.3034 1.5854 0.6323 H 0 0 0 0 0 0 -4.6495 2.1520 2.1394 H 0 0 0 0 0 0 -2.5871 1.3707 1.4214 H 0 0 0 0 0 0 -3.3221 0.5883 0.0516 H 0 0 0 0 0 0 -2.6880 0.3296 3.6124 H 0 0 0 0 0 0 -3.0042 -1.3745 3.7938 H 0 0 0 0 0 0 -4.5964 1.8503 4.4775 H 0 0 0 0 0 0 -5.9988 -0.3173 6.1278 H 0 0 0 0 0 0 -5.6649 1.4350 6.5976 H 0 0 0 0 0 0 -4.6096 -3.6219 -1.2242 H 0 0 0 0 0 0 -3.1715 -0.6484 1.7920 N 0 3 1 0 0 0 -2.2336 -0.9784 1.6022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 3 12 1 13 -1 49 1 M END > ZINC03863178 > 14_R_28_16_9_15 > 16_S_49_14_18_17 > 19_S_24_18_21_20 > 24_S_23_19_26_25 > 49_S_16_23_22_50 > 83.7702 > 9.31192e-05 > 1 > 14_R_28_16_9_15 > 16_S_49_14_18_17 > 19_S_24_18_21_20 > 24_S_23_19_26_25 > 49_S_16_23_22_50 > 14_R_28_16_9_15 > 16_S_49_14_18_17 > 19_S_24_18_21_20 > 24_S_23_19_26_25 > 49_S_16_23_22_50 > ZINC03863178-2298 $$$$ ZINC03863199 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 8.4404 -0.6549 5.3980 C 0 0 0 0 0 0 7.6151 -1.4491 4.3756 C 0 0 0 0 0 0 6.7083 -0.5610 3.5000 C 0 0 1 0 0 0 6.1280 0.0584 4.1879 H 0 0 0 0 0 0 7.5088 0.3859 2.5517 C 0 0 0 0 0 0 7.0601 -0.9546 0.5749 C 0 0 0 0 0 0 6.4140 -2.0442 1.4710 C 0 0 0 0 0 0 5.6837 -1.3735 2.6581 C 0 0 2 0 0 0 5.1662 -2.1162 3.2689 H 0 0 0 0 0 0 4.6703 -0.3787 2.0432 C 0 0 0 0 0 0 5.4407 0.7638 1.3191 C 0 0 2 0 0 0 5.4037 1.6415 1.9689 H 0 0 0 0 0 0 4.8737 1.2219 -0.0467 C 0 0 1 0 0 0 4.8344 0.3990 -0.7572 H 0 0 0 0 0 0 3.4996 1.8714 0.0802 C 0 0 0 0 0 0 3.4403 3.2272 0.4635 C 0 0 0 0 0 0 2.1885 3.8467 0.5935 C 0 0 0 0 0 0 1.0354 3.2000 0.3722 N 0 0 0 0 0 0 1.0600 1.9103 -0.0064 C 0 0 0 0 0 0 2.2779 1.1905 -0.1729 C 0 0 0 0 0 0 2.2250 -0.1650 -0.5830 C 0 0 0 0 0 0 1.0004 -0.8160 -0.8124 C 0 0 0 0 0 0 -0.2026 -0.0963 -0.6372 C 0 0 0 0 0 0 -0.1587 1.2512 -0.2399 C 0 0 0 0 0 0 1.0733 -2.1347 -1.1964 O 0 0 0 0 0 0 -0.1386 -2.8229 -1.4771 C 0 0 0 0 0 0 0.2064 -4.2509 -1.9024 C 0 0 0 0 0 0 5.8301 2.1281 -0.5643 O 0 0 0 0 0 0 9.0344 -1.3282 6.0182 H 0 0 0 0 0 0 9.1328 0.0379 4.9197 H 0 0 0 0 0 0 7.7996 -0.0812 6.0690 H 0 0 0 0 0 0 6.9981 -2.1648 4.9220 H 0 0 0 0 0 0 8.2875 -2.0461 3.7585 H 0 0 0 0 0 0 8.5498 0.0693 2.4629 H 0 0 0 0 0 0 7.5371 1.3974 2.9612 H 0 0 0 0 0 0 6.6267 -0.9743 -0.4255 H 0 0 0 0 0 0 8.1235 -1.1609 0.4399 H 0 0 0 0 0 0 5.7160 -2.6466 0.8862 H 0 0 0 0 0 0 7.1713 -2.7431 1.8294 H 0 0 0 0 0 0 4.0171 0.0389 2.8118 H 0 0 0 0 0 0 4.0133 -0.9147 1.3595 H 0 0 0 0 0 0 4.3297 3.8093 0.6644 H 0 0 0 0 0 0 2.1102 4.8838 0.8880 H 0 0 0 0 0 0 3.1039 -0.7634 -0.7431 H 0 0 0 0 0 0 -1.1684 -0.5506 -0.8021 H 0 0 0 0 0 0 -1.0779 1.8027 -0.1103 H 0 0 0 0 0 0 -0.7770 -2.8487 -0.5924 H 0 0 0 0 0 0 -0.6848 -2.3239 -2.2793 H 0 0 0 0 0 0 -0.6964 -4.8186 -2.1292 H 0 0 0 0 0 0 0.8343 -4.2527 -2.7935 H 0 0 0 0 0 0 0.7420 -4.7767 -1.1119 H 0 0 0 0 0 0 5.4088 2.6052 -1.2731 H 0 0 0 0 0 0 6.8806 0.3879 1.2012 N 0 3 1 0 0 0 7.2916 1.1027 0.6076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03863199 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_R_53_13_10_12 > 13_R_28_11_15_14 > 53_R_11_5_6_54 > 23.0987 > 6.20153e-05 > 1 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_R_53_13_10_12 > 13_R_28_11_15_14 > 53_R_11_5_6_54 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_R_53_13_10_12 > 13_R_28_11_15_14 > 53_R_11_5_6_54 > ZINC03863199-2299 $$$$ ZINC03863200 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.5991 3.2951 -1.2430 C 0 0 0 0 0 0 -5.1409 2.3283 -2.3444 C 0 0 0 0 0 0 -4.4512 1.0613 -1.7983 C 0 0 1 0 0 0 -3.6833 1.4086 -1.1030 H 0 0 0 0 0 0 -5.4180 0.1205 -1.0188 C 0 0 0 0 0 0 -5.7548 -1.2962 -2.9638 C 0 0 0 0 0 0 -4.7786 -0.4387 -3.8155 C 0 0 0 0 0 0 -3.7293 0.2389 -2.8978 C 0 0 2 0 0 0 -3.0495 0.8679 -3.4764 H 0 0 0 0 0 0 -2.9418 -0.8762 -2.1711 C 0 0 0 0 0 0 -3.9331 -1.8237 -1.4343 C 0 0 1 0 0 0 -3.9354 -2.7710 -1.9788 H 0 0 0 0 0 0 -3.5896 -2.1791 0.0333 C 0 0 2 0 0 0 -3.5408 -1.2886 0.6561 H 0 0 0 0 0 0 -2.2950 -2.9759 0.1572 C 0 0 0 0 0 0 -2.3457 -4.3638 -0.0870 C 0 0 0 0 0 0 -1.1687 -5.1197 0.0181 C 0 0 0 0 0 0 0.0136 -4.5757 0.3396 N 0 0 0 0 0 0 0.0912 -3.2573 0.5904 C 0 0 0 0 0 0 -1.0452 -2.4016 0.5160 C 0 0 0 0 0 0 -0.8873 -1.0224 0.8020 C 0 0 0 0 0 0 0.3647 -0.4809 1.1411 C 0 0 0 0 0 0 1.4874 -1.3361 1.2058 C 0 0 0 0 0 0 1.3378 -2.7067 0.9324 C 0 0 0 0 0 0 0.3977 0.8721 1.3862 O 0 0 0 0 0 0 1.6354 1.4580 1.7681 C 0 0 0 0 0 0 1.4080 2.9518 2.0039 C 0 0 0 0 0 0 -4.6994 -2.9180 0.5085 O 0 0 0 0 0 0 -6.0456 4.1901 -1.6791 H 0 0 0 0 0 0 -6.3462 2.8494 -0.5863 H 0 0 0 0 0 0 -4.7612 3.6225 -0.6258 H 0 0 0 0 0 0 -4.4465 2.8634 -2.9948 H 0 0 0 0 0 0 -5.9946 2.0670 -2.9708 H 0 0 0 0 0 0 -6.4520 0.4568 -1.1147 H 0 0 0 0 0 0 -5.2029 0.1526 0.0497 H 0 0 0 0 0 0 -5.7881 -2.3219 -3.3360 H 0 0 0 0 0 0 -6.7728 -0.9109 -3.0473 H 0 0 0 0 0 0 -5.3297 0.3052 -4.3931 H 0 0 0 0 0 0 -4.2751 -1.0660 -4.5537 H 0 0 0 0 0 0 -2.2284 -0.4266 -1.4821 H 0 0 0 0 0 0 -2.3391 -1.4459 -2.8809 H 0 0 0 0 0 0 -3.2638 -4.8689 -0.3554 H 0 0 0 0 0 0 -1.1748 -6.1849 -0.1652 H 0 0 0 0 0 0 -1.7025 -0.3216 0.7771 H 0 0 0 0 0 0 2.4700 -0.9692 1.4631 H 0 0 0 0 0 0 2.1950 -3.3611 0.9856 H 0 0 0 0 0 0 2.0110 0.9960 2.6827 H 0 0 0 0 0 0 2.3813 1.3207 0.9835 H 0 0 0 0 0 0 1.0442 3.4403 1.0999 H 0 0 0 0 0 0 0.6747 3.1160 2.7937 H 0 0 0 0 0 0 2.3341 3.4448 2.3006 H 0 0 0 0 0 0 -4.4236 -3.3537 1.3094 H 0 0 0 0 0 0 -5.3171 -1.2736 -1.5403 N 0 3 1 0 0 0 -5.8902 -1.8896 -0.9713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03863200 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_S_53_13_10_12 > 13_S_28_11_15_14 > 53_R_11_5_6_54 > 23.363 > 4.71035e-05 > 1 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_S_53_13_10_12 > 13_S_28_11_15_14 > 53_R_11_5_6_54 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_S_53_13_10_12 > 13_S_28_11_15_14 > 53_R_11_5_6_54 > ZINC03863200-2300 $$$$ ZINC03863204 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.3101 1.0897 -0.3552 C 0 0 0 0 0 0 -0.8307 1.5898 0.8687 O 0 0 0 0 0 0 -0.8878 2.9546 1.0400 C 0 0 0 0 0 0 -0.3814 3.8994 0.1138 C 0 0 0 0 0 0 -0.4814 5.2788 0.3792 C 0 0 0 0 0 0 -1.0828 5.7291 1.5691 C 0 0 0 0 0 0 -1.5901 4.7985 2.5001 C 0 0 0 0 0 0 -1.4902 3.4184 2.2255 C 0 0 0 0 0 0 -2.2315 5.2720 3.7933 C 0 0 1 0 0 0 -2.8273 4.4518 4.1989 H 0 0 0 0 0 0 -1.1913 5.7320 4.8454 C 0 0 0 0 0 0 -0.0753 4.6977 5.1001 C 0 0 0 0 0 0 0.9321 5.1948 6.1515 C 0 0 0 0 0 0 -0.8128 6.5707 7.2196 C 0 0 0 0 0 0 -1.8501 6.0866 6.1942 C 0 0 0 0 0 0 1.1989 5.9495 8.5062 C 0 0 0 0 0 0 1.9999 4.7556 8.9886 C 0 0 0 0 0 0 1.4079 3.8129 9.8579 C 0 0 0 0 0 0 2.1440 2.6937 10.2918 C 0 0 0 0 0 0 3.4724 2.5137 9.8629 C 0 0 0 0 0 0 4.0691 3.4557 9.0040 C 0 0 0 0 0 0 3.3364 4.5765 8.5685 C 0 0 0 0 0 0 -3.1027 6.3539 3.5678 O 0 0 0 0 0 0 -0.3696 0.0013 -0.3541 H 0 0 0 0 0 0 0.7385 1.3616 -0.4834 H 0 0 0 0 0 0 -0.8841 1.4494 -1.2104 H 0 0 0 0 0 0 0.0864 3.5920 -0.8094 H 0 0 0 0 0 0 -0.0975 5.9926 -0.3360 H 0 0 0 0 0 0 -1.1582 6.7902 1.7632 H 0 0 0 0 0 0 -1.8779 2.6933 2.9260 H 0 0 0 0 0 0 -0.7146 6.6323 4.4514 H 0 0 0 0 0 0 -0.5117 3.7479 5.4139 H 0 0 0 0 0 0 0.4655 4.4878 4.1753 H 0 0 0 0 0 0 1.4775 6.0575 5.7638 H 0 0 0 0 0 0 1.6709 4.4100 6.3204 H 0 0 0 0 0 0 -0.3710 7.5116 6.8846 H 0 0 0 0 0 0 -1.3180 6.7814 8.1640 H 0 0 0 0 0 0 -2.5966 6.8704 6.0504 H 0 0 0 0 0 0 -2.3949 5.2245 6.5823 H 0 0 0 0 0 0 1.8633 6.7467 8.1669 H 0 0 0 0 0 0 0.6516 6.3485 9.3626 H 0 0 0 0 0 0 0.3937 3.9363 10.2116 H 0 0 0 0 0 0 1.6960 1.9723 10.9619 H 0 0 0 0 0 0 4.0386 1.6564 10.2013 H 0 0 0 0 0 0 5.0939 3.3178 8.6865 H 0 0 0 0 0 0 3.8171 5.2918 7.9154 H 0 0 0 0 0 0 -3.6998 6.1102 2.8723 H 0 0 0 0 0 0 0.2560 5.5587 7.4276 N 0 3 0 0 0 0 -0.1950 4.7183 7.7615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 48 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863204 > 9_R_23_7_11_10 > 29.4777 > 4.6182e-05 > 1 > 9_R_23_7_11_10 > 9_R_23_7_11_10 > ZINC03863204-2301 $$$$ ZINC03863205 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.5849 0.2950 0.3145 C 0 0 0 0 0 0 -0.2673 1.6700 0.1484 O 0 0 0 0 0 0 1.0553 2.0445 0.2246 C 0 0 0 0 0 0 2.1350 1.1415 0.3824 C 0 0 0 0 0 0 3.4577 1.6203 0.4447 C 0 0 0 0 0 0 3.7175 3.0002 0.3506 C 0 0 0 0 0 0 2.6502 3.9124 0.1946 C 0 0 0 0 0 0 1.3288 3.4230 0.1330 C 0 0 0 0 0 0 2.8941 5.4098 0.0817 C 0 0 2 0 0 0 2.1008 5.9089 0.6427 H 0 0 0 0 0 0 2.8662 5.9010 -1.3858 C 0 0 0 0 0 0 3.9762 5.2683 -2.2541 C 0 0 0 0 0 0 3.9639 5.8099 -3.6914 C 0 0 0 0 0 0 2.9519 7.9229 -2.9385 C 0 0 0 0 0 0 2.9426 7.4389 -1.4800 C 0 0 0 0 0 0 4.2070 7.8706 -5.0645 C 0 0 0 0 0 0 5.5579 7.5272 -5.6623 C 0 0 0 0 0 0 6.7139 8.2191 -5.2385 C 0 0 0 0 0 0 7.9716 7.8893 -5.7791 C 0 0 0 0 0 0 8.0790 6.8717 -6.7456 C 0 0 0 0 0 0 6.9281 6.1858 -7.1771 C 0 0 0 0 0 0 5.6688 6.5131 -6.6391 C 0 0 0 0 0 0 4.1204 5.8098 0.6552 O 0 0 0 0 0 0 -1.6661 0.1664 0.2640 H 0 0 0 0 0 0 -0.1439 -0.3144 -0.4754 H 0 0 0 0 0 0 -0.2545 -0.0769 1.2854 H 0 0 0 0 0 0 1.9754 0.0765 0.4583 H 0 0 0 0 0 0 4.2750 0.9236 0.5666 H 0 0 0 0 0 0 4.7398 3.3484 0.3943 H 0 0 0 0 0 0 0.5012 4.1075 0.0168 H 0 0 0 0 0 0 1.9048 5.5975 -1.8054 H 0 0 0 0 0 0 4.9533 5.4499 -1.8029 H 0 0 0 0 0 0 3.8588 4.1837 -2.2804 H 0 0 0 0 0 0 3.0545 5.4917 -4.2047 H 0 0 0 0 0 0 4.7999 5.3654 -4.2331 H 0 0 0 0 0 0 1.9967 7.6954 -3.4161 H 0 0 0 0 0 0 3.0573 9.0093 -2.9498 H 0 0 0 0 0 0 2.0993 7.8836 -0.9488 H 0 0 0 0 0 0 3.8383 7.8021 -0.9726 H 0 0 0 0 0 0 3.4005 7.5272 -5.7154 H 0 0 0 0 0 0 4.1302 8.9589 -5.0260 H 0 0 0 0 0 0 6.6552 9.0124 -4.5063 H 0 0 0 0 0 0 8.8585 8.4201 -5.4602 H 0 0 0 0 0 0 9.0450 6.6228 -7.1636 H 0 0 0 0 0 0 7.0156 5.4117 -7.9274 H 0 0 0 0 0 0 4.7970 5.9784 -6.9903 H 0 0 0 0 0 0 4.1224 5.5230 1.5595 H 0 0 0 0 0 0 4.0606 7.2949 -3.7037 N 0 3 0 0 0 0 4.9181 7.5242 -3.2193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 48 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863205 > 9_S_23_7_11_10 > 27.6969 > 9.02712e-05 > 1 > 9_S_23_7_11_10 > 9_S_23_7_11_10 > ZINC03863205-2302 $$$$ ZINC03863207 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.7918 6.0160 1.9836 C 0 0 0 0 0 0 -0.1032 4.9529 2.8482 C 0 0 0 0 0 0 -0.6654 3.5600 2.6052 C 0 0 0 0 0 0 -1.6452 3.0549 3.4826 C 0 0 0 0 0 0 -2.1769 1.7589 3.3063 C 0 0 0 0 0 0 -3.1940 1.1850 4.2069 C 0 0 0 0 0 0 -3.6908 -0.0368 3.9291 C 0 0 0 0 0 0 -3.2163 -0.8560 2.7949 C 0 0 0 0 0 0 -3.6446 -1.9818 2.5650 O 0 0 0 0 0 0 -2.2498 -0.2935 2.0108 O 0 0 0 0 0 0 -1.7436 0.9711 2.2165 C 0 0 0 0 0 0 -0.7778 1.4802 1.3149 C 0 0 0 0 0 0 -0.2299 2.7665 1.5223 C 0 0 0 0 0 0 0.7397 3.2265 0.6744 O 0 0 0 0 0 0 -0.3220 0.6628 0.1110 C 0 0 0 0 0 0 1.6249 -0.3849 1.2767 C 0 0 0 0 0 0 2.9436 -0.9830 0.7922 C 0 0 0 0 0 0 2.6923 -1.2083 -0.6967 C 0 0 0 0 0 0 1.7356 -0.0783 -1.1022 C 0 0 0 0 0 0 -3.7566 1.9367 5.3406 C 0 0 0 0 0 0 -2.9319 2.3012 6.4262 C 0 0 0 0 0 0 -3.4730 3.0171 7.5119 C 0 0 0 0 0 0 -4.8376 3.3663 7.5159 C 0 0 0 0 0 0 -5.6630 2.9980 6.4356 C 0 0 0 0 0 0 -5.1249 2.2818 5.3487 C 0 0 0 0 0 0 -0.3787 7.0058 2.1818 H 0 0 0 0 0 0 -0.6748 5.8148 0.9188 H 0 0 0 0 0 0 -1.8609 6.0605 2.1966 H 0 0 0 0 0 0 -0.2266 5.2119 3.9013 H 0 0 0 0 0 0 0.9731 4.9574 2.6729 H 0 0 0 0 0 0 -1.9885 3.6746 4.2990 H 0 0 0 0 0 0 -4.4602 -0.4680 4.5538 H 0 0 0 0 0 0 0.8807 4.1616 0.7871 H 0 0 0 0 0 0 -0.5790 1.2306 -0.7848 H 0 0 0 0 0 0 -0.8404 -0.2929 0.0268 H 0 0 0 0 0 0 1.7405 0.1968 2.1929 H 0 0 0 0 0 0 0.9135 -1.1882 1.4805 H 0 0 0 0 0 0 3.2136 -1.8993 1.3205 H 0 0 0 0 0 0 3.7569 -0.2683 0.9318 H 0 0 0 0 0 0 2.2064 -2.1749 -0.8439 H 0 0 0 0 0 0 3.6127 -1.2149 -1.2835 H 0 0 0 0 0 0 0.9819 -0.4437 -1.8027 H 0 0 0 0 0 0 2.2769 0.7294 -1.5980 H 0 0 0 0 0 0 -1.8863 2.0296 6.4338 H 0 0 0 0 0 0 -2.8443 3.2951 8.3458 H 0 0 0 0 0 0 -5.2533 3.9132 8.3507 H 0 0 0 0 0 0 -6.7107 3.2638 6.4430 H 0 0 0 0 0 0 -5.7659 2.0040 4.5241 H 0 0 0 0 0 0 1.1414 0.4465 0.1513 N 0 3 0 0 0 0 1.5127 1.3835 0.2872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863207 > 38.6564 > 9.22336e-05 > 1 > ZINC03863207-2303 $$$$ ZINC03863209 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.8841 -0.6897 -3.5213 C 0 0 0 0 0 0 -6.0273 -0.7724 -2.3339 C 0 0 0 0 0 0 -4.1516 0.4887 -1.3456 C 0 0 0 0 0 0 -3.1416 1.6437 -1.5559 C 0 0 0 0 0 0 -2.5682 2.1047 -0.2941 N 0 0 0 0 0 0 -1.3159 2.6142 -0.1622 C 0 0 0 0 0 0 -1.1173 4.0137 0.0136 C 0 0 0 0 0 0 -2.1952 4.9345 0.0351 C 0 0 0 0 0 0 -1.9565 6.3139 0.2112 C 0 0 0 0 0 0 -0.6426 6.7953 0.3639 C 0 0 0 0 0 0 0.4403 5.8940 0.3380 C 0 0 0 0 0 0 0.2059 4.5137 0.1655 C 0 0 0 0 0 0 1.1142 2.3220 -0.0063 C 0 0 0 0 0 0 -0.1774 1.7643 -0.1752 C 0 0 0 0 0 0 -0.2839 0.2430 -0.2851 C 0 0 0 0 0 0 0.9415 -0.4041 -0.9579 C 0 0 0 0 0 0 2.2617 0.1560 -0.4555 C 0 0 0 0 0 0 2.3379 1.4921 0.0031 C 0 0 0 0 0 0 3.5861 1.9690 0.4728 C 0 0 0 0 0 0 4.7275 1.1432 0.4686 C 0 0 0 0 0 0 4.6468 -0.1870 -0.0044 C 0 0 0 0 0 0 3.4067 -0.6664 -0.4621 C 0 0 0 0 0 0 5.7053 -1.0647 -0.0490 O 0 0 0 0 0 0 6.9725 -0.6212 0.4169 C 0 0 0 0 0 0 -3.4802 -1.5908 -3.0558 H 0 0 0 0 0 0 -4.4024 -0.9925 -4.4333 H 0 0 0 0 0 0 -3.0465 -0.0628 -3.8282 H 0 0 0 0 0 0 -6.7475 -0.2087 -1.7383 H 0 0 0 0 0 0 -6.5280 -1.0500 -3.2635 H 0 0 0 0 0 0 -5.7913 -1.6919 -1.7944 H 0 0 0 0 0 0 -3.6675 -0.3584 -0.8548 H 0 0 0 0 0 0 -4.9251 0.8340 -0.6563 H 0 0 0 0 0 0 -3.6357 2.4910 -2.0354 H 0 0 0 0 0 0 -2.3337 1.3410 -2.2238 H 0 0 0 0 0 0 -3.2324 2.5476 0.3319 H 0 0 0 0 0 0 -3.2161 4.6080 -0.0867 H 0 0 0 0 0 0 -2.7829 7.0161 0.2307 H 0 0 0 0 0 0 -0.4688 7.8569 0.4997 H 0 0 0 0 0 0 1.4380 6.2969 0.4576 H 0 0 0 0 0 0 -0.3686 -0.1400 0.7332 H 0 0 0 0 0 0 -1.1834 -0.0771 -0.8042 H 0 0 0 0 0 0 0.9153 -1.4869 -0.8208 H 0 0 0 0 0 0 0.9075 -0.2293 -2.0343 H 0 0 0 0 0 0 3.6998 2.9695 0.8600 H 0 0 0 0 0 0 5.6581 1.5492 0.8375 H 0 0 0 0 0 0 3.3478 -1.6850 -0.8201 H 0 0 0 0 0 0 6.9355 -0.3422 1.4708 H 0 0 0 0 0 0 7.6959 -1.4306 0.3170 H 0 0 0 0 0 0 7.3407 0.2224 -0.1684 H 0 0 0 0 0 0 -4.8051 0.0273 -2.6028 N 0 3 0 0 0 0 -5.1261 0.8518 -3.0942 H 0 0 0 0 0 0 1.2427 3.6561 0.1435 N 0 3 0 0 0 0 2.1873 4.0252 0.2472 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 50 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 52 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 52 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03863209 > 131.923 > 9.07531e-05 > 1 > ZINC03863209-2304 $$$$ ZINC03863214 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.0263 1.9716 -0.4668 C 0 0 0 0 0 0 1.3043 2.5498 -0.3530 C 0 0 0 0 0 0 2.4498 1.7310 -0.3334 C 0 0 0 0 0 0 2.3278 0.3253 -0.4315 C 0 0 0 0 0 0 1.0400 -0.2459 -0.5414 C 0 0 0 0 0 0 -0.1053 0.5735 -0.5602 C 0 0 0 0 0 0 3.5543 -0.5875 -0.4015 C 0 0 0 0 0 0 4.3076 -0.5203 0.9284 C 0 0 0 0 0 0 5.2437 0.5057 1.2018 C 0 0 0 0 0 0 5.9233 0.5406 2.4348 C 0 0 0 0 0 0 5.6723 -0.4465 3.4060 C 0 0 0 0 0 0 4.7384 -1.4666 3.1452 C 0 0 0 0 0 0 4.0581 -1.5021 1.9126 C 0 0 0 0 0 0 4.4857 -0.4447 -1.6230 C 0 0 0 0 0 0 4.3605 0.4384 -2.4732 O 0 0 0 0 0 0 5.4467 -1.3946 -1.6575 O 0 0 0 0 0 0 6.4553 -1.3449 -2.6522 C 0 0 0 0 0 0 6.0027 -2.0908 -3.9209 C 0 0 0 0 0 0 7.1391 -2.1491 -4.9565 C 0 0 0 0 0 0 8.8312 -2.0510 -3.1593 C 0 0 0 0 0 0 7.7268 -1.9977 -2.0892 C 0 0 0 0 0 0 9.4278 -3.1029 -5.3613 C 0 0 0 0 0 0 9.8335 -1.9522 -6.3090 C 0 0 0 0 0 0 10.3232 -0.8619 -5.5610 O 0 0 0 0 0 0 -0.8525 2.6003 -0.4790 H 0 0 0 0 0 0 1.4057 3.6230 -0.2788 H 0 0 0 0 0 0 3.4220 2.1921 -0.2475 H 0 0 0 0 0 0 0.9188 -1.3172 -0.6073 H 0 0 0 0 0 0 -1.0875 0.1303 -0.6424 H 0 0 0 0 0 0 3.1718 -1.6052 -0.4759 H 0 0 0 0 0 0 5.4423 1.2782 0.4731 H 0 0 0 0 0 0 6.6304 1.3312 2.6414 H 0 0 0 0 0 0 6.1869 -0.4147 4.3560 H 0 0 0 0 0 0 4.5363 -2.2169 3.8965 H 0 0 0 0 0 0 3.3343 -2.2840 1.7324 H 0 0 0 0 0 0 6.6866 -0.3069 -2.9012 H 0 0 0 0 0 0 5.6721 -3.0985 -3.6641 H 0 0 0 0 0 0 5.1364 -1.5884 -4.3559 H 0 0 0 0 0 0 7.3658 -1.1371 -5.2985 H 0 0 0 0 0 0 6.8077 -2.7143 -5.8291 H 0 0 0 0 0 0 9.1262 -1.0305 -3.4041 H 0 0 0 0 0 0 9.7144 -2.5416 -2.7473 H 0 0 0 0 0 0 8.0764 -1.4312 -1.2238 H 0 0 0 0 0 0 7.5038 -3.0014 -1.7235 H 0 0 0 0 0 0 10.3083 -3.4780 -4.8363 H 0 0 0 0 0 0 9.0755 -3.9366 -5.9710 H 0 0 0 0 0 0 10.6234 -2.2953 -6.9802 H 0 0 0 0 0 0 9.0087 -1.6298 -6.9465 H 0 0 0 0 0 0 10.7477 -0.2405 -6.1439 H 0 0 0 0 0 0 8.3569 -2.7748 -4.3734 N 0 3 0 0 0 0 8.0639 -3.6782 -4.0288 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 50 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863214 > 64.2107 > 6.0825e-05 > 1 > ZINC03863214-2305 $$$$ ZINC03863216 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.8031 1.9921 -0.6665 C 0 0 0 0 0 0 -0.6728 1.5956 -0.5364 C 0 0 0 0 0 0 -0.8243 0.1853 -0.6349 O 0 0 0 0 0 0 -0.7707 -0.6033 0.4541 C 0 0 0 0 0 0 -0.5967 -0.1364 1.5867 O 0 0 0 0 0 0 -0.9430 -2.0494 0.1792 C 0 0 0 0 0 0 -1.0869 -2.6605 -1.1287 C 0 0 0 0 0 0 -1.2372 -4.0248 -1.0594 C 0 0 0 0 0 0 -1.2001 -4.5944 0.5746 S 0 0 0 0 0 0 -0.9787 -2.9794 1.2122 C 0 0 0 0 0 0 -0.8608 -2.7085 2.5450 N 0 0 0 0 0 0 -0.8989 -3.5338 3.6033 C 0 0 0 0 0 0 -1.0512 -4.7528 3.5663 O 0 0 0 0 0 0 -0.7315 -2.9012 4.9775 C 0 0 0 0 0 0 -0.6537 -3.5840 7.3801 C 0 0 0 0 0 0 -1.0809 -4.6814 8.2885 C 0 0 0 0 0 0 -0.4675 -5.3844 9.2879 C 0 0 0 0 0 0 -1.4235 -6.3297 9.7526 C 0 0 0 0 0 0 -2.5466 -6.1387 8.9994 C 0 0 0 0 0 0 -2.3501 -5.1395 8.0947 O 0 0 0 0 0 0 -1.4156 -5.0025 -2.1771 C 0 0 0 0 0 0 -1.0797 -1.9464 -2.4584 C 0 0 0 0 0 0 1.4009 1.5726 0.1428 H 0 0 0 0 0 0 1.2213 1.6435 -1.6112 H 0 0 0 0 0 0 0.9157 3.0760 -0.6338 H 0 0 0 0 0 0 -1.2424 2.0527 -1.3458 H 0 0 0 0 0 0 -1.0976 1.9783 0.3930 H 0 0 0 0 0 0 -0.7207 -1.7209 2.7322 H 0 0 0 0 0 0 0.2926 -2.5368 5.0732 H 0 0 0 0 0 0 -1.4098 -2.0543 5.0938 H 0 0 0 0 0 0 0.4225 -3.4232 7.4605 H 0 0 0 0 0 0 -1.1463 -2.6549 7.6710 H 0 0 0 0 0 0 0.5412 -5.2427 9.6524 H 0 0 0 0 0 0 -1.3070 -7.0599 10.5426 H 0 0 0 0 0 0 -3.5227 -6.6068 8.9819 H 0 0 0 0 0 0 -0.5541 -4.9921 -2.8452 H 0 0 0 0 0 0 -1.5285 -6.0196 -1.8004 H 0 0 0 0 0 0 -2.3046 -4.7675 -2.7628 H 0 0 0 0 0 0 -0.1563 -1.3852 -2.6031 H 0 0 0 0 0 0 -1.1612 -2.6267 -3.3052 H 0 0 0 0 0 0 -1.9142 -1.2494 -2.5389 H 0 0 0 0 0 0 -1.0113 -3.9319 5.9969 N 0 3 0 0 0 0 -0.5238 -4.7692 5.7003 H 0 0 0 0 0 0 -1.9921 -4.1733 5.9579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 42 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03863216 > -20.3587 > 4.7684e-05 > 1 > ZINC03863216-2306 $$$$ ZINC03863217 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 11.9782 2.2742 -2.7725 C 0 0 0 0 0 0 12.0587 3.2856 -1.7954 C 0 0 0 0 0 0 11.4446 3.1034 -0.5407 C 0 0 0 0 0 0 10.7441 1.9134 -0.2604 C 0 0 0 0 0 0 10.6718 0.8981 -1.2385 C 0 0 0 0 0 0 11.2860 1.0796 -2.4934 C 0 0 0 0 0 0 10.1580 1.7523 0.9686 O 0 0 0 0 0 0 8.8011 1.5624 1.0072 C 0 0 0 0 0 0 7.9154 2.4900 0.4213 C 0 0 0 0 0 0 6.5241 2.2825 0.4829 C 0 0 0 0 0 0 6.0002 1.1379 1.1333 C 0 0 0 0 0 0 6.8929 0.2232 1.7332 C 0 0 0 0 0 0 8.2836 0.4338 1.6687 C 0 0 0 0 0 0 4.6094 0.8647 1.2591 N 0 0 0 0 0 0 3.5874 1.3608 0.5418 C 0 0 0 0 0 0 3.6883 2.1444 -0.4002 O 0 0 0 0 0 0 2.1826 0.8967 0.9020 C 0 0 0 0 0 0 -0.1509 1.1548 0.0001 C 0 0 0 0 0 0 -0.8925 1.1836 1.3562 C 0 0 0 0 0 0 -2.3313 0.6576 1.2222 C 0 0 0 0 0 0 -3.1148 1.4339 0.1529 C 0 0 0 0 0 0 -2.3838 1.4100 -1.1979 C 0 0 0 0 0 0 -0.9466 1.9393 -1.0639 C 0 0 0 0 0 0 12.4532 2.4124 -3.7336 H 0 0 0 0 0 0 12.5960 4.1991 -2.0061 H 0 0 0 0 0 0 11.5117 3.8767 0.2106 H 0 0 0 0 0 0 10.1471 -0.0212 -1.0245 H 0 0 0 0 0 0 11.2308 0.3008 -3.2400 H 0 0 0 0 0 0 8.3074 3.3656 -0.0760 H 0 0 0 0 0 0 5.8876 3.0265 0.0295 H 0 0 0 0 0 0 6.5292 -0.6541 2.2477 H 0 0 0 0 0 0 8.9621 -0.2705 2.1282 H 0 0 0 0 0 0 4.3883 0.1707 1.9575 H 0 0 0 0 0 0 2.0034 1.0196 1.9710 H 0 0 0 0 0 0 2.0921 -0.1628 0.6570 H 0 0 0 0 0 0 -0.0765 0.1186 -0.3369 H 0 0 0 0 0 0 -0.3707 0.5797 2.0997 H 0 0 0 0 0 0 -0.9237 2.2011 1.7503 H 0 0 0 0 0 0 -2.8475 0.7304 2.1812 H 0 0 0 0 0 0 -2.3184 -0.4034 0.9662 H 0 0 0 0 0 0 -3.2633 2.4657 0.4768 H 0 0 0 0 0 0 -4.1136 1.0074 0.0418 H 0 0 0 0 0 0 -2.9363 2.0071 -1.9258 H 0 0 0 0 0 0 -2.3723 0.3913 -1.5898 H 0 0 0 0 0 0 -0.9850 2.9994 -0.8059 H 0 0 0 0 0 0 -0.4539 1.8763 -2.0360 H 0 0 0 0 0 0 1.2198 1.6979 0.1149 N 0 3 0 0 0 0 1.6523 1.7645 -0.8012 H 0 0 0 0 0 0 1.2127 2.6405 0.4769 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 47 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03863217 > 9.76829 > 5.96447e-05 > 1 > ZINC03863217-2307 $$$$ ZINC03863228 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.0964 -1.4760 11.8871 C 0 0 0 0 0 0 -3.4667 -0.1227 12.0125 C 0 0 0 0 0 0 -4.2716 0.4817 11.0269 C 0 0 0 0 0 0 -4.7043 -0.2621 9.9111 C 0 0 0 0 0 0 -4.3386 -1.6202 9.7919 C 0 0 0 0 0 0 -3.5338 -2.2252 10.7773 C 0 0 0 0 0 0 -5.4920 0.3418 8.9652 O 0 0 0 0 0 0 -5.0116 0.4051 7.6831 C 0 0 0 0 0 0 -3.7672 1.0029 7.3967 C 0 0 0 0 0 0 -3.2975 1.0690 6.0709 C 0 0 0 0 0 0 -4.0705 0.5333 5.0113 C 0 0 0 0 0 0 -5.3239 -0.0469 5.3040 C 0 0 0 0 0 0 -5.7897 -0.1118 6.6312 C 0 0 0 0 0 0 -3.6792 0.5774 3.6441 N 0 0 0 0 0 0 -2.4519 0.7567 3.1269 C 0 0 0 0 0 0 -1.4171 0.9104 3.7740 O 0 0 0 0 0 0 -2.3171 0.7581 1.6081 C 0 0 0 0 0 0 -0.2847 -0.5733 1.0504 C 0 0 0 0 0 0 -0.2810 -1.0330 -0.4203 C 0 0 0 0 0 0 0.9926 -0.6101 -1.1718 C 0 0 0 0 0 0 1.0944 0.8952 -1.4550 C 0 0 0 0 0 0 0.9477 1.7913 -0.2125 C 0 0 0 0 0 0 -0.4994 1.8549 0.3143 C 0 0 0 0 0 0 -2.4825 -1.9406 12.6458 H 0 0 0 0 0 0 -3.1379 0.4506 12.8673 H 0 0 0 0 0 0 -4.5606 1.5178 11.1265 H 0 0 0 0 0 0 -4.6782 -2.1981 8.9453 H 0 0 0 0 0 0 -3.2563 -3.2653 10.6852 H 0 0 0 0 0 0 -3.1723 1.4148 8.1994 H 0 0 0 0 0 0 -2.3454 1.5477 5.9015 H 0 0 0 0 0 0 -5.9461 -0.4537 4.5203 H 0 0 0 0 0 0 -6.7493 -0.5583 6.8495 H 0 0 0 0 0 0 -4.4327 0.4093 2.9943 H 0 0 0 0 0 0 -2.8207 1.6518 1.2353 H 0 0 0 0 0 0 -2.8200 -0.1043 1.1671 H 0 0 0 0 0 0 -0.8216 -1.3030 1.6596 H 0 0 0 0 0 0 0.7328 -0.5857 1.4447 H 0 0 0 0 0 0 -0.3100 -2.1243 -0.4296 H 0 0 0 0 0 0 -1.1805 -0.7152 -0.9498 H 0 0 0 0 0 0 1.8758 -0.9414 -0.6222 H 0 0 0 0 0 0 1.0336 -1.1415 -2.1247 H 0 0 0 0 0 0 2.0651 1.0894 -1.9159 H 0 0 0 0 0 0 0.3587 1.1795 -2.2096 H 0 0 0 0 0 0 1.6579 1.5148 0.5683 H 0 0 0 0 0 0 1.2341 2.8009 -0.5138 H 0 0 0 0 0 0 -0.6457 2.8083 0.8255 H 0 0 0 0 0 0 -1.1931 1.8587 -0.5286 H 0 0 0 0 0 0 -0.8693 0.7789 1.2746 N 0 3 0 0 0 0 -0.4942 1.0557 2.1828 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863228 > 29.7486 > 0.000122273 > 1 > ZINC03863228-2308 $$$$ ZINC03863235 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.7797 12.2736 -1.8180 C 0 0 0 0 0 0 3.2975 10.9095 -1.3041 C 0 0 0 0 0 0 4.3752 9.8274 -1.4752 C 0 0 0 0 0 0 3.8749 8.4595 -0.9826 C 0 0 0 0 0 0 1.5432 9.0738 -1.5330 C 0 0 0 0 0 0 2.0111 10.4593 -2.0148 C 0 0 0 0 0 0 2.2502 6.6285 -1.4009 C 0 0 1 0 0 0 2.6648 6.3496 -0.4329 H 0 0 0 0 0 0 0.7474 6.3459 -1.3679 C 0 0 0 0 0 0 0.0150 6.1137 -2.5575 C 0 0 0 0 0 0 -1.3685 5.8609 -2.4997 C 0 0 0 0 0 0 -2.0308 5.8385 -1.2586 C 0 0 0 0 0 0 -1.3103 6.0685 -0.0722 C 0 0 0 0 0 0 0.0732 6.3221 -0.1258 C 0 0 0 0 0 0 2.9711 5.8689 -2.4898 C 0 0 0 0 0 0 3.4628 6.4269 -3.5940 N 0 0 0 0 0 0 4.0087 5.3679 -4.2846 N 0 0 0 0 0 0 3.8456 4.2503 -3.6400 N 0 0 0 0 0 0 3.1907 4.5425 -2.4913 N 0 0 0 0 0 0 2.8384 3.4803 -1.5595 C 0 0 0 0 0 0 3.2301 3.8316 -0.1342 C 0 0 0 0 0 0 2.2529 3.8555 0.8841 C 0 0 0 0 0 0 2.6083 4.2260 2.1952 C 0 0 0 0 0 0 3.9414 4.5652 2.4953 C 0 0 0 0 0 0 4.9226 4.5252 1.4864 C 0 0 0 0 0 0 4.5697 4.1557 0.1745 C 0 0 0 0 0 0 4.0164 12.2460 -2.8827 H 0 0 0 0 0 0 3.0211 13.0438 -1.6704 H 0 0 0 0 0 0 4.6770 12.6015 -1.2909 H 0 0 0 0 0 0 3.0832 11.0194 -0.2388 H 0 0 0 0 0 0 5.2740 10.1087 -0.9228 H 0 0 0 0 0 0 4.6761 9.7588 -2.5227 H 0 0 0 0 0 0 3.7024 8.4941 0.0950 H 0 0 0 0 0 0 4.6579 7.7169 -1.1496 H 0 0 0 0 0 0 0.6653 8.8043 -2.1217 H 0 0 0 0 0 0 1.2235 9.1274 -0.4906 H 0 0 0 0 0 0 1.2186 11.1908 -1.8441 H 0 0 0 0 0 0 2.1713 10.4401 -3.0948 H 0 0 0 0 0 0 0.4931 6.1238 -3.5285 H 0 0 0 0 0 0 -1.9275 5.6805 -3.4084 H 0 0 0 0 0 0 -3.0937 5.6411 -1.2167 H 0 0 0 0 0 0 -1.8248 6.0456 0.8793 H 0 0 0 0 0 0 0.6062 6.4888 0.8007 H 0 0 0 0 0 0 3.3447 2.5579 -1.8508 H 0 0 0 0 0 0 1.7664 3.2933 -1.6373 H 0 0 0 0 0 0 1.2267 3.5858 0.6719 H 0 0 0 0 0 0 1.8623 4.2320 2.9783 H 0 0 0 0 0 0 4.2169 4.8305 3.5070 H 0 0 0 0 0 0 5.9512 4.7580 1.7267 H 0 0 0 0 0 0 5.3361 4.1110 -0.5884 H 0 0 0 0 0 0 2.6220 8.0531 -1.6796 N 0 3 0 0 0 0 2.8562 8.0126 -2.6687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 51 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 7 51 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03863235 > 7_S_51_15_9_8 > 33.0922 > 9.55415e-05 > 1 > 7_S_51_15_9_8 > 7_S_51_15_9_8 > ZINC03863235-2309 $$$$ ZINC03863237 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.6531 -1.0130 -1.7442 C 0 0 0 0 0 0 2.2604 -1.2800 -0.3507 C 0 0 0 0 0 0 3.6689 -1.8803 -0.5898 C 0 0 0 0 0 0 1.4175 -2.3272 0.4033 C 0 0 0 0 0 0 2.3406 -0.0427 0.4573 N 0 0 0 0 0 0 1.4721 0.9550 0.7331 C 0 0 0 0 0 0 1.9965 1.8198 1.6000 N 0 0 0 0 0 0 3.2296 1.2958 1.8880 N 0 0 0 0 0 0 3.4275 0.1878 1.2419 N 0 0 0 0 0 0 0.0674 1.0974 0.1969 C 0 0 2 0 0 0 -0.3825 0.1115 0.0852 H 0 0 0 0 0 0 0.0019 1.8209 -1.1508 C 0 0 0 0 0 0 0.8992 2.8689 -1.4704 C 0 0 0 0 0 0 0.8063 3.5295 -2.7097 C 0 0 0 0 0 0 -0.1808 3.1530 -3.6385 C 0 0 0 0 0 0 -1.0768 2.1136 -3.3297 C 0 0 0 0 0 0 -0.9874 1.4502 -2.0914 C 0 0 0 0 0 0 -1.0729 0.9352 2.4118 C 0 0 0 0 0 0 -1.3229 1.7605 3.6788 C 0 0 0 0 0 0 -2.2257 2.9476 3.4067 C 0 0 0 0 0 0 -2.8836 3.5803 4.4814 C 0 0 0 0 0 0 -3.7047 4.6987 4.2475 C 0 0 0 0 0 0 -3.8685 5.1910 2.9398 C 0 0 0 0 0 0 -3.2124 4.5645 1.8636 C 0 0 0 0 0 0 -2.3883 3.4413 2.0886 C 0 0 0 0 0 0 -1.7046 2.7763 0.9009 C 0 0 0 0 0 0 2.1238 -0.1565 -2.2307 H 0 0 0 0 0 0 1.8000 -1.8688 -2.4054 H 0 0 0 0 0 0 0.5796 -0.8486 -1.7201 H 0 0 0 0 0 0 4.1540 -2.1780 0.3415 H 0 0 0 0 0 0 3.6283 -2.7731 -1.2152 H 0 0 0 0 0 0 4.3291 -1.1680 -1.0876 H 0 0 0 0 0 0 0.3903 -2.0062 0.5656 H 0 0 0 0 0 0 1.3762 -3.2684 -0.1476 H 0 0 0 0 0 0 1.8509 -2.5492 1.3803 H 0 0 0 0 0 0 1.6725 3.1856 -0.7826 H 0 0 0 0 0 0 1.4962 4.3265 -2.9543 H 0 0 0 0 0 0 -0.2470 3.6600 -4.5920 H 0 0 0 0 0 0 -1.8299 1.8255 -4.0511 H 0 0 0 0 0 0 -1.6862 0.6515 -1.8836 H 0 0 0 0 0 0 -1.9836 0.4088 2.1191 H 0 0 0 0 0 0 -0.3254 0.1716 2.6345 H 0 0 0 0 0 0 -1.7686 1.1320 4.4523 H 0 0 0 0 0 0 -0.3803 2.1315 4.0864 H 0 0 0 0 0 0 -2.7619 3.2191 5.4938 H 0 0 0 0 0 0 -4.2079 5.1833 5.0731 H 0 0 0 0 0 0 -4.4996 6.0518 2.7651 H 0 0 0 0 0 0 -3.3536 4.9572 0.8659 H 0 0 0 0 0 0 -1.2926 3.5698 0.2749 H 0 0 0 0 0 0 -2.4676 2.2603 0.3156 H 0 0 0 0 0 0 -0.6334 1.8233 1.3036 N 0 3 2 0 0 0 0.1136 2.3925 1.6930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 51 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03863237 > 10_S_51_6_12_11 > 51_R_10_26_18_52 > 29.9696 > 0.000107461 > 1 > 10_S_51_6_12_11 > 51_R_10_26_18_52 > 10_S_51_6_12_11 > 51_R_10_26_18_52 > ZINC03863237-2310 $$$$ ZINC03863280 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.0985 -0.5243 -1.6177 C 0 0 0 0 0 0 -2.4908 -0.4136 -0.2104 C 0 0 0 0 0 0 -1.0787 -0.7767 -0.1767 N 0 0 0 0 0 0 0.0117 0.0200 -0.0741 C 0 0 0 0 0 0 1.1551 -0.6737 -0.0234 N 0 0 0 0 0 0 0.8042 -1.9978 -0.0987 N 0 0 0 0 0 0 -0.5257 -2.0058 -0.1787 C 0 0 0 0 0 0 -1.4819 -3.4923 -0.2625 S 0 0 0 0 0 0 -0.1320 -4.7041 -0.2097 C 0 0 0 0 0 0 -0.6691 -6.1426 -0.2580 C 0 0 0 0 0 0 1.2899 -7.2975 -1.2723 C 0 0 0 0 0 0 2.4431 -8.2794 -0.9989 C 0 0 0 0 0 0 1.9134 -9.6485 -0.5528 C 0 0 0 0 0 0 0.9739 -9.4853 0.6491 C 0 0 0 0 0 0 -0.1507 -8.4809 0.3418 C 0 0 0 0 0 0 -0.0069 1.4777 0.0062 C 0 0 0 0 0 0 0.6058 2.1229 1.1012 C 0 0 0 0 0 0 0.5889 3.5279 1.1975 C 0 0 0 0 0 0 -0.0346 4.2960 0.1970 C 0 0 0 0 0 0 -0.6398 3.6592 -0.9047 C 0 0 0 0 0 0 -0.6239 2.2533 -0.9997 C 0 0 0 0 0 0 -0.0429 5.6539 0.3049 O 0 0 0 0 0 0 -2.5817 0.1130 -2.3345 H 0 0 0 0 0 0 -3.0580 -1.5467 -1.9937 H 0 0 0 0 0 0 -4.1465 -0.2225 -1.6083 H 0 0 0 0 0 0 -3.0304 -1.0608 0.4821 H 0 0 0 0 0 0 -2.6104 0.6003 0.1727 H 0 0 0 0 0 0 0.5318 -4.5015 -1.0509 H 0 0 0 0 0 0 0.4394 -4.5421 0.7060 H 0 0 0 0 0 0 -1.4013 -6.2489 0.5448 H 0 0 0 0 0 0 -1.2111 -6.3178 -1.1894 H 0 0 0 0 0 0 0.7093 -7.6377 -2.1324 H 0 0 0 0 0 0 1.7166 -6.3328 -1.5480 H 0 0 0 0 0 0 3.1091 -7.8740 -0.2349 H 0 0 0 0 0 0 3.0532 -8.3959 -1.8968 H 0 0 0 0 0 0 2.7436 -10.3095 -0.2965 H 0 0 0 0 0 0 1.3842 -10.1303 -1.3773 H 0 0 0 0 0 0 1.5431 -9.1586 1.5214 H 0 0 0 0 0 0 0.5458 -10.4537 0.9157 H 0 0 0 0 0 0 -0.7695 -8.3599 1.2331 H 0 0 0 0 0 0 -0.8025 -8.8786 -0.4391 H 0 0 0 0 0 0 1.0925 1.5393 1.8694 H 0 0 0 0 0 0 1.0583 4.0187 2.0383 H 0 0 0 0 0 0 -1.1148 4.2390 -1.6826 H 0 0 0 0 0 0 -1.0779 1.7740 -1.8530 H 0 0 0 0 0 0 -0.4465 6.1045 -0.4209 H 0 0 0 0 0 0 0.3992 -7.1638 -0.0838 N 0 3 0 0 0 0 0.9789 -6.8455 0.6812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03863280 > 45.723 > 7.88283e-05 > 1 > ZINC03863280-2311 $$$$ ZINC03863312 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.4043 3.4168 2.9839 C 0 0 0 0 0 0 4.7803 3.7083 1.6583 C 0 0 0 0 0 0 3.8340 4.2335 0.7572 C 0 0 0 0 0 0 2.5074 4.4655 1.1782 C 0 0 0 0 0 0 2.1350 4.1762 2.5080 C 0 0 0 0 0 0 3.0826 3.6527 3.4094 C 0 0 0 0 0 0 1.4784 5.0137 0.1980 C 0 0 0 0 0 0 1.2204 4.1722 -0.9782 N 0 0 0 0 0 0 0.5953 4.5894 -2.1073 C 0 0 0 0 0 0 -0.1878 5.7673 -2.1156 C 0 0 0 0 0 0 -0.8297 6.1943 -3.2945 C 0 0 0 0 0 0 -0.6927 5.4523 -4.4820 C 0 0 0 0 0 0 0.0886 4.2823 -4.4889 C 0 0 0 0 0 0 0.7284 3.8545 -3.3091 C 0 0 0 0 0 0 1.2600 2.7947 -0.6842 N 0 0 0 0 0 0 0.2607 2.1536 -0.0597 C 0 0 0 0 0 0 -0.8095 2.6766 0.2556 O 0 0 0 0 0 0 0.4716 0.6947 0.3163 C 0 0 0 0 0 0 -0.6060 -0.4119 2.2610 C 0 0 0 0 0 0 -1.8519 -1.1133 2.8367 C 0 0 0 0 0 0 -1.9715 -2.5820 2.3926 C 0 0 0 0 0 0 -2.3808 -2.7740 0.9255 C 0 0 0 0 0 0 -1.4886 -2.0369 -0.0876 C 0 0 0 0 0 0 -1.6796 -0.5085 -0.0472 C 0 0 0 0 0 0 5.1357 3.0278 3.6786 H 0 0 0 0 0 0 5.7989 3.5413 1.3369 H 0 0 0 0 0 0 4.1269 4.4648 -0.2576 H 0 0 0 0 0 0 1.1252 4.3649 2.8433 H 0 0 0 0 0 0 2.8023 3.4462 4.4326 H 0 0 0 0 0 0 1.8324 5.9902 -0.1374 H 0 0 0 0 0 0 0.5368 5.1930 0.7196 H 0 0 0 0 0 0 -0.3178 6.3562 -1.2203 H 0 0 0 0 0 0 -1.4268 7.0951 -3.2880 H 0 0 0 0 0 0 -1.1817 5.7843 -5.3876 H 0 0 0 0 0 0 0.2031 3.7178 -5.4031 H 0 0 0 0 0 0 1.3363 2.9637 -3.3433 H 0 0 0 0 0 0 2.1554 2.3634 -0.8719 H 0 0 0 0 0 0 0.7694 0.1071 -0.5536 H 0 0 0 0 0 0 1.2955 0.6568 1.0314 H 0 0 0 0 0 0 0.2293 -1.1144 2.2401 H 0 0 0 0 0 0 -0.3060 0.3881 2.9406 H 0 0 0 0 0 0 -2.7678 -0.5563 2.6335 H 0 0 0 0 0 0 -1.7556 -1.1172 3.9242 H 0 0 0 0 0 0 -2.7134 -3.0798 3.0204 H 0 0 0 0 0 0 -1.0349 -3.1081 2.5864 H 0 0 0 0 0 0 -3.4217 -2.4735 0.7918 H 0 0 0 0 0 0 -2.3612 -3.8425 0.7015 H 0 0 0 0 0 0 -1.7786 -2.3837 -1.0813 H 0 0 0 0 0 0 -0.4408 -2.3199 0.0233 H 0 0 0 0 0 0 -2.7175 -0.2710 0.1921 H 0 0 0 0 0 0 -1.5289 -0.0940 -1.0460 H 0 0 0 0 0 0 -0.7917 0.1996 0.9168 N 0 3 0 0 0 0 -1.2601 1.0950 1.0637 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03863312 > 27.9118 > 0.000110208 > 1 > ZINC03863312-2312 $$$$ ZINC03863361 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.3949 -7.0147 -4.0104 C 0 0 0 0 0 0 4.4553 -6.3415 -4.8119 C 0 0 0 0 0 0 4.2802 -4.9509 -4.6756 C 0 0 0 0 0 0 5.0406 -4.2156 -3.7397 C 0 0 0 0 0 0 5.9822 -4.9034 -2.9371 C 0 0 0 0 0 0 6.1582 -6.2944 -3.0738 C 0 0 0 0 0 0 4.8066 -2.7656 -3.6278 C 0 0 0 0 0 0 5.3591 -1.9361 -2.7238 C 0 0 0 0 0 0 5.0765 -0.4472 -2.6534 C 0 0 0 0 0 0 4.3689 1.3773 -1.1489 C 0 0 0 0 0 0 3.5883 1.7645 0.1258 C 0 0 0 0 0 0 2.2276 1.2111 0.0572 N 0 0 0 0 0 0 2.2394 -0.2513 -0.0668 C 0 0 0 0 0 0 2.9667 -0.6614 -1.3576 C 0 0 0 0 0 0 1.1202 1.9197 -0.2791 C 0 0 0 0 0 0 0.1964 1.3880 -0.8909 O 0 0 0 0 0 0 1.1070 3.3006 0.1788 C 0 0 0 0 0 0 0.2674 4.1992 -0.3704 C 0 0 0 0 0 0 0.1164 5.5843 -0.0492 C 0 0 0 0 0 0 -0.7822 6.4612 -0.6004 C 0 0 0 0 0 0 -0.6796 7.7759 -0.0574 C 0 0 0 0 0 0 0.2950 7.8813 0.9006 C 0 0 0 0 0 0 1.1091 6.3634 1.1603 S 0 0 0 0 0 0 5.5315 -8.0820 -4.1164 H 0 0 0 0 0 0 3.8695 -6.8936 -5.5334 H 0 0 0 0 0 0 3.5525 -4.4562 -5.3029 H 0 0 0 0 0 0 6.5928 -4.3885 -2.2127 H 0 0 0 0 0 0 6.8827 -6.8127 -2.4616 H 0 0 0 0 0 0 4.1233 -2.3536 -4.3583 H 0 0 0 0 0 0 6.0507 -2.3215 -1.9888 H 0 0 0 0 0 0 4.5126 -0.1233 -3.5309 H 0 0 0 0 0 0 6.0371 0.0701 -2.6895 H 0 0 0 0 0 0 3.9408 1.9026 -2.0057 H 0 0 0 0 0 0 5.4018 1.7193 -1.0606 H 0 0 0 0 0 0 3.6208 2.8487 0.2344 H 0 0 0 0 0 0 4.0837 1.3699 1.0146 H 0 0 0 0 0 0 2.7375 -0.6770 0.8057 H 0 0 0 0 0 0 1.2323 -0.6760 -0.0514 H 0 0 0 0 0 0 2.3916 -0.3224 -2.2223 H 0 0 0 0 0 0 3.0008 -1.7505 -1.4159 H 0 0 0 0 0 0 1.7553 3.6162 0.9814 H 0 0 0 0 0 0 -0.3899 3.8588 -1.1605 H 0 0 0 0 0 0 -1.5053 6.2114 -1.3638 H 0 0 0 0 0 0 -1.3181 8.5854 -0.3829 H 0 0 0 0 0 0 0.5792 8.7540 1.4723 H 0 0 0 0 0 0 4.3425 -0.0893 -1.4111 N 0 3 0 0 0 0 4.8503 -0.5156 -0.6483 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863361 > 54.6642 > 6.48292e-05 > 1 > ZINC03863361-2313 $$$$ ZINC03863380 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.9744 16.5895 -2.0204 C 0 0 0 0 0 0 0.3097 15.5849 -2.9404 C 0 0 0 0 0 0 -0.2343 16.0131 -4.1669 C 0 0 0 0 0 0 -0.8560 15.0868 -5.0257 C 0 0 0 0 0 0 -0.9358 13.7305 -4.6514 C 0 0 0 0 0 0 -0.3984 13.2856 -3.4269 C 0 0 0 0 0 0 0.2271 14.2267 -2.5702 C 0 0 0 0 0 0 -0.5231 11.9421 -3.1466 O 0 0 0 0 0 0 0.0028 11.4592 -1.9234 C 0 0 0 0 0 0 -0.2919 9.9533 -1.9167 C 0 0 2 0 0 0 -1.3406 9.7937 -2.1771 H 0 0 0 0 0 0 0.0390 9.2604 -0.5821 C 0 0 0 0 0 0 1.2676 7.1640 -0.0016 C 0 0 0 0 0 0 1.5249 5.7029 -0.4336 C 0 0 0 0 0 0 0.2964 4.9056 -0.5534 N 0 0 0 0 0 0 -0.7752 5.5626 -1.3138 C 0 0 0 0 0 0 -1.0308 7.0206 -0.8711 C 0 0 0 0 0 0 0.2717 3.5713 -0.2808 C 0 0 0 0 0 0 -0.9111 2.8724 0.0650 C 0 0 0 0 0 0 -0.8592 1.4864 0.3312 C 0 0 0 0 0 0 0.3744 0.8150 0.2457 C 0 0 0 0 0 0 1.5264 1.5417 -0.1013 C 0 0 0 0 0 0 0.5288 9.3285 -2.8924 O 0 0 0 0 0 0 -1.4428 15.5532 -6.3430 C 0 0 0 0 0 0 0.2423 17.0133 -1.3324 H 0 0 0 0 0 0 1.7688 16.1246 -1.4362 H 0 0 0 0 0 0 1.4164 17.4069 -2.5917 H 0 0 0 0 0 0 -0.1766 17.0554 -4.4501 H 0 0 0 0 0 0 -1.4176 13.0236 -5.3107 H 0 0 0 0 0 0 0.6510 13.9373 -1.6218 H 0 0 0 0 0 0 -0.5030 11.9452 -1.0869 H 0 0 0 0 0 0 1.0740 11.6548 -1.8418 H 0 0 0 0 0 0 -0.7232 9.4534 0.1756 H 0 0 0 0 0 0 0.9696 9.6850 -0.1995 H 0 0 0 0 0 0 0.9574 7.1930 1.0451 H 0 0 0 0 0 0 2.2018 7.7261 -0.0653 H 0 0 0 0 0 0 2.2021 5.2456 0.2907 H 0 0 0 0 0 0 2.0435 5.6831 -1.3941 H 0 0 0 0 0 0 -0.4922 5.5459 -2.3683 H 0 0 0 0 0 0 -1.7097 5.0045 -1.2578 H 0 0 0 0 0 0 -1.4912 7.0325 0.1190 H 0 0 0 0 0 0 -1.7474 7.4833 -1.5524 H 0 0 0 0 0 0 -1.8686 3.3643 0.1559 H 0 0 0 0 0 0 -1.7538 0.9402 0.6012 H 0 0 0 0 0 0 0.4360 -0.2500 0.4440 H 0 0 0 0 0 0 2.5102 1.0918 -0.1925 H 0 0 0 0 0 0 0.5226 9.9034 -3.6596 H 0 0 0 0 0 0 -2.4581 15.9220 -6.1942 H 0 0 0 0 0 0 -0.8458 16.3605 -6.7691 H 0 0 0 0 0 0 -1.4751 14.7420 -7.0708 H 0 0 0 0 0 0 0.2264 7.8088 -0.8385 N 0 3 0 0 0 0 0.5788 7.8755 -1.7970 H 0 0 0 0 0 0 1.4306 2.8712 -0.3451 N 0 3 0 0 0 0 2.2989 3.3396 -0.6108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 53 2 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC03863380 > 10_S_23_9_12_11 > 105.381 > 7.51762e-05 > 1 > 10_S_23_9_12_11 > 10_S_23_9_12_11 > ZINC03863380-2314 $$$$ ZINC03863453 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.5234 7.8680 5.5254 C 0 0 0 0 0 0 5.2633 8.4211 5.2290 C 0 0 0 0 0 0 4.2356 7.6040 4.7206 C 0 0 0 0 0 0 4.4650 6.2276 4.5058 C 0 0 0 0 0 0 5.7310 5.6770 4.8020 C 0 0 0 0 0 0 6.7569 6.4965 5.3103 C 0 0 0 0 0 0 3.3557 5.3439 3.9667 C 0 0 0 0 0 0 3.4301 5.2641 2.1320 S 0 0 0 0 0 0 4.6281 4.5300 1.7070 O 0 0 0 0 0 0 3.1380 6.5976 1.5934 O 0 0 0 0 0 0 2.0926 4.2598 1.6915 N 0 0 0 0 0 0 1.5008 4.5795 0.3762 C 0 0 0 0 0 0 0.2393 3.7469 0.1000 C 0 0 0 0 0 0 0.9930 2.0230 1.6297 C 0 0 0 0 0 0 2.2751 2.8156 1.9369 C 0 0 0 0 0 0 -0.6047 1.4215 -0.1623 C 0 0 0 0 0 0 -0.7098 1.2884 -1.6965 C 0 0 1 0 0 0 -0.8665 2.2736 -2.1384 H 0 0 0 0 0 0 0.5255 0.5969 -2.3602 C 0 0 0 0 0 0 -0.1085 -0.5638 -3.1593 C 0 0 1 0 0 0 0.5673 -1.3517 -3.4965 H 0 0 0 0 0 0 -1.1868 -1.0016 -2.1651 C 0 0 0 0 0 0 -1.8736 0.3709 -2.1557 C 0 0 2 0 0 0 -2.8047 0.4285 -1.5896 H 0 0 0 0 0 0 -2.0401 0.5786 -3.6471 C 0 0 0 0 0 0 -0.9809 0.0295 -4.2446 C 0 0 0 0 0 0 7.3124 8.4968 5.9128 H 0 0 0 0 0 0 5.0876 9.4754 5.3885 H 0 0 0 0 0 0 3.2781 8.0489 4.4899 H 0 0 0 0 0 0 5.9326 4.6287 4.6347 H 0 0 0 0 0 0 7.7269 6.0750 5.5324 H 0 0 0 0 0 0 2.3857 5.7468 4.2503 H 0 0 0 0 0 0 3.4544 4.3426 4.3752 H 0 0 0 0 0 0 2.2550 4.4284 -0.3993 H 0 0 0 0 0 0 1.2397 5.6394 0.3405 H 0 0 0 0 0 0 -0.1120 3.9733 -0.9071 H 0 0 0 0 0 0 -0.5611 4.0451 0.7804 H 0 0 0 0 0 0 0.2109 2.2739 2.3494 H 0 0 0 0 0 0 1.2008 0.9582 1.7519 H 0 0 0 0 0 0 3.1057 2.4520 1.3272 H 0 0 0 0 0 0 2.5711 2.6561 2.9746 H 0 0 0 0 0 0 -1.5411 1.8011 0.2515 H 0 0 0 0 0 0 -0.4717 0.4269 0.2659 H 0 0 0 0 0 0 1.0811 1.2733 -3.0126 H 0 0 0 0 0 0 1.2234 0.1964 -1.6236 H 0 0 0 0 0 0 -0.7966 -1.3294 -1.2007 H 0 0 0 0 0 0 -1.8279 -1.7937 -2.5607 H 0 0 0 0 0 0 -2.8634 1.1020 -4.1142 H 0 0 0 0 0 0 -0.7549 0.0054 -5.3022 H 0 0 0 0 0 0 0.5233 2.2974 0.2490 N 0 3 0 0 0 0 1.2951 2.0805 -0.3667 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863453 > 17_S_16_23_19_18 > 20_R_26_19_22_21 > 23_R_17_25_22_24 > 61.9756 > 0.00010797 > 1 > 17_S_16_23_19_18 > 20_R_26_19_22_21 > 23_R_17_25_22_24 > 17_S_16_23_19_18 > 20_R_26_19_22_21 > 23_R_17_25_22_24 > ZINC03863453-2315 $$$$ ZINC03863474 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.2256 3.4786 0.4093 C 0 0 0 0 0 0 -1.2707 2.2757 -0.3188 C 0 0 0 0 0 0 -0.1098 1.4894 -0.4534 C 0 0 0 0 0 0 1.1120 1.8903 0.1340 C 0 0 0 0 0 0 1.1408 3.1020 0.8617 C 0 0 0 0 0 0 -0.0175 3.8915 1.0002 C 0 0 0 0 0 0 2.3268 1.0653 -0.0085 C 0 0 0 0 0 0 2.2669 -0.3403 0.1092 C 0 0 0 0 0 0 3.4240 -1.1326 -0.0242 C 0 0 0 0 0 0 4.6786 -0.5285 -0.2822 C 0 0 0 0 0 0 4.7404 0.8729 -0.4010 C 0 0 0 0 0 0 3.5808 1.6596 -0.2655 C 0 0 0 0 0 0 5.8613 -1.2201 -0.4272 O 0 0 0 0 0 0 5.8312 -2.6338 -0.3216 C 0 0 0 0 0 0 7.2752 -3.1110 -0.5288 C 0 0 2 0 0 0 7.6957 -2.6120 -1.4042 H 0 0 0 0 0 0 7.3985 -4.6380 -0.6706 C 0 0 0 0 0 0 9.6721 -4.8779 -1.6591 C 0 0 0 0 0 0 11.1518 -5.1276 -1.3195 C 0 0 0 0 0 0 11.3474 -6.5074 -0.6761 C 0 0 0 0 0 0 10.4296 -6.6565 0.5452 C 0 0 0 0 0 0 8.9613 -6.3777 0.1776 C 0 0 0 0 0 0 8.0320 -2.7626 0.6167 O 0 0 0 0 0 0 -2.1151 4.0836 0.5138 H 0 0 0 0 0 0 -2.1962 1.9573 -0.7767 H 0 0 0 0 0 0 -0.1608 0.5740 -1.0243 H 0 0 0 0 0 0 2.0573 3.4303 1.3294 H 0 0 0 0 0 0 0.0206 4.8139 1.5618 H 0 0 0 0 0 0 1.3203 -0.8186 0.3158 H 0 0 0 0 0 0 3.3131 -2.2002 0.0801 H 0 0 0 0 0 0 5.6860 1.3552 -0.6009 H 0 0 0 0 0 0 3.6560 2.7325 -0.3705 H 0 0 0 0 0 0 5.4445 -2.9562 0.6474 H 0 0 0 0 0 0 5.1881 -3.0441 -1.1024 H 0 0 0 0 0 0 6.7698 -5.1019 0.0920 H 0 0 0 0 0 0 7.0221 -4.9856 -1.6345 H 0 0 0 0 0 0 9.3487 -5.5691 -2.4399 H 0 0 0 0 0 0 9.5673 -3.8720 -2.0678 H 0 0 0 0 0 0 11.5165 -4.3509 -0.6445 H 0 0 0 0 0 0 11.7601 -5.0515 -2.2227 H 0 0 0 0 0 0 12.3902 -6.6417 -0.3822 H 0 0 0 0 0 0 11.1321 -7.2927 -1.4032 H 0 0 0 0 0 0 10.7528 -5.9740 1.3336 H 0 0 0 0 0 0 10.5260 -7.6618 0.9597 H 0 0 0 0 0 0 8.3540 -6.4335 1.0830 H 0 0 0 0 0 0 8.5913 -7.1501 -0.4995 H 0 0 0 0 0 0 7.8058 -1.8615 0.8396 H 0 0 0 0 0 0 8.8107 -5.0411 -0.4568 N 0 3 0 0 0 0 9.1059 -4.3442 0.2254 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 48 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863474 > 15_S_23_14_17_16 > 41.9512 > 8.47357e-05 > 1 > 15_S_23_14_17_16 > 15_S_23_14_17_16 > ZINC03863474-2316 $$$$ ZINC03863496 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.3084 -4.0473 0.2751 C 0 0 0 0 0 0 -5.8448 -3.6540 0.2884 C 0 0 0 0 0 0 -5.1434 -3.5030 -0.9270 C 0 0 0 0 0 0 -3.7789 -3.1516 -0.9156 C 0 0 0 0 0 0 -3.1202 -2.9614 0.3149 C 0 0 0 0 0 0 -3.8142 -3.1062 1.5318 C 0 0 0 0 0 0 -5.1787 -3.4574 1.5169 C 0 0 0 0 0 0 -1.4065 -2.4475 0.3335 S 0 0 0 0 0 0 -0.7825 -2.8147 -0.9453 O 0 0 0 0 0 0 -0.8059 -2.8767 1.6014 O 0 0 0 0 0 0 -1.4817 -0.6159 0.3447 C 0 0 0 0 0 0 -0.0551 -0.0231 0.1718 C 0 0 2 0 0 0 0.4037 -0.5694 -0.6554 H 0 0 0 0 0 0 0.7873 -0.2482 1.4201 C 0 0 0 0 0 0 0.4219 0.3446 2.6515 C 0 0 0 0 0 0 1.2223 0.1528 3.7939 C 0 0 0 0 0 0 2.3873 -0.6325 3.7151 C 0 0 0 0 0 0 2.7506 -1.2321 2.4951 C 0 0 0 0 0 0 1.9538 -1.0417 1.3505 C 0 0 0 0 0 0 -1.0481 1.9576 -1.0639 C 0 0 0 0 0 0 -0.9261 3.4773 -1.2817 C 0 0 0 0 0 0 0.4537 3.8592 -1.8267 C 0 0 0 0 0 0 1.5448 3.3083 -0.9035 C 0 0 0 0 0 0 1.3879 1.7907 -0.7109 C 0 0 0 0 0 0 -7.4066 -5.1331 0.3008 H 0 0 0 0 0 0 -7.8329 -3.6369 1.1387 H 0 0 0 0 0 0 -7.8057 -3.6810 -0.6237 H 0 0 0 0 0 0 -5.6476 -3.6666 -1.8697 H 0 0 0 0 0 0 -3.2352 -3.0457 -1.8436 H 0 0 0 0 0 0 -3.2963 -2.9643 2.4701 H 0 0 0 0 0 0 -5.7094 -3.5853 2.4505 H 0 0 0 0 0 0 -1.9754 -0.3212 1.2696 H 0 0 0 0 0 0 -2.1432 -0.4000 -0.4905 H 0 0 0 0 0 0 -0.4732 0.9412 2.7475 H 0 0 0 0 0 0 0.9419 0.5968 4.7393 H 0 0 0 0 0 0 2.9961 -0.7890 4.5952 H 0 0 0 0 0 0 3.6361 -1.8509 2.4432 H 0 0 0 0 0 0 2.2421 -1.5288 0.4289 H 0 0 0 0 0 0 -1.0272 1.4368 -2.0235 H 0 0 0 0 0 0 -2.0271 1.7805 -0.6192 H 0 0 0 0 0 0 -1.1087 4.0066 -0.3446 H 0 0 0 0 0 0 -1.6999 3.8174 -1.9729 H 0 0 0 0 0 0 0.5413 4.9443 -1.9098 H 0 0 0 0 0 0 0.5819 3.4641 -2.8363 H 0 0 0 0 0 0 1.5096 3.8169 0.0617 H 0 0 0 0 0 0 2.5282 3.5292 -1.3234 H 0 0 0 0 0 0 2.1733 1.4512 -0.0338 H 0 0 0 0 0 0 1.5595 1.2790 -1.6601 H 0 0 0 0 0 0 0.0356 1.4322 -0.1822 N 0 3 0 0 0 0 -0.0397 1.9241 0.6974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 49 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863496 > 12_S_49_11_14_13 > 28.2607 > 0.000118342 > 1 > 12_S_49_11_14_13 > 12_S_49_11_14_13 > ZINC03863496-2317 $$$$ ZINC03863503 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.8590 2.4556 -13.1045 C 0 0 0 0 0 0 2.2699 2.4610 -11.6888 C 0 0 0 0 0 0 1.7060 1.0933 -11.2785 C 0 0 0 0 0 0 1.1271 1.1146 -9.8765 C 0 0 0 0 0 0 -0.2294 1.4361 -9.6748 C 0 0 0 0 0 0 -0.7635 1.4601 -8.3726 C 0 0 0 0 0 0 0.0436 1.1665 -7.2554 C 0 0 0 0 0 0 1.4087 0.8455 -7.4639 C 0 0 0 0 0 0 1.9437 0.8214 -8.7666 C 0 0 0 0 0 0 -0.5638 1.2151 -6.0196 O 0 0 0 0 0 0 0.2164 0.9156 -4.8746 C 0 0 0 0 0 0 -0.7253 1.0470 -3.6698 C 0 0 1 0 0 0 -1.6571 0.5198 -3.8846 H 0 0 0 0 0 0 -0.1098 0.5380 -2.3551 C 0 0 0 0 0 0 -0.0946 1.2661 0.0281 C 0 0 0 0 0 0 -0.8597 2.1700 1.0036 C 0 0 0 0 0 0 -2.2945 1.7166 1.1993 C 0 0 0 0 0 0 -3.0238 2.1822 2.3128 C 0 0 0 0 0 0 -4.3655 1.7971 2.4904 C 0 0 0 0 0 0 -4.9846 0.9487 1.5544 C 0 0 0 0 0 0 -4.2621 0.4820 0.4402 C 0 0 0 0 0 0 -2.9155 0.8615 0.2552 C 0 0 0 0 0 0 -2.1504 0.3223 -0.9461 C 0 0 0 0 0 0 -1.0001 2.4203 -3.4619 O 0 0 0 0 0 0 3.6778 1.7406 -13.1904 H 0 0 0 0 0 0 2.1044 2.1919 -13.8463 H 0 0 0 0 0 0 3.2502 3.4392 -13.3667 H 0 0 0 0 0 0 1.4823 3.2134 -11.6301 H 0 0 0 0 0 0 3.0404 2.7669 -10.9799 H 0 0 0 0 0 0 2.4874 0.3338 -11.3316 H 0 0 0 0 0 0 0.9313 0.7813 -11.9805 H 0 0 0 0 0 0 -0.8642 1.6674 -10.5184 H 0 0 0 0 0 0 -1.8056 1.7078 -8.2334 H 0 0 0 0 0 0 2.0737 0.6144 -6.6470 H 0 0 0 0 0 0 2.9866 0.5789 -8.9137 H 0 0 0 0 0 0 1.0711 1.5889 -4.7831 H 0 0 0 0 0 0 0.5901 -0.1076 -4.9455 H 0 0 0 0 0 0 0.9154 0.9084 -2.2964 H 0 0 0 0 0 0 -0.0463 -0.5515 -2.3350 H 0 0 0 0 0 0 0.1130 0.2994 0.4911 H 0 0 0 0 0 0 0.8695 1.7266 -0.1936 H 0 0 0 0 0 0 -0.3490 2.1933 1.9682 H 0 0 0 0 0 0 -0.8754 3.1979 0.6369 H 0 0 0 0 0 0 -2.5647 2.8418 3.0368 H 0 0 0 0 0 0 -4.9230 2.1555 3.3450 H 0 0 0 0 0 0 -6.0162 0.6558 1.6950 H 0 0 0 0 0 0 -4.7548 -0.1734 -0.2647 H 0 0 0 0 0 0 -2.7990 0.3712 -1.8218 H 0 0 0 0 0 0 -1.9341 -0.7317 -0.7629 H 0 0 0 0 0 0 -1.1929 2.8019 -4.3167 H 0 0 0 0 0 0 -0.8898 1.0628 -1.2067 N 0 3 2 0 0 0 -1.1628 1.9825 -1.5478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 51 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03863503 > 12_R_24_11_14_13 > 51_R_14_23_15_52 > 24.9229 > 8.68882e-05 > 1 > 12_R_24_11_14_13 > 51_R_14_23_15_52 > 12_R_24_11_14_13 > 51_R_14_23_15_52 > ZINC03863503-2318 $$$$ ZINC03863526 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.0499 8.1565 -0.8152 C 0 0 0 0 0 0 -3.7778 7.3369 -0.7439 C 0 0 0 0 0 0 -3.6617 6.2878 0.1890 C 0 0 0 0 0 0 -2.4752 5.5321 0.2567 C 0 0 0 0 0 0 -1.3901 5.8068 -0.6058 C 0 0 0 0 0 0 -1.5146 6.8688 -1.5284 C 0 0 0 0 0 0 -2.6984 7.6285 -1.6009 C 0 0 0 0 0 0 -0.1491 5.0116 -0.5399 C 0 0 0 0 0 0 -0.0866 3.6151 -0.7882 C 0 0 0 0 0 0 -1.2103 2.8410 -1.1660 C 0 0 0 0 0 0 -1.0758 1.4566 -1.3921 C 0 0 0 0 0 0 0.1794 0.8341 -1.2463 C 0 0 0 0 0 0 1.3085 1.5959 -0.8817 C 0 0 0 0 0 0 1.1762 2.9859 -0.6571 C 0 0 0 0 0 0 2.2780 3.7947 -0.2996 C 0 0 0 0 0 0 2.1510 5.1271 -0.0948 N 0 0 0 0 0 0 0.9611 5.7205 -0.2129 N 0 0 0 0 0 0 3.5412 3.2436 -0.1835 O 0 0 0 0 0 0 4.5541 4.0486 0.4159 C 0 0 0 0 0 0 5.8650 3.2512 0.3407 C 0 0 0 0 0 0 7.0900 1.6810 -1.1268 C 0 0 0 0 0 0 7.3003 1.2253 -2.5814 C 0 0 0 0 0 0 7.8567 2.3657 -3.4442 C 0 0 0 0 0 0 6.9555 3.6026 -3.3312 C 0 0 0 0 0 0 6.7529 4.0110 -1.8616 C 0 0 0 0 0 0 -4.9827 9.0146 -0.1460 H 0 0 0 0 0 0 -5.2216 8.5236 -1.8275 H 0 0 0 0 0 0 -5.9156 7.5610 -0.5235 H 0 0 0 0 0 0 -4.4792 6.0627 0.8592 H 0 0 0 0 0 0 -2.3960 4.7349 0.9817 H 0 0 0 0 0 0 -0.6898 7.1045 -2.1853 H 0 0 0 0 0 0 -2.7715 8.4381 -2.3132 H 0 0 0 0 0 0 -2.1794 3.3044 -1.2905 H 0 0 0 0 0 0 -1.9385 0.8690 -1.6776 H 0 0 0 0 0 0 0.2689 -0.2305 -1.4168 H 0 0 0 0 0 0 2.2631 1.1086 -0.7668 H 0 0 0 0 0 0 4.6713 5.0084 -0.0893 H 0 0 0 0 0 0 4.2985 4.2566 1.4567 H 0 0 0 0 0 0 6.6822 3.8117 0.7985 H 0 0 0 0 0 0 5.7372 2.3502 0.9432 H 0 0 0 0 0 0 8.0525 1.9042 -0.6616 H 0 0 0 0 0 0 6.6512 0.8587 -0.5587 H 0 0 0 0 0 0 6.3588 0.8687 -3.0030 H 0 0 0 0 0 0 7.9840 0.3747 -2.6096 H 0 0 0 0 0 0 7.9342 2.0485 -4.4859 H 0 0 0 0 0 0 8.8708 2.6136 -3.1249 H 0 0 0 0 0 0 5.9911 3.4019 -3.8013 H 0 0 0 0 0 0 7.3955 4.4309 -3.8900 H 0 0 0 0 0 0 6.0805 4.8687 -1.8301 H 0 0 0 0 0 0 7.7016 4.3434 -1.4350 H 0 0 0 0 0 0 6.2088 2.8789 -1.0587 N 0 3 0 0 0 0 5.3329 2.6099 -1.4902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03863526 > 83.3871 > 3.94666e-05 > 1 > ZINC03863526-2319 $$$$ ZINC03863545 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.8630 -0.3676 0.1832 C 0 0 0 0 0 0 4.6351 0.7453 1.0132 C 0 0 0 0 0 0 3.3954 1.4137 0.9684 C 0 0 0 0 0 0 2.3657 0.9828 0.0996 C 0 0 0 0 0 0 2.6110 -0.1393 -0.7247 C 0 0 0 0 0 0 3.8497 -0.8096 -0.6870 C 0 0 0 0 0 0 1.0630 1.6762 0.0648 C 0 0 0 0 0 0 -0.1551 0.9829 -0.0719 C 0 0 0 0 0 0 -1.3608 1.7079 -0.0996 C 0 0 0 0 0 0 -1.3150 3.1093 0.0023 C 0 0 0 0 0 0 -0.0472 3.7121 0.1317 C 0 0 0 0 0 0 1.1113 3.0233 0.1639 N 0 0 0 0 0 0 0.1752 5.4684 0.2543 S 0 0 0 0 0 0 1.9600 5.7669 0.1855 C 0 0 0 0 0 0 2.2695 7.2708 0.2296 C 0 0 0 0 0 0 4.5943 7.1435 1.1145 C 0 0 0 0 0 0 6.0650 7.5004 0.8261 C 0 0 0 0 0 0 6.1603 8.8953 0.5766 O 0 0 0 0 0 0 5.4199 9.3065 -0.5635 C 0 0 0 0 0 0 3.9286 9.0117 -0.3171 C 0 0 0 0 0 0 -2.5510 3.8764 -0.0324 C 0 0 0 0 0 0 -3.5336 4.4847 -0.0611 N 0 0 0 0 0 0 5.8106 -0.8868 0.2177 H 0 0 0 0 0 0 5.4085 1.0781 1.6903 H 0 0 0 0 0 0 3.2232 2.2591 1.6180 H 0 0 0 0 0 0 1.8444 -0.4906 -1.4001 H 0 0 0 0 0 0 4.0210 -1.6667 -1.3232 H 0 0 0 0 0 0 -0.1697 -0.0958 -0.1403 H 0 0 0 0 0 0 -2.3048 1.1902 -0.1988 H 0 0 0 0 0 0 2.4196 5.2413 1.0230 H 0 0 0 0 0 0 2.3421 5.3175 -0.7322 H 0 0 0 0 0 0 1.6765 7.7588 -0.5466 H 0 0 0 0 0 0 1.9387 7.6976 1.1787 H 0 0 0 0 0 0 4.2800 7.6246 2.0432 H 0 0 0 0 0 0 4.5186 6.0678 1.2766 H 0 0 0 0 0 0 6.4518 6.9350 -0.0237 H 0 0 0 0 0 0 6.6898 7.2503 1.6845 H 0 0 0 0 0 0 5.7840 8.7983 -1.4582 H 0 0 0 0 0 0 5.5733 10.3751 -0.7200 H 0 0 0 0 0 0 3.3517 9.2972 -1.1989 H 0 0 0 0 0 0 3.5679 9.6303 0.5076 H 0 0 0 0 0 0 3.7074 7.5754 -0.0006 N 0 3 0 0 0 0 3.9808 7.0540 -0.8235 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 3 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03863545 > 12.9493 > 6.44572e-05 > 1 > ZINC03863545-2320 $$$$ ZINC03863578 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.7418 1.1082 2.4387 C 0 0 0 0 0 0 1.6999 0.8835 1.2496 C 0 0 2 0 0 0 2.6135 1.4322 1.4828 H 0 0 0 0 0 0 1.1757 1.4606 -0.0854 C 0 0 1 0 0 0 0.1515 1.1288 -0.2691 H 0 0 0 0 0 0 1.1927 2.9772 -0.1023 C 0 0 0 0 0 0 2.4078 3.6745 -0.2903 C 0 0 0 0 0 0 2.4222 5.0824 -0.2984 C 0 0 0 0 0 0 1.2247 5.8004 -0.1210 C 0 0 0 0 0 0 0.0113 5.1111 0.0629 C 0 0 0 0 0 0 -0.0061 3.7029 0.0715 C 0 0 0 0 0 0 1.9822 0.9034 -1.1063 O 0 0 0 0 0 0 0.9125 -1.5011 1.1118 C 0 0 0 0 0 0 3.3090 -0.9795 1.7070 C 0 0 2 0 0 0 3.2879 -0.6679 2.7521 H 0 0 0 0 0 0 4.3856 -0.2255 1.0418 C 0 0 0 0 0 0 5.2111 0.3783 0.5115 N 0 0 0 0 0 0 3.5482 -2.4841 1.6470 C 0 0 0 0 0 0 4.0410 -3.0966 0.4739 C 0 0 0 0 0 0 4.2261 -4.4913 0.4257 C 0 0 0 0 0 0 3.9260 -5.3072 1.5418 C 0 0 0 0 0 0 3.4410 -4.6813 2.7142 C 0 0 0 0 0 0 3.2555 -3.2868 2.7693 C 0 0 0 0 0 0 4.0986 -6.6516 1.4887 N 0 0 0 0 0 0 3.5344 -7.5709 2.4757 C 0 0 0 0 0 0 4.9043 -7.3098 0.4611 C 0 0 0 0 0 0 0.6155 2.1753 2.6308 H 0 0 0 0 0 0 -0.2547 0.7032 2.2589 H 0 0 0 0 0 0 1.1272 0.6670 3.3585 H 0 0 0 0 0 0 3.3388 3.1414 -0.4310 H 0 0 0 0 0 0 3.3519 5.6156 -0.4438 H 0 0 0 0 0 0 1.2366 6.8818 -0.1302 H 0 0 0 0 0 0 -0.9065 5.6679 0.1938 H 0 0 0 0 0 0 -0.9497 3.1944 0.2109 H 0 0 0 0 0 0 1.8619 1.4333 -1.8917 H 0 0 0 0 0 0 0.0287 -1.1102 0.6069 H 0 0 0 0 0 0 1.1448 -2.4499 0.6260 H 0 0 0 0 0 0 0.6471 -1.7106 2.1491 H 0 0 0 0 0 0 4.2915 -2.5166 -0.4041 H 0 0 0 0 0 0 4.5994 -4.9268 -0.4898 H 0 0 0 0 0 0 3.2188 -5.2637 3.5964 H 0 0 0 0 0 0 2.8917 -2.8503 3.6888 H 0 0 0 0 0 0 2.5089 -7.2968 2.7261 H 0 0 0 0 0 0 3.5052 -8.5975 2.1074 H 0 0 0 0 0 0 4.1282 -7.5613 3.3907 H 0 0 0 0 0 0 5.8261 -6.7572 0.2739 H 0 0 0 0 0 0 5.1970 -8.3193 0.7540 H 0 0 0 0 0 0 4.3488 -7.3819 -0.4748 H 0 0 0 0 0 0 2.0543 -0.5493 1.0262 N 0 3 2 0 0 0 2.3055 -0.4933 0.0372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 49 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 14 49 1 0 0 0 16 17 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863578 > 2_R_49_4_1_3 > 4_R_12_2_6_5 > 14_S_49_16_18_15 > 49_R_2_14_13_50 > 9.53181 > 3.92322e-05 > 1 > 2_R_49_4_1_3 > 4_R_12_2_6_5 > 14_S_49_16_18_15 > 49_R_2_14_13_50 > 2_R_49_4_1_3 > 4_R_12_2_6_5 > 14_S_49_16_18_15 > 49_R_2_14_13_50 > ZINC03863578-2321 $$$$ ZINC03863580 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.2535 0.4351 -2.6178 C 0 0 0 0 0 0 2.2803 1.8372 -2.5149 C 0 0 0 0 0 0 2.1072 2.4569 -1.2622 C 0 0 0 0 0 0 1.9052 1.6829 -0.0909 C 0 0 0 0 0 0 1.8823 0.2661 -0.2088 C 0 0 0 0 0 0 2.0550 -0.3483 -1.4667 C 0 0 0 0 0 0 1.6887 -0.5402 0.9308 C 0 0 0 0 0 0 1.5172 0.0512 2.1944 C 0 0 0 0 0 0 1.5366 1.4518 2.3222 C 0 0 0 0 0 0 1.7277 2.2740 1.1917 C 0 0 0 0 0 0 1.7298 3.7175 1.3962 C 0 0 0 0 0 0 1.7172 4.9260 1.5722 C 0 0 0 0 0 0 1.6542 6.3828 1.7488 C 0 0 0 0 0 0 2.4682 7.0105 2.4231 O 0 0 0 0 0 0 0.6127 6.9083 1.0872 O 0 0 0 0 0 0 0.4069 8.3077 1.1495 C 0 0 0 0 0 0 -0.8182 8.6964 0.2927 C 0 0 2 0 0 0 -1.6652 8.1124 0.6585 H 0 0 0 0 0 0 -0.5724 8.3039 -1.1788 C 0 0 0 0 0 0 -1.7588 8.6981 -2.0603 C 0 0 0 0 0 0 -2.0430 10.1973 -1.9287 C 0 0 0 0 0 0 -1.1803 10.2080 0.4118 C 0 0 2 0 0 0 -0.3053 10.7922 0.1176 H 0 0 0 0 0 0 -1.5504 10.5908 1.8683 C 0 0 0 0 0 0 -1.9726 12.0593 1.9991 C 0 0 0 0 0 0 -3.1127 12.3687 1.0269 C 0 0 0 0 0 0 -2.7063 12.0032 -0.4070 C 0 0 0 0 0 0 2.3888 -0.0413 -3.5784 H 0 0 0 0 0 0 2.4379 2.4381 -3.3988 H 0 0 0 0 0 0 2.1383 3.5348 -1.2189 H 0 0 0 0 0 0 2.0390 -1.4253 -1.5547 H 0 0 0 0 0 0 1.6736 -1.6173 0.8416 H 0 0 0 0 0 0 1.3723 -0.5702 3.0664 H 0 0 0 0 0 0 1.4050 1.8933 3.2998 H 0 0 0 0 0 0 0.2584 8.5765 2.1951 H 0 0 0 0 0 0 1.2993 8.8317 0.8024 H 0 0 0 0 0 0 0.3389 8.7793 -1.5467 H 0 0 0 0 0 0 -0.4054 7.2282 -1.2643 H 0 0 0 0 0 0 -2.6401 8.1152 -1.7860 H 0 0 0 0 0 0 -1.5433 8.4493 -3.1013 H 0 0 0 0 0 0 -2.9051 10.4526 -2.5479 H 0 0 0 0 0 0 -1.1991 10.7723 -2.3157 H 0 0 0 0 0 0 -2.3529 9.9482 2.2357 H 0 0 0 0 0 0 -0.7063 10.4296 2.5396 H 0 0 0 0 0 0 -2.2837 12.2719 3.0239 H 0 0 0 0 0 0 -1.1212 12.7126 1.7982 H 0 0 0 0 0 0 -4.0122 11.8236 1.3190 H 0 0 0 0 0 0 -3.3694 13.4284 1.0839 H 0 0 0 0 0 0 -3.5445 12.2056 -1.0764 H 0 0 0 0 0 0 -1.8844 12.6435 -0.7344 H 0 0 0 0 0 0 -2.3042 10.5735 -0.5141 N 0 3 1 0 0 0 -3.1033 10.0306 -0.2178 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 51 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03863580 > 17_R_16_22_19_18 > 22_S_51_17_24_23 > 51_S_22_21_27_52 > 64.083 > 9.37552e-05 > 1 > 17_R_16_22_19_18 > 22_S_51_17_24_23 > 51_S_22_21_27_52 > 17_R_16_22_19_18 > 22_S_51_17_24_23 > 51_S_22_21_27_52 > ZINC03863580-2322 $$$$ ZINC03863592 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.0112 8.2303 -5.2061 C 0 0 0 0 0 0 -0.5881 7.6813 -3.8934 C 0 0 0 0 0 0 0.3278 7.9933 -2.6972 C 0 0 0 0 0 0 -0.2338 7.4081 -1.3893 C 0 0 0 0 0 0 -1.3716 5.6099 -2.6419 C 0 0 0 0 0 0 -0.8300 6.1639 -3.9715 C 0 0 0 0 0 0 -0.8582 5.3142 -0.2298 C 0 0 0 0 0 0 -0.6487 3.8033 -0.2727 C 0 0 0 0 0 0 0.6338 3.2905 -0.5737 C 0 0 0 0 0 0 0.8576 1.9018 -0.5753 C 0 0 0 0 0 0 -0.2008 1.0196 -0.2930 C 0 0 0 0 0 0 -1.4953 1.5153 -0.0220 C 0 0 0 0 0 0 -1.7173 2.9117 -0.0067 C 0 0 0 0 0 0 -2.9652 3.4273 0.2661 O 0 0 0 0 0 0 -4.0490 2.6563 0.5769 C 0 0 0 0 0 0 -5.1379 3.1626 0.8246 O 0 0 0 0 0 0 -3.8278 1.1956 0.5793 C 0 0 0 0 0 0 -2.6415 0.6348 0.2709 C 0 0 0 0 0 0 -2.5134 -0.8302 0.3347 C 0 0 0 0 0 0 -2.1847 -1.5625 -0.8260 C 0 0 0 0 0 0 -2.0673 -2.9648 -0.7637 C 0 0 0 0 0 0 -2.2813 -3.6366 0.4557 C 0 0 0 0 0 0 -2.6153 -2.9073 1.6135 C 0 0 0 0 0 0 -2.7338 -1.5050 1.5543 C 0 0 0 0 0 0 1.6525 4.1467 -0.8890 O 0 0 0 0 0 0 0.9554 7.7837 -5.4433 H 0 0 0 0 0 0 -0.6793 8.0327 -6.0458 H 0 0 0 0 0 0 0.1297 9.3111 -5.1556 H 0 0 0 0 0 0 -1.5487 8.1740 -3.7283 H 0 0 0 0 0 0 0.4460 9.0737 -2.5928 H 0 0 0 0 0 0 1.3288 7.5979 -2.8805 H 0 0 0 0 0 0 -1.1688 7.9074 -1.1270 H 0 0 0 0 0 0 0.4685 7.6085 -0.5781 H 0 0 0 0 0 0 -1.4875 4.5286 -2.7305 H 0 0 0 0 0 0 -2.3668 6.0140 -2.4464 H 0 0 0 0 0 0 -1.5364 5.9419 -4.7738 H 0 0 0 0 0 0 0.0965 5.6509 -4.2363 H 0 0 0 0 0 0 -1.8813 5.5939 0.0233 H 0 0 0 0 0 0 -0.2306 5.6940 0.5782 H 0 0 0 0 0 0 1.8342 1.4921 -0.7946 H 0 0 0 0 0 0 -0.0058 -0.0436 -0.2881 H 0 0 0 0 0 0 -4.6763 0.5745 0.8297 H 0 0 0 0 0 0 -2.0278 -1.0553 -1.7668 H 0 0 0 0 0 0 -1.8183 -3.5284 -1.6517 H 0 0 0 0 0 0 -2.1940 -4.7132 0.5025 H 0 0 0 0 0 0 -2.7829 -3.4257 2.5470 H 0 0 0 0 0 0 -2.9903 -0.9542 2.4481 H 0 0 0 0 0 0 2.5009 3.7134 -0.9089 H 0 0 0 0 0 0 -0.4634 5.9452 -1.5117 N 0 3 0 0 0 0 0.4391 5.5179 -1.7043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 49 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 49 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863592 > 33.3626 > 5.16413e-05 > 1 > ZINC03863592-2323 $$$$ ZINC03863597 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.9729 1.3596 -0.4602 C 0 0 0 0 0 0 3.7736 2.2811 -0.2496 C 0 0 0 0 0 0 2.4536 1.6298 -0.1305 C 0 0 0 0 0 0 2.2758 0.2275 -0.1812 C 0 0 0 0 0 0 0.9943 -0.3383 -0.0544 C 0 0 0 0 0 0 -0.1271 0.4933 0.1133 C 0 0 0 0 0 0 0.0304 1.8969 0.1442 C 0 0 0 0 0 0 1.3257 2.4614 0.0385 C 0 0 0 0 0 0 1.4619 3.8259 0.1141 O 0 0 0 0 0 0 2.6553 4.4794 0.0279 C 0 0 0 0 0 0 2.6817 5.7034 0.1276 O 0 0 0 0 0 0 3.8727 3.6339 -0.1825 C 0 0 0 0 0 0 5.1922 4.4039 -0.3018 C 0 0 0 0 0 0 5.6903 4.5515 -1.7315 C 0 0 0 0 0 0 6.9284 3.9950 -2.1190 C 0 0 0 0 0 0 7.3851 4.1343 -3.4439 C 0 0 0 0 0 0 6.6106 4.8365 -4.3868 C 0 0 0 0 0 0 5.3809 5.4040 -4.0027 C 0 0 0 0 0 0 4.9230 5.2642 -2.6783 C 0 0 0 0 0 0 -1.2046 2.7814 0.2842 C 0 0 0 0 0 0 -1.2207 2.7618 2.7837 C 0 0 0 0 0 0 -2.3127 2.9694 3.8303 C 0 0 0 0 0 0 -3.4309 3.6356 3.0325 C 0 0 0 0 0 0 -3.3015 3.0471 1.6206 C 0 0 0 0 0 0 -1.3686 -0.0558 0.2783 O 0 0 0 0 0 0 4.8500 0.7844 -1.3786 H 0 0 0 0 0 0 5.9203 1.8846 -0.5479 H 0 0 0 0 0 0 5.0732 0.6648 0.3740 H 0 0 0 0 0 0 3.1171 -0.4374 -0.3123 H 0 0 0 0 0 0 0.8930 -1.4147 -0.0832 H 0 0 0 0 0 0 5.1161 5.4025 0.1305 H 0 0 0 0 0 0 5.9498 3.9131 0.3085 H 0 0 0 0 0 0 7.5391 3.4610 -1.4054 H 0 0 0 0 0 0 8.3336 3.7073 -3.7366 H 0 0 0 0 0 0 6.9645 4.9475 -5.4019 H 0 0 0 0 0 0 4.7927 5.9535 -4.7235 H 0 0 0 0 0 0 3.9845 5.7171 -2.3928 H 0 0 0 0 0 0 -0.9689 3.8456 0.2517 H 0 0 0 0 0 0 -1.8455 2.5839 -0.5769 H 0 0 0 0 0 0 -0.5260 1.9653 3.0560 H 0 0 0 0 0 0 -0.6436 3.6825 2.6720 H 0 0 0 0 0 0 -1.9796 3.5710 4.6780 H 0 0 0 0 0 0 -2.6513 2.0073 4.2198 H 0 0 0 0 0 0 -3.2652 4.7143 3.0003 H 0 0 0 0 0 0 -4.4171 3.4718 3.4708 H 0 0 0 0 0 0 -3.4803 3.8148 0.8651 H 0 0 0 0 0 0 -4.0363 2.2559 1.4613 H 0 0 0 0 0 0 -1.3887 -0.9853 0.0695 H 0 0 0 0 0 0 -1.9423 2.4605 1.5266 N 0 3 0 0 0 0 -2.0579 1.4513 1.4796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863597 > 51.037 > 4.98468e-05 > 1 > ZINC03863597-2324 $$$$ ZINC03863633 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.1490 -0.0522 -2.4932 C 0 0 0 0 0 0 -2.8273 0.1377 -1.1486 C 0 0 0 0 0 0 -2.2930 -0.2297 0.0423 C 0 0 0 0 0 0 -3.0590 0.0317 1.2794 C 0 0 0 0 0 0 -2.6516 -0.3079 2.3907 O 0 0 0 0 0 0 -4.3651 0.7150 1.1142 C 0 0 0 0 0 0 -5.1568 1.0432 2.2362 C 0 0 0 0 0 0 -6.3924 1.6944 2.0676 C 0 0 0 0 0 0 -6.8392 2.0258 0.7747 C 0 0 0 0 0 0 -6.0462 1.7118 -0.3544 C 0 0 0 0 0 0 -4.8097 1.0450 -0.1835 C 0 0 0 0 0 0 -4.0622 0.7270 -1.2920 O 0 0 0 0 0 0 -6.5266 2.1029 -1.7459 C 0 0 0 0 0 0 -8.5688 2.2661 -3.1250 C 0 0 0 0 0 0 -7.9331 0.0981 -2.1340 C 0 0 0 0 0 0 -8.0568 2.6263 0.6086 O 0 0 0 0 0 0 -0.9444 -0.8179 0.1140 C 0 0 0 0 0 0 -0.8019 -2.2097 0.2986 C 0 0 0 0 0 0 0.4812 -2.7793 0.3855 C 0 0 0 0 0 0 1.6191 -1.9571 0.2950 C 0 0 0 0 0 0 1.4778 -0.5662 0.1237 C 0 0 0 0 0 0 0.1908 0.0223 0.0362 C 0 0 0 0 0 0 -0.0260 1.3760 -0.1248 O 0 0 0 0 0 0 1.1012 2.2405 -0.1204 C 0 0 0 0 0 0 -1.8286 -1.0869 -2.6200 H 0 0 0 0 0 0 -2.8197 0.1986 -3.3148 H 0 0 0 0 0 0 -1.2691 0.5881 -2.5654 H 0 0 0 0 0 0 -4.8149 0.7928 3.2322 H 0 0 0 0 0 0 -6.9841 1.9262 2.9426 H 0 0 0 0 0 0 -6.5376 3.1937 -1.7805 H 0 0 0 0 0 0 -5.8400 1.7760 -2.5278 H 0 0 0 0 0 0 -8.0540 2.0904 -4.0712 H 0 0 0 0 0 0 -9.5977 1.9179 -3.2287 H 0 0 0 0 0 0 -8.6065 3.3433 -2.9536 H 0 0 0 0 0 0 -7.5223 -0.3914 -1.2496 H 0 0 0 0 0 0 -8.9608 -0.2505 -2.2462 H 0 0 0 0 0 0 -7.3638 -0.2414 -3.0010 H 0 0 0 0 0 0 -8.4172 2.9403 1.4329 H 0 0 0 0 0 0 -1.6730 -2.8434 0.3786 H 0 0 0 0 0 0 0.5939 -3.8449 0.5274 H 0 0 0 0 0 0 2.6055 -2.3935 0.3646 H 0 0 0 0 0 0 2.3775 0.0270 0.0658 H 0 0 0 0 0 0 1.6610 2.1626 0.8128 H 0 0 0 0 0 0 1.7660 2.0330 -0.9600 H 0 0 0 0 0 0 0.7639 3.2725 -0.2158 H 0 0 0 0 0 0 -7.8871 1.5752 -2.0063 N 0 3 0 0 0 0 -8.3846 1.8231 -1.1526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 46 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 46 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 46 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863633 > 28.5026 > 7.97934e-05 > 1 > ZINC03863633-2325 $$$$ ZINC03863648 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.7453 6.1355 -2.1148 C 0 0 0 0 0 0 -2.4006 5.6009 -0.8113 N 0 0 0 0 0 0 -1.3288 4.7608 -0.5467 C 0 0 0 0 0 0 -1.2977 4.4398 0.7900 C 0 0 0 0 0 0 -2.3970 5.1442 1.3922 C 0 0 0 0 0 0 -3.0845 5.8564 0.3653 C 0 0 0 0 0 0 -4.2268 6.6277 0.6381 C 0 0 0 0 0 0 -4.7120 6.7122 1.9552 C 0 0 0 0 0 0 -4.0476 6.0260 2.9887 C 0 0 0 0 0 0 -2.9028 5.2524 2.7111 C 0 0 0 0 0 0 -0.3315 3.5382 1.5029 C 0 0 2 0 0 0 -0.2223 3.9533 2.5061 H 0 0 0 0 0 0 1.0725 3.5417 0.8327 C 0 0 0 0 0 0 2.1206 2.8243 1.5717 N 0 0 0 0 0 0 2.5827 3.2150 2.7844 C 0 0 0 0 0 0 2.1363 4.1166 3.4882 O 0 0 0 0 0 0 3.6647 2.2708 3.1487 C 0 0 0 0 0 0 4.4701 2.2081 4.2976 C 0 0 0 0 0 0 5.4229 1.1619 4.3526 C 0 0 0 0 0 0 5.5426 0.2277 3.2887 C 0 0 0 0 0 0 4.7124 0.3180 2.1451 C 0 0 0 0 0 0 3.7804 1.3684 2.1207 C 0 0 0 0 0 0 2.7724 1.7348 1.0981 C 0 0 0 0 0 0 2.5283 1.1167 0.0652 O 0 0 0 0 0 0 -1.0180 1.3681 0.4118 C 0 0 0 0 0 0 -0.5906 1.4344 2.8505 C 0 0 0 0 0 0 -3.7546 5.8236 -2.3865 H 0 0 0 0 0 0 -2.7095 7.2254 -2.0857 H 0 0 0 0 0 0 -2.0492 5.7814 -2.8758 H 0 0 0 0 0 0 -0.6735 4.4639 -1.3559 H 0 0 0 0 0 0 -4.7272 7.1591 -0.1584 H 0 0 0 0 0 0 -5.5873 7.3101 2.1744 H 0 0 0 0 0 0 -4.4182 6.1081 4.0025 H 0 0 0 0 0 0 -2.4097 4.7610 3.5352 H 0 0 0 0 0 0 1.0152 3.1769 -0.1942 H 0 0 0 0 0 0 1.4081 4.5774 0.7417 H 0 0 0 0 0 0 4.3698 2.9273 5.0993 H 0 0 0 0 0 0 6.0710 1.0736 5.2141 H 0 0 0 0 0 0 6.2804 -0.5606 3.3532 H 0 0 0 0 0 0 4.7945 -0.3852 1.3272 H 0 0 0 0 0 0 -1.6841 0.5149 0.5482 H 0 0 0 0 0 0 -0.0360 0.9753 0.1526 H 0 0 0 0 0 0 -1.3929 1.9310 -0.4437 H 0 0 0 0 0 0 0.4126 1.0185 2.7647 H 0 0 0 0 0 0 -0.6279 2.0558 3.7469 H 0 0 0 0 0 0 -1.2757 0.5999 3.0091 H 0 0 0 0 0 0 -0.9818 2.2007 1.6417 N 0 3 0 0 0 0 -1.9494 2.4494 1.8065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 47 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 47 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03863648 > 11_R_47_13_4_12 > 47.9154 > 4.61015e-05 > 1 > 11_R_47_13_4_12 > 11_R_47_13_4_12 > ZINC03863648-2326 $$$$ ZINC03863652 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.8999 -1.2103 -6.6359 C 0 0 0 0 0 0 4.0466 -1.2212 -5.3665 C 0 0 0 0 0 0 4.0547 0.0862 -4.8116 O 0 0 0 0 0 0 3.3259 0.3180 -3.6663 C 0 0 0 0 0 0 3.3245 1.6363 -3.1710 C 0 0 0 0 0 0 2.6084 1.9706 -2.0061 C 0 0 0 0 0 0 1.8817 0.9819 -1.3110 C 0 0 0 0 0 0 1.8780 -0.3419 -1.8013 C 0 0 0 0 0 0 2.5926 -0.6735 -2.9692 C 0 0 0 0 0 0 1.1180 1.3380 -0.0438 C 0 0 2 0 0 0 0.9463 2.4160 -0.0519 H 0 0 0 0 0 0 1.8859 0.9453 1.2451 C 0 0 2 0 0 0 1.9477 -0.1436 1.2292 H 0 0 0 0 0 0 1.1400 1.3565 2.5352 C 0 0 0 0 0 0 1.9175 -0.3978 4.1265 C 0 0 0 0 0 0 2.7984 -0.6521 5.3634 C 0 0 0 0 0 0 2.3503 0.1795 6.4250 O 0 0 0 0 0 0 2.4645 1.5650 6.1310 C 0 0 0 0 0 0 1.5731 1.8910 4.9182 C 0 0 0 0 0 0 3.3211 1.4687 1.2710 C 0 0 0 0 0 0 3.5816 2.8552 1.3691 C 0 0 0 0 0 0 4.9072 3.3244 1.4307 C 0 0 0 0 0 0 5.9798 2.4143 1.3924 C 0 0 0 0 0 0 5.7275 1.0340 1.2858 C 0 0 0 0 0 0 4.4030 0.5615 1.2252 C 0 0 0 0 0 0 -0.1453 0.7110 -0.0092 O 0 0 0 0 0 0 4.9242 -2.1963 -7.0999 H 0 0 0 0 0 0 4.5026 -0.5057 -7.3669 H 0 0 0 0 0 0 5.9266 -0.9184 -6.4141 H 0 0 0 0 0 0 4.4572 -1.9395 -4.6553 H 0 0 0 0 0 0 3.0279 -1.5252 -5.6124 H 0 0 0 0 0 0 3.8825 2.3981 -3.6966 H 0 0 0 0 0 0 2.6328 2.9902 -1.6503 H 0 0 0 0 0 0 1.3251 -1.1129 -1.2839 H 0 0 0 0 0 0 2.5632 -1.6966 -3.3119 H 0 0 0 0 0 0 0.9497 2.4300 2.4938 H 0 0 0 0 0 0 0.1585 0.8816 2.5903 H 0 0 0 0 0 0 0.8934 -0.7142 4.3353 H 0 0 0 0 0 0 2.2751 -1.0149 3.3017 H 0 0 0 0 0 0 3.8508 -0.4594 5.1470 H 0 0 0 0 0 0 2.7231 -1.6952 5.6733 H 0 0 0 0 0 0 3.5064 1.8286 5.9401 H 0 0 0 0 0 0 2.1449 2.1403 7.0009 H 0 0 0 0 0 0 1.6811 2.9467 4.6631 H 0 0 0 0 0 0 0.5245 1.7331 5.1790 H 0 0 0 0 0 0 2.7756 3.5755 1.3821 H 0 0 0 0 0 0 5.1075 4.3856 1.4911 H 0 0 0 0 0 0 6.9986 2.7765 1.4238 H 0 0 0 0 0 0 6.5550 0.3396 1.2322 H 0 0 0 0 0 0 4.2327 -0.5014 1.1209 H 0 0 0 0 0 0 -0.5642 0.8580 -0.8488 H 0 0 0 0 0 0 1.9344 1.0419 3.7541 N 0 3 0 0 0 0 2.8900 1.2763 3.5054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03863652 > 10_S_26_7_12_11 > 12_S_10_14_20_13 > 48.7254 > 6.2621e-05 > 1 > 10_S_26_7_12_11 > 12_S_10_14_20_13 > 10_S_26_7_12_11 > 12_S_10_14_20_13 > ZINC03863652-2327 $$$$ ZINC03863671 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -11.3891 0.9007 3.8216 C 0 0 0 0 0 0 -11.1719 1.4403 2.4057 C 0 0 0 0 0 0 -10.0063 2.2494 2.3879 O 0 0 0 0 0 0 -9.6265 2.8205 1.2398 C 0 0 0 0 0 0 -10.1936 2.7049 0.1558 O 0 0 0 0 0 0 -8.3514 3.6601 1.3961 C 0 0 0 0 0 0 -8.0299 4.4737 0.1238 C 0 0 0 0 0 0 -6.7255 5.2709 0.2770 C 0 0 0 0 0 0 -5.8547 3.6012 1.8806 C 0 0 0 0 0 0 -7.1441 2.7725 1.7590 C 0 0 0 0 0 0 -4.2728 5.0482 0.6242 C 0 0 0 0 0 0 -3.3137 4.1318 -0.1406 C 0 0 0 0 0 0 -3.8182 3.1923 -0.7593 O 0 0 0 0 0 0 -1.8814 4.3949 -0.0399 C 0 0 0 0 0 0 -1.2585 5.5773 0.3234 C 0 0 0 0 0 0 0.1120 5.3776 0.2827 N 0 0 0 0 0 0 0.7985 6.0879 0.5006 H 0 0 0 0 0 0 0.4233 4.1022 -0.1302 C 0 0 0 0 0 0 -0.8268 3.4591 -0.3563 C 0 0 0 0 0 0 -0.7815 2.1161 -0.8070 C 0 0 0 0 0 0 0.4451 1.4526 -1.0145 C 0 0 0 0 0 0 1.6623 2.1172 -0.7759 C 0 0 0 0 0 0 1.6515 3.4512 -0.3313 C 0 0 0 0 0 0 -1.7849 6.9283 0.7046 C 0 0 0 0 0 0 -10.5428 0.2956 4.1474 H 0 0 0 0 0 0 -11.5197 1.7128 4.5371 H 0 0 0 0 0 0 -12.2808 0.2747 3.8636 H 0 0 0 0 0 0 -12.0363 2.0269 2.0901 H 0 0 0 0 0 0 -11.0622 0.6141 1.7013 H 0 0 0 0 0 0 -8.5375 4.3548 2.2164 H 0 0 0 0 0 0 -8.8539 5.1552 -0.0979 H 0 0 0 0 0 0 -7.9542 3.8079 -0.7390 H 0 0 0 0 0 0 -6.8452 6.0431 1.0396 H 0 0 0 0 0 0 -6.5089 5.7840 -0.6621 H 0 0 0 0 0 0 -5.0163 2.9316 2.0839 H 0 0 0 0 0 0 -5.9281 4.2807 2.7320 H 0 0 0 0 0 0 -7.3305 2.2520 2.7008 H 0 0 0 0 0 0 -7.0161 1.9917 1.0061 H 0 0 0 0 0 0 -3.9101 5.2358 1.6351 H 0 0 0 0 0 0 -4.3306 5.9993 0.0954 H 0 0 0 0 0 0 -1.7003 1.5839 -1.0034 H 0 0 0 0 0 0 0.4550 0.4280 -1.3619 H 0 0 0 0 0 0 2.6012 1.6045 -0.9382 H 0 0 0 0 0 0 2.5847 3.9646 -0.1525 H 0 0 0 0 0 0 -2.2933 6.9032 1.6684 H 0 0 0 0 0 0 -0.9755 7.6549 0.7933 H 0 0 0 0 0 0 -2.4697 7.3159 -0.0498 H 0 0 0 0 0 0 -5.5970 4.3761 0.6380 N 0 3 0 0 0 0 -5.4878 3.6931 -0.1114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 48 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863671 > 22.2763 > 0.000119537 > 1 > ZINC03863671-2328 $$$$ ZINC03863687 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.9245 4.4522 7.8109 C 0 0 0 0 0 0 -5.0133 3.7395 9.0200 C 0 0 0 0 0 0 -4.7023 2.3669 9.0499 C 0 0 0 0 0 0 -4.2943 1.6919 7.8776 C 0 0 0 0 0 0 -4.2186 2.4105 6.6526 C 0 0 0 0 0 0 -4.5336 3.7900 6.6316 C 0 0 0 0 0 0 -3.8744 1.7110 5.3722 C 0 0 0 0 0 0 -4.4616 0.6824 5.0432 O 0 0 0 0 0 0 -2.9095 2.2991 4.6454 N 0 0 0 0 0 0 -2.3324 1.8151 3.4431 C 0 0 0 0 0 0 -2.1392 0.4342 3.2049 C 0 0 0 0 0 0 -1.5541 -0.0076 2.0048 C 0 0 0 0 0 0 -1.1529 0.9258 1.0266 C 0 0 0 0 0 0 -1.3158 2.3065 1.2732 C 0 0 0 0 0 0 -1.8948 2.7477 2.4797 C 0 0 0 0 0 0 -0.5682 0.4377 -0.2849 C 0 0 0 0 0 0 -2.6291 0.9482 -1.6112 C 0 0 0 0 0 0 -3.2138 0.4002 -2.9102 C 0 0 0 0 0 0 -2.0186 -0.2915 -3.5615 C 0 0 0 0 0 0 -1.1613 -0.7814 -2.3853 C 0 0 0 0 0 0 -3.9293 0.2660 7.9714 N 0 3 0 0 0 0 -4.7082 -0.4807 8.5525 O 0 0 0 0 0 0 -2.8386 -0.0800 7.5253 O 0 5 0 0 0 0 -5.1731 5.5044 7.7877 H 0 0 0 0 0 0 -5.3222 4.2436 9.9253 H 0 0 0 0 0 0 -4.7664 1.8217 9.9814 H 0 0 0 0 0 0 -4.5070 4.3449 5.7045 H 0 0 0 0 0 0 -2.5785 3.1850 4.9937 H 0 0 0 0 0 0 -2.4326 -0.2996 3.9445 H 0 0 0 0 0 0 -1.4192 -1.0700 1.8575 H 0 0 0 0 0 0 -0.9996 3.0422 0.5468 H 0 0 0 0 0 0 -2.0139 3.8084 2.6538 H 0 0 0 0 0 0 0.1421 -0.3632 -0.0706 H 0 0 0 0 0 0 -0.0039 1.2350 -0.7727 H 0 0 0 0 0 0 -3.3932 1.1273 -0.8521 H 0 0 0 0 0 0 -2.1291 1.8985 -1.8102 H 0 0 0 0 0 0 -3.6500 1.1772 -3.5409 H 0 0 0 0 0 0 -3.9980 -0.3282 -2.6946 H 0 0 0 0 0 0 -1.4550 0.4314 -4.1547 H 0 0 0 0 0 0 -2.3161 -1.0989 -4.2333 H 0 0 0 0 0 0 -0.1031 -0.5988 -2.5842 H 0 0 0 0 0 0 -1.2829 -1.8556 -2.2352 H 0 0 0 0 0 0 -1.6410 -0.0658 -1.1763 N 0 3 0 0 0 0 -2.1624 -0.7411 -0.6331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 43 44 1 0 0 0 M CHG 3 21 1 23 -1 43 1 M END > ZINC03863687 > 52.4435 > 0.000126295 > 1 > ZINC03863687-2329 $$$$ ZINC03863688 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.2752 1.3832 -0.6957 C 0 0 0 0 0 0 -4.8758 0.7862 -0.6922 C 0 0 0 0 0 0 -3.7843 1.6559 -0.4723 C 0 0 0 0 0 0 -2.4596 1.1728 -0.4325 C 0 0 0 0 0 0 -2.2319 -0.2123 -0.5865 C 0 0 0 0 0 0 -3.3136 -1.0855 -0.8096 C 0 0 0 0 0 0 -4.6422 -0.6064 -0.8777 C 0 0 0 0 0 0 -5.7303 -1.5776 -1.1271 N 0 3 0 0 0 0 -5.5996 -2.7042 -0.6592 O 0 0 0 0 0 0 -6.6852 -1.2333 -1.8146 O 0 5 0 0 0 0 -1.3270 2.1264 -0.1779 C 0 0 0 0 0 0 -1.4864 3.1109 0.5414 O 0 0 0 0 0 0 -0.1863 1.8391 -0.8286 N 0 0 0 0 0 0 1.0487 2.5379 -0.7781 C 0 0 0 0 0 0 2.2373 1.8039 -0.9737 C 0 0 0 0 0 0 3.4897 2.4476 -0.9320 C 0 0 0 0 0 0 3.5656 3.8393 -0.7082 C 0 0 0 0 0 0 2.3780 4.5829 -0.5481 C 0 0 0 0 0 0 1.1285 3.9372 -0.5842 C 0 0 0 0 0 0 4.9105 4.5360 -0.6238 C 0 0 0 0 0 0 5.4793 3.5888 1.6228 C 0 0 0 0 0 0 6.3853 4.0431 2.7641 C 0 0 0 0 0 0 7.3060 5.0577 2.0904 C 0 0 0 0 0 0 6.4530 5.6809 0.9757 C 0 0 0 0 0 0 -6.6756 1.4129 -1.7097 H 0 0 0 0 0 0 -6.9517 0.7958 -0.0738 H 0 0 0 0 0 0 -6.2773 2.4018 -0.3066 H 0 0 0 0 0 0 -3.9609 2.7132 -0.3255 H 0 0 0 0 0 0 -1.2355 -0.6242 -0.5212 H 0 0 0 0 0 0 -3.1272 -2.1436 -0.9298 H 0 0 0 0 0 0 -0.2088 0.9845 -1.3612 H 0 0 0 0 0 0 2.1974 0.7368 -1.1447 H 0 0 0 0 0 0 4.3843 1.8578 -1.0761 H 0 0 0 0 0 0 2.4015 5.6536 -0.4007 H 0 0 0 0 0 0 0.2334 4.5333 -0.4682 H 0 0 0 0 0 0 5.6811 3.9403 -1.1172 H 0 0 0 0 0 0 4.8470 5.4793 -1.1698 H 0 0 0 0 0 0 4.5349 3.1729 1.9797 H 0 0 0 0 0 0 5.9859 2.8142 1.0434 H 0 0 0 0 0 0 6.9298 3.2186 3.2282 H 0 0 0 0 0 0 5.7964 4.5298 3.5442 H 0 0 0 0 0 0 8.1643 4.5417 1.6553 H 0 0 0 0 0 0 7.6957 5.7997 2.7899 H 0 0 0 0 0 0 7.0413 5.7874 0.0618 H 0 0 0 0 0 0 6.1095 6.6775 1.2587 H 0 0 0 0 0 0 5.2752 4.7965 0.7898 N 0 3 0 0 0 0 4.4872 5.2813 1.1981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 M CHG 3 8 1 10 -1 46 1 M END > ZINC03863688 > 73.7968 > 0.000109043 > 1 > ZINC03863688-2330 $$$$ ZINC03863689 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.4393 6.4842 2.3827 C 0 0 0 0 0 0 -3.2227 5.4301 1.5949 C 0 0 0 0 0 0 -2.5475 4.3520 0.9452 C 0 0 0 0 0 0 -3.3008 3.3648 0.2683 C 0 0 0 0 0 0 -4.7029 3.4258 0.2338 C 0 0 0 0 0 0 -5.3666 4.4931 0.8584 C 0 0 0 0 0 0 -4.6460 5.5076 1.5242 C 0 0 0 0 0 0 -5.4147 6.6182 2.1215 N 0 3 0 0 0 0 -6.4199 6.3281 2.7614 O 0 0 0 0 0 0 -5.0332 7.7667 1.9226 O 0 5 0 0 0 0 -1.0461 4.2471 0.9159 C 0 0 0 0 0 0 -0.3452 5.2159 0.6293 O 0 0 0 0 0 0 -0.5672 3.0323 1.2338 N 0 0 0 0 0 0 0.7891 2.6160 1.2911 C 0 0 0 0 0 0 1.8425 3.4914 1.6456 C 0 0 0 0 0 0 3.1698 3.0279 1.6932 C 0 0 0 0 0 0 3.4641 1.6828 1.3873 C 0 0 0 0 0 0 2.4127 0.7984 1.0628 C 0 0 0 0 0 0 1.0830 1.2625 1.0229 C 0 0 0 0 0 0 4.9013 1.1959 1.3970 C 0 0 0 0 0 0 5.6286 2.6231 -0.5294 C 0 0 0 0 0 0 6.7308 2.5047 -1.5784 C 0 0 0 0 0 0 7.6899 1.4918 -0.9580 C 0 0 0 0 0 0 6.7975 0.5753 -0.1079 C 0 0 0 0 0 0 -2.1569 7.3092 1.7273 H 0 0 0 0 0 0 -3.0180 6.8909 3.2117 H 0 0 0 0 0 0 -1.5328 6.0818 2.8334 H 0 0 0 0 0 0 -2.8060 2.5570 -0.2521 H 0 0 0 0 0 0 -5.2709 2.6680 -0.2875 H 0 0 0 0 0 0 -6.4455 4.5500 0.8160 H 0 0 0 0 0 0 -1.2727 2.3308 1.3943 H 0 0 0 0 0 0 1.6458 4.5263 1.8911 H 0 0 0 0 0 0 3.9510 3.7231 1.9678 H 0 0 0 0 0 0 2.6068 -0.2429 0.8465 H 0 0 0 0 0 0 0.2893 0.5723 0.7718 H 0 0 0 0 0 0 5.4949 1.7822 2.1015 H 0 0 0 0 0 0 4.9178 0.1658 1.7581 H 0 0 0 0 0 0 4.6909 2.9920 -0.9499 H 0 0 0 0 0 0 5.9422 3.3228 0.2482 H 0 0 0 0 0 0 7.2090 3.4604 -1.8013 H 0 0 0 0 0 0 6.3237 2.1140 -2.5131 H 0 0 0 0 0 0 8.4057 2.0100 -0.3166 H 0 0 0 0 0 0 8.2651 0.9454 -1.7079 H 0 0 0 0 0 0 7.2697 0.3762 0.8564 H 0 0 0 0 0 0 6.6449 -0.3869 -0.5998 H 0 0 0 0 0 0 5.4886 1.2611 0.0364 N 0 3 0 0 0 0 4.8434 0.7765 -0.5726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 M CHG 3 8 1 10 -1 46 1 M END > ZINC03863689 > 78.1874 > 8.38397e-05 > 1 > ZINC03863689-2331 $$$$ ZINC03863690 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.9150 -1.3891 -0.9384 C 0 0 0 0 0 0 -4.7092 -0.4689 -0.8175 C 0 0 0 0 0 0 -3.4729 -1.0392 -0.4441 C 0 0 0 0 0 0 -2.3275 -0.2372 -0.2876 C 0 0 0 0 0 0 -2.4009 1.1553 -0.5104 C 0 0 0 0 0 0 -3.6403 1.7261 -0.8692 C 0 0 0 0 0 0 -4.7992 0.9349 -1.0408 C 0 0 0 0 0 0 -6.0565 1.6043 -1.4404 N 0 3 0 0 0 0 -6.2639 2.7298 -0.9988 O 0 0 0 0 0 0 -6.8113 1.0284 -2.2165 O 0 5 0 0 0 0 -1.2028 2.0410 -0.3301 C 0 0 0 0 0 0 -1.3323 3.1902 0.0872 O 0 0 0 0 0 0 -0.0311 1.4991 -0.7044 N 0 0 0 0 0 0 1.2578 2.0920 -0.6481 C 0 0 0 0 0 0 2.3713 1.2521 -0.4371 C 0 0 0 0 0 0 3.6707 1.7926 -0.3703 C 0 0 0 0 0 0 3.8715 3.1807 -0.5301 C 0 0 0 0 0 0 2.7649 4.0188 -0.7789 C 0 0 0 0 0 0 1.4675 3.4781 -0.8386 C 0 0 0 0 0 0 5.2614 3.7785 -0.4206 C 0 0 0 0 0 0 5.3922 3.5058 2.0647 C 0 0 0 0 0 0 6.1732 4.2158 3.1673 C 0 0 0 0 0 0 7.2907 4.9187 2.4004 C 0 0 0 0 0 0 6.6817 5.2396 1.0276 C 0 0 0 0 0 0 -6.1822 -1.5328 -1.9860 H 0 0 0 0 0 0 -5.7159 -2.3707 -0.5077 H 0 0 0 0 0 0 -6.7773 -0.9729 -0.4162 H 0 0 0 0 0 0 -3.4008 -2.1026 -0.2625 H 0 0 0 0 0 0 -1.4044 -0.7038 0.0239 H 0 0 0 0 0 0 -3.7068 2.7948 -1.0239 H 0 0 0 0 0 0 -0.0829 0.5367 -0.9972 H 0 0 0 0 0 0 2.2348 0.1869 -0.3105 H 0 0 0 0 0 0 4.5044 1.1264 -0.1969 H 0 0 0 0 0 0 2.8883 5.0819 -0.9311 H 0 0 0 0 0 0 0.6371 4.1419 -1.0387 H 0 0 0 0 0 0 6.0214 3.0126 -0.5877 H 0 0 0 0 0 0 5.3836 4.5191 -1.2134 H 0 0 0 0 0 0 4.3653 3.2807 2.3591 H 0 0 0 0 0 0 5.8834 2.5611 1.8223 H 0 0 0 0 0 0 6.5479 3.5313 3.9308 H 0 0 0 0 0 0 5.5395 4.9514 3.6665 H 0 0 0 0 0 0 8.1369 4.2392 2.2804 H 0 0 0 0 0 0 7.6601 5.8065 2.9173 H 0 0 0 0 0 0 7.4020 5.0301 0.2341 H 0 0 0 0 0 0 6.4175 6.2962 0.9558 H 0 0 0 0 0 0 5.4489 4.4221 0.9023 N 0 3 0 0 0 0 4.6715 5.0588 1.0172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 M CHG 3 8 1 10 -1 46 1 M END > ZINC03863690 > 69.4657 > 6.20032e-05 > 1 > ZINC03863690-2332 $$$$ ZINC03863691 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.2220 2.4058 1.0114 C 0 0 0 0 0 0 0.8949 3.7623 1.2232 C 0 0 0 0 0 0 -0.4459 4.1825 1.1237 C 0 0 0 0 0 0 -1.4271 3.2279 0.8137 C 0 0 0 0 0 0 -1.1365 1.8585 0.5948 C 0 0 0 0 0 0 0.2163 1.4634 0.7003 C 0 0 0 0 0 0 -2.3918 1.2319 0.3098 C 0 0 0 0 0 0 -3.3489 2.2183 0.3695 C 0 0 0 0 0 0 -2.7826 3.4377 0.6717 O 0 0 0 0 0 0 -4.8082 2.1497 0.1622 C 0 0 0 0 0 0 -5.3511 1.0872 -0.1378 O 0 0 0 0 0 0 -5.4477 3.3200 0.3086 N 0 0 0 0 0 0 -6.8303 3.6046 0.1636 C 0 0 0 0 0 0 -7.8404 2.6376 0.3798 C 0 0 0 0 0 0 -9.1971 2.9764 0.2245 C 0 0 0 0 0 0 -9.5633 4.2866 -0.1480 C 0 0 0 0 0 0 -8.5605 5.2621 -0.3354 C 0 0 0 0 0 0 -7.2031 4.9222 -0.1748 C 0 0 0 0 0 0 -11.0261 4.6327 -0.3533 C 0 0 0 0 0 0 -10.9472 4.7261 -2.8390 C 0 0 0 0 0 0 -11.4073 4.0268 -4.1307 C 0 0 0 0 0 0 -12.9382 3.9686 -4.2172 C 0 0 0 0 0 0 -13.5149 3.3166 -2.9535 C 0 0 0 0 0 0 -13.0183 4.0317 -1.6844 C 0 0 0 0 0 0 2.2527 2.0855 1.0889 H 0 0 0 0 0 0 1.6730 4.4751 1.4617 H 0 0 0 0 0 0 -0.7176 5.2143 1.2827 H 0 0 0 0 0 0 0.4822 0.4289 0.5416 H 0 0 0 0 0 0 -2.5644 0.1888 0.0908 H 0 0 0 0 0 0 -4.8170 4.0897 0.4833 H 0 0 0 0 0 0 -7.5896 1.6279 0.6750 H 0 0 0 0 0 0 -9.9424 2.2138 0.4021 H 0 0 0 0 0 0 -8.8151 6.2783 -0.6029 H 0 0 0 0 0 0 -6.4463 5.6802 -0.3247 H 0 0 0 0 0 0 -11.5849 4.2187 0.4883 H 0 0 0 0 0 0 -11.1747 5.7139 -0.3210 H 0 0 0 0 0 0 -11.2325 5.7796 -2.8635 H 0 0 0 0 0 0 -9.8572 4.6989 -2.7994 H 0 0 0 0 0 0 -10.9959 3.0167 -4.1768 H 0 0 0 0 0 0 -11.0085 4.5523 -5.0006 H 0 0 0 0 0 0 -13.2448 3.4097 -5.1036 H 0 0 0 0 0 0 -13.3439 4.9750 -4.3368 H 0 0 0 0 0 0 -13.2383 2.2610 -2.9238 H 0 0 0 0 0 0 -14.6058 3.3401 -2.9920 H 0 0 0 0 0 0 -13.4088 3.5121 -0.8074 H 0 0 0 0 0 0 -13.4167 5.0478 -1.6495 H 0 0 0 0 0 0 -11.5316 4.0736 -1.6331 N 0 3 0 0 0 0 -11.2129 3.1144 -1.6504 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03863691 > 38.4078 > 0.000109329 > 1 > ZINC03863691-2333 $$$$ ZINC03863692 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 11.4560 4.2976 2.0965 C 0 0 0 0 0 0 12.2811 4.4884 3.2192 C 0 0 0 0 0 0 11.7402 4.3791 4.5143 C 0 0 0 0 0 0 10.3740 4.0731 4.7042 C 0 0 0 0 0 0 9.5374 3.8943 3.5681 C 0 0 0 0 0 0 10.0894 4.0066 2.2698 C 0 0 0 0 0 0 8.0662 3.6552 3.7279 C 0 0 0 0 0 0 7.3877 4.3860 4.4463 O 0 0 0 0 0 0 7.5810 2.6149 3.0297 N 0 0 0 0 0 0 6.2539 2.1139 3.0563 C 0 0 0 0 0 0 5.4705 2.1232 4.2339 C 0 0 0 0 0 0 4.1625 1.6069 4.2240 C 0 0 0 0 0 0 3.6178 1.0763 3.0360 C 0 0 0 0 0 0 4.4083 1.0352 1.8666 C 0 0 0 0 0 0 5.7222 1.5443 1.8805 C 0 0 0 0 0 0 2.1917 0.5577 3.0176 C 0 0 0 0 0 0 -0.0441 0.9638 2.0536 C 0 0 0 0 0 0 -0.9442 1.9913 1.3450 C 0 0 0 0 0 0 -1.1629 3.2311 2.2218 C 0 0 0 0 0 0 0.1877 3.8214 2.6476 C 0 0 0 0 0 0 1.0720 2.7613 3.3285 C 0 0 0 0 0 0 9.8670 3.9180 6.0805 N 0 3 0 0 0 0 10.1449 4.7966 6.8885 O 0 0 0 0 0 0 9.2572 2.8884 6.3569 O 0 5 0 0 0 0 11.8709 4.3915 1.1023 H 0 0 0 0 0 0 13.3289 4.7212 3.0890 H 0 0 0 0 0 0 12.3772 4.5213 5.3763 H 0 0 0 0 0 0 9.4624 3.9002 1.3959 H 0 0 0 0 0 0 8.2359 2.1582 2.4147 H 0 0 0 0 0 0 5.8679 2.5212 5.1587 H 0 0 0 0 0 0 3.5905 1.6297 5.1414 H 0 0 0 0 0 0 4.0252 0.6104 0.9493 H 0 0 0 0 0 0 6.3155 1.5066 0.9772 H 0 0 0 0 0 0 1.8798 0.2634 4.0218 H 0 0 0 0 0 0 2.1765 -0.3511 2.4129 H 0 0 0 0 0 0 -0.5540 0.5677 2.9344 H 0 0 0 0 0 0 0.1256 0.1184 1.3841 H 0 0 0 0 0 0 -1.9073 1.5382 1.1018 H 0 0 0 0 0 0 -0.5018 2.2865 0.3917 H 0 0 0 0 0 0 -1.7473 3.9782 1.6810 H 0 0 0 0 0 0 -1.7491 2.9666 3.1039 H 0 0 0 0 0 0 0.7012 4.2350 1.7776 H 0 0 0 0 0 0 0.0256 4.6612 3.3263 H 0 0 0 0 0 0 0.6278 2.4599 4.2793 H 0 0 0 0 0 0 2.0341 3.2178 3.5645 H 0 0 0 0 0 0 1.2562 1.5662 2.4558 N 0 3 0 0 0 0 1.6968 1.9013 1.6105 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 46 47 1 0 0 0 M CHG 3 22 1 24 -1 46 1 M END > ZINC03863692 > 43.4274 > 0.000142509 > 1 > ZINC03863692-2334 $$$$ ZINC03863693 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.8376 3.8783 -0.5425 C 0 0 0 0 0 0 1.5361 3.3663 -0.6951 C 0 0 0 0 0 0 1.2245 2.0576 -0.2573 C 0 0 0 0 0 0 2.2452 1.2589 0.2996 C 0 0 0 0 0 0 3.5473 1.7725 0.4596 C 0 0 0 0 0 0 3.8460 3.0904 0.0510 C 0 0 0 0 0 0 5.2391 3.6582 0.2526 C 0 0 0 0 0 0 4.6275 5.3204 2.0041 C 0 0 0 0 0 0 4.7826 5.6828 3.4920 C 0 0 0 0 0 0 6.2573 5.8786 3.8674 C 0 0 0 0 0 0 7.0718 4.6400 3.4720 C 0 0 0 0 0 0 6.8778 4.3015 1.9833 C 0 0 0 0 0 0 -0.0716 1.4938 -0.3912 N 0 0 0 0 0 0 -1.2533 2.1338 -0.3839 C 0 0 0 0 0 0 -1.3873 3.3342 -0.1532 O 0 0 0 0 0 0 -2.4540 1.2489 -0.5632 C 0 0 0 0 0 0 -2.4209 0.1358 -1.4352 C 0 0 0 0 0 0 -3.5640 -0.6722 -1.6020 C 0 0 0 0 0 0 -4.7637 -0.3812 -0.9114 C 0 0 0 0 0 0 -4.7964 0.7427 -0.0542 C 0 0 0 0 0 0 -3.6550 1.5524 0.1135 C 0 0 0 0 0 0 -5.9596 -1.2316 -1.0867 N 0 3 0 0 0 0 -6.9764 -0.9349 -0.4682 O 0 0 0 0 0 0 -5.8749 -2.1978 -1.8380 O 0 5 0 0 0 0 3.0421 4.8830 -0.8857 H 0 0 0 0 0 0 0.7826 3.9914 -1.1554 H 0 0 0 0 0 0 2.0318 0.2485 0.6209 H 0 0 0 0 0 0 4.3065 1.1376 0.8945 H 0 0 0 0 0 0 5.9565 2.8725 0.0076 H 0 0 0 0 0 0 5.4247 4.4733 -0.4500 H 0 0 0 0 0 0 4.9274 6.1654 1.3813 H 0 0 0 0 0 0 3.5702 5.1437 1.8021 H 0 0 0 0 0 0 4.3430 4.9022 4.1158 H 0 0 0 0 0 0 4.2219 6.5933 3.7130 H 0 0 0 0 0 0 6.3521 6.0670 4.9386 H 0 0 0 0 0 0 6.6555 6.7633 3.3666 H 0 0 0 0 0 0 6.7787 3.7916 4.0931 H 0 0 0 0 0 0 8.1295 4.8134 3.6800 H 0 0 0 0 0 0 7.4340 3.3916 1.7503 H 0 0 0 0 0 0 7.3013 5.0945 1.3634 H 0 0 0 0 0 0 -0.1358 0.4893 -0.4320 H 0 0 0 0 0 0 -1.5294 -0.1015 -1.9980 H 0 0 0 0 0 0 -3.5237 -1.5190 -2.2730 H 0 0 0 0 0 0 -5.7053 0.9906 0.4762 H 0 0 0 0 0 0 -3.7038 2.4139 0.7661 H 0 0 0 0 0 0 5.4383 4.1199 1.6508 N 0 3 0 0 0 0 5.0970 3.3689 2.2343 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 46 47 1 0 0 0 M CHG 3 22 1 24 -1 46 1 M END > ZINC03863693 > 56.326 > 0.000113903 > 1 > ZINC03863693-2335 $$$$ ZINC03863699 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.9788 -6.1952 -0.9496 C 0 0 0 0 0 0 2.9083 -5.7728 0.0464 C 0 0 0 0 0 0 2.3302 -6.7307 0.9100 C 0 0 0 0 0 0 1.3350 -6.3486 1.8372 C 0 0 0 0 0 0 0.9317 -5.0009 1.9078 C 0 0 0 0 0 0 1.5063 -4.0380 1.0504 C 0 0 0 0 0 0 2.4912 -4.4214 0.1148 C 0 0 0 0 0 0 3.0621 -3.4958 -0.7257 O 0 0 0 0 0 0 2.6047 -2.2005 -0.7199 C 0 0 0 0 0 0 1.6488 -1.7019 0.0961 C 0 0 0 0 0 0 1.0751 -2.6178 1.1146 C 0 0 0 0 0 0 0.2905 -2.2473 1.9897 O 0 0 0 0 0 0 1.2921 -0.3083 0.0165 C 0 0 0 0 0 0 2.1213 0.7090 -0.4056 C 0 0 0 0 0 0 1.3119 1.8944 -0.3681 C 0 0 0 0 0 0 1.4891 3.2698 -0.6435 C 0 0 0 0 0 0 0.4201 4.1812 -0.4915 C 0 0 0 0 0 0 -0.8487 3.7367 -0.0623 C 0 0 0 0 0 0 -1.0544 2.3719 0.2178 C 0 0 0 0 0 0 0.0212 1.4841 0.0617 C 0 0 0 0 0 0 0.0193 0.1220 0.2782 O 0 0 0 0 0 0 0.6935 -7.3794 2.7529 C 0 0 0 0 0 0 2.4460 -7.3230 4.5080 C 0 0 0 0 0 0 1.2157 -9.4132 4.0538 C 0 0 0 0 0 0 2.7475 -8.0331 0.8754 O 0 0 0 0 0 0 3.5579 -6.8703 -1.6951 H 0 0 0 0 0 0 4.4070 -5.3466 -1.4835 H 0 0 0 0 0 0 4.7995 -6.7014 -0.4410 H 0 0 0 0 0 0 0.1683 -4.6934 2.6105 H 0 0 0 0 0 0 3.1026 -1.6123 -1.4766 H 0 0 0 0 0 0 3.1596 0.6616 -0.6940 H 0 0 0 0 0 0 2.4522 3.6290 -0.9739 H 0 0 0 0 0 0 0.5734 5.2307 -0.7062 H 0 0 0 0 0 0 -1.6606 4.4430 0.0504 H 0 0 0 0 0 0 -2.0153 2.0071 0.5469 H 0 0 0 0 0 0 -0.0122 -6.9108 3.4413 H 0 0 0 0 0 0 0.1163 -8.0553 2.1194 H 0 0 0 0 0 0 1.7732 -6.9847 5.2977 H 0 0 0 0 0 0 3.2484 -7.8993 4.9711 H 0 0 0 0 0 0 2.9037 -6.4418 4.0554 H 0 0 0 0 0 0 0.7817 -10.0344 3.2685 H 0 0 0 0 0 0 2.0217 -9.9875 4.5134 H 0 0 0 0 0 0 0.4495 -9.2378 4.8109 H 0 0 0 0 0 0 3.2813 -8.2048 0.1062 H 0 0 0 0 0 0 1.7250 -8.1377 3.4996 N 0 3 0 0 0 0 2.3924 -8.3720 2.7662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 45 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 45 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 45 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03863699 > 29.6334 > 9.66207e-05 > 1 > ZINC03863699-2336 $$$$ ZINC03863703 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 14.0930 -4.7633 -1.0209 C 0 0 0 0 0 0 13.0344 -4.9394 -1.9502 O 0 0 0 0 0 0 11.9686 -4.0653 -1.9192 C 0 0 0 0 0 0 11.8602 -2.9921 -1.0011 C 0 0 0 0 0 0 10.7428 -2.1346 -1.0244 C 0 0 0 0 0 0 9.7133 -2.3453 -1.9701 C 0 0 0 0 0 0 9.8181 -3.4138 -2.8834 C 0 0 0 0 0 0 10.9407 -4.2777 -2.8654 C 0 0 0 0 0 0 11.1019 -5.3379 -3.7320 O 0 0 0 0 0 0 10.0958 -5.5970 -4.6990 C 0 0 0 0 0 0 8.5011 -1.4250 -2.0390 C 0 0 0 0 0 0 9.6234 0.0581 -0.4241 C 0 0 0 0 0 0 10.6378 -1.0144 -0.0054 C 0 0 0 0 0 0 7.1916 0.3503 -0.8846 C 0 0 0 0 0 0 5.8982 -0.4176 -0.5613 C 0 0 2 0 0 0 5.6053 -1.0445 -1.4060 H 0 0 0 0 0 0 4.7246 0.4962 -0.1821 C 0 0 0 0 0 0 3.5775 -0.3352 -0.1324 O 0 0 0 0 0 0 2.3662 0.2397 0.1852 C 0 0 0 0 0 0 1.2452 -0.6145 0.2146 C 0 0 0 0 0 0 -0.0334 -0.1158 0.5296 C 0 0 0 0 0 0 -0.2036 1.2501 0.8201 C 0 0 0 0 0 0 0.9066 2.1142 0.7944 C 0 0 0 0 0 0 2.1860 1.6154 0.4791 C 0 0 0 0 0 0 6.2049 -1.2405 0.5494 O 0 0 0 0 0 0 14.5782 -3.7945 -1.1467 H 0 0 0 0 0 0 13.7429 -4.8646 0.0071 H 0 0 0 0 0 0 14.8474 -5.5323 -1.1879 H 0 0 0 0 0 0 12.6303 -2.8176 -0.2649 H 0 0 0 0 0 0 9.0278 -3.5601 -3.6036 H 0 0 0 0 0 0 9.1383 -5.8235 -4.2284 H 0 0 0 0 0 0 9.9759 -4.7577 -5.3851 H 0 0 0 0 0 0 10.3842 -6.4658 -5.2908 H 0 0 0 0 0 0 7.6080 -2.0351 -2.1821 H 0 0 0 0 0 0 8.6061 -0.7944 -2.9237 H 0 0 0 0 0 0 10.0157 0.6465 -1.2559 H 0 0 0 0 0 0 9.4754 0.7458 0.4101 H 0 0 0 0 0 0 10.3535 -1.4523 0.9532 H 0 0 0 0 0 0 11.6195 -0.5598 0.1416 H 0 0 0 0 0 0 7.1289 0.8578 -1.8489 H 0 0 0 0 0 0 7.3178 1.1312 -0.1323 H 0 0 0 0 0 0 4.5868 1.2624 -0.9474 H 0 0 0 0 0 0 4.9033 0.9925 0.7740 H 0 0 0 0 0 0 1.3632 -1.6651 -0.0070 H 0 0 0 0 0 0 -0.8846 -0.7816 0.5486 H 0 0 0 0 0 0 -1.1849 1.6339 1.0623 H 0 0 0 0 0 0 0.7738 3.1632 1.0182 H 0 0 0 0 0 0 3.0071 2.3147 0.4722 H 0 0 0 0 0 0 5.3766 -1.5719 0.8926 H 0 0 0 0 0 0 8.3471 -0.5796 -0.8277 N 0 3 1 0 0 0 8.0666 -1.2046 -0.0742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 50 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863703 > 15_R_25_17_14_16 > 50_R_14_11_12_51 > 34.4729 > 9.80356e-05 > 1 > 15_R_25_17_14_16 > 50_R_14_11_12_51 > 15_R_25_17_14_16 > 50_R_14_11_12_51 > ZINC03863703-2337 $$$$ ZINC03863708 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.2090 1.2506 -0.0475 C 0 0 0 0 0 0 -0.6661 1.5708 1.1910 C 0 0 1 0 0 0 -0.8156 3.1097 1.3236 C 0 0 0 0 0 0 -1.6579 3.7391 0.1987 C 0 0 0 0 0 0 -3.0340 3.0701 0.0727 C 0 0 0 0 0 0 -2.9009 1.5614 -0.0387 C 0 0 0 0 0 0 -3.4613 0.8806 -1.0550 C 0 0 0 0 0 0 -2.0838 0.9336 1.0931 C 0 0 1 0 0 0 -2.6295 1.2254 1.9879 H 0 0 0 0 0 0 -2.0288 -0.6129 1.0676 C 0 0 0 0 0 0 -1.1841 -1.2385 2.2016 C 0 0 1 0 0 0 -0.8922 -2.2250 1.8336 H 0 0 0 0 0 0 0.1320 -0.5058 2.5163 C 0 0 1 0 0 0 0.9261 -0.8463 1.8507 H 0 0 0 0 0 0 0.0237 1.0339 2.4671 C 0 0 0 0 0 0 0.4067 -0.9113 3.8490 O 0 0 0 0 0 0 -0.6407 -1.4187 4.4923 C 0 0 0 0 0 0 -0.7328 -1.6766 5.6901 O 0 0 0 0 0 0 -1.8427 -1.5118 3.5638 C 0 0 1 0 0 0 -2.2152 -2.5370 3.5723 H 0 0 0 0 0 0 -2.9579 -0.5533 4.0463 C 0 0 0 0 0 0 -4.3938 0.0458 5.9952 C 0 0 0 0 0 0 -4.9195 -0.4497 7.3282 C 0 0 0 0 0 0 -6.1407 -1.1503 7.4216 C 0 0 0 0 0 0 -6.5780 -1.5818 8.6837 C 0 0 0 0 0 0 -5.7925 -1.2881 9.8119 C 0 0 0 0 0 0 -4.6323 -0.6093 9.7277 N 0 0 0 0 0 0 -4.2169 -0.1877 8.5237 C 0 0 0 0 0 0 0.4217 0.1877 -0.1522 H 0 0 0 0 0 0 1.1714 1.7610 0.0069 H 0 0 0 0 0 0 -0.2645 1.5624 -0.9784 H 0 0 0 0 0 0 -1.2845 3.3573 2.2769 H 0 0 0 0 0 0 0.1666 3.5850 1.3474 H 0 0 0 0 0 0 -1.1281 3.6676 -0.7517 H 0 0 0 0 0 0 -1.7839 4.8065 0.3850 H 0 0 0 0 0 0 -3.5668 3.4753 -0.7891 H 0 0 0 0 0 0 -3.6404 3.3033 0.9485 H 0 0 0 0 0 0 -3.3740 -0.1893 -1.1635 H 0 0 0 0 0 0 -4.0201 1.3976 -1.8225 H 0 0 0 0 0 0 -1.5898 -0.9254 0.1187 H 0 0 0 0 0 0 -3.0335 -1.0365 1.0701 H 0 0 0 0 0 0 1.0234 1.4618 2.5603 H 0 0 0 0 0 0 -0.5213 1.3887 3.3415 H 0 0 0 0 0 0 -2.5655 0.4622 4.1187 H 0 0 0 0 0 0 -3.7782 -0.5294 3.3279 H 0 0 0 0 0 0 -3.8644 0.9892 6.1449 H 0 0 0 0 0 0 -5.2339 0.2562 5.3304 H 0 0 0 0 0 0 -6.7363 -1.3602 6.5446 H 0 0 0 0 0 0 -7.5068 -2.1235 8.7997 H 0 0 0 0 0 0 -6.1001 -1.6043 10.7979 H 0 0 0 0 0 0 -3.2842 0.3572 8.5076 H 0 0 0 0 0 0 -3.4917 -0.9487 5.3754 N 0 3 0 0 0 0 -2.6950 -1.0970 5.9909 H 0 0 0 0 0 0 -3.9761 -1.8317 5.2954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03863708 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_R_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 14.1951 > 0.000104931 > 1 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_R_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 2_S_8_15_3_1 > 8_R_2_6_10_9 > 11_R_13_19_10_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > ZINC03863708-2338 $$$$ ZINC03863710 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0948 1.8499 2.1565 C 0 0 0 0 0 0 -0.3347 1.3278 -0.2778 C 0 0 1 0 0 0 -0.5687 0.2765 -0.1013 H 0 0 0 0 0 0 -1.1630 1.8158 -1.4929 C 0 0 0 0 0 0 -2.6742 1.7535 -1.2410 C 0 0 0 0 0 0 -3.0309 2.4978 0.0500 C 0 0 0 0 0 0 -2.2113 1.9751 1.2505 C 0 0 1 0 0 0 -2.4002 2.6678 2.0740 H 0 0 0 0 0 0 -2.6387 0.5494 1.7124 C 0 0 0 0 0 0 -3.9985 0.4982 2.4263 C 0 0 0 0 0 0 -4.5308 1.5547 2.7624 O 0 0 0 0 0 0 -4.5989 -0.8411 2.6809 C 0 0 0 0 0 0 -3.9060 -2.0456 2.4023 C 0 0 0 0 0 0 -4.5093 -3.2920 2.6631 C 0 0 0 0 0 0 -5.8057 -3.3501 3.2065 C 0 0 0 0 0 0 -6.5001 -2.1606 3.4924 C 0 0 0 0 0 0 -5.8990 -0.9138 3.2326 C 0 0 0 0 0 0 1.1890 1.4294 -0.5754 C 0 0 0 0 0 0 1.7044 0.4937 -1.6885 C 0 0 1 0 0 0 1.2078 0.7041 -2.6365 H 0 0 0 0 0 0 3.1972 0.6763 -1.8974 C 0 0 0 0 0 0 4.1271 0.0374 -1.0465 C 0 0 0 0 0 0 5.5099 0.2191 -1.2422 C 0 0 0 0 0 0 5.9711 1.0411 -2.2878 C 0 0 0 0 0 0 5.0496 1.6812 -3.1380 C 0 0 0 0 0 0 3.6664 1.5002 -2.9433 C 0 0 0 0 0 0 1.3871 -0.8284 -1.3149 O 0 0 0 0 0 0 1.0744 2.3169 2.0507 H 0 0 0 0 0 0 -0.3529 2.2873 3.0504 H 0 0 0 0 0 0 0.2446 0.7851 2.3424 H 0 0 0 0 0 0 -0.8816 2.8375 -1.7544 H 0 0 0 0 0 0 -0.9462 1.2103 -2.3736 H 0 0 0 0 0 0 -3.2116 2.1918 -2.0842 H 0 0 0 0 0 0 -3.0033 0.7146 -1.1872 H 0 0 0 0 0 0 -2.8456 3.5649 -0.0864 H 0 0 0 0 0 0 -4.1027 2.4157 0.2407 H 0 0 0 0 0 0 -2.6658 -0.1338 0.8647 H 0 0 0 0 0 0 -1.9195 0.1417 2.4209 H 0 0 0 0 0 0 -2.9079 -2.0469 1.9925 H 0 0 0 0 0 0 -3.9785 -4.2093 2.4493 H 0 0 0 0 0 0 -6.2678 -4.3067 3.4071 H 0 0 0 0 0 0 -7.4953 -2.2047 3.9128 H 0 0 0 0 0 0 -6.4487 -0.0103 3.4611 H 0 0 0 0 0 0 1.4500 2.4589 -0.8259 H 0 0 0 0 0 0 1.7733 1.1777 0.3086 H 0 0 0 0 0 0 3.7860 -0.5972 -0.2409 H 0 0 0 0 0 0 6.2198 -0.2742 -0.5930 H 0 0 0 0 0 0 7.0328 1.1778 -2.4401 H 0 0 0 0 0 0 5.4076 2.3089 -3.9423 H 0 0 0 0 0 0 2.9733 1.9968 -3.6071 H 0 0 0 0 0 0 1.8168 -1.4129 -1.9290 H 0 0 0 0 0 0 -0.7484 2.0845 0.9521 N 0 3 1 0 0 0 -0.6109 3.0601 0.7243 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03863710 > 2_S_52_18_4_3 > 7_S_52_9_6_8 > 19_S_27_21_18_20 > 52_S_7_2_1_53 > 56.3178 > 5.54609e-05 > 1 > 2_S_52_18_4_3 > 7_S_52_9_6_8 > 19_S_27_21_18_20 > 52_S_7_2_1_53 > 2_S_52_18_4_3 > 7_S_52_9_6_8 > 19_S_27_21_18_20 > 52_S_7_2_1_53 > ZINC03863710-2339 $$$$ ZINC03863714 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.0223 6.6465 -7.3982 C 0 0 0 0 0 0 0.6542 5.2552 -7.3027 C 0 0 0 0 0 0 -0.1162 4.4525 -6.4248 O 0 0 0 0 0 0 0.2593 3.1807 -6.1921 C 0 0 0 0 0 0 1.2439 2.6303 -6.6900 O 0 0 0 0 0 0 -0.6392 2.4831 -5.2687 C 0 0 0 0 0 0 -0.6168 1.2149 -4.7419 C 0 0 0 0 0 0 -1.7903 1.0442 -3.9158 C 0 0 0 0 0 0 -2.3795 0.0007 -3.1602 C 0 0 0 0 0 0 -3.5807 0.1952 -2.4471 C 0 0 0 0 0 0 -4.2313 1.4426 -2.4759 C 0 0 0 0 0 0 -3.6830 2.4974 -3.2271 C 0 0 0 0 0 0 -2.4871 2.2932 -3.9369 C 0 0 0 0 0 0 -1.7544 3.1277 -4.7586 N 0 0 0 0 0 0 -1.9708 4.0842 -5.0004 H 0 0 0 0 0 0 0.3830 0.2561 -5.0593 N 0 0 0 0 0 0 0.9031 -0.6802 -4.2538 C 0 0 0 0 0 0 0.5544 -0.8720 -3.0937 O 0 0 0 0 0 0 2.0269 -1.5386 -4.8410 C 0 0 0 0 0 0 2.6763 -2.4470 -3.7690 C 0 0 0 0 0 0 3.5616 -4.2545 -5.2321 C 0 0 0 0 0 0 4.8424 -4.9120 -5.7765 C 0 0 0 0 0 0 5.7166 -5.4521 -4.6372 C 0 0 0 0 0 0 6.0042 -4.3406 -3.6196 C 0 0 0 0 0 0 4.6994 -3.6965 -3.1185 C 0 0 0 0 0 0 -0.9966 6.5910 -7.7824 H 0 0 0 0 0 0 -0.0112 7.1319 -6.4225 H 0 0 0 0 0 0 0.5956 7.2872 -8.0686 H 0 0 0 0 0 0 1.6780 5.3318 -6.9334 H 0 0 0 0 0 0 0.6947 4.7922 -8.2899 H 0 0 0 0 0 0 -1.9007 -0.9640 -3.1212 H 0 0 0 0 0 0 -4.0048 -0.6167 -1.8722 H 0 0 0 0 0 0 -5.1517 1.5869 -1.9263 H 0 0 0 0 0 0 -4.1854 3.4526 -3.2587 H 0 0 0 0 0 0 0.8406 0.4092 -5.9471 H 0 0 0 0 0 0 1.5996 -2.1265 -5.6533 H 0 0 0 0 0 0 2.7717 -0.8705 -5.2756 H 0 0 0 0 0 0 2.9680 -1.8184 -2.9241 H 0 0 0 0 0 0 1.9435 -3.1555 -3.3758 H 0 0 0 0 0 0 2.9283 -5.0090 -4.7606 H 0 0 0 0 0 0 2.9940 -3.8533 -6.0719 H 0 0 0 0 0 0 5.4113 -4.1937 -6.3698 H 0 0 0 0 0 0 4.5826 -5.7249 -6.4574 H 0 0 0 0 0 0 6.6516 -5.8519 -5.0347 H 0 0 0 0 0 0 5.2136 -6.2868 -4.1449 H 0 0 0 0 0 0 6.6491 -3.5839 -4.0701 H 0 0 0 0 0 0 6.5647 -4.7494 -2.7765 H 0 0 0 0 0 0 4.9466 -2.8850 -2.4313 H 0 0 0 0 0 0 4.1204 -4.4240 -2.5454 H 0 0 0 0 0 0 3.8794 -3.1794 -4.2498 N 0 3 0 0 0 0 4.4630 -2.5049 -4.7249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863714 > 33.1933 > 6.10743e-05 > 1 > ZINC03863714-2340 $$$$ ZINC03863715 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.7022 2.0025 1.4485 C 0 0 0 0 0 0 -0.0488 0.0459 0.0876 C 0 0 0 0 0 0 0.3958 -0.3877 -1.3177 C 0 0 0 0 0 0 1.6828 0.2933 -1.7386 C 0 0 0 0 0 0 2.1100 1.4780 -1.1024 C 0 0 0 0 0 0 3.2950 2.0871 -1.5722 C 0 0 0 0 0 0 3.9936 1.5033 -2.6446 C 0 0 0 0 0 0 3.4738 0.3176 -3.2100 C 0 0 0 0 0 0 2.3377 -0.2688 -2.7665 N 0 0 0 0 0 0 4.2537 -0.5186 -4.5599 S 0 0 0 0 0 0 3.2654 -1.9943 -4.9285 C 0 0 0 0 0 0 3.9227 -2.7809 -6.0452 C 0 0 0 0 0 0 3.6862 -2.4361 -7.3913 C 0 0 0 0 0 0 4.2994 -3.1637 -8.4304 C 0 0 0 0 0 0 5.1622 -4.2483 -8.1344 C 0 0 0 0 0 0 5.3955 -4.5814 -6.7856 C 0 0 0 0 0 0 4.7849 -3.8548 -5.7456 C 0 0 0 0 0 0 5.8022 -5.0138 -9.0838 O 0 0 0 0 0 0 5.6149 -4.6811 -10.4515 C 0 0 0 0 0 0 5.2134 2.1380 -3.1224 C 0 0 0 0 0 0 6.1797 2.6517 -3.4924 N 0 0 0 0 0 0 1.3475 2.0743 0.0761 C 0 0 0 0 0 0 -0.1955 1.6393 2.3446 H 0 0 0 0 0 0 -0.7168 3.0932 1.4884 H 0 0 0 0 0 0 -1.7381 1.6611 1.4857 H 0 0 0 0 0 0 0.6155 -0.3904 0.8366 H 0 0 0 0 0 0 -1.0474 -0.3470 0.2856 H 0 0 0 0 0 0 0.5296 -1.4709 -1.3501 H 0 0 0 0 0 0 -0.3726 -0.1501 -2.0549 H 0 0 0 0 0 0 3.6676 2.9918 -1.1115 H 0 0 0 0 0 0 3.1790 -2.6109 -4.0334 H 0 0 0 0 0 0 2.2573 -1.6985 -5.2199 H 0 0 0 0 0 0 3.0379 -1.6069 -7.6337 H 0 0 0 0 0 0 4.0943 -2.8681 -9.4477 H 0 0 0 0 0 0 6.0559 -5.4033 -6.5504 H 0 0 0 0 0 0 4.9872 -4.1252 -4.7197 H 0 0 0 0 0 0 4.5688 -4.7765 -10.7454 H 0 0 0 0 0 0 5.9611 -3.6693 -10.6668 H 0 0 0 0 0 0 6.1944 -5.3658 -11.0707 H 0 0 0 0 0 0 1.3002 3.1594 -0.0358 H 0 0 0 0 0 0 1.9217 1.8728 0.9831 H 0 0 0 0 0 0 -0.0291 1.5264 0.2158 N 0 3 2 0 0 0 -0.5681 1.8948 -0.5578 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 3 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03863715 > 42_R_22_2_1_43 > 12.2408 > 0.000109889 > 1 > 42_R_22_2_1_43 > 42_R_22_2_1_43 > ZINC03863715-2341 $$$$ ZINC03863738 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.8700 6.1927 1.1041 C 0 0 0 0 0 0 0.7568 5.3876 0.7373 O 0 0 0 0 0 0 -0.0799 4.9369 1.7372 C 0 0 0 0 0 0 0.0209 5.3600 3.0865 C 0 0 0 0 0 0 -0.8760 4.8795 4.0581 C 0 0 0 0 0 0 -1.8881 3.9750 3.6964 C 0 0 0 0 0 0 -1.9997 3.5480 2.3620 C 0 0 0 0 0 0 -1.0956 4.0157 1.3792 C 0 0 0 0 0 0 -1.2341 3.5472 -0.0722 C 0 0 2 0 0 0 -0.3591 3.8805 -0.6263 H 0 0 0 0 0 0 -2.4810 4.1920 -0.7603 C 0 0 2 0 0 0 -3.3500 3.7927 -0.2317 H 0 0 0 0 0 0 -2.6413 3.8116 -2.2682 C 0 0 0 0 0 0 -1.9275 5.9988 -3.0699 C 0 0 0 0 0 0 -1.5831 6.4025 -1.6120 C 0 0 0 0 0 0 -2.5816 5.7411 -0.6330 C 0 0 0 0 0 0 -4.0032 6.1512 -1.0811 C 0 0 0 0 0 0 -4.2766 5.6170 -2.5122 C 0 0 0 0 0 0 -1.2180 2.0020 -0.1765 C 0 0 0 0 0 0 -2.2573 1.4318 -0.5172 O 0 0 0 0 0 0 0.0510 1.2589 0.0887 C 0 0 0 0 0 0 1.2841 1.9100 0.3391 C 0 0 0 0 0 0 2.4551 1.1631 0.5741 C 0 0 0 0 0 0 2.4119 -0.2427 0.5580 C 0 0 0 0 0 0 1.1955 -0.9024 0.3065 C 0 0 0 0 0 0 0.0243 -0.1560 0.0725 C 0 0 0 0 0 0 1.5508 7.1496 1.5193 H 0 0 0 0 0 0 2.5134 5.6828 1.8230 H 0 0 0 0 0 0 2.4702 6.4032 0.2191 H 0 0 0 0 0 0 0.7780 6.0584 3.4093 H 0 0 0 0 0 0 -0.7869 5.2070 5.0844 H 0 0 0 0 0 0 -2.5759 3.6064 4.4450 H 0 0 0 0 0 0 -2.7841 2.8499 2.1047 H 0 0 0 0 0 0 -1.7127 3.4071 -2.6753 H 0 0 0 0 0 0 -3.3891 3.0240 -2.3810 H 0 0 0 0 0 0 -1.0482 5.5833 -3.5659 H 0 0 0 0 0 0 -2.2185 6.8775 -3.6487 H 0 0 0 0 0 0 -1.6114 7.4886 -1.5053 H 0 0 0 0 0 0 -0.5602 6.1117 -1.3702 H 0 0 0 0 0 0 -2.4079 6.0826 0.3890 H 0 0 0 0 0 0 -4.1043 7.2380 -1.0560 H 0 0 0 0 0 0 -4.7516 5.7687 -0.3842 H 0 0 0 0 0 0 -4.6215 6.4256 -3.1593 H 0 0 0 0 0 0 -5.0777 4.8754 -2.4939 H 0 0 0 0 0 0 1.3642 2.9845 0.3632 H 0 0 0 0 0 0 3.3902 1.6683 0.7712 H 0 0 0 0 0 0 3.3102 -0.8154 0.7413 H 0 0 0 0 0 0 1.1603 -1.9828 0.2964 H 0 0 0 0 0 0 -0.9006 -0.6845 -0.1152 H 0 0 0 0 0 0 -3.0375 5.0040 -3.0703 N 0 3 0 0 0 0 -3.2170 4.7109 -4.0221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863738 > 9_S_19_8_11_10 > 11_R_13_9_16_12 > 86.8273 > 7.81835e-05 > 1 > 9_S_19_8_11_10 > 11_R_13_9_16_12 > 9_S_19_8_11_10 > 11_R_13_9_16_12 > ZINC03863738-2342 $$$$ ZINC03863741 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.7310 7.4205 -0.8095 C 0 0 0 0 0 0 -3.6288 6.4002 0.1542 C 0 0 0 0 0 0 -2.4587 5.6196 0.2313 C 0 0 0 0 0 0 -1.3793 5.8422 -0.6538 C 0 0 0 0 0 0 -1.4927 6.8767 -1.6095 C 0 0 0 0 0 0 -2.6605 7.6605 -1.6907 C 0 0 0 0 0 0 -0.1546 5.0227 -0.5774 C 0 0 0 0 0 0 -0.1249 3.6171 -0.7756 C 0 0 0 0 0 0 -1.2697 2.8539 -1.1097 C 0 0 0 0 0 0 -1.1673 1.4594 -1.2862 C 0 0 0 0 0 0 0.0766 0.8161 -1.1346 C 0 0 0 0 0 0 1.2264 1.5666 -0.8141 C 0 0 0 0 0 0 1.1262 2.9663 -0.6389 C 0 0 0 0 0 0 2.2497 3.7634 -0.3255 C 0 0 0 0 0 0 2.1539 5.1049 -0.1690 N 0 0 0 0 0 0 0.9750 5.7191 -0.2925 N 0 0 0 0 0 0 3.5022 3.1900 -0.2099 O 0 0 0 0 0 0 4.5254 3.9690 0.4068 C 0 0 0 0 0 0 5.8291 3.1608 0.3081 C 0 0 0 0 0 0 7.1195 1.6979 -1.2103 C 0 0 0 0 0 0 7.4658 1.3952 -2.6808 C 0 0 0 0 0 0 8.0174 2.5622 -3.2739 O 0 0 0 0 0 0 7.1113 3.6563 -3.2897 C 0 0 0 0 0 0 6.7528 4.0315 -1.8385 C 0 0 0 0 0 0 -4.6265 8.0232 -0.8680 H 0 0 0 0 0 0 -4.4466 6.2205 0.8377 H 0 0 0 0 0 0 -2.3872 4.8443 0.9806 H 0 0 0 0 0 0 -0.6718 7.0720 -2.2845 H 0 0 0 0 0 0 -2.7332 8.4491 -2.4260 H 0 0 0 0 0 0 -2.2309 3.3324 -1.2375 H 0 0 0 0 0 0 -2.0461 0.8801 -1.5373 H 0 0 0 0 0 0 0.1415 -0.2559 -1.2655 H 0 0 0 0 0 0 2.1728 1.0646 -0.6922 H 0 0 0 0 0 0 4.6570 4.9409 -0.0709 H 0 0 0 0 0 0 4.2719 4.1514 1.4528 H 0 0 0 0 0 0 6.6423 3.6882 0.8103 H 0 0 0 0 0 0 5.6855 2.2286 0.8576 H 0 0 0 0 0 0 8.0372 1.9019 -0.6545 H 0 0 0 0 0 0 6.6660 0.8154 -0.7555 H 0 0 0 0 0 0 6.5856 1.0665 -3.2362 H 0 0 0 0 0 0 8.1975 0.5883 -2.7381 H 0 0 0 0 0 0 6.2194 3.4026 -3.8654 H 0 0 0 0 0 0 7.5841 4.5010 -3.7923 H 0 0 0 0 0 0 6.0383 4.8551 -1.8539 H 0 0 0 0 0 0 7.6461 4.3994 -1.3294 H 0 0 0 0 0 0 6.2000 2.8613 -1.1026 N 0 3 0 0 0 0 5.3361 2.5966 -1.5617 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863741 > 90.9057 > 5.47565e-05 > 1 > ZINC03863741-2343 $$$$ ZINC03863748 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.9328 9.3742 -3.4968 C 0 0 0 0 0 0 3.3161 9.5861 -2.9525 C 0 0 0 0 0 0 1.8519 8.2773 -1.4609 C 0 0 0 0 0 0 0.9052 7.0646 -1.3847 C 0 0 0 0 0 0 0.6860 6.5542 0.0507 C 0 0 0 0 0 0 -0.2670 5.4616 0.0568 N 0 0 0 0 0 0 -1.6594 5.5892 0.0412 C 0 0 0 0 0 0 -2.4688 6.7459 0.0439 C 0 0 0 0 0 0 -3.8709 6.6275 0.0161 C 0 0 0 0 0 0 -4.4677 5.3540 -0.0160 C 0 0 0 0 0 0 -3.6618 4.1996 -0.0173 C 0 0 0 0 0 0 -2.2523 4.2935 0.0129 C 0 0 0 0 0 0 -1.1804 3.3388 0.0236 C 0 0 0 0 0 0 0.0236 4.0928 0.0597 C 0 0 0 0 0 0 1.2432 3.3952 0.0877 C 0 0 0 0 0 0 1.2221 1.9900 0.0716 C 0 0 0 0 0 0 2.4268 1.2557 0.0973 C 0 0 0 0 0 0 2.4091 -0.1578 0.0798 C 0 0 0 0 0 0 1.1599 -0.8162 0.0389 C 0 0 0 0 0 0 -0.0400 -0.0778 0.0140 C 0 0 0 0 0 0 -0.0334 1.3311 0.0292 C 0 0 0 0 0 0 -1.2044 2.0033 0.0018 N 0 0 0 0 0 0 3.6712 -0.9270 0.1007 N 0 3 0 0 0 0 3.6047 -2.1510 0.1041 O 0 0 0 0 0 0 4.7255 -0.2985 0.1068 O 0 5 0 0 0 0 0.6148 10.2596 -2.9433 H 0 0 0 0 0 0 1.1663 9.6854 -4.5165 H 0 0 0 0 0 0 0.0826 8.6948 -3.5640 H 0 0 0 0 0 0 4.1979 9.0699 -2.5690 H 0 0 0 0 0 0 3.5260 9.8545 -3.9895 H 0 0 0 0 0 0 3.1927 10.5104 -2.3848 H 0 0 0 0 0 0 1.4579 9.1060 -0.8686 H 0 0 0 0 0 0 2.7991 7.9947 -0.9969 H 0 0 0 0 0 0 1.2948 6.2456 -1.9917 H 0 0 0 0 0 0 -0.0695 7.3175 -1.8031 H 0 0 0 0 0 0 0.3031 7.3474 0.6949 H 0 0 0 0 0 0 1.6212 6.2167 0.4988 H 0 0 0 0 0 0 -2.0251 7.7287 0.0761 H 0 0 0 0 0 0 -4.4933 7.5109 0.0251 H 0 0 0 0 0 0 -5.5443 5.2583 -0.0339 H 0 0 0 0 0 0 -4.1167 3.2194 -0.0368 H 0 0 0 0 0 0 2.1811 3.9279 0.1199 H 0 0 0 0 0 0 3.3742 1.7736 0.1321 H 0 0 0 0 0 0 1.1161 -1.8959 0.0262 H 0 0 0 0 0 0 -0.9860 -0.5995 -0.0166 H 0 0 0 0 0 0 2.1084 8.7291 -2.8572 N 0 3 0 0 0 0 2.3152 7.9009 -3.4015 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 46 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 46 47 1 0 0 0 M CHG 3 23 1 25 -1 46 1 M END > ZINC03863748 > 43.1564 > 4.68426e-05 > 1 > ZINC03863748-2344 $$$$ ZINC03863749 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.2857 -4.2663 1.2518 C 0 0 0 0 0 0 2.4781 -4.0420 0.3364 C 0 0 0 0 0 0 3.6278 -4.8423 0.5138 C 0 0 0 0 0 0 4.7532 -4.6685 -0.3115 C 0 0 0 0 0 0 4.7347 -3.6921 -1.3222 C 0 0 0 0 0 0 3.5897 -2.8930 -1.5018 C 0 0 0 0 0 0 2.4488 -3.0536 -0.6843 C 0 0 0 0 0 0 1.2877 -2.1738 -0.9177 C 0 0 0 0 0 0 1.3936 -0.7817 -0.7870 C 0 0 0 0 0 0 0.2663 0.0272 -1.0418 C 0 0 0 0 0 0 -0.9475 -0.6054 -1.4304 C 0 0 0 0 0 0 -2.1447 0.1091 -1.6998 C 0 0 0 0 0 0 -3.3190 -0.5695 -2.0740 C 0 0 0 0 0 0 -3.3163 -1.9693 -2.1818 C 0 0 0 0 0 0 -2.1354 -2.6818 -1.9109 C 0 0 0 0 0 0 -0.9490 -2.0244 -1.5363 C 0 0 0 0 0 0 0.1413 -2.7694 -1.2808 N 0 0 0 0 0 0 0.4161 1.5133 -0.9001 C 0 0 0 0 0 0 -0.0261 2.3199 -1.7152 O 0 0 0 0 0 0 1.0750 1.9089 0.1962 N 0 0 0 0 0 0 1.2583 3.3064 0.5707 C 0 0 0 0 0 0 2.2271 4.0411 -0.3888 C 0 0 0 0 0 0 3.6122 6.0630 -0.6367 C 0 0 0 0 0 0 1.1723 6.2789 -0.5182 C 0 0 0 0 0 0 0.4799 -4.7550 0.7028 H 0 0 0 0 0 0 1.5456 -4.8988 2.1008 H 0 0 0 0 0 0 0.9097 -3.3207 1.6423 H 0 0 0 0 0 0 3.6506 -5.6015 1.2829 H 0 0 0 0 0 0 5.6264 -5.2905 -0.1735 H 0 0 0 0 0 0 5.5938 -3.5638 -1.9648 H 0 0 0 0 0 0 3.5765 -2.1546 -2.2898 H 0 0 0 0 0 0 2.3510 -0.3613 -0.5179 H 0 0 0 0 0 0 -2.1940 1.1845 -1.6333 H 0 0 0 0 0 0 -4.2253 -0.0160 -2.2832 H 0 0 0 0 0 0 -4.2148 -2.4964 -2.4713 H 0 0 0 0 0 0 -2.1259 -3.7583 -1.9914 H 0 0 0 0 0 0 1.3581 1.1718 0.8286 H 0 0 0 0 0 0 0.2740 3.7774 0.5853 H 0 0 0 0 0 0 1.6338 3.3396 1.5943 H 0 0 0 0 0 0 3.2048 3.5624 -0.3053 H 0 0 0 0 0 0 1.9288 3.9257 -1.4325 H 0 0 0 0 0 0 3.6361 5.9939 -1.7261 H 0 0 0 0 0 0 3.7167 7.1148 -0.3647 H 0 0 0 0 0 0 4.4875 5.5405 -0.2469 H 0 0 0 0 0 0 0.2576 5.9381 -0.0328 H 0 0 0 0 0 0 1.2917 7.3338 -0.2650 H 0 0 0 0 0 0 1.0214 6.2110 -1.5975 H 0 0 0 0 0 0 2.3572 5.4920 -0.0885 N 0 3 0 0 0 0 2.4248 5.5816 0.9167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 48 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 48 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863749 > -4.88913 > 5.01787e-05 > 1 > ZINC03863749-2345 $$$$ ZINC03863753 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.0921 12.8835 0.2782 C 0 0 0 0 0 0 -5.6349 12.7705 -1.1787 C 0 0 0 0 0 0 -4.9896 11.5227 -1.3702 O 0 0 0 0 0 0 -4.5049 11.2093 -2.5865 C 0 0 0 0 0 0 -4.5860 11.9519 -3.5655 O 0 0 0 0 0 0 -3.8562 9.8649 -2.6286 C 0 0 0 0 0 0 -3.3061 9.4015 -3.8439 C 0 0 0 0 0 0 -2.6873 8.1391 -3.9188 C 0 0 0 0 0 0 -2.5969 7.3153 -2.7774 C 0 0 0 0 0 0 -3.1577 7.7697 -1.5593 C 0 0 0 0 0 0 -3.7770 9.0331 -1.4871 C 0 0 0 0 0 0 -1.9708 6.0483 -2.9400 N 0 0 0 0 0 0 -1.4602 5.2367 -1.9987 C 0 0 0 0 0 0 -1.4469 5.4617 -0.7897 O 0 0 0 0 0 0 -0.8291 3.9282 -2.4616 C 0 0 0 0 0 0 1.2678 3.6064 -1.1568 C 0 0 0 0 0 0 1.7394 3.2842 0.2664 C 0 0 0 0 0 0 1.3096 1.8970 0.7090 C 0 0 0 0 0 0 1.9534 1.2895 1.8065 C 0 0 0 0 0 0 1.5464 0.0175 2.2495 C 0 0 0 0 0 0 0.4923 -0.6509 1.6003 C 0 0 0 0 0 0 -0.1556 -0.0491 0.5052 C 0 0 0 0 0 0 0.2471 1.2256 0.0529 C 0 0 0 0 0 0 -0.4565 1.8440 -1.1481 C 0 0 0 0 0 0 -5.2452 12.8211 0.9617 H 0 0 0 0 0 0 -6.5928 13.8358 0.4535 H 0 0 0 0 0 0 -6.7915 12.0871 0.5333 H 0 0 0 0 0 0 -4.9495 13.5838 -1.4222 H 0 0 0 0 0 0 -6.4918 12.8516 -1.8494 H 0 0 0 0 0 0 -3.3597 10.0201 -4.7299 H 0 0 0 0 0 0 -2.2799 7.8220 -4.8679 H 0 0 0 0 0 0 -3.1388 7.1698 -0.6623 H 0 0 0 0 0 0 -4.1941 9.3537 -0.5427 H 0 0 0 0 0 0 -1.8675 5.7629 -3.9023 H 0 0 0 0 0 0 -0.1207 4.0984 -3.2742 H 0 0 0 0 0 0 -1.6294 3.2970 -2.8518 H 0 0 0 0 0 0 1.4576 4.6606 -1.3667 H 0 0 0 0 0 0 1.8380 3.0272 -1.8857 H 0 0 0 0 0 0 2.8262 3.3682 0.3270 H 0 0 0 0 0 0 1.3332 4.0095 0.9741 H 0 0 0 0 0 0 2.7601 1.7931 2.3221 H 0 0 0 0 0 0 2.0415 -0.4465 3.0917 H 0 0 0 0 0 0 0.1831 -1.6283 1.9452 H 0 0 0 0 0 0 -0.9602 -0.5824 0.0177 H 0 0 0 0 0 0 -1.5324 1.6898 -1.0469 H 0 0 0 0 0 0 -0.1348 1.3118 -2.0450 H 0 0 0 0 0 0 -0.1748 3.2923 -1.2913 N 0 3 2 0 0 0 -0.6297 3.7674 -0.5132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03863753 > 47_R_15_24_16_48 > 6.03895 > 7.11434e-05 > 1 > 47_R_15_24_16_48 > 47_R_15_24_16_48 > ZINC03863753-2346 $$$$ ZINC03863764 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.0202 8.1992 -0.8718 C 0 0 0 0 0 0 -3.7599 7.3624 -0.7921 C 0 0 0 0 0 0 -3.6479 6.3395 0.1699 C 0 0 0 0 0 0 -2.4722 5.5677 0.2454 C 0 0 0 0 0 0 -1.3942 5.7999 -0.6381 C 0 0 0 0 0 0 -1.5143 6.8362 -1.5902 C 0 0 0 0 0 0 -2.6872 7.6118 -1.6705 C 0 0 0 0 0 0 -0.1647 4.9877 -0.5639 C 0 0 0 0 0 0 -0.1269 3.5834 -0.7695 C 0 0 0 0 0 0 -1.2670 2.8157 -1.1090 C 0 0 0 0 0 0 -1.1567 1.4228 -1.2929 C 0 0 0 0 0 0 0.0906 0.7856 -1.1432 C 0 0 0 0 0 0 1.2358 1.5407 -0.8174 C 0 0 0 0 0 0 1.1276 2.9389 -0.6348 C 0 0 0 0 0 0 2.2462 3.7407 -0.3158 C 0 0 0 0 0 0 2.1428 5.0807 -0.1523 N 0 0 0 0 0 0 0.9607 5.6889 -0.2740 N 0 0 0 0 0 0 3.5019 3.1737 -0.2024 O 0 0 0 0 0 0 4.5199 3.9543 0.4208 C 0 0 0 0 0 0 5.8292 3.1567 0.3116 C 0 0 0 0 0 0 7.1258 1.7177 -1.2245 C 0 0 0 0 0 0 7.4699 1.4318 -2.6988 C 0 0 0 0 0 0 8.0118 2.6083 -3.2821 O 0 0 0 0 0 0 7.0982 3.6963 -3.2845 C 0 0 0 0 0 0 6.7414 4.0548 -1.8287 C 0 0 0 0 0 0 -4.9317 9.0750 -0.2283 H 0 0 0 0 0 0 -5.1989 8.5400 -1.8921 H 0 0 0 0 0 0 -5.8912 7.6259 -0.5528 H 0 0 0 0 0 0 -4.4600 6.1469 0.8567 H 0 0 0 0 0 0 -2.3958 4.7911 0.9927 H 0 0 0 0 0 0 -0.6943 7.0398 -2.2636 H 0 0 0 0 0 0 -2.7570 8.4013 -2.4054 H 0 0 0 0 0 0 -2.2306 3.2900 -1.2352 H 0 0 0 0 0 0 -2.0320 0.8401 -1.5481 H 0 0 0 0 0 0 0.1616 -0.2853 -1.2798 H 0 0 0 0 0 0 2.1849 1.0434 -0.6970 H 0 0 0 0 0 0 4.6443 4.9319 -0.0469 H 0 0 0 0 0 0 4.2664 4.1241 1.4689 H 0 0 0 0 0 0 6.6397 3.6851 0.8170 H 0 0 0 0 0 0 5.6937 2.2182 0.8524 H 0 0 0 0 0 0 8.0437 1.9226 -0.6693 H 0 0 0 0 0 0 6.6797 0.8277 -0.7771 H 0 0 0 0 0 0 6.5904 1.1026 -3.2549 H 0 0 0 0 0 0 8.2070 0.6306 -2.7662 H 0 0 0 0 0 0 6.2063 3.4422 -3.8601 H 0 0 0 0 0 0 7.5637 4.5492 -3.7802 H 0 0 0 0 0 0 6.0213 4.8736 -1.8340 H 0 0 0 0 0 0 7.6336 4.4238 -1.3185 H 0 0 0 0 0 0 6.1987 2.8736 -1.1029 N 0 3 0 0 0 0 5.3353 2.6075 -1.5623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863764 > 88.5647 > 5.30881e-05 > 1 > ZINC03863764-2347 $$$$ ZINC03863767 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.7559 7.3815 -0.7523 C 0 0 0 0 0 0 -3.6480 6.3341 0.1812 C 0 0 0 0 0 0 -2.4657 5.5712 0.2494 C 0 0 0 0 0 0 -1.3797 5.8387 -0.6150 C 0 0 0 0 0 0 -1.4993 6.8997 -1.5404 C 0 0 0 0 0 0 -2.6792 7.6660 -1.6125 C 0 0 0 0 0 0 -0.1422 5.0378 -0.5481 C 0 0 0 0 0 0 -0.0858 3.6400 -0.7903 C 0 0 0 0 0 0 -1.2132 2.8688 -1.1630 C 0 0 0 0 0 0 -1.0845 1.4828 -1.3832 C 0 0 0 0 0 0 0.1683 0.8560 -1.2364 C 0 0 0 0 0 0 1.3010 1.6147 -0.8769 C 0 0 0 0 0 0 1.1747 3.0063 -0.6583 C 0 0 0 0 0 0 2.2803 3.8120 -0.3060 C 0 0 0 0 0 0 2.1590 5.1459 -0.1069 N 0 0 0 0 0 0 0.9713 5.7436 -0.2259 N 0 0 0 0 0 0 3.5414 3.2563 -0.1889 O 0 0 0 0 0 0 4.5584 4.0599 0.4053 C 0 0 0 0 0 0 5.8653 3.2555 0.3365 C 0 0 0 0 0 0 7.0843 1.6697 -1.1193 C 0 0 0 0 0 0 7.2942 1.2036 -2.5706 C 0 0 0 0 0 0 7.8574 2.3357 -3.4400 C 0 0 0 0 0 0 6.9623 3.5778 -3.3361 C 0 0 0 0 0 0 6.7598 3.9966 -1.8694 C 0 0 0 0 0 0 -4.6609 7.9706 -0.8040 H 0 0 0 0 0 0 -4.4709 6.1200 0.8485 H 0 0 0 0 0 0 -2.3902 4.7745 0.9755 H 0 0 0 0 0 0 -0.6739 7.1290 -2.1990 H 0 0 0 0 0 0 -2.7566 8.4752 -2.3247 H 0 0 0 0 0 0 -2.1807 3.3350 -1.2883 H 0 0 0 0 0 0 -1.9499 0.8973 -1.6648 H 0 0 0 0 0 0 0.2533 -0.2098 -1.4023 H 0 0 0 0 0 0 2.2538 1.1241 -0.7612 H 0 0 0 0 0 0 4.6803 5.0156 -0.1065 H 0 0 0 0 0 0 4.3036 4.2765 1.4446 H 0 0 0 0 0 0 6.6848 3.8147 0.7916 H 0 0 0 0 0 0 5.7324 2.3590 0.9447 H 0 0 0 0 0 0 8.0472 1.8911 -0.6542 H 0 0 0 0 0 0 6.6407 0.8533 -0.5464 H 0 0 0 0 0 0 6.3515 0.8490 -2.9912 H 0 0 0 0 0 0 7.9737 0.3495 -2.5924 H 0 0 0 0 0 0 7.9346 2.0114 -4.4796 H 0 0 0 0 0 0 8.8723 2.5805 -3.1209 H 0 0 0 0 0 0 5.9975 3.3789 -3.8062 H 0 0 0 0 0 0 7.4072 4.4002 -3.8996 H 0 0 0 0 0 0 6.0918 4.8579 -1.8442 H 0 0 0 0 0 0 7.7096 4.3268 -1.4437 H 0 0 0 0 0 0 6.2089 2.8724 -1.0600 N 0 3 0 0 0 0 5.3323 2.6050 -1.4910 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863767 > 85.729 > 9.21755e-05 > 1 > ZINC03863767-2348 $$$$ ZINC03863773 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.9901 2.0513 0.6799 C 0 0 0 0 0 0 -1.5412 2.4020 0.5648 C 0 0 0 0 0 0 -0.4427 1.5865 0.4171 C 0 0 0 0 0 0 0.7074 2.4593 0.3682 C 0 0 0 0 0 0 2.1024 2.2620 0.2406 C 0 0 0 0 0 0 3.0104 3.3382 0.2066 C 0 0 0 0 0 0 2.5185 4.6627 0.3095 C 0 0 0 0 0 0 1.1372 4.8935 0.4471 C 0 0 0 0 0 0 0.2535 3.8036 0.4757 C 0 0 0 0 0 0 -1.1161 3.7200 0.5969 N 0 0 0 0 0 0 -1.7371 4.5112 0.7051 H 0 0 0 0 0 0 4.3400 3.0108 0.0715 O 0 0 0 0 0 0 5.2946 4.0637 0.0851 C 0 0 0 0 0 0 -0.4532 0.0893 0.3100 C 0 0 1 0 0 0 -1.4377 -0.3008 0.5730 H 0 0 0 0 0 0 -0.0186 -0.4088 -1.0779 C 0 0 0 0 0 0 1.3430 -2.3009 -1.9457 C 0 0 0 0 0 0 1.8755 -3.6775 -1.5268 C 0 0 0 0 0 0 0.7571 -4.6663 -1.2533 C 0 0 0 0 0 0 1.0443 -6.0464 -1.2186 C 0 0 0 0 0 0 0.0250 -6.9737 -0.9337 C 0 0 0 0 0 0 -1.2840 -6.5255 -0.6788 C 0 0 0 0 0 0 -1.5763 -5.1489 -0.7104 C 0 0 0 0 0 0 -0.5606 -4.2121 -0.9972 C 0 0 0 0 0 0 -0.9092 -2.7306 -1.0491 C 0 0 0 0 0 0 0.4880 -0.4126 1.2376 O 0 0 0 0 0 0 -3.1719 1.4270 1.5554 H 0 0 0 0 0 0 -3.6110 2.9427 0.7796 H 0 0 0 0 0 0 -3.3337 1.5093 -0.2015 H 0 0 0 0 0 0 2.4987 1.2615 0.1810 H 0 0 0 0 0 0 3.1806 5.5162 0.2888 H 0 0 0 0 0 0 0.7677 5.9049 0.5302 H 0 0 0 0 0 0 6.2961 3.6436 -0.0071 H 0 0 0 0 0 0 5.1465 4.7474 -0.7519 H 0 0 0 0 0 0 5.2580 4.6240 1.0205 H 0 0 0 0 0 0 -0.7705 -0.1902 -1.8381 H 0 0 0 0 0 0 0.8804 0.1342 -1.3737 H 0 0 0 0 0 0 0.9330 -2.3441 -2.9566 H 0 0 0 0 0 0 2.1760 -1.5962 -1.9703 H 0 0 0 0 0 0 2.4814 -3.5911 -0.6231 H 0 0 0 0 0 0 2.5328 -4.0740 -2.3030 H 0 0 0 0 0 0 2.0473 -6.4062 -1.4044 H 0 0 0 0 0 0 0.2477 -8.0317 -0.9077 H 0 0 0 0 0 0 -2.0638 -7.2422 -0.4603 H 0 0 0 0 0 0 -2.5898 -4.8257 -0.5174 H 0 0 0 0 0 0 -1.5731 -2.5000 -0.2150 H 0 0 0 0 0 0 -1.4694 -2.5477 -1.9678 H 0 0 0 0 0 0 0.3711 0.0490 2.0633 H 0 0 0 0 0 0 0.2890 -1.8560 -1.0025 N 0 3 2 0 0 0 0.6752 -1.9335 -0.0643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 49 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863773 > 14_S_26_16_3_15 > 49_R_16_25_17_50 > 15.2607 > 0.000101672 > 1 > 14_S_26_16_3_15 > 49_R_16_25_17_50 > 14_S_26_16_3_15 > 49_R_16_25_17_50 > ZINC03863773-2349 $$$$ ZINC03863774 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.9056 1.6223 1.1458 C 0 0 0 0 0 0 0.3668 1.0613 0.5965 C 0 0 0 0 0 0 1.5136 1.7036 0.1894 C 0 0 0 0 0 0 2.4259 0.6707 -0.2435 C 0 0 0 0 0 0 3.7445 0.6574 -0.7556 C 0 0 0 0 0 0 4.3947 -0.5385 -1.1175 C 0 0 0 0 0 0 3.7151 -1.7713 -0.9600 C 0 0 0 0 0 0 2.4060 -1.7943 -0.4442 C 0 0 0 0 0 0 1.7796 -0.5882 -0.0937 C 0 0 0 0 0 0 0.5349 -0.3027 0.4226 N 0 0 0 0 0 0 -0.1674 -0.9925 0.6556 H 0 0 0 0 0 0 5.6733 -0.4128 -1.6100 O 0 0 0 0 0 0 6.3854 -1.5985 -1.9374 C 0 0 0 0 0 0 1.7493 3.1860 0.1827 C 0 0 2 0 0 0 0.9643 3.6969 0.7426 H 0 0 0 0 0 0 1.8704 3.7601 -1.2377 C 0 0 0 0 0 0 1.4620 6.1911 -0.8747 C 0 0 0 0 0 0 2.1889 7.4620 -0.4169 C 0 0 0 0 0 0 3.3292 7.8336 -1.3470 C 0 0 0 0 0 0 3.8598 9.1395 -1.3076 C 0 0 0 0 0 0 4.9383 9.4898 -2.1408 C 0 0 0 0 0 0 5.4933 8.5358 -3.0134 C 0 0 0 0 0 0 4.9688 7.2303 -3.0561 C 0 0 0 0 0 0 3.8859 6.8709 -2.2259 C 0 0 0 0 0 0 3.3236 5.4577 -2.3096 C 0 0 0 0 0 0 2.9836 3.4261 0.8287 O 0 0 0 0 0 0 -0.7241 2.1629 2.0754 H 0 0 0 0 0 0 -1.3691 2.3096 0.4378 H 0 0 0 0 0 0 -1.6298 0.8355 1.3613 H 0 0 0 0 0 0 4.2868 1.5825 -0.8642 H 0 0 0 0 0 0 4.1778 -2.7112 -1.2242 H 0 0 0 0 0 0 1.8939 -2.7371 -0.3213 H 0 0 0 0 0 0 7.3832 -1.3346 -2.2880 H 0 0 0 0 0 0 6.5034 -2.2465 -1.0677 H 0 0 0 0 0 0 5.8918 -2.1525 -2.7369 H 0 0 0 0 0 0 2.5406 3.1215 -1.8163 H 0 0 0 0 0 0 0.9123 3.7520 -1.7606 H 0 0 0 0 0 0 0.8765 6.3956 -1.7733 H 0 0 0 0 0 0 0.7568 5.8845 -0.1016 H 0 0 0 0 0 0 2.5984 7.3258 0.5856 H 0 0 0 0 0 0 1.4834 8.2927 -0.3537 H 0 0 0 0 0 0 3.4500 9.8820 -0.6364 H 0 0 0 0 0 0 5.3441 10.4917 -2.1089 H 0 0 0 0 0 0 6.3227 8.8092 -3.6513 H 0 0 0 0 0 0 5.4062 6.5128 -3.7368 H 0 0 0 0 0 0 4.1538 4.7500 -2.3551 H 0 0 0 0 0 0 2.7674 5.3646 -3.2442 H 0 0 0 0 0 0 3.0184 2.8915 1.6171 H 0 0 0 0 0 0 2.4470 5.1211 -1.1615 N 0 3 2 0 0 0 3.0564 5.0378 -0.3507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 49 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863774 > 14_R_26_16_3_15 > 49_R_16_25_17_50 > 15.249 > 9.70715e-05 > 1 > 14_R_26_16_3_15 > 49_R_16_25_17_50 > 14_R_26_16_3_15 > 49_R_16_25_17_50 > ZINC03863774-2350 $$$$ ZINC03863775 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.7281 -5.6861 -2.8129 C 0 0 0 0 0 0 2.3853 -5.3689 -2.1349 C 0 0 0 0 0 0 0.7962 -3.5532 -1.6098 C 0 0 0 0 0 0 0.6370 -2.0331 -1.4479 C 0 0 0 0 0 0 1.5729 -1.4856 -0.4679 N 0 0 0 0 0 0 2.9643 -1.9289 -0.5170 C 0 0 0 0 0 0 3.0761 -3.4525 -0.7053 C 0 0 0 0 0 0 1.3089 -0.1931 0.0115 C 0 0 0 0 0 0 1.6576 0.5145 1.1440 C 0 0 0 0 0 0 1.0317 1.7548 1.0783 N 0 0 0 0 0 0 0.3333 1.7388 -0.0529 C 0 0 0 0 0 0 0.4711 0.5758 -0.7449 O 0 0 0 0 0 0 -0.5662 2.8111 -0.5850 C 0 0 0 0 0 0 -1.3552 2.3810 -1.8187 C 0 0 0 0 0 0 -0.9963 2.9304 -3.0698 C 0 0 0 0 0 0 -1.6795 2.5562 -4.2403 C 0 0 0 0 0 0 -2.7292 1.6241 -4.1733 C 0 0 0 0 0 0 -3.1019 1.0660 -2.9345 C 0 0 0 0 0 0 -2.4216 1.4425 -1.7450 C 0 0 0 0 0 0 -2.8308 0.8658 -0.5173 C 0 0 0 0 0 0 -3.8871 -0.0643 -0.4762 C 0 0 0 0 0 0 -4.5516 -0.4310 -1.6600 C 0 0 0 0 0 0 -4.1594 0.1342 -2.8868 C 0 0 0 0 0 0 2.4810 0.1208 2.2377 C 0 0 0 0 0 0 3.1680 -0.2425 3.0956 N 0 0 0 0 0 0 3.7675 -6.7382 -3.1006 H 0 0 0 0 0 0 3.8728 -5.1014 -3.7224 H 0 0 0 0 0 0 4.5816 -5.5117 -2.1575 H 0 0 0 0 0 0 2.2662 -5.9646 -1.2274 H 0 0 0 0 0 0 1.5911 -5.6874 -2.8130 H 0 0 0 0 0 0 0.4180 -4.0593 -0.7192 H 0 0 0 0 0 0 0.1794 -3.8873 -2.4460 H 0 0 0 0 0 0 -0.3893 -1.8051 -1.1495 H 0 0 0 0 0 0 0.7941 -1.5299 -2.4041 H 0 0 0 0 0 0 3.4640 -1.4104 -1.3377 H 0 0 0 0 0 0 3.4971 -1.6437 0.3910 H 0 0 0 0 0 0 2.7800 -3.9572 0.2166 H 0 0 0 0 0 0 4.1222 -3.7072 -0.8761 H 0 0 0 0 0 0 -1.2526 3.1262 0.2011 H 0 0 0 0 0 0 0.0452 3.6836 -0.8157 H 0 0 0 0 0 0 -0.1922 3.6492 -3.1425 H 0 0 0 0 0 0 -1.4021 2.9885 -5.1913 H 0 0 0 0 0 0 -3.2522 1.3470 -5.0774 H 0 0 0 0 0 0 -2.3555 1.1266 0.4155 H 0 0 0 0 0 0 -4.1971 -0.4882 0.4684 H 0 0 0 0 0 0 -5.3705 -1.1356 -1.6263 H 0 0 0 0 0 0 -4.6826 -0.1440 -3.7906 H 0 0 0 0 0 0 2.2188 -3.9240 -1.8260 N 0 3 0 0 0 0 2.5067 -3.4025 -2.6415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 48 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 3 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863775 > 79.4432 > 0.000101238 > 1 > ZINC03863775-2351 $$$$ ZINC03863778 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.2719 1.5786 0.0782 C 0 0 0 0 0 0 -8.4512 0.2844 0.1839 C 0 0 0 0 0 0 -6.9459 0.5469 0.2790 C 0 0 0 0 0 0 -6.3020 0.8519 1.4351 C 0 0 0 0 0 0 -4.8398 1.0552 1.4328 C 0 0 0 0 0 0 -4.0971 1.3765 2.5927 C 0 0 0 0 0 0 -2.7027 1.5548 2.5229 C 0 0 0 0 0 0 -2.0274 1.4067 1.2988 C 0 0 0 0 0 0 -2.7637 1.1009 0.1315 C 0 0 0 0 0 0 -4.1640 0.9196 0.2021 C 0 0 0 0 0 0 -4.8419 0.6116 -0.9516 O 0 0 0 0 0 0 -6.1909 0.4187 -1.0094 C 0 0 0 0 0 0 -6.7202 0.1625 -2.0879 O 0 0 0 0 0 0 -2.0452 0.9688 -1.1996 C 0 0 0 0 0 0 0.0412 1.0343 0.2125 C 0 0 0 0 0 0 -0.6666 1.6088 1.2678 O 0 0 0 0 0 0 0.1099 1.2469 -2.3549 C 0 0 0 0 0 0 1.3656 2.0943 -2.3933 C 0 0 0 0 0 0 1.2866 3.4587 -2.7485 C 0 0 0 0 0 0 2.4490 4.2524 -2.7633 C 0 0 0 0 0 0 3.6960 3.6888 -2.4277 C 0 0 0 0 0 0 3.7784 2.3246 -2.0858 C 0 0 0 0 0 0 2.6182 1.5279 -2.0703 C 0 0 0 0 0 0 4.9477 4.5430 -2.4525 C 0 0 0 0 0 0 -7.0126 1.0048 2.7785 C 0 0 0 0 0 0 -10.3385 1.3571 0.0270 H 0 0 0 0 0 0 -9.1118 2.2304 0.9373 H 0 0 0 0 0 0 -9.0102 2.1382 -0.8206 H 0 0 0 0 0 0 -8.6809 -0.3570 -0.6684 H 0 0 0 0 0 0 -8.7790 -0.2978 1.0444 H 0 0 0 0 0 0 -4.5805 1.4913 3.5520 H 0 0 0 0 0 0 -2.1508 1.8031 3.4196 H 0 0 0 0 0 0 -2.6060 1.4886 -1.9784 H 0 0 0 0 0 0 -2.0167 -0.0892 -1.4661 H 0 0 0 0 0 0 0.0461 -0.0546 0.2969 H 0 0 0 0 0 0 1.0677 1.4013 0.2637 H 0 0 0 0 0 0 0.3629 0.1869 -2.4188 H 0 0 0 0 0 0 -0.4843 1.4808 -3.2405 H 0 0 0 0 0 0 0.3463 3.9159 -3.0232 H 0 0 0 0 0 0 2.3857 5.2962 -3.0411 H 0 0 0 0 0 0 4.7365 1.8855 -1.8414 H 0 0 0 0 0 0 2.7112 0.4819 -1.8126 H 0 0 0 0 0 0 5.4069 4.5114 -3.4411 H 0 0 0 0 0 0 4.7184 5.5827 -2.2158 H 0 0 0 0 0 0 5.6790 4.1888 -1.7251 H 0 0 0 0 0 0 -6.8413 2.0022 3.1845 H 0 0 0 0 0 0 -8.0915 0.8764 2.7250 H 0 0 0 0 0 0 -6.6374 0.2716 3.4931 H 0 0 0 0 0 0 -0.6746 1.5177 -1.1276 N 0 3 1 0 0 0 -0.7656 2.5226 -1.0732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 49 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 49 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863778 > 49_S_15_14_17_50 > 25.7511 > 8.24484e-05 > 1 > 49_S_15_14_17_50 > 49_S_15_14_17_50 > ZINC03863778-2352 $$$$ ZINC03863783 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.5187 5.9395 -0.1597 C 0 0 0 0 0 0 2.6832 4.4304 -0.1089 C 0 0 0 0 0 0 3.8670 3.7701 -0.1990 C 0 0 0 0 0 0 3.8565 2.2891 -0.1174 C 0 0 0 0 0 0 4.8897 1.6206 -0.1469 O 0 0 0 0 0 0 2.5290 1.6392 0.0022 C 0 0 0 0 0 0 2.4137 0.2327 0.0528 C 0 0 0 0 0 0 1.1490 -0.3729 0.1671 C 0 0 0 0 0 0 -0.0076 0.4266 0.2260 C 0 0 0 0 0 0 0.0982 1.8360 0.1621 C 0 0 0 0 0 0 1.3724 2.4434 0.0593 C 0 0 0 0 0 0 1.4600 3.8137 0.0218 O 0 0 0 0 0 0 -1.1643 2.6865 0.2005 C 0 0 0 0 0 0 -1.3268 2.7388 2.6954 C 0 0 0 0 0 0 -2.4855 2.9363 3.6701 C 0 0 0 0 0 0 -3.5779 3.5378 2.7891 C 0 0 0 0 0 0 -3.3457 2.9136 1.4060 C 0 0 0 0 0 0 -1.2344 -0.1592 0.3768 O 0 0 0 0 0 0 5.1474 4.5038 -0.2872 C 0 0 0 0 0 0 5.5521 5.3639 0.7586 C 0 0 0 0 0 0 6.7721 6.0618 0.6676 C 0 0 0 0 0 0 7.5941 5.9006 -0.4642 C 0 0 0 0 0 0 7.1983 5.0387 -1.5050 C 0 0 0 0 0 0 5.9785 4.3401 -1.4175 C 0 0 0 0 0 0 3.1745 6.3782 -0.9133 H 0 0 0 0 0 0 1.4946 6.2129 -0.4140 H 0 0 0 0 0 0 2.7598 6.3846 0.8056 H 0 0 0 0 0 0 3.3008 -0.3861 0.0072 H 0 0 0 0 0 0 1.0887 -1.4518 0.2148 H 0 0 0 0 0 0 -0.9453 3.7539 0.1541 H 0 0 0 0 0 0 -1.7466 2.4479 -0.6911 H 0 0 0 0 0 0 -0.6238 1.9738 3.0303 H 0 0 0 0 0 0 -0.7743 3.6750 2.5905 H 0 0 0 0 0 0 -2.2242 3.5732 4.5172 H 0 0 0 0 0 0 -2.8122 1.9737 4.0682 H 0 0 0 0 0 0 -3.4488 4.6204 2.7331 H 0 0 0 0 0 0 -4.5816 3.3500 3.1750 H 0 0 0 0 0 0 -3.5090 3.6505 0.6171 H 0 0 0 0 0 0 -4.0393 2.0893 1.2309 H 0 0 0 0 0 0 -1.2032 -1.1011 0.2364 H 0 0 0 0 0 0 4.9350 5.4901 1.6360 H 0 0 0 0 0 0 7.0821 6.7186 1.4679 H 0 0 0 0 0 0 8.5321 6.4336 -0.5320 H 0 0 0 0 0 0 7.8341 4.9101 -2.3695 H 0 0 0 0 0 0 5.6897 3.6760 -2.2196 H 0 0 0 0 0 0 -1.9627 2.3787 1.4082 N 0 3 0 0 0 0 -2.0344 1.3638 1.3847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 46 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863783 > 56.785 > 5.94396e-05 > 1 > ZINC03863783-2353 $$$$ ZINC03863793 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.1282 0.3253 4.3915 C 0 0 0 0 0 0 3.5496 0.1467 4.0150 C 0 0 0 0 0 0 2.0410 -1.3865 2.7584 C 0 0 1 0 0 0 3.0242 -1.6968 2.3982 H 0 0 0 0 0 0 1.5118 -2.5373 3.6411 C 0 0 0 0 0 0 0.8701 -3.4984 2.6413 C 0 0 0 0 0 0 0.2000 -2.5724 1.6236 C 0 0 0 0 0 0 1.1480 -1.3725 1.4887 C 0 0 1 0 0 0 1.7907 -1.5066 0.6158 H 0 0 0 0 0 0 0.4494 -0.1492 1.4164 O 0 0 0 0 0 0 0.2511 0.4646 0.2350 C 0 0 0 0 0 0 0.3851 -0.0798 -0.8586 O 0 0 0 0 0 0 -0.1194 1.9599 0.4497 C 0 0 0 0 0 0 1.0178 2.6071 1.2751 C 0 0 0 0 0 0 2.3697 2.5046 0.8572 C 0 0 0 0 0 0 3.4099 3.0652 1.6230 C 0 0 0 0 0 0 3.1158 3.7489 2.8161 C 0 0 0 0 0 0 1.7799 3.8784 3.2363 C 0 0 0 0 0 0 0.7402 3.3147 2.4713 C 0 0 0 0 0 0 -0.3441 2.7786 -0.8404 C 0 0 0 0 0 0 0.5018 2.6549 -1.9728 C 0 0 0 0 0 0 0.2868 3.4298 -3.1289 C 0 0 0 0 0 0 -0.7693 4.3564 -3.1707 C 0 0 0 0 0 0 -1.6042 4.5126 -2.0508 C 0 0 0 0 0 0 -1.3895 3.7359 -0.8959 C 0 0 0 0 0 0 -1.3143 1.9119 1.2128 O 0 0 0 0 0 0 1.1919 -0.2472 5.3179 H 0 0 0 0 0 0 1.2117 1.3792 4.6596 H 0 0 0 0 0 0 0.1338 0.1820 3.9667 H 0 0 0 0 0 0 4.3266 0.0304 3.2579 H 0 0 0 0 0 0 3.6513 1.1517 4.4284 H 0 0 0 0 0 0 3.7431 -0.5696 4.8153 H 0 0 0 0 0 0 2.2971 -3.0156 4.2290 H 0 0 0 0 0 0 0.7311 -2.2224 4.3326 H 0 0 0 0 0 0 1.6372 -4.1014 2.1515 H 0 0 0 0 0 0 0.1632 -4.1849 3.1107 H 0 0 0 0 0 0 -0.7662 -2.2485 2.0143 H 0 0 0 0 0 0 0.0147 -3.0628 0.6667 H 0 0 0 0 0 0 2.6214 2.0111 -0.0712 H 0 0 0 0 0 0 4.4332 3.0017 1.2775 H 0 0 0 0 0 0 3.9101 4.2082 3.3893 H 0 0 0 0 0 0 1.5477 4.4355 4.1340 H 0 0 0 0 0 0 -0.2794 3.4492 2.8065 H 0 0 0 0 0 0 1.3281 1.9610 -1.9801 H 0 0 0 0 0 0 0.9347 3.3160 -3.9866 H 0 0 0 0 0 0 -0.9331 4.9535 -4.0569 H 0 0 0 0 0 0 -2.4068 5.2364 -2.0756 H 0 0 0 0 0 0 -2.0356 3.9034 -0.0461 H 0 0 0 0 0 0 -1.9920 1.6062 0.6261 H 0 0 0 0 0 0 2.2007 -0.0521 3.4334 N 0 3 0 0 0 0 2.1244 0.6378 2.6927 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 50 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 3 50 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863793 > 3_S_50_8_5_4 > 8_R_10_3_7_9 > 79.4878 > 9.00194e-05 > 1 > 3_S_50_8_5_4 > 8_R_10_3_7_9 > 3_S_50_8_5_4 > 8_R_10_3_7_9 > ZINC03863793-2354 $$$$ ZINC03863794 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.5628 3.9961 -3.9509 C 0 0 0 0 0 0 2.1798 2.3898 -4.8289 C 0 0 0 0 0 0 1.4011 2.1516 -2.4842 C 0 0 2 0 0 0 2.2369 2.7500 -2.1124 H 0 0 0 0 0 0 1.7983 0.6658 -2.4049 C 0 0 0 0 0 0 1.5576 0.2361 -0.9516 C 0 0 0 0 0 0 0.6902 1.3284 -0.3143 C 0 0 0 0 0 0 0.2462 2.2391 -1.4648 C 0 0 1 0 0 0 -0.6698 1.8515 -1.9153 H 0 0 0 0 0 0 0.0931 3.5741 -1.0366 O 0 0 0 0 0 0 -1.0619 3.9845 -0.4791 C 0 0 0 0 0 0 -2.0281 3.2471 -0.2824 O 0 0 0 0 0 0 -1.1313 5.5300 -0.3344 C 0 0 0 0 0 0 0.2539 6.0898 0.0475 C 0 0 0 0 0 0 0.9591 6.9653 -0.8158 C 0 0 0 0 0 0 2.2288 7.4601 -0.4593 C 0 0 0 0 0 0 2.8112 7.0907 0.7666 C 0 0 0 0 0 0 2.1198 6.2313 1.6393 C 0 0 0 0 0 0 0.8501 5.7374 1.2834 C 0 0 0 0 0 0 -2.1712 6.0306 0.6892 C 0 0 0 0 0 0 -2.7884 7.2903 0.4892 C 0 0 0 0 0 0 -3.7285 7.7923 1.4095 C 0 0 0 0 0 0 -4.0605 7.0466 2.5543 C 0 0 0 0 0 0 -3.4431 5.8040 2.7819 C 0 0 0 0 0 0 -2.5015 5.3034 1.8620 C 0 0 0 0 0 0 -1.5192 5.9525 -1.6327 O 0 0 0 0 0 0 1.2523 4.6935 -3.4705 H 0 0 0 0 0 0 0.4340 4.3165 -4.9861 H 0 0 0 0 0 0 -0.4138 4.1026 -3.4791 H 0 0 0 0 0 0 2.4627 1.3394 -4.9050 H 0 0 0 0 0 0 1.9039 2.7103 -5.8350 H 0 0 0 0 0 0 3.0632 2.9566 -4.5289 H 0 0 0 0 0 0 1.1650 0.0608 -3.0568 H 0 0 0 0 0 0 2.8340 0.4894 -2.7013 H 0 0 0 0 0 0 1.0660 -0.7376 -0.9101 H 0 0 0 0 0 0 2.5000 0.1397 -0.4091 H 0 0 0 0 0 0 1.2933 1.8920 0.4001 H 0 0 0 0 0 0 -0.1604 0.9204 0.2341 H 0 0 0 0 0 0 0.5291 7.2801 -1.7554 H 0 0 0 0 0 0 2.7516 8.1367 -1.1204 H 0 0 0 0 0 0 3.7804 7.4800 1.0455 H 0 0 0 0 0 0 2.5596 5.9617 2.5894 H 0 0 0 0 0 0 0.3320 5.0904 1.9760 H 0 0 0 0 0 0 -2.5316 7.8952 -0.3691 H 0 0 0 0 0 0 -4.1895 8.7557 1.2423 H 0 0 0 0 0 0 -4.7799 7.4329 3.2628 H 0 0 0 0 0 0 -3.6902 5.2366 3.6682 H 0 0 0 0 0 0 -2.0409 4.3510 2.0779 H 0 0 0 0 0 0 -2.4473 5.7691 -1.6832 H 0 0 0 0 0 0 1.0600 2.5962 -3.8736 N 0 3 0 0 0 0 0.3001 2.0119 -4.1973 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 50 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 3 50 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863794 > 3_R_50_8_5_4 > 8_R_10_3_7_9 > 80.9982 > 0.000121269 > 1 > 3_R_50_8_5_4 > 8_R_10_3_7_9 > 3_R_50_8_5_4 > 8_R_10_3_7_9 > ZINC03863794-2355 $$$$ ZINC03863795 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.3409 -0.2917 -4.6682 C 0 0 0 0 0 0 0.7718 1.0796 -2.7309 C 0 0 0 0 0 0 2.5881 1.8200 -4.2819 C 0 0 1 0 0 0 3.3665 1.2907 -3.7266 H 0 0 0 0 0 0 3.0342 1.9340 -5.7516 C 0 0 0 0 0 0 3.9953 3.1270 -5.8168 C 0 0 0 0 0 0 3.7950 3.9160 -4.5177 C 0 0 0 0 0 0 2.5772 3.2944 -3.8220 C 0 0 2 0 0 0 1.6628 3.7792 -4.1698 H 0 0 0 0 0 0 2.7020 3.3660 -2.4170 O 0 0 0 0 0 0 2.3400 4.4869 -1.7552 C 0 0 0 0 0 0 1.9587 5.5112 -2.3199 O 0 0 0 0 0 0 2.4986 4.3262 -0.2137 C 0 0 0 0 0 0 1.6109 3.1407 0.2234 C 0 0 0 0 0 0 0.1982 3.2517 0.1958 C 0 0 0 0 0 0 -0.6213 2.1700 0.5724 C 0 0 0 0 0 0 -0.0413 0.9571 0.9851 C 0 0 0 0 0 0 1.3589 0.8302 1.0253 C 0 0 0 0 0 0 2.1779 1.9124 0.6486 C 0 0 0 0 0 0 2.1524 5.5717 0.6395 C 0 0 0 0 0 0 1.1082 6.4760 0.3099 C 0 0 0 0 0 0 0.8203 7.5857 1.1279 C 0 0 0 0 0 0 1.5590 7.8076 2.3027 C 0 0 0 0 0 0 2.5793 6.9110 2.6630 C 0 0 0 0 0 0 2.8668 5.8030 1.8432 C 0 0 0 0 0 0 3.8728 4.0181 -0.0396 O 0 0 0 0 0 0 2.0975 -0.8887 -4.1557 H 0 0 0 0 0 0 0.3811 -0.7976 -4.5504 H 0 0 0 0 0 0 1.5681 -0.3023 -5.7347 H 0 0 0 0 0 0 0.4817 2.0779 -2.4059 H 0 0 0 0 0 0 -0.1221 0.4603 -2.6403 H 0 0 0 0 0 0 1.5154 0.6925 -2.0318 H 0 0 0 0 0 0 2.1801 2.1394 -6.3999 H 0 0 0 0 0 0 3.5114 1.0240 -6.1201 H 0 0 0 0 0 0 3.7928 3.7442 -6.6941 H 0 0 0 0 0 0 5.0312 2.7917 -5.8963 H 0 0 0 0 0 0 3.6600 4.9842 -4.6952 H 0 0 0 0 0 0 4.6833 3.8050 -3.8930 H 0 0 0 0 0 0 -0.2733 4.1767 -0.1015 H 0 0 0 0 0 0 -1.6972 2.2782 0.5670 H 0 0 0 0 0 0 -0.6690 0.1336 1.2965 H 0 0 0 0 0 0 1.8078 -0.0924 1.3666 H 0 0 0 0 0 0 3.2504 1.7894 0.7043 H 0 0 0 0 0 0 0.5013 6.3390 -0.5714 H 0 0 0 0 0 0 0.0266 8.2676 0.8570 H 0 0 0 0 0 0 1.3361 8.6573 2.9327 H 0 0 0 0 0 0 3.1374 7.0687 3.5753 H 0 0 0 0 0 0 3.6398 5.1191 2.1644 H 0 0 0 0 0 0 4.3479 4.8213 -0.1949 H 0 0 0 0 0 0 1.2891 1.0906 -4.1242 N 0 3 0 0 0 0 0.5991 1.5858 -4.6740 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 50 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 3 50 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863795 > 3_S_50_8_5_4 > 8_S_10_3_7_9 > 80.2016 > 7.48709e-05 > 1 > 3_S_50_8_5_4 > 8_S_10_3_7_9 > 3_S_50_8_5_4 > 8_S_10_3_7_9 > ZINC03863795-2356 $$$$ ZINC03863796 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.0681 -3.6223 3.7493 C 0 0 0 0 0 0 0.6802 -1.1965 3.7069 C 0 0 0 0 0 0 2.2868 -2.2008 5.3924 C 0 0 2 0 0 0 2.6473 -3.1989 5.6507 H 0 0 0 0 0 0 1.3797 -1.7453 6.5555 C 0 0 0 0 0 0 2.3574 -1.1562 7.5715 C 0 0 0 0 0 0 3.3878 -0.4272 6.7060 C 0 0 0 0 0 0 3.5510 -1.3021 5.4552 C 0 0 2 0 0 0 4.4252 -1.9471 5.5678 H 0 0 0 0 0 0 3.6419 -0.5322 4.2766 O 0 0 0 0 0 0 4.8333 -0.2921 3.6982 C 0 0 0 0 0 0 5.9173 -0.4524 4.2546 O 0 0 0 0 0 0 4.6443 0.1650 2.2235 C 0 0 0 0 0 0 5.9481 0.4439 1.4442 C 0 0 0 0 0 0 6.0147 1.5436 0.5505 C 0 0 0 0 0 0 7.1823 1.8092 -0.1906 C 0 0 0 0 0 0 8.3043 0.9724 -0.0623 C 0 0 0 0 0 0 8.2520 -0.1362 0.8002 C 0 0 0 0 0 0 7.0832 -0.4021 1.5393 C 0 0 0 0 0 0 3.8380 -0.9360 1.4949 C 0 0 0 0 0 0 4.2622 -2.2895 1.5252 C 0 0 0 0 0 0 3.5133 -3.2986 0.8899 C 0 0 0 0 0 0 2.3312 -2.9706 0.2025 C 0 0 0 0 0 0 1.9053 -1.6315 0.1442 C 0 0 0 0 0 0 2.6533 -0.6231 0.7826 C 0 0 0 0 0 0 3.8733 1.3512 2.3273 O 0 0 0 0 0 0 0.2558 -3.8619 4.4376 H 0 0 0 0 0 0 0.6740 -3.6665 2.7324 H 0 0 0 0 0 0 1.8276 -4.4011 3.8337 H 0 0 0 0 0 0 1.0962 -0.2102 3.9168 H 0 0 0 0 0 0 0.4323 -1.2188 2.6450 H 0 0 0 0 0 0 -0.2563 -1.2986 4.2571 H 0 0 0 0 0 0 0.6891 -0.9510 6.2743 H 0 0 0 0 0 0 0.7880 -2.5606 6.9756 H 0 0 0 0 0 0 2.8409 -1.9549 8.1373 H 0 0 0 0 0 0 1.8709 -0.4936 8.2895 H 0 0 0 0 0 0 4.3342 -0.2660 7.2244 H 0 0 0 0 0 0 2.9969 0.5543 6.4321 H 0 0 0 0 0 0 5.1641 2.1939 0.4050 H 0 0 0 0 0 0 7.2154 2.6528 -0.8657 H 0 0 0 0 0 0 9.2004 1.1754 -0.6321 H 0 0 0 0 0 0 9.1115 -0.7853 0.8919 H 0 0 0 0 0 0 7.0828 -1.2676 2.1838 H 0 0 0 0 0 0 5.1828 -2.5652 2.0204 H 0 0 0 0 0 0 3.8638 -4.3221 0.8993 H 0 0 0 0 0 0 1.7715 -3.7391 -0.3136 H 0 0 0 0 0 0 1.0167 -1.3712 -0.4150 H 0 0 0 0 0 0 2.3145 0.4010 0.7023 H 0 0 0 0 0 0 4.4502 2.0126 2.6835 H 0 0 0 0 0 0 1.6376 -2.2847 4.0383 N 0 3 0 0 0 0 2.3905 -2.1640 3.3683 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 50 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 3 50 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863796 > 3_R_50_8_5_4 > 8_S_10_3_7_9 > 79.4868 > 4.79528e-05 > 1 > 3_R_50_8_5_4 > 8_S_10_3_7_9 > 3_R_50_8_5_4 > 8_S_10_3_7_9 > ZINC03863796-2357 $$$$ ZINC03863800 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.0680 -0.9853 2.1850 C 0 0 0 0 0 0 -0.6182 -0.5184 2.4155 C 0 0 0 0 0 0 0.5064 -2.1169 0.8238 C 0 0 0 0 0 0 1.1408 -2.9870 1.9217 C 0 0 0 0 0 0 -0.0187 0.1906 0.0934 C 0 0 0 0 0 0 0.2049 1.6514 0.4600 C 0 0 0 0 0 0 1.4658 2.0605 0.9524 C 0 0 0 0 0 0 1.6952 3.4115 1.2730 C 0 0 0 0 0 0 0.6626 4.3538 1.1129 C 0 0 0 0 0 0 -0.6048 3.9498 0.6385 C 0 0 0 0 0 0 -0.8368 2.5977 0.3136 C 0 0 0 0 0 0 -2.0642 2.1774 -0.1371 O 0 0 0 0 0 0 -3.0900 3.0785 -0.3067 C 0 0 0 0 0 0 -2.9881 4.4095 -0.0549 C 0 0 0 0 0 0 -1.7034 4.9317 0.4720 C 0 0 0 0 0 0 -1.5436 6.1174 0.7614 O 0 0 0 0 0 0 -4.1504 5.3092 -0.2143 C 0 0 0 0 0 0 -5.3166 5.1144 0.5596 C 0 0 0 0 0 0 -6.4214 5.9736 0.4015 C 0 0 0 0 0 0 -6.3648 7.0319 -0.5256 C 0 0 0 0 0 0 -5.2019 7.2341 -1.2933 C 0 0 0 0 0 0 -4.0958 6.3762 -1.1382 C 0 0 0 0 0 0 -4.3326 2.3810 -0.8322 C 0 0 0 0 0 0 2.4522 1.1337 1.1487 O 0 0 0 0 0 0 -2.6644 -0.8138 3.0825 H 0 0 0 0 0 0 -2.5567 -0.4400 1.3771 H 0 0 0 0 0 0 -2.1321 -2.0514 1.9665 H 0 0 0 0 0 0 -0.2037 -1.0380 3.2797 H 0 0 0 0 0 0 -0.6274 0.5326 2.7081 H 0 0 0 0 0 0 -0.4256 -2.5651 0.4764 H 0 0 0 0 0 0 1.1816 -2.1280 -0.0338 H 0 0 0 0 0 0 0.4666 -3.1532 2.7624 H 0 0 0 0 0 0 1.3928 -3.9725 1.5264 H 0 0 0 0 0 0 2.0639 -2.5492 2.3042 H 0 0 0 0 0 0 -1.0236 0.0074 -0.2862 H 0 0 0 0 0 0 0.6580 -0.0250 -0.7349 H 0 0 0 0 0 0 2.6526 3.7442 1.6505 H 0 0 0 0 0 0 0.8427 5.3920 1.3611 H 0 0 0 0 0 0 -5.3701 4.3116 1.2802 H 0 0 0 0 0 0 -7.3129 5.8253 0.9942 H 0 0 0 0 0 0 -7.2116 7.6933 -0.6440 H 0 0 0 0 0 0 -5.1572 8.0516 -1.9988 H 0 0 0 0 0 0 -3.2064 6.5466 -1.7280 H 0 0 0 0 0 0 -4.8196 2.9800 -1.6032 H 0 0 0 0 0 0 -4.0824 1.4158 -1.2728 H 0 0 0 0 0 0 -5.0474 2.2119 -0.0268 H 0 0 0 0 0 0 3.2979 1.5386 1.3180 H 0 0 0 0 0 0 0.2840 -0.7046 1.2399 N 0 3 0 0 0 0 1.1942 -0.3490 1.5263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863800 > 42.9526 > 0.000106626 > 1 > ZINC03863800-2358 $$$$ ZINC03863805 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.5504 -5.2736 -2.2098 C 0 0 0 0 0 0 0.9023 -3.5108 -1.6872 C 0 0 0 0 0 0 0.7121 -1.9982 -1.4894 C 0 0 0 0 0 0 1.6222 -1.4575 -0.4803 N 0 0 0 0 0 0 3.0229 -1.8749 -0.5106 C 0 0 0 0 0 0 3.1656 -3.3913 -0.7338 C 0 0 0 0 0 0 1.3243 -0.1833 0.0276 C 0 0 0 0 0 0 1.6372 0.5002 1.1851 C 0 0 0 0 0 0 0.9886 1.7297 1.1398 N 0 0 0 0 0 0 0.3124 1.7306 -0.0049 C 0 0 0 0 0 0 0.4861 0.5894 -0.7246 O 0 0 0 0 0 0 -0.5980 2.7992 -0.5259 C 0 0 0 0 0 0 -1.3627 2.3833 -1.7796 C 0 0 0 0 0 0 -0.9972 2.9672 -3.0130 C 0 0 0 0 0 0 -1.6581 2.6075 -4.2008 C 0 0 0 0 0 0 -2.6916 1.6557 -4.1689 C 0 0 0 0 0 0 -3.0705 1.0632 -2.9482 C 0 0 0 0 0 0 -2.4129 1.4247 -1.7414 C 0 0 0 0 0 0 -2.8279 0.8132 -0.5326 C 0 0 0 0 0 0 -3.8677 -0.1361 -0.5267 C 0 0 0 0 0 0 -4.5097 -0.4877 -1.7273 C 0 0 0 0 0 0 -4.1116 0.1120 -2.9358 C 0 0 0 0 0 0 2.4468 0.0932 2.2841 C 0 0 0 0 0 0 3.1241 -0.2800 3.1456 N 0 0 0 0 0 0 1.9834 -5.5585 -3.0976 H 0 0 0 0 0 0 3.6032 -5.4732 -2.4165 H 0 0 0 0 0 0 2.2391 -5.9218 -1.3884 H 0 0 0 0 0 0 0.5143 -4.0457 -0.8179 H 0 0 0 0 0 0 0.3148 -3.8401 -2.5461 H 0 0 0 0 0 0 -0.3231 -1.7966 -1.2031 H 0 0 0 0 0 0 0.8756 -1.4682 -2.4300 H 0 0 0 0 0 0 3.5296 -1.3274 -1.3079 H 0 0 0 0 0 0 3.5320 -1.6028 0.4149 H 0 0 0 0 0 0 2.8631 -3.9240 0.1703 H 0 0 0 0 0 0 4.2157 -3.6354 -0.9038 H 0 0 0 0 0 0 -1.3003 3.0853 0.2573 H 0 0 0 0 0 0 0.0015 3.6868 -0.7288 H 0 0 0 0 0 0 -0.2054 3.7016 -3.0586 H 0 0 0 0 0 0 -1.3760 3.0661 -5.1380 H 0 0 0 0 0 0 -3.1976 1.3899 -5.0861 H 0 0 0 0 0 0 -2.3698 1.0612 0.4122 H 0 0 0 0 0 0 -4.1825 -0.5867 0.4039 H 0 0 0 0 0 0 -5.3162 -1.2073 -1.7206 H 0 0 0 0 0 0 -4.6177 -0.1550 -3.8525 H 0 0 0 0 0 0 2.3356 -3.8457 -1.8781 N 0 3 0 0 0 0 2.6394 -3.2998 -2.6723 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 45 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 3 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03863805 > 76.4883 > 0.000124917 > 1 > ZINC03863805-2359 $$$$ ZINC03863816 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.8598 -1.5698 -7.8917 C 0 0 0 0 0 0 4.3771 -0.8818 -6.6272 C 0 0 0 0 0 0 3.3212 -0.1079 -6.0762 O 0 0 0 0 0 0 3.5679 0.6211 -4.9342 C 0 0 0 0 0 0 2.5072 1.4045 -4.4400 C 0 0 0 0 0 0 2.6636 2.1841 -3.2784 C 0 0 0 0 0 0 3.8920 2.1875 -2.5856 C 0 0 0 0 0 0 4.9603 1.4049 -3.0748 C 0 0 0 0 0 0 4.8024 0.6281 -4.2393 C 0 0 0 0 0 0 4.0583 3.0190 -1.3221 C 0 0 1 0 0 0 3.2960 3.8003 -1.3354 H 0 0 0 0 0 0 3.9138 2.1741 -0.0299 C 0 0 1 0 0 0 4.7452 1.4672 -0.0444 H 0 0 0 0 0 0 4.0437 3.0202 1.2572 C 0 0 0 0 0 0 4.9872 1.2467 2.7552 C 0 0 0 0 0 0 4.9230 0.9871 4.2577 C 0 0 0 0 0 0 4.4946 2.3388 4.8221 C 0 0 0 0 0 0 3.6224 2.9615 3.7229 C 0 0 0 0 0 0 2.6314 1.3455 0.0027 C 0 0 0 0 0 0 1.3692 1.9741 0.1105 C 0 0 0 0 0 0 0.1951 1.2002 0.1729 C 0 0 0 0 0 0 0.2728 -0.2040 0.1251 C 0 0 0 0 0 0 1.5248 -0.8353 0.0074 C 0 0 0 0 0 0 2.7008 -0.0644 -0.0544 C 0 0 0 0 0 0 5.3159 3.6574 -1.2853 O 0 0 0 0 0 0 4.6380 -2.1782 -8.3527 H 0 0 0 0 0 0 3.0154 -2.2208 -7.6646 H 0 0 0 0 0 0 3.5283 -0.8363 -8.6270 H 0 0 0 0 0 0 5.2265 -0.2446 -6.8782 H 0 0 0 0 0 0 4.7117 -1.6343 -5.9116 H 0 0 0 0 0 0 1.5618 1.4032 -4.9637 H 0 0 0 0 0 0 1.8276 2.7687 -2.9234 H 0 0 0 0 0 0 5.9102 1.3955 -2.5597 H 0 0 0 0 0 0 5.6436 0.0446 -4.5815 H 0 0 0 0 0 0 5.0021 3.5419 1.2877 H 0 0 0 0 0 0 3.2772 3.7964 1.2493 H 0 0 0 0 0 0 4.8972 0.3280 2.1731 H 0 0 0 0 0 0 5.9460 1.7070 2.5066 H 0 0 0 0 0 0 5.8713 0.6367 4.6692 H 0 0 0 0 0 0 4.1670 0.2311 4.4788 H 0 0 0 0 0 0 5.3757 2.9610 4.9917 H 0 0 0 0 0 0 3.9726 2.2494 5.7766 H 0 0 0 0 0 0 3.8539 4.0229 3.6111 H 0 0 0 0 0 0 2.5632 2.8840 3.9746 H 0 0 0 0 0 0 1.2794 3.0512 0.1295 H 0 0 0 0 0 0 -0.7717 1.6802 0.2426 H 0 0 0 0 0 0 -0.6305 -0.7979 0.1593 H 0 0 0 0 0 0 1.5785 -1.9139 -0.0520 H 0 0 0 0 0 0 3.6494 -0.5713 -0.1676 H 0 0 0 0 0 0 5.4525 4.0736 -2.1285 H 0 0 0 0 0 0 3.8805 2.1916 2.4801 N 0 3 0 0 0 0 3.0553 1.6241 2.3206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03863816 > 10_R_25_7_12_11 > 12_R_10_14_19_13 > 57.1455 > 6.7621e-05 > 1 > 10_R_25_7_12_11 > 12_R_10_14_19_13 > 10_R_25_7_12_11 > 12_R_10_14_19_13 > ZINC03863816-2360 $$$$ ZINC03863817 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.1457 -3.6582 0.0927 C 0 0 0 0 0 0 -5.6205 -3.5582 0.1502 C 0 0 0 0 0 0 -5.2550 -2.1967 -0.0271 O 0 0 0 0 0 0 -3.9236 -1.8581 0.0624 C 0 0 0 0 0 0 -3.6144 -0.4847 0.0208 C 0 0 0 0 0 0 -2.2811 -0.0405 0.1015 C 0 0 0 0 0 0 -1.2298 -0.9738 0.2158 C 0 0 0 0 0 0 -1.5314 -2.3517 0.2642 C 0 0 0 0 0 0 -2.8669 -2.7929 0.1883 C 0 0 0 0 0 0 0.2143 -0.4981 0.2621 C 0 0 2 0 0 0 0.2075 0.5559 0.5465 H 0 0 0 0 0 0 0.9486 -0.6730 -1.0979 C 0 0 1 0 0 0 1.2442 -1.7228 -1.1464 H 0 0 0 0 0 0 0.0656 -0.4292 -2.3474 C 0 0 0 0 0 0 1.2882 -1.9234 -3.9481 C 0 0 0 0 0 0 1.4954 -1.9079 -5.4599 C 0 0 0 0 0 0 0.3893 -0.9770 -5.9489 C 0 0 0 0 0 0 0.1920 0.0276 -4.8051 C 0 0 0 0 0 0 2.2156 0.1759 -1.1766 C 0 0 0 0 0 0 2.1397 1.5846 -1.2803 C 0 0 0 0 0 0 3.3146 2.3506 -1.4018 C 0 0 0 0 0 0 4.5711 1.7171 -1.4166 C 0 0 0 0 0 0 4.6540 0.3172 -1.3004 C 0 0 0 0 0 0 3.4810 -0.4513 -1.1791 C 0 0 0 0 0 0 0.9490 -1.2046 1.2366 O 0 0 0 0 0 0 -7.4756 -4.6888 0.2249 H 0 0 0 0 0 0 -7.6060 -3.0570 0.8772 H 0 0 0 0 0 0 -7.5259 -3.3048 -0.8659 H 0 0 0 0 0 0 -5.1834 -4.1755 -0.6359 H 0 0 0 0 0 0 -5.2652 -3.9272 1.1137 H 0 0 0 0 0 0 -4.4182 0.2335 -0.0631 H 0 0 0 0 0 0 -2.0797 1.0210 0.0793 H 0 0 0 0 0 0 -0.7375 -3.0786 0.3679 H 0 0 0 0 0 0 -3.0571 -3.8549 0.2333 H 0 0 0 0 0 0 -0.7812 -1.1171 -2.3800 H 0 0 0 0 0 0 -0.3575 0.5749 -2.2907 H 0 0 0 0 0 0 2.1933 -2.2106 -3.4101 H 0 0 0 0 0 0 0.5071 -2.6439 -3.6961 H 0 0 0 0 0 0 1.4413 -2.9025 -5.9065 H 0 0 0 0 0 0 2.4738 -1.4890 -5.7031 H 0 0 0 0 0 0 -0.5289 -1.5475 -6.1024 H 0 0 0 0 0 0 0.6340 -0.4955 -6.8975 H 0 0 0 0 0 0 -0.8715 0.2187 -4.6474 H 0 0 0 0 0 0 0.6634 0.9835 -5.0403 H 0 0 0 0 0 0 1.1890 2.0982 -1.2538 H 0 0 0 0 0 0 3.2584 3.4286 -1.4693 H 0 0 0 0 0 0 5.4742 2.3070 -1.4968 H 0 0 0 0 0 0 5.6224 -0.1644 -1.2885 H 0 0 0 0 0 0 3.5680 -1.5238 -1.0687 H 0 0 0 0 0 0 0.5646 -1.0394 2.0874 H 0 0 0 0 0 0 0.8481 -0.5512 -3.6057 N 0 3 0 0 0 0 1.6948 -0.0126 -3.4560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03863817 > 10_S_25_7_12_11 > 12_R_10_14_19_13 > 58.0668 > 6.53063e-05 > 1 > 10_S_25_7_12_11 > 12_R_10_14_19_13 > 10_S_25_7_12_11 > 12_R_10_14_19_13 > ZINC03863817-2361 $$$$ ZINC03863818 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.6281 2.1556 -8.1018 C 0 0 0 0 0 0 -1.3664 2.8778 -6.7792 C 0 0 0 0 0 0 -0.1742 2.3535 -6.2126 O 0 0 0 0 0 0 0.2601 2.8603 -5.0081 C 0 0 0 0 0 0 1.4455 2.3135 -4.4803 C 0 0 0 0 0 0 1.9685 2.7670 -3.2548 C 0 0 0 0 0 0 1.3064 3.7807 -2.5317 C 0 0 0 0 0 0 0.1166 4.3337 -3.0536 C 0 0 0 0 0 0 -0.4035 3.8793 -4.2816 C 0 0 0 0 0 0 1.8676 4.2657 -1.2042 C 0 0 2 0 0 0 2.9258 3.9977 -1.1775 H 0 0 0 0 0 0 1.1471 3.6198 0.0160 C 0 0 2 0 0 0 0.0885 3.8702 -0.0660 H 0 0 0 0 0 0 1.6478 4.1429 1.3855 C 0 0 0 0 0 0 -0.0352 5.9487 1.8383 C 0 0 0 0 0 0 0.0276 7.2989 2.5474 C 0 0 0 0 0 0 1.2959 7.1877 3.3895 C 0 0 0 0 0 0 2.2242 6.2757 2.5752 C 0 0 0 0 0 0 1.2278 2.0973 -0.0314 C 0 0 0 0 0 0 0.0599 1.3358 -0.2616 C 0 0 0 0 0 0 0.1259 -0.0695 -0.3117 C 0 0 0 0 0 0 1.3577 -0.7250 -0.1317 C 0 0 0 0 0 0 2.5260 0.0255 0.0953 C 0 0 0 0 0 0 2.4635 1.4312 0.1448 C 0 0 0 0 0 0 1.8043 5.6806 -1.1138 O 0 0 0 0 0 0 -2.5370 2.5251 -8.5770 H 0 0 0 0 0 0 -0.8021 2.3038 -8.7978 H 0 0 0 0 0 0 -1.7443 1.0830 -7.9448 H 0 0 0 0 0 0 -2.2096 2.7230 -6.1042 H 0 0 0 0 0 0 -1.2635 3.9488 -6.9607 H 0 0 0 0 0 0 1.9553 1.5321 -5.0261 H 0 0 0 0 0 0 2.8741 2.3171 -2.8739 H 0 0 0 0 0 0 -0.4095 5.1092 -2.5167 H 0 0 0 0 0 0 -1.3153 4.3264 -4.6478 H 0 0 0 0 0 0 1.1915 3.5797 2.2017 H 0 0 0 0 0 0 2.7227 3.9702 1.4549 H 0 0 0 0 0 0 -0.6275 5.9902 0.9226 H 0 0 0 0 0 0 -0.4926 5.2111 2.5009 H 0 0 0 0 0 0 -0.8619 7.5074 3.1447 H 0 0 0 0 0 0 0.1321 8.1037 1.8171 H 0 0 0 0 0 0 1.0608 6.7168 4.3460 H 0 0 0 0 0 0 1.7426 8.1595 3.6075 H 0 0 0 0 0 0 2.7409 5.5740 3.2330 H 0 0 0 0 0 0 2.9863 6.8590 2.0554 H 0 0 0 0 0 0 -0.8962 1.8154 -0.4170 H 0 0 0 0 0 0 -0.7686 -0.6483 -0.4959 H 0 0 0 0 0 0 1.4068 -1.8043 -0.1750 H 0 0 0 0 0 0 3.4713 -0.4829 0.2256 H 0 0 0 0 0 0 3.3789 1.9802 0.3094 H 0 0 0 0 0 0 2.0891 6.0122 -1.9620 H 0 0 0 0 0 0 1.3757 5.5911 1.5688 N 0 3 0 0 0 0 1.6001 5.9987 0.6580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03863818 > 10_S_25_7_12_11 > 12_S_10_14_19_13 > 54.1548 > 9.79658e-05 > 1 > 10_S_25_7_12_11 > 12_S_10_14_19_13 > 10_S_25_7_12_11 > 12_S_10_14_19_13 > ZINC03863818-2362 $$$$ ZINC03863819 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.7814 6.4265 2.8688 C 0 0 0 0 0 0 1.4774 6.9247 3.0357 C 0 0 0 0 0 0 0.4688 6.5890 2.1120 C 0 0 0 0 0 0 0.7491 5.7506 1.0033 C 0 0 0 0 0 0 2.0675 5.2379 0.8576 C 0 0 0 0 0 0 3.0744 5.5826 1.7829 C 0 0 0 0 0 0 2.3823 4.3709 -0.2078 C 0 0 0 0 0 0 1.3920 3.9983 -1.1325 C 0 0 0 0 0 0 0.0870 4.5056 -1.0019 C 0 0 0 0 0 0 -0.2434 5.3878 0.0494 C 0 0 0 0 0 0 -1.6064 5.9101 0.0788 C 0 0 0 0 0 0 -2.7466 5.2544 -0.1257 N 0 0 0 0 0 0 -3.7499 6.2109 -0.0440 C 0 0 0 0 0 0 -3.1461 7.4277 0.1861 C 0 0 0 0 0 0 -1.7919 7.2489 0.2549 O 0 0 0 0 0 0 -3.6297 8.7309 0.3443 N 0 0 0 0 0 0 -2.6885 9.8268 0.5036 C 0 0 0 0 0 0 -3.3898 11.1953 0.5719 C 0 0 0 0 0 0 -1.7572 12.4371 1.9778 C 0 0 0 0 0 0 -0.6804 13.5367 1.9691 C 0 0 0 0 0 0 -1.2672 14.8846 1.5298 C 0 0 0 0 0 0 -1.9775 14.7368 0.1778 C 0 0 0 0 0 0 -3.0285 13.6135 0.2226 C 0 0 0 0 0 0 -5.1325 5.9036 -0.1950 C 0 0 0 0 0 0 -6.2648 5.6956 -0.3139 N 0 0 0 0 0 0 3.5553 6.6778 3.5803 H 0 0 0 0 0 0 1.2498 7.5555 3.8828 H 0 0 0 0 0 0 -0.5228 6.9733 2.2910 H 0 0 0 0 0 0 4.0758 5.1917 1.6701 H 0 0 0 0 0 0 3.3831 3.9766 -0.3146 H 0 0 0 0 0 0 1.6340 3.3241 -1.9421 H 0 0 0 0 0 0 -0.6691 4.2192 -1.7198 H 0 0 0 0 0 0 -4.6289 8.9058 0.3140 H 0 0 0 0 0 0 -2.1076 9.6370 1.4074 H 0 0 0 0 0 0 -1.9880 9.8039 -0.3340 H 0 0 0 0 0 0 -3.9975 11.3065 -0.3284 H 0 0 0 0 0 0 -4.0795 11.2365 1.4175 H 0 0 0 0 0 0 -2.5023 12.6544 2.7460 H 0 0 0 0 0 0 -1.2881 11.4940 2.2596 H 0 0 0 0 0 0 0.1388 13.2560 1.3044 H 0 0 0 0 0 0 -0.2399 13.6340 2.9633 H 0 0 0 0 0 0 -0.4781 15.6361 1.4618 H 0 0 0 0 0 0 -1.9697 15.2485 2.2822 H 0 0 0 0 0 0 -1.2438 14.5353 -0.6049 H 0 0 0 0 0 0 -2.4534 15.6814 -0.0931 H 0 0 0 0 0 0 -3.4775 13.5103 -0.7672 H 0 0 0 0 0 0 -3.8363 13.8858 0.9053 H 0 0 0 0 0 0 -2.4229 12.3214 0.6489 N 0 3 0 0 0 0 -1.6985 12.1170 -0.0260 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 3 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863819 > 84.4025 > 7.61736e-05 > 1 > ZINC03863819-2363 $$$$ ZINC03863842 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.6264 3.6985 -8.4495 C 0 0 0 0 0 0 -4.4602 4.4513 -8.2180 C 0 0 0 0 0 0 -3.7741 4.3277 -6.9939 C 0 0 0 0 0 0 -4.2446 3.4576 -5.9841 C 0 0 0 0 0 0 -5.4109 2.7007 -6.2350 C 0 0 0 0 0 0 -6.1007 2.8202 -7.4575 C 0 0 0 0 0 0 -3.5302 3.3297 -4.6993 C 0 0 0 0 0 0 -3.3437 4.3988 -3.7841 C 0 0 0 0 0 0 -3.8622 5.6994 -3.9995 C 0 0 0 0 0 0 -3.6315 6.7224 -3.0589 C 0 0 0 0 0 0 -2.8821 6.4576 -1.8968 C 0 0 0 0 0 0 -2.3718 5.1643 -1.6654 C 0 0 0 0 0 0 -2.6090 4.1274 -2.6019 C 0 0 0 0 0 0 -2.1322 2.8026 -2.4203 C 0 0 0 0 0 0 -2.3602 1.8305 -3.3302 N 0 0 0 0 0 0 -3.0433 2.0897 -4.4476 N 0 0 0 0 0 0 -1.4653 2.4126 -1.3064 N 0 0 0 0 0 0 -0.2890 1.5534 -1.4640 C 0 0 0 0 0 0 0.5634 1.4789 -0.1885 C 0 0 0 0 0 0 -1.3984 2.0847 1.1667 C 0 0 0 0 0 0 -2.2616 2.1719 -0.1037 C 0 0 0 0 0 0 0.4939 0.8528 2.2177 C 0 0 0 0 0 0 -0.2505 -0.1937 3.0616 C 0 0 0 0 0 0 -0.7466 -1.1752 2.1669 O 0 0 0 0 0 0 -6.1525 3.7887 -9.3895 H 0 0 0 0 0 0 -4.0895 5.1195 -8.9824 H 0 0 0 0 0 0 -2.8749 4.9037 -6.8291 H 0 0 0 0 0 0 -5.7760 2.0182 -5.4808 H 0 0 0 0 0 0 -6.9910 2.2341 -7.6359 H 0 0 0 0 0 0 -4.4435 5.9188 -4.8844 H 0 0 0 0 0 0 -4.0271 7.7148 -3.2309 H 0 0 0 0 0 0 -2.7018 7.2528 -1.1860 H 0 0 0 0 0 0 -1.7882 4.9725 -0.7805 H 0 0 0 0 0 0 0.3196 1.9178 -2.2947 H 0 0 0 0 0 0 -0.6191 0.5517 -1.7486 H 0 0 0 0 0 0 1.3489 0.7344 -0.3297 H 0 0 0 0 0 0 1.0592 2.4358 -0.0153 H 0 0 0 0 0 0 -1.0023 3.0719 1.4113 H 0 0 0 0 0 0 -2.0263 1.7798 2.0049 H 0 0 0 0 0 0 -3.0145 2.9538 0.0148 H 0 0 0 0 0 0 -2.8165 1.2416 -0.2435 H 0 0 0 0 0 0 1.4658 0.4328 1.9515 H 0 0 0 0 0 0 0.6958 1.7632 2.7851 H 0 0 0 0 0 0 0.4195 -0.6473 3.7951 H 0 0 0 0 0 0 -1.0806 0.2496 3.6148 H 0 0 0 0 0 0 -1.0432 -1.9332 2.6636 H 0 0 0 0 0 0 -0.2763 1.1321 0.9825 N 0 3 0 0 0 0 -0.6932 0.2237 0.7899 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 47 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03863842 > 84.7993 > 0.000111358 > 1 > ZINC03863842-2364 $$$$ ZINC03863848 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.6003 6.7409 -3.2827 C 0 0 0 0 0 0 7.2946 7.5424 -3.0823 C 0 0 0 0 0 0 7.5210 8.7366 -2.1234 C 0 0 0 0 0 0 7.7469 8.2911 -0.6683 C 0 0 0 0 0 0 6.6192 7.3617 -0.1924 C 0 0 0 0 0 0 6.1723 6.6359 -2.5162 C 0 0 0 0 0 0 5.6462 5.0778 -0.6097 C 0 0 0 0 0 0 4.1483 5.3706 -0.4575 C 0 0 0 0 0 0 3.7342 6.5056 -0.6636 O 0 0 0 0 0 0 3.3699 4.3347 -0.1166 N 0 0 0 0 0 0 1.9549 4.3245 0.0152 C 0 0 0 0 0 0 1.1015 5.3477 0.5744 C 0 0 0 0 0 0 1.2688 6.6325 1.1477 C 0 0 0 0 0 0 0.1663 7.3830 1.6062 C 0 0 0 0 0 0 -1.1379 6.8635 1.5091 C 0 0 0 0 0 0 -1.3400 5.5851 0.9593 C 0 0 0 0 0 0 -0.2352 4.8430 0.5079 C 0 0 0 0 0 0 -0.1410 3.5781 -0.0395 N 0 0 0 0 0 0 -0.9008 2.9358 -0.2152 H 0 0 0 0 0 0 1.1745 3.2444 -0.3175 C 0 0 0 0 0 0 1.5041 1.9297 -0.8742 C 0 0 0 0 0 0 2.6668 1.5949 -1.1117 O 0 0 0 0 0 0 0.4207 1.1619 -1.0814 O 0 0 0 0 0 0 0.5880 -0.1414 -1.6126 C 0 0 0 0 0 0 6.8584 8.0859 -4.4562 C 0 0 0 0 0 0 8.9949 6.3173 -2.3600 H 0 0 0 0 0 0 8.4596 5.9168 -3.9845 H 0 0 0 0 0 0 9.3865 7.3742 -3.6985 H 0 0 0 0 0 0 6.6529 9.3990 -2.1522 H 0 0 0 0 0 0 8.3634 9.3444 -2.4604 H 0 0 0 0 0 0 7.7971 9.1693 -0.0219 H 0 0 0 0 0 0 8.7147 7.7977 -0.5698 H 0 0 0 0 0 0 5.6904 7.9303 -0.1271 H 0 0 0 0 0 0 6.8403 7.0076 0.8158 H 0 0 0 0 0 0 6.0465 5.7595 -3.1545 H 0 0 0 0 0 0 5.2235 7.1742 -2.5462 H 0 0 0 0 0 0 6.0334 4.7604 0.3596 H 0 0 0 0 0 0 5.7627 4.2251 -1.2805 H 0 0 0 0 0 0 3.7941 3.4166 -0.0971 H 0 0 0 0 0 0 2.2564 7.0538 1.2349 H 0 0 0 0 0 0 0.3197 8.3643 2.0343 H 0 0 0 0 0 0 -1.9804 7.4433 1.8617 H 0 0 0 0 0 0 -2.3390 5.1803 0.8938 H 0 0 0 0 0 0 1.0589 -0.1037 -2.5959 H 0 0 0 0 0 0 1.2059 -0.7537 -0.9543 H 0 0 0 0 0 0 -0.3817 -0.6278 -1.7183 H 0 0 0 0 0 0 7.6176 8.7415 -4.8865 H 0 0 0 0 0 0 6.6835 7.2825 -5.1735 H 0 0 0 0 0 0 5.9363 8.6660 -4.3904 H 0 0 0 0 0 0 6.4763 6.2087 -1.1223 N 0 3 2 0 0 0 7.4060 5.8240 -1.1883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 50 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 50 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863848 > 50_R_7_6_5_51 > 20.0526 > 5.64873e-05 > 1 > 50_R_7_6_5_51 > 50_R_7_6_5_51 > ZINC03863848-2365 $$$$ ZINC03863850 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.2886 8.3945 1.3909 C 0 0 0 0 0 0 4.8751 8.3913 -0.4844 C 0 0 0 0 0 0 3.6595 6.3209 0.0757 C 0 0 0 0 0 0 2.2523 5.7147 0.1966 C 0 0 0 0 0 0 2.2525 4.2628 0.1057 N 0 0 0 0 0 0 1.1480 3.4857 0.0632 C 0 0 0 0 0 0 1.2293 2.0838 0.0233 C 0 0 0 0 0 0 2.4479 1.3626 0.0200 C 0 0 0 0 0 0 2.4296 -0.0449 -0.0210 C 0 0 0 0 0 0 1.2024 -0.7314 -0.0591 C 0 0 0 0 0 0 -0.0041 -0.0068 -0.0567 C 0 0 0 0 0 0 -0.0088 1.3995 -0.0163 C 0 0 0 0 0 0 -1.1684 2.0691 -0.0155 N 0 0 0 0 0 0 -1.1395 3.3968 0.0226 C 0 0 0 0 0 0 -0.0248 4.1300 0.0619 N 0 0 0 0 0 0 -2.4403 4.1141 0.0220 C 0 0 0 0 0 0 -2.4922 5.5282 0.0683 C 0 0 0 0 0 0 -3.7273 6.2082 0.0678 C 0 0 0 0 0 0 -4.9458 5.4932 0.0209 C 0 0 0 0 0 0 -4.8989 4.0816 -0.0253 C 0 0 0 0 0 0 -3.6636 3.4020 -0.0247 C 0 0 0 0 0 0 -6.2392 6.2080 0.0204 N 0 3 0 0 0 0 -7.2686 5.5430 -0.0211 O 0 0 0 0 0 0 -6.2188 7.4343 0.0614 O 0 5 0 0 0 0 4.0255 8.1223 2.1488 H 0 0 0 0 0 0 3.2548 9.4840 1.3351 H 0 0 0 0 0 0 2.3092 8.0662 1.7404 H 0 0 0 0 0 0 5.0654 8.0272 -1.4956 H 0 0 0 0 0 0 4.8064 9.4791 -0.5414 H 0 0 0 0 0 0 5.7399 8.1408 0.1329 H 0 0 0 0 0 0 4.3070 5.9622 0.8785 H 0 0 0 0 0 0 4.1003 5.9707 -0.8600 H 0 0 0 0 0 0 1.6069 6.1040 -0.5935 H 0 0 0 0 0 0 1.7844 5.9822 1.1451 H 0 0 0 0 0 0 3.1214 3.7556 0.1657 H 0 0 0 0 0 0 3.4011 1.8648 0.0467 H 0 0 0 0 0 0 3.3562 -0.6053 -0.0240 H 0 0 0 0 0 0 1.1849 -1.8121 -0.0907 H 0 0 0 0 0 0 -0.9493 -0.5278 -0.0865 H 0 0 0 0 0 0 -1.5797 6.1032 0.1050 H 0 0 0 0 0 0 -3.7401 7.2881 0.1037 H 0 0 0 0 0 0 -5.8169 3.5117 -0.0616 H 0 0 0 0 0 0 -3.6625 2.3217 -0.0608 H 0 0 0 0 0 0 3.6295 7.8070 0.0702 N 0 3 0 0 0 0 2.8885 8.0698 -0.5674 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 44 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 44 45 1 0 0 0 M CHG 3 22 1 24 -1 44 1 M END > ZINC03863850 > -51.1064 > 9.58305e-05 > 1 > ZINC03863850-2366 $$$$ ZINC03863851 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.7481 -1.1182 4.0281 C 0 0 0 0 0 0 -2.8199 -1.6811 2.9715 C 0 0 0 0 0 0 -2.8364 -3.0577 2.6771 C 0 0 0 0 0 0 -1.9797 -3.5718 1.6863 C 0 0 0 0 0 0 -1.0985 -2.7314 0.9813 C 0 0 0 0 0 0 -1.0810 -1.3546 1.2879 C 0 0 0 0 0 0 -1.9446 -0.8265 2.2739 C 0 0 0 0 0 0 -0.1775 -0.5629 0.5503 C 0 0 0 0 0 0 0.6021 -1.1079 -0.4020 N 0 0 0 0 0 0 0.5105 -2.4100 -0.6029 C 0 0 0 0 0 0 -0.2954 -3.2419 0.0323 N 0 0 0 0 0 0 1.3337 -2.9560 -1.5955 N 0 0 0 0 0 0 2.1549 -2.0829 -2.4509 C 0 0 0 0 0 0 3.3937 -2.7709 -3.0425 C 0 0 0 0 0 0 2.4681 -4.9754 -2.5874 C 0 0 0 0 0 0 1.1911 -4.3669 -1.9937 C 0 0 0 0 0 0 4.0568 -4.6892 -4.5118 C 0 0 0 0 0 0 5.4098 -4.9988 -3.8351 C 0 0 0 0 0 0 5.2479 -6.0462 -2.9042 O 0 0 0 0 0 0 0.0110 0.8869 0.7433 C 0 0 0 0 0 0 -0.2391 1.7901 -0.3133 C 0 0 0 0 0 0 -0.0617 3.1766 -0.1356 C 0 0 0 0 0 0 0.3753 3.6753 1.1060 C 0 0 0 0 0 0 0.6365 2.7863 2.1654 C 0 0 0 0 0 0 0.4569 1.4010 1.9814 C 0 0 0 0 0 0 -4.6869 -0.7993 3.5745 H 0 0 0 0 0 0 -3.9726 -1.8648 4.7908 H 0 0 0 0 0 0 -3.2984 -0.2582 4.5256 H 0 0 0 0 0 0 -3.5077 -3.7206 3.2050 H 0 0 0 0 0 0 -1.9953 -4.6255 1.4570 H 0 0 0 0 0 0 -1.9494 0.2312 2.4962 H 0 0 0 0 0 0 1.5146 -1.6976 -3.2457 H 0 0 0 0 0 0 2.5023 -1.2079 -1.8983 H 0 0 0 0 0 0 4.1415 -2.9083 -2.2592 H 0 0 0 0 0 0 3.8410 -2.1233 -3.7983 H 0 0 0 0 0 0 3.1901 -5.1248 -1.7833 H 0 0 0 0 0 0 2.2497 -5.9608 -3.0025 H 0 0 0 0 0 0 0.9026 -4.9867 -1.1427 H 0 0 0 0 0 0 0.3663 -4.4347 -2.7044 H 0 0 0 0 0 0 3.6539 -5.5981 -4.9627 H 0 0 0 0 0 0 4.2326 -4.0043 -5.3431 H 0 0 0 0 0 0 6.1266 -5.3253 -4.5913 H 0 0 0 0 0 0 5.8466 -4.1237 -3.3521 H 0 0 0 0 0 0 6.1011 -6.3588 -2.6223 H 0 0 0 0 0 0 -0.5732 1.4087 -1.2671 H 0 0 0 0 0 0 -0.2615 3.8579 -0.9504 H 0 0 0 0 0 0 0.5111 4.7387 1.2455 H 0 0 0 0 0 0 0.9748 3.1672 3.1187 H 0 0 0 0 0 0 0.6609 0.7221 2.7970 H 0 0 0 0 0 0 3.0269 -4.0792 -3.6241 N 0 3 0 0 0 0 2.2381 -3.8839 -4.2224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 50 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863851 > -80.9429 > 6.3172e-05 > 1 > ZINC03863851-2367 $$$$ ZINC03863852 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.1804 8.3078 -0.8535 C 0 0 0 0 0 0 2.2545 7.8193 0.2655 C 0 0 0 0 0 0 2.0588 6.3159 0.2248 C 0 0 0 0 0 0 2.9323 5.4680 0.9327 C 0 0 0 0 0 0 2.7517 4.0727 0.8956 C 0 0 0 0 0 0 1.6939 3.5015 0.1454 C 0 0 0 0 0 0 0.8226 4.3638 -0.5648 C 0 0 0 0 0 0 1.0047 5.7588 -0.5245 C 0 0 0 0 0 0 1.5166 2.0809 0.1020 N 0 0 0 0 0 0 0.3351 1.4446 0.1905 C 0 0 0 0 0 0 -0.7760 1.9447 0.3199 O 0 0 0 0 0 0 0.5100 -0.0652 0.0707 C 0 0 0 0 0 0 2.0327 -0.2319 -0.0222 C 0 0 2 0 0 0 2.4457 -0.7120 0.8668 H 0 0 0 0 0 0 2.5156 1.2007 -0.0544 C 0 0 0 0 0 0 3.6827 1.4196 -0.3708 O 0 0 0 0 0 0 2.7782 -2.3031 -1.2438 C 0 0 1 0 0 0 3.3983 -2.5357 -0.3754 H 0 0 0 0 0 0 1.4709 -3.1095 -1.1162 C 0 0 0 0 0 0 3.5792 -2.6586 -2.4845 C 0 0 0 0 0 0 2.9525 -2.8047 -3.7450 C 0 0 0 0 0 0 3.7199 -3.1006 -4.8878 C 0 0 0 0 0 0 5.1148 -3.2499 -4.7825 C 0 0 0 0 0 0 5.7445 -3.1061 -3.5328 C 0 0 0 0 0 0 4.9809 -2.8109 -2.3876 C 0 0 0 0 0 0 4.1677 7.8519 -0.7750 H 0 0 0 0 0 0 2.7751 8.0621 -1.8353 H 0 0 0 0 0 0 3.3089 9.3896 -0.8079 H 0 0 0 0 0 0 1.2845 8.3124 0.1871 H 0 0 0 0 0 0 2.6619 8.1047 1.2364 H 0 0 0 0 0 0 3.7452 5.8885 1.5077 H 0 0 0 0 0 0 3.4406 3.4555 1.4540 H 0 0 0 0 0 0 -0.0006 3.9745 -1.1469 H 0 0 0 0 0 0 0.3296 6.4027 -1.0704 H 0 0 0 0 0 0 0.0971 -0.5499 0.9567 H 0 0 0 0 0 0 -0.0269 -0.4287 -0.8061 H 0 0 0 0 0 0 0.9729 -2.9260 -0.1637 H 0 0 0 0 0 0 0.7554 -2.8872 -1.9083 H 0 0 0 0 0 0 1.6778 -4.1806 -1.1581 H 0 0 0 0 0 0 1.8835 -2.7042 -3.8653 H 0 0 0 0 0 0 3.2415 -3.2208 -5.8508 H 0 0 0 0 0 0 5.7024 -3.4819 -5.6607 H 0 0 0 0 0 0 6.8168 -3.2288 -3.4567 H 0 0 0 0 0 0 5.4933 -2.7123 -1.4401 H 0 0 0 0 0 0 2.5471 -0.8453 -1.2700 N 0 3 0 0 0 0 3.4604 -0.4132 -1.3970 H 0 0 0 0 0 0 2.0020 -0.5844 -2.0780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 45 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 17 45 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03863852 > 13_R_45_15_12_14 > 17_S_45_20_19_18 > 12.9235 > 6.40092e-05 > 1 > 13_R_45_15_12_14 > 17_S_45_20_19_18 > 13_R_45_15_12_14 > 17_S_45_20_19_18 > ZINC03863852-2368 $$$$ ZINC03863853 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.5952 8.7448 5.6223 C 0 0 0 0 0 0 3.7934 9.2490 4.1889 C 0 0 0 0 0 0 3.4992 8.1720 3.1623 C 0 0 0 0 0 0 2.1965 8.0178 2.6504 C 0 0 0 0 0 0 1.9222 7.0186 1.6978 C 0 0 0 0 0 0 2.9483 6.1536 1.2433 C 0 0 0 0 0 0 4.2548 6.3162 1.7668 C 0 0 0 0 0 0 4.5263 7.3172 2.7181 C 0 0 0 0 0 0 2.6660 5.1321 0.2800 N 0 0 0 0 0 0 3.4444 4.8243 -0.7728 C 0 0 0 0 0 0 4.5074 5.3422 -1.0937 O 0 0 0 0 0 0 2.8620 3.6630 -1.5710 C 0 0 0 0 0 0 1.5387 3.3770 -0.8492 C 0 0 2 0 0 0 0.6777 3.6372 -1.4661 H 0 0 0 0 0 0 1.5888 4.3348 0.3200 C 0 0 0 0 0 0 0.7768 4.1954 1.2318 O 0 0 0 0 0 0 1.0267 0.9345 -1.1685 C 0 0 2 0 0 0 1.6296 1.0198 -2.0751 H 0 0 0 0 0 0 -0.4575 0.9961 -1.5781 C 0 0 0 0 0 0 1.3997 -0.3736 -0.4935 C 0 0 0 0 0 0 0.6136 -0.9023 0.5575 C 0 0 0 0 0 0 0.9952 -2.0982 1.1951 C 0 0 0 0 0 0 2.1618 -2.7726 0.7908 C 0 0 0 0 0 0 2.9475 -2.2534 -0.2543 C 0 0 0 0 0 0 2.5696 -1.0578 -0.8945 C 0 0 0 0 0 0 2.5687 8.4155 5.7856 H 0 0 0 0 0 0 4.2551 7.9043 5.8388 H 0 0 0 0 0 0 3.8111 9.5319 6.3451 H 0 0 0 0 0 0 4.8168 9.6034 4.0577 H 0 0 0 0 0 0 3.1487 10.1095 4.0049 H 0 0 0 0 0 0 1.4025 8.6685 2.9889 H 0 0 0 0 0 0 0.9111 6.9333 1.3265 H 0 0 0 0 0 0 5.0702 5.6831 1.4468 H 0 0 0 0 0 0 5.5290 7.4292 3.1059 H 0 0 0 0 0 0 3.5594 2.8246 -1.5615 H 0 0 0 0 0 0 2.7069 3.9750 -2.6050 H 0 0 0 0 0 0 -0.6879 1.8919 -2.1552 H 0 0 0 0 0 0 -0.7136 0.1440 -2.2106 H 0 0 0 0 0 0 -1.1334 0.9757 -0.7225 H 0 0 0 0 0 0 -0.2920 -0.4155 0.8910 H 0 0 0 0 0 0 0.3910 -2.5077 1.9938 H 0 0 0 0 0 0 2.4503 -3.6944 1.2780 H 0 0 0 0 0 0 3.8387 -2.7816 -0.5666 H 0 0 0 0 0 0 3.1894 -0.6882 -1.7001 H 0 0 0 0 0 0 1.4062 2.0269 -0.2520 N 0 3 0 0 0 0 0.7049 2.1073 0.4779 H 0 0 0 0 0 0 2.2642 1.7683 0.2155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 45 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 17 45 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03863853 > 13_R_45_15_12_14 > 17_R_45_20_19_18 > 13.0087 > 8.2212e-05 > 1 > 13_R_45_15_12_14 > 17_R_45_20_19_18 > 13_R_45_15_12_14 > 17_R_45_20_19_18 > ZINC03863853-2369 $$$$ ZINC03863854 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.1562 2.0486 1.0197 C 0 0 0 0 0 0 -3.4495 2.5751 -0.2338 C 0 0 0 0 0 0 -1.9474 2.3771 -0.1632 C 0 0 0 0 0 0 -1.1269 3.3729 0.4006 C 0 0 0 0 0 0 0.2661 3.1859 0.4755 C 0 0 0 0 0 0 0.8622 1.9971 -0.0136 C 0 0 0 0 0 0 0.0269 1.0010 -0.5769 C 0 0 0 0 0 0 -1.3659 1.1902 -0.6490 C 0 0 0 0 0 0 2.2807 1.8117 0.0573 N 0 0 0 0 0 0 2.8959 0.6715 0.4195 C 0 0 0 0 0 0 2.3744 -0.3893 0.7418 O 0 0 0 0 0 0 4.4126 0.8141 0.3497 C 0 0 0 0 0 0 4.6033 2.2850 -0.0417 C 0 0 2 0 0 0 5.0447 2.8646 0.7713 H 0 0 0 0 0 0 3.1806 2.7566 -0.2504 C 0 0 0 0 0 0 2.9936 3.8348 -0.8096 O 0 0 0 0 0 0 6.7794 2.4142 -1.2585 C 0 0 0 0 0 0 7.4375 2.7400 -2.6083 C 0 0 0 0 0 0 8.9433 2.6145 -2.5239 C 0 0 0 0 0 0 9.7279 3.7287 -2.1550 C 0 0 0 0 0 0 11.1276 3.6064 -2.0620 C 0 0 0 0 0 0 11.7479 2.3732 -2.3373 C 0 0 0 0 0 0 10.9689 1.2612 -2.7091 C 0 0 0 0 0 0 9.5690 1.3800 -2.8031 C 0 0 0 0 0 0 -3.8047 2.5618 1.9152 H 0 0 0 0 0 0 -5.2340 2.1984 0.9517 H 0 0 0 0 0 0 -3.9765 0.9815 1.1542 H 0 0 0 0 0 0 -3.6690 3.6355 -0.3662 H 0 0 0 0 0 0 -3.8396 2.0711 -1.1191 H 0 0 0 0 0 0 -1.5671 4.2833 0.7825 H 0 0 0 0 0 0 0.8618 3.9714 0.9178 H 0 0 0 0 0 0 0.4349 0.0746 -0.9554 H 0 0 0 0 0 0 -1.9900 0.4162 -1.0733 H 0 0 0 0 0 0 4.8442 0.5897 1.3265 H 0 0 0 0 0 0 4.8146 0.1083 -0.3779 H 0 0 0 0 0 0 7.1645 3.0904 -0.4925 H 0 0 0 0 0 0 7.0525 1.4026 -0.9519 H 0 0 0 0 0 0 7.0761 2.0714 -3.3918 H 0 0 0 0 0 0 7.1901 3.7539 -2.9290 H 0 0 0 0 0 0 9.2736 4.6869 -1.9462 H 0 0 0 0 0 0 11.7310 4.4598 -1.7845 H 0 0 0 0 0 0 12.8233 2.2819 -2.2701 H 0 0 0 0 0 0 11.4509 0.3182 -2.9273 H 0 0 0 0 0 0 8.9916 0.5152 -3.0973 H 0 0 0 0 0 0 5.3073 2.5298 -1.3231 N 0 3 0 0 0 0 5.0549 3.4817 -1.5760 H 0 0 0 0 0 0 4.9316 1.9312 -2.0454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 45 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03863854 > 13_R_45_15_12_14 > 21.491 > 0.000107253 > 1 > 13_R_45_15_12_14 > 13_R_45_15_12_14 > ZINC03863854-2370 $$$$ ZINC03863855 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.3133 6.8096 -8.0318 C 0 0 0 0 0 0 2.7941 6.6435 -7.9211 C 0 0 0 0 0 0 2.4096 5.6335 -6.8570 C 0 0 0 0 0 0 2.2025 6.0484 -5.5273 C 0 0 0 0 0 0 1.8480 5.1114 -4.5385 C 0 0 0 0 0 0 1.6985 3.7407 -4.8649 C 0 0 0 0 0 0 1.9105 3.3341 -6.2049 C 0 0 0 0 0 0 2.2634 4.2734 -7.1916 C 0 0 0 0 0 0 1.3429 2.7805 -3.8646 N 0 0 0 0 0 0 0.3971 1.8362 -4.0130 C 0 0 0 0 0 0 -0.3372 1.6623 -4.9783 O 0 0 0 0 0 0 0.2682 0.9779 -2.7595 C 0 0 0 0 0 0 1.3756 1.5276 -1.8514 C 0 0 1 0 0 0 2.1810 0.8032 -1.7162 H 0 0 0 0 0 0 1.9117 2.6946 -2.6531 C 0 0 0 0 0 0 2.6531 3.5000 -2.0944 O 0 0 0 0 0 0 0.6436 1.0829 0.4931 C 0 0 0 0 0 0 0.2488 1.7417 1.8240 C 0 0 0 0 0 0 -0.0449 0.6992 2.8811 C 0 0 0 0 0 0 -1.3541 0.1935 3.0343 C 0 0 0 0 0 0 -1.6222 -0.7876 4.0081 C 0 0 0 0 0 0 -0.5857 -1.2658 4.8318 C 0 0 0 0 0 0 0.7200 -0.7610 4.6843 C 0 0 0 0 0 0 0.9916 0.2201 3.7114 C 0 0 0 0 0 0 4.7419 7.1542 -7.0904 H 0 0 0 0 0 0 4.7943 5.8665 -8.2930 H 0 0 0 0 0 0 4.5704 7.5381 -8.8011 H 0 0 0 0 0 0 2.3837 6.3299 -8.8821 H 0 0 0 0 0 0 2.3306 7.6042 -7.6924 H 0 0 0 0 0 0 2.3174 7.0902 -5.2633 H 0 0 0 0 0 0 1.6960 5.4692 -3.5311 H 0 0 0 0 0 0 1.8028 2.2993 -6.4986 H 0 0 0 0 0 0 2.4214 3.9461 -8.2097 H 0 0 0 0 0 0 0.4302 -0.0699 -3.0173 H 0 0 0 0 0 0 -0.7349 1.0828 -2.3448 H 0 0 0 0 0 0 -0.1607 0.4263 0.1560 H 0 0 0 0 0 0 1.5222 0.4526 0.6449 H 0 0 0 0 0 0 1.0453 2.3928 2.1892 H 0 0 0 0 0 0 -0.6342 2.3719 1.7024 H 0 0 0 0 0 0 -2.1667 0.5512 2.4180 H 0 0 0 0 0 0 -2.6251 -1.1729 4.1307 H 0 0 0 0 0 0 -0.7938 -2.0159 5.5825 H 0 0 0 0 0 0 1.5112 -1.1258 5.3247 H 0 0 0 0 0 0 1.9998 0.5986 3.6205 H 0 0 0 0 0 0 0.9321 2.0871 -0.5524 N 0 3 0 0 0 0 0.1393 2.6984 -0.6904 H 0 0 0 0 0 0 1.7044 2.6752 -0.2499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 45 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03863855 > 13_S_45_15_12_14 > 21.8751 > 6.54859e-05 > 1 > 13_S_45_15_12_14 > 13_S_45_15_12_14 > ZINC03863855-2371 $$$$ ZINC03863857 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3171 2.9909 -1.4371 C 0 0 0 0 0 0 1.2912 2.2147 -0.1158 C 0 0 1 0 0 0 2.1940 1.6023 -0.0702 H 0 0 0 0 0 0 1.2231 3.1634 1.1072 C 0 0 0 0 0 0 0.4904 2.8373 3.4651 C 0 0 0 0 0 0 0.6403 1.9255 4.6949 C 0 0 0 0 0 0 2.0879 1.9123 5.2054 C 0 0 0 0 0 0 3.0481 1.5358 4.0679 C 0 0 0 0 0 0 2.8564 2.4594 2.8529 C 0 0 0 0 0 0 0.1289 1.3959 -0.1391 O 0 0 0 0 0 0 0.0835 0.2564 0.5741 C 0 0 0 0 0 0 1.0090 -0.1266 1.2951 O 0 0 0 0 0 0 -1.3277 -0.3552 0.6071 C 0 0 0 0 0 0 -1.4021 -1.8859 0.6680 C 0 0 0 0 0 0 -0.6244 -2.6641 1.5614 C 0 0 0 0 0 0 -0.7381 -4.0677 1.5744 C 0 0 0 0 0 0 -1.6317 -4.7117 0.6996 C 0 0 0 0 0 0 -2.4148 -3.9498 -0.1863 C 0 0 0 0 0 0 -2.3011 -2.5465 -0.1998 C 0 0 0 0 0 0 -2.1553 0.3647 1.6712 C 0 0 0 0 0 0 -2.1156 -0.0258 3.0301 C 0 0 0 0 0 0 -2.8530 0.6833 3.9977 C 0 0 0 0 0 0 -3.6357 1.7890 3.6170 C 0 0 0 0 0 0 -3.6863 2.1813 2.2665 C 0 0 0 0 0 0 -2.9509 1.4714 1.2979 C 0 0 0 0 0 0 2.1929 3.6375 -1.5006 H 0 0 0 0 0 0 1.3530 2.3103 -2.2887 H 0 0 0 0 0 0 0.4311 3.6165 -1.5525 H 0 0 0 0 0 0 1.9591 3.9635 1.0089 H 0 0 0 0 0 0 0.2502 3.6594 1.1043 H 0 0 0 0 0 0 0.6570 3.8795 3.7441 H 0 0 0 0 0 0 -0.5359 2.7676 3.0983 H 0 0 0 0 0 0 0.3310 0.9093 4.4439 H 0 0 0 0 0 0 -0.0321 2.2569 5.4883 H 0 0 0 0 0 0 2.1891 1.2075 6.0329 H 0 0 0 0 0 0 2.3505 2.8932 5.6060 H 0 0 0 0 0 0 2.8842 0.4966 3.7758 H 0 0 0 0 0 0 4.0796 1.5915 4.4206 H 0 0 0 0 0 0 3.5148 2.1329 2.0462 H 0 0 0 0 0 0 3.1509 3.4792 3.1091 H 0 0 0 0 0 0 -1.7729 -0.0894 -0.3523 H 0 0 0 0 0 0 0.0649 -2.2037 2.2522 H 0 0 0 0 0 0 -0.1414 -4.6542 2.2585 H 0 0 0 0 0 0 -1.7208 -5.7889 0.7112 H 0 0 0 0 0 0 -3.1069 -4.4439 -0.8537 H 0 0 0 0 0 0 -2.9194 -1.9813 -0.8827 H 0 0 0 0 0 0 -1.5309 -0.8773 3.3451 H 0 0 0 0 0 0 -2.8323 0.3685 5.0319 H 0 0 0 0 0 0 -4.2148 2.3231 4.3578 H 0 0 0 0 0 0 -4.3040 3.0186 1.9724 H 0 0 0 0 0 0 -3.0082 1.7811 0.2636 H 0 0 0 0 0 0 1.4426 2.4413 2.3929 N 0 3 0 0 0 0 1.2364 1.4622 2.2019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03863857 > 2_S_10_4_1_3 > 55.5445 > 5.13809e-05 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC03863857-2372 $$$$ ZINC03863858 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.1027 -2.7419 2.3563 C 0 0 0 0 0 0 5.1416 -1.6725 1.8257 C 0 0 2 0 0 0 4.7989 -1.0796 2.6760 H 0 0 0 0 0 0 3.9332 -2.3009 1.0871 C 0 0 0 0 0 0 2.3278 -1.4114 -0.5964 C 0 0 0 0 0 0 1.3892 -0.2346 -0.9134 C 0 0 0 0 0 0 0.2679 -0.1200 0.1288 C 0 0 0 0 0 0 0.8634 -0.0393 1.5418 C 0 0 0 0 0 0 1.8067 -1.2234 1.8137 C 0 0 0 0 0 0 5.8796 -0.8669 0.9157 O 0 0 0 0 0 0 5.5225 0.4104 0.6919 C 0 0 0 0 0 0 4.5440 0.9415 1.2244 O 0 0 0 0 0 0 6.2883 1.0319 -0.4889 C 0 0 0 0 0 0 5.6230 0.5984 -1.7946 C 0 0 0 0 0 0 6.0945 -0.5545 -2.4622 C 0 0 0 0 0 0 5.4692 -1.0026 -3.6416 C 0 0 0 0 0 0 4.3684 -0.3002 -4.1664 C 0 0 0 0 0 0 3.8964 0.8535 -3.5135 C 0 0 0 0 0 0 4.5198 1.3011 -2.3329 C 0 0 0 0 0 0 6.5831 2.5337 -0.3906 C 0 0 0 0 0 0 5.6076 3.4918 -0.0178 C 0 0 0 0 0 0 5.9363 4.8593 0.0518 C 0 0 0 0 0 0 7.2406 5.2883 -0.2536 C 0 0 0 0 0 0 8.2157 4.3481 -0.6325 C 0 0 0 0 0 0 7.8874 2.9806 -0.7018 C 0 0 0 0 0 0 5.6100 -3.3971 3.0753 H 0 0 0 0 0 0 6.4944 -3.3645 1.5509 H 0 0 0 0 0 0 6.9537 -2.2847 2.8629 H 0 0 0 0 0 0 3.5053 -3.1115 1.6798 H 0 0 0 0 0 0 4.2962 -2.7696 0.1701 H 0 0 0 0 0 0 1.7975 -2.3591 -0.7079 H 0 0 0 0 0 0 3.1430 -1.4170 -1.3231 H 0 0 0 0 0 0 0.9611 -0.3577 -1.9099 H 0 0 0 0 0 0 1.9578 0.6965 -0.9435 H 0 0 0 0 0 0 -0.3452 0.7604 -0.0728 H 0 0 0 0 0 0 -0.3995 -0.9806 0.0539 H 0 0 0 0 0 0 1.4030 0.9024 1.6613 H 0 0 0 0 0 0 0.0607 -0.0235 2.2814 H 0 0 0 0 0 0 1.2399 -2.1566 1.8281 H 0 0 0 0 0 0 2.2519 -1.1080 2.8034 H 0 0 0 0 0 0 7.2670 0.5510 -0.4748 H 0 0 0 0 0 0 6.9444 -1.1013 -2.0778 H 0 0 0 0 0 0 5.8435 -1.8773 -4.1554 H 0 0 0 0 0 0 3.8999 -0.6340 -5.0820 H 0 0 0 0 0 0 3.0650 1.4057 -3.9294 H 0 0 0 0 0 0 4.1461 2.1950 -1.8560 H 0 0 0 0 0 0 4.5952 3.2000 0.2149 H 0 0 0 0 0 0 5.1867 5.5838 0.3371 H 0 0 0 0 0 0 7.4923 6.3384 -0.2025 H 0 0 0 0 0 0 9.2162 4.6782 -0.8742 H 0 0 0 0 0 0 8.6505 2.2775 -1.0041 H 0 0 0 0 0 0 2.8751 -1.2960 0.7821 N 0 3 0 0 0 0 3.3359 -0.3879 0.8105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03863858 > 2_R_10_4_1_3 > 55.5441 > 8.02286e-05 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC03863858-2373 $$$$ ZINC03863861 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.6278 0.0468 2.8988 C 0 0 0 0 0 0 0.4269 -0.6205 1.5717 C 0 0 0 0 0 0 -0.2155 -0.1889 0.4278 C 0 0 0 0 0 0 -0.0971 -1.2685 -0.5355 C 0 0 0 0 0 0 -0.5267 -1.4986 -1.8690 C 0 0 0 0 0 0 -0.2384 -2.6904 -2.5611 C 0 0 0 0 0 0 0.5038 -3.7067 -1.9148 C 0 0 0 0 0 0 0.9420 -3.5198 -0.5926 C 0 0 0 0 0 0 0.6422 -2.3234 0.0765 C 0 0 0 0 0 0 0.9359 -1.8871 1.3462 N 0 0 0 0 0 0 1.4501 -2.4158 2.0389 H 0 0 0 0 0 0 -0.7155 -2.7745 -3.8488 O 0 0 0 0 0 0 -0.4591 -3.9655 -4.5819 C 0 0 0 0 0 0 -0.8668 1.1144 0.3142 C 0 0 0 0 0 0 -1.0068 1.9368 1.2224 O 0 0 0 0 0 0 -1.4168 1.4993 -1.0610 C 0 0 0 0 0 0 -3.2053 3.1612 -1.5534 C 0 0 0 0 0 0 -3.7348 4.5205 -1.0771 C 0 0 0 0 0 0 -2.7078 5.6266 -1.2403 C 0 0 0 0 0 0 -3.1263 6.9724 -1.1954 C 0 0 0 0 0 0 -2.1832 8.0104 -1.3094 C 0 0 0 0 0 0 -0.8180 7.7081 -1.4646 C 0 0 0 0 0 0 -0.3938 6.3667 -1.5089 C 0 0 0 0 0 0 -1.3330 5.3194 -1.3979 C 0 0 0 0 0 0 -0.8499 3.8779 -1.4749 C 0 0 0 0 0 0 -0.3285 0.2558 3.3798 H 0 0 0 0 0 0 1.2078 -0.5766 3.5804 H 0 0 0 0 0 0 1.1600 0.9919 2.7861 H 0 0 0 0 0 0 -1.0999 -0.7706 -2.4129 H 0 0 0 0 0 0 0.7465 -4.6364 -2.4092 H 0 0 0 0 0 0 1.5052 -4.2983 -0.0993 H 0 0 0 0 0 0 0.6111 -4.1309 -4.7132 H 0 0 0 0 0 0 -0.9026 -4.8363 -4.0970 H 0 0 0 0 0 0 -0.9024 -3.8810 -5.5741 H 0 0 0 0 0 0 -0.6563 1.3671 -1.8314 H 0 0 0 0 0 0 -2.2541 0.8382 -1.2868 H 0 0 0 0 0 0 -3.1459 3.1395 -2.6436 H 0 0 0 0 0 0 -3.9094 2.3817 -1.2570 H 0 0 0 0 0 0 -4.6417 4.7802 -1.6266 H 0 0 0 0 0 0 -4.0156 4.4717 -0.0235 H 0 0 0 0 0 0 -4.1710 7.2221 -1.0677 H 0 0 0 0 0 0 -2.5063 9.0419 -1.2745 H 0 0 0 0 0 0 -0.0968 8.5094 -1.5513 H 0 0 0 0 0 0 0.6594 6.1559 -1.6345 H 0 0 0 0 0 0 0.0693 3.7793 -0.8939 H 0 0 0 0 0 0 -0.5997 3.6602 -2.5150 H 0 0 0 0 0 0 -1.8622 2.9125 -0.9795 N 0 3 2 0 0 0 -1.9202 3.0717 0.0247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03863861 > 47_R_16_25_17_48 > 15.9687 > 0.000118469 > 1 > 47_R_16_25_17_48 > 47_R_16_25_17_48 > ZINC03863861-2374 $$$$ ZINC03863877 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.0003 1.8606 2.4508 C 0 0 0 0 0 0 0.5212 1.3913 0.0743 C 0 0 0 0 0 0 -0.5966 1.2577 -0.9744 C 0 0 0 0 0 0 -1.4310 2.4594 -1.0501 N 0 0 0 0 0 0 -1.9029 2.9894 0.2320 C 0 0 0 0 0 0 -0.7674 3.1106 1.2622 C 0 0 0 0 0 0 -1.9638 2.8785 -2.2259 C 0 0 0 0 0 0 -2.3104 1.9513 -3.2344 C 0 0 0 0 0 0 -2.8723 2.3842 -4.4495 C 0 0 0 0 0 0 -3.1075 3.7591 -4.6819 C 0 0 0 0 0 0 -2.7417 4.6885 -3.6872 C 0 0 0 0 0 0 -2.1813 4.2532 -2.4707 C 0 0 0 0 0 0 -3.6615 4.2661 -5.8892 N 0 0 0 0 0 0 -4.4401 3.6381 -6.7875 C 0 0 0 0 0 0 -4.8167 2.4725 -6.6773 O 0 0 0 0 0 0 -4.7864 4.5230 -7.8841 C 0 0 0 0 0 0 -5.5809 4.1014 -8.8852 C 0 0 0 0 0 0 -6.0067 4.8477 -10.0232 C 0 0 0 0 0 0 -6.8002 4.5351 -11.0919 C 0 0 0 0 0 0 -6.8596 5.7002 -11.9061 C 0 0 0 0 0 0 -6.0970 6.6404 -11.2740 C 0 0 0 0 0 0 -5.5701 6.1364 -10.1246 O 0 0 0 0 0 0 1.7788 2.5943 2.2336 H 0 0 0 0 0 0 0.5541 2.1170 3.4131 H 0 0 0 0 0 0 1.4773 0.8853 2.5612 H 0 0 0 0 0 0 1.0357 0.4345 0.1802 H 0 0 0 0 0 0 1.2648 2.1111 -0.2739 H 0 0 0 0 0 0 -0.1402 1.0528 -1.9454 H 0 0 0 0 0 0 -1.2342 0.4012 -0.7471 H 0 0 0 0 0 0 -2.3911 3.9576 0.1153 H 0 0 0 0 0 0 -2.6783 2.3194 0.6080 H 0 0 0 0 0 0 -0.0839 3.9082 0.9640 H 0 0 0 0 0 0 -1.1842 3.3978 2.2292 H 0 0 0 0 0 0 -2.1715 0.8903 -3.0933 H 0 0 0 0 0 0 -3.1160 1.6395 -5.1931 H 0 0 0 0 0 0 -2.8957 5.7462 -3.8448 H 0 0 0 0 0 0 -1.9075 4.9986 -1.7402 H 0 0 0 0 0 0 -3.5030 5.2428 -6.0747 H 0 0 0 0 0 0 -4.4105 5.5351 -7.9145 H 0 0 0 0 0 0 -5.9553 3.0868 -8.8520 H 0 0 0 0 0 0 -7.2799 3.5829 -11.2666 H 0 0 0 0 0 0 -7.3927 5.8338 -12.8365 H 0 0 0 0 0 0 -5.8359 7.6660 -11.4927 H 0 0 0 0 0 0 -0.0244 1.8322 1.3812 N 0 3 0 0 0 0 -0.7131 1.1386 1.6373 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 44 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03863877 > 31.4685 > 7.88121e-05 > 1 > ZINC03863877-2375 $$$$ ZINC03863879 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0936 -8.4678 -1.2466 C 0 0 0 0 0 0 -0.1826 -7.6070 -2.3762 C 0 0 0 0 0 0 -0.0034 -6.3316 -1.9144 C 0 0 0 0 0 0 0.1925 -6.3510 -0.5588 O 0 0 0 0 0 0 0.1343 -7.6566 -0.1717 C 0 0 0 0 0 0 0.0052 -5.0416 -2.6329 C 0 0 0 0 0 0 -0.1700 -5.0190 -3.8492 O 0 0 0 0 0 0 0.2160 -3.9868 -1.8174 N 0 0 0 0 0 0 0.2922 -2.6471 -2.0548 C 0 0 0 0 0 0 0.1566 -1.8418 -3.5213 S 0 0 0 0 0 0 0.5354 -2.0261 -0.8646 N 0 0 0 0 0 0 0.6281 -0.6299 -0.6156 C 0 0 0 0 0 0 -0.4459 0.2430 -0.8995 C 0 0 0 0 0 0 -0.3212 1.6242 -0.6614 C 0 0 0 0 0 0 0.8691 2.1442 -0.1095 C 0 0 0 0 0 0 1.9265 1.2664 0.2165 C 0 0 0 0 0 0 1.8016 -0.1158 -0.0273 C 0 0 0 0 0 0 1.0190 3.6388 0.1104 C 0 0 0 0 0 0 -0.6245 3.8447 1.9669 C 0 0 0 0 0 0 -0.7829 4.1302 3.4712 C 0 0 0 0 0 0 -0.2499 5.5229 3.8326 C 0 0 0 0 0 0 1.1984 5.6763 3.3498 C 0 0 0 0 0 0 1.3174 5.3658 1.8472 C 0 0 0 0 0 0 -0.1849 -9.5449 -1.2249 H 0 0 0 0 0 0 -0.3567 -7.8765 -3.4089 H 0 0 0 0 0 0 0.2722 -7.8395 0.8852 H 0 0 0 0 0 0 0.3166 -4.2996 -0.8674 H 0 0 0 0 0 0 0.7836 -2.6116 -0.0839 H 0 0 0 0 0 0 -1.3556 -0.1426 -1.3405 H 0 0 0 0 0 0 -1.1432 2.2725 -0.9317 H 0 0 0 0 0 0 2.8547 1.6388 0.6268 H 0 0 0 0 0 0 2.6276 -0.7751 0.2016 H 0 0 0 0 0 0 2.0295 3.9170 -0.1954 H 0 0 0 0 0 0 0.3400 4.1900 -0.5435 H 0 0 0 0 0 0 -1.2690 4.5118 1.3910 H 0 0 0 0 0 0 -0.9707 2.8293 1.7691 H 0 0 0 0 0 0 -0.2583 3.3712 4.0545 H 0 0 0 0 0 0 -1.8342 4.0530 3.7555 H 0 0 0 0 0 0 -0.3072 5.6807 4.9114 H 0 0 0 0 0 0 -0.8781 6.2920 3.3790 H 0 0 0 0 0 0 1.8512 5.0164 3.9242 H 0 0 0 0 0 0 1.5472 6.6915 3.5492 H 0 0 0 0 0 0 2.3654 5.4399 1.5506 H 0 0 0 0 0 0 0.7749 6.1161 1.2681 H 0 0 0 0 0 0 0.7909 4.0101 1.5300 N 0 3 0 0 0 0 1.3350 3.3530 2.0712 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03863879 > 52.6186 > 8.11533e-05 > 1 > ZINC03863879-2376 $$$$ ZINC03863896 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.9349 -2.9547 1.9506 C 0 0 0 0 0 0 2.3256 -2.6060 0.5093 C 0 0 0 0 0 0 2.1549 -1.2146 0.2716 O 0 0 0 0 0 0 3.1664 -0.3405 0.4673 C 0 0 0 0 0 0 4.2861 -0.7066 0.8308 O 0 0 0 0 0 0 2.8155 1.0708 0.1995 C 0 0 0 0 0 0 3.8081 2.1139 0.0926 C 0 0 0 0 0 0 3.2645 3.3560 -0.1105 C 0 0 0 0 0 0 1.5368 3.2987 -0.2163 S 0 0 0 0 0 0 1.5281 1.5687 0.0468 C 0 0 0 0 0 0 0.3065 0.8930 0.0929 N 0 0 0 0 0 0 -0.9707 1.5655 -0.0760 C 0 0 0 0 0 0 -2.1283 0.6052 0.0946 C 0 0 0 0 0 0 -3.0593 0.4150 -0.9477 C 0 0 0 0 0 0 -4.1289 -0.4881 -0.7862 C 0 0 0 0 0 0 -4.2695 -1.2048 0.4190 C 0 0 0 0 0 0 -3.3423 -1.0168 1.4607 C 0 0 0 0 0 0 -2.2740 -0.1137 1.2997 C 0 0 0 0 0 0 -5.2976 -2.0831 0.5882 O 0 0 0 0 0 0 4.0244 4.6344 -0.2542 C 0 0 0 0 0 0 6.0461 3.2229 -0.3147 C 0 0 0 0 0 0 5.3062 1.9752 0.2118 C 0 0 0 0 0 0 6.2548 5.6762 -0.0410 C 0 0 0 0 0 0 0.9029 -2.6699 2.1580 H 0 0 0 0 0 0 2.0247 -4.0270 2.1259 H 0 0 0 0 0 0 2.5772 -2.4469 2.6704 H 0 0 0 0 0 0 1.6802 -3.1486 -0.1818 H 0 0 0 0 0 0 3.3461 -2.9276 0.2949 H 0 0 0 0 0 0 0.2560 -0.1178 0.1622 H 0 0 0 0 0 0 -1.0751 2.3625 0.6619 H 0 0 0 0 0 0 -1.0170 2.0273 -1.0635 H 0 0 0 0 0 0 -2.9564 0.9570 -1.8763 H 0 0 0 0 0 0 -4.8335 -0.6240 -1.5935 H 0 0 0 0 0 0 -3.4534 -1.5659 2.3846 H 0 0 0 0 0 0 -1.5664 0.0274 2.1037 H 0 0 0 0 0 0 -5.8881 -2.1317 -0.1475 H 0 0 0 0 0 0 3.5350 5.4261 0.3161 H 0 0 0 0 0 0 4.0095 4.9425 -1.3015 H 0 0 0 0 0 0 7.0994 3.1624 -0.0353 H 0 0 0 0 0 0 6.0124 3.2393 -1.4062 H 0 0 0 0 0 0 5.5755 1.7933 1.2537 H 0 0 0 0 0 0 5.6611 1.1059 -0.3446 H 0 0 0 0 0 0 6.3719 5.8617 -1.1103 H 0 0 0 0 0 0 5.7997 6.5611 0.4075 H 0 0 0 0 0 0 7.2499 5.5645 0.3931 H 0 0 0 0 0 0 5.4286 4.4720 0.2094 N 0 3 1 0 0 0 5.3726 4.3554 1.2125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 46 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863896 > 46_R_20_21_23_47 > 40.2095 > 5.19117e-05 > 1 > 46_R_20_21_23_47 > 46_R_20_21_23_47 > ZINC03863896-2377 $$$$ ZINC03863897 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.1472 2.7889 -2.8894 C 0 0 0 0 0 0 -3.9606 3.7148 -3.1834 C 0 0 0 0 0 0 -2.7395 2.9873 -3.1434 O 0 0 0 0 0 0 -2.2281 2.4153 -4.2559 C 0 0 0 0 0 0 -2.7834 2.5111 -5.3525 O 0 0 0 0 0 0 -0.9636 1.6790 -4.0412 C 0 0 0 0 0 0 -0.1608 1.1725 -5.1299 C 0 0 0 0 0 0 0.9425 0.4768 -4.7074 C 0 0 0 0 0 0 1.0673 0.4437 -2.9812 S 0 0 0 0 0 0 -0.4084 1.3670 -2.8069 C 0 0 0 0 0 0 -0.8679 1.6660 -1.5226 N 0 0 0 0 0 0 -0.4289 0.9049 -0.3577 C 0 0 0 0 0 0 -1.1251 1.3044 0.9353 C 0 0 0 0 0 0 -1.4703 2.6558 1.1646 C 0 0 0 0 0 0 -2.1069 3.0382 2.3607 C 0 0 0 0 0 0 -2.3972 2.0719 3.3414 C 0 0 0 0 0 0 -2.0444 0.7260 3.1290 C 0 0 0 0 0 0 -1.4059 0.3396 1.9327 C 0 0 0 0 0 0 -1.0619 -0.9697 1.7535 O 0 0 0 0 0 0 1.9610 -0.1745 -5.5845 C 0 0 0 0 0 0 0.8173 0.9552 -7.4542 C 0 0 0 0 0 0 -0.4278 1.2999 -6.6099 C 0 0 0 0 0 0 2.4838 -0.8201 -7.9111 C 0 0 0 0 0 0 -5.0380 2.3060 -1.9178 H 0 0 0 0 0 0 -6.0813 3.3508 -2.8778 H 0 0 0 0 0 0 -5.2397 2.0093 -3.6458 H 0 0 0 0 0 0 -3.9137 4.4952 -2.4237 H 0 0 0 0 0 0 -4.0924 4.2235 -4.1398 H 0 0 0 0 0 0 -1.7446 2.1586 -1.3990 H 0 0 0 0 0 0 -0.5973 -0.1560 -0.5481 H 0 0 0 0 0 0 0.6433 1.0372 -0.2083 H 0 0 0 0 0 0 -1.2368 3.4094 0.4270 H 0 0 0 0 0 0 -2.3668 4.0737 2.5289 H 0 0 0 0 0 0 -2.8835 2.3645 4.2608 H 0 0 0 0 0 0 -2.2671 -0.0011 3.8960 H 0 0 0 0 0 0 -1.2813 -1.5150 2.4937 H 0 0 0 0 0 0 2.8763 0.4204 -5.5708 H 0 0 0 0 0 0 2.2174 -1.1599 -5.1911 H 0 0 0 0 0 0 1.5426 1.7692 -7.3920 H 0 0 0 0 0 0 0.5298 0.8722 -8.5038 H 0 0 0 0 0 0 -1.2603 0.6517 -6.8893 H 0 0 0 0 0 0 -0.7409 2.3145 -6.8622 H 0 0 0 0 0 0 2.8873 -1.7705 -7.5576 H 0 0 0 0 0 0 2.0603 -0.9927 -8.9019 H 0 0 0 0 0 0 3.3137 -0.1189 -8.0161 H 0 0 0 0 0 0 1.4562 -0.3021 -6.9778 N 0 3 1 0 0 0 0.7181 -0.9924 -6.9373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 46 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863897 > 46_R_20_21_23_47 > 47.2582 > 6.63428e-05 > 1 > 46_R_20_21_23_47 > 46_R_20_21_23_47 > ZINC03863897-2378 $$$$ ZINC03863903 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.8295 1.3479 -3.1086 C 0 0 0 0 0 0 -3.7502 0.4763 -2.4461 C 0 0 0 0 0 0 -1.6228 0.5141 -1.1994 C 0 0 0 0 0 0 -0.7386 1.3074 -0.2234 C 0 0 0 0 0 0 -1.4911 1.6071 0.9993 N 0 0 0 0 0 0 -2.6927 2.4077 0.7312 C 0 0 0 0 0 0 -3.6112 1.6606 -0.2592 C 0 0 0 0 0 0 -1.2866 0.8901 2.1325 C 0 0 0 0 0 0 -0.6285 -0.1469 2.1255 O 0 0 0 0 0 0 -1.9142 1.3686 3.4112 C 0 0 0 0 0 0 -1.8010 2.7186 3.8183 C 0 0 0 0 0 0 -2.3674 3.1446 5.0354 C 0 0 0 0 0 0 -3.0362 2.2237 5.8672 C 0 0 0 0 0 0 -3.1266 0.8714 5.4789 C 0 0 0 0 0 0 -2.5632 0.4457 4.2601 C 0 0 0 0 0 0 -3.6151 2.6797 7.1934 C 0 0 0 0 0 0 -2.2833 2.7943 8.4183 S 0 0 0 0 0 0 -2.9368 3.5724 9.8647 C 0 0 0 0 0 0 -4.3239 3.5954 10.1254 C 0 0 0 0 0 0 -4.8112 4.2239 11.2887 C 0 0 0 0 0 0 -3.9162 4.8275 12.1936 C 0 0 0 0 0 0 -2.5317 4.8001 11.9368 C 0 0 0 0 0 0 -2.0437 4.1717 10.7744 C 0 0 0 0 0 0 -5.5763 1.7030 -2.3981 H 0 0 0 0 0 0 -4.4006 2.2142 -3.6142 H 0 0 0 0 0 0 -5.3687 0.7730 -3.8637 H 0 0 0 0 0 0 -3.1263 0.0611 -3.2402 H 0 0 0 0 0 0 -4.2084 -0.3779 -1.9432 H 0 0 0 0 0 0 -1.0697 0.3345 -2.1232 H 0 0 0 0 0 0 -1.8456 -0.4670 -0.7735 H 0 0 0 0 0 0 0.1823 0.7556 -0.0175 H 0 0 0 0 0 0 -0.4120 2.2451 -0.6758 H 0 0 0 0 0 0 -2.3884 3.3726 0.3223 H 0 0 0 0 0 0 -3.2682 2.6395 1.6278 H 0 0 0 0 0 0 -4.4535 2.3056 -0.5118 H 0 0 0 0 0 0 -4.0316 0.7816 0.2344 H 0 0 0 0 0 0 -1.2649 3.4331 3.2104 H 0 0 0 0 0 0 -2.2652 4.1747 5.3480 H 0 0 0 0 0 0 -3.6081 0.1521 6.1267 H 0 0 0 0 0 0 -2.6159 -0.5992 3.9867 H 0 0 0 0 0 0 -4.0901 3.6543 7.0756 H 0 0 0 0 0 0 -4.3760 1.9786 7.5375 H 0 0 0 0 0 0 -5.0258 3.1300 9.4523 H 0 0 0 0 0 0 -5.8725 4.2398 11.4907 H 0 0 0 0 0 0 -4.2905 5.3075 13.0869 H 0 0 0 0 0 0 -1.8432 5.2587 12.6318 H 0 0 0 0 0 0 -0.9811 4.1495 10.5803 H 0 0 0 0 0 0 -2.8923 1.2341 -1.4952 N 0 3 0 0 0 0 -2.6165 2.0808 -1.9741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03863903 > 69.8226 > 8.08619e-05 > 1 > ZINC03863903-2379 $$$$ ZINC03863908 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.2878 2.3195 -2.0376 C 0 0 0 0 0 0 0.2729 1.1711 -1.9154 C 0 0 0 0 0 0 -2.0448 0.7508 -1.1267 C 0 0 0 0 0 0 -2.8840 1.4965 -2.1773 C 0 0 0 0 0 0 -0.2264 1.1500 0.5109 C 0 0 0 0 0 0 -0.9768 1.9802 1.5349 C 0 0 0 0 0 0 -0.7342 3.3669 1.6244 C 0 0 0 0 0 0 -1.4516 4.1533 2.5444 C 0 0 0 0 0 0 -2.4229 3.5638 3.3876 C 0 0 0 0 0 0 -2.6365 2.1713 3.3193 C 0 0 0 0 0 0 -1.9226 1.3830 2.3957 C 0 0 0 0 0 0 -3.1737 4.3071 4.3350 N 0 0 0 0 0 0 -3.5156 5.6042 4.3087 C 0 0 0 0 0 0 -3.2170 6.3896 3.4100 O 0 0 0 0 0 0 -4.3262 6.0480 5.4590 C 0 0 0 0 0 0 -4.8416 7.2869 5.7624 C 0 0 0 0 0 0 -5.5486 7.1470 6.9994 C 0 0 0 0 0 0 -6.2926 7.9800 7.8655 C 0 0 0 0 0 0 -6.8665 7.4630 9.0486 C 0 0 0 0 0 0 -6.7080 6.1027 9.3893 C 0 0 0 0 0 0 -5.9713 5.2507 8.5432 C 0 0 0 0 0 0 -5.4107 5.7874 7.3737 C 0 0 0 0 0 0 -4.6630 5.1237 6.4240 O 0 0 0 0 0 0 0.7983 3.2684 -2.2621 H 0 0 0 0 0 0 1.8844 2.4544 -1.1351 H 0 0 0 0 0 0 1.9883 2.1228 -2.8512 H 0 0 0 0 0 0 0.7844 0.2246 -1.7291 H 0 0 0 0 0 0 -0.2111 1.0588 -2.8863 H 0 0 0 0 0 0 -1.8794 -0.2848 -1.4300 H 0 0 0 0 0 0 -2.6415 0.7036 -0.2147 H 0 0 0 0 0 0 -3.8484 1.0037 -2.3128 H 0 0 0 0 0 0 -3.0923 2.5229 -1.8712 H 0 0 0 0 0 0 -2.4068 1.5279 -3.1569 H 0 0 0 0 0 0 -0.2939 0.0855 0.7445 H 0 0 0 0 0 0 0.8294 1.4112 0.5938 H 0 0 0 0 0 0 0.0042 3.8490 0.9992 H 0 0 0 0 0 0 -1.2381 5.2122 2.5974 H 0 0 0 0 0 0 -3.3601 1.6992 3.9699 H 0 0 0 0 0 0 -2.1131 0.3192 2.3620 H 0 0 0 0 0 0 -3.5771 3.8133 5.1186 H 0 0 0 0 0 0 -4.7280 8.1858 5.1751 H 0 0 0 0 0 0 -6.4222 9.0233 7.6187 H 0 0 0 0 0 0 -7.4325 8.1155 9.7005 H 0 0 0 0 0 0 -7.1512 5.7178 10.2981 H 0 0 0 0 0 0 -5.8373 4.2081 8.7854 H 0 0 0 0 0 0 -0.7431 1.4231 -0.8568 N 0 3 0 0 0 0 -0.9414 2.4146 -0.8653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 46 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 46 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863908 > 34.2139 > 6.67465e-05 > 1 > ZINC03863908-2380 $$$$ ZINC03863909 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.8378 7.8676 -0.5727 C 0 0 0 0 0 0 -8.2109 7.1479 0.6368 C 0 0 0 0 0 0 -10.3514 6.6776 1.8720 C 0 0 0 0 0 0 -10.1094 7.7248 2.9724 C 0 0 0 0 0 0 -9.3479 4.9184 0.4533 C 0 0 0 0 0 0 -8.0705 4.1400 0.1953 C 0 0 0 0 0 0 -7.5550 3.2687 1.1791 C 0 0 0 0 0 0 -6.3514 2.5734 0.9491 C 0 0 0 0 0 0 -5.6432 2.7501 -0.2578 C 0 0 0 0 0 0 -6.1805 3.5979 -1.2545 C 0 0 0 0 0 0 -7.3861 4.2871 -1.0295 C 0 0 0 0 0 0 -4.4322 2.0321 -0.4368 N 0 0 0 0 0 0 -3.3564 2.3942 -1.1562 C 0 0 0 0 0 0 -3.2566 3.4619 -1.7592 O 0 0 0 0 0 0 -2.2379 1.3884 -1.1307 C 0 0 0 0 0 0 -2.5451 0.0463 -1.4591 C 0 0 0 0 0 0 -1.5489 -0.9450 -1.4648 C 0 0 0 0 0 0 -0.2253 -0.6062 -1.1426 C 0 0 0 0 0 0 0.1069 0.7232 -0.8168 C 0 0 0 0 0 0 -0.8915 1.7374 -0.8090 C 0 0 0 0 0 0 -0.4994 3.0571 -0.4627 C 0 0 0 0 0 0 0.8389 3.3575 -0.1452 C 0 0 0 0 0 0 1.8131 2.3451 -0.1628 C 0 0 0 0 0 0 1.4460 1.0302 -0.4975 C 0 0 0 0 0 0 -9.1025 7.1813 -1.3769 H 0 0 0 0 0 0 -9.7269 8.4382 -0.3034 H 0 0 0 0 0 0 -8.1266 8.5805 -0.9933 H 0 0 0 0 0 0 -7.9103 7.8902 1.3766 H 0 0 0 0 0 0 -7.2728 6.6834 0.3305 H 0 0 0 0 0 0 -10.9934 7.0909 1.0925 H 0 0 0 0 0 0 -10.9178 5.8588 2.3196 H 0 0 0 0 0 0 -9.4512 7.3495 3.7571 H 0 0 0 0 0 0 -9.6830 8.6492 2.5813 H 0 0 0 0 0 0 -11.0524 7.9980 3.4493 H 0 0 0 0 0 0 -9.8317 5.1807 -0.4887 H 0 0 0 0 0 0 -10.0391 4.2473 0.9667 H 0 0 0 0 0 0 -8.0715 3.1165 2.1165 H 0 0 0 0 0 0 -5.9669 1.9121 1.7136 H 0 0 0 0 0 0 -5.6764 3.7272 -2.2029 H 0 0 0 0 0 0 -7.7682 4.9305 -1.8099 H 0 0 0 0 0 0 -4.3104 1.1850 0.0960 H 0 0 0 0 0 0 -3.5534 -0.2314 -1.7317 H 0 0 0 0 0 0 -1.7956 -1.9646 -1.7250 H 0 0 0 0 0 0 0.5369 -1.3723 -1.1519 H 0 0 0 0 0 0 -1.2083 3.8702 -0.4373 H 0 0 0 0 0 0 1.1189 4.3696 0.1089 H 0 0 0 0 0 0 2.8409 2.5760 0.0782 H 0 0 0 0 0 0 2.2010 0.2573 -0.5088 H 0 0 0 0 0 0 -9.0968 6.1303 1.2819 N 0 3 0 0 0 0 -8.5591 5.7784 2.0627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03863909 > 51.4489 > 0.000118275 > 1 > ZINC03863909-2381 $$$$ ZINC03863910 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 7.8676 4.4422 1.1908 C 0 0 0 0 0 0 6.6310 5.3548 1.2337 C 0 0 0 0 0 0 4.1777 5.2281 1.5949 C 0 0 0 0 0 0 4.0901 4.8980 3.0941 C 0 0 0 0 0 0 5.1733 4.3668 -0.5079 C 0 0 0 0 0 0 4.3369 3.1196 -0.7264 C 0 0 0 0 0 0 2.9668 3.2258 -1.0445 C 0 0 0 0 0 0 2.1857 2.0673 -1.2096 C 0 0 0 0 0 0 2.7643 0.7849 -1.0602 C 0 0 0 0 0 0 4.1431 0.6824 -0.7805 C 0 0 0 0 0 0 4.9250 1.8416 -0.6081 C 0 0 0 0 0 0 2.0212 -0.4141 -1.2208 N 0 0 0 0 0 0 0.7133 -0.6123 -0.9841 C 0 0 0 0 0 0 -0.0319 0.2253 -0.4787 O 0 0 0 0 0 0 0.2227 -2.0027 -1.2719 C 0 0 0 0 0 0 0.7166 -2.7400 -2.3702 C 0 0 0 0 0 0 0.2289 -4.0352 -2.6283 C 0 0 0 0 0 0 -0.7666 -4.6210 -1.8129 C 0 0 0 0 0 0 -1.2702 -3.8758 -0.7086 C 0 0 0 0 0 0 -0.7778 -2.5753 -0.4588 C 0 0 0 0 0 0 -2.3230 -4.4347 0.2370 C 0 0 0 0 0 0 -1.2368 -5.9838 -2.1453 N 0 3 0 0 0 0 -0.4118 -6.7674 -2.6044 O 0 0 0 0 0 0 -2.4196 -6.2608 -1.9799 O 0 5 0 0 0 0 8.7653 5.0067 1.4494 H 0 0 0 0 0 0 7.7897 3.6233 1.9076 H 0 0 0 0 0 0 8.0409 4.0109 0.2046 H 0 0 0 0 0 0 6.7453 6.1897 0.5392 H 0 0 0 0 0 0 6.5900 5.8020 2.2275 H 0 0 0 0 0 0 4.1745 6.3085 1.4376 H 0 0 0 0 0 0 3.2626 4.8567 1.1327 H 0 0 0 0 0 0 3.1797 5.3207 3.5228 H 0 0 0 0 0 0 4.0520 3.8215 3.2677 H 0 0 0 0 0 0 4.9243 5.3025 3.6675 H 0 0 0 0 0 0 6.1262 4.2118 -1.0155 H 0 0 0 0 0 0 4.7141 5.2325 -0.9897 H 0 0 0 0 0 0 2.4931 4.1901 -1.1662 H 0 0 0 0 0 0 1.1382 2.1779 -1.4562 H 0 0 0 0 0 0 4.6082 -0.2891 -0.6838 H 0 0 0 0 0 0 5.9781 1.7306 -0.3903 H 0 0 0 0 0 0 2.5319 -1.2422 -1.4825 H 0 0 0 0 0 0 1.4570 -2.3191 -3.0352 H 0 0 0 0 0 0 0.6118 -4.5892 -3.4741 H 0 0 0 0 0 0 -1.1683 -2.0033 0.3725 H 0 0 0 0 0 0 -3.2981 -4.4604 -0.2509 H 0 0 0 0 0 0 -2.0674 -5.4468 0.5527 H 0 0 0 0 0 0 -2.4178 -3.8259 1.1366 H 0 0 0 0 0 0 5.3709 4.6159 0.9454 N 0 3 0 0 0 0 5.4636 3.6972 1.3566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 48 49 1 0 0 0 M CHG 3 22 1 24 -1 48 1 M END > ZINC03863910 > 60.2233 > 9.71912e-05 > 1 > ZINC03863910-2382 $$$$ ZINC03863911 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -1.1497 1.5155 -0.1332 C 0 0 0 0 0 0 -2.0548 0.6760 0.7887 C 0 0 0 0 0 0 -0.3090 -0.9858 1.5131 C 0 0 0 0 0 0 -0.8719 -2.1490 0.6789 C 0 0 0 0 0 0 -0.8388 0.9458 2.9647 C 0 0 0 0 0 0 -1.9788 1.6724 3.6548 C 0 0 0 0 0 0 -2.2555 3.0238 3.3549 C 0 0 0 0 0 0 -3.3375 3.6800 3.9739 C 0 0 0 0 0 0 -4.1618 2.9922 4.8888 C 0 0 0 0 0 0 -3.8610 1.6477 5.2108 C 0 0 0 0 0 0 -2.7777 0.9922 4.5973 C 0 0 0 0 0 0 -5.2422 3.6981 5.4803 N 0 0 0 0 0 0 -6.4113 3.2012 5.9185 C 0 0 0 0 0 0 -6.7428 2.0213 5.8160 O 0 0 0 0 0 0 -7.3436 4.2298 6.5015 C 0 0 0 0 0 0 -6.8272 5.1283 7.4639 C 0 0 0 0 0 0 -7.6519 6.0899 8.0686 C 0 0 0 0 0 0 -9.0132 6.1468 7.7322 C 0 0 0 0 0 0 -9.5673 5.2525 6.7916 C 0 0 0 0 0 0 -8.7255 4.2979 6.1458 C 0 0 0 0 0 0 -9.3039 3.3783 5.0663 C 0 0 0 0 0 0 -11.0157 5.3506 6.5203 N 0 3 0 0 0 0 -11.4831 6.4720 6.3527 O 0 0 0 0 0 0 -11.6790 4.3191 6.5056 O 0 5 0 0 0 0 -1.7452 1.9774 -0.9225 H 0 0 0 0 0 0 -0.6510 2.3269 0.3967 H 0 0 0 0 0 0 -0.3890 0.9133 -0.6305 H 0 0 0 0 0 0 -2.5728 -0.0760 0.1928 H 0 0 0 0 0 0 -2.8549 1.3081 1.1764 H 0 0 0 0 0 0 0.5059 -0.4967 0.9770 H 0 0 0 0 0 0 0.1413 -1.4149 2.4102 H 0 0 0 0 0 0 -1.2081 -1.8297 -0.3081 H 0 0 0 0 0 0 -0.1013 -2.9040 0.5132 H 0 0 0 0 0 0 -1.7039 -2.6463 1.1795 H 0 0 0 0 0 0 -0.2935 0.3953 3.7337 H 0 0 0 0 0 0 -0.1272 1.6579 2.5444 H 0 0 0 0 0 0 -1.6472 3.5723 2.6490 H 0 0 0 0 0 0 -3.5386 4.7140 3.7290 H 0 0 0 0 0 0 -4.4542 1.1053 5.9347 H 0 0 0 0 0 0 -2.5755 -0.0344 4.8691 H 0 0 0 0 0 0 -5.1733 4.7030 5.5174 H 0 0 0 0 0 0 -5.7900 5.0741 7.7643 H 0 0 0 0 0 0 -7.2485 6.7709 8.8051 H 0 0 0 0 0 0 -9.6524 6.8752 8.2118 H 0 0 0 0 0 0 -9.6555 2.4484 5.5152 H 0 0 0 0 0 0 -10.1388 3.8382 4.5382 H 0 0 0 0 0 0 -8.5757 3.1305 4.2951 H 0 0 0 0 0 0 -1.3404 0.0100 1.9207 N 0 3 0 0 0 0 -2.0555 -0.5207 2.4005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 48 49 1 0 0 0 M CHG 3 22 1 24 -1 48 1 M END > ZINC03863911 > 64.5632 > 6.49557e-05 > 1 > ZINC03863911-2383 $$$$ ZINC03863912 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 9.5858 1.2091 1.5764 C 0 0 0 0 0 0 9.2971 2.6939 1.3008 C 0 0 0 0 0 0 7.4391 4.3348 1.4434 C 0 0 0 0 0 0 7.2689 4.4968 2.9630 C 0 0 0 0 0 0 7.4239 2.5856 -0.3162 C 0 0 0 0 0 0 5.9522 2.2160 -0.3354 C 0 0 0 0 0 0 4.9903 3.1409 -0.7925 C 0 0 0 0 0 0 3.6229 2.8115 -0.7674 C 0 0 0 0 0 0 3.1977 1.5510 -0.2860 C 0 0 0 0 0 0 4.1653 0.6126 0.1296 C 0 0 0 0 0 0 5.5345 0.9438 0.1120 C 0 0 0 0 0 0 1.8301 1.1738 -0.2366 N 0 0 0 0 0 0 0.7660 1.9710 -0.0423 C 0 0 0 0 0 0 0.8387 3.1724 0.2086 O 0 0 0 0 0 0 -0.5589 1.2672 -0.0327 C 0 0 0 0 0 0 -0.8291 0.1999 -0.9165 C 0 0 0 0 0 0 -2.0849 -0.4342 -0.8953 C 0 0 0 0 0 0 -3.0937 -0.0097 -0.0032 C 0 0 0 0 0 0 -2.8441 1.0842 0.8738 C 0 0 0 0 0 0 -1.5742 1.7043 0.8437 C 0 0 0 0 0 0 -3.8548 1.5972 1.8240 N 0 3 0 0 0 0 -3.4547 1.9870 2.9164 O 0 0 0 0 0 0 -5.0298 1.6348 1.4757 O 0 5 0 0 0 0 -4.4191 -0.7568 -0.0118 C 0 0 0 0 0 0 10.6458 1.0619 1.7912 H 0 0 0 0 0 0 9.0322 0.8447 2.4431 H 0 0 0 0 0 0 9.3448 0.5671 0.7288 H 0 0 0 0 0 0 9.8899 3.0503 0.4559 H 0 0 0 0 0 0 9.6463 3.2600 2.1651 H 0 0 0 0 0 0 8.1534 5.0639 1.0560 H 0 0 0 0 0 0 6.4809 4.5847 0.9870 H 0 0 0 0 0 0 6.9195 5.5033 3.2003 H 0 0 0 0 0 0 6.5278 3.8021 3.3614 H 0 0 0 0 0 0 8.1986 4.3495 3.5127 H 0 0 0 0 0 0 7.9805 1.7231 -0.6849 H 0 0 0 0 0 0 7.6304 3.3977 -1.0164 H 0 0 0 0 0 0 5.2808 4.1137 -1.1646 H 0 0 0 0 0 0 2.9058 3.5393 -1.1230 H 0 0 0 0 0 0 3.8611 -0.3641 0.4806 H 0 0 0 0 0 0 6.2522 0.2063 0.4436 H 0 0 0 0 0 0 1.6196 0.1892 -0.2727 H 0 0 0 0 0 0 -0.0866 -0.1341 -1.6272 H 0 0 0 0 0 0 -2.2739 -1.2527 -1.5761 H 0 0 0 0 0 0 -1.3811 2.5375 1.5062 H 0 0 0 0 0 0 -5.1955 -0.1499 -0.4793 H 0 0 0 0 0 0 -4.3487 -1.6926 -0.5670 H 0 0 0 0 0 0 -4.7364 -1.0017 1.0024 H 0 0 0 0 0 0 7.8512 2.9551 1.0601 N 0 3 0 0 0 0 7.3316 2.3372 1.6685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 3 21 1 23 -1 48 1 M END > ZINC03863912 > 55.6252 > 7.27441e-05 > 1 > ZINC03863912-2384 $$$$ ZINC03863913 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.3465 1.1927 -3.5934 C 0 0 0 0 0 0 -0.6580 -0.0122 -2.6906 C 0 0 0 0 0 0 -1.9467 -0.5823 -0.6463 C 0 0 0 0 0 0 -3.3986 -0.4712 -1.1402 C 0 0 0 0 0 0 0.1329 0.7596 -0.4741 C 0 0 0 0 0 0 -0.2616 1.7686 0.5881 C 0 0 0 0 0 0 -0.3953 3.1347 0.2561 C 0 0 0 0 0 0 -0.7899 4.0677 1.2356 C 0 0 0 0 0 0 -1.0705 3.6444 2.5514 C 0 0 0 0 0 0 -0.9037 2.2808 2.8879 C 0 0 0 0 0 0 -0.5009 1.3500 1.9136 C 0 0 0 0 0 0 -1.4633 4.6149 3.5090 N 0 0 0 0 0 0 -2.3004 4.4363 4.5446 C 0 0 0 0 0 0 -2.9215 3.3987 4.7643 O 0 0 0 0 0 0 -2.4530 5.6230 5.4477 C 0 0 0 0 0 0 -2.7828 6.8832 4.8946 C 0 0 0 0 0 0 -2.9971 7.9965 5.7294 C 0 0 0 0 0 0 -2.8930 7.8581 7.1250 C 0 0 0 0 0 0 -2.5660 6.6081 7.6837 C 0 0 0 0 0 0 -2.3337 5.4852 6.8581 C 0 0 0 0 0 0 -1.9430 4.2105 7.4888 N 0 3 0 0 0 0 -2.6159 3.8172 8.4345 O 0 0 0 0 0 0 -0.9288 3.6523 7.0787 O 0 5 0 0 0 0 -1.1990 1.8691 -3.6716 H 0 0 0 0 0 0 0.5107 1.7703 -3.2467 H 0 0 0 0 0 0 -0.1120 0.8582 -4.6056 H 0 0 0 0 0 0 0.1917 -0.6972 -2.6572 H 0 0 0 0 0 0 -1.4683 -0.5709 -3.1602 H 0 0 0 0 0 0 -1.5701 -1.5979 -0.7829 H 0 0 0 0 0 0 -1.9627 -0.4127 0.4306 H 0 0 0 0 0 0 -3.5065 -0.7075 -2.1989 H 0 0 0 0 0 0 -4.0385 -1.1679 -0.5958 H 0 0 0 0 0 0 -3.8048 0.5278 -0.9743 H 0 0 0 0 0 0 0.5742 -0.1303 -0.0204 H 0 0 0 0 0 0 0.9228 1.2121 -1.0751 H 0 0 0 0 0 0 -0.1923 3.4868 -0.7457 H 0 0 0 0 0 0 -0.8883 5.1104 0.9663 H 0 0 0 0 0 0 -1.0765 1.9361 3.8993 H 0 0 0 0 0 0 -0.3809 0.3160 2.2059 H 0 0 0 0 0 0 -1.0910 5.5455 3.4042 H 0 0 0 0 0 0 -2.9039 6.9991 3.8270 H 0 0 0 0 0 0 -3.2580 8.9552 5.3023 H 0 0 0 0 0 0 -3.0662 8.7093 7.7689 H 0 0 0 0 0 0 -2.4817 6.5047 8.7566 H 0 0 0 0 0 0 -1.0419 0.3971 -1.3115 N 0 3 0 0 0 0 -1.5768 1.2511 -1.3918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 45 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 45 46 1 0 0 0 M CHG 3 21 1 23 -1 45 1 M END > ZINC03863913 > 39.3328 > 0.00011557 > 1 > ZINC03863913-2385 $$$$ ZINC03863914 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.6949 3.4679 -1.7566 C 0 0 0 0 0 0 -1.7688 2.3898 -1.5156 C 0 0 0 0 0 0 -0.4320 0.4310 -2.3585 C 0 0 0 0 0 0 -1.2252 0.2769 -3.6673 C 0 0 0 0 0 0 -0.5411 0.8872 0.0684 C 0 0 0 0 0 0 -1.4930 1.1120 1.2295 C 0 0 0 0 0 0 -1.4458 2.3112 1.9740 C 0 0 0 0 0 0 -2.3049 2.4969 3.0752 C 0 0 0 0 0 0 -3.2058 1.4803 3.4524 C 0 0 0 0 0 0 -3.2851 0.3015 2.6771 C 0 0 0 0 0 0 -2.4235 0.1109 1.5811 C 0 0 0 0 0 0 -4.0505 1.6920 4.5763 N 0 0 0 0 0 0 -4.1870 0.9053 5.6827 C 0 0 0 0 0 0 -3.2668 -0.4671 5.9786 S 0 0 0 0 0 0 -5.1560 1.4558 6.4668 N 0 0 0 0 0 0 -5.6749 1.0906 7.6583 C 0 0 0 0 0 0 -5.3626 0.1162 8.3392 O 0 0 0 0 0 0 -6.7306 2.0082 8.1316 C 0 0 0 0 0 0 -7.4867 1.9834 9.2716 C 0 0 0 0 0 0 -8.3503 3.1130 9.2147 C 0 0 0 0 0 0 -8.0610 3.7500 8.0418 C 0 0 0 0 0 0 -7.0762 3.0914 7.3677 O 0 0 0 0 0 0 -1.1680 4.4356 -1.9313 H 0 0 0 0 0 0 -0.0310 3.5951 -0.9015 H 0 0 0 0 0 0 -0.0840 3.2581 -2.6350 H 0 0 0 0 0 0 -2.4370 2.3520 -2.3765 H 0 0 0 0 0 0 -2.4100 2.7027 -0.6904 H 0 0 0 0 0 0 0.4755 1.0111 -2.5332 H 0 0 0 0 0 0 -0.0951 -0.5640 -2.0612 H 0 0 0 0 0 0 -0.6345 -0.2676 -4.4061 H 0 0 0 0 0 0 -2.1498 -0.2835 -3.5217 H 0 0 0 0 0 0 -1.4746 1.2376 -4.1190 H 0 0 0 0 0 0 -0.1342 -0.1199 0.1778 H 0 0 0 0 0 0 0.3132 1.5623 0.1369 H 0 0 0 0 0 0 -0.7377 3.0904 1.7284 H 0 0 0 0 0 0 -2.2412 3.4090 3.6525 H 0 0 0 0 0 0 -3.9825 -0.4797 2.9494 H 0 0 0 0 0 0 -2.4750 -0.8241 1.0413 H 0 0 0 0 0 0 -4.5135 2.5862 4.5915 H 0 0 0 0 0 0 -5.6104 2.2882 6.1333 H 0 0 0 0 0 0 -7.4170 1.2347 10.0488 H 0 0 0 0 0 0 -9.0897 3.4197 9.9416 H 0 0 0 0 0 0 -8.4445 4.6397 7.5615 H 0 0 0 0 0 0 -1.2268 1.0233 -1.2453 N 0 3 0 0 0 0 -2.0416 0.4320 -1.1500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 44 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 44 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03863914 > 48.5226 > 5.80762e-05 > 1 > ZINC03863914-2386 $$$$ ZINC03863916 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 0.4330 3.6076 -0.7281 C 0 0 0 0 0 0 -0.8407 2.7408 -0.7307 C 0 0 0 0 0 0 0.1775 0.6816 -1.7554 C 0 0 0 0 0 0 -0.5086 0.8526 -3.1214 C 0 0 0 0 0 0 -0.0681 0.8295 0.7005 C 0 0 0 0 0 0 -1.0657 1.0855 1.8162 C 0 0 0 0 0 0 -0.9348 2.2271 2.6342 C 0 0 0 0 0 0 -1.8778 2.4860 3.6452 C 0 0 0 0 0 0 -2.9647 1.6052 3.8552 C 0 0 0 0 0 0 -3.0695 0.4430 3.0626 C 0 0 0 0 0 0 -2.1308 0.1868 2.0433 C 0 0 0 0 0 0 -3.9349 1.8216 4.8690 N 0 0 0 0 0 0 -4.3878 3.0019 5.3293 C 0 0 0 0 0 0 -4.0372 4.0937 4.8864 O 0 0 0 0 0 0 -5.3950 2.8986 6.4369 C 0 0 0 0 0 0 -6.5044 2.0295 6.3098 C 0 0 0 0 0 0 -7.4674 1.9475 7.3358 C 0 0 0 0 0 0 -7.3320 2.7365 8.4959 C 0 0 0 0 0 0 -6.2320 3.6069 8.6256 C 0 0 0 0 0 0 -5.2683 3.6917 7.6026 C 0 0 0 0 0 0 -4.2109 4.5209 7.7697 F 0 0 0 0 0 0 -8.3235 2.6540 9.5554 C 0 0 0 0 0 0 -9.1122 2.5865 10.3974 N 0 0 0 0 0 0 1.0163 3.4919 0.1853 H 0 0 0 0 0 0 1.0827 3.3966 -1.5777 H 0 0 0 0 0 0 0.1666 4.6638 -0.7954 H 0 0 0 0 0 0 -1.4106 2.9479 -1.6369 H 0 0 0 0 0 0 -1.4979 3.0672 0.0763 H 0 0 0 0 0 0 1.1881 1.0920 -1.7869 H 0 0 0 0 0 0 0.2977 -0.3895 -1.5824 H 0 0 0 0 0 0 -1.5310 0.4722 -3.1166 H 0 0 0 0 0 0 -0.5321 1.8927 -3.4486 H 0 0 0 0 0 0 0.0347 0.3000 -3.8899 H 0 0 0 0 0 0 0.1356 -0.2429 0.6867 H 0 0 0 0 0 0 0.8852 1.3105 0.9245 H 0 0 0 0 0 0 -0.1170 2.9213 2.4991 H 0 0 0 0 0 0 -1.7517 3.3673 4.2602 H 0 0 0 0 0 0 -3.8799 -0.2547 3.2234 H 0 0 0 0 0 0 -2.2404 -0.7097 1.4492 H 0 0 0 0 0 0 -4.3654 1.0061 5.2745 H 0 0 0 0 0 0 -6.6372 1.4364 5.4165 H 0 0 0 0 0 0 -8.3163 1.2851 7.2291 H 0 0 0 0 0 0 -6.1187 4.2153 9.5120 H 0 0 0 0 0 0 -0.5919 1.2702 -0.6223 N 0 3 0 0 0 0 -1.5100 0.8490 -0.6686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 44 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 44 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 22 23 3 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03863916 > 47.8125 > 5.82327e-05 > 1 > ZINC03863916-2387 $$$$ ZINC03863918 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.4625 -2.4438 5.2993 C 0 0 0 0 0 0 7.1194 -2.5545 4.8957 C 0 0 0 0 0 0 6.6247 -1.7689 3.8283 C 0 0 0 0 0 0 7.4845 -0.8439 3.2001 C 0 0 0 0 0 0 8.8317 -0.7370 3.5982 C 0 0 0 0 0 0 9.3304 -1.5477 4.6409 C 0 0 0 0 0 0 10.7904 -1.4629 5.0459 C 0 0 0 0 0 0 11.4551 -3.7145 4.2129 C 0 0 0 0 0 0 12.2851 -4.4600 3.1525 C 0 0 0 0 0 0 13.7716 -4.0924 3.2481 C 0 0 0 0 0 0 13.9448 -2.5699 3.1721 C 0 0 0 0 0 0 13.0883 -1.8611 4.2362 C 0 0 0 0 0 0 5.2791 -1.8450 3.3830 N 0 0 0 0 0 0 4.4631 -2.9123 3.4085 C 0 0 0 0 0 0 4.8121 -4.0403 3.7525 O 0 0 0 0 0 0 3.0873 -2.6655 2.8642 C 0 0 0 0 0 0 2.4151 -1.4325 3.1027 C 0 0 0 0 0 0 1.1132 -1.2069 2.5985 C 0 0 0 0 0 0 0.5062 -2.2389 1.8670 C 0 0 0 0 0 0 1.1445 -3.4407 1.6457 C 0 0 0 0 0 0 2.4354 -3.6913 2.1354 C 0 0 0 0 0 0 0.3374 -4.2578 0.9238 O 0 0 0 0 0 0 -0.8454 -3.5323 0.7026 C 0 0 0 0 0 0 -0.7220 -2.2628 1.2919 O 0 0 0 0 0 0 8.8100 -3.0613 6.1160 H 0 0 0 0 0 0 6.4749 -3.2493 5.4174 H 0 0 0 0 0 0 7.1185 -0.2196 2.3964 H 0 0 0 0 0 0 9.4677 -0.0237 3.0929 H 0 0 0 0 0 0 11.0769 -0.4094 5.0371 H 0 0 0 0 0 0 10.9228 -1.8087 6.0731 H 0 0 0 0 0 0 11.7279 -4.0613 5.2116 H 0 0 0 0 0 0 10.4047 -3.9714 4.0696 H 0 0 0 0 0 0 11.9108 -4.2293 2.1534 H 0 0 0 0 0 0 12.1632 -5.5380 3.2758 H 0 0 0 0 0 0 14.3322 -4.5769 2.4463 H 0 0 0 0 0 0 14.1900 -4.4701 4.1831 H 0 0 0 0 0 0 13.6757 -2.2170 2.1748 H 0 0 0 0 0 0 14.9970 -2.3120 3.3081 H 0 0 0 0 0 0 13.2016 -0.7814 4.1223 H 0 0 0 0 0 0 13.4541 -2.1105 5.2345 H 0 0 0 0 0 0 4.8953 -1.0334 2.9257 H 0 0 0 0 0 0 2.8825 -0.6545 3.6886 H 0 0 0 0 0 0 0.5918 -0.2773 2.7747 H 0 0 0 0 0 0 2.9140 -4.6441 1.9583 H 0 0 0 0 0 0 -1.6882 -4.0623 1.1486 H 0 0 0 0 0 0 -1.0153 -3.4248 -0.3695 H 0 0 0 0 0 0 11.6536 -2.2396 4.1189 N 0 3 0 0 0 0 11.3572 -1.9755 3.1897 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03863918 > 52.8217 > 0.000107713 > 1 > ZINC03863918-2388 $$$$ ZINC03863966 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.1531 6.5025 4.8562 C 0 0 0 0 0 0 -8.4006 6.2392 6.3078 C 0 0 0 0 0 0 -9.5875 6.1908 6.9804 C 0 0 0 0 0 0 -9.3080 5.9281 8.3456 C 0 0 0 0 0 0 -7.9545 5.8201 8.4869 C 0 0 0 0 0 0 -7.3855 6.0023 7.2299 N 0 0 0 0 0 0 -5.9682 5.9387 6.9257 C 0 0 0 0 0 0 -5.5744 4.4993 6.5425 C 0 0 0 0 0 0 -3.7129 2.8971 6.3625 C 0 0 0 0 0 0 -2.2022 2.7193 6.1405 C 0 0 0 0 0 0 -1.8003 3.3404 4.8722 N 0 0 0 0 0 0 -2.1433 4.7682 4.8014 C 0 0 0 0 0 0 -3.6487 4.9886 5.0473 C 0 0 0 0 0 0 -1.1469 2.6307 3.9155 C 0 0 0 0 0 0 -0.7176 1.4987 4.1234 O 0 0 0 0 0 0 -0.9481 3.2509 2.5608 C 0 0 0 0 0 0 0.3704 3.4088 2.0812 C 0 0 0 0 0 0 0.6097 3.9658 0.8124 C 0 0 0 0 0 0 -0.4735 4.3567 0.0074 C 0 0 0 0 0 0 -1.7928 4.1775 0.4632 C 0 0 0 0 0 0 -2.0492 3.6100 1.7376 C 0 0 0 0 0 0 -3.3292 3.4001 2.2126 O 0 0 0 0 0 0 -4.3777 3.3125 1.2544 C 0 0 0 0 0 0 -7.1570 5.5650 9.7264 C 0 0 0 0 0 0 -7.6081 5.6843 4.3875 H 0 0 0 0 0 0 -9.0973 6.6140 4.3213 H 0 0 0 0 0 0 -7.5913 7.4261 4.7153 H 0 0 0 0 0 0 -10.5645 6.3382 6.5405 H 0 0 0 0 0 0 -10.0314 5.8371 9.1445 H 0 0 0 0 0 0 -5.4059 6.2850 7.7933 H 0 0 0 0 0 0 -5.7581 6.6478 6.1257 H 0 0 0 0 0 0 -6.1415 4.1697 5.6701 H 0 0 0 0 0 0 -5.8795 3.8423 7.3592 H 0 0 0 0 0 0 -4.2598 2.3273 5.6076 H 0 0 0 0 0 0 -3.9855 2.4732 7.3309 H 0 0 0 0 0 0 -1.9673 1.6531 6.1828 H 0 0 0 0 0 0 -1.6323 3.1741 6.9522 H 0 0 0 0 0 0 -1.5602 5.2903 5.5618 H 0 0 0 0 0 0 -1.8552 5.2395 3.8614 H 0 0 0 0 0 0 -4.2222 4.6052 4.2024 H 0 0 0 0 0 0 -3.8406 6.0612 5.0853 H 0 0 0 0 0 0 1.2078 3.0952 2.6897 H 0 0 0 0 0 0 1.6228 4.0853 0.4535 H 0 0 0 0 0 0 -0.2916 4.7822 -0.9696 H 0 0 0 0 0 0 -2.5934 4.4819 -0.1940 H 0 0 0 0 0 0 -5.2790 2.9360 1.7379 H 0 0 0 0 0 0 -4.1284 2.6236 0.4453 H 0 0 0 0 0 0 -4.6156 4.2900 0.8335 H 0 0 0 0 0 0 -6.5198 6.4168 9.9651 H 0 0 0 0 0 0 -7.8172 5.4064 10.5803 H 0 0 0 0 0 0 -6.5346 4.6769 9.6268 H 0 0 0 0 0 0 -4.1174 4.3273 6.2971 N 0 3 0 0 0 0 -3.6395 4.7794 7.0646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03863966 > 63.3874 > 8.75176e-05 > 1 > ZINC03863966-2389 $$$$ ZINC03863976 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.9756 2.9049 -6.6732 C 0 0 0 0 0 0 -0.8982 3.3490 -5.2017 C 0 0 0 0 0 0 0.1676 2.5511 -4.4335 C 0 0 0 0 0 0 -0.6878 4.8572 -5.0525 C 0 0 0 0 0 0 -1.4600 5.7379 -4.3979 C 0 0 0 0 0 0 -0.8773 6.9812 -4.4384 N 0 0 0 0 0 0 0.3024 6.8660 -5.1786 N 0 0 0 0 0 0 0.4582 5.5874 -5.5883 C 0 0 0 0 0 0 1.3663 5.1514 -6.2905 O 0 0 0 0 0 0 1.2946 7.8882 -5.2288 C 0 0 0 0 0 0 1.9562 8.1879 -6.4412 C 0 0 0 0 0 0 2.9207 9.2130 -6.4898 C 0 0 0 0 0 0 3.2297 9.9467 -5.3288 C 0 0 0 0 0 0 2.5761 9.6532 -4.1169 C 0 0 0 0 0 0 1.6116 8.6280 -4.0663 C 0 0 0 0 0 0 -1.5857 8.2389 -4.6715 C 0 0 0 0 0 0 -2.7230 5.4874 -3.5863 C 0 0 0 0 0 0 -4.1264 4.8360 -5.5424 C 0 0 0 0 0 0 -5.1776 5.9169 -3.5359 C 0 0 2 0 0 0 -4.8799 6.4381 -2.6240 H 0 0 0 0 0 0 -5.8108 4.5802 -3.1014 C 0 0 0 0 0 0 -6.1946 6.8469 -4.2302 C 0 0 0 0 0 0 -5.5414 8.1382 -4.6906 C 0 0 0 0 0 0 -5.2264 9.1444 -3.7523 C 0 0 0 0 0 0 -4.5900 10.3278 -4.1731 C 0 0 0 0 0 0 -4.2676 10.5106 -5.5312 C 0 0 0 0 0 0 -4.5895 9.5136 -6.4714 C 0 0 0 0 0 0 -5.2278 8.3301 -6.0542 C 0 0 0 0 0 0 -1.2253 1.8458 -6.7502 H 0 0 0 0 0 0 -1.7287 3.4601 -7.2310 H 0 0 0 0 0 0 -0.0217 3.0436 -7.1850 H 0 0 0 0 0 0 -1.8553 3.0957 -4.7510 H 0 0 0 0 0 0 0.1993 2.8337 -3.3807 H 0 0 0 0 0 0 -0.0311 1.4794 -4.4787 H 0 0 0 0 0 0 1.1647 2.7123 -4.8475 H 0 0 0 0 0 0 1.7351 7.6283 -7.3392 H 0 0 0 0 0 0 3.4291 9.4324 -7.4181 H 0 0 0 0 0 0 3.9745 10.7295 -5.3669 H 0 0 0 0 0 0 2.8218 10.2118 -3.2249 H 0 0 0 0 0 0 1.1260 8.4060 -3.1276 H 0 0 0 0 0 0 -0.9872 9.1005 -4.3740 H 0 0 0 0 0 0 -1.8346 8.3573 -5.7272 H 0 0 0 0 0 0 -2.5066 8.2863 -4.0932 H 0 0 0 0 0 0 -2.6848 6.1572 -2.7254 H 0 0 0 0 0 0 -2.7234 4.4760 -3.1777 H 0 0 0 0 0 0 -5.0487 5.0432 -6.0851 H 0 0 0 0 0 0 -3.3137 4.9598 -6.2579 H 0 0 0 0 0 0 -4.1467 3.7895 -5.2346 H 0 0 0 0 0 0 -5.0935 3.9361 -2.5913 H 0 0 0 0 0 0 -6.6315 4.7539 -2.4033 H 0 0 0 0 0 0 -6.2265 4.0224 -3.9414 H 0 0 0 0 0 0 -7.0057 7.0936 -3.5420 H 0 0 0 0 0 0 -6.6729 6.3539 -5.0778 H 0 0 0 0 0 0 -5.4804 9.0284 -2.7072 H 0 0 0 0 0 0 -4.3613 11.1061 -3.4574 H 0 0 0 0 0 0 -3.7926 11.4270 -5.8553 H 0 0 0 0 0 0 -4.3627 9.6707 -7.5175 H 0 0 0 0 0 0 -5.4888 7.5886 -6.7969 H 0 0 0 0 0 0 -3.9553 5.7473 -4.3792 N 0 3 1 0 0 0 -3.8162 6.6705 -4.7739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 59 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 59 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03863976 > 19_R_59_22_21_20 > 59_R_19_17_18_60 > 80.125 > 9.34613e-05 > 1 > 19_R_59_22_21_20 > 59_R_19_17_18_60 > 19_R_59_22_21_20 > 59_R_19_17_18_60 > ZINC03863976-2390 $$$$ ZINC03863978 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.8273 3.6516 -8.8180 C 0 0 0 0 0 0 1.7965 3.2799 -7.9136 O 0 0 0 0 0 0 1.1444 2.0827 -8.1273 C 0 0 0 0 0 0 1.5388 1.1307 -9.0983 C 0 0 0 0 0 0 0.8216 -0.0705 -9.2472 C 0 0 0 0 0 0 -0.2914 -0.3407 -8.4301 C 0 0 0 0 0 0 -0.7021 0.5970 -7.4524 C 0 0 0 0 0 0 0.0217 1.8016 -7.3146 C 0 0 0 0 0 0 -0.3962 2.7157 -6.3821 O 0 0 0 0 0 0 0.4146 2.7727 -5.2227 C 0 0 0 0 0 0 -0.5098 2.4929 -4.0291 C 0 0 2 0 0 0 -1.4250 3.0717 -4.1631 H 0 0 0 0 0 0 0.1636 2.8332 -2.6808 C 0 0 0 0 0 0 -0.7433 1.1335 -1.0620 C 0 0 0 0 0 0 -1.1357 1.0478 0.4199 C 0 0 0 0 0 0 -2.3016 1.9627 0.7633 C 0 0 0 0 0 0 -2.9717 1.7968 1.9927 C 0 0 0 0 0 0 -4.0285 2.6570 2.3442 C 0 0 0 0 0 0 -4.4183 3.6887 1.4705 C 0 0 0 0 0 0 -3.7537 3.8609 0.2418 C 0 0 0 0 0 0 -2.6943 3.0017 -0.1194 C 0 0 0 0 0 0 -2.0050 3.1895 -1.4638 C 0 0 0 0 0 0 -0.8151 1.1168 -4.0416 O 0 0 0 0 0 0 -1.7640 0.4006 -6.5922 O 0 0 0 0 0 0 -2.6240 -0.7038 -6.8412 C 0 0 0 0 0 0 3.6749 2.9676 -8.7596 H 0 0 0 0 0 0 2.4635 3.6898 -9.8460 H 0 0 0 0 0 0 3.1902 4.6468 -8.5613 H 0 0 0 0 0 0 2.3886 1.2967 -9.7430 H 0 0 0 0 0 0 1.1292 -0.7906 -9.9923 H 0 0 0 0 0 0 -0.8087 -1.2774 -8.5725 H 0 0 0 0 0 0 0.8271 3.7805 -5.1607 H 0 0 0 0 0 0 1.2622 2.0828 -5.2428 H 0 0 0 0 0 0 0.4148 3.8953 -2.6784 H 0 0 0 0 0 0 1.1160 2.3066 -2.5958 H 0 0 0 0 0 0 -1.4921 0.6126 -1.6612 H 0 0 0 0 0 0 0.2044 0.6174 -1.2236 H 0 0 0 0 0 0 -1.3929 0.0182 0.6761 H 0 0 0 0 0 0 -0.2904 1.3209 1.0537 H 0 0 0 0 0 0 -2.6804 1.0127 2.6785 H 0 0 0 0 0 0 -4.5418 2.5265 3.2871 H 0 0 0 0 0 0 -5.2326 4.3456 1.7447 H 0 0 0 0 0 0 -4.0748 4.6539 -0.4197 H 0 0 0 0 0 0 -1.9172 4.2558 -1.6792 H 0 0 0 0 0 0 -2.6438 2.7500 -2.2320 H 0 0 0 0 0 0 -1.0928 0.8950 -4.9338 H 0 0 0 0 0 0 -3.0326 -0.6738 -7.8525 H 0 0 0 0 0 0 -2.1084 -1.6528 -6.6883 H 0 0 0 0 0 0 -3.4638 -0.6712 -6.1471 H 0 0 0 0 0 0 -0.6631 2.5590 -1.4699 N 0 3 2 0 0 0 -0.1714 3.0048 -0.7095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 50 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03863978 > 11_S_23_10_13_12 > 50_R_13_22_14_51 > 37.3295 > 9.89545e-05 > 1 > 11_S_23_10_13_12 > 50_R_13_22_14_51 > 11_S_23_10_13_12 > 50_R_13_22_14_51 > ZINC03863978-2391 $$$$ ZINC03863996 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.8681 -0.3781 -0.2084 C 0 0 0 0 0 0 4.6814 0.7871 -0.9742 C 0 0 0 0 0 0 3.4415 1.4560 -0.9458 C 0 0 0 0 0 0 2.3709 0.9739 -0.1571 C 0 0 0 0 0 0 2.5753 -0.2004 0.6031 C 0 0 0 0 0 0 3.8137 -0.8719 0.5813 C 0 0 0 0 0 0 1.0688 1.6692 -0.1383 C 0 0 0 0 0 0 -0.1551 0.9736 -0.1023 C 0 0 0 0 0 0 -1.3602 1.6999 -0.0813 C 0 0 0 0 0 0 -1.3082 3.1048 -0.0883 C 0 0 0 0 0 0 -0.0351 3.7093 -0.1204 C 0 0 0 0 0 0 1.1231 3.0200 -0.1480 N 0 0 0 0 0 0 0.1955 5.4690 -0.1150 S 0 0 0 0 0 0 1.9742 5.7540 0.0652 C 0 0 0 0 0 0 2.2811 7.2572 0.1462 C 0 0 0 0 0 0 4.3871 7.1921 1.4705 C 0 0 0 0 0 0 5.9095 7.4109 1.4122 C 0 0 0 0 0 0 6.2485 8.8525 1.0113 C 0 0 0 0 0 0 5.5447 9.2151 -0.3029 C 0 0 0 0 0 0 4.0297 8.9614 -0.2091 C 0 0 0 0 0 0 -2.5431 3.8737 -0.0591 C 0 0 0 0 0 0 -3.5246 4.4839 -0.0352 N 0 0 0 0 0 0 5.8162 -0.8973 -0.2306 H 0 0 0 0 0 0 5.4873 1.1607 -1.5895 H 0 0 0 0 0 0 3.3022 2.3425 -1.5464 H 0 0 0 0 0 0 1.7771 -0.5918 1.2172 H 0 0 0 0 0 0 3.9537 -1.7689 1.1681 H 0 0 0 0 0 0 -0.1740 -0.1072 -0.1047 H 0 0 0 0 0 0 -2.3082 1.1806 -0.0588 H 0 0 0 0 0 0 2.3027 5.2265 0.9610 H 0 0 0 0 0 0 2.4805 5.2970 -0.7865 H 0 0 0 0 0 0 1.8374 7.7323 -0.7309 H 0 0 0 0 0 0 1.7881 7.7009 1.0136 H 0 0 0 0 0 0 3.9574 7.7886 2.2780 H 0 0 0 0 0 0 4.1977 6.1481 1.7215 H 0 0 0 0 0 0 6.3629 6.7141 0.7047 H 0 0 0 0 0 0 6.3551 7.1848 2.3829 H 0 0 0 0 0 0 7.3287 8.9717 0.9069 H 0 0 0 0 0 0 5.9414 9.5411 1.8009 H 0 0 0 0 0 0 5.9735 8.6373 -1.1237 H 0 0 0 0 0 0 5.7322 10.2634 -0.5437 H 0 0 0 0 0 0 3.5728 9.1890 -1.1742 H 0 0 0 0 0 0 3.5818 9.6435 0.5167 H 0 0 0 0 0 0 3.7385 7.5528 0.1774 N 0 3 0 0 0 0 4.1632 6.9760 -0.5359 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 3 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03863996 > 12.2174 > 0.000131773 > 1 > ZINC03863996-2392 $$$$ ZINC03864010 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.7715 9.2051 -1.1425 C 0 0 0 0 0 0 4.8136 8.8854 -2.6387 C 0 0 0 0 0 0 3.4759 7.7516 -3.1059 S 0 0 0 0 0 0 3.5814 7.5983 -4.8710 C 0 0 0 0 0 0 4.8197 7.2410 -5.4438 C 0 0 0 0 0 0 4.9567 7.1419 -6.8410 C 0 0 0 0 0 0 3.8567 7.4088 -7.6760 C 0 0 0 0 0 0 2.6158 7.7602 -7.1116 C 0 0 0 0 0 0 2.4591 7.8366 -5.7102 C 0 0 0 0 0 0 1.1155 8.2189 -5.1583 C 0 0 0 0 0 0 0.7025 9.3633 -5.3256 O 0 0 0 0 0 0 0.4124 7.2864 -4.4648 N 0 0 0 0 0 0 -0.7702 7.6550 -3.6790 C 0 0 0 0 0 0 -0.5774 7.2246 -2.2168 C 0 0 0 0 0 0 0.8271 5.3254 -2.9757 C 0 0 0 0 0 0 0.7064 5.8454 -4.4239 C 0 0 0 0 0 0 -0.1550 5.3351 -0.6930 C 0 0 0 0 0 0 -0.2542 3.8268 -0.5720 C 0 0 0 0 0 0 0.9139 3.0456 -0.4304 C 0 0 0 0 0 0 0.8186 1.6438 -0.3399 C 0 0 0 0 0 0 -0.4415 1.0184 -0.3858 C 0 0 0 0 0 0 -1.6086 1.7941 -0.5171 C 0 0 0 0 0 0 -1.5174 3.1963 -0.6086 C 0 0 0 0 0 0 3.8291 9.6783 -0.8659 H 0 0 0 0 0 0 4.8880 8.3029 -0.5416 H 0 0 0 0 0 0 5.5762 9.8892 -0.8707 H 0 0 0 0 0 0 5.7756 8.4421 -2.8970 H 0 0 0 0 0 0 4.7186 9.8033 -3.2210 H 0 0 0 0 0 0 5.6767 7.0461 -4.8159 H 0 0 0 0 0 0 5.9108 6.8753 -7.2739 H 0 0 0 0 0 0 3.9672 7.3512 -8.7504 H 0 0 0 0 0 0 1.7791 7.9766 -7.7618 H 0 0 0 0 0 0 -1.6494 7.1782 -4.1151 H 0 0 0 0 0 0 -0.9769 8.7275 -3.7039 H 0 0 0 0 0 0 -1.4720 7.4780 -1.6450 H 0 0 0 0 0 0 0.2473 7.7899 -1.7764 H 0 0 0 0 0 0 1.7682 5.6548 -2.5374 H 0 0 0 0 0 0 0.8748 4.2356 -3.0017 H 0 0 0 0 0 0 -0.1074 5.3280 -4.9346 H 0 0 0 0 0 0 1.6038 5.5703 -4.9794 H 0 0 0 0 0 0 -0.9459 5.7724 -0.0803 H 0 0 0 0 0 0 0.7894 5.6909 -0.2756 H 0 0 0 0 0 0 1.8913 3.5061 -0.3847 H 0 0 0 0 0 0 1.7112 1.0432 -0.2273 H 0 0 0 0 0 0 -0.5134 -0.0582 -0.3095 H 0 0 0 0 0 0 -2.5745 1.3076 -0.5386 H 0 0 0 0 0 0 -2.4288 3.7714 -0.6951 H 0 0 0 0 0 0 -0.2980 5.7694 -2.1058 N 0 3 0 0 0 0 -1.1200 5.2926 -2.4491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 48 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03864010 > 58.3813 > 7.13807e-05 > 1 > ZINC03864010-2393 $$$$ ZINC03864012 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.9319 2.8682 -5.0869 C 0 0 0 0 0 0 2.8477 3.7040 -5.4044 C 0 0 0 0 0 0 2.2336 4.4726 -4.3981 C 0 0 0 0 0 0 2.6863 4.4207 -3.0544 C 0 0 0 0 0 0 3.7888 3.5769 -2.7555 C 0 0 0 0 0 0 4.4023 2.8077 -3.7634 C 0 0 0 0 0 0 1.9736 5.2863 -1.9837 C 0 0 0 0 0 0 2.6333 5.1349 -0.5714 C 0 0 0 0 0 0 1.9590 5.8378 0.4669 O 0 0 0 0 0 0 2.0708 6.7927 -2.3517 C 0 0 0 0 0 0 3.1809 7.2811 -3.0890 C 0 0 0 0 0 0 3.3108 8.6500 -3.3910 C 0 0 0 0 0 0 2.3416 9.5657 -2.9472 C 0 0 0 0 0 0 1.2470 9.1096 -2.1930 C 0 0 0 0 0 0 1.1183 7.7404 -1.8915 C 0 0 0 0 0 0 0.5152 4.7339 -1.9220 C 0 0 0 0 0 0 -0.4527 5.2926 -2.4433 O 0 0 0 0 0 0 0.4198 3.5676 -1.2528 O 0 0 0 0 0 0 -0.8515 3.0051 -0.9920 C 0 0 2 0 0 0 -1.4655 3.0479 -1.8941 H 0 0 0 0 0 0 -1.5565 3.7615 0.1794 C 0 0 0 0 0 0 -0.4315 2.3408 1.8140 C 0 0 0 0 0 0 0.2150 1.4693 0.7039 C 0 0 0 0 0 0 -0.6518 1.5243 -0.5797 C 0 0 0 0 0 0 -2.0391 0.9417 -0.2222 C 0 0 0 0 0 0 -2.6465 1.7239 0.9755 C 0 0 0 0 0 0 4.4087 2.2822 -5.8602 H 0 0 0 0 0 0 2.4916 3.7628 -6.4234 H 0 0 0 0 0 0 1.4106 5.1208 -4.6691 H 0 0 0 0 0 0 4.2021 3.4984 -1.7623 H 0 0 0 0 0 0 5.2440 2.1732 -3.5238 H 0 0 0 0 0 0 2.6783 4.0896 -0.2643 H 0 0 0 0 0 0 3.6654 5.4884 -0.6024 H 0 0 0 0 0 0 2.1039 6.7666 0.3202 H 0 0 0 0 0 0 3.9556 6.6130 -3.4381 H 0 0 0 0 0 0 4.1586 8.9986 -3.9640 H 0 0 0 0 0 0 2.4410 10.6163 -3.1813 H 0 0 0 0 0 0 0.5045 9.8140 -1.8456 H 0 0 0 0 0 0 0.2693 7.4335 -1.2989 H 0 0 0 0 0 0 -2.5219 4.1423 -0.1580 H 0 0 0 0 0 0 -0.9833 4.6368 0.4920 H 0 0 0 0 0 0 -0.5553 1.7605 2.7304 H 0 0 0 0 0 0 0.2226 3.1783 2.0679 H 0 0 0 0 0 0 0.3147 0.4370 1.0438 H 0 0 0 0 0 0 1.2314 1.8123 0.5012 H 0 0 0 0 0 0 -0.1885 0.9571 -1.3891 H 0 0 0 0 0 0 -2.7034 0.9989 -1.0867 H 0 0 0 0 0 0 -1.9565 -0.1189 0.0223 H 0 0 0 0 0 0 -3.6400 2.0991 0.7218 H 0 0 0 0 0 0 -2.7809 1.0619 1.8336 H 0 0 0 0 0 0 -1.7511 2.8566 1.3485 N 0 3 0 0 0 0 -2.1764 3.3838 2.1010 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03864012 > 19_S_18_21_24_20 > 115.174 > 0.000120866 > 1 > 19_S_18_21_24_20 > 19_S_18_21_24_20 > ZINC03864012-2394 $$$$ ZINC03864017 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.2738 2.8373 -0.7853 C 0 0 0 0 0 0 -0.6306 1.9012 0.0452 C 0 0 0 0 0 0 -2.0563 2.5005 0.0180 C 0 0 0 0 0 0 -1.6270 -0.4243 0.1388 C 0 0 0 0 0 0 -1.8636 -1.6375 -0.7557 C 0 0 0 0 0 0 -2.1194 -1.4526 -2.1352 C 0 0 0 0 0 0 -2.3581 -2.5631 -2.9658 C 0 0 0 0 0 0 -2.3361 -3.8609 -2.4238 C 0 0 0 0 0 0 -2.0727 -4.0568 -1.0504 C 0 0 0 0 0 0 -1.8343 -2.9447 -0.2135 C 0 0 0 0 0 0 -1.5639 -3.1094 1.1239 O 0 0 0 0 0 0 -1.5841 -4.3718 1.6660 C 0 0 0 0 0 0 -1.8334 -5.5192 0.9952 C 0 0 0 0 0 0 -2.0512 -5.4246 -0.4704 C 0 0 0 0 0 0 -2.2063 -6.4166 -1.1822 O 0 0 0 0 0 0 -1.7651 -6.8155 1.7095 C 0 0 0 0 0 0 -2.7451 -7.8104 1.4878 C 0 0 0 0 0 0 -2.6926 -9.0304 2.1894 C 0 0 0 0 0 0 -1.6654 -9.2641 3.1227 C 0 0 0 0 0 0 -0.6899 -8.2765 3.3554 C 0 0 0 0 0 0 -0.7400 -7.0555 2.6549 C 0 0 0 0 0 0 -2.1054 -0.1944 -2.6714 O 0 0 0 0 0 0 0.7798 -0.2009 -0.3988 C 0 0 0 0 0 0 1.5444 -0.0393 -1.7263 C 0 0 0 0 0 0 1.6382 0.1249 0.8416 C 0 0 0 0 0 0 0.0594 2.7679 -1.8528 H 0 0 0 0 0 0 0.1290 3.8804 -0.4990 H 0 0 0 0 0 0 1.3348 2.6489 -0.6366 H 0 0 0 0 0 0 -0.2988 1.9435 1.0838 H 0 0 0 0 0 0 -2.6998 2.0959 0.7994 H 0 0 0 0 0 0 -2.0354 3.5762 0.2017 H 0 0 0 0 0 0 -2.5444 2.3526 -0.9469 H 0 0 0 0 0 0 -1.3705 -0.7042 1.1609 H 0 0 0 0 0 0 -2.6027 0.0518 0.1884 H 0 0 0 0 0 0 -2.5537 -2.4421 -4.0226 H 0 0 0 0 0 0 -2.5209 -4.7118 -3.0670 H 0 0 0 0 0 0 -1.3845 -4.3437 2.7277 H 0 0 0 0 0 0 -3.5431 -7.6501 0.7765 H 0 0 0 0 0 0 -3.4412 -9.7890 2.0100 H 0 0 0 0 0 0 -1.6257 -10.2020 3.6587 H 0 0 0 0 0 0 0.0990 -8.4594 4.0711 H 0 0 0 0 0 0 0.0236 -6.3156 2.8440 H 0 0 0 0 0 0 -2.4551 -0.1779 -3.5578 H 0 0 0 0 0 0 0.6209 -1.2781 -0.3355 H 0 0 0 0 0 0 1.8867 0.9752 -1.9179 H 0 0 0 0 0 0 2.4342 -0.6712 -1.7331 H 0 0 0 0 0 0 0.9345 -0.3489 -2.5763 H 0 0 0 0 0 0 1.0961 -0.0679 1.7682 H 0 0 0 0 0 0 2.5290 -0.5052 0.8634 H 0 0 0 0 0 0 1.9900 1.1552 0.8667 H 0 0 0 0 0 0 -0.5694 0.4684 -0.4229 N 0 3 0 0 0 0 -0.8581 0.4828 -1.3996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 51 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 51 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03864017 > 51.7747 > 8.21064e-05 > 1 > ZINC03864017-2395 $$$$ ZINC03864021 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.1503 2.4272 3.5877 C 0 0 0 0 0 0 4.2751 2.7193 2.1061 C 0 0 0 0 0 0 3.2601 2.5873 1.2239 C 0 0 0 0 0 0 3.5004 2.8658 -0.2229 C 0 0 0 0 0 0 2.6886 2.6305 -1.1164 O 0 0 0 0 0 0 4.8402 3.4196 -0.5445 C 0 0 0 0 0 0 5.1590 3.8223 -1.8600 C 0 0 0 0 0 0 6.4319 4.3445 -2.1549 C 0 0 0 0 0 0 7.3925 4.4735 -1.1341 C 0 0 0 0 0 0 7.0781 4.0850 0.1887 C 0 0 0 0 0 0 5.8032 3.5472 0.4807 C 0 0 0 0 0 0 5.5409 3.1375 1.7673 O 0 0 0 0 0 0 8.0986 4.2419 1.3081 C 0 0 0 0 0 0 9.6630 2.4873 0.5200 C 0 0 0 0 0 0 9.4849 2.9992 2.9191 C 0 0 0 0 0 0 8.6357 4.9520 -1.4293 O 0 0 0 0 0 0 2.0446 2.1483 1.7091 O 0 0 0 0 0 0 0.8685 2.4648 1.0764 C 0 0 0 0 0 0 0.3284 3.7621 1.1945 C 0 0 0 0 0 0 -0.8880 4.0821 0.5610 C 0 0 0 0 0 0 -1.5745 3.1036 -0.1867 C 0 0 0 0 0 0 -2.7925 3.4190 -0.8236 C 0 0 0 0 0 0 -3.4758 2.4367 -1.5668 C 0 0 0 0 0 0 -2.9444 1.1370 -1.6756 C 0 0 0 0 0 0 -1.7284 0.8160 -1.0412 C 0 0 0 0 0 0 -1.0398 1.7955 -0.2958 C 0 0 0 0 0 0 0.1773 1.4801 0.3421 C 0 0 0 0 0 0 3.9174 1.3737 3.7472 H 0 0 0 0 0 0 5.0708 2.6621 4.1215 H 0 0 0 0 0 0 3.3440 3.0199 4.0221 H 0 0 0 0 0 0 4.4247 3.7281 -2.6499 H 0 0 0 0 0 0 6.6548 4.6376 -3.1718 H 0 0 0 0 0 0 8.8306 5.0152 1.0688 H 0 0 0 0 0 0 7.5704 4.6058 2.1912 H 0 0 0 0 0 0 10.4465 3.2152 0.3017 H 0 0 0 0 0 0 10.1426 1.5429 0.7814 H 0 0 0 0 0 0 9.1016 2.3149 -0.3992 H 0 0 0 0 0 0 8.8001 3.2608 3.7277 H 0 0 0 0 0 0 9.9155 2.0261 3.1609 H 0 0 0 0 0 0 10.2930 3.7330 2.9091 H 0 0 0 0 0 0 8.7066 5.3060 -2.3085 H 0 0 0 0 0 0 0.8437 4.5138 1.7729 H 0 0 0 0 0 0 -1.2938 5.0789 0.6536 H 0 0 0 0 0 0 -3.2093 4.4126 -0.7457 H 0 0 0 0 0 0 -4.4091 2.6806 -2.0537 H 0 0 0 0 0 0 -3.4706 0.3852 -2.2461 H 0 0 0 0 0 0 -1.3293 -0.1837 -1.1310 H 0 0 0 0 0 0 0.5899 0.4856 0.2626 H 0 0 0 0 0 0 8.7801 2.9596 1.6161 N 0 3 0 0 0 0 8.0386 2.2778 1.7088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 49 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 49 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03864021 > 37.1616 > 6.78912e-05 > 1 > ZINC03864021-2396 $$$$ ZINC03864024 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.2336 2.5461 1.4422 C 0 0 0 0 0 0 3.8365 1.6690 0.2486 C 0 0 0 0 0 0 2.4125 1.1453 0.3640 C 0 0 0 0 0 0 2.2013 -0.1567 0.8601 C 0 0 0 0 0 0 0.8955 -0.6779 0.9858 C 0 0 0 0 0 0 0.6772 -2.0548 1.5043 C 0 0 0 0 0 0 1.6203 -2.7208 1.9286 O 0 0 0 0 0 0 -0.7431 -2.5192 1.4868 C 0 0 0 0 0 0 -1.7094 -1.6525 1.1249 C 0 0 0 0 0 0 -1.5035 -0.3493 0.7416 O 0 0 0 0 0 0 -0.2136 0.1118 0.6073 C 0 0 0 0 0 0 -0.0090 1.4154 0.1002 C 0 0 0 0 0 0 1.3022 1.9340 -0.0099 C 0 0 0 0 0 0 1.4855 3.2121 -0.4524 O 0 0 0 0 0 0 -1.2097 2.2503 -0.3241 C 0 0 0 0 0 0 -1.0370 3.9294 1.4935 C 0 0 0 0 0 0 -3.2237 3.4007 0.5005 C 0 0 0 0 0 0 -1.1436 -3.7923 1.8429 O 0 0 0 0 0 0 -0.2520 -4.8255 1.9832 C 0 0 0 0 0 0 0.1866 -5.2077 3.2678 C 0 0 0 0 0 0 1.0933 -6.2761 3.4143 C 0 0 0 0 0 0 1.5542 -6.9698 2.2795 C 0 0 0 0 0 0 1.1049 -6.6004 0.9976 C 0 0 0 0 0 0 0.1986 -5.5321 0.8484 C 0 0 0 0 0 0 2.4249 -7.9952 2.4209 F 0 0 0 0 0 0 3.5896 3.4205 1.5352 H 0 0 0 0 0 0 4.1732 1.9861 2.3763 H 0 0 0 0 0 0 5.2603 2.8997 1.3391 H 0 0 0 0 0 0 4.5249 0.8250 0.1776 H 0 0 0 0 0 0 3.9557 2.2188 -0.6856 H 0 0 0 0 0 0 3.0492 -0.7642 1.1496 H 0 0 0 0 0 0 -2.7555 -1.9217 1.0984 H 0 0 0 0 0 0 2.4038 3.4281 -0.5624 H 0 0 0 0 0 0 -0.9267 3.0007 -1.0642 H 0 0 0 0 0 0 -1.9111 1.5895 -0.8364 H 0 0 0 0 0 0 -0.7766 4.7268 0.7952 H 0 0 0 0 0 0 -1.5593 4.3785 2.3396 H 0 0 0 0 0 0 -0.1086 3.5080 1.8813 H 0 0 0 0 0 0 -3.8546 2.6042 0.1021 H 0 0 0 0 0 0 -3.7243 3.7997 1.3844 H 0 0 0 0 0 0 -3.1711 4.1959 -0.2455 H 0 0 0 0 0 0 -0.1641 -4.6780 4.1407 H 0 0 0 0 0 0 1.4392 -6.5676 4.3949 H 0 0 0 0 0 0 1.4584 -7.1418 0.1326 H 0 0 0 0 0 0 -0.1464 -5.2560 -0.1367 H 0 0 0 0 0 0 -1.8733 2.8923 0.8383 N 0 3 0 0 0 0 -2.0019 2.1516 1.5149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 46 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 46 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03864024 > 24.682 > 5.89062e-05 > 1 > ZINC03864024-2397 $$$$ ZINC03864056 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.8324 2.5274 -2.4448 C 0 0 0 0 0 0 -0.3093 1.9475 -1.1283 C 0 0 0 0 0 0 -0.8360 0.6415 -0.9649 O 0 0 0 0 0 0 -0.4290 -0.1380 0.0423 C 0 0 0 0 0 0 0.3581 0.2401 0.9133 O 0 0 0 0 0 0 -1.0234 -1.4663 0.0328 C 0 0 0 0 0 0 -1.3358 -2.3560 1.1351 C 0 0 0 0 0 0 -1.8450 -3.5373 0.5313 C 0 0 0 0 0 0 -2.2316 -4.6770 1.2482 C 0 0 0 0 0 0 -2.1130 -4.6715 2.6458 C 0 0 0 0 0 0 -1.6365 -3.5175 3.2975 C 0 0 0 0 0 0 -1.2715 -2.3572 2.5645 C 0 0 0 0 0 0 -0.8610 -1.1030 3.3345 C 0 0 0 0 0 0 1.3507 -2.0610 4.0068 C 0 0 0 0 0 0 2.8701 -1.8257 3.9541 C 0 0 0 0 0 0 3.2566 -0.5102 4.6424 C 0 0 0 0 0 0 2.4613 0.6626 4.0449 C 0 0 1 0 0 0 2.7421 0.7658 2.9944 H 0 0 0 0 0 0 0.9486 0.3704 4.1158 C 0 0 0 0 0 0 2.8137 1.9852 4.7404 C 0 0 0 0 0 0 -1.5146 -3.5301 4.6553 O 0 0 0 0 0 0 -1.8896 -3.3878 -0.8307 O 0 0 0 0 0 0 -1.3833 -2.1523 -1.1166 C 0 0 0 0 0 0 -1.2876 -1.8368 -2.5399 C 0 0 0 0 0 0 -2.4252 -1.9504 -3.3671 C 0 0 0 0 0 0 -2.3466 -1.6476 -4.7406 C 0 0 0 0 0 0 -1.1235 -1.2338 -5.3011 C 0 0 0 0 0 0 0.0204 -1.1288 -4.4878 C 0 0 0 0 0 0 -0.0620 -1.4329 -3.1148 C 0 0 0 0 0 0 -1.9211 2.5871 -2.4440 H 0 0 0 0 0 0 -0.4431 3.5320 -2.6114 H 0 0 0 0 0 0 -0.5339 1.9089 -3.2922 H 0 0 0 0 0 0 -0.6089 2.5766 -0.2892 H 0 0 0 0 0 0 0.7811 1.9125 -1.1440 H 0 0 0 0 0 0 -2.6056 -5.5440 0.7218 H 0 0 0 0 0 0 -2.3974 -5.5563 3.2005 H 0 0 0 0 0 0 -1.3207 -0.2425 2.8476 H 0 0 0 0 0 0 -1.2913 -1.1115 4.3369 H 0 0 0 0 0 0 1.0281 -2.2284 5.0362 H 0 0 0 0 0 0 1.1276 -2.9764 3.4580 H 0 0 0 0 0 0 3.2089 -1.8113 2.9166 H 0 0 0 0 0 0 3.3914 -2.6585 4.4296 H 0 0 0 0 0 0 4.3288 -0.3367 4.5323 H 0 0 0 0 0 0 3.0687 -0.5859 5.7152 H 0 0 0 0 0 0 0.4029 1.1908 3.6457 H 0 0 0 0 0 0 0.6191 0.3285 5.1559 H 0 0 0 0 0 0 2.5653 1.9628 5.8025 H 0 0 0 0 0 0 3.8803 2.2007 4.6588 H 0 0 0 0 0 0 2.2811 2.8256 4.2932 H 0 0 0 0 0 0 -1.8960 -4.2945 5.0717 H 0 0 0 0 0 0 -3.3670 -2.2710 -2.9452 H 0 0 0 0 0 0 -3.2242 -1.7358 -5.3653 H 0 0 0 0 0 0 -1.0622 -1.0041 -6.3557 H 0 0 0 0 0 0 0.9613 -0.8197 -4.9203 H 0 0 0 0 0 0 0.8234 -1.3556 -2.5019 H 0 0 0 0 0 0 0.6087 -0.9050 3.4322 N 0 3 2 0 0 0 0.9162 -0.7808 2.4732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 56 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03864056 > 17_S_19_16_20_18 > 56_R_13_19_14_57 > 9.48096 > 6.97735e-05 > 1 > 17_S_19_16_20_18 > 56_R_13_19_14_57 > 17_S_19_16_20_18 > 56_R_13_19_14_57 > ZINC03864056-2398 $$$$ ZINC03864057 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.5035 -1.4833 2.7597 C 0 0 0 0 0 0 -0.6774 -0.5478 2.4881 C 0 0 0 0 0 0 -0.5276 0.6168 3.2825 O 0 0 0 0 0 0 -1.4951 1.5383 3.3335 C 0 0 0 0 0 0 -2.5246 1.4754 2.6580 O 0 0 0 0 0 0 -1.2087 2.6397 4.2391 C 0 0 0 0 0 0 -1.6193 4.0297 4.1763 C 0 0 0 0 0 0 -1.0919 4.6285 5.3527 C 0 0 0 0 0 0 -1.2906 5.9696 5.7043 C 0 0 0 0 0 0 -2.0539 6.7860 4.8574 C 0 0 0 0 0 0 -2.5805 6.2504 3.6663 C 0 0 0 0 0 0 -2.3575 4.8939 3.3062 C 0 0 0 0 0 0 -2.8682 4.4043 1.9495 C 0 0 0 0 0 0 -5.2613 4.2808 2.7282 C 0 0 0 0 0 0 -6.1353 5.2177 1.8721 C 0 0 0 0 0 0 -7.3277 4.4909 1.2275 C 0 0 0 0 0 0 -6.9464 3.5100 0.1100 C 0 0 0 0 0 0 -5.8810 2.4718 0.5047 C 0 0 0 0 0 0 -4.4728 3.0844 0.6410 C 0 0 0 0 0 0 -3.3273 7.0556 2.8585 O 0 0 0 0 0 0 -0.3793 3.7050 6.0729 O 0 0 0 0 0 0 -0.4680 2.5182 5.4043 C 0 0 0 0 0 0 0.1826 1.3872 6.0616 C 0 0 0 0 0 0 -0.5302 0.2002 6.3421 C 0 0 0 0 0 0 0.1061 -0.8861 6.9742 C 0 0 0 0 0 0 1.4621 -0.7913 7.3390 C 0 0 0 0 0 0 2.1779 0.3916 7.0755 C 0 0 0 0 0 0 1.5384 1.4757 6.4428 C 0 0 0 0 0 0 1.4504 -1.0062 2.5057 H 0 0 0 0 0 0 0.5457 -1.7667 3.8121 H 0 0 0 0 0 0 0.4216 -2.3972 2.1710 H 0 0 0 0 0 0 -1.6144 -1.0504 2.7329 H 0 0 0 0 0 0 -0.7128 -0.2756 1.4325 H 0 0 0 0 0 0 -0.8634 6.3564 6.6188 H 0 0 0 0 0 0 -2.2187 7.8196 5.1328 H 0 0 0 0 0 0 -2.0835 3.7950 1.4997 H 0 0 0 0 0 0 -2.9839 5.2446 1.2638 H 0 0 0 0 0 0 -5.8855 3.4996 3.1640 H 0 0 0 0 0 0 -4.8942 4.8270 3.5954 H 0 0 0 0 0 0 -5.5458 5.7606 1.1318 H 0 0 0 0 0 0 -6.5436 5.9863 2.5307 H 0 0 0 0 0 0 -8.0131 5.2336 0.8145 H 0 0 0 0 0 0 -7.9009 3.9679 1.9951 H 0 0 0 0 0 0 -7.8501 2.9856 -0.2068 H 0 0 0 0 0 0 -6.6155 4.0660 -0.7691 H 0 0 0 0 0 0 -6.1739 1.9091 1.3923 H 0 0 0 0 0 0 -5.8435 1.7347 -0.2997 H 0 0 0 0 0 0 -3.7343 2.3156 0.4073 H 0 0 0 0 0 0 -4.3407 3.8563 -0.1196 H 0 0 0 0 0 0 -3.3294 7.9703 3.1155 H 0 0 0 0 0 0 -1.5726 0.1190 6.0730 H 0 0 0 0 0 0 -0.4456 -1.7912 7.1848 H 0 0 0 0 0 0 1.9519 -1.6222 7.8272 H 0 0 0 0 0 0 3.2173 0.4687 7.3617 H 0 0 0 0 0 0 2.0939 2.3818 6.2473 H 0 0 0 0 0 0 -4.1400 3.6287 1.9888 N 0 3 0 0 0 0 -3.8939 2.8075 2.5337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 56 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03864057 > 18.1819 > 6.70532e-05 > 1 > ZINC03864057-2399 $$$$ ZINC03864066 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.3317 -5.4175 1.1088 C 0 0 0 0 0 0 2.3711 -4.5609 3.1973 C 0 0 0 0 0 0 3.1767 -2.9762 1.4932 C 0 0 0 0 0 0 2.9262 -2.4637 0.0529 C 0 0 0 0 0 0 3.6058 -1.1738 -0.1845 N 0 0 0 0 0 0 2.7630 -0.0304 -0.3624 C 0 0 0 0 0 0 1.7256 -0.0712 -1.3246 C 0 0 0 0 0 0 0.8388 1.0137 -1.4683 C 0 0 0 0 0 0 0.9748 2.1500 -0.6493 C 0 0 0 0 0 0 2.0058 2.2056 0.3066 C 0 0 0 0 0 0 2.8937 1.1223 0.4476 C 0 0 0 0 0 0 4.2241 1.2500 1.5791 S 0 0 0 0 0 0 5.5004 1.1538 0.3602 C 0 0 0 0 0 0 5.7030 0.0619 -0.4088 C 0 0 0 0 0 0 4.9694 -1.1944 -0.3003 C 0 0 0 0 0 0 5.5676 -2.2724 -0.3031 O 0 0 0 0 0 0 6.3852 2.3347 0.3418 C 0 0 0 0 0 0 7.7829 2.1699 0.2344 C 0 0 0 0 0 0 8.6326 3.2930 0.1934 C 0 0 0 0 0 0 8.0945 4.6022 0.2514 C 0 0 0 0 0 0 6.6983 4.7584 0.3483 C 0 0 0 0 0 0 5.8465 3.6383 0.3903 C 0 0 0 0 0 0 8.8479 5.7544 0.2169 O 0 0 0 0 0 0 10.2595 5.6318 0.1202 C 0 0 0 0 0 0 4.3526 -5.4725 1.4920 H 0 0 0 0 0 0 2.8524 -6.3795 1.2978 H 0 0 0 0 0 0 3.3895 -5.2987 0.0266 H 0 0 0 0 0 0 1.7374 -3.7931 3.6447 H 0 0 0 0 0 0 1.8816 -5.5219 3.3651 H 0 0 0 0 0 0 3.3213 -4.5690 3.7350 H 0 0 0 0 0 0 4.2400 -3.0189 1.7362 H 0 0 0 0 0 0 2.7471 -2.2446 2.1811 H 0 0 0 0 0 0 1.8505 -2.3695 -0.0969 H 0 0 0 0 0 0 3.2602 -3.1796 -0.7000 H 0 0 0 0 0 0 1.6048 -0.9288 -1.9708 H 0 0 0 0 0 0 0.0541 0.9791 -2.2117 H 0 0 0 0 0 0 0.2981 2.9855 -0.7639 H 0 0 0 0 0 0 2.1242 3.0876 0.9201 H 0 0 0 0 0 0 6.5308 0.0739 -1.1023 H 0 0 0 0 0 0 8.2176 1.1821 0.1941 H 0 0 0 0 0 0 9.6956 3.1238 0.1176 H 0 0 0 0 0 0 6.2787 5.7531 0.3876 H 0 0 0 0 0 0 4.7800 3.7942 0.4522 H 0 0 0 0 0 0 10.6730 5.0974 0.9766 H 0 0 0 0 0 0 10.5537 5.1250 -0.7998 H 0 0 0 0 0 0 10.7065 6.6257 0.1056 H 0 0 0 0 0 0 2.5743 -4.3114 1.7490 N 0 3 0 0 0 0 1.6513 -4.3042 1.3352 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03864066 > 59.5908 > 8.95889e-05 > 1 > ZINC03864066-2400 $$$$ ZINC03864067 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.8895 -8.6977 7.5998 C 0 0 0 0 0 0 -7.1786 -7.3652 7.4823 C 0 0 0 0 0 0 -5.9042 -7.1889 8.0571 C 0 0 0 0 0 0 -5.2464 -5.9482 7.9509 C 0 0 0 0 0 0 -5.8493 -4.8732 7.2656 C 0 0 0 0 0 0 -7.1325 -5.0518 6.7037 C 0 0 0 0 0 0 -7.7927 -6.2913 6.8077 C 0 0 0 0 0 0 -5.1379 -3.5869 7.1904 C 0 0 0 0 0 0 -4.9100 -2.7884 6.1239 C 0 0 0 0 0 0 -5.2089 -3.0739 4.7084 C 0 0 0 0 0 0 -5.6764 -4.1299 4.2920 O 0 0 0 0 0 0 -4.8839 -2.0418 3.8399 N 0 0 0 0 0 0 -4.3487 -1.0856 4.5001 C 0 0 0 0 0 0 -4.1234 -1.2223 6.2513 S 0 0 0 0 0 0 -3.8749 0.0953 3.9403 N 0 0 0 0 0 0 -4.6519 0.7368 2.8823 C 0 0 0 0 0 0 -4.3368 0.1318 1.4969 C 0 0 0 0 0 0 -2.0761 -0.4551 2.3377 C 0 0 0 0 0 0 -2.4420 0.1958 3.6880 C 0 0 0 0 0 0 -2.5641 -0.4861 -0.1012 C 0 0 0 0 0 0 -1.1574 -0.1337 -0.5446 C 0 0 0 0 0 0 -0.1122 -1.0743 -0.4115 C 0 0 0 0 0 0 1.1965 -0.7352 -0.8047 C 0 0 0 0 0 0 1.4651 0.5404 -1.3355 C 0 0 0 0 0 0 0.4243 1.4770 -1.4792 C 0 0 0 0 0 0 -0.8858 1.1419 -1.0866 C 0 0 0 0 0 0 -8.4987 -8.7207 8.5038 H 0 0 0 0 0 0 -8.5407 -8.8696 6.7423 H 0 0 0 0 0 0 -7.1738 -9.5190 7.6472 H 0 0 0 0 0 0 -5.4272 -8.0030 8.5840 H 0 0 0 0 0 0 -4.2706 -5.8279 8.3985 H 0 0 0 0 0 0 -7.6219 -4.2362 6.1923 H 0 0 0 0 0 0 -8.7737 -6.4120 6.3712 H 0 0 0 0 0 0 -4.8272 -3.2084 8.1536 H 0 0 0 0 0 0 -4.4404 1.8072 2.8909 H 0 0 0 0 0 0 -5.7190 0.6409 3.0966 H 0 0 0 0 0 0 -4.8594 0.7018 0.7269 H 0 0 0 0 0 0 -4.7243 -0.8870 1.4366 H 0 0 0 0 0 0 -2.2443 -1.5329 2.3892 H 0 0 0 0 0 0 -1.0092 -0.3149 2.1581 H 0 0 0 0 0 0 -2.1510 1.2474 3.7007 H 0 0 0 0 0 0 -1.8799 -0.2796 4.4951 H 0 0 0 0 0 0 -3.2565 -0.1170 -0.8604 H 0 0 0 0 0 0 -2.6952 -1.5697 -0.0662 H 0 0 0 0 0 0 -0.2979 -2.0631 -0.0150 H 0 0 0 0 0 0 1.9981 -1.4552 -0.7083 H 0 0 0 0 0 0 2.4698 0.7967 -1.6437 H 0 0 0 0 0 0 0.6355 2.4505 -1.9009 H 0 0 0 0 0 0 -1.6709 1.8730 -1.2203 H 0 0 0 0 0 0 -2.8748 0.1207 1.2174 N 0 3 0 0 0 0 -2.5898 1.0869 1.1421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 50 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03864067 > 47.5849 > 0.000122018 > 1 > ZINC03864067-2401 $$$$ ZINC03864068 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 8.6738 -2.8096 -8.4386 C 0 0 0 0 0 0 8.4020 -1.3242 -8.3172 C 0 0 0 0 0 0 7.0778 -0.8459 -8.2669 C 0 0 0 0 0 0 6.8285 0.5362 -8.1606 C 0 0 0 0 0 0 7.8978 1.4586 -8.1079 C 0 0 0 0 0 0 9.2202 0.9703 -8.1629 C 0 0 0 0 0 0 9.4733 -0.4109 -8.2670 C 0 0 0 0 0 0 7.6916 2.9111 -7.9780 C 0 0 0 0 0 0 6.7349 3.5571 -7.2761 C 0 0 0 0 0 0 6.6141 5.0199 -7.2627 C 0 0 0 0 0 0 7.3452 5.7650 -7.9121 O 0 0 0 0 0 0 5.5989 5.5042 -6.4514 N 0 0 0 0 0 0 4.9923 4.5292 -5.8838 C 0 0 0 0 0 0 5.5199 2.8613 -6.2103 S 0 0 0 0 0 0 3.9286 4.6681 -4.9895 N 0 0 0 0 0 0 3.7294 5.9840 -4.3752 C 0 0 0 0 0 0 2.8121 5.9523 -3.1439 C 0 0 0 0 0 0 1.8087 3.8588 -3.9107 C 0 0 0 0 0 0 2.7238 3.8476 -5.1482 C 0 0 0 0 0 0 0.5836 5.3102 -2.3047 C 0 0 0 0 0 0 -0.8118 4.9246 -2.7559 C 0 0 0 0 0 0 -1.3302 3.6454 -2.4560 C 0 0 0 0 0 0 -2.6184 3.2851 -2.8955 C 0 0 0 0 0 0 -3.3941 4.2008 -3.6310 C 0 0 0 0 0 0 -2.8852 5.4801 -3.9231 C 0 0 0 0 0 0 -1.5972 5.8440 -3.4856 C 0 0 0 0 0 0 8.7557 -3.0922 -9.4884 H 0 0 0 0 0 0 9.6050 -3.0770 -7.9380 H 0 0 0 0 0 0 7.8709 -3.3932 -7.9873 H 0 0 0 0 0 0 6.2488 -1.5369 -8.3183 H 0 0 0 0 0 0 5.8060 0.8791 -8.1481 H 0 0 0 0 0 0 10.0540 1.6565 -8.1221 H 0 0 0 0 0 0 10.4936 -0.7646 -8.3102 H 0 0 0 0 0 0 8.3745 3.5077 -8.5682 H 0 0 0 0 0 0 3.3231 6.6585 -5.1317 H 0 0 0 0 0 0 4.6955 6.4055 -4.0864 H 0 0 0 0 0 0 2.6098 6.9758 -2.8228 H 0 0 0 0 0 0 3.3269 5.4605 -2.3158 H 0 0 0 0 0 0 2.2710 3.2795 -3.1090 H 0 0 0 0 0 0 0.8770 3.3507 -4.1638 H 0 0 0 0 0 0 2.1774 4.2171 -6.0182 H 0 0 0 0 0 0 2.9774 2.8113 -5.3750 H 0 0 0 0 0 0 0.5356 6.3270 -1.9098 H 0 0 0 0 0 0 0.9097 4.6738 -1.4795 H 0 0 0 0 0 0 -0.7559 2.9293 -1.8845 H 0 0 0 0 0 0 -3.0201 2.3078 -2.6638 H 0 0 0 0 0 0 -4.3862 3.9249 -3.9623 H 0 0 0 0 0 0 -3.4924 6.1834 -4.4772 H 0 0 0 0 0 0 -1.2346 6.8374 -3.7105 H 0 0 0 0 0 0 1.5457 5.2403 -3.4333 N 0 3 0 0 0 0 1.1013 5.7288 -4.1985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 50 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03864068 > 46.735 > 8.72394e-05 > 1 > ZINC03864068-2402 $$$$ ZINC03864193 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.3582 -1.9108 -0.9152 C 0 0 0 0 0 0 -1.3035 -0.3973 -0.6546 C 0 0 0 0 0 0 0.2329 -0.3649 1.3018 C 0 0 0 0 0 0 1.6342 0.0462 1.7916 C 0 0 0 0 0 0 1.8712 1.5529 1.6131 C 0 0 0 0 0 0 1.6232 1.9578 0.1513 C 0 0 1 0 0 0 2.3518 1.4592 -0.4914 H 0 0 0 0 0 0 0.2158 1.5148 -0.2969 C 0 0 0 0 0 0 1.7098 3.3629 0.0144 O 0 0 0 0 0 0 2.8893 3.9241 -0.3448 C 0 0 0 0 0 0 3.9253 3.2769 -0.5077 O 0 0 0 0 0 0 2.7995 5.4735 -0.4502 C 0 0 2 0 0 0 1.7210 5.8636 -1.4882 C 0 0 0 0 0 0 0.5757 6.6015 -1.0805 C 0 0 0 0 0 0 -0.4620 6.9035 -1.9800 C 0 0 0 0 0 0 -0.3752 6.4801 -3.3141 C 0 0 0 0 0 0 0.7613 5.7772 -3.7460 C 0 0 0 0 0 0 1.8139 5.4724 -2.8554 C 0 0 0 0 0 0 2.9923 4.8295 -3.4539 C 0 0 0 0 0 0 4.2804 4.9953 -3.1076 C 0 0 0 0 0 0 4.8287 5.8389 -2.0340 C 0 0 0 0 0 0 4.1567 6.1182 -0.8083 C 0 0 0 0 0 0 4.7813 7.0007 0.1131 C 0 0 0 0 0 0 6.0335 7.5800 -0.1582 C 0 0 0 0 0 0 6.6907 7.2892 -1.3627 C 0 0 0 0 0 0 6.0869 6.4264 -2.2921 C 0 0 0 0 0 0 2.3766 5.8606 0.8531 O 0 0 0 0 0 0 -0.5590 -2.2381 -1.5817 H 0 0 0 0 0 0 -1.2983 -2.4977 0.0016 H 0 0 0 0 0 0 -2.3018 -2.1781 -1.3940 H 0 0 0 0 0 0 -2.1124 -0.0963 0.0144 H 0 0 0 0 0 0 -1.4938 0.1063 -1.6045 H 0 0 0 0 0 0 -0.5309 0.0811 1.9426 H 0 0 0 0 0 0 0.1301 -1.4458 1.4060 H 0 0 0 0 0 0 1.7541 -0.2226 2.8427 H 0 0 0 0 0 0 2.3994 -0.5123 1.2494 H 0 0 0 0 0 0 1.2101 2.1146 2.2752 H 0 0 0 0 0 0 2.8911 1.8087 1.9068 H 0 0 0 0 0 0 0.0830 1.7805 -1.3474 H 0 0 0 0 0 0 -0.5441 2.0644 0.2625 H 0 0 0 0 0 0 0.4703 6.9691 -0.0706 H 0 0 0 0 0 0 -1.3188 7.4738 -1.6490 H 0 0 0 0 0 0 -1.1626 6.7232 -4.0136 H 0 0 0 0 0 0 0.8352 5.5006 -4.7884 H 0 0 0 0 0 0 2.7896 4.1571 -4.2755 H 0 0 0 0 0 0 5.0167 4.4360 -3.6680 H 0 0 0 0 0 0 4.3111 7.2498 1.0527 H 0 0 0 0 0 0 6.4883 8.2482 0.5593 H 0 0 0 0 0 0 7.6517 7.7340 -1.5779 H 0 0 0 0 0 0 6.5981 6.2268 -3.2230 H 0 0 0 0 0 0 1.5479 5.4362 0.9994 H 0 0 0 0 0 0 0.0087 0.0496 -0.1132 N 0 3 2 0 0 0 0.7151 -0.4126 -0.6715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 52 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03864193 > 6_S_9_8_5_7 > 12_ANS_10_13_22_27 > 52_R_8_3_2_53 > 80.2948 > 9.87933e-05 > 1 > 6_S_9_8_5_7 > 12_ANS_10_13_22_27 > 52_R_8_3_2_53 > 6_S_9_8_5_7 > 12_ANS_10_13_22_27 > 52_R_8_3_2_53 > ZINC03864193-2403 $$$$ ZINC03864194 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.6965 4.0998 4.0255 C 0 0 0 0 0 0 -8.3849 3.6819 2.3207 C 0 0 0 0 0 0 -8.7202 3.1250 0.9317 C 0 0 0 0 0 0 -8.3190 1.6534 0.8437 C 0 0 0 0 0 0 -6.8195 1.5329 1.1164 C 0 0 0 0 0 0 -6.4037 2.1496 2.4779 C 0 0 1 0 0 0 -6.8574 1.5385 3.2606 H 0 0 0 0 0 0 -4.8571 2.0476 2.6553 C 0 0 0 0 0 0 -4.1315 2.4849 1.5186 O 0 0 0 0 0 0 -3.9702 3.7955 1.2527 C 0 0 0 0 0 0 -4.4517 4.6932 1.9513 O 0 0 0 0 0 0 -3.2471 4.0584 -0.0951 C 0 0 2 0 0 0 -1.8624 3.3600 -0.0987 C 0 0 0 0 0 0 -1.6150 2.2578 -0.9657 C 0 0 0 0 0 0 -0.3839 1.5776 -0.9635 C 0 0 0 0 0 0 0.6363 1.9789 -0.0896 C 0 0 0 0 0 0 0.4184 3.0612 0.7768 C 0 0 0 0 0 0 -0.8161 3.7485 0.7789 C 0 0 0 0 0 0 -0.9588 4.9317 1.7074 C 0 0 0 0 0 0 -1.0186 6.2414 0.9328 C 0 0 0 0 0 0 -2.2215 6.5209 0.0328 C 0 0 0 0 0 0 -3.2129 5.5838 -0.4171 C 0 0 0 0 0 0 -4.2802 6.1054 -1.2070 C 0 0 0 0 0 0 -4.3572 7.4578 -1.5776 C 0 0 0 0 0 0 -3.3637 8.3483 -1.1591 C 0 0 0 0 0 0 -2.3135 7.8771 -0.3596 C 0 0 0 0 0 0 -4.0790 3.4115 -1.0494 O 0 0 0 0 0 0 -5.6367 4.1845 4.2618 H 0 0 0 0 0 0 -7.1041 5.1091 4.1052 H 0 0 0 0 0 0 -7.1687 3.4897 4.7974 H 0 0 0 0 0 0 -8.9916 3.1681 3.0693 H 0 0 0 0 0 0 -8.6710 4.7348 2.3597 H 0 0 0 0 0 0 -9.7894 3.2282 0.7379 H 0 0 0 0 0 0 -8.2125 3.7017 0.1562 H 0 0 0 0 0 0 -8.8882 1.0568 1.5589 H 0 0 0 0 0 0 -8.5541 1.2571 -0.1460 H 0 0 0 0 0 0 -6.2874 2.0148 0.2938 H 0 0 0 0 0 0 -6.5262 0.4820 1.0788 H 0 0 0 0 0 0 -4.5994 0.9965 2.7896 H 0 0 0 0 0 0 -4.4997 2.5464 3.5554 H 0 0 0 0 0 0 -2.3634 1.8890 -1.6505 H 0 0 0 0 0 0 -0.2222 0.7448 -1.6336 H 0 0 0 0 0 0 1.5858 1.4621 -0.0880 H 0 0 0 0 0 0 1.2203 3.3663 1.4345 H 0 0 0 0 0 0 -1.8031 4.8291 2.3838 H 0 0 0 0 0 0 -0.0887 4.9700 2.3645 H 0 0 0 0 0 0 -0.1198 6.3307 0.3198 H 0 0 0 0 0 0 -0.9592 7.0515 1.6615 H 0 0 0 0 0 0 -5.0860 5.4771 -1.5553 H 0 0 0 0 0 0 -5.1766 7.8117 -2.1873 H 0 0 0 0 0 0 -3.4078 9.3902 -1.4439 H 0 0 0 0 0 0 -1.5608 8.5845 -0.0396 H 0 0 0 0 0 0 -3.6670 3.5647 -1.8872 H 0 0 0 0 0 0 -6.9415 3.5418 2.6682 N 0 3 2 0 0 0 -6.4190 4.1374 2.0313 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 54 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03864194 > 6_S_54_8_5_7 > 12_ANS_10_13_22_27 > 54_R_6_2_1_55 > 79.0918 > 7.90535e-05 > 1 > 6_S_54_8_5_7 > 12_ANS_10_13_22_27 > 54_R_6_2_1_55 > 6_S_54_8_5_7 > 12_ANS_10_13_22_27 > 54_R_6_2_1_55 > ZINC03864194-2404 $$$$ ZINC03864282 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.7443 -0.4853 -1.8212 C 0 0 0 0 0 0 -7.7829 0.0913 -2.6922 C 0 0 0 0 0 0 -6.6462 0.7616 -2.1819 C 0 0 0 0 0 0 -6.5286 0.8397 -0.7836 C 0 0 0 0 0 0 -7.4656 0.2794 0.0669 C 0 0 0 0 0 0 -8.5950 -0.4056 -0.4161 C 0 0 0 0 0 0 -7.0225 0.4909 1.4138 N 0 0 0 0 0 0 -5.8156 1.1108 1.3092 C 0 0 0 0 0 0 -5.4955 1.4041 0.0232 N 0 0 0 0 0 0 -4.2317 1.9507 -0.5051 C 0 0 0 0 0 0 -3.0854 0.9429 -0.3826 C 0 0 0 0 0 0 -3.2514 -0.0522 0.3246 O 0 0 0 0 0 0 -1.8234 1.1962 -1.0690 C 0 0 0 0 0 0 -0.6950 0.4162 -1.1055 C 0 0 0 0 0 0 0.3538 0.9939 -1.8811 C 0 0 0 0 0 0 0.0104 2.2057 -2.4224 C 0 0 0 0 0 0 -1.6133 2.6673 -1.9914 S 0 0 0 0 0 0 -7.7252 -0.0069 2.6172 C 0 0 0 0 0 0 -8.9805 0.8357 2.9619 C 0 0 0 0 0 0 -10.4507 -0.9290 3.9482 C 0 0 0 0 0 0 -11.0982 -1.4330 5.2502 C 0 0 0 0 0 0 -12.0369 -0.3772 5.8476 C 0 0 0 0 0 0 -11.2932 0.9524 6.0260 C 0 0 0 0 0 0 -10.6421 1.4052 4.7074 C 0 0 0 0 0 0 -9.5954 -1.0031 -2.2453 H 0 0 0 0 0 0 -7.9165 0.0065 -3.7636 H 0 0 0 0 0 0 -5.9103 1.1839 -2.8521 H 0 0 0 0 0 0 -9.3206 -0.8687 0.2355 H 0 0 0 0 0 0 -4.0904 1.7594 2.2036 H 0 0 0 0 0 0 -3.9692 2.8581 0.0383 H 0 0 0 0 0 0 -4.3565 2.2282 -1.5513 H 0 0 0 0 0 0 -0.5855 -0.5390 -0.6101 H 0 0 0 0 0 0 1.3109 0.5068 -2.0136 H 0 0 0 0 0 0 0.6156 2.8513 -3.0478 H 0 0 0 0 0 0 -7.9907 -1.0477 2.4298 H 0 0 0 0 0 0 -7.0289 -0.0165 3.4557 H 0 0 0 0 0 0 -8.6534 1.8632 3.1343 H 0 0 0 0 0 0 -9.6624 0.8797 2.1103 H 0 0 0 0 0 0 -11.2189 -0.7993 3.1825 H 0 0 0 0 0 0 -9.7725 -1.6996 3.5813 H 0 0 0 0 0 0 -10.3301 -1.6982 5.9792 H 0 0 0 0 0 0 -11.6570 -2.3515 5.0584 H 0 0 0 0 0 0 -12.4312 -0.7209 6.8063 H 0 0 0 0 0 0 -12.9034 -0.2364 5.1982 H 0 0 0 0 0 0 -10.5383 0.8516 6.8081 H 0 0 0 0 0 0 -11.9891 1.7161 6.3800 H 0 0 0 0 0 0 -10.0939 2.3319 4.8881 H 0 0 0 0 0 0 -11.4169 1.6397 3.9739 H 0 0 0 0 0 0 -5.0259 1.3988 2.3614 N 0 3 0 0 0 0 -5.2081 1.0734 3.2989 H 0 0 0 0 0 0 -9.7276 0.3585 4.1651 N 0 3 0 0 0 0 -9.0587 0.1897 4.9050 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 49 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 51 1 0 0 0 29 49 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03864282 > 129.984 > 0.000100949 > 1 > ZINC03864282-2405 $$$$ ZINC03864340 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.1584 -0.7896 0.9972 C 0 0 0 0 0 0 0.9702 0.3239 0.6477 O 0 0 0 0 0 0 0.3556 1.4453 0.1201 C 0 0 0 0 0 0 -1.0316 1.4969 -0.1742 C 0 0 0 0 0 0 -1.6051 2.6458 -0.7493 C 0 0 0 0 0 0 -0.8023 3.7603 -1.0435 C 0 0 0 0 0 0 0.5734 3.7255 -0.7563 C 0 0 0 0 0 0 1.1596 2.5827 -0.1690 C 0 0 0 0 0 0 2.4887 2.5982 0.0966 N 0 0 0 0 0 0 3.0450 2.1922 1.3846 C 0 0 0 0 0 0 4.0546 1.0456 1.2114 C 0 0 0 0 0 0 4.4894 1.8031 -1.1057 C 0 0 0 0 0 0 3.4752 2.9456 -0.9206 C 0 0 0 0 0 0 6.1718 0.3976 0.0702 C 0 0 0 0 0 0 7.2020 0.6236 1.1896 C 0 0 1 0 0 0 6.8027 0.2843 2.1476 H 0 0 0 0 0 0 8.5484 -0.0682 0.9325 C 0 0 0 0 0 0 9.2890 0.0804 2.1308 O 0 0 0 0 0 0 10.5746 -0.4154 2.1842 C 0 0 0 0 0 0 11.1942 -1.1395 1.1341 C 0 0 0 0 0 0 12.5146 -1.6108 1.2779 C 0 0 0 0 0 0 13.2283 -1.3662 2.4662 C 0 0 0 0 0 0 12.6197 -0.6486 3.5128 C 0 0 0 0 0 0 11.3014 -0.1772 3.3709 C 0 0 0 0 0 0 10.7240 0.5155 4.3815 F 0 0 0 0 0 0 7.4207 2.0220 1.2446 O 0 0 0 0 0 0 0.7829 -1.5680 1.4351 H 0 0 0 0 0 0 -0.5953 -0.5190 1.7383 H 0 0 0 0 0 0 -0.3319 -1.2173 0.1215 H 0 0 0 0 0 0 -1.6867 0.6627 0.0237 H 0 0 0 0 0 0 -2.6637 2.6705 -0.9678 H 0 0 0 0 0 0 -1.2427 4.6437 -1.4841 H 0 0 0 0 0 0 1.1722 4.5973 -0.9745 H 0 0 0 0 0 0 3.5315 3.0571 1.8390 H 0 0 0 0 0 0 2.2539 1.9017 2.0787 H 0 0 0 0 0 0 3.5342 0.1367 0.9055 H 0 0 0 0 0 0 4.5203 0.8328 2.1741 H 0 0 0 0 0 0 3.9944 0.9450 -1.5645 H 0 0 0 0 0 0 5.2710 2.1269 -1.7949 H 0 0 0 0 0 0 2.9873 3.1559 -1.8747 H 0 0 0 0 0 0 3.9814 3.8660 -0.6238 H 0 0 0 0 0 0 5.7844 -0.6229 0.0776 H 0 0 0 0 0 0 6.6755 0.5306 -0.8892 H 0 0 0 0 0 0 8.3915 -1.1285 0.7268 H 0 0 0 0 0 0 9.0670 0.3766 0.0807 H 0 0 0 0 0 0 10.6827 -1.3506 0.2083 H 0 0 0 0 0 0 12.9835 -2.1629 0.4751 H 0 0 0 0 0 0 14.2411 -1.7279 2.5765 H 0 0 0 0 0 0 13.1610 -0.4565 4.4277 H 0 0 0 0 0 0 8.1745 2.1658 1.8144 H 0 0 0 0 0 0 5.0811 1.3941 0.1945 N 0 3 0 0 0 0 5.5784 2.2044 0.5556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03864340 > 15_S_26_17_14_16 > 51.2611 > 6.19865e-05 > 1 > 15_S_26_17_14_16 > 15_S_26_17_14_16 > ZINC03864340-2406 $$$$ ZINC03864341 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.1079 8.6323 4.7495 C 0 0 0 0 0 0 -2.9399 7.2268 4.8808 O 0 0 0 0 0 0 -3.6684 6.5660 5.8535 C 0 0 0 0 0 0 -4.6419 7.2119 6.6588 C 0 0 0 0 0 0 -5.3885 6.4893 7.6076 C 0 0 0 0 0 0 -5.1779 5.1095 7.7649 C 0 0 0 0 0 0 -4.2159 4.4552 6.9759 C 0 0 0 0 0 0 -3.4521 5.1708 6.0277 C 0 0 0 0 0 0 -2.5309 4.4986 5.2950 N 0 0 0 0 0 0 -1.1582 4.9673 5.1234 C 0 0 0 0 0 0 -0.8213 5.1506 3.6344 C 0 0 0 0 0 0 -2.5396 3.4639 3.0567 C 0 0 0 0 0 0 -2.8690 3.2906 4.5500 C 0 0 0 0 0 0 -0.7116 3.9661 1.4459 C 0 0 0 0 0 0 0.7887 3.6409 1.3512 C 0 0 2 0 0 0 1.3835 4.4832 1.7105 H 0 0 0 0 0 0 1.2473 3.2698 -0.0664 C 0 0 0 0 0 0 2.6605 3.1971 -0.0038 O 0 0 0 0 0 0 3.3591 2.8383 -1.1372 C 0 0 0 0 0 0 2.7612 2.6034 -2.4015 C 0 0 0 0 0 0 3.5558 2.2416 -3.5077 C 0 0 0 0 0 0 4.9501 2.1111 -3.3655 C 0 0 0 0 0 0 5.5505 2.3430 -2.1140 C 0 0 0 0 0 0 4.7585 2.7043 -1.0083 C 0 0 0 0 0 0 5.3437 2.9225 0.1936 F 0 0 0 0 0 0 1.0022 2.5250 2.1971 O 0 0 0 0 0 0 -2.8602 9.1537 5.6754 H 0 0 0 0 0 0 -2.4377 9.0050 3.9750 H 0 0 0 0 0 0 -4.1260 8.8870 4.4517 H 0 0 0 0 0 0 -4.8468 8.2673 6.5673 H 0 0 0 0 0 0 -6.1267 6.9953 8.2143 H 0 0 0 0 0 0 -5.7502 4.5542 8.4947 H 0 0 0 0 0 0 -4.0563 3.3971 7.1217 H 0 0 0 0 0 0 -0.4847 4.2368 5.5749 H 0 0 0 0 0 0 -0.9912 5.8979 5.6693 H 0 0 0 0 0 0 0.2341 5.4068 3.5373 H 0 0 0 0 0 0 -1.3877 5.9894 3.2269 H 0 0 0 0 0 0 -3.2212 4.1926 2.6137 H 0 0 0 0 0 0 -2.7062 2.5164 2.5415 H 0 0 0 0 0 0 -2.3172 2.4483 4.9711 H 0 0 0 0 0 0 -3.9287 3.0524 4.6625 H 0 0 0 0 0 0 -0.9458 4.9295 0.9892 H 0 0 0 0 0 0 -1.2607 3.2126 0.8781 H 0 0 0 0 0 0 0.9503 4.0479 -0.7719 H 0 0 0 0 0 0 0.8092 2.3235 -0.3903 H 0 0 0 0 0 0 1.6974 2.6944 -2.5545 H 0 0 0 0 0 0 3.0963 2.0636 -4.4702 H 0 0 0 0 0 0 5.5597 1.8337 -4.2142 H 0 0 0 0 0 0 6.6199 2.2445 -1.9968 H 0 0 0 0 0 0 1.8868 2.2070 2.0240 H 0 0 0 0 0 0 -1.1382 3.9191 2.8651 N 0 3 0 0 0 0 -0.5405 3.1861 3.2389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03864341 > 15_R_26_17_14_16 > 51.2611 > 9.79471e-05 > 1 > 15_R_26_17_14_16 > 15_R_26_17_14_16 > ZINC03864341-2407 $$$$ ZINC03864345 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.4714 1.4104 -1.6181 C 0 0 0 0 0 0 -1.6356 2.1396 -1.2992 C 0 0 0 0 0 0 -1.5246 3.3757 -0.6353 C 0 0 0 0 0 0 -0.2461 3.8494 -0.3028 C 0 0 0 0 0 0 0.9499 3.1411 -0.5922 C 0 0 0 0 0 0 0.8052 1.9066 -1.2712 C 0 0 0 0 0 0 2.0023 3.9792 -0.0740 C 0 0 0 0 0 0 1.4228 5.1311 0.4272 C 0 0 0 0 0 0 0.0547 5.0413 0.3243 O 0 0 0 0 0 0 2.0453 6.3162 1.0478 C 0 0 0 0 0 0 3.2476 6.2805 1.3294 O 0 0 0 0 0 0 1.2169 7.5237 1.3435 C 0 0 0 0 0 0 0.1970 7.9749 0.4699 C 0 0 0 0 0 0 -0.5482 9.1312 0.7775 C 0 0 0 0 0 0 -0.2766 9.8554 1.9524 C 0 0 0 0 0 0 0.7451 9.4265 2.8186 C 0 0 0 0 0 0 1.4915 8.2704 2.5135 C 0 0 0 0 0 0 -0.9921 10.9651 2.2453 F 0 0 0 0 0 0 3.4077 3.7380 -0.1010 N 0 0 0 0 0 0 4.0292 2.5616 0.0529 C 0 0 0 0 0 0 3.4642 1.4765 0.1672 O 0 0 0 0 0 0 5.5517 2.5679 0.1129 C 0 0 0 0 0 0 6.2349 1.1678 2.0497 C 0 0 0 0 0 0 6.4913 -0.2795 2.5049 C 0 0 0 0 0 0 7.6496 -0.9106 1.7190 C 0 0 0 0 0 0 7.3872 -0.8054 0.2097 C 0 0 0 0 0 0 7.1103 0.6496 -0.2101 C 0 0 0 0 0 0 -0.5617 0.4627 -2.1330 H 0 0 0 0 0 0 -2.6100 1.7524 -1.5681 H 0 0 0 0 0 0 -2.4026 3.9543 -0.3884 H 0 0 0 0 0 0 1.6785 1.3302 -1.5290 H 0 0 0 0 0 0 -0.0232 7.4475 -0.4470 H 0 0 0 0 0 0 -1.3289 9.4712 0.1125 H 0 0 0 0 0 0 0.9538 9.9913 3.7158 H 0 0 0 0 0 0 2.2778 7.9588 3.1871 H 0 0 0 0 0 0 3.9832 4.5712 -0.0609 H 0 0 0 0 0 0 5.9189 2.7761 -0.8933 H 0 0 0 0 0 0 5.9149 3.3660 0.7630 H 0 0 0 0 0 0 7.0863 1.7980 2.3136 H 0 0 0 0 0 0 5.3700 1.5654 2.5845 H 0 0 0 0 0 0 5.5871 -0.8775 2.3745 H 0 0 0 0 0 0 6.7139 -0.3005 3.5734 H 0 0 0 0 0 0 7.7744 -1.9562 2.0075 H 0 0 0 0 0 0 8.5876 -0.4120 1.9710 H 0 0 0 0 0 0 6.5406 -1.4395 -0.0609 H 0 0 0 0 0 0 8.2438 -1.1964 -0.3427 H 0 0 0 0 0 0 6.8630 0.6729 -1.2730 H 0 0 0 0 0 0 8.0092 1.2553 -0.0805 H 0 0 0 0 0 0 5.9968 1.2331 0.5828 N 0 3 0 0 0 0 5.1614 0.6756 0.4084 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03864345 > 58.4595 > 7.7859e-05 > 1 > ZINC03864345-2408 $$$$ ZINC03864348 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.4737 -3.6012 -4.5909 C 0 0 0 0 0 0 -6.1805 -3.1054 -4.9034 O 0 0 0 0 0 0 -5.6559 -2.0898 -4.1326 C 0 0 0 0 0 0 -6.3080 -1.5498 -2.9969 C 0 0 0 0 0 0 -5.7111 -0.5179 -2.2507 C 0 0 0 0 0 0 -4.4522 -0.0113 -2.6279 C 0 0 0 0 0 0 -3.8011 -0.5377 -3.7629 C 0 0 0 0 0 0 -4.3969 -1.5767 -4.5205 C 0 0 0 0 0 0 -3.8089 -2.1411 -5.6325 O 0 0 0 0 0 0 -2.6568 -1.5250 -6.1863 C 0 0 0 0 0 0 -3.7952 1.0803 -1.8091 C 0 0 0 0 0 0 -2.9113 0.4856 -0.7004 C 0 0 0 0 0 0 -1.4360 1.0360 1.2365 C 0 0 1 0 0 0 -1.9863 0.3085 1.8364 H 0 0 0 0 0 0 -0.0378 0.5213 0.8707 C 0 0 0 0 0 0 0.8821 1.4207 1.6898 C 0 0 0 0 0 0 2.0985 1.2780 1.6648 O 0 0 0 0 0 0 0.1856 2.3591 2.3555 N 0 0 0 0 0 0 -1.1269 2.2354 2.1072 C 0 0 0 0 0 0 -2.0336 3.0158 2.3864 O 0 0 0 0 0 0 0.7664 3.3531 3.2080 C 0 0 0 0 0 0 1.7467 2.9921 4.1659 C 0 0 0 0 0 0 2.3195 3.9657 5.0070 C 0 0 0 0 0 0 1.9220 5.3101 4.9047 C 0 0 0 0 0 0 0.9511 5.6822 3.9585 C 0 0 0 0 0 0 0.3761 4.7128 3.1137 C 0 0 0 0 0 0 2.4715 6.2439 5.7138 F 0 0 0 0 0 0 -7.4983 -4.0553 -3.5996 H 0 0 0 0 0 0 -8.2281 -2.8155 -4.6499 H 0 0 0 0 0 0 -7.7456 -4.3722 -5.3119 H 0 0 0 0 0 0 -7.2729 -1.9150 -2.6793 H 0 0 0 0 0 0 -6.2367 -0.1259 -1.3916 H 0 0 0 0 0 0 -2.8393 -0.1407 -4.0471 H 0 0 0 0 0 0 -1.8028 -1.5993 -5.5124 H 0 0 0 0 0 0 -2.3894 -2.0346 -7.1121 H 0 0 0 0 0 0 -2.8401 -0.4773 -6.4289 H 0 0 0 0 0 0 -4.5757 1.7163 -1.3866 H 0 0 0 0 0 0 -3.2103 1.7139 -2.4785 H 0 0 0 0 0 0 -2.1476 -0.1557 -1.1446 H 0 0 0 0 0 0 -3.5182 -0.1504 -0.0526 H 0 0 0 0 0 0 0.1089 -0.5183 1.1680 H 0 0 0 0 0 0 0.2043 0.6174 -0.1883 H 0 0 0 0 0 0 2.0787 1.9684 4.2687 H 0 0 0 0 0 0 3.0687 3.6865 5.7337 H 0 0 0 0 0 0 0.6518 6.7177 3.8866 H 0 0 0 0 0 0 -0.3650 5.0380 2.3987 H 0 0 0 0 0 0 -2.2615 1.5369 0.1114 N 0 3 0 0 0 0 -2.9765 2.1099 0.5519 H 0 0 0 0 0 0 -1.7145 2.1535 -0.4733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 13 47 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03864348 > 13_S_47_19_15_14 > 33.3609 > 6.10214e-05 > 1 > 13_S_47_19_15_14 > 13_S_47_19_15_14 > ZINC03864348-2409 $$$$ ZINC03864349 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.8893 -0.6283 -10.2931 C 0 0 0 0 0 0 -1.9000 0.2413 -9.8051 O 0 0 0 0 0 0 -2.2107 0.2091 -8.4622 C 0 0 0 0 0 0 -1.5311 -0.6002 -7.5189 C 0 0 0 0 0 0 -1.8960 -0.5783 -6.1608 C 0 0 0 0 0 0 -2.9451 0.2545 -5.7251 C 0 0 0 0 0 0 -3.6323 1.0560 -6.6602 C 0 0 0 0 0 0 -3.2712 1.0384 -8.0305 C 0 0 0 0 0 0 -3.8953 1.8046 -8.9918 O 0 0 0 0 0 0 -5.0923 2.4877 -8.6536 C 0 0 0 0 0 0 -3.3214 0.3009 -4.2589 C 0 0 0 0 0 0 -2.5294 1.3907 -3.5177 C 0 0 0 0 0 0 -2.1995 2.5195 -1.3153 C 0 0 2 0 0 0 -2.2845 3.4844 -1.8188 H 0 0 0 0 0 0 -0.7536 2.2287 -0.8923 C 0 0 0 0 0 0 -0.8173 2.3171 0.6292 C 0 0 0 0 0 0 0.1873 2.1762 1.3159 O 0 0 0 0 0 0 -2.0756 2.5284 1.0556 N 0 0 0 0 0 0 -2.9168 2.6086 0.0144 C 0 0 0 0 0 0 -4.1451 2.6073 0.0293 O 0 0 0 0 0 0 -2.4760 2.6288 2.4281 C 0 0 0 0 0 0 -3.3991 3.6238 2.8383 C 0 0 0 0 0 0 -3.7980 3.7190 4.1857 C 0 0 0 0 0 0 -3.2816 2.8262 5.1410 C 0 0 0 0 0 0 -2.3638 1.8365 4.7486 C 0 0 0 0 0 0 -1.9626 1.7358 3.4023 C 0 0 0 0 0 0 -3.6680 2.9187 6.4335 F 0 0 0 0 0 0 -1.1394 -1.6742 -10.1102 H 0 0 0 0 0 0 -0.7938 -0.4973 -11.3710 H 0 0 0 0 0 0 0.0804 -0.4030 -9.8476 H 0 0 0 0 0 0 -0.7222 -1.2492 -7.8183 H 0 0 0 0 0 0 -1.3595 -1.2105 -5.4678 H 0 0 0 0 0 0 -4.4374 1.6873 -6.3181 H 0 0 0 0 0 0 -5.5033 2.9532 -9.5496 H 0 0 0 0 0 0 -5.8471 1.8041 -8.2627 H 0 0 0 0 0 0 -4.9069 3.2801 -7.9279 H 0 0 0 0 0 0 -3.1377 -0.6820 -3.8210 H 0 0 0 0 0 0 -4.3960 0.4773 -4.1801 H 0 0 0 0 0 0 -2.7239 2.3606 -3.9802 H 0 0 0 0 0 0 -1.4593 1.2015 -3.6220 H 0 0 0 0 0 0 -0.3980 1.2409 -1.1876 H 0 0 0 0 0 0 -0.0558 2.9769 -1.2719 H 0 0 0 0 0 0 -3.8152 4.3292 2.1335 H 0 0 0 0 0 0 -4.5015 4.4782 4.4954 H 0 0 0 0 0 0 -1.9669 1.1569 5.4888 H 0 0 0 0 0 0 -1.2514 0.9655 3.1397 H 0 0 0 0 0 0 -2.8819 1.4500 -2.0829 N 0 3 0 0 0 0 -2.7319 0.5542 -1.6398 H 0 0 0 0 0 0 -3.8727 1.6580 -1.9887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 13 47 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03864349 > 13_R_47_19_15_14 > 32.9672 > 0.000118262 > 1 > 13_R_47_19_15_14 > 13_R_47_19_15_14 > ZINC03864349-2410 $$$$ ZINC03864353 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.4930 -4.0067 6.6651 C 0 0 0 0 0 0 1.4694 -3.8238 5.1409 C 0 0 0 0 0 0 2.0042 -2.4415 4.7280 C 0 0 0 0 0 0 1.9474 -2.2481 3.2027 C 0 0 0 0 0 0 0.0233 -3.7947 3.0464 C 0 0 0 0 0 0 0.0540 -4.0156 4.5691 C 0 0 0 0 0 0 0.3981 -2.1047 1.2576 C 0 0 0 0 0 0 0.1735 -0.5880 1.1478 C 0 0 1 0 0 0 1.1130 -0.0549 1.3056 H 0 0 0 0 0 0 -0.4664 -0.1341 -0.1793 C 0 0 0 0 0 0 -0.8105 1.2928 -0.1238 N 0 0 0 0 0 0 -2.1222 1.6444 -0.0865 C 0 0 0 0 0 0 -3.0677 1.0727 -0.9685 C 0 0 0 0 0 0 -4.4295 1.4225 -0.8788 C 0 0 0 0 0 0 -4.8600 2.3471 0.0919 C 0 0 0 0 0 0 -3.9251 2.9347 0.9650 C 0 0 0 0 0 0 -2.5626 2.5947 0.8695 C 0 0 0 0 0 0 -1.3985 3.3758 1.9501 S 0 0 0 0 0 0 0.0736 3.2294 0.9786 C 0 0 0 0 0 0 0.1892 2.2030 0.0069 C 0 0 0 0 0 0 1.3636 2.1304 -0.7770 C 0 0 0 0 0 0 2.4094 3.0539 -0.5807 C 0 0 0 0 0 0 2.2937 4.0559 0.4016 C 0 0 0 0 0 0 1.1245 4.1437 1.1806 C 0 0 0 0 0 0 -0.7212 -0.2382 2.1857 O 0 0 0 0 0 0 0.8615 -3.2750 7.1712 H 0 0 0 0 0 0 1.1399 -4.9987 6.9510 H 0 0 0 0 0 0 2.5036 -3.8985 7.0619 H 0 0 0 0 0 0 2.1207 -4.5874 4.7105 H 0 0 0 0 0 0 3.0328 -2.3227 5.0738 H 0 0 0 0 0 0 1.4285 -1.6559 5.2217 H 0 0 0 0 0 0 2.6340 -2.9421 2.7141 H 0 0 0 0 0 0 2.2919 -1.2419 2.9603 H 0 0 0 0 0 0 -1.0073 -3.8836 2.6977 H 0 0 0 0 0 0 0.5968 -4.5748 2.5423 H 0 0 0 0 0 0 -0.3071 -5.0196 4.8003 H 0 0 0 0 0 0 -0.6402 -3.3276 5.0558 H 0 0 0 0 0 0 -0.4842 -2.6108 0.8615 H 0 0 0 0 0 0 1.2442 -2.4347 0.6524 H 0 0 0 0 0 0 -1.3539 -0.7401 -0.3664 H 0 0 0 0 0 0 0.2028 -0.3327 -1.0174 H 0 0 0 0 0 0 -2.7592 0.3725 -1.7301 H 0 0 0 0 0 0 -5.1461 0.9851 -1.5597 H 0 0 0 0 0 0 -5.9048 2.6173 0.1584 H 0 0 0 0 0 0 -4.2510 3.6580 1.6985 H 0 0 0 0 0 0 1.4708 1.3833 -1.5484 H 0 0 0 0 0 0 3.2999 3.0008 -1.1913 H 0 0 0 0 0 0 3.0941 4.7680 0.5480 H 0 0 0 0 0 0 1.0265 4.9224 1.9234 H 0 0 0 0 0 0 -1.0459 0.6355 1.9618 H 0 0 0 0 0 0 0.5690 -2.4600 2.6876 N 0 3 0 0 0 0 -0.0284 -1.7557 3.1212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 51 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03864353 > 8_R_25_7_10_9 > 51.1127 > 4.45659e-05 > 1 > 8_R_25_7_10_9 > 8_R_25_7_10_9 > ZINC03864353-2411 $$$$ ZINC03864354 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.8576 -1.0066 1.8252 C 0 0 0 0 0 0 -4.4948 -0.3877 2.1675 C 0 0 0 0 0 0 -4.3720 1.0469 1.6253 C 0 0 0 0 0 0 -2.9919 1.6536 1.9353 C 0 0 0 0 0 0 -1.9707 -0.5994 1.9409 C 0 0 0 0 0 0 -3.3338 -1.2396 1.6261 C 0 0 0 0 0 0 -0.5512 1.4027 1.5150 C 0 0 0 0 0 0 0.2907 0.9396 0.3152 C 0 0 2 0 0 0 0.6056 -0.0966 0.4525 H 0 0 0 0 0 0 1.5196 1.8230 0.0216 C 0 0 0 0 0 0 2.1554 1.4186 -1.2392 N 0 0 0 0 0 0 2.7003 0.1776 -1.3295 C 0 0 0 0 0 0 3.5272 -0.3439 -0.3081 C 0 0 0 0 0 0 4.0326 -1.6558 -0.4010 C 0 0 0 0 0 0 3.7146 -2.4598 -1.5123 C 0 0 0 0 0 0 2.9006 -1.9469 -2.5399 C 0 0 0 0 0 0 2.4039 -0.6327 -2.4549 C 0 0 0 0 0 0 1.4055 0.0011 -3.7717 S 0 0 0 0 0 0 1.6908 1.7362 -3.5704 C 0 0 0 0 0 0 2.0722 2.2546 -2.3067 C 0 0 0 0 0 0 2.3403 3.6375 -2.1872 C 0 0 0 0 0 0 2.2033 4.4895 -3.3010 C 0 0 0 0 0 0 1.7981 3.9685 -4.5447 C 0 0 0 0 0 0 1.5438 2.5906 -4.6793 C 0 0 0 0 0 0 -0.5535 1.0062 -0.8175 O 0 0 0 0 0 0 -6.0117 -1.0772 0.7474 H 0 0 0 0 0 0 -5.9509 -2.0127 2.2368 H 0 0 0 0 0 0 -6.6766 -0.4141 2.2358 H 0 0 0 0 0 0 -4.4170 -0.3518 3.2562 H 0 0 0 0 0 0 -5.1530 1.6756 2.0573 H 0 0 0 0 0 0 -4.5439 1.0531 0.5471 H 0 0 0 0 0 0 -2.8751 1.7898 3.0121 H 0 0 0 0 0 0 -2.9324 2.6448 1.4821 H 0 0 0 0 0 0 -1.1821 -1.2112 1.5008 H 0 0 0 0 0 0 -1.8016 -0.5962 3.0193 H 0 0 0 0 0 0 -3.3757 -2.2416 2.0574 H 0 0 0 0 0 0 -3.4394 -1.3721 0.5474 H 0 0 0 0 0 0 -0.0665 1.1707 2.4649 H 0 0 0 0 0 0 -0.6431 2.4894 1.4695 H 0 0 0 0 0 0 1.2005 2.8652 -0.0217 H 0 0 0 0 0 0 2.2353 1.7724 0.8431 H 0 0 0 0 0 0 3.8006 0.2568 0.5456 H 0 0 0 0 0 0 4.6741 -2.0449 0.3773 H 0 0 0 0 0 0 4.1073 -3.4645 -1.5860 H 0 0 0 0 0 0 2.6692 -2.5562 -3.4018 H 0 0 0 0 0 0 2.6661 4.0575 -1.2475 H 0 0 0 0 0 0 2.4148 5.5451 -3.2034 H 0 0 0 0 0 0 1.6959 4.6224 -5.3997 H 0 0 0 0 0 0 1.2504 2.1863 -5.6373 H 0 0 0 0 0 0 0.0306 0.9621 -1.5765 H 0 0 0 0 0 0 -1.8989 0.7903 1.4176 N 0 3 0 0 0 0 -2.0007 0.7383 0.4038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 51 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03864354 > 8_S_25_7_10_9 > 51.1126 > 6.65652e-05 > 1 > 8_S_25_7_10_9 > 8_S_25_7_10_9 > ZINC03864354-2412 $$$$ ZINC03864356 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.9326 -2.9912 3.6213 C 0 0 0 0 0 0 -3.1295 -2.3240 3.9452 C 0 0 0 0 0 0 -3.2032 -0.9224 3.8379 C 0 0 0 0 0 0 -2.0820 -0.1896 3.4055 C 0 0 0 0 0 0 -0.8788 -0.8539 3.0560 C 0 0 0 0 0 0 -0.8126 -2.2609 3.1772 C 0 0 0 0 0 0 0.1675 -0.1310 2.5786 N 0 0 0 0 0 0 0.5271 1.0654 3.1123 C 0 0 0 0 0 0 1.8839 1.4138 3.3028 C 0 0 0 0 0 0 2.2300 2.6789 3.8172 C 0 0 0 0 0 0 1.2246 3.6078 4.1471 C 0 0 0 0 0 0 -0.1303 3.2660 3.9764 C 0 0 0 0 0 0 -0.4782 1.9984 3.4729 C 0 0 0 0 0 0 -2.1883 1.5742 3.3045 S 0 0 0 0 0 0 0.8548 -0.5954 1.3665 C 0 0 0 0 0 0 -0.1017 -0.5645 0.1578 C 0 0 2 0 0 0 -0.9269 -1.2602 0.3226 H 0 0 0 0 0 0 0.5722 -0.8508 -1.1931 C 0 0 0 0 0 0 -1.4689 -1.2519 -2.5572 C 0 0 0 0 0 0 -2.2340 -0.9689 -3.8655 C 0 0 0 0 0 0 -1.6126 -1.6645 -5.0898 C 0 0 0 0 0 0 -0.3133 -1.0233 -5.5956 C 0 0 0 0 0 0 0.7799 -0.8736 -4.5252 C 0 0 0 0 0 0 0.4276 0.1837 -3.4619 C 0 0 0 0 0 0 -0.6256 0.7464 0.0711 O 0 0 0 0 0 0 -1.8722 -4.0657 3.7235 H 0 0 0 0 0 0 -3.9870 -2.8843 4.2915 H 0 0 0 0 0 0 -4.1153 -0.4068 4.1023 H 0 0 0 0 0 0 0.0977 -2.7952 2.9524 H 0 0 0 0 0 0 2.6716 0.7130 3.0707 H 0 0 0 0 0 0 3.2693 2.9366 3.9649 H 0 0 0 0 0 0 1.4908 4.5774 4.5445 H 0 0 0 0 0 0 -0.9036 3.9708 4.2461 H 0 0 0 0 0 0 1.2549 -1.5991 1.5155 H 0 0 0 0 0 0 1.7195 0.0321 1.1465 H 0 0 0 0 0 0 1.5252 -0.3199 -1.2117 H 0 0 0 0 0 0 0.8102 -1.9093 -1.3104 H 0 0 0 0 0 0 -1.1506 -2.2958 -2.5482 H 0 0 0 0 0 0 -2.1655 -1.1470 -1.7237 H 0 0 0 0 0 0 -2.3764 0.0991 -4.0371 H 0 0 0 0 0 0 -3.2415 -1.3731 -3.7496 H 0 0 0 0 0 0 -2.3374 -1.6506 -5.9063 H 0 0 0 0 0 0 -1.4447 -2.7212 -4.8747 H 0 0 0 0 0 0 -0.5330 -0.0504 -6.0393 H 0 0 0 0 0 0 0.0745 -1.6311 -6.4154 H 0 0 0 0 0 0 1.6871 -0.5468 -5.0371 H 0 0 0 0 0 0 1.0305 -1.8357 -4.0761 H 0 0 0 0 0 0 -0.1648 0.9811 -3.9137 H 0 0 0 0 0 0 1.3384 0.6855 -3.1316 H 0 0 0 0 0 0 -0.8126 1.0084 0.9743 H 0 0 0 0 0 0 -0.3076 -0.3562 -2.2845 N 0 3 0 0 0 0 -0.6975 0.4590 -1.8096 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 51 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03864356 > 16_R_25_18_15_17 > 57.3826 > 8.19419e-05 > 1 > 16_R_25_18_15_17 > 16_R_25_18_15_17 > ZINC03864356-2413 $$$$ ZINC03864359 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.6122 4.0941 -0.3317 C 0 0 0 0 0 0 -1.3635 3.2454 -0.2049 C 0 0 0 0 0 0 -1.4611 1.8421 -0.1581 C 0 0 0 0 0 0 -0.3000 1.0547 -0.0435 C 0 0 0 0 0 0 0.9794 1.6625 0.0245 C 0 0 0 0 0 0 1.0687 3.0719 -0.0249 C 0 0 0 0 0 0 -0.0972 3.8570 -0.1399 C 0 0 0 0 0 0 2.4230 3.7512 0.0452 C 0 0 0 0 0 0 2.1601 0.9583 0.1362 O 0 0 0 0 0 0 2.0988 -0.4563 0.2004 C 0 0 0 0 0 0 3.5491 -0.9409 0.3250 C 0 0 1 0 0 0 4.0571 -0.3565 1.0947 H 0 0 0 0 0 0 3.6647 -2.4447 0.6283 C 0 0 0 0 0 0 5.1154 -4.3118 -0.1421 C 0 0 0 0 0 0 6.5371 -4.6627 -0.6105 C 0 0 0 0 0 0 7.5531 -4.3093 0.3837 N 0 0 0 0 0 0 7.4561 -2.9516 0.9228 C 0 0 0 0 0 0 6.0304 -2.6170 1.3923 C 0 0 0 0 0 0 8.6796 -5.0538 0.5517 C 0 0 0 0 0 0 9.2388 -5.1891 1.8440 C 0 0 0 0 0 0 10.4025 -5.9551 2.0512 C 0 0 0 0 0 0 11.0266 -6.5970 0.9663 C 0 0 0 0 0 0 10.4839 -6.4705 -0.3255 C 0 0 0 0 0 0 9.3208 -5.7060 -0.5367 C 0 0 0 0 0 0 8.8398 -5.5893 -1.7990 F 0 0 0 0 0 0 4.1963 -0.7398 -0.9186 O 0 0 0 0 0 0 -2.8183 4.3070 -1.3810 H 0 0 0 0 0 0 -3.4783 3.5844 0.0915 H 0 0 0 0 0 0 -2.4929 5.0425 0.1933 H 0 0 0 0 0 0 -2.4291 1.3644 -0.2111 H 0 0 0 0 0 0 -0.4278 -0.0155 -0.0118 H 0 0 0 0 0 0 -0.0225 4.9346 -0.1793 H 0 0 0 0 0 0 3.0400 3.4507 -0.8015 H 0 0 0 0 0 0 2.3280 4.8373 0.0261 H 0 0 0 0 0 0 2.9377 3.4737 0.9651 H 0 0 0 0 0 0 1.5286 -0.7576 1.0812 H 0 0 0 0 0 0 1.6168 -0.8784 -0.6838 H 0 0 0 0 0 0 3.3821 -2.6718 1.6579 H 0 0 0 0 0 0 2.9569 -2.9762 -0.0110 H 0 0 0 0 0 0 4.8174 -4.9818 0.6665 H 0 0 0 0 0 0 4.4191 -4.4783 -0.9658 H 0 0 0 0 0 0 6.7650 -4.1455 -1.5448 H 0 0 0 0 0 0 6.5807 -5.7314 -0.8320 H 0 0 0 0 0 0 7.7622 -2.2546 0.1400 H 0 0 0 0 0 0 8.1574 -2.7946 1.7436 H 0 0 0 0 0 0 5.9884 -1.5665 1.6820 H 0 0 0 0 0 0 5.7904 -3.2008 2.2829 H 0 0 0 0 0 0 8.7734 -4.7229 2.6989 H 0 0 0 0 0 0 10.8165 -6.0542 3.0450 H 0 0 0 0 0 0 11.9205 -7.1850 1.1230 H 0 0 0 0 0 0 10.9619 -6.9568 -1.1633 H 0 0 0 0 0 0 3.9438 0.1283 -1.2279 H 0 0 0 0 0 0 5.0408 -2.9068 0.3252 N 0 3 0 0 0 0 5.2875 -2.3198 -0.4685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864359 > 11_R_26_10_13_12 > 47.8727 > 9.72562e-05 > 1 > 11_R_26_10_13_12 > 11_R_26_10_13_12 > ZINC03864359-2414 $$$$ ZINC03864360 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.9542 -2.6541 -4.2677 C 0 0 0 0 0 0 2.1690 -1.8907 -3.2208 C 0 0 0 0 0 0 2.1085 -0.4851 -3.2641 C 0 0 0 0 0 0 1.3812 0.2230 -2.2889 C 0 0 0 0 0 0 0.7031 -0.4676 -1.2526 C 0 0 0 0 0 0 0.7704 -1.8787 -1.2153 C 0 0 0 0 0 0 1.5004 -2.5841 -2.1942 C 0 0 0 0 0 0 0.0558 -2.6455 -0.1190 C 0 0 0 0 0 0 -0.0274 0.1562 -0.2629 O 0 0 0 0 0 0 -0.1235 1.5701 -0.2842 C 0 0 0 0 0 0 -0.9918 1.9569 0.9200 C 0 0 2 0 0 0 -1.8825 1.3256 0.9373 H 0 0 0 0 0 0 -1.3865 3.4436 0.9342 C 0 0 0 0 0 0 -3.2718 3.4562 2.5610 C 0 0 0 0 0 0 -3.6265 3.6977 4.0368 C 0 0 0 0 0 0 -3.2613 5.0448 4.4808 N 0 0 0 0 0 0 -1.8967 5.4637 4.1543 C 0 0 0 0 0 0 -1.5500 5.2129 2.6766 C 0 0 0 0 0 0 -4.0032 5.7214 5.3990 C 0 0 0 0 0 0 -4.1228 7.1274 5.2984 C 0 0 0 0 0 0 -4.8857 7.8563 6.2314 C 0 0 0 0 0 0 -5.5404 7.1886 7.2823 C 0 0 0 0 0 0 -5.4296 5.7908 7.3971 C 0 0 0 0 0 0 -4.6682 5.0587 6.4665 C 0 0 0 0 0 0 -4.5672 3.7155 6.6224 F 0 0 0 0 0 0 -0.2410 1.7399 2.1012 O 0 0 0 0 0 0 3.9716 -2.8338 -3.9192 H 0 0 0 0 0 0 2.4885 -3.6177 -4.4771 H 0 0 0 0 0 0 3.0056 -2.0972 -5.2039 H 0 0 0 0 0 0 2.6218 0.0552 -4.0467 H 0 0 0 0 0 0 1.3654 1.2984 -2.3658 H 0 0 0 0 0 0 1.5498 -3.6634 -2.1594 H 0 0 0 0 0 0 -1.0105 -2.4195 -0.1331 H 0 0 0 0 0 0 0.1741 -3.7225 -0.2409 H 0 0 0 0 0 0 0.4558 -2.3696 0.8566 H 0 0 0 0 0 0 0.8602 2.0407 -0.2282 H 0 0 0 0 0 0 -0.6067 1.8895 -1.2095 H 0 0 0 0 0 0 -0.5023 4.0333 0.6844 H 0 0 0 0 0 0 -2.1346 3.6700 0.1722 H 0 0 0 0 0 0 -3.9285 4.0525 1.9247 H 0 0 0 0 0 0 -3.4597 2.4102 2.3162 H 0 0 0 0 0 0 -3.1195 2.9679 4.6716 H 0 0 0 0 0 0 -4.6976 3.5327 4.1727 H 0 0 0 0 0 0 -1.2109 4.9066 4.7956 H 0 0 0 0 0 0 -1.7309 6.5149 4.3946 H 0 0 0 0 0 0 -0.4914 5.4265 2.5187 H 0 0 0 0 0 0 -2.1120 5.9006 2.0421 H 0 0 0 0 0 0 -3.6464 7.6662 4.4936 H 0 0 0 0 0 0 -4.9725 8.9301 6.1399 H 0 0 0 0 0 0 -6.1259 7.7464 8.0001 H 0 0 0 0 0 0 -5.9257 5.2734 8.2052 H 0 0 0 0 0 0 0.1899 0.8923 2.0063 H 0 0 0 0 0 0 -1.8583 3.8147 2.2900 N 0 3 0 0 0 0 -1.2875 3.2135 2.8801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864360 > 11_S_26_10_13_12 > 47.8283 > 8.15644e-05 > 1 > 11_S_26_10_13_12 > 11_S_26_10_13_12 > ZINC03864360-2415 $$$$ ZINC03864361 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.9679 1.9635 -0.2773 C 0 0 0 0 0 0 2.6022 1.3107 -0.2040 C 0 0 0 0 0 0 2.4873 -0.0900 -0.2848 C 0 0 0 0 0 0 1.2203 -0.6960 -0.2203 C 0 0 0 0 0 0 0.0608 0.0929 -0.0762 C 0 0 0 0 0 0 0.1608 1.5003 0.0036 C 0 0 0 0 0 0 1.4439 2.1019 -0.0622 C 0 0 0 0 0 0 -1.0147 2.2087 0.1412 O 0 0 0 0 0 0 -0.9451 3.6210 0.2368 C 0 0 0 0 0 0 -2.3919 4.1095 0.3850 C 0 0 1 0 0 0 -2.8961 3.5099 1.1454 H 0 0 0 0 0 0 -2.4980 5.6064 0.7235 C 0 0 0 0 0 0 -3.9472 7.4965 0.0084 C 0 0 0 0 0 0 -5.3714 7.8639 -0.4393 C 0 0 0 0 0 0 -6.3802 7.4925 0.5557 N 0 0 0 0 0 0 -6.2843 6.1225 1.0631 C 0 0 0 0 0 0 -4.8561 5.7714 1.5123 C 0 0 0 0 0 0 -7.5019 8.2376 0.7505 C 0 0 0 0 0 0 -8.0491 8.3460 2.0504 C 0 0 0 0 0 0 -9.2077 9.1120 2.2851 C 0 0 0 0 0 0 -9.8385 9.7808 1.2206 C 0 0 0 0 0 0 -9.3076 9.6812 -0.0785 C 0 0 0 0 0 0 -8.1497 8.9169 -0.3172 C 0 0 0 0 0 0 -7.6802 8.8268 -1.5860 F 0 0 0 0 0 0 -3.0506 3.9398 -0.8573 O 0 0 0 0 0 0 -1.2972 -0.5792 -0.0078 C 0 0 0 0 0 0 4.1928 2.2531 -1.3041 H 0 0 0 0 0 0 4.0103 2.8542 0.3500 H 0 0 0 0 0 0 4.7469 1.2795 0.0619 H 0 0 0 0 0 0 3.3682 -0.7066 -0.3973 H 0 0 0 0 0 0 1.1462 -1.7723 -0.2831 H 0 0 0 0 0 0 1.5708 3.1714 -0.0079 H 0 0 0 0 0 0 -0.3658 3.8994 1.1192 H 0 0 0 0 0 0 -0.4687 4.0606 -0.6419 H 0 0 0 0 0 0 -2.2054 5.8087 1.7554 H 0 0 0 0 0 0 -1.7935 6.1492 0.0902 H 0 0 0 0 0 0 -3.6391 8.1468 0.8292 H 0 0 0 0 0 0 -3.2574 7.6787 -0.8176 H 0 0 0 0 0 0 -5.6098 7.3689 -1.3829 H 0 0 0 0 0 0 -5.4122 8.9375 -0.6362 H 0 0 0 0 0 0 -6.6005 5.4447 0.2677 H 0 0 0 0 0 0 -6.9790 5.9500 1.8865 H 0 0 0 0 0 0 -4.8162 4.7144 1.7778 H 0 0 0 0 0 0 -4.6056 6.3339 2.4137 H 0 0 0 0 0 0 -7.5784 7.8586 2.8904 H 0 0 0 0 0 0 -9.6125 9.1902 3.2846 H 0 0 0 0 0 0 -10.7284 10.3688 1.3984 H 0 0 0 0 0 0 -9.7908 10.1883 -0.9008 H 0 0 0 0 0 0 -2.8046 3.0779 -1.1885 H 0 0 0 0 0 0 -1.9203 -0.2563 -0.8417 H 0 0 0 0 0 0 -1.2092 -1.6651 -0.0517 H 0 0 0 0 0 0 -1.8013 -0.3189 0.9229 H 0 0 0 0 0 0 -3.8747 6.0810 0.4432 N 0 3 0 0 0 0 -4.1310 5.5132 -0.3613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864361 > 10_R_25_9_12_11 > 49.5478 > 0.000102467 > 1 > 10_R_25_9_12_11 > 10_R_25_9_12_11 > ZINC03864361-2416 $$$$ ZINC03864362 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.3930 -4.4674 0.2646 C 0 0 0 0 0 0 0.2874 -2.9591 0.1604 C 0 0 0 0 0 0 0.3613 -2.1673 1.3219 C 0 0 0 0 0 0 0.2610 -0.7683 1.2262 C 0 0 0 0 0 0 0.0849 -0.1518 -0.0295 C 0 0 0 0 0 0 0.0071 -0.9343 -1.2037 C 0 0 0 0 0 0 0.1091 -2.3451 -1.0962 C 0 0 0 0 0 0 -0.1656 -0.2643 -2.3969 O 0 0 0 0 0 0 -0.2619 -1.0230 -3.5901 C 0 0 0 0 0 0 -0.4519 -0.0086 -4.7253 C 0 0 2 0 0 0 -1.2254 0.7074 -4.4405 H 0 0 0 0 0 0 -0.7946 -0.6614 -6.0753 C 0 0 0 0 0 0 -1.6772 1.2747 -7.3693 C 0 0 0 0 0 0 -1.2861 2.3644 -8.3802 C 0 0 0 0 0 0 -0.7556 1.8012 -9.6238 N 0 0 0 0 0 0 0.2879 0.7874 -9.4576 C 0 0 0 0 0 0 -0.1110 -0.2953 -8.4400 C 0 0 0 0 0 0 -0.9711 2.3965 -10.8282 C 0 0 0 0 0 0 -1.1264 1.5951 -11.9835 C 0 0 0 0 0 0 -1.3534 2.1809 -13.2441 C 0 0 0 0 0 0 -1.4268 3.5801 -13.3686 C 0 0 0 0 0 0 -1.2725 4.3910 -12.2294 C 0 0 0 0 0 0 -1.0457 3.8094 -10.9676 C 0 0 0 0 0 0 -0.8804 4.6241 -9.8964 F 0 0 0 0 0 0 0.7716 0.6775 -4.9217 O 0 0 0 0 0 0 -0.0220 1.3589 -0.1126 C 0 0 0 0 0 0 -0.6006 -4.9116 0.3285 H 0 0 0 0 0 0 0.9030 -4.8849 -0.6039 H 0 0 0 0 0 0 0.9545 -4.7594 1.1530 H 0 0 0 0 0 0 0.4946 -2.6272 2.2913 H 0 0 0 0 0 0 0.3199 -0.1720 2.1256 H 0 0 0 0 0 0 0.0540 -2.9840 -1.9631 H 0 0 0 0 0 0 0.6291 -1.6331 -3.7517 H 0 0 0 0 0 0 -1.1280 -1.6849 -3.5333 H 0 0 0 0 0 0 -0.1372 -1.5218 -6.2144 H 0 0 0 0 0 0 -1.8158 -1.0468 -6.0896 H 0 0 0 0 0 0 -2.5586 0.7409 -7.7295 H 0 0 0 0 0 0 -1.9574 1.7471 -6.4271 H 0 0 0 0 0 0 -0.5368 3.0301 -7.9470 H 0 0 0 0 0 0 -2.1628 2.9815 -8.5888 H 0 0 0 0 0 0 1.1974 1.2916 -9.1249 H 0 0 0 0 0 0 0.5464 0.3176 -10.4077 H 0 0 0 0 0 0 0.7441 -0.9504 -8.2645 H 0 0 0 0 0 0 -0.9086 -0.9159 -8.8526 H 0 0 0 0 0 0 -1.0922 0.5184 -11.9176 H 0 0 0 0 0 0 -1.4750 1.5562 -14.1181 H 0 0 0 0 0 0 -1.6002 4.0319 -14.3356 H 0 0 0 0 0 0 -1.3225 5.4662 -12.3198 H 0 0 0 0 0 0 1.1066 0.9040 -4.0559 H 0 0 0 0 0 0 0.7923 1.7623 -0.7143 H 0 0 0 0 0 0 -0.9678 1.6461 -0.5721 H 0 0 0 0 0 0 0.0268 1.8188 0.8749 H 0 0 0 0 0 0 -0.5641 0.3154 -7.1668 N 0 3 0 0 0 0 0.2198 0.8523 -6.8025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864362 > 10_S_25_9_12_11 > 49.5066 > 0.000123638 > 1 > 10_S_25_9_12_11 > 10_S_25_9_12_11 > ZINC03864362-2417 $$$$ ZINC03864363 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.5615 -0.8130 3.4410 C 0 0 0 0 0 0 1.6276 0.0041 4.1459 C 0 0 0 0 0 0 2.1824 -0.4766 5.3496 C 0 0 0 0 0 0 3.1550 0.2765 6.0323 C 0 0 0 0 0 0 3.5707 1.5189 5.5198 C 0 0 0 0 0 0 3.0230 2.0094 4.3168 C 0 0 0 0 0 0 2.0628 1.2422 3.6175 C 0 0 0 0 0 0 1.5440 1.7085 2.4382 O 0 0 0 0 0 0 2.2555 1.2556 1.2999 C 0 0 0 0 0 0 1.5435 1.8453 0.0766 C 0 0 1 0 0 0 1.3870 2.9142 0.2337 H 0 0 0 0 0 0 2.2979 1.5981 -1.2412 C 0 0 0 0 0 0 1.6757 0.9514 -3.5602 C 0 0 0 0 0 0 0.5803 1.0845 -4.6308 C 0 0 0 0 0 0 0.2968 2.4820 -4.9656 N 0 0 0 0 0 0 0.0780 3.3685 -3.8211 C 0 0 0 0 0 0 1.1841 3.2283 -2.7618 C 0 0 0 0 0 0 -0.0574 2.8586 -6.2242 C 0 0 0 0 0 0 0.3603 4.1166 -6.7184 C 0 0 0 0 0 0 0.0125 4.5340 -8.0179 C 0 0 0 0 0 0 -0.7615 3.6986 -8.8435 C 0 0 0 0 0 0 -1.1864 2.4454 -8.3658 C 0 0 0 0 0 0 -0.8406 2.0244 -7.0678 C 0 0 0 0 0 0 -1.2868 0.8194 -6.6346 F 0 0 0 0 0 0 0.2881 1.2041 -0.0599 O 0 0 0 0 0 0 3.4680 3.3615 3.7930 C 0 0 0 0 0 0 1.0035 -1.4091 2.6433 H 0 0 0 0 0 0 0.0672 -1.4913 4.1374 H 0 0 0 0 0 0 -0.2040 -0.1657 3.0135 H 0 0 0 0 0 0 1.8609 -1.4227 5.7615 H 0 0 0 0 0 0 3.5741 -0.0940 6.9572 H 0 0 0 0 0 0 4.3080 2.0947 6.0610 H 0 0 0 0 0 0 2.2911 0.1656 1.2550 H 0 0 0 0 0 0 3.2852 1.6145 1.3458 H 0 0 0 0 0 0 3.1875 2.2255 -1.3209 H 0 0 0 0 0 0 2.6480 0.5639 -1.2439 H 0 0 0 0 0 0 2.6413 1.2350 -3.9829 H 0 0 0 0 0 0 1.7546 -0.0953 -3.2614 H 0 0 0 0 0 0 -0.3421 0.6114 -4.2876 H 0 0 0 0 0 0 0.8926 0.5380 -5.5234 H 0 0 0 0 0 0 -0.8903 3.1203 -3.3818 H 0 0 0 0 0 0 -0.0011 4.4116 -4.1308 H 0 0 0 0 0 0 0.9182 3.8250 -1.8886 H 0 0 0 0 0 0 2.1192 3.6354 -3.1509 H 0 0 0 0 0 0 0.9693 4.7725 -6.1154 H 0 0 0 0 0 0 0.3426 5.4960 -8.3847 H 0 0 0 0 0 0 -1.0303 4.0175 -9.8412 H 0 0 0 0 0 0 -1.7855 1.8019 -8.9934 H 0 0 0 0 0 0 -0.1080 1.1845 0.8092 H 0 0 0 0 0 0 2.6297 3.9017 3.3529 H 0 0 0 0 0 0 3.8714 3.9774 4.5974 H 0 0 0 0 0 0 4.2427 3.2391 3.0368 H 0 0 0 0 0 0 1.3783 1.8061 -2.3858 N 0 3 0 0 0 0 0.4927 1.4824 -2.0036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864363 > 10_R_25_9_12_11 > 49.4963 > 5.24622e-05 > 1 > 10_R_25_9_12_11 > 10_R_25_9_12_11 > ZINC03864363-2418 $$$$ ZINC03864364 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.1195 -0.5397 3.9516 C 0 0 0 0 0 0 -2.8583 0.7664 3.7312 C 0 0 0 0 0 0 -3.6405 1.3039 4.7739 C 0 0 0 0 0 0 -4.3497 2.5033 4.5809 C 0 0 0 0 0 0 -4.2884 3.1658 3.3414 C 0 0 0 0 0 0 -3.5096 2.6374 2.2914 C 0 0 0 0 0 0 -2.7770 1.4441 2.4927 C 0 0 0 0 0 0 -2.0016 0.9333 1.4850 O 0 0 0 0 0 0 -0.6825 1.4500 1.4818 C 0 0 0 0 0 0 0.0417 0.7922 0.3013 C 0 0 2 0 0 0 -0.1223 -0.2866 0.3357 H 0 0 0 0 0 0 1.5466 1.1084 0.2610 C 0 0 0 0 0 0 2.3909 -0.6362 -1.3026 C 0 0 0 0 0 0 2.7556 -0.9045 -2.7713 C 0 0 0 0 0 0 3.7936 0.0063 -3.2593 N 0 0 0 0 0 0 3.5597 1.4262 -2.9879 C 0 0 0 0 0 0 3.1897 1.6832 -1.5170 C 0 0 0 0 0 0 4.7245 -0.3910 -4.1687 C 0 0 0 0 0 0 6.0360 0.1345 -4.0980 C 0 0 0 0 0 0 7.0228 -0.2588 -5.0229 C 0 0 0 0 0 0 6.7114 -1.1842 -6.0355 C 0 0 0 0 0 0 5.4111 -1.7145 -6.1204 C 0 0 0 0 0 0 4.4220 -1.3241 -5.1978 C 0 0 0 0 0 0 3.1746 -1.8402 -5.3245 F 0 0 0 0 0 0 -0.5018 1.3099 -0.8997 O 0 0 0 0 0 0 -3.4797 3.3550 0.9553 C 0 0 0 0 0 0 -1.0816 -0.3478 4.2212 H 0 0 0 0 0 0 -2.5791 -1.1166 4.7550 H 0 0 0 0 0 0 -2.1408 -1.1538 3.0512 H 0 0 0 0 0 0 -3.7072 0.7966 5.7259 H 0 0 0 0 0 0 -4.9519 2.9096 5.3814 H 0 0 0 0 0 0 -4.8498 4.0786 3.2011 H 0 0 0 0 0 0 -0.1864 1.1919 2.4190 H 0 0 0 0 0 0 -0.6772 2.5383 1.3981 H 0 0 0 0 0 0 1.6764 2.1731 0.4650 H 0 0 0 0 0 0 2.0920 0.5755 1.0420 H 0 0 0 0 0 0 3.2223 -0.9305 -0.6595 H 0 0 0 0 0 0 1.5413 -1.2621 -1.0268 H 0 0 0 0 0 0 1.8719 -0.8033 -3.4047 H 0 0 0 0 0 0 3.0868 -1.9408 -2.8679 H 0 0 0 0 0 0 2.7505 1.7643 -3.6383 H 0 0 0 0 0 0 4.4241 2.0344 -3.2584 H 0 0 0 0 0 0 2.9079 2.7310 -1.3993 H 0 0 0 0 0 0 4.0604 1.5140 -0.8808 H 0 0 0 0 0 0 6.3102 0.8331 -3.3224 H 0 0 0 0 0 0 8.0225 0.1471 -4.9544 H 0 0 0 0 0 0 7.4673 -1.4869 -6.7471 H 0 0 0 0 0 0 5.1648 -2.4213 -6.8992 H 0 0 0 0 0 0 -1.4522 1.2851 -0.8059 H 0 0 0 0 0 0 -3.4641 2.6414 0.1318 H 0 0 0 0 0 0 -4.3633 3.9820 0.8305 H 0 0 0 0 0 0 -2.5989 3.9924 0.8848 H 0 0 0 0 0 0 2.0801 0.7980 -1.0872 N 0 3 0 0 0 0 1.2830 1.0149 -1.6814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864364 > 10_S_25_9_12_11 > 49.4548 > 7.40938e-05 > 1 > 10_S_25_9_12_11 > 10_S_25_9_12_11 > ZINC03864364-2419 $$$$ ZINC03864365 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.5484 9.7755 0.2410 C 0 0 0 0 0 0 3.2646 8.2839 0.2142 C 0 0 0 0 0 0 1.9420 7.8273 0.3827 C 0 0 0 0 0 0 1.6517 6.4503 0.3616 C 0 0 0 0 0 0 2.6882 5.5043 0.1702 C 0 0 0 0 0 0 4.0076 5.9681 0.0026 C 0 0 0 0 0 0 4.3058 7.3467 0.0227 C 0 0 0 0 0 0 5.7427 7.8026 -0.1621 C 0 0 0 0 0 0 2.4988 4.1399 0.1345 O 0 0 0 0 0 0 1.1841 3.6392 0.3088 C 0 0 0 0 0 0 1.2941 2.1110 0.2241 C 0 0 1 0 0 0 2.1218 1.7762 0.8524 H 0 0 0 0 0 0 -0.0044 1.3842 0.6146 C 0 0 0 0 0 0 -1.2820 -0.5680 -0.2460 C 0 0 0 0 0 0 -1.1377 -1.9436 -0.9175 C 0 0 0 0 0 0 -0.3031 -2.8590 -0.1359 N 0 0 0 0 0 0 0.9798 -2.3113 0.3088 C 0 0 0 0 0 0 0.8192 -0.9387 0.9835 C 0 0 0 0 0 0 -0.5457 -4.1974 -0.1028 C 0 0 0 0 0 0 -0.2898 -4.9226 1.0846 C 0 0 0 0 0 0 -0.5331 -6.3083 1.1515 C 0 0 0 0 0 0 -1.0353 -6.9912 0.0290 C 0 0 0 0 0 0 -1.2931 -6.2845 -1.1599 C 0 0 0 0 0 0 -1.0515 -4.8995 -1.2308 C 0 0 0 0 0 0 -1.2915 -4.2567 -2.4003 F 0 0 0 0 0 0 1.5542 1.7542 -1.1217 O 0 0 0 0 0 0 3.9896 10.0982 -0.7024 H 0 0 0 0 0 0 2.6373 10.3537 0.3972 H 0 0 0 0 0 0 4.2398 10.0192 1.0480 H 0 0 0 0 0 0 1.1391 8.5356 0.5293 H 0 0 0 0 0 0 0.6233 6.1544 0.4947 H 0 0 0 0 0 0 4.8021 5.2510 -0.1431 H 0 0 0 0 0 0 5.8309 8.4422 -1.0407 H 0 0 0 0 0 0 6.0810 8.3636 0.7094 H 0 0 0 0 0 0 6.4177 6.9571 -0.2965 H 0 0 0 0 0 0 0.5018 4.0284 -0.4496 H 0 0 0 0 0 0 0.8097 3.9317 1.2916 H 0 0 0 0 0 0 -0.8406 1.9047 0.1435 H 0 0 0 0 0 0 -0.1817 1.4246 1.6908 H 0 0 0 0 0 0 -1.9011 -0.6574 0.6486 H 0 0 0 0 0 0 -1.8034 0.1066 -0.9273 H 0 0 0 0 0 0 -0.7018 -1.8337 -1.9127 H 0 0 0 0 0 0 -2.1326 -2.3700 -1.0629 H 0 0 0 0 0 0 1.6298 -2.2221 -0.5640 H 0 0 0 0 0 0 1.4942 -2.9938 0.9869 H 0 0 0 0 0 0 1.8072 -0.5293 1.1969 H 0 0 0 0 0 0 0.3120 -1.0579 1.9428 H 0 0 0 0 0 0 0.0794 -4.4240 1.9676 H 0 0 0 0 0 0 -0.3377 -6.8494 2.0669 H 0 0 0 0 0 0 -1.2221 -8.0551 0.0780 H 0 0 0 0 0 0 -1.6737 -6.8046 -2.0268 H 0 0 0 0 0 0 2.2242 2.3535 -1.4460 H 0 0 0 0 0 0 0.0430 -0.0135 0.1213 N 0 3 0 0 0 0 0.5687 0.0887 -0.7439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864365 > 11_R_26_10_13_12 > 49.3757 > 5.35409e-05 > 1 > 11_R_26_10_13_12 > 11_R_26_10_13_12 > ZINC03864365-2420 $$$$ ZINC03864366 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.4156 -1.4181 7.5800 C 0 0 0 0 0 0 1.8238 -1.1719 6.2033 C 0 0 0 0 0 0 2.5475 -1.5613 5.0584 C 0 0 0 0 0 0 2.0219 -1.3443 3.7709 C 0 0 0 0 0 0 0.7560 -0.7302 3.6100 C 0 0 0 0 0 0 0.0384 -0.3438 4.7589 C 0 0 0 0 0 0 0.5589 -0.5582 6.0522 C 0 0 0 0 0 0 -0.2490 -0.1258 7.2634 C 0 0 0 0 0 0 0.1635 -0.4775 2.3919 O 0 0 0 0 0 0 0.8545 -0.8628 1.2157 C 0 0 0 0 0 0 -0.0457 -0.4604 0.0399 C 0 0 2 0 0 0 -1.0659 -0.7951 0.2385 H 0 0 0 0 0 0 0.4427 -1.0014 -1.3147 C 0 0 0 0 0 0 -1.5877 -0.7374 -2.7323 C 0 0 0 0 0 0 -2.2771 0.1977 -3.7385 C 0 0 0 0 0 0 -1.4458 0.4521 -4.9172 N 0 0 0 0 0 0 -0.0646 0.8488 -4.6358 C 0 0 0 0 0 0 0.6146 -0.0901 -3.6240 C 0 0 0 0 0 0 -1.9894 0.6271 -6.1522 C 0 0 0 0 0 0 -1.2919 0.1636 -7.2923 C 0 0 0 0 0 0 -1.8290 0.3272 -8.5840 C 0 0 0 0 0 0 -3.0737 0.9598 -8.7553 C 0 0 0 0 0 0 -3.7788 1.4281 -7.6316 C 0 0 0 0 0 0 -3.2455 1.2663 -6.3388 C 0 0 0 0 0 0 -3.9441 1.7499 -5.2821 F 0 0 0 0 0 0 -0.0301 0.9513 -0.0744 O 0 0 0 0 0 0 1.7643 -2.0671 8.1660 H 0 0 0 0 0 0 3.3928 -1.8974 7.5159 H 0 0 0 0 0 0 2.5408 -0.4774 8.1166 H 0 0 0 0 0 0 3.5152 -2.0308 5.1632 H 0 0 0 0 0 0 2.6164 -1.6607 2.9287 H 0 0 0 0 0 0 -0.9280 0.1243 4.6420 H 0 0 0 0 0 0 -0.4715 -0.9823 7.9003 H 0 0 0 0 0 0 0.3047 0.6072 7.8506 H 0 0 0 0 0 0 -1.1966 0.3278 6.9723 H 0 0 0 0 0 0 1.0033 -1.9442 1.2175 H 0 0 0 0 0 0 1.8317 -0.3805 1.1475 H 0 0 0 0 0 0 1.5219 -0.8470 -1.3742 H 0 0 0 0 0 0 0.2787 -2.0770 -1.4027 H 0 0 0 0 0 0 -1.5315 -1.7450 -3.1484 H 0 0 0 0 0 0 -2.1977 -0.8019 -1.8305 H 0 0 0 0 0 0 -2.5177 1.1515 -3.2644 H 0 0 0 0 0 0 -3.2292 -0.2470 -4.0366 H 0 0 0 0 0 0 -0.0802 1.8676 -4.2435 H 0 0 0 0 0 0 0.5331 0.8969 -5.5473 H 0 0 0 0 0 0 1.5911 0.3191 -3.3595 H 0 0 0 0 0 0 0.7911 -1.0646 -4.0832 H 0 0 0 0 0 0 -0.3430 -0.3408 -7.1921 H 0 0 0 0 0 0 -1.2874 -0.0361 -9.4463 H 0 0 0 0 0 0 -3.4875 1.0872 -9.7461 H 0 0 0 0 0 0 -4.7325 1.9195 -7.7574 H 0 0 0 0 0 0 -0.1298 1.3047 0.8079 H 0 0 0 0 0 0 -0.2220 -0.2562 -2.4108 N 0 3 0 0 0 0 -0.3289 0.6679 -1.9982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864366 > 11_S_26_10_13_12 > 49.3425 > 0.00010866 > 1 > 11_S_26_10_13_12 > 11_S_26_10_13_12 > ZINC03864366-2421 $$$$ ZINC03864367 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.8470 8.8248 0.6056 C 0 0 0 0 0 0 1.9562 7.8156 0.3868 C 0 0 0 0 0 0 3.2801 8.2582 0.1984 C 0 0 0 0 0 0 4.3140 7.3248 -0.0079 C 0 0 0 0 0 0 4.0180 5.9471 -0.0302 C 0 0 0 0 0 0 2.6987 5.4875 0.1540 C 0 0 0 0 0 0 1.6656 6.4358 0.3635 C 0 0 0 0 0 0 2.5060 4.1237 0.1149 O 0 0 0 0 0 0 1.1937 3.6240 0.3077 C 0 0 0 0 0 0 1.3014 2.0960 0.2162 C 0 0 1 0 0 0 2.1387 1.7588 0.8305 H 0 0 0 0 0 0 0.0090 1.3683 0.6244 C 0 0 0 0 0 0 -1.2820 -0.5812 -0.2225 C 0 0 0 0 0 0 -1.1481 -1.9546 -0.9006 C 0 0 0 0 0 0 -0.3018 -2.8726 -0.1346 N 0 0 0 0 0 0 0.9879 -2.3263 0.2920 C 0 0 0 0 0 0 0.8378 -0.9559 0.9734 C 0 0 0 0 0 0 -0.5439 -4.2111 -0.1022 C 0 0 0 0 0 0 -0.2698 -4.9401 1.0787 C 0 0 0 0 0 0 -0.5121 -6.3260 1.1449 C 0 0 0 0 0 0 -1.0316 -7.0053 0.0281 C 0 0 0 0 0 0 -1.3077 -6.2947 -1.1544 C 0 0 0 0 0 0 -1.0671 -4.9095 -1.2246 C 0 0 0 0 0 0 -1.3251 -4.2629 -2.3881 F 0 0 0 0 0 0 1.5405 1.7435 -1.1346 O 0 0 0 0 0 0 5.7371 7.8035 -0.2123 C 0 0 0 0 0 0 0.3912 9.0964 -0.3469 H 0 0 0 0 0 0 0.0715 8.4209 1.2567 H 0 0 0 0 0 0 1.2324 9.7333 1.0701 H 0 0 0 0 0 0 3.5040 9.3160 0.2108 H 0 0 0 0 0 0 4.8116 5.2322 -0.1917 H 0 0 0 0 0 0 0.6404 6.1334 0.5070 H 0 0 0 0 0 0 0.5003 4.0162 -0.4390 H 0 0 0 0 0 0 0.8346 3.9135 1.2971 H 0 0 0 0 0 0 -0.8342 1.8904 0.1680 H 0 0 0 0 0 0 -0.1516 1.4054 1.7034 H 0 0 0 0 0 0 -1.8872 -0.6733 0.6812 H 0 0 0 0 0 0 -1.8136 0.0957 -0.8936 H 0 0 0 0 0 0 -0.7275 -1.8416 -1.9019 H 0 0 0 0 0 0 -2.1452 -2.3805 -1.0320 H 0 0 0 0 0 0 1.6244 -2.2344 -0.5904 H 0 0 0 0 0 0 1.5126 -3.0110 0.9599 H 0 0 0 0 0 0 1.8291 -0.5473 1.1729 H 0 0 0 0 0 0 0.3454 -1.0781 1.9399 H 0 0 0 0 0 0 0.1130 -4.4444 1.9576 H 0 0 0 0 0 0 -0.3026 -6.8701 2.0554 H 0 0 0 0 0 0 -1.2177 -8.0694 0.0765 H 0 0 0 0 0 0 -1.7016 -6.8120 -2.0170 H 0 0 0 0 0 0 2.2055 2.3438 -1.4672 H 0 0 0 0 0 0 5.9142 8.0200 -1.2661 H 0 0 0 0 0 0 5.9275 8.7119 0.3603 H 0 0 0 0 0 0 6.4558 7.0491 0.1090 H 0 0 0 0 0 0 0.0486 -0.0279 0.1262 N 0 3 0 0 0 0 0.5610 0.0770 -0.7467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864367 > 10_R_25_9_12_11 > 52.0823 > 9.42889e-05 > 1 > 10_R_25_9_12_11 > 10_R_25_9_12_11 > ZINC03864367-2422 $$$$ ZINC03864368 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.8722 -0.9181 -5.3217 C 0 0 0 0 0 0 3.6799 -0.0045 -5.1200 C 0 0 0 0 0 0 2.9728 0.4828 -6.2365 C 0 0 0 0 0 0 1.8653 1.3330 -6.0548 C 0 0 0 0 0 0 1.4704 1.6981 -4.7521 C 0 0 0 0 0 0 2.1682 1.2216 -3.6244 C 0 0 0 0 0 0 3.2807 0.3643 -3.8187 C 0 0 0 0 0 0 1.7090 1.6323 -2.3919 O 0 0 0 0 0 0 2.3926 1.1817 -1.2349 C 0 0 0 0 0 0 1.6595 1.8015 -0.0378 C 0 0 2 0 0 0 1.4969 2.8643 -0.2282 H 0 0 0 0 0 0 2.3956 1.6021 1.2980 C 0 0 0 0 0 0 1.2865 3.2943 2.7499 C 0 0 0 0 0 0 0.1670 3.4885 3.7850 C 0 0 0 0 0 0 0.3407 2.6269 4.9566 N 0 0 0 0 0 0 0.5970 1.2153 4.6635 C 0 0 0 0 0 0 1.7151 1.0319 3.6229 C 0 0 0 0 0 0 -0.0284 3.0300 6.2026 C 0 0 0 0 0 0 0.7262 2.6094 7.3228 C 0 0 0 0 0 0 0.3716 3.0117 8.6252 C 0 0 0 0 0 0 -0.7466 3.8408 8.8273 C 0 0 0 0 0 0 -1.5085 4.2660 7.7236 C 0 0 0 0 0 0 -1.1572 3.8663 6.4203 C 0 0 0 0 0 0 -1.9282 4.2785 5.3839 F 0 0 0 0 0 0 0.4076 1.1547 0.1054 O 0 0 0 0 0 0 1.1075 1.8577 -7.2576 C 0 0 0 0 0 0 5.7906 -0.3330 -5.3767 H 0 0 0 0 0 0 4.9647 -1.6298 -4.5010 H 0 0 0 0 0 0 4.7750 -1.4873 -6.2470 H 0 0 0 0 0 0 3.2805 0.2051 -7.2353 H 0 0 0 0 0 0 0.6230 2.3537 -4.6142 H 0 0 0 0 0 0 3.8471 -0.0249 -2.9875 H 0 0 0 0 0 0 3.4258 1.5330 -1.2615 H 0 0 0 0 0 0 2.4006 0.0917 -1.1716 H 0 0 0 0 0 0 2.7420 0.5678 1.3451 H 0 0 0 0 0 0 3.2859 2.2300 1.3661 H 0 0 0 0 0 0 2.2227 3.6935 3.1445 H 0 0 0 0 0 0 1.0488 3.8721 1.8560 H 0 0 0 0 0 0 -0.8051 3.2785 3.3341 H 0 0 0 0 0 0 0.1460 4.5378 4.0876 H 0 0 0 0 0 0 -0.3305 0.7747 4.2924 H 0 0 0 0 0 0 0.8439 0.6559 5.5670 H 0 0 0 0 0 0 1.7796 -0.0235 3.3528 H 0 0 0 0 0 0 2.6766 1.3085 4.0595 H 0 0 0 0 0 0 1.5992 1.9872 7.1987 H 0 0 0 0 0 0 0.9600 2.6868 9.4720 H 0 0 0 0 0 0 -1.0211 4.1502 9.8264 H 0 0 0 0 0 0 -2.3714 4.8983 7.8733 H 0 0 0 0 0 0 0.0252 1.0889 -0.7679 H 0 0 0 0 0 0 1.5715 2.7732 -7.6254 H 0 0 0 0 0 0 1.1069 1.1256 -8.0659 H 0 0 0 0 0 0 0.0698 2.0763 -7.0039 H 0 0 0 0 0 0 1.4593 1.8589 2.4188 N 0 3 0 0 0 0 0.5751 1.5424 2.0268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864368 > 10_S_25_9_12_11 > 52.0529 > 5.38279e-05 > 1 > 10_S_25_9_12_11 > 10_S_25_9_12_11 > ZINC03864368-2423 $$$$ ZINC03864369 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.4436 10.3952 -1.0773 C 0 0 0 0 0 0 3.5515 9.7595 0.3127 C 0 0 0 0 0 0 3.2451 8.2743 0.2829 C 0 0 0 0 0 0 4.2790 7.3416 0.0713 C 0 0 0 0 0 0 3.9917 5.9639 0.0391 C 0 0 0 0 0 0 2.6740 5.4965 0.2151 C 0 0 0 0 0 0 1.6368 6.4399 0.4256 C 0 0 0 0 0 0 1.9237 7.8185 0.4580 C 0 0 0 0 0 0 2.4864 4.1324 0.1673 O 0 0 0 0 0 0 1.1742 3.6274 0.3484 C 0 0 0 0 0 0 1.2855 2.1001 0.2470 C 0 0 1 0 0 0 2.1200 1.7601 0.8635 H 0 0 0 0 0 0 -0.0078 1.3671 0.6432 C 0 0 0 0 0 0 -1.2913 -0.5788 -0.2231 C 0 0 0 0 0 0 -1.1518 -1.9474 -0.9098 C 0 0 0 0 0 0 -0.3076 -2.8691 -0.1460 N 0 0 0 0 0 0 0.9790 -2.3236 0.2907 C 0 0 0 0 0 0 0.8232 -0.9581 0.9806 C 0 0 0 0 0 0 -0.5474 -4.2082 -0.1241 C 0 0 0 0 0 0 -0.2780 -4.9450 1.0531 C 0 0 0 0 0 0 -0.5182 -6.3318 1.1084 C 0 0 0 0 0 0 -1.0307 -7.0041 -0.0158 C 0 0 0 0 0 0 -1.3020 -6.2859 -1.1948 C 0 0 0 0 0 0 -1.0636 -4.8997 -1.2540 C 0 0 0 0 0 0 -1.3168 -4.2455 -2.4143 F 0 0 0 0 0 0 1.5324 1.7571 -1.1049 O 0 0 0 0 0 0 3.6677 11.4614 -1.0366 H 0 0 0 0 0 0 4.1429 9.9350 -1.7760 H 0 0 0 0 0 0 2.4392 10.2816 -1.4861 H 0 0 0 0 0 0 2.8680 10.2562 1.0027 H 0 0 0 0 0 0 4.5539 9.9138 0.7147 H 0 0 0 0 0 0 5.2958 7.6801 -0.0692 H 0 0 0 0 0 0 4.7948 5.2602 -0.1236 H 0 0 0 0 0 0 0.6101 6.1404 0.5642 H 0 0 0 0 0 0 1.1246 8.5290 0.6153 H 0 0 0 0 0 0 0.4843 4.0232 -0.3996 H 0 0 0 0 0 0 0.8082 3.9091 1.3375 H 0 0 0 0 0 0 -0.8495 1.8908 0.1857 H 0 0 0 0 0 0 -0.1744 1.3965 1.7215 H 0 0 0 0 0 0 -1.9007 -0.6781 0.6770 H 0 0 0 0 0 0 -1.8209 0.1016 -0.8922 H 0 0 0 0 0 0 -0.7265 -1.8269 -1.9083 H 0 0 0 0 0 0 -2.1475 -2.3741 -1.0489 H 0 0 0 0 0 0 1.6198 -2.2248 -0.5878 H 0 0 0 0 0 0 1.5014 -3.0120 0.9567 H 0 0 0 0 0 0 1.8128 -0.5492 1.1878 H 0 0 0 0 0 0 0.3262 -1.0876 1.9438 H 0 0 0 0 0 0 0.0994 -4.4548 1.9373 H 0 0 0 0 0 0 -0.3123 -6.8818 2.0161 H 0 0 0 0 0 0 -1.2151 -8.0689 0.0242 H 0 0 0 0 0 0 -1.6906 -6.7978 -2.0629 H 0 0 0 0 0 0 2.1999 2.3587 -1.4298 H 0 0 0 0 0 0 0.0366 -0.0257 0.1357 N 0 3 0 0 0 0 0.5530 0.0857 -0.7340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864369 > 11_R_26_10_13_12 > 50.0054 > 7.35024e-05 > 1 > 11_R_26_10_13_12 > 11_R_26_10_13_12 > ZINC03864369-2424 $$$$ ZINC03864370 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.3715 1.2333 -1.3037 C 0 0 0 0 0 0 0.2320 0.8332 0.0467 C 0 0 0 0 0 0 -0.4996 1.4776 1.2086 C 0 0 0 0 0 0 -0.0952 2.7379 1.6909 C 0 0 0 0 0 0 -0.7763 3.3396 2.7670 C 0 0 0 0 0 0 -1.8766 2.6843 3.3753 C 0 0 0 0 0 0 -2.2739 1.4251 2.8832 C 0 0 0 0 0 0 -1.5937 0.8233 1.8076 C 0 0 0 0 0 0 -2.6001 3.1961 4.4303 O 0 0 0 0 0 0 -2.2370 4.4679 4.9405 C 0 0 0 0 0 0 -3.2150 4.7652 6.0852 C 0 0 2 0 0 0 -4.2326 4.5523 5.7518 H 0 0 0 0 0 0 -3.1142 6.2060 6.6146 C 0 0 0 0 0 0 -5.2490 6.4373 7.8761 C 0 0 0 0 0 0 -5.8729 6.3280 9.2764 C 0 0 0 0 0 0 -5.2298 7.2237 10.2405 N 0 0 0 0 0 0 -3.7669 7.1657 10.2703 C 0 0 0 0 0 0 -3.1528 7.2705 8.8638 C 0 0 0 0 0 0 -5.9302 7.8140 11.2466 C 0 0 0 0 0 0 -5.5738 9.1148 11.6735 C 0 0 0 0 0 0 -6.2809 9.7539 12.7105 C 0 0 0 0 0 0 -7.3560 9.0996 13.3387 C 0 0 0 0 0 0 -7.7214 7.8049 12.9269 C 0 0 0 0 0 0 -7.0175 7.1627 11.8907 C 0 0 0 0 0 0 -7.3851 5.9067 11.5361 F 0 0 0 0 0 0 -2.8951 3.9239 7.1789 O 0 0 0 0 0 0 -1.4169 0.9311 -1.3727 H 0 0 0 0 0 0 -0.3247 2.3124 -1.4524 H 0 0 0 0 0 0 0.1661 0.7604 -2.1260 H 0 0 0 0 0 0 0.2041 -0.2516 0.1590 H 0 0 0 0 0 0 1.2853 1.1148 0.0814 H 0 0 0 0 0 0 0.7405 3.2477 1.2329 H 0 0 0 0 0 0 -0.4290 4.3045 3.1007 H 0 0 0 0 0 0 -3.1114 0.9117 3.3324 H 0 0 0 0 0 0 -1.9161 -0.1415 1.4426 H 0 0 0 0 0 0 -1.2031 4.4798 5.2916 H 0 0 0 0 0 0 -2.3429 5.2195 4.1560 H 0 0 0 0 0 0 -2.0569 6.4572 6.7199 H 0 0 0 0 0 0 -3.5343 6.9255 5.9094 H 0 0 0 0 0 0 -5.5017 7.4044 7.4375 H 0 0 0 0 0 0 -5.6863 5.6743 7.2311 H 0 0 0 0 0 0 -5.7985 5.3026 9.6442 H 0 0 0 0 0 0 -6.9393 6.5531 9.2049 H 0 0 0 0 0 0 -3.4768 6.2197 10.7319 H 0 0 0 0 0 0 -3.3472 7.9429 10.9107 H 0 0 0 0 0 0 -2.0770 7.0993 8.9321 H 0 0 0 0 0 0 -3.2906 8.2806 8.4735 H 0 0 0 0 0 0 -4.7647 9.6494 11.1998 H 0 0 0 0 0 0 -6.0008 10.7502 13.0236 H 0 0 0 0 0 0 -7.8996 9.5882 14.1355 H 0 0 0 0 0 0 -8.5427 7.2954 13.4093 H 0 0 0 0 0 0 -2.7544 3.0470 6.8264 H 0 0 0 0 0 0 -3.7743 6.2912 7.9397 N 0 3 0 0 0 0 -3.5901 5.3668 8.3233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864370 > 11_S_26_10_13_12 > 49.9736 > 7.04664e-05 > 1 > 11_S_26_10_13_12 > 11_S_26_10_13_12 > ZINC03864370-2425 $$$$ ZINC03864372 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.5816 10.5769 0.4872 C 0 0 0 0 0 0 3.5911 9.5996 0.2797 O 0 0 0 0 0 0 3.2224 8.2733 0.2605 C 0 0 0 0 0 0 4.2461 7.3315 0.0473 C 0 0 0 0 0 0 3.9620 5.9538 0.0119 C 0 0 0 0 0 0 2.6464 5.4854 0.1895 C 0 0 0 0 0 0 1.6115 6.4288 0.4048 C 0 0 0 0 0 0 1.8971 7.8082 0.4397 C 0 0 0 0 0 0 2.4595 4.1215 0.1394 O 0 0 0 0 0 0 1.1500 3.6124 0.3303 C 0 0 0 0 0 0 1.2658 2.0852 0.2271 C 0 0 1 0 0 0 2.1078 1.7481 0.8349 H 0 0 0 0 0 0 -0.0203 1.3461 0.6360 C 0 0 0 0 0 0 -1.3034 -0.6068 -0.2152 C 0 0 0 0 0 0 -1.1646 -1.9751 -0.9024 C 0 0 0 0 0 0 -0.3080 -2.8923 -0.1470 N 0 0 0 0 0 0 0.9804 -2.3404 0.2763 C 0 0 0 0 0 0 0.8252 -0.9751 0.9667 C 0 0 0 0 0 0 -0.5407 -4.2327 -0.1227 C 0 0 0 0 0 0 -0.2556 -4.9680 1.0517 C 0 0 0 0 0 0 -0.4879 -6.3560 1.1094 C 0 0 0 0 0 0 -1.0084 -7.0310 -0.0096 C 0 0 0 0 0 0 -1.2953 -6.3142 -1.1857 C 0 0 0 0 0 0 -1.0647 -4.9268 -1.2473 C 0 0 0 0 0 0 -1.3331 -4.2739 -2.4050 F 0 0 0 0 0 0 1.5002 1.7432 -1.1273 O 0 0 0 0 0 0 1.8287 10.5464 -0.3015 H 0 0 0 0 0 0 2.0971 10.4505 1.4562 H 0 0 0 0 0 0 3.0333 11.5688 0.4724 H 0 0 0 0 0 0 5.2615 7.6742 -0.0906 H 0 0 0 0 0 0 4.7670 5.2529 -0.1532 H 0 0 0 0 0 0 0.5856 6.1281 0.5462 H 0 0 0 0 0 0 1.0803 8.4937 0.6058 H 0 0 0 0 0 0 0.4530 4.0066 -0.4120 H 0 0 0 0 0 0 0.7910 3.8926 1.3224 H 0 0 0 0 0 0 -0.8688 1.8655 0.1864 H 0 0 0 0 0 0 -0.1767 1.3754 1.7159 H 0 0 0 0 0 0 -1.9028 -0.7084 0.6914 H 0 0 0 0 0 0 -1.8434 0.0705 -0.8790 H 0 0 0 0 0 0 -0.7504 -1.8533 -1.9054 H 0 0 0 0 0 0 -2.1596 -2.4068 -1.0308 H 0 0 0 0 0 0 1.6118 -2.2394 -0.6088 H 0 0 0 0 0 0 1.5127 -3.0258 0.9375 H 0 0 0 0 0 0 1.8150 -0.5615 1.1634 H 0 0 0 0 0 0 0.3388 -1.1062 1.9350 H 0 0 0 0 0 0 0.1283 -4.4759 1.9321 H 0 0 0 0 0 0 -0.2700 -6.9049 2.0149 H 0 0 0 0 0 0 -1.1868 -8.0967 0.0323 H 0 0 0 0 0 0 -1.6900 -6.8282 -2.0499 H 0 0 0 0 0 0 2.1671 2.3423 -1.4580 H 0 0 0 0 0 0 0.0256 -0.0470 0.1292 N 0 3 0 0 0 0 0.5322 0.0655 -0.7460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03864372 > 11_R_26_10_13_12 > 52.3048 > 0.000105231 > 1 > 11_R_26_10_13_12 > 11_R_26_10_13_12 > ZINC03864372-2426 $$$$ ZINC03864373 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.4963 -0.6777 -7.7509 C 0 0 0 0 0 0 3.3802 0.1694 -7.5192 O 0 0 0 0 0 0 3.0497 0.4734 -6.2177 C 0 0 0 0 0 0 1.9367 1.3123 -6.0234 C 0 0 0 0 0 0 1.5256 1.6759 -4.7276 C 0 0 0 0 0 0 2.2190 1.2086 -3.5950 C 0 0 0 0 0 0 3.3405 0.3638 -3.7843 C 0 0 0 0 0 0 3.7510 0.0002 -5.0824 C 0 0 0 0 0 0 1.7473 1.6139 -2.3658 O 0 0 0 0 0 0 2.4295 1.1749 -1.2030 C 0 0 0 0 0 0 1.6817 1.7887 -0.0111 C 0 0 2 0 0 0 1.5044 2.8483 -0.2063 H 0 0 0 0 0 0 2.4138 1.6058 1.3296 C 0 0 0 0 0 0 1.2748 3.2905 2.7675 C 0 0 0 0 0 0 0.1485 3.4746 3.7969 C 0 0 0 0 0 0 0.3295 2.6222 4.9741 N 0 0 0 0 0 0 0.6076 1.2128 4.6905 C 0 0 0 0 0 0 1.7324 1.0397 3.6553 C 0 0 0 0 0 0 -0.0518 3.0268 6.2160 C 0 0 0 0 0 0 0.7035 2.6243 7.3423 C 0 0 0 0 0 0 0.3363 3.0286 8.6406 C 0 0 0 0 0 0 -0.7953 3.8418 8.8323 C 0 0 0 0 0 0 -1.5581 4.2490 7.7225 C 0 0 0 0 0 0 -1.1943 3.8472 6.4233 C 0 0 0 0 0 0 -1.9663 4.2416 5.3807 F 0 0 0 0 0 0 0.4386 1.1246 0.1296 O 0 0 0 0 0 0 5.4177 -0.2377 -7.3670 H 0 0 0 0 0 0 4.3503 -1.6616 -7.3031 H 0 0 0 0 0 0 4.6224 -0.8204 -8.8242 H 0 0 0 0 0 0 1.3934 1.6800 -6.8820 H 0 0 0 0 0 0 0.6682 2.3215 -4.6074 H 0 0 0 0 0 0 3.9090 -0.0244 -2.9542 H 0 0 0 0 0 0 4.6099 -0.6453 -5.1831 H 0 0 0 0 0 0 3.4584 1.5388 -1.2245 H 0 0 0 0 0 0 2.4509 0.0852 -1.1368 H 0 0 0 0 0 0 2.7737 0.5765 1.3836 H 0 0 0 0 0 0 3.2953 2.2458 1.3987 H 0 0 0 0 0 0 2.2037 3.7052 3.1636 H 0 0 0 0 0 0 1.0327 3.8599 1.8694 H 0 0 0 0 0 0 -0.8187 3.2482 3.3433 H 0 0 0 0 0 0 0.1112 4.5251 4.0934 H 0 0 0 0 0 0 -0.3119 0.7564 4.3187 H 0 0 0 0 0 0 0.8594 0.6626 5.5984 H 0 0 0 0 0 0 1.8133 -0.0163 3.3919 H 0 0 0 0 0 0 2.6880 1.3329 4.0939 H 0 0 0 0 0 0 1.5865 2.0146 7.2261 H 0 0 0 0 0 0 0.9254 2.7175 9.4921 H 0 0 0 0 0 0 -1.0794 4.1526 9.8283 H 0 0 0 0 0 0 -2.4312 4.8690 7.8643 H 0 0 0 0 0 0 0.0548 1.0572 -0.7429 H 0 0 0 0 0 0 1.4692 1.8557 2.4452 N 0 3 0 0 0 0 0.5908 1.5245 2.0526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03864373 > 11_S_26_10_13_12 > 52.2787 > 8.12168e-05 > 1 > 11_S_26_10_13_12 > 11_S_26_10_13_12 > ZINC03864373-2427 $$$$ ZINC03864374 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.9637 0.6985 -7.9014 C 0 0 0 0 0 0 3.5533 0.1715 -7.5982 C 0 0 0 0 0 0 3.4509 -1.3435 -7.8294 C 0 0 0 0 0 0 3.1045 0.5534 -6.1938 C 0 0 0 0 0 0 1.9843 1.3895 -6.0119 C 0 0 0 0 0 0 1.5661 1.7447 -4.7155 C 0 0 0 0 0 0 2.2546 1.2746 -3.5800 C 0 0 0 0 0 0 3.3808 0.4342 -3.7645 C 0 0 0 0 0 0 3.7991 0.0788 -5.0615 C 0 0 0 0 0 0 1.7741 1.6728 -2.3516 O 0 0 0 0 0 0 2.4507 1.2269 -1.1884 C 0 0 0 0 0 0 1.6963 1.8306 0.0039 C 0 0 2 0 0 0 1.5201 2.8917 -0.1834 H 0 0 0 0 0 0 2.4218 1.6358 1.3463 C 0 0 0 0 0 0 1.2734 3.3049 2.7945 C 0 0 0 0 0 0 0.1413 3.4777 3.8196 C 0 0 0 0 0 0 0.3167 2.6137 4.9891 N 0 0 0 0 0 0 0.5973 1.2074 4.6927 C 0 0 0 0 0 0 1.7280 1.0455 3.6622 C 0 0 0 0 0 0 -0.0706 3.0058 6.2332 C 0 0 0 0 0 0 0.6795 2.5921 7.3590 C 0 0 0 0 0 0 0.3060 2.9833 8.6595 C 0 0 0 0 0 0 -0.8266 3.7944 8.8540 C 0 0 0 0 0 0 -1.5842 4.2125 7.7447 C 0 0 0 0 0 0 -1.2142 3.8239 6.4433 C 0 0 0 0 0 0 -1.9813 4.2287 5.4010 F 0 0 0 0 0 0 0.4526 1.1649 0.1318 O 0 0 0 0 0 0 5.2547 0.4722 -8.9276 H 0 0 0 0 0 0 5.0100 1.7811 -7.7793 H 0 0 0 0 0 0 5.7119 0.2576 -7.2426 H 0 0 0 0 0 0 2.8742 0.6496 -8.3062 H 0 0 0 0 0 0 2.4336 -1.6963 -7.6567 H 0 0 0 0 0 0 3.7174 -1.6027 -8.8544 H 0 0 0 0 0 0 4.1128 -1.9008 -7.1664 H 0 0 0 0 0 0 1.4386 1.7639 -6.8663 H 0 0 0 0 0 0 0.7059 2.3867 -4.5952 H 0 0 0 0 0 0 3.9463 0.0440 -2.9333 H 0 0 0 0 0 0 4.6592 -0.5630 -5.1866 H 0 0 0 0 0 0 3.4792 1.5926 -1.2019 H 0 0 0 0 0 0 2.4737 0.1368 -1.1298 H 0 0 0 0 0 0 2.7829 0.6065 1.3923 H 0 0 0 0 0 0 3.3021 2.2763 1.4261 H 0 0 0 0 0 0 2.1997 3.7164 3.1998 H 0 0 0 0 0 0 1.0357 3.8829 1.9008 H 0 0 0 0 0 0 -0.8232 3.2550 3.3585 H 0 0 0 0 0 0 0.1016 4.5252 4.1264 H 0 0 0 0 0 0 -0.3198 0.7543 4.3111 H 0 0 0 0 0 0 0.8442 0.6481 5.5963 H 0 0 0 0 0 0 1.8110 -0.0077 3.3884 H 0 0 0 0 0 0 2.6809 1.3348 4.1090 H 0 0 0 0 0 0 1.5631 1.9837 7.2408 H 0 0 0 0 0 0 0.8912 2.6638 9.5106 H 0 0 0 0 0 0 -1.1155 4.0952 9.8517 H 0 0 0 0 0 0 -2.4581 4.8310 7.8885 H 0 0 0 0 0 0 0.0782 1.0994 -0.7449 H 0 0 0 0 0 0 1.4710 1.8736 2.4590 N 0 3 0 0 0 0 0.5953 1.5456 2.0576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 56 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03864374 > 12_S_27_11_14_13 > 48.2025 > 9.0827e-05 > 1 > 12_S_27_11_14_13 > 12_S_27_11_14_13 > ZINC03864374-2428 $$$$ ZINC03864382 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.5832 1.7353 -0.1391 C 0 0 0 0 0 0 2.2948 1.1508 -0.0093 O 0 0 0 0 0 0 1.1959 1.9802 -0.0533 C 0 0 0 0 0 0 1.2613 3.3846 -0.2195 C 0 0 0 0 0 0 0.0799 4.1489 -0.2519 C 0 0 0 0 0 0 -1.1756 3.5262 -0.1197 C 0 0 0 0 0 0 -1.2588 2.1221 0.0471 C 0 0 0 0 0 0 -0.0673 1.3703 0.0777 C 0 0 0 0 0 0 -2.4388 1.4234 0.1836 O 0 0 0 0 0 0 -3.6581 2.1461 0.1651 C 0 0 0 0 0 0 -4.7711 1.1034 0.3390 C 0 0 1 0 0 0 -4.5128 0.4387 1.1658 H 0 0 0 0 0 0 -6.1608 1.7236 0.5645 C 0 0 0 0 0 0 -8.4665 1.2494 -0.2416 C 0 0 0 0 0 0 -9.4274 0.1169 -0.6406 C 0 0 0 0 0 0 -9.6346 -0.8313 0.4560 N 0 0 0 0 0 0 -8.4068 -1.3540 1.0581 C 0 0 0 0 0 0 -7.4389 -0.2236 1.4500 C 0 0 0 0 0 0 -10.8577 -1.3385 0.7499 C 0 0 0 0 0 0 -11.0166 -2.7103 1.0588 C 0 0 0 0 0 0 -12.2878 -3.2342 1.3648 C 0 0 0 0 0 0 -13.4145 -2.3939 1.3683 C 0 0 0 0 0 0 -13.2702 -1.0290 1.0648 C 0 0 0 0 0 0 -12.0000 -0.5039 0.7567 C 0 0 0 0 0 0 -14.6341 -2.8966 1.6641 F 0 0 0 0 0 0 -4.8689 0.3478 -0.8553 O 0 0 0 0 0 0 3.6984 2.2380 -1.1003 H 0 0 0 0 0 0 3.7832 2.4434 0.6661 H 0 0 0 0 0 0 4.3403 0.9531 -0.0845 H 0 0 0 0 0 0 2.2049 3.8987 -0.3242 H 0 0 0 0 0 0 0.1409 5.2202 -0.3794 H 0 0 0 0 0 0 -2.0532 4.1528 -0.1510 H 0 0 0 0 0 0 -0.1158 0.2990 0.2051 H 0 0 0 0 0 0 -3.6763 2.8535 0.9963 H 0 0 0 0 0 0 -3.7809 2.7041 -0.7654 H 0 0 0 0 0 0 -6.2536 2.1545 1.5632 H 0 0 0 0 0 0 -6.2846 2.5479 -0.1407 H 0 0 0 0 0 0 -8.9419 1.8952 0.4990 H 0 0 0 0 0 0 -8.2602 1.8667 -1.1177 H 0 0 0 0 0 0 -9.0192 -0.4336 -1.4904 H 0 0 0 0 0 0 -10.3677 0.5395 -0.9970 H 0 0 0 0 0 0 -7.9309 -2.0374 0.3521 H 0 0 0 0 0 0 -8.6351 -1.9408 1.9502 H 0 0 0 0 0 0 -6.5002 -0.6603 1.7928 H 0 0 0 0 0 0 -7.8531 0.3347 2.2917 H 0 0 0 0 0 0 -10.1757 -3.3870 1.0480 H 0 0 0 0 0 0 -12.4055 -4.2832 1.5940 H 0 0 0 0 0 0 -14.1396 -0.3880 1.0732 H 0 0 0 0 0 0 -11.9230 0.5515 0.5461 H 0 0 0 0 0 0 -3.9779 0.1244 -1.1193 H 0 0 0 0 0 0 -7.2042 0.7004 0.3119 N 0 3 0 0 0 0 -6.7749 0.1479 -0.4270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03864382 > 11_R_26_10_13_12 > 40.353 > 7.66085e-05 > 1 > 11_R_26_10_13_12 > 11_R_26_10_13_12 > ZINC03864382-2429 $$$$ ZINC03864383 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.0251 9.0198 5.2907 C 0 0 0 0 0 0 -2.7660 7.6480 5.0274 O 0 0 0 0 0 0 -2.1301 7.3194 3.8506 C 0 0 0 0 0 0 -1.7129 8.2601 2.8785 C 0 0 0 0 0 0 -1.0689 7.8261 1.7046 C 0 0 0 0 0 0 -0.8338 6.4555 1.4859 C 0 0 0 0 0 0 -1.2450 5.5011 2.4483 C 0 0 0 0 0 0 -1.8883 5.9509 3.6186 C 0 0 0 0 0 0 -1.0603 4.1411 2.3237 O 0 0 0 0 0 0 -0.4099 3.6510 1.1634 C 0 0 0 0 0 0 -0.3552 2.1252 1.3211 C 0 0 2 0 0 0 0.0023 1.8815 2.3236 H 0 0 0 0 0 0 0.5148 1.4311 0.2589 C 0 0 0 0 0 0 0.8577 -0.8153 1.2815 C 0 0 0 0 0 0 0.3310 -2.2596 1.2870 C 0 0 0 0 0 0 0.4148 -2.8708 -0.0410 N 0 0 0 0 0 0 -0.1867 -2.0845 -1.1197 C 0 0 0 0 0 0 0.3208 -0.6311 -1.1195 C 0 0 0 0 0 0 0.8302 -4.1492 -0.2223 C 0 0 0 0 0 0 0.1629 -5.0044 -1.1310 C 0 0 0 0 0 0 0.5971 -6.3312 -1.3183 C 0 0 0 0 0 0 1.7041 -6.8186 -0.6023 C 0 0 0 0 0 0 2.3768 -5.9789 0.3023 C 0 0 0 0 0 0 1.9428 -4.6524 0.4922 C 0 0 0 0 0 0 2.1218 -8.0914 -0.7838 F 0 0 0 0 0 0 -1.6639 1.6093 1.1533 O 0 0 0 0 0 0 -2.1010 9.5969 5.3468 H 0 0 0 0 0 0 -3.6783 9.4552 4.5333 H 0 0 0 0 0 0 -3.5294 9.1128 6.2525 H 0 0 0 0 0 0 -1.8752 9.3194 3.0098 H 0 0 0 0 0 0 -0.7546 8.5523 0.9688 H 0 0 0 0 0 0 -0.3374 6.1703 0.5716 H 0 0 0 0 0 0 -2.2066 5.2344 4.3613 H 0 0 0 0 0 0 0.6019 4.0575 1.1125 H 0 0 0 0 0 0 -0.9420 3.9357 0.2534 H 0 0 0 0 0 0 1.5787 1.6002 0.4347 H 0 0 0 0 0 0 0.2871 1.8760 -0.7118 H 0 0 0 0 0 0 1.9364 -0.8181 1.1142 H 0 0 0 0 0 0 0.6907 -0.3711 2.2635 H 0 0 0 0 0 0 -0.7147 -2.2723 1.6004 H 0 0 0 0 0 0 0.8635 -2.8439 2.0385 H 0 0 0 0 0 0 -1.2726 -2.1098 -1.0100 H 0 0 0 0 0 0 0.0361 -2.5299 -2.0913 H 0 0 0 0 0 0 -0.2414 -0.0570 -1.8580 H 0 0 0 0 0 0 1.3675 -0.6077 -1.4289 H 0 0 0 0 0 0 -0.7010 -4.6681 -1.6840 H 0 0 0 0 0 0 0.0811 -6.9825 -2.0085 H 0 0 0 0 0 0 3.2292 -6.3586 0.8464 H 0 0 0 0 0 0 2.4933 -4.0305 1.1808 H 0 0 0 0 0 0 -2.2521 2.1671 1.6595 H 0 0 0 0 0 0 0.1899 -0.0155 0.2242 N 0 3 0 0 0 0 -0.8026 -0.0082 0.4487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03864383 > 11_S_26_10_13_12 > 40.3537 > 5.96568e-05 > 1 > 11_S_26_10_13_12 > 11_S_26_10_13_12 > ZINC03864383-2430 $$$$ ZINC03864390 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.9533 -0.2328 1.3927 C 0 0 0 0 0 0 -2.1126 1.1019 0.9314 O 0 0 0 0 0 0 -1.0136 1.7606 0.4194 C 0 0 0 0 0 0 0.3079 1.2626 0.5483 C 0 0 0 0 0 0 1.4045 1.9839 0.0395 C 0 0 0 0 0 0 1.2124 3.2212 -0.6106 C 0 0 0 0 0 0 -0.1029 3.7177 -0.7415 C 0 0 0 0 0 0 -1.2131 3.0054 -0.2330 C 0 0 0 0 0 0 -2.5895 3.5722 -0.4325 C 0 0 0 0 0 0 -3.5183 2.9095 -0.8874 O 0 0 0 0 0 0 -2.7329 4.8610 -0.0861 N 0 0 0 0 0 0 -3.9979 5.5848 -0.1666 C 0 0 0 0 0 0 -4.3136 6.0052 -1.6146 C 0 0 0 0 0 0 -5.6348 6.7897 -1.6907 C 0 0 0 0 0 0 -5.3069 7.6093 0.6175 C 0 0 0 0 0 0 -3.9787 6.8346 0.7274 C 0 0 0 0 0 0 -6.8388 8.8160 -0.8989 C 0 0 0 0 0 0 -6.8910 9.5311 -2.2349 C 0 0 0 0 0 0 -6.0983 10.6797 -2.4524 C 0 0 0 0 0 0 -6.1308 11.3336 -3.6991 C 0 0 0 0 0 0 -6.9558 10.8460 -4.7300 C 0 0 0 0 0 0 -7.7543 9.7073 -4.5141 C 0 0 0 0 0 0 -7.7251 9.0511 -3.2687 C 0 0 0 0 0 0 2.3601 3.9854 -1.1422 N 0 3 0 0 0 0 3.4767 3.4862 -1.0637 O 0 0 0 0 0 0 2.1361 5.0917 -1.6253 O 0 5 0 0 0 0 -2.9296 -0.6408 1.6539 H 0 0 0 0 0 0 -1.5245 -0.8752 0.6221 H 0 0 0 0 0 0 -1.3307 -0.2738 2.2872 H 0 0 0 0 0 0 0.5129 0.3252 1.0433 H 0 0 0 0 0 0 2.4017 1.5818 0.1520 H 0 0 0 0 0 0 -0.2599 4.6521 -1.2605 H 0 0 0 0 0 0 -1.9224 5.3061 0.3181 H 0 0 0 0 0 0 -4.7899 4.9201 0.1900 H 0 0 0 0 0 0 -3.4972 6.6040 -2.0225 H 0 0 0 0 0 0 -4.3869 5.1227 -2.2540 H 0 0 0 0 0 0 -6.4680 6.1362 -1.4240 H 0 0 0 0 0 0 -5.7972 7.0944 -2.7256 H 0 0 0 0 0 0 -6.1210 7.0058 1.0245 H 0 0 0 0 0 0 -5.2472 8.5084 1.2336 H 0 0 0 0 0 0 -3.8119 6.5446 1.7669 H 0 0 0 0 0 0 -3.1447 7.4837 0.4540 H 0 0 0 0 0 0 -7.7359 8.2113 -0.7511 H 0 0 0 0 0 0 -6.8483 9.5770 -0.1161 H 0 0 0 0 0 0 -5.4670 11.0817 -1.6723 H 0 0 0 0 0 0 -5.5296 12.2168 -3.8682 H 0 0 0 0 0 0 -6.9840 11.3524 -5.6855 H 0 0 0 0 0 0 -8.3946 9.3438 -5.3066 H 0 0 0 0 0 0 -8.3531 8.1830 -3.1227 H 0 0 0 0 0 0 -5.6166 7.9784 -0.7916 N 0 3 0 0 0 0 -4.8662 8.5719 -1.1186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 50 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 50 51 1 0 0 0 M CHG 3 24 1 26 -1 50 1 M END > ZINC03864390 > 52.6683 > 3.57645e-05 > 1 > ZINC03864390-2431 $$$$ ZINC03864393 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 4.0695 -2.2713 1.3480 C 0 0 0 0 0 0 2.8188 -1.8229 0.5684 C 0 0 2 0 0 0 1.9807 -2.3975 0.9677 H 0 0 0 0 0 0 2.7963 -2.0303 -0.9693 C 0 0 1 0 0 0 2.3971 -3.0128 -1.2277 H 0 0 0 0 0 0 1.9270 -0.8940 -1.5223 C 0 0 2 0 0 0 1.0048 -1.2708 -1.9673 H 0 0 0 0 0 0 2.8009 -0.3086 -2.6312 C 0 0 0 0 0 0 2.4125 0.6163 -3.3369 O 0 0 0 0 0 0 3.9980 -0.8985 -2.6734 N 0 0 0 0 0 0 4.1090 -1.8422 -1.7345 C 0 0 0 0 0 0 5.1157 -2.4886 -1.4684 O 0 0 0 0 0 0 5.1380 -0.3626 -3.4214 C 0 0 0 0 0 0 5.9512 0.6094 -2.5828 C 0 0 0 0 0 0 5.5896 1.9718 -2.5332 C 0 0 0 0 0 0 6.3197 2.8684 -1.7296 C 0 0 0 0 0 0 7.4146 2.4068 -0.9740 C 0 0 0 0 0 0 7.7793 1.0475 -1.0222 C 0 0 0 0 0 0 7.0485 0.1499 -1.8243 C 0 0 0 0 0 0 1.6496 0.0573 -0.3157 C 0 0 2 0 0 0 0.1882 0.1600 0.0497 C 0 0 0 0 0 0 -0.7138 -0.8749 0.3658 C 0 0 0 0 0 0 -2.0478 -0.5199 0.6646 C 0 0 0 0 0 0 -2.4585 0.8347 0.6402 C 0 0 0 0 0 0 -1.5449 1.8607 0.3138 C 0 0 0 0 0 0 -0.2204 1.4903 0.0183 C 0 0 0 0 0 0 0.8677 2.3129 -0.3233 N 0 0 0 0 0 0 1.9735 1.5563 -0.4436 C 0 0 0 0 0 0 3.1386 1.9433 -0.4355 O 0 0 0 0 0 0 0.8332 3.7733 -0.3160 C 0 0 0 0 0 0 0.9212 4.3227 1.0951 C 0 0 0 0 0 0 1.9067 5.1193 1.5354 C 0 0 0 0 0 0 4.9574 -1.6916 1.0874 H 0 0 0 0 0 0 3.9275 -2.1810 2.4262 H 0 0 0 0 0 0 4.3003 -3.3194 1.1462 H 0 0 0 0 0 0 5.7808 -1.1795 -3.7561 H 0 0 0 0 0 0 4.8033 0.1375 -4.3329 H 0 0 0 0 0 0 4.7504 2.3361 -3.1095 H 0 0 0 0 0 0 6.0438 3.9128 -1.6983 H 0 0 0 0 0 0 7.9816 3.0977 -0.3662 H 0 0 0 0 0 0 8.6269 0.6954 -0.4513 H 0 0 0 0 0 0 7.3373 -0.8919 -1.8567 H 0 0 0 0 0 0 -0.4198 -1.9152 0.3744 H 0 0 0 0 0 0 -2.7707 -1.2876 0.9080 H 0 0 0 0 0 0 -3.4859 1.0866 0.8674 H 0 0 0 0 0 0 -1.8670 2.8932 0.2916 H 0 0 0 0 0 0 1.6496 4.1703 -0.9236 H 0 0 0 0 0 0 -0.0884 4.1254 -0.7813 H 0 0 0 0 0 0 0.1227 4.0518 1.7724 H 0 0 0 0 0 0 2.7218 5.4205 0.8918 H 0 0 0 0 0 0 1.9139 5.4897 2.5512 H 0 0 0 0 0 0 2.4921 -0.4031 0.7993 N 0 3 0 0 0 0 3.3254 0.1786 0.7372 H 0 0 0 0 0 0 2.0390 -0.2257 1.6851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03864393 > 2_R_52_4_1_3 > 4_R_11_2_6_5 > 6_S_8_20_4_7 > 20_S_52_28_21_6 > 7.29253 > 7.83072e-05 > 1 > 2_R_52_4_1_3 > 4_R_11_2_6_5 > 6_S_8_20_4_7 > 20_S_52_28_21_6 > 2_R_52_4_1_3 > 4_R_11_2_6_5 > 6_S_8_20_4_7 > 20_S_52_28_21_6 > ZINC03864393-2432 $$$$ ZINC03864522 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.2270 2.4302 5.2147 C 0 0 0 0 0 0 -1.2220 2.3981 4.0544 C 0 0 0 0 0 0 -1.7426 3.1740 2.8322 C 0 0 0 0 0 0 -0.7487 3.1105 1.6594 C 0 0 0 0 0 0 0.0944 0.9251 2.4497 C 0 0 0 0 0 0 -0.8832 0.9564 3.6379 C 0 0 0 0 0 0 0.3740 1.5643 0.0621 C 0 0 0 0 0 0 -0.5492 1.6528 -1.1655 C 0 0 1 0 0 0 -0.8725 2.6834 -1.3253 H 0 0 0 0 0 0 0.0971 1.1219 -2.4525 C 0 0 0 0 0 0 -0.7806 1.4705 -3.5102 O 0 0 0 0 0 0 -0.4319 1.1146 -4.7951 C 0 0 0 0 0 0 0.7466 0.4036 -5.1350 C 0 0 0 0 0 0 1.0226 0.0810 -6.4780 C 0 0 0 0 0 0 0.1294 0.4623 -7.4981 C 0 0 0 0 0 0 0.4028 0.1409 -8.8436 C 0 0 0 0 0 0 -0.4959 0.5260 -9.8575 C 0 0 0 0 0 0 -1.6691 1.2328 -9.5296 C 0 0 0 0 0 0 -1.9465 1.5560 -8.1870 C 0 0 0 0 0 0 -1.0499 1.1726 -7.1678 C 0 0 0 0 0 0 -1.3206 1.4923 -5.8220 C 0 0 0 0 0 0 -1.6769 0.8501 -0.8649 O 0 0 0 0 0 0 -3.1754 1.9642 4.9432 H 0 0 0 0 0 0 -1.8407 1.9033 6.0886 H 0 0 0 0 0 0 -2.4413 3.4538 5.5256 H 0 0 0 0 0 0 -0.3059 2.8796 4.4031 H 0 0 0 0 0 0 -1.9219 4.2163 3.1035 H 0 0 0 0 0 0 -2.7095 2.7741 2.5203 H 0 0 0 0 0 0 0.1707 3.6369 1.9231 H 0 0 0 0 0 0 -1.1764 3.6353 0.8042 H 0 0 0 0 0 0 0.2600 -0.1132 2.1563 H 0 0 0 0 0 0 1.0637 1.3271 2.7511 H 0 0 0 0 0 0 -0.4488 0.4183 4.4828 H 0 0 0 0 0 0 -1.7976 0.4191 3.3784 H 0 0 0 0 0 0 0.8582 0.5858 0.0533 H 0 0 0 0 0 0 1.1742 2.3054 0.0196 H 0 0 0 0 0 0 1.0648 1.6025 -2.6084 H 0 0 0 0 0 0 0.2534 0.0426 -2.3991 H 0 0 0 0 0 0 1.4605 0.0895 -4.3901 H 0 0 0 0 0 0 1.9240 -0.4616 -6.7239 H 0 0 0 0 0 0 1.2998 -0.4010 -9.1065 H 0 0 0 0 0 0 -0.2851 0.2790 -10.8883 H 0 0 0 0 0 0 -2.3569 1.5270 -10.3096 H 0 0 0 0 0 0 -2.8496 2.0984 -7.9476 H 0 0 0 0 0 0 -2.2206 2.0346 -5.5726 H 0 0 0 0 0 0 -2.1599 0.7270 -1.6800 H 0 0 0 0 0 0 -0.4350 1.7023 1.2986 N 0 3 0 0 0 0 -1.3061 1.2615 1.0062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 47 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03864522 > 8_S_22_10_7_9 > 40.7551 > 4.85994e-05 > 1 > 8_S_22_10_7_9 > 8_S_22_10_7_9 > ZINC03864522-2433 $$$$ ZINC03864523 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.7960 15.9726 0.4649 C 0 0 0 0 0 0 3.2162 14.5625 0.9038 C 0 0 0 0 0 0 4.0170 13.8423 -0.1948 C 0 0 0 0 0 0 4.4048 12.4150 0.2307 C 0 0 0 0 0 0 2.4218 12.2820 1.7009 C 0 0 0 0 0 0 2.0004 13.7050 1.2952 C 0 0 0 0 0 0 3.4901 10.1916 0.8690 C 0 0 0 0 0 0 2.2669 9.3509 0.4640 C 0 0 2 0 0 0 1.4672 9.4637 1.1988 H 0 0 0 0 0 0 2.5845 7.8594 0.2893 C 0 0 0 0 0 0 1.3367 7.2033 0.1370 O 0 0 0 0 0 0 1.3320 5.8356 -0.0315 C 0 0 0 0 0 0 2.4995 5.0327 -0.0794 C 0 0 0 0 0 0 2.3997 3.6388 -0.2559 C 0 0 0 0 0 0 1.1374 3.0280 -0.3865 C 0 0 0 0 0 0 1.0342 1.6327 -0.5633 C 0 0 0 0 0 0 -0.2322 1.0299 -0.6931 C 0 0 0 0 0 0 -1.3977 1.8192 -0.6465 C 0 0 0 0 0 0 -1.2996 3.2133 -0.4701 C 0 0 0 0 0 0 -0.0338 3.8219 -0.3397 C 0 0 0 0 0 0 0.0725 5.2163 -0.1631 C 0 0 0 0 0 0 1.8336 9.8669 -0.7820 O 0 0 0 0 0 0 2.1488 15.9484 -0.4130 H 0 0 0 0 0 0 2.2541 16.4898 1.2582 H 0 0 0 0 0 0 3.6638 16.5855 0.2164 H 0 0 0 0 0 0 3.8572 14.6716 1.7812 H 0 0 0 0 0 0 4.9187 14.4111 -0.4301 H 0 0 0 0 0 0 3.4349 13.8076 -1.1178 H 0 0 0 0 0 0 5.1094 12.4506 1.0639 H 0 0 0 0 0 0 4.9203 11.9274 -0.5988 H 0 0 0 0 0 0 1.5281 11.6993 1.9278 H 0 0 0 0 0 0 3.0145 12.3173 2.6170 H 0 0 0 0 0 0 1.4641 14.1769 2.1209 H 0 0 0 0 0 0 1.2931 13.6592 0.4647 H 0 0 0 0 0 0 3.7779 10.0119 1.9065 H 0 0 0 0 0 0 4.3365 9.8781 0.2547 H 0 0 0 0 0 0 3.0896 7.4799 1.1795 H 0 0 0 0 0 0 3.2340 7.6928 -0.5724 H 0 0 0 0 0 0 3.4879 5.4537 0.0151 H 0 0 0 0 0 0 3.2971 3.0381 -0.2912 H 0 0 0 0 0 0 1.9217 1.0177 -0.6006 H 0 0 0 0 0 0 -0.3099 -0.0395 -0.8286 H 0 0 0 0 0 0 -2.3680 1.3541 -0.7464 H 0 0 0 0 0 0 -2.2005 3.8085 -0.4360 H 0 0 0 0 0 0 -0.8223 5.8198 -0.1272 H 0 0 0 0 0 0 1.2116 9.2392 -1.1454 H 0 0 0 0 0 0 3.2063 11.6270 0.6205 N 0 3 0 0 0 0 2.6027 11.5626 -0.1980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 47 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03864523 > 8_R_22_10_7_9 > 40.7551 > 4.47676e-05 > 1 > 8_R_22_10_7_9 > 8_R_22_10_7_9 > ZINC03864523-2434 $$$$ ZINC03864526 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.5278 1.3830 -6.7782 C 0 0 0 0 0 0 1.6173 0.2382 -6.3218 C 0 0 0 0 0 0 1.0571 0.4779 -4.9328 C 0 0 0 0 0 0 -0.1659 1.1571 -4.7694 C 0 0 0 0 0 0 -0.6817 1.3827 -3.4792 C 0 0 0 0 0 0 0.0119 0.9377 -2.3361 C 0 0 0 0 0 0 1.2435 0.2564 -2.5062 C 0 0 0 0 0 0 1.7601 0.0304 -3.7970 C 0 0 0 0 0 0 -0.5675 1.2034 -1.1145 O 0 0 0 0 0 0 0.1001 0.7633 0.0562 C 0 0 0 0 0 0 -0.7779 1.1971 1.2378 C 0 0 1 0 0 0 -1.8144 0.9205 1.0344 H 0 0 0 0 0 0 -0.3206 0.6110 2.5846 C 0 0 0 0 0 0 -0.0911 1.4697 4.9081 C 0 0 0 0 0 0 -0.7171 2.4214 5.9407 C 0 0 0 0 0 0 -2.1095 2.0699 6.2234 N 0 0 0 0 0 0 -2.9620 1.9298 5.0424 C 0 0 0 0 0 0 -2.3353 0.9856 4.0017 C 0 0 0 0 0 0 -2.6098 2.0523 7.4845 C 0 0 0 0 0 0 -3.8948 2.5762 7.7599 C 0 0 0 0 0 0 -4.4140 2.5558 9.0690 C 0 0 0 0 0 0 -3.6562 2.0089 10.1204 C 0 0 0 0 0 0 -2.3778 1.4832 9.8595 C 0 0 0 0 0 0 -1.8580 1.5054 8.5506 C 0 0 0 0 0 0 -0.6866 2.6045 1.3714 O 0 0 0 0 0 0 1.9863 2.3291 -6.8071 H 0 0 0 0 0 0 3.3768 1.5041 -6.1050 H 0 0 0 0 0 0 2.9200 1.1940 -7.7778 H 0 0 0 0 0 0 2.1694 -0.7026 -6.3319 H 0 0 0 0 0 0 0.7943 0.1147 -7.0271 H 0 0 0 0 0 0 -0.7115 1.5092 -5.6334 H 0 0 0 0 0 0 -1.6211 1.9043 -3.3694 H 0 0 0 0 0 0 1.8183 -0.1049 -1.6683 H 0 0 0 0 0 0 2.7017 -0.4868 -3.9147 H 0 0 0 0 0 0 0.1894 -0.3245 0.0383 H 0 0 0 0 0 0 1.1023 1.1901 0.1318 H 0 0 0 0 0 0 -0.5475 -0.4541 2.6593 H 0 0 0 0 0 0 0.7659 0.7005 2.6438 H 0 0 0 0 0 0 0.0306 0.4770 5.3454 H 0 0 0 0 0 0 0.9065 1.8298 4.6506 H 0 0 0 0 0 0 -0.6969 3.4453 5.5628 H 0 0 0 0 0 0 -0.1095 2.4373 6.8464 H 0 0 0 0 0 0 -3.1321 2.9180 4.6106 H 0 0 0 0 0 0 -3.9435 1.5401 5.3194 H 0 0 0 0 0 0 -2.9473 0.9926 3.0991 H 0 0 0 0 0 0 -2.3484 -0.0368 4.3842 H 0 0 0 0 0 0 -4.4950 3.0195 6.9798 H 0 0 0 0 0 0 -5.3940 2.9651 9.2687 H 0 0 0 0 0 0 -4.0548 1.9938 11.1255 H 0 0 0 0 0 0 -1.7964 1.0598 10.6661 H 0 0 0 0 0 0 -0.8815 1.0780 8.3831 H 0 0 0 0 0 0 -0.7609 2.9743 0.4934 H 0 0 0 0 0 0 -0.9374 1.3795 3.6926 N 0 3 0 0 0 0 -0.9811 2.3153 3.2957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03864526 > 11_R_25_10_13_12 > 39.2266 > 8.53941e-05 > 1 > 11_R_25_10_13_12 > 11_R_25_10_13_12 > ZINC03864526-2435 $$$$ ZINC03865419 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.2505 10.9415 -5.6763 C 0 0 0 0 0 0 -6.7560 9.6278 -5.7890 C 0 0 0 0 0 0 -6.6222 8.8245 -4.6395 C 0 0 0 0 0 0 -6.9768 9.3332 -3.3717 C 0 0 0 0 0 0 -7.4805 10.6470 -3.2651 C 0 0 0 0 0 0 -7.6140 11.4503 -4.4147 C 0 0 0 0 0 0 -6.8514 8.4642 -2.1349 C 0 0 0 0 0 0 -5.7383 7.5841 -2.2174 O 0 0 0 0 0 0 -5.5809 6.7754 -1.0670 C 0 0 0 0 0 0 -4.3381 5.9192 -1.3358 C 0 0 2 0 0 0 -4.4525 5.4098 -2.2948 H 0 0 0 0 0 0 -4.0228 4.9109 -0.2188 C 0 0 0 0 0 0 -1.9542 4.1623 0.9454 C 0 0 0 0 0 0 -0.4618 3.8330 0.7506 C 0 0 0 0 0 0 -0.2901 2.7897 -0.2569 N 0 0 0 0 0 0 -0.9195 3.0855 -1.5427 C 0 0 0 0 0 0 -2.4158 3.3923 -1.3648 C 0 0 0 0 0 0 0.2673 1.5861 0.0337 C 0 0 0 0 0 0 1.4844 1.5358 0.7503 C 0 0 0 0 0 0 2.0845 0.3000 1.0617 C 0 0 0 0 0 0 1.4709 -0.9023 0.6638 C 0 0 0 0 0 0 0.2543 -0.8661 -0.0428 C 0 0 0 0 0 0 -0.3479 0.3673 -0.3554 C 0 0 0 0 0 0 -1.5399 0.3720 -1.0035 F 0 0 0 0 0 0 -3.2320 6.7982 -1.4049 O 0 0 0 0 0 0 -7.3552 11.5578 -6.5581 H 0 0 0 0 0 0 -6.4830 9.2369 -6.7588 H 0 0 0 0 0 0 -6.2479 7.8159 -4.7338 H 0 0 0 0 0 0 -7.7674 11.0460 -2.3029 H 0 0 0 0 0 0 -7.9983 12.4570 -4.3302 H 0 0 0 0 0 0 -7.7743 7.8934 -2.0206 H 0 0 0 0 0 0 -6.7516 9.1039 -1.2561 H 0 0 0 0 0 0 -6.4605 6.1438 -0.9304 H 0 0 0 0 0 0 -5.4609 7.3856 -0.1694 H 0 0 0 0 0 0 -4.7178 4.0693 -0.2255 H 0 0 0 0 0 0 -4.1528 5.4127 0.7420 H 0 0 0 0 0 0 -2.4565 3.3182 1.4219 H 0 0 0 0 0 0 -2.0480 5.0124 1.6234 H 0 0 0 0 0 0 -0.0326 3.5276 1.7069 H 0 0 0 0 0 0 0.0895 4.7216 0.4373 H 0 0 0 0 0 0 -0.4116 3.9438 -1.9864 H 0 0 0 0 0 0 -0.7786 2.2672 -2.2515 H 0 0 0 0 0 0 -2.9455 2.4900 -1.0544 H 0 0 0 0 0 0 -2.8362 3.6894 -2.3261 H 0 0 0 0 0 0 1.9828 2.4456 1.0509 H 0 0 0 0 0 0 3.0208 0.2742 1.6017 H 0 0 0 0 0 0 1.9318 -1.8512 0.9011 H 0 0 0 0 0 0 -0.2241 -1.7869 -0.3428 H 0 0 0 0 0 0 -3.5216 7.5452 -1.9281 H 0 0 0 0 0 0 -2.6166 4.4608 -0.3513 N 0 3 0 0 0 0 -2.1700 5.2961 -0.7227 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03865419 > 10_S_25_9_12_11 > 51.224 > 0.000128432 > 1 > 10_S_25_9_12_11 > 10_S_25_9_12_11 > ZINC03865419-2436 $$$$ ZINC03865435 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.8007 0.3595 -8.5833 C 0 0 0 0 0 0 -3.0581 0.9663 -8.7553 C 0 0 0 0 0 0 -3.7800 1.4066 -7.6309 C 0 0 0 0 0 0 -3.2507 1.2427 -6.3368 C 0 0 0 0 0 0 -1.9818 0.6295 -6.1494 C 0 0 0 0 0 0 -1.2675 0.1939 -7.2902 C 0 0 0 0 0 0 -1.4417 0.4532 -4.9131 N 0 0 0 0 0 0 -0.0716 0.8781 -4.6191 C 0 0 0 0 0 0 0.6225 -0.0552 -3.6122 C 0 0 0 0 0 0 -1.5697 -0.7616 -2.7412 C 0 0 0 0 0 0 -2.2742 0.1676 -3.7424 C 0 0 0 0 0 0 0.4575 -0.9931 -1.3129 C 0 0 0 0 0 0 -0.0527 -0.4798 0.0448 C 0 0 1 0 0 0 -1.0664 -0.8402 0.2313 H 0 0 0 0 0 0 0.8481 -0.8756 1.2232 C 0 0 0 0 0 0 0.1387 -0.5245 2.3997 O 0 0 0 0 0 0 0.7243 -0.7800 3.6208 C 0 0 0 0 0 0 2.0136 -1.3698 3.7820 C 0 0 0 0 0 0 2.5500 -1.6015 5.0696 C 0 0 0 0 0 0 1.7762 -1.2339 6.1797 C 0 0 0 0 0 0 0.5307 -0.6640 6.0337 C 0 0 0 0 0 0 -0.0244 -0.4235 4.7674 C 0 0 0 0 0 0 0.0014 -0.4074 7.2565 O 0 0 0 0 0 0 0.9615 -0.8370 8.1888 C 0 0 0 0 0 0 2.0707 -1.3542 7.4981 O 0 0 0 0 0 0 -0.0692 0.9331 -0.0538 O 0 0 0 0 0 0 -3.9659 1.6992 -5.2791 F 0 0 0 0 0 0 -1.2462 0.0177 -9.4461 H 0 0 0 0 0 0 -3.4688 1.0952 -9.7472 H 0 0 0 0 0 0 -4.7436 1.8782 -7.7573 H 0 0 0 0 0 0 -0.3083 -0.2905 -7.1897 H 0 0 0 0 0 0 -0.1126 1.8924 -4.2172 H 0 0 0 0 0 0 0.5304 0.9485 -5.5263 H 0 0 0 0 0 0 1.5879 0.3735 -3.3376 H 0 0 0 0 0 0 0.8240 -1.0207 -4.0798 H 0 0 0 0 0 0 -1.4876 -1.7633 -3.1672 H 0 0 0 0 0 0 -2.1839 -0.8494 -1.8443 H 0 0 0 0 0 0 -2.5397 1.1107 -3.2603 H 0 0 0 0 0 0 -3.2138 -0.2957 -4.0512 H 0 0 0 0 0 0 1.5330 -0.8121 -1.3633 H 0 0 0 0 0 0 0.3203 -2.0713 -1.4143 H 0 0 0 0 0 0 1.0241 -1.9528 1.2112 H 0 0 0 0 0 0 1.8135 -0.3683 1.1694 H 0 0 0 0 0 0 2.6183 -1.6563 2.9362 H 0 0 0 0 0 0 3.5249 -2.0471 5.2028 H 0 0 0 0 0 0 -1.0030 0.0240 4.6800 H 0 0 0 0 0 0 0.5332 -1.6113 8.8270 H 0 0 0 0 0 0 1.2750 0.0048 8.8078 H 0 0 0 0 0 0 -0.1957 1.2761 0.8289 H 0 0 0 0 0 0 -0.2175 -0.2522 -2.4060 N 0 3 0 0 0 0 -0.3486 0.6653 -1.9859 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 50 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03865435 > 13_S_26_15_12_14 > 64.4582 > 0.000100344 > 1 > 13_S_26_15_12_14 > 13_S_26_15_12_14 > ZINC03865435-2437 $$$$ ZINC03865436 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.9997 0.1300 6.1958 C 0 0 0 0 0 0 5.3844 -0.6849 7.1632 C 0 0 0 0 0 0 4.1082 -1.2217 6.9138 C 0 0 0 0 0 0 3.4452 -0.9471 5.7027 C 0 0 0 0 0 0 4.0554 -0.1235 4.7176 C 0 0 0 0 0 0 5.3398 0.4070 4.9827 C 0 0 0 0 0 0 3.4422 0.1641 3.5376 N 0 0 0 0 0 0 4.1364 -0.0146 2.2610 C 0 0 0 0 0 0 3.7264 1.0473 1.2269 C 0 0 0 0 0 0 1.5851 1.3765 2.3973 C 0 0 0 0 0 0 1.9893 0.3249 3.4435 C 0 0 0 0 0 0 1.7745 1.9858 -0.0064 C 0 0 0 0 0 0 1.8550 1.2180 -1.3374 C 0 0 2 0 0 0 2.8926 1.1367 -1.6674 H 0 0 0 0 0 0 1.0183 1.8520 -2.4575 C 0 0 0 0 0 0 1.3698 1.1692 -3.6496 O 0 0 0 0 0 0 0.7621 1.5478 -4.8271 C 0 0 0 0 0 0 -0.2151 2.5830 -4.9262 C 0 0 0 0 0 0 -0.7961 2.9159 -6.1715 C 0 0 0 0 0 0 -0.3822 2.1979 -7.3027 C 0 0 0 0 0 0 0.5604 1.1971 -7.2165 C 0 0 0 0 0 0 1.1521 0.8473 -5.9930 C 0 0 0 0 0 0 0.7772 0.6690 -8.4474 O 0 0 0 0 0 0 -0.0671 1.3740 -9.3224 C 0 0 0 0 0 0 -0.7887 2.3316 -8.5896 O 0 0 0 0 0 0 1.3454 -0.0770 -1.0738 O 0 0 0 0 0 0 2.2256 -1.5000 5.4892 F 0 0 0 0 0 0 6.9791 0.5460 6.3874 H 0 0 0 0 0 0 5.8896 -0.8994 8.0949 H 0 0 0 0 0 0 3.6331 -1.8526 7.6508 H 0 0 0 0 0 0 5.8305 1.0494 4.2676 H 0 0 0 0 0 0 3.8989 -1.0113 1.8839 H 0 0 0 0 0 0 5.2199 -0.0015 2.3882 H 0 0 0 0 0 0 4.1866 0.8063 0.2680 H 0 0 0 0 0 0 4.1143 2.0223 1.5280 H 0 0 0 0 0 0 1.8545 2.3728 2.7525 H 0 0 0 0 0 0 0.5000 1.3629 2.2814 H 0 0 0 0 0 0 1.5440 -0.6416 3.1986 H 0 0 0 0 0 0 1.5779 0.6165 4.4123 H 0 0 0 0 0 0 2.3314 2.9237 -0.0471 H 0 0 0 0 0 0 0.7307 2.2534 0.1695 H 0 0 0 0 0 0 -0.0499 1.7695 -2.2469 H 0 0 0 0 0 0 1.2692 2.9099 -2.5557 H 0 0 0 0 0 0 -0.5420 3.1417 -4.0636 H 0 0 0 0 0 0 -1.5369 3.6973 -6.2576 H 0 0 0 0 0 0 1.8890 0.0593 -5.9524 H 0 0 0 0 0 0 -0.7599 0.6812 -9.8023 H 0 0 0 0 0 0 0.5300 1.8715 -10.0880 H 0 0 0 0 0 0 1.1986 -0.5000 -1.9178 H 0 0 0 0 0 0 2.2498 1.1169 1.0976 N 0 3 0 0 0 0 1.9408 0.1981 0.7886 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 50 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03865436 > 13_R_26_15_12_14 > 64.4888 > 4.60506e-05 > 1 > 13_R_26_15_12_14 > 13_R_26_15_12_14 > ZINC03865436-2438 $$$$ ZINC03865453 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.2216 -1.8037 1.1949 C 0 0 0 0 0 0 -1.6748 -2.0076 -0.0135 C 0 0 0 0 0 0 -0.2718 -2.5333 -0.2435 C 0 0 0 0 0 0 0.4229 -1.8680 -1.4192 C 0 0 0 0 0 0 0.5502 -2.5635 -2.6400 C 0 0 0 0 0 0 1.1857 -1.9573 -3.7391 C 0 0 0 0 0 0 1.6990 -0.6532 -3.6207 C 0 0 0 0 0 0 1.5733 0.0468 -2.4057 C 0 0 0 0 0 0 0.9281 -0.5535 -1.2970 C 0 0 0 0 0 0 0.7776 0.0798 -0.0849 O 0 0 0 0 0 0 0.6811 1.4926 -0.0966 C 0 0 0 0 0 0 0.0551 1.8705 1.2515 C 0 0 1 0 0 0 0.5958 1.3632 2.0529 H 0 0 0 0 0 0 0.0168 3.3875 1.5024 C 0 0 0 0 0 0 -1.6381 4.9921 2.4366 C 0 0 0 0 0 0 -2.7589 5.1473 3.4774 C 0 0 0 0 0 0 -2.2981 4.8609 4.8381 N 0 0 0 0 0 0 -1.5496 3.6126 4.9966 C 0 0 0 0 0 0 -0.4290 3.4741 3.9525 C 0 0 0 0 0 0 -2.7970 5.5233 5.9168 C 0 0 0 0 0 0 -1.9504 5.8034 7.0150 C 0 0 0 0 0 0 -2.4362 6.4898 8.1449 C 0 0 0 0 0 0 -3.7790 6.9056 8.1942 C 0 0 0 0 0 0 -4.6342 6.6327 7.1109 C 0 0 0 0 0 0 -4.1525 5.9471 5.9796 C 0 0 0 0 0 0 -5.0119 5.6830 4.9646 F 0 0 0 0 0 0 -1.2934 1.4356 1.2519 O 0 0 0 0 0 0 -1.6702 -2.0035 2.1027 H 0 0 0 0 0 0 -3.2356 -1.4420 1.2922 H 0 0 0 0 0 0 -2.2598 -1.8151 -0.9028 H 0 0 0 0 0 0 -0.3374 -3.6065 -0.4271 H 0 0 0 0 0 0 0.3333 -2.4150 0.6564 H 0 0 0 0 0 0 0.1614 -3.5669 -2.7407 H 0 0 0 0 0 0 1.2835 -2.4958 -4.6715 H 0 0 0 0 0 0 2.1948 -0.1928 -4.4634 H 0 0 0 0 0 0 1.9916 1.0393 -2.3437 H 0 0 0 0 0 0 1.6787 1.9247 -0.1892 H 0 0 0 0 0 0 0.0715 1.8545 -0.9276 H 0 0 0 0 0 0 1.0072 3.7842 1.7327 H 0 0 0 0 0 0 -0.3062 3.8769 0.5814 H 0 0 0 0 0 0 -0.9112 5.7979 2.5538 H 0 0 0 0 0 0 -2.0653 5.0920 1.4372 H 0 0 0 0 0 0 -3.5893 4.4791 3.2399 H 0 0 0 0 0 0 -3.1553 6.1634 3.4187 H 0 0 0 0 0 0 -2.2524 2.7827 4.8990 H 0 0 0 0 0 0 -1.1284 3.5218 5.9988 H 0 0 0 0 0 0 0.0232 2.4859 4.0445 H 0 0 0 0 0 0 0.3574 4.2026 4.1584 H 0 0 0 0 0 0 -0.9112 5.5126 6.9997 H 0 0 0 0 0 0 -1.7769 6.7017 8.9753 H 0 0 0 0 0 0 -4.1541 7.4320 9.0610 H 0 0 0 0 0 0 -5.6677 6.9448 7.1454 H 0 0 0 0 0 0 -1.3002 0.5486 0.8910 H 0 0 0 0 0 0 -0.9558 3.6839 2.5814 N 0 3 0 0 0 0 -1.6605 2.9662 2.4266 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03865453 > 12_R_27_11_14_13 > 53.6811 > 7.29098e-05 > 1 > 12_R_27_11_14_13 > 12_R_27_11_14_13 > ZINC03865453-2439 $$$$ ZINC03865719 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.5685 -2.9587 0.6270 C 0 0 0 0 0 0 1.4547 -2.1046 0.8462 O 0 0 0 0 0 0 1.5240 -0.8101 0.3836 C 0 0 0 0 0 0 0.3960 0.0030 0.5982 C 0 0 0 0 0 0 0.3741 1.3400 0.1596 C 0 0 0 0 0 0 1.4890 1.8967 -0.5055 C 0 0 0 0 0 0 2.6235 1.0817 -0.7198 C 0 0 0 0 0 0 2.6434 -0.2572 -0.2829 C 0 0 0 0 0 0 1.4715 3.1866 -0.9248 N 0 0 0 0 0 0 0.2930 3.7937 -1.5448 C 0 0 0 0 0 0 0.0001 5.1822 -0.9544 C 0 0 0 0 0 0 2.3851 5.4260 -0.3624 C 0 0 0 0 0 0 2.6706 4.0252 -0.9335 C 0 0 0 0 0 0 0.9674 7.4541 -0.6202 C 0 0 0 0 0 0 0.3622 8.2251 -1.8058 C 0 0 1 0 0 0 -0.6829 7.9431 -1.9491 H 0 0 0 0 0 0 0.4556 9.7497 -1.6538 C 0 0 0 0 0 0 -0.3239 10.2964 -2.7040 O 0 0 0 0 0 0 -0.4188 11.6675 -2.8064 C 0 0 0 0 0 0 0.2196 12.5808 -1.9321 C 0 0 0 0 0 0 0.0617 13.9669 -2.1201 C 0 0 0 0 0 0 -0.7299 14.4572 -3.1755 C 0 0 0 0 0 0 -1.3750 13.5581 -4.0583 C 0 0 0 0 0 0 -1.2083 12.1735 -3.8584 C 0 0 0 0 0 0 -2.1678 13.9428 -5.1170 O 0 0 0 0 0 0 -2.3555 15.3324 -5.3455 C 0 0 0 0 0 0 1.1106 7.8410 -2.9456 O 0 0 0 0 0 0 2.7699 -3.0869 -0.4374 H 0 0 0 0 0 0 3.4641 -2.5816 1.1224 H 0 0 0 0 0 0 2.3535 -3.9436 1.0417 H 0 0 0 0 0 0 -0.4621 -0.4092 1.1093 H 0 0 0 0 0 0 -0.5079 1.9271 0.3627 H 0 0 0 0 0 0 3.4900 1.4609 -1.2399 H 0 0 0 0 0 0 3.5297 -0.8423 -0.4749 H 0 0 0 0 0 0 0.4784 3.8769 -2.6174 H 0 0 0 0 0 0 -0.5880 3.1570 -1.4539 H 0 0 0 0 0 0 -0.3243 5.0792 0.0828 H 0 0 0 0 0 0 -0.8272 5.6353 -1.5018 H 0 0 0 0 0 0 2.2062 5.3542 0.7121 H 0 0 0 0 0 0 3.2685 6.0527 -0.4961 H 0 0 0 0 0 0 3.4685 3.5661 -0.3466 H 0 0 0 0 0 0 3.0426 4.0971 -1.9573 H 0 0 0 0 0 0 0.3365 7.5191 0.2682 H 0 0 0 0 0 0 1.9185 7.9222 -0.3590 H 0 0 0 0 0 0 0.0387 10.0549 -0.6922 H 0 0 0 0 0 0 1.4922 10.0891 -1.7035 H 0 0 0 0 0 0 0.8359 12.2519 -1.1100 H 0 0 0 0 0 0 0.5500 14.6618 -1.4519 H 0 0 0 0 0 0 -0.8264 15.5269 -3.2868 H 0 0 0 0 0 0 -1.7015 11.4886 -4.5321 H 0 0 0 0 0 0 -3.0021 15.4704 -6.2122 H 0 0 0 0 0 0 -2.8383 15.8151 -4.4948 H 0 0 0 0 0 0 -1.4100 15.8334 -5.5574 H 0 0 0 0 0 0 0.8863 8.4505 -3.6467 H 0 0 0 0 0 0 1.2065 6.0457 -1.0180 N 0 3 0 0 0 0 1.4388 6.1465 -2.0034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 55 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 55 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03865719 > 15_S_27_17_14_16 > 42.571 > 0.000118946 > 1 > 15_S_27_17_14_16 > 15_S_27_17_14_16 > ZINC03865719-2440 $$$$ ZINC03866695 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.9216 -0.9170 -3.7168 C 0 0 0 0 0 0 1.7342 -0.7275 -4.4471 C 0 0 0 0 0 0 0.6734 0.0105 -3.8871 C 0 0 0 0 0 0 0.7825 0.5704 -2.5954 C 0 0 0 0 0 0 1.9798 0.3705 -1.8703 C 0 0 0 0 0 0 3.0434 -0.3659 -2.4280 C 0 0 0 0 0 0 -0.3795 1.3073 -2.0631 C 0 0 0 0 0 0 -0.7901 1.4594 -0.7856 C 0 0 0 0 0 0 -0.1805 0.8050 0.4354 C 0 0 0 0 0 0 -1.2248 1.0476 1.5364 C 0 0 0 0 0 0 -2.2173 2.0031 0.8931 C 0 0 0 0 0 0 -1.9644 2.2193 -0.4119 C 0 0 0 0 0 0 -2.6869 3.0452 -1.2653 N 0 0 0 0 0 0 -2.1632 4.3060 -1.7870 C 0 0 0 0 0 0 -2.2385 4.3716 -3.3267 C 0 0 0 0 0 0 -3.5529 4.0506 -3.7734 O 0 0 0 0 0 0 -3.9407 2.7395 -3.3737 C 0 0 0 0 0 0 -3.9735 2.6599 -1.8371 C 0 0 0 0 0 0 -3.3342 2.6360 1.6025 C 0 0 0 0 0 0 -3.7330 2.5150 2.8226 N 0 0 0 0 0 0 -3.1044 1.6660 3.6675 N 0 0 0 0 0 0 -3.4719 1.4428 4.9361 C 0 0 0 0 0 0 -4.4595 1.9536 5.4629 O 0 0 0 0 0 0 -2.6345 0.4362 5.6721 C 0 0 0 0 0 0 -1.2351 0.3608 5.4725 C 0 0 0 0 0 0 -0.4652 -0.5848 6.1784 C 0 0 0 0 0 0 -1.0842 -1.4547 7.0960 C 0 0 0 0 0 0 -2.4725 -1.3733 7.3148 C 0 0 0 0 0 0 -3.2425 -0.4278 6.6093 C 0 0 0 0 0 0 3.7371 -1.4824 -4.1443 H 0 0 0 0 0 0 1.6350 -1.1503 -5.4363 H 0 0 0 0 0 0 -0.2352 0.1404 -4.4573 H 0 0 0 0 0 0 2.1135 0.7974 -0.8908 H 0 0 0 0 0 0 3.9556 -0.5047 -1.8659 H 0 0 0 0 0 0 -0.9606 1.8037 -2.8216 H 0 0 0 0 0 0 0.0077 -0.2569 0.2715 H 0 0 0 0 0 0 0.7538 1.3009 0.6962 H 0 0 0 0 0 0 -1.7198 0.1152 1.8127 H 0 0 0 0 0 0 -0.7527 1.4888 2.4145 H 0 0 0 0 0 0 -2.7444 5.1230 -1.3580 H 0 0 0 0 0 0 -1.1329 4.4494 -1.4576 H 0 0 0 0 0 0 -1.5151 3.7005 -3.7890 H 0 0 0 0 0 0 -1.9861 5.3760 -3.6669 H 0 0 0 0 0 0 -3.2556 1.9982 -3.7883 H 0 0 0 0 0 0 -4.9282 2.5218 -3.7808 H 0 0 0 0 0 0 -4.2342 1.6481 -1.5232 H 0 0 0 0 0 0 -4.7484 3.3222 -1.4495 H 0 0 0 0 0 0 -3.9021 3.3119 0.9635 H 0 0 0 0 0 0 -2.3234 1.1620 3.2760 H 0 0 0 0 0 0 -0.7374 1.0352 4.7915 H 0 0 0 0 0 0 0.6029 -0.6383 6.0228 H 0 0 0 0 0 0 -0.4935 -2.1777 7.6400 H 0 0 0 0 0 0 -2.9481 -2.0325 8.0268 H 0 0 0 0 0 0 -4.3077 -0.3636 6.7858 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03866695 > 63.2579 > 7.62951e-05 > 1 > ZINC03866695-2441 $$$$ ZINC03866697 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.5691 2.5611 0.3751 C 0 0 0 0 0 0 1.1905 1.8189 -0.7601 C 0 0 0 0 0 0 -0.1365 1.3660 -0.8959 C 0 0 0 0 0 0 -1.0961 1.6610 0.0948 C 0 0 0 0 0 0 -0.7055 2.3908 1.2375 C 0 0 0 0 0 0 0.6207 2.8444 1.3763 C 0 0 0 0 0 0 -2.4715 1.1710 -0.0614 C 0 0 0 0 0 0 -3.6439 1.8305 0.0721 C 0 0 0 0 0 0 -4.9577 1.0797 0.0600 C 0 0 0 0 0 0 -5.9743 2.1182 0.5505 C 0 0 0 0 0 0 -5.1921 3.4146 0.5050 C 0 0 0 0 0 0 -3.8766 3.2582 0.2541 C 0 0 0 0 0 0 -2.9403 4.2737 0.0629 N 0 0 0 0 0 0 -2.1835 4.4190 -1.1774 C 0 0 0 0 0 0 -2.2918 5.8568 -1.7132 C 0 0 0 0 0 0 -1.8275 6.7706 -0.7218 O 0 0 0 0 0 0 -2.6030 6.7027 0.4709 C 0 0 0 0 0 0 -2.5657 5.2755 1.0596 C 0 0 0 0 0 0 -5.8747 4.6858 0.6399 C 0 0 0 0 0 0 -7.1377 4.8150 0.8337 N 0 0 0 0 0 0 -7.6246 6.0769 0.9257 N 0 0 0 0 0 0 -8.9185 6.3745 1.1114 C 0 0 0 0 0 0 -9.8157 5.5350 1.1640 O 0 0 0 0 0 0 -9.2278 7.8432 1.1679 C 0 0 0 0 0 0 -8.3464 8.7542 1.7984 C 0 0 0 0 0 0 -8.6595 10.1272 1.8502 C 0 0 0 0 0 0 -9.8581 10.5992 1.2822 C 0 0 0 0 0 0 -10.7488 9.6973 0.6700 C 0 0 0 0 0 0 -10.4366 8.3245 0.6187 C 0 0 0 0 0 0 2.5872 2.9075 0.4804 H 0 0 0 0 0 0 1.9184 1.5943 -1.5262 H 0 0 0 0 0 0 -0.4198 0.7961 -1.7689 H 0 0 0 0 0 0 -1.4321 2.6060 2.0075 H 0 0 0 0 0 0 0.9098 3.4070 2.2519 H 0 0 0 0 0 0 -2.5359 0.1006 -0.1894 H 0 0 0 0 0 0 -5.1823 0.7540 -0.9563 H 0 0 0 0 0 0 -4.9276 0.2041 0.7097 H 0 0 0 0 0 0 -6.2910 1.9166 1.5746 H 0 0 0 0 0 0 -6.8588 2.1525 -0.0876 H 0 0 0 0 0 0 -1.1359 4.1782 -0.9944 H 0 0 0 0 0 0 -2.5457 3.7112 -1.9242 H 0 0 0 0 0 0 -3.3205 6.0907 -1.9922 H 0 0 0 0 0 0 -1.6840 5.9685 -2.6112 H 0 0 0 0 0 0 -3.6225 7.0216 0.2564 H 0 0 0 0 0 0 -2.2007 7.4131 1.1933 H 0 0 0 0 0 0 -3.2110 5.2031 1.9355 H 0 0 0 0 0 0 -1.5543 5.0582 1.4042 H 0 0 0 0 0 0 -5.2252 5.5536 0.5602 H 0 0 0 0 0 0 -6.9635 6.8297 0.8247 H 0 0 0 0 0 0 -7.4340 8.4091 2.2621 H 0 0 0 0 0 0 -7.9852 10.8193 2.3340 H 0 0 0 0 0 0 -10.1003 11.6514 1.3251 H 0 0 0 0 0 0 -11.6748 10.0557 0.2436 H 0 0 0 0 0 0 -11.1278 7.6338 0.1548 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03866697 > 66.633 > 8.2521e-05 > 1 > ZINC03866697-2442 $$$$ ZINC03868093 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.0091 3.3193 0.1616 C 0 0 0 0 0 0 -1.6593 2.7515 -0.2807 C 0 0 0 0 0 0 -1.2254 1.8183 0.6974 O 0 0 0 0 0 0 -0.0181 1.1827 0.5042 C 0 0 0 0 0 0 0.8238 1.3886 -0.6169 C 0 0 0 0 0 0 2.0431 0.6937 -0.7321 C 0 0 0 0 0 0 2.4421 -0.2181 0.2710 C 0 0 0 0 0 0 1.6055 -0.4246 1.3904 C 0 0 0 0 0 0 0.3873 0.2721 1.4994 C 0 0 0 0 0 0 3.6805 -0.9256 0.1552 N 0 0 0 0 0 0 3.6214 -2.2397 -0.1976 C 0 0 0 0 0 0 2.5909 -2.8002 -0.5827 O 0 0 0 0 0 0 4.8751 -3.0539 -0.0513 C 0 0 0 0 0 0 4.8170 -4.4662 -0.0497 C 0 0 0 0 0 0 5.9852 -5.2247 0.1456 C 0 0 0 0 0 0 7.2119 -4.5712 0.3547 C 0 0 0 0 0 0 7.2719 -3.1648 0.3433 C 0 0 0 0 0 0 6.1071 -2.3902 0.1132 C 0 0 0 0 0 0 6.1132 -0.9085 0.0437 C 0 0 0 0 0 0 7.1771 -0.1283 -0.2634 C 0 0 0 0 0 0 8.4382 -0.5354 -0.6654 N 0 0 0 0 0 0 9.3685 0.4329 -1.0797 N 0 0 2 0 0 0 10.3474 -0.2213 -1.9714 C 0 0 0 0 0 0 9.6727 -0.7936 -3.2368 C 0 0 0 0 0 0 11.3634 0.8407 -2.4204 C 0 0 0 0 0 0 11.1242 -1.3444 -1.2504 C 0 0 0 0 0 0 4.8429 -0.2348 0.3775 C 0 0 0 0 0 0 4.8223 0.9203 0.8165 O 0 0 0 0 0 0 -3.7511 2.5268 0.2601 H 0 0 0 0 0 0 -2.9233 3.8197 1.1263 H 0 0 0 0 0 0 -3.3843 4.0438 -0.5611 H 0 0 0 0 0 0 -0.9357 3.5620 -0.3814 H 0 0 0 0 0 0 -1.7666 2.2641 -1.2510 H 0 0 0 0 0 0 0.5582 2.0767 -1.4040 H 0 0 0 0 0 0 2.6708 0.8689 -1.5936 H 0 0 0 0 0 0 1.8895 -1.1158 2.1704 H 0 0 0 0 0 0 -0.2472 0.1084 2.3578 H 0 0 0 0 0 0 3.8699 -4.9712 -0.1855 H 0 0 0 0 0 0 5.9356 -6.3046 0.1539 H 0 0 0 0 0 0 8.1073 -5.1500 0.5319 H 0 0 0 0 0 0 8.2240 -2.6992 0.5447 H 0 0 0 0 0 0 7.0788 0.9512 -0.2509 H 0 0 0 0 0 0 8.5854 -1.4874 -0.9753 H 0 0 0 0 0 0 9.8314 0.8362 -0.2652 H 0 0 0 0 0 0 9.0954 -0.0258 -3.7538 H 0 0 0 0 0 0 10.4114 -1.1747 -3.9428 H 0 0 0 0 0 0 8.9932 -1.6165 -3.0151 H 0 0 0 0 0 0 11.8916 1.2738 -1.5700 H 0 0 0 0 0 0 12.1145 0.4238 -3.0925 H 0 0 0 0 0 0 10.8726 1.6593 -2.9488 H 0 0 0 0 0 0 10.4881 -2.1857 -0.9755 H 0 0 0 0 0 0 11.9170 -1.7445 -1.8838 H 0 0 0 0 0 0 11.5945 -0.9771 -0.3374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 M END > ZINC03868093 > 56.2455 > 7.80541e-05 > 1 > 22_S_21_23_44 > 22_S_21_23_44 > ZINC03868093-2443 $$$$ ZINC03868193 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.0635 4.4901 9.1010 C 0 0 0 0 0 0 -3.2627 3.4665 8.1549 C 0 0 0 0 0 0 -2.2603 2.4996 7.9426 C 0 0 0 0 0 0 -1.0500 2.5535 8.6720 C 0 0 0 0 0 0 -0.8650 3.5724 9.6303 C 0 0 0 0 0 0 -1.8663 4.5412 9.8403 C 0 0 0 0 0 0 0.0102 1.5497 8.4707 C 0 0 0 0 0 0 0.5308 1.2237 7.3363 N 0 0 0 0 0 0 0.1903 1.9050 6.2136 N 0 0 0 0 0 0 0.6820 1.6188 4.9991 C 0 0 0 0 0 0 1.4534 0.6885 4.7785 O 0 0 0 0 0 0 0.2447 2.5152 3.8370 C 0 0 0 0 0 0 0.9412 2.1115 2.5137 C 0 0 0 0 0 0 0.8315 2.1911 0.0524 C 0 0 0 0 0 0 0.2361 2.9229 -1.1629 C 0 0 0 0 0 0 0.5531 4.3512 -1.1449 N 0 0 0 0 0 0 0.2849 5.0404 0.1178 C 0 0 0 0 0 0 0.8920 4.2931 1.3165 C 0 0 0 0 0 0 0.9081 5.0211 -2.2705 C 0 0 0 0 0 0 0.3545 4.6704 -3.5243 C 0 0 0 0 0 0 0.7237 5.3647 -4.6927 C 0 0 0 0 0 0 1.6540 6.4175 -4.6238 C 0 0 0 0 0 0 2.2140 6.7742 -3.3837 C 0 0 0 0 0 0 1.8432 6.0811 -2.2150 C 0 0 0 0 0 0 -3.8352 5.2280 9.2724 H 0 0 0 0 0 0 -4.1925 3.4157 7.6060 H 0 0 0 0 0 0 -2.4333 1.7002 7.2356 H 0 0 0 0 0 0 0.0477 3.6190 10.2083 H 0 0 0 0 0 0 -1.7192 5.3195 10.5761 H 0 0 0 0 0 0 0.3896 1.0506 9.3636 H 0 0 0 0 0 0 -0.4436 2.6769 6.3640 H 0 0 0 0 0 0 0.4776 3.5445 4.1091 H 0 0 0 0 0 0 -0.8387 2.4364 3.7403 H 0 0 0 0 0 0 0.7536 1.0488 2.3415 H 0 0 0 0 0 0 2.0251 2.2119 2.6082 H 0 0 0 0 0 0 0.4799 1.1578 0.0537 H 0 0 0 0 0 0 1.9189 2.1510 -0.0413 H 0 0 0 0 0 0 0.6229 2.4572 -2.0719 H 0 0 0 0 0 0 -0.8483 2.8023 -1.1925 H 0 0 0 0 0 0 0.6482 6.0688 0.1035 H 0 0 0 0 0 0 -0.7973 5.1202 0.2354 H 0 0 0 0 0 0 1.9815 4.3524 1.2731 H 0 0 0 0 0 0 0.5868 4.7974 2.2332 H 0 0 0 0 0 0 -0.3738 3.8782 -3.6104 H 0 0 0 0 0 0 0.2899 5.0920 -5.6443 H 0 0 0 0 0 0 1.9379 6.9502 -5.5211 H 0 0 0 0 0 0 2.9328 7.5795 -3.3310 H 0 0 0 0 0 0 2.3075 6.3686 -1.2844 H 0 0 0 0 0 0 0.4673 2.8683 1.3245 N 0 3 0 0 0 0 -0.5420 2.8698 1.3387 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03868193 > 56.1832 > 0.000105907 > 1 > ZINC03868193-2444 $$$$ ZINC03868194 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.6610 6.4085 -4.6381 C 0 0 0 0 0 0 2.2221 6.7667 -3.3990 C 0 0 0 0 0 0 1.8507 6.0765 -2.2287 C 0 0 0 0 0 0 0.9137 5.0181 -2.2817 C 0 0 0 0 0 0 0.3589 4.6659 -3.5346 C 0 0 0 0 0 0 0.7288 5.3572 -4.7045 C 0 0 0 0 0 0 0.5579 4.3511 -1.1545 N 0 0 0 0 0 0 0.2376 2.9236 -1.1698 C 0 0 0 0 0 0 0.8303 2.1930 0.0476 C 0 0 0 0 0 0 0.8949 4.2975 1.3071 C 0 0 0 0 0 0 0.2905 5.0437 0.1064 C 0 0 0 0 0 0 0.9381 2.1179 2.5092 C 0 0 0 0 0 0 0.2438 2.5269 3.8325 C 0 0 0 0 0 0 0.6780 1.6305 4.9962 C 0 0 0 0 0 0 1.4435 0.6955 4.7764 O 0 0 0 0 0 0 0.1902 1.9209 6.2117 N 0 0 0 0 0 0 0.5331 1.2393 7.3342 N 0 0 0 0 0 0 0.0160 1.5576 8.4724 C 0 0 0 0 0 0 -1.0503 2.5527 8.6861 C 0 0 0 0 0 0 -0.8758 3.5548 9.6648 C 0 0 0 0 0 0 -1.8826 4.5162 9.8856 C 0 0 0 0 0 0 -3.0744 4.4740 9.1385 C 0 0 0 0 0 0 -3.2641 3.4661 8.1749 C 0 0 0 0 0 0 -2.2574 2.5059 7.9505 C 0 0 0 0 0 0 -4.0373 5.4003 9.3442 F 0 0 0 0 0 0 1.9454 6.9390 -5.5366 H 0 0 0 0 0 0 2.9423 7.5709 -3.3481 H 0 0 0 0 0 0 2.3158 6.3651 -1.2989 H 0 0 0 0 0 0 -0.3709 3.8749 -3.6189 H 0 0 0 0 0 0 0.2941 5.0834 -5.6553 H 0 0 0 0 0 0 0.6240 2.4551 -2.0775 H 0 0 0 0 0 0 -0.8471 2.8055 -1.2001 H 0 0 0 0 0 0 0.4763 1.1605 0.0506 H 0 0 0 0 0 0 1.9176 2.1502 -0.0454 H 0 0 0 0 0 0 1.9846 4.3541 1.2643 H 0 0 0 0 0 0 0.5903 4.8046 2.2225 H 0 0 0 0 0 0 0.6565 6.0712 0.0902 H 0 0 0 0 0 0 -0.7916 5.1266 0.2230 H 0 0 0 0 0 0 0.7465 1.0557 2.3392 H 0 0 0 0 0 0 2.0223 2.2145 2.6028 H 0 0 0 0 0 0 0.4813 3.5558 4.1021 H 0 0 0 0 0 0 -0.8399 2.4525 3.7361 H 0 0 0 0 0 0 -0.4385 2.6967 6.3605 H 0 0 0 0 0 0 0.4042 1.0564 9.3604 H 0 0 0 0 0 0 0.0334 3.5966 10.2487 H 0 0 0 0 0 0 -1.7470 5.2867 10.6310 H 0 0 0 0 0 0 -4.1908 3.4291 7.6208 H 0 0 0 0 0 0 -2.4250 1.7194 7.2282 H 0 0 0 0 0 0 0.4668 2.8737 1.3180 N 0 3 0 0 0 0 -0.5426 2.8779 1.3307 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03868194 > 54.0236 > 0.000106371 > 1 > ZINC03868194-2445 $$$$ ZINC03868195 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.0699 6.3129 10.2550 C 0 0 0 0 0 0 -4.1375 5.3666 9.1972 O 0 0 0 0 0 0 -3.1126 4.4565 9.0722 C 0 0 0 0 0 0 -3.2633 3.4623 8.0861 C 0 0 0 0 0 0 -2.2638 2.4921 7.8816 C 0 0 0 0 0 0 -1.0847 2.5093 8.6589 C 0 0 0 0 0 0 -0.9365 3.4907 9.6600 C 0 0 0 0 0 0 -1.9378 4.4611 9.8641 C 0 0 0 0 0 0 -0.0195 1.5092 8.4613 C 0 0 0 0 0 0 0.5269 1.2045 7.3329 N 0 0 0 0 0 0 0.2116 1.9049 6.2143 N 0 0 0 0 0 0 0.7212 1.6338 5.0038 C 0 0 0 0 0 0 1.5005 0.7101 4.7839 O 0 0 0 0 0 0 0.2922 2.5393 3.8457 C 0 0 0 0 0 0 0.9705 2.1246 2.5164 C 0 0 0 0 0 0 0.8391 2.2001 0.0560 C 0 0 0 0 0 0 0.2367 2.9326 -1.1555 C 0 0 0 0 0 0 0.5616 4.3591 -1.1431 N 0 0 0 0 0 0 0.3076 5.0522 0.1204 C 0 0 0 0 0 0 0.9214 4.3043 1.3153 C 0 0 0 0 0 0 0.9099 5.0251 -2.2732 C 0 0 0 0 0 0 0.3433 4.6747 -3.5214 C 0 0 0 0 0 0 0.7056 5.3649 -4.6943 C 0 0 0 0 0 0 1.6416 6.4132 -4.6358 C 0 0 0 0 0 0 2.2144 6.7696 -3.4015 C 0 0 0 0 0 0 1.8506 6.0805 -2.2282 C 0 0 0 0 0 0 -3.2171 6.9826 10.1372 H 0 0 0 0 0 0 -4.9718 6.9250 10.2485 H 0 0 0 0 0 0 -4.0129 5.8219 11.2276 H 0 0 0 0 0 0 -4.1663 3.4400 7.4930 H 0 0 0 0 0 0 -2.4167 1.7214 7.1395 H 0 0 0 0 0 0 -0.0479 3.5106 10.2757 H 0 0 0 0 0 0 -1.7812 5.1987 10.6369 H 0 0 0 0 0 0 0.3407 0.9933 9.3526 H 0 0 0 0 0 0 -0.4256 2.6744 6.3627 H 0 0 0 0 0 0 0.5460 3.5638 4.1169 H 0 0 0 0 0 0 -0.7932 2.4807 3.7569 H 0 0 0 0 0 0 0.7718 1.0631 2.3498 H 0 0 0 0 0 0 2.0561 2.2161 2.5988 H 0 0 0 0 0 0 0.4821 1.1686 0.0626 H 0 0 0 0 0 0 1.9253 2.1541 -0.0474 H 0 0 0 0 0 0 0.6128 2.4630 -2.0670 H 0 0 0 0 0 0 -0.8485 2.8178 -1.1751 H 0 0 0 0 0 0 0.6758 6.0788 0.1009 H 0 0 0 0 0 0 -0.7731 5.1376 0.2471 H 0 0 0 0 0 0 2.0107 4.3583 1.2626 H 0 0 0 0 0 0 0.6263 4.8119 2.2336 H 0 0 0 0 0 0 -0.3897 3.8860 -3.5994 H 0 0 0 0 0 0 0.2619 5.0926 -5.6415 H 0 0 0 0 0 0 1.9201 6.9428 -5.5366 H 0 0 0 0 0 0 2.9376 7.5714 -3.3567 H 0 0 0 0 0 0 2.3245 6.3675 -1.3022 H 0 0 0 0 0 0 0.4899 2.8816 1.3299 N 0 3 0 0 0 0 -0.5193 2.8886 1.3531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03868195 > 54.7221 > 7.68668e-05 > 1 > ZINC03868195-2446 $$$$ ZINC03868197 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.8324 2.2013 -0.4227 C 0 0 0 0 0 0 -4.5784 1.6703 -0.0175 O 0 0 0 0 0 0 -3.4567 2.0313 -0.7295 C 0 0 0 0 0 0 -3.4481 2.9885 -1.7741 C 0 0 0 0 0 0 -2.2504 3.2934 -2.4493 C 0 0 0 0 0 0 -1.0507 2.6536 -2.0849 C 0 0 0 0 0 0 -1.0435 1.7054 -1.0384 C 0 0 0 0 0 0 -2.2493 1.3965 -0.3763 C 0 0 0 0 0 0 0.1955 1.0136 -0.6440 C 0 0 0 0 0 0 1.3008 1.5885 -0.3098 N 0 0 0 0 0 0 1.3512 2.9383 -0.1831 N 0 0 0 0 0 0 2.4656 3.6056 0.1509 C 0 0 0 0 0 0 3.5596 3.0692 0.3075 O 0 0 0 0 0 0 2.3456 5.1196 0.3458 C 0 0 0 0 0 0 3.6565 5.7243 0.9072 C 0 0 0 0 0 0 3.3912 8.0749 0.1341 C 0 0 0 0 0 0 3.1804 9.5230 0.6058 C 0 0 0 0 0 0 4.2215 9.9463 1.5429 N 0 0 0 0 0 0 4.4772 9.0317 2.6561 C 0 0 0 0 0 0 4.6655 7.5834 2.1725 C 0 0 0 0 0 0 4.7888 11.1777 1.4820 C 0 0 0 0 0 0 5.0351 11.9183 2.6621 C 0 0 0 0 0 0 5.6249 13.1957 2.5990 C 0 0 0 0 0 0 5.9793 13.7489 1.3553 C 0 0 0 0 0 0 5.7423 13.0216 0.1748 C 0 0 0 0 0 0 5.1507 11.7449 0.2378 C 0 0 0 0 0 0 -6.6200 1.7809 0.2027 H 0 0 0 0 0 0 -5.8631 3.2852 -0.3058 H 0 0 0 0 0 0 -6.0607 1.9421 -1.4575 H 0 0 0 0 0 0 -4.3507 3.4949 -2.0824 H 0 0 0 0 0 0 -2.2587 4.0094 -3.2587 H 0 0 0 0 0 0 -0.1409 2.8735 -2.6264 H 0 0 0 0 0 0 -2.2587 0.6634 0.4183 H 0 0 0 0 0 0 0.1658 -0.0769 -0.6271 H 0 0 0 0 0 0 0.4679 3.4091 -0.3175 H 0 0 0 0 0 0 2.0873 5.5576 -0.6182 H 0 0 0 0 0 0 1.5155 5.3076 1.0277 H 0 0 0 0 0 0 3.9443 5.1517 1.7923 H 0 0 0 0 0 0 4.4712 5.5960 0.1905 H 0 0 0 0 0 0 4.2780 8.0202 -0.5007 H 0 0 0 0 0 0 2.5433 7.7822 -0.4853 H 0 0 0 0 0 0 2.2160 9.6165 1.1082 H 0 0 0 0 0 0 3.1190 10.1858 -0.2583 H 0 0 0 0 0 0 3.6491 9.0973 3.3642 H 0 0 0 0 0 0 5.3736 9.3348 3.2014 H 0 0 0 0 0 0 4.7441 6.9251 3.0396 H 0 0 0 0 0 0 5.6094 7.4989 1.6296 H 0 0 0 0 0 0 4.7611 11.5303 3.6315 H 0 0 0 0 0 0 5.8030 13.7549 3.5065 H 0 0 0 0 0 0 6.4327 14.7295 1.3070 H 0 0 0 0 0 0 6.0193 13.4438 -0.7807 H 0 0 0 0 0 0 5.0018 11.2073 -0.6859 H 0 0 0 0 0 0 3.5464 7.1563 1.2926 N 0 3 0 0 0 0 2.7163 7.2637 1.8568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03868197 > 55.52 > 9.46673e-05 > 1 > ZINC03868197-2447 $$$$ ZINC03868198 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.6893 4.5150 7.5217 C 0 0 0 0 0 0 -2.7128 3.8451 8.4260 C 0 0 0 0 0 0 -2.5880 3.7715 9.7841 C 0 0 0 0 0 0 -1.4374 2.9746 10.0369 C 0 0 0 0 0 0 -0.9344 2.6135 8.8178 C 0 0 0 0 0 0 -1.7122 3.1440 7.8225 O 0 0 0 0 0 0 0.2289 1.8024 8.5012 C 0 0 0 0 0 0 0.6837 1.4768 7.3378 N 0 0 0 0 0 0 0.0583 1.9031 6.2155 N 0 0 0 0 0 0 0.4748 1.6078 4.9764 C 0 0 0 0 0 0 1.4664 0.9231 4.7361 O 0 0 0 0 0 0 -0.3466 2.1653 3.8110 C 0 0 0 0 0 0 0.2225 1.7085 2.4452 C 0 0 0 0 0 0 -0.2777 1.3141 0.0640 C 0 0 0 0 0 0 -1.2285 1.6463 -1.0992 C 0 0 0 0 0 0 -1.3156 3.0879 -1.3338 N 0 0 0 0 0 0 -1.5666 3.9057 -0.1465 C 0 0 0 0 0 0 -0.6031 3.5586 1.0003 C 0 0 0 0 0 0 -1.3324 3.6108 -2.5860 C 0 0 0 0 0 0 -1.9530 2.9154 -3.6504 C 0 0 0 0 0 0 -1.9696 3.4574 -4.9503 C 0 0 0 0 0 0 -1.3630 4.7008 -5.2043 C 0 0 0 0 0 0 -0.7401 5.4009 -4.1552 C 0 0 0 0 0 0 -0.7253 4.8598 -2.8550 C 0 0 0 0 0 0 -3.1889 5.2368 6.8764 H 0 0 0 0 0 0 -4.1991 3.7857 6.8924 H 0 0 0 0 0 0 -4.4469 5.0488 8.0965 H 0 0 0 0 0 0 -3.2431 4.2336 10.5096 H 0 0 0 0 0 0 -1.0274 2.6991 10.9983 H 0 0 0 0 0 0 0.7723 1.4319 9.3713 H 0 0 0 0 0 0 -0.7610 2.4730 6.3903 H 0 0 0 0 0 0 -0.3461 3.2517 3.8983 H 0 0 0 0 0 0 -1.3757 1.8250 3.9313 H 0 0 0 0 0 0 0.3063 0.6191 2.4591 H 0 0 0 0 0 0 1.2395 2.0848 2.3117 H 0 0 0 0 0 0 -0.3287 0.2437 0.2716 H 0 0 0 0 0 0 0.7516 1.5261 -0.2329 H 0 0 0 0 0 0 -0.8721 1.1342 -1.9955 H 0 0 0 0 0 0 -2.2298 1.2597 -0.9011 H 0 0 0 0 0 0 -1.5049 4.9720 -0.3682 H 0 0 0 0 0 0 -2.5983 3.7372 0.1674 H 0 0 0 0 0 0 0.4088 3.8749 0.7389 H 0 0 0 0 0 0 -0.8915 4.1284 1.8835 H 0 0 0 0 0 0 -2.4415 1.9667 -3.4871 H 0 0 0 0 0 0 -2.4516 2.9200 -5.7546 H 0 0 0 0 0 0 -1.3752 5.1166 -6.2025 H 0 0 0 0 0 0 -0.2692 6.3538 -4.3509 H 0 0 0 0 0 0 -0.2214 5.4148 -2.0789 H 0 0 0 0 0 0 -0.6153 2.0986 1.2804 N 0 3 0 0 0 0 -1.5720 1.8546 1.4906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03868198 > 44.996 > 0.000123785 > 1 > ZINC03868198-2448 $$$$ ZINC03868199 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.4024 7.7514 -3.9996 C 0 0 0 0 0 0 2.8135 8.0454 -2.6869 C 0 0 0 0 0 0 2.4021 7.2267 -1.6172 C 0 0 0 0 0 0 1.5748 6.1022 -1.8456 C 0 0 0 0 0 0 1.1707 5.8158 -3.1709 C 0 0 0 0 0 0 1.5804 6.6356 -4.2403 C 0 0 0 0 0 0 1.1809 5.3115 -0.8154 N 0 0 0 0 0 0 0.9974 3.8687 -0.9749 C 0 0 0 0 0 0 1.5432 3.0871 0.2327 C 0 0 0 0 0 0 1.2994 5.0708 1.6553 C 0 0 0 0 0 0 0.7387 5.8657 0.4647 C 0 0 0 0 0 0 1.4349 2.8062 2.6794 C 0 0 0 0 0 0 0.5815 3.0276 3.9535 C 0 0 0 0 0 0 1.0140 2.0925 5.0868 C 0 0 0 0 0 0 1.8531 1.2255 4.8564 O 0 0 0 0 0 0 0.4452 2.2746 6.2882 N 0 0 0 0 0 0 0.8110 1.5782 7.3940 N 0 0 0 0 0 0 0.2194 1.7806 8.5233 C 0 0 0 0 0 0 -0.9760 2.6159 8.7456 C 0 0 0 0 0 0 -2.1218 2.4899 7.9248 C 0 0 0 0 0 0 -3.2620 3.2823 8.1643 C 0 0 0 0 0 0 -3.2675 4.2016 9.2306 C 0 0 0 0 0 0 -2.1364 4.3208 10.0608 C 0 0 0 0 0 0 -0.9966 3.5280 9.8251 C 0 0 0 0 0 0 0.0815 3.6606 10.6341 F 0 0 0 0 0 0 2.7174 8.3804 -4.8209 H 0 0 0 0 0 0 3.4494 8.8994 -2.5020 H 0 0 0 0 0 0 2.7526 7.4705 -0.6263 H 0 0 0 0 0 0 0.5274 4.9768 -3.3888 H 0 0 0 0 0 0 1.2609 6.4106 -5.2480 H 0 0 0 0 0 0 1.5059 3.5162 -1.8749 H 0 0 0 0 0 0 -0.0644 3.6618 -1.1203 H 0 0 0 0 0 0 1.2876 2.0320 0.1192 H 0 0 0 0 0 0 2.6337 3.1450 0.2433 H 0 0 0 0 0 0 2.3787 5.2225 1.7228 H 0 0 0 0 0 0 0.8690 5.4683 2.5743 H 0 0 0 0 0 0 1.0083 6.9178 0.5657 H 0 0 0 0 0 0 -0.3525 5.8463 0.4819 H 0 0 0 0 0 0 1.3673 1.7506 2.4052 H 0 0 0 0 0 0 2.4905 2.9925 2.8908 H 0 0 0 0 0 0 0.6717 4.0510 4.3172 H 0 0 0 0 0 0 -0.4732 2.8423 3.7471 H 0 0 0 0 0 0 -0.2504 2.9891 6.4440 H 0 0 0 0 0 0 0.6424 1.2969 9.4052 H 0 0 0 0 0 0 -2.1399 1.7620 7.1259 H 0 0 0 0 0 0 -4.1405 3.1740 7.5431 H 0 0 0 0 0 0 -4.1436 4.8054 9.4235 H 0 0 0 0 0 0 -2.1401 5.0169 10.8874 H 0 0 0 0 0 0 1.0049 3.6205 1.5115 N 0 3 0 0 0 0 0.0026 3.5378 1.4260 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03868199 > 58.5332 > 9.16306e-05 > 1 > ZINC03868199-2449 $$$$ ZINC03868200 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 15.0137 0.1113 -2.1786 C 0 0 0 0 0 0 13.9668 0.1095 -3.1181 C 0 0 0 0 0 0 12.6510 -0.1833 -2.7098 C 0 0 0 0 0 0 12.3641 -0.4792 -1.3566 C 0 0 0 0 0 0 13.4265 -0.4769 -0.4222 C 0 0 0 0 0 0 14.7419 -0.1822 -0.8301 C 0 0 0 0 0 0 11.0968 -0.7642 -0.9637 N 0 0 0 0 0 0 10.8164 -1.7220 0.1062 C 0 0 0 0 0 0 9.6121 -2.6180 -0.2316 C 0 0 0 0 0 0 8.7550 -0.9198 -1.7813 C 0 0 0 0 0 0 9.9439 -0.0038 -1.4473 C 0 0 0 0 0 0 7.2282 -2.6546 -0.8572 C 0 0 0 0 0 0 5.8960 -1.8640 -0.8777 C 0 0 0 0 0 0 4.6873 -2.8035 -0.9201 C 0 0 0 0 0 0 4.8746 -4.0095 -1.0583 O 0 0 0 0 0 0 3.4712 -2.2496 -0.8007 N 0 0 0 0 0 0 2.3257 -2.9758 -0.7499 N 0 0 0 0 0 0 1.1841 -2.3843 -0.6470 C 0 0 0 0 0 0 0.9619 -0.9291 -0.7006 C 0 0 0 0 0 0 1.4530 -0.1502 -1.7741 C 0 0 0 0 0 0 1.2194 1.2391 -1.8089 C 0 0 0 0 0 0 0.4920 1.8553 -0.7721 C 0 0 0 0 0 0 -0.0087 1.0826 0.2923 C 0 0 0 0 0 0 0.2200 -0.3058 0.3247 C 0 0 0 0 0 0 -0.7062 1.6750 1.2878 F 0 0 0 0 0 0 16.0239 0.3369 -2.4918 H 0 0 0 0 0 0 14.1759 0.3297 -4.1553 H 0 0 0 0 0 0 11.8763 -0.1950 -3.4607 H 0 0 0 0 0 0 13.2505 -0.6821 0.6229 H 0 0 0 0 0 0 15.5447 -0.1776 -0.1065 H 0 0 0 0 0 0 10.6412 -1.1740 1.0337 H 0 0 0 0 0 0 11.6844 -2.3602 0.2847 H 0 0 0 0 0 0 9.3745 -3.2377 0.6349 H 0 0 0 0 0 0 9.8803 -3.3014 -1.0402 H 0 0 0 0 0 0 8.9911 -1.5227 -2.6606 H 0 0 0 0 0 0 7.8994 -0.2990 -2.0469 H 0 0 0 0 0 0 9.6606 0.7095 -0.6712 H 0 0 0 0 0 0 10.1953 0.6041 -2.3174 H 0 0 0 0 0 0 7.1741 -3.3926 -0.0531 H 0 0 0 0 0 0 7.3441 -3.2270 -1.7806 H 0 0 0 0 0 0 5.8368 -1.2091 -1.7468 H 0 0 0 0 0 0 5.8082 -1.2405 0.0129 H 0 0 0 0 0 0 3.3483 -1.2526 -0.7004 H 0 0 0 0 0 0 0.3029 -3.0103 -0.4983 H 0 0 0 0 0 0 1.9882 -0.6213 -2.5874 H 0 0 0 0 0 0 1.5829 1.8325 -2.6360 H 0 0 0 0 0 0 0.3037 2.9194 -0.7934 H 0 0 0 0 0 0 -0.1757 -0.8839 1.1479 H 0 0 0 0 0 0 8.4318 -1.8097 -0.6352 N 0 3 0 0 0 0 8.2482 -1.2066 0.1532 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03868200 > 52.4785 > 5.75912e-05 > 1 > ZINC03868200-2450 $$$$ ZINC03868201 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1363 1.9064 10.8520 C 0 0 0 0 0 0 -1.4362 2.9510 9.8165 C 0 0 0 0 0 0 -2.5463 3.8463 9.9074 C 0 0 0 0 0 0 -2.6207 4.7289 8.8629 C 0 0 0 0 0 0 -1.3180 4.4958 7.7357 S 0 0 0 0 0 0 -0.6884 3.1635 8.6805 C 0 0 0 0 0 0 0.5210 2.4786 8.2671 C 0 0 0 0 0 0 0.7298 1.9131 7.1276 N 0 0 0 0 0 0 -0.2691 1.8739 6.2136 N 0 0 0 0 0 0 -0.1400 1.3266 4.9971 C 0 0 0 0 0 0 0.8893 0.7876 4.5976 O 0 0 0 0 0 0 -1.3570 1.3901 4.0705 C 0 0 0 0 0 0 -1.0616 0.7386 2.6971 C 0 0 0 0 0 0 -2.0405 -0.3238 0.6998 C 0 0 0 0 0 0 -3.3139 -0.4888 -0.1478 C 0 0 0 0 0 0 -3.8398 0.8018 -0.5934 N 0 0 0 0 0 0 -3.9825 1.8180 0.4498 C 0 0 0 0 0 0 -2.6976 1.9678 1.2808 C 0 0 0 0 0 0 -4.3196 0.9856 -1.8495 C 0 0 0 0 0 0 -4.9863 -0.0616 -2.5281 C 0 0 0 0 0 0 -5.4832 0.1286 -3.8321 C 0 0 0 0 0 0 -5.3176 1.3678 -4.4767 C 0 0 0 0 0 0 -4.6540 2.4162 -3.8140 C 0 0 0 0 0 0 -4.1588 2.2265 -2.5092 C 0 0 0 0 0 0 -0.1924 2.1120 11.3579 H 0 0 0 0 0 0 -1.9116 1.8646 11.6176 H 0 0 0 0 0 0 -1.0651 0.9134 10.4074 H 0 0 0 0 0 0 -3.2403 3.8209 10.7366 H 0 0 0 0 0 0 -3.3449 5.5169 8.7050 H 0 0 0 0 0 0 1.3175 2.4476 9.0117 H 0 0 0 0 0 0 -1.1280 2.3107 6.5176 H 0 0 0 0 0 0 -1.6328 2.4388 3.9610 H 0 0 0 0 0 0 -2.1844 0.8815 4.5666 H 0 0 0 0 0 0 -0.6889 -0.2732 2.8740 H 0 0 0 0 0 0 -0.2533 1.2704 2.1897 H 0 0 0 0 0 0 -1.7485 -1.2973 1.0979 H 0 0 0 0 0 0 -1.2189 0.0130 0.0640 H 0 0 0 0 0 0 -3.0798 -1.1229 -1.0056 H 0 0 0 0 0 0 -4.0887 -1.0095 0.4178 H 0 0 0 0 0 0 -4.2678 2.7863 0.0363 H 0 0 0 0 0 0 -4.8133 1.5255 1.0945 H 0 0 0 0 0 0 -1.9110 2.4091 0.6652 H 0 0 0 0 0 0 -2.8879 2.6669 2.0950 H 0 0 0 0 0 0 -5.1444 -1.0198 -2.0566 H 0 0 0 0 0 0 -5.9960 -0.6767 -4.3386 H 0 0 0 0 0 0 -5.6986 1.5136 -5.4782 H 0 0 0 0 0 0 -4.5217 3.3669 -4.3108 H 0 0 0 0 0 0 -3.6378 3.0460 -2.0388 H 0 0 0 0 0 0 -2.2464 0.6509 1.8029 N 0 3 0 0 0 0 -3.0144 0.2772 2.3409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03868201 > 48.1909 > 7.46074e-05 > 1 > ZINC03868201-2451 $$$$ ZINC03868203 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.1244 3.6314 10.5618 C 0 0 0 0 0 0 -1.0794 3.4460 9.6491 C 0 0 0 0 0 0 -2.1826 4.3150 9.7944 C 0 0 0 0 0 0 -3.3180 4.1734 8.9752 C 0 0 0 0 0 0 -3.3620 3.1566 8.0050 C 0 0 0 0 0 0 -2.2659 2.2871 7.8516 C 0 0 0 0 0 0 -1.1154 2.4266 8.6620 C 0 0 0 0 0 0 0.0164 1.4958 8.4741 C 0 0 0 0 0 0 0.6723 1.3355 7.3751 N 0 0 0 0 0 0 0.3952 2.1264 6.3084 N 0 0 0 0 0 0 1.0252 2.0258 5.1290 C 0 0 0 0 0 0 1.8939 1.1909 4.8893 O 0 0 0 0 0 0 0.6230 3.0184 4.0346 C 0 0 0 0 0 0 1.4532 2.8102 2.7439 C 0 0 0 0 0 0 1.5388 3.1533 0.3044 C 0 0 0 0 0 0 0.9883 3.9711 -0.8768 C 0 0 0 0 0 0 1.1879 5.4074 -0.6820 N 0 0 0 0 0 0 0.7629 5.9322 0.6162 C 0 0 0 0 0 0 1.3277 5.1018 1.7805 C 0 0 0 0 0 0 1.5793 6.2209 -1.6952 C 0 0 0 0 0 0 1.1601 5.9726 -3.0235 C 0 0 0 0 0 0 1.5672 6.8161 -4.0753 C 0 0 0 0 0 0 2.4016 7.9179 -3.8139 C 0 0 0 0 0 0 2.8278 8.1741 -2.4980 C 0 0 0 0 0 0 2.4191 7.3316 -1.4459 C 0 0 0 0 0 0 1.0330 3.7869 9.9792 H 0 0 0 0 0 0 0.0000 4.4938 11.2176 H 0 0 0 0 0 0 0.2642 2.7535 11.1937 H 0 0 0 0 0 0 -2.1694 5.0937 10.5445 H 0 0 0 0 0 0 -4.1617 4.8374 9.1035 H 0 0 0 0 0 0 -4.2435 3.0351 7.3914 H 0 0 0 0 0 0 -2.3186 1.4932 7.1195 H 0 0 0 0 0 0 0.3225 0.9081 9.3406 H 0 0 0 0 0 0 -0.3145 2.8257 6.4765 H 0 0 0 0 0 0 0.7583 4.0229 4.4351 H 0 0 0 0 0 0 -0.4403 2.8841 3.8329 H 0 0 0 0 0 0 1.3631 1.7625 2.4470 H 0 0 0 0 0 0 2.5148 2.9739 2.9438 H 0 0 0 0 0 0 1.2718 2.1039 0.1666 H 0 0 0 0 0 0 2.6299 3.2005 0.3049 H 0 0 0 0 0 0 1.4838 3.6370 -1.7909 H 0 0 0 0 0 0 -0.0770 3.7784 -1.0160 H 0 0 0 0 0 0 1.0428 6.9789 0.7417 H 0 0 0 0 0 0 -0.3282 5.9217 0.6437 H 0 0 0 0 0 0 2.4089 5.2425 1.8419 H 0 0 0 0 0 0 0.9089 5.4788 2.7134 H 0 0 0 0 0 0 0.5069 5.1454 -3.2568 H 0 0 0 0 0 0 1.2360 6.6203 -5.0853 H 0 0 0 0 0 0 2.7147 8.5652 -4.6217 H 0 0 0 0 0 0 3.4732 9.0173 -2.2973 H 0 0 0 0 0 0 2.7810 7.5465 -0.4524 H 0 0 0 0 0 0 1.0192 3.6584 1.6020 N 0 3 0 0 0 0 0.0152 3.5871 1.5259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03868203 > 57.2311 > 0.000103729 > 1 > ZINC03868203-2452 $$$$ ZINC03868205 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.7279 1.5172 0.0796 C 0 0 0 0 0 0 -3.4584 1.9371 -0.6338 C 0 0 0 0 0 0 -3.4949 2.9724 -1.5898 C 0 0 0 0 0 0 -2.3189 3.3523 -2.2639 C 0 0 0 0 0 0 -1.1016 2.7053 -1.9760 C 0 0 0 0 0 0 -1.0523 1.6777 -1.0064 C 0 0 0 0 0 0 -2.2379 1.2907 -0.3470 C 0 0 0 0 0 0 0.2095 0.9851 -0.6898 C 0 0 0 0 0 0 1.3176 1.5576 -0.3602 N 0 0 0 0 0 0 1.3536 2.9000 -0.1683 N 0 0 0 0 0 0 2.4689 3.5706 0.1551 C 0 0 0 0 0 0 3.5732 3.0437 0.2658 O 0 0 0 0 0 0 2.3354 5.0768 0.3958 C 0 0 0 0 0 0 3.6710 5.6960 0.8770 C 0 0 0 0 0 0 3.3199 8.0526 0.1580 C 0 0 0 0 0 0 3.1171 9.4903 0.6642 C 0 0 0 0 0 0 4.2095 9.9175 1.5392 N 0 0 0 0 0 0 4.5498 8.9917 2.6199 C 0 0 0 0 0 0 4.7295 7.5536 2.1035 C 0 0 0 0 0 0 4.7530 11.1585 1.4604 C 0 0 0 0 0 0 5.0634 11.8866 2.6330 C 0 0 0 0 0 0 5.6285 13.1740 2.5513 C 0 0 0 0 0 0 5.8938 13.7500 1.2957 C 0 0 0 0 0 0 5.5925 13.0354 0.1222 C 0 0 0 0 0 0 5.0255 11.7487 0.2040 C 0 0 0 0 0 0 -4.8592 2.0970 0.9935 H 0 0 0 0 0 0 -5.6017 1.6740 -0.5540 H 0 0 0 0 0 0 -4.6960 0.4600 0.3456 H 0 0 0 0 0 0 -4.4281 3.4676 -1.8209 H 0 0 0 0 0 0 -2.3573 4.1295 -3.0140 H 0 0 0 0 0 0 -0.2092 2.9835 -2.5189 H 0 0 0 0 0 0 -2.2123 0.4956 0.3856 H 0 0 0 0 0 0 0.1949 -0.1050 -0.7300 H 0 0 0 0 0 0 0.4602 3.3628 -0.2593 H 0 0 0 0 0 0 2.0003 5.5315 -0.5363 H 0 0 0 0 0 0 1.5524 5.2312 1.1390 H 0 0 0 0 0 0 4.0265 5.1163 1.7324 H 0 0 0 0 0 0 4.4378 5.5916 0.1058 H 0 0 0 0 0 0 4.1650 8.0217 -0.5327 H 0 0 0 0 0 0 2.4388 7.7550 -0.4105 H 0 0 0 0 0 0 2.1855 9.5606 1.2285 H 0 0 0 0 0 0 2.9900 10.1641 -0.1841 H 0 0 0 0 0 0 3.7676 9.0336 3.3801 H 0 0 0 0 0 0 5.4744 9.3018 3.1117 H 0 0 0 0 0 0 4.8735 6.8847 2.9539 H 0 0 0 0 0 0 5.6379 7.4924 1.5004 H 0 0 0 0 0 0 4.8581 11.4809 3.6121 H 0 0 0 0 0 0 5.8562 13.7235 3.4537 H 0 0 0 0 0 0 6.3283 14.7383 1.2331 H 0 0 0 0 0 0 5.8010 13.4752 -0.8427 H 0 0 0 0 0 0 4.8256 11.2216 -0.7161 H 0 0 0 0 0 0 3.5633 7.1204 1.2902 N 0 3 0 0 0 0 2.7692 7.2058 1.9075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03868205 > 54.9252 > 8.35699e-05 > 1 > ZINC03868205-2453 $$$$ ZINC03868206 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.3957 5.2949 9.1590 C 0 0 0 0 0 0 -3.2478 4.3237 8.9715 C 0 0 0 0 0 0 -3.3348 3.2999 8.0092 C 0 0 0 0 0 0 -2.2714 2.3919 7.8524 C 0 0 0 0 0 0 -1.1092 2.4961 8.6504 C 0 0 0 0 0 0 -1.0279 3.5201 9.6292 C 0 0 0 0 0 0 -2.0980 4.4284 9.7787 C 0 0 0 0 0 0 0.1904 3.6688 10.5292 C 0 0 0 0 0 0 -0.0124 1.5256 8.4570 C 0 0 0 0 0 0 0.6309 1.3434 7.3540 N 0 0 0 0 0 0 0.3728 2.1447 6.2904 N 0 0 0 0 0 0 0.9911 2.0267 5.1066 C 0 0 0 0 0 0 1.8316 1.1655 4.8591 O 0 0 0 0 0 0 0.6123 3.0338 4.0173 C 0 0 0 0 0 0 1.4261 2.8028 2.7201 C 0 0 0 0 0 0 1.5035 3.1486 0.2808 C 0 0 0 0 0 0 0.9695 3.9859 -0.8944 C 0 0 0 0 0 0 1.2151 5.4149 -0.6981 N 0 0 0 0 0 0 0.8166 5.9495 0.6045 C 0 0 0 0 0 0 1.3644 5.0994 1.7626 C 0 0 0 0 0 0 1.6243 6.2182 -1.7125 C 0 0 0 0 0 0 1.1877 5.9862 -3.0381 C 0 0 0 0 0 0 1.6132 6.8190 -4.0912 C 0 0 0 0 0 0 2.4836 7.8936 -3.8336 C 0 0 0 0 0 0 2.9272 8.1333 -2.5204 C 0 0 0 0 0 0 2.5001 7.3015 -1.4671 C 0 0 0 0 0 0 -5.0470 4.9550 9.9650 H 0 0 0 0 0 0 -4.0266 6.2887 9.4147 H 0 0 0 0 0 0 -4.9929 5.3816 8.2509 H 0 0 0 0 0 0 -4.2230 3.1973 7.4019 H 0 0 0 0 0 0 -2.3590 1.5953 7.1266 H 0 0 0 0 0 0 -2.0438 5.2079 10.5261 H 0 0 0 0 0 0 1.0981 3.7890 9.9368 H 0 0 0 0 0 0 0.1027 4.5388 11.1808 H 0 0 0 0 0 0 0.3056 2.7902 11.1650 H 0 0 0 0 0 0 0.2773 0.9271 9.3217 H 0 0 0 0 0 0 -0.3136 2.8656 6.4648 H 0 0 0 0 0 0 0.7819 4.0327 4.4190 H 0 0 0 0 0 0 -0.4561 2.9334 3.8233 H 0 0 0 0 0 0 1.3013 1.7590 2.4218 H 0 0 0 0 0 0 2.4936 2.9331 2.9125 H 0 0 0 0 0 0 1.2029 2.1084 0.1430 H 0 0 0 0 0 0 2.5955 3.1620 0.2730 H 0 0 0 0 0 0 1.4473 3.6388 -1.8130 H 0 0 0 0 0 0 -0.1023 3.8267 -1.0256 H 0 0 0 0 0 0 1.1297 6.9868 0.7301 H 0 0 0 0 0 0 -0.2740 5.9728 0.6404 H 0 0 0 0 0 0 2.4498 5.2063 1.8159 H 0 0 0 0 0 0 0.9647 5.4870 2.6996 H 0 0 0 0 0 0 0.5073 5.1803 -3.2682 H 0 0 0 0 0 0 1.2686 6.6360 -5.0990 H 0 0 0 0 0 0 2.8107 8.5327 -4.6423 H 0 0 0 0 0 0 3.6002 8.9555 -2.3227 H 0 0 0 0 0 0 2.8759 7.5027 -0.4758 H 0 0 0 0 0 0 1.0098 3.6667 1.5835 N 0 3 0 0 0 0 0.0036 3.6267 1.5152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03868206 > 54.6818 > 5.86591e-05 > 1 > ZINC03868206-2454 $$$$ ZINC03868207 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.5876 3.3802 7.2021 C 0 0 0 0 0 0 -3.3080 3.4752 8.0081 C 0 0 0 0 0 0 -3.1442 4.5122 8.9457 C 0 0 0 0 0 0 -1.9719 4.5848 9.7204 C 0 0 0 0 0 0 -0.9476 3.6263 9.5651 C 0 0 0 0 0 0 -1.1019 2.5861 8.6126 C 0 0 0 0 0 0 -2.2882 2.5163 7.8463 C 0 0 0 0 0 0 -0.0547 1.5644 8.4104 C 0 0 0 0 0 0 0.5626 1.3480 7.2988 N 0 0 0 0 0 0 0.3214 2.1547 6.2352 N 0 0 0 0 0 0 0.9226 2.0121 5.0455 C 0 0 0 0 0 0 1.7254 1.1180 4.7899 O 0 0 0 0 0 0 0.5747 3.0346 3.9602 C 0 0 0 0 0 0 1.3925 2.7933 2.6674 C 0 0 0 0 0 0 1.4980 3.1586 0.2319 C 0 0 0 0 0 0 0.9971 4.0214 -0.9393 C 0 0 0 0 0 0 1.2823 5.4409 -0.7283 N 0 0 0 0 0 0 0.8900 5.9752 0.5764 C 0 0 0 0 0 0 1.4045 5.0992 1.7304 C 0 0 0 0 0 0 1.7218 6.2410 -1.7325 C 0 0 0 0 0 0 1.2883 6.0336 -3.0632 C 0 0 0 0 0 0 1.7452 6.8631 -4.1056 C 0 0 0 0 0 0 2.6443 7.9098 -3.8322 C 0 0 0 0 0 0 3.0852 8.1248 -2.5138 C 0 0 0 0 0 0 2.6267 7.2964 -1.4711 C 0 0 0 0 0 0 0.3001 3.7393 10.4292 C 0 0 0 0 0 0 -4.9184 4.3694 6.8838 H 0 0 0 0 0 0 -4.4541 2.7649 6.3122 H 0 0 0 0 0 0 -5.3783 2.9357 7.8077 H 0 0 0 0 0 0 -3.9237 5.2479 9.0886 H 0 0 0 0 0 0 -1.8696 5.3807 10.4449 H 0 0 0 0 0 0 -2.4223 1.7052 7.1437 H 0 0 0 0 0 0 0.2197 0.9578 9.2744 H 0 0 0 0 0 0 -0.3356 2.9013 6.4156 H 0 0 0 0 0 0 0.7642 4.0267 4.3695 H 0 0 0 0 0 0 -0.4944 2.9599 3.7582 H 0 0 0 0 0 0 1.2411 1.7563 2.3580 H 0 0 0 0 0 0 2.4617 2.8918 2.8695 H 0 0 0 0 0 0 1.1685 2.1288 0.0824 H 0 0 0 0 0 0 2.5900 3.1404 0.2320 H 0 0 0 0 0 0 1.4715 3.6688 -1.8577 H 0 0 0 0 0 0 -0.0779 3.8944 -1.0797 H 0 0 0 0 0 0 1.2321 7.0018 0.7135 H 0 0 0 0 0 0 -0.1997 6.0298 0.6048 H 0 0 0 0 0 0 2.4922 5.1741 1.7922 H 0 0 0 0 0 0 1.0095 5.4900 2.6680 H 0 0 0 0 0 0 0.5866 5.2497 -3.3053 H 0 0 0 0 0 0 1.4028 6.6990 -5.1175 H 0 0 0 0 0 0 2.9955 8.5463 -4.6328 H 0 0 0 0 0 0 3.7800 8.9255 -2.3039 H 0 0 0 0 0 0 3.0009 7.4779 -0.4755 H 0 0 0 0 0 0 1.1955 3.8087 9.8106 H 0 0 0 0 0 0 0.2673 4.6245 11.0652 H 0 0 0 0 0 0 0.3951 2.8687 11.0793 H 0 0 0 0 0 0 1.0099 3.6790 1.5358 N 0 3 0 0 0 0 0.0034 3.6689 1.4600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03868207 > 56.0762 > 9.08075e-05 > 1 > ZINC03868207-2455 $$$$ ZINC03868594 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.1632 6.2123 0.0492 C 0 0 0 0 0 0 -4.6557 6.1217 -0.0713 C 0 0 0 0 0 0 -3.8480 6.3554 1.0580 C 0 0 0 0 0 0 -2.4474 6.2769 0.9515 C 0 0 0 0 0 0 -1.8405 5.9515 -0.2805 C 0 0 0 0 0 0 -2.6505 5.7402 -1.4236 C 0 0 0 0 0 0 -4.0545 5.8185 -1.3095 C 0 0 0 0 0 0 -2.0319 5.4322 -2.7755 C 0 0 0 0 0 0 -0.4518 5.8699 -0.3547 N 0 0 0 0 0 0 0.1569 4.7793 -0.1005 C 0 0 0 0 0 0 -0.3280 3.4307 0.2693 C 0 0 0 0 0 0 -1.6261 2.9136 0.4652 C 0 0 0 0 0 0 -1.7682 1.5566 0.8279 C 0 0 0 0 0 0 -0.6320 0.7316 0.9924 C 0 0 0 0 0 0 0.6653 1.2493 0.7927 C 0 0 0 0 0 0 0.7852 2.6055 0.4259 C 0 0 0 0 0 0 1.9538 3.3436 0.1679 N 0 0 0 0 0 0 1.6587 4.6216 -0.1352 C 0 0 0 0 0 0 2.4952 5.4883 -0.4082 O 0 0 0 0 0 0 3.3187 2.8233 0.2924 C 0 0 0 0 0 0 4.3451 3.0899 -1.9564 C 0 0 0 0 0 0 5.3467 3.9190 -2.7783 C 0 0 0 0 0 0 6.7681 3.7854 -2.2141 C 0 0 0 0 0 0 6.7833 4.1470 -0.7222 C 0 0 0 0 0 0 5.7501 3.3200 0.0638 C 0 0 0 0 0 0 -6.4536 7.1861 0.4447 H 0 0 0 0 0 0 -6.6510 6.0822 -0.9172 H 0 0 0 0 0 0 -6.5363 5.4422 0.7248 H 0 0 0 0 0 0 -4.2999 6.6028 2.0079 H 0 0 0 0 0 0 -1.8401 6.4676 1.8241 H 0 0 0 0 0 0 -4.6749 5.6537 -2.1788 H 0 0 0 0 0 0 -1.5886 4.4371 -2.7709 H 0 0 0 0 0 0 -2.7759 5.4706 -3.5715 H 0 0 0 0 0 0 -1.2549 6.1600 -3.0112 H 0 0 0 0 0 0 -2.5079 3.5266 0.3469 H 0 0 0 0 0 0 -2.7571 1.1471 0.9837 H 0 0 0 0 0 0 -0.7641 -0.3042 1.2746 H 0 0 0 0 0 0 1.5197 0.6024 0.9261 H 0 0 0 0 0 0 3.5684 2.9242 1.3501 H 0 0 0 0 0 0 3.3285 1.7523 0.0866 H 0 0 0 0 0 0 4.5634 2.0258 -2.0660 H 0 0 0 0 0 0 3.3408 3.2467 -2.3540 H 0 0 0 0 0 0 5.0476 4.9692 -2.7823 H 0 0 0 0 0 0 5.3309 3.5980 -3.8216 H 0 0 0 0 0 0 7.4538 4.4320 -2.7652 H 0 0 0 0 0 0 7.1317 2.7658 -2.3553 H 0 0 0 0 0 0 6.5794 5.2128 -0.6010 H 0 0 0 0 0 0 7.7822 3.9842 -0.3128 H 0 0 0 0 0 0 5.7516 3.6497 1.1045 H 0 0 0 0 0 0 6.0366 2.2665 0.0658 H 0 0 0 0 0 0 4.3896 3.4713 -0.5185 N 0 3 0 0 0 0 4.1688 4.4655 -0.4886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03868594 > 69.368 > 0.000137909 > 1 > ZINC03868594-2456 $$$$ ZINC03868595 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.5413 4.1030 -6.9948 C 0 0 0 0 0 0 5.0415 4.6423 -5.6704 C 0 0 0 0 0 0 3.6629 4.8374 -5.4594 C 0 0 0 0 0 0 3.2037 5.3476 -4.2311 C 0 0 0 0 0 0 4.1147 5.6594 -3.1991 C 0 0 0 0 0 0 5.5035 5.4872 -3.4192 C 0 0 0 0 0 0 5.9573 4.9718 -4.6515 C 0 0 0 0 0 0 6.5179 5.8590 -2.3521 C 0 0 0 0 0 0 3.6316 6.1672 -1.9918 N 0 0 0 0 0 0 3.2988 5.3802 -1.0457 C 0 0 0 0 0 0 2.7657 5.8053 0.2487 C 0 0 0 0 0 0 2.5086 7.0969 0.7419 C 0 0 0 0 0 0 1.9804 7.2200 2.0463 C 0 0 0 0 0 0 1.7204 6.0700 2.8301 C 0 0 0 0 0 0 1.9819 4.7770 2.3244 C 0 0 0 0 0 0 2.5070 4.6778 1.0196 C 0 0 0 0 0 0 2.8542 3.5319 0.2828 N 0 0 0 0 0 0 3.3176 3.8581 -0.9401 C 0 0 0 0 0 0 3.6249 3.0423 -1.8090 O 0 0 0 0 0 0 2.7217 2.1582 0.7647 C 0 0 0 0 0 0 1.1025 1.2116 -0.8754 C 0 0 0 0 0 0 -0.2928 0.5836 -1.0429 C 0 0 0 0 0 0 -0.4341 -0.6947 -0.2073 C 0 0 0 0 0 0 -0.0860 -0.4066 1.2583 C 0 0 0 0 0 0 1.3098 0.2296 1.3787 C 0 0 0 0 0 0 5.7928 4.9261 -7.6642 H 0 0 0 0 0 0 6.4327 3.4910 -6.8540 H 0 0 0 0 0 0 4.7835 3.4865 -7.4790 H 0 0 0 0 0 0 2.9540 4.6064 -6.2411 H 0 0 0 0 0 0 2.1453 5.5054 -4.0877 H 0 0 0 0 0 0 7.0157 4.8381 -4.8232 H 0 0 0 0 0 0 6.4635 5.1612 -1.5174 H 0 0 0 0 0 0 7.5343 5.8411 -2.7459 H 0 0 0 0 0 0 6.3246 6.8650 -1.9784 H 0 0 0 0 0 0 2.7125 7.9700 0.1362 H 0 0 0 0 0 0 1.7772 8.2031 2.4492 H 0 0 0 0 0 0 1.3222 6.1902 3.8286 H 0 0 0 0 0 0 1.7855 3.9144 2.9436 H 0 0 0 0 0 0 2.9514 2.1747 1.8310 H 0 0 0 0 0 0 3.5135 1.5455 0.3258 H 0 0 0 0 0 0 1.8628 0.5605 -1.3123 H 0 0 0 0 0 0 1.1253 2.1406 -1.4454 H 0 0 0 0 0 0 -0.4727 0.3569 -2.0958 H 0 0 0 0 0 0 -1.0645 1.3000 -0.7552 H 0 0 0 0 0 0 -1.4503 -1.0862 -0.2851 H 0 0 0 0 0 0 0.2226 -1.4725 -0.6020 H 0 0 0 0 0 0 -0.8405 0.2497 1.6960 H 0 0 0 0 0 0 -0.1238 -1.3337 1.8337 H 0 0 0 0 0 0 1.5072 0.4538 2.4287 H 0 0 0 0 0 0 2.0716 -0.4868 1.0635 H 0 0 0 0 0 0 1.4171 1.4694 0.5602 N 0 3 0 0 0 0 0.7023 2.0977 0.9008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03868595 > 73.8597 > 7.88383e-05 > 1 > ZINC03868595-2457 $$$$ ZINC03868622 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.4700 4.1444 0.6485 C 0 0 0 0 0 0 -1.1397 4.5420 0.9427 O 0 0 0 0 0 0 -0.1444 3.5864 0.9136 C 0 0 0 0 0 0 -0.3716 2.2266 0.5828 C 0 0 0 0 0 0 0.6885 1.2996 0.5605 C 0 0 0 0 0 0 1.9868 1.7309 0.8956 C 0 0 0 0 0 0 2.2257 3.0767 1.2258 C 0 0 0 0 0 0 1.1642 4.0151 1.2349 C 0 0 0 0 0 0 1.3260 5.3492 1.5463 O 0 0 0 0 0 0 2.6226 5.8169 1.8866 C 0 0 0 0 0 0 2.5326 7.3154 2.1932 C 0 0 0 0 0 0 3.8798 7.9058 2.5658 C 0 0 0 0 0 0 4.3025 7.9126 3.9119 C 0 0 0 0 0 0 5.5557 8.4553 4.2567 C 0 0 0 0 0 0 6.3903 8.9927 3.2577 C 0 0 0 0 0 0 5.9714 8.9871 1.9132 C 0 0 0 0 0 0 4.7184 8.4445 1.5673 C 0 0 0 0 0 0 0.4157 -0.1041 0.2243 C 0 0 0 0 0 0 1.0661 -0.9053 -0.6500 C 0 0 0 0 0 0 2.1034 -0.6535 -1.6134 C 0 0 0 0 0 0 2.5044 0.5490 -2.0624 C 0 0 0 0 0 0 2.5798 -1.8334 -2.1448 N 0 0 0 0 0 0 2.5638 -1.9093 -3.1522 H 0 0 0 0 0 0 1.7040 -2.8509 -1.6102 O 0 0 0 0 0 0 0.7977 -2.3296 -0.7558 C 0 0 0 0 0 0 -0.0811 -2.9609 -0.1719 O 0 0 0 0 0 0 -2.5549 3.7562 -0.3673 H 0 0 0 0 0 0 -2.8280 3.3946 1.3553 H 0 0 0 0 0 0 -3.1281 5.0097 0.7258 H 0 0 0 0 0 0 -1.3592 1.8709 0.3340 H 0 0 0 0 0 0 2.8070 1.0272 0.8998 H 0 0 0 0 0 0 3.2363 3.3628 1.4716 H 0 0 0 0 0 0 2.9999 5.2845 2.7612 H 0 0 0 0 0 0 3.3139 5.6515 1.0586 H 0 0 0 0 0 0 2.1319 7.8460 1.3287 H 0 0 0 0 0 0 1.8268 7.4841 3.0074 H 0 0 0 0 0 0 3.6682 7.5016 4.6843 H 0 0 0 0 0 0 5.8764 8.4599 5.2884 H 0 0 0 0 0 0 7.3512 9.4096 3.5229 H 0 0 0 0 0 0 6.6111 9.3998 1.1466 H 0 0 0 0 0 0 4.4046 8.4435 0.5332 H 0 0 0 0 0 0 -0.3381 -0.5671 0.8470 H 0 0 0 0 0 0 2.0769 1.4727 -1.7039 H 0 0 0 0 0 0 3.2675 0.6351 -2.8223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03868622 > 37.0549 > 7.48529e-05 > 1 > ZINC03868622-2458 $$$$ ZINC03868623 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.1718 2.1479 -0.5384 C 0 0 0 0 0 0 7.4270 3.3502 -0.4231 O 0 0 0 0 0 0 6.0534 3.2677 -0.3153 C 0 0 0 0 0 0 5.3424 2.0421 -0.2623 C 0 0 0 0 0 0 3.9372 2.0179 -0.1552 C 0 0 0 0 0 0 3.2384 3.2395 -0.0870 C 0 0 0 0 0 0 3.9305 4.4624 -0.1393 C 0 0 0 0 0 0 5.3419 4.4874 -0.2548 C 0 0 0 0 0 0 6.0845 5.6487 -0.3109 O 0 0 0 0 0 0 5.4014 6.8933 -0.2982 C 0 0 0 0 0 0 6.4391 8.0157 -0.4056 C 0 0 0 0 0 0 5.7996 9.3917 -0.3943 C 0 0 0 0 0 0 5.3797 9.9876 -1.6022 C 0 0 0 0 0 0 4.7809 11.2624 -1.5912 C 0 0 0 0 0 0 4.5995 11.9456 -0.3731 C 0 0 0 0 0 0 5.0171 11.3533 0.8344 C 0 0 0 0 0 0 5.6159 10.0785 0.8244 C 0 0 0 0 0 0 3.2527 0.7140 -0.0938 C 0 0 0 0 0 0 2.1312 0.2950 -0.7282 C 0 0 0 0 0 0 1.4623 -0.9654 -0.5726 C 0 0 0 0 0 0 1.8754 -1.9792 0.2093 C 0 0 0 0 0 0 0.3277 -1.0375 -1.3509 N 0 0 0 0 0 0 0.2899 -1.7903 -2.0241 H 0 0 0 0 0 0 0.3139 0.2060 -2.0826 O 0 0 0 0 0 0 1.3604 0.9951 -1.7548 C 0 0 0 0 0 0 1.6005 2.0820 -2.2740 O 0 0 0 0 0 0 8.0599 1.5233 0.3487 H 0 0 0 0 0 0 7.8786 1.5802 -1.4225 H 0 0 0 0 0 0 9.2296 2.3901 -0.6389 H 0 0 0 0 0 0 5.8618 1.0982 -0.3082 H 0 0 0 0 0 0 2.1623 3.2490 0.0066 H 0 0 0 0 0 0 3.3496 5.3698 -0.0894 H 0 0 0 0 0 0 4.7062 6.9532 -1.1373 H 0 0 0 0 0 0 4.8339 7.0037 0.6272 H 0 0 0 0 0 0 7.1505 7.9404 0.4176 H 0 0 0 0 0 0 7.0193 7.8952 -1.3211 H 0 0 0 0 0 0 5.5139 9.4689 -2.5408 H 0 0 0 0 0 0 4.4604 11.7159 -2.5179 H 0 0 0 0 0 0 4.1403 12.9235 -0.3651 H 0 0 0 0 0 0 4.8780 11.8769 1.7691 H 0 0 0 0 0 0 5.9323 9.6301 1.7554 H 0 0 0 0 0 0 3.6921 0.0431 0.6267 H 0 0 0 0 0 0 1.3129 -2.8999 0.2693 H 0 0 0 0 0 0 2.7699 -1.9193 0.8109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03868623 > 38.4187 > 5.68587e-05 > 1 > ZINC03868623-2459 $$$$ ZINC03868649 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.1926 6.0906 0.0131 C 0 0 0 0 0 0 -4.6804 6.0741 -0.1231 C 0 0 0 0 0 0 -3.8822 6.0464 1.0394 C 0 0 0 0 0 0 -2.4789 6.0348 0.9404 C 0 0 0 0 0 0 -1.8591 6.0381 -0.3253 C 0 0 0 0 0 0 -2.6545 6.0892 -1.4891 C 0 0 0 0 0 0 -4.0622 6.1004 -1.3960 C 0 0 0 0 0 0 -4.8931 6.1501 -2.6660 C 0 0 0 0 0 0 -0.4719 6.0168 -0.4237 N 0 0 0 0 0 0 0.1628 4.9151 -0.5114 C 0 0 0 0 0 0 -0.2867 3.5046 -0.5392 C 0 0 0 0 0 0 -1.5683 2.9190 -0.4617 C 0 0 0 0 0 0 -1.6752 1.5120 -0.5079 C 0 0 0 0 0 0 -0.5207 0.7048 -0.6268 C 0 0 0 0 0 0 0.7600 1.2916 -0.7042 C 0 0 0 0 0 0 0.8449 2.6985 -0.6616 C 0 0 0 0 0 0 1.9914 3.5106 -0.7204 N 0 0 0 0 0 0 1.6656 4.8123 -0.6232 C 0 0 0 0 0 0 2.4807 5.7397 -0.6502 O 0 0 0 0 0 0 3.3711 3.0204 -0.7833 C 0 0 0 0 0 0 4.1913 3.9181 -2.9466 C 0 0 0 0 0 0 5.3457 4.5545 -3.7452 C 0 0 0 0 0 0 6.4441 3.5434 -4.1177 C 0 0 0 0 0 0 7.3287 3.1015 -2.9440 C 0 0 0 0 0 0 6.5542 2.5576 -1.7321 C 0 0 0 0 0 0 5.7788 3.6580 -0.9817 C 0 0 0 0 0 0 -6.6052 6.9997 -0.4252 H 0 0 0 0 0 0 -6.6331 5.2309 -0.4920 H 0 0 0 0 0 0 -6.5001 6.0565 1.0586 H 0 0 0 0 0 0 -4.3426 6.0412 2.0169 H 0 0 0 0 0 0 -1.8824 6.0225 1.8408 H 0 0 0 0 0 0 -2.1803 6.1189 -2.4590 H 0 0 0 0 0 0 -5.5171 7.0442 -2.6781 H 0 0 0 0 0 0 -4.2638 6.1721 -3.5559 H 0 0 0 0 0 0 -5.5401 5.2755 -2.7351 H 0 0 0 0 0 0 -2.4636 3.5160 -0.3657 H 0 0 0 0 0 0 -2.6510 1.0493 -0.4479 H 0 0 0 0 0 0 -0.6258 -0.3713 -0.6560 H 0 0 0 0 0 0 1.6286 0.6556 -0.7899 H 0 0 0 0 0 0 3.6608 2.8762 0.2588 H 0 0 0 0 0 0 3.3961 2.0272 -1.2326 H 0 0 0 0 0 0 3.9957 2.9158 -3.3322 H 0 0 0 0 0 0 3.2822 4.4894 -3.1423 H 0 0 0 0 0 0 5.7579 5.4329 -3.2460 H 0 0 0 0 0 0 4.9304 4.9305 -4.6824 H 0 0 0 0 0 0 7.0874 3.9882 -4.8797 H 0 0 0 0 0 0 5.9996 2.6683 -4.5953 H 0 0 0 0 0 0 7.9682 3.9303 -2.6345 H 0 0 0 0 0 0 8.0140 2.3304 -3.3018 H 0 0 0 0 0 0 7.2920 2.1390 -1.0448 H 0 0 0 0 0 0 5.9132 1.7206 -2.0127 H 0 0 0 0 0 0 6.3243 4.6011 -1.0479 H 0 0 0 0 0 0 5.7692 3.4311 0.0856 H 0 0 0 0 0 0 4.3863 3.8771 -1.4675 N 0 3 0 0 0 0 4.1526 4.8166 -1.1491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03868649 > 79.2951 > 3.80941e-05 > 1 > ZINC03868649-2460 $$$$ ZINC03868650 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -8.9986 0.8681 5.6982 C 0 0 0 0 0 0 -8.4821 1.9853 4.8092 C 0 0 0 0 0 0 -9.0734 2.1925 3.5455 C 0 0 0 0 0 0 -8.6189 3.2264 2.7065 C 0 0 0 0 0 0 -7.5567 4.0575 3.1182 C 0 0 0 0 0 0 -6.9759 3.8627 4.3880 C 0 0 0 0 0 0 -7.4287 2.8292 5.2352 C 0 0 0 0 0 0 -6.7864 2.6475 6.5990 C 0 0 0 0 0 0 -7.1048 5.0909 2.2987 N 0 0 0 0 0 0 -6.2701 4.8601 1.3633 C 0 0 0 0 0 0 -5.7312 5.8719 0.4538 C 0 0 0 0 0 0 -5.9869 7.2528 0.3814 C 0 0 0 0 0 0 -5.3149 8.0049 -0.6077 C 0 0 0 0 0 0 -4.4108 7.3785 -1.4993 C 0 0 0 0 0 0 -4.1607 5.9904 -1.4173 C 0 0 0 0 0 0 -4.8406 5.2604 -0.4209 C 0 0 0 0 0 0 -4.7774 3.8882 -0.1226 N 0 0 0 0 0 0 -5.5767 3.5760 0.9171 C 0 0 0 0 0 0 -5.6472 2.4599 1.4311 O 0 0 0 0 0 0 -3.9412 2.9201 -0.8307 C 0 0 0 0 0 0 -1.7192 2.0221 -1.4140 C 0 0 0 0 0 0 -0.2220 2.3680 -1.3438 C 0 0 0 0 0 0 0.6037 1.4897 -0.3891 C 0 0 0 0 0 0 -0.0657 1.1383 0.9493 C 0 0 0 0 0 0 -0.9523 2.2464 1.5367 C 0 0 0 0 0 0 -2.3902 2.2431 0.9815 C 0 0 0 0 0 0 -9.3912 1.2738 6.6309 H 0 0 0 0 0 0 -9.8011 0.3112 5.2139 H 0 0 0 0 0 0 -8.1998 0.1650 5.9341 H 0 0 0 0 0 0 -9.8876 1.5642 3.2152 H 0 0 0 0 0 0 -9.0935 3.3794 1.7487 H 0 0 0 0 0 0 -6.1824 4.5176 4.7162 H 0 0 0 0 0 0 -7.5298 2.7644 7.3879 H 0 0 0 0 0 0 -6.3434 1.6552 6.6846 H 0 0 0 0 0 0 -6.0001 3.3823 6.7721 H 0 0 0 0 0 0 -6.6818 7.7223 1.0652 H 0 0 0 0 0 0 -5.4978 9.0682 -0.6856 H 0 0 0 0 0 0 -3.9141 7.9744 -2.2531 H 0 0 0 0 0 0 -3.4759 5.5315 -2.1147 H 0 0 0 0 0 0 -3.9811 3.2030 -1.8835 H 0 0 0 0 0 0 -4.4163 1.9362 -0.7955 H 0 0 0 0 0 0 -2.0529 2.2979 -2.4159 H 0 0 0 0 0 0 -1.8888 0.9463 -1.3325 H 0 0 0 0 0 0 -0.0859 3.4215 -1.0939 H 0 0 0 0 0 0 0.2134 2.2592 -2.3394 H 0 0 0 0 0 0 0.8767 0.5591 -0.8908 H 0 0 0 0 0 0 1.5521 1.9946 -0.1945 H 0 0 0 0 0 0 -0.6435 0.2178 0.8483 H 0 0 0 0 0 0 0.7229 0.8948 1.6646 H 0 0 0 0 0 0 -0.4794 3.2252 1.4413 H 0 0 0 0 0 0 -1.0218 2.0672 2.6117 H 0 0 0 0 0 0 -2.9789 2.8650 1.6556 H 0 0 0 0 0 0 -2.8234 1.2426 1.0452 H 0 0 0 0 0 0 -2.5180 2.7763 -0.4064 N 0 3 0 0 0 0 -2.1386 3.7127 -0.3904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03868650 > 83.7695 > 6.88446e-05 > 1 > ZINC03868650-2461 $$$$ ZINC03868655 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.9003 -6.9610 -5.9948 C 0 0 0 0 0 0 -3.4348 -5.7898 -5.1216 C 0 0 0 0 0 0 -4.6126 -5.0552 -4.4534 C 0 0 0 0 0 0 -5.2070 -2.8088 -3.5960 C 0 0 0 0 0 0 -5.2547 -1.9615 -4.8820 C 0 0 0 0 0 0 -6.2832 -0.8279 -4.7914 C 0 0 0 0 0 0 -3.6569 -4.2609 -2.3115 C 0 0 0 0 0 0 -2.7692 -3.3169 -1.6348 N 0 0 0 0 0 0 -1.4058 -3.1523 -1.9310 C 0 0 0 0 0 0 -0.6253 -3.8393 -2.8835 C 0 0 0 0 0 0 0.7361 -3.4872 -2.9972 C 0 0 0 0 0 0 1.2876 -2.4769 -2.1762 C 0 0 0 0 0 0 0.4885 -1.8048 -1.2257 C 0 0 0 0 0 0 -0.8724 -2.1592 -1.1114 C 0 0 0 0 0 0 -1.9598 -1.6598 -0.2385 C 0 0 0 0 0 0 -1.9850 -0.7611 0.6654 N 0 0 0 0 0 0 -0.8398 -0.0516 1.0105 C 0 0 0 0 0 0 0.0240 -0.5406 2.0140 C 0 0 0 0 0 0 1.1833 0.1791 2.3626 C 0 0 0 0 0 0 1.4778 1.3964 1.7189 C 0 0 0 0 0 0 0.6072 1.8984 0.7325 C 0 0 0 0 0 0 -0.5523 1.1794 0.3831 C 0 0 0 0 0 0 -3.1629 -2.4715 -0.6641 C 0 0 0 0 0 0 -4.3167 -2.3531 -0.2521 O 0 0 0 0 0 0 -4.5574 -6.6278 -6.7996 H 0 0 0 0 0 0 -3.0501 -7.4639 -6.4586 H 0 0 0 0 0 0 -4.4403 -7.7084 -5.4116 H 0 0 0 0 0 0 -2.8659 -5.0975 -5.7449 H 0 0 0 0 0 0 -2.7397 -6.1788 -4.3772 H 0 0 0 0 0 0 -5.1876 -5.7377 -3.8238 H 0 0 0 0 0 0 -5.2969 -4.7419 -5.2430 H 0 0 0 0 0 0 -6.1843 -3.2453 -3.3789 H 0 0 0 0 0 0 -5.0006 -2.1258 -2.7726 H 0 0 0 0 0 0 -4.2743 -1.5240 -5.0786 H 0 0 0 0 0 0 -5.4979 -2.5732 -5.7512 H 0 0 0 0 0 0 -7.2928 -1.2122 -4.6383 H 0 0 0 0 0 0 -6.0593 -0.1452 -3.9700 H 0 0 0 0 0 0 -6.2960 -0.2378 -5.7092 H 0 0 0 0 0 0 -3.1034 -5.1976 -2.3790 H 0 0 0 0 0 0 -4.5073 -4.5004 -1.6677 H 0 0 0 0 0 0 -1.0230 -4.6225 -3.5106 H 0 0 0 0 0 0 1.3707 -3.9944 -3.7115 H 0 0 0 0 0 0 2.3336 -2.2180 -2.2711 H 0 0 0 0 0 0 0.9320 -1.0383 -0.6069 H 0 0 0 0 0 0 -0.1996 -1.4673 2.5225 H 0 0 0 0 0 0 1.8425 -0.1980 3.1314 H 0 0 0 0 0 0 2.3638 1.9522 1.9924 H 0 0 0 0 0 0 0.8246 2.8410 0.2510 H 0 0 0 0 0 0 -1.2207 1.5792 -0.3654 H 0 0 0 0 0 0 -4.1688 -3.8764 -3.6581 N 0 3 0 0 0 0 -3.3867 -3.4705 -4.1532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 50 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03868655 > 79.2142 > 5.59186e-05 > 1 > ZINC03868655-2462 $$$$ ZINC03868656 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 9.0977 2.3065 1.1079 C 0 0 0 0 0 0 7.9446 3.2071 0.7145 C 0 0 0 0 0 0 8.1814 4.3539 -0.0704 C 0 0 0 0 0 0 7.1142 5.2045 -0.4166 C 0 0 0 0 0 0 5.8067 4.9071 0.0124 C 0 0 0 0 0 0 5.5593 3.7502 0.7812 C 0 0 0 0 0 0 6.6348 2.9118 1.1455 C 0 0 0 0 0 0 4.2675 3.4538 1.2025 N 0 0 0 0 0 0 3.4852 2.7482 0.4848 C 0 0 0 0 0 0 3.6674 2.0872 -0.8282 C 0 0 0 0 0 0 4.7661 2.0231 -1.7114 C 0 0 0 0 0 0 4.6300 1.2932 -2.9123 C 0 0 0 0 0 0 3.4165 0.6392 -3.2254 C 0 0 0 0 0 0 2.3190 0.7026 -2.3411 C 0 0 0 0 0 0 2.4771 1.4353 -1.1466 C 0 0 0 0 0 0 1.5442 1.6432 -0.1164 N 0 0 0 0 0 0 2.0691 2.3882 0.8738 C 0 0 0 0 0 0 1.4999 2.6590 1.9315 O 0 0 0 0 0 0 0.1818 1.1127 -0.1026 C 0 0 0 0 0 0 0.2667 -0.3156 1.9264 C 0 0 0 0 0 0 -1.3390 -0.8506 0.0741 C 0 0 0 0 0 0 -2.5456 -0.2847 0.8629 C 0 0 0 0 0 0 -3.8671 -0.8905 0.3616 C 0 0 0 0 0 0 -3.8378 -2.4260 0.4228 C 0 0 0 0 0 0 -2.6386 -2.9949 -0.3520 C 0 0 0 0 0 0 -1.3141 -2.3946 0.1483 C 0 0 0 0 0 0 9.5382 2.6491 2.0447 H 0 0 0 0 0 0 8.7640 1.2773 1.2417 H 0 0 0 0 0 0 9.8748 2.3112 0.3429 H 0 0 0 0 0 0 9.1834 4.5947 -0.3973 H 0 0 0 0 0 0 7.3010 6.0914 -1.0047 H 0 0 0 0 0 0 4.9967 5.5723 -0.2495 H 0 0 0 0 0 0 6.4551 2.0414 1.7596 H 0 0 0 0 0 0 5.7023 2.5163 -1.4937 H 0 0 0 0 0 0 5.4634 1.2392 -3.5999 H 0 0 0 0 0 0 3.3339 0.0920 -4.1549 H 0 0 0 0 0 0 1.3983 0.2039 -2.6047 H 0 0 0 0 0 0 -0.1726 1.1378 -1.1337 H 0 0 0 0 0 0 -0.4673 1.8179 0.4223 H 0 0 0 0 0 0 -0.3225 0.4106 2.4895 H 0 0 0 0 0 0 0.0704 -1.3021 2.3449 H 0 0 0 0 0 0 1.3181 -0.1036 2.1225 H 0 0 0 0 0 0 -1.5014 -0.6143 -0.9797 H 0 0 0 0 0 0 -2.4533 -0.5037 1.9277 H 0 0 0 0 0 0 -2.6004 0.8009 0.7737 H 0 0 0 0 0 0 -4.0615 -0.5690 -0.6630 H 0 0 0 0 0 0 -4.7001 -0.5151 0.9587 H 0 0 0 0 0 0 -4.7671 -2.8308 0.0172 H 0 0 0 0 0 0 -3.7965 -2.7543 1.4629 H 0 0 0 0 0 0 -2.7631 -2.7935 -1.4174 H 0 0 0 0 0 0 -2.6184 -4.0816 -0.2509 H 0 0 0 0 0 0 -0.4943 -2.7969 -0.4490 H 0 0 0 0 0 0 -1.1507 -2.7391 1.1699 H 0 0 0 0 0 0 -0.0278 -0.2497 0.4677 N 0 3 1 0 0 0 0.6660 -0.8326 0.0191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 54 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 54 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03868656 > 54_S_19_21_20_55 > 82.354 > 7.02731e-05 > 1 > 54_S_19_21_20_55 > 54_S_19_21_20_55 > ZINC03868656-2463 $$$$ ZINC03868657 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.0304 10.6090 -1.9785 C 0 0 0 0 0 0 0.0391 9.7491 -0.7332 C 0 0 0 0 0 0 0.4813 10.3063 0.4838 C 0 0 0 0 0 0 0.5272 9.5140 1.6467 C 0 0 0 0 0 0 0.1405 8.1613 1.5952 C 0 0 0 0 0 0 -0.2818 7.5903 0.3752 C 0 0 0 0 0 0 -0.3435 8.3926 -0.7838 C 0 0 0 0 0 0 -0.6750 6.2541 0.3155 N 0 0 0 0 0 0 0.1914 5.3259 0.2008 C 0 0 0 0 0 0 -0.1166 3.8973 0.1269 C 0 0 0 0 0 0 -1.3565 3.2351 0.1690 C 0 0 0 0 0 0 -1.3641 1.8260 0.0705 C 0 0 0 0 0 0 -0.1524 1.1065 -0.0657 C 0 0 0 0 0 0 1.0878 1.7819 -0.1076 C 0 0 0 0 0 0 1.0714 3.1884 -0.0094 C 0 0 0 0 0 0 2.1452 4.0958 -0.0240 N 0 0 0 0 0 0 1.7121 5.3681 0.0815 C 0 0 0 0 0 0 2.4380 6.3600 0.0158 O 0 0 0 0 0 0 3.5521 3.7204 -0.1544 C 0 0 0 0 0 0 4.1423 4.8893 -2.2644 C 0 0 0 0 0 0 5.4002 2.8335 -1.5670 C 0 0 0 0 0 0 6.6238 3.6583 -1.0968 C 0 0 0 0 0 0 7.8997 2.8001 -1.0903 C 0 0 0 0 0 0 8.1559 2.1674 -2.4674 C 0 0 0 0 0 0 6.9429 1.3529 -2.9442 C 0 0 0 0 0 0 5.6648 2.2080 -2.9558 C 0 0 0 0 0 0 0.9345 10.6190 -2.4855 H 0 0 0 0 0 0 -0.7819 10.2332 -2.6735 H 0 0 0 0 0 0 -0.2953 11.6361 -1.7247 H 0 0 0 0 0 0 0.7742 11.3456 0.5340 H 0 0 0 0 0 0 0.8513 9.9478 2.5814 H 0 0 0 0 0 0 0.1663 7.5676 2.4970 H 0 0 0 0 0 0 -0.6933 7.9675 -1.7131 H 0 0 0 0 0 0 -2.2773 3.7932 0.2759 H 0 0 0 0 0 0 -2.3052 1.2937 0.1040 H 0 0 0 0 0 0 -0.1834 0.0273 -0.1322 H 0 0 0 0 0 0 2.0001 1.2119 -0.2014 H 0 0 0 0 0 0 4.1613 4.4300 0.4106 H 0 0 0 0 0 0 3.6724 2.7768 0.3791 H 0 0 0 0 0 0 4.6941 5.6522 -1.7121 H 0 0 0 0 0 0 4.5954 4.7973 -3.2509 H 0 0 0 0 0 0 3.1333 5.2699 -2.4254 H 0 0 0 0 0 0 5.2979 1.9878 -0.8837 H 0 0 0 0 0 0 6.7927 4.5142 -1.7520 H 0 0 0 0 0 0 6.4660 4.0612 -0.0956 H 0 0 0 0 0 0 7.8191 2.0151 -0.3364 H 0 0 0 0 0 0 8.7579 3.4093 -0.8007 H 0 0 0 0 0 0 9.0385 1.5265 -2.4223 H 0 0 0 0 0 0 8.3882 2.9469 -3.1954 H 0 0 0 0 0 0 6.8080 0.4852 -2.2960 H 0 0 0 0 0 0 7.1366 0.9562 -3.9425 H 0 0 0 0 0 0 4.8241 1.5850 -3.2653 H 0 0 0 0 0 0 5.7785 2.9766 -3.7209 H 0 0 0 0 0 0 4.1130 3.5930 -1.5309 N 0 3 1 0 0 0 3.4564 3.0080 -2.0297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 54 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 54 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03868657 > 54_S_19_21_20_55 > 82.1345 > 7.14179e-05 > 1 > 54_S_19_21_20_55 > 54_S_19_21_20_55 > ZINC03868657-2464 $$$$ ZINC03868671 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.4406 0.5409 0.7750 C 0 0 0 0 0 0 -5.0080 0.4506 0.2801 C 0 0 0 0 0 0 -4.1671 -0.5656 0.7796 C 0 0 0 0 0 0 -2.8369 -0.6732 0.3341 C 0 0 0 0 0 0 -2.3301 0.2442 -0.6080 C 0 0 0 0 0 0 -3.1756 1.2472 -1.1264 C 0 0 0 0 0 0 -4.5102 1.3604 -0.6830 C 0 0 0 0 0 0 -5.3956 2.4535 -1.2547 C 0 0 0 0 0 0 -1.0123 0.1440 -1.0413 N 0 0 0 0 0 0 -0.0779 0.7800 -0.4523 C 0 0 0 0 0 0 -0.0751 1.6998 0.7077 C 0 0 0 0 0 0 -1.1077 2.1617 1.5512 C 0 0 0 0 0 0 -0.7808 3.0466 2.6016 C 0 0 0 0 0 0 0.5555 3.4602 2.8065 C 0 0 0 0 0 0 1.5869 2.9975 1.9623 C 0 0 0 0 0 0 1.2387 2.1186 0.9161 C 0 0 0 0 0 0 2.0759 1.5270 -0.0460 N 0 0 0 0 0 0 1.3740 0.7225 -0.8654 C 0 0 0 0 0 0 1.8623 0.0759 -1.7978 O 0 0 0 0 0 0 3.5319 1.6864 -0.1027 C 0 0 0 0 0 0 4.0238 2.6554 -2.3309 C 0 0 0 0 0 0 5.5988 0.9678 -1.3219 C 0 0 0 0 0 0 6.6167 2.0157 -0.8109 C 0 0 0 0 0 0 8.0144 1.3945 -0.6507 C 0 0 0 0 0 0 8.4944 0.7483 -1.9604 C 0 0 0 0 0 0 7.4825 -0.2859 -2.4793 C 0 0 0 0 0 0 6.0854 0.3347 -2.6451 C 0 0 0 0 0 0 -7.1388 0.4071 -0.0516 H 0 0 0 0 0 0 -6.6555 -0.2266 1.5190 H 0 0 0 0 0 0 -6.6280 1.5117 1.2339 H 0 0 0 0 0 0 -4.5403 -1.2751 1.5040 H 0 0 0 0 0 0 -2.2092 -1.4628 0.7204 H 0 0 0 0 0 0 -2.7962 1.9343 -1.8684 H 0 0 0 0 0 0 -6.2628 2.0193 -1.7530 H 0 0 0 0 0 0 -5.7467 3.1155 -0.4630 H 0 0 0 0 0 0 -4.8614 3.0603 -1.9860 H 0 0 0 0 0 0 -2.1349 1.8551 1.4163 H 0 0 0 0 0 0 -1.5618 3.4076 3.2571 H 0 0 0 0 0 0 0.7837 4.1354 3.6201 H 0 0 0 0 0 0 2.6017 3.3220 2.1389 H 0 0 0 0 0 0 3.8097 2.6669 0.2859 H 0 0 0 0 0 0 3.9233 0.9647 0.6162 H 0 0 0 0 0 0 4.5276 3.5472 -1.9563 H 0 0 0 0 0 0 4.3942 2.4508 -3.3350 H 0 0 0 0 0 0 2.9653 2.8984 -2.4353 H 0 0 0 0 0 0 5.5783 0.1497 -0.5985 H 0 0 0 0 0 0 6.6929 2.8535 -1.5053 H 0 0 0 0 0 0 6.3044 2.4320 0.1475 H 0 0 0 0 0 0 8.0016 0.6447 0.1422 H 0 0 0 0 0 0 8.7287 2.1567 -0.3341 H 0 0 0 0 0 0 9.4643 0.2719 -1.8052 H 0 0 0 0 0 0 8.6561 1.5190 -2.7162 H 0 0 0 0 0 0 7.4371 -1.1317 -1.7910 H 0 0 0 0 0 0 7.8265 -0.6913 -3.4326 H 0 0 0 0 0 0 5.3891 -0.4356 -2.9818 H 0 0 0 0 0 0 6.1380 1.0763 -3.4426 H 0 0 0 0 0 0 4.2042 1.4916 -1.4226 N 0 3 1 0 0 0 3.6690 0.7347 -1.8479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 57 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 57 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03868671 > 57_S_20_22_21_58 > 74.0372 > 7.87076e-05 > 1 > 57_S_20_22_21_58 > 57_S_20_22_21_58 > ZINC03868671-2465 $$$$ ZINC03868743 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.1015 -1.6744 1.0096 C 0 0 0 0 0 0 6.4055 -0.6746 1.5733 C 0 0 0 0 0 0 6.4933 0.7765 1.1554 C 0 0 0 0 0 0 5.2224 1.2290 0.7122 O 0 0 0 0 0 0 5.1107 2.5179 0.2307 C 0 0 0 0 0 0 6.1639 3.4661 0.2804 C 0 0 0 0 0 0 5.9781 4.7692 -0.2161 C 0 0 0 0 0 0 4.7409 5.1409 -0.7686 C 0 0 0 0 0 0 3.6896 4.2082 -0.8216 C 0 0 0 0 0 0 3.8644 2.8957 -0.3265 C 0 0 0 0 0 0 2.7740 1.9034 -0.3567 C 0 0 0 0 0 0 1.4562 2.1086 -0.1514 C 0 0 0 0 0 0 0.4678 1.0296 -0.2352 C 0 0 0 0 0 0 0.7032 -0.1379 -0.5365 O 0 0 0 0 0 0 -0.7787 1.4459 0.0684 N 0 0 0 0 0 0 -0.8622 2.7368 0.3806 C 0 0 0 0 0 0 -1.9253 3.2617 0.7149 O 0 0 0 0 0 0 0.6357 3.6008 0.3233 S 0 0 0 0 0 0 -1.9625 0.5730 -0.0043 C 0 0 0 0 0 0 -2.4974 0.1599 2.3846 C 0 0 0 0 0 0 -3.5237 0.4230 3.5003 C 0 0 0 0 0 0 -4.8913 -0.1771 3.1456 C 0 0 0 0 0 0 -5.3573 0.3363 1.7760 C 0 0 0 0 0 0 -4.2938 0.0790 0.6934 C 0 0 0 0 0 0 6.9939 -2.6923 1.3557 H 0 0 0 0 0 0 7.7886 -1.4941 0.1951 H 0 0 0 0 0 0 5.7269 -0.8928 2.3850 H 0 0 0 0 0 0 7.2345 0.8839 0.3612 H 0 0 0 0 0 0 6.8263 1.3585 2.0160 H 0 0 0 0 0 0 7.1285 3.2224 0.6987 H 0 0 0 0 0 0 6.7884 5.4834 -0.1751 H 0 0 0 0 0 0 4.6020 6.1399 -1.1573 H 0 0 0 0 0 0 2.7570 4.5103 -1.2720 H 0 0 0 0 0 0 3.0943 0.9024 -0.6177 H 0 0 0 0 0 0 -2.4420 0.8153 -0.9549 H 0 0 0 0 0 0 -1.6776 -0.4780 -0.0921 H 0 0 0 0 0 0 -2.2931 -0.9100 2.3088 H 0 0 0 0 0 0 -1.5529 0.6395 2.6466 H 0 0 0 0 0 0 -3.6243 1.4966 3.6709 H 0 0 0 0 0 0 -3.1679 0.0004 4.4419 H 0 0 0 0 0 0 -5.6250 0.0770 3.9131 H 0 0 0 0 0 0 -4.8284 -1.2669 3.1336 H 0 0 0 0 0 0 -5.5775 1.4038 1.8383 H 0 0 0 0 0 0 -6.2957 -0.1485 1.4998 H 0 0 0 0 0 0 -4.6371 0.5055 -0.2509 H 0 0 0 0 0 0 -4.1780 -0.9945 0.5300 H 0 0 0 0 0 0 -2.9847 0.6740 1.0757 N 0 3 0 0 0 0 -3.1485 1.6703 1.1938 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03868743 > 25.2123 > 9.94323e-05 > 1 > ZINC03868743-2466 $$$$ ZINC03871517 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.0018 -0.5269 1.3397 C 0 0 0 0 0 0 0.9286 -0.4235 -0.9734 C 0 0 2 0 0 0 0.9337 -1.5146 -0.9329 H 0 0 0 0 0 0 2.3092 0.1684 -0.6268 C 0 0 0 0 0 0 1.9895 1.5029 0.0736 C 0 0 0 0 0 0 0.4496 1.5764 0.0749 C 0 0 1 0 0 0 0.0694 2.0929 0.9586 H 0 0 0 0 0 0 -0.0896 2.2666 -1.1997 C 0 0 0 0 0 0 0.4240 1.5819 -2.4930 C 0 0 0 0 0 0 0.4390 0.0402 -2.3643 C 0 0 0 0 0 0 -0.4273 1.8953 -3.5835 O 0 0 0 0 0 0 -0.2082 3.1645 -4.2071 C 0 0 1 0 0 0 -0.1633 3.9174 -3.4195 H 0 0 0 0 0 0 1.1084 3.1804 -4.9741 C 0 0 0 0 0 0 1.3345 2.2456 -6.0061 C 0 0 0 0 0 0 2.5516 2.2516 -6.7147 C 0 0 0 0 0 0 3.5488 3.1924 -6.3927 C 0 0 0 0 0 0 3.3287 4.1272 -5.3627 C 0 0 0 0 0 0 2.1113 4.1215 -4.6541 C 0 0 0 0 0 0 -1.3858 3.5648 -5.0981 C 0 0 0 0 0 0 -2.2904 2.5704 -5.5369 C 0 0 0 0 0 0 -3.4016 2.9063 -6.3330 C 0 0 0 0 0 0 -3.6213 4.2459 -6.6985 C 0 0 0 0 0 0 -2.7237 5.2446 -6.2794 C 0 0 0 0 0 0 -1.6011 4.9127 -5.4936 C 0 0 0 0 0 0 -0.7563 5.8974 -5.1472 N 0 0 0 0 0 0 -0.6955 -0.0361 2.0240 H 0 0 0 0 0 0 -0.3303 -1.5609 1.2244 H 0 0 0 0 0 0 0.9824 -0.5380 1.8104 H 0 0 0 0 0 0 2.8508 -0.4901 0.0546 H 0 0 0 0 0 0 2.9402 0.2986 -1.5083 H 0 0 0 0 0 0 2.4480 2.3581 -0.4268 H 0 0 0 0 0 0 2.3756 1.4899 1.0944 H 0 0 0 0 0 0 -1.1810 2.2513 -1.1881 H 0 0 0 0 0 0 0.1903 3.3212 -1.2000 H 0 0 0 0 0 0 1.4456 1.9086 -2.6941 H 0 0 0 0 0 0 1.0652 -0.3827 -3.1521 H 0 0 0 0 0 0 -0.5634 -0.3522 -2.5446 H 0 0 0 0 0 0 0.5673 1.5275 -6.2581 H 0 0 0 0 0 0 2.7180 1.5395 -7.5106 H 0 0 0 0 0 0 4.4803 3.2008 -6.9413 H 0 0 0 0 0 0 4.0940 4.8517 -5.1219 H 0 0 0 0 0 0 1.9514 4.8442 -3.8669 H 0 0 0 0 0 0 -2.1377 1.5379 -5.2622 H 0 0 0 0 0 0 -4.0869 2.1378 -6.6615 H 0 0 0 0 0 0 -4.4747 4.5088 -7.3069 H 0 0 0 0 0 0 -2.9054 6.2668 -6.5790 H 0 0 0 0 0 0 0.2232 5.6497 -5.1507 H 0 0 0 0 0 0 -0.9193 6.7928 -5.5870 H 0 0 0 0 0 0 0.0140 0.1651 0.0271 N 0 3 0 0 0 0 -0.9300 0.1287 -0.3357 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 2 50 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 50 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03871517 > 2_R_50_10_4_3 > 6_S_50_8_5_7 > 12_S_11_20_14_13 > 84.3732 > 7.03832e-05 > 1 > 2_R_50_10_4_3 > 6_S_50_8_5_7 > 12_S_11_20_14_13 > 2_R_50_10_4_3 > 6_S_50_8_5_7 > 12_S_11_20_14_13 > ZINC03871517-2467 $$$$ ZINC03872830 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.2811 3.6608 0.9174 C 0 0 0 0 0 0 -1.8735 3.9645 0.3701 C 0 0 0 0 0 0 -0.5882 4.0030 2.5248 C 0 0 0 0 0 0 -0.2176 5.4950 2.4782 C 0 0 0 0 0 0 -0.7446 1.8955 1.2453 C 0 0 0 0 0 0 -0.6142 1.2130 -0.1297 C 0 0 0 0 0 0 -0.4425 -0.3060 -0.0089 C 0 0 0 0 0 0 -0.3259 -0.9215 -1.3191 N 0 0 0 0 0 0 -0.2348 -2.2391 -1.6272 C 0 0 0 0 0 0 -0.1455 -3.1641 -0.5657 C 0 0 0 0 0 0 -0.0684 -4.5397 -0.8125 C 0 0 0 0 0 0 -0.0782 -5.0319 -2.1306 C 0 0 0 0 0 0 -0.1538 -4.1179 -3.2142 C 0 0 0 0 0 0 -0.2288 -2.7116 -2.9823 C 0 0 0 0 0 0 -0.3088 -1.7519 -4.1429 C 0 0 0 0 0 0 -0.7936 -0.6187 -4.0155 O 0 0 0 0 0 0 0.3122 -2.1395 -5.4371 C 0 0 0 0 0 0 0.7844 -1.1222 -6.3019 C 0 0 0 0 0 0 1.3642 -1.4435 -7.5448 C 0 0 0 0 0 0 1.4700 -2.7885 -7.9415 C 0 0 0 0 0 0 0.9940 -3.8062 -7.0948 C 0 0 0 0 0 0 0.4213 -3.4845 -5.8479 C 0 0 0 0 0 0 -0.1855 -4.7967 -4.8543 S 0 0 0 0 0 0 -0.0050 -6.5401 -2.3792 C 0 0 0 0 0 0 0.0865 -7.3278 -1.2056 O 0 0 0 0 0 0 -4.0381 4.1257 0.2836 H 0 0 0 0 0 0 -3.5016 2.5932 0.9311 H 0 0 0 0 0 0 -3.4321 4.0540 1.9228 H 0 0 0 0 0 0 -1.7493 5.0440 0.2851 H 0 0 0 0 0 0 -1.8061 3.6099 -0.6587 H 0 0 0 0 0 0 -1.4833 3.8542 3.1308 H 0 0 0 0 0 0 0.2156 3.4880 3.0543 H 0 0 0 0 0 0 0.6590 5.6796 1.8558 H 0 0 0 0 0 0 -1.0344 6.1184 2.1137 H 0 0 0 0 0 0 0.0206 5.8562 3.4802 H 0 0 0 0 0 0 -1.6310 1.5303 1.7664 H 0 0 0 0 0 0 0.1068 1.5794 1.8511 H 0 0 0 0 0 0 0.2392 1.6245 -0.6715 H 0 0 0 0 0 0 -1.4999 1.4054 -0.7366 H 0 0 0 0 0 0 0.4501 -0.5426 0.5734 H 0 0 0 0 0 0 -1.2961 -0.7423 0.5138 H 0 0 0 0 0 0 -0.5334 -0.3360 -2.1278 H 0 0 0 0 0 0 -0.1385 -2.8430 0.4644 H 0 0 0 0 0 0 -0.0065 -5.2171 0.0268 H 0 0 0 0 0 0 0.7027 -0.0829 -6.0162 H 0 0 0 0 0 0 1.7225 -0.6588 -8.1966 H 0 0 0 0 0 0 1.9089 -3.0406 -8.8966 H 0 0 0 0 0 0 1.0661 -4.8389 -7.4054 H 0 0 0 0 0 0 -0.8911 -6.8540 -2.9329 H 0 0 0 0 0 0 0.8627 -6.7579 -3.0037 H 0 0 0 0 0 0 0.1243 -8.2393 -1.4572 H 0 0 0 0 0 0 -0.7550 3.3862 1.1768 N 0 3 0 0 0 0 0.0897 3.6272 0.6747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 52 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03872830 > 79.2649 > 9.63699e-05 > 1 > ZINC03872830-2468 $$$$ ZINC03873202 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 4.0000 4.3046 -6.4803 C 0 0 0 0 0 0 3.5700 4.6280 -5.2509 C 0 0 0 0 0 0 3.8197 3.7947 -4.0060 C 0 0 2 0 0 0 4.3926 2.9218 -4.3275 H 0 0 0 0 0 0 2.4955 3.2905 -3.3572 C 0 0 0 0 0 0 2.5711 4.9148 -1.5671 C 0 0 0 0 0 0 3.7933 5.6005 -2.2331 C 0 0 0 0 0 0 4.6683 4.5396 -2.9402 C 0 0 1 0 0 0 5.5536 4.9967 -3.3877 H 0 0 0 0 0 0 5.0764 3.5145 -1.8575 C 0 0 0 0 0 0 3.8046 2.7637 -1.3626 C 0 0 1 0 0 0 3.8202 1.7983 -1.8715 H 0 0 0 0 0 0 3.7548 2.3959 0.1498 C 0 0 2 0 0 0 4.5910 1.7325 0.3694 H 0 0 0 0 0 0 2.4805 1.6144 0.4591 C 0 0 0 0 0 0 1.3618 2.2976 0.9872 C 0 0 0 0 0 0 0.1764 1.5857 1.2206 C 0 0 0 0 0 0 0.0413 0.2912 0.9061 N 0 0 0 0 0 0 1.0881 -0.3902 0.4073 C 0 0 0 0 0 0 2.3451 0.2327 0.1581 C 0 0 0 0 0 0 3.4111 -0.5374 -0.3754 C 0 0 0 0 0 0 3.2277 -1.9004 -0.6707 C 0 0 0 0 0 0 1.9850 -2.5109 -0.4362 C 0 0 0 0 0 0 0.9293 -1.7516 0.0974 C 0 0 0 0 0 0 3.8525 3.5677 0.9529 O 0 0 0 0 0 0 4.9601 3.8052 1.6706 C 0 0 0 0 0 0 5.9827 3.1252 1.6242 O 0 0 0 0 0 0 4.8368 5.0521 2.5029 C 0 0 0 0 0 0 6.0151 6.0053 2.5085 C 0 0 0 0 0 0 5.7127 5.1819 3.7332 C 0 0 0 0 0 0 4.5688 3.4050 -6.6700 H 0 0 0 0 0 0 3.7902 4.9425 -7.3282 H 0 0 0 0 0 0 3.0081 5.5436 -5.1278 H 0 0 0 0 0 0 2.3223 2.2446 -3.6179 H 0 0 0 0 0 0 1.6320 3.8374 -3.7417 H 0 0 0 0 0 0 1.6481 5.3660 -1.9360 H 0 0 0 0 0 0 2.5665 5.0957 -0.4933 H 0 0 0 0 0 0 4.3793 6.1335 -1.4819 H 0 0 0 0 0 0 3.4643 6.3621 -2.9418 H 0 0 0 0 0 0 5.5902 4.0312 -1.0468 H 0 0 0 0 0 0 5.8039 2.8031 -2.2534 H 0 0 0 0 0 0 1.4000 3.3409 1.2709 H 0 0 0 0 0 0 -0.6907 2.0714 1.6462 H 0 0 0 0 0 0 4.3940 -0.1331 -0.5589 H 0 0 0 0 0 0 4.0445 -2.4911 -1.0678 H 0 0 0 0 0 0 1.8421 -3.5607 -0.6555 H 0 0 0 0 0 0 -0.0257 -2.2200 0.2871 H 0 0 0 0 0 0 3.8485 5.5043 2.5554 H 0 0 0 0 0 0 6.9048 5.7379 1.9398 H 0 0 0 0 0 0 5.8026 7.0713 2.5603 H 0 0 0 0 0 0 5.2953 5.6996 4.5946 H 0 0 0 0 0 0 6.3993 4.3706 3.9719 H 0 0 0 0 0 0 2.5722 3.4527 -1.8755 N 0 3 2 0 0 0 1.7557 3.0228 -1.4551 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03873202 > 3_S_5_8_2_4 > 8_S_3_10_7_9 > 11_S_53_13_10_12 > 13_S_25_11_15_14 > 53_S_11_5_6_54 > 43.304 > 6.05904e-05 > 1 > 3_S_5_8_2_4 > 8_S_3_10_7_9 > 11_S_53_13_10_12 > 13_S_25_11_15_14 > 53_S_11_5_6_54 > 3_S_5_8_2_4 > 8_S_3_10_7_9 > 11_S_53_13_10_12 > 13_S_25_11_15_14 > 53_S_11_5_6_54 > ZINC03873202-2469 $$$$ ZINC03873203 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -2.7301 0.9997 -7.0200 C 0 0 0 0 0 0 -2.2132 1.6090 -5.9419 C 0 0 0 0 0 0 -2.3845 1.1209 -4.5139 C 0 0 2 0 0 0 -2.9937 0.2157 -4.5668 H 0 0 0 0 0 0 -3.1350 2.1556 -3.6223 C 0 0 0 0 0 0 -1.1100 2.9091 -2.5394 C 0 0 0 0 0 0 -0.2547 2.0191 -3.4788 C 0 0 0 0 0 0 -1.0381 0.7363 -3.8426 C 0 0 1 0 0 0 -0.4450 0.0860 -4.4894 H 0 0 0 0 0 0 -1.3610 0.0247 -2.5092 C 0 0 0 0 0 0 -2.3313 0.9147 -1.6774 C 0 0 1 0 0 0 -3.3215 0.4687 -1.7864 H 0 0 0 0 0 0 -2.0753 0.9294 -0.1444 C 0 0 2 0 0 0 -2.2135 -0.0892 0.2202 H 0 0 0 0 0 0 -3.0763 1.8441 0.5583 C 0 0 0 0 0 0 -2.7000 3.1694 0.8732 C 0 0 0 0 0 0 -3.6409 4.0204 1.4705 C 0 0 0 0 0 0 -4.9065 3.6461 1.6982 N 0 0 0 0 0 0 -5.2948 2.3898 1.4163 C 0 0 0 0 0 0 -4.4085 1.4382 0.8342 C 0 0 0 0 0 0 -4.8769 0.1288 0.5527 C 0 0 0 0 0 0 -6.2096 -0.2260 0.8298 C 0 0 0 0 0 0 -7.0868 0.7160 1.3914 C 0 0 0 0 0 0 -6.6230 2.0119 1.6768 C 0 0 0 0 0 0 -0.7314 1.3172 0.0899 O 0 0 0 0 0 0 -0.0570 0.7999 1.1307 C 0 0 0 0 0 0 -0.5294 -0.0147 1.9199 O 0 0 0 0 0 0 1.3118 1.3001 1.2359 C 0 0 0 0 0 0 2.2569 0.9991 2.1832 C 0 0 0 0 0 0 3.4943 1.6766 1.9700 C 0 0 0 0 0 0 3.4764 2.4845 0.8622 C 0 0 0 0 0 0 1.9336 2.4312 0.0525 S 0 0 0 0 0 0 -2.5706 1.3976 -8.0131 H 0 0 0 0 0 0 -3.3180 0.0959 -6.9406 H 0 0 0 0 0 0 -1.6319 2.5087 -6.0898 H 0 0 0 0 0 0 -3.1808 3.1348 -4.1036 H 0 0 0 0 0 0 -4.1730 1.8484 -3.4804 H 0 0 0 0 0 0 -1.2478 3.8939 -2.9898 H 0 0 0 0 0 0 -0.5878 3.0990 -1.6033 H 0 0 0 0 0 0 0.6879 1.7602 -2.9926 H 0 0 0 0 0 0 0.0224 2.5703 -4.3787 H 0 0 0 0 0 0 -0.4337 -0.1782 -1.9701 H 0 0 0 0 0 0 -1.8102 -0.9531 -2.6936 H 0 0 0 0 0 0 -1.6943 3.5396 0.7225 H 0 0 0 0 0 0 -3.3800 5.0324 1.7476 H 0 0 0 0 0 0 -4.2466 -0.6445 0.1435 H 0 0 0 0 0 0 -6.5649 -1.2289 0.6263 H 0 0 0 0 0 0 -8.1106 0.4448 1.6130 H 0 0 0 0 0 0 -7.2925 2.7364 2.1174 H 0 0 0 0 0 0 2.1022 0.3229 3.0131 H 0 0 0 0 0 0 4.3422 1.5479 2.6292 H 0 0 0 0 0 0 4.2769 3.1036 0.4780 H 0 0 0 0 0 0 -2.4430 2.2757 -2.3057 N 0 3 2 0 0 0 -2.9912 2.8753 -1.6990 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03873203 > 3_S_5_8_2_4 > 8_S_3_10_7_9 > 11_S_53_13_10_12 > 13_S_25_11_15_14 > 53_S_11_5_6_54 > 39.0221 > 7.14819e-05 > 1 > 3_S_5_8_2_4 > 8_S_3_10_7_9 > 11_S_53_13_10_12 > 13_S_25_11_15_14 > 53_S_11_5_6_54 > 3_S_5_8_2_4 > 8_S_3_10_7_9 > 11_S_53_13_10_12 > 13_S_25_11_15_14 > 53_S_11_5_6_54 > ZINC03873203-2470 $$$$ ZINC03873204 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.4163 0.7887 -2.7036 C 0 0 0 0 0 0 -1.1496 1.3714 -1.4890 C 0 0 0 0 0 0 -0.3935 1.1229 -0.1717 C 0 0 0 0 0 0 -1.1043 1.6924 1.0573 C 0 0 0 0 0 0 -2.1719 2.2955 0.9863 O 0 0 0 0 0 0 -0.4341 1.4465 2.1925 O 0 0 0 0 0 0 -0.9487 1.9237 3.4305 C 0 0 2 0 0 0 -2.0267 2.0588 3.3372 H 0 0 0 0 0 0 -0.3313 3.2587 3.8426 C 0 0 0 0 0 0 0.9453 3.6131 3.3510 C 0 0 0 0 0 0 1.5300 4.8144 3.7769 C 0 0 0 0 0 0 0.9520 5.6144 4.6819 N 0 0 0 0 0 0 -0.2669 5.3112 5.1625 C 0 0 0 0 0 0 -0.9594 4.1284 4.7733 C 0 0 0 0 0 0 -2.2416 3.8596 5.3183 C 0 0 0 0 0 0 -2.8201 4.7421 6.2486 C 0 0 0 0 0 0 -2.1310 5.9005 6.6429 C 0 0 0 0 0 0 -0.8637 6.1723 6.0990 C 0 0 0 0 0 0 -0.7169 0.8479 4.5289 C 0 0 1 0 0 0 -1.2570 1.2235 5.3994 H 0 0 0 0 0 0 -1.3187 -0.5558 4.2239 C 0 0 0 0 0 0 -0.2762 -1.6452 4.5602 C 0 0 2 0 0 0 -0.6938 -2.6393 4.3860 H 0 0 0 0 0 0 0.1372 -1.4653 6.0432 C 0 0 0 0 0 0 0.7410 -0.0503 6.2633 C 0 0 0 0 0 0 1.5690 -0.0075 3.9924 C 0 0 0 0 0 0 0.9436 -1.3866 3.6410 C 0 0 1 0 0 0 0.5806 -1.3397 2.6117 H 0 0 0 0 0 0 1.9635 -2.5113 3.6847 C 0 0 0 0 0 0 2.3029 -3.2699 2.6310 C 0 0 0 0 0 0 -0.2925 -0.2911 -2.6145 H 0 0 0 0 0 0 -0.9742 0.9803 -3.6213 H 0 0 0 0 0 0 0.5727 1.2326 -2.8227 H 0 0 0 0 0 0 -2.1490 0.9366 -1.4315 H 0 0 0 0 0 0 -1.2928 2.4433 -1.6377 H 0 0 0 0 0 0 -0.2555 0.0516 -0.0251 H 0 0 0 0 0 0 0.6002 1.5670 -0.2313 H 0 0 0 0 0 0 1.4690 3.0190 2.6146 H 0 0 0 0 0 0 2.4948 5.1277 3.4030 H 0 0 0 0 0 0 -2.8303 3.0009 5.0376 H 0 0 0 0 0 0 -3.8042 4.5437 6.6556 H 0 0 0 0 0 0 -2.5757 6.5857 7.3523 H 0 0 0 0 0 0 -0.3349 7.0677 6.3925 H 0 0 0 0 0 0 -2.2298 -0.7106 4.8053 H 0 0 0 0 0 0 -1.6253 -0.6436 3.1799 H 0 0 0 0 0 0 -0.7301 -1.6069 6.6908 H 0 0 0 0 0 0 0.8522 -2.2338 6.3408 H 0 0 0 0 0 0 1.7664 -0.1286 6.6299 H 0 0 0 0 0 0 0.1880 0.4844 7.0381 H 0 0 0 0 0 0 2.5680 -0.1320 4.4157 H 0 0 0 0 0 0 1.7217 0.5845 3.0908 H 0 0 0 0 0 0 2.4419 -2.7080 4.6344 H 0 0 0 0 0 0 3.0371 -4.0585 2.7278 H 0 0 0 0 0 0 1.8598 -3.1272 1.6553 H 0 0 0 0 0 0 0.7099 0.7115 4.9810 N 0 3 1 0 0 0 1.0949 1.6363 5.1376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 55 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03873204 > 7_R_6_19_9_8 > 19_R_55_7_21_20 > 22_S_27_21_24_23 > 27_S_26_22_29_28 > 55_S_19_26_25_56 > 40.7601 > 7.4538e-05 > 1 > 7_R_6_19_9_8 > 19_R_55_7_21_20 > 22_S_27_21_24_23 > 27_S_26_22_29_28 > 55_S_19_26_25_56 > 7_R_6_19_9_8 > 19_R_55_7_21_20 > 22_S_27_21_24_23 > 27_S_26_22_29_28 > 55_S_19_26_25_56 > ZINC03873204-2471 $$$$ ZINC03873205 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -5.8136 4.4295 -3.7168 C 0 0 0 0 0 0 -5.8835 2.9322 -3.4470 C 0 0 0 0 0 0 -7.0357 2.2444 -3.8874 C 0 0 0 0 0 0 -7.1793 0.8638 -3.6684 C 0 0 0 0 0 0 -6.1656 0.1522 -3.0076 C 0 0 0 0 0 0 -5.0124 0.8248 -2.5640 C 0 0 0 0 0 0 -4.8504 2.2188 -2.7703 C 0 0 0 0 0 0 -3.6119 2.8833 -2.2566 C 0 0 0 0 0 0 -3.1337 3.9290 -2.6910 O 0 0 0 0 0 0 -3.1168 2.2452 -1.1800 O 0 0 0 0 0 0 -2.0240 2.7777 -0.4446 C 0 0 2 0 0 0 -1.5646 3.5923 -1.0039 H 0 0 0 0 0 0 -0.9389 1.7285 -0.2194 C 0 0 0 0 0 0 -1.2833 0.3580 -0.2400 C 0 0 0 0 0 0 -0.2899 -0.5981 0.0161 C 0 0 0 0 0 0 0.9660 -0.2624 0.3368 N 0 0 0 0 0 0 1.3287 1.0323 0.3587 C 0 0 0 0 0 0 0.4024 2.0808 0.0881 C 0 0 0 0 0 0 0.8434 3.4291 0.1319 C 0 0 0 0 0 0 2.1789 3.7323 0.4531 C 0 0 0 0 0 0 3.0884 2.6990 0.7311 C 0 0 0 0 0 0 2.6554 1.3627 0.6832 C 0 0 0 0 0 0 -2.5323 3.3332 0.9219 C 0 0 1 0 0 0 -1.6420 3.7573 1.3889 H 0 0 0 0 0 0 -3.5589 4.5048 0.8501 C 0 0 0 0 0 0 -4.7634 4.1922 1.7650 C 0 0 2 0 0 0 -5.4988 4.9983 1.7170 H 0 0 0 0 0 0 -4.2235 4.0116 3.2066 C 0 0 0 0 0 0 -3.1475 2.8901 3.2396 C 0 0 0 0 0 0 -4.3476 1.7112 1.5086 C 0 0 0 0 0 0 -5.3657 2.8575 1.2593 C 0 0 1 0 0 0 -5.5160 2.9490 0.1814 H 0 0 0 0 0 0 -6.7328 2.5560 1.8457 C 0 0 0 0 0 0 -7.8476 2.3917 1.1166 C 0 0 0 0 0 0 -5.0149 4.6539 -4.4247 H 0 0 0 0 0 0 -6.7437 4.8031 -4.1467 H 0 0 0 0 0 0 -5.6337 4.9869 -2.7974 H 0 0 0 0 0 0 -7.8238 2.7738 -4.4050 H 0 0 0 0 0 0 -8.0642 0.3504 -4.0178 H 0 0 0 0 0 0 -6.2710 -0.9126 -2.8536 H 0 0 0 0 0 0 -4.2439 0.2412 -2.0803 H 0 0 0 0 0 0 -2.2746 0.0108 -0.4967 H 0 0 0 0 0 0 -0.5133 -1.6555 -0.0139 H 0 0 0 0 0 0 0.1999 4.2656 -0.0901 H 0 0 0 0 0 0 2.5186 4.7608 0.4763 H 0 0 0 0 0 0 4.1181 2.9278 0.9719 H 0 0 0 0 0 0 3.3544 0.5648 0.8883 H 0 0 0 0 0 0 -3.0866 5.4389 1.1605 H 0 0 0 0 0 0 -3.9027 4.6889 -0.1675 H 0 0 0 0 0 0 -3.7982 4.9494 3.5690 H 0 0 0 0 0 0 -5.0388 3.7752 3.8923 H 0 0 0 0 0 0 -3.4182 2.1272 3.9722 H 0 0 0 0 0 0 -2.1875 3.2916 3.5701 H 0 0 0 0 0 0 -4.6924 1.0596 2.3143 H 0 0 0 0 0 0 -4.2805 1.0590 0.6387 H 0 0 0 0 0 0 -6.8025 2.4725 2.9215 H 0 0 0 0 0 0 -7.8414 2.4645 0.0372 H 0 0 0 0 0 0 -8.7966 2.1806 1.5906 H 0 0 0 0 0 0 -3.0173 2.2821 1.8830 N 0 3 1 0 0 0 -2.3368 1.5318 1.9227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 59 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03873205 > 11_R_10_23_13_12 > 23_R_59_11_25_24 > 26_S_31_25_28_27 > 31_S_30_26_33_32 > 59_S_23_30_29_60 > 50.0892 > 8.31509e-05 > 1 > 11_R_10_23_13_12 > 23_R_59_11_25_24 > 26_S_31_25_28_27 > 31_S_30_26_33_32 > 59_S_23_30_29_60 > 11_R_10_23_13_12 > 23_R_59_11_25_24 > 26_S_31_25_28_27 > 31_S_30_26_33_32 > 59_S_23_30_29_60 > ZINC03873205-2472 $$$$ ZINC03873212 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -1.7305 0.7415 -0.5320 C 0 0 0 0 0 0 -2.1584 1.3522 0.7875 C 0 0 0 0 0 0 -3.4734 1.8396 0.9390 C 0 0 0 0 0 0 -3.8836 2.4083 2.1594 C 0 0 0 0 0 0 -2.9723 2.4866 3.2257 C 0 0 0 0 0 0 -1.6205 1.9860 3.0970 C 0 0 0 0 0 0 -1.2421 1.4239 1.8588 C 0 0 0 0 0 0 -1.0112 2.2240 4.3688 C 0 0 0 0 0 0 -1.9470 2.8291 5.2025 C 0 0 0 0 0 0 -3.0956 2.9913 4.5293 N 0 0 0 0 0 0 -4.2551 3.5657 5.2007 C 0 0 0 0 0 0 -3.9021 4.3438 6.4798 C 0 0 0 0 0 0 -1.6977 3.2860 6.6326 C 0 0 2 0 0 0 -1.1553 4.2226 6.5054 H 0 0 0 0 0 0 -0.7754 2.2888 7.3806 C 0 0 0 0 0 0 0.1692 1.4654 6.4730 C 0 0 0 0 0 0 0.3169 2.0191 5.0434 C 0 0 0 0 0 0 -2.9103 3.9977 8.7508 C 0 0 0 0 0 0 -2.4463 5.4589 8.9538 C 0 0 1 0 0 0 -3.0615 6.1502 8.3757 H 0 0 0 0 0 0 -2.4887 5.8862 10.4284 C 0 0 0 0 0 0 -2.2833 7.2893 10.4435 O 0 0 0 0 0 0 -2.2800 7.9372 11.6595 C 0 0 0 0 0 0 -2.4502 7.2917 12.9107 C 0 0 0 0 0 0 -2.4322 8.0385 14.1052 C 0 0 0 0 0 0 -2.2449 9.4325 14.0658 C 0 0 0 0 0 0 -2.0751 10.0805 12.8288 C 0 0 0 0 0 0 -2.0929 9.3342 11.6349 C 0 0 0 0 0 0 -1.1017 5.5600 8.5477 O 0 0 0 0 0 0 -1.9426 -0.3281 -0.5400 H 0 0 0 0 0 0 -0.6623 0.8802 -0.7017 H 0 0 0 0 0 0 -2.2619 1.2011 -1.3662 H 0 0 0 0 0 0 -4.1714 1.7777 0.1144 H 0 0 0 0 0 0 -4.8909 2.7805 2.2633 H 0 0 0 0 0 0 -0.2380 1.0442 1.7382 H 0 0 0 0 0 0 -4.9448 2.7501 5.4248 H 0 0 0 0 0 0 -4.7719 4.2198 4.4957 H 0 0 0 0 0 0 -4.8197 4.5868 7.0180 H 0 0 0 0 0 0 -3.4273 5.2910 6.2150 H 0 0 0 0 0 0 -1.3741 1.5686 7.9395 H 0 0 0 0 0 0 -0.1903 2.8312 8.1254 H 0 0 0 0 0 0 -0.2199 0.4484 6.3963 H 0 0 0 0 0 0 1.1505 1.3674 6.9402 H 0 0 0 0 0 0 0.9276 1.3333 4.4537 H 0 0 0 0 0 0 0.8726 2.9581 5.0655 H 0 0 0 0 0 0 -3.9082 3.8913 9.1794 H 0 0 0 0 0 0 -2.2804 3.3241 9.3331 H 0 0 0 0 0 0 -3.4677 5.6613 10.8554 H 0 0 0 0 0 0 -1.7312 5.3609 11.0141 H 0 0 0 0 0 0 -2.5949 6.2258 12.9900 H 0 0 0 0 0 0 -2.5611 7.5423 15.0567 H 0 0 0 0 0 0 -2.2306 10.0046 14.9832 H 0 0 0 0 0 0 -1.9303 11.1511 12.7958 H 0 0 0 0 0 0 -1.9611 9.8429 10.6911 H 0 0 0 0 0 0 -0.7673 6.3931 8.8713 H 0 0 0 0 0 0 -2.9891 3.5412 7.3294 N 0 3 1 0 0 0 -3.4094 2.6245 7.3662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 56 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 56 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03873212 > 13_S_56_9_15_14 > 19_S_29_21_18_20 > 56_R_13_18_12_57 > 51.988 > 0.00010337 > 1 > 13_S_56_9_15_14 > 19_S_29_21_18_20 > 56_R_13_18_12_57 > 13_S_56_9_15_14 > 19_S_29_21_18_20 > 56_R_13_18_12_57 > ZINC03873212-2473 $$$$ ZINC03873218 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.6273 -4.2133 0.2156 C 0 0 0 0 0 0 0.3906 -2.7174 0.1612 C 0 0 0 0 0 0 -0.9243 -2.2126 0.1714 C 0 0 0 0 0 0 -1.1433 -0.8242 0.1186 C 0 0 0 0 0 0 -0.0440 0.0535 0.0559 C 0 0 0 0 0 0 1.2979 -0.4329 0.0502 C 0 0 0 0 0 0 1.4873 -1.8324 0.1018 C 0 0 0 0 0 0 2.1734 0.6969 -0.0090 C 0 0 0 0 0 0 1.3799 1.8098 -0.0109 C 0 0 0 0 0 0 0.0266 1.4421 0.0033 N 0 0 0 0 0 0 -1.1292 2.3309 -0.0401 C 0 0 0 0 0 0 -1.4611 2.9008 1.3499 C 0 0 1 0 0 0 -0.5717 3.3654 1.7793 H 0 0 0 0 0 0 -2.6064 3.9191 1.3270 C 0 0 0 0 0 0 -4.3022 4.8870 2.8799 C 0 0 0 0 0 0 -4.5989 5.0433 4.3294 C 0 0 0 0 0 0 -4.9784 6.0961 5.1148 C 0 0 0 0 0 0 -5.0760 5.5886 6.4401 C 0 0 0 0 0 0 -4.7425 4.2662 6.3672 C 0 0 0 0 0 0 -4.4396 3.9204 5.0853 O 0 0 0 0 0 0 -1.8669 1.8561 2.2159 O 0 0 0 0 0 0 1.8940 3.1839 -0.0225 C 0 0 0 0 0 0 1.1741 4.1807 0.0588 O 0 0 0 0 0 0 3.4207 3.3339 -0.0562 C 0 0 0 0 0 0 4.1484 2.0974 -0.6449 C 0 0 0 0 0 0 3.6712 0.7508 -0.0556 C 0 0 0 0 0 0 0.7377 -4.5420 1.2493 H 0 0 0 0 0 0 -0.2057 -4.7588 -0.2295 H 0 0 0 0 0 0 1.5318 -4.4865 -0.3292 H 0 0 0 0 0 0 -1.7658 -2.8914 0.2144 H 0 0 0 0 0 0 -2.1556 -0.4518 0.1173 H 0 0 0 0 0 0 2.4942 -2.2236 0.0953 H 0 0 0 0 0 0 -0.9350 3.1283 -0.7585 H 0 0 0 0 0 0 -1.9819 1.7869 -0.4487 H 0 0 0 0 0 0 -2.3026 4.8405 0.8267 H 0 0 0 0 0 0 -3.4511 3.5078 0.7708 H 0 0 0 0 0 0 -4.2590 5.8650 2.3979 H 0 0 0 0 0 0 -5.1030 4.3214 2.4008 H 0 0 0 0 0 0 -5.1715 7.1087 4.7868 H 0 0 0 0 0 0 -5.3587 6.1225 7.3377 H 0 0 0 0 0 0 -4.6753 3.4705 7.0979 H 0 0 0 0 0 0 -1.2516 1.1324 2.1223 H 0 0 0 0 0 0 3.7578 3.5037 0.9660 H 0 0 0 0 0 0 3.6774 4.2274 -0.6253 H 0 0 0 0 0 0 5.2268 2.1981 -0.5170 H 0 0 0 0 0 0 3.9772 2.0847 -1.7227 H 0 0 0 0 0 0 4.0746 0.6267 0.9504 H 0 0 0 0 0 0 4.0695 -0.0755 -0.6468 H 0 0 0 0 0 0 -3.0183 4.1867 2.7166 N 0 3 0 0 0 0 -2.2921 4.6810 3.2112 H 0 0 0 0 0 0 -3.0879 3.2662 3.1422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03873218 > 12_R_21_11_14_13 > -0.625023 > 8.43948e-05 > 1 > 12_R_21_11_14_13 > 12_R_21_11_14_13 > ZINC03873218-2474 $$$$ ZINC03873219 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.2939 2.2127 -0.0626 C 0 0 0 0 0 0 0.0213 1.4598 -0.0543 C 0 0 0 0 0 0 1.2378 2.1694 -0.0337 C 0 0 0 0 0 0 2.4579 1.4699 -0.0183 C 0 0 0 0 0 0 2.4545 0.0618 -0.0197 C 0 0 0 0 0 0 1.2354 -0.6805 -0.0422 C 0 0 0 0 0 0 0.0252 0.0492 -0.0556 C 0 0 0 0 0 0 1.5683 -2.0720 -0.0495 C 0 0 0 0 0 0 2.9332 -2.1477 -0.0457 C 0 0 0 0 0 0 3.4937 -0.8632 -0.0156 N 0 0 0 0 0 0 4.9110 -0.5221 0.0247 C 0 0 0 0 0 0 5.5383 -0.5430 -1.3803 C 0 0 2 0 0 0 5.3300 -1.5001 -1.8619 H 0 0 0 0 0 0 7.0509 -0.2972 -1.3715 C 0 0 0 0 0 0 8.8305 0.5128 -2.9201 C 0 0 0 0 0 0 9.1540 0.6027 -4.3690 C 0 0 0 0 0 0 9.6081 1.6026 -5.1831 C 0 0 0 0 0 0 9.6890 1.0454 -6.4894 C 0 0 0 0 0 0 9.2719 -0.2503 -6.3778 C 0 0 0 0 0 0 8.9328 -0.5335 -5.0893 O 0 0 0 0 0 0 4.9690 0.4788 -2.1800 O 0 0 0 0 0 0 3.6826 -3.4065 -0.0901 C 0 0 0 0 0 0 4.9015 -3.4711 -0.2602 O 0 0 0 0 0 0 2.8465 -4.6799 0.0747 C 0 0 0 0 0 0 1.4272 -4.5373 -0.5331 C 0 0 0 0 0 0 0.6684 -3.2737 -0.0638 C 0 0 0 0 0 0 -1.6438 2.3722 0.9579 H 0 0 0 0 0 0 -1.1863 3.1862 -0.5424 H 0 0 0 0 0 0 -2.0603 1.6574 -0.6042 H 0 0 0 0 0 0 1.2346 3.2513 -0.0232 H 0 0 0 0 0 0 3.3820 2.0255 0.0063 H 0 0 0 0 0 0 -0.9101 -0.4912 -0.0657 H 0 0 0 0 0 0 5.0286 0.4588 0.4874 H 0 0 0 0 0 0 5.4223 -1.2135 0.6957 H 0 0 0 0 0 0 7.2754 0.5849 -0.7686 H 0 0 0 0 0 0 7.5848 -1.1407 -0.9297 H 0 0 0 0 0 0 8.8709 1.5020 -2.4611 H 0 0 0 0 0 0 9.5711 -0.1119 -2.4182 H 0 0 0 0 0 0 9.8594 2.6119 -4.8860 H 0 0 0 0 0 0 10.0146 1.5305 -7.4002 H 0 0 0 0 0 0 9.1630 -1.0634 -7.0839 H 0 0 0 0 0 0 4.0205 0.4455 -2.0770 H 0 0 0 0 0 0 2.7727 -4.8961 1.1404 H 0 0 0 0 0 0 3.3731 -5.5169 -0.3837 H 0 0 0 0 0 0 0.8332 -5.4275 -0.3223 H 0 0 0 0 0 0 1.5277 -4.4983 -1.6189 H 0 0 0 0 0 0 0.2741 -3.4407 0.9399 H 0 0 0 0 0 0 -0.1990 -3.1009 -0.7028 H 0 0 0 0 0 0 7.4883 -0.0670 -2.7595 N 0 3 0 0 0 0 6.7884 0.5623 -3.1414 H 0 0 0 0 0 0 7.4386 -0.9226 -3.2929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03873219 > 12_S_21_11_14_13 > -1.30417 > 6.49179e-05 > 1 > 12_S_21_11_14_13 > 12_S_21_11_14_13 > ZINC03873219-2475 $$$$ ZINC03873304 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.9553 1.1456 -0.4273 C 0 0 0 0 0 0 0.7461 1.1385 -1.1460 C 0 0 0 0 0 0 -0.2993 2.0052 -0.7738 C 0 0 0 0 0 0 -0.1517 2.8861 0.3175 C 0 0 0 0 0 0 1.0689 2.8841 1.0390 C 0 0 0 0 0 0 2.1147 2.0176 0.6652 C 0 0 0 0 0 0 -1.2211 3.7066 0.6044 O 0 0 0 0 0 0 -1.1492 4.5244 1.7658 C 0 0 0 0 0 0 -2.4672 5.3038 1.8668 C 0 0 0 0 0 0 -2.4472 6.5534 1.0773 N 0 0 0 0 0 0 -2.7180 7.8568 1.5998 C 0 0 0 0 0 0 -3.0205 8.2675 2.9100 C 0 0 0 0 0 0 -3.2306 9.6515 3.1164 C 0 0 0 0 0 0 -3.1347 10.5744 2.0421 C 0 0 0 0 0 0 -2.8294 10.1370 0.7315 C 0 0 0 0 0 0 -2.6308 8.7566 0.5508 C 0 0 0 0 0 0 -2.3136 8.0223 -0.6376 N 0 0 0 0 0 0 -2.1996 6.7255 -0.2474 C 0 0 0 0 0 0 -2.1423 8.6225 -1.9782 C 0 0 0 0 0 0 -3.4997 8.9508 -2.6487 C 0 0 0 0 0 0 -2.8170 10.9840 -3.9295 C 0 0 0 0 0 0 -2.7824 11.6427 -5.3251 C 0 0 0 0 0 0 -4.0946 11.6297 -5.8627 O 0 0 0 0 0 0 -4.5963 10.3190 -6.0698 C 0 0 0 0 0 0 -4.6962 9.6176 -4.7001 C 0 0 0 0 0 0 2.7568 0.4753 -0.7070 H 0 0 0 0 0 0 0.6200 0.4585 -1.9770 H 0 0 0 0 0 0 -1.2262 1.9751 -1.3273 H 0 0 0 0 0 0 1.2364 3.5285 1.8884 H 0 0 0 0 0 0 3.0415 2.0141 1.2220 H 0 0 0 0 0 0 -1.0181 3.9041 2.6546 H 0 0 0 0 0 0 -0.3037 5.2122 1.7070 H 0 0 0 0 0 0 -3.3060 4.6789 1.5576 H 0 0 0 0 0 0 -2.6428 5.5479 2.9141 H 0 0 0 0 0 0 -3.0913 7.5741 3.7363 H 0 0 0 0 0 0 -3.4637 10.0137 4.1099 H 0 0 0 0 0 0 -3.2948 11.6276 2.2359 H 0 0 0 0 0 0 -2.7510 10.8481 -0.0774 H 0 0 0 0 0 0 -1.7226 4.7913 -0.6559 H 0 0 0 0 0 0 -1.5410 9.5236 -1.8561 H 0 0 0 0 0 0 -1.5576 7.9448 -2.6003 H 0 0 0 0 0 0 -4.0547 8.0171 -2.7627 H 0 0 0 0 0 0 -4.1056 9.5784 -1.9916 H 0 0 0 0 0 0 -3.4157 11.6049 -3.2595 H 0 0 0 0 0 0 -1.8042 10.9702 -3.5259 H 0 0 0 0 0 0 -2.0901 11.1286 -5.9943 H 0 0 0 0 0 0 -2.4413 12.6762 -5.2481 H 0 0 0 0 0 0 -3.9545 9.7667 -6.7586 H 0 0 0 0 0 0 -5.5809 10.3847 -6.5353 H 0 0 0 0 0 0 -5.0577 8.5977 -4.8445 H 0 0 0 0 0 0 -5.4449 10.1312 -4.0927 H 0 0 0 0 0 0 -1.8795 5.7168 -1.0747 N 0 3 0 0 0 0 -1.6119 5.8189 -2.0412 H 0 0 0 0 0 0 -3.3880 9.6077 -3.9865 N 0 3 0 0 0 0 -2.7672 9.0530 -4.5628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 52 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 54 1 0 0 0 39 52 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03873304 > 140.482 > 6.80899e-05 > 1 > ZINC03873304-2476 $$$$ ZINC03873375 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.7756 -0.4520 -1.7570 C 0 0 0 0 0 0 -7.8214 0.1204 -2.6386 C 0 0 0 0 0 0 -6.6697 0.7747 -2.1411 C 0 0 0 0 0 0 -6.5292 0.8402 -0.7442 C 0 0 0 0 0 0 -7.4588 0.2833 0.1163 C 0 0 0 0 0 0 -8.6037 -0.3846 -0.3538 C 0 0 0 0 0 0 -6.9938 0.4815 1.4575 N 0 0 0 0 0 0 -5.7851 1.0948 1.3401 C 0 0 0 0 0 0 -5.4797 1.3908 0.0511 N 0 0 0 0 0 0 -4.2251 1.9441 -0.4923 C 0 0 0 0 0 0 -3.0698 0.9455 -0.3813 C 0 0 0 0 0 0 -3.2145 -0.0427 0.3401 O 0 0 0 0 0 0 -1.8229 1.1998 -1.0946 C 0 0 0 0 0 0 -0.6906 0.4262 -1.1454 C 0 0 0 0 0 0 0.3396 1.0026 -1.9465 C 0 0 0 0 0 0 -0.0214 2.2072 -2.4924 C 0 0 0 0 0 0 -1.6392 2.6634 -2.0344 S 0 0 0 0 0 0 -7.6861 -0.0168 2.6660 C 0 0 0 0 0 0 -8.9250 0.8395 3.0295 C 0 0 0 0 0 0 -10.3877 -0.9620 3.9540 C 0 0 0 0 0 0 -11.2260 -1.4052 5.1720 C 0 0 0 0 0 0 -12.1410 -0.3696 5.4907 O 0 0 0 0 0 0 -11.5014 0.8344 5.8830 C 0 0 0 0 0 0 -10.6766 1.3551 4.6885 C 0 0 0 0 0 0 -9.6398 -0.9560 -2.1710 H 0 0 0 0 0 0 -7.9731 0.0458 -3.7082 H 0 0 0 0 0 0 -5.9404 1.1951 -2.8195 H 0 0 0 0 0 0 -9.3249 -0.8418 0.3069 H 0 0 0 0 0 0 -4.0401 1.7137 2.2154 H 0 0 0 0 0 0 -3.9630 2.8541 0.0469 H 0 0 0 0 0 0 -4.3639 2.2192 -1.5372 H 0 0 0 0 0 0 -0.5659 -0.5236 -0.6432 H 0 0 0 0 0 0 1.2969 0.5199 -2.0928 H 0 0 0 0 0 0 0.5676 2.8504 -3.1353 H 0 0 0 0 0 0 -7.9714 -1.0506 2.4697 H 0 0 0 0 0 0 -6.9819 -0.0462 3.4972 H 0 0 0 0 0 0 -8.5821 1.8539 3.2445 H 0 0 0 0 0 0 -9.5935 0.9279 2.1705 H 0 0 0 0 0 0 -11.0444 -0.8720 3.0859 H 0 0 0 0 0 0 -9.6666 -1.7468 3.7238 H 0 0 0 0 0 0 -10.5940 -1.6349 6.0318 H 0 0 0 0 0 0 -11.7851 -2.3122 4.9376 H 0 0 0 0 0 0 -10.8757 0.6680 6.7617 H 0 0 0 0 0 0 -12.2610 1.5643 6.1666 H 0 0 0 0 0 0 -10.1573 2.2694 4.9821 H 0 0 0 0 0 0 -11.3579 1.6288 3.8797 H 0 0 0 0 0 0 -4.9817 1.3746 2.3839 N 0 3 0 0 0 0 -5.1669 1.0634 3.3254 H 0 0 0 0 0 0 -9.7013 0.3379 4.2042 N 0 3 0 0 0 0 -9.0575 0.1901 4.9716 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 47 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 49 1 0 0 0 29 47 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03873375 > 127.67 > 9.32406e-05 > 1 > ZINC03873375-2477 $$$$ ZINC03873397 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.6267 -0.0274 -0.1965 C 0 0 0 0 0 0 1.0971 1.3115 -0.2379 C 0 0 0 0 0 0 0.2064 2.4019 -0.0975 C 0 0 0 0 0 0 -1.1516 2.0925 0.0891 C 0 0 0 0 0 0 -1.6130 0.7882 0.1206 C 0 0 0 0 0 0 -0.7483 -0.3120 -0.0187 C 0 0 0 0 0 0 -3.0372 0.8277 0.2778 N 0 0 0 0 0 0 -3.3658 2.1458 0.3373 C 0 0 0 0 0 0 -2.2794 2.9528 0.2461 N 0 0 0 0 0 0 -2.2439 4.4169 0.0835 C 0 0 0 0 0 0 -2.7340 4.8312 -1.3041 C 0 0 0 0 0 0 -3.3010 3.9972 -2.0152 O 0 0 0 0 0 0 -2.5309 6.2126 -1.7175 C 0 0 0 0 0 0 -2.8547 6.8561 -2.8811 C 0 0 0 0 0 0 -2.4210 8.2031 -2.7327 C 0 0 0 0 0 0 -1.8637 8.2863 -1.4887 C 0 0 0 0 0 0 -1.9238 7.0806 -0.8567 O 0 0 0 0 0 0 -3.9199 -0.3579 0.2463 C 0 0 0 0 0 0 -4.2472 -0.7944 -1.2039 C 0 0 0 0 0 0 -6.4084 -1.9853 -0.7125 C 0 0 0 0 0 0 -7.1988 -3.0790 -1.4243 C 0 0 0 0 0 0 -6.6362 -3.0420 -2.8415 C 0 0 0 0 0 0 -5.1784 -2.5923 -2.6722 C 0 0 0 0 0 0 1.3361 -0.8385 -0.3028 H 0 0 0 0 0 0 2.1544 1.5002 -0.3769 H 0 0 0 0 0 0 0.5721 3.4189 -0.1301 H 0 0 0 0 0 0 -1.0941 -1.3344 0.0115 H 0 0 0 0 0 0 -4.8244 3.5925 0.3950 H 0 0 0 0 0 0 -2.8697 4.8898 0.8399 H 0 0 0 0 0 0 -1.2311 4.7925 0.2290 H 0 0 0 0 0 0 -3.3435 6.4119 -3.7372 H 0 0 0 0 0 0 -2.5045 9.0122 -3.4461 H 0 0 0 0 0 0 -1.4022 9.0894 -0.9287 H 0 0 0 0 0 0 -3.4243 -1.1677 0.7840 H 0 0 0 0 0 0 -4.8295 -0.1314 0.8028 H 0 0 0 0 0 0 -4.7758 0.0070 -1.7250 H 0 0 0 0 0 0 -3.3130 -0.9444 -1.7493 H 0 0 0 0 0 0 -6.4068 -2.1207 0.3706 H 0 0 0 0 0 0 -6.8644 -1.0169 -0.9296 H 0 0 0 0 0 0 -8.2779 -2.9145 -1.3941 H 0 0 0 0 0 0 -7.0028 -4.0515 -0.9680 H 0 0 0 0 0 0 -7.1851 -2.3093 -3.4369 H 0 0 0 0 0 0 -6.7262 -4.0026 -3.3529 H 0 0 0 0 0 0 -4.9222 -1.8564 -3.4377 H 0 0 0 0 0 0 -4.4969 -3.4363 -2.7964 H 0 0 0 0 0 0 -4.6283 2.5991 0.4615 N 0 3 0 0 0 0 -5.4173 2.0073 0.6743 H 0 0 0 0 0 0 -5.0447 -2.0519 -1.2915 N 0 3 0 0 0 0 -4.5595 -2.7797 -0.7814 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 46 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 48 1 0 0 0 28 46 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03873397 > 141.754 > 9.01513e-05 > 1 > ZINC03873397-2478 $$$$ ZINC03873404 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.6236 -1.8181 -0.1319 C 0 0 0 0 0 0 0.1089 -0.4952 -0.1590 C 0 0 0 0 0 0 0.9689 0.6239 -0.0601 C 0 0 0 0 0 0 2.3428 0.3593 0.0712 C 0 0 0 0 0 0 2.8469 -0.9293 0.0888 C 0 0 0 0 0 0 2.0133 -2.0574 -0.0103 C 0 0 0 0 0 0 4.2745 -0.8432 0.1859 N 0 0 0 0 0 0 4.5625 0.4851 0.2261 C 0 0 0 0 0 0 3.4477 1.2562 0.1773 N 0 0 0 0 0 0 3.3586 2.7172 0.0079 C 0 0 0 0 0 0 3.7745 3.1364 -1.4024 C 0 0 0 0 0 0 4.3333 2.3143 -2.1336 O 0 0 0 0 0 0 3.5133 4.5086 -1.8136 C 0 0 0 0 0 0 3.7664 5.1535 -2.9938 C 0 0 0 0 0 0 3.3009 6.4885 -2.8332 C 0 0 0 0 0 0 2.7972 6.5637 -1.5661 C 0 0 0 0 0 0 2.9201 5.3643 -0.9311 O 0 0 0 0 0 0 5.1934 -1.9997 0.1220 C 0 0 0 0 0 0 5.4847 -2.4240 -1.3408 C 0 0 0 0 0 0 7.6946 -3.5494 -1.0152 C 0 0 0 0 0 0 8.4254 -4.9031 -1.0575 C 0 0 0 0 0 0 8.3621 -5.5240 -2.4588 C 0 0 0 0 0 0 6.9059 -5.6166 -2.9314 C 0 0 0 0 0 0 6.2079 -4.2478 -2.8496 C 0 0 0 0 0 0 -0.0630 -2.6522 -0.2054 H 0 0 0 0 0 0 -0.9588 -0.3414 -0.2547 H 0 0 0 0 0 0 0.5695 1.6285 -0.0816 H 0 0 0 0 0 0 2.3928 -3.0681 0.0096 H 0 0 0 0 0 0 5.9747 1.9784 0.2184 H 0 0 0 0 0 0 2.3416 3.0617 0.1950 H 0 0 0 0 0 0 4.0013 3.2152 0.7333 H 0 0 0 0 0 0 4.2294 4.7180 -3.8685 H 0 0 0 0 0 0 3.3292 7.2949 -3.5539 H 0 0 0 0 0 0 2.3379 7.3569 -0.9904 H 0 0 0 0 0 0 6.1096 -1.7407 0.6520 H 0 0 0 0 0 0 4.7414 -2.8253 0.6738 H 0 0 0 0 0 0 4.5300 -2.5596 -1.8533 H 0 0 0 0 0 0 5.9950 -1.6173 -1.8718 H 0 0 0 0 0 0 8.2209 -2.8277 -1.6439 H 0 0 0 0 0 0 7.7384 -3.1670 0.0048 H 0 0 0 0 0 0 7.9924 -5.5920 -0.3297 H 0 0 0 0 0 0 9.4689 -4.7743 -0.7623 H 0 0 0 0 0 0 8.8213 -6.5149 -2.4544 H 0 0 0 0 0 0 8.9453 -4.9244 -3.1607 H 0 0 0 0 0 0 6.3686 -6.3538 -2.3317 H 0 0 0 0 0 0 6.8771 -5.9892 -3.9577 H 0 0 0 0 0 0 5.1671 -4.3668 -3.1571 H 0 0 0 0 0 0 6.6653 -3.5562 -3.5608 H 0 0 0 0 0 0 5.8138 0.9794 0.2949 N 0 3 0 0 0 0 6.6299 0.4144 0.4764 H 0 0 0 0 0 0 6.2802 -3.6823 -1.4709 N 0 3 0 0 0 0 5.8537 -4.3845 -0.8802 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 49 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 51 1 0 0 0 29 49 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03873404 > 132.768 > 5.84716e-05 > 1 > ZINC03873404-2479 $$$$ ZINC03873409 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.6105 -0.0135 -0.0855 C 0 0 0 0 0 0 1.0722 1.3288 -0.1175 C 0 0 0 0 0 0 0.1685 2.4133 -0.0204 C 0 0 0 0 0 0 -1.1936 2.0949 0.1140 C 0 0 0 0 0 0 -1.6457 0.7873 0.1372 C 0 0 0 0 0 0 -0.7684 -0.3072 0.0399 C 0 0 0 0 0 0 -3.0748 0.8166 0.2383 N 0 0 0 0 0 0 -3.4165 2.1320 0.2724 C 0 0 0 0 0 0 -2.3334 2.9472 0.2198 N 0 0 0 0 0 0 -2.3006 4.4120 0.0619 C 0 0 0 0 0 0 -2.7444 4.8300 -1.3399 C 0 0 0 0 0 0 -3.2972 4.0014 -2.0678 O 0 0 0 0 0 0 -2.5167 6.2095 -1.7472 C 0 0 0 0 0 0 -2.7997 6.8552 -2.9201 C 0 0 0 0 0 0 -2.3589 8.1985 -2.7592 C 0 0 0 0 0 0 -1.8386 8.2775 -1.4990 C 0 0 0 0 0 0 -1.9280 7.0727 -0.8687 O 0 0 0 0 0 0 -3.9420 -0.3795 0.1917 C 0 0 0 0 0 0 -4.1441 -0.8842 -1.2595 C 0 0 0 0 0 0 -4.3177 -3.3325 -0.7958 C 0 0 0 0 0 0 -5.1780 -4.5973 -1.0031 C 0 0 0 0 0 0 -5.4363 -4.7454 -2.3896 O 0 0 0 0 0 0 -6.1927 -3.6741 -2.9307 C 0 0 0 0 0 0 -5.3658 -2.3799 -2.7924 C 0 0 0 0 0 0 1.3290 -0.8201 -0.1592 H 0 0 0 0 0 0 2.1327 1.5245 -0.2164 H 0 0 0 0 0 0 0.5277 3.4328 -0.0463 H 0 0 0 0 0 0 -1.1095 -1.3316 0.0616 H 0 0 0 0 0 0 -4.8894 3.5651 0.2520 H 0 0 0 0 0 0 -2.9550 4.8787 0.7976 H 0 0 0 0 0 0 -1.2956 4.7924 0.2442 H 0 0 0 0 0 0 -3.2665 6.4146 -3.7903 H 0 0 0 0 0 0 -2.4140 9.0078 -3.4751 H 0 0 0 0 0 0 -1.3872 9.0768 -0.9257 H 0 0 0 0 0 0 -3.4751 -1.1468 0.8094 H 0 0 0 0 0 0 -4.8985 -0.1461 0.6593 H 0 0 0 0 0 0 -4.6250 -0.0872 -1.8309 H 0 0 0 0 0 0 -3.1773 -1.0511 -1.7397 H 0 0 0 0 0 0 -3.3421 -3.4874 -1.2620 H 0 0 0 0 0 0 -4.1401 -3.2032 0.2721 H 0 0 0 0 0 0 -6.1138 -4.5419 -0.4439 H 0 0 0 0 0 0 -4.6462 -5.4802 -0.6456 H 0 0 0 0 0 0 -7.1567 -3.5912 -2.4253 H 0 0 0 0 0 0 -6.4009 -3.8809 -3.9815 H 0 0 0 0 0 0 -5.9446 -1.5402 -3.1818 H 0 0 0 0 0 0 -4.4739 -2.4608 -3.4179 H 0 0 0 0 0 0 -4.6866 2.5752 0.3415 N 0 3 0 0 0 0 -5.4794 1.9743 0.5105 H 0 0 0 0 0 0 -4.9691 -2.1246 -1.3789 N 0 3 0 0 0 0 -5.8348 -1.9815 -0.8740 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 47 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 49 1 0 0 0 29 47 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03873409 > 130.421 > 0.000112272 > 1 > ZINC03873409-2480 $$$$ ZINC03873414 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.2366 3.3353 -0.2678 C 0 0 0 0 0 0 1.3473 2.2288 -0.2813 C 0 0 0 0 0 0 -0.0535 2.4203 -0.2313 C 0 0 0 0 0 0 -0.5145 3.7466 -0.1792 C 0 0 0 0 0 0 0.3508 4.8255 -0.1672 C 0 0 0 0 0 0 1.7475 4.6619 -0.2044 C 0 0 0 0 0 0 -0.4360 6.0216 -0.0823 N 0 0 0 0 0 0 -1.7298 5.6048 -0.0031 C 0 0 0 0 0 0 -1.8460 4.2585 -0.0953 N 0 0 0 0 0 0 -3.0470 3.4141 0.0358 C 0 0 0 0 0 0 -3.4116 3.1721 1.5108 C 0 0 1 0 0 0 -3.5619 4.1227 2.0244 H 0 0 0 0 0 0 -4.6491 2.3526 1.6466 C 0 0 0 0 0 0 -5.9002 2.5991 2.1403 C 0 0 0 0 0 0 -6.6334 1.3889 1.9922 C 0 0 0 0 0 0 -5.7748 0.4923 1.4228 C 0 0 0 0 0 0 -4.5595 1.0662 1.2065 O 0 0 0 0 0 0 -2.3209 2.5185 2.1168 O 0 0 0 0 0 0 0.1237 7.3904 -0.0325 C 0 0 0 0 0 0 0.6085 7.8831 -1.4211 C 0 0 0 0 0 0 0.4992 10.3540 -1.0458 C 0 0 0 0 0 0 1.3414 11.6341 -0.9025 C 0 0 0 0 0 0 2.1580 11.9056 -2.1723 C 0 0 0 0 0 0 2.9990 10.6750 -2.5341 C 0 0 0 0 0 0 2.1216 9.4157 -2.6430 C 0 0 0 0 0 0 3.3034 3.1529 -0.2935 H 0 0 0 0 0 0 1.7462 1.2229 -0.3163 H 0 0 0 0 0 0 -0.7295 1.5762 -0.2159 H 0 0 0 0 0 0 2.4348 5.4936 -0.1738 H 0 0 0 0 0 0 -3.7285 6.0529 0.1404 H 0 0 0 0 0 0 -3.8783 3.8923 -0.4823 H 0 0 0 0 0 0 -2.8855 2.4607 -0.4689 H 0 0 0 0 0 0 -6.2529 3.5280 2.5653 H 0 0 0 0 0 0 -7.6595 1.1922 2.2728 H 0 0 0 0 0 0 -5.8630 -0.5443 1.1248 H 0 0 0 0 0 0 -2.6759 1.9102 2.7565 H 0 0 0 0 0 0 -0.6296 8.0593 0.3824 H 0 0 0 0 0 0 0.9529 7.3848 0.6769 H 0 0 0 0 0 0 1.2578 7.1186 -1.8520 H 0 0 0 0 0 0 -0.2389 7.9728 -2.1042 H 0 0 0 0 0 0 -0.2600 10.4979 -1.8177 H 0 0 0 0 0 0 -0.0338 10.1867 -0.1095 H 0 0 0 0 0 0 2.0112 11.5547 -0.0441 H 0 0 0 0 0 0 0.6924 12.4879 -0.6966 H 0 0 0 0 0 0 2.8034 12.7748 -2.0281 H 0 0 0 0 0 0 1.4914 12.1589 -2.9993 H 0 0 0 0 0 0 3.7818 10.5297 -1.7872 H 0 0 0 0 0 0 3.5177 10.8512 -3.4790 H 0 0 0 0 0 0 2.7634 8.5603 -2.8626 H 0 0 0 0 0 0 1.4354 9.5150 -3.4871 H 0 0 0 0 0 0 -2.7854 6.4273 0.1493 N 0 3 0 0 0 0 -2.7006 7.4147 0.3430 H 0 0 0 0 0 0 1.3528 9.1787 -1.3865 N 0 3 0 0 0 0 2.0558 9.1161 -0.6613 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 51 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 53 1 0 0 0 30 51 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC03873414 > 11_S_18_13_10_12 > 138.945 > 8.62483e-05 > 1 > 11_S_18_13_10_12 > 11_S_18_13_10_12 > ZINC03873414-2481 $$$$ ZINC03873419 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.4767 3.1742 -0.4919 C 0 0 0 0 0 0 1.5793 2.0744 -0.4932 C 0 0 0 0 0 0 0.1899 2.2664 -0.3069 C 0 0 0 0 0 0 -0.2528 3.5884 -0.1236 C 0 0 0 0 0 0 0.6227 4.6619 -0.1293 C 0 0 0 0 0 0 2.0076 4.4965 -0.3081 C 0 0 0 0 0 0 -0.1408 5.8569 0.0723 N 0 0 0 0 0 0 -1.4290 5.4479 0.2115 C 0 0 0 0 0 0 -1.5705 4.1021 0.0905 N 0 0 0 0 0 0 -2.8036 3.2830 0.0997 C 0 0 0 0 0 0 -3.6569 3.4729 1.3679 C 0 0 2 0 0 0 -3.0209 3.6059 2.2452 H 0 0 0 0 0 0 -4.5713 2.3188 1.5949 C 0 0 0 0 0 0 -4.6032 1.2963 2.5017 C 0 0 0 0 0 0 -5.7485 0.5154 2.1817 C 0 0 0 0 0 0 -6.3320 1.1198 1.1049 C 0 0 0 0 0 0 -5.6248 2.2233 0.7351 O 0 0 0 0 0 0 -4.4333 4.6404 1.1822 O 0 0 0 0 0 0 0.4175 7.2259 0.1072 C 0 0 0 0 0 0 0.6066 7.8176 -1.3127 C 0 0 0 0 0 0 0.4659 10.2565 -0.7769 C 0 0 0 0 0 0 1.2653 11.5701 -0.7141 C 0 0 0 0 0 0 1.8203 11.9481 -2.0932 C 0 0 0 0 0 0 2.6308 10.7831 -2.6751 C 0 0 0 0 0 0 1.8021 9.4868 -2.6965 C 0 0 0 0 0 0 3.5349 2.9912 -0.6303 H 0 0 0 0 0 0 1.9655 1.0726 -0.6349 H 0 0 0 0 0 0 -0.4829 1.4202 -0.3067 H 0 0 0 0 0 0 2.7005 5.3245 -0.3013 H 0 0 0 0 0 0 -3.3668 5.8185 0.6558 H 0 0 0 0 0 0 -3.3930 3.4721 -0.7986 H 0 0 0 0 0 0 -2.5118 2.2345 0.0452 H 0 0 0 0 0 0 -3.8980 1.1252 3.3029 H 0 0 0 0 0 0 -6.1065 -0.3764 2.6787 H 0 0 0 0 0 0 -7.2118 0.9051 0.5123 H 0 0 0 0 0 0 -5.3424 4.3534 1.2575 H 0 0 0 0 0 0 -0.2422 7.8475 0.7122 H 0 0 0 0 0 0 1.3727 7.1905 0.6333 H 0 0 0 0 0 0 1.1943 7.1098 -1.9009 H 0 0 0 0 0 0 -0.3579 7.8981 -1.8189 H 0 0 0 0 0 0 -0.4286 10.3995 -1.3872 H 0 0 0 0 0 0 0.1227 10.0148 0.2293 H 0 0 0 0 0 0 2.0851 11.4826 0.0015 H 0 0 0 0 0 0 0.6300 12.3771 -0.3427 H 0 0 0 0 0 0 2.4440 12.8414 -2.0179 H 0 0 0 0 0 0 1.0019 12.2076 -2.7679 H 0 0 0 0 0 0 3.5438 10.6412 -2.0937 H 0 0 0 0 0 0 2.9574 11.0338 -3.6866 H 0 0 0 0 0 0 2.4273 8.6783 -3.0804 H 0 0 0 0 0 0 0.9675 9.5928 -3.3933 H 0 0 0 0 0 0 -2.4578 6.2769 0.4378 N 0 3 0 0 0 0 -2.4035 7.2667 0.6140 H 0 0 0 0 0 0 1.2904 9.1463 -1.3371 N 0 3 0 0 0 0 2.1171 9.0833 -0.7571 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 51 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 53 1 0 0 0 30 51 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC03873419 > 11_R_18_13_10_12 > 131.078 > 5.043e-05 > 1 > 11_R_18_13_10_12 > 11_R_18_13_10_12 > ZINC03873419-2482 $$$$ ZINC03873448 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.1029 -12.7190 6.2126 C 0 0 0 0 0 0 1.9986 -11.2921 5.7125 C 0 0 0 0 0 0 2.5922 -10.2435 6.4409 C 0 0 0 0 0 0 2.4940 -8.9174 5.9784 C 0 0 0 0 0 0 1.8032 -8.6214 4.7807 C 0 0 0 0 0 0 1.2025 -9.6815 4.0575 C 0 0 0 0 0 0 1.3018 -11.0075 4.5223 C 0 0 0 0 0 0 1.7180 -7.2068 4.3295 C 0 0 0 0 0 0 2.1206 -6.2502 4.9948 O 0 0 0 0 0 0 1.0656 -6.9193 2.9742 C 0 0 0 0 0 0 1.2866 -5.5241 2.5478 N 0 0 0 0 0 0 2.2857 -5.1149 1.6139 C 0 0 0 0 0 0 3.1703 -5.8829 0.8374 C 0 0 0 0 0 0 4.0835 -5.1761 0.0199 C 0 0 0 0 0 0 4.1038 -3.7567 0.0040 C 0 0 0 0 0 0 3.2102 -3.0062 0.8047 C 0 0 0 0 0 0 2.3028 -3.7312 1.5975 C 0 0 0 0 0 0 1.3158 -3.2662 2.5269 N 0 0 0 0 0 0 0.7914 -4.3851 3.0961 C 0 0 0 0 0 0 1.0662 -1.8420 2.8399 C 0 0 0 0 0 0 0.2705 -1.1233 1.7215 C 0 0 0 0 0 0 -0.9660 0.8945 1.0240 C 0 0 0 0 0 0 -1.1746 2.4069 1.2414 C 0 0 0 0 0 0 0.0807 3.0533 1.1034 O 0 0 0 0 0 0 1.0234 2.6485 2.0826 C 0 0 0 0 0 0 1.3072 1.1425 1.8978 C 0 0 0 0 0 0 1.2744 -12.9461 6.8842 H 0 0 0 0 0 0 2.0768 -13.4285 5.3849 H 0 0 0 0 0 0 3.0355 -12.8754 6.7561 H 0 0 0 0 0 0 3.1253 -10.4537 7.3583 H 0 0 0 0 0 0 2.9594 -8.1300 6.5557 H 0 0 0 0 0 0 0.6535 -9.5142 3.1435 H 0 0 0 0 0 0 0.8396 -11.8105 3.9642 H 0 0 0 0 0 0 -0.0043 -7.1146 3.0434 H 0 0 0 0 0 0 1.4724 -7.6025 2.2295 H 0 0 0 0 0 0 3.1714 -6.9639 0.8541 H 0 0 0 0 0 0 4.7848 -5.7252 -0.5960 H 0 0 0 0 0 0 4.8235 -3.2469 -0.6241 H 0 0 0 0 0 0 3.2483 -1.9271 0.8002 H 0 0 0 0 0 0 -0.3724 -5.2288 4.5579 H 0 0 0 0 0 0 2.0380 -1.3713 2.9901 H 0 0 0 0 0 0 0.5409 -1.7699 3.7920 H 0 0 0 0 0 0 -0.7026 -1.6113 1.6336 H 0 0 0 0 0 0 0.7601 -1.2611 0.7552 H 0 0 0 0 0 0 -1.9196 0.3785 1.1515 H 0 0 0 0 0 0 -0.6545 0.7245 -0.0092 H 0 0 0 0 0 0 -1.8638 2.8060 0.4957 H 0 0 0 0 0 0 -1.6087 2.6163 2.2208 H 0 0 0 0 0 0 0.6508 2.8665 3.0851 H 0 0 0 0 0 0 1.9399 3.2258 1.9519 H 0 0 0 0 0 0 2.0126 0.8247 2.6659 H 0 0 0 0 0 0 1.7993 0.9905 0.9346 H 0 0 0 0 0 0 -0.1137 -4.3647 4.0932 N 0 3 0 0 0 0 -0.3984 -3.5195 4.5648 H 0 0 0 0 0 0 0.0537 0.3368 1.9566 N 0 3 0 0 0 0 -0.3317 0.4561 2.8852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 53 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 55 1 0 0 0 40 53 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03873448 > 138.163 > 0.000110301 > 1 > ZINC03873448-2483 $$$$ ZINC03873454 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.1640 -11.3150 5.6541 C 0 0 0 0 0 0 2.7494 -10.2655 6.3849 C 0 0 0 0 0 0 2.6281 -8.9377 5.9317 C 0 0 0 0 0 0 1.9231 -8.6446 4.7410 C 0 0 0 0 0 0 1.3328 -9.7091 4.0149 C 0 0 0 0 0 0 1.4556 -11.0365 4.4711 C 0 0 0 0 0 0 1.8134 -7.2280 4.2998 C 0 0 0 0 0 0 2.2072 -6.2704 4.9686 O 0 0 0 0 0 0 1.1459 -6.9405 2.9517 C 0 0 0 0 0 0 1.3453 -5.5400 2.5318 N 0 0 0 0 0 0 2.3304 -5.1126 1.5911 C 0 0 0 0 0 0 3.2181 -5.8646 0.8026 C 0 0 0 0 0 0 4.1142 -5.1413 -0.0195 C 0 0 0 0 0 0 4.1153 -3.7216 -0.0281 C 0 0 0 0 0 0 3.2190 -2.9874 0.7845 C 0 0 0 0 0 0 2.3286 -3.7287 1.5818 C 0 0 0 0 0 0 1.3437 -3.2817 2.5221 N 0 0 0 0 0 0 0.8395 -4.4105 3.0901 C 0 0 0 0 0 0 1.0776 -1.8625 2.8443 C 0 0 0 0 0 0 0.2628 -1.1490 1.7363 C 0 0 0 0 0 0 -1.0060 0.8555 1.0591 C 0 0 0 0 0 0 -1.2324 2.3641 1.2852 C 0 0 0 0 0 0 0.0131 3.0274 1.1392 O 0 0 0 0 0 0 0.9696 2.6307 2.1081 C 0 0 0 0 0 0 1.2713 1.1293 1.9140 C 0 0 0 0 0 0 2.2577 -12.3344 6.0031 H 0 0 0 0 0 0 3.2925 -10.4817 7.2949 H 0 0 0 0 0 0 3.0868 -8.1469 6.5102 H 0 0 0 0 0 0 0.7749 -9.5440 3.1057 H 0 0 0 0 0 0 1.0056 -11.8485 3.9162 H 0 0 0 0 0 0 0.0793 -7.1500 3.0284 H 0 0 0 0 0 0 1.5551 -7.6138 2.1993 H 0 0 0 0 0 0 3.2338 -6.9455 0.8134 H 0 0 0 0 0 0 4.8172 -5.6777 -0.6446 H 0 0 0 0 0 0 4.8223 -3.1990 -0.6600 H 0 0 0 0 0 0 3.2425 -1.9079 0.7852 H 0 0 0 0 0 0 -0.3005 -5.2767 4.5577 H 0 0 0 0 0 0 2.0442 -1.3795 2.9886 H 0 0 0 0 0 0 0.5596 -1.8021 3.8012 H 0 0 0 0 0 0 -0.7046 -1.6493 1.6546 H 0 0 0 0 0 0 0.7456 -1.2760 0.7651 H 0 0 0 0 0 0 -1.9517 0.3266 1.1926 H 0 0 0 0 0 0 -0.7016 0.6942 0.0225 H 0 0 0 0 0 0 -1.9333 2.7575 0.5475 H 0 0 0 0 0 0 -1.6605 2.5634 2.2694 H 0 0 0 0 0 0 0.6031 2.8393 3.1149 H 0 0 0 0 0 0 1.8773 3.2205 1.9721 H 0 0 0 0 0 0 1.9876 0.8173 2.6744 H 0 0 0 0 0 0 1.7569 0.9881 0.9459 H 0 0 0 0 0 0 -0.0573 -4.4072 4.0949 N 0 3 0 0 0 0 -0.3500 -3.5680 4.5724 H 0 0 0 0 0 0 0.0291 0.3070 1.9801 N 0 3 0 0 0 0 -0.3496 0.4171 2.9127 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 50 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 52 1 0 0 0 37 50 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03873454 > 140.902 > 7.83893e-05 > 1 > ZINC03873454-2484 $$$$ ZINC03873515 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 1.0083 3.5765 0.0259 C 0 0 0 0 0 0 1.3744 2.0941 0.1401 C 0 0 0 0 0 0 0.1926 1.3144 0.0703 O 0 0 0 0 0 0 0.2803 -0.0254 0.1503 C 0 0 0 0 0 0 1.3416 -0.6357 0.2837 O 0 0 0 0 0 0 -1.0468 -0.7059 0.0608 C 0 0 0 0 0 0 -2.2534 0.0224 -0.0890 C 0 0 0 0 0 0 -3.4920 -0.6457 -0.1705 C 0 0 0 0 0 0 -3.5255 -2.0478 -0.1056 C 0 0 0 0 0 0 -2.3123 -2.8194 0.0519 C 0 0 0 0 0 0 -1.0909 -2.1185 0.1306 C 0 0 0 0 0 0 -2.7396 -4.1833 0.0938 C 0 0 0 0 0 0 -4.1245 -4.2185 -0.0367 C 0 0 0 0 0 0 -4.5854 -2.9665 -0.1551 N 0 0 0 0 0 0 -6.0198 -2.7346 -0.2337 C 0 0 0 0 0 0 -6.8132 -3.9682 -0.6927 C 0 0 0 0 0 0 -4.9782 -5.4776 -0.0798 C 0 0 1 0 0 0 -4.8377 -5.8724 -1.0885 H 0 0 0 0 0 0 -4.4442 -6.5367 0.9208 C 0 0 0 0 0 0 -2.9353 -6.4222 1.2449 C 0 0 0 0 0 0 -2.1397 -5.5525 0.2526 C 0 0 0 0 0 0 -7.3149 -6.3346 -0.1518 C 0 0 0 0 0 0 -8.6980 -6.0911 0.4207 C 0 0 0 0 0 0 -8.9088 -6.1771 1.8147 C 0 0 0 0 0 0 -10.1875 -5.9324 2.3510 C 0 0 0 0 0 0 -11.2591 -5.6055 1.4989 C 0 0 0 0 0 0 -11.0552 -5.5287 0.1084 C 0 0 0 0 0 0 -9.7782 -5.7731 -0.4319 C 0 0 0 0 0 0 0.5083 3.7856 -0.9201 H 0 0 0 0 0 0 0.3425 3.8799 0.8341 H 0 0 0 0 0 0 1.9007 4.2004 0.0767 H 0 0 0 0 0 0 1.8881 1.9050 1.0840 H 0 0 0 0 0 0 2.0535 1.8110 -0.6657 H 0 0 0 0 0 0 -2.2365 1.1031 -0.1422 H 0 0 0 0 0 0 -4.4011 -0.0749 -0.2835 H 0 0 0 0 0 0 -0.1714 -2.6752 0.2488 H 0 0 0 0 0 0 -6.1977 -1.9006 -0.9153 H 0 0 0 0 0 0 -6.3578 -2.4049 0.7503 H 0 0 0 0 0 0 -6.6402 -4.1501 -1.7553 H 0 0 0 0 0 0 -7.8761 -3.7505 -0.5827 H 0 0 0 0 0 0 -4.6538 -7.5386 0.5433 H 0 0 0 0 0 0 -4.9775 -6.4584 1.8695 H 0 0 0 0 0 0 -2.4869 -7.4146 1.3173 H 0 0 0 0 0 0 -2.8238 -5.9801 2.2369 H 0 0 0 0 0 0 -2.0782 -6.0506 -0.7164 H 0 0 0 0 0 0 -1.1087 -5.4637 0.6000 H 0 0 0 0 0 0 -7.3740 -6.5535 -1.2198 H 0 0 0 0 0 0 -6.9301 -7.2371 0.3235 H 0 0 0 0 0 0 -8.1054 -6.4399 2.4887 H 0 0 0 0 0 0 -10.3547 -6.0024 3.4175 H 0 0 0 0 0 0 -12.2422 -5.4236 1.9118 H 0 0 0 0 0 0 -11.8855 -5.2886 -0.5422 H 0 0 0 0 0 0 -9.6470 -5.7171 -1.5038 H 0 0 0 0 0 0 -6.4239 -5.1699 0.0922 N 0 3 2 0 0 0 -6.5401 -4.9156 1.0624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 54 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03873515 > 17_R_54_13_19_18 > 54_R_17_16_22_55 > 49.4342 > 6.1312e-05 > 1 > 17_R_54_13_19_18 > 54_R_17_16_22_55 > 17_R_54_13_19_18 > 54_R_17_16_22_55 > ZINC03873515-2485 $$$$ ZINC03873554 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.2926 2.1106 3.2436 C 0 0 0 0 0 0 -4.1880 1.3368 2.5069 C 0 0 0 0 0 0 -3.3904 2.2031 1.5322 C 0 0 0 0 0 0 -3.6137 3.4010 1.3765 O 0 0 0 0 0 0 -2.4647 1.4998 0.8636 O 0 0 0 0 0 0 -1.5715 2.1574 -0.0308 C 0 0 1 0 0 0 -1.7054 3.2361 0.0467 H 0 0 0 0 0 0 -0.1144 1.8685 0.3210 C 0 0 0 0 0 0 0.2068 0.6804 1.0155 C 0 0 0 0 0 0 1.5518 0.3932 1.2890 C 0 0 0 0 0 0 2.5541 1.1734 0.8652 N 0 0 0 0 0 0 2.2831 2.3150 0.2080 C 0 0 0 0 0 0 0.9491 2.7127 -0.0965 C 0 0 0 0 0 0 0.7264 3.9265 -0.7974 C 0 0 0 0 0 0 1.8112 4.7246 -1.2035 C 0 0 0 0 0 0 3.1262 4.3256 -0.9144 C 0 0 0 0 0 0 3.3491 3.1270 -0.2149 C 0 0 0 0 0 0 -1.8649 1.7370 -1.5012 C 0 0 2 0 0 0 -1.2044 2.3700 -2.0958 H 0 0 0 0 0 0 -3.2999 2.0248 -2.0301 C 0 0 0 0 0 0 -3.7839 0.8250 -2.8776 C 0 0 2 0 0 0 -4.7643 1.0271 -3.3143 H 0 0 0 0 0 0 -3.8580 -0.3855 -1.9215 C 0 0 0 0 0 0 -2.4501 -0.6799 -1.3401 C 0 0 0 0 0 0 -1.3569 0.2017 -3.3205 C 0 0 0 0 0 0 -2.7413 0.4869 -3.9780 C 0 0 2 0 0 0 -3.0712 -0.4271 -4.4771 H 0 0 0 0 0 0 -2.6586 1.5601 -5.0503 C 0 0 0 0 0 0 -2.9683 1.3682 -6.3418 C 0 0 0 0 0 0 -5.8343 1.4581 3.9287 H 0 0 0 0 0 0 -4.8790 2.9324 3.8301 H 0 0 0 0 0 0 -6.0178 2.5324 2.5463 H 0 0 0 0 0 0 -4.6288 0.5055 1.9570 H 0 0 0 0 0 0 -3.4975 0.9078 3.2334 H 0 0 0 0 0 0 -0.5504 0.0063 1.3931 H 0 0 0 0 0 0 1.8315 -0.4949 1.8384 H 0 0 0 0 0 0 -0.2587 4.2984 -1.0306 H 0 0 0 0 0 0 1.6411 5.6567 -1.7287 H 0 0 0 0 0 0 3.9630 4.9403 -1.2188 H 0 0 0 0 0 0 4.3592 2.8214 0.0171 H 0 0 0 0 0 0 -4.0046 2.1985 -1.2165 H 0 0 0 0 0 0 -3.3128 2.9464 -2.6143 H 0 0 0 0 0 0 -4.5668 -0.1880 -1.1151 H 0 0 0 0 0 0 -4.2422 -1.2624 -2.4463 H 0 0 0 0 0 0 -2.1277 -1.6782 -1.6426 H 0 0 0 0 0 0 -2.4793 -0.7084 -0.2518 H 0 0 0 0 0 0 -0.5881 0.8783 -3.6997 H 0 0 0 0 0 0 -1.0168 -0.8016 -3.5841 H 0 0 0 0 0 0 -2.3275 2.5422 -4.7424 H 0 0 0 0 0 0 -3.3075 0.4112 -6.7133 H 0 0 0 0 0 0 -2.8894 2.1746 -7.0585 H 0 0 0 0 0 0 -1.4661 0.3285 -1.8378 N 0 3 1 0 0 0 -0.5591 0.1389 -1.4262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 52 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03873554 > 6_S_5_18_8_7 > 18_S_52_6_20_19 > 21_S_26_20_23_22 > 26_R_25_21_28_27 > 52_S_18_25_24_53 > 36.6343 > 7.23308e-05 > 1 > 6_S_5_18_8_7 > 18_S_52_6_20_19 > 21_S_26_20_23_22 > 26_R_25_21_28_27 > 52_S_18_25_24_53 > 6_S_5_18_8_7 > 18_S_52_6_20_19 > 21_S_26_20_23_22 > 26_R_25_21_28_27 > 52_S_18_25_24_53 > ZINC03873554-2486 $$$$ ZINC03873604 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.2382 -1.9553 -2.9183 C 0 0 0 0 0 0 -3.0217 -0.4651 -2.7106 C 0 0 0 0 0 0 -3.3995 0.3636 -3.5322 O 0 0 0 0 0 0 -2.3867 -0.1858 -1.5619 O 0 0 0 0 0 0 -2.1219 1.1706 -1.2220 C 0 0 1 0 0 0 -2.0414 1.7513 -2.1418 H 0 0 0 0 0 0 -3.2263 1.7813 -0.3595 C 0 0 0 0 0 0 -4.0386 0.9365 0.4298 C 0 0 0 0 0 0 -5.0227 1.5094 1.2489 C 0 0 0 0 0 0 -5.1837 2.8347 1.3608 N 0 0 0 0 0 0 -4.4282 3.6657 0.6222 C 0 0 0 0 0 0 -3.4201 3.1840 -0.2581 C 0 0 0 0 0 0 -2.6470 4.1110 -0.9996 C 0 0 0 0 0 0 -2.8460 5.4966 -0.8701 C 0 0 0 0 0 0 -3.8434 5.9679 0.0128 C 0 0 0 0 0 0 -4.6183 5.0517 0.7455 C 0 0 0 0 0 0 -2.0313 6.3040 -1.6276 O 0 0 0 0 0 0 -2.2709 7.7053 -1.6099 C 0 0 0 0 0 0 -0.7480 1.2622 -0.5009 C 0 0 2 0 0 0 -0.5557 2.3329 -0.4130 H 0 0 0 0 0 0 0.4625 0.6720 -1.2824 C 0 0 0 0 0 0 1.4235 -0.0123 -0.2834 C 0 0 2 0 0 0 2.3375 -0.3321 -0.7887 H 0 0 0 0 0 0 0.6608 -1.2231 0.3029 C 0 0 0 0 0 0 -0.6541 -0.7425 0.9717 C 0 0 0 0 0 0 0.4261 1.3153 1.6398 C 0 0 0 0 0 0 1.7329 1.0030 0.8501 C 0 0 1 0 0 0 2.0710 1.9277 0.3767 H 0 0 0 0 0 0 2.8608 0.5480 1.7599 C 0 0 0 0 0 0 4.0261 1.1969 1.9074 C 0 0 0 0 0 0 -3.9052 -2.3548 -2.1548 H 0 0 0 0 0 0 -3.6897 -2.1360 -3.8945 H 0 0 0 0 0 0 -2.2905 -2.4915 -2.8753 H 0 0 0 0 0 0 -3.9696 -0.1420 0.3840 H 0 0 0 0 0 0 -5.6794 0.8919 1.8459 H 0 0 0 0 0 0 -1.8887 3.8090 -1.7035 H 0 0 0 0 0 0 -4.0349 7.0229 0.1441 H 0 0 0 0 0 0 -5.3840 5.4136 1.4158 H 0 0 0 0 0 0 -2.1060 8.1261 -0.6172 H 0 0 0 0 0 0 -1.5798 8.1978 -2.2941 H 0 0 0 0 0 0 -3.2837 7.9423 -1.9394 H 0 0 0 0 0 0 0.9768 1.4622 -1.8331 H 0 0 0 0 0 0 0.1440 -0.0492 -2.0372 H 0 0 0 0 0 0 1.2824 -1.7570 1.0234 H 0 0 0 0 0 0 0.4383 -1.9462 -0.4840 H 0 0 0 0 0 0 -0.6789 -1.0681 2.0134 H 0 0 0 0 0 0 -1.5183 -1.2141 0.5062 H 0 0 0 0 0 0 0.3110 2.3937 1.7660 H 0 0 0 0 0 0 0.4647 0.9023 2.6501 H 0 0 0 0 0 0 2.7054 -0.3628 2.3216 H 0 0 0 0 0 0 4.2446 2.1109 1.3727 H 0 0 0 0 0 0 4.7922 0.8199 2.5715 H 0 0 0 0 0 0 -0.7458 0.7476 0.9106 N 0 3 1 0 0 0 -1.5972 1.0469 1.3724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 53 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03873604 > 5_S_4_19_7_6 > 19_S_53_5_21_20 > 22_S_27_21_24_23 > 27_S_26_22_29_28 > 53_S_19_26_25_54 > 25.5126 > 0.000121553 > 1 > 5_S_4_19_7_6 > 19_S_53_5_21_20 > 22_S_27_21_24_23 > 27_S_26_22_29_28 > 53_S_19_26_25_54 > 5_S_4_19_7_6 > 19_S_53_5_21_20 > 22_S_27_21_24_23 > 27_S_26_22_29_28 > 53_S_19_26_25_54 > ZINC03873604-2487 $$$$ ZINC03873618 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.3753 -3.4442 0.6310 C 0 0 0 0 0 0 -0.6488 -2.1482 0.4530 C 0 0 0 0 0 0 -1.1078 -0.8641 0.4863 C 0 0 0 0 0 0 -0.0099 0.0128 0.2479 C 0 0 0 0 0 0 1.1112 -0.7675 0.0804 C 0 0 0 0 0 0 0.7134 -2.0965 0.2012 N 0 0 0 0 0 0 1.5512 -3.2264 0.0852 C 0 0 0 0 0 0 2.0490 -3.8563 1.2412 C 0 0 0 0 0 0 2.8863 -4.9826 1.1207 C 0 0 0 0 0 0 3.2371 -5.4950 -0.1494 C 0 0 0 0 0 0 2.7276 -4.8501 -1.2998 C 0 0 0 0 0 0 1.8904 -3.7230 -1.1872 C 0 0 0 0 0 0 4.1139 -6.6752 -0.2715 C 0 0 0 0 0 0 3.8367 -7.6890 -1.2170 C 0 0 0 0 0 0 4.6719 -8.8172 -1.3353 C 0 0 0 0 0 0 5.8012 -8.9469 -0.5066 C 0 0 0 0 0 0 6.0912 -7.9466 0.4391 C 0 0 0 0 0 0 5.2522 -6.8209 0.5540 C 0 0 0 0 0 0 2.5454 -0.4000 -0.1894 C 0 0 0 0 0 0 -0.0037 1.4923 0.1762 C 0 0 0 0 0 0 0.9963 2.1760 -0.0623 O 0 0 0 0 0 0 -1.3385 2.2015 0.4140 C 0 0 0 0 0 0 -1.2658 4.4070 1.5684 C 0 0 0 0 0 0 -0.8790 5.8868 1.3858 C 0 0 0 0 0 0 -1.6416 6.4291 0.3152 O 0 0 0 0 0 0 -1.3820 5.7968 -0.9316 C 0 0 0 0 0 0 -1.7855 4.3138 -0.8277 C 0 0 0 0 0 0 -1.2386 -4.0914 -0.2362 H 0 0 0 0 0 0 -1.0119 -3.9781 1.5095 H 0 0 0 0 0 0 -2.4454 -3.2814 0.7589 H 0 0 0 0 0 0 -2.1399 -0.5966 0.6615 H 0 0 0 0 0 0 1.7873 -3.4777 2.2182 H 0 0 0 0 0 0 3.2544 -5.4639 2.0152 H 0 0 0 0 0 0 2.9881 -5.2173 -2.2819 H 0 0 0 0 0 0 1.5098 -3.2398 -2.0749 H 0 0 0 0 0 0 2.9687 -7.6108 -1.8550 H 0 0 0 0 0 0 4.4443 -9.5848 -2.0609 H 0 0 0 0 0 0 6.4432 -9.8117 -0.5958 H 0 0 0 0 0 0 6.9588 -8.0417 1.0760 H 0 0 0 0 0 0 5.4951 -6.0585 1.2796 H 0 0 0 0 0 0 2.8865 0.3723 0.4998 H 0 0 0 0 0 0 3.2274 -1.2424 -0.0761 H 0 0 0 0 0 0 2.6611 -0.0187 -1.2040 H 0 0 0 0 0 0 -2.0628 1.8639 -0.3284 H 0 0 0 0 0 0 -1.7196 1.9362 1.4009 H 0 0 0 0 0 0 -2.3075 4.3363 1.8880 H 0 0 0 0 0 0 -0.6586 3.9636 2.3600 H 0 0 0 0 0 0 0.1886 5.9968 1.1866 H 0 0 0 0 0 0 -1.0927 6.4490 2.2958 H 0 0 0 0 0 0 -0.3296 5.9043 -1.2010 H 0 0 0 0 0 0 -1.9623 6.2934 -1.7103 H 0 0 0 0 0 0 -1.5529 3.8034 -1.7643 H 0 0 0 0 0 0 -2.8648 4.2360 -0.6816 H 0 0 0 0 0 0 -1.0759 3.6586 0.3001 N 0 3 0 0 0 0 -0.0783 3.6666 0.0842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03873618 > 54.1012 > 4.79963e-05 > 1 > ZINC03873618-2488 $$$$ ZINC03873654 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.5610 -2.1641 1.5357 C 0 0 0 0 0 0 -4.1516 -2.4541 2.0668 C 0 0 0 0 0 0 -3.4377 -1.2430 2.2846 O 0 0 0 0 0 0 -2.6835 -0.7007 1.3193 C 0 0 0 0 0 0 -2.5676 -1.1801 0.1909 O 0 0 0 0 0 0 -2.0341 0.5342 1.7315 C 0 0 0 0 0 0 -2.2306 1.3369 2.9153 C 0 0 0 0 0 0 -3.0307 1.3032 4.0826 C 0 0 0 0 0 0 -2.9485 2.3213 5.0540 C 0 0 0 0 0 0 -2.0641 3.4072 4.8857 C 0 0 0 0 0 0 -1.2577 3.4740 3.7338 C 0 0 0 0 0 0 -1.3566 2.4468 2.7828 C 0 0 0 0 0 0 -0.6617 2.3479 1.5955 O 0 0 0 0 0 0 -1.0546 1.1790 1.0034 C 0 0 0 0 0 0 -0.3795 0.8776 -0.2991 C 0 0 0 0 0 0 -2.3127 1.3430 -1.7873 C 0 0 0 0 0 0 -2.8627 2.3183 -2.8397 C 0 0 0 0 0 0 -1.9484 2.4619 -3.9733 N 0 0 0 0 0 0 -0.5627 2.7707 -3.6223 C 0 0 0 0 0 0 -0.0200 1.7987 -2.5605 C 0 0 0 0 0 0 -2.3827 2.4522 -5.2587 C 0 0 0 0 0 0 -1.8516 3.3581 -6.2067 C 0 0 0 0 0 0 -2.3007 3.3468 -7.5415 C 0 0 0 0 0 0 -3.2851 2.4276 -7.9472 C 0 0 0 0 0 0 -3.8196 1.5201 -7.0147 C 0 0 0 0 0 0 -3.3719 1.5327 -5.6794 C 0 0 0 0 0 0 -3.7407 2.2375 6.1566 O 0 0 0 0 0 0 -5.5274 -1.6631 0.5683 H 0 0 0 0 0 0 -6.1227 -3.0900 1.4095 H 0 0 0 0 0 0 -6.1181 -1.5306 2.2266 H 0 0 0 0 0 0 -3.6110 -3.1177 1.3899 H 0 0 0 0 0 0 -4.2248 -2.9788 3.0197 H 0 0 0 0 0 0 -3.7176 0.4850 4.2424 H 0 0 0 0 0 0 -1.9983 4.1893 5.6301 H 0 0 0 0 0 0 -0.5746 4.2971 3.5890 H 0 0 0 0 0 0 -0.4326 -0.1802 -0.5577 H 0 0 0 0 0 0 0.6845 1.0904 -0.1811 H 0 0 0 0 0 0 -2.3219 0.3263 -2.1855 H 0 0 0 0 0 0 -2.9803 1.3486 -0.9251 H 0 0 0 0 0 0 -3.0083 3.3044 -2.3950 H 0 0 0 0 0 0 -3.8561 1.9976 -3.1565 H 0 0 0 0 0 0 -0.5098 3.8012 -3.2662 H 0 0 0 0 0 0 0.0787 2.7158 -4.5044 H 0 0 0 0 0 0 0.9741 2.1256 -2.2505 H 0 0 0 0 0 0 0.0975 0.8062 -3.0006 H 0 0 0 0 0 0 -1.1078 4.0877 -5.9243 H 0 0 0 0 0 0 -1.8928 4.0479 -8.2557 H 0 0 0 0 0 0 -3.6301 2.4191 -8.9721 H 0 0 0 0 0 0 -4.5731 0.8109 -7.3265 H 0 0 0 0 0 0 -3.7902 0.8106 -4.9953 H 0 0 0 0 0 0 -3.6257 2.9278 6.7935 H 0 0 0 0 0 0 -0.9290 1.7149 -1.3899 N 0 3 0 0 0 0 -0.9892 2.6490 -1.0105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03873654 > 4.68477 > 6.69136e-05 > 1 > ZINC03873654-2489 $$$$ ZINC03873657 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.7021 3.8207 -1.4345 C 0 0 0 0 0 0 3.8598 2.6611 -0.8914 C 0 0 0 0 0 0 2.5357 2.7506 -1.3982 O 0 0 0 0 0 0 1.5409 3.3010 -0.6910 C 0 0 0 0 0 0 1.6752 3.7036 0.4668 O 0 0 0 0 0 0 0.2770 3.3750 -1.4116 C 0 0 0 0 0 0 0.1738 3.4959 -2.7882 C 0 0 0 0 0 0 -1.1238 3.6290 -3.1910 O 0 0 0 0 0 0 -1.9020 3.5804 -2.0629 C 0 0 0 0 0 0 -1.0858 3.3938 -0.9145 C 0 0 0 0 0 0 -1.7730 3.2868 0.3354 C 0 0 0 0 0 0 -3.1846 3.4330 0.3925 C 0 0 0 0 0 0 -3.9434 3.6423 -0.7755 C 0 0 0 0 0 0 -3.2965 3.7041 -2.0186 C 0 0 0 0 0 0 -3.8267 3.3819 1.5942 O 0 0 0 0 0 0 -1.0159 2.9569 1.6201 C 0 0 0 0 0 0 -1.3198 5.2607 2.5298 C 0 0 0 0 0 0 0.3784 3.7576 3.4800 C 0 0 0 0 0 0 1.1843 3.5354 -3.8933 C 0 0 0 0 0 0 1.5983 1.8378 -4.3790 S 0 0 0 0 0 0 2.9854 1.9619 -5.4578 C 0 0 0 0 0 0 3.4008 0.8524 -6.2092 C 0 0 0 0 0 0 4.5162 0.9994 -7.0507 C 0 0 0 0 0 0 5.1630 2.2465 -7.0953 C 0 0 0 0 0 0 4.6672 3.2930 -6.2986 C 0 0 0 0 0 0 3.5989 3.1603 -5.4866 N 0 0 0 0 0 0 4.7153 3.8148 -2.5255 H 0 0 0 0 0 0 4.3115 4.7844 -1.1077 H 0 0 0 0 0 0 5.7338 3.7448 -1.0905 H 0 0 0 0 0 0 3.8796 2.6433 0.1992 H 0 0 0 0 0 0 4.2865 1.7150 -1.2254 H 0 0 0 0 0 0 -5.0197 3.7488 -0.7380 H 0 0 0 0 0 0 -3.8534 3.8494 -2.9333 H 0 0 0 0 0 0 -4.7740 3.3565 1.5250 H 0 0 0 0 0 0 -0.2547 2.2120 1.3852 H 0 0 0 0 0 0 -1.6754 2.4588 2.3324 H 0 0 0 0 0 0 -0.8022 6.0960 3.0033 H 0 0 0 0 0 0 -2.1343 4.9513 3.1869 H 0 0 0 0 0 0 -1.7578 5.6414 1.6063 H 0 0 0 0 0 0 -0.2799 3.3767 4.2627 H 0 0 0 0 0 0 1.1140 2.9854 3.2484 H 0 0 0 0 0 0 0.9229 4.6141 3.8803 H 0 0 0 0 0 0 0.7964 4.0660 -4.7634 H 0 0 0 0 0 0 2.0790 4.0694 -3.5743 H 0 0 0 0 0 0 2.8729 -0.0876 -6.1444 H 0 0 0 0 0 0 4.8685 0.1724 -7.6500 H 0 0 0 0 0 0 6.0233 2.4012 -7.7308 H 0 0 0 0 0 0 5.1427 4.2627 -6.3108 H 0 0 0 0 0 0 -0.3873 4.1363 2.2699 N 0 3 0 0 0 0 0.3088 4.4539 1.6007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 49 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 49 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03873657 > -60.3013 > 6.42976e-05 > 1 > ZINC03873657-2490 $$$$ ZINC03873704 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.2380 -2.9176 0.9367 C 0 0 0 0 0 0 1.1226 -2.0390 0.8944 O 0 0 0 0 0 0 1.3163 -0.7605 0.4226 C 0 0 0 0 0 0 0.1870 0.0774 0.3750 C 0 0 0 0 0 0 0.2874 1.4006 -0.0937 C 0 0 0 0 0 0 1.5289 1.9180 -0.5253 C 0 0 0 0 0 0 2.6643 1.0781 -0.4760 C 0 0 0 0 0 0 2.5623 -0.2470 -0.0094 C 0 0 0 0 0 0 1.6284 3.1946 -0.9729 N 0 0 0 0 0 0 0.6194 3.8019 -1.8416 C 0 0 0 0 0 0 0.2417 5.2128 -1.3630 C 0 0 0 0 0 0 2.4554 5.4348 -0.2918 C 0 0 0 0 0 0 2.8217 4.0123 -0.7524 C 0 0 0 0 0 0 1.1697 7.4776 -0.8948 C 0 0 0 0 0 0 0.8395 8.2237 -2.1995 C 0 0 1 0 0 0 -0.1599 7.9557 -2.5482 H 0 0 0 0 0 0 0.9353 9.7505 -2.0686 C 0 0 0 0 0 0 0.3989 10.2886 -3.2665 O 0 0 0 0 0 0 0.3574 11.6582 -3.4091 C 0 0 0 0 0 0 0.8301 12.5781 -2.4385 C 0 0 0 0 0 0 0.7460 13.9650 -2.6738 C 0 0 0 0 0 0 0.1925 14.4477 -3.8730 C 0 0 0 0 0 0 -0.2784 13.5428 -4.8403 C 0 0 0 0 0 0 -0.1951 12.1563 -4.6071 C 0 0 0 0 0 0 0.1137 15.7793 -4.0943 F 0 0 0 0 0 0 1.7978 7.7926 -3.1496 O 0 0 0 0 0 0 2.6547 -3.0819 -0.0580 H 0 0 0 0 0 0 3.0186 -2.5400 1.5985 H 0 0 0 0 0 0 1.9190 -3.8855 1.3234 H 0 0 0 0 0 0 -0.7679 -0.3046 0.7060 H 0 0 0 0 0 0 -0.6040 2.0082 -0.0949 H 0 0 0 0 0 0 3.6287 1.4266 -0.8131 H 0 0 0 0 0 0 3.4556 -0.8524 0.0037 H 0 0 0 0 0 0 1.0261 3.8484 -2.8536 H 0 0 0 0 0 0 -0.2756 3.1832 -1.9197 H 0 0 0 0 0 0 -0.2939 5.1474 -0.4140 H 0 0 0 0 0 0 -0.4428 5.6625 -2.0831 H 0 0 0 0 0 0 2.0543 5.3994 0.7229 H 0 0 0 0 0 0 3.3615 6.0420 -0.2540 H 0 0 0 0 0 0 3.4684 3.5583 0.0011 H 0 0 0 0 0 0 3.4014 4.0460 -1.6769 H 0 0 0 0 0 0 0.3708 7.5797 -0.1579 H 0 0 0 0 0 0 2.0567 7.9373 -0.4545 H 0 0 0 0 0 0 0.3396 10.0884 -1.2185 H 0 0 0 0 0 0 1.9681 10.0686 -1.9127 H 0 0 0 0 0 0 1.2626 12.2550 -1.5048 H 0 0 0 0 0 0 1.1056 14.6675 -1.9362 H 0 0 0 0 0 0 -0.7031 13.9176 -5.7601 H 0 0 0 0 0 0 -0.5611 11.4714 -5.3579 H 0 0 0 0 0 0 1.7381 8.3828 -3.8985 H 0 0 0 0 0 0 1.4543 6.0536 -1.1964 N 0 3 0 0 0 0 1.8897 6.1188 -2.1135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03873704 > 15_S_26_17_14_16 > 36.8532 > 5.75619e-05 > 1 > 15_S_26_17_14_16 > 15_S_26_17_14_16 > ZINC03873704-2491 $$$$ ZINC03873705 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.6486 4.0621 11.6826 C 0 0 0 0 0 0 -3.8742 4.7198 10.6897 O 0 0 0 0 0 0 -3.5680 4.0308 9.5382 C 0 0 0 0 0 0 -2.8184 4.7184 8.5662 C 0 0 0 0 0 0 -2.4586 4.0960 7.3563 C 0 0 0 0 0 0 -2.8416 2.7622 7.0925 C 0 0 0 0 0 0 -3.5928 2.0697 8.0689 C 0 0 0 0 0 0 -3.9549 2.6944 9.2783 C 0 0 0 0 0 0 -2.4916 2.1590 5.9291 N 0 0 0 0 0 0 -2.1824 0.7313 5.8474 C 0 0 0 0 0 0 -0.9122 0.4774 5.0164 C 0 0 0 0 0 0 -1.2684 2.6063 3.8170 C 0 0 0 0 0 0 -2.5434 2.8511 4.6406 C 0 0 0 0 0 0 0.1331 0.8305 2.7819 C 0 0 0 0 0 0 -0.1314 -0.5238 2.1008 C 0 0 2 0 0 0 0.0286 -1.3418 2.8061 H 0 0 0 0 0 0 0.7332 -0.7571 0.8536 C 0 0 0 0 0 0 0.5345 -2.1102 0.4771 O 0 0 0 0 0 0 1.2094 -2.5903 -0.6238 C 0 0 0 0 0 0 2.0878 -1.8159 -1.4239 C 0 0 0 0 0 0 2.7347 -2.3952 -2.5338 C 0 0 0 0 0 0 2.5143 -3.7460 -2.8566 C 0 0 0 0 0 0 1.6451 -4.5207 -2.0687 C 0 0 0 0 0 0 0.9975 -3.9435 -0.9591 C 0 0 0 0 0 0 3.1374 -4.2977 -3.9223 F 0 0 0 0 0 0 -1.4922 -0.5045 1.7074 O 0 0 0 0 0 0 -4.8104 4.7405 12.5203 H 0 0 0 0 0 0 -5.6281 3.7739 11.2988 H 0 0 0 0 0 0 -4.1365 3.1796 12.0683 H 0 0 0 0 0 0 -2.5155 5.7378 8.7571 H 0 0 0 0 0 0 -1.8694 4.6599 6.6503 H 0 0 0 0 0 0 -3.9222 1.0556 7.9008 H 0 0 0 0 0 0 -4.5344 2.1276 9.9907 H 0 0 0 0 0 0 -3.0367 0.2093 5.4122 H 0 0 0 0 0 0 -2.0369 0.3092 6.8437 H 0 0 0 0 0 0 -0.7757 -0.5974 4.8924 H 0 0 0 0 0 0 -0.0414 0.8453 5.5626 H 0 0 0 0 0 0 -0.4206 3.1054 4.2901 H 0 0 0 0 0 0 -1.3911 3.0531 2.8289 H 0 0 0 0 0 0 -3.4149 2.4852 4.0944 H 0 0 0 0 0 0 -2.7089 3.9226 4.7605 H 0 0 0 0 0 0 1.0916 0.8394 3.3043 H 0 0 0 0 0 0 0.1974 1.5955 2.0056 H 0 0 0 0 0 0 1.7855 -0.5970 1.0961 H 0 0 0 0 0 0 0.4577 -0.0718 0.0494 H 0 0 0 0 0 0 2.2873 -0.7766 -1.2157 H 0 0 0 0 0 0 3.4039 -1.8072 -3.1448 H 0 0 0 0 0 0 1.4786 -5.5581 -2.3199 H 0 0 0 0 0 0 0.3326 -4.5496 -0.3614 H 0 0 0 0 0 0 -1.6245 -1.2399 1.1121 H 0 0 0 0 0 0 -0.9891 1.1536 3.6963 N 0 3 0 0 0 0 -1.7807 0.7433 3.2065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03873705 > 15_R_26_17_14_16 > 36.861 > 4.87047e-05 > 1 > 15_R_26_17_14_16 > 15_R_26_17_14_16 > ZINC03873705-2492 $$$$ ZINC03873716 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.0889 2.2799 0.7395 C 0 0 0 0 0 0 -1.4400 1.0288 0.5529 O 0 0 0 0 0 0 -0.1518 1.0250 0.0489 C 0 0 0 0 0 0 0.5326 2.2095 -0.3278 C 0 0 0 0 0 0 1.8278 2.1516 -0.8746 C 0 0 0 0 0 0 2.4589 0.9101 -1.0577 C 0 0 0 0 0 0 1.7951 -0.2724 -0.6871 C 0 0 0 0 0 0 0.4999 -0.2271 -0.1264 C 0 0 0 0 0 0 -0.0977 -1.3933 0.2204 N 0 0 0 0 0 0 -0.7328 -1.5988 1.5190 C 0 0 0 0 0 0 -2.2148 -1.9795 1.3591 C 0 0 0 0 0 0 -1.7413 -2.8534 -0.8942 C 0 0 0 0 0 0 -0.2566 -2.4821 -0.7367 C 0 0 0 0 0 0 -3.7805 -3.5869 0.2815 C 0 0 0 0 0 0 -4.3584 -4.2635 1.5504 C 0 0 0 0 0 0 -5.7443 -4.8664 1.2940 C 0 0 0 0 0 0 -6.2584 -4.7104 0.1911 O 0 0 0 0 0 0 -6.3180 -5.5227 2.3184 N 0 0 0 0 0 0 -7.5786 -6.1856 2.3538 C 0 0 0 0 0 0 -8.1486 -6.4252 3.6238 C 0 0 0 0 0 0 -9.3839 -7.0926 3.7397 C 0 0 0 0 0 0 -10.0573 -7.5357 2.5857 C 0 0 0 0 0 0 -9.4929 -7.3152 1.3167 C 0 0 0 0 0 0 -8.2589 -6.6475 1.1989 C 0 0 0 0 0 0 -10.1334 -7.7511 0.2075 F 0 0 0 0 0 0 -3.0826 2.1126 1.1549 H 0 0 0 0 0 0 -1.5434 2.9132 1.4408 H 0 0 0 0 0 0 -2.2144 2.8104 -0.2055 H 0 0 0 0 0 0 0.0855 3.1852 -0.2162 H 0 0 0 0 0 0 2.3366 3.0628 -1.1575 H 0 0 0 0 0 0 3.4540 0.8656 -1.4777 H 0 0 0 0 0 0 2.3011 -1.2169 -0.8218 H 0 0 0 0 0 0 -0.1930 -2.3878 2.0451 H 0 0 0 0 0 0 -0.6353 -0.7094 2.1450 H 0 0 0 0 0 0 -2.7800 -1.1247 0.9836 H 0 0 0 0 0 0 -2.6217 -2.2148 2.3422 H 0 0 0 0 0 0 -2.2710 -2.0367 -1.3895 H 0 0 0 0 0 0 -1.8249 -3.7237 -1.5475 H 0 0 0 0 0 0 0.1507 -2.1994 -1.7100 H 0 0 0 0 0 0 0.3251 -3.3412 -0.3983 H 0 0 0 0 0 0 -4.4120 -2.7487 -0.0225 H 0 0 0 0 0 0 -3.8235 -4.3070 -0.5392 H 0 0 0 0 0 0 -3.6990 -5.0640 1.8882 H 0 0 0 0 0 0 -4.4543 -3.5486 2.3676 H 0 0 0 0 0 0 -5.8255 -5.5121 3.1975 H 0 0 0 0 0 0 -7.6524 -6.0952 4.5252 H 0 0 0 0 0 0 -9.8181 -7.2669 4.7138 H 0 0 0 0 0 0 -11.0046 -8.0490 2.6682 H 0 0 0 0 0 0 -7.8579 -6.5130 0.2062 H 0 0 0 0 0 0 -2.3733 -3.1277 0.4253 N 0 3 0 0 0 0 -1.8344 -3.8859 0.8164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 50 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03873716 > 51.0925 > 6.23253e-05 > 1 > ZINC03873716-2493 $$$$ ZINC03873720 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.3328 3.7568 0.8865 C 0 0 0 0 0 0 -3.2788 2.8543 0.5769 O 0 0 0 0 0 0 -3.6090 1.5402 0.3033 C 0 0 0 0 0 0 -4.9345 1.0387 0.3164 C 0 0 0 0 0 0 -5.1878 -0.3146 0.0256 C 0 0 0 0 0 0 -4.1235 -1.1803 -0.2810 C 0 0 0 0 0 0 -2.8030 -0.6953 -0.2974 C 0 0 0 0 0 0 -2.5420 0.6655 -0.0049 C 0 0 0 0 0 0 -1.2503 1.2568 0.0056 N 0 0 0 0 0 0 -0.0435 0.7164 -0.2246 C 0 0 0 0 0 0 0.1621 -0.4610 -0.5033 O 0 0 0 0 0 0 1.1537 1.6672 -0.1239 C 0 0 0 0 0 0 2.4975 0.9313 -0.3484 C 0 0 0 0 0 0 3.8940 2.8278 -1.1513 C 0 0 0 0 0 0 5.0737 3.7443 -0.7892 C 0 0 0 0 0 0 6.2892 2.9919 -0.4718 N 0 0 0 0 0 0 6.1231 1.8648 0.4479 C 0 0 0 0 0 0 4.9282 0.9739 0.0682 C 0 0 0 0 0 0 7.5244 3.4832 -0.7629 C 0 0 0 0 0 0 8.5516 2.5973 -1.1644 C 0 0 0 0 0 0 9.8387 3.0775 -1.4750 C 0 0 0 0 0 0 10.1187 4.4532 -1.3868 C 0 0 0 0 0 0 9.1081 5.3469 -0.9874 C 0 0 0 0 0 0 7.8203 4.8709 -0.6765 C 0 0 0 0 0 0 6.8774 5.7586 -0.2743 F 0 0 0 0 0 0 -5.0366 3.8486 0.0579 H 0 0 0 0 0 0 -4.8705 3.4500 1.7849 H 0 0 0 0 0 0 -3.9176 4.7467 1.0751 H 0 0 0 0 0 0 -5.7793 1.6699 0.5463 H 0 0 0 0 0 0 -6.2016 -0.6895 0.0374 H 0 0 0 0 0 0 -4.3195 -2.2195 -0.5048 H 0 0 0 0 0 0 -2.0160 -1.3924 -0.5386 H 0 0 0 0 0 0 -1.2931 2.2410 0.2282 H 0 0 0 0 0 0 1.0085 2.4576 -0.8603 H 0 0 0 0 0 0 1.1338 2.1309 0.8633 H 0 0 0 0 0 0 2.5385 0.0824 0.3382 H 0 0 0 0 0 0 2.5351 0.5059 -1.3539 H 0 0 0 0 0 0 4.0788 2.3562 -2.1187 H 0 0 0 0 0 0 3.0004 3.4407 -1.2683 H 0 0 0 0 0 0 4.8156 4.3723 0.0658 H 0 0 0 0 0 0 5.2609 4.4240 -1.6236 H 0 0 0 0 0 0 5.9840 2.2675 1.4530 H 0 0 0 0 0 0 7.0265 1.2554 0.5016 H 0 0 0 0 0 0 4.7819 0.2245 0.8483 H 0 0 0 0 0 0 5.1513 0.4292 -0.8516 H 0 0 0 0 0 0 8.3634 1.5388 -1.2595 H 0 0 0 0 0 0 10.6132 2.3900 -1.7857 H 0 0 0 0 0 0 11.1065 4.8235 -1.6245 H 0 0 0 0 0 0 9.3190 6.4037 -0.9133 H 0 0 0 0 0 0 3.6952 1.7817 -0.1157 N 0 3 0 0 0 0 3.5665 2.2684 0.7596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03873720 > 48.1616 > 9.05266e-05 > 1 > ZINC03873720-2494 $$$$ ZINC03873721 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.3633 -0.2933 -1.3019 C 0 0 0 0 0 0 -2.1580 1.1094 -1.2047 O 0 0 0 0 0 0 -0.9776 1.5569 -0.6536 C 0 0 0 0 0 0 0.0483 0.7113 -0.1673 C 0 0 0 0 0 0 1.2187 1.2647 0.3845 C 0 0 0 0 0 0 1.3828 2.6607 0.4546 C 0 0 0 0 0 0 0.3719 3.5205 -0.0376 C 0 0 0 0 0 0 -0.8021 2.9529 -0.5783 C 0 0 0 0 0 0 0.4428 4.9419 0.0067 N 0 0 0 0 0 0 1.5158 5.7334 0.1818 C 0 0 0 0 0 0 2.6670 5.3345 0.3293 O 0 0 0 0 0 0 1.2580 7.2443 0.1769 C 0 0 0 0 0 0 2.5583 8.0528 0.4130 C 0 0 0 0 0 0 1.9486 10.1890 -0.7087 C 0 0 0 0 0 0 1.6234 11.6718 -0.4672 C 0 0 0 0 0 0 2.6871 12.3658 0.2615 N 0 0 0 0 0 0 3.2034 11.6811 1.4482 C 0 0 0 0 0 0 3.5061 10.1971 1.1797 C 0 0 0 0 0 0 2.9619 13.6792 0.0350 C 0 0 0 0 0 0 4.2996 14.1345 0.1017 C 0 0 0 0 0 0 4.6143 15.4875 -0.1312 C 0 0 0 0 0 0 3.5937 16.4073 -0.4330 C 0 0 0 0 0 0 2.2582 15.9703 -0.5014 C 0 0 0 0 0 0 1.9397 14.6188 -0.2697 C 0 0 0 0 0 0 0.6393 14.2377 -0.3228 F 0 0 0 0 0 0 -3.3341 -0.4844 -1.7590 H 0 0 0 0 0 0 -1.6057 -0.7650 -1.9292 H 0 0 0 0 0 0 -2.3641 -0.7655 -0.3185 H 0 0 0 0 0 0 -0.0388 -0.3643 -0.2024 H 0 0 0 0 0 0 1.9952 0.6134 0.7590 H 0 0 0 0 0 0 2.2912 3.0402 0.8974 H 0 0 0 0 0 0 -1.5941 3.5834 -0.9541 H 0 0 0 0 0 0 -0.4365 5.4033 -0.1642 H 0 0 0 0 0 0 0.8047 7.4987 -0.7812 H 0 0 0 0 0 0 0.5265 7.4644 0.9554 H 0 0 0 0 0 0 3.0266 7.6826 1.3281 H 0 0 0 0 0 0 3.2757 7.8624 -0.3887 H 0 0 0 0 0 0 2.7586 10.1044 -1.4361 H 0 0 0 0 0 0 1.0771 9.7099 -1.1546 H 0 0 0 0 0 0 0.6921 11.7678 0.0944 H 0 0 0 0 0 0 1.4518 12.1565 -1.4310 H 0 0 0 0 0 0 2.4587 11.7728 2.2411 H 0 0 0 0 0 0 4.0997 12.1694 1.8338 H 0 0 0 0 0 0 3.7733 9.7133 2.1210 H 0 0 0 0 0 0 4.3758 10.1104 0.5250 H 0 0 0 0 0 0 5.1072 13.4502 0.3129 H 0 0 0 0 0 0 5.6416 15.8212 -0.0823 H 0 0 0 0 0 0 3.8336 17.4465 -0.6116 H 0 0 0 0 0 0 1.4700 16.6734 -0.7281 H 0 0 0 0 0 0 2.3414 9.5173 0.5566 N 0 3 0 0 0 0 1.5786 9.6587 1.2030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03873721 > 58.8944 > 5.18375e-05 > 1 > ZINC03873721-2495 $$$$ ZINC03873722 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.2126 2.0937 0.8321 C 0 0 0 0 0 0 -1.5034 0.8889 0.5738 O 0 0 0 0 0 0 -0.2147 0.9778 0.0790 C 0 0 0 0 0 0 0.4093 2.2140 -0.2300 C 0 0 0 0 0 0 1.7079 2.2515 -0.7705 C 0 0 0 0 0 0 2.4027 1.0554 -1.0148 C 0 0 0 0 0 0 1.7991 -0.1775 -0.7118 C 0 0 0 0 0 0 0.5011 -0.2284 -0.1581 C 0 0 0 0 0 0 -0.0373 -1.4403 0.1228 N 0 0 0 0 0 0 -0.6663 -1.7466 1.4044 C 0 0 0 0 0 0 -2.1257 -2.1945 1.2144 C 0 0 0 0 0 0 -1.5967 -2.9240 -1.0781 C 0 0 0 0 0 0 -0.1341 -2.4851 -0.8901 C 0 0 0 0 0 0 -3.6011 -3.8220 0.0429 C 0 0 0 0 0 0 -4.1423 -4.5964 1.2701 C 0 0 0 0 0 0 -5.4966 -5.2542 0.9840 C 0 0 0 0 0 0 -6.0098 -5.0941 -0.1188 O 0 0 0 0 0 0 -6.0312 -5.9730 1.9834 N 0 0 0 0 0 0 -7.2528 -6.6973 2.0376 C 0 0 0 0 0 0 -8.2027 -6.7811 0.9897 C 0 0 0 0 0 0 -9.3816 -7.5331 1.1657 C 0 0 0 0 0 0 -9.6217 -8.2032 2.3810 C 0 0 0 0 0 0 -8.6804 -8.1212 3.4247 C 0 0 0 0 0 0 -7.5031 -7.3708 3.2501 C 0 0 0 0 0 0 -6.5934 -7.2881 4.2520 F 0 0 0 0 0 0 -1.6982 2.7107 1.5704 H 0 0 0 0 0 0 -2.3647 2.6719 -0.0805 H 0 0 0 0 0 0 -3.1966 1.8538 1.2349 H 0 0 0 0 0 0 -0.0878 3.1582 -0.0699 H 0 0 0 0 0 0 2.1704 3.2012 -1.0013 H 0 0 0 0 0 0 3.4004 1.0841 -1.4297 H 0 0 0 0 0 0 2.3535 -1.0865 -0.8927 H 0 0 0 0 0 0 -0.0886 -2.5334 1.8922 H 0 0 0 0 0 0 -0.6178 -0.8878 2.0771 H 0 0 0 0 0 0 -2.7330 -1.3513 0.8804 H 0 0 0 0 0 0 -2.5237 -2.5017 2.1811 H 0 0 0 0 0 0 -2.1657 -2.1112 -1.5347 H 0 0 0 0 0 0 -1.6315 -3.7626 -1.7757 H 0 0 0 0 0 0 0.2631 -2.1318 -1.8443 H 0 0 0 0 0 0 0.4897 -3.3293 -0.5914 H 0 0 0 0 0 0 -4.2758 -3.0031 -0.2172 H 0 0 0 0 0 0 -3.6044 -4.4975 -0.8159 H 0 0 0 0 0 0 -3.4426 -5.3798 1.5639 H 0 0 0 0 0 0 -4.2719 -3.9344 2.1264 H 0 0 0 0 0 0 -5.5100 -6.0339 2.8467 H 0 0 0 0 0 0 -8.0595 -6.2828 0.0435 H 0 0 0 0 0 0 -10.1048 -7.5955 0.3645 H 0 0 0 0 0 0 -10.5272 -8.7790 2.5126 H 0 0 0 0 0 0 -8.8592 -8.6325 4.3593 H 0 0 0 0 0 0 -2.2203 -3.2985 0.2205 N 0 3 0 0 0 0 -1.6454 -4.0475 0.5767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 50 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03873722 > 41.5462 > 9.26008e-05 > 1 > ZINC03873722-2496 $$$$ ZINC03873730 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.4215 2.2193 -0.0046 C 0 0 0 0 0 0 0.0380 1.5763 0.1572 C 0 0 0 0 0 0 0.1047 0.1130 0.1215 N 0 0 0 0 0 0 0.2288 -0.4715 1.4594 C 0 0 0 0 0 0 -1.1340 -0.8665 2.0427 C 0 0 0 0 0 0 0.0750 -0.6204 -1.0263 C 0 0 0 0 0 0 0.1257 0.0029 -2.2975 C 0 0 0 0 0 0 0.0878 -0.7519 -3.4852 C 0 0 0 0 0 0 -0.0132 -2.1568 -3.4332 C 0 0 0 0 0 0 -0.0449 -2.7944 -2.1766 C 0 0 0 0 0 0 -0.0056 -2.0344 -0.9922 C 0 0 0 0 0 0 -0.0698 -2.9745 -4.7148 C 0 0 0 0 0 0 -2.3031 -4.0330 -4.3254 C 0 0 0 0 0 0 -3.6741 -4.3356 -4.9758 C 0 0 1 0 0 0 -4.2766 -4.8666 -4.2356 H 0 0 0 0 0 0 -4.3960 -3.0420 -5.3503 C 0 0 0 0 0 0 -3.4915 -2.3072 -6.3406 C 0 0 1 0 0 0 -3.9944 -1.3810 -6.6279 H 0 0 0 0 0 0 -2.1571 -1.9591 -5.6452 C 0 0 0 0 0 0 -3.2599 -3.1360 -7.6058 C 0 0 0 0 0 0 -3.0951 -2.5462 -8.8048 C 0 0 0 0 0 0 -2.8473 -3.3629 -9.9671 C 0 0 0 0 0 0 -2.7638 -4.7006 -9.8519 C 0 0 0 0 0 0 -2.9362 -5.3702 -8.5641 C 0 0 0 0 0 0 -2.8273 -6.5878 -8.4412 O 0 0 0 0 0 0 -3.2134 -4.5603 -7.4917 N 0 0 0 0 0 0 -3.5650 -5.2392 -6.2194 C 0 0 0 0 0 0 1.3476 3.3066 0.0260 H 0 0 0 0 0 0 2.0934 1.9139 0.7979 H 0 0 0 0 0 0 1.8901 1.9459 -0.9495 H 0 0 0 0 0 0 -0.6481 1.9459 -0.6051 H 0 0 0 0 0 0 -0.3982 1.9034 1.1029 H 0 0 0 0 0 0 0.9019 -1.3291 1.4402 H 0 0 0 0 0 0 0.7107 0.2407 2.1317 H 0 0 0 0 0 0 -1.0166 -1.2959 3.0380 H 0 0 0 0 0 0 -1.7879 0.0009 2.1352 H 0 0 0 0 0 0 -1.6446 -1.6025 1.4228 H 0 0 0 0 0 0 0.2086 1.0751 -2.3869 H 0 0 0 0 0 0 0.1429 -0.2312 -4.4304 H 0 0 0 0 0 0 -0.0971 -3.8709 -2.0983 H 0 0 0 0 0 0 -0.0416 -2.5661 -0.0538 H 0 0 0 0 0 0 0.5211 -2.4750 -5.4847 H 0 0 0 0 0 0 0.4164 -3.9375 -4.5478 H 0 0 0 0 0 0 -1.7888 -4.9651 -4.0842 H 0 0 0 0 0 0 -2.4671 -3.5151 -3.3786 H 0 0 0 0 0 0 -4.5889 -2.4305 -4.4666 H 0 0 0 0 0 0 -5.3698 -3.2542 -5.7972 H 0 0 0 0 0 0 -2.3474 -1.3131 -4.7858 H 0 0 0 0 0 0 -1.5237 -1.3910 -6.3289 H 0 0 0 0 0 0 -3.1371 -1.4697 -8.9103 H 0 0 0 0 0 0 -2.7289 -2.9006 -10.9379 H 0 0 0 0 0 0 -2.5808 -5.3052 -10.7288 H 0 0 0 0 0 0 -2.8738 -6.0584 -6.0080 H 0 0 0 0 0 0 -4.5343 -5.7167 -6.3813 H 0 0 0 0 0 0 -1.4535 -3.1958 -5.2150 N 0 3 1 0 0 0 -1.3453 -3.7357 -6.0620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 55 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03873730 > 14_S_13_27_16_15 > 17_S_20_19_16_18 > 55_S_12_19_13_56 > 54.5331 > 6.9738e-05 > 1 > 14_S_13_27_16_15 > 17_S_20_19_16_18 > 55_S_12_19_13_56 > 14_S_13_27_16_15 > 17_S_20_19_16_18 > 55_S_12_19_13_56 > ZINC03873730-2497 $$$$ ZINC03873731 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.4325 0.7528 0.6714 C 0 0 0 0 0 0 -0.2544 1.3902 1.7373 O 0 0 0 0 0 0 -0.5321 2.7368 1.6415 C 0 0 0 0 0 0 0.0399 3.5848 0.6618 C 0 0 0 0 0 0 -0.2618 4.9636 0.6334 C 0 0 0 0 0 0 -1.1878 5.4831 1.5596 C 0 0 0 0 0 0 -1.7622 4.6486 2.5348 C 0 0 0 0 0 0 -1.4296 3.2735 2.5915 C 0 0 0 0 0 0 -1.9397 2.3991 3.5261 O 0 0 0 0 0 0 -2.9171 2.8646 4.4484 C 0 0 0 0 0 0 -3.4014 1.7705 5.3841 C 0 0 0 0 0 0 -4.1380 2.1154 6.5372 C 0 0 0 0 0 0 -4.6051 1.1119 7.4088 C 0 0 0 0 0 0 -4.3412 -0.2426 7.1293 C 0 0 0 0 0 0 -3.6117 -0.5933 5.9771 C 0 0 0 0 0 0 -3.1447 0.4099 5.1054 C 0 0 0 0 0 0 0.3777 5.8739 -0.4081 C 0 0 0 0 0 0 2.7401 5.3024 0.1185 C 0 0 0 0 0 0 4.1615 5.8644 0.2701 C 0 0 0 0 0 0 4.2360 6.8083 1.4738 C 0 0 0 0 0 0 3.1892 7.9185 1.3313 C 0 0 0 0 0 0 1.7644 7.3552 1.1209 C 0 0 1 0 0 0 1.4937 6.7948 2.0189 H 0 0 0 0 0 0 0.7731 8.5084 0.9807 C 0 0 0 0 0 0 -0.1598 8.7882 2.0022 C 0 0 0 0 0 0 -1.0567 9.8545 1.8294 C 0 0 0 0 0 0 -0.9832 10.6212 0.6541 C 0 0 0 0 0 0 -0.0829 10.3702 -0.3163 N 0 0 0 0 0 0 0.7853 9.3641 -0.1414 C 0 0 0 0 0 0 0.4599 -0.3213 0.8559 H 0 0 0 0 0 0 1.4639 1.0992 0.5986 H 0 0 0 0 0 0 -0.0733 0.9095 -0.2824 H 0 0 0 0 0 0 0.7203 3.1802 -0.0710 H 0 0 0 0 0 0 -1.4848 6.5206 1.5277 H 0 0 0 0 0 0 -2.4642 5.0843 3.2299 H 0 0 0 0 0 0 -2.4992 3.6701 5.0541 H 0 0 0 0 0 0 -3.7829 3.2555 3.9117 H 0 0 0 0 0 0 -4.3481 3.1516 6.7582 H 0 0 0 0 0 0 -5.1676 1.3799 8.2917 H 0 0 0 0 0 0 -4.6999 -1.0129 7.7972 H 0 0 0 0 0 0 -3.4112 -1.6328 5.7606 H 0 0 0 0 0 0 -2.5883 0.1287 4.2225 H 0 0 0 0 0 0 0.4601 5.3205 -1.3452 H 0 0 0 0 0 0 -0.3009 6.6989 -0.6302 H 0 0 0 0 0 0 2.5084 4.6895 0.9916 H 0 0 0 0 0 0 2.7067 4.6418 -0.7496 H 0 0 0 0 0 0 4.8730 5.0464 0.4005 H 0 0 0 0 0 0 4.4664 6.3877 -0.6381 H 0 0 0 0 0 0 4.0687 6.2522 2.3984 H 0 0 0 0 0 0 5.2354 7.2404 1.5544 H 0 0 0 0 0 0 3.2110 8.5483 2.2232 H 0 0 0 0 0 0 3.4727 8.5687 0.5018 H 0 0 0 0 0 0 -0.1991 8.1932 2.9037 H 0 0 0 0 0 0 -1.7892 10.0965 2.5874 H 0 0 0 0 0 0 -1.6587 11.4477 0.4890 H 0 0 0 0 0 0 1.4927 9.2090 -0.9427 H 0 0 0 0 0 0 1.7294 6.3897 -0.0274 N 0 3 2 0 0 0 2.0364 6.9192 -0.8301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 57 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03873731 > 22_S_57_24_21_23 > 57_S_22_17_18_58 > 30.9029 > 7.54072e-05 > 1 > 22_S_57_24_21_23 > 57_S_22_17_18_58 > 22_S_57_24_21_23 > 57_S_22_17_18_58 > ZINC03873731-2498 $$$$ ZINC03873735 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -9.5152 2.5907 5.4758 C 0 0 0 0 0 0 -10.4376 1.7542 4.5742 C 0 0 0 0 0 0 -10.8265 -0.5769 3.8513 C 0 0 0 0 0 0 -11.3500 -1.2558 5.1270 C 0 0 0 0 0 0 -8.8300 0.6592 3.0286 C 0 0 0 0 0 0 -7.7407 -0.4418 2.9623 C 0 0 0 0 0 0 -6.8201 -0.2587 1.8186 N 0 0 0 0 0 0 -7.1354 -0.5866 0.4592 C 0 0 0 0 0 0 -8.3130 -1.1229 -0.0915 C 0 0 0 0 0 0 -8.3115 -1.3774 -1.4837 C 0 0 0 0 0 0 -7.1630 -1.1109 -2.2744 C 0 0 0 0 0 0 -5.9850 -0.5838 -1.6944 C 0 0 0 0 0 0 -6.0162 -0.3281 -0.3128 C 0 0 0 0 0 0 -4.9958 0.1626 0.5561 N 0 0 0 0 0 0 -5.5141 0.1240 1.8099 C 0 0 0 0 0 0 -3.5991 0.4032 0.1479 C 0 0 0 0 0 0 -2.6826 -0.7518 0.5607 C 0 0 0 0 0 0 -3.1117 -1.5851 1.3604 O 0 0 0 0 0 0 -1.3245 -0.8215 0.0328 C 0 0 0 0 0 0 -0.3646 -1.7761 0.2574 C 0 0 0 0 0 0 0.8562 -1.5077 -0.4301 C 0 0 0 0 0 0 0.8098 -0.3523 -1.1665 C 0 0 0 0 0 0 -0.7383 0.4355 -1.0329 S 0 0 0 0 0 0 -8.6083 2.9215 4.9699 H 0 0 0 0 0 0 -10.0321 3.4929 5.8094 H 0 0 0 0 0 0 -9.2238 2.0458 6.3751 H 0 0 0 0 0 0 -10.7520 2.3340 3.7037 H 0 0 0 0 0 0 -11.3501 1.5579 5.1400 H 0 0 0 0 0 0 -11.6548 -0.1512 3.2801 H 0 0 0 0 0 0 -10.4028 -1.3576 3.2186 H 0 0 0 0 0 0 -12.0677 -2.0389 4.8746 H 0 0 0 0 0 0 -10.5495 -1.7310 5.6957 H 0 0 0 0 0 0 -11.8676 -0.5633 5.7919 H 0 0 0 0 0 0 -8.3205 1.6171 3.1416 H 0 0 0 0 0 0 -9.3723 0.7294 2.0834 H 0 0 0 0 0 0 -8.1882 -1.4319 2.8688 H 0 0 0 0 0 0 -7.1599 -0.4589 3.8845 H 0 0 0 0 0 0 -9.1851 -1.3502 0.5026 H 0 0 0 0 0 0 -9.1921 -1.7925 -1.9577 H 0 0 0 0 0 0 -7.1862 -1.3240 -3.3359 H 0 0 0 0 0 0 -5.1098 -0.3969 -2.3010 H 0 0 0 0 0 0 -3.8146 0.5927 2.8529 H 0 0 0 0 0 0 -3.2382 1.3254 0.6026 H 0 0 0 0 0 0 -3.5461 0.5360 -0.9322 H 0 0 0 0 0 0 -0.4932 -2.6493 0.8826 H 0 0 0 0 0 0 1.7147 -2.1629 -0.3617 H 0 0 0 0 0 0 1.5931 0.0795 -1.7781 H 0 0 0 0 0 0 -9.8075 0.4714 4.1461 N 0 3 0 0 0 0 -9.2978 0.1412 4.9551 H 0 0 0 0 0 0 -4.8139 0.4278 2.9194 N 0 3 0 0 0 0 -5.1644 0.2855 3.8547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 48 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 50 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 42 50 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03873735 > 124.853 > 8.48301e-05 > 1 > ZINC03873735-2499 $$$$ ZINC03873736 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.7954 -0.1044 -1.1972 C 0 0 0 0 0 0 -6.1180 -1.4241 -0.7813 C 0 0 0 0 0 0 -4.9864 -1.9927 -2.9446 C 0 0 0 0 0 0 -5.8026 -3.2623 -3.2399 C 0 0 0 0 0 0 -3.7410 -0.7135 -1.2287 C 0 0 0 0 0 0 -3.3616 -0.5293 0.2641 C 0 0 0 0 0 0 -2.1919 0.3601 0.4244 N 0 0 0 0 0 0 -0.8265 -0.0555 0.2947 C 0 0 0 0 0 0 -0.2870 -1.3371 0.0855 C 0 0 0 0 0 0 1.1198 -1.4269 -0.0413 C 0 0 0 0 0 0 1.9362 -0.2677 0.0333 C 0 0 0 0 0 0 1.3689 1.0115 0.2424 C 0 0 0 0 0 0 -0.0287 1.0722 0.3771 C 0 0 0 0 0 0 -0.8873 2.1946 0.5789 N 0 0 0 0 0 0 -2.1544 1.7102 0.5801 C 0 0 0 0 0 0 -0.4556 3.6022 0.5095 C 0 0 0 0 0 0 -0.7779 4.2093 -0.8599 C 0 0 0 0 0 0 -1.4701 3.5498 -1.6411 O 0 0 0 0 0 0 -0.2596 5.5703 -1.1630 C 0 0 0 0 0 0 0.4503 6.3370 -0.2054 C 0 0 0 0 0 0 0.9207 7.6245 -0.5309 C 0 0 0 0 0 0 0.6873 8.1601 -1.8105 C 0 0 0 0 0 0 -0.0185 7.4089 -2.7675 C 0 0 0 0 0 0 -0.4902 6.1217 -2.4451 C 0 0 0 0 0 0 -7.7244 0.0315 -0.6402 H 0 0 0 0 0 0 -6.1791 0.7714 -0.9967 H 0 0 0 0 0 0 -7.0684 -0.0932 -2.2531 H 0 0 0 0 0 0 -6.8171 -2.2465 -0.9377 H 0 0 0 0 0 0 -5.9532 -1.4186 0.2965 H 0 0 0 0 0 0 -5.4211 -1.1373 -3.4645 H 0 0 0 0 0 0 -3.9998 -2.1363 -3.3895 H 0 0 0 0 0 0 -5.7722 -3.4906 -4.3071 H 0 0 0 0 0 0 -5.4102 -4.1363 -2.7180 H 0 0 0 0 0 0 -6.8569 -3.1547 -2.9828 H 0 0 0 0 0 0 -4.0137 0.2495 -1.6647 H 0 0 0 0 0 0 -2.8476 -1.0335 -1.7687 H 0 0 0 0 0 0 -3.1275 -1.4923 0.7201 H 0 0 0 0 0 0 -4.1890 -0.1087 0.8352 H 0 0 0 0 0 0 -0.8976 -2.2257 0.0269 H 0 0 0 0 0 0 1.5868 -2.3911 -0.1979 H 0 0 0 0 0 0 3.0098 -0.3656 -0.0697 H 0 0 0 0 0 0 1.9976 1.8893 0.2971 H 0 0 0 0 0 0 -3.1741 3.4913 0.7109 H 0 0 0 0 0 0 -0.9556 4.1780 1.2880 H 0 0 0 0 0 0 0.6167 3.6730 0.6900 H 0 0 0 0 0 0 0.6511 5.9701 0.7899 H 0 0 0 0 0 0 1.4634 8.2085 0.2001 H 0 0 0 0 0 0 1.0498 9.1484 -2.0589 H 0 0 0 0 0 0 -0.1963 7.8232 -3.7505 H 0 0 0 0 0 0 -1.0295 5.5626 -3.1977 H 0 0 0 0 0 0 -4.8298 -1.7090 -1.4863 N 0 3 0 0 0 0 -4.5071 -2.5887 -1.1020 H 0 0 0 0 0 0 -3.2531 2.4799 0.7067 N 0 3 0 0 0 0 -4.1802 2.1096 0.8546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 51 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 53 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 43 53 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC03873736 > 137.368 > 0.000102225 > 1 > ZINC03873736-2500 $$$$ ZINC03873754 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -1.4895 1.3923 7.1605 C 0 0 0 0 0 0 -1.3193 1.3077 5.8321 C 0 0 0 0 0 0 0.0326 1.2016 5.1444 C 0 0 1 0 0 0 0.7815 1.1732 5.9393 H 0 0 0 0 0 0 0.1730 -0.0988 4.3031 C 0 0 0 0 0 0 -0.7114 1.0464 2.3660 C 0 0 0 0 0 0 -0.6698 2.4409 3.0579 C 0 0 0 0 0 0 0.3405 2.4157 4.2381 C 0 0 2 0 0 0 0.3070 3.3467 4.8080 H 0 0 0 0 0 0 1.7605 2.1761 3.6673 C 0 0 0 0 0 0 1.7004 0.9968 2.6555 C 0 0 1 0 0 0 1.5769 1.4893 1.6893 H 0 0 0 0 0 0 3.0028 0.1642 2.4177 C 0 0 1 0 0 0 2.9031 -0.3610 1.4673 H 0 0 0 0 0 0 4.2237 1.0672 2.2640 C 0 0 0 0 0 0 5.0581 1.2955 3.3801 C 0 0 0 0 0 0 6.1566 2.1555 3.2476 C 0 0 0 0 0 0 6.4435 2.7889 2.1023 N 0 0 0 0 0 0 5.6698 2.5899 1.0209 C 0 0 0 0 0 0 4.5341 1.7290 1.0450 C 0 0 0 0 0 0 3.7622 1.5606 -0.1346 C 0 0 0 0 0 0 4.1054 2.2425 -1.3163 C 0 0 0 0 0 0 5.2198 3.0966 -1.3372 C 0 0 0 0 0 0 5.9885 3.2614 -0.1724 C 0 0 0 0 0 0 3.2302 -0.8255 3.4161 O 0 0 0 0 0 0 2.7407 -2.0578 3.2407 C 0 0 0 0 0 0 1.8540 -2.3264 2.4266 O 0 0 0 0 0 0 3.2830 -3.0432 4.2377 C 0 0 0 0 0 0 3.1929 -4.5199 3.9088 C 0 0 0 0 0 0 2.2840 -3.9290 4.9550 C 0 0 0 0 0 0 -0.6534 1.3926 7.8460 H 0 0 0 0 0 0 -2.4790 1.4662 7.5910 H 0 0 0 0 0 0 -2.1983 1.3147 5.2028 H 0 0 0 0 0 0 0.9700 -0.7036 4.7288 H 0 0 0 0 0 0 -0.7241 -0.7161 4.3838 H 0 0 0 0 0 0 -0.6708 1.1563 1.2807 H 0 0 0 0 0 0 -1.6560 0.5424 2.5806 H 0 0 0 0 0 0 -0.3716 3.2082 2.3409 H 0 0 0 0 0 0 -1.6665 2.7302 3.3948 H 0 0 0 0 0 0 2.1404 3.0758 3.1785 H 0 0 0 0 0 0 2.4583 1.9619 4.4790 H 0 0 0 0 0 0 4.8805 0.8242 4.3369 H 0 0 0 0 0 0 6.8151 2.3480 4.0829 H 0 0 0 0 0 0 2.9059 0.9100 -0.1875 H 0 0 0 0 0 0 3.5215 2.1099 -2.2187 H 0 0 0 0 0 0 5.4907 3.6208 -2.2439 H 0 0 0 0 0 0 6.8499 3.9132 -0.1845 H 0 0 0 0 0 0 4.1469 -2.7204 4.8162 H 0 0 0 0 0 0 2.7424 -4.8173 2.9629 H 0 0 0 0 0 0 4.0037 -5.1596 4.2528 H 0 0 0 0 0 0 2.4904 -4.1823 5.9933 H 0 0 0 0 0 0 1.2288 -3.8430 4.7009 H 0 0 0 0 0 0 0.4292 0.2199 2.8601 N 0 3 1 0 0 0 0.4769 -0.6542 2.3435 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03873754 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_S_53_13_10_12 > 13_R_25_11_15_14 > 53_R_11_5_6_54 > 43.038 > 9.76474e-05 > 1 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_S_53_13_10_12 > 13_R_25_11_15_14 > 53_R_11_5_6_54 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_S_53_13_10_12 > 13_R_25_11_15_14 > 53_R_11_5_6_54 > ZINC03873754-2501 $$$$ ZINC03873865 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 8.5303 0.1821 2.4390 C 0 0 0 0 0 0 8.9239 -0.6441 1.1960 C 0 0 2 0 0 0 8.2921 -1.5345 1.1790 H 0 0 0 0 0 0 10.3843 -1.1167 1.3469 C 0 0 0 0 0 0 10.8193 -1.9819 0.1625 C 0 0 0 0 0 0 10.6004 -1.2181 -1.1449 C 0 0 0 0 0 0 9.1398 -0.7427 -1.2869 C 0 0 2 0 0 0 8.5056 -1.6313 -1.3104 H 0 0 0 0 0 0 7.4130 0.7728 -0.2447 C 0 0 0 0 0 0 6.2145 -0.1929 -0.3015 C 0 0 0 0 0 0 4.8670 0.5502 -0.4296 C 0 0 0 0 0 0 3.6173 -0.3706 -0.4720 C 0 0 1 0 0 0 3.5883 -1.3277 0.7357 C 0 0 0 0 0 0 3.5543 -0.8125 2.0540 C 0 0 0 0 0 0 3.5500 -1.6726 3.1688 C 0 0 0 0 0 0 3.5849 -3.0659 2.9827 C 0 0 0 0 0 0 3.6235 -3.5963 1.6807 C 0 0 0 0 0 0 3.6261 -2.7353 0.5658 C 0 0 0 0 0 0 2.3251 0.4666 -0.5663 C 0 0 0 0 0 0 1.3395 0.1944 -1.5435 C 0 0 0 0 0 0 0.1737 0.9786 -1.5672 C 0 0 0 0 0 0 0.0300 2.0021 -0.6186 C 0 0 0 0 0 0 1.0571 2.2015 0.3154 C 0 0 0 0 0 0 2.1797 1.4580 0.3403 N 0 0 0 0 0 0 3.8185 -1.0824 -1.6780 O 0 0 0 0 0 0 8.9767 -0.0176 -2.6397 C 0 0 0 0 0 0 7.4570 0.3676 2.4952 H 0 0 0 0 0 0 8.7844 -0.3541 3.3550 H 0 0 0 0 0 0 9.0479 1.1416 2.4760 H 0 0 0 0 0 0 11.0545 -0.2604 1.4438 H 0 0 0 0 0 0 10.4992 -1.6928 2.2674 H 0 0 0 0 0 0 11.8695 -2.2620 0.2650 H 0 0 0 0 0 0 10.2534 -2.9154 0.1514 H 0 0 0 0 0 0 11.2844 -0.3686 -1.1938 H 0 0 0 0 0 0 10.8675 -1.8659 -1.9825 H 0 0 0 0 0 0 7.4125 1.4091 -1.1294 H 0 0 0 0 0 0 7.2724 1.4830 0.5699 H 0 0 0 0 0 0 6.1907 -0.8128 0.5940 H 0 0 0 0 0 0 6.3205 -0.8763 -1.1440 H 0 0 0 0 0 0 4.8721 1.1845 -1.3176 H 0 0 0 0 0 0 4.7769 1.2342 0.4150 H 0 0 0 0 0 0 3.5167 0.2545 2.2210 H 0 0 0 0 0 0 3.5079 -1.2631 4.1684 H 0 0 0 0 0 0 3.5721 -3.7276 3.8375 H 0 0 0 0 0 0 3.6439 -4.6676 1.5373 H 0 0 0 0 0 0 3.6595 -3.1799 -0.4177 H 0 0 0 0 0 0 1.4462 -0.5914 -2.2742 H 0 0 0 0 0 0 -0.5990 0.7971 -2.3004 H 0 0 0 0 0 0 -0.8535 2.6238 -0.6031 H 0 0 0 0 0 0 0.9786 2.9802 1.0598 H 0 0 0 0 0 0 2.9948 -1.5129 -1.8526 H 0 0 0 0 0 0 9.5005 0.9390 -2.6595 H 0 0 0 0 0 0 9.3828 -0.6216 -3.4529 H 0 0 0 0 0 0 7.9313 0.1570 -2.8971 H 0 0 0 0 0 0 8.7382 0.0910 -0.1023 N 0 3 0 0 0 0 9.4119 0.8434 -0.0740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 55 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 55 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03873865 > 2_R_55_4_1_3 > 7_S_55_6_26_8 > 12_R_25_19_13_11 > 20.5528 > 9.50161e-05 > 1 > 2_R_55_4_1_3 > 7_S_55_6_26_8 > 12_R_25_19_13_11 > 2_R_55_4_1_3 > 7_S_55_6_26_8 > 12_R_25_19_13_11 > ZINC03873865-2502 $$$$ ZINC03873869 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 8.9765 -0.0181 -2.6399 C 0 0 0 0 0 0 9.1398 -0.7430 -1.2871 C 0 0 1 0 0 0 8.5055 -1.6316 -1.3104 H 0 0 0 0 0 0 10.6003 -1.2184 -1.1451 C 0 0 0 0 0 0 10.8193 -1.9820 0.1624 C 0 0 0 0 0 0 10.3843 -1.1166 1.3467 C 0 0 0 0 0 0 8.9240 -0.6440 1.1958 C 0 0 1 0 0 0 8.2921 -1.5344 1.1790 H 0 0 0 0 0 0 7.4131 0.7727 -0.2450 C 0 0 0 0 0 0 6.2145 -0.1930 -0.3016 C 0 0 0 0 0 0 4.8670 0.5502 -0.4297 C 0 0 0 0 0 0 3.6173 -0.3706 -0.4719 C 0 0 1 0 0 0 3.5883 -1.3276 0.7359 C 0 0 0 0 0 0 3.5544 -0.8121 2.0542 C 0 0 0 0 0 0 3.5502 -1.6720 3.1692 C 0 0 0 0 0 0 3.5850 -3.0654 2.9832 C 0 0 0 0 0 0 3.6235 -3.5960 1.6813 C 0 0 0 0 0 0 3.6261 -2.7352 0.5663 C 0 0 0 0 0 0 2.3251 0.4666 -0.5662 C 0 0 0 0 0 0 1.3394 0.1942 -1.5433 C 0 0 0 0 0 0 0.1736 0.9785 -1.5671 C 0 0 0 0 0 0 0.0300 2.0022 -0.6186 C 0 0 0 0 0 0 1.0572 2.2017 0.3153 C 0 0 0 0 0 0 2.1797 1.4581 0.3403 N 0 0 0 0 0 0 3.8184 -1.0826 -1.6778 O 0 0 0 0 0 0 8.5305 0.1824 2.4387 C 0 0 0 0 0 0 9.5003 0.9385 -2.6600 H 0 0 0 0 0 0 9.3826 -0.6223 -3.4531 H 0 0 0 0 0 0 7.9312 0.1565 -2.8973 H 0 0 0 0 0 0 11.2843 -0.3690 -1.1942 H 0 0 0 0 0 0 10.8673 -1.8663 -1.9826 H 0 0 0 0 0 0 11.8694 -2.2621 0.2649 H 0 0 0 0 0 0 10.2533 -2.9155 0.1515 H 0 0 0 0 0 0 11.0546 -0.2604 1.4434 H 0 0 0 0 0 0 10.4994 -1.6925 2.2673 H 0 0 0 0 0 0 7.4124 1.4089 -1.1297 H 0 0 0 0 0 0 7.2724 1.4830 0.5695 H 0 0 0 0 0 0 6.1908 -0.8128 0.5941 H 0 0 0 0 0 0 6.3204 -0.8765 -1.1439 H 0 0 0 0 0 0 4.8720 1.1843 -1.3178 H 0 0 0 0 0 0 4.7770 1.2343 0.4148 H 0 0 0 0 0 0 3.5168 0.2548 2.2211 H 0 0 0 0 0 0 3.5082 -1.2624 4.1686 H 0 0 0 0 0 0 3.5722 -3.7270 3.8382 H 0 0 0 0 0 0 3.6439 -4.6673 1.5381 H 0 0 0 0 0 0 3.6594 -3.1799 -0.4172 H 0 0 0 0 0 0 1.4460 -0.5917 -2.2739 H 0 0 0 0 0 0 -0.5992 0.7968 -2.3002 H 0 0 0 0 0 0 -0.8534 2.6239 -0.6031 H 0 0 0 0 0 0 0.9788 2.9804 1.0596 H 0 0 0 0 0 0 2.9946 -1.5132 -1.8523 H 0 0 0 0 0 0 7.4572 0.3679 2.4950 H 0 0 0 0 0 0 8.7846 -0.3537 3.3548 H 0 0 0 0 0 0 9.0481 1.1419 2.4756 H 0 0 0 0 0 0 8.7382 0.0909 -0.1026 N 0 3 0 0 0 0 9.4119 0.8433 -0.0745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 55 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 55 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03873869 > 2_S_55_4_1_3 > 7_R_55_6_26_8 > 12_R_25_19_13_11 > 20.5528 > 9.23683e-05 > 1 > 2_S_55_4_1_3 > 7_R_55_6_26_8 > 12_R_25_19_13_11 > 2_S_55_4_1_3 > 7_R_55_6_26_8 > 12_R_25_19_13_11 > ZINC03873869-2503 $$$$ ZINC03873880 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.3857 0.1990 10.0119 C 0 0 0 0 0 0 -5.5806 -0.1835 8.7672 C 0 0 0 0 0 0 -4.4983 0.7215 8.6160 O 0 0 0 0 0 0 -3.6792 0.5853 7.5722 C 0 0 0 0 0 0 -3.7499 -0.2563 6.6805 O 0 0 0 0 0 0 -2.7680 1.5548 7.6728 O 0 0 0 0 0 0 -1.7611 1.6841 6.6816 C 0 0 2 0 0 0 -2.1362 1.2686 5.7453 H 0 0 0 0 0 0 -0.4752 0.9489 7.0569 C 0 0 0 0 0 0 -0.1960 0.6862 8.4167 C 0 0 0 0 0 0 1.0053 0.0460 8.7543 C 0 0 0 0 0 0 1.9309 -0.2752 7.8401 N 0 0 0 0 0 0 1.6944 -0.0416 6.5377 C 0 0 0 0 0 0 0.4962 0.5803 6.0898 C 0 0 0 0 0 0 0.3105 0.8106 4.7044 C 0 0 0 0 0 0 1.2941 0.4517 3.7663 C 0 0 0 0 0 0 2.4858 -0.1574 4.2194 C 0 0 0 0 0 0 2.6714 -0.3950 5.5927 C 0 0 0 0 0 0 1.0140 0.7325 2.4502 O 0 0 0 0 0 0 1.9338 0.2923 1.4595 C 0 0 0 0 0 0 -1.4878 3.1964 6.4447 C 0 0 1 0 0 0 -0.8230 3.2239 5.5798 H 0 0 0 0 0 0 -2.7344 4.0436 6.0563 C 0 0 0 0 0 0 -2.6779 5.4050 6.7889 C 0 0 2 0 0 0 -3.4940 6.0555 6.4669 H 0 0 0 0 0 0 -1.3065 6.0519 6.4741 C 0 0 0 0 0 0 -0.1590 5.1562 7.0218 C 0 0 0 0 0 0 -1.5905 4.1894 8.7269 C 0 0 0 0 0 0 -2.7328 5.1626 8.3187 C 0 0 2 0 0 0 -2.5517 6.1216 8.8096 H 0 0 0 0 0 0 -4.0930 4.6842 8.7997 C 0 0 0 0 0 0 -4.8992 5.3822 9.6141 C 0 0 0 0 0 0 -6.7868 1.2092 9.9274 H 0 0 0 0 0 0 -7.2260 -0.4814 10.1525 H 0 0 0 0 0 0 -5.7687 0.1542 10.9097 H 0 0 0 0 0 0 -6.2192 -0.1519 7.8829 H 0 0 0 0 0 0 -5.2020 -1.2025 8.8615 H 0 0 0 0 0 0 -0.9015 0.9101 9.2063 H 0 0 0 0 0 0 1.2393 -0.1930 9.7824 H 0 0 0 0 0 0 -0.5865 1.2510 4.3005 H 0 0 0 0 0 0 3.2691 -0.4529 3.5367 H 0 0 0 0 0 0 3.5805 -0.8659 5.9368 H 0 0 0 0 0 0 2.0677 -0.7900 1.4904 H 0 0 0 0 0 0 2.9035 0.7796 1.5700 H 0 0 0 0 0 0 1.5492 0.5471 0.4719 H 0 0 0 0 0 0 -2.7585 4.1972 4.9756 H 0 0 0 0 0 0 -3.6664 3.5271 6.2886 H 0 0 0 0 0 0 -1.1976 6.1900 5.3967 H 0 0 0 0 0 0 -1.2453 7.0512 6.9092 H 0 0 0 0 0 0 0.3826 5.6758 7.8147 H 0 0 0 0 0 0 0.5750 4.9556 6.2389 H 0 0 0 0 0 0 -0.9817 4.6521 9.5060 H 0 0 0 0 0 0 -1.9775 3.2815 9.1868 H 0 0 0 0 0 0 -4.4258 3.7129 8.4600 H 0 0 0 0 0 0 -4.6276 6.3591 9.9892 H 0 0 0 0 0 0 -5.8570 4.9847 9.9216 H 0 0 0 0 0 0 -0.7277 3.8798 7.5464 N 0 3 1 0 0 0 0.0294 3.2760 7.8456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 57 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03873880 > 7_R_6_21_9_8 > 21_R_57_7_23_22 > 24_S_29_23_26_25 > 29_R_28_24_31_30 > 57_S_21_28_27_58 > 19.8045 > 6.13895e-05 > 1 > 7_R_6_21_9_8 > 21_R_57_7_23_22 > 24_S_29_23_26_25 > 29_R_28_24_31_30 > 57_S_21_28_27_58 > 7_R_6_21_9_8 > 21_R_57_7_23_22 > 24_S_29_23_26_25 > 29_R_28_24_31_30 > 57_S_21_28_27_58 > ZINC03873880-2504 $$$$ ZINC03874038 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.5765 8.5317 3.7884 C 0 0 0 0 0 0 -2.7248 7.8056 2.9118 O 0 0 0 0 0 0 -2.9133 6.4478 2.8020 C 0 0 0 0 0 0 -3.9210 5.7217 3.4749 C 0 0 0 0 0 0 -4.0235 4.3324 3.2883 C 0 0 0 0 0 0 -3.1449 3.6369 2.4406 C 0 0 0 0 0 0 -2.1302 4.3617 1.7519 C 0 0 0 0 0 0 -2.0283 5.7610 1.9527 C 0 0 0 0 0 0 -1.2591 3.6414 0.8899 C 0 0 0 0 0 0 -1.4345 2.2466 0.7786 C 0 0 0 0 0 0 -2.4620 1.6267 1.5049 C 0 0 0 0 0 0 -3.2951 2.3080 2.3041 N 0 0 0 0 0 0 -0.1373 4.2887 0.0841 C 0 0 2 0 0 0 0.1930 5.2032 0.5718 H 0 0 0 0 0 0 -0.5375 4.5451 -1.3892 C 0 0 1 0 0 0 -0.8881 3.5851 -1.7753 H 0 0 0 0 0 0 -1.6753 5.5784 -1.6278 C 0 0 0 0 0 0 -1.3141 6.5069 -2.8143 C 0 0 0 0 0 0 -0.0537 7.3022 -2.3793 C 0 0 0 0 0 0 1.0786 6.3270 -1.9653 C 0 0 0 0 0 0 0.3309 4.7435 -3.6526 C 0 0 0 0 0 0 -0.9030 5.6154 -4.0161 C 0 0 0 0 0 0 -2.5007 7.3880 -3.1829 C 0 0 0 0 0 0 -2.5346 8.7310 -3.1808 C 0 0 0 0 0 0 1.0043 3.4540 0.0219 O 0 0 0 0 0 0 -3.4870 8.1781 4.8166 H 0 0 0 0 0 0 -3.2926 9.5840 3.7774 H 0 0 0 0 0 0 -4.6194 8.4696 3.4744 H 0 0 0 0 0 0 -4.6240 6.2029 4.1387 H 0 0 0 0 0 0 -4.7910 3.7765 3.8059 H 0 0 0 0 0 0 -1.2792 6.3681 1.4766 H 0 0 0 0 0 0 -0.8034 1.6345 0.1484 H 0 0 0 0 0 0 -2.6231 0.5599 1.4386 H 0 0 0 0 0 0 -2.6144 5.0524 -1.8110 H 0 0 0 0 0 0 -1.8505 6.1871 -0.7417 H 0 0 0 0 0 0 0.2902 7.9433 -3.1938 H 0 0 0 0 0 0 -0.2835 7.9696 -1.5461 H 0 0 0 0 0 0 1.3469 6.4731 -0.9187 H 0 0 0 0 0 0 1.9852 6.5406 -2.5344 H 0 0 0 0 0 0 0.1358 3.6927 -3.8747 H 0 0 0 0 0 0 1.1917 5.0273 -4.2609 H 0 0 0 0 0 0 -1.7370 4.9754 -4.3111 H 0 0 0 0 0 0 -0.6788 6.2308 -4.8899 H 0 0 0 0 0 0 -3.4031 6.8659 -3.4742 H 0 0 0 0 0 0 -1.6872 9.3415 -2.9068 H 0 0 0 0 0 0 -3.4385 9.2539 -3.4621 H 0 0 0 0 0 0 1.1294 3.0857 0.8915 H 0 0 0 0 0 0 0.6504 4.9204 -2.2098 N 0 3 0 0 0 0 1.3843 4.2824 -1.9150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 48 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 48 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03874038 > 13_R_25_15_9_14 > 15_R_48_13_17_16 > 15.7598 > 0.000103367 > 1 > 13_R_25_15_9_14 > 15_R_48_13_17_16 > 13_R_25_15_9_14 > 15_R_48_13_17_16 > ZINC03874038-2505 $$$$ ZINC03874124 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.8146 2.3592 -3.4138 C 0 0 0 0 0 0 3.6883 1.4636 -2.8911 C 0 0 2 0 0 0 2.8533 1.5080 -3.5934 H 0 0 0 0 0 0 3.2179 1.8762 -1.4819 C 0 0 0 0 0 0 2.7191 -0.4769 -1.0207 C 0 0 0 0 0 0 3.1979 -0.8217 -2.4449 C 0 0 1 0 0 0 2.3598 -0.7802 -3.1435 H 0 0 0 0 0 0 4.1822 0.1314 -2.8263 O 0 0 0 0 0 0 3.8325 -2.2126 -2.5245 C 0 0 0 0 0 0 1.6125 1.3019 0.3335 C 0 0 0 0 0 0 0.1600 0.7974 0.3958 C 0 0 1 0 0 0 0.1493 -0.2858 0.5321 H 0 0 0 0 0 0 -0.6682 1.4357 1.5287 C 0 0 0 0 0 0 -2.0433 0.9742 1.4811 N 0 0 0 0 0 0 -3.1094 1.6074 0.8334 C 0 0 0 0 0 0 -3.1445 2.8172 0.1069 C 0 0 0 0 0 0 -4.3477 3.2583 -0.4736 C 0 0 0 0 0 0 -5.5182 2.4919 -0.3303 C 0 0 0 0 0 0 -5.4856 1.2851 0.3936 C 0 0 0 0 0 0 -4.2883 0.8219 0.9854 C 0 0 0 0 0 0 -3.9224 -0.3288 1.7614 C 0 0 0 0 0 0 -2.5337 -0.2033 2.0535 C 0 0 0 0 0 0 -1.8697 -1.1912 2.8123 C 0 0 0 0 0 0 -2.5765 -2.3113 3.2869 C 0 0 0 0 0 0 -3.9474 -2.4475 3.0038 C 0 0 0 0 0 0 -4.6117 -1.4632 2.2479 C 0 0 0 0 0 0 -0.4232 1.0792 -0.8696 O 0 0 0 0 0 0 5.6870 2.3258 -2.7602 H 0 0 0 0 0 0 5.1363 2.0400 -4.4059 H 0 0 0 0 0 0 4.4934 3.3984 -3.4914 H 0 0 0 0 0 0 2.7933 2.8811 -1.5206 H 0 0 0 0 0 0 4.0677 1.9143 -0.7974 H 0 0 0 0 0 0 3.5415 -0.5932 -0.3120 H 0 0 0 0 0 0 1.9390 -1.1781 -0.7209 H 0 0 0 0 0 0 4.6962 -2.2958 -1.8639 H 0 0 0 0 0 0 3.1214 -2.9912 -2.2465 H 0 0 0 0 0 0 4.1738 -2.4265 -3.5381 H 0 0 0 0 0 0 1.6011 2.3905 0.4158 H 0 0 0 0 0 0 2.2059 0.9336 1.1725 H 0 0 0 0 0 0 -0.2495 1.1866 2.5048 H 0 0 0 0 0 0 -0.6593 2.5243 1.4627 H 0 0 0 0 0 0 -2.2561 3.4194 -0.0077 H 0 0 0 0 0 0 -4.3778 4.1873 -1.0250 H 0 0 0 0 0 0 -6.4450 2.8307 -0.7715 H 0 0 0 0 0 0 -6.3898 0.7037 0.5021 H 0 0 0 0 0 0 -0.8205 -1.0968 3.0451 H 0 0 0 0 0 0 -2.0720 -3.0656 3.8738 H 0 0 0 0 0 0 -4.4939 -3.3050 3.3705 H 0 0 0 0 0 0 -5.6658 -1.5730 2.0381 H 0 0 0 0 0 0 -1.3683 0.9531 -0.7870 H 0 0 0 0 0 0 2.2082 0.9167 -0.9693 N 0 3 0 0 0 0 1.3895 0.9680 -1.5751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03874124 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 11_R_27_10_13_12 > 38.7434 > 9.57444e-05 > 1 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 11_R_27_10_13_12 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 11_R_27_10_13_12 > ZINC03874124-2506 $$$$ ZINC03874125 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.9969 2.9837 -0.0269 C 0 0 0 0 0 0 -3.3379 1.8671 -0.8487 C 0 0 0 0 0 0 -4.3468 1.0294 -1.6623 C 0 0 2 0 0 0 -4.9518 1.7430 -2.2266 H 0 0 0 0 0 0 -5.3039 0.1830 -0.7705 C 0 0 0 0 0 0 -5.8810 -1.1672 -2.7171 C 0 0 0 0 0 0 -4.7985 -0.4831 -3.5993 C 0 0 0 0 0 0 -3.6751 0.0929 -2.7011 C 0 0 2 0 0 0 -2.9420 0.6332 -3.3038 H 0 0 0 0 0 0 -3.0136 -1.0900 -1.9527 C 0 0 0 0 0 0 -4.1078 -1.9301 -1.2328 C 0 0 1 0 0 0 -4.2336 -2.8509 -1.8074 H 0 0 0 0 0 0 -3.7972 -2.3773 0.2168 C 0 0 2 0 0 0 -3.6382 -1.5252 0.8736 H 0 0 0 0 0 0 -2.6032 -3.3226 0.2966 C 0 0 0 0 0 0 -2.8166 -4.6875 0.0139 C 0 0 0 0 0 0 -1.7324 -5.5755 0.0759 C 0 0 0 0 0 0 -0.4905 -5.1800 0.3900 N 0 0 0 0 0 0 -0.2584 -3.8871 0.6765 C 0 0 0 0 0 0 -1.2906 -2.9060 0.6485 C 0 0 0 0 0 0 -0.9719 -1.5633 0.9708 C 0 0 0 0 0 0 0.3390 -1.1772 1.2984 C 0 0 0 0 0 0 1.3579 -2.1556 1.3166 C 0 0 0 0 0 0 1.0485 -3.4918 1.0088 C 0 0 0 0 0 0 0.5291 0.1558 1.5788 O 0 0 0 0 0 0 1.8325 0.5883 1.9455 C 0 0 0 0 0 0 1.7796 2.0916 2.2220 C 0 0 0 0 0 0 -4.9832 -2.9972 0.6772 O 0 0 0 0 0 0 -4.5528 3.6730 -0.6640 H 0 0 0 0 0 0 -4.6826 2.5932 0.7250 H 0 0 0 0 0 0 -3.2414 3.5701 0.4987 H 0 0 0 0 0 0 -2.7490 1.2366 -0.1822 H 0 0 0 0 0 0 -2.6211 2.3281 -1.5309 H 0 0 0 0 0 0 -6.2924 0.6450 -0.7440 H 0 0 0 0 0 0 -4.9671 0.1638 0.2659 H 0 0 0 0 0 0 -6.8248 -0.6218 -2.7780 H 0 0 0 0 0 0 -6.0889 -2.1758 -3.0794 H 0 0 0 0 0 0 -5.2487 0.3050 -4.2061 H 0 0 0 0 0 0 -4.3787 -1.1995 -4.3082 H 0 0 0 0 0 0 -2.2667 -0.7162 -1.2561 H 0 0 0 0 0 0 -2.4615 -1.7228 -2.6502 H 0 0 0 0 0 0 -3.7904 -5.0758 -0.2527 H 0 0 0 0 0 0 -1.8633 -6.6270 -0.1377 H 0 0 0 0 0 0 -1.7024 -0.7745 0.9840 H 0 0 0 0 0 0 2.3801 -1.9100 1.5639 H 0 0 0 0 0 0 1.8262 -4.2406 1.0268 H 0 0 0 0 0 0 2.1722 0.0631 2.8398 H 0 0 0 0 0 0 2.5419 0.3889 1.1407 H 0 0 0 0 0 0 1.4544 2.6412 1.3387 H 0 0 0 0 0 0 1.0858 2.3159 3.0325 H 0 0 0 0 0 0 2.7611 2.4698 2.5086 H 0 0 0 0 0 0 -4.7558 -3.4907 1.4595 H 0 0 0 0 0 0 -5.4119 -1.2068 -1.3037 N 0 3 1 0 0 0 -6.0438 -1.7486 -0.7214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03874125 > 3_S_5_8_2_4 > 8_R_3_10_7_9 > 11_S_53_13_10_12 > 13_S_28_11_15_14 > 53_R_11_5_6_54 > 22.6839 > 7.11287e-05 > 1 > 3_S_5_8_2_4 > 8_R_3_10_7_9 > 11_S_53_13_10_12 > 13_S_28_11_15_14 > 53_R_11_5_6_54 > 3_S_5_8_2_4 > 8_R_3_10_7_9 > 11_S_53_13_10_12 > 13_S_28_11_15_14 > 53_R_11_5_6_54 > ZINC03874125-2507 $$$$ ZINC03874154 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.1162 12.9484 -5.5748 C 0 0 0 0 0 0 -1.3546 12.1730 -4.5187 C 0 0 0 0 0 0 -0.7594 12.8521 -3.4360 C 0 0 0 0 0 0 -0.0431 12.1333 -2.4596 C 0 0 0 0 0 0 0.0788 10.7336 -2.5592 C 0 0 0 0 0 0 -0.5196 10.0507 -3.6390 C 0 0 0 0 0 0 -1.2296 10.7718 -4.6189 C 0 0 0 0 0 0 -0.3884 8.2950 -3.7979 S 0 0 0 0 0 0 -0.2146 7.6032 -2.1300 C 0 0 0 0 0 0 -0.3148 6.0709 -2.1808 C 0 0 2 0 0 0 -1.2970 5.7990 -2.5728 H 0 0 0 0 0 0 -0.0684 5.3815 -0.8278 C 0 0 0 0 0 0 1.1708 3.3547 -0.0873 C 0 0 0 0 0 0 1.5462 1.9144 -0.4789 C 0 0 0 0 0 0 0.3591 1.0948 -0.7248 N 0 0 0 0 0 0 -0.6091 1.6767 -1.6554 C 0 0 0 0 0 0 -0.9952 3.1068 -1.2457 C 0 0 0 0 0 0 0.2503 -0.1786 -0.2689 C 0 0 0 0 0 0 1.3906 -1.0095 -0.1654 C 0 0 0 0 0 0 1.2768 -2.3305 0.3095 C 0 0 0 0 0 0 0.0213 -2.8381 0.6899 C 0 0 0 0 0 0 -1.1201 -2.0216 0.5933 C 0 0 0 0 0 0 -1.0064 -0.7012 0.1166 C 0 0 0 0 0 0 0.6697 5.5766 -3.0720 O 0 0 0 0 0 0 -1.4371 13.2836 -6.3592 H 0 0 0 0 0 0 -2.8910 12.3324 -6.0322 H 0 0 0 0 0 0 -2.5984 13.8257 -5.1421 H 0 0 0 0 0 0 -0.8446 13.9270 -3.3540 H 0 0 0 0 0 0 0.4178 12.6608 -1.6369 H 0 0 0 0 0 0 0.6439 10.2060 -1.8080 H 0 0 0 0 0 0 -1.6790 10.2472 -5.4498 H 0 0 0 0 0 0 -0.9966 8.0181 -1.4918 H 0 0 0 0 0 0 0.7447 7.9155 -1.7150 H 0 0 0 0 0 0 -0.9063 5.5221 -0.1424 H 0 0 0 0 0 0 0.7985 5.8497 -0.3577 H 0 0 0 0 0 0 0.7248 3.3594 0.9091 H 0 0 0 0 0 0 2.0789 3.9574 -0.0319 H 0 0 0 0 0 0 2.1537 1.4839 0.3197 H 0 0 0 0 0 0 2.1681 1.9111 -1.3761 H 0 0 0 0 0 0 -0.1612 1.6829 -2.6509 H 0 0 0 0 0 0 -1.5054 1.0619 -1.7469 H 0 0 0 0 0 0 -1.5716 3.0805 -0.3191 H 0 0 0 0 0 0 -1.6440 3.5344 -2.0110 H 0 0 0 0 0 0 2.3660 -0.6574 -0.4658 H 0 0 0 0 0 0 2.1539 -2.9582 0.3778 H 0 0 0 0 0 0 -0.0660 -3.8526 1.0540 H 0 0 0 0 0 0 -2.0845 -2.4098 0.8885 H 0 0 0 0 0 0 -1.8993 -0.0972 0.0719 H 0 0 0 0 0 0 0.6665 6.1493 -3.8388 H 0 0 0 0 0 0 0.2158 3.9447 -1.0577 N 0 3 0 0 0 0 0.6907 3.9726 -1.9575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03874154 > 10_S_24_9_12_11 > 36.569 > 6.04101e-05 > 1 > 10_S_24_9_12_11 > 10_S_24_9_12_11 > ZINC03874154-2508 $$$$ ZINC03874298 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.1735 -0.1551 -5.0147 C 0 0 0 0 0 0 3.4493 0.3195 -3.7712 C 0 0 0 0 0 0 2.5479 -0.5344 -3.1080 C 0 0 0 0 0 0 1.8731 -0.0901 -1.9555 C 0 0 0 0 0 0 2.0862 1.2119 -1.4459 C 0 0 0 0 0 0 2.9926 2.0638 -2.1231 C 0 0 0 0 0 0 3.6675 1.6195 -3.2766 C 0 0 0 0 0 0 1.3275 1.6454 -0.1906 C 0 0 0 0 0 0 1.8407 0.8749 1.0417 C 0 0 0 0 0 0 1.1104 1.2758 2.3386 C 0 0 0 0 0 0 0.6701 3.5213 1.4265 C 0 0 0 0 0 0 1.4080 3.1565 0.1223 C 0 0 0 0 0 0 0.5234 3.1511 3.8619 C 0 0 0 0 0 0 1.3470 2.7678 5.1037 C 0 0 0 0 0 0 0.7255 3.2734 6.4240 C 0 0 0 0 0 0 1.5592 2.9028 7.6605 C 0 0 0 0 0 0 2.6089 2.2805 7.5006 O 0 0 0 0 0 0 1.0492 3.3219 8.9976 C 0 0 0 0 0 0 -0.1610 4.0431 9.1521 C 0 0 0 0 0 0 -0.6074 4.4206 10.4350 C 0 0 0 0 0 0 0.1452 4.0845 11.5747 C 0 0 0 0 0 0 1.3475 3.3693 11.4331 C 0 0 0 0 0 0 1.7968 2.9903 10.1523 C 0 0 0 0 0 0 -0.2876 4.4493 12.8030 F 0 0 0 0 0 0 -0.0402 1.3383 -0.3339 O 0 0 0 0 0 0 3.5871 0.0762 -5.9044 H 0 0 0 0 0 0 5.1462 0.3286 -5.1102 H 0 0 0 0 0 0 4.3380 -1.2328 -4.9840 H 0 0 0 0 0 0 2.3704 -1.5333 -3.4824 H 0 0 0 0 0 0 1.1866 -0.7642 -1.4625 H 0 0 0 0 0 0 3.1922 3.0696 -1.7897 H 0 0 0 0 0 0 4.3541 2.2822 -3.7851 H 0 0 0 0 0 0 1.7262 -0.1997 0.8880 H 0 0 0 0 0 0 2.9133 1.0422 1.1546 H 0 0 0 0 0 0 1.5529 0.7223 3.1664 H 0 0 0 0 0 0 0.0657 0.9624 2.2834 H 0 0 0 0 0 0 0.7918 4.5897 1.6119 H 0 0 0 0 0 0 -0.4021 3.3489 1.3112 H 0 0 0 0 0 0 2.4496 3.4633 0.2259 H 0 0 0 0 0 0 0.9976 3.7359 -0.7071 H 0 0 0 0 0 0 0.3951 4.2354 3.8681 H 0 0 0 0 0 0 -0.4810 2.7260 3.9179 H 0 0 0 0 0 0 1.4547 1.6843 5.1717 H 0 0 0 0 0 0 2.3574 3.1714 5.0118 H 0 0 0 0 0 0 0.6227 4.3585 6.3995 H 0 0 0 0 0 0 -0.2732 2.8546 6.5506 H 0 0 0 0 0 0 -0.7678 4.3205 8.3040 H 0 0 0 0 0 0 -1.5299 4.9702 10.5546 H 0 0 0 0 0 0 1.9226 3.1132 12.3112 H 0 0 0 0 0 0 2.7242 2.4404 10.0643 H 0 0 0 0 0 0 -0.2403 1.3418 -1.2641 H 0 0 0 0 0 0 1.1805 2.7433 2.5894 N 0 3 0 0 0 0 2.1587 2.9808 2.6847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 52 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03874298 > 42.2515 > 0.000105241 > 1 > ZINC03874298-2509 $$$$ ZINC03874691 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.1936 4.8660 2.7755 C 0 0 0 0 0 0 -1.7117 4.8021 2.3735 C 0 0 0 0 0 0 -1.9525 4.7485 -0.1023 C 0 0 0 0 0 0 -1.7720 3.8828 -1.3637 C 0 0 0 0 0 0 -0.3171 3.4165 -1.5206 C 0 0 0 0 0 0 0.1461 2.6938 -0.2463 C 0 0 2 0 0 0 -0.4445 1.7856 -0.1100 H 0 0 0 0 0 0 -0.0671 3.5913 0.9892 C 0 0 0 0 0 0 1.5252 2.3914 -0.3305 O 0 0 0 0 0 0 1.9217 1.1720 -0.7444 C 0 0 0 0 0 0 1.1509 0.2937 -1.1328 O 0 0 0 0 0 0 3.4522 0.9941 -0.6654 C 0 0 0 0 0 0 3.9888 1.2666 0.7401 C 0 0 0 0 0 0 3.5139 0.5500 1.8640 C 0 0 0 0 0 0 4.0184 0.8252 3.1497 C 0 0 0 0 0 0 5.0013 1.8173 3.3236 C 0 0 0 0 0 0 5.4828 2.5314 2.2104 C 0 0 0 0 0 0 4.9798 2.2562 0.9241 C 0 0 0 0 0 0 3.9889 -0.3088 -1.2620 C 0 0 0 0 0 0 3.5630 -1.5761 -0.7978 C 0 0 0 0 0 0 4.0873 -2.7560 -1.3598 C 0 0 0 0 0 0 5.0461 -2.6823 -2.3870 C 0 0 0 0 0 0 5.4809 -1.4272 -2.8514 C 0 0 0 0 0 0 4.9560 -0.2468 -2.2905 C 0 0 0 0 0 0 -3.3017 5.3592 3.7432 H 0 0 0 0 0 0 -3.7969 5.4350 2.0680 H 0 0 0 0 0 0 -3.6316 3.8718 2.8741 H 0 0 0 0 0 0 -1.1694 4.3263 3.1931 H 0 0 0 0 0 0 -1.2979 5.8084 2.2814 H 0 0 0 0 0 0 -3.0058 5.0163 -0.0104 H 0 0 0 0 0 0 -1.4038 5.6864 -0.2132 H 0 0 0 0 0 0 -2.4327 3.0150 -1.3199 H 0 0 0 0 0 0 -2.0745 4.4470 -2.2478 H 0 0 0 0 0 0 0.3287 4.2733 -1.7203 H 0 0 0 0 0 0 -0.2261 2.7535 -2.3829 H 0 0 0 0 0 0 0.2343 3.0375 1.8805 H 0 0 0 0 0 0 0.5846 4.4657 0.9310 H 0 0 0 0 0 0 3.8437 1.7903 -1.2983 H 0 0 0 0 0 0 2.7688 -0.2233 1.7491 H 0 0 0 0 0 0 3.6625 0.2653 4.0030 H 0 0 0 0 0 0 5.3978 2.0203 4.3085 H 0 0 0 0 0 0 6.2487 3.2826 2.3426 H 0 0 0 0 0 0 5.3701 2.8044 0.0784 H 0 0 0 0 0 0 2.8251 -1.6562 -0.0144 H 0 0 0 0 0 0 3.7548 -3.7201 -1.0023 H 0 0 0 0 0 0 5.4501 -3.5881 -2.8165 H 0 0 0 0 0 0 6.2214 -1.3714 -3.6366 H 0 0 0 0 0 0 5.3094 0.7068 -2.6551 H 0 0 0 0 0 0 -1.4849 4.0330 1.1198 N 0 3 1 0 0 0 -2.0407 3.1913 1.2015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03874691 > 6_R_9_8_5_7 > 49_S_8_3_2_50 > 65.6155 > 0.000110706 > 1 > 6_R_9_8_5_7 > 49_S_8_3_2_50 > 6_R_9_8_5_7 > 49_S_8_3_2_50 > ZINC03874691-2510 $$$$ ZINC03877724 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -5.6295 -0.7893 3.4580 C 0 0 0 0 0 0 -5.0071 0.0050 2.5734 C 0 0 0 0 0 0 -3.6013 -0.2291 2.0483 C 0 0 1 0 0 0 -3.2403 -1.1424 2.5267 H 0 0 0 0 0 0 -3.5761 -0.4502 0.5057 C 0 0 0 0 0 0 -2.7482 1.7746 0.0449 C 0 0 0 0 0 0 -2.9018 2.1500 1.5425 C 0 0 0 0 0 0 -2.6177 0.9121 2.4248 C 0 0 2 0 0 0 -2.6893 1.1623 3.4856 H 0 0 0 0 0 0 -1.1880 0.4399 2.0742 C 0 0 0 0 0 0 -1.1659 -0.0650 0.6014 C 0 0 2 0 0 0 -1.1876 -1.1549 0.6553 H 0 0 0 0 0 0 0.1254 0.2580 -0.2007 C 0 0 1 0 0 0 0.9504 -0.2472 0.3026 H 0 0 0 0 0 0 0.0192 -0.2831 -1.6252 C 0 0 0 0 0 0 -0.3852 0.5835 -2.6656 C 0 0 0 0 0 0 -0.5337 0.0685 -3.9615 C 0 0 0 0 0 0 -0.3690 -1.2303 -4.2425 N 0 0 0 0 0 0 0.0220 -2.0805 -3.2764 C 0 0 0 0 0 0 0.2287 -1.6535 -1.9330 C 0 0 0 0 0 0 0.6345 -2.5982 -0.9552 C 0 0 0 0 0 0 0.8165 -3.9493 -1.3020 C 0 0 0 0 0 0 0.5999 -4.3724 -2.6234 C 0 0 0 0 0 0 0.2038 -3.4371 -3.5950 C 0 0 0 0 0 0 0.3608 1.6603 -0.1697 O 0 0 0 0 0 0 1.6205 2.1166 -0.1057 C 0 0 0 0 0 0 2.6202 1.4043 -0.0509 O 0 0 0 0 0 0 1.6781 3.6201 -0.1039 C 0 0 0 0 0 0 2.8405 4.2814 -0.8173 C 0 0 0 0 0 0 2.7868 4.2849 0.6878 C 0 0 0 0 0 0 -5.1577 -1.6719 3.8669 H 0 0 0 0 0 0 -6.6332 -0.5669 3.7946 H 0 0 0 0 0 0 -5.5337 0.8745 2.2046 H 0 0 0 0 0 0 -4.5149 -0.1366 0.0444 H 0 0 0 0 0 0 -3.4766 -1.5134 0.2788 H 0 0 0 0 0 0 -1.9831 2.3873 -0.4297 H 0 0 0 0 0 0 -3.6710 2.0065 -0.4904 H 0 0 0 0 0 0 -3.9020 2.5400 1.7374 H 0 0 0 0 0 0 -2.2168 2.9608 1.7976 H 0 0 0 0 0 0 -0.8677 -0.3553 2.7503 H 0 0 0 0 0 0 -0.4829 1.2581 2.2320 H 0 0 0 0 0 0 -0.5312 1.6443 -2.5130 H 0 0 0 0 0 0 -0.8171 0.7078 -4.7860 H 0 0 0 0 0 0 0.8391 -2.3313 0.0693 H 0 0 0 0 0 0 1.1382 -4.6686 -0.5587 H 0 0 0 0 0 0 0.7463 -5.4093 -2.8958 H 0 0 0 0 0 0 0.0453 -3.7573 -4.6146 H 0 0 0 0 0 0 0.7246 4.1427 -0.1407 H 0 0 0 0 0 0 3.5917 3.6474 -1.2869 H 0 0 0 0 0 0 2.6493 5.2240 -1.3264 H 0 0 0 0 0 0 2.5600 5.2299 1.1773 H 0 0 0 0 0 0 3.5036 3.6540 1.2121 H 0 0 0 0 0 0 -2.4437 0.3180 -0.0900 N 0 3 1 0 0 0 -2.3687 0.0843 -1.0739 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03877724 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_R_53_13_10_12 > 13_R_25_11_15_14 > 53_R_11_5_6_54 > 43.323 > 9.60582e-05 > 1 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_R_53_13_10_12 > 13_R_25_11_15_14 > 53_R_11_5_6_54 > 3_R_5_8_2_4 > 8_R_3_10_7_9 > 11_R_53_13_10_12 > 13_R_25_11_15_14 > 53_R_11_5_6_54 > ZINC03877724-2511 $$$$ ZINC03878255 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.8775 1.1940 0.9176 C 0 0 0 0 0 0 -4.4968 2.4522 0.1973 C 0 0 0 0 0 0 -5.3560 3.4272 -0.2459 C 0 0 0 0 0 0 -4.6324 4.4441 -0.8710 N 0 0 0 0 0 0 -3.2818 4.1236 -0.8441 C 0 0 0 0 0 0 -3.1773 2.8723 -0.1732 C 0 0 0 0 0 0 -1.8842 2.3204 -0.0143 C 0 0 0 0 0 0 -0.7273 2.9730 -0.5010 C 0 0 0 0 0 0 -0.8666 4.2140 -1.1667 C 0 0 0 0 0 0 -2.1408 4.7877 -1.3361 C 0 0 0 0 0 0 0.5993 2.3318 -0.2995 C 0 0 0 0 0 0 0.7679 1.2704 0.3076 O 0 0 0 0 0 0 1.6247 3.0493 -0.7886 O 0 0 0 0 0 0 2.9475 2.5304 -0.7673 C 0 0 0 0 0 0 3.6140 2.6704 0.6241 C 0 0 0 0 0 0 3.9176 0.3232 1.3915 C 0 0 0 0 0 0 3.2367 2.0601 2.9947 C 0 0 0 0 0 0 -5.2021 5.6466 -1.4657 C 0 0 0 0 0 0 -5.8286 5.3679 -2.8226 C 0 0 0 0 0 0 -5.0640 4.7873 -3.8578 C 0 0 0 0 0 0 -5.6476 4.5332 -5.1141 C 0 0 0 0 0 0 -6.9976 4.8611 -5.3431 C 0 0 0 0 0 0 -7.7635 5.4435 -4.3152 C 0 0 0 0 0 0 -7.1805 5.6974 -3.0585 C 0 0 0 0 0 0 -6.8483 3.4674 -0.1263 C 0 0 0 0 0 0 -5.3769 1.4166 1.8608 H 0 0 0 0 0 0 -5.5582 0.5894 0.3176 H 0 0 0 0 0 0 -4.0081 0.5778 1.1445 H 0 0 0 0 0 0 -1.7992 1.3683 0.4880 H 0 0 0 0 0 0 -0.0074 4.7405 -1.5585 H 0 0 0 0 0 0 -2.2447 5.7315 -1.8501 H 0 0 0 0 0 0 2.9702 1.5015 -1.1295 H 0 0 0 0 0 0 3.5198 3.1153 -1.4881 H 0 0 0 0 0 0 4.6999 2.6496 0.5163 H 0 0 0 0 0 0 3.3748 3.6603 1.0178 H 0 0 0 0 0 0 4.9836 0.4280 1.6012 H 0 0 0 0 0 0 3.5195 -0.4457 2.0562 H 0 0 0 0 0 0 3.8069 -0.0474 0.3718 H 0 0 0 0 0 0 2.6073 2.9397 3.1401 H 0 0 0 0 0 0 2.8643 1.2834 3.6650 H 0 0 0 0 0 0 4.2524 2.3146 3.3028 H 0 0 0 0 0 0 -5.9379 6.0655 -0.7789 H 0 0 0 0 0 0 -4.4276 6.4046 -1.5787 H 0 0 0 0 0 0 -4.0287 4.5292 -3.6902 H 0 0 0 0 0 0 -5.0605 4.0857 -5.9029 H 0 0 0 0 0 0 -7.4458 4.6664 -6.3069 H 0 0 0 0 0 0 -8.7993 5.6960 -4.4917 H 0 0 0 0 0 0 -7.7787 6.1448 -2.2779 H 0 0 0 0 0 0 -7.3164 3.4574 -1.1109 H 0 0 0 0 0 0 -7.2284 2.6070 0.4240 H 0 0 0 0 0 0 -7.1776 4.3634 0.3992 H 0 0 0 0 0 0 3.1987 1.6067 1.5837 N 0 3 0 0 0 0 2.2182 1.4085 1.3786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 52 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 52 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03878255 > 29.6089 > 9.0251e-05 > 1 > ZINC03878255-2512 $$$$ ZINC03878959 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.2191 6.2157 -2.2511 C 0 0 0 0 0 0 -1.5148 5.7388 -1.9778 C 0 0 0 0 0 0 -1.7073 4.3973 -1.5946 C 0 0 0 0 0 0 -0.6056 3.5216 -1.4787 C 0 0 0 0 0 0 0.6916 4.0062 -1.7614 C 0 0 0 0 0 0 0.8838 5.3476 -2.1451 C 0 0 0 0 0 0 -0.7995 2.2379 -1.0967 N 0 0 0 0 0 0 0.0120 1.7117 0.0058 C 0 0 0 0 0 0 -0.8886 1.2620 1.1668 C 0 0 1 0 0 0 -1.5419 0.4529 0.8348 H 0 0 0 0 0 0 -0.1304 0.8566 2.4396 C 0 0 0 0 0 0 -0.4336 1.3115 4.8666 C 0 0 0 0 0 0 -1.4883 1.5235 5.9673 C 0 0 0 0 0 0 -2.3635 0.2755 6.1482 C 0 0 0 0 0 0 -2.9861 -0.1331 4.8059 C 0 0 0 0 0 0 -1.9055 -0.3220 3.7271 C 0 0 0 0 0 0 -1.6789 2.3844 1.4970 O 0 0 0 0 0 0 -1.4482 1.3248 -1.8515 C 0 0 0 0 0 0 -2.8442 1.1584 -1.7251 C 0 0 0 0 0 0 -3.5151 0.1869 -2.4931 C 0 0 0 0 0 0 -2.7937 -0.6253 -3.3890 C 0 0 0 0 0 0 -1.4008 -0.4642 -3.5171 C 0 0 0 0 0 0 -0.7295 0.5071 -2.7492 C 0 0 0 0 0 0 -0.0724 7.2441 -2.5515 H 0 0 0 0 0 0 -2.3631 6.4020 -2.0696 H 0 0 0 0 0 0 -2.7107 4.0504 -1.3993 H 0 0 0 0 0 0 1.5482 3.3514 -1.7027 H 0 0 0 0 0 0 1.8774 5.7100 -2.3670 H 0 0 0 0 0 0 0.6212 0.8767 -0.3457 H 0 0 0 0 0 0 0.7140 2.4686 0.3617 H 0 0 0 0 0 0 0.3408 -0.1224 2.3361 H 0 0 0 0 0 0 0.6758 1.5746 2.6017 H 0 0 0 0 0 0 0.2879 0.5542 5.1792 H 0 0 0 0 0 0 0.1228 2.2402 4.7268 H 0 0 0 0 0 0 -2.1173 2.3810 5.7203 H 0 0 0 0 0 0 -0.9983 1.7718 6.9107 H 0 0 0 0 0 0 -3.1469 0.4683 6.8836 H 0 0 0 0 0 0 -1.7652 -0.5455 6.5478 H 0 0 0 0 0 0 -3.7038 0.6249 4.4862 H 0 0 0 0 0 0 -3.5566 -1.0557 4.9283 H 0 0 0 0 0 0 -2.3888 -0.5616 2.7789 H 0 0 0 0 0 0 -1.2720 -1.1741 3.9807 H 0 0 0 0 0 0 -1.8066 2.8324 0.6590 H 0 0 0 0 0 0 -3.4110 1.7755 -1.0443 H 0 0 0 0 0 0 -4.5853 0.0687 -2.4021 H 0 0 0 0 0 0 -3.3095 -1.3656 -3.9851 H 0 0 0 0 0 0 -0.8480 -1.0800 -4.2122 H 0 0 0 0 0 0 0.3375 0.6303 -2.8649 H 0 0 0 0 0 0 -1.0688 0.9000 3.5869 N 0 3 0 0 0 0 -1.6843 1.6573 3.2913 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 49 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03878959 > 9_S_17_11_8_10 > 30.487 > 0.00011067 > 1 > 9_S_17_11_8_10 > 9_S_17_11_8_10 > ZINC03878959-2513 $$$$ ZINC03878960 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.0263 1.1684 0.2145 C 0 0 0 0 0 0 0.2366 0.1551 1.1554 C 0 0 0 0 0 0 1.4591 -0.5428 1.1175 C 0 0 0 0 0 0 2.4303 -0.2321 0.1406 C 0 0 0 0 0 0 2.1563 0.7817 -0.8056 C 0 0 0 0 0 0 0.9329 1.4787 -0.7679 C 0 0 0 0 0 0 3.6105 -0.8985 0.1355 N 0 0 0 0 0 0 4.8534 -0.1160 0.0915 C 0 0 0 0 0 0 4.9672 0.8205 1.3087 C 0 0 2 0 0 0 4.1700 1.5656 1.2755 H 0 0 0 0 0 0 6.3336 1.5065 1.4564 C 0 0 0 0 0 0 5.8132 3.3146 3.0874 C 0 0 0 0 0 0 5.8224 3.6740 4.5834 C 0 0 0 0 0 0 7.2488 3.6514 5.1500 C 0 0 0 0 0 0 7.9092 2.2949 4.8666 C 0 0 0 0 0 0 7.8633 1.9539 3.3665 C 0 0 0 0 0 0 4.7827 0.0146 2.4531 O 0 0 0 0 0 0 3.7176 -2.2454 0.0184 C 0 0 0 0 0 0 4.5714 -2.9893 0.8661 C 0 0 0 0 0 0 4.6714 -4.3878 0.7303 C 0 0 0 0 0 0 3.9210 -5.0570 -0.2544 C 0 0 0 0 0 0 3.0700 -4.3254 -1.1034 C 0 0 0 0 0 0 2.9698 -2.9275 -0.9675 C 0 0 0 0 0 0 -0.9694 1.6969 0.2377 H 0 0 0 0 0 0 -0.5047 -0.0943 1.9013 H 0 0 0 0 0 0 1.6405 -1.3257 1.8399 H 0 0 0 0 0 0 2.8663 1.0196 -1.5832 H 0 0 0 0 0 0 0.7229 2.2437 -1.5019 H 0 0 0 0 0 0 5.7193 -0.7795 0.0471 H 0 0 0 0 0 0 4.8935 0.4612 -0.8333 H 0 0 0 0 0 0 7.1113 0.7675 1.2547 H 0 0 0 0 0 0 6.4669 2.3058 0.7253 H 0 0 0 0 0 0 6.3239 4.0916 2.5153 H 0 0 0 0 0 0 4.7812 3.2924 2.7347 H 0 0 0 0 0 0 5.1937 2.9753 5.1387 H 0 0 0 0 0 0 5.3807 4.6609 4.7329 H 0 0 0 0 0 0 7.2305 3.8442 6.2243 H 0 0 0 0 0 0 7.8400 4.4545 4.7060 H 0 0 0 0 0 0 7.4072 1.5144 5.4417 H 0 0 0 0 0 0 8.9436 2.3070 5.2150 H 0 0 0 0 0 0 8.2844 0.9579 3.2175 H 0 0 0 0 0 0 8.4893 2.6495 2.8043 H 0 0 0 0 0 0 4.0997 -0.6056 2.1920 H 0 0 0 0 0 0 5.1549 -2.5040 1.6329 H 0 0 0 0 0 0 5.3226 -4.9509 1.3833 H 0 0 0 0 0 0 3.9962 -6.1307 -0.3585 H 0 0 0 0 0 0 2.4920 -4.8364 -1.8601 H 0 0 0 0 0 0 2.3118 -2.3823 -1.6290 H 0 0 0 0 0 0 6.4708 2.0018 2.8474 N 0 3 0 0 0 0 5.9310 1.2967 3.3483 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 49 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03878960 > 9_R_17_11_8_10 > 30.2048 > 8.83657e-05 > 1 > 9_R_17_11_8_10 > 9_R_17_11_8_10 > ZINC03878960-2514 $$$$ ZINC03879799 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.0244 11.2559 -6.1881 C 0 0 0 0 0 0 -0.5708 9.8552 -5.9813 C 0 0 0 0 0 0 -0.3171 8.9461 -7.1931 C 0 0 0 0 0 0 -0.0683 9.2202 -4.6908 C 0 0 0 0 0 0 -0.9745 8.9171 -3.6535 C 0 0 0 0 0 0 -0.5170 8.3362 -2.4558 C 0 0 0 0 0 0 0.8544 8.0482 -2.2869 C 0 0 0 0 0 0 1.7650 8.3595 -3.3191 C 0 0 0 0 0 0 1.3036 8.9405 -4.5152 C 0 0 0 0 0 0 1.3491 7.3983 -1.0098 C 0 0 0 0 0 0 2.4605 5.3703 -0.1464 C 0 0 0 0 0 0 2.8220 3.9059 -0.4519 C 0 0 0 0 0 0 1.6362 3.1086 -0.7686 N 0 0 0 0 0 0 0.7492 3.6873 -1.7803 C 0 0 0 0 0 0 0.3907 5.1475 -1.4598 C 0 0 0 0 0 0 1.4774 1.8405 -0.3137 C 0 0 0 0 0 0 0.1910 1.3372 -0.0146 C 0 0 0 0 0 0 0.0255 0.0209 0.4599 C 0 0 0 0 0 0 1.1409 -0.8265 0.6468 C 0 0 0 0 0 0 2.4269 -0.3228 0.3481 C 0 0 0 0 0 0 2.5938 0.9939 -0.1247 C 0 0 0 0 0 0 0.9663 -2.2074 1.1446 N 0 3 0 0 0 0 -0.1727 -2.5928 1.3851 O 0 0 0 0 0 0 1.9692 -2.8969 1.2939 O 0 5 0 0 0 0 1.1083 11.2252 -6.3004 H 0 0 0 0 0 0 -0.3846 11.7276 -7.0822 H 0 0 0 0 0 0 -0.2036 11.9064 -5.3431 H 0 0 0 0 0 0 -1.6518 9.9781 -5.8949 H 0 0 0 0 0 0 0.7472 8.7832 -7.3633 H 0 0 0 0 0 0 -0.7865 7.9715 -7.0567 H 0 0 0 0 0 0 -0.7309 9.3828 -8.1027 H 0 0 0 0 0 0 -2.0268 9.1373 -3.7721 H 0 0 0 0 0 0 -1.2329 8.1220 -1.6745 H 0 0 0 0 0 0 2.8235 8.1697 -3.2097 H 0 0 0 0 0 0 2.0069 9.1813 -5.3006 H 0 0 0 0 0 0 0.6301 7.5436 -0.2010 H 0 0 0 0 0 0 2.2627 7.9137 -0.7072 H 0 0 0 0 0 0 1.9280 5.4239 0.8054 H 0 0 0 0 0 0 3.3779 5.9492 -0.0262 H 0 0 0 0 0 0 3.3438 3.4898 0.4125 H 0 0 0 0 0 0 3.5194 3.8486 -1.2898 H 0 0 0 0 0 0 1.2554 3.6321 -2.7460 H 0 0 0 0 0 0 -0.1645 3.1043 -1.9030 H 0 0 0 0 0 0 -0.2550 5.1851 -0.5805 H 0 0 0 0 0 0 -0.1860 5.5547 -2.2914 H 0 0 0 0 0 0 -0.6891 1.9526 -0.1239 H 0 0 0 0 0 0 -0.9676 -0.3413 0.6860 H 0 0 0 0 0 0 3.2948 -0.9539 0.4789 H 0 0 0 0 0 0 3.5940 1.3289 -0.3558 H 0 0 0 0 0 0 1.6160 5.9543 -1.2183 N 0 3 0 0 0 0 2.1548 5.8883 -2.0695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 50 51 1 0 0 0 M CHG 3 22 1 24 -1 50 1 M END > ZINC03879799 > 45.1234 > 5.92471e-05 > 1 > ZINC03879799-2515 $$$$ ZINC03879811 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.7253 4.2784 1.4934 C 0 0 0 0 0 0 1.1696 3.7625 0.1577 C 0 0 0 0 0 0 1.8199 4.4710 -1.0399 C 0 0 0 0 0 0 1.2973 2.2488 0.0474 C 0 0 0 0 0 0 0.1425 1.4472 -0.0564 C 0 0 0 0 0 0 0.2561 0.0477 -0.1583 C 0 0 0 0 0 0 1.5189 -0.5766 -0.1585 C 0 0 0 0 0 0 2.6790 0.2308 -0.0542 C 0 0 0 0 0 0 2.5653 1.6309 0.0478 C 0 0 0 0 0 0 1.5341 -1.9505 -0.2615 O 0 0 0 0 0 0 2.7892 -2.6095 -0.2760 C 0 0 0 0 0 0 2.4841 -4.1081 -0.4034 C 0 0 1 0 0 0 1.7521 -4.2582 -1.1995 H 0 0 0 0 0 0 3.7359 -4.9656 -0.6570 C 0 0 0 0 0 0 4.5848 -7.1545 0.1656 C 0 0 0 0 0 0 4.1489 -8.5601 0.6106 C 0 0 0 0 0 0 3.4167 -9.2579 -0.4474 N 0 0 0 0 0 0 2.2971 -8.5091 -1.0192 C 0 0 0 0 0 0 2.7261 -7.0980 -1.4576 C 0 0 0 0 0 0 3.6458 -10.5610 -0.7481 C 0 0 0 0 0 0 2.5709 -11.4414 -1.0145 C 0 0 0 0 0 0 2.8100 -12.7934 -1.3282 C 0 0 0 0 0 0 4.1275 -13.2832 -1.3824 C 0 0 0 0 0 0 5.2052 -12.4177 -1.1211 C 0 0 0 0 0 0 4.9659 -11.0661 -0.8055 C 0 0 0 0 0 0 1.9405 -4.5611 0.8238 O 0 0 0 0 0 0 2.7933 4.0831 1.5912 H 0 0 0 0 0 0 1.5774 5.3544 1.5902 H 0 0 0 0 0 0 1.2219 3.8019 2.3352 H 0 0 0 0 0 0 0.1068 4.0094 0.1368 H 0 0 0 0 0 0 2.8932 4.2867 -1.0866 H 0 0 0 0 0 0 1.3829 4.1298 -1.9790 H 0 0 0 0 0 0 1.6734 5.5501 -0.9839 H 0 0 0 0 0 0 -0.8382 1.9012 -0.0587 H 0 0 0 0 0 0 -0.6396 -0.5507 -0.2376 H 0 0 0 0 0 0 3.6715 -0.1909 -0.0489 H 0 0 0 0 0 0 3.4586 2.2334 0.1270 H 0 0 0 0 0 0 3.3683 -2.2730 -1.1380 H 0 0 0 0 0 0 3.3639 -2.3993 0.6284 H 0 0 0 0 0 0 4.1127 -4.8393 -1.6737 H 0 0 0 0 0 0 4.5270 -4.6197 0.0112 H 0 0 0 0 0 0 5.3556 -7.2320 -0.6034 H 0 0 0 0 0 0 5.0319 -6.6347 1.0147 H 0 0 0 0 0 0 3.4962 -8.4883 1.4827 H 0 0 0 0 0 0 5.0170 -9.1283 0.9474 H 0 0 0 0 0 0 1.4952 -8.4541 -0.2804 H 0 0 0 0 0 0 1.8853 -9.0321 -1.8845 H 0 0 0 0 0 0 1.8452 -6.5404 -1.7775 H 0 0 0 0 0 0 3.3853 -7.1716 -2.3246 H 0 0 0 0 0 0 1.5472 -11.1026 -0.9637 H 0 0 0 0 0 0 1.9806 -13.4583 -1.5232 H 0 0 0 0 0 0 4.3108 -14.3214 -1.6228 H 0 0 0 0 0 0 6.2179 -12.7925 -1.1657 H 0 0 0 0 0 0 5.8164 -10.4263 -0.6279 H 0 0 0 0 0 0 1.2965 -3.9118 1.1012 H 0 0 0 0 0 0 3.4298 -6.3860 -0.3609 N 0 3 0 0 0 0 2.7631 -6.2989 0.4027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 56 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03879811 > 12_R_26_11_14_13 > 37.4557 > 8.16274e-05 > 1 > 12_R_26_11_14_13 > 12_R_26_11_14_13 > ZINC03879811-2516 $$$$ ZINC03879853 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.9879 9.8523 -6.1777 C 0 0 0 0 0 0 -0.5690 9.8065 -5.8279 N 0 0 0 0 0 0 0.3024 10.4505 -6.8096 C 0 0 0 0 0 0 -0.1054 9.2468 -4.6823 C 0 0 0 0 0 0 -0.9823 8.9410 -3.6147 C 0 0 0 0 0 0 -0.5038 8.3549 -2.4273 C 0 0 0 0 0 0 0.8668 8.0559 -2.2855 C 0 0 0 0 0 0 1.7535 8.3660 -3.3369 C 0 0 0 0 0 0 1.2697 8.9535 -4.5216 C 0 0 0 0 0 0 1.3845 7.4002 -1.0193 C 0 0 0 0 0 0 2.4890 5.3631 -0.1689 C 0 0 0 0 0 0 2.8323 3.8948 -0.4763 C 0 0 0 0 0 0 1.6345 3.1080 -0.7736 N 0 0 0 0 0 0 0.7378 3.6927 -1.7731 C 0 0 0 0 0 0 0.3981 5.1570 -1.4506 C 0 0 0 0 0 0 1.4717 1.8418 -0.3149 C 0 0 0 0 0 0 0.1856 1.3501 0.0044 C 0 0 0 0 0 0 0.0159 0.0357 0.4830 C 0 0 0 0 0 0 1.1265 -0.8212 0.6538 C 0 0 0 0 0 0 2.4122 -0.3292 0.3347 C 0 0 0 0 0 0 2.5834 0.9856 -0.1421 C 0 0 0 0 0 0 0.9475 -2.2000 1.1558 N 0 3 0 0 0 0 -0.1910 -2.5750 1.4144 O 0 0 0 0 0 0 1.9466 -2.8981 1.2905 O 0 5 0 0 0 0 -2.4936 10.6434 -5.6223 H 0 0 0 0 0 0 -2.1406 10.0411 -7.2414 H 0 0 0 0 0 0 -2.4782 8.9043 -5.9525 H 0 0 0 0 0 0 0.8079 9.7034 -7.4227 H 0 0 0 0 0 0 -0.2517 11.1113 -7.4780 H 0 0 0 0 0 0 1.0590 11.0636 -6.3178 H 0 0 0 0 0 0 -2.0361 9.1670 -3.6862 H 0 0 0 0 0 0 -1.2060 8.1467 -1.6324 H 0 0 0 0 0 0 2.8126 8.1677 -3.2542 H 0 0 0 0 0 0 1.9738 9.1712 -5.3112 H 0 0 0 0 0 0 0.6849 7.5526 -0.1950 H 0 0 0 0 0 0 2.3092 7.9073 -0.7367 H 0 0 0 0 0 0 1.9710 5.4235 0.7905 H 0 0 0 0 0 0 3.4135 5.9335 -0.0631 H 0 0 0 0 0 0 3.3627 3.4755 0.3813 H 0 0 0 0 0 0 3.5168 3.8290 -1.3242 H 0 0 0 0 0 0 1.2285 3.6303 -2.7463 H 0 0 0 0 0 0 -0.1832 3.1181 -1.8802 H 0 0 0 0 0 0 -0.2337 5.2025 -0.5615 H 0 0 0 0 0 0 -0.1877 5.5675 -2.2742 H 0 0 0 0 0 0 -0.6906 1.9729 -0.0920 H 0 0 0 0 0 0 -0.9768 -0.3175 0.7247 H 0 0 0 0 0 0 3.2764 -0.9678 0.4529 H 0 0 0 0 0 0 3.5828 1.3114 -0.3888 H 0 0 0 0 0 0 1.6344 5.9530 -1.2298 N 0 3 0 0 0 0 2.1609 5.8779 -2.0879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 49 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 49 50 1 0 0 0 M CHG 3 22 1 24 -1 49 1 M END > ZINC03879853 > 50.995 > 8.51476e-05 > 1 > ZINC03879853-2517 $$$$ ZINC03879942 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.4999 7.2962 -0.5124 C 0 0 0 0 0 0 -2.7687 7.9597 -1.6804 C 0 0 0 0 0 0 -1.3743 7.7254 -1.5233 O 0 0 0 0 0 0 -0.5073 8.2924 -2.4335 C 0 0 0 0 0 0 -0.9268 8.9823 -3.5980 C 0 0 0 0 0 0 0.0208 9.5150 -4.4919 C 0 0 0 0 0 0 1.3953 9.3679 -4.2359 C 0 0 0 0 0 0 1.8241 8.6857 -3.0832 C 0 0 0 0 0 0 0.8782 8.1461 -2.1842 C 0 0 0 0 0 0 1.3611 7.4181 -0.9403 C 0 0 0 0 0 0 2.4817 5.3730 -0.1464 C 0 0 0 0 0 0 2.8632 3.9230 -0.4918 C 0 0 0 0 0 0 1.6884 3.1268 -0.8469 N 0 0 0 0 0 0 0.8191 3.7266 -1.8608 C 0 0 0 0 0 0 0.4428 5.1757 -1.5110 C 0 0 0 0 0 0 1.5167 1.8545 -0.4092 C 0 0 0 0 0 0 0.2230 1.3522 -0.1418 C 0 0 0 0 0 0 0.0442 0.0314 0.3151 C 0 0 0 0 0 0 1.1532 -0.8213 0.5155 C 0 0 0 0 0 0 2.4464 -0.3184 0.2483 C 0 0 0 0 0 0 2.6266 1.0028 -0.2068 C 0 0 0 0 0 0 0.9646 -2.2069 0.9947 N 0 3 0 0 0 0 -0.1802 -2.5915 1.2077 O 0 0 0 0 0 0 1.9623 -2.9009 1.1572 O 0 5 0 0 0 0 -3.3216 6.2212 -0.4929 H 0 0 0 0 0 0 -3.1744 7.7112 0.4418 H 0 0 0 0 0 0 -4.5764 7.4527 -0.5905 H 0 0 0 0 0 0 -2.9797 9.0306 -1.6849 H 0 0 0 0 0 0 -3.1246 7.5369 -2.6212 H 0 0 0 0 0 0 -1.9717 9.1198 -3.8346 H 0 0 0 0 0 0 -0.3095 10.0437 -5.3756 H 0 0 0 0 0 0 2.1176 9.7885 -4.9229 H 0 0 0 0 0 0 2.8852 8.5978 -2.8968 H 0 0 0 0 0 0 0.6404 7.5141 -0.1260 H 0 0 0 0 0 0 2.2649 7.9231 -0.5951 H 0 0 0 0 0 0 1.9298 5.3894 0.7958 H 0 0 0 0 0 0 3.3912 5.9550 0.0124 H 0 0 0 0 0 0 3.3782 3.4861 0.3663 H 0 0 0 0 0 0 3.5714 3.8980 -1.3222 H 0 0 0 0 0 0 1.3466 3.7007 -2.8161 H 0 0 0 0 0 0 -0.0872 3.1408 -2.0192 H 0 0 0 0 0 0 -0.2317 5.1890 -0.6527 H 0 0 0 0 0 0 -0.1096 5.5949 -2.3520 H 0 0 0 0 0 0 -0.6527 1.9718 -0.2624 H 0 0 0 0 0 0 -0.9544 -0.3301 0.5171 H 0 0 0 0 0 0 3.3097 -0.9535 0.3898 H 0 0 0 0 0 0 3.6320 1.3377 -0.4143 H 0 0 0 0 0 0 1.6525 5.9885 -1.2133 N 0 3 0 0 0 0 2.2092 5.9659 -2.0546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 48 49 1 0 0 0 M CHG 3 22 1 24 -1 48 1 M END > ZINC03879942 > 43.5788 > 7.51204e-05 > 1 > ZINC03879942-2518 $$$$ ZINC03880621 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.5341 12.9313 9.4009 C 0 0 0 0 0 0 -0.4609 11.9691 8.7620 C 0 0 0 0 0 0 -1.5859 11.8695 9.2465 O 0 0 0 0 0 0 -0.0141 11.1899 7.5696 C 0 0 0 0 0 0 -0.9067 10.2711 6.9754 C 0 0 0 0 0 0 -0.5223 9.5165 5.8507 C 0 0 0 0 0 0 0.7655 9.6645 5.2892 C 0 0 0 0 0 0 1.6582 10.5867 5.8815 C 0 0 0 0 0 0 1.2756 11.3401 7.0094 C 0 0 0 0 0 0 1.1345 8.9410 4.2025 N 0 0 0 0 0 0 2.0067 9.4817 3.1609 C 0 0 0 0 0 0 1.4521 9.1849 1.7563 C 0 0 0 0 0 0 0.2184 7.2437 2.6436 C 0 0 0 0 0 0 0.7826 7.5296 4.0443 C 0 0 0 0 0 0 0.7061 7.4118 0.2094 C 0 0 0 0 0 0 0.7863 5.9193 -0.0469 C 0 0 0 0 0 0 2.0345 5.3136 -0.3092 C 0 0 0 0 0 0 2.1151 3.9242 -0.5228 C 0 0 0 0 0 0 0.9508 3.1318 -0.4792 C 0 0 0 0 0 0 1.0293 1.7398 -0.6903 C 0 0 0 0 0 0 -0.1382 0.9532 -0.6497 C 0 0 0 0 0 0 -1.3866 1.5548 -0.4000 C 0 0 0 0 0 0 -1.4712 2.9449 -0.1893 C 0 0 0 0 0 0 -0.3050 3.7374 -0.2268 C 0 0 0 0 0 0 -0.3832 5.1286 -0.0152 C 0 0 0 0 0 0 0.8274 13.7038 8.6908 H 0 0 0 0 0 0 0.0814 13.4161 10.2659 H 0 0 0 0 0 0 1.4218 12.3954 9.7353 H 0 0 0 0 0 0 -1.9000 10.1428 7.3849 H 0 0 0 0 0 0 -1.2454 8.8390 5.4230 H 0 0 0 0 0 0 2.6576 10.7174 5.4944 H 0 0 0 0 0 0 1.9907 12.0288 7.4350 H 0 0 0 0 0 0 3.0051 9.0570 3.2805 H 0 0 0 0 0 0 2.1163 10.5625 3.2710 H 0 0 0 0 0 0 2.1777 9.5077 1.0077 H 0 0 0 0 0 0 0.5468 9.7727 1.5908 H 0 0 0 0 0 0 -0.7581 7.7192 2.5349 H 0 0 0 0 0 0 0.0585 6.1691 2.5459 H 0 0 0 0 0 0 1.6814 6.9338 4.2138 H 0 0 0 0 0 0 0.0737 7.1992 4.8050 H 0 0 0 0 0 0 1.3481 7.9096 -0.5200 H 0 0 0 0 0 0 -0.3066 7.7783 0.0291 H 0 0 0 0 0 0 2.9418 5.8990 -0.3596 H 0 0 0 0 0 0 3.0728 3.4653 -0.7267 H 0 0 0 0 0 0 1.9807 1.2664 -0.8869 H 0 0 0 0 0 0 -0.0765 -0.1135 -0.8139 H 0 0 0 0 0 0 -2.2806 0.9476 -0.3735 H 0 0 0 0 0 0 -2.4372 3.3914 -0.0030 H 0 0 0 0 0 0 -1.3483 5.5792 0.1699 H 0 0 0 0 0 0 1.1413 7.7420 1.5886 N 0 3 0 0 0 0 2.0100 7.2500 1.7378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 50 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03880621 > 50.1418 > 7.72579e-05 > 1 > ZINC03880621-2519 $$$$ ZINC03882783 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.6987 -3.0863 12.3082 C 0 0 0 0 0 0 1.6898 -4.1788 11.2355 C 0 0 0 0 0 0 1.4658 -3.5861 9.9670 O 0 0 0 0 0 0 1.4182 -4.3674 8.8719 C 0 0 0 0 0 0 1.5618 -5.5900 8.8991 O 0 0 0 0 0 0 1.1745 -3.5984 7.6176 C 0 0 0 0 0 0 1.0306 -2.1908 7.6150 C 0 0 0 0 0 0 0.7958 -1.4982 6.4113 C 0 0 0 0 0 0 0.6989 -2.1960 5.1884 C 0 0 0 0 0 0 0.8640 -3.6054 5.1871 C 0 0 0 0 0 0 1.0896 -4.2955 6.3928 C 0 0 0 0 0 0 0.8493 -4.2901 4.0324 N 0 0 0 0 0 0 0.4320 -1.5247 4.0393 N 0 0 0 0 0 0 -0.8460 -1.7478 3.3645 C 0 0 0 0 0 0 -0.7315 -1.5357 1.8478 C 0 0 0 0 0 0 1.2119 -0.0604 2.1940 C 0 0 0 0 0 0 1.1140 -0.2751 3.7144 C 0 0 0 0 0 0 -0.1068 0.0780 0.0879 C 0 0 0 0 0 0 0.1318 1.5542 -0.1646 C 0 0 0 0 0 0 -0.9191 2.4804 0.0160 C 0 0 0 0 0 0 -0.6941 3.8536 -0.1994 C 0 0 0 0 0 0 0.5777 4.3059 -0.5984 C 0 0 0 0 0 0 1.6251 3.3851 -0.7886 C 0 0 0 0 0 0 1.4038 2.0111 -0.5747 C 0 0 0 0 0 0 2.4875 -2.3576 12.1207 H 0 0 0 0 0 0 0.7472 -2.5549 12.3358 H 0 0 0 0 0 0 1.8694 -3.5156 13.2957 H 0 0 0 0 0 0 0.9065 -4.9081 11.4478 H 0 0 0 0 0 0 2.6421 -4.7115 11.2331 H 0 0 0 0 0 0 1.0911 -1.6289 8.5366 H 0 0 0 0 0 0 0.6705 -0.4269 6.4473 H 0 0 0 0 0 0 1.2088 -5.3704 6.3864 H 0 0 0 0 0 0 1.1536 -3.7433 3.2445 H 0 0 0 0 0 0 1.2417 -5.2211 4.0605 H 0 0 0 0 0 0 -1.5835 -1.0638 3.7883 H 0 0 0 0 0 0 -1.2254 -2.7514 3.5688 H 0 0 0 0 0 0 -1.7245 -1.6067 1.4005 H 0 0 0 0 0 0 -0.1308 -2.3352 1.4096 H 0 0 0 0 0 0 1.9172 -0.7759 1.7673 H 0 0 0 0 0 0 1.6220 0.9331 2.0081 H 0 0 0 0 0 0 0.5775 0.5536 4.1802 H 0 0 0 0 0 0 2.1163 -0.2766 4.1491 H 0 0 0 0 0 0 -1.0679 -0.1842 -0.3587 H 0 0 0 0 0 0 0.6456 -0.5258 -0.4234 H 0 0 0 0 0 0 -1.9079 2.1559 0.3089 H 0 0 0 0 0 0 -1.4978 4.5655 -0.0677 H 0 0 0 0 0 0 0.7476 5.3604 -0.7694 H 0 0 0 0 0 0 2.5971 3.7374 -1.1065 H 0 0 0 0 0 0 2.2202 1.3204 -0.7350 H 0 0 0 0 0 0 -0.1153 -0.2203 1.5406 N 0 3 0 0 0 0 -0.7121 0.4723 1.9685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03882783 > 27.7189 > 7.6263e-05 > 1 > ZINC03882783-2520 $$$$ ZINC03884282 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.9462 5.3210 -0.3888 C 0 0 0 0 0 0 2.6675 4.7193 -0.2743 O 0 0 0 0 0 0 2.5623 3.3914 -0.0814 C 0 0 0 0 0 0 3.5522 2.6560 -0.0092 O 0 0 0 0 0 0 1.1315 2.9235 0.0289 C 0 0 0 0 0 0 0.1028 3.9013 0.1094 C 0 0 0 0 0 0 -1.2618 3.5539 0.2295 C 0 0 0 0 0 0 -1.6094 2.1887 0.2717 C 0 0 0 0 0 0 -0.6150 1.1997 0.1937 C 0 0 0 0 0 0 0.7464 1.5470 0.0704 C 0 0 0 0 0 0 1.6196 0.5207 -0.0082 N 0 0 0 0 0 0 2.0277 -0.0272 -1.2977 C 0 0 0 0 0 0 3.5298 -0.3621 -1.3314 C 0 0 0 0 0 0 3.5694 -0.4880 1.1356 C 0 0 0 0 0 0 2.0632 -0.1825 1.1893 C 0 0 0 0 0 0 5.3669 -1.5608 -0.1655 C 0 0 0 0 0 0 5.6253 -2.5780 -1.2605 C 0 0 0 0 0 0 5.2516 -3.9272 -1.0740 C 0 0 0 0 0 0 5.4738 -4.8686 -2.0974 C 0 0 0 0 0 0 6.0717 -4.4677 -3.3070 C 0 0 0 0 0 0 6.4538 -3.1259 -3.4931 C 0 0 0 0 0 0 6.2338 -2.1818 -2.4719 C 0 0 0 0 0 0 -2.3053 4.5989 0.3121 N 0 3 0 0 0 0 -1.9515 5.7722 0.2732 O 0 0 0 0 0 0 -3.4730 4.2395 0.4161 O 0 5 0 0 0 0 4.4942 4.9130 -1.2391 H 0 0 0 0 0 0 3.8387 6.3955 -0.5377 H 0 0 0 0 0 0 4.5346 5.1604 0.5155 H 0 0 0 0 0 0 0.3446 4.9544 0.0872 H 0 0 0 0 0 0 -2.6462 1.8962 0.3635 H 0 0 0 0 0 0 -0.9126 0.1612 0.2245 H 0 0 0 0 0 0 1.4356 -0.9222 -1.4969 H 0 0 0 0 0 0 1.7898 0.6787 -2.0967 H 0 0 0 0 0 0 4.1157 0.5565 -1.3786 H 0 0 0 0 0 0 3.7414 -0.9081 -2.2514 H 0 0 0 0 0 0 4.1395 0.4361 1.2449 H 0 0 0 0 0 0 3.8359 -1.1190 1.9851 H 0 0 0 0 0 0 1.8400 0.4146 2.0765 H 0 0 0 0 0 0 1.4879 -1.1048 1.2879 H 0 0 0 0 0 0 6.0121 -0.6887 -0.2907 H 0 0 0 0 0 0 5.6482 -2.0177 0.7853 H 0 0 0 0 0 0 4.8031 -4.2615 -0.1489 H 0 0 0 0 0 0 5.1942 -5.9040 -1.9564 H 0 0 0 0 0 0 6.2471 -5.1930 -4.0900 H 0 0 0 0 0 0 6.9231 -2.8260 -4.4203 H 0 0 0 0 0 0 6.5424 -1.1579 -2.6323 H 0 0 0 0 0 0 3.9415 -1.1526 -0.1397 N 0 3 0 0 0 0 3.3997 -2.0026 -0.1801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 47 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 47 48 1 0 0 0 M CHG 3 23 1 25 -1 47 1 M END > ZINC03884282 > 58.7975 > 9.87846e-05 > 1 > ZINC03884282-2521 $$$$ ZINC03884517 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.9703 5.3134 -0.3739 C 0 0 0 0 0 0 2.6878 4.7202 -0.2612 O 0 0 0 0 0 0 2.5742 3.3903 -0.0777 C 0 0 0 0 0 0 3.5620 2.6505 -0.0123 O 0 0 0 0 0 0 1.1435 2.9275 0.0307 C 0 0 0 0 0 0 0.1208 3.9088 0.1118 C 0 0 0 0 0 0 -1.2336 3.5511 0.2295 C 0 0 0 0 0 0 -1.6019 2.1982 0.2703 C 0 0 0 0 0 0 -0.6113 1.2075 0.1912 C 0 0 0 0 0 0 0.7515 1.5521 0.0698 C 0 0 0 0 0 0 1.6212 0.5224 -0.0085 N 0 0 0 0 0 0 2.0236 -0.0281 -1.2979 C 0 0 0 0 0 0 3.5244 -0.3661 -1.3337 C 0 0 0 0 0 0 3.5690 -0.4871 1.1340 C 0 0 0 0 0 0 2.0642 -0.1776 1.1905 C 0 0 0 0 0 0 5.3596 -1.5685 -0.1689 C 0 0 0 0 0 0 5.6121 -2.5906 -1.2608 C 0 0 0 0 0 0 5.2352 -3.9380 -1.0683 C 0 0 0 0 0 0 5.4522 -4.8839 -2.0885 C 0 0 0 0 0 0 6.0482 -4.4894 -3.3012 C 0 0 0 0 0 0 6.4335 -3.1493 -3.4934 C 0 0 0 0 0 0 6.2186 -2.2008 -2.4753 C 0 0 0 0 0 0 -2.1723 4.5005 0.3054 N 0 0 0 0 0 0 4.5590 5.1420 0.5282 H 0 0 0 0 0 0 4.5136 4.9072 -1.2280 H 0 0 0 0 0 0 3.8702 6.3896 -0.5151 H 0 0 0 0 0 0 0.3634 4.9613 0.0920 H 0 0 0 0 0 0 -2.6391 1.9095 0.3611 H 0 0 0 0 0 0 -0.9127 0.1709 0.2203 H 0 0 0 0 0 0 1.4283 -0.9215 -1.4943 H 0 0 0 0 0 0 1.7852 0.6780 -2.0966 H 0 0 0 0 0 0 4.1120 0.5513 -1.3836 H 0 0 0 0 0 0 3.7331 -0.9142 -2.2531 H 0 0 0 0 0 0 4.1417 0.4356 1.2402 H 0 0 0 0 0 0 3.8354 -1.1171 1.9842 H 0 0 0 0 0 0 1.8441 0.4240 2.0754 H 0 0 0 0 0 0 1.4859 -1.0974 1.2933 H 0 0 0 0 0 0 6.0072 -0.6989 -0.2988 H 0 0 0 0 0 0 5.6416 -2.0228 0.7828 H 0 0 0 0 0 0 4.7877 -4.2672 -0.1409 H 0 0 0 0 0 0 5.1698 -5.9179 -1.9429 H 0 0 0 0 0 0 6.2194 -5.2181 -4.0819 H 0 0 0 0 0 0 6.9009 -2.8541 -4.4231 H 0 0 0 0 0 0 6.5291 -1.1781 -2.6404 H 0 0 0 0 0 0 -1.9474 5.4850 0.2640 H 0 0 0 0 0 0 -3.1556 4.2769 0.3771 H 0 0 0 0 0 0 3.9359 -1.1552 -0.1410 N 0 3 0 0 0 0 3.3895 -2.0025 -0.1784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03884517 > 36.3933 > 0.000174003 > 1 > ZINC03884517-2522 $$$$ ZINC03884517 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.4910 6.1043 0.0207 C 0 0 0 0 0 0 2.3151 5.3034 0.0127 O 0 0 0 0 0 0 2.4126 3.9729 -0.0161 C 0 0 0 0 0 0 3.4745 3.3437 -0.0364 O 0 0 0 0 0 0 1.0868 3.2708 -0.0218 C 0 0 0 0 0 0 -0.1170 4.0299 0.0027 C 0 0 0 0 0 0 -1.3728 3.3890 -0.0026 C 0 0 0 0 0 0 -1.4510 1.9810 -0.0337 C 0 0 0 0 0 0 -0.2670 1.2093 -0.0583 C 0 0 0 0 0 0 1.0001 1.8433 -0.0526 C 0 0 0 0 0 0 2.4827 0.1947 -1.3312 C 0 0 0 0 0 0 3.8848 -0.4679 -1.3689 C 0 0 0 0 0 0 3.9135 -0.5231 1.1026 C 0 0 0 0 0 0 2.5098 0.1409 1.1245 C 0 0 0 0 0 0 5.5107 -1.9321 -0.1676 C 0 0 0 0 0 0 5.5792 -2.9719 -1.2662 C 0 0 0 0 0 0 4.9662 -4.2320 -1.0855 C 0 0 0 0 0 0 5.0046 -5.1886 -2.1178 C 0 0 0 0 0 0 5.6570 -4.8935 -3.3292 C 0 0 0 0 0 0 6.2814 -3.6452 -3.5075 C 0 0 0 0 0 0 6.2465 -2.6854 -2.4782 C 0 0 0 0 0 0 4.1044 5.8925 0.8977 H 0 0 0 0 0 0 4.0912 5.9296 -0.8734 H 0 0 0 0 0 0 3.2225 7.1609 0.0448 H 0 0 0 0 0 0 -0.0821 5.1121 0.0240 H 0 0 0 0 0 0 -2.4113 1.4802 -0.0408 H 0 0 0 0 0 0 -0.3592 0.1313 -0.0829 H 0 0 0 0 0 0 1.7061 -0.5677 -1.4220 H 0 0 0 0 0 0 2.3681 0.8525 -2.1958 H 0 0 0 0 0 0 4.6556 0.2995 -1.4736 H 0 0 0 0 0 0 3.9520 -1.0870 -2.2663 H 0 0 0 0 0 0 4.6856 0.2417 1.2187 H 0 0 0 0 0 0 4.0150 -1.1878 1.9642 H 0 0 0 0 0 0 2.4142 0.7612 2.0186 H 0 0 0 0 0 0 1.7339 -0.6241 1.1983 H 0 0 0 0 0 0 6.3041 -1.1917 -0.2933 H 0 0 0 0 0 0 5.7079 -2.4364 0.7814 H 0 0 0 0 0 0 4.4816 -4.5000 -0.1568 H 0 0 0 0 0 0 4.5520 -6.1624 -1.9816 H 0 0 0 0 0 0 5.6995 -5.6363 -4.1156 H 0 0 0 0 0 0 6.8032 -3.4382 -4.4331 H 0 0 0 0 0 0 6.7543 -1.7436 -2.6355 H 0 0 0 0 0 0 -2.5011 5.0884 0.5077 H 0 0 0 0 0 0 -3.3883 3.7276 0.4929 H 0 0 0 0 0 0 4.1662 -1.2892 -0.1518 N 0 3 0 0 0 0 3.5443 -2.0902 -0.1711 H 0 0 0 0 0 0 2.2764 0.9793 -0.0836 N 0 3 0 0 0 0 3.0467 1.6515 -0.0780 H 0 0 0 0 0 0 -2.6339 4.2105 0.0221 N 0 3 0 0 0 0 -2.9547 4.4303 -0.9127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 47 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 45 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 43 49 1 0 0 0 44 49 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 3 45 1 47 1 49 1 M END > ZINC03884517 > 185.408 > 0.000123816 > 1 > ZINC03884517-2523 $$$$ ZINC03884517 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.9221 5.3128 -0.5275 C 0 0 0 0 0 0 2.6411 4.7113 -0.4014 O 0 0 0 0 0 0 2.5448 3.3906 -0.1625 C 0 0 0 0 0 0 3.5328 2.6626 -0.0484 O 0 0 0 0 0 0 1.1152 2.9198 -0.0543 C 0 0 0 0 0 0 0.0830 3.8963 -0.0020 C 0 0 0 0 0 0 -1.2645 3.5128 0.1155 C 0 0 0 0 0 0 -1.6290 2.1591 0.1897 C 0 0 0 0 0 0 -0.6210 1.1807 0.1389 C 0 0 0 0 0 0 0.7406 1.5385 0.0138 C 0 0 0 0 0 0 1.6238 0.5194 -0.0437 N 0 0 0 0 0 0 2.0623 -0.0407 -1.3219 C 0 0 0 0 0 0 3.5638 -0.3930 -1.3275 C 0 0 0 0 0 0 3.5571 -0.5114 1.1354 C 0 0 0 0 0 0 2.0501 -0.1902 1.1607 C 0 0 0 0 0 0 5.3717 -1.6063 -0.1278 C 0 0 0 0 0 0 5.6399 -2.6192 -1.2239 C 0 0 0 0 0 0 5.2455 -3.9649 -1.0542 C 0 0 0 0 0 0 5.4769 -4.9022 -2.0792 C 0 0 0 0 0 0 6.1048 -4.5012 -3.2733 C 0 0 0 0 0 0 6.5083 -3.1634 -3.4422 C 0 0 0 0 0 0 6.2791 -2.2232 -2.4196 C 0 0 0 0 0 0 4.5044 5.1867 0.3864 H 0 0 0 0 0 0 4.4790 4.8752 -1.3572 H 0 0 0 0 0 0 3.8161 6.3811 -0.7169 H 0 0 0 0 0 0 0.3200 4.9502 -0.0431 H 0 0 0 0 0 0 -2.6616 1.8524 0.2838 H 0 0 0 0 0 0 -0.9028 0.1374 0.1901 H 0 0 0 0 0 0 1.4695 -0.9335 -1.5302 H 0 0 0 0 0 0 1.8498 0.6595 -2.1327 H 0 0 0 0 0 0 4.1615 0.5188 -1.3653 H 0 0 0 0 0 0 3.7870 -0.9431 -2.2427 H 0 0 0 0 0 0 4.1342 0.4081 1.2495 H 0 0 0 0 0 0 3.8042 -1.1411 1.9920 H 0 0 0 0 0 0 1.8195 0.4045 2.0472 H 0 0 0 0 0 0 1.4693 -1.1102 1.2503 H 0 0 0 0 0 0 6.0287 -0.7407 -0.2361 H 0 0 0 0 0 0 5.6304 -2.0719 0.8252 H 0 0 0 0 0 0 4.7771 -4.3019 -0.1401 H 0 0 0 0 0 0 5.1848 -5.9360 -1.9506 H 0 0 0 0 0 0 6.2900 -5.2245 -4.0563 H 0 0 0 0 0 0 7.0041 -2.8656 -4.3565 H 0 0 0 0 0 0 6.6083 -1.2037 -2.5664 H 0 0 0 0 0 0 -2.4811 4.8833 1.1165 H 0 0 0 0 0 0 -3.2104 4.2112 -0.1825 H 0 0 0 0 0 0 3.9485 -1.1856 -0.1286 N 0 3 0 0 0 0 3.4094 -2.0375 -0.1773 H 0 0 0 0 0 0 -2.3315 4.5660 0.1682 N 0 3 0 0 0 0 -2.0821 5.3673 -0.3945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 46 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 44 48 1 0 0 0 45 48 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03884517 > 81.1422 > 7.52442e-05 > 1 > ZINC03884517-2524 $$$$ ZINC03884517 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.4646 6.1528 0.0793 C 0 0 0 0 0 0 2.3061 5.3323 0.0826 O 0 0 0 0 0 0 2.4222 4.0022 0.0422 C 0 0 0 0 0 0 3.5001 3.3949 0.0008 O 0 0 0 0 0 0 1.1123 3.2741 0.0508 C 0 0 0 0 0 0 -0.1024 3.9997 0.1021 C 0 0 0 0 0 0 -1.3421 3.3336 0.1110 C 0 0 0 0 0 0 -1.3947 1.9290 0.0687 C 0 0 0 0 0 0 -0.2055 1.1820 0.0174 C 0 0 0 0 0 0 1.0386 1.8513 0.0087 C 0 0 0 0 0 0 2.4909 0.2528 -1.3044 C 0 0 0 0 0 0 3.8834 -0.4196 -1.3635 C 0 0 0 0 0 0 3.9481 -0.4877 1.1068 C 0 0 0 0 0 0 2.5540 0.1848 1.1558 C 0 0 0 0 0 0 5.4934 -1.9232 -0.1926 C 0 0 0 0 0 0 5.5257 -2.9658 -1.2907 C 0 0 0 0 0 0 4.8907 -4.2133 -1.0991 C 0 0 0 0 0 0 4.8953 -5.1719 -2.1302 C 0 0 0 0 0 0 5.5361 -4.8915 -3.3514 C 0 0 0 0 0 0 6.1816 -3.6556 -3.5410 C 0 0 0 0 0 0 6.1802 -2.6939 -2.5128 C 0 0 0 0 0 0 -2.4742 4.0384 0.1601 N 0 0 0 0 0 0 4.0938 5.9452 0.9459 H 0 0 0 0 0 0 4.0531 5.9954 -0.8255 H 0 0 0 0 0 0 3.1750 7.2033 0.1157 H 0 0 0 0 0 0 -0.0985 5.0816 0.1355 H 0 0 0 0 0 0 -2.3500 1.4203 0.0755 H 0 0 0 0 0 0 -0.2829 0.1051 -0.0145 H 0 0 0 0 0 0 1.7052 -0.5002 -1.3931 H 0 0 0 0 0 0 2.3682 0.9238 -2.1577 H 0 0 0 0 0 0 4.6589 0.3428 -1.4686 H 0 0 0 0 0 0 3.9344 -1.0311 -2.2669 H 0 0 0 0 0 0 4.7274 0.2717 1.2082 H 0 0 0 0 0 0 4.0587 -1.1538 1.9658 H 0 0 0 0 0 0 2.4754 0.8084 2.0494 H 0 0 0 0 0 0 1.7720 -0.5724 1.2421 H 0 0 0 0 0 0 6.2983 -1.1978 -0.3310 H 0 0 0 0 0 0 5.6949 -2.4299 0.7541 H 0 0 0 0 0 0 4.4106 -4.4672 -0.1642 H 0 0 0 0 0 0 4.4218 -6.1345 -1.9863 H 0 0 0 0 0 0 5.5493 -5.6345 -4.1384 H 0 0 0 0 0 0 6.6902 -3.4573 -4.4756 H 0 0 0 0 0 0 6.6994 -1.7600 -2.6793 H 0 0 0 0 0 0 -2.4867 5.0508 0.1885 H 0 0 0 0 0 0 -3.3893 3.6046 0.1649 H 0 0 0 0 0 0 4.1645 -1.2525 -0.1548 N 0 3 0 0 0 0 3.5168 -2.0324 -0.1676 H 0 0 0 0 0 0 2.3118 1.0225 -0.0469 N 0 3 0 0 0 0 3.0629 1.7143 -0.0478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 48 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 46 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03884517 > 79.4036 > 3.38214e-05 > 1 > ZINC03884517-2525 $$$$ ZINC03884554 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.5032 3.6118 8.2957 C 0 0 0 0 0 0 4.1834 3.6568 6.9136 O 0 0 0 0 0 0 3.1239 4.3515 6.5073 C 0 0 0 0 0 0 2.3409 4.9791 7.2217 O 0 0 0 0 0 0 2.9028 4.2794 4.9964 C 0 0 0 0 0 0 2.2111 5.5353 4.3901 C 0 0 1 0 0 0 2.8996 6.3777 4.4800 H 0 0 0 0 0 0 1.7749 5.3873 2.9315 C 0 0 2 0 0 0 1.6635 6.3819 2.4936 H 0 0 0 0 0 0 0.4556 4.7043 3.1091 C 0 0 1 0 0 0 0.5739 3.7223 3.5756 H 0 0 0 0 0 0 -0.2320 5.5953 4.1310 C 0 0 2 0 0 0 -0.9822 5.0235 4.6813 H 0 0 0 0 0 0 -0.8988 6.8480 3.5670 C 0 0 0 0 0 0 -0.2177 8.0854 3.4380 C 0 0 0 0 0 0 -0.8827 9.2101 2.9130 C 0 0 0 0 0 0 -2.2275 9.1133 2.5124 C 0 0 0 0 0 0 -2.9094 7.8896 2.6345 C 0 0 0 0 0 0 -2.2484 6.7638 3.1601 C 0 0 0 0 0 0 0.1190 4.3799 1.6685 C 0 0 0 0 0 0 -1.0232 4.2304 1.2488 O 0 0 0 0 0 0 1.2873 4.1545 1.0325 N 0 0 0 0 0 0 2.3247 4.5243 1.8116 C 0 0 0 0 0 0 3.5159 4.2674 1.6801 O 0 0 0 0 0 0 1.4112 3.3097 -0.1545 C 0 0 0 0 0 0 1.3138 1.8344 0.1943 C 0 0 0 0 0 0 0.0662 1.1767 0.1589 C 0 0 0 0 0 0 -0.0252 -0.1839 0.5103 C 0 0 0 0 0 0 1.1289 -0.8905 0.9001 C 0 0 0 0 0 0 2.3752 -0.2360 0.9389 C 0 0 0 0 0 0 2.4677 1.1249 0.5883 C 0 0 0 0 0 0 5.3954 3.0049 8.4514 H 0 0 0 0 0 0 4.7012 4.6119 8.6837 H 0 0 0 0 0 0 3.6882 3.1706 8.8710 H 0 0 0 0 0 0 2.3333 3.3714 4.8007 H 0 0 0 0 0 0 3.8723 4.1316 4.5162 H 0 0 0 0 0 0 0.8160 8.2128 3.7207 H 0 0 0 0 0 0 -0.3652 10.1546 2.8105 H 0 0 0 0 0 0 -2.7369 9.9769 2.1062 H 0 0 0 0 0 0 -3.9414 7.8151 2.3187 H 0 0 0 0 0 0 -2.7923 5.8310 3.2310 H 0 0 0 0 0 0 2.3593 3.5003 -0.6617 H 0 0 0 0 0 0 0.6319 3.5663 -0.8751 H 0 0 0 0 0 0 -0.8255 1.7110 -0.1395 H 0 0 0 0 0 0 -0.9802 -0.6888 0.4737 H 0 0 0 0 0 0 1.0594 -1.9372 1.1605 H 0 0 0 0 0 0 3.2618 -0.7817 1.2292 H 0 0 0 0 0 0 3.4294 1.6185 0.6166 H 0 0 0 0 0 0 0.9060 5.9113 5.0502 N 0 3 0 0 0 0 0.8750 6.9016 5.2535 H 0 0 0 0 0 0 0.8276 5.4268 5.9402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 49 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 49 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03884554 > 6_S_49_8_5_7 > 8_S_23_6_10_9 > 10_S_20_12_8_11 > 12_R_49_14_10_13 > 32.568 > 8.89149e-05 > 1 > 6_S_49_8_5_7 > 8_S_23_6_10_9 > 10_S_20_12_8_11 > 12_R_49_14_10_13 > 6_S_49_8_5_7 > 8_S_23_6_10_9 > 10_S_20_12_8_11 > 12_R_49_14_10_13 > ZINC03884554-2526 $$$$ ZINC03889099 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.9381 1.9731 -7.8189 C 0 0 0 0 0 0 1.3667 0.7417 -7.0072 C 0 0 0 0 0 0 2.8551 0.4197 -7.2076 C 0 0 0 0 0 0 1.0229 0.8995 -5.5318 C 0 0 0 0 0 0 0.0990 0.0251 -4.9230 C 0 0 0 0 0 0 -0.2269 0.1718 -3.5606 C 0 0 0 0 0 0 0.3729 1.1893 -2.7839 C 0 0 0 0 0 0 1.2836 2.0726 -3.4008 C 0 0 0 0 0 0 1.6113 1.9260 -4.7627 C 0 0 0 0 0 0 0.0521 1.3852 -1.3554 C 0 0 0 0 0 0 -0.0763 0.4653 -0.4532 N 0 0 0 0 0 0 0.1725 -0.8444 -0.7198 N 0 0 0 0 0 0 1.6007 -1.1835 -0.7297 C 0 0 0 0 0 0 2.0982 -1.5939 0.6675 C 0 0 0 0 0 0 -0.2201 -2.1134 1.3764 C 0 0 0 0 0 0 -0.7563 -1.7219 -0.0115 C 0 0 0 0 0 0 1.6812 -3.0799 2.6181 C 0 0 0 0 0 0 2.9211 -3.9369 2.4501 C 0 0 0 0 0 0 2.8021 -5.2709 2.0018 C 0 0 0 0 0 0 3.9539 -6.0619 1.8273 C 0 0 0 0 0 0 5.2260 -5.5259 2.1026 C 0 0 0 0 0 0 5.3481 -4.1999 2.5585 C 0 0 0 0 0 0 4.1986 -3.4061 2.7347 C 0 0 0 0 0 0 1.4698 2.8715 -7.5050 H 0 0 0 0 0 0 1.1335 1.8304 -8.8822 H 0 0 0 0 0 0 -0.1297 2.1634 -7.7053 H 0 0 0 0 0 0 0.8005 -0.1077 -7.3928 H 0 0 0 0 0 0 3.1363 -0.4831 -6.6648 H 0 0 0 0 0 0 3.0811 0.2522 -8.2612 H 0 0 0 0 0 0 3.4955 1.2303 -6.8597 H 0 0 0 0 0 0 -0.3733 -0.7560 -5.5015 H 0 0 0 0 0 0 -0.9533 -0.4939 -3.1188 H 0 0 0 0 0 0 1.7417 2.8700 -2.8330 H 0 0 0 0 0 0 2.3125 2.6106 -5.2181 H 0 0 0 0 0 0 -0.0771 2.4191 -1.0323 H 0 0 0 0 0 0 1.7458 -2.0014 -1.4371 H 0 0 0 0 0 0 2.1925 -0.3496 -1.1126 H 0 0 0 0 0 0 2.1611 -0.7072 1.3011 H 0 0 0 0 0 0 3.1112 -1.9870 0.5762 H 0 0 0 0 0 0 -0.2737 -1.2477 2.0398 H 0 0 0 0 0 0 -0.8651 -2.8806 1.8077 H 0 0 0 0 0 0 -1.7328 -1.2397 0.0757 H 0 0 0 0 0 0 -0.9120 -2.6116 -0.6234 H 0 0 0 0 0 0 1.8801 -2.2430 3.2906 H 0 0 0 0 0 0 0.9192 -3.6916 3.1050 H 0 0 0 0 0 0 1.8353 -5.7091 1.7968 H 0 0 0 0 0 0 3.8667 -7.0858 1.4895 H 0 0 0 0 0 0 6.1096 -6.1364 1.9737 H 0 0 0 0 0 0 6.3274 -3.7971 2.7792 H 0 0 0 0 0 0 4.3148 -2.3927 3.0938 H 0 0 0 0 0 0 1.1894 -2.5898 1.3066 N 0 3 0 0 0 0 1.1897 -3.3949 0.6969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 51 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03889099 > 48.3861 > 5.50763e-05 > 1 > ZINC03889099-2527 $$$$ ZINC03889100 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.0814 9.4537 -5.7391 C 0 0 0 0 0 0 3.1743 10.0653 -4.6611 C 0 0 0 0 0 0 1.9295 10.7247 -5.2731 C 0 0 0 0 0 0 2.7977 9.0392 -3.6004 C 0 0 0 0 0 0 3.1965 9.2282 -2.2609 C 0 0 0 0 0 0 2.8500 8.2840 -1.2747 C 0 0 0 0 0 0 2.1005 7.1369 -1.6126 C 0 0 0 0 0 0 1.7011 6.9494 -2.9558 C 0 0 0 0 0 0 2.0476 7.8938 -3.9417 C 0 0 0 0 0 0 1.7563 6.1691 -0.5597 C 0 0 0 0 0 0 1.0897 5.0920 -0.7999 N 0 0 0 0 0 0 0.8360 4.2700 0.2447 N 0 0 0 0 0 0 1.8379 3.2099 0.3838 C 0 0 0 0 0 0 1.4776 1.9756 -0.4624 C 0 0 0 0 0 0 -0.9026 2.6681 -0.5239 C 0 0 0 0 0 0 -0.5807 3.9153 0.3182 C 0 0 0 0 0 0 -0.2662 0.3085 -0.9843 C 0 0 0 0 0 0 -1.5317 -0.3236 -0.4377 C 0 0 0 0 0 0 -1.4935 -1.0455 0.7756 C 0 0 0 0 0 0 -2.6714 -1.6170 1.2940 C 0 0 0 0 0 0 -3.8888 -1.4730 0.6024 C 0 0 0 0 0 0 -3.9293 -0.7622 -0.6119 C 0 0 0 0 0 0 -2.7535 -0.1899 -1.1336 C 0 0 0 0 0 0 4.3942 10.2077 -6.4622 H 0 0 0 0 0 0 4.9838 9.0314 -5.2958 H 0 0 0 0 0 0 3.5782 8.6588 -6.2896 H 0 0 0 0 0 0 3.7467 10.8553 -4.1720 H 0 0 0 0 0 0 1.3190 11.1958 -4.5020 H 0 0 0 0 0 0 2.2075 11.4991 -5.9887 H 0 0 0 0 0 0 1.3035 10.0022 -5.7968 H 0 0 0 0 0 0 3.7702 10.1006 -1.9816 H 0 0 0 0 0 0 3.1660 8.4520 -0.2551 H 0 0 0 0 0 0 1.1242 6.0825 -3.2415 H 0 0 0 0 0 0 1.7335 7.7372 -4.9635 H 0 0 0 0 0 0 2.0866 6.3902 0.4575 H 0 0 0 0 0 0 1.8987 2.9409 1.4394 H 0 0 0 0 0 0 2.8265 3.5850 0.1097 H 0 0 0 0 0 0 2.1574 1.1587 -0.2150 H 0 0 0 0 0 0 1.6341 2.2063 -1.5183 H 0 0 0 0 0 0 -0.8664 2.9301 -1.5832 H 0 0 0 0 0 0 -1.9264 2.3580 -0.3124 H 0 0 0 0 0 0 -0.8300 3.7386 1.3656 H 0 0 0 0 0 0 -1.1946 4.7615 0.0005 H 0 0 0 0 0 0 -0.3628 0.4992 -2.0551 H 0 0 0 0 0 0 0.5414 -0.4177 -0.8728 H 0 0 0 0 0 0 -0.5682 -1.1812 1.3181 H 0 0 0 0 0 0 -2.6453 -2.1753 2.2201 H 0 0 0 0 0 0 -4.7919 -1.9172 0.9987 H 0 0 0 0 0 0 -4.8657 -0.6643 -1.1445 H 0 0 0 0 0 0 -2.8059 0.3450 -2.0720 H 0 0 0 0 0 0 0.0614 1.5607 -0.2586 N 0 3 0 0 0 0 -0.0349 1.3404 0.7222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 51 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03889100 > 43.6178 > 8.81404e-05 > 1 > ZINC03889100-2528 $$$$ ZINC03889119 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.9651 4.6014 -0.5442 C 0 0 0 0 0 0 -1.7612 3.0998 -0.5273 C 0 0 0 0 0 0 -2.7790 2.2437 -0.9927 C 0 0 0 0 0 0 -2.5954 0.8483 -0.9686 C 0 0 0 0 0 0 -1.3886 0.3009 -0.4817 C 0 0 0 0 0 0 -0.3741 1.1595 -0.0052 C 0 0 0 0 0 0 -0.5609 2.5546 -0.0298 C 0 0 0 0 0 0 -1.1759 -1.2001 -0.4766 C 0 0 0 0 0 0 -0.9624 -1.4675 -2.9386 C 0 0 0 0 0 0 -0.0052 -1.8349 -4.0859 C 0 0 0 0 0 0 0.6583 -3.1230 -3.8463 N 0 0 0 0 0 0 1.2464 -3.3569 -2.5295 C 0 0 0 0 0 0 0.2735 -2.9725 -1.3991 C 0 0 0 0 0 0 -0.0790 -4.1936 -4.2485 N 0 0 0 0 0 0 -0.1471 -4.5435 -5.4916 C 0 0 0 0 0 0 0.6149 -3.9389 -6.6044 C 0 0 0 0 0 0 2.0283 -3.9628 -6.5555 C 0 0 0 0 0 0 2.7941 -3.4551 -7.6217 C 0 0 0 0 0 0 2.1530 -2.9243 -8.7547 C 0 0 0 0 0 0 0.7469 -2.8932 -8.8130 C 0 0 0 0 0 0 -0.0344 -3.3861 -7.7434 C 0 0 0 0 0 0 -1.5024 -3.2877 -7.8402 N 0 3 0 0 0 0 -2.0265 -3.6528 -8.8850 O 0 0 0 0 0 0 -2.1153 -2.8068 -6.8906 O 0 5 0 0 0 0 -2.4248 4.9302 0.3883 H 0 0 0 0 0 0 -1.0158 5.1256 -0.6604 H 0 0 0 0 0 0 -2.6142 4.8997 -1.3683 H 0 0 0 0 0 0 -3.7074 2.6576 -1.3627 H 0 0 0 0 0 0 -3.3937 0.2116 -1.3245 H 0 0 0 0 0 0 0.5507 0.7668 0.3933 H 0 0 0 0 0 0 0.2160 3.2088 0.3427 H 0 0 0 0 0 0 -0.7145 -1.4664 0.4763 H 0 0 0 0 0 0 -2.1328 -1.7249 -0.5128 H 0 0 0 0 0 0 -1.8412 -2.1139 -2.9834 H 0 0 0 0 0 0 -1.3162 -0.4473 -3.0912 H 0 0 0 0 0 0 0.7679 -1.0721 -4.1899 H 0 0 0 0 0 0 -0.5433 -1.8456 -5.0346 H 0 0 0 0 0 0 2.1625 -2.7685 -2.4590 H 0 0 0 0 0 0 1.5493 -4.4025 -2.4371 H 0 0 0 0 0 0 0.7944 -3.0246 -0.4418 H 0 0 0 0 0 0 -0.5353 -3.7051 -1.3570 H 0 0 0 0 0 0 -0.8341 -5.3498 -5.7526 H 0 0 0 0 0 0 2.5322 -4.3910 -5.7003 H 0 0 0 0 0 0 3.8742 -3.4867 -7.5780 H 0 0 0 0 0 0 2.7384 -2.5436 -9.5807 H 0 0 0 0 0 0 0.2569 -2.4813 -9.6846 H 0 0 0 0 0 0 -0.3081 -1.6163 -1.6058 N 0 3 0 0 0 0 0.4662 -0.9683 -1.6050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 47 48 1 0 0 0 M CHG 3 22 1 24 -1 47 1 M END > ZINC03889119 > 56.5213 > 9.26206e-05 > 1 > ZINC03889119-2529 $$$$ ZINC03889120 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.7899 -6.9049 0.5641 C 0 0 0 0 0 0 -8.4604 -5.4780 0.9543 C 0 0 0 0 0 0 -7.3222 -5.2051 1.7389 C 0 0 0 0 0 0 -7.0199 -3.8815 2.1102 C 0 0 0 0 0 0 -7.8541 -2.8210 1.6945 C 0 0 0 0 0 0 -9.0006 -3.0972 0.9181 C 0 0 0 0 0 0 -9.3007 -4.4221 0.5488 C 0 0 0 0 0 0 -7.5199 -1.3910 2.0708 C 0 0 0 0 0 0 -6.9636 0.8109 1.1040 C 0 0 0 0 0 0 -6.4498 1.5522 -0.1426 C 0 0 0 0 0 0 -5.1702 1.0020 -0.6119 N 0 0 0 0 0 0 -5.0122 -0.4494 -0.6916 C 0 0 0 0 0 0 -5.5551 -1.1555 0.5635 C 0 0 0 0 0 0 -4.0795 1.5963 -0.0648 N 0 0 0 0 0 0 -3.7227 2.7463 -0.5268 C 0 0 0 0 0 0 -2.5640 3.4961 0.0015 C 0 0 0 0 0 0 -1.5559 2.7991 0.7125 C 0 0 0 0 0 0 -0.4128 3.4669 1.1901 C 0 0 0 0 0 0 -0.2585 4.8445 0.9611 C 0 0 0 0 0 0 -1.2553 5.5520 0.2647 C 0 0 0 0 0 0 -2.4157 4.8983 -0.2090 C 0 0 0 0 0 0 -3.4387 5.7095 -0.8959 N 0 3 0 0 0 0 -3.0561 6.4872 -1.7615 O 0 0 0 0 0 0 -4.6104 5.5857 -0.5500 O 0 5 0 0 0 0 -9.4237 -7.3665 1.3220 H 0 0 0 0 0 0 -9.3179 -6.9393 -0.3895 H 0 0 0 0 0 0 -7.8839 -7.5040 0.4659 H 0 0 0 0 0 0 -6.6823 -6.0146 2.0638 H 0 0 0 0 0 0 -6.1451 -3.6981 2.7187 H 0 0 0 0 0 0 -9.6687 -2.3075 0.6045 H 0 0 0 0 0 0 -10.1836 -4.6303 -0.0405 H 0 0 0 0 0 0 -6.8526 -1.3662 2.9346 H 0 0 0 0 0 0 -8.4466 -0.9055 2.3830 H 0 0 0 0 0 0 -6.3499 1.0863 1.9642 H 0 0 0 0 0 0 -7.9803 1.1404 1.3246 H 0 0 0 0 0 0 -6.3621 2.6210 0.0638 H 0 0 0 0 0 0 -7.1707 1.4637 -0.9569 H 0 0 0 0 0 0 -5.5434 -0.7973 -1.5789 H 0 0 0 0 0 0 -3.9617 -0.7040 -0.8505 H 0 0 0 0 0 0 -4.8762 -0.9770 1.3995 H 0 0 0 0 0 0 -5.5571 -2.2314 0.3853 H 0 0 0 0 0 0 -4.2946 3.1947 -1.3416 H 0 0 0 0 0 0 -1.6416 1.7355 0.8832 H 0 0 0 0 0 0 0.3523 2.9201 1.7238 H 0 0 0 0 0 0 0.6221 5.3596 1.3201 H 0 0 0 0 0 0 -1.1369 6.6137 0.0967 H 0 0 0 0 0 0 -6.9178 -0.6668 0.9242 N 0 3 0 0 0 0 -7.5061 -0.8786 0.1309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 47 48 1 0 0 0 M CHG 3 22 1 24 -1 47 1 M END > ZINC03889120 > 52.4237 > 8.38325e-05 > 1 > ZINC03889120-2530 $$$$ ZINC03889121 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.6423 10.2967 3.5020 C 0 0 0 0 0 0 0.4537 9.2710 3.2933 C 0 0 0 0 0 0 0.3103 7.9687 3.8119 C 0 0 0 0 0 0 1.3314 7.0176 3.6275 C 0 0 0 0 0 0 2.5022 7.3637 2.9185 C 0 0 0 0 0 0 2.6494 8.6723 2.4092 C 0 0 0 0 0 0 1.6268 9.6216 2.5958 C 0 0 0 0 0 0 3.5945 6.3362 2.6962 C 0 0 0 0 0 0 4.8168 5.1325 0.9220 C 0 0 0 0 0 0 4.7885 4.6672 -0.5449 C 0 0 0 0 0 0 3.5727 3.9153 -0.8444 N 0 0 0 0 0 0 2.2857 4.4675 -0.4022 C 0 0 0 0 0 0 2.3460 4.9411 1.0605 C 0 0 0 0 0 0 3.7256 2.5976 -0.5442 N 0 0 0 0 0 0 3.1387 1.6666 -1.2269 C 0 0 0 0 0 0 2.3596 1.8420 -2.4720 C 0 0 0 0 0 0 2.8678 2.6121 -3.5420 C 0 0 0 0 0 0 2.1338 2.7503 -4.7351 C 0 0 0 0 0 0 0.8860 2.1143 -4.8755 C 0 0 0 0 0 0 0.3635 1.3311 -3.8183 C 0 0 0 0 0 0 1.1058 1.2019 -2.6269 C 0 0 0 0 0 0 0.5545 0.4454 -1.6331 O 0 0 0 0 0 0 -0.8466 0.6694 -3.8607 O 0 0 0 0 0 0 -1.5926 0.7174 -5.0693 C 0 0 0 0 0 0 -0.4776 10.8407 4.4327 H 0 0 0 0 0 0 -0.6661 11.0181 2.6845 H 0 0 0 0 0 0 -1.6214 9.8191 3.5547 H 0 0 0 0 0 0 -0.5827 7.6995 4.3598 H 0 0 0 0 0 0 1.2017 6.0269 4.0408 H 0 0 0 0 0 0 3.5444 8.9706 1.8816 H 0 0 0 0 0 0 1.7463 10.6251 2.2100 H 0 0 0 0 0 0 3.5191 5.5291 3.4278 H 0 0 0 0 0 0 4.5529 6.8269 2.8766 H 0 0 0 0 0 0 4.9851 4.2692 1.5693 H 0 0 0 0 0 0 5.6623 5.8060 1.0701 H 0 0 0 0 0 0 5.6676 4.0598 -0.7731 H 0 0 0 0 0 0 4.8296 5.5252 -1.2175 H 0 0 0 0 0 0 2.0337 5.3012 -1.0592 H 0 0 0 0 0 0 1.4859 3.7349 -0.5285 H 0 0 0 0 0 0 2.3797 4.0703 1.7182 H 0 0 0 0 0 0 1.4241 5.4748 1.2938 H 0 0 0 0 0 0 3.2087 0.6460 -0.8483 H 0 0 0 0 0 0 3.8337 3.0881 -3.4549 H 0 0 0 0 0 0 2.5330 3.3370 -5.5505 H 0 0 0 0 0 0 0.3519 2.2381 -5.8056 H 0 0 0 0 0 0 -0.2551 0.0719 -1.9604 H 0 0 0 0 0 0 -1.8933 1.7374 -5.3127 H 0 0 0 0 0 0 -1.0290 0.2979 -5.9040 H 0 0 0 0 0 0 -2.5010 0.1255 -4.9563 H 0 0 0 0 0 0 3.5422 5.7961 1.3153 N 0 3 0 0 0 0 3.4395 6.5997 0.7127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03889121 > 49.1135 > 9.07026e-05 > 1 > ZINC03889121-2531 $$$$ ZINC03889122 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -12.1681 6.2502 1.9691 C 0 0 0 0 0 0 -10.7137 6.6161 1.7511 C 0 0 0 0 0 0 -9.7260 6.1438 2.6382 C 0 0 0 0 0 0 -8.3759 6.4911 2.4432 C 0 0 0 0 0 0 -8.0054 7.3110 1.3553 C 0 0 0 0 0 0 -8.9976 7.7930 0.4740 C 0 0 0 0 0 0 -10.3471 7.4446 0.6719 C 0 0 0 0 0 0 -6.5498 7.6676 1.1264 C 0 0 0 0 0 0 -4.7086 7.4417 -0.5011 C 0 0 0 0 0 0 -4.1701 6.6479 -1.7058 C 0 0 0 0 0 0 -4.1321 5.2108 -1.4365 N 0 0 0 0 0 0 -5.3011 4.5829 -0.8115 C 0 0 0 0 0 0 -5.8270 5.4086 0.3776 C 0 0 0 0 0 0 -2.9661 4.8444 -0.8552 N 0 0 0 0 0 0 -2.3551 3.8048 -1.3169 C 0 0 0 0 0 0 -1.0893 3.2836 -0.7501 C 0 0 0 0 0 0 -0.5197 2.1537 -1.3757 C 0 0 0 0 0 0 0.6764 1.5925 -0.8943 C 0 0 0 0 0 0 1.3204 2.1535 0.2224 C 0 0 0 0 0 0 0.7735 3.2870 0.8709 C 0 0 0 0 0 0 -0.4289 3.8467 0.3795 C 0 0 0 0 0 0 -0.9407 4.9437 1.0163 O 0 0 0 0 0 0 1.3489 3.8904 1.9705 O 0 0 0 0 0 0 2.5680 3.3637 2.4729 C 0 0 0 0 0 0 -12.6496 6.9860 2.6140 H 0 0 0 0 0 0 -12.7110 6.2175 1.0238 H 0 0 0 0 0 0 -12.2599 5.2712 2.4409 H 0 0 0 0 0 0 -10.0051 5.5194 3.4763 H 0 0 0 0 0 0 -7.6372 6.1229 3.1418 H 0 0 0 0 0 0 -8.7452 8.4407 -0.3538 H 0 0 0 0 0 0 -11.1053 7.8217 -0.0013 H 0 0 0 0 0 0 -5.9736 7.5418 2.0455 H 0 0 0 0 0 0 -6.5038 8.7294 0.8769 H 0 0 0 0 0 0 -3.9566 7.4493 0.2907 H 0 0 0 0 0 0 -4.8642 8.4810 -0.7952 H 0 0 0 0 0 0 -3.1752 7.0024 -1.9859 H 0 0 0 0 0 0 -4.8041 6.8099 -2.5790 H 0 0 0 0 0 0 -6.0770 4.4844 -1.5725 H 0 0 0 0 0 0 -5.0625 3.5660 -0.4920 H 0 0 0 0 0 0 -5.1377 5.3087 1.2184 H 0 0 0 0 0 0 -6.7790 4.9869 0.7022 H 0 0 0 0 0 0 -2.7792 3.2689 -2.1687 H 0 0 0 0 0 0 -0.9953 1.7031 -2.2354 H 0 0 0 0 0 0 1.1036 0.7276 -1.3821 H 0 0 0 0 0 0 2.2360 1.6944 0.5630 H 0 0 0 0 0 0 -1.7009 5.2346 0.5320 H 0 0 0 0 0 0 3.3611 3.4094 1.7255 H 0 0 0 0 0 0 2.8891 3.9568 3.3292 H 0 0 0 0 0 0 2.4481 2.3341 2.8127 H 0 0 0 0 0 0 -5.9698 6.8529 0.0298 N 0 3 0 0 0 0 -6.6443 6.8919 -0.7209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03889122 > 52.4181 > 5.62442e-05 > 1 > ZINC03889122-2532 $$$$ ZINC03889123 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.2222 0.5555 3.3390 C 0 0 0 0 0 0 1.7675 -0.7466 2.7106 C 0 0 0 0 0 0 0.5273 -0.8146 2.0453 C 0 0 0 0 0 0 0.0992 -2.0255 1.4693 C 0 0 0 0 0 0 0.9129 -3.1763 1.5527 C 0 0 0 0 0 0 2.1501 -3.1095 2.2297 C 0 0 0 0 0 0 2.5753 -1.8972 2.8052 C 0 0 0 0 0 0 0.4682 -4.4766 0.9127 C 0 0 0 0 0 0 0.7942 -3.7552 -1.4455 C 0 0 0 0 0 0 1.6330 -3.9652 -2.7187 C 0 0 0 0 0 0 1.7077 -5.3778 -3.0987 N 0 0 0 0 0 0 1.9489 -6.3851 -2.0662 C 0 0 0 0 0 0 1.0999 -6.1302 -0.8081 C 0 0 0 0 0 0 0.7163 -5.7409 -3.9468 N 0 0 0 0 0 0 0.9004 -5.8809 -5.2224 C 0 0 0 0 0 0 2.0976 -5.7402 -6.0652 C 0 0 0 0 0 0 2.0050 -5.9420 -7.4017 C 0 0 0 0 0 0 0.8442 -6.3721 -8.1992 C 0 0 0 0 0 0 0.2220 -7.6200 -7.9731 C 0 0 0 0 0 0 -0.8759 -8.0210 -8.7590 C 0 0 0 0 0 0 -1.3523 -7.1810 -9.7835 C 0 0 0 0 0 0 -0.7250 -5.9440 -10.0255 C 0 0 0 0 0 0 0.3734 -5.5447 -9.2393 C 0 0 0 0 0 0 3.4377 -5.3560 -5.4505 C 0 0 0 0 0 0 1.8700 0.6205 4.3690 H 0 0 0 0 0 0 3.3102 0.6299 3.3449 H 0 0 0 0 0 0 1.8319 1.4133 2.7901 H 0 0 0 0 0 0 -0.1020 0.0631 1.9826 H 0 0 0 0 0 0 -0.8596 -2.0546 0.9705 H 0 0 0 0 0 0 2.7831 -3.9802 2.3278 H 0 0 0 0 0 0 3.5209 -1.8518 3.3289 H 0 0 0 0 0 0 0.6792 -5.2822 1.6186 H 0 0 0 0 0 0 -0.6125 -4.4788 0.7562 H 0 0 0 0 0 0 -0.2625 -3.8920 -1.6831 H 0 0 0 0 0 0 0.9103 -2.7217 -1.1174 H 0 0 0 0 0 0 2.6513 -3.6066 -2.5606 H 0 0 0 0 0 0 1.2310 -3.3734 -3.5443 H 0 0 0 0 0 0 3.0109 -6.3611 -1.8170 H 0 0 0 0 0 0 1.7556 -7.3838 -2.4646 H 0 0 0 0 0 0 1.4272 -6.8004 -0.0117 H 0 0 0 0 0 0 0.0581 -6.3790 -1.0203 H 0 0 0 0 0 0 0.0140 -6.1458 -5.7972 H 0 0 0 0 0 0 2.9007 -5.8044 -7.9916 H 0 0 0 0 0 0 0.5927 -8.2800 -7.2023 H 0 0 0 0 0 0 -1.3473 -8.9775 -8.5841 H 0 0 0 0 0 0 -2.1912 -7.4898 -10.3912 H 0 0 0 0 0 0 -1.0826 -5.3038 -10.8193 H 0 0 0 0 0 0 0.8524 -4.5963 -9.4372 H 0 0 0 0 0 0 3.7413 -6.0792 -4.6935 H 0 0 0 0 0 0 4.2273 -5.3328 -6.2027 H 0 0 0 0 0 0 3.3910 -4.3630 -5.0043 H 0 0 0 0 0 0 1.1823 -4.7101 -0.3669 N 0 3 0 0 0 0 2.1558 -4.5252 -0.1712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03889123 > 62.4947 > 6.19112e-05 > 1 > ZINC03889123-2533 $$$$ ZINC03889126 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.9548 2.2841 2.9643 C 0 0 0 0 0 0 -0.5770 0.9888 2.2741 C 0 0 0 0 0 0 -1.4843 -0.0889 2.2490 C 0 0 0 0 0 0 -1.1313 -1.2962 1.6172 C 0 0 0 0 0 0 0.1325 -1.4306 1.0023 C 0 0 0 0 0 0 1.0450 -0.3539 1.0383 C 0 0 0 0 0 0 0.6894 0.8520 1.6714 C 0 0 0 0 0 0 0.5082 -2.7199 0.2988 C 0 0 0 0 0 0 -1.0180 -2.4322 -1.6437 C 0 0 0 0 0 0 -1.0929 -2.2003 -3.1648 C 0 0 0 0 0 0 -0.2645 -3.1573 -3.9035 N 0 0 0 0 0 0 1.0943 -3.4186 -3.4279 C 0 0 0 0 0 0 1.1331 -3.6394 -1.9045 C 0 0 0 0 0 0 -0.9259 -4.3073 -4.1724 N 0 0 0 0 0 0 -1.4251 -4.4549 -5.3523 C 0 0 0 0 0 0 -2.1719 -5.6206 -5.7914 C 0 0 0 0 0 0 -2.6324 -5.6129 -7.0642 C 0 0 0 0 0 0 -3.4631 -6.6280 -7.7356 C 0 0 0 0 0 0 -3.2148 -6.9124 -9.0956 C 0 0 0 0 0 0 -3.9736 -7.8842 -9.7768 C 0 0 0 0 0 0 -4.9916 -8.5831 -9.1020 C 0 0 0 0 0 0 -5.2491 -8.3070 -7.7463 C 0 0 0 0 0 0 -4.4881 -7.3354 -7.0673 C 0 0 0 0 0 0 -2.3676 -6.7568 -4.7910 C 0 0 0 0 0 0 -0.6654 2.2499 4.0151 H 0 0 0 0 0 0 -0.4565 3.1362 2.5006 H 0 0 0 0 0 0 -2.0303 2.4573 2.9121 H 0 0 0 0 0 0 -2.4520 0.0073 2.7231 H 0 0 0 0 0 0 -1.8415 -2.1115 1.6179 H 0 0 0 0 0 0 2.0276 -0.4369 0.5954 H 0 0 0 0 0 0 1.3940 1.6723 1.7031 H 0 0 0 0 0 0 1.5360 -2.9618 0.5767 H 0 0 0 0 0 0 -0.1099 -3.5468 0.6544 H 0 0 0 0 0 0 -1.5735 -3.3373 -1.3900 H 0 0 0 0 0 0 -1.5192 -1.6057 -1.1386 H 0 0 0 0 0 0 -0.7458 -1.1949 -3.4088 H 0 0 0 0 0 0 -2.1289 -2.2534 -3.5073 H 0 0 0 0 0 0 1.7179 -2.5664 -3.7028 H 0 0 0 0 0 0 1.5139 -4.2815 -3.9507 H 0 0 0 0 0 0 2.1718 -3.6809 -1.5727 H 0 0 0 0 0 0 0.6897 -4.6096 -1.6703 H 0 0 0 0 0 0 -1.3102 -3.6766 -6.1100 H 0 0 0 0 0 0 -2.4126 -4.7628 -7.6966 H 0 0 0 0 0 0 -2.4329 -6.3888 -9.6261 H 0 0 0 0 0 0 -3.7736 -8.0949 -10.8176 H 0 0 0 0 0 0 -5.5749 -9.3285 -9.6238 H 0 0 0 0 0 0 -6.0334 -8.8391 -7.2275 H 0 0 0 0 0 0 -4.7126 -7.1272 -6.0326 H 0 0 0 0 0 0 -3.2658 -6.5913 -4.1960 H 0 0 0 0 0 0 -2.4611 -7.7160 -5.3007 H 0 0 0 0 0 0 -1.5218 -6.8564 -4.1101 H 0 0 0 0 0 0 0.3911 -2.5746 -1.1734 N 0 3 0 0 0 0 0.8472 -1.7012 -1.3950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03889126 > 56.5419 > 0.000110326 > 1 > ZINC03889126-2534 $$$$ ZINC03889238 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.1547 6.0459 0.1753 C 0 0 0 0 0 0 -4.6523 6.0405 -0.0447 C 0 0 0 0 0 0 -3.7904 6.0380 1.0717 C 0 0 0 0 0 0 -2.3947 6.0371 0.8947 C 0 0 0 0 0 0 -1.8464 6.0261 -0.4034 C 0 0 0 0 0 0 -2.7058 6.0520 -1.5216 C 0 0 0 0 0 0 -4.1062 6.0524 -1.3504 C 0 0 0 0 0 0 -5.0069 6.0750 -2.5727 C 0 0 0 0 0 0 -0.4667 6.0155 -0.5787 N 0 0 0 0 0 0 0.1728 4.9182 -0.6861 C 0 0 0 0 0 0 -0.2643 3.5038 -0.6679 C 0 0 0 0 0 0 -1.5337 2.9081 -0.5101 C 0 0 0 0 0 0 -1.6293 1.4997 -0.5293 C 0 0 0 0 0 0 -0.4754 0.7010 -0.7006 C 0 0 0 0 0 0 0.7932 1.2981 -0.8583 C 0 0 0 0 0 0 0.8664 2.7061 -0.8414 C 0 0 0 0 0 0 2.0006 3.5262 -0.9765 N 0 0 0 0 0 0 1.6682 4.8271 -0.8800 C 0 0 0 0 0 0 2.4701 5.7630 -0.9601 O 0 0 0 0 0 0 3.3760 3.0390 -1.1174 C 0 0 0 0 0 0 4.1912 3.9590 -3.2786 C 0 0 0 0 0 0 5.1069 5.0182 -3.9155 C 0 0 0 0 0 0 6.5748 4.7800 -3.5346 C 0 0 0 0 0 0 6.7225 4.7099 -2.0081 C 0 0 0 0 0 0 5.7721 3.6616 -1.4022 C 0 0 0 0 0 0 -6.5997 6.9444 -0.2529 H 0 0 0 0 0 0 -6.6143 5.1746 -0.2914 H 0 0 0 0 0 0 -6.4031 6.0255 1.2368 H 0 0 0 0 0 0 -4.1956 6.0440 2.0734 H 0 0 0 0 0 0 -1.7490 6.0441 1.7606 H 0 0 0 0 0 0 -2.2866 6.0708 -2.5169 H 0 0 0 0 0 0 -5.6391 6.9633 -2.5634 H 0 0 0 0 0 0 -4.4282 6.0885 -3.4965 H 0 0 0 0 0 0 -5.6483 5.1937 -2.5924 H 0 0 0 0 0 0 -2.4281 3.4985 -0.3730 H 0 0 0 0 0 0 -2.5956 1.0292 -0.4079 H 0 0 0 0 0 0 -0.5714 -0.3763 -0.7079 H 0 0 0 0 0 0 1.6623 0.6693 -0.9830 H 0 0 0 0 0 0 3.7190 2.8498 -0.0986 H 0 0 0 0 0 0 3.3774 2.0687 -1.6156 H 0 0 0 0 0 0 4.4074 2.9761 -3.7018 H 0 0 0 0 0 0 3.1536 4.1870 -3.5293 H 0 0 0 0 0 0 4.7998 6.0169 -3.5980 H 0 0 0 0 0 0 4.9990 5.0017 -5.0017 H 0 0 0 0 0 0 7.2021 5.5777 -3.9373 H 0 0 0 0 0 0 6.9326 3.8535 -3.9876 H 0 0 0 0 0 0 6.5214 5.6917 -1.5747 H 0 0 0 0 0 0 7.7558 4.4728 -1.7475 H 0 0 0 0 0 0 5.8654 3.6866 -0.3149 H 0 0 0 0 0 0 6.0665 2.6599 -1.7216 H 0 0 0 0 0 0 4.3631 3.9238 -1.8006 N 0 3 0 0 0 0 4.1374 4.8618 -1.4730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03889238 > 72.3647 > 8.12647e-05 > 1 > ZINC03889238-2535 $$$$ ZINC03889239 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.3051 -2.0264 0.5958 C 0 0 0 0 0 0 5.8263 -1.8654 0.2910 C 0 0 0 0 0 0 5.4296 -1.3890 -0.9759 C 0 0 0 0 0 0 4.0653 -1.2428 -1.2876 C 0 0 0 0 0 0 3.0821 -1.5604 -0.3287 C 0 0 0 0 0 0 3.4761 -2.0527 0.9326 C 0 0 0 0 0 0 4.8424 -2.2038 1.2505 C 0 0 0 0 0 0 5.2354 -2.7448 2.6139 C 0 0 0 0 0 0 1.7287 -1.4214 -0.6325 N 0 0 0 0 0 0 1.1371 -0.3067 -0.4524 C 0 0 0 0 0 0 -0.2762 -0.0478 -0.7263 C 0 0 0 0 0 0 -1.2691 -0.9002 -1.2414 C 0 0 0 0 0 0 -2.5709 -0.3798 -1.4141 C 0 0 0 0 0 0 -2.8599 0.9646 -1.0774 C 0 0 0 0 0 0 -1.8546 1.8119 -0.5601 C 0 0 0 0 0 0 -0.5637 1.2711 -0.3914 C 0 0 0 0 0 0 0.6033 1.8863 0.0969 N 0 0 0 0 0 0 1.6450 1.0305 0.0763 C 0 0 0 0 0 0 2.7860 1.3200 0.4486 O 0 0 0 0 0 0 0.7026 3.2920 0.4994 C 0 0 0 0 0 0 1.4116 3.2496 2.8825 C 0 0 0 0 0 0 2.6000 3.4797 3.8316 C 0 0 0 0 0 0 3.0692 4.9406 3.7844 C 0 0 0 0 0 0 3.3777 5.3529 2.3380 C 0 0 0 0 0 0 2.1787 5.0817 1.4116 C 0 0 0 0 0 0 7.5389 -3.0703 0.8066 H 0 0 0 0 0 0 7.9229 -1.7111 -0.2454 H 0 0 0 0 0 0 7.5870 -1.4260 1.4608 H 0 0 0 0 0 0 6.1707 -1.1438 -1.7227 H 0 0 0 0 0 0 3.7789 -0.8921 -2.2681 H 0 0 0 0 0 0 2.7224 -2.3257 1.6566 H 0 0 0 0 0 0 5.8006 -3.6710 2.5063 H 0 0 0 0 0 0 5.8519 -2.0234 3.1502 H 0 0 0 0 0 0 4.3599 -2.9601 3.2268 H 0 0 0 0 0 0 -1.0380 -1.9251 -1.4998 H 0 0 0 0 0 0 -3.3520 -1.0147 -1.8102 H 0 0 0 0 0 0 -3.8629 1.3428 -1.2216 H 0 0 0 0 0 0 -2.0960 2.8354 -0.3138 H 0 0 0 0 0 0 0.8849 3.8431 -0.4249 H 0 0 0 0 0 0 -0.2629 3.6415 0.8676 H 0 0 0 0 0 0 0.5410 3.8080 3.2321 H 0 0 0 0 0 0 1.1367 2.1936 2.9047 H 0 0 0 0 0 0 3.4255 2.8170 3.5634 H 0 0 0 0 0 0 2.3203 3.2135 4.8527 H 0 0 0 0 0 0 3.9543 5.0718 4.4101 H 0 0 0 0 0 0 2.3010 5.5934 4.2032 H 0 0 0 0 0 0 4.2556 4.8104 1.9814 H 0 0 0 0 0 0 3.6446 6.4109 2.3043 H 0 0 0 0 0 0 2.4604 5.3309 0.3868 H 0 0 0 0 0 0 1.3443 5.7337 1.6774 H 0 0 0 0 0 0 1.7525 3.6590 1.4929 N 0 3 0 0 0 0 2.5609 3.0969 1.2299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03889239 > 72.1371 > 6.95715e-05 > 1 > ZINC03889239-2536 $$$$ ZINC03889270 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.4068 4.3058 -0.8805 C 0 0 0 0 0 0 -1.0763 4.9724 -0.5824 C 0 0 0 0 0 0 0.0126 4.9839 -1.3766 C 0 0 0 0 0 0 1.3613 5.6490 -1.0250 C 0 0 1 0 0 0 1.5206 7.1258 -1.4028 C 0 0 0 0 0 0 0.5574 7.6858 -1.9349 O 0 0 0 0 0 0 2.7111 7.7226 -1.1645 N 0 0 0 0 0 0 3.8670 7.0071 -1.0000 C 0 0 0 0 0 0 4.9250 7.5688 -0.7288 O 0 0 0 0 0 0 3.8312 5.6628 -1.2604 N 0 0 0 0 0 0 2.6734 5.0040 -1.4932 C 0 0 0 0 0 0 2.5919 3.9174 -2.0790 O 0 0 0 0 0 0 5.1082 4.9401 -1.3940 C 0 0 0 0 0 0 2.7949 9.1932 -1.1962 C 0 0 0 0 0 0 -0.1902 5.1426 -3.9127 C 0 0 0 0 0 0 -1.5380 5.9001 -3.9258 C 0 0 0 0 0 0 -1.6798 6.8009 -5.1743 C 0 0 0 0 0 0 -0.2555 5.2474 -6.4715 C 0 0 0 0 0 0 -0.0926 4.3382 -5.2259 C 0 0 0 0 0 0 -1.6944 6.8712 -7.6630 C 0 0 0 0 0 0 -3.1370 7.3124 -7.8054 C 0 0 0 0 0 0 -4.1061 6.4101 -8.2978 C 0 0 0 0 0 0 -5.4512 6.8114 -8.4088 C 0 0 0 0 0 0 -5.8322 8.1131 -8.0332 C 0 0 0 0 0 0 -4.8678 9.0188 -7.5534 C 0 0 0 0 0 0 -3.5216 8.6221 -7.4415 C 0 0 0 0 0 0 -3.1993 5.0559 -0.9047 H 0 0 0 0 0 0 -2.4348 3.7531 -1.8175 H 0 0 0 0 0 0 -2.6518 3.6066 -0.0784 H 0 0 0 0 0 0 -1.0353 5.4808 0.3745 H 0 0 0 0 0 0 1.4112 5.6233 0.0657 H 0 0 0 0 0 0 5.7652 5.1467 -0.5461 H 0 0 0 0 0 0 5.0008 3.8547 -1.4360 H 0 0 0 0 0 0 5.6329 5.2559 -2.2972 H 0 0 0 0 0 0 3.3671 9.5718 -0.3462 H 0 0 0 0 0 0 3.2993 9.5274 -2.1043 H 0 0 0 0 0 0 1.8244 9.6910 -1.1531 H 0 0 0 0 0 0 0.6193 5.8745 -3.9155 H 0 0 0 0 0 0 -2.3738 5.1990 -3.8857 H 0 0 0 0 0 0 -1.6345 6.5304 -3.0393 H 0 0 0 0 0 0 -0.9410 7.6048 -5.1369 H 0 0 0 0 0 0 -2.6580 7.2846 -5.1441 H 0 0 0 0 0 0 0.5917 5.9337 -6.5420 H 0 0 0 0 0 0 -0.2257 4.6322 -7.3737 H 0 0 0 0 0 0 0.8723 3.8290 -5.2844 H 0 0 0 0 0 0 -0.8496 3.5512 -5.2484 H 0 0 0 0 0 0 -1.0292 7.7370 -7.6409 H 0 0 0 0 0 0 -1.4316 6.3038 -8.5585 H 0 0 0 0 0 0 -3.8385 5.4114 -8.6138 H 0 0 0 0 0 0 -6.1963 6.1290 -8.7962 H 0 0 0 0 0 0 -6.8643 8.4237 -8.1296 H 0 0 0 0 0 0 -5.1658 10.0236 -7.2844 H 0 0 0 0 0 0 -2.7978 9.3418 -7.0844 H 0 0 0 0 0 0 -0.0040 4.2847 -2.7029 N 0 3 0 0 0 0 -0.7190 3.5696 -2.6699 H 0 0 0 0 0 0 0.8859 3.7890 -2.7840 H 0 0 0 0 0 0 -1.5226 6.0329 -6.4449 N 0 3 0 0 0 0 -2.2984 5.3845 -6.5027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 54 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 57 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 57 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 54 1 57 1 M END > ZINC03889270 > 99.3907 > 5.32928e-05 > 1 > 4_ANR_3_5_11_31 > 4_ANR_3_5_11_31 > ZINC03889270-2537 $$$$ ZINC03889302 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.4853 -7.3780 6.3787 C 0 0 0 0 0 0 2.8218 -7.3092 5.1247 O 0 0 0 0 0 0 2.9291 -6.1490 4.3915 C 0 0 0 0 0 0 2.2692 -6.1201 3.1481 C 0 0 0 0 0 0 2.3224 -4.9769 2.3276 C 0 0 0 0 0 0 3.0493 -3.8375 2.7350 C 0 0 0 0 0 0 3.7021 -3.8567 3.9899 C 0 0 0 0 0 0 3.6471 -5.0020 4.8093 C 0 0 0 0 0 0 3.0769 -2.6383 1.8527 C 0 0 0 0 0 0 2.1050 -2.3338 1.1571 O 0 0 0 0 0 0 4.2867 -1.8314 1.8286 C 0 0 0 0 0 0 5.5513 -2.3686 1.9358 C 0 0 0 0 0 0 6.5265 -1.4258 1.7996 O 0 0 0 0 0 0 5.8890 -0.2269 1.5843 C 0 0 0 0 0 0 4.4790 -0.4130 1.6103 C 0 0 0 0 0 0 3.6801 0.7563 1.4177 C 0 0 0 0 0 0 4.2978 2.0089 1.1618 C 0 0 0 0 0 0 5.7006 2.1373 1.1321 C 0 0 0 0 0 0 6.5055 1.0097 1.3562 C 0 0 0 0 0 0 3.5282 3.1088 0.9246 O 0 0 0 0 0 0 2.1567 0.6919 1.5278 C 0 0 0 0 0 0 0.0068 0.0949 0.4863 C 0 0 0 0 0 0 -0.6631 -0.5570 -0.7353 C 0 0 0 0 0 0 -0.3482 0.2251 -2.0171 C 0 0 0 0 0 0 1.1699 0.3733 -2.1843 C 0 0 0 0 0 0 1.8149 0.9959 -0.9327 C 0 0 0 0 0 0 3.3102 -8.3570 6.8248 H 0 0 0 0 0 0 4.5635 -7.2554 6.2673 H 0 0 0 0 0 0 3.1050 -6.6275 7.0730 H 0 0 0 0 0 0 1.7149 -6.9898 2.8242 H 0 0 0 0 0 0 1.8030 -4.9861 1.3795 H 0 0 0 0 0 0 4.2459 -2.9922 4.3435 H 0 0 0 0 0 0 4.1609 -4.9764 5.7587 H 0 0 0 0 0 0 5.9116 -3.3798 2.0833 H 0 0 0 0 0 0 6.1753 3.0911 0.9415 H 0 0 0 0 0 0 7.5841 1.0812 1.3448 H 0 0 0 0 0 0 4.0162 3.9232 0.8835 H 0 0 0 0 0 0 1.7530 1.6641 1.8143 H 0 0 0 0 0 0 1.9061 0.0329 2.3597 H 0 0 0 0 0 0 -0.4269 1.0799 0.6697 H 0 0 0 0 0 0 -0.1998 -0.5104 1.3709 H 0 0 0 0 0 0 -1.7435 -0.6052 -0.5870 H 0 0 0 0 0 0 -0.3260 -1.5903 -0.8385 H 0 0 0 0 0 0 -0.7757 -0.2825 -2.8839 H 0 0 0 0 0 0 -0.8167 1.2103 -1.9779 H 0 0 0 0 0 0 1.6145 -0.6032 -2.3851 H 0 0 0 0 0 0 1.3871 0.9888 -3.0593 H 0 0 0 0 0 0 1.4875 2.0305 -0.8129 H 0 0 0 0 0 0 2.8942 1.0271 -1.0844 H 0 0 0 0 0 0 1.4760 0.2200 0.2931 N 0 3 0 0 0 0 1.8062 -0.7318 0.1625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03889302 > 25.0745 > 7.82121e-05 > 1 > ZINC03889302-2538 $$$$ ZINC03889303 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.0669 7.6455 6.4578 C 0 0 0 0 0 0 -0.4762 7.9740 5.1379 O 0 0 0 0 0 0 -0.4104 6.9964 4.1709 C 0 0 0 0 0 0 -0.8127 7.3600 2.8716 C 0 0 0 0 0 0 -0.7797 6.4277 1.8168 C 0 0 0 0 0 0 -0.3319 5.1081 2.0425 C 0 0 0 0 0 0 0.0599 4.7342 3.3495 C 0 0 0 0 0 0 0.0257 5.6691 4.4034 C 0 0 0 0 0 0 -0.3200 4.1400 0.9111 C 0 0 0 0 0 0 -1.1710 4.1869 0.0195 O 0 0 0 0 0 0 0.7288 3.1333 0.8803 C 0 0 0 0 0 0 2.0174 3.3790 1.3025 C 0 0 0 0 0 0 2.8401 2.3114 1.0990 O 0 0 0 0 0 0 2.0755 1.3298 0.5143 C 0 0 0 0 0 0 0.7338 1.7794 0.3663 C 0 0 0 0 0 0 -0.1867 0.8533 -0.2157 C 0 0 0 0 0 0 0.2641 -0.4201 -0.6539 C 0 0 0 0 0 0 1.6087 -0.8113 -0.4974 C 0 0 0 0 0 0 2.5227 0.0689 0.1015 C 0 0 0 0 0 0 -0.6080 -1.2857 -1.2435 O 0 0 0 0 0 0 -1.6722 1.1954 -0.3337 C 0 0 0 0 0 0 -1.5331 1.5255 -2.8221 C 0 0 0 0 0 0 -2.4000 2.2513 -3.8471 C 0 0 0 0 0 0 -3.7537 2.3502 -3.1459 C 0 0 0 0 0 0 -3.4202 2.4057 -1.6470 C 0 0 0 0 0 0 -0.1710 8.5234 7.0954 H 0 0 0 0 0 0 -0.6869 6.8550 6.8826 H 0 0 0 0 0 0 0.9799 7.3402 6.4868 H 0 0 0 0 0 0 -1.1515 8.3698 2.6871 H 0 0 0 0 0 0 -1.0973 6.7381 0.8312 H 0 0 0 0 0 0 0.3837 3.7253 3.5622 H 0 0 0 0 0 0 0.3351 5.3440 5.3854 H 0 0 0 0 0 0 2.4967 4.2481 1.7373 H 0 0 0 0 0 0 1.9547 -1.7826 -0.8264 H 0 0 0 0 0 0 3.5582 -0.2087 0.2396 H 0 0 0 0 0 0 -0.2541 -2.1553 -1.3905 H 0 0 0 0 0 0 -2.2735 0.2857 -0.3641 H 0 0 0 0 0 0 -1.9863 1.7089 0.5755 H 0 0 0 0 0 0 -0.4661 1.6894 -2.9808 H 0 0 0 0 0 0 -1.7216 0.4524 -2.8868 H 0 0 0 0 0 0 -2.4545 1.7275 -4.8031 H 0 0 0 0 0 0 -2.0020 3.2497 -4.0381 H 0 0 0 0 0 0 -4.3442 1.4571 -3.3594 H 0 0 0 0 0 0 -4.3354 3.2110 -3.4804 H 0 0 0 0 0 0 -4.0723 1.7307 -1.0893 H 0 0 0 0 0 0 -3.5712 3.4095 -1.2459 H 0 0 0 0 0 0 -1.9893 2.0391 -1.5127 N 0 3 0 0 0 0 -1.5140 2.9223 -1.3461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03889303 > 34.6623 > 7.08671e-05 > 1 > ZINC03889303-2539 $$$$ ZINC03889359 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.8356 -9.1812 2.9720 C 0 0 0 0 0 0 -0.3645 -8.8256 3.2204 C 0 0 0 0 0 0 -0.2580 -7.7275 4.1166 O 0 0 0 0 0 0 -0.2294 -6.4587 3.6637 C 0 0 0 0 0 0 -0.2926 -6.1780 2.4611 O 0 0 0 0 0 0 -0.1207 -5.4528 4.7321 C 0 0 0 0 0 0 -0.0476 -5.7485 6.1337 C 0 0 0 0 0 0 0.0400 -4.6569 6.9143 C 0 0 0 0 0 0 0.0524 -3.1842 6.0170 S 0 0 0 0 0 0 -0.0772 -4.0801 4.4951 C 0 0 0 0 0 0 -0.1262 -3.4881 3.2673 N 0 0 0 0 0 0 -0.0889 -2.1876 2.9373 C 0 0 0 0 0 0 -0.0032 -1.2452 3.7212 O 0 0 0 0 0 0 -0.1618 -1.8499 1.4548 C 0 0 0 0 0 0 -0.1708 0.1252 -0.0705 C 0 0 0 0 0 0 -0.0207 1.6299 -0.0561 C 0 0 0 0 0 0 -1.1537 2.4535 0.1244 C 0 0 0 0 0 0 -1.0085 3.8536 0.1622 C 0 0 0 0 0 0 0.2655 4.4347 0.0194 C 0 0 0 0 0 0 1.3962 3.6170 -0.1653 C 0 0 0 0 0 0 1.2556 2.2165 -0.2036 C 0 0 0 0 0 0 0.1162 -4.9116 8.3646 C 0 0 0 0 0 0 0.1774 -6.4584 8.4223 C 0 0 0 0 0 0 -0.0455 -6.9836 6.9747 C 0 0 0 0 0 0 -1.9175 -10.0496 2.3180 H 0 0 0 0 0 0 -2.3448 -9.4202 3.9061 H 0 0 0 0 0 0 -2.3695 -8.3578 2.4973 H 0 0 0 0 0 0 0.1500 -8.6229 2.2797 H 0 0 0 0 0 0 0.1428 -9.6789 3.6710 H 0 0 0 0 0 0 -0.2020 -4.1582 2.5095 H 0 0 0 0 0 0 -1.1138 -2.1993 1.0515 H 0 0 0 0 0 0 0.6438 -2.3551 0.9195 H 0 0 0 0 0 0 -1.1417 -0.1465 -0.4889 H 0 0 0 0 0 0 0.5928 -0.3175 -0.7127 H 0 0 0 0 0 0 -2.1440 2.0316 0.2283 H 0 0 0 0 0 0 -1.8743 4.4883 0.2957 H 0 0 0 0 0 0 0.3747 5.5106 0.0446 H 0 0 0 0 0 0 2.3712 4.0708 -0.2826 H 0 0 0 0 0 0 2.1382 1.6104 -0.3551 H 0 0 0 0 0 0 0.9987 -4.4487 8.8081 H 0 0 0 0 0 0 -0.7702 -4.5262 8.8698 H 0 0 0 0 0 0 1.1655 -6.7652 8.7680 H 0 0 0 0 0 0 -0.5479 -6.8709 9.1246 H 0 0 0 0 0 0 0.7445 -7.6756 6.6805 H 0 0 0 0 0 0 -0.9977 -7.5095 6.8952 H 0 0 0 0 0 0 -0.0435 -0.3856 1.3035 N 0 3 0 0 0 0 0.8414 -0.1059 1.7043 H 0 0 0 0 0 0 -0.7434 0.0310 1.9040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03889359 > 5.96337 > 0.000114111 > 1 > ZINC03889359-2540 $$$$ ZINC03889441 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 8.2269 5.3762 7.2248 C 0 0 0 0 0 0 8.0275 4.9652 5.7653 C 0 0 0 0 0 0 6.6601 5.1541 5.4340 O 0 0 0 0 0 0 6.2301 4.8508 4.1597 C 0 0 0 0 0 0 7.0772 4.3500 3.1420 C 0 0 0 0 0 0 6.5703 4.0568 1.8605 C 0 0 0 0 0 0 5.1944 4.2429 1.5823 C 0 0 0 0 0 0 4.3588 4.7722 2.5906 C 0 0 0 0 0 0 4.8632 5.0679 3.8801 C 0 0 0 0 0 0 4.0901 5.5667 4.9069 O 0 0 0 0 0 0 2.7058 5.7929 4.6885 C 0 0 0 0 0 0 2.0984 6.3266 5.9865 C 0 0 0 0 0 0 4.6152 3.9372 0.1938 C 0 0 2 0 0 0 4.4253 4.9273 -0.2285 H 0 0 0 0 0 0 6.9585 3.7980 -0.6172 C 0 0 0 0 0 0 7.5161 3.5462 0.7882 C 0 0 0 0 0 0 3.2892 3.1674 0.1834 C 0 0 0 0 0 0 2.8564 2.3480 1.1667 C 0 0 0 0 0 0 1.6560 1.6825 1.1533 O 0 0 0 0 0 0 0.7577 1.9350 0.1416 C 0 0 0 0 0 0 -0.5242 1.3551 0.2116 C 0 0 0 0 0 0 -1.4622 1.5800 -0.8146 C 0 0 0 0 0 0 -1.1219 2.3854 -1.9184 C 0 0 0 0 0 0 0.1575 2.9693 -1.9959 C 0 0 0 0 0 0 1.0973 2.7469 -0.9654 C 0 0 0 0 0 0 2.4443 3.3524 -1.0130 C 0 0 0 0 0 0 2.8940 3.9303 -2.0048 O 0 0 0 0 0 0 9.2655 5.2497 7.5305 H 0 0 0 0 0 0 7.9578 6.4219 7.3759 H 0 0 0 0 0 0 7.6061 4.7736 7.8883 H 0 0 0 0 0 0 8.3105 3.9192 5.6378 H 0 0 0 0 0 0 8.6639 5.5759 5.1231 H 0 0 0 0 0 0 8.1279 4.1893 3.3323 H 0 0 0 0 0 0 3.3180 4.9485 2.3657 H 0 0 0 0 0 0 2.5595 6.5217 3.8899 H 0 0 0 0 0 0 2.2065 4.8649 4.4058 H 0 0 0 0 0 0 1.0314 6.5181 5.8724 H 0 0 0 0 0 0 2.2257 5.6118 6.7999 H 0 0 0 0 0 0 2.5763 7.2596 6.2863 H 0 0 0 0 0 0 7.5945 3.3244 -1.3668 H 0 0 0 0 0 0 6.9501 4.8676 -0.8374 H 0 0 0 0 0 0 7.6892 2.4813 0.9539 H 0 0 0 0 0 0 8.4862 4.0366 0.8927 H 0 0 0 0 0 0 3.4019 2.1456 2.0783 H 0 0 0 0 0 0 -0.7906 0.7328 1.0544 H 0 0 0 0 0 0 -2.4447 1.1325 -0.7555 H 0 0 0 0 0 0 -1.8448 2.5555 -2.7047 H 0 0 0 0 0 0 0.4087 3.5888 -2.8462 H 0 0 0 0 0 0 5.5847 3.2645 -0.7086 N 0 3 0 0 0 0 5.2423 3.3681 -1.6571 H 0 0 0 0 0 0 5.6121 2.2828 -0.4744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 49 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 49 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03889441 > 13_R_49_17_7_14 > 28.7753 > 7.49023e-05 > 1 > 13_R_49_17_7_14 > 13_R_49_17_7_14 > ZINC03889441-2541 $$$$ ZINC03889616 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.6607 8.8502 1.7721 C 0 0 0 0 0 0 -1.6942 7.8259 1.2040 C 0 0 0 0 0 0 -0.8373 7.1243 2.0760 C 0 0 0 0 0 0 0.0649 6.1697 1.5707 C 0 0 0 0 0 0 0.1250 5.8958 0.1881 C 0 0 0 0 0 0 -0.7304 6.6080 -0.6802 C 0 0 0 0 0 0 -1.6393 7.5668 -0.1853 C 0 0 0 0 0 0 -2.5444 8.3071 -1.1543 C 0 0 0 0 0 0 1.0663 4.8914 -0.3383 C 0 0 0 0 0 0 0.6645 3.6795 -0.9600 C 0 0 0 0 0 0 -0.6925 3.3040 -1.1068 C 0 0 0 0 0 0 -1.0278 2.0835 -1.7252 C 0 0 0 0 0 0 -0.0137 1.2282 -2.1970 C 0 0 0 0 0 0 1.3421 1.5865 -2.0513 C 0 0 0 0 0 0 1.6852 2.8143 -1.4321 C 0 0 0 0 0 0 3.0258 3.2370 -1.2491 C 0 0 0 0 0 0 3.3307 4.4075 -0.6484 N 0 0 0 0 0 0 2.3770 5.2121 -0.1837 N 0 0 0 0 0 0 4.0768 2.4785 -1.6244 N 0 0 0 0 0 0 5.4625 2.8865 -1.8636 C 0 0 0 0 0 0 6.3215 2.9460 -0.5811 C 0 0 0 0 0 0 6.5334 5.3748 -0.0441 C 0 0 0 0 0 0 5.8892 6.4961 0.7924 C 0 0 0 0 0 0 6.0216 6.1683 2.1707 O 0 0 0 0 0 0 5.3383 4.9702 2.5182 C 0 0 0 0 0 0 5.9649 3.7975 1.7410 C 0 0 0 0 0 0 -3.6898 8.5763 1.5387 H 0 0 0 0 0 0 -2.5739 8.9240 2.8564 H 0 0 0 0 0 0 -2.4616 9.8374 1.3543 H 0 0 0 0 0 0 -0.8688 7.3148 3.1394 H 0 0 0 0 0 0 0.7142 5.6395 2.2514 H 0 0 0 0 0 0 -0.6843 6.4110 -1.7419 H 0 0 0 0 0 0 -3.5923 8.1220 -0.9168 H 0 0 0 0 0 0 -2.3628 9.3809 -1.1025 H 0 0 0 0 0 0 -2.3751 7.9903 -2.1837 H 0 0 0 0 0 0 -1.4845 3.9440 -0.7418 H 0 0 0 0 0 0 -2.0660 1.7996 -1.8371 H 0 0 0 0 0 0 -0.2831 0.2932 -2.6707 H 0 0 0 0 0 0 2.0923 0.9085 -2.4235 H 0 0 0 0 0 0 3.7967 1.6268 -2.0918 H 0 0 0 0 0 0 5.9039 2.1613 -2.5494 H 0 0 0 0 0 0 5.4789 3.8415 -2.3920 H 0 0 0 0 0 0 6.2253 1.9965 -0.0516 H 0 0 0 0 0 0 7.3792 3.0453 -0.8321 H 0 0 0 0 0 0 7.6065 5.3327 0.1505 H 0 0 0 0 0 0 6.4076 5.5977 -1.1046 H 0 0 0 0 0 0 4.8387 6.6373 0.5321 H 0 0 0 0 0 0 6.3924 7.4449 0.6031 H 0 0 0 0 0 0 4.2720 5.0643 2.3030 H 0 0 0 0 0 0 5.4331 4.8057 3.5921 H 0 0 0 0 0 0 5.4220 2.8796 1.9728 H 0 0 0 0 0 0 7.0007 3.6481 2.0509 H 0 0 0 0 0 0 5.9033 4.0721 0.2859 N 0 3 0 0 0 0 4.9108 4.1817 0.0601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03889616 > 59.2404 > 8.46084e-05 > 1 > ZINC03889616-2542 $$$$ ZINC03889637 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.0604 0.7273 9.9773 C 0 0 0 0 0 0 -1.1663 1.4684 10.4791 C 0 0 0 0 0 0 -2.2874 0.9501 9.8924 C 0 0 0 0 0 0 -1.9351 -0.0510 9.0364 O 0 0 0 0 0 0 -0.5844 -0.1900 9.1133 C 0 0 0 0 0 0 -3.6738 1.2957 10.0166 C 0 0 0 0 0 0 -4.7781 1.0980 9.2576 C 0 0 0 0 0 0 -4.8507 0.4895 7.9355 C 0 0 0 0 0 0 -5.8318 -0.1511 7.5720 O 0 0 0 0 0 0 -3.7606 0.7606 7.1862 N 0 0 0 0 0 0 -3.4386 0.4788 5.8926 C 0 0 0 0 0 0 -4.4085 -0.1913 4.6978 S 0 0 0 0 0 0 -2.1358 0.8390 5.7103 N 0 0 0 0 0 0 -1.3804 0.8068 4.5070 C 0 0 0 0 0 0 -1.7951 1.5092 3.3534 C 0 0 0 0 0 0 -1.0372 1.4427 2.1699 C 0 0 0 0 0 0 0.1608 0.6978 2.1350 C 0 0 0 0 0 0 0.6011 0.0342 3.3015 C 0 0 0 0 0 0 -0.1626 0.0966 4.4843 C 0 0 0 0 0 0 0.9546 0.5908 0.8454 C 0 0 0 0 0 0 1.6305 2.9781 0.6641 C 0 0 0 0 0 0 2.8336 3.9379 0.6409 C 0 0 0 0 0 0 3.7183 3.5398 -0.3968 O 0 0 0 0 0 0 4.2527 2.2383 -0.2025 C 0 0 0 0 0 0 3.0960 1.2219 -0.2099 C 0 0 0 0 0 0 0.9840 0.8404 10.2323 H 0 0 0 0 0 0 -1.1446 2.2756 11.1981 H 0 0 0 0 0 0 -0.1636 -0.9816 8.5089 H 0 0 0 0 0 0 -3.8785 1.7954 10.9529 H 0 0 0 0 0 0 -5.7214 1.4352 9.6630 H 0 0 0 0 0 0 -3.0583 1.2236 7.7352 H 0 0 0 0 0 0 -1.6015 1.0274 6.5435 H 0 0 0 0 0 0 -2.7210 2.0687 3.3625 H 0 0 0 0 0 0 -1.4027 1.9520 1.2890 H 0 0 0 0 0 0 1.5070 -0.5553 3.2977 H 0 0 0 0 0 0 0.1692 -0.4383 5.3632 H 0 0 0 0 0 0 0.2990 0.7278 -0.0172 H 0 0 0 0 0 0 1.3396 -0.4286 0.7753 H 0 0 0 0 0 0 1.0573 3.0898 -0.2585 H 0 0 0 0 0 0 0.9674 3.2611 1.4828 H 0 0 0 0 0 0 3.3529 3.9475 1.6009 H 0 0 0 0 0 0 2.4991 4.9586 0.4505 H 0 0 0 0 0 0 4.8163 2.1937 0.7311 H 0 0 0 0 0 0 4.9543 2.0188 -1.0084 H 0 0 0 0 0 0 3.4900 0.2201 -0.0289 H 0 0 0 0 0 0 2.6337 1.2045 -1.1992 H 0 0 0 0 0 0 2.0745 1.5653 0.8137 N 0 3 0 0 0 0 2.5195 1.4904 1.7185 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03889637 > 40.1206 > 8.69474e-05 > 1 > ZINC03889637-2543 $$$$ ZINC03889668 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.3394 4.2544 -2.3812 C 0 0 0 0 0 0 -3.4287 4.1767 -1.2240 N 0 0 0 0 0 0 -3.0787 2.9648 -0.7386 C 0 0 0 0 0 0 -3.6465 1.9072 -1.0460 O 0 0 0 0 0 0 -1.8920 2.8673 0.2377 C 0 0 1 0 0 0 -2.0343 4.1035 1.1401 C 0 0 0 0 0 0 -1.7730 3.9606 2.3345 O 0 0 0 0 0 0 -2.4186 5.2765 0.5848 N 0 0 0 0 0 0 -3.0381 5.3470 -0.6315 C 0 0 0 0 0 0 -3.3123 6.4305 -1.1423 O 0 0 0 0 0 0 -2.2545 6.5222 1.3564 C 0 0 0 0 0 0 -1.5676 1.5320 0.9562 C 0 0 0 0 0 0 -0.3548 1.1918 1.4373 C 0 0 0 0 0 0 -2.5526 -0.8367 0.7178 C 0 0 0 0 0 0 -2.0720 -1.0283 -0.7413 C 0 0 0 0 0 0 -1.9250 -2.5206 -1.1224 C 0 0 0 0 0 0 -3.6980 -3.1272 0.4852 C 0 0 0 0 0 0 -3.8618 -1.6397 0.8871 C 0 0 0 0 0 0 -3.0947 -4.7121 -1.3170 C 0 0 0 0 0 0 -2.9593 -4.8261 -2.8220 C 0 0 0 0 0 0 -4.0927 -4.6557 -3.6479 C 0 0 0 0 0 0 -3.9639 -4.7381 -5.0476 C 0 0 0 0 0 0 -2.7070 -4.9944 -5.6265 C 0 0 0 0 0 0 -1.5777 -5.1768 -4.8067 C 0 0 0 0 0 0 -1.7019 -5.0957 -3.4067 C 0 0 0 0 0 0 -5.3188 4.6209 -2.0683 H 0 0 0 0 0 0 -3.9577 4.9496 -3.1323 H 0 0 0 0 0 0 -4.4922 3.3054 -2.8972 H 0 0 0 0 0 0 -1.0124 3.0698 -0.3767 H 0 0 0 0 0 0 -1.8280 7.3164 0.7399 H 0 0 0 0 0 0 -3.2214 6.8732 1.7205 H 0 0 0 0 0 0 -1.5946 6.4244 2.2205 H 0 0 0 0 0 0 -0.1511 0.2585 1.9432 H 0 0 0 0 0 0 0.4848 1.8707 1.3419 H 0 0 0 0 0 0 -1.8062 -1.2586 1.3939 H 0 0 0 0 0 0 -2.7655 -0.5521 -1.4373 H 0 0 0 0 0 0 -1.1104 -0.5348 -0.8959 H 0 0 0 0 0 0 -1.1186 -2.9768 -0.5439 H 0 0 0 0 0 0 -1.6223 -2.5823 -2.1696 H 0 0 0 0 0 0 -3.0178 -3.6275 1.1785 H 0 0 0 0 0 0 -4.6606 -3.6345 0.5817 H 0 0 0 0 0 0 -4.2022 -1.5910 1.9240 H 0 0 0 0 0 0 -4.6590 -1.1922 0.2888 H 0 0 0 0 0 0 -2.2597 -5.2093 -0.8188 H 0 0 0 0 0 0 -3.9959 -5.2547 -1.0232 H 0 0 0 0 0 0 -5.0742 -4.4791 -3.2303 H 0 0 0 0 0 0 -4.8302 -4.6199 -5.6853 H 0 0 0 0 0 0 -2.6118 -5.0688 -6.7019 H 0 0 0 0 0 0 -0.6187 -5.3926 -5.2592 H 0 0 0 0 0 0 -0.8219 -5.2555 -2.7989 H 0 0 0 0 0 0 -2.7413 0.5999 1.0863 N 0 3 0 0 0 0 -3.4749 0.9546 0.4732 H 0 0 0 0 0 0 -3.0877 0.6579 2.0377 H 0 0 0 0 0 0 -3.1887 -3.2843 -0.9061 N 0 3 0 0 0 0 -3.8816 -2.9074 -1.5418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 51 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 54 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 51 1 54 1 M END > ZINC03889668 > 112.936 > 8.39743e-05 > 1 > 5_ANR_3_6_12_29 > 5_ANR_3_6_12_29 > ZINC03889668-2544 $$$$ ZINC03889685 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.9188 5.0686 0.5039 C 0 0 0 0 0 0 -4.7797 3.6588 0.5233 O 0 0 0 0 0 0 -3.6366 3.0855 0.1211 C 0 0 0 0 0 0 -2.6600 3.7608 -0.2272 O 0 0 0 0 0 0 -3.6349 1.6063 0.1810 C 0 0 0 0 0 0 -4.8018 0.7522 0.2743 C 0 0 0 0 0 0 -4.4770 -0.5737 0.3545 C 0 0 0 0 0 0 -2.7716 -0.8381 0.2802 S 0 0 0 0 0 0 -2.4479 0.8816 0.1477 C 0 0 0 0 0 0 -1.1925 1.4028 0.0246 N 0 0 0 0 0 0 0.0069 0.7977 0.0643 C 0 0 0 0 0 0 0.1933 -0.3989 0.2633 O 0 0 0 0 0 0 1.2229 1.7045 -0.1483 C 0 0 0 0 0 0 2.5534 0.9179 -0.0591 C 0 0 0 0 0 0 3.9988 2.3524 -1.4892 C 0 0 0 0 0 0 5.2013 3.3132 -1.4911 C 0 0 0 0 0 0 6.4659 2.6209 -0.9660 C 0 0 0 0 0 0 6.1971 2.0059 0.4136 C 0 0 0 0 0 0 4.9753 1.0710 0.3754 C 0 0 0 0 0 0 -6.1862 1.2235 0.2692 C 0 0 0 0 0 0 -6.9431 1.2025 1.4587 C 0 0 0 0 0 0 -8.2784 1.6514 1.4564 C 0 0 0 0 0 0 -8.8630 2.1169 0.2626 C 0 0 0 0 0 0 -8.1132 2.1305 -0.9295 C 0 0 0 0 0 0 -6.7779 1.6818 -0.9267 C 0 0 0 0 0 0 -4.7894 5.4584 -0.5065 H 0 0 0 0 0 0 -5.9143 5.3460 0.8505 H 0 0 0 0 0 0 -4.1856 5.5418 1.1582 H 0 0 0 0 0 0 -5.1504 -1.4158 0.4340 H 0 0 0 0 0 0 -1.1913 2.4043 -0.1280 H 0 0 0 0 0 0 1.1095 2.1810 -1.1220 H 0 0 0 0 0 0 1.1934 2.4911 0.6068 H 0 0 0 0 0 0 2.5665 0.3827 0.8934 H 0 0 0 0 0 0 2.5947 0.1496 -0.8347 H 0 0 0 0 0 0 4.1658 1.5469 -2.2076 H 0 0 0 0 0 0 3.1194 2.8973 -1.8329 H 0 0 0 0 0 0 4.9817 4.1922 -0.8824 H 0 0 0 0 0 0 5.3788 3.6849 -2.5022 H 0 0 0 0 0 0 7.2909 3.3335 -0.9081 H 0 0 0 0 0 0 6.7830 1.8442 -1.6647 H 0 0 0 0 0 0 6.0426 2.7982 1.1483 H 0 0 0 0 0 0 7.0775 1.4537 0.7482 H 0 0 0 0 0 0 4.7916 0.6879 1.3811 H 0 0 0 0 0 0 5.1885 0.2039 -0.2536 H 0 0 0 0 0 0 -6.4982 0.8453 2.3762 H 0 0 0 0 0 0 -8.8554 1.6364 2.3700 H 0 0 0 0 0 0 -9.8885 2.4585 0.2605 H 0 0 0 0 0 0 -8.5645 2.4811 -1.8466 H 0 0 0 0 0 0 -6.2081 1.6883 -1.8444 H 0 0 0 0 0 0 3.7663 1.7772 -0.1338 N 0 3 0 0 0 0 3.6160 2.5522 0.4971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03889685 > 45.9916 > 0.0001086 > 1 > ZINC03889685-2545 $$$$ ZINC03889721 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 5.9331 9.4629 -2.0421 C 0 0 0 0 0 0 6.0865 8.7853 -0.6746 C 0 0 0 0 0 0 5.4033 7.5389 -0.6517 O 0 0 0 0 0 0 4.1207 7.4568 -0.2583 C 0 0 0 0 0 0 3.4493 8.4309 0.0820 O 0 0 0 0 0 0 3.5920 6.0591 -0.2800 C 0 0 0 0 0 0 4.3547 4.9070 -0.3716 C 0 0 0 0 0 0 3.6033 3.7533 -0.3263 O 0 0 0 0 0 0 2.2853 4.1299 -0.1997 C 0 0 0 0 0 0 2.2445 5.5376 -0.1831 C 0 0 0 0 0 0 0.9515 6.1504 -0.0868 C 0 0 0 0 0 0 -0.2118 5.3320 0.0410 C 0 0 0 0 0 0 -0.1121 3.9197 0.0205 C 0 0 0 0 0 0 1.1546 3.3086 -0.1044 C 0 0 0 0 0 0 1.2768 1.9046 -0.1293 C 0 0 0 0 0 0 0.1262 1.0998 -0.0285 C 0 0 0 0 0 0 -1.1417 1.6992 0.0972 C 0 0 0 0 0 0 -1.2616 3.1031 0.1218 C 0 0 0 0 0 0 -1.4734 5.8812 0.1444 O 0 0 0 0 0 0 -1.5678 7.1709 0.6489 C 0 0 0 0 0 0 0.7605 7.6577 -0.1381 C 0 0 0 0 0 0 -0.8630 9.5077 -0.1283 C 0 0 0 0 0 0 -2.1936 9.8996 -0.6703 C 0 0 0 0 0 0 -3.2233 10.6689 -0.2045 C 0 0 0 0 0 0 -4.2369 10.6198 -1.2011 C 0 0 0 0 0 0 -3.7540 9.8211 -2.1981 C 0 0 0 0 0 0 -2.5087 9.3673 -1.8848 O 0 0 0 0 0 0 5.8237 4.6456 -0.4906 C 0 0 0 0 0 0 6.3120 8.8243 -2.8406 H 0 0 0 0 0 0 4.8901 9.6932 -2.2589 H 0 0 0 0 0 0 6.4925 10.3982 -2.0732 H 0 0 0 0 0 0 5.7410 9.4424 0.1251 H 0 0 0 0 0 0 7.1425 8.5946 -0.4818 H 0 0 0 0 0 0 2.2501 1.4438 -0.2246 H 0 0 0 0 0 0 0.2168 0.0227 -0.0469 H 0 0 0 0 0 0 -2.0238 1.0792 0.1749 H 0 0 0 0 0 0 -2.2445 3.5406 0.2185 H 0 0 0 0 0 0 -1.2397 7.2083 1.6902 H 0 0 0 0 0 0 -2.6114 7.4858 0.5873 H 0 0 0 0 0 0 1.1438 8.0813 0.7910 H 0 0 0 0 0 0 1.3085 8.0661 -0.9871 H 0 0 0 0 0 0 -0.7775 9.7882 0.9227 H 0 0 0 0 0 0 -0.0906 10.0587 -0.6677 H 0 0 0 0 0 0 -3.2540 11.2090 0.7325 H 0 0 0 0 0 0 -5.2013 11.1108 -1.1937 H 0 0 0 0 0 0 -4.1508 9.4925 -3.1503 H 0 0 0 0 0 0 6.0399 3.5775 -0.4445 H 0 0 0 0 0 0 6.2107 5.0203 -1.4384 H 0 0 0 0 0 0 6.3739 5.1284 0.3171 H 0 0 0 0 0 0 -0.6509 8.0534 -0.2913 N 0 3 2 0 0 0 -0.9143 7.8532 -1.2473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 50 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03889721 > 50_R_20_22_21_51 > 17.0769 > 6.91487e-05 > 1 > 50_R_20_22_21_51 > 50_R_20_22_21_51 > ZINC03889721-2546 $$$$ ZINC03889744 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 5.5681 -0.2170 -6.3549 C 0 0 0 0 0 0 5.0399 1.0274 -5.9654 C 0 0 0 0 0 0 4.6353 1.2355 -4.6334 C 0 0 0 0 0 0 4.7566 0.1997 -3.6828 C 0 0 0 0 0 0 5.2879 -1.0532 -4.0780 C 0 0 0 0 0 0 5.6905 -1.2562 -5.4141 C 0 0 0 0 0 0 5.3937 -2.1957 -3.0852 C 0 0 0 0 0 0 5.3103 -1.7088 -1.6325 C 0 0 0 0 0 0 4.3318 0.4594 -2.2437 C 0 0 0 0 0 0 3.8080 -0.5614 -0.0397 C 0 0 0 0 0 0 2.4538 0.1086 0.0945 C 0 0 0 0 0 0 1.2764 -0.6420 -0.1065 C 0 0 0 0 0 0 0.0179 -0.0229 0.0094 C 0 0 0 0 0 0 -0.0843 1.3490 0.3248 C 0 0 0 0 0 0 1.0982 2.0939 0.5423 C 0 0 0 0 0 0 2.3604 1.4786 0.4228 C 0 0 0 0 0 0 -1.4445 1.9700 0.4870 C 0 0 0 0 0 0 -2.4060 1.2895 0.8331 O 0 0 0 0 0 0 -1.5368 3.2668 0.1694 N 0 0 0 0 0 0 -2.7655 4.0502 0.2350 C 0 0 1 0 0 0 -3.6065 3.4385 -0.1008 H 0 0 0 0 0 0 -3.0254 4.6265 1.6456 C 0 0 0 0 0 0 -3.0731 6.1449 1.3933 C 0 0 2 0 0 0 -2.9376 6.7432 2.2954 H 0 0 0 0 0 0 -4.3509 6.4939 0.6065 C 0 0 0 0 0 0 -4.0487 5.9389 -0.7995 C 0 0 0 0 0 0 -2.6466 5.3265 -0.6258 C 0 0 1 0 0 0 -2.1259 5.1821 -1.5735 H 0 0 0 0 0 0 -1.9946 6.3197 0.3326 C 0 0 0 0 0 0 5.8776 -0.3746 -7.3792 H 0 0 0 0 0 0 4.9477 1.8229 -6.6923 H 0 0 0 0 0 0 4.2369 2.2011 -4.3533 H 0 0 0 0 0 0 6.0916 -2.2092 -5.7319 H 0 0 0 0 0 0 6.3317 -2.7312 -3.2448 H 0 0 0 0 0 0 4.5930 -2.9063 -3.2975 H 0 0 0 0 0 0 6.2299 -1.1886 -1.3565 H 0 0 0 0 0 0 5.2271 -2.5738 -0.9722 H 0 0 0 0 0 0 3.3998 1.0271 -2.2584 H 0 0 0 0 0 0 5.0860 1.0926 -1.7730 H 0 0 0 0 0 0 4.5800 0.0358 0.4498 H 0 0 0 0 0 0 3.7637 -1.5103 0.4983 H 0 0 0 0 0 0 1.3139 -1.6985 -0.3332 H 0 0 0 0 0 0 -0.8845 -0.6052 -0.1289 H 0 0 0 0 0 0 1.0436 3.1358 0.8264 H 0 0 0 0 0 0 3.2475 2.0692 0.6063 H 0 0 0 0 0 0 -0.7074 3.7362 -0.1506 H 0 0 0 0 0 0 -3.9551 4.2512 2.0761 H 0 0 0 0 0 0 -2.2225 4.3783 2.3414 H 0 0 0 0 0 0 -5.2441 6.0493 1.0482 H 0 0 0 0 0 0 -4.5033 7.5738 0.5684 H 0 0 0 0 0 0 -4.0333 6.7456 -1.5339 H 0 0 0 0 0 0 -4.7886 5.2072 -1.1272 H 0 0 0 0 0 0 -1.0028 6.0179 0.6727 H 0 0 0 0 0 0 -1.9411 7.3352 -0.0650 H 0 0 0 0 0 0 4.1546 -0.7940 -1.4636 N 0 3 2 0 0 0 3.3569 -1.2567 -1.8765 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 55 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 55 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03889744 > 20_S_19_27_22_21 > 23_R_22_29_25_24 > 27_S_20_29_26_28 > 55_R_10_9_8_56 > 60.7331 > 6.87266e-05 > 1 > 20_S_19_27_22_21 > 23_R_22_29_25_24 > 27_S_20_29_26_28 > 55_R_10_9_8_56 > 20_S_19_27_22_21 > 23_R_22_29_25_24 > 27_S_20_29_26_28 > 55_R_10_9_8_56 > ZINC03889744-2547 $$$$ ZINC03889812 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.3960 2.5175 0.4347 C 0 0 0 0 0 0 1.9077 1.9131 -0.8827 C 0 0 0 0 0 0 1.0442 3.4950 -2.5847 C 0 0 0 0 0 0 -0.2785 3.9452 -3.2267 C 0 0 0 0 0 0 1.0618 1.0625 -3.0501 C 0 0 0 0 0 0 0.2920 -0.2177 -2.6607 C 0 0 0 0 0 0 0.3261 -1.3100 -3.7565 C 0 0 1 0 0 0 -0.6444 -1.0824 -4.9096 C 0 0 0 0 0 0 -0.6883 -0.0035 -5.5013 O 0 0 0 0 0 0 -1.4286 -2.1504 -5.1190 N 0 0 0 0 0 0 -1.1754 -3.1160 -4.1189 N 0 0 0 0 0 0 -0.2205 -2.6546 -3.2964 C 0 0 0 0 0 0 0.1986 -3.1946 -2.2741 O 0 0 0 0 0 0 -2.0530 -4.2037 -3.8304 C 0 0 0 0 0 0 -3.4560 -4.0402 -3.9092 C 0 0 0 0 0 0 -4.3151 -5.1238 -3.6433 C 0 0 0 0 0 0 -3.7810 -6.3785 -3.2946 C 0 0 0 0 0 0 -2.3864 -6.5497 -3.2120 C 0 0 0 0 0 0 -1.5256 -5.4679 -3.4800 C 0 0 0 0 0 0 -2.1773 -2.4162 -6.3043 C 0 0 0 0 0 0 -2.0549 -3.6620 -6.9627 C 0 0 0 0 0 0 -2.8087 -3.9327 -8.1209 C 0 0 0 0 0 0 -3.6901 -2.9616 -8.6318 C 0 0 0 0 0 0 -3.8182 -1.7188 -7.9834 C 0 0 0 0 0 0 -3.0665 -1.4470 -6.8238 C 0 0 0 0 0 0 2.0972 2.3106 1.2452 H 0 0 0 0 0 0 1.2825 3.6007 0.3857 H 0 0 0 0 0 0 0.4356 2.0913 0.7282 H 0 0 0 0 0 0 2.0656 0.8471 -0.7129 H 0 0 0 0 0 0 2.8887 2.3202 -1.1364 H 0 0 0 0 0 0 1.2915 4.2172 -1.8056 H 0 0 0 0 0 0 1.8599 3.5494 -3.3086 H 0 0 0 0 0 0 -0.1905 4.9661 -3.6025 H 0 0 0 0 0 0 -0.5704 3.3233 -4.0738 H 0 0 0 0 0 0 -1.0991 3.9397 -2.5080 H 0 0 0 0 0 0 0.6665 1.4399 -3.9922 H 0 0 0 0 0 0 2.1115 0.8362 -3.2479 H 0 0 0 0 0 0 0.6960 -0.6365 -1.7381 H 0 0 0 0 0 0 -0.7484 0.0315 -2.4431 H 0 0 0 0 0 0 1.3335 -1.4621 -4.1444 H 0 0 0 0 0 0 -3.8868 -3.0866 -4.1767 H 0 0 0 0 0 0 -5.3861 -4.9943 -3.7086 H 0 0 0 0 0 0 -4.4410 -7.2102 -3.0904 H 0 0 0 0 0 0 -1.9764 -7.5128 -2.9427 H 0 0 0 0 0 0 -0.4572 -5.6164 -3.4114 H 0 0 0 0 0 0 -1.3852 -4.4216 -6.5860 H 0 0 0 0 0 0 -2.7121 -4.8875 -8.6181 H 0 0 0 0 0 0 -4.2681 -3.1705 -9.5213 H 0 0 0 0 0 0 -4.4948 -0.9738 -8.3772 H 0 0 0 0 0 0 -3.1792 -0.4883 -6.3387 H 0 0 0 0 0 0 0.9564 2.1232 -2.0097 N 0 3 0 0 0 0 0.0282 2.0443 -1.6175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03889812 > 57.2314 > 7.54268e-05 > 1 > 7_ANR_6_8_12_40 > 7_ANR_6_8_12_40 > ZINC03889812-2548 $$$$ ZINC03889927 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.3436 3.5050 0.0244 C 0 0 0 0 0 0 5.7058 2.3440 -0.7555 C 0 0 0 0 0 0 4.0679 1.9479 -2.5842 C 0 0 0 0 0 0 4.8029 2.5000 -3.8160 C 0 0 0 0 0 0 3.2838 2.6993 -0.3552 C 0 0 0 0 0 0 2.1103 3.5468 -0.8336 C 0 0 0 0 0 0 2.3274 4.8857 -1.2375 C 0 0 0 0 0 0 1.2468 5.6805 -1.6629 C 0 0 0 0 0 0 -0.0514 5.1399 -1.6951 C 0 0 0 0 0 0 -0.2776 3.8016 -1.3053 C 0 0 0 0 0 0 0.8042 3.0029 -0.8740 C 0 0 0 0 0 0 0.6126 1.6949 -0.5012 O 0 0 0 0 0 0 -0.6605 1.1786 -0.4839 C 0 0 0 0 0 0 -1.7915 1.8346 -0.8330 C 0 0 0 0 0 0 -1.6466 3.2222 -1.3406 C 0 0 0 0 0 0 -2.5908 3.8736 -1.7859 O 0 0 0 0 0 0 -3.0769 1.1197 -0.8034 C 0 0 0 0 0 0 -3.1288 -0.2146 -0.9500 N 0 0 0 0 0 0 -4.4470 -0.6499 -0.8380 C 0 0 0 0 0 0 -4.9060 -1.9781 -0.9609 C 0 0 0 0 0 0 -6.2718 -2.2958 -0.8216 C 0 0 0 0 0 0 -7.2073 -1.2791 -0.5520 C 0 0 0 0 0 0 -6.7792 0.0555 -0.4209 C 0 0 0 0 0 0 -5.4133 0.3620 -0.5630 C 0 0 0 0 0 0 -4.6144 1.9260 -0.4415 S 0 0 0 0 0 0 3.5935 5.4027 -1.2451 O 0 0 0 0 0 0 6.4796 4.3847 -0.6064 H 0 0 0 0 0 0 5.7543 3.8040 0.8914 H 0 0 0 0 0 0 7.3297 3.2202 0.3949 H 0 0 0 0 0 0 5.6002 1.4644 -0.1175 H 0 0 0 0 0 0 6.4038 2.0574 -1.5430 H 0 0 0 0 0 0 4.2920 0.8889 -2.4434 H 0 0 0 0 0 0 2.9982 1.9994 -2.7945 H 0 0 0 0 0 0 4.5100 1.9510 -4.7125 H 0 0 0 0 0 0 4.5597 3.5494 -3.9895 H 0 0 0 0 0 0 5.8866 2.4157 -3.7329 H 0 0 0 0 0 0 3.6099 3.1301 0.5915 H 0 0 0 0 0 0 2.9903 1.6717 -0.1378 H 0 0 0 0 0 0 1.3933 6.7052 -1.9764 H 0 0 0 0 0 0 -0.8780 5.7561 -2.0249 H 0 0 0 0 0 0 -0.6626 0.1528 -0.1423 H 0 0 0 0 0 0 -4.1915 -2.7593 -1.1677 H 0 0 0 0 0 0 -6.6025 -3.3206 -0.9218 H 0 0 0 0 0 0 -8.2562 -1.5256 -0.4457 H 0 0 0 0 0 0 -7.4906 0.8420 -0.2135 H 0 0 0 0 0 0 3.5954 6.3472 -1.3704 H 0 0 0 0 0 0 4.3901 2.7098 -1.3461 N 0 3 0 0 0 0 4.4342 3.6934 -1.6049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 47 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 47 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03889927 > 28.3534 > 8.90115e-05 > 1 > ZINC03889927-2549 $$$$ ZINC03889970 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.4679 0.7269 -5.9597 C 0 0 0 0 0 0 -0.7566 0.9559 -4.6161 C 0 0 0 0 0 0 -0.2957 2.4180 -4.3567 C 0 0 1 0 0 0 0.4615 2.6656 -5.1037 H 0 0 0 0 0 0 -1.4837 3.3984 -4.5368 C 0 0 0 0 0 0 -1.0930 4.8567 -4.2758 C 0 0 0 0 0 0 -0.4632 4.9858 -2.8898 C 0 0 0 0 0 0 0.7256 4.0262 -2.7532 C 0 0 0 0 0 0 1.4191 1.6603 -2.6518 C 0 0 0 0 0 0 1.7244 1.6924 -1.1608 C 0 0 0 0 0 0 3.0454 1.8952 -0.7169 C 0 0 0 0 0 0 3.3436 1.9096 0.6629 C 0 0 0 0 0 0 4.7100 2.1199 1.1725 C 0 0 0 0 0 0 4.9023 2.1916 2.5040 C 0 0 0 0 0 0 3.8102 2.0111 3.4828 C 0 0 0 0 0 0 3.9996 2.0711 4.6933 O 0 0 0 0 0 0 2.5713 1.7718 2.9605 O 0 0 0 0 0 0 2.3059 1.7375 1.6080 C 0 0 0 0 0 0 0.9725 1.5419 1.1673 C 0 0 0 0 0 0 0.6894 1.5160 -0.2165 C 0 0 0 0 0 0 -0.5949 1.3496 -0.6581 O 0 0 0 0 0 0 -0.1582 1.3621 2.1737 C 0 0 0 0 0 0 5.8544 2.3462 0.2762 C 0 0 0 0 0 0 6.3088 1.3071 -0.5633 C 0 0 0 0 0 0 7.4022 1.5260 -1.4239 C 0 0 0 0 0 0 8.0420 2.7808 -1.4452 C 0 0 0 0 0 0 7.5918 3.8169 -0.6036 C 0 0 0 0 0 0 6.4992 3.6008 0.2589 C 0 0 0 0 0 0 -1.6260 -0.3386 -6.1337 H 0 0 0 0 0 0 -2.4517 1.1959 -5.9922 H 0 0 0 0 0 0 -0.8816 1.1080 -6.7970 H 0 0 0 0 0 0 0.0999 0.2835 -4.6322 H 0 0 0 0 0 0 -1.4072 0.6134 -3.8093 H 0 0 0 0 0 0 -1.8798 3.3414 -5.5514 H 0 0 0 0 0 0 -2.3058 3.1164 -3.8761 H 0 0 0 0 0 0 -0.3931 5.1998 -5.0401 H 0 0 0 0 0 0 -1.9703 5.5017 -4.3529 H 0 0 0 0 0 0 -0.1348 6.0141 -2.7267 H 0 0 0 0 0 0 -1.2073 4.7784 -2.1184 H 0 0 0 0 0 0 1.1405 4.1470 -1.7517 H 0 0 0 0 0 0 1.5168 4.3106 -3.4494 H 0 0 0 0 0 0 2.3110 1.8713 -3.2439 H 0 0 0 0 0 0 1.1445 0.6264 -2.8476 H 0 0 0 0 0 0 3.8377 2.0357 -1.4380 H 0 0 0 0 0 0 5.8888 2.3750 2.9053 H 0 0 0 0 0 0 -1.1715 1.0632 0.0436 H 0 0 0 0 0 0 -0.4939 0.3248 2.1822 H 0 0 0 0 0 0 0.1392 1.6177 3.1910 H 0 0 0 0 0 0 -1.0053 2.0020 1.9264 H 0 0 0 0 0 0 5.8308 0.3382 -0.5396 H 0 0 0 0 0 0 7.7600 0.7286 -2.0598 H 0 0 0 0 0 0 8.8871 2.9457 -2.0990 H 0 0 0 0 0 0 8.0914 4.7754 -0.6140 H 0 0 0 0 0 0 6.1630 4.3987 0.9059 H 0 0 0 0 0 0 0.3256 2.6094 -3.0020 N 0 3 2 0 0 0 -0.3861 2.3812 -2.3118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 55 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 9 55 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03889970 > 3_S_55_5_2_4 > 55_R_3_9_8_56 > 38.8078 > 6.99939e-05 > 1 > 3_S_55_5_2_4 > 55_R_3_9_8_56 > 3_S_55_5_2_4 > 55_R_3_9_8_56 > ZINC03889970-2550 $$$$ ZINC03890078 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.3753 11.8771 2.1398 C 0 0 0 0 0 0 1.5067 10.3972 1.8454 C 0 0 0 0 0 0 0.4079 9.5362 2.0418 C 0 0 0 0 0 0 0.5284 8.1605 1.7645 C 0 0 0 0 0 0 1.7475 7.6350 1.2842 C 0 0 0 0 0 0 2.8454 8.4992 1.0907 C 0 0 0 0 0 0 2.7260 9.8751 1.3678 C 0 0 0 0 0 0 1.9006 6.1523 0.9899 C 0 0 0 0 0 0 0.6587 5.4606 1.0012 O 0 0 0 0 0 0 0.6503 4.1064 0.7399 C 0 0 0 0 0 0 1.8186 3.3458 0.4910 C 0 0 0 0 0 0 1.7329 1.9663 0.2328 C 0 0 0 0 0 0 0.4818 1.3179 0.2113 C 0 0 0 0 0 0 -0.6807 2.0741 0.4642 C 0 0 0 0 0 0 -0.6090 3.4654 0.7275 C 0 0 0 0 0 0 -1.7133 4.2535 0.9811 O 0 0 0 0 0 0 -3.0012 3.6629 0.9048 C 0 0 0 0 0 0 0.3426 -0.1256 -0.0510 C 0 0 0 0 0 0 0.9715 -0.9019 -0.9655 C 0 0 0 0 0 0 0.8415 -2.3315 -1.1182 C 0 0 0 0 0 0 1.5353 -2.7795 -2.0717 N 0 0 0 0 0 0 2.2145 -1.6830 -2.6766 O 0 0 0 0 0 0 1.8833 -0.5351 -2.0373 C 0 0 0 0 0 0 2.2794 0.5864 -2.3461 O 0 0 0 0 0 0 -0.0348 -3.1714 -0.2131 C 0 0 0 0 0 0 2.3326 12.3007 2.4445 H 0 0 0 0 0 0 1.0311 12.4074 1.2517 H 0 0 0 0 0 0 0.6597 12.0517 2.9437 H 0 0 0 0 0 0 -0.5328 9.9244 2.4047 H 0 0 0 0 0 0 -0.3207 7.5100 1.9201 H 0 0 0 0 0 0 3.7836 8.1071 0.7265 H 0 0 0 0 0 0 3.5738 10.5263 1.2112 H 0 0 0 0 0 0 2.5699 5.7301 1.7408 H 0 0 0 0 0 0 2.3740 6.0451 0.0125 H 0 0 0 0 0 0 2.7985 3.7962 0.4912 H 0 0 0 0 0 0 2.6427 1.4120 0.0552 H 0 0 0 0 0 0 -1.6309 1.5645 0.4476 H 0 0 0 0 0 0 -3.1260 2.8811 1.6550 H 0 0 0 0 0 0 -3.7564 4.4253 1.0956 H 0 0 0 0 0 0 -3.1931 3.2503 -0.0866 H 0 0 0 0 0 0 -0.3135 -0.6225 0.6478 H 0 0 0 0 0 0 -1.0742 -2.8528 -0.2899 H 0 0 0 0 0 0 0.0233 -4.2229 -0.4961 H 0 0 0 0 0 0 0.2900 -3.0770 0.8231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03890078 > 33.2666 > 0.000133105 > 1 > ZINC03890078-2551 $$$$ ZINC03890092 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.5888 1.9338 -2.5307 C 0 0 0 0 0 0 -0.0554 2.2174 -1.1378 C 0 0 0 0 0 0 0.3616 3.5254 -0.8117 C 0 0 0 0 0 0 0.8780 3.8108 0.4660 C 0 0 0 0 0 0 0.9889 2.7865 1.4238 C 0 0 0 0 0 0 0.5731 1.4801 1.1066 C 0 0 0 0 0 0 0.0329 1.1903 -0.1653 C 0 0 0 0 0 0 -0.3764 -0.1104 -0.4507 N 0 0 0 0 0 0 -1.5597 -0.5022 -0.1839 C 0 0 0 0 0 0 -2.7309 0.1907 0.3979 C 0 0 0 0 0 0 -2.9174 1.5137 0.8513 C 0 0 0 0 0 0 -4.1770 1.8809 1.3725 C 0 0 0 0 0 0 -5.2311 0.9413 1.4396 C 0 0 0 0 0 0 -5.0441 -0.3804 0.9826 C 0 0 0 0 0 0 -3.7804 -0.7255 0.4609 C 0 0 0 0 0 0 -3.3533 -1.9614 -0.0560 N 0 0 0 0 0 0 -2.0647 -1.9025 -0.4409 C 0 0 0 0 0 0 -1.4363 -2.8449 -0.9332 O 0 0 0 0 0 0 -4.1677 -3.1798 -0.0964 C 0 0 0 0 0 0 -4.2963 -3.8222 -2.4947 C 0 0 0 0 0 0 -3.7787 -4.8178 -3.5466 C 0 0 0 0 0 0 -4.2059 -6.2581 -3.2145 C 0 0 0 0 0 0 -3.7577 -6.6093 -1.7850 C 0 0 0 0 0 0 -4.2684 -5.5791 -0.7617 C 0 0 0 0 0 0 -3.6581 -7.2603 -4.2405 C 0 0 0 0 0 0 -1.6572 1.7241 -2.4916 H 0 0 0 0 0 0 -0.4321 2.7823 -3.1972 H 0 0 0 0 0 0 -0.0793 1.0724 -2.9634 H 0 0 0 0 0 0 0.2969 4.3180 -1.5434 H 0 0 0 0 0 0 1.2023 4.8135 0.7064 H 0 0 0 0 0 0 1.4002 3.0018 2.3995 H 0 0 0 0 0 0 0.6720 0.6997 1.8469 H 0 0 0 0 0 0 -2.1251 2.2470 0.8112 H 0 0 0 0 0 0 -4.3340 2.8910 1.7260 H 0 0 0 0 0 0 -6.1867 1.2433 1.8464 H 0 0 0 0 0 0 -5.8620 -1.0829 1.0453 H 0 0 0 0 0 0 -4.0582 -3.6306 0.8915 H 0 0 0 0 0 0 -5.2228 -2.9188 -0.1877 H 0 0 0 0 0 0 -5.3868 -3.7801 -2.5259 H 0 0 0 0 0 0 -3.9364 -2.8221 -2.7427 H 0 0 0 0 0 0 -2.6903 -4.7556 -3.6111 H 0 0 0 0 0 0 -4.1540 -4.5372 -4.5328 H 0 0 0 0 0 0 -5.2958 -6.3122 -3.2565 H 0 0 0 0 0 0 -2.6681 -6.6664 -1.7408 H 0 0 0 0 0 0 -4.1207 -7.6034 -1.5164 H 0 0 0 0 0 0 -3.8813 -5.8399 0.2251 H 0 0 0 0 0 0 -5.3573 -5.6243 -0.6960 H 0 0 0 0 0 0 -3.9873 -8.2764 -4.0178 H 0 0 0 0 0 0 -4.0030 -7.0246 -5.2485 H 0 0 0 0 0 0 -2.5672 -7.2657 -4.2602 H 0 0 0 0 0 0 -3.8416 -4.2036 -1.1307 N 0 3 0 0 0 0 -2.8234 -4.2145 -1.1702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 51 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03890092 > 71.9634 > 6.85956e-05 > 1 > ZINC03890092-2552 $$$$ ZINC03890094 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.4313 -3.1647 -4.3282 C 0 0 0 0 0 0 -2.0355 -3.0497 -4.9153 C 0 0 0 0 0 0 -1.8419 -2.2985 -6.0939 C 0 0 0 0 0 0 -0.5634 -2.1999 -6.6740 C 0 0 0 0 0 0 0.5292 -2.8595 -6.0823 C 0 0 0 0 0 0 0.3441 -3.6077 -4.9048 C 0 0 0 0 0 0 -0.9312 -3.6944 -4.3048 C 0 0 0 0 0 0 -1.0890 -4.4425 -3.1367 N 0 0 0 0 0 0 -0.8931 -3.9085 -1.9956 C 0 0 0 0 0 0 -1.0123 -4.5963 -0.7106 C 0 0 0 0 0 0 -1.3640 -5.9279 -0.4262 C 0 0 0 0 0 0 -1.4094 -6.3312 0.9268 C 0 0 0 0 0 0 -1.1096 -5.4137 1.9625 C 0 0 0 0 0 0 -0.7569 -4.0783 1.6650 C 0 0 0 0 0 0 -0.7133 -3.6980 0.3082 C 0 0 0 0 0 0 -0.3972 -2.4496 -0.2576 N 0 0 0 0 0 0 -0.4979 -2.4894 -1.6015 C 0 0 0 0 0 0 -0.2820 -1.5244 -2.3408 O 0 0 0 0 0 0 -0.0816 -1.2399 0.5074 C 0 0 0 0 0 0 0.5601 1.1663 0.3999 C 0 0 0 0 0 0 1.3232 2.2134 -0.4309 C 0 0 0 0 0 0 2.8207 1.8742 -0.5331 C 0 0 0 0 0 0 2.9870 0.4420 -1.0704 C 0 0 0 0 0 0 2.1994 -0.5706 -0.2219 C 0 0 0 0 0 0 3.5729 2.8934 -1.4006 C 0 0 0 0 0 0 -3.4929 -2.6245 -3.3843 H 0 0 0 0 0 0 -4.1830 -2.7570 -5.0045 H 0 0 0 0 0 0 -3.6808 -4.2107 -4.1466 H 0 0 0 0 0 0 -2.6766 -1.8031 -6.5687 H 0 0 0 0 0 0 -0.4251 -1.6317 -7.5829 H 0 0 0 0 0 0 1.5066 -2.8007 -6.5388 H 0 0 0 0 0 0 1.1867 -4.1231 -4.4680 H 0 0 0 0 0 0 -1.5951 -6.6211 -1.2241 H 0 0 0 0 0 0 -1.6785 -7.3497 1.1722 H 0 0 0 0 0 0 -1.1542 -5.7436 2.9916 H 0 0 0 0 0 0 -0.5362 -3.3939 2.4709 H 0 0 0 0 0 0 0.3798 -1.5119 1.4576 H 0 0 0 0 0 0 -1.0479 -0.8007 0.7617 H 0 0 0 0 0 0 -0.5018 1.4194 0.3977 H 0 0 0 0 0 0 0.8908 1.1990 1.4398 H 0 0 0 0 0 0 0.8888 2.2811 -1.4305 H 0 0 0 0 0 0 1.1965 3.2006 0.0181 H 0 0 0 0 0 0 3.2526 1.9180 0.4690 H 0 0 0 0 0 0 4.0442 0.1690 -1.0793 H 0 0 0 0 0 0 2.6553 0.3912 -2.1097 H 0 0 0 0 0 0 2.6211 -0.6231 0.7837 H 0 0 0 0 0 0 2.3085 -1.5641 -0.6604 H 0 0 0 0 0 0 3.1978 2.9096 -2.4250 H 0 0 0 0 0 0 3.4766 3.9036 -0.9997 H 0 0 0 0 0 0 4.6391 2.6660 -1.4454 H 0 0 0 0 0 0 0.7606 -0.2000 -0.1508 N 0 3 0 0 0 0 0.4323 -0.1771 -1.1153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 51 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03890094 > 71.5301 > 5.46297e-05 > 1 > ZINC03890094-2553 $$$$ ZINC03890183 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.4996 -5.0720 -3.5457 C 0 0 0 0 0 0 5.8146 -3.9697 -2.5278 C 0 0 0 0 0 0 4.8011 -2.8171 -2.5825 C 0 0 0 0 0 0 5.0958 -1.7217 -1.5407 C 0 0 0 0 0 0 4.1276 0.2823 -2.6453 C 0 0 0 0 0 0 3.9193 0.0082 -0.2030 C 0 0 0 0 0 0 2.5113 0.5483 -0.0159 C 0 0 0 0 0 0 2.2298 1.9296 0.1315 C 0 0 0 0 0 0 0.8951 2.3746 0.3153 C 0 0 0 0 0 0 -0.1780 1.4528 0.3374 C 0 0 0 0 0 0 0.1254 0.0914 0.1703 C 0 0 0 0 0 0 1.4319 -0.3508 0.0023 C 0 0 0 0 0 0 1.5040 -1.7021 -0.1889 O 0 0 0 0 0 0 0.2156 -2.1782 -0.1610 C 0 0 0 0 0 0 -0.1244 -3.4555 -0.4154 C 0 0 0 0 0 0 0.8126 -4.5614 -0.6755 C 0 0 0 0 0 0 0.4138 -5.5985 -1.5452 C 0 0 0 0 0 0 1.2974 -6.6486 -1.8617 C 0 0 0 0 0 0 2.5916 -6.6719 -1.3099 C 0 0 0 0 0 0 3.0005 -5.6439 -0.4405 C 0 0 0 0 0 0 2.1174 -4.5915 -0.1292 C 0 0 0 0 0 0 -0.7376 -1.0839 0.0905 C 0 0 0 0 0 0 -1.9613 -1.1390 0.1748 O 0 0 0 0 0 0 3.2480 2.8345 0.0768 O 0 0 0 0 0 0 5.5248 -4.6928 -4.5681 H 0 0 0 0 0 0 6.2276 -5.8819 -3.4801 H 0 0 0 0 0 0 4.5133 -5.5052 -3.3742 H 0 0 0 0 0 0 6.8217 -3.5919 -2.7121 H 0 0 0 0 0 0 5.8288 -4.4084 -1.5288 H 0 0 0 0 0 0 3.8015 -3.2247 -2.4177 H 0 0 0 0 0 0 4.8027 -2.4005 -3.5904 H 0 0 0 0 0 0 6.0738 -1.2685 -1.7149 H 0 0 0 0 0 0 5.1555 -2.2093 -0.5659 H 0 0 0 0 0 0 5.0545 0.8568 -2.6023 H 0 0 0 0 0 0 4.0902 -0.2262 -3.6088 H 0 0 0 0 0 0 3.2982 0.9913 -2.6272 H 0 0 0 0 0 0 4.6780 0.7859 -0.1020 H 0 0 0 0 0 0 4.0884 -0.6893 0.6188 H 0 0 0 0 0 0 0.6762 3.4275 0.4305 H 0 0 0 0 0 0 -1.2014 1.7802 0.4635 H 0 0 0 0 0 0 -1.1744 -3.7185 -0.3971 H 0 0 0 0 0 0 -0.5761 -5.5952 -1.9801 H 0 0 0 0 0 0 0.9787 -7.4410 -2.5246 H 0 0 0 0 0 0 3.2641 -7.4853 -1.5452 H 0 0 0 0 0 0 3.9875 -5.6759 -0.0021 H 0 0 0 0 0 0 2.4421 -3.8297 0.5625 H 0 0 0 0 0 0 2.9848 3.7239 0.2819 H 0 0 0 0 0 0 4.0383 -0.6776 -1.5151 N 0 3 2 0 0 0 3.1629 -1.1761 -1.6124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 48 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 48 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03890183 > 48_S_6_4_5_49 > 49.9403 > 5.7878e-05 > 1 > 48_S_6_4_5_49 > 48_S_6_4_5_49 > ZINC03890183-2554 $$$$ ZINC03890188 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.9909 -1.7192 4.7104 C 0 0 0 0 0 0 -0.3171 -0.4362 4.2104 C 0 0 0 0 0 0 -0.6809 -0.1132 2.7535 C 0 0 0 0 0 0 -0.0490 1.2050 2.2677 C 0 0 0 0 0 0 -0.0856 0.7886 -0.1844 C 0 0 0 0 0 0 -0.3766 3.0777 0.6798 C 0 0 0 0 0 0 -1.4351 3.5851 -0.2836 C 0 0 0 0 0 0 -1.1325 4.0222 -1.5974 C 0 0 0 0 0 0 -2.1598 4.5093 -2.4462 C 0 0 0 0 0 0 -3.5026 4.5537 -2.0031 C 0 0 0 0 0 0 -3.7787 4.0946 -0.7044 C 0 0 0 0 0 0 -2.7761 3.6217 0.1330 C 0 0 0 0 0 0 -3.2620 3.1854 1.3336 O 0 0 0 0 0 0 -4.6227 3.3716 1.3054 C 0 0 0 0 0 0 -5.4601 3.0217 2.3000 C 0 0 0 0 0 0 -5.1838 2.4117 3.5672 C 0 0 0 0 0 0 -6.1108 2.0536 4.5124 C 0 0 0 0 0 0 -5.5270 1.4555 5.6678 C 0 0 0 0 0 0 -4.1619 1.3643 5.5894 C 0 0 0 0 0 0 -3.5614 2.0170 4.0911 S 0 0 0 0 0 0 -5.0371 3.9724 0.0253 C 0 0 0 0 0 0 -6.1675 4.2713 -0.3504 O 0 0 0 0 0 0 0.1515 3.9537 -2.0511 O 0 0 0 0 0 0 -0.7145 -1.9258 5.7454 H 0 0 0 0 0 0 -2.0784 -1.6410 4.6724 H 0 0 0 0 0 0 -0.6962 -2.5847 4.1156 H 0 0 0 0 0 0 0.7648 -0.5378 4.3116 H 0 0 0 0 0 0 -0.6105 0.3894 4.8612 H 0 0 0 0 0 0 -1.7677 -0.0563 2.6706 H 0 0 0 0 0 0 -0.3660 -0.9459 2.1233 H 0 0 0 0 0 0 1.0399 1.1287 2.2432 H 0 0 0 0 0 0 -0.2860 1.9721 3.0075 H 0 0 0 0 0 0 -0.3566 -0.2587 -0.0510 H 0 0 0 0 0 0 0.9995 0.8481 -0.2835 H 0 0 0 0 0 0 -0.5217 1.1093 -1.1319 H 0 0 0 0 0 0 -0.4941 3.6585 1.5962 H 0 0 0 0 0 0 0.6348 3.2796 0.3235 H 0 0 0 0 0 0 -1.9333 4.8471 -3.4483 H 0 0 0 0 0 0 -4.2969 4.9162 -2.6420 H 0 0 0 0 0 0 -6.5100 3.2230 2.1295 H 0 0 0 0 0 0 -7.1787 2.1963 4.4207 H 0 0 0 0 0 0 -6.1240 1.1200 6.5049 H 0 0 0 0 0 0 -3.4814 0.9603 6.3266 H 0 0 0 0 0 0 0.2823 4.3665 -2.8967 H 0 0 0 0 0 0 -0.5688 1.6291 0.9411 N 0 3 2 0 0 0 -1.5731 1.5177 0.9921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 45 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 45 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 21 22 2 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03890188 > 45_S_6_4_5_46 > 42.93 > 6.09308e-05 > 1 > 45_S_6_4_5_46 > 45_S_6_4_5_46 > ZINC03890188-2555 $$$$ ZINC03890197 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.2953 -4.5104 7.7431 C 0 0 0 0 0 0 1.3236 -5.2397 6.8704 C 0 0 0 0 0 0 0.6658 -6.0618 5.7520 C 0 0 0 0 0 0 1.7009 -6.7661 4.8544 C 0 0 0 0 0 0 0.3456 -8.6772 4.0254 C 0 0 0 0 0 0 2.0281 -7.6311 2.5587 C 0 0 0 0 0 0 1.2902 -7.6961 1.2334 C 0 0 0 0 0 0 1.1073 -8.9093 0.5232 C 0 0 0 0 0 0 0.4456 -8.9154 -0.7312 C 0 0 0 0 0 0 -0.0495 -7.7148 -1.2908 C 0 0 0 0 0 0 0.1263 -6.5294 -0.5579 C 0 0 0 0 0 0 0.7700 -6.5158 0.6739 C 0 0 0 0 0 0 0.8032 -5.2658 1.2291 O 0 0 0 0 0 0 0.1881 -4.4174 0.3384 C 0 0 0 0 0 0 0.0533 -3.0890 0.5107 C 0 0 0 0 0 0 0.4491 -2.3072 1.6981 C 0 0 0 0 0 0 0.4613 -2.8851 2.9890 C 0 0 0 0 0 0 0.8619 -2.1352 4.1098 C 0 0 0 0 0 0 1.2648 -0.7992 3.9463 C 0 0 0 0 0 0 1.2639 -0.2150 2.6662 C 0 0 0 0 0 0 0.8581 -0.9614 1.5310 C 0 0 0 0 0 0 0.8451 -0.4491 0.2498 O 0 0 0 0 0 0 1.2040 0.9123 0.0582 C 0 0 0 0 0 0 -0.2750 -5.1570 -0.8477 C 0 0 0 0 0 0 -0.8730 -4.7324 -1.8327 O 0 0 0 0 0 0 1.5556 -10.0790 1.0626 O 0 0 0 0 0 0 -0.3077 -3.8146 7.1583 H 0 0 0 0 0 0 -0.3825 -5.2105 8.2332 H 0 0 0 0 0 0 0.7898 -3.9342 8.5266 H 0 0 0 0 0 0 1.9299 -5.8895 7.5038 H 0 0 0 0 0 0 2.0076 -4.5042 6.4433 H 0 0 0 0 0 0 0.0432 -5.3975 5.1505 H 0 0 0 0 0 0 -0.0074 -6.7892 6.2074 H 0 0 0 0 0 0 2.2881 -7.4859 5.4283 H 0 0 0 0 0 0 2.4036 -6.0044 4.5109 H 0 0 0 0 0 0 1.0250 -9.4380 4.4136 H 0 0 0 0 0 0 -0.4258 -8.4997 4.7745 H 0 0 0 0 0 0 -0.1555 -9.0969 3.1520 H 0 0 0 0 0 0 2.6457 -8.5157 2.7234 H 0 0 0 0 0 0 2.7229 -6.7930 2.4819 H 0 0 0 0 0 0 0.3074 -9.8380 -1.2783 H 0 0 0 0 0 0 -0.5543 -7.7031 -2.2477 H 0 0 0 0 0 0 -0.4382 -2.5264 -0.2730 H 0 0 0 0 0 0 0.1308 -3.8994 3.1349 H 0 0 0 0 0 0 0.8516 -2.5741 5.0968 H 0 0 0 0 0 0 1.5708 -0.2151 4.8029 H 0 0 0 0 0 0 1.5809 0.8134 2.5826 H 0 0 0 0 0 0 2.2367 1.0987 0.3558 H 0 0 0 0 0 0 1.1174 1.1612 -0.9995 H 0 0 0 0 0 0 0.5413 1.5818 0.6083 H 0 0 0 0 0 0 1.5020 -10.8185 0.4682 H 0 0 0 0 0 0 1.0762 -7.4303 3.6796 N 0 3 2 0 0 0 0.3966 -6.7764 3.3159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 52 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 52 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03890197 > 52_S_6_4_5_53 > 51.6753 > 7.5606e-05 > 1 > 52_S_6_4_5_53 > 52_S_6_4_5_53 > ZINC03890197-2556 $$$$ ZINC03890209 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.1432 -2.2365 -0.6316 C 0 0 0 0 0 0 -3.9880 -0.8687 -0.2595 C 0 0 0 0 0 0 -2.7466 -0.3679 -0.5593 C 0 0 0 0 0 0 -1.7419 -1.5795 -1.3200 S 0 0 0 0 0 0 -3.0186 -2.7588 -1.2144 C 0 0 0 0 0 0 -2.2963 0.9705 -0.3155 C 0 0 0 0 0 0 -1.1157 1.5041 0.0642 C 0 0 0 0 0 0 0.1183 0.8068 0.4913 C 0 0 0 0 0 0 0.3361 -0.3915 0.6445 O 0 0 0 0 0 0 1.0397 1.9020 0.7669 C 0 0 0 0 0 0 2.3781 1.8800 1.1919 C 0 0 0 0 0 0 3.0298 3.1183 1.3850 C 0 0 0 0 0 0 2.3434 4.3362 1.1523 C 0 0 0 0 0 0 0.9926 4.3325 0.7154 C 0 0 0 0 0 0 0.3562 3.0892 0.5345 C 0 0 0 0 0 0 -0.9332 2.8669 0.1319 O 0 0 0 0 0 0 0.2507 5.6305 0.4419 C 0 0 0 0 0 0 -0.3787 6.1261 2.7950 C 0 0 0 0 0 0 -0.0834 7.0438 3.9944 C 0 0 0 0 0 0 -0.3769 8.5119 3.6552 C 0 0 0 0 0 0 0.3883 8.9272 2.3909 C 0 0 0 0 0 0 0.0856 7.9761 1.2194 C 0 0 0 0 0 0 2.9773 5.5268 1.3776 O 0 0 0 0 0 0 -5.0610 -2.7816 -0.4607 H 0 0 0 0 0 0 -4.7853 -0.3120 0.2114 H 0 0 0 0 0 0 -2.8575 -3.7613 -1.5862 H 0 0 0 0 0 0 -3.0524 1.6996 -0.5644 H 0 0 0 0 0 0 2.8851 0.9400 1.3655 H 0 0 0 0 0 0 4.0582 3.1147 1.7198 H 0 0 0 0 0 0 0.6990 6.0694 -0.4509 H 0 0 0 0 0 0 -0.7992 5.4438 0.2099 H 0 0 0 0 0 0 -1.4493 6.1234 2.5815 H 0 0 0 0 0 0 -0.1113 5.1014 3.0587 H 0 0 0 0 0 0 0.9596 6.9365 4.2982 H 0 0 0 0 0 0 -0.6808 6.7365 4.8549 H 0 0 0 0 0 0 -0.0988 9.1549 4.4925 H 0 0 0 0 0 0 -1.4491 8.6530 3.5058 H 0 0 0 0 0 0 1.4604 8.9378 2.5962 H 0 0 0 0 0 0 0.1239 9.9508 2.1184 H 0 0 0 0 0 0 0.6899 8.2672 0.3582 H 0 0 0 0 0 0 -0.9594 8.0731 0.9185 H 0 0 0 0 0 0 3.9147 5.4163 1.5085 H 0 0 0 0 0 0 0.3721 6.5645 1.5867 N 0 3 0 0 0 0 1.3637 6.5089 1.8113 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 43 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03890209 > 55.8303 > 8.6509e-05 > 1 > ZINC03890209-2557 $$$$ ZINC03890217 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.9385 -0.3479 -3.3704 C 0 0 0 0 0 0 1.5514 0.0137 -1.9293 C 0 0 0 0 0 0 0.0337 -0.0991 -1.7051 C 0 0 0 0 0 0 -0.3538 0.3023 -0.2711 C 0 0 0 0 0 0 1.5945 1.8082 -0.1249 C 0 0 0 0 0 0 2.0212 1.4298 -1.5545 C 0 0 0 0 0 0 -0.3526 2.1418 1.3758 C 0 0 0 0 0 0 -0.2684 3.6546 1.4915 C 0 0 0 0 0 0 0.7455 4.3024 2.2417 C 0 0 0 0 0 0 0.7767 5.7171 2.3387 C 0 0 0 0 0 0 -0.1930 6.5065 1.6785 C 0 0 0 0 0 0 -1.1764 5.8421 0.9272 C 0 0 0 0 0 0 -1.2180 4.4557 0.8338 C 0 0 0 0 0 0 -2.2348 4.0204 0.0297 O 0 0 0 0 0 0 -2.8906 5.1392 -0.4272 C 0 0 0 0 0 0 -3.9132 5.1240 -1.3035 C 0 0 0 0 0 0 -4.5643 3.9290 -1.8666 C 0 0 0 0 0 0 -5.1556 4.0160 -3.1438 C 0 0 0 0 0 0 -5.7443 2.8863 -3.7454 C 0 0 0 0 0 0 -5.7499 1.6393 -3.0749 C 0 0 0 0 0 0 -5.1607 1.5545 -1.7995 C 0 0 0 0 0 0 -4.5712 2.6833 -1.1998 C 0 0 0 0 0 0 -6.2950 0.4830 -3.5856 O 0 0 0 0 0 0 -6.9893 0.5594 -4.8230 C 0 0 0 0 0 0 -2.2738 6.3599 0.1169 C 0 0 0 0 0 0 -2.5862 7.5305 -0.0836 O 0 0 0 0 0 0 1.7107 3.5569 2.8522 O 0 0 0 0 0 0 1.4766 0.3232 -4.0959 H 0 0 0 0 0 0 3.0186 -0.2954 -3.5156 H 0 0 0 0 0 0 1.6302 -1.3642 -3.6204 H 0 0 0 0 0 0 2.0501 -0.6991 -1.2691 H 0 0 0 0 0 0 -0.2941 -1.1224 -1.8989 H 0 0 0 0 0 0 -0.4987 0.5269 -2.4239 H 0 0 0 0 0 0 0.0641 -0.4104 0.4428 H 0 0 0 0 0 0 -1.4395 0.2501 -0.1691 H 0 0 0 0 0 0 1.9113 2.8326 0.0756 H 0 0 0 0 0 0 2.1118 1.1775 0.6009 H 0 0 0 0 0 0 3.1079 1.4938 -1.6389 H 0 0 0 0 0 0 1.6224 2.1561 -2.2653 H 0 0 0 0 0 0 -1.3995 1.8673 1.5164 H 0 0 0 0 0 0 0.1975 1.6486 2.1790 H 0 0 0 0 0 0 1.5477 6.2144 2.9113 H 0 0 0 0 0 0 -0.1777 7.5867 1.7371 H 0 0 0 0 0 0 -4.3342 6.0744 -1.6061 H 0 0 0 0 0 0 -5.1581 4.9552 -3.6790 H 0 0 0 0 0 0 -6.1838 3.0030 -4.7245 H 0 0 0 0 0 0 -5.1773 0.6104 -1.2751 H 0 0 0 0 0 0 -4.1556 2.5825 -0.2100 H 0 0 0 0 0 0 -6.3231 0.8483 -5.6369 H 0 0 0 0 0 0 -7.4002 -0.4203 -5.0666 H 0 0 0 0 0 0 -7.8225 1.2618 -4.7711 H 0 0 0 0 0 0 2.2722 4.0595 3.4312 H 0 0 0 0 0 0 0.1220 1.6736 0.0503 N 0 3 0 0 0 0 -0.3107 2.2898 -0.6241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 53 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 53 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03890217 > 56.2625 > 8.97424e-05 > 1 > ZINC03890217-2558 $$$$ ZINC03890228 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.7850 11.1640 0.9553 C 0 0 0 0 0 0 1.3357 10.3255 -0.2459 C 0 0 0 0 0 0 1.8337 8.8958 -0.1582 C 0 0 0 0 0 0 1.0556 7.9121 0.4835 C 0 0 0 0 0 0 1.5193 6.5852 0.5670 C 0 0 0 0 0 0 2.7648 6.2223 0.0076 C 0 0 0 0 0 0 3.5419 7.2155 -0.6255 C 0 0 0 0 0 0 3.0812 8.5435 -0.7098 C 0 0 0 0 0 0 3.2954 4.8493 0.0707 C 0 0 0 0 0 0 2.6679 3.6668 -0.1087 C 0 0 0 0 0 0 1.2745 3.4141 -0.5410 C 0 0 0 0 0 0 0.3852 4.2049 -0.8428 O 0 0 0 0 0 0 1.1948 1.9590 -0.5709 C 0 0 0 0 0 0 0.1212 1.1129 -0.8937 C 0 0 0 0 0 0 0.3404 -0.2816 -0.8392 C 0 0 0 0 0 0 1.6074 -0.7965 -0.4677 C 0 0 0 0 0 0 2.6751 0.0789 -0.1378 C 0 0 0 0 0 0 2.4409 1.4664 -0.2031 C 0 0 0 0 0 0 3.3301 2.4724 0.0639 O 0 0 0 0 0 0 4.0325 -0.4599 0.2840 C 0 0 0 0 0 0 4.9121 -0.8736 -1.9985 C 0 0 0 0 0 0 5.5948 -2.3293 -0.1274 C 0 0 0 0 0 0 1.8139 -2.1483 -0.4539 O 0 0 0 0 0 0 2.8725 11.2042 1.0225 H 0 0 0 0 0 0 1.4180 12.1874 0.8755 H 0 0 0 0 0 0 1.4077 10.7467 1.8893 H 0 0 0 0 0 0 1.6963 10.7772 -1.1710 H 0 0 0 0 0 0 0.2468 10.3246 -0.3125 H 0 0 0 0 0 0 0.1002 8.1722 0.9162 H 0 0 0 0 0 0 0.9071 5.8546 1.0741 H 0 0 0 0 0 0 4.5001 6.9652 -1.0567 H 0 0 0 0 0 0 3.6885 9.2919 -1.1986 H 0 0 0 0 0 0 4.3303 4.7990 0.3739 H 0 0 0 0 0 0 -0.8385 1.5246 -1.1766 H 0 0 0 0 0 0 -0.4762 -0.9436 -1.0934 H 0 0 0 0 0 0 4.7547 0.3484 0.4114 H 0 0 0 0 0 0 3.9002 -0.9230 1.2633 H 0 0 0 0 0 0 5.7542 -0.1870 -1.8972 H 0 0 0 0 0 0 5.1954 -1.6543 -2.7061 H 0 0 0 0 0 0 4.0809 -0.3237 -2.4427 H 0 0 0 0 0 0 5.2513 -2.8261 0.7816 H 0 0 0 0 0 0 5.8749 -3.1094 -0.8371 H 0 0 0 0 0 0 6.4904 -1.7553 0.1167 H 0 0 0 0 0 0 0.9995 -2.6374 -0.5294 H 0 0 0 0 0 0 4.5354 -1.4595 -0.6888 N 0 3 0 0 0 0 3.7164 -2.0457 -0.8449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 45 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 45 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 45 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03890228 > 44.2003 > 5.98506e-05 > 1 > ZINC03890228-2559 $$$$ ZINC03890229 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.8743 2.4667 8.9109 C 0 0 0 0 0 0 5.9303 3.8902 8.3466 C 0 0 0 0 0 0 5.8702 3.9045 6.8311 C 0 0 0 0 0 0 4.6285 3.9747 6.1691 C 0 0 0 0 0 0 4.5771 3.9940 4.7616 C 0 0 0 0 0 0 5.7663 3.9528 3.9975 C 0 0 0 0 0 0 7.0047 3.8775 4.6691 C 0 0 0 0 0 0 7.0583 3.8527 6.0758 C 0 0 0 0 0 0 5.7598 3.9379 2.5253 C 0 0 0 0 0 0 4.7746 3.4761 1.7321 C 0 0 0 0 0 0 4.8065 3.5046 0.2611 C 0 0 0 0 0 0 5.6743 3.9616 -0.4782 O 0 0 0 0 0 0 3.5680 2.8289 -0.1091 C 0 0 0 0 0 0 3.0308 2.5195 -1.3694 C 0 0 0 0 0 0 1.8026 1.8204 -1.4080 C 0 0 0 0 0 0 1.1435 1.4507 -0.2080 C 0 0 0 0 0 0 1.6992 1.7875 1.0526 C 0 0 0 0 0 0 2.9236 2.4786 1.0722 C 0 0 0 0 0 0 3.6305 2.8584 2.1801 O 0 0 0 0 0 0 1.0171 1.4246 2.3612 C 0 0 0 0 0 0 1.2726 0.0888 4.4149 C 0 0 0 0 0 0 1.3709 -1.0235 2.2223 C 0 0 0 0 0 0 -0.0220 0.7442 -0.2630 O 0 0 0 0 0 0 5.9226 2.4789 10.0002 H 0 0 0 0 0 0 4.9510 1.9637 8.6238 H 0 0 0 0 0 0 6.7105 1.8677 8.5488 H 0 0 0 0 0 0 6.8462 4.3837 8.6754 H 0 0 0 0 0 0 5.1072 4.4834 8.7474 H 0 0 0 0 0 0 3.7146 4.0281 6.7428 H 0 0 0 0 0 0 3.6153 4.0772 4.2808 H 0 0 0 0 0 0 7.9277 3.8368 4.1079 H 0 0 0 0 0 0 8.0168 3.7981 6.5728 H 0 0 0 0 0 0 6.6225 4.3871 2.0499 H 0 0 0 0 0 0 3.5490 2.8026 -2.2759 H 0 0 0 0 0 0 1.3810 1.5660 -2.3709 H 0 0 0 0 0 0 1.1179 2.2822 3.0290 H 0 0 0 0 0 0 -0.0553 1.2805 2.2185 H 0 0 0 0 0 0 0.1991 -0.0632 4.5419 H 0 0 0 0 0 0 1.7898 -0.7583 4.8688 H 0 0 0 0 0 0 1.5577 0.9804 4.9763 H 0 0 0 0 0 0 1.7699 -0.9635 1.2088 H 0 0 0 0 0 0 1.8456 -1.8812 2.7014 H 0 0 0 0 0 0 0.3011 -1.2267 2.1484 H 0 0 0 0 0 0 -0.3862 0.6784 -1.1383 H 0 0 0 0 0 0 1.6304 0.2244 2.9832 N 0 3 0 0 0 0 2.6291 0.3837 2.9523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 45 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 45 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 45 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03890229 > 41.0379 > 5.22614e-05 > 1 > ZINC03890229-2560 $$$$ ZINC03890249 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.9426 -2.4712 9.3138 C 0 0 0 0 0 0 -2.7103 -2.3358 8.1418 C 0 0 0 0 0 0 -2.6829 -3.3464 7.1607 C 0 0 0 0 0 0 -1.8893 -4.5015 7.3423 C 0 0 0 0 0 0 -1.1285 -4.6306 8.5232 C 0 0 0 0 0 0 -1.1522 -3.6203 9.5045 C 0 0 0 0 0 0 -1.8322 -5.5749 6.3365 C 0 0 0 0 0 0 -1.7347 -5.4560 4.9974 C 0 0 0 0 0 0 -1.5712 -4.2041 4.2714 C 0 0 0 0 0 0 -1.5665 -4.0410 2.9319 C 0 0 0 0 0 0 -1.7564 -5.0693 1.8849 C 0 0 0 0 0 0 -1.9522 -6.2770 1.9990 O 0 0 0 0 0 0 -1.6457 -4.3069 0.6474 C 0 0 0 0 0 0 -1.7349 -4.7235 -0.6911 C 0 0 0 0 0 0 -1.5781 -3.7454 -1.6984 C 0 0 0 0 0 0 -1.3415 -2.3907 -1.3554 C 0 0 0 0 0 0 -1.2663 -1.9921 0.0049 C 0 0 0 0 0 0 -1.4181 -2.9808 0.9962 C 0 0 0 0 0 0 -1.3686 -2.8084 2.3535 O 0 0 0 0 0 0 -1.0344 -0.5394 0.3875 C 0 0 0 0 0 0 0.1488 1.5034 -0.3600 C 0 0 0 0 0 0 1.2893 2.0315 -1.2484 C 0 0 0 0 0 0 2.6474 1.4763 -0.7967 C 0 0 0 0 0 0 2.6017 -0.0571 -0.7421 C 0 0 0 0 0 0 1.4387 -0.5479 0.1379 C 0 0 0 0 0 0 -1.1547 -1.4622 -2.3418 O 0 0 0 0 0 0 -1.9661 -1.6998 10.0704 H 0 0 0 0 0 0 -3.3285 -1.4610 8.0012 H 0 0 0 0 0 0 -3.2946 -3.2411 6.2770 H 0 0 0 0 0 0 -0.5184 -5.5085 8.6813 H 0 0 0 0 0 0 -0.5668 -3.7299 10.4062 H 0 0 0 0 0 0 -1.9121 -6.5756 6.7390 H 0 0 0 0 0 0 -1.7546 -6.3835 4.4435 H 0 0 0 0 0 0 -1.3935 -3.3125 4.8527 H 0 0 0 0 0 0 -1.9147 -5.7623 -0.9341 H 0 0 0 0 0 0 -1.6355 -4.0548 -2.7332 H 0 0 0 0 0 0 -0.9160 -0.4293 1.4668 H 0 0 0 0 0 0 -1.9361 0.0090 0.1104 H 0 0 0 0 0 0 -0.8036 1.8719 -0.7456 H 0 0 0 0 0 0 0.2515 1.8956 0.6537 H 0 0 0 0 0 0 1.1083 1.7595 -2.2900 H 0 0 0 0 0 0 1.3087 3.1227 -1.2213 H 0 0 0 0 0 0 2.9063 1.8768 0.1852 H 0 0 0 0 0 0 3.4347 1.8059 -1.4774 H 0 0 0 0 0 0 3.5482 -0.4418 -0.3574 H 0 0 0 0 0 0 2.5012 -0.4597 -1.7518 H 0 0 0 0 0 0 1.6129 -0.2663 1.1782 H 0 0 0 0 0 0 1.4101 -1.6385 0.1113 H 0 0 0 0 0 0 -1.3843 -1.7994 -3.2029 H 0 0 0 0 0 0 0.1411 0.0174 -0.3238 N 0 3 0 0 0 0 -0.0059 -0.3044 -1.2784 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 50 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03890249 > 62.6318 > 9.33085e-05 > 1 > ZINC03890249-2561 $$$$ ZINC03890251 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.8270 -9.7312 8.2984 C 0 0 0 0 0 0 -1.9216 -8.4935 8.9603 C 0 0 0 0 0 0 -1.8492 -7.2941 8.2255 C 0 0 0 0 0 0 -1.6817 -7.3141 6.8233 C 0 0 0 0 0 0 -1.5877 -8.5651 6.1680 C 0 0 0 0 0 0 -1.6600 -9.7655 6.9018 C 0 0 0 0 0 0 -1.6118 -6.0292 6.1033 C 0 0 0 0 0 0 -1.4539 -5.8610 4.7774 C 0 0 0 0 0 0 -1.3968 -4.5450 4.1626 C 0 0 0 0 0 0 -1.2404 -4.2721 2.8498 C 0 0 0 0 0 0 -1.0900 -5.2276 1.7293 C 0 0 0 0 0 0 -1.0653 -6.4560 1.7442 O 0 0 0 0 0 0 -0.9620 -4.3580 0.5667 C 0 0 0 0 0 0 -0.7955 -4.6726 -0.7920 C 0 0 0 0 0 0 -0.6970 -3.6031 -1.7096 C 0 0 0 0 0 0 -0.7681 -2.2608 -1.2604 C 0 0 0 0 0 0 -0.9464 -1.9679 0.1172 C 0 0 0 0 0 0 -1.0361 -3.0458 1.0195 C 0 0 0 0 0 0 -1.1991 -2.9803 2.3776 O 0 0 0 0 0 0 -1.0467 -0.5333 0.6100 C 0 0 0 0 0 0 -0.1988 1.7466 0.1443 C 0 0 0 0 0 0 0.9174 2.5455 -0.5519 C 0 0 0 0 0 0 2.2921 2.2158 0.0463 C 0 0 0 0 0 0 2.5374 0.7009 0.0086 C 0 0 0 0 0 0 1.3932 -0.0650 0.6958 C 0 0 0 0 0 0 -0.6359 -1.2367 -2.1570 O 0 0 0 0 0 0 -1.8827 -10.6526 8.8606 H 0 0 0 0 0 0 -2.0503 -8.4641 10.0327 H 0 0 0 0 0 0 -1.9243 -6.3537 8.7518 H 0 0 0 0 0 0 -1.4599 -8.6312 5.0988 H 0 0 0 0 0 0 -1.5876 -10.7150 6.3913 H 0 0 0 0 0 0 -1.6988 -5.1486 6.7238 H 0 0 0 0 0 0 -1.3673 -6.7356 4.1529 H 0 0 0 0 0 0 -1.4903 -3.6938 4.8205 H 0 0 0 0 0 0 -0.7430 -5.7034 -1.1166 H 0 0 0 0 0 0 -0.5601 -3.8320 -2.7578 H 0 0 0 0 0 0 -1.0835 -0.4920 1.6999 H 0 0 0 0 0 0 -1.9970 -0.1393 0.2460 H 0 0 0 0 0 0 -1.1504 1.9627 -0.3447 H 0 0 0 0 0 0 -0.2978 2.0685 1.1829 H 0 0 0 0 0 0 0.9200 2.3292 -1.6219 H 0 0 0 0 0 0 0.7221 3.6158 -0.4617 H 0 0 0 0 0 0 2.3479 2.5771 1.0749 H 0 0 0 0 0 0 3.0775 2.7385 -0.5031 H 0 0 0 0 0 0 3.4867 0.4678 0.4946 H 0 0 0 0 0 0 2.6395 0.3691 -1.0264 H 0 0 0 0 0 0 1.3824 0.1595 1.7641 H 0 0 0 0 0 0 1.5792 -1.1364 0.6045 H 0 0 0 0 0 0 -0.6840 -1.5391 -3.0594 H 0 0 0 0 0 0 0.0766 0.2866 0.0964 N 0 3 0 0 0 0 0.1119 0.0209 -0.8858 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 50 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03890251 > 59.7179 > 9.66639e-05 > 1 > ZINC03890251-2562 $$$$ ZINC03890253 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.3064 8.4501 -2.6037 C 0 0 0 0 0 0 5.8403 9.1644 -3.7224 C 0 0 0 0 0 0 4.7425 8.6808 -4.4601 C 0 0 0 0 0 0 4.0976 7.4797 -4.0924 C 0 0 0 0 0 0 4.5729 6.7706 -2.9637 C 0 0 0 0 0 0 5.6718 7.2527 -2.2252 C 0 0 0 0 0 0 2.9472 7.0240 -4.8936 C 0 0 0 0 0 0 2.1552 5.9684 -4.6321 C 0 0 0 0 0 0 1.0481 5.5953 -5.4902 C 0 0 0 0 0 0 0.2313 4.5584 -5.2339 C 0 0 0 0 0 0 -0.8986 4.1515 -6.0827 C 0 0 0 0 0 0 -1.2932 4.6564 -7.1309 O 0 0 0 0 0 0 -1.4493 3.0054 -5.3698 C 0 0 0 0 0 0 -2.5429 2.1794 -5.6765 C 0 0 0 0 0 0 -2.8494 1.1313 -4.7802 C 0 0 0 0 0 0 -2.0688 0.9295 -3.6144 C 0 0 0 0 0 0 -0.9612 1.7709 -3.3310 C 0 0 0 0 0 0 -0.6726 2.8153 -4.2306 C 0 0 0 0 0 0 0.3363 3.7375 -4.1349 O 0 0 0 0 0 0 -0.1032 1.5522 -2.0956 C 0 0 0 0 0 0 -0.2428 0.8060 0.2615 C 0 0 0 0 0 0 -1.1997 0.5832 1.4462 C 0 0 0 0 0 0 -1.8610 1.8986 1.8807 C 0 0 0 0 0 0 -2.5490 2.5672 0.6824 C 0 0 0 0 0 0 -1.5682 2.7557 -0.4882 C 0 0 0 0 0 0 -2.4012 -0.0659 -2.7377 O 0 0 0 0 0 0 7.1500 8.8205 -2.0386 H 0 0 0 0 0 0 6.3254 10.0844 -4.0162 H 0 0 0 0 0 0 4.3984 9.2441 -5.3157 H 0 0 0 0 0 0 4.1135 5.8474 -2.6501 H 0 0 0 0 0 0 6.0318 6.7032 -1.3676 H 0 0 0 0 0 0 2.7403 7.6094 -5.7792 H 0 0 0 0 0 0 2.3406 5.3694 -3.7548 H 0 0 0 0 0 0 0.8677 6.1744 -6.3870 H 0 0 0 0 0 0 -3.1286 2.3490 -6.5703 H 0 0 0 0 0 0 -3.6948 0.4936 -4.9999 H 0 0 0 0 0 0 0.6447 2.3399 -1.9898 H 0 0 0 0 0 0 0.4402 0.6183 -2.2485 H 0 0 0 0 0 0 0.1625 -0.1566 -0.0558 H 0 0 0 0 0 0 0.6057 1.4173 0.5753 H 0 0 0 0 0 0 -1.9680 -0.1431 1.1745 H 0 0 0 0 0 0 -0.6571 0.1469 2.2871 H 0 0 0 0 0 0 -1.1120 2.5709 2.3035 H 0 0 0 0 0 0 -2.5858 1.7117 2.6753 H 0 0 0 0 0 0 -2.9600 3.5328 0.9834 H 0 0 0 0 0 0 -3.4008 1.9642 0.3620 H 0 0 0 0 0 0 -0.7926 3.4733 -0.2136 H 0 0 0 0 0 0 -2.1054 3.1868 -1.3346 H 0 0 0 0 0 0 -3.0489 -0.6640 -3.0994 H 0 0 0 0 0 0 -0.9401 1.4626 -0.8753 N 0 3 0 0 0 0 -1.6894 0.8383 -1.1671 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 50 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03890253 > 56.1855 > 0.000115173 > 1 > ZINC03890253-2563 $$$$ ZINC03890269 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.5375 -1.5348 -4.9714 C 0 0 0 0 0 0 -2.8176 -1.8715 -3.6577 C 0 0 0 0 0 0 -3.5622 -1.2954 -2.4407 C 0 0 0 0 0 0 -2.8151 -1.5960 -1.1294 C 0 0 0 0 0 0 -0.6591 -1.6599 -2.3266 C 0 0 0 0 0 0 -1.3652 -1.3632 -3.6615 C 0 0 0 0 0 0 -0.7106 -1.2171 0.1127 C 0 0 0 0 0 0 0.4894 -0.2866 0.1691 C 0 0 0 0 0 0 1.8216 -0.7593 0.2760 C 0 0 0 0 0 0 2.9046 0.1545 0.3467 C 0 0 0 0 0 0 2.6769 1.5496 0.2970 C 0 0 0 0 0 0 1.3497 1.9915 0.1690 C 0 0 0 0 0 0 0.2844 1.1017 0.1050 C 0 0 0 0 0 0 -0.9147 1.7356 -0.0634 O 0 0 0 0 0 0 -0.6507 3.0829 -0.1108 C 0 0 0 0 0 0 -1.5819 4.0353 -0.3050 C 0 0 0 0 0 0 -2.9959 3.9159 -0.5051 C 0 0 0 0 0 0 -3.8802 4.9519 -0.6645 C 0 0 0 0 0 0 -5.2252 4.5144 -0.8439 C 0 0 0 0 0 0 -5.3502 3.1499 -0.8183 C 0 0 0 0 0 0 -3.8130 2.3695 -0.5714 S 0 0 0 0 0 0 0.7920 3.3349 0.0501 C 0 0 0 0 0 0 1.3862 4.4097 0.0543 O 0 0 0 0 0 0 2.0621 -2.1012 0.2916 O 0 0 0 0 0 0 -3.5974 -0.4582 -5.1374 H 0 0 0 0 0 0 -3.0224 -1.9711 -5.8286 H 0 0 0 0 0 0 -4.5564 -1.9252 -4.9765 H 0 0 0 0 0 0 -2.7995 -2.9596 -3.5654 H 0 0 0 0 0 0 -4.5699 -1.7127 -2.3910 H 0 0 0 0 0 0 -3.6896 -0.2173 -2.5572 H 0 0 0 0 0 0 -2.8101 -2.6708 -0.9371 H 0 0 0 0 0 0 -3.3505 -1.1295 -0.3002 H 0 0 0 0 0 0 0.3502 -1.2462 -2.3589 H 0 0 0 0 0 0 -0.5468 -2.7377 -2.1925 H 0 0 0 0 0 0 -0.8113 -1.8299 -4.4785 H 0 0 0 0 0 0 -1.3456 -0.2899 -3.8606 H 0 0 0 0 0 0 -0.4320 -2.2562 0.2946 H 0 0 0 0 0 0 -1.3717 -0.9304 0.9322 H 0 0 0 0 0 0 3.9221 -0.2019 0.4319 H 0 0 0 0 0 0 3.4937 2.2576 0.3424 H 0 0 0 0 0 0 -1.2205 5.0556 -0.3263 H 0 0 0 0 0 0 -3.6165 6.0006 -0.6581 H 0 0 0 0 0 0 -6.0422 5.2097 -0.9808 H 0 0 0 0 0 0 -6.2550 2.5668 -0.9235 H 0 0 0 0 0 0 2.9677 -2.3277 0.4674 H 0 0 0 0 0 0 -1.4201 -1.0875 -1.1832 N 0 3 0 0 0 0 -1.4895 -0.0913 -1.3448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 46 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 46 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 22 23 2 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03890269 > 50.3325 > 0.000100841 > 1 > ZINC03890269-2564 $$$$ ZINC03890276 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.5142 -7.3678 -0.3962 C 0 0 0 0 0 0 -1.3338 -6.3151 0.1823 N 0 0 0 0 0 0 -1.2081 -4.9457 -0.0442 C 0 0 0 0 0 0 -0.3441 -4.1633 -0.8297 C 0 0 0 0 0 0 -0.5021 -2.7630 -0.8390 C 0 0 0 0 0 0 -1.5181 -2.1458 -0.0737 C 0 0 0 0 0 0 -2.3682 -2.9495 0.7285 C 0 0 0 0 0 0 -2.2307 -4.3502 0.7480 C 0 0 0 0 0 0 -2.9562 -5.3128 1.4328 N 0 0 0 0 0 0 -2.3696 -6.4486 1.0422 C 0 0 0 0 0 0 -2.8369 -7.7927 1.5340 C 0 0 0 0 0 0 -5.3113 -7.7005 1.0837 C 0 0 0 0 0 0 -6.5575 -7.7753 1.9626 C 0 0 0 0 0 0 -6.0560 -8.4755 3.2259 C 0 0 0 0 0 0 -4.5778 -8.0733 3.3423 C 0 0 0 0 0 0 -1.6120 -0.7274 -0.1375 N 0 0 0 0 0 0 -2.6219 0.0830 0.2284 C 0 0 0 0 0 0 -3.7203 -0.3018 0.6285 O 0 0 0 0 0 0 -2.3559 1.5457 0.0165 C 0 0 0 0 0 0 -1.0769 2.1007 0.2537 C 0 0 0 0 0 0 -0.8481 3.4783 0.0622 C 0 0 0 0 0 0 -1.8988 4.3287 -0.3622 C 0 0 0 0 0 0 -3.1741 3.7731 -0.5808 C 0 0 0 0 0 0 -3.4053 2.3974 -0.3881 C 0 0 0 0 0 0 -1.7650 5.6827 -0.5753 O 0 0 0 0 0 0 -0.4976 6.2786 -0.3404 C 0 0 0 0 0 0 -0.1905 -8.0665 0.3760 H 0 0 0 0 0 0 -1.0794 -7.9041 -1.1596 H 0 0 0 0 0 0 0.3764 -6.9431 -0.8613 H 0 0 0 0 0 0 0.4296 -4.6228 -1.4262 H 0 0 0 0 0 0 0.1613 -2.1669 -1.4527 H 0 0 0 0 0 0 -3.1438 -2.5081 1.3358 H 0 0 0 0 0 0 -2.8355 -8.5368 0.7362 H 0 0 0 0 0 0 -2.1689 -8.1222 2.3312 H 0 0 0 0 0 0 -5.3710 -6.9023 0.3410 H 0 0 0 0 0 0 -5.1824 -8.6464 0.5541 H 0 0 0 0 0 0 -7.3849 -8.3027 1.4842 H 0 0 0 0 0 0 -6.9054 -6.7693 2.2063 H 0 0 0 0 0 0 -6.1370 -9.5572 3.1028 H 0 0 0 0 0 0 -6.6366 -8.2067 4.1105 H 0 0 0 0 0 0 -3.9690 -8.9416 3.6013 H 0 0 0 0 0 0 -4.4330 -7.3238 4.1227 H 0 0 0 0 0 0 -0.8381 -0.2409 -0.5618 H 0 0 0 0 0 0 -0.2619 1.4820 0.6000 H 0 0 0 0 0 0 0.1421 3.8623 0.2545 H 0 0 0 0 0 0 -3.9852 4.4137 -0.8959 H 0 0 0 0 0 0 -4.3949 1.9946 -0.5538 H 0 0 0 0 0 0 -0.5591 7.3471 -0.5467 H 0 0 0 0 0 0 -0.1883 6.1613 0.6990 H 0 0 0 0 0 0 0.2674 5.8603 -0.9959 H 0 0 0 0 0 0 -4.1997 -7.4892 2.0345 N 0 3 0 0 0 0 -4.1226 -6.4745 2.1507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03890276 > 46.0023 > 0.000105394 > 1 > ZINC03890276-2565 $$$$ ZINC03890292 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0275 4.8272 -2.3085 C 0 0 0 0 0 0 -0.1411 6.5787 -0.5793 C 0 0 0 0 0 0 0.4272 4.2649 0.0742 C 0 0 0 0 0 0 1.4584 3.1740 -0.1643 C 0 0 0 0 0 0 2.8235 3.4897 -0.3928 C 0 0 0 0 0 0 3.7793 2.4615 -0.5879 C 0 0 0 0 0 0 3.3878 1.1044 -0.5637 C 0 0 0 0 0 0 2.0304 0.8170 -0.3452 C 0 0 0 0 0 0 1.0837 1.8163 -0.1517 C 0 0 0 0 0 0 -0.1709 1.3036 0.0427 O 0 0 0 0 0 0 -0.0674 -0.0675 -0.0090 C 0 0 0 0 0 0 -1.1405 -0.8681 0.1593 C 0 0 0 0 0 0 -1.1478 -2.3243 0.1663 C 0 0 0 0 0 0 -2.2474 -3.1017 0.2295 C 0 0 0 0 0 0 -3.6642 -2.6917 0.2098 C 0 0 0 0 0 0 -4.1221 -1.6966 -0.6829 C 0 0 0 0 0 0 -5.4745 -1.3102 -0.6951 C 0 0 0 0 0 0 -6.3818 -1.9181 0.1895 C 0 0 0 0 0 0 -5.9376 -2.9135 1.0796 C 0 0 0 0 0 0 -4.5768 -3.3123 1.0976 C 0 0 0 0 0 0 -4.0789 -4.2803 1.9463 O 0 0 0 0 0 0 -4.9832 -4.9581 2.8066 C 0 0 0 0 0 0 1.3357 -0.4618 -0.2658 C 0 0 0 0 0 0 1.8240 -1.5817 -0.3973 O 0 0 0 0 0 0 3.2129 4.7994 -0.4519 O 0 0 0 0 0 0 -1.0326 4.5692 -2.2862 H 0 0 0 0 0 0 0.1727 5.5956 -3.0694 H 0 0 0 0 0 0 0.5821 3.9451 -2.6326 H 0 0 0 0 0 0 0.2944 6.9555 0.3477 H 0 0 0 0 0 0 0.0065 7.3452 -1.3418 H 0 0 0 0 0 0 -1.2146 6.4559 -0.4252 H 0 0 0 0 0 0 -0.5793 3.8479 0.1399 H 0 0 0 0 0 0 0.6506 4.7057 1.0473 H 0 0 0 0 0 0 4.8204 2.6963 -0.7633 H 0 0 0 0 0 0 4.1035 0.3061 -0.7093 H 0 0 0 0 0 0 -2.0752 -0.3669 0.3574 H 0 0 0 0 0 0 -0.2052 -2.8524 0.1529 H 0 0 0 0 0 0 -2.0936 -4.1714 0.2722 H 0 0 0 0 0 0 -3.4377 -1.2418 -1.3829 H 0 0 0 0 0 0 -5.8186 -0.5565 -1.3885 H 0 0 0 0 0 0 -7.4228 -1.6282 0.1817 H 0 0 0 0 0 0 -6.6657 -3.3589 1.7398 H 0 0 0 0 0 0 -5.7567 -5.4804 2.2418 H 0 0 0 0 0 0 -4.4381 -5.7044 3.3844 H 0 0 0 0 0 0 -5.4509 -4.2721 3.5140 H 0 0 0 0 0 0 4.1612 4.8933 -0.4438 H 0 0 0 0 0 0 0.4932 5.3026 -0.9828 N 0 3 0 0 0 0 1.4949 5.4752 -1.0587 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 47 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03890292 > 52.528 > 6.69838e-05 > 1 > ZINC03890292-2566 $$$$ ZINC03890293 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.5365 2.8920 -2.4707 C 0 0 0 0 0 0 6.8214 0.7876 -1.4195 C 0 0 0 0 0 0 6.5910 2.9003 -0.1773 C 0 0 0 0 0 0 6.0042 4.3017 -0.2302 C 0 0 0 0 0 0 6.8258 5.4563 -0.2989 C 0 0 0 0 0 0 6.2503 6.7517 -0.3212 C 0 0 0 0 0 0 4.8475 6.9162 -0.2809 C 0 0 0 0 0 0 4.0543 5.7588 -0.2224 C 0 0 0 0 0 0 4.6086 4.4827 -0.1986 C 0 0 0 0 0 0 3.6517 3.5034 -0.1529 O 0 0 0 0 0 0 2.4327 4.1415 -0.1317 C 0 0 0 0 0 0 1.2462 3.5114 -0.0832 C 0 0 0 0 0 0 1.1149 2.0667 -0.0129 C 0 0 0 0 0 0 -0.0396 1.3724 -0.0651 C 0 0 0 0 0 0 -1.4096 1.8736 -0.2888 C 0 0 0 0 0 0 -1.6742 2.8984 -1.2257 C 0 0 0 0 0 0 -2.9830 3.3756 -1.4185 C 0 0 0 0 0 0 -4.0420 2.8288 -0.6745 C 0 0 0 0 0 0 -3.7922 1.8042 0.2569 C 0 0 0 0 0 0 -2.4760 1.3158 0.4592 C 0 0 0 0 0 0 -2.1665 0.3153 1.3592 O 0 0 0 0 0 0 -3.2166 -0.2465 2.1336 C 0 0 0 0 0 0 2.6057 5.6020 -0.1780 C 0 0 0 0 0 0 1.7444 6.4774 -0.1962 O 0 0 0 0 0 0 8.1812 5.3161 -0.3650 O 0 0 0 0 0 0 8.5619 2.8722 -2.0970 H 0 0 0 0 0 0 7.5193 2.3842 -3.4362 H 0 0 0 0 0 0 7.2676 3.9328 -2.6552 H 0 0 0 0 0 0 6.0711 0.3173 -0.7814 H 0 0 0 0 0 0 6.7516 0.3179 -2.4021 H 0 0 0 0 0 0 7.8063 0.5614 -1.0066 H 0 0 0 0 0 0 7.5951 2.9162 0.2505 H 0 0 0 0 0 0 5.9812 2.3165 0.5147 H 0 0 0 0 0 0 6.8745 7.6334 -0.3729 H 0 0 0 0 0 0 4.3925 7.8977 -0.2966 H 0 0 0 0 0 0 0.3560 4.1251 -0.0491 H 0 0 0 0 0 0 2.0153 1.4869 0.1249 H 0 0 0 0 0 0 0.0247 0.2986 0.0439 H 0 0 0 0 0 0 -0.8760 3.3152 -1.8204 H 0 0 0 0 0 0 -3.1757 4.1575 -2.1391 H 0 0 0 0 0 0 -5.0493 3.1923 -0.8200 H 0 0 0 0 0 0 -4.6334 1.4099 0.8057 H 0 0 0 0 0 0 -3.6969 0.5058 2.7608 H 0 0 0 0 0 0 -3.9666 -0.7248 1.5021 H 0 0 0 0 0 0 -2.8073 -1.0112 2.7935 H 0 0 0 0 0 0 8.6525 6.1357 -0.2676 H 0 0 0 0 0 0 6.6016 2.2504 -1.5124 N 0 3 0 0 0 0 5.6700 2.3791 -1.8847 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 47 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03890293 > 52.0375 > 9.35999e-05 > 1 > ZINC03890293-2567 $$$$ ZINC03890323 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 9.4708 3.1092 -1.9887 C 0 0 0 0 0 0 8.3091 3.5580 -1.0943 C 0 0 0 0 0 0 6.9451 3.0899 -1.6240 C 0 0 0 0 0 0 5.7793 3.5431 -0.7242 C 0 0 0 0 0 0 3.9719 3.5679 -2.4348 C 0 0 0 0 0 0 3.4455 3.0278 -0.0790 C 0 0 0 0 0 0 2.3182 2.0465 -0.3598 C 0 0 0 0 0 0 2.5890 0.6933 -0.6941 C 0 0 0 0 0 0 1.5297 -0.2174 -0.9325 C 0 0 0 0 0 0 0.1854 0.2079 -0.8466 C 0 0 0 0 0 0 -0.0579 1.5522 -0.5207 C 0 0 0 0 0 0 0.9719 2.4550 -0.2832 C 0 0 0 0 0 0 0.4972 3.7042 0.0159 O 0 0 0 0 0 0 -0.8780 3.6370 -0.0001 C 0 0 0 0 0 0 -1.6457 4.7187 0.2491 C 0 0 0 0 0 0 -3.1113 4.8167 0.3479 C 0 0 0 0 0 0 -3.7696 5.8946 -0.2712 C 0 0 0 0 0 0 -5.1693 5.9873 -0.1702 C 0 0 0 0 0 0 -5.9171 5.0925 0.4993 N 0 0 0 0 0 0 -5.2904 4.0629 1.0968 C 0 0 0 0 0 0 -3.8960 3.8882 1.0581 C 0 0 0 0 0 0 -1.3153 2.2720 -0.3631 C 0 0 0 0 0 0 -2.4462 1.8272 -0.5340 O 0 0 0 0 0 0 3.8849 0.2730 -0.8134 O 0 0 0 0 0 0 10.4251 3.4548 -1.5885 H 0 0 0 0 0 0 9.5233 2.0223 -2.0628 H 0 0 0 0 0 0 9.3774 3.5099 -2.9989 H 0 0 0 0 0 0 8.3248 4.6462 -1.0137 H 0 0 0 0 0 0 8.4716 3.1735 -0.0859 H 0 0 0 0 0 0 6.9512 2.0012 -1.7023 H 0 0 0 0 0 0 6.8225 3.4739 -2.6372 H 0 0 0 0 0 0 5.7316 4.6329 -0.6778 H 0 0 0 0 0 0 5.9944 3.2027 0.2905 H 0 0 0 0 0 0 3.8208 4.6453 -2.3516 H 0 0 0 0 0 0 4.6679 3.3859 -3.2533 H 0 0 0 0 0 0 3.0223 3.1202 -2.7316 H 0 0 0 0 0 0 3.0626 4.0411 0.0538 H 0 0 0 0 0 0 3.8839 2.7288 0.8744 H 0 0 0 0 0 0 1.7302 -1.2486 -1.1897 H 0 0 0 0 0 0 -0.6360 -0.4731 -1.0263 H 0 0 0 0 0 0 -1.1279 5.6372 0.4807 H 0 0 0 0 0 0 -3.2255 6.6450 -0.8249 H 0 0 0 0 0 0 -5.7004 6.8027 -0.6389 H 0 0 0 0 0 0 -5.9165 3.3617 1.6287 H 0 0 0 0 0 0 -3.4584 3.0428 1.5670 H 0 0 0 0 0 0 3.9516 -0.6755 -0.8794 H 0 0 0 0 0 0 4.4667 2.9943 -1.1563 N 0 3 2 0 0 0 4.5918 1.9924 -1.2950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 47 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 47 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03890323 > 47_S_6_4_5_48 > 11.1453 > 4.80425e-05 > 1 > 47_S_6_4_5_48 > 47_S_6_4_5_48 > ZINC03890323-2568 $$$$ ZINC03890340 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 11.7016 -1.6086 -1.2182 C 0 0 0 0 0 0 10.5769 -2.4972 -0.7106 C 0 0 0 0 0 0 10.6881 -3.4188 0.2748 C 0 0 0 0 0 0 11.8419 -3.6937 1.1473 C 0 0 0 0 0 0 12.0871 -5.0267 1.5414 C 0 0 0 0 0 0 13.1826 -5.3408 2.3689 C 0 0 0 0 0 0 14.0465 -4.3218 2.8106 C 0 0 0 0 0 0 13.8133 -2.9897 2.4221 C 0 0 0 0 0 0 12.7177 -2.6776 1.5938 C 0 0 0 0 0 0 9.2841 -2.3714 -1.3687 C 0 0 0 0 0 0 9.0561 -2.8453 -2.4763 O 0 0 0 0 0 0 8.3169 -1.7287 -0.6571 N 0 0 0 0 0 0 8.4679 -1.0833 0.6578 C 0 0 0 0 0 0 7.5468 -1.7620 1.6892 C 0 0 0 0 0 0 5.9819 -2.3475 -0.1465 C 0 0 0 0 0 0 6.9314 -1.6596 -1.1432 C 0 0 0 0 0 0 5.2321 -2.4387 2.2246 C 0 0 0 0 0 0 3.7806 -2.0987 1.9467 C 0 0 0 0 0 0 2.9287 -3.0506 1.3233 C 0 0 0 0 0 0 1.5795 -2.7354 1.0424 C 0 0 0 0 0 0 1.1155 -1.4608 1.4014 C 0 0 0 0 0 0 1.9369 -0.5381 2.0125 C 0 0 0 0 0 0 3.2794 -0.8225 2.3050 C 0 0 0 0 0 0 1.2439 0.6021 2.2511 O 0 0 0 0 0 0 -0.0613 0.3642 1.7833 C 0 0 0 0 0 0 -0.1209 -0.9294 1.2375 O 0 0 0 0 0 0 11.6741 -0.6321 -0.7351 H 0 0 0 0 0 0 12.6790 -2.0604 -1.0485 H 0 0 0 0 0 0 11.6120 -1.4553 -2.2952 H 0 0 0 0 0 0 9.8254 -4.0325 0.4937 H 0 0 0 0 0 0 11.4429 -5.8245 1.2005 H 0 0 0 0 0 0 13.3664 -6.3656 2.6591 H 0 0 0 0 0 0 14.8908 -4.5628 3.4414 H 0 0 0 0 0 0 14.4794 -2.2075 2.7576 H 0 0 0 0 0 0 12.5575 -1.6469 1.3171 H 0 0 0 0 0 0 8.2016 -0.0300 0.5524 H 0 0 0 0 0 0 9.4912 -1.0688 1.0344 H 0 0 0 0 0 0 7.6154 -1.2307 2.6404 H 0 0 0 0 0 0 7.8963 -2.7799 1.8750 H 0 0 0 0 0 0 6.1813 -3.4210 -0.1374 H 0 0 0 0 0 0 4.9558 -2.2246 -0.4971 H 0 0 0 0 0 0 6.6570 -0.6115 -1.2742 H 0 0 0 0 0 0 6.7983 -2.1115 -2.1289 H 0 0 0 0 0 0 5.4693 -2.0872 3.2308 H 0 0 0 0 0 0 5.3773 -3.5209 2.2344 H 0 0 0 0 0 0 3.2941 -4.0330 1.0573 H 0 0 0 0 0 0 0.9173 -3.4483 0.5711 H 0 0 0 0 0 0 3.8866 -0.0758 2.7962 H 0 0 0 0 0 0 -0.3213 1.0981 1.0190 H 0 0 0 0 0 0 -0.7692 0.4447 2.6100 H 0 0 0 0 0 0 6.1315 -1.7987 1.2308 N 0 3 0 0 0 0 5.8238 -0.8371 1.1772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 51 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03890340 > 75.144 > 9.89248e-05 > 1 > ZINC03890340-2569 $$$$ ZINC03890356 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.9375 -6.9626 -0.1946 C 0 0 0 0 0 0 0.6071 -6.2955 -0.1285 C 0 0 0 0 0 0 -0.6816 -6.7423 -0.1945 C 0 0 0 0 0 0 -1.5065 -5.5895 -0.0773 C 0 0 0 0 0 0 -0.6658 -4.5191 0.0573 C 0 0 0 0 0 0 0.6248 -4.9447 0.0286 O 0 0 0 0 0 0 -0.9206 -3.1174 0.1941 C 0 0 0 0 0 0 -0.1638 -2.0155 0.0069 C 0 0 0 0 0 0 1.2223 -1.9202 -0.5106 C 0 0 0 0 0 0 1.9871 -2.7946 -0.9056 O 0 0 0 0 0 0 1.4877 -0.4872 -0.4765 C 0 0 0 0 0 0 2.6386 0.2340 -0.8341 C 0 0 0 0 0 0 2.6076 1.6392 -0.6908 C 0 0 0 0 0 0 1.4453 2.2879 -0.2040 C 0 0 0 0 0 0 0.2914 1.5385 0.1420 C 0 0 0 0 0 0 0.3420 0.1389 -0.0025 C 0 0 0 0 0 0 -0.6505 -0.7578 0.2874 O 0 0 0 0 0 0 -0.9773 2.2077 0.6451 C 0 0 0 0 0 0 -0.0655 3.0014 2.8183 C 0 0 0 0 0 0 -0.1515 2.8406 4.3468 C 0 0 0 0 0 0 -1.5636 3.1492 4.8713 C 0 0 0 0 0 0 -2.5871 2.2829 4.1188 C 0 0 0 0 0 0 -2.4613 2.4623 2.5958 C 0 0 0 0 0 0 -1.6598 2.9485 6.3904 C 0 0 0 0 0 0 1.4418 3.6429 -0.0456 O 0 0 0 0 0 0 2.6368 -6.3719 -0.7872 H 0 0 0 0 0 0 2.3586 -7.0840 0.8032 H 0 0 0 0 0 0 1.8577 -7.9488 -0.6521 H 0 0 0 0 0 0 -0.9913 -7.7702 -0.3188 H 0 0 0 0 0 0 -2.5859 -5.5532 -0.0956 H 0 0 0 0 0 0 -1.9126 -2.9238 0.5715 H 0 0 0 0 0 0 3.5169 -0.2776 -1.2048 H 0 0 0 0 0 0 3.4889 2.2072 -0.9560 H 0 0 0 0 0 0 -1.0427 3.2371 0.2884 H 0 0 0 0 0 0 -1.8214 1.6821 0.1954 H 0 0 0 0 0 0 0.9404 2.7244 2.5013 H 0 0 0 0 0 0 -0.2005 4.0490 2.5418 H 0 0 0 0 0 0 0.5733 3.5037 4.8232 H 0 0 0 0 0 0 0.1390 1.8272 4.6301 H 0 0 0 0 0 0 -1.7842 4.1991 4.6663 H 0 0 0 0 0 0 -3.5983 2.5469 4.4351 H 0 0 0 0 0 0 -2.4547 1.2321 4.3835 H 0 0 0 0 0 0 -2.7300 3.4837 2.3181 H 0 0 0 0 0 0 -3.1773 1.8043 2.0998 H 0 0 0 0 0 0 -1.4506 1.9173 6.6785 H 0 0 0 0 0 0 -0.9512 3.5874 6.9200 H 0 0 0 0 0 0 -2.6553 3.1978 6.7611 H 0 0 0 0 0 0 2.1991 4.0710 -0.4284 H 0 0 0 0 0 0 -1.0828 2.1615 2.1257 N 0 3 0 0 0 0 -0.8910 1.2034 2.3826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 49 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03890356 > 48.3116 > 0.000127253 > 1 > ZINC03890356-2570 $$$$ ZINC03890359 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.5365 5.0986 -1.4153 C 0 0 0 0 0 0 3.9247 5.9877 -2.4427 C 0 0 0 0 0 0 3.9831 7.3343 -2.6618 C 0 0 0 0 0 0 3.1989 7.5851 -3.8201 C 0 0 0 0 0 0 2.7128 6.3760 -4.2306 C 0 0 0 0 0 0 3.1412 5.3889 -3.3855 O 0 0 0 0 0 0 1.8824 6.0066 -5.3322 C 0 0 0 0 0 0 1.4388 4.7867 -5.6807 C 0 0 0 0 0 0 0.5644 4.5042 -6.8299 C 0 0 0 0 0 0 0.1090 5.2899 -7.6565 O 0 0 0 0 0 0 0.3422 3.0657 -6.7277 C 0 0 0 0 0 0 -0.4397 2.1935 -7.5029 C 0 0 0 0 0 0 -0.4861 0.8331 -7.1186 C 0 0 0 0 0 0 0.2402 0.3738 -5.9896 C 0 0 0 0 0 0 1.0388 1.2709 -5.2366 C 0 0 0 0 0 0 1.0639 2.6201 -5.6269 C 0 0 0 0 0 0 1.7232 3.6342 -4.9897 O 0 0 0 0 0 0 1.8495 0.8352 -4.0275 C 0 0 0 0 0 0 2.4316 1.5423 -1.7293 C 0 0 0 0 0 0 2.0106 2.4544 -0.5640 C 0 0 0 0 0 0 0.6262 2.0654 -0.0172 C 0 0 0 0 0 0 -0.3955 2.0532 -1.1680 C 0 0 0 0 0 0 0.0706 1.1563 -2.3286 C 0 0 0 0 0 0 0.1859 2.9989 1.1194 C 0 0 0 0 0 0 0.1573 -0.9343 -5.6144 O 0 0 0 0 0 0 3.9156 5.0563 -0.5207 H 0 0 0 0 0 0 4.6676 4.0870 -1.7971 H 0 0 0 0 0 0 5.5180 5.4723 -1.1214 H 0 0 0 0 0 0 4.5304 8.0533 -2.0681 H 0 0 0 0 0 0 3.0193 8.5378 -4.2984 H 0 0 0 0 0 0 1.5787 6.8353 -5.9582 H 0 0 0 0 0 0 -0.9954 2.5589 -8.3562 H 0 0 0 0 0 0 -1.0936 0.1512 -7.6979 H 0 0 0 0 0 0 2.8940 1.0600 -4.2493 H 0 0 0 0 0 0 1.7952 -0.2420 -3.8632 H 0 0 0 0 0 0 3.3958 1.8782 -2.1150 H 0 0 0 0 0 0 2.5719 0.5188 -1.3760 H 0 0 0 0 0 0 1.9986 3.4948 -0.8947 H 0 0 0 0 0 0 2.7547 2.3987 0.2330 H 0 0 0 0 0 0 0.6905 1.0562 0.3954 H 0 0 0 0 0 0 -1.3625 1.7028 -0.8017 H 0 0 0 0 0 0 -0.5623 3.0698 -1.5297 H 0 0 0 0 0 0 -0.6602 1.2135 -3.1371 H 0 0 0 0 0 0 0.0969 0.1126 -2.0094 H 0 0 0 0 0 0 0.0988 4.0335 0.7845 H 0 0 0 0 0 0 -0.7833 2.7018 1.5231 H 0 0 0 0 0 0 0.8975 2.9800 1.9463 H 0 0 0 0 0 0 -0.3187 -1.4816 -6.2275 H 0 0 0 0 0 0 1.4164 1.5677 -2.8127 N 0 3 0 0 0 0 1.3440 2.5344 -3.1047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 49 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03890359 > 40.7962 > 9.35341e-05 > 1 > ZINC03890359-2571 $$$$ ZINC03890419 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.2785 8.0030 -8.6724 C 0 0 0 0 0 0 1.7300 7.4091 -7.4611 C 0 0 0 0 0 0 0.7453 6.5509 -7.0531 C 0 0 0 0 0 0 -0.2843 6.5774 -7.9416 O 0 0 0 0 0 0 0.0506 7.4607 -8.9195 C 0 0 0 0 0 0 0.6538 5.6781 -5.9220 C 0 0 0 0 0 0 -0.1223 4.6131 -5.6297 C 0 0 0 0 0 0 -1.1263 3.9353 -6.4828 C 0 0 0 0 0 0 -1.4659 4.1550 -7.6414 O 0 0 0 0 0 0 -1.6290 2.8732 -5.6199 C 0 0 0 0 0 0 -2.6061 1.8933 -5.8604 C 0 0 0 0 0 0 -2.8935 0.9786 -4.8230 C 0 0 0 0 0 0 -2.2081 1.0568 -3.5851 C 0 0 0 0 0 0 -1.2166 2.0498 -3.3694 C 0 0 0 0 0 0 -0.9468 2.9571 -4.4125 C 0 0 0 0 0 0 -0.0419 3.9840 -4.4073 O 0 0 0 0 0 0 -0.4591 2.1319 -2.0542 C 0 0 0 0 0 0 -0.7406 1.7560 0.3776 C 0 0 0 0 0 0 -1.7764 1.6122 1.5070 C 0 0 0 0 0 0 -2.6075 2.8933 1.6645 C 0 0 0 0 0 0 -3.2453 3.2798 0.3227 C 0 0 0 0 0 0 -2.1836 3.3951 -0.7851 C 0 0 0 0 0 0 -2.5230 0.1866 -2.5783 O 0 0 0 0 0 0 1.7878 8.7303 -9.2886 H 0 0 0 0 0 0 2.6669 7.5887 -6.9541 H 0 0 0 0 0 0 -0.6830 7.5807 -9.7044 H 0 0 0 0 0 0 1.3201 5.9770 -5.1276 H 0 0 0 0 0 0 -3.1187 1.8494 -6.8122 H 0 0 0 0 0 0 -3.6503 0.2249 -4.9932 H 0 0 0 0 0 0 0.1903 3.0085 -2.0267 H 0 0 0 0 0 0 0.1895 1.2556 -2.0071 H 0 0 0 0 0 0 -0.2107 0.8093 0.2570 H 0 0 0 0 0 0 0.0073 2.5038 0.6484 H 0 0 0 0 0 0 -2.4371 0.7675 1.3027 H 0 0 0 0 0 0 -1.2732 1.3802 2.4475 H 0 0 0 0 0 0 -1.9748 3.7067 2.0248 H 0 0 0 0 0 0 -3.3806 2.7503 2.4219 H 0 0 0 0 0 0 -3.7801 4.2259 0.4264 H 0 0 0 0 0 0 -3.9965 2.5384 0.0438 H 0 0 0 0 0 0 -1.5154 4.2327 -0.5762 H 0 0 0 0 0 0 -2.6807 3.6215 -1.7299 H 0 0 0 0 0 0 -3.0751 -0.5289 -2.8807 H 0 0 0 0 0 0 -1.3922 2.1396 -0.9021 N 0 3 0 0 0 0 -2.0432 1.3943 -1.1418 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 43 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03890419 > 48.2899 > 4.90398e-05 > 1 > ZINC03890419-2572 $$$$ ZINC03890592 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.3148 -0.5477 -9.0116 C 0 0 0 0 0 0 1.0311 -0.3047 -7.6440 O 0 0 0 0 0 0 1.6852 0.6806 -7.0038 C 0 0 0 0 0 0 2.5422 1.3867 -7.5358 O 0 0 0 0 0 0 1.2699 0.8282 -5.5771 C 0 0 0 0 0 0 1.8507 1.8495 -4.7919 C 0 0 0 0 0 0 1.4782 2.0209 -3.4441 C 0 0 0 0 0 0 0.5274 1.1657 -2.8498 C 0 0 0 0 0 0 -0.0663 0.1520 -3.6352 C 0 0 0 0 0 0 0.3028 -0.0184 -4.9846 C 0 0 0 0 0 0 0.1599 1.3855 -1.4364 C 0 0 0 0 0 0 -0.0063 0.4789 -0.5270 N 0 0 0 0 0 0 0.2432 -0.8359 -0.7673 N 0 0 0 0 0 0 1.6686 -1.1832 -0.7162 C 0 0 0 0 0 0 2.1099 -1.5695 0.7066 C 0 0 0 0 0 0 -0.2369 -2.0653 1.3346 C 0 0 0 0 0 0 -0.7164 -1.6972 -0.0804 C 0 0 0 0 0 0 1.6100 -3.0143 2.6685 C 0 0 0 0 0 0 2.8506 -3.8806 2.5657 C 0 0 0 0 0 0 2.7413 -5.2231 2.1409 C 0 0 0 0 0 0 3.8944 -6.0231 2.0267 C 0 0 0 0 0 0 5.1581 -5.4876 2.3390 C 0 0 0 0 0 0 5.2702 -4.1529 2.7717 C 0 0 0 0 0 0 4.1193 -3.3501 2.8877 C 0 0 0 0 0 0 1.0980 0.3342 -9.6161 H 0 0 0 0 0 0 2.3634 -0.8144 -9.1502 H 0 0 0 0 0 0 0.7023 -1.3709 -9.3788 H 0 0 0 0 0 0 2.5846 2.5146 -5.2275 H 0 0 0 0 0 0 1.9339 2.8153 -2.8697 H 0 0 0 0 0 0 -0.8213 -0.4929 -3.2101 H 0 0 0 0 0 0 -0.1720 -0.8002 -5.5606 H 0 0 0 0 0 0 0.0282 2.4248 -1.1323 H 0 0 0 0 0 0 1.8354 -2.0155 -1.4017 H 0 0 0 0 0 0 2.2798 -0.3602 -1.0919 H 0 0 0 0 0 0 2.1537 -0.6712 1.3254 H 0 0 0 0 0 0 3.1236 -1.9692 0.6617 H 0 0 0 0 0 0 -0.3123 -1.1873 1.9795 H 0 0 0 0 0 0 -0.9019 -2.8218 1.7542 H 0 0 0 0 0 0 -1.6936 -1.2099 -0.0404 H 0 0 0 0 0 0 -0.8518 -2.5974 -0.6817 H 0 0 0 0 0 0 1.7877 -2.1649 3.3313 H 0 0 0 0 0 0 0.8264 -3.6123 3.1378 H 0 0 0 0 0 0 1.7805 -5.6609 1.9085 H 0 0 0 0 0 0 3.8144 -7.0534 1.7072 H 0 0 0 0 0 0 6.0426 -6.1049 2.2565 H 0 0 0 0 0 0 6.2427 -3.7503 3.0211 H 0 0 0 0 0 0 4.2275 -2.3300 3.2299 H 0 0 0 0 0 0 1.1720 -2.5487 1.3293 N 0 3 0 0 0 0 1.1923 -3.3660 0.7365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 48 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03890592 > 52.6807 > 9.22931e-05 > 1 > ZINC03890592-2573 $$$$ ZINC03890594 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.1469 10.7130 -6.8504 C 0 0 0 0 0 0 2.8303 9.8223 -5.7942 O 0 0 0 0 0 0 3.2428 10.1112 -4.5470 C 0 0 0 0 0 0 3.8928 11.1173 -4.2613 O 0 0 0 0 0 0 2.8328 9.0854 -3.5423 C 0 0 0 0 0 0 3.1927 9.2645 -2.1877 C 0 0 0 0 0 0 2.8213 8.3175 -1.2130 C 0 0 0 0 0 0 2.0830 7.1709 -1.5736 C 0 0 0 0 0 0 1.7203 6.9875 -2.9274 C 0 0 0 0 0 0 2.0911 7.9351 -3.9027 C 0 0 0 0 0 0 1.7122 6.2003 -0.5322 C 0 0 0 0 0 0 1.0604 5.1188 -0.7928 N 0 0 0 0 0 0 0.7783 4.2966 0.2446 N 0 0 0 0 0 0 1.7927 3.2560 0.4351 C 0 0 0 0 0 0 1.4860 2.0042 -0.4064 C 0 0 0 0 0 0 -0.9008 2.6543 -0.5711 C 0 0 0 0 0 0 -0.6342 3.9186 0.2648 C 0 0 0 0 0 0 -0.2079 0.2989 -0.9683 C 0 0 0 0 0 0 -1.4836 -0.3458 -0.4617 C 0 0 0 0 0 0 -1.4818 -1.0472 0.7643 C 0 0 0 0 0 0 -2.6698 -1.6304 1.2452 C 0 0 0 0 0 0 -3.8609 -1.5186 0.5036 C 0 0 0 0 0 0 -3.8648 -0.8285 -0.7231 C 0 0 0 0 0 0 -2.6787 -0.2446 -1.2075 C 0 0 0 0 0 0 2.7208 11.7004 -6.6672 H 0 0 0 0 0 0 4.2272 10.8161 -6.9615 H 0 0 0 0 0 0 2.7422 10.3363 -7.7895 H 0 0 0 0 0 0 3.7584 10.1373 -1.8899 H 0 0 0 0 0 0 3.1104 8.4839 -0.1848 H 0 0 0 0 0 0 1.1521 6.1203 -3.2299 H 0 0 0 0 0 0 1.7978 7.7685 -4.9295 H 0 0 0 0 0 0 2.0092 6.4233 0.4948 H 0 0 0 0 0 0 1.8186 3.0020 1.4959 H 0 0 0 0 0 0 2.7845 3.6445 0.1929 H 0 0 0 0 0 0 2.1694 1.2027 -0.1215 H 0 0 0 0 0 0 1.6791 2.2230 -1.4588 H 0 0 0 0 0 0 -0.8263 2.9018 -1.6318 H 0 0 0 0 0 0 -1.9270 2.3295 -0.3962 H 0 0 0 0 0 0 -0.9236 3.7523 1.3035 H 0 0 0 0 0 0 -1.2485 4.7495 -0.0901 H 0 0 0 0 0 0 -0.2652 0.4711 -2.0451 H 0 0 0 0 0 0 0.6064 -0.4116 -0.8132 H 0 0 0 0 0 0 -0.5768 -1.1582 1.3452 H 0 0 0 0 0 0 -2.6714 -2.1731 2.1809 H 0 0 0 0 0 0 -4.7716 -1.9719 0.8714 H 0 0 0 0 0 0 -4.7807 -0.7554 -1.2939 H 0 0 0 0 0 0 -2.7025 0.2740 -2.1562 H 0 0 0 0 0 0 0.0702 1.5678 -0.2508 N 0 3 0 0 0 0 -0.0606 1.3609 0.7290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 48 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03890594 > 47.8493 > 0.000120857 > 1 > ZINC03890594-2574 $$$$ ZINC03890712 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 8.8810 0.9651 7.0292 C 0 0 0 0 0 0 9.5843 0.0396 6.0194 C 0 0 0 0 0 0 8.0244 -1.9342 6.2394 C 0 0 0 0 0 0 9.0319 -2.8640 6.9347 C 0 0 0 0 0 0 7.7317 -0.3034 4.3841 C 0 0 0 0 0 0 7.9016 -1.0175 3.0492 C 0 0 0 0 0 0 8.8010 -1.8543 2.9741 O 0 0 0 0 0 0 7.0508 -0.6845 2.0678 N 0 0 0 0 0 0 6.9930 -1.1181 0.7780 C 0 0 0 0 0 0 5.9956 -0.7794 -0.1311 C 0 0 0 0 0 0 6.2489 -1.3372 -1.4275 C 0 0 0 0 0 0 7.3626 -2.0898 -1.4815 C 0 0 0 0 0 0 8.2057 -2.1624 0.0236 S 0 0 0 0 0 0 7.6757 -2.6715 -2.7998 C 0 0 0 0 0 0 6.6117 -2.0050 -3.7070 C 0 0 0 0 0 0 5.5975 -1.2856 -2.7722 C 0 0 0 0 0 0 4.8320 0.1030 0.2161 C 0 0 0 0 0 0 4.8729 0.8588 1.1914 O 0 0 0 0 0 0 3.7411 -0.1012 -0.5392 N 0 0 0 0 0 0 2.4844 0.5603 -0.5053 C 0 0 0 0 0 0 2.2910 1.8435 0.0624 C 0 0 0 0 0 0 1.0182 2.4459 0.0383 C 0 0 0 0 0 0 -0.0689 1.7793 -0.5568 C 0 0 0 0 0 0 0.1186 0.5095 -1.1334 C 0 0 0 0 0 0 1.3904 -0.0947 -1.1114 C 0 0 0 0 0 0 8.0716 1.5357 6.5725 H 0 0 0 0 0 0 8.4708 0.4146 7.8763 H 0 0 0 0 0 0 9.5893 1.6876 7.4378 H 0 0 0 0 0 0 10.3934 -0.4977 6.5150 H 0 0 0 0 0 0 10.0737 0.6445 5.2536 H 0 0 0 0 0 0 7.3858 -1.4458 6.9766 H 0 0 0 0 0 0 7.3632 -2.5572 5.6338 H 0 0 0 0 0 0 8.5084 -3.6503 7.4811 H 0 0 0 0 0 0 9.6896 -3.3564 6.2167 H 0 0 0 0 0 0 9.6514 -2.3378 7.6614 H 0 0 0 0 0 0 7.9595 0.7521 4.2263 H 0 0 0 0 0 0 6.6967 -0.3627 4.7255 H 0 0 0 0 0 0 6.3415 0.0123 2.2779 H 0 0 0 0 0 0 8.6931 -2.4370 -3.1157 H 0 0 0 0 0 0 7.5595 -3.7557 -2.7763 H 0 0 0 0 0 0 7.1055 -1.2570 -4.3291 H 0 0 0 0 0 0 6.1334 -2.7142 -4.3836 H 0 0 0 0 0 0 5.4109 -0.2622 -3.1014 H 0 0 0 0 0 0 4.6467 -1.8195 -2.7676 H 0 0 0 0 0 0 3.8268 -0.8503 -1.2065 H 0 0 0 0 0 0 3.1049 2.3918 0.5124 H 0 0 0 0 0 0 0.8767 3.4250 0.4731 H 0 0 0 0 0 0 -1.0448 2.2443 -0.5757 H 0 0 0 0 0 0 -0.7152 -0.0001 -1.5949 H 0 0 0 0 0 0 1.5101 -1.0697 -1.5613 H 0 0 0 0 0 0 8.6684 -0.9262 5.3527 N 0 3 0 0 0 0 9.2358 -1.4697 4.6993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 51 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03890712 > 35.6519 > 6.98912e-05 > 1 > ZINC03890712-2575 $$$$ ZINC03890718 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.1650 1.5631 -0.4876 C 0 0 0 0 0 0 0.0713 0.3602 -1.1784 C 0 0 0 0 0 0 1.3531 -0.2228 -1.1622 C 0 0 0 0 0 0 2.4081 0.3861 -0.4485 C 0 0 0 0 0 0 2.1661 1.6031 0.2344 C 0 0 0 0 0 0 0.8834 2.1845 0.2161 C 0 0 0 0 0 0 3.6782 -0.2484 -0.4944 N 0 0 0 0 0 0 4.7346 -0.0990 0.3204 C 0 0 0 0 0 0 4.7229 0.5543 1.3678 O 0 0 0 0 0 0 5.9281 -0.9239 -0.0634 C 0 0 0 0 0 0 6.2558 -1.3241 -1.4005 C 0 0 0 0 0 0 7.3844 -2.0515 -1.4832 C 0 0 0 0 0 0 8.1522 -2.2881 0.0453 S 0 0 0 0 0 0 6.8844 -1.3532 0.8512 C 0 0 0 0 0 0 6.8675 -1.0738 2.1840 N 0 0 0 0 0 0 7.6808 -1.4987 3.1619 C 0 0 0 0 0 0 8.5979 -2.3093 3.0374 O 0 0 0 0 0 0 7.4319 -0.9423 4.5582 C 0 0 0 0 0 0 9.7192 -0.3154 5.3730 C 0 0 0 0 0 0 10.5082 -0.5900 6.6509 C 0 0 0 0 0 0 9.4206 -0.9518 7.6617 C 0 0 0 0 0 0 8.3030 -1.5958 6.8271 C 0 0 0 0 0 0 7.7728 -2.4728 -2.8419 C 0 0 0 0 0 0 6.7430 -1.7188 -3.7198 C 0 0 0 0 0 0 5.6711 -1.1244 -2.7617 C 0 0 0 0 0 0 -1.1485 2.0118 -0.5017 H 0 0 0 0 0 0 -0.7327 -0.1144 -1.7227 H 0 0 0 0 0 0 1.5106 -1.1462 -1.7006 H 0 0 0 0 0 0 2.9497 2.1166 0.7709 H 0 0 0 0 0 0 0.7045 3.1129 0.7393 H 0 0 0 0 0 0 3.8051 -0.9283 -1.2262 H 0 0 0 0 0 0 6.1276 -0.4254 2.4383 H 0 0 0 0 0 0 7.2426 0.1321 4.5327 H 0 0 0 0 0 0 6.5310 -1.4265 4.9386 H 0 0 0 0 0 0 10.3270 -0.4301 4.4733 H 0 0 0 0 0 0 9.3396 0.7080 5.3934 H 0 0 0 0 0 0 11.1152 0.2606 6.9662 H 0 0 0 0 0 0 11.1799 -1.4380 6.5033 H 0 0 0 0 0 0 9.0477 -0.0438 8.1398 H 0 0 0 0 0 0 9.7868 -1.6073 8.4539 H 0 0 0 0 0 0 7.3298 -1.2142 7.1420 H 0 0 0 0 0 0 8.2886 -2.6795 6.9556 H 0 0 0 0 0 0 8.8002 -2.1910 -3.0762 H 0 0 0 0 0 0 7.6752 -3.5538 -2.9491 H 0 0 0 0 0 0 7.2532 -0.8982 -4.2263 H 0 0 0 0 0 0 6.3113 -2.3511 -4.4965 H 0 0 0 0 0 0 5.4830 -0.0720 -2.9797 H 0 0 0 0 0 0 4.7307 -1.6661 -2.8673 H 0 0 0 0 0 0 8.5973 -1.2793 5.4092 N 0 3 0 0 0 0 8.9521 -2.1228 4.9621 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03890718 > 50.7038 > 7.25337e-05 > 1 > ZINC03890718-2576 $$$$ ZINC03890765 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.4290 3.2642 -1.6769 C 0 0 0 0 0 0 -4.0823 2.6958 -1.2779 C 0 0 0 0 0 0 -2.9286 3.4993 -1.3390 C 0 0 0 0 0 0 -1.6764 2.9657 -0.9853 C 0 0 0 0 0 0 -1.5614 1.6240 -0.5525 C 0 0 0 0 0 0 -2.7312 0.8148 -0.4718 C 0 0 0 0 0 0 -3.9783 1.3576 -0.8511 C 0 0 0 0 0 0 -2.7178 -0.5969 0.0079 C 0 0 0 0 0 0 -3.0961 -1.5164 -0.7150 O 0 0 0 0 0 0 -2.1757 -0.8480 1.3799 C 0 0 0 0 0 0 -2.1259 0.1729 2.3612 C 0 0 0 0 0 0 -1.6150 -0.0938 3.6467 C 0 0 0 0 0 0 -1.1507 -1.3832 3.9673 C 0 0 0 0 0 0 -1.2050 -2.4080 3.0040 C 0 0 0 0 0 0 -1.7175 -2.1422 1.7186 C 0 0 0 0 0 0 -0.2739 1.0840 -0.2747 N 0 0 0 0 0 0 0.6376 1.6092 0.5597 C 0 0 0 0 0 0 0.5057 2.6905 1.1320 O 0 0 0 0 0 0 1.9314 0.8250 0.8156 C 0 0 2 0 0 0 2.5427 0.9954 -0.0724 H 0 0 0 0 0 0 1.7094 -0.6984 0.9608 C 0 0 0 0 0 0 4.0963 1.5135 1.8712 C 0 0 0 0 0 0 4.6980 2.4041 2.9734 C 0 0 0 0 0 0 4.2570 1.9436 4.3701 C 0 0 0 0 0 0 2.7257 1.8651 4.4453 C 0 0 0 0 0 0 2.1642 0.9698 3.3285 C 0 0 0 0 0 0 -5.6173 3.0807 -2.7352 H 0 0 0 0 0 0 -6.2336 2.8048 -1.1017 H 0 0 0 0 0 0 -5.4675 4.3404 -1.5044 H 0 0 0 0 0 0 -2.9980 4.5260 -1.6707 H 0 0 0 0 0 0 -0.8045 3.5994 -1.0621 H 0 0 0 0 0 0 -4.8664 0.7408 -0.8069 H 0 0 0 0 0 0 -2.4978 1.1658 2.1451 H 0 0 0 0 0 0 -1.6050 0.6865 4.3953 H 0 0 0 0 0 0 -0.7824 -1.5961 4.9613 H 0 0 0 0 0 0 -0.8748 -3.4064 3.2570 H 0 0 0 0 0 0 -1.7726 -2.9447 0.9943 H 0 0 0 0 0 0 -0.0937 0.1613 -0.6436 H 0 0 0 0 0 0 2.6382 -1.2158 1.2037 H 0 0 0 0 0 0 0.9812 -0.9379 1.7364 H 0 0 0 0 0 0 1.3427 -1.1390 0.0328 H 0 0 0 0 0 0 4.5156 0.5073 1.9304 H 0 0 0 0 0 0 4.3816 1.9176 0.8983 H 0 0 0 0 0 0 4.3985 3.4425 2.8188 H 0 0 0 0 0 0 5.7877 2.3934 2.9080 H 0 0 0 0 0 0 4.6363 2.6297 5.1299 H 0 0 0 0 0 0 4.6920 0.9682 4.5962 H 0 0 0 0 0 0 2.2985 2.8672 4.3717 H 0 0 0 0 0 0 2.4221 1.4794 5.4203 H 0 0 0 0 0 0 1.0744 0.9749 3.3831 H 0 0 0 0 0 0 2.4853 -0.0602 3.4938 H 0 0 0 0 0 0 2.6153 1.4447 1.9888 N 0 3 0 0 0 0 2.2614 2.3976 1.9261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 52 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03890765 > 19_S_52_17_21_20 > 61.2331 > 6.69643e-05 > 1 > 19_S_52_17_21_20 > 19_S_52_17_21_20 > ZINC03890765-2577 $$$$ ZINC03890861 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.7094 3.6302 5.5263 C 0 0 0 0 0 0 -3.4418 3.2009 4.2464 C 0 0 0 0 0 0 -4.3607 4.3126 3.7183 C 0 0 0 0 0 0 -2.4650 2.7278 3.1772 C 0 0 0 0 0 0 -2.5023 1.3877 2.7320 C 0 0 0 0 0 0 -1.5896 0.9380 1.7575 C 0 0 0 0 0 0 -0.6439 1.8339 1.2232 C 0 0 0 0 0 0 -0.5848 3.1666 1.6730 C 0 0 0 0 0 0 -1.4995 3.6134 2.6468 C 0 0 0 0 0 0 0.4713 1.2823 -0.0649 S 0 0 0 0 0 0 0.5923 -0.1786 0.0129 O 0 0 0 0 0 0 1.6520 2.1547 -0.0697 O 0 0 0 0 0 0 -0.4048 1.6284 -1.5227 N 0 0 0 0 0 0 -1.5156 0.7554 -1.9364 C 0 0 0 0 0 0 -2.8701 1.4208 -1.6318 C 0 0 0 0 0 0 -1.8344 3.6385 -1.7306 C 0 0 0 0 0 0 -0.4647 3.0061 -2.0371 C 0 0 0 0 0 0 -4.2681 3.4300 -2.0803 C 0 0 0 0 0 0 -5.3220 2.7127 -2.9008 C 0 0 0 0 0 0 -5.3839 2.9087 -4.2981 C 0 0 0 0 0 0 -6.3488 2.2265 -5.0639 C 0 0 0 0 0 0 -7.2558 1.3509 -4.4381 C 0 0 0 0 0 0 -7.2038 1.1605 -3.0445 C 0 0 0 0 0 0 -6.2408 1.8412 -2.2752 C 0 0 0 0 0 0 -2.0547 4.4850 5.3557 H 0 0 0 0 0 0 -3.4159 3.9099 6.3085 H 0 0 0 0 0 0 -2.0964 2.8173 5.9176 H 0 0 0 0 0 0 -4.0800 2.3571 4.5147 H 0 0 0 0 0 0 -4.9169 3.9800 2.8420 H 0 0 0 0 0 0 -5.0896 4.6063 4.4748 H 0 0 0 0 0 0 -3.7996 5.2057 3.4427 H 0 0 0 0 0 0 -3.2180 0.6934 3.1510 H 0 0 0 0 0 0 -1.6026 -0.0910 1.4263 H 0 0 0 0 0 0 0.1677 3.8349 1.2786 H 0 0 0 0 0 0 -1.4451 4.6332 3.0021 H 0 0 0 0 0 0 -1.4184 0.5446 -3.0028 H 0 0 0 0 0 0 -1.4436 -0.2124 -1.4360 H 0 0 0 0 0 0 -3.0381 1.4794 -0.5559 H 0 0 0 0 0 0 -3.6598 0.7832 -2.0318 H 0 0 0 0 0 0 -1.9500 3.8039 -0.6587 H 0 0 0 0 0 0 -1.8814 4.6224 -2.2011 H 0 0 0 0 0 0 0.3394 3.6068 -1.6070 H 0 0 0 0 0 0 -0.2768 2.9870 -3.1120 H 0 0 0 0 0 0 -4.5609 3.4664 -1.0288 H 0 0 0 0 0 0 -4.2255 4.4652 -2.4247 H 0 0 0 0 0 0 -4.7078 3.5864 -4.8006 H 0 0 0 0 0 0 -6.4036 2.3779 -6.1336 H 0 0 0 0 0 0 -8.0003 0.8321 -5.0269 H 0 0 0 0 0 0 -7.9115 0.4953 -2.5682 H 0 0 0 0 0 0 -6.2252 1.6865 -1.2051 H 0 0 0 0 0 0 -2.9414 2.7821 -2.2304 N 0 3 0 0 0 0 -2.7980 2.6630 -3.2233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 51 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03890861 > 4.64381 > 9.72271e-05 > 1 > ZINC03890861-2578 $$$$ ZINC03890888 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.7915 11.8297 -0.2282 C 0 0 0 0 0 0 3.0437 12.0157 0.3870 C 0 0 0 0 0 0 4.0274 11.0118 0.3028 C 0 0 0 0 0 0 3.7579 9.8145 -0.3963 C 0 0 0 0 0 0 2.5038 9.6360 -1.0210 C 0 0 0 0 0 0 1.5228 10.6420 -0.9341 C 0 0 0 0 0 0 4.8086 8.7243 -0.4657 C 0 0 0 0 0 0 3.6736 7.1639 1.1634 C 0 0 2 0 0 0 2.7823 7.7805 1.0390 H 0 0 0 0 0 0 3.7282 6.8096 2.6704 C 0 0 0 0 0 0 5.0297 6.0915 3.0778 C 0 0 0 0 0 0 6.2718 6.7746 2.4723 C 0 0 0 0 0 0 6.0998 7.1384 0.9763 C 0 0 1 0 0 0 6.9676 7.7448 0.7093 H 0 0 0 0 0 0 6.0857 5.9113 0.0280 C 0 0 0 0 0 0 4.7930 5.1016 0.0475 C 0 0 0 0 0 0 4.8509 3.8454 -0.1042 N 0 0 0 0 0 0 3.5917 3.2130 -0.1039 O 0 0 0 0 0 0 3.6893 1.8490 -0.1434 C 0 0 0 0 0 0 4.7547 1.2265 -0.1515 O 0 0 0 0 0 0 2.3545 1.1819 -0.1623 C 0 0 0 0 0 0 1.1436 1.9184 -0.1766 C 0 0 0 0 0 0 -0.0985 1.2528 -0.1936 C 0 0 0 0 0 0 -0.1456 -0.1536 -0.1966 C 0 0 0 0 0 0 1.0498 -0.8954 -0.1835 C 0 0 0 0 0 0 2.2918 -0.2311 -0.1668 C 0 0 0 0 0 0 3.5103 5.9270 0.2403 C 0 0 0 0 0 0 1.0390 12.6045 -0.1679 H 0 0 0 0 0 0 3.2476 12.9369 0.9162 H 0 0 0 0 0 0 4.9860 11.1849 0.7719 H 0 0 0 0 0 0 2.2780 8.7361 -1.5764 H 0 0 0 0 0 0 0.5627 10.5107 -1.4149 H 0 0 0 0 0 0 5.7690 9.2012 -0.6703 H 0 0 0 0 0 0 4.6112 8.0624 -1.3102 H 0 0 0 0 0 0 3.6339 7.7255 3.2573 H 0 0 0 0 0 0 2.8674 6.1986 2.9503 H 0 0 0 0 0 0 5.1140 6.0622 4.1659 H 0 0 0 0 0 0 4.9913 5.0445 2.7736 H 0 0 0 0 0 0 7.1472 6.1367 2.6116 H 0 0 0 0 0 0 6.4830 7.6825 3.0407 H 0 0 0 0 0 0 6.9231 5.2538 0.2714 H 0 0 0 0 0 0 6.2610 6.2290 -1.0004 H 0 0 0 0 0 0 1.1476 2.9976 -0.1777 H 0 0 0 0 0 0 -1.0187 1.8191 -0.2059 H 0 0 0 0 0 0 -1.0979 -0.6648 -0.2105 H 0 0 0 0 0 0 1.0153 -1.9758 -0.1872 H 0 0 0 0 0 0 3.2015 -0.8163 -0.1577 H 0 0 0 0 0 0 3.1632 6.2353 -0.7463 H 0 0 0 0 0 0 2.7084 5.3097 0.6469 H 0 0 0 0 0 0 4.8775 7.9686 0.8144 N 0 3 1 0 0 0 4.9314 8.6926 1.5185 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 10 1 0 0 0 8 50 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 50 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03890888 > 8_R_50_27_10_9 > 13_S_50_15_12_14 > 67.9463 > 6.29606e-05 > 1 > 8_R_50_27_10_9 > 13_S_50_15_12_14 > 50_R_8_13_7_51 > 8_R_50_27_10_9 > 13_S_50_15_12_14 > 50_R_8_13_7_51 > ZINC03890888-2579 $$$$ ZINC03890939 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.7796 -5.9262 5.8179 C 0 0 0 0 0 0 2.5780 -5.3333 5.3431 O 0 0 0 0 0 0 2.3515 -5.3221 3.9861 C 0 0 0 0 0 0 3.2707 -5.7891 3.0154 C 0 0 0 0 0 0 2.9477 -5.7330 1.6459 C 0 0 0 0 0 0 1.7116 -5.2052 1.2286 C 0 0 0 0 0 0 0.7920 -4.7296 2.1870 C 0 0 0 0 0 0 1.1160 -4.7999 3.5586 C 0 0 0 0 0 0 -0.5336 -4.1396 1.7477 C 0 0 0 0 0 0 -1.5437 -2.2423 0.5342 C 0 0 0 0 0 0 -1.2598 -0.8602 -0.0741 C 0 0 0 0 0 0 -0.8086 0.1051 0.9485 N 0 0 0 0 0 0 0.2882 -0.3925 1.8022 C 0 0 0 0 0 0 -0.0292 -1.7831 2.3774 C 0 0 0 0 0 0 -0.6198 1.7209 0.3611 S 0 0 0 0 0 0 0.7885 1.8300 -0.0382 O 0 0 0 0 0 0 -1.6937 1.9290 -0.6172 O 0 0 0 0 0 0 -0.9456 2.7825 1.8258 C 0 0 0 0 0 0 -0.8699 4.2496 1.4460 C 0 0 0 0 0 0 0.3690 4.9263 1.4724 C 0 0 0 0 0 0 0.4372 6.2899 1.1282 C 0 0 0 0 0 0 -0.7304 6.9833 0.7571 C 0 0 0 0 0 0 -1.9671 6.3115 0.7275 C 0 0 0 0 0 0 -2.0383 4.9480 1.0711 C 0 0 0 0 0 0 3.8524 -6.9740 5.5230 H 0 0 0 0 0 0 4.6588 -5.3885 5.4605 H 0 0 0 0 0 0 3.7934 -5.8903 6.9074 H 0 0 0 0 0 0 4.2291 -6.2008 3.2965 H 0 0 0 0 0 0 3.6547 -6.1039 0.9162 H 0 0 0 0 0 0 1.4841 -5.1842 0.1716 H 0 0 0 0 0 0 0.4201 -4.4555 4.3107 H 0 0 0 0 0 0 -1.2648 -4.1974 2.5568 H 0 0 0 0 0 0 -0.9219 -4.7593 0.9369 H 0 0 0 0 0 0 -2.4166 -2.1913 1.1886 H 0 0 0 0 0 0 -1.7961 -2.9371 -0.2691 H 0 0 0 0 0 0 -2.1699 -0.4898 -0.5510 H 0 0 0 0 0 0 -0.5076 -0.9185 -0.8641 H 0 0 0 0 0 0 1.2117 -0.4205 1.2189 H 0 0 0 0 0 0 0.4676 0.3122 2.6154 H 0 0 0 0 0 0 -0.8529 -1.7182 3.0912 H 0 0 0 0 0 0 0.8413 -2.1281 2.9369 H 0 0 0 0 0 0 -1.9374 2.5450 2.2045 H 0 0 0 0 0 0 -0.2123 2.5670 2.5974 H 0 0 0 0 0 0 1.2775 4.4088 1.7451 H 0 0 0 0 0 0 1.3867 6.8056 1.1442 H 0 0 0 0 0 0 -0.6767 8.0293 0.4904 H 0 0 0 0 0 0 -2.8615 6.8436 0.4363 H 0 0 0 0 0 0 -2.9953 4.4474 1.0330 H 0 0 0 0 0 0 -0.3686 -2.7373 1.2901 N 0 3 0 0 0 0 0.4150 -2.7404 0.6520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03890939 > -2.79526 > 9.24564e-05 > 1 > ZINC03890939-2580 $$$$ ZINC03890943 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.9404 -8.5637 2.6950 C 0 0 0 0 0 0 4.1138 -7.0446 2.5949 C 0 0 0 0 0 0 2.7998 -6.3411 2.3112 C 0 0 0 0 0 0 1.9788 -5.9199 3.3763 C 0 0 0 0 0 0 0.7536 -5.2784 3.1147 C 0 0 0 0 0 0 0.3436 -5.0510 1.7829 C 0 0 0 0 0 0 1.1610 -5.4843 0.7164 C 0 0 0 0 0 0 2.3856 -6.1257 0.9816 C 0 0 0 0 0 0 -0.9621 -4.3370 1.4952 C 0 0 0 0 0 0 -1.9066 -2.2992 0.4698 C 0 0 0 0 0 0 -1.5554 -0.9166 -0.1011 C 0 0 0 0 0 0 -0.9257 -0.0491 0.9150 N 0 0 0 0 0 0 0.1961 -0.6838 1.6349 C 0 0 0 0 0 0 -0.1926 -2.0695 2.1772 C 0 0 0 0 0 0 -0.6467 1.5734 0.3846 S 0 0 0 0 0 0 0.7227 1.5826 -0.1438 O 0 0 0 0 0 0 -1.7833 1.9246 -0.4746 O 0 0 0 0 0 0 -0.7381 2.5797 1.9200 C 0 0 0 0 0 0 -0.5676 4.0532 1.6007 C 0 0 0 0 0 0 0.7243 4.6183 1.5269 C 0 0 0 0 0 0 0.8817 5.9875 1.2391 C 0 0 0 0 0 0 -0.2491 6.7981 1.0245 C 0 0 0 0 0 0 -1.5387 6.2380 1.0949 C 0 0 0 0 0 0 -1.6991 4.8690 1.3825 C 0 0 0 0 0 0 4.8939 -9.0518 2.8990 H 0 0 0 0 0 0 3.2529 -8.8311 3.4979 H 0 0 0 0 0 0 3.5477 -8.9789 1.7664 H 0 0 0 0 0 0 4.8314 -6.8050 1.8088 H 0 0 0 0 0 0 4.5397 -6.6588 3.5222 H 0 0 0 0 0 0 2.2865 -6.0996 4.3977 H 0 0 0 0 0 0 0.1377 -4.9734 3.9494 H 0 0 0 0 0 0 0.8619 -5.3448 -0.3130 H 0 0 0 0 0 0 3.0062 -6.4645 0.1628 H 0 0 0 0 0 0 -1.6214 -4.3769 2.3647 H 0 0 0 0 0 0 -1.4700 -4.8810 0.6964 H 0 0 0 0 0 0 -2.7076 -2.2080 1.2065 H 0 0 0 0 0 0 -2.2928 -2.9271 -0.3354 H 0 0 0 0 0 0 -2.4681 -0.4444 -0.4712 H 0 0 0 0 0 0 -0.8877 -0.9980 -0.9618 H 0 0 0 0 0 0 1.0544 -0.7619 0.9632 H 0 0 0 0 0 0 0.5146 -0.0406 2.4563 H 0 0 0 0 0 0 -0.9378 -1.9705 2.9690 H 0 0 0 0 0 0 0.6900 -2.5193 2.6343 H 0 0 0 0 0 0 -1.7074 2.4071 2.3827 H 0 0 0 0 0 0 0.0422 2.2625 2.6056 H 0 0 0 0 0 0 1.6046 4.0102 1.6788 H 0 0 0 0 0 0 1.8711 6.4178 1.1782 H 0 0 0 0 0 0 -0.1272 7.8484 0.8008 H 0 0 0 0 0 0 -2.4055 6.8602 0.9236 H 0 0 0 0 0 0 -2.6968 4.4557 1.4227 H 0 0 0 0 0 0 -0.7167 -2.9318 1.0869 N 0 3 0 0 0 0 0.0021 -2.9696 0.3777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03890943 > -5.47035 > 6.61058e-05 > 1 > ZINC03890943-2581 $$$$ ZINC03890949 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.0945 -5.2000 0.4617 C 0 0 0 0 0 0 -2.4638 -3.9470 -0.0538 C 0 0 0 0 0 0 -1.4967 -2.9374 -0.2209 C 0 0 0 0 0 0 -0.1372 -3.1524 0.1303 C 0 0 0 0 0 0 0.2198 -4.4366 0.6336 C 0 0 0 0 0 0 -0.7533 -5.4439 0.8014 C 0 0 0 0 0 0 1.5555 -4.7319 0.9672 C 0 0 0 0 0 0 2.5552 -3.7626 0.7975 C 0 0 0 0 0 0 2.2178 -2.4903 0.3066 C 0 0 0 0 0 0 0.8821 -2.1584 -0.0175 C 0 0 0 0 0 0 0.6809 -0.7719 -0.4934 C 0 0 0 0 0 0 -0.3753 -0.0797 -0.2503 N 0 0 0 0 0 0 -0.4294 1.1847 -0.7269 N 0 0 0 0 0 0 -1.5031 1.9715 -0.5656 C 0 0 0 0 0 0 -2.5444 1.6193 -0.0099 O 0 0 0 0 0 0 -1.4486 3.3953 -1.1043 C 0 0 0 0 0 0 -3.4389 4.7563 -1.7476 C 0 0 0 0 0 0 -4.7991 5.2717 -1.2439 C 0 0 0 0 0 0 -4.6315 6.1881 -0.0232 C 0 0 0 0 0 0 -3.8309 5.4707 1.0733 C 0 0 0 0 0 0 -2.4846 4.9573 0.5330 C 0 0 0 0 0 0 -2.8361 -5.9757 0.5902 H 0 0 0 0 0 0 -3.4928 -3.7593 -0.3245 H 0 0 0 0 0 0 -1.8390 -2.0032 -0.6334 H 0 0 0 0 0 0 -0.4750 -6.4139 1.1881 H 0 0 0 0 0 0 1.8211 -5.7083 1.3475 H 0 0 0 0 0 0 3.5803 -3.9955 1.0489 H 0 0 0 0 0 0 3.0064 -1.7594 0.1968 H 0 0 0 0 0 0 1.5031 -0.3234 -1.0536 H 0 0 0 0 0 0 0.3998 1.5005 -1.2102 H 0 0 0 0 0 0 -0.5487 3.9046 -0.7557 H 0 0 0 0 0 0 -1.3937 3.3416 -2.1928 H 0 0 0 0 0 0 -2.8497 5.5828 -2.1495 H 0 0 0 0 0 0 -3.6045 4.0558 -2.5683 H 0 0 0 0 0 0 -5.4441 4.4297 -0.9849 H 0 0 0 0 0 0 -5.3135 5.8095 -2.0426 H 0 0 0 0 0 0 -5.6093 6.4870 0.3599 H 0 0 0 0 0 0 -4.1243 7.1101 -0.3142 H 0 0 0 0 0 0 -4.4145 4.6382 1.4715 H 0 0 0 0 0 0 -3.6623 6.1481 1.9126 H 0 0 0 0 0 0 -1.9715 4.3984 1.3181 H 0 0 0 0 0 0 -1.8416 5.7998 0.2715 H 0 0 0 0 0 0 -2.6824 4.0879 -0.6570 N 0 3 0 0 0 0 -3.2368 3.2930 -0.3358 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03890949 > 36.6316 > 0.00010742 > 1 > ZINC03890949-2582 $$$$ ZINC03891000 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.2735 1.4929 -0.0011 C 0 0 0 0 0 0 0.1077 0.0177 -0.0534 N 0 3 0 0 0 0 0.4937 -0.2878 -0.9370 H 0 0 0 0 0 0 0.9148 -0.6512 0.9965 C 0 0 0 0 0 0 -1.3147 -0.4231 -0.0249 C 0 0 0 0 0 0 -2.0747 -0.1434 -1.3399 C 0 0 0 0 0 0 -3.4498 -0.6184 -1.2654 N 0 0 0 0 0 0 -3.8713 -1.8671 -1.7388 C 0 0 0 0 0 0 -3.1364 -2.9085 -2.3493 C 0 0 0 0 0 0 -3.7831 -4.0903 -2.7540 C 0 0 0 0 0 0 -5.1661 -4.2371 -2.5516 C 0 0 0 0 0 0 -5.9009 -3.2026 -1.9446 C 0 0 0 0 0 0 -5.2706 -2.0069 -1.5287 C 0 0 0 0 0 0 -5.7158 -0.8010 -0.8970 C 0 0 0 0 0 0 -4.5805 0.0404 -0.7240 C 0 0 0 0 0 0 -4.7532 1.2968 -0.0846 C 0 0 0 0 0 0 -6.0553 1.6780 0.3308 C 0 0 0 0 0 0 -7.1138 0.8567 0.1451 N 0 0 0 0 0 0 -6.9750 -0.3447 -0.4476 C 0 0 0 0 0 0 -6.2374 2.9127 0.9890 N 0 0 0 0 0 0 -7.4098 3.4552 1.0800 C 0 0 0 0 0 0 -7.6631 4.6654 1.7147 N 0 0 0 0 0 0 -6.5959 5.4978 2.2553 C 0 0 0 0 0 0 -9.0207 5.1712 1.8599 C 0 0 0 0 0 0 -3.6113 2.1695 0.1598 C 0 0 0 0 0 0 -2.6844 2.8390 0.3475 N 0 0 0 0 0 0 1.3275 1.7689 -0.0623 H 0 0 0 0 0 0 -0.2310 1.9904 -0.8298 H 0 0 0 0 0 0 -0.1212 1.9041 0.9300 H 0 0 0 0 0 0 0.5604 -0.3888 1.9953 H 0 0 0 0 0 0 0.8704 -1.7373 0.8979 H 0 0 0 0 0 0 1.9654 -0.3635 0.9272 H 0 0 0 0 0 0 -1.3517 -1.5002 0.1514 H 0 0 0 0 0 0 -1.8234 0.0321 0.8264 H 0 0 0 0 0 0 -2.0827 0.9096 -1.6137 H 0 0 0 0 0 0 -1.5809 -0.6404 -2.1745 H 0 0 0 0 0 0 -2.0757 -2.8193 -2.5224 H 0 0 0 0 0 0 -3.2227 -4.8858 -3.2249 H 0 0 0 0 0 0 -5.6668 -5.1429 -2.8642 H 0 0 0 0 0 0 -6.9642 -3.3273 -1.7958 H 0 0 0 0 0 0 -7.8637 -0.9485 -0.5573 H 0 0 0 0 0 0 -8.3004 2.9944 0.6461 H 0 0 0 0 0 0 -5.8082 5.6428 1.5148 H 0 0 0 0 0 0 -6.9623 6.4821 2.5488 H 0 0 0 0 0 0 -6.1547 5.0233 3.1326 H 0 0 0 0 0 0 -9.7551 4.3645 1.8386 H 0 0 0 0 0 0 -9.1412 5.6984 2.8070 H 0 0 0 0 0 0 -9.2542 5.8646 1.0512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 M CHG 1 2 1 M END > ZINC03891000 > 24.5763 > 9.79724e-05 > 1 > ZINC03891000-2583 $$$$ ZINC03891019 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.3769 -0.2180 0.9445 C 0 0 0 0 0 0 -1.8501 1.0376 1.6192 C 0 0 0 0 0 0 -0.7953 1.7560 1.1601 C 0 0 0 0 0 0 -0.3495 2.9613 1.9157 C 0 0 0 0 0 0 -1.1067 3.2715 3.1579 C 0 0 0 0 0 0 -0.7525 4.3757 3.9615 C 0 0 0 0 0 0 -1.4702 4.6749 5.1356 C 0 0 0 0 0 0 -2.5612 3.8489 5.5031 C 0 0 0 0 0 0 -2.9223 2.7455 4.7058 C 0 0 0 0 0 0 -2.1987 2.4537 3.5337 C 0 0 0 0 0 0 -2.5422 1.4000 2.7659 N 0 0 0 0 0 0 -1.0505 5.7715 5.8533 O 0 0 0 0 0 0 -1.7363 6.0933 7.0553 C 0 0 0 0 0 0 0.5623 3.6740 1.4918 O 0 0 0 0 0 0 0.0299 1.3740 -0.0691 C 0 0 0 0 0 0 -0.5767 3.3133 -1.5097 C 0 0 0 0 0 0 -0.0466 1.1201 -2.5238 C 0 0 0 0 0 0 -1.0172 1.1870 -3.6867 C 0 0 0 0 0 0 -2.1595 0.3562 -3.7000 C 0 0 0 0 0 0 -3.0722 0.4286 -4.7699 C 0 0 0 0 0 0 -2.8463 1.3267 -5.8300 C 0 0 0 0 0 0 -1.7044 2.1496 -5.8249 C 0 0 0 0 0 0 -0.7892 2.0796 -4.7572 C 0 0 0 0 0 0 -1.6214 -1.0051 0.9473 H 0 0 0 0 0 0 -3.2536 -0.6152 1.4596 H 0 0 0 0 0 0 -2.6713 -0.0198 -0.0861 H 0 0 0 0 0 0 0.0803 5.0067 3.6829 H 0 0 0 0 0 0 -3.1383 4.0418 6.3947 H 0 0 0 0 0 0 -3.7583 2.1314 5.0084 H 0 0 0 0 0 0 -2.7849 6.3270 6.8664 H 0 0 0 0 0 0 -1.6711 5.2821 7.7818 H 0 0 0 0 0 0 -1.2792 6.9747 7.5053 H 0 0 0 0 0 0 -3.3136 0.8284 3.0930 H 0 0 0 0 0 0 0.1152 0.2869 -0.0700 H 0 0 0 0 0 0 1.0575 1.7360 0.0060 H 0 0 0 0 0 0 0.4434 3.7017 -1.5101 H 0 0 0 0 0 0 -1.0521 3.6189 -2.4423 H 0 0 0 0 0 0 -1.1261 3.8136 -0.7123 H 0 0 0 0 0 0 0.9269 1.5264 -2.8061 H 0 0 0 0 0 0 0.1151 0.0638 -2.3006 H 0 0 0 0 0 0 -2.3474 -0.3511 -2.9043 H 0 0 0 0 0 0 -3.9453 -0.2096 -4.7868 H 0 0 0 0 0 0 -3.5451 1.3777 -6.6540 H 0 0 0 0 0 0 -1.5305 2.8302 -6.6475 H 0 0 0 0 0 0 0.0854 2.7153 -4.7773 H 0 0 0 0 0 0 -0.5924 1.8350 -1.3418 N 0 3 1 0 0 0 -1.5653 1.5621 -1.3027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 46 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03891019 > 46_S_15_17_16_47 > 24.3263 > 7.35389e-05 > 1 > 46_S_15_17_16_47 > 46_S_15_17_16_47 > ZINC03891019-2584 $$$$ ZINC03891033 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.4739 6.2968 2.8346 C 0 0 0 0 0 0 -4.3551 4.7311 3.0213 C 0 0 0 0 0 0 -3.0096 4.7551 0.9561 C 0 0 0 0 0 0 -1.7142 4.6691 0.2832 N 0 0 0 0 0 0 -1.0133 3.4772 0.0067 C 0 0 0 0 0 0 -1.3565 2.1438 0.3091 C 0 0 0 0 0 0 -0.4587 1.1277 -0.0903 C 0 0 0 0 0 0 0.7428 1.4452 -0.7703 C 0 0 0 0 0 0 1.0703 2.7874 -1.0660 C 0 0 0 0 0 0 0.1676 3.7873 -0.6646 C 0 0 0 0 0 0 0.2296 5.2310 -0.8158 C 0 0 0 0 0 0 1.1877 5.8999 -1.3603 N 0 0 0 0 0 0 1.1246 7.2584 -1.3953 N 0 0 0 0 0 0 2.1037 8.0516 -1.8538 C 0 0 0 0 0 0 3.1427 7.6107 -2.3394 O 0 0 0 0 0 0 1.8874 9.5679 -1.7618 C 0 0 0 0 0 0 0.8911 9.9557 -0.6734 C 0 0 0 0 0 0 -0.4570 10.2166 -1.0021 C 0 0 0 0 0 0 -1.3754 10.5692 0.0056 C 0 0 0 0 0 0 -0.9510 10.6661 1.3449 C 0 0 0 0 0 0 0.3934 10.4099 1.6766 C 0 0 0 0 0 0 1.3127 10.0561 0.6701 C 0 0 0 0 0 0 -1.0263 5.7284 -0.1816 C 0 0 0 0 0 0 -1.3715 6.9050 -0.0628 O 0 0 0 0 0 0 -3.0136 7.1154 2.3542 H 0 0 0 0 0 0 -2.5420 6.4379 3.9144 H 0 0 0 0 0 0 -1.4194 6.3921 2.5734 H 0 0 0 0 0 0 -4.7113 3.7249 2.7940 H 0 0 0 0 0 0 -4.3258 4.8250 4.1083 H 0 0 0 0 0 0 -5.0907 5.4435 2.6427 H 0 0 0 0 0 0 -3.5991 5.5436 0.4812 H 0 0 0 0 0 0 -3.5524 3.8358 0.7318 H 0 0 0 0 0 0 -2.2700 1.8767 0.8191 H 0 0 0 0 0 0 -0.6885 0.0916 0.1191 H 0 0 0 0 0 0 1.4163 0.6532 -1.0695 H 0 0 0 0 0 0 1.9854 3.0396 -1.5856 H 0 0 0 0 0 0 0.2976 7.6854 -0.9855 H 0 0 0 0 0 0 2.8458 10.0502 -1.5657 H 0 0 0 0 0 0 1.5492 9.9332 -2.7317 H 0 0 0 0 0 0 -0.7920 10.1554 -2.0283 H 0 0 0 0 0 0 -2.4032 10.7796 -0.2529 H 0 0 0 0 0 0 -1.6519 10.9556 2.1143 H 0 0 0 0 0 0 0.7254 10.5005 2.7010 H 0 0 0 0 0 0 2.3456 9.8703 0.9316 H 0 0 0 0 0 0 -3.0171 4.9744 2.4292 N 0 3 0 0 0 0 -2.3995 4.2784 2.8259 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 45 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 45 1 0 0 0 4 23 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03891033 > 70.435 > 0.000130205 > 1 > ZINC03891033-2585 $$$$ ZINC03891066 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.1261 0.6297 0.3046 C 0 0 0 0 0 0 -0.5508 1.4467 1.3963 C 0 0 0 0 0 0 -1.9611 1.5189 1.3966 C 0 0 0 0 0 0 -2.6422 2.2593 2.3792 C 0 0 0 0 0 0 -1.9175 2.9428 3.3702 C 0 0 0 0 0 0 -0.5118 2.8782 3.3799 C 0 0 0 0 0 0 0.1884 2.1261 2.4053 C 0 0 0 0 0 0 1.6922 2.0892 2.4565 C 0 0 0 0 0 0 2.3888 2.2400 1.4551 O 0 0 0 0 0 0 2.1919 1.8371 3.6741 N 0 0 0 0 0 0 3.5188 1.7526 3.9494 N 0 0 0 0 0 0 3.9342 1.4850 5.1392 C 0 0 0 0 0 0 3.2170 1.2243 6.3939 C 0 0 0 0 0 0 1.8428 1.1582 6.7091 C 0 0 0 0 0 0 1.4757 0.8717 8.0426 C 0 0 0 0 0 0 2.4612 0.6542 9.0339 C 0 0 0 0 0 0 3.8339 0.7195 8.7121 C 0 0 0 0 0 0 4.1842 1.0105 7.3787 C 0 0 0 0 0 0 5.4694 1.1256 6.8131 N 0 0 0 0 0 0 5.3717 1.3881 5.4978 C 0 0 0 0 0 0 6.3370 1.5257 4.7418 O 0 0 0 0 0 0 6.7314 0.8979 7.5233 C 0 0 0 0 0 0 8.0948 2.9532 7.2444 C 0 0 0 0 0 0 9.1990 0.7470 7.2430 C 0 0 0 0 0 0 0.8358 -0.0811 0.7284 H 0 0 0 0 0 0 0.6637 1.2859 -0.3812 H 0 0 0 0 0 0 -0.5988 0.0626 -0.2799 H 0 0 0 0 0 0 -2.5331 1.0081 0.6347 H 0 0 0 0 0 0 -3.7217 2.3116 2.3633 H 0 0 0 0 0 0 -2.4423 3.5266 4.1130 H 0 0 0 0 0 0 0.0264 3.4350 4.1331 H 0 0 0 0 0 0 1.5447 1.6809 4.4280 H 0 0 0 0 0 0 1.0677 1.3115 5.9746 H 0 0 0 0 0 0 0.4289 0.8133 8.3100 H 0 0 0 0 0 0 2.1552 0.4324 10.0478 H 0 0 0 0 0 0 4.5715 0.5452 9.4820 H 0 0 0 0 0 0 6.6340 1.2126 8.5634 H 0 0 0 0 0 0 6.8541 -0.1865 7.5512 H 0 0 0 0 0 0 8.2528 3.1283 8.3098 H 0 0 0 0 0 0 8.9363 3.3859 6.7007 H 0 0 0 0 0 0 7.1996 3.4978 6.9393 H 0 0 0 0 0 0 9.1168 -0.2853 6.8987 H 0 0 0 0 0 0 10.0582 1.1883 6.7347 H 0 0 0 0 0 0 9.4089 0.7341 8.3139 H 0 0 0 0 0 0 7.9627 1.5072 6.9448 N 0 3 0 0 0 0 7.8105 1.4487 5.9362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 45 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 45 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03891066 > 77.3705 > 9.86754e-05 > 1 > ZINC03891066-2586 $$$$ ZINC03891067 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.0900 2.5036 0.9576 C 0 0 0 0 0 0 1.8880 1.7385 0.4213 C 0 0 0 0 0 0 1.6887 0.4146 0.8703 C 0 0 0 0 0 0 0.5985 -0.3444 0.4089 C 0 0 0 0 0 0 -0.3033 0.2131 -0.5132 C 0 0 0 0 0 0 -0.1152 1.5317 -0.9674 C 0 0 0 0 0 0 0.9715 2.3133 -0.5046 C 0 0 0 0 0 0 1.1349 3.7161 -1.0284 C 0 0 0 0 0 0 2.2263 4.1688 -1.3681 O 0 0 0 0 0 0 0.0046 4.4349 -1.0445 N 0 0 0 0 0 0 -0.0778 5.7272 -1.4649 N 0 0 0 0 0 0 -1.2001 6.3574 -1.3930 C 0 0 0 0 0 0 -1.4413 7.7320 -1.7964 C 0 0 0 0 0 0 -0.5730 8.6857 -2.3557 C 0 0 0 0 0 0 -1.1005 9.9612 -2.6574 C 0 0 0 0 0 0 -2.4619 10.2586 -2.4024 C 0 0 0 0 0 0 -3.3230 9.2895 -1.8391 C 0 0 0 0 0 0 -2.7792 8.0241 -1.5404 C 0 0 0 0 0 0 -3.4044 6.8907 -0.9814 N 0 0 0 0 0 0 -2.5205 5.8783 -0.8864 C 0 0 0 0 0 0 -2.7786 4.7540 -0.4421 O 0 0 0 0 0 0 -4.8237 6.7980 -0.6325 C 0 0 0 0 0 0 -4.8795 6.2770 1.7913 C 0 0 0 0 0 0 -6.6068 5.3426 0.3012 C 0 0 0 0 0 0 3.8271 2.6522 0.1674 H 0 0 0 0 0 0 2.7952 3.4804 1.3414 H 0 0 0 0 0 0 3.5793 1.9646 1.7692 H 0 0 0 0 0 0 2.3802 -0.0329 1.5704 H 0 0 0 0 0 0 0.4636 -1.3595 0.7544 H 0 0 0 0 0 0 -1.1298 -0.3776 -0.8813 H 0 0 0 0 0 0 -0.8047 1.9317 -1.6965 H 0 0 0 0 0 0 -0.8507 4.0112 -0.7062 H 0 0 0 0 0 0 0.4646 8.4489 -2.5508 H 0 0 0 0 0 0 -0.4581 10.7165 -3.0900 H 0 0 0 0 0 0 -2.8431 11.2415 -2.6454 H 0 0 0 0 0 0 -4.3585 9.5367 -1.6566 H 0 0 0 0 0 0 -5.2026 7.7823 -0.3531 H 0 0 0 0 0 0 -5.3335 6.5365 -1.5617 H 0 0 0 0 0 0 -5.4742 7.1476 2.0732 H 0 0 0 0 0 0 -5.0678 5.4879 2.5213 H 0 0 0 0 0 0 -3.8252 6.5467 1.8723 H 0 0 0 0 0 0 -6.7898 4.9021 -0.6804 H 0 0 0 0 0 0 -6.8214 4.5730 1.0448 H 0 0 0 0 0 0 -7.3163 6.1592 0.4456 H 0 0 0 0 0 0 -5.2075 5.8163 0.4203 N 0 3 0 0 0 0 -4.6045 5.0135 0.2434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 45 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 45 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03891067 > 74.0821 > 6.04597e-05 > 1 > ZINC03891067-2587 $$$$ ZINC03891092 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.8267 -1.8719 -5.5170 C 0 0 0 0 0 0 5.0161 -2.2774 -4.6450 C 0 0 0 0 0 0 4.6224 -2.1785 -3.2856 O 0 0 0 0 0 0 5.5495 -2.4592 -2.3022 C 0 0 0 0 0 0 6.8670 -2.9103 -2.5682 C 0 0 0 0 0 0 7.7713 -3.1807 -1.5211 C 0 0 0 0 0 0 7.3430 -3.0048 -0.1900 C 0 0 0 0 0 0 6.0397 -2.5563 0.0881 C 0 0 0 0 0 0 5.1333 -2.2796 -0.9641 C 0 0 0 0 0 0 3.8416 -1.8385 -0.7671 O 0 0 0 0 0 0 3.3923 -1.6042 0.5609 C 0 0 0 0 0 0 1.9574 -1.1069 0.6143 C 0 0 0 0 0 0 1.1556 -1.0657 -0.5477 C 0 0 0 0 0 0 -0.1748 -0.6076 -0.4763 C 0 0 0 0 0 0 -0.7116 -0.1901 0.7568 C 0 0 0 0 0 0 0.0826 -0.2316 1.9190 C 0 0 0 0 0 0 1.4129 -0.6897 1.8473 C 0 0 0 0 0 0 9.1257 -3.6515 -1.8614 C 0 0 0 0 0 0 10.3203 -3.3066 -1.3244 C 0 0 0 0 0 0 11.6089 -3.8660 -1.6572 C 0 0 0 0 0 0 12.5486 -3.3321 -1.0068 N 0 0 0 0 0 0 11.9870 -2.3371 -0.1558 O 0 0 0 0 0 0 10.6448 -2.2909 -0.3356 C 0 0 0 0 0 0 9.8816 -1.5112 0.2299 O 0 0 0 0 0 0 11.7779 -4.9743 -2.6749 C 0 0 0 0 0 0 2.9721 -2.5242 -5.3367 H 0 0 0 0 0 0 3.5174 -0.8491 -5.3003 H 0 0 0 0 0 0 4.0784 -1.9306 -6.5757 H 0 0 0 0 0 0 5.8609 -1.6170 -4.8469 H 0 0 0 0 0 0 5.3128 -3.3001 -4.8823 H 0 0 0 0 0 0 7.2073 -3.0520 -3.5816 H 0 0 0 0 0 0 8.0084 -3.2157 0.6343 H 0 0 0 0 0 0 5.7615 -2.4323 1.1227 H 0 0 0 0 0 0 4.0292 -0.8594 1.0409 H 0 0 0 0 0 0 3.4492 -2.5262 1.1413 H 0 0 0 0 0 0 1.5581 -1.3841 -1.4992 H 0 0 0 0 0 0 -0.7818 -0.5770 -1.3694 H 0 0 0 0 0 0 -1.7318 0.1615 0.8107 H 0 0 0 0 0 0 -0.3286 0.0882 2.8655 H 0 0 0 0 0 0 2.0173 -0.7196 2.7422 H 0 0 0 0 0 0 9.1284 -4.4345 -2.6047 H 0 0 0 0 0 0 11.4277 -4.6466 -3.6536 H 0 0 0 0 0 0 12.8283 -5.2536 -2.7624 H 0 0 0 0 0 0 11.2129 -5.8560 -2.3725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03891092 > 33.0871 > 0.000114609 > 1 > ZINC03891092-2588 $$$$ ZINC03891104 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 11.6435 -5.5607 -1.1243 C 0 0 0 0 0 0 10.8353 -5.3056 -2.2481 C 0 0 0 0 0 0 9.6053 -4.6372 -2.0955 C 0 0 0 0 0 0 9.1775 -4.2232 -0.8152 C 0 0 0 0 0 0 9.9948 -4.4750 0.3086 C 0 0 0 0 0 0 11.2239 -5.1439 0.1531 C 0 0 0 0 0 0 7.8466 -3.5138 -0.6513 C 0 0 0 0 0 0 6.6479 -4.4965 -0.7014 C 0 0 1 0 0 0 6.6503 -4.9632 -1.6885 H 0 0 0 0 0 0 6.7487 -5.6270 0.3374 C 0 0 0 0 0 0 5.3022 -6.0080 0.6183 C 0 0 0 0 0 0 4.5871 -4.6638 0.5293 C 0 0 0 0 0 0 5.1775 -2.4242 -0.4099 C 0 0 0 0 0 0 3.7194 -1.9078 -0.4153 C 0 0 0 0 0 0 3.6427 -0.3764 -0.3304 C 0 0 0 0 0 0 4.6927 0.2602 -0.2715 O 0 0 0 0 0 0 2.2945 0.2542 -0.3224 C 0 0 0 0 0 0 1.1023 -0.5068 -0.4019 C 0 0 0 0 0 0 -0.1530 0.1325 -0.3854 C 0 0 0 0 0 0 -0.2383 1.5330 -0.2879 C 0 0 0 0 0 0 0.9496 2.3049 -0.2314 C 0 0 0 0 0 0 2.2014 1.6621 -0.2365 C 0 0 0 0 0 0 0.9081 3.6778 -0.1619 O 0 0 0 0 0 0 -0.3484 4.2485 -0.5133 C 0 0 0 0 0 0 -1.4781 3.4767 0.1869 C 0 0 0 0 0 0 -1.4797 2.1241 -0.2588 O 0 0 0 0 0 0 12.5899 -6.0701 -1.2429 H 0 0 0 0 0 0 11.1657 -5.6195 -3.2284 H 0 0 0 0 0 0 9.0041 -4.4435 -2.9720 H 0 0 0 0 0 0 9.6937 -4.1585 1.2971 H 0 0 0 0 0 0 11.8511 -5.3346 1.0128 H 0 0 0 0 0 0 7.7818 -2.7696 -1.4462 H 0 0 0 0 0 0 7.8638 -2.9637 0.2908 H 0 0 0 0 0 0 7.3488 -6.4694 -0.0128 H 0 0 0 0 0 0 7.2115 -5.2611 1.2560 H 0 0 0 0 0 0 4.9351 -6.6913 -0.1501 H 0 0 0 0 0 0 5.1733 -6.4957 1.5864 H 0 0 0 0 0 0 4.6917 -4.1414 1.4830 H 0 0 0 0 0 0 3.5204 -4.7779 0.3290 H 0 0 0 0 0 0 5.7027 -1.9566 -1.2446 H 0 0 0 0 0 0 5.6792 -2.0996 0.5044 H 0 0 0 0 0 0 3.1634 -2.3133 0.4300 H 0 0 0 0 0 0 3.2094 -2.2192 -1.3271 H 0 0 0 0 0 0 1.1165 -1.5832 -0.4731 H 0 0 0 0 0 0 -1.0624 -0.4487 -0.4393 H 0 0 0 0 0 0 3.0947 2.2695 -0.1815 H 0 0 0 0 0 0 -0.3584 5.2956 -0.2099 H 0 0 0 0 0 0 -0.4763 4.2249 -1.5965 H 0 0 0 0 0 0 -1.3560 3.5097 1.2706 H 0 0 0 0 0 0 -2.4444 3.9259 -0.0428 H 0 0 0 0 0 0 5.2798 -3.9051 -0.5426 N 0 3 1 0 0 0 4.8080 -4.1476 -1.4038 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 51 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03891104 > 8_R_51_7_10_9 > 51_S_8_13_12_52 > 71.7855 > 8.03667e-05 > 1 > 8_R_51_7_10_9 > 51_S_8_13_12_52 > 8_R_51_7_10_9 > 51_S_8_13_12_52 > ZINC03891104-2589 $$$$ ZINC03891105 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -12.3002 -3.8651 -2.7895 C 0 0 0 0 0 0 -12.4302 -2.4635 -2.7938 C 0 0 0 0 0 0 -11.3196 -1.6509 -2.4957 C 0 0 0 0 0 0 -10.0733 -2.2388 -2.1870 C 0 0 0 0 0 0 -9.9455 -3.6451 -2.1916 C 0 0 0 0 0 0 -11.0578 -4.4552 -2.4906 C 0 0 0 0 0 0 -8.8751 -1.3685 -1.8588 C 0 0 0 0 0 0 -8.5119 -1.3914 -0.3580 C 0 0 2 0 0 0 -8.3348 -2.4275 -0.0597 H 0 0 0 0 0 0 -9.6152 -0.8229 0.5594 C 0 0 0 0 0 0 -9.0498 0.4804 1.1155 C 0 0 0 0 0 0 -7.5469 0.2307 1.1183 C 0 0 0 0 0 0 -6.0351 -1.3790 -0.0498 C 0 0 0 0 0 0 -4.7600 -0.5061 -0.0080 C 0 0 0 0 0 0 -3.4761 -1.3481 -0.0226 C 0 0 0 0 0 0 -3.5789 -2.5720 -0.0741 O 0 0 0 0 0 0 -2.1725 -0.6314 0.0276 C 0 0 0 0 0 0 -2.0869 0.7818 0.0724 C 0 0 0 0 0 0 -0.8308 1.4178 0.1244 C 0 0 0 0 0 0 0.3528 0.6581 0.1345 C 0 0 0 0 0 0 0.2781 -0.7561 0.0663 C 0 0 0 0 0 0 -0.9785 -1.3882 0.0259 C 0 0 0 0 0 0 1.4131 -1.5324 0.0475 O 0 0 0 0 0 0 2.6082 -0.8226 -0.2623 C 0 0 0 0 0 0 2.6615 0.4773 0.5560 C 0 0 0 0 0 0 1.5619 1.3100 0.2015 O 0 0 0 0 0 0 -13.1529 -4.4878 -3.0224 H 0 0 0 0 0 0 -13.3843 -2.0138 -3.0310 H 0 0 0 0 0 0 -11.4403 -0.5770 -2.5095 H 0 0 0 0 0 0 -8.9992 -4.1189 -1.9738 H 0 0 0 0 0 0 -10.9604 -5.5320 -2.4968 H 0 0 0 0 0 0 -9.0751 -0.3480 -2.1902 H 0 0 0 0 0 0 -8.0374 -1.7251 -2.4606 H 0 0 0 0 0 0 -10.5717 -0.6687 0.0578 H 0 0 0 0 0 0 -9.8033 -1.5202 1.3783 H 0 0 0 0 0 0 -9.2960 1.3094 0.4493 H 0 0 0 0 0 0 -9.4426 0.7238 2.1045 H 0 0 0 0 0 0 -7.2756 -0.3323 2.0142 H 0 0 0 0 0 0 -6.9742 1.1596 1.1213 H 0 0 0 0 0 0 -6.0003 -2.0150 -0.9373 H 0 0 0 0 0 0 -6.0577 -2.0548 0.8084 H 0 0 0 0 0 0 -4.7449 0.1080 0.8925 H 0 0 0 0 0 0 -4.7305 0.1649 -0.8668 H 0 0 0 0 0 0 -2.9662 1.4068 0.0713 H 0 0 0 0 0 0 -0.7660 2.4957 0.1654 H 0 0 0 0 0 0 -1.0128 -2.4684 -0.0148 H 0 0 0 0 0 0 3.4653 -1.4544 -0.0286 H 0 0 0 0 0 0 2.6461 -0.6094 -1.3316 H 0 0 0 0 0 0 2.6346 0.2632 1.6255 H 0 0 0 0 0 0 3.5896 1.0136 0.3575 H 0 0 0 0 0 0 -7.2902 -0.5828 -0.0922 N 0 3 1 0 0 0 -7.2245 0.0663 -0.8642 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 51 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03891105 > 8_S_51_7_10_9 > 51_S_8_13_12_52 > 69.4673 > 8.2075e-05 > 1 > 8_S_51_7_10_9 > 51_S_8_13_12_52 > 8_S_51_7_10_9 > 51_S_8_13_12_52 > ZINC03891105-2590 $$$$ ZINC03891149 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.0613 3.6427 -5.1451 C 0 0 0 0 0 0 4.7029 3.2659 -3.8241 O 0 0 0 0 0 0 5.5290 3.6252 -2.7806 C 0 0 0 0 0 0 6.7300 4.3569 -2.9450 C 0 0 0 0 0 0 7.5293 4.6905 -1.8334 C 0 0 0 0 0 0 7.1370 4.2871 -0.5332 C 0 0 0 0 0 0 5.9334 3.5672 -0.3711 C 0 0 0 0 0 0 5.1301 3.2266 -1.4859 C 0 0 0 0 0 0 3.9537 2.5151 -1.3920 O 0 0 0 0 0 0 3.5253 2.0391 -0.1222 C 0 0 0 0 0 0 2.2291 1.2519 -0.2018 C 0 0 0 0 0 0 1.4260 1.2890 -1.3630 C 0 0 0 0 0 0 0.2206 0.5619 -1.4156 C 0 0 0 0 0 0 -0.1905 -0.2028 -0.3071 C 0 0 0 0 0 0 0.6038 -0.2395 0.8549 C 0 0 0 0 0 0 1.8095 0.4874 0.9077 C 0 0 0 0 0 0 7.9727 4.6545 0.6981 C 0 0 1 0 0 0 7.4394 5.4598 1.2074 H 0 0 0 0 0 0 9.3170 6.1257 -0.7617 C 0 0 0 0 0 0 8.8207 5.4607 -2.0519 C 0 0 0 0 0 0 8.1794 3.5098 1.6727 C 0 0 0 0 0 0 8.5621 2.2328 1.2166 C 0 0 0 0 0 0 8.7726 1.2144 2.1638 C 0 0 0 0 0 0 8.6573 1.4235 3.4861 N 0 0 0 0 0 0 8.2998 2.6411 3.9276 C 0 0 0 0 0 0 8.0627 3.7222 3.0588 C 0 0 0 0 0 0 5.1122 4.7270 -5.2515 H 0 0 0 0 0 0 6.0142 3.2025 -5.4415 H 0 0 0 0 0 0 4.3026 3.2801 -5.8388 H 0 0 0 0 0 0 7.0526 4.6681 -3.9275 H 0 0 0 0 0 0 5.6337 3.2743 0.6241 H 0 0 0 0 0 0 3.3646 2.8778 0.5566 H 0 0 0 0 0 0 4.2917 1.3926 0.3085 H 0 0 0 0 0 0 1.7303 1.8729 -2.2203 H 0 0 0 0 0 0 -0.3889 0.5912 -2.3074 H 0 0 0 0 0 0 -1.1153 -0.7606 -0.3485 H 0 0 0 0 0 0 0.2867 -0.8260 1.7054 H 0 0 0 0 0 0 2.4112 0.4538 1.8041 H 0 0 0 0 0 0 8.6730 6.9671 -0.4973 H 0 0 0 0 0 0 10.3207 6.5281 -0.9077 H 0 0 0 0 0 0 9.5706 4.7700 -2.4422 H 0 0 0 0 0 0 8.6694 6.2178 -2.8243 H 0 0 0 0 0 0 8.6580 1.9971 0.1650 H 0 0 0 0 0 0 9.0495 0.2179 1.8525 H 0 0 0 0 0 0 8.2107 2.7615 4.9973 H 0 0 0 0 0 0 7.7752 4.6761 3.4794 H 0 0 0 0 0 0 9.3172 5.1421 0.3398 N 0 3 0 0 0 0 9.8442 4.3254 0.0648 H 0 0 0 0 0 0 9.7380 5.5264 1.1730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 47 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 47 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03891149 > 17_R_47_6_21_18 > -5.91536 > 0.000124806 > 1 > 17_R_47_6_21_18 > 17_R_47_6_21_18 > ZINC03891149-2591 $$$$ ZINC03891150 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.2067 3.1777 4.6034 C 0 0 0 0 0 0 -1.6406 2.6385 3.4184 O 0 0 0 0 0 0 -0.5675 1.7795 3.5226 C 0 0 0 0 0 0 0.0148 1.3952 4.7547 C 0 0 0 0 0 0 1.1114 0.5110 4.7896 C 0 0 0 0 0 0 1.6396 -0.0093 3.5824 C 0 0 0 0 0 0 1.0640 0.3843 2.3547 C 0 0 0 0 0 0 -0.0405 1.2691 2.3161 C 0 0 0 0 0 0 -0.6521 1.6783 1.1510 O 0 0 0 0 0 0 -0.2020 1.1580 -0.0936 C 0 0 0 0 0 0 -1.0013 1.6890 -1.2707 C 0 0 0 0 0 0 -0.8683 1.0772 -2.5354 C 0 0 0 0 0 0 -1.5935 1.5645 -3.6405 C 0 0 0 0 0 0 -2.4534 2.6690 -3.4871 C 0 0 0 0 0 0 -2.5866 3.2865 -2.2288 C 0 0 0 0 0 0 -1.8614 2.7995 -1.1236 C 0 0 0 0 0 0 2.8462 -0.9546 3.5858 C 0 0 2 0 0 0 3.7040 -0.3658 3.2546 H 0 0 0 0 0 0 3.1151 -0.4613 5.9914 C 0 0 0 0 0 0 1.6973 0.1073 6.1322 C 0 0 0 0 0 0 2.6953 -2.1578 2.6734 C 0 0 0 0 0 0 1.5097 -2.9191 2.6717 C 0 0 0 0 0 0 1.4330 -4.0442 1.8310 C 0 0 0 0 0 0 2.4588 -4.4393 1.0584 N 0 0 0 0 0 0 3.5947 -3.7216 1.0612 C 0 0 0 0 0 0 3.7664 -2.5785 1.8635 C 0 0 0 0 0 0 -1.4818 3.7772 5.1556 H 0 0 0 0 0 0 -3.0381 3.8307 4.3376 H 0 0 0 0 0 0 -2.5996 2.3932 5.2513 H 0 0 0 0 0 0 -0.3762 1.7731 5.6877 H 0 0 0 0 0 0 1.4799 -0.0058 1.4377 H 0 0 0 0 0 0 -0.2811 0.0696 -0.0901 H 0 0 0 0 0 0 0.8437 1.4241 -0.2538 H 0 0 0 0 0 0 -0.2104 0.2302 -2.6635 H 0 0 0 0 0 0 -1.4914 1.0921 -4.6070 H 0 0 0 0 0 0 -3.0105 3.0431 -4.3344 H 0 0 0 0 0 0 -3.2457 4.1347 -2.1105 H 0 0 0 0 0 0 -1.9717 3.2828 -0.1631 H 0 0 0 0 0 0 3.4436 -0.8921 6.9386 H 0 0 0 0 0 0 3.8198 0.3352 5.7435 H 0 0 0 0 0 0 1.7092 0.9706 6.8010 H 0 0 0 0 0 0 1.0318 -0.6267 6.5905 H 0 0 0 0 0 0 0.6439 -2.6456 3.2600 H 0 0 0 0 0 0 0.5349 -4.6428 1.7883 H 0 0 0 0 0 0 4.3897 -4.0706 0.4186 H 0 0 0 0 0 0 4.7055 -2.0444 1.8165 H 0 0 0 0 0 0 3.1394 -1.4869 4.9291 N 0 3 0 0 0 0 4.0354 -1.9500 4.8884 H 0 0 0 0 0 0 2.4299 -2.1820 5.1128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 47 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 47 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03891150 > 17_S_47_6_21_18 > -5.91542 > 9.3874e-05 > 1 > 17_S_47_6_21_18 > 17_S_47_6_21_18 > ZINC03891150-2592 $$$$ ZINC03891151 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.7020 9.5038 3.6604 C 0 0 0 0 0 0 -0.7334 9.4583 3.1557 C 0 0 0 0 0 0 -1.7587 9.1240 4.0655 C 0 0 0 0 0 0 -3.0520 9.0515 3.7159 N 0 0 0 0 0 0 -3.3955 9.2823 2.4401 C 0 0 0 0 0 0 -2.4547 9.6308 1.4566 C 0 0 0 0 0 0 -1.0918 9.7031 1.8089 C 0 0 0 0 0 0 -0.0737 10.1221 0.7583 C 0 0 1 0 0 0 0.9363 9.8860 1.0936 H 0 0 0 0 0 0 -0.2382 9.4154 -0.5918 C 0 0 0 0 0 0 -0.4103 8.0147 -0.6286 C 0 0 0 0 0 0 -0.5463 7.3278 -1.8590 C 0 0 0 0 0 0 -0.4940 8.0510 -3.0708 C 0 0 0 0 0 0 -0.3110 9.4548 -3.0369 C 0 0 0 0 0 0 -0.1804 10.1357 -1.8102 C 0 0 0 0 0 0 -0.0046 11.6449 -1.8129 C 0 0 0 0 0 0 0.5691 12.1578 -0.4857 C 0 0 0 0 0 0 -0.6289 7.3248 -4.2347 O 0 0 0 0 0 0 -0.5890 8.0075 -5.4788 C 0 0 0 0 0 0 -0.7292 5.9656 -1.9576 O 0 0 0 0 0 0 -0.8578 5.1915 -0.7715 C 0 0 0 0 0 0 -1.0890 3.7185 -1.0592 C 0 0 0 0 0 0 -0.8653 3.1857 -2.3479 C 0 0 0 0 0 0 -1.0730 1.8144 -2.5947 C 0 0 0 0 0 0 -1.5015 0.9678 -1.5544 C 0 0 0 0 0 0 -1.7213 1.4927 -0.2665 C 0 0 0 0 0 0 -1.5138 2.8641 -0.0194 C 0 0 0 0 0 0 1.1571 10.4793 3.4899 H 0 0 0 0 0 0 0.7447 9.3120 4.7345 H 0 0 0 0 0 0 1.3083 8.7372 3.1756 H 0 0 0 0 0 0 -1.5379 8.9183 5.1028 H 0 0 0 0 0 0 -4.4451 9.2009 2.1979 H 0 0 0 0 0 0 -2.8003 9.7926 0.4444 H 0 0 0 0 0 0 -0.4409 7.4717 0.3042 H 0 0 0 0 0 0 -0.2716 10.0250 -3.9531 H 0 0 0 0 0 0 -0.9746 12.1030 -2.0154 H 0 0 0 0 0 0 0.6504 11.9360 -2.6369 H 0 0 0 0 0 0 0.5285 13.2478 -0.4543 H 0 0 0 0 0 0 1.6202 11.8765 -0.3935 H 0 0 0 0 0 0 -0.7119 7.2860 -6.2868 H 0 0 0 0 0 0 -1.3979 8.7343 -5.5619 H 0 0 0 0 0 0 0.3680 8.5087 -5.6290 H 0 0 0 0 0 0 -1.6963 5.5600 -0.1782 H 0 0 0 0 0 0 0.0488 5.2750 -0.1706 H 0 0 0 0 0 0 -0.5357 3.8253 -3.1545 H 0 0 0 0 0 0 -0.9034 1.4122 -3.5832 H 0 0 0 0 0 0 -1.6610 -0.0841 -1.7448 H 0 0 0 0 0 0 -2.0492 0.8417 0.5313 H 0 0 0 0 0 0 -1.6841 3.2570 0.9722 H 0 0 0 0 0 0 -0.1929 11.5866 0.6426 N 0 3 0 0 0 0 0.0939 11.9877 1.5232 H 0 0 0 0 0 0 -1.1780 11.7714 0.5172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 50 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03891151 > 8_S_50_10_7_9 > -3.53537 > 6.2501e-05 > 1 > 8_S_50_10_7_9 > 8_S_50_10_7_9 > ZINC03891151-2593 $$$$ ZINC03891154 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.7088 11.3065 -3.2213 C 0 0 0 0 0 0 5.9659 10.1268 -3.8507 C 0 0 0 0 0 0 4.9398 9.7187 -2.9541 O 0 0 0 0 0 0 4.5577 8.3942 -2.9583 C 0 0 0 0 0 0 4.4156 7.6123 -4.1386 C 0 0 0 0 0 0 4.0076 6.2616 -4.0135 C 0 0 0 0 0 0 3.7168 5.7076 -2.7552 C 0 0 0 0 0 0 3.8140 6.4906 -1.5872 C 0 0 0 0 0 0 4.2536 7.8335 -1.6961 C 0 0 0 0 0 0 4.3845 8.7022 -0.4519 C 0 0 0 0 0 0 4.4584 7.8707 0.8319 C 0 0 0 0 0 0 3.4801 5.8694 -0.2266 C 0 0 2 0 0 0 4.3121 5.2059 0.0179 H 0 0 0 0 0 0 2.1904 5.0640 -0.2045 C 0 0 0 0 0 0 1.0302 5.5376 -0.8619 C 0 0 0 0 0 0 -0.1701 4.8029 -0.8022 C 0 0 0 0 0 0 -0.2137 3.5933 -0.0812 C 0 0 0 0 0 0 -1.3886 2.8221 0.0044 C 0 0 0 0 0 0 -1.4563 1.6657 0.6887 N 0 0 0 0 0 0 -0.3529 1.2183 1.3133 C 0 0 0 0 0 0 0.8692 1.9117 1.2900 C 0 0 0 0 0 0 0.9348 3.1145 0.5779 C 0 0 0 0 0 0 2.1339 3.8553 0.5246 C 0 0 0 0 0 0 4.6554 8.2041 -5.3610 O 0 0 0 0 0 0 4.4948 7.4370 -6.5464 C 0 0 0 0 0 0 6.0311 12.1397 -3.0338 H 0 0 0 0 0 0 7.1667 11.0232 -2.2739 H 0 0 0 0 0 0 7.4997 11.6634 -3.8816 H 0 0 0 0 0 0 6.6700 9.3168 -4.0504 H 0 0 0 0 0 0 5.5293 10.4395 -4.7999 H 0 0 0 0 0 0 3.8955 5.6247 -4.8781 H 0 0 0 0 0 0 3.4008 4.6742 -2.7023 H 0 0 0 0 0 0 3.5369 9.3892 -0.4243 H 0 0 0 0 0 0 5.2790 9.3243 -0.5266 H 0 0 0 0 0 0 4.3861 8.5207 1.7053 H 0 0 0 0 0 0 5.4197 7.3571 0.8962 H 0 0 0 0 0 0 1.0479 6.4562 -1.4365 H 0 0 0 0 0 0 -1.0544 5.1580 -1.3152 H 0 0 0 0 0 0 -2.2991 3.1388 -0.4833 H 0 0 0 0 0 0 -0.4482 0.2837 1.8475 H 0 0 0 0 0 0 1.7191 1.4974 1.8090 H 0 0 0 0 0 0 3.0018 3.4574 1.0298 H 0 0 0 0 0 0 5.1785 6.5874 -6.5691 H 0 0 0 0 0 0 3.4693 7.0824 -6.6581 H 0 0 0 0 0 0 4.7207 8.0619 -7.4105 H 0 0 0 0 0 0 3.3674 6.8781 0.8429 N 0 3 0 0 0 0 2.4879 7.3523 0.6991 H 0 0 0 0 0 0 3.3282 6.3918 1.7263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03891154 > 12_S_46_8_14_13 > -28.4464 > 8.07041e-05 > 1 > 12_S_46_8_14_13 > 12_S_46_8_14_13 > ZINC03891154-2594 $$$$ ZINC03891155 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.6008 7.6120 -3.3761 C 0 0 0 0 0 0 4.4118 6.8504 -3.9645 C 0 0 0 0 0 0 3.4062 6.7553 -2.9630 O 0 0 0 0 0 0 2.5459 5.6782 -2.9950 C 0 0 0 0 0 0 2.0171 5.1148 -4.1903 C 0 0 0 0 0 0 1.1467 4.0018 -4.0894 C 0 0 0 0 0 0 0.7972 3.4678 -2.8375 C 0 0 0 0 0 0 1.3046 4.0324 -1.6501 C 0 0 0 0 0 0 2.1644 5.1556 -1.7373 C 0 0 0 0 0 0 2.7137 5.8007 -0.4717 C 0 0 0 0 0 0 1.8868 5.4421 0.7661 C 0 0 0 0 0 0 0.8854 3.4519 -0.2951 C 0 0 1 0 0 0 -0.1519 3.7568 -0.1421 H 0 0 0 0 0 0 0.9660 1.9358 -0.2111 C 0 0 0 0 0 0 2.0661 1.2379 -0.7639 C 0 0 0 0 0 0 2.1503 -0.1632 -0.6460 C 0 0 0 0 0 0 1.1352 -0.8699 0.0284 C 0 0 0 0 0 0 1.1731 -2.2703 0.1688 C 0 0 0 0 0 0 0.2180 -2.9675 0.8105 N 0 0 0 0 0 0 -0.8258 -2.3020 1.3354 C 0 0 0 0 0 0 -0.9589 -0.9056 1.2507 C 0 0 0 0 0 0 0.0373 -0.1845 0.5833 C 0 0 0 0 0 0 -0.0416 1.2194 0.4723 C 0 0 0 0 0 0 2.3495 5.6874 -5.4002 O 0 0 0 0 0 0 1.7943 5.1559 -6.5954 C 0 0 0 0 0 0 6.0151 7.0900 -2.5139 H 0 0 0 0 0 0 6.3952 7.7211 -4.1148 H 0 0 0 0 0 0 5.3048 8.6114 -3.0564 H 0 0 0 0 0 0 4.7393 5.8642 -4.2986 H 0 0 0 0 0 0 4.0278 7.3931 -4.8290 H 0 0 0 0 0 0 0.7214 3.5380 -4.9667 H 0 0 0 0 0 0 0.1268 2.6192 -2.8026 H 0 0 0 0 0 0 3.7532 5.4907 -0.3520 H 0 0 0 0 0 0 2.7301 6.8866 -0.5864 H 0 0 0 0 0 0 2.3916 5.7894 1.6689 H 0 0 0 0 0 0 0.9167 5.9420 0.7315 H 0 0 0 0 0 0 2.8477 1.7612 -1.3018 H 0 0 0 0 0 0 2.9847 -0.6991 -1.0794 H 0 0 0 0 0 0 1.9895 -2.8487 -0.2389 H 0 0 0 0 0 0 -1.5732 -2.8992 1.8382 H 0 0 0 0 0 0 -1.8226 -0.4319 1.6901 H 0 0 0 0 0 0 -0.9013 1.7167 0.8971 H 0 0 0 0 0 0 2.1555 5.7342 -7.4459 H 0 0 0 0 0 0 2.0977 4.1199 -6.7516 H 0 0 0 0 0 0 0.7053 5.2204 -6.5946 H 0 0 0 0 0 0 1.6876 3.9816 0.8229 N 0 3 0 0 0 0 1.2368 3.7112 1.6843 H 0 0 0 0 0 0 2.5858 3.5237 0.7743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03891155 > 12_R_46_8_14_13 > -28.3728 > 5.02369e-05 > 1 > 12_R_46_8_14_13 > 12_R_46_8_14_13 > ZINC03891155-2595 $$$$ ZINC03891156 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.5536 5.3802 -4.5797 C 0 0 0 0 0 0 -1.5309 5.9925 -3.2991 O 0 0 0 0 0 0 -1.3066 5.2074 -2.1885 C 0 0 0 0 0 0 -1.0741 3.8119 -2.2463 C 0 0 0 0 0 0 -0.8510 3.0683 -1.0702 C 0 0 0 0 0 0 -0.8656 3.7150 0.1897 C 0 0 0 0 0 0 -1.0852 5.1086 0.2432 C 0 0 0 0 0 0 -1.3139 5.8586 -0.9356 C 0 0 0 0 0 0 -1.5460 7.2169 -0.9446 O 0 0 0 0 0 0 -1.6582 7.9129 0.2904 C 0 0 0 0 0 0 -1.9602 9.3890 0.1008 C 0 0 0 0 0 0 -1.7785 10.0118 -1.1536 C 0 0 0 0 0 0 -2.0502 11.3852 -1.3100 C 0 0 0 0 0 0 -2.5011 12.1440 -0.2130 C 0 0 0 0 0 0 -2.6791 11.5293 1.0412 C 0 0 0 0 0 0 -2.4074 10.1558 1.1978 C 0 0 0 0 0 0 -0.6054 2.9394 1.4852 C 0 0 1 0 0 0 0.4188 3.1846 1.7743 H 0 0 0 0 0 0 0.0583 1.0121 0.0858 C 0 0 0 0 0 0 -0.6150 1.5714 -1.1733 C 0 0 0 0 0 0 -1.5254 3.3411 2.6314 C 0 0 0 0 0 0 -1.0077 3.6229 3.9141 C 0 0 0 0 0 0 -1.8951 3.9840 4.9405 C 0 0 0 0 0 0 -3.2691 4.0626 4.6554 C 0 0 0 0 0 0 -3.7673 3.8006 3.4320 N 0 0 0 0 0 0 -2.9194 3.4730 2.4448 C 0 0 0 0 0 0 -0.5941 4.9204 -4.8196 H 0 0 0 0 0 0 -2.3442 4.6321 -4.6510 H 0 0 0 0 0 0 -1.7516 6.1399 -5.3360 H 0 0 0 0 0 0 -1.0654 3.2963 -3.1950 H 0 0 0 0 0 0 -1.0765 5.5990 1.2049 H 0 0 0 0 0 0 -2.4557 7.4733 0.8918 H 0 0 0 0 0 0 -0.7252 7.8343 0.8500 H 0 0 0 0 0 0 -1.4325 9.4396 -2.0029 H 0 0 0 0 0 0 -1.9130 11.8562 -2.2728 H 0 0 0 0 0 0 -2.7100 13.1975 -0.3342 H 0 0 0 0 0 0 -3.0245 12.1131 1.8825 H 0 0 0 0 0 0 -2.5462 9.6935 2.1640 H 0 0 0 0 0 0 0.0746 -0.0784 0.0507 H 0 0 0 0 0 0 1.0973 1.3437 0.1395 H 0 0 0 0 0 0 0.0017 1.3575 -2.0490 H 0 0 0 0 0 0 -1.5755 1.0827 -1.3472 H 0 0 0 0 0 0 0.0520 3.5631 4.1178 H 0 0 0 0 0 0 -1.5379 4.2076 5.9367 H 0 0 0 0 0 0 -3.9794 4.3360 5.4220 H 0 0 0 0 0 0 -3.3689 3.2801 1.4816 H 0 0 0 0 0 0 -0.6692 1.4723 1.2868 N 0 3 0 0 0 0 -1.6394 1.2133 1.1817 H 0 0 0 0 0 0 -0.2982 1.0147 2.1070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 47 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 47 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03891156 > 17_S_47_21_6_18 > 11.3773 > 6.47371e-05 > 1 > 17_S_47_21_6_18 > 17_S_47_21_6_18 > ZINC03891156-2596 $$$$ ZINC03891157 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.3330 7.3381 -5.0961 C 0 0 0 0 0 0 0.2516 6.8307 -3.7727 O 0 0 0 0 0 0 0.1333 7.7181 -2.7245 C 0 0 0 0 0 0 0.1078 9.1247 -2.8844 C 0 0 0 0 0 0 -0.0149 9.9757 -1.7679 C 0 0 0 0 0 0 -0.1225 9.4259 -0.4672 C 0 0 0 0 0 0 -0.0841 8.0234 -0.3097 C 0 0 0 0 0 0 0.0348 7.1649 -1.4291 C 0 0 0 0 0 0 0.0652 5.7902 -1.3385 O 0 0 0 0 0 0 -0.1234 5.1708 -0.0724 C 0 0 0 0 0 0 -0.1080 3.6548 -0.1583 C 0 0 0 0 0 0 0.3972 2.9977 -1.3017 C 0 0 0 0 0 0 0.4170 1.5904 -1.3606 C 0 0 0 0 0 0 -0.0641 0.8325 -0.2758 C 0 0 0 0 0 0 -0.5642 1.4824 0.8688 C 0 0 0 0 0 0 -0.5842 2.8899 0.9278 C 0 0 0 0 0 0 -0.2357 10.3236 0.7693 C 0 0 2 0 0 0 0.7521 10.3086 1.2351 H 0 0 0 0 0 0 0.2849 12.2457 -0.6963 C 0 0 0 0 0 0 -0.0483 11.4791 -1.9819 C 0 0 0 0 0 0 -1.2458 9.8242 1.7949 C 0 0 0 0 0 0 -0.9102 9.7391 3.1634 C 0 0 0 0 0 0 -1.8760 9.2778 4.0722 C 0 0 0 0 0 0 -3.1424 8.9064 3.5889 C 0 0 0 0 0 0 -3.4654 8.9801 2.2835 N 0 0 0 0 0 0 -2.5383 9.4034 1.4106 C 0 0 0 0 0 0 0.4117 6.5048 -5.7945 H 0 0 0 0 0 0 -0.5594 7.9061 -5.3619 H 0 0 0 0 0 0 1.2164 7.9635 -5.2304 H 0 0 0 0 0 0 0.1813 9.5663 -3.8671 H 0 0 0 0 0 0 -0.1476 7.6108 0.6859 H 0 0 0 0 0 0 -1.0793 5.4814 0.3527 H 0 0 0 0 0 0 0.6696 5.4724 0.6132 H 0 0 0 0 0 0 0.7696 3.5689 -2.1405 H 0 0 0 0 0 0 0.8014 1.0924 -2.2392 H 0 0 0 0 0 0 -0.0491 -0.2472 -0.3223 H 0 0 0 0 0 0 -0.9325 0.8995 1.7008 H 0 0 0 0 0 0 -0.9690 3.3793 1.8104 H 0 0 0 0 0 0 1.3430 12.1333 -0.4510 H 0 0 0 0 0 0 0.1031 13.3124 -0.8367 H 0 0 0 0 0 0 0.6573 11.7524 -2.7694 H 0 0 0 0 0 0 -1.0394 11.7525 -2.3489 H 0 0 0 0 0 0 0.0694 10.0236 3.5204 H 0 0 0 0 0 0 -1.6579 9.1981 5.1287 H 0 0 0 0 0 0 -3.9090 8.5488 4.2606 H 0 0 0 0 0 0 -2.8455 9.4368 0.3754 H 0 0 0 0 0 0 -0.5374 11.7313 0.4186 N 0 3 0 0 0 0 -0.4032 12.3084 1.2363 H 0 0 0 0 0 0 -1.5066 11.7831 0.1406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 47 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 47 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03891157 > 17_R_47_21_6_18 > 11.3773 > 9.19235e-05 > 1 > 17_R_47_21_6_18 > 17_R_47_21_6_18 > ZINC03891157-2597 $$$$ ZINC03891158 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.5419 -1.8139 0.2772 C 0 0 0 0 0 0 -5.4432 -0.7658 1.3866 C 0 0 0 0 0 0 -4.0775 -0.4102 1.5406 O 0 0 0 0 0 0 -3.7337 0.5396 2.4790 C 0 0 0 0 0 0 -4.6665 1.1745 3.3339 C 0 0 0 0 0 0 -4.2449 2.1365 4.2733 C 0 0 0 0 0 0 -2.8757 2.4862 4.3677 C 0 0 0 0 0 0 -1.9481 1.8456 3.5173 C 0 0 0 0 0 0 -2.3662 0.8793 2.5707 C 0 0 0 0 0 0 -1.5045 0.2271 1.7145 O 0 0 0 0 0 0 -0.1432 0.6260 1.6647 C 0 0 0 0 0 0 0.5526 -0.1858 0.5714 C 0 0 0 0 0 0 -2.3775 3.5183 5.3888 C 0 0 1 0 0 0 -1.7375 2.9967 6.1025 H 0 0 0 0 0 0 -4.6318 3.3242 6.4570 C 0 0 0 0 0 0 -5.2726 2.8007 5.1687 C 0 0 0 0 0 0 -1.5953 4.6526 4.7388 C 0 0 0 0 0 0 -0.1950 4.6150 4.6241 C 0 0 0 0 0 0 0.4576 5.7051 4.0206 C 0 0 0 0 0 0 -0.3165 6.7908 3.5697 C 0 0 0 0 0 0 0.3042 7.8976 2.9551 C 0 0 0 0 0 0 -0.4770 8.9801 2.5096 C 0 0 0 0 0 0 -1.8734 8.9557 2.6785 C 0 0 0 0 0 0 -2.4874 7.8476 3.2954 C 0 0 0 0 0 0 -1.7239 6.7550 3.7443 C 0 0 0 0 0 0 -2.3429 5.7088 4.3435 N 0 0 0 0 0 0 -5.1605 -1.4211 -0.6656 H 0 0 0 0 0 0 -4.9612 -2.7023 0.5268 H 0 0 0 0 0 0 -6.5753 -2.1222 0.1186 H 0 0 0 0 0 0 -5.8372 -1.1790 2.3162 H 0 0 0 0 0 0 -6.0377 0.1086 1.1177 H 0 0 0 0 0 0 -5.7169 0.9314 3.2776 H 0 0 0 0 0 0 -0.9039 2.1044 3.5962 H 0 0 0 0 0 0 0.3433 0.4401 2.6232 H 0 0 0 0 0 0 -0.0638 1.6902 1.4372 H 0 0 0 0 0 0 0.4936 -1.2541 0.7809 H 0 0 0 0 0 0 1.6060 0.0828 0.4913 H 0 0 0 0 0 0 0.0874 -0.0115 -0.3992 H 0 0 0 0 0 0 -4.3090 2.4918 7.0854 H 0 0 0 0 0 0 -5.3606 3.8959 7.0336 H 0 0 0 0 0 0 -6.0655 2.0901 5.4111 H 0 0 0 0 0 0 -5.7437 3.6132 4.6121 H 0 0 0 0 0 0 0.3861 3.7682 4.9669 H 0 0 0 0 0 0 1.5324 5.7079 3.9007 H 0 0 0 0 0 0 1.3762 7.9254 2.8190 H 0 0 0 0 0 0 -0.0049 9.8309 2.0341 H 0 0 0 0 0 0 -2.4716 9.7874 2.3315 H 0 0 0 0 0 0 -3.5593 7.8394 3.4122 H 0 0 0 0 0 0 -3.4697 4.1734 6.1349 N 0 3 0 0 0 0 -3.7128 4.9147 5.4802 H 0 0 0 0 0 0 -3.0773 4.6179 6.9491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 49 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 49 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03891158 > 13_S_49_17_7_14 > -12.7669 > 5.9437e-05 > 1 > 13_S_49_17_7_14 > 13_S_49_17_7_14 > ZINC03891158-2598 $$$$ ZINC03891159 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.9649 -0.7714 -0.1976 C 0 0 0 0 0 0 2.5144 -0.3126 -0.0413 C 0 0 0 0 0 0 2.4662 1.0890 -0.2615 O 0 0 0 0 0 0 1.2567 1.7427 -0.1584 C 0 0 0 0 0 0 0.0330 1.0923 0.1303 C 0 0 0 0 0 0 -1.1685 1.8230 0.2191 C 0 0 0 0 0 0 -1.1636 3.2262 0.0267 C 0 0 0 0 0 0 0.0584 3.8698 -0.2674 C 0 0 0 0 0 0 1.2689 3.1408 -0.3565 C 0 0 0 0 0 0 2.4889 3.7187 -0.6366 O 0 0 0 0 0 0 2.5858 5.1330 -0.7077 C 0 0 0 0 0 0 4.0537 5.5007 -0.9282 C 0 0 0 0 0 0 -2.4547 4.0530 0.1008 C 0 0 2 0 0 0 -2.6457 4.4598 -0.8937 H 0 0 0 0 0 0 -3.6763 1.8706 0.0250 C 0 0 0 0 0 0 -2.4597 1.0940 0.5361 C 0 0 0 0 0 0 -2.3614 5.1929 1.1072 C 0 0 0 0 0 0 -1.9734 6.4883 0.7241 C 0 0 0 0 0 0 -1.9206 7.4911 1.7090 C 0 0 0 0 0 0 -2.2703 7.1586 3.0312 C 0 0 0 0 0 0 -2.2234 8.1376 4.0449 C 0 0 0 0 0 0 -2.5771 7.7972 5.3637 C 0 0 0 0 0 0 -2.9766 6.4830 5.6674 C 0 0 0 0 0 0 -3.0235 5.5098 4.6496 C 0 0 0 0 0 0 -2.6706 5.8299 3.3262 C 0 0 0 0 0 0 -2.7363 4.8742 2.3676 N 0 0 0 0 0 0 4.3395 -0.5477 -1.1968 H 0 0 0 0 0 0 4.6127 -0.2685 0.5209 H 0 0 0 0 0 0 4.0568 -1.8457 -0.0375 H 0 0 0 0 0 0 2.1604 -0.5541 0.9621 H 0 0 0 0 0 0 1.8858 -0.8345 -0.7643 H 0 0 0 0 0 0 0.0026 0.0246 0.2883 H 0 0 0 0 0 0 0.0607 4.9370 -0.4242 H 0 0 0 0 0 0 1.9855 5.5146 -1.5348 H 0 0 0 0 0 0 2.2292 5.5886 0.2175 H 0 0 0 0 0 0 4.6742 5.1349 -0.1096 H 0 0 0 0 0 0 4.4313 5.0628 -1.8525 H 0 0 0 0 0 0 4.1841 6.5811 -0.9908 H 0 0 0 0 0 0 -4.5966 1.3901 0.3603 H 0 0 0 0 0 0 -3.6950 1.8709 -1.0665 H 0 0 0 0 0 0 -2.5189 0.9477 1.6163 H 0 0 0 0 0 0 -2.4409 0.0981 0.0887 H 0 0 0 0 0 0 -1.6978 6.7266 -0.2955 H 0 0 0 0 0 0 -1.6131 8.4969 1.4572 H 0 0 0 0 0 0 -1.9161 9.1498 3.8222 H 0 0 0 0 0 0 -2.5395 8.5451 6.1462 H 0 0 0 0 0 0 -3.2441 6.2234 6.6829 H 0 0 0 0 0 0 -3.3249 4.5048 4.8981 H 0 0 0 0 0 0 -3.6301 3.2615 0.5138 N 0 3 0 0 0 0 -4.4613 3.7812 0.2824 H 0 0 0 0 0 0 -3.5261 3.3034 1.5260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 49 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 49 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03891159 > 13_R_49_17_7_14 > -12.7669 > 5.80051e-05 > 1 > 13_R_49_17_7_14 > 13_R_49_17_7_14 > ZINC03891159-2599 $$$$ ZINC03891160 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.0009 -0.0378 0.0638 C 0 0 0 0 0 0 -3.7872 -0.9679 0.0398 C 0 0 0 0 0 0 -2.6149 -0.1674 0.0326 O 0 0 0 0 0 0 -1.3816 -0.7828 0.0029 C 0 0 0 0 0 0 -1.2039 -2.1877 -0.0065 C 0 0 0 0 0 0 0.0873 -2.7513 -0.0341 C 0 0 0 0 0 0 1.2262 -1.9096 -0.0433 C 0 0 0 0 0 0 1.0461 -0.5097 -0.0489 C 0 0 0 0 0 0 -0.2491 0.0610 -0.0183 C 0 0 0 0 0 0 -0.4847 1.4193 -0.0092 O 0 0 0 0 0 0 0.6173 2.3138 0.0248 C 0 0 0 0 0 0 0.0723 3.7419 0.0707 C 0 0 0 0 0 0 2.6437 -2.4900 -0.0911 C 0 0 1 0 0 0 3.0037 -2.3278 -1.1092 H 0 0 0 0 0 0 1.6228 -4.6970 -0.5339 C 0 0 0 0 0 0 0.2390 -4.2628 -0.0341 C 0 0 0 0 0 0 3.6196 -1.8437 0.8797 C 0 0 0 0 0 0 3.2210 -1.5166 2.1977 C 0 0 0 0 0 0 4.1434 -0.9504 3.0990 C 0 0 0 0 0 0 5.4690 -0.7132 2.6852 C 0 0 0 0 0 0 6.4258 -0.1457 3.5483 C 0 0 0 0 0 0 7.6980 0.0878 3.1777 N 0 0 0 0 0 0 8.0745 -0.2247 1.9254 C 0 0 0 0 0 0 7.1978 -0.7946 0.9865 C 0 0 0 0 0 0 5.8761 -1.0370 1.3767 C 0 0 0 0 0 0 4.9537 -1.6117 0.4775 C 0 0 0 0 0 0 -5.9314 -0.6055 0.0701 H 0 0 0 0 0 0 -4.9890 0.5967 0.9504 H 0 0 0 0 0 0 -5.0110 0.6131 -0.8109 H 0 0 0 0 0 0 -3.8258 -1.5969 -0.8509 H 0 0 0 0 0 0 -3.8035 -1.6132 0.9194 H 0 0 0 0 0 0 -2.0574 -2.8490 0.0090 H 0 0 0 0 0 0 1.9200 0.1243 -0.0727 H 0 0 0 0 0 0 1.2334 2.1289 0.9061 H 0 0 0 0 0 0 1.2382 2.1881 -0.8634 H 0 0 0 0 0 0 -0.5469 3.8951 0.9550 H 0 0 0 0 0 0 0.8820 4.4713 0.0979 H 0 0 0 0 0 0 -0.5410 3.9541 -0.8054 H 0 0 0 0 0 0 1.7605 -5.7682 -0.3781 H 0 0 0 0 0 0 1.7115 -4.5179 -1.6074 H 0 0 0 0 0 0 0.0631 -4.6267 0.9799 H 0 0 0 0 0 0 -0.5372 -4.7086 -0.6598 H 0 0 0 0 0 0 2.2014 -1.6726 2.5300 H 0 0 0 0 0 0 3.8356 -0.6870 4.1026 H 0 0 0 0 0 0 6.1696 0.1253 4.5623 H 0 0 0 0 0 0 9.1030 -0.0166 1.6665 H 0 0 0 0 0 0 7.5613 -1.0188 -0.0039 H 0 0 0 0 0 0 5.2913 -1.8369 -0.5236 H 0 0 0 0 0 0 2.6713 -3.9399 0.1791 N 0 3 0 0 0 0 2.5411 -4.0474 1.1744 H 0 0 0 0 0 0 3.5906 -4.2812 -0.0602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 49 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 49 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03891160 > 13_R_49_7_17_14 > -26.0807 > 9.34417e-05 > 1 > 13_R_49_7_17_14 > 13_R_49_7_17_14 > ZINC03891160-2600 $$$$ ZINC03891161 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.1968 9.5887 -7.0586 C 0 0 0 0 0 0 4.9907 9.3559 -5.5612 C 0 0 0 0 0 0 4.5559 8.0173 -5.3762 O 0 0 0 0 0 0 4.3086 7.5621 -4.0985 C 0 0 0 0 0 0 4.4488 8.3615 -2.9381 C 0 0 0 0 0 0 4.1760 7.8329 -1.6607 C 0 0 0 0 0 0 3.7470 6.4898 -1.5280 C 0 0 0 0 0 0 3.6224 5.6907 -2.6849 C 0 0 0 0 0 0 3.8925 6.2184 -3.9705 C 0 0 0 0 0 0 3.7753 5.4895 -5.1348 O 0 0 0 0 0 0 3.3089 4.1501 -5.0702 C 0 0 0 0 0 0 3.2367 3.6000 -6.4952 C 0 0 0 0 0 0 3.4592 5.8789 -0.1524 C 0 0 2 0 0 0 4.3002 5.2183 0.0681 H 0 0 0 0 0 0 4.4603 7.9039 0.8508 C 0 0 0 0 0 0 4.3287 8.7233 -0.4393 C 0 0 0 0 0 0 2.1729 5.0709 -0.0812 C 0 0 0 0 0 0 0.9949 5.5261 -0.7201 C 0 0 0 0 0 0 -0.1996 4.7868 -0.6181 C 0 0 0 0 0 0 -0.2200 3.5914 0.1271 C 0 0 0 0 0 0 -1.3884 2.8162 0.2549 C 0 0 0 0 0 0 -1.4339 1.6731 0.9630 N 0 0 0 0 0 0 -0.3138 1.2432 1.5698 C 0 0 0 0 0 0 0.9037 1.9421 1.5046 C 0 0 0 0 0 0 0.9461 3.1311 0.7683 C 0 0 0 0 0 0 2.1397 3.8765 0.6723 C 0 0 0 0 0 0 5.9451 8.9050 -7.4604 H 0 0 0 0 0 0 4.2698 9.4285 -7.6098 H 0 0 0 0 0 0 5.5326 10.6068 -7.2558 H 0 0 0 0 0 0 4.2447 10.0556 -5.1816 H 0 0 0 0 0 0 5.9286 9.5297 -5.0315 H 0 0 0 0 0 0 4.7661 9.3907 -3.0157 H 0 0 0 0 0 0 3.3107 4.6630 -2.5727 H 0 0 0 0 0 0 3.9888 3.5377 -4.4761 H 0 0 0 0 0 0 2.3192 4.1110 -4.6125 H 0 0 0 0 0 0 2.5566 4.1920 -7.1082 H 0 0 0 0 0 0 4.2172 3.6208 -6.9719 H 0 0 0 0 0 0 2.8827 2.5690 -6.5015 H 0 0 0 0 0 0 5.4299 7.4027 0.8843 H 0 0 0 0 0 0 4.4121 8.5608 1.7208 H 0 0 0 0 0 0 5.2040 9.3649 -0.5612 H 0 0 0 0 0 0 3.4648 9.3885 -0.3877 H 0 0 0 0 0 0 0.9939 6.4323 -1.3143 H 0 0 0 0 0 0 -1.0973 5.1270 -1.1180 H 0 0 0 0 0 0 -2.3117 3.1187 -0.2176 H 0 0 0 0 0 0 -0.3917 0.3185 2.1239 H 0 0 0 0 0 0 1.7676 1.5416 2.0112 H 0 0 0 0 0 0 3.0214 3.4914 1.1635 H 0 0 0 0 0 0 3.3832 6.8955 0.9139 N 0 3 0 0 0 0 3.3896 6.4138 1.8008 H 0 0 0 0 0 0 2.4906 7.3547 0.8076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 49 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 49 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03891161 > 13_S_49_7_17_14 > -26.0807 > 7.47261e-05 > 1 > 13_S_49_7_17_14 > 13_S_49_7_17_14 > ZINC03891161-2601 $$$$ ZINC03891415 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.3003 -2.4162 -5.1381 C 0 0 0 0 0 0 -1.2460 -2.4315 -4.0916 C 0 0 0 0 0 0 -1.2869 -1.3757 -3.1586 C 0 0 0 0 0 0 -0.3733 -0.3112 -3.2902 C 0 0 0 0 0 0 0.5862 -0.2785 -4.3413 C 0 0 0 0 0 0 0.6107 -1.3458 -5.2616 C 0 0 0 0 0 0 1.3696 0.8540 -4.2584 N 0 0 0 0 0 0 0.8855 1.4900 -3.1907 C 0 0 0 0 0 0 -0.1395 0.8531 -2.5620 N 0 0 0 0 0 0 -0.8568 1.2895 -1.3748 C 0 0 0 0 0 0 -0.0220 1.0319 -0.1043 C 0 0 0 0 0 0 -0.1758 3.1963 1.0895 C 0 0 0 0 0 0 -0.8373 3.9383 2.2636 C 0 0 0 0 0 0 -0.4891 3.2747 3.6028 C 0 0 0 0 0 0 -0.8435 1.7819 3.5633 C 0 0 0 0 0 0 -0.1839 1.0852 2.3596 C 0 0 0 0 0 0 1.2694 2.6592 -2.6141 N 0 0 0 0 0 0 2.1407 3.3943 -3.1820 C 0 0 0 0 0 0 2.6288 4.6564 -2.6492 C 0 0 0 0 0 0 3.5637 5.4932 -3.2038 C 0 0 0 0 0 0 3.8112 6.6556 -2.4146 C 0 0 0 0 0 0 3.0617 6.6905 -1.2675 C 0 0 0 0 0 0 2.0318 5.2907 -1.1323 S 0 0 0 0 0 0 -0.2746 -3.2284 -5.8532 H 0 0 0 0 0 0 -1.9420 -3.2575 -4.0139 H 0 0 0 0 0 0 -2.0188 -1.3930 -2.3677 H 0 0 0 0 0 0 1.3338 -1.3324 -6.0635 H 0 0 0 0 0 0 -1.8121 0.7659 -1.3233 H 0 0 0 0 0 0 -1.1011 2.3437 -1.5077 H 0 0 0 0 0 0 -0.0183 -0.0447 0.0766 H 0 0 0 0 0 0 1.0238 1.3090 -0.2516 H 0 0 0 0 0 0 0.9100 3.2933 1.1564 H 0 0 0 0 0 0 -0.4679 3.6797 0.1567 H 0 0 0 0 0 0 -1.9206 3.9618 2.1319 H 0 0 0 0 0 0 -0.5130 4.9808 2.2737 H 0 0 0 0 0 0 -1.0209 3.7680 4.4187 H 0 0 0 0 0 0 0.5748 3.3990 3.8140 H 0 0 0 0 0 0 -1.9275 1.6608 3.5206 H 0 0 0 0 0 0 -0.5243 1.3032 4.4911 H 0 0 0 0 0 0 -0.4965 0.0394 2.3399 H 0 0 0 0 0 0 0.9019 1.0850 2.4769 H 0 0 0 0 0 0 2.5843 3.1017 -4.1390 H 0 0 0 0 0 0 4.0747 5.3164 -4.1402 H 0 0 0 0 0 0 4.5205 7.4152 -2.7147 H 0 0 0 0 0 0 3.0537 7.4554 -0.5021 H 0 0 0 0 0 0 -0.5515 1.7535 1.0811 N 0 3 0 0 0 0 -1.5591 1.7088 1.0208 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03891415 > 40.287 > 5.91707e-05 > 1 > ZINC03891415-2602 $$$$ ZINC03891415 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.3741 -2.3550 -5.2417 C 0 0 0 0 0 0 -1.2852 -2.3818 -4.1655 C 0 0 0 0 0 0 -1.2808 -1.3826 -3.1669 C 0 0 0 0 0 0 -0.3351 -0.3641 -3.2938 C 0 0 0 0 0 0 0.5773 -0.3374 -4.3810 C 0 0 0 0 0 0 0.5816 -1.3231 -5.3674 C 0 0 0 0 0 0 0.9729 1.4649 -3.0996 C 0 0 0 0 0 0 -0.0374 0.7669 -2.5149 N 0 0 0 0 0 0 -0.8086 1.0972 -1.3002 C 0 0 0 0 0 0 0.0392 0.9724 -0.0102 C 0 0 0 0 0 0 -0.2633 3.1781 1.0884 C 0 0 0 0 0 0 -0.9894 3.9266 2.2194 C 0 0 0 0 0 0 -0.6140 3.3512 3.5915 C 0 0 0 0 0 0 -0.8629 1.8372 3.6188 C 0 0 0 0 0 0 -0.1431 1.1334 2.4544 C 0 0 0 0 0 0 1.4852 2.6344 -2.5355 N 0 0 0 0 0 0 2.1541 3.4760 -3.2163 C 0 0 0 0 0 0 2.7136 4.7049 -2.6782 C 0 0 0 0 0 0 3.4348 5.6654 -3.3423 C 0 0 0 0 0 0 3.8305 6.7471 -2.5005 C 0 0 0 0 0 0 3.4060 6.5983 -1.2060 C 0 0 0 0 0 0 2.5069 5.1217 -0.9910 S 0 0 0 0 0 0 -0.4149 -3.1439 -5.9872 H 0 0 0 0 0 0 -2.0065 -3.1901 -4.1094 H 0 0 0 0 0 0 -1.9976 -1.4317 -2.3605 H 0 0 0 0 0 0 1.2698 -1.3189 -6.2035 H 0 0 0 0 0 0 -1.7057 0.4818 -1.2412 H 0 0 0 0 0 0 -1.1590 2.1199 -1.4450 H 0 0 0 0 0 0 0.1264 -0.0888 0.2304 H 0 0 0 0 0 0 1.0611 1.3220 -0.1678 H 0 0 0 0 0 0 0.8123 3.3506 1.1660 H 0 0 0 0 0 0 -0.5716 3.5997 0.1312 H 0 0 0 0 0 0 -2.0703 3.8709 2.0778 H 0 0 0 0 0 0 -0.7369 4.9884 2.1856 H 0 0 0 0 0 0 -1.1901 3.8429 4.3781 H 0 0 0 0 0 0 0.4353 3.5603 3.8091 H 0 0 0 0 0 0 -1.9354 1.6388 3.5757 H 0 0 0 0 0 0 -0.5210 1.4265 4.5712 H 0 0 0 0 0 0 -0.3817 0.0686 2.4848 H 0 0 0 0 0 0 0.9386 1.2156 2.5815 H 0 0 0 0 0 0 2.3407 3.3109 -4.2813 H 0 0 0 0 0 0 3.6949 5.6403 -4.3915 H 0 0 0 0 0 0 4.4058 7.5865 -2.8690 H 0 0 0 0 0 0 3.5717 7.2699 -0.3723 H 0 0 0 0 0 0 -0.5440 1.7138 1.1420 N 0 3 0 0 0 0 -1.5477 1.6062 1.0926 H 0 0 0 0 0 0 1.3743 0.8016 -4.2198 N 0 3 0 0 0 0 2.1317 1.0950 -4.8230 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 47 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 M CHG 2 45 1 47 1 M END > ZINC03891415 > 124.508 > 7.75953e-05 > 1 > ZINC03891415-2603 $$$$ ZINC03891445 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.1718 -8.6119 0.3723 C 0 0 0 0 0 0 0.3655 -7.1641 -0.0298 C 0 0 0 0 0 0 -0.7460 -6.3736 -0.3857 C 0 0 0 0 0 0 -0.5660 -5.0290 -0.7627 C 0 0 0 0 0 0 0.7256 -4.4612 -0.7724 C 0 0 0 0 0 0 1.8391 -5.2592 -0.4343 C 0 0 0 0 0 0 1.6588 -6.6038 -0.0574 C 0 0 0 0 0 0 0.9025 -3.1318 -1.1406 N 0 0 0 0 0 0 0.8750 -2.1990 -0.2724 C 0 0 0 0 0 0 0.6814 -2.2086 1.1952 C 0 0 0 0 0 0 0.4487 -3.2562 2.1115 C 0 0 0 0 0 0 0.2937 -2.9397 3.4786 C 0 0 0 0 0 0 0.3676 -1.5991 3.9212 C 0 0 0 0 0 0 0.6007 -0.5528 3.0038 C 0 0 0 0 0 0 0.7579 -0.8904 1.6439 C 0 0 0 0 0 0 0.9962 -0.0379 0.5514 N 0 0 0 0 0 0 1.0602 -0.7354 -0.5982 C 0 0 0 0 0 0 1.2578 -0.2364 -1.7106 O 0 0 0 0 0 0 1.0806 1.4235 0.6305 C 0 0 0 0 0 0 3.3398 2.0099 -0.2240 C 0 0 0 0 0 0 4.1002 2.5962 -1.4241 C 0 0 0 0 0 0 3.6942 4.0549 -1.6744 C 0 0 0 0 0 0 2.1685 4.1712 -1.8374 C 0 0 1 0 0 0 1.8820 3.6169 -2.7340 H 0 0 0 0 0 0 1.4459 3.5435 -0.6266 C 0 0 0 0 0 0 1.7429 5.6304 -2.0539 C 0 0 0 0 0 0 -0.6923 -9.0447 -0.1329 H 0 0 0 0 0 0 1.0453 -9.2100 0.1106 H 0 0 0 0 0 0 0.0137 -8.6874 1.4483 H 0 0 0 0 0 0 -1.7402 -6.7972 -0.3785 H 0 0 0 0 0 0 -1.4247 -4.4369 -1.0439 H 0 0 0 0 0 0 2.8362 -4.8451 -0.4624 H 0 0 0 0 0 0 2.5181 -7.2051 0.2027 H 0 0 0 0 0 0 0.3839 -4.2871 1.7950 H 0 0 0 0 0 0 0.1132 -3.7322 4.1923 H 0 0 0 0 0 0 0.2418 -1.3792 4.9727 H 0 0 0 0 0 0 0.6490 0.4648 3.3625 H 0 0 0 0 0 0 0.0472 1.7726 0.5907 H 0 0 0 0 0 0 1.4564 1.7217 1.6100 H 0 0 0 0 0 0 3.6401 2.5194 0.6937 H 0 0 0 0 0 0 3.6149 0.9603 -0.1050 H 0 0 0 0 0 0 3.9061 1.9995 -2.3178 H 0 0 0 0 0 0 5.1764 2.5364 -1.2505 H 0 0 0 0 0 0 4.1993 4.4298 -2.5669 H 0 0 0 0 0 0 4.0348 4.6811 -0.8475 H 0 0 0 0 0 0 0.3683 3.5819 -0.7979 H 0 0 0 0 0 0 1.6428 4.1254 0.2761 H 0 0 0 0 0 0 2.0006 6.2594 -1.2005 H 0 0 0 0 0 0 2.2314 6.0563 -2.9319 H 0 0 0 0 0 0 0.6670 5.7141 -2.2143 H 0 0 0 0 0 0 1.8701 2.1340 -0.4162 N 0 3 2 0 0 0 1.6599 1.6365 -1.2800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 51 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03891445 > 23_S_25_22_26_24 > 51_R_19_25_20_52 > 73.3443 > 6.63825e-05 > 1 > 23_S_25_22_26_24 > 51_R_19_25_20_52 > 23_S_25_22_26_24 > 51_R_19_25_20_52 > ZINC03891445-2604 $$$$ ZINC03891446 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.3066 -3.1978 -0.3470 C 0 0 0 0 0 0 0.7795 -2.4249 -1.0648 C 0 0 0 0 0 0 1.6107 -2.9251 -1.8712 N 0 0 0 0 0 0 2.4643 -1.8807 -2.3298 O 0 0 0 0 0 0 2.0946 -0.7086 -1.7593 C 0 0 0 0 0 0 2.6161 0.3819 -1.9803 O 0 0 0 0 0 0 0.9732 -1.0061 -0.8826 C 0 0 0 0 0 0 0.2356 -0.1823 -0.1005 C 0 0 0 0 0 0 0.4207 1.2505 0.1900 C 0 0 0 0 0 0 1.6856 1.8099 0.4604 C 0 0 0 0 0 0 1.8156 3.1823 0.7371 C 0 0 0 0 0 0 0.6778 4.0253 0.7540 C 0 0 0 0 0 0 -0.5964 3.4737 0.4907 C 0 0 0 0 0 0 -0.7127 2.0883 0.2126 C 0 0 0 0 0 0 -1.6707 4.3395 0.5237 O 0 0 0 0 0 0 -2.9585 3.8368 0.2033 C 0 0 0 0 0 0 0.7317 5.3783 1.0183 O 0 0 0 0 0 0 1.9996 5.9776 1.2401 C 0 0 0 0 0 0 1.7921 7.4783 1.4699 C 0 0 0 0 0 0 3.0992 8.2060 1.7237 C 0 0 0 0 0 0 3.5737 8.3731 3.0418 C 0 0 0 0 0 0 4.7901 9.0436 3.2758 C 0 0 0 0 0 0 5.5363 9.5487 2.1935 C 0 0 0 0 0 0 5.0657 9.3829 0.8766 C 0 0 0 0 0 0 3.8494 8.7127 0.6416 C 0 0 0 0 0 0 -1.2890 -2.8115 -0.6182 H 0 0 0 0 0 0 -0.2660 -4.2530 -0.6193 H 0 0 0 0 0 0 -0.1789 -3.1174 0.7324 H 0 0 0 0 0 0 -0.5733 -0.6282 0.4585 H 0 0 0 0 0 0 2.5714 1.1917 0.4622 H 0 0 0 0 0 0 2.8057 3.5630 0.9332 H 0 0 0 0 0 0 -1.6743 1.6458 0.0065 H 0 0 0 0 0 0 -2.9866 3.4261 -0.8069 H 0 0 0 0 0 0 -3.2770 3.0744 0.9153 H 0 0 0 0 0 0 -3.6819 4.6508 0.2476 H 0 0 0 0 0 0 2.4796 5.5341 2.1139 H 0 0 0 0 0 0 2.6485 5.8239 0.3762 H 0 0 0 0 0 0 1.2964 7.9191 0.6043 H 0 0 0 0 0 0 1.1217 7.6330 2.3160 H 0 0 0 0 0 0 3.0077 7.9874 3.8777 H 0 0 0 0 0 0 5.1507 9.1706 4.2863 H 0 0 0 0 0 0 6.4692 10.0631 2.3733 H 0 0 0 0 0 0 5.6379 9.7698 0.0458 H 0 0 0 0 0 0 3.4958 8.5881 -0.3721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03891446 > 32.3756 > 9.03592e-05 > 1 > ZINC03891446-2605 $$$$ ZINC03891617 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.7405 4.7198 2.1706 C 0 0 0 0 0 0 3.0956 3.6705 1.2637 C 0 0 0 0 0 0 1.7687 4.0856 0.9757 O 0 0 0 0 0 0 0.9892 3.2943 0.1566 C 0 0 0 0 0 0 1.4292 2.0707 -0.4038 C 0 0 0 0 0 0 0.5761 1.3186 -1.2303 C 0 0 0 0 0 0 -0.7245 1.7765 -1.5060 C 0 0 0 0 0 0 -1.1916 2.9921 -0.9617 C 0 0 0 0 0 0 -0.3197 3.7487 -0.1271 C 0 0 0 0 0 0 -0.7267 4.9346 0.4197 O 0 0 0 0 0 0 -2.5776 3.3952 -1.2962 C 0 0 0 0 0 0 -3.1178 4.4932 -0.8843 N 0 0 0 0 0 0 -4.4025 4.7421 -1.2297 N 0 0 0 0 0 0 -5.3647 4.2211 -0.2529 C 0 0 0 0 0 0 -5.6430 5.2350 0.8728 C 0 0 0 0 0 0 -4.8576 7.0957 -0.5685 C 0 0 0 0 0 0 -4.5723 6.1106 -1.7172 C 0 0 0 0 0 0 -6.2829 7.5831 1.3861 C 0 0 0 0 0 0 -7.6265 7.2598 2.0107 C 0 0 0 0 0 0 -8.8194 7.5763 1.3238 C 0 0 0 0 0 0 -10.0672 7.2593 1.8941 C 0 0 0 0 0 0 -10.1285 6.6296 3.1515 C 0 0 0 0 0 0 -8.9422 6.3213 3.8435 C 0 0 0 0 0 0 -7.6927 6.6372 3.2767 C 0 0 0 0 0 0 3.7641 5.6945 1.6831 H 0 0 0 0 0 0 3.1842 4.8248 3.1022 H 0 0 0 0 0 0 4.7652 4.4444 2.4205 H 0 0 0 0 0 0 3.0919 2.7032 1.7684 H 0 0 0 0 0 0 3.6746 3.5766 0.3437 H 0 0 0 0 0 0 2.4198 1.6861 -0.2148 H 0 0 0 0 0 0 0.9232 0.3864 -1.6534 H 0 0 0 0 0 0 -1.3606 1.1792 -2.1439 H 0 0 0 0 0 0 -1.5902 5.1301 0.0834 H 0 0 0 0 0 0 -3.1577 2.7157 -1.9242 H 0 0 0 0 0 0 -6.2888 3.9862 -0.7835 H 0 0 0 0 0 0 -5.0097 3.2767 0.1655 H 0 0 0 0 0 0 -4.7746 5.2877 1.5326 H 0 0 0 0 0 0 -6.4729 4.8672 1.4773 H 0 0 0 0 0 0 -3.9449 7.2466 0.0118 H 0 0 0 0 0 0 -5.1274 8.0671 -0.9860 H 0 0 0 0 0 0 -3.6870 6.4202 -2.2780 H 0 0 0 0 0 0 -5.3971 6.1134 -2.4315 H 0 0 0 0 0 0 -5.5036 7.6237 2.1499 H 0 0 0 0 0 0 -6.3483 8.5860 0.9597 H 0 0 0 0 0 0 -8.7985 8.0725 0.3635 H 0 0 0 0 0 0 -10.9832 7.5053 1.3741 H 0 0 0 0 0 0 -11.0878 6.3922 3.5913 H 0 0 0 0 0 0 -8.9958 5.8481 4.8147 H 0 0 0 0 0 0 -6.7942 6.3994 3.8297 H 0 0 0 0 0 0 -5.9325 6.5963 0.3341 N 0 3 0 0 0 0 -6.7623 6.4994 -0.2334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03891617 > 53.1146 > 8.69057e-05 > 1 > ZINC03891617-2606 $$$$ ZINC03891618 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.1229 4.5164 3.8431 C 0 0 0 0 0 0 1.4828 3.5532 4.6679 O 0 0 0 0 0 0 1.4831 2.2373 4.2542 C 0 0 0 0 0 0 1.9951 1.7825 3.0135 C 0 0 0 0 0 0 1.9410 0.4134 2.6683 C 0 0 0 0 0 0 1.3999 -0.5110 3.5912 C 0 0 0 0 0 0 0.8866 -0.0676 4.8234 C 0 0 0 0 0 0 0.9251 1.2997 5.1437 C 0 0 0 0 0 0 0.4256 1.7377 6.3296 O 0 0 0 0 0 0 2.4869 -0.0089 1.3614 C 0 0 0 0 0 0 1.9777 -0.8791 0.5489 N 0 0 0 0 0 0 0.7744 -1.4650 0.7857 N 0 0 0 0 0 0 -0.3720 -0.6347 0.3983 C 0 0 0 0 0 0 -0.8051 -0.8998 -1.0546 C 0 0 0 0 0 0 0.3359 -3.0993 -1.0324 C 0 0 0 0 0 0 0.7811 -2.8811 0.4239 C 0 0 0 0 0 0 -1.4278 -2.6576 -2.7014 C 0 0 0 0 0 0 -2.8819 -2.2507 -2.8427 C 0 0 0 0 0 0 -3.8985 -3.0592 -2.2880 C 0 0 0 0 0 0 -5.2478 -2.6729 -2.4016 C 0 0 0 0 0 0 -5.5866 -1.4820 -3.0711 C 0 0 0 0 0 0 -4.5771 -0.6784 -3.6334 C 0 0 0 0 0 0 -3.2268 -1.0616 -3.5224 C 0 0 0 0 0 0 3.1758 4.2751 3.6898 H 0 0 0 0 0 0 1.6271 4.6055 2.8757 H 0 0 0 0 0 0 2.0767 5.4922 4.3269 H 0 0 0 0 0 0 2.4264 2.4765 2.3084 H 0 0 0 0 0 0 1.3834 -1.5668 3.3659 H 0 0 0 0 0 0 0.4704 -0.7728 5.5284 H 0 0 0 0 0 0 0.5627 2.6733 6.4032 H 0 0 0 0 0 0 3.4120 0.4777 1.0495 H 0 0 0 0 0 0 -1.1926 -0.8573 1.0822 H 0 0 0 0 0 0 -0.1448 0.4240 0.5387 H 0 0 0 0 0 0 -0.0734 -0.4585 -1.7341 H 0 0 0 0 0 0 -1.7507 -0.3876 -1.2362 H 0 0 0 0 0 0 1.1260 -2.7591 -1.7050 H 0 0 0 0 0 0 0.2078 -4.1678 -1.2128 H 0 0 0 0 0 0 1.7747 -3.3046 0.5891 H 0 0 0 0 0 0 0.1119 -3.4058 1.1074 H 0 0 0 0 0 0 -0.8146 -2.1617 -3.4567 H 0 0 0 0 0 0 -1.3620 -3.7280 -2.9056 H 0 0 0 0 0 0 -3.6645 -3.9849 -1.7810 H 0 0 0 0 0 0 -6.0298 -3.2920 -1.9829 H 0 0 0 0 0 0 -6.6239 -1.1893 -3.1626 H 0 0 0 0 0 0 -4.8445 0.2298 -4.1566 H 0 0 0 0 0 0 -2.4682 -0.4337 -3.9690 H 0 0 0 0 0 0 -0.9199 -2.3598 -1.3392 N 0 3 0 0 0 0 -1.6222 -2.7112 -0.7041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 47 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03891618 > 43.9278 > 8.22897e-05 > 1 > ZINC03891618-2607 $$$$ ZINC03891619 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.7362 10.1905 -1.4305 C 0 0 0 0 0 0 4.4564 9.7293 -2.7443 O 0 0 0 0 0 0 3.7430 8.5571 -2.8865 C 0 0 0 0 0 0 3.2770 7.7606 -1.8107 C 0 0 0 0 0 0 2.5523 6.5718 -2.0545 C 0 0 0 0 0 0 2.2921 6.1800 -3.3881 C 0 0 0 0 0 0 2.7521 6.9652 -4.4608 C 0 0 0 0 0 0 3.4724 8.1440 -4.2049 C 0 0 0 0 0 0 3.9212 8.9082 -5.2358 O 0 0 0 0 0 0 2.0860 5.7682 -0.9132 C 0 0 0 0 0 0 1.4216 4.6744 -1.0658 N 0 0 0 0 0 0 1.0476 4.0128 0.0529 N 0 0 0 0 0 0 1.9354 2.8886 0.3576 C 0 0 0 0 0 0 1.4898 1.6020 -0.3612 C 0 0 0 0 0 0 -0.8084 2.4979 -0.6149 C 0 0 0 0 0 0 -0.3990 3.8002 0.0964 C 0 0 0 0 0 0 -0.3858 0.0527 -0.7789 C 0 0 0 0 0 0 -1.7265 -0.3930 -0.2279 C 0 0 0 0 0 0 -1.8046 -0.9705 1.0587 C 0 0 0 0 0 0 -3.0513 -1.3676 1.5793 C 0 0 0 0 0 0 -4.2218 -1.1930 0.8173 C 0 0 0 0 0 0 -4.1469 -0.6266 -0.4690 C 0 0 0 0 0 0 -2.9022 -0.2289 -0.9932 C 0 0 0 0 0 0 3.8196 10.3900 -0.8737 H 0 0 0 0 0 0 5.3475 9.4754 -0.8783 H 0 0 0 0 0 0 5.2952 11.1246 -1.4885 H 0 0 0 0 0 0 3.4691 8.0509 -0.7894 H 0 0 0 0 0 0 1.7387 5.2777 -3.6018 H 0 0 0 0 0 0 2.5542 6.6680 -5.4805 H 0 0 0 0 0 0 4.3794 9.6630 -4.8897 H 0 0 0 0 0 0 2.3201 6.1282 0.0910 H 0 0 0 0 0 0 1.9308 2.7394 1.4384 H 0 0 0 0 0 0 2.9648 3.1384 0.0907 H 0 0 0 0 0 0 2.0775 0.7606 0.0092 H 0 0 0 0 0 0 1.7078 1.6926 -1.4274 H 0 0 0 0 0 0 -0.7081 2.6305 -1.6940 H 0 0 0 0 0 0 -1.8646 2.3097 -0.4193 H 0 0 0 0 0 0 -0.7040 3.7699 1.1436 H 0 0 0 0 0 0 -0.9161 4.6560 -0.3439 H 0 0 0 0 0 0 -0.4228 0.1266 -1.8677 H 0 0 0 0 0 0 0.3428 -0.7269 -0.5480 H 0 0 0 0 0 0 -0.9182 -1.1275 1.6574 H 0 0 0 0 0 0 -3.1148 -1.8155 2.5619 H 0 0 0 0 0 0 -5.1781 -1.5038 1.2160 H 0 0 0 0 0 0 -5.0484 -0.5054 -1.0544 H 0 0 0 0 0 0 -2.8668 0.1963 -1.9868 H 0 0 0 0 0 0 0.0335 1.3448 -0.1816 N 0 3 0 0 0 0 -0.1210 1.2480 0.8117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 47 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03891619 > 39.091 > 5.53063e-05 > 1 > ZINC03891619-2608 $$$$ ZINC03891647 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.4333 -1.7345 -2.1001 C 0 0 0 0 0 0 -5.9438 -2.0025 -2.1805 C 0 0 0 0 0 0 -5.0973 -1.0935 -2.8458 C 0 0 0 0 0 0 -3.7150 -1.3457 -2.9294 C 0 0 0 0 0 0 -3.1704 -2.5091 -2.3434 C 0 0 0 0 0 0 -4.0215 -3.4248 -1.6873 C 0 0 0 0 0 0 -5.4036 -3.1701 -1.6057 C 0 0 0 0 0 0 -1.6790 -2.7731 -2.4087 C 0 0 0 0 0 0 0.3229 -3.0766 -0.9974 C 0 0 0 0 0 0 0.9330 -2.8479 0.3962 C 0 0 0 0 0 0 0.8406 -1.4476 0.8048 N 0 0 0 0 0 0 -0.4200 -0.7252 0.5969 C 0 0 0 0 0 0 -1.0134 -0.9993 -0.7964 C 0 0 0 0 0 0 1.9419 -0.7417 0.4360 N 0 0 0 0 0 0 2.4683 0.1567 1.2056 C 0 0 0 0 0 0 2.0604 0.4957 2.5851 C 0 0 0 0 0 0 1.7340 -0.4967 3.5379 C 0 0 0 0 0 0 1.3465 -0.1320 4.8399 C 0 0 0 0 0 0 1.2975 1.2254 5.1987 C 0 0 0 0 0 0 1.6438 2.2319 4.2774 C 0 0 0 0 0 0 2.0299 1.8558 2.9667 C 0 0 0 0 0 0 1.5735 3.5323 4.7319 O 0 0 0 0 0 0 2.0062 4.5708 3.8648 C 0 0 0 0 0 0 0.9182 1.5871 6.4530 O 0 0 0 0 0 0 -7.9422 -2.1719 -2.9597 H 0 0 0 0 0 0 -7.8614 -2.1654 -1.1943 H 0 0 0 0 0 0 -7.6393 -0.6637 -2.0901 H 0 0 0 0 0 0 -5.5102 -0.2031 -3.3005 H 0 0 0 0 0 0 -3.0869 -0.6371 -3.4514 H 0 0 0 0 0 0 -3.6350 -4.3341 -1.2488 H 0 0 0 0 0 0 -6.0533 -3.8774 -1.1077 H 0 0 0 0 0 0 -1.2221 -2.2019 -3.2193 H 0 0 0 0 0 0 -1.5397 -3.8270 -2.6574 H 0 0 0 0 0 0 0.9822 -2.6459 -1.7540 H 0 0 0 0 0 0 0.2733 -4.1482 -1.1966 H 0 0 0 0 0 0 1.9751 -3.1757 0.4175 H 0 0 0 0 0 0 0.4118 -3.4506 1.1415 H 0 0 0 0 0 0 -1.1190 -1.0421 1.3725 H 0 0 0 0 0 0 -0.2771 0.3473 0.7434 H 0 0 0 0 0 0 -0.4224 -0.4736 -1.5488 H 0 0 0 0 0 0 -2.0187 -0.5785 -0.8367 H 0 0 0 0 0 0 3.2947 0.7383 0.7945 H 0 0 0 0 0 0 1.7877 -1.5440 3.2809 H 0 0 0 0 0 0 1.0942 -0.8894 5.5681 H 0 0 0 0 0 0 2.2981 2.6035 2.2361 H 0 0 0 0 0 0 1.3819 4.6313 2.9725 H 0 0 0 0 0 0 1.9316 5.5270 4.3831 H 0 0 0 0 0 0 3.0480 4.4373 3.5698 H 0 0 0 0 0 0 0.9749 2.5299 6.5398 H 0 0 0 0 0 0 -1.0262 -2.4570 -1.1142 N 0 3 0 0 0 0 -1.6034 -2.8890 -0.4068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03891647 > 41.1166 > 7.34557e-05 > 1 > ZINC03891647-2609 $$$$ ZINC03891648 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.3742 3.7247 -0.3612 C 0 0 0 0 0 0 1.1123 2.2335 -0.2923 C 0 0 0 0 0 0 -0.1375 1.7169 -0.6879 C 0 0 0 0 0 0 -0.3858 0.3333 -0.6154 C 0 0 0 0 0 0 0.6182 -0.5432 -0.1496 C 0 0 0 0 0 0 1.8660 -0.0228 0.2573 C 0 0 0 0 0 0 2.1112 1.3615 0.1843 C 0 0 0 0 0 0 0.3645 -2.0367 -0.0926 C 0 0 0 0 0 0 0.3968 -2.4234 -2.5489 C 0 0 0 0 0 0 1.1621 -3.0878 -3.7075 C 0 0 0 0 0 0 1.4340 -4.5003 -3.4416 N 0 0 0 0 0 0 1.9417 -4.8849 -2.1227 C 0 0 0 0 0 0 1.1608 -4.1940 -0.9899 C 0 0 0 0 0 0 0.4155 -5.2906 -3.8508 N 0 0 0 0 0 0 0.6954 -6.2346 -4.6825 C 0 0 0 0 0 0 -0.3267 -7.1615 -5.1942 C 0 0 0 0 0 0 -1.6796 -7.0614 -4.7951 C 0 0 0 0 0 0 -2.6360 -7.9626 -5.2973 C 0 0 0 0 0 0 -2.2442 -8.9655 -6.1999 C 0 0 0 0 0 0 -0.9042 -9.0852 -6.6145 C 0 0 0 0 0 0 0.0540 -8.1742 -6.1038 C 0 0 0 0 0 0 -0.6248 -10.1025 -7.5034 O 0 0 0 0 0 0 0.7122 -10.2477 -7.9600 C 0 0 0 0 0 0 -3.1619 -9.8409 -6.6895 O 0 0 0 0 0 0 1.0810 4.2028 0.5740 H 0 0 0 0 0 0 2.4312 3.9305 -0.5331 H 0 0 0 0 0 0 0.8083 4.1853 -1.1718 H 0 0 0 0 0 0 -0.9118 2.3846 -1.0412 H 0 0 0 0 0 0 -1.3552 -0.0384 -0.9177 H 0 0 0 0 0 0 2.6448 -0.6681 0.6387 H 0 0 0 0 0 0 3.0662 1.7571 0.5034 H 0 0 0 0 0 0 0.7597 -2.4038 0.8566 H 0 0 0 0 0 0 -0.7073 -2.2451 -0.0814 H 0 0 0 0 0 0 -0.6359 -2.7779 -2.5496 H 0 0 0 0 0 0 0.3590 -1.3480 -2.7259 H 0 0 0 0 0 0 2.1171 -2.5846 -3.8660 H 0 0 0 0 0 0 0.6071 -2.9835 -4.6428 H 0 0 0 0 0 0 2.9971 -4.6125 -2.0758 H 0 0 0 0 0 0 1.9036 -5.9704 -2.0062 H 0 0 0 0 0 0 1.6630 -4.3821 -0.0395 H 0 0 0 0 0 0 0.1672 -4.6406 -0.9143 H 0 0 0 0 0 0 1.7216 -6.3665 -5.0322 H 0 0 0 0 0 0 -1.9973 -6.2955 -4.1034 H 0 0 0 0 0 0 -3.6702 -7.8879 -4.9939 H 0 0 0 0 0 0 1.0887 -8.2409 -6.4026 H 0 0 0 0 0 0 0.7657 -11.0842 -8.6569 H 0 0 0 0 0 0 1.0523 -9.3566 -8.4894 H 0 0 0 0 0 0 1.3941 -10.4622 -7.1361 H 0 0 0 0 0 0 -2.7339 -10.4434 -7.2838 H 0 0 0 0 0 0 1.0203 -2.7303 -1.2287 N 0 3 0 0 0 0 1.9565 -2.3542 -1.2716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03891648 > 36.2831 > 7.48304e-05 > 1 > ZINC03891648-2610 $$$$ ZINC03891649 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.0047 -7.0062 0.5354 C 0 0 0 0 0 0 4.8704 -6.0788 0.9232 C 0 0 0 0 0 0 5.1476 -4.8474 1.5493 C 0 0 0 0 0 0 4.0950 -3.9891 1.9188 C 0 0 0 0 0 0 2.7568 -4.3571 1.6598 C 0 0 0 0 0 0 2.4800 -5.5964 1.0428 C 0 0 0 0 0 0 3.5348 -6.4531 0.6749 C 0 0 0 0 0 0 1.6206 -3.4254 2.0331 C 0 0 0 0 0 0 -0.2465 -2.1293 1.0709 C 0 0 0 0 0 0 -0.8199 -1.4959 -0.2090 C 0 0 0 0 0 0 0.1473 -0.6090 -0.8517 N 0 0 0 0 0 0 1.5320 -1.0709 -1.0101 C 0 0 0 0 0 0 2.0673 -1.7204 0.2784 C 0 0 0 0 0 0 0.0478 0.6620 -0.3788 N 0 0 0 0 0 0 0.2157 1.6930 -1.1437 C 0 0 0 0 0 0 0.4270 1.6834 -2.6051 C 0 0 0 0 0 0 1.4157 2.5279 -3.1535 C 0 0 0 0 0 0 1.6439 2.5498 -4.5430 C 0 0 0 0 0 0 0.8749 1.7397 -5.3979 C 0 0 0 0 0 0 -0.1276 0.9073 -4.8637 C 0 0 0 0 0 0 -0.3511 0.8819 -3.4727 C 0 0 0 0 0 0 1.1089 1.7744 -6.7390 O 0 0 0 0 0 0 6.2385 -7.6813 1.3593 H 0 0 0 0 0 0 5.7400 -7.6082 -0.3346 H 0 0 0 0 0 0 6.9056 -6.4427 0.2899 H 0 0 0 0 0 0 6.1710 -4.5628 1.7542 H 0 0 0 0 0 0 4.3325 -3.0528 2.4047 H 0 0 0 0 0 0 1.4642 -5.9133 0.8526 H 0 0 0 0 0 0 3.3184 -7.4048 0.2085 H 0 0 0 0 0 0 1.9411 -2.7139 2.7968 H 0 0 0 0 0 0 0.8321 -4.0295 2.4861 H 0 0 0 0 0 0 -0.1784 -1.3672 1.8500 H 0 0 0 0 0 0 -0.9371 -2.8912 1.4359 H 0 0 0 0 0 0 -1.7391 -0.9482 0.0121 H 0 0 0 0 0 0 -1.0947 -2.2710 -0.9259 H 0 0 0 0 0 0 1.5539 -1.7893 -1.8310 H 0 0 0 0 0 0 2.1806 -0.2478 -1.3165 H 0 0 0 0 0 0 2.2542 -0.9430 1.0217 H 0 0 0 0 0 0 3.0297 -2.1852 0.0617 H 0 0 0 0 0 0 0.2143 2.6736 -0.6658 H 0 0 0 0 0 0 2.0117 3.1626 -2.5134 H 0 0 0 0 0 0 2.4065 3.1947 -4.9567 H 0 0 0 0 0 0 -0.7327 0.2895 -5.5110 H 0 0 0 0 0 0 -1.1333 0.2524 -3.0751 H 0 0 0 0 0 0 0.4945 1.2846 -7.2642 H 0 0 0 0 0 0 1.1041 -2.7128 0.8385 N 0 3 0 0 0 0 0.9928 -3.4211 0.1273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03891649 > 43.8798 > 9.32002e-05 > 1 > ZINC03891649-2611 $$$$ ZINC03891650 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.2482 3.6001 0.0340 C 0 0 0 0 0 0 1.0613 2.0972 -0.0234 C 0 0 0 0 0 0 -0.1956 1.5539 -0.3558 C 0 0 0 0 0 0 -0.3735 0.1583 -0.4001 C 0 0 0 0 0 0 0.7083 -0.7031 -0.1155 C 0 0 0 0 0 0 1.9641 -0.1573 0.2286 C 0 0 0 0 0 0 2.1388 1.2389 0.2728 C 0 0 0 0 0 0 0.5286 -2.2068 -0.1857 C 0 0 0 0 0 0 0.3469 -2.3557 -2.6614 C 0 0 0 0 0 0 1.0297 -2.8637 -3.9438 C 0 0 0 0 0 0 1.3888 -4.2781 -3.8455 N 0 0 0 0 0 0 2.0357 -4.7586 -2.6222 C 0 0 0 0 0 0 1.3341 -4.2224 -1.3612 C 0 0 0 0 0 0 0.3732 -5.0790 -4.2417 N 0 0 0 0 0 0 0.6299 -5.9572 -5.1498 C 0 0 0 0 0 0 -0.3908 -6.8883 -5.6563 C 0 0 0 0 0 0 -1.7203 -6.8663 -5.1741 C 0 0 0 0 0 0 -2.6753 -7.7715 -5.6761 C 0 0 0 0 0 0 -2.3125 -8.7052 -6.6632 C 0 0 0 0 0 0 -0.9917 -8.7346 -7.1510 C 0 0 0 0 0 0 -0.0360 -7.8291 -6.6482 C 0 0 0 0 0 0 -3.2490 -9.5732 -7.1370 O 0 0 0 0 0 0 1.0241 3.9702 1.0349 H 0 0 0 0 0 0 2.2739 3.8780 -0.2111 H 0 0 0 0 0 0 0.5877 4.1047 -0.6722 H 0 0 0 0 0 0 -1.0290 2.2095 -0.5703 H 0 0 0 0 0 0 -1.3492 -0.2347 -0.6506 H 0 0 0 0 0 0 2.8035 -0.7930 0.4726 H 0 0 0 0 0 0 3.1008 1.6532 0.5434 H 0 0 0 0 0 0 1.0274 -2.6409 0.6830 H 0 0 0 0 0 0 -0.5269 -2.4729 -0.1001 H 0 0 0 0 0 0 -0.6638 -2.7645 -2.6056 H 0 0 0 0 0 0 0.2436 -1.2720 -2.7260 H 0 0 0 0 0 0 1.9419 -2.2967 -4.1356 H 0 0 0 0 0 0 0.3854 -2.7012 -4.8112 H 0 0 0 0 0 0 3.0773 -4.4344 -2.6427 H 0 0 0 0 0 0 2.0587 -5.8507 -2.6112 H 0 0 0 0 0 0 1.9312 -4.4726 -0.4828 H 0 0 0 0 0 0 0.3732 -4.7277 -1.2426 H 0 0 0 0 0 0 1.6346 -6.0280 -5.5718 H 0 0 0 0 0 0 -2.0212 -6.1567 -4.4182 H 0 0 0 0 0 0 -3.6901 -7.7506 -5.3052 H 0 0 0 0 0 0 -0.7006 -9.4464 -7.9098 H 0 0 0 0 0 0 0.9728 -7.8646 -7.0337 H 0 0 0 0 0 0 -2.9379 -10.1623 -7.8075 H 0 0 0 0 0 0 1.1053 -2.7525 -1.4393 N 0 3 0 0 0 0 2.0153 -2.3237 -1.5282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03891650 > 38.5623 > 0.000120215 > 1 > ZINC03891650-2612 $$$$ ZINC03891651 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.9883 -7.1004 0.7385 C 0 0 0 0 0 0 4.8599 -6.1520 1.0911 C 0 0 0 0 0 0 5.1421 -4.9161 1.7063 C 0 0 0 0 0 0 4.0947 -4.0384 2.0434 C 0 0 0 0 0 0 2.7567 -4.3913 1.7627 C 0 0 0 0 0 0 2.4747 -5.6350 1.1570 C 0 0 0 0 0 0 3.5243 -6.5110 0.8215 C 0 0 0 0 0 0 1.6266 -3.4390 2.1007 C 0 0 0 0 0 0 -0.2026 -2.1293 1.0855 C 0 0 0 0 0 0 -0.7446 -1.5101 -0.2149 C 0 0 0 0 0 0 0.2475 -0.6522 -0.8601 N 0 0 0 0 0 0 1.6275 -1.1355 -0.9837 C 0 0 0 0 0 0 2.1299 -1.7705 0.3257 C 0 0 0 0 0 0 0.1621 0.6298 -0.4175 N 0 0 0 0 0 0 0.3041 1.6413 -1.2129 C 0 0 0 0 0 0 0.4641 1.6038 -2.6816 C 0 0 0 0 0 0 1.3835 2.4867 -3.2864 C 0 0 0 0 0 0 1.5590 2.4914 -4.6852 C 0 0 0 0 0 0 0.8103 1.6208 -5.5104 C 0 0 0 0 0 0 -0.1247 0.7510 -4.9031 C 0 0 0 0 0 0 -0.3000 0.7456 -3.5047 C 0 0 0 0 0 0 0.9990 1.6205 -6.9764 N 0 3 0 0 0 0 0.3397 0.8283 -7.6412 O 0 0 0 0 0 0 1.8136 2.4031 -7.4532 O 0 5 0 0 0 0 6.1943 -7.7691 1.5749 H 0 0 0 0 0 0 5.7332 -7.7087 -0.1300 H 0 0 0 0 0 0 6.9026 -6.5532 0.5060 H 0 0 0 0 0 0 6.1652 -4.6431 1.9279 H 0 0 0 0 0 0 4.3358 -3.0991 2.5216 H 0 0 0 0 0 0 1.4584 -5.9406 0.9512 H 0 0 0 0 0 0 3.3037 -7.4661 0.3638 H 0 0 0 0 0 0 1.9429 -2.7199 2.8591 H 0 0 0 0 0 0 0.8218 -4.0253 2.5483 H 0 0 0 0 0 0 -0.1348 -1.3545 1.8520 H 0 0 0 0 0 0 -0.9114 -2.8733 1.4525 H 0 0 0 0 0 0 -1.6575 -0.9428 -0.0183 H 0 0 0 0 0 0 -1.0221 -2.2941 -0.9210 H 0 0 0 0 0 0 1.6550 -1.8683 -1.7917 H 0 0 0 0 0 0 2.2917 -0.3252 -1.2914 H 0 0 0 0 0 0 2.3156 -0.9833 1.0589 H 0 0 0 0 0 0 3.0888 -2.2535 0.1345 H 0 0 0 0 0 0 0.3185 2.6318 -0.7559 H 0 0 0 0 0 0 1.9665 3.1671 -2.6812 H 0 0 0 0 0 0 2.2727 3.1719 -5.1287 H 0 0 0 0 0 0 -0.7190 0.0878 -5.5161 H 0 0 0 0 0 0 -1.0373 0.0866 -3.0701 H 0 0 0 0 0 0 1.1419 -2.7383 0.8858 N 0 3 0 0 0 0 1.0309 -3.4573 0.1854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 47 48 1 0 0 0 M CHG 3 22 1 24 -1 47 1 M END > ZINC03891651 > 60.6943 > 7.1393e-05 > 1 > ZINC03891651-2613 $$$$ ZINC03891652 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.2327 3.5814 0.0647 C 0 0 0 0 0 0 1.0380 2.0799 -0.0028 C 0 0 0 0 0 0 -0.2157 1.5455 -0.3606 C 0 0 0 0 0 0 -0.4010 0.1513 -0.4144 C 0 0 0 0 0 0 0.6703 -0.7178 -0.1137 C 0 0 0 0 0 0 1.9227 -0.1810 0.2559 C 0 0 0 0 0 0 2.1048 1.2139 0.3094 C 0 0 0 0 0 0 0.4832 -2.2201 -0.1938 C 0 0 0 0 0 0 0.3515 -2.3569 -2.6737 C 0 0 0 0 0 0 1.0612 -2.8585 -3.9439 C 0 0 0 0 0 0 1.4189 -4.2737 -3.8473 N 0 0 0 0 0 0 2.0271 -4.7694 -2.6097 C 0 0 0 0 0 0 1.2980 -4.2358 -1.3632 C 0 0 0 0 0 0 0.4261 -5.0750 -4.2985 N 0 0 0 0 0 0 0.7324 -5.9440 -5.2001 C 0 0 0 0 0 0 -0.2568 -6.8730 -5.7696 C 0 0 0 0 0 0 -1.6121 -6.8554 -5.3677 C 0 0 0 0 0 0 -2.5363 -7.7585 -5.9310 C 0 0 0 0 0 0 -2.1273 -8.6970 -6.9065 C 0 0 0 0 0 0 -0.7708 -8.7101 -7.3058 C 0 0 0 0 0 0 0.1548 -7.8075 -6.7436 C 0 0 0 0 0 0 -3.0974 -9.6440 -7.4954 N 0 3 0 0 0 0 -2.6911 -10.4366 -8.3384 O 0 0 0 0 0 0 -4.2606 -9.5912 -7.1099 O 0 5 0 0 0 0 0.9921 3.9485 1.0630 H 0 0 0 0 0 0 2.2644 3.8543 -0.1598 H 0 0 0 0 0 0 0.5886 4.0930 -0.6513 H 0 0 0 0 0 0 -1.0411 2.2071 -0.5874 H 0 0 0 0 0 0 -1.3743 -0.2347 -0.6843 H 0 0 0 0 0 0 2.7538 -0.8227 0.5128 H 0 0 0 0 0 0 3.0640 1.6214 0.5997 H 0 0 0 0 0 0 0.9620 -2.6606 0.6828 H 0 0 0 0 0 0 -0.5754 -2.4802 -0.1303 H 0 0 0 0 0 0 -0.6614 -2.7628 -2.6429 H 0 0 0 0 0 0 0.2530 -1.2724 -2.7336 H 0 0 0 0 0 0 1.9775 -2.2905 -4.1124 H 0 0 0 0 0 0 0.4360 -2.6896 -4.8239 H 0 0 0 0 0 0 3.0720 -4.4552 -2.5997 H 0 0 0 0 0 0 2.0399 -5.8617 -2.6056 H 0 0 0 0 0 0 1.8716 -4.4955 -0.4720 H 0 0 0 0 0 0 0.3311 -4.7349 -1.2714 H 0 0 0 0 0 0 1.7583 -6.0080 -5.5693 H 0 0 0 0 0 0 -1.9560 -6.1490 -4.6264 H 0 0 0 0 0 0 -3.5688 -7.7299 -5.6123 H 0 0 0 0 0 0 -0.4363 -9.4185 -8.0510 H 0 0 0 0 0 0 1.1848 -7.8416 -7.0704 H 0 0 0 0 0 0 1.0816 -2.7640 -1.4380 N 0 3 0 0 0 0 1.9962 -2.3409 -1.5057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 47 48 1 0 0 0 M CHG 3 22 1 24 -1 47 1 M END > ZINC03891652 > 55.4505 > 4.80233e-05 > 1 > ZINC03891652-2614 $$$$ ZINC03891653 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.3178 -2.3452 -1.0947 C 0 0 0 0 0 0 -0.7272 -1.7579 0.2121 C 0 0 0 0 0 0 -0.3601 -1.9922 1.5076 C 0 0 0 0 0 0 -1.1222 -1.0955 2.3074 C 0 0 0 0 0 0 -1.9013 -0.3768 1.4440 C 0 0 0 0 0 0 -1.6669 -0.7728 0.1588 O 0 0 0 0 0 0 -2.8643 0.6669 1.6894 C 0 0 0 0 0 0 -3.5269 1.2349 0.7414 N 0 0 0 0 0 0 -4.3985 2.2122 1.0804 N 0 0 0 0 0 0 -3.8216 3.5488 0.9159 C 0 0 0 0 0 0 -3.9773 4.0607 -0.5280 C 0 0 0 0 0 0 -5.8526 2.4814 -0.9135 C 0 0 0 0 0 0 -5.7268 1.9534 0.5268 C 0 0 0 0 0 0 -5.5868 4.4476 -2.3848 C 0 0 0 0 0 0 -5.5137 5.9658 -2.3578 C 0 0 0 0 0 0 -4.3635 6.5923 -2.8881 C 0 0 0 0 0 0 -4.2263 7.9905 -2.8442 C 0 0 0 0 0 0 -5.2374 8.7767 -2.2672 C 0 0 0 0 0 0 -6.3948 8.1693 -1.7425 C 0 0 0 0 0 0 -6.5499 6.7575 -1.7906 C 0 0 0 0 0 0 -7.7376 6.1865 -1.2664 C 0 0 0 0 0 0 -8.7356 7.0014 -0.6985 C 0 0 0 0 0 0 -8.5652 8.3958 -0.6473 C 0 0 0 0 0 0 -7.3978 8.9784 -1.1711 C 0 0 0 0 0 0 0.1193 -1.5842 -1.7411 H 0 0 0 0 0 0 0.4222 -3.1333 -0.9539 H 0 0 0 0 0 0 -1.1755 -2.7772 -1.6103 H 0 0 0 0 0 0 0.3668 -2.7203 1.8394 H 0 0 0 0 0 0 -1.1013 -0.9925 3.3827 H 0 0 0 0 0 0 -3.0107 0.9590 2.7309 H 0 0 0 0 0 0 -4.3255 4.2222 1.6112 H 0 0 0 0 0 0 -2.7690 3.5445 1.2079 H 0 0 0 0 0 0 -3.2925 3.5135 -1.1790 H 0 0 0 0 0 0 -3.6751 5.1080 -0.5644 H 0 0 0 0 0 0 -5.2658 1.8474 -1.5817 H 0 0 0 0 0 0 -6.8916 2.4027 -1.2370 H 0 0 0 0 0 0 -5.9438 0.8832 0.5640 H 0 0 0 0 0 0 -6.4621 2.4344 1.1737 H 0 0 0 0 0 0 -4.8487 4.0396 -3.0783 H 0 0 0 0 0 0 -6.5587 4.1542 -2.7849 H 0 0 0 0 0 0 -3.5694 6.0106 -3.3357 H 0 0 0 0 0 0 -3.3453 8.4658 -3.2538 H 0 0 0 0 0 0 -5.1231 9.8517 -2.2369 H 0 0 0 0 0 0 -7.9339 5.1274 -1.2994 H 0 0 0 0 0 0 -9.6435 6.5623 -0.3084 H 0 0 0 0 0 0 -9.3340 9.0222 -0.2159 H 0 0 0 0 0 0 -7.2804 10.0527 -1.1356 H 0 0 0 0 0 0 -5.3727 3.8867 -1.0272 N 0 3 0 0 0 0 -5.9532 4.4397 -0.4122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 48 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03891653 > 47.4313 > 0.000107493 > 1 > ZINC03891653-2615 $$$$ ZINC03891686 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.8740 -0.9578 -1.8408 C 0 0 0 0 0 0 7.1217 0.1096 -0.7893 C 0 0 0 0 0 0 6.1643 0.7306 -0.1782 N 0 0 0 0 0 0 4.8546 0.4989 -0.4684 N 0 0 0 0 0 0 4.3430 1.2983 -1.5926 C 0 0 0 0 0 0 3.5757 2.5562 -1.1383 C 0 0 0 0 0 0 2.6461 2.2647 -0.0449 N 0 0 0 0 0 0 3.2876 1.6387 1.1139 C 0 0 0 0 0 0 4.0278 0.3433 0.7325 C 0 0 0 0 0 0 1.3244 2.5576 -0.1030 C 0 0 0 0 0 0 0.9347 3.8314 -0.5746 C 0 0 0 0 0 0 -0.4221 4.1925 -0.6463 C 0 0 0 0 0 0 -1.4092 3.2765 -0.2475 C 0 0 0 0 0 0 -1.0376 2.0013 0.2167 C 0 0 0 0 0 0 0.3277 1.6210 0.2921 C 0 0 0 0 0 0 0.7298 0.3659 0.7094 O 0 0 0 0 0 0 -0.2583 -0.5869 1.0685 C 0 0 0 0 0 0 8.5240 0.4595 -0.4365 C 0 0 0 0 0 0 8.8048 1.4144 0.5733 C 0 0 0 0 0 0 10.1312 1.7486 0.9084 C 0 0 0 0 0 0 11.2034 1.1344 0.2395 C 0 0 0 0 0 0 10.9467 0.1845 -0.7663 C 0 0 0 0 0 0 9.6188 -0.1483 -1.1000 C 0 0 0 0 0 0 12.4831 1.4651 0.5716 O 0 0 0 0 0 0 7.2971 -0.6560 -2.7985 H 0 0 0 0 0 0 7.3383 -1.8977 -1.5435 H 0 0 0 0 0 0 5.8219 -1.1767 -2.0155 H 0 0 0 0 0 0 3.6690 0.6602 -2.1644 H 0 0 0 0 0 0 5.1538 1.5746 -2.2677 H 0 0 0 0 0 0 3.0573 2.9898 -1.9939 H 0 0 0 0 0 0 4.2871 3.3058 -0.7892 H 0 0 0 0 0 0 4.0089 2.3495 1.5187 H 0 0 0 0 0 0 2.5736 1.4501 1.9157 H 0 0 0 0 0 0 3.2969 -0.4397 0.5296 H 0 0 0 0 0 0 4.6350 -0.0094 1.5675 H 0 0 0 0 0 0 1.6835 4.5514 -0.8684 H 0 0 0 0 0 0 -0.7018 5.1732 -1.0022 H 0 0 0 0 0 0 -2.4532 3.5499 -0.2996 H 0 0 0 0 0 0 -1.8278 1.3268 0.5052 H 0 0 0 0 0 0 -0.9184 -0.8129 0.2301 H 0 0 0 0 0 0 0.2311 -1.5158 1.3608 H 0 0 0 0 0 0 -0.8511 -0.2461 1.9183 H 0 0 0 0 0 0 8.0018 1.9036 1.1055 H 0 0 0 0 0 0 10.3237 2.4786 1.6811 H 0 0 0 0 0 0 11.7592 -0.2965 -1.2902 H 0 0 0 0 0 0 9.4620 -0.8802 -1.8770 H 0 0 0 0 0 0 13.1400 1.0036 0.0745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC03891686 > 37.8828 > 7.83864e-05 > 1 > ZINC03891686-2616 $$$$ ZINC03891697 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.2368 6.7089 -4.7862 C 0 0 0 0 0 0 -5.8066 6.6308 -3.5005 C 0 0 0 0 0 0 -5.0673 6.0821 -2.4343 C 0 0 0 0 0 0 -3.7590 5.6053 -2.6502 C 0 0 0 0 0 0 -3.1875 5.6917 -3.9385 C 0 0 0 0 0 0 -3.9267 6.2403 -5.0048 C 0 0 0 0 0 0 -3.0538 5.0802 -1.5978 O 0 0 0 0 0 0 -2.6122 3.7874 -1.7099 C 0 0 0 0 0 0 -3.5070 2.7250 -1.9568 C 0 0 0 0 0 0 -3.0240 1.4066 -2.0624 C 0 0 0 0 0 0 -1.6491 1.1432 -1.9038 C 0 0 0 0 0 0 -0.7499 2.1956 -1.6303 C 0 0 0 0 0 0 -1.2394 3.5195 -1.5518 C 0 0 0 0 0 0 0.6833 1.8946 -1.4564 C 0 0 0 0 0 0 1.4380 2.3308 -0.5040 N 0 0 0 0 0 0 0.9021 3.0409 0.5199 N 0 0 0 0 0 0 1.6341 3.5654 1.5119 C 0 0 0 0 0 0 2.8587 3.4681 1.5993 O 0 0 0 0 0 0 0.9136 4.3377 2.6091 C 0 0 0 0 0 0 1.7731 4.6117 4.9350 C 0 0 0 0 0 0 2.9873 5.0801 5.7572 C 0 0 0 0 0 0 3.2726 6.5719 5.5309 C 0 0 0 0 0 0 3.4304 6.8607 4.0310 C 0 0 0 0 0 0 2.2069 6.3682 3.2383 C 0 0 0 0 0 0 -5.8042 7.1298 -5.6045 H 0 0 0 0 0 0 -6.8110 6.9928 -3.3329 H 0 0 0 0 0 0 -5.5066 6.0245 -1.4493 H 0 0 0 0 0 0 -2.1830 5.3351 -4.1123 H 0 0 0 0 0 0 -3.4895 6.3023 -5.9910 H 0 0 0 0 0 0 -4.5630 2.9229 -2.0785 H 0 0 0 0 0 0 -3.7106 0.5969 -2.2668 H 0 0 0 0 0 0 -1.2920 0.1255 -1.9858 H 0 0 0 0 0 0 -0.5618 4.3448 -1.3883 H 0 0 0 0 0 0 1.1379 1.2354 -2.1976 H 0 0 0 0 0 0 -0.1046 3.1359 0.4878 H 0 0 0 0 0 0 0.2659 5.1025 2.1773 H 0 0 0 0 0 0 0.2756 3.6381 3.1516 H 0 0 0 0 0 0 0.8630 5.0872 5.3055 H 0 0 0 0 0 0 1.6459 3.5357 5.0674 H 0 0 0 0 0 0 3.8679 4.4930 5.4889 H 0 0 0 0 0 0 2.8138 4.8932 6.8186 H 0 0 0 0 0 0 4.1762 6.8677 6.0678 H 0 0 0 0 0 0 2.4620 7.1748 5.9446 H 0 0 0 0 0 0 4.3359 6.3796 3.6558 H 0 0 0 0 0 0 3.5713 7.9315 3.8725 H 0 0 0 0 0 0 2.3797 6.5297 2.1724 H 0 0 0 0 0 0 1.3261 6.9534 3.5090 H 0 0 0 0 0 0 1.9494 4.9262 3.4933 N 0 3 0 0 0 0 2.7785 4.4282 3.1662 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03891697 > 32.457 > 5.0768e-05 > 1 > ZINC03891697-2617 $$$$ ZINC03891698 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.1184 4.9530 3.6246 C 0 0 0 0 0 0 -1.5074 5.0905 3.8139 C 0 0 0 0 0 0 -2.3882 4.9028 2.7305 C 0 0 0 0 0 0 -1.8823 4.5713 1.4548 C 0 0 0 0 0 0 -0.4917 4.4424 1.2681 C 0 0 0 0 0 0 0.3894 4.6303 2.3510 C 0 0 0 0 0 0 -2.7221 4.3897 0.3858 O 0 0 0 0 0 0 -3.6815 3.4140 0.4798 C 0 0 0 0 0 0 -3.3510 2.0894 0.8373 C 0 0 0 0 0 0 -4.3567 1.1078 0.9144 C 0 0 0 0 0 0 -5.6942 1.4440 0.6276 C 0 0 0 0 0 0 -6.0355 2.7664 0.2587 C 0 0 0 0 0 0 -5.0192 3.7438 0.1869 C 0 0 0 0 0 0 -7.4209 3.1500 -0.0556 C 0 0 0 0 0 0 -8.3935 2.3094 -0.0064 N 0 0 0 0 0 0 -9.6310 2.7573 -0.3184 N 0 0 0 0 0 0 -10.7120 1.9640 -0.3080 C 0 0 0 0 0 0 -10.6914 0.7663 -0.0207 O 0 0 0 0 0 0 -12.0603 2.5693 -0.6769 C 0 0 0 0 0 0 -13.9292 1.2542 -1.6798 C 0 0 0 0 0 0 -14.8224 0.0184 -1.4696 C 0 0 0 0 0 0 -15.6701 0.1526 -0.1962 C 0 0 0 0 0 0 -14.7690 0.4401 1.0135 C 0 0 0 0 0 0 -13.8804 1.6716 0.7652 C 0 0 0 0 0 0 0.5581 5.0984 4.4549 H 0 0 0 0 0 0 -1.8964 5.3419 4.7900 H 0 0 0 0 0 0 -3.4522 5.0116 2.8785 H 0 0 0 0 0 0 -0.1013 4.1978 0.2910 H 0 0 0 0 0 0 1.4551 4.5290 2.2038 H 0 0 0 0 0 0 -2.3250 1.8270 1.0541 H 0 0 0 0 0 0 -4.1001 0.0955 1.1919 H 0 0 0 0 0 0 -6.4528 0.6763 0.6900 H 0 0 0 0 0 0 -5.2514 4.7605 -0.0949 H 0 0 0 0 0 0 -7.6040 4.1882 -0.3382 H 0 0 0 0 0 0 -9.6863 3.7352 -0.5669 H 0 0 0 0 0 0 -12.2622 3.4504 -0.0655 H 0 0 0 0 0 0 -12.0144 2.8965 -1.7168 H 0 0 0 0 0 0 -14.5445 2.1299 -1.8945 H 0 0 0 0 0 0 -13.2932 1.0911 -2.5519 H 0 0 0 0 0 0 -14.2062 -0.8808 -1.4074 H 0 0 0 0 0 0 -15.4734 -0.1230 -2.3345 H 0 0 0 0 0 0 -16.2444 -0.7607 -0.0286 H 0 0 0 0 0 0 -16.4017 0.9539 -0.3164 H 0 0 0 0 0 0 -14.1468 -0.4319 1.2253 H 0 0 0 0 0 0 -15.3817 0.5953 1.9035 H 0 0 0 0 0 0 -13.2083 1.8078 1.6147 H 0 0 0 0 0 0 -14.4969 2.5702 0.7009 H 0 0 0 0 0 0 -13.0878 1.5163 -0.4831 N 0 3 0 0 0 0 -12.4912 0.6998 -0.3406 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03891698 > 29.0691 > 7.73645e-05 > 1 > ZINC03891698-2618 $$$$ ZINC03891704 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.1596 7.8459 11.8464 C 0 0 0 0 0 0 -4.5398 7.1911 10.6289 C 0 0 0 0 0 0 -3.2300 7.5275 10.2325 C 0 0 0 0 0 0 -2.6556 6.9193 9.0990 C 0 0 0 0 0 0 -3.3833 5.9699 8.3486 C 0 0 0 0 0 0 -4.6980 5.6383 8.7507 C 0 0 0 0 0 0 -5.2729 6.2461 9.8838 C 0 0 0 0 0 0 -2.7564 5.3516 7.1694 C 0 0 0 0 0 0 -3.3680 4.4843 6.4435 N 0 0 0 0 0 0 -2.7035 3.9755 5.3784 N 0 0 0 0 0 0 -3.2056 3.0341 4.5651 C 0 0 0 0 0 0 -4.2921 2.4831 4.7306 O 0 0 0 0 0 0 -2.3147 2.6170 3.4297 C 0 0 0 0 0 0 -2.2693 1.2597 3.0473 C 0 0 0 0 0 0 -1.4790 0.8488 1.9579 C 0 0 0 0 0 0 -0.7420 1.7992 1.2204 C 0 0 0 0 0 0 -0.7794 3.1586 1.6006 C 0 0 0 0 0 0 -1.5641 3.5658 2.6982 C 0 0 0 0 0 0 0.0659 1.3660 0.0118 C 0 0 0 0 0 0 -1.8312 0.6332 -1.4246 C 0 0 0 0 0 0 -2.5946 0.9247 -2.7288 C 0 0 0 0 0 0 -1.6775 0.8871 -3.8134 O 0 0 0 0 0 0 -0.6641 1.8775 -3.7178 C 0 0 0 0 0 0 0.1654 1.6163 -2.4467 C 0 0 0 0 0 0 -5.6933 8.7514 11.5567 H 0 0 0 0 0 0 -5.8656 7.1727 12.3338 H 0 0 0 0 0 0 -4.3961 8.1158 12.5767 H 0 0 0 0 0 0 -2.6612 8.2531 10.7964 H 0 0 0 0 0 0 -1.6496 7.1899 8.8129 H 0 0 0 0 0 0 -5.2761 4.9143 8.1934 H 0 0 0 0 0 0 -6.2791 5.9818 10.1769 H 0 0 0 0 0 0 -1.7375 5.6542 6.9226 H 0 0 0 0 0 0 -1.7742 4.3289 5.2202 H 0 0 0 0 0 0 -2.8516 0.5316 3.5979 H 0 0 0 0 0 0 -1.4610 -0.1991 1.6915 H 0 0 0 0 0 0 -0.2152 3.9035 1.0569 H 0 0 0 0 0 0 -1.6053 4.6138 2.9622 H 0 0 0 0 0 0 0.3661 0.3202 0.1048 H 0 0 0 0 0 0 0.9883 1.9500 -0.0013 H 0 0 0 0 0 0 -1.4529 -0.3907 -1.4438 H 0 0 0 0 0 0 -2.5282 0.6962 -0.5879 H 0 0 0 0 0 0 -3.0969 1.8929 -2.6876 H 0 0 0 0 0 0 -3.3677 0.1724 -2.8904 H 0 0 0 0 0 0 -1.1066 2.8752 -3.7068 H 0 0 0 0 0 0 -0.0284 1.8213 -4.6024 H 0 0 0 0 0 0 0.9280 2.3905 -2.3439 H 0 0 0 0 0 0 0.6925 0.6649 -2.5446 H 0 0 0 0 0 0 -0.7021 1.5859 -1.2406 N 0 3 0 0 0 0 -1.1118 2.5053 -1.1415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03891704 > 53.4563 > 7.88259e-05 > 1 > ZINC03891704-2619 $$$$ ZINC03891706 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2279 4.3309 0.1707 C 0 0 0 0 0 0 1.2455 3.5041 0.6830 C 0 0 0 0 0 0 1.0745 2.1056 0.7048 C 0 0 0 0 0 0 -0.1146 1.5215 0.2147 C 0 0 0 0 0 0 -1.1321 2.3603 -0.2980 C 0 0 0 0 0 0 -0.9609 3.7585 -0.3197 C 0 0 0 0 0 0 -0.2647 0.0578 0.2502 C 0 0 0 0 0 0 -1.3207 -0.5333 -0.1839 N 0 0 0 0 0 0 -1.3610 -1.8851 -0.1081 N 0 0 0 0 0 0 -2.4171 -2.6227 -0.4833 C 0 0 0 0 0 0 -3.4845 -2.1551 -0.8751 O 0 0 0 0 0 0 -2.2547 -4.1088 -0.3354 C 0 0 0 0 0 0 -1.0439 -4.7531 -0.6783 C 0 0 0 0 0 0 -0.9331 -6.1550 -0.5852 C 0 0 0 0 0 0 -2.0339 -6.9269 -0.1534 C 0 0 0 0 0 0 -3.2384 -6.2845 0.2030 C 0 0 0 0 0 0 -3.3492 -4.8856 0.0997 C 0 0 0 0 0 0 -1.9309 -8.4393 -0.0957 C 0 0 0 0 0 0 -3.5964 -8.9648 -1.8702 C 0 0 0 0 0 0 -3.7782 -9.5820 -3.2684 C 0 0 0 0 0 0 -3.2878 -10.9154 -3.2466 O 0 0 0 0 0 0 -1.8994 -10.9914 -2.9576 C 0 0 0 0 0 0 -1.6552 -10.4226 -1.5473 C 0 0 0 0 0 0 0.3581 5.4039 0.1543 H 0 0 0 0 0 0 2.1575 3.9445 1.0602 H 0 0 0 0 0 0 1.8659 1.4869 1.1026 H 0 0 0 0 0 0 -2.0522 1.9378 -0.6777 H 0 0 0 0 0 0 -1.7438 4.3916 -0.7124 H 0 0 0 0 0 0 0.5603 -0.5245 0.6637 H 0 0 0 0 0 0 -0.5454 -2.3370 0.2715 H 0 0 0 0 0 0 -0.2019 -4.1762 -1.0361 H 0 0 0 0 0 0 0.0032 -6.6240 -0.8540 H 0 0 0 0 0 0 -4.0932 -6.8524 0.5438 H 0 0 0 0 0 0 -4.2818 -4.3969 0.3525 H 0 0 0 0 0 0 -0.9290 -8.6936 0.2559 H 0 0 0 0 0 0 -2.6269 -8.8441 0.6419 H 0 0 0 0 0 0 -4.2301 -9.4908 -1.1535 H 0 0 0 0 0 0 -3.9408 -7.9301 -1.8955 H 0 0 0 0 0 0 -3.2606 -8.9977 -4.0313 H 0 0 0 0 0 0 -4.8343 -9.5958 -3.5410 H 0 0 0 0 0 0 -1.3235 -10.4504 -3.7107 H 0 0 0 0 0 0 -1.5837 -12.0344 -3.0046 H 0 0 0 0 0 0 -0.5867 -10.4450 -1.3255 H 0 0 0 0 0 0 -2.1448 -11.0596 -0.8077 H 0 0 0 0 0 0 -2.1746 -9.0348 -1.4346 N 0 3 0 0 0 0 -1.6455 -8.4623 -2.0790 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03891706 > 55.7543 > 0.000106121 > 1 > ZINC03891706-2620 $$$$ ZINC03891708 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.0446 1.1124 -0.8432 C 0 0 0 0 0 0 -1.1373 1.4177 -0.1447 C 0 0 0 0 0 0 -1.2468 2.6413 0.5415 C 0 0 0 0 0 0 -0.1826 3.5642 0.5329 C 0 0 0 0 0 0 1.0133 3.2671 -0.1735 C 0 0 0 0 0 0 1.1118 2.0319 -0.8554 C 0 0 0 0 0 0 2.1726 4.1788 -0.2352 C 0 0 0 0 0 0 2.1533 5.3834 0.2122 N 0 0 0 0 0 0 3.2893 6.1147 0.1053 N 0 0 0 0 0 0 3.3818 7.4078 0.4518 C 0 0 0 0 0 0 2.4343 8.0987 0.8197 O 0 0 0 0 0 0 4.7437 8.0227 0.2985 C 0 0 0 0 0 0 5.9121 7.3227 0.6769 C 0 0 0 0 0 0 7.1741 7.9435 0.5849 C 0 0 0 0 0 0 7.2791 9.2720 0.1181 C 0 0 0 0 0 0 6.1161 9.9660 -0.2769 C 0 0 0 0 0 0 4.8565 9.3473 -0.1741 C 0 0 0 0 0 0 8.6303 9.9594 0.0674 C 0 0 0 0 0 0 8.1915 11.7103 1.7826 C 0 0 0 0 0 0 8.5972 12.2219 3.1763 C 0 0 0 0 0 0 9.9941 12.4818 3.1787 O 0 0 0 0 0 0 10.7751 11.3198 2.9405 C 0 0 0 0 0 0 10.4432 10.7790 1.5372 C 0 0 0 0 0 0 -0.3349 4.7209 1.2207 F 0 0 0 0 0 0 0.1313 0.1729 -1.3712 H 0 0 0 0 0 0 -1.9593 0.7157 -0.1331 H 0 0 0 0 0 0 -2.1509 2.8799 1.0822 H 0 0 0 0 0 0 2.0093 1.7785 -1.4010 H 0 0 0 0 0 0 3.0820 3.7912 -0.6968 H 0 0 0 0 0 0 4.0951 5.6404 -0.2669 H 0 0 0 0 0 0 5.8419 6.3152 1.0639 H 0 0 0 0 0 0 8.0523 7.3883 0.8838 H 0 0 0 0 0 0 6.1706 10.9813 -0.6449 H 0 0 0 0 0 0 3.9625 9.8905 -0.4538 H 0 0 0 0 0 0 9.3702 9.2211 -0.2481 H 0 0 0 0 0 0 8.6350 10.7432 -0.6929 H 0 0 0 0 0 0 8.3360 12.5030 1.0460 H 0 0 0 0 0 0 7.1257 11.4778 1.7906 H 0 0 0 0 0 0 8.3422 11.5003 3.9545 H 0 0 0 0 0 0 8.0633 13.1438 3.4106 H 0 0 0 0 0 0 10.5872 10.5701 3.7112 H 0 0 0 0 0 0 11.8317 11.5833 3.0040 H 0 0 0 0 0 0 11.0133 9.8664 1.3543 H 0 0 0 0 0 0 10.7572 11.5041 0.7834 H 0 0 0 0 0 0 8.9878 10.5123 1.3991 N 0 3 0 0 0 0 8.7513 9.7839 2.0598 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03891708 > 60.772 > 9.61126e-05 > 1 > ZINC03891708-2621 $$$$ ZINC03891710 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.7612 3.1578 1.6069 C 0 0 0 0 0 0 -1.5366 3.5852 2.7036 C 0 0 0 0 0 0 -2.3085 2.6551 3.4370 C 0 0 0 0 0 0 -2.2936 1.2962 3.0575 C 0 0 0 0 0 0 -1.5125 0.8652 1.9693 C 0 0 0 0 0 0 -0.7541 1.7970 1.2298 C 0 0 0 0 0 0 0.0453 1.3424 0.0231 C 0 0 0 0 0 0 -1.8659 0.6437 -1.4117 C 0 0 0 0 0 0 -2.6208 0.9437 -2.7189 C 0 0 0 0 0 0 -1.7030 0.8796 -3.8016 O 0 0 0 0 0 0 -0.6686 1.8484 -3.7104 C 0 0 0 0 0 0 0.1531 1.5769 -2.4364 C 0 0 0 0 0 0 -3.1897 3.0942 4.5716 C 0 0 0 0 0 0 -4.2900 2.5712 4.7365 O 0 0 0 0 0 0 -2.6672 4.0251 5.3845 N 0 0 0 0 0 0 -3.3221 4.5473 6.4494 N 0 0 0 0 0 0 -2.6944 5.3986 7.1798 C 0 0 0 0 0 0 -3.3153 6.0249 8.3585 C 0 0 0 0 0 0 -4.6396 5.7170 8.7518 C 0 0 0 0 0 0 -5.2089 6.3325 9.8846 C 0 0 0 0 0 0 -4.4615 7.2594 10.6336 C 0 0 0 0 0 0 -3.1441 7.5711 10.2505 C 0 0 0 0 0 0 -2.5727 6.9567 9.1178 C 0 0 0 0 0 0 -5.0077 7.8508 11.7204 F 0 0 0 0 0 0 -0.1802 3.8886 1.0615 H 0 0 0 0 0 0 -1.5542 4.6344 2.9650 H 0 0 0 0 0 0 -2.8922 0.5825 3.6095 H 0 0 0 0 0 0 -1.5179 -0.1835 1.7054 H 0 0 0 0 0 0 0.3239 0.2911 0.1208 H 0 0 0 0 0 0 0.9796 1.9071 0.0083 H 0 0 0 0 0 0 -1.5101 -0.3884 -1.4240 H 0 0 0 0 0 0 -2.5627 0.7269 -0.5765 H 0 0 0 0 0 0 -3.1020 1.9228 -2.6844 H 0 0 0 0 0 0 -3.4098 0.2073 -2.8773 H 0 0 0 0 0 0 -1.0894 2.8555 -3.7062 H 0 0 0 0 0 0 -0.0329 1.7730 -4.5936 H 0 0 0 0 0 0 0.9322 2.3350 -2.3371 H 0 0 0 0 0 0 0.6596 0.6137 -2.5279 H 0 0 0 0 0 0 -1.7297 4.3565 5.2268 H 0 0 0 0 0 0 -1.6681 5.6800 6.9379 H 0 0 0 0 0 0 -5.2294 5.0064 8.1893 H 0 0 0 0 0 0 -6.2197 6.0953 10.1826 H 0 0 0 0 0 0 -2.5760 8.2833 10.8308 H 0 0 0 0 0 0 -1.5596 7.2088 8.8403 H 0 0 0 0 0 0 -0.7164 1.5725 -1.2313 N 0 3 0 0 0 0 -1.1060 2.5012 -1.1382 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03891710 > 52.536 > 5.18492e-05 > 1 > ZINC03891710-2622 $$$$ ZINC03891740 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.6931 0.3472 3.4100 C 0 0 0 0 0 0 2.2138 0.2159 3.0125 C 0 0 0 0 0 0 0.6857 -0.3718 1.1638 C 0 0 0 0 0 0 0.5297 -0.4729 -0.3644 C 0 0 0 0 0 0 0.8198 0.8066 -1.0100 N 0 0 0 0 0 0 2.1029 1.4022 -0.6390 C 0 0 0 0 0 0 2.2458 1.5127 0.8880 C 0 0 0 0 0 0 -0.0463 1.3987 -1.8700 C 0 0 0 0 0 0 -0.8042 0.6232 -2.7762 C 0 0 0 0 0 0 -1.7164 1.2333 -3.6584 C 0 0 0 0 0 0 -1.8843 2.6382 -3.6571 C 0 0 0 0 0 0 -1.1373 3.4094 -2.7468 C 0 0 0 0 0 0 -0.2232 2.8005 -1.8673 C 0 0 0 0 0 0 -2.7979 3.3031 -4.4782 N 0 0 0 0 0 0 -2.9119 2.9909 -5.7048 C 0 0 0 0 0 0 -3.8430 3.6100 -6.6338 C 0 0 0 0 0 0 -4.0144 3.3330 -7.9662 C 0 0 0 0 0 0 -5.0231 4.1373 -8.5770 C 0 0 0 0 0 0 -5.6135 5.0212 -7.7074 C 0 0 0 0 0 0 -4.9287 4.8751 -6.1058 S 0 0 0 0 0 0 -6.6517 5.9560 -8.0182 N 0 3 0 0 0 0 -7.0688 5.9834 -9.1711 O 0 0 0 0 0 0 -7.0696 6.6784 -7.1207 O 0 5 0 0 0 0 4.1202 1.3095 3.1268 H 0 0 0 0 0 0 3.8026 0.2656 4.4928 H 0 0 0 0 0 0 4.3050 -0.4401 2.9674 H 0 0 0 0 0 0 1.6255 1.0172 3.4644 H 0 0 0 0 0 0 1.8382 -0.7151 3.4417 H 0 0 0 0 0 0 -0.1096 0.2566 1.5702 H 0 0 0 0 0 0 0.5578 -1.3628 1.6027 H 0 0 0 0 0 0 -0.4865 -0.8028 -0.5884 H 0 0 0 0 0 0 1.1965 -1.2347 -0.7724 H 0 0 0 0 0 0 2.8993 0.7763 -1.0457 H 0 0 0 0 0 0 2.2439 2.3802 -1.1019 H 0 0 0 0 0 0 1.5357 2.2482 1.2712 H 0 0 0 0 0 0 3.2427 1.8878 1.1201 H 0 0 0 0 0 0 -0.6928 -0.4496 -2.8178 H 0 0 0 0 0 0 -2.2936 0.6094 -4.3251 H 0 0 0 0 0 0 -1.2713 4.4816 -2.7204 H 0 0 0 0 0 0 0.3143 3.4335 -1.1789 H 0 0 0 0 0 0 -2.2788 2.2108 -6.1381 H 0 0 0 0 0 0 -3.4585 2.5905 -8.5209 H 0 0 0 0 0 0 -5.2854 4.0483 -9.6218 H 0 0 0 0 0 0 2.0077 0.1963 1.5401 N 0 3 0 0 0 0 2.6881 -0.4372 1.1460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 44 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 44 45 1 0 0 0 M CHG 3 21 1 23 -1 44 1 M END > ZINC03891740 > 49.885 > 6.569e-05 > 1 > ZINC03891740-2623 $$$$ ZINC03891955 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.8532 3.6580 0.0628 C 0 0 0 0 0 0 0.9209 2.1449 0.0262 C 0 0 0 0 0 0 -0.2241 1.3797 0.3217 C 0 0 0 0 0 0 -0.1632 -0.0268 0.2869 C 0 0 0 0 0 0 1.0422 -0.6894 -0.0400 C 0 0 0 0 0 0 2.1889 0.0887 -0.3355 C 0 0 0 0 0 0 2.1276 1.4959 -0.3014 C 0 0 0 0 0 0 1.0675 -2.1809 -0.0646 C 0 0 0 0 0 0 0.0689 -2.8770 0.1381 O 0 0 0 0 0 0 2.3190 -2.6788 -0.3049 O 0 0 0 0 0 0 2.3349 -4.0849 -0.3882 N 0 0 0 0 0 0 3.4974 -4.5861 -0.3611 C 0 0 0 0 0 0 4.8252 -3.8463 -0.2170 C 0 0 0 0 0 0 5.6381 -4.3939 0.9739 C 0 0 0 0 0 0 4.5188 -6.5923 0.7754 C 0 0 0 0 0 0 3.6927 -6.0867 -0.4237 C 0 0 0 0 0 0 6.6389 -6.4144 2.0296 C 0 0 0 0 0 0 8.0833 -5.9722 1.9010 C 0 0 0 0 0 0 8.9371 -6.6093 0.9735 C 0 0 0 0 0 0 10.2731 -6.1855 0.8382 C 0 0 0 0 0 0 10.7615 -5.1287 1.6292 C 0 0 0 0 0 0 9.9167 -4.4980 2.5616 C 0 0 0 0 0 0 8.5804 -4.9191 2.7004 C 0 0 0 0 0 0 1.0666 4.0209 1.0684 H 0 0 0 0 0 0 1.5766 4.0996 -0.6232 H 0 0 0 0 0 0 -0.1381 4.0096 -0.2252 H 0 0 0 0 0 0 -1.1554 1.8671 0.5742 H 0 0 0 0 0 0 -1.0537 -0.5973 0.5134 H 0 0 0 0 0 0 3.1262 -0.3773 -0.5984 H 0 0 0 0 0 0 3.0092 2.0771 -0.5314 H 0 0 0 0 0 0 5.3853 -3.9598 -1.1461 H 0 0 0 0 0 0 4.6850 -2.7728 -0.0879 H 0 0 0 0 0 0 5.1396 -4.1254 1.9079 H 0 0 0 0 0 0 6.6077 -3.8940 0.9876 H 0 0 0 0 0 0 3.9383 -6.4721 1.6932 H 0 0 0 0 0 0 4.6952 -7.6632 0.6596 H 0 0 0 0 0 0 2.7197 -6.5829 -0.4411 H 0 0 0 0 0 0 4.1795 -6.3387 -1.3669 H 0 0 0 0 0 0 6.2287 -6.1102 2.9949 H 0 0 0 0 0 0 6.6238 -7.5061 2.0191 H 0 0 0 0 0 0 8.5905 -7.4330 0.3651 H 0 0 0 0 0 0 10.9324 -6.6747 0.1338 H 0 0 0 0 0 0 11.7899 -4.8085 1.5288 H 0 0 0 0 0 0 10.3017 -3.6947 3.1755 H 0 0 0 0 0 0 7.9525 -4.4263 3.4300 H 0 0 0 0 0 0 5.8175 -5.8751 0.9148 N 0 3 2 0 0 0 6.3592 -6.0689 0.0827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 46 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03891955 > 43.2816 > 8.1915e-05 > 1 > 46_S_17_14_15_47 > 46_S_17_14_15_47 > ZINC03891955-2624 $$$$ ZINC03892029 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.0422 -6.1387 0.3813 C 0 0 0 0 0 0 -4.6914 -4.6877 0.6403 C 0 0 0 0 0 0 -5.5228 -3.8935 1.4546 C 0 0 0 0 0 0 -5.1979 -2.5442 1.6949 C 0 0 0 0 0 0 -4.0406 -1.9730 1.1226 C 0 0 0 0 0 0 -3.2100 -2.7754 0.3053 C 0 0 0 0 0 0 -3.5348 -4.1248 0.0651 C 0 0 0 0 0 0 -3.7311 -0.5607 1.3933 C 0 0 0 0 0 0 -2.7043 0.0274 0.8737 N 0 0 0 0 0 0 -2.3658 1.3377 1.1300 N 0 0 0 0 0 0 -1.4141 1.9943 0.2489 C 0 0 2 0 0 0 -1.8867 2.0528 -0.7334 H 0 0 0 0 0 0 -1.9921 3.4940 1.9801 C 0 0 0 0 0 0 -2.6654 2.1475 2.1611 C 0 0 0 0 0 0 -3.3660 1.9000 3.1345 O 0 0 0 0 0 0 -1.2150 4.4954 -0.1790 C 0 0 0 0 0 0 -0.8214 5.8234 0.5024 C 0 0 0 0 0 0 -0.3318 4.2986 -1.4271 C 0 0 0 0 0 0 -0.0860 1.2461 0.1468 C 0 0 0 0 0 0 0.5061 1.0176 -1.1154 C 0 0 0 0 0 0 1.7455 0.3577 -1.2120 C 0 0 0 0 0 0 2.4039 -0.0862 -0.0489 C 0 0 0 0 0 0 1.8121 0.1228 1.2117 C 0 0 0 0 0 0 0.5736 0.7835 1.3105 C 0 0 0 0 0 0 3.7319 -0.8086 -0.1553 C 0 0 0 0 0 0 -5.6825 -6.2212 -0.4974 H 0 0 0 0 0 0 -4.1448 -6.7337 0.2087 H 0 0 0 0 0 0 -5.5706 -6.5704 1.2320 H 0 0 0 0 0 0 -6.4128 -4.3165 1.8992 H 0 0 0 0 0 0 -5.8478 -1.9536 2.3250 H 0 0 0 0 0 0 -2.3157 -2.3676 -0.1429 H 0 0 0 0 0 0 -2.8915 -4.7266 -0.5613 H 0 0 0 0 0 0 -4.4157 -0.0234 2.0501 H 0 0 0 0 0 0 -1.4021 3.7505 2.8607 H 0 0 0 0 0 0 -2.7751 4.2427 1.8528 H 0 0 0 0 0 0 -2.2504 4.5832 -0.5156 H 0 0 0 0 0 0 0.2017 5.7983 0.8812 H 0 0 0 0 0 0 -0.8798 6.6548 -0.2025 H 0 0 0 0 0 0 -1.4765 6.0861 1.3336 H 0 0 0 0 0 0 -0.6897 3.4955 -2.0700 H 0 0 0 0 0 0 -0.3324 5.1958 -2.0489 H 0 0 0 0 0 0 0.7080 4.0921 -1.1674 H 0 0 0 0 0 0 0.0174 1.3260 -2.0284 H 0 0 0 0 0 0 2.1870 0.1809 -2.1837 H 0 0 0 0 0 0 2.3038 -0.2366 2.1060 H 0 0 0 0 0 0 0.1371 0.9080 2.2920 H 0 0 0 0 0 0 3.5700 -1.8823 -0.2568 H 0 0 0 0 0 0 4.2973 -0.4654 -1.0225 H 0 0 0 0 0 0 4.3439 -0.6383 0.7312 H 0 0 0 0 0 0 -1.1326 3.3508 0.7795 N 0 3 2 0 0 0 -0.1787 3.2828 1.1069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 50 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 36 1 0 0 0 16 50 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03892029 > 11_R_10_50_19_12 > 50_R_11_16_13_51 > 40.1667 > 0.000207497 > 1 > 11_R_10_50_19_12 > 50_R_11_16_13_51 > 11_R_10_50_19_12 > 50_R_11_16_13_51 > ZINC03892029-2625 $$$$ ZINC03892069 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0929 1.7008 0.4510 C 0 0 0 0 0 0 1.0737 2.2351 1.0302 C 0 0 0 0 0 0 2.2458 1.4563 1.1030 C 0 0 0 0 0 0 2.2605 0.1380 0.5868 C 0 0 0 0 0 0 1.0792 -0.3957 0.0270 C 0 0 0 0 0 0 -0.0916 0.3841 -0.0465 C 0 0 0 0 0 0 3.4959 -0.7109 0.6614 C 0 0 0 0 0 0 3.4305 -1.9240 0.8454 O 0 0 0 0 0 0 4.6436 -0.0541 0.4411 N 0 0 0 0 0 0 5.8671 -0.6439 0.4442 N 0 0 0 0 0 0 6.9375 0.0374 0.2188 C 0 0 0 0 0 0 7.1518 1.4642 -0.0550 C 0 0 0 0 0 0 6.2619 2.5530 -0.1746 C 0 0 0 0 0 0 6.7999 3.8309 -0.4427 C 0 0 0 0 0 0 8.1950 4.0124 -0.5876 C 0 0 0 0 0 0 9.0803 2.9197 -0.4683 C 0 0 0 0 0 0 8.5288 1.6500 -0.2009 C 0 0 0 0 0 0 9.1898 0.4141 -0.0422 N 0 0 0 0 0 0 8.2974 -0.5577 0.2116 C 0 0 0 0 0 0 8.5860 -1.7331 0.4296 O 0 0 0 0 0 0 10.6301 0.1884 -0.1783 C 0 0 0 0 0 0 11.2171 -1.2001 1.8327 C 0 0 0 0 0 0 12.4674 -1.3561 2.6929 C 0 0 0 0 0 0 13.5793 -0.8321 1.7878 C 0 0 0 0 0 0 12.8975 0.1978 0.8741 C 0 0 0 0 0 0 -0.9943 2.2952 0.3997 H 0 0 0 0 0 0 1.0614 3.2395 1.4291 H 0 0 0 0 0 0 3.1203 1.8752 1.5780 H 0 0 0 0 0 0 1.0711 -1.4105 -0.3479 H 0 0 0 0 0 0 -0.9909 -0.0319 -0.4787 H 0 0 0 0 0 0 4.5978 0.9281 0.2321 H 0 0 0 0 0 0 5.1934 2.4463 -0.0734 H 0 0 0 0 0 0 6.1383 4.6813 -0.5424 H 0 0 0 0 0 0 8.5824 5.0007 -0.7972 H 0 0 0 0 0 0 10.1408 3.0831 -0.5899 H 0 0 0 0 0 0 10.7860 -0.6982 -0.7980 H 0 0 0 0 0 0 11.0439 1.0083 -0.7655 H 0 0 0 0 0 0 10.3059 -1.1688 2.4326 H 0 0 0 0 0 0 11.1382 -2.0513 1.1525 H 0 0 0 0 0 0 12.6327 -2.3862 3.0147 H 0 0 0 0 0 0 12.3892 -0.7394 3.5902 H 0 0 0 0 0 0 13.9802 -1.6513 1.1874 H 0 0 0 0 0 0 14.4121 -0.4100 2.3535 H 0 0 0 0 0 0 13.1925 0.0236 -0.1629 H 0 0 0 0 0 0 13.1989 1.2147 1.1317 H 0 0 0 0 0 0 11.4320 0.0511 1.0678 N 0 3 0 0 0 0 11.1563 0.8023 1.6848 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03892069 > 101.289 > 6.28646e-05 > 1 > ZINC03892069-2626 $$$$ ZINC03892070 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.1236 -4.8366 0.0851 C 0 0 0 0 0 0 -2.1994 -4.2304 -0.5904 C 0 0 0 0 0 0 -2.3106 -2.8266 -0.6213 C 0 0 0 0 0 0 -1.3436 -2.0160 0.0134 C 0 0 0 0 0 0 -0.2732 -2.6345 0.7045 C 0 0 0 0 0 0 -0.1630 -4.0391 0.7353 C 0 0 0 0 0 0 -1.4893 -0.5211 -0.0221 C 0 0 0 0 0 0 -2.5934 0.0136 -0.1035 O 0 0 0 0 0 0 -0.3389 0.1655 -0.0262 N 0 0 0 0 0 0 -0.2567 1.5231 -0.0844 N 0 0 0 0 0 0 0.8960 2.0986 -0.0399 C 0 0 0 0 0 0 1.1447 3.5281 -0.1071 C 0 0 0 0 0 0 0.2505 4.6056 -0.2306 C 0 0 0 0 0 0 0.7907 5.9105 -0.2674 C 0 0 0 0 0 0 2.1897 6.1156 -0.1826 C 0 0 0 0 0 0 3.0770 5.0224 -0.0583 C 0 0 0 0 0 0 2.5209 3.7273 -0.0221 C 0 0 0 0 0 0 3.1633 2.4770 0.0954 N 0 0 0 0 0 0 2.2498 1.4876 0.1075 C 0 0 0 0 0 0 2.4971 0.2897 0.2627 O 0 0 0 0 0 0 4.6086 2.2754 0.1880 C 0 0 0 0 0 0 4.8308 0.8864 2.2630 C 0 0 0 0 0 0 5.9169 0.7110 3.3199 C 0 0 0 0 0 0 7.1737 1.2137 2.6132 C 0 0 0 0 0 0 6.6726 2.2527 1.5983 C 0 0 0 0 0 0 -1.0426 -5.9141 0.1116 H 0 0 0 0 0 0 -2.9439 -4.8414 -1.0810 H 0 0 0 0 0 0 -3.1450 -2.3678 -1.1348 H 0 0 0 0 0 0 0.4648 -2.0441 1.2268 H 0 0 0 0 0 0 0.6534 -4.5092 1.2644 H 0 0 0 0 0 0 0.5396 -0.3386 0.0047 H 0 0 0 0 0 0 -0.8167 4.4394 -0.2970 H 0 0 0 0 0 0 0.1280 6.7601 -0.3649 H 0 0 0 0 0 0 2.5783 7.1246 -0.2187 H 0 0 0 0 0 0 4.1399 5.2047 -0.0030 H 0 0 0 0 0 0 4.8810 1.4024 -0.4103 H 0 0 0 0 0 0 5.0945 3.1147 -0.3112 H 0 0 0 0 0 0 3.8312 0.9348 2.6983 H 0 0 0 0 0 0 4.8536 0.0364 1.5772 H 0 0 0 0 0 0 6.0090 -0.3207 3.6650 H 0 0 0 0 0 0 5.7012 1.3316 4.1917 H 0 0 0 0 0 0 7.6560 0.3864 2.0885 H 0 0 0 0 0 0 7.9071 1.6236 3.3104 H 0 0 0 0 0 0 7.1320 2.0708 0.6242 H 0 0 0 0 0 0 6.9450 3.2650 1.9023 H 0 0 0 0 0 0 5.1931 2.1316 1.5472 N 0 3 0 0 0 0 4.8335 2.8916 2.1087 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03892070 > 96.2499 > 0.000111102 > 1 > ZINC03892070-2627 $$$$ ZINC03892073 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8465 1.1011 1.6560 C 0 0 0 0 0 0 2.8536 1.6703 2.4591 C 0 0 0 0 0 0 2.9216 3.0678 2.6218 C 0 0 0 0 0 0 1.9815 3.9001 1.9789 C 0 0 0 0 0 0 2.0446 5.2995 2.1350 C 0 0 0 0 0 0 1.1037 6.1337 1.4896 C 0 0 0 0 0 0 0.0816 5.5553 0.7088 C 0 0 0 0 0 0 0.0153 4.1575 0.5472 C 0 0 0 0 0 0 0.9647 3.3267 1.1757 C 0 0 0 0 0 0 0.9022 1.9272 1.0161 C 0 0 0 0 0 0 1.1681 7.5985 1.6299 C 0 0 0 0 0 0 2.1981 8.3278 1.3601 N 0 0 0 0 0 0 3.2988 7.7616 0.8050 N 0 0 0 0 0 0 4.4002 8.4562 0.4899 C 0 0 0 0 0 0 4.5446 9.6624 0.6920 O 0 0 0 0 0 0 5.5577 7.7168 -0.1677 C 0 0 0 0 0 0 7.2339 8.7747 -1.6684 C 0 0 0 0 0 0 8.5317 9.5958 -1.7997 C 0 0 0 0 0 0 9.7994 8.7553 -1.5650 C 0 0 0 0 0 0 10.0434 8.3635 -0.1009 C 0 0 0 0 0 0 8.8606 7.6483 0.5737 C 0 0 0 0 0 0 7.6676 8.5878 0.8344 C 0 0 0 0 0 0 1.7924 0.0281 1.5368 H 0 0 0 0 0 0 3.5697 1.0312 2.9563 H 0 0 0 0 0 0 3.6932 3.4899 3.2488 H 0 0 0 0 0 0 2.8065 5.7352 2.7655 H 0 0 0 0 0 0 -0.6544 6.1800 0.2215 H 0 0 0 0 0 0 -0.7702 3.7262 -0.0573 H 0 0 0 0 0 0 0.1283 1.4788 0.4093 H 0 0 0 0 0 0 0.2651 8.1011 1.9798 H 0 0 0 0 0 0 3.2134 6.7720 0.6118 H 0 0 0 0 0 0 5.8310 6.8294 0.4055 H 0 0 0 0 0 0 5.2182 7.3782 -1.1480 H 0 0 0 0 0 0 7.3914 7.7779 -2.0845 H 0 0 0 0 0 0 6.4610 9.2373 -2.2853 H 0 0 0 0 0 0 8.5190 10.4880 -1.1715 H 0 0 0 0 0 0 8.5837 9.9695 -2.8242 H 0 0 0 0 0 0 10.6657 9.3209 -1.9143 H 0 0 0 0 0 0 9.7741 7.8592 -2.1878 H 0 0 0 0 0 0 10.3200 9.2485 0.4753 H 0 0 0 0 0 0 10.9190 7.7123 -0.0618 H 0 0 0 0 0 0 9.2161 7.2833 1.5392 H 0 0 0 0 0 0 8.5643 6.7570 0.0185 H 0 0 0 0 0 0 8.0292 9.5925 1.0598 H 0 0 0 0 0 0 7.1478 8.2758 1.7424 H 0 0 0 0 0 0 6.6900 8.6705 -0.2867 N 0 3 0 0 0 0 6.1870 9.5407 -0.1036 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03892073 > 37.426 > 7.73926e-05 > 1 > ZINC03892073-2628 $$$$ ZINC03892074 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.5063 1.0966 -0.9616 C 0 0 0 0 0 0 -1.6003 1.8113 -0.4367 C 0 0 0 0 0 0 -1.4380 3.1484 -0.0245 C 0 0 0 0 0 0 -0.1791 3.7751 -0.1365 C 0 0 0 0 0 0 -0.0105 5.1134 0.2746 C 0 0 0 0 0 0 1.2478 5.7451 0.1645 C 0 0 0 0 0 0 2.3406 5.0188 -0.3640 C 0 0 0 0 0 0 2.1779 3.6818 -0.7760 C 0 0 0 0 0 0 0.9209 3.0555 -0.6646 C 0 0 0 0 0 0 0.7529 1.7172 -1.0757 C 0 0 0 0 0 0 1.3889 7.1429 0.6026 C 0 0 0 0 0 0 2.5060 7.7765 0.5255 N 0 0 0 0 0 0 2.5358 9.0591 0.9536 N 0 0 0 0 0 0 3.6491 9.8058 0.9234 C 0 0 0 0 0 0 4.7430 9.4072 0.5213 O 0 0 0 0 0 0 3.5740 11.2441 1.4186 C 0 0 0 0 0 0 5.5017 12.5407 2.3052 C 0 0 0 0 0 0 6.7524 13.3890 2.0018 C 0 0 0 0 0 0 6.4139 14.8404 1.6181 C 0 0 0 0 0 0 5.8045 15.0050 0.2188 C 0 0 0 0 0 0 4.5623 14.1364 -0.0422 C 0 0 0 0 0 0 4.8994 12.6382 -0.1678 C 0 0 0 0 0 0 -0.6328 0.0708 -1.2773 H 0 0 0 0 0 0 -2.5652 1.3322 -0.3504 H 0 0 0 0 0 0 -2.2853 3.6852 0.3765 H 0 0 0 0 0 0 -0.8561 5.6528 0.6761 H 0 0 0 0 0 0 3.3138 5.4795 -0.4580 H 0 0 0 0 0 0 3.0222 3.1401 -1.1774 H 0 0 0 0 0 0 1.5858 1.1599 -1.4797 H 0 0 0 0 0 0 0.5020 7.6373 1.0028 H 0 0 0 0 0 0 1.6579 9.4192 1.3008 H 0 0 0 0 0 0 2.7418 11.7760 0.9545 H 0 0 0 0 0 0 3.3824 11.2131 2.4925 H 0 0 0 0 0 0 4.7643 13.1541 2.8263 H 0 0 0 0 0 0 5.7761 11.7466 3.0022 H 0 0 0 0 0 0 7.3988 12.9175 1.2598 H 0 0 0 0 0 0 7.3506 13.4330 2.9140 H 0 0 0 0 0 0 7.3267 15.4379 1.6636 H 0 0 0 0 0 0 5.7487 15.2787 2.3644 H 0 0 0 0 0 0 6.5643 14.8041 -0.5390 H 0 0 0 0 0 0 5.5366 16.0547 0.0829 H 0 0 0 0 0 0 4.1370 14.4641 -0.9928 H 0 0 0 0 0 0 3.7847 14.3189 0.7010 H 0 0 0 0 0 0 5.8813 12.5165 -0.6282 H 0 0 0 0 0 0 4.2094 12.1657 -0.8697 H 0 0 0 0 0 0 4.8781 11.8899 1.1204 N 0 3 0 0 0 0 5.4300 11.0533 0.9219 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03892074 > 33.4125 > 0.000102307 > 1 > ZINC03892074-2629 $$$$ ZINC03892077 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.9779 5.3901 -2.8514 C 0 0 0 0 0 0 -6.9911 3.9947 -2.6745 C 0 0 0 0 0 0 -5.8056 3.3167 -2.3299 C 0 0 0 0 0 0 -4.5903 4.0181 -2.1570 C 0 0 0 0 0 0 -4.5939 5.4202 -2.3399 C 0 0 0 0 0 0 -5.7771 6.1032 -2.6838 C 0 0 0 0 0 0 -3.3504 3.3039 -1.7964 C 0 0 0 0 0 0 -2.1181 3.6418 -2.3990 C 0 0 0 0 0 0 -0.9341 2.9586 -2.0590 C 0 0 0 0 0 0 -0.9599 1.9225 -1.1000 C 0 0 0 0 0 0 -2.1871 1.5679 -0.5058 C 0 0 0 0 0 0 -3.3671 2.2570 -0.8478 C 0 0 0 0 0 0 0.2646 1.1924 -0.7278 C 0 0 0 0 0 0 1.3625 1.7316 -0.3162 N 0 0 0 0 0 0 1.4181 3.0677 -0.0915 N 0 0 0 0 0 0 2.5245 3.6896 0.3374 C 0 0 0 0 0 0 3.6074 3.1334 0.5267 O 0 0 0 0 0 0 2.4559 5.1854 0.6156 C 0 0 0 0 0 0 3.7068 5.7403 2.6905 C 0 0 0 0 0 0 5.1098 5.7789 3.3152 C 0 0 0 0 0 0 6.0550 7.1836 2.6771 S 0 0 0 0 0 0 5.9176 6.8198 0.9101 C 0 0 0 0 0 0 4.4447 6.6852 0.4918 C 0 0 0 0 0 0 -7.8871 5.9113 -3.1166 H 0 0 0 0 0 0 -7.9109 3.4428 -2.8064 H 0 0 0 0 0 0 -5.8345 2.2435 -2.2094 H 0 0 0 0 0 0 -3.6842 5.9864 -2.2089 H 0 0 0 0 0 0 -5.7651 7.1752 -2.8189 H 0 0 0 0 0 0 -2.0855 4.4178 -3.1506 H 0 0 0 0 0 0 -0.0109 3.2158 -2.5588 H 0 0 0 0 0 0 -2.2327 0.7688 0.2212 H 0 0 0 0 0 0 -4.2966 1.9772 -0.3721 H 0 0 0 0 0 0 0.2285 0.1041 -0.7982 H 0 0 0 0 0 0 0.5452 3.5575 -0.2403 H 0 0 0 0 0 0 2.2696 5.6994 -0.3286 H 0 0 0 0 0 0 1.6192 5.4125 1.2786 H 0 0 0 0 0 0 3.1544 6.6457 2.9487 H 0 0 0 0 0 0 3.1593 4.9033 3.1284 H 0 0 0 0 0 0 5.6539 4.8543 3.1144 H 0 0 0 0 0 0 5.0400 5.8715 4.4005 H 0 0 0 0 0 0 6.4736 5.9078 0.6856 H 0 0 0 0 0 0 6.3989 7.6248 0.3519 H 0 0 0 0 0 0 4.4133 6.4971 -0.5829 H 0 0 0 0 0 0 3.9161 7.6249 0.6621 H 0 0 0 0 0 0 3.7576 5.5794 1.2118 N 0 3 0 0 0 0 4.2939 4.7269 1.0422 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03892077 > 24.7556 > 0.000102792 > 1 > ZINC03892077-2630 $$$$ ZINC03892078 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.2242 3.4853 -0.4465 C 0 0 0 0 0 0 -1.2875 2.2061 0.1355 C 0 0 0 0 0 0 -0.1159 1.4365 0.2748 C 0 0 0 0 0 0 1.1345 1.9302 -0.1623 C 0 0 0 0 0 0 1.1811 3.2175 -0.7446 C 0 0 0 0 0 0 0.0124 3.9909 -0.8873 C 0 0 0 0 0 0 2.3600 1.1222 -0.0143 C 0 0 0 0 0 0 2.3530 -0.2623 -0.2923 C 0 0 0 0 0 0 3.5215 -1.0365 -0.1521 C 0 0 0 0 0 0 4.7292 -0.4386 0.2728 C 0 0 0 0 0 0 4.7425 0.9439 0.5524 C 0 0 0 0 0 0 3.5708 1.7129 0.4092 C 0 0 0 0 0 0 5.9674 -1.2185 0.4301 C 0 0 0 0 0 0 6.0167 -2.4821 0.1926 N 0 0 0 0 0 0 7.2010 -3.1120 0.3653 N 0 0 0 0 0 0 7.3600 -4.4243 0.1420 C 0 0 0 0 0 0 6.4636 -5.1788 -0.2398 O 0 0 0 0 0 0 8.7340 -5.0415 0.3690 C 0 0 0 0 0 0 8.6152 -7.3223 1.3552 C 0 0 0 0 0 0 8.1141 -8.7526 1.1026 C 0 0 0 0 0 0 9.1763 -9.6015 -0.0910 S 0 0 0 0 0 0 9.0657 -8.4075 -1.4460 C 0 0 0 0 0 0 9.4810 -7.0050 -0.9741 C 0 0 0 0 0 0 -2.1220 4.0773 -0.5547 H 0 0 0 0 0 0 -2.2351 1.8155 0.4775 H 0 0 0 0 0 0 -0.1818 0.4603 0.7323 H 0 0 0 0 0 0 2.1202 3.6180 -1.0972 H 0 0 0 0 0 0 0.0645 4.9719 -1.3372 H 0 0 0 0 0 0 1.4426 -0.7382 -0.6275 H 0 0 0 0 0 0 3.4789 -2.0928 -0.3769 H 0 0 0 0 0 0 5.6494 1.4304 0.8816 H 0 0 0 0 0 0 3.6006 2.7687 0.6377 H 0 0 0 0 0 0 6.8602 -0.6845 0.7602 H 0 0 0 0 0 0 7.9618 -2.5230 0.6744 H 0 0 0 0 0 0 9.4445 -4.5722 -0.3135 H 0 0 0 0 0 0 9.0753 -4.8334 1.3845 H 0 0 0 0 0 0 9.6209 -7.3445 1.7791 H 0 0 0 0 0 0 7.9689 -6.8601 2.1038 H 0 0 0 0 0 0 7.0866 -8.7486 0.7345 H 0 0 0 0 0 0 8.1111 -9.3239 2.0326 H 0 0 0 0 0 0 8.0480 -8.4028 -1.8404 H 0 0 0 0 0 0 9.7140 -8.7427 -2.2575 H 0 0 0 0 0 0 9.4273 -6.3289 -1.8294 H 0 0 0 0 0 0 10.5210 -7.0106 -0.6425 H 0 0 0 0 0 0 8.6038 -6.4990 0.1157 N 0 3 0 0 0 0 7.6443 -6.5288 -0.2342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03892078 > 20.3301 > 8.26421e-05 > 1 > ZINC03892078-2631 $$$$ ZINC03892079 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.9760 7.9710 2.3709 C 0 0 0 0 0 0 0.9636 6.8573 3.2288 C 0 0 0 0 0 0 -0.1797 6.0395 3.3071 C 0 0 0 0 0 0 -1.3296 6.3188 2.5244 C 0 0 0 0 0 0 -1.3091 7.4586 1.6747 C 0 0 0 0 0 0 -0.1597 8.2721 1.5980 C 0 0 0 0 0 0 -2.4409 7.7940 0.9055 C 0 0 0 0 0 0 -3.6024 7.0064 0.9771 C 0 0 0 0 0 0 -3.6303 5.8708 1.8059 C 0 0 0 0 0 0 -2.5009 5.5071 2.5705 C 0 0 0 0 0 0 -2.6083 4.2696 3.3716 C 0 0 0 0 0 0 -1.9103 3.2016 3.1769 N 0 0 0 0 0 0 -1.0294 3.1637 2.1457 N 0 0 0 0 0 0 -0.2366 2.1152 1.8907 C 0 0 0 0 0 0 -0.2231 1.0782 2.5526 O 0 0 0 0 0 0 0.7196 2.2108 0.7088 C 0 0 0 0 0 0 0.5390 -0.0036 -0.4125 C 0 0 0 0 0 0 1.0372 -1.4628 -0.4509 C 0 0 0 0 0 0 1.0335 -2.2139 0.8966 C 0 0 0 0 0 0 1.9729 -1.6943 2.0083 C 0 0 0 0 0 0 3.3853 -1.2677 1.5545 C 0 0 0 0 0 0 3.5803 0.2534 1.3740 C 0 0 0 0 0 0 2.7954 0.8946 0.2156 C 0 0 0 0 0 0 1.8490 8.6065 2.3186 H 0 0 0 0 0 0 1.8279 6.6404 3.8407 H 0 0 0 0 0 0 -0.1590 5.2054 3.9938 H 0 0 0 0 0 0 -0.1471 9.1411 0.9550 H 0 0 0 0 0 0 -2.4296 8.6666 0.2672 H 0 0 0 0 0 0 -4.4735 7.2752 0.3957 H 0 0 0 0 0 0 -4.5296 5.2712 1.8434 H 0 0 0 0 0 0 -3.3487 4.2600 4.1728 H 0 0 0 0 0 0 -0.9929 4.0093 1.5905 H 0 0 0 0 0 0 1.4667 2.9578 0.9802 H 0 0 0 0 0 0 0.2061 2.5698 -0.1845 H 0 0 0 0 0 0 -0.5039 -0.0029 -0.0894 H 0 0 0 0 0 0 0.5482 0.4104 -1.4222 H 0 0 0 0 0 0 2.0175 -1.5394 -0.9198 H 0 0 0 0 0 0 0.3801 -2.0116 -1.1283 H 0 0 0 0 0 0 1.3083 -3.2502 0.6895 H 0 0 0 0 0 0 0.0157 -2.2667 1.2882 H 0 0 0 0 0 0 2.0840 -2.5095 2.7269 H 0 0 0 0 0 0 1.4983 -0.9051 2.5909 H 0 0 0 0 0 0 3.6969 -1.8173 0.6650 H 0 0 0 0 0 0 4.0859 -1.5850 2.3299 H 0 0 0 0 0 0 4.6431 0.4320 1.2002 H 0 0 0 0 0 0 3.3545 0.7671 2.3106 H 0 0 0 0 0 0 3.0408 0.4034 -0.7263 H 0 0 0 0 0 0 3.1493 1.9178 0.0823 H 0 0 0 0 0 0 1.3330 0.8747 0.4871 N 0 3 0 0 0 0 1.2149 0.4502 1.4059 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03892079 > 43.9986 > 9.9345e-05 > 1 > ZINC03892079-2632 $$$$ ZINC03892080 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.1208 4.6399 7.0896 C 0 0 0 0 0 0 -3.2807 3.7708 6.3747 C 0 0 0 0 0 0 -2.6547 4.2057 5.1909 C 0 0 0 0 0 0 -2.8586 5.5183 4.6874 C 0 0 0 0 0 0 -3.6996 6.3900 5.4378 C 0 0 0 0 0 0 -4.3263 5.9486 6.6220 C 0 0 0 0 0 0 -3.9180 7.7160 5.0176 C 0 0 0 0 0 0 -3.2988 8.1979 3.8548 C 0 0 0 0 0 0 -2.4702 7.3490 3.1021 C 0 0 0 0 0 0 -2.2483 6.0070 3.4883 C 0 0 0 0 0 0 -1.3757 5.2321 2.5787 C 0 0 0 0 0 0 -1.5196 3.9752 2.3485 N 0 0 0 0 0 0 -0.6647 3.3864 1.4816 N 0 0 0 0 0 0 -0.7153 2.0776 1.1944 C 0 0 0 0 0 0 -1.5270 1.2929 1.6836 O 0 0 0 0 0 0 0.2880 1.5141 0.1968 C 0 0 0 0 0 0 0.0562 -0.5885 -1.1055 C 0 0 0 0 0 0 -0.1831 -2.1116 -1.0886 C 0 0 0 0 0 0 -1.4747 -2.5822 -0.3920 C 0 0 0 0 0 0 -1.5929 -2.3111 1.1221 C 0 0 0 0 0 0 -0.3220 -2.6013 1.9468 C 0 0 0 0 0 0 0.5150 -1.3571 2.3103 C 0 0 0 0 0 0 1.1964 -0.6220 1.1390 C 0 0 0 0 0 0 -4.6020 4.3070 7.9982 H 0 0 0 0 0 0 -3.1142 2.7663 6.7363 H 0 0 0 0 0 0 -2.0124 3.4975 4.6953 H 0 0 0 0 0 0 -4.9666 6.6148 7.1825 H 0 0 0 0 0 0 -4.5563 8.3733 5.5911 H 0 0 0 0 0 0 -3.4645 9.2181 3.5388 H 0 0 0 0 0 0 -2.0156 7.7435 2.2044 H 0 0 0 0 0 0 -0.5922 5.7887 2.0616 H 0 0 0 0 0 0 0.0138 4.0031 1.0573 H 0 0 0 0 0 0 1.2943 1.8837 0.3977 H 0 0 0 0 0 0 0.0056 1.8950 -0.7859 H 0 0 0 0 0 0 -0.7778 -0.1142 -1.6263 H 0 0 0 0 0 0 0.9505 -0.3731 -1.6931 H 0 0 0 0 0 0 0.6776 -2.6491 -0.6924 H 0 0 0 0 0 0 -0.2406 -2.4418 -2.1276 H 0 0 0 0 0 0 -1.5522 -3.6608 -0.5437 H 0 0 0 0 0 0 -2.3459 -2.1637 -0.8995 H 0 0 0 0 0 0 -2.3911 -2.9567 1.4954 H 0 0 0 0 0 0 -1.9632 -1.3048 1.3171 H 0 0 0 0 0 0 0.2914 -3.3694 1.4735 H 0 0 0 0 0 0 -0.6414 -3.0510 2.8894 H 0 0 0 0 0 0 1.2957 -1.6781 3.0025 H 0 0 0 0 0 0 -0.0988 -0.6609 2.8851 H 0 0 0 0 0 0 1.8601 -1.2932 0.5934 H 0 0 0 0 0 0 1.8614 0.1259 1.5731 H 0 0 0 0 0 0 0.2020 0.0291 0.2393 N 0 3 0 0 0 0 -0.6929 -0.0945 0.7133 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03892080 > 45.1214 > 6.7108e-05 > 1 > ZINC03892080-2633 $$$$ ZINC03892131 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.0831 5.1803 3.0748 C 0 0 0 0 0 0 -0.0600 5.8156 2.5590 C 0 0 0 0 0 0 -0.2853 5.8437 1.1696 C 0 0 0 0 0 0 0.6272 5.2322 0.2716 C 0 0 0 0 0 0 1.7878 4.6090 0.8064 C 0 0 0 0 0 0 2.0063 4.5811 2.1994 C 0 0 0 0 0 0 2.7384 4.0194 -0.0502 C 0 0 0 0 0 0 2.5490 4.0482 -1.4423 C 0 0 0 0 0 0 1.3996 4.6524 -1.9817 C 0 0 0 0 0 0 0.4263 5.2325 -1.1400 C 0 0 0 0 0 0 -0.7717 5.7976 -1.7960 C 0 0 0 0 0 0 -1.9723 5.3452 -1.6555 N 0 0 0 0 0 0 -2.1818 4.2486 -0.8847 N 0 0 0 0 0 0 -3.3941 3.7276 -0.6580 C 0 0 0 0 0 0 -4.4432 4.1736 -1.1239 O 0 0 0 0 0 0 -3.4945 2.5030 0.2408 C 0 0 0 0 0 0 -5.5128 1.8545 1.5379 C 0 0 0 0 0 0 -6.8952 1.1728 1.5441 C 0 0 0 0 0 0 -6.8064 -0.3626 1.5976 C 0 0 0 0 0 0 -6.3442 -1.0210 0.2901 C 0 0 0 0 0 0 -5.0132 -0.4812 -0.2600 C 0 0 0 0 0 0 -5.1353 0.9516 -0.8136 C 0 0 0 0 0 0 1.2632 5.1682 4.1408 H 0 0 0 0 0 0 -0.7566 6.2973 3.2308 H 0 0 0 0 0 0 -1.1636 6.3603 0.8098 H 0 0 0 0 0 0 2.8915 4.1108 2.6044 H 0 0 0 0 0 0 3.6265 3.5546 0.3553 H 0 0 0 0 0 0 3.2877 3.6067 -2.0967 H 0 0 0 0 0 0 1.2655 4.6589 -3.0549 H 0 0 0 0 0 0 -0.6179 6.6479 -2.4620 H 0 0 0 0 0 0 -1.3458 3.8612 -0.4654 H 0 0 0 0 0 0 -2.7902 1.7296 -0.0703 H 0 0 0 0 0 0 -3.2131 2.8118 1.2490 H 0 0 0 0 0 0 -4.8334 1.3041 2.1915 H 0 0 0 0 0 0 -5.6091 2.8494 1.9767 H 0 0 0 0 0 0 -7.5236 1.5105 0.7184 H 0 0 0 0 0 0 -7.4168 1.4925 2.4484 H 0 0 0 0 0 0 -7.7904 -0.7630 1.8503 H 0 0 0 0 0 0 -6.1542 -0.6707 2.4168 H 0 0 0 0 0 0 -7.1254 -0.9245 -0.4663 H 0 0 0 0 0 0 -6.2455 -2.0946 0.4632 H 0 0 0 0 0 0 -4.7195 -1.1340 -1.0843 H 0 0 0 0 0 0 -4.2128 -0.5670 0.4765 H 0 0 0 0 0 0 -6.1227 1.0954 -1.2555 H 0 0 0 0 0 0 -4.4425 1.0816 -1.6474 H 0 0 0 0 0 0 -4.8994 2.0249 0.1924 N 0 3 0 0 0 0 -5.3352 2.8483 -0.2267 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03892131 > 42.318 > 7.37161e-05 > 1 > ZINC03892131-2634 $$$$ ZINC03892132 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.9562 -5.2711 0.8550 C 0 0 0 0 0 0 -2.3811 -4.0783 0.2476 C 0 0 0 0 0 0 -1.4486 -3.0691 -0.0596 C 0 0 0 0 0 0 -0.0686 -3.2238 0.2396 C 0 0 0 0 0 0 0.3443 -4.4490 0.8381 C 0 0 0 0 0 0 -0.5943 -5.4560 1.1462 C 0 0 0 0 0 0 1.7017 -4.6857 1.1282 C 0 0 0 0 0 0 2.6677 -3.7162 0.8202 C 0 0 0 0 0 0 2.2752 -2.5012 0.2341 C 0 0 0 0 0 0 0.9174 -2.2273 -0.0497 C 0 0 0 0 0 0 0.6586 -0.8946 -0.6380 C 0 0 0 0 0 0 -0.4004 -0.2039 -0.4032 N 0 0 0 0 0 0 -0.5092 1.0102 -0.9887 N 0 0 0 0 0 0 -1.5922 1.7870 -0.8429 C 0 0 0 0 0 0 -2.5964 1.4672 -0.2054 O 0 0 0 0 0 0 -1.6004 3.1573 -1.5073 C 0 0 0 0 0 0 -3.6439 4.4261 -2.1371 C 0 0 0 0 0 0 -4.7965 5.3467 -1.6901 C 0 0 0 0 0 0 -4.3660 6.8165 -1.5390 C 0 0 0 0 0 0 -3.4900 7.1017 -0.3111 C 0 0 0 0 0 0 -2.2346 6.2196 -0.2044 C 0 0 0 0 0 0 -2.5638 4.7557 0.1460 C 0 0 0 0 0 0 -2.6712 -6.0464 1.0910 H 0 0 0 0 0 0 -3.4265 -3.9370 0.0141 H 0 0 0 0 0 0 -1.8335 -2.1838 -0.5371 H 0 0 0 0 0 0 -0.2735 -6.3807 1.6043 H 0 0 0 0 0 0 2.0097 -5.6176 1.5811 H 0 0 0 0 0 0 3.7093 -3.9045 1.0387 H 0 0 0 0 0 0 3.0392 -1.7679 0.0182 H 0 0 0 0 0 0 1.4402 -0.4833 -1.2791 H 0 0 0 0 0 0 0.2866 1.2969 -1.5413 H 0 0 0 0 0 0 -0.6854 3.7082 -1.2834 H 0 0 0 0 0 0 -1.6302 2.9994 -2.5867 H 0 0 0 0 0 0 -3.0139 4.9549 -2.8548 H 0 0 0 0 0 0 -4.0631 3.5752 -2.6775 H 0 0 0 0 0 0 -5.2912 4.9784 -0.7899 H 0 0 0 0 0 0 -5.5622 5.3185 -2.4678 H 0 0 0 0 0 0 -5.2603 7.4393 -1.4704 H 0 0 0 0 0 0 -3.8544 7.1508 -2.4434 H 0 0 0 0 0 0 -4.0883 7.0080 0.5972 H 0 0 0 0 0 0 -3.1839 8.1493 -0.3443 H 0 0 0 0 0 0 -1.6248 6.6276 0.6040 H 0 0 0 0 0 0 -1.6163 6.2957 -1.1001 H 0 0 0 0 0 0 -3.4371 4.7183 0.7994 H 0 0 0 0 0 0 -1.7561 4.3332 0.7469 H 0 0 0 0 0 0 -2.8095 3.8782 -1.0329 N 0 3 0 0 0 0 -3.3247 3.0877 -0.6410 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03892132 > 43.3364 > 9.60235e-05 > 1 > ZINC03892132-2635 $$$$ ZINC03892638 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -2.6364 9.6893 -6.9971 C 0 0 0 0 0 0 -2.0192 8.9656 -5.7764 C 0 0 0 0 0 0 -0.9122 8.0455 -6.3354 C 0 0 0 0 0 0 -3.1539 8.1198 -5.1582 C 0 0 0 0 0 0 -1.4333 9.9439 -4.7231 C 0 0 0 0 0 0 -1.4962 11.3460 -4.9381 C 0 0 0 0 0 0 -0.9764 12.2588 -4.0051 C 0 0 0 0 0 0 -0.3772 11.7901 -2.8284 C 0 0 0 0 0 0 -0.3007 10.4088 -2.5891 C 0 0 0 0 0 0 -0.8225 9.4739 -3.5216 C 0 0 0 0 0 0 -0.7546 8.1130 -3.3046 O 0 0 0 0 0 0 -0.2221 7.6269 -2.0842 C 0 0 0 0 0 0 -0.3513 6.0998 -2.1510 C 0 0 2 0 0 0 -1.3600 5.8402 -2.4788 H 0 0 0 0 0 0 -0.0220 5.4007 -0.8211 C 0 0 0 0 0 0 1.2283 3.3566 -0.1528 C 0 0 0 0 0 0 1.5632 1.9123 -0.5656 C 0 0 0 0 0 0 0.3539 1.1085 -0.7482 N 0 0 0 0 0 0 -0.6569 1.7048 -1.6226 C 0 0 0 0 0 0 -1.0004 3.1393 -1.1909 C 0 0 0 0 0 0 0.2541 -0.1644 -0.2891 C 0 0 0 0 0 0 1.3876 -1.0101 -0.2506 C 0 0 0 0 0 0 1.2833 -2.3307 0.2276 C 0 0 0 0 0 0 0.0444 -2.8231 0.6764 C 0 0 0 0 0 0 -1.0899 -1.9918 0.6449 C 0 0 0 0 0 0 -0.9858 -0.6718 0.1649 C 0 0 0 0 0 0 0.5865 5.6127 -3.0943 O 0 0 0 0 0 0 -1.8976 10.2889 -7.5308 H 0 0 0 0 0 0 -3.0406 8.9794 -7.7199 H 0 0 0 0 0 0 -3.4611 10.3424 -6.7085 H 0 0 0 0 0 0 -0.4735 7.3980 -5.5807 H 0 0 0 0 0 0 -1.2976 7.3934 -7.1201 H 0 0 0 0 0 0 -0.1025 8.6325 -6.7710 H 0 0 0 0 0 0 -3.9403 8.7599 -4.7560 H 0 0 0 0 0 0 -3.6147 7.4699 -5.9031 H 0 0 0 0 0 0 -2.8162 7.4755 -4.3501 H 0 0 0 0 0 0 -1.9438 11.7687 -5.8233 H 0 0 0 0 0 0 -1.0381 13.3211 -4.1959 H 0 0 0 0 0 0 0.0243 12.4917 -2.1112 H 0 0 0 0 0 0 0.1725 10.1009 -1.6707 H 0 0 0 0 0 0 -0.8071 8.0135 -1.2477 H 0 0 0 0 0 0 0.8186 7.9289 -1.9502 H 0 0 0 0 0 0 -0.8106 5.5484 -0.0810 H 0 0 0 0 0 0 0.8790 5.8593 -0.4089 H 0 0 0 0 0 0 0.8367 3.3653 0.8661 H 0 0 0 0 0 0 2.1460 3.9473 -0.1455 H 0 0 0 0 0 0 2.2068 1.4724 0.1988 H 0 0 0 0 0 0 2.1360 1.9023 -1.4949 H 0 0 0 0 0 0 -0.2654 1.7064 -2.6416 H 0 0 0 0 0 0 -1.5651 1.1023 -1.6641 H 0 0 0 0 0 0 -1.5246 3.1192 -0.2336 H 0 0 0 0 0 0 -1.6853 3.5764 -1.9184 H 0 0 0 0 0 0 2.3493 -0.6699 -0.6041 H 0 0 0 0 0 0 2.1547 -2.9698 0.2461 H 0 0 0 0 0 0 -0.0355 -3.8373 1.0432 H 0 0 0 0 0 0 -2.0413 -2.3683 0.9928 H 0 0 0 0 0 0 -1.8720 -0.0563 0.1712 H 0 0 0 0 0 0 0.5433 6.1908 -3.8537 H 0 0 0 0 0 0 0.2304 3.9608 -1.0700 N 0 3 0 0 0 0 0.6563 3.9823 -1.9936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 59 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 59 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03892638 > 13_S_27_12_15_14 > 44.9102 > 9.12526e-05 > 1 > 13_S_27_12_15_14 > 13_S_27_12_15_14 > ZINC03892638-2636 $$$$ ZINC03892844 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.3691 -2.0611 -2.0213 C 0 0 0 0 0 0 -3.2754 -1.0831 -3.0293 C 0 0 0 0 0 0 -2.1212 -0.2831 -3.1307 C 0 0 0 0 0 0 -1.0569 -0.4569 -2.2186 C 0 0 0 0 0 0 -1.1508 -1.4456 -1.2145 C 0 0 0 0 0 0 -2.3065 -2.2442 -1.1166 C 0 0 0 0 0 0 0.1795 0.4165 -2.3100 C 0 0 0 0 0 0 -0.9064 2.5098 -1.5176 C 0 0 0 0 0 0 -0.9267 3.5915 -0.4181 C 0 0 0 0 0 0 0.4115 4.1212 -0.1674 N 0 0 0 0 0 0 1.4821 3.1378 0.0548 C 0 0 0 0 0 0 1.5041 2.0815 -1.0646 C 0 0 0 0 0 0 0.7054 5.1064 -1.0642 N 0 0 0 0 0 0 1.6675 5.9339 -0.8463 C 0 0 0 0 0 0 2.0444 6.9498 -1.7973 C 0 0 0 0 0 0 3.2859 7.4781 -1.8425 C 0 0 0 0 0 0 4.4694 7.0927 -1.0486 C 0 0 0 0 0 0 5.0425 8.0874 -0.2276 C 0 0 0 0 0 0 6.1619 7.8034 0.5760 C 0 0 0 0 0 0 6.7273 6.5167 0.5620 C 0 0 0 0 0 0 6.1779 5.5214 -0.2675 C 0 0 0 0 0 0 5.0613 5.7963 -1.0893 C 0 0 0 0 0 0 4.5466 4.7184 -1.9558 N 0 3 0 0 0 0 4.2862 4.9666 -3.1266 O 0 0 0 0 0 0 4.3880 3.6101 -1.4477 O 0 5 0 0 0 0 -4.2538 -2.6791 -1.9489 H 0 0 0 0 0 0 -4.0903 -0.9546 -3.7289 H 0 0 0 0 0 0 -2.0665 0.4565 -3.9177 H 0 0 0 0 0 0 -0.3422 -1.6142 -0.5170 H 0 0 0 0 0 0 -2.3799 -3.0065 -0.3527 H 0 0 0 0 0 0 0.2732 0.8475 -3.3089 H 0 0 0 0 0 0 1.0512 -0.2258 -2.1699 H 0 0 0 0 0 0 -0.7324 2.9863 -2.4845 H 0 0 0 0 0 0 -1.8917 2.0455 -1.5714 H 0 0 0 0 0 0 -1.3090 3.1762 0.5157 H 0 0 0 0 0 0 -1.6059 4.4035 -0.6889 H 0 0 0 0 0 0 1.2968 2.6547 1.0155 H 0 0 0 0 0 0 2.4536 3.6200 0.1587 H 0 0 0 0 0 0 2.2315 1.3070 -0.8164 H 0 0 0 0 0 0 1.8458 2.5451 -1.9928 H 0 0 0 0 0 0 2.2658 5.9070 0.0663 H 0 0 0 0 0 0 1.2920 7.3047 -2.4874 H 0 0 0 0 0 0 3.4651 8.2584 -2.5701 H 0 0 0 0 0 0 4.6146 9.0802 -0.2032 H 0 0 0 0 0 0 6.5869 8.5749 1.2034 H 0 0 0 0 0 0 7.5888 6.2981 1.1780 H 0 0 0 0 0 0 6.6273 4.5388 -0.2881 H 0 0 0 0 0 0 0.1552 1.4852 -1.2807 N 0 3 0 0 0 0 -0.0946 1.0243 -0.4177 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 48 49 1 0 0 0 M CHG 3 23 1 25 -1 48 1 M END > ZINC03892844 > 71.4801 > 0.000113047 > 1 > ZINC03892844-2637 $$$$ ZINC03892909 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.9237 5.6921 4.9006 C 0 0 0 0 0 0 2.0377 4.3932 4.1011 C 0 0 0 0 0 0 1.6042 3.3223 4.9270 O 0 0 0 0 0 0 1.6711 2.0387 4.4260 C 0 0 0 0 0 0 2.0583 1.7069 3.1038 C 0 0 0 0 0 0 2.0844 0.3606 2.6757 C 0 0 0 0 0 0 1.7525 -0.6629 3.5930 C 0 0 0 0 0 0 1.3641 -0.3419 4.9062 C 0 0 0 0 0 0 1.3197 1.0025 5.3114 C 0 0 0 0 0 0 0.9398 1.3233 6.5765 O 0 0 0 0 0 0 2.4933 0.0679 1.2860 C 0 0 0 0 0 0 1.9630 -0.7999 0.4846 N 0 0 0 0 0 0 0.8567 -1.5115 0.8267 N 0 0 0 0 0 0 -0.3990 -0.7738 0.6445 C 0 0 0 0 0 0 -0.9928 -0.9930 -0.7584 C 0 0 0 0 0 0 0.3301 -3.0702 -1.0340 C 0 0 0 0 0 0 0.9403 -2.8965 0.3674 C 0 0 0 0 0 0 -1.6684 -2.7023 -2.4348 C 0 0 0 0 0 0 -3.1581 -2.4311 -2.3610 C 0 0 0 0 0 0 -4.0158 -3.3646 -1.7395 C 0 0 0 0 0 0 -5.3963 -3.1042 -1.6496 C 0 0 0 0 0 0 -5.9283 -1.9129 -2.1818 C 0 0 0 0 0 0 -5.0753 -0.9857 -2.8127 C 0 0 0 0 0 0 -3.6946 -1.2436 -2.9045 C 0 0 0 0 0 0 -7.4161 -1.6383 -2.0927 C 0 0 0 0 0 0 2.2465 6.5471 4.3062 H 0 0 0 0 0 0 0.8947 5.8716 5.2130 H 0 0 0 0 0 0 2.5440 5.6558 5.7965 H 0 0 0 0 0 0 3.0734 4.2429 3.7920 H 0 0 0 0 0 0 1.4180 4.4589 3.2056 H 0 0 0 0 0 0 2.3308 2.4782 2.3999 H 0 0 0 0 0 0 1.8025 -1.7008 3.2998 H 0 0 0 0 0 0 1.1077 -1.1229 5.6075 H 0 0 0 0 0 0 1.0007 2.2628 6.6930 H 0 0 0 0 0 0 3.3240 0.6585 0.8971 H 0 0 0 0 0 0 -1.1008 -1.1143 1.4075 H 0 0 0 0 0 0 -0.2494 0.2917 0.8302 H 0 0 0 0 0 0 -0.3978 -0.4440 -1.4907 H 0 0 0 0 0 0 -1.9953 -0.5644 -0.7840 H 0 0 0 0 0 0 0.9929 -2.6165 -1.7739 H 0 0 0 0 0 0 0.2737 -4.1335 -1.2723 H 0 0 0 0 0 0 1.9802 -3.2317 0.3775 H 0 0 0 0 0 0 0.4144 -3.5225 1.0899 H 0 0 0 0 0 0 -1.2070 -2.1048 -3.2237 H 0 0 0 0 0 0 -1.5357 -3.7473 -2.7218 H 0 0 0 0 0 0 -3.6356 -4.2919 -1.3343 H 0 0 0 0 0 0 -6.0510 -3.8249 -1.1783 H 0 0 0 0 0 0 -5.4820 -0.0765 -3.2348 H 0 0 0 0 0 0 -3.0614 -0.5205 -3.3997 H 0 0 0 0 0 0 -7.9271 -2.0406 -2.9680 H 0 0 0 0 0 0 -7.8479 -2.0991 -1.2035 H 0 0 0 0 0 0 -7.6152 -0.5671 -2.0437 H 0 0 0 0 0 0 -1.0148 -2.4379 -1.1292 N 0 3 0 0 0 0 -1.5955 -2.8917 -0.4384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 53 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03892909 > 38.8041 > 7.86808e-05 > 1 > ZINC03892909-2638 $$$$ ZINC03892910 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1575 3.1313 0.9993 C 0 0 0 0 0 0 -0.6857 1.6917 1.0419 C 0 0 0 0 0 0 -1.5529 0.6772 1.4938 C 0 0 0 0 0 0 -1.1134 -0.6592 1.5422 C 0 0 0 0 0 0 0.1974 -0.9890 1.1344 C 0 0 0 0 0 0 1.0690 0.0303 0.6930 C 0 0 0 0 0 0 0.6268 1.3659 0.6461 C 0 0 0 0 0 0 0.6682 -2.4298 1.1611 C 0 0 0 0 0 0 -0.6765 -3.2082 -0.7823 C 0 0 0 0 0 0 -0.5997 -3.6313 -2.2580 C 0 0 0 0 0 0 0.4051 -4.6678 -2.5137 N 0 0 0 0 0 0 1.6573 -4.7271 -1.7429 C 0 0 0 0 0 0 1.4960 -4.2504 -0.2888 C 0 0 0 0 0 0 0.5826 -4.8562 -3.8439 N 0 0 0 0 0 0 0.7182 -6.0587 -4.2845 C 0 0 0 0 0 0 0.9112 -6.3652 -5.6814 C 0 0 0 0 0 0 1.1494 -7.6156 -6.1324 C 0 0 0 0 0 0 1.3430 -8.8478 -5.3505 C 0 0 0 0 0 0 2.3190 -8.9290 -4.3322 C 0 0 0 0 0 0 2.4907 -10.1216 -3.6024 C 0 0 0 0 0 0 1.6894 -11.2432 -3.8888 C 0 0 0 0 0 0 0.7226 -11.1724 -4.9098 C 0 0 0 0 0 0 0.5544 -9.9799 -5.6403 C 0 0 0 0 0 0 -0.9461 3.6259 1.9479 H 0 0 0 0 0 0 -0.6551 3.6858 0.2058 H 0 0 0 0 0 0 -2.2313 3.1871 0.8172 H 0 0 0 0 0 0 -2.5567 0.9254 1.8114 H 0 0 0 0 0 0 -1.7951 -1.4185 1.8996 H 0 0 0 0 0 0 2.0845 -0.1901 0.3952 H 0 0 0 0 0 0 1.2994 2.1448 0.3129 H 0 0 0 0 0 0 1.6728 -2.4408 1.5884 H 0 0 0 0 0 0 0.0423 -3.0268 1.8274 H 0 0 0 0 0 0 -1.2052 -3.9719 -0.2089 H 0 0 0 0 0 0 -1.2740 -2.2983 -0.7141 H 0 0 0 0 0 0 -0.3637 -2.7611 -2.8746 H 0 0 0 0 0 0 -1.5742 -3.9899 -2.5959 H 0 0 0 0 0 0 2.4018 -4.1098 -2.2503 H 0 0 0 0 0 0 2.0437 -5.7481 -1.7547 H 0 0 0 0 0 0 2.4844 -4.0945 0.1470 H 0 0 0 0 0 0 1.0152 -5.0341 0.3001 H 0 0 0 0 0 0 0.6770 -6.9202 -3.6163 H 0 0 0 0 0 0 0.8375 -5.5549 -6.3923 H 0 0 0 0 0 0 1.2442 -7.7442 -7.2021 H 0 0 0 0 0 0 2.9541 -8.0810 -4.1227 H 0 0 0 0 0 0 3.2455 -10.1829 -2.8319 H 0 0 0 0 0 0 1.8236 -12.1620 -3.3353 H 0 0 0 0 0 0 0.1136 -12.0356 -5.1381 H 0 0 0 0 0 0 -0.1875 -9.9368 -6.4252 H 0 0 0 0 0 0 0.6809 -3.0102 -0.2049 N 0 3 0 0 0 0 1.1344 -2.3219 -0.7902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03892910 > 55.1367 > 9.56978e-05 > 1 > ZINC03892910-2639 $$$$ ZINC03892911 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.0110 -1.3181 -2.6992 C 0 0 0 0 0 0 9.4333 0.0824 -2.6545 C 0 0 0 0 0 0 8.2067 0.3610 -3.2895 C 0 0 0 0 0 0 7.6733 1.6632 -3.2572 C 0 0 0 0 0 0 8.3636 2.6949 -2.5846 C 0 0 0 0 0 0 9.5983 2.4168 -1.9587 C 0 0 0 0 0 0 10.1295 1.1136 -1.9933 C 0 0 0 0 0 0 7.7816 4.0935 -2.5251 C 0 0 0 0 0 0 6.9695 5.8127 -0.9506 C 0 0 0 0 0 0 6.4572 6.0799 0.4757 C 0 0 0 0 0 0 5.3317 5.2127 0.8218 N 0 0 0 0 0 0 5.3936 3.7871 0.4778 C 0 0 0 0 0 0 5.9349 3.5613 -0.9454 C 0 0 0 0 0 0 4.1349 5.7897 0.5290 N 0 0 0 0 0 0 3.1628 5.7470 1.3806 C 0 0 0 0 0 0 3.1839 5.1385 2.6958 C 0 0 0 0 0 0 2.0598 5.1238 3.4392 C 0 0 0 0 0 0 1.9216 4.5513 4.7901 C 0 0 0 0 0 0 0.6458 4.5442 5.3952 C 0 0 0 0 0 0 0.4617 4.0013 6.6817 C 0 0 0 0 0 0 1.5554 3.4565 7.3791 C 0 0 0 0 0 0 2.8317 3.4562 6.7868 C 0 0 0 0 0 0 3.0141 3.9992 5.4996 C 0 0 0 0 0 0 10.6450 -1.4368 -3.5786 H 0 0 0 0 0 0 10.6138 -1.5228 -1.8137 H 0 0 0 0 0 0 9.2201 -2.0675 -2.7452 H 0 0 0 0 0 0 7.6761 -0.4249 -3.8102 H 0 0 0 0 0 0 6.7343 1.8539 -3.7582 H 0 0 0 0 0 0 10.1590 3.1921 -1.4557 H 0 0 0 0 0 0 11.0790 0.9060 -1.5183 H 0 0 0 0 0 0 7.0500 4.2402 -3.3222 H 0 0 0 0 0 0 8.5929 4.7982 -2.7176 H 0 0 0 0 0 0 6.2483 6.2030 -1.6716 H 0 0 0 0 0 0 7.8992 6.3620 -1.1072 H 0 0 0 0 0 0 6.1718 7.1283 0.5907 H 0 0 0 0 0 0 7.2522 5.9033 1.2020 H 0 0 0 0 0 0 6.0393 3.2948 1.2068 H 0 0 0 0 0 0 4.4107 3.3236 0.5878 H 0 0 0 0 0 0 5.1702 3.8448 -1.6710 H 0 0 0 0 0 0 6.1184 2.4952 -1.0840 H 0 0 0 0 0 0 2.2083 6.2082 1.1215 H 0 0 0 0 0 0 4.1008 4.7073 3.0630 H 0 0 0 0 0 0 1.1567 5.5674 3.0405 H 0 0 0 0 0 0 -0.2066 4.9572 4.8756 H 0 0 0 0 0 0 -0.5196 4.0033 7.1341 H 0 0 0 0 0 0 1.4151 3.0409 8.3669 H 0 0 0 0 0 0 3.6723 3.0400 7.3228 H 0 0 0 0 0 0 4.0056 3.9873 5.0765 H 0 0 0 0 0 0 7.1705 4.3581 -1.1989 N 0 3 0 0 0 0 7.8487 4.0410 -0.5208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03892911 > 48.2618 > 8.71154e-05 > 1 > ZINC03892911-2640 $$$$ ZINC03892917 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.1926 5.0750 2.9565 C 0 0 0 0 0 0 -5.7911 5.6223 2.7738 C 0 0 0 0 0 0 -4.7041 5.0128 3.4268 C 0 0 0 0 0 0 -3.4062 5.5281 3.2622 C 0 0 0 0 0 0 -3.1802 6.6551 2.4411 C 0 0 0 0 0 0 -4.2773 7.2808 1.7935 C 0 0 0 0 0 0 -5.5752 6.7543 1.9648 C 0 0 0 0 0 0 -4.1076 8.5215 0.9298 C 0 0 0 0 0 0 -1.7579 7.1580 2.2624 C 0 0 0 0 0 0 -0.0503 7.5551 0.5237 C 0 0 0 0 0 0 0.4297 7.1727 -0.8875 C 0 0 0 0 0 0 0.6015 5.7285 -1.0222 N 0 0 0 0 0 0 -0.4639 4.8473 -0.5274 C 0 0 0 0 0 0 -0.9376 5.2641 0.8759 C 0 0 0 0 0 0 1.8462 5.3429 -0.6332 N 0 0 0 0 0 0 2.4667 4.3558 -1.1977 C 0 0 0 0 0 0 2.0285 3.5962 -2.3911 C 0 0 0 0 0 0 1.5508 4.2694 -3.5398 C 0 0 0 0 0 0 1.1583 3.5501 -4.6848 C 0 0 0 0 0 0 1.2478 2.1465 -4.6955 C 0 0 0 0 0 0 1.7332 1.4645 -3.5644 C 0 0 0 0 0 0 2.1265 2.1810 -2.4151 C 0 0 0 0 0 0 2.5876 1.4853 -1.3313 O 0 0 0 0 0 0 -7.6908 5.5830 3.7829 H 0 0 0 0 0 0 -7.7900 5.2206 2.0559 H 0 0 0 0 0 0 -7.1725 4.0068 3.1751 H 0 0 0 0 0 0 -4.8656 4.1517 4.0611 H 0 0 0 0 0 0 -2.5895 5.0438 3.7791 H 0 0 0 0 0 0 -6.4218 7.2242 1.4823 H 0 0 0 0 0 0 -3.4674 8.3283 0.0703 H 0 0 0 0 0 0 -5.0697 8.8634 0.5442 H 0 0 0 0 0 0 -3.6892 9.3444 1.5105 H 0 0 0 0 0 0 -1.1195 6.8023 3.0736 H 0 0 0 0 0 0 -1.7633 8.2458 2.3437 H 0 0 0 0 0 0 0.7685 7.4155 1.2326 H 0 0 0 0 0 0 -0.3056 8.6157 0.5422 H 0 0 0 0 0 0 1.3655 7.6832 -1.1272 H 0 0 0 0 0 0 -0.2937 7.4979 -1.6366 H 0 0 0 0 0 0 -1.2933 4.8927 -1.2347 H 0 0 0 0 0 0 -0.1335 3.8066 -0.5205 H 0 0 0 0 0 0 -0.1689 5.0040 1.6062 H 0 0 0 0 0 0 -1.8243 4.6839 1.1329 H 0 0 0 0 0 0 3.4069 4.0337 -0.7481 H 0 0 0 0 0 0 1.4987 5.3481 -3.5518 H 0 0 0 0 0 0 0.7993 4.0749 -5.5591 H 0 0 0 0 0 0 0.9523 1.5922 -5.5754 H 0 0 0 0 0 0 1.7998 0.3864 -3.5925 H 0 0 0 0 0 0 2.7196 0.5632 -1.4969 H 0 0 0 0 0 0 -1.2127 6.7283 0.9520 N 0 3 0 0 0 0 -1.9527 6.9019 0.2875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03892917 > 51.9916 > 5.90616e-05 > 1 > ZINC03892917-2641 $$$$ ZINC03892919 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -6.5342 13.2626 -1.2251 C 0 0 0 0 0 0 -6.6290 11.7531 -1.3211 C 0 0 0 0 0 0 -5.7082 11.0357 -2.1066 C 0 0 0 0 0 0 -5.8031 9.6359 -2.1987 C 0 0 0 0 0 0 -6.8166 8.9379 -1.5050 C 0 0 0 0 0 0 -7.7559 9.6608 -0.7243 C 0 0 0 0 0 0 -7.6500 11.0652 -0.6377 C 0 0 0 0 0 0 -8.8936 8.9744 0.0165 C 0 0 0 0 0 0 -6.8615 7.4226 -1.6036 C 0 0 0 0 0 0 -6.7376 5.3747 -0.2274 C 0 0 0 0 0 0 -6.3368 4.8067 1.1438 C 0 0 0 0 0 0 -4.9590 5.1429 1.5017 N 0 0 0 0 0 0 -4.3937 6.4612 1.1791 C 0 0 0 0 0 0 -4.8619 6.9822 -0.1890 C 0 0 0 0 0 0 -4.0958 4.0984 1.3666 N 0 0 0 0 0 0 -3.2317 3.8187 2.2955 C 0 0 0 0 0 0 -2.2820 2.7161 2.2652 C 0 0 0 0 0 0 -2.0453 1.7253 1.2949 C 0 0 0 0 0 0 -1.0357 0.7706 1.5593 C 0 0 0 0 0 0 -0.2924 0.8190 2.7657 C 0 0 0 0 0 0 -0.5433 1.8210 3.7310 C 0 0 0 0 0 0 -1.5508 2.7582 3.4464 C 0 0 0 0 0 0 -1.9900 3.8362 4.2245 N 0 0 0 0 0 0 -2.9717 4.5039 3.6040 C 0 0 0 0 0 0 -3.5347 5.5113 4.0317 O 0 0 0 0 0 0 -7.1663 13.7290 -1.9815 H 0 0 0 0 0 0 -6.8590 13.6131 -0.2448 H 0 0 0 0 0 0 -5.5098 13.6034 -1.3788 H 0 0 0 0 0 0 -4.9300 11.5600 -2.6446 H 0 0 0 0 0 0 -5.0850 9.1100 -2.8123 H 0 0 0 0 0 0 -8.3611 11.6300 -0.0498 H 0 0 0 0 0 0 -8.5211 8.3048 0.7905 H 0 0 0 0 0 0 -9.5367 9.7068 0.5078 H 0 0 0 0 0 0 -9.5250 8.4120 -0.6719 H 0 0 0 0 0 0 -6.2985 7.0781 -2.4733 H 0 0 0 0 0 0 -7.8947 7.1195 -1.7780 H 0 0 0 0 0 0 -6.2646 4.7864 -1.0162 H 0 0 0 0 0 0 -7.8156 5.2670 -0.3574 H 0 0 0 0 0 0 -6.4799 3.7238 1.1650 H 0 0 0 0 0 0 -6.9870 5.2104 1.9217 H 0 0 0 0 0 0 -4.6983 7.1518 1.9677 H 0 0 0 0 0 0 -3.3028 6.4332 1.2164 H 0 0 0 0 0 0 -4.3329 6.4492 -0.9810 H 0 0 0 0 0 0 -4.5805 8.0324 -0.2751 H 0 0 0 0 0 0 -2.6177 1.6945 0.3795 H 0 0 0 0 0 0 -0.8278 -0.0057 0.8359 H 0 0 0 0 0 0 0.4751 0.0801 2.9508 H 0 0 0 0 0 0 0.0219 1.8584 4.6516 H 0 0 0 0 0 0 -1.6074 4.0753 5.1271 H 0 0 0 0 0 0 -6.3295 6.7986 -0.3678 N 0 3 0 0 0 0 -6.7616 7.3034 0.3933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03892919 > 79.3476 > 8.20778e-05 > 1 > ZINC03892919-2642 $$$$ ZINC03893499 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.9915 7.8216 -3.0931 C 0 0 0 0 0 0 2.1882 6.5721 -2.4459 O 0 0 0 0 0 0 2.4385 6.5747 -1.0890 C 0 0 0 0 0 0 2.3550 7.7285 -0.2727 C 0 0 0 0 0 0 2.6196 7.6430 1.1065 C 0 0 0 0 0 0 2.9645 6.4100 1.6897 C 0 0 0 0 0 0 3.0527 5.2440 0.8919 C 0 0 0 0 0 0 2.7902 5.3418 -0.4922 C 0 0 0 0 0 0 2.9016 4.2137 -1.2636 O 0 0 0 0 0 0 1.6614 3.6558 -1.6571 C 0 0 0 0 0 0 1.6557 2.2106 -1.1417 C 0 0 2 0 0 0 2.6116 1.7421 -1.3842 H 0 0 0 0 0 0 0.4930 1.3764 -1.7025 C 0 0 0 0 0 0 1.2517 -0.9411 -1.1947 C 0 0 0 0 0 0 1.1238 -2.0807 -0.1715 C 0 0 0 0 0 0 -0.2649 -2.5205 -0.0278 N 0 0 0 0 0 0 -1.2247 -1.4503 0.2470 C 0 0 0 0 0 0 -1.0911 -0.2944 -0.7604 C 0 0 0 0 0 0 -0.6085 -3.8322 0.0193 C 0 0 0 0 0 0 -1.5838 -4.2916 0.9355 C 0 0 0 0 0 0 -1.9412 -5.6530 0.9825 C 0 0 0 0 0 0 -1.3300 -6.5737 0.1122 C 0 0 0 0 0 0 -0.3600 -6.1296 -0.8047 C 0 0 0 0 0 0 -0.0013 -4.7683 -0.8502 C 0 0 0 0 0 0 1.4886 2.2207 0.2659 O 0 0 0 0 0 0 3.3569 3.9918 1.3876 O 0 0 0 0 0 0 3.8498 3.9089 2.7188 C 0 0 0 0 0 0 1.8828 7.6587 -4.1653 H 0 0 0 0 0 0 1.0839 8.3141 -2.7419 H 0 0 0 0 0 0 2.8438 8.4869 -2.9469 H 0 0 0 0 0 0 2.0902 8.6928 -0.6792 H 0 0 0 0 0 0 2.5551 8.5296 1.7214 H 0 0 0 0 0 0 3.1516 6.3874 2.7527 H 0 0 0 0 0 0 1.6191 3.6733 -2.7469 H 0 0 0 0 0 0 0.7938 4.2127 -1.2940 H 0 0 0 0 0 0 0.6458 1.1249 -2.7536 H 0 0 0 0 0 0 -0.4139 1.9826 -1.6576 H 0 0 0 0 0 0 1.0387 -1.3202 -2.1959 H 0 0 0 0 0 0 2.2818 -0.5830 -1.2035 H 0 0 0 0 0 0 1.4756 -1.7442 0.8056 H 0 0 0 0 0 0 1.7846 -2.9034 -0.4476 H 0 0 0 0 0 0 -1.0680 -1.0903 1.2656 H 0 0 0 0 0 0 -2.2477 -1.8297 0.2071 H 0 0 0 0 0 0 -1.7365 0.5282 -0.4477 H 0 0 0 0 0 0 -1.4431 -0.6196 -1.7412 H 0 0 0 0 0 0 -2.0591 -3.6147 1.6293 H 0 0 0 0 0 0 -2.6827 -5.9934 1.6912 H 0 0 0 0 0 0 -1.6042 -7.6191 0.1487 H 0 0 0 0 0 0 0.1076 -6.8356 -1.4761 H 0 0 0 0 0 0 0.7333 -4.4592 -1.5776 H 0 0 0 0 0 0 2.1125 2.8635 0.6165 H 0 0 0 0 0 0 4.7246 4.5451 2.8630 H 0 0 0 0 0 0 3.0829 4.1802 3.4454 H 0 0 0 0 0 0 4.1524 2.8830 2.9288 H 0 0 0 0 0 0 0.3158 0.1640 -0.8689 N 0 3 0 0 0 0 0.5849 0.5119 0.0489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 55 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03893499 > 11_S_25_10_13_12 > 47.9926 > 8.34155e-05 > 1 > 11_S_25_10_13_12 > 11_S_25_10_13_12 > ZINC03893499-2643 $$$$ ZINC03893715 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.4042 7.9165 0.3637 C 0 0 0 0 0 0 2.8590 6.5936 0.1146 O 0 0 0 0 0 0 1.9552 5.6794 -0.3762 C 0 0 0 0 0 0 2.4752 4.4619 -0.8562 C 0 0 0 0 0 0 1.6220 3.4657 -1.3675 C 0 0 0 0 0 0 0.2262 3.6622 -1.3875 C 0 0 0 0 0 0 -0.2970 4.8865 -0.9244 C 0 0 0 0 0 0 0.5553 5.8882 -0.4198 C 0 0 0 0 0 0 -0.6769 2.6255 -1.8718 C 0 0 0 0 0 0 -1.5388 2.6920 -2.9320 C 0 0 0 0 0 0 -2.2306 1.4417 -2.9817 C 0 0 0 0 0 0 -3.2261 0.8946 -3.8231 C 0 0 0 0 0 0 -3.7333 -0.4015 -3.6036 C 0 0 0 0 0 0 -3.2545 -1.1803 -2.5342 C 0 0 0 0 0 0 -2.2640 -0.6614 -1.6800 C 0 0 0 0 0 0 -1.7561 0.6334 -1.9062 C 0 0 0 0 0 0 -0.8040 1.3897 -1.2295 N 0 0 0 0 0 0 -0.0695 0.9552 -0.0459 C 0 0 0 0 0 0 -0.5383 1.6938 1.2205 C 0 0 2 0 0 0 -0.3734 2.7639 1.0908 H 0 0 0 0 0 0 0.1624 1.2210 2.5033 C 0 0 0 0 0 0 -0.3191 3.1989 3.9287 C 0 0 0 0 0 0 -0.7622 3.7286 5.3072 C 0 0 0 0 0 0 0.2998 3.5227 6.4019 C 0 0 0 0 0 0 0.4344 2.0754 6.8941 C 0 0 0 0 0 0 0.6906 1.0475 5.7803 C 0 0 0 0 0 0 -0.5337 0.8444 4.8677 C 0 0 0 0 0 0 -1.9255 1.4828 1.4163 O 0 0 0 0 0 0 3.2533 8.5436 0.6360 H 0 0 0 0 0 0 1.9426 8.3550 -0.5225 H 0 0 0 0 0 0 1.6954 7.9450 1.1919 H 0 0 0 0 0 0 3.5440 4.3013 -0.8466 H 0 0 0 0 0 0 2.0453 2.5494 -1.7535 H 0 0 0 0 0 0 -1.3632 5.0609 -0.9558 H 0 0 0 0 0 0 0.1123 6.8103 -0.0749 H 0 0 0 0 0 0 -1.6745 3.5211 -3.6114 H 0 0 0 0 0 0 -3.6030 1.4797 -4.6496 H 0 0 0 0 0 0 -4.4926 -0.8017 -4.2629 H 0 0 0 0 0 0 -3.6471 -2.1760 -2.3760 H 0 0 0 0 0 0 -1.9021 -1.2698 -0.8668 H 0 0 0 0 0 0 -0.1896 -0.1218 0.0724 H 0 0 0 0 0 0 0.9959 1.1099 -0.2132 H 0 0 0 0 0 0 0.1505 0.1299 2.5097 H 0 0 0 0 0 0 1.2136 1.5147 2.5183 H 0 0 0 0 0 0 0.7373 3.4304 3.7803 H 0 0 0 0 0 0 -0.8545 3.7588 3.1603 H 0 0 0 0 0 0 -1.7339 3.3345 5.6083 H 0 0 0 0 0 0 -0.9115 4.8058 5.2111 H 0 0 0 0 0 0 0.0466 4.1498 7.2590 H 0 0 0 0 0 0 1.2688 3.8879 6.0569 H 0 0 0 0 0 0 -0.4568 1.7955 7.4590 H 0 0 0 0 0 0 1.2551 2.0308 7.6128 H 0 0 0 0 0 0 0.9094 0.0952 6.2671 H 0 0 0 0 0 0 1.5875 1.2950 5.2106 H 0 0 0 0 0 0 -1.4514 0.9761 5.4432 H 0 0 0 0 0 0 -0.5737 -0.1956 4.5397 H 0 0 0 0 0 0 -2.3594 1.5751 0.5709 H 0 0 0 0 0 0 -0.5697 1.7479 3.6840 N 0 3 0 0 0 0 -1.5223 1.6890 3.3263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 58 1 0 0 0 28 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03893715 > 19_R_28_21_18_20 > 39.8194 > 5.65012e-05 > 1 > 19_R_28_21_18_20 > 19_R_28_21_18_20 > ZINC03893715-2644 $$$$ ZINC03894027 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.4046 7.6096 -3.6920 C 0 0 0 0 0 0 -5.2011 6.8612 -4.9995 C 0 0 0 0 0 0 -5.9613 7.2553 -6.1214 C 0 0 0 0 0 0 -5.7840 6.6222 -7.3650 C 0 0 0 0 0 0 -4.8401 5.5888 -7.4963 C 0 0 0 0 0 0 -4.0803 5.1858 -6.3826 C 0 0 0 0 0 0 -4.2571 5.8085 -5.1267 C 0 0 0 0 0 0 -3.5255 5.3870 -4.0702 N 0 0 0 0 0 0 -4.1648 4.6539 -2.9818 C 0 0 0 0 0 0 -3.4617 4.9120 -1.6393 C 0 0 0 0 0 0 -1.3837 5.4966 -2.8288 C 0 0 0 0 0 0 -2.0765 5.2425 -4.1773 C 0 0 0 0 0 0 -1.3046 4.7951 -0.4431 C 0 0 0 0 0 0 0.0758 4.1671 -0.4991 C 0 0 0 0 0 0 0.2102 2.7656 -0.4675 C 0 0 0 0 0 0 1.4865 2.1843 -0.5441 C 0 0 0 0 0 0 2.6388 2.9861 -0.6458 C 0 0 0 0 0 0 2.5263 4.4055 -0.6657 C 0 0 0 0 0 0 1.2293 4.9769 -0.5904 C 0 0 0 0 0 0 3.7374 5.2898 -0.7597 C 0 0 0 0 0 0 4.8908 4.8588 -0.8104 O 0 0 0 0 0 0 3.4385 6.6030 -0.7914 O 0 0 0 0 0 0 4.4929 7.5500 -0.8658 C 0 0 0 0 0 0 3.8350 2.3317 -0.7218 O 0 0 0 0 0 0 -4.4610 7.7453 -3.1647 H 0 0 0 0 0 0 -5.8203 8.6013 -3.8740 H 0 0 0 0 0 0 -6.0975 7.0699 -3.0476 H 0 0 0 0 0 0 -6.6841 8.0546 -6.0378 H 0 0 0 0 0 0 -6.3699 6.9325 -8.2192 H 0 0 0 0 0 0 -4.7028 5.1024 -8.4515 H 0 0 0 0 0 0 -3.3715 4.3808 -6.5051 H 0 0 0 0 0 0 -4.1422 3.5897 -3.2238 H 0 0 0 0 0 0 -5.2215 4.9174 -2.9083 H 0 0 0 0 0 0 -3.8957 4.2631 -0.8766 H 0 0 0 0 0 0 -3.6455 5.9400 -1.3209 H 0 0 0 0 0 0 -1.4568 6.5553 -2.5731 H 0 0 0 0 0 0 -0.3216 5.2714 -2.9344 H 0 0 0 0 0 0 -1.8449 4.2399 -4.5418 H 0 0 0 0 0 0 -1.6895 5.9388 -4.9250 H 0 0 0 0 0 0 -1.8723 4.2798 0.3343 H 0 0 0 0 0 0 -1.2400 5.8408 -0.1354 H 0 0 0 0 0 0 -0.6501 2.1176 -0.3774 H 0 0 0 0 0 0 1.5919 1.1079 -0.5193 H 0 0 0 0 0 0 1.1139 6.0516 -0.5978 H 0 0 0 0 0 0 5.1566 7.4619 -0.0045 H 0 0 0 0 0 0 5.0817 7.4071 -1.7730 H 0 0 0 0 0 0 4.0867 8.5613 -0.8797 H 0 0 0 0 0 0 4.5887 2.9141 -0.7507 H 0 0 0 0 0 0 -1.9988 4.6790 -1.7488 N 0 3 0 0 0 0 -1.8927 3.7196 -2.0445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 49 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 49 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03894027 > 47.3713 > 9.41426e-05 > 1 > ZINC03894027-2645 $$$$ ZINC03894163 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.8027 -1.1619 0.4232 C 0 0 0 0 0 0 3.5870 -0.7628 -0.4215 C 0 0 0 0 0 0 2.3442 -0.4794 0.4353 C 0 0 0 0 0 0 1.1220 -0.0871 -0.4154 C 0 0 0 0 0 0 -0.1204 1.4868 1.0505 C 0 0 0 0 0 0 -0.8990 1.4971 2.3758 C 0 0 0 0 0 0 -1.3565 -0.2032 -0.2820 C 0 0 0 0 0 0 -1.4794 -1.7042 -0.5385 C 0 0 0 0 0 0 -1.7285 -2.2337 -1.8252 C 0 0 0 0 0 0 -1.8369 -3.5504 -2.0526 N 0 0 0 0 0 0 -1.7359 -4.4480 -1.0433 C 0 0 0 0 0 0 -1.8582 -5.8426 -1.2889 C 0 0 0 0 0 0 -2.0967 -6.3322 -2.5959 C 0 0 0 0 0 0 -2.2176 -7.7144 -2.8375 C 0 0 0 0 0 0 -2.1014 -8.6275 -1.7740 C 0 0 0 0 0 0 -1.8642 -8.1578 -0.4691 C 0 0 0 0 0 0 -1.7427 -6.7737 -0.2239 C 0 0 0 0 0 0 -1.5045 -6.3203 1.0856 C 0 0 0 0 0 0 -1.3817 -4.9448 1.3426 C 0 0 0 0 0 0 -1.4987 -4.0082 0.2892 C 0 0 0 0 0 0 -1.3742 -2.6222 0.5286 C 0 0 0 0 0 0 -1.1127 -2.1397 1.7840 O 0 0 0 0 0 0 -1.8925 -1.3674 -3.0608 C 0 0 0 0 0 0 5.0825 -0.3727 1.1221 H 0 0 0 0 0 0 4.6103 -2.0677 0.9995 H 0 0 0 0 0 0 5.6687 -1.3576 -0.2111 H 0 0 0 0 0 0 3.3750 -1.5616 -1.1345 H 0 0 0 0 0 0 3.8411 0.1175 -1.0142 H 0 0 0 0 0 0 2.5860 0.3065 1.1518 H 0 0 0 0 0 0 2.1109 -1.3697 1.0223 H 0 0 0 0 0 0 0.9460 -0.8947 -1.1279 H 0 0 0 0 0 0 1.3334 0.7986 -1.0174 H 0 0 0 0 0 0 0.8946 1.8239 1.2649 H 0 0 0 0 0 0 -0.5357 2.2190 0.3554 H 0 0 0 0 0 0 -0.4827 0.7869 3.0918 H 0 0 0 0 0 0 -0.8514 2.4842 2.8386 H 0 0 0 0 0 0 -1.9551 1.2604 2.2452 H 0 0 0 0 0 0 -2.2162 0.0773 0.3272 H 0 0 0 0 0 0 -1.4327 0.3828 -1.1976 H 0 0 0 0 0 0 -2.1904 -5.6471 -3.4260 H 0 0 0 0 0 0 -2.4007 -8.0733 -3.8404 H 0 0 0 0 0 0 -2.1949 -9.6882 -1.9595 H 0 0 0 0 0 0 -1.7772 -8.8687 0.3402 H 0 0 0 0 0 0 -1.4150 -7.0297 1.8969 H 0 0 0 0 0 0 -1.1949 -4.6399 2.3601 H 0 0 0 0 0 0 -1.2567 -2.8195 2.4321 H 0 0 0 0 0 0 -0.9847 -0.7999 -3.2628 H 0 0 0 0 0 0 -2.0989 -1.9779 -3.9421 H 0 0 0 0 0 0 -2.7284 -0.6780 -2.9418 H 0 0 0 0 0 0 -0.0899 0.1391 0.4195 N 0 3 1 0 0 0 -0.0502 -0.5392 1.1744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 50 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 50 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03894163 > 50_R_7_4_5_51 > 22.5877 > 8.2497e-05 > 1 > 50_R_7_4_5_51 > 50_R_7_4_5_51 > ZINC03894163-2646 $$$$ ZINC03894364 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.0499 -3.6523 4.4655 C 0 0 0 0 0 0 -5.5659 -3.2665 4.4766 C 0 0 0 0 0 0 -5.0318 -2.9448 3.0727 C 0 0 0 0 0 0 -3.5403 -2.5586 3.0887 C 0 0 0 0 0 0 -2.8853 -3.2768 0.8041 C 0 0 0 0 0 0 -2.3653 -2.8193 -0.5742 C 0 0 0 0 0 0 -1.0375 -2.0380 -0.4792 C 0 0 2 0 0 0 -1.2636 -0.8420 0.4938 C 0 0 1 0 0 0 -2.0472 -0.2244 0.0648 H 0 0 0 0 0 0 -1.7798 -1.3388 1.8673 C 0 0 0 0 0 0 -0.0139 0.0485 0.6712 C 0 0 0 0 0 0 0.8917 -0.3588 1.3971 O 0 0 0 0 0 0 0.0641 1.3310 -0.0801 C 0 0 0 0 0 0 -1.0776 2.1238 -0.3543 C 0 0 0 0 0 0 -0.9489 3.3370 -1.0592 C 0 0 0 0 0 0 0.3185 3.7773 -1.4827 C 0 0 0 0 0 0 1.4611 3.0104 -1.1910 C 0 0 0 0 0 0 1.3347 1.7983 -0.4858 C 0 0 0 0 0 0 -0.6017 -1.5959 -1.8812 C 0 0 0 0 0 0 -1.3464 -0.6184 -2.5842 C 0 0 0 0 0 0 -0.9431 -0.1885 -3.8627 C 0 0 0 0 0 0 0.2037 -0.7390 -4.4618 C 0 0 0 0 0 0 0.9432 -1.7239 -3.7831 C 0 0 0 0 0 0 0.5431 -2.1520 -2.5028 C 0 0 0 0 0 0 -0.1331 -2.9634 0.1013 O 0 0 0 0 0 0 -7.4004 -3.8756 5.4743 H 0 0 0 0 0 0 -7.6720 -2.8454 4.0761 H 0 0 0 0 0 0 -7.2296 -4.5386 3.8556 H 0 0 0 0 0 0 -4.9917 -4.0841 4.9160 H 0 0 0 0 0 0 -5.4296 -2.4079 5.1364 H 0 0 0 0 0 0 -5.6240 -2.1319 2.6489 H 0 0 0 0 0 0 -5.1987 -3.8155 2.4377 H 0 0 0 0 0 0 -2.9350 -3.3810 3.4762 H 0 0 0 0 0 0 -3.4169 -1.7349 3.7947 H 0 0 0 0 0 0 -2.2079 -4.0214 1.2277 H 0 0 0 0 0 0 -3.8396 -3.7830 0.6605 H 0 0 0 0 0 0 -2.2319 -3.6914 -1.2182 H 0 0 0 0 0 0 -3.1269 -2.2102 -1.0633 H 0 0 0 0 0 0 -1.0161 -1.9437 2.3625 H 0 0 0 0 0 0 -1.9526 -0.4781 2.5160 H 0 0 0 0 0 0 -2.0634 1.8391 -0.0236 H 0 0 0 0 0 0 -1.8204 3.9407 -1.2708 H 0 0 0 0 0 0 0.4176 4.7093 -2.0217 H 0 0 0 0 0 0 2.4366 3.3541 -1.5063 H 0 0 0 0 0 0 2.2244 1.2231 -0.2665 H 0 0 0 0 0 0 -2.2320 -0.1753 -2.1562 H 0 0 0 0 0 0 -1.5110 0.5664 -4.3885 H 0 0 0 0 0 0 0.5142 -0.4098 -5.4437 H 0 0 0 0 0 0 1.8197 -2.1529 -4.2486 H 0 0 0 0 0 0 1.1318 -2.9186 -2.0204 H 0 0 0 0 0 0 0.7491 -2.6077 0.0588 H 0 0 0 0 0 0 -3.0355 -2.1368 1.7532 N 0 3 2 0 0 0 -3.7418 -1.5226 1.3723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 52 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03894364 > 7_S_25_19_8_6 > 8_R_11_7_10_9 > 52_R_10_5_4_53 > 62.8831 > 7.34193e-05 > 1 > 7_S_25_19_8_6 > 8_R_11_7_10_9 > 52_R_10_5_4_53 > 7_S_25_19_8_6 > 8_R_11_7_10_9 > 52_R_10_5_4_53 > ZINC03894364-2647 $$$$ ZINC03895525 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.8190 -1.0264 -1.1229 C 0 0 0 0 0 0 2.8811 -0.2306 -0.2301 C 0 0 0 0 0 0 3.1209 1.1472 -0.0425 C 0 0 0 0 0 0 2.2804 1.9107 0.7878 C 0 0 0 0 0 0 1.1982 1.2980 1.4432 C 0 0 0 0 0 0 0.9530 -0.0754 1.2592 C 0 0 0 0 0 0 1.7820 -0.8491 0.4153 C 0 0 0 0 0 0 1.5101 -2.2812 0.2143 C 0 0 0 0 0 0 0.3269 -2.8295 -0.1424 C 0 0 0 0 0 0 -0.9176 -2.0162 -0.5297 C 0 0 2 0 0 0 -0.6515 -0.9766 -0.7272 H 0 0 0 0 0 0 -1.9995 -2.1370 0.5616 C 0 0 0 0 0 0 -2.8276 -3.3627 0.1422 C 0 0 0 0 0 0 -2.1561 -3.8498 -1.1571 C 0 0 2 0 0 0 -2.8788 -4.2744 -1.8555 H 0 0 0 0 0 0 -2.4460 -1.7568 -2.4862 C 0 0 0 0 0 0 -1.0489 -4.8663 -0.8391 C 0 0 0 0 0 0 -1.1271 -6.1860 -1.1220 C 0 0 0 0 0 0 -2.3014 -6.8954 -1.6539 C 0 0 0 0 0 0 -3.5622 -6.7605 -1.0290 C 0 0 0 0 0 0 -4.6922 -7.4237 -1.5420 C 0 0 0 0 0 0 -4.5708 -8.2341 -2.6843 C 0 0 0 0 0 0 -3.3181 -8.3876 -3.3054 C 0 0 0 0 0 0 -2.1808 -7.7263 -2.7950 C 0 0 0 0 0 0 -0.8411 -7.9275 -3.4841 C 0 0 0 0 0 0 0.2298 -4.3153 -0.2908 C 0 0 0 0 0 0 1.1762 -5.0491 -0.0146 O 0 0 0 0 0 0 3.2681 -1.5301 -1.9168 H 0 0 0 0 0 0 4.5638 -0.3825 -1.5924 H 0 0 0 0 0 0 4.3529 -1.7773 -0.5394 H 0 0 0 0 0 0 3.9589 1.6286 -0.5273 H 0 0 0 0 0 0 2.4775 2.9638 0.9339 H 0 0 0 0 0 0 0.5675 1.8818 2.0989 H 0 0 0 0 0 0 0.1349 -0.5306 1.7964 H 0 0 0 0 0 0 2.3482 -2.9296 0.4395 H 0 0 0 0 0 0 -2.6297 -1.2459 0.5814 H 0 0 0 0 0 0 -1.5747 -2.2478 1.5614 H 0 0 0 0 0 0 -3.8631 -3.0717 -0.0436 H 0 0 0 0 0 0 -2.8479 -4.1323 0.9166 H 0 0 0 0 0 0 -3.2789 -1.4027 -1.8768 H 0 0 0 0 0 0 -1.9136 -0.8830 -2.8652 H 0 0 0 0 0 0 -2.8614 -2.2861 -3.3453 H 0 0 0 0 0 0 -0.2845 -6.8276 -0.8946 H 0 0 0 0 0 0 -3.6730 -6.1681 -0.1335 H 0 0 0 0 0 0 -5.6512 -7.3257 -1.0529 H 0 0 0 0 0 0 -5.4351 -8.7526 -3.0760 H 0 0 0 0 0 0 -3.2367 -9.0269 -4.1736 H 0 0 0 0 0 0 -0.1437 -8.4360 -2.8174 H 0 0 0 0 0 0 -0.9429 -8.5374 -4.3825 H 0 0 0 0 0 0 -0.4067 -6.9724 -3.7787 H 0 0 0 0 0 0 -1.5262 -2.6388 -1.7243 N 0 3 0 0 0 0 -0.7959 -2.9111 -2.3703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 51 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 51 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03895525 > 10_S_51_9_12_11 > 14_R_51_17_13_15 > 63.827 > 0.000119739 > 1 > 10_S_51_9_12_11 > 14_R_51_17_13_15 > 10_S_51_9_12_11 > 14_R_51_17_13_15 > ZINC03895525-2648 $$$$ ZINC03896335 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.9113 4.3634 -0.1964 C 0 0 0 0 0 0 0.8366 3.5422 0.2358 O 0 0 0 0 0 0 0.9842 2.1756 0.1524 C 0 0 0 0 0 0 -0.1182 1.3914 0.5407 C 0 0 0 0 0 0 -0.0595 -0.0145 0.4881 C 0 0 0 0 0 0 1.1116 -0.6702 0.0477 C 0 0 0 0 0 0 2.2217 0.1164 -0.3446 C 0 0 0 0 0 0 2.1597 1.5238 -0.2935 C 0 0 0 0 0 0 1.1392 -2.1616 0.0080 C 0 0 0 0 0 0 0.1580 -2.8619 0.2714 O 0 0 0 0 0 0 2.3741 -2.6542 -0.3147 O 0 0 0 0 0 0 2.3802 -4.0581 -0.4333 N 0 0 0 0 0 0 3.5374 -4.5713 -0.4017 C 0 0 0 0 0 0 4.8694 -3.8495 -0.2144 C 0 0 0 0 0 0 5.6543 -4.4364 0.9769 C 0 0 0 0 0 0 4.5168 -6.6172 0.7000 C 0 0 0 0 0 0 3.7192 -6.0717 -0.5010 C 0 0 0 0 0 0 6.6132 -6.4939 1.9997 C 0 0 0 0 0 0 8.0639 -6.0624 1.9120 C 0 0 0 0 0 0 8.9305 -6.6826 0.9849 C 0 0 0 0 0 0 10.2727 -6.2683 0.8878 C 0 0 0 0 0 0 10.7546 -5.2379 1.7168 C 0 0 0 0 0 0 9.8969 -4.6244 2.6489 C 0 0 0 0 0 0 8.5543 -5.0362 2.7495 C 0 0 0 0 0 0 2.1455 4.1932 -1.2481 H 0 0 0 0 0 0 1.6295 5.4107 -0.0874 H 0 0 0 0 0 0 2.8057 4.1988 0.4058 H 0 0 0 0 0 0 -1.0218 1.8774 0.8802 H 0 0 0 0 0 0 -0.9255 -0.5878 0.7898 H 0 0 0 0 0 0 3.1318 -0.3438 -0.6979 H 0 0 0 0 0 0 3.0276 2.0847 -0.6048 H 0 0 0 0 0 0 5.4457 -3.9451 -1.1356 H 0 0 0 0 0 0 4.7371 -2.7783 -0.0603 H 0 0 0 0 0 0 5.1410 -4.1867 1.9082 H 0 0 0 0 0 0 6.6285 -3.9475 1.0217 H 0 0 0 0 0 0 3.9198 -6.5152 1.6093 H 0 0 0 0 0 0 4.6849 -7.6865 0.5594 H 0 0 0 0 0 0 2.7421 -6.5574 -0.5503 H 0 0 0 0 0 0 4.2220 -6.3035 -1.4409 H 0 0 0 0 0 0 6.1862 -6.2113 2.9642 H 0 0 0 0 0 0 6.5883 -7.5849 1.9600 H 0 0 0 0 0 0 8.5888 -7.4864 0.3477 H 0 0 0 0 0 0 10.9418 -6.7449 0.1839 H 0 0 0 0 0 0 11.7878 -4.9253 1.6458 H 0 0 0 0 0 0 10.2768 -3.8419 3.2920 H 0 0 0 0 0 0 7.9164 -4.5572 3.4796 H 0 0 0 0 0 0 5.8197 -5.9176 0.8833 N 0 3 2 0 0 0 6.3759 -6.0961 0.0574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 47 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03896335 > 46.467 > 4.40043e-05 > 1 > 47_S_18_15_16_48 > 47_S_18_15_16_48 > ZINC03896335-2649 $$$$ ZINC03896341 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 13.1142 4.7376 -1.5725 C 0 0 0 0 0 0 11.6603 4.2564 -1.4965 C 0 0 0 0 0 0 10.9148 4.8280 -0.2809 C 0 0 0 0 0 0 9.4543 4.3401 -0.2077 C 0 0 0 0 0 0 9.1055 4.5256 2.2391 C 0 0 0 0 0 0 7.2081 4.8564 0.6770 C 0 0 0 0 0 0 6.3792 5.8543 1.5241 C 0 0 0 0 0 0 4.9648 5.8322 1.1688 N 0 0 0 0 0 0 4.4770 6.3133 0.0187 C 0 0 0 0 0 0 5.2129 6.7528 -0.8622 O 0 0 0 0 0 0 2.9820 6.2691 -0.0974 C 0 0 0 0 0 0 2.3203 5.0860 0.2949 C 0 0 0 0 0 0 0.9212 5.0073 0.1874 C 0 0 0 0 0 0 0.1900 6.0359 -0.2738 N 0 0 0 0 0 0 0.7944 7.1744 -0.6595 C 0 0 0 0 0 0 2.2038 7.3516 -0.5929 C 0 0 0 0 0 0 2.7656 8.5891 -1.0044 C 0 0 0 0 0 0 1.9457 9.6290 -1.4798 C 0 0 0 0 0 0 0.5549 9.4499 -1.5481 C 0 0 0 0 0 0 -0.0065 8.2286 -1.1371 C 0 0 0 0 0 0 0.1514 3.8160 0.5621 C 0 0 0 0 0 0 -1.2055 3.6194 0.4782 C 0 0 0 0 0 0 -1.6226 2.3328 0.9323 C 0 0 0 0 0 0 -0.5781 1.5559 1.3604 C 0 0 0 0 0 0 0.9430 2.3948 1.2121 S 0 0 0 0 0 0 13.1737 5.8235 -1.6556 H 0 0 0 0 0 0 13.6835 4.4369 -0.6921 H 0 0 0 0 0 0 13.6172 4.3167 -2.4445 H 0 0 0 0 0 0 11.6503 3.1656 -1.4621 H 0 0 0 0 0 0 11.1474 4.5383 -2.4178 H 0 0 0 0 0 0 10.9416 5.9178 -0.3334 H 0 0 0 0 0 0 11.4648 4.5453 0.6170 H 0 0 0 0 0 0 9.4185 3.2534 -0.1068 H 0 0 0 0 0 0 8.9882 4.5701 -1.1681 H 0 0 0 0 0 0 8.9216 3.4578 2.3713 H 0 0 0 0 0 0 10.1673 4.7035 2.4087 H 0 0 0 0 0 0 8.5809 5.0562 3.0334 H 0 0 0 0 0 0 6.8887 3.8315 0.8756 H 0 0 0 0 0 0 6.9981 5.0335 -0.3786 H 0 0 0 0 0 0 6.7529 6.8727 1.3950 H 0 0 0 0 0 0 6.4496 5.6267 2.5877 H 0 0 0 0 0 0 4.2749 5.5387 1.8481 H 0 0 0 0 0 0 2.8777 4.2307 0.6426 H 0 0 0 0 0 0 3.8283 8.7715 -0.9727 H 0 0 0 0 0 0 2.3834 10.5667 -1.7967 H 0 0 0 0 0 0 -0.0804 10.2446 -1.9140 H 0 0 0 0 0 0 -1.0751 8.0851 -1.1855 H 0 0 0 0 0 0 -1.9022 4.3573 0.1063 H 0 0 0 0 0 0 -2.6605 2.0303 0.9270 H 0 0 0 0 0 0 -0.6113 0.5477 1.7498 H 0 0 0 0 0 0 8.6769 4.9823 0.8899 N 0 3 2 0 0 0 8.8780 5.9717 0.8207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 51 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03896341 > 51_S_6_4_5_52 > -5.05589 > 7.32367e-05 > 1 > 51_S_6_4_5_52 > 51_S_6_4_5_52 > ZINC03896341-2650 $$$$ ZINC03897550 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.9500 -1.9502 2.7204 C 0 0 0 0 0 0 -2.8034 -1.3420 0.5862 C 0 0 1 0 0 0 -2.5637 -2.4047 0.5108 H 0 0 0 0 0 0 -4.0394 -0.9793 -0.2675 C 0 0 0 0 0 0 -4.7946 0.0839 0.5526 C 0 0 0 0 0 0 -3.8649 0.3526 1.7446 C 0 0 2 0 0 0 -4.3863 0.7077 2.6357 H 0 0 0 0 0 0 -2.8042 1.3622 1.3193 C 0 0 0 0 0 0 -1.7134 0.9790 0.6147 C 0 0 0 0 0 0 -1.5636 -0.4978 0.1937 C 0 0 0 0 0 0 -0.7597 1.8942 0.1007 N 0 0 0 0 0 0 -1.2592 3.2046 -0.3668 C 0 0 0 0 0 0 -0.9891 4.3473 0.6338 C 0 0 0 0 0 0 -1.5378 5.6634 0.1255 C 0 0 0 0 0 0 -0.7939 6.4196 -0.8048 C 0 0 0 0 0 0 -1.3016 7.6403 -1.2894 C 0 0 0 0 0 0 -2.5533 8.1087 -0.8460 C 0 0 0 0 0 0 -3.2976 7.3563 0.0830 C 0 0 0 0 0 0 -2.7918 6.1347 0.5686 C 0 0 0 0 0 0 0.5769 1.6432 0.2275 C 0 0 0 0 0 0 1.0186 0.7722 0.9790 O 0 0 0 0 0 0 1.5539 2.4759 -0.5564 C 0 0 0 0 0 0 1.4834 2.5519 -1.9672 C 0 0 0 0 0 0 2.4160 3.3257 -2.6853 C 0 0 0 0 0 0 3.4373 4.0116 -2.0013 C 0 0 0 0 0 0 3.5344 3.9138 -0.6004 C 0 0 0 0 0 0 2.6019 3.1405 0.1181 C 0 0 0 0 0 0 -4.8803 -2.2176 2.2172 H 0 0 0 0 0 0 -3.3653 -2.8622 2.8498 H 0 0 0 0 0 0 -4.1994 -1.5749 3.7139 H 0 0 0 0 0 0 -3.7607 -0.6112 -1.2566 H 0 0 0 0 0 0 -4.6752 -1.8529 -0.4220 H 0 0 0 0 0 0 -5.7527 -0.3127 0.8928 H 0 0 0 0 0 0 -5.0090 0.9842 -0.0269 H 0 0 0 0 0 0 -2.9863 2.3970 1.5776 H 0 0 0 0 0 0 -1.3657 -0.5680 -0.8778 H 0 0 0 0 0 0 -0.6980 -0.9375 0.6905 H 0 0 0 0 0 0 -0.8334 3.4618 -1.3350 H 0 0 0 0 0 0 -2.3291 3.1517 -0.5713 H 0 0 0 0 0 0 -1.4256 4.1274 1.6081 H 0 0 0 0 0 0 0.0802 4.4751 0.8061 H 0 0 0 0 0 0 0.1692 6.0698 -1.1505 H 0 0 0 0 0 0 -0.7297 8.2202 -1.9999 H 0 0 0 0 0 0 -2.9403 9.0475 -1.2164 H 0 0 0 0 0 0 -4.2558 7.7215 0.4242 H 0 0 0 0 0 0 -3.3716 5.5701 1.2834 H 0 0 0 0 0 0 0.7159 2.0174 -2.5084 H 0 0 0 0 0 0 2.3560 3.3883 -3.7629 H 0 0 0 0 0 0 4.1563 4.6016 -2.5524 H 0 0 0 0 0 0 4.3302 4.4265 -0.0783 H 0 0 0 0 0 0 2.6927 3.0601 1.1926 H 0 0 0 0 0 0 -3.1746 -0.9400 1.9600 N 0 3 1 0 0 0 -2.3220 -0.7639 2.4762 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 52 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03897550 > 2_S_52_10_4_3 > 6_R_52_8_5_7 > 52_S_6_2_1_53 > 99.5195 > 6.52057e-05 > 1 > 2_S_52_10_4_3 > 6_R_52_8_5_7 > 52_S_6_2_1_53 > 2_S_52_10_4_3 > 6_R_52_8_5_7 > 52_S_6_2_1_53 > ZINC03897550-2651 $$$$ ZINC03897554 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.6072 7.2916 0.4958 C 0 0 0 0 0 0 3.1629 5.4524 -1.1007 C 0 0 1 0 0 0 2.5732 6.0176 -1.8257 H 0 0 0 0 0 0 4.6750 5.7285 -1.2654 C 0 0 0 0 0 0 5.2410 5.7304 0.1685 C 0 0 0 0 0 0 4.0424 5.3152 1.0344 C 0 0 2 0 0 0 4.0975 5.6772 2.0630 H 0 0 0 0 0 0 3.9434 3.7938 1.0150 C 0 0 0 0 0 0 3.3759 3.1389 -0.0248 C 0 0 0 0 0 0 2.8372 3.9394 -1.2266 C 0 0 0 0 0 0 3.4734 1.7299 -0.1723 N 0 0 0 0 0 0 4.7579 1.1510 0.0996 C 0 0 0 0 0 0 5.9309 1.7273 -0.4438 C 0 0 0 0 0 0 7.1982 1.1825 -0.1588 C 0 0 0 0 0 0 7.3188 0.0488 0.6808 C 0 0 0 0 0 0 6.1510 -0.5226 1.2205 C 0 0 0 0 0 0 4.8826 0.0159 0.9349 C 0 0 0 0 0 0 8.5142 -0.5454 1.0167 O 0 0 0 0 0 0 9.7002 -0.0728 0.3945 C 0 0 0 0 0 0 2.4358 0.9396 -0.5843 C 0 0 0 0 0 0 2.6167 -0.1532 -1.1197 O 0 0 0 0 0 0 1.1060 1.4894 -0.3453 C 0 0 0 0 0 0 0.0581 1.1023 -1.0985 C 0 0 0 0 0 0 -1.3295 1.5701 -0.9490 C 0 0 0 0 0 0 -1.7753 2.2732 0.1951 C 0 0 0 0 0 0 -3.1060 2.7278 0.2816 C 0 0 0 0 0 0 -4.0024 2.4926 -0.7772 C 0 0 0 0 0 0 -3.5669 1.7993 -1.9214 C 0 0 0 0 0 0 -2.2374 1.3427 -2.0055 C 0 0 0 0 0 0 1.7215 7.5985 -0.0624 H 0 0 0 0 0 0 2.4236 7.5071 1.5494 H 0 0 0 0 0 0 3.4414 7.9126 0.1658 H 0 0 0 0 0 0 5.1620 4.9835 -1.8972 H 0 0 0 0 0 0 4.8442 6.6995 -1.7343 H 0 0 0 0 0 0 5.5840 6.7308 0.4382 H 0 0 0 0 0 0 6.0954 5.0596 0.2815 H 0 0 0 0 0 0 4.4267 3.2539 1.8211 H 0 0 0 0 0 0 3.2343 3.5321 -2.1591 H 0 0 0 0 0 0 1.7539 3.8322 -1.2878 H 0 0 0 0 0 0 5.8700 2.5839 -1.0980 H 0 0 0 0 0 0 8.0667 1.6477 -0.5995 H 0 0 0 0 0 0 6.2331 -1.3928 1.8564 H 0 0 0 0 0 0 4.0100 -0.4580 1.3622 H 0 0 0 0 0 0 9.6408 -0.1530 -0.6918 H 0 0 0 0 0 0 9.9104 0.9611 0.6709 H 0 0 0 0 0 0 10.5444 -0.6790 0.7232 H 0 0 0 0 0 0 0.9641 2.2020 0.4500 H 0 0 0 0 0 0 0.2222 0.3747 -1.8844 H 0 0 0 0 0 0 -1.1191 2.4507 1.0321 H 0 0 0 0 0 0 -3.4462 3.2486 1.1652 H 0 0 0 0 0 0 -5.0256 2.8352 -0.7098 H 0 0 0 0 0 0 -4.2548 1.6125 -2.7340 H 0 0 0 0 0 0 -1.9207 0.8109 -2.8917 H 0 0 0 0 0 0 2.8722 5.8453 0.2965 N 0 3 1 0 0 0 2.0473 5.3495 0.6053 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 2 54 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 54 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03897554 > 2_S_54_10_4_3 > 6_R_54_8_5_7 > 54_S_6_2_1_55 > 113.047 > 0.000130183 > 1 > 2_S_54_10_4_3 > 6_R_54_8_5_7 > 54_S_6_2_1_55 > 2_S_54_10_4_3 > 6_R_54_8_5_7 > 54_S_6_2_1_55 > ZINC03897554-2652 $$$$ ZINC03897564 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.4361 3.4741 -1.7226 C 0 0 0 0 0 0 -2.8358 3.8387 -0.3567 C 0 0 0 0 0 0 -3.7850 3.4754 0.7949 C 0 0 0 0 0 0 -1.4607 3.2105 -0.1661 C 0 0 0 0 0 0 -1.3119 1.8073 -0.1483 C 0 0 0 0 0 0 -0.0422 1.2263 0.0249 C 0 0 0 0 0 0 1.0908 2.0466 0.1816 C 0 0 0 0 0 0 0.9544 3.4541 0.1582 C 0 0 0 0 0 0 -0.3227 4.0295 -0.0120 C 0 0 0 0 0 0 2.1740 4.3476 0.3138 C 0 0 0 0 0 0 2.2806 4.2535 2.7960 C 0 0 0 0 0 0 3.0829 3.6778 3.9731 C 0 0 0 0 0 0 4.4802 4.1135 3.9368 N 0 0 0 0 0 0 5.1654 3.8887 2.6632 C 0 0 0 0 0 0 4.3581 4.4476 1.4785 C 0 0 0 0 0 0 5.1357 4.5370 5.0468 C 0 0 0 0 0 0 6.4733 4.1456 5.2896 C 0 0 0 0 0 0 7.1538 4.5870 6.4410 C 0 0 0 0 0 0 6.5067 5.4280 7.3644 C 0 0 0 0 0 0 5.1773 5.8259 7.1337 C 0 0 0 0 0 0 4.4963 5.3828 5.9831 C 0 0 0 0 0 0 2.3186 1.4807 0.3859 O 0 0 0 0 0 0 -3.6073 2.4017 -1.8184 H 0 0 0 0 0 0 -4.3938 3.9728 -1.8761 H 0 0 0 0 0 0 -2.7760 3.7783 -2.5355 H 0 0 0 0 0 0 -2.7159 4.9231 -0.3413 H 0 0 0 0 0 0 -3.3722 3.7813 1.7565 H 0 0 0 0 0 0 -4.7486 3.9730 0.6800 H 0 0 0 0 0 0 -3.9753 2.4028 0.8411 H 0 0 0 0 0 0 -2.1761 1.1688 -0.2680 H 0 0 0 0 0 0 0.0401 0.1486 0.0414 H 0 0 0 0 0 0 -0.4378 5.1042 -0.0361 H 0 0 0 0 0 0 2.7768 4.2255 -0.5877 H 0 0 0 0 0 0 1.8902 5.4000 0.3672 H 0 0 0 0 0 0 2.1704 5.3327 2.9159 H 0 0 0 0 0 0 1.2749 3.8304 2.8089 H 0 0 0 0 0 0 3.0667 2.5870 3.9349 H 0 0 0 0 0 0 2.5988 3.9397 4.9148 H 0 0 0 0 0 0 5.3359 2.8177 2.5396 H 0 0 0 0 0 0 6.1501 4.3604 2.6664 H 0 0 0 0 0 0 4.8413 4.1571 0.5442 H 0 0 0 0 0 0 4.3634 5.5387 1.5127 H 0 0 0 0 0 0 6.9933 3.4868 4.6106 H 0 0 0 0 0 0 8.1734 4.2762 6.6194 H 0 0 0 0 0 0 7.0291 5.7666 8.2486 H 0 0 0 0 0 0 4.6805 6.4749 7.8408 H 0 0 0 0 0 0 3.4836 5.7217 5.8288 H 0 0 0 0 0 0 2.3088 0.5446 0.2101 H 0 0 0 0 0 0 2.9582 3.9601 1.5077 N 0 3 0 0 0 0 3.0031 2.9469 1.4312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 49 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03897564 > 20.9347 > 7.87756e-05 > 1 > ZINC03897564-2653 $$$$ ZINC03897565 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 1.4884 4.9370 -7.9597 C 0 0 0 0 0 0 0.4012 4.2378 -8.8132 C 0 0 0 0 0 0 1.0978 3.7797 -10.1186 C 0 0 0 0 0 0 -0.6297 5.3182 -9.2231 C 0 0 0 0 0 0 -0.2850 3.0334 -8.0364 C 0 0 0 0 0 0 0.7825 2.0581 -7.4711 C 0 0 0 0 0 0 -1.1715 2.1916 -8.9888 C 0 0 0 0 0 0 -1.2156 3.5647 -6.8916 C 0 0 0 0 0 0 -1.4788 2.6157 -5.7269 C 0 0 0 0 0 0 -2.5674 1.7214 -5.7766 C 0 0 0 0 0 0 -2.8186 0.8454 -4.7046 C 0 0 0 0 0 0 -1.9830 0.8624 -3.5716 C 0 0 0 0 0 0 -0.8896 1.7574 -3.5114 C 0 0 0 0 0 0 -0.6478 2.6372 -4.5871 C 0 0 0 0 0 0 0.0255 1.7744 -2.2983 C 0 0 0 0 0 0 -0.0224 1.4605 0.1586 C 0 0 0 0 0 0 -0.9468 1.4527 1.3865 C 0 0 0 0 0 0 -1.6338 2.7346 1.5521 N 0 0 0 0 0 0 -2.3301 3.2224 0.3605 C 0 0 0 0 0 0 -1.4131 3.2174 -0.8745 C 0 0 0 0 0 0 -1.7611 3.3368 2.7614 C 0 0 0 0 0 0 -2.9785 3.9512 3.1382 C 0 0 0 0 0 0 -3.1094 4.5775 4.3929 C 0 0 0 0 0 0 -2.0238 4.6002 5.2872 C 0 0 0 0 0 0 -0.8073 3.9946 4.9238 C 0 0 0 0 0 0 -0.6772 3.3667 3.6697 C 0 0 0 0 0 0 -2.2489 0.0344 -2.5165 O 0 0 0 0 0 0 2.3340 4.2804 -7.7553 H 0 0 0 0 0 0 1.8983 5.8023 -8.4826 H 0 0 0 0 0 0 1.1154 5.3027 -7.0052 H 0 0 0 0 0 0 0.3912 3.3971 -10.8548 H 0 0 0 0 0 0 1.6120 4.6117 -10.6016 H 0 0 0 0 0 0 1.8507 3.0115 -9.9496 H 0 0 0 0 0 0 -1.1000 5.7992 -8.3662 H 0 0 0 0 0 0 -0.1552 6.1156 -9.7969 H 0 0 0 0 0 0 -1.4225 4.9169 -9.8533 H 0 0 0 0 0 0 0.3273 1.1641 -7.0438 H 0 0 0 0 0 0 1.4675 1.7030 -8.2391 H 0 0 0 0 0 0 1.3819 2.5151 -6.6851 H 0 0 0 0 0 0 -1.9463 2.7839 -9.4738 H 0 0 0 0 0 0 -0.5908 1.7041 -9.7715 H 0 0 0 0 0 0 -1.6780 1.3891 -8.4539 H 0 0 0 0 0 0 -2.1741 3.8853 -7.3034 H 0 0 0 0 0 0 -0.7981 4.4664 -6.4485 H 0 0 0 0 0 0 -3.2157 1.7042 -6.6418 H 0 0 0 0 0 0 -3.6623 0.1725 -4.7679 H 0 0 0 0 0 0 0.1873 3.3234 -4.5588 H 0 0 0 0 0 0 0.7600 2.5785 -2.3672 H 0 0 0 0 0 0 0.5805 0.8347 -2.3039 H 0 0 0 0 0 0 0.3890 0.4604 0.0113 H 0 0 0 0 0 0 0.8217 2.1301 0.3338 H 0 0 0 0 0 0 -1.7047 0.6748 1.2763 H 0 0 0 0 0 0 -0.3791 1.1771 2.2761 H 0 0 0 0 0 0 -2.6966 4.2390 0.5167 H 0 0 0 0 0 0 -3.2098 2.6000 0.1860 H 0 0 0 0 0 0 -0.6474 3.9876 -0.7652 H 0 0 0 0 0 0 -1.9997 3.4810 -1.7560 H 0 0 0 0 0 0 -3.8363 3.9366 2.4831 H 0 0 0 0 0 0 -4.0463 5.0380 4.6725 H 0 0 0 0 0 0 -2.1246 5.0810 6.2506 H 0 0 0 0 0 0 0.0284 4.0149 5.6087 H 0 0 0 0 0 0 0.2755 2.9280 3.4165 H 0 0 0 0 0 0 -2.8913 -0.6311 -2.7436 H 0 0 0 0 0 0 -0.7616 1.8947 -1.0508 N 0 3 0 0 0 0 -1.5111 1.2211 -1.1888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 15 64 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 16 64 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 20 64 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 25 61 1 0 0 0 26 62 1 0 0 0 27 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03897565 > 30.6958 > 7.60252e-05 > 1 > ZINC03897565-2654 $$$$ ZINC03898255 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.7623 0.6310 0.8143 C 0 0 0 0 0 0 -1.0553 1.5103 -0.4103 C 0 0 0 0 0 0 -2.4292 1.1950 -1.0203 C 0 0 0 0 0 0 -0.9179 2.9909 -0.0805 C 0 0 0 0 0 0 -1.7622 3.5972 0.8733 C 0 0 0 0 0 0 -1.6321 4.9673 1.1708 C 0 0 0 0 0 0 -0.6550 5.7526 0.5240 C 0 0 0 0 0 0 0.1846 5.1440 -0.4352 C 0 0 0 0 0 0 0.0552 3.7742 -0.7343 C 0 0 0 0 0 0 -0.5451 7.1787 0.8710 C 0 0 0 0 0 0 0.5759 7.9089 1.0553 C 0 0 0 0 0 0 1.9911 7.3481 0.9952 C 0 0 0 0 0 0 0.4956 9.4014 1.3248 C 0 0 2 0 0 0 -0.5040 9.7947 1.1212 H 0 0 0 0 0 0 1.9899 10.6917 2.7213 C 0 0 0 0 0 0 1.8326 11.2626 1.3142 C 0 0 2 0 0 0 1.0106 11.9816 1.2861 H 0 0 0 0 0 0 1.4436 10.1084 0.5844 O 0 0 0 0 0 0 3.0894 11.9412 0.7936 C 0 0 0 0 0 0 3.9558 11.2654 -0.0924 C 0 0 0 0 0 0 5.1270 11.8949 -0.5599 C 0 0 0 0 0 0 5.4557 13.2080 -0.1496 C 0 0 0 0 0 0 4.5834 13.8771 0.7409 C 0 0 0 0 0 0 3.4112 13.2502 1.2103 C 0 0 0 0 0 0 6.6852 13.8666 -0.6394 N 0 3 0 0 0 0 6.9216 15.0050 -0.2502 O 0 0 0 0 0 0 7.4087 13.2390 -1.4049 O 0 5 0 0 0 0 -0.8058 -0.4276 0.5562 H 0 0 0 0 0 0 -1.4786 0.8029 1.6178 H 0 0 0 0 0 0 0.2344 0.8309 1.2088 H 0 0 0 0 0 0 -0.3067 1.2663 -1.1659 H 0 0 0 0 0 0 -2.4994 0.1455 -1.3079 H 0 0 0 0 0 0 -3.2402 1.3993 -0.3212 H 0 0 0 0 0 0 -2.6047 1.7920 -1.9159 H 0 0 0 0 0 0 -2.5160 3.0107 1.3786 H 0 0 0 0 0 0 -2.2923 5.4064 1.9042 H 0 0 0 0 0 0 0.9260 5.7233 -0.9653 H 0 0 0 0 0 0 0.7043 3.3286 -1.4747 H 0 0 0 0 0 0 -1.5011 7.6785 0.9436 H 0 0 0 0 0 0 2.4558 7.6067 0.0426 H 0 0 0 0 0 0 2.6177 7.7488 1.7906 H 0 0 0 0 0 0 2.0138 6.2635 1.0998 H 0 0 0 0 0 0 1.9513 11.4533 3.5011 H 0 0 0 0 0 0 2.9418 10.1640 2.8045 H 0 0 0 0 0 0 3.7286 10.2625 -0.4268 H 0 0 0 0 0 0 5.7791 11.3665 -1.2423 H 0 0 0 0 0 0 4.8168 14.8825 1.0646 H 0 0 0 0 0 0 2.7634 13.7888 1.8874 H 0 0 0 0 0 0 0.9057 9.7094 2.8191 N 0 3 0 0 0 0 1.2355 8.8669 3.2715 H 0 0 0 0 0 0 0.1177 10.0803 3.3315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 49 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 3 25 1 27 -1 49 1 M END > ZINC03898255 > 13_S_18_49_11_14 > 16_R_18_15_19_17 > 48.223 > 8.96996e-05 > 1 > 13_S_18_49_11_14 > 16_R_18_15_19_17 > 13_S_18_49_11_14 > 16_R_18_15_19_17 > ZINC03898255-2655 $$$$ ZINC03900058 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -10.0202 -0.0927 0.5479 C 0 0 0 0 0 0 -9.0112 -0.2630 1.6885 C 0 0 0 0 0 0 -7.6595 0.3320 1.3438 C 0 0 0 0 0 0 -7.3768 1.6758 1.6554 C 0 0 0 0 0 0 -6.1223 2.2273 1.3303 C 0 0 0 0 0 0 -5.1258 1.4553 0.6885 C 0 0 0 0 0 0 -5.4280 0.1082 0.3794 C 0 0 0 0 0 0 -6.6808 -0.4505 0.7012 C 0 0 0 0 0 0 -3.8049 2.0372 0.3615 C 0 0 0 0 0 0 -2.6273 1.2705 0.3458 C 0 0 0 0 0 0 -1.3992 1.8857 0.0278 C 0 0 0 0 0 0 -1.3872 3.2777 -0.2527 C 0 0 0 0 0 0 -0.1989 3.9910 -0.5604 C 0 0 0 0 0 0 -0.2454 5.3673 -0.8489 C 0 0 0 0 0 0 -1.4754 6.0453 -0.8339 C 0 0 0 0 0 0 -2.6522 5.3410 -0.5246 C 0 0 0 0 0 0 -2.6300 3.9667 -0.2242 C 0 0 0 0 0 0 -3.7895 3.3477 0.0586 N 0 0 0 0 0 0 -0.1558 1.0448 -0.0111 C 0 0 0 0 0 0 0.7667 1.2731 0.7659 O 0 0 0 0 0 0 -0.0901 0.0514 -0.9345 N 0 0 0 0 0 0 -0.9206 -0.0293 -2.1456 C 0 0 0 0 0 0 -0.0713 0.3204 -3.3849 C 0 0 0 0 0 0 1.9479 -0.5073 -2.1981 C 0 0 0 0 0 0 1.0614 -0.8580 -0.9896 C 0 0 0 0 0 0 1.9998 -0.1610 -4.6420 C 0 0 0 0 0 0 -10.9855 -0.5239 0.8138 H 0 0 0 0 0 0 -10.1788 0.9614 0.3181 H 0 0 0 0 0 0 -9.6742 -0.5844 -0.3615 H 0 0 0 0 0 0 -8.8911 -1.3210 1.9248 H 0 0 0 0 0 0 -9.3925 0.2095 2.5949 H 0 0 0 0 0 0 -8.1201 2.2905 2.1429 H 0 0 0 0 0 0 -5.9201 3.2597 1.5778 H 0 0 0 0 0 0 -4.6992 -0.5085 -0.1218 H 0 0 0 0 0 0 -6.8920 -1.4802 0.4507 H 0 0 0 0 0 0 -2.6647 0.2250 0.6159 H 0 0 0 0 0 0 0.7693 3.5144 -0.5521 H 0 0 0 0 0 0 0.6642 5.9129 -1.0651 H 0 0 0 0 0 0 -1.5177 7.1049 -1.0464 H 0 0 0 0 0 0 -3.5994 5.8590 -0.5022 H 0 0 0 0 0 0 -1.3203 -1.0414 -2.2285 H 0 0 0 0 0 0 -1.7954 0.6214 -2.1250 H 0 0 0 0 0 0 0.1979 1.3786 -3.3502 H 0 0 0 0 0 0 -0.6676 0.1820 -4.2888 H 0 0 0 0 0 0 2.4016 0.4742 -2.0422 H 0 0 0 0 0 0 2.7698 -1.2222 -2.2697 H 0 0 0 0 0 0 1.6568 -0.8382 -0.0734 H 0 0 0 0 0 0 0.6964 -1.8834 -1.0668 H 0 0 0 0 0 0 2.8552 -0.8338 -4.7249 H 0 0 0 0 0 0 1.4256 -0.2470 -5.5662 H 0 0 0 0 0 0 2.3803 0.8601 -4.5760 H 0 0 0 0 0 0 1.1665 -0.5034 -3.4645 N 0 3 0 0 0 0 0.8599 -1.4573 -3.6048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 52 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03900058 > 34.0922 > 9.26023e-05 > 1 > ZINC03900058-2656 $$$$ ZINC03900372 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.6727 0.7101 -1.6869 C 0 0 0 0 0 0 -2.1604 2.0333 -1.6129 O 0 0 0 0 0 0 -1.4884 2.4064 -0.4710 C 0 0 0 0 0 0 -1.1679 1.5266 0.5920 C 0 0 0 0 0 0 -0.4808 2.0012 1.7258 C 0 0 0 0 0 0 -0.0956 3.3527 1.8062 C 0 0 0 0 0 0 -0.3874 4.2351 0.7419 C 0 0 0 0 0 0 -1.0998 3.7567 -0.3777 C 0 0 0 0 0 0 -0.0025 5.6837 0.8091 C 0 0 0 0 0 0 -0.8383 6.5496 0.5660 O 0 0 0 0 0 0 1.2838 5.9994 1.1016 N 0 0 0 0 0 0 2.4352 5.1408 0.7950 C 0 0 0 0 0 0 3.1424 5.6566 -0.4760 C 0 0 0 0 0 0 2.3388 7.9527 0.0504 C 0 0 0 0 0 0 1.6801 7.3940 1.3232 C 0 0 0 0 0 0 4.1417 7.6372 -1.6086 C 0 0 0 0 0 0 5.5229 7.0261 -1.7791 C 0 0 0 0 0 0 5.7033 6.0422 -2.7771 C 0 0 0 0 0 0 6.9478 5.4098 -2.9408 C 0 0 0 0 0 0 8.0243 5.7530 -2.1059 C 0 0 0 0 0 0 7.8643 6.7385 -1.1124 C 0 0 0 0 0 0 6.6143 7.3932 -0.9446 C 0 0 0 0 0 0 6.4996 8.3921 0.0558 C 0 0 0 0 0 0 7.5983 8.7175 0.8740 C 0 0 0 0 0 0 8.8262 8.0545 0.7053 C 0 0 0 0 0 0 8.9593 7.0688 -0.2884 C 0 0 0 0 0 0 -3.2218 0.5883 -2.6206 H 0 0 0 0 0 0 -1.8707 -0.0291 -1.6782 H 0 0 0 0 0 0 -3.3646 0.5029 -0.8692 H 0 0 0 0 0 0 -1.4484 0.4843 0.5661 H 0 0 0 0 0 0 -0.2592 1.3247 2.5393 H 0 0 0 0 0 0 0.4142 3.7067 2.6912 H 0 0 0 0 0 0 -1.3607 4.4322 -1.1804 H 0 0 0 0 0 0 3.1193 5.1508 1.6453 H 0 0 0 0 0 0 2.1720 4.0929 0.6487 H 0 0 0 0 0 0 2.4977 5.4885 -1.3413 H 0 0 0 0 0 0 4.0443 5.0651 -0.6426 H 0 0 0 0 0 0 1.5964 8.0098 -0.7491 H 0 0 0 0 0 0 2.6783 8.9736 0.2346 H 0 0 0 0 0 0 0.8353 8.0219 1.6180 H 0 0 0 0 0 0 2.3729 7.4363 2.1653 H 0 0 0 0 0 0 3.5233 7.4373 -2.4859 H 0 0 0 0 0 0 4.2430 8.7228 -1.5626 H 0 0 0 0 0 0 4.8913 5.7574 -3.4321 H 0 0 0 0 0 0 7.0826 4.6596 -3.7083 H 0 0 0 0 0 0 8.9780 5.2607 -2.2385 H 0 0 0 0 0 0 5.5922 8.9513 0.2145 H 0 0 0 0 0 0 7.5093 9.4869 1.6286 H 0 0 0 0 0 0 9.6718 8.3085 1.3297 H 0 0 0 0 0 0 9.9109 6.5718 -0.4169 H 0 0 0 0 0 0 3.4819 7.1070 -0.3876 N 0 3 0 0 0 0 4.1843 7.1779 0.3367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 51 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03900372 > 60.906 > 0.000107835 > 1 > ZINC03900372-2657 $$$$ ZINC03900396 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.8322 -4.4237 0.8715 C 0 0 0 0 0 0 -4.5826 -3.3839 -0.0637 O 0 0 0 0 0 0 -3.4503 -2.6182 0.1001 C 0 0 0 0 0 0 -3.1813 -1.6610 -0.8972 C 0 0 0 0 0 0 -2.0472 -0.8305 -0.8149 C 0 0 0 0 0 0 -1.1699 -0.9301 0.2886 C 0 0 0 0 0 0 -1.4203 -1.9063 1.2764 C 0 0 0 0 0 0 -2.5537 -2.7393 1.1900 C 0 0 0 0 0 0 0.0554 -0.0652 0.3869 C 0 0 0 0 0 0 1.1340 -0.5688 0.6884 O 0 0 0 0 0 0 -0.0688 1.2681 0.1694 N 0 0 0 0 0 0 -1.2886 2.0429 0.4334 C 0 0 0 0 0 0 -1.1211 2.8642 1.7293 C 0 0 0 0 0 0 1.3349 2.9059 1.3522 C 0 0 0 0 0 0 1.1176 2.1224 0.0473 C 0 0 0 0 0 0 0.3248 4.4634 2.9773 C 0 0 0 0 0 0 -0.7373 5.5350 3.1278 C 0 0 0 0 0 0 -0.6370 6.7371 2.3941 C 0 0 0 0 0 0 -1.6361 7.7222 2.5114 C 0 0 0 0 0 0 -2.7391 7.5150 3.3636 C 0 0 0 0 0 0 -3.7422 8.4990 3.4807 C 0 0 0 0 0 0 -4.8402 8.2887 4.3371 C 0 0 0 0 0 0 -4.9380 7.0964 5.0799 C 0 0 0 0 0 0 -3.9385 6.1104 4.9677 C 0 0 0 0 0 0 -2.8376 6.3148 4.1098 C 0 0 0 0 0 0 -1.8351 5.3312 3.9923 C 0 0 0 0 0 0 -4.0163 -5.1475 0.8912 H 0 0 0 0 0 0 -4.9894 -4.0277 1.8755 H 0 0 0 0 0 0 -5.7379 -4.9571 0.5829 H 0 0 0 0 0 0 -3.8514 -1.5772 -1.7413 H 0 0 0 0 0 0 -1.8563 -0.1235 -1.6093 H 0 0 0 0 0 0 -0.7364 -2.0262 2.1052 H 0 0 0 0 0 0 -2.7099 -3.4703 1.9690 H 0 0 0 0 0 0 -1.4787 2.7004 -0.4166 H 0 0 0 0 0 0 -2.1829 1.4267 0.5303 H 0 0 0 0 0 0 -1.1053 2.1871 2.5859 H 0 0 0 0 0 0 -1.9975 3.5022 1.8551 H 0 0 0 0 0 0 1.5893 2.2111 2.1560 H 0 0 0 0 0 0 2.1896 3.5748 1.2357 H 0 0 0 0 0 0 2.0154 1.5509 -0.2018 H 0 0 0 0 0 0 0.9748 2.8055 -0.7916 H 0 0 0 0 0 0 0.3274 3.8021 3.8463 H 0 0 0 0 0 0 1.2985 4.9572 2.9639 H 0 0 0 0 0 0 0.2039 6.9276 1.7421 H 0 0 0 0 0 0 -1.5533 8.6431 1.9504 H 0 0 0 0 0 0 -3.6769 9.4204 2.9195 H 0 0 0 0 0 0 -5.6073 9.0451 4.4275 H 0 0 0 0 0 0 -5.7805 6.9410 5.7391 H 0 0 0 0 0 0 -4.0264 5.2032 5.5480 H 0 0 0 0 0 0 -1.9190 4.4230 4.5728 H 0 0 0 0 0 0 0.1247 3.6854 1.7279 N 0 3 0 0 0 0 -0.0028 4.3794 1.0041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 51 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03900396 > 65.1461 > 8.13738e-05 > 1 > ZINC03900396-2658 $$$$ ZINC03900433 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.7030 7.9373 0.2052 C 0 0 0 0 0 0 0.5771 7.0696 0.2983 O 0 0 0 0 0 0 0.7661 5.7302 0.0194 C 0 0 0 0 0 0 2.0427 5.1386 -0.1183 C 0 0 0 0 0 0 2.1625 3.7599 -0.3506 C 0 0 0 0 0 0 1.0156 2.9510 -0.4386 C 0 0 0 0 0 0 1.1749 1.5670 -0.6545 C 0 0 0 0 0 0 0.0503 0.7293 -0.7398 C 0 0 0 0 0 0 -1.2370 1.2760 -0.6089 C 0 0 0 0 0 0 -1.4029 2.6578 -0.3951 C 0 0 0 0 0 0 -0.2795 3.5216 -0.3088 C 0 0 0 0 0 0 -0.3951 4.9253 -0.0922 C 0 0 0 0 0 0 -1.7370 5.6356 0.0542 C 0 0 0 0 0 0 -2.0285 5.0560 2.4556 C 0 0 0 0 0 0 -2.2044 5.6305 3.8725 C 0 0 0 0 0 0 -3.3458 6.5516 3.8850 N 0 0 0 0 0 0 -3.1308 7.6926 2.9871 C 0 0 0 0 0 0 -2.9663 7.1803 1.5436 C 0 0 0 0 0 0 -4.5321 6.3581 4.5170 C 0 0 0 0 0 0 -5.3808 7.2439 4.5717 O 0 0 0 0 0 0 -4.8349 5.0396 5.1228 C 0 0 0 0 0 0 -5.5466 4.7357 6.2512 C 0 0 0 0 0 0 -5.5858 3.3165 6.3429 C 0 0 0 0 0 0 -4.9166 2.8498 5.2483 C 0 0 0 0 0 0 -4.4643 3.8853 4.4866 O 0 0 0 0 0 0 2.4401 7.7205 0.9798 H 0 0 0 0 0 0 2.1807 7.8727 -0.7739 H 0 0 0 0 0 0 1.3786 8.9689 0.3427 H 0 0 0 0 0 0 2.9537 5.7140 -0.0421 H 0 0 0 0 0 0 3.1462 3.3228 -0.4528 H 0 0 0 0 0 0 2.1618 1.1375 -0.7569 H 0 0 0 0 0 0 0.1766 -0.3314 -0.9081 H 0 0 0 0 0 0 -2.1003 0.6287 -0.6785 H 0 0 0 0 0 0 -2.4193 3.0010 -0.3072 H 0 0 0 0 0 0 -1.7273 6.4775 -0.6409 H 0 0 0 0 0 0 -2.5959 5.0407 -0.2453 H 0 0 0 0 0 0 -2.8796 4.4175 2.2104 H 0 0 0 0 0 0 -1.1450 4.4155 2.4376 H 0 0 0 0 0 0 -1.3098 6.1850 4.1615 H 0 0 0 0 0 0 -2.2750 4.8349 4.6144 H 0 0 0 0 0 0 -2.2414 8.2375 3.3079 H 0 0 0 0 0 0 -3.9427 8.4228 3.0222 H 0 0 0 0 0 0 -2.7302 8.0178 0.8844 H 0 0 0 0 0 0 -3.9159 6.7672 1.1969 H 0 0 0 0 0 0 -5.9895 5.4562 6.9250 H 0 0 0 0 0 0 -6.0583 2.7136 7.1064 H 0 0 0 0 0 0 -4.6941 1.8587 4.8773 H 0 0 0 0 0 0 -1.9071 6.1397 1.4382 N 0 3 0 0 0 0 -1.0296 6.6124 1.6231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03900433 > 59.9848 > 6.14641e-05 > 1 > ZINC03900433-2659 $$$$ ZINC03900520 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.4444 -4.9095 0.3043 C 0 0 0 0 0 0 -3.5754 -3.7556 -0.5138 O 0 0 0 0 0 0 -2.6210 -2.7694 -0.4069 C 0 0 0 0 0 0 -2.7254 -1.6851 -1.2995 C 0 0 0 0 0 0 -1.7960 -0.6279 -1.2645 C 0 0 0 0 0 0 -0.7523 -0.6281 -0.3115 C 0 0 0 0 0 0 -0.6275 -1.7256 0.5668 C 0 0 0 0 0 0 -1.5563 -2.7846 0.5274 C 0 0 0 0 0 0 0.2602 0.4818 -0.2687 C 0 0 0 0 0 0 1.4554 0.2131 -0.1831 O 0 0 0 0 0 0 -0.1782 1.7654 -0.2940 N 0 0 0 0 0 0 -1.4772 2.2100 0.2292 C 0 0 0 0 0 0 -1.2832 2.9233 1.5838 C 0 0 0 0 0 0 1.0140 3.5654 0.8864 C 0 0 0 0 0 0 0.7641 2.8770 -0.4655 C 0 0 0 0 0 0 -0.0426 4.7028 2.8080 C 0 0 0 0 0 0 -1.2758 5.4997 3.2009 C 0 0 0 0 0 0 -2.0951 5.0012 4.2386 C 0 0 0 0 0 0 -3.2739 5.6737 4.6042 C 0 0 0 0 0 0 -3.6471 6.8504 3.9337 C 0 0 0 0 0 0 -2.8369 7.3663 2.9035 C 0 0 0 0 0 0 -1.6367 6.7018 2.5324 C 0 0 0 0 0 0 -0.8401 7.2635 1.5021 C 0 0 0 0 0 0 -1.2384 8.4472 0.8518 C 0 0 0 0 0 0 -2.4336 9.0885 1.2206 C 0 0 0 0 0 0 -3.2296 8.5501 2.2468 C 0 0 0 0 0 0 -4.2499 -5.6069 0.0740 H 0 0 0 0 0 0 -2.5007 -5.4247 0.1200 H 0 0 0 0 0 0 -3.5193 -4.6585 1.3630 H 0 0 0 0 0 0 -3.5243 -1.6773 -2.0276 H 0 0 0 0 0 0 -1.8898 0.1767 -1.9795 H 0 0 0 0 0 0 0.1900 -1.7636 1.2734 H 0 0 0 0 0 0 -1.4263 -3.6030 1.2195 H 0 0 0 0 0 0 -1.9374 2.8825 -0.4967 H 0 0 0 0 0 0 -2.1916 1.3980 0.3676 H 0 0 0 0 0 0 -0.9834 2.1920 2.3373 H 0 0 0 0 0 0 -2.2431 3.3277 1.9095 H 0 0 0 0 0 0 1.5354 2.8773 1.5558 H 0 0 0 0 0 0 1.6752 4.4216 0.7411 H 0 0 0 0 0 0 1.7119 2.5530 -0.9031 H 0 0 0 0 0 0 0.3469 3.5838 -1.1846 H 0 0 0 0 0 0 0.2099 3.9793 3.5857 H 0 0 0 0 0 0 0.8093 5.3825 2.7521 H 0 0 0 0 0 0 -1.8329 4.0967 4.7699 H 0 0 0 0 0 0 -3.8967 5.2905 5.4014 H 0 0 0 0 0 0 -4.5563 7.3607 4.2211 H 0 0 0 0 0 0 0.0976 6.8312 1.1940 H 0 0 0 0 0 0 -0.6230 8.8774 0.0736 H 0 0 0 0 0 0 -2.7367 10.0008 0.7252 H 0 0 0 0 0 0 -4.1420 9.0566 2.5300 H 0 0 0 0 0 0 -0.2601 4.0064 1.5138 N 0 3 0 0 0 0 -0.6514 4.7119 0.9037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 51 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03900520 > 65.6287 > 6.79663e-05 > 1 > ZINC03900520-2660 $$$$ ZINC03901042 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.8767 3.9834 0.2371 C 0 0 0 0 0 0 1.5193 3.3227 0.1060 C 0 0 0 0 0 0 1.3396 2.2457 -0.7816 C 0 0 0 0 0 0 0.0752 1.6449 -0.9159 C 0 0 0 0 0 0 -1.0241 2.1047 -0.1547 C 0 0 0 0 0 0 -0.8414 3.1830 0.7608 C 0 0 0 0 0 0 0.4297 3.7896 0.8668 C 0 0 0 0 0 0 -1.9295 3.7211 1.6325 C 0 0 0 0 0 0 -2.1851 4.9227 1.6718 O 0 0 0 0 0 0 -2.7323 2.7279 2.4095 C 0 0 0 0 0 0 -2.1519 1.5345 2.9033 C 0 0 0 0 0 0 -2.9301 0.6058 3.6224 C 0 0 0 0 0 0 -4.2930 0.8651 3.8620 C 0 0 0 0 0 0 -4.8765 2.0542 3.3846 C 0 0 0 0 0 0 -4.0985 2.9834 2.6657 C 0 0 0 0 0 0 -2.3080 1.5289 -0.3654 N 0 0 0 0 0 0 -2.6072 0.2252 -0.2585 C 0 0 0 0 0 0 -1.7722 -0.6685 -0.1251 O 0 0 0 0 0 0 -4.0887 -0.1646 -0.2448 C 0 0 1 0 0 0 -4.5263 0.4101 0.5740 H 0 0 0 0 0 0 -4.8168 0.2353 -1.5476 C 0 0 0 0 0 0 -4.1862 -2.5625 -1.0583 C 0 0 0 0 0 0 -3.9995 -4.0117 -0.5783 C 0 0 0 0 0 0 -5.0645 -4.3909 0.4602 C 0 0 0 0 0 0 -5.0562 -3.3858 1.6206 C 0 0 0 0 0 0 -5.2133 -1.9413 1.1131 C 0 0 0 0 0 0 2.9584 4.8185 -0.4593 H 0 0 0 0 0 0 3.0306 4.3643 1.2473 H 0 0 0 0 0 0 3.6793 3.2775 0.0203 H 0 0 0 0 0 0 2.1690 1.8841 -1.3734 H 0 0 0 0 0 0 -0.0407 0.8328 -1.6194 H 0 0 0 0 0 0 0.5713 4.6202 1.5460 H 0 0 0 0 0 0 -1.1009 1.3303 2.7440 H 0 0 0 0 0 0 -2.4704 -0.2899 4.0173 H 0 0 0 0 0 0 -4.8830 0.1706 4.4441 H 0 0 0 0 0 0 -5.9150 2.2708 3.5958 H 0 0 0 0 0 0 -4.5497 3.9063 2.3241 H 0 0 0 0 0 0 -3.0779 2.1799 -0.4215 H 0 0 0 0 0 0 -5.8596 -0.0837 -1.5370 H 0 0 0 0 0 0 -4.8226 1.3185 -1.6777 H 0 0 0 0 0 0 -4.3425 -0.1841 -2.4363 H 0 0 0 0 0 0 -5.1240 -2.4806 -1.6106 H 0 0 0 0 0 0 -3.3821 -2.3134 -1.7534 H 0 0 0 0 0 0 -3.0029 -4.1384 -0.1509 H 0 0 0 0 0 0 -4.0513 -4.6953 -1.4279 H 0 0 0 0 0 0 -4.8821 -5.4000 0.8348 H 0 0 0 0 0 0 -6.0506 -4.4132 -0.0076 H 0 0 0 0 0 0 -4.1263 -3.4841 2.1839 H 0 0 0 0 0 0 -5.8586 -3.6242 2.3214 H 0 0 0 0 0 0 -5.1345 -1.2618 1.9634 H 0 0 0 0 0 0 -6.2073 -1.7975 0.6852 H 0 0 0 0 0 0 -4.1805 -1.6162 0.0935 N 0 3 0 0 0 0 -3.2712 -1.7607 0.5278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 52 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03901042 > 19_R_52_17_21_20 > 61.8416 > 9.50368e-05 > 1 > 19_R_52_17_21_20 > 19_R_52_17_21_20 > ZINC03901042-2661 $$$$ ZINC03901563 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9416 2.0888 -1.6597 C 0 0 0 0 0 0 0.7119 1.2877 -2.1170 C 0 0 0 0 0 0 -1.7696 1.4512 -2.1393 C 0 0 0 0 0 0 -2.0198 2.5919 -3.1385 C 0 0 0 0 0 0 -0.5712 1.0317 -0.0095 C 0 0 0 0 0 0 -1.5220 1.7969 0.9035 C 0 0 0 0 0 0 -1.3717 3.1954 1.0623 C 0 0 0 0 0 0 -2.2317 3.9073 1.9191 C 0 0 0 0 0 0 -3.2512 3.2287 2.6106 C 0 0 0 0 0 0 -3.4186 1.8364 2.4484 C 0 0 0 0 0 0 -2.5519 1.1161 1.5957 C 0 0 0 0 0 0 -2.6873 -0.2425 1.4277 O 0 0 0 0 0 0 -3.7254 -0.8967 2.0458 C 0 0 0 0 0 0 -4.6439 -0.3245 2.8532 C 0 0 0 0 0 0 -4.5036 1.1161 3.1636 C 0 0 0 0 0 0 -5.2288 1.6938 3.9736 O 0 0 0 0 0 0 -5.6923 -1.1547 3.4708 C 0 0 0 0 0 0 -5.3210 -2.2054 4.3381 C 0 0 0 0 0 0 -6.3093 -3.0013 4.9449 C 0 0 0 0 0 0 -7.6681 -2.7507 4.6821 C 0 0 0 0 0 0 -8.0410 -1.7088 3.8110 C 0 0 0 0 0 0 -7.0564 -0.8979 3.1923 C 0 0 0 0 0 0 -7.3534 0.1161 2.3048 O 0 0 0 0 0 0 -8.7002 0.5615 2.2286 C 0 0 0 0 0 0 -0.4077 3.8657 0.3609 O 0 0 0 0 0 0 2.2162 1.8846 -0.6247 H 0 0 0 0 0 0 2.8094 1.8398 -2.2726 H 0 0 0 0 0 0 1.7784 3.1633 -1.7559 H 0 0 0 0 0 0 0.9008 0.2153 -2.0382 H 0 0 0 0 0 0 0.5692 1.4868 -3.1797 H 0 0 0 0 0 0 -1.7460 0.4875 -2.6515 H 0 0 0 0 0 0 -2.6312 1.4108 -1.4707 H 0 0 0 0 0 0 -1.2453 2.6602 -3.9026 H 0 0 0 0 0 0 -2.9669 2.4415 -3.6594 H 0 0 0 0 0 0 -2.0815 3.5578 -2.6348 H 0 0 0 0 0 0 -0.8376 -0.0224 -0.0939 H 0 0 0 0 0 0 0.4078 1.0621 0.4688 H 0 0 0 0 0 0 -2.1325 4.9758 2.0530 H 0 0 0 0 0 0 -3.9133 3.7806 3.2654 H 0 0 0 0 0 0 -3.7384 -1.9481 1.7967 H 0 0 0 0 0 0 -4.2799 -2.3971 4.5533 H 0 0 0 0 0 0 -6.0273 -3.8008 5.6157 H 0 0 0 0 0 0 -8.4287 -3.3607 5.1485 H 0 0 0 0 0 0 -9.0938 -1.5575 3.6282 H 0 0 0 0 0 0 -8.7512 1.4460 1.5938 H 0 0 0 0 0 0 -9.3463 -0.1980 1.7867 H 0 0 0 0 0 0 -9.0865 0.8390 3.2106 H 0 0 0 0 0 0 -0.2920 4.7579 0.6743 H 0 0 0 0 0 0 -0.5166 1.6486 -1.3594 N 0 3 0 0 0 0 -0.4582 2.6404 -1.1365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03901563 > 34.9333 > 4.3358e-05 > 1 > ZINC03901563-2662 $$$$ ZINC03901576 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.1259 0.6732 -4.6540 C 0 0 0 0 0 0 4.7030 1.7697 -3.6730 C 0 0 1 0 0 0 3.8047 2.2554 -4.0594 H 0 0 0 0 0 0 4.4394 1.2187 -2.2585 C 0 0 0 0 0 0 5.2193 3.3481 -1.3416 C 0 0 0 0 0 0 5.4544 3.8450 -2.7813 C 0 0 2 0 0 0 4.5568 4.3379 -3.1604 H 0 0 0 0 0 0 5.7580 2.7199 -3.5959 O 0 0 0 0 0 0 6.6267 4.8251 -2.8742 C 0 0 0 0 0 0 3.8355 1.8581 0.0644 C 0 0 0 0 0 0 2.5033 1.1162 0.1221 C 0 0 0 0 0 0 2.4527 -0.2663 0.4130 C 0 0 0 0 0 0 1.2097 -0.9196 0.5108 C 0 0 0 0 0 0 0.0164 -0.2029 0.3050 C 0 0 0 0 0 0 0.0537 1.1705 -0.0209 C 0 0 0 0 0 0 1.3017 1.8269 -0.1082 C 0 0 0 0 0 0 1.3835 3.1614 -0.4406 O 0 0 0 0 0 0 0.2914 3.9447 -0.6774 C 0 0 0 0 0 0 0.4226 5.1190 -1.0043 O 0 0 0 0 0 0 -1.0243 3.2847 -0.5468 C 0 0 0 0 0 0 -1.1595 1.9721 -0.2684 C 0 0 0 0 0 0 -2.5143 1.4156 -0.1233 C 0 0 0 0 0 0 -2.9573 0.3960 -0.9928 C 0 0 0 0 0 0 -4.2564 -0.1309 -0.8554 C 0 0 0 0 0 0 -5.1145 0.3618 0.1469 C 0 0 0 0 0 0 -4.6756 1.3832 1.0117 C 0 0 0 0 0 0 -3.3772 1.9124 0.8767 C 0 0 0 0 0 0 3.6042 -0.9749 0.5926 O 0 0 0 0 0 0 6.0396 0.1761 -4.3262 H 0 0 0 0 0 0 4.3511 -0.0867 -4.7600 H 0 0 0 0 0 0 5.3164 1.0892 -5.6440 H 0 0 0 0 0 0 5.3078 0.6578 -1.9066 H 0 0 0 0 0 0 3.6063 0.5145 -2.2918 H 0 0 0 0 0 0 4.9483 4.1912 -0.7029 H 0 0 0 0 0 0 6.1411 2.9254 -0.9362 H 0 0 0 0 0 0 7.5566 4.3688 -2.5333 H 0 0 0 0 0 0 6.7801 5.1514 -3.9036 H 0 0 0 0 0 0 6.4496 5.7160 -2.2707 H 0 0 0 0 0 0 3.7591 2.7136 0.7378 H 0 0 0 0 0 0 4.6571 1.2533 0.4506 H 0 0 0 0 0 0 1.1530 -1.9736 0.7455 H 0 0 0 0 0 0 -0.9263 -0.7233 0.3983 H 0 0 0 0 0 0 -1.8985 3.9018 -0.7008 H 0 0 0 0 0 0 -2.3080 0.0177 -1.7688 H 0 0 0 0 0 0 -4.5988 -0.9108 -1.5207 H 0 0 0 0 0 0 -6.1122 -0.0417 0.2509 H 0 0 0 0 0 0 -5.3372 1.7612 1.7784 H 0 0 0 0 0 0 -3.0495 2.6949 1.5462 H 0 0 0 0 0 0 3.4698 -1.8683 0.8848 H 0 0 0 0 0 0 4.1458 2.3242 -1.3100 N 0 3 0 0 0 0 3.3026 2.7831 -1.6304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 50 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03901576 > 2_S_8_4_1_3 > 6_R_8_5_9_7 > 27.137 > 6.60167e-05 > 1 > 2_S_8_4_1_3 > 6_R_8_5_9_7 > 2_S_8_4_1_3 > 6_R_8_5_9_7 > ZINC03901576-2663 $$$$ ZINC03901998 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.1603 1.9490 -0.1449 C 0 0 0 0 0 0 1.4019 2.3600 -0.6684 C 0 0 0 0 0 0 2.5113 1.4926 -0.6154 C 0 0 0 0 0 0 2.3804 0.2127 -0.0387 C 0 0 0 0 0 0 1.1372 -0.1971 0.4850 C 0 0 0 0 0 0 0.0280 0.6705 0.4318 C 0 0 0 0 0 0 3.5241 -0.6817 0.0160 C 0 0 0 0 0 0 4.4892 -1.4279 0.0707 C 0 0 0 0 0 0 5.6443 -2.3056 0.1340 C 0 0 0 0 0 0 5.9167 -3.1912 -0.9273 C 0 0 0 0 0 0 7.0373 -4.0442 -0.8682 C 0 0 0 0 0 0 7.9023 -4.0114 0.2518 C 0 0 0 0 0 0 7.6124 -3.1318 1.3182 C 0 0 0 0 0 0 6.4923 -2.2789 1.2583 C 0 0 0 0 0 0 9.0914 -4.9222 0.3428 C 0 0 0 0 0 0 9.4997 -5.3446 1.4232 O 0 0 0 0 0 0 9.7072 -5.1977 -0.8153 N 0 0 0 0 0 0 10.9465 -5.9603 -0.9300 C 0 0 0 0 0 0 10.7405 -7.4581 -0.6203 C 0 0 0 0 0 0 12.0611 -8.2486 -0.6023 C 0 0 0 0 0 0 11.7068 -9.7942 1.3125 C 0 0 0 0 0 0 11.5213 -11.2681 1.7179 C 0 0 0 0 0 0 12.6265 -12.0192 1.2354 O 0 0 0 0 0 0 12.7336 -12.0024 -0.1806 C 0 0 0 0 0 0 12.9596 -10.5509 -0.6448 C 0 0 0 0 0 0 -0.6904 2.6146 -0.1851 H 0 0 0 0 0 0 1.5040 3.3407 -1.1101 H 0 0 0 0 0 0 3.4618 1.8127 -1.0175 H 0 0 0 0 0 0 1.0311 -1.1765 0.9291 H 0 0 0 0 0 0 -0.9238 0.3552 0.8342 H 0 0 0 0 0 0 5.2603 -3.2196 -1.7858 H 0 0 0 0 0 0 7.2125 -4.7271 -1.6859 H 0 0 0 0 0 0 8.2532 -3.1080 2.1890 H 0 0 0 0 0 0 6.2836 -1.6063 2.0786 H 0 0 0 0 0 0 9.3412 -4.7378 -1.6364 H 0 0 0 0 0 0 11.3434 -5.8296 -1.9376 H 0 0 0 0 0 0 11.6831 -5.5287 -0.2484 H 0 0 0 0 0 0 10.2486 -7.5505 0.3470 H 0 0 0 0 0 0 10.0547 -7.8883 -1.3515 H 0 0 0 0 0 0 12.4802 -8.2277 -1.6102 H 0 0 0 0 0 0 12.7941 -7.7564 0.0406 H 0 0 0 0 0 0 12.5827 -9.3882 1.8229 H 0 0 0 0 0 0 10.8494 -9.2201 1.6651 H 0 0 0 0 0 0 10.5860 -11.6732 1.3272 H 0 0 0 0 0 0 11.4776 -11.3587 2.8040 H 0 0 0 0 0 0 11.8384 -12.4308 -0.6349 H 0 0 0 0 0 0 13.5738 -12.6303 -0.4802 H 0 0 0 0 0 0 13.0142 -10.5233 -1.7346 H 0 0 0 0 0 0 13.9225 -10.1954 -0.2716 H 0 0 0 0 0 0 11.8737 -9.6578 -0.1614 N 0 3 0 0 0 0 11.0189 -9.9858 -0.5917 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 3 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03901998 > 42.7068 > 9.85705e-05 > 1 > ZINC03901998-2664 $$$$ ZINC03902565 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.1641 4.1901 -1.2970 C 0 0 0 0 0 0 6.7629 3.8135 -1.8127 C 0 0 0 0 0 0 6.5558 1.4669 -0.9498 C 0 0 0 0 0 0 6.3993 0.7652 -2.3088 C 0 0 0 0 0 0 5.7624 3.3461 0.4502 C 0 0 0 0 0 0 4.9089 4.6235 0.4859 C 0 0 0 0 0 0 3.7026 4.3406 -0.2202 O 0 0 0 0 0 0 2.8168 5.3857 -0.4088 C 0 0 0 0 0 0 1.5005 5.1347 -0.8563 C 0 0 0 0 0 0 1.0288 3.8237 -1.0997 C 0 0 0 0 0 0 -0.2910 3.6268 -1.5551 C 0 0 0 0 0 0 -1.1358 4.7328 -1.7725 C 0 0 0 0 0 0 -0.6687 6.0396 -1.5278 C 0 0 0 0 0 0 0.6506 6.2501 -1.0593 C 0 0 0 0 0 0 1.1859 7.5367 -0.7873 C 0 0 0 0 0 0 2.4683 7.6939 -0.3718 N 0 0 0 0 0 0 3.2691 6.6422 -0.1859 N 0 0 0 0 0 0 0.4234 8.7928 -0.9201 C 0 0 0 0 0 0 0.8390 9.7929 -1.8267 C 0 0 0 0 0 0 0.1129 10.9921 -1.9629 C 0 0 0 0 0 0 -1.0425 11.2097 -1.1869 C 0 0 0 0 0 0 -1.4607 10.2250 -0.2705 C 0 0 0 0 0 0 -0.7301 9.0281 -0.1387 C 0 0 0 0 0 0 -1.8219 12.5012 -1.3267 C 0 0 0 0 0 0 8.1308 4.7114 -0.3403 H 0 0 0 0 0 0 8.8155 3.3228 -1.1897 H 0 0 0 0 0 0 8.6541 4.8648 -2.0009 H 0 0 0 0 0 0 6.8520 3.4045 -2.8190 H 0 0 0 0 0 0 6.1751 4.7221 -1.9480 H 0 0 0 0 0 0 7.5994 1.4526 -0.6322 H 0 0 0 0 0 0 6.0156 0.8668 -0.2153 H 0 0 0 0 0 0 5.3676 0.7858 -2.6621 H 0 0 0 0 0 0 7.0345 1.1992 -3.0811 H 0 0 0 0 0 0 6.6882 -0.2840 -2.2267 H 0 0 0 0 0 0 6.6995 3.5010 0.9863 H 0 0 0 0 0 0 5.2232 2.5794 1.0092 H 0 0 0 0 0 0 5.4678 5.4545 0.0528 H 0 0 0 0 0 0 4.6789 4.8941 1.5182 H 0 0 0 0 0 0 1.6647 2.9700 -0.9302 H 0 0 0 0 0 0 -0.6630 2.6280 -1.7405 H 0 0 0 0 0 0 -2.1462 4.5772 -2.1274 H 0 0 0 0 0 0 -1.3277 6.8779 -1.7079 H 0 0 0 0 0 0 1.7277 9.6382 -2.4214 H 0 0 0 0 0 0 0.4499 11.7448 -2.6614 H 0 0 0 0 0 0 -2.3392 10.3861 0.3383 H 0 0 0 0 0 0 -1.0571 8.2840 0.5732 H 0 0 0 0 0 0 -1.4347 13.2510 -0.6362 H 0 0 0 0 0 0 -1.7449 12.8960 -2.3402 H 0 0 0 0 0 0 -2.8787 12.3459 -1.1071 H 0 0 0 0 0 0 6.0178 2.8573 -0.9369 N 0 3 0 0 0 0 5.0935 2.7901 -1.3464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 50 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03902565 > 77.3738 > 6.94877e-05 > 1 > ZINC03902565-2665 $$$$ ZINC03903468 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.9201 -1.2868 -1.6158 C 0 0 0 0 0 0 2.2014 -2.1457 -1.4897 C 0 0 0 0 0 0 2.3019 -2.9489 -2.8109 C 0 0 0 0 0 0 2.0183 -3.1282 -0.3109 C 0 0 0 0 0 0 3.3373 -0.2589 -0.2061 C 0 0 0 0 0 0 4.4620 0.7594 -0.2877 C 0 0 0 0 0 0 4.4311 1.7640 -1.2802 C 0 0 0 0 0 0 5.4906 2.6843 -1.3881 C 0 0 0 0 0 0 6.5780 2.6141 -0.4977 C 0 0 0 0 0 0 6.6035 1.6284 0.5064 C 0 0 0 0 0 0 5.5470 0.7041 0.6153 C 0 0 0 0 0 0 4.7303 -1.9958 -1.3314 C 0 0 0 0 0 0 5.3631 -1.4014 -2.5484 C 0 0 0 0 0 0 4.7548 -0.6446 -3.4655 N 0 0 0 0 0 0 5.8143 -0.3632 -4.2855 C 0 0 0 0 0 0 6.9787 -0.8999 -3.9433 N 0 0 0 0 0 0 6.6798 -1.6029 -2.7681 O 0 0 0 0 0 0 5.6669 0.5015 -5.4784 C 0 0 0 0 0 0 4.4028 1.0180 -5.8535 C 0 0 0 0 0 0 4.2591 1.8443 -6.9858 C 0 0 0 0 0 0 5.3832 2.1696 -7.7657 C 0 0 0 0 0 0 6.6476 1.6668 -7.4109 C 0 0 0 0 0 0 6.7849 0.8410 -6.2778 C 0 0 0 0 0 0 1.0263 -0.4992 -2.3640 H 0 0 0 0 0 0 0.0661 -1.8948 -1.9213 H 0 0 0 0 0 0 0.6193 -0.8242 -0.6752 H 0 0 0 0 0 0 3.1001 -3.6903 -2.8198 H 0 0 0 0 0 0 1.3842 -3.5095 -2.9998 H 0 0 0 0 0 0 2.4474 -2.2967 -3.6741 H 0 0 0 0 0 0 1.8768 -2.6141 0.6405 H 0 0 0 0 0 0 1.1335 -3.7506 -0.4588 H 0 0 0 0 0 0 2.8590 -3.8126 -0.1940 H 0 0 0 0 0 0 3.3447 -0.7428 0.7718 H 0 0 0 0 0 0 2.4149 0.3171 -0.2577 H 0 0 0 0 0 0 3.6067 1.8388 -1.9760 H 0 0 0 0 0 0 5.4721 3.4498 -2.1522 H 0 0 0 0 0 0 7.3899 3.3241 -0.5793 H 0 0 0 0 0 0 7.4365 1.5886 1.1954 H 0 0 0 0 0 0 5.5865 -0.0385 1.4002 H 0 0 0 0 0 0 5.3561 -1.8102 -0.4588 H 0 0 0 0 0 0 4.6615 -3.0751 -1.4512 H 0 0 0 0 0 0 3.5266 0.7790 -5.2706 H 0 0 0 0 0 0 3.2868 2.2291 -7.2597 H 0 0 0 0 0 0 5.2769 2.8026 -8.6359 H 0 0 0 0 0 0 7.5140 1.9140 -8.0086 H 0 0 0 0 0 0 7.7660 0.4654 -6.0226 H 0 0 0 0 0 0 3.4195 -1.2821 -1.2924 N 0 3 1 0 0 0 3.5145 -0.7396 -2.1548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 47 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 47 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 47 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03903468 > 47_S_2_12_5_48 > 15.6827 > 0.000109661 > 1 > 47_S_2_12_5_48 > 47_S_2_12_5_48 > ZINC03903468-2666 $$$$ ZINC03903636 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.0534 9.0754 4.9391 C 0 0 0 0 0 0 -7.3908 9.8059 3.9349 C 0 0 0 0 0 0 -7.1381 9.2142 2.6825 C 0 0 0 0 0 0 -7.5450 7.8850 2.4324 C 0 0 0 0 0 0 -8.2178 7.1584 3.4395 C 0 0 0 0 0 0 -8.4690 7.7538 4.6906 C 0 0 0 0 0 0 -7.2575 7.2351 1.0928 C 0 0 0 0 0 0 -6.0453 5.3620 0.0339 C 0 0 0 0 0 0 -4.9447 4.3061 0.2313 C 0 0 0 0 0 0 -3.5696 4.9578 0.4768 C 0 0 0 0 0 0 -3.6791 5.9509 1.6447 C 0 0 0 0 0 0 -4.8033 6.9758 1.4207 C 0 0 0 0 0 0 -2.6041 3.9453 0.8343 N 0 0 0 0 0 0 -1.9980 3.3274 -0.1029 C 0 0 0 0 0 0 -0.9805 2.2260 0.1456 C 0 0 2 0 0 0 0.4456 2.7116 0.2886 C 0 0 0 0 0 0 0.9861 3.5774 1.2571 C 0 0 0 0 0 0 2.3662 3.8745 1.1834 C 0 0 0 0 0 0 3.1741 3.3119 0.1639 C 0 0 0 0 0 0 2.6179 2.4413 -0.8004 C 0 0 0 0 0 0 1.2448 2.1614 -0.7062 C 0 0 0 0 0 0 0.4624 1.3452 -1.5247 N 0 0 0 0 0 0 -0.8112 1.3485 -1.1135 C 0 0 0 0 0 0 -1.7348 0.7594 -1.6710 O 0 0 0 0 0 0 -8.2517 9.5332 5.8988 H 0 0 0 0 0 0 -7.0833 10.8248 4.1283 H 0 0 0 0 0 0 -6.6347 9.7966 1.9232 H 0 0 0 0 0 0 -8.5579 6.1465 3.2686 H 0 0 0 0 0 0 -8.9882 7.2022 5.4628 H 0 0 0 0 0 0 -7.0728 7.9940 0.3298 H 0 0 0 0 0 0 -8.1582 6.7007 0.7845 H 0 0 0 0 0 0 -5.8642 5.9210 -0.8863 H 0 0 0 0 0 0 -7.0040 4.8551 -0.0904 H 0 0 0 0 0 0 -4.9024 3.6570 -0.6456 H 0 0 0 0 0 0 -5.2032 3.6570 1.0706 H 0 0 0 0 0 0 -3.2591 5.5058 -0.4183 H 0 0 0 0 0 0 -3.8546 5.4120 2.5780 H 0 0 0 0 0 0 -2.7280 6.4708 1.7760 H 0 0 0 0 0 0 -4.5604 7.6172 0.5715 H 0 0 0 0 0 0 -4.8580 7.6234 2.2967 H 0 0 0 0 0 0 -1.2709 1.6116 0.9979 H 0 0 0 0 0 0 -2.1785 3.5540 -1.1588 H 0 0 0 0 0 0 0.3664 3.9996 2.0355 H 0 0 0 0 0 0 2.8124 4.5341 1.9145 H 0 0 0 0 0 0 4.2282 3.5480 0.1255 H 0 0 0 0 0 0 3.2331 2.0087 -1.5765 H 0 0 0 0 0 0 0.8159 0.8364 -2.3207 H 0 0 0 0 0 0 -6.1092 6.2982 1.1877 N 0 3 0 0 0 0 -6.2890 5.7394 2.0114 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 14 42 1 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03903636 > 57.3826 > 8.59948e-05 > 1 > 15_S_23_14_16_41 > 15_S_23_14_16_41 > ZINC03903636-2667 $$$$ ZINC03903636 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -10.2590 6.0631 4.5399 C 0 0 0 0 0 0 -9.5641 7.2505 4.2436 C 0 0 0 0 0 0 -8.7995 7.3451 3.0652 C 0 0 0 0 0 0 -8.7241 6.2465 2.1803 C 0 0 0 0 0 0 -9.4327 5.0606 2.4754 C 0 0 0 0 0 0 -10.1965 4.9706 3.6548 C 0 0 0 0 0 0 -7.8828 6.3332 0.9229 C 0 0 0 0 0 0 -5.9187 5.3283 -0.1973 C 0 0 0 0 0 0 -4.6241 4.5014 -0.0155 C 0 0 0 0 0 0 -3.6412 5.1713 0.9641 C 0 0 0 0 0 0 -4.3783 5.4409 2.2891 C 0 0 0 0 0 0 -5.6766 6.2545 2.0795 C 0 0 0 0 0 0 -1.2029 4.6771 0.8678 C 0 0 0 0 0 0 -0.0215 3.7499 1.1148 C 0 0 2 0 0 0 1.1009 3.7611 0.1028 C 0 0 0 0 0 0 1.8973 4.8452 -0.3151 C 0 0 0 0 0 0 2.9067 4.5942 -1.2722 C 0 0 0 0 0 0 3.1087 3.2902 -1.7874 C 0 0 0 0 0 0 2.3082 2.2099 -1.3547 C 0 0 0 0 0 0 1.3116 2.4818 -0.4035 C 0 0 0 0 0 0 0.3973 1.5977 0.1721 N 0 0 0 0 0 0 -0.4197 2.2547 1.0001 C 0 0 0 0 0 0 -1.4430 1.8014 1.5217 O 0 0 0 0 0 0 -10.8550 5.9961 5.4406 H 0 0 0 0 0 0 -9.6322 8.0921 4.9203 H 0 0 0 0 0 0 -8.2873 8.2735 2.8534 H 0 0 0 0 0 0 -9.4193 4.2134 1.8039 H 0 0 0 0 0 0 -10.7501 4.0688 3.8812 H 0 0 0 0 0 0 -7.7074 7.3761 0.6504 H 0 0 0 0 0 0 -8.4610 5.8947 0.1066 H 0 0 0 0 0 0 -5.6886 6.2730 -0.6951 H 0 0 0 0 0 0 -6.5987 4.7891 -0.8605 H 0 0 0 0 0 0 -4.1448 4.3657 -0.9874 H 0 0 0 0 0 0 -4.8795 3.4988 0.3337 H 0 0 0 0 0 0 -3.3133 6.1242 0.5413 H 0 0 0 0 0 0 -4.6184 4.4987 2.7859 H 0 0 0 0 0 0 -3.7234 5.9815 2.9757 H 0 0 0 0 0 0 -5.4330 7.2627 1.7376 H 0 0 0 0 0 0 -6.1724 6.3699 3.0452 H 0 0 0 0 0 0 0.3991 3.9446 2.1026 H 0 0 0 0 0 0 -1.0005 5.6523 0.4360 H 0 0 0 0 0 0 1.7664 5.8411 0.0835 H 0 0 0 0 0 0 3.5425 5.4014 -1.6118 H 0 0 0 0 0 0 3.8908 3.1180 -2.5149 H 0 0 0 0 0 0 2.4701 1.2144 -1.7459 H 0 0 0 0 0 0 0.3390 0.6172 -0.0699 H 0 0 0 0 0 0 -6.5971 5.6044 1.1003 N 0 3 0 0 0 0 -6.8849 4.7190 1.4992 H 0 0 0 0 0 0 -2.4264 4.3479 1.1710 N 0 3 0 0 0 0 -2.5501 3.3834 1.5221 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 47 1 0 0 0 13 41 1 0 0 0 13 14 1 0 0 0 13 49 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03903636 > 149.824 > 0.000103649 > 1 > 14_S_22_13_15_40 > 14_S_22_13_15_40 > ZINC03903636-2668 $$$$ ZINC03903990 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.3048 0.8709 -3.3199 C 0 0 0 0 0 0 -3.9737 -0.1329 -2.4007 C 0 0 0 0 0 0 -5.3557 -0.3850 -2.5272 C 0 0 0 0 0 0 -5.9879 -1.3086 -1.6752 C 0 0 0 0 0 0 -5.2385 -1.9823 -0.6942 C 0 0 0 0 0 0 -3.8587 -1.7330 -0.5642 C 0 0 0 0 0 0 -3.2120 -0.8030 -1.4168 C 0 0 0 0 0 0 -1.8665 -0.5103 -1.3521 O 0 0 0 0 0 0 -1.1211 -1.0015 -0.2477 C 0 0 0 0 0 0 0.2888 -0.4097 -0.3477 C 0 0 0 0 0 0 0.2303 1.0446 -0.3454 N 0 0 0 0 0 0 1.2340 1.9447 -0.4587 C 0 0 0 0 0 0 2.5726 1.4820 -0.4111 C 0 0 0 0 0 0 3.6724 2.3638 -0.5095 C 0 0 0 0 0 0 3.4158 3.7422 -0.6525 C 0 0 0 0 0 0 2.0939 4.2181 -0.7022 C 0 0 0 0 0 0 0.9850 3.3442 -0.6115 C 0 0 0 0 0 0 -0.3764 3.9364 -0.6735 N 0 3 0 0 0 0 -0.4940 5.1221 -0.3786 O 0 0 0 0 0 0 -1.3194 3.2378 -1.0328 O 0 5 0 0 0 0 4.9474 1.8982 -0.4640 N 0 0 0 0 0 0 5.3583 0.6995 -1.2019 C 0 0 0 0 0 0 6.3060 -0.1843 -0.3730 C 0 0 0 0 0 0 6.9869 1.7758 0.9583 C 0 0 0 0 0 0 6.0321 2.6714 0.1476 C 0 0 0 0 0 0 -2.4668 0.4068 -3.8400 H 0 0 0 0 0 0 -3.9981 1.2565 -4.0673 H 0 0 0 0 0 0 -2.9251 1.7127 -2.7406 H 0 0 0 0 0 0 -5.9385 0.1301 -3.2771 H 0 0 0 0 0 0 -7.0470 -1.4990 -1.7745 H 0 0 0 0 0 0 -5.7234 -2.6924 -0.0402 H 0 0 0 0 0 0 -3.3190 -2.2732 0.1975 H 0 0 0 0 0 0 -1.0675 -2.0907 -0.2783 H 0 0 0 0 0 0 -1.5860 -0.7074 0.6951 H 0 0 0 0 0 0 0.7673 -0.7541 -1.2655 H 0 0 0 0 0 0 0.8914 -0.7587 0.4916 H 0 0 0 0 0 0 -0.7082 1.3921 -0.5519 H 0 0 0 0 0 0 2.7557 0.4289 -0.2736 H 0 0 0 0 0 0 4.2213 4.4556 -0.7459 H 0 0 0 0 0 0 1.9267 5.2792 -0.8211 H 0 0 0 0 0 0 4.5013 0.1106 -1.5320 H 0 0 0 0 0 0 5.8543 1.0215 -2.1196 H 0 0 0 0 0 0 6.6876 -1.0047 -0.9831 H 0 0 0 0 0 0 5.7600 -0.6359 0.4575 H 0 0 0 0 0 0 7.8515 2.3510 1.2937 H 0 0 0 0 0 0 6.4806 1.4173 1.8568 H 0 0 0 0 0 0 6.5750 3.1991 -0.6389 H 0 0 0 0 0 0 5.6279 3.4395 0.8106 H 0 0 0 0 0 0 7.4325 0.6155 0.1558 N 0 3 0 0 0 0 7.9584 0.9671 -0.6309 H 0 0 0 0 0 0 8.0286 0.0264 0.7190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 49 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 3 18 1 20 -1 49 1 M END > ZINC03903990 > 83.4348 > 7.32004e-05 > 1 > ZINC03903990-2669 $$$$ ZINC03904378 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -6.6309 7.7431 8.0113 C 0 0 0 0 0 0 -5.6878 6.9601 7.1206 C 0 0 0 0 0 0 -6.1976 6.1303 6.1035 C 0 0 0 0 0 0 -5.3205 5.3988 5.2798 C 0 0 0 0 0 0 -3.9206 5.4850 5.4593 C 0 0 0 0 0 0 -3.4192 6.3210 6.4839 C 0 0 0 0 0 0 -4.2954 7.0513 7.3094 C 0 0 0 0 0 0 -3.0764 4.7827 4.6623 N 0 0 0 0 0 0 -1.7587 5.2910 4.2796 C 0 0 0 0 0 0 -1.4699 5.0503 2.7872 C 0 0 0 0 0 0 -3.0685 3.1691 2.7792 C 0 0 0 0 0 0 -3.3388 3.3962 4.2749 C 0 0 0 0 0 0 -1.3010 3.2995 1.0283 C 0 0 0 0 0 0 -0.8131 1.8419 0.9751 C 0 0 1 0 0 0 -1.6587 1.1540 1.0395 H 0 0 0 0 0 0 0.0017 1.5187 -0.2837 C 0 0 0 0 0 0 0.1888 0.1146 -0.2714 O 0 0 0 0 0 0 0.7925 -0.4797 -1.3590 C 0 0 0 0 0 0 1.3873 0.2457 -2.4226 C 0 0 0 0 0 0 1.9834 -0.4307 -3.5038 C 0 0 0 0 0 0 1.9937 -1.8362 -3.5372 C 0 0 0 0 0 0 1.4098 -2.5653 -2.4861 C 0 0 0 0 0 0 0.8131 -1.8938 -1.3981 C 0 0 0 0 0 0 0.1880 -2.7045 -0.2752 C 0 0 0 0 0 0 -1.3211 -2.7917 -0.3760 C 0 0 0 0 0 0 -2.1478 -2.8848 0.6770 C 0 0 0 0 0 0 0.0210 1.6640 2.1060 O 0 0 0 0 0 0 -6.8969 7.1540 8.8894 H 0 0 0 0 0 0 -6.1693 8.6716 8.3492 H 0 0 0 0 0 0 -7.5482 8.0000 7.4805 H 0 0 0 0 0 0 -7.2647 6.0534 5.9502 H 0 0 0 0 0 0 -5.7466 4.7876 4.4996 H 0 0 0 0 0 0 -2.3588 6.4015 6.6684 H 0 0 0 0 0 0 -3.8933 7.6784 8.0925 H 0 0 0 0 0 0 -1.0013 4.8077 4.8996 H 0 0 0 0 0 0 -1.6849 6.3617 4.4799 H 0 0 0 0 0 0 -0.4379 5.3337 2.5733 H 0 0 0 0 0 0 -2.1087 5.6957 2.1814 H 0 0 0 0 0 0 -3.8108 3.7066 2.1862 H 0 0 0 0 0 0 -3.1880 2.1092 2.5519 H 0 0 0 0 0 0 -2.6937 2.7492 4.8724 H 0 0 0 0 0 0 -4.3573 3.0917 4.5190 H 0 0 0 0 0 0 -0.4749 3.9467 0.7274 H 0 0 0 0 0 0 -2.1103 3.4806 0.3186 H 0 0 0 0 0 0 0.9555 2.0499 -0.2877 H 0 0 0 0 0 0 -0.5596 1.8085 -1.1740 H 0 0 0 0 0 0 1.4072 1.3238 -2.4377 H 0 0 0 0 0 0 2.4357 0.1281 -4.3106 H 0 0 0 0 0 0 2.4510 -2.3560 -4.3675 H 0 0 0 0 0 0 1.4226 -3.6455 -2.5204 H 0 0 0 0 0 0 0.5873 -3.7191 -0.3055 H 0 0 0 0 0 0 0.4810 -2.2923 0.6910 H 0 0 0 0 0 0 -1.7314 -2.8015 -1.3765 H 0 0 0 0 0 0 -3.2168 -2.9593 0.5381 H 0 0 0 0 0 0 -1.7707 -2.8947 1.6893 H 0 0 0 0 0 0 0.4954 0.8451 1.9741 H 0 0 0 0 0 0 -1.7060 3.6332 2.4150 N 0 3 0 0 0 0 -1.0541 3.0744 2.9606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 57 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 57 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 57 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03904378 > 14_S_27_16_13_15 > 41.0729 > 7.63775e-05 > 1 > 14_S_27_16_13_15 > 14_S_27_16_13_15 > ZINC03904378-2670 $$$$ ZINC03904795 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.5339 2.6268 0.3171 C 0 0 0 0 0 0 1.6177 1.5332 0.8853 C 0 0 1 0 0 0 0.7684 1.4403 0.2049 H 0 0 0 0 0 0 2.3374 0.1743 0.9364 C 0 0 0 0 0 0 1.4202 -0.9102 1.5276 C 0 0 2 0 0 0 0.5661 -1.0341 0.8582 H 0 0 0 0 0 0 0.8947 -0.4721 2.9090 C 0 0 0 0 0 0 1.0816 1.9122 2.2806 C 0 0 0 0 0 0 -0.5009 1.2291 4.0758 C 0 0 0 0 0 0 -1.8792 0.5462 4.1076 C 0 0 1 0 0 0 -1.7656 -0.5178 4.3249 H 0 0 0 0 0 0 -2.8483 1.1505 5.1438 C 0 0 0 0 0 0 -4.1463 0.5067 5.0663 N 0 0 0 0 0 0 -5.2434 0.9389 4.3135 C 0 0 0 0 0 0 -5.3902 2.0729 3.4857 C 0 0 0 0 0 0 -6.6021 2.3015 2.8087 C 0 0 0 0 0 0 -7.6696 1.3981 2.9565 C 0 0 0 0 0 0 -7.5257 0.2667 3.7814 C 0 0 0 0 0 0 -6.3175 0.0163 4.4713 C 0 0 0 0 0 0 -5.8543 -1.0110 5.3604 C 0 0 0 0 0 0 -4.5145 -0.6776 5.7118 C 0 0 0 0 0 0 -3.7768 -1.5052 6.5856 C 0 0 0 0 0 0 -4.3607 -2.6698 7.1170 C 0 0 0 0 0 0 -5.6819 -3.0106 6.7761 C 0 0 0 0 0 0 -6.4197 -2.1864 5.9057 C 0 0 0 0 0 0 -2.4117 0.6652 2.7967 O 0 0 0 0 0 0 2.1374 -2.2660 1.6011 C 0 0 0 0 0 0 2.8813 2.3679 -0.6844 H 0 0 0 0 0 0 2.0145 3.5829 0.2391 H 0 0 0 0 0 0 3.4171 2.7794 0.9393 H 0 0 0 0 0 0 2.6533 -0.1152 -0.0680 H 0 0 0 0 0 0 3.2505 0.2565 1.5295 H 0 0 0 0 0 0 0.2066 -1.2306 3.2849 H 0 0 0 0 0 0 1.7179 -0.4130 3.6238 H 0 0 0 0 0 0 1.9089 2.0984 2.9683 H 0 0 0 0 0 0 0.5190 2.8446 2.2026 H 0 0 0 0 0 0 0.0887 0.9936 4.9637 H 0 0 0 0 0 0 -0.6561 2.3096 4.0852 H 0 0 0 0 0 0 -2.4600 1.0323 6.1564 H 0 0 0 0 0 0 -2.9775 2.2226 4.9906 H 0 0 0 0 0 0 -4.5824 2.7786 3.3655 H 0 0 0 0 0 0 -6.7183 3.1721 2.1788 H 0 0 0 0 0 0 -8.6033 1.5735 2.4407 H 0 0 0 0 0 0 -8.3517 -0.4210 3.8924 H 0 0 0 0 0 0 -2.7655 -1.2531 6.8640 H 0 0 0 0 0 0 -3.8005 -3.3016 7.7916 H 0 0 0 0 0 0 -6.1344 -3.9027 7.1858 H 0 0 0 0 0 0 -7.4354 -2.4529 5.6518 H 0 0 0 0 0 0 -3.3351 0.4144 2.8314 H 0 0 0 0 0 0 3.0131 -2.2270 2.2506 H 0 0 0 0 0 0 1.4776 -3.0475 1.9809 H 0 0 0 0 0 0 2.4772 -2.5852 0.6144 H 0 0 0 0 0 0 0.2075 0.8436 2.8298 N 0 3 0 0 0 0 -0.5784 0.7349 2.1901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 53 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03904795 > 2_S_8_4_1_3 > 5_R_7_4_27_6 > 10_R_26_9_12_11 > 41.9688 > 6.13214e-05 > 1 > 2_S_8_4_1_3 > 5_R_7_4_27_6 > 10_R_26_9_12_11 > 2_S_8_4_1_3 > 5_R_7_4_27_6 > 10_R_26_9_12_11 > ZINC03904795-2671 $$$$ ZINC03905034 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.1870 -6.3765 -1.7862 C 0 0 0 0 0 0 1.0291 -4.8979 -2.1610 C 0 0 0 0 0 0 0.8510 -3.9965 -0.9235 C 0 0 0 0 0 0 -0.2192 -2.1038 -2.1974 C 0 0 0 0 0 0 -1.6624 -2.4063 -1.7394 C 0 0 0 0 0 0 -2.7048 -1.8826 -2.7343 C 0 0 0 0 0 0 0.9462 -1.6959 -0.0232 C 0 0 0 0 0 0 1.4388 -0.2931 -0.3509 C 0 0 0 0 0 0 0.5455 0.8030 -0.3680 C 0 0 0 0 0 0 1.0215 2.0969 -0.6520 C 0 0 0 0 0 0 2.3869 2.2989 -0.9256 C 0 0 0 0 0 0 3.2836 1.2081 -0.9241 C 0 0 0 0 0 0 2.8081 -0.0901 -0.6392 C 0 0 0 0 0 0 3.6498 -1.1772 -0.6497 O 0 0 0 0 0 0 4.9896 -0.9845 -0.8878 C 0 0 0 0 0 0 5.5805 0.1939 -1.1916 C 0 0 0 0 0 0 4.7266 1.4091 -1.2148 C 0 0 0 0 0 0 5.1737 2.5276 -1.4653 O 0 0 0 0 0 0 7.0492 0.2476 -1.3749 C 0 0 0 0 0 0 7.6139 0.9725 -2.4497 C 0 0 0 0 0 0 9.0095 0.9967 -2.6363 C 0 0 0 0 0 0 9.8516 0.2923 -1.7556 C 0 0 0 0 0 0 9.2978 -0.4372 -0.6869 C 0 0 0 0 0 0 7.9022 -0.4630 -0.4978 C 0 0 0 0 0 0 -0.7833 0.6073 -0.1303 O 0 0 0 0 0 0 0.3144 -6.7492 -1.2477 H 0 0 0 0 0 0 1.3055 -6.9935 -2.6784 H 0 0 0 0 0 0 2.0634 -6.5425 -1.1582 H 0 0 0 0 0 0 0.1714 -4.8110 -2.8293 H 0 0 0 0 0 0 1.9047 -4.5868 -2.7331 H 0 0 0 0 0 0 1.6811 -4.1977 -0.2436 H 0 0 0 0 0 0 -0.0530 -4.2714 -0.3775 H 0 0 0 0 0 0 -0.1199 -1.0352 -2.3914 H 0 0 0 0 0 0 -0.0433 -2.5719 -3.1664 H 0 0 0 0 0 0 -1.8158 -3.4793 -1.6213 H 0 0 0 0 0 0 -1.8626 -1.9534 -0.7680 H 0 0 0 0 0 0 -2.6351 -0.8003 -2.8527 H 0 0 0 0 0 0 -2.5847 -2.3360 -3.7192 H 0 0 0 0 0 0 -3.7163 -2.1076 -2.3928 H 0 0 0 0 0 0 1.6639 -2.1281 0.6758 H 0 0 0 0 0 0 0.0013 -1.6736 0.5201 H 0 0 0 0 0 0 0.3530 2.9468 -0.6670 H 0 0 0 0 0 0 2.7465 3.2971 -1.1401 H 0 0 0 0 0 0 5.5388 -1.9125 -0.8156 H 0 0 0 0 0 0 6.9850 1.5207 -3.1369 H 0 0 0 0 0 0 9.4354 1.5594 -3.4550 H 0 0 0 0 0 0 10.9230 0.3152 -1.8983 H 0 0 0 0 0 0 9.9471 -0.9733 -0.0094 H 0 0 0 0 0 0 7.5002 -1.0211 0.3351 H 0 0 0 0 0 0 -1.2782 1.4140 -0.0461 H 0 0 0 0 0 0 0.8435 -2.5415 -1.2422 N 0 3 0 0 0 0 1.7188 -2.3679 -1.7179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 51 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03905034 > 44.6394 > 4.8537e-05 > 1 > ZINC03905034-2672 $$$$ ZINC03905036 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.2561 5.9417 -4.5334 C 0 0 0 0 0 0 1.0367 6.2810 -3.6643 C 0 0 1 0 0 0 1.0806 7.3514 -3.4532 H 0 0 0 0 0 0 -0.2771 5.9944 -4.4128 C 0 0 0 0 0 0 -1.4875 6.2989 -3.5190 C 0 0 0 0 0 0 -1.3965 5.5374 -2.1859 C 0 0 0 0 0 0 1.0682 5.5158 -2.3248 C 0 0 0 0 0 0 -0.0426 5.3111 -0.0978 C 0 0 0 0 0 0 -0.0366 3.7859 -0.0011 C 0 0 0 0 0 0 -1.2524 3.0717 0.1207 C 0 0 0 0 0 0 -1.2432 1.6685 0.2284 C 0 0 0 0 0 0 -0.0221 0.9714 0.2215 C 0 0 0 0 0 0 1.1977 1.6730 0.1120 C 0 0 0 0 0 0 1.1921 3.0810 0.0037 C 0 0 0 0 0 0 2.3666 3.7868 -0.1096 O 0 0 0 0 0 0 3.5648 3.1167 -0.0503 C 0 0 0 0 0 0 3.7203 1.7804 0.0863 C 0 0 0 0 0 0 2.4930 0.9456 0.1216 C 0 0 0 0 0 0 2.5302 -0.2839 0.1546 O 0 0 0 0 0 0 5.0818 1.1965 0.0784 C 0 0 0 0 0 0 5.4344 0.1848 1.0011 C 0 0 0 0 0 0 6.7378 -0.3483 1.0095 C 0 0 0 0 0 0 7.7014 0.1291 0.1016 C 0 0 0 0 0 0 7.3616 1.1412 -0.8156 C 0 0 0 0 0 0 6.0586 1.6761 -0.8263 C 0 0 0 0 0 0 -2.4441 3.7370 0.1256 O 0 0 0 0 0 0 2.2453 6.5084 -5.4659 H 0 0 0 0 0 0 3.1903 6.1804 -4.0231 H 0 0 0 0 0 0 2.2839 4.8829 -4.7957 H 0 0 0 0 0 0 -0.3085 4.9504 -4.7309 H 0 0 0 0 0 0 -0.3319 6.5914 -5.3254 H 0 0 0 0 0 0 -2.4076 6.0262 -4.0395 H 0 0 0 0 0 0 -1.5524 7.3730 -3.3365 H 0 0 0 0 0 0 -1.4784 4.4647 -2.3703 H 0 0 0 0 0 0 -2.2418 5.8156 -1.5539 H 0 0 0 0 0 0 1.9793 5.7750 -1.7828 H 0 0 0 0 0 0 1.1068 4.4411 -2.5134 H 0 0 0 0 0 0 -0.8754 5.7084 0.4845 H 0 0 0 0 0 0 0.8496 5.7064 0.3899 H 0 0 0 0 0 0 -2.1642 1.1087 0.3182 H 0 0 0 0 0 0 -0.0224 -0.1076 0.3079 H 0 0 0 0 0 0 4.3994 3.8004 -0.1124 H 0 0 0 0 0 0 4.7097 -0.1949 1.7076 H 0 0 0 0 0 0 6.9984 -1.1263 1.7131 H 0 0 0 0 0 0 8.7008 -0.2832 0.1083 H 0 0 0 0 0 0 8.1032 1.5039 -1.5132 H 0 0 0 0 0 0 5.8187 2.4460 -1.5444 H 0 0 0 0 0 0 -3.1802 3.1835 0.3611 H 0 0 0 0 0 0 -0.1182 5.8403 -1.4885 N 0 3 2 0 0 0 -0.1072 6.8441 -1.3809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 49 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 49 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03905036 > 2_S_7_4_1_3 > 49_R_8_7_6_50 > 45.561 > 0.00010507 > 1 > 2_S_7_4_1_3 > 49_R_8_7_6_50 > 2_S_7_4_1_3 > 49_R_8_7_6_50 > ZINC03905036-2673 $$$$ ZINC03905206 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.0357 -1.1352 -7.5708 C 0 0 0 0 0 0 -7.8604 -0.9014 -6.1946 C 0 0 0 0 0 0 -6.9328 0.0622 -5.7561 C 0 0 0 0 0 0 -6.1747 0.7978 -6.6917 C 0 0 0 0 0 0 -6.3523 0.5592 -8.0773 C 0 0 0 0 0 0 -7.2822 -0.4081 -8.5107 C 0 0 0 0 0 0 -5.5224 1.3086 -9.1028 C 0 0 0 0 0 0 -4.8842 2.5746 -8.5163 C 0 0 0 0 0 0 -5.1944 1.8495 -6.1898 C 0 0 0 0 0 0 -3.2963 3.3400 -6.7838 C 0 0 0 0 0 0 -2.4087 2.8685 -5.6484 C 0 0 0 0 0 0 -1.3184 2.0144 -5.9168 C 0 0 0 0 0 0 -0.5045 1.5588 -4.8629 C 0 0 0 0 0 0 -0.7666 1.9456 -3.5310 C 0 0 0 0 0 0 -1.8478 2.8193 -3.2694 C 0 0 0 0 0 0 -2.6669 3.2749 -4.3213 C 0 0 0 0 0 0 0.1393 1.4673 -2.4296 C 0 0 0 0 0 0 1.3065 1.1643 -2.6607 O 0 0 0 0 0 0 -0.4261 1.3311 -1.2281 N 0 0 0 0 0 0 0.2446 0.8439 -0.0349 C 0 0 0 0 0 0 -0.4222 1.4804 1.1891 C 0 0 2 0 0 0 -0.2236 2.5541 1.2090 H 0 0 0 0 0 0 -0.0213 0.8609 2.5316 C 0 0 0 0 0 0 -1.3262 0.7875 3.3154 C 0 0 0 0 0 0 -2.3379 1.5040 2.4252 C 0 0 0 0 0 0 -1.8304 1.2934 1.1169 O 0 0 0 0 0 0 -8.7485 -1.8768 -7.9050 H 0 0 0 0 0 0 -8.4415 -1.4631 -5.4759 H 0 0 0 0 0 0 -6.8167 0.2303 -4.6941 H 0 0 0 0 0 0 -7.4236 -0.6058 -9.5648 H 0 0 0 0 0 0 -6.1491 1.5698 -9.9579 H 0 0 0 0 0 0 -4.7538 0.6314 -9.4793 H 0 0 0 0 0 0 -5.6463 3.3398 -8.3542 H 0 0 0 0 0 0 -4.1759 2.9831 -9.2391 H 0 0 0 0 0 0 -4.6719 1.4435 -5.3218 H 0 0 0 0 0 0 -5.7657 2.7134 -5.8453 H 0 0 0 0 0 0 -3.8608 4.2255 -6.4846 H 0 0 0 0 0 0 -2.6486 3.6492 -7.6065 H 0 0 0 0 0 0 -1.0796 1.7062 -6.9252 H 0 0 0 0 0 0 0.3388 0.9128 -5.0727 H 0 0 0 0 0 0 -2.0450 3.1593 -2.2618 H 0 0 0 0 0 0 -3.4820 3.9477 -4.0925 H 0 0 0 0 0 0 -1.4027 1.5521 -1.1095 H 0 0 0 0 0 0 0.1516 -0.2425 -0.0059 H 0 0 0 0 0 0 1.3110 1.0785 -0.0493 H 0 0 0 0 0 0 0.3956 -0.1395 2.4078 H 0 0 0 0 0 0 0.7286 1.4708 3.0368 H 0 0 0 0 0 0 -1.6202 -0.2547 3.4460 H 0 0 0 0 0 0 -1.2541 1.2405 4.3048 H 0 0 0 0 0 0 -3.3492 1.1117 2.5360 H 0 0 0 0 0 0 -2.3589 2.5735 2.6422 H 0 0 0 0 0 0 -4.2148 2.2631 -7.2294 N 0 3 2 0 0 0 -3.6380 1.4497 -7.3922 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 52 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 52 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03905206 > 21_S_26_20_23_22 > 52_R_10_9_8_53 > 23.4903 > 9.29534e-05 > 1 > 21_S_26_20_23_22 > 52_R_10_9_8_53 > 21_S_26_20_23_22 > 52_R_10_9_8_53 > ZINC03905206-2674 $$$$ ZINC03905207 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.2893 -6.7487 -4.6015 C 0 0 0 0 0 0 -7.0826 -6.6513 -3.8849 C 0 0 0 0 0 0 -6.8072 -5.5013 -3.1214 C 0 0 0 0 0 0 -7.7375 -4.4415 -3.0701 C 0 0 0 0 0 0 -8.9515 -4.5416 -3.7942 C 0 0 0 0 0 0 -9.2215 -5.6956 -4.5583 C 0 0 0 0 0 0 -9.9510 -3.4004 -3.7876 C 0 0 0 0 0 0 -9.7167 -2.4345 -2.6188 C 0 0 0 0 0 0 -7.4228 -3.2189 -2.2184 C 0 0 0 0 0 0 -8.0481 -0.8742 -1.6757 C 0 0 0 0 0 0 -6.6438 -0.3325 -1.8582 C 0 0 0 0 0 0 -6.3221 0.4104 -3.0136 C 0 0 0 0 0 0 -5.0093 0.8795 -3.2061 C 0 0 0 0 0 0 -4.0080 0.6293 -2.2439 C 0 0 0 0 0 0 -4.3349 -0.1129 -1.0857 C 0 0 0 0 0 0 -5.6471 -0.5873 -0.8911 C 0 0 0 0 0 0 -2.6078 1.1160 -2.4898 C 0 0 0 0 0 0 -2.1669 1.2090 -3.6321 O 0 0 0 0 0 0 -1.9229 1.4854 -1.4055 N 0 0 0 0 0 0 -0.5724 2.0219 -1.4052 C 0 0 0 0 0 0 0.1222 1.5898 -0.1094 C 0 0 1 0 0 0 0.2808 0.5094 -0.1102 H 0 0 0 0 0 0 1.4507 2.3010 0.1723 C 0 0 0 0 0 0 1.3763 2.6646 1.6499 C 0 0 0 0 0 0 0.1320 1.9364 2.1473 C 0 0 0 0 0 0 -0.7050 1.9121 1.0023 O 0 0 0 0 0 0 -8.4978 -7.6330 -5.1883 H 0 0 0 0 0 0 -6.3686 -7.4628 -3.9221 H 0 0 0 0 0 0 -5.8758 -5.4479 -2.5744 H 0 0 0 0 0 0 -10.1407 -5.7831 -5.1216 H 0 0 0 0 0 0 -10.9643 -3.8041 -3.7393 H 0 0 0 0 0 0 -9.8736 -2.8744 -4.7407 H 0 0 0 0 0 0 -10.0161 -2.9021 -1.6785 H 0 0 0 0 0 0 -10.3516 -1.5567 -2.7506 H 0 0 0 0 0 0 -6.3721 -2.9623 -2.3646 H 0 0 0 0 0 0 -7.5434 -3.4927 -1.1687 H 0 0 0 0 0 0 -8.2253 -1.1302 -0.6292 H 0 0 0 0 0 0 -8.7490 -0.0744 -1.9224 H 0 0 0 0 0 0 -7.0663 0.6320 -3.7659 H 0 0 0 0 0 0 -4.7604 1.4409 -4.0979 H 0 0 0 0 0 0 -3.5770 -0.3304 -0.3452 H 0 0 0 0 0 0 -5.8701 -1.1491 0.0056 H 0 0 0 0 0 0 -2.3618 1.4295 -0.4987 H 0 0 0 0 0 0 -0.6344 3.1092 -1.4660 H 0 0 0 0 0 0 -0.0019 1.6807 -2.2714 H 0 0 0 0 0 0 2.2950 1.6452 -0.0435 H 0 0 0 0 0 0 1.5700 3.2018 -0.4314 H 0 0 0 0 0 0 2.2724 2.3840 2.2046 H 0 0 0 0 0 0 1.2396 3.7414 1.7580 H 0 0 0 0 0 0 0.3715 0.9154 2.4498 H 0 0 0 0 0 0 -0.3448 2.4415 2.9880 H 0 0 0 0 0 0 -8.2850 -2.0523 -2.5470 N 0 3 2 0 0 0 -8.0117 -1.7740 -3.4791 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 52 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 52 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03905207 > 21_R_26_20_23_22 > 52_R_10_9_8_53 > 23.0831 > 9.6892e-05 > 1 > 21_R_26_20_23_22 > 52_R_10_9_8_53 > 21_R_26_20_23_22 > 52_R_10_9_8_53 > ZINC03905207-2675 $$$$ ZINC03905208 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.3638 4.8249 -6.0389 C 0 0 0 0 0 0 3.0495 5.0071 -5.5712 C 0 0 0 0 0 0 2.6793 4.5222 -4.3027 C 0 0 0 0 0 0 3.6217 3.8519 -3.4942 C 0 0 0 0 0 0 4.9444 3.6683 -3.9684 C 0 0 0 0 0 0 5.3094 4.1553 -5.2405 C 0 0 0 0 0 0 5.9661 2.9175 -3.1355 C 0 0 0 0 0 0 5.5528 2.8243 -1.6609 C 0 0 0 0 0 0 3.1989 3.3570 -2.1174 C 0 0 0 0 0 0 3.7974 1.9218 -0.1747 C 0 0 0 0 0 0 2.4656 1.1966 -0.1496 C 0 0 0 0 0 0 1.2983 1.8733 0.2639 C 0 0 0 0 0 0 0.0562 1.2121 0.2445 C 0 0 0 0 0 0 -0.0347 -0.1342 -0.1679 C 0 0 0 0 0 0 1.1378 -0.8113 -0.5752 C 0 0 0 0 0 0 2.3825 -0.1511 -0.5619 C 0 0 0 0 0 0 -1.3785 -0.8045 -0.2133 C 0 0 0 0 0 0 -2.3942 -0.1611 -0.4622 O 0 0 0 0 0 0 -1.3914 -2.1046 0.0856 N 0 0 0 0 0 0 -2.5893 -2.9259 0.1184 C 0 0 0 0 0 0 -2.2650 -4.3552 0.4170 C 0 0 0 0 0 0 -3.0345 -5.4770 0.5525 C 0 0 0 0 0 0 -2.1424 -6.5468 0.8403 C 0 0 0 0 0 0 -0.8908 -6.0009 0.8598 C 0 0 0 0 0 0 -0.9460 -4.6650 0.6027 O 0 0 0 0 0 0 4.6453 5.1980 -7.0142 H 0 0 0 0 0 0 2.3258 5.5219 -6.1885 H 0 0 0 0 0 0 1.6653 4.6768 -3.9596 H 0 0 0 0 0 0 6.3134 4.0170 -5.6183 H 0 0 0 0 0 0 6.0881 1.9209 -3.5631 H 0 0 0 0 0 0 6.9368 3.4103 -3.2193 H 0 0 0 0 0 0 5.6545 3.7993 -1.1796 H 0 0 0 0 0 0 6.2327 2.1452 -1.1436 H 0 0 0 0 0 0 2.2027 2.9200 -2.2052 H 0 0 0 0 0 0 3.1139 4.2196 -1.4540 H 0 0 0 0 0 0 3.7767 2.7754 0.5060 H 0 0 0 0 0 0 4.5583 1.2392 0.2086 H 0 0 0 0 0 0 1.3334 2.9026 0.5935 H 0 0 0 0 0 0 -0.8405 1.7370 0.5490 H 0 0 0 0 0 0 1.0850 -1.8378 -0.9124 H 0 0 0 0 0 0 3.2628 -0.6956 -0.8742 H 0 0 0 0 0 0 -0.5319 -2.5692 0.3319 H 0 0 0 0 0 0 -3.2742 -2.5368 0.8736 H 0 0 0 0 0 0 -3.1051 -2.8581 -0.8410 H 0 0 0 0 0 0 -4.1102 -5.5231 0.4572 H 0 0 0 0 0 0 -2.3861 -7.5858 1.0125 H 0 0 0 0 0 0 0.0976 -6.4027 1.0327 H 0 0 0 0 0 0 4.1474 2.3620 -1.5487 N 0 3 2 0 0 0 4.0617 1.5465 -2.1387 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 48 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 48 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03905208 > 48_R_10_9_8_49 > 8.78697 > 8.37683e-05 > 1 > 48_R_10_9_8_49 > 48_R_10_9_8_49 > ZINC03905208-2676 $$$$ ZINC03905209 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.3393 6.3217 -4.5724 C 0 0 0 0 0 0 2.9742 6.2719 -4.2358 C 0 0 0 0 0 0 2.5524 5.5416 -3.1089 C 0 0 0 0 0 0 3.4937 4.8564 -2.3117 C 0 0 0 0 0 0 4.8679 4.9066 -2.6541 C 0 0 0 0 0 0 5.2846 5.6390 -3.7847 C 0 0 0 0 0 0 5.8955 4.1469 -1.8368 C 0 0 0 0 0 0 5.3608 3.7610 -0.4516 C 0 0 0 0 0 0 3.0109 4.0921 -1.0862 C 0 0 0 0 0 0 3.6059 2.4281 0.6663 C 0 0 0 0 0 0 2.3797 1.5682 0.4269 C 0 0 0 0 0 0 1.1037 2.0276 0.8178 C 0 0 0 0 0 0 -0.0385 1.2514 0.5460 C 0 0 0 0 0 0 0.0812 0.0007 -0.0953 C 0 0 0 0 0 0 1.3593 -0.4557 -0.4852 C 0 0 0 0 0 0 2.5050 0.3188 -0.2181 C 0 0 0 0 0 0 -1.1626 -0.7810 -0.4245 C 0 0 0 0 0 0 -2.0058 -0.2289 -1.1307 O 0 0 0 0 0 0 -1.3167 -2.0403 0.0678 N 0 0 0 0 0 0 -0.4665 -2.6204 1.1249 C 0 0 0 0 0 0 0.4763 -3.7163 0.5914 C 0 0 0 0 0 0 -0.1865 -5.0918 0.4517 C 0 0 0 0 0 0 -1.3866 -5.1103 -0.5028 C 0 0 0 0 0 0 -2.5781 -4.2896 0.0142 C 0 0 0 0 0 0 -2.5258 -2.7876 -0.3353 C 0 0 0 0 0 0 4.6605 6.8830 -5.4393 H 0 0 0 0 0 0 2.2510 6.7974 -4.8446 H 0 0 0 0 0 0 1.4989 5.5197 -2.8648 H 0 0 0 0 0 0 6.3292 5.6811 -4.0621 H 0 0 0 0 0 0 6.1859 3.2567 -2.3973 H 0 0 0 0 0 0 6.7974 4.7533 -1.7317 H 0 0 0 0 0 0 5.2886 4.6464 0.1837 H 0 0 0 0 0 0 6.0715 3.0860 0.0283 H 0 0 0 0 0 0 2.0933 3.5656 -1.3545 H 0 0 0 0 0 0 2.7512 4.8154 -0.3111 H 0 0 0 0 0 0 3.4146 3.1469 1.4657 H 0 0 0 0 0 0 4.4081 1.7776 1.0203 H 0 0 0 0 0 0 0.9791 2.9789 1.3168 H 0 0 0 0 0 0 -1.0194 1.6141 0.8256 H 0 0 0 0 0 0 1.4586 -1.3939 -1.0115 H 0 0 0 0 0 0 3.4704 -0.0591 -0.5250 H 0 0 0 0 0 0 0.1273 -1.8553 1.6244 H 0 0 0 0 0 0 -1.0932 -3.0155 1.9250 H 0 0 0 0 0 0 1.3157 -3.8186 1.2805 H 0 0 0 0 0 0 0.9091 -3.4260 -0.3645 H 0 0 0 0 0 0 -0.4937 -5.4553 1.4336 H 0 0 0 0 0 0 0.5578 -5.8047 0.0939 H 0 0 0 0 0 0 -1.7078 -6.1471 -0.6145 H 0 0 0 0 0 0 -1.0959 -4.7805 -1.5012 H 0 0 0 0 0 0 -2.7073 -4.4370 1.0871 H 0 0 0 0 0 0 -3.4873 -4.6935 -0.4339 H 0 0 0 0 0 0 -3.3971 -2.2935 0.0986 H 0 0 0 0 0 0 -2.6452 -2.7007 -1.4177 H 0 0 0 0 0 0 4.0234 3.1301 -0.5737 N 0 3 2 0 0 0 4.1008 2.4213 -1.2893 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 54 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 54 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03905209 > 54_R_10_9_8_55 > 58.5696 > 0.000107807 > 1 > 54_R_10_9_8_55 > 54_R_10_9_8_55 > ZINC03905209-2677 $$$$ ZINC03905379 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.4369 7.3981 -1.9370 C 0 0 0 0 0 0 -2.4883 6.0944 -2.4993 O 0 0 0 0 0 0 -2.6657 5.0270 -1.6483 C 0 0 0 0 0 0 -2.8914 3.7699 -2.2417 C 0 0 0 0 0 0 -3.0778 2.6213 -1.4493 C 0 0 0 0 0 0 -3.0251 2.7090 -0.0441 C 0 0 0 0 0 0 -2.8135 3.9670 0.5561 C 0 0 0 0 0 0 -2.6320 5.1183 -0.2352 C 0 0 0 0 0 0 -3.1991 1.5161 0.7726 C 0 0 0 0 0 0 -4.3422 0.7919 0.9734 C 0 0 0 0 0 0 -3.9985 -0.2898 1.8443 C 0 0 0 0 0 0 -4.7125 -1.3651 2.4208 C 0 0 0 0 0 0 -4.0716 -2.2975 3.2613 C 0 0 0 0 0 0 -2.6990 -2.1735 3.5456 C 0 0 0 0 0 0 -1.9620 -1.1147 2.9836 C 0 0 0 0 0 0 -2.6083 -0.1858 2.1445 C 0 0 0 0 0 0 -2.1335 0.9244 1.4564 N 0 0 0 0 0 0 -0.7438 1.3674 1.4562 C 0 0 0 0 0 0 0.1104 0.5524 0.4660 C 0 0 2 0 0 0 0.1850 -0.4743 0.8295 H 0 0 0 0 0 0 1.5167 1.1391 0.2436 C 0 0 0 0 0 0 2.7253 -0.7685 -0.8168 C 0 0 0 0 0 0 3.1839 -1.3314 -2.1743 C 0 0 0 0 0 0 4.0633 -0.3954 -2.7843 O 0 0 0 0 0 0 3.4391 0.8510 -3.0646 C 0 0 0 0 0 0 2.9840 1.4891 -1.7393 C 0 0 0 0 0 0 -0.5223 0.5122 -0.8035 O 0 0 0 0 0 0 -2.3738 8.1337 -2.7390 H 0 0 0 0 0 0 -3.3344 7.6196 -1.3576 H 0 0 0 0 0 0 -1.5576 7.5250 -1.3044 H 0 0 0 0 0 0 -2.9336 3.6927 -3.3186 H 0 0 0 0 0 0 -3.2641 1.6708 -1.9276 H 0 0 0 0 0 0 -2.7940 4.0513 1.6333 H 0 0 0 0 0 0 -2.4721 6.0611 0.2656 H 0 0 0 0 0 0 -5.3227 0.9962 0.5681 H 0 0 0 0 0 0 -5.7684 -1.4709 2.2167 H 0 0 0 0 0 0 -4.6401 -3.1093 3.6962 H 0 0 0 0 0 0 -2.2191 -2.8894 4.1997 H 0 0 0 0 0 0 -0.9138 -1.0187 3.2154 H 0 0 0 0 0 0 -0.3485 1.2749 2.4691 H 0 0 0 0 0 0 -0.7011 2.4298 1.2193 H 0 0 0 0 0 0 1.4227 2.2202 0.1235 H 0 0 0 0 0 0 2.1656 0.9784 1.1065 H 0 0 0 0 0 0 3.5818 -0.6853 -0.1450 H 0 0 0 0 0 0 2.0242 -1.4645 -0.3541 H 0 0 0 0 0 0 2.3332 -1.5363 -2.8269 H 0 0 0 0 0 0 3.7118 -2.2754 -2.0335 H 0 0 0 0 0 0 2.5982 0.7103 -3.7461 H 0 0 0 0 0 0 4.1537 1.5009 -3.5713 H 0 0 0 0 0 0 2.4648 2.4262 -1.9488 H 0 0 0 0 0 0 3.8544 1.7356 -1.1282 H 0 0 0 0 0 0 -1.4616 0.4458 -0.6479 H 0 0 0 0 0 0 2.0927 0.5635 -0.9953 N 0 3 0 0 0 0 1.2424 0.4330 -1.5444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 53 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03905379 > 19_R_27_21_18_20 > 38.0096 > 5.52408e-05 > 1 > 19_R_27_21_18_20 > 19_R_27_21_18_20 > ZINC03905379-2678 $$$$ ZINC03905655 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.1357 0.7384 -9.1534 C 0 0 0 0 0 0 -2.1783 0.7179 -8.1025 O 0 0 0 0 0 0 -0.8871 0.3312 -8.4087 C 0 0 0 0 0 0 -0.4621 -0.0488 -9.7064 C 0 0 0 0 0 0 0.8729 -0.4298 -9.9364 C 0 0 0 0 0 0 1.7964 -0.4356 -8.8765 C 0 0 0 0 0 0 1.3875 -0.0608 -7.5837 C 0 0 0 0 0 0 0.0451 0.3229 -7.3460 C 0 0 0 0 0 0 -0.4709 0.7189 -6.0831 N 0 0 0 0 0 0 0.1295 0.8064 -4.8859 C 0 0 0 0 0 0 1.3073 0.5416 -4.6651 O 0 0 0 0 0 0 -0.7488 1.2753 -3.7212 C 0 0 0 0 0 0 0.0260 1.2870 -2.3805 C 0 0 0 0 0 0 -0.1629 1.1990 0.0761 C 0 0 0 0 0 0 -1.1069 1.4059 1.2713 C 0 0 0 0 0 0 -1.6519 2.7638 1.3006 N 0 0 0 0 0 0 -2.2384 3.2329 0.0453 C 0 0 0 0 0 0 -1.2957 2.9994 -1.1486 C 0 0 0 0 0 0 -1.7558 3.4744 2.4521 C 0 0 0 0 0 0 -2.9129 4.2413 2.7253 C 0 0 0 0 0 0 -3.0202 4.9801 3.9195 C 0 0 0 0 0 0 -1.9705 4.9646 4.8558 C 0 0 0 0 0 0 -0.8135 4.2082 4.5949 C 0 0 0 0 0 0 -0.7071 3.4679 3.4015 C 0 0 0 0 0 0 -4.0986 1.0631 -8.7591 H 0 0 0 0 0 0 -2.8505 1.4384 -9.9401 H 0 0 0 0 0 0 -3.2758 -0.2534 -9.5858 H 0 0 0 0 0 0 -1.1389 -0.0576 -10.5469 H 0 0 0 0 0 0 1.1895 -0.7181 -10.9289 H 0 0 0 0 0 0 2.8217 -0.7278 -9.0547 H 0 0 0 0 0 0 2.1278 -0.0779 -6.7993 H 0 0 0 0 0 0 -1.4492 0.9626 -6.1407 H 0 0 0 0 0 0 -1.6091 0.6078 -3.6581 H 0 0 0 0 0 0 -1.1217 2.2689 -3.9700 H 0 0 0 0 0 0 0.8594 1.9917 -2.4290 H 0 0 0 0 0 0 0.4750 0.3011 -2.2386 H 0 0 0 0 0 0 0.1435 0.1520 0.0414 H 0 0 0 0 0 0 0.7458 1.7878 0.2173 H 0 0 0 0 0 0 -1.9429 0.7065 1.2141 H 0 0 0 0 0 0 -0.5876 1.1565 2.1976 H 0 0 0 0 0 0 -2.4654 4.2995 0.1050 H 0 0 0 0 0 0 -3.1911 2.7235 -0.1102 H 0 0 0 0 0 0 -0.4370 3.6697 -1.0711 H 0 0 0 0 0 0 -1.8201 3.2687 -2.0654 H 0 0 0 0 0 0 -3.7435 4.2621 2.0362 H 0 0 0 0 0 0 -3.9114 5.5573 4.1208 H 0 0 0 0 0 0 -2.0528 5.5319 5.7728 H 0 0 0 0 0 0 -0.0047 4.1994 5.3117 H 0 0 0 0 0 0 0.2024 2.9144 3.2258 H 0 0 0 0 0 0 -0.8223 1.5906 -1.1971 N 0 3 0 0 0 0 -1.6487 1.0132 -1.2510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03905655 > 37.7111 > 6.37266e-05 > 1 > ZINC03905655-2679 $$$$ ZINC03912200 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.1187 5.6439 1.6011 C 0 0 0 0 0 0 0.0169 4.8460 1.3870 C 0 0 0 0 0 0 -0.1077 3.5945 0.7539 C 0 0 0 0 0 0 -1.3721 3.1116 0.3154 C 0 0 0 0 0 0 -2.5078 3.9322 0.5482 C 0 0 0 0 0 0 -2.3792 5.1853 1.1832 C 0 0 0 0 0 0 -3.7852 3.5070 0.1509 C 0 0 0 0 0 0 -3.9563 2.2706 -0.4917 C 0 0 0 0 0 0 -5.2566 1.8907 -0.8857 C 0 0 0 0 0 0 -5.4705 0.6707 -1.5483 C 0 0 0 0 0 0 -4.3799 -0.1702 -1.8223 C 0 0 0 0 0 0 -3.0815 0.2056 -1.4286 C 0 0 0 0 0 0 -2.8395 1.4289 -0.7449 C 0 0 0 0 0 0 -1.5341 1.8451 -0.3286 C 0 0 0 0 0 0 -0.3387 1.0010 -0.5640 C 0 0 0 0 0 0 -0.2647 -0.2176 -0.1580 N 0 0 0 0 0 0 0.8761 -0.8993 -0.4087 N 0 0 0 0 0 0 1.0430 -2.1822 -0.0559 C 0 0 0 0 0 0 0.1791 -2.8706 0.4885 O 0 0 0 0 0 0 2.3825 -2.8476 -0.3449 C 0 0 0 0 0 0 3.0593 -4.2564 1.5922 C 0 0 0 0 0 0 2.8115 -5.6065 2.2875 C 0 0 0 0 0 0 3.2034 -6.7796 1.3775 C 0 0 0 0 0 0 2.4770 -6.6710 0.0290 C 0 0 0 0 0 0 2.7250 -5.3030 -0.6317 C 0 0 0 0 0 0 -1.0256 6.6047 2.0875 H 0 0 0 0 0 0 0.9864 5.1957 1.7123 H 0 0 0 0 0 0 0.7977 3.0232 0.6247 H 0 0 0 0 0 0 -3.2491 5.8034 1.3549 H 0 0 0 0 0 0 -4.6424 4.1389 0.3354 H 0 0 0 0 0 0 -6.0996 2.5366 -0.6852 H 0 0 0 0 0 0 -6.4682 0.3845 -1.8494 H 0 0 0 0 0 0 -4.5397 -1.1067 -2.3369 H 0 0 0 0 0 0 -2.2833 -0.4769 -1.6719 H 0 0 0 0 0 0 0.5034 1.4629 -1.0815 H 0 0 0 0 0 0 1.6011 -0.3726 -0.8753 H 0 0 0 0 0 0 2.4980 -2.9159 -1.4277 H 0 0 0 0 0 0 3.2048 -2.2388 0.0346 H 0 0 0 0 0 0 4.1300 -4.1040 1.4434 H 0 0 0 0 0 0 2.7109 -3.4490 2.2394 H 0 0 0 0 0 0 1.7601 -5.6931 2.5691 H 0 0 0 0 0 0 3.3772 -5.6555 3.2199 H 0 0 0 0 0 0 2.9598 -7.7279 1.8608 H 0 0 0 0 0 0 4.2838 -6.7869 1.2211 H 0 0 0 0 0 0 1.4061 -6.8255 0.1755 H 0 0 0 0 0 0 2.8078 -7.4717 -0.6352 H 0 0 0 0 0 0 2.1380 -5.2385 -1.5497 H 0 0 0 0 0 0 3.7742 -5.2092 -0.9182 H 0 0 0 0 0 0 2.3562 -4.1917 0.2836 N 0 3 0 0 0 0 1.3610 -4.2796 0.4943 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03912200 > 45.7967 > 9.47006e-05 > 1 > ZINC03912200-2680 $$$$ ZINC03912202 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.4817 2.4123 0.0583 C 0 0 0 0 0 0 -1.2983 3.7944 -0.1319 C 0 0 0 0 0 0 0.0131 4.2838 -0.2158 C 0 0 0 0 0 0 1.1049 3.4153 -0.1154 C 0 0 0 0 0 0 2.3414 4.0565 -0.2090 C 0 0 0 0 0 0 3.5289 3.3212 -0.1181 C 0 0 0 0 0 0 3.4402 1.9281 0.0622 C 0 0 0 0 0 0 2.1883 1.2625 0.1495 C 0 0 0 0 0 0 0.9708 2.0164 0.0675 C 0 0 0 0 0 0 -0.3697 1.5451 0.1576 C 0 0 0 0 0 0 2.2773 -0.2055 0.3270 C 0 0 0 0 0 0 1.2970 -1.0199 0.1609 N 0 0 0 0 0 0 1.5245 -2.3391 0.3506 N 0 0 0 0 0 0 0.5608 -3.2623 0.2221 C 0 0 0 0 0 0 -0.6087 -3.0087 -0.0705 O 0 0 0 0 0 0 0.9211 -4.7248 0.4490 C 0 0 0 0 0 0 -0.8869 -5.9446 1.6500 C 0 0 0 0 0 0 -2.2876 -6.5592 1.4819 C 0 0 0 0 0 0 -2.2706 -7.7104 0.4659 C 0 0 0 0 0 0 -1.6745 -7.2338 -0.8667 C 0 0 0 0 0 0 -0.2840 -6.6052 -0.6643 C 0 0 0 0 0 0 2.0821 5.5340 -0.3977 C 0 0 0 0 0 0 0.5537 5.6825 -0.4058 C 0 0 0 0 0 0 -2.4824 2.0116 0.1300 H 0 0 0 0 0 0 -2.1450 4.4614 -0.2079 H 0 0 0 0 0 0 4.4887 3.8129 -0.1868 H 0 0 0 0 0 0 4.3628 1.3693 0.1255 H 0 0 0 0 0 0 -0.5886 0.5018 0.3096 H 0 0 0 0 0 0 3.2550 -0.6034 0.6042 H 0 0 0 0 0 0 2.4742 -2.5835 0.5939 H 0 0 0 0 0 0 1.6466 -5.0209 -0.3104 H 0 0 0 0 0 0 1.3967 -4.8517 1.4229 H 0 0 0 0 0 0 -0.2143 -6.6687 2.1135 H 0 0 0 0 0 0 -0.9478 -5.0896 2.3262 H 0 0 0 0 0 0 -2.9946 -5.7925 1.1585 H 0 0 0 0 0 0 -2.6550 -6.9198 2.4445 H 0 0 0 0 0 0 -3.2825 -8.0900 0.3108 H 0 0 0 0 0 0 -1.6889 -8.5470 0.8581 H 0 0 0 0 0 0 -2.3467 -6.5098 -1.3316 H 0 0 0 0 0 0 -1.6075 -8.0717 -1.5632 H 0 0 0 0 0 0 0.0746 -6.2160 -1.6191 H 0 0 0 0 0 0 0.4291 -7.3668 -0.3434 H 0 0 0 0 0 0 2.5210 5.8746 -1.3360 H 0 0 0 0 0 0 2.5331 6.0997 0.4181 H 0 0 0 0 0 0 0.1974 6.0945 -1.3504 H 0 0 0 0 0 0 0.2104 6.3291 0.4024 H 0 0 0 0 0 0 -0.3324 -5.5113 0.3405 N 0 3 0 0 0 0 -0.9683 -4.7952 -0.0147 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03912202 > 54.0641 > 5.79237e-05 > 1 > ZINC03912202-2681 $$$$ ZINC03912402 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.4645 -5.9166 2.4732 C 0 0 0 0 0 0 -3.5861 -5.2265 1.6800 C 0 0 0 0 0 0 -4.1803 -4.2649 -0.5154 C 0 0 0 0 0 0 -3.6330 -3.6360 -1.8090 C 0 0 0 0 0 0 -2.8087 -2.4638 -1.5193 N 0 0 0 0 0 0 -1.7507 -2.6808 -0.5335 C 0 0 0 0 0 0 -2.3095 -3.2986 0.7587 C 0 0 0 0 0 0 -2.9961 -1.2744 -2.1436 C 0 0 0 0 0 0 -3.3640 -1.2278 -3.5074 C 0 0 0 0 0 0 -3.5702 0.0054 -4.1533 C 0 0 0 0 0 0 -3.3998 1.2172 -3.4487 C 0 0 0 0 0 0 -3.0515 1.1747 -2.0858 C 0 0 0 0 0 0 -2.8434 -0.0581 -1.4400 C 0 0 0 0 0 0 -3.6177 2.4567 -4.0492 N 0 0 0 0 0 0 -2.9766 2.8481 -5.0850 C 0 0 0 0 0 0 -1.8052 2.2376 -5.7792 C 0 0 0 0 0 0 -0.7791 1.5944 -5.0475 C 0 0 0 0 0 0 0.3441 1.0294 -5.6804 C 0 0 0 0 0 0 0.4502 1.1196 -7.0879 C 0 0 0 0 0 0 -0.5499 1.7702 -7.8322 C 0 0 0 0 0 0 -1.6703 2.3313 -7.1881 C 0 0 0 0 0 0 -2.6171 2.9549 -7.9523 O 0 0 0 0 0 0 1.2754 0.4187 -4.8696 O 0 0 0 0 0 0 2.4721 -0.0592 -5.4679 C 0 0 0 0 0 0 -2.8843 -6.4885 3.3027 H 0 0 0 0 0 0 -1.9010 -6.6174 1.8556 H 0 0 0 0 0 0 -1.7614 -5.2071 2.9101 H 0 0 0 0 0 0 -4.1307 -4.5284 2.3191 H 0 0 0 0 0 0 -4.3050 -5.9948 1.3886 H 0 0 0 0 0 0 -4.9177 -3.5949 -0.0684 H 0 0 0 0 0 0 -4.7049 -5.1897 -0.7618 H 0 0 0 0 0 0 -4.4761 -3.3701 -2.4497 H 0 0 0 0 0 0 -3.0368 -4.3582 -2.3695 H 0 0 0 0 0 0 -1.0053 -3.3447 -0.9751 H 0 0 0 0 0 0 -1.2135 -1.7587 -0.3065 H 0 0 0 0 0 0 -2.9440 -2.5712 1.2690 H 0 0 0 0 0 0 -1.4788 -3.5166 1.4300 H 0 0 0 0 0 0 -3.4805 -2.1320 -4.0850 H 0 0 0 0 0 0 -3.8562 0.0196 -5.1953 H 0 0 0 0 0 0 -2.9433 2.0966 -1.5324 H 0 0 0 0 0 0 -2.5885 -0.0440 -0.3921 H 0 0 0 0 0 0 -3.3195 3.7765 -5.5496 H 0 0 0 0 0 0 -0.8406 1.5386 -3.9713 H 0 0 0 0 0 0 1.2908 0.7028 -7.6213 H 0 0 0 0 0 0 -0.4442 1.8330 -8.9054 H 0 0 0 0 0 0 -2.4137 2.9921 -8.8752 H 0 0 0 0 0 0 2.2691 -0.8592 -6.1810 H 0 0 0 0 0 0 3.0164 0.7427 -5.9688 H 0 0 0 0 0 0 3.1239 -0.4655 -4.6946 H 0 0 0 0 0 0 -3.0923 -4.5291 0.4633 N 0 3 0 0 0 0 -2.4583 -5.1553 -0.0115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 50 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03912402 > 57.9266 > 5.05717e-05 > 1 > ZINC03912402-2682 $$$$ ZINC03912403 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.2666 1.5862 3.7181 C 0 0 0 0 0 0 0.7169 1.4637 2.2533 C 0 0 0 0 0 0 -0.0830 1.1480 -0.0617 C 0 0 0 0 0 0 -1.2833 1.2966 -1.0134 C 0 0 0 0 0 0 -1.7874 2.6696 -1.0385 N 0 0 0 0 0 0 -2.0323 3.2712 0.2734 C 0 0 0 0 0 0 -0.8206 3.1173 1.2070 C 0 0 0 0 0 0 -2.1806 3.2717 -2.1889 C 0 0 0 0 0 0 -2.7854 2.5254 -3.2258 C 0 0 0 0 0 0 -3.2001 3.1524 -4.4163 C 0 0 0 0 0 0 -3.0050 4.5415 -4.6010 C 0 0 0 0 0 0 -2.4104 5.2863 -3.5649 C 0 0 0 0 0 0 -1.9977 4.6603 -2.3740 C 0 0 0 0 0 0 -3.4222 5.2279 -5.7439 N 0 0 0 0 0 0 -3.2087 4.7408 -6.9025 C 0 0 0 0 0 0 -3.6228 5.3665 -8.1846 C 0 0 0 0 0 0 -3.2862 4.6980 -9.3826 C 0 0 0 0 0 0 -3.6364 5.2145 -10.6449 C 0 0 0 0 0 0 -4.3447 6.4372 -10.7105 C 0 0 0 0 0 0 -4.6889 7.1174 -9.5288 C 0 0 0 0 0 0 -4.3352 6.5935 -8.2718 C 0 0 0 0 0 0 -4.7006 7.3020 -7.1628 O 0 0 0 0 0 0 -3.2559 4.4770 -11.7437 O 0 0 0 0 0 0 -3.5948 4.9706 -13.0322 C 0 0 0 0 0 0 -0.0325 2.6008 3.9822 H 0 0 0 0 0 0 -0.5639 0.9166 3.9460 H 0 0 0 0 0 0 1.0849 1.3191 4.3892 H 0 0 0 0 0 0 1.1126 0.4558 2.1134 H 0 0 0 0 0 0 1.5455 2.1456 2.0511 H 0 0 0 0 0 0 0.1887 0.0933 0.0080 H 0 0 0 0 0 0 0.7813 1.6680 -0.4801 H 0 0 0 0 0 0 -0.9758 0.9846 -2.0137 H 0 0 0 0 0 0 -2.0944 0.6285 -0.7178 H 0 0 0 0 0 0 -2.3023 4.3250 0.1932 H 0 0 0 0 0 0 -2.9057 2.7844 0.7111 H 0 0 0 0 0 0 0.0035 3.7349 0.8444 H 0 0 0 0 0 0 -1.0881 3.4987 2.1925 H 0 0 0 0 0 0 -2.9679 1.4673 -3.1167 H 0 0 0 0 0 0 -3.6865 2.5578 -5.1761 H 0 0 0 0 0 0 -2.2653 6.3507 -3.6847 H 0 0 0 0 0 0 -1.5274 5.2691 -1.6176 H 0 0 0 0 0 0 -2.6742 3.7914 -7.0036 H 0 0 0 0 0 0 -2.7450 3.7638 -9.3481 H 0 0 0 0 0 0 -4.6369 6.8763 -11.6521 H 0 0 0 0 0 0 -5.2305 8.0506 -9.5864 H 0 0 0 0 0 0 -4.4193 6.8558 -6.3696 H 0 0 0 0 0 0 -4.6755 5.0519 -13.1569 H 0 0 0 0 0 0 -3.1348 5.9415 -13.2213 H 0 0 0 0 0 0 -3.2275 4.2795 -13.7907 H 0 0 0 0 0 0 -0.3874 1.6969 1.2854 N 0 3 0 0 0 0 -1.1907 1.1768 1.6078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 50 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03912403 > 53.6247 > 9.86497e-05 > 1 > ZINC03912403-2683 $$$$ ZINC03912405 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2117 1.6177 3.7925 C 0 0 0 0 0 0 0.7246 1.5594 2.3444 C 0 0 0 0 0 0 0.0404 1.2172 -0.0037 C 0 0 0 0 0 0 -1.1323 1.2797 -0.9984 C 0 0 0 0 0 0 -1.7509 2.6050 -1.0232 N 0 0 0 0 0 0 -2.0943 3.1608 0.2868 C 0 0 0 0 0 0 -0.9091 3.0943 1.2636 C 0 0 0 0 0 0 -2.1541 3.1905 -2.1786 C 0 0 0 0 0 0 -2.6569 2.4131 -3.2467 C 0 0 0 0 0 0 -3.0840 3.0228 -4.4420 C 0 0 0 0 0 0 -3.0036 4.4265 -4.5996 C 0 0 0 0 0 0 -2.5096 5.2013 -3.5331 C 0 0 0 0 0 0 -2.0847 4.5925 -2.3376 C 0 0 0 0 0 0 -3.4417 5.0956 -5.7449 N 0 0 0 0 0 0 -3.1590 4.6475 -6.9046 C 0 0 0 0 0 0 -3.5859 5.2594 -8.1909 C 0 0 0 0 0 0 -3.1596 4.6380 -9.3868 C 0 0 0 0 0 0 -3.5223 5.1576 -10.6433 C 0 0 0 0 0 0 -4.3205 6.3114 -10.7217 C 0 0 0 0 0 0 -4.7581 6.9483 -9.5441 C 0 0 0 0 0 0 -4.3949 6.4280 -8.2810 C 0 0 0 0 0 0 -4.8414 7.0751 -7.1618 O 0 0 0 0 0 0 -5.6205 8.1937 -9.6385 C 0 0 0 0 0 0 -0.1827 2.5984 4.0594 H 0 0 0 0 0 0 -0.5663 0.8761 3.9790 H 0 0 0 0 0 0 1.0245 1.4095 4.4906 H 0 0 0 0 0 0 1.2099 0.5913 2.2054 H 0 0 0 0 0 0 1.4986 2.3127 2.1837 H 0 0 0 0 0 0 0.3987 0.1883 0.0613 H 0 0 0 0 0 0 0.8719 1.8159 -0.3814 H 0 0 0 0 0 0 -0.7627 1.0127 -1.9907 H 0 0 0 0 0 0 -1.8935 0.5400 -0.7436 H 0 0 0 0 0 0 -2.4503 4.1892 0.2112 H 0 0 0 0 0 0 -2.9385 2.5942 0.6840 H 0 0 0 0 0 0 -0.1281 3.7859 0.9414 H 0 0 0 0 0 0 -1.2443 3.4346 2.2435 H 0 0 0 0 0 0 -2.7515 1.3416 -3.1589 H 0 0 0 0 0 0 -3.4924 2.4020 -5.2263 H 0 0 0 0 0 0 -2.4531 6.2761 -3.6325 H 0 0 0 0 0 0 -1.6944 5.2263 -1.5567 H 0 0 0 0 0 0 -2.5476 3.7456 -7.0041 H 0 0 0 0 0 0 -2.5449 3.7503 -9.3519 H 0 0 0 0 0 0 -3.1886 4.6717 -11.5494 H 0 0 0 0 0 0 -4.5956 6.7053 -11.6898 H 0 0 0 0 0 0 -4.5390 6.6294 -6.3765 H 0 0 0 0 0 0 -6.5772 8.0258 -9.1433 H 0 0 0 0 0 0 -5.1256 9.0310 -9.1458 H 0 0 0 0 0 0 -5.8162 8.4737 -10.6734 H 0 0 0 0 0 0 -0.3592 1.7147 1.3384 N 0 3 0 0 0 0 -1.1265 1.1228 1.6225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 49 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03912405 > 54.8138 > 8.93635e-05 > 1 > ZINC03912405-2684 $$$$ ZINC03912407 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2483 1.6387 3.7686 C 0 0 0 0 0 0 0.7264 1.5289 2.3116 C 0 0 0 0 0 0 -0.0244 1.1814 -0.0153 C 0 0 0 0 0 0 -1.2134 1.2868 -0.9868 C 0 0 0 0 0 0 -1.7637 2.6416 -1.0234 N 0 0 0 0 0 0 -2.0503 3.2371 0.2828 C 0 0 0 0 0 0 -0.8494 3.1267 1.2363 C 0 0 0 0 0 0 -2.1608 3.2271 -2.1810 C 0 0 0 0 0 0 -2.7255 2.4584 -3.2241 C 0 0 0 0 0 0 -3.1464 3.0686 -4.4213 C 0 0 0 0 0 0 -2.9974 4.4634 -4.6063 C 0 0 0 0 0 0 -2.4414 5.2299 -3.5645 C 0 0 0 0 0 0 -2.0227 4.6207 -2.3671 C 0 0 0 0 0 0 -3.4252 5.1349 -5.7541 N 0 0 0 0 0 0 -3.1955 4.6516 -6.9113 C 0 0 0 0 0 0 -3.6198 5.2651 -8.1971 C 0 0 0 0 0 0 -3.2617 4.6047 -9.3949 C 0 0 0 0 0 0 -3.6279 5.1259 -10.6507 C 0 0 0 0 0 0 -4.3618 6.3243 -10.7289 C 0 0 0 0 0 0 -4.7283 6.9927 -9.5448 C 0 0 0 0 0 0 -4.3641 6.4747 -8.2866 C 0 0 0 0 0 0 -4.7516 7.1716 -7.1771 O 0 0 0 0 0 0 -4.7618 6.8891 -12.0768 C 0 0 0 0 0 0 -0.5624 0.9415 3.9846 H 0 0 0 0 0 0 1.0642 1.4012 4.4536 H 0 0 0 0 0 0 -0.0897 2.6429 4.0252 H 0 0 0 0 0 0 1.1586 0.5349 2.1806 H 0 0 0 0 0 0 1.5343 2.2384 2.1212 H 0 0 0 0 0 0 0.2822 0.1368 0.0615 H 0 0 0 0 0 0 0.8283 1.7298 -0.4209 H 0 0 0 0 0 0 -0.8792 0.9839 -1.9814 H 0 0 0 0 0 0 -2.0058 0.5919 -0.7028 H 0 0 0 0 0 0 -2.3548 4.2809 0.1955 H 0 0 0 0 0 0 -2.9136 2.7216 0.7076 H 0 0 0 0 0 0 -0.0412 3.7715 0.8854 H 0 0 0 0 0 0 -1.1458 3.5008 2.2163 H 0 0 0 0 0 0 -2.8732 1.3949 -3.1147 H 0 0 0 0 0 0 -3.6029 2.4563 -5.1854 H 0 0 0 0 0 0 -2.3319 6.2985 -3.6848 H 0 0 0 0 0 0 -1.5838 5.2468 -1.6060 H 0 0 0 0 0 0 -2.6373 3.7157 -7.0090 H 0 0 0 0 0 0 -2.6975 3.6841 -9.3621 H 0 0 0 0 0 0 -3.3438 4.6024 -11.5528 H 0 0 0 0 0 0 -5.2951 7.9116 -9.5948 H 0 0 0 0 0 0 -4.4595 6.7298 -6.3858 H 0 0 0 0 0 0 -5.7438 6.5140 -12.3663 H 0 0 0 0 0 0 -4.8074 7.9783 -12.0440 H 0 0 0 0 0 0 -4.0449 6.6072 -12.8486 H 0 0 0 0 0 0 -0.3693 1.7222 1.3253 N 0 3 0 0 0 0 -1.1595 1.1756 1.6360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 49 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03912407 > 58.9676 > 6.68256e-05 > 1 > ZINC03912407-2685 $$$$ ZINC03912454 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.7570 -2.0425 2.0621 C 0 0 0 0 0 0 -4.6431 -2.0278 1.0025 C 0 0 0 0 0 0 -4.1093 -1.3928 -1.3236 C 0 0 0 0 0 0 -4.5027 -0.4887 -2.5049 C 0 0 0 0 0 0 -4.4982 0.9272 -2.1360 N 0 0 0 0 0 0 -5.2091 1.2594 -0.8995 C 0 0 0 0 0 0 -4.7992 0.3439 0.2656 C 0 0 0 0 0 0 -4.1044 1.8916 -3.0057 C 0 0 0 0 0 0 -4.3150 1.7425 -4.3959 C 0 0 0 0 0 0 -3.9222 2.7524 -5.2942 C 0 0 0 0 0 0 -3.2932 3.9250 -4.8212 C 0 0 0 0 0 0 -3.0879 4.0802 -3.4374 C 0 0 0 0 0 0 -3.4831 3.0719 -2.5383 C 0 0 0 0 0 0 -2.9266 4.9643 -5.6774 N 0 0 0 0 0 0 -2.1260 4.8044 -6.6584 C 0 0 0 0 0 0 -1.3044 3.6222 -7.0260 C 0 0 0 0 0 0 -0.6477 2.8317 -6.0555 C 0 0 0 0 0 0 0.1368 1.7288 -6.4415 C 0 0 0 0 0 0 0.2760 1.4079 -7.8049 C 0 0 0 0 0 0 -0.3618 2.1899 -8.7951 C 0 0 0 0 0 0 -1.1430 3.2980 -8.3907 C 0 0 0 0 0 0 -0.2173 1.8548 -10.2266 N 0 3 0 0 0 0 -0.7836 2.5702 -11.0460 O 0 0 0 0 0 0 0.4536 0.8724 -10.5248 O 0 5 0 0 0 0 -5.5552 -2.8086 2.8128 H 0 0 0 0 0 0 -5.8393 -1.0969 2.5983 H 0 0 0 0 0 0 -6.7303 -2.2720 1.6262 H 0 0 0 0 0 0 -4.5508 -3.0415 0.6077 H 0 0 0 0 0 0 -3.6816 -1.7931 1.4637 H 0 0 0 0 0 0 -4.2367 -2.4366 -1.6157 H 0 0 0 0 0 0 -3.0499 -1.2574 -1.0962 H 0 0 0 0 0 0 -3.8077 -0.6671 -3.3282 H 0 0 0 0 0 0 -5.4948 -0.7526 -2.8761 H 0 0 0 0 0 0 -5.0597 2.3011 -0.6126 H 0 0 0 0 0 0 -6.2798 1.1649 -1.0899 H 0 0 0 0 0 0 -3.7709 0.5623 0.5604 H 0 0 0 0 0 0 -5.4272 0.5724 1.1268 H 0 0 0 0 0 0 -4.8063 0.8692 -4.7966 H 0 0 0 0 0 0 -4.1169 2.6281 -6.3497 H 0 0 0 0 0 0 -2.6246 4.9817 -3.0624 H 0 0 0 0 0 0 -3.2894 3.2240 -1.4880 H 0 0 0 0 0 0 -2.0095 5.6482 -7.3441 H 0 0 0 0 0 0 -0.7355 3.0773 -5.0066 H 0 0 0 0 0 0 0.6386 1.1327 -5.6927 H 0 0 0 0 0 0 0.8822 0.5604 -8.0933 H 0 0 0 0 0 0 -1.6318 3.9025 -9.1424 H 0 0 0 0 0 0 -4.9189 -1.0878 -0.1160 N 0 3 0 0 0 0 -5.8789 -1.2232 -0.3990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 47 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 47 48 1 0 0 0 M CHG 3 22 1 24 -1 47 1 M END > ZINC03912454 > 63.2927 > 5.41462e-05 > 1 > ZINC03912454-2686 $$$$ ZINC03912455 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.1771 1.6390 3.7650 C 0 0 0 0 0 0 0.6698 1.5240 2.3132 C 0 0 0 0 0 0 -0.0581 1.1752 -0.0206 C 0 0 0 0 0 0 -1.2364 1.2838 -1.0045 C 0 0 0 0 0 0 -1.7801 2.6410 -1.0498 N 0 0 0 0 0 0 -2.0782 3.2402 0.2520 C 0 0 0 0 0 0 -0.8879 3.1265 1.2184 C 0 0 0 0 0 0 -2.1566 3.2277 -2.2138 C 0 0 0 0 0 0 -2.7077 2.4601 -3.2650 C 0 0 0 0 0 0 -3.1034 3.0701 -4.4707 C 0 0 0 0 0 0 -2.9425 4.4636 -4.6567 C 0 0 0 0 0 0 -2.4032 5.2292 -3.6058 C 0 0 0 0 0 0 -2.0094 4.6204 -2.3996 C 0 0 0 0 0 0 -3.3398 5.1335 -5.8168 N 0 0 0 0 0 0 -3.0843 4.6426 -6.9620 C 0 0 0 0 0 0 -3.4781 5.2597 -8.2473 C 0 0 0 0 0 0 -4.2031 6.4719 -8.2897 C 0 0 0 0 0 0 -4.5687 7.0429 -9.5234 C 0 0 0 0 0 0 -4.2120 6.4060 -10.7273 C 0 0 0 0 0 0 -3.4868 5.1926 -10.7095 C 0 0 0 0 0 0 -3.1267 4.6309 -9.4618 C 0 0 0 0 0 0 -3.1106 4.5210 -11.9703 N 0 3 0 0 0 0 -3.4415 5.0457 -13.0281 O 0 0 0 0 0 0 -2.4837 3.4686 -11.8969 O 0 5 0 0 0 0 -0.1591 2.6452 4.0161 H 0 0 0 0 0 0 -0.6389 0.9457 3.9739 H 0 0 0 0 0 0 0.9847 1.3992 4.4589 H 0 0 0 0 0 0 1.0990 0.5279 2.1888 H 0 0 0 0 0 0 1.4828 2.2296 2.1298 H 0 0 0 0 0 0 0.2431 0.1294 0.0613 H 0 0 0 0 0 0 0.8012 1.7191 -0.4185 H 0 0 0 0 0 0 -0.8929 0.9769 -1.9947 H 0 0 0 0 0 0 -2.0349 0.5930 -0.7274 H 0 0 0 0 0 0 -2.3776 4.2851 0.1595 H 0 0 0 0 0 0 -2.9481 2.7290 0.6685 H 0 0 0 0 0 0 -0.0733 3.7671 0.8749 H 0 0 0 0 0 0 -1.1931 3.5037 2.1946 H 0 0 0 0 0 0 -2.8627 1.3976 -3.1566 H 0 0 0 0 0 0 -3.5484 2.4585 -5.2421 H 0 0 0 0 0 0 -2.2870 6.2968 -3.7277 H 0 0 0 0 0 0 -1.5810 5.2460 -1.6322 H 0 0 0 0 0 0 -2.5298 3.7031 -7.0468 H 0 0 0 0 0 0 -4.4833 6.9701 -7.3714 H 0 0 0 0 0 0 -5.1236 7.9703 -9.5465 H 0 0 0 0 0 0 -4.4976 6.8526 -11.6697 H 0 0 0 0 0 0 -2.5719 3.7035 -9.4425 H 0 0 0 0 0 0 -0.4147 1.7201 1.3152 N 0 3 0 0 0 0 -1.2104 1.1773 1.6185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 47 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 47 48 1 0 0 0 M CHG 3 22 1 24 -1 47 1 M END > ZINC03912455 > 57.7494 > 6.99376e-05 > 1 > ZINC03912455-2687 $$$$ ZINC03912457 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.1913 1.6696 3.7866 C 0 0 0 0 0 0 0.6960 1.5663 2.3381 C 0 0 0 0 0 0 -0.0083 1.1984 -0.0002 C 0 0 0 0 0 0 -1.1827 1.2772 -0.9917 C 0 0 0 0 0 0 -1.7599 2.6204 -1.0410 N 0 0 0 0 0 0 -2.0807 3.2127 0.2586 C 0 0 0 0 0 0 -0.8940 3.1291 1.2324 C 0 0 0 0 0 0 -2.1473 3.1958 -2.2070 C 0 0 0 0 0 0 -2.6769 2.4139 -3.2586 C 0 0 0 0 0 0 -3.0869 3.0130 -4.4652 C 0 0 0 0 0 0 -2.9621 4.4104 -4.6514 C 0 0 0 0 0 0 -2.4422 5.1894 -3.6005 C 0 0 0 0 0 0 -2.0343 4.5915 -2.3937 C 0 0 0 0 0 0 -3.3780 5.0729 -5.8093 N 0 0 0 0 0 0 -3.1398 4.5819 -6.9583 C 0 0 0 0 0 0 -3.5588 5.1990 -8.2365 C 0 0 0 0 0 0 -4.2889 6.4089 -8.2638 C 0 0 0 0 0 0 -4.6810 6.9843 -9.4893 C 0 0 0 0 0 0 -4.3519 6.3631 -10.7159 C 0 0 0 0 0 0 -3.6216 5.1525 -10.6863 C 0 0 0 0 0 0 -3.2296 4.5771 -9.4604 C 0 0 0 0 0 0 -4.7622 6.9659 -12.0015 N 0 3 0 0 0 0 -4.4517 6.3849 -13.0363 O 0 0 0 0 0 0 -5.3928 8.0176 -11.9719 O 0 5 0 0 0 0 1.0003 1.4504 4.4857 H 0 0 0 0 0 0 -0.1714 2.6673 4.0349 H 0 0 0 0 0 0 -0.6085 0.9564 3.9908 H 0 0 0 0 0 0 1.1506 0.5811 2.2169 H 0 0 0 0 0 0 1.4923 2.2919 2.1594 H 0 0 0 0 0 0 0.3183 0.1604 0.0844 H 0 0 0 0 0 0 0.8397 1.7633 -0.3929 H 0 0 0 0 0 0 -0.8256 0.9789 -1.9797 H 0 0 0 0 0 0 -1.9654 0.5668 -0.7192 H 0 0 0 0 0 0 -2.4051 4.2498 0.1635 H 0 0 0 0 0 0 -2.9402 2.6804 0.6701 H 0 0 0 0 0 0 -0.0933 3.7896 0.8934 H 0 0 0 0 0 0 -1.2144 3.4992 2.2064 H 0 0 0 0 0 0 -2.8053 1.3479 -3.1495 H 0 0 0 0 0 0 -3.5164 2.3897 -5.2358 H 0 0 0 0 0 0 -2.3533 6.2596 -3.7225 H 0 0 0 0 0 0 -1.6230 5.2281 -1.6260 H 0 0 0 0 0 0 -2.5831 3.6448 -7.0534 H 0 0 0 0 0 0 -4.5536 6.9038 -7.3394 H 0 0 0 0 0 0 -5.2389 7.9101 -9.4858 H 0 0 0 0 0 0 -3.3592 4.6603 -11.6123 H 0 0 0 0 0 0 -2.6718 3.6514 -9.4697 H 0 0 0 0 0 0 -0.3867 1.7350 1.3330 N 0 3 0 0 0 0 -1.1706 1.1729 1.6318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 47 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 47 48 1 0 0 0 M CHG 3 22 1 24 -1 47 1 M END > ZINC03912457 > 64.2142 > 6.71671e-05 > 1 > ZINC03912457-2688 $$$$ ZINC03912459 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.2037 -3.7940 0.4967 C 0 0 0 0 0 0 -4.9774 -3.4834 -0.3770 C 0 0 0 0 0 0 -4.2484 -2.4512 -2.4988 C 0 0 0 0 0 0 -4.6142 -1.4395 -3.5987 C 0 0 0 0 0 0 -4.8603 -0.1050 -3.0524 N 0 0 0 0 0 0 -5.7659 -0.0500 -1.9033 C 0 0 0 0 0 0 -5.3801 -1.0677 -0.8178 C 0 0 0 0 0 0 -4.4884 1.0190 -3.7152 C 0 0 0 0 0 0 -4.4879 1.0590 -5.1284 C 0 0 0 0 0 0 -4.1187 2.2319 -5.8131 C 0 0 0 0 0 0 -3.7238 3.3836 -5.0972 C 0 0 0 0 0 0 -3.7295 3.3495 -3.6902 C 0 0 0 0 0 0 -4.1017 2.1780 -3.0047 C 0 0 0 0 0 0 -3.3915 4.5773 -5.7386 N 0 0 0 0 0 0 -2.4811 4.6586 -6.6336 C 0 0 0 0 0 0 -1.4721 3.6489 -7.0670 C 0 0 0 0 0 0 -0.8435 2.8019 -6.1229 C 0 0 0 0 0 0 0.1287 1.8646 -6.5211 C 0 0 0 0 0 0 0.4940 1.7673 -7.8751 C 0 0 0 0 0 0 -0.1091 2.6108 -8.8255 C 0 0 0 0 0 0 -1.0828 3.5511 -8.4291 C 0 0 0 0 0 0 -1.6410 4.3537 -9.3851 O 0 0 0 0 0 0 -6.4901 -2.9555 1.1319 H 0 0 0 0 0 0 -7.0696 -4.0772 -0.1033 H 0 0 0 0 0 0 -5.9907 -4.6308 1.1642 H 0 0 0 0 0 0 -4.6893 -4.4081 -0.8810 H 0 0 0 0 0 0 -4.1270 -3.2001 0.2467 H 0 0 0 0 0 0 -4.1852 -3.4482 -2.9383 H 0 0 0 0 0 0 -3.2575 -2.2189 -2.1033 H 0 0 0 0 0 0 -3.8015 -1.4060 -4.3276 H 0 0 0 0 0 0 -5.5026 -1.7668 -4.1421 H 0 0 0 0 0 0 -5.8081 0.9490 -1.4672 H 0 0 0 0 0 0 -6.7777 -0.2500 -2.2608 H 0 0 0 0 0 0 -4.4406 -0.7673 -0.3497 H 0 0 0 0 0 0 -6.1396 -1.0492 -0.0361 H 0 0 0 0 0 0 -4.7969 0.2061 -5.7127 H 0 0 0 0 0 0 -4.1493 2.2490 -6.8933 H 0 0 0 0 0 0 -3.4471 4.2313 -3.1329 H 0 0 0 0 0 0 -4.0734 2.1904 -1.9264 H 0 0 0 0 0 0 -2.4055 5.6067 -7.1727 H 0 0 0 0 0 0 -1.0989 2.8792 -5.0764 H 0 0 0 0 0 0 0.6010 1.2288 -5.7860 H 0 0 0 0 0 0 1.2438 1.0532 -8.1848 H 0 0 0 0 0 0 0.1882 2.5293 -9.8609 H 0 0 0 0 0 0 -1.2810 4.2358 -10.2516 H 0 0 0 0 0 0 -5.2411 -2.4311 -1.3937 N 0 3 0 0 0 0 -6.1271 -2.6423 -1.8299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 46 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03912459 > 63.92 > 6.69688e-05 > 1 > ZINC03912459-2689 $$$$ ZINC03912460 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.1477 1.6224 3.7796 C 0 0 0 0 0 0 0.6525 1.5091 2.3319 C 0 0 0 0 0 0 -0.0573 1.1731 -0.0096 C 0 0 0 0 0 0 -1.2261 1.2930 -1.0035 C 0 0 0 0 0 0 -1.7608 2.6538 -1.0487 N 0 0 0 0 0 0 -2.0655 3.2509 0.2527 C 0 0 0 0 0 0 -0.8844 3.1259 1.2289 C 0 0 0 0 0 0 -2.1309 3.2444 -2.2126 C 0 0 0 0 0 0 -2.6849 2.4826 -3.2665 C 0 0 0 0 0 0 -3.0780 3.0982 -4.4704 C 0 0 0 0 0 0 -2.9114 4.4916 -4.6511 C 0 0 0 0 0 0 -2.3662 5.2512 -3.5988 C 0 0 0 0 0 0 -1.9752 4.6366 -2.3948 C 0 0 0 0 0 0 -3.3120 5.1687 -5.8055 N 0 0 0 0 0 0 -3.0680 4.6839 -6.9591 C 0 0 0 0 0 0 -3.4637 5.3038 -8.2512 C 0 0 0 0 0 0 -3.0921 4.6411 -9.4441 C 0 0 0 0 0 0 -3.4319 5.1691 -10.7048 C 0 0 0 0 0 0 -4.1521 6.3735 -10.7898 C 0 0 0 0 0 0 -4.5305 7.0462 -9.6142 C 0 0 0 0 0 0 -4.1931 6.5222 -8.3511 C 0 0 0 0 0 0 -4.5910 7.2223 -7.2476 O 0 0 0 0 0 0 -0.1839 2.6300 4.0312 H 0 0 0 0 0 0 -0.6747 0.9340 3.9790 H 0 0 0 0 0 0 0.9476 1.3748 4.4798 H 0 0 0 0 0 0 1.0760 0.5104 2.2077 H 0 0 0 0 0 0 1.4718 2.2098 2.1581 H 0 0 0 0 0 0 0.2362 0.1250 0.0715 H 0 0 0 0 0 0 0.8091 1.7125 -0.3979 H 0 0 0 0 0 0 -0.8763 0.9878 -1.9920 H 0 0 0 0 0 0 -2.0314 0.6065 -0.7358 H 0 0 0 0 0 0 -2.3564 4.2983 0.1612 H 0 0 0 0 0 0 -2.9425 2.7447 0.6603 H 0 0 0 0 0 0 -0.0624 3.7619 0.8945 H 0 0 0 0 0 0 -1.1953 3.5020 2.2036 H 0 0 0 0 0 0 -2.8454 1.4205 -3.1609 H 0 0 0 0 0 0 -3.5272 2.4912 -5.2430 H 0 0 0 0 0 0 -2.2435 6.3188 -3.7157 H 0 0 0 0 0 0 -1.5434 5.2574 -1.6253 H 0 0 0 0 0 0 -2.5188 3.7418 -7.0484 H 0 0 0 0 0 0 -2.5378 3.7146 -9.4033 H 0 0 0 0 0 0 -3.1405 4.6511 -11.6078 H 0 0 0 0 0 0 -4.4158 6.7835 -11.7543 H 0 0 0 0 0 0 -5.0845 7.9718 -9.6800 H 0 0 0 0 0 0 -4.3179 6.7773 -6.4511 H 0 0 0 0 0 0 -0.4218 1.7159 1.3250 N 0 3 0 0 0 0 -1.2239 1.1778 1.6196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 46 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03912460 > 59.2067 > 8.15487e-05 > 1 > ZINC03912460-2690 $$$$ ZINC03913182 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.7945 -2.4491 -0.9469 C 0 0 0 0 0 0 -3.1044 -2.0031 -1.6006 C 0 0 0 0 0 0 -4.1088 -1.9144 -0.6031 O 0 0 0 0 0 0 -5.2723 -1.3138 -0.8890 C 0 0 0 0 0 0 -5.6219 -0.9200 -2.0015 O 0 0 0 0 0 0 -6.2115 -1.1979 0.3320 C 0 0 2 0 0 0 -6.2549 -2.1961 0.7681 H 0 0 0 0 0 0 -7.6390 -0.7853 -0.1065 C 0 0 0 0 0 0 -8.0745 0.3131 2.0595 C 0 0 0 0 0 0 -6.6630 -0.0480 2.5705 C 0 0 0 0 0 0 -5.7093 -0.2325 1.4049 C 0 0 0 0 0 0 -4.5743 0.3700 1.2972 N 0 0 0 0 0 0 -4.1093 1.2089 2.2608 N 0 0 0 0 0 0 -2.8976 1.8793 2.1825 C 0 0 0 0 0 0 -2.4713 2.6297 3.0537 O 0 0 0 0 0 0 -2.2592 1.5960 1.0312 O 0 0 0 0 0 0 -0.9961 2.1851 0.7748 C 0 0 0 0 0 0 -0.4728 1.6782 -0.5719 C 0 0 0 0 0 0 -9.9932 -0.4422 0.6465 C 0 0 0 0 0 0 -10.2391 0.9050 -0.0157 C 0 0 0 0 0 0 -10.6298 2.0187 0.7613 C 0 0 0 0 0 0 -10.8475 3.2678 0.1492 C 0 0 0 0 0 0 -10.6851 3.4092 -1.2415 C 0 0 0 0 0 0 -10.3134 2.2994 -2.0229 C 0 0 0 0 0 0 -10.0960 1.0489 -1.4140 C 0 0 0 0 0 0 -1.4790 -1.7401 -0.1806 H 0 0 0 0 0 0 -1.8996 -3.4276 -0.4781 H 0 0 0 0 0 0 -0.9960 -2.5172 -1.6861 H 0 0 0 0 0 0 -3.4093 -2.7114 -2.3721 H 0 0 0 0 0 0 -2.9641 -1.0330 -2.0809 H 0 0 0 0 0 0 -8.0283 -1.5174 -0.8168 H 0 0 0 0 0 0 -7.5923 0.1680 -0.6387 H 0 0 0 0 0 0 -8.7656 0.3584 2.9029 H 0 0 0 0 0 0 -8.0479 1.3156 1.6261 H 0 0 0 0 0 0 -6.7019 -0.9740 3.1461 H 0 0 0 0 0 0 -6.3370 0.7193 3.2725 H 0 0 0 0 0 0 -4.6405 1.3471 3.1051 H 0 0 0 0 0 0 -0.2974 1.9275 1.5723 H 0 0 0 0 0 0 -1.0911 3.2718 0.7598 H 0 0 0 0 0 0 -0.3555 0.5947 -0.5639 H 0 0 0 0 0 0 0.4983 2.1182 -0.7992 H 0 0 0 0 0 0 -1.1558 1.9386 -1.3805 H 0 0 0 0 0 0 -10.3130 -1.2367 -0.0306 H 0 0 0 0 0 0 -10.6359 -0.5284 1.5246 H 0 0 0 0 0 0 -10.7738 1.9329 1.8292 H 0 0 0 0 0 0 -11.1477 4.1214 0.7419 H 0 0 0 0 0 0 -10.8570 4.3680 -1.7118 H 0 0 0 0 0 0 -10.2025 2.4110 -3.0932 H 0 0 0 0 0 0 -9.8222 0.2097 -2.0384 H 0 0 0 0 0 0 -8.5743 -0.6608 1.0472 N 0 3 1 0 0 0 -8.5799 -1.5641 1.5007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03913182 > 6_R_4_11_8_7 > 50_R_19_8_9_51 > 21.3758 > 9.00431e-05 > 1 > 6_R_4_11_8_7 > 50_R_19_8_9_51 > 6_R_4_11_8_7 > 50_R_19_8_9_51 > ZINC03913182-2691 $$$$ ZINC03913399 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 9.5556 -0.4744 0.0713 C 0 0 0 0 0 0 9.3630 1.0277 -0.1540 C 0 0 0 0 0 0 7.9850 1.3418 -0.0519 O 0 0 0 0 0 0 7.5848 2.6124 -0.2241 C 0 0 0 0 0 0 8.3428 3.5538 -0.4594 O 0 0 0 0 0 0 6.1084 2.7506 -0.0990 C 0 0 0 0 0 0 5.1549 1.7201 0.1326 C 0 0 0 0 0 0 3.9130 2.2781 0.1443 C 0 0 0 0 0 0 4.0560 3.6450 -0.0697 N 0 0 0 0 0 0 5.4157 3.9391 -0.1931 C 0 0 0 0 0 0 5.9023 5.3475 -0.4017 C 0 0 0 0 0 0 2.9558 4.5992 -0.1275 C 0 0 0 0 0 0 2.4782 4.9700 1.2858 C 0 0 0 0 0 0 1.1768 5.7876 1.2776 C 0 0 0 0 0 0 0.0031 4.8537 3.2601 C 0 0 0 0 0 0 -0.5200 5.1722 4.6729 C 0 0 0 0 0 0 -1.3992 6.2854 4.5969 O 0 0 0 0 0 0 -0.7611 7.4656 4.1308 C 0 0 0 0 0 0 -0.2479 7.2198 2.6994 C 0 0 0 0 0 0 2.6108 1.6600 0.3629 C 0 0 0 0 0 0 1.6839 1.5251 -0.6924 C 0 0 0 0 0 0 0.4247 0.9357 -0.4662 C 0 0 0 0 0 0 0.0875 0.4663 0.8177 C 0 0 0 0 0 0 1.0138 0.5805 1.8720 C 0 0 0 0 0 0 2.2714 1.1722 1.6422 C 0 0 0 0 0 0 9.2023 -0.7720 1.0588 H 0 0 0 0 0 0 9.0087 -1.0555 -0.6715 H 0 0 0 0 0 0 10.6089 -0.7453 -0.0025 H 0 0 0 0 0 0 9.7355 1.3110 -1.1396 H 0 0 0 0 0 0 9.9285 1.5954 0.5865 H 0 0 0 0 0 0 5.3642 0.6682 0.2660 H 0 0 0 0 0 0 5.9692 5.5793 -1.4650 H 0 0 0 0 0 0 5.2562 6.0839 0.0723 H 0 0 0 0 0 0 6.8895 5.5007 0.0326 H 0 0 0 0 0 0 3.2541 5.4817 -0.6925 H 0 0 0 0 0 0 2.1439 4.1577 -0.7039 H 0 0 0 0 0 0 2.3359 4.0480 1.8468 H 0 0 0 0 0 0 3.2710 5.5162 1.7988 H 0 0 0 0 0 0 1.3777 6.7359 0.7751 H 0 0 0 0 0 0 0.4114 5.2844 0.6826 H 0 0 0 0 0 0 -0.8289 4.5275 2.6323 H 0 0 0 0 0 0 0.6933 4.0118 3.3205 H 0 0 0 0 0 0 0.2998 5.3808 5.3626 H 0 0 0 0 0 0 -1.0643 4.3170 5.0758 H 0 0 0 0 0 0 0.0515 7.7494 4.8019 H 0 0 0 0 0 0 -1.4811 8.2850 4.1389 H 0 0 0 0 0 0 0.2703 8.1116 2.3420 H 0 0 0 0 0 0 -1.0967 7.0595 2.0312 H 0 0 0 0 0 0 1.9468 1.8655 -1.6841 H 0 0 0 0 0 0 -0.2750 0.8264 -1.2829 H 0 0 0 0 0 0 -0.8715 -0.0034 0.9865 H 0 0 0 0 0 0 0.7674 0.1948 2.8509 H 0 0 0 0 0 0 2.9881 1.2431 2.4481 H 0 0 0 0 0 0 0.6594 6.0431 2.6490 N 0 3 0 0 0 0 1.4605 6.2734 3.2226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03913399 > 47.6708 > 4.59823e-05 > 1 > ZINC03913399-2692 $$$$ ZINC03913490 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.8336 -6.4591 4.2966 C 0 0 0 0 0 0 -4.2637 -5.3663 3.6175 C 0 0 0 0 0 0 -4.4866 -5.1998 2.2367 C 0 0 0 0 0 0 -5.2818 -6.1240 1.5205 C 0 0 0 0 0 0 -5.8531 -7.2234 2.2127 C 0 0 0 0 0 0 -5.6270 -7.3861 3.5953 C 0 0 0 0 0 0 -6.6486 -8.1561 1.5201 C 0 0 0 0 0 0 -6.8768 -7.9977 0.1423 C 0 0 0 0 0 0 -6.3125 -6.9092 -0.5486 C 0 0 0 0 0 0 -5.5081 -5.9588 0.1310 C 0 0 0 0 0 0 -4.9285 -4.8720 -0.4931 O 0 0 0 0 0 0 -5.1470 -4.6918 -1.8911 C 0 0 0 0 0 0 -4.4121 -3.4334 -2.3598 C 0 0 0 0 0 0 -4.4315 -3.0844 -3.5399 O 0 0 0 0 0 0 -3.7460 -2.7242 -1.4439 N 0 0 0 0 0 0 -3.0570 -1.5682 -1.8349 N 0 0 0 0 0 0 -2.3482 -0.8774 -0.9412 C 0 0 0 0 0 0 -2.2674 -1.1969 0.2450 O 0 0 0 0 0 0 -1.6038 0.3680 -1.4066 C 0 0 0 0 0 0 -0.8538 2.3098 -0.0365 C 0 0 0 0 0 0 -0.1014 2.7045 1.2473 C 0 0 0 0 0 0 1.3595 2.2335 1.2050 C 0 0 0 0 0 0 1.4238 0.7258 0.9219 C 0 0 0 0 0 0 0.6502 0.3680 -0.3592 C 0 0 0 0 0 0 -4.6636 -6.5881 5.3560 H 0 0 0 0 0 0 -3.6554 -4.6559 4.1580 H 0 0 0 0 0 0 -4.0415 -4.3558 1.7335 H 0 0 0 0 0 0 -6.0610 -8.2224 4.1245 H 0 0 0 0 0 0 -7.0868 -8.9956 2.0411 H 0 0 0 0 0 0 -7.4879 -8.7151 -0.3866 H 0 0 0 0 0 0 -6.5174 -6.8321 -1.6051 H 0 0 0 0 0 0 -6.2103 -4.5736 -2.1052 H 0 0 0 0 0 0 -4.7693 -5.5456 -2.4556 H 0 0 0 0 0 0 -3.6759 -2.9396 -0.4561 H 0 0 0 0 0 0 -3.1901 -1.3983 -2.8279 H 0 0 0 0 0 0 -2.3513 1.1130 -1.6843 H 0 0 0 0 0 0 -1.0128 0.1553 -2.2992 H 0 0 0 0 0 0 -0.4499 2.8562 -0.8910 H 0 0 0 0 0 0 -1.9010 2.6026 0.0601 H 0 0 0 0 0 0 -0.6002 2.2768 2.1192 H 0 0 0 0 0 0 -0.1369 3.7872 1.3823 H 0 0 0 0 0 0 1.8558 2.4605 2.1508 H 0 0 0 0 0 0 1.9069 2.7819 0.4358 H 0 0 0 0 0 0 1.0172 0.1727 1.7709 H 0 0 0 0 0 0 2.4650 0.4109 0.8290 H 0 0 0 0 0 0 0.6670 -0.7147 -0.4990 H 0 0 0 0 0 0 1.1454 0.8062 -1.2279 H 0 0 0 0 0 0 -0.7562 0.8477 -0.2870 N 0 3 0 0 0 0 -1.1760 0.3673 0.5071 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03913490 > 9.93683 > 0.000124297 > 1 > ZINC03913490-2693 $$$$ ZINC03914344 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.5700 -5.0649 4.0373 C 0 0 0 0 0 0 -5.0247 -5.0981 4.0417 C 0 0 0 0 0 0 -3.8471 -3.0122 3.4609 C 0 0 0 0 0 0 -2.8544 -2.3753 2.4729 C 0 0 0 0 0 0 -2.9707 -0.8487 2.4202 C 0 0 0 0 0 0 -2.0150 -0.3919 1.4852 O 0 0 0 0 0 0 -2.1032 1.0068 1.4324 N 0 0 0 0 0 0 -1.2484 1.5270 0.6413 C 0 0 0 0 0 0 -1.1374 2.9839 0.4067 C 0 0 0 0 0 0 -2.1983 3.8616 0.7314 C 0 0 0 0 0 0 -2.0687 5.2493 0.5292 C 0 0 0 0 0 0 -0.8711 5.7737 0.0102 C 0 0 0 0 0 0 0.1930 4.9099 -0.3084 C 0 0 0 0 0 0 0.0646 3.5191 -0.1244 C 0 0 0 0 0 0 1.1492 2.7290 -0.4295 O 0 0 0 0 0 0 0.8769 1.3973 -0.8544 C 0 0 2 0 0 0 -0.2700 0.7047 -0.1691 C 0 0 1 0 0 0 -0.7976 -0.0517 -0.7466 H 0 0 0 0 0 0 1.1493 0.3946 0.2511 C 0 0 0 0 0 0 1.1534 1.1557 -2.3057 C 0 0 0 0 0 0 2.3530 0.5371 -2.7173 C 0 0 0 0 0 0 2.6070 0.3109 -4.0843 C 0 0 0 0 0 0 1.6623 0.7058 -5.0505 C 0 0 0 0 0 0 0.4663 1.3303 -4.6485 C 0 0 0 0 0 0 0.2150 1.5550 -3.2809 C 0 0 0 0 0 0 -2.4649 -4.7740 5.0841 H 0 0 0 0 0 0 -2.5795 -6.1554 3.9934 H 0 0 0 0 0 0 -1.6771 -4.7365 3.5047 H 0 0 0 0 0 0 -5.9262 -4.7507 3.5339 H 0 0 0 0 0 0 -5.0081 -6.1863 3.9604 H 0 0 0 0 0 0 -5.1126 -4.8408 5.0989 H 0 0 0 0 0 0 -3.6667 -2.6447 4.4733 H 0 0 0 0 0 0 -4.8508 -2.6783 3.1898 H 0 0 0 0 0 0 -3.0174 -2.7686 1.4684 H 0 0 0 0 0 0 -1.8266 -2.6217 2.7403 H 0 0 0 0 0 0 -2.7760 -0.4129 3.4029 H 0 0 0 0 0 0 -3.9742 -0.5461 2.1121 H 0 0 0 0 0 0 -3.1202 3.4738 1.1403 H 0 0 0 0 0 0 -2.8849 5.9129 0.7781 H 0 0 0 0 0 0 -0.7648 6.8388 -0.1402 H 0 0 0 0 0 0 1.1152 5.3143 -0.7008 H 0 0 0 0 0 0 1.4716 0.7749 1.2184 H 0 0 0 0 0 0 1.5522 -0.5755 -0.0302 H 0 0 0 0 0 0 3.0879 0.2410 -1.9827 H 0 0 0 0 0 0 3.5297 -0.1594 -4.3929 H 0 0 0 0 0 0 1.8589 0.5377 -6.0998 H 0 0 0 0 0 0 -0.2546 1.6430 -5.3903 H 0 0 0 0 0 0 -0.6998 2.0449 -2.9796 H 0 0 0 0 0 0 -3.8072 -4.4997 3.4411 N 0 3 0 0 0 0 -3.8138 -4.7749 2.4670 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 49 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03914344 > 16_S_15_20_17_19 > 17_S_16_8_19_18 > 47.0205 > 5.24836e-05 > 1 > 16_S_15_20_17_19 > 17_S_16_8_19_18 > 16_S_15_20_17_19 > 17_S_16_8_19_18 > ZINC03914344-2694 $$$$ ZINC03914942 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.5682 4.3305 -0.8861 C 0 0 0 0 0 0 0.3036 3.2258 -1.7175 C 0 0 0 0 0 0 0.1659 1.9398 -1.1585 C 0 0 0 0 0 0 0.2927 1.7462 0.2359 C 0 0 0 0 0 0 0.5615 2.8615 1.0606 C 0 0 0 0 0 0 0.6994 4.1479 0.5033 C 0 0 0 0 0 0 0.1172 0.3938 0.8277 C 0 0 0 0 0 0 0.9883 -0.2702 1.4792 N 0 0 0 0 0 0 2.2246 0.4478 1.5249 O 0 0 0 0 0 0 -1.2731 -0.2168 0.6535 C 0 0 0 0 0 0 -1.9594 -0.4643 2.0132 C 0 0 0 0 0 0 -3.3344 -1.1296 1.8409 C 0 0 0 0 0 0 -2.6142 -2.1791 -0.2637 C 0 0 0 0 0 0 -1.2223 -1.5366 -0.1439 C 0 0 0 0 0 0 -4.5060 -3.1579 0.9943 C 0 0 0 0 0 0 -4.8510 -3.8892 2.3088 C 0 0 0 0 0 0 -6.1543 -4.7263 2.2533 C 0 0 1 0 0 0 -6.9877 -4.0731 1.9887 H 0 0 0 0 0 0 -6.0664 -5.8359 1.1823 C 0 0 0 0 0 0 -7.0537 -6.9716 1.4596 C 0 0 0 0 0 0 -6.7415 -7.5556 2.7133 O 0 0 0 0 0 0 -6.7611 -6.6896 3.7791 C 0 0 0 0 0 0 -6.5159 -5.3001 3.6245 C 0 0 0 0 0 0 -6.6284 -4.4531 4.7517 C 0 0 0 0 0 0 -6.9234 -4.9864 6.0209 C 0 0 0 0 0 0 -7.1154 -6.3711 6.1750 C 0 0 0 0 0 0 -7.0360 -7.2181 5.0547 C 0 0 0 0 0 0 0.6811 5.3167 -1.3146 H 0 0 0 0 0 0 0.2153 3.3669 -2.7855 H 0 0 0 0 0 0 -0.0242 1.1002 -1.8105 H 0 0 0 0 0 0 0.6762 2.7270 2.1269 H 0 0 0 0 0 0 0.9142 4.9939 1.1410 H 0 0 0 0 0 0 2.8014 -0.1449 1.9877 H 0 0 0 0 0 0 -1.8872 0.4935 0.0963 H 0 0 0 0 0 0 -1.3296 -1.0900 2.6493 H 0 0 0 0 0 0 -2.0728 0.4821 2.5462 H 0 0 0 0 0 0 -4.0165 -0.4475 1.3292 H 0 0 0 0 0 0 -3.7581 -1.3061 2.8297 H 0 0 0 0 0 0 -3.2683 -1.5467 -0.8676 H 0 0 0 0 0 0 -2.5171 -3.1271 -0.7963 H 0 0 0 0 0 0 -0.8151 -1.3521 -1.1401 H 0 0 0 0 0 0 -0.5356 -2.2401 0.3318 H 0 0 0 0 0 0 -5.3183 -2.4906 0.6995 H 0 0 0 0 0 0 -4.4222 -3.9024 0.2015 H 0 0 0 0 0 0 -4.0284 -4.5442 2.6018 H 0 0 0 0 0 0 -4.9418 -3.1533 3.1049 H 0 0 0 0 0 0 -6.2332 -5.4311 0.1840 H 0 0 0 0 0 0 -5.0684 -6.2764 1.1827 H 0 0 0 0 0 0 -6.9805 -7.7384 0.6879 H 0 0 0 0 0 0 -8.0841 -6.6114 1.4579 H 0 0 0 0 0 0 -6.4964 -3.3861 4.6622 H 0 0 0 0 0 0 -7.0048 -4.3352 6.8799 H 0 0 0 0 0 0 -7.3399 -6.7840 7.1482 H 0 0 0 0 0 0 -7.2065 -8.2791 5.1693 H 0 0 0 0 0 0 -3.2243 -2.4038 1.0760 N 0 3 0 0 0 0 -2.5754 -2.9948 1.5798 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 55 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03914942 > 17_S_23_19_16_18 > 64.8246 > 7.61988e-05 > 1 > 17_S_23_19_16_18 > 17_S_23_19_16_18 > ZINC03914942-2695 $$$$ ZINC03916754 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.9372 -6.1032 4.7273 C 0 0 0 0 0 0 -6.3648 -6.3491 3.3615 C 0 0 0 0 0 0 -6.3416 -7.6427 2.7545 C 0 0 0 0 0 0 -5.7736 -7.6506 1.5086 C 0 0 0 0 0 0 -5.2532 -6.0609 1.0357 S 0 0 0 0 0 0 -5.8109 -5.3840 2.5474 C 0 0 0 0 0 0 -5.6294 -3.9502 2.7819 C 0 0 0 0 0 0 -6.5360 -3.0837 2.9971 N 0 0 0 0 0 0 -7.8271 -3.6892 2.8991 O 0 0 0 0 0 0 -4.1888 -3.4733 2.7851 C 0 0 0 0 0 0 -3.9135 -2.5124 1.6098 C 0 0 0 0 0 0 -2.1386 -1.5537 0.1874 C 0 0 0 0 0 0 -0.6451 -1.1930 0.1062 C 0 0 0 0 0 0 -0.2769 -0.2828 1.1844 N 0 0 0 0 0 0 -0.6429 -0.7195 2.5291 C 0 0 0 0 0 0 -2.1340 -1.0894 2.6069 C 0 0 0 0 0 0 0.2634 0.9343 0.9315 C 0 0 0 0 0 0 1.4195 1.0060 0.1240 C 0 0 0 0 0 0 2.0202 2.2445 -0.1618 C 0 0 0 0 0 0 1.4637 3.4260 0.3554 C 0 0 0 0 0 0 0.3050 3.3692 1.1516 C 0 0 0 0 0 0 -0.3144 2.1274 1.4473 C 0 0 0 0 0 0 -1.4761 2.0247 2.1910 O 0 0 0 0 0 0 -2.0362 3.2117 2.7371 C 0 0 0 0 0 0 -7.9622 -5.7377 4.6603 H 0 0 0 0 0 0 -6.9551 -7.0157 5.3238 H 0 0 0 0 0 0 -6.3596 -5.3641 5.2821 H 0 0 0 0 0 0 -6.7435 -8.5169 3.2486 H 0 0 0 0 0 0 -5.6439 -8.4913 0.8400 H 0 0 0 0 0 0 -8.4147 -2.9780 3.1171 H 0 0 0 0 0 0 -3.5194 -4.3339 2.7460 H 0 0 0 0 0 0 -4.0091 -2.9891 3.7448 H 0 0 0 0 0 0 -4.5724 -1.6423 1.6581 H 0 0 0 0 0 0 -4.1705 -3.0319 0.6841 H 0 0 0 0 0 0 -2.7403 -0.6719 -0.0433 H 0 0 0 0 0 0 -2.3680 -2.3001 -0.5749 H 0 0 0 0 0 0 -0.4340 -0.7411 -0.8656 H 0 0 0 0 0 0 -0.0250 -2.0888 0.1696 H 0 0 0 0 0 0 -0.0249 -1.5794 2.7926 H 0 0 0 0 0 0 -0.4045 0.0494 3.2669 H 0 0 0 0 0 0 -2.7454 -0.1909 2.5059 H 0 0 0 0 0 0 -2.3414 -1.4961 3.5964 H 0 0 0 0 0 0 1.8692 0.1065 -0.2698 H 0 0 0 0 0 0 2.9106 2.2880 -0.7731 H 0 0 0 0 0 0 1.9245 4.3798 0.1384 H 0 0 0 0 0 0 -0.0913 4.3040 1.5171 H 0 0 0 0 0 0 -2.3413 3.9070 1.9538 H 0 0 0 0 0 0 -2.9255 2.9585 3.3141 H 0 0 0 0 0 0 -1.3388 3.7099 3.4122 H 0 0 0 0 0 0 -2.4988 -2.0607 1.5392 N 0 3 0 0 0 0 -1.9080 -2.8666 1.6815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03916754 > 59.2328 > 5.76715e-05 > 1 > ZINC03916754-2696 $$$$ ZINC03918363 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.0530 14.8752 -0.3423 C 0 0 0 0 0 0 0.3389 14.2907 -0.0863 C 0 0 0 0 0 0 0.3074 12.8911 -0.3138 O 0 0 0 0 0 0 1.4342 12.1717 -0.1587 C 0 0 0 0 0 0 2.5091 12.6531 0.1993 O 0 0 0 0 0 0 1.2456 10.7195 -0.4536 C 0 0 0 0 0 0 2.3606 9.8539 -0.3898 C 0 0 0 0 0 0 2.2232 8.4814 -0.6701 C 0 0 0 0 0 0 0.9611 7.9516 -1.0092 C 0 0 0 0 0 0 -0.1565 8.8096 -1.0862 C 0 0 0 0 0 0 -0.0150 10.1832 -0.8093 C 0 0 0 0 0 0 0.8019 6.4627 -1.2623 C 0 0 0 0 0 0 0.9448 5.6506 0.0456 C 0 0 2 0 0 0 1.9746 5.8219 0.3664 H 0 0 0 0 0 0 0.8075 4.1385 -0.1329 C 0 0 0 0 0 0 -0.1450 3.5679 -1.0115 C 0 0 0 0 0 0 -0.2450 2.1684 -1.1388 C 0 0 0 0 0 0 0.6004 1.3255 -0.3932 C 0 0 0 0 0 0 1.5512 1.8866 0.4792 C 0 0 0 0 0 0 1.6560 3.2828 0.6036 C 0 0 0 0 0 0 2.3778 1.0968 1.2173 O 0 0 0 0 0 0 -1.3790 5.8814 0.9757 C 0 0 0 0 0 0 0.5574 5.9006 2.4927 C 0 0 0 0 0 0 -1.3712 14.6970 -1.3697 H 0 0 0 0 0 0 -1.7947 14.4330 0.3230 H 0 0 0 0 0 0 -1.0560 15.9526 -0.1756 H 0 0 0 0 0 0 0.6495 14.4933 0.9398 H 0 0 0 0 0 0 1.0698 14.7577 -0.7484 H 0 0 0 0 0 0 3.3360 10.2499 -0.1371 H 0 0 0 0 0 0 3.1010 7.8505 -0.6302 H 0 0 0 0 0 0 -1.1298 8.4347 -1.3719 H 0 0 0 0 0 0 -0.8825 10.8251 -0.8846 H 0 0 0 0 0 0 1.5610 6.1463 -1.9804 H 0 0 0 0 0 0 -0.1572 6.2894 -1.7496 H 0 0 0 0 0 0 -0.8121 4.1794 -1.6012 H 0 0 0 0 0 0 -0.9710 1.7345 -1.8128 H 0 0 0 0 0 0 0.5116 0.2534 -0.5006 H 0 0 0 0 0 0 2.4031 3.6826 1.2749 H 0 0 0 0 0 0 2.3055 0.1702 1.0358 H 0 0 0 0 0 0 -1.5798 4.8211 1.1396 H 0 0 0 0 0 0 -1.9688 6.4438 1.7011 H 0 0 0 0 0 0 -1.7488 6.1480 -0.0146 H 0 0 0 0 0 0 1.5943 6.2170 2.6180 H 0 0 0 0 0 0 -0.0343 6.4325 3.2394 H 0 0 0 0 0 0 0.4981 4.8346 2.7191 H 0 0 0 0 0 0 0.0651 6.1937 1.1239 N 0 3 0 0 0 0 0.1508 7.1980 1.0119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 46 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03918363 > 13_R_46_15_12_14 > 24.2457 > 8.12674e-05 > 1 > 13_R_46_15_12_14 > 13_R_46_15_12_14 > ZINC03918363-2697 $$$$ ZINC03918687 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.8692 0.8884 -0.3497 C 0 0 0 0 0 0 4.7336 0.4003 0.5681 C 0 0 2 0 0 0 4.5781 1.1789 1.3137 H 0 0 0 0 0 0 5.1549 -0.9155 1.2893 C 0 0 0 0 0 0 4.7495 -0.3315 3.6786 C 0 0 0 0 0 0 3.9880 -0.7011 4.9653 C 0 0 0 0 0 0 4.1683 -2.1097 5.2831 N 0 0 0 0 0 0 3.8276 -3.0410 4.2141 C 0 0 0 0 0 0 4.5450 -2.6782 2.8978 C 0 0 0 0 0 0 4.9361 -2.4952 6.3837 C 0 0 0 0 0 0 4.3360 -2.5562 7.5903 C 0 0 0 0 0 0 4.8849 -2.8337 8.9014 C 0 0 0 0 0 0 6.0714 -3.3735 9.2119 C 0 0 0 0 0 0 7.1088 -3.8123 8.3068 C 0 0 0 0 0 0 7.2648 -3.5358 7.0005 C 0 0 0 0 0 0 6.3815 -2.7679 6.1073 C 0 0 0 0 0 0 6.8543 -2.3700 5.0375 O 0 0 0 0 0 0 3.4974 0.2473 -0.2059 N 0 0 0 0 0 0 2.6505 1.2257 -0.6033 C 0 0 0 0 0 0 2.7983 2.5914 -0.2582 C 0 0 0 0 0 0 1.8687 3.5397 -0.7394 C 0 0 0 0 0 0 0.8032 3.1074 -1.5505 C 0 0 0 0 0 0 0.6921 1.7417 -1.8660 C 0 0 0 0 0 0 6.1078 0.1621 -1.1291 H 0 0 0 0 0 0 5.6221 1.8279 -0.8466 H 0 0 0 0 0 0 6.7873 1.0675 0.2135 H 0 0 0 0 0 0 5.0824 -1.7463 0.5841 H 0 0 0 0 0 0 6.2143 -0.8666 1.5551 H 0 0 0 0 0 0 5.8233 -0.3741 3.8689 H 0 0 0 0 0 0 4.5281 0.7072 3.4361 H 0 0 0 0 0 0 2.9212 -0.4948 4.8632 H 0 0 0 0 0 0 4.3373 -0.0802 5.7942 H 0 0 0 0 0 0 2.7447 -3.0310 4.0784 H 0 0 0 0 0 0 4.0810 -4.0625 4.5080 H 0 0 0 0 0 0 4.1485 -3.3054 2.0977 H 0 0 0 0 0 0 5.6031 -2.9315 2.9742 H 0 0 0 0 0 0 3.2790 -2.3309 7.6034 H 0 0 0 0 0 0 4.2584 -2.5657 9.7417 H 0 0 0 0 0 0 6.2842 -3.4857 10.2672 H 0 0 0 0 0 0 7.8866 -4.4169 8.7529 H 0 0 0 0 0 0 8.1472 -3.9379 6.5245 H 0 0 0 0 0 0 3.4525 -0.5813 -0.7854 H 0 0 0 0 0 0 3.6160 2.9542 0.3476 H 0 0 0 0 0 0 1.9713 4.5895 -0.4964 H 0 0 0 0 0 0 0.0799 3.8196 -1.9341 H 0 0 0 0 0 0 -0.0992 1.3377 -2.4902 H 0 0 0 0 0 0 4.4013 -1.2349 2.5402 N 0 3 0 0 0 0 3.4131 -1.1098 2.3798 H 0 0 0 0 0 0 1.6076 0.8643 -1.3857 N 0 3 0 0 0 0 1.4616 -0.1098 -1.6627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 47 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 49 2 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03918687 > 2_R_18_4_1_3 > 153.289 > 0.000120722 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03918687-2698 $$$$ ZINC03919823 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.5143 0.7638 4.8059 C 0 0 0 0 0 0 -7.3454 0.9497 4.0452 C 0 0 0 0 0 0 -6.6956 -0.1585 3.4670 C 0 0 0 0 0 0 -7.2077 -1.4623 3.6378 C 0 0 0 0 0 0 -8.3858 -1.6376 4.4045 C 0 0 0 0 0 0 -9.0347 -0.5305 4.9865 C 0 0 0 0 0 0 -8.9381 -3.0329 4.5957 C 0 0 0 0 0 0 -8.5100 -3.9665 3.4538 C 0 0 0 0 0 0 -7.0889 -3.7006 2.9682 C 0 0 0 0 0 0 -6.5200 -2.5367 3.0503 N 0 0 0 0 0 0 -6.4842 -4.8187 2.4129 N 0 0 0 0 0 0 -5.0588 -4.8709 2.1196 C 0 0 0 0 0 0 -4.6679 -3.9741 0.9184 C 0 0 0 0 0 0 -2.7820 -2.8166 -0.1742 C 0 0 0 0 0 0 -1.4337 -2.0825 0.0118 C 0 0 0 0 0 0 -1.4954 -1.0230 1.0255 N 0 0 0 0 0 0 -2.0862 -1.4617 2.2939 C 0 0 0 0 0 0 -3.4373 -2.1817 2.1038 C 0 0 0 0 0 0 -0.8405 0.1637 0.8938 C 0 0 0 0 0 0 -1.2367 1.3470 1.5646 C 0 0 0 0 0 0 -0.5055 2.5410 1.3799 C 0 0 0 0 0 0 0.6145 2.5369 0.5283 C 0 0 0 0 0 0 0.9776 1.3434 -0.1193 C 0 0 0 0 0 0 -9.0154 1.6127 5.2505 H 0 0 0 0 0 0 -6.9545 1.9473 3.9071 H 0 0 0 0 0 0 -5.8057 0.0068 2.8835 H 0 0 0 0 0 0 -9.9330 -0.6680 5.5722 H 0 0 0 0 0 0 -10.0255 -3.0058 4.6794 H 0 0 0 0 0 0 -8.5568 -3.4097 5.5455 H 0 0 0 0 0 0 -9.1780 -3.8013 2.6071 H 0 0 0 0 0 0 -8.6423 -5.0058 3.7573 H 0 0 0 0 0 0 -6.9835 -5.7023 2.3873 H 0 0 0 0 0 0 -4.7804 -5.9074 1.9201 H 0 0 0 0 0 0 -4.5300 -4.5950 3.0324 H 0 0 0 0 0 0 -5.4297 -3.2224 0.7011 H 0 0 0 0 0 0 -4.6358 -4.6072 0.0294 H 0 0 0 0 0 0 -3.4950 -2.1441 -0.6572 H 0 0 0 0 0 0 -2.6452 -3.6586 -0.8561 H 0 0 0 0 0 0 -1.1352 -1.6676 -0.9530 H 0 0 0 0 0 0 -0.6527 -2.7902 0.2957 H 0 0 0 0 0 0 -1.3763 -2.1319 2.7823 H 0 0 0 0 0 0 -2.2189 -0.6314 2.9875 H 0 0 0 0 0 0 -4.1878 -1.4596 1.7751 H 0 0 0 0 0 0 -3.7756 -2.5487 3.0736 H 0 0 0 0 0 0 -2.1022 1.3852 2.2104 H 0 0 0 0 0 0 -0.7992 3.4536 1.8825 H 0 0 0 0 0 0 1.1915 3.4429 0.3743 H 0 0 0 0 0 0 1.8316 1.2625 -0.7847 H 0 0 0 0 0 0 -3.3578 -3.2932 1.1123 N 0 3 0 0 0 0 -2.7339 -3.9978 1.4837 H 0 0 0 0 0 0 0.2452 0.2216 0.0847 N 0 3 0 0 0 0 0.5710 -0.6177 -0.3981 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 51 2 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03919823 > 99.7572 > 0.000130747 > 1 > ZINC03919823-2699 $$$$ ZINC03919861 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.1226 12.0284 3.2581 C 0 0 0 0 0 0 -4.5078 11.0074 4.1460 C 0 0 0 0 0 0 -4.1486 9.6719 3.8812 C 0 0 0 0 0 0 -3.4036 9.3385 2.7319 C 0 0 0 0 0 0 -3.0193 10.3738 1.8422 C 0 0 0 0 0 0 -3.3785 11.7102 2.1069 C 0 0 0 0 0 0 -3.0977 8.0065 2.5542 O 0 0 0 0 0 0 -2.3498 7.6337 1.4103 C 0 0 0 0 0 0 -2.1593 6.1134 1.4748 C 0 0 0 0 0 0 -1.3635 5.5599 0.2790 C 0 0 0 0 0 0 -0.9570 3.5200 -1.0563 C 0 0 0 0 0 0 -0.9914 1.9809 -1.0525 C 0 0 0 0 0 0 -0.0281 1.3919 -0.0068 C 0 0 0 0 0 0 -0.3314 2.0197 1.3697 C 0 0 0 0 0 0 -0.3136 3.5565 1.3171 C 0 0 0 0 0 0 -0.0901 -0.1506 0.0135 C 0 0 0 0 0 0 0.7825 -0.7698 1.0550 C 0 0 0 0 0 0 0.4830 -1.2235 2.3224 C 0 0 0 0 0 0 1.6419 -1.6892 2.9394 N 0 0 0 0 0 0 2.7046 -0.8277 0.0721 H 0 0 0 0 0 0 2.5922 -1.5430 2.0269 C 0 0 0 0 0 0 2.1423 -0.9982 0.8934 N 0 0 0 0 0 0 -4.3977 13.0542 3.4605 H 0 0 0 0 0 0 -5.0791 11.2485 5.0311 H 0 0 0 0 0 0 -4.4490 8.8950 4.5690 H 0 0 0 0 0 0 -2.4488 10.1755 0.9487 H 0 0 0 0 0 0 -3.0832 12.4956 1.4259 H 0 0 0 0 0 0 -1.3809 8.1363 1.4092 H 0 0 0 0 0 0 -2.8857 7.9108 0.5007 H 0 0 0 0 0 0 -3.1434 5.6442 1.5195 H 0 0 0 0 0 0 -1.6625 5.8794 2.4166 H 0 0 0 0 0 0 -0.3671 6.0050 0.2419 H 0 0 0 0 0 0 -1.8725 5.8776 -0.6332 H 0 0 0 0 0 0 0.0229 3.8706 -1.3872 H 0 0 0 0 0 0 -1.6824 3.8869 -1.7849 H 0 0 0 0 0 0 -0.7307 1.6084 -2.0452 H 0 0 0 0 0 0 -2.0081 1.6330 -0.8601 H 0 0 0 0 0 0 0.9904 1.6715 -0.2836 H 0 0 0 0 0 0 -1.2977 1.6675 1.7352 H 0 0 0 0 0 0 0.4041 1.6882 2.1055 H 0 0 0 0 0 0 0.6970 3.9078 1.0991 H 0 0 0 0 0 0 -0.5671 3.9385 2.3064 H 0 0 0 0 0 0 -1.1177 -0.4771 0.1827 H 0 0 0 0 0 0 0.1832 -0.5463 -0.9661 H 0 0 0 0 0 0 -0.4646 -1.2365 2.8425 H 0 0 0 0 0 0 3.6212 -1.8330 2.1884 H 0 0 0 0 0 0 -1.2613 4.0744 0.2914 N 0 3 0 0 0 0 -2.1780 3.7252 0.5376 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 21 22 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03919861 > 50.2504 > 7.87069e-05 > 1 > ZINC03919861-2700 $$$$ ZINC03919861 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.1561 12.1200 3.1592 C 0 0 0 0 0 0 -4.6272 11.1027 4.0089 C 0 0 0 0 0 0 -4.2793 9.7610 3.7607 C 0 0 0 0 0 0 -3.4601 9.4179 2.6660 C 0 0 0 0 0 0 -2.9895 10.4497 1.8143 C 0 0 0 0 0 0 -3.3376 11.7922 2.0626 C 0 0 0 0 0 0 -3.1712 8.0804 2.5004 O 0 0 0 0 0 0 -2.3538 7.6982 1.4090 C 0 0 0 0 0 0 -2.2096 6.1731 1.4804 C 0 0 0 0 0 0 -1.3309 5.5986 0.3548 C 0 0 0 0 0 0 -0.8472 3.5551 -0.9481 C 0 0 0 0 0 0 -0.9017 2.0131 -0.9626 C 0 0 0 0 0 0 -0.0629 1.3839 0.1697 C 0 0 0 0 0 0 -0.5134 2.0046 1.5093 C 0 0 0 0 0 0 -0.4703 3.5487 1.4830 C 0 0 0 0 0 0 -0.1649 -0.1643 0.1481 C 0 0 0 0 0 0 0.8191 -0.8553 1.0518 C 0 0 0 0 0 0 0.6773 -1.3746 2.3185 C 0 0 0 0 0 0 1.8809 -1.9392 2.6616 N 0 0 0 0 0 0 2.0775 -2.4251 3.5350 H 0 0 0 0 0 0 2.7582 -1.7902 1.6632 C 0 0 0 0 0 0 -4.4232 13.1506 3.3487 H 0 0 0 0 0 0 -5.2565 11.3522 4.8515 H 0 0 0 0 0 0 -4.6473 8.9882 4.4195 H 0 0 0 0 0 0 -2.3607 10.2457 0.9624 H 0 0 0 0 0 0 -2.9775 12.5757 1.4111 H 0 0 0 0 0 0 -1.3751 8.1763 1.4814 H 0 0 0 0 0 0 -2.8163 7.9937 0.4655 H 0 0 0 0 0 0 -3.2074 5.7330 1.4409 H 0 0 0 0 0 0 -1.8006 5.9262 2.4602 H 0 0 0 0 0 0 -0.3215 6.0115 0.4092 H 0 0 0 0 0 0 -1.7469 5.9385 -0.5961 H 0 0 0 0 0 0 0.1655 3.8960 -1.1741 H 0 0 0 0 0 0 -1.4880 3.9403 -1.7443 H 0 0 0 0 0 0 -0.5486 1.6537 -1.9316 H 0 0 0 0 0 0 -1.9400 1.6836 -0.8856 H 0 0 0 0 0 0 0.9806 1.6541 -0.0046 H 0 0 0 0 0 0 -1.5245 1.6724 1.7530 H 0 0 0 0 0 0 0.1226 1.6461 2.3208 H 0 0 0 0 0 0 0.5630 3.8903 1.3921 H 0 0 0 0 0 0 -0.8334 3.9214 2.4415 H 0 0 0 0 0 0 -1.1740 -0.4818 0.4178 H 0 0 0 0 0 0 -0.0051 -0.5319 -0.8675 H 0 0 0 0 0 0 -0.1815 -1.4048 2.9829 H 0 0 0 0 0 0 3.7781 -2.1484 1.6442 H 0 0 0 0 0 0 -1.2816 4.1086 0.3639 N 0 3 0 0 0 0 -2.2374 3.8048 0.4997 H 0 0 0 0 0 0 2.1176 -1.1333 0.6858 N 0 3 0 0 0 0 2.5365 -0.9174 -0.2149 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 45 1 0 0 0 21 48 2 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03919861 > 143.564 > 5.33405e-05 > 1 > ZINC03919861-2701 $$$$ ZINC03921462 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.3174 5.7918 -1.1551 C 0 0 0 0 0 0 2.4833 5.0331 -0.9612 C 0 0 0 0 0 0 2.3885 3.7061 -0.5051 C 0 0 0 0 0 0 1.1287 3.1235 -0.2332 C 0 0 0 0 0 0 -0.0552 3.8920 -0.4242 C 0 0 0 0 0 0 0.0575 5.2250 -0.8907 C 0 0 0 0 0 0 -1.3271 3.3177 -0.1612 C 0 0 0 0 0 0 -1.3846 1.9853 0.2941 C 0 0 0 0 0 0 -0.2165 1.2243 0.4821 C 0 0 0 0 0 0 1.0567 1.7804 0.2117 C 0 0 0 0 0 0 2.2377 1.0781 0.3678 O 0 0 0 0 0 0 2.1742 -0.3405 0.4511 C 0 0 0 0 0 0 3.6002 -0.8802 0.2424 C 0 0 0 0 0 0 5.9880 -0.4594 0.7044 C 0 0 0 0 0 0 7.0022 0.1508 1.6911 C 0 0 0 0 0 0 6.8144 -0.4437 2.9671 O 0 0 0 0 0 0 5.5259 -0.1965 3.5093 C 0 0 0 0 0 0 4.4630 -0.8189 2.5814 C 0 0 0 0 0 0 -2.5943 4.0477 -0.3497 C 0 0 0 0 0 0 -3.4813 3.7979 -1.4147 C 0 0 0 0 0 0 -4.6747 4.5402 -1.5146 C 0 0 0 0 0 0 -4.9613 5.5189 -0.5399 C 0 0 0 0 0 0 -4.0477 5.7330 0.5133 C 0 0 0 0 0 0 -4.2636 6.6488 1.4693 N 0 0 0 0 0 0 1.3915 6.8092 -1.5144 H 0 0 0 0 0 0 3.4502 5.4693 -1.1714 H 0 0 0 0 0 0 3.2993 3.1422 -0.3760 H 0 0 0 0 0 0 -0.8159 5.8364 -1.0623 H 0 0 0 0 0 0 -2.3451 1.5358 0.5048 H 0 0 0 0 0 0 -0.3339 0.2121 0.8394 H 0 0 0 0 0 0 1.7712 -0.6499 1.4160 H 0 0 0 0 0 0 1.5232 -0.7459 -0.3260 H 0 0 0 0 0 0 3.6070 -1.9700 0.3062 H 0 0 0 0 0 0 3.8970 -0.6355 -0.7793 H 0 0 0 0 0 0 6.2112 -1.5196 0.5666 H 0 0 0 0 0 0 6.1036 0.0146 -0.2721 H 0 0 0 0 0 0 6.8907 1.2345 1.7561 H 0 0 0 0 0 0 8.0213 -0.0445 1.3548 H 0 0 0 0 0 0 5.3657 0.8760 3.6332 H 0 0 0 0 0 0 5.4684 -0.6432 4.5027 H 0 0 0 0 0 0 3.4721 -0.6065 2.9836 H 0 0 0 0 0 0 4.5782 -1.9049 2.5818 H 0 0 0 0 0 0 -3.2424 3.0450 -2.1558 H 0 0 0 0 0 0 -5.3617 4.3609 -2.3307 H 0 0 0 0 0 0 -5.8797 6.0863 -0.6222 H 0 0 0 0 0 0 -5.0926 7.2288 1.4778 H 0 0 0 0 0 0 -3.6202 6.8190 2.2288 H 0 0 0 0 0 0 4.5911 -0.3008 1.1917 N 0 3 0 0 0 0 4.4012 0.6945 1.2178 H 0 0 0 0 0 0 -2.9164 4.9943 0.5631 N 0 3 0 0 0 0 -2.2408 5.1342 1.3171 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 50 2 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03921462 > 105.383 > 7.02841e-05 > 1 > ZINC03921462-2702 $$$$ ZINC03923050 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.5085 2.4769 -2.3747 C 0 0 0 0 0 0 -1.6582 3.6728 -1.6488 C 0 0 0 0 0 0 -1.2960 3.7222 -0.2896 C 0 0 0 0 0 0 -0.7821 2.5750 0.3513 C 0 0 0 0 0 0 -0.6331 1.3711 -0.3814 C 0 0 0 0 0 0 -0.9987 1.3278 -1.7425 C 0 0 0 0 0 0 -0.1244 0.1095 0.2924 C 0 0 0 0 0 0 0.5314 0.3906 1.6521 C 0 0 0 0 0 0 -0.3784 2.6593 1.8158 C 0 0 0 0 0 0 0.0852 1.3502 3.8819 C 0 0 0 0 0 0 -0.7612 2.2474 4.7395 C 0 0 0 0 0 0 -0.3115 3.2641 5.5548 C 0 0 0 0 0 0 -1.3868 3.8819 6.1699 N 0 0 0 0 0 0 -2.4436 3.2150 5.7393 C 0 0 0 0 0 0 -2.1624 2.2219 4.8807 N 0 0 0 0 0 0 -3.1912 1.4028 4.2419 C 0 0 0 0 0 0 -2.7723 -0.0262 3.9363 C 0 0 0 0 0 0 -2.9553 -0.5533 2.6391 C 0 0 0 0 0 0 -2.5858 -1.8837 2.3586 C 0 0 0 0 0 0 -2.0360 -2.6963 3.3712 C 0 0 0 0 0 0 -1.8711 -2.1771 4.6714 C 0 0 0 0 0 0 -2.2488 -0.8503 4.9562 C 0 0 0 0 0 0 -1.6419 -4.0647 3.0740 C 0 0 0 0 0 0 -1.3225 -5.1478 2.8339 N 0 0 0 0 0 0 -1.7860 2.4423 -3.4195 H 0 0 0 0 0 0 -2.0480 4.5541 -2.1401 H 0 0 0 0 0 0 -1.4104 4.6539 0.2478 H 0 0 0 0 0 0 -0.8954 0.4151 -2.3139 H 0 0 0 0 0 0 0.5885 -0.3912 -0.3658 H 0 0 0 0 0 0 -0.9653 -0.5747 0.4057 H 0 0 0 0 0 0 0.6813 -0.5542 2.1779 H 0 0 0 0 0 0 1.5201 0.8307 1.5066 H 0 0 0 0 0 0 0.5882 3.1620 1.8828 H 0 0 0 0 0 0 -1.1023 3.2900 2.3344 H 0 0 0 0 0 0 0.0754 0.3406 4.2927 H 0 0 0 0 0 0 1.1251 1.6768 3.9476 H 0 0 0 0 0 0 0.6978 3.6070 5.7389 H 0 0 0 0 0 0 -3.4494 3.4688 6.0461 H 0 0 0 0 0 0 -4.0622 1.3620 4.8998 H 0 0 0 0 0 0 -3.5189 1.9128 3.3347 H 0 0 0 0 0 0 -3.4084 0.0421 1.8566 H 0 0 0 0 0 0 -2.7441 -2.2917 1.3683 H 0 0 0 0 0 0 -1.4711 -2.8041 5.4581 H 0 0 0 0 0 0 -2.1387 -0.4722 5.9646 H 0 0 0 0 0 0 -0.3068 1.3180 2.4520 N 0 3 2 0 0 0 -1.2435 0.9383 2.4312 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 45 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 45 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 3 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03923050 > 45_R_10_9_8_46 > 40.3144 > 0.000148864 > 1 > 45_R_10_9_8_46 > 45_R_10_9_8_46 > ZINC03923050-2703 $$$$ ZINC03923050 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.6533 2.3249 -2.3229 C 0 0 0 0 0 0 -1.8201 3.5235 -1.6057 C 0 0 0 0 0 0 -1.3861 3.6121 -0.2698 C 0 0 0 0 0 0 -0.7833 2.4996 0.3555 C 0 0 0 0 0 0 -0.6155 1.2930 -0.3688 C 0 0 0 0 0 0 -1.0535 1.2117 -1.7062 C 0 0 0 0 0 0 -0.0089 0.0648 0.2877 C 0 0 0 0 0 0 0.6425 0.3744 1.6449 C 0 0 0 0 0 0 -0.3039 2.6172 1.7915 C 0 0 0 0 0 0 0.1609 1.3184 3.8840 C 0 0 0 0 0 0 -0.6505 2.2229 4.7976 C 0 0 0 0 0 0 -0.1691 3.1613 5.6869 C 0 0 0 0 0 0 -2.3752 3.1577 5.8871 C 0 0 0 0 0 0 -2.0355 2.2468 4.9572 N 0 0 0 0 0 0 -3.1113 1.5049 4.2591 C 0 0 0 0 0 0 -2.7569 0.0793 3.8731 C 0 0 0 0 0 0 -2.9710 -0.3626 2.5484 C 0 0 0 0 0 0 -2.6708 -1.6914 2.1894 C 0 0 0 0 0 0 -2.1566 -2.5877 3.1479 C 0 0 0 0 0 0 -1.9617 -2.1539 4.4747 C 0 0 0 0 0 0 -2.2729 -0.8295 4.8408 C 0 0 0 0 0 0 -1.8294 -3.9538 2.7686 C 0 0 0 0 0 0 -1.5611 -5.0334 2.4647 N 0 0 0 0 0 0 -1.9838 2.2613 -3.3514 H 0 0 0 0 0 0 -2.2755 4.3771 -2.0904 H 0 0 0 0 0 0 -1.5130 4.5498 0.2533 H 0 0 0 0 0 0 -0.9360 0.2978 -2.2739 H 0 0 0 0 0 0 0.7294 -0.3764 -0.3855 H 0 0 0 0 0 0 -0.7950 -0.6820 0.3984 H 0 0 0 0 0 0 0.8256 -0.5644 2.1714 H 0 0 0 0 0 0 1.6182 0.8402 1.4890 H 0 0 0 0 0 0 0.6713 3.1086 1.7950 H 0 0 0 0 0 0 -0.9947 3.2675 2.3290 H 0 0 0 0 0 0 0.1360 0.3059 4.2892 H 0 0 0 0 0 0 1.2065 1.6271 3.9484 H 0 0 0 0 0 0 0.8472 3.4668 5.9173 H 0 0 0 0 0 0 -3.3748 3.4016 6.2211 H 0 0 0 0 0 0 -3.9904 1.4644 4.9068 H 0 0 0 0 0 0 -3.3996 2.0840 3.3796 H 0 0 0 0 0 0 -3.4018 0.2915 1.7999 H 0 0 0 0 0 0 -2.8571 -2.0354 1.1790 H 0 0 0 0 0 0 -1.5965 -2.8514 5.2189 H 0 0 0 0 0 0 -2.1519 -0.5346 5.8748 H 0 0 0 0 0 0 -0.2215 1.2846 2.4439 N 0 3 2 0 0 0 -1.1450 0.8735 2.3844 H 0 0 0 0 0 0 -1.2437 3.7086 6.3339 N 0 3 0 0 0 0 -1.1924 4.4221 7.0606 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 44 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 44 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 12 36 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 46 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 3 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 M CHG 2 44 1 46 1 M END > ZINC03923050 > 44_R_10_9_8_45 > 132.09 > 0.000188428 > 1 > 44_R_10_9_8_45 > 44_R_10_9_8_45 > ZINC03923050-2704 $$$$ ZINC03923052 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.8811 -1.4702 2.3151 C 0 0 0 0 0 0 0.2564 -0.2328 2.6225 O 0 0 0 0 0 0 -0.3157 0.4967 1.6023 C 0 0 0 0 0 0 -0.2628 0.1147 0.2394 C 0 0 0 0 0 0 -0.8654 0.9095 -0.7553 C 0 0 0 0 0 0 -1.5301 2.1037 -0.3936 C 0 0 0 0 0 0 -1.5846 2.4861 0.9618 C 0 0 0 0 0 0 -0.9802 1.6899 1.9653 C 0 0 0 0 0 0 -0.9954 2.0110 3.3059 O 0 0 0 0 0 0 -1.7141 3.1586 3.7319 C 0 0 0 0 0 0 -2.2042 2.9780 -1.4411 C 0 0 0 0 0 0 -1.7137 1.2673 -3.1246 C 0 0 0 0 0 0 -0.7504 0.4946 -2.2116 C 0 0 0 0 0 0 -2.3161 3.5437 -3.8630 C 0 0 0 0 0 0 -2.2803 5.0225 -3.6009 C 0 0 0 0 0 0 -3.3632 5.8755 -3.5784 C 0 0 0 0 0 0 -2.9420 7.1598 -3.2800 N 0 0 0 0 0 0 -1.6296 7.0595 -3.1607 C 0 0 0 0 0 0 -1.1485 5.8183 -3.3353 N 0 0 0 0 0 0 0.2671 5.4842 -3.1847 C 0 0 0 0 0 0 0.7501 4.3304 -4.0485 C 0 0 0 0 0 0 1.4506 3.2541 -3.4612 C 0 0 0 0 0 0 1.9185 2.1943 -4.2632 C 0 0 0 0 0 0 1.6933 2.2043 -5.6550 C 0 0 0 0 0 0 1.0113 3.2879 -6.2448 C 0 0 0 0 0 0 0.5519 4.3535 -5.4462 C 0 0 0 0 0 0 2.1638 1.1004 -6.4772 C 0 0 0 0 0 0 2.5308 0.2192 -7.1265 N 0 0 0 0 0 0 1.2471 -1.9247 3.2358 H 0 0 0 0 0 0 0.1794 -2.1702 1.8597 H 0 0 0 0 0 0 1.7377 -1.3316 1.6545 H 0 0 0 0 0 0 0.2471 -0.7892 -0.0588 H 0 0 0 0 0 0 -2.1004 3.3973 1.2247 H 0 0 0 0 0 0 -1.2943 4.0722 3.3095 H 0 0 0 0 0 0 -2.7709 3.0883 3.4714 H 0 0 0 0 0 0 -1.6484 3.2389 4.8171 H 0 0 0 0 0 0 -2.0488 4.0227 -1.1672 H 0 0 0 0 0 0 -3.2802 2.7964 -1.4071 H 0 0 0 0 0 0 -1.4398 1.0879 -4.1660 H 0 0 0 0 0 0 -2.7313 0.8919 -2.9974 H 0 0 0 0 0 0 -0.9379 -0.5775 -2.3000 H 0 0 0 0 0 0 0.2821 0.6486 -2.5257 H 0 0 0 0 0 0 -1.8549 3.3340 -4.8281 H 0 0 0 0 0 0 -3.3565 3.2294 -3.9686 H 0 0 0 0 0 0 -4.4118 5.6654 -3.7410 H 0 0 0 0 0 0 -1.0060 7.9108 -2.9228 H 0 0 0 0 0 0 0.8612 6.3642 -3.4411 H 0 0 0 0 0 0 0.4600 5.2846 -2.1295 H 0 0 0 0 0 0 1.6660 3.2447 -2.4002 H 0 0 0 0 0 0 2.4725 1.3799 -3.8139 H 0 0 0 0 0 0 0.8569 3.3120 -7.3161 H 0 0 0 0 0 0 0.0517 5.1911 -5.9155 H 0 0 0 0 0 0 -1.6814 2.7168 -2.8080 N 0 3 1 0 0 0 -0.7058 2.9822 -2.8018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 53 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 53 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 3 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03923052 > 53_R_14_11_12_54 > 48.5929 > 5.70937e-05 > 1 > 53_R_14_11_12_54 > 53_R_14_11_12_54 > ZINC03923052-2705 $$$$ ZINC03923052 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.4978 -2.0636 0.6880 C 0 0 0 0 0 0 0.2112 -0.8227 1.3191 O 0 0 0 0 0 0 -0.4304 0.1694 0.6089 C 0 0 0 0 0 0 -0.8701 -0.0161 -0.7277 C 0 0 0 0 0 0 -1.4704 1.0325 -1.4534 C 0 0 0 0 0 0 -1.6468 2.2923 -0.8417 C 0 0 0 0 0 0 -1.2281 2.4795 0.4875 C 0 0 0 0 0 0 -0.6337 1.4381 1.2231 C 0 0 0 0 0 0 -0.2592 1.7827 2.5035 O 0 0 0 0 0 0 -0.2259 0.7761 3.5076 C 0 0 0 0 0 0 -2.2733 3.4490 -1.5963 C 0 0 0 0 0 0 -2.6448 1.9881 -3.5080 C 0 0 0 0 0 0 -1.8473 0.8155 -2.9100 C 0 0 0 0 0 0 -2.5951 4.4415 -3.8783 C 0 0 0 0 0 0 -2.1204 5.8191 -3.4552 C 0 0 0 0 0 0 -2.7807 6.7977 -2.7408 C 0 0 0 0 0 0 -0.7964 7.6225 -3.2945 C 0 0 0 0 0 0 -0.8904 6.3728 -3.7802 N 0 0 0 0 0 0 0.2068 5.7856 -4.5729 C 0 0 0 0 0 0 0.6884 4.4582 -4.0086 C 0 0 0 0 0 0 1.0696 4.3444 -2.6519 C 0 0 0 0 0 0 1.5450 3.1161 -2.1498 C 0 0 0 0 0 0 1.6620 1.9991 -3.0015 C 0 0 0 0 0 0 1.2905 2.1143 -4.3565 C 0 0 0 0 0 0 0.8027 3.3366 -4.8584 C 0 0 0 0 0 0 2.1528 0.7291 -2.4869 C 0 0 0 0 0 0 2.5305 -0.2822 -2.0807 N 0 0 0 0 0 0 1.0304 -2.7063 1.3892 H 0 0 0 0 0 0 -0.4148 -2.5845 0.3960 H 0 0 0 0 0 0 1.1381 -1.9332 -0.1850 H 0 0 0 0 0 0 -0.7250 -0.9637 -1.2258 H 0 0 0 0 0 0 -1.3596 3.4320 0.9809 H 0 0 0 0 0 0 -1.0536 0.0714 3.4138 H 0 0 0 0 0 0 0.7188 0.2319 3.4896 H 0 0 0 0 0 0 -0.3069 1.2458 4.4878 H 0 0 0 0 0 0 -1.8052 4.3690 -1.2447 H 0 0 0 0 0 0 -3.3334 3.5039 -1.3403 H 0 0 0 0 0 0 -2.6379 1.9035 -4.5963 H 0 0 0 0 0 0 -3.6898 1.9153 -3.1984 H 0 0 0 0 0 0 -2.4236 -0.1081 -2.9980 H 0 0 0 0 0 0 -0.9319 0.6483 -3.4777 H 0 0 0 0 0 0 -2.3202 4.2841 -4.9231 H 0 0 0 0 0 0 -3.6869 4.4360 -3.8535 H 0 0 0 0 0 0 -3.7750 6.8155 -2.3053 H 0 0 0 0 0 0 0.0395 8.3004 -3.4038 H 0 0 0 0 0 0 -0.1426 5.6728 -5.6011 H 0 0 0 0 0 0 1.0490 6.4807 -4.6021 H 0 0 0 0 0 0 1.0373 5.1965 -1.9862 H 0 0 0 0 0 0 1.8477 3.0312 -1.1125 H 0 0 0 0 0 0 1.4053 1.2645 -5.0188 H 0 0 0 0 0 0 0.5630 3.4077 -5.9121 H 0 0 0 0 0 0 -2.0898 3.2960 -3.0626 N 0 3 1 0 0 0 -1.0871 3.2309 -3.2049 H 0 0 0 0 0 0 -1.9436 7.8800 -2.6585 N 0 3 0 0 0 0 -2.1669 8.7647 -2.2033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 52 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 52 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 16 44 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 54 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03923052 > 52_R_14_11_12_53 > 132.439 > 0.000116903 > 1 > 52_R_14_11_12_53 > 52_R_14_11_12_53 > ZINC03923052-2706 $$$$ ZINC03926528 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 10.0959 5.1575 0.7468 C 0 0 0 0 0 0 8.6612 5.0447 1.2200 C 0 0 0 0 0 0 7.8831 6.2037 1.3978 C 0 0 0 0 0 0 6.5470 6.1072 1.8385 C 0 0 0 0 0 0 5.9817 4.8356 2.1113 C 0 0 0 0 0 0 6.7683 3.6690 1.9313 C 0 0 0 0 0 0 8.1022 3.7812 1.4873 C 0 0 0 0 0 0 6.2013 2.2875 2.2116 C 0 0 0 0 0 0 4.5985 4.7304 2.5818 C 0 0 0 0 0 0 4.1152 4.9944 3.8396 C 0 0 0 0 0 0 2.3966 4.7432 3.9598 S 0 0 0 0 0 0 2.3869 4.2817 2.2611 C 0 0 0 0 0 0 3.5920 4.3185 1.7010 N 0 0 0 0 0 0 1.2259 3.8895 1.5909 N 0 0 0 0 0 0 -0.0780 3.6848 2.2162 C 0 0 0 0 0 0 -0.1484 2.3313 2.9596 C 0 0 0 0 0 0 -1.6304 0.4384 3.4941 C 0 0 0 0 0 0 -2.2378 2.7031 4.2415 C 0 0 0 0 0 0 1.1739 3.6211 0.1488 C 0 0 0 0 0 0 0.8438 2.1748 -0.1751 C 0 0 0 0 0 0 1.8354 1.1795 -0.0848 C 0 0 0 0 0 0 1.4639 -0.1558 -0.3167 C 0 0 0 0 0 0 0.1247 -0.4414 -0.6315 C 0 0 0 0 0 0 -0.8296 0.5095 -0.7004 N 0 0 0 0 0 0 -0.4560 1.7928 -0.5537 C 0 0 0 0 0 0 5.7344 7.3810 2.0026 C 0 0 0 0 0 0 10.7671 5.2570 1.6001 H 0 0 0 0 0 0 10.3906 4.2745 0.1789 H 0 0 0 0 0 0 10.2271 6.0280 0.1033 H 0 0 0 0 0 0 8.3161 7.1721 1.1907 H 0 0 0 0 0 0 8.7040 2.8940 1.3505 H 0 0 0 0 0 0 5.3949 2.0624 1.5134 H 0 0 0 0 0 0 6.9630 1.5146 2.1061 H 0 0 0 0 0 0 5.8085 2.2331 3.2270 H 0 0 0 0 0 0 4.6842 5.3269 4.6949 H 0 0 0 0 0 0 -0.2725 4.5091 2.9039 H 0 0 0 0 0 0 -0.8629 3.7470 1.4611 H 0 0 0 0 0 0 0.3434 1.5662 2.3585 H 0 0 0 0 0 0 0.4145 2.3742 3.8937 H 0 0 0 0 0 0 -1.0872 0.1772 4.4041 H 0 0 0 0 0 0 -2.6681 0.1237 3.6173 H 0 0 0 0 0 0 -1.2131 -0.1454 2.6710 H 0 0 0 0 0 0 -2.2631 3.7591 3.9696 H 0 0 0 0 0 0 -3.2727 2.3777 4.3612 H 0 0 0 0 0 0 -1.7452 2.6163 5.2117 H 0 0 0 0 0 0 2.1280 3.8669 -0.3217 H 0 0 0 0 0 0 0.4454 4.2824 -0.3239 H 0 0 0 0 0 0 2.8529 1.4339 0.1781 H 0 0 0 0 0 0 2.1955 -0.9499 -0.2647 H 0 0 0 0 0 0 -0.1945 -1.4590 -0.8026 H 0 0 0 0 0 0 -1.2430 2.5279 -0.6371 H 0 0 0 0 0 0 5.5013 7.5523 3.0534 H 0 0 0 0 0 0 6.2779 8.2510 1.6330 H 0 0 0 0 0 0 4.7997 7.3132 1.4451 H 0 0 0 0 0 0 -1.5440 1.8917 3.2112 N 0 3 0 0 0 0 -2.0400 2.0218 2.3384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 55 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 55 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03926528 > -4.03646 > 0.000110256 > 1 > ZINC03926528-2707 $$$$ ZINC03926790 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.2132 13.2710 -7.6684 C 0 0 0 0 0 0 -3.5840 11.8403 -7.2608 C 0 0 0 0 0 0 -2.5186 11.1892 -6.3667 C 0 0 0 0 0 0 -2.8870 9.7563 -5.9568 C 0 0 0 0 0 0 -1.8247 9.1279 -5.0746 C 0 0 0 0 0 0 -1.8922 9.2759 -3.6724 C 0 0 0 0 0 0 -0.8974 8.7061 -2.8531 C 0 0 0 0 0 0 0.1662 7.9937 -3.4414 C 0 0 0 0 0 0 0.2397 7.8410 -4.8399 C 0 0 0 0 0 0 -0.7567 8.4114 -5.6566 C 0 0 0 0 0 0 1.4095 7.2344 -2.4005 S 0 0 0 0 0 0 1.4367 7.9471 -1.1128 O 0 0 0 0 0 0 2.6404 7.0693 -3.1890 O 0 0 0 0 0 0 0.7490 5.5998 -2.0901 C 0 0 0 0 0 0 0.9780 4.5648 -3.0129 C 0 0 0 0 0 0 0.4680 3.2787 -2.7538 C 0 0 0 0 0 0 -0.2673 3.0184 -1.5739 C 0 0 0 0 0 0 -0.5044 4.0675 -0.6503 C 0 0 0 0 0 0 0.0025 5.3585 -0.9214 C 0 0 0 0 0 0 -1.2735 3.8485 0.6417 C 0 0 0 0 0 0 -0.6001 2.8354 1.5830 C 0 0 0 0 0 0 -0.1788 0.9647 -0.0593 C 0 0 0 0 0 0 -0.7676 1.6047 -1.3287 C 0 0 0 0 0 0 -3.0984 13.9147 -6.7957 H 0 0 0 0 0 0 -2.2766 13.2938 -8.2266 H 0 0 0 0 0 0 -3.9857 13.7081 -8.3019 H 0 0 0 0 0 0 -3.7285 11.2384 -8.1590 H 0 0 0 0 0 0 -4.5431 11.8533 -6.7411 H 0 0 0 0 0 0 -2.3745 11.7965 -5.4718 H 0 0 0 0 0 0 -1.5610 11.1815 -6.8894 H 0 0 0 0 0 0 -3.0276 9.1377 -6.8444 H 0 0 0 0 0 0 -3.8411 9.7517 -5.4278 H 0 0 0 0 0 0 -2.7005 9.8361 -3.2237 H 0 0 0 0 0 0 -0.9369 8.8244 -1.7799 H 0 0 0 0 0 0 1.0654 7.2997 -5.2793 H 0 0 0 0 0 0 -0.6932 8.3070 -6.7308 H 0 0 0 0 0 0 1.5550 4.7627 -3.9060 H 0 0 0 0 0 0 0.6602 2.4946 -3.4736 H 0 0 0 0 0 0 -0.1536 6.1785 -0.2336 H 0 0 0 0 0 0 -1.3539 4.8040 1.1641 H 0 0 0 0 0 0 -2.2998 3.5594 0.4103 H 0 0 0 0 0 0 0.4675 3.0444 1.6784 H 0 0 0 0 0 0 -1.0247 2.9585 2.5808 H 0 0 0 0 0 0 -0.3323 -0.1142 -0.1158 H 0 0 0 0 0 0 0.9016 1.1167 -0.0138 H 0 0 0 0 0 0 -0.4943 0.9861 -2.1859 H 0 0 0 0 0 0 -1.8585 1.6031 -1.3087 H 0 0 0 0 0 0 -0.8306 1.4269 1.1878 N 0 3 0 0 0 0 -1.8257 1.2683 1.1136 H 0 0 0 0 0 0 -0.4796 0.8474 1.9387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 48 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03926790 > 53.0762 > 6.68613e-05 > 1 > ZINC03926790-2708 $$$$ ZINC03926791 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.3802 2.7852 8.7834 C 0 0 0 0 0 0 -3.0885 3.1871 7.4845 C 0 0 0 0 0 0 -2.3294 2.7220 6.2332 C 0 0 0 0 0 0 -3.0360 3.1229 4.9305 C 0 0 0 0 0 0 -2.2730 2.6563 3.7050 C 0 0 0 0 0 0 -2.5276 1.3805 3.1570 C 0 0 0 0 0 0 -1.8052 0.9384 2.0307 C 0 0 0 0 0 0 -0.8247 1.7736 1.4596 C 0 0 0 0 0 0 -0.5662 3.0484 2.0002 C 0 0 0 0 0 0 -1.2907 3.4884 3.1258 C 0 0 0 0 0 0 0.0675 1.2303 0.0054 S 0 0 0 0 0 0 0.0175 -0.2400 -0.0425 O 0 0 0 0 0 0 1.3555 1.9392 -0.0383 O 0 0 0 0 0 0 -0.9348 1.8469 -1.3444 C 0 0 0 0 0 0 -0.7796 3.1738 -1.7808 C 0 0 0 0 0 0 -1.5698 3.6523 -2.8429 C 0 0 0 0 0 0 -2.5147 2.8108 -3.4749 C 0 0 0 0 0 0 -2.6724 1.4754 -3.0287 C 0 0 0 0 0 0 -1.8817 1.0036 -1.9562 C 0 0 0 0 0 0 -3.6553 0.5189 -3.6811 C 0 0 0 0 0 0 -5.1184 0.9857 -3.6037 C 0 0 0 0 0 0 -4.8426 3.3530 -4.3922 C 0 0 0 0 0 0 -3.3236 3.3692 -4.6328 C 0 0 0 0 0 0 -6.9375 2.1334 -4.7892 C 0 0 0 0 0 0 -2.2787 1.7022 8.8611 H 0 0 0 0 0 0 -1.3815 3.2196 8.8409 H 0 0 0 0 0 0 -2.9396 3.1278 9.6545 H 0 0 0 0 0 0 -3.2060 4.2715 7.4620 H 0 0 0 0 0 0 -4.0956 2.7679 7.4817 H 0 0 0 0 0 0 -2.2102 1.6379 6.2624 H 0 0 0 0 0 0 -1.3221 3.1412 6.2428 H 0 0 0 0 0 0 -3.1546 4.2066 4.8879 H 0 0 0 0 0 0 -4.0431 2.7044 4.9071 H 0 0 0 0 0 0 -3.2664 0.7332 3.6081 H 0 0 0 0 0 0 -1.9847 -0.0422 1.6138 H 0 0 0 0 0 0 0.1959 3.6750 1.5589 H 0 0 0 0 0 0 -1.0807 4.4599 3.5511 H 0 0 0 0 0 0 -0.0429 3.8092 -1.3082 H 0 0 0 0 0 0 -1.4246 4.6718 -3.1734 H 0 0 0 0 0 0 -1.9681 -0.0143 -1.6009 H 0 0 0 0 0 0 -3.5767 -0.4493 -3.1823 H 0 0 0 0 0 0 -3.3505 0.3347 -4.7124 H 0 0 0 0 0 0 -5.3655 1.3214 -2.5944 H 0 0 0 0 0 0 -5.7404 0.1082 -3.7903 H 0 0 0 0 0 0 -5.0822 3.7401 -3.3997 H 0 0 0 0 0 0 -5.2826 4.0546 -5.1035 H 0 0 0 0 0 0 -3.0141 4.4023 -4.8030 H 0 0 0 0 0 0 -3.0601 2.8369 -5.5480 H 0 0 0 0 0 0 -7.1890 2.8233 -5.5966 H 0 0 0 0 0 0 -7.3813 1.1697 -5.0453 H 0 0 0 0 0 0 -7.4179 2.4932 -3.8773 H 0 0 0 0 0 0 -5.4673 2.0210 -4.6133 N 0 3 2 0 0 0 -5.1112 1.6845 -5.4980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 52 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03926791 > 52_S_21_22_24_53 > 62.2572 > 6.43015e-05 > 1 > 52_S_21_22_24_53 > 52_S_21_22_24_53 > ZINC03926791-2709 $$$$ ZINC03926814 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -12.3234 6.7261 -2.8872 C 0 0 0 0 0 0 -10.9604 7.4240 -2.8034 C 0 0 0 0 0 0 -9.8973 6.4771 -2.5336 N 0 0 2 0 0 0 -9.2264 5.8389 -3.5476 N 0 0 0 0 0 0 -8.4057 5.0660 -2.8470 C 0 0 0 0 0 0 -7.4509 4.1652 -3.3460 C 0 0 0 0 0 0 -6.6737 3.4382 -2.4148 C 0 0 0 0 0 0 -6.8628 3.6200 -1.0183 C 0 0 0 0 0 0 -7.8369 4.5336 -0.5461 C 0 0 0 0 0 0 -8.5913 5.2426 -1.4947 C 0 0 0 0 0 0 -9.5385 6.1392 -1.2506 N 0 0 0 0 0 0 -6.0124 2.8534 -0.0298 C 0 0 0 0 0 0 -3.8165 2.9904 1.1624 C 0 0 2 0 0 0 -3.6853 1.9510 0.8605 H 0 0 0 0 0 0 -4.2940 2.9444 2.6294 C 0 0 0 0 0 0 -2.4866 3.7119 0.9426 C 0 0 0 0 0 0 -2.0564 4.6949 1.8684 C 0 0 0 0 0 0 -0.8582 5.4010 1.6701 C 0 0 0 0 0 0 -0.0727 5.1455 0.5364 C 0 0 0 0 0 0 -0.4818 4.1813 -0.4030 C 0 0 0 0 0 0 -1.6881 3.4521 -0.2114 C 0 0 0 0 0 0 -2.0528 2.4933 -1.1941 C 0 0 0 0 0 0 -1.2436 2.2725 -2.3249 C 0 0 0 0 0 0 -0.0561 3.0025 -2.4982 C 0 0 0 0 0 0 0.3238 3.9544 -1.5373 C 0 0 0 0 0 0 -12.3327 5.9813 -3.6837 H 0 0 0 0 0 0 -12.5624 6.2193 -1.9518 H 0 0 0 0 0 0 -13.1175 7.4442 -3.0917 H 0 0 0 0 0 0 -10.9663 8.1787 -2.0160 H 0 0 0 0 0 0 -10.7399 7.9415 -3.7379 H 0 0 0 0 0 0 -7.3240 4.0362 -4.4119 H 0 0 0 0 0 0 -5.9416 2.7377 -2.7925 H 0 0 0 0 0 0 -8.0187 4.6943 0.5071 H 0 0 0 0 0 0 -5.7318 1.8892 -0.4581 H 0 0 0 0 0 0 -6.5923 2.6486 0.8718 H 0 0 0 0 0 0 -5.1681 2.3037 2.7497 H 0 0 0 0 0 0 -3.5170 2.5305 3.2751 H 0 0 0 0 0 0 -4.5606 3.9268 3.0206 H 0 0 0 0 0 0 -2.6225 4.9339 2.7562 H 0 0 0 0 0 0 -0.5361 6.1426 2.3887 H 0 0 0 0 0 0 0.8476 5.6949 0.3921 H 0 0 0 0 0 0 -2.9394 1.8864 -1.1222 H 0 0 0 0 0 0 -1.5247 1.5338 -3.0630 H 0 0 0 0 0 0 0.5684 2.8298 -3.3641 H 0 0 0 0 0 0 1.2415 4.5090 -1.6772 H 0 0 0 0 0 0 -4.8106 3.6473 0.2891 N 0 3 0 0 0 0 -5.0815 4.5310 0.6952 H 0 0 0 0 0 0 -4.3414 3.8547 -0.5824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 46 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03926814 > 13_R_46_16_15_14 > 21.2565 > 9.23124e-05 > 1 > 3_S_4_11_2 > 13_R_46_16_15_14 > 3_S_4_11_2 > 13_R_46_16_15_14 > ZINC03926814-2710 $$$$ ZINC03926973 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.8650 -5.0132 0.6135 C 0 0 0 0 0 0 -1.1375 -4.2573 1.7701 C 0 0 0 0 0 0 -1.3504 -2.8685 1.6709 C 0 0 0 0 0 0 -1.2925 -2.2312 0.4137 C 0 0 0 0 0 0 -1.0175 -2.9907 -0.7428 C 0 0 0 0 0 0 -0.8048 -4.3795 -0.6427 C 0 0 0 0 0 0 -1.5171 -0.7354 0.3072 C 0 0 0 0 0 0 -0.2065 0.0504 0.4537 C 0 0 0 0 0 0 -0.4121 1.5694 0.3470 C 0 0 0 0 0 0 0.9030 2.3574 0.4994 C 0 0 0 0 0 0 0.7272 3.8725 0.3546 C 0 0 0 0 0 0 -0.3927 4.3747 0.4160 O 0 0 0 0 0 0 1.8596 4.5779 0.1891 N 0 0 0 0 0 0 2.0030 5.9811 0.0131 C 0 0 0 0 0 0 1.0097 6.7830 -0.5958 C 0 0 0 0 0 0 1.2150 8.1646 -0.7597 C 0 0 0 0 0 0 2.4132 8.7582 -0.3239 C 0 0 0 0 0 0 3.4210 7.9694 0.2736 C 0 0 0 0 0 0 3.2113 6.5809 0.4298 C 0 0 0 0 0 0 4.7161 8.6040 0.7584 C 0 0 0 0 0 0 4.4667 9.6132 1.8966 C 0 0 0 0 0 0 5.7791 10.2667 2.3649 C 0 0 0 0 0 0 6.7878 9.9407 0.1307 C 0 0 0 0 0 0 5.4968 9.2803 -0.3861 C 0 0 0 0 0 0 -0.7038 -6.0788 0.6897 H 0 0 0 0 0 0 -1.1850 -4.7436 2.7337 H 0 0 0 0 0 0 -1.5589 -2.2955 2.5628 H 0 0 0 0 0 0 -0.9698 -2.5119 -1.7102 H 0 0 0 0 0 0 -0.5971 -4.9596 -1.5302 H 0 0 0 0 0 0 -2.2300 -0.4265 1.0730 H 0 0 0 0 0 0 -1.9858 -0.5126 -0.6524 H 0 0 0 0 0 0 0.4963 -0.2792 -0.3128 H 0 0 0 0 0 0 0.2501 -0.1905 1.4147 H 0 0 0 0 0 0 -0.8715 1.8086 -0.6137 H 0 0 0 0 0 0 -1.1214 1.8928 1.1111 H 0 0 0 0 0 0 1.3409 2.1549 1.4772 H 0 0 0 0 0 0 1.6180 2.0142 -0.2491 H 0 0 0 0 0 0 2.7112 4.0449 0.2517 H 0 0 0 0 0 0 0.0819 6.3533 -0.9469 H 0 0 0 0 0 0 0.4442 8.7660 -1.2205 H 0 0 0 0 0 0 2.5408 9.8222 -0.4556 H 0 0 0 0 0 0 3.9742 5.9691 0.8887 H 0 0 0 0 0 0 5.3420 7.8029 1.1571 H 0 0 0 0 0 0 3.7666 10.3850 1.5727 H 0 0 0 0 0 0 3.9852 9.1078 2.7364 H 0 0 0 0 0 0 6.4237 9.5197 2.8324 H 0 0 0 0 0 0 5.5715 11.0208 3.1261 H 0 0 0 0 0 0 7.4819 9.1776 0.4886 H 0 0 0 0 0 0 7.2923 10.4652 -0.6827 H 0 0 0 0 0 0 5.7402 8.5409 -1.1519 H 0 0 0 0 0 0 4.8759 10.0287 -0.8809 H 0 0 0 0 0 0 6.4930 10.8945 1.2272 N 0 3 0 0 0 0 7.3610 11.2931 1.5614 H 0 0 0 0 0 0 5.9230 11.6453 0.8609 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 52 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03926973 > 35.9496 > 6.84958e-05 > 1 > ZINC03926973-2711 $$$$ ZINC03927104 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 1.2241 8.4053 0.2623 C 0 0 0 0 0 0 0.2540 7.3737 0.3700 O 0 0 0 0 0 0 0.6675 6.0686 0.2191 C 0 0 0 0 0 0 2.0113 5.6819 -0.0366 C 0 0 0 0 0 0 2.3531 4.3211 -0.1783 C 0 0 0 0 0 0 1.3418 3.3552 -0.0623 C 0 0 0 0 0 0 -0.0029 3.7104 0.1916 C 0 0 0 0 0 0 -0.3308 5.0761 0.3314 C 0 0 0 0 0 0 -0.8950 2.6053 0.2792 C 0 0 0 0 0 0 -0.0373 1.5590 0.0665 C 0 0 0 0 0 0 1.2628 1.9750 -0.1321 N 0 0 0 0 0 0 2.2115 0.9186 -0.3577 C 0 0 0 0 0 0 1.3280 -0.3234 -0.2954 C 0 0 0 0 0 0 1.7458 -1.6002 -0.4449 C 0 0 0 0 0 0 0.8884 -2.8604 -0.4224 C 0 0 0 0 0 0 0.7202 -3.4069 1.0036 C 0 0 0 0 0 0 -0.1796 -4.6545 1.0102 C 0 0 0 0 0 0 0.5453 -5.2137 -1.2878 C 0 0 0 0 0 0 1.4521 -3.9683 -1.3250 C 0 0 0 0 0 0 -0.4356 -6.9701 0.1440 C 0 0 0 0 0 0 -0.2482 -7.6848 1.4683 C 0 0 0 0 0 0 0.9284 -8.4282 1.7093 C 0 0 0 0 0 0 1.1120 -9.0773 2.9453 C 0 0 0 0 0 0 0.1221 -8.9894 3.9421 C 0 0 0 0 0 0 -1.0558 -8.2572 3.7024 C 0 0 0 0 0 0 -1.2433 -7.6074 2.4675 C 0 0 0 0 0 0 -0.0625 0.1173 -0.0134 C 0 0 0 0 0 0 -1.0563 -0.5909 0.1543 O 0 0 0 0 0 0 0.7389 9.3710 0.4041 H 0 0 0 0 0 0 1.9952 8.3091 1.0278 H 0 0 0 0 0 0 1.6903 8.4130 -0.7238 H 0 0 0 0 0 0 2.7981 6.4149 -0.1281 H 0 0 0 0 0 0 3.3751 4.0338 -0.3725 H 0 0 0 0 0 0 -1.3509 5.3720 0.5257 H 0 0 0 0 0 0 -1.9583 2.6430 0.4663 H 0 0 0 0 0 0 2.9669 0.9249 0.4286 H 0 0 0 0 0 0 2.6782 1.0416 -1.3354 H 0 0 0 0 0 0 2.8015 -1.7561 -0.6163 H 0 0 0 0 0 0 -0.0962 -2.6093 -0.8179 H 0 0 0 0 0 0 1.6934 -3.6387 1.4402 H 0 0 0 0 0 0 0.2764 -2.6420 1.6445 H 0 0 0 0 0 0 -1.1930 -4.3809 0.7091 H 0 0 0 0 0 0 -0.2486 -5.0273 2.0331 H 0 0 0 0 0 0 -0.4248 -4.9783 -1.7308 H 0 0 0 0 0 0 0.9887 -5.9968 -1.9055 H 0 0 0 0 0 0 1.5320 -3.6058 -2.3520 H 0 0 0 0 0 0 2.4655 -4.2314 -1.0158 H 0 0 0 0 0 0 -1.4933 -6.7704 -0.0392 H 0 0 0 0 0 0 -0.1091 -7.6484 -0.6468 H 0 0 0 0 0 0 1.6967 -8.5215 0.9546 H 0 0 0 0 0 0 2.0090 -9.6523 3.1319 H 0 0 0 0 0 0 0.2618 -9.4930 4.8892 H 0 0 0 0 0 0 -1.8178 -8.2021 4.4681 H 0 0 0 0 0 0 -2.1593 -7.0570 2.3019 H 0 0 0 0 0 0 0.3503 -5.7109 0.1021 N 0 3 0 0 0 0 1.2634 -5.9567 0.4583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 55 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03927104 > 62.326 > 8.42139e-05 > 1 > ZINC03927104-2712 $$$$ ZINC03927109 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -2.4135 0.9556 -0.4189 C 0 0 0 0 0 0 -1.1296 1.7365 -0.2169 C 0 0 0 0 0 0 0.1086 1.0576 -0.1482 C 0 0 0 0 0 0 1.3145 1.7677 0.0396 C 0 0 0 0 0 0 1.2997 3.1713 0.1617 C 0 0 0 0 0 0 0.0667 3.8396 0.0926 C 0 0 0 0 0 0 -1.1551 3.1472 -0.0953 C 0 0 0 0 0 0 -2.3001 3.9951 -0.1401 C 0 0 0 0 0 0 -1.7267 5.2268 0.0290 C 0 0 0 0 0 0 -0.3566 5.1555 0.1643 N 0 0 0 0 0 0 0.3042 6.4195 0.3419 C 0 0 0 0 0 0 -0.8662 7.3975 0.3213 C 0 0 0 0 0 0 -0.7774 8.7402 0.4487 C 0 0 0 0 0 0 -1.9245 9.7437 0.4663 C 0 0 0 0 0 0 -2.2890 10.2130 -0.9504 C 0 0 0 0 0 0 -3.4720 11.1956 -0.9154 C 0 0 0 0 0 0 -2.8076 11.9462 1.3459 C 0 0 0 0 0 0 -1.6168 10.9682 1.3413 C 0 0 0 0 0 0 -4.2599 13.3843 -0.0396 C 0 0 0 0 0 0 -4.3174 14.1066 -1.3717 C 0 0 0 0 0 0 -3.3761 15.1171 -1.6684 C 0 0 0 0 0 0 -3.4168 15.7761 -2.9121 C 0 0 0 0 0 0 -4.3975 15.4315 -3.8612 C 0 0 0 0 0 0 -5.3429 14.4315 -3.5658 C 0 0 0 0 0 0 -5.3059 13.7709 -2.3230 C 0 0 0 0 0 0 -2.1118 6.6162 0.1081 C 0 0 0 0 0 0 -3.2592 7.0485 -0.0118 O 0 0 0 0 0 0 -3.0921 1.1213 0.4180 H 0 0 0 0 0 0 -2.9098 1.2749 -1.3355 H 0 0 0 0 0 0 -2.2229 -0.1152 -0.4928 H 0 0 0 0 0 0 0.1410 -0.0189 -0.2395 H 0 0 0 0 0 0 2.2511 1.2306 0.0897 H 0 0 0 0 0 0 2.2202 3.7165 0.3054 H 0 0 0 0 0 0 -3.3275 3.6909 -0.2747 H 0 0 0 0 0 0 0.8323 6.4310 1.2958 H 0 0 0 0 0 0 0.9990 6.5929 -0.4804 H 0 0 0 0 0 0 0.2119 9.1588 0.5681 H 0 0 0 0 0 0 -2.7953 9.2579 0.9075 H 0 0 0 0 0 0 -1.4258 10.6757 -1.4324 H 0 0 0 0 0 0 -2.5555 9.3534 -1.5692 H 0 0 0 0 0 0 -4.3698 10.6808 -0.5669 H 0 0 0 0 0 0 -3.6784 11.5267 -1.9341 H 0 0 0 0 0 0 -3.6668 11.4807 1.8336 H 0 0 0 0 0 0 -2.5474 12.8227 1.9421 H 0 0 0 0 0 0 -1.4025 10.6496 2.3636 H 0 0 0 0 0 0 -0.7168 11.4731 0.9852 H 0 0 0 0 0 0 -5.2247 12.9290 0.1932 H 0 0 0 0 0 0 -4.0780 14.1324 0.7345 H 0 0 0 0 0 0 -2.6220 15.4085 -0.9507 H 0 0 0 0 0 0 -2.7014 16.5544 -3.1411 H 0 0 0 0 0 0 -4.4313 15.9422 -4.8141 H 0 0 0 0 0 0 -6.1010 14.1783 -4.2948 H 0 0 0 0 0 0 -6.0467 13.0113 -2.1141 H 0 0 0 0 0 0 -3.1830 12.3619 -0.0336 N 0 3 0 0 0 0 -2.3773 12.8236 -0.4321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03927109 > 60.0736 > 7.72789e-05 > 1 > ZINC03927109-2713 $$$$ ZINC03927119 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.7509 -8.7493 -1.8710 C 0 0 0 0 0 0 -1.3886 -7.8393 -0.8406 C 0 0 0 0 0 0 -2.7652 -7.5375 -0.9178 C 0 0 0 0 0 0 -3.3668 -6.7044 0.0473 C 0 0 0 0 0 0 -2.5924 -6.1669 1.0950 C 0 0 0 0 0 0 -1.2196 -6.4737 1.1733 C 0 0 0 0 0 0 -0.6134 -7.3039 0.2098 C 0 0 0 0 0 0 -0.2247 -5.7556 2.4779 S 0 0 0 0 0 0 0.9760 -6.5784 2.6823 O 0 0 0 0 0 0 -1.1013 -5.3794 3.5969 O 0 0 0 0 0 0 0.3299 -4.2347 1.8018 C 0 0 0 0 0 0 -0.1905 -2.9869 2.0027 C 0 0 0 0 0 0 0.5606 -2.0687 1.2720 N 0 0 0 0 0 0 1.5734 -2.7517 0.6044 C 0 0 0 0 0 0 1.4540 -4.1281 0.9264 C 0 0 0 0 0 0 2.4197 -4.9759 0.3431 C 0 0 0 0 0 0 3.3923 -4.4133 -0.5068 C 0 0 0 0 0 0 3.3898 -3.0266 -0.7482 C 0 0 0 0 0 0 2.4913 -2.1671 -0.2173 N 0 0 0 0 0 0 0.3669 -0.6309 1.2472 C 0 0 0 0 0 0 -0.0847 -0.1319 -0.1391 C 0 0 0 0 0 0 -0.3855 1.8781 -1.5594 C 0 0 0 0 0 0 -0.8494 -9.7913 -1.5644 H 0 0 0 0 0 0 -1.2294 -8.6333 -2.8440 H 0 0 0 0 0 0 0.3101 -8.5273 -1.9899 H 0 0 0 0 0 0 -3.3687 -7.9538 -1.7130 H 0 0 0 0 0 0 -4.4239 -6.4870 -0.0123 H 0 0 0 0 0 0 -3.0447 -5.5349 1.8456 H 0 0 0 0 0 0 0.4391 -7.5337 0.2933 H 0 0 0 0 0 0 -1.0255 -2.7098 2.6329 H 0 0 0 0 0 0 2.4219 -6.0357 0.5586 H 0 0 0 0 0 0 4.1503 -5.0404 -0.9595 H 0 0 0 0 0 0 4.1397 -2.5915 -1.3941 H 0 0 0 0 0 0 1.3210 -0.1791 1.5265 H 0 0 0 0 0 0 -0.3517 -0.3538 2.0202 H 0 0 0 0 0 0 -1.1153 -0.4404 -0.3246 H 0 0 0 0 0 0 0.5200 -0.5786 -0.9298 H 0 0 0 0 0 0 -0.2646 2.9623 -1.5800 H 0 0 0 0 0 0 0.2155 1.4591 -2.3686 H 0 0 0 0 0 0 -1.4345 1.6534 -1.7603 H 0 0 0 0 0 0 0.0352 1.3374 -0.2487 N 0 3 0 0 0 0 1.0061 1.5823 -0.1011 H 0 0 0 0 0 0 -0.5185 1.7714 0.4773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 41 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 M CHG 1 41 1 M END > ZINC03927119 > -1.45393 > 0.00010065 > 1 > ZINC03927119-2714 $$$$ ZINC03927121 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.8585 2.5639 -0.0440 C 0 0 0 0 0 0 -1.5076 2.5693 -0.6937 C 0 0 0 0 0 0 -0.3749 0.4325 -0.1202 C 0 0 0 0 0 0 -1.5757 -0.3483 0.4529 C 0 0 0 0 0 0 -1.4184 -1.7762 0.2465 N 0 0 0 0 0 0 -1.8550 -2.4671 -0.8782 C 0 0 0 0 0 0 -1.5369 -3.7853 -0.7398 C 0 0 0 0 0 0 -0.8911 -3.9838 0.5213 C 0 0 0 0 0 0 -0.8271 -2.6848 1.1234 C 0 0 0 0 0 0 -0.2357 -2.5372 2.3892 C 0 0 0 0 0 0 0.2853 -3.6859 3.0023 C 0 0 0 0 0 0 0.1900 -4.9197 2.3355 C 0 0 0 0 0 0 -0.3858 -5.0688 1.1178 N 0 0 0 0 0 0 0.7175 -6.0282 2.9568 O 0 0 0 0 0 0 0.6819 -7.2727 2.2656 C 0 0 0 0 0 0 -1.9110 -5.0609 -1.8859 S 0 0 0 0 0 0 -3.1732 -5.6520 -1.4166 O 0 0 0 0 0 0 -1.8654 -4.4052 -3.2035 O 0 0 0 0 0 0 -0.5803 -6.2758 -1.7628 C 0 0 0 0 0 0 -0.9289 -7.5513 -1.2691 C 0 0 0 0 0 0 0.0476 -8.5533 -1.1276 C 0 0 0 0 0 0 1.3832 -8.2797 -1.4701 C 0 0 0 0 0 0 1.7469 -7.0070 -1.9561 C 0 0 0 0 0 0 0.7680 -5.9870 -2.1139 C 0 0 0 0 0 0 1.1809 -4.7250 -2.6092 C 0 0 0 0 0 0 2.5288 -4.4852 -2.9386 C 0 0 0 0 0 0 3.4868 -5.5010 -2.7754 C 0 0 0 0 0 0 3.0956 -6.7594 -2.2852 C 0 0 0 0 0 0 1.2277 2.4702 -1.0671 H 0 0 0 0 0 0 0.7938 3.6272 0.1936 H 0 0 0 0 0 0 1.6044 2.1295 0.6241 H 0 0 0 0 0 0 -2.5010 2.1749 -0.4785 H 0 0 0 0 0 0 -1.5406 3.6393 -0.4805 H 0 0 0 0 0 0 -1.3209 2.4490 -1.7626 H 0 0 0 0 0 0 -0.2672 0.2349 -1.1889 H 0 0 0 0 0 0 0.5316 0.0459 0.3508 H 0 0 0 0 0 0 -1.6912 -0.1638 1.5222 H 0 0 0 0 0 0 -2.5125 -0.0469 -0.0175 H 0 0 0 0 0 0 -2.3695 -1.9994 -1.7072 H 0 0 0 0 0 0 -0.1812 -1.5830 2.8881 H 0 0 0 0 0 0 0.7525 -3.6460 3.9776 H 0 0 0 0 0 0 -0.3413 -7.5804 2.0452 H 0 0 0 0 0 0 1.2476 -7.2215 1.3345 H 0 0 0 0 0 0 1.1342 -8.0459 2.8860 H 0 0 0 0 0 0 -1.9540 -7.7613 -0.9994 H 0 0 0 0 0 0 -0.2282 -9.5295 -0.7544 H 0 0 0 0 0 0 2.1285 -9.0544 -1.3568 H 0 0 0 0 0 0 0.4788 -3.9215 -2.7608 H 0 0 0 0 0 0 2.8288 -3.5233 -3.3280 H 0 0 0 0 0 0 4.5208 -5.3204 -3.0331 H 0 0 0 0 0 0 3.8376 -7.5365 -2.1676 H 0 0 0 0 0 0 -0.4587 1.8996 0.1171 N 0 3 0 0 0 0 -0.7138 2.0257 1.0884 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 52 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 52 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03927121 > 34.7864 > 8.93354e-05 > 1 > ZINC03927121-2715 $$$$ ZINC03927123 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.4865 -3.0036 0.7775 C 0 0 0 0 0 0 -3.7174 -2.4530 2.8281 C 0 0 0 0 0 0 -2.9049 -0.6310 1.3838 C 0 0 0 0 0 0 -2.9721 -0.0229 -0.0315 C 0 0 0 0 0 0 -2.5657 1.3684 -0.0199 N 0 0 0 0 0 0 -3.4336 2.4555 -0.0544 C 0 0 0 0 0 0 -2.6995 3.6066 -0.0292 C 0 0 0 0 0 0 -1.3116 3.2631 0.0057 C 0 0 0 0 0 0 -1.2523 1.8362 0.0130 C 0 0 0 0 0 0 -0.0239 1.1481 0.0525 C 0 0 0 0 0 0 1.1802 1.8752 0.0860 C 0 0 0 0 0 0 1.1478 3.2814 0.0765 C 0 0 0 0 0 0 -0.0829 3.9658 0.0332 C 0 0 0 0 0 0 -3.2947 5.2639 -0.0343 S 0 0 0 0 0 0 -2.5548 5.9566 -1.0997 O 0 0 0 0 0 0 -4.7617 5.1608 -0.0933 O 0 0 0 0 0 0 -2.7885 5.9236 1.5690 C 0 0 0 0 0 0 -1.7888 6.9205 1.5551 C 0 0 0 0 0 0 -1.3017 7.4617 2.7578 C 0 0 0 0 0 0 -1.8092 7.0031 3.9853 C 0 0 0 0 0 0 -2.8066 6.0072 4.0157 C 0 0 0 0 0 0 -3.3135 5.4541 2.8067 C 0 0 0 0 0 0 -4.3190 4.4586 2.8929 C 0 0 0 0 0 0 -4.8072 4.0292 4.1419 C 0 0 0 0 0 0 -4.2948 4.5824 5.3280 C 0 0 0 0 0 0 -3.2957 5.5693 5.2638 C 0 0 0 0 0 0 -1.5009 -3.0096 1.2468 H 0 0 0 0 0 0 -2.8887 -4.0167 0.8348 H 0 0 0 0 0 0 -2.3547 -2.7765 -0.2808 H 0 0 0 0 0 0 -4.4579 -1.7896 3.2785 H 0 0 0 0 0 0 -4.1343 -3.4615 2.8472 H 0 0 0 0 0 0 -2.8284 -2.4446 3.4618 H 0 0 0 0 0 0 -1.8878 -0.5758 1.7776 H 0 0 0 0 0 0 -3.5172 -0.0121 2.0432 H 0 0 0 0 0 0 -3.9839 -0.0836 -0.4360 H 0 0 0 0 0 0 -2.3222 -0.5500 -0.7311 H 0 0 0 0 0 0 -4.5104 2.3639 -0.1053 H 0 0 0 0 0 0 0.0141 0.0716 0.0398 H 0 0 0 0 0 0 2.1324 1.3615 0.1066 H 0 0 0 0 0 0 2.0742 3.8414 0.0885 H 0 0 0 0 0 0 -0.0846 5.0463 0.0020 H 0 0 0 0 0 0 -1.3949 7.2775 0.6141 H 0 0 0 0 0 0 -0.5405 8.2292 2.7386 H 0 0 0 0 0 0 -1.4301 7.4256 4.9055 H 0 0 0 0 0 0 -4.7553 4.0170 2.0125 H 0 0 0 0 0 0 -5.5890 3.2853 4.1913 H 0 0 0 0 0 0 -4.6748 4.2615 6.2877 H 0 0 0 0 0 0 -2.9125 5.9958 6.1803 H 0 0 0 0 0 0 -3.3950 -2.0346 1.4415 N 0 3 0 0 0 0 -4.2708 -2.0578 0.9347 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 49 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03927123 > 62.6469 > 7.13536e-05 > 1 > ZINC03927123-2716 $$$$ ZINC03927127 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.5763 7.3042 2.8334 C 0 0 0 0 0 0 4.1137 6.3288 1.1877 C 0 0 0 0 0 0 1.8218 5.4060 1.4561 C 0 0 0 0 0 0 1.5773 4.9200 0.0135 C 0 0 0 0 0 0 0.6508 3.8046 -0.0144 N 0 0 0 0 0 0 1.0205 2.4646 -0.0742 C 0 0 0 0 0 0 -0.1072 1.6953 -0.1001 C 0 0 0 0 0 0 -1.2482 2.5582 -0.0583 C 0 0 0 0 0 0 -0.7412 3.8909 -0.0011 C 0 0 0 0 0 0 -1.6006 5.0037 0.0578 C 0 0 0 0 0 0 -2.9945 4.8093 0.0613 C 0 0 0 0 0 0 -3.5302 3.5006 -0.0003 C 0 0 0 0 0 0 -2.6539 2.4003 -0.0636 C 0 0 0 0 0 0 -4.8751 3.2128 -0.0046 O 0 0 0 0 0 0 -5.7988 4.2916 -0.0348 C 0 0 0 0 0 0 -0.1988 -0.0624 -0.1676 S 0 0 0 0 0 0 -1.2559 -0.3973 -1.1323 O 0 0 0 0 0 0 1.1884 -0.5124 -0.3666 O 0 0 0 0 0 0 -0.7242 -0.5406 1.4775 C 0 0 0 0 0 0 0.2366 -0.6796 2.4995 C 0 0 0 0 0 0 -0.1753 -1.0267 3.8023 C 0 0 0 0 0 0 -1.5434 -1.2277 4.0774 C 0 0 0 0 0 0 -2.5014 -1.0869 3.0528 C 0 0 0 0 0 0 -2.0924 -0.7425 1.7488 C 0 0 0 0 0 0 2.9143 6.6686 3.6541 H 0 0 0 0 0 0 3.1738 8.2175 2.8477 H 0 0 0 0 0 0 1.5429 7.5923 3.0344 H 0 0 0 0 0 0 4.2189 5.9427 0.1734 H 0 0 0 0 0 0 4.7140 7.2387 1.2423 H 0 0 0 0 0 0 4.5506 5.6003 1.8733 H 0 0 0 0 0 0 0.8533 5.6435 1.9013 H 0 0 0 0 0 0 2.2432 4.6010 2.0619 H 0 0 0 0 0 0 2.5028 4.5988 -0.4658 H 0 0 0 0 0 0 1.1659 5.7186 -0.6063 H 0 0 0 0 0 0 2.0471 2.1251 -0.1146 H 0 0 0 0 0 0 -1.2132 6.0083 0.0847 H 0 0 0 0 0 0 -3.6384 5.6757 0.1026 H 0 0 0 0 0 0 -3.0783 1.4100 -0.1389 H 0 0 0 0 0 0 -5.6547 4.9161 -0.9175 H 0 0 0 0 0 0 -6.8132 3.8947 -0.0751 H 0 0 0 0 0 0 -5.7220 4.9074 0.8621 H 0 0 0 0 0 0 1.2831 -0.5337 2.2741 H 0 0 0 0 0 0 0.5560 -1.1484 4.5888 H 0 0 0 0 0 0 -1.8594 -1.5008 5.0750 H 0 0 0 0 0 0 -3.5489 -1.2510 3.2648 H 0 0 0 0 0 0 -2.8199 -0.6455 0.9556 H 0 0 0 0 0 0 2.6955 6.6085 1.5281 N 0 3 0 0 0 0 2.3509 7.2607 0.8351 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03927127 > 49.9421 > 8.86748e-05 > 1 > ZINC03927127-2717 $$$$ ZINC03927129 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.5885 2.8456 2.1260 C 0 0 0 0 0 0 -3.9404 1.5340 2.4651 C 0 0 0 0 0 0 -3.2255 0.6894 1.6494 C 0 0 0 0 0 0 -2.7751 -0.4259 2.4312 C 0 0 0 0 0 0 -2.0055 -1.5954 2.2071 C 0 0 0 0 0 0 -1.7520 -2.5185 3.2401 C 0 0 0 0 0 0 -2.2664 -2.2997 4.5295 C 0 0 0 0 0 0 -3.0415 -1.1545 4.7840 C 0 0 0 0 0 0 -3.2874 -0.2306 3.7478 C 0 0 0 0 0 0 -4.0208 0.9540 3.7357 N 0 0 0 0 0 0 -4.7681 1.4677 4.8727 C 0 0 0 0 0 0 -6.2021 0.9003 4.8666 C 0 0 0 0 0 0 -8.5005 1.2175 5.6879 C 0 0 0 0 0 0 -6.6724 0.9581 7.3044 C 0 0 0 0 0 0 -2.8264 0.8566 -0.0717 S 0 0 0 0 0 0 -3.8328 1.7605 -0.6511 O 0 0 0 0 0 0 -2.6486 -0.4991 -0.6129 O 0 0 0 0 0 0 -1.2397 1.6874 -0.0599 C 0 0 0 0 0 0 -0.0572 0.9304 0.0616 C 0 0 0 0 0 0 1.1896 1.5863 0.1045 C 0 0 0 0 0 0 1.2481 2.9929 0.0291 C 0 0 0 0 0 0 0.0629 3.7471 -0.0901 C 0 0 0 0 0 0 -1.1857 3.0940 -0.1320 C 0 0 0 0 0 0 -5.6431 2.7102 1.8859 H 0 0 0 0 0 0 -4.5029 3.5709 2.9331 H 0 0 0 0 0 0 -4.1162 3.3113 1.2620 H 0 0 0 0 0 0 -1.6130 -1.8004 1.2209 H 0 0 0 0 0 0 -1.1619 -3.4033 3.0376 H 0 0 0 0 0 0 -2.0638 -3.0141 5.3167 H 0 0 0 0 0 0 -3.4246 -0.9971 5.7786 H 0 0 0 0 0 0 -4.2314 1.1930 5.7808 H 0 0 0 0 0 0 -4.7707 2.5563 4.8482 H 0 0 0 0 0 0 -6.6553 1.1450 3.9035 H 0 0 0 0 0 0 -6.1793 -0.1905 4.9191 H 0 0 0 0 0 0 -8.7358 0.1519 5.6536 H 0 0 0 0 0 0 -9.1197 1.6738 6.4623 H 0 0 0 0 0 0 -8.7992 1.6584 4.7351 H 0 0 0 0 0 0 -5.6506 1.2404 7.5593 H 0 0 0 0 0 0 -7.3194 1.3867 8.0719 H 0 0 0 0 0 0 -6.7496 -0.1287 7.3726 H 0 0 0 0 0 0 -0.1115 -0.1475 0.1127 H 0 0 0 0 0 0 2.1012 1.0113 0.1896 H 0 0 0 0 0 0 2.2060 3.4941 0.0557 H 0 0 0 0 0 0 0.1138 4.8249 -0.1559 H 0 0 0 0 0 0 -2.0987 3.6628 -0.2319 H 0 0 0 0 0 0 -7.0584 1.4428 5.9550 N 0 3 0 0 0 0 -6.9305 2.4465 5.9529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 46 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 46 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03927129 > 58.5269 > 6.64306e-05 > 1 > ZINC03927129-2718 $$$$ ZINC03927632 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.7542 -5.1433 4.3702 C 0 0 0 0 0 0 -3.9394 -2.9980 3.4251 C 0 0 0 0 0 0 -2.9369 -2.3673 2.4490 C 0 0 0 0 0 0 -3.0353 -0.8391 2.4007 C 0 0 0 0 0 0 -2.0649 -0.3905 1.4771 O 0 0 0 0 0 0 -2.1370 1.0092 1.4277 N 0 0 0 0 0 0 -1.2704 1.5224 0.6449 C 0 0 0 0 0 0 -1.1415 2.9786 0.4157 C 0 0 0 0 0 0 -2.1955 3.8670 0.7342 C 0 0 0 0 0 0 -2.0490 5.2538 0.5373 C 0 0 0 0 0 0 -0.8415 5.7666 0.0298 C 0 0 0 0 0 0 0.2157 4.8921 -0.2827 C 0 0 0 0 0 0 0.0706 3.5022 -0.1040 C 0 0 0 0 0 0 1.1489 2.7011 -0.4025 O 0 0 0 0 0 0 0.8653 1.3740 -0.8342 C 0 0 2 0 0 0 -0.2946 0.6918 -0.1605 C 0 0 1 0 0 0 -0.8261 -0.0566 -0.7448 H 0 0 0 0 0 0 1.1177 0.3646 0.2699 C 0 0 0 0 0 0 1.1504 1.1343 -2.2842 C 0 0 0 0 0 0 2.3455 0.5023 -2.6885 C 0 0 0 0 0 0 2.6075 0.2779 -4.0543 C 0 0 0 0 0 0 1.6756 0.6881 -5.0265 C 0 0 0 0 0 0 0.4843 1.3259 -4.6317 C 0 0 0 0 0 0 0.2248 1.5488 -3.2653 C 0 0 0 0 0 0 -4.6108 -6.2245 4.3393 H 0 0 0 0 0 0 -4.5983 -4.8139 5.3990 H 0 0 0 0 0 0 -5.7903 -4.9348 4.0972 H 0 0 0 0 0 0 -3.7741 -2.6028 4.4295 H 0 0 0 0 0 0 -4.9563 -2.7223 3.1382 H 0 0 0 0 0 0 -3.0954 -2.7549 1.4412 H 0 0 0 0 0 0 -1.9171 -2.6377 2.7281 H 0 0 0 0 0 0 -2.8454 -0.4081 3.3866 H 0 0 0 0 0 0 -4.0323 -0.5246 2.0836 H 0 0 0 0 0 0 -3.1250 3.4882 1.1343 H 0 0 0 0 0 0 -2.8599 5.9256 0.7814 H 0 0 0 0 0 0 -0.7224 6.8309 -0.1165 H 0 0 0 0 0 0 1.1454 5.2875 -0.6663 H 0 0 0 0 0 0 1.4367 0.7381 1.2409 H 0 0 0 0 0 0 1.5122 -0.6089 -0.0116 H 0 0 0 0 0 0 3.0708 0.1943 -1.9493 H 0 0 0 0 0 0 3.5268 -0.2027 -4.3574 H 0 0 0 0 0 0 1.8785 0.5213 -6.0748 H 0 0 0 0 0 0 -0.2267 1.6502 -5.3781 H 0 0 0 0 0 0 -0.6861 2.0489 -2.9695 H 0 0 0 0 0 0 -3.8138 -4.4723 3.4468 N 0 3 0 0 0 0 -3.9725 -4.8250 2.5120 H 0 0 0 0 0 0 -2.8691 -4.7130 3.7173 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03927632 > 15_S_14_19_16_18 > 16_S_15_7_18_17 > 39.6242 > 0.000104054 > 1 > 15_S_14_19_16_18 > 16_S_15_7_18_17 > 15_S_14_19_16_18 > 16_S_15_7_18_17 > ZINC03927632-2719 $$$$ ZINC03927635 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.6503 2.5295 -0.8670 C 0 0 0 0 0 0 0.5607 0.5094 -0.0669 C 0 0 0 0 0 0 1.2759 -0.0373 1.1677 C 0 0 0 0 0 0 0.4467 0.2768 2.2760 O 0 0 0 0 0 0 1.1256 -0.1234 3.4362 N 0 0 0 0 0 0 0.4036 -0.0782 4.4878 C 0 0 0 0 0 0 0.8988 -0.4447 5.8330 C 0 0 0 0 0 0 2.0535 -1.2409 5.9979 C 0 0 0 0 0 0 2.5397 -1.5637 7.2886 C 0 0 0 0 0 0 1.8665 -1.0726 8.4294 C 0 0 0 0 0 0 0.7136 -0.2679 8.2625 C 0 0 0 0 0 0 0.2233 0.0364 6.9797 C 0 0 0 0 0 0 -0.8864 0.8454 6.8890 O 0 0 0 0 0 0 -1.7410 0.6376 5.7698 C 0 0 2 0 0 0 -1.0539 0.3288 4.4662 C 0 0 1 0 0 0 -1.6085 -0.2873 3.7612 H 0 0 0 0 0 0 -1.5663 1.7276 4.7292 C 0 0 0 0 0 0 -3.0476 -0.0061 6.1119 C 0 0 0 0 0 0 -4.2084 0.7756 6.2931 C 0 0 0 0 0 0 -5.4371 0.1650 6.6125 C 0 0 0 0 0 0 -5.5117 -1.2333 6.7566 C 0 0 0 0 0 0 -4.3565 -2.0192 6.5858 C 0 0 0 0 0 0 -3.1292 -1.4065 6.2663 C 0 0 0 0 0 0 2.3890 -1.4133 9.6595 O 0 0 0 0 0 0 1.7239 -0.9610 10.8297 C 0 0 0 0 0 0 3.6578 -2.3400 7.5107 O 0 0 0 0 0 0 4.3473 -2.8847 6.3962 C 0 0 0 0 0 0 -1.5959 1.9918 -0.9563 H 0 0 0 0 0 0 -0.8773 3.5661 -0.6135 H 0 0 0 0 0 0 -0.1573 2.5211 -1.8405 H 0 0 0 0 0 0 -0.3484 -0.0691 -0.2417 H 0 0 0 0 0 0 1.1877 0.4079 -0.9543 H 0 0 0 0 0 0 1.4216 -1.1171 1.0837 H 0 0 0 0 0 0 2.2630 0.4195 1.2763 H 0 0 0 0 0 0 2.5610 -1.5996 5.1164 H 0 0 0 0 0 0 0.1783 0.1295 9.1110 H 0 0 0 0 0 0 -0.8269 2.5012 4.9271 H 0 0 0 0 0 0 -2.4532 2.0512 4.1892 H 0 0 0 0 0 0 -4.1585 1.8505 6.1971 H 0 0 0 0 0 0 -6.3219 0.7691 6.7552 H 0 0 0 0 0 0 -6.4528 -1.7020 7.0079 H 0 0 0 0 0 0 -4.4117 -3.0917 6.7080 H 0 0 0 0 0 0 -2.2451 -2.0165 6.1493 H 0 0 0 0 0 0 1.7106 0.1282 10.8855 H 0 0 0 0 0 0 0.7022 -1.3398 10.8803 H 0 0 0 0 0 0 2.2543 -1.3284 11.7082 H 0 0 0 0 0 0 5.1863 -3.4826 6.7523 H 0 0 0 0 0 0 3.7026 -3.5398 5.8089 H 0 0 0 0 0 0 4.7513 -2.1003 5.7551 H 0 0 0 0 0 0 0.2104 1.9237 0.1702 N 0 3 0 0 0 0 -0.2628 1.9347 1.0670 H 0 0 0 0 0 0 1.0614 2.4588 0.2713 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03927635 > 14_S_13_18_15_17 > 15_S_14_6_17_16 > 36.3542 > 9.72414e-05 > 1 > 14_S_13_18_15_17 > 15_S_14_6_17_16 > 14_S_13_18_15_17 > 15_S_14_6_17_16 > ZINC03927635-2720 $$$$ ZINC03927646 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 1.6001 0.8085 -5.1188 C 0 0 0 0 0 0 0.4097 1.4229 -4.6859 C 0 0 0 0 0 0 0.1812 1.6233 -3.3105 C 0 0 0 0 0 0 1.1369 1.2095 -2.3584 C 0 0 0 0 0 0 2.3307 0.6012 -2.8009 C 0 0 0 0 0 0 2.5619 0.3992 -4.1758 C 0 0 0 0 0 0 0.8846 1.4253 -0.8987 C 0 0 2 0 0 0 1.1761 0.4033 0.1842 C 0 0 0 0 0 0 -0.2502 0.7197 -0.2065 C 0 0 1 0 0 0 -0.7872 -0.0267 -0.7883 H 0 0 0 0 0 0 -1.2152 1.5268 0.6347 C 0 0 0 0 0 0 -2.0562 0.9921 1.4308 N 0 0 0 0 0 0 -1.9665 -0.4072 1.4574 O 0 0 0 0 0 0 -2.9079 -0.8814 2.3981 C 0 0 0 0 0 0 -2.7895 -2.4083 2.4216 C 0 0 0 0 0 0 -3.7626 -3.0650 3.4149 C 0 0 0 0 0 0 -2.3920 -5.1153 3.8500 C 0 0 0 0 0 0 -2.7253 -6.5200 4.3454 C 0 0 0 0 0 0 -4.1070 -6.3441 4.9677 C 0 0 0 0 0 0 -4.7668 -5.2329 4.1393 C 0 0 0 0 0 0 -1.1088 2.9877 0.4241 C 0 0 0 0 0 0 -2.1645 3.8587 0.7821 C 0 0 0 0 0 0 -2.0390 5.2499 0.6023 C 0 0 0 0 0 0 -0.8505 5.7843 0.0726 C 0 0 0 0 0 0 0.2084 4.9271 -0.2791 C 0 0 0 0 0 0 0.0838 3.5332 -0.1176 C 0 0 0 0 0 0 1.1635 2.7494 -0.4548 O 0 0 0 0 0 0 1.7792 0.6590 -6.1741 H 0 0 0 0 0 0 -0.3244 1.7465 -5.4098 H 0 0 0 0 0 0 -0.7294 2.1055 -2.9853 H 0 0 0 0 0 0 3.0786 0.2942 -2.0842 H 0 0 0 0 0 0 3.4803 -0.0633 -4.5081 H 0 0 0 0 0 0 1.5146 0.7667 1.1524 H 0 0 0 0 0 0 1.5748 -0.5613 -0.1211 H 0 0 0 0 0 0 -2.6987 -0.4630 3.3855 H 0 0 0 0 0 0 -3.9163 -0.5748 2.1107 H 0 0 0 0 0 0 -2.9691 -2.7849 1.4135 H 0 0 0 0 0 0 -1.7584 -2.6640 2.6691 H 0 0 0 0 0 0 -3.5769 -2.6982 4.4265 H 0 0 0 0 0 0 -4.7803 -2.7644 3.1579 H 0 0 0 0 0 0 -1.6403 -5.1231 3.0587 H 0 0 0 0 0 0 -1.9959 -4.5242 4.6787 H 0 0 0 0 0 0 -1.9884 -6.9072 5.0516 H 0 0 0 0 0 0 -2.7765 -7.2164 3.5062 H 0 0 0 0 0 0 -4.0032 -6.0200 6.0052 H 0 0 0 0 0 0 -4.6868 -7.2690 4.9738 H 0 0 0 0 0 0 -5.3205 -4.5522 4.7895 H 0 0 0 0 0 0 -5.4802 -5.6520 3.4275 H 0 0 0 0 0 0 -3.0793 3.4630 1.1995 H 0 0 0 0 0 0 -2.8512 5.9083 0.8766 H 0 0 0 0 0 0 -0.7474 6.8520 -0.0607 H 0 0 0 0 0 0 1.1237 5.3391 -0.6798 H 0 0 0 0 0 0 -3.6817 -4.5483 3.3893 N 0 3 0 0 0 0 -3.7920 -4.8370 2.4259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 9 1 0 0 0 7 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03927646 > 7_S_27_4_9_8 > 9_S_7_11_8_10 > 69.1586 > 8.17992e-05 > 1 > 7_S_27_4_9_8 > 9_S_7_11_8_10 > 7_S_27_4_9_8 > 9_S_7_11_8_10 > ZINC03927646-2721 $$$$ ZINC03927786 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.1931 -2.4497 1.3264 C 0 0 0 0 0 0 -0.1579 -2.7643 0.2285 C 0 0 2 0 0 0 -0.6650 -2.5619 -0.7146 H 0 0 0 0 0 0 0.1753 -4.2742 0.1952 C 0 0 0 0 0 0 2.3642 -3.8296 -0.8393 C 0 0 0 0 0 0 2.0804 -2.3166 -0.8315 C 0 0 0 0 0 0 1.1199 -1.8649 0.2986 C 0 0 2 0 0 0 1.8414 -2.0535 1.6626 C 0 0 0 0 0 0 0.7579 -0.3817 0.0507 C 0 0 0 0 0 0 1.1361 0.6496 0.9486 C 0 0 0 0 0 0 0.8240 1.9950 0.6782 C 0 0 0 0 0 0 0.1306 2.3396 -0.4940 C 0 0 0 0 0 0 -0.2652 1.3379 -1.3980 C 0 0 0 0 0 0 0.0488 -0.0083 -1.1194 C 0 0 0 0 0 0 -0.9767 1.6897 -2.6145 C 0 0 0 0 0 0 -0.6892 2.5083 -3.6702 C 0 0 0 0 0 0 -1.7564 2.4519 -4.5691 N 0 0 0 0 0 0 -2.8005 0.6213 -2.3319 H 0 0 0 0 0 0 -2.6837 1.6772 -4.0997 N 0 0 0 0 0 0 -2.2284 1.2062 -2.9209 N 0 0 0 0 0 0 1.3305 -6.0843 -1.0245 C 0 0 0 0 0 0 1.8405 -6.5081 -2.4139 C 0 0 0 0 0 0 1.9706 -8.0318 -2.5601 C 0 0 0 0 0 0 2.4712 -8.4095 -3.9386 C 0 0 0 0 0 0 1.5550 -8.6400 -4.9868 C 0 0 0 0 0 0 2.0221 -8.9797 -6.2713 C 0 0 0 0 0 0 3.4049 -9.0897 -6.5125 C 0 0 0 0 0 0 4.3215 -8.8614 -5.4685 C 0 0 0 0 0 0 3.8564 -8.5216 -4.1833 C 0 0 0 0 0 0 -1.4524 -1.3899 1.3416 H 0 0 0 0 0 0 -2.1210 -2.9997 1.1654 H 0 0 0 0 0 0 -0.8325 -2.7118 2.3213 H 0 0 0 0 0 0 0.5951 -4.6024 1.1473 H 0 0 0 0 0 0 -0.7542 -4.8326 0.0689 H 0 0 0 0 0 0 2.9354 -4.1191 0.0440 H 0 0 0 0 0 0 3.0025 -4.0495 -1.6952 H 0 0 0 0 0 0 1.6716 -2.0493 -1.8067 H 0 0 0 0 0 0 3.0202 -1.7653 -0.7587 H 0 0 0 0 0 0 1.2394 -1.6882 2.4956 H 0 0 0 0 0 0 2.0814 -3.0893 1.8917 H 0 0 0 0 0 0 2.7874 -1.5100 1.6901 H 0 0 0 0 0 0 1.6786 0.4521 1.8600 H 0 0 0 0 0 0 1.1225 2.7693 1.3710 H 0 0 0 0 0 0 -0.1021 3.3763 -0.6950 H 0 0 0 0 0 0 -0.2468 -0.7476 -1.8468 H 0 0 0 0 0 0 0.1858 3.1132 -3.8647 H 0 0 0 0 0 0 2.0185 -6.4171 -0.2446 H 0 0 0 0 0 0 0.3898 -6.6078 -0.8425 H 0 0 0 0 0 0 1.1641 -6.1404 -3.1875 H 0 0 0 0 0 0 2.8154 -6.0657 -2.6208 H 0 0 0 0 0 0 2.6569 -8.4335 -1.8126 H 0 0 0 0 0 0 1.0103 -8.5207 -2.3876 H 0 0 0 0 0 0 0.4909 -8.5641 -4.8163 H 0 0 0 0 0 0 1.3207 -9.1612 -7.0735 H 0 0 0 0 0 0 3.7625 -9.3546 -7.4977 H 0 0 0 0 0 0 5.3822 -8.9523 -5.6554 H 0 0 0 0 0 0 4.5719 -8.3540 -3.3913 H 0 0 0 0 0 0 1.1037 -4.6168 -0.9161 N 0 3 1 0 0 0 0.6350 -4.3381 -1.7678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 58 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 58 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 46 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03927786 > 2_S_4_7_1_3 > 7_R_9_2_6_8 > 58_R_4_5_21_59 > 52.1434 > 0.000104204 > 1 > 2_S_4_7_1_3 > 7_R_9_2_6_8 > 58_R_4_5_21_59 > 2_S_4_7_1_3 > 7_R_9_2_6_8 > 58_R_4_5_21_59 > ZINC03927786-2722 $$$$ ZINC03927792 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -12.7245 3.0696 5.5152 C 0 0 0 0 0 0 -12.4516 2.4405 4.1443 C 0 0 0 0 0 0 -10.9833 2.0271 3.9707 C 0 0 0 0 0 0 -10.7105 1.3971 2.5970 C 0 0 0 0 0 0 -9.2417 0.9828 2.4216 C 0 0 0 0 0 0 -8.9731 0.3518 1.0420 C 0 0 0 0 0 0 -7.4562 -1.1565 -0.1890 C 0 0 0 0 0 0 -6.0388 -1.7563 -0.2386 C 0 0 0 0 0 0 -4.9063 -0.7038 -0.3970 C 0 0 0 0 0 0 -5.1398 0.3772 0.6925 C 0 0 0 0 0 0 -6.5752 0.9353 0.7329 C 0 0 0 0 0 0 -4.9551 -0.0844 -1.8121 C 0 0 0 0 0 0 -3.5082 -1.3241 -0.2052 C 0 0 0 0 0 0 -3.3043 -2.7239 -0.1114 C 0 0 0 0 0 0 -2.0148 -3.2510 0.0851 C 0 0 0 0 0 0 -0.9064 -2.3929 0.1826 C 0 0 0 0 0 0 -1.0743 -1.0002 0.0659 C 0 0 0 0 0 0 -2.3718 -0.4805 -0.1329 C 0 0 0 0 0 0 0.0809 -0.1178 0.1573 C 0 0 0 0 0 0 1.2281 -0.1461 0.9008 C 0 0 0 0 0 0 1.9954 0.9723 0.5700 N 0 0 0 0 0 0 -0.3909 1.3386 -1.3295 H 0 0 0 0 0 0 1.3921 1.6596 -0.3480 N 0 0 0 0 0 0 0.2353 1.0172 -0.6083 N 0 0 0 0 0 0 -13.7733 3.3532 5.6109 H 0 0 0 0 0 0 -12.4971 2.3749 6.3245 H 0 0 0 0 0 0 -12.1262 3.9687 5.6670 H 0 0 0 0 0 0 -12.7319 3.1506 3.3649 H 0 0 0 0 0 0 -13.0994 1.5720 4.0162 H 0 0 0 0 0 0 -10.7138 1.3231 4.7598 H 0 0 0 0 0 0 -10.3463 2.9025 4.1085 H 0 0 0 0 0 0 -10.9898 2.1072 1.8165 H 0 0 0 0 0 0 -11.3590 0.5287 2.4681 H 0 0 0 0 0 0 -8.9784 0.2773 3.2118 H 0 0 0 0 0 0 -8.6185 1.8646 2.5726 H 0 0 0 0 0 0 -9.2033 1.0605 0.2437 H 0 0 0 0 0 0 -9.6676 -0.4814 0.9168 H 0 0 0 0 0 0 -7.7198 -0.7091 -1.1487 H 0 0 0 0 0 0 -8.1702 -1.9656 -0.0239 H 0 0 0 0 0 0 -5.9900 -2.4861 -1.0493 H 0 0 0 0 0 0 -5.8876 -2.3176 0.6856 H 0 0 0 0 0 0 -4.8999 -0.0460 1.6702 H 0 0 0 0 0 0 -4.4517 1.2132 0.5627 H 0 0 0 0 0 0 -6.7854 1.5046 -0.1742 H 0 0 0 0 0 0 -6.6425 1.6437 1.5588 H 0 0 0 0 0 0 -4.7642 -0.8423 -2.5740 H 0 0 0 0 0 0 -5.9118 0.3764 -2.0516 H 0 0 0 0 0 0 -4.1946 0.6868 -1.9409 H 0 0 0 0 0 0 -4.1139 -3.4325 -0.1875 H 0 0 0 0 0 0 -1.8710 -4.3199 0.1586 H 0 0 0 0 0 0 0.0795 -2.8112 0.3301 H 0 0 0 0 0 0 -2.4847 0.5890 -0.2167 H 0 0 0 0 0 0 1.5593 -0.8589 1.6432 H 0 0 0 0 0 0 -7.5794 -0.1491 0.8961 N 0 3 0 0 0 0 -7.3588 -0.6324 1.7568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 54 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 54 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 11 54 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 53 1 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03927792 > 47.28 > 7.9954e-05 > 1 > ZINC03927792-2723 $$$$ ZINC03928190 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.1234 -0.7113 -4.0008 C 0 0 0 0 0 0 1.9849 -0.0864 -3.0861 C 0 0 0 0 0 0 1.5231 0.2239 -1.7947 C 0 0 0 0 0 0 0.2053 -0.0913 -1.3868 C 0 0 0 0 0 0 -0.6533 -0.7395 -2.3110 C 0 0 0 0 0 0 -0.1867 -1.0383 -3.6115 C 0 0 0 0 0 0 -2.0445 -1.2001 -1.9383 C 0 0 0 0 0 0 -2.0070 -2.1422 -0.7418 C 0 0 0 0 0 0 -2.0210 -1.4321 0.5984 C 0 0 0 0 0 0 -2.8964 -1.9590 1.5769 C 0 0 0 0 0 0 -2.9988 -1.3802 2.8524 C 0 0 0 0 0 0 -2.2162 -0.2613 3.1701 C 0 0 0 0 0 0 -1.3393 0.2677 2.2078 C 0 0 0 0 0 0 -1.2256 -0.2928 0.9126 C 0 0 0 0 0 0 -0.2008 0.4070 0.0048 C 0 0 2 0 0 0 -0.3838 1.8216 -0.0269 O 0 0 0 0 0 0 -1.6115 2.2494 -0.6009 C 0 0 0 0 0 0 -1.3996 3.7256 -0.9526 C 0 0 0 0 0 0 -0.1690 3.4651 -3.1058 C 0 0 0 0 0 0 1.2203 3.5403 -3.7574 C 0 0 0 0 0 0 1.8221 4.9450 -3.6264 C 0 0 0 0 0 0 1.8504 5.3870 -2.1499 C 0 0 2 0 0 0 2.4992 4.7007 -1.6011 H 0 0 0 0 0 0 0.4362 5.2826 -1.5433 C 0 0 0 0 0 0 2.4415 6.8012 -1.9869 C 0 0 0 0 0 0 3.7983 6.7642 -2.3681 O 0 0 0 0 0 0 1.4736 -0.9622 -4.9928 H 0 0 0 0 0 0 3.0002 0.1489 -3.3743 H 0 0 0 0 0 0 2.1993 0.7122 -1.1072 H 0 0 0 0 0 0 -0.8241 -1.5479 -4.3212 H 0 0 0 0 0 0 -2.4655 -1.7476 -2.7830 H 0 0 0 0 0 0 -2.7223 -0.3659 -1.7642 H 0 0 0 0 0 0 -1.1516 -2.8177 -0.7971 H 0 0 0 0 0 0 -2.8891 -2.7816 -0.8000 H 0 0 0 0 0 0 -3.5031 -2.8272 1.3595 H 0 0 0 0 0 0 -3.6704 -1.8007 3.5880 H 0 0 0 0 0 0 -2.2808 0.1823 4.1537 H 0 0 0 0 0 0 -0.7330 1.1202 2.4784 H 0 0 0 0 0 0 0.7145 0.2815 0.5863 H 0 0 0 0 0 0 -1.8582 1.6914 -1.5018 H 0 0 0 0 0 0 -2.4387 2.1218 0.0992 H 0 0 0 0 0 0 -2.2417 4.1207 -1.5234 H 0 0 0 0 0 0 -1.3690 4.2844 -0.0157 H 0 0 0 0 0 0 -0.5283 2.4380 -3.1789 H 0 0 0 0 0 0 -0.8749 4.0855 -3.6614 H 0 0 0 0 0 0 1.8901 2.8136 -3.2956 H 0 0 0 0 0 0 1.1545 3.2612 -4.8105 H 0 0 0 0 0 0 2.8317 4.9487 -4.0420 H 0 0 0 0 0 0 1.2469 5.6558 -4.2220 H 0 0 0 0 0 0 -0.2345 6.0003 -2.0197 H 0 0 0 0 0 0 0.4843 5.5502 -0.4861 H 0 0 0 0 0 0 1.9050 7.5311 -2.5960 H 0 0 0 0 0 0 2.3812 7.1339 -0.9490 H 0 0 0 0 0 0 4.1801 7.6293 -2.2914 H 0 0 0 0 0 0 -0.1182 3.9084 -1.6849 N 0 3 1 0 0 0 0.5250 3.2822 -1.2110 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03928190 > 22_R_25_24_21_23 > 55_S_18_24_19_56 > 64.9424 > 7.20989e-05 > 1 > 15_ANS_4_14_16_39 > 22_R_25_24_21_23 > 55_S_18_24_19_56 > 15_ANS_4_14_16_39 > 22_R_25_24_21_23 > 55_S_18_24_19_56 > ZINC03928190-2724 $$$$ ZINC03928210 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 0.7313 6.0962 3.0678 C 0 0 0 0 0 0 1.2531 5.5242 1.8775 O 0 0 0 0 0 0 1.3553 6.3404 0.7705 C 0 0 0 0 0 0 0.5266 7.4748 0.5817 C 0 0 0 0 0 0 0.6686 8.2848 -0.5599 C 0 0 0 0 0 0 1.6393 7.9699 -1.5257 C 0 0 0 0 0 0 2.4624 6.8438 -1.3471 C 0 0 0 0 0 0 2.3285 6.0179 -0.2096 C 0 0 0 0 0 0 3.2207 4.8547 -0.0577 C 0 0 0 0 0 0 4.6224 5.0185 -0.0327 C 0 0 0 0 0 0 5.4733 3.9025 0.1132 C 0 0 0 0 0 0 4.9366 2.6028 0.2335 C 0 0 0 0 0 0 3.5396 2.3973 0.2067 C 0 0 0 0 0 0 2.7179 3.5438 0.0593 C 0 0 0 0 0 0 1.3960 3.1485 0.0368 O 0 0 0 0 0 0 1.3755 1.7833 0.1867 C 0 0 0 0 0 0 2.6490 1.2770 0.2905 C 0 0 0 0 0 0 0.0622 1.1193 0.2152 C 0 0 0 0 0 0 -0.0575 -0.0961 0.3525 O 0 0 0 0 0 0 -0.9884 1.9380 0.1036 N 0 0 0 0 0 0 -2.3824 1.5237 0.0390 C 0 0 1 0 0 0 -2.4555 0.9577 -0.8936 H 0 0 0 0 0 0 -2.8190 0.5855 1.2059 C 0 0 0 0 0 0 -5.1142 0.9302 0.3877 C 0 0 0 0 0 0 -4.7136 2.1167 -0.5367 C 0 0 0 0 0 0 -3.3694 2.7119 -0.0566 C 0 0 0 0 0 0 -3.6017 3.2963 1.3581 C 0 0 0 0 0 0 -4.2517 2.2199 2.2734 C 0 0 0 0 0 0 1.2007 7.0553 3.2933 H 0 0 0 0 0 0 -0.3489 6.2298 3.0040 H 0 0 0 0 0 0 0.9316 5.4274 3.9047 H 0 0 0 0 0 0 -0.2277 7.7451 1.3038 H 0 0 0 0 0 0 0.0368 9.1513 -0.6927 H 0 0 0 0 0 0 1.7562 8.5921 -2.4017 H 0 0 0 0 0 0 3.2068 6.6090 -2.0945 H 0 0 0 0 0 0 5.0482 6.0091 -0.1174 H 0 0 0 0 0 0 6.5454 4.0469 0.1347 H 0 0 0 0 0 0 5.5992 1.7570 0.3444 H 0 0 0 0 0 0 2.9201 0.2387 0.4095 H 0 0 0 0 0 0 -0.7367 2.9120 -0.0192 H 0 0 0 0 0 0 -2.7344 -0.4588 0.8984 H 0 0 0 0 0 0 -2.1723 0.6987 2.0787 H 0 0 0 0 0 0 -5.0358 -0.0165 -0.1510 H 0 0 0 0 0 0 -6.1583 1.0236 0.6921 H 0 0 0 0 0 0 -5.4875 2.8868 -0.5265 H 0 0 0 0 0 0 -4.6425 1.7810 -1.5733 H 0 0 0 0 0 0 -3.0160 3.4761 -0.7521 H 0 0 0 0 0 0 -4.2361 4.1833 1.3096 H 0 0 0 0 0 0 -2.6523 3.6311 1.7813 H 0 0 0 0 0 0 -5.2824 2.4921 2.5097 H 0 0 0 0 0 0 -3.7243 2.1652 3.2278 H 0 0 0 0 0 0 -4.2261 0.8953 1.5878 N 0 3 0 0 0 0 -4.5527 0.1826 2.2272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03928210 > 21_R_20_23_26_22 > 59.1784 > 7.59726e-05 > 1 > 21_R_20_23_26_22 > 21_R_20_23_26_22 > ZINC03928210-2725 $$$$ ZINC03928487 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.4567 -3.6968 -6.6060 C 0 0 0 0 0 0 1.9852 -3.2402 -5.2398 C 0 0 0 0 0 0 2.7876 -3.4659 -4.1039 C 0 0 0 0 0 0 2.3472 -3.0510 -2.8330 C 0 0 0 0 0 0 1.1008 -2.4029 -2.6921 C 0 0 0 0 0 0 0.2926 -2.1880 -3.8297 C 0 0 0 0 0 0 0.7355 -2.6047 -5.0992 C 0 0 0 0 0 0 0.6329 -1.9308 -1.3299 C 0 0 0 0 0 0 0.0165 0.0992 -0.0649 C 0 0 0 0 0 0 0.1317 1.6328 0.0014 C 0 0 0 0 0 0 1.5987 2.0684 0.1187 C 0 0 0 0 0 0 2.4008 1.4749 -1.0519 C 0 0 0 0 0 0 2.2527 -0.0555 -1.1047 C 0 0 0 0 0 0 1.6555 3.4857 0.0946 O 0 0 0 0 0 0 2.6736 4.1366 0.7086 C 0 0 0 0 0 0 3.5955 3.5463 1.2736 O 0 0 0 0 0 0 2.5664 5.6189 0.6139 C 0 0 0 0 0 0 1.4854 6.2517 -0.0469 C 0 0 0 0 0 0 1.4151 7.6570 -0.1184 C 0 0 0 0 0 0 2.4217 8.4478 0.4699 C 0 0 0 0 0 0 3.5014 7.8264 1.1275 C 0 0 0 0 0 0 3.5720 6.4216 1.1992 C 0 0 0 0 0 0 2.3478 9.9589 0.3914 C 0 0 0 0 0 0 2.1269 -4.7185 -6.7970 H 0 0 0 0 0 0 2.0579 -3.0564 -7.3935 H 0 0 0 0 0 0 3.5449 -3.6713 -6.6741 H 0 0 0 0 0 0 3.7415 -3.9661 -4.2061 H 0 0 0 0 0 0 2.9779 -3.2424 -1.9759 H 0 0 0 0 0 0 -0.6758 -1.7145 -3.7486 H 0 0 0 0 0 0 0.1106 -2.4442 -5.9676 H 0 0 0 0 0 0 1.1555 -2.4686 -0.5362 H 0 0 0 0 0 0 -0.4233 -2.1903 -1.2346 H 0 0 0 0 0 0 0.3468 -0.3371 0.8802 H 0 0 0 0 0 0 -1.0335 -0.1741 -0.1853 H 0 0 0 0 0 0 -0.3220 2.0838 -0.8831 H 0 0 0 0 0 0 -0.4322 2.0106 0.8564 H 0 0 0 0 0 0 1.9937 1.6917 1.0645 H 0 0 0 0 0 0 3.4561 1.7357 -0.9492 H 0 0 0 0 0 0 2.0713 1.9177 -1.9936 H 0 0 0 0 0 0 2.7164 -0.5023 -0.2230 H 0 0 0 0 0 0 2.8054 -0.4265 -1.9692 H 0 0 0 0 0 0 0.6977 5.6733 -0.5060 H 0 0 0 0 0 0 0.5850 8.1269 -0.6267 H 0 0 0 0 0 0 4.2803 8.4241 1.5800 H 0 0 0 0 0 0 4.4079 5.9630 1.7095 H 0 0 0 0 0 0 2.8719 10.3164 -0.4953 H 0 0 0 0 0 0 1.3129 10.2983 0.3389 H 0 0 0 0 0 0 2.8059 10.4174 1.2684 H 0 0 0 0 0 0 0.8208 -0.4644 -1.1841 N 0 3 0 0 0 0 0.4574 -0.0720 -2.0426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03928487 > 36.4402 > 0.000103058 > 1 > ZINC03928487-2726 $$$$ ZINC03932364 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.8337 7.7185 -1.1521 C 0 0 0 0 0 0 0.3366 7.4606 -0.9393 C 0 0 1 0 0 0 0.0655 7.6831 0.0944 H 0 0 0 0 0 0 -0.5492 8.2884 -1.8852 C 0 0 0 0 0 0 -2.8063 8.1059 -0.8262 C 0 0 0 0 0 0 -4.1235 7.3071 -0.8415 C 0 0 0 0 0 0 -4.8014 7.3049 -2.2345 C 0 0 1 0 0 0 -5.1694 8.7744 -2.5483 C 0 0 0 0 0 0 -6.3948 9.3250 -2.0969 C 0 0 0 0 0 0 -6.7199 10.6716 -2.3404 C 0 0 0 0 0 0 -5.8215 11.5011 -3.0299 C 0 0 0 0 0 0 -4.5937 10.9807 -3.4737 C 0 0 0 0 0 0 -4.2614 9.6284 -3.2359 C 0 0 0 0 0 0 -2.9266 9.1151 -3.7590 C 0 0 0 0 0 0 -2.5529 7.6956 -3.2890 C 0 0 2 0 0 0 -1.8143 7.3045 -3.9914 H 0 0 0 0 0 0 -3.7786 6.7409 -3.2924 C 0 0 0 0 0 0 -4.4052 6.6777 -4.7114 C 0 0 0 0 0 0 -3.2848 5.2938 -2.9975 C 0 0 0 0 0 0 -3.7163 11.7886 -4.1352 O 0 0 0 0 0 0 -6.0645 6.4067 -2.1588 C 0 0 0 0 0 0 -0.0144 6.1207 -1.2568 O 0 0 0 0 0 0 0.3859 5.1332 -0.3171 C 0 0 0 0 0 0 -0.3742 3.8498 -0.5763 C 0 0 0 0 0 0 -0.3449 3.2683 -1.8611 C 0 0 0 0 0 0 -1.0694 2.0889 -2.1213 C 0 0 0 0 0 0 -1.8227 1.4855 -1.0961 C 0 0 0 0 0 0 -1.8481 2.0588 0.1899 C 0 0 0 0 0 0 -1.1241 3.2387 0.4510 C 0 0 0 0 0 0 2.0771 8.7696 -0.9933 H 0 0 0 0 0 0 2.4428 7.1392 -0.4578 H 0 0 0 0 0 0 2.1451 7.4541 -2.1633 H 0 0 0 0 0 0 -0.5820 9.3389 -1.5907 H 0 0 0 0 0 0 -0.1021 8.2619 -2.8805 H 0 0 0 0 0 0 -2.3111 7.9468 0.1319 H 0 0 0 0 0 0 -3.0049 9.1773 -0.8838 H 0 0 0 0 0 0 -4.8027 7.7353 -0.1018 H 0 0 0 0 0 0 -3.9448 6.2888 -0.4965 H 0 0 0 0 0 0 -7.1152 8.7365 -1.5505 H 0 0 0 0 0 0 -7.6629 11.0707 -1.9940 H 0 0 0 0 0 0 -6.0857 12.5337 -3.2080 H 0 0 0 0 0 0 -2.1379 9.8275 -3.5160 H 0 0 0 0 0 0 -2.9952 9.1263 -4.8478 H 0 0 0 0 0 0 -3.6586 6.4354 -5.4687 H 0 0 0 0 0 0 -5.1766 5.9098 -4.7787 H 0 0 0 0 0 0 -4.8773 7.6122 -5.0151 H 0 0 0 0 0 0 -2.8403 5.1588 -2.0131 H 0 0 0 0 0 0 -4.0864 4.5600 -3.0829 H 0 0 0 0 0 0 -2.5277 4.9853 -3.7201 H 0 0 0 0 0 0 -4.0673 12.6459 -4.3318 H 0 0 0 0 0 0 -6.6674 6.4782 -3.0647 H 0 0 0 0 0 0 -5.8232 5.3560 -2.0092 H 0 0 0 0 0 0 -6.7104 6.6673 -1.3212 H 0 0 0 0 0 0 0.1909 5.4680 0.7032 H 0 0 0 0 0 0 1.4566 4.9409 -0.3990 H 0 0 0 0 0 0 0.2358 3.7241 -2.6503 H 0 0 0 0 0 0 -1.0422 1.6402 -3.1045 H 0 0 0 0 0 0 -2.3729 0.5757 -1.2932 H 0 0 0 0 0 0 -2.4185 1.5866 0.9777 H 0 0 0 0 0 0 -1.1484 3.6644 1.4439 H 0 0 0 0 0 0 -1.9110 7.6922 -1.9390 N 0 3 1 0 0 0 -1.7065 6.7096 -1.7787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 61 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 61 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 61 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03932364 > 2_S_22_4_1_3 > 7_S_17_8_6_21 > 15_R_61_17_14_16 > 61_R_15_4_5_62 > 40.962 > 9.60205e-05 > 1 > 2_S_22_4_1_3 > 7_S_17_8_6_21 > 15_R_61_17_14_16 > 61_R_15_4_5_62 > 2_S_22_4_1_3 > 7_S_17_8_6_21 > 15_R_61_17_14_16 > 61_R_15_4_5_62 > ZINC03932364-2727 $$$$ ZINC03932952 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.2891 -5.9265 2.9779 C 0 0 0 0 0 0 -4.1177 -4.7313 0.9980 C 0 0 0 0 0 0 -1.6660 -5.0079 1.3542 C 0 0 0 0 0 0 -1.1538 -5.1176 -0.1099 C 0 0 2 0 0 0 -1.9313 -4.8039 -0.8008 H 0 0 0 0 0 0 -0.7744 -6.5674 -0.5135 C 0 0 0 0 0 0 -1.9268 -7.5373 -0.3269 C 0 0 0 0 0 0 -1.8939 -8.4860 0.7176 C 0 0 0 0 0 0 -2.9990 -9.3300 0.9376 C 0 0 0 0 0 0 -4.1350 -9.2336 0.1115 C 0 0 0 0 0 0 -4.1620 -8.3021 -0.9438 C 0 0 0 0 0 0 -3.0583 -7.4570 -1.1663 C 0 0 0 0 0 0 0.0275 -4.1470 -0.3122 C 0 0 0 0 0 0 1.1695 -4.5994 -0.3097 O 0 0 0 0 0 0 -0.2626 -2.6850 -0.3988 C 0 0 0 0 0 0 -1.5521 -2.1719 -0.6878 C 0 0 0 0 0 0 -1.7713 -0.7820 -0.7535 C 0 0 0 0 0 0 -0.7070 0.1149 -0.5410 C 0 0 0 0 0 0 -0.9234 1.5067 -0.6037 C 0 0 0 0 0 0 0.1461 2.3983 -0.3979 C 0 0 0 0 0 0 1.4374 1.9021 -0.1308 C 0 0 0 0 0 0 1.6580 0.5121 -0.0675 C 0 0 0 0 0 0 0.5888 -0.3849 -0.2703 C 0 0 0 0 0 0 0.8040 -1.7762 -0.2065 C 0 0 0 0 0 0 -0.0822 3.7405 -0.4605 O 0 0 0 0 0 0 -3.2720 -5.0440 3.6200 H 0 0 0 0 0 0 -4.2625 -6.4076 3.0881 H 0 0 0 0 0 0 -2.5407 -6.6300 3.3469 H 0 0 0 0 0 0 -3.9963 -4.5842 -0.0751 H 0 0 0 0 0 0 -5.0888 -5.2081 1.1429 H 0 0 0 0 0 0 -4.1508 -3.7499 1.4745 H 0 0 0 0 0 0 -0.9548 -5.5344 1.9945 H 0 0 0 0 0 0 -1.6598 -3.9726 1.7030 H 0 0 0 0 0 0 -0.4603 -6.5971 -1.5591 H 0 0 0 0 0 0 0.0857 -6.9176 0.0615 H 0 0 0 0 0 0 -1.0213 -8.5831 1.3505 H 0 0 0 0 0 0 -2.9692 -10.0705 1.7259 H 0 0 0 0 0 0 -4.9747 -9.8980 0.2675 H 0 0 0 0 0 0 -5.0235 -8.2548 -1.5966 H 0 0 0 0 0 0 -3.0848 -6.7581 -1.9919 H 0 0 0 0 0 0 -2.3958 -2.8121 -0.8838 H 0 0 0 0 0 0 -2.7572 -0.4000 -0.9794 H 0 0 0 0 0 0 -1.9071 1.9015 -0.8122 H 0 0 0 0 0 0 2.2663 2.5769 0.0264 H 0 0 0 0 0 0 2.6526 0.1422 0.1358 H 0 0 0 0 0 0 1.8007 -2.1462 -0.0042 H 0 0 0 0 0 0 0.6909 4.2732 -0.3495 H 0 0 0 0 0 0 -3.0320 -5.5703 1.5618 N 0 3 0 0 0 0 -3.0485 -6.4532 1.0539 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 48 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03932952 > 4_S_13_3_6_5 > 37.0937 > 5.57472e-05 > 1 > 4_S_13_3_6_5 > 4_S_13_3_6_5 > ZINC03932952-2728 $$$$ ZINC03934489 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.8088 -3.6532 1.1784 C 0 0 0 0 0 0 -0.8692 -2.4894 1.5490 C 0 0 0 0 0 0 1.1545 -3.9381 1.9246 C 0 0 0 0 0 0 1.0560 -3.8889 3.4586 C 0 0 0 0 0 0 0.9188 -2.6811 -0.1973 C 0 0 0 0 0 0 1.0376 -1.2578 -0.5558 C 0 0 0 0 0 0 1.1095 -0.0600 -0.7799 C 0 0 0 0 0 0 1.1566 1.3999 -0.9315 C 0 0 0 0 0 0 0.7755 1.9691 0.3110 O 0 0 0 0 0 0 0.7389 3.3417 0.4163 C 0 0 0 0 0 0 1.0618 4.2339 -0.6351 C 0 0 0 0 0 0 0.9944 5.6256 -0.4306 C 0 0 0 0 0 0 0.6065 6.1503 0.8172 C 0 0 0 0 0 0 0.2829 5.2659 1.8712 C 0 0 0 0 0 0 0.3518 3.8711 1.6620 C 0 0 0 0 0 0 -0.1270 5.8043 3.1896 C 0 0 0 0 0 0 -0.4179 5.0671 4.1355 O 0 0 0 0 0 0 -0.1615 7.2831 3.2877 C 0 0 0 0 0 0 -0.5374 7.9121 4.4967 C 0 0 0 0 0 0 -0.5691 9.3172 4.5863 C 0 0 0 0 0 0 -0.2252 10.0994 3.4681 C 0 0 0 0 0 0 0.1498 9.4770 2.2621 C 0 0 0 0 0 0 0.1844 8.0714 2.1632 C 0 0 0 0 0 0 0.5579 7.5163 0.9614 O 0 0 0 0 0 0 -2.8443 -3.3802 1.3884 H 0 0 0 0 0 0 -1.7613 -3.9109 0.1205 H 0 0 0 0 0 0 -1.6032 -4.5540 1.7571 H 0 0 0 0 0 0 -0.9858 -2.2601 2.6090 H 0 0 0 0 0 0 -1.2032 -1.5868 1.0344 H 0 0 0 0 0 0 0.6934 -4.8510 1.5442 H 0 0 0 0 0 0 2.2130 -4.0099 1.6674 H 0 0 0 0 0 0 1.5002 -2.9802 3.8672 H 0 0 0 0 0 0 0.0265 -3.9544 3.8121 H 0 0 0 0 0 0 1.5896 -4.7324 3.9000 H 0 0 0 0 0 0 0.1776 -3.1684 -0.8313 H 0 0 0 0 0 0 1.8872 -3.1385 -0.4069 H 0 0 0 0 0 0 2.1723 1.6876 -1.2074 H 0 0 0 0 0 0 0.4705 1.6878 -1.7295 H 0 0 0 0 0 0 1.3645 3.8816 -1.6091 H 0 0 0 0 0 0 1.2422 6.3008 -1.2372 H 0 0 0 0 0 0 0.1040 3.1967 2.4691 H 0 0 0 0 0 0 -0.8030 7.3177 5.3601 H 0 0 0 0 0 0 -0.8571 9.7949 5.5124 H 0 0 0 0 0 0 -0.2488 11.1779 3.5346 H 0 0 0 0 0 0 0.4131 10.0813 1.4059 H 0 0 0 0 0 0 0.5768 -2.7389 1.2531 N 0 3 0 0 0 0 1.0711 -1.9526 1.6561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 46 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 46 1 0 0 0 6 7 3 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03934489 > 44.7626 > 0.000113746 > 1 > ZINC03934489-2729 $$$$ ZINC03934498 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.2271 0.8823 0.1027 C 0 0 0 0 0 0 -0.8749 1.2620 0.1847 C 0 0 0 0 0 0 -0.5360 2.6042 0.4384 C 0 0 0 0 0 0 -1.5432 3.5739 0.6126 C 0 0 0 0 0 0 -2.9034 3.1963 0.5394 C 0 0 0 0 0 0 -3.2387 1.8464 0.2791 C 0 0 0 0 0 0 -3.9613 4.2201 0.7273 C 0 0 0 0 0 0 -5.1544 3.8812 0.8147 O 0 0 0 0 0 0 -3.4868 5.6387 0.7601 C 0 0 0 0 0 0 -2.0878 5.8802 0.8065 C 0 0 0 0 0 0 -1.1614 4.8674 0.8599 O 0 0 0 0 0 0 -1.5936 7.1988 0.8117 C 0 0 0 0 0 0 -2.4753 8.2912 0.7695 C 0 0 0 0 0 0 -3.8610 8.0666 0.7274 C 0 0 0 0 0 0 -4.3734 6.7519 0.7214 C 0 0 0 0 0 0 -5.7342 6.5875 0.7087 O 0 0 0 0 0 0 -6.3847 6.9960 -0.4885 C 0 0 0 0 0 0 -7.2471 5.8752 -0.8716 C 0 0 0 0 0 0 -7.8403 4.8127 -0.9498 C 0 0 0 0 0 0 -8.3944 3.4625 -0.7789 C 0 0 0 0 0 0 -7.6548 1.4828 0.5245 C 0 0 0 0 0 0 -6.9837 1.0348 1.8375 C 0 0 0 0 0 0 -7.7460 1.5145 2.9362 O 0 0 0 0 0 0 -7.8102 2.9338 2.9828 C 0 0 0 0 0 0 -8.5228 3.4332 1.7142 C 0 0 0 0 0 0 -2.4816 -0.1491 -0.0988 H 0 0 0 0 0 0 -0.0945 0.5259 0.0501 H 0 0 0 0 0 0 0.5038 2.8938 0.4988 H 0 0 0 0 0 0 -4.2700 1.5411 0.2019 H 0 0 0 0 0 0 -0.5270 7.3717 0.8504 H 0 0 0 0 0 0 -2.0878 9.3003 0.7775 H 0 0 0 0 0 0 -4.5343 8.9121 0.7109 H 0 0 0 0 0 0 -6.9952 7.8817 -0.3098 H 0 0 0 0 0 0 -5.6962 7.2041 -1.3102 H 0 0 0 0 0 0 -9.4852 3.4905 -0.7613 H 0 0 0 0 0 0 -8.0752 2.8667 -1.6355 H 0 0 0 0 0 0 -8.6315 1.0050 0.4257 H 0 0 0 0 0 0 -7.0511 1.1535 -0.3229 H 0 0 0 0 0 0 -5.9574 1.3983 1.9060 H 0 0 0 0 0 0 -6.9381 -0.0538 1.8856 H 0 0 0 0 0 0 -6.8096 3.3610 3.0722 H 0 0 0 0 0 0 -8.3656 3.2352 3.8717 H 0 0 0 0 0 0 -8.5653 4.5235 1.7373 H 0 0 0 0 0 0 -9.5548 3.0771 1.7062 H 0 0 0 0 0 0 -7.8114 2.9587 0.4952 N 0 3 0 0 0 0 -6.8674 3.3462 0.5471 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 3 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03934498 > 55.0355 > 0.000112017 > 1 > ZINC03934498-2730 $$$$ ZINC03936864 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.9283 5.5565 -3.4403 C 0 0 0 0 0 0 3.1843 5.2279 -2.0963 C 0 0 0 0 0 0 4.2417 4.3563 -1.7687 C 0 0 0 0 0 0 5.0563 3.8028 -2.7892 C 0 0 0 0 0 0 4.7883 4.1406 -4.1313 C 0 0 0 0 0 0 3.7317 5.0118 -4.4586 C 0 0 0 0 0 0 6.1091 2.9433 -2.5630 O 0 0 0 0 0 0 6.4155 2.5921 -1.2240 C 0 0 0 0 0 0 7.6202 1.6437 -1.2949 C 0 0 1 0 0 0 8.3729 2.0688 -1.9620 H 0 0 0 0 0 0 8.2359 1.3341 0.0807 C 0 0 0 0 0 0 9.1101 -0.7050 1.2088 C 0 0 0 0 0 0 9.8628 -2.0270 0.9803 C 0 0 0 0 0 0 11.2910 -1.7792 0.4596 C 0 0 0 0 0 0 11.2211 -0.9126 -0.8054 C 0 0 0 0 0 0 10.4564 0.3963 -0.5490 C 0 0 0 0 0 0 11.8989 -3.0037 0.0771 O 0 0 0 0 0 0 12.3667 -3.8750 1.0392 C 0 0 0 0 0 0 12.4606 -3.5797 2.4234 C 0 0 0 0 0 0 12.9560 -4.5417 3.3258 C 0 0 0 0 0 0 13.3654 -5.8047 2.8602 C 0 0 0 0 0 0 13.2814 -6.1044 1.4885 C 0 0 0 0 0 0 12.7865 -5.1425 0.5873 C 0 0 0 0 0 0 7.1839 0.4001 -1.8141 O 0 0 0 0 0 0 2.1165 6.2254 -3.6905 H 0 0 0 0 0 0 2.5657 5.6471 -1.3155 H 0 0 0 0 0 0 4.4000 4.1326 -0.7255 H 0 0 0 0 0 0 5.3987 3.7290 -4.9219 H 0 0 0 0 0 0 3.5371 5.2627 -5.4917 H 0 0 0 0 0 0 6.6813 3.4901 -0.6632 H 0 0 0 0 0 0 5.5668 2.1156 -0.7292 H 0 0 0 0 0 0 8.7896 2.1875 0.4766 H 0 0 0 0 0 0 7.4214 1.1417 0.7820 H 0 0 0 0 0 0 9.5761 -0.1459 2.0225 H 0 0 0 0 0 0 8.0894 -0.9305 1.5233 H 0 0 0 0 0 0 9.3173 -2.6451 0.2648 H 0 0 0 0 0 0 9.8872 -2.6005 1.9077 H 0 0 0 0 0 0 11.8959 -1.2493 1.1965 H 0 0 0 0 0 0 10.7409 -1.4726 -1.6101 H 0 0 0 0 0 0 12.2317 -0.6928 -1.1545 H 0 0 0 0 0 0 10.3996 0.9609 -1.4805 H 0 0 0 0 0 0 11.0086 1.0151 0.1607 H 0 0 0 0 0 0 12.1668 -2.6253 2.8280 H 0 0 0 0 0 0 13.0276 -4.3114 4.3792 H 0 0 0 0 0 0 13.7478 -6.5417 3.5527 H 0 0 0 0 0 0 13.5991 -7.0718 1.1262 H 0 0 0 0 0 0 12.7288 -5.3819 -0.4647 H 0 0 0 0 0 0 6.6232 0.5899 -2.5644 H 0 0 0 0 0 0 9.0909 0.1253 -0.0246 N 0 3 0 0 0 0 8.5850 -0.3961 -0.7407 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03936864 > 9_R_24_8_11_10 > 36.2322 > 6.1388e-05 > 1 > 9_R_24_8_11_10 > 9_R_24_8_11_10 > ZINC03936864-2731 $$$$ ZINC03936914 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.0089 6.3614 -3.5409 C 0 0 0 0 0 0 -1.4507 7.7936 -1.6245 C 0 0 0 0 0 0 -1.3778 5.3425 -1.3581 C 0 0 0 0 0 0 -0.8390 4.0121 -1.9418 C 0 0 0 0 0 0 -0.4850 3.0493 -0.9033 N 0 0 0 0 0 0 0.7408 2.5781 -0.5304 C 0 0 0 0 0 0 0.8377 1.2417 -0.0153 C 0 0 0 0 0 0 -0.2984 0.3965 0.0966 C 0 0 0 0 0 0 -0.1809 -0.9139 0.6054 C 0 0 0 0 0 0 1.0698 -1.4128 1.0110 C 0 0 0 0 0 0 2.2136 -0.5984 0.9041 C 0 0 0 0 0 0 2.1039 0.7125 0.3955 C 0 0 0 0 0 0 3.1582 2.7286 -0.1803 C 0 0 0 0 0 0 1.9580 3.3200 -0.6001 C 0 0 0 0 0 0 2.3099 4.7165 -1.0210 C 0 0 0 0 0 0 1.5632 5.6022 -1.4470 O 0 0 0 0 0 0 3.7673 4.8397 -0.8212 C 0 0 0 0 0 0 4.2803 3.6449 -0.3157 C 0 0 0 0 0 0 5.6543 3.5075 -0.0382 C 0 0 0 0 0 0 6.4993 4.6140 -0.2857 C 0 0 0 0 0 0 5.9712 5.8241 -0.7985 C 0 0 0 0 0 0 4.5935 5.9474 -1.0717 C 0 0 0 0 0 0 6.7795 6.8914 -1.0382 O 0 0 0 0 0 0 -3.0795 6.3286 -3.3302 H 0 0 0 0 0 0 -1.8264 7.2087 -4.2046 H 0 0 0 0 0 0 -1.7455 5.4607 -4.0964 H 0 0 0 0 0 0 -0.7907 7.9190 -0.7643 H 0 0 0 0 0 0 -1.2512 8.6229 -2.3056 H 0 0 0 0 0 0 -2.4814 7.8850 -1.2767 H 0 0 0 0 0 0 -2.4239 5.2348 -1.0643 H 0 0 0 0 0 0 -0.8339 5.5764 -0.4409 H 0 0 0 0 0 0 0.0104 4.1670 -2.6068 H 0 0 0 0 0 0 -1.6076 3.5601 -2.5720 H 0 0 0 0 0 0 -1.2660 2.4779 -0.6032 H 0 0 0 0 0 0 -1.2829 0.7151 -0.2081 H 0 0 0 0 0 0 -1.0556 -1.5506 0.6857 H 0 0 0 0 0 0 1.1479 -2.4220 1.4001 H 0 0 0 0 0 0 3.1602 -1.0169 1.2219 H 0 0 0 0 0 0 6.0699 2.5903 0.3531 H 0 0 0 0 0 0 7.5576 4.5282 -0.0790 H 0 0 0 0 0 0 4.1916 6.8721 -1.4629 H 0 0 0 0 0 0 7.6978 6.7684 -0.8410 H 0 0 0 0 0 0 -1.2174 6.4891 -2.2914 N 0 3 0 0 0 0 -0.2353 6.4917 -2.5469 H 0 0 0 0 0 0 3.2124 1.4739 0.2958 N 0 3 0 0 0 0 4.1131 1.0935 0.5916 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 43 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 45 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 45 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 2 43 1 45 1 M END > ZINC03936914 > 141.495 > 6.46648e-05 > 1 > ZINC03936914-2732 $$$$ ZINC03936915 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.8054 6.4261 -3.5286 C 0 0 0 0 0 0 -1.2115 7.8219 -1.5963 C 0 0 0 0 0 0 -1.2370 5.3682 -1.3473 C 0 0 0 0 0 0 -0.7446 4.0219 -1.9352 C 0 0 0 0 0 0 -0.4441 3.0375 -0.9003 N 0 0 0 0 0 0 0.7564 2.5139 -0.5152 C 0 0 0 0 0 0 0.7918 1.1708 -0.0096 C 0 0 0 0 0 0 -0.3792 0.3719 0.0808 C 0 0 0 0 0 0 -0.3219 -0.9459 0.5805 C 0 0 0 0 0 0 0.9018 -1.4986 0.9983 C 0 0 0 0 0 0 2.0792 -0.7308 0.9127 C 0 0 0 0 0 0 2.0298 0.5872 0.4133 C 0 0 0 0 0 0 3.1726 2.5627 -0.1327 C 0 0 0 0 0 0 2.0035 3.2060 -0.5633 C 0 0 0 0 0 0 2.4188 4.5900 -0.9681 C 0 0 0 0 0 0 1.7152 5.5092 -1.3968 O 0 0 0 0 0 0 3.8780 4.6512 -0.7480 C 0 0 0 0 0 0 4.3325 3.4330 -0.2461 C 0 0 0 0 0 0 5.6943 3.2375 0.0479 C 0 0 0 0 0 0 6.5885 4.3089 -0.1789 C 0 0 0 0 0 0 6.1271 5.5553 -0.6912 C 0 0 0 0 0 0 4.7550 5.7240 -0.9775 C 0 0 0 0 0 0 6.9366 6.6398 -0.9363 O 0 0 0 0 0 0 8.3271 6.5231 -0.6644 C 0 0 0 0 0 0 -2.8786 6.4334 -3.3287 H 0 0 0 0 0 0 -1.5836 7.2703 -4.1842 H 0 0 0 0 0 0 -1.5716 5.5198 -4.0882 H 0 0 0 0 0 0 -0.5560 7.9155 -0.7286 H 0 0 0 0 0 0 -0.9729 8.6477 -2.2692 H 0 0 0 0 0 0 -2.2414 7.9510 -1.2581 H 0 0 0 0 0 0 -2.2895 5.2995 -1.0649 H 0 0 0 0 0 0 -0.6939 5.5742 -0.4229 H 0 0 0 0 0 0 0.1194 4.1476 -2.5874 H 0 0 0 0 0 0 -1.5222 3.6064 -2.5793 H 0 0 0 0 0 0 -1.2514 2.4957 -0.6154 H 0 0 0 0 0 0 -1.3458 0.7328 -0.2341 H 0 0 0 0 0 0 -1.2229 -1.5470 0.6443 H 0 0 0 0 0 0 0.9336 -2.5130 1.3803 H 0 0 0 0 0 0 3.0037 -1.1899 1.2393 H 0 0 0 0 0 0 6.0663 2.3009 0.4371 H 0 0 0 0 0 0 7.6337 4.1539 0.0484 H 0 0 0 0 0 0 4.3946 6.6663 -1.3664 H 0 0 0 0 0 0 8.7888 5.7410 -1.2687 H 0 0 0 0 0 0 8.8221 7.4626 -0.9107 H 0 0 0 0 0 0 8.5128 6.3216 0.3915 H 0 0 0 0 0 0 -1.0223 6.5140 -2.2705 N 0 3 0 0 0 0 -0.0383 6.4799 -2.5163 H 0 0 0 0 0 0 3.1695 1.3034 0.3340 N 0 3 0 0 0 0 4.0503 0.8849 0.6382 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 48 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 48 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03936915 > 148.916 > 9.52692e-05 > 1 > ZINC03936915-2733 $$$$ ZINC03936919 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.5727 -5.3373 -5.4018 C 0 0 0 0 0 0 0.7966 -4.2179 -4.6825 C 0 0 0 0 0 0 0.9781 -5.2136 -2.3763 C 0 0 0 0 0 0 -0.4895 -5.6633 -2.2926 C 0 0 0 0 0 0 2.5114 -3.3782 -3.0759 C 0 0 0 0 0 0 2.3769 -1.9898 -2.4311 C 0 0 0 0 0 0 1.5987 -2.0937 -0.7961 S 0 0 0 0 0 0 0.7243 -0.5615 -0.5757 C 0 0 0 0 0 0 1.1469 0.4180 0.3619 C 0 0 0 0 0 0 2.3050 0.2315 1.1509 C 0 0 0 0 0 0 2.7077 1.2160 2.0678 C 0 0 0 0 0 0 1.9593 2.3974 2.2128 C 0 0 0 0 0 0 0.8050 2.5871 1.4327 C 0 0 0 0 0 0 0.3795 1.6175 0.5058 C 0 0 0 0 0 0 -0.7377 1.8566 -0.2165 N 0 0 0 0 0 0 -1.1137 0.9111 -1.0907 C 0 0 0 0 0 0 -0.4367 -0.2837 -1.3170 C 0 0 0 0 0 0 -1.1671 -1.0440 -2.3579 C 0 0 0 0 0 0 -0.8428 -2.1280 -2.8586 O 0 0 0 0 0 0 -2.3295 -0.2012 -2.7082 C 0 0 0 0 0 0 -2.2904 0.9726 -1.9482 C 0 0 0 0 0 0 -3.2830 1.9579 -2.0888 C 0 0 0 0 0 0 -4.3227 1.7324 -3.0192 C 0 0 0 0 0 0 -4.3594 0.5432 -3.7877 C 0 0 0 0 0 0 -3.3563 -0.4415 -3.6393 C 0 0 0 0 0 0 3.8291 1.0061 2.8071 O 0 0 0 0 0 0 2.6519 -5.1873 -5.3656 H 0 0 0 0 0 0 1.3541 -6.3216 -4.9866 H 0 0 0 0 0 0 1.2913 -5.3746 -6.4554 H 0 0 0 0 0 0 -0.2740 -4.4164 -4.7480 H 0 0 0 0 0 0 0.9399 -3.2749 -5.2131 H 0 0 0 0 0 0 1.6123 -6.0423 -2.6939 H 0 0 0 0 0 0 1.3027 -4.9625 -1.3651 H 0 0 0 0 0 0 -1.1445 -4.8473 -1.9837 H 0 0 0 0 0 0 -0.8584 -6.0571 -3.2399 H 0 0 0 0 0 0 -0.6010 -6.4609 -1.5565 H 0 0 0 0 0 0 3.0235 -3.2670 -4.0330 H 0 0 0 0 0 0 3.1690 -4.0020 -2.4673 H 0 0 0 0 0 0 1.7964 -1.3265 -3.0732 H 0 0 0 0 0 0 3.3573 -1.5241 -2.3167 H 0 0 0 0 0 0 2.9036 -0.6630 1.0734 H 0 0 0 0 0 0 2.2574 3.1627 2.9153 H 0 0 0 0 0 0 0.2270 3.4924 1.5428 H 0 0 0 0 0 0 -3.2452 2.8612 -1.4957 H 0 0 0 0 0 0 -5.0983 2.4754 -3.1439 H 0 0 0 0 0 0 -5.1647 0.3898 -4.4930 H 0 0 0 0 0 0 -3.3807 -1.3510 -4.2223 H 0 0 0 0 0 0 4.0294 1.6917 3.4278 H 0 0 0 0 0 0 1.1804 -4.0273 -3.2552 N 0 3 0 0 0 0 0.5128 -3.3371 -2.9096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 49 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03936919 > 13.9632 > 0.000111586 > 1 > ZINC03936919-2734 $$$$ ZINC03937003 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.0636 0.0036 0.1932 C 0 0 0 0 0 0 1.5815 1.9248 0.0361 C 0 0 0 0 0 0 -0.6556 2.0093 -1.0420 C 0 0 0 0 0 0 -0.9528 3.5179 -0.9237 C 0 0 0 0 0 0 -1.8029 4.0119 -2.0877 C 0 0 0 0 0 0 -1.1203 4.5639 -3.1838 C 0 0 0 0 0 0 -1.8306 4.9993 -4.3037 C 0 0 0 0 0 0 -3.2331 4.9168 -4.3526 C 0 0 0 0 0 0 -3.9762 4.4338 -3.2267 C 0 0 0 0 0 0 -3.2256 3.9320 -2.1101 C 0 0 0 0 0 0 -3.9039 3.3417 -1.0195 C 0 0 0 0 0 0 -5.2984 3.2456 -1.0051 C 0 0 0 0 0 0 -6.0528 3.7845 -2.0564 C 0 0 0 0 0 0 -5.4142 4.4105 -3.1604 C 0 0 0 0 0 0 -6.2676 5.0114 -4.1250 C 0 0 0 0 0 0 -7.6803 4.9323 -4.0482 C 0 0 0 0 0 0 -8.2815 4.2587 -2.9675 C 0 0 0 0 0 0 -7.4566 3.6977 -1.9689 C 0 0 0 0 0 0 -9.6599 4.2052 -2.9459 O 0 0 0 0 0 0 -10.3008 3.5535 -1.8603 C 0 0 0 0 0 0 -8.5332 5.4898 -4.9795 O 0 0 0 0 0 0 -7.9846 6.1820 -6.0909 C 0 0 0 0 0 0 -3.7858 5.2871 -5.5518 O 0 0 0 0 0 0 -3.9951 4.1924 -6.4352 C 0 0 0 0 0 0 -1.1531 5.4966 -5.3738 O 0 0 0 0 0 0 0.6214 -0.3641 1.0563 H 0 0 0 0 0 0 -0.9733 -0.3122 0.3213 H 0 0 0 0 0 0 0.4583 -0.4898 -0.6971 H 0 0 0 0 0 0 2.0732 1.5929 -0.8803 H 0 0 0 0 0 0 1.6687 3.0102 0.0907 H 0 0 0 0 0 0 2.1436 1.5209 0.8801 H 0 0 0 0 0 0 -0.1631 1.7960 -1.9933 H 0 0 0 0 0 0 -1.6083 1.4772 -1.0728 H 0 0 0 0 0 0 -1.4262 3.7678 0.0257 H 0 0 0 0 0 0 -0.0251 4.0909 -0.9290 H 0 0 0 0 0 0 -0.0429 4.6459 -3.1921 H 0 0 0 0 0 0 -3.3870 2.9384 -0.1660 H 0 0 0 0 0 0 -5.7926 2.7823 -0.1628 H 0 0 0 0 0 0 -5.8612 5.5825 -4.9329 H 0 0 0 0 0 0 -7.8911 3.2003 -1.1163 H 0 0 0 0 0 0 -11.3807 3.6021 -2.0007 H 0 0 0 0 0 0 -10.0232 2.5000 -1.8069 H 0 0 0 0 0 0 -10.0705 4.0394 -0.9113 H 0 0 0 0 0 0 -8.7954 6.5380 -6.7264 H 0 0 0 0 0 0 -7.4097 7.0531 -5.7739 H 0 0 0 0 0 0 -7.3540 5.5301 -6.6970 H 0 0 0 0 0 0 -4.4815 4.5446 -7.3449 H 0 0 0 0 0 0 -3.0508 3.7255 -6.7186 H 0 0 0 0 0 0 -4.6362 3.4313 -5.9879 H 0 0 0 0 0 0 -1.7709 5.8444 -6.0047 H 0 0 0 0 0 0 0.1652 1.4797 0.0809 N 0 3 0 0 0 0 -0.2327 1.8503 0.9343 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 51 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03937003 > 58.6378 > 6.45563e-05 > 1 > ZINC03937003-2735 $$$$ ZINC03937038 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.5547 -0.9518 0.1567 C 0 0 0 0 0 0 8.8550 0.1561 -0.8708 C 0 0 0 0 0 0 7.9118 -0.9135 -2.9339 C 0 0 0 0 0 0 9.2428 -1.0436 -3.6936 C 0 0 0 0 0 0 6.4756 0.5564 -1.5716 C 0 0 0 0 0 0 6.3163 1.8823 -0.7884 C 0 0 0 0 0 0 4.9203 2.1867 -0.5129 N 0 0 0 0 0 0 4.5522 3.3016 0.1424 C 0 0 0 0 0 0 5.2230 4.4033 0.7017 C 0 0 0 0 0 0 4.4575 5.4107 1.3282 C 0 0 0 0 0 0 3.0411 5.3247 1.4063 C 0 0 0 0 0 0 2.3517 4.2146 0.8312 C 0 0 0 0 0 0 3.1776 3.2686 0.2338 C 0 0 0 0 0 0 2.8326 2.0970 -0.4002 C 0 0 0 0 0 0 3.8641 1.3864 -0.8780 N 0 0 0 0 0 0 1.4532 1.7062 -0.5174 C 0 0 0 0 0 0 1.1292 0.4855 -1.1708 C 0 0 0 0 0 0 -0.1407 0.0549 -1.3209 N 0 0 0 0 0 0 -1.1548 0.7901 -0.8422 C 0 0 0 0 0 0 -0.9568 2.0070 -0.1829 C 0 0 0 0 0 0 0.3481 2.4943 -0.0037 C 0 0 0 0 0 0 0.6265 4.0745 0.8463 S 0 0 0 0 0 0 2.3218 6.4161 2.0894 N 0 3 0 0 0 0 2.6410 7.5630 1.7974 O 0 0 0 0 0 0 1.4921 6.1235 2.9422 O 0 5 0 0 0 0 9.3181 -0.9585 0.9365 H 0 0 0 0 0 0 7.5979 -0.8081 0.6594 H 0 0 0 0 0 0 8.5578 -1.9463 -0.2899 H 0 0 0 0 0 0 9.8599 0.0116 -1.2676 H 0 0 0 0 0 0 8.9084 1.1155 -0.3558 H 0 0 0 0 0 0 7.6809 -1.8438 -2.4125 H 0 0 0 0 0 0 7.1250 -0.7930 -3.6813 H 0 0 0 0 0 0 9.1668 -1.8209 -4.4560 H 0 0 0 0 0 0 9.5137 -0.1198 -4.2065 H 0 0 0 0 0 0 10.0701 -1.3313 -3.0444 H 0 0 0 0 0 0 6.0639 -0.2727 -0.9931 H 0 0 0 0 0 0 5.8580 0.6251 -2.4695 H 0 0 0 0 0 0 6.7377 2.7158 -1.3524 H 0 0 0 0 0 0 6.8324 1.8371 0.1712 H 0 0 0 0 0 0 6.2987 4.4866 0.6576 H 0 0 0 0 0 0 4.9547 6.2660 1.7649 H 0 0 0 0 0 0 1.8916 -0.1597 -1.5820 H 0 0 0 0 0 0 -2.1503 0.3977 -0.9898 H 0 0 0 0 0 0 -1.8072 2.5634 0.1846 H 0 0 0 0 0 0 7.8719 0.2442 -1.9934 N 0 3 0 0 0 0 8.1608 1.0368 -2.5514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 45 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 45 46 1 0 0 0 M CHG 3 23 1 25 -1 45 1 M END > ZINC03937038 > 79.9653 > 0.000133479 > 1 > ZINC03937038-2736 $$$$ ZINC03937541 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.3474 6.6536 -1.5769 C 0 0 0 0 0 0 -0.4485 5.3496 -2.1296 O 0 0 0 0 0 0 -0.3572 4.2726 -1.2763 C 0 0 0 0 0 0 -0.1720 4.3745 0.1217 C 0 0 0 0 0 0 -0.0808 3.2159 0.9153 C 0 0 0 0 0 0 -0.1823 1.9265 0.3366 C 0 0 0 0 0 0 -0.3885 1.8239 -1.0639 C 0 0 0 0 0 0 -0.4575 2.9937 -1.8520 C 0 0 0 0 0 0 -0.5191 0.5119 -1.7593 C 0 0 0 0 0 0 0.0857 0.2811 -2.8101 O 0 0 0 0 0 0 -1.4403 -0.4839 -1.1859 C 0 0 0 0 0 0 -1.5203 -1.8573 -1.3506 C 0 0 0 0 0 0 -2.6144 -2.2993 -0.5344 C 0 0 0 0 0 0 -3.2469 -3.5138 -0.2018 C 0 0 0 0 0 0 -4.3458 -3.5041 0.6849 C 0 0 0 0 0 0 -4.7874 -2.2637 1.2149 C 0 0 0 0 0 0 -4.2157 -1.0748 0.9306 N 0 0 0 0 0 0 -3.1597 -1.1412 0.0717 C 0 0 0 0 0 0 -2.4462 -0.0435 -0.3532 O 0 0 0 0 0 0 -5.9512 -2.1878 2.1914 C 0 0 0 0 0 0 -6.8152 -3.4569 2.2139 C 0 0 0 0 0 0 -5.9477 -4.7192 2.2626 C 0 0 0 0 0 0 -5.0384 -4.8153 1.0299 C 0 0 0 0 0 0 -0.7338 -2.7422 -2.1211 N 0 0 0 0 0 0 -0.0530 0.7686 1.0766 O 0 0 0 0 0 0 -0.2107 0.8486 2.4858 C 0 0 0 0 0 0 -0.4373 7.3903 -2.3751 H 0 0 0 0 0 0 -1.1466 6.8456 -0.8598 H 0 0 0 0 0 0 0.6182 6.8079 -1.0935 H 0 0 0 0 0 0 -0.0865 5.3320 0.6115 H 0 0 0 0 0 0 0.0828 3.3455 1.9737 H 0 0 0 0 0 0 -0.5975 2.9119 -2.9209 H 0 0 0 0 0 0 -2.8810 -4.4336 -0.6302 H 0 0 0 0 0 0 -5.5350 -2.0122 3.1838 H 0 0 0 0 0 0 -6.5710 -1.3214 1.9567 H 0 0 0 0 0 0 -7.5033 -3.4259 3.0588 H 0 0 0 0 0 0 -7.4292 -3.4869 1.3130 H 0 0 0 0 0 0 -5.3343 -4.6931 3.1646 H 0 0 0 0 0 0 -6.5691 -5.6123 2.3393 H 0 0 0 0 0 0 -5.6323 -5.1139 0.1648 H 0 0 0 0 0 0 -4.2937 -5.5982 1.1814 H 0 0 0 0 0 0 -0.0481 -2.3747 -2.7731 H 0 0 0 0 0 0 -0.9875 -3.7103 -2.2598 H 0 0 0 0 0 0 0.6352 1.3540 2.9528 H 0 0 0 0 0 0 -1.1354 1.3601 2.7575 H 0 0 0 0 0 0 -0.2598 -0.1593 2.8979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03937541 > 51.5227 > 0.000120763 > 1 > ZINC03937541-2737 $$$$ ZINC03938038 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.3134 -0.3541 3.4013 C 0 0 0 0 0 0 3.0459 -0.4992 2.2071 C 0 0 0 0 0 0 2.4892 -1.2014 1.1199 C 0 0 0 0 0 0 1.1979 -1.7566 1.2205 C 0 0 0 0 0 0 0.4688 -1.6152 2.4214 C 0 0 0 0 0 0 1.0250 -0.9129 3.5085 C 0 0 0 0 0 0 0.6781 -2.4432 0.1531 O 0 0 0 0 0 0 -0.5199 -2.0122 -0.3554 C 0 0 0 0 0 0 -0.6702 -0.7046 -0.8629 C 0 0 0 0 0 0 -1.9070 -0.2924 -1.3956 C 0 0 0 0 0 0 -2.9938 -1.1876 -1.4345 C 0 0 0 0 0 0 -2.8471 -2.4995 -0.9378 C 0 0 0 0 0 0 -1.6094 -2.9030 -0.3914 C 0 0 0 0 0 0 -4.0058 -3.4841 -0.9991 C 0 0 0 0 0 0 -3.7039 -4.7243 -1.7214 N 0 0 0 0 0 0 -3.9309 -6.0102 -1.0806 C 0 0 0 0 0 0 -3.1137 -6.8965 -1.9910 C 0 0 0 0 0 0 -2.9002 -8.0924 -1.8085 O 0 0 0 0 0 0 -2.6215 -6.1543 -2.9820 N 0 0 0 0 0 0 -2.9600 -4.8653 -2.8364 C 0 0 0 0 0 0 -2.5776 -3.9733 -3.5904 O 0 0 0 0 0 0 -1.7380 -6.6522 -4.0412 C 0 0 0 0 0 0 -0.2574 -6.3834 -3.6948 C 0 0 0 0 0 0 0.8480 -8.2893 -4.8461 C 0 0 0 0 0 0 1.7260 -8.6888 -6.0454 C 0 0 0 0 0 0 3.0847 -7.9774 -5.9995 C 0 0 0 0 0 0 2.8836 -6.4603 -5.8889 C 0 0 0 0 0 0 1.9826 -6.1052 -4.6928 C 0 0 0 0 0 0 2.7397 0.1855 4.2353 H 0 0 0 0 0 0 4.0346 -0.0711 2.1258 H 0 0 0 0 0 0 3.0527 -1.3109 0.2054 H 0 0 0 0 0 0 -0.5200 -2.0409 2.5087 H 0 0 0 0 0 0 0.4631 -0.8018 4.4248 H 0 0 0 0 0 0 0.1613 -0.0151 -0.8376 H 0 0 0 0 0 0 -2.0209 0.7120 -1.7778 H 0 0 0 0 0 0 -3.9348 -0.8610 -1.8545 H 0 0 0 0 0 0 -1.4867 -3.8998 0.0042 H 0 0 0 0 0 0 -4.3217 -3.7050 0.0216 H 0 0 0 0 0 0 -4.8603 -3.0101 -1.4847 H 0 0 0 0 0 0 -3.5478 -6.0393 -0.0598 H 0 0 0 0 0 0 -4.9841 -6.2925 -1.0945 H 0 0 0 0 0 0 -1.9273 -7.7160 -4.1921 H 0 0 0 0 0 0 -2.0050 -6.1643 -4.9811 H 0 0 0 0 0 0 -0.1342 -5.3110 -3.5273 H 0 0 0 0 0 0 0.0148 -6.8698 -2.7556 H 0 0 0 0 0 0 1.2974 -8.6541 -3.9201 H 0 0 0 0 0 0 -0.1165 -8.7892 -4.9387 H 0 0 0 0 0 0 1.2157 -8.4513 -6.9807 H 0 0 0 0 0 0 1.8769 -9.7701 -6.0519 H 0 0 0 0 0 0 3.6672 -8.2173 -6.8912 H 0 0 0 0 0 0 3.6663 -8.3392 -5.1494 H 0 0 0 0 0 0 2.4495 -6.0764 -6.8139 H 0 0 0 0 0 0 3.8520 -5.9670 -5.7844 H 0 0 0 0 0 0 1.8271 -5.0246 -4.6767 H 0 0 0 0 0 0 2.4846 -6.3625 -3.7577 H 0 0 0 0 0 0 0.6732 -6.8107 -4.7722 N 0 3 0 0 0 0 0.2559 -6.5158 -5.6446 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03938038 > 39.009 > 8.08536e-05 > 1 > ZINC03938038-2738 $$$$ ZINC03940564 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.0671 5.0872 -4.3491 C 0 0 0 0 0 0 -3.5038 5.1992 -3.0153 C 0 0 0 0 0 0 -2.7513 4.6190 -1.9757 C 0 0 0 0 0 0 -1.5586 3.9221 -2.2672 C 0 0 0 0 0 0 -1.1226 3.8160 -3.6049 C 0 0 0 0 0 0 -1.8761 4.3963 -4.6434 C 0 0 0 0 0 0 -0.7460 3.2904 -1.1511 C 0 0 0 0 0 0 -0.8198 1.7441 -1.1333 C 0 0 2 0 0 0 -0.4368 1.4172 -2.1021 H 0 0 0 0 0 0 -2.2700 1.1940 -1.0147 C 0 0 0 0 0 0 -2.8475 1.2796 0.4154 C 0 0 0 0 0 0 -1.8798 0.5751 1.3769 C 0 0 1 0 0 0 -1.7614 -0.4664 1.0660 H 0 0 0 0 0 0 -0.5234 1.2631 1.3363 C 0 0 2 0 0 0 -0.6464 2.3248 1.5588 H 0 0 0 0 0 0 0.1106 1.1270 -0.0564 C 0 0 0 0 0 0 0.1766 0.6299 2.5311 C 0 0 0 0 0 0 -0.9617 0.5154 3.5653 C 0 0 0 0 0 0 -3.2698 -0.4115 3.2021 C 0 0 0 0 0 0 -3.8842 -0.0675 4.5658 C 0 0 0 0 0 0 -4.2816 1.2932 4.4837 O 0 0 0 0 0 0 -4.8370 1.8816 5.5987 C 0 0 0 0 0 0 -5.0891 1.2067 6.8210 C 0 0 0 0 0 0 -5.6570 1.8956 7.9112 C 0 0 0 0 0 0 -5.9783 3.2610 7.7934 C 0 0 0 0 0 0 -5.7343 3.9352 6.5848 C 0 0 0 0 0 0 -5.1689 3.2477 5.4950 C 0 0 0 0 0 0 -6.5255 3.9419 8.8381 O 0 0 0 0 0 0 -3.6429 5.5349 -5.1468 H 0 0 0 0 0 0 -4.4155 5.7347 -2.7921 H 0 0 0 0 0 0 -3.0969 4.7156 -0.9573 H 0 0 0 0 0 0 -0.2086 3.2909 -3.8427 H 0 0 0 0 0 0 -1.5394 4.3148 -5.6672 H 0 0 0 0 0 0 -1.0730 3.7100 -0.2005 H 0 0 0 0 0 0 0.2900 3.6098 -1.2756 H 0 0 0 0 0 0 -2.9357 1.6959 -1.7184 H 0 0 0 0 0 0 -2.2679 0.1489 -1.3289 H 0 0 0 0 0 0 -2.9908 2.3241 0.6962 H 0 0 0 0 0 0 -3.8323 0.8115 0.4361 H 0 0 0 0 0 0 0.2801 0.0736 -0.2862 H 0 0 0 0 0 0 1.0925 1.6026 -0.0816 H 0 0 0 0 0 0 0.5531 -0.3611 2.2698 H 0 0 0 0 0 0 1.0199 1.2214 2.8917 H 0 0 0 0 0 0 -0.8617 -0.4090 4.1371 H 0 0 0 0 0 0 -0.9236 1.3436 4.2752 H 0 0 0 0 0 0 -4.0715 -0.4107 2.4621 H 0 0 0 0 0 0 -2.8521 -1.4197 3.2043 H 0 0 0 0 0 0 -4.7397 -0.7142 4.7689 H 0 0 0 0 0 0 -3.1522 -0.2074 5.3633 H 0 0 0 0 0 0 -4.8651 0.1605 6.9598 H 0 0 0 0 0 0 -5.8441 1.3676 8.8352 H 0 0 0 0 0 0 -5.9857 4.9828 6.4946 H 0 0 0 0 0 0 -4.9948 3.7828 4.5733 H 0 0 0 0 0 0 -6.6986 3.4251 9.6104 H 0 0 0 0 0 0 -2.2447 0.5897 2.8086 N 0 3 2 0 0 0 -2.6469 1.5007 2.9986 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 55 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03940564 > 8_R_7_16_10_9 > 12_S_55_14_11_13 > 14_R_12_17_16_15 > 55_R_12_19_18_56 > 66.4874 > 4.47149e-05 > 1 > 8_R_7_16_10_9 > 12_S_55_14_11_13 > 14_R_12_17_16_15 > 55_R_12_19_18_56 > 8_R_7_16_10_9 > 12_S_55_14_11_13 > 14_R_12_17_16_15 > 55_R_12_19_18_56 > ZINC03940564-2739 $$$$ ZINC03940585 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 2.9424 4.3457 -0.0891 C 0 0 0 0 0 0 1.5645 4.5070 0.1501 C 0 0 0 0 0 0 0.7538 3.3808 0.3896 C 0 0 0 0 0 0 1.3176 2.0870 0.3870 C 0 0 0 0 0 0 2.7014 1.9302 0.1540 C 0 0 0 0 0 0 3.5108 3.0577 -0.0850 C 0 0 0 0 0 0 0.4394 0.8733 0.6349 C 0 0 0 0 0 0 -0.5919 0.6060 -0.4926 C 0 0 0 0 0 0 -0.0056 0.5974 -1.9393 C 0 0 0 0 0 0 0.2820 -0.8173 -2.4893 C 0 0 1 0 0 0 0.6377 -0.7347 -3.5182 H 0 0 0 0 0 0 1.2718 -1.5995 -1.6058 C 0 0 0 0 0 0 0.3806 -2.3518 -0.5985 C 0 0 0 0 0 0 -1.0516 -1.9163 -0.9560 C 0 0 1 0 0 0 -1.7751 -2.7107 -0.7608 H 0 0 0 0 0 0 -1.4884 -0.6341 -0.2059 C 0 0 0 0 0 0 -1.1316 -2.7181 -3.3297 C 0 0 0 0 0 0 -2.6026 -2.6733 -3.6281 C 0 0 0 0 0 0 -3.2595 -3.7299 -4.1442 N 0 0 0 0 0 0 -2.8610 -4.6267 -4.3888 H 0 0 0 0 0 0 -4.5814 -3.3439 -4.2940 C 0 0 0 0 0 0 -5.7414 -3.9682 -4.7651 C 0 0 0 0 0 0 -6.9277 -3.2151 -4.7578 C 0 0 0 0 0 0 -6.9811 -1.9407 -4.3204 N 0 0 0 0 0 0 -5.8672 -1.3228 -3.8655 C 0 0 0 0 0 0 -4.6172 -1.9999 -3.8293 C 0 0 0 0 0 0 -3.3571 -1.5900 -3.4096 N 0 0 0 0 0 0 3.5648 5.2114 -0.2671 H 0 0 0 0 0 0 1.1315 5.4973 0.1557 H 0 0 0 0 0 0 -0.3008 3.5203 0.5792 H 0 0 0 0 0 0 3.1557 0.9504 0.1626 H 0 0 0 0 0 0 4.5709 2.9382 -0.2584 H 0 0 0 0 0 0 -0.0833 1.0352 1.5794 H 0 0 0 0 0 0 1.0808 0.0118 0.8064 H 0 0 0 0 0 0 -1.2544 1.4729 -0.4499 H 0 0 0 0 0 0 -0.7246 1.0821 -2.6027 H 0 0 0 0 0 0 0.8902 1.2146 -2.0163 H 0 0 0 0 0 0 1.8391 -2.3137 -2.2049 H 0 0 0 0 0 0 2.0012 -0.9469 -1.1239 H 0 0 0 0 0 0 0.4968 -3.4280 -0.7373 H 0 0 0 0 0 0 0.6359 -2.1476 0.4418 H 0 0 0 0 0 0 -1.5464 -0.8238 0.8676 H 0 0 0 0 0 0 -2.5121 -0.3978 -0.5043 H 0 0 0 0 0 0 -0.5817 -2.5606 -4.2587 H 0 0 0 0 0 0 -0.8369 -3.6754 -2.8972 H 0 0 0 0 0 0 -5.7452 -4.9868 -5.1255 H 0 0 0 0 0 0 -7.8545 -3.6443 -5.1094 H 0 0 0 0 0 0 -5.9665 -0.3015 -3.5286 H 0 0 0 0 0 0 -0.9726 -1.5815 -2.3892 N 0 3 0 0 0 0 -1.7796 -1.0066 -2.6347 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 49 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 49 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 49 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03940585 > 10_R_49_9_12_11 > 14_S_49_16_13_15 > 48.1688 > 0.000107691 > 1 > 10_R_49_9_12_11 > 14_S_49_16_13_15 > 10_R_49_9_12_11 > 14_S_49_16_13_15 > ZINC03940585-2740 $$$$ ZINC03940585 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 3.7414 3.9802 -0.1521 C 0 0 0 0 0 0 2.4404 4.4996 -0.2910 C 0 0 0 0 0 0 1.3232 3.6682 -0.0829 C 0 0 0 0 0 0 1.5029 2.3110 0.2612 C 0 0 0 0 0 0 2.8098 1.7965 0.4086 C 0 0 0 0 0 0 3.9256 2.6299 0.2003 C 0 0 0 0 0 0 0.2973 1.4135 0.4724 C 0 0 0 0 0 0 -0.5193 1.1516 -0.8215 C 0 0 0 0 0 0 0.3239 0.7251 -2.0635 C 0 0 0 0 0 0 0.3367 -0.7985 -2.3145 C 0 0 1 0 0 0 0.9149 -1.0022 -3.2186 H 0 0 0 0 0 0 0.8921 -1.5815 -1.1105 C 0 0 0 0 0 0 -0.3471 -1.9091 -0.2605 C 0 0 0 0 0 0 -1.5121 -1.2502 -1.0193 C 0 0 1 0 0 0 -2.4396 -1.8050 -0.8714 H 0 0 0 0 0 0 -1.7418 0.2185 -0.5827 C 0 0 0 0 0 0 -1.2526 -2.5062 -3.1999 C 0 0 0 0 0 0 -2.6909 -2.9010 -3.4611 C 0 0 0 0 0 0 -3.4684 -2.4753 -4.4775 N 0 0 0 0 0 0 -3.1852 -1.8467 -5.2242 H 0 0 0 0 0 0 -4.7269 -3.0711 -4.4079 C 0 0 0 0 0 0 -5.8687 -2.9642 -5.1929 C 0 0 0 0 0 0 -6.9670 -3.7582 -4.7886 C 0 0 0 0 0 0 -6.9387 -4.5754 -3.7147 N 0 0 0 0 0 0 -5.8172 -4.6602 -2.9823 C 0 0 0 0 0 0 -4.6880 -3.9138 -3.2983 C 0 0 0 0 0 0 4.5984 4.6223 -0.3025 H 0 0 0 0 0 0 2.3029 5.5410 -0.5469 H 0 0 0 0 0 0 0.3319 4.0867 -0.1807 H 0 0 0 0 0 0 2.9729 0.7674 0.6927 H 0 0 0 0 0 0 4.9268 2.2402 0.3217 H 0 0 0 0 0 0 -0.3382 1.8920 1.2202 H 0 0 0 0 0 0 0.6340 0.4876 0.9338 H 0 0 0 0 0 0 -0.9281 2.1343 -1.0670 H 0 0 0 0 0 0 -0.0822 1.2239 -2.9454 H 0 0 0 0 0 0 1.3485 1.0949 -2.0011 H 0 0 0 0 0 0 1.3795 -2.5026 -1.4353 H 0 0 0 0 0 0 1.6448 -1.0139 -0.5602 H 0 0 0 0 0 0 -0.4800 -2.9907 -0.2038 H 0 0 0 0 0 0 -0.2629 -1.5594 0.7698 H 0 0 0 0 0 0 -2.0438 0.2576 0.4665 H 0 0 0 0 0 0 -2.5965 0.6200 -1.1303 H 0 0 0 0 0 0 -0.7757 -2.4171 -4.1782 H 0 0 0 0 0 0 -0.7694 -3.3438 -2.6928 H 0 0 0 0 0 0 -5.9477 -2.3291 -6.0655 H 0 0 0 0 0 0 -7.8927 -3.7330 -5.3450 H 0 0 0 0 0 0 -5.8375 -5.3308 -2.1358 H 0 0 0 0 0 0 -1.0730 -1.2343 -2.4340 N 0 3 0 0 0 0 -1.5654 -0.4916 -2.9112 H 0 0 0 0 0 0 -3.4135 -3.7893 -2.7507 N 0 3 0 0 0 0 -3.0843 -4.3330 -1.9567 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 48 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 48 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 50 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 50 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03940585 > 10_R_48_9_12_11 > 14_S_48_16_13_15 > 138.739 > 7.47369e-05 > 1 > 10_R_48_9_12_11 > 14_S_48_16_13_15 > 10_R_48_9_12_11 > 14_S_48_16_13_15 > ZINC03940585-2741 $$$$ ZINC03940585 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 3.1614 4.2802 -0.8545 C 0 0 0 0 0 0 1.7883 4.5898 -0.8788 C 0 0 0 0 0 0 0.8431 3.6381 -0.4501 C 0 0 0 0 0 0 1.2674 2.3700 0.0014 C 0 0 0 0 0 0 2.6460 2.0662 0.0312 C 0 0 0 0 0 0 3.5899 3.0194 -0.3975 C 0 0 0 0 0 0 0.2456 1.3416 0.4530 C 0 0 0 0 0 0 -0.6601 0.8148 -0.6910 C 0 0 0 0 0 0 0.0964 0.3416 -1.9718 C 0 0 0 0 0 0 0.3062 -1.1871 -2.0457 C 0 0 1 0 0 0 0.7931 -1.4351 -2.9908 H 0 0 0 0 0 0 1.0941 -1.7297 -0.8387 C 0 0 0 0 0 0 0.0130 -2.0945 0.1975 C 0 0 0 0 0 0 -1.3125 -1.6987 -0.4771 C 0 0 1 0 0 0 -2.1315 -2.3538 -0.1726 H 0 0 0 0 0 0 -1.7065 -0.2274 -0.1982 C 0 0 0 0 0 0 -1.1822 -3.1595 -2.5101 C 0 0 0 0 0 0 -2.5625 -3.0687 -3.0988 C 0 0 0 0 0 0 -3.1747 -1.9015 -3.3332 N 0 0 0 0 0 0 -2.9869 -5.1282 -3.3420 H 0 0 0 0 0 0 -4.3927 -2.2988 -3.8751 C 0 0 0 0 0 0 -5.4801 -1.5487 -4.3284 C 0 0 0 0 0 0 -6.6026 -2.2316 -4.8294 C 0 0 0 0 0 0 -6.6768 -3.5768 -4.8875 N 0 0 0 0 0 0 -5.6408 -4.3201 -4.4560 C 0 0 0 0 0 0 -4.4831 -3.7121 -3.9414 C 0 0 0 0 0 0 -3.2749 -4.1616 -3.4273 N 0 0 0 0 0 0 3.8864 5.0137 -1.1783 H 0 0 0 0 0 0 1.4617 5.5616 -1.2212 H 0 0 0 0 0 0 -0.2070 3.8923 -0.4671 H 0 0 0 0 0 0 2.9930 1.1075 0.3874 H 0 0 0 0 0 0 4.6455 2.7888 -0.3700 H 0 0 0 0 0 0 -0.3707 1.8091 1.2231 H 0 0 0 0 0 0 0.7691 0.5324 0.9571 H 0 0 0 0 0 0 -1.2313 1.6940 -0.9961 H 0 0 0 0 0 0 -0.4831 0.6492 -2.8445 H 0 0 0 0 0 0 1.0522 0.8535 -2.0893 H 0 0 0 0 0 0 1.6568 -2.6221 -1.1177 H 0 0 0 0 0 0 1.8198 -1.0084 -0.4604 H 0 0 0 0 0 0 0.0360 -3.1685 0.3895 H 0 0 0 0 0 0 0.1568 -1.6074 1.1625 H 0 0 0 0 0 0 -1.9160 -0.0856 0.8638 H 0 0 0 0 0 0 -2.6558 -0.0282 -0.7002 H 0 0 0 0 0 0 -0.4681 -3.3451 -3.3137 H 0 0 0 0 0 0 -1.1104 -3.9618 -1.7742 H 0 0 0 0 0 0 -5.4657 -0.4711 -4.3033 H 0 0 0 0 0 0 -7.4637 -1.6876 -5.1920 H 0 0 0 0 0 0 -5.7454 -5.3931 -4.5237 H 0 0 0 0 0 0 -1.0214 -1.8100 -1.9170 N 0 3 0 0 0 0 -1.7324 -1.2938 -2.4415 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 49 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 49 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 21 1 0 0 0 20 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03940585 > 10_R_49_9_12_11 > 14_S_49_16_13_15 > 1.54386 > 9.56018e-05 > 1 > 10_R_49_9_12_11 > 14_S_49_16_13_15 > 10_R_49_9_12_11 > 14_S_49_16_13_15 > ZINC03940585-2742 $$$$ ZINC03940821 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.7156 -9.1267 -1.2568 C 0 0 0 0 0 0 -1.4587 -8.8863 1.1766 C 0 0 0 0 0 0 0.5485 -9.1958 -0.2293 C 0 0 0 0 0 0 1.3980 -8.4759 -1.3104 C 0 0 1 0 0 0 0.9570 -8.7108 -2.2794 H 0 0 0 0 0 0 1.2643 -6.9584 -1.1687 C 0 0 0 0 0 0 0.6506 -6.1995 -2.1885 C 0 0 0 0 0 0 0.5143 -4.8059 -2.0491 C 0 0 0 0 0 0 0.9922 -4.1408 -0.9036 C 0 0 0 0 0 0 1.5996 -4.9048 0.1234 C 0 0 0 0 0 0 1.7309 -6.3003 -0.0095 C 0 0 0 0 0 0 0.8323 -2.7726 -0.8738 O 0 0 0 0 0 0 1.4959 -2.0447 0.1140 C 0 0 2 0 0 0 1.1968 -2.3702 1.1106 H 0 0 0 0 0 0 1.1684 -0.6008 -0.1050 C 0 0 0 0 0 0 -0.0731 0.0610 -0.0815 C 0 0 0 0 0 0 -0.0876 1.4544 -0.3212 C 0 0 0 0 0 0 1.1174 2.1545 -0.5764 C 0 0 0 0 0 0 2.3535 1.4694 -0.5960 C 0 0 0 0 0 0 2.3373 0.0848 -0.3542 C 0 0 0 0 0 0 3.4326 -0.8775 -0.3104 C 0 0 0 0 0 0 4.6257 -0.6425 -0.4848 O 0 0 0 0 0 0 2.9005 -2.0996 -0.0209 O 0 0 0 0 0 0 2.8756 -8.9902 -1.4103 C 0 0 0 0 0 0 3.8217 -8.0024 -2.1442 C 0 0 0 0 0 0 5.2523 -8.5443 -2.3229 C 0 0 0 0 0 0 5.2565 -9.9121 -3.0168 C 0 0 0 0 0 0 4.3736 -10.9121 -2.2597 C 0 0 0 0 0 0 2.9384 -10.3795 -2.0947 C 0 0 0 0 0 0 3.3716 -9.1444 -0.0968 O 0 0 0 0 0 0 -1.8424 -10.2105 -1.2347 H 0 0 0 0 0 0 -2.7050 -8.6722 -1.1827 H 0 0 0 0 0 0 -1.3133 -8.8530 -2.2324 H 0 0 0 0 0 0 -0.8558 -8.4408 1.9700 H 0 0 0 0 0 0 -2.4482 -8.4290 1.2291 H 0 0 0 0 0 0 -1.5662 -9.9512 1.3907 H 0 0 0 0 0 0 0.5356 -10.2746 -0.3876 H 0 0 0 0 0 0 1.0223 -9.0433 0.7418 H 0 0 0 0 0 0 0.2962 -6.6652 -3.0975 H 0 0 0 0 0 0 0.0588 -4.2282 -2.8419 H 0 0 0 0 0 0 1.9942 -4.4412 1.0155 H 0 0 0 0 0 0 2.2261 -6.8566 0.7753 H 0 0 0 0 0 0 -0.9890 -0.4792 0.1087 H 0 0 0 0 0 0 -1.0252 1.9920 -0.3120 H 0 0 0 0 0 0 1.0922 3.2196 -0.7590 H 0 0 0 0 0 0 3.2824 1.9876 -0.7904 H 0 0 0 0 0 0 3.4099 -7.7746 -3.1288 H 0 0 0 0 0 0 3.8832 -7.0478 -1.6201 H 0 0 0 0 0 0 5.7512 -8.6179 -1.3559 H 0 0 0 0 0 0 5.8415 -7.8358 -2.9073 H 0 0 0 0 0 0 6.2773 -10.2920 -3.0862 H 0 0 0 0 0 0 4.9011 -9.8065 -4.0432 H 0 0 0 0 0 0 4.8111 -11.1283 -1.2842 H 0 0 0 0 0 0 4.3554 -11.8620 -2.7962 H 0 0 0 0 0 0 2.3553 -11.1147 -1.5400 H 0 0 0 0 0 0 2.4834 -10.3181 -3.0847 H 0 0 0 0 0 0 4.2963 -9.3500 -0.1625 H 0 0 0 0 0 0 -0.8394 -8.6644 -0.1524 N 0 3 0 0 0 0 -0.7352 -7.6601 -0.2524 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 58 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 58 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 58 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03940821 > 4_R_24_3_6_5 > 13_S_23_12_15_14 > 62.762 > 7.84816e-05 > 1 > 4_R_24_3_6_5 > 13_S_23_12_15_14 > 4_R_24_3_6_5 > 13_S_23_12_15_14 > ZINC03940821-2743 $$$$ ZINC03941114 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.5405 -4.8787 1.0176 C 0 0 0 0 0 0 -1.2464 -4.0825 2.1406 C 0 0 0 0 0 0 -1.3161 -2.6791 2.0484 C 0 0 0 0 0 0 -1.6807 -2.0672 0.8296 C 0 0 0 0 0 0 -1.9779 -2.8687 -0.2939 C 0 0 0 0 0 0 -1.9072 -4.2719 -0.1986 C 0 0 0 0 0 0 -1.7422 -0.5581 0.7243 C 0 0 0 0 0 0 -0.3977 0.0195 0.2432 C 0 0 0 0 0 0 -1.1757 2.0484 -0.9669 C 0 0 0 0 0 0 -1.2164 3.5888 -0.9640 C 0 0 0 0 0 0 0.1845 4.1903 -0.8997 C 0 0 0 0 0 0 0.6636 5.1293 -1.7554 C 0 0 0 0 0 0 1.9812 5.6632 -1.6209 C 0 0 0 0 0 0 3.0628 6.0231 -1.4234 N 0 0 0 0 0 0 -0.1137 5.7966 -2.7965 C 0 0 0 0 0 0 0.2296 5.8834 -4.0877 N 0 0 0 0 0 0 -0.8280 6.5744 -4.6472 C 0 0 0 0 0 0 -1.0932 7.0094 -5.9614 C 0 0 0 0 0 0 -2.2917 7.7026 -6.2479 C 0 0 0 0 0 0 -3.2348 7.9641 -5.2275 C 0 0 0 0 0 0 -2.9874 7.5336 -3.9072 C 0 0 0 0 0 0 -1.7897 6.8495 -3.6476 C 0 0 0 0 0 0 -1.3298 6.3271 -2.4529 O 0 0 0 0 0 0 1.0046 3.5918 0.2387 C 0 0 0 0 0 0 0.9968 2.0530 0.1987 C 0 0 0 0 0 0 -1.4903 -5.9563 1.0906 H 0 0 0 0 0 0 -0.9713 -4.5531 3.0743 H 0 0 0 0 0 0 -1.0917 -2.0865 2.9239 H 0 0 0 0 0 0 -2.2666 -2.4230 -1.2350 H 0 0 0 0 0 0 -2.1383 -4.8876 -1.0568 H 0 0 0 0 0 0 -2.0133 -0.1498 1.6994 H 0 0 0 0 0 0 -2.5573 -0.3041 0.0461 H 0 0 0 0 0 0 -0.1272 -0.4014 -0.7274 H 0 0 0 0 0 0 0.3725 -0.3154 0.9412 H 0 0 0 0 0 0 -0.7438 1.6968 -1.9065 H 0 0 0 0 0 0 -2.1998 1.6752 -0.9404 H 0 0 0 0 0 0 -1.7860 3.9507 -0.1062 H 0 0 0 0 0 0 -1.7610 3.9215 -1.8479 H 0 0 0 0 0 0 -0.3725 6.8150 -6.7421 H 0 0 0 0 0 0 -2.4881 8.0406 -7.2576 H 0 0 0 0 0 0 -4.1456 8.5009 -5.4626 H 0 0 0 0 0 0 -3.6951 7.7314 -3.1161 H 0 0 0 0 0 0 0.5843 3.9429 1.1830 H 0 0 0 0 0 0 2.0371 3.9448 0.2273 H 0 0 0 0 0 0 1.5351 1.6744 1.0699 H 0 0 0 0 0 0 1.5439 1.7037 -0.6799 H 0 0 0 0 0 0 -0.3876 1.5063 0.1758 N 0 3 2 0 0 0 -0.8300 1.8305 1.0253 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 3 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03941114 > 70.7673 > 8.48126e-05 > 1 > 47_S_8_9_25_48 > 47_S_8_9_25_48 > ZINC03941114-2744 $$$$ ZINC03941115 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.1627 2.7496 -3.5514 C 0 0 0 0 0 0 -1.1472 3.5079 -2.9388 C 0 0 0 0 0 0 -0.4401 2.9834 -1.8398 C 0 0 0 0 0 0 -0.7483 1.6960 -1.3493 C 0 0 0 0 0 0 -1.7653 0.9370 -1.9678 C 0 0 0 0 0 0 -2.4706 1.4643 -3.0666 C 0 0 0 0 0 0 0.0007 1.1358 -0.1589 C 0 0 0 0 0 0 -0.7285 1.4614 1.1584 C 0 0 0 0 0 0 -0.0719 -0.4976 2.5426 C 0 0 0 0 0 0 0.7569 -0.9645 3.7544 C 0 0 0 0 0 0 0.3175 -0.2545 5.0540 C 0 0 0 0 0 0 0.3850 1.2708 4.8255 C 0 0 0 0 0 0 -0.4387 1.6977 3.5958 C 0 0 0 0 0 0 1.0967 -0.7208 6.3163 C 0 0 1 0 0 0 2.1514 -0.4796 6.1823 H 0 0 0 0 0 0 0.6992 0.0168 7.5290 C 0 0 0 0 0 0 0.3872 0.6160 8.4677 N 0 0 0 0 0 0 1.0100 -2.2005 6.5264 C 0 0 0 0 0 0 -0.1036 -2.8898 6.8138 N 0 0 0 0 0 0 0.3383 -4.1987 6.8488 C 0 0 0 0 0 0 -0.3161 -5.4180 7.1160 C 0 0 0 0 0 0 0.4047 -6.6333 7.0614 C 0 0 0 0 0 0 1.7805 -6.6412 6.7354 C 0 0 0 0 0 0 2.4500 -5.4302 6.4609 C 0 0 0 0 0 0 1.7139 -4.2373 6.5257 C 0 0 0 0 0 0 2.1369 -2.9422 6.2909 O 0 0 0 0 0 0 -2.7024 3.1520 -4.3975 H 0 0 0 0 0 0 -0.9099 4.4921 -3.3184 H 0 0 0 0 0 0 0.3394 3.5798 -1.3877 H 0 0 0 0 0 0 -2.0134 -0.0537 -1.6147 H 0 0 0 0 0 0 -3.2471 0.8830 -3.5441 H 0 0 0 0 0 0 0.1065 0.0608 -0.3073 H 0 0 0 0 0 0 1.0112 1.5479 -0.1553 H 0 0 0 0 0 0 -0.8405 2.5463 1.2131 H 0 0 0 0 0 0 -1.7420 1.0549 1.1436 H 0 0 0 0 0 0 -1.1124 -0.8054 2.6674 H 0 0 0 0 0 0 0.2960 -1.0094 1.6529 H 0 0 0 0 0 0 1.8197 -0.7926 3.5746 H 0 0 0 0 0 0 0.6428 -2.0458 3.8563 H 0 0 0 0 0 0 -0.7284 -0.5139 5.2343 H 0 0 0 0 0 0 1.4234 1.5877 4.7119 H 0 0 0 0 0 0 0.0044 1.8019 5.7007 H 0 0 0 0 0 0 -0.3346 2.7758 3.4571 H 0 0 0 0 0 0 -1.4996 1.5096 3.7759 H 0 0 0 0 0 0 -1.3653 -5.4139 7.3710 H 0 0 0 0 0 0 -0.0995 -7.5670 7.2761 H 0 0 0 0 0 0 2.3202 -7.5795 6.7028 H 0 0 0 0 0 0 3.5016 -5.4175 6.2164 H 0 0 0 0 0 0 -0.0031 0.9806 2.3658 N 0 3 0 0 0 0 0.9684 1.2231 2.2266 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 3 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03941115 > 14_S_18_16_11_15 > 76.3454 > 0.000118098 > 1 > 14_S_18_16_11_15 > 14_S_18_16_11_15 > ZINC03941115-2745 $$$$ ZINC03941116 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.4597 -2.6373 1.2548 C 0 0 0 0 0 0 -1.3712 -2.0210 0.1756 C 0 0 0 0 0 0 -1.4247 -0.4675 0.1455 C 0 0 1 0 0 0 -1.9914 0.0207 1.4207 C 0 0 0 0 0 0 -2.4640 0.4084 2.4039 N 0 0 0 0 0 0 -0.0232 0.0708 -0.0323 C 0 0 0 0 0 0 0.6476 0.0912 -1.1985 N 0 0 0 0 0 0 1.9023 0.5404 -0.8323 C 0 0 0 0 0 0 3.0740 0.7975 -1.5729 C 0 0 0 0 0 0 4.2360 1.2646 -0.9162 C 0 0 0 0 0 0 4.2371 1.4780 0.4815 C 0 0 0 0 0 0 3.0732 1.2243 1.2370 C 0 0 0 0 0 0 1.9335 0.7619 0.5624 C 0 0 0 0 0 0 0.6918 0.4429 1.0751 O 0 0 0 0 0 0 -2.3513 0.0537 -1.0144 C 0 0 0 0 0 0 -2.3721 1.6026 -1.1264 C 0 0 0 0 0 0 -3.2635 2.0982 -2.2773 C 0 0 0 0 0 0 -4.6903 0.1154 -2.0759 C 0 0 0 0 0 0 -3.8226 -0.4301 -0.9261 C 0 0 0 0 0 0 -5.5887 2.1443 -3.1552 C 0 0 0 0 0 0 -5.9616 3.6196 -2.9159 C 0 0 0 0 0 0 -6.9519 4.1061 -3.9526 C 0 0 0 0 0 0 -6.4925 4.6366 -5.1775 C 0 0 0 0 0 0 -7.4147 5.0764 -6.1465 C 0 0 0 0 0 0 -8.7971 4.9887 -5.8957 C 0 0 0 0 0 0 -9.2586 4.4629 -4.6741 C 0 0 0 0 0 0 -8.3388 4.0223 -3.7031 C 0 0 0 0 0 0 -0.5216 -3.7262 1.2372 H 0 0 0 0 0 0 0.5882 -2.3756 1.1025 H 0 0 0 0 0 0 -0.7418 -2.3125 2.2574 H 0 0 0 0 0 0 -1.0448 -2.3884 -0.7983 H 0 0 0 0 0 0 -2.3684 -2.4258 0.3391 H 0 0 0 0 0 0 3.0798 0.6293 -2.6390 H 0 0 0 0 0 0 5.1360 1.4572 -1.4861 H 0 0 0 0 0 0 5.1350 1.8324 0.9725 H 0 0 0 0 0 0 3.0548 1.3758 2.3063 H 0 0 0 0 0 0 -1.9374 -0.3336 -1.9479 H 0 0 0 0 0 0 -2.7083 2.0472 -0.1876 H 0 0 0 0 0 0 -1.3652 1.9902 -1.2906 H 0 0 0 0 0 0 -2.8509 1.7717 -3.2344 H 0 0 0 0 0 0 -3.2419 3.1884 -2.2875 H 0 0 0 0 0 0 -4.3491 -0.2956 -3.0287 H 0 0 0 0 0 0 -5.7166 -0.2309 -1.9382 H 0 0 0 0 0 0 -3.8703 -1.5187 -0.9637 H 0 0 0 0 0 0 -4.2628 -0.1435 0.0310 H 0 0 0 0 0 0 -5.1635 2.0152 -4.1527 H 0 0 0 0 0 0 -6.5145 1.5654 -3.1450 H 0 0 0 0 0 0 -6.3977 3.7535 -1.9245 H 0 0 0 0 0 0 -5.0873 4.2696 -2.9580 H 0 0 0 0 0 0 -5.4355 4.7182 -5.3870 H 0 0 0 0 0 0 -7.0647 5.4872 -7.0834 H 0 0 0 0 0 0 -9.5043 5.3306 -6.6387 H 0 0 0 0 0 0 -10.3211 4.4037 -4.4828 H 0 0 0 0 0 0 -8.7137 3.6276 -2.7695 H 0 0 0 0 0 0 -4.6579 1.6012 -2.1292 N 0 3 0 0 0 0 -5.0005 1.9254 -1.2342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 15 1 0 0 0 4 5 3 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 55 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03941116 > 3_R_6_4_15_2 > 88.2859 > 5.79991e-05 > 1 > 3_R_6_4_15_2 > 3_R_6_4_15_2 > ZINC03941116-2746 $$$$ ZINC03941120 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 1.7476 -0.1920 4.7460 C 0 0 0 0 0 0 1.8149 1.1703 4.3978 C 0 0 0 0 0 0 1.0252 1.6691 3.3440 C 0 0 0 0 0 0 0.1645 0.8043 2.6339 C 0 0 0 0 0 0 0.0974 -0.5607 2.9875 C 0 0 0 0 0 0 0.8884 -1.0565 4.0417 C 0 0 0 0 0 0 -0.6746 1.3363 1.4915 C 0 0 0 0 0 0 0.0973 1.2755 0.1601 C 0 0 0 0 0 0 -0.8944 3.2161 -1.0421 C 0 0 0 0 0 0 -1.8075 3.6436 -2.2079 C 0 0 0 0 0 0 -1.2707 3.1456 -3.5721 C 0 0 0 0 0 0 -1.0836 1.6092 -3.4598 C 0 0 0 0 0 0 -0.1642 1.2294 -2.2911 C 0 0 0 0 0 0 -2.1289 3.5993 -4.8104 C 0 0 1 0 0 0 -2.4770 5.0920 -4.8018 C 0 0 0 0 0 0 -2.6346 5.4390 -6.2811 C 0 0 0 0 0 0 -1.6798 4.6116 -6.9240 O 0 0 0 0 0 0 -1.3140 3.5724 -6.1146 C 0 0 0 0 0 0 -0.3540 2.8037 -6.4031 N 0 0 0 0 0 0 -3.3932 2.7665 -4.9649 C 0 0 0 0 0 0 -3.5880 1.6982 -5.7573 N 0 0 0 0 0 0 -4.8678 1.2874 -5.4499 C 0 0 0 0 0 0 -5.6792 0.2445 -5.9397 C 0 0 0 0 0 0 -6.9753 0.0489 -5.4095 C 0 0 0 0 0 0 -7.4681 0.8888 -4.3843 C 0 0 0 0 0 0 -6.6661 1.9337 -3.8790 C 0 0 0 0 0 0 -5.3852 2.1083 -4.4255 C 0 0 0 0 0 0 -4.4193 3.0380 -4.0921 O 0 0 0 0 0 0 2.3518 -0.5733 5.5576 H 0 0 0 0 0 0 2.4719 1.8319 4.9452 H 0 0 0 0 0 0 1.0876 2.7190 3.0957 H 0 0 0 0 0 0 -0.5594 -1.2399 2.4629 H 0 0 0 0 0 0 0.8354 -2.1010 4.3162 H 0 0 0 0 0 0 -0.9706 2.3556 1.7406 H 0 0 0 0 0 0 -1.5953 0.7534 1.4322 H 0 0 0 0 0 0 0.3980 0.2379 0.0006 H 0 0 0 0 0 0 1.0234 1.8501 0.2284 H 0 0 0 0 0 0 -1.3339 3.5709 -0.1096 H 0 0 0 0 0 0 0.0763 3.7081 -1.1334 H 0 0 0 0 0 0 -1.8880 4.7314 -2.2016 H 0 0 0 0 0 0 -2.8182 3.2690 -2.0388 H 0 0 0 0 0 0 -0.2820 3.5937 -3.6942 H 0 0 0 0 0 0 -0.6621 1.2028 -4.3802 H 0 0 0 0 0 0 -2.0465 1.1102 -3.3381 H 0 0 0 0 0 0 0.8400 1.6242 -2.4601 H 0 0 0 0 0 0 -0.0706 0.1422 -2.2559 H 0 0 0 0 0 0 -3.3558 5.3498 -4.2104 H 0 0 0 0 0 0 -1.6396 5.6704 -4.4085 H 0 0 0 0 0 0 -2.4471 6.4944 -6.4815 H 0 0 0 0 0 0 -3.6333 5.1925 -6.6458 H 0 0 0 0 0 0 0.0295 3.0115 -7.3163 H 0 0 0 0 0 0 -5.3037 -0.3932 -6.7263 H 0 0 0 0 0 0 -7.5985 -0.7475 -5.7961 H 0 0 0 0 0 0 -8.4658 0.7309 -3.9938 H 0 0 0 0 0 0 -7.0304 2.5890 -3.1025 H 0 0 0 0 0 0 -0.7055 1.7388 -1.0036 N 0 3 0 0 0 0 -1.6208 1.3204 -0.9058 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 56 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 51 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03941120 > 14_S_20_18_11_15 > 84.0891 > 0.000157684 > 1 > 14_S_20_18_11_15 > 14_S_20_18_11_15 > ZINC03941120-2747 $$$$ ZINC03941328 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.5200 -2.8786 3.1645 C 0 0 0 0 0 0 2.4585 -3.9751 3.3130 C 0 0 0 0 0 0 0.7796 -5.3170 2.0569 C 0 0 0 0 0 0 0.2086 -5.5501 0.6473 C 0 0 0 0 0 0 -1.2489 -5.5157 0.6451 N 0 0 0 0 0 0 -1.9526 -6.6354 0.8864 C 0 0 0 0 0 0 -3.2374 -6.4775 0.3866 C 0 0 0 0 0 0 -4.1534 -7.5377 0.4798 C 0 0 0 0 0 0 -3.6826 -8.7147 1.1012 C 0 0 0 0 0 0 -2.3509 -8.7659 1.5783 C 0 0 0 0 0 0 -1.4699 -7.7409 1.4774 N 0 0 0 0 0 0 -3.3416 -5.2493 -0.1391 N 0 0 0 0 0 0 -2.1305 -4.5880 0.0560 C 0 0 0 0 0 0 -1.9459 -3.2728 -0.3094 C 0 0 0 0 0 0 -3.0893 -2.5999 -1.0158 C 0 0 0 0 0 0 -2.9774 -1.5455 -1.6461 O 0 0 0 0 0 0 -4.4852 -3.2154 -0.9071 C 0 0 0 0 0 0 -4.4443 -4.7441 -0.9421 C 0 0 0 0 0 0 -0.6920 -2.5470 -0.0239 C 0 0 0 0 0 0 -0.0164 -2.6841 1.0029 O 0 0 0 0 0 0 -0.3097 -1.6940 -0.9895 N 0 0 0 0 0 0 0.8784 -0.9201 -1.0399 C 0 0 0 0 0 0 0.7741 0.4049 -1.5133 C 0 0 0 0 0 0 1.9189 1.2189 -1.6091 C 0 0 0 0 0 0 3.1793 0.7082 -1.2464 C 0 0 0 0 0 0 3.2952 -0.6206 -0.7957 C 0 0 0 0 0 0 2.1544 -1.4405 -0.6969 C 0 0 0 0 0 0 2.3100 -2.7283 -0.2915 F 0 0 0 0 0 0 3.9353 -2.6093 4.1371 H 0 0 0 0 0 0 4.3509 -3.2001 2.5349 H 0 0 0 0 0 0 3.1002 -1.9699 2.7294 H 0 0 0 0 0 0 1.6657 -3.6257 3.9774 H 0 0 0 0 0 0 2.8987 -4.8596 3.7768 H 0 0 0 0 0 0 0.0040 -4.9274 2.7197 H 0 0 0 0 0 0 1.1182 -6.2603 2.4884 H 0 0 0 0 0 0 0.5365 -6.5272 0.2867 H 0 0 0 0 0 0 0.6016 -4.8526 -0.0901 H 0 0 0 0 0 0 -5.1612 -7.4610 0.0999 H 0 0 0 0 0 0 -4.3319 -9.5717 1.2110 H 0 0 0 0 0 0 -1.9811 -9.6626 2.0534 H 0 0 0 0 0 0 -5.1263 -2.8302 -1.7004 H 0 0 0 0 0 0 -4.9149 -2.8832 0.0377 H 0 0 0 0 0 0 -4.3213 -5.0903 -1.9696 H 0 0 0 0 0 0 -5.3921 -5.1447 -0.5809 H 0 0 0 0 0 0 -1.0250 -1.4799 -1.6782 H 0 0 0 0 0 0 -0.1865 0.8124 -1.7973 H 0 0 0 0 0 0 1.8300 2.2364 -1.9647 H 0 0 0 0 0 0 4.0579 1.3335 -1.3254 H 0 0 0 0 0 0 4.2667 -1.0148 -0.5373 H 0 0 0 0 0 0 1.8796 -4.3357 2.0046 N 0 3 0 0 0 0 2.5970 -4.6447 1.3662 H 0 0 0 0 0 0 1.4434 -3.5019 1.6021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03941328 > 26.1463 > 6.22969e-05 > 1 > ZINC03941328-2748 $$$$ ZINC03941580 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.7135 -2.7176 2.9998 C 0 0 0 0 0 0 -5.5562 -2.9363 1.8944 C 0 0 0 0 0 0 -5.1578 -2.5076 0.6135 C 0 0 0 0 0 0 -3.9252 -1.8622 0.4133 C 0 0 0 0 0 0 -3.0847 -1.6420 1.5379 C 0 0 0 0 0 0 -3.4760 -2.0705 2.8242 C 0 0 0 0 0 0 -1.8510 -0.9888 1.3529 C 0 0 0 0 0 0 -1.4934 -0.5643 0.0557 C 0 0 0 0 0 0 -2.3805 -0.8567 -1.0013 C 0 0 0 0 0 0 -3.5646 -1.4605 -0.8229 N 0 0 0 0 0 0 -0.1803 0.1539 -0.2080 C 0 0 0 0 0 0 -1.1934 2.3874 -0.6517 C 0 0 0 0 0 0 -1.2742 3.8369 -0.1458 C 0 0 0 0 0 0 0.0509 4.4512 -0.0432 N 0 0 0 0 0 0 1.0440 3.6704 0.6950 C 0 0 0 0 0 0 1.1106 2.2172 0.1940 C 0 0 0 0 0 0 0.2909 5.7256 -0.4488 C 0 0 0 0 0 0 1.1111 6.5848 0.3182 C 0 0 0 0 0 0 1.3649 7.9039 -0.1044 C 0 0 0 0 0 0 0.8069 8.3916 -1.3060 C 0 0 0 0 0 0 -0.0147 7.5410 -2.0732 C 0 0 0 0 0 0 -0.2691 6.2226 -1.6484 C 0 0 0 0 0 0 -0.5644 7.9836 -3.2289 F 0 0 0 0 0 0 1.0667 9.8138 -1.7836 C 0 0 0 0 0 0 2.0868 10.4850 -1.0669 O 0 0 0 0 0 0 -5.0203 -3.0519 3.9831 H 0 0 0 0 0 0 -6.5065 -3.4355 2.0276 H 0 0 0 0 0 0 -5.8025 -2.6796 -0.2355 H 0 0 0 0 0 0 -2.8393 -1.9137 3.6827 H 0 0 0 0 0 0 -1.1999 -0.8274 2.1997 H 0 0 0 0 0 0 -2.1495 -0.5726 -2.0183 H 0 0 0 0 0 0 0.1004 0.0477 -1.2583 H 0 0 0 0 0 0 0.5977 -0.3510 0.3682 H 0 0 0 0 0 0 -0.8839 2.3780 -1.6986 H 0 0 0 0 0 0 -2.1922 1.9508 -0.6144 H 0 0 0 0 0 0 -1.7362 3.8612 0.8429 H 0 0 0 0 0 0 -1.9423 4.4129 -0.7873 H 0 0 0 0 0 0 0.7984 3.7016 1.7582 H 0 0 0 0 0 0 2.0356 4.1168 0.5947 H 0 0 0 0 0 0 1.7811 1.6456 0.8379 H 0 0 0 0 0 0 1.5444 2.1967 -0.8079 H 0 0 0 0 0 0 1.5463 6.2586 1.2510 H 0 0 0 0 0 0 1.9905 8.5437 0.5017 H 0 0 0 0 0 0 -0.8871 5.6033 -2.2789 H 0 0 0 0 0 0 1.3390 9.7905 -2.8400 H 0 0 0 0 0 0 0.1406 10.3849 -1.7054 H 0 0 0 0 0 0 2.1893 11.3548 -1.4264 H 0 0 0 0 0 0 -0.2364 1.5918 0.1630 N 0 3 0 0 0 0 -0.5805 1.6440 1.1104 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03941580 > 35.3528 > 7.33313e-05 > 1 > ZINC03941580-2749 $$$$ ZINC03942252 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.7703 -5.0374 -0.7735 C 0 0 0 0 0 0 -6.2472 -4.8452 -0.9459 C 0 0 0 0 0 0 -5.9118 -4.8412 -2.4518 C 0 0 0 0 0 0 -5.5154 -6.0133 -0.2526 C 0 0 0 0 0 0 -5.7964 -3.5081 -0.3138 C 0 0 0 0 0 0 -6.5928 -2.7448 0.2337 O 0 0 0 0 0 0 -4.4616 -3.2917 -0.4367 O 0 0 0 0 0 0 -3.8801 -2.1584 0.0785 C 0 0 0 0 0 0 -2.8268 -2.3002 1.0054 C 0 0 0 0 0 0 -2.1910 -1.1631 1.5424 C 0 0 0 0 0 0 -2.5955 0.1282 1.1450 C 0 0 0 0 0 0 -3.6476 0.2755 0.2186 C 0 0 0 0 0 0 -4.2799 -0.8618 -0.3214 C 0 0 0 0 0 0 -1.9382 1.3102 1.6878 C 0 0 0 0 0 0 -2.5949 2.1591 2.4714 N 0 0 0 0 0 0 -1.6508 3.1196 2.7619 C 0 0 0 0 0 0 -1.7366 4.2808 3.5552 C 0 0 0 0 0 0 -0.6214 5.1335 3.6961 C 0 0 0 0 0 0 0.5926 4.8353 3.0425 C 0 0 0 0 0 0 0.7005 3.6809 2.2410 C 0 0 0 0 0 0 -0.4178 2.8345 2.1087 C 0 0 0 0 0 0 -0.6541 1.6557 1.4067 N 0 0 0 0 0 0 0.2817 0.9620 0.5373 C 0 0 0 0 0 0 0.0087 1.2961 -0.9437 C 0 0 0 0 0 0 0.2767 0.5114 -3.2623 C 0 0 0 0 0 0 2.2702 0.8573 -1.8717 C 0 0 0 0 0 0 -8.3330 -4.2342 -1.2520 H 0 0 0 0 0 0 -8.1079 -5.9767 -1.2121 H 0 0 0 0 0 0 -8.0557 -5.0498 0.2798 H 0 0 0 0 0 0 -4.8387 -4.7663 -2.6308 H 0 0 0 0 0 0 -6.2559 -5.7567 -2.9344 H 0 0 0 0 0 0 -6.3911 -4.0050 -2.9631 H 0 0 0 0 0 0 -5.7076 -6.0204 0.8215 H 0 0 0 0 0 0 -5.8445 -6.9753 -0.6469 H 0 0 0 0 0 0 -4.4351 -5.9598 -0.3925 H 0 0 0 0 0 0 -2.5227 -3.2881 1.3218 H 0 0 0 0 0 0 -1.4073 -1.2815 2.2771 H 0 0 0 0 0 0 -3.9831 1.2642 -0.0616 H 0 0 0 0 0 0 -5.0947 -0.7386 -1.0214 H 0 0 0 0 0 0 -2.6665 4.5076 4.0561 H 0 0 0 0 0 0 -0.6985 6.0202 4.3123 H 0 0 0 0 0 0 1.4402 5.4980 3.1660 H 0 0 0 0 0 0 1.6359 3.4595 1.7537 H 0 0 0 0 0 0 0.2015 -0.1094 0.7215 H 0 0 0 0 0 0 1.2920 1.2477 0.8306 H 0 0 0 0 0 0 -1.0456 1.1016 -1.1505 H 0 0 0 0 0 0 0.1599 2.3622 -1.1272 H 0 0 0 0 0 0 0.2845 1.5204 -3.6790 H 0 0 0 0 0 0 0.8548 -0.1319 -3.9280 H 0 0 0 0 0 0 -0.7528 0.1487 -3.2779 H 0 0 0 0 0 0 2.7135 0.7159 -0.8856 H 0 0 0 0 0 0 2.8372 0.2343 -2.5658 H 0 0 0 0 0 0 2.4178 1.8992 -2.1623 H 0 0 0 0 0 0 0.8312 0.4918 -1.8862 N 0 3 0 0 0 0 0.7669 -0.4701 -1.5779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 54 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 54 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03942252 > 53.6778 > 7.46742e-05 > 1 > ZINC03942252-2750 $$$$ ZINC03942252 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -7.7328 -5.1556 -0.4013 C 0 0 0 0 0 0 -6.3050 -4.8436 -0.9010 C 0 0 0 0 0 0 -6.3440 -4.6406 -2.4299 C 0 0 0 0 0 0 -5.3845 -6.0331 -0.5575 C 0 0 0 0 0 0 -5.7649 -3.5629 -0.2252 C 0 0 0 0 0 0 -6.4284 -2.9201 0.5909 O 0 0 0 0 0 0 -4.5090 -3.2386 -0.6253 O 0 0 0 0 0 0 -3.9018 -2.1223 -0.1092 C 0 0 0 0 0 0 -2.7761 -2.2697 0.7247 C 0 0 0 0 0 0 -2.1467 -1.1353 1.2746 C 0 0 0 0 0 0 -2.6256 0.1622 0.9910 C 0 0 0 0 0 0 -3.7374 0.3058 0.1334 C 0 0 0 0 0 0 -4.3656 -0.8259 -0.4214 C 0 0 0 0 0 0 -1.9867 1.3455 1.5818 C 0 0 0 0 0 0 -1.6948 3.2085 2.7878 C 0 0 0 0 0 0 -1.8460 4.3056 3.6317 C 0 0 0 0 0 0 -0.7137 5.1273 3.8188 C 0 0 0 0 0 0 0.5097 4.8446 3.1756 C 0 0 0 0 0 0 0.6533 3.7307 2.3160 C 0 0 0 0 0 0 -0.4684 2.9179 2.1334 C 0 0 0 0 0 0 -0.6990 1.7526 1.3757 N 0 0 0 0 0 0 0.3777 1.1374 0.5659 C 0 0 0 0 0 0 0.1011 1.2073 -0.9576 C 0 0 0 0 0 0 0.5092 0.1345 -3.1433 C 0 0 0 0 0 0 2.4227 0.8658 -1.7947 C 0 0 0 0 0 0 -8.4246 -4.3423 -0.6262 H 0 0 0 0 0 0 -8.1313 -6.0575 -0.8671 H 0 0 0 0 0 0 -7.7556 -5.3121 0.6784 H 0 0 0 0 0 0 -5.3502 -4.4727 -2.8463 H 0 0 0 0 0 0 -6.7591 -5.5152 -2.9323 H 0 0 0 0 0 0 -6.9656 -3.7864 -2.7025 H 0 0 0 0 0 0 -5.3126 -6.1825 0.5210 H 0 0 0 0 0 0 -5.7635 -6.9612 -0.9872 H 0 0 0 0 0 0 -4.3728 -5.8921 -0.9394 H 0 0 0 0 0 0 -2.4182 -3.2617 0.9656 H 0 0 0 0 0 0 -1.3084 -1.2719 1.9432 H 0 0 0 0 0 0 -4.1272 1.2865 -0.1013 H 0 0 0 0 0 0 -5.2276 -0.7062 -1.0645 H 0 0 0 0 0 0 -2.7770 4.5331 4.1367 H 0 0 0 0 0 0 -0.7832 5.9913 4.4736 H 0 0 0 0 0 0 1.3562 5.5006 3.3538 H 0 0 0 0 0 0 1.6078 3.5423 1.8485 H 0 0 0 0 0 0 0.4552 0.0975 0.8877 H 0 0 0 0 0 0 1.3318 1.5988 0.8153 H 0 0 0 0 0 0 -0.9176 0.8629 -1.1430 H 0 0 0 0 0 0 0.1367 2.2420 -1.3049 H 0 0 0 0 0 0 0.4320 1.0690 -3.7025 H 0 0 0 0 0 0 1.1653 -0.5359 -3.7020 H 0 0 0 0 0 0 -0.4790 -0.3288 -3.1231 H 0 0 0 0 0 0 2.8545 0.9096 -0.7945 H 0 0 0 0 0 0 3.0616 0.2062 -2.3854 H 0 0 0 0 0 0 2.4804 1.8634 -2.2343 H 0 0 0 0 0 0 1.0249 0.3650 -1.7699 N 0 3 0 0 0 0 1.0518 -0.5507 -1.3389 H 0 0 0 0 0 0 -2.6032 2.2194 2.4129 N 0 3 0 0 0 0 -3.5640 2.1153 2.7188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 21 1 0 0 0 14 55 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 53 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 53 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03942252 > 128.661 > 6.11384e-05 > 1 > ZINC03942252-2751 $$$$ ZINC03942558 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.5971 1.0808 2.4473 C 0 0 0 0 0 0 3.8895 2.0079 1.2523 C 0 0 0 0 0 0 4.8267 0.3045 -0.3372 C 0 0 0 0 0 0 6.2653 0.8483 -0.3235 C 0 0 0 0 0 0 2.4246 0.8671 -0.4365 C 0 0 0 0 0 0 1.3850 1.9998 -0.5152 C 0 0 0 0 0 0 0.0974 1.5207 -0.9858 N 0 0 0 0 0 0 -0.9979 2.2648 -1.2361 C 0 0 0 0 0 0 -1.0081 3.6675 -1.0690 C 0 0 0 0 0 0 -2.1766 4.4065 -1.3421 C 0 0 0 0 0 0 -3.3510 3.7613 -1.7850 C 0 0 0 0 0 0 -3.3330 2.3590 -1.9491 C 0 0 0 0 0 0 -2.1682 1.6166 -1.6773 C 0 0 0 0 0 0 -4.5668 4.5371 -2.0684 C 0 0 0 0 0 0 -4.7817 5.8868 -1.9660 C 0 0 0 0 0 0 -6.0907 6.1221 -2.3467 N 0 0 0 0 0 0 -6.8068 7.2795 -2.4263 C 0 0 0 0 0 0 -8.1177 7.2359 -2.8441 C 0 0 0 0 0 0 -8.7196 6.0016 -3.1877 C 0 0 0 0 0 0 -7.9976 4.8312 -3.1053 C 0 0 0 0 0 0 -6.6414 4.8609 -2.6773 C 0 0 0 0 0 0 -5.7266 3.9085 -2.5110 N 0 0 0 0 0 0 -8.6377 3.5066 -3.4748 C 0 0 0 0 0 0 3.6995 1.6321 3.3835 H 0 0 0 0 0 0 2.5812 0.6854 2.4302 H 0 0 0 0 0 0 4.2896 0.2409 2.5036 H 0 0 0 0 0 0 4.8806 2.4450 1.3749 H 0 0 0 0 0 0 3.2161 2.8642 1.2930 H 0 0 0 0 0 0 4.7268 -0.5175 0.3733 H 0 0 0 0 0 0 4.6570 -0.1344 -1.3223 H 0 0 0 0 0 0 6.3911 1.6907 -1.0050 H 0 0 0 0 0 0 6.5850 1.1608 0.6711 H 0 0 0 0 0 0 6.9649 0.0733 -0.6415 H 0 0 0 0 0 0 2.0998 0.0961 0.2638 H 0 0 0 0 0 0 2.4648 0.3867 -1.4161 H 0 0 0 0 0 0 1.7300 2.7842 -1.1915 H 0 0 0 0 0 0 1.2268 2.4573 0.4625 H 0 0 0 0 0 0 -0.0422 0.5239 -1.0935 H 0 0 0 0 0 0 -0.1335 4.2003 -0.7311 H 0 0 0 0 0 0 -2.1697 5.4773 -1.2097 H 0 0 0 0 0 0 -4.2227 1.8469 -2.2873 H 0 0 0 0 0 0 -2.1956 0.5459 -1.8158 H 0 0 0 0 0 0 -4.1498 6.7043 -1.6651 H 0 0 0 0 0 0 -6.2994 8.1969 -2.1522 H 0 0 0 0 0 0 -8.6939 8.1553 -2.9110 H 0 0 0 0 0 0 -9.7548 5.9786 -3.5179 H 0 0 0 0 0 0 -8.3015 3.1919 -4.4630 H 0 0 0 0 0 0 -8.3505 2.7349 -2.7593 H 0 0 0 0 0 0 -9.7259 3.5715 -3.4827 H 0 0 0 0 0 0 3.7905 1.3475 -0.0856 N 0 3 0 0 0 0 3.9814 2.0751 -0.7621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 50 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03942558 > 37.6966 > 0.000158758 > 1 > ZINC03942558-2752 $$$$ ZINC03942558 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.2966 0.7191 2.4140 C 0 0 0 0 0 0 3.7165 1.8221 1.4241 C 0 0 0 0 0 0 4.8783 0.3976 -0.2844 C 0 0 0 0 0 0 6.2908 0.9478 -0.0246 C 0 0 0 0 0 0 2.4890 0.9506 -0.5873 C 0 0 0 0 0 0 1.4164 2.0603 -0.5977 C 0 0 0 0 0 0 0.2003 1.6371 -1.2769 N 0 0 0 0 0 0 -0.9073 2.3720 -1.5013 C 0 0 0 0 0 0 -1.0163 3.7163 -1.0820 C 0 0 0 0 0 0 -2.1925 4.4495 -1.3402 C 0 0 0 0 0 0 -3.2791 3.8543 -2.0164 C 0 0 0 0 0 0 -3.1666 2.5099 -2.4347 C 0 0 0 0 0 0 -1.9906 1.7766 -2.1789 C 0 0 0 0 0 0 -4.4955 4.6322 -2.2778 C 0 0 0 0 0 0 -4.6824 5.9833 -2.4856 C 0 0 0 0 0 0 -6.0461 6.0810 -2.6624 N 0 0 0 0 0 0 -6.7373 7.2458 -2.9110 C 0 0 0 0 0 0 -8.1088 7.1666 -3.0613 C 0 0 0 0 0 0 -8.7702 5.9103 -2.9584 C 0 0 0 0 0 0 -8.0398 4.7627 -2.7078 C 0 0 0 0 0 0 -6.6698 4.9192 -2.5703 C 0 0 0 0 0 0 -8.7086 3.4036 -2.5912 C 0 0 0 0 0 0 3.2757 1.1155 3.4306 H 0 0 0 0 0 0 2.2978 0.3322 2.2111 H 0 0 0 0 0 0 3.9925 -0.1202 2.4234 H 0 0 0 0 0 0 4.6777 2.2321 1.7352 H 0 0 0 0 0 0 3.0286 2.6628 1.5145 H 0 0 0 0 0 0 4.7225 -0.5231 0.2801 H 0 0 0 0 0 0 4.8339 0.1094 -1.3365 H 0 0 0 0 0 0 6.4706 1.8841 -0.5546 H 0 0 0 0 0 0 6.4892 1.1100 1.0353 H 0 0 0 0 0 0 7.0426 0.2363 -0.3711 H 0 0 0 0 0 0 2.1180 0.0655 -0.0681 H 0 0 0 0 0 0 2.6584 0.6433 -1.6211 H 0 0 0 0 0 0 1.8003 2.9524 -1.0962 H 0 0 0 0 0 0 1.1433 2.3471 0.4189 H 0 0 0 0 0 0 0.1501 0.6787 -1.6012 H 0 0 0 0 0 0 -0.2085 4.2052 -0.5587 H 0 0 0 0 0 0 -2.2563 5.4746 -1.0054 H 0 0 0 0 0 0 -3.9695 2.0294 -2.9735 H 0 0 0 0 0 0 -1.9321 0.7517 -2.5173 H 0 0 0 0 0 0 -3.9853 6.8110 -2.5248 H 0 0 0 0 0 0 -6.1670 8.1700 -2.9769 H 0 0 0 0 0 0 -8.6851 8.0702 -3.2595 H 0 0 0 0 0 0 -9.8507 5.8566 -3.0779 H 0 0 0 0 0 0 -8.3217 2.7191 -3.3474 H 0 0 0 0 0 0 -8.5277 2.9697 -1.6069 H 0 0 0 0 0 0 -9.7887 3.4735 -2.7292 H 0 0 0 0 0 0 3.7920 1.3812 -0.0028 N 0 3 0 0 0 0 4.0495 2.2065 -0.5280 H 0 0 0 0 0 0 -5.7405 3.9973 -2.3293 N 0 3 0 0 0 0 -5.9083 3.0117 -2.1866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 49 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 51 2 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03942558 > 99.1158 > 5.61488e-05 > 1 > ZINC03942558-2753 $$$$ ZINC03942562 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.9838 -5.7715 0.0717 C 0 0 0 0 0 0 1.0813 -4.5558 0.0376 C 0 0 0 0 0 0 -0.3336 -4.6817 -0.0120 C 0 0 0 0 0 0 -1.1685 -3.5886 -0.0420 C 0 0 0 0 0 0 -0.6302 -2.3408 -0.0228 N 0 0 0 0 0 0 -1.2162 -1.0886 -0.0439 C 0 0 0 0 0 0 -0.2018 -0.1674 -0.0069 C 0 0 0 0 0 0 1.0249 -0.8245 0.0376 N 0 0 0 0 0 0 0.7620 -2.1279 0.0276 C 0 0 0 0 0 0 1.5958 -3.2740 0.0577 C 0 0 0 0 0 0 -0.2736 1.3006 -0.0092 C 0 0 0 0 0 0 -1.5223 1.9563 -0.0552 C 0 0 0 0 0 0 -1.5992 3.3638 -0.0578 C 0 0 0 0 0 0 -0.4182 4.1456 -0.0140 C 0 0 0 0 0 0 0.8265 3.4891 0.0320 C 0 0 0 0 0 0 0.9002 2.0832 0.0344 C 0 0 0 0 0 0 -0.3945 5.5232 -0.0129 O 0 0 0 0 0 0 -1.6266 6.2200 -0.0587 C 0 0 0 0 0 0 -1.2898 7.7157 -0.0485 C 0 0 0 0 0 0 -2.5380 8.6132 -0.0941 C 0 0 0 0 0 0 -1.4385 10.5833 -1.1831 C 0 0 0 0 0 0 -1.7578 12.0750 -1.2305 C 0 0 0 0 0 0 -3.2169 12.1266 -0.7884 C 0 0 0 0 0 0 -3.3680 10.9515 0.1875 C 0 0 0 0 0 0 2.2360 -6.0259 1.1015 H 0 0 0 0 0 0 1.4961 -6.6335 -0.3844 H 0 0 0 0 0 0 2.9099 -5.5839 -0.4726 H 0 0 0 0 0 0 -0.7776 -5.6740 -0.0263 H 0 0 0 0 0 0 -2.2485 -3.6635 -0.0802 H 0 0 0 0 0 0 -2.2871 -0.9916 -0.0827 H 0 0 0 0 0 0 2.6653 -3.1054 0.0979 H 0 0 0 0 0 0 -2.4314 1.3758 -0.0890 H 0 0 0 0 0 0 -2.5787 3.8132 -0.0939 H 0 0 0 0 0 0 1.7387 4.0663 0.0659 H 0 0 0 0 0 0 1.8669 1.6011 0.0701 H 0 0 0 0 0 0 -2.1766 5.9613 -0.9653 H 0 0 0 0 0 0 -2.2410 5.9627 0.8060 H 0 0 0 0 0 0 -0.7048 7.9324 0.8468 H 0 0 0 0 0 0 -0.6394 7.9220 -0.8998 H 0 0 0 0 0 0 -3.1188 8.4093 -0.9960 H 0 0 0 0 0 0 -3.1804 8.3618 0.7522 H 0 0 0 0 0 0 -0.3676 10.3923 -1.0930 H 0 0 0 0 0 0 -1.7840 10.1103 -2.1050 H 0 0 0 0 0 0 -1.5982 12.5123 -2.2180 H 0 0 0 0 0 0 -1.1306 12.6204 -0.5226 H 0 0 0 0 0 0 -3.8673 11.9761 -1.6525 H 0 0 0 0 0 0 -3.4879 13.0854 -0.3423 H 0 0 0 0 0 0 -4.3197 10.4417 0.0238 H 0 0 0 0 0 0 -3.3634 11.3033 1.2208 H 0 0 0 0 0 0 -2.1989 10.0585 -0.0238 N 0 3 0 0 0 0 -1.6073 10.1890 0.7866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03942562 > 49.6421 > 4.61638e-05 > 1 > ZINC03942562-2754 $$$$ ZINC03942562 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.0204 -5.7016 -0.4415 C 0 0 0 0 0 0 1.1255 -4.5049 -0.1857 C 0 0 0 0 0 0 -0.2282 -4.6657 0.2375 C 0 0 0 0 0 0 -1.0570 -3.5879 0.4763 C 0 0 0 0 0 0 -0.5391 -2.3292 0.2955 N 0 0 0 0 0 0 -1.2183 -1.1445 0.4843 C 0 0 0 0 0 0 -0.2648 -0.1947 0.1835 C 0 0 0 0 0 0 0.7103 -2.1625 -0.0920 C 0 0 0 0 0 0 1.5822 -3.2064 -0.3462 C 0 0 0 0 0 0 -0.3295 1.2705 0.1739 C 0 0 0 0 0 0 -1.5456 1.9225 -0.1221 C 0 0 0 0 0 0 -1.6241 3.3306 -0.1363 C 0 0 0 0 0 0 -0.4801 4.1149 0.1511 C 0 0 0 0 0 0 0.7307 3.4593 0.4484 C 0 0 0 0 0 0 0.8102 2.0529 0.4613 C 0 0 0 0 0 0 -0.4595 5.4931 0.1639 O 0 0 0 0 0 0 -1.6623 6.1995 -0.0983 C 0 0 0 0 0 0 -1.3428 7.6989 0.0066 C 0 0 0 0 0 0 -2.5650 8.6013 -0.2512 C 0 0 0 0 0 0 -1.2962 10.6031 -1.0706 C 0 0 0 0 0 0 -1.6090 12.0953 -1.1383 C 0 0 0 0 0 0 -3.1254 12.1346 -0.9779 C 0 0 0 0 0 0 -3.4526 10.9313 -0.0829 C 0 0 0 0 0 0 2.5792 -5.9587 0.4593 H 0 0 0 0 0 0 1.4339 -6.5729 -0.7360 H 0 0 0 0 0 0 2.7339 -5.4976 -1.2407 H 0 0 0 0 0 0 -0.6246 -5.6704 0.3788 H 0 0 0 0 0 0 -2.0919 -3.6746 0.7993 H 0 0 0 0 0 0 -2.2487 -1.0530 0.8040 H 0 0 0 0 0 0 2.5995 -2.9983 -0.6620 H 0 0 0 0 0 0 -2.4297 1.3451 -0.3507 H 0 0 0 0 0 0 -2.5751 3.7834 -0.3723 H 0 0 0 0 0 0 1.6094 4.0464 0.6761 H 0 0 0 0 0 0 1.7523 1.5901 0.7142 H 0 0 0 0 0 0 -2.0317 5.9609 -1.0972 H 0 0 0 0 0 0 -2.4291 5.9248 0.6282 H 0 0 0 0 0 0 -0.9365 7.8976 0.9997 H 0 0 0 0 0 0 -0.5464 7.9271 -0.7031 H 0 0 0 0 0 0 -2.9666 8.4185 -1.2500 H 0 0 0 0 0 0 -3.3539 8.3312 0.4537 H 0 0 0 0 0 0 -0.2598 10.4112 -0.7873 H 0 0 0 0 0 0 -1.4613 10.1552 -2.0530 H 0 0 0 0 0 0 -1.2690 12.5596 -2.0661 H 0 0 0 0 0 0 -1.1297 12.6225 -0.3110 H 0 0 0 0 0 0 -3.6009 12.0117 -1.9531 H 0 0 0 0 0 0 -3.4798 13.0801 -0.5627 H 0 0 0 0 0 0 -4.3500 10.4242 -0.4435 H 0 0 0 0 0 0 -3.6528 11.2536 0.9406 H 0 0 0 0 0 0 -2.2569 10.0474 -0.0876 N 0 3 0 0 0 0 -1.8318 10.1682 0.8227 H 0 0 0 0 0 0 0.9183 -0.8488 -0.1760 N 0 3 0 0 0 0 1.7682 -0.3855 -0.4670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 10 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 51 2 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03942562 > 111.486 > 8.20304e-05 > 1 > ZINC03942562-2755 $$$$ ZINC03942644 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.2238 5.7695 8.5543 C 0 0 0 0 0 0 -5.5777 4.5428 8.3169 C 0 0 0 0 0 0 -6.2940 3.3425 8.5029 C 0 0 0 0 0 0 -7.6247 3.4364 8.9618 C 0 0 0 0 0 0 -8.2527 4.6124 9.1790 N 0 0 0 0 0 0 -7.5612 5.7504 8.9858 C 0 0 0 0 0 0 -5.6689 2.0137 8.2718 C 0 0 0 0 0 0 -5.8127 1.1518 9.2059 N 0 0 0 0 0 0 -5.1701 -0.1520 9.1998 C 0 0 0 0 0 0 -4.9755 -0.7014 7.7866 C 0 0 0 0 0 0 -4.2154 0.3298 6.9571 C 0 0 0 0 0 0 -4.8825 1.7026 7.0219 C 0 0 0 0 0 0 -4.9167 2.5400 5.9564 C 0 0 0 0 0 0 -4.2013 2.4123 4.6746 C 0 0 0 0 0 0 -2.8781 1.9292 4.5880 C 0 0 0 0 0 0 -2.2379 1.8083 3.3396 C 0 0 0 0 0 0 -2.9071 2.1667 2.1476 C 0 0 0 0 0 0 -4.2312 2.6526 2.2382 C 0 0 0 0 0 0 -4.8682 2.7751 3.4878 C 0 0 0 0 0 0 -2.2941 2.0428 0.9431 N 0 0 0 0 0 0 -0.8979 2.4396 0.7393 C 0 0 0 0 0 0 -0.1395 1.4254 -0.1336 C 0 0 0 0 0 0 -2.2644 0.6905 -1.1452 C 0 0 0 0 0 0 -3.0396 1.6904 -0.2683 C 0 0 0 0 0 0 -5.7059 6.7080 8.4231 H 0 0 0 0 0 0 -4.5447 4.5290 8.0013 H 0 0 0 0 0 0 -8.2174 2.5495 9.1346 H 0 0 0 0 0 0 -8.0888 6.6728 9.1796 H 0 0 0 0 0 0 -5.7757 -0.8527 9.7763 H 0 0 0 0 0 0 -4.2112 -0.0878 9.7169 H 0 0 0 0 0 0 -5.9456 -0.9102 7.3325 H 0 0 0 0 0 0 -4.4330 -1.6471 7.8170 H 0 0 0 0 0 0 -4.1614 -0.0294 5.9301 H 0 0 0 0 0 0 -3.1947 0.4230 7.3284 H 0 0 0 0 0 0 -5.4954 3.4479 6.0202 H 0 0 0 0 0 0 -2.3392 1.6558 5.4830 H 0 0 0 0 0 0 -1.2324 1.4175 3.3207 H 0 0 0 0 0 0 -4.7768 2.9540 1.3568 H 0 0 0 0 0 0 -5.8820 3.1476 3.5312 H 0 0 0 0 0 0 -0.3715 2.5775 1.6847 H 0 0 0 0 0 0 -0.8925 3.4217 0.2628 H 0 0 0 0 0 0 -0.0067 0.4908 0.4149 H 0 0 0 0 0 0 0.8588 1.7994 -0.3664 H 0 0 0 0 0 0 -2.7788 0.5438 -2.0963 H 0 0 0 0 0 0 -2.2322 -0.2829 -0.6518 H 0 0 0 0 0 0 -3.2577 2.6035 -0.8254 H 0 0 0 0 0 0 -4.0051 1.2500 -0.0097 H 0 0 0 0 0 0 -0.8822 1.1601 -1.3853 N 0 3 0 0 0 0 -0.3844 0.4737 -1.9334 H 0 0 0 0 0 0 -0.9358 2.0257 -1.9018 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 48 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03942644 > 35.6518 > 0.000102872 > 1 > ZINC03942644-2756 $$$$ ZINC03942645 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -2.7664 1.6997 5.1164 C 0 0 0 0 0 0 -3.1897 1.6546 3.6410 C 0 0 0 0 0 0 -0.9430 1.8542 2.5340 C 0 0 0 0 0 0 -0.8419 1.8808 0.9986 C 0 0 2 0 0 0 0.1726 1.8070 0.6029 H 0 0 0 0 0 0 -1.5289 3.2074 0.6906 C 0 0 0 0 0 0 -2.7952 2.7774 1.4157 C 0 0 1 0 0 0 -3.6064 3.5073 1.4064 H 0 0 0 0 0 0 -3.0953 1.4871 0.6229 C 0 0 0 0 0 0 -1.7735 0.8830 0.4725 N 0 0 0 0 0 0 -1.5014 -0.3809 0.0648 C 0 0 0 0 0 0 -0.1976 -0.9161 0.1705 C 0 0 0 0 0 0 0.0742 -2.2324 -0.2490 C 0 0 0 0 0 0 -0.9462 -3.0440 -0.7826 C 0 0 0 0 0 0 -2.2481 -2.5111 -0.8922 C 0 0 0 0 0 0 -2.5228 -1.1953 -0.4737 C 0 0 0 0 0 0 -0.6148 -4.4162 -1.2048 C 0 0 0 0 0 0 -1.3635 -5.5385 -1.0703 C 0 0 0 0 0 0 -2.6252 -5.5693 -0.2095 C 0 0 0 0 0 0 -2.7637 -6.8967 0.5300 C 0 0 0 0 0 0 -2.6607 -8.0375 -0.4816 C 0 0 0 0 0 0 -1.4495 -7.9652 -1.2818 N 0 0 0 0 0 0 -0.8763 -6.8658 -1.6019 C 0 0 0 0 0 0 0.2708 -6.9819 -2.5452 C 0 0 0 0 0 0 1.2091 -8.0259 -2.4055 C 0 0 0 0 0 0 2.2796 -8.1096 -3.3155 C 0 0 0 0 0 0 2.3654 -7.1562 -4.3435 C 0 0 0 0 0 0 1.4683 -6.1638 -4.4999 N 0 0 0 0 0 0 0.4382 -6.0978 -3.6321 C 0 0 0 0 0 0 -3.4614 1.1251 5.7311 H 0 0 0 0 0 0 -1.7752 1.2716 5.2715 H 0 0 0 0 0 0 -2.7596 2.7184 5.5065 H 0 0 0 0 0 0 -4.2039 2.0490 3.5558 H 0 0 0 0 0 0 -3.2274 0.6180 3.3004 H 0 0 0 0 0 0 -0.8400 0.8411 2.9285 H 0 0 0 0 0 0 -0.1696 2.4724 2.9927 H 0 0 0 0 0 0 -1.0317 4.0752 1.1288 H 0 0 0 0 0 0 -1.6700 3.3815 -0.3790 H 0 0 0 0 0 0 -3.5045 1.7184 -0.3631 H 0 0 0 0 0 0 -3.8030 0.8259 1.1244 H 0 0 0 0 0 0 0.6200 -0.3382 0.5711 H 0 0 0 0 0 0 1.0788 -2.6211 -0.1582 H 0 0 0 0 0 0 -3.0439 -3.1030 -1.3200 H 0 0 0 0 0 0 -3.5301 -0.8264 -0.5915 H 0 0 0 0 0 0 0.3321 -4.4714 -1.7172 H 0 0 0 0 0 0 -2.6164 -4.7674 0.5276 H 0 0 0 0 0 0 -3.4891 -5.4129 -0.8561 H 0 0 0 0 0 0 -1.9783 -6.9941 1.2813 H 0 0 0 0 0 0 -3.7149 -6.9443 1.0614 H 0 0 0 0 0 0 -2.6838 -8.9903 0.0491 H 0 0 0 0 0 0 -3.5315 -8.0394 -1.1396 H 0 0 0 0 0 0 1.1186 -8.7494 -1.6076 H 0 0 0 0 0 0 3.0168 -8.8945 -3.2320 H 0 0 0 0 0 0 3.1742 -7.1912 -5.0585 H 0 0 0 0 0 0 -0.2710 -5.3044 -3.8176 H 0 0 0 0 0 0 -2.2831 2.4552 2.7800 N 0 3 1 0 0 0 -2.1327 3.3417 3.2384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 56 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 56 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03942645 > 4_S_10_3_6_5 > 7_S_56_9_6_8 > 56_S_7_3_2_57 > 78.5993 > 8.59206e-05 > 1 > 4_S_10_3_6_5 > 7_S_56_9_6_8 > 56_S_7_3_2_57 > 4_S_10_3_6_5 > 7_S_56_9_6_8 > 56_S_7_3_2_57 > ZINC03942645-2757 $$$$ ZINC03943347 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.5845 0.1548 -2.7777 C 0 0 0 0 0 0 -6.3254 1.5545 -2.1935 C 0 0 0 0 0 0 -7.2859 1.8829 -1.0360 C 0 0 0 0 0 0 -4.9154 1.7241 -1.8014 N 0 0 0 0 0 0 -4.0157 2.5838 -2.4558 C 0 0 0 0 0 0 -4.1921 3.4540 -3.5485 C 0 0 0 0 0 0 -3.0717 4.2052 -3.9718 C 0 0 0 0 0 0 -1.8229 4.0800 -3.3127 C 0 0 0 0 0 0 -1.6681 3.1987 -2.2183 C 0 0 0 0 0 0 -2.7966 2.4586 -1.8179 C 0 0 0 0 0 0 -2.9654 1.5198 -0.7897 N 0 0 0 0 0 0 -4.2464 1.0841 -0.8092 C 0 0 0 0 0 0 -4.6975 0.1943 -0.0842 O 0 0 0 0 0 0 -1.9544 1.2308 0.2330 C 0 0 0 0 0 0 -2.5188 1.4837 1.6042 C 0 0 0 0 0 0 -2.5794 2.7278 2.0674 N 0 0 0 0 0 0 -3.1660 2.5714 3.3041 C 0 0 0 0 0 0 -3.5038 3.5240 4.2858 C 0 0 0 0 0 0 -4.1101 3.1208 5.4943 C 0 0 0 0 0 0 -4.3877 1.7587 5.7337 C 0 0 0 0 0 0 -4.0543 0.7880 4.7676 C 0 0 0 0 0 0 -3.4420 1.1991 3.5670 C 0 0 0 0 0 0 -2.9853 0.5172 2.4410 N 0 0 0 0 0 0 -3.0734 -0.9194 2.2359 C 0 0 0 0 0 0 -2.0374 -1.6802 3.0820 C 0 0 0 0 0 0 -0.8457 -3.8240 3.3083 C 0 0 0 0 0 0 -3.2967 -3.7899 3.4456 C 0 0 0 0 0 0 -6.4383 -0.6292 -2.0339 H 0 0 0 0 0 0 -7.6084 0.0692 -3.1437 H 0 0 0 0 0 0 -5.9209 -0.0517 -3.6182 H 0 0 0 0 0 0 -6.5516 2.2681 -2.9840 H 0 0 0 0 0 0 -8.3237 1.8510 -1.3698 H 0 0 0 0 0 0 -7.1895 1.1772 -0.2102 H 0 0 0 0 0 0 -7.1027 2.8836 -0.6425 H 0 0 0 0 0 0 -5.1405 3.5594 -4.0538 H 0 0 0 0 0 0 -3.1701 4.8865 -4.8055 H 0 0 0 0 0 0 -0.9809 4.6683 -3.6499 H 0 0 0 0 0 0 -0.7146 3.1120 -1.7195 H 0 0 0 0 0 0 -1.6051 0.2059 0.1305 H 0 0 0 0 0 0 -1.0779 1.8648 0.1064 H 0 0 0 0 0 0 -3.2983 4.5671 4.0964 H 0 0 0 0 0 0 -4.3713 3.8635 6.2371 H 0 0 0 0 0 0 -4.8664 1.4684 6.6606 H 0 0 0 0 0 0 -4.2888 -0.2468 4.9512 H 0 0 0 0 0 0 -4.0933 -1.2108 2.4888 H 0 0 0 0 0 0 -2.9513 -1.1539 1.1800 H 0 0 0 0 0 0 -1.0466 -1.3099 2.8109 H 0 0 0 0 0 0 -2.1636 -1.4579 4.1435 H 0 0 0 0 0 0 -0.6977 -3.7114 4.3841 H 0 0 0 0 0 0 -0.8748 -4.8914 3.0825 H 0 0 0 0 0 0 0.0292 -3.4111 2.8030 H 0 0 0 0 0 0 -4.2157 -3.3926 3.0137 H 0 0 0 0 0 0 -3.2986 -4.8644 3.2542 H 0 0 0 0 0 0 -3.3410 -3.6437 4.5264 H 0 0 0 0 0 0 -2.0898 -3.1501 2.8627 N 0 3 0 0 0 0 -2.1423 -3.2892 1.8616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 55 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 55 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03943347 > 52.5384 > 7.87521e-05 > 1 > ZINC03943347-2758 $$$$ ZINC03943347 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.3899 3.9363 -2.0101 C 0 0 0 0 0 0 -5.8844 4.0509 -2.3089 C 0 0 0 0 0 0 -5.2698 5.3207 -1.6929 C 0 0 0 0 0 0 -5.1538 2.8363 -1.9047 N 0 0 0 0 0 0 -4.4958 1.9848 -2.8033 C 0 0 0 0 0 0 -4.3551 2.0397 -4.2028 C 0 0 0 0 0 0 -3.6212 1.0043 -4.8248 C 0 0 0 0 0 0 -3.0544 -0.0446 -4.0586 C 0 0 0 0 0 0 -3.2088 -0.0780 -2.6537 C 0 0 0 0 0 0 -3.9420 0.9652 -2.0557 C 0 0 0 0 0 0 -4.2593 1.1976 -0.7059 N 0 0 0 0 0 0 -5.0032 2.3362 -0.6540 C 0 0 0 0 0 0 -5.4692 2.8324 0.3741 O 0 0 0 0 0 0 -3.7902 0.2595 0.3386 C 0 0 0 0 0 0 -4.0946 0.4530 1.8106 C 0 0 0 0 0 0 -4.9411 1.2170 3.7724 C 0 0 0 0 0 0 -5.6193 1.9298 4.7557 C 0 0 0 0 0 0 -5.4947 1.4592 6.0804 C 0 0 0 0 0 0 -4.7150 0.3216 6.3806 C 0 0 0 0 0 0 -4.0228 -0.3880 5.3705 C 0 0 0 0 0 0 -4.1513 0.0846 4.0625 C 0 0 0 0 0 0 -3.6275 -0.3445 2.8272 N 0 0 0 0 0 0 -2.7471 -1.5302 2.7795 C 0 0 0 0 0 0 -1.2545 -1.1732 2.9863 C 0 0 0 0 0 0 1.0798 -1.8748 2.5953 C 0 0 0 0 0 0 -0.4405 -3.3931 3.7769 C 0 0 0 0 0 0 -7.5946 3.8861 -0.9403 H 0 0 0 0 0 0 -7.9295 4.8003 -2.4008 H 0 0 0 0 0 0 -7.8213 3.0502 -2.4775 H 0 0 0 0 0 0 -5.7967 4.1658 -3.3883 H 0 0 0 0 0 0 -5.7610 6.2150 -2.0794 H 0 0 0 0 0 0 -5.3710 5.3425 -0.6075 H 0 0 0 0 0 0 -4.2098 5.4067 -1.9348 H 0 0 0 0 0 0 -4.7860 2.8326 -4.7971 H 0 0 0 0 0 0 -3.4947 1.0125 -5.8991 H 0 0 0 0 0 0 -2.5017 -0.8268 -4.5610 H 0 0 0 0 0 0 -2.7782 -0.8840 -2.0801 H 0 0 0 0 0 0 -4.1726 -0.7243 0.0635 H 0 0 0 0 0 0 -2.7063 0.2000 0.2394 H 0 0 0 0 0 0 -6.2251 2.7985 4.5276 H 0 0 0 0 0 0 -6.0144 1.9783 6.8803 H 0 0 0 0 0 0 -4.6570 -0.0112 7.4121 H 0 0 0 0 0 0 -3.4477 -1.2628 5.6294 H 0 0 0 0 0 0 -3.1021 -2.2511 3.5170 H 0 0 0 0 0 0 -2.8929 -2.0022 1.8064 H 0 0 0 0 0 0 -0.9969 -0.3747 2.2873 H 0 0 0 0 0 0 -1.0937 -0.7624 3.9851 H 0 0 0 0 0 0 1.4561 -1.4029 3.5051 H 0 0 0 0 0 0 1.7336 -2.7174 2.3615 H 0 0 0 0 0 0 1.1783 -1.1572 1.7788 H 0 0 0 0 0 0 -1.4422 -3.8227 3.8046 H 0 0 0 0 0 0 0.2466 -4.2124 3.5558 H 0 0 0 0 0 0 -0.2012 -3.0213 4.7749 H 0 0 0 0 0 0 -0.3280 -2.3192 2.7569 N 0 3 0 0 0 0 -0.5805 -2.7379 1.8705 H 0 0 0 0 0 0 -4.8677 1.3993 2.3994 N 0 3 0 0 0 0 -5.3121 2.1373 1.8291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 22 1 0 0 0 15 56 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 54 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 54 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC03943347 > 126.751 > 5.8925e-05 > 1 > ZINC03943347-2759 $$$$ ZINC03944750 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -10.3063 3.4418 3.9145 C 0 0 0 0 0 0 -10.0047 4.1363 2.7280 C 0 0 0 0 0 0 -9.1268 3.5709 1.7835 C 0 0 0 0 0 0 -8.5436 2.3076 2.0262 C 0 0 0 0 0 0 -8.8560 1.6098 3.2138 C 0 0 0 0 0 0 -9.7346 2.1784 4.1559 C 0 0 0 0 0 0 -7.5812 1.7027 1.0224 C 0 0 0 0 0 0 -5.2520 0.9322 0.7443 C 0 0 0 0 0 0 -3.8383 0.9730 1.3438 C 0 0 0 0 0 0 -3.2759 2.4091 1.3705 C 0 0 0 0 0 0 -4.2751 3.3299 2.1026 C 0 0 0 0 0 0 -5.6812 3.2416 1.4884 C 0 0 0 0 0 0 -1.8982 2.4335 2.0559 C 0 0 0 0 0 0 -1.8873 2.2319 3.2699 O 0 0 0 0 0 0 -0.6566 2.7091 1.2812 C 0 0 0 0 0 0 -0.4760 2.3615 -0.0177 C 0 0 0 0 0 0 0.7892 2.6517 -0.7250 C 0 0 0 0 0 0 0.8806 2.6103 -2.1377 C 0 0 0 0 0 0 2.0955 2.9060 -2.7855 C 0 0 0 0 0 0 3.2300 3.2551 -2.0312 C 0 0 0 0 0 0 3.1466 3.3179 -0.6286 C 0 0 0 0 0 0 1.9309 3.0255 0.0232 C 0 0 0 0 0 0 1.8554 3.1021 1.5384 C 0 0 0 0 0 0 0.4435 3.4325 2.0554 C 0 0 0 0 0 0 -1.3430 1.6216 -0.7268 O 0 0 0 0 0 0 -10.9849 3.8751 4.6368 H 0 0 0 0 0 0 -10.4553 5.1022 2.5434 H 0 0 0 0 0 0 -8.9152 4.1186 0.8755 H 0 0 0 0 0 0 -8.4392 0.6330 3.4163 H 0 0 0 0 0 0 -9.9796 1.6452 5.0646 H 0 0 0 0 0 0 -7.7112 2.1624 0.0407 H 0 0 0 0 0 0 -7.8433 0.6491 0.9069 H 0 0 0 0 0 0 -5.2183 1.2149 -0.3099 H 0 0 0 0 0 0 -5.6238 -0.0934 0.7823 H 0 0 0 0 0 0 -3.1778 0.3238 0.7662 H 0 0 0 0 0 0 -3.8517 0.5563 2.3535 H 0 0 0 0 0 0 -3.1672 2.7812 0.3524 H 0 0 0 0 0 0 -4.3264 3.0746 3.1635 H 0 0 0 0 0 0 -3.9215 4.3621 2.0632 H 0 0 0 0 0 0 -5.6721 3.6383 0.4714 H 0 0 0 0 0 0 -6.3506 3.8800 2.0669 H 0 0 0 0 0 0 0.0251 2.3701 -2.7503 H 0 0 0 0 0 0 2.1587 2.8716 -3.8639 H 0 0 0 0 0 0 4.1629 3.4822 -2.5281 H 0 0 0 0 0 0 4.0210 3.5934 -0.0559 H 0 0 0 0 0 0 2.1684 2.1331 1.9299 H 0 0 0 0 0 0 2.5708 3.8343 1.9155 H 0 0 0 0 0 0 0.4021 3.2237 3.1254 H 0 0 0 0 0 0 0.2598 4.5014 1.9433 H 0 0 0 0 0 0 -0.8701 1.3242 -1.4925 H 0 0 0 0 0 0 -6.1749 1.8367 1.4800 N 0 3 0 0 0 0 -6.1777 1.5326 2.4445 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03944750 > 46.1811 > 7.22026e-05 > 1 > ZINC03944750-2760 $$$$ ZINC03944750 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -9.8617 3.0248 4.5760 C 0 0 0 0 0 0 -10.0400 3.2665 3.2009 C 0 0 0 0 0 0 -9.1751 2.6721 2.2624 C 0 0 0 0 0 0 -8.1241 1.8354 2.6986 C 0 0 0 0 0 0 -7.9543 1.5879 4.0788 C 0 0 0 0 0 0 -8.8215 2.1840 5.0143 C 0 0 0 0 0 0 -7.1763 1.2092 1.6940 C 0 0 0 0 0 0 -4.8067 1.1269 1.0085 C 0 0 0 0 0 0 -3.4405 1.8215 1.1221 C 0 0 0 0 0 0 -3.4838 3.2470 0.5355 C 0 0 0 0 0 0 -4.6167 4.0378 1.2203 C 0 0 0 0 0 0 -5.9635 3.3028 1.1097 C 0 0 0 0 0 0 -2.1244 3.9450 0.7122 C 0 0 0 0 0 0 -1.7930 4.3334 1.8314 O 0 0 0 0 0 0 -1.2445 4.1745 -0.5306 C 0 0 2 0 0 0 -0.8966 2.8135 -1.1496 C 0 0 0 0 0 0 0.4237 2.2088 -0.8127 C 0 0 0 0 0 0 0.7328 0.9198 -1.3052 C 0 0 0 0 0 0 1.9676 0.3145 -1.0044 C 0 0 0 0 0 0 2.9066 0.9938 -0.2081 C 0 0 0 0 0 0 2.6128 2.2791 0.2828 C 0 0 0 0 0 0 1.3791 2.8946 -0.0173 C 0 0 0 0 0 0 1.1085 4.2866 0.5290 C 0 0 0 0 0 0 0.0165 5.0280 -0.2593 C 0 0 0 0 0 0 -1.7387 2.2543 -1.8567 O 0 0 0 0 0 0 -10.5305 3.4776 5.2955 H 0 0 0 0 0 0 -10.8480 3.9048 2.8696 H 0 0 0 0 0 0 -9.3356 2.8650 1.2106 H 0 0 0 0 0 0 -7.1710 0.9357 4.4393 H 0 0 0 0 0 0 -8.6978 1.9929 6.0719 H 0 0 0 0 0 0 -7.6266 1.1936 0.6994 H 0 0 0 0 0 0 -7.0302 0.1664 1.9826 H 0 0 0 0 0 0 -5.0577 0.9692 -0.0427 H 0 0 0 0 0 0 -4.7417 0.1379 1.4662 H 0 0 0 0 0 0 -2.6895 1.2221 0.6038 H 0 0 0 0 0 0 -3.1239 1.8545 2.1672 H 0 0 0 0 0 0 -3.7003 3.1902 -0.5321 H 0 0 0 0 0 0 -4.3797 4.2104 2.2726 H 0 0 0 0 0 0 -4.7017 5.0285 0.7692 H 0 0 0 0 0 0 -6.2817 3.2595 0.0662 H 0 0 0 0 0 0 -6.7183 3.8835 1.6421 H 0 0 0 0 0 0 0.0246 0.3861 -1.9241 H 0 0 0 0 0 0 2.1975 -0.6695 -1.3880 H 0 0 0 0 0 0 3.8562 0.5313 0.0218 H 0 0 0 0 0 0 3.3453 2.7929 0.8898 H 0 0 0 0 0 0 0.8276 4.1919 1.5788 H 0 0 0 0 0 0 2.0301 4.8710 0.5134 H 0 0 0 0 0 0 -0.2463 5.9517 0.2581 H 0 0 0 0 0 0 0.4312 5.3366 -1.2200 H 0 0 0 0 0 0 -1.8602 4.7084 -1.2538 H 0 0 0 0 0 0 -5.8749 1.9243 1.6679 N 0 3 0 0 0 0 -5.6098 2.0273 2.6383 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 51 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 50 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03944750 > 15_R_16_13_24_50 > 48.1499 > 0.00013741 > 1 > 15_R_16_13_24_50 > 15_R_16_13_24_50 > ZINC03944750-2761 $$$$ ZINC03944750 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.0243 -5.7659 -4.5459 C 0 0 0 0 0 0 -3.6493 -5.8607 -4.2604 C 0 0 0 0 0 0 -3.1529 -5.4076 -3.0231 C 0 0 0 0 0 0 -4.0327 -4.8529 -2.0675 C 0 0 0 0 0 0 -5.4130 -4.7675 -2.3544 C 0 0 0 0 0 0 -5.9058 -5.2223 -3.5926 C 0 0 0 0 0 0 -3.5011 -4.3449 -0.7411 C 0 0 0 0 0 0 -3.2978 -2.3077 0.6390 C 0 0 0 0 0 0 -3.3334 -0.7701 0.6235 C 0 0 0 0 0 0 -2.2059 -0.2072 -0.2687 C 0 0 0 0 0 0 -2.3437 -0.8043 -1.6792 C 0 0 0 0 0 0 -2.3321 -2.3406 -1.6350 C 0 0 0 0 0 0 -2.1348 1.3248 -0.3236 C 0 0 0 0 0 0 -3.3740 1.8358 -0.2394 O 0 0 0 0 0 0 -1.0323 2.1175 -0.3925 C 0 0 0 0 0 0 0.3522 1.5640 -0.4993 C 0 0 0 0 0 0 1.4643 2.4039 0.0405 C 0 0 0 0 0 0 2.7903 1.9129 -0.0092 C 0 0 0 0 0 0 3.8585 2.6757 0.4997 C 0 0 0 0 0 0 3.6125 3.9392 1.0656 C 0 0 0 0 0 0 2.2993 4.4407 1.1197 C 0 0 0 0 0 0 1.2248 3.6825 0.6085 C 0 0 0 0 0 0 -0.1777 4.2578 0.6758 C 0 0 0 0 0 0 -1.1062 3.6425 -0.3791 C 0 0 0 0 0 0 0.5769 0.4694 -1.0229 O 0 0 0 0 0 0 -5.4047 -6.1196 -5.4946 H 0 0 0 0 0 0 -2.9780 -6.2885 -4.9927 H 0 0 0 0 0 0 -2.0942 -5.4965 -2.8218 H 0 0 0 0 0 0 -6.1110 -4.3655 -1.6334 H 0 0 0 0 0 0 -6.9629 -5.1632 -3.8139 H 0 0 0 0 0 0 -2.5329 -4.7969 -0.5163 H 0 0 0 0 0 0 -4.1863 -4.6805 0.0398 H 0 0 0 0 0 0 -2.3758 -2.6553 1.1098 H 0 0 0 0 0 0 -4.1215 -2.6761 1.2531 H 0 0 0 0 0 0 -3.2264 -0.3868 1.6400 H 0 0 0 0 0 0 -4.3127 -0.4376 0.2743 H 0 0 0 0 0 0 -1.2787 -0.5681 0.1770 H 0 0 0 0 0 0 -3.2617 -0.4455 -2.1482 H 0 0 0 0 0 0 -1.5288 -0.4567 -2.3167 H 0 0 0 0 0 0 -1.3558 -2.6940 -1.2970 H 0 0 0 0 0 0 -2.4658 -2.7167 -2.6501 H 0 0 0 0 0 0 2.9990 0.9437 -0.4406 H 0 0 0 0 0 0 4.8679 2.2917 0.4556 H 0 0 0 0 0 0 4.4324 4.5254 1.4563 H 0 0 0 0 0 0 2.1236 5.4146 1.5549 H 0 0 0 0 0 0 -0.5720 4.0756 1.6767 H 0 0 0 0 0 0 -0.1378 5.3410 0.5478 H 0 0 0 0 0 0 -2.1181 4.0148 -0.2286 H 0 0 0 0 0 0 -0.7995 3.9912 -1.3669 H 0 0 0 0 0 0 -3.3037 2.7796 -0.2644 H 0 0 0 0 0 0 -3.3999 -2.8638 -0.7373 N 0 3 0 0 0 0 -4.2745 -2.5333 -1.1209 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 51 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 50 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03944750 > 53.1282 > 6.40461e-05 > 1 > ZINC03944750-2762 $$$$ ZINC03944750 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -9.2964 2.8189 5.2800 C 0 0 0 0 0 0 -8.8910 4.0363 4.7015 C 0 0 0 0 0 0 -8.4507 4.0698 3.3645 C 0 0 0 0 0 0 -8.4108 2.8815 2.6022 C 0 0 0 0 0 0 -8.8271 1.6635 3.1835 C 0 0 0 0 0 0 -9.2671 1.6340 4.5208 C 0 0 0 0 0 0 -7.9182 2.9075 1.1681 C 0 0 0 0 0 0 -6.1655 2.0233 -0.3293 C 0 0 0 0 0 0 -4.8032 1.3146 -0.3715 C 0 0 0 0 0 0 -3.6952 2.1840 0.2686 C 0 0 0 0 0 0 -4.1218 2.5892 1.6901 C 0 0 0 0 0 0 -5.5112 3.2509 1.7055 C 0 0 0 0 0 0 -2.3180 1.5115 0.2864 C 0 0 0 0 0 0 -2.4747 0.2089 0.5824 O 0 0 0 0 0 0 -1.1167 2.0958 0.0142 C 0 0 0 0 0 0 0.1528 1.2955 0.0099 C 0 0 0 0 0 0 1.4532 2.0261 -0.0618 C 0 0 0 0 0 0 2.6486 1.2988 -0.2705 C 0 0 0 0 0 0 3.8882 1.9619 -0.3480 C 0 0 0 0 0 0 3.9462 3.3608 -0.2157 C 0 0 0 0 0 0 2.7650 4.0956 -0.0050 C 0 0 0 0 0 0 1.5208 3.4344 0.0709 C 0 0 0 0 0 0 0.2645 4.2404 0.3155 C 0 0 0 0 0 0 -0.9700 3.5838 -0.3146 C 0 0 0 0 0 0 0.1251 0.0621 0.0605 O 0 0 0 0 0 0 -9.6398 2.7956 6.3054 H 0 0 0 0 0 0 -8.9261 4.9453 5.2867 H 0 0 0 0 0 0 -8.1516 5.0173 2.9379 H 0 0 0 0 0 0 -8.8255 0.7426 2.6171 H 0 0 0 0 0 0 -9.5912 0.7039 4.9680 H 0 0 0 0 0 0 -7.9724 3.9195 0.7619 H 0 0 0 0 0 0 -8.6017 2.2991 0.5727 H 0 0 0 0 0 0 -6.1422 2.9225 -0.9483 H 0 0 0 0 0 0 -6.9209 1.3643 -0.7613 H 0 0 0 0 0 0 -4.5371 1.0811 -1.4042 H 0 0 0 0 0 0 -4.8969 0.3542 0.1387 H 0 0 0 0 0 0 -3.6323 3.0805 -0.3470 H 0 0 0 0 0 0 -4.1230 1.7112 2.3393 H 0 0 0 0 0 0 -3.3856 3.2733 2.1165 H 0 0 0 0 0 0 -5.4730 4.2126 1.1905 H 0 0 0 0 0 0 -5.7804 3.4622 2.7414 H 0 0 0 0 0 0 2.6229 0.2225 -0.3744 H 0 0 0 0 0 0 4.7952 1.3962 -0.5082 H 0 0 0 0 0 0 4.8981 3.8695 -0.2734 H 0 0 0 0 0 0 2.8234 5.1697 0.1007 H 0 0 0 0 0 0 0.1307 4.3390 1.3938 H 0 0 0 0 0 0 0.3896 5.2506 -0.0779 H 0 0 0 0 0 0 -1.8405 4.1598 -0.0103 H 0 0 0 0 0 0 -0.9002 3.6685 -1.4001 H 0 0 0 0 0 0 -1.6152 -0.2057 0.5168 H 0 0 0 0 0 0 -6.5349 2.3775 1.0665 N 0 3 0 0 0 0 -6.5384 1.5149 1.5941 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 51 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 50 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03944750 > 56.602 > 6.33928e-05 > 1 > ZINC03944750-2763 $$$$ ZINC03947774 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.8452 6.8542 0.6258 C 0 0 0 0 0 0 8.6055 5.5594 1.1580 O 0 0 0 0 0 0 7.4436 4.9131 0.8006 C 0 0 0 0 0 0 7.1983 3.6649 1.4041 C 0 0 0 0 0 0 6.0341 2.9322 1.1049 C 0 0 0 0 0 0 5.0915 3.4382 0.1845 C 0 0 0 0 0 0 5.3341 4.6890 -0.4249 C 0 0 0 0 0 0 6.4968 5.4225 -0.1207 C 0 0 0 0 0 0 3.8286 2.6411 -0.1289 C 0 0 2 0 0 0 3.7766 1.8177 0.5845 H 0 0 0 0 0 0 3.8500 2.0450 -1.5573 C 0 0 1 0 0 0 4.7944 1.5100 -1.6771 H 0 0 0 0 0 0 2.6854 1.0617 -1.8295 C 0 0 0 0 0 0 2.7695 1.6939 -4.1995 C 0 0 0 0 0 0 3.9357 2.6427 -3.8682 C 0 0 0 0 0 0 3.7893 3.0884 -2.5287 O 0 0 0 0 0 0 2.3448 3.6556 0.1612 S 0 0 0 0 0 0 2.5525 4.3321 1.7799 C 0 0 0 0 0 0 2.4096 3.4889 2.8996 C 0 0 0 0 0 0 2.5887 4.0034 4.1966 C 0 0 0 0 0 0 2.9097 5.3618 4.3712 C 0 0 0 0 0 0 3.0494 6.2064 3.2526 C 0 0 0 0 0 0 2.8714 5.7008 1.9398 C 0 0 0 0 0 0 2.9952 6.4691 0.7997 O 0 0 0 0 0 0 3.4339 7.8121 0.9391 C 0 0 0 0 0 0 8.0550 7.5528 0.9043 H 0 0 0 0 0 0 9.7822 7.2403 1.0273 H 0 0 0 0 0 0 8.9389 6.8276 -0.4606 H 0 0 0 0 0 0 7.9129 3.2735 2.1142 H 0 0 0 0 0 0 5.8740 1.9861 1.6011 H 0 0 0 0 0 0 4.6132 5.1094 -1.1122 H 0 0 0 0 0 0 6.6349 6.3789 -0.6013 H 0 0 0 0 0 0 2.7336 0.2134 -1.1450 H 0 0 0 0 0 0 1.7265 1.5521 -1.6521 H 0 0 0 0 0 0 1.8282 2.2466 -4.1697 H 0 0 0 0 0 0 2.8729 1.3020 -5.2128 H 0 0 0 0 0 0 3.9217 3.5073 -4.5330 H 0 0 0 0 0 0 4.9016 2.1527 -4.0026 H 0 0 0 0 0 0 2.1578 2.4476 2.7692 H 0 0 0 0 0 0 2.4775 3.3598 5.0578 H 0 0 0 0 0 0 3.0467 5.7603 5.3667 H 0 0 0 0 0 0 3.2926 7.2424 3.4315 H 0 0 0 0 0 0 2.7172 8.4095 1.5043 H 0 0 0 0 0 0 4.4112 7.8643 1.4214 H 0 0 0 0 0 0 3.5305 8.2626 -0.0486 H 0 0 0 0 0 0 2.7125 0.5759 -3.2298 N 0 3 0 0 0 0 1.8808 0.0268 -3.4068 H 0 0 0 0 0 0 3.5206 -0.0175 -3.3626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03947774 > 9_R_17_11_6_10 > 11_R_16_9_13_12 > 54.5144 > 8.99731e-05 > 1 > 9_R_17_11_6_10 > 11_R_16_9_13_12 > 9_R_17_11_6_10 > 11_R_16_9_13_12 > ZINC03947774-2764 $$$$ ZINC03949039 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -4.5321 5.7197 -1.0542 C 0 0 0 0 0 0 -4.7996 4.8056 0.1557 C 0 0 0 0 0 0 -5.4391 3.5314 -0.2191 N 0 0 0 0 0 0 -6.8816 3.6376 -0.4944 C 0 0 0 0 0 0 -7.7296 3.4357 0.7727 C 0 0 0 0 0 0 -4.8420 2.3090 -0.1818 C 0 0 0 0 0 0 -5.4648 1.2576 -0.3273 O 0 0 0 0 0 0 -3.3641 2.2143 0.0885 C 0 0 0 0 0 0 -2.4176 2.8290 -0.7557 C 0 0 0 0 0 0 -1.0388 2.6888 -0.5062 C 0 0 0 0 0 0 -0.5591 1.9109 0.5787 C 0 0 0 0 0 0 -1.5246 1.2823 1.4061 C 0 0 0 0 0 0 -2.9035 1.4259 1.1604 C 0 0 0 0 0 0 0.7826 1.7629 0.8060 N 0 0 0 0 0 0 1.7397 2.7378 0.2597 C 0 0 0 0 0 0 2.2958 2.4416 -1.1297 C 0 0 0 0 0 0 3.3652 3.2259 -1.6107 C 0 0 0 0 0 0 3.9194 2.9749 -2.8809 C 0 0 0 0 0 0 3.4058 1.9374 -3.6813 C 0 0 0 0 0 0 2.3353 1.1533 -3.2122 C 0 0 0 0 0 0 1.7818 1.4032 -1.9418 C 0 0 0 0 0 0 1.3169 0.6377 1.5929 C 0 0 1 0 0 0 0.5932 -0.1660 1.4439 H 0 0 0 0 0 0 2.6642 0.0111 1.1083 C 0 0 0 0 0 0 2.6559 -1.3007 3.1863 C 0 0 0 0 0 0 1.4631 -0.5042 3.7860 C 0 0 0 0 0 0 1.3862 0.8911 3.1250 C 0 0 0 0 0 0 2.6957 1.6249 3.4957 C 0 0 0 0 0 0 3.9207 0.7876 3.0361 C 0 0 0 0 0 0 -4.0182 6.6285 -0.7399 H 0 0 0 0 0 0 -3.9121 5.2389 -1.8084 H 0 0 0 0 0 0 -5.4563 6.0294 -1.5419 H 0 0 0 0 0 0 -5.4531 5.3304 0.8539 H 0 0 0 0 0 0 -3.8759 4.6524 0.7137 H 0 0 0 0 0 0 -7.1166 4.6095 -0.9273 H 0 0 0 0 0 0 -7.1765 2.9101 -1.2538 H 0 0 0 0 0 0 -7.4943 4.1755 1.5379 H 0 0 0 0 0 0 -8.7917 3.5265 0.5433 H 0 0 0 0 0 0 -7.5732 2.4454 1.2024 H 0 0 0 0 0 0 -2.7437 3.3928 -1.6160 H 0 0 0 0 0 0 -0.3639 3.1733 -1.1956 H 0 0 0 0 0 0 -1.2437 0.6756 2.2509 H 0 0 0 0 0 0 -3.6193 0.9239 1.7968 H 0 0 0 0 0 0 1.2816 3.7285 0.2400 H 0 0 0 0 0 0 2.5865 2.8488 0.9330 H 0 0 0 0 0 0 3.7636 4.0324 -1.0116 H 0 0 0 0 0 0 4.7336 3.5843 -3.2478 H 0 0 0 0 0 0 3.8248 1.7513 -4.6604 H 0 0 0 0 0 0 1.9316 0.3667 -3.8343 H 0 0 0 0 0 0 0.9516 0.7981 -1.6077 H 0 0 0 0 0 0 2.4631 -0.8388 0.4540 H 0 0 0 0 0 0 3.2851 0.6881 0.5258 H 0 0 0 0 0 0 3.2841 -1.6992 3.9852 H 0 0 0 0 0 0 2.2931 -2.1629 2.6230 H 0 0 0 0 0 0 1.5779 -0.4022 4.8669 H 0 0 0 0 0 0 0.5302 -1.0519 3.6386 H 0 0 0 0 0 0 0.5175 1.4414 3.4898 H 0 0 0 0 0 0 2.7152 2.6230 3.0592 H 0 0 0 0 0 0 2.7403 1.7866 4.5743 H 0 0 0 0 0 0 4.5174 0.4839 3.8984 H 0 0 0 0 0 0 4.5785 1.3918 2.4083 H 0 0 0 0 0 0 3.4619 -0.4203 2.2904 N 0 3 0 0 0 0 4.2707 -0.9302 1.9608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 62 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03949039 > 22_R_14_24_27_23 > 92.8203 > 9.99325e-05 > 1 > 22_R_14_24_27_23 > 22_R_14_24_27_23 > ZINC03949039-2765 $$$$ ZINC03949133 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.9447 -4.8409 0.7664 C 0 0 0 0 0 0 7.0068 -4.0884 1.3248 C 0 0 0 0 0 0 7.0397 -2.6821 1.1897 C 0 0 0 0 0 0 5.9902 -2.0636 0.4888 C 0 0 0 0 0 0 4.9526 -2.7992 -0.0572 C 0 0 0 0 0 0 4.9000 -4.1981 0.0650 C 0 0 0 0 0 0 3.9733 -1.8909 -0.7449 C 0 0 0 0 0 0 4.5234 -0.5400 -0.5358 N 0 0 0 0 0 0 5.7987 -0.6013 0.2051 C 0 0 0 0 0 0 3.8241 0.5731 -0.8403 C 0 0 0 0 0 0 2.6786 0.5349 -1.2874 O 0 0 0 0 0 0 4.4610 1.9121 -0.5838 C 0 0 0 0 0 0 3.7632 2.8789 0.1695 C 0 0 0 0 0 0 4.3181 4.1544 0.3925 C 0 0 0 0 0 0 5.5816 4.4912 -0.1537 C 0 0 0 0 0 0 6.2672 3.5283 -0.9204 C 0 0 0 0 0 0 5.7112 2.2538 -1.1450 C 0 0 0 0 0 0 6.1954 5.7148 0.0053 O 0 0 0 0 0 0 5.4770 6.7463 0.6598 C 0 0 0 0 0 0 6.3457 8.0091 0.6060 C 0 0 0 0 0 0 5.6707 9.2250 1.2667 C 0 0 0 0 0 0 7.6751 10.5167 1.9848 C 0 0 0 0 0 0 8.5182 11.7748 1.7102 C 0 0 0 0 0 0 7.6833 13.0508 1.8795 C 0 0 0 0 0 0 6.4234 12.9770 1.0072 C 0 0 0 0 0 0 5.6220 11.6956 1.2970 C 0 0 0 0 0 0 5.9329 -5.9156 0.8776 H 0 0 0 0 0 0 7.7985 -4.5950 1.8579 H 0 0 0 0 0 0 7.8484 -2.1041 1.6126 H 0 0 0 0 0 0 4.0867 -4.7666 -0.3628 H 0 0 0 0 0 0 3.9076 -2.1249 -1.8082 H 0 0 0 0 0 0 2.9828 -1.9916 -0.2980 H 0 0 0 0 0 0 5.7481 -0.0355 1.1364 H 0 0 0 0 0 0 6.6336 -0.2397 -0.3939 H 0 0 0 0 0 0 2.7906 2.6373 0.5763 H 0 0 0 0 0 0 3.7460 4.8536 0.9818 H 0 0 0 0 0 0 7.2251 3.7747 -1.3550 H 0 0 0 0 0 0 6.2425 1.5472 -1.7666 H 0 0 0 0 0 0 4.5243 6.9231 0.1569 H 0 0 0 0 0 0 5.2754 6.4688 1.6959 H 0 0 0 0 0 0 7.2976 7.7813 1.0858 H 0 0 0 0 0 0 6.5701 8.2282 -0.4392 H 0 0 0 0 0 0 4.6952 9.3597 0.7949 H 0 0 0 0 0 0 5.4728 9.0278 2.3223 H 0 0 0 0 0 0 7.3800 10.4903 3.0358 H 0 0 0 0 0 0 8.2990 9.6387 1.8159 H 0 0 0 0 0 0 8.9339 11.7363 0.7016 H 0 0 0 0 0 0 9.3748 11.8035 2.3866 H 0 0 0 0 0 0 8.2761 13.9283 1.6137 H 0 0 0 0 0 0 7.4046 13.1780 2.9274 H 0 0 0 0 0 0 6.7014 13.0171 -0.0477 H 0 0 0 0 0 0 5.7996 13.8549 1.1866 H 0 0 0 0 0 0 4.7605 11.6593 0.6275 H 0 0 0 0 0 0 5.2261 11.7257 2.3144 H 0 0 0 0 0 0 6.4616 10.4779 1.1192 N 0 3 0 0 0 0 6.7856 10.5045 0.1616 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03949133 > 71.2737 > 4.93587e-05 > 1 > ZINC03949133-2766 $$$$ ZINC03950129 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.6707 14.4795 1.7631 C 0 0 0 0 0 0 2.4578 14.2415 0.8521 C 0 0 2 0 0 0 2.7798 13.6477 -0.0037 H 0 0 0 0 0 0 1.8522 15.5411 0.3088 C 0 0 0 0 0 0 0.3904 15.1791 0.0711 C 0 0 0 0 0 0 0.0732 14.2313 1.2286 C 0 0 0 0 0 0 1.3338 12.0662 1.4569 C 0 0 0 0 0 0 1.0106 11.5144 0.0497 C 0 0 0 0 0 0 1.0079 10.0003 0.0480 C 0 0 0 0 0 0 2.2079 9.2920 -0.1746 C 0 0 0 0 0 0 2.2097 7.8843 -0.1695 C 0 0 0 0 0 0 1.0128 7.1752 0.0547 C 0 0 0 0 0 0 1.0119 5.7658 0.0518 C 0 0 0 0 0 0 -0.1909 5.0468 0.2500 C 0 0 0 0 0 0 -1.3863 5.7618 0.4898 C 0 0 0 0 0 0 -1.3898 7.1702 0.4987 C 0 0 0 0 0 0 -0.1935 7.8819 0.2774 C 0 0 0 0 0 0 -0.1919 9.2918 0.2746 C 0 0 0 0 0 0 -0.2124 3.6191 0.2699 N 0 0 0 0 0 0 0.3409 2.9098 -0.7728 C 0 0 0 0 0 0 0.8506 3.4377 -1.7597 O 0 0 0 0 0 0 0.2635 1.4548 -0.6217 C 0 0 0 0 0 0 -0.3323 0.8720 0.4424 C 0 0 0 0 0 0 -0.9073 1.7313 1.4488 C 0 0 0 0 0 0 -0.8474 3.0165 1.3549 N 0 0 0 0 0 0 4.0975 13.5411 2.1200 H 0 0 0 0 0 0 4.4613 15.0041 1.2236 H 0 0 0 0 0 0 3.4179 15.0857 2.6343 H 0 0 0 0 0 0 2.3511 15.8944 -0.5957 H 0 0 0 0 0 0 1.9160 16.3401 1.0504 H 0 0 0 0 0 0 0.2855 14.6580 -0.8825 H 0 0 0 0 0 0 -0.2648 16.0518 0.0445 H 0 0 0 0 0 0 -0.7476 13.5512 0.9957 H 0 0 0 0 0 0 -0.2397 14.8122 2.0981 H 0 0 0 0 0 0 0.6017 11.6788 2.1680 H 0 0 0 0 0 0 2.3005 11.6807 1.7859 H 0 0 0 0 0 0 1.7350 11.8467 -0.6937 H 0 0 0 0 0 0 0.0379 11.8569 -0.3040 H 0 0 0 0 0 0 3.1359 9.8140 -0.3589 H 0 0 0 0 0 0 3.1310 7.3476 -0.3485 H 0 0 0 0 0 0 1.9346 5.2295 -0.1181 H 0 0 0 0 0 0 -2.3097 5.2263 0.6572 H 0 0 0 0 0 0 -2.3182 7.6942 0.6711 H 0 0 0 0 0 0 -1.1191 9.8214 0.4392 H 0 0 0 0 0 0 0.6995 0.8384 -1.3937 H 0 0 0 0 0 0 -0.3866 -0.2015 0.5458 H 0 0 0 0 0 0 -1.3918 1.2277 2.2861 H 0 0 0 0 0 0 1.3500 13.5516 1.5670 N 0 3 1 0 0 0 1.4965 13.7449 2.5488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03950129 > 2_R_48_4_1_3 > 48_S_2_7_6_49 > 95.8982 > 8.63469e-05 > 1 > 2_R_48_4_1_3 > 48_S_2_7_6_49 > 2_R_48_4_1_3 > 48_S_2_7_6_49 > ZINC03950129-2767 $$$$ ZINC03951269 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.5406 -7.3178 4.4599 C 0 0 0 0 0 0 2.3055 -8.6581 4.0860 C 0 0 0 0 0 0 2.2862 -8.9581 2.7147 C 0 0 0 0 0 0 2.4850 -7.9893 1.7465 C 0 0 0 0 0 0 2.7116 -6.6442 2.0926 C 0 0 0 0 0 0 2.7430 -6.3191 3.4764 C 0 0 0 0 0 0 2.9042 -5.7477 1.0628 O 0 0 0 0 0 0 2.7353 -4.3604 1.2973 C 0 0 0 0 0 0 3.2571 -3.6522 0.0395 C 0 0 0 0 0 0 2.9719 -2.1423 0.0791 C 0 0 0 0 0 0 0.9969 -2.5133 1.4935 C 0 0 0 0 0 0 1.2427 -4.0311 1.4857 C 0 0 0 0 0 0 1.1999 -0.4233 0.1723 C 0 0 0 0 0 0 -0.2696 -0.1482 -0.2337 C 0 0 0 0 0 0 -0.5947 1.2730 -0.1843 N 0 0 0 0 0 0 -0.6864 1.9719 0.9540 C 0 0 0 0 0 0 -0.4399 1.4654 2.0472 O 0 0 0 0 0 0 -1.1725 3.3831 0.8154 C 0 0 0 0 0 0 -0.9173 4.1372 -0.3506 C 0 0 0 0 0 0 -1.3903 5.4598 -0.4058 C 0 0 0 0 0 0 -2.0731 6.0380 0.5972 N 0 0 0 0 0 0 -2.3048 5.3231 1.7132 C 0 0 0 0 0 0 -1.8738 3.9966 1.8690 C 0 0 0 0 0 0 2.4201 -8.4929 0.4772 O 0 0 0 0 0 0 2.3125 -9.9238 0.5748 C 0 0 0 0 0 0 2.0519 -10.2746 2.0583 C 0 0 0 0 0 0 2.5710 -7.0558 5.5080 H 0 0 0 0 0 0 2.1493 -9.4268 4.8297 H 0 0 0 0 0 0 2.9319 -5.3149 3.8182 H 0 0 0 0 0 0 3.3263 -4.0218 2.1488 H 0 0 0 0 0 0 2.8012 -4.0955 -0.8477 H 0 0 0 0 0 0 4.3302 -3.8279 -0.0578 H 0 0 0 0 0 0 3.3313 -1.6917 -0.8478 H 0 0 0 0 0 0 3.5343 -1.6779 0.8921 H 0 0 0 0 0 0 1.4750 -2.0671 2.3683 H 0 0 0 0 0 0 -0.0726 -2.3336 1.6048 H 0 0 0 0 0 0 0.6623 -4.4999 0.6891 H 0 0 0 0 0 0 0.8745 -4.4663 2.4160 H 0 0 0 0 0 0 1.8426 0.0542 -0.5697 H 0 0 0 0 0 0 1.4545 0.0419 1.1264 H 0 0 0 0 0 0 -0.9722 -0.6715 0.4170 H 0 0 0 0 0 0 -0.4600 -0.5081 -1.2459 H 0 0 0 0 0 0 -0.8896 1.7556 -1.0226 H 0 0 0 0 0 0 -0.3577 3.7458 -1.1857 H 0 0 0 0 0 0 -1.2118 6.0700 -1.2789 H 0 0 0 0 0 0 -2.8478 5.8219 2.5024 H 0 0 0 0 0 0 -2.0775 3.4633 2.7872 H 0 0 0 0 0 0 3.2541 -10.3609 0.2403 H 0 0 0 0 0 0 1.5224 -10.3016 -0.0748 H 0 0 0 0 0 0 2.7331 -11.0404 2.4304 H 0 0 0 0 0 0 1.0229 -10.5950 2.2232 H 0 0 0 0 0 0 1.5176 -1.8741 0.2508 N 0 3 0 0 0 0 1.0555 -2.3185 -0.5313 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 52 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03951269 > -1.59539 > 0.00010097 > 1 > ZINC03951269-2768 $$$$ ZINC03951523 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.6589 -2.0930 -1.1160 C 0 0 0 0 0 0 0.7703 -0.5535 -1.1520 C 0 0 1 0 0 0 1.8338 -0.3143 -1.1285 H 0 0 0 0 0 0 0.1441 0.0108 -2.4523 C 0 0 0 0 0 0 2.1210 0.5171 -3.8650 C 0 0 0 0 0 0 2.9671 0.0312 -5.0534 C 0 0 0 0 0 0 2.1356 -0.0396 -6.3503 C 0 0 0 0 0 0 0.8843 -0.9006 -6.1040 C 0 0 0 0 0 0 0.0807 -0.3974 -4.8912 C 0 0 0 0 0 0 2.9491 -0.5528 -7.5576 C 0 0 0 0 0 0 4.1796 0.2890 -7.8404 C 0 0 0 0 0 0 4.0430 1.5624 -8.4329 C 0 0 0 0 0 0 5.1822 2.3506 -8.6866 C 0 0 0 0 0 0 6.4618 1.8686 -8.3510 C 0 0 0 0 0 0 6.6027 0.5965 -7.7642 C 0 0 0 0 0 0 5.4645 -0.1930 -7.5100 C 0 0 0 0 0 0 0.1528 0.1126 0.1058 C 0 0 1 0 0 0 -0.9325 -0.0065 0.0905 H 0 0 0 0 0 0 0.6766 -0.4720 1.4075 C 0 0 0 0 0 0 1.9871 -0.1779 1.8453 C 0 0 0 0 0 0 2.4726 -0.7233 3.0495 C 0 0 0 0 0 0 1.6506 -1.5643 3.8233 C 0 0 0 0 0 0 0.3425 -1.8583 3.3940 C 0 0 0 0 0 0 -0.1443 -1.3131 2.1900 C 0 0 0 0 0 0 0.4311 1.4913 0.0277 O 0 0 0 0 0 0 1.1032 -2.5635 -1.9922 H 0 0 0 0 0 0 1.1773 -2.5095 -0.2506 H 0 0 0 0 0 0 -0.3811 -2.4164 -1.0526 H 0 0 0 0 0 0 -0.8762 -0.3691 -2.5286 H 0 0 0 0 0 0 0.0460 1.0974 -2.4139 H 0 0 0 0 0 0 1.8079 1.5498 -4.0327 H 0 0 0 0 0 0 2.7442 0.5284 -2.9704 H 0 0 0 0 0 0 3.4016 -0.9454 -4.8332 H 0 0 0 0 0 0 3.8112 0.7113 -5.1846 H 0 0 0 0 0 0 1.8048 0.9730 -6.5908 H 0 0 0 0 0 0 1.1723 -1.9428 -5.9541 H 0 0 0 0 0 0 0.2485 -0.8896 -6.9915 H 0 0 0 0 0 0 -0.7715 -1.0606 -4.7315 H 0 0 0 0 0 0 -0.3281 0.5940 -5.0982 H 0 0 0 0 0 0 3.2528 -1.5891 -7.4010 H 0 0 0 0 0 0 2.3287 -0.5566 -8.4556 H 0 0 0 0 0 0 3.0673 1.9407 -8.7018 H 0 0 0 0 0 0 5.0772 3.3237 -9.1451 H 0 0 0 0 0 0 7.3363 2.4716 -8.5512 H 0 0 0 0 0 0 7.5868 0.2252 -7.5156 H 0 0 0 0 0 0 5.5888 -1.1695 -7.0647 H 0 0 0 0 0 0 2.6245 0.4705 1.2612 H 0 0 0 0 0 0 3.4748 -0.4946 3.3842 H 0 0 0 0 0 0 2.0223 -1.9807 4.7492 H 0 0 0 0 0 0 -0.2875 -2.5011 3.9930 H 0 0 0 0 0 0 -1.1514 -1.5476 1.8764 H 0 0 0 0 0 0 0.1948 1.8796 0.8622 H 0 0 0 0 0 0 0.9244 -0.3473 -3.6669 N 0 3 0 0 0 0 1.2619 -1.2876 -3.5156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03951523 > 2_S_17_4_1_3 > 17_S_25_19_2_18 > 45.4092 > 5.33097e-05 > 1 > 2_S_17_4_1_3 > 17_S_25_19_2_18 > 2_S_17_4_1_3 > 17_S_25_19_2_18 > ZINC03951523-2769 $$$$ ZINC03951644 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.5978 6.2696 2.8917 C 0 0 0 0 0 0 -2.6244 4.7344 2.7450 C 0 0 2 0 0 0 -2.7022 4.3025 3.7453 H 0 0 0 0 0 0 -1.2837 4.2782 2.1313 C 0 0 0 0 0 0 -1.2573 2.8362 1.9328 N 0 0 0 0 0 0 -2.3254 2.3661 1.0660 C 0 0 0 0 0 0 -3.6889 2.7676 1.6505 C 0 0 0 0 0 0 -5.1135 4.6166 2.4899 C 0 0 0 0 0 0 -6.2930 4.3387 1.5362 C 0 0 0 0 0 0 -7.6223 4.9110 2.0521 C 0 0 0 0 0 0 -8.7474 4.6033 1.1149 C 0 0 0 0 0 0 -9.2781 5.4359 0.1540 C 0 0 0 0 0 0 -10.2915 4.8417 -0.5471 O 0 0 0 0 0 0 -10.4514 3.5798 -0.0175 C 0 0 0 0 0 0 -9.5123 3.3875 1.0283 C 0 0 0 0 0 0 -9.5360 2.1385 1.6921 C 0 0 0 0 0 0 -10.4584 1.1367 1.3140 C 0 0 0 0 0 0 -11.3747 1.3631 0.2647 C 0 0 0 0 0 0 -11.3738 2.5986 -0.4114 C 0 0 0 0 0 0 -0.6718 2.0032 2.8260 C 0 0 0 0 0 0 -0.0631 0.8009 2.4250 C 0 0 0 0 0 0 0.4824 0.0334 3.4775 C 0 0 0 0 0 0 0.4027 0.4208 4.7578 N 0 0 0 0 0 0 -0.2002 1.5709 5.0031 C 0 0 0 0 0 0 -0.7602 2.3779 4.1082 N 0 0 0 0 0 0 -0.0119 0.4573 1.0878 O 0 0 0 0 0 0 0.7104 -0.7138 0.7279 C 0 0 0 0 0 0 -3.3943 6.6494 3.5311 H 0 0 0 0 0 0 -1.6676 6.5912 3.3638 H 0 0 0 0 0 0 -2.6576 6.7757 1.9273 H 0 0 0 0 0 0 -0.4507 4.5773 2.7719 H 0 0 0 0 0 0 -1.1088 4.7664 1.1713 H 0 0 0 0 0 0 -2.1861 2.7822 0.0671 H 0 0 0 0 0 0 -2.2889 1.2816 0.9499 H 0 0 0 0 0 0 -4.4551 2.4534 0.9425 H 0 0 0 0 0 0 -3.8660 2.2113 2.5733 H 0 0 0 0 0 0 -5.2729 4.1107 3.4443 H 0 0 0 0 0 0 -5.1362 5.6837 2.7035 H 0 0 0 0 0 0 -6.0871 4.7632 0.5521 H 0 0 0 0 0 0 -6.4298 3.2664 1.3939 H 0 0 0 0 0 0 -7.8467 4.5008 3.0383 H 0 0 0 0 0 0 -7.5392 5.9904 2.1900 H 0 0 0 0 0 0 -9.0541 6.4480 -0.1546 H 0 0 0 0 0 0 -8.8524 1.9514 2.5042 H 0 0 0 0 0 0 -10.4723 0.1882 1.8349 H 0 0 0 0 0 0 -12.0809 0.5926 -0.0161 H 0 0 0 0 0 0 -12.0686 2.7986 -1.2134 H 0 0 0 0 0 0 0.9830 -0.9079 3.3076 H 0 0 0 0 0 0 -0.2667 1.8751 6.0366 H 0 0 0 0 0 0 0.2632 -1.6102 1.1599 H 0 0 0 0 0 0 1.7566 -0.6501 1.0313 H 0 0 0 0 0 0 0.6916 -0.8294 -0.3561 H 0 0 0 0 0 0 -3.7824 4.2337 1.9303 N 0 3 1 0 0 0 -3.6901 4.6871 1.0330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03951644 > 2_R_53_4_1_3 > 53_R_2_7_8_54 > -38.782 > 8.35202e-05 > 1 > 2_R_53_4_1_3 > 53_R_2_7_8_54 > 2_R_53_4_1_3 > 53_R_2_7_8_54 > ZINC03951644-2770 $$$$ ZINC03951676 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -0.8185 9.7050 4.8018 C 0 0 0 0 0 0 0.5747 10.1411 4.3216 C 0 0 0 0 0 0 1.6164 9.1813 4.7244 N 0 0 0 0 0 0 2.3033 9.5351 5.9763 C 0 0 0 0 0 0 3.5663 10.3675 5.7081 C 0 0 0 0 0 0 1.8861 8.0066 4.0945 C 0 0 0 0 0 0 2.6420 7.1545 4.5588 O 0 0 0 0 0 0 1.2284 7.7214 2.7719 C 0 0 0 0 0 0 0.4070 6.5844 2.6348 C 0 0 0 0 0 0 -0.1728 6.2679 1.3912 C 0 0 0 0 0 0 0.0719 7.0699 0.2530 C 0 0 0 0 0 0 0.9116 8.2005 0.3925 C 0 0 0 0 0 0 1.4925 8.5171 1.6364 C 0 0 0 0 0 0 -0.5437 6.7196 -1.0460 C 0 0 0 0 0 0 -0.8759 7.6700 -1.9472 C 0 0 0 0 0 0 -1.4482 7.4143 -3.3355 C 0 0 0 0 0 0 -3.6638 8.4561 -2.8991 C 0 0 0 0 0 0 -3.4442 6.6607 -4.5698 C 0 0 0 0 0 0 -0.7913 5.3066 -1.3686 C 0 0 0 0 0 0 0.2733 4.4486 -1.7133 C 0 0 0 0 0 0 0.0169 3.1052 -2.0527 C 0 0 0 0 0 0 -1.3036 2.6138 -2.0538 C 0 0 0 0 0 0 -2.3656 3.4654 -1.6929 C 0 0 0 0 0 0 -2.1062 4.7978 -1.3292 C 0 0 0 0 0 0 -3.6549 3.0282 -1.7052 O 0 0 0 0 0 0 -1.1187 8.7565 4.3556 H 0 0 0 0 0 0 -0.8447 9.5870 5.8858 H 0 0 0 0 0 0 -1.5707 10.4475 4.5342 H 0 0 0 0 0 0 0.8015 11.1227 4.7407 H 0 0 0 0 0 0 0.5636 10.3047 3.2464 H 0 0 0 0 0 0 1.6294 10.0921 6.6287 H 0 0 0 0 0 0 2.5680 8.6425 6.5470 H 0 0 0 0 0 0 4.2855 9.8101 5.1065 H 0 0 0 0 0 0 3.3328 11.2938 5.1828 H 0 0 0 0 0 0 4.0593 10.6333 6.6437 H 0 0 0 0 0 0 0.2299 5.9466 3.4903 H 0 0 0 0 0 0 -0.7985 5.3895 1.3236 H 0 0 0 0 0 0 1.1516 8.8227 -0.4566 H 0 0 0 0 0 0 2.1591 9.3646 1.7175 H 0 0 0 0 0 0 -0.7278 8.7113 -1.6962 H 0 0 0 0 0 0 -1.1684 8.2347 -3.9989 H 0 0 0 0 0 0 -0.9770 6.5195 -3.7475 H 0 0 0 0 0 0 -3.5012 9.2721 -3.6054 H 0 0 0 0 0 0 -4.7366 8.2617 -2.8515 H 0 0 0 0 0 0 -3.3572 8.7988 -1.9098 H 0 0 0 0 0 0 -2.9572 5.7099 -4.7944 H 0 0 0 0 0 0 -4.5153 6.4646 -4.4977 H 0 0 0 0 0 0 -3.2785 7.3345 -5.4122 H 0 0 0 0 0 0 1.2904 4.8173 -1.7177 H 0 0 0 0 0 0 0.8359 2.4498 -2.3150 H 0 0 0 0 0 0 -1.4848 1.5837 -2.3274 H 0 0 0 0 0 0 -2.9248 5.4234 -1.0067 H 0 0 0 0 0 0 -3.7400 2.0847 -1.7476 H 0 0 0 0 0 0 -2.9235 7.2364 -3.3070 N 0 3 0 0 0 0 -3.1000 6.5328 -2.6005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 54 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03951676 > 58.6536 > 4.94723e-05 > 1 > ZINC03951676-2771 $$$$ ZINC03951677 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -8.9744 5.4380 2.0764 C 0 0 0 0 0 0 -8.1292 4.0722 0.2177 C 0 0 0 0 0 0 -6.6004 5.5855 1.4480 C 0 0 0 0 0 0 -5.3340 4.7731 1.2064 C 0 0 0 0 0 0 -4.6287 4.6900 0.0556 C 0 0 0 0 0 0 -3.4321 3.8232 -0.0332 C 0 0 0 0 0 0 -3.3439 2.6076 0.6851 C 0 0 0 0 0 0 -2.1990 1.7939 0.5839 C 0 0 0 0 0 0 -1.1096 2.1833 -0.2222 C 0 0 0 0 0 0 -1.1992 3.3868 -0.9554 C 0 0 0 0 0 0 -2.3434 4.2016 -0.8518 C 0 0 0 0 0 0 0.0790 1.2680 -0.3506 C 0 0 0 0 0 0 -0.1142 0.0757 -0.5844 O 0 0 0 0 0 0 1.3173 1.7813 -0.1683 N 0 0 0 0 0 0 1.6561 3.1191 0.3234 C 0 0 0 0 0 0 3.1041 3.0266 0.8069 C 0 0 0 0 0 0 3.7019 1.9145 -0.0441 C 0 0 0 0 0 0 2.5265 0.9670 -0.2916 C 0 0 0 0 0 0 -5.0462 5.4379 -1.1434 C 0 0 0 0 0 0 -5.4719 4.7427 -2.2937 C 0 0 0 0 0 0 -5.8677 5.4518 -3.4429 C 0 0 0 0 0 0 -5.8341 6.8595 -3.4535 C 0 0 0 0 0 0 -5.3889 7.5712 -2.3128 C 0 0 0 0 0 0 -4.9911 6.8479 -1.1717 C 0 0 0 0 0 0 -5.3199 8.9434 -2.2309 O 0 0 0 0 0 0 -5.5725 9.6984 -3.4083 C 0 0 0 0 0 0 -9.2720 6.2698 1.4350 H 0 0 0 0 0 0 -9.8317 4.7710 2.1823 H 0 0 0 0 0 0 -8.7510 5.8393 3.0664 H 0 0 0 0 0 0 -7.3152 3.4320 -0.1252 H 0 0 0 0 0 0 -9.0157 3.4419 0.3037 H 0 0 0 0 0 0 -8.3190 4.8160 -0.5586 H 0 0 0 0 0 0 -6.4642 6.1156 2.3924 H 0 0 0 0 0 0 -6.7532 6.3550 0.6919 H 0 0 0 0 0 0 -4.9870 4.2154 2.0651 H 0 0 0 0 0 0 -4.1581 2.2640 1.3041 H 0 0 0 0 0 0 -2.1541 0.8555 1.1204 H 0 0 0 0 0 0 -0.3972 3.6832 -1.6162 H 0 0 0 0 0 0 -2.3795 5.1197 -1.4216 H 0 0 0 0 0 0 1.5872 3.8335 -0.4971 H 0 0 0 0 0 0 0.9918 3.4499 1.1236 H 0 0 0 0 0 0 3.1247 2.7343 1.8581 H 0 0 0 0 0 0 3.6449 3.9693 0.7132 H 0 0 0 0 0 0 4.5488 1.4214 0.4351 H 0 0 0 0 0 0 4.0504 2.3243 -0.9935 H 0 0 0 0 0 0 2.5032 0.1782 0.4626 H 0 0 0 0 0 0 2.5919 0.4889 -1.2707 H 0 0 0 0 0 0 -5.4828 3.6615 -2.3049 H 0 0 0 0 0 0 -6.1876 4.9161 -4.3257 H 0 0 0 0 0 0 -6.1435 7.3700 -4.3536 H 0 0 0 0 0 0 -4.6320 7.3930 -0.3105 H 0 0 0 0 0 0 -5.4144 10.7564 -3.1987 H 0 0 0 0 0 0 -4.8948 9.4186 -4.2162 H 0 0 0 0 0 0 -6.6034 9.5804 -3.7444 H 0 0 0 0 0 0 -7.8054 4.7185 1.5155 N 0 3 0 0 0 0 -7.5932 3.9739 2.1662 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 55 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 55 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03951677 > 72.2366 > 6.82511e-05 > 1 > ZINC03951677-2772 $$$$ ZINC03951681 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 1.0052 9.7401 2.7418 C 0 0 0 0 0 0 0.6640 9.2586 4.1667 C 0 0 0 0 0 0 -0.5170 10.0275 4.7879 C 0 0 0 0 0 0 0.5740 7.7767 4.3024 N 0 0 0 0 0 0 1.4718 7.1815 5.3272 C 0 0 0 0 0 0 2.9514 7.2375 4.8987 C 0 0 0 0 0 0 1.2424 7.7650 6.7366 C 0 0 0 0 0 0 -0.0819 6.9381 3.4463 C 0 0 0 0 0 0 0.2234 5.7557 3.2946 O 0 0 0 0 0 0 -1.2661 7.4410 2.6688 C 0 0 0 0 0 0 -2.4318 7.8828 3.3303 C 0 0 0 0 0 0 -3.5620 8.2838 2.5917 C 0 0 0 0 0 0 -3.5462 8.2288 1.1831 C 0 0 0 0 0 0 -2.4007 7.7382 0.5214 C 0 0 0 0 0 0 -1.2695 7.3429 1.2609 C 0 0 0 0 0 0 -4.7364 8.6306 0.4184 C 0 0 0 0 0 0 -4.8371 9.8933 -0.0532 C 0 0 0 0 0 0 -3.8160 11.0096 0.1227 C 0 0 0 0 0 0 -2.5201 12.7368 -1.0575 C 0 0 0 0 0 0 -2.4428 10.4148 -1.8559 C 0 0 0 0 0 0 -5.8273 7.6478 0.2145 C 0 0 0 0 0 0 -5.5389 6.2645 0.1384 C 0 0 0 0 0 0 -6.5651 5.3229 -0.0719 C 0 0 0 0 0 0 -7.8985 5.7485 -0.2122 C 0 0 0 0 0 0 -8.2015 7.1203 -0.1366 C 0 0 0 0 0 0 -7.1752 8.0590 0.0763 C 0 0 0 0 0 0 -9.4852 7.5581 -0.2673 O 0 0 0 0 0 0 1.8469 9.1813 2.3298 H 0 0 0 0 0 0 0.1659 9.6453 2.0552 H 0 0 0 0 0 0 1.2922 10.7921 2.7524 H 0 0 0 0 0 0 1.5272 9.5749 4.7498 H 0 0 0 0 0 0 -0.8438 9.5778 5.7259 H 0 0 0 0 0 0 -0.2245 11.0542 5.0109 H 0 0 0 0 0 0 -1.3728 10.0918 4.1203 H 0 0 0 0 0 0 1.2352 6.1213 5.4436 H 0 0 0 0 0 0 3.3348 8.2555 4.8382 H 0 0 0 0 0 0 3.5793 6.6980 5.6087 H 0 0 0 0 0 0 3.0939 6.7685 3.9243 H 0 0 0 0 0 0 1.8138 7.2065 7.4790 H 0 0 0 0 0 0 1.5475 8.8073 6.8231 H 0 0 0 0 0 0 0.1929 7.6963 7.0244 H 0 0 0 0 0 0 -2.4646 7.8981 4.4112 H 0 0 0 0 0 0 -4.4502 8.6130 3.1131 H 0 0 0 0 0 0 -2.3943 7.6302 -0.5531 H 0 0 0 0 0 0 -0.4036 6.9384 0.7539 H 0 0 0 0 0 0 -5.7187 10.1728 -0.6120 H 0 0 0 0 0 0 -4.3346 11.8390 0.6070 H 0 0 0 0 0 0 -3.0065 10.7241 0.7966 H 0 0 0 0 0 0 -1.6469 12.6306 -0.4110 H 0 0 0 0 0 0 -2.1769 13.0865 -2.0327 H 0 0 0 0 0 0 -3.1568 13.5179 -0.6384 H 0 0 0 0 0 0 -3.0294 9.5174 -2.0579 H 0 0 0 0 0 0 -2.0679 10.7734 -2.8160 H 0 0 0 0 0 0 -1.5842 10.1269 -1.2463 H 0 0 0 0 0 0 -4.5254 5.9043 0.2438 H 0 0 0 0 0 0 -6.3285 4.2695 -0.1239 H 0 0 0 0 0 0 -8.6759 5.0154 -0.3731 H 0 0 0 0 0 0 -7.4540 9.0986 0.1513 H 0 0 0 0 0 0 -10.1226 6.8639 -0.3525 H 0 0 0 0 0 0 -3.2570 11.4559 -1.1800 N 0 3 0 0 0 0 -4.0467 11.6424 -1.7845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 60 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 19 60 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 20 60 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03951681 > 73.0386 > 0.000103368 > 1 > ZINC03951681-2773 $$$$ ZINC03951840 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3608 -2.7602 -0.1328 C 0 0 0 0 0 0 0.6658 -1.9573 0.4393 O 0 0 0 0 0 0 0.6895 -0.6291 0.0970 C 0 0 0 0 0 0 1.6149 0.3403 0.5646 C 0 0 0 0 0 0 1.2211 1.4853 -0.0639 C 0 0 0 0 0 0 0.1344 1.2489 -0.8411 O 0 0 0 0 0 0 -0.1908 -0.1065 -0.7453 N 0 0 0 0 0 0 1.7182 2.8933 -0.0329 C 0 0 1 0 0 0 2.5964 2.9258 0.6136 H 0 0 0 0 0 0 2.0739 3.4311 -1.4314 C 0 0 0 0 0 0 3.6689 5.2722 -0.9103 C 0 0 0 0 0 0 3.7835 6.7902 -0.6964 C 0 0 0 0 0 0 3.4019 7.5733 -1.9691 C 0 0 0 0 0 0 2.0001 7.1368 -2.4302 C 0 0 0 0 0 0 1.9116 5.6109 -2.6121 C 0 0 0 0 0 0 3.4856 9.1028 -1.7789 C 0 0 0 0 0 0 4.8648 9.5684 -1.3501 C 0 0 0 0 0 0 5.0986 9.9719 -0.0178 C 0 0 0 0 0 0 6.3828 10.3931 0.3782 C 0 0 0 0 0 0 7.4368 10.4149 -0.5550 C 0 0 0 0 0 0 7.2061 10.0181 -1.8860 C 0 0 0 0 0 0 5.9226 9.5965 -2.2837 C 0 0 0 0 0 0 0.7614 3.7887 0.5033 O 0 0 0 0 0 0 -0.2890 -2.7826 -1.2213 H 0 0 0 0 0 0 -0.2642 -3.7844 0.2270 H 0 0 0 0 0 0 -1.3514 -2.4011 0.1501 H 0 0 0 0 0 0 2.4297 0.1936 1.2570 H 0 0 0 0 0 0 2.9292 2.9045 -1.8586 H 0 0 0 0 0 0 1.2307 3.2321 -2.0961 H 0 0 0 0 0 0 3.9114 4.7651 0.0243 H 0 0 0 0 0 0 4.4082 4.9459 -1.6446 H 0 0 0 0 0 0 4.8071 7.0282 -0.4002 H 0 0 0 0 0 0 3.1506 7.1017 0.1366 H 0 0 0 0 0 0 4.1125 7.3060 -2.7539 H 0 0 0 0 0 0 1.7491 7.6307 -3.3710 H 0 0 0 0 0 0 1.2508 7.4681 -1.7085 H 0 0 0 0 0 0 2.5515 5.2941 -3.4381 H 0 0 0 0 0 0 0.8884 5.3478 -2.8877 H 0 0 0 0 0 0 3.2309 9.6126 -2.7098 H 0 0 0 0 0 0 2.7500 9.4373 -1.0455 H 0 0 0 0 0 0 4.2979 9.9668 0.7075 H 0 0 0 0 0 0 6.5601 10.7076 1.3970 H 0 0 0 0 0 0 8.4206 10.7448 -0.2520 H 0 0 0 0 0 0 8.0144 10.0451 -2.6031 H 0 0 0 0 0 0 5.7564 9.3024 -3.3100 H 0 0 0 0 0 0 0.2834 3.3299 1.1888 H 0 0 0 0 0 0 2.3054 4.8964 -1.3690 N 0 3 0 0 0 0 1.6472 5.1723 -0.6427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03951840 > 8_R_23_5_10_9 > 20.4557 > 7.66706e-05 > 1 > 8_R_23_5_10_9 > 8_R_23_5_10_9 > ZINC03951840-2774 $$$$ ZINC03952350 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.9439 6.7881 -4.7191 C 0 0 0 0 0 0 -3.9982 5.8038 -5.4176 C 0 0 0 0 0 0 -4.7392 4.5540 -5.9410 C 0 0 0 0 0 0 -3.1430 4.0165 -7.7871 C 0 0 0 0 0 0 -4.0761 4.5639 -8.8875 C 0 0 0 0 0 0 -3.2961 4.9192 -10.1364 C 0 0 0 0 0 0 -2.7316 6.2052 -10.2820 C 0 0 0 0 0 0 -1.9941 6.5282 -11.4381 C 0 0 0 0 0 0 -1.8175 5.5663 -12.4519 C 0 0 0 0 0 0 -2.3811 4.2853 -12.3102 C 0 0 0 0 0 0 -3.1204 3.9606 -11.1572 C 0 0 0 0 0 0 -1.1044 5.8601 -13.5745 O 0 0 0 0 0 0 -2.9129 2.8360 -5.5915 C 0 0 1 0 0 0 -2.0662 3.5048 -5.4225 H 0 0 0 0 0 0 -3.5452 2.5342 -4.2109 C 0 0 0 0 0 0 -2.6534 1.6630 -3.3515 C 0 0 0 0 0 0 -2.9081 1.5659 -1.9642 C 0 0 0 0 0 0 -2.0554 0.7662 -1.1860 C 0 0 0 0 0 0 -0.9843 0.0830 -1.7475 C 0 0 0 0 0 0 -0.7174 0.1656 -3.1256 C 0 0 0 0 0 0 -1.5662 0.9543 -3.9349 C 0 0 0 0 0 0 -1.2898 1.0328 -5.2788 O 0 0 0 0 0 0 -2.3372 1.4941 -6.1169 C 0 0 0 0 0 0 -0.2116 -0.7015 -0.7145 C 0 0 0 0 0 0 -0.9525 -0.4235 0.6184 C 0 0 0 0 0 0 -2.1074 0.5120 0.2547 C 0 0 0 0 0 0 -2.9206 0.9548 1.0617 O 0 0 0 0 0 0 -4.3995 7.6642 -4.3629 H 0 0 0 0 0 0 -5.7252 7.1430 -5.3926 H 0 0 0 0 0 0 -5.4289 6.3344 -3.8535 H 0 0 0 0 0 0 -3.2122 5.5252 -4.7148 H 0 0 0 0 0 0 -3.5051 6.3309 -6.2348 H 0 0 0 0 0 0 -5.4998 4.8621 -6.6583 H 0 0 0 0 0 0 -5.3310 4.1130 -5.1387 H 0 0 0 0 0 0 -2.4045 4.7742 -7.5194 H 0 0 0 0 0 0 -2.5753 3.2098 -8.2456 H 0 0 0 0 0 0 -4.8447 3.8344 -9.1477 H 0 0 0 0 0 0 -4.5959 5.4666 -8.5647 H 0 0 0 0 0 0 -2.8587 6.9571 -9.5165 H 0 0 0 0 0 0 -1.5683 7.5162 -11.5393 H 0 0 0 0 0 0 -2.2468 3.5530 -13.0942 H 0 0 0 0 0 0 -3.5489 2.9723 -11.0755 H 0 0 0 0 0 0 -0.7999 6.7532 -13.6304 H 0 0 0 0 0 0 -4.4950 2.0085 -4.3213 H 0 0 0 0 0 0 -3.7404 3.4497 -3.6510 H 0 0 0 0 0 0 -3.7290 2.0900 -1.4942 H 0 0 0 0 0 0 0.1185 -0.3668 -3.5573 H 0 0 0 0 0 0 -3.1142 0.7305 -6.1850 H 0 0 0 0 0 0 -1.8995 1.5805 -7.1086 H 0 0 0 0 0 0 -0.2178 -1.7640 -0.9604 H 0 0 0 0 0 0 0.8236 -0.3606 -0.6741 H 0 0 0 0 0 0 -1.3458 -1.3395 1.0588 H 0 0 0 0 0 0 -0.3023 0.0599 1.3472 H 0 0 0 0 0 0 -3.8444 3.5224 -6.5586 N 0 3 1 0 0 0 -4.4776 2.8006 -6.8778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 54 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 13 54 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03952350 > 13_S_54_23_15_14 > 54_S_13_4_3_55 > 65.1501 > 6.55487e-05 > 1 > 13_S_54_23_15_14 > 54_S_13_4_3_55 > 13_S_54_23_15_14 > 54_S_13_4_3_55 > ZINC03952350-2775 $$$$ ZINC03952625 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.3657 5.7180 -2.6046 C 0 0 0 0 0 0 -6.6620 6.7488 -3.4665 C 0 0 0 0 0 0 -7.4242 7.6028 -4.2906 C 0 0 0 0 0 0 -6.7880 8.5650 -5.0949 C 0 0 0 0 0 0 -5.3865 8.6756 -5.0770 C 0 0 0 0 0 0 -4.6210 7.8254 -4.2564 C 0 0 0 0 0 0 -5.2522 6.8512 -3.4413 C 0 0 0 0 0 0 -4.5712 5.9831 -2.6138 O 0 0 0 0 0 0 -3.1587 6.0807 -2.5479 C 0 0 0 0 0 0 -2.7041 5.0092 -1.5482 C 0 0 2 0 0 0 -3.3302 5.0732 -0.6572 H 0 0 0 0 0 0 -1.2111 5.1131 -1.1776 C 0 0 0 0 0 0 0.5114 3.3534 -1.3757 C 0 0 0 0 0 0 0.8771 1.9042 -1.0269 C 0 0 0 0 0 0 1.0307 1.7387 0.4855 C 0 0 0 0 0 0 -0.2491 2.1989 1.1915 C 0 0 0 0 0 0 -0.6474 3.6485 0.8127 C 0 0 2 0 0 0 0.1485 4.3102 1.1608 H 0 0 0 0 0 0 -1.9551 4.0663 1.5371 C 0 0 0 0 0 0 -1.8905 3.9079 3.0449 C 0 0 0 0 0 0 -2.5798 2.8517 3.6800 C 0 0 0 0 0 0 -2.5107 2.7027 5.0783 C 0 0 0 0 0 0 -1.7569 3.6088 5.8479 C 0 0 0 0 0 0 -1.0734 4.6667 5.2194 C 0 0 0 0 0 0 -1.1402 4.8180 3.8210 C 0 0 0 0 0 0 -2.8859 3.7363 -2.1428 O 0 0 0 0 0 0 -7.1175 5.8705 -1.5541 H 0 0 0 0 0 0 -8.4493 5.7821 -2.7077 H 0 0 0 0 0 0 -7.0576 4.7125 -2.8910 H 0 0 0 0 0 0 -8.5021 7.5259 -4.3112 H 0 0 0 0 0 0 -7.3761 9.2176 -5.7250 H 0 0 0 0 0 0 -4.8995 9.4156 -5.6959 H 0 0 0 0 0 0 -3.5498 7.9476 -4.2772 H 0 0 0 0 0 0 -2.8772 7.0713 -2.1857 H 0 0 0 0 0 0 -2.6993 5.9271 -3.5265 H 0 0 0 0 0 0 -1.0238 5.9196 -0.4668 H 0 0 0 0 0 0 -0.6611 5.3916 -2.0786 H 0 0 0 0 0 0 1.3370 4.0199 -1.1186 H 0 0 0 0 0 0 0.3739 3.4220 -2.4568 H 0 0 0 0 0 0 1.8059 1.6222 -1.5264 H 0 0 0 0 0 0 0.1122 1.2211 -1.4014 H 0 0 0 0 0 0 1.2419 0.6963 0.7316 H 0 0 0 0 0 0 1.8849 2.3166 0.8435 H 0 0 0 0 0 0 -1.0642 1.5130 0.9537 H 0 0 0 0 0 0 -0.0925 2.1131 2.2684 H 0 0 0 0 0 0 -2.1940 5.1138 1.3563 H 0 0 0 0 0 0 -2.7987 3.4859 1.1593 H 0 0 0 0 0 0 -3.1657 2.1467 3.1074 H 0 0 0 0 0 0 -3.0387 1.8944 5.5649 H 0 0 0 0 0 0 -1.7074 3.4949 6.9220 H 0 0 0 0 0 0 -0.5009 5.3639 5.8153 H 0 0 0 0 0 0 -0.6132 5.6402 3.3591 H 0 0 0 0 0 0 -3.7431 3.7466 -2.5659 H 0 0 0 0 0 0 -0.7283 3.7955 -0.6777 N 0 3 1 0 0 0 -1.4691 3.1851 -1.0212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 54 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03952625 > 10_S_26_9_12_11 > 17_R_54_19_16_18 > 54_R_17_12_13_55 > 42.3081 > 6.19747e-05 > 1 > 10_S_26_9_12_11 > 17_R_54_19_16_18 > 54_R_17_12_13_55 > 10_S_26_9_12_11 > 17_R_54_19_16_18 > 54_R_17_12_13_55 > ZINC03952625-2776 $$$$ ZINC03952626 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.2590 -1.2734 -5.4558 C 0 0 0 0 0 0 3.7696 -0.2891 -4.5887 C 0 0 0 0 0 0 3.0223 0.1200 -3.4676 C 0 0 0 0 0 0 1.7577 -0.4533 -3.2111 C 0 0 0 0 0 0 1.2520 -1.4451 -4.0798 C 0 0 0 0 0 0 2.0014 -1.8520 -5.2003 C 0 0 0 0 0 0 0.9481 -0.0038 -2.0078 C 0 0 0 0 0 0 0.3249 1.4139 -2.1606 C 0 0 1 0 0 0 1.1491 2.1300 -2.1827 H 0 0 0 0 0 0 -0.4294 1.5335 -3.5116 C 0 0 0 0 0 0 -1.0598 2.9135 -3.7168 C 0 0 0 0 0 0 -1.9619 3.2497 -2.5312 C 0 0 0 0 0 0 -1.1757 3.1543 -1.2176 C 0 0 0 0 0 0 0.0166 1.6503 0.3441 C 0 0 0 0 0 0 -1.0518 1.6195 1.4507 C 0 0 0 0 0 0 -2.0465 0.7026 1.0157 O 0 0 0 0 0 0 -3.1247 0.4656 1.8406 C 0 0 0 0 0 0 -3.3228 1.0857 3.0998 C 0 0 0 0 0 0 -4.4615 0.7807 3.8724 C 0 0 0 0 0 0 -5.4257 -0.1451 3.4123 C 0 0 0 0 0 0 -5.2225 -0.7613 2.1570 C 0 0 0 0 0 0 -4.0853 -0.4582 1.3828 C 0 0 0 0 0 0 -6.6192 -0.4609 4.2254 N 0 3 0 0 0 0 -7.4247 -1.2688 3.7761 O 0 0 0 0 0 0 -6.7447 0.1046 5.3061 O 0 5 0 0 0 0 3.8348 -1.5893 -6.3146 H 0 0 0 0 0 0 4.7390 0.1476 -4.7848 H 0 0 0 0 0 0 3.4341 0.8723 -2.8106 H 0 0 0 0 0 0 0.2901 -1.9037 -3.8996 H 0 0 0 0 0 0 1.6151 -2.6120 -5.8650 H 0 0 0 0 0 0 1.6428 -0.0481 -1.1699 H 0 0 0 0 0 0 0.1711 -0.7431 -1.8077 H 0 0 0 0 0 0 0.2465 1.3497 -4.3488 H 0 0 0 0 0 0 -1.2008 0.7643 -3.5790 H 0 0 0 0 0 0 -0.2793 3.6693 -3.8233 H 0 0 0 0 0 0 -1.6325 2.9322 -4.6461 H 0 0 0 0 0 0 -2.3676 4.2561 -2.6517 H 0 0 0 0 0 0 -2.8211 2.5768 -2.5107 H 0 0 0 0 0 0 -1.8601 3.4046 -0.4078 H 0 0 0 0 0 0 -0.3870 3.9095 -1.2016 H 0 0 0 0 0 0 0.5448 0.7057 0.4432 H 0 0 0 0 0 0 0.7515 2.4344 0.5343 H 0 0 0 0 0 0 -0.6033 1.2885 2.3894 H 0 0 0 0 0 0 -1.4790 2.6084 1.6215 H 0 0 0 0 0 0 -2.6238 1.7984 3.5103 H 0 0 0 0 0 0 -4.5974 1.2612 4.8316 H 0 0 0 0 0 0 -5.9449 -1.4750 1.7853 H 0 0 0 0 0 0 -3.9554 -0.9490 0.4289 H 0 0 0 0 0 0 -0.5785 1.7992 -1.0204 N 0 3 2 0 0 0 -1.3509 1.1436 -1.0415 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 49 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 49 50 1 0 0 0 M CHG 3 23 1 25 -1 49 1 M END > ZINC03952626 > 8_R_49_7_10_9 > 49_R_8_14_13_50 > 67.5987 > 0.000102487 > 1 > 8_R_49_7_10_9 > 49_R_8_14_13_50 > 8_R_49_7_10_9 > 49_R_8_14_13_50 > ZINC03952626-2777 $$$$ ZINC03952630 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.8373 5.2282 5.1803 C 0 0 0 0 0 0 5.7141 4.5255 5.6568 C 0 0 0 0 0 0 5.6100 3.1367 5.4476 C 0 0 0 0 0 0 6.6295 2.4456 4.7580 C 0 0 0 0 0 0 7.7559 3.1526 4.2862 C 0 0 0 0 0 0 7.8586 4.5413 4.4964 C 0 0 0 0 0 0 6.5166 0.9511 4.5201 C 0 0 0 0 0 0 6.1643 0.6013 3.0585 C 0 0 0 0 0 0 6.0847 -0.9203 2.8446 C 0 0 0 0 0 0 5.7242 -1.2689 1.3898 C 0 0 0 0 0 0 4.5071 0.8581 1.1406 C 0 0 0 0 0 0 4.8461 1.2487 2.5885 C 0 0 0 0 0 0 3.9744 -1.0298 -0.3690 C 0 0 0 0 0 0 3.3657 -2.4405 -0.3547 C 0 0 0 0 0 0 2.4463 -2.4652 0.7282 O 0 0 0 0 0 0 1.7555 -3.6331 0.9719 C 0 0 0 0 0 0 1.9076 -4.8239 0.2181 C 0 0 0 0 0 0 1.1614 -5.9705 0.5482 C 0 0 0 0 0 0 0.2592 -5.9422 1.6274 C 0 0 0 0 0 0 0.0906 -4.7646 2.3883 C 0 0 0 0 0 0 0.8445 -3.6200 2.0485 C 0 0 0 0 0 0 -0.8546 -4.7114 3.5257 C 0 0 0 0 0 0 -1.5586 -5.6856 3.9258 N 0 0 0 0 0 0 -2.3339 -5.2425 5.0405 O 0 0 0 0 0 0 6.9194 6.2931 5.3465 H 0 0 0 0 0 0 4.9357 5.0535 6.1893 H 0 0 0 0 0 0 4.7452 2.6099 5.8242 H 0 0 0 0 0 0 8.5498 2.6358 3.7666 H 0 0 0 0 0 0 8.7242 5.0813 4.1395 H 0 0 0 0 0 0 5.7735 0.5349 5.2022 H 0 0 0 0 0 0 7.4669 0.4921 4.7986 H 0 0 0 0 0 0 6.9697 0.9875 2.4303 H 0 0 0 0 0 0 5.3494 -1.3549 3.5245 H 0 0 0 0 0 0 7.0409 -1.3797 3.1025 H 0 0 0 0 0 0 5.6495 -2.3529 1.2994 H 0 0 0 0 0 0 6.5290 -0.9540 0.7222 H 0 0 0 0 0 0 5.2499 1.2753 0.4576 H 0 0 0 0 0 0 3.5482 1.3043 0.8704 H 0 0 0 0 0 0 4.0312 0.9631 3.2559 H 0 0 0 0 0 0 4.9173 2.3364 2.6517 H 0 0 0 0 0 0 4.7778 -0.9580 -1.1042 H 0 0 0 0 0 0 3.1933 -0.3430 -0.7005 H 0 0 0 0 0 0 4.1404 -3.1971 -0.2222 H 0 0 0 0 0 0 2.8591 -2.6397 -1.3010 H 0 0 0 0 0 0 2.5827 -4.8980 -0.6208 H 0 0 0 0 0 0 1.2761 -6.8784 -0.0275 H 0 0 0 0 0 0 -0.3091 -6.8308 1.8692 H 0 0 0 0 0 0 0.7180 -2.7144 2.6241 H 0 0 0 0 0 0 -0.9220 -3.7441 4.0340 H 0 0 0 0 0 0 -2.8381 -6.0154 5.2590 H 0 0 0 0 0 0 4.4483 -0.6194 0.9806 N 0 3 0 0 0 0 3.7315 -0.9462 1.6190 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 51 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03952630 > 63.8122 > 9.88954e-05 > 1 > ZINC03952630-2778 $$$$ ZINC03952637 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.2968 9.8120 -5.1150 C 0 0 0 0 0 0 -1.2905 8.4882 -5.5944 C 0 0 0 0 0 0 -2.4120 7.6602 -5.3943 C 0 0 0 0 0 0 -3.5442 8.1537 -4.7109 C 0 0 0 0 0 0 -3.5485 9.4826 -4.2362 C 0 0 0 0 0 0 -2.4263 10.3093 -4.4374 C 0 0 0 0 0 0 -4.7506 7.2619 -4.4827 C 0 0 0 0 0 0 -4.8682 6.7737 -3.0231 C 0 0 0 0 0 0 -6.1158 5.8966 -2.8189 C 0 0 0 0 0 0 -6.2278 5.4022 -1.3660 C 0 0 0 0 0 0 -3.7806 5.5015 -1.1023 C 0 0 0 0 0 0 -3.6217 6.0002 -2.5479 C 0 0 0 0 0 0 -5.1056 4.0422 0.3955 C 0 0 0 0 0 0 -5.9768 2.7767 0.3712 C 0 0 0 0 0 0 -5.5108 1.9979 -0.7213 O 0 0 0 0 0 0 -6.1329 0.7964 -0.9828 C 0 0 0 0 0 0 -7.2145 0.2697 -0.2141 C 0 0 0 0 0 0 -7.8073 -0.9703 -0.5443 C 0 0 0 0 0 0 -7.2959 -1.6635 -1.6512 C 0 0 0 0 0 0 -6.2450 -1.1654 -2.4059 C 0 0 0 0 0 0 -5.6442 0.0647 -2.0913 C 0 0 0 0 0 0 -5.9049 -2.1216 -3.5256 C 0 0 0 0 0 0 -6.9525 -3.2109 -3.2449 C 0 0 0 0 0 0 -7.0777 -4.2270 -3.9184 O 0 0 0 0 0 0 -7.6964 -2.8908 -2.1802 N 0 0 0 0 0 0 -0.4380 10.4489 -5.2744 H 0 0 0 0 0 0 -0.4257 8.1116 -6.1222 H 0 0 0 0 0 0 -2.3950 6.6485 -5.7730 H 0 0 0 0 0 0 -4.4119 9.8784 -3.7212 H 0 0 0 0 0 0 -2.4324 11.3287 -4.0782 H 0 0 0 0 0 0 -4.7032 6.4131 -5.1668 H 0 0 0 0 0 0 -5.6433 7.8228 -4.7652 H 0 0 0 0 0 0 -4.9730 7.6595 -2.3931 H 0 0 0 0 0 0 -6.0887 5.0446 -3.5007 H 0 0 0 0 0 0 -7.0118 6.4628 -3.0807 H 0 0 0 0 0 0 -7.1066 4.7621 -1.2824 H 0 0 0 0 0 0 -6.3931 6.2495 -0.6972 H 0 0 0 0 0 0 -3.8260 6.3506 -0.4171 H 0 0 0 0 0 0 -2.8946 4.9257 -0.8286 H 0 0 0 0 0 0 -3.4266 5.1599 -3.2164 H 0 0 0 0 0 0 -2.7380 6.6389 -2.6044 H 0 0 0 0 0 0 -5.4754 4.7582 1.1315 H 0 0 0 0 0 0 -4.1105 3.7440 0.7309 H 0 0 0 0 0 0 -7.0299 3.0312 0.2431 H 0 0 0 0 0 0 -5.8734 2.2325 1.3118 H 0 0 0 0 0 0 -7.6157 0.7887 0.6425 H 0 0 0 0 0 0 -8.6249 -1.3710 0.0384 H 0 0 0 0 0 0 -4.8227 0.4354 -2.6870 H 0 0 0 0 0 0 -4.8926 -2.5159 -3.4360 H 0 0 0 0 0 0 -6.0539 -1.6747 -4.5085 H 0 0 0 0 0 0 -8.4427 -3.4601 -1.8111 H 0 0 0 0 0 0 -5.0019 4.6661 -0.9516 N 0 3 0 0 0 0 -4.8941 3.8865 -1.5912 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 52 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03952637 > 57.9393 > 8.33618e-05 > 1 > ZINC03952637-2779 $$$$ ZINC03952813 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.1715 7.0752 -2.7066 C 0 0 0 0 0 0 -2.0321 5.5937 -3.0075 C 0 0 0 0 0 0 -1.4097 4.7396 -2.0731 C 0 0 0 0 0 0 -1.2661 3.3602 -2.3304 C 0 0 0 0 0 0 -1.7566 2.8376 -3.5534 C 0 0 0 0 0 0 -2.3794 3.6862 -4.4869 C 0 0 0 0 0 0 -2.5188 5.0586 -4.2182 C 0 0 0 0 0 0 -3.1265 5.8524 -5.1425 O 0 0 0 0 0 0 -0.6502 2.6059 -1.3553 O 0 0 0 0 0 0 -0.4893 1.2137 -1.5856 C 0 0 0 0 0 0 0.1861 0.6481 -0.3283 C 0 0 0 0 0 0 -1.8649 0.4091 1.1083 C 0 0 0 0 0 0 -1.9297 0.0010 2.5860 C 0 0 0 0 0 0 -0.8201 0.8134 3.2558 C 0 0 2 0 0 0 -1.1981 1.8216 3.4384 H 0 0 0 0 0 0 0.2333 0.9009 2.1529 C 0 0 0 0 0 0 -0.3045 0.2320 4.5864 C 0 0 0 0 0 0 -1.3833 0.1822 5.6535 C 0 0 0 0 0 0 -1.9419 -1.0525 6.0491 C 0 0 0 0 0 0 -2.9408 -1.0900 7.0418 C 0 0 0 0 0 0 -3.3840 0.1043 7.6428 C 0 0 0 0 0 0 -2.8280 1.3375 7.2508 C 0 0 0 0 0 0 -1.8301 1.3766 6.2593 C 0 0 0 0 0 0 -1.3054 2.5650 5.8756 F 0 0 0 0 0 0 -1.6478 7.6666 -3.4584 H 0 0 0 0 0 0 -3.2225 7.3664 -2.7047 H 0 0 0 0 0 0 -1.7527 7.3277 -1.7321 H 0 0 0 0 0 0 -1.0335 5.1495 -1.1474 H 0 0 0 0 0 0 -1.6733 1.7946 -3.8159 H 0 0 0 0 0 0 -2.7523 3.2860 -5.4193 H 0 0 0 0 0 0 -3.1566 6.7663 -4.9056 H 0 0 0 0 0 0 0.1336 1.0325 -2.4636 H 0 0 0 0 0 0 -1.4565 0.7348 -1.7482 H 0 0 0 0 0 0 0.2756 -0.4379 -0.3895 H 0 0 0 0 0 0 1.2026 1.0431 -0.2807 H 0 0 0 0 0 0 -2.6501 1.1290 0.8702 H 0 0 0 0 0 0 -2.0142 -0.4618 0.4674 H 0 0 0 0 0 0 -2.9096 0.1846 3.0310 H 0 0 0 0 0 0 -1.7245 -1.0668 2.6835 H 0 0 0 0 0 0 0.8166 -0.0220 2.1198 H 0 0 0 0 0 0 0.9270 1.7300 2.3040 H 0 0 0 0 0 0 0.1071 -0.7674 4.4384 H 0 0 0 0 0 0 0.5162 0.8429 4.9667 H 0 0 0 0 0 0 -1.6072 -1.9776 5.6023 H 0 0 0 0 0 0 -3.3653 -2.0361 7.3487 H 0 0 0 0 0 0 -4.1474 0.0749 8.4076 H 0 0 0 0 0 0 -3.1641 2.2551 7.7114 H 0 0 0 0 0 0 -0.5414 1.0522 0.9015 N 0 3 1 0 0 0 -0.7239 2.0450 0.7992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03952813 > 14_R_16_13_17_15 > 48_S_11_16_12_49 > 47.3225 > 6.6851e-05 > 1 > 14_R_16_13_17_15 > 48_S_11_16_12_49 > 14_R_16_13_17_15 > 48_S_11_16_12_49 > ZINC03952813-2780 $$$$ ZINC03952911 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.1972 -3.8067 -3.7750 C 0 0 0 0 0 0 -8.8692 -4.8588 -1.6669 C 0 0 0 0 0 0 -7.5008 -2.7711 -1.6405 C 0 0 0 0 0 0 -7.9714 -2.1752 -0.2880 C 0 0 0 0 0 0 -6.9562 -1.3493 0.3673 N 0 0 0 0 0 0 -7.0832 -0.6668 1.5234 C 0 0 0 0 0 0 -6.0289 0.0863 2.0803 C 0 0 0 0 0 0 -6.2350 0.7726 3.2917 C 0 0 0 0 0 0 -7.4805 0.7212 3.9600 C 0 0 0 0 0 0 -7.7519 1.3877 5.1789 C 0 0 0 0 0 0 -9.0241 1.2811 5.7754 C 0 0 0 0 0 0 -10.0325 0.5121 5.1643 C 0 0 0 0 0 0 -9.7710 -0.1558 3.9494 C 0 0 0 0 0 0 -8.5022 -0.0517 3.3510 C 0 0 0 0 0 0 -4.9902 1.4796 3.6623 C 0 0 0 0 0 0 -4.7861 2.1800 4.6495 O 0 0 0 0 0 0 -4.0396 1.1607 2.5841 C 0 0 0 0 0 0 -4.6491 0.3318 1.6373 C 0 0 0 0 0 0 -3.9146 -0.0986 0.5111 C 0 0 0 0 0 0 -2.5727 0.3232 0.3709 C 0 0 0 0 0 0 -1.9605 1.1663 1.3394 C 0 0 0 0 0 0 -2.7081 1.5873 2.4579 C 0 0 0 0 0 0 -0.6623 1.6148 1.2678 O 0 0 0 0 0 0 0.1365 1.2203 0.1613 C 0 0 0 0 0 0 -7.2832 -4.3953 -3.8775 H 0 0 0 0 0 0 -8.9966 -4.3425 -4.2911 H 0 0 0 0 0 0 -8.0518 -2.8639 -4.3056 H 0 0 0 0 0 0 -9.2509 -4.6994 -0.6581 H 0 0 0 0 0 0 -9.6433 -5.4022 -2.2130 H 0 0 0 0 0 0 -7.9958 -5.5108 -1.5999 H 0 0 0 0 0 0 -7.2036 -1.9461 -2.2920 H 0 0 0 0 0 0 -6.6085 -3.3852 -1.4976 H 0 0 0 0 0 0 -8.2467 -2.9694 0.4074 H 0 0 0 0 0 0 -8.8617 -1.5621 -0.4400 H 0 0 0 0 0 0 -6.0381 -1.2861 -0.0527 H 0 0 0 0 0 0 -7.0040 1.9886 5.6803 H 0 0 0 0 0 0 -9.2294 1.7928 6.7091 H 0 0 0 0 0 0 -11.0064 0.4380 5.6327 H 0 0 0 0 0 0 -10.5712 -0.7351 3.5134 H 0 0 0 0 0 0 -4.3271 -0.7357 -0.2521 H 0 0 0 0 0 0 -2.0185 -0.0110 -0.4939 H 0 0 0 0 0 0 -2.2602 2.2291 3.2054 H 0 0 0 0 0 0 0.2597 0.1372 0.1233 H 0 0 0 0 0 0 1.1292 1.6600 0.2607 H 0 0 0 0 0 0 -0.2851 1.5715 -0.7813 H 0 0 0 0 0 0 -8.5414 -3.5784 -2.3474 N 0 3 0 0 0 0 -9.3970 -3.0363 -2.3710 H 0 0 0 0 0 0 -8.2653 -0.6996 2.1829 N 0 3 0 0 0 0 -9.0472 -1.2315 1.8109 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 48 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03952911 > 107.571 > 8.99869e-05 > 1 > ZINC03952911-2781 $$$$ ZINC03953083 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.3975 -4.1161 5.6550 C 0 0 0 0 0 0 -0.3225 -2.7686 5.8084 C 0 0 2 0 0 0 0.2326 -2.1901 6.5497 H 0 0 0 0 0 0 -1.7576 -2.9593 6.3262 C 0 0 0 0 0 0 -2.4732 -1.6066 6.4323 C 0 0 0 0 0 0 -2.4327 -0.8505 5.0937 C 0 0 0 0 0 0 -0.3310 -1.9828 4.4815 C 0 0 0 0 0 0 -0.9341 0.1209 3.3656 C 0 0 0 0 0 0 -1.1800 1.6325 3.5492 C 0 0 0 0 0 0 -1.0625 2.4121 2.2206 C 0 0 1 0 0 0 -1.7874 1.9837 1.5248 H 0 0 0 0 0 0 -1.4402 3.8973 2.3817 C 0 0 0 0 0 0 0.2851 2.2485 1.6258 N 0 0 2 0 0 0 1.3696 3.0761 2.1840 C 0 0 0 0 0 0 0.3752 1.9212 -0.0819 S 0 0 0 0 0 0 1.7899 2.0015 -0.4690 O 0 0 0 0 0 0 -0.6253 2.7867 -0.7211 O 0 0 0 0 0 0 -0.1609 0.1994 -0.1895 C 0 0 0 0 0 0 -1.3835 -0.0436 -0.8504 C 0 0 0 0 0 0 -1.9168 -1.3435 -0.9111 C 0 0 0 0 0 0 -1.2336 -2.4090 -0.2996 C 0 0 0 0 0 0 -0.0103 -2.1823 0.3635 C 0 0 0 0 0 0 0.5495 -0.8754 0.4171 C 0 0 0 0 0 0 1.7895 -0.7013 1.0812 C 0 0 0 0 0 0 2.4471 -1.7912 1.6829 C 0 0 0 0 0 0 1.8784 -3.0757 1.6297 C 0 0 0 0 0 0 0.6524 -3.2703 0.9691 C 0 0 0 0 0 0 1.4287 -3.9830 5.3244 H 0 0 0 0 0 0 0.4308 -4.6555 6.6031 H 0 0 0 0 0 0 -0.1008 -4.7612 4.9298 H 0 0 0 0 0 0 -2.3144 -3.6209 5.6597 H 0 0 0 0 0 0 -1.7467 -3.4499 7.3016 H 0 0 0 0 0 0 -3.5090 -1.7623 6.7402 H 0 0 0 0 0 0 -2.0134 -1.0057 7.2190 H 0 0 0 0 0 0 -2.9190 0.1164 5.2244 H 0 0 0 0 0 0 -3.0132 -1.3925 4.3442 H 0 0 0 0 0 0 -0.8049 -2.5741 3.6947 H 0 0 0 0 0 0 0.7002 -1.8163 4.1643 H 0 0 0 0 0 0 -1.5959 -0.2916 2.6015 H 0 0 0 0 0 0 0.0801 0.0117 2.9883 H 0 0 0 0 0 0 -0.4860 2.0413 4.2844 H 0 0 0 0 0 0 -2.1795 1.8053 3.9486 H 0 0 0 0 0 0 -0.8301 4.4078 3.1271 H 0 0 0 0 0 0 -1.3288 4.4339 1.4377 H 0 0 0 0 0 0 -2.4815 4.0066 2.6866 H 0 0 0 0 0 0 1.3422 4.0747 1.7440 H 0 0 0 0 0 0 1.2978 3.1657 3.2667 H 0 0 0 0 0 0 2.3411 2.6411 1.9464 H 0 0 0 0 0 0 -1.9149 0.7741 -1.3170 H 0 0 0 0 0 0 -2.8472 -1.5227 -1.4325 H 0 0 0 0 0 0 -1.6488 -3.4060 -0.3588 H 0 0 0 0 0 0 2.2706 0.2634 1.1325 H 0 0 0 0 0 0 3.4044 -1.6439 2.1641 H 0 0 0 0 0 0 2.3964 -3.9168 2.0700 H 0 0 0 0 0 0 0.2350 -4.2663 0.9107 H 0 0 0 0 0 0 -1.0330 -0.6756 4.6160 N 0 3 1 0 0 0 -0.5321 -0.1657 5.3304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 56 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 56 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03953083 > 2_R_7_4_1_3 > 10_R_13_9_12_11 > 56_R_7_8_6_57 > 51.4518 > 5.46405e-05 > 1 > 2_R_7_4_1_3 > 10_R_13_9_12_11 > 13_S_15_10_14 > 56_R_7_8_6_57 > 2_R_7_4_1_3 > 10_R_13_9_12_11 > 13_S_15_10_14 > 56_R_7_8_6_57 > ZINC03953083-2782 $$$$ ZINC03954467 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.8579 4.3930 -5.0829 C 0 0 0 0 0 0 -4.5193 4.2380 -6.4389 C 0 0 0 0 0 0 -3.5479 3.2916 -6.8125 C 0 0 0 0 0 0 -2.9064 2.5058 -5.8342 C 0 0 0 0 0 0 -3.2349 2.6536 -4.4704 C 0 0 0 0 0 0 -4.2221 3.6019 -4.1064 C 0 0 0 0 0 0 -2.6041 1.8299 -3.4056 C 0 0 0 0 0 0 -3.1953 1.6657 -2.3288 O 0 0 0 0 0 0 -1.2051 1.3057 -3.6168 C 0 0 0 0 0 0 -0.3397 1.0326 -2.5042 C 0 0 0 0 0 0 0.9674 0.5556 -2.7371 C 0 0 0 0 0 0 1.4295 0.3266 -4.0381 C 0 0 0 0 0 0 0.5967 0.5673 -5.1463 C 0 0 0 0 0 0 -0.7177 1.0605 -4.9357 C 0 0 0 0 0 0 -1.7302 1.3200 -6.3702 S 0 0 0 0 0 0 1.1176 0.2979 -6.5601 C 0 0 0 0 0 0 2.4511 -0.1759 -6.6160 O 0 0 0 0 0 0 -0.7332 1.2136 -1.2186 N 0 0 0 0 0 0 -0.0232 0.8748 0.0020 C 0 0 0 0 0 0 -0.8729 1.1806 1.2482 C 0 0 0 0 0 0 -0.0013 -0.5512 2.8024 C 0 0 0 0 0 0 0.8590 -0.7890 4.0563 C 0 0 0 0 0 0 0.2898 -0.0418 5.2696 C 0 0 0 0 0 0 0.1165 1.4468 4.9404 C 0 0 0 0 0 0 -0.7291 1.6395 3.6690 C 0 0 0 0 0 0 -5.6096 5.1144 -4.7936 H 0 0 0 0 0 0 -5.0081 4.8384 -7.1932 H 0 0 0 0 0 0 -3.2963 3.1662 -7.8562 H 0 0 0 0 0 0 -4.5018 3.7283 -3.0698 H 0 0 0 0 0 0 1.6493 0.3486 -1.9272 H 0 0 0 0 0 0 2.4350 -0.0435 -4.1770 H 0 0 0 0 0 0 0.4736 -0.4378 -7.0443 H 0 0 0 0 0 0 1.0579 1.2171 -7.1448 H 0 0 0 0 0 0 2.6838 -0.3133 -7.5231 H 0 0 0 0 0 0 -1.7296 1.4264 -1.1422 H 0 0 0 0 0 0 0.2405 -0.1826 -0.0452 H 0 0 0 0 0 0 0.9088 1.4425 0.0302 H 0 0 0 0 0 0 -1.1473 2.2370 1.2147 H 0 0 0 0 0 0 -1.8092 0.6190 1.2260 H 0 0 0 0 0 0 -0.9878 -0.9991 2.9397 H 0 0 0 0 0 0 0.4591 -1.0696 1.9609 H 0 0 0 0 0 0 1.8866 -0.4692 3.8739 H 0 0 0 0 0 0 0.9116 -1.8576 4.2740 H 0 0 0 0 0 0 0.9484 -0.1640 6.1317 H 0 0 0 0 0 0 -0.6706 -0.4744 5.5567 H 0 0 0 0 0 0 1.0950 1.9143 4.8163 H 0 0 0 0 0 0 -0.3555 1.9574 5.7822 H 0 0 0 0 0 0 -0.7910 2.7059 3.4437 H 0 0 0 0 0 0 -1.7512 1.2976 3.8454 H 0 0 0 0 0 0 -0.1451 0.9040 2.5133 N 0 3 0 0 0 0 0.7867 1.2750 2.3879 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03954467 > 81.9831 > 7.75679e-05 > 1 > ZINC03954467-2783 $$$$ ZINC03954924 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 10.2558 -1.2970 8.6355 C 0 0 0 0 0 0 8.8037 -1.6076 8.2628 C 0 0 0 0 0 0 8.4554 -0.8787 7.0995 O 0 0 0 0 0 0 7.2162 -0.9998 6.5900 C 0 0 0 0 0 0 6.3357 -1.7162 7.0700 O 0 0 0 0 0 0 7.0120 -0.1816 5.3862 C 0 0 0 0 0 0 5.8921 -0.0322 4.5851 C 0 0 0 0 0 0 6.2662 0.8945 3.5455 C 0 0 0 0 0 0 7.6153 1.2434 3.8034 C 0 0 0 0 0 0 8.0568 0.5832 4.9240 O 0 0 0 0 0 0 8.3510 2.1329 3.0081 C 0 0 0 0 0 0 7.7228 2.7137 1.8932 C 0 0 0 0 0 0 6.3808 2.3946 1.5989 C 0 0 0 0 0 0 5.6443 1.4904 2.4134 C 0 0 0 0 0 0 4.3308 1.1461 2.1680 O 0 0 0 0 0 0 3.6692 1.7101 1.0514 C 0 0 0 0 0 0 2.2470 1.1371 1.0539 C 0 0 0 0 0 0 1.3891 1.6499 -0.1112 C 0 0 0 0 0 0 -0.8548 1.5214 -1.1713 C 0 0 0 0 0 0 -2.2305 0.8931 -1.0597 C 0 0 0 0 0 0 -2.5280 -0.3390 -1.6801 C 0 0 0 0 0 0 -3.8194 -0.8710 -1.5414 C 0 0 0 0 0 0 -4.7756 -0.1520 -0.8034 C 0 0 0 0 0 0 -4.4981 1.0302 -0.2202 N 0 0 0 0 0 0 -3.2688 1.5473 -0.3631 C 0 0 0 0 0 0 4.5632 -0.7082 4.7766 C 0 0 0 0 0 0 10.5527 -1.8453 9.5296 H 0 0 0 0 0 0 10.9358 -1.5767 7.8306 H 0 0 0 0 0 0 10.3906 -0.2337 8.8353 H 0 0 0 0 0 0 8.1382 -1.3361 9.0837 H 0 0 0 0 0 0 8.6822 -2.6766 8.0810 H 0 0 0 0 0 0 9.3776 2.3581 3.2586 H 0 0 0 0 0 0 8.2705 3.4033 1.2649 H 0 0 0 0 0 0 5.9426 2.8659 0.7331 H 0 0 0 0 0 0 4.1855 1.4429 0.1276 H 0 0 0 0 0 0 3.6409 2.7981 1.1341 H 0 0 0 0 0 0 1.7772 1.3873 2.0068 H 0 0 0 0 0 0 2.3150 0.0482 1.0207 H 0 0 0 0 0 0 1.8654 1.3935 -1.0596 H 0 0 0 0 0 0 1.3259 2.7393 -0.0704 H 0 0 0 0 0 0 -0.9522 2.6091 -1.1550 H 0 0 0 0 0 0 -0.4149 1.2586 -2.1355 H 0 0 0 0 0 0 -1.7830 -0.8751 -2.2506 H 0 0 0 0 0 0 -4.0888 -1.8135 -1.9987 H 0 0 0 0 0 0 -5.7785 -0.5328 -0.6773 H 0 0 0 0 0 0 -3.0971 2.5003 0.1157 H 0 0 0 0 0 0 4.6651 -1.7930 4.7333 H 0 0 0 0 0 0 4.1332 -0.4601 5.7476 H 0 0 0 0 0 0 3.8383 -0.4195 4.0181 H 0 0 0 0 0 0 0.0261 1.0735 -0.0698 N 0 3 0 0 0 0 -0.4033 1.3241 0.8109 H 0 0 0 0 0 0 0.0991 0.0657 -0.1040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03954924 > 18.1367 > 0.000135406 > 1 > ZINC03954924-2784 $$$$ ZINC03955729 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.1941 -3.3495 1.8773 C 0 0 0 0 0 0 -1.2268 -2.2197 1.9080 S 0 0 0 0 0 0 -1.9309 -2.3452 3.1878 O 0 0 0 0 0 0 -1.9495 -2.3607 0.6373 O 0 0 0 0 0 0 -0.5161 -0.6480 1.8830 N 0 0 2 0 0 0 0.3280 -0.2695 3.0337 C 0 0 0 0 0 0 1.1160 1.0198 2.7403 C 0 0 0 0 0 0 0.1985 2.1565 2.2638 C 0 0 0 0 0 0 -0.6475 1.7032 1.0560 C 0 0 2 0 0 0 -1.4245 0.4260 1.4536 C 0 0 0 0 0 0 0.1888 1.4821 -0.2171 C 0 0 0 0 0 0 -0.7702 1.7313 -1.3880 C 0 0 0 0 0 0 -1.6229 2.7905 0.5794 C 0 0 0 0 0 0 -2.4701 3.5635 -1.6594 C 0 0 0 0 0 0 -2.8061 3.1072 -3.0789 C 0 0 0 0 0 0 -3.5467 1.9247 -3.3243 C 0 0 0 0 0 0 -3.8193 1.5170 -4.6441 C 0 0 0 0 0 0 -3.3569 2.2835 -5.7292 C 0 0 0 0 0 0 -2.6228 3.4604 -5.4954 C 0 0 0 0 0 0 -2.3481 3.8703 -4.1768 C 0 0 0 0 0 0 -3.6216 4.2852 -0.9623 C 0 0 0 0 0 0 -4.8877 3.6735 -0.8033 C 0 0 0 0 0 0 -5.9230 4.3456 -0.1259 C 0 0 0 0 0 0 -5.7044 5.6324 0.3987 C 0 0 0 0 0 0 -4.4507 6.2506 0.2423 C 0 0 0 0 0 0 -3.4139 5.5809 -0.4350 C 0 0 0 0 0 0 0.7305 -3.2964 2.8210 H 0 0 0 0 0 0 -0.1877 -4.3613 1.7486 H 0 0 0 0 0 0 0.8423 -3.0968 1.0423 H 0 0 0 0 0 0 -0.3049 -0.1465 3.9151 H 0 0 0 0 0 0 1.0237 -1.0749 3.2673 H 0 0 0 0 0 0 1.6572 1.3296 3.6358 H 0 0 0 0 0 0 1.8779 0.8147 1.9870 H 0 0 0 0 0 0 0.7964 3.0361 2.0213 H 0 0 0 0 0 0 -0.4570 2.4499 3.0858 H 0 0 0 0 0 0 -2.1241 0.6265 2.2684 H 0 0 0 0 0 0 -2.0329 0.0710 0.6221 H 0 0 0 0 0 0 0.6490 0.4932 -0.2647 H 0 0 0 0 0 0 1.0031 2.2075 -0.2606 H 0 0 0 0 0 0 -0.2682 2.2946 -2.1772 H 0 0 0 0 0 0 -1.1048 0.7885 -1.8250 H 0 0 0 0 0 0 -1.1342 3.7664 0.6146 H 0 0 0 0 0 0 -2.5196 2.8536 1.1993 H 0 0 0 0 0 0 -1.6542 4.2837 -1.7508 H 0 0 0 0 0 0 -3.9212 1.3107 -2.5192 H 0 0 0 0 0 0 -4.3894 0.6168 -4.8311 H 0 0 0 0 0 0 -3.5715 1.9725 -6.7427 H 0 0 0 0 0 0 -2.2764 4.0514 -6.3326 H 0 0 0 0 0 0 -1.7897 4.7837 -4.0250 H 0 0 0 0 0 0 -5.0972 2.6922 -1.2005 H 0 0 0 0 0 0 -6.8928 3.8798 -0.0134 H 0 0 0 0 0 0 -6.5031 6.1501 0.9127 H 0 0 0 0 0 0 -4.2909 7.2446 0.6380 H 0 0 0 0 0 0 -2.4632 6.0834 -0.5469 H 0 0 0 0 0 0 -1.9426 2.4501 -0.8283 N 0 3 1 0 0 0 -2.6905 1.7735 -0.7887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 44 1 0 0 0 14 55 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03955729 > 9_S_10_13_11_8 > 55_S_14_13_12_56 > 3.66339 > 5.45873e-05 > 1 > 5_R_2_10_6 > 9_S_10_13_11_8 > 55_S_14_13_12_56 > 5_R_2_10_6 > 9_S_10_13_11_8 > 55_S_14_13_12_56 > ZINC03955729-2785 $$$$ ZINC03955808 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.7218 7.2762 -0.1204 C 0 0 0 0 0 0 2.0990 6.9183 -0.1807 O 0 0 0 0 0 0 3.0308 7.9374 -0.2017 C 0 0 0 0 0 0 2.6993 9.3054 -0.3632 C 0 0 0 0 0 0 3.7109 10.2833 -0.4066 C 0 0 0 0 0 0 5.0619 9.9103 -0.2921 C 0 0 0 0 0 0 5.4040 8.5557 -0.1311 C 0 0 0 0 0 0 4.3935 7.5718 -0.0831 C 0 0 0 0 0 0 4.7661 6.1110 0.0944 C 0 0 0 0 0 0 4.9355 5.4904 -2.3073 C 0 0 0 0 0 0 4.1838 4.7983 -3.4547 C 0 0 0 0 0 0 3.8977 3.3230 -3.1281 C 0 0 0 0 0 0 3.1780 3.1464 -1.7681 C 0 0 0 0 0 0 4.0122 3.8769 -0.6805 C 0 0 0 0 0 0 3.0805 1.6387 -1.4562 C 0 0 0 0 0 0 2.2322 1.3195 -0.2110 C 0 0 0 0 0 0 0.8872 1.9231 -0.2692 N 0 0 0 0 0 0 0.8660 3.3578 -0.6102 C 0 0 0 0 0 0 1.7277 3.6822 -1.8466 C 0 0 0 0 0 0 -0.2193 1.1750 -0.0060 C 0 0 0 0 0 0 -0.1844 -0.0543 0.0185 O 0 0 0 0 0 0 -1.5118 1.8461 0.2826 C 0 0 0 0 0 0 -2.7897 1.4313 0.0210 C 0 0 0 0 0 0 -3.6625 2.4190 0.5567 C 0 0 0 0 0 0 -2.8569 3.3600 1.1306 C 0 0 0 0 0 0 -1.5455 3.0233 0.9813 O 0 0 0 0 0 0 0.4008 7.7830 -1.0316 H 0 0 0 0 0 0 0.1162 6.3758 -0.0165 H 0 0 0 0 0 0 0.5100 7.9138 0.7395 H 0 0 0 0 0 0 1.6764 9.6385 -0.4610 H 0 0 0 0 0 0 3.4490 11.3256 -0.5275 H 0 0 0 0 0 0 5.8337 10.6679 -0.3224 H 0 0 0 0 0 0 6.4474 8.2887 -0.0353 H 0 0 0 0 0 0 4.3413 5.7892 1.0470 H 0 0 0 0 0 0 5.8468 5.9794 0.1703 H 0 0 0 0 0 0 5.9464 5.0869 -2.2234 H 0 0 0 0 0 0 5.0408 6.5522 -2.5380 H 0 0 0 0 0 0 4.7708 4.8634 -4.3728 H 0 0 0 0 0 0 3.2520 5.3251 -3.6653 H 0 0 0 0 0 0 4.8428 2.7762 -3.1177 H 0 0 0 0 0 0 3.3117 2.8761 -3.9340 H 0 0 0 0 0 0 3.5169 3.8034 0.2879 H 0 0 0 0 0 0 4.9850 3.3958 -0.5610 H 0 0 0 0 0 0 4.0744 1.2041 -1.3370 H 0 0 0 0 0 0 2.6362 1.1180 -2.3072 H 0 0 0 0 0 0 2.7234 1.6723 0.6954 H 0 0 0 0 0 0 2.1969 0.2335 -0.1007 H 0 0 0 0 0 0 -0.1390 3.7065 -0.8479 H 0 0 0 0 0 0 1.1843 3.9298 0.2614 H 0 0 0 0 0 0 1.7010 4.7572 -2.0226 H 0 0 0 0 0 0 1.2362 3.2398 -2.7159 H 0 0 0 0 0 0 -3.0555 0.5163 -0.4898 H 0 0 0 0 0 0 -4.7435 2.4291 0.5397 H 0 0 0 0 0 0 -3.0463 4.2774 1.6703 H 0 0 0 0 0 0 4.2147 5.3073 -1.0212 N 0 3 1 0 0 0 3.2852 5.6955 -1.1404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03955808 > 55_S_9_14_10_56 > 69.0642 > 7.41409e-05 > 1 > 55_S_9_14_10_56 > 55_S_9_14_10_56 > ZINC03955808-2786 $$$$ ZINC03955823 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.1782 4.1152 4.5149 C 0 0 0 0 0 0 1.5079 4.4725 3.9432 S 0 0 0 0 0 0 2.4468 3.8364 4.8737 O 0 0 0 0 0 0 1.5891 5.9029 3.6305 O 0 0 0 0 0 0 1.5923 3.6063 2.4484 N 0 0 0 0 0 0 0.8995 4.1670 1.2742 C 0 0 0 0 0 0 1.4194 3.5667 -0.0464 C 0 0 0 0 0 0 1.4528 2.0222 -0.0619 C 0 0 0 0 0 0 2.0945 1.5532 -1.3899 C 0 0 0 0 0 0 2.0122 0.0299 -1.5762 C 0 0 0 0 0 0 0.5740 -0.4858 -1.4018 C 0 0 0 0 0 0 0.0170 1.4413 0.0141 C 0 0 0 0 0 0 -1.3045 -0.6710 0.2508 C 0 0 0 0 0 0 -1.2936 -2.1955 0.1343 C 0 0 0 0 0 0 -0.3054 -2.9829 0.7746 C 0 0 0 0 0 0 -0.3077 -4.3835 0.6303 C 0 0 0 0 0 0 -1.2937 -5.0107 -0.1525 C 0 0 0 0 0 0 -2.2800 -4.2376 -0.7911 C 0 0 0 0 0 0 -2.2801 -2.8369 -0.6491 C 0 0 0 0 0 0 -1.8298 -0.1954 1.6067 C 0 0 0 0 0 0 -1.1285 -0.4654 2.8066 C 0 0 0 0 0 0 -1.5992 0.0350 4.0357 C 0 0 0 0 0 0 -2.7738 0.8075 4.0794 C 0 0 0 0 0 0 -3.4818 1.0756 2.8938 C 0 0 0 0 0 0 -3.0130 0.5768 1.6634 C 0 0 0 0 0 0 2.3201 1.6029 1.1508 C 0 0 0 0 0 0 1.8088 2.1515 2.4962 C 0 0 0 0 0 0 -0.3013 3.0447 4.6501 H 0 0 0 0 0 0 -0.3086 4.6173 5.4728 H 0 0 0 0 0 0 -0.8950 4.5150 3.8034 H 0 0 0 0 0 0 1.0522 5.2480 1.2532 H 0 0 0 0 0 0 -0.1743 4.0213 1.3880 H 0 0 0 0 0 0 2.4270 3.9525 -0.2163 H 0 0 0 0 0 0 0.8200 3.9500 -0.8738 H 0 0 0 0 0 0 3.1363 1.8758 -1.4481 H 0 0 0 0 0 0 1.5930 2.0356 -2.2314 H 0 0 0 0 0 0 2.6804 -0.4718 -0.8746 H 0 0 0 0 0 0 2.3803 -0.2358 -2.5691 H 0 0 0 0 0 0 0.5942 -1.5725 -1.4928 H 0 0 0 0 0 0 -0.0578 -0.1228 -2.2149 H 0 0 0 0 0 0 -0.5984 1.8566 -0.7865 H 0 0 0 0 0 0 -0.4488 1.7758 0.9387 H 0 0 0 0 0 0 -2.0046 -0.3085 -0.5049 H 0 0 0 0 0 0 0.4691 -2.5407 1.3815 H 0 0 0 0 0 0 0.4437 -4.9853 1.1238 H 0 0 0 0 0 0 -1.2983 -6.0873 -0.2581 H 0 0 0 0 0 0 -3.0413 -4.7247 -1.3856 H 0 0 0 0 0 0 -3.0557 -2.2686 -1.1437 H 0 0 0 0 0 0 -0.2263 -1.0564 2.8162 H 0 0 0 0 0 0 -1.0672 -0.1817 4.9526 H 0 0 0 0 0 0 -3.1415 1.1818 5.0255 H 0 0 0 0 0 0 -4.3925 1.6584 2.9336 H 0 0 0 0 0 0 -3.5802 0.7949 0.7690 H 0 0 0 0 0 0 2.4197 0.5208 1.2258 H 0 0 0 0 0 0 3.3377 1.9730 1.0063 H 0 0 0 0 0 0 2.5471 1.9272 3.2686 H 0 0 0 0 0 0 0.8874 1.6659 2.8147 H 0 0 0 0 0 0 0.0094 -0.0483 -0.0925 N 0 3 1 0 0 0 0.6392 -0.3857 0.6182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 58 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 58 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 43 1 0 0 0 13 58 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03955823 > 58_S_13_12_11_59 > 4.64241 > 8.01695e-05 > 1 > 58_S_13_12_11_59 > 58_S_13_12_11_59 > ZINC03955823-2787 $$$$ ZINC03955840 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.1560 0.9685 9.1397 C 0 0 0 0 0 0 3.9283 1.8677 8.3577 O 0 0 0 0 0 0 3.3672 2.3823 7.2105 C 0 0 0 0 0 0 4.1084 3.3645 6.5250 C 0 0 0 0 0 0 3.6145 3.9476 5.3421 C 0 0 0 0 0 0 2.3744 3.5379 4.8109 C 0 0 0 0 0 0 1.6145 2.5697 5.5055 C 0 0 0 0 0 0 2.1080 1.9907 6.6919 C 0 0 0 0 0 0 1.8513 4.1815 3.5573 C 0 0 0 0 0 0 1.7642 5.4064 3.5125 O 0 0 0 0 0 0 1.4876 3.3833 2.5175 N 0 0 0 0 0 0 0.7923 3.9312 1.3433 C 0 0 0 0 0 0 1.6684 3.8125 0.0822 C 0 0 0 0 0 0 2.1459 2.3695 -0.2094 C 0 0 0 0 0 0 3.2094 2.4347 -1.3325 C 0 0 0 0 0 0 3.6219 1.0425 -1.8324 C 0 0 0 0 0 0 2.3966 0.2226 -2.2606 C 0 0 0 0 0 0 0.9583 1.5022 -0.7126 C 0 0 0 0 0 0 0.2598 -0.7534 -1.4560 C 0 0 0 0 0 0 0.7134 -2.1933 -1.3483 C 0 0 0 0 0 0 0.9560 -2.9640 -2.4999 C 0 0 0 0 0 0 1.4064 -4.2878 -2.3403 C 0 0 0 0 0 0 1.6321 -4.8347 -1.1333 N 0 0 0 0 0 0 1.3944 -4.1041 -0.0310 C 0 0 0 0 0 0 0.9456 -2.7705 -0.0857 C 0 0 0 0 0 0 2.7678 1.8010 1.0955 C 0 0 0 0 0 0 1.8819 1.9747 2.3476 C 0 0 0 0 0 0 2.2202 1.4249 9.4656 H 0 0 0 0 0 0 2.9403 0.0494 8.5935 H 0 0 0 0 0 0 3.7175 0.6959 10.0333 H 0 0 0 0 0 0 5.0624 3.6816 6.9215 H 0 0 0 0 0 0 4.1906 4.7147 4.8434 H 0 0 0 0 0 0 0.6436 2.2739 5.1361 H 0 0 0 0 0 0 1.4993 1.2536 7.1930 H 0 0 0 0 0 0 0.5078 4.9770 1.4804 H 0 0 0 0 0 0 -0.1517 3.4019 1.2173 H 0 0 0 0 0 0 2.5352 4.4630 0.2189 H 0 0 0 0 0 0 1.1314 4.2245 -0.7740 H 0 0 0 0 0 0 4.0936 2.9792 -0.9940 H 0 0 0 0 0 0 2.8207 3.0093 -2.1760 H 0 0 0 0 0 0 4.1822 0.5136 -1.0598 H 0 0 0 0 0 0 4.3094 1.1454 -2.6742 H 0 0 0 0 0 0 2.7278 -0.7769 -2.5470 H 0 0 0 0 0 0 1.9419 0.6670 -3.1483 H 0 0 0 0 0 0 0.4549 2.0033 -1.5423 H 0 0 0 0 0 0 0.2107 1.3993 0.0744 H 0 0 0 0 0 0 -0.5482 -0.6096 -0.7363 H 0 0 0 0 0 0 -0.1610 -0.5471 -2.4421 H 0 0 0 0 0 0 0.7929 -2.5824 -3.4983 H 0 0 0 0 0 0 1.5993 -4.9134 -3.1995 H 0 0 0 0 0 0 1.5756 -4.5873 0.9179 H 0 0 0 0 0 0 0.7666 -2.2430 0.8404 H 0 0 0 0 0 0 3.0383 0.7506 0.9916 H 0 0 0 0 0 0 3.7101 2.3181 1.2904 H 0 0 0 0 0 0 2.4406 1.5834 3.1976 H 0 0 0 0 0 0 0.9810 1.3648 2.2862 H 0 0 0 0 0 0 1.3960 0.1531 -1.1617 N 0 3 1 0 0 0 1.8670 -0.2757 -0.3770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 57 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 57 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03955840 > 57_S_19_18_17_58 > 38.3998 > 5.22162e-05 > 1 > 57_S_19_18_17_58 > 57_S_19_18_17_58 > ZINC03955840-2788 $$$$ ZINC03955875 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 7.1308 3.2890 -1.5997 C 0 0 0 0 0 0 5.8170 2.7470 -1.6936 O 0 0 0 0 0 0 5.6924 1.3779 -1.8200 C 0 0 0 0 0 0 6.7846 0.5018 -2.0375 C 0 0 0 0 0 0 6.5696 -0.8811 -2.1886 C 0 0 0 0 0 0 5.2665 -1.4059 -2.1272 C 0 0 0 0 0 0 4.1742 -0.5466 -1.9113 C 0 0 0 0 0 0 4.3849 0.8401 -1.7549 C 0 0 0 0 0 0 3.2040 1.7645 -1.5194 C 0 0 0 0 0 0 2.8873 2.3061 -3.9389 C 0 0 0 0 0 0 2.3550 3.5209 -4.6877 C 0 0 0 0 0 0 1.5066 4.2768 -3.6443 C 0 0 2 0 0 0 2.2044 3.9201 -2.3064 C 0 0 0 0 0 0 0.0341 3.7897 -3.6419 C 0 0 0 0 0 0 -0.7472 4.2478 -4.8880 C 0 0 0 0 0 0 -0.5995 5.7586 -5.1511 C 0 0 0 0 0 0 0.8223 6.1430 -5.1524 N 0 0 0 0 0 0 1.5013 5.8054 -3.8908 C 0 0 0 0 0 0 1.5260 6.5641 -6.2354 C 0 0 0 0 0 0 2.7552 6.4944 -6.2769 O 0 0 0 0 0 0 0.7852 7.1197 -7.4199 C 0 0 0 0 0 0 -0.1924 8.1272 -7.2752 C 0 0 0 0 0 0 -0.8180 8.6282 -8.4286 C 0 0 0 0 0 0 -0.5251 8.1947 -9.6675 N 0 0 0 0 0 0 0.4290 7.2571 -9.8101 C 0 0 0 0 0 0 1.1113 6.6916 -8.7214 C 0 0 0 0 0 0 7.0691 4.3628 -1.4227 H 0 0 0 0 0 0 7.6869 2.8519 -0.7686 H 0 0 0 0 0 0 7.6912 3.1415 -2.5241 H 0 0 0 0 0 0 7.8019 0.8601 -2.0980 H 0 0 0 0 0 0 7.4093 -1.5429 -2.3518 H 0 0 0 0 0 0 5.1092 -2.4702 -2.2406 H 0 0 0 0 0 0 3.1805 -0.9693 -1.8580 H 0 0 0 0 0 0 2.2693 1.2027 -1.4772 H 0 0 0 0 0 0 3.3369 2.2367 -0.5442 H 0 0 0 0 0 0 3.7883 1.8953 -4.3983 H 0 0 0 0 0 0 2.1315 1.5186 -3.9220 H 0 0 0 0 0 0 1.8123 3.2471 -5.5928 H 0 0 0 0 0 0 3.1996 4.1358 -5.0056 H 0 0 0 0 0 0 1.4765 3.6574 -1.5361 H 0 0 0 0 0 0 2.7817 4.7594 -1.9141 H 0 0 0 0 0 0 -0.0257 2.7043 -3.5513 H 0 0 0 0 0 0 -0.4781 4.1900 -2.7648 H 0 0 0 0 0 0 -1.8037 3.9992 -4.7732 H 0 0 0 0 0 0 -0.4123 3.6959 -5.7669 H 0 0 0 0 0 0 -1.1156 6.3284 -4.3769 H 0 0 0 0 0 0 -1.1152 5.9905 -6.0826 H 0 0 0 0 0 0 0.9733 6.3125 -3.0812 H 0 0 0 0 0 0 2.5163 6.2077 -3.8559 H 0 0 0 0 0 0 -0.4562 8.5229 -6.3055 H 0 0 0 0 0 0 -1.5734 9.3965 -8.3538 H 0 0 0 0 0 0 0.6541 6.9483 -10.8203 H 0 0 0 0 0 0 1.8818 5.9523 -8.8869 H 0 0 0 0 0 0 3.1407 2.8026 -2.5729 N 0 3 1 0 0 0 4.0744 3.2004 -2.5854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03955875 > 12_R_13_18_11_14 > 54_S_9_13_10_55 > 35.6078 > 9.6389e-05 > 1 > 12_R_13_18_11_14 > 54_S_9_13_10_55 > 12_R_13_18_11_14 > 54_S_9_13_10_55 > ZINC03955875-2789 $$$$ ZINC03955886 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -5.2168 6.3028 -0.3168 C 0 0 0 0 0 0 -4.2531 6.2290 -1.4035 N 0 0 0 0 0 0 -4.5439 6.5434 -2.7212 C 0 0 0 0 0 0 -3.4091 6.3881 -3.4637 C 0 0 0 0 0 0 -2.3773 5.9669 -2.5820 C 0 0 0 0 0 0 -2.9133 5.8447 -1.3263 C 0 0 0 0 0 0 -2.2672 5.4721 -0.0357 C 0 0 0 0 0 0 -2.5321 6.1166 0.9795 O 0 0 0 0 0 0 -1.4003 4.4247 -0.0074 N 0 0 0 0 0 0 -0.5241 4.1907 1.1518 C 0 0 0 0 0 0 -0.7826 2.8111 1.7848 C 0 0 0 0 0 0 -0.6577 1.6405 0.7759 C 0 0 0 0 0 0 0.8038 1.4049 0.3138 C 0 0 0 0 0 0 1.7154 0.8513 1.4257 C 0 0 0 0 0 0 -0.2248 -0.2150 2.5136 C 0 0 0 0 0 0 -1.1568 0.3204 1.4099 C 0 0 0 0 0 0 2.0523 -1.0314 3.0135 C 0 0 0 0 0 0 3.2584 -1.6392 2.3294 C 0 0 0 0 0 0 3.1328 -2.8374 1.6017 C 0 0 0 0 0 0 4.2736 -3.3533 0.9575 C 0 0 0 0 0 0 5.4663 -2.7351 0.9902 N 0 0 0 0 0 0 5.5908 -1.5939 1.6893 C 0 0 0 0 0 0 4.5108 -0.9995 2.3682 C 0 0 0 0 0 0 -1.5550 1.9781 -0.4377 C 0 0 0 0 0 0 -1.2996 3.3760 -1.0371 C 0 0 0 0 0 0 -4.9638 7.1338 0.3428 H 0 0 0 0 0 0 -6.2212 6.4627 -0.7096 H 0 0 0 0 0 0 -5.2106 5.3753 0.2556 H 0 0 0 0 0 0 -5.5342 6.8651 -3.0141 H 0 0 0 0 0 0 -3.3268 6.5763 -4.5252 H 0 0 0 0 0 0 -1.3460 5.7769 -2.8412 H 0 0 0 0 0 0 -0.6367 4.9578 1.9206 H 0 0 0 0 0 0 0.5101 4.2809 0.8212 H 0 0 0 0 0 0 -1.7925 2.8252 2.2004 H 0 0 0 0 0 0 -0.1207 2.6875 2.6406 H 0 0 0 0 0 0 0.8103 0.7057 -0.5246 H 0 0 0 0 0 0 1.2408 2.3219 -0.0826 H 0 0 0 0 0 0 1.8590 1.5981 2.2081 H 0 0 0 0 0 0 2.7019 0.6653 0.9983 H 0 0 0 0 0 0 -0.2222 0.4604 3.3710 H 0 0 0 0 0 0 -0.6182 -1.1672 2.8744 H 0 0 0 0 0 0 -2.1606 0.4572 1.8179 H 0 0 0 0 0 0 -1.2631 -0.4407 0.6342 H 0 0 0 0 0 0 2.3581 -0.3086 3.7724 H 0 0 0 0 0 0 1.5311 -1.8336 3.5395 H 0 0 0 0 0 0 2.2058 -3.3902 1.5413 H 0 0 0 0 0 0 4.2217 -4.2749 0.3965 H 0 0 0 0 0 0 6.5693 -1.1362 1.6995 H 0 0 0 0 0 0 4.6759 -0.0805 2.9136 H 0 0 0 0 0 0 -1.4470 1.2261 -1.2211 H 0 0 0 0 0 0 -2.6036 1.9337 -0.1360 H 0 0 0 0 0 0 -2.0161 3.5064 -1.8470 H 0 0 0 0 0 0 -0.3144 3.4310 -1.5004 H 0 0 0 0 0 0 1.1603 -0.4007 2.0094 N 0 3 0 0 0 0 1.1150 -1.0706 1.2532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 54 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03955886 > 35.6685 > 9.3284e-05 > 1 > ZINC03955886-2790 $$$$ ZINC03955901 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.9545 4.9036 5.5251 C 0 0 0 0 0 0 2.4582 4.0997 4.4673 O 0 0 0 0 0 0 1.8593 4.6918 3.4218 C 0 0 0 0 0 0 1.7077 5.9087 3.3326 O 0 0 0 0 0 0 1.4324 3.7451 2.4736 N 0 0 0 0 0 0 0.6975 4.1859 1.2799 C 0 0 0 0 0 0 1.2586 3.5479 -0.0047 C 0 0 0 0 0 0 1.3551 2.0072 0.0547 C 0 0 0 0 0 0 2.1006 1.5198 -1.2096 C 0 0 0 0 0 0 2.0935 -0.0096 -1.3374 C 0 0 0 0 0 0 0.6675 -0.5760 -1.2513 C 0 0 0 0 0 0 -0.0638 1.3788 0.0525 C 0 0 0 0 0 0 -1.3528 -0.7444 0.2346 C 0 0 0 0 0 0 -1.3594 -2.2552 -0.0018 C 0 0 0 0 0 0 -0.6728 -3.1423 0.8613 C 0 0 0 0 0 0 -0.6697 -4.5266 0.6039 C 0 0 0 0 0 0 -1.3500 -5.0380 -0.5160 C 0 0 0 0 0 0 -2.0378 -4.1652 -1.3782 C 0 0 0 0 0 0 -2.0431 -2.7807 -1.1229 C 0 0 0 0 0 0 -1.9247 -0.3662 1.6015 C 0 0 0 0 0 0 -1.1457 -0.4582 2.7811 C 0 0 0 0 0 0 -1.6841 -0.0671 4.0218 C 0 0 0 0 0 0 -3.0026 0.4170 4.0972 C 0 0 0 0 0 0 -3.7852 0.5081 2.9318 C 0 0 0 0 0 0 -3.2490 0.1190 1.6895 C 0 0 0 0 0 0 2.1496 1.6438 1.3357 C 0 0 0 0 0 0 1.5936 2.2869 2.6221 C 0 0 0 0 0 0 2.1501 5.4763 5.9887 H 0 0 0 0 0 0 3.4096 4.2746 6.2899 H 0 0 0 0 0 0 3.7112 5.6003 5.1617 H 0 0 0 0 0 0 0.7325 5.2713 1.1628 H 0 0 0 0 0 0 -0.3575 3.9474 1.4136 H 0 0 0 0 0 0 2.2522 3.9665 -0.1786 H 0 0 0 0 0 0 0.6570 3.8661 -0.8578 H 0 0 0 0 0 0 3.1298 1.8847 -1.2138 H 0 0 0 0 0 0 1.6358 1.9485 -2.0999 H 0 0 0 0 0 0 2.7239 -0.4546 -0.5662 H 0 0 0 0 0 0 2.5471 -0.2981 -2.2876 H 0 0 0 0 0 0 0.7461 -1.6633 -1.2865 H 0 0 0 0 0 0 0.0890 -0.2778 -2.1278 H 0 0 0 0 0 0 -0.6352 1.7530 -0.7993 H 0 0 0 0 0 0 -0.6071 1.7138 0.9348 H 0 0 0 0 0 0 -2.0238 -0.3141 -0.5119 H 0 0 0 0 0 0 -0.1462 -2.7895 1.7340 H 0 0 0 0 0 0 -0.1516 -5.2037 1.2696 H 0 0 0 0 0 0 -1.3521 -6.1024 -0.7089 H 0 0 0 0 0 0 -2.5676 -4.5639 -2.2330 H 0 0 0 0 0 0 -2.5860 -2.1348 -1.7991 H 0 0 0 0 0 0 -0.1300 -0.8227 2.7632 H 0 0 0 0 0 0 -1.0906 -0.1409 4.9231 H 0 0 0 0 0 0 -3.4180 0.7123 5.0513 H 0 0 0 0 0 0 -4.8014 0.8732 2.9955 H 0 0 0 0 0 0 -3.8739 0.1932 0.8101 H 0 0 0 0 0 0 2.2185 0.5660 1.4788 H 0 0 0 0 0 0 3.1813 1.9825 1.2185 H 0 0 0 0 0 0 2.2588 2.0075 3.4397 H 0 0 0 0 0 0 0.6235 1.8681 2.8874 H 0 0 0 0 0 0 -0.0220 -0.1119 -0.0124 N 0 3 1 0 0 0 0.5514 -0.4114 0.7603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 58 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 58 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 43 1 0 0 0 13 58 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03955901 > 58_S_13_12_11_59 > 51.645 > 8.52768e-05 > 1 > 58_S_13_12_11_59 > 58_S_13_12_11_59 > ZINC03955901-2791 $$$$ ZINC03955923 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.2332 -0.8854 3.8524 C 0 0 0 0 0 0 -3.4857 0.0187 3.0567 O 0 0 0 0 0 0 -3.8160 0.1908 1.7709 C 0 0 0 0 0 0 -4.7266 -0.4179 1.2061 O 0 0 0 0 0 0 -2.9825 1.1311 1.1495 N 0 0 0 0 0 0 -1.7918 1.7480 1.7581 C 0 0 0 0 0 0 -0.5334 1.3936 0.9407 C 0 0 0 0 0 0 -0.7129 1.6792 -0.5633 C 0 0 0 0 0 0 -1.9940 1.0213 -1.1249 C 0 0 2 0 0 0 -3.1889 1.4903 -0.2561 C 0 0 0 0 0 0 -1.8802 -0.5109 -1.1866 C 0 0 0 0 0 0 -2.9195 -0.9045 -2.2305 C 0 0 0 0 0 0 -2.2506 1.3727 -2.6032 C 0 0 0 0 0 0 -4.2266 0.4687 -3.8710 C 0 0 0 0 0 0 -4.1347 1.5832 -4.9138 C 0 0 0 0 0 0 -3.1027 1.6115 -5.8838 C 0 0 0 0 0 0 -3.0299 2.6657 -6.8145 C 0 0 0 0 0 0 -3.9835 3.6995 -6.7856 C 0 0 0 0 0 0 -5.0128 3.6789 -5.8270 C 0 0 0 0 0 0 -5.0881 2.6262 -4.8953 C 0 0 0 0 0 0 -4.8727 -0.8087 -4.4063 C 0 0 0 0 0 0 -4.3761 -1.4623 -5.5590 C 0 0 0 0 0 0 -4.9723 -2.6539 -6.0144 C 0 0 0 0 0 0 -6.0673 -3.2043 -5.3238 C 0 0 0 0 0 0 -6.5703 -2.5606 -4.1788 C 0 0 0 0 0 0 -5.9771 -1.3682 -3.7224 C 0 0 0 0 0 0 -4.1773 -1.8973 3.4489 H 0 0 0 0 0 0 -3.8383 -0.9013 4.8681 H 0 0 0 0 0 0 -5.2815 -0.5871 3.8992 H 0 0 0 0 0 0 -1.6317 1.4692 2.8002 H 0 0 0 0 0 0 -1.9349 2.8296 1.7675 H 0 0 0 0 0 0 -0.2939 0.3397 1.0895 H 0 0 0 0 0 0 0.3229 1.9504 1.3248 H 0 0 0 0 0 0 -0.7643 2.7601 -0.7075 H 0 0 0 0 0 0 0.1725 1.3465 -1.1073 H 0 0 0 0 0 0 -3.2845 2.5767 -0.3050 H 0 0 0 0 0 0 -4.1379 1.1095 -0.6357 H 0 0 0 0 0 0 -0.8865 -0.8043 -1.5303 H 0 0 0 0 0 0 -2.0418 -1.0100 -0.2303 H 0 0 0 0 0 0 -3.8946 -0.9829 -1.7450 H 0 0 0 0 0 0 -2.7061 -1.8716 -2.6890 H 0 0 0 0 0 0 -2.8197 2.2993 -2.7033 H 0 0 0 0 0 0 -1.3062 1.5338 -3.1259 H 0 0 0 0 0 0 -4.8762 0.8425 -3.0765 H 0 0 0 0 0 0 -2.3557 0.8344 -5.9400 H 0 0 0 0 0 0 -2.2462 2.6840 -7.5598 H 0 0 0 0 0 0 -3.9306 4.5061 -7.5043 H 0 0 0 0 0 0 -5.7493 4.4711 -5.8133 H 0 0 0 0 0 0 -5.8943 2.6290 -4.1745 H 0 0 0 0 0 0 -3.5453 -1.0655 -6.1214 H 0 0 0 0 0 0 -4.5970 -3.1469 -6.9010 H 0 0 0 0 0 0 -6.5280 -4.1166 -5.6779 H 0 0 0 0 0 0 -7.4177 -2.9822 -3.6551 H 0 0 0 0 0 0 -6.3876 -0.8928 -2.8420 H 0 0 0 0 0 0 -2.9135 0.1940 -3.2280 N 0 3 2 0 0 0 -2.3113 -0.1066 -3.9788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 44 1 0 0 0 14 55 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03955923 > 9_R_13_10_11_8 > 55_R_14_13_12_56 > 54.6475 > 7.0367e-05 > 1 > 9_R_13_10_11_8 > 55_R_14_13_12_56 > 9_R_13_10_11_8 > 55_R_14_13_12_56 > ZINC03955923-2792 $$$$ ZINC03955938 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.5085 1.5788 1.4752 C 0 0 0 0 0 0 3.3543 2.2280 0.9550 O 0 0 0 0 0 0 2.2710 1.4546 0.5991 C 0 0 0 0 0 0 2.2710 0.0380 0.6352 C 0 0 0 0 0 0 1.1280 -0.6861 0.2479 C 0 0 0 0 0 0 -0.0277 -0.0081 -0.1772 C 0 0 0 0 0 0 -0.0398 1.3976 -0.2182 C 0 0 0 0 0 0 1.1054 2.1300 0.1645 C 0 0 0 0 0 0 1.0717 3.6484 0.1057 C 0 0 0 0 0 0 2.8095 3.9114 -1.6738 C 0 0 0 0 0 0 3.1338 5.0698 -2.6100 C 0 0 0 0 0 0 2.3662 6.2520 -1.9933 C 0 0 2 0 0 0 1.0761 5.5629 -1.5014 C 0 0 0 0 0 0 2.0936 7.3715 -3.0245 C 0 0 0 0 0 0 3.3841 8.1144 -3.4229 C 0 0 0 0 0 0 4.1712 8.6155 -2.1957 C 0 0 0 0 0 0 4.3678 7.5135 -1.2389 N 0 0 0 0 0 0 3.1210 6.8830 -0.7944 C 0 0 0 0 0 0 5.6086 6.9827 -0.8561 C 0 0 0 0 0 0 5.7445 5.9686 -0.1678 O 0 0 0 0 0 0 6.6284 7.7103 -1.3649 O 0 0 0 0 0 0 7.9358 7.3646 -1.1202 C 0 0 0 0 0 0 8.4727 7.3657 0.1882 C 0 0 0 0 0 0 9.8253 7.0349 0.4009 C 0 0 0 0 0 0 10.6524 6.7127 -0.6920 C 0 0 0 0 0 0 10.1275 6.7261 -1.9985 C 0 0 0 0 0 0 8.7747 7.0560 -2.2115 C 0 0 0 0 0 0 4.2759 1.0095 2.3765 H 0 0 0 0 0 0 4.9620 0.9165 0.7366 H 0 0 0 0 0 0 5.2532 2.3284 1.7437 H 0 0 0 0 0 0 3.1353 -0.5235 0.9584 H 0 0 0 0 0 0 1.1371 -1.7669 0.2841 H 0 0 0 0 0 0 -0.9059 -0.5712 -0.4637 H 0 0 0 0 0 0 -0.9431 1.8997 -0.5352 H 0 0 0 0 0 0 0.0649 3.9722 0.3748 H 0 0 0 0 0 0 1.7380 4.0888 0.8500 H 0 0 0 0 0 0 3.4835 3.9597 -0.8171 H 0 0 0 0 0 0 2.9469 2.9363 -2.1438 H 0 0 0 0 0 0 2.7557 4.8495 -3.6101 H 0 0 0 0 0 0 4.2072 5.2349 -2.7089 H 0 0 0 0 0 0 0.3076 5.5957 -2.2757 H 0 0 0 0 0 0 0.6571 6.0617 -0.6251 H 0 0 0 0 0 0 1.6094 6.9746 -3.9181 H 0 0 0 0 0 0 1.3943 8.0948 -2.6011 H 0 0 0 0 0 0 3.1418 8.9566 -4.0731 H 0 0 0 0 0 0 4.0212 7.4551 -4.0142 H 0 0 0 0 0 0 3.6111 9.4067 -1.6951 H 0 0 0 0 0 0 5.0963 9.0863 -2.5301 H 0 0 0 0 0 0 2.5084 7.6591 -0.3319 H 0 0 0 0 0 0 3.2949 6.1555 0.0001 H 0 0 0 0 0 0 7.8490 7.6168 1.0338 H 0 0 0 0 0 0 10.2300 7.0320 1.4030 H 0 0 0 0 0 0 11.6914 6.4621 -0.5286 H 0 0 0 0 0 0 10.7654 6.4881 -2.8379 H 0 0 0 0 0 0 8.3823 7.0735 -3.2177 H 0 0 0 0 0 0 1.4055 4.1346 -1.2550 N 0 3 2 0 0 0 0.8334 3.5944 -1.8884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03955938 > 12_R_13_18_11_14 > 56_R_9_13_10_57 > 63.4109 > 9.41499e-05 > 1 > 12_R_13_18_11_14 > 56_R_9_13_10_57 > 12_R_13_18_11_14 > 56_R_9_13_10_57 > ZINC03955938-2793 $$$$ ZINC03956003 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 7.9044 -5.3175 -1.2384 C 0 0 0 0 0 0 6.5487 -5.2581 -0.8627 C 0 0 0 0 0 0 5.7874 -4.1081 -1.1499 C 0 0 0 0 0 0 6.3825 -3.0049 -1.8041 C 0 0 0 0 0 0 7.7367 -3.0781 -2.1918 C 0 0 0 0 0 0 8.4975 -4.2284 -1.9052 C 0 0 0 0 0 0 5.6566 -1.8840 -2.1268 O 0 0 0 0 0 0 5.1500 -1.0839 -1.1611 C 0 0 0 0 0 0 5.2710 -1.2854 0.0481 O 0 0 0 0 0 0 4.4492 -0.0032 -1.7183 N 0 0 0 0 0 0 4.1599 0.1730 -3.1504 C 0 0 0 0 0 0 2.6397 0.1097 -3.3846 C 0 0 0 0 0 0 1.8688 1.0644 -2.4512 C 0 0 0 0 0 0 2.2765 0.9087 -0.9608 C 0 0 2 0 0 0 3.8163 1.0025 -0.8585 C 0 0 0 0 0 0 1.7298 -0.3935 -0.3440 C 0 0 0 0 0 0 0.3373 -0.0511 0.2012 C 0 0 0 0 0 0 1.5887 1.9662 -0.0833 C 0 0 0 0 0 0 -0.5240 2.0576 1.3026 C 0 0 0 0 0 0 0.1393 1.9411 2.6703 C 0 0 0 0 0 0 -0.1568 0.8516 3.5201 C 0 0 0 0 0 0 0.4531 0.7508 4.7863 C 0 0 0 0 0 0 1.3540 1.7437 5.2208 C 0 0 0 0 0 0 1.6365 2.8428 4.3849 C 0 0 0 0 0 0 1.0272 2.9452 3.1186 C 0 0 0 0 0 0 1.9829 1.6390 6.5288 C 0 0 0 0 0 0 2.4828 1.5555 7.5668 N 0 0 0 0 0 0 8.4891 -6.2000 -1.0184 H 0 0 0 0 0 0 6.0935 -6.0962 -0.3549 H 0 0 0 0 0 0 4.7478 -4.0738 -0.8601 H 0 0 0 0 0 0 8.1974 -2.2491 -2.7091 H 0 0 0 0 0 0 9.5365 -4.2765 -2.1986 H 0 0 0 0 0 0 4.5429 1.1467 -3.4597 H 0 0 0 0 0 0 4.6571 -0.5484 -3.7997 H 0 0 0 0 0 0 2.4203 0.3515 -4.4260 H 0 0 0 0 0 0 2.2978 -0.9160 -3.2424 H 0 0 0 0 0 0 0.7978 0.9177 -2.5934 H 0 0 0 0 0 0 2.0780 2.0856 -2.7759 H 0 0 0 0 0 0 4.1585 1.9872 -1.1816 H 0 0 0 0 0 0 4.1455 0.9125 0.1792 H 0 0 0 0 0 0 2.3650 -0.7027 0.4894 H 0 0 0 0 0 0 1.7105 -1.2338 -1.0388 H 0 0 0 0 0 0 0.2145 -0.4803 1.1950 H 0 0 0 0 0 0 -0.4459 -0.4712 -0.4317 H 0 0 0 0 0 0 1.5522 2.9519 -0.5501 H 0 0 0 0 0 0 2.1474 2.0677 0.8477 H 0 0 0 0 0 0 -0.6754 3.1143 1.0750 H 0 0 0 0 0 0 -1.5223 1.6184 1.3500 H 0 0 0 0 0 0 -0.8589 0.0854 3.2221 H 0 0 0 0 0 0 0.2238 -0.0868 5.4322 H 0 0 0 0 0 0 2.3178 3.6133 4.7218 H 0 0 0 0 0 0 1.2500 3.8065 2.5042 H 0 0 0 0 0 0 0.2371 1.4281 0.1880 N 0 3 2 0 0 0 -0.2879 1.6367 -0.6497 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 53 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 3 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03956003 > 14_R_18_15_16_13 > 53_S_18_19_17_54 > 80.5197 > 7.4141e-05 > 1 > 14_R_18_15_16_13 > 53_S_18_19_17_54 > 14_R_18_15_16_13 > 53_S_18_19_17_54 > ZINC03956003-2794 $$$$ ZINC03956037 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.0344 5.3937 -0.1248 C 0 0 0 0 0 0 1.0921 4.6524 0.2786 C 0 0 0 0 0 0 1.0059 3.2531 0.4101 C 0 0 0 0 0 0 -0.2122 2.5907 0.1408 C 0 0 0 0 0 0 -1.3375 3.3372 -0.2732 C 0 0 0 0 0 0 -1.2475 4.7363 -0.4030 C 0 0 0 0 0 0 -0.3090 1.0861 0.3028 C 0 0 0 0 0 0 -1.7252 1.1105 2.3472 C 0 0 0 0 0 0 -1.7641 0.7826 3.8528 C 0 0 0 0 0 0 -1.4630 -0.7052 4.1715 C 0 0 0 0 0 0 -0.1315 -1.0638 3.4704 C 0 0 0 0 0 0 -0.1249 -0.7257 1.9677 C 0 0 0 0 0 0 -1.2824 -0.8995 5.6996 C 0 0 0 0 0 0 -2.6049 -0.8041 6.4834 C 0 0 0 0 0 0 -3.5734 -1.7781 5.9607 N 0 0 0 0 0 0 -3.8864 -1.5450 4.5442 C 0 0 0 0 0 0 -2.6029 -1.6486 3.6956 C 0 0 0 0 0 0 -4.1525 -2.7879 6.6625 C 0 0 0 0 0 0 -5.1290 -3.4007 6.2319 O 0 0 0 0 0 0 -3.5924 -3.1862 7.9770 C 0 0 0 0 0 0 -4.2293 -3.6563 9.0937 C 0 0 0 0 0 0 -3.2198 -3.9430 10.0545 C 0 0 0 0 0 0 -2.0317 -3.6516 9.4483 C 0 0 0 0 0 0 -2.2389 -3.2030 8.1792 O 0 0 0 0 0 0 0.0348 6.4679 -0.2311 H 0 0 0 0 0 0 2.0247 5.1628 0.4783 H 0 0 0 0 0 0 1.8884 2.7043 0.7082 H 0 0 0 0 0 0 -2.2768 2.8522 -0.5003 H 0 0 0 0 0 0 -2.1065 5.3103 -0.7236 H 0 0 0 0 0 0 -1.1498 0.6913 -0.2711 H 0 0 0 0 0 0 0.5923 0.6477 -0.1302 H 0 0 0 0 0 0 -1.8823 2.1835 2.2280 H 0 0 0 0 0 0 -2.5513 0.6231 1.8275 H 0 0 0 0 0 0 -2.7342 1.0778 4.2537 H 0 0 0 0 0 0 -1.0401 1.4177 4.3668 H 0 0 0 0 0 0 0.0875 -2.1253 3.6041 H 0 0 0 0 0 0 0.6918 -0.5369 3.9569 H 0 0 0 0 0 0 -0.8423 -1.3508 1.4331 H 0 0 0 0 0 0 0.8575 -0.9662 1.5572 H 0 0 0 0 0 0 -0.8470 -1.8813 5.8977 H 0 0 0 0 0 0 -0.5699 -0.1778 6.1021 H 0 0 0 0 0 0 -3.0343 0.1927 6.3824 H 0 0 0 0 0 0 -2.4203 -0.9041 7.5521 H 0 0 0 0 0 0 -4.3539 -0.5660 4.4399 H 0 0 0 0 0 0 -4.6191 -2.2563 4.1576 H 0 0 0 0 0 0 -2.8584 -1.4886 2.6492 H 0 0 0 0 0 0 -2.2587 -2.6834 3.7522 H 0 0 0 0 0 0 -5.2983 -3.7806 9.1955 H 0 0 0 0 0 0 -3.3469 -4.3279 11.0566 H 0 0 0 0 0 0 -0.9980 -3.7135 9.7588 H 0 0 0 0 0 0 -0.4294 0.7096 1.7344 N 0 3 0 0 0 0 0.2857 1.2426 2.2099 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03956037 > 77.05 > 8.83356e-05 > 1 > ZINC03956037-2795 $$$$ ZINC03956046 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.0228 3.7018 -1.7390 C 0 0 0 0 0 0 0.6037 3.0098 -0.5303 N 0 0 0 0 0 0 1.3102 1.9691 0.0508 C 0 0 0 0 0 0 0.6534 1.5784 1.1817 C 0 0 0 0 0 0 -0.4966 2.4028 1.3127 C 0 0 0 0 0 0 -0.5345 3.2559 0.2402 C 0 0 0 0 0 0 -1.5015 4.3410 -0.0928 C 0 0 0 0 0 0 -1.0808 5.4159 -0.5200 O 0 0 0 0 0 0 -2.8322 4.1130 0.0700 N 0 0 0 0 0 0 -3.4623 2.7858 0.1733 C 0 0 0 0 0 0 -4.4877 2.5674 -0.9586 C 0 0 0 0 0 0 -5.5619 3.6833 -1.0578 C 0 0 0 0 0 0 -6.5490 3.6576 0.1392 C 0 0 0 0 0 0 -7.4756 2.4327 0.1118 C 0 0 0 0 0 0 -8.1988 2.3078 -1.2373 C 0 0 0 0 0 0 -6.3798 3.5297 -2.3671 C 0 0 0 0 0 0 -7.8522 2.0469 -3.6861 C 0 0 0 0 0 0 -8.3368 0.6119 -3.7949 C 0 0 0 0 0 0 -7.4139 -0.4296 -4.0373 C 0 0 0 0 0 0 -7.8604 -1.7629 -4.1295 C 0 0 0 0 0 0 -9.2299 -2.0647 -3.9843 C 0 0 0 0 0 0 -10.1528 -1.0252 -3.7494 C 0 0 0 0 0 0 -9.7095 0.3091 -3.6571 C 0 0 0 0 0 0 -9.6889 -3.4422 -4.0790 C 0 0 0 0 0 0 -10.0527 -4.5360 -4.1523 N 0 0 0 0 0 0 -4.8201 5.0400 -1.1020 C 0 0 0 0 0 0 -3.8052 5.2167 0.0421 C 0 0 0 0 0 0 0.1971 3.7559 -2.4484 H 0 0 0 0 0 0 1.3481 4.7125 -1.4892 H 0 0 0 0 0 0 1.8533 3.1755 -2.2102 H 0 0 0 0 0 0 2.2323 1.6074 -0.3838 H 0 0 0 0 0 0 0.9791 0.7976 1.8548 H 0 0 0 0 0 0 -1.2196 2.3769 2.1150 H 0 0 0 0 0 0 -2.7439 1.9696 0.1121 H 0 0 0 0 0 0 -3.9297 2.6948 1.1541 H 0 0 0 0 0 0 -4.9371 1.5822 -0.8388 H 0 0 0 0 0 0 -3.9292 2.5207 -1.8957 H 0 0 0 0 0 0 -6.0214 3.6867 1.0930 H 0 0 0 0 0 0 -7.1646 4.5592 0.1245 H 0 0 0 0 0 0 -8.2096 2.5132 0.9160 H 0 0 0 0 0 0 -6.9098 1.5247 0.3246 H 0 0 0 0 0 0 -8.9065 3.1302 -1.3600 H 0 0 0 0 0 0 -8.7863 1.3886 -1.2326 H 0 0 0 0 0 0 -7.0185 4.4033 -2.5154 H 0 0 0 0 0 0 -5.6979 3.5050 -3.2196 H 0 0 0 0 0 0 -8.6727 2.7445 -3.8662 H 0 0 0 0 0 0 -7.1290 2.2109 -4.4874 H 0 0 0 0 0 0 -6.3601 -0.2249 -4.1677 H 0 0 0 0 0 0 -7.1523 -2.5592 -4.3199 H 0 0 0 0 0 0 -11.2058 -1.2537 -3.6462 H 0 0 0 0 0 0 -10.4387 1.0896 -3.4866 H 0 0 0 0 0 0 -5.5292 5.8695 -1.0834 H 0 0 0 0 0 0 -4.2783 5.1381 -2.0449 H 0 0 0 0 0 0 -4.3118 5.2522 1.0066 H 0 0 0 0 0 0 -3.3263 6.1934 -0.0547 H 0 0 0 0 0 0 -7.2270 2.3067 -2.3641 N 0 3 2 0 0 0 -6.6025 1.5295 -2.2018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 56 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 56 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03956046 > 56_R_17_16_15_57 > 84.3854 > 9.79614e-05 > 1 > 56_R_17_16_15_57 > 56_R_17_16_15_57 > ZINC03956046-2796 $$$$ ZINC03956169 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.7244 5.7640 3.3789 C 0 0 0 0 0 0 2.5840 5.3238 4.7570 N 0 0 0 0 0 0 3.4456 5.6993 5.7751 C 0 0 0 0 0 0 3.0181 5.1277 6.9381 C 0 0 0 0 0 0 1.8517 4.3742 6.6389 C 0 0 0 0 0 0 1.6088 4.4804 5.2945 C 0 0 0 0 0 0 0.4978 3.9142 4.4837 C 0 0 0 0 0 0 0.0172 4.5421 3.5290 O 0 0 0 0 0 0 0.0338 2.6754 4.7814 N 0 0 0 0 0 0 0.8235 1.5742 5.3575 C 0 0 0 0 0 0 1.0375 0.4483 4.3158 C 0 0 0 0 0 0 -0.2599 0.0286 3.5874 C 0 0 0 0 0 0 -1.0225 1.2547 3.0435 C 0 0 2 0 0 0 -1.2467 2.2161 4.2385 C 0 0 0 0 0 0 -2.3721 0.9378 2.3826 C 0 0 0 0 0 0 -2.6128 2.1183 1.4158 C 0 0 0 0 0 0 -0.2978 1.9169 1.8559 C 0 0 0 0 0 0 -0.9922 3.4005 -0.0256 C 0 0 0 0 0 0 -1.9164 4.5658 -0.3219 C 0 0 0 0 0 0 -2.9896 4.4167 -1.2273 C 0 0 0 0 0 0 -3.8527 5.5006 -1.4840 C 0 0 0 0 0 0 -3.6495 6.7379 -0.8389 C 0 0 0 0 0 0 -2.5773 6.8874 0.0643 C 0 0 0 0 0 0 -1.7119 5.8059 0.3224 C 0 0 0 0 0 0 -4.5427 7.8555 -1.1040 C 0 0 0 0 0 0 -5.2528 8.7423 -1.3134 N 0 0 0 0 0 0 1.9122 6.4462 3.1259 H 0 0 0 0 0 0 3.6716 6.2876 3.2437 H 0 0 0 0 0 0 2.7045 4.9065 2.7070 H 0 0 0 0 0 0 4.2877 6.3523 5.5874 H 0 0 0 0 0 0 3.4872 5.2512 7.9047 H 0 0 0 0 0 0 1.2525 3.8129 7.3418 H 0 0 0 0 0 0 0.2930 1.1840 6.2276 H 0 0 0 0 0 0 1.7991 1.8955 5.7229 H 0 0 0 0 0 0 1.4822 -0.4204 4.8048 H 0 0 0 0 0 0 1.7753 0.7790 3.5837 H 0 0 0 0 0 0 -0.8966 -0.5137 4.2892 H 0 0 0 0 0 0 -0.0273 -0.6786 2.7895 H 0 0 0 0 0 0 -1.8990 3.0544 3.9860 H 0 0 0 0 0 0 -1.7821 1.6962 5.0358 H 0 0 0 0 0 0 -3.1839 0.8110 3.1016 H 0 0 0 0 0 0 -2.3033 0.0078 1.8146 H 0 0 0 0 0 0 -3.3649 2.8083 1.8027 H 0 0 0 0 0 0 -2.9689 1.7513 0.4514 H 0 0 0 0 0 0 -0.0326 1.1640 1.1102 H 0 0 0 0 0 0 0.6248 2.4336 2.1179 H 0 0 0 0 0 0 -1.0574 2.6412 -0.8072 H 0 0 0 0 0 0 0.0357 3.7685 -0.0282 H 0 0 0 0 0 0 -3.1610 3.4800 -1.7398 H 0 0 0 0 0 0 -4.6718 5.3859 -2.1820 H 0 0 0 0 0 0 -2.4169 7.8373 0.5576 H 0 0 0 0 0 0 -0.8933 5.9467 1.0163 H 0 0 0 0 0 0 -1.3117 2.8247 1.2980 N 0 3 1 0 0 0 -1.3338 3.6080 1.9437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 53 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 3 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03956169 > 13_R_17_14_15_12 > 53_R_17_18_16_54 > 82.6339 > 8.50518e-05 > 1 > 13_R_17_14_15_12 > 53_R_17_18_16_54 > 13_R_17_14_15_12 > 53_R_17_18_16_54 > ZINC03956169-2797 $$$$ ZINC03956225 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.1752 4.3290 -3.1642 C 0 0 0 0 0 0 0.4316 3.1375 -2.9282 O 0 0 0 0 0 0 -0.5788 2.8191 -3.8143 C 0 0 0 0 0 0 -0.9858 3.6576 -4.8818 C 0 0 0 0 0 0 -2.0466 3.2754 -5.7242 C 0 0 0 0 0 0 -2.7149 2.0567 -5.5125 C 0 0 0 0 0 0 -2.3203 1.2152 -4.4571 C 0 0 0 0 0 0 -1.2545 1.5913 -3.6117 C 0 0 0 0 0 0 -0.8333 0.6766 -2.4749 C 0 0 0 0 0 0 -2.2024 1.8588 -0.7342 C 0 0 0 0 0 0 -2.2665 1.5465 0.7648 C 0 0 0 0 0 0 -0.7991 1.3733 1.2048 C 0 0 2 0 0 0 -0.1993 0.7295 -0.0551 C 0 0 0 0 0 0 -0.6674 0.4782 2.4599 C 0 0 0 0 0 0 -1.1609 1.1938 3.7337 C 0 0 0 0 0 0 -0.5069 2.5793 3.8959 C 0 0 0 0 0 0 -0.7111 3.3716 2.6738 N 0 0 0 0 0 0 -0.1022 2.7292 1.4999 C 0 0 0 0 0 0 -1.4436 4.5096 2.5524 C 0 0 0 0 0 0 -1.4899 5.1301 1.4884 O 0 0 0 0 0 0 -2.2352 5.0077 3.7012 C 0 0 0 0 0 0 -2.4617 6.2906 4.1209 C 0 0 0 0 0 0 -3.3448 6.2091 5.2337 C 0 0 0 0 0 0 -3.6192 4.8819 5.3987 C 0 0 0 0 0 0 -2.9662 4.1387 4.4631 O 0 0 0 0 0 0 1.9619 4.4205 -2.4153 H 0 0 0 0 0 0 1.6559 4.3142 -4.1437 H 0 0 0 0 0 0 0.5446 5.2160 -3.0860 H 0 0 0 0 0 0 -0.5063 4.6050 -5.0800 H 0 0 0 0 0 0 -2.3491 3.9211 -6.5374 H 0 0 0 0 0 0 -3.5276 1.7680 -6.1657 H 0 0 0 0 0 0 -2.8406 0.2782 -4.3148 H 0 0 0 0 0 0 0.1830 0.3344 -2.6782 H 0 0 0 0 0 0 -1.4671 -0.2107 -2.4286 H 0 0 0 0 0 0 -2.2886 2.9328 -0.9115 H 0 0 0 0 0 0 -3.0193 1.3717 -1.2700 H 0 0 0 0 0 0 -2.8165 2.3048 1.3231 H 0 0 0 0 0 0 -2.8093 0.6101 0.9066 H 0 0 0 0 0 0 -0.4371 -0.3363 -0.0779 H 0 0 0 0 0 0 0.8867 0.8253 -0.1086 H 0 0 0 0 0 0 -1.2068 -0.4620 2.3336 H 0 0 0 0 0 0 0.3796 0.2038 2.6017 H 0 0 0 0 0 0 -0.9497 0.5803 4.6110 H 0 0 0 0 0 0 -2.2457 1.3079 3.7011 H 0 0 0 0 0 0 0.5661 2.4590 4.0533 H 0 0 0 0 0 0 -0.8584 3.0695 4.8029 H 0 0 0 0 0 0 0.9559 2.5688 1.7149 H 0 0 0 0 0 0 -0.1080 3.3765 0.6216 H 0 0 0 0 0 0 -2.0390 7.1793 3.6738 H 0 0 0 0 0 0 -3.7396 7.0199 5.8300 H 0 0 0 0 0 0 -4.2352 4.3247 6.0912 H 0 0 0 0 0 0 -0.8665 1.4058 -1.1883 N 0 3 1 0 0 0 -0.3408 2.2534 -1.3790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03956225 > 12_R_13_18_11_14 > 52_S_9_13_10_53 > 72.5629 > 8.4714e-05 > 1 > 12_R_13_18_11_14 > 52_S_9_13_10_53 > 12_R_13_18_11_14 > 52_S_9_13_10_53 > ZINC03956225-2798 $$$$ ZINC03956268 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.8343 3.7882 -2.0227 C 0 0 0 0 0 0 0.4792 3.1382 -0.7712 N 0 0 0 0 0 0 1.2251 2.1294 -0.1833 C 0 0 0 0 0 0 0.6220 1.7712 0.9876 C 0 0 0 0 0 0 -0.5342 2.5837 1.1371 C 0 0 0 0 0 0 -0.6286 3.3976 0.0381 C 0 0 0 0 0 0 -1.6244 4.4570 -0.2906 C 0 0 0 0 0 0 -1.2402 5.5224 -0.7744 O 0 0 0 0 0 0 -2.9423 4.2198 -0.0573 N 0 0 0 0 0 0 -3.5549 2.8890 0.0912 C 0 0 0 0 0 0 -4.5891 2.6324 -1.0248 C 0 0 0 0 0 0 -5.6753 3.7292 -1.1391 C 0 0 0 0 0 0 -6.6505 3.6345 0.0655 C 0 0 0 0 0 0 -7.8683 4.5613 -0.0858 C 0 0 0 0 0 0 -8.5779 4.3414 -1.4307 C 0 0 0 0 0 0 -6.4888 3.4929 -2.4378 C 0 0 0 0 0 0 -8.2514 4.4608 -3.8939 C 0 0 0 0 0 0 -8.9729 5.7766 -4.1272 C 0 0 0 0 0 0 -10.3409 5.7768 -4.4739 C 0 0 0 0 0 0 -11.0123 6.9927 -4.6951 C 0 0 0 0 0 0 -10.3188 8.2094 -4.5693 C 0 0 0 0 0 0 -8.9552 8.2153 -4.2198 C 0 0 0 0 0 0 -8.2677 6.9973 -3.9936 C 0 0 0 0 0 0 -6.9411 6.9223 -3.6173 O 0 0 0 0 0 0 -6.1755 8.1232 -3.6251 C 0 0 0 0 0 0 -4.9541 5.1023 -1.2114 C 0 0 0 0 0 0 -3.9302 5.3089 -0.0814 C 0 0 0 0 0 0 -0.0222 3.8010 -2.6967 H 0 0 0 0 0 0 1.1532 4.8126 -1.8269 H 0 0 0 0 0 0 1.6521 3.2556 -2.5090 H 0 0 0 0 0 0 2.1324 1.7628 -0.6442 H 0 0 0 0 0 0 0.9857 1.0182 1.6729 H 0 0 0 0 0 0 -1.2245 2.5750 1.9681 H 0 0 0 0 0 0 -2.8292 2.0780 0.0483 H 0 0 0 0 0 0 -4.0158 2.8212 1.0770 H 0 0 0 0 0 0 -5.0454 1.6526 -0.8738 H 0 0 0 0 0 0 -4.0446 2.5581 -1.9682 H 0 0 0 0 0 0 -7.0076 2.6076 0.1647 H 0 0 0 0 0 0 -6.1454 3.8528 1.0067 H 0 0 0 0 0 0 -8.5680 4.3832 0.7329 H 0 0 0 0 0 0 -7.5638 5.6041 0.0129 H 0 0 0 0 0 0 -9.0526 3.3585 -1.4493 H 0 0 0 0 0 0 -9.3777 5.0767 -1.5359 H 0 0 0 0 0 0 -5.8289 3.5897 -3.3023 H 0 0 0 0 0 0 -6.8812 2.4742 -2.4637 H 0 0 0 0 0 0 -7.4962 4.3695 -4.6767 H 0 0 0 0 0 0 -8.9264 3.6104 -4.0046 H 0 0 0 0 0 0 -10.8882 4.8509 -4.5847 H 0 0 0 0 0 0 -12.0592 6.9959 -4.9677 H 0 0 0 0 0 0 -10.8352 9.1437 -4.7427 H 0 0 0 0 0 0 -8.4654 9.1739 -4.1295 H 0 0 0 0 0 0 -5.1378 7.8929 -3.3829 H 0 0 0 0 0 0 -6.1852 8.5991 -4.6070 H 0 0 0 0 0 0 -6.5360 8.8320 -2.8782 H 0 0 0 0 0 0 -5.6583 5.9335 -1.2035 H 0 0 0 0 0 0 -4.4177 5.1856 -2.1589 H 0 0 0 0 0 0 -4.4246 5.3464 0.8892 H 0 0 0 0 0 0 -3.4648 6.2905 -0.1927 H 0 0 0 0 0 0 -7.6146 4.4538 -2.5562 N 0 3 1 0 0 0 -7.1989 5.3780 -2.5015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 59 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 59 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03956268 > 59_S_17_16_15_60 > 66.9927 > 9.83096e-05 > 1 > 59_S_17_16_15_60 > 59_S_17_16_15_60 > ZINC03956268-2799 $$$$ ZINC03956301 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -9.6205 0.3478 -10.6051 C 0 0 0 0 0 0 -10.0236 1.1420 -9.5145 C 0 0 0 0 0 0 -9.0973 1.4818 -8.5092 C 0 0 0 0 0 0 -7.7630 1.0184 -8.5827 C 0 0 0 0 0 0 -7.3634 0.2352 -9.6858 C 0 0 0 0 0 0 -8.2896 -0.1037 -10.6916 C 0 0 0 0 0 0 -6.8267 1.3584 -7.6357 O 0 0 0 0 0 0 -6.9720 0.9849 -6.3416 C 0 0 0 0 0 0 -7.9167 0.3197 -5.9160 O 0 0 0 0 0 0 -5.9031 1.4548 -5.5577 N 0 0 0 0 0 0 -5.8356 1.1302 -4.1270 C 0 0 0 0 0 0 -5.6352 2.3969 -3.2750 C 0 0 0 0 0 0 -4.4157 3.2492 -3.7122 C 0 0 0 0 0 0 -4.4035 4.6040 -2.9657 C 0 0 0 0 0 0 -4.0780 4.4688 -1.4660 C 0 0 0 0 0 0 -2.7498 2.4386 -1.9126 C 0 0 0 0 0 0 -3.0648 2.5478 -3.4163 C 0 0 0 0 0 0 -2.3825 3.7371 0.1744 C 0 0 0 0 0 0 -0.8938 3.4881 0.2921 C 0 0 0 0 0 0 -0.3984 2.2201 0.6474 C 0 0 0 0 0 0 0.9954 2.0368 0.7126 C 0 0 0 0 0 0 1.8687 3.0187 0.4295 N 0 0 0 0 0 0 1.3991 4.2333 0.0975 C 0 0 0 0 0 0 0.0231 4.5158 0.0021 C 0 0 0 0 0 0 -4.5586 3.5203 -5.2287 C 0 0 0 0 0 0 -4.7697 2.2464 -6.0698 C 0 0 0 0 0 0 -10.3318 0.0864 -11.3761 H 0 0 0 0 0 0 -11.0444 1.4902 -9.4488 H 0 0 0 0 0 0 -9.4171 2.0920 -7.6772 H 0 0 0 0 0 0 -6.3431 -0.1109 -9.7617 H 0 0 0 0 0 0 -7.9793 -0.7097 -11.5308 H 0 0 0 0 0 0 -5.0257 0.4178 -3.9718 H 0 0 0 0 0 0 -6.7376 0.6197 -3.7831 H 0 0 0 0 0 0 -5.5804 2.1088 -2.2264 H 0 0 0 0 0 0 -6.5429 2.9978 -3.3618 H 0 0 0 0 0 0 -5.3667 5.1050 -3.0842 H 0 0 0 0 0 0 -3.6735 5.2705 -3.4294 H 0 0 0 0 0 0 -4.8772 3.9347 -0.9490 H 0 0 0 0 0 0 -4.0394 5.4660 -1.0237 H 0 0 0 0 0 0 -1.7638 1.9850 -1.8018 H 0 0 0 0 0 0 -3.4526 1.7618 -1.4243 H 0 0 0 0 0 0 -3.0381 1.5513 -3.8582 H 0 0 0 0 0 0 -2.2571 3.0949 -3.9060 H 0 0 0 0 0 0 -2.9485 2.9788 0.7190 H 0 0 0 0 0 0 -2.5972 4.6924 0.6571 H 0 0 0 0 0 0 -1.0484 1.3901 0.8875 H 0 0 0 0 0 0 1.4148 1.0797 0.9863 H 0 0 0 0 0 0 2.1352 4.9967 -0.1079 H 0 0 0 0 0 0 -0.2861 5.5171 -0.2627 H 0 0 0 0 0 0 -5.4117 4.1797 -5.4014 H 0 0 0 0 0 0 -3.6907 4.0618 -5.6087 H 0 0 0 0 0 0 -3.8786 1.6189 -6.0483 H 0 0 0 0 0 0 -4.8790 2.5486 -7.1116 H 0 0 0 0 0 0 -2.7825 3.7730 -1.2538 N 0 3 0 0 0 0 -2.0685 4.3290 -1.7050 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 54 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03956301 > 24.8768 > 7.1136e-05 > 1 > ZINC03956301-2800 $$$$ ZINC03956308 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.5527 9.1356 -5.0174 C 0 0 0 0 0 0 -4.3958 8.3221 -5.7975 C 0 0 0 0 0 0 -4.5720 6.9654 -5.4651 C 0 0 0 0 0 0 -3.8997 6.4167 -4.3508 C 0 0 0 0 0 0 -3.0619 7.2385 -3.5648 C 0 0 0 0 0 0 -2.8887 8.5950 -3.9003 C 0 0 0 0 0 0 -4.0669 4.9515 -4.0001 C 0 0 0 0 0 0 -2.7922 4.0039 -5.9108 C 0 0 0 0 0 0 -1.4751 3.3208 -6.3071 C 0 0 0 0 0 0 -1.2905 1.9914 -5.5602 C 0 0 0 0 0 0 -1.4171 2.1521 -4.0252 C 0 0 0 0 0 0 -2.7588 2.8719 -3.7166 C 0 0 0 0 0 0 -0.1925 2.9117 -3.4541 C 0 0 0 0 0 0 -0.1434 2.9519 -1.9153 C 0 0 0 0 0 0 -0.2767 1.6058 -1.3376 N 0 0 0 0 0 0 -1.3645 0.7553 -1.8493 C 0 0 0 0 0 0 -1.3929 0.7440 -3.3881 C 0 0 0 0 0 0 0.3000 1.3342 0.2769 S 0 0 0 0 0 0 0.3013 -0.1186 0.4952 O 0 0 0 0 0 0 1.5234 2.1325 0.4350 O 0 0 0 0 0 0 -0.9948 2.0640 1.2776 C 0 0 0 0 0 0 -0.8977 3.4138 1.6697 C 0 0 0 0 0 0 -1.9262 3.9911 2.4418 C 0 0 0 0 0 0 -3.0435 3.2170 2.8172 C 0 0 0 0 0 0 -3.1340 1.8651 2.4266 C 0 0 0 0 0 0 -2.1066 1.2853 1.6550 C 0 0 0 0 0 0 -3.4232 10.1792 -5.2709 H 0 0 0 0 0 0 -4.9120 8.7463 -6.6483 H 0 0 0 0 0 0 -5.2307 6.3613 -6.0737 H 0 0 0 0 0 0 -2.5519 6.8504 -2.6942 H 0 0 0 0 0 0 -2.2523 9.2297 -3.2982 H 0 0 0 0 0 0 -4.9806 4.5489 -4.4421 H 0 0 0 0 0 0 -4.1941 4.8867 -2.9178 H 0 0 0 0 0 0 -3.6407 3.4182 -6.2703 H 0 0 0 0 0 0 -2.8469 4.9718 -6.4114 H 0 0 0 0 0 0 -1.4637 3.1396 -7.3837 H 0 0 0 0 0 0 -0.6309 3.9844 -6.1142 H 0 0 0 0 0 0 -0.3245 1.5544 -5.8223 H 0 0 0 0 0 0 -2.0380 1.2812 -5.9199 H 0 0 0 0 0 0 -3.5971 2.2321 -4.0000 H 0 0 0 0 0 0 -2.8594 3.0384 -2.6437 H 0 0 0 0 0 0 -0.1318 3.9300 -3.8367 H 0 0 0 0 0 0 0.7214 2.4226 -3.7990 H 0 0 0 0 0 0 -0.9131 3.5995 -1.4967 H 0 0 0 0 0 0 0.8122 3.3809 -1.6070 H 0 0 0 0 0 0 -1.2200 -0.2669 -1.4938 H 0 0 0 0 0 0 -2.3131 1.0889 -1.4289 H 0 0 0 0 0 0 -2.2428 0.1497 -3.7274 H 0 0 0 0 0 0 -0.5074 0.2056 -3.7333 H 0 0 0 0 0 0 -0.0284 3.9913 1.3891 H 0 0 0 0 0 0 -1.8513 5.0214 2.7607 H 0 0 0 0 0 0 -3.8250 3.6562 3.4223 H 0 0 0 0 0 0 -3.9830 1.2697 2.7325 H 0 0 0 0 0 0 -2.1557 0.2461 1.3620 H 0 0 0 0 0 0 -2.8824 4.1695 -4.4348 N 0 3 2 0 0 0 -2.0847 4.7275 -4.1649 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 55 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03956308 > 55_R_7_12_8_56 > 48.8693 > 7.3781e-05 > 1 > 55_R_7_12_8_56 > 55_R_7_12_8_56 > ZINC03956308-2801 $$$$ ZINC03956458 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.0614 -0.4876 -7.6302 C 0 0 0 0 0 0 1.4300 0.7004 -6.8626 N 0 0 0 0 0 0 2.1385 1.7149 -7.6413 C 0 0 0 0 0 0 1.1135 0.8651 -5.5527 C 0 0 0 0 0 0 0.1645 0.0263 -4.9223 C 0 0 0 0 0 0 -0.1604 0.1948 -3.5624 C 0 0 0 0 0 0 0.4633 1.2019 -2.7942 C 0 0 0 0 0 0 1.3947 2.0538 -3.4205 C 0 0 0 0 0 0 1.7198 1.8840 -4.7804 C 0 0 0 0 0 0 0.1484 1.4168 -1.3671 C 0 0 0 0 0 0 0.0023 0.5064 -0.4581 N 0 0 0 0 0 0 0.2242 -0.8100 -0.7157 N 0 0 0 0 0 0 1.6449 -1.1797 -0.7136 C 0 0 0 0 0 0 2.1238 -1.5952 0.6887 C 0 0 0 0 0 0 -0.2098 -2.0607 1.3841 C 0 0 0 0 0 0 -0.7282 -1.6635 -0.0090 C 0 0 0 0 0 0 1.6616 -3.0635 2.6425 C 0 0 0 0 0 0 2.8837 -3.9478 2.4863 C 0 0 0 0 0 0 2.7388 -5.2807 2.0421 C 0 0 0 0 0 0 3.8743 -6.0971 1.8783 C 0 0 0 0 0 0 5.1559 -5.5878 2.1602 C 0 0 0 0 0 0 5.3036 -4.2630 2.6120 C 0 0 0 0 0 0 4.1705 -3.4438 2.7776 C 0 0 0 0 0 0 0.0072 -0.4507 -7.9080 H 0 0 0 0 0 0 1.6459 -0.5803 -8.5467 H 0 0 0 0 0 0 1.2350 -1.3958 -7.0517 H 0 0 0 0 0 0 3.2027 1.7073 -7.4022 H 0 0 0 0 0 0 2.0360 1.5546 -8.7155 H 0 0 0 0 0 0 1.7452 2.7108 -7.4324 H 0 0 0 0 0 0 -0.3436 -0.7481 -5.4762 H 0 0 0 0 0 0 -0.9052 -0.4477 -3.1174 H 0 0 0 0 0 0 1.8757 2.8434 -2.8614 H 0 0 0 0 0 0 2.4497 2.5492 -5.2163 H 0 0 0 0 0 0 0.0413 2.4556 -1.0518 H 0 0 0 0 0 0 1.7777 -2.0035 -1.4166 H 0 0 0 0 0 0 2.2571 -0.3601 -1.0952 H 0 0 0 0 0 0 2.2020 -0.7074 1.3193 H 0 0 0 0 0 0 3.1287 -2.0107 0.6059 H 0 0 0 0 0 0 -0.2485 -1.1912 2.0436 H 0 0 0 0 0 0 -0.8743 -2.8116 1.8144 H 0 0 0 0 0 0 -1.6943 -1.1594 0.0700 H 0 0 0 0 0 0 -0.8999 -2.5524 -0.6178 H 0 0 0 0 0 0 1.8742 -2.2284 3.3131 H 0 0 0 0 0 0 0.8833 -3.6566 3.1267 H 0 0 0 0 0 0 1.7641 -5.6987 1.8322 H 0 0 0 0 0 0 3.7672 -7.1202 1.5437 H 0 0 0 0 0 0 6.0268 -6.2177 2.0394 H 0 0 0 0 0 0 6.2900 -3.8807 2.8378 H 0 0 0 0 0 0 4.3062 -2.4318 3.1337 H 0 0 0 0 0 0 1.1893 -2.5683 1.3258 N 0 3 0 0 0 0 1.1762 -3.3760 0.7197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 50 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03956458 > 50.4189 > 8.40056e-05 > 1 > ZINC03956458-2802 $$$$ ZINC03956465 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.1676 0.6691 -7.8294 C 0 0 0 0 0 0 1.4451 0.5336 -6.9778 C 0 0 0 0 0 0 2.4743 1.5545 -7.5100 C 0 0 0 0 0 0 2.0413 -0.8749 -7.1702 C 0 0 0 0 0 0 1.0982 0.7488 -5.4929 C 0 0 0 0 0 0 0.1747 -0.1160 -4.8612 C 0 0 0 0 0 0 -0.1702 0.0542 -3.5068 C 0 0 0 0 0 0 0.4089 1.0919 -2.7447 C 0 0 0 0 0 0 1.3163 1.9690 -3.3719 C 0 0 0 0 0 0 1.6621 1.7977 -4.7266 C 0 0 0 0 0 0 0.0706 1.3147 -1.3242 C 0 0 0 0 0 0 -0.0610 0.4126 -0.4046 N 0 0 0 0 0 0 0.2000 -0.9005 -0.6415 N 0 0 0 0 0 0 1.6307 -1.2291 -0.6308 C 0 0 0 0 0 0 2.1174 -1.6078 0.7790 C 0 0 0 0 0 0 -0.2038 -2.1297 1.4762 C 0 0 0 0 0 0 -0.7294 -1.7702 0.0757 C 0 0 0 0 0 0 1.6922 -3.0575 2.7549 C 0 0 0 0 0 0 2.9396 -3.9088 2.6159 C 0 0 0 0 0 0 2.8342 -5.2523 2.1933 C 0 0 0 0 0 0 3.9931 -6.0384 2.0455 C 0 0 0 0 0 0 5.2588 -5.4880 2.3219 C 0 0 0 0 0 0 5.3672 -4.1523 2.7523 C 0 0 0 0 0 0 4.2107 -3.3634 2.9018 C 0 0 0 0 0 0 -0.2879 1.6518 -7.7012 H 0 0 0 0 0 0 0.3815 0.5451 -8.8917 H 0 0 0 0 0 0 -0.5847 -0.0748 -7.5678 H 0 0 0 0 0 0 3.4185 1.4981 -6.9672 H 0 0 0 0 0 0 2.7027 1.3744 -8.5613 H 0 0 0 0 0 0 2.1023 2.5775 -7.4403 H 0 0 0 0 0 0 1.3400 -1.6617 -6.8931 H 0 0 0 0 0 0 2.3194 -1.0499 -8.2102 H 0 0 0 0 0 0 2.9391 -1.0079 -6.5656 H 0 0 0 0 0 0 -0.2882 -0.9164 -5.4192 H 0 0 0 0 0 0 -0.8952 -0.6102 -3.0609 H 0 0 0 0 0 0 1.7600 2.7830 -2.8163 H 0 0 0 0 0 0 2.3636 2.4960 -5.1568 H 0 0 0 0 0 0 -0.0698 2.3540 -1.0239 H 0 0 0 0 0 0 1.7885 -2.0600 -1.3203 H 0 0 0 0 0 0 2.2202 -0.3988 -1.0247 H 0 0 0 0 0 0 2.1680 -0.7081 1.3952 H 0 0 0 0 0 0 3.1341 -1.9953 0.7052 H 0 0 0 0 0 0 -0.2698 -1.2512 2.1214 H 0 0 0 0 0 0 -0.8475 -2.8927 1.9168 H 0 0 0 0 0 0 -1.7101 -1.2933 0.1438 H 0 0 0 0 0 0 -0.8730 -2.6731 -0.5196 H 0 0 0 0 0 0 1.8789 -2.2059 3.4124 H 0 0 0 0 0 0 0.9299 -3.6648 3.2468 H 0 0 0 0 0 0 1.8725 -5.7014 1.9880 H 0 0 0 0 0 0 3.9162 -7.0694 1.7274 H 0 0 0 0 0 0 6.1477 -6.0946 2.2136 H 0 0 0 0 0 0 6.3416 -3.7382 2.9740 H 0 0 0 0 0 0 4.3163 -2.3422 3.2415 H 0 0 0 0 0 0 1.2096 -2.5973 1.4293 N 0 3 0 0 0 0 1.2214 -3.4143 0.8359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 54 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03956465 > 47.6999 > 0.00010843 > 1 > ZINC03956465-2803 $$$$ ZINC03956525 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.2767 -2.0524 2.1822 C 0 0 0 0 0 0 -6.7957 -0.6166 2.2482 C 0 0 0 0 0 0 -5.5893 -0.3055 2.9063 C 0 0 0 0 0 0 -5.1461 1.0286 2.9773 C 0 0 0 0 0 0 -5.9069 2.0602 2.3855 C 0 0 0 0 0 0 -7.1213 1.7483 1.7365 C 0 0 0 0 0 0 -7.5624 0.4133 1.6677 C 0 0 0 0 0 0 -5.4216 3.4955 2.4371 C 0 0 0 0 0 0 -4.7308 5.3829 1.0044 C 0 0 0 0 0 0 -4.2253 5.7950 -0.3896 C 0 0 0 0 0 0 -3.0309 5.0456 -0.7746 N 0 0 0 0 0 0 -3.0108 3.5936 -0.5626 C 0 0 0 0 0 0 -3.5441 3.2126 0.8305 C 0 0 0 0 0 0 -1.8973 5.6675 -0.3560 N 0 0 0 0 0 0 -0.8271 5.7029 -1.0831 C 0 0 0 0 0 0 -0.6780 5.2045 -2.4653 C 0 0 0 0 0 0 -1.6462 5.4539 -3.4640 C 0 0 0 0 0 0 -1.4571 4.9750 -4.7740 C 0 0 0 0 0 0 -0.2956 4.2475 -5.0966 C 0 0 0 0 0 0 0.6915 3.9979 -4.1155 C 0 0 0 0 0 0 0.4899 4.4891 -2.8042 C 0 0 0 0 0 0 1.9108 3.2346 -4.4502 N 0 3 0 0 0 0 2.0511 2.8458 -5.6043 O 0 0 0 0 0 0 2.7165 3.0166 -3.5512 O 0 5 0 0 0 0 -7.8977 -2.2824 3.0486 H 0 0 0 0 0 0 -7.8675 -2.2279 1.2825 H 0 0 0 0 0 0 -6.4363 -2.7474 2.1707 H 0 0 0 0 0 0 -5.0051 -1.0916 3.3656 H 0 0 0 0 0 0 -4.2210 1.2432 3.4943 H 0 0 0 0 0 0 -7.7350 2.5206 1.2943 H 0 0 0 0 0 0 -8.4969 0.1791 1.1757 H 0 0 0 0 0 0 -4.7011 3.6295 3.2465 H 0 0 0 0 0 0 -6.2787 4.1267 2.6797 H 0 0 0 0 0 0 -4.0453 5.7658 1.7633 H 0 0 0 0 0 0 -5.6985 5.8520 1.1896 H 0 0 0 0 0 0 -4.0194 6.8675 -0.4217 H 0 0 0 0 0 0 -4.9947 5.6122 -1.1413 H 0 0 0 0 0 0 -3.6236 3.1328 -1.3389 H 0 0 0 0 0 0 -2.0025 3.1990 -0.7033 H 0 0 0 0 0 0 -2.8030 3.4828 1.5853 H 0 0 0 0 0 0 -3.6581 2.1290 0.8769 H 0 0 0 0 0 0 0.0664 6.1355 -0.6305 H 0 0 0 0 0 0 -2.5322 6.0279 -3.2334 H 0 0 0 0 0 0 -2.1979 5.1720 -5.5364 H 0 0 0 0 0 0 -0.1579 3.8852 -6.1064 H 0 0 0 0 0 0 1.2432 4.3070 -2.0502 H 0 0 0 0 0 0 -4.8307 3.9028 1.1383 N 0 3 0 0 0 0 -5.4858 3.5938 0.4346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 47 48 1 0 0 0 M CHG 3 22 1 24 -1 47 1 M END > ZINC03956525 > 54.053 > 8.76781e-05 > 1 > ZINC03956525-2804 $$$$ ZINC03956528 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.1343 8.6999 0.0719 C 0 0 0 0 0 0 -1.8830 8.0647 0.1525 C 0 0 0 0 0 0 -1.7245 6.9103 0.9430 C 0 0 0 0 0 0 -2.8206 6.3722 1.6644 C 0 0 0 0 0 0 -4.0775 7.0303 1.5832 C 0 0 0 0 0 0 -4.2287 8.1848 0.7886 C 0 0 0 0 0 0 -5.1868 6.5375 2.2977 C 0 0 0 0 0 0 -5.0586 5.3905 3.0987 C 0 0 0 0 0 0 -3.8233 4.7247 3.1786 C 0 0 0 0 0 0 -2.7028 5.1998 2.4606 C 0 0 0 0 0 0 -1.4054 4.4118 2.5416 C 0 0 0 0 0 0 0.2585 3.2480 1.1335 C 0 0 0 0 0 0 0.5178 2.5945 -0.2353 C 0 0 0 0 0 0 -0.4796 1.5714 -0.5421 N 0 0 0 0 0 0 -1.8974 1.8747 -0.3096 C 0 0 0 0 0 0 -2.1193 2.5478 1.0564 C 0 0 0 0 0 0 -0.1000 0.3514 -0.0768 N 0 0 0 0 0 0 -0.3546 -0.7394 -0.7260 C 0 0 0 0 0 0 -0.9721 -0.8482 -2.0629 C 0 0 0 0 0 0 -1.9663 -1.8274 -2.2735 C 0 0 0 0 0 0 -2.5760 -1.9646 -3.5355 C 0 0 0 0 0 0 -2.1859 -1.1350 -4.6023 C 0 0 0 0 0 0 -1.1812 -0.1673 -4.4090 C 0 0 0 0 0 0 -0.5759 -0.0271 -3.1443 C 0 0 0 0 0 0 -2.7859 -1.2823 -5.8159 O 0 0 0 0 0 0 -3.2549 9.5896 -0.5309 H 0 0 0 0 0 0 -1.0421 8.4766 -0.3885 H 0 0 0 0 0 0 -0.7371 6.4807 0.9852 H 0 0 0 0 0 0 -5.1848 8.6861 0.7276 H 0 0 0 0 0 0 -6.1413 7.0427 2.2414 H 0 0 0 0 0 0 -5.9129 5.0246 3.6520 H 0 0 0 0 0 0 -3.7528 3.8430 3.8006 H 0 0 0 0 0 0 -1.4291 3.7179 3.3842 H 0 0 0 0 0 0 -0.5910 5.1058 2.7558 H 0 0 0 0 0 0 0.5040 2.5366 1.9248 H 0 0 0 0 0 0 0.9278 4.1007 1.2580 H 0 0 0 0 0 0 1.5202 2.1611 -0.2705 H 0 0 0 0 0 0 0.4847 3.3450 -1.0264 H 0 0 0 0 0 0 -2.2358 2.5317 -1.1123 H 0 0 0 0 0 0 -2.5037 0.9701 -0.3887 H 0 0 0 0 0 0 -1.9932 1.8061 1.8475 H 0 0 0 0 0 0 -3.1517 2.8948 1.1132 H 0 0 0 0 0 0 -0.1009 -1.6810 -0.2371 H 0 0 0 0 0 0 -2.2744 -2.4786 -1.4680 H 0 0 0 0 0 0 -3.3410 -2.7127 -3.6892 H 0 0 0 0 0 0 -0.8646 0.4676 -5.2236 H 0 0 0 0 0 0 0.2051 0.7068 -3.0114 H 0 0 0 0 0 0 -2.4118 -0.7636 -6.5118 H 0 0 0 0 0 0 -1.1620 3.6701 1.2788 N 0 3 0 0 0 0 -1.3431 4.3333 0.5382 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03956528 > 50.2636 > 6.44031e-05 > 1 > ZINC03956528-2805 $$$$ ZINC03956530 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.2129 -2.0867 2.0860 C 0 0 0 0 0 0 -6.7524 -0.6456 2.1755 C 0 0 0 0 0 0 -5.5536 -0.3275 2.8442 C 0 0 0 0 0 0 -5.1292 1.0114 2.9367 C 0 0 0 0 0 0 -5.9014 2.0410 2.3562 C 0 0 0 0 0 0 -7.1081 1.7219 1.6964 C 0 0 0 0 0 0 -7.5303 0.3820 1.6060 C 0 0 0 0 0 0 -5.4365 3.4820 2.4315 C 0 0 0 0 0 0 -4.7671 5.3996 1.0293 C 0 0 0 0 0 0 -4.2575 5.8385 -0.3549 C 0 0 0 0 0 0 -3.0468 5.1154 -0.7370 N 0 0 0 0 0 0 -3.0054 3.6602 -0.5465 C 0 0 0 0 0 0 -3.5424 3.2516 0.8367 C 0 0 0 0 0 0 -1.9285 5.7533 -0.2989 N 0 0 0 0 0 0 -0.8355 5.7729 -0.9923 C 0 0 0 0 0 0 -0.6448 5.2345 -2.3529 C 0 0 0 0 0 0 -1.5708 5.4744 -3.3943 C 0 0 0 0 0 0 -1.3434 4.9536 -4.6837 C 0 0 0 0 0 0 -0.1874 4.1931 -4.9441 C 0 0 0 0 0 0 0.7438 3.9597 -3.9136 C 0 0 0 0 0 0 0.5177 4.4838 -2.6271 C 0 0 0 0 0 0 1.8689 3.2270 -4.1465 O 0 0 0 0 0 0 -7.8343 -2.3383 2.9461 H 0 0 0 0 0 0 -7.7973 -2.2569 1.1811 H 0 0 0 0 0 0 -6.3628 -2.7696 2.0678 H 0 0 0 0 0 0 -4.9605 -1.1120 3.2947 H 0 0 0 0 0 0 -4.2096 1.2314 3.4612 H 0 0 0 0 0 0 -7.7299 2.4921 1.2621 H 0 0 0 0 0 0 -8.4589 0.1423 1.1056 H 0 0 0 0 0 0 -4.7235 3.6146 3.2477 H 0 0 0 0 0 0 -6.3040 4.0976 2.6771 H 0 0 0 0 0 0 -4.0941 5.7841 1.7986 H 0 0 0 0 0 0 -5.7440 5.8497 1.2124 H 0 0 0 0 0 0 -4.0704 6.9148 -0.3720 H 0 0 0 0 0 0 -5.0164 5.6511 -1.1160 H 0 0 0 0 0 0 -3.6053 3.2018 -1.3341 H 0 0 0 0 0 0 -1.9908 3.2813 -0.6853 H 0 0 0 0 0 0 -2.8114 3.5238 1.6005 H 0 0 0 0 0 0 -3.6386 2.1658 0.8674 H 0 0 0 0 0 0 0.0432 6.2210 -0.5261 H 0 0 0 0 0 0 -2.4524 6.0715 -3.2112 H 0 0 0 0 0 0 -2.0516 5.1440 -5.4773 H 0 0 0 0 0 0 -0.0230 3.8001 -5.9374 H 0 0 0 0 0 0 1.2457 4.2999 -1.8495 H 0 0 0 0 0 0 1.9949 2.9760 -5.0497 H 0 0 0 0 0 0 -4.8426 3.9163 1.1430 N 0 3 0 0 0 0 -5.4860 3.6059 0.4293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03956530 > 44.9212 > 4.73891e-05 > 1 > ZINC03956530-2806 $$$$ ZINC03956532 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.4436 -0.0572 -0.0708 C 0 0 0 0 0 0 -8.3396 1.3435 -0.1274 C 0 0 0 0 0 0 -7.4152 2.0185 0.6926 C 0 0 0 0 0 0 -6.5773 1.2984 1.5819 C 0 0 0 0 0 0 -6.7001 -0.1163 1.6373 C 0 0 0 0 0 0 -7.6270 -0.7851 0.8123 C 0 0 0 0 0 0 -5.8980 -0.8666 2.5191 C 0 0 0 0 0 0 -4.9699 -0.2211 3.3531 C 0 0 0 0 0 0 -4.8318 1.1766 3.2997 C 0 0 0 0 0 0 -5.6215 1.9438 2.4140 C 0 0 0 0 0 0 -5.3947 3.4460 2.3600 C 0 0 0 0 0 0 -4.8132 5.2738 0.8024 C 0 0 0 0 0 0 -4.1713 5.6223 -0.5520 C 0 0 0 0 0 0 -2.8210 5.0754 -0.6645 N 0 0 0 0 0 0 -2.5883 3.6826 -0.2618 C 0 0 0 0 0 0 -3.2609 3.3599 1.0841 C 0 0 0 0 0 0 -1.8922 5.9436 -0.1821 N 0 0 0 0 0 0 -0.7220 6.0644 -0.7224 C 0 0 0 0 0 0 -0.2465 5.4032 -1.9530 C 0 0 0 0 0 0 -1.0287 5.3502 -3.1299 C 0 0 0 0 0 0 -0.5309 4.7210 -4.2882 C 0 0 0 0 0 0 0.7535 4.1440 -4.2817 C 0 0 0 0 0 0 1.5414 4.2031 -3.1158 C 0 0 0 0 0 0 1.0448 4.8354 -1.9606 C 0 0 0 0 0 0 2.7871 3.6513 -3.0903 O 0 0 0 0 0 0 -9.1573 -0.5753 -0.6966 H 0 0 0 0 0 0 -8.9827 1.8975 -0.7972 H 0 0 0 0 0 0 -7.3968 3.0937 0.6231 H 0 0 0 0 0 0 -7.7212 -1.8613 0.8553 H 0 0 0 0 0 0 -5.9968 -1.9425 2.5662 H 0 0 0 0 0 0 -4.3650 -0.8040 4.0344 H 0 0 0 0 0 0 -4.1083 1.6479 3.9508 H 0 0 0 0 0 0 -4.8311 3.7812 3.2330 H 0 0 0 0 0 0 -6.3627 3.9453 2.4263 H 0 0 0 0 0 0 -4.3321 5.8576 1.5899 H 0 0 0 0 0 0 -5.8638 5.5681 0.7894 H 0 0 0 0 0 0 -4.1491 6.7047 -0.6999 H 0 0 0 0 0 0 -4.7681 5.2171 -1.3706 H 0 0 0 0 0 0 -2.9852 3.0360 -1.0459 H 0 0 0 0 0 0 -1.5188 3.4687 -0.2113 H 0 0 0 0 0 0 -2.7053 3.8450 1.8890 H 0 0 0 0 0 0 -3.1952 2.2856 1.2607 H 0 0 0 0 0 0 -0.0028 6.7099 -0.2161 H 0 0 0 0 0 0 -2.0085 5.8049 -3.1527 H 0 0 0 0 0 0 -1.1307 4.6874 -5.1865 H 0 0 0 0 0 0 1.1251 3.6654 -5.1766 H 0 0 0 0 0 0 1.6653 4.8766 -1.0765 H 0 0 0 0 0 0 3.0857 3.3153 -3.9226 H 0 0 0 0 0 0 -4.6781 3.8244 1.1162 N 0 3 0 0 0 0 -5.1455 3.3238 0.3732 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03956532 > 51.2962 > 0.000104879 > 1 > ZINC03956532-2807 $$$$ ZINC03956534 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.6386 4.5454 -0.2025 C 0 0 0 0 0 0 -1.4761 3.0388 -0.2293 C 0 0 0 0 0 0 -2.5379 2.2214 -0.6651 C 0 0 0 0 0 0 -2.3922 0.8215 -0.6814 C 0 0 0 0 0 0 -1.1795 0.2307 -0.2649 C 0 0 0 0 0 0 -0.1204 1.0503 0.1821 C 0 0 0 0 0 0 -0.2693 2.4501 0.1980 C 0 0 0 0 0 0 -1.0086 -1.2752 -0.3033 C 0 0 0 0 0 0 -0.9029 -1.4860 -2.7785 C 0 0 0 0 0 0 -0.0025 -1.8458 -3.9731 C 0 0 0 0 0 0 0.6438 -3.1513 -3.7887 N 0 0 0 0 0 0 1.2673 -3.4436 -2.5006 C 0 0 0 0 0 0 0.3444 -3.0666 -1.3282 C 0 0 0 0 0 0 -0.1156 -4.1953 -4.2158 N 0 0 0 0 0 0 -0.2353 -4.4880 -5.4722 C 0 0 0 0 0 0 0.4957 -3.8704 -6.6023 C 0 0 0 0 0 0 1.8943 -3.6698 -6.5338 C 0 0 0 0 0 0 2.5949 -3.1069 -7.6176 C 0 0 0 0 0 0 1.9031 -2.7455 -8.7876 C 0 0 0 0 0 0 0.5137 -2.9510 -8.8744 C 0 0 0 0 0 0 -0.1922 -3.5137 -7.7909 C 0 0 0 0 0 0 -1.5432 -3.6935 -7.9074 O 0 0 0 0 0 0 -2.0418 4.8642 0.7592 H 0 0 0 0 0 0 -0.6820 5.0464 -0.3547 H 0 0 0 0 0 0 -2.3195 4.8804 -0.9859 H 0 0 0 0 0 0 -3.4709 2.6687 -0.9810 H 0 0 0 0 0 0 -3.2235 0.2148 -1.0132 H 0 0 0 0 0 0 0.8109 0.6237 0.5271 H 0 0 0 0 0 0 0.5421 3.0743 0.5476 H 0 0 0 0 0 0 -0.5152 -1.5766 0.6228 H 0 0 0 0 0 0 -1.9804 -1.7732 -0.3108 H 0 0 0 0 0 0 -1.7990 -2.1092 -2.8043 H 0 0 0 0 0 0 -1.2356 -0.4534 -2.8897 H 0 0 0 0 0 0 0.7815 -1.0968 -4.0944 H 0 0 0 0 0 0 -0.5795 -1.8273 -4.9000 H 0 0 0 0 0 0 2.2026 -2.8850 -2.4437 H 0 0 0 0 0 0 1.5410 -4.5002 -2.4505 H 0 0 0 0 0 0 0.8949 -3.1631 -0.3912 H 0 0 0 0 0 0 -0.4843 -3.7762 -1.2809 H 0 0 0 0 0 0 -0.9565 -5.2617 -5.7387 H 0 0 0 0 0 0 2.4401 -3.9640 -5.6494 H 0 0 0 0 0 0 3.6646 -2.9626 -7.5565 H 0 0 0 0 0 0 2.4396 -2.3183 -9.6233 H 0 0 0 0 0 0 -0.0004 -2.6722 -9.7829 H 0 0 0 0 0 0 -1.8765 -3.5318 -8.7779 H 0 0 0 0 0 0 -0.2010 -1.6883 -1.4773 N 0 3 0 0 0 0 0.5938 -1.0657 -1.4936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03956534 > 52.5808 > 9.06976e-05 > 1 > ZINC03956534-2808 $$$$ ZINC03956569 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.7442 -2.5570 -0.5830 C 0 0 0 0 0 0 -2.5164 -3.4260 -0.3064 C 0 0 0 0 0 0 -1.3614 -2.6687 -0.6368 O 0 0 0 0 0 0 -0.1194 -3.1468 -0.2629 C 0 0 0 0 0 0 0.0808 -4.5014 0.0964 C 0 0 0 0 0 0 1.3589 -4.9756 0.4257 C 0 0 0 0 0 0 2.4639 -4.1084 0.4012 C 0 0 0 0 0 0 3.7361 -4.6180 0.7343 C 0 0 0 0 0 0 4.8619 -3.7769 0.7257 C 0 0 0 0 0 0 4.7157 -2.4214 0.3868 C 0 0 0 0 0 0 3.4474 -1.9087 0.0532 C 0 0 0 0 0 0 2.2961 -2.7426 0.0477 C 0 0 0 0 0 0 0.9942 -2.2575 -0.2842 C 0 0 0 0 0 0 0.7972 -0.8407 -0.6693 C 0 0 0 0 0 0 -0.1705 -0.1256 -0.2124 N 0 0 0 0 0 0 -0.2742 1.1491 -0.6495 N 0 0 0 0 0 0 -1.2571 1.9716 -0.2571 C 0 0 0 0 0 0 -2.1388 1.6706 0.5514 O 0 0 0 0 0 0 -1.2986 3.3792 -0.8425 C 0 0 0 0 0 0 -3.5781 4.3020 -1.2759 C 0 0 0 0 0 0 -4.8290 4.8510 -0.5675 C 0 0 0 0 0 0 -4.4675 6.0221 0.1542 O 0 0 0 0 0 0 -3.5120 5.7744 1.1782 C 0 0 0 0 0 0 -2.2157 5.2550 0.5311 C 0 0 0 0 0 0 -4.6628 -3.0905 -0.3384 H 0 0 0 0 0 0 -3.7146 -1.6446 0.0131 H 0 0 0 0 0 0 -3.7902 -2.2714 -1.6339 H 0 0 0 0 0 0 -2.5631 -4.3325 -0.9114 H 0 0 0 0 0 0 -2.5019 -3.7141 0.7462 H 0 0 0 0 0 0 -0.7329 -5.2097 0.1120 H 0 0 0 0 0 0 1.4864 -6.0152 0.6925 H 0 0 0 0 0 0 3.8562 -5.6587 1.0002 H 0 0 0 0 0 0 5.8349 -4.1715 0.9824 H 0 0 0 0 0 0 5.5803 -1.7729 0.3855 H 0 0 0 0 0 0 3.3917 -0.8593 -0.1890 H 0 0 0 0 0 0 1.5200 -0.4056 -1.3605 H 0 0 0 0 0 0 0.4267 1.4354 -1.3178 H 0 0 0 0 0 0 -0.3821 3.9047 -0.5692 H 0 0 0 0 0 0 -1.3327 3.3244 -1.9319 H 0 0 0 0 0 0 -3.2346 5.0136 -2.0291 H 0 0 0 0 0 0 -3.8286 3.3767 -1.7982 H 0 0 0 0 0 0 -5.2630 4.1082 0.1044 H 0 0 0 0 0 0 -5.5969 5.1060 -1.2990 H 0 0 0 0 0 0 -3.9077 5.0602 1.9029 H 0 0 0 0 0 0 -3.3199 6.7023 1.7183 H 0 0 0 0 0 0 -1.4886 5.0151 1.3092 H 0 0 0 0 0 0 -1.7734 6.0334 -0.0936 H 0 0 0 0 0 0 -2.4994 4.0514 -0.2885 N 0 3 0 0 0 0 -2.8321 3.3187 0.3430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03956569 > 44.2434 > 9.18194e-05 > 1 > ZINC03956569-2809 $$$$ ZINC03956590 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.1163 1.9640 -5.6903 C 0 0 0 0 0 0 1.6086 1.5598 -4.3413 C 0 0 0 0 0 0 1.3900 0.3765 -3.6855 C 0 0 0 0 0 0 2.0192 0.3197 -2.4070 C 0 0 0 0 0 0 2.7021 1.4650 -2.0837 C 0 0 0 0 0 0 2.6069 2.6277 -3.3921 S 0 0 0 0 0 0 3.4607 1.6861 -0.8644 C 0 0 0 0 0 0 3.7301 2.7969 -0.2556 N 0 0 0 0 0 0 3.2288 3.9878 -0.6694 N 0 0 0 0 0 0 1.8690 4.2513 -0.1863 C 0 0 0 0 0 0 1.8766 5.0078 1.1535 C 0 0 0 0 0 0 4.1946 5.7849 0.7449 C 0 0 0 0 0 0 4.2290 5.0512 -0.6063 C 0 0 0 0 0 0 2.7646 6.9991 2.3531 C 0 0 0 0 0 0 1.4389 7.7349 2.4630 C 0 0 0 0 0 0 0.4941 7.2795 3.4099 C 0 0 0 0 0 0 -0.7644 7.8960 3.5180 C 0 0 0 0 0 0 -1.0921 8.9734 2.6781 C 0 0 0 0 0 0 -0.1587 9.4462 1.7352 C 0 0 0 0 0 0 1.1209 8.8381 1.6238 C 0 0 0 0 0 0 2.0380 9.3549 0.6733 C 0 0 0 0 0 0 1.6819 10.4391 -0.1515 C 0 0 0 0 0 0 0.4091 11.0248 -0.0388 C 0 0 0 0 0 0 -0.5082 10.5306 0.9051 C 0 0 0 0 0 0 0.5296 2.8809 -5.6315 H 0 0 0 0 0 0 1.9506 2.1404 -6.3698 H 0 0 0 0 0 0 0.4856 1.1904 -6.1296 H 0 0 0 0 0 0 0.8107 -0.4480 -4.0775 H 0 0 0 0 0 0 1.9452 -0.5547 -1.7763 H 0 0 0 0 0 0 3.8349 0.7702 -0.4054 H 0 0 0 0 0 0 1.3517 4.8379 -0.9472 H 0 0 0 0 0 0 1.3077 3.3191 -0.0945 H 0 0 0 0 0 0 2.1820 4.3265 1.9499 H 0 0 0 0 0 0 0.8583 5.3234 1.3836 H 0 0 0 0 0 0 4.6075 5.1348 1.5190 H 0 0 0 0 0 0 4.8400 6.6632 0.6936 H 0 0 0 0 0 0 5.2236 4.6408 -0.7966 H 0 0 0 0 0 0 4.0292 5.7478 -1.4220 H 0 0 0 0 0 0 2.9287 6.3700 3.2302 H 0 0 0 0 0 0 3.5708 7.7343 2.3641 H 0 0 0 0 0 0 0.7198 6.4509 4.0670 H 0 0 0 0 0 0 -1.4834 7.5457 4.2461 H 0 0 0 0 0 0 -2.0630 9.4411 2.7675 H 0 0 0 0 0 0 3.0349 8.9623 0.5583 H 0 0 0 0 0 0 2.3877 10.8351 -0.8686 H 0 0 0 0 0 0 0.1374 11.8608 -0.6687 H 0 0 0 0 0 0 -1.4814 10.9940 0.9905 H 0 0 0 0 0 0 2.8071 6.1731 1.1204 N 0 3 0 0 0 0 2.4663 6.7725 0.3816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 48 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03956590 > 51.3365 > 9.93173e-05 > 1 > ZINC03956590-2810 $$$$ ZINC03958508 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.5881 0.1548 -5.4144 C 0 0 0 0 0 0 -0.8429 0.7567 -4.2118 C 0 0 0 0 0 0 -0.6288 2.2954 -4.2736 C 0 0 1 0 0 0 0.0237 2.5067 -5.1235 H 0 0 0 0 0 0 -1.9789 3.0190 -4.5154 C 0 0 0 0 0 0 -1.8325 4.5432 -4.5683 C 0 0 0 0 0 0 -1.1470 5.0434 -3.2978 C 0 0 0 0 0 0 0.1972 4.3312 -3.1017 C 0 0 0 0 0 0 1.3025 2.1766 -2.6402 C 0 0 0 0 0 0 1.6989 2.5520 -1.2177 C 0 0 0 0 0 0 0.7739 2.3634 -0.1636 C 0 0 0 0 0 0 1.1320 2.6861 1.1585 C 0 0 0 0 0 0 2.4118 3.2024 1.4312 C 0 0 0 0 0 0 3.3381 3.4030 0.3848 C 0 0 0 0 0 0 2.9824 3.0816 -0.9443 C 0 0 0 0 0 0 3.8593 3.2872 -1.9839 O 0 0 0 0 0 0 5.1449 3.6867 -1.7080 C 0 0 0 0 0 0 5.6286 3.9817 -0.4822 C 0 0 0 0 0 0 4.6954 3.9373 0.6664 C 0 0 0 0 0 0 5.0058 4.3349 1.7895 O 0 0 0 0 0 0 7.0246 4.4296 -0.3339 C 0 0 0 0 0 0 7.4514 5.5979 -1.0026 C 0 0 0 0 0 0 8.7780 6.0447 -0.8650 C 0 0 0 0 0 0 9.6798 5.3221 -0.0633 C 0 0 0 0 0 0 9.2597 4.1517 0.5976 C 0 0 0 0 0 0 7.9258 3.6889 0.4686 C 0 0 0 0 0 0 7.4596 2.5336 1.0619 O 0 0 0 0 0 0 8.2732 1.9114 2.0461 C 0 0 0 0 0 0 -0.4828 1.8955 -0.4337 O 0 0 0 0 0 0 -1.5684 -0.9353 -5.3717 H 0 0 0 0 0 0 -2.6387 0.4457 -5.4378 H 0 0 0 0 0 0 -1.1322 0.4500 -6.3605 H 0 0 0 0 0 0 0.1151 0.2394 -4.1857 H 0 0 0 0 0 0 -1.3703 0.4825 -3.2963 H 0 0 0 0 0 0 -2.6944 2.7472 -3.7370 H 0 0 0 0 0 0 -2.4238 2.6991 -5.4584 H 0 0 0 0 0 0 -2.8120 5.0125 -4.6781 H 0 0 0 0 0 0 -1.2537 4.8339 -5.4470 H 0 0 0 0 0 0 -1.7923 4.8781 -2.4329 H 0 0 0 0 0 0 -0.9931 6.1224 -3.3603 H 0 0 0 0 0 0 0.6483 4.7126 -2.1847 H 0 0 0 0 0 0 0.8810 4.5936 -3.9112 H 0 0 0 0 0 0 2.0900 2.3958 -3.3618 H 0 0 0 0 0 0 1.2005 1.0945 -2.6093 H 0 0 0 0 0 0 0.4385 2.5500 1.9771 H 0 0 0 0 0 0 2.6854 3.4460 2.4498 H 0 0 0 0 0 0 5.7508 3.7250 -2.6020 H 0 0 0 0 0 0 6.7625 6.1641 -1.6119 H 0 0 0 0 0 0 9.1046 6.9432 -1.3694 H 0 0 0 0 0 0 10.6993 5.6643 0.0445 H 0 0 0 0 0 0 9.9864 3.6216 1.1939 H 0 0 0 0 0 0 7.7224 1.0873 2.4992 H 0 0 0 0 0 0 9.1822 1.4977 1.6079 H 0 0 0 0 0 0 8.5392 2.6068 2.8436 H 0 0 0 0 0 0 -0.9532 1.6527 0.3584 H 0 0 0 0 0 0 0.0361 2.8480 -3.0448 N 0 3 2 0 0 0 -0.5763 2.6479 -2.2579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 56 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 9 56 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03958508 > 3_S_56_5_2_4 > 56_R_3_9_8_57 > 46.506 > 9.76708e-05 > 1 > 3_S_56_5_2_4 > 56_R_3_9_8_57 > 3_S_56_5_2_4 > 56_R_3_9_8_57 > ZINC03958508-2811 $$$$ ZINC03958533 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 4.0147 1.3592 -4.8235 C 0 0 0 0 0 0 3.4295 0.3373 -3.8371 C 0 0 0 0 0 0 2.7141 -0.7896 -4.6007 C 0 0 0 0 0 0 4.5341 -0.1926 -2.8931 C 0 0 0 0 0 0 3.7123 -0.4284 -0.5515 C 0 0 0 0 0 0 2.4848 0.4639 -0.6757 C 0 0 0 0 0 0 1.2288 -0.1278 -0.9334 C 0 0 0 0 0 0 0.0749 0.6721 -1.0179 C 0 0 0 0 0 0 0.1759 2.0672 -0.8676 C 0 0 0 0 0 0 1.4316 2.6767 -0.6502 C 0 0 0 0 0 0 2.5882 1.8704 -0.5479 C 0 0 0 0 0 0 3.8288 2.4313 -0.3401 O 0 0 0 0 0 0 4.0326 3.7723 -0.1836 C 0 0 0 0 0 0 5.1575 4.2255 -0.0025 O 0 0 0 0 0 0 2.8294 4.6262 -0.2627 C 0 0 0 0 0 0 1.5987 4.1350 -0.5107 C 0 0 0 0 0 0 0.4580 5.0645 -0.5369 C 0 0 0 0 0 0 -0.2995 5.2210 -1.7173 C 0 0 0 0 0 0 -1.3882 6.1145 -1.7416 C 0 0 0 0 0 0 -1.7188 6.8540 -0.5893 C 0 0 0 0 0 0 -0.9599 6.7030 0.5876 C 0 0 0 0 0 0 0.1295 5.8106 0.6149 C 0 0 0 0 0 0 1.1461 -1.4768 -1.1339 O 0 0 0 0 0 0 4.9154 -2.2924 -1.6252 C 0 0 0 0 0 0 4.7205 -3.3804 -2.7045 C 0 0 0 0 0 0 5.8481 -4.4215 -2.6342 C 0 0 0 0 0 0 3.3540 -4.0762 -2.5761 C 0 0 0 0 0 0 4.7709 0.9114 -5.4701 H 0 0 0 0 0 0 3.2393 1.7752 -5.4688 H 0 0 0 0 0 0 4.4793 2.1978 -4.3024 H 0 0 0 0 0 0 2.6767 0.8743 -3.2623 H 0 0 0 0 0 0 2.1692 -1.4561 -3.9339 H 0 0 0 0 0 0 1.9798 -0.3805 -5.2969 H 0 0 0 0 0 0 3.4121 -1.3892 -5.1869 H 0 0 0 0 0 0 5.0645 0.6428 -2.4308 H 0 0 0 0 0 0 5.2842 -0.6940 -3.5071 H 0 0 0 0 0 0 4.5855 0.1077 -0.1780 H 0 0 0 0 0 0 3.4700 -1.1634 0.2181 H 0 0 0 0 0 0 -0.8964 0.2351 -1.2053 H 0 0 0 0 0 0 -0.7232 2.6641 -0.9281 H 0 0 0 0 0 0 2.9752 5.6884 -0.1254 H 0 0 0 0 0 0 -0.0468 4.6635 -2.6075 H 0 0 0 0 0 0 -1.9685 6.2382 -2.6449 H 0 0 0 0 0 0 -2.5528 7.5418 -0.6091 H 0 0 0 0 0 0 -1.2135 7.2746 1.4693 H 0 0 0 0 0 0 0.7057 5.7013 1.5227 H 0 0 0 0 0 0 0.2487 -1.7952 -1.1292 H 0 0 0 0 0 0 5.9545 -1.9575 -1.5940 H 0 0 0 0 0 0 4.7277 -2.7519 -0.6529 H 0 0 0 0 0 0 4.7768 -2.9289 -3.6957 H 0 0 0 0 0 0 5.8624 -4.9389 -1.6737 H 0 0 0 0 0 0 5.7341 -5.1801 -3.4105 H 0 0 0 0 0 0 6.8278 -3.9634 -2.7778 H 0 0 0 0 0 0 3.2275 -4.8314 -3.3539 H 0 0 0 0 0 0 3.2509 -4.5847 -1.6161 H 0 0 0 0 0 0 2.5202 -3.3825 -2.6717 H 0 0 0 0 0 0 4.0295 -1.1143 -1.8319 N 0 3 0 0 0 0 3.1364 -1.4865 -2.1357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 57 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 57 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03958533 > 32.1246 > 5.8527e-05 > 1 > ZINC03958533-2812 $$$$ ZINC03958534 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.3838 -4.7899 3.0445 C 0 0 0 0 0 0 -3.3903 -4.3858 1.5523 C 0 0 2 0 0 0 -3.8635 -3.4101 1.4416 H 0 0 0 0 0 0 -4.3033 -5.3932 0.8243 C 0 0 0 0 0 0 -4.2749 -5.2067 -0.6840 C 0 0 0 0 0 0 -2.8437 -5.4402 -1.1393 C 0 0 0 0 0 0 -1.8651 -4.4306 -0.5076 C 0 0 2 0 0 0 -2.0993 -3.4648 -0.9548 H 0 0 0 0 0 0 -1.1975 -3.1602 1.5569 C 0 0 0 0 0 0 -1.6714 -1.7413 1.1868 C 0 0 0 0 0 0 -2.5755 -1.0418 2.0245 C 0 0 0 0 0 0 -2.9780 0.2683 1.7079 C 0 0 0 0 0 0 -2.4775 0.9027 0.5596 C 0 0 0 0 0 0 -1.5632 0.2347 -0.2809 C 0 0 0 0 0 0 -1.1475 -1.0774 0.0454 C 0 0 0 0 0 0 -0.2198 -1.7293 -0.7343 O 0 0 0 0 0 0 0.3556 -1.1886 -1.8469 C 0 0 0 0 0 0 1.1592 -1.8296 -2.5153 O 0 0 0 0 0 0 -0.0660 0.1825 -2.1944 C 0 0 0 0 0 0 -0.9904 0.8616 -1.4872 C 0 0 0 0 0 0 -1.3214 2.2371 -1.8942 C 0 0 0 0 0 0 -2.6387 2.5620 -2.2826 C 0 0 0 0 0 0 -2.9522 3.8774 -2.6769 C 0 0 0 0 0 0 -1.9507 4.8678 -2.6871 C 0 0 0 0 0 0 -0.6343 4.5435 -2.3053 C 0 0 0 0 0 0 -0.3176 3.2289 -1.9108 C 0 0 0 0 0 0 -3.0624 -1.6197 3.1586 O 0 0 0 0 0 0 -0.4418 -4.8641 -0.9287 C 0 0 0 0 0 0 -2.8573 -4.0910 3.6910 H 0 0 0 0 0 0 -4.4029 -4.8418 3.4315 H 0 0 0 0 0 0 -2.9361 -5.7730 3.1963 H 0 0 0 0 0 0 -5.3302 -5.2824 1.1786 H 0 0 0 0 0 0 -4.0165 -6.4186 1.0668 H 0 0 0 0 0 0 -4.6197 -4.2096 -0.9641 H 0 0 0 0 0 0 -4.9462 -5.9199 -1.1661 H 0 0 0 0 0 0 -2.7982 -5.3658 -2.2279 H 0 0 0 0 0 0 -2.5494 -6.4644 -0.9008 H 0 0 0 0 0 0 -0.1493 -3.2613 1.2819 H 0 0 0 0 0 0 -1.1592 -3.2380 2.6419 H 0 0 0 0 0 0 -3.6673 0.8083 2.3424 H 0 0 0 0 0 0 -2.7906 1.9145 0.3440 H 0 0 0 0 0 0 0.3927 0.6293 -3.0653 H 0 0 0 0 0 0 -3.4107 1.8063 -2.2849 H 0 0 0 0 0 0 -3.9598 4.1284 -2.9766 H 0 0 0 0 0 0 -2.1911 5.8767 -2.9921 H 0 0 0 0 0 0 0.1331 5.3047 -2.3173 H 0 0 0 0 0 0 0.6952 2.9903 -1.6188 H 0 0 0 0 0 0 -3.5433 -1.0180 3.7153 H 0 0 0 0 0 0 -0.1853 -5.8488 -0.5356 H 0 0 0 0 0 0 -0.3672 -4.9279 -2.0160 H 0 0 0 0 0 0 0.3461 -4.1800 -0.6211 H 0 0 0 0 0 0 -1.9942 -4.3058 0.9892 N 0 3 0 0 0 0 -1.5470 -5.1396 1.3402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 52 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03958534 > 2_R_52_4_1_3 > 7_S_52_6_28_8 > 48.1164 > 0.000102296 > 1 > 2_R_52_4_1_3 > 7_S_52_6_28_8 > 2_R_52_4_1_3 > 7_S_52_6_28_8 > ZINC03958534-2813 $$$$ ZINC03958536 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.0235 2.4590 3.7274 C 0 0 0 0 0 0 -1.1187 1.4778 4.0665 C 0 0 1 0 0 0 -0.7658 0.8390 4.8777 H 0 0 0 0 0 0 -2.3306 2.2870 4.5790 C 0 0 0 0 0 0 -3.5205 1.3900 4.9332 C 0 0 0 0 0 0 -3.8856 0.5116 3.7323 C 0 0 0 0 0 0 -2.6770 -0.3022 3.2303 C 0 0 2 0 0 0 -3.0077 -0.7691 2.3014 H 0 0 0 0 0 0 -0.4003 -0.0758 2.2054 C 0 0 0 0 0 0 -0.8468 -0.6590 0.8674 C 0 0 0 0 0 0 -1.4338 0.1943 -0.0946 C 0 0 0 0 0 0 -1.8148 -0.3130 -1.3500 C 0 0 0 0 0 0 -1.6267 -1.6757 -1.6431 C 0 0 0 0 0 0 -1.0700 -2.5468 -0.6807 C 0 0 0 0 0 0 -0.6727 -2.0341 0.5756 C 0 0 0 0 0 0 -0.1138 -2.8540 1.5308 O 0 0 0 0 0 0 0.1271 -4.1839 1.3366 C 0 0 0 0 0 0 0.6317 -4.8725 2.2168 O 0 0 0 0 0 0 -0.2686 -4.7305 0.0223 C 0 0 0 0 0 0 -0.8608 -3.9848 -0.9318 C 0 0 0 0 0 0 -1.1860 -4.6147 -2.2218 C 0 0 0 0 0 0 -2.5268 -4.6847 -2.6565 C 0 0 0 0 0 0 -2.8363 -5.2920 -3.8892 C 0 0 0 0 0 0 -1.8085 -5.8322 -4.6865 C 0 0 0 0 0 0 -0.4705 -5.7682 -4.2510 C 0 0 0 0 0 0 -0.1579 -5.1619 -3.0186 C 0 0 0 0 0 0 -1.6553 1.5096 0.2081 O 0 0 0 0 0 0 -2.3184 -1.4555 4.1953 C 0 0 0 0 0 0 -0.1931 3.0462 2.8336 H 0 0 0 0 0 0 0.1818 3.1656 4.5440 H 0 0 0 0 0 0 0.9803 1.9558 3.5858 H 0 0 0 0 0 0 -2.6391 3.0170 3.8281 H 0 0 0 0 0 0 -2.0489 2.8667 5.4604 H 0 0 0 0 0 0 -4.3767 2.0013 5.2240 H 0 0 0 0 0 0 -3.2828 0.7724 5.8008 H 0 0 0 0 0 0 -4.2642 1.1429 2.9260 H 0 0 0 0 0 0 -4.7099 -0.1541 3.9959 H 0 0 0 0 0 0 0.0751 -0.8103 2.8545 H 0 0 0 0 0 0 0.3813 0.6350 1.9431 H 0 0 0 0 0 0 -2.2577 0.3264 -2.1014 H 0 0 0 0 0 0 -1.9165 -2.0441 -2.6172 H 0 0 0 0 0 0 -0.0745 -5.7801 -0.1476 H 0 0 0 0 0 0 -3.3215 -4.2805 -2.0465 H 0 0 0 0 0 0 -3.8626 -5.3494 -4.2232 H 0 0 0 0 0 0 -2.0467 -6.3009 -5.6312 H 0 0 0 0 0 0 0.3159 -6.1872 -4.8629 H 0 0 0 0 0 0 0.8717 -5.1175 -2.6931 H 0 0 0 0 0 0 -1.8924 2.0250 -0.5574 H 0 0 0 0 0 0 -1.9571 -1.1057 5.1620 H 0 0 0 0 0 0 -3.1950 -2.0743 4.3929 H 0 0 0 0 0 0 -1.5638 -2.1244 3.7817 H 0 0 0 0 0 0 -1.5216 0.6027 2.9157 N 0 3 0 0 0 0 -1.8641 1.2325 2.1951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 52 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03958536 > 2_S_52_4_1_3 > 7_S_52_6_28_8 > 42.2605 > 9.6537e-05 > 1 > 2_S_52_4_1_3 > 7_S_52_6_28_8 > 2_S_52_4_1_3 > 7_S_52_6_28_8 > ZINC03958536-2814 $$$$ ZINC03958537 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.4926 3.6794 1.6519 C 0 0 0 0 0 0 -0.8067 2.8746 1.4200 C 0 0 2 0 0 0 -1.2827 3.3027 0.5364 H 0 0 0 0 0 0 -1.8112 3.0702 2.5722 C 0 0 0 0 0 0 -1.3576 2.3505 3.8472 C 0 0 0 0 0 0 -1.0972 0.8702 3.5500 C 0 0 0 0 0 0 -0.1066 0.6669 2.3813 C 0 0 1 0 0 0 0.8656 1.0632 2.6784 H 0 0 0 0 0 0 0.1671 1.1301 -0.0947 C 0 0 0 0 0 0 -0.5853 1.6122 -1.3339 C 0 0 0 0 0 0 -0.0449 2.6117 -2.1747 C 0 0 0 0 0 0 -0.7379 3.0060 -3.3347 C 0 0 0 0 0 0 -1.9738 2.4146 -3.6554 C 0 0 0 0 0 0 -2.5383 1.4339 -2.8109 C 0 0 0 0 0 0 -1.8364 1.0324 -1.6529 C 0 0 0 0 0 0 -2.3549 0.0853 -0.7973 O 0 0 0 0 0 0 -3.5419 -0.5521 -1.0129 C 0 0 0 0 0 0 -3.9647 -1.3736 -0.2074 O 0 0 0 0 0 0 -4.2736 -0.1694 -2.2385 C 0 0 0 0 0 0 -3.8348 0.7855 -3.0838 C 0 0 0 0 0 0 -4.6177 1.0709 -4.2971 C 0 0 0 0 0 0 -5.1614 2.3571 -4.5018 C 0 0 0 0 0 0 -5.9151 2.6263 -5.6609 C 0 0 0 0 0 0 -6.1295 1.6115 -6.6138 C 0 0 0 0 0 0 -5.5924 0.3258 -6.4078 C 0 0 0 0 0 0 -4.8385 0.0534 -5.2497 C 0 0 0 0 0 0 1.1460 3.2000 -1.8669 O 0 0 0 0 0 0 0.0674 -0.8486 2.1452 C 0 0 0 0 0 0 1.1557 3.6553 0.7878 H 0 0 0 0 0 0 0.2627 4.7315 1.8273 H 0 0 0 0 0 0 1.0617 3.3348 2.5147 H 0 0 0 0 0 0 -2.7922 2.6942 2.2753 H 0 0 0 0 0 0 -1.9536 4.1332 2.7767 H 0 0 0 0 0 0 -2.1197 2.4475 4.6226 H 0 0 0 0 0 0 -0.4580 2.8177 4.2509 H 0 0 0 0 0 0 -2.0451 0.3754 3.3279 H 0 0 0 0 0 0 -0.7159 0.3888 4.4528 H 0 0 0 0 0 0 0.2911 0.0599 -0.2485 H 0 0 0 0 0 0 1.1792 1.5302 -0.0413 H 0 0 0 0 0 0 -0.3329 3.7611 -3.9945 H 0 0 0 0 0 0 -2.4807 2.7241 -4.5585 H 0 0 0 0 0 0 -5.2049 -0.6832 -2.4325 H 0 0 0 0 0 0 -5.0083 3.1390 -3.7723 H 0 0 0 0 0 0 -6.3340 3.6100 -5.8195 H 0 0 0 0 0 0 -6.7098 1.8180 -7.5023 H 0 0 0 0 0 0 -5.7611 -0.4518 -7.1395 H 0 0 0 0 0 0 -4.4299 -0.9361 -5.1018 H 0 0 0 0 0 0 1.4772 3.7815 -2.5411 H 0 0 0 0 0 0 0.9182 -1.0792 1.5036 H 0 0 0 0 0 0 0.2622 -1.3665 3.0860 H 0 0 0 0 0 0 -0.8257 -1.3020 1.7113 H 0 0 0 0 0 0 -0.5781 1.4134 1.1678 N 0 3 0 0 0 0 -1.4974 1.0328 0.9851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 52 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03958537 > 2_R_52_4_1_3 > 7_R_52_6_28_8 > 44.6277 > 6.03594e-05 > 1 > 2_R_52_4_1_3 > 7_R_52_6_28_8 > 2_R_52_4_1_3 > 7_R_52_6_28_8 > ZINC03958537-2815 $$$$ ZINC03958538 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.4418 -4.8641 -0.9287 C 0 0 0 0 0 0 -1.8651 -4.4306 -0.5076 C 0 0 1 0 0 0 -2.0993 -3.4648 -0.9548 H 0 0 0 0 0 0 -2.8437 -5.4402 -1.1393 C 0 0 0 0 0 0 -4.2749 -5.2067 -0.6840 C 0 0 0 0 0 0 -4.3033 -5.3932 0.8243 C 0 0 0 0 0 0 -3.3903 -4.3858 1.5523 C 0 0 1 0 0 0 -3.8635 -3.4101 1.4416 H 0 0 0 0 0 0 -1.1975 -3.1602 1.5569 C 0 0 0 0 0 0 -1.6714 -1.7413 1.1868 C 0 0 0 0 0 0 -2.5755 -1.0418 2.0245 C 0 0 0 0 0 0 -2.9780 0.2683 1.7079 C 0 0 0 0 0 0 -2.4775 0.9027 0.5596 C 0 0 0 0 0 0 -1.5632 0.2347 -0.2809 C 0 0 0 0 0 0 -1.1476 -1.0774 0.0455 C 0 0 0 0 0 0 -0.2198 -1.7293 -0.7343 O 0 0 0 0 0 0 0.3556 -1.1886 -1.8469 C 0 0 0 0 0 0 1.1592 -1.8296 -2.5153 O 0 0 0 0 0 0 -0.0660 0.1825 -2.1944 C 0 0 0 0 0 0 -0.9904 0.8616 -1.4872 C 0 0 0 0 0 0 -1.3214 2.2371 -1.8942 C 0 0 0 0 0 0 -2.6387 2.5620 -2.2826 C 0 0 0 0 0 0 -2.9522 3.8774 -2.6769 C 0 0 0 0 0 0 -1.9507 4.8677 -2.6871 C 0 0 0 0 0 0 -0.6342 4.5435 -2.3053 C 0 0 0 0 0 0 -0.3176 3.2289 -1.9108 C 0 0 0 0 0 0 -3.0624 -1.6197 3.1586 O 0 0 0 0 0 0 -3.3838 -4.7899 3.0445 C 0 0 0 0 0 0 -0.1853 -5.8488 -0.5356 H 0 0 0 0 0 0 -0.3672 -4.9279 -2.0160 H 0 0 0 0 0 0 0.3461 -4.1800 -0.6211 H 0 0 0 0 0 0 -2.7982 -5.3658 -2.2278 H 0 0 0 0 0 0 -2.5494 -6.4644 -0.9008 H 0 0 0 0 0 0 -4.6197 -4.2096 -0.9640 H 0 0 0 0 0 0 -4.9463 -5.9199 -1.1661 H 0 0 0 0 0 0 -5.3302 -5.2824 1.1786 H 0 0 0 0 0 0 -4.0165 -6.4185 1.0668 H 0 0 0 0 0 0 -0.1493 -3.2613 1.2819 H 0 0 0 0 0 0 -1.1592 -3.2380 2.6419 H 0 0 0 0 0 0 -3.6673 0.8084 2.3424 H 0 0 0 0 0 0 -2.7906 1.9145 0.3440 H 0 0 0 0 0 0 0.3927 0.6293 -3.0653 H 0 0 0 0 0 0 -3.4107 1.8063 -2.2849 H 0 0 0 0 0 0 -3.9598 4.1284 -2.9766 H 0 0 0 0 0 0 -2.1911 5.8767 -2.9921 H 0 0 0 0 0 0 0.1331 5.3047 -2.3173 H 0 0 0 0 0 0 0.6952 2.9903 -1.6188 H 0 0 0 0 0 0 -3.5433 -1.0180 3.7153 H 0 0 0 0 0 0 -2.8574 -4.0910 3.6910 H 0 0 0 0 0 0 -4.4029 -4.8418 3.4315 H 0 0 0 0 0 0 -2.9362 -5.7730 3.1963 H 0 0 0 0 0 0 -1.9942 -4.3057 0.9893 N 0 3 0 0 0 0 -1.5470 -5.1396 1.3402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 52 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03958538 > 2_S_52_4_1_3 > 7_R_52_6_28_8 > 48.1164 > 0.000102338 > 1 > 2_S_52_4_1_3 > 7_R_52_6_28_8 > 2_S_52_4_1_3 > 7_R_52_6_28_8 > ZINC03958538-2816 $$$$ ZINC03958541 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.9672 3.5331 -2.1719 C 0 0 0 0 0 0 3.3466 2.5939 0.0850 C 0 0 0 0 0 0 2.0969 1.7205 0.1259 C 0 0 0 0 0 0 0.8198 2.2896 0.3305 C 0 0 0 0 0 0 -0.3172 1.4623 0.3950 C 0 0 0 0 0 0 -0.1851 0.0687 0.2504 C 0 0 0 0 0 0 1.0838 -0.5120 0.0331 C 0 0 0 0 0 0 2.2212 0.3219 -0.0446 C 0 0 0 0 0 0 3.4660 -0.1932 -0.3313 O 0 0 0 0 0 0 3.6865 -1.5130 -0.6020 C 0 0 0 0 0 0 4.7977 -1.9065 -0.9381 O 0 0 0 0 0 0 2.5155 -2.4069 -0.4819 C 0 0 0 0 0 0 1.2850 -1.9613 -0.1549 C 0 0 0 0 0 0 0.1740 -2.9255 -0.0872 C 0 0 0 0 0 0 -0.5553 -3.0790 1.1113 C 0 0 0 0 0 0 -1.6130 -4.0067 1.1785 C 0 0 0 0 0 0 -1.9407 -4.7850 0.0514 C 0 0 0 0 0 0 -1.2092 -4.6386 -1.1433 C 0 0 0 0 0 0 -0.1507 -3.7118 -1.2136 C 0 0 0 0 0 0 0.6830 3.6426 0.4385 O 0 0 0 0 0 0 5.3089 3.1385 -1.3419 C 0 0 0 0 0 0 5.5438 4.6401 -1.0477 C 0 0 0 0 0 0 7.0451 4.9727 -1.0380 C 0 0 0 0 0 0 7.7195 4.5549 -2.3546 C 0 0 0 0 0 0 7.4838 3.0664 -2.6569 C 0 0 0 0 0 0 5.9836 2.7287 -2.6705 C 0 0 0 0 0 0 2.8122 4.5381 -1.7765 H 0 0 0 0 0 0 3.3516 3.6242 -3.1871 H 0 0 0 0 0 0 1.9864 3.0626 -2.2506 H 0 0 0 0 0 0 3.1640 3.5750 0.5252 H 0 0 0 0 0 0 4.0880 2.1217 0.7316 H 0 0 0 0 0 0 -1.3024 1.8812 0.5479 H 0 0 0 0 0 0 -1.0733 -0.5462 0.2921 H 0 0 0 0 0 0 2.6858 -3.4603 -0.6554 H 0 0 0 0 0 0 -0.3046 -2.4929 1.9838 H 0 0 0 0 0 0 -2.1712 -4.1270 2.0963 H 0 0 0 0 0 0 -2.7507 -5.4990 0.1047 H 0 0 0 0 0 0 -1.4602 -5.2408 -2.0051 H 0 0 0 0 0 0 0.4037 -3.6082 -2.1351 H 0 0 0 0 0 0 -0.1897 3.9230 0.6891 H 0 0 0 0 0 0 5.8256 2.5690 -0.5662 H 0 0 0 0 0 0 5.0609 5.2646 -1.8006 H 0 0 0 0 0 0 5.1127 4.9221 -0.0863 H 0 0 0 0 0 0 7.5336 4.4693 -0.2018 H 0 0 0 0 0 0 7.1901 6.0418 -0.8735 H 0 0 0 0 0 0 8.7910 4.7571 -2.3026 H 0 0 0 0 0 0 7.3381 5.1644 -3.1758 H 0 0 0 0 0 0 7.9969 2.4561 -1.9115 H 0 0 0 0 0 0 7.9334 2.8098 -3.6177 H 0 0 0 0 0 0 5.8623 1.6586 -2.8483 H 0 0 0 0 0 0 5.5270 3.2385 -3.5192 H 0 0 0 0 0 0 3.8715 2.7370 -1.2986 N 0 3 2 0 0 0 3.8622 1.7926 -1.6607 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 52 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03958541 > 52_R_21_2_1_53 > 36.678 > 8.13017e-05 > 1 > 52_R_21_2_1_53 > 52_R_21_2_1_53 > ZINC03958541-2817 $$$$ ZINC03958553 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.1330 2.5019 -0.8540 C 0 0 0 0 0 0 -0.5266 1.2178 -0.1083 C 0 0 0 0 0 0 -0.0558 1.2288 2.3412 C 0 0 0 0 0 0 1.1185 2.1938 2.2807 C 0 0 0 0 0 0 2.3901 1.7674 1.8324 C 0 0 0 0 0 0 3.4640 2.6768 1.7906 C 0 0 0 0 0 0 3.2691 4.0138 2.1840 C 0 0 0 0 0 0 1.9987 4.4510 2.6177 C 0 0 0 0 0 0 0.9218 3.5388 2.6683 C 0 0 0 0 0 0 -0.3339 3.9318 3.0715 O 0 0 0 0 0 0 -0.5451 5.2469 3.4100 C 0 0 0 0 0 0 0.3862 6.2242 3.3808 C 0 0 0 0 0 0 1.7756 5.8643 3.0164 C 0 0 0 0 0 0 2.7002 6.6759 3.0466 O 0 0 0 0 0 0 0.0201 7.5916 3.7846 C 0 0 0 0 0 0 -0.3955 7.8345 5.1119 C 0 0 0 0 0 0 -0.7361 9.1382 5.5156 C 0 0 0 0 0 0 -0.6649 10.1975 4.5928 C 0 0 0 0 0 0 -0.2571 9.9563 3.2665 C 0 0 0 0 0 0 0.0899 8.6480 2.8453 C 0 0 0 0 0 0 0.4663 8.3382 1.5545 O 0 0 0 0 0 0 0.8307 9.4086 0.6942 C 0 0 0 0 0 0 2.5776 0.4804 1.4208 O 0 0 0 0 0 0 -2.4031 0.9779 1.5637 C 0 0 0 0 0 0 -2.5016 -0.5660 1.4750 C 0 0 0 0 0 0 -3.9109 -1.0536 1.8500 C 0 0 0 0 0 0 -4.9880 -0.3738 0.9901 C 0 0 0 0 0 0 -4.8968 1.1571 1.0880 C 0 0 0 0 0 0 -3.4948 1.6591 0.7056 C 0 0 0 0 0 0 0.6730 3.0400 -0.3541 H 0 0 0 0 0 0 0.2198 2.2662 -1.8593 H 0 0 0 0 0 0 -0.9783 3.1830 -0.9610 H 0 0 0 0 0 0 -1.2701 0.7000 -0.7131 H 0 0 0 0 0 0 0.3245 0.5360 -0.0656 H 0 0 0 0 0 0 -0.5165 1.3493 3.3229 H 0 0 0 0 0 0 0.2744 0.1902 2.3002 H 0 0 0 0 0 0 4.4440 2.3681 1.4532 H 0 0 0 0 0 0 4.0978 4.7090 2.1465 H 0 0 0 0 0 0 -1.5717 5.4277 3.6956 H 0 0 0 0 0 0 -0.4408 7.0283 5.8295 H 0 0 0 0 0 0 -1.0461 9.3288 6.5335 H 0 0 0 0 0 0 -0.9245 11.2001 4.9022 H 0 0 0 0 0 0 -0.2257 10.7951 2.5880 H 0 0 0 0 0 0 -0.0334 10.0194 0.4304 H 0 0 0 0 0 0 1.5973 10.0414 1.1443 H 0 0 0 0 0 0 1.2412 9.0034 -0.2306 H 0 0 0 0 0 0 3.4872 0.2639 1.2526 H 0 0 0 0 0 0 -2.6278 1.2555 2.5958 H 0 0 0 0 0 0 -2.2724 -0.9208 0.4698 H 0 0 0 0 0 0 -1.7795 -1.0423 2.1392 H 0 0 0 0 0 0 -4.1063 -0.8536 2.9049 H 0 0 0 0 0 0 -3.9748 -2.1368 1.7314 H 0 0 0 0 0 0 -5.9785 -0.7066 1.3062 H 0 0 0 0 0 0 -4.8838 -0.6861 -0.0505 H 0 0 0 0 0 0 -5.1433 1.4736 2.1030 H 0 0 0 0 0 0 -5.6467 1.6129 0.4390 H 0 0 0 0 0 0 -3.4585 2.7426 0.8306 H 0 0 0 0 0 0 -3.3416 1.4681 -0.3570 H 0 0 0 0 0 0 -1.0409 1.5097 1.2624 N 0 3 2 0 0 0 -1.1486 2.5138 1.3040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 59 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 59 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03958553 > 59_R_24_3_2_60 > 50.068 > 9.97437e-05 > 1 > 59_R_24_3_2_60 > 59_R_24_3_2_60 > ZINC03958553-2818 $$$$ ZINC03958554 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.7663 -0.4135 2.8206 C 0 0 0 0 0 0 -0.8593 -0.1828 0.3551 C 0 0 0 0 0 0 -0.6997 1.3316 0.3241 C 0 0 0 0 0 0 0.5953 1.9005 0.3740 C 0 0 0 0 0 0 0.7576 3.2975 0.3239 C 0 0 0 0 0 0 -0.3716 4.1308 0.2290 C 0 0 0 0 0 0 -1.6681 3.5735 0.1879 C 0 0 0 0 0 0 -1.8359 2.1714 0.2392 C 0 0 0 0 0 0 -3.0895 1.6054 0.2194 O 0 0 0 0 0 0 -4.1857 2.4088 0.0169 C 0 0 0 0 0 0 -4.1622 3.7544 -0.0940 C 0 0 0 0 0 0 -2.8647 4.4468 0.0759 C 0 0 0 0 0 0 -2.7701 5.6726 0.1419 O 0 0 0 0 0 0 -5.4219 4.4963 -0.2790 C 0 0 0 0 0 0 -6.4348 4.3952 0.6999 C 0 0 0 0 0 0 -7.6400 5.1036 0.5438 C 0 0 0 0 0 0 -7.8356 5.9092 -0.5923 C 0 0 0 0 0 0 -6.8311 6.0049 -1.5747 C 0 0 0 0 0 0 -5.6111 5.2970 -1.4313 C 0 0 0 0 0 0 -4.6013 5.3214 -2.3713 O 0 0 0 0 0 0 -4.6752 6.2897 -3.4079 C 0 0 0 0 0 0 1.6924 1.0934 0.5027 O 0 0 0 0 0 0 0.2025 -2.2086 1.3410 C 0 0 0 0 0 0 -1.0006 -3.1622 1.5379 C 0 0 0 0 0 0 -0.5975 -4.6223 1.2722 C 0 0 0 0 0 0 0.5919 -5.0437 2.1501 C 0 0 0 0 0 0 1.7878 -4.0956 1.9660 C 0 0 0 0 0 0 1.3892 -2.6347 2.2345 C 0 0 0 0 0 0 -1.7805 -0.8066 2.9007 H 0 0 0 0 0 0 -0.1888 -0.7890 3.6645 H 0 0 0 0 0 0 -0.8267 0.6688 2.9425 H 0 0 0 0 0 0 -1.9065 -0.4860 0.3671 H 0 0 0 0 0 0 -0.4410 -0.5553 -0.5812 H 0 0 0 0 0 0 1.7388 3.7507 0.3620 H 0 0 0 0 0 0 -0.2431 5.2048 0.1869 H 0 0 0 0 0 0 -5.0947 1.8300 -0.0630 H 0 0 0 0 0 0 -6.2884 3.7867 1.5802 H 0 0 0 0 0 0 -8.4133 5.0340 1.2958 H 0 0 0 0 0 0 -8.7605 6.4550 -0.7137 H 0 0 0 0 0 0 -7.0264 6.6255 -2.4358 H 0 0 0 0 0 0 -5.5048 6.0852 -4.0857 H 0 0 0 0 0 0 -4.7755 7.2992 -3.0063 H 0 0 0 0 0 0 -3.7569 6.2595 -3.9943 H 0 0 0 0 0 0 2.5048 1.5684 0.3528 H 0 0 0 0 0 0 0.5516 -2.3296 0.3133 H 0 0 0 0 0 0 -1.3876 -3.0941 2.5555 H 0 0 0 0 0 0 -1.8230 -2.8956 0.8730 H 0 0 0 0 0 0 -0.3387 -4.7523 0.2199 H 0 0 0 0 0 0 -1.4451 -5.2840 1.4589 H 0 0 0 0 0 0 0.8885 -6.0657 1.9069 H 0 0 0 0 0 0 0.2904 -5.0597 3.1990 H 0 0 0 0 0 0 2.1809 -4.1953 0.9528 H 0 0 0 0 0 0 2.5981 -4.3909 2.6348 H 0 0 0 0 0 0 2.2519 -1.9901 2.0576 H 0 0 0 0 0 0 1.1412 -2.5385 3.2918 H 0 0 0 0 0 0 -0.1438 -0.7680 1.5170 N 0 3 2 0 0 0 0.7424 -0.2679 1.4683 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 56 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 56 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03958554 > 56_R_23_2_1_57 > 41.0003 > 7.49114e-05 > 1 > 56_R_23_2_1_57 > 56_R_23_2_1_57 > ZINC03958554-2819 $$$$ ZINC03959139 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.7354 1.9235 -0.9481 C 0 0 0 0 0 0 0.0094 1.9667 0.2720 O 0 0 0 0 0 0 -0.4474 3.1879 0.7170 C 0 0 0 0 0 0 -0.2587 4.4083 0.0268 C 0 0 0 0 0 0 -0.7613 5.6118 0.5556 C 0 0 0 0 0 0 -1.4633 5.6228 1.7852 C 0 0 0 0 0 0 -1.6535 4.4068 2.4771 C 0 0 0 0 0 0 -1.1457 3.1999 1.9397 C 0 0 0 0 0 0 -2.3652 4.4962 3.7020 N 0 0 0 0 0 0 -2.7060 3.5004 4.5945 C 0 0 0 0 0 0 -2.4725 2.2970 4.5224 O 0 0 0 0 0 0 -3.3981 4.0647 5.6015 O 0 0 0 0 0 0 -3.8391 3.2786 6.6996 C 0 0 0 0 0 0 -3.9863 4.1714 7.9529 C 0 0 0 0 0 0 -5.3930 4.7874 8.1772 C 0 0 1 0 0 0 -5.4001 5.1903 9.1909 H 0 0 0 0 0 0 -5.7472 5.9851 7.2633 C 0 0 0 0 0 0 -6.0820 5.6023 5.8064 C 0 0 0 0 0 0 -6.8820 4.2892 5.6843 C 0 0 0 0 0 0 -6.4649 3.1899 6.6899 C 0 0 1 0 0 0 -7.2475 2.4304 6.6368 H 0 0 0 0 0 0 -5.1258 2.4730 6.3807 C 0 0 0 0 0 0 -6.5307 2.7534 9.1525 C 0 0 0 0 0 0 -6.9339 3.4002 10.4630 C 0 0 0 0 0 0 -5.9632 3.6705 11.4526 C 0 0 0 0 0 0 -6.3392 4.2913 12.6590 C 0 0 0 0 0 0 -7.6843 4.6396 12.8832 C 0 0 0 0 0 0 -8.6565 4.3629 11.9036 C 0 0 0 0 0 0 -8.2842 3.7427 10.6955 C 0 0 0 0 0 0 -1.9865 6.7634 2.3640 O 0 0 0 0 0 0 -1.7748 8.0050 1.7064 C 0 0 0 0 0 0 1.0321 0.8951 -1.1538 H 0 0 0 0 0 0 1.6449 2.5234 -0.8927 H 0 0 0 0 0 0 0.1269 2.2644 -1.7867 H 0 0 0 0 0 0 0.2697 4.4489 -0.9134 H 0 0 0 0 0 0 -0.5924 6.5160 -0.0081 H 0 0 0 0 0 0 -1.2739 2.2562 2.4457 H 0 0 0 0 0 0 -2.6517 5.4281 3.9586 H 0 0 0 0 0 0 -3.0390 2.5668 6.9144 H 0 0 0 0 0 0 -3.7372 3.5617 8.8220 H 0 0 0 0 0 0 -3.2259 4.9545 7.9453 H 0 0 0 0 0 0 -6.6129 6.4980 7.6867 H 0 0 0 0 0 0 -4.9437 6.7242 7.2758 H 0 0 0 0 0 0 -5.1770 5.5509 5.2087 H 0 0 0 0 0 0 -6.6457 6.4129 5.3408 H 0 0 0 0 0 0 -6.8194 3.9129 4.6611 H 0 0 0 0 0 0 -7.9375 4.5200 5.8399 H 0 0 0 0 0 0 -5.1155 2.1248 5.3463 H 0 0 0 0 0 0 -5.0861 1.5562 6.9702 H 0 0 0 0 0 0 -7.2785 1.9946 8.9148 H 0 0 0 0 0 0 -5.5856 2.2211 9.2671 H 0 0 0 0 0 0 -4.9256 3.4042 11.3051 H 0 0 0 0 0 0 -5.5987 4.4962 13.4204 H 0 0 0 0 0 0 -7.9727 5.1107 13.8133 H 0 0 0 0 0 0 -9.6904 4.6216 12.0883 H 0 0 0 0 0 0 -9.0513 3.5282 9.9645 H 0 0 0 0 0 0 -0.7116 8.2301 1.6105 H 0 0 0 0 0 0 -2.2379 8.0177 0.7188 H 0 0 0 0 0 0 -2.2279 8.8051 2.2916 H 0 0 0 0 0 0 -6.4634 3.7609 8.0598 N 0 3 0 0 0 0 -7.3316 4.2704 8.1499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 60 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 60 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 60 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03959139 > 15_R_60_14_17_16 > 20_S_60_22_19_21 > 49.1276 > 7.69425e-05 > 1 > 15_R_60_14_17_16 > 20_S_60_22_19_21 > 15_R_60_14_17_16 > 20_S_60_22_19_21 > ZINC03959139-2820 $$$$ ZINC03959146 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.2214 7.5519 -0.3667 C 0 0 0 0 0 0 -0.4101 7.0930 0.8200 O 0 0 0 0 0 0 -0.5146 5.7339 1.0201 C 0 0 0 0 0 0 -0.0231 4.7569 0.1227 C 0 0 0 0 0 0 -0.1726 3.3870 0.4082 C 0 0 0 0 0 0 -0.8164 2.9628 1.5958 C 0 0 0 0 0 0 -1.3093 3.9348 2.4937 C 0 0 0 0 0 0 -1.1547 5.3110 2.2007 C 0 0 0 0 0 0 -1.9418 3.4354 3.6626 N 0 0 0 0 0 0 -2.5386 4.1228 4.6998 C 0 0 0 0 0 0 -2.6445 5.3376 4.8503 O 0 0 0 0 0 0 -3.0030 3.2226 5.5865 O 0 0 0 0 0 0 -3.7083 3.6664 6.7373 C 0 0 0 0 0 0 -4.6790 2.5542 7.2018 C 0 0 0 0 0 0 -5.2069 2.8203 8.6330 C 0 0 2 0 0 0 -5.9098 2.0329 8.9123 H 0 0 0 0 0 0 -5.8406 4.2209 8.7560 C 0 0 0 0 0 0 -4.6671 5.1403 9.1479 C 0 0 0 0 0 0 -3.4510 4.1959 9.2312 C 0 0 2 0 0 0 -2.7353 4.5249 9.9861 H 0 0 0 0 0 0 -2.7292 4.0766 7.8686 C 0 0 0 0 0 0 -4.3436 2.6185 10.9680 C 0 0 0 0 0 0 -3.0648 2.3983 11.7513 C 0 0 0 0 0 0 -2.4012 1.1533 11.6841 C 0 0 0 0 0 0 -1.2017 0.9541 12.3941 C 0 0 0 0 0 0 -0.6631 1.9941 13.1749 C 0 0 0 0 0 0 -1.3263 3.2331 13.2517 C 0 0 0 0 0 0 -2.5263 3.4359 12.5437 C 0 0 0 0 0 0 -0.9981 1.6377 1.9427 O 0 0 0 0 0 0 -0.5259 0.6401 1.0480 C 0 0 0 0 0 0 -0.3094 7.2136 -1.2576 H 0 0 0 0 0 0 0.2193 8.6418 -0.3768 H 0 0 0 0 0 0 1.2606 7.2244 -0.4178 H 0 0 0 0 0 0 0.4745 5.0324 -0.7946 H 0 0 0 0 0 0 0.2192 2.6803 -0.3065 H 0 0 0 0 0 0 -1.5195 6.0764 2.8670 H 0 0 0 0 0 0 -1.9696 2.4298 3.7341 H 0 0 0 0 0 0 -4.3159 4.5337 6.4713 H 0 0 0 0 0 0 -5.5092 2.4805 6.4969 H 0 0 0 0 0 0 -4.1760 1.5859 7.1704 H 0 0 0 0 0 0 -6.3331 4.5404 7.8353 H 0 0 0 0 0 0 -6.6002 4.2331 9.5398 H 0 0 0 0 0 0 -4.8623 5.6048 10.1162 H 0 0 0 0 0 0 -4.5150 5.9533 8.4347 H 0 0 0 0 0 0 -1.9197 3.3483 7.9442 H 0 0 0 0 0 0 -2.2514 5.0246 7.6128 H 0 0 0 0 0 0 -4.9222 3.4351 11.4033 H 0 0 0 0 0 0 -4.9562 1.7203 11.0640 H 0 0 0 0 0 0 -2.8016 0.3351 11.1019 H 0 0 0 0 0 0 -0.6930 0.0004 12.3497 H 0 0 0 0 0 0 0.2556 1.8381 13.7241 H 0 0 0 0 0 0 -0.9132 4.0250 13.8620 H 0 0 0 0 0 0 -3.0231 4.3930 12.6238 H 0 0 0 0 0 0 -0.7493 -0.3455 1.4563 H 0 0 0 0 0 0 0.5549 0.7029 0.9144 H 0 0 0 0 0 0 -1.0156 0.7115 0.0757 H 0 0 0 0 0 0 -4.0373 2.8713 9.5366 N 0 3 0 0 0 0 -3.3746 2.1538 9.2758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 57 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 57 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 57 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03959146 > 15_S_57_14_17_16 > 19_R_57_21_18_20 > 53.6391 > 8.37215e-05 > 1 > 15_S_57_14_17_16 > 19_R_57_21_18_20 > 15_S_57_14_17_16 > 19_R_57_21_18_20 > ZINC03959146-2821 $$$$ ZINC03960001 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.6542 4.2386 1.4206 C 0 0 0 0 0 0 1.1989 3.7291 0.0717 C 0 0 0 0 0 0 2.6132 4.3201 -0.1158 C 0 0 0 0 0 0 0.3140 4.2638 -1.0718 C 0 0 0 0 0 0 1.1838 2.1887 0.0593 C 0 0 0 0 0 0 -0.0444 1.5051 0.2143 C 0 0 0 0 0 0 -0.0993 0.0991 0.2137 C 0 0 0 0 0 0 1.0811 -0.6539 0.0516 C 0 0 0 0 0 0 2.3144 0.0135 -0.0934 C 0 0 0 0 0 0 2.3639 1.4204 -0.0913 C 0 0 0 0 0 0 1.0279 -2.1683 0.0221 C 0 0 0 0 0 0 -0.0730 -2.3740 -2.1963 C 0 0 0 0 0 0 0.0983 -2.8516 -3.6513 C 0 0 0 0 0 0 0.4350 -4.3522 -3.7347 C 0 0 0 0 0 0 1.6903 -4.6090 -2.8636 C 0 0 0 0 0 0 1.4921 -4.1157 -1.4181 C 0 0 0 0 0 0 0.6048 -4.7747 -5.2107 C 0 0 0 0 0 0 0.7482 -6.2859 -5.3448 C 0 0 0 0 0 0 1.4946 -6.7631 -6.1961 O 0 0 0 0 0 0 -0.0585 -7.0679 -4.3820 C 0 0 0 0 0 0 -0.1389 -8.4728 -4.4939 C 0 0 0 0 0 0 -0.9289 -9.2095 -3.5908 C 0 0 0 0 0 0 -1.6419 -8.5438 -2.5760 C 0 0 0 0 0 0 -1.5556 -7.1435 -2.4548 C 0 0 0 0 0 0 -0.7537 -6.3988 -3.3428 C 0 0 0 0 0 0 -0.6855 -5.0319 -3.1673 O 0 0 0 0 0 0 1.2504 3.8638 2.2534 H 0 0 0 0 0 0 0.6727 5.3280 1.4717 H 0 0 0 0 0 0 -0.3770 3.9313 1.5937 H 0 0 0 0 0 0 3.0541 4.0235 -1.0681 H 0 0 0 0 0 0 2.5896 5.4107 -0.1058 H 0 0 0 0 0 0 3.2894 4.0142 0.6835 H 0 0 0 0 0 0 -0.7270 3.9590 -0.9670 H 0 0 0 0 0 0 0.3220 5.3541 -1.1033 H 0 0 0 0 0 0 0.6640 3.9079 -2.0413 H 0 0 0 0 0 0 -0.9610 2.0633 0.3430 H 0 0 0 0 0 0 -1.0575 -0.3849 0.3426 H 0 0 0 0 0 0 3.2391 -0.5364 -0.1978 H 0 0 0 0 0 0 3.3293 1.8917 -0.2000 H 0 0 0 0 0 0 1.8589 -2.5411 0.6242 H 0 0 0 0 0 0 0.1149 -2.5308 0.4989 H 0 0 0 0 0 0 -0.9513 -2.8463 -1.7519 H 0 0 0 0 0 0 -0.2705 -1.3012 -2.2058 H 0 0 0 0 0 0 0.8783 -2.2669 -4.1424 H 0 0 0 0 0 0 -0.8199 -2.6485 -4.2061 H 0 0 0 0 0 0 2.5555 -4.1148 -3.3091 H 0 0 0 0 0 0 1.9407 -5.6710 -2.8386 H 0 0 0 0 0 0 2.4106 -4.2876 -0.8541 H 0 0 0 0 0 0 0.7131 -4.7060 -0.9307 H 0 0 0 0 0 0 -0.2643 -4.4745 -5.7965 H 0 0 0 0 0 0 1.4744 -4.2949 -5.6600 H 0 0 0 0 0 0 0.3950 -8.9882 -5.2814 H 0 0 0 0 0 0 -0.9965 -10.2848 -3.6845 H 0 0 0 0 0 0 -2.2578 -9.1105 -1.8918 H 0 0 0 0 0 0 -2.1087 -6.6436 -1.6732 H 0 0 0 0 0 0 1.1300 -2.6742 -1.3704 N 0 3 0 0 0 0 1.8970 -2.1576 -1.7784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 56 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03960001 > 33.3293 > 6.21063e-05 > 1 > ZINC03960001-2822 $$$$ ZINC03960584 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.2043 7.0189 2.8386 C 0 0 0 0 0 0 -1.6349 6.3470 3.9980 C 0 0 0 0 0 0 -2.1084 5.0233 3.9102 C 0 0 0 0 0 0 -2.1587 4.3595 2.6668 C 0 0 0 0 0 0 -1.7310 5.0402 1.4994 C 0 0 0 0 0 0 -1.2510 6.3652 1.5919 C 0 0 0 0 0 0 -1.7546 4.2678 -0.1265 S 0 0 0 0 0 0 -1.2246 5.2246 -1.1116 O 0 0 0 0 0 0 -3.0589 3.6250 -0.3482 O 0 0 0 0 0 0 -0.5676 2.9644 -0.0277 C 0 0 0 0 0 0 -0.8029 1.6220 0.0858 C 0 0 0 0 0 0 0.4256 0.9784 0.1451 N 0 0 0 0 0 0 0.5204 -0.0161 0.2770 H 0 0 0 0 0 0 1.4622 1.8934 0.0639 C 0 0 0 0 0 0 0.8516 3.1814 -0.0320 C 0 0 0 0 0 0 1.7143 4.2995 -0.1088 C 0 0 0 0 0 0 3.1132 4.1428 -0.0780 C 0 0 0 0 0 0 3.6885 2.8618 0.0105 C 0 0 0 0 0 0 2.8611 1.7124 0.0646 C 0 0 0 0 0 0 3.3305 0.4149 0.1109 O 0 0 0 0 0 0 4.7356 0.2096 0.0535 C 0 0 0 0 0 0 4.9424 -1.2995 -0.1299 C 0 0 0 0 0 0 4.6896 -1.3531 -2.6262 C 0 0 0 0 0 0 4.2259 -2.4190 -3.6147 C 0 0 0 0 0 0 4.3368 -3.7080 -2.8057 C 0 0 0 0 0 0 4.0469 -3.2843 -1.3595 C 0 0 0 0 0 0 -2.7247 2.7261 2.6436 Cl 0 0 0 0 0 0 -0.8449 8.0369 2.9042 H 0 0 0 0 0 0 -1.6050 6.8477 4.9560 H 0 0 0 0 0 0 -2.4369 4.5116 4.8036 H 0 0 0 0 0 0 -0.9295 6.8853 0.7008 H 0 0 0 0 0 0 -1.7551 1.1071 0.1339 H 0 0 0 0 0 0 1.2905 5.2906 -0.2020 H 0 0 0 0 0 0 3.7477 5.0180 -0.1316 H 0 0 0 0 0 0 4.7666 2.8070 0.0312 H 0 0 0 0 0 0 5.1843 0.7480 -0.7829 H 0 0 0 0 0 0 5.2105 0.5553 0.9734 H 0 0 0 0 0 0 6.0043 -1.5358 -0.2178 H 0 0 0 0 0 0 4.5822 -1.8059 0.7675 H 0 0 0 0 0 0 4.3188 -0.3599 -2.8863 H 0 0 0 0 0 0 5.7810 -1.3139 -2.6237 H 0 0 0 0 0 0 4.8224 -2.4393 -4.5286 H 0 0 0 0 0 0 3.1872 -2.2436 -3.9014 H 0 0 0 0 0 0 5.3530 -4.1003 -2.8787 H 0 0 0 0 0 0 3.6615 -4.4882 -3.1616 H 0 0 0 0 0 0 4.7234 -3.7947 -0.6707 H 0 0 0 0 0 0 3.0286 -3.5523 -1.0727 H 0 0 0 0 0 0 4.1914 -1.8071 -1.3067 N 0 3 0 0 0 0 3.2544 -1.4311 -1.2160 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03960584 > 85.6288 > 7.98006e-05 > 1 > ZINC03960584-2823 $$$$ ZINC03960585 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.7143 6.1181 4.1107 C 0 0 0 0 0 0 -0.8691 6.6798 3.1319 C 0 0 0 0 0 0 -0.8686 6.1615 1.8211 C 0 0 0 0 0 0 -1.7185 5.0850 1.4966 C 0 0 0 0 0 0 -2.5622 4.5186 2.4731 C 0 0 0 0 0 0 -2.5608 5.0392 3.7830 C 0 0 0 0 0 0 -1.6940 4.3972 -0.1571 S 0 0 0 0 0 0 -1.1409 5.3955 -1.0854 O 0 0 0 0 0 0 -2.9897 3.7510 -0.4192 O 0 0 0 0 0 0 -0.5178 3.0854 -0.0514 C 0 0 0 0 0 0 -0.7676 1.7537 0.1358 C 0 0 0 0 0 0 0.4532 1.0938 0.1762 N 0 0 0 0 0 0 0.5419 0.1036 0.3408 H 0 0 0 0 0 0 1.4993 1.9876 0.0153 C 0 0 0 0 0 0 0.9041 3.2797 -0.1175 C 0 0 0 0 0 0 1.7811 4.3777 -0.2794 C 0 0 0 0 0 0 3.1775 4.1997 -0.2922 C 0 0 0 0 0 0 3.7366 2.9153 -0.1644 C 0 0 0 0 0 0 2.8947 1.7834 -0.0269 C 0 0 0 0 0 0 3.3469 0.4817 0.0613 O 0 0 0 0 0 0 4.7486 0.2552 -0.0041 C 0 0 0 0 0 0 4.9353 -1.2629 -0.1229 C 0 0 0 0 0 0 4.6728 -1.4204 -2.6138 C 0 0 0 0 0 0 4.1942 -2.5227 -3.5541 C 0 0 0 0 0 0 4.2932 -3.7766 -2.6904 C 0 0 0 0 0 0 4.0118 -3.2874 -1.2634 C 0 0 0 0 0 0 -1.7182 6.5205 5.1144 H 0 0 0 0 0 0 -0.2269 7.5114 3.3858 H 0 0 0 0 0 0 -0.2306 6.5903 1.0620 H 0 0 0 0 0 0 -3.2113 3.6960 2.2087 H 0 0 0 0 0 0 -3.2122 4.6161 4.5348 H 0 0 0 0 0 0 -1.7229 1.2537 0.2366 H 0 0 0 0 0 0 1.3702 5.3704 -0.4052 H 0 0 0 0 0 0 3.8220 5.0613 -0.4104 H 0 0 0 0 0 0 4.8138 2.8450 -0.1810 H 0 0 0 0 0 0 5.1944 0.7494 -0.8688 H 0 0 0 0 0 0 5.2391 0.6352 0.8939 H 0 0 0 0 0 0 5.9938 -1.5161 -0.2048 H 0 0 0 0 0 0 4.5730 -1.7258 0.7969 H 0 0 0 0 0 0 4.3124 -0.4352 -2.9159 H 0 0 0 0 0 0 5.7646 -1.3935 -2.6160 H 0 0 0 0 0 0 4.7878 -2.5892 -4.4678 H 0 0 0 0 0 0 3.1567 -2.3481 -3.8457 H 0 0 0 0 0 0 5.3049 -4.1827 -2.7485 H 0 0 0 0 0 0 3.6086 -4.5640 -3.0108 H 0 0 0 0 0 0 4.6837 -3.7758 -0.5544 H 0 0 0 0 0 0 2.9910 -3.5308 -0.9635 H 0 0 0 0 0 0 4.1737 -1.8112 -1.2745 N 0 3 0 0 0 0 3.2415 -1.4204 -1.1973 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03960585 > 83.3195 > 7.65424e-05 > 1 > ZINC03960585-2824 $$$$ ZINC03960676 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -13.6103 -0.7827 6.5356 C 0 0 0 0 0 0 -12.7302 0.1341 7.1407 C 0 0 0 0 0 0 -11.7462 0.7816 6.3694 C 0 0 0 0 0 0 -11.6376 0.5102 4.9876 C 0 0 0 0 0 0 -12.5279 -0.4041 4.3826 C 0 0 0 0 0 0 -13.5110 -1.0494 5.1571 C 0 0 0 0 0 0 -10.5646 1.1864 4.1566 C 0 0 0 0 0 0 -8.6707 -0.0595 5.2189 C 0 0 0 0 0 0 -7.2044 -0.1946 4.8130 C 0 0 0 0 0 0 -7.0851 0.8667 3.7242 C 0 0 2 0 0 0 -7.0436 1.8488 4.2015 H 0 0 0 0 0 0 -8.4114 0.7481 2.9709 C 0 0 0 0 0 0 -5.9071 0.7280 2.8844 N 0 0 0 0 0 0 -4.6296 1.1102 3.2057 C 0 0 0 0 0 0 -4.4320 1.6211 4.4064 N 0 0 0 0 0 0 -3.1674 1.9858 4.6821 C 0 0 0 0 0 0 -2.1330 1.8371 3.7517 C 0 0 0 0 0 0 -2.4731 1.2838 2.5075 C 0 0 0 0 0 0 -3.7455 0.9182 2.2530 N 0 0 0 0 0 0 -1.5500 1.1013 1.5259 N 0 0 0 0 0 0 -0.2590 1.8013 1.5649 C 0 0 0 0 0 0 0.4891 1.9391 0.2235 C 0 0 0 0 0 0 -0.3382 2.6054 -0.8894 C 0 0 0 0 0 0 -1.2044 1.6071 -1.6723 C 0 0 0 0 0 0 -2.3152 0.9475 -0.8418 C 0 0 0 0 0 0 -1.7949 0.1982 0.3961 C 0 0 0 0 0 0 -14.3696 -1.2747 7.1283 H 0 0 0 0 0 0 -12.8186 0.3433 8.1983 H 0 0 0 0 0 0 -11.0872 1.4890 6.8536 H 0 0 0 0 0 0 -12.4793 -0.6162 3.3236 H 0 0 0 0 0 0 -14.1983 -1.7460 4.6962 H 0 0 0 0 0 0 -10.2551 2.1249 4.6213 H 0 0 0 0 0 0 -10.9936 1.4454 3.1867 H 0 0 0 0 0 0 -9.0611 -0.9661 5.6845 H 0 0 0 0 0 0 -8.7615 0.7491 5.9470 H 0 0 0 0 0 0 -7.0069 -1.1905 4.4118 H 0 0 0 0 0 0 -6.5172 -0.0263 5.6447 H 0 0 0 0 0 0 -8.6858 1.6917 2.4948 H 0 0 0 0 0 0 -8.3461 -0.0078 2.1862 H 0 0 0 0 0 0 -5.9700 0.3757 1.9409 H 0 0 0 0 0 0 -2.9799 2.4013 5.6611 H 0 0 0 0 0 0 -1.1276 2.1304 4.0089 H 0 0 0 0 0 0 0.3855 1.2968 2.2861 H 0 0 0 0 0 0 -0.4254 2.8079 1.9514 H 0 0 0 0 0 0 0.8825 0.9786 -0.1108 H 0 0 0 0 0 0 1.3711 2.5542 0.4071 H 0 0 0 0 0 0 -0.9513 3.4099 -0.4812 H 0 0 0 0 0 0 0.3475 3.0785 -1.5936 H 0 0 0 0 0 0 -1.6596 2.1217 -2.5193 H 0 0 0 0 0 0 -0.5661 0.8348 -2.1037 H 0 0 0 0 0 0 -3.0633 1.6853 -0.5491 H 0 0 0 0 0 0 -2.8353 0.2356 -1.4835 H 0 0 0 0 0 0 -2.5249 -0.5577 0.6880 H 0 0 0 0 0 0 -0.8967 -0.3710 0.1567 H 0 0 0 0 0 0 -9.4037 0.2830 3.9721 N 0 3 2 0 0 0 -9.7812 -0.5850 3.6182 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 55 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03960676 > 10_R_13_12_9_11 > 55_S_12_7_8_56 > -90.6193 > 5.49807e-05 > 1 > 10_R_13_12_9_11 > 55_S_12_7_8_56 > 10_R_13_12_9_11 > 55_S_12_7_8_56 > ZINC03960676-2825 $$$$ ZINC03960843 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -6.0112 -1.8192 -4.4547 C 0 0 0 0 0 0 -5.1273 -2.4140 -5.3748 C 0 0 0 0 0 0 -3.7428 -2.1725 -5.2784 C 0 0 0 0 0 0 -3.2306 -1.3491 -4.2524 C 0 0 0 0 0 0 -4.1272 -0.7331 -3.3492 C 0 0 0 0 0 0 -5.5121 -0.9738 -3.4456 C 0 0 0 0 0 0 -1.7520 -1.0936 -4.1799 C 0 0 0 0 0 0 -1.1653 -0.6514 -5.1658 O 0 0 0 0 0 0 -1.1018 -1.3897 -3.0277 N 0 0 0 0 0 0 -1.5860 -2.0675 -1.8298 C 0 0 1 0 0 0 -2.5806 -2.5006 -1.9498 H 0 0 0 0 0 0 -0.5528 -3.1881 -1.6316 C 0 0 0 0 0 0 0.7304 -2.6511 -2.2841 C 0 0 0 0 0 0 0.3356 -1.2682 -2.8266 C 0 0 2 0 0 0 0.8740 -1.0585 -3.7541 H 0 0 0 0 0 0 0.5623 -0.1246 -1.8112 C 0 0 0 0 0 0 -0.2267 -0.2863 -0.4751 C 0 0 0 0 0 0 -1.5766 -1.0403 -0.6685 C 0 0 0 0 0 0 0.6127 -0.8917 0.6805 C 0 0 0 0 0 0 2.8504 -0.9239 1.7406 C 0 0 0 0 0 0 4.2211 -0.2354 1.6997 C 0 0 0 0 0 0 4.1320 1.2390 2.0457 C 0 0 0 0 0 0 5.3050 1.9435 2.3864 C 0 0 0 0 0 0 5.2440 3.3187 2.6779 C 0 0 0 0 0 0 4.0117 3.9956 2.6269 C 0 0 0 0 0 0 2.8378 3.2978 2.2862 C 0 0 0 0 0 0 2.8895 1.9182 1.9941 C 0 0 0 0 0 0 1.6020 1.1824 1.6492 C 0 0 0 0 0 0 -7.0741 -1.9996 -4.5341 H 0 0 0 0 0 0 -5.5121 -3.0486 -6.1607 H 0 0 0 0 0 0 -3.0702 -2.6207 -5.9970 H 0 0 0 0 0 0 -3.7616 -0.0590 -2.5909 H 0 0 0 0 0 0 -6.1960 -0.5011 -2.7552 H 0 0 0 0 0 0 -0.4290 -3.4747 -0.5877 H 0 0 0 0 0 0 -0.8787 -4.0844 -2.1635 H 0 0 0 0 0 0 1.0106 -3.3034 -3.1138 H 0 0 0 0 0 0 1.5857 -2.6192 -1.6109 H 0 0 0 0 0 0 0.2289 0.7976 -2.2929 H 0 0 0 0 0 0 1.6302 0.0172 -1.6522 H 0 0 0 0 0 0 -0.5105 0.7170 -0.1568 H 0 0 0 0 0 0 -1.8952 -1.5232 0.2565 H 0 0 0 0 0 0 -2.3506 -0.2998 -0.8719 H 0 0 0 0 0 0 0.0086 -0.9633 1.5873 H 0 0 0 0 0 0 0.8797 -1.9162 0.4298 H 0 0 0 0 0 0 2.5176 -1.0414 2.7741 H 0 0 0 0 0 0 2.9511 -1.9285 1.3263 H 0 0 0 0 0 0 4.9067 -0.7306 2.3903 H 0 0 0 0 0 0 4.6649 -0.3259 0.7068 H 0 0 0 0 0 0 6.2614 1.4395 2.4235 H 0 0 0 0 0 0 6.1446 3.8573 2.9397 H 0 0 0 0 0 0 3.9700 5.0526 2.8525 H 0 0 0 0 0 0 1.9002 3.8361 2.2592 H 0 0 0 0 0 0 1.0075 1.8289 1.0033 H 0 0 0 0 0 0 1.0338 1.0371 2.5699 H 0 0 0 0 0 0 1.8519 -0.1251 0.9851 N 0 3 2 0 0 0 2.2883 0.0921 0.1001 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03960843 > 10_S_9_18_12_11 > 14_R_9_16_13_15 > 55_S_28_19_20_56 > 97.5595 > 8.03122e-05 > 1 > 10_S_9_18_12_11 > 14_R_9_16_13_15 > 55_S_28_19_20_56 > 10_S_9_18_12_11 > 14_R_9_16_13_15 > 55_S_28_19_20_56 > ZINC03960843-2826 $$$$ ZINC03960967 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.3706 5.8021 -0.2472 C 0 0 0 0 0 0 0.1111 5.0709 -0.0853 N 0 0 0 0 0 0 0.0985 3.6726 -0.1679 C 0 0 0 0 0 0 -1.0834 3.0952 -0.3387 N 0 0 0 0 0 0 -1.0926 1.7538 -0.4237 C 0 0 0 0 0 0 0.0798 0.9990 -0.3359 C 0 0 0 0 0 0 1.2616 1.7199 -0.1544 C 0 0 0 0 0 0 1.2676 3.0535 -0.0732 N 0 0 0 0 0 0 2.4578 1.1257 -0.0532 N 0 0 0 0 0 0 2.7565 -0.2888 -0.1995 C 0 0 0 0 0 0 2.6002 -1.2133 0.9839 C 0 0 0 0 0 0 3.9799 -0.8605 0.4746 C 0 0 0 0 0 0 -1.1139 5.8599 0.0848 C 0 0 0 0 0 0 -1.6523 6.3794 -1.2583 C 0 0 0 0 0 0 -2.9756 7.1387 -1.0634 C 0 0 0 0 0 0 -2.3167 7.7650 1.2346 C 0 0 0 0 0 0 -0.9736 7.0316 1.0772 C 0 0 0 0 0 0 -4.0564 9.0725 0.0678 C 0 0 0 0 0 0 -4.3113 9.8932 -1.1816 C 0 0 0 0 0 0 -3.5600 11.0647 -1.4223 C 0 0 0 0 0 0 -3.7824 11.8178 -2.5911 C 0 0 0 0 0 0 -4.7562 11.4067 -3.5205 C 0 0 0 0 0 0 -5.5134 10.2449 -3.2798 C 0 0 0 0 0 0 -5.2944 9.4896 -2.1120 C 0 0 0 0 0 0 2.0289 5.2937 -0.9538 H 0 0 0 0 0 0 1.2234 6.8091 -0.6333 H 0 0 0 0 0 0 1.8949 5.8629 0.7070 H 0 0 0 0 0 0 -2.0520 1.2779 -0.5622 H 0 0 0 0 0 0 0.0632 -0.0786 -0.4005 H 0 0 0 0 0 0 3.2384 1.7566 0.0492 H 0 0 0 0 0 0 2.4934 -0.6643 -1.1874 H 0 0 0 0 0 0 2.2920 -0.7827 1.9350 H 0 0 0 0 0 0 2.2437 -2.2240 0.7932 H 0 0 0 0 0 0 4.5293 -1.6399 -0.0509 H 0 0 0 0 0 0 4.5861 -0.2029 1.0950 H 0 0 0 0 0 0 -1.8734 5.2038 0.5139 H 0 0 0 0 0 0 -0.9162 7.0230 -1.7425 H 0 0 0 0 0 0 -1.8136 5.5403 -1.9382 H 0 0 0 0 0 0 -3.7514 6.4468 -0.7298 H 0 0 0 0 0 0 -3.2975 7.5255 -2.0312 H 0 0 0 0 0 0 -3.0504 7.1005 1.6957 H 0 0 0 0 0 0 -2.1840 8.6063 1.9172 H 0 0 0 0 0 0 -0.6453 6.6536 2.0474 H 0 0 0 0 0 0 -0.2132 7.7430 0.7541 H 0 0 0 0 0 0 -4.9191 8.4439 0.2976 H 0 0 0 0 0 0 -3.9503 9.7671 0.9034 H 0 0 0 0 0 0 -2.8158 11.4080 -0.7173 H 0 0 0 0 0 0 -3.2127 12.7185 -2.7765 H 0 0 0 0 0 0 -4.9298 11.9891 -4.4153 H 0 0 0 0 0 0 -6.2678 9.9398 -3.9925 H 0 0 0 0 0 0 -5.8930 8.6049 -1.9436 H 0 0 0 0 0 0 -2.8304 8.2471 -0.0769 N 0 3 0 0 0 0 -2.1335 8.8741 -0.4554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 52 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03960967 > -89.2672 > 9.68781e-05 > 1 > ZINC03960967-2827 $$$$ ZINC03961105 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.3427 12.3277 1.5924 C 0 0 0 0 0 0 -2.9067 11.6150 0.4435 O 0 0 0 0 0 0 -3.0669 10.2478 0.4264 C 0 0 0 0 0 0 -2.7542 9.5863 -0.7779 C 0 0 0 0 0 0 -2.8846 8.1889 -0.8881 C 0 0 0 0 0 0 -3.3204 7.4338 0.2175 C 0 0 0 0 0 0 -3.6456 8.0841 1.4234 C 0 0 0 0 0 0 -3.5185 9.4830 1.5310 C 0 0 0 0 0 0 -3.4352 6.0717 0.1181 O 0 0 0 0 0 0 -2.3481 5.2767 0.4042 C 0 0 0 0 0 0 -1.1397 5.7491 0.7925 C 0 0 0 0 0 0 -0.0469 4.9633 1.0726 O 0 0 0 0 0 0 -0.1710 3.5928 1.0091 C 0 0 0 0 0 0 -1.3774 2.9774 0.6014 C 0 0 0 0 0 0 -2.5506 3.8236 0.2630 C 0 0 0 0 0 0 -3.6164 3.3401 -0.1151 O 0 0 0 0 0 0 -1.4575 1.5701 0.5245 C 0 0 0 0 0 0 -0.3404 0.7769 0.8451 C 0 0 0 0 0 0 0.8615 1.3864 1.2517 C 0 0 0 0 0 0 0.9472 2.7950 1.3454 C 0 0 0 0 0 0 2.2335 3.4678 1.8070 C 0 0 0 0 0 0 3.5085 2.9320 -0.2501 C 0 0 0 0 0 0 4.5539 3.3811 -1.2905 C 0 0 0 0 0 0 5.9961 3.3037 -0.7602 C 0 0 0 0 0 0 6.3558 4.3852 0.2674 C 0 0 0 0 0 0 5.3947 4.4677 1.4648 C 0 0 0 0 0 0 4.0129 5.0319 1.0798 C 0 0 0 0 0 0 1.9501 0.6142 1.5338 O 0 0 0 0 0 0 -4.4025 12.1591 1.7891 H 0 0 0 0 0 0 -2.7628 12.0545 2.4748 H 0 0 0 0 0 0 -3.2051 13.3962 1.4265 H 0 0 0 0 0 0 -2.4213 10.1635 -1.6284 H 0 0 0 0 0 0 -2.6544 7.6988 -1.8227 H 0 0 0 0 0 0 -3.9983 7.5097 2.2676 H 0 0 0 0 0 0 -3.7772 9.9468 2.4705 H 0 0 0 0 0 0 -0.9126 6.7977 0.9209 H 0 0 0 0 0 0 -2.3798 1.0952 0.2152 H 0 0 0 0 0 0 -0.4235 -0.2988 0.7701 H 0 0 0 0 0 0 1.9500 4.2695 2.4906 H 0 0 0 0 0 0 2.8470 2.7872 2.3994 H 0 0 0 0 0 0 3.9110 2.1000 0.3310 H 0 0 0 0 0 0 2.6472 2.5263 -0.7835 H 0 0 0 0 0 0 4.3290 4.3647 -1.7051 H 0 0 0 0 0 0 4.4916 2.6941 -2.1368 H 0 0 0 0 0 0 6.6866 3.3891 -1.6017 H 0 0 0 0 0 0 6.1835 2.3156 -0.3359 H 0 0 0 0 0 0 6.4186 5.3563 -0.2271 H 0 0 0 0 0 0 7.3641 4.1861 0.6360 H 0 0 0 0 0 0 5.8454 5.1488 2.1893 H 0 0 0 0 0 0 5.3177 3.5088 1.9797 H 0 0 0 0 0 0 4.1260 5.7601 0.2749 H 0 0 0 0 0 0 3.6162 5.6126 1.9143 H 0 0 0 0 0 0 1.7568 -0.3155 1.5720 H 0 0 0 0 0 0 3.0149 4.0059 0.6623 N 0 3 0 0 0 0 2.3304 4.5226 0.1272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 2 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 54 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03961105 > 47.6737 > 6.98997e-05 > 1 > ZINC03961105-2828 $$$$ ZINC03961117 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 13.5364 2.4676 -2.0207 C 0 0 0 0 0 0 12.3512 2.2924 -1.2833 C 0 0 0 0 0 0 11.1782 1.8130 -1.9070 C 0 0 0 0 0 0 11.1980 1.5253 -3.2984 C 0 0 0 0 0 0 12.4064 1.6803 -4.0323 C 0 0 0 0 0 0 13.5632 2.1597 -3.3921 C 0 0 0 0 0 0 12.4770 1.3875 -5.3748 O 0 0 0 0 0 0 11.4012 0.6001 -5.8663 C 0 0 0 0 0 0 10.0795 1.1897 -5.3554 C 0 0 0 0 0 0 10.0406 1.1157 -3.9332 O 0 0 0 0 0 0 10.0545 1.6557 -1.1637 N 0 0 0 0 0 0 9.2276 0.4537 -1.2283 C 0 0 0 0 0 0 7.7819 0.8014 -1.6187 C 0 0 0 0 0 0 8.0855 3.0690 -0.7010 C 0 0 0 0 0 0 9.5356 2.7238 -0.3163 C 0 0 0 0 0 0 5.7976 2.1386 -1.0131 C 0 0 0 0 0 0 5.0581 2.7861 0.1735 C 0 0 0 0 0 0 3.6067 2.9908 -0.1324 C 0 0 0 0 0 0 3.0004 4.1762 -0.4677 C 0 0 0 0 0 0 1.6525 3.9449 -0.6853 N 0 0 0 0 0 0 0.9905 4.6688 -0.9342 H 0 0 0 0 0 0 1.3418 2.6166 -0.4911 C 0 0 0 0 0 0 2.5708 1.9893 -0.1312 C 0 0 0 0 0 0 2.5352 0.6006 0.1349 C 0 0 0 0 0 0 1.3331 -0.1331 0.0387 C 0 0 0 0 0 0 0.1345 0.5156 -0.3238 C 0 0 0 0 0 0 0.1382 1.8990 -0.5890 C 0 0 0 0 0 0 1.3403 -1.5618 0.3131 C 0 0 0 0 0 0 1.3557 -2.6962 0.5304 N 0 0 0 0 0 0 14.4307 2.8289 -1.5330 H 0 0 0 0 0 0 12.3592 2.5153 -0.2266 H 0 0 0 0 0 0 14.4760 2.2849 -3.9575 H 0 0 0 0 0 0 11.4271 0.6067 -6.9562 H 0 0 0 0 0 0 11.5188 -0.4359 -5.5449 H 0 0 0 0 0 0 9.9690 2.2264 -5.6770 H 0 0 0 0 0 0 9.2349 0.6336 -5.7622 H 0 0 0 0 0 0 9.2500 -0.0340 -0.2523 H 0 0 0 0 0 0 9.6456 -0.2739 -1.9269 H 0 0 0 0 0 0 7.1730 -0.1029 -1.5710 H 0 0 0 0 0 0 7.7496 1.1475 -2.6535 H 0 0 0 0 0 0 8.0745 3.5400 -1.6861 H 0 0 0 0 0 0 7.7022 3.8072 0.0032 H 0 0 0 0 0 0 9.5957 2.4100 0.7273 H 0 0 0 0 0 0 10.1549 3.6192 -0.4039 H 0 0 0 0 0 0 5.2878 1.2040 -1.2549 H 0 0 0 0 0 0 5.7156 2.7652 -1.9037 H 0 0 0 0 0 0 5.5051 3.7450 0.4359 H 0 0 0 0 0 0 5.1525 2.1583 1.0609 H 0 0 0 0 0 0 3.4104 5.1736 -0.5685 H 0 0 0 0 0 0 3.4373 0.0866 0.4259 H 0 0 0 0 0 0 -0.7879 -0.0467 -0.3955 H 0 0 0 0 0 0 -0.7803 2.3981 -0.8625 H 0 0 0 0 0 0 7.2270 1.8522 -0.7236 N 0 3 0 0 0 0 7.2774 1.4563 0.2036 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 53 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 3 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03961117 > 69.007 > 8.07089e-05 > 1 > ZINC03961117-2829 $$$$ ZINC03961161 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.7728 4.4500 -1.1645 C 0 0 0 0 0 0 6.0611 3.3779 -1.7332 C 0 0 0 0 0 0 4.7804 3.0466 -1.2494 C 0 0 0 0 0 0 4.1942 3.7824 -0.1927 C 0 0 0 0 0 0 4.9222 4.8588 0.3731 C 0 0 0 0 0 0 6.2036 5.1888 -0.1111 C 0 0 0 0 0 0 2.8307 3.4072 0.2860 C 0 0 0 0 0 0 2.2540 2.3943 -0.1198 O 0 0 0 0 0 0 2.1479 4.3388 1.2105 C 0 0 0 0 0 0 1.4746 3.9734 2.3256 C 0 0 0 0 0 0 1.4096 2.6011 2.8552 C 0 0 0 0 0 0 2.3480 1.8048 2.8496 O 0 0 0 0 0 0 0.1983 2.3296 3.3735 O 0 0 0 0 0 0 -0.0841 1.0263 3.8690 C 0 0 0 0 0 0 -0.8550 0.1502 2.8428 C 0 0 1 0 0 0 -1.8050 0.6494 2.6442 H 0 0 0 0 0 0 -0.0961 0.0524 1.4997 C 0 0 0 0 0 0 -0.8129 -0.8609 0.5060 C 0 0 0 0 0 0 -1.0158 -2.2468 1.1179 C 0 0 0 0 0 0 -1.1525 -1.2731 3.4095 C 0 0 1 0 0 0 -0.2003 -1.7308 3.6880 H 0 0 0 0 0 0 -2.0447 -1.2040 4.6764 C 0 0 0 0 0 0 -2.3936 -2.5930 5.2247 C 0 0 0 0 0 0 -3.0350 -3.4463 4.1288 C 0 0 0 0 0 0 -2.1171 -3.5166 2.9010 C 0 0 0 0 0 0 7.7559 4.7040 -1.5350 H 0 0 0 0 0 0 6.4979 2.8090 -2.5416 H 0 0 0 0 0 0 4.2469 2.2202 -1.6984 H 0 0 0 0 0 0 4.5222 5.4408 1.1900 H 0 0 0 0 0 0 6.7538 6.0092 0.3276 H 0 0 0 0 0 0 2.1843 5.3842 0.9460 H 0 0 0 0 0 0 0.9525 4.7317 2.8889 H 0 0 0 0 0 0 0.8222 0.5188 4.2040 H 0 0 0 0 0 0 -0.6898 1.1727 4.7621 H 0 0 0 0 0 0 0.0041 1.0375 1.0417 H 0 0 0 0 0 0 0.9217 -0.3066 1.6666 H 0 0 0 0 0 0 -0.2230 -0.9386 -0.4097 H 0 0 0 0 0 0 -1.7695 -0.4235 0.2145 H 0 0 0 0 0 0 -0.0485 -2.7176 1.3066 H 0 0 0 0 0 0 -1.5379 -2.8808 0.3988 H 0 0 0 0 0 0 -1.5462 -0.6509 5.4730 H 0 0 0 0 0 0 -2.9646 -0.6572 4.4606 H 0 0 0 0 0 0 -1.4938 -3.0830 5.6020 H 0 0 0 0 0 0 -3.0709 -2.5030 6.0763 H 0 0 0 0 0 0 -3.2281 -4.4515 4.5087 H 0 0 0 0 0 0 -4.0079 -3.0344 3.8543 H 0 0 0 0 0 0 -1.1951 -4.0434 3.1562 H 0 0 0 0 0 0 -2.6075 -4.1062 2.1240 H 0 0 0 0 0 0 -1.7935 -2.1596 2.3810 N 0 3 2 0 0 0 -2.6746 -1.7271 2.1414 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 49 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03961161 > 15_S_14_20_17_16 > 20_R_49_15_22_21 > 49_R_20_19_25_50 > 48.9905 > 0.000114742 > 1 > 15_S_14_20_17_16 > 20_R_49_15_22_21 > 49_R_20_19_25_50 > 15_S_14_20_17_16 > 20_R_49_15_22_21 > 49_R_20_19_25_50 > ZINC03961161-2830 $$$$ ZINC03961799 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.0631 4.5043 8.1604 C 0 0 0 0 0 0 5.6441 4.6168 7.8503 N 0 0 0 0 0 0 4.7041 3.8751 8.4490 C 0 0 0 0 0 0 4.9598 3.0511 9.3221 O 0 0 0 0 0 0 3.2855 4.1429 8.0504 C 0 0 0 0 0 0 2.2653 4.1386 9.0207 C 0 0 0 0 0 0 0.9379 4.3645 8.6130 C 0 0 0 0 0 0 0.6721 4.5634 7.2491 C 0 0 0 0 0 0 1.6411 4.5416 6.3044 N 0 0 0 0 0 0 2.9129 4.3359 6.7060 C 0 0 0 0 0 0 -0.6274 4.7841 6.8477 O 0 0 0 0 0 0 -1.0109 4.4902 5.5629 C 0 0 0 0 0 0 -1.3411 5.5301 4.6761 C 0 0 0 0 0 0 -1.7429 5.2337 3.3611 C 0 0 0 0 0 0 -1.8217 3.8948 2.9178 C 0 0 0 0 0 0 -1.5034 2.8452 3.8116 C 0 0 0 0 0 0 -1.1064 3.1523 5.1315 C 0 0 0 0 0 0 -1.5603 1.3891 3.3908 C 0 0 0 0 0 0 -0.5897 1.0514 2.2478 C 0 0 0 0 0 0 -1.1517 2.9064 0.6642 C 0 0 0 0 0 0 -2.2365 3.6247 1.4839 C 0 0 0 0 0 0 -0.3608 0.7334 -0.1833 C 0 0 0 0 0 0 -0.5620 -0.7936 -0.2280 C 0 0 0 0 0 0 -0.5912 -0.6789 -1.7552 C 0 0 0 0 0 0 -1.0371 0.7744 -1.5672 C 0 0 0 0 0 0 7.6442 5.1960 7.5505 H 0 0 0 0 0 0 7.2479 4.7366 9.2106 H 0 0 0 0 0 0 7.4229 3.4921 7.9685 H 0 0 0 0 0 0 5.3647 5.3285 7.1941 H 0 0 0 0 0 0 2.4961 3.9725 10.0637 H 0 0 0 0 0 0 0.1352 4.3818 9.3357 H 0 0 0 0 0 0 3.6532 4.3191 5.9194 H 0 0 0 0 0 0 -1.2789 6.5568 5.0080 H 0 0 0 0 0 0 -1.9861 6.0543 2.7007 H 0 0 0 0 0 0 -0.8571 2.3681 5.8323 H 0 0 0 0 0 0 -1.3057 0.7705 4.2536 H 0 0 0 0 0 0 -2.5870 1.1214 3.1371 H 0 0 0 0 0 0 -0.4473 -0.0294 2.2711 H 0 0 0 0 0 0 0.3952 1.4850 2.4331 H 0 0 0 0 0 0 -0.1741 3.3643 0.8274 H 0 0 0 0 0 0 -1.3900 3.0813 -0.3854 H 0 0 0 0 0 0 -2.4567 4.5798 1.0033 H 0 0 0 0 0 0 -3.1775 3.0729 1.4734 H 0 0 0 0 0 0 0.6958 1.0101 -0.2340 H 0 0 0 0 0 0 0.2712 -1.3837 0.1584 H 0 0 0 0 0 0 -1.5172 -1.1374 0.1750 H 0 0 0 0 0 0 -1.3180 -1.3240 -2.2525 H 0 0 0 0 0 0 0.3978 -0.7684 -2.2106 H 0 0 0 0 0 0 -2.1249 0.8682 -1.5380 H 0 0 0 0 0 0 -0.5940 1.4718 -2.2807 H 0 0 0 0 0 0 -1.0977 1.4373 0.9023 N 0 3 1 0 0 0 -2.0495 1.1035 0.8498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 51 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03961799 > 51_R_22_19_20_52 > 25.2134 > 9.08373e-05 > 1 > 51_R_22_19_20_52 > 51_R_22_19_20_52 > ZINC03961799-2831 $$$$ ZINC03962082 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.1456 -0.4636 -1.9802 C 0 0 0 0 0 0 7.2964 0.9936 -2.7681 C 0 0 0 0 0 0 6.8275 1.6189 -1.4410 C 0 0 0 0 0 0 5.3230 1.9289 -1.4484 C 0 0 0 0 0 0 4.8284 2.5248 -0.1214 C 0 0 0 0 0 0 3.3444 2.7262 -0.1226 C 0 0 0 0 0 0 2.6803 3.9210 -0.2419 C 0 0 0 0 0 0 1.3155 3.6837 -0.2019 N 0 0 0 0 0 0 0.6186 4.4131 -0.2629 H 0 0 0 0 0 0 1.0555 2.3381 -0.0544 C 0 0 0 0 0 0 2.3335 1.7092 0.0026 C 0 0 0 0 0 0 2.3581 0.3041 0.1567 C 0 0 0 0 0 0 1.1655 -0.4454 0.2427 C 0 0 0 0 0 0 -0.0845 0.2053 0.1822 C 0 0 0 0 0 0 -0.1408 1.6054 0.0340 C 0 0 0 0 0 0 1.2357 -1.8910 0.3884 C 0 0 0 0 0 0 1.2994 -3.0396 0.5017 N 0 0 0 0 0 0 9.3471 0.7486 -4.1705 C 0 0 0 0 0 0 8.9663 -0.4756 -5.0278 C 0 0 0 0 0 0 9.1358 -0.1872 -6.4005 O 0 0 0 0 0 0 10.4182 -0.2908 -6.8774 C 0 0 0 0 0 0 10.6499 -1.1867 -7.9404 C 0 0 0 0 0 0 11.9328 -1.3100 -8.5058 C 0 0 0 0 0 0 12.9907 -0.5186 -8.0229 C 0 0 0 0 0 0 12.7628 0.3938 -6.9758 C 0 0 0 0 0 0 11.4860 0.5080 -6.3901 C 0 0 0 0 0 0 11.3210 1.4440 -5.4004 O 0 0 0 0 0 0 10.8746 0.9447 -4.1568 C 0 0 0 0 0 0 8.6857 -1.3767 -2.3617 H 0 0 0 0 0 0 10.2253 -0.6134 -1.9614 H 0 0 0 0 0 0 8.8339 -0.3535 -0.9411 H 0 0 0 0 0 0 6.7411 0.0754 -2.9695 H 0 0 0 0 0 0 7.0306 1.6871 -3.5685 H 0 0 0 0 0 0 7.3780 2.5410 -1.2471 H 0 0 0 0 0 0 7.0344 0.9507 -0.6048 H 0 0 0 0 0 0 4.7675 1.0128 -1.6561 H 0 0 0 0 0 0 5.0851 2.6191 -2.2599 H 0 0 0 0 0 0 5.3348 3.4715 0.0721 H 0 0 0 0 0 0 5.1002 1.8667 0.7051 H 0 0 0 0 0 0 3.0687 4.9255 -0.3497 H 0 0 0 0 0 0 3.3091 -0.2018 0.2113 H 0 0 0 0 0 0 -0.9997 -0.3684 0.2503 H 0 0 0 0 0 0 -1.0964 2.1067 -0.0103 H 0 0 0 0 0 0 8.9399 1.6347 -4.6616 H 0 0 0 0 0 0 9.5292 -1.3672 -4.7438 H 0 0 0 0 0 0 7.9128 -0.7229 -4.8981 H 0 0 0 0 0 0 9.8369 -1.7805 -8.3334 H 0 0 0 0 0 0 12.1019 -1.9997 -9.3212 H 0 0 0 0 0 0 13.9732 -0.6000 -8.4670 H 0 0 0 0 0 0 13.5751 1.0152 -6.6267 H 0 0 0 0 0 0 11.1487 1.6888 -3.4081 H 0 0 0 0 0 0 11.4077 0.0287 -3.8938 H 0 0 0 0 0 0 8.7635 0.7267 -2.7897 N 0 3 2 0 0 0 9.1693 1.5292 -2.3241 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 3 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03962082 > 53_R_18_2_1_54 > 61.7952 > 8.80836e-05 > 1 > 53_R_18_2_1_54 > 53_R_18_2_1_54 > ZINC03962082-2832 $$$$ ZINC03962101 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.5271 5.5833 1.7643 C 0 0 0 0 0 0 -2.8999 4.2844 2.3270 N 0 0 0 0 0 0 -2.1317 3.1136 2.2689 C 0 0 0 0 0 0 -2.8690 2.1126 2.8505 C 0 0 0 0 0 0 -4.1000 2.6613 3.2878 C 0 0 0 0 0 0 -4.0943 3.9921 2.9938 C 0 0 0 0 0 0 -5.1652 4.9831 3.2635 C 0 0 0 0 0 0 -6.3426 4.6750 3.1124 O 0 0 0 0 0 0 -4.7745 6.1688 3.7468 N 0 0 0 0 0 0 -5.6673 7.2651 4.1040 C 0 0 0 0 0 0 -5.9867 8.1253 2.8640 C 0 0 0 0 0 0 -6.8622 9.3347 3.2293 C 0 0 0 0 0 0 -6.2138 10.1824 4.3350 C 0 0 0 0 0 0 -5.9001 9.3279 5.5732 C 0 0 0 0 0 0 -5.0204 8.1206 5.2106 C 0 0 0 0 0 0 -0.7634 3.0631 1.6290 C 0 0 1 0 0 0 -0.9131 3.3899 0.5984 H 0 0 0 0 0 0 0.2439 4.0311 2.2564 C 0 0 0 0 0 0 1.1845 4.6947 1.4359 C 0 0 0 0 0 0 2.1172 5.5864 1.9994 C 0 0 0 0 0 0 2.1152 5.8260 3.3859 C 0 0 0 0 0 0 1.1771 5.1779 4.2100 C 0 0 0 0 0 0 0.2438 4.2858 3.6490 C 0 0 0 0 0 0 0.6405 1.4179 0.3956 C 0 0 0 0 0 0 0.3543 1.1538 2.8234 C 0 0 0 0 0 0 -3.4067 6.1055 1.3850 H 0 0 0 0 0 0 -2.0489 6.1967 2.5290 H 0 0 0 0 0 0 -1.8425 5.4719 0.9255 H 0 0 0 0 0 0 -2.5866 1.0761 2.9622 H 0 0 0 0 0 0 -4.9162 2.1483 3.7801 H 0 0 0 0 0 0 -3.7925 6.2916 3.9244 H 0 0 0 0 0 0 -6.6014 6.8537 4.4952 H 0 0 0 0 0 0 -5.0631 8.4765 2.4024 H 0 0 0 0 0 0 -6.4998 7.5227 2.1127 H 0 0 0 0 0 0 -7.8419 8.9878 3.5619 H 0 0 0 0 0 0 -7.0392 9.9480 2.3449 H 0 0 0 0 0 0 -6.8764 11.0047 4.6091 H 0 0 0 0 0 0 -5.2972 10.6399 3.9597 H 0 0 0 0 0 0 -6.8319 8.9802 6.0221 H 0 0 0 0 0 0 -5.4046 9.9376 6.3298 H 0 0 0 0 0 0 -4.8520 7.5153 6.1026 H 0 0 0 0 0 0 -4.0421 8.4783 4.8868 H 0 0 0 0 0 0 1.2004 4.5373 0.3666 H 0 0 0 0 0 0 2.8350 6.0951 1.3699 H 0 0 0 0 0 0 2.8300 6.5139 3.8173 H 0 0 0 0 0 0 1.1732 5.3721 5.2742 H 0 0 0 0 0 0 -0.4758 3.8093 4.3010 H 0 0 0 0 0 0 0.8965 0.3597 0.3223 H 0 0 0 0 0 0 1.5720 1.9806 0.4757 H 0 0 0 0 0 0 0.1533 1.6971 -0.5401 H 0 0 0 0 0 0 1.3166 1.6247 3.0326 H 0 0 0 0 0 0 -0.2958 1.3308 3.6809 H 0 0 0 0 0 0 0.5217 0.0776 2.7605 H 0 0 0 0 0 0 -0.2428 1.6663 1.5614 N 0 3 0 0 0 0 -1.0768 1.1183 1.3995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 54 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03962101 > 16_R_54_3_18_17 > 36.6013 > 4.31908e-05 > 1 > 16_R_54_3_18_17 > 16_R_54_3_18_17 > ZINC03962101-2833 $$$$ ZINC03962115 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -8.2378 6.1112 -6.2032 C 0 0 0 0 0 0 -7.1058 6.7641 -5.4011 C 0 0 0 0 0 0 -6.3007 5.7461 -4.5811 C 0 0 0 0 0 0 -5.1687 6.4056 -3.7801 C 0 0 0 0 0 0 -4.4277 5.4119 -3.0158 N 0 0 0 0 0 0 -3.3818 5.6997 -2.2362 C 0 0 0 0 0 0 -2.9620 6.8437 -2.0793 O 0 0 0 0 0 0 -2.7795 4.5435 -1.5216 C 0 0 0 0 0 0 -2.6866 3.2399 -1.9200 C 0 0 0 0 0 0 -1.9637 2.5321 -0.9260 C 0 0 0 0 0 0 -1.5985 3.4193 0.0541 C 0 0 0 0 0 0 -2.1404 4.6623 -0.2837 N 0 0 0 0 0 0 -2.0628 5.8817 0.5214 C 0 0 0 0 0 0 -0.7785 3.1926 1.3013 C 0 0 1 0 0 0 -0.2800 4.1257 1.5677 H 0 0 0 0 0 0 -1.6634 2.7986 2.4827 C 0 0 0 0 0 0 -2.6151 1.7585 2.3650 C 0 0 0 0 0 0 -3.4073 1.3914 3.4695 C 0 0 0 0 0 0 -3.2561 2.0589 4.6988 C 0 0 0 0 0 0 -2.3156 3.0979 4.8236 C 0 0 0 0 0 0 -1.5226 3.4677 3.7205 C 0 0 0 0 0 0 1.2967 2.6730 0.0392 C 0 0 0 0 0 0 1.0172 1.7523 2.2945 C 0 0 0 0 0 0 -7.8513 5.3766 -6.9105 H 0 0 0 0 0 0 -8.9485 5.6057 -5.5485 H 0 0 0 0 0 0 -8.7903 6.8585 -6.7740 H 0 0 0 0 0 0 -7.5274 7.5204 -4.7373 H 0 0 0 0 0 0 -6.4412 7.2935 -6.0855 H 0 0 0 0 0 0 -5.8847 4.9936 -5.2528 H 0 0 0 0 0 0 -6.9737 5.2211 -3.9014 H 0 0 0 0 0 0 -5.5752 7.1551 -3.0979 H 0 0 0 0 0 0 -4.4846 6.9278 -4.4521 H 0 0 0 0 0 0 -4.7309 4.4528 -3.0603 H 0 0 0 0 0 0 -3.0871 2.8407 -2.8419 H 0 0 0 0 0 0 -1.7278 1.4780 -0.9554 H 0 0 0 0 0 0 -1.2593 6.5208 0.1531 H 0 0 0 0 0 0 -3.0022 6.4334 0.4643 H 0 0 0 0 0 0 -1.9009 5.6599 1.5746 H 0 0 0 0 0 0 -2.7623 1.2381 1.4296 H 0 0 0 0 0 0 -4.1407 0.6019 3.3755 H 0 0 0 0 0 0 -3.8696 1.7800 5.5449 H 0 0 0 0 0 0 -2.2104 3.6141 5.7684 H 0 0 0 0 0 0 -0.8119 4.2734 3.8412 H 0 0 0 0 0 0 2.0409 1.9019 -0.1659 H 0 0 0 0 0 0 1.8255 3.5671 0.3738 H 0 0 0 0 0 0 0.8185 2.9082 -0.9126 H 0 0 0 0 0 0 1.4482 2.5924 2.8417 H 0 0 0 0 0 0 0.3462 1.2167 2.9682 H 0 0 0 0 0 0 1.8257 1.0608 2.0523 H 0 0 0 0 0 0 0.3213 2.2119 1.0629 N 0 3 0 0 0 0 -0.1442 1.4015 0.6807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 50 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03962115 > 14_R_50_11_16_15 > 25.543 > 4.07361e-05 > 1 > 14_R_50_11_16_15 > 14_R_50_11_16_15 > ZINC03962115-2834 $$$$ ZINC03962296 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.8938 5.5199 2.1878 C 0 0 0 0 0 0 5.3455 6.1893 0.8680 C 0 0 1 0 0 0 6.3787 5.8799 0.6977 H 0 0 0 0 0 0 4.5281 5.6797 -0.3418 C 0 0 0 0 0 0 3.1124 6.2567 -0.3378 C 0 0 0 0 0 0 2.0267 5.6026 -0.2796 N 0 0 0 0 0 0 2.2000 4.2050 -0.2514 O 0 0 0 0 0 0 1.1157 3.5528 0.2671 C 0 0 0 0 0 0 0.1336 4.1167 0.7575 O 0 0 0 0 0 0 1.2679 2.0694 0.2223 C 0 0 0 0 0 0 0.2786 1.2573 0.8241 C 0 0 0 0 0 0 0.3915 -0.1466 0.8037 C 0 0 0 0 0 0 1.4953 -0.7554 0.1786 C 0 0 0 0 0 0 2.4852 0.0402 -0.4275 C 0 0 0 0 0 0 2.3737 1.4448 -0.4069 C 0 0 0 0 0 0 3.1409 7.7832 -0.3153 C 0 0 2 0 0 0 3.6395 8.1061 -1.2308 H 0 0 0 0 0 0 3.9688 8.2761 0.8944 C 0 0 0 0 0 0 6.2026 8.2449 2.0065 C 0 0 0 0 0 0 6.6210 9.6613 1.6659 C 0 0 0 0 0 0 7.6545 9.8861 0.7298 C 0 0 0 0 0 0 8.0293 11.2015 0.3954 C 0 0 0 0 0 0 7.3774 12.2949 0.9958 C 0 0 0 0 0 0 6.3540 12.0749 1.9366 C 0 0 0 0 0 0 5.9768 10.7611 2.2742 C 0 0 0 0 0 0 1.7389 8.4275 -0.3285 C 0 0 0 0 0 0 3.8731 5.7849 2.4675 H 0 0 0 0 0 0 4.9182 4.4325 2.0943 H 0 0 0 0 0 0 5.5439 5.7689 3.0270 H 0 0 0 0 0 0 4.5337 4.5896 -0.3597 H 0 0 0 0 0 0 5.0102 5.9786 -1.2736 H 0 0 0 0 0 0 -0.5779 1.7094 1.3058 H 0 0 0 0 0 0 -0.3720 -0.7567 1.2654 H 0 0 0 0 0 0 1.5787 -1.8329 0.1602 H 0 0 0 0 0 0 3.3277 -0.4310 -0.9134 H 0 0 0 0 0 0 3.1437 2.0281 -0.8889 H 0 0 0 0 0 0 4.0376 9.3635 0.8443 H 0 0 0 0 0 0 3.4433 8.0477 1.8239 H 0 0 0 0 0 0 5.6930 8.2179 2.9718 H 0 0 0 0 0 0 7.1100 7.6480 2.1178 H 0 0 0 0 0 0 8.1812 9.0635 0.2662 H 0 0 0 0 0 0 8.8248 11.3787 -0.3160 H 0 0 0 0 0 0 7.6706 13.3050 0.7429 H 0 0 0 0 0 0 5.8653 12.9194 2.4039 H 0 0 0 0 0 0 5.1943 10.6161 3.0066 H 0 0 0 0 0 0 1.1557 8.1528 0.5524 H 0 0 0 0 0 0 1.7992 9.5161 -0.3563 H 0 0 0 0 0 0 1.1668 8.1178 -1.2053 H 0 0 0 0 0 0 5.3396 7.6847 0.9339 N 0 3 1 0 0 0 5.7905 8.0022 0.0858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 49 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03962296 > 2_S_49_4_1_3 > 16_S_5_18_26_17 > 49_S_2_19_18_50 > 56.1624 > 0.000116317 > 1 > 2_S_49_4_1_3 > 16_S_5_18_26_17 > 49_S_2_19_18_50 > 2_S_49_4_1_3 > 16_S_5_18_26_17 > 49_S_2_19_18_50 > ZINC03962296-2835 $$$$ ZINC03962305 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.9382 10.1248 -0.8835 C 0 0 0 0 0 0 2.6890 9.6567 0.4347 O 0 0 0 0 0 0 1.9554 8.5015 0.5847 C 0 0 0 0 0 0 1.8426 7.9857 1.8909 C 0 0 0 0 0 0 1.1073 6.8117 2.1423 C 0 0 0 0 0 0 0.4573 6.1434 1.0828 C 0 0 0 0 0 0 0.5811 6.6419 -0.2299 C 0 0 0 0 0 0 1.3199 7.8151 -0.4799 C 0 0 0 0 0 0 -0.2921 4.9652 1.3119 N 0 0 0 0 0 0 -1.2630 4.8297 2.2437 C 0 0 0 0 0 0 -1.7608 3.5936 2.2343 N 0 0 0 0 0 0 -1.0445 3.0545 1.2113 C 0 0 0 0 0 0 -0.1542 3.8270 0.5983 N 0 0 0 0 0 0 -1.2731 1.7480 0.8539 O 0 0 0 0 0 0 -0.4964 1.2278 -0.2169 C 0 0 0 0 0 0 -1.7660 5.8486 3.1669 C 0 0 0 0 0 0 -2.1293 7.1336 2.7115 C 0 0 0 0 0 0 -2.6209 8.0997 3.6115 C 0 0 0 0 0 0 -2.7660 7.7886 4.9877 C 0 0 0 0 0 0 -2.4061 6.5008 5.4342 C 0 0 0 0 0 0 -1.9138 5.5374 4.5333 C 0 0 0 0 0 0 -3.2425 8.6656 5.9382 O 0 0 0 0 0 0 -3.7124 9.9339 5.5064 C 0 0 0 0 0 0 -4.2647 10.6245 6.7610 C 0 0 0 0 0 0 3.5779 11.0062 -0.8378 H 0 0 0 0 0 0 3.4551 9.3742 -1.4833 H 0 0 0 0 0 0 2.0141 10.4147 -1.3852 H 0 0 0 0 0 0 2.3385 8.4935 2.7051 H 0 0 0 0 0 0 1.0495 6.4247 3.1490 H 0 0 0 0 0 0 0.1068 6.1194 -1.0487 H 0 0 0 0 0 0 1.3859 8.1651 -1.4989 H 0 0 0 0 0 0 -0.7726 0.1888 -0.3947 H 0 0 0 0 0 0 0.5691 1.2544 0.0163 H 0 0 0 0 0 0 -0.6717 1.7821 -1.1401 H 0 0 0 0 0 0 -2.0357 7.3777 1.6624 H 0 0 0 0 0 0 -2.8812 9.0653 3.2057 H 0 0 0 0 0 0 -2.5167 6.2345 6.4753 H 0 0 0 0 0 0 -1.6557 4.5474 4.8846 H 0 0 0 0 0 0 -2.8973 10.5165 5.0731 H 0 0 0 0 0 0 -4.4990 9.8308 4.7563 H 0 0 0 0 0 0 -4.5517 11.6530 6.5358 H 0 0 0 0 0 0 -5.1676 10.1074 7.0908 H 0 0 0 0 0 0 -3.6824 10.9637 8.7126 H 0 0 0 0 0 0 -2.9974 9.6367 8.0095 H 0 0 0 0 0 0 -3.2763 10.5996 7.8616 N 0 3 0 0 0 0 -2.4563 11.1386 7.6207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 45 1 0 0 0 43 45 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03962305 > 31.4107 > 5.54456e-05 > 1 > ZINC03962305-2836 $$$$ ZINC03962655 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.7575 2.5926 -3.8506 C 0 0 0 0 0 0 4.0585 1.9127 -3.2850 C 0 0 0 0 0 0 5.0011 0.7193 -3.0446 C 0 0 0 0 0 0 4.4625 -0.1692 -2.0227 N 0 0 0 0 0 0 3.0818 -0.6085 -2.2140 C 0 0 0 0 0 0 2.1356 0.5765 -2.4887 C 0 0 0 0 0 0 5.1980 -0.5456 -0.9490 C 0 0 0 0 0 0 6.3503 -1.3310 -1.1648 C 0 0 0 0 0 0 7.1341 -1.7644 -0.0797 C 0 0 0 0 0 0 6.7723 -1.4098 1.2318 C 0 0 0 0 0 0 5.6330 -0.6141 1.4536 C 0 0 0 0 0 0 4.8405 -0.1664 0.3756 C 0 0 0 0 0 0 3.6891 0.7065 0.6526 C 0 0 0 0 0 0 2.4713 0.1690 1.1195 C 0 0 0 0 0 0 1.3377 0.9904 1.2667 C 0 0 0 0 0 0 1.4142 2.3646 0.9565 C 0 0 0 0 0 0 2.6463 2.9204 0.5556 C 0 0 0 0 0 0 3.7761 2.0937 0.4103 C 0 0 0 0 0 0 0.1718 3.2357 1.0373 C 0 0 0 0 0 0 -0.8183 2.8545 0.0413 N 0 0 0 0 0 0 -2.1145 2.5750 0.1917 C 0 0 0 0 0 0 -2.7320 2.2922 -0.9461 N 0 0 0 0 0 0 -1.7007 2.4507 -1.8219 C 0 0 0 0 0 0 -0.5209 2.7722 -1.2850 N 0 0 0 0 0 0 2.1182 3.1755 -4.6993 H 0 0 0 0 0 0 0.7565 2.2356 -4.0971 H 0 0 0 0 0 0 1.6731 3.2625 -2.9927 H 0 0 0 0 0 0 4.0644 2.5653 -2.4104 H 0 0 0 0 0 0 4.4308 2.5073 -4.1207 H 0 0 0 0 0 0 5.9869 1.0825 -2.7454 H 0 0 0 0 0 0 5.1488 0.1516 -3.9649 H 0 0 0 0 0 0 3.0589 -1.3101 -3.0494 H 0 0 0 0 0 0 2.7354 -1.1715 -1.3452 H 0 0 0 0 0 0 1.9904 1.1591 -1.5810 H 0 0 0 0 0 0 1.1500 0.1999 -2.7662 H 0 0 0 0 0 0 6.6332 -1.6228 -2.1655 H 0 0 0 0 0 0 8.0102 -2.3734 -0.2526 H 0 0 0 0 0 0 7.3717 -1.7426 2.0680 H 0 0 0 0 0 0 5.3707 -0.3331 2.4637 H 0 0 0 0 0 0 2.3985 -0.8883 1.3332 H 0 0 0 0 0 0 0.4043 0.5558 1.5962 H 0 0 0 0 0 0 2.7261 3.9771 0.3429 H 0 0 0 0 0 0 4.7150 2.5189 0.0857 H 0 0 0 0 0 0 -0.2679 3.1466 2.0318 H 0 0 0 0 0 0 0.4225 4.2873 0.8925 H 0 0 0 0 0 0 -2.6170 2.5779 1.1493 H 0 0 0 0 0 0 -1.8200 2.3121 -2.8869 H 0 0 0 0 0 0 2.6680 1.4623 -3.5552 N 0 3 0 0 0 0 2.7223 0.8855 -4.3818 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 48 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03962655 > 61.1318 > 9.97563e-05 > 1 > ZINC03962655-2837 $$$$ ZINC03962930 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.2534 5.5567 -1.7380 C 0 0 0 0 0 0 -3.5380 6.3259 0.5749 C 0 0 0 0 0 0 -2.4969 4.1330 0.1449 C 0 0 0 0 0 0 -1.2154 3.4731 -0.4197 C 0 0 1 0 0 0 -1.1405 3.6592 -1.4910 H 0 0 0 0 0 0 0.0585 4.0949 0.1879 C 0 0 0 0 0 0 1.3240 3.4623 -0.3975 C 0 0 0 0 0 0 1.3082 1.9573 -0.2398 C 0 0 0 0 0 0 2.5184 1.2409 -0.1559 C 0 0 0 0 0 0 2.4721 -0.1547 0.0165 C 0 0 0 0 0 0 3.6649 -0.9032 0.1031 C 0 0 0 0 0 0 3.6049 -2.2984 0.2797 C 0 0 0 0 0 0 2.3565 -2.9414 0.3700 C 0 0 0 0 0 0 1.1707 -2.1861 0.2833 C 0 0 0 0 0 0 1.2071 -0.7910 0.1058 C 0 0 0 0 0 0 0.0547 -0.0955 0.0267 N 0 0 0 0 0 0 0.0960 1.2369 -0.1595 C 0 0 0 0 0 0 -1.2697 1.9258 -0.2570 C 0 0 2 0 0 0 -1.7332 1.7041 0.7062 H 0 0 0 0 0 0 -2.1587 1.3297 -1.3488 C 0 0 0 0 0 0 -1.6709 1.1568 -2.6642 C 0 0 0 0 0 0 -2.5089 0.6363 -3.6695 C 0 0 0 0 0 0 -3.8420 0.2943 -3.3723 C 0 0 0 0 0 0 -4.3334 0.4668 -2.0640 C 0 0 0 0 0 0 -3.4934 0.9734 -1.0563 C 0 0 0 0 0 0 -5.6243 0.1593 -1.7581 O 0 0 0 0 0 0 -4.2388 5.0896 -1.7909 H 0 0 0 0 0 0 -3.3535 6.5855 -2.0879 H 0 0 0 0 0 0 -2.6044 5.0410 -2.4461 H 0 0 0 0 0 0 -3.0834 6.3731 1.5660 H 0 0 0 0 0 0 -3.6409 7.3521 0.2175 H 0 0 0 0 0 0 -4.5396 5.9051 0.6826 H 0 0 0 0 0 0 -3.3825 3.5425 -0.0946 H 0 0 0 0 0 0 -2.4320 4.1289 1.2350 H 0 0 0 0 0 0 0.0609 3.9502 1.2704 H 0 0 0 0 0 0 0.0934 5.1714 0.0201 H 0 0 0 0 0 0 2.2073 3.8729 0.0953 H 0 0 0 0 0 0 1.4187 3.6980 -1.4588 H 0 0 0 0 0 0 3.4690 1.7500 -0.2180 H 0 0 0 0 0 0 4.6269 -0.4165 0.0353 H 0 0 0 0 0 0 4.5166 -2.8781 0.3464 H 0 0 0 0 0 0 2.3079 -4.0130 0.5053 H 0 0 0 0 0 0 0.2121 -2.6765 0.3505 H 0 0 0 0 0 0 -0.6459 1.4041 -2.9045 H 0 0 0 0 0 0 -2.1267 0.4912 -4.6701 H 0 0 0 0 0 0 -4.4743 -0.1022 -4.1537 H 0 0 0 0 0 0 -3.8849 1.0776 -0.0548 H 0 0 0 0 0 0 -6.0609 -0.3615 -2.4168 H 0 0 0 0 0 0 -2.7117 5.5177 -0.3549 N 0 3 0 0 0 0 -1.8031 5.9614 -0.3790 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 49 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03962930 > 4_S_3_18_6_5 > 18_S_17_20_4_19 > 25.4024 > 9.77743e-05 > 1 > 4_S_3_18_6_5 > 18_S_17_20_4_19 > 4_S_3_18_6_5 > 18_S_17_20_4_19 > ZINC03962930-2838 $$$$ ZINC03963347 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.4256 -0.7820 -0.1749 C 0 0 0 0 0 0 -6.2076 1.3281 -1.1343 C 0 0 0 0 0 0 -4.4262 1.3567 0.5944 C 0 0 0 0 0 0 -3.6970 2.6459 0.1589 C 0 0 0 0 0 0 -2.5478 1.7768 -0.0347 N 0 0 0 0 0 0 -3.0221 0.8378 0.9691 C 0 0 0 0 0 0 -1.2481 2.2938 0.0516 C 0 0 0 0 0 0 -1.0546 3.5056 0.1089 O 0 0 0 0 0 0 -0.1139 1.3008 0.0648 C 0 0 0 0 0 0 1.2356 1.7443 0.1300 C 0 0 0 0 0 0 1.9717 0.5946 0.1168 C 0 0 0 0 0 0 1.0803 -0.4669 0.0126 N 0 0 0 0 0 0 -0.2005 -0.0258 0.0092 N 0 0 0 0 0 0 1.3331 -1.8551 -0.0873 C 0 0 0 0 0 0 0.6104 -2.7780 0.6921 C 0 0 0 0 0 0 0.8932 -4.1493 0.5633 C 0 0 0 0 0 0 1.8877 -4.5539 -0.3420 C 0 0 0 0 0 0 2.5809 -3.6767 -1.1007 N 0 0 0 0 0 0 2.3085 -2.3620 -0.9719 C 0 0 0 0 0 0 2.1610 -5.8979 -0.4621 O 0 0 0 0 0 0 3.1929 -6.2930 -1.3600 C 0 0 0 0 0 0 3.4221 0.4360 0.1861 C 0 0 0 0 0 0 4.0186 -0.4504 1.1106 C 0 0 0 0 0 0 5.4186 -0.5947 1.1651 C 0 0 0 0 0 0 6.2372 0.1549 0.2998 C 0 0 0 0 0 0 5.6539 1.0507 -0.6159 C 0 0 0 0 0 0 4.2533 1.1915 -0.6686 C 0 0 0 0 0 0 -6.1643 -0.7980 0.6283 H 0 0 0 0 0 0 -5.8530 -1.3033 -1.0330 H 0 0 0 0 0 0 -4.5658 -1.3675 0.1493 H 0 0 0 0 0 0 -5.9280 2.3084 -1.5189 H 0 0 0 0 0 0 -6.6188 0.7673 -1.9753 H 0 0 0 0 0 0 -7.0063 1.4700 -0.4042 H 0 0 0 0 0 0 -5.0854 1.4958 1.4534 H 0 0 0 0 0 0 -3.5609 3.3648 0.9728 H 0 0 0 0 0 0 -4.0283 3.1379 -0.7556 H 0 0 0 0 0 0 -2.7953 -0.2045 0.7447 H 0 0 0 0 0 0 -2.7102 1.1061 1.9829 H 0 0 0 0 0 0 1.6010 2.7595 0.1896 H 0 0 0 0 0 0 -0.1455 -2.4390 1.3846 H 0 0 0 0 0 0 0.3649 -4.8853 1.1506 H 0 0 0 0 0 0 2.8831 -1.6984 -1.6012 H 0 0 0 0 0 0 4.1535 -5.8596 -1.0774 H 0 0 0 0 0 0 3.2987 -7.3772 -1.3368 H 0 0 0 0 0 0 2.9604 -6.0038 -2.3859 H 0 0 0 0 0 0 3.4005 -1.0254 1.7847 H 0 0 0 0 0 0 5.8657 -1.2788 1.8724 H 0 0 0 0 0 0 7.3120 0.0459 0.3411 H 0 0 0 0 0 0 6.2817 1.6303 -1.2778 H 0 0 0 0 0 0 3.8143 1.8810 -1.3753 H 0 0 0 0 0 0 -5.0557 0.6104 -0.5330 N 0 3 0 0 0 0 -4.3263 0.5586 -1.2354 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 51 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 51 1 0 0 0 3 6 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03963347 > 14.8444 > 0.000104699 > 1 > ZINC03963347-2839 $$$$ ZINC03965267 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.5426 -0.1737 -2.9723 C 0 0 0 0 0 0 -1.2317 -0.8980 -2.6263 C 0 0 0 0 0 0 -0.0377 -0.3259 -3.4072 C 0 0 0 0 0 0 -0.9697 -0.9077 -1.1203 C 0 0 0 0 0 0 -0.9915 -2.0912 -0.4789 C 0 0 0 0 0 0 -0.7632 -2.3870 0.9203 C 0 0 0 0 0 0 -0.0997 -1.6836 1.8597 C 0 0 0 0 0 0 0.4564 -0.3164 1.6754 C 0 0 0 0 0 0 1.3443 0.0626 2.4475 O 0 0 0 0 0 0 -0.0507 0.6418 0.6745 C 0 0 0 0 0 0 -0.6907 0.3662 -0.4764 C 0 0 0 0 0 0 0.1941 1.9221 0.9858 O 0 0 0 0 0 0 0.0774 -2.2576 3.2713 C 0 0 0 0 0 0 1.6716 -2.3951 5.1749 C 0 0 0 0 0 0 3.0607 -1.9344 5.5735 C 0 0 0 0 0 0 3.9945 -2.8483 6.1093 C 0 0 0 0 0 0 5.2891 -2.4146 6.4532 C 0 0 0 0 0 0 5.6548 -1.0682 6.2676 C 0 0 0 0 0 0 4.7241 -0.1518 5.7432 C 0 0 0 0 0 0 3.4285 -0.5816 5.3984 C 0 0 0 0 0 0 2.3486 -3.3193 2.9394 C 0 0 0 0 0 0 1.8000 -4.7399 2.9268 C 0 0 0 0 0 0 2.0275 -5.6097 4.0163 C 0 0 0 0 0 0 1.5071 -6.9179 4.0015 C 0 0 0 0 0 0 0.7684 -7.3705 2.8927 C 0 0 0 0 0 0 0.5617 -6.5193 1.7916 C 0 0 0 0 0 0 1.0815 -5.2110 1.8053 C 0 0 0 0 0 0 -2.7673 -0.2618 -4.0359 H 0 0 0 0 0 0 -3.3851 -0.6003 -2.4268 H 0 0 0 0 0 0 -2.5001 0.8903 -2.7388 H 0 0 0 0 0 0 -1.3525 -1.9269 -2.9696 H 0 0 0 0 0 0 0.8810 -0.8662 -3.1769 H 0 0 0 0 0 0 -0.2007 -0.4058 -4.4828 H 0 0 0 0 0 0 0.1304 0.7279 -3.1826 H 0 0 0 0 0 0 -1.2043 -2.9611 -1.0859 H 0 0 0 0 0 0 -1.1564 -3.3465 1.2269 H 0 0 0 0 0 0 -0.9829 1.2371 -1.0467 H 0 0 0 0 0 0 0.7673 1.9120 1.7421 H 0 0 0 0 0 0 -0.4659 -1.5895 3.9422 H 0 0 0 0 0 0 -0.4103 -3.2288 3.3693 H 0 0 0 0 0 0 0.9659 -1.7176 5.6588 H 0 0 0 0 0 0 1.4533 -3.3879 5.5689 H 0 0 0 0 0 0 3.7349 -3.8841 6.2735 H 0 0 0 0 0 0 6.0049 -3.1117 6.8677 H 0 0 0 0 0 0 6.6481 -0.7358 6.5371 H 0 0 0 0 0 0 5.0076 0.8839 5.6129 H 0 0 0 0 0 0 2.7290 0.1437 5.0054 H 0 0 0 0 0 0 2.4386 -2.9699 1.9096 H 0 0 0 0 0 0 3.3710 -3.3327 3.3199 H 0 0 0 0 0 0 2.6122 -5.2982 4.8684 H 0 0 0 0 0 0 1.6831 -7.5843 4.8352 H 0 0 0 0 0 0 0.3765 -8.3786 2.8787 H 0 0 0 0 0 0 0.0145 -6.8803 0.9313 H 0 0 0 0 0 0 0.9340 -4.5863 0.9363 H 0 0 0 0 0 0 1.5054 -2.3502 3.7002 N 0 3 0 0 0 0 1.8824 -1.4375 3.4549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 55 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03965267 > 30.043 > 0.000103646 > 1 > ZINC03965267-2840 $$$$ ZINC03965397 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.3950 1.1727 -0.3754 C 0 0 0 0 0 0 -0.4813 3.1234 0.8858 C 0 0 0 0 0 0 -1.5593 3.5833 -0.1132 C 0 0 0 0 0 0 -1.8499 5.0897 -0.0231 C 0 0 0 0 0 0 -2.9026 5.5079 -1.0289 C 0 0 0 0 0 0 -2.5316 5.7992 -2.3586 C 0 0 0 0 0 0 -3.5102 6.1732 -3.2991 C 0 0 0 0 0 0 -4.8610 6.2615 -2.9163 C 0 0 0 0 0 0 -5.2359 5.9754 -1.5887 C 0 0 0 0 0 0 -4.2583 5.5980 -0.6470 C 0 0 0 0 0 0 -5.7945 6.6241 -3.8399 O 0 0 0 0 0 0 0.3504 1.1374 2.1345 C 0 0 0 0 0 0 1.8609 1.4516 2.2584 C 0 0 0 0 0 0 2.4148 0.9779 3.6131 C 0 0 0 0 0 0 2.1473 -0.5228 3.8444 C 0 0 0 0 0 0 0.6453 -0.8416 3.7036 C 0 0 0 0 0 0 0.0914 -0.3715 2.3476 C 0 0 0 0 0 0 2.7041 -0.9978 5.1782 C 0 0 0 0 0 0 2.2192 -0.4670 6.3949 C 0 0 0 0 0 0 2.7415 -0.9136 7.6242 C 0 0 0 0 0 0 3.7516 -1.8933 7.6467 C 0 0 0 0 0 0 4.2393 -2.4264 6.4389 C 0 0 0 0 0 0 3.7178 -1.9806 5.2090 C 0 0 0 0 0 0 0.5545 0.0950 -0.3720 H 0 0 0 0 0 0 1.3632 1.6532 -0.5242 H 0 0 0 0 0 0 -0.2140 1.3854 -1.2540 H 0 0 0 0 0 0 -0.7992 3.4399 1.8810 H 0 0 0 0 0 0 0.4601 3.6404 0.6903 H 0 0 0 0 0 0 -1.2558 3.3602 -1.1364 H 0 0 0 0 0 0 -2.4884 3.0377 0.0606 H 0 0 0 0 0 0 -2.1871 5.3590 0.9794 H 0 0 0 0 0 0 -0.9425 5.6680 -0.2059 H 0 0 0 0 0 0 -1.4988 5.7425 -2.6696 H 0 0 0 0 0 0 -3.2264 6.3983 -4.3174 H 0 0 0 0 0 0 -6.2699 6.0432 -1.2831 H 0 0 0 0 0 0 -4.5603 5.3836 0.3678 H 0 0 0 0 0 0 -6.6686 6.7273 -3.4961 H 0 0 0 0 0 0 -0.1548 1.6377 2.9636 H 0 0 0 0 0 0 2.4278 0.9603 1.4666 H 0 0 0 0 0 0 2.0480 2.5213 2.1574 H 0 0 0 0 0 0 1.9696 1.5672 4.4160 H 0 0 0 0 0 0 3.4886 1.1685 3.6602 H 0 0 0 0 0 0 2.6741 -1.0738 3.0629 H 0 0 0 0 0 0 0.0835 -0.3714 4.5118 H 0 0 0 0 0 0 0.4887 -1.9163 3.8143 H 0 0 0 0 0 0 -0.9770 -0.5890 2.3065 H 0 0 0 0 0 0 0.5602 -0.9694 1.5658 H 0 0 0 0 0 0 1.4448 0.2851 6.3989 H 0 0 0 0 0 0 2.3684 -0.5056 8.5529 H 0 0 0 0 0 0 4.1526 -2.2363 8.5901 H 0 0 0 0 0 0 5.0151 -3.1788 6.4574 H 0 0 0 0 0 0 4.1057 -2.4024 4.2931 H 0 0 0 0 0 0 -0.2679 1.6472 0.8710 N 0 3 2 0 0 0 -1.1966 1.2461 0.8652 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03965397 > 53_R_12_2_1_54 > 46.1866 > 5.52129e-05 > 1 > 53_R_12_2_1_54 > 53_R_12_2_1_54 > ZINC03965397-2841 $$$$ ZINC03966213 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.8358 -4.2184 -3.8358 C 0 0 0 0 0 0 3.8626 -4.2450 -2.6915 C 0 0 0 0 0 0 4.0706 -4.2042 -0.2048 C 0 0 0 0 0 0 3.8866 -5.6917 0.1357 C 0 0 0 0 0 0 2.9373 -2.3430 -1.3844 C 0 0 0 0 0 0 1.4346 -2.2473 -1.1093 C 0 0 0 0 0 0 0.8087 -3.2980 -0.9503 O 0 0 0 0 0 0 0.8293 -0.9107 -1.0679 C 0 0 0 0 0 0 1.4306 0.3160 -1.1806 C 0 0 0 0 0 0 0.4262 1.3235 -1.0920 C 0 0 0 0 0 0 -0.7665 0.6747 -0.9298 C 0 0 0 0 0 0 -0.5412 -0.6922 -0.9048 N 0 0 0 0 0 0 -1.6028 -1.6757 -0.7424 C 0 0 0 0 0 0 0.4973 2.8092 -1.1723 C 0 0 0 0 0 0 -0.5116 3.4706 -1.4113 O 0 0 0 0 0 0 1.8365 3.4330 -1.0080 C 0 0 0 0 0 0 2.2178 4.4929 -1.8597 C 0 0 0 0 0 0 3.4851 5.0936 -1.7273 C 0 0 0 0 0 0 4.3777 4.6489 -0.7315 C 0 0 0 0 0 0 5.6467 5.2478 -0.5938 C 0 0 0 0 0 0 6.5292 4.8091 0.4124 C 0 0 0 0 0 0 6.1453 3.7729 1.2855 C 0 0 0 0 0 0 4.8792 3.1699 1.1519 C 0 0 0 0 0 0 3.9936 3.6020 0.1426 C 0 0 0 0 0 0 2.7256 3.0019 0.0035 C 0 0 0 0 0 0 2.4859 -3.2115 -4.0652 H 0 0 0 0 0 0 3.2762 -4.6154 -4.7521 H 0 0 0 0 0 0 1.9635 -4.8335 -3.6085 H 0 0 0 0 0 0 4.7340 -3.6390 -2.9474 H 0 0 0 0 0 0 4.2256 -5.2691 -2.5994 H 0 0 0 0 0 0 5.1276 -3.9683 -0.3442 H 0 0 0 0 0 0 3.7407 -3.6325 0.6652 H 0 0 0 0 0 0 2.8359 -5.9433 0.2895 H 0 0 0 0 0 0 4.2823 -6.3543 -0.6342 H 0 0 0 0 0 0 4.4119 -5.9381 1.0600 H 0 0 0 0 0 0 3.1523 -1.8660 -2.3410 H 0 0 0 0 0 0 3.4883 -1.7975 -0.6175 H 0 0 0 0 0 0 2.4862 0.4969 -1.3259 H 0 0 0 0 0 0 -1.7646 1.0846 -0.8320 H 0 0 0 0 0 0 -1.6396 -2.3351 -1.6101 H 0 0 0 0 0 0 -1.4317 -2.2672 0.1575 H 0 0 0 0 0 0 -2.5697 -1.1795 -0.6478 H 0 0 0 0 0 0 1.5357 4.8477 -2.6207 H 0 0 0 0 0 0 3.7641 5.9018 -2.3884 H 0 0 0 0 0 0 5.9464 6.0503 -1.2526 H 0 0 0 0 0 0 7.4983 5.2756 0.5195 H 0 0 0 0 0 0 6.8213 3.4477 2.0634 H 0 0 0 0 0 0 4.5916 2.3839 1.8342 H 0 0 0 0 0 0 2.4273 2.2186 0.6850 H 0 0 0 0 0 0 3.2860 -3.7890 -1.3982 N 0 3 0 0 0 0 2.3671 -4.2195 -1.2966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 50 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 50 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03966213 > 57.9951 > 5.51431e-05 > 1 > ZINC03966213-2842 $$$$ ZINC03966216 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.5258 4.4346 -0.1996 C 0 0 0 0 0 0 -2.0988 4.7187 -0.2570 N 0 0 0 0 0 0 -1.1220 3.7398 -0.1655 C 0 0 0 0 0 0 0.1101 4.3294 -0.2606 C 0 0 0 0 0 0 -0.1138 5.7268 -0.4034 C 0 0 0 0 0 0 -1.4647 5.9557 -0.4008 C 0 0 0 0 0 0 -2.1859 7.2281 -0.5185 C 0 0 0 0 0 0 -3.4149 7.3317 -0.5253 O 0 0 0 0 0 0 -1.3565 8.5094 -0.6291 C 0 0 0 0 0 0 -2.3611 10.1506 -2.1988 C 0 0 0 0 0 0 -3.4953 11.1772 -2.3634 C 0 0 0 0 0 0 -3.3643 12.3163 -1.3421 C 0 0 0 0 0 0 -3.2849 11.7482 0.0824 C 0 0 0 0 0 0 -2.1560 10.7097 0.2060 C 0 0 0 0 0 0 1.4000 3.5892 -0.1968 C 0 0 0 0 0 0 2.4522 4.2231 -0.1303 O 0 0 0 0 0 0 1.3602 2.1017 -0.1528 C 0 0 0 0 0 0 1.8557 1.4884 1.0195 C 0 0 0 0 0 0 1.8357 0.0900 1.1637 C 0 0 0 0 0 0 1.3244 -0.7121 0.1299 C 0 0 0 0 0 0 0.8466 -0.1213 -1.0567 C 0 0 0 0 0 0 0.8666 1.2916 -1.2174 C 0 0 0 0 0 0 0.4028 1.8364 -2.4429 C 0 0 0 0 0 0 -0.0844 1.0017 -3.4667 C 0 0 0 0 0 0 -0.1119 -0.3921 -3.2875 C 0 0 0 0 0 0 0.3553 -0.9517 -2.0852 C 0 0 0 0 0 0 -3.9770 4.9498 0.6490 H 0 0 0 0 0 0 -4.0100 4.7586 -1.1213 H 0 0 0 0 0 0 -3.6962 3.3637 -0.0811 H 0 0 0 0 0 0 -1.3890 2.6970 -0.0425 H 0 0 0 0 0 0 0.6659 6.4698 -0.4946 H 0 0 0 0 0 0 -0.7719 8.6228 0.2847 H 0 0 0 0 0 0 -0.6595 8.4358 -1.4648 H 0 0 0 0 0 0 -1.4041 10.6078 -2.4585 H 0 0 0 0 0 0 -2.5172 9.3261 -2.8974 H 0 0 0 0 0 0 -4.4639 10.6871 -2.2469 H 0 0 0 0 0 0 -3.4850 11.5855 -3.3759 H 0 0 0 0 0 0 -4.2121 12.9988 -1.4286 H 0 0 0 0 0 0 -2.4734 12.9096 -1.5572 H 0 0 0 0 0 0 -4.2413 11.2957 0.3517 H 0 0 0 0 0 0 -3.1254 12.5596 0.7952 H 0 0 0 0 0 0 -2.1699 10.2821 1.2104 H 0 0 0 0 0 0 -1.1860 11.1958 0.0827 H 0 0 0 0 0 0 2.2529 2.0959 1.8213 H 0 0 0 0 0 0 2.2141 -0.3686 2.0663 H 0 0 0 0 0 0 1.3134 -1.7863 0.2480 H 0 0 0 0 0 0 0.4143 2.8996 -2.6276 H 0 0 0 0 0 0 -0.4329 1.4305 -4.3952 H 0 0 0 0 0 0 -0.4820 -1.0340 -4.0743 H 0 0 0 0 0 0 0.3410 -2.0250 -1.9598 H 0 0 0 0 0 0 -2.3104 9.6327 -0.8062 N 0 3 0 0 0 0 -3.2055 9.1769 -0.6337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03966216 > 68.6372 > 4.5769e-05 > 1 > ZINC03966216-2843 $$$$ ZINC03966528 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.5937 8.7322 -10.4675 C 0 0 0 0 0 0 -1.3129 8.0160 -9.3795 C 0 0 0 0 0 0 -0.8421 7.9469 -8.0957 N 0 0 0 0 0 0 -1.8101 7.2318 -7.5258 C 0 0 0 0 0 0 -2.7635 6.8861 -8.4029 N 0 0 0 0 0 0 -2.4739 7.4087 -9.6144 N 0 0 0 0 0 0 -3.9301 6.1452 -8.0904 C 0 0 0 0 0 0 -3.8692 4.9781 -7.2946 C 0 0 0 0 0 0 -5.0417 4.2499 -7.0104 C 0 0 0 0 0 0 -6.2802 4.6803 -7.5244 C 0 0 0 0 0 0 -6.3452 5.8340 -8.3293 C 0 0 0 0 0 0 -5.1728 6.5606 -8.6156 C 0 0 0 0 0 0 -1.9096 6.8840 -6.2260 O 0 0 0 0 0 0 -0.9165 7.4269 -5.3703 C 0 0 0 0 0 0 -1.2265 6.9929 -3.9283 C 0 0 0 0 0 0 -0.2569 7.6358 -2.9223 C 0 0 0 0 0 0 -0.5532 7.1777 -1.4834 C 0 0 0 0 0 0 -1.4584 5.0378 -2.3140 C 0 0 0 0 0 0 -1.1802 5.4628 -3.7661 C 0 0 0 0 0 0 -0.6708 5.2382 0.0392 C 0 0 0 0 0 0 -0.2326 3.7958 0.1957 C 0 0 0 0 0 0 1.1410 3.4770 0.2701 C 0 0 0 0 0 0 1.5453 2.1328 0.3803 C 0 0 0 0 0 0 0.5836 1.1056 0.4173 C 0 0 0 0 0 0 -0.7871 1.4214 0.3576 C 0 0 0 0 0 0 -1.1952 2.7646 0.2524 C 0 0 0 0 0 0 -1.7017 0.4466 0.3894 N 0 0 0 0 0 0 -0.3949 8.0533 -11.2967 H 0 0 0 0 0 0 -1.1985 9.5613 -10.8344 H 0 0 0 0 0 0 0.3559 9.1272 -10.1068 H 0 0 0 0 0 0 -2.9209 4.6284 -6.9155 H 0 0 0 0 0 0 -4.9918 3.3533 -6.4100 H 0 0 0 0 0 0 -7.1799 4.1190 -7.3143 H 0 0 0 0 0 0 -7.2926 6.1581 -8.7362 H 0 0 0 0 0 0 -5.2236 7.4390 -9.2436 H 0 0 0 0 0 0 -0.9234 8.5167 -5.4401 H 0 0 0 0 0 0 0.0748 7.0824 -5.6720 H 0 0 0 0 0 0 -2.2372 7.3357 -3.6969 H 0 0 0 0 0 0 -0.3317 8.7235 -2.9821 H 0 0 0 0 0 0 0.7732 7.3915 -3.1892 H 0 0 0 0 0 0 -1.5320 7.5469 -1.1698 H 0 0 0 0 0 0 0.1800 7.6250 -0.8095 H 0 0 0 0 0 0 -1.3721 3.9520 -2.2510 H 0 0 0 0 0 0 -2.4870 5.2850 -2.0442 H 0 0 0 0 0 0 -1.9163 4.9976 -4.4248 H 0 0 0 0 0 0 -0.2094 5.0821 -4.0890 H 0 0 0 0 0 0 -1.7030 5.3641 0.3724 H 0 0 0 0 0 0 -0.0559 5.8461 0.7058 H 0 0 0 0 0 0 1.8985 4.2484 0.2500 H 0 0 0 0 0 0 2.5954 1.8817 0.4391 H 0 0 0 0 0 0 0.9098 0.0778 0.4981 H 0 0 0 0 0 0 -2.2498 2.9975 0.2063 H 0 0 0 0 0 0 -1.4178 -0.5030 0.5946 H 0 0 0 0 0 0 -2.6738 0.6414 0.5839 H 0 0 0 0 0 0 -0.5154 5.6953 -1.3658 N 0 3 0 0 0 0 0.4120 5.4011 -1.6399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 55 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03966528 > 34.1375 > 9.85135e-05 > 1 > ZINC03966528-2844 $$$$ ZINC03966630 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.3079 -3.0536 0.1307 C 0 0 0 0 0 0 1.9756 -3.1457 0.7962 C 0 0 0 0 0 0 1.0634 -2.1768 1.1607 C 0 0 0 0 0 0 -0.0150 -2.8910 1.7793 C 0 0 0 0 0 0 0.3134 -4.2576 1.7298 C 0 0 0 0 0 0 1.5427 -4.4088 1.1250 O 0 0 0 0 0 0 -0.5655 -5.2175 2.2457 C 0 0 0 0 0 0 -1.7816 -4.7391 2.7818 C 0 0 0 0 0 0 -2.0498 -3.3458 2.7762 C 0 0 0 0 0 0 -1.1548 -2.4453 2.3011 N 0 0 0 0 0 0 -3.3084 -2.9447 3.2892 N 0 0 0 0 0 0 -3.9200 -1.7476 3.1871 C 0 0 0 0 0 0 -3.4466 -0.7385 2.6517 O 0 0 0 0 0 0 -5.2641 -1.6858 3.8528 C 0 0 0 0 0 0 -6.1632 -2.7775 3.7874 C 0 0 0 0 0 0 -7.4256 -2.6971 4.4080 C 0 0 0 0 0 0 -7.8032 -1.5250 5.0899 C 0 0 0 0 0 0 -6.9221 -0.4287 5.1448 C 0 0 0 0 0 0 -5.6602 -0.5075 4.5236 C 0 0 0 0 0 0 1.1347 -0.6845 1.0088 C 0 0 0 0 0 0 -0.1114 -0.1031 0.2966 C 0 0 0 0 0 0 0.7707 2.1135 -0.3862 C 0 0 0 0 0 0 -1.6070 1.8484 0.1962 C 0 0 0 0 0 0 3.9672 -2.3756 0.6725 H 0 0 0 0 0 0 3.7965 -4.0282 0.0901 H 0 0 0 0 0 0 3.2077 -2.6894 -0.8915 H 0 0 0 0 0 0 -0.3210 -6.2694 2.2176 H 0 0 0 0 0 0 -2.4961 -5.4505 3.1746 H 0 0 0 0 0 0 -3.8391 -3.6439 3.7816 H 0 0 0 0 0 0 -5.9055 -3.6791 3.2508 H 0 0 0 0 0 0 -8.1105 -3.5319 4.3565 H 0 0 0 0 0 0 -8.7725 -1.4635 5.5644 H 0 0 0 0 0 0 -7.2163 0.4737 5.6618 H 0 0 0 0 0 0 -4.9911 0.3405 4.5665 H 0 0 0 0 0 0 2.0425 -0.4087 0.4717 H 0 0 0 0 0 0 1.2243 -0.2451 2.0034 H 0 0 0 0 0 0 -1.0167 -0.5200 0.7337 H 0 0 0 0 0 0 -0.1285 -0.4007 -0.7535 H 0 0 0 0 0 0 0.6315 1.9192 -1.4512 H 0 0 0 0 0 0 0.6777 3.1891 -0.2267 H 0 0 0 0 0 0 1.7924 1.8378 -0.1229 H 0 0 0 0 0 0 -2.3086 1.3696 0.8834 H 0 0 0 0 0 0 -1.6844 2.9248 0.3572 H 0 0 0 0 0 0 -1.9351 1.6336 -0.8223 H 0 0 0 0 0 0 -0.2210 1.3711 0.4291 N 0 3 0 0 0 0 -0.0317 1.5725 1.4026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 45 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 45 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03966630 > 15.4798 > 0.000121375 > 1 > ZINC03966630-2845 $$$$ ZINC03967880 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -6.9877 5.6896 -0.0167 C 0 0 0 0 0 0 -6.3185 6.9303 0.0320 C 0 0 0 0 0 0 -4.9102 6.9742 0.0736 C 0 0 0 0 0 0 -4.1878 5.7644 0.0679 C 0 0 0 0 0 0 -4.8470 4.5039 0.0213 C 0 0 0 0 0 0 -6.2556 4.4834 -0.0225 C 0 0 0 0 0 0 -3.9331 3.4713 0.0169 N 0 0 0 0 0 0 -2.7551 4.0947 0.0719 C 0 0 0 0 0 0 -2.8296 5.4537 0.0912 N 0 0 0 0 0 0 -1.7317 6.4071 0.1240 C 0 0 0 0 0 0 -1.1225 6.5836 -1.2799 C 0 0 0 0 0 0 1.2310 6.9829 -0.5430 C 0 0 0 0 0 0 2.4390 7.6408 -1.2042 C 0 0 0 0 0 0 2.0321 7.6998 -2.6728 C 0 0 0 0 0 0 0.5090 7.8840 -2.6423 C 0 0 0 0 0 0 -1.4941 3.5879 0.0915 N 0 0 0 0 0 0 -1.3176 2.3252 0.0859 C 0 0 0 0 0 0 0.0062 1.6684 0.1169 C 0 0 0 0 0 0 1.2004 2.4202 0.3053 C 0 0 0 0 0 0 2.4651 1.7879 0.3312 C 0 0 0 0 0 0 2.5021 0.3957 0.1651 C 0 0 0 0 0 0 1.3514 -0.3412 -0.0148 C 0 0 0 0 0 0 0.0847 0.2625 -0.0429 C 0 0 0 0 0 0 1.6683 -1.6533 -0.1468 O 0 0 0 0 0 0 3.0674 -1.7253 -0.0347 C 0 0 0 0 0 0 3.5783 -0.4291 0.1523 O 0 0 0 0 0 0 -8.0694 5.6612 -0.0460 H 0 0 0 0 0 0 -6.8954 7.8467 0.0422 H 0 0 0 0 0 0 -4.4102 7.9276 0.1203 H 0 0 0 0 0 0 -6.7671 3.5330 -0.0576 H 0 0 0 0 0 0 -2.1039 7.3568 0.5100 H 0 0 0 0 0 0 -0.9953 6.0521 0.8464 H 0 0 0 0 0 0 -0.8347 5.6179 -1.7003 H 0 0 0 0 0 0 -1.8893 6.9890 -1.9432 H 0 0 0 0 0 0 1.1730 7.2034 0.5243 H 0 0 0 0 0 0 1.3061 5.8988 -0.6538 H 0 0 0 0 0 0 3.3657 7.0867 -1.0433 H 0 0 0 0 0 0 2.5845 8.6496 -0.8132 H 0 0 0 0 0 0 2.2808 6.7550 -3.1605 H 0 0 0 0 0 0 2.5442 8.4925 -3.2214 H 0 0 0 0 0 0 0.0375 7.2962 -3.4329 H 0 0 0 0 0 0 0.2440 8.9286 -2.8156 H 0 0 0 0 0 0 -2.1707 1.6399 0.0518 H 0 0 0 0 0 0 1.1506 3.4891 0.4428 H 0 0 0 0 0 0 3.3771 2.3470 0.4794 H 0 0 0 0 0 0 -0.7987 -0.3438 -0.1850 H 0 0 0 0 0 0 3.3347 -2.3518 0.8176 H 0 0 0 0 0 0 3.4871 -2.1593 -0.9434 H 0 0 0 0 0 0 0.0514 7.4911 -1.2838 N 0 3 0 0 0 0 -0.2309 8.3496 -0.8301 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03967880 > 61.2443 > 9.72313e-05 > 1 > ZINC03967880-2846 $$$$ ZINC03967880 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -7.0116 5.6037 0.0891 C 0 0 0 0 0 0 -6.3257 6.8224 0.2717 C 0 0 0 0 0 0 -4.9158 6.8940 0.2182 C 0 0 0 0 0 0 -4.2287 5.7025 -0.0202 C 0 0 0 0 0 0 -4.9228 4.4766 -0.1976 C 0 0 0 0 0 0 -6.3143 4.3999 -0.1524 C 0 0 0 0 0 0 -2.7228 4.0548 -0.3424 C 0 0 0 0 0 0 -2.8620 5.3937 -0.1428 N 0 0 0 0 0 0 -1.8200 6.4305 0.0018 C 0 0 0 0 0 0 -1.0882 6.7227 -1.3300 C 0 0 0 0 0 0 1.2048 7.0590 -0.3767 C 0 0 0 0 0 0 2.4577 7.7683 -0.8825 C 0 0 0 0 0 0 2.1721 7.9440 -2.3696 C 0 0 0 0 0 0 0.6504 8.1225 -2.4501 C 0 0 0 0 0 0 -1.4885 3.4369 -0.5325 N 0 0 0 0 0 0 -1.2432 2.3260 0.0397 C 0 0 0 0 0 0 0.0184 1.5707 -0.1035 C 0 0 0 0 0 0 1.0273 1.9831 -1.0200 C 0 0 0 0 0 0 2.2341 1.2577 -1.1514 C 0 0 0 0 0 0 2.4031 0.1200 -0.3490 C 0 0 0 0 0 0 1.4318 -0.2879 0.5388 C 0 0 0 0 0 0 0.2253 0.4131 0.6877 C 0 0 0 0 0 0 1.8448 -1.4075 1.1824 O 0 0 0 0 0 0 3.1184 -1.7032 0.6638 C 0 0 0 0 0 0 3.4576 -0.7298 -0.2922 O 0 0 0 0 0 0 -8.0965 5.5957 0.1392 H 0 0 0 0 0 0 -6.9002 7.7232 0.4601 H 0 0 0 0 0 0 -4.4259 7.8443 0.3695 H 0 0 0 0 0 0 -6.8592 3.4735 -0.2870 H 0 0 0 0 0 0 -2.2507 7.3383 0.4230 H 0 0 0 0 0 0 -1.1215 6.0506 0.7493 H 0 0 0 0 0 0 -0.7553 5.7957 -1.8005 H 0 0 0 0 0 0 -1.7950 7.1802 -2.0250 H 0 0 0 0 0 0 1.0623 7.1945 0.6968 H 0 0 0 0 0 0 1.2981 5.9873 -0.5666 H 0 0 0 0 0 0 3.3729 7.2045 -0.6910 H 0 0 0 0 0 0 2.5650 8.7431 -0.4025 H 0 0 0 0 0 0 2.4703 7.0433 -2.9100 H 0 0 0 0 0 0 2.7210 8.7800 -2.8079 H 0 0 0 0 0 0 0.2519 7.5978 -3.3211 H 0 0 0 0 0 0 0.3945 9.1775 -2.5649 H 0 0 0 0 0 0 -1.9875 1.8704 0.7005 H 0 0 0 0 0 0 0.8824 2.8556 -1.6392 H 0 0 0 0 0 0 3.0054 1.5565 -1.8467 H 0 0 0 0 0 0 -0.5105 0.0606 1.3962 H 0 0 0 0 0 0 3.8549 -1.7011 1.4690 H 0 0 0 0 0 0 3.1061 -2.6889 0.1958 H 0 0 0 0 0 0 0.0838 7.6248 -1.1676 N 0 3 0 0 0 0 -0.2234 8.4528 -0.6746 H 0 0 0 0 0 0 -3.9576 3.4867 -0.4084 N 0 3 0 0 0 0 -4.1276 2.5072 -0.6003 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 50 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 50 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03967880 > 146.086 > 5.43994e-05 > 1 > ZINC03967880-2847 $$$$ ZINC03968416 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.4397 6.3621 -6.1634 C 0 0 0 0 0 0 1.6020 4.9972 -5.8601 C 0 0 0 0 0 0 0.5916 4.3039 -5.1669 C 0 0 0 0 0 0 -0.5849 4.9775 -4.7705 C 0 0 0 0 0 0 -0.7482 6.3447 -5.0844 C 0 0 0 0 0 0 0.2644 7.0345 -5.7785 C 0 0 0 0 0 0 -1.6647 4.2395 -4.0030 C 0 0 0 0 0 0 -2.8271 4.1094 -1.8399 C 0 0 0 0 0 0 -2.7228 4.3365 -0.3244 C 0 0 0 0 0 0 -1.5514 3.6169 0.1845 N 0 0 0 0 0 0 -0.3100 4.1671 -0.3768 C 0 0 0 0 0 0 -0.3247 4.0498 -1.9188 C 0 0 0 0 0 0 -1.6930 2.3897 0.7485 C 0 0 0 0 0 0 -2.7838 1.8260 0.7573 O 0 0 0 0 0 0 -0.4858 1.8212 1.3338 C 0 0 0 0 0 0 -0.2168 0.4953 1.3529 C 0 0 0 0 0 0 -0.9861 -0.6152 0.7479 C 0 0 0 0 0 0 -1.4070 -1.6469 1.6148 C 0 0 0 0 0 0 -2.1757 -2.7244 1.1371 C 0 0 0 0 0 0 -2.5328 -2.7850 -0.2210 C 0 0 0 0 0 0 -2.1056 -1.7734 -1.1008 C 0 0 0 0 0 0 -1.3208 -0.6947 -0.6356 C 0 0 0 0 0 0 -0.8601 0.3107 -1.6084 N 0 3 0 0 0 0 -1.6798 0.7910 -2.3886 O 0 0 0 0 0 0 0.3155 0.6601 -1.5822 O 0 5 0 0 0 0 2.2139 6.8916 -6.7021 H 0 0 0 0 0 0 2.5021 4.4826 -6.1684 H 0 0 0 0 0 0 0.7323 3.2535 -4.9506 H 0 0 0 0 0 0 -1.6476 6.8786 -4.8111 H 0 0 0 0 0 0 0.1407 8.0800 -6.0266 H 0 0 0 0 0 0 -1.5893 3.1639 -4.1787 H 0 0 0 0 0 0 -2.6331 4.5479 -4.4017 H 0 0 0 0 0 0 -3.0210 3.0525 -2.0345 H 0 0 0 0 0 0 -3.6853 4.6573 -2.2329 H 0 0 0 0 0 0 -3.6483 4.0293 0.1691 H 0 0 0 0 0 0 -2.6225 5.3993 -0.0983 H 0 0 0 0 0 0 -0.2300 5.2144 -0.0805 H 0 0 0 0 0 0 0.5958 3.6951 0.0041 H 0 0 0 0 0 0 -0.1681 3.0124 -2.2045 H 0 0 0 0 0 0 0.5270 4.6007 -2.3212 H 0 0 0 0 0 0 0.2204 2.4812 1.8157 H 0 0 0 0 0 0 0.6909 0.1865 1.8522 H 0 0 0 0 0 0 -1.1564 -1.6069 2.6657 H 0 0 0 0 0 0 -2.4988 -3.5011 1.8165 H 0 0 0 0 0 0 -3.1279 -3.6101 -0.5872 H 0 0 0 0 0 0 -2.3700 -1.8311 -2.1468 H 0 0 0 0 0 0 -1.5895 4.5352 -2.5494 N 0 3 0 0 0 0 -1.5587 5.5426 -2.4822 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 47 48 1 0 0 0 M CHG 3 23 1 25 -1 47 1 M END > ZINC03968416 > 66.2021 > 0.000157691 > 1 > ZINC03968416-2848 $$$$ ZINC03968477 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3821 0.5935 -0.6265 C 0 0 0 0 0 0 -1.2675 1.5743 -0.1413 C 0 0 0 0 0 0 -0.7908 2.8609 0.1750 C 0 0 0 0 0 0 0.5764 3.1709 0.0027 C 0 0 0 0 0 0 1.4634 2.1809 -0.4748 C 0 0 0 0 0 0 0.9828 0.8957 -0.7903 C 0 0 0 0 0 0 1.0841 4.5636 0.3218 C 0 0 0 0 0 0 1.4436 5.2358 -2.0505 C 0 0 0 0 0 0 1.0800 6.2599 -3.1449 C 0 0 0 0 0 0 1.3156 7.6255 -2.6514 N 0 0 0 0 0 0 0.5036 7.9113 -1.4591 C 0 0 0 0 0 0 0.8704 6.9343 -0.3294 C 0 0 0 0 0 0 2.2229 8.5271 -3.1154 C 0 0 0 0 0 0 2.3696 9.6135 -2.5643 O 0 0 0 0 0 0 3.0318 8.0916 -4.2460 C 0 0 0 0 0 0 3.3521 8.8733 -5.3020 C 0 0 0 0 0 0 2.9192 10.2438 -5.6414 C 0 0 0 0 0 0 1.6134 10.7233 -5.3928 C 0 0 0 0 0 0 1.2599 12.0469 -5.7216 C 0 0 0 0 0 0 2.2027 12.9225 -6.3064 C 0 0 0 0 0 0 3.5069 12.4398 -6.5581 C 0 0 0 0 0 0 3.8592 11.1158 -6.2290 C 0 0 0 0 0 0 1.8318 14.3117 -6.6471 N 0 3 0 0 0 0 2.6862 15.0310 -7.1542 O 0 0 0 0 0 0 0.6857 14.6783 -6.4066 O 0 5 0 0 0 0 -0.7486 -0.3965 -0.8626 H 0 0 0 0 0 0 -2.3126 1.3305 -0.0047 H 0 0 0 0 0 0 -1.4879 3.5922 0.5598 H 0 0 0 0 0 0 2.5175 2.3877 -0.5990 H 0 0 0 0 0 0 1.6603 0.1336 -1.1514 H 0 0 0 0 0 0 0.6255 4.8794 1.2611 H 0 0 0 0 0 0 2.1620 4.5477 0.4956 H 0 0 0 0 0 0 2.5229 5.2458 -1.8861 H 0 0 0 0 0 0 1.1920 4.2357 -2.4076 H 0 0 0 0 0 0 0.0230 6.1687 -3.4019 H 0 0 0 0 0 0 1.6013 6.0169 -4.0703 H 0 0 0 0 0 0 -0.5519 7.8182 -1.7203 H 0 0 0 0 0 0 0.6117 8.9362 -1.0966 H 0 0 0 0 0 0 0.2276 7.1196 0.5332 H 0 0 0 0 0 0 1.8947 7.1267 -0.0024 H 0 0 0 0 0 0 3.4555 7.0998 -4.2330 H 0 0 0 0 0 0 4.0051 8.4301 -6.0407 H 0 0 0 0 0 0 0.8635 10.0831 -4.9555 H 0 0 0 0 0 0 0.2561 12.3938 -5.5222 H 0 0 0 0 0 0 4.2459 13.0906 -7.0038 H 0 0 0 0 0 0 4.8665 10.7766 -6.4253 H 0 0 0 0 0 0 0.7425 5.5174 -0.7641 N 0 3 0 0 0 0 -0.2402 5.3645 -0.9457 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 47 48 1 0 0 0 M CHG 3 23 1 25 -1 47 1 M END > ZINC03968477 > 68.1029 > 6.67798e-05 > 1 > ZINC03968477-2849 $$$$ ZINC03968910 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.7364 4.8601 1.3738 C 0 0 0 0 0 0 0.0888 3.9964 0.4504 O 0 0 0 0 0 0 0.6267 2.7477 0.2357 C 0 0 0 0 0 0 1.8216 2.2774 0.8337 C 0 0 0 0 0 0 2.2991 0.9823 0.5518 C 0 0 0 0 0 0 1.5906 0.1397 -0.3302 C 0 0 0 0 0 0 0.3982 0.6019 -0.9241 C 0 0 0 0 0 0 -0.0739 1.8972 -0.6411 C 0 0 0 0 0 0 2.1097 -1.2464 -0.6476 C 0 0 0 0 0 0 2.9776 -1.2362 -1.9160 C 0 0 0 0 0 0 4.2909 -2.6621 -3.4865 C 0 0 1 0 0 0 3.7688 -2.1963 -4.3244 H 0 0 0 0 0 0 5.7474 -2.1769 -3.3846 C 0 0 0 0 0 0 6.5474 -3.4248 -3.7437 C 0 0 0 0 0 0 7.7707 -3.4338 -3.7703 O 0 0 0 0 0 0 5.7388 -4.4693 -3.9568 N 0 0 0 0 0 0 4.4588 -4.1371 -3.7835 C 0 0 0 0 0 0 3.4912 -4.8890 -3.7298 O 0 0 0 0 0 0 6.2067 -5.8254 -4.2622 C 0 0 0 0 0 0 6.5254 -6.6285 -2.9894 C 0 0 0 0 0 0 6.9975 -8.0290 -3.3181 C 0 0 0 0 0 0 6.0670 -9.0838 -3.4303 C 0 0 0 0 0 0 6.5082 -10.3845 -3.7420 C 0 0 0 0 0 0 7.8791 -10.6347 -3.9438 C 0 0 0 0 0 0 8.8096 -9.5834 -3.8351 C 0 0 0 0 0 0 8.3701 -8.2822 -3.5235 C 0 0 0 0 0 0 0.7775 4.4201 2.3711 H 0 0 0 0 0 0 1.7463 5.1097 1.0458 H 0 0 0 0 0 0 0.1756 5.7919 1.4486 H 0 0 0 0 0 0 2.3878 2.8944 1.5153 H 0 0 0 0 0 0 3.2105 0.6502 1.0278 H 0 0 0 0 0 0 -0.1720 -0.0238 -1.5956 H 0 0 0 0 0 0 -0.9896 2.2488 -1.0955 H 0 0 0 0 0 0 2.6755 -1.6133 0.2108 H 0 0 0 0 0 0 1.2559 -1.9169 -0.7642 H 0 0 0 0 0 0 2.3918 -0.8576 -2.7561 H 0 0 0 0 0 0 3.8152 -0.5491 -1.7814 H 0 0 0 0 0 0 5.9678 -1.3846 -4.1018 H 0 0 0 0 0 0 6.0296 -1.8331 -2.3890 H 0 0 0 0 0 0 5.4563 -6.3552 -4.8532 H 0 0 0 0 0 0 7.0957 -5.7744 -4.8950 H 0 0 0 0 0 0 7.2996 -6.1283 -2.4051 H 0 0 0 0 0 0 5.6463 -6.6988 -2.3477 H 0 0 0 0 0 0 5.0123 -8.9040 -3.2810 H 0 0 0 0 0 0 5.7958 -11.1927 -3.8276 H 0 0 0 0 0 0 8.2174 -11.6329 -4.1831 H 0 0 0 0 0 0 9.8613 -9.7764 -3.9919 H 0 0 0 0 0 0 9.0931 -7.4825 -3.4459 H 0 0 0 0 0 0 3.4908 -2.5835 -2.2423 N 0 3 0 0 0 0 2.7080 -3.2124 -2.3990 H 0 0 0 0 0 0 4.0188 -2.9632 -1.4690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 49 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03968910 > 11_S_49_17_13_12 > 2.08743 > 8.76555e-05 > 1 > 11_S_49_17_13_12 > 11_S_49_17_13_12 > ZINC03968910-2850 $$$$ ZINC03968911 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.5357 9.5624 1.4197 C 0 0 0 0 0 0 7.1646 9.4739 1.7807 O 0 0 0 0 0 0 6.5961 8.2248 1.8866 C 0 0 0 0 0 0 5.2519 8.1726 2.3028 C 0 0 0 0 0 0 4.5839 6.9414 2.4396 C 0 0 0 0 0 0 5.2589 5.7367 2.1549 C 0 0 0 0 0 0 6.6064 5.7770 1.7397 C 0 0 0 0 0 0 7.2715 7.0116 1.6061 C 0 0 0 0 0 0 4.5372 4.4122 2.2837 C 0 0 0 0 0 0 3.7876 4.0613 0.9886 C 0 0 0 0 0 0 2.3676 2.3424 -0.1305 C 0 0 2 0 0 0 3.0248 2.3888 -1.0010 H 0 0 0 0 0 0 1.0127 3.0175 -0.4053 C 0 0 0 0 0 0 0.0403 1.8424 -0.4012 C 0 0 0 0 0 0 -1.1606 1.9848 -0.5884 O 0 0 0 0 0 0 0.6713 0.6974 -0.1170 N 0 0 0 0 0 0 1.9721 0.8990 0.0976 C 0 0 0 0 0 0 2.7893 0.1012 0.5452 O 0 0 0 0 0 0 0.0024 -0.6007 0.0201 C 0 0 0 0 0 0 -0.5475 -0.8217 1.4397 C 0 0 0 0 0 0 -1.2261 -2.1688 1.5706 C 0 0 0 0 0 0 -2.6017 -2.2979 1.2848 C 0 0 0 0 0 0 -3.2326 -3.5517 1.4005 C 0 0 0 0 0 0 -2.4910 -4.6799 1.8006 C 0 0 0 0 0 0 -1.1174 -4.5546 2.0840 C 0 0 0 0 0 0 -0.4849 -3.3015 1.9688 C 0 0 0 0 0 0 9.1725 9.0476 2.1403 H 0 0 0 0 0 0 8.7131 9.1553 0.4235 H 0 0 0 0 0 0 8.8366 10.6100 1.4048 H 0 0 0 0 0 0 4.7335 9.0952 2.5240 H 0 0 0 0 0 0 3.5550 6.9426 2.7695 H 0 0 0 0 0 0 7.1499 4.8683 1.5237 H 0 0 0 0 0 0 8.3035 7.0050 1.2885 H 0 0 0 0 0 0 3.8496 4.4744 3.1292 H 0 0 0 0 0 0 5.2662 3.6392 2.5346 H 0 0 0 0 0 0 4.4959 4.0139 0.1590 H 0 0 0 0 0 0 3.0758 4.8540 0.7500 H 0 0 0 0 0 0 0.7180 3.7415 0.3551 H 0 0 0 0 0 0 0.9875 3.5071 -1.3801 H 0 0 0 0 0 0 -0.8128 -0.6730 -0.7035 H 0 0 0 0 0 0 0.6940 -1.4062 -0.2360 H 0 0 0 0 0 0 0.2538 -0.7622 2.1772 H 0 0 0 0 0 0 -1.2674 -0.0428 1.6970 H 0 0 0 0 0 0 -3.1802 -1.4397 0.9737 H 0 0 0 0 0 0 -4.2864 -3.6495 1.1817 H 0 0 0 0 0 0 -2.9762 -5.6416 1.8891 H 0 0 0 0 0 0 -0.5501 -5.4223 2.3894 H 0 0 0 0 0 0 0.5701 -3.2190 2.1859 H 0 0 0 0 0 0 3.0711 2.7731 1.0998 N 0 3 0 0 0 0 2.4265 2.7875 1.8777 H 0 0 0 0 0 0 3.7401 2.0314 1.2874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 49 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03968911 > 11_R_49_17_13_12 > 2.06501 > 6.76055e-05 > 1 > 11_R_49_17_13_12 > 11_R_49_17_13_12 > ZINC03968911-2851 $$$$ ZINC03968943 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.8543 -1.0054 -1.8646 C 0 0 0 0 0 0 7.1211 0.0613 -0.8172 C 0 0 0 0 0 0 6.1758 0.6932 -0.1988 N 0 0 0 0 0 0 4.8614 0.4738 -0.4769 N 0 0 0 0 0 0 4.3476 1.2733 -1.6002 C 0 0 0 0 0 0 3.5966 2.5406 -1.1448 C 0 0 0 0 0 0 2.6742 2.2630 -0.0418 N 0 0 0 0 0 0 3.3188 1.6347 1.1140 C 0 0 0 0 0 0 4.0430 0.3307 0.7313 C 0 0 0 0 0 0 1.3544 2.5660 -0.0913 C 0 0 0 0 0 0 0.9713 3.8410 -0.5646 C 0 0 0 0 0 0 -0.3832 4.2125 -0.6279 C 0 0 0 0 0 0 -1.3745 3.3055 -0.2189 C 0 0 0 0 0 0 -1.0095 2.0291 0.2470 C 0 0 0 0 0 0 0.3534 1.6384 0.3141 C 0 0 0 0 0 0 0.7485 0.3816 0.7329 O 0 0 0 0 0 0 -0.2446 -0.5633 1.0988 C 0 0 0 0 0 0 8.5290 0.3985 -0.4760 C 0 0 0 0 0 0 8.8274 1.3422 0.5382 C 0 0 0 0 0 0 10.1601 1.6651 0.8630 C 0 0 0 0 0 0 11.2364 1.0542 0.1826 C 0 0 0 0 0 0 10.9458 0.1129 -0.8301 C 0 0 0 0 0 0 9.6126 -0.2099 -1.1548 C 0 0 0 0 0 0 12.6346 1.3918 0.5219 N 0 3 0 0 0 0 13.5320 0.8323 -0.1005 O 0 0 0 0 0 0 12.8330 2.2154 1.4093 O 0 5 0 0 0 0 7.2693 -0.7085 -2.8274 H 0 0 0 0 0 0 7.3144 -1.9487 -1.5711 H 0 0 0 0 0 0 5.7987 -1.2164 -2.0279 H 0 0 0 0 0 0 3.6622 0.6393 -2.1629 H 0 0 0 0 0 0 5.1548 1.5385 -2.2840 H 0 0 0 0 0 0 3.0745 2.9751 -1.9977 H 0 0 0 0 0 0 4.3180 3.2851 -0.8057 H 0 0 0 0 0 0 4.0501 2.3399 1.5107 H 0 0 0 0 0 0 2.6092 1.4560 1.9221 H 0 0 0 0 0 0 3.3026 -0.4455 0.5371 H 0 0 0 0 0 0 4.6532 -0.0254 1.5626 H 0 0 0 0 0 0 1.7234 4.5543 -0.8663 H 0 0 0 0 0 0 -0.6579 5.1941 -0.9853 H 0 0 0 0 0 0 -2.4166 3.5869 -0.2645 H 0 0 0 0 0 0 -1.8029 1.3619 0.5435 H 0 0 0 0 0 0 -0.8301 -0.2169 1.9514 H 0 0 0 0 0 0 -0.9111 -0.7855 0.2645 H 0 0 0 0 0 0 0.2394 -1.4955 1.3897 H 0 0 0 0 0 0 8.0318 1.8317 1.0823 H 0 0 0 0 0 0 10.3534 2.3888 1.6419 H 0 0 0 0 0 0 11.7520 -0.3680 -1.3654 H 0 0 0 0 0 0 9.4439 -0.9344 -1.9369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03968943 > 52.5561 > 5.64661e-05 > 1 > ZINC03968943-2852 $$$$ ZINC03968960 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1490 6.5299 -2.4566 C 0 0 0 0 0 0 0.2065 5.7274 -1.2170 C 0 0 0 0 0 0 0.6804 6.2680 -0.1407 N 0 0 0 0 0 0 0.8550 7.6134 -0.0273 N 0 0 0 0 0 0 -0.3495 8.3371 0.4092 C 0 0 0 0 0 0 -0.3541 8.6441 1.9203 C 0 0 0 0 0 0 0.9390 9.1562 2.3784 N 0 0 0 0 0 0 2.0625 8.2705 2.0628 C 0 0 0 0 0 0 2.1527 7.9692 0.5553 C 0 0 0 0 0 0 1.0744 10.3361 3.0310 C 0 0 0 0 0 0 0.1810 10.6310 4.0853 C 0 0 0 0 0 0 0.2813 11.8355 4.8032 C 0 0 0 0 0 0 1.2804 12.7645 4.4699 C 0 0 0 0 0 0 2.1725 12.4892 3.4173 C 0 0 0 0 0 0 2.0821 11.2790 2.6812 C 0 0 0 0 0 0 2.9177 10.9888 1.6188 O 0 0 0 0 0 0 3.8923 11.9445 1.2317 C 0 0 0 0 0 0 0.0103 4.2532 -1.2320 C 0 0 0 0 0 0 0.4193 3.4539 -0.1359 C 0 0 0 0 0 0 0.2334 2.0591 -0.1469 C 0 0 0 0 0 0 -0.3671 1.4383 -1.2567 C 0 0 0 0 0 0 -0.7870 2.2074 -2.3649 C 0 0 0 0 0 0 -0.5932 3.6086 -2.3394 C 0 0 0 0 0 0 -1.4190 1.5588 -3.5319 N 0 3 0 0 0 0 -1.5659 0.3410 -3.5090 O 0 0 0 0 0 0 -1.7682 2.2677 -4.4706 O 0 5 0 0 0 0 -1.2122 6.4417 -2.6788 H 0 0 0 0 0 0 0.0686 7.5937 -2.3770 H 0 0 0 0 0 0 0.4106 6.1658 -3.3180 H 0 0 0 0 0 0 -0.3810 9.2769 -0.1425 H 0 0 0 0 0 0 -1.2499 7.7869 0.1334 H 0 0 0 0 0 0 -0.5732 7.7298 2.4733 H 0 0 0 0 0 0 -1.1590 9.3455 2.1421 H 0 0 0 0 0 0 1.9085 7.3341 2.6002 H 0 0 0 0 0 0 3.0068 8.6727 2.4303 H 0 0 0 0 0 0 2.8820 7.1801 0.3665 H 0 0 0 0 0 0 2.5150 8.8557 0.0345 H 0 0 0 0 0 0 -0.5812 9.9188 4.3633 H 0 0 0 0 0 0 -0.4054 12.0416 5.6112 H 0 0 0 0 0 0 1.3623 13.6911 5.0196 H 0 0 0 0 0 0 2.9192 13.2331 3.1902 H 0 0 0 0 0 0 4.6093 12.1301 2.0324 H 0 0 0 0 0 0 4.4476 11.5615 0.3757 H 0 0 0 0 0 0 3.4309 12.8856 0.9296 H 0 0 0 0 0 0 0.8839 3.9057 0.7298 H 0 0 0 0 0 0 0.5526 1.4666 0.6986 H 0 0 0 0 0 0 -0.5058 0.3663 -1.2559 H 0 0 0 0 0 0 -0.9205 4.1826 -3.1926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03968960 > 45.7109 > 9.01778e-05 > 1 > ZINC03968960-2853 $$$$ ZINC03968972 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 13.0863 0.0048 -3.5435 C 0 0 0 0 0 0 12.6333 1.0168 -4.4115 C 0 0 0 0 0 0 11.5242 1.8078 -4.0543 C 0 0 0 0 0 0 10.8652 1.5893 -2.8261 C 0 0 0 0 0 0 11.3202 0.5734 -1.9591 C 0 0 0 0 0 0 12.4296 -0.2168 -2.3177 C 0 0 0 0 0 0 9.6682 2.4356 -2.4466 C 0 0 0 0 0 0 8.3595 1.8329 -2.9843 C 0 0 0 0 0 0 7.1932 2.6419 -2.6131 N 0 0 0 0 0 0 6.7228 3.6576 -3.3442 C 0 0 0 0 0 0 7.1881 4.0772 -4.3952 O 0 0 0 0 0 0 5.4573 4.2365 -2.7230 C 0 0 0 0 0 0 5.2945 3.4193 -1.4290 C 0 0 2 0 0 0 5.4354 4.0585 -0.5553 H 0 0 0 0 0 0 6.4403 2.4263 -1.5331 C 0 0 0 0 0 0 6.5252 1.4907 -0.7454 O 0 0 0 0 0 0 3.5655 2.3707 0.0336 C 0 0 0 0 0 0 2.3418 1.4858 -0.0352 C 0 0 0 0 0 0 1.0425 2.0616 -0.0599 C 0 0 0 0 0 0 -0.1056 1.2415 -0.1505 C 0 0 0 0 0 0 0.0831 -0.1475 -0.2142 C 0 0 0 0 0 0 1.3419 -0.7083 -0.1861 C 0 0 0 0 0 0 2.5000 0.0789 -0.0951 C 0 0 0 0 0 0 1.2415 -2.0577 -0.2609 O 0 0 0 0 0 0 -0.1355 -2.3393 -0.3162 C 0 0 0 0 0 0 -0.8484 -1.1280 -0.3057 O 0 0 0 0 0 0 13.9385 -0.6007 -3.8178 H 0 0 0 0 0 0 13.1385 1.1864 -5.3517 H 0 0 0 0 0 0 11.1843 2.5813 -4.7284 H 0 0 0 0 0 0 10.8242 0.3938 -1.0163 H 0 0 0 0 0 0 12.7795 -0.9932 -1.6526 H 0 0 0 0 0 0 9.8149 3.4438 -2.8381 H 0 0 0 0 0 0 9.6326 2.5274 -1.3601 H 0 0 0 0 0 0 8.2479 0.8123 -2.6124 H 0 0 0 0 0 0 8.4195 1.7433 -4.0713 H 0 0 0 0 0 0 4.6260 4.1299 -3.4208 H 0 0 0 0 0 0 5.6069 5.2987 -2.5223 H 0 0 0 0 0 0 3.3215 3.3060 0.5410 H 0 0 0 0 0 0 4.3356 1.8761 0.6291 H 0 0 0 0 0 0 0.9036 3.1323 0.0015 H 0 0 0 0 0 0 -1.1025 1.6601 -0.1645 H 0 0 0 0 0 0 3.4693 -0.3999 -0.0640 H 0 0 0 0 0 0 -0.3646 -2.8940 -1.2274 H 0 0 0 0 0 0 -0.4231 -2.9402 0.5482 H 0 0 0 0 0 0 4.0369 2.6359 -1.3415 N 0 3 0 0 0 0 4.2034 1.7291 -1.7615 H 0 0 0 0 0 0 3.2871 3.0951 -1.8366 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 45 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03968972 > 13_R_45_15_12_14 > 3.33201 > 6.5538e-05 > 1 > 13_R_45_15_12_14 > 13_R_45_15_12_14 > ZINC03968972-2854 $$$$ ZINC03968973 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0713 1.0699 0.2503 C 0 0 0 0 0 0 -1.2713 1.8013 0.3386 C 0 0 0 0 0 0 -1.2459 3.2082 0.2776 C 0 0 0 0 0 0 -0.0183 3.8879 0.1294 C 0 0 0 0 0 0 1.1821 3.1523 0.0386 C 0 0 0 0 0 0 1.1549 1.7455 0.0997 C 0 0 0 0 0 0 0.0114 5.3999 0.0571 C 0 0 0 0 0 0 -0.1072 5.8993 -1.3930 C 0 0 0 0 0 0 -0.0916 7.3639 -1.4755 N 0 0 0 0 0 0 1.0227 8.1004 -1.5309 C 0 0 0 0 0 0 2.1733 7.6838 -1.5255 O 0 0 0 0 0 0 0.6934 9.5885 -1.5360 C 0 0 0 0 0 0 -0.8456 9.6082 -1.5376 C 0 0 1 0 0 0 -1.2196 10.0062 -2.4829 H 0 0 0 0 0 0 -1.1824 8.1301 -1.4306 C 0 0 0 0 0 0 -2.3310 7.7692 -1.1969 O 0 0 0 0 0 0 -2.7971 10.8677 -0.6274 C 0 0 0 0 0 0 -3.3515 11.4009 0.6739 C 0 0 0 0 0 0 -4.1273 10.5551 1.5121 C 0 0 0 0 0 0 -4.6307 11.0299 2.7449 C 0 0 0 0 0 0 -4.3392 12.3540 3.1063 C 0 0 0 0 0 0 -3.5902 13.1773 2.2932 C 0 0 0 0 0 0 -3.0780 12.7355 1.0637 C 0 0 0 0 0 0 -3.4582 14.3946 2.8743 O 0 0 0 0 0 0 -4.1723 14.3232 4.0844 C 0 0 0 0 0 0 -4.7028 13.0293 4.2240 O 0 0 0 0 0 0 -0.0910 -0.0097 0.2972 H 0 0 0 0 0 0 -2.2113 1.2804 0.4527 H 0 0 0 0 0 0 -2.1736 3.7579 0.3435 H 0 0 0 0 0 0 2.1289 3.6599 -0.0803 H 0 0 0 0 0 0 2.0751 1.1830 0.0306 H 0 0 0 0 0 0 -0.8014 5.7939 0.6685 H 0 0 0 0 0 0 0.9406 5.7520 0.5085 H 0 0 0 0 0 0 0.7101 5.4877 -1.9898 H 0 0 0 0 0 0 -1.0231 5.5096 -1.8426 H 0 0 0 0 0 0 1.1404 10.0646 -0.6625 H 0 0 0 0 0 0 1.1115 10.0482 -2.4331 H 0 0 0 0 0 0 -2.7291 11.6730 -1.3613 H 0 0 0 0 0 0 -3.4827 10.1217 -1.0346 H 0 0 0 0 0 0 -4.3567 9.5386 1.2200 H 0 0 0 0 0 0 -5.2278 10.4028 3.3927 H 0 0 0 0 0 0 -2.5049 13.4171 0.4511 H 0 0 0 0 0 0 -4.9846 15.0520 4.0761 H 0 0 0 0 0 0 -3.5074 14.5409 4.9217 H 0 0 0 0 0 0 -1.4627 10.2874 -0.3713 N 0 3 0 0 0 0 -0.8701 11.0263 -0.0231 H 0 0 0 0 0 0 -1.5936 9.5963 0.3576 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 45 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03968973 > 13_S_45_15_12_14 > 3.28335 > 0.00010039 > 1 > 13_S_45_15_12_14 > 13_S_45_15_12_14 > ZINC03968973-2855 $$$$ ZINC03968999 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.9061 -1.4399 3.9351 C 0 0 0 0 0 0 5.4806 -1.4142 2.4663 C 0 0 0 0 0 0 6.1217 -2.1385 1.7006 O 0 0 0 0 0 0 4.2885 -0.6061 2.0218 C 0 0 0 0 0 0 3.4895 -1.0218 0.9765 C 0 0 0 0 0 0 3.7337 -2.2070 0.3051 N 0 0 0 0 0 0 2.3924 -0.2983 0.5368 N 0 0 0 0 0 0 1.0520 -0.6271 1.0035 C 0 0 0 0 0 0 0.0362 -0.5849 -0.1458 C 0 0 0 0 0 0 1.5017 0.9564 -1.3893 C 0 0 0 0 0 0 2.5208 0.9266 -0.2421 C 0 0 0 0 0 0 -0.9300 0.8808 -1.9330 C 0 0 0 0 0 0 -2.3331 0.5261 -1.4404 C 0 0 0 0 0 0 -2.9869 1.2992 -0.4514 C 0 0 0 0 0 0 -4.2666 0.9332 0.0079 C 0 0 0 0 0 0 -4.9047 -0.2065 -0.5142 C 0 0 0 0 0 0 -4.2646 -0.9799 -1.4994 C 0 0 0 0 0 0 -2.9853 -0.6160 -1.9607 C 0 0 0 0 0 0 -0.8754 2.2574 -2.5963 C 0 0 0 0 0 0 -0.8363 3.4485 -1.8305 C 0 0 0 0 0 0 -0.7604 4.7018 -2.4677 C 0 0 0 0 0 0 -0.7225 4.7784 -3.8718 C 0 0 0 0 0 0 -0.7628 3.6012 -4.6407 C 0 0 0 0 0 0 -0.8384 2.3466 -4.0064 C 0 0 0 0 0 0 4.0248 0.6677 2.7865 C 0 0 0 0 0 0 2.9037 1.1676 2.9177 O 0 0 0 0 0 0 5.1855 1.4757 3.3689 C 0 0 0 0 0 0 5.0670 -1.2274 4.5972 H 0 0 0 0 0 0 6.2893 -2.4285 4.1890 H 0 0 0 0 0 0 6.7009 -0.7172 4.1174 H 0 0 0 0 0 0 3.3422 -2.4268 -0.5975 H 0 0 0 0 0 0 4.6197 -2.6807 0.4921 H 0 0 0 0 0 0 0.7703 0.0728 1.7922 H 0 0 0 0 0 0 1.0544 -1.6181 1.4627 H 0 0 0 0 0 0 -0.9531 -0.7474 0.2832 H 0 0 0 0 0 0 0.2206 -1.4131 -0.8322 H 0 0 0 0 0 0 1.7619 0.1984 -2.1303 H 0 0 0 0 0 0 1.5853 1.9212 -1.8907 H 0 0 0 0 0 0 2.3806 1.7864 0.4151 H 0 0 0 0 0 0 3.5344 1.0042 -0.6407 H 0 0 0 0 0 0 -0.6838 0.1549 -2.7108 H 0 0 0 0 0 0 -2.5333 2.1832 -0.0312 H 0 0 0 0 0 0 -4.7679 1.5299 0.7580 H 0 0 0 0 0 0 -5.8905 -0.4829 -0.1649 H 0 0 0 0 0 0 -4.7631 -1.8501 -1.9047 H 0 0 0 0 0 0 -2.5208 -1.2254 -2.7235 H 0 0 0 0 0 0 -0.8642 3.4311 -0.7517 H 0 0 0 0 0 0 -0.7371 5.6116 -1.8830 H 0 0 0 0 0 0 -0.6705 5.7419 -4.3608 H 0 0 0 0 0 0 -0.7426 3.6650 -5.7203 H 0 0 0 0 0 0 -0.8777 1.4581 -4.6216 H 0 0 0 0 0 0 6.1085 1.3036 2.8153 H 0 0 0 0 0 0 4.9584 2.5406 3.3176 H 0 0 0 0 0 0 5.3434 1.2186 4.4161 H 0 0 0 0 0 0 0.1186 0.7082 -0.8861 N 0 3 0 0 0 0 -0.0612 1.4234 -0.1988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 55 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03968999 > 92.3589 > 4.99904e-05 > 1 > ZINC03968999-2856 $$$$ ZINC03969002 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.5069 2.1907 -2.8388 C 0 0 0 0 0 0 -4.7224 3.2338 -1.7568 C 0 0 0 0 0 0 -5.1607 4.5274 -2.1129 C 0 0 0 0 0 0 -5.3644 5.5077 -1.1224 C 0 0 0 0 0 0 -5.1312 5.2021 0.2319 C 0 0 0 0 0 0 -4.6939 3.9144 0.5953 C 0 0 0 0 0 0 -4.4893 2.9307 -0.3932 C 0 0 0 0 0 0 -4.0497 1.6481 0.0057 N 0 0 0 0 0 0 -4.8815 0.5906 0.3602 C 0 0 0 0 0 0 -4.0861 -0.4663 0.7039 C 0 0 0 0 0 0 -2.7353 -0.0450 0.5451 C 0 0 0 0 0 0 -2.7206 1.2593 0.1324 C 0 0 0 0 0 0 -1.5971 2.2090 -0.1597 C 0 0 0 0 0 0 -1.5336 -0.8554 0.8278 C 0 0 0 0 0 0 -1.3791 -2.1000 0.5257 N 0 0 0 0 0 0 -2.3333 -2.7284 -0.1994 N 0 0 0 0 0 0 -2.2668 -4.0196 -0.5460 C 0 0 0 0 0 0 -1.3423 -4.7766 -0.2405 O 0 0 0 0 0 0 -3.4069 -4.6031 -1.3732 C 0 0 0 0 0 0 -2.8728 -6.4033 -3.0210 C 0 0 0 0 0 0 -2.4081 -7.8670 -3.1234 C 0 0 0 0 0 0 -3.3725 -8.6983 -2.4893 O 0 0 0 0 0 0 -3.5166 -8.4270 -1.1005 C 0 0 0 0 0 0 -4.0203 -6.9830 -0.9289 C 0 0 0 0 0 0 -6.3713 0.7240 0.3525 C 0 0 0 0 0 0 -5.1528 1.3296 -2.6683 H 0 0 0 0 0 0 -4.7284 2.5898 -3.8288 H 0 0 0 0 0 0 -3.4716 1.8497 -2.8356 H 0 0 0 0 0 0 -5.3432 4.7779 -3.1482 H 0 0 0 0 0 0 -5.6996 6.4966 -1.4022 H 0 0 0 0 0 0 -5.2872 5.9552 0.9911 H 0 0 0 0 0 0 -4.5141 3.6782 1.6341 H 0 0 0 0 0 0 -4.4413 -1.4219 1.0609 H 0 0 0 0 0 0 -1.7135 2.6643 -1.1435 H 0 0 0 0 0 0 -1.5700 3.0118 0.5776 H 0 0 0 0 0 0 -0.6291 1.7089 -0.1429 H 0 0 0 0 0 0 -0.7057 -0.3488 1.3255 H 0 0 0 0 0 0 -3.1050 -2.1301 -0.4688 H 0 0 0 0 0 0 -4.3487 -4.4733 -0.8373 H 0 0 0 0 0 0 -3.4866 -4.0531 -2.3124 H 0 0 0 0 0 0 -3.7937 -6.2643 -3.5904 H 0 0 0 0 0 0 -2.1197 -5.7479 -3.4623 H 0 0 0 0 0 0 -1.4268 -8.0049 -2.6655 H 0 0 0 0 0 0 -2.3157 -8.1624 -4.1693 H 0 0 0 0 0 0 -2.5684 -8.5812 -0.5820 H 0 0 0 0 0 0 -4.2317 -9.1306 -0.6724 H 0 0 0 0 0 0 -4.0924 -6.7436 0.1337 H 0 0 0 0 0 0 -5.0231 -6.8861 -1.3492 H 0 0 0 0 0 0 -6.6945 1.4984 1.0492 H 0 0 0 0 0 0 -6.7362 0.9928 -0.6391 H 0 0 0 0 0 0 -6.8520 -0.2088 0.6466 H 0 0 0 0 0 0 -3.0974 -6.0357 -1.6013 N 0 3 0 0 0 0 -2.1960 -6.0970 -1.1220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 52 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03969002 > 29.3843 > 0.000100355 > 1 > ZINC03969002-2857 $$$$ ZINC03969003 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.3636 0.8943 2.6785 C 0 0 0 0 0 0 4.1871 1.0140 1.4084 C 0 0 0 0 0 0 5.5840 1.1961 1.4953 C 0 0 0 0 0 0 6.3607 1.3101 0.3258 C 0 0 0 0 0 0 5.7463 1.2427 -0.9392 C 0 0 0 0 0 0 4.3535 1.0608 -1.0340 C 0 0 0 0 0 0 3.5733 0.9466 0.1342 C 0 0 0 0 0 0 2.1776 0.7643 0.0064 N 0 0 0 0 0 0 1.2527 1.7975 -0.1085 C 0 0 0 0 0 0 0.0114 1.2367 -0.2129 C 0 0 0 0 0 0 0.1813 -0.1720 -0.1636 C 0 0 0 0 0 0 1.5156 -0.4614 -0.0304 C 0 0 0 0 0 0 2.2453 -1.7707 0.0675 C 0 0 0 0 0 0 -0.9417 -1.1156 -0.2500 C 0 0 0 0 0 0 -0.7794 -2.3904 -0.2008 N 0 0 0 0 0 0 -1.8811 -3.1683 -0.2937 N 0 0 0 0 0 0 -1.8283 -4.5070 -0.2581 C 0 0 0 0 0 0 -0.7891 -5.1593 -0.1313 O 0 0 0 0 0 0 -3.1332 -5.2867 -0.3815 C 0 0 0 0 0 0 -3.0056 -7.4354 -1.6471 C 0 0 0 0 0 0 -2.4749 -8.8773 -1.5586 C 0 0 0 0 0 0 -3.1099 -9.5307 -0.4666 O 0 0 0 0 0 0 -2.8224 -8.9276 0.7890 C 0 0 0 0 0 0 -3.3630 -7.4865 0.7816 C 0 0 0 0 0 0 1.6672 3.2346 -0.1047 C 0 0 0 0 0 0 2.8696 -0.0766 2.7183 H 0 0 0 0 0 0 3.9824 0.9979 3.5699 H 0 0 0 0 0 0 2.5967 1.6687 2.7072 H 0 0 0 0 0 0 6.0687 1.2511 2.4595 H 0 0 0 0 0 0 7.4298 1.4512 0.3998 H 0 0 0 0 0 0 6.3426 1.3319 -1.8358 H 0 0 0 0 0 0 3.8784 1.0097 -2.0028 H 0 0 0 0 0 0 -0.9140 1.7851 -0.3147 H 0 0 0 0 0 0 2.0533 -2.3821 -0.8141 H 0 0 0 0 0 0 3.3247 -1.6497 0.1514 H 0 0 0 0 0 0 1.9101 -2.3303 0.9405 H 0 0 0 0 0 0 -1.9403 -0.6898 -0.3602 H 0 0 0 0 0 0 -2.7538 -2.6699 -0.3969 H 0 0 0 0 0 0 -3.7884 -5.0169 0.4485 H 0 0 0 0 0 0 -3.6430 -5.0069 -1.3050 H 0 0 0 0 0 0 -4.0693 -7.4453 -1.8923 H 0 0 0 0 0 0 -2.4947 -6.9053 -2.4532 H 0 0 0 0 0 0 -1.3905 -8.8945 -1.4345 H 0 0 0 0 0 0 -2.6990 -9.4201 -2.4778 H 0 0 0 0 0 0 -1.7484 -8.9477 0.9835 H 0 0 0 0 0 0 -3.3000 -9.5069 1.5802 H 0 0 0 0 0 0 -3.1078 -6.9948 1.7221 H 0 0 0 0 0 0 -4.4522 -7.4980 0.7098 H 0 0 0 0 0 0 2.2069 3.4832 0.8095 H 0 0 0 0 0 0 2.3187 3.4541 -0.9509 H 0 0 0 0 0 0 0.8009 3.8927 -0.1703 H 0 0 0 0 0 0 -2.7906 -6.7302 -0.3594 N 0 3 0 0 0 0 -1.7804 -6.6687 -0.2133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 52 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03969003 > 28.7792 > 0.000116962 > 1 > ZINC03969003-2858 $$$$ ZINC03969006 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.0115 1.4120 -2.3927 C 0 0 0 0 0 0 2.0586 0.4879 -1.1930 C 0 0 0 0 0 0 2.7518 -0.7358 -1.2796 C 0 0 0 0 0 0 2.8554 -1.5746 -0.1519 C 0 0 0 0 0 0 2.2450 -1.1973 1.0613 C 0 0 0 0 0 0 1.5169 0.0082 1.1489 C 0 0 0 0 0 0 1.4492 0.8612 0.0221 C 0 0 0 0 0 0 0.8588 0.3887 2.4491 C 0 0 0 0 0 0 1.5293 0.3881 3.4791 O 0 0 0 0 0 0 -0.4624 0.7243 2.4295 N 0 0 0 0 0 0 -1.0509 1.3997 3.5974 C 0 0 0 0 0 0 -1.5546 0.3861 4.6393 C 0 0 0 0 0 0 -2.2242 1.0767 5.8092 C 0 0 0 0 0 0 -1.4405 1.6018 6.8579 C 0 0 0 0 0 0 -2.0577 2.2523 7.9436 C 0 0 0 0 0 0 -3.4593 2.3802 7.9846 C 0 0 0 0 0 0 -4.2445 1.8570 6.9392 C 0 0 0 0 0 0 -3.6287 1.2064 5.8522 C 0 0 0 0 0 0 -1.3213 0.4302 1.3481 C 0 0 0 0 0 0 -2.1023 1.3621 0.7577 C 0 0 0 0 0 0 -3.1050 0.9725 -0.3230 C 0 0 2 0 0 0 -3.2987 1.8219 -0.9809 H 0 0 0 0 0 0 -4.3660 0.4171 0.3546 C 0 0 0 0 0 0 -4.0149 -1.0577 0.6300 C 0 0 0 0 0 0 -2.6358 -1.2740 -0.0331 C 0 0 2 0 0 0 -2.5569 -2.2692 -0.4757 H 0 0 0 0 0 0 -1.4750 -1.0552 0.9718 C 0 0 0 0 0 0 -3.1748 -0.4996 -2.3459 C 0 0 0 0 0 0 3.6368 -2.8701 -0.2378 C 0 0 0 0 0 0 1.8251 0.8494 -3.3080 H 0 0 0 0 0 0 1.2314 2.1663 -2.2896 H 0 0 0 0 0 0 2.9671 1.9269 -2.5014 H 0 0 0 0 0 0 3.2363 -1.0179 -2.2046 H 0 0 0 0 0 0 2.3349 -1.8322 1.9329 H 0 0 0 0 0 0 0.9463 1.8147 0.0997 H 0 0 0 0 0 0 -0.3206 2.0687 4.0589 H 0 0 0 0 0 0 -1.8775 2.0461 3.3052 H 0 0 0 0 0 0 -2.2596 -0.3113 4.1856 H 0 0 0 0 0 0 -0.7269 -0.2168 5.0173 H 0 0 0 0 0 0 -0.3636 1.5080 6.8362 H 0 0 0 0 0 0 -1.4557 2.6519 8.7474 H 0 0 0 0 0 0 -3.9315 2.8773 8.8201 H 0 0 0 0 0 0 -5.3201 1.9538 6.9759 H 0 0 0 0 0 0 -4.2424 0.8074 5.0584 H 0 0 0 0 0 0 -2.0660 2.4038 1.0520 H 0 0 0 0 0 0 -4.6302 0.9603 1.2642 H 0 0 0 0 0 0 -5.2243 0.4814 -0.3164 H 0 0 0 0 0 0 -4.7675 -1.7102 0.1838 H 0 0 0 0 0 0 -3.9959 -1.2805 1.6984 H 0 0 0 0 0 0 -1.6167 -1.6591 1.8705 H 0 0 0 0 0 0 -0.5585 -1.4184 0.5073 H 0 0 0 0 0 0 -4.2363 -0.7294 -2.2424 H 0 0 0 0 0 0 -3.0777 0.3468 -3.0272 H 0 0 0 0 0 0 -2.6907 -1.3575 -2.8149 H 0 0 0 0 0 0 2.9898 -3.6852 -0.5619 H 0 0 0 0 0 0 4.4600 -2.7819 -0.9479 H 0 0 0 0 0 0 4.0627 -3.1341 0.7310 H 0 0 0 0 0 0 -2.5398 -0.1948 -1.0407 N 0 3 1 0 0 0 -1.5592 -0.0185 -1.2190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 58 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 58 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 58 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03969006 > 21_S_58_20_23_22 > 25_R_58_27_24_26 > 58_R_21_25_28_59 > 93.6296 > 9.42746e-05 > 1 > 21_S_58_20_23_22 > 25_R_58_27_24_26 > 58_R_21_25_28_59 > 21_S_58_20_23_22 > 25_R_58_27_24_26 > 58_R_21_25_28_59 > ZINC03969006-2859 $$$$ ZINC03969023 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.0419 -0.4817 -3.6285 C 0 0 0 0 0 0 -1.1907 -0.2812 -2.5082 O 0 0 0 0 0 0 -0.0059 0.3975 -2.7068 C 0 0 0 0 0 0 0.3933 0.9693 -3.9388 C 0 0 0 0 0 0 1.6252 1.6427 -4.0402 C 0 0 0 0 0 0 2.4658 1.7524 -2.9165 C 0 0 0 0 0 0 2.0815 1.1961 -1.6759 C 0 0 0 0 0 0 0.8425 0.5159 -1.5873 C 0 0 0 0 0 0 0.4080 -0.0424 -0.4197 O 0 0 0 0 0 0 2.9725 1.2807 -0.4982 C 0 0 0 0 0 0 3.5829 2.3375 -0.0646 N 0 0 0 0 0 0 3.3571 3.5684 -0.5971 N 0 0 0 0 0 0 2.0934 4.1717 -0.1537 C 0 0 0 0 0 0 2.2624 4.9216 1.1790 C 0 0 0 0 0 0 4.7037 5.1299 0.7806 C 0 0 0 0 0 0 4.5663 4.3868 -0.5604 C 0 0 0 0 0 0 3.5914 6.6418 2.3870 C 0 0 0 0 0 0 2.4817 7.6760 2.4881 C 0 0 0 0 0 0 1.4431 7.4576 3.4210 C 0 0 0 0 0 0 0.3698 8.3598 3.5205 C 0 0 0 0 0 0 0.3230 9.4890 2.6860 C 0 0 0 0 0 0 1.3547 9.7268 1.7571 C 0 0 0 0 0 0 2.4503 8.8277 1.6544 C 0 0 0 0 0 0 3.4767 9.1119 0.7178 C 0 0 0 0 0 0 3.4039 10.2546 -0.1017 C 0 0 0 0 0 0 2.3095 11.1305 0.0023 C 0 0 0 0 0 0 1.2883 10.8680 0.9323 C 0 0 0 0 0 0 -1.5399 -1.0454 -4.4162 H 0 0 0 0 0 0 -2.9154 -1.0561 -3.3196 H 0 0 0 0 0 0 -2.3986 0.4662 -4.0336 H 0 0 0 0 0 0 -0.2247 0.9003 -4.8214 H 0 0 0 0 0 0 1.9298 2.0667 -4.9866 H 0 0 0 0 0 0 3.4179 2.2536 -3.0129 H 0 0 0 0 0 0 -0.4135 -0.4869 -0.5923 H 0 0 0 0 0 0 3.1123 0.3547 0.0612 H 0 0 0 0 0 0 1.7561 4.8571 -0.9326 H 0 0 0 0 0 0 1.3126 3.4137 -0.0635 H 0 0 0 0 0 0 2.3855 4.1963 1.9857 H 0 0 0 0 0 0 1.3457 5.4734 1.3905 H 0 0 0 0 0 0 4.9582 4.4134 1.5645 H 0 0 0 0 0 0 5.5331 5.8360 0.7183 H 0 0 0 0 0 0 5.4439 3.7632 -0.7467 H 0 0 0 0 0 0 4.5183 5.0979 -1.3864 H 0 0 0 0 0 0 3.5905 5.9902 3.2631 H 0 0 0 0 0 0 4.5514 7.1599 2.4081 H 0 0 0 0 0 0 1.4534 6.5952 4.0733 H 0 0 0 0 0 0 -0.4216 8.1896 4.2378 H 0 0 0 0 0 0 -0.5070 10.1772 2.7689 H 0 0 0 0 0 0 4.3502 8.4900 0.6103 H 0 0 0 0 0 0 4.1935 10.4719 -0.8078 H 0 0 0 0 0 0 2.2562 12.0110 -0.6233 H 0 0 0 0 0 0 0.4553 11.5528 1.0113 H 0 0 0 0 0 0 3.4438 5.8323 1.1516 N 0 3 0 0 0 0 3.2571 6.4971 0.4139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 53 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969023 > 55.4684 > 5.95781e-05 > 1 > ZINC03969023-2860 $$$$ ZINC03969024 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.2603 4.8453 0.8617 C 0 0 0 0 0 0 1.8927 5.1181 0.5948 O 0 0 0 0 0 0 1.2058 4.2750 -0.2546 C 0 0 0 0 0 0 1.7830 3.1344 -0.8635 C 0 0 0 0 0 0 1.0194 2.3210 -1.7190 C 0 0 0 0 0 0 -0.3273 2.6341 -1.9755 C 0 0 0 0 0 0 -0.9305 3.7643 -1.3830 C 0 0 0 0 0 0 -0.1488 4.5840 -0.5192 C 0 0 0 0 0 0 -0.6886 5.6916 0.0747 O 0 0 0 0 0 0 -2.3559 4.0154 -1.7004 C 0 0 0 0 0 0 -3.0184 5.0257 -1.2450 N 0 0 0 0 0 0 -4.3251 5.1362 -1.5794 N 0 0 0 0 0 0 -5.2149 4.4665 -0.6246 C 0 0 0 0 0 0 -5.6041 5.3943 0.5416 C 0 0 0 0 0 0 -5.0503 7.3916 -0.8232 C 0 0 0 0 0 0 -4.6563 6.4941 -2.0109 C 0 0 0 0 0 0 -6.5248 7.6255 1.1451 C 0 0 0 0 0 0 -7.8276 7.1124 1.7371 C 0 0 0 0 0 0 -7.7924 6.5044 3.0121 C 0 0 0 0 0 0 -8.9610 5.9706 3.5822 C 0 0 0 0 0 0 -10.1769 6.0372 2.8817 C 0 0 0 0 0 0 -10.2317 6.6486 1.6140 C 0 0 0 0 0 0 -9.0593 7.2018 1.0319 C 0 0 0 0 0 0 -9.1605 7.8241 -0.2386 C 0 0 0 0 0 0 -10.3947 7.8798 -0.9140 C 0 0 0 0 0 0 -11.5448 7.3189 -0.3322 C 0 0 0 0 0 0 -11.4635 6.7071 0.9310 C 0 0 0 0 0 0 3.6526 5.6055 1.5371 H 0 0 0 0 0 0 3.3868 3.8770 1.3479 H 0 0 0 0 0 0 3.8588 4.8749 -0.0497 H 0 0 0 0 0 0 2.8128 2.8615 -0.6904 H 0 0 0 0 0 0 1.4708 1.4532 -2.1791 H 0 0 0 0 0 0 -0.8926 1.9922 -2.6364 H 0 0 0 0 0 0 -1.5709 5.7978 -0.2530 H 0 0 0 0 0 0 -2.8560 3.2979 -2.3544 H 0 0 0 0 0 0 -6.1080 4.1470 -1.1641 H 0 0 0 0 0 0 -4.7499 3.5538 -0.2454 H 0 0 0 0 0 0 -4.7444 5.5227 1.2022 H 0 0 0 0 0 0 -6.3822 4.9086 1.1318 H 0 0 0 0 0 0 -4.1595 7.6258 -0.2365 H 0 0 0 0 0 0 -5.4355 8.3402 -1.2006 H 0 0 0 0 0 0 -3.8161 6.9279 -2.5585 H 0 0 0 0 0 0 -5.4792 6.4288 -2.7245 H 0 0 0 0 0 0 -5.7583 7.7090 1.9182 H 0 0 0 0 0 0 -6.6857 8.6415 0.7808 H 0 0 0 0 0 0 -6.8696 6.4380 3.5719 H 0 0 0 0 0 0 -8.9298 5.5088 4.5598 H 0 0 0 0 0 0 -11.0709 5.6232 3.3277 H 0 0 0 0 0 0 -8.3190 8.2922 -0.7223 H 0 0 0 0 0 0 -10.4689 8.3637 -1.8782 H 0 0 0 0 0 0 -12.4939 7.3666 -0.8484 H 0 0 0 0 0 0 -12.3559 6.2874 1.3744 H 0 0 0 0 0 0 -6.0544 6.7317 0.0567 N 0 3 0 0 0 0 -6.8686 6.5551 -0.5155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 53 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969024 > 58.797 > 5.71158e-05 > 1 > ZINC03969024-2861 $$$$ ZINC03969027 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.7972 5.0087 2.8962 C 0 0 0 0 0 0 2.1880 4.1936 3.8872 O 0 0 0 0 0 0 2.0852 2.8396 3.6448 C 0 0 0 0 0 0 2.4598 2.2068 2.4334 C 0 0 0 0 0 0 2.3066 0.8117 2.2699 C 0 0 0 0 0 0 1.8054 0.0412 3.3443 C 0 0 0 0 0 0 1.4281 0.6616 4.5488 C 0 0 0 0 0 0 1.5636 2.0529 4.6892 C 0 0 0 0 0 0 1.1958 2.6615 5.8477 O 0 0 0 0 0 0 2.7109 0.2011 0.9862 C 0 0 0 0 0 0 2.0887 -0.7298 0.3358 N 0 0 0 0 0 0 0.8845 -1.2094 0.7445 N 0 0 0 0 0 0 -0.2504 -0.3652 0.3523 C 0 0 0 0 0 0 -0.8251 -0.7792 -1.0139 C 0 0 0 0 0 0 0.2035 -3.0247 -0.8081 C 0 0 0 0 0 0 0.7894 -2.6571 0.5660 C 0 0 0 0 0 0 -1.6908 -2.6864 -2.3580 C 0 0 0 0 0 0 -3.1357 -2.2160 -2.4038 C 0 0 0 0 0 0 -3.4660 -1.1426 -3.2613 C 0 0 0 0 0 0 -4.7776 -0.6392 -3.3044 C 0 0 0 0 0 0 -5.7724 -1.2029 -2.4881 C 0 0 0 0 0 0 -5.4627 -2.2798 -1.6348 C 0 0 0 0 0 0 -4.1428 -2.8047 -1.5905 C 0 0 0 0 0 0 -3.8763 -3.9005 -0.7305 C 0 0 0 0 0 0 -4.8958 -4.4471 0.0724 C 0 0 0 0 0 0 -6.1946 -3.9115 0.0274 C 0 0 0 0 0 0 -6.4777 -2.8316 -0.8271 C 0 0 0 0 0 0 3.8186 4.6876 2.6869 H 0 0 0 0 0 0 2.2206 5.0088 1.9703 H 0 0 0 0 0 0 2.8432 6.0372 3.2545 H 0 0 0 0 0 0 2.8599 2.7823 1.6127 H 0 0 0 0 0 0 1.7158 -1.0313 3.2566 H 0 0 0 0 0 0 1.0423 0.0742 5.3696 H 0 0 0 0 0 0 1.3849 3.5892 5.7902 H 0 0 0 0 0 0 3.6268 0.5899 0.5390 H 0 0 0 0 0 0 -1.0160 -0.4536 1.1249 H 0 0 0 0 0 0 0.0401 0.6873 0.3382 H 0 0 0 0 0 0 -0.1367 -0.4699 -1.8027 H 0 0 0 0 0 0 -1.7572 -0.2379 -1.1807 H 0 0 0 0 0 0 0.9443 -2.8176 -1.5832 H 0 0 0 0 0 0 0.0060 -4.0973 -0.8397 H 0 0 0 0 0 0 1.7720 -3.1158 0.6996 H 0 0 0 0 0 0 0.1601 -3.0533 1.3644 H 0 0 0 0 0 0 -1.1355 -2.3056 -3.2174 H 0 0 0 0 0 0 -1.6769 -3.7730 -2.4574 H 0 0 0 0 0 0 -2.7192 -0.6889 -3.8982 H 0 0 0 0 0 0 -5.0266 0.1809 -3.9642 H 0 0 0 0 0 0 -6.7787 -0.8086 -2.5269 H 0 0 0 0 0 0 -2.9070 -4.3675 -0.6715 H 0 0 0 0 0 0 -4.6900 -5.2882 0.7201 H 0 0 0 0 0 0 -6.9788 -4.3344 0.6403 H 0 0 0 0 0 0 -7.4822 -2.4328 -0.8614 H 0 0 0 0 0 0 -1.0366 -2.2534 -1.0976 N 0 3 0 0 0 0 -1.6937 -2.4767 -0.3629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 53 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969027 > 47.5144 > 9.86546e-05 > 1 > ZINC03969027-2862 $$$$ ZINC03969028 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.0356 13.8702 -6.5095 C 0 0 0 0 0 0 2.1662 13.4377 -5.7667 O 0 0 0 0 0 0 2.0438 12.3014 -4.9938 C 0 0 0 0 0 0 0.8594 11.5326 -4.8715 C 0 0 0 0 0 0 0.8287 10.3804 -4.0535 C 0 0 0 0 0 0 1.9959 9.9960 -3.3537 C 0 0 0 0 0 0 3.1748 10.7547 -3.4698 C 0 0 0 0 0 0 3.1917 11.8986 -4.2854 C 0 0 0 0 0 0 4.3267 12.6377 -4.4027 O 0 0 0 0 0 0 -0.4191 9.6073 -3.9485 C 0 0 0 0 0 0 -0.5147 8.5482 -3.2203 N 0 0 0 0 0 0 -1.7115 7.9192 -3.1942 N 0 0 0 0 0 0 -2.4668 8.2154 -1.9750 C 0 0 0 0 0 0 -2.1093 7.2441 -0.8353 C 0 0 0 0 0 0 -1.2607 5.5833 -2.4701 C 0 0 0 0 0 0 -1.6017 6.5287 -3.6358 C 0 0 0 0 0 0 -1.9130 4.8701 -0.1778 C 0 0 0 0 0 0 -2.3859 3.4770 -0.5608 C 0 0 0 0 0 0 -1.4136 2.4964 -0.8606 C 0 0 0 0 0 0 -1.7996 1.2071 -1.2658 C 0 0 0 0 0 0 -3.1626 0.8857 -1.3778 C 0 0 0 0 0 0 -4.1449 1.8481 -1.0735 C 0 0 0 0 0 0 -3.7672 3.1518 -0.6524 C 0 0 0 0 0 0 -4.7871 4.0863 -0.3393 C 0 0 0 0 0 0 -6.1450 3.7328 -0.4565 C 0 0 0 0 0 0 -6.5052 2.4433 -0.8847 C 0 0 0 0 0 0 -5.5064 1.5021 -1.1898 C 0 0 0 0 0 0 0.1997 14.1199 -5.8547 H 0 0 0 0 0 0 1.2949 14.7693 -7.0686 H 0 0 0 0 0 0 0.7186 13.1150 -7.2301 H 0 0 0 0 0 0 -0.0364 11.8163 -5.4018 H 0 0 0 0 0 0 2.0000 9.1190 -2.7238 H 0 0 0 0 0 0 4.0679 10.4629 -2.9362 H 0 0 0 0 0 0 4.1671 13.3656 -4.9894 H 0 0 0 0 0 0 -1.2837 9.9587 -4.5157 H 0 0 0 0 0 0 -3.5295 8.1458 -2.2124 H 0 0 0 0 0 0 -2.2924 9.2486 -1.6660 H 0 0 0 0 0 0 -2.7983 7.3959 -0.0029 H 0 0 0 0 0 0 -1.1097 7.4781 -0.4633 H 0 0 0 0 0 0 -0.2192 5.7320 -2.1786 H 0 0 0 0 0 0 -1.3448 4.5528 -2.8176 H 0 0 0 0 0 0 -2.5527 6.2423 -4.0876 H 0 0 0 0 0 0 -0.8538 6.4457 -4.4279 H 0 0 0 0 0 0 -2.4424 5.1799 0.7246 H 0 0 0 0 0 0 -0.8553 4.8560 0.0926 H 0 0 0 0 0 0 -0.3579 2.7179 -0.7848 H 0 0 0 0 0 0 -1.0518 0.4589 -1.4917 H 0 0 0 0 0 0 -3.4504 -0.1085 -1.6913 H 0 0 0 0 0 0 -4.5716 5.0805 0.0163 H 0 0 0 0 0 0 -6.9190 4.4457 -0.2079 H 0 0 0 0 0 0 -7.5481 2.1699 -0.9697 H 0 0 0 0 0 0 -5.7938 0.5098 -1.5091 H 0 0 0 0 0 0 -2.1407 5.8264 -1.2904 N 0 3 0 0 0 0 -3.0820 5.6465 -1.6111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 53 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969028 > 42.6787 > 0.000115432 > 1 > ZINC03969028-2863 $$$$ ZINC03969060 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.3983 6.8333 1.3372 C 0 0 0 0 0 0 -1.6702 6.2319 1.2908 C 0 0 0 0 0 0 -1.8033 4.8452 1.4956 C 0 0 0 0 0 0 -0.6621 4.0531 1.7476 C 0 0 0 0 0 0 0.6122 4.6597 1.7910 C 0 0 0 0 0 0 0.7423 6.0466 1.5859 C 0 0 0 0 0 0 -0.8045 2.5602 1.9776 C 0 0 0 0 0 0 -0.6215 1.6444 0.3946 S 0 0 0 0 0 0 0.7640 1.7324 -0.0822 O 0 0 0 0 0 0 -1.7405 2.0014 -0.4852 O 0 0 0 0 0 0 -0.8563 -0.0137 0.8272 N 0 0 0 0 0 0 0.2694 -0.6493 1.5406 C 0 0 0 0 0 0 -0.0793 -2.0787 1.9892 C 0 0 0 0 0 0 -1.7443 -2.2699 0.2345 C 0 0 0 0 0 0 -1.4365 -0.8438 -0.2482 C 0 0 0 0 0 0 -0.7486 -4.3286 1.1624 C 0 0 0 0 0 0 0.5638 -5.0202 1.4800 C 0 0 0 0 0 0 0.8813 -5.5146 2.6905 C 0 0 0 0 0 0 2.1403 -6.1862 3.0567 C 0 0 0 0 0 0 3.1666 -6.4535 2.1190 C 0 0 0 0 0 0 4.3575 -7.0881 2.5233 C 0 0 0 0 0 0 4.5383 -7.4615 3.8674 C 0 0 0 0 0 0 3.5252 -7.2006 4.8074 C 0 0 0 0 0 0 2.3346 -6.5665 4.4030 C 0 0 0 0 0 0 -0.2972 7.8974 1.1770 H 0 0 0 0 0 0 -2.5442 6.8361 1.0934 H 0 0 0 0 0 0 -2.7870 4.4003 1.4464 H 0 0 0 0 0 0 1.5005 4.0713 1.9708 H 0 0 0 0 0 0 1.7185 6.5092 1.6147 H 0 0 0 0 0 0 -1.7872 2.3373 2.3878 H 0 0 0 0 0 0 -0.0456 2.2242 2.6780 H 0 0 0 0 0 0 1.1474 -0.6553 0.8903 H 0 0 0 0 0 0 0.5410 -0.0447 2.4070 H 0 0 0 0 0 0 -0.8498 -2.0535 2.7625 H 0 0 0 0 0 0 0.8049 -2.5246 2.4479 H 0 0 0 0 0 0 -2.5608 -2.2522 0.9596 H 0 0 0 0 0 0 -2.0932 -2.8633 -0.6128 H 0 0 0 0 0 0 -2.3604 -0.3847 -0.6068 H 0 0 0 0 0 0 -0.7528 -0.8503 -1.1001 H 0 0 0 0 0 0 -1.4466 -4.4296 1.9963 H 0 0 0 0 0 0 -1.1953 -4.8502 0.3137 H 0 0 0 0 0 0 1.2636 -5.1046 0.6612 H 0 0 0 0 0 0 0.1590 -5.4273 3.4908 H 0 0 0 0 0 0 3.0667 -6.1908 1.0780 H 0 0 0 0 0 0 5.1353 -7.2937 1.8014 H 0 0 0 0 0 0 5.4516 -7.9508 4.1767 H 0 0 0 0 0 0 3.6620 -7.4901 5.8399 H 0 0 0 0 0 0 1.5706 -6.3789 5.1437 H 0 0 0 0 0 0 -0.5408 -2.8941 0.8355 N 0 3 0 0 0 0 0.1843 -2.8480 0.1330 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03969060 > 7.78242 > 7.86992e-05 > 1 > ZINC03969060-2864 $$$$ ZINC03969066 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -14.6494 5.8888 1.5714 C 0 0 0 0 0 0 -13.1951 6.1707 1.8918 C 0 0 0 0 0 0 -12.3566 5.1316 2.3417 C 0 0 0 0 0 0 -11.0082 5.3936 2.6487 C 0 0 0 0 0 0 -10.4892 6.6985 2.5031 C 0 0 0 0 0 0 -11.3335 7.7411 2.0632 C 0 0 0 0 0 0 -12.6818 7.4761 1.7575 C 0 0 0 0 0 0 -9.0315 6.9814 2.8089 C 0 0 0 0 0 0 -6.9326 7.7741 1.7795 C 0 0 0 0 0 0 -6.1715 7.9879 0.4588 C 0 0 0 0 0 0 -6.1258 6.7619 -0.3428 N 0 0 0 0 0 0 -7.3482 5.9750 -0.5011 C 0 0 0 0 0 0 -8.0919 5.7968 0.8344 C 0 0 0 0 0 0 -5.0634 5.9791 -0.0420 N 0 0 0 0 0 0 -3.9923 6.1385 -0.7417 C 0 0 0 0 0 0 -2.7707 5.3528 -0.5085 C 0 0 0 0 0 0 -1.6297 5.6054 -1.2985 C 0 0 0 0 0 0 -0.4444 4.8707 -1.0980 C 0 0 0 0 0 0 -0.3757 3.8681 -0.1048 C 0 0 0 0 0 0 -1.5215 3.6149 0.6865 C 0 0 0 0 0 0 -2.7070 4.3506 0.4862 C 0 0 0 0 0 0 0.8972 3.1090 0.0777 C 0 0 0 0 0 0 1.9096 3.3130 -0.5930 O 0 0 0 0 0 0 0.8237 2.1819 1.0493 O 0 0 0 0 0 0 1.9607 1.3831 1.3296 C 0 0 0 0 0 0 -15.2645 6.0213 2.4621 H 0 0 0 0 0 0 -15.0190 6.5628 0.7978 H 0 0 0 0 0 0 -14.7814 4.8667 1.2146 H 0 0 0 0 0 0 -12.7504 4.1309 2.4592 H 0 0 0 0 0 0 -10.3863 4.5814 2.9990 H 0 0 0 0 0 0 -10.9684 8.7536 1.9637 H 0 0 0 0 0 0 -13.3272 8.2789 1.4270 H 0 0 0 0 0 0 -8.6175 6.2086 3.4598 H 0 0 0 0 0 0 -8.9865 7.9155 3.3722 H 0 0 0 0 0 0 -6.3217 7.1680 2.4518 H 0 0 0 0 0 0 -7.0793 8.7375 2.2705 H 0 0 0 0 0 0 -5.1600 8.3500 0.6561 H 0 0 0 0 0 0 -6.6582 8.7614 -0.1374 H 0 0 0 0 0 0 -7.9868 6.4861 -1.2232 H 0 0 0 0 0 0 -7.1128 5.0031 -0.9415 H 0 0 0 0 0 0 -7.5411 5.0937 1.4621 H 0 0 0 0 0 0 -9.0640 5.3445 0.6354 H 0 0 0 0 0 0 -3.9707 6.8795 -1.5437 H 0 0 0 0 0 0 -1.6510 6.3647 -2.0675 H 0 0 0 0 0 0 0.4193 5.0798 -1.7152 H 0 0 0 0 0 0 -1.5037 2.8537 1.4535 H 0 0 0 0 0 0 -3.5673 4.1347 1.1026 H 0 0 0 0 0 0 1.7368 0.6864 2.1372 H 0 0 0 0 0 0 2.2556 0.8052 0.4526 H 0 0 0 0 0 0 2.8045 2.0022 1.6373 H 0 0 0 0 0 0 -8.2386 7.0923 1.5596 N 0 3 0 0 0 0 -8.7765 7.6905 0.9491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03969066 > 45.0451 > 0.000142719 > 1 > ZINC03969066-2865 $$$$ ZINC03969067 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.9130 -11.7946 -8.3598 C 0 0 0 0 0 0 0.8472 -10.5613 -7.4577 C 0 0 0 0 0 0 -0.5051 -10.3631 -7.0725 O 0 0 0 0 0 0 -0.8055 -9.2914 -6.2570 C 0 0 0 0 0 0 0.1442 -8.3682 -5.7525 C 0 0 0 0 0 0 -0.2605 -7.2990 -4.9214 C 0 0 0 0 0 0 -1.6289 -7.1544 -4.5951 C 0 0 0 0 0 0 -2.5769 -8.0675 -5.0918 C 0 0 0 0 0 0 -2.1611 -9.1266 -5.9159 C 0 0 0 0 0 0 -3.0697 -10.0144 -6.4001 O 0 0 0 0 0 0 0.7533 -6.3610 -4.4136 C 0 0 0 0 0 0 0.4519 -5.3667 -3.6507 N 0 0 0 0 0 0 1.4643 -4.5708 -3.2374 N 0 0 0 0 0 0 1.9065 -4.8926 -1.8787 C 0 0 0 0 0 0 1.0876 -4.1320 -0.8198 C 0 0 0 0 0 0 0.4231 -2.4353 -2.5018 C 0 0 0 0 0 0 1.2282 -3.1705 -3.5884 C 0 0 0 0 0 0 0.2879 -1.9194 -0.0729 C 0 0 0 0 0 0 0.5684 -0.4346 -0.1959 C 0 0 0 0 0 0 -0.3992 0.4302 -0.7517 C 0 0 0 0 0 0 -0.1251 1.8044 -0.8846 C 0 0 0 0 0 0 1.1142 2.3234 -0.4600 C 0 0 0 0 0 0 2.0763 1.4636 0.1061 C 0 0 0 0 0 0 1.8052 0.0887 0.2397 C 0 0 0 0 0 0 1.4034 3.8051 -0.5944 C 0 0 0 0 0 0 0.5536 -12.6817 -7.8376 H 0 0 0 0 0 0 0.3007 -11.6604 -9.2519 H 0 0 0 0 0 0 1.9358 -11.9889 -8.6832 H 0 0 0 0 0 0 1.2215 -9.6910 -7.9991 H 0 0 0 0 0 0 1.4755 -10.7161 -6.5792 H 0 0 0 0 0 0 1.1905 -8.4685 -5.9961 H 0 0 0 0 0 0 -1.9649 -6.3450 -3.9643 H 0 0 0 0 0 0 -3.6230 -7.9590 -4.8441 H 0 0 0 0 0 0 -2.6224 -10.6555 -6.9373 H 0 0 0 0 0 0 1.7923 -6.5291 -4.7051 H 0 0 0 0 0 0 2.9632 -4.6331 -1.7983 H 0 0 0 0 0 0 1.8454 -5.9698 -1.7077 H 0 0 0 0 0 0 1.5438 -4.2769 0.1608 H 0 0 0 0 0 0 0.0843 -4.5599 -0.7662 H 0 0 0 0 0 0 -0.6142 -2.7745 -2.5309 H 0 0 0 0 0 0 0.4112 -1.3702 -2.7360 H 0 0 0 0 0 0 2.1976 -2.6901 -3.7293 H 0 0 0 0 0 0 0.7172 -3.1077 -4.5521 H 0 0 0 0 0 0 0.6342 -2.2416 0.9110 H 0 0 0 0 0 0 -0.7867 -2.1117 -0.0996 H 0 0 0 0 0 0 -1.3601 0.0569 -1.0780 H 0 0 0 0 0 0 -0.8717 2.4635 -1.3070 H 0 0 0 0 0 0 3.0225 1.8620 0.4472 H 0 0 0 0 0 0 2.5555 -0.5465 0.6891 H 0 0 0 0 0 0 1.0748 4.3361 0.2996 H 0 0 0 0 0 0 2.4706 3.9867 -0.7265 H 0 0 0 0 0 0 0.8835 4.2297 -1.4539 H 0 0 0 0 0 0 0.9820 -2.6811 -1.1405 N 0 3 0 0 0 0 1.9254 -2.3210 -1.1604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 53 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969067 > 33.9878 > 0.000105181 > 1 > ZINC03969067-2866 $$$$ ZINC03969068 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.9888 0.7461 -8.3358 C 0 0 0 0 0 0 -2.4663 0.6304 -7.0231 O 0 0 0 0 0 0 -2.9597 -0.3135 -6.2020 C 0 0 0 0 0 0 -3.8640 -1.0867 -6.5189 O 0 0 0 0 0 0 -2.3019 -0.3252 -4.8614 C 0 0 0 0 0 0 -2.6974 -1.2898 -3.9076 C 0 0 0 0 0 0 -2.0943 -1.3330 -2.6351 C 0 0 0 0 0 0 -1.0931 -0.4036 -2.2854 C 0 0 0 0 0 0 -0.6845 0.5537 -3.2412 C 0 0 0 0 0 0 -1.2845 0.5960 -4.5157 C 0 0 0 0 0 0 -0.4821 -0.4893 -0.9435 C 0 0 0 0 0 0 -0.2008 0.4973 -0.1535 N 0 0 0 0 0 0 -0.5402 1.7791 -0.4536 N 0 0 0 0 0 0 -1.9499 2.0925 -0.1883 C 0 0 0 0 0 0 -2.1606 2.5907 1.2522 C 0 0 0 0 0 0 0.2366 3.2011 1.4266 C 0 0 0 0 0 0 0.4861 2.7217 -0.0140 C 0 0 0 0 0 0 -1.4015 4.2266 2.9662 C 0 0 0 0 0 0 -2.6744 5.0576 2.9829 C 0 0 0 0 0 0 -3.8132 4.5290 3.6312 C 0 0 0 0 0 0 -5.0276 5.2368 3.6336 C 0 0 0 0 0 0 -5.1162 6.4800 2.9854 C 0 0 0 0 0 0 -3.9881 7.0259 2.3426 C 0 0 0 0 0 0 -2.7520 6.3249 2.3424 C 0 0 0 0 0 0 -1.6356 6.9169 1.6984 C 0 0 0 0 0 0 -1.7544 8.1669 1.0612 C 0 0 0 0 0 0 -2.9857 8.8451 1.0591 C 0 0 0 0 0 0 -4.0996 8.2764 1.7014 C 0 0 0 0 0 0 -4.0560 0.9706 -8.3116 H 0 0 0 0 0 0 -2.4831 1.5512 -8.8686 H 0 0 0 0 0 0 -2.8412 -0.1784 -8.8958 H 0 0 0 0 0 0 -3.4661 -2.0101 -4.1543 H 0 0 0 0 0 0 -2.4122 -2.0865 -1.9281 H 0 0 0 0 0 0 0.1040 1.2537 -3.0068 H 0 0 0 0 0 0 -0.9478 1.3374 -5.2265 H 0 0 0 0 0 0 -0.2587 -1.4943 -0.5829 H 0 0 0 0 0 0 -2.2631 2.8570 -0.9010 H 0 0 0 0 0 0 -2.5818 1.2241 -0.3851 H 0 0 0 0 0 0 -2.0622 1.7498 1.9415 H 0 0 0 0 0 0 -3.1826 2.9589 1.3502 H 0 0 0 0 0 0 0.4543 2.3863 2.1203 H 0 0 0 0 0 0 0.9306 4.0093 1.6624 H 0 0 0 0 0 0 1.4748 2.2649 -0.1014 H 0 0 0 0 0 0 0.4822 3.5686 -0.7019 H 0 0 0 0 0 0 -1.4516 3.4318 3.7131 H 0 0 0 0 0 0 -0.5684 4.8625 3.2698 H 0 0 0 0 0 0 -3.7731 3.5734 4.1356 H 0 0 0 0 0 0 -5.8960 4.8295 4.1334 H 0 0 0 0 0 0 -6.0548 7.0171 2.9914 H 0 0 0 0 0 0 -0.6619 6.4555 1.6879 H 0 0 0 0 0 0 -0.8982 8.6185 0.5793 H 0 0 0 0 0 0 -3.0757 9.8075 0.5744 H 0 0 0 0 0 0 -5.0398 8.8103 1.7024 H 0 0 0 0 0 0 -1.1715 3.6451 1.6198 N 0 3 0 0 0 0 -1.3267 4.4025 0.9690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03969068 > 56.2539 > 0.000101163 > 1 > ZINC03969068-2867 $$$$ ZINC03969097 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 5.5526 -1.4365 -1.1407 C 0 0 0 0 0 0 5.4536 -2.8127 -0.8515 C 0 0 0 0 0 0 4.3242 -3.2696 -0.1530 C 0 0 0 0 0 0 3.3285 -2.3746 0.2445 C 0 0 0 0 0 0 2.2662 -2.9654 0.9303 C 0 0 0 0 0 0 1.1988 -2.1819 1.3947 C 0 0 0 0 0 0 1.2280 -0.7945 1.1463 C 0 0 0 0 0 0 2.3062 -0.1960 0.4419 C 0 0 0 0 0 0 3.3930 -0.9889 -0.0218 C 0 0 0 0 0 0 4.5375 -0.5403 -0.7324 C 0 0 0 0 0 0 2.2877 1.2632 0.2172 C 0 0 0 0 0 0 1.3649 1.9080 -0.4116 N 0 0 0 0 0 0 0.3616 1.2185 -1.0131 N 0 0 0 0 0 0 -0.6568 1.7856 -1.6748 C 0 0 0 0 0 0 -0.8596 2.9969 -1.7291 O 0 0 0 0 0 0 -1.6189 0.8275 -2.3184 C 0 0 0 0 0 0 -1.1664 -0.3566 -2.9453 C 0 0 0 0 0 0 -2.0797 -1.2124 -3.5925 C 0 0 0 0 0 0 -3.4539 -0.8897 -3.6250 C 0 0 0 0 0 0 -3.9098 0.2828 -2.9867 C 0 0 0 0 0 0 -2.9945 1.1401 -2.3483 C 0 0 0 0 0 0 -4.4302 -1.7843 -4.3643 C 0 0 0 0 0 0 -5.0701 -0.1829 -6.1600 C 0 0 0 0 0 0 -5.0121 0.0818 -7.6750 C 0 0 0 0 0 0 -5.6111 -1.0135 -8.3534 O 0 0 0 0 0 0 -4.9276 -2.2399 -8.1391 C 0 0 0 0 0 0 -4.9845 -2.5831 -6.6388 C 0 0 0 0 0 0 2.5634 -4.4449 1.0354 C 0 0 0 0 0 0 3.9116 -4.6448 0.3212 C 0 0 0 0 0 0 6.4147 -1.0630 -1.6748 H 0 0 0 0 0 0 6.2312 -3.4985 -1.1563 H 0 0 0 0 0 0 0.3820 -2.6295 1.9427 H 0 0 0 0 0 0 0.4205 -0.1779 1.5168 H 0 0 0 0 0 0 4.6542 0.5062 -0.9731 H 0 0 0 0 0 0 3.1304 1.8334 0.6103 H 0 0 0 0 0 0 0.4258 0.2141 -0.9561 H 0 0 0 0 0 0 -0.1133 -0.6037 -2.9507 H 0 0 0 0 0 0 -1.7078 -2.1112 -4.0646 H 0 0 0 0 0 0 -4.9582 0.5480 -2.9908 H 0 0 0 0 0 0 -3.3440 2.0508 -1.8784 H 0 0 0 0 0 0 -4.1315 -2.8203 -4.1924 H 0 0 0 0 0 0 -5.4356 -1.6817 -3.9506 H 0 0 0 0 0 0 -6.1106 -0.1895 -5.8297 H 0 0 0 0 0 0 -4.5796 0.6413 -5.6401 H 0 0 0 0 0 0 -3.9847 0.2251 -8.0146 H 0 0 0 0 0 0 -5.5579 0.9938 -7.9204 H 0 0 0 0 0 0 -3.8975 -2.1685 -8.4928 H 0 0 0 0 0 0 -5.4114 -3.0228 -8.7247 H 0 0 0 0 0 0 -4.4340 -3.5077 -6.4555 H 0 0 0 0 0 0 -6.0201 -2.7687 -6.3462 H 0 0 0 0 0 0 2.6226 -4.7385 2.0840 H 0 0 0 0 0 0 1.7701 -5.0232 0.5613 H 0 0 0 0 0 0 3.8186 -5.3209 -0.5291 H 0 0 0 0 0 0 4.6660 -5.0468 0.9983 H 0 0 0 0 0 0 -4.4228 -1.4792 -5.8180 N 0 3 0 0 0 0 -3.4457 -1.3887 -6.0635 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03969097 > 85.4261 > 7.30628e-05 > 1 > ZINC03969097-2868 $$$$ ZINC03969125 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 10.7195 -3.7901 -5.9942 C 0 0 0 0 0 0 11.0860 -3.3026 -4.5867 C 0 0 0 0 0 0 9.9982 -3.4919 -3.6879 O 0 0 0 0 0 0 9.8654 -4.6453 -2.9999 C 0 0 0 0 0 0 10.6679 -5.5732 -3.1180 O 0 0 0 0 0 0 8.6964 -4.6683 -2.0959 C 0 0 0 0 0 0 7.5835 -3.7430 -2.1282 C 0 0 0 0 0 0 6.6612 -3.9883 -1.1458 C 0 0 0 0 0 0 7.0844 -5.3629 -0.1895 S 0 0 0 0 0 0 8.5673 -5.6211 -1.0922 C 0 0 0 0 0 0 9.4371 -6.6362 -0.8164 N 0 0 0 0 0 0 9.4792 -7.4716 0.2369 C 0 0 0 0 0 0 8.7123 -7.4315 1.1950 O 0 0 0 0 0 0 10.5870 -8.5149 0.2112 C 0 0 0 0 0 0 5.4045 -3.2228 -0.8909 C 0 0 0 0 0 0 5.8880 -2.0865 -3.0197 C 0 0 0 0 0 0 7.3500 -2.5827 -3.0638 C 0 0 0 0 0 0 4.1163 -1.1947 -1.5382 C 0 0 0 0 0 0 3.7913 -0.6773 -0.1240 C 0 0 0 0 0 0 2.4967 0.1074 -0.1164 C 0 0 0 0 0 0 1.2659 -0.5578 0.0721 C 0 0 0 0 0 0 0.0612 0.1712 0.0654 C 0 0 0 0 0 0 0.0814 1.5653 -0.1287 C 0 0 0 0 0 0 1.3072 2.2322 -0.3138 C 0 0 0 0 0 0 2.5137 1.5060 -0.3076 C 0 0 0 0 0 0 11.5406 -3.6103 -6.6888 H 0 0 0 0 0 0 10.5131 -4.8608 -6.0022 H 0 0 0 0 0 0 9.8408 -3.2720 -6.3779 H 0 0 0 0 0 0 11.3154 -2.2374 -4.6214 H 0 0 0 0 0 0 11.9897 -3.7989 -4.2285 H 0 0 0 0 0 0 10.1747 -6.7696 -1.4978 H 0 0 0 0 0 0 11.5660 -8.0358 0.2001 H 0 0 0 0 0 0 10.5311 -9.1503 1.0958 H 0 0 0 0 0 0 10.4955 -9.1515 -0.6687 H 0 0 0 0 0 0 5.2957 -3.0590 0.1820 H 0 0 0 0 0 0 4.5508 -3.8254 -1.2070 H 0 0 0 0 0 0 5.2400 -2.7998 -3.5338 H 0 0 0 0 0 0 5.8157 -1.1473 -3.5708 H 0 0 0 0 0 0 8.0273 -1.7651 -2.8112 H 0 0 0 0 0 0 7.5826 -2.8624 -4.0927 H 0 0 0 0 0 0 3.3078 -1.8318 -1.9028 H 0 0 0 0 0 0 4.1487 -0.3333 -2.2082 H 0 0 0 0 0 0 4.5922 -0.0373 0.2502 H 0 0 0 0 0 0 3.6896 -1.4952 0.5903 H 0 0 0 0 0 0 1.2289 -1.6264 0.2294 H 0 0 0 0 0 0 -0.8820 -0.3360 0.2145 H 0 0 0 0 0 0 -0.8440 2.1245 -0.1291 H 0 0 0 0 0 0 1.3185 3.3040 -0.4552 H 0 0 0 0 0 0 3.4442 2.0380 -0.4449 H 0 0 0 0 0 0 5.4107 -1.9226 -1.6171 N 0 3 1 0 0 0 6.1023 -1.3478 -1.1557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 50 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03969125 > 50_R_15_16_18_51 > 35.3486 > 6.47243e-05 > 1 > 50_R_15_16_18_51 > 50_R_15_16_18_51 > ZINC03969125-2869 $$$$ ZINC03969154 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -11.0054 -0.1936 0.0234 C 0 0 0 0 0 0 -10.2334 -0.2281 1.3434 C 0 0 0 0 0 0 -9.0285 0.5063 1.1768 O 0 0 0 0 0 0 -8.1763 0.6176 2.2532 C 0 0 0 0 0 0 -8.4061 0.0298 3.5201 C 0 0 0 0 0 0 -7.4742 0.2023 4.5600 C 0 0 0 0 0 0 -6.3062 0.9578 4.3509 C 0 0 0 0 0 0 -6.0554 1.5543 3.0918 C 0 0 0 0 0 0 -7.0039 1.3725 2.0550 C 0 0 0 0 0 0 -4.8684 2.3244 2.8644 N 0 0 0 0 0 0 -4.3559 3.2262 3.7192 C 0 0 0 0 0 0 -4.7882 3.5398 4.8219 O 0 0 0 0 0 0 -3.0750 3.8427 3.1690 C 0 0 0 0 0 0 -2.9576 3.2222 1.7702 C 0 0 2 0 0 0 -3.1199 3.9815 1.0027 H 0 0 0 0 0 0 -4.1098 2.2332 1.7626 C 0 0 0 0 0 0 -4.1520 1.3708 0.8890 O 0 0 0 0 0 0 -1.2542 2.4397 0.1235 C 0 0 0 0 0 0 -0.0549 1.5264 0.0108 C 0 0 0 0 0 0 1.2600 2.0543 0.1217 C 0 0 0 0 0 0 2.3857 1.2024 0.0432 C 0 0 0 0 0 0 2.1588 -0.1693 -0.1464 C 0 0 0 0 0 0 0.8847 -0.6829 -0.2581 C 0 0 0 0 0 0 -0.2518 0.1369 -0.1859 C 0 0 0 0 0 0 0.9482 -2.0253 -0.4338 O 0 0 0 0 0 0 2.3173 -2.3473 -0.4516 C 0 0 0 0 0 0 3.0636 -1.1734 -0.2502 O 0 0 0 0 0 0 -11.2456 0.8307 -0.2620 H 0 0 0 0 0 0 -10.4216 -0.6386 -0.7826 H 0 0 0 0 0 0 -11.9413 -0.7468 0.1039 H 0 0 0 0 0 0 -10.0153 -1.2626 1.6132 H 0 0 0 0 0 0 -10.8421 0.2117 2.1352 H 0 0 0 0 0 0 -9.2905 -0.5556 3.7215 H 0 0 0 0 0 0 -7.6608 -0.2456 5.5257 H 0 0 0 0 0 0 -5.6159 1.0731 5.1749 H 0 0 0 0 0 0 -6.8533 1.8127 1.0800 H 0 0 0 0 0 0 -2.2421 3.6008 3.8302 H 0 0 0 0 0 0 -3.1829 4.9280 3.1300 H 0 0 0 0 0 0 -0.9879 3.4482 -0.1985 H 0 0 0 0 0 0 -2.0416 2.0869 -0.5461 H 0 0 0 0 0 0 1.4280 3.1142 0.2559 H 0 0 0 0 0 0 3.3940 1.5856 0.1190 H 0 0 0 0 0 0 -1.2347 -0.3030 -0.2893 H 0 0 0 0 0 0 2.5792 -2.7862 -1.4158 H 0 0 0 0 0 0 2.5398 -3.0659 0.3388 H 0 0 0 0 0 0 -1.7134 2.4486 1.5275 N 0 3 0 0 0 0 -1.9060 1.4802 1.7583 H 0 0 0 0 0 0 -0.9520 2.7811 2.1000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 46 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03969154 > 14_R_46_16_13_15 > 27.8277 > 8.54173e-05 > 1 > 14_R_46_16_13_15 > 14_R_46_16_13_15 > ZINC03969154-2870 $$$$ ZINC03969155 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.8203 11.5894 -3.8668 C 0 0 0 0 0 0 7.4122 11.0553 -3.5992 C 0 0 0 0 0 0 7.5067 9.6653 -3.3208 O 0 0 0 0 0 0 6.3462 8.9668 -3.0713 C 0 0 0 0 0 0 5.0558 9.5474 -3.0311 C 0 0 0 0 0 0 3.9275 8.7498 -2.7648 C 0 0 0 0 0 0 4.0705 7.3692 -2.5348 C 0 0 0 0 0 0 5.3517 6.7692 -2.5693 C 0 0 0 0 0 0 6.4779 7.5835 -2.8405 C 0 0 0 0 0 0 5.5151 5.3677 -2.3316 N 0 0 0 0 0 0 6.2336 4.5414 -3.1098 C 0 0 0 0 0 0 6.8094 4.8165 -4.1553 O 0 0 0 0 0 0 6.2135 3.1169 -2.5685 C 0 0 0 0 0 0 5.4225 3.2493 -1.2598 C 0 0 1 0 0 0 6.0785 3.0835 -0.4030 H 0 0 0 0 0 0 4.9852 4.7041 -1.2943 C 0 0 0 0 0 0 4.1162 5.0880 -0.5152 O 0 0 0 0 0 0 3.8172 1.9996 0.1839 C 0 0 0 0 0 0 2.4846 1.2888 0.1222 C 0 0 0 0 0 0 1.2799 2.0313 0.2534 C 0 0 0 0 0 0 0.0247 1.3859 0.1716 C 0 0 0 0 0 0 0.0127 -0.0010 -0.0416 C 0 0 0 0 0 0 1.1800 -0.7236 -0.1653 C 0 0 0 0 0 0 2.4405 -0.1119 -0.0874 C 0 0 0 0 0 0 0.8874 -2.0321 -0.3635 O 0 0 0 0 0 0 -0.5165 -2.1206 -0.3402 C 0 0 0 0 0 0 -1.0507 -0.8337 -0.1567 O 0 0 0 0 0 0 9.4664 11.4387 -3.0019 H 0 0 0 0 0 0 9.2752 11.0816 -4.7176 H 0 0 0 0 0 0 8.7981 12.6568 -4.0868 H 0 0 0 0 0 0 6.7828 11.2275 -4.4738 H 0 0 0 0 0 0 6.9744 11.5850 -2.7517 H 0 0 0 0 0 0 4.9049 10.6028 -3.2012 H 0 0 0 0 0 0 2.9474 9.2041 -2.7369 H 0 0 0 0 0 0 3.1827 6.7878 -2.3332 H 0 0 0 0 0 0 7.4710 7.1588 -2.8803 H 0 0 0 0 0 0 7.2373 2.7793 -2.3988 H 0 0 0 0 0 0 5.7479 2.4566 -3.3011 H 0 0 0 0 0 0 3.7388 2.8597 0.8523 H 0 0 0 0 0 0 4.5750 1.3359 0.6046 H 0 0 0 0 0 0 1.2989 3.0990 0.4287 H 0 0 0 0 0 0 -0.9021 1.9334 0.2750 H 0 0 0 0 0 0 3.3314 -0.7172 -0.1785 H 0 0 0 0 0 0 -0.8781 -2.5386 -1.2810 H 0 0 0 0 0 0 -0.8311 -2.7671 0.4808 H 0 0 0 0 0 0 4.1954 2.4170 -1.1818 N 0 3 0 0 0 0 4.2780 1.5843 -1.7460 H 0 0 0 0 0 0 3.4216 2.9748 -1.5243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 46 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC03969155 > 14_S_46_16_13_15 > 28.5387 > 4.97052e-05 > 1 > 14_S_46_16_13_15 > 14_S_46_16_13_15 > ZINC03969155-2871 $$$$ ZINC03969171 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 8.9149 5.6721 1.2788 C 0 0 0 0 0 0 8.0981 6.8322 1.3364 O 0 0 0 0 0 0 6.8224 6.7594 0.8231 C 0 0 0 0 0 0 6.0653 7.9467 0.8294 C 0 0 0 0 0 0 4.7511 7.9680 0.3242 C 0 0 0 0 0 0 4.1623 6.7916 -0.1842 C 0 0 0 0 0 0 4.9228 5.5993 -0.2087 C 0 0 0 0 0 0 6.2397 5.5814 0.2937 C 0 0 0 0 0 0 2.7621 6.8332 -0.7228 C 0 0 0 0 0 0 2.3274 7.8252 -1.3029 O 0 0 0 0 0 0 2.0214 5.7494 -0.4509 N 0 0 0 0 0 0 0.7282 5.6012 -0.8390 N 0 0 0 0 0 0 0.0351 4.5785 -0.4734 C 0 0 0 0 0 0 0.3626 3.4204 0.3677 C 0 0 0 0 0 0 1.5293 3.0565 1.0736 C 0 0 0 0 0 0 1.5150 1.8535 1.8138 C 0 0 0 0 0 0 0.3590 1.0388 1.8486 C 0 0 0 0 0 0 -0.8064 1.4107 1.1444 C 0 0 0 0 0 0 -0.7751 2.6110 0.4072 C 0 0 0 0 0 0 -1.7994 3.1965 -0.3630 N 0 0 0 0 0 0 -1.3744 4.3605 -0.8855 C 0 0 0 0 0 0 -2.0645 5.1005 -1.5915 O 0 0 0 0 0 0 -3.1638 2.6778 -0.4948 C 0 0 0 0 0 0 -3.5720 2.4410 -2.9597 C 0 0 0 0 0 0 -4.7956 2.6029 -3.8576 C 0 0 0 0 0 0 -5.9627 2.4875 -2.8790 C 0 0 0 0 0 0 -5.4199 3.0417 -1.5535 C 0 0 0 0 0 0 8.4906 4.8564 1.8655 H 0 0 0 0 0 0 9.0644 5.3400 0.2505 H 0 0 0 0 0 0 9.8953 5.9021 1.6960 H 0 0 0 0 0 0 6.5032 8.8540 1.2204 H 0 0 0 0 0 0 4.1922 8.8940 0.3281 H 0 0 0 0 0 0 4.5158 4.6929 -0.6313 H 0 0 0 0 0 0 6.7895 4.6534 0.2549 H 0 0 0 0 0 0 2.4353 5.0102 0.0904 H 0 0 0 0 0 0 2.4217 3.6623 1.0763 H 0 0 0 0 0 0 2.3954 1.5527 2.3662 H 0 0 0 0 0 0 0.3706 0.1241 2.4264 H 0 0 0 0 0 0 -1.6814 0.7787 1.1895 H 0 0 0 0 0 0 -3.1573 1.5885 -0.4408 H 0 0 0 0 0 0 -3.6933 3.0201 0.3963 H 0 0 0 0 0 0 -2.6737 2.8795 -3.3984 H 0 0 0 0 0 0 -3.3800 1.3793 -2.7928 H 0 0 0 0 0 0 -4.8372 1.8625 -4.6586 H 0 0 0 0 0 0 -4.7926 3.5913 -4.3219 H 0 0 0 0 0 0 -6.2378 1.4380 -2.7575 H 0 0 0 0 0 0 -6.8523 3.0173 -3.2250 H 0 0 0 0 0 0 -5.7352 2.4099 -0.7208 H 0 0 0 0 0 0 -5.8000 4.0474 -1.3644 H 0 0 0 0 0 0 -3.9440 3.1022 -1.6896 N 0 3 0 0 0 0 -3.6981 4.0839 -1.8198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03969171 > 96.3929 > 9.33216e-05 > 1 > ZINC03969171-2872 $$$$ ZINC03969172 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.0078 -6.9319 0.4350 C 0 0 0 0 0 0 -1.0095 -6.2448 -0.2780 O 0 0 0 0 0 0 -1.0546 -4.8711 -0.1912 C 0 0 0 0 0 0 -2.1123 -4.2256 -0.8600 C 0 0 0 0 0 0 -2.2396 -2.8237 -0.8260 C 0 0 0 0 0 0 -1.2987 -2.0362 -0.1299 C 0 0 0 0 0 0 -0.2416 -2.6799 0.5555 C 0 0 0 0 0 0 -0.1177 -4.0838 0.5226 C 0 0 0 0 0 0 -1.4587 -0.5428 -0.0964 C 0 0 0 0 0 0 -2.5678 -0.0166 -0.1603 O 0 0 0 0 0 0 -0.3154 0.1549 -0.0618 N 0 0 0 0 0 0 -0.2496 1.5147 -0.0680 N 0 0 0 0 0 0 0.8960 2.1033 -0.0150 C 0 0 0 0 0 0 1.1251 3.5376 -0.0338 C 0 0 0 0 0 0 0.2153 4.6067 -0.1062 C 0 0 0 0 0 0 0.7381 5.9192 -0.1038 C 0 0 0 0 0 0 2.1354 6.1399 -0.0315 C 0 0 0 0 0 0 3.0385 5.0549 0.0411 C 0 0 0 0 0 0 2.4996 3.7521 0.0389 C 0 0 0 0 0 0 3.1597 2.5072 0.1024 N 0 0 0 0 0 0 2.2593 1.5057 0.0936 C 0 0 0 0 0 0 2.5237 0.3065 0.2056 O 0 0 0 0 0 0 4.6088 2.3228 0.1665 C 0 0 0 0 0 0 4.8787 0.8824 2.1998 C 0 0 0 0 0 0 5.9834 0.6907 3.2343 C 0 0 0 0 0 0 7.2234 1.2255 2.5215 C 0 0 0 0 0 0 6.6953 2.2858 1.5429 C 0 0 0 0 0 0 -0.1095 -8.0049 0.2831 H 0 0 0 0 0 0 1.0006 -6.6554 0.0782 H 0 0 0 0 0 0 -0.0588 -6.7419 1.5071 H 0 0 0 0 0 0 -2.8385 -4.8157 -1.4005 H 0 0 0 0 0 0 -3.0662 -2.3507 -1.3386 H 0 0 0 0 0 0 0.4773 -2.1088 1.1236 H 0 0 0 0 0 0 0.7019 -4.5371 1.0582 H 0 0 0 0 0 0 0.5692 -0.3392 -0.0526 H 0 0 0 0 0 0 -0.8505 4.4287 -0.1638 H 0 0 0 0 0 0 0.0632 6.7628 -0.1617 H 0 0 0 0 0 0 2.5104 7.1547 -0.0371 H 0 0 0 0 0 0 4.0997 5.2493 0.0876 H 0 0 0 0 0 0 4.8831 1.4703 -0.4598 H 0 0 0 0 0 0 5.0753 3.1821 -0.3168 H 0 0 0 0 0 0 3.8856 0.9086 2.6518 H 0 0 0 0 0 0 4.8993 0.0513 1.4911 H 0 0 0 0 0 0 6.0918 -0.3487 3.5503 H 0 0 0 0 0 0 5.7755 1.2857 4.1257 H 0 0 0 0 0 0 7.7057 0.4178 1.9671 H 0 0 0 0 0 0 7.9638 1.6245 3.2176 H 0 0 0 0 0 0 7.1409 2.1352 0.5572 H 0 0 0 0 0 0 6.9618 3.2925 1.8698 H 0 0 0 0 0 0 5.2166 2.1500 1.5119 N 0 3 0 0 0 0 4.8581 2.8910 2.0988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03969172 > 97.3087 > 9.65383e-05 > 1 > ZINC03969172-2873 $$$$ ZINC03969187 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.3767 8.9304 -2.6274 C 0 0 0 0 0 0 -0.4753 7.8841 -2.2882 O 0 0 0 0 0 0 0.0866 7.1790 -3.3279 C 0 0 0 0 0 0 1.3072 6.5206 -3.0801 C 0 0 0 0 0 0 1.9297 5.7544 -4.0843 C 0 0 0 0 0 0 1.3246 5.6234 -5.3518 C 0 0 0 0 0 0 0.1123 6.2955 -5.6131 C 0 0 0 0 0 0 -0.5046 7.0669 -4.6096 C 0 0 0 0 0 0 1.9446 4.7201 -6.4159 C 0 0 0 0 0 0 1.2614 3.3451 -6.4581 C 0 0 0 0 0 0 1.2365 2.6962 -7.5003 O 0 0 0 0 0 0 0.7027 2.9184 -5.3169 N 0 0 0 0 0 0 -0.1126 1.8371 -5.1958 N 0 0 0 0 0 0 -0.7909 1.6904 -4.1080 C 0 0 0 0 0 0 -1.7542 0.6416 -3.8193 C 0 0 0 0 0 0 -2.1531 -0.4689 -4.5833 C 0 0 0 0 0 0 -3.1273 -1.3320 -4.0335 C 0 0 0 0 0 0 -3.6779 -1.0780 -2.7531 C 0 0 0 0 0 0 -3.2688 0.0439 -1.9968 C 0 0 0 0 0 0 -2.2990 0.8961 -2.5615 C 0 0 0 0 0 0 -1.7204 2.0675 -2.0311 N 0 0 0 0 0 0 -0.8041 2.5524 -2.8880 C 0 0 0 0 0 0 -0.1009 3.5449 -2.6766 O 0 0 0 0 0 0 -1.9979 2.6276 -0.7067 C 0 0 0 0 0 0 -2.7171 4.9847 -1.1784 C 0 0 0 0 0 0 -2.8510 6.2063 -0.2696 C 0 0 0 0 0 0 -2.6528 5.6248 1.1248 C 0 0 0 0 0 0 -1.6235 4.5110 0.9105 C 0 0 0 0 0 0 -0.9616 9.5875 -3.3936 H 0 0 0 0 0 0 -2.3326 8.5355 -2.9728 H 0 0 0 0 0 0 -1.5725 9.5385 -1.7443 H 0 0 0 0 0 0 1.7766 6.6105 -2.1115 H 0 0 0 0 0 0 2.8646 5.2558 -3.8696 H 0 0 0 0 0 0 -0.3578 6.2087 -6.5834 H 0 0 0 0 0 0 -1.4368 7.5572 -4.8461 H 0 0 0 0 0 0 3.0097 4.5817 -6.2282 H 0 0 0 0 0 0 1.8569 5.1927 -7.3952 H 0 0 0 0 0 0 0.7525 3.5290 -4.5063 H 0 0 0 0 0 0 -1.7261 -0.6559 -5.5597 H 0 0 0 0 0 0 -3.4539 -2.1962 -4.5961 H 0 0 0 0 0 0 -4.4203 -1.7553 -2.3526 H 0 0 0 0 0 0 -3.6987 0.2177 -1.0212 H 0 0 0 0 0 0 -3.0239 2.3990 -0.4152 H 0 0 0 0 0 0 -1.3591 2.0735 -0.0166 H 0 0 0 0 0 0 -2.3817 5.2549 -2.1819 H 0 0 0 0 0 0 -3.6892 4.4975 -1.2744 H 0 0 0 0 0 0 -3.8055 6.7223 -0.3864 H 0 0 0 0 0 0 -2.0588 6.9252 -0.4833 H 0 0 0 0 0 0 -3.5925 5.2036 1.4872 H 0 0 0 0 0 0 -2.3251 6.3706 1.8515 H 0 0 0 0 0 0 -1.7662 3.6975 1.6243 H 0 0 0 0 0 0 -0.6147 4.9003 1.0604 H 0 0 0 0 0 0 -1.7492 4.0836 -0.5056 N 0 3 0 0 0 0 -0.8535 4.2631 -0.9568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969187 > 84.6625 > 9.74406e-05 > 1 > ZINC03969187-2874 $$$$ ZINC03969230 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.4006 -2.2050 2.8030 C 0 0 0 0 0 0 -6.1218 -0.7177 2.7178 C 0 0 0 0 0 0 -5.0344 -0.1617 3.4162 C 0 0 0 0 0 0 -4.7835 1.2198 3.3423 C 0 0 0 0 0 0 -5.6138 2.0596 2.5672 C 0 0 0 0 0 0 -6.7207 1.5035 1.8744 C 0 0 0 0 0 0 -6.9621 0.1155 1.9547 C 0 0 0 0 0 0 -7.6780 2.3583 1.0578 C 0 0 0 0 0 0 -5.2857 3.5405 2.4851 C 0 0 0 0 0 0 -4.6999 5.3077 0.8628 C 0 0 0 0 0 0 -4.1212 5.6001 -0.5330 C 0 0 0 0 0 0 -2.8122 4.9764 -0.7170 N 0 0 0 0 0 0 -2.6310 3.5805 -0.3010 C 0 0 0 0 0 0 -3.2407 3.3149 1.0874 C 0 0 0 0 0 0 -1.8088 5.7962 -0.3068 N 0 0 0 0 0 0 -0.6872 5.8799 -0.9474 C 0 0 0 0 0 0 -0.3475 5.2278 -2.2282 C 0 0 0 0 0 0 -1.2405 5.2087 -3.3233 C 0 0 0 0 0 0 -0.8705 4.5906 -4.5326 C 0 0 0 0 0 0 0.3976 3.9916 -4.6578 C 0 0 0 0 0 0 1.3109 4.0109 -3.5785 C 0 0 0 0 0 0 0.9268 4.6394 -2.3707 C 0 0 0 0 0 0 2.6417 3.3830 -3.7061 N 0 3 0 0 0 0 2.9373 2.8673 -4.7782 O 0 0 0 0 0 0 3.3798 3.3981 -2.7264 O 0 5 0 0 0 0 -7.1007 -2.4115 3.6131 H 0 0 0 0 0 0 -6.8343 -2.5758 1.8737 H 0 0 0 0 0 0 -5.4852 -2.7668 2.9918 H 0 0 0 0 0 0 -4.3943 -0.7946 4.0162 H 0 0 0 0 0 0 -3.9444 1.6215 3.8931 H 0 0 0 0 0 0 -7.8054 -0.3219 1.4371 H 0 0 0 0 0 0 -7.1707 2.8505 0.2294 H 0 0 0 0 0 0 -8.4769 1.7498 0.6302 H 0 0 0 0 0 0 -8.1562 3.1122 1.6842 H 0 0 0 0 0 0 -4.6498 3.8402 3.3206 H 0 0 0 0 0 0 -6.2115 4.1064 2.5982 H 0 0 0 0 0 0 -4.1423 5.8756 1.6104 H 0 0 0 0 0 0 -5.7319 5.6595 0.9056 H 0 0 0 0 0 0 -4.0483 6.6774 -0.7002 H 0 0 0 0 0 0 -4.7882 5.2183 -1.3074 H 0 0 0 0 0 0 -3.1064 2.9434 -1.0483 H 0 0 0 0 0 0 -1.5728 3.3119 -0.3077 H 0 0 0 0 0 0 -2.6130 3.7786 1.8507 H 0 0 0 0 0 0 -3.2241 2.2411 1.2772 H 0 0 0 0 0 0 0.0990 6.4857 -0.4946 H 0 0 0 0 0 0 -2.2087 5.6823 -3.2459 H 0 0 0 0 0 0 -1.5546 4.5822 -5.3697 H 0 0 0 0 0 0 0.6739 3.5209 -5.5915 H 0 0 0 0 0 0 1.6223 4.6629 -1.5430 H 0 0 0 0 0 0 -4.6258 3.8582 1.1954 N 0 3 0 0 0 0 -5.1671 3.3709 0.4961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 50 51 1 0 0 0 M CHG 3 23 1 25 -1 50 1 M END > ZINC03969230 > 53.4558 > 8.64952e-05 > 1 > ZINC03969230-2875 $$$$ ZINC03969231 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.9517 13.6166 -2.5757 C 0 0 0 0 0 0 2.6818 12.7895 -2.5563 C 0 0 0 0 0 0 2.6505 11.5286 -3.1795 C 0 0 0 0 0 0 1.4684 10.7673 -3.1672 C 0 0 0 0 0 0 0.3066 11.2560 -2.5293 C 0 0 0 0 0 0 0.3312 12.5345 -1.9134 C 0 0 0 0 0 0 1.5235 13.2891 -1.9307 C 0 0 0 0 0 0 -0.8964 13.1367 -1.2468 C 0 0 0 0 0 0 -0.9385 10.3861 -2.5081 C 0 0 0 0 0 0 -2.4959 9.2708 -0.9488 C 0 0 0 0 0 0 -2.6796 8.7217 0.4775 C 0 0 0 0 0 0 -1.6148 7.7810 0.8383 N 0 0 0 0 0 0 -0.2283 8.1200 0.5176 C 0 0 0 0 0 0 -0.0884 8.6819 -0.9082 C 0 0 0 0 0 0 -1.9093 6.5015 0.5090 N 0 0 0 0 0 0 -2.4536 5.7681 1.4187 C 0 0 0 0 0 0 -2.8211 4.3623 1.1869 C 0 0 0 0 0 0 -2.5698 3.7207 -0.0473 C 0 0 0 0 0 0 -2.9342 2.3739 -0.2353 C 0 0 0 0 0 0 -3.5526 1.6589 0.8081 C 0 0 0 0 0 0 -3.8127 2.2820 2.0503 C 0 0 0 0 0 0 -3.4406 3.6356 2.2262 C 0 0 0 0 0 0 -4.4623 1.5351 3.1466 N 0 3 0 0 0 0 -4.7613 0.3625 2.9502 O 0 0 0 0 0 0 -4.6730 2.1280 4.1998 O 0 5 0 0 0 0 3.9514 14.2878 -3.4352 H 0 0 0 0 0 0 4.0399 14.2196 -1.6713 H 0 0 0 0 0 0 4.8349 12.9802 -2.6402 H 0 0 0 0 0 0 3.5330 11.1460 -3.6744 H 0 0 0 0 0 0 1.4705 9.8040 -3.6579 H 0 0 0 0 0 0 1.5559 14.2677 -1.4706 H 0 0 0 0 0 0 -1.2329 12.5338 -0.4047 H 0 0 0 0 0 0 -0.6813 14.1352 -0.8620 H 0 0 0 0 0 0 -1.7136 13.2428 -1.9611 H 0 0 0 0 0 0 -0.8928 9.6306 -3.2950 H 0 0 0 0 0 0 -1.8004 11.0112 -2.7456 H 0 0 0 0 0 0 -2.7343 8.4863 -1.6701 H 0 0 0 0 0 0 -3.2079 10.0803 -1.1172 H 0 0 0 0 0 0 -3.6572 8.2452 0.5791 H 0 0 0 0 0 0 -2.6652 9.5382 1.2011 H 0 0 0 0 0 0 0.1156 8.8551 1.2470 H 0 0 0 0 0 0 0.4114 7.2440 0.6484 H 0 0 0 0 0 0 -0.2103 7.8712 -1.6289 H 0 0 0 0 0 0 0.9246 9.0652 -1.0351 H 0 0 0 0 0 0 -2.6564 6.1878 2.4066 H 0 0 0 0 0 0 -2.0937 4.2540 -0.8576 H 0 0 0 0 0 0 -2.7389 1.8858 -1.1799 H 0 0 0 0 0 0 -3.8284 0.6246 0.6538 H 0 0 0 0 0 0 -3.6363 4.1158 3.1748 H 0 0 0 0 0 0 -1.1025 9.7405 -1.1828 N 0 3 0 0 0 0 -0.9239 10.4719 -0.5099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 50 51 1 0 0 0 M CHG 3 23 1 25 -1 50 1 M END > ZINC03969231 > 48.2027 > 0.000143781 > 1 > ZINC03969231-2876 $$$$ ZINC03969232 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -10.9788 8.1596 2.8787 C 0 0 0 0 0 0 -9.5518 8.4704 2.4738 C 0 0 0 0 0 0 -8.4769 7.9167 3.1933 C 0 0 0 0 0 0 -7.1541 8.2142 2.8209 C 0 0 0 0 0 0 -6.8912 9.0647 1.7241 C 0 0 0 0 0 0 -7.9739 9.6371 1.0067 C 0 0 0 0 0 0 -9.2973 9.3303 1.3883 C 0 0 0 0 0 0 -7.7596 10.5945 -0.1559 C 0 0 0 0 0 0 -5.4477 9.3307 1.3329 C 0 0 0 0 0 0 -3.8700 9.0679 -0.5483 C 0 0 0 0 0 0 -3.5638 8.2956 -1.8448 C 0 0 0 0 0 0 -3.5757 6.8485 -1.6320 N 0 0 0 0 0 0 -4.6726 6.2597 -0.8546 C 0 0 0 0 0 0 -4.9652 7.0660 0.4243 C 0 0 0 0 0 0 -2.3567 6.3862 -1.2646 N 0 0 0 0 0 0 -1.9230 5.3031 -1.8198 C 0 0 0 0 0 0 -0.6100 4.6787 -1.4897 C 0 0 0 0 0 0 -0.3751 3.2880 -1.7364 C 0 0 0 0 0 0 -1.3684 2.4165 -2.2638 C 0 0 0 0 0 0 -1.0979 1.0543 -2.4948 C 0 0 0 0 0 0 0.1695 0.5261 -2.2014 C 0 0 0 0 0 0 1.1651 1.3629 -1.6711 C 0 0 0 0 0 0 0.8995 2.7280 -1.4366 C 0 0 0 0 0 0 1.9237 3.5252 -0.8960 C 0 0 0 0 0 0 1.6959 4.8843 -0.6435 C 0 0 0 0 0 0 0.4483 5.4596 -0.9341 C 0 0 0 0 0 0 0.3075 6.7932 -0.6718 O 0 0 0 0 0 0 -11.3460 8.9142 3.5750 H 0 0 0 0 0 0 -11.6381 8.1467 2.0101 H 0 0 0 0 0 0 -11.0470 7.1855 3.3643 H 0 0 0 0 0 0 -8.6663 7.2675 4.0375 H 0 0 0 0 0 0 -6.3470 7.7796 3.3942 H 0 0 0 0 0 0 -10.1327 9.7640 0.8550 H 0 0 0 0 0 0 -7.2279 10.1168 -0.9775 H 0 0 0 0 0 0 -8.7136 10.9473 -0.5519 H 0 0 0 0 0 0 -7.2052 11.4771 0.1649 H 0 0 0 0 0 0 -4.7771 9.1111 2.1662 H 0 0 0 0 0 0 -5.3347 10.3972 1.1334 H 0 0 0 0 0 0 -3.0113 9.0015 0.1231 H 0 0 0 0 0 0 -4.0048 10.1251 -0.7824 H 0 0 0 0 0 0 -2.6017 8.6058 -2.2594 H 0 0 0 0 0 0 -4.3085 8.5288 -2.6075 H 0 0 0 0 0 0 -5.5585 6.2321 -1.4911 H 0 0 0 0 0 0 -4.4499 5.2202 -0.6043 H 0 0 0 0 0 0 -4.1652 6.8972 1.1477 H 0 0 0 0 0 0 -5.8817 6.6849 0.8761 H 0 0 0 0 0 0 -2.5432 4.8233 -2.5770 H 0 0 0 0 0 0 -2.3643 2.7514 -2.5024 H 0 0 0 0 0 0 -1.8659 0.4098 -2.8986 H 0 0 0 0 0 0 0.3782 -0.5195 -2.3795 H 0 0 0 0 0 0 2.1369 0.9476 -1.4439 H 0 0 0 0 0 0 2.8907 3.0989 -0.6698 H 0 0 0 0 0 0 2.4877 5.4917 -0.2284 H 0 0 0 0 0 0 -0.5813 7.0499 -0.8836 H 0 0 0 0 0 0 -5.0725 8.5273 0.1437 N 0 3 0 0 0 0 -5.8474 8.6284 -0.4960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 55 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03969232 > 59.8759 > 6.76486e-05 > 1 > ZINC03969232-2877 $$$$ ZINC03969234 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.5006 4.3949 2.2331 C 0 0 0 0 0 0 -6.2283 5.2001 2.0602 C 0 0 0 0 0 0 -5.1124 4.9414 2.8771 C 0 0 0 0 0 0 -3.9364 5.6960 2.7205 C 0 0 0 0 0 0 -3.8614 6.7139 1.7440 C 0 0 0 0 0 0 -4.9909 6.9869 0.9291 C 0 0 0 0 0 0 -6.1656 6.2226 1.0942 C 0 0 0 0 0 0 -4.9898 8.0967 -0.1113 C 0 0 0 0 0 0 -2.5600 7.4807 1.5836 C 0 0 0 0 0 0 -0.8025 7.9759 -0.0794 C 0 0 0 0 0 0 -0.1008 7.4951 -1.3633 C 0 0 0 0 0 0 0.3842 6.1235 -1.2285 N 0 0 0 0 0 0 -0.5335 5.1185 -0.6758 C 0 0 0 0 0 0 -1.2302 5.6260 0.5986 C 0 0 0 0 0 0 1.6205 6.0969 -0.6606 N 0 0 0 0 0 0 2.5028 5.2121 -0.9938 C 0 0 0 0 0 0 2.3600 4.2093 -2.0702 C 0 0 0 0 0 0 2.1390 4.6563 -3.3939 C 0 0 0 0 0 0 2.0593 3.7400 -4.4592 C 0 0 0 0 0 0 2.2085 2.3639 -4.2127 C 0 0 0 0 0 0 2.4264 1.9077 -2.8991 C 0 0 0 0 0 0 2.4941 2.8154 -1.8179 C 0 0 0 0 0 0 2.6802 2.2776 -0.4577 N 0 3 0 0 0 0 3.5569 1.4381 -0.2961 O 0 0 0 0 0 0 1.9222 2.6648 0.4278 O 0 5 0 0 0 0 -8.1716 4.8955 2.9318 H 0 0 0 0 0 0 -8.0222 4.2781 1.2825 H 0 0 0 0 0 0 -7.2859 3.3984 2.6208 H 0 0 0 0 0 0 -5.1594 4.1669 3.6307 H 0 0 0 0 0 0 -3.0953 5.4796 3.3645 H 0 0 0 0 0 0 -7.0365 6.4233 0.4848 H 0 0 0 0 0 0 -4.2359 7.9277 -0.8787 H 0 0 0 0 0 0 -5.9552 8.1592 -0.6166 H 0 0 0 0 0 0 -4.8141 9.0662 0.3562 H 0 0 0 0 0 0 -1.9505 7.3969 2.4857 H 0 0 0 0 0 0 -2.7939 8.5412 1.4806 H 0 0 0 0 0 0 -0.0551 8.1364 0.7005 H 0 0 0 0 0 0 -1.2742 8.9418 -0.2664 H 0 0 0 0 0 0 0.7274 8.1595 -1.6208 H 0 0 0 0 0 0 -0.7902 7.5282 -2.2082 H 0 0 0 0 0 0 -1.2745 4.8824 -1.4410 H 0 0 0 0 0 0 -0.0091 4.1846 -0.4701 H 0 0 0 0 0 0 -0.5078 5.6525 1.4168 H 0 0 0 0 0 0 -2.0016 4.9103 0.8848 H 0 0 0 0 0 0 3.4351 5.1901 -0.4277 H 0 0 0 0 0 0 2.0474 5.7138 -3.5989 H 0 0 0 0 0 0 1.8992 4.0931 -5.4687 H 0 0 0 0 0 0 2.1590 1.6578 -5.0306 H 0 0 0 0 0 0 2.5377 0.8484 -2.7125 H 0 0 0 0 0 0 -1.8068 6.9881 0.4049 N 0 3 0 0 0 0 -2.4961 6.8918 -0.3264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 50 51 1 0 0 0 M CHG 3 23 1 25 -1 50 1 M END > ZINC03969234 > 55.94 > 0.000117247 > 1 > ZINC03969234-2878 $$$$ ZINC03969235 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.6828 -6.9322 1.7847 C 0 0 0 0 0 0 -6.7114 -5.4247 1.9380 C 0 0 0 0 0 0 -5.8813 -4.7948 2.8834 C 0 0 0 0 0 0 -5.9163 -3.3967 3.0290 C 0 0 0 0 0 0 -6.7780 -2.6132 2.2296 C 0 0 0 0 0 0 -7.6275 -3.2477 1.2862 C 0 0 0 0 0 0 -7.5829 -4.6512 1.1476 C 0 0 0 0 0 0 -8.6082 -2.4664 0.4247 C 0 0 0 0 0 0 -6.7584 -1.1032 2.3940 C 0 0 0 0 0 0 -6.3230 0.9771 1.1364 C 0 0 0 0 0 0 -5.6249 1.5883 -0.0910 C 0 0 0 0 0 0 -4.1966 1.2437 -0.1305 N 0 0 0 0 0 0 -3.7945 -0.1358 0.1410 C 0 0 0 0 0 0 -4.5279 -0.7177 1.3624 C 0 0 0 0 0 0 -3.3956 2.1346 0.5073 N 0 0 0 0 0 0 -3.1172 3.2384 -0.0990 C 0 0 0 0 0 0 -2.2716 4.2903 0.5029 C 0 0 0 0 0 0 -1.3874 3.9477 1.5557 C 0 0 0 0 0 0 -0.5303 4.9089 2.1236 C 0 0 0 0 0 0 -0.5422 6.2295 1.6443 C 0 0 0 0 0 0 -1.4211 6.5870 0.6056 C 0 0 0 0 0 0 -2.2980 5.6366 0.0346 C 0 0 0 0 0 0 -3.2209 6.0901 -1.0232 N 0 3 0 0 0 0 -2.7536 6.7726 -1.9267 O 0 0 0 0 0 0 -4.4072 5.7862 -0.9323 O 0 5 0 0 0 0 -7.4395 -7.3904 2.4223 H 0 0 0 0 0 0 -6.8825 -7.2245 0.7532 H 0 0 0 0 0 0 -5.7099 -7.3379 2.0644 H 0 0 0 0 0 0 -5.2203 -5.3851 3.5036 H 0 0 0 0 0 0 -5.2717 -2.9389 3.7664 H 0 0 0 0 0 0 -8.2286 -5.1494 0.4368 H 0 0 0 0 0 0 -8.0956 -1.7664 -0.2336 H 0 0 0 0 0 0 -9.1906 -3.1369 -0.2096 H 0 0 0 0 0 0 -9.3202 -1.9201 1.0443 H 0 0 0 0 0 0 -6.3300 -0.8272 3.3596 H 0 0 0 0 0 0 -7.7885 -0.7446 2.4122 H 0 0 0 0 0 0 -6.0087 1.5139 2.0338 H 0 0 0 0 0 0 -7.4010 1.1201 1.0450 H 0 0 0 0 0 0 -5.7649 2.6713 -0.1040 H 0 0 0 0 0 0 -6.0838 1.2169 -1.0086 H 0 0 0 0 0 0 -4.0123 -0.7307 -0.7474 H 0 0 0 0 0 0 -2.7124 -0.1903 0.2818 H 0 0 0 0 0 0 -4.1290 -0.2650 2.2721 H 0 0 0 0 0 0 -4.3137 -1.7852 1.4228 H 0 0 0 0 0 0 -3.5192 3.4141 -1.0988 H 0 0 0 0 0 0 -1.3448 2.9339 1.9276 H 0 0 0 0 0 0 0.1451 4.6307 2.9208 H 0 0 0 0 0 0 0.1203 6.9690 2.0732 H 0 0 0 0 0 0 -1.4330 7.6061 0.2443 H 0 0 0 0 0 0 -5.9966 -0.4672 1.2918 N 0 3 0 0 0 0 -6.3132 -0.9295 0.4517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 50 51 1 0 0 0 M CHG 3 23 1 25 -1 50 1 M END > ZINC03969235 > 51.8145 > 7.81713e-05 > 1 > ZINC03969235-2879 $$$$ ZINC03969248 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.8513 -3.1552 2.7440 C 0 0 0 0 0 0 0.7037 -2.1694 2.6546 C 0 0 0 0 0 0 0.7127 -1.0017 3.4395 C 0 0 0 0 0 0 -0.3574 -0.0931 3.3605 C 0 0 0 0 0 0 -1.4458 -0.3396 2.4944 C 0 0 0 0 0 0 -1.4646 -1.5244 1.7132 C 0 0 0 0 0 0 -0.3846 -2.4284 1.7995 C 0 0 0 0 0 0 -2.6253 -1.8695 0.7925 C 0 0 0 0 0 0 -2.5639 0.6855 2.4128 C 0 0 0 0 0 0 -3.7076 2.1834 0.8170 C 0 0 0 0 0 0 -3.5905 2.9190 -0.5290 C 0 0 0 0 0 0 -2.3900 3.7499 -0.5874 N 0 0 0 0 0 0 -1.1146 3.1897 -0.1219 C 0 0 0 0 0 0 -1.2733 2.4403 1.2123 C 0 0 0 0 0 0 -2.6316 5.0113 -0.1389 N 0 0 0 0 0 0 -2.0668 6.0399 -0.6855 C 0 0 0 0 0 0 -1.1851 6.0171 -1.8744 C 0 0 0 0 0 0 -1.6752 5.4441 -3.0707 C 0 0 0 0 0 0 -0.8820 5.4037 -4.2308 C 0 0 0 0 0 0 0.4156 5.9417 -4.2095 C 0 0 0 0 0 0 0.9212 6.5247 -3.0309 C 0 0 0 0 0 0 0.1261 6.5728 -1.8526 C 0 0 0 0 0 0 0.6785 7.1691 -0.6894 C 0 0 0 0 0 0 1.9812 7.7035 -0.7015 C 0 0 0 0 0 0 2.7550 7.6501 -1.8739 C 0 0 0 0 0 0 2.2254 7.0615 -3.0359 C 0 0 0 0 0 0 1.6329 -3.9215 3.4885 H 0 0 0 0 0 0 2.0194 -3.6479 1.7857 H 0 0 0 0 0 0 2.7777 -2.6559 3.0298 H 0 0 0 0 0 0 1.5391 -0.8045 4.1090 H 0 0 0 0 0 0 -0.3274 0.7938 3.9780 H 0 0 0 0 0 0 -0.3876 -3.3384 1.2144 H 0 0 0 0 0 0 -2.7464 -1.1285 0.0037 H 0 0 0 0 0 0 -2.4648 -2.8335 0.3066 H 0 0 0 0 0 0 -3.5564 -1.9502 1.3546 H 0 0 0 0 0 0 -2.5628 1.3266 3.2967 H 0 0 0 0 0 0 -3.5184 0.1576 2.4296 H 0 0 0 0 0 0 -3.9688 2.9003 1.5982 H 0 0 0 0 0 0 -4.5258 1.4636 0.7635 H 0 0 0 0 0 0 -4.4775 3.5306 -0.7110 H 0 0 0 0 0 0 -3.5436 2.2024 -1.3503 H 0 0 0 0 0 0 -0.7454 2.5118 -0.8931 H 0 0 0 0 0 0 -0.3594 3.9726 -0.0271 H 0 0 0 0 0 0 -1.4158 3.1643 2.0168 H 0 0 0 0 0 0 -0.3453 1.9097 1.4277 H 0 0 0 0 0 0 -2.2437 7.0153 -0.2306 H 0 0 0 0 0 0 -2.6757 5.0371 -3.1033 H 0 0 0 0 0 0 -1.2702 4.9677 -5.1402 H 0 0 0 0 0 0 1.0190 5.9115 -5.1060 H 0 0 0 0 0 0 0.1194 7.2343 0.2316 H 0 0 0 0 0 0 2.3878 8.1606 0.1895 H 0 0 0 0 0 0 3.7534 8.0642 -1.8843 H 0 0 0 0 0 0 2.8270 7.0284 -3.9332 H 0 0 0 0 0 0 -2.4341 1.5042 1.1831 N 0 3 0 0 0 0 -2.2343 0.8440 0.4457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03969248 > 58.0847 > 8.48209e-05 > 1 > ZINC03969248-2880 $$$$ ZINC03969250 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.4477 3.1971 1.4583 C 0 0 0 0 0 0 1.3545 1.7679 0.9626 C 0 0 0 0 0 0 0.1329 1.0704 1.0440 C 0 0 0 0 0 0 0.0468 -0.2602 0.5930 C 0 0 0 0 0 0 1.1837 -0.9002 0.0535 C 0 0 0 0 0 0 2.4099 -0.2039 -0.0168 C 0 0 0 0 0 0 2.4931 1.1266 0.4356 C 0 0 0 0 0 0 1.0903 -2.3249 -0.4562 C 0 0 0 0 0 0 -0.2661 -1.8095 -2.4747 C 0 0 0 0 0 0 -0.2823 -1.7984 -4.0148 C 0 0 0 0 0 0 0.1340 -3.0859 -4.5673 N 0 0 0 0 0 0 1.3497 -3.7027 -4.0282 C 0 0 0 0 0 0 1.3438 -3.7006 -2.4881 C 0 0 0 0 0 0 -0.9048 -3.9518 -4.6075 N 0 0 0 0 0 0 -1.0601 -4.6818 -5.6567 C 0 0 0 0 0 0 -2.1237 -5.6976 -5.7781 C 0 0 0 0 0 0 -2.6116 -5.9511 -7.0798 C 0 0 0 0 0 0 -3.6372 -6.8951 -7.3160 C 0 0 0 0 0 0 -4.1741 -7.6014 -6.2177 C 0 0 0 0 0 0 -3.6892 -7.3716 -4.9168 C 0 0 0 0 0 0 -2.6665 -6.4311 -4.6844 C 0 0 0 0 0 0 -2.1029 -6.2625 -3.0532 Cl 0 0 0 0 0 0 -4.1367 -7.1356 -8.6856 N 0 3 0 0 0 0 -5.0321 -7.9586 -8.8371 O 0 0 0 0 0 0 -3.6279 -6.4985 -9.6018 O 0 5 0 0 0 0 1.7148 3.2130 2.5155 H 0 0 0 0 0 0 2.2046 3.7556 0.9065 H 0 0 0 0 0 0 0.4962 3.7164 1.3390 H 0 0 0 0 0 0 -0.7401 1.5545 1.4607 H 0 0 0 0 0 0 -0.8995 -0.7772 0.6723 H 0 0 0 0 0 0 3.3012 -0.6766 -0.4048 H 0 0 0 0 0 0 3.4360 1.6545 0.3863 H 0 0 0 0 0 0 1.9764 -2.8601 -0.1093 H 0 0 0 0 0 0 0.2307 -2.8355 -0.0171 H 0 0 0 0 0 0 -1.0957 -2.4192 -2.1111 H 0 0 0 0 0 0 -0.4417 -0.7950 -2.1151 H 0 0 0 0 0 0 0.3942 -1.0315 -4.3951 H 0 0 0 0 0 0 -1.2759 -1.5374 -4.3865 H 0 0 0 0 0 0 2.2079 -3.1442 -4.4052 H 0 0 0 0 0 0 1.4604 -4.7207 -4.4079 H 0 0 0 0 0 0 2.3152 -4.0375 -2.1227 H 0 0 0 0 0 0 0.6060 -4.4228 -2.1312 H 0 0 0 0 0 0 -0.3970 -4.5428 -6.5131 H 0 0 0 0 0 0 -2.2031 -5.4049 -7.9190 H 0 0 0 0 0 0 -4.9588 -8.3294 -6.3725 H 0 0 0 0 0 0 -4.1015 -7.9299 -4.0881 H 0 0 0 0 0 0 1.0150 -2.3556 -1.9377 N 0 3 0 0 0 0 1.7379 -1.7284 -2.2596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 47 48 1 0 0 0 M CHG 3 23 1 25 -1 47 1 M END > ZINC03969250 > 51.7341 > 9.88448e-05 > 1 > ZINC03969250-2881 $$$$ ZINC03969307 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.9058 -7.9042 0.9057 C 0 0 0 0 0 0 -0.1056 -7.3294 -0.0964 C 0 0 0 0 0 0 -1.4960 -7.9503 0.1038 C 0 0 0 0 0 0 -0.1698 -5.8599 -0.0091 C 0 0 0 0 0 0 -0.2010 -4.6407 0.0498 C 0 0 0 0 0 0 -0.2137 -3.1906 0.1201 C 0 0 0 0 0 0 -1.1741 -2.5282 0.9100 C 0 0 0 0 0 0 -1.1821 -1.1208 0.9803 C 0 0 0 0 0 0 -0.2200 -0.3636 0.2759 C 0 0 0 0 0 0 0.7232 -1.0334 -0.5386 C 0 0 0 0 0 0 0.7316 -2.4409 -0.6079 C 0 0 0 0 0 0 -0.2589 1.1377 0.3435 C 0 0 0 0 0 0 -1.3326 1.7228 0.2351 O 0 0 0 0 0 0 0.9001 1.8111 0.5532 N 0 0 0 0 0 0 0.9561 3.2708 0.4156 C 0 0 0 0 0 0 0.9759 3.9331 1.8033 C 0 0 0 0 0 0 2.1180 1.9151 2.6949 C 0 0 0 0 0 0 2.0514 1.2753 1.2918 C 0 0 0 0 0 0 2.1446 4.0146 3.9970 C 0 0 0 0 0 0 2.5497 5.4733 3.9150 C 0 0 0 0 0 0 3.9055 5.8202 3.7242 C 0 0 0 0 0 0 4.2803 7.1740 3.6274 C 0 0 0 0 0 0 3.3052 8.1845 3.7239 C 0 0 0 0 0 0 1.9544 7.8431 3.9235 C 0 0 0 0 0 0 1.5758 6.4906 4.0215 C 0 0 0 0 0 0 0.3301 -7.7123 -1.3792 O 0 0 0 0 0 0 0.6264 -7.6722 1.9341 H 0 0 0 0 0 0 0.9688 -8.9899 0.8220 H 0 0 0 0 0 0 1.9082 -7.5082 0.7368 H 0 0 0 0 0 0 -2.2137 -7.5868 -0.6330 H 0 0 0 0 0 0 -1.4587 -9.0367 0.0112 H 0 0 0 0 0 0 -1.8957 -7.7233 1.0930 H 0 0 0 0 0 0 -1.9140 -3.0977 1.4557 H 0 0 0 0 0 0 -1.9376 -0.6230 1.5727 H 0 0 0 0 0 0 1.4404 -0.4747 -1.1227 H 0 0 0 0 0 0 1.4583 -2.9455 -1.2300 H 0 0 0 0 0 0 1.8524 3.5370 -0.1471 H 0 0 0 0 0 0 0.1245 3.6643 -0.1747 H 0 0 0 0 0 0 0.0195 3.7633 2.3025 H 0 0 0 0 0 0 1.0740 5.0124 1.6766 H 0 0 0 0 0 0 1.2767 1.5583 3.2934 H 0 0 0 0 0 0 3.0241 1.5801 3.2034 H 0 0 0 0 0 0 2.0261 0.1913 1.4074 H 0 0 0 0 0 0 2.9609 1.4879 0.7273 H 0 0 0 0 0 0 1.1862 3.9108 4.5100 H 0 0 0 0 0 0 2.8821 3.4986 4.6150 H 0 0 0 0 0 0 4.6749 5.0633 3.6611 H 0 0 0 0 0 0 5.3183 7.4446 3.4874 H 0 0 0 0 0 0 3.5952 9.2244 3.6554 H 0 0 0 0 0 0 1.2112 8.6246 4.0083 H 0 0 0 0 0 0 0.5335 6.2521 4.1833 H 0 0 0 0 0 0 0.1002 -7.0303 -1.9922 H 0 0 0 0 0 0 2.0855 3.4030 2.6450 N 0 3 0 0 0 0 2.9391 3.6958 2.1896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 3 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 53 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969307 > 51.227 > 0.000158283 > 1 > ZINC03969307-2882 $$$$ ZINC03969315 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.2005 -1.2965 -2.6572 C 0 0 0 0 0 0 -3.6122 -0.2867 -1.7430 C 0 0 0 0 0 0 -2.5156 0.4969 -1.5012 C 0 0 0 0 0 0 -1.4542 0.0415 -2.2278 O 0 0 0 0 0 0 -1.8826 -1.0510 -2.9172 C 0 0 0 0 0 0 -2.3229 1.6843 -0.6678 C 0 0 0 0 0 0 -1.1019 2.0805 -0.0505 C 0 0 0 0 0 0 -1.0418 3.2652 0.6147 N 0 0 0 0 0 0 -2.1400 4.0283 0.7150 N 0 0 0 0 0 0 -3.2650 3.5752 0.1490 C 0 0 0 0 0 0 -3.4311 2.4529 -0.5352 N 0 0 0 0 0 0 -4.7194 4.5950 0.3180 S 0 0 0 0 0 0 -4.1020 5.9794 1.3140 C 0 0 0 0 0 0 -5.2171 7.0005 1.5863 C 0 0 0 0 0 0 -4.3953 7.9760 3.7243 C 0 0 0 0 0 0 -3.7926 9.2332 4.3764 C 0 0 0 0 0 0 -4.7291 10.4393 4.2282 C 0 0 0 0 0 0 -5.0897 10.6499 2.7519 C 0 0 0 0 0 0 -5.6679 9.3649 2.1333 C 0 0 0 0 0 0 0.1382 1.3037 -0.0226 C 0 0 0 0 0 0 1.4577 1.6706 -0.0126 C 0 0 0 0 0 0 2.2153 0.4672 0.0325 C 0 0 0 0 0 0 1.3041 -0.5495 0.0565 C 0 0 0 0 0 0 0.0364 -0.0561 0.0310 O 0 0 0 0 0 0 -3.7929 -2.0982 -3.0749 H 0 0 0 0 0 0 -4.5908 -0.1420 -1.3091 H 0 0 0 0 0 0 -1.1374 -1.5278 -3.5387 H 0 0 0 0 0 0 -3.7017 5.5706 2.2423 H 0 0 0 0 0 0 -3.2759 6.4480 0.7765 H 0 0 0 0 0 0 -5.6417 7.2905 0.6231 H 0 0 0 0 0 0 -6.0301 6.5377 2.1494 H 0 0 0 0 0 0 -5.2920 7.6703 4.2676 H 0 0 0 0 0 0 -3.6796 7.1594 3.8225 H 0 0 0 0 0 0 -2.8231 9.4609 3.9294 H 0 0 0 0 0 0 -3.5982 9.0465 5.4345 H 0 0 0 0 0 0 -4.2570 11.3364 4.6335 H 0 0 0 0 0 0 -5.6362 10.2814 4.8148 H 0 0 0 0 0 0 -4.2057 10.9705 2.1975 H 0 0 0 0 0 0 -5.8118 11.4639 2.6620 H 0 0 0 0 0 0 -5.8701 9.5422 1.0752 H 0 0 0 0 0 0 -6.6267 9.1261 2.5985 H 0 0 0 0 0 0 1.8293 2.6847 -0.0367 H 0 0 0 0 0 0 3.2904 0.3577 0.0480 H 0 0 0 0 0 0 1.3807 -1.6273 0.0927 H 0 0 0 0 0 0 -4.7316 8.2173 2.2918 N 0 3 0 0 0 0 -3.8747 8.4944 1.8321 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03969315 > 54.8671 > 7.67346e-05 > 1 > ZINC03969315-2883 $$$$ ZINC03969353 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.8005 5.2650 7.0605 C 0 0 0 0 0 0 -3.7397 4.7452 6.1315 O 0 0 0 0 0 0 -3.2794 4.0136 5.0574 C 0 0 0 0 0 0 -1.9085 3.7518 4.8158 C 0 0 0 0 0 0 -1.5061 2.9956 3.6974 C 0 0 0 0 0 0 -2.4769 2.4933 2.8010 C 0 0 0 0 0 0 -3.8417 2.7537 3.0387 C 0 0 0 0 0 0 -4.2516 3.5119 4.1629 C 0 0 0 0 0 0 -5.5690 3.7997 4.4503 O 0 0 0 0 0 0 -6.5853 3.3136 3.5868 C 0 0 0 0 0 0 -2.0784 1.6551 1.5932 C 0 0 0 0 0 0 0.2177 1.6142 2.4558 C 0 0 0 0 0 0 -0.0275 2.7612 3.4458 C 0 0 0 0 0 0 -0.2100 0.9263 0.1172 C 0 0 0 0 0 0 -0.8333 1.3995 -1.1820 C 0 0 0 0 0 0 -0.2073 2.2069 -2.0549 C 0 0 0 0 0 0 -0.7750 2.7131 -3.3185 C 0 0 0 0 0 0 -1.6376 1.8804 -4.0700 C 0 0 0 0 0 0 -2.1905 2.3233 -5.2855 C 0 0 0 0 0 0 -1.8954 3.6112 -5.7626 C 0 0 0 0 0 0 -1.0590 4.4588 -5.0137 C 0 0 0 0 0 0 -0.5045 4.0348 -3.7841 C 0 0 0 0 0 0 0.3204 4.9937 -3.0162 N 0 3 0 0 0 0 1.0393 5.7600 -3.6455 O 0 0 0 0 0 0 0.2370 4.9905 -1.7888 O 0 5 0 0 0 0 -2.2324 4.4683 7.5426 H 0 0 0 0 0 0 -2.1133 5.9654 6.5842 H 0 0 0 0 0 0 -3.3327 5.8076 7.8419 H 0 0 0 0 0 0 -1.1496 4.1325 5.4828 H 0 0 0 0 0 0 -4.5732 2.3594 2.3499 H 0 0 0 0 0 0 -7.5572 3.6318 3.9644 H 0 0 0 0 0 0 -6.4778 3.7143 2.5782 H 0 0 0 0 0 0 -6.5889 2.2237 3.5482 H 0 0 0 0 0 0 -2.6918 1.9601 0.7438 H 0 0 0 0 0 0 -2.3213 0.6124 1.8067 H 0 0 0 0 0 0 -0.0033 0.6544 2.9274 H 0 0 0 0 0 0 1.2758 1.5978 2.1889 H 0 0 0 0 0 0 0.4053 3.6895 3.0686 H 0 0 0 0 0 0 0.4748 2.5487 4.3916 H 0 0 0 0 0 0 -0.4627 -0.1211 0.2935 H 0 0 0 0 0 0 0.8756 0.9722 0.0087 H 0 0 0 0 0 0 -1.8436 1.0710 -1.3880 H 0 0 0 0 0 0 0.8071 2.5180 -1.8423 H 0 0 0 0 0 0 -1.8638 0.8769 -3.7404 H 0 0 0 0 0 0 -2.8347 1.6716 -5.8599 H 0 0 0 0 0 0 -2.3140 3.9522 -6.6998 H 0 0 0 0 0 0 -0.8494 5.4544 -5.3802 H 0 0 0 0 0 0 -0.6359 1.7848 1.2536 N 0 3 1 0 0 0 -0.5060 2.7438 0.9570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 48 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 48 49 1 0 0 0 M CHG 3 23 1 25 -1 48 1 M END > ZINC03969353 > 48_S_11_14_12_49 > 63.9271 > 6.61806e-05 > 1 > 48_S_11_14_12_49 > 48_S_11_14_12_49 > ZINC03969353-2884 $$$$ ZINC03969398 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.7578 1.9925 0.9665 C 0 0 0 0 0 0 3.4907 2.5155 0.5969 O 0 0 0 0 0 0 2.4571 1.6424 0.3351 C 0 0 0 0 0 0 2.6234 0.2407 0.2385 C 0 0 0 0 0 0 1.5232 -0.5944 -0.0409 C 0 0 0 0 0 0 0.2379 -0.0413 -0.2287 C 0 0 0 0 0 0 0.0730 1.3614 -0.1315 C 0 0 0 0 0 0 1.1757 2.2061 0.1480 C 0 0 0 0 0 0 1.0830 3.5786 0.2460 O 0 0 0 0 0 0 -0.1955 4.1908 0.1620 C 0 0 0 0 0 0 -0.7823 -0.9205 -0.5336 O 0 0 0 0 0 0 -2.1134 -0.4150 -0.5721 C 0 0 0 0 0 0 1.7194 -2.0971 -0.1515 C 0 0 0 0 0 0 1.1154 -4.0830 -1.5184 C 0 0 0 0 0 0 0.3216 -4.5236 -2.7686 C 0 0 0 0 0 0 0.8444 -3.8243 -3.9822 C 0 0 0 0 0 0 0.6710 -4.1127 -5.3789 C 0 0 0 0 0 0 -0.0046 -5.1115 -6.1164 C 0 0 0 0 0 0 0.0189 -5.1131 -7.5264 C 0 0 0 0 0 0 0.7190 -4.1137 -8.2294 C 0 0 0 0 0 0 1.3996 -3.1056 -7.5218 C 0 0 0 0 0 0 1.3713 -3.1108 -6.1177 C 0 0 0 0 0 0 1.9309 -2.2688 -5.1736 N 0 0 0 0 0 0 2.4954 -1.4599 -5.3971 H 0 0 0 0 0 0 1.6129 -2.6983 -3.8963 C 0 0 0 0 0 0 2.0498 -2.0517 -2.6213 C 0 0 0 0 0 0 5.4247 2.8170 1.2193 H 0 0 0 0 0 0 4.6850 1.3483 1.8439 H 0 0 0 0 0 0 5.2161 1.4400 0.1456 H 0 0 0 0 0 0 3.5968 -0.2032 0.3807 H 0 0 0 0 0 0 -0.9000 1.7999 -0.2813 H 0 0 0 0 0 0 -0.8691 3.8194 0.9355 H 0 0 0 0 0 0 -0.0879 5.2655 0.3094 H 0 0 0 0 0 0 -0.6476 4.0382 -0.8187 H 0 0 0 0 0 0 -2.2481 0.2948 -1.3897 H 0 0 0 0 0 0 -2.8095 -1.2378 -0.7361 H 0 0 0 0 0 0 -2.3889 0.0636 0.3692 H 0 0 0 0 0 0 2.7614 -2.3711 0.0232 H 0 0 0 0 0 0 1.1343 -2.5611 0.6447 H 0 0 0 0 0 0 2.1062 -4.5420 -1.5261 H 0 0 0 0 0 0 0.6066 -4.4508 -0.6256 H 0 0 0 0 0 0 0.3859 -5.6062 -2.8917 H 0 0 0 0 0 0 -0.7380 -4.2954 -2.6421 H 0 0 0 0 0 0 -0.5470 -5.8871 -5.5971 H 0 0 0 0 0 0 -0.5030 -5.8860 -8.0753 H 0 0 0 0 0 0 0.7320 -4.1228 -9.3113 H 0 0 0 0 0 0 1.9349 -2.3403 -8.0643 H 0 0 0 0 0 0 1.9167 -0.9707 -2.6896 H 0 0 0 0 0 0 3.1143 -2.2362 -2.4676 H 0 0 0 0 0 0 1.2694 -2.5989 -1.4717 N 0 3 2 0 0 0 0.3346 -2.2200 -1.5754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03969398 > 50_S_26_13_14_51 > 27.0867 > 8.03215e-05 > 1 > 50_S_26_13_14_51 > 50_S_26_13_14_51 > ZINC03969398-2885 $$$$ ZINC03969400 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.7181 3.4933 4.1121 C 0 0 0 0 0 0 -2.7214 2.9513 3.1070 C 0 0 0 0 0 0 -2.7928 1.6016 2.7005 C 0 0 0 0 0 0 -1.8505 1.0894 1.7868 C 0 0 0 0 0 0 -0.8439 1.9332 1.2783 C 0 0 0 0 0 0 -0.7560 3.2764 1.6927 C 0 0 0 0 0 0 -1.6995 3.7863 2.6066 C 0 0 0 0 0 0 0.3204 1.2984 0.0741 S 0 0 0 0 0 0 0.3858 -0.1619 0.2086 O 0 0 0 0 0 0 1.5299 2.1299 0.1062 O 0 0 0 0 0 0 -0.4600 1.6201 -1.4421 N 0 0 0 0 0 0 -1.5702 0.7642 -1.8926 C 0 0 0 0 0 0 -2.9197 1.4800 -1.7002 C 0 0 0 0 0 0 -1.8162 3.6596 -1.8061 C 0 0 0 0 0 0 -0.4477 2.9818 -2.0015 C 0 0 0 0 0 0 -4.2262 3.5069 -2.3116 C 0 0 0 0 0 0 -5.2652 2.7786 -3.1432 C 0 0 0 0 0 0 -6.3498 2.1707 -2.6289 C 0 0 0 0 0 0 -7.3848 1.4449 -3.3853 C 0 0 0 0 0 0 -7.3917 1.3740 -4.7991 C 0 0 0 0 0 0 -8.3976 0.6554 -5.4744 C 0 0 0 0 0 0 -9.4061 -0.0021 -4.7468 C 0 0 0 0 0 0 -9.4084 0.0612 -3.3418 C 0 0 0 0 0 0 -8.4030 0.7801 -2.6669 C 0 0 0 0 0 0 -3.3423 3.3520 5.1263 H 0 0 0 0 0 0 -3.8916 4.5591 3.9599 H 0 0 0 0 0 0 -4.6777 2.9815 4.0314 H 0 0 0 0 0 0 -3.5559 0.9505 3.1052 H 0 0 0 0 0 0 -1.8858 0.0519 1.4852 H 0 0 0 0 0 0 0.0418 3.9033 1.3199 H 0 0 0 0 0 0 -1.6231 4.8127 2.9395 H 0 0 0 0 0 0 -1.4126 0.5081 -2.9416 H 0 0 0 0 0 0 -1.5607 -0.1846 -1.3521 H 0 0 0 0 0 0 -3.1487 1.5892 -0.6394 H 0 0 0 0 0 0 -3.7064 0.8506 -2.1193 H 0 0 0 0 0 0 -1.9976 3.8603 -0.7492 H 0 0 0 0 0 0 -1.8042 4.6298 -2.3063 H 0 0 0 0 0 0 0.3426 3.5753 -1.5373 H 0 0 0 0 0 0 -0.1902 2.9234 -3.0604 H 0 0 0 0 0 0 -4.5649 3.6061 -1.2779 H 0 0 0 0 0 0 -4.1381 4.5188 -2.7116 H 0 0 0 0 0 0 -5.0936 2.7667 -4.2098 H 0 0 0 0 0 0 -6.5040 2.2055 -1.5589 H 0 0 0 0 0 0 -6.6421 1.8690 -5.3956 H 0 0 0 0 0 0 -8.4000 0.6092 -6.5544 H 0 0 0 0 0 0 -10.1792 -0.5519 -5.2658 H 0 0 0 0 0 0 -10.1845 -0.4417 -2.7820 H 0 0 0 0 0 0 -8.4273 0.8147 -1.5872 H 0 0 0 0 0 0 -2.9107 2.8172 -2.3561 N 0 3 0 0 0 0 -2.6859 2.6605 -3.3286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03969400 > 16.9969 > 9.0344e-05 > 1 > ZINC03969400-2886 $$$$ ZINC03969401 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.8223 0.0122 0.3715 C 0 0 0 0 0 0 2.5297 1.3210 -0.0984 O 0 0 0 0 0 0 1.2525 1.8209 0.0508 C 0 0 0 0 0 0 0.1908 1.0486 0.5821 C 0 0 0 0 0 0 -1.1125 1.5669 0.6498 C 0 0 0 0 0 0 -1.3754 2.8734 0.1994 C 0 0 0 0 0 0 -0.3280 3.6790 -0.2997 C 0 0 0 0 0 0 0.9911 3.1506 -0.3845 C 0 0 0 0 0 0 1.9690 3.9227 -0.9701 O 0 0 0 0 0 0 3.2142 4.0224 -0.2882 C 0 0 0 0 0 0 -0.6913 4.9398 -0.7340 O 0 0 0 0 0 0 0.2180 6.0120 -0.5024 C 0 0 0 0 0 0 -2.7924 3.4214 0.2374 C 0 0 0 0 0 0 -4.4576 4.7176 -1.0755 C 0 0 0 0 0 0 -4.6753 5.4413 -2.4229 C 0 0 0 0 0 0 -4.5093 4.4792 -3.5546 C 0 0 0 0 0 0 -4.9147 4.5691 -4.9299 C 0 0 0 0 0 0 -5.5993 5.5295 -5.7090 C 0 0 0 0 0 0 -5.8471 5.3090 -7.0796 C 0 0 0 0 0 0 -5.4139 4.1218 -7.7009 C 0 0 0 0 0 0 -4.7285 3.1483 -6.9507 C 0 0 0 0 0 0 -4.4855 3.3755 -5.5862 C 0 0 0 0 0 0 -3.8502 2.6203 -4.6169 N 0 0 0 0 0 0 -3.4352 1.7135 -4.7843 H 0 0 0 0 0 0 -3.8661 3.2840 -3.4018 C 0 0 0 0 0 0 -3.2903 2.7752 -2.1193 C 0 0 0 0 0 0 2.6362 -0.0801 1.4424 H 0 0 0 0 0 0 2.2469 -0.7434 -0.1648 H 0 0 0 0 0 0 3.8781 -0.2006 0.2033 H 0 0 0 0 0 0 0.3482 0.0379 0.9286 H 0 0 0 0 0 0 -1.9015 0.9449 1.0496 H 0 0 0 0 0 0 3.9311 3.2989 -0.6771 H 0 0 0 0 0 0 3.6346 5.0144 -0.4526 H 0 0 0 0 0 0 3.1153 3.8810 0.7895 H 0 0 0 0 0 0 -0.3385 6.9454 -0.4191 H 0 0 0 0 0 0 0.7841 5.8856 0.4222 H 0 0 0 0 0 0 0.9126 6.1259 -1.3353 H 0 0 0 0 0 0 -3.4881 2.6790 0.6323 H 0 0 0 0 0 0 -2.7986 4.2618 0.9340 H 0 0 0 0 0 0 -5.3179 4.0838 -0.8510 H 0 0 0 0 0 0 -4.3987 5.4605 -0.2782 H 0 0 0 0 0 0 -5.6667 5.8971 -2.4485 H 0 0 0 0 0 0 -3.9620 6.2601 -2.5305 H 0 0 0 0 0 0 -5.9392 6.4467 -5.2523 H 0 0 0 0 0 0 -6.3730 6.0550 -7.6611 H 0 0 0 0 0 0 -5.6079 3.9610 -8.7532 H 0 0 0 0 0 0 -4.3963 2.2397 -7.4307 H 0 0 0 0 0 0 -2.2934 2.3683 -2.2969 H 0 0 0 0 0 0 -3.9095 1.9592 -1.7432 H 0 0 0 0 0 0 -3.2281 3.8715 -1.1071 N 0 3 2 0 0 0 -2.4781 4.4798 -1.4194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03969401 > 50_S_26_13_14_51 > 33.5549 > 6.62309e-05 > 1 > 50_S_26_13_14_51 > 50_S_26_13_14_51 > ZINC03969401-2887 $$$$ ZINC03969402 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.3381 -3.9003 -3.2168 C 0 0 0 0 0 0 -2.5958 -4.6880 -2.2978 O 0 0 0 0 0 0 -2.0187 -4.0783 -1.2056 C 0 0 0 0 0 0 -1.9186 -2.6748 -1.0568 C 0 0 0 0 0 0 -1.3017 -2.1024 0.0777 C 0 0 0 0 0 0 -0.7767 -2.9560 1.0906 C 0 0 0 0 0 0 -0.8915 -4.3541 0.9404 C 0 0 0 0 0 0 -1.5016 -4.9238 -0.2010 C 0 0 0 0 0 0 -1.6243 -6.2814 -0.4041 O 0 0 0 0 0 0 -1.2068 -7.1698 0.6230 C 0 0 0 0 0 0 -0.0918 -2.4320 2.2883 N 0 3 0 0 0 0 -0.2549 -3.0160 3.3489 O 0 0 0 0 0 0 0.6134 -1.4355 2.1459 O 0 5 0 0 0 0 -1.2579 -0.5769 0.1806 C 0 0 0 0 0 0 0.1497 1.4674 0.1212 C 0 0 0 0 0 0 1.6131 1.9618 0.1197 C 0 0 0 0 0 0 2.3334 1.4242 -1.0744 C 0 0 0 0 0 0 3.5643 1.8347 -1.6911 C 0 0 0 0 0 0 4.5167 2.8492 -1.4425 C 0 0 0 0 0 0 5.6560 2.9910 -2.2611 C 0 0 0 0 0 0 5.8675 2.1194 -3.3468 C 0 0 0 0 0 0 4.9370 1.0990 -3.6176 C 0 0 0 0 0 0 3.8051 0.9641 -2.7974 C 0 0 0 0 0 0 2.7441 0.0765 -2.8162 N 0 0 0 0 0 0 2.6369 -0.6629 -3.4979 H 0 0 0 0 0 0 1.8655 0.3543 -1.7827 C 0 0 0 0 0 0 0.5971 -0.3804 -1.4907 C 0 0 0 0 0 0 -4.1288 -3.3389 -2.7171 H 0 0 0 0 0 0 -2.6931 -3.2129 -3.7648 H 0 0 0 0 0 0 -3.8129 -4.5562 -3.9469 H 0 0 0 0 0 0 -2.3236 -2.0251 -1.8178 H 0 0 0 0 0 0 -0.4860 -4.9818 1.7205 H 0 0 0 0 0 0 -0.1336 -7.0963 0.8031 H 0 0 0 0 0 0 -1.7449 -6.9872 1.5542 H 0 0 0 0 0 0 -1.4183 -8.1948 0.3178 H 0 0 0 0 0 0 -1.5570 -0.2868 1.1898 H 0 0 0 0 0 0 -2.0084 -0.1410 -0.4818 H 0 0 0 0 0 0 -0.4224 1.9975 -0.6431 H 0 0 0 0 0 0 -0.3066 1.7136 1.0818 H 0 0 0 0 0 0 1.6412 3.0529 0.1263 H 0 0 0 0 0 0 2.1211 1.6401 1.0306 H 0 0 0 0 0 0 4.3742 3.5277 -0.6149 H 0 0 0 0 0 0 6.3751 3.7735 -2.0566 H 0 0 0 0 0 0 6.7447 2.2355 -3.9696 H 0 0 0 0 0 0 5.1035 0.4319 -4.4505 H 0 0 0 0 0 0 0.7767 -1.4556 -1.5381 H 0 0 0 0 0 0 -0.1436 -0.1418 -2.2558 H 0 0 0 0 0 0 0.0746 -0.0008 -0.1432 N 0 3 2 0 0 0 0.7184 -0.4096 0.5272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 48 49 1 0 0 0 M CHG 3 11 1 13 -1 48 1 M END > ZINC03969402 > 48_S_27_14_15_49 > 31.7134 > 5.12587e-05 > 1 > 48_S_27_14_15_49 > 48_S_27_14_15_49 > ZINC03969402-2888 $$$$ ZINC03969488 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 10.3026 4.8913 -1.9278 C 0 0 0 0 0 0 10.3956 5.8784 -3.0025 N 0 0 0 0 0 0 11.5916 6.7185 -2.9343 C 0 0 0 0 0 0 9.5111 5.9468 -4.0313 C 0 0 0 0 0 0 8.5169 4.9537 -4.2039 C 0 0 0 0 0 0 7.5926 5.0315 -5.2633 C 0 0 0 0 0 0 7.6415 6.1060 -6.1759 C 0 0 0 0 0 0 8.6388 7.0884 -6.0275 C 0 0 0 0 0 0 9.5582 7.0124 -4.9631 C 0 0 0 0 0 0 6.6633 6.2121 -7.2719 C 0 0 0 0 0 0 5.3857 6.2825 -7.1106 N 0 0 0 0 0 0 4.8801 6.3677 -5.8534 N 0 0 0 0 0 0 3.5723 6.4530 -5.5648 C 0 0 0 0 0 0 2.6976 6.4006 -6.4253 O 0 0 0 0 0 0 3.3014 6.6078 -4.1330 C 0 0 0 0 0 0 2.0145 6.5673 -3.7287 C 0 0 0 0 0 0 1.5619 6.7347 -2.2887 C 0 0 0 0 0 0 3.8926 7.3893 -1.7832 C 0 0 0 0 0 0 4.4229 6.8392 -3.1216 C 0 0 0 0 0 0 2.3106 6.9681 0.0701 C 0 0 0 0 0 0 1.3395 5.9439 0.6246 C 0 0 0 0 0 0 1.8162 4.7003 1.0946 C 0 0 0 0 0 0 0.9132 3.7404 1.5906 C 0 0 0 0 0 0 -0.4661 4.0193 1.6217 C 0 0 0 0 0 0 -0.9442 5.2608 1.1622 C 0 0 0 0 0 0 -0.0444 6.2234 0.6661 C 0 0 0 0 0 0 10.5841 3.9029 -2.2940 H 0 0 0 0 0 0 10.9553 5.1321 -1.0875 H 0 0 0 0 0 0 9.2877 4.8377 -1.5331 H 0 0 0 0 0 0 11.3255 7.7458 -2.6827 H 0 0 0 0 0 0 12.3065 6.3690 -2.1881 H 0 0 0 0 0 0 12.1153 6.7239 -3.8916 H 0 0 0 0 0 0 8.4585 4.1049 -3.5402 H 0 0 0 0 0 0 6.8543 4.2512 -5.3849 H 0 0 0 0 0 0 8.6992 7.9141 -6.7227 H 0 0 0 0 0 0 10.2986 7.7935 -4.8788 H 0 0 0 0 0 0 7.0551 6.2429 -8.2898 H 0 0 0 0 0 0 5.5724 6.4018 -5.1225 H 0 0 0 0 0 0 1.2184 6.4306 -4.4528 H 0 0 0 0 0 0 0.8214 5.9625 -2.0729 H 0 0 0 0 0 0 1.0592 7.6993 -2.1980 H 0 0 0 0 0 0 3.6334 8.4450 -1.8903 H 0 0 0 0 0 0 4.6877 7.3382 -1.0370 H 0 0 0 0 0 0 5.1541 7.5465 -3.5190 H 0 0 0 0 0 0 4.9482 5.8950 -2.9658 H 0 0 0 0 0 0 1.8804 7.9702 0.1234 H 0 0 0 0 0 0 3.1913 6.9761 0.7150 H 0 0 0 0 0 0 2.8719 4.4675 1.0923 H 0 0 0 0 0 0 1.2745 2.7887 1.9564 H 0 0 0 0 0 0 -1.1583 3.2831 2.0076 H 0 0 0 0 0 0 -2.0043 5.4732 1.1981 H 0 0 0 0 0 0 -0.4331 7.1731 0.3253 H 0 0 0 0 0 0 2.6955 6.6373 -1.3256 N 0 3 1 0 0 0 2.9568 5.6612 -1.3047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 53 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969488 > 53_R_20_17_18_54 > 42.243 > 7.12395e-05 > 1 > 53_R_20_17_18_54 > 53_R_20_17_18_54 > ZINC03969488-2889 $$$$ ZINC03969489 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 9.7446 7.8976 -12.6969 C 0 0 0 0 0 0 8.3119 7.7605 -12.4428 N 0 0 0 0 0 0 7.4703 8.0405 -13.6046 C 0 0 0 0 0 0 7.8053 7.4078 -11.2333 C 0 0 0 0 0 0 8.6349 6.8490 -10.2325 C 0 0 0 0 0 0 8.1110 6.4815 -8.9776 C 0 0 0 0 0 0 6.7428 6.6646 -8.6905 C 0 0 0 0 0 0 5.9077 7.2224 -9.6836 C 0 0 0 0 0 0 6.4335 7.5881 -10.9379 C 0 0 0 0 0 0 6.2222 6.2720 -7.3710 C 0 0 0 0 0 0 4.9841 6.4148 -7.0547 N 0 0 0 0 0 0 4.5952 6.0256 -5.8171 N 0 0 0 0 0 0 3.3298 6.1245 -5.3749 C 0 0 0 0 0 0 2.4208 6.5736 -6.0689 O 0 0 0 0 0 0 3.1408 5.6461 -4.0025 C 0 0 0 0 0 0 1.8769 5.5677 -3.5348 C 0 0 0 0 0 0 1.5058 5.1146 -2.1339 C 0 0 0 0 0 0 3.9219 5.2114 -1.6192 C 0 0 0 0 0 0 4.3201 5.2728 -3.1075 C 0 0 0 0 0 0 2.3666 4.1714 -0.0015 C 0 0 0 0 0 0 1.2791 3.1231 0.1325 C 0 0 0 0 0 0 1.5884 1.7570 -0.0487 C 0 0 0 0 0 0 0.5752 0.7845 0.0550 C 0 0 0 0 0 0 -0.7472 1.1716 0.3423 C 0 0 0 0 0 0 -1.0578 2.5312 0.5320 C 0 0 0 0 0 0 -0.0474 3.5064 0.4297 C 0 0 0 0 0 0 10.2071 6.9170 -12.8157 H 0 0 0 0 0 0 9.9467 8.4753 -13.5999 H 0 0 0 0 0 0 10.2382 8.4151 -11.8733 H 0 0 0 0 0 0 7.0246 9.0327 -13.5233 H 0 0 0 0 0 0 8.0337 8.0013 -14.5378 H 0 0 0 0 0 0 6.6669 7.3074 -13.6889 H 0 0 0 0 0 0 9.6854 6.6827 -10.4153 H 0 0 0 0 0 0 8.7752 6.0552 -8.2405 H 0 0 0 0 0 0 4.8551 7.3778 -9.4934 H 0 0 0 0 0 0 5.7614 8.0199 -11.6636 H 0 0 0 0 0 0 6.9283 5.8486 -6.6550 H 0 0 0 0 0 0 5.3215 5.6473 -5.2327 H 0 0 0 0 0 0 1.0421 5.8592 -4.1633 H 0 0 0 0 0 0 0.6720 4.4146 -2.2126 H 0 0 0 0 0 0 1.1480 5.9823 -1.5767 H 0 0 0 0 0 0 3.8092 6.2223 -1.2211 H 0 0 0 0 0 0 4.7287 4.7423 -1.0530 H 0 0 0 0 0 0 5.1261 6.0007 -3.2207 H 0 0 0 0 0 0 4.7117 4.3090 -3.4378 H 0 0 0 0 0 0 2.0871 5.0816 0.5330 H 0 0 0 0 0 0 3.2623 3.7877 0.4908 H 0 0 0 0 0 0 2.5985 1.4338 -0.2581 H 0 0 0 0 0 0 0.8087 -0.2633 -0.0780 H 0 0 0 0 0 0 -1.5236 0.4232 0.4267 H 0 0 0 0 0 0 -2.0740 2.8215 0.7627 H 0 0 0 0 0 0 -0.3074 4.5442 0.5867 H 0 0 0 0 0 0 2.6490 4.4685 -1.4289 N 0 3 1 0 0 0 2.7699 3.5665 -1.8689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 53 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969489 > 53_R_20_17_18_54 > 38.7966 > 8.42545e-05 > 1 > 53_R_20_17_18_54 > 53_R_20_17_18_54 > ZINC03969489-2890 $$$$ ZINC03969540 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.3497 3.7162 -5.3034 C 0 0 0 0 0 0 4.8482 3.7954 -3.8544 C 0 0 0 0 0 0 5.7591 3.0099 -2.8956 C 0 0 0 0 0 0 5.2313 3.0596 -1.4511 C 0 0 0 0 0 0 2.9178 3.3214 -2.2657 C 0 0 0 0 0 0 3.4043 3.2813 -3.7253 C 0 0 0 0 0 0 3.3441 2.4728 0.0271 C 0 0 0 0 0 0 2.1050 1.5914 0.1428 C 0 0 0 0 0 0 0.8242 2.1586 0.3389 C 0 0 0 0 0 0 -0.3034 1.3259 0.4869 C 0 0 0 0 0 0 -0.1597 -0.0736 0.4298 C 0 0 0 0 0 0 1.1113 -0.6383 0.2109 C 0 0 0 0 0 0 2.2395 0.1866 0.0594 C 0 0 0 0 0 0 3.4781 -0.3562 -0.1950 O 0 0 0 0 0 0 3.7108 -1.7042 -0.3195 C 0 0 0 0 0 0 4.8461 -2.0973 -0.5705 O 0 0 0 0 0 0 2.5331 -2.6189 -0.1553 C 0 0 0 0 0 0 1.3261 -2.0765 0.1149 C 0 0 0 0 0 0 2.6806 -4.0925 -0.1758 C 0 0 0 0 0 0 2.0679 -4.8829 0.8250 C 0 0 0 0 0 0 2.1882 -6.2864 0.7945 C 0 0 0 0 0 0 2.9145 -6.9108 -0.2359 C 0 0 0 0 0 0 3.5210 -6.1323 -1.2384 C 0 0 0 0 0 0 3.4030 -4.7286 -1.2119 C 0 0 0 0 0 0 3.0276 -8.2582 -0.2638 F 0 0 0 0 0 0 0.6755 3.5145 0.3630 O 0 0 0 0 0 0 5.3625 2.6900 -5.6735 H 0 0 0 0 0 0 4.7172 4.2995 -5.9743 H 0 0 0 0 0 0 6.3630 4.1104 -5.3941 H 0 0 0 0 0 0 4.8657 4.8472 -3.5604 H 0 0 0 0 0 0 6.7712 3.4182 -2.9286 H 0 0 0 0 0 0 5.8439 1.9725 -3.2255 H 0 0 0 0 0 0 5.2807 4.0817 -1.0701 H 0 0 0 0 0 0 5.8802 2.4550 -0.8144 H 0 0 0 0 0 0 1.9090 2.9087 -2.2214 H 0 0 0 0 0 0 2.8435 4.3555 -1.9230 H 0 0 0 0 0 0 2.7397 3.8842 -4.3473 H 0 0 0 0 0 0 3.3346 2.2628 -4.1120 H 0 0 0 0 0 0 3.1646 3.4715 0.4281 H 0 0 0 0 0 0 4.1151 2.0384 0.6658 H 0 0 0 0 0 0 -1.2881 1.7455 0.6412 H 0 0 0 0 0 0 -1.0284 -0.7075 0.5438 H 0 0 0 0 0 0 0.4659 -2.7132 0.2666 H 0 0 0 0 0 0 1.5119 -4.4242 1.6296 H 0 0 0 0 0 0 1.7264 -6.8913 1.5612 H 0 0 0 0 0 0 4.0768 -6.6183 -2.0268 H 0 0 0 0 0 0 3.8747 -4.1493 -1.9924 H 0 0 0 0 0 0 -0.1930 3.8032 0.6189 H 0 0 0 0 0 0 3.8332 2.5601 -1.3716 N 0 3 0 0 0 0 3.8553 1.6077 -1.7100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 49 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 49 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03969540 > 43.3069 > 9.94837e-05 > 1 > ZINC03969540-2891 $$$$ ZINC03969541 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.9040 4.7853 -2.3729 C 0 0 0 0 0 0 -5.4441 4.3354 -2.5267 C 0 0 1 0 0 0 -5.4489 3.2454 -2.5940 H 0 0 0 0 0 0 -4.8242 4.8909 -3.8208 C 0 0 0 0 0 0 -3.3566 4.4591 -3.9438 C 0 0 0 0 0 0 -2.5540 4.8594 -2.6949 C 0 0 0 0 0 0 -4.5939 4.7430 -1.3051 C 0 0 0 0 0 0 -2.3712 4.5368 -0.2393 C 0 0 0 0 0 0 -1.0988 3.6954 -0.2583 C 0 0 0 0 0 0 -1.1927 2.2918 -0.4120 C 0 0 0 0 0 0 -0.0303 1.4960 -0.3953 C 0 0 0 0 0 0 1.2315 2.0983 -0.2354 C 0 0 0 0 0 0 1.3291 3.4965 -0.1012 C 0 0 0 0 0 0 0.1739 4.2996 -0.1162 C 0 0 0 0 0 0 0.2743 5.6671 0.0008 O 0 0 0 0 0 0 1.4635 6.3420 0.1350 C 0 0 0 0 0 0 1.4600 7.5658 0.2336 O 0 0 0 0 0 0 2.7171 5.5189 0.1420 C 0 0 0 0 0 0 2.6088 4.1763 0.0509 C 0 0 0 0 0 0 4.0503 6.1289 0.3540 C 0 0 0 0 0 0 4.9555 5.5584 1.2797 C 0 0 0 0 0 0 6.2327 6.1240 1.4650 C 0 0 0 0 0 0 6.6174 7.2572 0.7254 C 0 0 0 0 0 0 5.7254 7.8264 -0.2015 C 0 0 0 0 0 0 4.4475 7.2639 -0.3901 C 0 0 0 0 0 0 7.8445 7.7972 0.9041 F 0 0 0 0 0 0 -2.4148 1.7103 -0.6079 O 0 0 0 0 0 0 -6.9883 5.8709 -2.3040 H 0 0 0 0 0 0 -7.5066 4.4649 -3.2244 H 0 0 0 0 0 0 -7.3614 4.3606 -1.4782 H 0 0 0 0 0 0 -5.3857 4.5422 -4.6898 H 0 0 0 0 0 0 -4.8909 5.9806 -3.8334 H 0 0 0 0 0 0 -3.3007 3.3795 -4.0945 H 0 0 0 0 0 0 -2.9123 4.9109 -4.8327 H 0 0 0 0 0 0 -2.4900 5.9471 -2.6237 H 0 0 0 0 0 0 -1.5310 4.4941 -2.7989 H 0 0 0 0 0 0 -5.0173 4.2899 -0.4066 H 0 0 0 0 0 0 -4.6330 5.8247 -1.1602 H 0 0 0 0 0 0 -2.9364 4.2285 0.6418 H 0 0 0 0 0 0 -2.1705 5.6016 -0.1154 H 0 0 0 0 0 0 -0.0861 0.4221 -0.5108 H 0 0 0 0 0 0 2.1220 1.4848 -0.2243 H 0 0 0 0 0 0 3.4942 3.5574 0.0823 H 0 0 0 0 0 0 4.6779 4.6932 1.8637 H 0 0 0 0 0 0 6.9229 5.6938 2.1759 H 0 0 0 0 0 0 6.0267 8.6966 -0.7660 H 0 0 0 0 0 0 3.7774 7.7152 -1.1076 H 0 0 0 0 0 0 -2.3854 0.7609 -0.5330 H 0 0 0 0 0 0 -3.1802 4.3123 -1.4609 N 0 3 2 0 0 0 -3.1884 3.2988 -1.5432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 49 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 49 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03969541 > 2_S_7_4_1_3 > 49_R_8_7_6_50 > 40.3298 > 4.87318e-05 > 1 > 2_S_7_4_1_3 > 49_R_8_7_6_50 > 2_S_7_4_1_3 > 49_R_8_7_6_50 > ZINC03969541-2892 $$$$ ZINC03969559 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.3831 -0.7192 -2.5896 C 0 0 0 0 0 0 5.1844 -2.5406 -1.1344 C 0 0 0 0 0 0 3.9342 -0.6526 -0.1525 C 0 0 0 0 0 0 2.6073 0.0946 -0.2393 C 0 0 0 0 0 0 1.4062 -0.6348 -0.4048 C 0 0 0 0 0 0 0.1682 0.0359 -0.4514 C 0 0 0 0 0 0 0.1244 1.4385 -0.3443 C 0 0 0 0 0 0 1.3198 2.1682 -0.1995 C 0 0 0 0 0 0 2.5607 1.5070 -0.1496 C 0 0 0 0 0 0 3.7285 2.2248 -0.0277 O 0 0 0 0 0 0 3.7834 3.5952 0.0522 C 0 0 0 0 0 0 4.8734 4.1565 0.1182 O 0 0 0 0 0 0 2.4765 4.3311 0.0487 C 0 0 0 0 0 0 1.3371 3.6216 -0.0971 C 0 0 0 0 0 0 2.4138 5.8110 0.0878 C 0 0 0 0 0 0 1.5687 6.5113 -0.7991 C 0 0 0 0 0 0 1.4888 7.9145 -0.7435 C 0 0 0 0 0 0 2.2501 8.6439 0.2025 C 0 0 0 0 0 0 3.0973 7.9498 1.0963 C 0 0 0 0 0 0 3.1678 6.5356 1.0365 C 0 0 0 0 0 0 3.8141 8.7111 1.9962 O 0 0 0 0 0 0 4.7701 8.0658 2.8235 C 0 0 0 0 0 0 2.2186 10.0186 0.3105 O 0 0 0 0 0 0 1.3884 10.7527 -0.5763 C 0 0 0 0 0 0 1.4527 -1.9936 -0.5515 O 0 0 0 0 0 0 5.2994 -0.1303 -2.5206 H 0 0 0 0 0 0 4.4696 -1.3789 -3.4543 H 0 0 0 0 0 0 3.5580 -0.0338 -2.7894 H 0 0 0 0 0 0 4.9394 -3.1619 -0.2713 H 0 0 0 0 0 0 5.2578 -3.2016 -1.9995 H 0 0 0 0 0 0 6.1661 -2.0951 -0.9642 H 0 0 0 0 0 0 4.7838 0.0158 -0.0073 H 0 0 0 0 0 0 3.8844 -1.2793 0.7397 H 0 0 0 0 0 0 -0.7583 -0.5081 -0.5760 H 0 0 0 0 0 0 -0.8274 1.9505 -0.3803 H 0 0 0 0 0 0 0.3830 4.1283 -0.1285 H 0 0 0 0 0 0 0.9813 5.9839 -1.5362 H 0 0 0 0 0 0 0.8341 8.4126 -1.4415 H 0 0 0 0 0 0 3.8003 5.9892 1.7183 H 0 0 0 0 0 0 5.2902 8.8147 3.4208 H 0 0 0 0 0 0 4.2933 7.3685 3.5132 H 0 0 0 0 0 0 5.5195 7.5377 2.2322 H 0 0 0 0 0 0 1.6823 10.6012 -1.6157 H 0 0 0 0 0 0 0.3381 10.4859 -0.4525 H 0 0 0 0 0 0 1.4850 11.8165 -0.3592 H 0 0 0 0 0 0 0.5929 -2.3989 -0.4855 H 0 0 0 0 0 0 4.1521 -1.5001 -1.3494 N 0 3 0 0 0 0 3.2609 -1.9813 -1.4504 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 47 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03969559 > 35.9618 > 6.35638e-05 > 1 > ZINC03969559-2893 $$$$ ZINC03969560 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.2033 10.8591 -0.4181 C 0 0 0 0 0 0 2.0660 10.1301 0.4414 O 0 0 0 0 0 0 2.1264 8.7584 0.3103 C 0 0 0 0 0 0 1.3649 8.0270 -0.6341 C 0 0 0 0 0 0 1.4753 6.6271 -0.7140 C 0 0 0 0 0 0 2.3516 5.9321 0.1463 C 0 0 0 0 0 0 3.1060 6.6583 1.0934 C 0 0 0 0 0 0 3.0048 8.0695 1.1777 C 0 0 0 0 0 0 3.7204 8.8324 2.0772 O 0 0 0 0 0 0 4.7045 8.1958 2.8776 C 0 0 0 0 0 0 2.4470 4.4548 0.0817 C 0 0 0 0 0 0 1.3216 3.7218 -0.0566 C 0 0 0 0 0 0 1.3356 2.2702 -0.1829 C 0 0 0 0 0 0 0.1551 1.5155 -0.3226 C 0 0 0 0 0 0 0.2294 0.1164 -0.4564 C 0 0 0 0 0 0 1.4832 -0.5259 -0.4403 C 0 0 0 0 0 0 2.6688 0.2282 -0.2774 C 0 0 0 0 0 0 2.5918 1.6372 -0.1632 C 0 0 0 0 0 0 3.7451 2.3794 -0.0495 O 0 0 0 0 0 0 3.7702 3.7492 0.0506 C 0 0 0 0 0 0 4.8482 4.3343 0.1053 O 0 0 0 0 0 0 4.0121 -0.4907 -0.2250 C 0 0 0 0 0 0 4.3855 -0.4552 -2.6961 C 0 0 0 0 0 0 5.2080 -1.3200 -3.6482 C 0 0 0 0 0 0 6.1648 -2.0502 -2.7091 C 0 0 0 0 0 0 5.3698 -2.2257 -1.4078 C 0 0 0 0 0 0 1.5609 -1.8798 -0.6159 O 0 0 0 0 0 0 1.2797 11.9212 -0.1853 H 0 0 0 0 0 0 1.4816 10.7312 -1.4650 H 0 0 0 0 0 0 0.1617 10.5663 -0.2800 H 0 0 0 0 0 0 0.6868 8.5212 -1.3122 H 0 0 0 0 0 0 0.8868 6.0984 -1.4493 H 0 0 0 0 0 0 3.7627 6.1157 1.7550 H 0 0 0 0 0 0 4.2553 7.4770 3.5639 H 0 0 0 0 0 0 5.4552 7.6940 2.2653 H 0 0 0 0 0 0 5.2181 8.9465 3.4782 H 0 0 0 0 0 0 0.3558 4.2068 -0.0632 H 0 0 0 0 0 0 -0.8087 2.0058 -0.3355 H 0 0 0 0 0 0 -0.6859 -0.4468 -0.5781 H 0 0 0 0 0 0 4.8455 0.1900 -0.0469 H 0 0 0 0 0 0 3.9849 -1.1722 0.6270 H 0 0 0 0 0 0 3.4179 -0.1745 -3.1158 H 0 0 0 0 0 0 4.9318 0.4648 -2.4761 H 0 0 0 0 0 0 5.7257 -0.7364 -4.4118 H 0 0 0 0 0 0 4.5637 -2.0374 -4.1600 H 0 0 0 0 0 0 7.0431 -1.4282 -2.5251 H 0 0 0 0 0 0 6.5186 -2.9974 -3.1204 H 0 0 0 0 0 0 6.0122 -2.0665 -0.5393 H 0 0 0 0 0 0 4.9662 -3.2370 -1.3332 H 0 0 0 0 0 0 0.7131 -2.3086 -0.5440 H 0 0 0 0 0 0 4.2408 -1.2654 -1.4653 N 0 3 0 0 0 0 3.3904 -1.8138 -1.5635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03969560 > 58.4183 > 8.40608e-05 > 1 > ZINC03969560-2894 $$$$ ZINC03969561 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.4714 10.2110 2.9880 C 0 0 0 0 0 0 -4.1480 9.5732 1.6522 C 0 0 0 0 0 0 -3.9009 10.3840 0.5254 C 0 0 0 0 0 0 -3.6206 9.7963 -0.7253 C 0 0 0 0 0 0 -3.5844 8.3920 -0.8463 C 0 0 0 0 0 0 -3.8208 7.5788 0.2799 C 0 0 0 0 0 0 -4.1114 8.1695 1.5260 C 0 0 0 0 0 0 -3.7769 6.2140 0.1612 O 0 0 0 0 0 0 -2.5897 5.5537 0.3831 C 0 0 0 0 0 0 -1.4283 6.1645 0.7159 C 0 0 0 0 0 0 -0.2389 5.5123 0.9367 O 0 0 0 0 0 0 -0.1943 4.1387 0.8489 C 0 0 0 0 0 0 -1.3410 3.3860 0.5014 C 0 0 0 0 0 0 -2.6238 4.0881 0.2382 C 0 0 0 0 0 0 -3.6439 3.4801 -0.0839 O 0 0 0 0 0 0 -1.2612 1.9792 0.4126 C 0 0 0 0 0 0 -0.0443 1.3190 0.6611 C 0 0 0 0 0 0 1.0995 2.0635 1.0047 C 0 0 0 0 0 0 1.0272 3.4727 1.1095 C 0 0 0 0 0 0 2.2688 4.2596 1.5071 C 0 0 0 0 0 0 3.2000 4.4009 -0.8098 C 0 0 0 0 0 0 4.6105 4.5751 -1.3680 C 0 0 0 0 0 0 5.3974 5.0851 -0.1629 C 0 0 0 0 0 0 4.7237 4.4223 1.0468 C 0 0 0 0 0 0 2.2917 1.4244 1.2077 O 0 0 0 0 0 0 -3.3803 10.6739 -1.9368 C 0 0 0 0 0 0 -5.5382 10.4279 3.0513 H 0 0 0 0 0 0 -4.2068 9.5510 3.8145 H 0 0 0 0 0 0 -3.9243 11.1456 3.1152 H 0 0 0 0 0 0 -3.9412 11.4606 0.6176 H 0 0 0 0 0 0 -3.3838 7.9323 -1.8031 H 0 0 0 0 0 0 -4.3121 7.5401 2.3808 H 0 0 0 0 0 0 -1.3192 7.2323 0.8422 H 0 0 0 0 0 0 -2.1387 1.4026 0.1491 H 0 0 0 0 0 0 -0.0079 0.2414 0.5762 H 0 0 0 0 0 0 2.0852 5.3341 1.5400 H 0 0 0 0 0 0 2.5368 3.9572 2.5208 H 0 0 0 0 0 0 2.6075 3.6868 -1.3847 H 0 0 0 0 0 0 2.6777 5.3598 -0.8314 H 0 0 0 0 0 0 4.6492 5.2564 -2.2199 H 0 0 0 0 0 0 5.0083 3.6127 -1.6957 H 0 0 0 0 0 0 5.2985 6.1701 -0.0933 H 0 0 0 0 0 0 6.4634 4.8598 -0.2296 H 0 0 0 0 0 0 4.6606 5.1200 1.8843 H 0 0 0 0 0 0 5.2974 3.5577 1.3852 H 0 0 0 0 0 0 2.1856 0.4803 1.2811 H 0 0 0 0 0 0 -4.3315 10.9573 -2.3885 H 0 0 0 0 0 0 -2.8498 11.5846 -1.6572 H 0 0 0 0 0 0 -2.7856 10.1549 -2.6889 H 0 0 0 0 0 0 3.3911 3.9594 0.5900 N 0 3 0 0 0 0 3.4148 2.9419 0.5808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 50 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03969561 > 47.3366 > 0.000148724 > 1 > ZINC03969561-2895 $$$$ ZINC03969645 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.4525 -0.7437 -1.8335 C 0 0 0 0 0 0 0.8127 -0.4898 -1.0045 C 0 0 0 0 0 0 1.0662 0.9042 -0.8937 O 0 0 0 0 0 0 0.5575 1.6233 0.1190 C 0 0 0 0 0 0 -0.1376 1.1600 1.0258 O 0 0 0 0 0 0 0.8936 3.0671 0.0319 C 0 0 0 0 0 0 1.1120 3.7730 -1.1359 C 0 0 0 0 0 0 1.3170 5.1185 -0.9212 O 0 0 0 0 0 0 1.2465 5.3292 0.4391 C 0 0 0 0 0 0 1.0119 4.0826 1.0515 C 0 0 0 0 0 0 0.9548 4.0546 2.4844 C 0 0 0 0 0 0 1.0670 5.2783 3.2071 C 0 0 0 0 0 0 1.2707 6.5168 2.5464 C 0 0 0 0 0 0 1.3739 6.5372 1.1371 C 0 0 0 0 0 0 1.5919 7.7462 0.4463 C 0 0 0 0 0 0 1.7031 8.9521 1.1626 C 0 0 0 0 0 0 1.5948 8.9469 2.5658 C 0 0 0 0 0 0 1.3797 7.7375 3.2565 C 0 0 0 0 0 0 0.9669 5.2554 4.5708 O 0 0 0 0 0 0 0.8422 2.7600 3.2919 C 0 0 0 0 0 0 -1.5008 3.2833 4.0332 C 0 0 0 0 0 0 -2.9400 2.7373 4.0625 C 0 0 0 0 0 0 -3.0205 1.4101 4.8281 C 0 0 0 0 0 0 -2.0167 0.4055 4.2476 C 0 0 0 0 0 0 -0.5959 0.9947 4.2303 C 0 0 0 0 0 0 1.1382 3.3853 -2.5805 C 0 0 0 0 0 0 -1.3356 -0.3171 -1.3576 H 0 0 0 0 0 0 -0.3627 -0.3085 -2.8293 H 0 0 0 0 0 0 -0.6261 -1.8132 -1.9553 H 0 0 0 0 0 0 1.6681 -0.9510 -1.4989 H 0 0 0 0 0 0 0.7332 -0.9585 -0.0224 H 0 0 0 0 0 0 1.6718 7.7514 -0.6319 H 0 0 0 0 0 0 1.8699 9.8810 0.6350 H 0 0 0 0 0 0 1.6792 9.8760 3.1124 H 0 0 0 0 0 0 1.3027 7.7787 4.3316 H 0 0 0 0 0 0 1.2028 6.0877 4.9608 H 0 0 0 0 0 0 1.4499 1.9970 2.8066 H 0 0 0 0 0 0 1.3107 2.8783 4.2698 H 0 0 0 0 0 0 -1.1857 3.5690 5.0385 H 0 0 0 0 0 0 -1.4966 4.1933 3.4325 H 0 0 0 0 0 0 -3.3051 2.5970 3.0434 H 0 0 0 0 0 0 -3.6056 3.4702 4.5222 H 0 0 0 0 0 0 -4.0330 1.0053 4.7763 H 0 0 0 0 0 0 -2.8118 1.5773 5.8865 H 0 0 0 0 0 0 -2.3164 0.1237 3.2364 H 0 0 0 0 0 0 -2.0321 -0.5143 4.8351 H 0 0 0 0 0 0 0.0837 0.2736 3.7725 H 0 0 0 0 0 0 -0.2445 1.1541 5.2516 H 0 0 0 0 0 0 0.2468 2.8194 -2.8514 H 0 0 0 0 0 0 1.1809 4.2645 -3.2246 H 0 0 0 0 0 0 2.0108 2.7702 -2.8013 H 0 0 0 0 0 0 -0.5523 2.2769 3.4785 N 0 3 0 0 0 0 -0.8601 2.0503 2.5379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 52 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03969645 > 36.9976 > 7.83993e-05 > 1 > ZINC03969645-2896 $$$$ ZINC03969677 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.9120 6.3691 -4.6162 C 0 0 0 0 0 0 -1.6775 6.4433 -3.2284 C 0 0 0 0 0 0 -1.6590 5.2677 -2.4523 C 0 0 0 0 0 0 -1.8792 4.0236 -3.0726 C 0 0 0 0 0 0 -2.1069 3.9417 -4.4576 C 0 0 0 0 0 0 -2.1267 5.1201 -5.2325 C 0 0 0 0 0 0 -2.3314 2.5821 -5.0949 C 0 0 0 0 0 0 -1.0471 1.7614 -5.2637 C 0 0 0 0 0 0 -0.8485 1.2706 -6.3744 O 0 0 0 0 0 0 -0.0839 1.5570 -4.1208 C 0 0 0 0 0 0 1.1665 0.9829 -4.4639 C 0 0 0 0 0 0 2.1613 0.7465 -3.4988 C 0 0 0 0 0 0 1.9267 1.0756 -2.1554 C 0 0 0 0 0 0 0.6882 1.6319 -1.7789 C 0 0 0 0 0 0 -0.3143 1.8724 -2.7467 C 0 0 0 0 0 0 -1.8404 2.5373 -2.1394 S 0 0 0 0 0 0 0.4311 1.9690 -0.4730 O 0 0 0 0 0 0 0.6095 0.9321 0.4760 C 0 0 0 0 0 0 -0.4789 1.1605 1.5359 C 0 0 0 0 0 0 -2.7809 2.0554 1.7180 C 0 0 0 0 0 0 -4.1347 2.2045 1.0026 C 0 0 0 0 0 0 -4.7507 0.8343 0.6922 C 0 0 0 0 0 0 -3.7567 -0.0230 -0.1018 C 0 0 0 0 0 0 -2.4033 -0.1262 0.6236 C 0 0 0 0 0 0 -1.9255 7.2726 -5.2104 H 0 0 0 0 0 0 -1.5103 7.4040 -2.7622 H 0 0 0 0 0 0 -1.4739 5.3276 -1.3904 H 0 0 0 0 0 0 -2.3025 5.0747 -6.2986 H 0 0 0 0 0 0 -2.7765 2.7263 -6.0797 H 0 0 0 0 0 0 -3.0560 2.0069 -4.5199 H 0 0 0 0 0 0 1.3852 0.7252 -5.4926 H 0 0 0 0 0 0 3.1105 0.3222 -3.7975 H 0 0 0 0 0 0 2.7090 0.9107 -1.4286 H 0 0 0 0 0 0 0.5170 -0.0600 0.0296 H 0 0 0 0 0 0 1.6041 1.0010 0.9189 H 0 0 0 0 0 0 -0.4338 0.3950 2.3123 H 0 0 0 0 0 0 -0.2576 2.1085 2.0297 H 0 0 0 0 0 0 -2.9265 1.6140 2.7059 H 0 0 0 0 0 0 -2.3551 3.0479 1.8760 H 0 0 0 0 0 0 -4.0101 2.7716 0.0784 H 0 0 0 0 0 0 -4.8205 2.7859 1.6216 H 0 0 0 0 0 0 -5.6776 0.9565 0.1287 H 0 0 0 0 0 0 -5.0216 0.3283 1.6208 H 0 0 0 0 0 0 -3.6194 0.4004 -1.0978 H 0 0 0 0 0 0 -4.1725 -1.0203 -0.2564 H 0 0 0 0 0 0 -1.7140 -0.6965 0.0001 H 0 0 0 0 0 0 -2.5265 -0.6897 1.5507 H 0 0 0 0 0 0 -1.8378 1.2186 0.9272 N 0 3 0 0 0 0 -1.7234 1.7006 0.0386 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03969677 > 59.3444 > 7.86052e-05 > 1 > ZINC03969677-2897 $$$$ ZINC03969688 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.1602 3.3236 -1.0546 C 0 0 0 0 0 0 1.2679 1.8147 -1.1409 C 0 0 0 0 0 0 0.2454 1.0672 -1.7581 C 0 0 0 0 0 0 0.3437 -0.3356 -1.8349 C 0 0 0 0 0 0 1.4575 -1.0067 -1.2849 C 0 0 0 0 0 0 2.4881 -0.2500 -0.6782 C 0 0 0 0 0 0 2.3897 1.1532 -0.6029 C 0 0 0 0 0 0 1.5503 -2.4994 -1.3889 C 0 0 0 0 0 0 1.1347 -3.0877 -2.3920 O 0 0 0 0 0 0 2.0984 -3.1102 -0.3214 N 0 0 0 0 0 0 2.2310 -4.4914 -0.1009 C 0 0 0 0 0 0 3.2745 -4.9397 0.6359 C 0 0 0 0 0 0 3.5633 -6.3225 1.0592 C 0 0 0 0 0 0 2.5951 -7.1228 1.7075 C 0 0 0 0 0 0 2.9061 -8.4395 2.0993 C 0 0 0 0 0 0 4.1875 -8.9659 1.8476 C 0 0 0 0 0 0 5.1567 -8.1740 1.2025 C 0 0 0 0 0 0 4.8452 -6.8585 0.8104 C 0 0 0 0 0 0 5.7721 -6.1131 0.1626 F 0 0 0 0 0 0 1.2119 -5.4047 -0.6218 C 0 0 0 0 0 0 0.0681 -5.4169 -0.1763 O 0 0 0 0 0 0 1.5775 -6.1859 -1.6757 N 0 0 0 0 0 0 2.8598 -6.1540 -2.4047 C 0 0 0 0 0 0 2.6754 -5.5893 -3.8321 C 0 0 0 0 0 0 0.2860 -6.3057 -3.7433 C 0 0 0 0 0 0 0.5689 -6.9781 -2.3906 C 0 0 0 0 0 0 0.6500 3.6130 -0.1355 H 0 0 0 0 0 0 2.1471 3.7875 -1.0596 H 0 0 0 0 0 0 0.5982 3.7242 -1.8989 H 0 0 0 0 0 0 -0.6182 1.5668 -2.1745 H 0 0 0 0 0 0 -0.4464 -0.8979 -2.3128 H 0 0 0 0 0 0 3.3686 -0.7281 -0.2748 H 0 0 0 0 0 0 3.1803 1.7225 -0.1340 H 0 0 0 0 0 0 2.4156 -2.5015 0.4171 H 0 0 0 0 0 0 3.9966 -4.2191 0.9943 H 0 0 0 0 0 0 1.6124 -6.7272 1.9251 H 0 0 0 0 0 0 2.1641 -9.0428 2.6045 H 0 0 0 0 0 0 4.4296 -9.9736 2.1557 H 0 0 0 0 0 0 6.1421 -8.5726 1.0091 H 0 0 0 0 0 0 3.6442 -5.5881 -1.9037 H 0 0 0 0 0 0 3.2430 -7.1747 -2.4526 H 0 0 0 0 0 0 3.5847 -5.7443 -4.4150 H 0 0 0 0 0 0 2.5335 -4.5108 -3.7950 H 0 0 0 0 0 0 -0.4630 -6.8708 -4.3002 H 0 0 0 0 0 0 -0.1298 -5.3082 -3.5820 H 0 0 0 0 0 0 0.9404 -7.9946 -2.5292 H 0 0 0 0 0 0 -0.3643 -7.0926 -1.8343 H 0 0 0 0 0 0 1.5264 -6.1984 -4.5469 N 0 3 0 0 0 0 1.7911 -7.1288 -4.8374 H 0 0 0 0 0 0 1.3307 -5.6485 -5.3730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 48 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03969688 > 44.1264 > 6.13067e-05 > 1 > ZINC03969688-2898 $$$$ ZINC03969724 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.6894 -3.1419 -2.2010 C 0 0 0 0 0 0 -2.8234 -2.3387 -0.9231 C 0 0 0 0 0 0 -3.1862 -2.9746 0.2815 C 0 0 0 0 0 0 -3.3540 -2.2196 1.4586 C 0 0 0 0 0 0 -3.1541 -0.8230 1.4446 C 0 0 0 0 0 0 -2.7799 -0.1876 0.2361 C 0 0 0 0 0 0 -2.6223 -0.9439 -0.9424 C 0 0 0 0 0 0 -2.4872 1.1923 0.2008 N 0 0 0 0 0 0 -1.3105 1.8545 0.5095 C 0 0 0 0 0 0 -1.5056 3.1918 0.3281 C 0 0 0 0 0 0 -2.8583 3.2698 -0.1118 C 0 0 0 0 0 0 -3.4326 2.0716 -0.1883 N 0 0 0 0 0 0 -3.6200 4.4606 -0.4633 C 0 0 0 0 0 0 -4.9053 4.6482 -0.8917 C 0 0 0 0 0 0 -5.0710 6.0502 -1.0711 C 0 0 0 0 0 0 -3.8724 6.6152 -0.7381 C 0 0 0 0 0 0 -2.9766 5.6594 -0.3652 O 0 0 0 0 0 0 -0.0273 1.2554 0.9610 C 0 0 0 0 0 0 0.9435 1.9506 1.2509 O 0 0 0 0 0 0 0.0372 -0.0800 1.0338 N 0 0 0 0 0 0 1.2186 -0.8179 1.4482 C 0 0 0 0 0 0 0.9386 -2.3318 1.4685 C 0 0 0 0 0 0 1.7094 -4.4885 2.3779 C 0 0 0 0 0 0 3.2204 -3.1756 0.9568 C 0 0 0 0 0 0 -3.3674 -0.0188 2.7163 C 0 0 0 0 0 0 -2.4225 -4.1782 -1.9923 H 0 0 0 0 0 0 -3.6358 -3.1380 -2.7436 H 0 0 0 0 0 0 -1.9243 -2.7187 -2.8526 H 0 0 0 0 0 0 -3.3735 -4.0395 0.2998 H 0 0 0 0 0 0 -3.6662 -2.7163 2.3667 H 0 0 0 0 0 0 -2.3584 -0.4409 -1.8629 H 0 0 0 0 0 0 -0.7968 3.9926 0.4802 H 0 0 0 0 0 0 -5.6287 3.8622 -1.0525 H 0 0 0 0 0 0 -5.9541 6.5781 -1.4014 H 0 0 0 0 0 0 -3.5030 7.6307 -0.7113 H 0 0 0 0 0 0 -0.8078 -0.5765 0.7780 H 0 0 0 0 0 0 2.0269 -0.5687 0.7587 H 0 0 0 0 0 0 1.5225 -0.4676 2.4372 H 0 0 0 0 0 0 0.0925 -2.5096 2.1362 H 0 0 0 0 0 0 0.6243 -2.6776 0.4811 H 0 0 0 0 0 0 1.2948 -5.0686 1.5512 H 0 0 0 0 0 0 2.5651 -5.0362 2.7770 H 0 0 0 0 0 0 0.9583 -4.4443 3.1686 H 0 0 0 0 0 0 3.6085 -2.1814 0.7333 H 0 0 0 0 0 0 4.0565 -3.7588 1.3468 H 0 0 0 0 0 0 2.9051 -3.6337 0.0174 H 0 0 0 0 0 0 -4.0546 0.8078 2.5272 H 0 0 0 0 0 0 -3.7985 -0.6291 3.5104 H 0 0 0 0 0 0 -2.4268 0.3974 3.0766 H 0 0 0 0 0 0 2.1051 -3.1282 1.9368 N 0 3 0 0 0 0 2.4609 -2.6616 2.7619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 50 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 50 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 50 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03969724 > 36.5174 > 8.84421e-05 > 1 > ZINC03969724-2899 $$$$ ZINC03969725 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.1647 1.1453 -0.5297 C 0 0 0 0 0 0 0.8938 1.8640 -0.1256 C 0 0 0 0 0 0 -0.2420 1.1275 0.2683 C 0 0 0 0 0 0 -1.4180 1.7975 0.6572 C 0 0 0 0 0 0 -1.4650 3.2053 0.6463 C 0 0 0 0 0 0 -0.3373 3.9495 0.2369 C 0 0 0 0 0 0 0.8433 3.2735 -0.1387 C 0 0 0 0 0 0 -0.3655 5.3650 0.2320 N 0 0 0 0 0 0 -1.2825 6.2551 -0.3048 C 0 0 0 0 0 0 -0.8605 7.5322 -0.0560 C 0 0 0 0 0 0 0.3540 7.3384 0.6602 C 0 0 0 0 0 0 0.6411 6.0534 0.8199 N 0 0 0 0 0 0 1.2544 8.3543 1.1876 C 0 0 0 0 0 0 2.4322 8.2829 1.8786 C 0 0 0 0 0 0 2.8417 9.6243 2.1187 C 0 0 0 0 0 0 1.8816 10.4165 1.5555 C 0 0 0 0 0 0 0.9052 9.6578 0.9830 O 0 0 0 0 0 0 -2.4861 5.9252 -1.1044 C 0 0 0 0 0 0 -2.6252 4.8595 -1.7002 O 0 0 0 0 0 0 -3.4564 6.8507 -1.1244 N 0 0 0 0 0 0 -4.7439 6.6613 -1.7852 C 0 0 0 0 0 0 -4.6117 6.6416 -3.3274 C 0 0 0 0 0 0 -6.9807 7.2870 -3.8330 C 0 0 0 0 0 0 -7.8886 7.0928 -5.0444 C 0 0 0 0 0 0 -6.9033 6.7651 -6.1624 C 0 0 0 0 0 0 -5.7491 6.0348 -5.4619 C 0 0 0 0 0 0 2.1578 0.9385 -1.6000 H 0 0 0 0 0 0 3.0432 1.7501 -0.3021 H 0 0 0 0 0 0 2.2638 0.1990 0.0030 H 0 0 0 0 0 0 -0.2118 0.0471 0.2837 H 0 0 0 0 0 0 -2.2812 1.2293 0.9715 H 0 0 0 0 0 0 -2.3654 3.7105 0.9594 H 0 0 0 0 0 0 1.7116 3.8466 -0.4316 H 0 0 0 0 0 0 -1.3072 8.4702 -0.3438 H 0 0 0 0 0 0 2.9279 7.3681 2.1703 H 0 0 0 0 0 0 3.7262 9.9651 2.6379 H 0 0 0 0 0 0 1.7458 11.4859 1.4761 H 0 0 0 0 0 0 -3.2955 7.6797 -0.5684 H 0 0 0 0 0 0 -5.1843 5.7286 -1.4252 H 0 0 0 0 0 0 -5.4072 7.4647 -1.4623 H 0 0 0 0 0 0 -4.2396 7.6025 -3.6882 H 0 0 0 0 0 0 -3.8745 5.8965 -3.6310 H 0 0 0 0 0 0 -7.5140 7.1493 -2.8908 H 0 0 0 0 0 0 -6.5778 8.3022 -3.8438 H 0 0 0 0 0 0 -8.5002 7.9704 -5.2627 H 0 0 0 0 0 0 -8.5650 6.2513 -4.8815 H 0 0 0 0 0 0 -6.5371 7.6901 -6.6123 H 0 0 0 0 0 0 -7.3550 6.1738 -6.9613 H 0 0 0 0 0 0 -4.7895 6.3706 -5.8611 H 0 0 0 0 0 0 -5.8097 4.9583 -5.6322 H 0 0 0 0 0 0 -5.8870 6.3028 -4.0066 N 0 3 0 0 0 0 -6.2083 5.4310 -3.6055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03969725 > 54.643 > 0.000102848 > 1 > ZINC03969725-2900 $$$$ ZINC03969727 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.9583 4.8857 6.9123 C 0 0 0 0 0 0 -3.2764 3.3967 7.1334 C 0 0 0 0 0 0 -4.3434 3.2422 8.2282 C 0 0 0 0 0 0 -3.7207 2.6852 5.8388 C 0 0 0 0 0 0 -2.6141 2.5754 4.7752 C 0 0 0 0 0 0 -2.1367 1.7279 2.4494 C 0 0 1 0 0 0 -1.7085 2.7203 2.3145 H 0 0 0 0 0 0 -1.0055 0.7286 2.7697 C 0 0 0 0 0 0 -2.9318 1.3210 1.1906 C 0 0 0 0 0 0 -4.0097 0.6144 1.3612 N 0 0 0 0 0 0 -4.7517 0.2566 0.2312 C 0 0 0 0 0 0 -5.9135 -0.5271 0.3896 C 0 0 0 0 0 0 -6.6788 -0.8957 -0.7336 C 0 0 0 0 0 0 -6.2880 -0.4834 -2.0216 C 0 0 0 0 0 0 -5.1289 0.2983 -2.1876 C 0 0 0 0 0 0 -4.3597 0.6684 -1.0632 C 0 0 0 0 0 0 -3.1170 1.5003 -1.2081 C 0 0 0 0 0 0 -2.7742 1.9118 -2.3173 O 0 0 0 0 0 0 -2.4358 1.7766 -0.0613 N 0 0 0 0 0 0 -1.2259 2.5232 -0.1832 C 0 0 0 0 0 0 -1.2454 3.9287 -0.0205 C 0 0 0 0 0 0 -0.0560 4.6706 -0.1515 C 0 0 0 0 0 0 1.1532 4.0167 -0.4549 C 0 0 0 0 0 0 1.1736 2.6207 -0.6370 C 0 0 0 0 0 0 -0.0110 1.8714 -0.5095 C 0 0 0 0 0 0 0.0476 0.1578 -0.7259 Cl 0 0 0 0 0 0 -2.1186 5.0355 6.2344 H 0 0 0 0 0 0 -3.8172 5.4264 6.5121 H 0 0 0 0 0 0 -2.6864 5.3674 7.8532 H 0 0 0 0 0 0 -2.3704 2.9123 7.5030 H 0 0 0 0 0 0 -4.5452 2.1932 8.4489 H 0 0 0 0 0 0 -4.0212 3.7071 9.1615 H 0 0 0 0 0 0 -5.2871 3.7084 7.9414 H 0 0 0 0 0 0 -4.5916 3.2004 5.4290 H 0 0 0 0 0 0 -4.0597 1.6807 6.0996 H 0 0 0 0 0 0 -1.7431 2.0816 5.2084 H 0 0 0 0 0 0 -2.2946 3.5710 4.4640 H 0 0 0 0 0 0 -0.2752 0.6745 1.9648 H 0 0 0 0 0 0 -0.4439 1.0092 3.6605 H 0 0 0 0 0 0 -1.3861 -0.2832 2.9208 H 0 0 0 0 0 0 -6.2285 -0.8565 1.3693 H 0 0 0 0 0 0 -7.5675 -1.4986 -0.6099 H 0 0 0 0 0 0 -6.8754 -0.7687 -2.8836 H 0 0 0 0 0 0 -4.8309 0.6100 -3.1800 H 0 0 0 0 0 0 -2.1702 4.4522 0.1771 H 0 0 0 0 0 0 -0.0702 5.7467 -0.0421 H 0 0 0 0 0 0 2.0643 4.5881 -0.5693 H 0 0 0 0 0 0 2.1005 2.1237 -0.8872 H 0 0 0 0 0 0 -3.0868 1.8253 3.5900 N 0 3 0 0 0 0 -3.9221 2.2742 3.2369 H 0 0 0 0 0 0 -3.3590 0.8853 3.8466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 49 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03969727 > 6_S_49_9_8_7 > 37.3232 > 6.56596e-05 > 1 > 6_S_49_9_8_7 > 6_S_49_9_8_7 > ZINC03969727-2901 $$$$ ZINC03969728 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.4243 5.4699 7.5477 C 0 0 0 0 0 0 0.1624 6.5003 6.4356 C 0 0 0 0 0 0 0.1278 7.9179 7.0275 C 0 0 0 0 0 0 1.1937 6.4151 5.2917 C 0 0 0 0 0 0 1.1194 5.1101 4.4799 C 0 0 0 0 0 0 2.0300 3.9647 2.4292 C 0 0 2 0 0 0 0.9789 3.8143 2.1943 H 0 0 0 0 0 0 2.5721 2.6811 3.0914 C 0 0 0 0 0 0 2.8300 4.3175 1.1600 C 0 0 0 0 0 0 3.8261 5.1435 1.2836 N 0 0 0 0 0 0 4.5849 5.4363 0.1463 C 0 0 0 0 0 0 5.6741 6.3255 0.2551 C 0 0 0 0 0 0 6.4560 6.6309 -0.8755 C 0 0 0 0 0 0 6.1546 6.0493 -2.1215 C 0 0 0 0 0 0 5.0693 5.1602 -2.2377 C 0 0 0 0 0 0 4.2841 4.8522 -1.1055 C 0 0 0 0 0 0 3.1154 3.9121 -1.1992 C 0 0 0 0 0 0 2.8285 3.3906 -2.2775 O 0 0 0 0 0 0 2.4267 3.6830 -0.0467 N 0 0 0 0 0 0 1.2508 2.8758 -0.1356 C 0 0 0 0 0 0 1.3678 1.4682 -0.2085 C 0 0 0 0 0 0 0.2149 0.6674 -0.3144 C 0 0 0 0 0 0 -1.0587 1.2656 -0.3549 C 0 0 0 0 0 0 -1.1815 2.6667 -0.2911 C 0 0 0 0 0 0 -0.0334 3.4740 -0.1844 C 0 0 0 0 0 0 -0.2160 5.1889 -0.0594 Cl 0 0 0 0 0 0 -0.2974 5.5831 8.3587 H 0 0 0 0 0 0 0.3333 4.4435 7.1937 H 0 0 0 0 0 0 1.4173 5.5906 7.9832 H 0 0 0 0 0 0 -0.8299 6.3040 6.0245 H 0 0 0 0 0 0 -0.1165 8.6645 6.2706 H 0 0 0 0 0 0 -0.6275 8.0001 7.8108 H 0 0 0 0 0 0 1.0861 8.1946 7.4692 H 0 0 0 0 0 0 2.1962 6.5488 5.7031 H 0 0 0 0 0 0 1.0287 7.2591 4.6191 H 0 0 0 0 0 0 0.1067 4.9767 4.0944 H 0 0 0 0 0 0 1.3309 4.2582 5.1263 H 0 0 0 0 0 0 1.9789 2.3791 3.9547 H 0 0 0 0 0 0 2.5517 1.8396 2.3971 H 0 0 0 0 0 0 3.6065 2.7974 3.4197 H 0 0 0 0 0 0 5.9237 6.7799 1.2032 H 0 0 0 0 0 0 7.2909 7.3123 -0.7893 H 0 0 0 0 0 0 6.7558 6.2847 -2.9890 H 0 0 0 0 0 0 4.8412 4.7169 -3.1980 H 0 0 0 0 0 0 2.3395 0.9932 -0.2086 H 0 0 0 0 0 0 0.3067 -0.4083 -0.3845 H 0 0 0 0 0 0 -1.9422 0.6490 -0.4499 H 0 0 0 0 0 0 -2.1614 3.1215 -0.3321 H 0 0 0 0 0 0 2.0809 5.1268 3.3552 N 0 3 0 0 0 0 3.0300 5.2162 3.6937 H 0 0 0 0 0 0 1.8995 5.9494 2.7937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 49 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03969728 > 6_R_49_9_8_7 > 34.5015 > 7.90756e-05 > 1 > 6_R_49_9_8_7 > 6_R_49_9_8_7 > ZINC03969728-2902 $$$$ ZINC03969729 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.6280 -0.0587 2.3170 C 0 0 0 0 0 0 -1.9549 0.9923 1.2390 C 0 0 0 0 0 0 -1.2265 2.3539 1.3940 C 0 0 1 0 0 0 -1.4213 2.9512 0.5046 H 0 0 0 0 0 0 -1.6719 3.1418 2.6470 C 0 0 0 0 0 0 -0.9093 3.0963 3.6994 N 0 0 0 0 0 0 -1.3526 3.7341 4.8621 C 0 0 0 0 0 0 -0.5460 3.6959 6.0183 C 0 0 0 0 0 0 -0.9782 4.3179 7.2054 C 0 0 0 0 0 0 -2.2195 4.9805 7.2447 C 0 0 0 0 0 0 -3.0303 5.0225 6.0945 C 0 0 0 0 0 0 -2.5991 4.4002 4.9029 C 0 0 0 0 0 0 -3.4364 4.4405 3.6550 C 0 0 0 0 0 0 -4.5302 5.0063 3.6667 O 0 0 0 0 0 0 -2.9112 3.8316 2.5549 N 0 0 0 0 0 0 -3.5916 3.9911 1.3113 C 0 0 0 0 0 0 -4.7323 3.2133 1.0173 C 0 0 0 0 0 0 -5.3738 3.3487 -0.2265 C 0 0 0 0 0 0 -4.8954 4.2687 -1.1820 C 0 0 0 0 0 0 -3.7689 5.0707 -0.8816 C 0 0 0 0 0 0 -3.1249 4.9320 0.3649 C 0 0 0 0 0 0 -3.2597 6.1001 -1.8758 C 0 0 0 0 0 0 -5.6213 4.4043 -2.5093 C 0 0 0 0 0 0 0.9020 1.7962 0.1685 C 0 0 0 0 0 0 2.4333 1.7396 0.3254 C 0 0 0 0 0 0 3.0893 1.1927 -0.9513 C 0 0 0 0 0 0 3.0318 3.1115 0.6861 C 0 0 0 0 0 0 -2.2103 -0.9664 2.1474 H 0 0 0 0 0 0 -1.8780 0.2897 3.3205 H 0 0 0 0 0 0 -0.5786 -0.3533 2.3106 H 0 0 0 0 0 0 -1.7425 0.5670 0.2575 H 0 0 0 0 0 0 -3.0334 1.1484 1.2366 H 0 0 0 0 0 0 0.4076 3.1878 6.0101 H 0 0 0 0 0 0 -0.3587 4.2862 8.0908 H 0 0 0 0 0 0 -2.5509 5.4573 8.1570 H 0 0 0 0 0 0 -3.9827 5.5350 6.1293 H 0 0 0 0 0 0 -5.1302 2.5163 1.7421 H 0 0 0 0 0 0 -6.2504 2.7518 -0.4375 H 0 0 0 0 0 0 -2.2815 5.5664 0.5981 H 0 0 0 0 0 0 -2.9648 5.6218 -2.8100 H 0 0 0 0 0 0 -4.0385 6.8314 -2.0956 H 0 0 0 0 0 0 -2.3975 6.6439 -1.4893 H 0 0 0 0 0 0 -4.9449 4.2122 -3.3422 H 0 0 0 0 0 0 -6.4509 3.7006 -2.5854 H 0 0 0 0 0 0 -6.0298 5.4094 -2.6192 H 0 0 0 0 0 0 0.5338 0.8212 -0.1552 H 0 0 0 0 0 0 0.6344 2.5098 -0.6135 H 0 0 0 0 0 0 2.6788 1.0424 1.1293 H 0 0 0 0 0 0 2.9034 1.8380 -1.8113 H 0 0 0 0 0 0 4.1714 1.1101 -0.8353 H 0 0 0 0 0 0 2.7193 0.1967 -1.1994 H 0 0 0 0 0 0 2.6741 3.4872 1.6448 H 0 0 0 0 0 0 4.1191 3.0499 0.7639 H 0 0 0 0 0 0 2.8100 3.8615 -0.0752 H 0 0 0 0 0 0 0.2466 2.1686 1.4405 N 0 3 0 0 0 0 0.4452 1.4845 2.1576 H 0 0 0 0 0 0 0.6429 3.0426 1.7594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 55 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC03969729 > 3_S_55_5_2_4 > 45.8323 > 6.17121e-05 > 1 > 3_S_55_5_2_4 > 3_S_55_5_2_4 > ZINC03969729-2903 $$$$ ZINC03969730 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.7615 -0.7419 -1.8464 C 0 0 0 0 0 0 0.2527 -0.7973 -2.1356 C 0 0 0 0 0 0 -0.5187 0.4423 -1.6320 C 0 0 2 0 0 0 -0.2304 0.6241 -0.5970 H 0 0 0 0 0 0 -2.0442 0.2532 -1.7802 C 0 0 0 0 0 0 -2.5920 0.6177 -2.9018 N 0 0 0 0 0 0 -3.9696 0.4295 -3.0505 C 0 0 0 0 0 0 -4.5902 0.8168 -4.2561 C 0 0 0 0 0 0 -5.9756 0.6343 -4.4310 C 0 0 0 0 0 0 -6.7488 0.0634 -3.4026 C 0 0 0 0 0 0 -6.1363 -0.3262 -2.1963 C 0 0 0 0 0 0 -4.7478 -0.1444 -2.0180 C 0 0 0 0 0 0 -4.0667 -0.5447 -0.7386 C 0 0 0 0 0 0 -4.7200 -1.0441 0.1778 O 0 0 0 0 0 0 -2.7265 -0.3123 -0.6713 N 0 0 0 0 0 0 -2.0499 -0.6101 0.5457 C 0 0 0 0 0 0 -1.9046 0.3883 1.5337 C 0 0 0 0 0 0 -1.1835 0.1115 2.7089 C 0 0 0 0 0 0 -0.6080 -1.1598 2.9117 C 0 0 0 0 0 0 -0.7684 -2.1680 1.9314 C 0 0 0 0 0 0 -1.4932 -1.8903 0.7548 C 0 0 0 0 0 0 -0.1878 -3.5563 2.1384 C 0 0 0 0 0 0 0.1521 -1.4350 4.1976 C 0 0 0 0 0 0 -0.2832 2.9340 -1.7257 C 0 0 0 0 0 0 -0.0462 4.1106 -2.6899 C 0 0 0 0 0 0 -1.0872 4.1417 -3.8241 C 0 0 0 0 0 0 -0.0496 5.4447 -1.9287 C 0 0 0 0 0 0 1.9588 -0.6414 -0.7775 H 0 0 0 0 0 0 2.2459 -1.6643 -2.1722 H 0 0 0 0 0 0 2.2602 0.0787 -2.3621 H 0 0 0 0 0 0 -0.1415 -1.6947 -1.6565 H 0 0 0 0 0 0 0.0865 -0.9469 -3.2046 H 0 0 0 0 0 0 -4.0134 1.2532 -5.0590 H 0 0 0 0 0 0 -6.4487 0.9303 -5.3569 H 0 0 0 0 0 0 -7.8124 -0.0774 -3.5386 H 0 0 0 0 0 0 -6.7352 -0.7648 -1.4090 H 0 0 0 0 0 0 -2.3541 1.3635 1.4101 H 0 0 0 0 0 0 -1.0877 0.8766 3.4669 H 0 0 0 0 0 0 -1.6303 -2.6697 0.0179 H 0 0 0 0 0 0 0.8950 -3.5085 2.2557 H 0 0 0 0 0 0 -0.6113 -4.0156 3.0323 H 0 0 0 0 0 0 -0.4047 -4.2135 1.2960 H 0 0 0 0 0 0 1.1766 -1.7399 3.9835 H 0 0 0 0 0 0 0.1935 -0.5521 4.8361 H 0 0 0 0 0 0 -0.3338 -2.2300 4.7642 H 0 0 0 0 0 0 -1.2852 3.0100 -1.2983 H 0 0 0 0 0 0 0.4184 2.9858 -0.8905 H 0 0 0 0 0 0 0.9431 4.0060 -3.1402 H 0 0 0 0 0 0 -0.9204 4.9982 -4.4801 H 0 0 0 0 0 0 -1.0481 3.2541 -4.4556 H 0 0 0 0 0 0 -2.1037 4.2310 -3.4363 H 0 0 0 0 0 0 0.7138 5.4662 -1.1495 H 0 0 0 0 0 0 0.1554 6.2819 -2.5982 H 0 0 0 0 0 0 -1.0128 5.6379 -1.4536 H 0 0 0 0 0 0 -0.1109 1.6350 -2.4132 N 0 3 0 0 0 0 -0.6983 1.6360 -3.2399 H 0 0 0 0 0 0 0.8536 1.5340 -2.6916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 55 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC03969730 > 3_R_55_5_2_4 > 43.3022 > 6.16828e-05 > 1 > 3_R_55_5_2_4 > 3_R_55_5_2_4 > ZINC03969730-2904 $$$$ ZINC03969731 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -5.3082 5.1350 0.5460 C 0 0 0 0 0 0 -5.2923 3.8216 -0.2429 C 0 0 0 0 0 0 -3.9229 3.1690 -0.2273 C 0 0 0 0 0 0 -3.5779 2.2729 0.8046 C 0 0 0 0 0 0 -2.2994 1.6852 0.8339 C 0 0 0 0 0 0 -1.3584 1.9861 -0.1782 C 0 0 0 0 0 0 -1.6982 2.9020 -1.1989 C 0 0 0 0 0 0 -2.9782 3.4860 -1.2242 C 0 0 0 0 0 0 -0.0748 1.3652 -0.1665 N 0 0 0 0 0 0 0.9655 2.0566 0.3778 C 0 0 0 0 0 0 0.8798 3.2192 0.7745 O 0 0 0 0 0 0 2.2708 1.3193 0.4880 C 0 0 0 0 0 0 3.4107 1.9292 1.0553 C 0 0 0 0 0 0 4.6180 1.2119 1.1544 C 0 0 0 0 0 0 4.6877 -0.1142 0.6872 C 0 0 0 0 0 0 3.5523 -0.7249 0.1206 C 0 0 0 0 0 0 2.3392 -0.0129 0.0186 C 0 0 0 0 0 0 1.2278 -0.6370 -0.5570 N 0 0 0 0 0 0 0.1209 0.0398 -0.6405 C 0 0 0 0 0 0 -1.0814 -0.6266 -1.3411 C 0 0 1 0 0 0 -2.0108 -0.3471 -0.8471 H 0 0 0 0 0 0 -1.1602 -0.2219 -2.8289 C 0 0 0 0 0 0 -2.1711 -2.8918 -1.4987 C 0 0 0 0 0 0 -1.9462 -4.3862 -1.2088 C 0 0 0 0 0 0 -3.1968 -5.2619 -1.4295 C 0 0 0 0 0 0 -3.6198 -5.3293 -2.9073 C 0 0 0 0 0 0 -2.9679 -6.6790 -0.8813 C 0 0 0 0 0 0 -5.0400 4.9723 1.5903 H 0 0 0 0 0 0 -4.6019 5.8540 0.1295 H 0 0 0 0 0 0 -6.2980 5.5918 0.5245 H 0 0 0 0 0 0 -5.5946 4.0065 -1.2746 H 0 0 0 0 0 0 -6.0287 3.1319 0.1717 H 0 0 0 0 0 0 -4.2896 2.0544 1.5888 H 0 0 0 0 0 0 -2.0467 1.0227 1.6497 H 0 0 0 0 0 0 -0.9801 3.1763 -1.9596 H 0 0 0 0 0 0 -3.2281 4.1964 -2.0004 H 0 0 0 0 0 0 3.3622 2.9479 1.4168 H 0 0 0 0 0 0 5.4908 1.6802 1.5885 H 0 0 0 0 0 0 5.6168 -0.6616 0.7630 H 0 0 0 0 0 0 3.6277 -1.7420 -0.2365 H 0 0 0 0 0 0 -2.0459 -0.6252 -3.3198 H 0 0 0 0 0 0 -1.2146 0.8603 -2.9482 H 0 0 0 0 0 0 -0.2851 -0.5565 -3.3886 H 0 0 0 0 0 0 -3.0075 -2.5246 -0.9007 H 0 0 0 0 0 0 -2.4426 -2.7542 -2.5455 H 0 0 0 0 0 0 -1.1277 -4.7714 -1.8202 H 0 0 0 0 0 0 -1.6272 -4.5009 -0.1710 H 0 0 0 0 0 0 -4.0261 -4.8330 -0.8636 H 0 0 0 0 0 0 -3.9129 -4.3565 -3.3009 H 0 0 0 0 0 0 -2.8208 -5.7223 -3.5377 H 0 0 0 0 0 0 -4.4813 -5.9873 -3.0343 H 0 0 0 0 0 0 -2.7254 -6.6654 0.1821 H 0 0 0 0 0 0 -3.8610 -7.2954 -0.9961 H 0 0 0 0 0 0 -2.1537 -7.1863 -1.4009 H 0 0 0 0 0 0 -0.9573 -2.1011 -1.1953 N 0 3 0 0 0 0 -0.6897 -2.2766 -0.2356 H 0 0 0 0 0 0 -0.1804 -2.4049 -1.7674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 55 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC03969731 > 20_R_55_19_22_21 > 44.9635 > 9.19935e-05 > 1 > 20_R_55_19_22_21 > 20_R_55_19_22_21 > ZINC03969731-2905 $$$$ ZINC03969732 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.0746 -4.8618 1.2251 C 0 0 0 0 0 0 3.0812 -5.4582 0.2224 C 0 0 0 0 0 0 1.8558 -4.5820 0.0452 C 0 0 0 0 0 0 1.8396 -3.5801 -0.9461 C 0 0 0 0 0 0 0.6992 -2.7737 -1.1191 C 0 0 0 0 0 0 -0.4313 -2.9594 -0.2899 C 0 0 0 0 0 0 -0.4208 -3.9770 0.6901 C 0 0 0 0 0 0 0.7225 -4.7797 0.8597 C 0 0 0 0 0 0 -1.5714 -2.1164 -0.4393 N 0 0 0 0 0 0 -2.6090 -2.5710 -1.1961 C 0 0 0 0 0 0 -2.6560 -3.7016 -1.6820 O 0 0 0 0 0 0 -3.7353 -1.6038 -1.4326 C 0 0 0 0 0 0 -4.8525 -1.9590 -2.2192 C 0 0 0 0 0 0 -5.8888 -1.0300 -2.4317 C 0 0 0 0 0 0 -5.8099 0.2535 -1.8592 C 0 0 0 0 0 0 -4.6967 0.6104 -1.0739 C 0 0 0 0 0 0 -3.6544 -0.3146 -0.8571 C 0 0 0 0 0 0 -2.5637 0.0593 -0.0655 N 0 0 0 0 0 0 -1.6158 -0.8108 0.1203 C 0 0 0 0 0 0 -0.4495 -0.4194 1.0514 C 0 0 2 0 0 0 0.4869 -0.8366 0.6837 H 0 0 0 0 0 0 -0.6900 -0.9169 2.4929 C 0 0 0 0 0 0 0.9698 1.5932 1.5785 C 0 0 0 0 0 0 1.0612 3.1169 1.3841 C 0 0 0 0 0 0 2.3198 3.7531 2.0091 C 0 0 0 0 0 0 3.6173 3.3078 1.3123 C 0 0 0 0 0 0 2.2136 5.2859 1.9965 C 0 0 0 0 0 0 4.4276 -3.8839 0.8977 H 0 0 0 0 0 0 3.6196 -4.7452 2.2090 H 0 0 0 0 0 0 4.9457 -5.5082 1.3377 H 0 0 0 0 0 0 2.7711 -6.4511 0.5522 H 0 0 0 0 0 0 3.5675 -5.6006 -0.7439 H 0 0 0 0 0 0 2.6992 -3.4423 -1.5875 H 0 0 0 0 0 0 0.6985 -2.0293 -1.9028 H 0 0 0 0 0 0 -1.2880 -4.1594 1.3098 H 0 0 0 0 0 0 0.7229 -5.5606 1.6079 H 0 0 0 0 0 0 -4.9176 -2.9441 -2.6623 H 0 0 0 0 0 0 -6.7445 -1.3033 -3.0338 H 0 0 0 0 0 0 -6.6082 0.9639 -2.0226 H 0 0 0 0 0 0 -4.6574 1.5990 -0.6393 H 0 0 0 0 0 0 -0.8444 -1.9955 2.5246 H 0 0 0 0 0 0 0.1584 -0.7133 3.1464 H 0 0 0 0 0 0 -1.5744 -0.4591 2.9394 H 0 0 0 0 0 0 1.0332 1.3590 2.6422 H 0 0 0 0 0 0 1.8144 1.1025 1.0925 H 0 0 0 0 0 0 1.0244 3.3669 0.3220 H 0 0 0 0 0 0 0.1825 3.5829 1.8344 H 0 0 0 0 0 0 2.3805 3.4480 3.0556 H 0 0 0 0 0 0 3.6101 3.5559 0.2500 H 0 0 0 0 0 0 4.4836 3.8054 1.7519 H 0 0 0 0 0 0 3.7944 2.2370 1.4080 H 0 0 0 0 0 0 1.3322 5.6331 2.5374 H 0 0 0 0 0 0 3.0809 5.7454 2.4734 H 0 0 0 0 0 0 2.1552 5.6784 0.9802 H 0 0 0 0 0 0 -0.2905 1.0585 1.0161 N 0 3 0 0 0 0 -1.0917 1.4672 1.4790 H 0 0 0 0 0 0 -0.3514 1.3344 0.0447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 55 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC03969732 > 20_S_55_19_22_21 > 44.8165 > 5.98873e-05 > 1 > 20_S_55_19_22_21 > 20_S_55_19_22_21 > ZINC03969732-2906 $$$$ ZINC03969736 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.7781 3.9675 2.3191 C 0 0 0 0 0 0 -3.1533 4.0304 1.6782 C 0 0 0 0 0 0 -4.0614 4.9297 2.1180 C 0 0 0 0 0 0 -5.4223 5.1843 1.6195 C 0 0 0 0 0 0 -5.7022 5.3585 0.2461 C 0 0 0 0 0 0 -7.0210 5.5891 -0.1908 C 0 0 0 0 0 0 -8.0711 5.6594 0.7435 C 0 0 0 0 0 0 -7.7991 5.5078 2.1161 C 0 0 0 0 0 0 -6.4794 5.2747 2.5503 C 0 0 0 0 0 0 -3.3843 3.0275 0.5451 C 0 0 0 0 0 0 -3.4334 1.6250 1.0048 N 0 0 0 0 0 0 -4.7828 1.1288 1.3398 C 0 0 0 0 0 0 -5.2639 1.4860 2.7661 C 0 0 0 0 0 0 -4.3448 0.9412 3.8807 C 0 0 0 0 0 0 -4.8980 1.2417 5.2820 C 0 0 0 0 0 0 -7.2034 1.2833 4.4100 C 0 0 0 0 0 0 -6.7029 0.9796 2.9880 C 0 0 0 0 0 0 -2.3595 0.7975 1.1101 C 0 0 0 0 0 0 -2.4116 -0.2518 1.7534 O 0 0 0 0 0 0 -1.0847 1.1560 0.4535 C 0 0 0 0 0 0 0.1735 1.3257 0.9721 C 0 0 0 0 0 0 1.1567 1.6012 -0.0247 C 0 0 0 0 0 0 0.6407 1.5996 -1.2947 C 0 0 0 0 0 0 -1.0648 1.2374 -1.2936 S 0 0 0 0 0 0 -1.0030 4.0612 1.5573 H 0 0 0 0 0 0 -1.6278 4.7725 3.0391 H 0 0 0 0 0 0 -1.6329 3.0239 2.8434 H 0 0 0 0 0 0 -3.7664 5.5800 2.9296 H 0 0 0 0 0 0 -4.9041 5.3361 -0.4823 H 0 0 0 0 0 0 -7.2247 5.7259 -1.2436 H 0 0 0 0 0 0 -9.0810 5.8484 0.4067 H 0 0 0 0 0 0 -8.6033 5.5861 2.8334 H 0 0 0 0 0 0 -6.2792 5.1747 3.6065 H 0 0 0 0 0 0 -2.6089 3.1968 -0.1987 H 0 0 0 0 0 0 -4.3030 3.2392 0.0074 H 0 0 0 0 0 0 -5.4945 1.5197 0.6112 H 0 0 0 0 0 0 -4.8298 0.0468 1.1957 H 0 0 0 0 0 0 -5.2855 2.5712 2.8512 H 0 0 0 0 0 0 -4.2089 -0.1349 3.7559 H 0 0 0 0 0 0 -3.3498 1.3803 3.7950 H 0 0 0 0 0 0 -4.8905 2.3179 5.4654 H 0 0 0 0 0 0 -4.2586 0.7882 6.0413 H 0 0 0 0 0 0 -7.2940 2.3619 4.5535 H 0 0 0 0 0 0 -8.1997 0.8621 4.5548 H 0 0 0 0 0 0 -7.3724 1.4440 2.2608 H 0 0 0 0 0 0 -6.7520 -0.0943 2.7977 H 0 0 0 0 0 0 0.4152 1.2632 2.0229 H 0 0 0 0 0 0 2.1955 1.7742 0.2205 H 0 0 0 0 0 0 1.1591 1.7635 -2.2303 H 0 0 0 0 0 0 -6.2770 0.7220 5.4199 N 0 3 0 0 0 0 -6.6218 0.9346 6.3463 H 0 0 0 0 0 0 -6.2501 -0.2828 5.3106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 50 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03969736 > 59.5861 > 9.17501e-05 > 1 > ZINC03969736-2907 $$$$ ZINC03969737 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.3890 -1.3792 0.8470 C 0 0 0 0 0 0 3.7749 -1.0888 -0.5337 C 0 0 0 0 0 0 4.3602 -2.0487 -1.5806 C 0 0 0 0 0 0 2.2318 -1.1759 -0.5303 C 0 0 0 0 0 0 1.5160 -0.1295 0.3486 C 0 0 2 0 0 0 1.8847 -0.2088 1.3739 H 0 0 0 0 0 0 -0.0200 -0.2680 0.3478 C 0 0 2 0 0 0 -0.3870 -0.8691 -0.4861 H 0 0 0 0 0 0 -0.5819 1.1515 0.2932 C 0 0 2 0 0 0 -1.1799 1.2557 -0.6114 H 0 0 0 0 0 0 0.6483 2.0899 0.3582 C 0 0 2 0 0 0 0.8542 2.3607 1.3974 H 0 0 0 0 0 0 0.5973 3.3992 -0.4322 C 0 0 0 0 0 0 -0.6026 3.8640 -1.0236 C 0 0 0 0 0 0 -0.6266 5.0753 -1.7368 C 0 0 0 0 0 0 0.5435 5.8415 -1.8587 C 0 0 0 0 0 0 1.7361 5.4055 -1.2558 C 0 0 0 0 0 0 1.7740 4.1890 -0.5297 C 0 0 0 0 0 0 2.9146 3.7152 0.0901 O 0 0 0 0 0 0 4.0373 4.5881 0.1837 C 0 0 0 0 0 0 -1.4482 1.2207 1.5458 C 0 0 0 0 0 0 -2.0568 2.2475 1.8282 O 0 0 0 0 0 0 -1.4038 0.0745 2.2462 N 0 0 0 0 0 0 -0.5829 -0.8098 1.6566 C 0 0 0 0 0 0 -0.2302 -1.9041 2.0844 O 0 0 0 0 0 0 -2.1044 -0.1639 3.4728 C 0 0 0 0 0 0 -2.1343 0.8166 4.4959 C 0 0 0 0 0 0 -2.8238 0.5752 5.6994 C 0 0 0 0 0 0 -3.4904 -0.6472 5.8989 C 0 0 0 0 0 0 -3.4682 -1.6292 4.8921 C 0 0 0 0 0 0 -2.7813 -1.3904 3.6868 C 0 0 0 0 0 0 4.0917 -2.3617 1.2181 H 0 0 0 0 0 0 5.4794 -1.3742 0.7976 H 0 0 0 0 0 0 4.1091 -0.6409 1.5973 H 0 0 0 0 0 0 4.0791 -0.0844 -0.8307 H 0 0 0 0 0 0 3.9856 -1.8332 -2.5821 H 0 0 0 0 0 0 5.4482 -1.9742 -1.6233 H 0 0 0 0 0 0 4.1155 -3.0879 -1.3540 H 0 0 0 0 0 0 1.9410 -2.1747 -0.1955 H 0 0 0 0 0 0 1.8660 -1.0990 -1.5561 H 0 0 0 0 0 0 -1.5383 3.3338 -0.9279 H 0 0 0 0 0 0 -1.5479 5.4272 -2.1818 H 0 0 0 0 0 0 0.5225 6.7753 -2.4042 H 0 0 0 0 0 0 2.6073 6.0345 -1.3668 H 0 0 0 0 0 0 4.8150 4.1170 0.7850 H 0 0 0 0 0 0 4.4652 4.7963 -0.7981 H 0 0 0 0 0 0 3.7753 5.5300 0.6688 H 0 0 0 0 0 0 -1.6363 1.7679 4.3758 H 0 0 0 0 0 0 -2.8448 1.3303 6.4724 H 0 0 0 0 0 0 -4.0200 -0.8313 6.8232 H 0 0 0 0 0 0 -3.9803 -2.5685 5.0460 H 0 0 0 0 0 0 -2.7832 -2.1660 2.9340 H 0 0 0 0 0 0 1.7694 1.2508 -0.1010 N 0 3 0 0 0 0 1.7857 1.2895 -1.1107 H 0 0 0 0 0 0 2.6438 1.6372 0.2377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 53 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 53 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03969737 > 5_R_53_7_4_6 > 7_S_24_5_9_8 > 9_R_21_11_7_10 > 11_R_53_13_9_12 > 45.6872 > 0.000106664 > 1 > 5_R_53_7_4_6 > 7_S_24_5_9_8 > 9_R_21_11_7_10 > 11_R_53_13_9_12 > 5_R_53_7_4_6 > 7_S_24_5_9_8 > 9_R_21_11_7_10 > 11_R_53_13_9_12 > ZINC03969737-2908 $$$$ ZINC03969742 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.2215 1.9750 -1.8927 C 0 0 0 0 0 0 0.9403 2.3357 -1.1678 C 0 0 0 0 0 0 0.7428 3.6385 -0.6884 C 0 0 0 0 0 0 -0.4324 3.9851 0.0118 C 0 0 0 0 0 0 -1.4618 3.0100 0.2134 C 0 0 0 0 0 0 -1.2167 1.6675 -0.2206 C 0 0 0 0 0 0 -0.0299 1.3549 -0.9173 C 0 0 0 0 0 0 -2.1458 0.4969 0.0697 C 0 0 0 0 0 0 -3.0751 3.4794 0.9731 S 0 0 0 0 0 0 -3.7307 2.3000 1.5497 O 0 0 0 0 0 0 -2.9227 4.6897 1.7886 O 0 0 0 0 0 0 -4.0731 3.9517 -0.3771 N 0 0 0 0 0 0 -3.8904 5.2578 -1.0231 C 0 0 0 0 0 0 -3.0491 5.0964 -2.3032 C 0 0 0 0 0 0 -3.8402 2.7808 -2.5315 C 0 0 0 0 0 0 -4.6816 2.9404 -1.2510 C 0 0 0 0 0 0 -2.9263 3.9438 -4.5041 C 0 0 0 0 0 0 -2.9994 5.2111 -5.3347 C 0 0 0 0 0 0 -1.9379 5.9893 -5.6141 C 0 0 0 0 0 0 -1.9497 7.2309 -6.4065 C 0 0 0 0 0 0 -3.1123 7.7162 -7.0520 C 0 0 0 0 0 0 -3.0737 8.9171 -7.7874 C 0 0 0 0 0 0 -1.8758 9.6479 -7.8851 C 0 0 0 0 0 0 -0.7149 9.1752 -7.2470 C 0 0 0 0 0 0 -0.7535 7.9745 -6.5124 C 0 0 0 0 0 0 -0.4852 5.4039 0.5616 C 0 0 0 0 0 0 2.9765 1.6455 -1.1778 H 0 0 0 0 0 0 2.0561 1.1683 -2.6077 H 0 0 0 0 0 0 2.6206 2.8310 -2.4378 H 0 0 0 0 0 0 1.5242 4.3719 -0.8355 H 0 0 0 0 0 0 0.1601 0.3399 -1.2397 H 0 0 0 0 0 0 -2.2347 0.3422 1.1460 H 0 0 0 0 0 0 -3.1373 0.6399 -0.3479 H 0 0 0 0 0 0 -1.7604 -0.4358 -0.3436 H 0 0 0 0 0 0 -4.8718 5.6724 -1.2594 H 0 0 0 0 0 0 -3.4437 5.9680 -0.3279 H 0 0 0 0 0 0 -2.0279 4.8033 -2.0595 H 0 0 0 0 0 0 -2.9784 6.0680 -2.7947 H 0 0 0 0 0 0 -2.8670 2.3470 -2.3012 H 0 0 0 0 0 0 -4.3403 2.0768 -3.1991 H 0 0 0 0 0 0 -4.7976 1.9967 -0.7185 H 0 0 0 0 0 0 -5.6976 3.2547 -1.4957 H 0 0 0 0 0 0 -1.8855 3.6714 -4.3148 H 0 0 0 0 0 0 -3.3589 3.1365 -5.0980 H 0 0 0 0 0 0 -3.9777 5.4758 -5.7090 H 0 0 0 0 0 0 -0.9679 5.6963 -5.2353 H 0 0 0 0 0 0 -4.0490 7.1839 -7.0088 H 0 0 0 0 0 0 -3.9638 9.2797 -8.2821 H 0 0 0 0 0 0 -1.8461 10.5685 -8.4514 H 0 0 0 0 0 0 0.2068 9.7349 -7.3238 H 0 0 0 0 0 0 0.1518 7.6317 -6.0323 H 0 0 0 0 0 0 -1.3336 5.9649 0.1832 H 0 0 0 0 0 0 -0.5308 5.3863 1.6515 H 0 0 0 0 0 0 0.4093 5.9705 0.3012 H 0 0 0 0 0 0 -3.6580 4.0888 -3.2188 N 0 3 0 0 0 0 -4.5859 4.4235 -3.4368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 55 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03969742 > 38.6448 > 6.52713e-05 > 1 > ZINC03969742-2909 $$$$ ZINC03969754 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.3527 1.9784 -1.0529 C 0 0 0 0 0 0 -1.0224 1.5490 -0.5277 C 0 0 0 0 0 0 -1.1668 0.1388 -0.6187 O 0 0 0 0 0 0 -0.8288 -0.6719 0.3997 C 0 0 0 0 0 0 -0.4554 -0.2328 1.4941 O 0 0 0 0 0 0 -1.0013 -2.1127 0.1141 C 0 0 0 0 0 0 -1.0611 -2.7196 -1.1993 C 0 0 0 0 0 0 -1.2765 -4.0691 -1.1435 C 0 0 0 0 0 0 -1.3650 -4.6538 0.4801 S 0 0 0 0 0 0 -1.1185 -3.0457 1.1383 C 0 0 0 0 0 0 -1.0508 -2.7807 2.4753 N 0 0 0 0 0 0 -1.2344 -3.5951 3.5269 C 0 0 0 0 0 0 -1.5437 -4.7850 3.4758 O 0 0 0 0 0 0 -1.0525 -2.9891 4.9134 C 0 0 0 0 0 0 -2.7846 -3.8328 6.4868 C 0 0 0 0 0 0 -3.1945 -5.0428 7.3446 C 0 0 0 0 0 0 -2.1524 -5.3278 8.4358 C 0 0 0 0 0 0 -0.7601 -5.4955 7.8098 C 0 0 0 0 0 0 -0.3877 -4.2809 6.9405 C 0 0 0 0 0 0 -0.8922 -1.9956 -2.4591 C 0 0 0 0 0 0 -1.9974 -1.7926 -3.3109 C 0 0 0 0 0 0 -1.8374 -1.0958 -4.5246 C 0 0 0 0 0 0 -0.5698 -0.6055 -4.8938 C 0 0 0 0 0 0 0.5386 -0.8151 -4.0508 C 0 0 0 0 0 0 0.3781 -1.5113 -2.8369 C 0 0 0 0 0 0 1.1581 1.5521 -0.4547 H 0 0 0 0 0 0 0.4930 1.6571 -2.0856 H 0 0 0 0 0 0 0.4560 3.0632 -1.0255 H 0 0 0 0 0 0 -1.8014 2.0073 -1.1372 H 0 0 0 0 0 0 -1.1780 1.9046 0.4920 H 0 0 0 0 0 0 -1.3651 -4.7580 -1.9724 H 0 0 0 0 0 0 -0.8104 -1.8153 2.6752 H 0 0 0 0 0 0 -0.0072 -2.6937 5.0187 H 0 0 0 0 0 0 -1.6565 -2.0861 5.0185 H 0 0 0 0 0 0 -2.8060 -2.9230 7.0897 H 0 0 0 0 0 0 -3.5113 -3.6979 5.6832 H 0 0 0 0 0 0 -3.3165 -5.9242 6.7117 H 0 0 0 0 0 0 -4.1696 -4.8633 7.8012 H 0 0 0 0 0 0 -2.4258 -6.2271 8.9914 H 0 0 0 0 0 0 -2.1399 -4.5134 9.1628 H 0 0 0 0 0 0 -0.7353 -6.4062 7.2081 H 0 0 0 0 0 0 -0.0152 -5.6342 8.5957 H 0 0 0 0 0 0 0.5738 -4.4677 6.4586 H 0 0 0 0 0 0 -0.2625 -3.3953 7.5665 H 0 0 0 0 0 0 -2.9718 -2.1665 -3.0313 H 0 0 0 0 0 0 -2.6868 -0.9387 -5.1741 H 0 0 0 0 0 0 -0.4471 -0.0732 -5.8266 H 0 0 0 0 0 0 1.5122 -0.4446 -4.3380 H 0 0 0 0 0 0 1.2323 -1.6732 -2.1957 H 0 0 0 0 0 0 -1.4271 -4.0211 5.9107 N 0 3 0 0 0 0 -1.4844 -4.8459 5.3121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03969754 > 25.3962 > 0.000100201 > 1 > ZINC03969754-2910 $$$$ ZINC03969761 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.3965 4.6351 4.6789 C 0 0 0 0 0 0 -3.6186 3.4059 4.0007 O 0 0 0 0 0 0 -2.6595 2.9681 3.1176 C 0 0 0 0 0 0 -2.7798 1.6401 2.6582 C 0 0 0 0 0 0 -1.8506 1.1074 1.7437 C 0 0 0 0 0 0 -0.8018 1.9170 1.2704 C 0 0 0 0 0 0 -0.6570 3.2402 1.7288 C 0 0 0 0 0 0 -1.5845 3.7666 2.6505 C 0 0 0 0 0 0 0.3368 1.2679 0.0492 S 0 0 0 0 0 0 0.3813 -0.1934 0.1803 O 0 0 0 0 0 0 1.5584 2.0816 0.0687 O 0 0 0 0 0 0 -0.4589 1.6066 -1.4554 N 0 0 0 0 0 0 -1.5722 0.7563 -1.9103 C 0 0 0 0 0 0 -2.9211 1.4735 -1.7160 C 0 0 0 0 0 0 -1.8107 3.6510 -1.7978 C 0 0 0 0 0 0 -0.4443 2.9724 -2.0042 C 0 0 0 0 0 0 -4.2216 3.5113 -2.3034 C 0 0 0 0 0 0 -5.2656 2.7925 -3.1369 C 0 0 0 0 0 0 -6.3509 2.1851 -2.6233 C 0 0 0 0 0 0 -7.3907 1.4679 -3.3812 C 0 0 0 0 0 0 -7.4017 1.4053 -4.7953 C 0 0 0 0 0 0 -8.4123 0.6945 -5.4721 C 0 0 0 0 0 0 -9.4215 0.0369 -4.7455 C 0 0 0 0 0 0 -9.4197 0.0920 -3.3401 C 0 0 0 0 0 0 -8.4097 0.8030 -2.6639 C 0 0 0 0 0 0 -2.4425 4.6343 5.2085 H 0 0 0 0 0 0 -3.4276 5.4813 3.9917 H 0 0 0 0 0 0 -4.1826 4.7846 5.4193 H 0 0 0 0 0 0 -3.5857 1.0220 3.0294 H 0 0 0 0 0 0 -1.9339 0.0828 1.4096 H 0 0 0 0 0 0 0.1696 3.8426 1.3790 H 0 0 0 0 0 0 -1.4490 4.7830 2.9900 H 0 0 0 0 0 0 -1.4147 0.5055 -2.9607 H 0 0 0 0 0 0 -1.5656 -0.1958 -1.3757 H 0 0 0 0 0 0 -3.1550 1.5716 -0.6553 H 0 0 0 0 0 0 -3.7074 0.8501 -2.1449 H 0 0 0 0 0 0 -1.9885 3.8379 -0.7374 H 0 0 0 0 0 0 -1.7974 4.6275 -2.2855 H 0 0 0 0 0 0 0.3489 3.5598 -1.5372 H 0 0 0 0 0 0 -0.1903 2.9220 -3.0643 H 0 0 0 0 0 0 -4.5573 3.6039 -1.2681 H 0 0 0 0 0 0 -4.1317 4.5259 -2.6963 H 0 0 0 0 0 0 -5.0974 2.7869 -4.2041 H 0 0 0 0 0 0 -6.5019 2.2136 -1.5526 H 0 0 0 0 0 0 -6.6519 1.9007 -5.3910 H 0 0 0 0 0 0 -8.4180 0.6546 -6.5523 H 0 0 0 0 0 0 -10.1982 -0.5068 -5.2654 H 0 0 0 0 0 0 -10.1963 -0.4109 -2.7811 H 0 0 0 0 0 0 -8.4310 0.8316 -1.5839 H 0 0 0 0 0 0 -2.9081 2.8180 -2.3567 N 0 3 0 0 0 0 -2.6850 2.6716 -3.3313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03969761 > 18.3134 > 8.21648e-05 > 1 > ZINC03969761-2911 $$$$ ZINC03969767 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.1579 -1.4998 4.2181 C 0 0 0 0 0 0 -1.0165 -1.6586 2.9698 C 0 0 0 0 0 0 -1.9949 -0.9249 2.8284 O 0 0 0 0 0 0 -0.5925 -2.6232 1.9645 C 0 0 0 0 0 0 -0.0520 -3.8674 2.2483 C 0 0 0 0 0 0 0.1867 -4.5857 1.1126 O 0 0 0 0 0 0 -0.2575 -3.8321 0.0561 C 0 0 0 0 0 0 -0.7567 -2.5865 0.5230 C 0 0 0 0 0 0 -1.2594 -1.6945 -0.4762 C 0 0 0 0 0 0 -1.2815 -2.0869 -1.8412 C 0 0 0 0 0 0 -0.7770 -3.3373 -2.2485 C 0 0 0 0 0 0 -0.2509 -4.2165 -1.2906 C 0 0 0 0 0 0 -1.8115 -1.2538 -2.7812 O 0 0 0 0 0 0 -1.7530 -0.2963 -0.1055 C 0 0 0 0 0 0 -3.5686 1.1018 0.7909 C 0 0 0 0 0 0 -4.1401 -0.9573 -0.4273 C 0 0 0 0 0 0 0.2546 -4.5977 3.5220 C 0 0 0 0 0 0 -1.2944 -4.8903 4.4174 S 0 0 0 0 0 0 -0.6767 -5.8540 5.8244 C 0 0 0 0 0 0 -1.8260 -6.1578 6.7636 C 0 0 0 0 0 0 -2.0785 -5.3217 7.8720 C 0 0 0 0 0 0 -3.1488 -5.6056 8.7427 C 0 0 0 0 0 0 -3.9721 -6.7234 8.5066 C 0 0 0 0 0 0 -3.7267 -7.5566 7.3982 C 0 0 0 0 0 0 -2.6564 -7.2738 6.5272 C 0 0 0 0 0 0 0.8919 -1.6921 3.9987 H 0 0 0 0 0 0 -0.2415 -0.4833 4.6026 H 0 0 0 0 0 0 -0.4911 -2.1815 5.0001 H 0 0 0 0 0 0 -0.7882 -3.6384 -3.2879 H 0 0 0 0 0 0 0.1413 -5.1827 -1.5747 H 0 0 0 0 0 0 -1.6807 -1.5441 -3.6763 H 0 0 0 0 0 0 -1.6818 0.3739 -0.9632 H 0 0 0 0 0 0 -1.0664 0.1260 0.6290 H 0 0 0 0 0 0 -4.5410 1.0873 1.2855 H 0 0 0 0 0 0 -2.8598 1.5576 1.4843 H 0 0 0 0 0 0 -3.6437 1.7416 -0.0900 H 0 0 0 0 0 0 -4.1848 -0.5066 -1.4201 H 0 0 0 0 0 0 -3.9052 -2.0155 -0.5471 H 0 0 0 0 0 0 -5.1357 -0.9022 0.0150 H 0 0 0 0 0 0 0.7239 -5.5594 3.3082 H 0 0 0 0 0 0 0.9536 -4.0383 4.1429 H 0 0 0 0 0 0 -0.2275 -6.7832 5.4715 H 0 0 0 0 0 0 0.0989 -5.2948 6.3490 H 0 0 0 0 0 0 -1.4540 -4.4607 8.0605 H 0 0 0 0 0 0 -3.3391 -4.9669 9.5933 H 0 0 0 0 0 0 -4.7922 -6.9419 9.1756 H 0 0 0 0 0 0 -4.3600 -8.4132 7.2168 H 0 0 0 0 0 0 -2.4773 -7.9154 5.6765 H 0 0 0 0 0 0 -3.1411 -0.2686 0.4267 N 0 3 0 0 0 0 -3.0820 -0.7706 1.3108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 49 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 49 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03969767 > -3.99267 > 5.74565e-05 > 1 > ZINC03969767-2912 $$$$ ZINC03969768 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.7313 3.2202 -1.9995 C 0 0 0 0 0 0 1.4023 2.8553 -1.3500 C 0 0 0 0 0 0 1.3908 1.9727 -0.4950 O 0 0 0 0 0 0 0.2256 3.6243 -1.7351 C 0 0 0 0 0 0 -0.0612 3.9982 -3.0382 C 0 0 0 0 0 0 -1.2653 4.6330 -3.1294 O 0 0 0 0 0 0 -1.8171 4.6342 -1.8743 C 0 0 0 0 0 0 -0.9264 4.0264 -0.9474 C 0 0 0 0 0 0 -1.3810 3.9771 0.4093 C 0 0 0 0 0 0 -2.6742 4.4476 0.7557 C 0 0 0 0 0 0 -3.5193 5.0320 -0.2066 C 0 0 0 0 0 0 -3.0796 5.1385 -1.5342 C 0 0 0 0 0 0 -3.1184 4.3095 2.0400 O 0 0 0 0 0 0 -0.5073 3.4449 1.5379 C 0 0 0 0 0 0 -1.0977 1.0433 1.2553 C 0 0 0 0 0 0 -0.5480 1.9295 3.4846 C 0 0 0 0 0 0 0.6376 3.7973 -4.3500 C 0 0 0 0 0 0 0.6831 2.0243 -4.7338 S 0 0 0 0 0 0 1.8075 1.8185 -6.0792 C 0 0 0 0 0 0 1.9627 2.8221 -7.0587 C 0 0 0 0 0 0 2.8706 2.6343 -8.1197 C 0 0 0 0 0 0 3.6210 1.4453 -8.2050 C 0 0 0 0 0 0 3.4605 0.4405 -7.2311 C 0 0 0 0 0 0 2.5527 0.6267 -6.1702 C 0 0 0 0 0 0 2.7685 4.2802 -2.2487 H 0 0 0 0 0 0 3.5523 3.0041 -1.3159 H 0 0 0 0 0 0 2.8866 2.6339 -2.9049 H 0 0 0 0 0 0 -4.5046 5.3985 0.0510 H 0 0 0 0 0 0 -3.7044 5.5820 -2.2965 H 0 0 0 0 0 0 -3.9232 4.7895 2.2094 H 0 0 0 0 0 0 -0.4738 4.2333 2.2923 H 0 0 0 0 0 0 0.5305 3.3008 1.2600 H 0 0 0 0 0 0 -1.7046 0.2431 1.6807 H 0 0 0 0 0 0 -0.0881 0.6545 1.1184 H 0 0 0 0 0 0 -1.5081 1.2716 0.2707 H 0 0 0 0 0 0 0.5136 1.6827 3.4246 H 0 0 0 0 0 0 -0.6619 2.7826 4.1554 H 0 0 0 0 0 0 -1.0674 1.0851 3.9402 H 0 0 0 0 0 0 0.1093 4.3193 -5.1489 H 0 0 0 0 0 0 1.6483 4.2031 -4.3236 H 0 0 0 0 0 0 1.3857 3.7328 -7.0188 H 0 0 0 0 0 0 2.9881 3.3998 -8.8734 H 0 0 0 0 0 0 4.3150 1.3008 -9.0214 H 0 0 0 0 0 0 4.0314 -0.4745 -7.3001 H 0 0 0 0 0 0 2.4294 -0.1474 -5.4269 H 0 0 0 0 0 0 -1.1022 2.2301 2.1450 N 0 3 0 0 0 0 -2.0706 2.5079 2.2800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 46 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 46 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03969768 > -3.01214 > 0.000109235 > 1 > ZINC03969768-2913 $$$$ ZINC03969804 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.5027 -4.3541 -2.9559 C 0 0 0 0 0 0 -3.1089 -4.0556 -3.4710 C 0 0 0 0 0 0 -2.9149 -3.0413 -4.4331 C 0 0 0 0 0 0 -1.6236 -2.7812 -4.9332 C 0 0 0 0 0 0 -0.5301 -3.5338 -4.4626 C 0 0 0 0 0 0 -0.7186 -4.5588 -3.5153 C 0 0 0 0 0 0 -2.0109 -4.8172 -3.0167 C 0 0 0 0 0 0 1.1197 -3.1669 -5.0558 S 0 0 0 0 0 0 1.0125 -2.4952 -6.3567 O 0 0 0 0 0 0 1.9612 -4.3551 -4.8691 O 0 0 0 0 0 0 1.6913 -1.9755 -3.9308 N 0 0 0 0 0 0 2.1525 -2.3867 -2.5950 C 0 0 0 0 0 0 1.0934 -2.0493 -1.5296 C 0 0 0 0 0 0 0.1829 -0.2771 -2.9432 C 0 0 0 0 0 0 1.2252 -0.5831 -4.0346 C 0 0 0 0 0 0 -0.1994 -0.2225 -0.4828 C 0 0 0 0 0 0 -0.2267 1.2973 -0.2402 C 0 0 0 0 0 0 -1.0860 1.6905 0.9711 C 0 0 0 0 0 0 -1.0904 3.1909 1.1754 C 0 0 0 0 0 0 -0.1092 3.7985 1.9875 C 0 0 0 0 0 0 -0.1071 5.1953 2.1672 C 0 0 0 0 0 0 -1.0842 5.9890 1.5365 C 0 0 0 0 0 0 -2.0652 5.3856 0.7266 C 0 0 0 0 0 0 -2.0690 3.9890 0.5455 C 0 0 0 0 0 0 -4.9843 -5.1010 -3.5884 H 0 0 0 0 0 0 -4.4722 -4.7412 -1.9368 H 0 0 0 0 0 0 -5.1238 -3.4577 -2.9565 H 0 0 0 0 0 0 -3.7584 -2.4764 -4.8064 H 0 0 0 0 0 0 -1.4691 -2.0200 -5.6851 H 0 0 0 0 0 0 0.1246 -5.1507 -3.1881 H 0 0 0 0 0 0 -2.1604 -5.6159 -2.3027 H 0 0 0 0 0 0 3.0960 -1.8825 -2.3793 H 0 0 0 0 0 0 2.3788 -3.4549 -2.5843 H 0 0 0 0 0 0 1.5005 -2.2872 -0.5451 H 0 0 0 0 0 0 0.2083 -2.6745 -1.6563 H 0 0 0 0 0 0 -0.7391 -0.8298 -3.1288 H 0 0 0 0 0 0 -0.0764 0.7799 -3.0056 H 0 0 0 0 0 0 2.0858 0.0823 -3.9476 H 0 0 0 0 0 0 0.8066 -0.3967 -5.0257 H 0 0 0 0 0 0 0.1341 -0.7012 0.4402 H 0 0 0 0 0 0 -1.2065 -0.5994 -0.6740 H 0 0 0 0 0 0 0.7875 1.6685 -0.0828 H 0 0 0 0 0 0 -0.6156 1.8226 -1.1128 H 0 0 0 0 0 0 -2.1143 1.3485 0.8417 H 0 0 0 0 0 0 -0.7166 1.2119 1.8797 H 0 0 0 0 0 0 0.6441 3.2027 2.4822 H 0 0 0 0 0 0 0.6410 5.6610 2.7934 H 0 0 0 0 0 0 -1.0845 7.0606 1.6787 H 0 0 0 0 0 0 -2.8176 5.9972 0.2488 H 0 0 0 0 0 0 -2.8314 3.5404 -0.0748 H 0 0 0 0 0 0 0.7119 -0.6128 -1.5923 N 0 3 0 0 0 0 1.5696 -0.0907 -1.4747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 51 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03969804 > 17.9775 > 8.63575e-05 > 1 > ZINC03969804-2914 $$$$ ZINC03969808 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.7850 5.4020 0.4305 C 0 0 0 0 0 0 2.1306 3.9198 0.2795 C 0 0 0 0 0 0 0.9178 3.1857 0.1846 O 0 0 0 0 0 0 0.9834 1.8156 0.0721 C 0 0 0 0 0 0 -0.2427 1.1238 0.0433 C 0 0 0 0 0 0 -0.2800 -0.2782 -0.0718 C 0 0 0 0 0 0 0.9214 -1.0111 -0.1691 C 0 0 0 0 0 0 2.1559 -0.3284 -0.1321 C 0 0 0 0 0 0 2.1878 1.0750 -0.0137 C 0 0 0 0 0 0 0.8874 -2.5201 -0.3189 C 0 0 0 0 0 0 0.0291 -2.5375 -2.6558 C 0 0 0 0 0 0 0.4002 -2.8665 -4.1132 C 0 0 0 0 0 0 0.7960 -4.2787 -4.2414 N 0 0 0 0 0 0 1.8310 -4.7297 -3.2973 C 0 0 0 0 0 0 1.4358 -4.3739 -1.8528 C 0 0 0 0 0 0 -0.3029 -5.4264 -4.9394 S 0 0 0 0 0 0 -0.9927 -4.7320 -6.0333 O 0 0 0 0 0 0 0.4670 -6.6548 -5.1700 O 0 0 0 0 0 0 -1.4770 -5.7249 -3.6200 C 0 0 0 0 0 0 -1.2352 -6.7556 -2.6911 C 0 0 0 0 0 0 -2.1361 -6.9596 -1.6271 C 0 0 0 0 0 0 -3.2767 -6.1380 -1.4995 C 0 0 0 0 0 0 -3.5216 -5.1185 -2.4443 C 0 0 0 0 0 0 -2.6224 -4.9129 -3.5093 C 0 0 0 0 0 0 -4.2604 -6.3774 -0.3716 C 0 0 0 0 0 0 2.6873 6.0088 0.5077 H 0 0 0 0 0 0 1.2132 5.7601 -0.4259 H 0 0 0 0 0 0 1.1883 5.5750 1.3265 H 0 0 0 0 0 0 2.7107 3.5894 1.1426 H 0 0 0 0 0 0 2.7356 3.7747 -0.6168 H 0 0 0 0 0 0 -1.1642 1.6849 0.1183 H 0 0 0 0 0 0 -1.2412 -0.7731 -0.0803 H 0 0 0 0 0 0 3.0934 -0.8641 -0.1830 H 0 0 0 0 0 0 3.1495 1.5662 0.0144 H 0 0 0 0 0 0 1.6592 -2.9370 0.3313 H 0 0 0 0 0 0 -0.0648 -2.9178 0.0388 H 0 0 0 0 0 0 -0.8953 -3.0407 -2.3703 H 0 0 0 0 0 0 -0.1704 -1.4670 -2.5897 H 0 0 0 0 0 0 1.2247 -2.2382 -4.4547 H 0 0 0 0 0 0 -0.4357 -2.6449 -4.7800 H 0 0 0 0 0 0 2.7795 -4.2626 -3.5679 H 0 0 0 0 0 0 1.9920 -5.8052 -3.3964 H 0 0 0 0 0 0 2.2588 -4.6398 -1.1868 H 0 0 0 0 0 0 0.5770 -4.9658 -1.5333 H 0 0 0 0 0 0 -0.3701 -7.3932 -2.8080 H 0 0 0 0 0 0 -1.9619 -7.7622 -0.9231 H 0 0 0 0 0 0 -4.4109 -4.5074 -2.3678 H 0 0 0 0 0 0 -2.8128 -4.1475 -4.2486 H 0 0 0 0 0 0 -5.0254 -7.0885 -0.6859 H 0 0 0 0 0 0 -3.7606 -6.7837 0.5084 H 0 0 0 0 0 0 -4.7574 -5.4520 -0.0787 H 0 0 0 0 0 0 1.1258 -2.9259 -1.7267 N 0 3 0 0 0 0 1.9465 -2.4211 -2.0303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03969808 > 7.17211 > 9.46228e-05 > 1 > ZINC03969808-2915 $$$$ ZINC03969810 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.6845 -7.0239 0.4611 C 0 0 0 0 0 0 3.5313 -6.3255 0.0595 C 0 0 0 0 0 0 3.5890 -4.9367 -0.1649 C 0 0 0 0 0 0 4.8060 -4.2346 0.0060 C 0 0 0 0 0 0 5.9569 -4.9444 0.4187 C 0 0 0 0 0 0 5.8962 -6.3330 0.6427 C 0 0 0 0 0 0 4.8961 -2.7293 -0.2399 C 0 0 2 0 0 0 5.7698 -2.3820 0.3164 H 0 0 0 0 0 0 3.7023 -1.9520 0.3825 C 0 0 0 0 0 0 3.8082 -0.4264 0.2557 C 0 0 0 0 0 0 4.6067 0.0308 -0.5659 O 0 0 0 0 0 0 2.9264 0.4160 1.1062 C 0 0 0 0 0 0 1.9122 -0.1389 1.9244 C 0 0 0 0 0 0 1.0978 0.6971 2.7134 C 0 0 0 0 0 0 1.2803 2.0916 2.6971 C 0 0 0 0 0 0 2.2739 2.6581 1.8592 C 0 0 0 0 0 0 3.0932 1.8194 1.0812 C 0 0 0 0 0 0 2.4647 4.0184 1.7935 O 0 0 0 0 0 0 1.3924 4.7911 2.3248 C 0 0 0 0 0 0 0.9560 4.2065 3.6776 C 0 0 0 0 0 0 0.4787 2.8780 3.4907 O 0 0 0 0 0 0 4.1136 -2.8442 -2.6405 C 0 0 0 0 0 0 4.3569 -2.2329 -4.0314 C 0 0 0 0 0 0 5.7600 -2.5808 -4.5488 C 0 0 0 0 0 0 6.8247 -2.1694 -3.5218 C 0 0 0 0 0 0 6.5270 -2.7761 -2.1389 C 0 0 0 0 0 0 4.6379 -8.0901 0.6377 H 0 0 0 0 0 0 2.6004 -6.8610 -0.0704 H 0 0 0 0 0 0 2.6833 -4.4327 -0.4687 H 0 0 0 0 0 0 6.8992 -4.4380 0.5749 H 0 0 0 0 0 0 6.7779 -6.8729 0.9611 H 0 0 0 0 0 0 3.6506 -2.1990 1.4435 H 0 0 0 0 0 0 2.7536 -2.2591 -0.0551 H 0 0 0 0 0 0 1.7323 -1.2025 1.9700 H 0 0 0 0 0 0 0.3296 0.2720 3.3438 H 0 0 0 0 0 0 3.8507 2.2741 0.4578 H 0 0 0 0 0 0 1.7255 5.8220 2.4460 H 0 0 0 0 0 0 0.5590 4.8018 1.6207 H 0 0 0 0 0 0 1.7859 4.2062 4.3859 H 0 0 0 0 0 0 0.1598 4.8102 4.1137 H 0 0 0 0 0 0 4.1099 -3.9331 -2.7173 H 0 0 0 0 0 0 3.1240 -2.5481 -2.2917 H 0 0 0 0 0 0 4.2357 -1.1486 -3.9915 H 0 0 0 0 0 0 3.6046 -2.5947 -4.7349 H 0 0 0 0 0 0 5.9444 -2.0838 -5.5031 H 0 0 0 0 0 0 5.8284 -3.6525 -4.7456 H 0 0 0 0 0 0 6.8682 -1.0807 -3.4517 H 0 0 0 0 0 0 7.8108 -2.4885 -3.8646 H 0 0 0 0 0 0 7.2754 -2.4232 -1.4275 H 0 0 0 0 0 0 6.6216 -3.8629 -2.1832 H 0 0 0 0 0 0 5.1613 -2.4027 -1.6782 N 0 3 0 0 0 0 5.1477 -1.3853 -1.6941 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 51 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03969810 > 7_S_51_4_9_8 > 41.8868 > 0.000113899 > 1 > 7_S_51_4_9_8 > 7_S_51_4_9_8 > ZINC03969810-2916 $$$$ ZINC03969813 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.8900 0.3183 -3.4448 C 0 0 0 0 0 0 -6.8299 1.2777 -3.9480 C 0 0 0 0 0 0 -6.6993 1.5161 -5.3305 C 0 0 0 0 0 0 -5.7298 2.4196 -5.8039 C 0 0 0 0 0 0 -4.8823 3.0842 -4.8978 C 0 0 0 0 0 0 -5.0024 2.8428 -3.5119 C 0 0 0 0 0 0 -5.9841 1.9446 -3.0392 C 0 0 0 0 0 0 -4.0722 3.5381 -2.5383 C 0 0 0 0 0 0 -1.7041 3.7407 -1.8703 C 0 0 0 0 0 0 -0.3024 3.1246 -2.0280 C 0 0 0 0 0 0 -0.2965 1.7318 -1.5530 N 0 0 0 0 0 0 -1.3425 0.8672 -2.1251 C 0 0 0 0 0 0 -2.7296 1.5190 -1.9776 C 0 0 0 0 0 0 0.4171 1.3396 -0.0203 S 0 0 0 0 0 0 0.5126 -0.1239 0.0358 O 0 0 0 0 0 0 1.6007 2.1964 0.1212 O 0 0 0 0 0 0 -0.8209 1.8770 1.1574 C 0 0 0 0 0 0 -0.7572 3.1760 1.6963 C 0 0 0 0 0 0 -1.7616 3.6160 2.5819 C 0 0 0 0 0 0 -2.8327 2.7549 2.9321 C 0 0 0 0 0 0 -2.8718 1.4519 2.3938 C 0 0 0 0 0 0 -1.8656 1.0052 1.5153 C 0 0 0 0 0 0 -3.8629 3.1078 3.7720 O 0 0 0 0 0 0 -3.7304 4.3005 4.5337 C 0 0 0 0 0 0 -8.8426 0.8365 -3.3285 H 0 0 0 0 0 0 -8.0351 -0.5036 -4.1472 H 0 0 0 0 0 0 -7.6141 -0.1109 -2.4813 H 0 0 0 0 0 0 -7.3510 1.0153 -6.0340 H 0 0 0 0 0 0 -5.6466 2.6054 -6.8662 H 0 0 0 0 0 0 -4.1545 3.7832 -5.2856 H 0 0 0 0 0 0 -6.1018 1.7623 -1.9797 H 0 0 0 0 0 0 -4.5004 3.5389 -1.5337 H 0 0 0 0 0 0 -3.9935 4.5839 -2.8416 H 0 0 0 0 0 0 -1.9513 3.8637 -0.8146 H 0 0 0 0 0 0 -1.7007 4.7416 -2.3061 H 0 0 0 0 0 0 0.4386 3.7137 -1.4836 H 0 0 0 0 0 0 0.0154 3.1406 -3.0720 H 0 0 0 0 0 0 -1.1108 0.6853 -3.1760 H 0 0 0 0 0 0 -1.3283 -0.1140 -1.6461 H 0 0 0 0 0 0 -3.0367 1.5414 -0.9316 H 0 0 0 0 0 0 -3.4561 0.8926 -2.4972 H 0 0 0 0 0 0 0.0663 3.8261 1.4358 H 0 0 0 0 0 0 -1.6876 4.6153 2.9851 H 0 0 0 0 0 0 -3.6751 0.7856 2.6766 H 0 0 0 0 0 0 -1.8873 -0.0009 1.1211 H 0 0 0 0 0 0 -3.7489 5.1852 3.8963 H 0 0 0 0 0 0 -4.5671 4.3788 5.2280 H 0 0 0 0 0 0 -2.8128 4.2995 5.1240 H 0 0 0 0 0 0 -2.7326 2.8992 -2.5356 N 0 3 0 0 0 0 -2.4635 2.8128 -3.5056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03969813 > 6.06593 > 0.000104625 > 1 > ZINC03969813-2917 $$$$ ZINC03969816 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.2457 4.6209 5.8569 C 0 0 0 0 0 0 -3.1736 4.4853 4.7745 C 0 0 0 0 0 0 -3.3805 3.2558 4.0919 O 0 0 0 0 0 0 -2.4511 2.8609 3.1580 C 0 0 0 0 0 0 -2.5510 1.5351 2.6875 C 0 0 0 0 0 0 -1.6513 1.0438 1.7217 C 0 0 0 0 0 0 -0.6538 1.8929 1.2085 C 0 0 0 0 0 0 -0.5286 3.2143 1.6775 C 0 0 0 0 0 0 -1.4259 3.6992 2.6504 C 0 0 0 0 0 0 0.4403 1.2974 -0.0785 S 0 0 0 0 0 0 0.5395 -0.1630 0.0295 O 0 0 0 0 0 0 1.6335 2.1519 -0.1110 O 0 0 0 0 0 0 -0.4441 1.6281 -1.5348 N 0 0 0 0 0 0 -1.5501 0.7464 -1.9451 C 0 0 0 0 0 0 -2.9102 1.4127 -1.6676 C 0 0 0 0 0 0 -1.8765 3.6303 -1.7746 C 0 0 0 0 0 0 -0.5029 2.9995 -2.0654 C 0 0 0 0 0 0 -4.3060 3.4140 -2.1574 C 0 0 0 0 0 0 -5.3442 2.6874 -2.9897 C 0 0 0 0 0 0 -5.3814 2.8700 -4.3898 C 0 0 0 0 0 0 -6.3314 2.1789 -5.1661 C 0 0 0 0 0 0 -7.2481 1.3077 -4.5482 C 0 0 0 0 0 0 -7.2208 1.1309 -3.1521 C 0 0 0 0 0 0 -6.2728 1.8204 -2.3723 C 0 0 0 0 0 0 -5.2458 4.6140 5.4231 H 0 0 0 0 0 0 -4.1854 3.7992 6.5711 H 0 0 0 0 0 0 -4.1273 5.5525 6.4106 H 0 0 0 0 0 0 -2.1841 4.5069 5.2346 H 0 0 0 0 0 0 -3.2469 5.3237 4.0805 H 0 0 0 0 0 0 -3.3174 0.8868 3.0896 H 0 0 0 0 0 0 -1.7182 0.0211 1.3783 H 0 0 0 0 0 0 0.2603 3.8474 1.2962 H 0 0 0 0 0 0 -1.3056 4.7151 2.9970 H 0 0 0 0 0 0 -1.4408 0.5180 -3.0067 H 0 0 0 0 0 0 -1.4822 -0.2134 -1.4288 H 0 0 0 0 0 0 -3.0946 1.4820 -0.5952 H 0 0 0 0 0 0 -3.6929 0.7695 -2.0725 H 0 0 0 0 0 0 -2.0008 3.7997 -0.7039 H 0 0 0 0 0 0 -1.9218 4.6118 -2.2505 H 0 0 0 0 0 0 0.2964 3.6067 -1.6352 H 0 0 0 0 0 0 -0.3068 2.9692 -3.1386 H 0 0 0 0 0 0 -4.6165 3.4581 -1.1113 H 0 0 0 0 0 0 -4.2603 4.4464 -2.5096 H 0 0 0 0 0 0 -4.6976 3.5440 -4.8866 H 0 0 0 0 0 0 -6.3674 2.3199 -6.2380 H 0 0 0 0 0 0 -7.9814 0.7821 -5.1451 H 0 0 0 0 0 0 -7.9360 0.4693 -2.6820 H 0 0 0 0 0 0 -6.2764 1.6762 -1.3006 H 0 0 0 0 0 0 -2.9757 2.7676 -2.2809 N 0 3 0 0 0 0 -2.8187 2.6385 -3.2707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 49 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03969816 > 7.17738 > 0.000103639 > 1 > ZINC03969816-2918 $$$$ ZINC03969829 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.2212 3.7534 -5.1377 C 0 0 0 0 0 0 -2.5084 3.7438 -4.2976 C 0 0 0 0 0 0 -3.3904 3.3260 -2.0187 C 0 0 0 0 0 0 -3.5641 2.2450 -0.9279 C 0 0 0 0 0 0 -2.3071 1.5110 -0.7439 N 0 0 0 0 0 0 -1.9262 0.7392 -1.9446 C 0 0 0 0 0 0 -2.3129 1.4743 -3.2541 C 0 0 0 0 0 0 -1.4822 1.8077 0.2927 C 0 0 0 0 0 0 -1.7572 2.6856 1.1076 O 0 0 0 0 0 0 -0.1783 1.0766 0.3618 C 0 0 0 0 0 0 -0.0683 -0.3288 0.6533 C 0 0 0 0 0 0 1.2363 -0.7551 0.6762 C 0 0 0 0 0 0 2.3436 0.5534 0.3913 S 0 0 0 0 0 0 1.0477 1.6958 0.1783 C 0 0 0 0 0 0 1.3706 2.9870 -0.0958 N 0 0 0 0 0 0 0.8751 3.7663 -1.0684 C 0 0 0 0 0 0 0.0193 3.4032 -1.8859 O 0 0 0 0 0 0 1.4746 5.1361 -1.1538 C 0 0 0 0 0 0 1.7447 5.8817 0.0175 C 0 0 0 0 0 0 2.2898 7.1773 -0.0758 C 0 0 0 0 0 0 2.5624 7.7386 -1.3377 C 0 0 0 0 0 0 2.2848 7.0073 -2.5080 C 0 0 0 0 0 0 1.7376 5.7124 -2.4164 C 0 0 0 0 0 0 1.7535 -2.1334 0.9345 C 0 0 0 0 0 0 -1.2230 -1.2559 0.9270 C 0 0 0 0 0 0 -0.3668 4.1084 -4.5602 H 0 0 0 0 0 0 -0.9729 2.7708 -5.5384 H 0 0 0 0 0 0 -1.3300 4.4229 -5.9924 H 0 0 0 0 0 0 -3.3506 3.3838 -4.8912 H 0 0 0 0 0 0 -2.7377 4.7780 -4.0326 H 0 0 0 0 0 0 -4.3597 3.5264 -2.4791 H 0 0 0 0 0 0 -3.0639 4.2610 -1.5589 H 0 0 0 0 0 0 -4.3292 1.5285 -1.2320 H 0 0 0 0 0 0 -3.9468 2.6872 -0.0049 H 0 0 0 0 0 0 -0.8512 0.5588 -1.9858 H 0 0 0 0 0 0 -2.3896 -0.2478 -1.9085 H 0 0 0 0 0 0 -3.2839 1.1218 -3.6074 H 0 0 0 0 0 0 -1.5928 1.2150 -4.0304 H 0 0 0 0 0 0 2.1732 3.3616 0.3904 H 0 0 0 0 0 0 1.5264 5.4758 0.9957 H 0 0 0 0 0 0 2.4970 7.7447 0.8210 H 0 0 0 0 0 0 2.9830 8.7322 -1.4072 H 0 0 0 0 0 0 2.4960 7.4417 -3.4751 H 0 0 0 0 0 0 1.5343 5.1580 -3.3209 H 0 0 0 0 0 0 1.2381 -2.8688 0.3166 H 0 0 0 0 0 0 2.8191 -2.2043 0.7135 H 0 0 0 0 0 0 1.6131 -2.4104 1.9797 H 0 0 0 0 0 0 -1.5584 -1.7509 0.0159 H 0 0 0 0 0 0 -0.9486 -2.0370 1.6369 H 0 0 0 0 0 0 -2.0771 -0.7360 1.3611 H 0 0 0 0 0 0 -2.3816 2.9474 -3.0500 N 0 3 0 0 0 0 -1.4751 3.1965 -2.6413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 51 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03969829 > 61.0735 > 0.000116683 > 1 > ZINC03969829-2919 $$$$ ZINC03969883 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.5060 -3.2483 -1.8025 C 0 0 0 0 0 0 5.0575 -2.8594 -0.3887 C 0 0 2 0 0 0 5.8617 -2.2758 0.0632 H 0 0 0 0 0 0 4.7493 -4.1117 0.4738 C 0 0 0 0 0 0 6.0528 -3.8569 2.5731 C 0 0 0 0 0 0 3.6817 -4.5906 2.6672 C 0 0 0 0 0 0 3.4060 -3.9881 4.0314 C 0 0 0 0 0 0 3.9302 -4.5897 5.1966 C 0 0 0 0 0 0 3.6862 -4.0145 6.4586 C 0 0 0 0 0 0 2.9172 -2.8400 6.5616 C 0 0 0 0 0 0 2.3868 -2.2415 5.4032 C 0 0 0 0 0 0 2.6278 -2.8144 4.1400 C 0 0 0 0 0 0 3.8963 -2.0514 -0.5456 O 0 0 0 0 0 0 3.5251 -1.1812 0.4124 C 0 0 0 0 0 0 4.0784 -1.1464 1.5143 O 0 0 0 0 0 0 2.3487 -0.3525 0.0440 C 0 0 0 0 0 0 1.7514 -0.4258 -1.2377 C 0 0 0 0 0 0 0.6277 0.3660 -1.5455 C 0 0 0 0 0 0 0.0848 1.2361 -0.5826 C 0 0 0 0 0 0 0.6917 1.3335 0.6954 C 0 0 0 0 0 0 1.8082 0.5341 1.0025 C 0 0 0 0 0 0 0.2064 2.1906 1.6552 O 0 0 0 0 0 0 -0.6693 3.1968 1.1557 C 0 0 0 0 0 0 -1.6960 2.5599 0.2056 C 0 0 0 0 0 0 -1.0225 1.9836 -0.9088 O 0 0 0 0 0 0 4.7385 -3.8226 -2.3230 H 0 0 0 0 0 0 5.7167 -2.3621 -2.4029 H 0 0 0 0 0 0 6.4157 -3.8490 -1.7812 H 0 0 0 0 0 0 3.8020 -4.5342 0.1334 H 0 0 0 0 0 0 5.4948 -4.8891 0.2954 H 0 0 0 0 0 0 6.7738 -3.2520 2.0222 H 0 0 0 0 0 0 6.0231 -3.4601 3.5891 H 0 0 0 0 0 0 6.4347 -4.8780 2.6216 H 0 0 0 0 0 0 2.7387 -4.5890 2.1171 H 0 0 0 0 0 0 3.9852 -5.6350 2.7617 H 0 0 0 0 0 0 4.5181 -5.4953 5.1402 H 0 0 0 0 0 0 4.0834 -4.4750 7.3530 H 0 0 0 0 0 0 2.7271 -2.4015 7.5318 H 0 0 0 0 0 0 1.7896 -1.3437 5.4887 H 0 0 0 0 0 0 2.2035 -2.3405 3.2657 H 0 0 0 0 0 0 2.1392 -1.0842 -2.0017 H 0 0 0 0 0 0 0.1704 0.3049 -2.5228 H 0 0 0 0 0 0 2.2498 0.6207 1.9852 H 0 0 0 0 0 0 -1.1740 3.6754 1.9951 H 0 0 0 0 0 0 -0.0934 3.9685 0.6427 H 0 0 0 0 0 0 -2.2796 1.7958 0.7213 H 0 0 0 0 0 0 -2.3973 3.3122 -0.1559 H 0 0 0 0 0 0 4.7119 -3.8103 1.9348 N 0 3 2 0 0 0 4.4036 -2.8419 2.0211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 48 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 48 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03969883 > 2_R_13_4_1_3 > 48_R_4_6_5_49 > 24.3059 > 0.000112484 > 1 > 2_R_13_4_1_3 > 48_R_4_6_5_49 > 2_R_13_4_1_3 > 48_R_4_6_5_49 > ZINC03969883-2920 $$$$ ZINC03969884 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.2538 1.6683 1.7446 C 0 0 0 0 0 0 0.1479 1.1103 0.3744 C 0 0 1 0 0 0 -0.4138 1.6612 -0.3819 H 0 0 0 0 0 0 1.6745 1.2531 0.1290 C 0 0 0 0 0 0 3.4022 0.5694 -1.5055 C 0 0 0 0 0 0 1.8551 2.4343 -2.0514 C 0 0 0 0 0 0 1.9818 2.2474 -3.5520 C 0 0 0 0 0 0 3.1580 2.6507 -4.2224 C 0 0 0 0 0 0 3.2791 2.4623 -5.6125 C 0 0 0 0 0 0 2.2265 1.8740 -6.3385 C 0 0 0 0 0 0 1.0496 1.4779 -5.6759 C 0 0 0 0 0 0 0.9248 1.6659 -4.2861 C 0 0 0 0 0 0 -0.2512 -0.2561 0.3712 O 0 0 0 0 0 0 -0.4288 -0.9129 -0.7863 C 0 0 0 0 0 0 -0.1329 -0.4397 -1.8866 O 0 0 0 0 0 0 -0.9687 -2.3366 -0.6079 C 0 0 1 0 0 0 -0.3443 -2.8480 0.1258 H 0 0 0 0 0 0 -2.4346 -2.3424 -0.1348 C 0 0 0 0 0 0 -2.8388 -3.6837 0.1102 O 0 0 0 0 0 0 -2.5054 -4.5685 -0.8900 C 0 0 0 0 0 0 -3.1382 -5.8257 -0.9279 C 0 0 0 0 0 0 -2.8297 -6.7443 -1.9499 C 0 0 0 0 0 0 -1.8844 -6.4078 -2.9381 C 0 0 0 0 0 0 -1.2390 -5.1565 -2.8989 C 0 0 0 0 0 0 -1.5339 -4.2387 -1.8724 C 0 0 0 0 0 0 -0.8761 -3.0301 -1.8489 O 0 0 0 0 0 0 -0.0167 2.7293 1.8286 H 0 0 0 0 0 0 -1.3267 1.5620 1.9112 H 0 0 0 0 0 0 0.2575 1.1471 2.5552 H 0 0 0 0 0 0 2.0340 2.2073 0.5191 H 0 0 0 0 0 0 2.1866 0.4872 0.7148 H 0 0 0 0 0 0 3.4886 -0.3882 -0.9900 H 0 0 0 0 0 0 3.6085 0.3722 -2.5586 H 0 0 0 0 0 0 4.1821 1.2311 -1.1253 H 0 0 0 0 0 0 0.8638 2.8429 -1.8512 H 0 0 0 0 0 0 2.5715 3.1838 -1.7089 H 0 0 0 0 0 0 3.9764 3.1095 -3.6852 H 0 0 0 0 0 0 4.1778 2.7726 -6.1281 H 0 0 0 0 0 0 2.3190 1.7326 -7.4068 H 0 0 0 0 0 0 0.2408 1.0325 -6.2391 H 0 0 0 0 0 0 0.0082 1.3593 -3.8020 H 0 0 0 0 0 0 -2.5518 -1.7740 0.7884 H 0 0 0 0 0 0 -3.0914 -1.8905 -0.8803 H 0 0 0 0 0 0 -3.8700 -6.0821 -0.1757 H 0 0 0 0 0 0 -3.3231 -7.7056 -1.9781 H 0 0 0 0 0 0 -1.6526 -7.1117 -3.7248 H 0 0 0 0 0 0 -0.5107 -4.9041 -3.6553 H 0 0 0 0 0 0 2.0521 1.1585 -1.3123 N 0 3 2 0 0 0 1.4007 0.5004 -1.7418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 48 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 48 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03969884 > 2_S_13_4_1_3 > 16_R_26_14_18_17 > 48_R_4_6_5_49 > 32.5075 > 8.62646e-05 > 1 > 2_S_13_4_1_3 > 16_R_26_14_18_17 > 48_R_4_6_5_49 > 2_S_13_4_1_3 > 16_R_26_14_18_17 > 48_R_4_6_5_49 > ZINC03969884-2921 $$$$ ZINC03969900 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.0208 2.1790 2.4600 C 0 0 0 0 0 0 -1.1453 1.3291 1.3448 C 0 0 0 0 0 0 0.0030 0.9199 0.6387 C 0 0 0 0 0 0 1.2848 1.3647 1.0343 C 0 0 0 0 0 0 1.4012 2.2056 2.1672 C 0 0 0 0 0 0 0.2525 2.6143 2.8734 C 0 0 0 0 0 0 2.4828 0.9033 0.2740 C 0 0 0 0 0 0 2.5292 -0.2236 -0.2189 O 0 0 0 0 0 0 3.6268 1.8523 0.1176 C 0 0 0 0 0 0 3.4293 3.2460 -0.0175 C 0 0 0 0 0 0 4.5263 4.1141 -0.1884 C 0 0 0 0 0 0 5.8462 3.6008 -0.2372 C 0 0 0 0 0 0 6.0383 2.2112 -0.1110 C 0 0 0 0 0 0 4.9422 1.3435 0.0582 C 0 0 0 0 0 0 6.9754 4.3718 -0.4057 O 0 0 0 0 0 0 6.8148 5.7625 -0.6316 C 0 0 0 0 0 0 8.2252 6.3266 -0.8529 C 0 0 1 0 0 0 8.7625 5.6898 -1.5590 H 0 0 0 0 0 0 8.2294 7.7837 -1.3432 C 0 0 0 0 0 0 10.5906 7.9067 -2.1870 C 0 0 0 0 0 0 11.6563 8.9999 -2.1893 C 0 0 0 0 0 0 10.8468 10.2735 -1.9556 C 0 0 0 0 0 0 9.6648 9.8283 -1.0830 C 0 0 0 0 0 0 8.9075 6.3313 0.3882 O 0 0 0 0 0 0 -1.9021 2.4876 3.0043 H 0 0 0 0 0 0 -2.1218 0.9849 1.0343 H 0 0 0 0 0 0 -0.1022 0.2587 -0.2110 H 0 0 0 0 0 0 2.3727 2.5339 2.5086 H 0 0 0 0 0 0 0.3468 3.2548 3.7388 H 0 0 0 0 0 0 2.4292 3.6571 0.0005 H 0 0 0 0 0 0 4.3201 5.1688 -0.2831 H 0 0 0 0 0 0 7.0366 1.8000 -0.1514 H 0 0 0 0 0 0 5.1125 0.2783 0.1416 H 0 0 0 0 0 0 6.2081 5.9198 -1.5254 H 0 0 0 0 0 0 6.3204 6.2515 0.2101 H 0 0 0 0 0 0 7.8722 7.8651 -2.3714 H 0 0 0 0 0 0 7.5393 8.3600 -0.7235 H 0 0 0 0 0 0 11.0025 6.9258 -1.9426 H 0 0 0 0 0 0 10.1345 7.8425 -3.1769 H 0 0 0 0 0 0 12.2348 9.0282 -3.1146 H 0 0 0 0 0 0 12.3569 8.8454 -1.3663 H 0 0 0 0 0 0 10.4793 10.6547 -2.9103 H 0 0 0 0 0 0 11.4367 11.0680 -1.4947 H 0 0 0 0 0 0 8.7447 10.3185 -1.4074 H 0 0 0 0 0 0 9.8282 10.0977 -0.0380 H 0 0 0 0 0 0 8.7464 5.4852 0.8012 H 0 0 0 0 0 0 9.5901 8.3509 -1.1914 N 0 3 0 0 0 0 9.8785 7.9612 -0.2959 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 47 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03969900 > 17_R_24_16_19_18 > 72.5288 > 7.71409e-05 > 1 > 17_R_24_16_19_18 > 17_R_24_16_19_18 > ZINC03969900-2922 $$$$ ZINC03969901 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.3141 2.2621 1.5432 C 0 0 0 0 0 0 -1.0894 1.0977 0.7850 C 0 0 0 0 0 0 0.2260 0.6477 0.5572 C 0 0 0 0 0 0 1.3288 1.3631 1.0763 C 0 0 0 0 0 0 1.0919 2.5236 1.8517 C 0 0 0 0 0 0 -0.2240 2.9730 2.0796 C 0 0 0 0 0 0 2.7092 0.8539 0.8289 C 0 0 0 0 0 0 2.9424 -0.3534 0.7751 O 0 0 0 0 0 0 3.8051 1.8522 0.6387 C 0 0 0 0 0 0 3.5836 3.0933 -0.0021 C 0 0 0 0 0 0 4.6423 4.0044 -0.1896 C 0 0 0 0 0 0 5.9500 3.6855 0.2534 C 0 0 0 0 0 0 6.1684 2.4449 0.8835 C 0 0 0 0 0 0 5.1110 1.5339 1.0699 C 0 0 0 0 0 0 7.0442 4.5096 0.1073 O 0 0 0 0 0 0 6.8771 5.7367 -0.5835 C 0 0 0 0 0 0 8.2654 6.3895 -0.6386 C 0 0 2 0 0 0 8.7229 6.3538 0.3525 H 0 0 0 0 0 0 8.2398 7.8355 -1.1605 C 0 0 0 0 0 0 9.7122 9.3301 -2.5260 C 0 0 0 0 0 0 11.0734 9.9787 -2.2839 C 0 0 0 0 0 0 11.2361 9.8830 -0.7687 C 0 0 0 0 0 0 10.5130 8.5846 -0.3864 C 0 0 0 0 0 0 9.0672 5.6609 -1.5510 O 0 0 0 0 0 0 -2.3241 2.6031 1.7219 H 0 0 0 0 0 0 -1.9268 0.5448 0.3830 H 0 0 0 0 0 0 0.3880 -0.2538 -0.0184 H 0 0 0 0 0 0 1.9169 3.0704 2.2858 H 0 0 0 0 0 0 -0.3997 3.8584 2.6739 H 0 0 0 0 0 0 2.5971 3.3494 -0.3636 H 0 0 0 0 0 0 4.4182 4.9377 -0.6824 H 0 0 0 0 0 0 7.1593 2.1813 1.2243 H 0 0 0 0 0 0 5.3043 0.5819 1.5464 H 0 0 0 0 0 0 6.4750 5.5830 -1.5870 H 0 0 0 0 0 0 6.1857 6.3745 -0.0299 H 0 0 0 0 0 0 7.6192 7.8722 -2.0582 H 0 0 0 0 0 0 7.7894 8.5191 -0.4386 H 0 0 0 0 0 0 9.6036 8.9503 -3.5435 H 0 0 0 0 0 0 8.9242 10.0671 -2.3573 H 0 0 0 0 0 0 11.1275 11.0045 -2.6530 H 0 0 0 0 0 0 11.8585 9.4062 -2.7819 H 0 0 0 0 0 0 10.7459 10.7345 -0.2927 H 0 0 0 0 0 0 12.2817 9.8930 -0.4555 H 0 0 0 0 0 0 9.9776 8.7023 0.5576 H 0 0 0 0 0 0 11.2270 7.7693 -0.2560 H 0 0 0 0 0 0 8.9308 4.7333 -1.3674 H 0 0 0 0 0 0 9.6157 8.2505 -1.5202 N 0 3 0 0 0 0 9.9846 7.3973 -1.9370 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 47 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03969901 > 17_S_24_16_19_18 > 72.4452 > 0.000100017 > 1 > 17_S_24_16_19_18 > 17_S_24_16_19_18 > ZINC03969901-2923 $$$$ ZINC03969933 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -8.3232 -1.7618 -6.8220 C 0 0 0 0 0 0 -7.9781 -0.6664 -7.6521 O 0 0 0 0 0 0 -6.8510 0.0283 -7.4088 C 0 0 0 0 0 0 -6.0906 -0.2450 -6.4733 O 0 0 0 0 0 0 -6.6184 1.1550 -8.3847 C 0 0 0 0 0 0 -7.5595 1.3576 -9.4287 C 0 0 0 0 0 0 -7.3965 2.3834 -10.3754 C 0 0 0 0 0 0 -6.2807 3.2289 -10.3019 C 0 0 0 0 0 0 -5.3343 3.0522 -9.2794 C 0 0 0 0 0 0 -5.4885 2.0327 -8.3049 C 0 0 0 0 0 0 -4.5177 1.8480 -7.2727 N 0 0 0 0 0 0 -3.5830 2.6795 -6.7828 C 0 0 0 0 0 0 -3.3077 3.7914 -7.2268 O 0 0 0 0 0 0 -2.7920 2.1222 -5.6325 C 0 0 0 0 0 0 -1.4228 2.4419 -5.5110 C 0 0 0 0 0 0 -0.6676 1.9589 -4.4260 C 0 0 0 0 0 0 -1.2816 1.1648 -3.4348 C 0 0 0 0 0 0 -2.6505 0.8399 -3.5504 C 0 0 0 0 0 0 -3.4026 1.3195 -4.6408 C 0 0 0 0 0 0 -0.4816 0.6801 -2.2412 C 0 0 0 0 0 0 -0.3302 0.9165 0.2161 C 0 0 0 0 0 0 -0.6059 1.8534 1.4068 C 0 0 0 0 0 0 0.0924 3.0728 1.2003 O 0 0 0 0 0 0 -0.3394 3.7705 0.0402 C 0 0 0 0 0 0 -0.0562 2.8986 -1.1960 C 0 0 0 0 0 0 -8.4556 -1.4400 -5.7883 H 0 0 0 0 0 0 -9.2585 -2.2056 -7.1629 H 0 0 0 0 0 0 -7.5504 -2.5310 -6.8520 H 0 0 0 0 0 0 -8.4303 0.7260 -9.5292 H 0 0 0 0 0 0 -8.1256 2.5174 -11.1623 H 0 0 0 0 0 0 -6.1458 4.0135 -11.0327 H 0 0 0 0 0 0 -4.4856 3.7187 -9.2774 H 0 0 0 0 0 0 -4.6089 0.9773 -6.7662 H 0 0 0 0 0 0 -0.9518 3.0634 -6.2620 H 0 0 0 0 0 0 0.3811 2.2152 -4.3641 H 0 0 0 0 0 0 -3.1412 0.2227 -2.8107 H 0 0 0 0 0 0 -4.4549 1.0759 -4.7038 H 0 0 0 0 0 0 0.5804 0.6199 -2.4881 H 0 0 0 0 0 0 -0.8026 -0.3386 -2.0148 H 0 0 0 0 0 0 -0.8882 -0.0124 0.3464 H 0 0 0 0 0 0 0.7286 0.6494 0.1997 H 0 0 0 0 0 0 -1.6744 2.0421 1.5261 H 0 0 0 0 0 0 -0.2579 1.3979 2.3349 H 0 0 0 0 0 0 0.2036 4.7139 -0.0303 H 0 0 0 0 0 0 -1.3995 4.0189 0.1171 H 0 0 0 0 0 0 1.0219 2.7780 -1.3190 H 0 0 0 0 0 0 -0.4185 3.4183 -2.0841 H 0 0 0 0 0 0 -0.7028 1.5639 -1.0685 N 0 3 0 0 0 0 -1.7009 1.7258 -1.0457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03969933 > 51.7098 > 7.61588e-05 > 1 > ZINC03969933-2924 $$$$ ZINC03969951 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 4.5703 -2.1597 -6.3785 C 0 0 0 0 0 0 4.2847 -0.8186 -7.0735 C 0 0 0 0 0 0 3.8128 -1.0320 -8.5153 C 0 0 0 0 0 0 3.2335 -0.1318 -6.4015 O 0 0 0 0 0 0 3.4879 0.5620 -5.2370 C 0 0 0 0 0 0 2.3836 1.1902 -4.6292 C 0 0 0 0 0 0 2.5323 1.9274 -3.4394 C 0 0 0 0 0 0 3.7991 2.0459 -2.8317 C 0 0 0 0 0 0 4.9122 1.4215 -3.4347 C 0 0 0 0 0 0 4.7607 0.6870 -4.6272 C 0 0 0 0 0 0 3.9600 2.8309 -1.5384 C 0 0 1 0 0 0 3.1095 3.5099 -1.4534 H 0 0 0 0 0 0 4.0219 1.9141 -0.2894 C 0 0 1 0 0 0 4.9286 1.3200 -0.4101 H 0 0 0 0 0 0 4.1437 2.7086 1.0314 C 0 0 0 0 0 0 3.6261 2.4805 3.4457 C 0 0 0 0 0 0 3.4755 1.4779 4.6034 C 0 0 0 0 0 0 4.7963 0.7463 4.8791 C 0 0 0 0 0 0 5.3204 0.0957 3.5917 C 0 0 0 0 0 0 5.4362 1.1270 2.4558 C 0 0 0 0 0 0 2.8577 0.9296 -0.2082 C 0 0 0 0 0 0 1.5365 1.3908 -0.0043 C 0 0 0 0 0 0 0.4755 0.4728 0.1097 C 0 0 0 0 0 0 0.7259 -0.9089 0.0193 C 0 0 0 0 0 0 2.0372 -1.3737 -0.1922 C 0 0 0 0 0 0 3.1005 -0.4586 -0.3060 C 0 0 0 0 0 0 5.1292 3.6201 -1.5541 O 0 0 0 0 0 0 5.3501 -2.7131 -6.9023 H 0 0 0 0 0 0 4.8993 -2.0245 -5.3492 H 0 0 0 0 0 0 3.6772 -2.7848 -6.3565 H 0 0 0 0 0 0 5.1869 -0.2081 -7.1182 H 0 0 0 0 0 0 3.6074 -0.0780 -9.0015 H 0 0 0 0 0 0 4.5685 -1.5490 -9.1071 H 0 0 0 0 0 0 2.8975 -1.6236 -8.5489 H 0 0 0 0 0 0 1.4089 1.1009 -5.0876 H 0 0 0 0 0 0 1.6620 2.3905 -2.9980 H 0 0 0 0 0 0 5.8921 1.5024 -2.9865 H 0 0 0 0 0 0 5.6387 0.2268 -5.0528 H 0 0 0 0 0 0 5.0414 3.3296 1.0372 H 0 0 0 0 0 0 3.3027 3.4010 1.0897 H 0 0 0 0 0 0 4.3030 3.2876 3.7332 H 0 0 0 0 0 0 2.6554 2.9391 3.2479 H 0 0 0 0 0 0 2.6937 0.7522 4.3711 H 0 0 0 0 0 0 3.1458 1.9967 5.5056 H 0 0 0 0 0 0 4.6542 -0.0101 5.6534 H 0 0 0 0 0 0 5.5361 1.4474 5.2702 H 0 0 0 0 0 0 4.6571 -0.7181 3.2922 H 0 0 0 0 0 0 6.2933 -0.3626 3.7796 H 0 0 0 0 0 0 5.7734 0.6166 1.5532 H 0 0 0 0 0 0 6.2022 1.8660 2.6996 H 0 0 0 0 0 0 1.3145 2.4472 0.0519 H 0 0 0 0 0 0 -0.5372 0.8246 0.2527 H 0 0 0 0 0 0 -0.0915 -1.6134 0.0935 H 0 0 0 0 0 0 2.2220 -2.4356 -0.2827 H 0 0 0 0 0 0 4.0964 -0.8388 -0.4886 H 0 0 0 0 0 0 5.1509 4.0867 -2.3816 H 0 0 0 0 0 0 4.1345 1.8106 2.2185 N 0 3 0 0 0 0 3.4607 1.0876 1.9913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 57 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03969951 > 11_R_27_8_13_12 > 13_R_11_15_21_14 > 45.7116 > 0.00010263 > 1 > 11_R_27_8_13_12 > 13_R_11_15_21_14 > 11_R_27_8_13_12 > 13_R_11_15_21_14 > ZINC03969951-2925 $$$$ ZINC03969952 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.9482 -3.8080 4.6398 C 0 0 0 0 0 0 -1.6470 -2.9897 4.6317 C 0 0 0 0 0 0 -0.6008 -3.6028 5.5678 C 0 0 0 0 0 0 -1.0757 -2.9938 3.3270 O 0 0 0 0 0 0 -1.5252 -2.1109 2.3681 C 0 0 0 0 0 0 -2.6074 -1.2116 2.5354 C 0 0 0 0 0 0 -2.9910 -0.3515 1.4875 C 0 0 0 0 0 0 -2.3012 -0.3748 0.2572 C 0 0 0 0 0 0 -1.2149 -1.2590 0.0916 C 0 0 0 0 0 0 -0.8376 -2.1202 1.1388 C 0 0 0 0 0 0 -2.7351 0.5286 -0.8864 C 0 0 2 0 0 0 -3.3986 1.2922 -0.4762 H 0 0 0 0 0 0 -3.4598 -0.2492 -2.0221 C 0 0 1 0 0 0 -2.6680 -0.7109 -2.6137 H 0 0 0 0 0 0 -4.3653 -1.4094 -1.5367 C 0 0 0 0 0 0 -6.3840 -2.6650 -2.2452 C 0 0 0 0 0 0 -7.1892 -3.1546 -3.4618 C 0 0 0 0 0 0 -6.3625 -4.1196 -4.3224 C 0 0 0 0 0 0 -5.0284 -3.4698 -4.7137 C 0 0 0 0 0 0 -4.2654 -2.9765 -3.4721 C 0 0 0 0 0 0 -4.2528 0.6769 -2.9411 C 0 0 0 0 0 0 -3.8540 0.8387 -4.2863 C 0 0 0 0 0 0 -4.6100 1.6443 -5.1585 C 0 0 0 0 0 0 -5.7674 2.2950 -4.6926 C 0 0 0 0 0 0 -6.1649 2.1475 -3.3507 C 0 0 0 0 0 0 -5.4108 1.3427 -2.4759 C 0 0 0 0 0 0 -1.6249 1.1807 -1.4603 O 0 0 0 0 0 0 -3.3827 -3.8390 5.6393 H 0 0 0 0 0 0 -3.6978 -3.3914 3.9690 H 0 0 0 0 0 0 -2.7634 -4.8360 4.3271 H 0 0 0 0 0 0 -1.8305 -1.9720 4.9779 H 0 0 0 0 0 0 0.3210 -3.0206 5.5540 H 0 0 0 0 0 0 -0.9582 -3.6307 6.5975 H 0 0 0 0 0 0 -0.3517 -4.6221 5.2715 H 0 0 0 0 0 0 -3.1589 -1.1601 3.4616 H 0 0 0 0 0 0 -3.8155 0.3294 1.6443 H 0 0 0 0 0 0 -0.6606 -1.2755 -0.8366 H 0 0 0 0 0 0 -0.0010 -2.7921 1.0076 H 0 0 0 0 0 0 -3.7957 -2.1695 -0.9990 H 0 0 0 0 0 0 -5.0792 -1.0040 -0.8182 H 0 0 0 0 0 0 -6.1854 -3.4970 -1.5665 H 0 0 0 0 0 0 -6.9869 -1.9432 -1.6910 H 0 0 0 0 0 0 -7.5090 -2.3035 -4.0662 H 0 0 0 0 0 0 -8.1044 -3.6482 -3.1293 H 0 0 0 0 0 0 -6.9217 -4.4012 -5.2168 H 0 0 0 0 0 0 -6.1794 -5.0453 -3.7736 H 0 0 0 0 0 0 -5.2088 -2.6376 -5.3970 H 0 0 0 0 0 0 -4.4173 -4.1859 -5.2666 H 0 0 0 0 0 0 -3.3466 -2.4887 -3.7988 H 0 0 0 0 0 0 -3.9646 -3.8271 -2.8570 H 0 0 0 0 0 0 -2.9569 0.3635 -4.6597 H 0 0 0 0 0 0 -4.2948 1.7778 -6.1846 H 0 0 0 0 0 0 -6.3397 2.9238 -5.3611 H 0 0 0 0 0 0 -7.0438 2.6667 -2.9932 H 0 0 0 0 0 0 -5.7302 1.2581 -1.4468 H 0 0 0 0 0 0 -1.2005 1.7056 -0.7946 H 0 0 0 0 0 0 -5.1003 -2.0421 -2.6667 N 0 3 0 0 0 0 -5.3467 -1.2712 -3.2784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 57 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03969952 > 11_S_27_8_13_12 > 13_R_11_15_21_14 > 46.8483 > 6.21057e-05 > 1 > 11_S_27_8_13_12 > 13_R_11_15_21_14 > 11_S_27_8_13_12 > 13_R_11_15_21_14 > ZINC03969952-2926 $$$$ ZINC03969955 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.3176 -0.3452 4.8883 C 0 0 0 0 0 0 -0.6220 0.7185 4.8542 O 0 0 0 0 0 0 -0.9246 1.3015 3.6421 C 0 0 0 0 0 0 -0.3441 0.9033 2.4130 C 0 0 0 0 0 0 -0.6988 1.5421 1.2086 C 0 0 0 0 0 0 -1.6418 2.5954 1.2220 C 0 0 0 0 0 0 -2.2194 2.9949 2.4441 C 0 0 0 0 0 0 -1.8671 2.3544 3.6576 C 0 0 0 0 0 0 -2.3967 2.6976 4.8834 O 0 0 0 0 0 0 -3.3420 3.7539 4.9550 C 0 0 0 0 0 0 -2.0642 3.2932 -0.0638 C 0 0 0 0 0 0 -0.8022 1.6045 -1.3230 C 0 0 0 0 0 0 -0.0322 1.1177 -0.0880 C 0 0 0 0 0 0 -1.5319 3.6843 -2.4699 C 0 0 0 0 0 0 -1.4889 5.2123 -2.4305 C 0 0 0 0 0 0 -2.5273 5.9979 -2.7814 C 0 0 0 0 0 0 -2.5037 7.3702 -2.7680 O 0 0 0 0 0 0 -1.3343 8.0226 -2.4484 C 0 0 0 0 0 0 -1.3048 9.4296 -2.5121 C 0 0 0 0 0 0 -0.1288 10.1313 -2.1832 C 0 0 0 0 0 0 1.0254 9.4286 -1.7874 C 0 0 0 0 0 0 1.0049 8.0219 -1.7213 C 0 0 0 0 0 0 -0.1736 7.3173 -2.0529 C 0 0 0 0 0 0 -0.2246 5.8420 -1.9952 C 0 0 0 0 0 0 0.6992 5.1447 -1.5672 O 0 0 0 0 0 0 -0.0203 -1.1959 4.2950 H 0 0 0 0 0 0 1.2986 -0.0229 4.5371 H 0 0 0 0 0 0 0.4334 -0.6876 5.9167 H 0 0 0 0 0 0 0.3843 0.1070 2.3807 H 0 0 0 0 0 0 -2.9421 3.7965 2.4397 H 0 0 0 0 0 0 -4.2383 3.5276 4.3763 H 0 0 0 0 0 0 -3.6473 3.8905 5.9926 H 0 0 0 0 0 0 -2.9143 4.6967 4.6118 H 0 0 0 0 0 0 -2.1426 4.3642 0.1303 H 0 0 0 0 0 0 -3.0628 2.9416 -0.3300 H 0 0 0 0 0 0 -0.1985 1.4178 -2.2128 H 0 0 0 0 0 0 -1.7263 1.0351 -1.4419 H 0 0 0 0 0 0 0.0609 0.0301 -0.1128 H 0 0 0 0 0 0 0.9846 1.5148 -0.0932 H 0 0 0 0 0 0 -0.8530 3.3720 -3.2660 H 0 0 0 0 0 0 -2.5268 3.3408 -2.7587 H 0 0 0 0 0 0 -3.4847 5.6286 -3.1213 H 0 0 0 0 0 0 -2.1877 9.9753 -2.8138 H 0 0 0 0 0 0 -0.1122 11.2111 -2.2346 H 0 0 0 0 0 0 1.9268 9.9708 -1.5359 H 0 0 0 0 0 0 1.8972 7.4912 -1.4182 H 0 0 0 0 0 0 -1.1202 3.0468 -1.1860 N 0 3 1 0 0 0 -0.2446 3.4950 -0.9263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 47 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 47 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03969955 > 47_R_14_11_12_48 > 35.9595 > 6.12932e-05 > 1 > 47_R_14_11_12_48 > 47_R_14_11_12_48 > ZINC03969955-2927 $$$$ ZINC03969981 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.1633 5.5250 -4.0783 C 0 0 0 0 0 0 0.7742 4.7265 -3.1534 C 0 0 0 0 0 0 1.3815 5.6816 -2.1054 C 0 0 0 0 0 0 2.1874 4.9081 -1.0885 C 0 0 0 0 0 0 3.4251 5.4089 -0.6357 C 0 0 0 0 0 0 4.1914 4.6640 0.2766 C 0 0 0 0 0 0 3.7204 3.4218 0.7349 C 0 0 0 0 0 0 2.4816 2.9248 0.2877 C 0 0 0 0 0 0 1.6956 3.6612 -0.6363 C 0 0 0 0 0 0 0.3038 3.1941 -1.1159 C 0 0 2 0 0 0 -0.7784 3.7233 -0.1487 C 0 0 0 0 0 0 0.2073 1.6543 -1.2598 C 0 0 0 0 0 0 0.2792 1.1767 -2.3965 O 0 0 0 0 0 0 -0.0024 0.9051 -0.1636 N 0 0 0 0 0 0 -0.1219 -0.4423 -0.1993 N 0 0 0 0 0 0 -0.2885 -1.0593 0.9174 C 0 0 0 0 0 0 -0.4265 -2.5226 0.9926 C 0 0 0 0 0 0 -0.3686 -3.3370 -0.1615 C 0 0 0 0 0 0 -0.5037 -4.7359 -0.0597 C 0 0 0 0 0 0 -0.6998 -5.3469 1.2029 C 0 0 0 0 0 0 -0.7567 -4.5312 2.3491 C 0 0 0 0 0 0 -0.6215 -3.1330 2.2494 C 0 0 0 0 0 0 -0.8416 -6.7024 1.3971 O 0 0 0 0 0 0 -0.7812 -7.5545 0.2623 C 0 0 0 0 0 0 1.8837 4.0868 -4.0165 C 0 0 0 0 0 0 0.3784 6.3199 -4.5951 H 0 0 0 0 0 0 -0.6117 4.8958 -4.8492 H 0 0 0 0 0 0 -0.9752 6.0021 -3.5269 H 0 0 0 0 0 0 0.6068 6.2421 -1.5795 H 0 0 0 0 0 0 2.0157 6.4254 -2.5925 H 0 0 0 0 0 0 3.8017 6.3604 -0.9863 H 0 0 0 0 0 0 5.1430 5.0436 0.6235 H 0 0 0 0 0 0 4.3139 2.8510 1.4365 H 0 0 0 0 0 0 2.1685 1.9707 0.6827 H 0 0 0 0 0 0 -0.5687 3.4319 0.8818 H 0 0 0 0 0 0 -0.8248 4.8128 -0.1568 H 0 0 0 0 0 0 -1.7734 3.3489 -0.3965 H 0 0 0 0 0 0 -0.0615 1.3243 0.7538 H 0 0 0 0 0 0 -0.3319 -0.5012 1.8543 H 0 0 0 0 0 0 -0.2188 -2.8972 -1.1373 H 0 0 0 0 0 0 -0.4527 -5.3191 -0.9664 H 0 0 0 0 0 0 -0.9057 -4.9893 3.3165 H 0 0 0 0 0 0 -0.6698 -2.5389 3.1503 H 0 0 0 0 0 0 0.1834 -7.4804 -0.2416 H 0 0 0 0 0 0 -0.9063 -8.5890 0.5824 H 0 0 0 0 0 0 -1.5789 -7.3310 -0.4473 H 0 0 0 0 0 0 2.5711 3.4776 -3.4267 H 0 0 0 0 0 0 1.4744 3.4438 -4.7975 H 0 0 0 0 0 0 2.4860 4.8487 -4.5145 H 0 0 0 0 0 0 -0.0147 3.6504 -2.4993 N 0 3 0 0 0 0 0.1469 2.7797 -3.0104 H 0 0 0 0 0 0 -1.0017 3.8365 -2.5571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 50 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03969981 > 10_R_50_12_9_11 > 37.6096 > 6.12921e-05 > 1 > 10_R_50_12_9_11 > 10_R_50_12_9_11 > ZINC03969981-2928 $$$$ ZINC03969983 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.2843 1.2327 -0.3164 C 0 0 0 0 0 0 -0.7088 1.0694 1.1598 C 0 0 0 0 0 0 -1.2420 2.4048 1.7255 C 0 0 0 0 0 0 -0.1332 3.4296 1.8045 C 0 0 0 0 0 0 -0.3739 4.7740 1.4562 C 0 0 0 0 0 0 0.6793 5.7048 1.4877 C 0 0 0 0 0 0 1.9705 5.2919 1.8616 C 0 0 0 0 0 0 2.2102 3.9503 2.2147 C 0 0 0 0 0 0 1.1557 3.0036 2.1974 C 0 0 0 0 0 0 1.3645 1.5384 2.6318 C 0 0 1 0 0 0 2.8120 1.0446 2.4131 C 0 0 0 0 0 0 1.0017 1.3654 4.1215 C 0 0 0 0 0 0 0.5257 0.2791 4.4629 O 0 0 0 0 0 0 1.1614 2.4023 4.9593 N 0 0 0 0 0 0 0.8481 2.3532 6.2744 N 0 0 0 0 0 0 1.0083 3.4275 6.9640 C 0 0 0 0 0 0 0.7019 3.4910 8.4019 C 0 0 0 0 0 0 0.2267 2.3655 9.1133 C 0 0 0 0 0 0 -0.0584 2.4554 10.4903 C 0 0 0 0 0 0 0.1274 3.6771 11.1823 C 0 0 0 0 0 0 0.6008 4.7950 10.4690 C 0 0 0 0 0 0 0.8866 4.7069 9.0929 C 0 0 0 0 0 0 -0.1247 3.8570 12.5238 O 0 0 0 0 0 0 -0.5952 2.7469 13.2746 C 0 0 0 0 0 0 -1.8272 0.0133 1.2321 C 0 0 0 0 0 0 0.0436 0.2889 -0.7548 H 0 0 0 0 0 0 0.5301 1.9484 -0.4398 H 0 0 0 0 0 0 -1.1146 1.5937 -0.9262 H 0 0 0 0 0 0 -2.0538 2.7852 1.1019 H 0 0 0 0 0 0 -1.6627 2.2729 2.7245 H 0 0 0 0 0 0 -1.3599 5.1021 1.1548 H 0 0 0 0 0 0 0.4986 6.7365 1.2170 H 0 0 0 0 0 0 2.7783 6.0114 1.8774 H 0 0 0 0 0 0 3.2160 3.6818 2.5033 H 0 0 0 0 0 0 3.1256 1.1674 1.3754 H 0 0 0 0 0 0 3.5276 1.5799 3.0388 H 0 0 0 0 0 0 2.9233 -0.0106 2.6702 H 0 0 0 0 0 0 1.5010 3.2924 4.6170 H 0 0 0 0 0 0 1.3819 4.3362 6.4884 H 0 0 0 0 0 0 0.0768 1.4210 8.6099 H 0 0 0 0 0 0 -0.4187 1.5714 10.9938 H 0 0 0 0 0 0 0.7456 5.7310 10.9893 H 0 0 0 0 0 0 1.2486 5.5848 8.5778 H 0 0 0 0 0 0 -1.5542 2.3885 12.8984 H 0 0 0 0 0 0 0.1251 1.9277 13.2696 H 0 0 0 0 0 0 -0.7412 3.0500 14.3114 H 0 0 0 0 0 0 -1.5090 -0.9508 0.8318 H 0 0 0 0 0 0 -2.1660 -0.1526 2.2566 H 0 0 0 0 0 0 -2.7010 0.3235 0.6557 H 0 0 0 0 0 0 0.4499 0.5788 1.9528 N 0 3 0 0 0 0 0.9841 -0.0943 1.4294 H 0 0 0 0 0 0 0.0904 0.1011 2.7819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 50 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03969983 > 10_S_50_12_9_11 > 32.2906 > 5.32172e-05 > 1 > 10_S_50_12_9_11 > 10_S_50_12_9_11 > ZINC03969983-2929 $$$$ ZINC03970003 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 3.2901 1.2830 -4.8035 C 0 0 0 0 0 0 4.2548 2.4549 -4.5589 C 0 0 0 0 0 0 5.7131 3.3723 -2.7676 C 0 0 0 0 0 0 6.8254 2.3161 -2.6708 C 0 0 0 0 0 0 3.2535 3.5753 -2.5759 C 0 0 0 0 0 0 2.9183 3.4549 -1.1519 N 0 0 0 0 0 0 2.2248 4.3818 -0.4813 C 0 0 0 0 0 0 1.9018 5.4764 -0.9320 O 0 0 0 0 0 0 1.8715 3.9060 0.9244 C 0 0 1 0 0 0 2.3328 4.5664 1.6596 H 0 0 0 0 0 0 0.3459 3.7827 1.1791 C 0 0 2 0 0 0 0.1638 3.1485 2.5631 C 0 0 0 0 0 0 -0.4793 3.7612 3.6454 C 0 0 0 0 0 0 -0.5018 2.9541 4.8110 C 0 0 0 0 0 0 0.0739 1.6533 4.8658 C 0 0 0 0 0 0 0.7219 1.0473 3.7595 C 0 0 0 0 0 0 0.7354 1.8572 2.6174 C 0 0 0 0 0 0 1.3671 1.4693 1.2754 C 0 0 2 0 0 0 2.4921 2.4954 0.9749 C 0 0 1 0 0 0 3.2771 2.4398 1.7299 H 0 0 0 0 0 0 3.1041 2.3557 -0.4144 C 0 0 0 0 0 0 3.7047 1.3564 -0.8127 O 0 0 0 0 0 0 0.2773 1.5540 0.1964 C 0 0 0 0 0 0 -0.2891 2.8447 0.1399 C 0 0 0 0 0 0 -1.2894 3.2168 -0.7663 C 0 0 0 0 0 0 -1.6831 2.1615 -1.6277 C 0 0 0 0 0 0 -1.1124 0.8586 -1.5695 C 0 0 0 0 0 0 -0.0982 0.5002 -0.6456 C 0 0 0 0 0 0 3.2470 1.0398 -5.8665 H 0 0 0 0 0 0 3.6136 0.3808 -4.2819 H 0 0 0 0 0 0 2.2696 1.5027 -4.4883 H 0 0 0 0 0 0 3.9347 3.3397 -5.1127 H 0 0 0 0 0 0 5.2220 2.1754 -4.9783 H 0 0 0 0 0 0 5.9779 4.1505 -3.4862 H 0 0 0 0 0 0 5.6466 3.8669 -1.7966 H 0 0 0 0 0 0 6.5873 1.5497 -1.9312 H 0 0 0 0 0 0 7.0158 1.8167 -3.6210 H 0 0 0 0 0 0 7.7649 2.7778 -2.3624 H 0 0 0 0 0 0 2.3394 3.2976 -3.1031 H 0 0 0 0 0 0 3.4181 4.6242 -2.8353 H 0 0 0 0 0 0 -0.1358 4.7618 1.1484 H 0 0 0 0 0 0 -0.9208 4.7467 3.6019 H 0 0 0 0 0 0 -0.9826 3.3422 5.6979 H 0 0 0 0 0 0 0.0092 1.1006 5.7924 H 0 0 0 0 0 0 1.1535 0.0575 3.7997 H 0 0 0 0 0 0 1.7668 0.4551 1.3292 H 0 0 0 0 0 0 -1.7274 4.2047 -0.8019 H 0 0 0 0 0 0 -2.4630 2.3517 -2.3519 H 0 0 0 0 0 0 -1.4803 0.1044 -2.2510 H 0 0 0 0 0 0 0.3295 -0.4911 -0.5918 H 0 0 0 0 0 0 4.3948 2.7753 -3.1122 N 0 3 0 0 0 0 4.3534 1.8903 -2.6121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 51 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 51 1 0 0 0 6 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03970003 > 9_S_7_19_11_10 > 11_ANS_9_12_24_41 > 18_ANS_17_19_23_46 > 19_R_21_9_18_20 > 46.6133 > 9.02315e-05 > 1 > 9_S_7_19_11_10 > 11_ANS_9_12_24_41 > 18_ANS_17_19_23_46 > 19_R_21_9_18_20 > 9_S_7_19_11_10 > 11_ANS_9_12_24_41 > 18_ANS_17_19_23_46 > 19_R_21_9_18_20 > ZINC03970003-2930 $$$$ ZINC03970004 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 2.8039 3.7891 -3.1304 C 0 0 0 0 0 0 2.1327 2.4240 -2.8872 C 0 0 0 0 0 0 4.1899 1.2421 -2.0480 C 0 0 0 0 0 0 4.4112 0.4362 -3.3390 C 0 0 0 0 0 0 2.5274 2.1393 -0.4356 C 0 0 0 0 0 0 1.1588 2.1469 0.0869 N 0 0 0 0 0 0 0.2501 1.1744 -0.1383 C 0 0 0 0 0 0 0.4429 0.1534 -0.7958 O 0 0 0 0 0 0 -1.0768 1.6943 0.3628 C 0 0 1 0 0 0 -1.3364 2.3265 -0.4944 H 0 0 0 0 0 0 -2.3945 1.0124 0.8121 C 0 0 1 0 0 0 -2.4954 0.7588 2.3366 C 0 0 0 0 0 0 -2.8186 -0.4759 2.9121 C 0 0 0 0 0 0 -2.9302 -0.4240 4.3248 C 0 0 0 0 0 0 -2.7367 0.7684 5.0781 C 0 0 0 0 0 0 -2.4073 2.0141 4.4864 C 0 0 0 0 0 0 -2.3002 1.9491 3.0923 C 0 0 0 0 0 0 -1.8531 3.1134 2.1888 C 0 0 1 0 0 0 -0.5945 2.4977 1.5262 C 0 0 2 0 0 0 -0.1207 1.8737 2.2933 H 0 0 0 0 0 0 0.6574 3.0890 0.9184 C 0 0 0 0 0 0 1.1743 4.1587 1.2195 O 0 0 0 0 0 0 -3.0415 3.3343 1.2194 C 0 0 0 0 0 0 -3.4073 2.1394 0.5377 C 0 0 0 0 0 0 -4.4963 2.0423 -0.3363 C 0 0 0 0 0 0 -5.2073 3.2609 -0.4774 C 0 0 0 0 0 0 -4.8413 4.4583 0.2003 C 0 0 0 0 0 0 -3.7366 4.5421 1.0855 C 0 0 0 0 0 0 2.2760 4.3317 -3.9165 H 0 0 0 0 0 0 2.7872 4.4274 -2.2467 H 0 0 0 0 0 0 3.8379 3.6919 -3.4620 H 0 0 0 0 0 0 2.1209 1.8557 -3.8180 H 0 0 0 0 0 0 1.0807 2.5852 -2.6478 H 0 0 0 0 0 0 4.8176 2.1346 -2.0469 H 0 0 0 0 0 0 4.5418 0.6294 -1.2160 H 0 0 0 0 0 0 3.7826 -0.4548 -3.3760 H 0 0 0 0 0 0 4.2209 1.0262 -4.2361 H 0 0 0 0 0 0 5.4474 0.0997 -3.4033 H 0 0 0 0 0 0 2.9637 3.1374 -0.3619 H 0 0 0 0 0 0 3.0953 1.5333 0.2730 H 0 0 0 0 0 0 -2.6239 0.1191 0.2292 H 0 0 0 0 0 0 -2.9919 -1.3766 2.3407 H 0 0 0 0 0 0 -3.1879 -1.3301 4.8550 H 0 0 0 0 0 0 -2.8470 0.7220 6.1524 H 0 0 0 0 0 0 -2.2487 2.9169 5.0589 H 0 0 0 0 0 0 -1.6236 4.0065 2.7720 H 0 0 0 0 0 0 -4.7693 1.1356 -0.8571 H 0 0 0 0 0 0 -6.0704 3.2818 -1.1277 H 0 0 0 0 0 0 -5.4440 5.3419 0.0445 H 0 0 0 0 0 0 -3.4774 5.4444 1.6209 H 0 0 0 0 0 0 2.7632 1.6034 -1.8101 N 0 3 0 0 0 0 2.2611 0.7193 -1.8202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 51 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 51 1 0 0 0 6 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03970004 > 9_S_7_19_11_10 > 11_ANR_9_12_24_41 > 18_ANR_17_19_23_46 > 19_S_21_9_18_20 > 97.2078 > 6.77506e-05 > 1 > 9_S_7_19_11_10 > 11_ANR_9_12_24_41 > 18_ANR_17_19_23_46 > 19_S_21_9_18_20 > 9_S_7_19_11_10 > 11_ANR_9_12_24_41 > 18_ANR_17_19_23_46 > 19_S_21_9_18_20 > ZINC03970004-2931 $$$$ ZINC03970005 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -2.9812 1.4769 0.3355 C 0 0 0 0 0 0 -1.4845 1.1508 0.2119 C 0 0 0 0 0 0 -0.6344 3.0060 -1.2020 C 0 0 0 0 0 0 -0.7341 3.5313 -2.6432 C 0 0 0 0 0 0 0.2258 0.6935 -1.5198 C 0 0 0 0 0 0 -0.0577 -0.6730 -1.9646 N 0 0 0 0 0 0 0.7513 -1.7367 -1.7549 C 0 0 0 0 0 0 1.8612 -1.7300 -1.2355 O 0 0 0 0 0 0 -0.0543 -2.9605 -2.1280 C 0 0 2 0 0 0 -0.6482 -3.0433 -1.2100 H 0 0 0 0 0 0 0.3242 -4.4101 -2.5236 C 0 0 1 0 0 0 -0.9494 -5.1642 -2.0972 C 0 0 0 0 0 0 -0.9901 -6.1963 -1.1526 C 0 0 0 0 0 0 -2.3059 -6.6457 -0.8752 C 0 0 0 0 0 0 -3.4633 -6.0948 -1.4948 C 0 0 0 0 0 0 -3.4078 -5.0501 -2.4522 C 0 0 0 0 0 0 -2.1049 -4.6133 -2.7199 C 0 0 0 0 0 0 -1.7416 -3.5512 -3.7873 C 0 0 1 0 0 0 -0.8451 -2.3992 -3.2652 C 0 0 1 0 0 0 -0.2066 -2.1000 -4.1047 H 0 0 0 0 0 0 -1.1347 -1.0298 -2.6968 C 0 0 0 0 0 0 -2.1107 -0.3185 -2.9307 O 0 0 0 0 0 0 -0.7631 -4.2697 -4.7343 C 0 0 0 0 0 0 0.4267 -4.6483 -4.0508 C 0 0 0 0 0 0 1.5261 -5.2386 -4.6851 C 0 0 0 0 0 0 1.3379 -5.4215 -6.0787 C 0 0 0 0 0 0 0.1457 -5.0449 -6.7596 C 0 0 0 0 0 0 -0.9619 -4.4448 -6.1088 C 0 0 0 0 0 0 -3.3706 1.1268 1.2930 H 0 0 0 0 0 0 -3.1849 2.5467 0.2837 H 0 0 0 0 0 0 -3.5646 0.9862 -0.4456 H 0 0 0 0 0 0 -1.3735 0.0736 0.3493 H 0 0 0 0 0 0 -0.9176 1.6172 1.0201 H 0 0 0 0 0 0 -1.3458 3.5715 -0.5988 H 0 0 0 0 0 0 0.3495 3.2214 -0.7806 H 0 0 0 0 0 0 -0.5705 4.6101 -2.6675 H 0 0 0 0 0 0 0.0062 3.0857 -3.3079 H 0 0 0 0 0 0 -1.7214 3.3486 -3.0706 H 0 0 0 0 0 0 0.7475 1.1642 -2.3540 H 0 0 0 0 0 0 0.9530 0.6779 -0.7040 H 0 0 0 0 0 0 1.2029 -4.7737 -1.9886 H 0 0 0 0 0 0 -0.1118 -6.6081 -0.6760 H 0 0 0 0 0 0 -2.4364 -7.4472 -0.1618 H 0 0 0 0 0 0 -4.4292 -6.5041 -1.2342 H 0 0 0 0 0 0 -4.2853 -4.6540 -2.9431 H 0 0 0 0 0 0 -2.6196 -3.1878 -4.3234 H 0 0 0 0 0 0 2.4220 -5.5482 -4.1659 H 0 0 0 0 0 0 2.1326 -5.8809 -6.6495 H 0 0 0 0 0 0 0.0822 -5.2261 -7.8233 H 0 0 0 0 0 0 -1.8621 -4.1485 -6.6279 H 0 0 0 0 0 0 -0.9276 1.5493 -1.1097 N 0 3 0 0 0 0 -1.6610 1.3572 -1.7871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 51 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 51 1 0 0 0 6 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03970005 > 9_R_7_19_11_10 > 11_ANR_9_12_24_41 > 18_ANR_17_19_23_46 > 19_R_21_9_18_20 > 96.1439 > 6.07253e-05 > 1 > 9_R_7_19_11_10 > 11_ANR_9_12_24_41 > 18_ANR_17_19_23_46 > 19_R_21_9_18_20 > 9_R_7_19_11_10 > 11_ANR_9_12_24_41 > 18_ANR_17_19_23_46 > 19_R_21_9_18_20 > ZINC03970005-2932 $$$$ ZINC03970006 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 3.2878 1.2843 -4.8028 C 0 0 0 0 0 0 4.2537 2.4552 -4.5586 C 0 0 0 0 0 0 5.7138 3.3712 -2.7679 C 0 0 0 0 0 0 6.8252 2.3139 -2.6719 C 0 0 0 0 0 0 3.2545 3.5764 -2.5750 C 0 0 0 0 0 0 2.9195 3.4555 -1.1510 N 0 0 0 0 0 0 3.1051 2.3562 -0.4135 C 0 0 0 0 0 0 3.7058 1.3570 -0.8117 O 0 0 0 0 0 0 2.4925 2.4957 0.9756 C 0 0 2 0 0 0 3.2771 2.4402 1.7309 H 0 0 0 0 0 0 1.3674 1.4695 1.2755 C 0 0 2 0 0 0 0.2783 1.5543 0.1958 C 0 0 0 0 0 0 -0.0971 0.5005 -0.6462 C 0 0 0 0 0 0 -1.1112 0.8588 -1.5702 C 0 0 0 0 0 0 -1.6821 2.1617 -1.6284 C 0 0 0 0 0 0 -1.2887 3.2168 -0.7668 C 0 0 0 0 0 0 -0.2888 2.8448 0.1397 C 0 0 0 0 0 0 0.3459 3.7827 1.1791 C 0 0 2 0 0 0 1.8716 3.9063 0.9249 C 0 0 2 0 0 0 2.3326 4.5667 1.6602 H 0 0 0 0 0 0 2.2254 4.3821 -0.4807 C 0 0 0 0 0 0 1.9020 5.4766 -0.9316 O 0 0 0 0 0 0 0.1634 3.1483 2.5630 C 0 0 0 0 0 0 0.7352 1.8571 2.6173 C 0 0 0 0 0 0 0.7214 1.0471 3.7593 C 0 0 0 0 0 0 0.0730 1.6529 4.8654 C 0 0 0 0 0 0 -0.5027 2.9537 4.8107 C 0 0 0 0 0 0 -0.4799 3.7609 3.6451 C 0 0 0 0 0 0 3.2439 1.0412 -5.8658 H 0 0 0 0 0 0 3.6108 0.3817 -4.2815 H 0 0 0 0 0 0 2.2677 1.5048 -4.4870 H 0 0 0 0 0 0 3.9343 3.3404 -5.1121 H 0 0 0 0 0 0 5.2205 2.1749 -4.9785 H 0 0 0 0 0 0 5.9789 4.1492 -3.4865 H 0 0 0 0 0 0 5.6482 3.8656 -1.7968 H 0 0 0 0 0 0 6.5868 1.5477 -1.9322 H 0 0 0 0 0 0 7.0147 1.8145 -3.6223 H 0 0 0 0 0 0 7.7653 2.7747 -2.3639 H 0 0 0 0 0 0 2.3400 3.3000 -3.1022 H 0 0 0 0 0 0 3.4202 4.6252 -2.8338 H 0 0 0 0 0 0 1.7672 0.4553 1.3293 H 0 0 0 0 0 0 0.3307 -0.4908 -0.5923 H 0 0 0 0 0 0 -1.4789 0.1045 -2.2518 H 0 0 0 0 0 0 -2.4618 2.3518 -2.3528 H 0 0 0 0 0 0 -1.7269 4.2047 -0.8024 H 0 0 0 0 0 0 -0.1359 4.7618 1.1484 H 0 0 0 0 0 0 1.1531 0.0573 3.7994 H 0 0 0 0 0 0 0.0081 1.1001 5.7920 H 0 0 0 0 0 0 -0.9837 3.3417 5.6975 H 0 0 0 0 0 0 -0.9214 4.7464 3.6017 H 0 0 0 0 0 0 4.3948 2.7754 -3.1119 N 0 3 0 0 0 0 4.3529 1.8904 -2.6119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 51 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 51 1 0 0 0 6 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03970006 > 9_R_7_19_11_10 > 11_ANS_9_12_24_41 > 18_ANS_17_19_23_46 > 19_S_21_9_18_20 > 46.612 > 6.47111e-05 > 1 > 9_R_7_19_11_10 > 11_ANS_9_12_24_41 > 18_ANS_17_19_23_46 > 19_S_21_9_18_20 > 9_R_7_19_11_10 > 11_ANS_9_12_24_41 > 18_ANS_17_19_23_46 > 19_S_21_9_18_20 > ZINC03970006-2933 $$$$ ZINC03970044 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.2883 2.1723 3.5822 C 0 0 0 0 0 0 -1.6912 2.8248 3.5554 C 0 0 0 0 0 0 -1.5305 4.3560 3.4692 C 0 0 0 0 0 0 -2.4366 2.4672 4.8569 C 0 0 0 0 0 0 -2.5426 2.3571 2.3522 C 0 0 0 0 0 0 -3.6869 2.7980 2.2187 O 0 0 0 0 0 0 -1.9868 1.4928 1.4880 N 0 0 0 0 0 0 -2.5640 0.8990 0.3301 C 0 0 0 0 0 0 -2.5043 -0.5105 0.2716 C 0 0 0 0 0 0 -2.9760 -1.2073 -0.8549 C 0 0 0 0 0 0 -3.4884 -0.4985 -1.9539 C 0 0 0 0 0 0 -3.5345 0.9069 -1.9197 C 0 0 0 0 0 0 -3.0965 1.6244 -0.7809 C 0 0 0 0 0 0 -3.1279 3.1301 -0.8212 C 0 0 0 0 0 0 -2.0797 3.7584 -0.6813 O 0 0 0 0 0 0 -4.3289 3.7556 -0.9431 N 0 0 0 0 0 0 -5.6538 3.1279 -0.8731 C 0 0 0 0 0 0 -6.2902 3.3570 0.5127 C 0 0 0 0 0 0 -4.8985 5.4606 0.6905 C 0 0 0 0 0 0 -4.4346 5.2020 -0.7517 C 0 0 0 0 0 0 -6.5036 4.8809 2.4607 C 0 0 0 0 0 0 -7.9501 4.5113 2.7277 C 0 0 0 0 0 0 -8.9789 5.4437 2.4699 C 0 0 0 0 0 0 -10.3230 5.0914 2.6986 C 0 0 0 0 0 0 -10.6433 3.8105 3.1869 C 0 0 0 0 0 0 -9.6197 2.8816 3.4530 C 0 0 0 0 0 0 -8.2747 3.2306 3.2262 C 0 0 0 0 0 0 0.2937 2.4180 2.6921 H 0 0 0 0 0 0 0.2878 2.5235 4.4394 H 0 0 0 0 0 0 -0.3434 1.0858 3.6655 H 0 0 0 0 0 0 -2.4925 4.8676 3.5096 H 0 0 0 0 0 0 -0.9265 4.7383 4.2930 H 0 0 0 0 0 0 -1.0393 4.6523 2.5406 H 0 0 0 0 0 0 -2.5810 1.3898 4.9506 H 0 0 0 0 0 0 -1.8820 2.7980 5.7358 H 0 0 0 0 0 0 -3.4219 2.9329 4.9028 H 0 0 0 0 0 0 -1.0748 1.1520 1.7546 H 0 0 0 0 0 0 -2.0916 -1.0755 1.0957 H 0 0 0 0 0 0 -2.9254 -2.2868 -0.8837 H 0 0 0 0 0 0 -3.8278 -1.0339 -2.8302 H 0 0 0 0 0 0 -3.9004 1.4375 -2.7875 H 0 0 0 0 0 0 -6.2834 3.5656 -1.6494 H 0 0 0 0 0 0 -5.6514 2.0608 -1.0863 H 0 0 0 0 0 0 -5.8523 2.6595 1.2235 H 0 0 0 0 0 0 -7.3445 3.0799 0.4628 H 0 0 0 0 0 0 -4.1134 5.1457 1.3795 H 0 0 0 0 0 0 -5.0220 6.5334 0.8469 H 0 0 0 0 0 0 -3.4936 5.7226 -0.9450 H 0 0 0 0 0 0 -5.1430 5.6187 -1.4694 H 0 0 0 0 0 0 -5.8351 4.2568 3.0579 H 0 0 0 0 0 0 -6.3479 5.9068 2.7995 H 0 0 0 0 0 0 -8.7558 6.4373 2.1071 H 0 0 0 0 0 0 -11.1137 5.8045 2.5084 H 0 0 0 0 0 0 -11.6756 3.5433 3.3678 H 0 0 0 0 0 0 -9.8704 1.9027 3.8386 H 0 0 0 0 0 0 -7.5012 2.5064 3.4439 H 0 0 0 0 0 0 -6.1750 4.7614 1.0177 N 0 3 0 0 0 0 -6.8986 5.2740 0.5350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 57 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 57 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03970044 > 54.5067 > 9.58854e-05 > 1 > ZINC03970044-2934 $$$$ ZINC03970061 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.0216 4.8862 3.4912 C 0 0 0 0 0 0 -1.4017 5.0192 3.7400 C 0 0 0 0 0 0 -2.3256 4.8602 2.6885 C 0 0 0 0 0 0 -1.8721 4.5621 1.3851 C 0 0 0 0 0 0 -0.4904 4.4376 1.1391 C 0 0 0 0 0 0 0.4340 4.5968 2.1902 C 0 0 0 0 0 0 -2.7546 4.4089 0.3465 O 0 0 0 0 0 0 -3.7114 3.4320 0.4544 C 0 0 0 0 0 0 -3.3683 2.0974 0.7582 C 0 0 0 0 0 0 -4.3718 1.1149 0.8514 C 0 0 0 0 0 0 -5.7199 1.4606 0.6342 C 0 0 0 0 0 0 -6.0743 2.7936 0.3194 C 0 0 0 0 0 0 -5.0600 3.7717 0.2310 C 0 0 0 0 0 0 -7.4714 3.1875 0.0786 C 0 0 0 0 0 0 -8.4425 2.3462 0.1427 N 0 0 0 0 0 0 -9.6913 2.8063 -0.1000 N 0 0 0 0 0 0 -10.7751 2.0179 -0.0640 C 0 0 0 0 0 0 -10.7497 0.8126 0.1961 O 0 0 0 0 0 0 -12.1352 2.6405 -0.3626 C 0 0 0 0 0 0 -13.7617 1.2022 -1.5965 C 0 0 0 0 0 0 -14.6709 -0.0294 -1.4381 C 0 0 0 0 0 0 -15.6387 0.2445 -0.4325 O 0 0 0 0 0 0 -15.0639 0.4765 0.8475 C 0 0 0 0 0 0 -14.1667 1.7247 0.7683 C 0 0 0 0 0 0 0.6880 5.0096 4.2971 H 0 0 0 0 0 0 -1.7506 5.2452 4.7372 H 0 0 0 0 0 0 -3.3827 4.9656 2.8821 H 0 0 0 0 0 0 -0.1402 4.2187 0.1410 H 0 0 0 0 0 0 1.4927 4.4991 1.9975 H 0 0 0 0 0 0 -2.3342 1.8280 0.9217 H 0 0 0 0 0 0 -4.1054 0.0947 1.0879 H 0 0 0 0 0 0 -6.4770 0.6925 0.7082 H 0 0 0 0 0 0 -5.3024 4.7963 -0.0103 H 0 0 0 0 0 0 -7.6650 4.2344 -0.1617 H 0 0 0 0 0 0 -9.7562 3.7911 -0.3163 H 0 0 0 0 0 0 -12.3374 3.4237 0.3700 H 0 0 0 0 0 0 -12.1151 3.1109 -1.3471 H 0 0 0 0 0 0 -14.3421 2.0465 -1.9734 H 0 0 0 0 0 0 -12.9844 0.9918 -2.3334 H 0 0 0 0 0 0 -14.0934 -0.9188 -1.1788 H 0 0 0 0 0 0 -15.1833 -0.2448 -2.3766 H 0 0 0 0 0 0 -14.4991 -0.3983 1.1752 H 0 0 0 0 0 0 -15.8627 0.6302 1.5741 H 0 0 0 0 0 0 -13.6811 1.8885 1.7321 H 0 0 0 0 0 0 -14.7747 2.6072 0.5604 H 0 0 0 0 0 0 -13.1447 1.5550 -0.2939 N 0 3 0 0 0 0 -12.5444 0.7732 -0.0216 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03970061 > 32.6588 > 0.000116765 > 1 > ZINC03970061-2935 $$$$ ZINC03970089 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 7.2702 7.1301 7.8829 C 0 0 0 0 0 0 6.9973 7.6674 6.6100 C 0 0 0 0 0 0 6.4332 6.8533 5.6084 C 0 0 0 0 0 0 6.1441 5.5008 5.8754 C 0 0 0 0 0 0 6.4122 4.9641 7.1531 C 0 0 0 0 0 0 6.9761 5.7796 8.1543 C 0 0 0 0 0 0 5.4388 4.5099 4.5932 S 0 0 0 0 0 0 5.8560 2.7825 4.9443 C 0 0 0 0 0 0 5.5333 1.9477 3.7132 C 0 0 0 0 0 0 4.2864 1.2867 3.6616 C 0 0 0 0 0 0 3.9241 0.5200 2.5375 C 0 0 0 0 0 0 4.8218 0.4230 1.4538 C 0 0 0 0 0 0 6.0754 1.0711 1.4802 C 0 0 0 0 0 0 6.4277 1.8474 2.6130 C 0 0 0 0 0 0 7.6747 2.5119 2.5790 C 0 0 0 0 0 0 8.4977 2.3558 1.4498 C 0 0 0 0 0 0 8.0551 1.5532 0.3871 C 0 0 0 0 0 0 6.8639 0.9244 0.3937 N 0 0 0 0 0 0 4.5069 -0.2798 0.3216 O 0 0 0 0 0 0 2.5781 -0.1841 2.4820 C 0 0 0 0 0 0 0.9224 -0.9855 0.8149 C 0 0 0 0 0 0 0.4273 -0.8017 -0.6308 C 0 0 0 0 0 0 -0.1145 0.6169 -0.8574 C 0 0 0 0 0 0 0.9419 1.6574 -0.4593 C 0 0 0 0 0 0 1.4258 1.4342 0.9841 C 0 0 0 0 0 0 7.7019 7.7555 8.6520 H 0 0 0 0 0 0 7.2196 8.7043 6.4021 H 0 0 0 0 0 0 6.2244 7.2690 4.6333 H 0 0 0 0 0 0 6.1853 3.9359 7.3857 H 0 0 0 0 0 0 7.1812 5.3714 9.1336 H 0 0 0 0 0 0 5.2743 2.4399 5.8008 H 0 0 0 0 0 0 6.9048 2.6881 5.2265 H 0 0 0 0 0 0 3.6075 1.3818 4.4996 H 0 0 0 0 0 0 8.0110 3.1449 3.3864 H 0 0 0 0 0 0 9.4586 2.8507 1.3931 H 0 0 0 0 0 0 8.6686 1.4192 -0.4927 H 0 0 0 0 0 0 5.3105 -0.2159 -0.2070 H 0 0 0 0 0 0 1.9259 0.1374 3.2957 H 0 0 0 0 0 0 2.7701 -1.2487 2.6256 H 0 0 0 0 0 0 0.0818 -0.9331 1.5094 H 0 0 0 0 0 0 1.3573 -1.9813 0.9183 H 0 0 0 0 0 0 -0.3491 -1.5352 -0.8560 H 0 0 0 0 0 0 1.2415 -1.0001 -1.3306 H 0 0 0 0 0 0 -0.3973 0.7492 -1.9034 H 0 0 0 0 0 0 -1.0247 0.7668 -0.2738 H 0 0 0 0 0 0 1.7883 1.6055 -1.1469 H 0 0 0 0 0 0 0.5299 2.6628 -0.5635 H 0 0 0 0 0 0 0.6116 1.6265 1.6852 H 0 0 0 0 0 0 2.2110 2.1576 1.2110 H 0 0 0 0 0 0 1.9303 0.0466 1.1698 N 0 3 0 0 0 0 2.7232 -0.0717 0.5351 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03970089 > 3.25803 > 7.88101e-05 > 1 > ZINC03970089-2936 $$$$ ZINC03970145 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.6396 14.2839 -7.2815 C 0 0 0 0 0 0 4.9905 12.9202 -7.0396 C 0 0 0 0 0 0 5.7005 12.2661 -5.9978 O 0 0 0 0 0 0 5.2996 11.0034 -5.6219 C 0 0 0 0 0 0 6.0495 10.3735 -4.6116 C 0 0 0 0 0 0 5.7162 9.0837 -4.1588 C 0 0 0 0 0 0 4.6140 8.3895 -4.7127 C 0 0 0 0 0 0 3.8599 9.0221 -5.7308 C 0 0 0 0 0 0 4.1972 10.3132 -6.1804 C 0 0 0 0 0 0 4.2633 7.0802 -4.2498 N 0 0 0 0 0 0 5.1364 6.0883 -3.9984 C 0 0 0 0 0 0 6.3553 6.1192 -4.1197 O 0 0 0 0 0 0 4.4264 4.8433 -3.4781 C 0 0 0 0 0 0 2.9453 5.2392 -3.5400 C 0 0 2 0 0 0 2.4063 4.6667 -4.2972 H 0 0 0 0 0 0 3.0101 6.6849 -3.9831 C 0 0 0 0 0 0 1.9950 7.3732 -3.9074 O 0 0 0 0 0 0 1.8174 3.9022 -1.7618 C 0 0 0 0 0 0 1.0562 3.9925 -0.4299 C 0 0 0 0 0 0 0.7312 2.6159 0.1140 C 0 0 0 0 0 0 -0.5920 2.1287 0.0529 C 0 0 0 0 0 0 -0.8975 0.8517 0.5567 C 0 0 0 0 0 0 0.1177 0.0601 1.1221 C 0 0 0 0 0 0 1.4386 0.5426 1.1861 C 0 0 0 0 0 0 1.7593 1.8281 0.6830 C 0 0 0 0 0 0 3.0303 2.3661 0.7014 O 0 0 0 0 0 0 4.0422 1.6566 1.4069 C 0 0 0 0 0 0 5.1272 14.8261 -8.0763 H 0 0 0 0 0 0 5.6060 14.8977 -6.3811 H 0 0 0 0 0 0 6.6846 14.1726 -7.5715 H 0 0 0 0 0 0 5.0275 12.3291 -7.9561 H 0 0 0 0 0 0 3.9445 13.0566 -6.7608 H 0 0 0 0 0 0 6.8960 10.8908 -4.1829 H 0 0 0 0 0 0 6.3274 8.6424 -3.3845 H 0 0 0 0 0 0 3.0118 8.5308 -6.1854 H 0 0 0 0 0 0 3.5933 10.7556 -6.9579 H 0 0 0 0 0 0 4.7793 4.6125 -2.4723 H 0 0 0 0 0 0 4.6527 3.9966 -4.1282 H 0 0 0 0 0 0 2.7098 3.2856 -1.6451 H 0 0 0 0 0 0 1.1919 3.4090 -2.5083 H 0 0 0 0 0 0 0.1318 4.5601 -0.5491 H 0 0 0 0 0 0 1.6452 4.5205 0.3224 H 0 0 0 0 0 0 -1.3869 2.7254 -0.3714 H 0 0 0 0 0 0 -1.9116 0.4780 0.5152 H 0 0 0 0 0 0 -0.1178 -0.9206 1.5117 H 0 0 0 0 0 0 2.1856 -0.0996 1.6282 H 0 0 0 0 0 0 4.9650 2.2365 1.3980 H 0 0 0 0 0 0 3.7661 1.4964 2.4504 H 0 0 0 0 0 0 4.2553 0.6944 0.9390 H 0 0 0 0 0 0 2.2206 5.2371 -2.2471 N 0 3 0 0 0 0 1.3932 5.8050 -2.4066 H 0 0 0 0 0 0 2.7681 5.7127 -1.5430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03970145 > 14_R_50_16_13_15 > 15.7133 > 9.98526e-05 > 1 > 14_R_50_16_13_15 > 14_R_50_16_13_15 > ZINC03970145-2937 $$$$ ZINC03970146 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.7384 6.3927 9.0483 C 0 0 0 0 0 0 1.6395 5.2396 8.0482 C 0 0 0 0 0 0 0.7455 5.6217 7.0125 O 0 0 0 0 0 0 0.5097 4.7318 5.9883 C 0 0 0 0 0 0 -0.3673 5.1522 4.9715 C 0 0 0 0 0 0 -0.6693 4.3141 3.8822 C 0 0 0 0 0 0 -0.0965 3.0230 3.7882 C 0 0 0 0 0 0 0.7856 2.5994 4.8112 C 0 0 0 0 0 0 1.0866 3.4425 5.8981 C 0 0 0 0 0 0 -0.3985 2.1614 2.6848 N 0 0 0 0 0 0 0.5156 1.4667 1.9847 C 0 0 0 0 0 0 1.7315 1.4740 2.1364 O 0 0 0 0 0 0 -0.1363 0.6563 0.8700 C 0 0 0 0 0 0 -1.6320 0.9240 1.0802 C 0 0 1 0 0 0 -2.1560 0.0290 1.4211 H 0 0 0 0 0 0 -1.6314 1.9363 2.2062 C 0 0 0 0 0 0 -2.6725 2.5380 2.4592 O 0 0 0 0 0 0 -2.6962 0.6492 -1.1594 C 0 0 0 0 0 0 -3.4865 1.3749 -2.2598 C 0 0 0 0 0 0 -3.9111 0.4191 -3.3567 C 0 0 0 0 0 0 -3.2565 0.4462 -4.6069 C 0 0 0 0 0 0 -3.6475 -0.4389 -5.6275 C 0 0 0 0 0 0 -4.6926 -1.3519 -5.4010 C 0 0 0 0 0 0 -5.3491 -1.3815 -4.1561 C 0 0 0 0 0 0 -4.9653 -0.4940 -3.1201 C 0 0 0 0 0 0 -5.5535 -0.4691 -1.8720 O 0 0 0 0 0 0 -6.7179 -1.2615 -1.6694 C 0 0 0 0 0 0 2.1107 7.2968 8.5660 H 0 0 0 0 0 0 0.7633 6.6205 9.4793 H 0 0 0 0 0 0 2.4165 6.1451 9.8651 H 0 0 0 0 0 0 1.2752 4.3449 8.5555 H 0 0 0 0 0 0 2.6277 5.0238 7.6388 H 0 0 0 0 0 0 -0.8115 6.1352 5.0335 H 0 0 0 0 0 0 -1.3463 4.6871 3.1282 H 0 0 0 0 0 0 1.2503 1.6241 4.7777 H 0 0 0 0 0 0 1.7674 3.0764 6.6515 H 0 0 0 0 0 0 0.1135 -0.3988 0.9919 H 0 0 0 0 0 0 0.2402 0.9933 -0.0964 H 0 0 0 0 0 0 -1.7903 0.2140 -1.5853 H 0 0 0 0 0 0 -3.2832 -0.1792 -0.7592 H 0 0 0 0 0 0 -4.3856 1.8408 -1.8517 H 0 0 0 0 0 0 -2.8946 2.1812 -2.6959 H 0 0 0 0 0 0 -2.4563 1.1456 -4.8025 H 0 0 0 0 0 0 -3.1507 -0.4169 -6.5878 H 0 0 0 0 0 0 -4.9949 -2.0306 -6.1864 H 0 0 0 0 0 0 -6.1456 -2.0989 -4.0263 H 0 0 0 0 0 0 -6.4938 -2.3266 -1.7431 H 0 0 0 0 0 0 -7.1116 -1.0782 -0.6697 H 0 0 0 0 0 0 -7.5041 -1.0086 -2.3826 H 0 0 0 0 0 0 -2.3431 1.5616 -0.0532 N 0 3 0 0 0 0 -1.8187 2.3543 -0.3953 H 0 0 0 0 0 0 -3.1992 1.9302 0.3529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03970146 > 14_S_50_16_13_15 > 16.1669 > 6.25332e-05 > 1 > 14_S_50_16_13_15 > 14_S_50_16_13_15 > ZINC03970146-2938 $$$$ ZINC03970150 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.0695 1.8626 8.7824 C 0 0 0 0 0 0 -2.9008 2.9053 7.8317 O 0 0 0 0 0 0 -3.9433 3.1755 6.9744 C 0 0 0 0 0 0 -5.1395 2.4201 6.9050 C 0 0 0 0 0 0 -6.1553 2.7800 5.9986 C 0 0 0 0 0 0 -5.9831 3.8852 5.1441 C 0 0 0 0 0 0 -4.7856 4.6300 5.1814 C 0 0 0 0 0 0 -3.7851 4.2808 6.1167 C 0 0 0 0 0 0 -4.6187 5.8226 4.2840 C 0 0 0 0 0 0 -5.5486 6.6124 4.1424 O 0 0 0 0 0 0 -3.4439 5.9839 3.6249 N 0 0 0 0 0 0 -3.1444 7.2351 2.9187 C 0 0 0 0 0 0 -3.3132 7.0377 1.4037 C 0 0 0 0 0 0 -2.6815 4.6502 1.6931 C 0 0 0 0 0 0 -2.5620 4.8825 3.2135 C 0 0 0 0 0 0 -2.5933 5.7131 -0.5543 C 0 0 0 0 0 0 -1.4374 4.8580 -1.0640 C 0 0 0 0 0 0 -1.6154 3.5445 -1.5872 C 0 0 0 0 0 0 -2.8831 2.9106 -1.6703 C 0 0 0 0 0 0 -3.0073 1.6095 -2.1938 C 0 0 0 0 0 0 -1.8717 0.9158 -2.6436 C 0 0 0 0 0 0 -0.6079 1.5248 -2.5677 C 0 0 0 0 0 0 -0.4766 2.8265 -2.0427 C 0 0 0 0 0 0 0.8038 3.4038 -1.9743 C 0 0 0 0 0 0 0.9748 4.6906 -1.4416 C 0 0 0 0 0 0 -0.1410 5.4240 -0.9770 C 0 0 0 0 0 0 -0.0387 6.6730 -0.3962 O 0 0 0 0 0 0 1.2095 7.3533 -0.4891 C 0 0 0 0 0 0 -2.1830 1.8036 9.4137 H 0 0 0 0 0 0 -3.9248 2.0497 9.4333 H 0 0 0 0 0 0 -3.1912 0.8944 8.2950 H 0 0 0 0 0 0 -5.3080 1.5670 7.5450 H 0 0 0 0 0 0 -7.0734 2.2102 5.9672 H 0 0 0 0 0 0 -6.7774 4.1647 4.4652 H 0 0 0 0 0 0 -2.8792 4.8650 6.1908 H 0 0 0 0 0 0 -2.1214 7.5339 3.1532 H 0 0 0 0 0 0 -3.7682 8.0648 3.2610 H 0 0 0 0 0 0 -3.0329 7.9559 0.8840 H 0 0 0 0 0 0 -4.3650 6.8544 1.1732 H 0 0 0 0 0 0 -3.6660 4.2358 1.4665 H 0 0 0 0 0 0 -1.9529 3.8959 1.3906 H 0 0 0 0 0 0 -1.5352 5.1348 3.4837 H 0 0 0 0 0 0 -2.7747 3.9413 3.7208 H 0 0 0 0 0 0 -2.5150 6.6806 -1.0543 H 0 0 0 0 0 0 -3.5796 5.3432 -0.8217 H 0 0 0 0 0 0 -3.7984 3.3770 -1.3493 H 0 0 0 0 0 0 -3.9787 1.1388 -2.2571 H 0 0 0 0 0 0 -1.9686 -0.0820 -3.0491 H 0 0 0 0 0 0 0.2605 0.9835 -2.9169 H 0 0 0 0 0 0 1.6676 2.8557 -2.3245 H 0 0 0 0 0 0 1.9800 5.0833 -1.3956 H 0 0 0 0 0 0 1.9836 6.8497 0.0917 H 0 0 0 0 0 0 1.5405 7.4467 -1.5248 H 0 0 0 0 0 0 1.1041 8.3614 -0.0880 H 0 0 0 0 0 0 -2.4869 5.9047 0.9123 N 0 3 0 0 0 0 -1.5202 6.1819 1.0409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 55 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 55 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03970150 > 54.2007 > 7.26821e-05 > 1 > ZINC03970150-2939 $$$$ ZINC03970159 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.5637 9.4994 1.8462 C 0 0 0 0 0 0 1.3116 8.4660 1.0000 C 0 0 0 0 0 0 0.5231 7.2912 0.9145 O 0 0 0 0 0 0 0.8835 6.2826 0.1136 C 0 0 0 0 0 0 1.9309 6.2776 -0.5386 O 0 0 0 0 0 0 -0.0665 5.1811 0.1020 C 0 0 0 0 0 0 0.1546 3.7555 -0.0527 C 0 0 0 0 0 0 -1.1414 3.1725 -0.0434 C 0 0 0 0 0 0 -1.3840 1.8032 -0.2107 C 0 0 0 0 0 0 -0.2944 0.9408 -0.4006 C 0 0 0 0 0 0 1.0141 1.4618 -0.3926 C 0 0 0 0 0 0 1.2516 2.8491 -0.1991 C 0 0 0 0 0 0 2.6938 3.3417 -0.0990 C 0 0 0 0 0 0 3.0724 3.1251 -2.5659 C 0 0 0 0 0 0 3.5820 3.8812 -3.8049 C 0 0 0 0 0 0 4.9180 4.3103 -3.5766 O 0 0 0 0 0 0 5.0326 5.2040 -2.4776 C 0 0 0 0 0 0 4.5888 4.4723 -1.2002 C 0 0 0 0 0 0 2.0608 0.6093 -0.5821 O 0 0 0 0 0 0 -2.0926 4.1420 0.1450 O 0 0 0 0 0 0 -1.4384 5.3381 0.2193 C 0 0 0 0 0 0 -2.3008 6.5093 0.3585 C 0 0 0 0 0 0 -2.2000 7.5987 -0.5353 C 0 0 0 0 0 0 -3.0344 8.7246 -0.3912 C 0 0 0 0 0 0 -3.9846 8.7673 0.6463 C 0 0 0 0 0 0 -4.1019 7.6818 1.5345 C 0 0 0 0 0 0 -3.2655 6.5578 1.3874 C 0 0 0 0 0 0 1.1356 10.4236 1.9304 H 0 0 0 0 0 0 -0.4027 9.7438 1.4033 H 0 0 0 0 0 0 0.3824 9.1259 2.8544 H 0 0 0 0 0 0 2.2778 8.2328 1.4492 H 0 0 0 0 0 0 1.4972 8.8665 0.0022 H 0 0 0 0 0 0 -2.3980 1.4291 -0.1982 H 0 0 0 0 0 0 -0.4790 -0.1162 -0.5417 H 0 0 0 0 0 0 2.7509 4.0593 0.7204 H 0 0 0 0 0 0 3.3592 2.5295 0.1972 H 0 0 0 0 0 0 3.6376 2.2004 -2.4338 H 0 0 0 0 0 0 2.0338 2.8366 -2.7318 H 0 0 0 0 0 0 2.9446 4.7373 -4.0333 H 0 0 0 0 0 0 3.5628 3.2291 -4.6790 H 0 0 0 0 0 0 4.4342 6.1006 -2.6496 H 0 0 0 0 0 0 6.0709 5.5256 -2.3879 H 0 0 0 0 0 0 4.6499 5.1538 -0.3498 H 0 0 0 0 0 0 5.2677 3.6425 -0.9937 H 0 0 0 0 0 0 1.8209 -0.3093 -0.5903 H 0 0 0 0 0 0 -1.4801 7.5738 -1.3393 H 0 0 0 0 0 0 -2.9510 9.5544 -1.0783 H 0 0 0 0 0 0 -4.6285 9.6286 0.7572 H 0 0 0 0 0 0 -4.8361 7.7097 2.3272 H 0 0 0 0 0 0 -3.3642 5.7271 2.0714 H 0 0 0 0 0 0 3.2012 3.9667 -1.3469 N 0 3 0 0 0 0 2.6215 4.7930 -1.4687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 21 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 51 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03970159 > 8.20123 > 0.000102519 > 1 > ZINC03970159-2940 $$$$ ZINC03970160 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.1877 4.7748 -0.4721 C 0 0 0 0 0 0 0.8799 4.7080 1.0099 C 0 0 0 0 0 0 0.7903 5.8947 1.7640 C 0 0 0 0 0 0 0.5194 5.8385 3.1457 C 0 0 0 0 0 0 0.3233 4.5906 3.7712 C 0 0 0 0 0 0 0.3778 3.3981 3.0183 C 0 0 0 0 0 0 0.6837 3.4626 1.6395 C 0 0 0 0 0 0 0.1607 2.0767 3.7017 C 0 0 0 0 0 0 0.8200 1.8186 4.7111 O 0 0 0 0 0 0 -0.7595 1.2074 3.1891 N 0 0 0 0 0 0 -1.8793 1.6659 2.3389 C 0 0 0 0 0 0 -1.8534 1.0012 0.9499 C 0 0 0 0 0 0 -2.9633 1.5213 0.0611 C 0 0 0 0 0 0 -4.1247 0.7506 -0.1588 C 0 0 0 0 0 0 -5.1540 1.2456 -0.9831 C 0 0 0 0 0 0 -5.0266 2.5109 -1.5880 C 0 0 0 0 0 0 -3.8692 3.2822 -1.3691 C 0 0 0 0 0 0 -2.8386 2.7888 -0.5463 C 0 0 0 0 0 0 -0.7801 -0.1401 3.6274 C 0 0 0 0 0 0 -1.9092 -0.7888 3.9979 C 0 0 0 0 0 0 -1.8863 -2.2728 4.3467 C 0 0 1 0 0 0 -2.7068 -2.5118 5.0260 H 0 0 0 0 0 0 -1.9082 -3.0849 3.0438 C 0 0 0 0 0 0 -0.4311 -3.1163 2.6074 C 0 0 0 0 0 0 0.3432 -2.4398 3.7611 C 0 0 1 0 0 0 1.3120 -2.9162 3.9258 H 0 0 0 0 0 0 0.5429 -0.9236 3.5075 C 0 0 0 0 0 0 -0.4550 -3.8454 5.6657 C 0 0 0 0 0 0 0.4505 7.1163 3.9566 C 0 0 0 0 0 0 1.6747 3.8619 -0.8158 H 0 0 0 0 0 0 0.2687 4.9111 -1.0427 H 0 0 0 0 0 0 1.8531 5.6107 -0.6914 H 0 0 0 0 0 0 0.9430 6.8517 1.2843 H 0 0 0 0 0 0 0.1256 4.5458 4.8335 H 0 0 0 0 0 0 0.7756 2.5569 1.0599 H 0 0 0 0 0 0 -1.8927 2.7486 2.2115 H 0 0 0 0 0 0 -2.8339 1.4676 2.8232 H 0 0 0 0 0 0 -1.9445 -0.0818 1.0382 H 0 0 0 0 0 0 -0.9031 1.1838 0.4490 H 0 0 0 0 0 0 -4.2364 -0.2216 0.2977 H 0 0 0 0 0 0 -6.0434 0.6562 -1.1545 H 0 0 0 0 0 0 -5.8166 2.8903 -2.2206 H 0 0 0 0 0 0 -3.7732 4.2536 -1.8332 H 0 0 0 0 0 0 -1.9560 3.3915 -0.3828 H 0 0 0 0 0 0 -2.8721 -0.2982 4.0415 H 0 0 0 0 0 0 -2.2685 -4.0985 3.2277 H 0 0 0 0 0 0 -2.5592 -2.6470 2.2844 H 0 0 0 0 0 0 -0.2751 -2.6071 1.6546 H 0 0 0 0 0 0 -0.1036 -4.1486 2.4725 H 0 0 0 0 0 0 0.9994 -0.7470 2.5315 H 0 0 0 0 0 0 1.2569 -0.5554 4.2453 H 0 0 0 0 0 0 -0.6663 -4.7034 5.0259 H 0 0 0 0 0 0 0.5478 -3.9725 6.0762 H 0 0 0 0 0 0 -1.1575 -3.8653 6.5001 H 0 0 0 0 0 0 1.4458 7.3958 4.3029 H 0 0 0 0 0 0 0.0538 7.9364 3.3570 H 0 0 0 0 0 0 -0.1945 6.9955 4.8273 H 0 0 0 0 0 0 -0.5556 -2.5620 4.9291 N 0 3 2 0 0 0 -0.3258 -1.8219 5.5805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 58 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 58 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 58 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03970160 > 21_R_58_20_23_22 > 25_S_58_27_24_26 > 58_S_21_25_28_59 > 94.9529 > 5.31351e-05 > 1 > 21_R_58_20_23_22 > 25_S_58_27_24_26 > 58_S_21_25_28_59 > 21_R_58_20_23_22 > 25_S_58_27_24_26 > 58_S_21_25_28_59 > ZINC03970160-2941 $$$$ ZINC03970161 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.6100 1.8373 -2.6526 C 0 0 0 0 0 0 -0.4461 1.7457 -1.2746 C 0 0 0 0 0 0 0.1348 1.1276 0.0127 C 0 0 0 0 0 0 -0.6376 1.5829 1.2340 C 0 0 0 0 0 0 -0.2632 2.7606 1.9095 C 0 0 0 0 0 0 -0.9948 3.1935 3.0299 C 0 0 0 0 0 0 -2.1116 2.4547 3.4924 C 0 0 0 0 0 0 -2.4861 1.2678 2.8216 C 0 0 0 0 0 0 -1.7439 0.8385 1.6929 C 0 0 0 0 0 0 -3.5814 0.5912 3.3155 O 0 0 0 0 0 0 -3.8990 -0.6838 2.7795 C 0 0 0 0 0 0 -2.8751 2.8251 4.5793 O 0 0 0 0 0 0 -2.4971 3.9774 5.3174 C 0 0 0 0 0 0 -0.5955 1.5234 -3.7292 C 0 0 0 0 0 0 -0.1928 0.6297 -4.9216 C 0 0 0 0 0 0 -1.0575 0.8708 -6.0797 N 0 0 0 0 0 0 -2.2105 0.1985 -6.3114 C 0 0 0 0 0 0 -2.7163 -0.6637 -5.5960 O 0 0 0 0 0 0 -2.7733 0.7490 -7.5677 C 0 0 0 0 0 0 -3.9439 0.4112 -8.2664 C 0 0 0 0 0 0 -4.2125 1.1386 -9.4514 C 0 0 0 0 0 0 -3.3302 2.1597 -9.8965 C 0 0 0 0 0 0 -2.1586 2.4772 -9.1670 C 0 0 0 0 0 0 -1.9203 1.7360 -7.9981 C 0 0 0 0 0 0 -0.8116 1.8174 -7.0171 C 0 0 0 0 0 0 0.1210 2.6182 -7.0276 O 0 0 0 0 0 0 2.2373 1.5832 -1.7984 H 0 0 0 0 0 0 2.1223 1.4459 -3.5313 H 0 0 0 0 0 0 1.5902 2.9254 -2.7394 H 0 0 0 0 0 0 -1.5027 1.4728 -1.3128 H 0 0 0 0 0 0 -0.4187 2.8360 -1.2187 H 0 0 0 0 0 0 0.1071 0.0376 -0.0337 H 0 0 0 0 0 0 1.1797 1.4033 0.1578 H 0 0 0 0 0 0 0.5850 3.3446 1.5822 H 0 0 0 0 0 0 -0.6803 4.1006 3.5230 H 0 0 0 0 0 0 -2.0195 -0.0633 1.1693 H 0 0 0 0 0 0 -4.2008 -0.6124 1.7341 H 0 0 0 0 0 0 -3.0612 -1.3764 2.8710 H 0 0 0 0 0 0 -4.7365 -1.1063 3.3348 H 0 0 0 0 0 0 -1.4936 3.8747 5.7326 H 0 0 0 0 0 0 -2.5466 4.8781 4.7043 H 0 0 0 0 0 0 -3.1857 4.1101 6.1520 H 0 0 0 0 0 0 -1.6433 1.3155 -3.5018 H 0 0 0 0 0 0 -0.5487 2.5800 -4.0033 H 0 0 0 0 0 0 0.8408 0.8045 -5.2238 H 0 0 0 0 0 0 -0.2484 -0.4252 -4.6442 H 0 0 0 0 0 0 -4.6067 -0.3682 -7.9156 H 0 0 0 0 0 0 -5.1006 0.9146 -10.0265 H 0 0 0 0 0 0 -3.5572 2.7007 -10.8050 H 0 0 0 0 0 0 -1.4784 3.2520 -9.4936 H 0 0 0 0 0 0 0.2357 1.2827 -2.5163 N 0 3 1 0 0 0 0.3182 0.2781 -2.4295 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 51 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03970161 > 51_S_14_2_1_52 > 64.9704 > 0.000125078 > 1 > 51_S_14_2_1_52 > 51_S_14_2_1_52 > ZINC03970161-2942 $$$$ ZINC03970275 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.1509 4.2212 1.9527 C 0 0 0 0 0 0 -3.2551 3.8686 0.7831 C 0 0 0 0 0 0 -3.8144 3.3960 -0.4183 C 0 0 0 0 0 0 -2.9822 3.0869 -1.5091 C 0 0 0 0 0 0 -1.5814 3.2334 -1.4122 C 0 0 0 0 0 0 -1.0088 3.6767 -0.1872 C 0 0 0 0 0 0 -1.8580 4.0101 0.8919 C 0 0 0 0 0 0 0.4552 3.8490 0.0261 C 0 0 0 0 0 0 0.9166 4.9493 0.3280 O 0 0 0 0 0 0 1.3566 2.6692 -0.0440 C 0 0 0 0 0 0 1.0429 1.3667 0.0290 C 0 0 0 0 0 0 2.2558 0.5928 0.1161 C 0 0 0 0 0 0 2.3520 -0.6243 0.2418 O 0 0 0 0 0 0 3.2884 1.4562 0.0985 N 0 0 0 0 0 0 2.8575 2.8521 0.0017 C 0 0 1 0 0 0 3.0908 3.3733 0.9317 H 0 0 0 0 0 0 3.5003 3.5900 -1.1711 C 0 0 0 0 0 0 2.9826 3.4834 -2.4816 C 0 0 0 0 0 0 3.5894 4.1812 -3.5437 C 0 0 0 0 0 0 4.7252 4.9785 -3.3065 C 0 0 0 0 0 0 5.2649 5.0639 -2.0090 C 0 0 0 0 0 0 4.6605 4.3652 -0.9474 C 0 0 0 0 0 0 5.2274 4.3939 0.2847 F 0 0 0 0 0 0 4.7010 1.0914 0.2210 C 0 0 0 0 0 0 5.1963 1.2829 1.6679 C 0 0 0 0 0 0 7.5264 2.0265 1.2662 C 0 0 0 0 0 0 6.9929 0.6627 3.2355 C 0 0 0 0 0 0 -0.1641 0.7895 0.1122 O 0 0 0 0 0 0 -0.7429 2.9409 -2.6457 C 0 0 0 0 0 0 -4.2900 3.3526 2.5965 H 0 0 0 0 0 0 -3.7171 5.0257 2.5474 H 0 0 0 0 0 0 -5.1306 4.5525 1.6069 H 0 0 0 0 0 0 -4.8848 3.2816 -0.5143 H 0 0 0 0 0 0 -3.4346 2.7464 -2.4296 H 0 0 0 0 0 0 -1.4313 4.3754 1.8158 H 0 0 0 0 0 0 2.1181 2.8711 -2.6870 H 0 0 0 0 0 0 3.1811 4.1097 -4.5428 H 0 0 0 0 0 0 5.1856 5.5194 -4.1215 H 0 0 0 0 0 0 6.1450 5.6641 -1.8295 H 0 0 0 0 0 0 4.8389 0.0538 -0.0907 H 0 0 0 0 0 0 5.2772 1.6865 -0.4853 H 0 0 0 0 0 0 5.0018 2.2997 2.0157 H 0 0 0 0 0 0 4.6102 0.6240 2.3124 H 0 0 0 0 0 0 7.3704 2.9842 1.7669 H 0 0 0 0 0 0 8.5773 1.7565 1.3831 H 0 0 0 0 0 0 7.3547 2.1773 0.2002 H 0 0 0 0 0 0 6.4041 -0.1753 3.6129 H 0 0 0 0 0 0 8.0444 0.3841 3.3252 H 0 0 0 0 0 0 6.8154 1.5206 3.8869 H 0 0 0 0 0 0 -0.0219 -0.1456 0.1951 H 0 0 0 0 0 0 -0.1757 2.0195 -2.5204 H 0 0 0 0 0 0 -1.3723 2.8216 -3.5283 H 0 0 0 0 0 0 -0.0580 3.7642 -2.8491 H 0 0 0 0 0 0 6.6418 0.9732 1.8280 N 0 3 0 0 0 0 6.8187 0.1250 1.3049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 54 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 54 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 54 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03970275 > 15_R_14_17_10_16 > 61.5879 > 0.000133888 > 1 > 15_R_14_17_10_16 > 15_R_14_17_10_16 > ZINC03970275-2943 $$$$ ZINC03970275 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.0254 2.8428 2.0568 C 0 0 0 0 0 0 -2.9477 3.4192 1.1615 C 0 0 0 0 0 0 -3.2463 4.4824 0.2899 C 0 0 0 0 0 0 -2.2405 5.0266 -0.5285 C 0 0 0 0 0 0 -0.9259 4.5132 -0.4972 C 0 0 0 0 0 0 -0.6304 3.4134 0.3580 C 0 0 0 0 0 0 -1.6405 2.8970 1.1995 C 0 0 0 0 0 0 0.7159 2.7991 0.4659 C 0 0 0 0 0 0 1.3241 2.6733 1.5350 O 0 0 0 0 0 0 1.3517 2.2775 -0.8305 C 0 0 2 0 0 0 1.3421 0.7614 -0.7488 C 0 0 0 0 0 0 2.7229 0.3112 -0.2818 C 0 0 0 0 0 0 3.0348 -0.7894 0.1715 O 0 0 0 0 0 0 3.5167 1.3904 -0.3418 N 0 0 0 0 0 0 2.8697 2.5892 -0.8843 C 0 0 1 0 0 0 3.0935 3.4270 -0.2205 H 0 0 0 0 0 0 3.3889 2.9456 -2.2779 C 0 0 0 0 0 0 2.9128 2.2901 -3.4384 C 0 0 0 0 0 0 3.4106 2.6418 -4.7080 C 0 0 0 0 0 0 4.3909 3.6441 -4.8303 C 0 0 0 0 0 0 4.8799 4.2910 -3.6801 C 0 0 0 0 0 0 4.3850 3.9408 -2.4103 C 0 0 0 0 0 0 4.8837 4.5501 -1.3073 F 0 0 0 0 0 0 4.8592 1.4459 0.2360 C 0 0 0 0 0 0 4.7885 1.5479 1.7770 C 0 0 0 0 0 0 6.9032 2.7829 2.1930 C 0 0 0 0 0 0 6.0348 1.2170 3.8727 C 0 0 0 0 0 0 0.3932 0.0373 -1.0472 O 0 0 0 0 0 0 0.1194 5.1962 -1.3699 C 0 0 0 0 0 0 -3.8698 1.7755 2.2172 H 0 0 0 0 0 0 -4.0171 3.3416 3.0261 H 0 0 0 0 0 0 -5.0131 2.9732 1.6132 H 0 0 0 0 0 0 -4.2454 4.8936 0.2530 H 0 0 0 0 0 0 -2.4887 5.8554 -1.1768 H 0 0 0 0 0 0 -1.4164 2.0810 1.8732 H 0 0 0 0 0 0 2.1614 1.5157 -3.3830 H 0 0 0 0 0 0 3.0388 2.1428 -5.5930 H 0 0 0 0 0 0 4.7701 3.9141 -5.8062 H 0 0 0 0 0 0 5.6374 5.0560 -3.7717 H 0 0 0 0 0 0 5.4081 0.5514 -0.0663 H 0 0 0 0 0 0 5.3911 2.2930 -0.1954 H 0 0 0 0 0 0 4.2355 2.4413 2.0761 H 0 0 0 0 0 0 4.2147 0.6991 2.1558 H 0 0 0 0 0 0 6.3805 3.6572 2.5856 H 0 0 0 0 0 0 7.8778 2.7302 2.6814 H 0 0 0 0 0 0 7.0909 2.9512 1.1323 H 0 0 0 0 0 0 5.5469 0.2535 4.0314 H 0 0 0 0 0 0 7.0263 1.1542 4.3244 H 0 0 0 0 0 0 5.4654 1.9755 4.4133 H 0 0 0 0 0 0 0.8034 2.6227 -1.7047 H 0 0 0 0 0 0 0.2201 4.6846 -2.3273 H 0 0 0 0 0 0 -0.1740 6.2253 -1.5819 H 0 0 0 0 0 0 1.0938 5.2419 -0.8841 H 0 0 0 0 0 0 6.1256 1.5397 2.4272 N 0 3 0 0 0 0 6.6452 0.7782 2.0089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 50 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 54 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 54 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 54 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03970275 > 10_R_11_8_15_50 > 15_R_14_17_10_16 > 51.2172 > 9.67364e-05 > 1 > 10_R_11_8_15_50 > 15_R_14_17_10_16 > 10_R_11_8_15_50 > 15_R_14_17_10_16 > ZINC03970275-2944 $$$$ ZINC03970275 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.6236 8.0300 -2.5768 C 0 0 0 0 0 0 1.4579 7.3784 -1.2197 C 0 0 0 0 0 0 1.6829 8.1164 -0.0416 C 0 0 0 0 0 0 1.5136 7.5061 1.2151 C 0 0 0 0 0 0 1.1316 6.1508 1.3065 C 0 0 0 0 0 0 0.9261 5.3997 0.1234 C 0 0 0 0 0 0 1.0672 6.0283 -1.1311 C 0 0 0 0 0 0 0.5531 3.9802 0.1691 C 0 0 0 0 0 0 -0.7717 3.7692 0.2451 O 0 0 0 0 0 0 1.4695 2.9861 0.1396 C 0 0 0 0 0 0 1.1670 1.5618 0.2456 C 0 0 0 0 0 0 2.5033 0.8253 0.3317 C 0 0 0 0 0 0 2.6774 -0.3842 0.4833 O 0 0 0 0 0 0 3.4728 1.7523 0.2699 N 0 0 0 0 0 0 2.9843 3.1225 0.0877 C 0 0 1 0 0 0 3.2828 3.7218 0.9494 H 0 0 0 0 0 0 3.5180 3.7596 -1.1945 C 0 0 0 0 0 0 2.9775 3.4241 -2.4577 C 0 0 0 0 0 0 3.4637 4.0451 -3.6245 C 0 0 0 0 0 0 4.4974 4.9970 -3.5392 C 0 0 0 0 0 0 5.0540 5.3194 -2.2869 C 0 0 0 0 0 0 4.5713 4.6987 -1.1200 C 0 0 0 0 0 0 5.1478 4.9753 0.0749 F 0 0 0 0 0 0 4.9054 1.4432 0.3290 C 0 0 0 0 0 0 5.3431 0.9913 1.7401 C 0 0 0 0 0 0 7.7029 1.7720 1.7101 C 0 0 0 0 0 0 7.0797 -0.2259 2.9942 C 0 0 0 0 0 0 0.0526 1.0380 0.2884 O 0 0 0 0 0 0 0.9349 5.5247 2.6759 C 0 0 0 0 0 0 2.1153 7.3492 -3.2723 H 0 0 0 0 0 0 0.6492 8.2968 -2.9868 H 0 0 0 0 0 0 2.2262 8.9363 -2.5097 H 0 0 0 0 0 0 1.9717 9.1566 -0.0949 H 0 0 0 0 0 0 1.6714 8.0919 2.1092 H 0 0 0 0 0 0 0.8850 5.4645 -2.0344 H 0 0 0 0 0 0 2.1739 2.7073 -2.5466 H 0 0 0 0 0 0 3.0372 3.7986 -4.5875 H 0 0 0 0 0 0 4.8648 5.4787 -4.4345 H 0 0 0 0 0 0 5.8526 6.0438 -2.2198 H 0 0 0 0 0 0 5.1168 0.6621 -0.4043 H 0 0 0 0 0 0 5.4725 2.3171 0.0135 H 0 0 0 0 0 0 5.1302 1.7715 2.4738 H 0 0 0 0 0 0 4.7439 0.1270 2.0337 H 0 0 0 0 0 0 7.5409 2.4774 2.5273 H 0 0 0 0 0 0 8.7436 1.4460 1.7533 H 0 0 0 0 0 0 7.5816 2.3124 0.7709 H 0 0 0 0 0 0 6.4650 -1.1280 3.0054 H 0 0 0 0 0 0 8.1227 -0.5476 2.9947 H 0 0 0 0 0 0 6.8952 0.3193 3.9217 H 0 0 0 0 0 0 -0.9315 2.8322 0.2540 H 0 0 0 0 0 0 1.6480 4.7172 2.8365 H 0 0 0 0 0 0 1.0679 6.2581 3.4717 H 0 0 0 0 0 0 -0.0744 5.1207 2.7637 H 0 0 0 0 0 0 6.7802 0.6120 1.8068 N 0 3 0 0 0 0 6.9599 0.0212 1.0045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 50 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 54 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 54 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 54 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03970275 > 15_R_14_17_10_16 > 65.4554 > 5.03883e-05 > 1 > 15_R_14_17_10_16 > 15_R_14_17_10_16 > ZINC03970275-2945 $$$$ ZINC03970275 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.9094 4.0496 2.2139 C 0 0 0 0 0 0 -3.1189 3.8163 0.9431 C 0 0 0 0 0 0 -3.7792 3.4265 -0.2379 C 0 0 0 0 0 0 -3.0455 3.2208 -1.4206 C 0 0 0 0 0 0 -1.6454 3.3941 -1.4335 C 0 0 0 0 0 0 -0.9733 3.7599 -0.2404 C 0 0 0 0 0 0 -1.7198 3.9845 0.9356 C 0 0 0 0 0 0 0.4829 3.9652 -0.2032 C 0 0 0 0 0 0 0.8178 5.2648 -0.2779 O 0 0 0 0 0 0 1.4146 2.9841 -0.1291 C 0 0 0 0 0 0 1.1466 1.5438 0.0081 C 0 0 0 0 0 0 2.4952 0.8614 0.2284 C 0 0 0 0 0 0 2.7025 -0.3383 0.4159 O 0 0 0 0 0 0 3.4354 1.8192 0.2230 N 0 0 0 0 0 0 2.9232 3.1581 -0.0819 C 0 0 1 0 0 0 3.1640 3.8098 0.7596 H 0 0 0 0 0 0 3.4868 3.7351 -1.3806 C 0 0 0 0 0 0 3.6433 2.9315 -2.5346 C 0 0 0 0 0 0 4.1550 3.4884 -3.7229 C 0 0 0 0 0 0 4.5096 4.8501 -3.7690 C 0 0 0 0 0 0 4.3476 5.6572 -2.6271 C 0 0 0 0 0 0 3.8359 5.1016 -1.4404 C 0 0 0 0 0 0 3.6641 5.8827 -0.3489 F 0 0 0 0 0 0 4.8696 1.5625 0.3981 C 0 0 0 0 0 0 5.2073 1.0557 1.8217 C 0 0 0 0 0 0 7.5758 1.8102 1.9432 C 0 0 0 0 0 0 6.8466 -0.1789 3.1844 C 0 0 0 0 0 0 0.0711 0.9490 -0.0269 O 0 0 0 0 0 0 -0.8871 3.1833 -2.7326 C 0 0 0 0 0 0 -3.9871 3.1236 2.7840 H 0 0 0 0 0 0 -3.4291 4.8018 2.8403 H 0 0 0 0 0 0 -4.9174 4.3978 1.9862 H 0 0 0 0 0 0 -4.8512 3.2901 -0.2448 H 0 0 0 0 0 0 -3.5684 2.9315 -2.3206 H 0 0 0 0 0 0 -1.2122 4.2888 1.8387 H 0 0 0 0 0 0 3.3626 1.8881 -2.5303 H 0 0 0 0 0 0 4.2662 2.8746 -4.6067 H 0 0 0 0 0 0 4.8940 5.2796 -4.6839 H 0 0 0 0 0 0 4.6057 6.7062 -2.6637 H 0 0 0 0 0 0 5.1745 0.8279 -0.3501 H 0 0 0 0 0 0 5.4177 2.4779 0.1733 H 0 0 0 0 0 0 4.9436 1.8099 2.5660 H 0 0 0 0 0 0 4.5925 0.1827 2.0479 H 0 0 0 0 0 0 7.3685 2.5205 2.7457 H 0 0 0 0 0 0 8.6068 1.4706 2.0574 H 0 0 0 0 0 0 7.5247 2.3461 0.9951 H 0 0 0 0 0 0 6.2215 -1.0735 3.1557 H 0 0 0 0 0 0 7.8832 -0.5139 3.2515 H 0 0 0 0 0 0 6.6099 0.3681 4.0989 H 0 0 0 0 0 0 1.7588 5.3545 -0.3004 H 0 0 0 0 0 0 -0.3175 2.2553 -2.6917 H 0 0 0 0 0 0 -1.5689 3.1226 -3.5813 H 0 0 0 0 0 0 -0.2011 4.0099 -2.9189 H 0 0 0 0 0 0 6.6339 0.6629 1.9807 N 0 3 0 0 0 0 6.8576 0.0677 1.1928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 50 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 54 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 54 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 54 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03970275 > 15_R_14_17_10_16 > 71.3179 > 0.000109702 > 1 > 15_R_14_17_10_16 > 15_R_14_17_10_16 > ZINC03970275-2946 $$$$ ZINC03970288 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.0951 2.5345 1.6254 C 0 0 0 0 0 0 -0.8644 2.1784 0.1509 C 0 0 0 0 0 0 0.3706 1.4241 -0.0428 N 0 0 0 0 0 0 0.4644 0.0391 -0.1453 C 0 0 0 0 0 0 -0.4799 -1.0031 -0.0960 C 0 0 0 0 0 0 -0.0428 -2.3349 -0.2392 C 0 0 0 0 0 0 1.3262 -2.6148 -0.4291 C 0 0 0 0 0 0 2.2695 -1.5663 -0.4766 C 0 0 0 0 0 0 1.8531 -0.2261 -0.3349 C 0 0 0 0 0 0 2.5960 0.9385 -0.3495 N 0 0 0 0 0 0 1.6502 1.8682 -0.1623 C 0 0 0 0 0 0 1.9727 3.2973 -0.0852 C 0 0 0 0 0 0 3.1498 3.7761 -0.1544 N 0 0 0 0 0 0 3.3533 5.1144 -0.1054 C 0 0 0 0 0 0 2.4812 6.1214 -0.1386 N 0 0 0 0 0 0 3.2871 7.2411 -0.0803 C 0 0 0 0 0 0 2.9544 8.6108 -0.0799 C 0 0 0 0 0 0 3.9672 9.5913 -0.0176 C 0 0 0 0 0 0 5.3246 9.2128 0.0446 C 0 0 0 0 0 0 5.6804 7.8489 0.0435 C 0 0 0 0 0 0 4.6628 6.8770 -0.0195 C 0 0 0 0 0 0 4.6604 5.4843 -0.0431 N 0 0 0 0 0 0 5.8229 4.6086 0.0080 C 0 0 0 0 0 0 6.0983 3.9547 -1.3640 C 0 0 0 0 0 0 5.8292 1.5466 -0.8658 C 0 0 0 0 0 0 7.5433 2.2848 -2.4582 C 0 0 0 0 0 0 -2.0368 3.0707 1.7499 H 0 0 0 0 0 0 -1.1459 1.6381 2.2449 H 0 0 0 0 0 0 -0.3029 3.1703 2.0208 H 0 0 0 0 0 0 -0.8552 3.0735 -0.4722 H 0 0 0 0 0 0 -1.7003 1.5798 -0.2139 H 0 0 0 0 0 0 -1.5280 -0.7902 0.0531 H 0 0 0 0 0 0 -0.7587 -3.1468 -0.2021 H 0 0 0 0 0 0 1.6510 -3.6416 -0.5366 H 0 0 0 0 0 0 3.3140 -1.7911 -0.6189 H 0 0 0 0 0 0 1.1194 3.9685 0.0427 H 0 0 0 0 0 0 1.9154 8.9010 -0.1256 H 0 0 0 0 0 0 3.7001 10.6403 -0.0147 H 0 0 0 0 0 0 6.0900 9.9771 0.0967 H 0 0 0 0 0 0 6.7203 7.5697 0.0980 H 0 0 0 0 0 0 6.6897 5.1792 0.3432 H 0 0 0 0 0 0 5.6368 3.8713 0.7895 H 0 0 0 0 0 0 5.1813 3.8293 -1.9434 H 0 0 0 0 0 0 6.7139 4.6450 -1.9440 H 0 0 0 0 0 0 5.0693 1.3963 -1.6349 H 0 0 0 0 0 0 6.3563 0.6013 -0.7302 H 0 0 0 0 0 0 5.3114 1.7598 0.0698 H 0 0 0 0 0 0 8.2961 3.0439 -2.6773 H 0 0 0 0 0 0 8.0673 1.3362 -2.3294 H 0 0 0 0 0 0 6.8915 2.1938 -3.3293 H 0 0 0 0 0 0 6.7691 2.6341 -1.2428 N 0 3 0 0 0 0 7.4406 2.7169 -0.4914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 51 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 51 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03970288 > 29.2148 > 0.000103672 > 1 > ZINC03970288-2947 $$$$ ZINC03970288 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.9755 2.4944 -0.2128 C 0 0 0 0 0 0 -0.8663 1.8351 -1.0410 C 0 0 0 0 0 0 0.1255 1.1525 -0.1896 N 0 0 0 0 0 0 -0.1195 -0.1679 0.2114 C 0 0 0 0 0 0 -1.1803 -1.0374 -0.0328 C 0 0 0 0 0 0 -1.1042 -2.3225 0.5471 C 0 0 0 0 0 0 -0.0001 -2.7054 1.3382 C 0 0 0 0 0 0 1.0745 -1.8188 1.5829 C 0 0 0 0 0 0 0.9892 -0.5507 1.0060 C 0 0 0 0 0 0 1.3106 1.5726 0.3332 C 0 0 0 0 0 0 1.8950 2.9280 0.1787 C 0 0 0 0 0 0 3.0944 3.2491 0.4714 N 0 0 0 0 0 0 3.4906 4.5949 0.4110 C 0 0 0 0 0 0 3.5316 6.8367 0.6351 C 0 0 0 0 0 0 3.2211 8.1763 0.8574 C 0 0 0 0 0 0 4.2756 9.1061 0.7275 C 0 0 0 0 0 0 5.5806 8.6893 0.3911 C 0 0 0 0 0 0 5.8847 7.3269 0.1612 C 0 0 0 0 0 0 4.8365 6.4112 0.2838 C 0 0 0 0 0 0 4.7646 5.0112 0.1364 N 0 0 0 0 0 0 5.9884 4.2504 -0.2046 C 0 0 0 0 0 0 6.3043 4.2467 -1.7235 C 0 0 0 0 0 0 7.6505 2.1489 -1.8370 C 0 0 0 0 0 0 8.0508 3.9513 -3.4481 C 0 0 0 0 0 0 -2.6968 2.9935 -0.8625 H 0 0 0 0 0 0 -2.5298 1.7607 0.3743 H 0 0 0 0 0 0 -1.5834 3.2438 0.4745 H 0 0 0 0 0 0 -0.3540 2.5810 -1.6497 H 0 0 0 0 0 0 -1.2873 1.1184 -1.7486 H 0 0 0 0 0 0 -2.0387 -0.7564 -0.6295 H 0 0 0 0 0 0 -1.9133 -3.0290 0.3847 H 0 0 0 0 0 0 0.0136 -3.7030 1.7675 H 0 0 0 0 0 0 1.9045 -2.1389 2.1996 H 0 0 0 0 0 0 1.2026 3.6821 -0.2073 H 0 0 0 0 0 0 2.2294 8.5174 1.1297 H 0 0 0 0 0 0 4.0833 10.1620 0.9001 H 0 0 0 0 0 0 6.3627 9.4399 0.3183 H 0 0 0 0 0 0 6.8996 7.0442 -0.0721 H 0 0 0 0 0 0 6.8166 4.6668 0.3717 H 0 0 0 0 0 0 5.8465 3.2335 0.1638 H 0 0 0 0 0 0 5.5023 3.7525 -2.2756 H 0 0 0 0 0 0 6.3181 5.2800 -2.0755 H 0 0 0 0 0 0 6.9090 1.6301 -2.4473 H 0 0 0 0 0 0 8.6312 1.7407 -2.0906 H 0 0 0 0 0 0 7.4676 1.8992 -0.7917 H 0 0 0 0 0 0 8.1209 5.0309 -3.5919 H 0 0 0 0 0 0 9.0387 3.5367 -3.6591 H 0 0 0 0 0 0 7.3584 3.5568 -4.1944 H 0 0 0 0 0 0 7.6130 3.6154 -2.0685 N 0 3 0 0 0 0 8.3182 4.0157 -1.4624 H 0 0 0 0 0 0 1.8539 0.5513 1.0522 N 0 3 0 0 0 0 2.7281 0.6246 1.5543 H 0 0 0 0 0 0 2.7360 5.6921 0.7139 N 0 3 0 0 0 0 1.7665 5.6842 1.0049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 51 2 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 53 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 49 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 49 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 3 49 1 51 1 53 1 M END > ZINC03970288 > 223.706 > 7.20089e-05 > 1 > ZINC03970288-2948 $$$$ ZINC03970288 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.0528 2.4137 1.7874 C 0 0 0 0 0 0 -0.9136 2.1202 0.2878 C 0 0 0 0 0 0 0.3133 1.3896 -0.0141 N 0 0 0 0 0 0 0.4152 0.0077 -0.1588 C 0 0 0 0 0 0 -0.5114 -1.0468 -0.0675 C 0 0 0 0 0 0 -0.0706 -2.3684 -0.2770 C 0 0 0 0 0 0 1.2836 -2.6258 -0.5741 C 0 0 0 0 0 0 2.2100 -1.5653 -0.6630 C 0 0 0 0 0 0 1.7900 -0.2354 -0.4559 C 0 0 0 0 0 0 2.5159 0.9413 -0.4908 N 0 0 0 0 0 0 1.5750 1.8495 -0.2160 C 0 0 0 0 0 0 1.8957 3.2799 -0.1295 C 0 0 0 0 0 0 3.0522 3.7594 -0.3542 N 0 0 0 0 0 0 3.3572 5.1126 -0.2499 C 0 0 0 0 0 0 3.3111 7.3526 -0.1410 C 0 0 0 0 0 0 2.9425 8.6950 -0.0866 C 0 0 0 0 0 0 3.9859 9.6390 0.0348 C 0 0 0 0 0 0 5.3366 9.2352 0.0957 C 0 0 0 0 0 0 5.7030 7.8711 0.0344 C 0 0 0 0 0 0 4.6686 6.9413 -0.0860 C 0 0 0 0 0 0 4.6455 5.5393 -0.1756 N 0 0 0 0 0 0 5.8820 4.7321 -0.1133 C 0 0 0 0 0 0 6.1491 3.9417 -1.4212 C 0 0 0 0 0 0 5.8489 1.5803 -0.7289 C 0 0 0 0 0 0 7.5851 2.1623 -2.3579 C 0 0 0 0 0 0 -1.9897 2.9332 1.9942 H 0 0 0 0 0 0 -1.0630 1.4896 2.3680 H 0 0 0 0 0 0 -0.2409 3.0344 2.1650 H 0 0 0 0 0 0 -0.9560 3.0370 -0.3003 H 0 0 0 0 0 0 -1.7646 1.5230 -0.0445 H 0 0 0 0 0 0 -1.5496 -0.8571 0.1624 H 0 0 0 0 0 0 -0.7720 -3.1916 -0.2099 H 0 0 0 0 0 0 1.6092 -3.6462 -0.7331 H 0 0 0 0 0 0 3.2422 -1.7783 -0.8899 H 0 0 0 0 0 0 1.0768 3.9424 0.1608 H 0 0 0 0 0 0 1.9117 9.0239 -0.1283 H 0 0 0 0 0 0 3.7465 10.6972 0.0855 H 0 0 0 0 0 0 6.1065 9.9943 0.1934 H 0 0 0 0 0 0 6.7454 7.5934 0.0875 H 0 0 0 0 0 0 6.7356 5.3590 0.1424 H 0 0 0 0 0 0 5.7484 4.0579 0.7340 H 0 0 0 0 0 0 5.2320 3.7749 -1.9891 H 0 0 0 0 0 0 6.7759 4.5624 -2.0645 H 0 0 0 0 0 0 5.1088 1.3578 -1.4999 H 0 0 0 0 0 0 6.3690 0.6506 -0.4924 H 0 0 0 0 0 0 5.3086 1.8821 0.1688 H 0 0 0 0 0 0 8.3530 2.8874 -2.6327 H 0 0 0 0 0 0 8.0935 1.2204 -2.1435 H 0 0 0 0 0 0 6.9423 2.0052 -3.2263 H 0 0 0 0 0 0 6.8036 2.6247 -1.1841 N 0 3 0 0 0 0 7.4756 2.7515 -0.4388 H 0 0 0 0 0 0 2.5317 6.1957 -0.2500 N 0 3 0 0 0 0 1.5234 6.1656 -0.3237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 52 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 50 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 50 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03970288 > 117.407 > 6.67866e-05 > 1 > ZINC03970288-2949 $$$$ ZINC03970288 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.9814 2.5021 -0.2736 C 0 0 0 0 0 0 -0.8637 1.8134 -1.0655 C 0 0 0 0 0 0 0.1155 1.1599 -0.1792 N 0 0 0 0 0 0 -0.1327 -0.1389 0.2782 C 0 0 0 0 0 0 -1.1899 -1.0192 0.0610 C 0 0 0 0 0 0 -1.1225 -2.2739 0.7047 C 0 0 0 0 0 0 -0.0294 -2.6174 1.5290 C 0 0 0 0 0 0 1.0425 -1.7203 1.7443 C 0 0 0 0 0 0 0.9653 -0.4825 1.1051 C 0 0 0 0 0 0 1.2918 1.6057 0.3436 C 0 0 0 0 0 0 1.8817 2.9446 0.1613 C 0 0 0 0 0 0 3.1143 3.2259 0.3397 N 0 0 0 0 0 0 3.4580 4.5422 0.3778 C 0 0 0 0 0 0 2.6791 5.5835 0.6743 N 0 0 0 0 0 0 3.5401 6.6590 0.6548 C 0 0 0 0 0 0 3.3084 8.0278 0.8935 C 0 0 0 0 0 0 4.3701 8.9535 0.8198 C 0 0 0 0 0 0 5.6752 8.5191 0.5088 C 0 0 0 0 0 0 5.9275 7.1548 0.2618 C 0 0 0 0 0 0 4.8591 6.2378 0.3309 C 0 0 0 0 0 0 4.7613 4.8594 0.1282 N 0 0 0 0 0 0 5.8781 4.0057 -0.2609 C 0 0 0 0 0 0 6.2595 4.2315 -1.7432 C 0 0 0 0 0 0 7.7197 2.2413 -2.0483 C 0 0 0 0 0 0 8.0954 4.2631 -3.3892 C 0 0 0 0 0 0 -2.6915 2.9838 -0.9478 H 0 0 0 0 0 0 -2.5434 1.7927 0.3349 H 0 0 0 0 0 0 -1.5897 3.2746 0.3891 H 0 0 0 0 0 0 -0.3396 2.5432 -1.6845 H 0 0 0 0 0 0 -1.2734 1.0752 -1.7568 H 0 0 0 0 0 0 -2.0380 -0.7604 -0.5594 H 0 0 0 0 0 0 -1.9309 -2.9851 0.5667 H 0 0 0 0 0 0 -0.0215 -3.5908 2.0091 H 0 0 0 0 0 0 1.8656 -2.0015 2.3877 H 0 0 0 0 0 0 1.1603 3.7197 -0.1180 H 0 0 0 0 0 0 2.3117 8.3636 1.1405 H 0 0 0 0 0 0 4.1828 10.0029 1.0117 H 0 0 0 0 0 0 6.4795 9.2441 0.4702 H 0 0 0 0 0 0 6.9341 6.8402 0.0441 H 0 0 0 0 0 0 6.7147 4.2544 0.3940 H 0 0 0 0 0 0 5.6361 2.9609 -0.0665 H 0 0 0 0 0 0 5.5054 3.7923 -2.3994 H 0 0 0 0 0 0 6.2439 5.3036 -1.9496 H 0 0 0 0 0 0 7.0436 1.7727 -2.7658 H 0 0 0 0 0 0 8.7348 1.9173 -2.2863 H 0 0 0 0 0 0 7.4865 1.8524 -1.0567 H 0 0 0 0 0 0 8.1081 5.3546 -3.3808 H 0 0 0 0 0 0 9.1143 3.9323 -3.5991 H 0 0 0 0 0 0 7.4610 3.9409 -4.2171 H 0 0 0 0 0 0 7.6132 3.7206 -2.0940 N 0 3 0 0 0 0 8.2518 4.0824 -1.3967 H 0 0 0 0 0 0 1.8278 0.6196 1.1113 N 0 3 0 0 0 0 2.6891 0.7429 1.6254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 52 2 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 50 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 50 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03970288 > 95.732 > 6.52881e-05 > 1 > ZINC03970288-2950 $$$$ ZINC03970377 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.3061 1.6529 3.7644 C 0 0 0 0 0 0 0.7861 1.5795 2.3057 C 0 0 0 0 0 0 0.0483 1.2193 -0.0233 C 0 0 0 0 0 0 -1.1464 1.2772 -0.9916 C 0 0 0 0 0 0 -1.7608 2.6045 -1.0148 N 0 0 0 0 0 0 -2.0725 3.1737 0.2973 C 0 0 0 0 0 0 -0.8658 3.1111 1.2480 C 0 0 0 0 0 0 -2.1861 3.1810 -2.1671 C 0 0 0 0 0 0 -2.7103 2.3947 -3.2182 C 0 0 0 0 0 0 -3.1560 2.9936 -4.4119 C 0 0 0 0 0 0 -3.0734 4.3954 -4.5860 C 0 0 0 0 0 0 -2.5613 5.1794 -3.5349 C 0 0 0 0 0 0 -2.1174 4.5815 -2.3407 C 0 0 0 0 0 0 -3.5230 5.0518 -5.7345 N 0 0 0 0 0 0 -3.2424 4.5911 -6.8861 C 0 0 0 0 0 0 -3.6862 5.1933 -8.1621 C 0 0 0 0 0 0 -4.4964 6.3469 -8.1913 C 0 0 0 0 0 0 -4.9139 6.8988 -9.4167 C 0 0 0 0 0 0 -4.5274 6.3123 -10.6491 C 0 0 0 0 0 0 -3.7004 5.1568 -10.6254 C 0 0 0 0 0 0 -3.2983 4.6106 -9.3848 C 0 0 0 0 0 0 -3.2452 4.4951 -11.8646 N 0 3 0 0 0 0 -3.1365 3.2720 -11.8396 O 0 0 0 0 0 0 -2.9433 5.1851 -12.8318 O 0 5 0 0 0 0 -4.9429 6.8043 -11.8697 O 0 0 0 0 0 0 -5.7054 8.0023 -11.9077 C 0 0 0 0 0 0 1.1336 1.4477 4.4459 H 0 0 0 0 0 0 -0.0785 2.6375 4.0312 H 0 0 0 0 0 0 -0.4703 0.9160 3.9749 H 0 0 0 0 0 0 1.2645 0.6083 2.1647 H 0 0 0 0 0 0 1.5592 2.3282 2.1209 H 0 0 0 0 0 0 0.4044 0.1897 0.0430 H 0 0 0 0 0 0 0.8731 1.8115 -0.4250 H 0 0 0 0 0 0 -0.7997 0.9995 -1.9893 H 0 0 0 0 0 0 -1.9042 0.5426 -0.7130 H 0 0 0 0 0 0 -2.4260 4.2028 0.2203 H 0 0 0 0 0 0 -2.9096 2.6141 0.7186 H 0 0 0 0 0 0 -0.0896 3.7967 0.9021 H 0 0 0 0 0 0 -1.1777 3.4614 2.2320 H 0 0 0 0 0 0 -2.8059 1.3242 -3.1187 H 0 0 0 0 0 0 -3.5782 2.3662 -5.1835 H 0 0 0 0 0 0 -2.5048 6.2528 -3.6476 H 0 0 0 0 0 0 -1.7121 5.2220 -1.5731 H 0 0 0 0 0 0 -2.6262 3.6921 -6.9843 H 0 0 0 0 0 0 -4.8092 6.8135 -7.2671 H 0 0 0 0 0 0 -5.5425 7.7753 -9.3798 H 0 0 0 0 0 0 -2.6740 3.7283 -9.3853 H 0 0 0 0 0 0 -6.6683 7.8790 -11.4102 H 0 0 0 0 0 0 -5.1658 8.8353 -11.4550 H 0 0 0 0 0 0 -5.9047 8.2666 -12.9462 H 0 0 0 0 0 0 -0.3194 1.7302 1.3229 N 0 3 0 0 0 0 -1.0822 1.1436 1.6293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 51 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 3 22 1 24 -1 51 1 M END > ZINC03970377 > 69.854 > 7.97219e-05 > 1 > ZINC03970377-2951 $$$$ ZINC03970500 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.2332 6.1893 2.5837 C 0 0 0 0 0 0 4.4979 5.0501 2.1671 O 0 0 0 0 0 0 3.4143 5.2028 1.3964 C 0 0 0 0 0 0 2.9688 6.3004 1.0405 O 0 0 0 0 0 0 2.7869 3.9074 1.0606 C 0 0 0 0 0 0 1.7913 3.9352 0.1437 C 0 0 0 0 0 0 0.9678 2.8251 -0.3794 C 0 0 0 0 0 0 1.5270 1.5516 -0.6353 C 0 0 0 0 0 0 0.7385 0.5109 -1.1592 C 0 0 0 0 0 0 -0.6212 0.7309 -1.4381 C 0 0 0 0 0 0 -1.1931 1.9905 -1.1852 C 0 0 0 0 0 0 -0.4141 3.0370 -0.6463 C 0 0 0 0 0 0 -1.0078 4.2279 -0.3910 N 0 0 0 0 0 0 -1.1718 4.7260 0.9724 C 0 0 0 0 0 0 -0.8706 6.2327 1.0629 C 0 0 0 0 0 0 -1.3962 6.4704 -1.3425 C 0 0 0 0 0 0 -1.7185 4.9681 -1.4265 C 0 0 0 0 0 0 -1.3975 8.4652 0.1075 C 0 0 0 0 0 0 -1.9780 9.0414 1.3846 C 0 0 0 0 0 0 -3.3690 9.2603 1.4936 C 0 0 0 0 0 0 -3.9102 9.7768 2.6866 C 0 0 0 0 0 0 -3.0658 10.0790 3.7715 C 0 0 0 0 0 0 -1.6780 9.8708 3.6634 C 0 0 0 0 0 0 -1.1330 9.3551 2.4720 C 0 0 0 0 0 0 3.1627 2.6758 1.6763 C 0 0 0 0 0 0 3.4262 1.6636 2.1722 N 0 0 0 0 0 0 4.6113 6.8586 3.1795 H 0 0 0 0 0 0 6.0821 5.8807 3.1940 H 0 0 0 0 0 0 5.6155 6.7418 1.7243 H 0 0 0 0 0 0 1.5453 4.8824 -0.3112 H 0 0 0 0 0 0 2.5745 1.3544 -0.4603 H 0 0 0 0 0 0 1.1810 -0.4568 -1.3527 H 0 0 0 0 0 0 -1.2257 -0.0694 -1.8412 H 0 0 0 0 0 0 -2.2431 2.1363 -1.3914 H 0 0 0 0 0 0 -2.1962 4.5259 1.2922 H 0 0 0 0 0 0 -0.5325 4.1739 1.6645 H 0 0 0 0 0 0 0.1994 6.4065 0.9401 H 0 0 0 0 0 0 -1.1272 6.5779 2.0652 H 0 0 0 0 0 0 -0.3558 6.6357 -1.6304 H 0 0 0 0 0 0 -2.0116 7.0116 -2.0633 H 0 0 0 0 0 0 -1.4455 4.5877 -2.4136 H 0 0 0 0 0 0 -2.7906 4.7955 -1.3153 H 0 0 0 0 0 0 -0.3324 8.6954 0.0346 H 0 0 0 0 0 0 -1.8795 8.9665 -0.7341 H 0 0 0 0 0 0 -4.0359 9.0483 0.6696 H 0 0 0 0 0 0 -4.9743 9.9512 2.7723 H 0 0 0 0 0 0 -3.4823 10.4812 4.6852 H 0 0 0 0 0 0 -1.0328 10.1155 4.4964 H 0 0 0 0 0 0 -0.0631 9.2100 2.4071 H 0 0 0 0 0 0 -1.6181 7.0002 0.0291 N 0 3 0 0 0 0 -2.5944 6.8476 0.2346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 3 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03970500 > 46.7529 > 7.34884e-05 > 1 > ZINC03970500-2952 $$$$ ZINC03970532 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.5031 -8.8978 1.5278 C 0 0 0 0 0 0 -7.1750 -9.2711 1.1901 O 0 0 0 0 0 0 -6.1647 -8.3634 1.4158 C 0 0 0 0 0 0 -4.8563 -8.7781 1.1063 C 0 0 0 0 0 0 -3.7587 -7.9195 1.3010 C 0 0 0 0 0 0 -3.9488 -6.6142 1.8146 C 0 0 0 0 0 0 -5.2653 -6.1968 2.1279 C 0 0 0 0 0 0 -6.3607 -7.0597 1.9310 C 0 0 0 0 0 0 -2.8373 -5.7313 2.0064 N 0 0 0 0 0 0 -1.6506 -6.0831 2.5330 C 0 0 0 0 0 0 -1.3114 -7.1897 2.9349 O 0 0 0 0 0 0 -0.6806 -4.9067 2.5499 C 0 0 0 0 0 0 -1.5324 -3.7494 2.0125 C 0 0 2 0 0 0 -1.7332 -3.0051 2.7856 H 0 0 0 0 0 0 -2.8335 -4.4367 1.6573 C 0 0 0 0 0 0 -3.6540 -3.8316 0.9716 O 0 0 0 0 0 0 0.0746 -2.1665 0.9432 C 0 0 0 0 0 0 0.4645 -1.4724 -0.3727 C 0 0 0 0 0 0 1.5677 -0.4619 -0.1460 C 0 0 0 0 0 0 2.8512 -0.6313 -0.6939 C 0 0 0 0 0 0 3.8185 0.3600 -0.4446 C 0 0 0 0 0 0 3.4584 1.4656 0.3438 C 0 0 0 0 0 0 2.1499 1.5424 0.8479 C 0 0 0 0 0 0 1.2200 0.5893 0.6168 N 0 0 0 0 0 0 -8.5965 -8.6731 2.5911 H 0 0 0 0 0 0 -8.8362 -8.0381 0.9450 H 0 0 0 0 0 0 -9.1766 -9.7259 1.3065 H 0 0 0 0 0 0 -4.6965 -9.7736 0.7173 H 0 0 0 0 0 0 -2.7739 -8.2885 1.0526 H 0 0 0 0 0 0 -5.4598 -5.2109 2.5247 H 0 0 0 0 0 0 -7.3459 -6.6982 2.1835 H 0 0 0 0 0 0 0.1881 -5.1388 1.9329 H 0 0 0 0 0 0 -0.3432 -4.7280 3.5721 H 0 0 0 0 0 0 0.9411 -2.6894 1.3516 H 0 0 0 0 0 0 -0.2131 -1.4138 1.6803 H 0 0 0 0 0 0 -0.3881 -0.9437 -0.8029 H 0 0 0 0 0 0 0.7920 -2.1998 -1.1168 H 0 0 0 0 0 0 3.1061 -1.4834 -1.3080 H 0 0 0 0 0 0 4.8159 0.2761 -0.8521 H 0 0 0 0 0 0 4.1719 2.2498 0.5544 H 0 0 0 0 0 0 1.8428 2.3806 1.4560 H 0 0 0 0 0 0 -1.0489 -3.1111 0.7645 N 0 3 0 0 0 0 -1.8562 -2.6048 0.4093 H 0 0 0 0 0 0 -0.8257 -3.8174 0.0772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 42 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03970532 > 13_R_42_15_12_14 > -17.922 > 6.05933e-05 > 1 > 13_R_42_15_12_14 > 13_R_42_15_12_14 > ZINC03970532-2953 $$$$ ZINC03970559 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.2172 1.9186 0.1628 C 0 0 0 0 0 0 4.8158 -0.0436 -0.3782 C 0 0 0 0 0 0 3.5647 -0.8233 0.0541 C 0 0 0 0 0 0 2.3189 0.0385 0.0093 C 0 0 0 0 0 0 2.4166 1.4461 0.0153 C 0 0 0 0 0 0 1.2147 2.1892 0.0174 C 0 0 0 0 0 0 -0.0177 1.5103 0.0202 C 0 0 0 0 0 0 0.0024 0.0981 0.0190 C 0 0 0 0 0 0 1.1494 -0.6184 0.0183 N 0 0 0 0 0 0 -1.4711 -0.8817 0.0249 S 0 0 0 0 0 0 -0.9556 -2.6223 0.0001 C 0 0 0 0 0 0 -2.1566 -3.5693 -0.0016 C 0 0 0 0 0 0 -1.6664 -4.9021 -0.0194 O 0 0 0 0 0 0 -2.5813 -5.9326 -0.0244 C 0 0 0 0 0 0 -3.9879 -5.7535 -0.0124 C 0 0 0 0 0 0 -4.8485 -6.8690 -0.0188 C 0 0 0 0 0 0 -4.3179 -8.1723 -0.0371 C 0 0 0 0 0 0 -2.9234 -8.3592 -0.0491 C 0 0 0 0 0 0 -2.0638 -7.2436 -0.0428 C 0 0 0 0 0 0 -1.2519 2.2817 0.0227 C 0 0 0 0 0 0 -2.2249 2.9047 0.0250 N 0 0 0 0 0 0 3.7668 2.1542 -0.0131 C 0 0 0 0 0 0 6.4046 2.1640 -0.8843 H 0 0 0 0 0 0 6.2675 2.8437 0.7399 H 0 0 0 0 0 0 7.0278 1.2746 0.5080 H 0 0 0 0 0 0 5.7017 -0.6511 -0.1855 H 0 0 0 0 0 0 4.7855 0.1366 -1.4548 H 0 0 0 0 0 0 3.6798 -1.2038 1.0702 H 0 0 0 0 0 0 3.4269 -1.6958 -0.5877 H 0 0 0 0 0 0 1.2373 3.2705 0.0130 H 0 0 0 0 0 0 -0.3433 -2.7980 -0.8846 H 0 0 0 0 0 0 -0.3294 -2.8190 0.8705 H 0 0 0 0 0 0 -2.7628 -3.3995 0.8898 H 0 0 0 0 0 0 -2.7755 -3.3802 -0.8803 H 0 0 0 0 0 0 -4.4354 -4.7716 0.0017 H 0 0 0 0 0 0 -5.9192 -6.7242 -0.0096 H 0 0 0 0 0 0 -4.9795 -9.0270 -0.0420 H 0 0 0 0 0 0 -2.5123 -9.3582 -0.0633 H 0 0 0 0 0 0 -0.9945 -7.3945 -0.0522 H 0 0 0 0 0 0 3.7449 3.0018 0.6751 H 0 0 0 0 0 0 3.9104 2.5623 -1.0160 H 0 0 0 0 0 0 4.9016 1.2568 0.3361 N 0 3 2 0 0 0 4.8176 1.0538 1.3242 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 3 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03970559 > 42_R_22_2_1_43 > 9.22061 > 5.20685e-05 > 1 > 42_R_22_2_1_43 > 42_R_22_2_1_43 > ZINC03970559-2954 $$$$ ZINC03970573 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.7528 4.0270 -0.2217 C 0 0 0 0 0 0 3.5318 3.1309 -0.1008 C 0 0 0 0 0 0 3.5941 1.7884 0.0832 C 0 0 0 0 0 0 2.3283 1.0056 0.1657 C 0 0 0 0 0 0 1.0677 1.7809 0.0143 C 0 0 0 0 0 0 -0.1855 1.1341 0.0521 C 0 0 0 0 0 0 -1.3809 1.8653 -0.0875 C 0 0 0 0 0 0 -1.3105 3.2692 -0.2660 C 0 0 0 0 0 0 -0.0635 3.9229 -0.3035 C 0 0 0 0 0 0 1.1265 3.1833 -0.1639 C 0 0 0 0 0 0 2.3224 3.8045 -0.1970 N 0 0 0 0 0 0 -2.5524 1.1450 -0.0372 O 0 0 0 0 0 0 -3.7847 1.8353 -0.2133 C 0 0 0 0 0 0 -4.9808 0.9032 -0.1405 C 0 0 0 0 0 0 -6.1800 1.2457 -0.8008 C 0 0 0 0 0 0 -7.3011 0.3960 -0.7229 C 0 0 0 0 0 0 -7.2303 -0.7976 0.0208 C 0 0 0 0 0 0 -6.0389 -1.1401 0.6888 C 0 0 0 0 0 0 -4.9179 -0.2904 0.6108 C 0 0 0 0 0 0 2.3443 -0.2052 0.3945 O 0 0 0 0 0 0 4.8968 0.9916 0.1535 C 0 0 0 0 0 0 4.6859 0.0295 2.4662 C 0 0 0 0 0 0 5.6747 -0.2860 3.5842 C 0 0 0 0 0 0 7.0104 -0.3860 2.8504 C 0 0 0 0 0 0 6.8620 0.5254 1.6222 C 0 0 0 0 0 0 5.4010 3.9316 0.6494 H 0 0 0 0 0 0 5.3287 3.7759 -1.1138 H 0 0 0 0 0 0 4.4758 5.0796 -0.3052 H 0 0 0 0 0 0 -0.2412 0.0627 0.1866 H 0 0 0 0 0 0 -2.2009 3.8694 -0.3768 H 0 0 0 0 0 0 -0.0370 4.9943 -0.4411 H 0 0 0 0 0 0 -3.9051 2.5935 0.5618 H 0 0 0 0 0 0 -3.7907 2.3367 -1.1826 H 0 0 0 0 0 0 -6.2449 2.1610 -1.3710 H 0 0 0 0 0 0 -8.2167 0.6600 -1.2327 H 0 0 0 0 0 0 -8.0905 -1.4491 0.0807 H 0 0 0 0 0 0 -5.9855 -2.0544 1.2620 H 0 0 0 0 0 0 -4.0084 -0.5582 1.1288 H 0 0 0 0 0 0 2.3140 4.8058 -0.3579 H 0 0 0 0 0 0 4.7769 -0.0063 -0.2739 H 0 0 0 0 0 0 5.6312 1.4871 -0.4823 H 0 0 0 0 0 0 3.7718 0.4939 2.8401 H 0 0 0 0 0 0 4.4073 -0.8976 1.9601 H 0 0 0 0 0 0 5.4211 -1.1979 4.1282 H 0 0 0 0 0 0 5.7025 0.5319 4.3066 H 0 0 0 0 0 0 7.1769 -1.4158 2.5280 H 0 0 0 0 0 0 7.8542 -0.1063 3.4837 H 0 0 0 0 0 0 7.1910 -0.0052 0.7261 H 0 0 0 0 0 0 7.4786 1.4211 1.7150 H 0 0 0 0 0 0 5.4310 0.9128 1.5396 N 0 3 0 0 0 0 5.3759 1.8434 1.9319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 20 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03970573 > 56.5876 > 0.000113837 > 1 > ZINC03970573-2955 $$$$ ZINC03970573 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.7632 4.0537 -0.2559 C 0 0 0 0 0 0 3.5159 3.1927 -0.1551 C 0 0 0 0 0 0 3.5679 1.7880 0.0201 C 0 0 0 0 0 0 2.3397 1.0907 0.0613 C 0 0 0 0 0 0 1.1283 1.8081 -0.0410 C 0 0 0 0 0 0 -0.1244 1.1556 0.0161 C 0 0 0 0 0 0 -1.3232 1.8839 -0.0885 C 0 0 0 0 0 0 -1.2627 3.2883 -0.2487 C 0 0 0 0 0 0 -0.0155 3.9386 -0.2992 C 0 0 0 0 0 0 1.1867 3.2181 -0.1978 C 0 0 0 0 0 0 2.3627 3.8742 -0.2436 N 0 0 0 0 0 0 -2.4873 1.1556 -0.0219 O 0 0 0 0 0 0 -3.7260 1.8358 -0.1950 C 0 0 0 0 0 0 -4.9091 0.8888 -0.1141 C 0 0 0 0 0 0 -6.0673 1.1363 -0.8813 C 0 0 0 0 0 0 -7.1750 0.2702 -0.7930 C 0 0 0 0 0 0 -7.1319 -0.8437 0.0676 C 0 0 0 0 0 0 -5.9818 -1.0900 0.8419 C 0 0 0 0 0 0 -4.8741 -0.2239 0.7533 C 0 0 0 0 0 0 2.3465 -0.2689 0.2138 O 0 0 0 0 0 0 4.8932 1.0332 0.1153 C 0 0 0 0 0 0 4.5785 0.0008 2.3793 C 0 0 0 0 0 0 5.5022 -0.3210 3.5503 C 0 0 0 0 0 0 6.8855 -0.3850 2.9027 C 0 0 0 0 0 0 6.7896 0.5060 1.6533 C 0 0 0 0 0 0 5.4338 3.8835 0.5851 H 0 0 0 0 0 0 5.2959 3.8464 -1.1844 H 0 0 0 0 0 0 4.5087 5.1155 -0.2593 H 0 0 0 0 0 0 -0.2060 0.0885 0.1431 H 0 0 0 0 0 0 -2.1561 3.8892 -0.3323 H 0 0 0 0 0 0 0.0262 5.0105 -0.4203 H 0 0 0 0 0 0 -3.8519 2.5929 0.5805 H 0 0 0 0 0 0 -3.7392 2.3378 -1.1640 H 0 0 0 0 0 0 -6.1115 1.9905 -1.5414 H 0 0 0 0 0 0 -8.0593 0.4609 -1.3841 H 0 0 0 0 0 0 -7.9824 -1.5071 0.1358 H 0 0 0 0 0 0 -5.9507 -1.9422 1.5053 H 0 0 0 0 0 0 -3.9957 -0.4144 1.3524 H 0 0 0 0 0 0 1.4980 -0.6550 0.0355 H 0 0 0 0 0 0 4.8041 0.0463 -0.3428 H 0 0 0 0 0 0 5.6446 1.5540 -0.4790 H 0 0 0 0 0 0 3.6371 0.4508 2.6994 H 0 0 0 0 0 0 4.3449 -0.9193 1.8399 H 0 0 0 0 0 0 5.2304 -1.2467 4.0611 H 0 0 0 0 0 0 5.4696 0.4832 4.2877 H 0 0 0 0 0 0 7.1099 -1.4122 2.6083 H 0 0 0 0 0 0 7.6749 -0.0666 3.5861 H 0 0 0 0 0 0 7.1321 -0.0499 0.7779 H 0 0 0 0 0 0 7.4184 1.3933 1.7437 H 0 0 0 0 0 0 5.3678 0.9072 1.5174 N 0 3 0 0 0 0 5.2916 1.8204 1.9420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03970573 > 27.9604 > 8.64262e-05 > 1 > ZINC03970573-2956 $$$$ ZINC03970575 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.6180 4.1179 0.1837 C 0 0 0 0 0 0 3.3998 3.2096 0.1756 C 0 0 0 0 0 0 3.4676 1.8552 0.1589 C 0 0 0 0 0 0 2.2053 1.0627 0.1244 C 0 0 0 0 0 0 0.9414 1.8466 0.0937 C 0 0 0 0 0 0 -0.3092 1.1959 0.0401 C 0 0 0 0 0 0 -1.5080 1.9345 0.0171 C 0 0 0 0 0 0 -1.4435 3.3497 0.0479 C 0 0 0 0 0 0 -0.1992 4.0071 0.1026 C 0 0 0 0 0 0 0.9942 3.2602 0.1265 C 0 0 0 0 0 0 2.1876 3.8849 0.1827 N 0 0 0 0 0 0 -2.6765 1.2095 -0.0341 O 0 0 0 0 0 0 -3.9142 1.9118 -0.0514 C 0 0 0 0 0 0 -5.1048 0.9721 -0.1147 C 0 0 0 0 0 0 -4.9911 -0.2889 -0.7389 C 0 0 0 0 0 0 -6.1053 -1.1479 -0.8116 C 0 0 0 0 0 0 -7.3402 -0.7477 -0.2658 C 0 0 0 0 0 0 -7.4612 0.5128 0.3502 C 0 0 0 0 0 0 -6.3469 1.3719 0.4228 C 0 0 0 0 0 0 2.2275 -0.1687 0.1706 O 0 0 0 0 0 0 4.7748 1.0641 0.1020 C 0 0 0 0 0 0 4.6545 -0.0619 2.3280 C 0 0 0 0 0 0 5.2877 -0.1367 3.7288 C 0 0 0 0 0 0 6.7765 -0.5132 3.6598 C 0 0 0 0 0 0 7.5046 0.4652 2.7242 C 0 0 0 0 0 0 6.8355 0.5191 1.3400 C 0 0 0 0 0 0 7.4176 -0.5473 5.0545 C 0 0 0 0 0 0 5.2599 3.9118 1.0399 H 0 0 0 0 0 0 5.2017 3.9898 -0.7291 H 0 0 0 0 0 0 4.3362 5.1712 0.2375 H 0 0 0 0 0 0 -0.3602 0.1161 0.0156 H 0 0 0 0 0 0 -2.3367 3.9557 0.0302 H 0 0 0 0 0 0 -0.1774 5.0871 0.1255 H 0 0 0 0 0 0 -4.0011 2.5271 0.8457 H 0 0 0 0 0 0 -3.9614 2.5700 -0.9203 H 0 0 0 0 0 0 -4.0479 -0.6008 -1.1635 H 0 0 0 0 0 0 -6.0133 -2.1134 -1.2878 H 0 0 0 0 0 0 -8.1953 -1.4063 -0.3224 H 0 0 0 0 0 0 -8.4101 0.8210 0.7653 H 0 0 0 0 0 0 -6.4505 2.3387 0.8935 H 0 0 0 0 0 0 2.1741 4.8989 0.1723 H 0 0 0 0 0 0 4.6413 0.0986 -0.3906 H 0 0 0 0 0 0 5.4576 1.6156 -0.5452 H 0 0 0 0 0 0 3.6175 0.2526 2.4444 H 0 0 0 0 0 0 4.6300 -1.0544 1.8730 H 0 0 0 0 0 0 4.7487 -0.8703 4.3319 H 0 0 0 0 0 0 5.1674 0.8189 4.2425 H 0 0 0 0 0 0 6.8576 -1.5177 3.2386 H 0 0 0 0 0 0 8.5479 0.1626 2.6133 H 0 0 0 0 0 0 7.5269 1.4622 3.1682 H 0 0 0 0 0 0 6.9359 -0.4470 0.8406 H 0 0 0 0 0 0 7.3624 1.2473 0.7208 H 0 0 0 0 0 0 7.3759 0.4261 5.5454 H 0 0 0 0 0 0 6.9138 -1.2646 5.7043 H 0 0 0 0 0 0 8.4662 -0.8440 5.0016 H 0 0 0 0 0 0 5.3960 0.8829 1.4441 N 0 3 0 0 0 0 5.3646 1.7865 1.8964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 20 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 56 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03970575 > 47.7982 > 0.000100082 > 1 > ZINC03970575-2957 $$$$ ZINC03970575 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.7272 4.0045 -0.2161 C 0 0 0 0 0 0 3.4701 3.1562 -0.1296 C 0 0 0 0 0 0 3.5073 1.7506 0.0392 C 0 0 0 0 0 0 2.2724 1.0640 0.0632 C 0 0 0 0 0 0 1.0688 1.7931 -0.0472 C 0 0 0 0 0 0 -0.1903 1.1519 -0.0063 C 0 0 0 0 0 0 -1.3812 1.8919 -0.1182 C 0 0 0 0 0 0 -1.3061 3.2966 -0.2694 C 0 0 0 0 0 0 -0.0525 3.9356 -0.3039 C 0 0 0 0 0 0 1.1419 3.2034 -0.1951 C 0 0 0 0 0 0 2.3244 3.8490 -0.2257 N 0 0 0 0 0 0 -2.5526 1.1741 -0.0673 O 0 0 0 0 0 0 -3.7833 1.8670 -0.2472 C 0 0 0 0 0 0 -4.9759 0.9307 -0.1832 C 0 0 0 0 0 0 -6.1253 1.1949 -0.9580 C 0 0 0 0 0 0 -7.2418 0.3387 -0.8853 C 0 0 0 0 0 0 -7.2164 -0.7818 -0.0328 C 0 0 0 0 0 0 -6.0752 -1.0448 0.7491 C 0 0 0 0 0 0 -4.9587 -0.1887 0.6761 C 0 0 0 0 0 0 2.2670 -0.2964 0.2129 O 0 0 0 0 0 0 4.8250 0.9816 0.1371 C 0 0 0 0 0 0 4.4939 0.1054 2.4498 C 0 0 0 0 0 0 5.0434 0.1231 3.8879 C 0 0 0 0 0 0 6.4989 -0.3678 3.9467 C 0 0 0 0 0 0 7.3520 0.4560 2.9688 C 0 0 0 0 0 0 6.7647 0.4197 1.5471 C 0 0 0 0 0 0 7.0591 -0.3101 5.3751 C 0 0 0 0 0 0 5.3859 3.8284 0.6329 H 0 0 0 0 0 0 5.2688 3.7917 -1.1381 H 0 0 0 0 0 0 4.4831 5.0687 -0.2231 H 0 0 0 0 0 0 -0.2827 0.0848 0.1131 H 0 0 0 0 0 0 -2.1931 3.9062 -0.3581 H 0 0 0 0 0 0 0.0001 5.0078 -0.4182 H 0 0 0 0 0 0 -3.9092 2.6203 0.5319 H 0 0 0 0 0 0 -3.7830 2.3751 -1.2131 H 0 0 0 0 0 0 -6.1559 2.0543 -1.6120 H 0 0 0 0 0 0 -8.1194 0.5422 -1.4823 H 0 0 0 0 0 0 -8.0737 -1.4377 0.0234 H 0 0 0 0 0 0 -6.0577 -1.9023 1.4063 H 0 0 0 0 0 0 -4.0871 -0.3920 1.2811 H 0 0 0 0 0 0 1.4155 -0.6760 0.0353 H 0 0 0 0 0 0 4.7109 -0.0222 -0.2764 H 0 0 0 0 0 0 5.5557 1.4675 -0.5103 H 0 0 0 0 0 0 3.4833 0.5135 2.4702 H 0 0 0 0 0 0 4.4100 -0.9220 2.0901 H 0 0 0 0 0 0 4.4153 -0.5038 4.5240 H 0 0 0 0 0 0 4.9725 1.1318 4.2992 H 0 0 0 0 0 0 6.5221 -1.4125 3.6288 H 0 0 0 0 0 0 8.3725 0.0681 2.9520 H 0 0 0 0 0 0 7.4287 1.4881 3.3161 H 0 0 0 0 0 0 6.8148 -0.5965 1.1504 H 0 0 0 0 0 0 7.3791 1.0410 0.8931 H 0 0 0 0 0 0 7.0685 0.7077 5.7675 H 0 0 0 0 0 0 6.4653 -0.9197 6.0581 H 0 0 0 0 0 0 8.0821 -0.6874 5.4153 H 0 0 0 0 0 0 5.3551 0.8960 1.5258 N 0 3 0 0 0 0 5.3636 1.8373 1.8900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 56 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03970575 > 18.9761 > 7.25562e-05 > 1 > ZINC03970575-2958 $$$$ ZINC03970578 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.6944 4.7105 -0.8804 C 0 0 0 0 0 0 3.5782 3.7265 -0.5765 C 0 0 0 0 0 0 3.7833 2.4339 -0.2212 C 0 0 0 0 0 0 2.6083 1.5619 0.0547 C 0 0 0 0 0 0 1.2698 2.1748 -0.1502 C 0 0 0 0 0 0 0.0931 1.4203 0.0381 C 0 0 0 0 0 0 -1.1753 2.0019 -0.1515 C 0 0 0 0 0 0 -1.2566 3.3641 -0.5335 C 0 0 0 0 0 0 -0.0861 4.1247 -0.7212 C 0 0 0 0 0 0 1.1780 3.5344 -0.5311 C 0 0 0 0 0 0 2.3022 4.2580 -0.7059 N 0 0 0 0 0 0 -2.2634 1.1852 0.0553 O 0 0 0 0 0 0 -3.5653 1.7160 -0.1671 C 0 0 0 0 0 0 -4.6541 0.6905 0.0926 C 0 0 0 0 0 0 -5.8887 0.7880 -0.5838 C 0 0 0 0 0 0 -6.9110 -0.1485 -0.3336 C 0 0 0 0 0 0 -6.7058 -1.1835 0.5989 C 0 0 0 0 0 0 -5.4789 -1.2803 1.2831 C 0 0 0 0 0 0 -4.4566 -0.3438 1.0328 C 0 0 0 0 0 0 2.7712 0.4166 0.4879 O 0 0 0 0 0 0 5.1568 1.7691 -0.0854 C 0 0 0 0 0 0 5.3564 2.1703 2.3609 C 0 0 0 0 0 0 5.8819 1.6753 3.7228 C 0 0 0 0 0 0 7.4035 1.8437 3.8755 C 0 0 0 0 0 0 8.2387 0.8527 3.0539 C 0 0 0 0 0 0 7.8986 0.8260 1.5548 C 0 0 0 0 0 0 6.5213 0.1961 1.2692 C 0 0 0 0 0 0 5.3456 4.8406 -0.0154 H 0 0 0 0 0 0 5.2978 4.3625 -1.7201 H 0 0 0 0 0 0 4.3076 5.6957 -1.1470 H 0 0 0 0 0 0 0.1525 0.3806 0.3287 H 0 0 0 0 0 0 -2.2074 3.8510 -0.6888 H 0 0 0 0 0 0 -0.1749 5.1615 -1.0122 H 0 0 0 0 0 0 -3.7432 2.5657 0.4936 H 0 0 0 0 0 0 -3.6501 2.0641 -1.1979 H 0 0 0 0 0 0 -6.0569 1.5807 -1.2983 H 0 0 0 0 0 0 -7.8541 -0.0726 -0.8559 H 0 0 0 0 0 0 -7.4905 -1.9014 0.7911 H 0 0 0 0 0 0 -5.3228 -2.0724 2.0012 H 0 0 0 0 0 0 -3.5192 -0.4219 1.5641 H 0 0 0 0 0 0 2.1884 5.2230 -0.9967 H 0 0 0 0 0 0 5.2010 0.9962 -0.8549 H 0 0 0 0 0 0 5.9615 2.4674 -0.3144 H 0 0 0 0 0 0 5.9046 3.0668 2.0648 H 0 0 0 0 0 0 4.3210 2.4896 2.4913 H 0 0 0 0 0 0 5.5654 0.6541 3.9407 H 0 0 0 0 0 0 5.4168 2.2879 4.4976 H 0 0 0 0 0 0 7.6675 1.7206 4.9278 H 0 0 0 0 0 0 7.6928 2.8662 3.6260 H 0 0 0 0 0 0 8.1391 -0.1494 3.4751 H 0 0 0 0 0 0 9.2931 1.1099 3.1734 H 0 0 0 0 0 0 8.6563 0.2102 1.0665 H 0 0 0 0 0 0 7.9982 1.8157 1.1067 H 0 0 0 0 0 0 6.3134 -0.5849 2.0027 H 0 0 0 0 0 0 6.5578 -0.3334 0.3155 H 0 0 0 0 0 0 5.3866 1.1627 1.2593 N 0 3 0 0 0 0 4.5676 0.5752 1.3981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 20 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03970578 > 50.8384 > 9.84711e-05 > 1 > ZINC03970578-2959 $$$$ ZINC03970578 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.7038 4.7445 -0.9582 C 0 0 0 0 0 0 3.5584 3.7885 -0.6752 C 0 0 0 0 0 0 3.7604 2.4372 -0.3009 C 0 0 0 0 0 0 2.6153 1.6394 -0.0861 C 0 0 0 0 0 0 1.3326 2.2075 -0.2346 C 0 0 0 0 0 0 0.1590 1.4517 -0.0132 C 0 0 0 0 0 0 -1.1126 2.0327 -0.1673 C 0 0 0 0 0 0 -1.2063 3.3932 -0.5442 C 0 0 0 0 0 0 -0.0371 4.1473 -0.7571 C 0 0 0 0 0 0 1.2373 3.5748 -0.6076 C 0 0 0 0 0 0 2.3356 4.3283 -0.8096 N 0 0 0 0 0 0 -2.1901 1.2125 0.0696 O 0 0 0 0 0 0 -3.4988 1.7298 -0.1467 C 0 0 0 0 0 0 -4.5705 0.6938 0.1380 C 0 0 0 0 0 0 -5.7597 0.6773 -0.6216 C 0 0 0 0 0 0 -6.7644 -0.2709 -0.3453 C 0 0 0 0 0 0 -6.5873 -1.2024 0.6959 C 0 0 0 0 0 0 -5.4062 -1.1842 1.4626 C 0 0 0 0 0 0 -4.4014 -0.2362 1.1859 C 0 0 0 0 0 0 2.7800 0.3321 0.2947 O 0 0 0 0 0 0 5.1529 1.8235 -0.1629 C 0 0 0 0 0 0 5.2344 2.1210 2.3009 C 0 0 0 0 0 0 5.6981 1.5717 3.6645 C 0 0 0 0 0 0 7.2080 1.7483 3.9009 C 0 0 0 0 0 0 8.0948 0.8005 3.0825 C 0 0 0 0 0 0 7.8350 0.8379 1.5677 C 0 0 0 0 0 0 6.4813 0.2110 1.1803 C 0 0 0 0 0 0 5.3290 4.8758 -0.0755 H 0 0 0 0 0 0 5.3187 4.3782 -1.7804 H 0 0 0 0 0 0 4.3333 5.7306 -1.2452 H 0 0 0 0 0 0 0.1930 0.4151 0.2793 H 0 0 0 0 0 0 -2.1604 3.8825 -0.6730 H 0 0 0 0 0 0 -0.1126 5.1861 -1.0418 H 0 0 0 0 0 0 -3.6795 2.5842 0.5073 H 0 0 0 0 0 0 -3.5964 2.0676 -1.1799 H 0 0 0 0 0 0 -5.9068 1.3905 -1.4197 H 0 0 0 0 0 0 -7.6727 -0.2828 -0.9306 H 0 0 0 0 0 0 -7.3591 -1.9286 0.9083 H 0 0 0 0 0 0 -5.2729 -1.8961 2.2644 H 0 0 0 0 0 0 -3.4990 -0.2226 1.7794 H 0 0 0 0 0 0 1.9651 -0.1529 0.2170 H 0 0 0 0 0 0 5.2452 1.0884 -0.9643 H 0 0 0 0 0 0 5.9483 2.5505 -0.3242 H 0 0 0 0 0 0 5.7791 3.0391 2.0735 H 0 0 0 0 0 0 4.1873 2.4160 2.3887 H 0 0 0 0 0 0 5.3837 0.5388 3.8208 H 0 0 0 0 0 0 5.1870 2.1449 4.4406 H 0 0 0 0 0 0 7.4200 1.5835 4.9592 H 0 0 0 0 0 0 7.4973 2.7831 3.7091 H 0 0 0 0 0 0 7.9826 -0.2200 3.4536 H 0 0 0 0 0 0 9.1388 1.0599 3.2692 H 0 0 0 0 0 0 8.6241 0.2506 1.0939 H 0 0 0 0 0 0 7.9480 1.8475 1.1702 H 0 0 0 0 0 0 6.2435 -0.6058 1.8636 H 0 0 0 0 0 0 6.5722 -0.2701 0.2050 H 0 0 0 0 0 0 5.3387 1.1671 1.1582 N 0 3 0 0 0 0 4.5101 0.5795 1.2133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03970578 > 21.1958 > 9.01757e-05 > 1 > ZINC03970578-2960 $$$$ ZINC03970581 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.7544 2.4596 3.2400 C 0 0 0 0 0 0 3.5958 2.9648 2.0796 C 0 0 0 0 0 0 3.0934 3.2595 0.8547 C 0 0 0 0 0 0 4.0085 3.7755 -0.2035 C 0 0 0 0 0 0 5.4324 3.9487 0.1908 C 0 0 0 0 0 0 6.3782 4.4523 -0.7268 C 0 0 0 0 0 0 7.7282 4.6114 -0.3593 C 0 0 0 0 0 0 8.1292 4.2577 0.9529 C 0 0 0 0 0 0 7.1916 3.7530 1.8748 C 0 0 0 0 0 0 5.8439 3.5964 1.4979 C 0 0 0 0 0 0 4.9436 3.1100 2.3757 N 0 0 0 0 0 0 8.5741 5.1086 -1.3242 O 0 0 0 0 0 0 9.9497 5.2803 -1.0019 C 0 0 0 0 0 0 10.7450 5.8412 -2.1670 C 0 0 0 0 0 0 12.1229 5.5582 -2.2802 C 0 0 0 0 0 0 12.8716 6.0915 -3.3479 C 0 0 0 0 0 0 12.2473 6.9153 -4.3041 C 0 0 0 0 0 0 10.8745 7.2081 -4.1910 C 0 0 0 0 0 0 10.1259 6.6748 -3.1233 C 0 0 0 0 0 0 3.6009 3.9879 -1.3470 O 0 0 0 0 0 0 1.6093 3.1666 0.4947 C 0 0 0 0 0 0 1.8271 1.2585 -1.0759 C 0 0 0 0 0 0 1.4686 -0.2085 -1.3566 C 0 0 0 0 0 0 -0.0464 -0.3888 -1.4487 C 0 0 0 0 0 0 -0.7018 0.1378 -0.1698 C 0 0 0 0 0 0 -0.3207 1.6076 0.1161 C 0 0 1 0 0 0 -0.7025 2.2199 -0.7042 H 0 0 0 0 0 0 -1.0310 2.0554 1.4117 C 0 0 0 0 0 0 2.2429 1.5320 2.9838 H 0 0 0 0 0 0 3.3636 2.2590 4.1232 H 0 0 0 0 0 0 2.0079 3.2011 3.5288 H 0 0 0 0 0 0 6.0738 4.7233 -1.7284 H 0 0 0 0 0 0 9.1529 4.3646 1.2783 H 0 0 0 0 0 0 7.5229 3.4905 2.8691 H 0 0 0 0 0 0 10.0565 5.9685 -0.1621 H 0 0 0 0 0 0 10.3825 4.3213 -0.7121 H 0 0 0 0 0 0 12.6115 4.9307 -1.5492 H 0 0 0 0 0 0 13.9260 5.8704 -3.4331 H 0 0 0 0 0 0 12.8219 7.3251 -5.1226 H 0 0 0 0 0 0 10.3961 7.8434 -4.9223 H 0 0 0 0 0 0 9.0740 6.9070 -3.0404 H 0 0 0 0 0 0 5.2810 2.9021 3.3092 H 0 0 0 0 0 0 1.3467 3.8464 -0.3184 H 0 0 0 0 0 0 1.0792 3.5522 1.3621 H 0 0 0 0 0 0 2.9122 1.3168 -0.9951 H 0 0 0 0 0 0 1.5459 1.8814 -1.9279 H 0 0 0 0 0 0 1.8748 -0.8539 -0.5757 H 0 0 0 0 0 0 1.9354 -0.5326 -2.2889 H 0 0 0 0 0 0 -0.2939 -1.4419 -1.5954 H 0 0 0 0 0 0 -0.4372 0.1424 -2.3188 H 0 0 0 0 0 0 -0.4203 -0.4976 0.6722 H 0 0 0 0 0 0 -1.7855 0.0436 -0.2651 H 0 0 0 0 0 0 -0.5937 1.5969 2.2998 H 0 0 0 0 0 0 -1.0273 3.1372 1.5448 H 0 0 0 0 0 0 -2.0845 1.7707 1.3922 H 0 0 0 0 0 0 1.1709 1.7753 0.1647 N 0 3 2 0 0 0 1.4954 1.1890 0.9210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 20 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 56 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03970581 > 26_R_56_25_28_27 > 56_S_26_21_22_57 > 50.9917 > 6.90177e-05 > 1 > 26_R_56_25_28_27 > 56_S_26_21_22_57 > 26_R_56_25_28_27 > 56_S_26_21_22_57 > ZINC03970581-2961 $$$$ ZINC03970581 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.7528 2.5417 3.3677 C 0 0 0 0 0 0 3.6207 3.0412 2.2253 C 0 0 0 0 0 0 3.1006 3.3259 0.9392 C 0 0 0 0 0 0 3.9986 3.8245 -0.0315 C 0 0 0 0 0 0 5.3607 3.9885 0.3000 C 0 0 0 0 0 0 6.2993 4.4638 -0.6439 C 0 0 0 0 0 0 7.6545 4.6175 -0.3000 C 0 0 0 0 0 0 8.0725 4.2898 1.0113 C 0 0 0 0 0 0 7.1385 3.8128 1.9499 C 0 0 0 0 0 0 5.7831 3.6557 1.6143 C 0 0 0 0 0 0 4.9182 3.1885 2.5361 N 0 0 0 0 0 0 8.4857 5.0852 -1.2902 O 0 0 0 0 0 0 9.8741 5.2205 -1.0057 C 0 0 0 0 0 0 10.6490 5.7410 -2.2022 C 0 0 0 0 0 0 11.9780 5.3205 -2.4227 C 0 0 0 0 0 0 12.7061 5.8182 -3.5214 C 0 0 0 0 0 0 12.1109 6.7434 -4.4006 C 0 0 0 0 0 0 10.7882 7.1729 -4.1796 C 0 0 0 0 0 0 10.0601 6.6749 -3.0812 C 0 0 0 0 0 0 3.5328 4.1157 -1.2850 O 0 0 0 0 0 0 1.6144 3.1601 0.6128 C 0 0 0 0 0 0 1.9845 1.3393 -1.0320 C 0 0 0 0 0 0 1.6804 -0.1187 -1.4092 C 0 0 0 0 0 0 0.1791 -0.3272 -1.6082 C 0 0 0 0 0 0 -0.5698 0.1195 -0.3503 C 0 0 0 0 0 0 -0.2432 1.5808 0.0308 C 0 0 1 0 0 0 -0.5842 2.2249 -0.7830 H 0 0 0 0 0 0 -1.0470 1.9521 1.2957 C 0 0 0 0 0 0 2.1786 1.6633 3.0776 H 0 0 0 0 0 0 3.3615 2.2622 4.2300 H 0 0 0 0 0 0 2.0671 3.3231 3.6963 H 0 0 0 0 0 0 6.0152 4.7175 -1.6521 H 0 0 0 0 0 0 9.1015 4.3943 1.3219 H 0 0 0 0 0 0 7.4619 3.5632 2.9492 H 0 0 0 0 0 0 10.0238 5.9195 -0.1814 H 0 0 0 0 0 0 10.2861 4.2542 -0.7097 H 0 0 0 0 0 0 12.4448 4.6147 -1.7511 H 0 0 0 0 0 0 13.7228 5.4925 -3.6889 H 0 0 0 0 0 0 12.6705 7.1262 -5.2423 H 0 0 0 0 0 0 10.3334 7.8866 -4.8514 H 0 0 0 0 0 0 9.0473 7.0110 -2.9126 H 0 0 0 0 0 0 4.1661 4.5950 -1.8043 H 0 0 0 0 0 0 1.3137 3.8731 -0.1569 H 0 0 0 0 0 0 1.0659 3.4623 1.5021 H 0 0 0 0 0 0 3.0599 1.4161 -0.8730 H 0 0 0 0 0 0 1.7450 2.0002 -1.8674 H 0 0 0 0 0 0 2.0522 -0.7944 -0.6368 H 0 0 0 0 0 0 2.2140 -0.3841 -2.3240 H 0 0 0 0 0 0 -0.0320 -1.3767 -1.8223 H 0 0 0 0 0 0 -0.1683 0.2387 -2.4747 H 0 0 0 0 0 0 -0.3271 -0.5516 0.4759 H 0 0 0 0 0 0 -1.6426 0.0073 -0.5203 H 0 0 0 0 0 0 -0.6687 1.4477 2.1860 H 0 0 0 0 0 0 -1.0625 3.0251 1.4873 H 0 0 0 0 0 0 -2.0935 1.6619 1.1860 H 0 0 0 0 0 0 1.2373 1.7779 0.1857 N 0 3 2 0 0 0 1.5315 1.1571 0.9245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 56 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03970581 > 26_R_56_25_28_27 > 56_S_26_21_22_57 > 23.6206 > 0.000140926 > 1 > 26_R_56_25_28_27 > 56_S_26_21_22_57 > 26_R_56_25_28_27 > 56_S_26_21_22_57 > ZINC03970581-2962 $$$$ ZINC03970673 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.1200 3.8595 -1.4215 C 0 0 0 0 0 0 0.5178 1.8668 0.0014 C 0 0 0 0 0 0 -0.4746 2.2101 1.1004 C 0 0 0 0 0 0 -0.0308 2.7389 2.3277 C 0 0 0 0 0 0 -0.9504 3.0621 3.3495 C 0 0 0 0 0 0 -2.3408 2.8616 3.1324 C 0 0 0 0 0 0 -3.3206 3.1965 4.0946 C 0 0 0 0 0 0 -4.6744 2.9631 3.7957 C 0 0 0 0 0 0 -5.0147 2.4133 2.5502 C 0 0 0 0 0 0 -4.0974 2.1019 1.6142 N 0 0 0 0 0 0 -2.7968 2.3221 1.9033 C 0 0 0 0 0 0 -1.8562 2.0111 0.8978 C 0 0 0 0 0 0 -2.3465 1.5334 -0.2883 O 0 0 0 0 0 0 -0.4112 3.6542 4.6437 C 0 0 0 0 0 0 -0.5438 5.4584 4.5500 S 0 0 0 0 0 0 -0.2564 6.1000 6.1715 C 0 0 0 0 0 0 0.4999 5.3803 7.1213 C 0 0 0 0 0 0 0.7105 5.9182 8.4065 C 0 0 0 0 0 0 0.1696 7.1742 8.7439 C 0 0 0 0 0 0 -0.5802 7.8952 7.7945 C 0 0 0 0 0 0 -0.7910 7.3587 6.5092 C 0 0 0 0 0 0 0.5344 1.6067 -2.4797 C 0 0 0 0 0 0 2.0097 1.9098 -2.8348 C 0 0 0 0 0 0 2.4883 1.0307 -4.0025 C 0 0 0 0 0 0 1.5789 1.1883 -5.2319 C 0 0 0 0 0 0 0.1101 0.8976 -4.8836 C 0 0 0 0 0 0 -0.3725 1.7783 -3.7190 C 0 0 0 0 0 0 1.1533 4.2074 -1.4054 H 0 0 0 0 0 0 -0.3477 4.2229 -2.3357 H 0 0 0 0 0 0 -0.4004 4.3441 -0.5940 H 0 0 0 0 0 0 0.6016 0.7790 -0.0144 H 0 0 0 0 0 0 1.5106 2.2594 0.2270 H 0 0 0 0 0 0 1.0248 2.9083 2.4993 H 0 0 0 0 0 0 -3.0644 3.6367 5.0466 H 0 0 0 0 0 0 -5.4488 3.2080 4.5112 H 0 0 0 0 0 0 -6.0486 2.2266 2.2961 H 0 0 0 0 0 0 -3.2919 1.4520 -0.1167 H 0 0 0 0 0 0 -0.9492 3.2721 5.5115 H 0 0 0 0 0 0 0.6346 3.3782 4.7831 H 0 0 0 0 0 0 0.9321 4.4220 6.8808 H 0 0 0 0 0 0 1.2903 5.3697 9.1350 H 0 0 0 0 0 0 0.3325 7.5868 9.7299 H 0 0 0 0 0 0 -0.9927 8.8604 8.0516 H 0 0 0 0 0 0 -1.3659 7.9150 5.7831 H 0 0 0 0 0 0 0.4698 0.5492 -2.2148 H 0 0 0 0 0 0 2.1325 2.9553 -3.1202 H 0 0 0 0 0 0 2.6597 1.7424 -1.9752 H 0 0 0 0 0 0 2.5096 -0.0166 -3.6965 H 0 0 0 0 0 0 3.5147 1.2890 -4.2688 H 0 0 0 0 0 0 1.9107 0.5179 -6.0270 H 0 0 0 0 0 0 1.6706 2.1992 -5.6331 H 0 0 0 0 0 0 -0.0034 -0.1568 -4.6257 H 0 0 0 0 0 0 -0.5167 1.0631 -5.7615 H 0 0 0 0 0 0 -1.4042 1.5183 -3.4755 H 0 0 0 0 0 0 -0.3850 2.8142 -4.0585 H 0 0 0 0 0 0 0.0368 2.3794 -1.3055 N 0 3 2 0 0 0 -0.9573 2.1488 -1.2262 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 56 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 56 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03970673 > 56_R_22_2_1_57 > 4.75335 > 7.55266e-05 > 1 > 56_R_22_2_1_57 > 56_R_22_2_1_57 > ZINC03970673-2963 $$$$ ZINC03970752 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.6098 8.8369 10.0872 C 0 0 0 0 0 0 3.3919 7.5083 9.3532 C 0 0 0 0 0 0 3.2531 7.6896 7.8342 C 0 0 0 0 0 0 3.0352 6.3634 7.0968 C 0 0 0 0 0 0 2.9197 6.6375 5.7078 O 0 0 0 0 0 0 2.7407 5.5807 4.8433 C 0 0 0 0 0 0 2.6746 5.8868 3.4717 C 0 0 0 0 0 0 2.4949 4.8746 2.5110 C 0 0 0 0 0 0 2.3724 3.5206 2.9062 C 0 0 0 0 0 0 2.4379 3.2125 4.2869 C 0 0 0 0 0 0 2.6209 4.2287 5.2443 C 0 0 0 0 0 0 2.1822 2.4900 1.9289 N 0 0 0 0 0 0 2.7944 1.2932 1.9375 C 0 0 0 0 0 0 3.6017 0.8731 2.7577 O 0 0 0 0 0 0 2.3345 0.4288 0.7692 C 0 0 0 0 0 0 1.3990 1.3606 -0.0131 C 0 0 2 0 0 0 1.8430 1.6245 -0.9749 H 0 0 0 0 0 0 1.3490 2.5864 0.8827 C 0 0 0 0 0 0 0.4857 3.4371 0.6831 O 0 0 0 0 0 0 -0.6951 1.3430 -1.3742 C 0 0 0 0 0 0 -2.1245 0.8711 -1.2816 C 0 0 0 0 0 0 -2.5115 -0.3625 -1.8358 C 0 0 0 0 0 0 -3.8498 -0.7741 -1.6845 C 0 0 0 0 0 0 -4.7562 -0.0503 -1.0060 N 0 0 0 0 0 0 -4.3902 1.1297 -0.4767 C 0 0 0 0 0 0 -3.0764 1.6263 -0.5736 C 0 0 0 0 0 0 3.7050 8.6775 11.1618 H 0 0 0 0 0 0 4.5184 9.3339 9.7455 H 0 0 0 0 0 0 2.7746 9.5198 9.9273 H 0 0 0 0 0 0 2.4984 7.0229 9.7481 H 0 0 0 0 0 0 4.2263 6.8392 9.5679 H 0 0 0 0 0 0 4.1469 8.1751 7.4402 H 0 0 0 0 0 0 2.4196 8.3596 7.6197 H 0 0 0 0 0 0 2.1274 5.8816 7.4635 H 0 0 0 0 0 0 3.8779 5.6950 7.2816 H 0 0 0 0 0 0 2.7668 6.9166 3.1571 H 0 0 0 0 0 0 2.4552 5.1633 1.4708 H 0 0 0 0 0 0 2.3553 2.1936 4.6378 H 0 0 0 0 0 0 2.6690 3.9442 6.2845 H 0 0 0 0 0 0 1.8457 -0.4683 1.1512 H 0 0 0 0 0 0 3.2016 0.1263 0.1795 H 0 0 0 0 0 0 -0.6753 2.4322 -1.4480 H 0 0 0 0 0 0 -0.2234 0.9473 -2.2756 H 0 0 0 0 0 0 -1.8344 -0.9916 -2.3973 H 0 0 0 0 0 0 -4.1919 -1.7088 -2.1041 H 0 0 0 0 0 0 -5.1544 1.6840 0.0482 H 0 0 0 0 0 0 -2.8470 2.5861 -0.1284 H 0 0 0 0 0 0 0.0058 0.8688 -0.1656 N 0 3 0 0 0 0 -0.5413 1.2229 0.6113 H 0 0 0 0 0 0 -0.0422 -0.1393 -0.1679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 48 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03970752 > 16_R_48_18_15_17 > -23.2374 > 7.60367e-05 > 1 > 16_R_48_18_15_17 > 16_R_48_18_15_17 > ZINC03970752-2964 $$$$ ZINC03970753 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.0128 -1.1535 -2.1334 C 0 0 0 0 0 0 -0.8563 -0.8095 -0.9178 C 0 0 0 0 0 0 -0.0593 -0.1221 0.2011 C 0 0 0 0 0 0 -0.9242 0.2236 1.4186 C 0 0 0 0 0 0 -0.0993 0.8512 2.3896 O 0 0 0 0 0 0 -0.6681 1.2446 3.5803 C 0 0 0 0 0 0 -2.0353 1.0806 3.9081 C 0 0 0 0 0 0 -2.5293 1.5155 5.1532 C 0 0 0 0 0 0 -1.6703 2.1259 6.0989 C 0 0 0 0 0 0 -0.3040 2.2855 5.7671 C 0 0 0 0 0 0 0.1849 1.8485 4.5223 C 0 0 0 0 0 0 -2.1656 2.5762 7.3643 N 0 0 0 0 0 0 -1.5760 2.3293 8.5464 C 0 0 0 0 0 0 -0.5702 1.6610 8.7517 O 0 0 0 0 0 0 -2.3582 2.9539 9.6956 C 0 0 0 0 0 0 -3.4846 3.7140 8.9824 C 0 0 1 0 0 0 -3.3403 4.7909 9.0890 H 0 0 0 0 0 0 -3.2746 3.3113 7.5320 C 0 0 0 0 0 0 -4.1608 3.5433 6.7134 O 0 0 0 0 0 0 -5.8828 4.3596 9.2413 C 0 0 0 0 0 0 -7.2227 3.7247 9.5172 C 0 0 0 0 0 0 -7.9328 3.0891 8.4830 C 0 0 0 0 0 0 -9.1607 2.4734 8.7918 C 0 0 0 0 0 0 -9.6589 2.4431 10.0397 N 0 0 0 0 0 0 -8.9839 3.0506 11.0302 C 0 0 0 0 0 0 -7.7481 3.6928 10.8217 C 0 0 0 0 0 0 0.4577 -0.2580 -2.5687 H 0 0 0 0 0 0 0.8230 -1.8313 -1.8622 H 0 0 0 0 0 0 -0.5782 -1.6397 -2.9103 H 0 0 0 0 0 0 -1.3138 -1.7226 -0.5345 H 0 0 0 0 0 0 -1.6760 -0.1633 -1.2346 H 0 0 0 0 0 0 0.7608 -0.7683 0.5170 H 0 0 0 0 0 0 0.3992 0.7902 -0.1827 H 0 0 0 0 0 0 -1.7322 0.8933 1.1197 H 0 0 0 0 0 0 -1.3655 -0.6862 1.8288 H 0 0 0 0 0 0 -2.7263 0.6221 3.2174 H 0 0 0 0 0 0 -3.5786 1.3688 5.3619 H 0 0 0 0 0 0 0.3915 2.7392 6.4589 H 0 0 0 0 0 0 1.2313 1.9741 4.2829 H 0 0 0 0 0 0 -1.7037 3.6206 10.2596 H 0 0 0 0 0 0 -2.7106 2.1673 10.3640 H 0 0 0 0 0 0 -5.6936 5.1677 9.9503 H 0 0 0 0 0 0 -5.8869 4.7986 8.2416 H 0 0 0 0 0 0 -7.5888 3.0824 7.4567 H 0 0 0 0 0 0 -9.7434 1.9846 8.0247 H 0 0 0 0 0 0 -9.4287 3.0127 12.0139 H 0 0 0 0 0 0 -7.2593 4.1654 11.6627 H 0 0 0 0 0 0 -4.8595 3.3039 9.3659 N 0 3 0 0 0 0 -4.9002 2.9591 10.3136 H 0 0 0 0 0 0 -5.1595 2.5690 8.7355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 48 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03970753 > 16_S_48_18_15_17 > -22.5671 > 3.73195e-05 > 1 > 16_S_48_18_15_17 > 16_S_48_18_15_17 > ZINC03970753-2965 $$$$ ZINC03970868 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.5582 7.0073 -0.5175 C 0 0 0 0 0 0 -0.2650 7.7511 -0.2265 C 0 0 0 0 0 0 0.9183 7.1722 0.1166 C 0 0 0 0 0 0 2.0822 8.0584 0.3716 C 0 0 0 0 0 0 3.1964 7.6251 0.6686 O 0 0 0 0 0 0 1.8498 9.5189 0.2486 C 0 0 0 0 0 0 2.8868 10.4422 0.5074 C 0 0 0 0 0 0 2.6488 11.8253 0.4071 C 0 0 0 0 0 0 1.3715 12.2917 0.0441 C 0 0 0 0 0 0 0.3320 11.3735 -0.2334 C 0 0 0 0 0 0 0.5726 9.9832 -0.1245 C 0 0 0 0 0 0 -0.4507 9.1060 -0.3821 O 0 0 0 0 0 0 -1.0395 11.8914 -0.6468 C 0 0 0 0 0 0 -2.6674 13.6859 -0.1696 C 0 0 0 0 0 0 -1.9227 12.1963 1.6501 C 0 0 0 0 0 0 1.1258 13.6360 -0.0091 O 0 0 0 0 0 0 1.0267 5.7105 0.3354 C 0 0 0 0 0 0 1.9288 4.9341 -0.4199 C 0 0 0 0 0 0 1.9893 3.5490 -0.1892 C 0 0 0 0 0 0 1.1386 2.9885 0.7814 C 0 0 0 0 0 0 1.1686 1.6021 1.0391 C 0 0 0 0 0 0 0.3130 1.0514 2.0116 C 0 0 0 0 0 0 -0.5690 1.8853 2.7234 C 0 0 0 0 0 0 -0.5927 3.2691 2.4601 C 0 0 0 0 0 0 0.2552 3.8414 1.4927 C 0 0 0 0 0 0 0.2052 5.1708 1.2639 N 0 0 0 0 0 0 -2.0198 6.6722 0.4121 H 0 0 0 0 0 0 -2.2712 7.6427 -1.0429 H 0 0 0 0 0 0 -1.3711 6.1303 -1.1386 H 0 0 0 0 0 0 3.8694 10.0890 0.7930 H 0 0 0 0 0 0 3.4563 12.5115 0.6234 H 0 0 0 0 0 0 -0.9107 12.3987 -1.6045 H 0 0 0 0 0 0 -1.7522 11.0837 -0.8185 H 0 0 0 0 0 0 -3.5420 13.0861 -0.4277 H 0 0 0 0 0 0 -2.9730 14.4324 0.5653 H 0 0 0 0 0 0 -2.3478 14.2231 -1.0641 H 0 0 0 0 0 0 -1.0687 11.6681 2.0772 H 0 0 0 0 0 0 -2.2390 12.9404 2.3827 H 0 0 0 0 0 0 -2.7343 11.4773 1.5260 H 0 0 0 0 0 0 1.9266 14.1507 0.0305 H 0 0 0 0 0 0 2.5802 5.3907 -1.1524 H 0 0 0 0 0 0 2.6780 2.9302 -0.7457 H 0 0 0 0 0 0 1.8445 0.9571 0.4966 H 0 0 0 0 0 0 0.3336 -0.0118 2.2135 H 0 0 0 0 0 0 -1.2256 1.4636 3.4715 H 0 0 0 0 0 0 -1.2668 3.9089 3.0066 H 0 0 0 0 0 0 -1.5731 12.8398 0.3599 N 0 3 0 0 0 0 -0.7771 13.4517 0.5299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 47 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 47 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 47 1 0 0 0 16 40 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03970868 > 24.3017 > 5.43738e-05 > 1 > ZINC03970868-2966 $$$$ ZINC03971035 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.2189 -0.8200 4.3487 C 0 0 0 0 0 0 3.4567 -1.0730 3.3544 C 0 0 0 0 0 0 1.4701 -1.8233 2.0473 C 0 0 2 0 0 0 2.2535 -1.9690 1.3007 H 0 0 0 0 0 0 0.2775 -1.2082 1.2617 C 0 0 0 0 0 0 0.6365 -0.1126 0.3581 N 0 0 0 0 0 0 1.0990 1.0993 0.6857 C 0 0 0 0 0 0 1.4465 1.3490 1.8373 O 0 0 0 0 0 0 1.2074 2.0234 -0.4325 C 0 0 0 0 0 0 0.3792 2.0893 -1.5018 C 0 0 0 0 0 0 -0.8677 1.3511 -1.7643 C 0 0 0 0 0 0 -1.9032 1.2859 -0.7922 C 0 0 0 0 0 0 -3.0889 0.5577 -1.0409 C 0 0 0 0 0 0 -3.2090 -0.0911 -2.2788 C 0 0 0 0 0 0 -2.2142 -0.0221 -3.2308 C 0 0 0 0 0 0 -1.0286 0.6958 -3.0083 C 0 0 0 0 0 0 -2.5840 -0.7310 -4.3265 O 0 0 0 0 0 0 -3.8690 -1.2278 -4.0482 C 0 0 0 0 0 0 -4.2351 -0.8444 -2.7465 O 0 0 0 0 0 0 1.1633 -3.2108 2.6130 C 0 0 0 0 0 0 2.1637 -4.2095 2.5852 C 0 0 0 0 0 0 1.9076 -5.4914 3.1078 C 0 0 0 0 0 0 0.6484 -5.7889 3.6597 C 0 0 0 0 0 0 -0.3570 -4.8054 3.6854 C 0 0 0 0 0 0 -0.1037 -3.5226 3.1632 C 0 0 0 0 0 0 1.2973 -1.7354 4.9378 H 0 0 0 0 0 0 1.5764 0.0037 4.9682 H 0 0 0 0 0 0 0.1647 -0.6308 4.1460 H 0 0 0 0 0 0 4.0343 -1.0085 2.4312 H 0 0 0 0 0 0 3.8236 -0.2889 4.0186 H 0 0 0 0 0 0 3.6657 -2.0357 3.8236 H 0 0 0 0 0 0 -0.5233 -0.8790 1.9248 H 0 0 0 0 0 0 -0.1616 -1.9816 0.6288 H 0 0 0 0 0 0 0.3595 -0.2127 -0.6125 H 0 0 0 0 0 0 2.0407 2.7119 -0.4118 H 0 0 0 0 0 0 0.6314 2.8143 -2.2640 H 0 0 0 0 0 0 -1.7970 1.8082 0.1479 H 0 0 0 0 0 0 -3.8851 0.5083 -0.3126 H 0 0 0 0 0 0 -0.2663 0.7360 -3.7731 H 0 0 0 0 0 0 -4.5823 -0.8160 -4.7641 H 0 0 0 0 0 0 -3.8704 -2.3156 -4.1278 H 0 0 0 0 0 0 3.1371 -4.0112 2.1588 H 0 0 0 0 0 0 2.6744 -6.2539 3.0819 H 0 0 0 0 0 0 0.4511 -6.7754 4.0571 H 0 0 0 0 0 0 -1.3260 -5.0420 4.1038 H 0 0 0 0 0 0 -0.9003 -2.7936 3.1967 H 0 0 0 0 0 0 2.0078 -0.9020 3.0937 N 0 3 0 0 0 0 1.9094 0.0245 2.6641 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 3 47 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03971035 > 3_S_47_5_20_4 > 22.1267 > 6.54874e-05 > 1 > 3_S_47_5_20_4 > 3_S_47_5_20_4 > ZINC03971035-2967 $$$$ ZINC03971127 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.4751 -0.8234 -2.7932 C 0 0 0 0 0 0 -6.6534 -1.4677 -1.3098 S 0 0 0 0 0 0 -4.8710 -1.6196 -1.7328 C 0 0 0 0 0 0 -4.1162 -1.0639 -2.6228 N 0 0 0 0 0 0 -4.6467 -0.1103 -3.3711 C 0 0 0 0 0 0 -5.0313 0.7428 -4.0530 N 0 0 0 0 0 0 -4.2987 -2.5345 -0.8568 N 0 0 0 0 0 0 -4.0474 -2.0924 0.5134 C 0 0 0 0 0 0 -3.7464 -3.2556 1.4726 C 0 0 0 0 0 0 -3.0578 -4.6551 -0.4144 C 0 0 0 0 0 0 -3.3370 -3.5003 -1.3869 C 0 0 0 0 0 0 -2.2778 -5.2425 1.8766 C 0 0 0 0 0 0 -1.1292 -6.0900 1.3287 C 0 0 0 0 0 0 0.0501 -5.4977 0.8138 C 0 0 0 0 0 0 1.0811 -6.3023 0.2922 C 0 0 0 0 0 0 0.9455 -7.7024 0.2791 C 0 0 0 0 0 0 -0.2210 -8.2998 0.7901 C 0 0 0 0 0 0 -1.2537 -7.4979 1.3120 C 0 0 0 0 0 0 -2.0072 -4.7371 3.2938 C 0 0 0 0 0 0 -0.9064 -3.8951 3.5811 C 0 0 0 0 0 0 -0.6975 -3.4176 4.8891 C 0 0 0 0 0 0 -1.5842 -3.7745 5.9210 C 0 0 0 0 0 0 -2.6794 -4.6133 5.6465 C 0 0 0 0 0 0 -2.8904 -5.0927 4.3397 C 0 0 0 0 0 0 -8.5468 -1.0102 -2.7266 H 0 0 0 0 0 0 -7.3390 0.2540 -2.8754 H 0 0 0 0 0 0 -7.1041 -1.3120 -3.6945 H 0 0 0 0 0 0 -3.2098 -1.3923 0.4970 H 0 0 0 0 0 0 -4.9005 -1.5267 0.8937 H 0 0 0 0 0 0 -4.6569 -3.8322 1.6466 H 0 0 0 0 0 0 -3.4633 -2.8252 2.4340 H 0 0 0 0 0 0 -3.9435 -5.2886 -0.3364 H 0 0 0 0 0 0 -2.2723 -5.2773 -0.8452 H 0 0 0 0 0 0 -3.7091 -3.9017 -2.3324 H 0 0 0 0 0 0 -2.4093 -2.9763 -1.6260 H 0 0 0 0 0 0 -3.1423 -5.9061 1.9462 H 0 0 0 0 0 0 0.1922 -4.4279 0.8069 H 0 0 0 0 0 0 1.9842 -5.8505 -0.0955 H 0 0 0 0 0 0 1.7405 -8.3203 -0.1163 H 0 0 0 0 0 0 -0.3174 -9.3772 0.7862 H 0 0 0 0 0 0 -2.1354 -7.9837 1.7070 H 0 0 0 0 0 0 -0.2000 -3.6053 2.8191 H 0 0 0 0 0 0 0.1494 -2.7814 5.1086 H 0 0 0 0 0 0 -1.4186 -3.4123 6.9268 H 0 0 0 0 0 0 -3.3530 -4.8932 6.4453 H 0 0 0 0 0 0 -3.7365 -5.7416 4.1603 H 0 0 0 0 0 0 -2.6857 -4.1548 0.9378 N 0 3 0 0 0 0 -1.8617 -3.5851 0.8210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 3 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 47 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 36 1 0 0 0 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03971127 > 39.5767 > 5.51682e-05 > 1 > ZINC03971127-2968 $$$$ ZINC03971205 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.4425 1.7650 -1.6685 C 0 0 0 0 0 0 1.6900 2.3511 -1.3891 C 0 0 0 0 0 0 2.7304 1.5736 -0.8434 C 0 0 0 0 0 0 2.5416 0.1963 -0.5673 C 0 0 0 0 0 0 1.2776 -0.3774 -0.8553 C 0 0 0 0 0 0 0.2371 0.3997 -1.4010 C 0 0 0 0 0 0 3.6384 -0.6247 0.0084 C 0 0 0 0 0 0 3.4359 -1.8793 0.2494 N 0 0 0 0 0 0 4.4299 -2.6394 0.7752 N 0 0 0 0 0 0 4.2894 -3.9425 1.0493 C 0 0 0 0 0 0 3.2556 -4.5872 0.8571 O 0 0 0 0 0 0 5.4818 -4.6878 1.6388 C 0 0 0 0 0 0 5.0113 -6.5249 3.2644 C 0 0 0 0 0 0 4.4214 -7.9425 3.3697 C 0 0 0 0 0 0 5.1960 -8.8208 2.5626 O 0 0 0 0 0 0 5.1654 -8.4831 1.1814 C 0 0 0 0 0 0 5.7809 -7.0841 1.0007 C 0 0 0 0 0 0 4.9436 0.0022 0.2972 C 0 0 0 0 0 0 5.1887 0.5781 1.5622 C 0 0 0 0 0 0 6.4382 1.1659 1.8412 C 0 0 0 0 0 0 7.4453 1.1805 0.8567 C 0 0 0 0 0 0 7.2029 0.6102 -0.4081 C 0 0 0 0 0 0 5.9538 0.0222 -0.6881 C 0 0 0 0 0 0 -0.3557 2.3619 -2.0873 H 0 0 0 0 0 0 1.8496 3.4002 -1.5941 H 0 0 0 0 0 0 3.6741 2.0595 -0.6426 H 0 0 0 0 0 0 1.0893 -1.4236 -0.6608 H 0 0 0 0 0 0 -0.7206 -0.0531 -1.6147 H 0 0 0 0 0 0 5.2951 -2.1436 0.9468 H 0 0 0 0 0 0 6.3285 -4.6138 0.9542 H 0 0 0 0 0 0 5.7771 -4.2132 2.5761 H 0 0 0 0 0 0 6.0139 -6.5061 3.6957 H 0 0 0 0 0 0 4.3996 -5.8293 3.8420 H 0 0 0 0 0 0 3.3755 -7.9615 3.0574 H 0 0 0 0 0 0 4.4513 -8.2890 4.4034 H 0 0 0 0 0 0 4.1418 -8.5183 0.8035 H 0 0 0 0 0 0 5.7374 -9.2234 0.6207 H 0 0 0 0 0 0 5.7226 -6.7906 -0.0491 H 0 0 0 0 0 0 6.8385 -7.1052 1.2704 H 0 0 0 0 0 0 4.4152 0.5782 2.3180 H 0 0 0 0 0 0 6.6217 1.6159 2.8070 H 0 0 0 0 0 0 8.4008 1.6409 1.0678 H 0 0 0 0 0 0 7.9728 0.6341 -1.1669 H 0 0 0 0 0 0 5.7691 -0.4055 -1.6641 H 0 0 0 0 0 0 5.0646 -6.0964 1.8449 N 0 3 0 0 0 0 4.1015 -6.0448 1.5047 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03971205 > 41.6308 > 0.000105897 > 1 > ZINC03971205-2969 $$$$ ZINC03971215 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.5236 2.8449 -1.0103 C 0 0 0 0 0 0 -0.5925 1.3393 -1.3392 C 0 0 1 0 0 0 -1.6461 1.1040 -1.5004 H 0 0 0 0 0 0 0.1110 1.0417 -2.6825 C 0 0 0 0 0 0 1.1398 0.3709 -2.7050 O 0 0 0 0 0 0 -0.4577 1.5430 -3.7897 N 0 0 0 0 0 0 0.0354 1.3554 -5.0411 N 0 0 0 0 0 0 -0.5500 1.9042 -6.0554 C 0 0 0 0 0 0 -1.7439 2.7542 -5.8739 C 0 0 0 0 0 0 -3.0338 2.2151 -6.0660 C 0 0 0 0 0 0 -4.1727 3.0226 -5.8778 C 0 0 0 0 0 0 -4.0256 4.3710 -5.4983 C 0 0 0 0 0 0 -2.7398 4.9139 -5.3095 C 0 0 0 0 0 0 -1.6004 4.1072 -5.4975 C 0 0 0 0 0 0 -0.0127 1.6752 -7.4213 C 0 0 0 0 0 0 -0.5362 2.3755 -8.5366 C 0 0 0 0 0 0 -0.0253 2.1582 -9.8313 C 0 0 0 0 0 0 1.0189 1.2378 -10.0329 C 0 0 0 0 0 0 1.5522 0.5358 -8.9372 C 0 0 0 0 0 0 1.0411 0.7534 -7.6427 C 0 0 0 0 0 0 1.2263 0.7141 0.3378 C 0 0 0 0 0 0 1.4769 -0.1092 1.6141 C 0 0 0 0 0 0 1.2045 -1.4786 1.3521 O 0 0 0 0 0 0 -0.1438 -1.7212 0.9779 C 0 0 0 0 0 0 -0.4511 -0.9600 -0.3241 C 0 0 0 0 0 0 -1.0200 3.4398 -1.7788 H 0 0 0 0 0 0 -1.0145 3.0770 -0.0649 H 0 0 0 0 0 0 0.5050 3.2048 -0.9560 H 0 0 0 0 0 0 -1.2937 2.1092 -3.7484 H 0 0 0 0 0 0 -3.1518 1.1829 -6.3665 H 0 0 0 0 0 0 -5.1600 2.6111 -6.0358 H 0 0 0 0 0 0 -4.9002 4.9932 -5.3656 H 0 0 0 0 0 0 -2.6285 5.9533 -5.0335 H 0 0 0 0 0 0 -0.6143 4.5309 -5.3633 H 0 0 0 0 0 0 -1.3358 3.0926 -8.4202 H 0 0 0 0 0 0 -0.4346 2.7000 -10.6721 H 0 0 0 0 0 0 1.4115 1.0716 -11.0264 H 0 0 0 0 0 0 2.3559 -0.1706 -9.0887 H 0 0 0 0 0 0 1.4716 0.1998 -6.8201 H 0 0 0 0 0 0 1.9702 0.4271 -0.4057 H 0 0 0 0 0 0 1.4007 1.7665 0.5609 H 0 0 0 0 0 0 0.8599 0.2461 2.4412 H 0 0 0 0 0 0 2.5165 -0.0092 1.9288 H 0 0 0 0 0 0 -0.8187 -1.4214 1.7814 H 0 0 0 0 0 0 -0.2826 -2.7930 0.8300 H 0 0 0 0 0 0 -1.4961 -1.1123 -0.5985 H 0 0 0 0 0 0 0.1494 -1.3894 -1.1282 H 0 0 0 0 0 0 -0.1595 0.4937 -0.1736 N 0 3 0 0 0 0 -0.7594 0.7972 0.5786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03971215 > 2_S_48_4_1_3 > 67.9792 > 8.02883e-05 > 1 > 2_S_48_4_1_3 > 2_S_48_4_1_3 > ZINC03971215-2970 $$$$ ZINC03971219 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.5743 2.2974 -0.9636 C 0 0 0 0 0 0 1.2286 1.7157 0.4266 C 0 0 1 0 0 0 1.0920 2.5436 1.1246 H 0 0 0 0 0 0 -0.0798 0.9251 0.3190 C 0 0 0 0 0 0 -0.0052 -0.3033 0.2800 O 0 0 0 0 0 0 -1.2309 1.6099 0.2730 N 0 0 0 0 0 0 -2.4498 1.0169 0.2000 N 0 0 0 0 0 0 -3.5182 1.7421 0.1236 C 0 0 0 0 0 0 -3.4342 3.2162 0.0991 C 0 0 0 0 0 0 -3.6112 3.9562 1.2877 C 0 0 0 0 0 0 -3.5154 5.3615 1.2663 C 0 0 0 0 0 0 -3.2436 6.0309 0.0573 C 0 0 0 0 0 0 -3.0708 5.2963 -1.1319 C 0 0 0 0 0 0 -3.1664 3.8911 -1.1116 C 0 0 0 0 0 0 -4.8476 1.0818 0.0599 C 0 0 0 0 0 0 -6.0272 1.8385 -0.1508 C 0 0 0 0 0 0 -7.2871 1.2114 -0.2118 C 0 0 0 0 0 0 -7.3893 -0.1835 -0.0646 C 0 0 0 0 0 0 -6.2290 -0.9506 0.1427 C 0 0 0 0 0 0 -4.9692 -0.3232 0.2038 C 0 0 0 0 0 0 3.6921 1.1198 0.6596 C 0 0 0 0 0 0 4.5002 0.3643 1.7110 C 0 0 0 0 0 0 3.6148 0.4513 2.9509 C 0 0 0 0 0 0 2.1814 0.4696 2.4021 C 0 0 0 0 0 0 2.4422 2.9562 -0.9346 H 0 0 0 0 0 0 1.7704 1.5105 -1.6944 H 0 0 0 0 0 0 0.7511 2.8969 -1.3567 H 0 0 0 0 0 0 -1.2548 2.6211 0.2782 H 0 0 0 0 0 0 -3.8301 3.4480 2.2169 H 0 0 0 0 0 0 -3.6620 5.9282 2.1754 H 0 0 0 0 0 0 -3.1819 7.1106 0.0396 H 0 0 0 0 0 0 -2.8780 5.8133 -2.0617 H 0 0 0 0 0 0 -3.0453 3.3318 -2.0294 H 0 0 0 0 0 0 -5.9885 2.9114 -0.2715 H 0 0 0 0 0 0 -8.1779 1.8019 -0.3732 H 0 0 0 0 0 0 -8.3563 -0.6647 -0.1123 H 0 0 0 0 0 0 -6.3046 -2.0229 0.2541 H 0 0 0 0 0 0 -4.0959 -0.9395 0.3630 H 0 0 0 0 0 0 3.9778 0.8463 -0.3577 H 0 0 0 0 0 0 3.8609 2.1913 0.7842 H 0 0 0 0 0 0 5.4941 0.7871 1.8689 H 0 0 0 0 0 0 4.6277 -0.6785 1.4134 H 0 0 0 0 0 0 3.8194 1.3814 3.4846 H 0 0 0 0 0 0 3.7885 -0.3690 3.6498 H 0 0 0 0 0 0 1.5697 1.1839 2.9562 H 0 0 0 0 0 0 1.7124 -0.5103 2.5140 H 0 0 0 0 0 0 2.2778 0.7928 0.9526 N 0 3 0 0 0 0 2.0497 -0.0829 0.4883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 47 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03971219 > 2_S_47_4_1_3 > 62.3655 > 5.32077e-05 > 1 > 2_S_47_4_1_3 > 2_S_47_4_1_3 > ZINC03971219-2971 $$$$ ZINC03971223 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.2631 -6.1669 -0.0529 C 0 0 0 0 0 0 0.0370 -5.5364 1.1861 C 0 0 0 0 0 0 -1.0871 -4.7052 1.3587 C 0 0 0 0 0 0 -1.9881 -4.5015 0.2914 C 0 0 0 0 0 0 -1.7604 -5.1382 -0.9474 C 0 0 0 0 0 0 -0.6360 -5.9692 -1.1189 C 0 0 0 0 0 0 -3.1596 -3.6205 0.4679 C 0 0 0 0 0 0 -3.0726 -2.3480 0.2526 N 0 0 0 0 0 0 -1.8943 -1.8044 -0.1445 N 0 0 0 0 0 0 -1.7358 -0.4962 -0.3827 C 0 0 0 0 0 0 -2.6265 0.3460 -0.2610 O 0 0 0 0 0 0 -0.3661 -0.0060 -0.8327 C 0 0 0 0 0 0 -0.5927 1.7247 -2.6062 C 0 0 0 0 0 0 -0.9386 3.2031 -2.8561 C 0 0 0 0 0 0 0.0675 4.1334 -2.1632 C 0 0 0 0 0 0 0.1598 3.7962 -0.6679 C 0 0 0 0 0 0 0.4849 2.3076 -0.4491 C 0 0 0 0 0 0 -4.4575 -4.2029 0.8977 C 0 0 0 0 0 0 -4.5753 -5.5853 1.1874 C 0 0 0 0 0 0 -5.8061 -6.1363 1.5951 C 0 0 0 0 0 0 -6.9405 -5.3147 1.7208 C 0 0 0 0 0 0 -6.8419 -3.9405 1.4383 C 0 0 0 0 0 0 -5.6111 -3.3899 1.0306 C 0 0 0 0 0 0 1.1201 -6.8139 -0.1817 H 0 0 0 0 0 0 0.7205 -5.7010 2.0075 H 0 0 0 0 0 0 -1.2627 -4.2321 2.3153 H 0 0 0 0 0 0 -2.4535 -4.9980 -1.7656 H 0 0 0 0 0 0 -0.4682 -6.4653 -2.0649 H 0 0 0 0 0 0 -1.1383 -2.4692 -0.2478 H 0 0 0 0 0 0 -0.0171 -0.5822 -1.6911 H 0 0 0 0 0 0 0.3388 -0.1752 -0.0172 H 0 0 0 0 0 0 0.3500 1.4736 -3.0961 H 0 0 0 0 0 0 -1.3619 1.0938 -3.0559 H 0 0 0 0 0 0 -1.9470 3.4159 -2.4953 H 0 0 0 0 0 0 -0.9541 3.4066 -3.9285 H 0 0 0 0 0 0 -0.2305 5.1753 -2.2961 H 0 0 0 0 0 0 1.0497 4.0362 -2.6299 H 0 0 0 0 0 0 -0.7818 4.0482 -0.1759 H 0 0 0 0 0 0 0.9218 4.4181 -0.1944 H 0 0 0 0 0 0 0.4721 2.0927 0.6211 H 0 0 0 0 0 0 1.4929 2.0871 -0.8054 H 0 0 0 0 0 0 -3.7265 -6.2482 1.1037 H 0 0 0 0 0 0 -5.8801 -7.1924 1.8126 H 0 0 0 0 0 0 -7.8848 -5.7377 2.0339 H 0 0 0 0 0 0 -7.7120 -3.3068 1.5346 H 0 0 0 0 0 0 -5.5672 -2.3306 0.8210 H 0 0 0 0 0 0 -0.4941 1.4372 -1.1509 N 0 3 0 0 0 0 -1.4174 1.6314 -0.7605 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03971223 > 37.9233 > 0.00011528 > 1 > ZINC03971223-2972 $$$$ ZINC03971225 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.5406 5.0911 2.6622 C 0 0 0 0 0 0 -3.0265 3.7328 2.1488 C 0 0 1 0 0 0 -4.0028 3.5222 2.5901 H 0 0 0 0 0 0 -3.1187 3.6857 0.6112 C 0 0 0 0 0 0 -2.5562 1.2998 0.7068 C 0 0 0 0 0 0 -2.4800 1.4154 2.2415 C 0 0 2 0 0 0 -3.4555 1.2011 2.6831 H 0 0 0 0 0 0 -2.0928 2.7449 2.5694 O 0 0 0 0 0 0 -1.4484 0.4598 2.8476 C 0 0 0 0 0 0 -3.7607 2.1972 -1.2885 C 0 0 0 0 0 0 -5.2364 1.8460 -1.4425 C 0 0 0 0 0 0 -5.9035 1.7307 -0.4115 O 0 0 0 0 0 0 -5.7224 1.6834 -2.6796 N 0 0 0 0 0 0 -7.0183 1.3699 -2.9337 N 0 0 0 0 0 0 -7.4226 1.2264 -4.1540 C 0 0 0 0 0 0 -6.4919 1.4005 -5.2869 C 0 0 0 0 0 0 -6.3090 2.6752 -5.8647 C 0 0 0 0 0 0 -5.4122 2.8428 -6.9380 C 0 0 0 0 0 0 -4.6968 1.7371 -7.4373 C 0 0 0 0 0 0 -4.8795 0.4628 -6.8658 C 0 0 0 0 0 0 -5.7761 0.2941 -5.7924 C 0 0 0 0 0 0 -8.8435 0.8811 -4.4184 C 0 0 0 0 0 0 -9.3236 0.7360 -5.7440 C 0 0 0 0 0 0 -10.6709 0.4087 -5.9936 C 0 0 0 0 0 0 -11.5620 0.2209 -4.9220 C 0 0 0 0 0 0 -11.1034 0.3611 -3.5999 C 0 0 0 0 0 0 -9.7561 0.6883 -3.3508 C 0 0 0 0 0 0 -3.2218 5.8925 2.3742 H 0 0 0 0 0 0 -2.4731 5.0936 3.7509 H 0 0 0 0 0 0 -1.5518 5.3354 2.2724 H 0 0 0 0 0 0 -2.1651 3.9753 0.1655 H 0 0 0 0 0 0 -3.8667 4.4017 0.2650 H 0 0 0 0 0 0 -1.5657 1.4332 0.2672 H 0 0 0 0 0 0 -2.8999 0.3014 0.4292 H 0 0 0 0 0 0 -0.4477 0.6535 2.4598 H 0 0 0 0 0 0 -1.4063 0.5701 3.9319 H 0 0 0 0 0 0 -1.6953 -0.5806 2.6333 H 0 0 0 0 0 0 -3.5532 3.1281 -1.8188 H 0 0 0 0 0 0 -3.1535 1.4164 -1.7495 H 0 0 0 0 0 0 -5.1432 1.7860 -3.5029 H 0 0 0 0 0 0 -6.8637 3.5252 -5.4913 H 0 0 0 0 0 0 -5.2804 3.8176 -7.3867 H 0 0 0 0 0 0 -4.0160 1.8642 -8.2680 H 0 0 0 0 0 0 -4.3392 -0.3871 -7.2590 H 0 0 0 0 0 0 -5.9203 -0.6881 -5.3634 H 0 0 0 0 0 0 -8.6698 0.8726 -6.5931 H 0 0 0 0 0 0 -11.0218 0.3015 -7.0102 H 0 0 0 0 0 0 -12.5959 -0.0302 -5.1137 H 0 0 0 0 0 0 -11.7861 0.2174 -2.7746 H 0 0 0 0 0 0 -9.4336 0.7891 -2.3242 H 0 0 0 0 0 0 -3.4851 2.3202 0.1638 N 0 3 0 0 0 0 -4.4144 2.1162 0.5382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 51 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03971225 > 2_S_8_4_1_3 > 6_R_8_5_9_7 > 36.6441 > 6.691e-05 > 1 > 2_S_8_4_1_3 > 6_R_8_5_9_7 > 2_S_8_4_1_3 > 6_R_8_5_9_7 > ZINC03971225-2973 $$$$ ZINC03971338 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.0242 1.5334 2.1043 C 0 0 0 0 0 0 -2.1210 1.0912 1.1012 O 0 0 0 0 0 0 -0.8215 1.3633 1.2234 C 0 0 0 0 0 0 -0.2983 1.9767 2.1516 O 0 0 0 0 0 0 -0.0342 0.8377 0.0126 C 0 0 1 0 0 0 -0.4706 -0.0969 -0.3430 H 0 0 0 0 0 0 -0.1459 1.9188 -1.0847 C 0 0 0 0 0 0 0.8731 1.8135 -2.1929 C 0 0 0 0 0 0 0.6951 2.5524 -3.3807 C 0 0 0 0 0 0 1.6651 2.4948 -4.3984 C 0 0 0 0 0 0 2.8156 1.7027 -4.2293 C 0 0 0 0 0 0 2.9944 0.9651 -3.0438 C 0 0 0 0 0 0 2.0239 1.0174 -2.0204 C 0 0 0 0 0 0 2.2212 0.1824 -0.7686 C 0 0 0 0 0 0 1.5636 -0.3907 1.5339 C 0 0 0 0 0 0 2.9328 -0.3310 2.0347 N 0 0 0 0 0 0 3.4689 0.6456 2.8713 C 0 0 0 0 0 0 2.9466 1.8105 3.4676 C 0 0 0 0 0 0 3.7936 2.6081 4.2621 C 0 0 0 0 0 0 5.1414 2.2408 4.4539 C 0 0 0 0 0 0 5.6541 1.0693 3.8588 C 0 0 0 0 0 0 4.8261 0.2530 3.0641 C 0 0 0 0 0 0 5.1028 -0.9153 2.3879 N 0 0 0 0 0 0 3.9395 -1.2178 1.8260 C 0 0 0 0 0 0 3.7015 -2.6295 0.7953 S 0 0 0 0 0 0 5.2792 -3.4890 1.0775 C 0 0 0 0 0 0 -4.0404 1.2307 1.8509 H 0 0 0 0 0 0 -2.7738 1.1021 3.0746 H 0 0 0 0 0 0 -3.0070 2.6206 2.1935 H 0 0 0 0 0 0 -1.1457 1.8902 -1.5230 H 0 0 0 0 0 0 -0.0338 2.9195 -0.6601 H 0 0 0 0 0 0 -0.1790 3.1740 -3.5208 H 0 0 0 0 0 0 1.5295 3.0614 -5.3096 H 0 0 0 0 0 0 3.5592 1.6602 -5.0136 H 0 0 0 0 0 0 3.8808 0.3545 -2.9373 H 0 0 0 0 0 0 3.2804 0.2277 -0.5114 H 0 0 0 0 0 0 2.0037 -0.8535 -1.0360 H 0 0 0 0 0 0 0.9222 -0.1966 2.3926 H 0 0 0 0 0 0 1.3116 -1.4018 1.2115 H 0 0 0 0 0 0 1.9141 2.1051 3.3578 H 0 0 0 0 0 0 3.4137 3.5042 4.7386 H 0 0 0 0 0 0 5.7855 2.8573 5.0687 H 0 0 0 0 0 0 6.6860 0.7873 4.0134 H 0 0 0 0 0 0 6.1189 -2.8799 0.7408 H 0 0 0 0 0 0 5.4152 -3.7073 2.1374 H 0 0 0 0 0 0 5.3002 -4.4310 0.5297 H 0 0 0 0 0 0 1.3922 0.5872 0.4059 N 0 3 2 0 0 0 1.7257 1.4851 0.7310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 47 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 47 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03971338 > 5_R_47_3_7_6 > 47_S_15_5_14_48 > -2.79278 > 7.33425e-05 > 1 > 5_R_47_3_7_6 > 47_S_15_5_14_48 > 5_R_47_3_7_6 > 47_S_15_5_14_48 > ZINC03971338-2974 $$$$ ZINC03971338 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.9459 1.7265 2.1469 C 0 0 0 0 0 0 -2.0765 1.2064 1.1508 O 0 0 0 0 0 0 -0.7692 1.4506 1.2212 C 0 0 0 0 0 0 -0.1985 2.0897 2.1049 O 0 0 0 0 0 0 -0.0340 0.8519 0.0109 C 0 0 1 0 0 0 -0.4860 -0.1014 -0.2683 H 0 0 0 0 0 0 -0.1987 1.8656 -1.1459 C 0 0 0 0 0 0 0.8142 1.7501 -2.2600 C 0 0 0 0 0 0 0.6272 2.4804 -3.4516 C 0 0 0 0 0 0 1.5877 2.4133 -4.4774 C 0 0 0 0 0 0 2.7375 1.6194 -4.3138 C 0 0 0 0 0 0 2.9260 0.8898 -3.1248 C 0 0 0 0 0 0 1.9650 0.9535 -2.0927 C 0 0 0 0 0 0 2.1640 0.1312 -0.8356 C 0 0 0 0 0 0 1.6331 -0.2875 1.5380 C 0 0 0 0 0 0 3.0495 -0.2775 1.9949 N 0 0 0 0 0 0 3.4934 0.6673 2.9378 C 0 0 0 0 0 0 2.8693 1.7435 3.5715 C 0 0 0 0 0 0 3.6475 2.4950 4.4812 C 0 0 0 0 0 0 4.9970 2.1736 4.7372 C 0 0 0 0 0 0 5.6238 1.0799 4.0999 C 0 0 0 0 0 0 4.8461 0.3402 3.2096 C 0 0 0 0 0 0 4.0532 -1.1695 1.7412 C 0 0 0 0 0 0 3.9291 -2.5388 0.6460 S 0 0 0 0 0 0 5.4201 -3.5525 0.8663 C 0 0 0 0 0 0 -3.9746 1.4359 1.9321 H 0 0 0 0 0 0 -2.6852 1.3434 3.1345 H 0 0 0 0 0 0 -2.9016 2.8163 2.1743 H 0 0 0 0 0 0 -1.1997 1.7694 -1.5724 H 0 0 0 0 0 0 -0.1306 2.8936 -0.7809 H 0 0 0 0 0 0 -0.2486 3.1005 -3.5914 H 0 0 0 0 0 0 1.4428 2.9711 -5.3931 H 0 0 0 0 0 0 3.4697 1.5673 -5.1086 H 0 0 0 0 0 0 3.8095 0.2739 -3.0289 H 0 0 0 0 0 0 3.2328 0.1243 -0.6232 H 0 0 0 0 0 0 1.8757 -0.8968 -1.0649 H 0 0 0 0 0 0 1.0233 -0.0554 2.4105 H 0 0 0 0 0 0 1.3663 -1.3125 1.2711 H 0 0 0 0 0 0 1.8343 2.0172 3.4248 H 0 0 0 0 0 0 3.1998 3.3365 5.0033 H 0 0 0 0 0 0 5.5581 2.7763 5.4462 H 0 0 0 0 0 0 6.6587 0.8447 4.3213 H 0 0 0 0 0 0 6.3181 -2.9946 0.5999 H 0 0 0 0 0 0 5.5080 -3.8976 1.8971 H 0 0 0 0 0 0 5.3691 -4.4320 0.2224 H 0 0 0 0 0 0 1.4117 0.6211 0.3560 N 0 3 2 0 0 0 1.7519 1.5443 0.5858 H 0 0 0 0 0 0 5.1481 -0.7906 2.4481 N 0 3 0 0 0 0 6.0277 -1.2921 2.4222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 46 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 46 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 48 2 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03971338 > 5_R_46_3_7_6 > 46_S_15_5_14_47 > 86.48 > 6.07499e-05 > 1 > 5_R_46_3_7_6 > 46_S_15_5_14_47 > 5_R_46_3_7_6 > 46_S_15_5_14_47 > ZINC03971338-2975 $$$$ ZINC03971339 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.9240 6.4926 0.0198 C 0 0 0 0 0 0 7.3197 5.4246 -0.6955 O 0 0 0 0 0 0 6.0464 5.1115 -0.4505 C 0 0 0 0 0 0 5.3163 5.6652 0.3675 O 0 0 0 0 0 0 5.5793 3.9683 -1.3658 C 0 0 2 0 0 0 6.4049 3.2803 -1.5535 H 0 0 0 0 0 0 5.1302 4.6164 -2.6910 C 0 0 0 0 0 0 4.3336 3.7072 -3.5941 C 0 0 0 0 0 0 4.1648 4.0410 -4.9537 C 0 0 0 0 0 0 3.3884 3.2178 -5.7899 C 0 0 0 0 0 0 2.7764 2.0633 -5.2682 C 0 0 0 0 0 0 2.9435 1.7299 -3.9108 C 0 0 0 0 0 0 3.7231 2.5501 -3.0671 C 0 0 0 0 0 0 3.9134 2.1482 -1.6146 C 0 0 0 0 0 0 4.7853 2.6528 0.6388 C 0 0 0 0 0 0 3.6080 2.0352 1.2423 N 0 0 0 0 0 0 3.4694 0.7036 1.6287 C 0 0 0 0 0 0 4.3108 -0.4249 1.5582 C 0 0 0 0 0 0 3.8358 -1.6608 2.0401 C 0 0 0 0 0 0 2.5379 -1.7603 2.5822 C 0 0 0 0 0 0 1.7032 -0.6255 2.6510 C 0 0 0 0 0 0 2.1563 0.6219 2.1796 C 0 0 0 0 0 0 1.5250 1.8467 2.1367 N 0 0 0 0 0 0 2.4449 2.6348 1.5972 C 0 0 0 0 0 0 2.1876 4.3449 1.2540 S 0 0 0 0 0 0 0.6221 4.6036 2.1425 C 0 0 0 0 0 0 8.9589 6.6174 -0.2996 H 0 0 0 0 0 0 7.3980 7.4311 -0.1617 H 0 0 0 0 0 0 7.9215 6.2962 1.0929 H 0 0 0 0 0 0 4.5082 5.4951 -2.5033 H 0 0 0 0 0 0 6.0047 4.9771 -3.2368 H 0 0 0 0 0 0 4.6202 4.9312 -5.3663 H 0 0 0 0 0 0 3.2575 3.4736 -6.8325 H 0 0 0 0 0 0 2.1793 1.4333 -5.9135 H 0 0 0 0 0 0 2.4700 0.8347 -3.5312 H 0 0 0 0 0 0 4.5785 1.2826 -1.6030 H 0 0 0 0 0 0 2.9458 1.8057 -1.2441 H 0 0 0 0 0 0 5.1351 3.3992 1.3515 H 0 0 0 0 0 0 5.5816 1.9119 0.5555 H 0 0 0 0 0 0 5.3115 -0.3737 1.1578 H 0 0 0 0 0 0 4.4650 -2.5423 2.0033 H 0 0 0 0 0 0 2.1807 -2.7131 2.9532 H 0 0 0 0 0 0 0.7103 -0.7050 3.0708 H 0 0 0 0 0 0 -0.1709 3.9853 1.7203 H 0 0 0 0 0 0 0.7314 4.3504 3.1977 H 0 0 0 0 0 0 0.3148 5.6470 2.0720 H 0 0 0 0 0 0 4.4577 3.2123 -0.7176 N 0 3 1 0 0 0 3.7351 3.9103 -0.5775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 47 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 47 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03971339 > 5_S_47_3_7_6 > 47_R_15_5_14_48 > -2.32487 > 5.23629e-05 > 1 > 5_S_47_3_7_6 > 47_R_15_5_14_48 > 5_S_47_3_7_6 > 47_R_15_5_14_48 > ZINC03971339-2976 $$$$ ZINC03971339 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 7.3695 4.7138 1.2710 C 0 0 0 0 0 0 6.8832 4.1134 0.0791 O 0 0 0 0 0 0 5.5804 3.8665 -0.0538 C 0 0 0 0 0 0 4.7218 4.0699 0.8044 O 0 0 0 0 0 0 5.2774 3.3224 -1.4615 C 0 0 2 0 0 0 6.1376 2.7642 -1.8347 H 0 0 0 0 0 0 5.0191 4.5398 -2.3756 C 0 0 0 0 0 0 4.3043 4.2247 -3.6703 C 0 0 0 0 0 0 4.2241 5.2067 -4.6791 C 0 0 0 0 0 0 3.5217 4.9397 -5.8686 C 0 0 0 0 0 0 2.8947 3.6936 -6.0513 C 0 0 0 0 0 0 2.9730 2.7114 -5.0461 C 0 0 0 0 0 0 3.6786 2.9724 -3.8520 C 0 0 0 0 0 0 3.7831 1.8896 -2.7950 C 0 0 0 0 0 0 4.1626 1.2626 -0.4570 C 0 0 0 0 0 0 3.3814 1.5188 0.7861 N 0 0 0 0 0 0 3.8064 0.9257 1.9896 C 0 0 0 0 0 0 4.8870 0.0994 2.3105 C 0 0 0 0 0 0 5.0087 -0.3076 3.6588 C 0 0 0 0 0 0 4.0808 0.1027 4.6388 C 0 0 0 0 0 0 2.9868 0.9334 4.3106 C 0 0 0 0 0 0 2.8721 1.3255 2.9772 C 0 0 0 0 0 0 2.2204 2.2071 1.0140 C 0 0 0 0 0 0 1.3032 3.0795 -0.2110 S 0 0 0 0 0 0 -0.1116 3.8591 0.6195 C 0 0 0 0 0 0 8.4495 4.8491 1.2062 H 0 0 0 0 0 0 6.9156 5.6935 1.4276 H 0 0 0 0 0 0 7.1573 4.0898 2.1401 H 0 0 0 0 0 0 4.4119 5.2901 -1.8633 H 0 0 0 0 0 0 5.9671 5.0302 -2.6076 H 0 0 0 0 0 0 4.6929 6.1735 -4.5519 H 0 0 0 0 0 0 3.4612 5.6923 -6.6435 H 0 0 0 0 0 0 2.3577 3.4929 -6.9689 H 0 0 0 0 0 0 2.4927 1.7571 -5.2140 H 0 0 0 0 0 0 4.5527 1.1833 -3.1132 H 0 0 0 0 0 0 2.8370 1.3446 -2.7723 H 0 0 0 0 0 0 5.2029 1.0441 -0.2124 H 0 0 0 0 0 0 3.7496 0.3461 -0.8848 H 0 0 0 0 0 0 5.6180 -0.2445 1.5920 H 0 0 0 0 0 0 5.8316 -0.9528 3.9539 H 0 0 0 0 0 0 4.2112 -0.2335 5.6637 H 0 0 0 0 0 0 2.2822 1.2311 5.0784 H 0 0 0 0 0 0 -0.7572 3.1098 1.0788 H 0 0 0 0 0 0 0.2222 4.5592 1.3861 H 0 0 0 0 0 0 -0.7082 4.4154 -0.1052 H 0 0 0 0 0 0 4.0900 2.4053 -1.4319 N 0 3 1 0 0 0 3.3031 2.9943 -1.1898 H 0 0 0 0 0 0 1.9169 2.1117 2.3329 N 0 3 0 0 0 0 1.1090 2.5544 2.7523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 46 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 46 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 48 2 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03971339 > 5_S_46_3_7_6 > 46_R_15_5_14_47 > 85.3064 > 8.72959e-05 > 1 > 5_S_46_3_7_6 > 46_R_15_5_14_47 > 5_S_46_3_7_6 > 46_R_15_5_14_47 > ZINC03971339-2977 $$$$ ZINC03971400 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.5043 -1.0346 -1.2106 C 0 0 0 0 0 0 0.3510 -0.0345 -0.4561 C 0 0 0 0 0 0 -0.0012 1.1923 -0.0230 C 0 0 0 0 0 0 -1.3184 1.8450 -0.1019 C 0 0 0 0 0 0 -2.5201 1.1223 0.0615 C 0 0 0 0 0 0 -3.7677 1.7710 -0.0399 C 0 0 0 0 0 0 -3.8043 3.1555 -0.3052 C 0 0 0 0 0 0 -2.6204 3.8978 -0.4640 C 0 0 0 0 0 0 -1.3758 3.2310 -0.3612 C 0 0 0 0 0 0 -2.7744 5.2433 -0.7224 O 0 0 0 0 0 0 -1.6017 6.0372 -0.8477 C 0 0 0 0 0 0 -4.9915 3.8091 -0.4328 O 0 0 0 0 0 0 -5.0514 0.9805 0.1523 C 0 0 0 0 0 0 -5.9598 1.2643 -2.1469 C 0 0 0 0 0 0 -6.3190 0.5224 -3.4444 C 0 0 0 0 0 0 -7.2426 -0.5861 -3.2000 N 0 0 0 0 0 0 -6.8385 -1.5102 -2.1416 C 0 0 0 0 0 0 -6.4790 -0.7605 -0.8477 C 0 0 0 0 0 0 -8.3186 -0.8205 -3.9927 C 0 0 0 0 0 0 -8.6658 -2.1399 -4.3667 C 0 0 0 0 0 0 -9.7839 -2.3835 -5.1878 C 0 0 0 0 0 0 -10.5716 -1.3110 -5.6439 C 0 0 0 0 0 0 -10.2382 0.0055 -5.2773 C 0 0 0 0 0 0 -9.1189 0.2491 -4.4577 C 0 0 0 0 0 0 0.0851 -1.4784 -2.0139 H 0 0 0 0 0 0 -0.8250 -1.8379 -0.5469 H 0 0 0 0 0 0 -1.3767 -0.5741 -1.6703 H 0 0 0 0 0 0 1.3613 -0.3660 -0.2561 H 0 0 0 0 0 0 0.7647 1.7703 0.4771 H 0 0 0 0 0 0 -2.4731 0.0684 0.2943 H 0 0 0 0 0 0 -0.4465 3.7668 -0.4858 H 0 0 0 0 0 0 -1.8852 7.0747 -1.0260 H 0 0 0 0 0 0 -1.0027 6.0127 0.0638 H 0 0 0 0 0 0 -0.9892 5.7147 -1.6908 H 0 0 0 0 0 0 -4.8059 4.7398 -0.5266 H 0 0 0 0 0 0 -4.8632 0.2329 0.9247 H 0 0 0 0 0 0 -5.8459 1.6184 0.5444 H 0 0 0 0 0 0 -6.8265 1.8185 -1.7814 H 0 0 0 0 0 0 -5.1905 2.0007 -2.3788 H 0 0 0 0 0 0 -5.4158 0.1148 -3.9018 H 0 0 0 0 0 0 -6.7154 1.2289 -4.1748 H 0 0 0 0 0 0 -5.9921 -2.1028 -2.4936 H 0 0 0 0 0 0 -7.6409 -2.2176 -1.9220 H 0 0 0 0 0 0 -6.0896 -1.4719 -0.1175 H 0 0 0 0 0 0 -7.3831 -0.3277 -0.4143 H 0 0 0 0 0 0 -8.0725 -2.9837 -4.0483 H 0 0 0 0 0 0 -10.0359 -3.3950 -5.4728 H 0 0 0 0 0 0 -11.4300 -1.4980 -6.2746 H 0 0 0 0 0 0 -10.8451 0.8298 -5.6239 H 0 0 0 0 0 0 -8.9029 1.2695 -4.1810 H 0 0 0 0 0 0 -5.4895 0.3172 -1.1009 N 0 3 0 0 0 0 -4.6752 -0.1336 -1.4896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03971400 > 30.7855 > 0.000107244 > 1 > ZINC03971400-2978 $$$$ ZINC03971699 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.1380 -0.4588 8.7766 C 0 0 0 0 0 0 1.9264 -1.5305 7.7206 C 0 0 0 0 0 0 1.4760 -2.8023 8.1305 C 0 0 0 0 0 0 1.2765 -3.8247 7.1875 C 0 0 0 0 0 0 1.5099 -3.5753 5.8247 C 0 0 0 0 0 0 1.9385 -2.3020 5.3939 C 0 0 0 0 0 0 2.1789 -1.2771 6.3476 C 0 0 0 0 0 0 2.6963 0.0867 5.9040 C 0 0 0 0 0 0 2.1335 -2.0909 4.0304 N 0 0 0 0 0 0 1.1749 -1.7135 3.2794 C 0 0 0 0 0 0 -0.2404 -1.3835 3.5662 C 0 0 0 0 0 0 -0.9851 -1.3700 4.7646 C 0 0 0 0 0 0 -2.3454 -0.9953 4.7144 C 0 0 0 0 0 0 -2.9509 -0.6398 3.4873 C 0 0 0 0 0 0 -2.2045 -0.6501 2.2901 C 0 0 0 0 0 0 -0.8471 -1.0254 2.3634 C 0 0 0 0 0 0 0.0966 -1.1074 1.3255 N 0 0 0 0 0 0 1.3019 -1.4838 1.7908 C 0 0 0 0 0 0 2.3288 -1.5553 1.1151 O 0 0 0 0 0 0 -0.1784 -0.8101 -0.0793 C 0 0 0 0 0 0 1.3764 1.0877 -0.4584 C 0 0 0 0 0 0 -0.7080 0.8705 -1.8381 C 0 0 0 0 0 0 0.0764 0.3462 -3.0663 C 0 0 0 0 0 0 -0.7068 0.5888 -4.3671 C 0 0 0 0 0 0 -1.0680 2.0733 -4.5346 C 0 0 0 0 0 0 -1.8406 2.6030 -3.3161 C 0 0 0 0 0 0 -1.0596 2.3658 -2.0127 C 0 0 0 0 0 0 3.2024 -0.2661 8.9136 H 0 0 0 0 0 0 1.6478 0.4718 8.4904 H 0 0 0 0 0 0 1.7285 -0.7634 9.7402 H 0 0 0 0 0 0 1.2928 -3.0067 9.1760 H 0 0 0 0 0 0 0.9470 -4.8015 7.5107 H 0 0 0 0 0 0 1.3556 -4.3692 5.1085 H 0 0 0 0 0 0 1.8644 0.7768 5.7677 H 0 0 0 0 0 0 3.3808 0.5109 6.6377 H 0 0 0 0 0 0 3.2531 0.0266 4.9694 H 0 0 0 0 0 0 -0.5430 -1.6381 5.7133 H 0 0 0 0 0 0 -2.9287 -0.9852 5.6253 H 0 0 0 0 0 0 -3.9966 -0.3634 3.4730 H 0 0 0 0 0 0 -2.6890 -0.3833 1.3628 H 0 0 0 0 0 0 -1.1941 -1.1546 -0.2771 H 0 0 0 0 0 0 0.4493 -1.4486 -0.7057 H 0 0 0 0 0 0 2.0531 0.4487 -1.0286 H 0 0 0 0 0 0 1.4844 2.1058 -0.8308 H 0 0 0 0 0 0 1.7314 1.0994 0.5725 H 0 0 0 0 0 0 -1.6669 0.3482 -1.8192 H 0 0 0 0 0 0 1.0433 0.8439 -3.1534 H 0 0 0 0 0 0 0.2842 -0.7205 -2.9748 H 0 0 0 0 0 0 -1.6177 -0.0122 -4.3735 H 0 0 0 0 0 0 -0.1193 0.2550 -5.2244 H 0 0 0 0 0 0 -1.6636 2.2100 -5.4393 H 0 0 0 0 0 0 -0.1600 2.6609 -4.6818 H 0 0 0 0 0 0 -2.8162 2.1168 -3.2626 H 0 0 0 0 0 0 -2.0411 3.6684 -3.4433 H 0 0 0 0 0 0 -1.6561 2.7232 -1.1718 H 0 0 0 0 0 0 -0.1611 2.9831 -2.0392 H 0 0 0 0 0 0 -0.0303 0.6033 -0.5326 N 0 3 1 0 0 0 -0.5474 1.1514 0.1414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 57 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 57 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03971699 > 57_S_20_22_21_58 > 77.3149 > 4.84708e-05 > 1 > 57_S_20_22_21_58 > 57_S_20_22_21_58 > ZINC03971699-2979 $$$$ ZINC03971700 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.4810 10.0452 2.8888 C 0 0 0 0 0 0 0.1972 9.5078 1.4963 C 0 0 0 0 0 0 0.3632 10.3696 0.3927 C 0 0 0 0 0 0 0.1026 9.9146 -0.9108 C 0 0 0 0 0 0 -0.3104 8.5880 -1.1196 C 0 0 0 0 0 0 -0.4620 7.7055 -0.0294 C 0 0 0 0 0 0 -0.2345 8.1715 1.2932 C 0 0 0 0 0 0 -0.4489 7.2497 2.4889 C 0 0 0 0 0 0 -0.8624 6.3927 -0.2866 N 0 0 0 0 0 0 0.0055 5.4792 -0.4813 C 0 0 0 0 0 0 -0.3036 4.0793 -0.7727 C 0 0 0 0 0 0 -1.5467 3.4337 -0.8973 C 0 0 0 0 0 0 -1.5545 2.0526 -1.1932 C 0 0 0 0 0 0 -0.3399 1.3439 -1.3576 C 0 0 0 0 0 0 0.9035 2.0026 -1.2309 C 0 0 0 0 0 0 0.8874 3.3815 -0.9370 C 0 0 0 0 0 0 1.9639 4.2683 -0.7597 N 0 0 0 0 0 0 1.5309 5.5180 -0.4990 C 0 0 0 0 0 0 2.2652 6.4979 -0.3745 O 0 0 0 0 0 0 3.3747 3.8980 -0.8590 C 0 0 0 0 0 0 4.0995 5.3579 -2.7330 C 0 0 0 0 0 0 5.3029 3.2051 -2.2730 C 0 0 0 0 0 0 6.4985 3.9351 -1.6126 C 0 0 0 0 0 0 7.7680 3.0684 -1.6561 C 0 0 0 0 0 0 8.1062 2.6426 -3.0937 C 0 0 0 0 0 0 6.9216 1.9235 -3.7584 C 0 0 0 0 0 0 5.6502 2.7880 -3.7207 C 0 0 0 0 0 0 -0.4484 10.1633 3.4465 H 0 0 0 0 0 0 1.1363 9.3704 3.4396 H 0 0 0 0 0 0 0.9706 11.0186 2.8475 H 0 0 0 0 0 0 0.6805 11.3921 0.5413 H 0 0 0 0 0 0 0.2157 10.5858 -1.7494 H 0 0 0 0 0 0 -0.5148 8.2507 -2.1247 H 0 0 0 0 0 0 0.4985 6.8080 2.7960 H 0 0 0 0 0 0 -0.8681 7.7907 3.3364 H 0 0 0 0 0 0 -1.1491 6.4451 2.2670 H 0 0 0 0 0 0 -2.4697 3.9834 -0.7679 H 0 0 0 0 0 0 -2.4982 1.5329 -1.2908 H 0 0 0 0 0 0 -0.3715 0.2851 -1.5772 H 0 0 0 0 0 0 1.8173 1.4397 -1.3503 H 0 0 0 0 0 0 3.9504 4.5087 -0.1594 H 0 0 0 0 0 0 3.4586 2.8847 -0.4647 H 0 0 0 0 0 0 4.6180 6.0239 -2.0407 H 0 0 0 0 0 0 4.6138 5.4068 -3.6922 H 0 0 0 0 0 0 3.1042 5.7712 -2.8983 H 0 0 0 0 0 0 5.1550 2.2692 -1.7301 H 0 0 0 0 0 0 6.7112 4.8760 -2.1223 H 0 0 0 0 0 0 6.2807 4.1879 -0.5742 H 0 0 0 0 0 0 7.6376 2.1818 -1.0332 H 0 0 0 0 0 0 8.6092 3.6168 -1.2281 H 0 0 0 0 0 0 8.9816 1.9904 -3.0908 H 0 0 0 0 0 0 8.3862 3.5178 -3.6828 H 0 0 0 0 0 0 6.7431 0.9716 -3.2553 H 0 0 0 0 0 0 7.1749 1.6761 -4.7909 H 0 0 0 0 0 0 4.8277 2.2287 -4.1693 H 0 0 0 0 0 0 5.8143 3.6594 -4.3551 H 0 0 0 0 0 0 4.0192 3.9681 -2.2027 N 0 3 1 0 0 0 3.3922 3.4722 -2.8217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 57 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 57 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03971700 > 57_S_20_22_21_58 > 77.1236 > 4.88049e-05 > 1 > 57_S_20_22_21_58 > 57_S_20_22_21_58 > ZINC03971700-2980 $$$$ ZINC03971710 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.2977 5.4302 0.6669 C 0 0 0 0 0 0 -7.3367 4.3750 -0.2649 C 0 0 0 0 0 0 -6.1788 3.6126 -0.5154 C 0 0 0 0 0 0 -4.9748 3.9052 0.1599 C 0 0 0 0 0 0 -4.9433 4.9585 1.0992 C 0 0 0 0 0 0 -6.1011 5.7210 1.3498 C 0 0 0 0 0 0 -3.7372 3.0651 -0.1009 C 0 0 0 0 0 0 -2.5354 3.7837 0.1517 O 0 0 0 0 0 0 -1.3323 3.1418 -0.0385 C 0 0 0 0 0 0 -1.1993 1.7956 -0.4586 C 0 0 0 0 0 0 0.0776 1.2234 -0.6261 C 0 0 0 0 0 0 1.2430 1.9799 -0.3786 C 0 0 0 0 0 0 1.1094 3.3228 0.0407 C 0 0 0 0 0 0 -0.1672 3.8929 0.2076 C 0 0 0 0 0 0 2.5627 1.3543 -0.5628 C 0 0 0 0 0 0 3.6589 1.9940 -0.3527 N 0 0 0 0 0 0 4.8236 1.3347 -0.5495 N 0 0 0 0 0 0 6.0212 1.9072 -0.3599 C 0 0 0 0 0 0 6.1837 3.0730 0.0079 O 0 0 0 0 0 0 7.2730 1.0731 -0.6122 C 0 0 0 0 0 0 9.2754 2.2540 -1.5270 C 0 0 0 0 0 0 10.3646 3.2777 -1.1602 C 0 0 0 0 0 0 11.1318 2.7606 -0.0800 O 0 0 0 0 0 0 10.3671 2.5592 1.1021 C 0 0 0 0 0 0 9.2777 1.5110 0.8134 C 0 0 0 0 0 0 -8.1859 6.0150 0.8593 H 0 0 0 0 0 0 -8.2560 4.1502 -0.7865 H 0 0 0 0 0 0 -6.2185 2.8029 -1.2294 H 0 0 0 0 0 0 -4.0294 5.1852 1.6292 H 0 0 0 0 0 0 -6.0710 6.5286 2.0670 H 0 0 0 0 0 0 -3.7542 2.7304 -1.1394 H 0 0 0 0 0 0 -3.7905 2.1843 0.5407 H 0 0 0 0 0 0 -2.0628 1.1797 -0.6589 H 0 0 0 0 0 0 0.1499 0.1945 -0.9474 H 0 0 0 0 0 0 1.9822 3.9287 0.2382 H 0 0 0 0 0 0 -0.2575 4.9209 0.5281 H 0 0 0 0 0 0 2.5862 0.3131 -0.8888 H 0 0 0 0 0 0 4.7336 0.3748 -0.8515 H 0 0 0 0 0 0 7.2597 0.1967 0.0380 H 0 0 0 0 0 0 7.2691 0.7156 -1.6433 H 0 0 0 0 0 0 9.7365 1.3414 -1.9094 H 0 0 0 0 0 0 8.6483 2.6561 -2.3249 H 0 0 0 0 0 0 9.9291 4.2417 -0.8907 H 0 0 0 0 0 0 11.0222 3.4525 -2.0127 H 0 0 0 0 0 0 9.9318 3.5019 1.4391 H 0 0 0 0 0 0 11.0264 2.2105 1.8979 H 0 0 0 0 0 0 8.6523 1.3791 1.6983 H 0 0 0 0 0 0 9.7387 0.5450 0.5985 H 0 0 0 0 0 0 8.4456 1.9401 -0.3377 N 0 3 0 0 0 0 7.9667 2.8015 -0.0644 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03971710 > 36.6062 > 6.10276e-05 > 1 > ZINC03971710-2981 $$$$ ZINC03971725 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.3601 6.4128 -5.7963 C 0 0 0 0 0 0 -5.1152 5.7787 -5.1737 C 0 0 0 0 0 0 -5.4977 5.1355 -3.9664 O 0 0 0 0 0 0 -4.5324 4.4723 -3.2420 C 0 0 0 0 0 0 -4.9566 3.8118 -2.0744 C 0 0 0 0 0 0 -4.0442 3.1058 -1.2689 C 0 0 0 0 0 0 -2.6728 3.0478 -1.6156 C 0 0 0 0 0 0 -2.2455 3.7136 -2.7901 C 0 0 0 0 0 0 -3.1629 4.4164 -3.5947 C 0 0 0 0 0 0 -1.7418 2.3345 -0.7921 N 0 0 0 0 0 0 -0.7616 1.5349 -1.2470 C 0 0 0 0 0 0 -0.4887 1.2772 -2.4133 O 0 0 0 0 0 0 0.0620 0.9622 -0.0993 C 0 0 0 0 0 0 -0.6618 1.4842 1.1491 C 0 0 2 0 0 0 -1.1397 0.6609 1.6836 H 0 0 0 0 0 0 -1.7229 2.3891 0.5477 C 0 0 0 0 0 0 -2.3267 3.1710 1.2777 O 0 0 0 0 0 0 -0.2139 2.2605 3.4780 C 0 0 0 0 0 0 0.6245 3.2590 4.2429 C 0 0 0 0 0 0 1.8305 2.8605 4.8579 C 0 0 0 0 0 0 2.6209 3.8034 5.5442 C 0 0 0 0 0 0 2.2152 5.1583 5.6235 C 0 0 0 0 0 0 1.0079 5.5433 5.0092 C 0 0 0 0 0 0 0.2126 4.6054 4.3249 C 0 0 0 0 0 0 2.9248 6.1459 6.2670 O 0 0 0 0 0 0 4.1072 5.7833 6.9666 C 0 0 0 0 0 0 -7.1156 5.6575 -6.0138 H 0 0 0 0 0 0 -6.8041 7.1455 -5.1221 H 0 0 0 0 0 0 -6.1158 6.9206 -6.7294 H 0 0 0 0 0 0 -4.3711 6.5514 -4.9748 H 0 0 0 0 0 0 -4.6840 5.0578 -5.8702 H 0 0 0 0 0 0 -6.0009 3.8485 -1.7987 H 0 0 0 0 0 0 -4.4227 2.6129 -0.3852 H 0 0 0 0 0 0 -1.2102 3.6939 -3.0996 H 0 0 0 0 0 0 -2.7906 4.9043 -4.4826 H 0 0 0 0 0 0 0.0521 -0.1277 -0.1551 H 0 0 0 0 0 0 1.0939 1.3041 -0.1864 H 0 0 0 0 0 0 -1.2713 2.4977 3.6134 H 0 0 0 0 0 0 -0.0569 1.2559 3.8751 H 0 0 0 0 0 0 2.1645 1.8325 4.8255 H 0 0 0 0 0 0 3.5362 3.4661 6.0085 H 0 0 0 0 0 0 0.6900 6.5751 5.0758 H 0 0 0 0 0 0 -0.7148 4.9393 3.8785 H 0 0 0 0 0 0 3.9002 5.0524 7.7496 H 0 0 0 0 0 0 4.8650 5.3855 6.2906 H 0 0 0 0 0 0 4.5267 6.6680 7.4459 H 0 0 0 0 0 0 0.1685 2.3205 2.0527 N 0 3 0 0 0 0 0.0430 3.2884 1.7780 H 0 0 0 0 0 0 1.1468 2.0826 1.9861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 47 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03971725 > 14_R_47_16_13_15 > 16.4051 > 4.87766e-05 > 1 > 14_R_47_16_13_15 > 14_R_47_16_13_15 > ZINC03971725-2982 $$$$ ZINC03971726 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.7206 -4.4371 -7.9634 C 0 0 0 0 0 0 -5.1067 -3.7459 -6.7448 C 0 0 0 0 0 0 -3.7080 -3.9921 -6.7494 O 0 0 0 0 0 0 -2.9445 -3.4672 -5.7306 C 0 0 0 0 0 0 -1.5656 -3.7453 -5.7626 C 0 0 0 0 0 0 -0.7036 -3.2513 -4.7664 C 0 0 0 0 0 0 -1.2079 -2.4608 -3.7067 C 0 0 0 0 0 0 -2.5959 -2.1826 -3.6715 C 0 0 0 0 0 0 -3.4545 -2.6785 -4.6716 C 0 0 0 0 0 0 -0.3273 -1.9555 -2.6973 N 0 0 0 0 0 0 0.6041 -2.6865 -2.0618 C 0 0 0 0 0 0 0.8289 -3.8835 -2.1938 O 0 0 0 0 0 0 1.3726 -1.8448 -1.0502 C 0 0 0 0 0 0 0.7998 -0.4363 -1.2577 C 0 0 1 0 0 0 1.5544 0.2177 -1.6990 H 0 0 0 0 0 0 -0.3110 -0.6863 -2.2641 C 0 0 0 0 0 0 -1.1438 0.1936 -2.4681 O 0 0 0 0 0 0 0.2463 1.6477 -0.0032 C 0 0 0 0 0 0 -0.5477 2.1234 1.1918 C 0 0 0 0 0 0 -1.9243 2.4041 1.0604 C 0 0 0 0 0 0 -2.6731 2.8191 2.1791 C 0 0 0 0 0 0 -2.0537 2.9582 3.4453 C 0 0 0 0 0 0 -0.6785 2.6790 3.5636 C 0 0 0 0 0 0 0.0755 2.2666 2.4490 C 0 0 0 0 0 0 -2.7060 3.3525 4.5907 O 0 0 0 0 0 0 -4.0762 3.7172 4.4972 C 0 0 0 0 0 0 -6.7980 -4.2763 -8.0037 H 0 0 0 0 0 0 -5.2894 -4.0534 -8.8883 H 0 0 0 0 0 0 -5.5430 -5.5123 -7.9327 H 0 0 0 0 0 0 -5.5602 -4.1390 -5.8335 H 0 0 0 0 0 0 -5.3053 -2.6741 -6.7928 H 0 0 0 0 0 0 -1.1674 -4.3501 -6.5648 H 0 0 0 0 0 0 0.3472 -3.4959 -4.8319 H 0 0 0 0 0 0 -3.0278 -1.5866 -2.8814 H 0 0 0 0 0 0 -4.5051 -2.4403 -4.6057 H 0 0 0 0 0 0 2.4395 -1.8929 -1.2743 H 0 0 0 0 0 0 1.2106 -2.2439 -0.0482 H 0 0 0 0 0 0 1.2820 1.9832 0.0785 H 0 0 0 0 0 0 -0.1640 2.0928 -0.9120 H 0 0 0 0 0 0 -2.4247 2.3170 0.1049 H 0 0 0 0 0 0 -3.7240 3.0305 2.0436 H 0 0 0 0 0 0 -0.2012 2.7938 4.5275 H 0 0 0 0 0 0 1.1315 2.0761 2.5815 H 0 0 0 0 0 0 -4.2219 4.5512 3.8092 H 0 0 0 0 0 0 -4.6929 2.8749 4.1811 H 0 0 0 0 0 0 -4.4316 4.0345 5.4777 H 0 0 0 0 0 0 0.1814 0.1731 -0.0532 N 0 3 0 0 0 0 0.5967 -0.1807 0.7959 H 0 0 0 0 0 0 -0.8053 -0.0581 -0.0602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 47 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03971726 > 14_S_47_16_13_15 > 16.9203 > 7.53559e-05 > 1 > 14_S_47_16_13_15 > 14_S_47_16_13_15 > ZINC03971726-2983 $$$$ ZINC03971727 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.6224 -5.3358 -7.6070 C 0 0 0 0 0 0 -5.1186 -4.4650 -6.4548 C 0 0 0 0 0 0 -3.9012 -3.8532 -6.8564 O 0 0 0 0 0 0 -3.2754 -2.9979 -5.9770 C 0 0 0 0 0 0 -2.0971 -2.3748 -6.4273 C 0 0 0 0 0 0 -1.3875 -1.4834 -5.6016 C 0 0 0 0 0 0 -1.8440 -1.1958 -4.2925 C 0 0 0 0 0 0 -3.0292 -1.8243 -3.8388 C 0 0 0 0 0 0 -3.7376 -2.7133 -4.6700 C 0 0 0 0 0 0 -1.1178 -0.2931 -3.4488 N 0 0 0 0 0 0 -1.6711 0.6450 -2.6590 C 0 0 0 0 0 0 -2.8630 0.8877 -2.5112 O 0 0 0 0 0 0 -0.6083 1.4083 -1.8755 C 0 0 0 0 0 0 0.7033 0.8170 -2.4076 C 0 0 2 0 0 0 1.2621 1.5445 -2.9995 H 0 0 0 0 0 0 0.2179 -0.2799 -3.3304 C 0 0 0 0 0 0 1.0263 -1.1155 -3.7284 O 0 0 0 0 0 0 2.3905 1.0747 -0.5853 C 0 0 0 0 0 0 3.3057 0.3131 0.3866 C 0 0 0 0 0 0 4.1301 1.2688 1.2223 C 0 0 0 0 0 0 5.4230 1.6481 0.8046 C 0 0 0 0 0 0 6.1824 2.5494 1.5761 C 0 0 0 0 0 0 5.6576 3.0844 2.7782 C 0 0 0 0 0 0 4.3670 2.6970 3.1870 C 0 0 0 0 0 0 3.6053 1.7952 2.4205 C 0 0 0 0 0 0 6.3258 3.9712 3.5917 O 0 0 0 0 0 0 7.6527 4.3390 3.2421 C 0 0 0 0 0 0 -6.5589 -5.8283 -7.3450 H 0 0 0 0 0 0 -5.7975 -4.7369 -8.5010 H 0 0 0 0 0 0 -4.8961 -6.1087 -7.8592 H 0 0 0 0 0 0 -4.9606 -5.0837 -5.5701 H 0 0 0 0 0 0 -5.8658 -3.7069 -6.2147 H 0 0 0 0 0 0 -1.7380 -2.5856 -7.4245 H 0 0 0 0 0 0 -0.4912 -1.0288 -5.9980 H 0 0 0 0 0 0 -3.4211 -1.6334 -2.8499 H 0 0 0 0 0 0 -4.6381 -3.1641 -4.2815 H 0 0 0 0 0 0 -0.7594 1.2548 -0.8065 H 0 0 0 0 0 0 -0.6946 2.4749 -2.0891 H 0 0 0 0 0 0 2.9972 1.7045 -1.2391 H 0 0 0 0 0 0 1.7342 1.7432 -0.0245 H 0 0 0 0 0 0 2.7227 -0.3191 1.0590 H 0 0 0 0 0 0 3.9818 -0.3522 -0.1541 H 0 0 0 0 0 0 5.8527 1.2527 -0.1047 H 0 0 0 0 0 0 7.1692 2.8157 1.2277 H 0 0 0 0 0 0 3.9641 3.0976 4.1067 H 0 0 0 0 0 0 2.6226 1.5158 2.7721 H 0 0 0 0 0 0 8.0471 5.0211 3.9954 H 0 0 0 0 0 0 8.3119 3.4706 3.2074 H 0 0 0 0 0 0 7.6835 4.8560 2.2821 H 0 0 0 0 0 0 1.5728 0.1558 -1.4051 N 0 3 0 0 0 0 2.1856 -0.4427 -1.9530 H 0 0 0 0 0 0 1.0230 -0.4560 -0.8180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03971727 > 14_R_50_16_13_15 > 23.97 > 0.000100133 > 1 > 14_R_50_16_13_15 > 14_R_50_16_13_15 > ZINC03971727-2984 $$$$ ZINC03971728 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 8.3448 -11.3882 -6.6320 C 0 0 0 0 0 0 8.0845 -9.8834 -6.5455 C 0 0 0 0 0 0 7.1936 -9.6453 -5.4649 O 0 0 0 0 0 0 6.8237 -8.3469 -5.1938 C 0 0 0 0 0 0 5.9544 -8.1487 -4.1054 C 0 0 0 0 0 0 5.5213 -6.8581 -3.7490 C 0 0 0 0 0 0 5.9512 -5.7272 -4.4839 C 0 0 0 0 0 0 6.8257 -5.9261 -5.5793 C 0 0 0 0 0 0 7.2581 -7.2192 -5.9307 C 0 0 0 0 0 0 5.5151 -4.4096 -4.1310 N 0 0 0 0 0 0 6.3214 -3.3378 -4.0331 C 0 0 0 0 0 0 7.5367 -3.3046 -4.1858 O 0 0 0 0 0 0 5.5420 -2.0912 -3.6290 C 0 0 0 0 0 0 4.0926 -2.5916 -3.5837 C 0 0 1 0 0 0 3.4925 -2.1569 -4.3854 H 0 0 0 0 0 0 4.2467 -4.0737 -3.8519 C 0 0 0 0 0 0 3.2860 -4.8115 -3.6455 O 0 0 0 0 0 0 2.8991 -1.1250 -1.9537 C 0 0 0 0 0 0 2.1462 -1.1001 -0.6140 C 0 0 0 0 0 0 1.6329 0.2895 -0.3024 C 0 0 0 0 0 0 0.3856 0.7125 -0.8060 C 0 0 0 0 0 0 -0.0822 2.0108 -0.5296 C 0 0 0 0 0 0 0.6772 2.9031 0.2514 C 0 0 0 0 0 0 1.9275 2.4721 0.7591 C 0 0 0 0 0 0 2.4008 1.1743 0.4834 C 0 0 0 0 0 0 0.1387 4.1514 0.4672 O 0 0 0 0 0 0 0.8485 5.0574 1.2998 C 0 0 0 0 0 0 8.7897 -11.7611 -5.7092 H 0 0 0 0 0 0 7.4175 -11.9358 -6.8018 H 0 0 0 0 0 0 9.0262 -11.6209 -7.4504 H 0 0 0 0 0 0 7.6496 -9.5324 -7.4826 H 0 0 0 0 0 0 9.0270 -9.3571 -6.3860 H 0 0 0 0 0 0 5.6187 -9.0049 -3.5381 H 0 0 0 0 0 0 4.8567 -6.7623 -2.9035 H 0 0 0 0 0 0 7.1840 -5.0914 -6.1652 H 0 0 0 0 0 0 7.9274 -7.3201 -6.7716 H 0 0 0 0 0 0 5.6849 -1.3126 -4.3802 H 0 0 0 0 0 0 5.9113 -1.7223 -2.6715 H 0 0 0 0 0 0 2.2350 -0.7867 -2.7518 H 0 0 0 0 0 0 3.7332 -0.4215 -1.9186 H 0 0 0 0 0 0 2.7914 -1.4265 0.2037 H 0 0 0 0 0 0 1.2973 -1.7865 -0.6304 H 0 0 0 0 0 0 -0.2300 0.0542 -1.4020 H 0 0 0 0 0 0 -1.0399 2.3323 -0.9145 H 0 0 0 0 0 0 2.5400 3.1220 1.3660 H 0 0 0 0 0 0 3.3556 0.8729 0.8896 H 0 0 0 0 0 0 0.9830 4.6548 2.3047 H 0 0 0 0 0 0 1.8219 5.3091 0.8769 H 0 0 0 0 0 0 0.2802 5.9832 1.3902 H 0 0 0 0 0 0 3.4055 -2.4762 -2.2752 N 0 3 0 0 0 0 4.0042 -2.8195 -1.5370 H 0 0 0 0 0 0 2.6227 -3.1219 -2.3391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03971728 > 14_S_50_16_13_15 > 24.2823 > 9.75863e-05 > 1 > 14_S_50_16_13_15 > 14_S_50_16_13_15 > ZINC03971728-2985 $$$$ ZINC03971730 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.7999 5.0018 -3.8149 C 0 0 0 0 0 0 7.2118 5.8380 -1.9926 C 0 0 0 0 0 0 7.0593 3.4081 -2.4391 C 0 0 0 0 0 0 8.4678 2.9494 -1.9836 C 0 0 0 0 0 0 8.4110 1.6200 -1.3891 N 0 0 0 0 0 0 7.7946 1.3630 -0.2290 C 0 0 0 0 0 0 7.3455 2.2610 0.4824 O 0 0 0 0 0 0 7.5859 -0.0874 0.0446 C 0 0 0 0 0 0 8.6636 -1.0293 0.1757 C 0 0 0 0 0 0 8.2190 -2.2936 0.4619 C 0 0 0 0 0 0 6.4899 -2.3613 0.5888 S 0 0 0 0 0 0 6.3359 -0.6644 0.2162 C 0 0 0 0 0 0 5.0862 -0.1328 0.1625 N 0 0 0 0 0 0 4.5719 0.6533 -0.7965 C 0 0 0 0 0 0 5.1789 1.0075 -1.8116 O 0 0 0 0 0 0 3.1410 1.0512 -0.5909 C 0 0 0 0 0 0 2.2707 1.1398 -1.6998 C 0 0 0 0 0 0 0.9281 1.5285 -1.5234 C 0 0 0 0 0 0 0.4498 1.8431 -0.2373 C 0 0 0 0 0 0 1.3146 1.7737 0.8715 C 0 0 0 0 0 0 2.6568 1.3831 0.6964 C 0 0 0 0 0 0 9.0771 -3.4975 0.6772 C 0 0 0 0 0 0 10.5214 -3.2619 0.2031 C 0 0 0 0 0 0 11.0263 -1.8640 0.6083 C 0 0 0 0 0 0 10.1391 -0.7348 0.0437 C 0 0 0 0 0 0 4.9048 4.9216 -3.1945 H 0 0 0 0 0 0 5.8045 5.9917 -4.2740 H 0 0 0 0 0 0 5.7143 4.2709 -4.6209 H 0 0 0 0 0 0 8.1705 5.7498 -1.4811 H 0 0 0 0 0 0 7.1858 6.8286 -2.4497 H 0 0 0 0 0 0 6.4249 5.7988 -1.2365 H 0 0 0 0 0 0 6.7015 2.6961 -3.1856 H 0 0 0 0 0 0 6.3408 3.3685 -1.6182 H 0 0 0 0 0 0 8.8980 3.6314 -1.2484 H 0 0 0 0 0 0 9.1562 2.9193 -2.8289 H 0 0 0 0 0 0 8.7028 0.8171 -1.9288 H 0 0 0 0 0 0 4.4206 -0.4805 0.8364 H 0 0 0 0 0 0 2.6305 0.8963 -2.6898 H 0 0 0 0 0 0 0.2625 1.5816 -2.3734 H 0 0 0 0 0 0 -0.5811 2.1386 -0.1009 H 0 0 0 0 0 0 0.9462 2.0220 1.8572 H 0 0 0 0 0 0 3.3095 1.3514 1.5577 H 0 0 0 0 0 0 9.0810 -3.7387 1.7410 H 0 0 0 0 0 0 8.6518 -4.3636 0.1684 H 0 0 0 0 0 0 11.1771 -4.0421 0.5917 H 0 0 0 0 0 0 10.5582 -3.3438 -0.8840 H 0 0 0 0 0 0 11.0258 -1.8034 1.6977 H 0 0 0 0 0 0 12.0617 -1.7224 0.2965 H 0 0 0 0 0 0 10.3952 0.2003 0.5434 H 0 0 0 0 0 0 10.3856 -0.5963 -1.0091 H 0 0 0 0 0 0 7.0289 4.7763 -3.0149 N 0 3 0 0 0 0 7.8034 4.8416 -3.6613 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 51 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03971730 > 32.9285 > 9.46008e-05 > 1 > ZINC03971730-2986 $$$$ ZINC03971886 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.6033 -5.5449 -2.3408 C 0 0 0 0 0 0 -4.3230 -4.3369 -3.0355 O 0 0 0 0 0 0 -3.0427 -4.1327 -3.4940 C 0 0 0 0 0 0 -2.8548 -3.0640 -4.3949 C 0 0 0 0 0 0 -1.5767 -2.7720 -4.9095 C 0 0 0 0 0 0 -0.4733 -3.5453 -4.5045 C 0 0 0 0 0 0 -0.6437 -4.6249 -3.6172 C 0 0 0 0 0 0 -1.9260 -4.9188 -3.1112 C 0 0 0 0 0 0 1.1653 -3.1297 -5.0969 S 0 0 0 0 0 0 1.0367 -2.4406 -6.3864 O 0 0 0 0 0 0 2.0341 -4.3012 -4.9311 O 0 0 0 0 0 0 1.7117 -1.9439 -3.9535 N 0 0 0 0 0 0 2.1716 -2.3647 -2.6205 C 0 0 0 0 0 0 1.1057 -2.0442 -1.5570 C 0 0 0 0 0 0 0.1947 -0.2576 -2.9524 C 0 0 0 0 0 0 1.2378 -0.5528 -4.0465 C 0 0 0 0 0 0 -0.1960 -0.2331 -0.4929 C 0 0 0 0 0 0 -0.2295 1.2839 -0.2337 C 0 0 0 0 0 0 -1.0939 1.6607 0.9791 C 0 0 0 0 0 0 -1.1041 3.1588 1.1997 C 0 0 0 0 0 0 -0.1262 3.7612 2.0196 C 0 0 0 0 0 0 -0.1295 5.1559 2.2146 C 0 0 0 0 0 0 -1.1088 5.9527 1.5913 C 0 0 0 0 0 0 -2.0866 5.3546 0.7737 C 0 0 0 0 0 0 -2.0850 3.9600 0.5774 C 0 0 0 0 0 0 -4.3232 -6.4201 -2.9291 H 0 0 0 0 0 0 -4.0933 -5.5787 -1.3774 H 0 0 0 0 0 0 -5.6743 -5.6085 -2.1475 H 0 0 0 0 0 0 -3.7081 -2.4768 -4.7056 H 0 0 0 0 0 0 -1.4400 -1.9657 -5.6162 H 0 0 0 0 0 0 0.2076 -5.2289 -3.3360 H 0 0 0 0 0 0 -2.0311 -5.7550 -2.4356 H 0 0 0 0 0 0 3.1112 -1.8566 -2.3966 H 0 0 0 0 0 0 2.4043 -3.4316 -2.6197 H 0 0 0 0 0 0 1.5078 -2.2933 -0.5731 H 0 0 0 0 0 0 0.2236 -2.6712 -1.6980 H 0 0 0 0 0 0 -0.7279 -0.8066 -3.1447 H 0 0 0 0 0 0 -0.0635 0.8003 -3.0038 H 0 0 0 0 0 0 2.0954 0.1160 -3.9549 H 0 0 0 0 0 0 0.8183 -0.3602 -5.0360 H 0 0 0 0 0 0 0.1363 -0.7206 0.4259 H 0 0 0 0 0 0 -1.2013 -0.6111 -0.6911 H 0 0 0 0 0 0 0.7828 1.6571 -0.0693 H 0 0 0 0 0 0 -0.6180 1.8173 -1.1016 H 0 0 0 0 0 0 -2.1207 1.3166 0.8427 H 0 0 0 0 0 0 -0.7258 1.1735 1.8837 H 0 0 0 0 0 0 0.6287 3.1628 2.5089 H 0 0 0 0 0 0 0.6159 5.6176 2.8467 H 0 0 0 0 0 0 -1.1134 7.0228 1.7451 H 0 0 0 0 0 0 -2.8408 5.9684 0.3016 H 0 0 0 0 0 0 -2.8450 3.5153 -0.0486 H 0 0 0 0 0 0 0.7203 -0.6080 -1.6039 N 0 3 0 0 0 0 1.5759 -0.0845 -1.4770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 52 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03971886 > 19.3211 > 6.24169e-05 > 1 > ZINC03971886-2987 $$$$ ZINC03971887 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -9.4724 0.8855 -5.6170 C 0 0 0 0 0 0 -8.1461 0.1444 -5.4181 C 0 0 0 0 0 0 -7.1645 0.9507 -4.5884 C 0 0 0 0 0 0 -7.1518 0.8216 -3.1853 C 0 0 0 0 0 0 -6.2503 1.5779 -2.4130 C 0 0 0 0 0 0 -5.3517 2.4668 -3.0422 C 0 0 0 0 0 0 -5.3734 2.6046 -4.4471 C 0 0 0 0 0 0 -6.2766 1.8470 -5.2164 C 0 0 0 0 0 0 -4.3610 3.2636 -2.2174 C 0 0 0 0 0 0 -1.9487 3.5982 -1.8109 C 0 0 0 0 0 0 -0.5452 3.0204 -2.0668 C 0 0 0 0 0 0 -0.4334 1.6689 -1.4955 N 0 0 0 0 0 0 -1.4945 0.7276 -1.8921 C 0 0 0 0 0 0 -2.8859 1.3412 -1.6505 C 0 0 0 0 0 0 0.4470 1.4193 -0.0208 S 0 0 0 0 0 0 0.6081 -0.0316 0.1313 O 0 0 0 0 0 0 1.6024 2.3237 -0.0657 O 0 0 0 0 0 0 -0.6868 2.0034 1.2369 C 0 0 0 0 0 0 -0.6223 3.3412 1.6706 C 0 0 0 0 0 0 -1.5493 3.8138 2.6214 C 0 0 0 0 0 0 -2.5434 2.9468 3.1423 C 0 0 0 0 0 0 -2.5833 1.6059 2.7068 C 0 0 0 0 0 0 -1.6536 1.1273 1.7633 C 0 0 0 0 0 0 -3.4971 3.3282 4.0568 O 0 0 0 0 0 0 -3.3373 4.5794 4.7121 C 0 0 0 0 0 0 -9.9550 1.0952 -4.6620 H 0 0 0 0 0 0 -9.3215 1.8351 -6.1311 H 0 0 0 0 0 0 -10.1645 0.2914 -6.2146 H 0 0 0 0 0 0 -7.7007 -0.0843 -6.3875 H 0 0 0 0 0 0 -8.3279 -0.8162 -4.9339 H 0 0 0 0 0 0 -7.8438 0.1466 -2.6996 H 0 0 0 0 0 0 -6.2668 1.4671 -1.3375 H 0 0 0 0 0 0 -4.7135 3.2945 -4.9541 H 0 0 0 0 0 0 -6.2976 1.9604 -6.2920 H 0 0 0 0 0 0 -4.6888 3.3236 -1.1774 H 0 0 0 0 0 0 -4.3562 4.2863 -2.5995 H 0 0 0 0 0 0 -2.0942 3.7927 -0.7470 H 0 0 0 0 0 0 -2.0308 4.5625 -2.3159 H 0 0 0 0 0 0 0.2211 3.6744 -1.6456 H 0 0 0 0 0 0 -0.3343 2.9677 -3.1364 H 0 0 0 0 0 0 -1.3619 0.4735 -2.9452 H 0 0 0 0 0 0 -1.3916 -0.2128 -1.3468 H 0 0 0 0 0 0 -3.0872 1.4335 -0.5828 H 0 0 0 0 0 0 -3.6344 0.6526 -2.0453 H 0 0 0 0 0 0 0.1434 3.9966 1.2797 H 0 0 0 0 0 0 -1.4759 4.8429 2.9413 H 0 0 0 0 0 0 -3.3261 0.9368 3.1189 H 0 0 0 0 0 0 -1.6738 0.0938 1.4474 H 0 0 0 0 0 0 -4.1022 4.6825 5.4820 H 0 0 0 0 0 0 -2.3655 4.6541 5.2026 H 0 0 0 0 0 0 -3.4564 5.4117 4.0175 H 0 0 0 0 0 0 -3.0021 2.6735 -2.3045 N 0 3 0 0 0 0 -2.8270 2.5223 -3.2880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03971887 > 5.08914 > 5.86561e-05 > 1 > ZINC03971887-2988 $$$$ ZINC03971919 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.0164 2.4261 0.5509 C 0 0 0 0 0 0 -6.6784 3.6624 0.7024 C 0 0 0 0 0 0 -6.0295 4.8616 0.3450 C 0 0 0 0 0 0 -4.7165 4.8033 -0.1634 C 0 0 0 0 0 0 -4.0335 3.5658 -0.3193 C 0 0 0 0 0 0 -4.7010 2.3786 0.0429 C 0 0 0 0 0 0 -2.7718 3.7654 -0.8348 N 0 0 0 0 0 0 -2.6961 5.0858 -0.9931 C 0 0 0 0 0 0 -3.8109 5.7662 -0.6050 N 0 0 0 0 0 0 -4.0408 7.2031 -0.6237 C 0 0 0 0 0 0 -4.4701 7.6772 -2.0249 C 0 0 0 0 0 0 -5.7309 9.7326 -1.4127 C 0 0 0 0 0 0 -5.7126 11.2710 -1.4544 C 0 0 0 0 0 0 -5.6462 11.7866 -2.8980 C 0 0 0 0 0 0 -4.4531 11.1575 -3.6293 C 0 0 0 0 0 0 -4.4977 9.6216 -3.5448 C 0 0 0 0 0 0 -1.6800 5.8682 -1.4472 N 0 0 0 0 0 0 -0.6355 5.4319 -2.0440 C 0 0 0 0 0 0 -0.3153 4.0962 -2.6072 C 0 0 0 0 0 0 -1.2248 3.3925 -3.4285 C 0 0 0 0 0 0 -0.8783 2.1403 -3.9700 C 0 0 0 0 0 0 0.3879 1.5852 -3.7051 C 0 0 0 0 0 0 1.3205 2.2777 -2.8995 C 0 0 0 0 0 0 0.9571 3.5355 -2.3631 C 0 0 0 0 0 0 2.6526 1.7016 -2.6241 N 0 3 0 0 0 0 2.9163 0.6008 -3.0954 O 0 0 0 0 0 0 3.4331 2.3586 -1.9426 O 0 5 0 0 0 0 -6.5173 1.5082 0.8309 H 0 0 0 0 0 0 -7.6851 3.6820 1.1013 H 0 0 0 0 0 0 -6.5409 5.8009 0.4758 H 0 0 0 0 0 0 -4.1907 1.4334 -0.0689 H 0 0 0 0 0 0 -4.7966 7.4327 0.1270 H 0 0 0 0 0 0 -3.1288 7.7054 -0.2967 H 0 0 0 0 0 0 -3.7338 7.3154 -2.7450 H 0 0 0 0 0 0 -5.4201 7.2204 -2.3096 H 0 0 0 0 0 0 -6.6554 9.3605 -1.8592 H 0 0 0 0 0 0 -5.7398 9.4145 -0.3700 H 0 0 0 0 0 0 -4.8624 11.6529 -0.8863 H 0 0 0 0 0 0 -6.6036 11.6672 -0.9633 H 0 0 0 0 0 0 -5.5637 12.8752 -2.9070 H 0 0 0 0 0 0 -6.5734 11.5475 -3.4225 H 0 0 0 0 0 0 -3.5199 11.5314 -3.2039 H 0 0 0 0 0 0 -4.4543 11.4731 -4.6745 H 0 0 0 0 0 0 -3.6119 9.2150 -4.0366 H 0 0 0 0 0 0 -5.3619 9.2428 -4.0947 H 0 0 0 0 0 0 0.1748 6.1513 -2.1880 H 0 0 0 0 0 0 -2.2027 3.8032 -3.6334 H 0 0 0 0 0 0 -1.5848 1.6008 -4.5850 H 0 0 0 0 0 0 0.6444 0.6213 -4.1226 H 0 0 0 0 0 0 1.6658 4.0689 -1.7450 H 0 0 0 0 0 0 -4.5580 9.1575 -2.1308 N 0 3 0 0 0 0 -3.7288 9.5240 -1.6834 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 51 52 1 0 0 0 M CHG 3 25 1 27 -1 51 1 M END > ZINC03971919 > 58.0009 > 6.1042e-05 > 1 > ZINC03971919-2989 $$$$ ZINC03971919 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.5088 2.2882 0.6506 C 0 0 0 0 0 0 -5.4948 3.5781 1.2207 C 0 0 0 0 0 0 -4.9902 4.6938 0.5163 C 0 0 0 0 0 0 -4.4981 4.4622 -0.7689 C 0 0 0 0 0 0 -4.5083 3.1607 -1.3369 C 0 0 0 0 0 0 -5.0133 2.0571 -0.6512 C 0 0 0 0 0 0 -3.5724 4.5572 -2.8208 C 0 0 0 0 0 0 -3.9297 5.3053 -1.7414 N 0 0 0 0 0 0 -3.7527 6.7499 -1.4934 C 0 0 0 0 0 0 -4.7974 7.6052 -2.2495 C 0 0 0 0 0 0 -4.6816 9.6951 -0.8906 C 0 0 0 0 0 0 -4.2412 11.1698 -0.9010 C 0 0 0 0 0 0 -4.9832 11.9630 -1.9843 C 0 0 0 0 0 0 -4.8142 11.2811 -3.3480 C 0 0 0 0 0 0 -5.2438 9.8047 -3.2871 C 0 0 0 0 0 0 -2.9570 5.0671 -3.9614 N 0 0 0 0 0 0 -1.7694 4.7231 -4.2931 C 0 0 0 0 0 0 -0.7848 3.9031 -3.5367 C 0 0 0 0 0 0 0.0781 3.0327 -4.2370 C 0 0 0 0 0 0 1.0148 2.2413 -3.5431 C 0 0 0 0 0 0 1.0984 2.3095 -2.1388 C 0 0 0 0 0 0 0.2552 3.1827 -1.4170 C 0 0 0 0 0 0 -0.6628 3.9859 -2.1302 C 0 0 0 0 0 0 0.3070 3.2521 0.0569 N 0 3 0 0 0 0 1.2061 2.6590 0.6371 O 0 0 0 0 0 0 -0.5831 3.8839 0.6229 O 0 5 0 0 0 0 -5.9042 1.4593 1.2305 H 0 0 0 0 0 0 -5.8768 3.7093 2.2275 H 0 0 0 0 0 0 -4.9836 5.6635 0.9911 H 0 0 0 0 0 0 -5.0283 1.0582 -1.0695 H 0 0 0 0 0 0 -3.7671 6.9360 -0.4202 H 0 0 0 0 0 0 -2.7456 7.0022 -1.8310 H 0 0 0 0 0 0 -4.8172 7.2729 -3.2893 H 0 0 0 0 0 0 -5.7995 7.4247 -1.8556 H 0 0 0 0 0 0 -5.7290 9.6247 -0.5894 H 0 0 0 0 0 0 -4.1022 9.1679 -0.1325 H 0 0 0 0 0 0 -3.1643 11.2422 -1.0637 H 0 0 0 0 0 0 -4.4271 11.6220 0.0755 H 0 0 0 0 0 0 -4.6085 12.9879 -2.0257 H 0 0 0 0 0 0 -6.0430 12.0382 -1.7331 H 0 0 0 0 0 0 -3.7757 11.3604 -3.6747 H 0 0 0 0 0 0 -5.4050 11.8106 -4.0984 H 0 0 0 0 0 0 -5.0690 9.3476 -4.2629 H 0 0 0 0 0 0 -6.3176 9.7381 -3.0992 H 0 0 0 0 0 0 -1.4027 5.0654 -5.2651 H 0 0 0 0 0 0 0.0318 2.9597 -5.3160 H 0 0 0 0 0 0 1.6725 1.5765 -4.0879 H 0 0 0 0 0 0 1.8158 1.6909 -1.6152 H 0 0 0 0 0 0 -1.2715 4.6803 -1.5727 H 0 0 0 0 0 0 -4.4977 9.0650 -2.2294 N 0 3 0 0 0 0 -3.5208 9.1701 -2.4682 H 0 0 0 0 0 0 -3.9427 3.2674 -2.6112 N 0 3 0 0 0 0 -3.8164 2.5245 -3.2879 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 52 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 52 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 4 24 1 26 -1 50 1 52 1 M END > ZINC03971919 > 137.15 > 0.000115776 > 1 > ZINC03971919-2990 $$$$ ZINC03972053 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 3.2521 3.3656 3.9533 C 0 0 0 0 0 0 2.4305 3.1219 2.6826 C 0 0 0 0 0 0 2.5988 4.2024 1.7268 N 0 0 0 0 0 0 3.5719 4.2719 0.7250 C 0 0 0 0 0 0 4.5993 3.3639 0.3929 C 0 0 0 0 0 0 5.4720 3.6428 -0.6747 C 0 0 0 0 0 0 5.3204 4.8304 -1.4130 C 0 0 0 0 0 0 4.2977 5.7398 -1.0817 C 0 0 0 0 0 0 3.4099 5.4805 -0.0118 C 0 0 0 0 0 0 2.3002 6.1763 0.5758 C 0 0 0 0 0 0 1.8261 5.3650 1.6445 C 0 0 0 0 0 0 0.7309 5.7844 2.4248 C 0 0 0 0 0 0 0.0959 7.0095 2.1535 C 0 0 0 0 0 0 0.5528 7.8355 1.1058 C 0 0 0 0 0 0 1.6470 7.4027 0.3179 C 0 0 0 0 0 0 -0.1529 9.0518 0.8850 N 0 0 0 0 0 0 0.2540 10.1589 0.2334 C 0 0 0 0 0 0 1.3359 10.2674 -0.3317 O 0 0 0 0 0 0 -0.7355 11.3427 0.1862 C 0 0 2 0 0 0 -1.2990 11.2823 1.1190 H 0 0 0 0 0 0 -1.7376 11.0747 -0.9686 C 0 0 0 0 0 0 -0.1070 12.7268 0.1683 N 0 3 0 0 0 0 0.4874 13.1105 -1.1549 C 0 0 0 0 0 0 1.2026 14.4849 -1.0574 C 0 0 0 0 0 0 0.8762 15.1399 0.2150 N 0 0 0 0 0 0 1.4412 14.3554 1.3156 C 0 0 0 0 0 0 0.9588 12.8848 1.2179 C 0 0 0 0 0 0 -0.5778 15.1955 0.3743 C 0 0 0 0 0 0 -1.1514 13.7583 0.4832 C 0 0 0 0 0 0 3.1225 2.5495 4.6642 H 0 0 0 0 0 0 4.3154 3.4415 3.7232 H 0 0 0 0 0 0 2.9506 4.2903 4.4458 H 0 0 0 0 0 0 1.3721 3.0230 2.9241 H 0 0 0 0 0 0 2.7253 2.1837 2.2119 H 0 0 0 0 0 0 4.7237 2.4506 0.9553 H 0 0 0 0 0 0 6.2577 2.9452 -0.9272 H 0 0 0 0 0 0 5.9902 5.0448 -2.2332 H 0 0 0 0 0 0 4.1899 6.6504 -1.6515 H 0 0 0 0 0 0 0.3754 5.1649 3.2347 H 0 0 0 0 0 0 -0.7422 7.3021 2.7687 H 0 0 0 0 0 0 2.0167 7.9853 -0.5110 H 0 0 0 0 0 0 -1.0635 9.0786 1.3170 H 0 0 0 0 0 0 -2.5706 11.7750 -0.9926 H 0 0 0 0 0 0 -1.2530 11.0914 -1.9460 H 0 0 0 0 0 0 -2.1865 10.0843 -0.8725 H 0 0 0 0 0 0 1.2005 12.3746 -1.5233 H 0 0 0 0 0 0 -0.2921 13.1772 -1.9147 H 0 0 0 0 0 0 0.9101 15.1253 -1.8921 H 0 0 0 0 0 0 2.2852 14.3627 -1.1358 H 0 0 0 0 0 0 1.1506 14.7989 2.2704 H 0 0 0 0 0 0 2.5319 14.4006 1.2806 H 0 0 0 0 0 0 0.5956 12.5541 2.1923 H 0 0 0 0 0 0 1.8337 12.2736 0.9960 H 0 0 0 0 0 0 -0.8343 15.7790 1.2611 H 0 0 0 0 0 0 -1.0148 15.7258 -0.4747 H 0 0 0 0 0 0 -2.0062 13.6921 -0.1880 H 0 0 0 0 0 0 -1.5448 13.5993 1.4889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 29 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M CHG 1 22 1 M END > ZINC03972053 > 19_S_22_17_21_20 > 59.8541 > 6.63549e-05 > 1 > 19_S_22_17_21_20 > 19_S_22_17_21_20 > ZINC03972053-2991 $$$$ ZINC03972053 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 3.1787 3.2479 3.8978 C 0 0 0 0 0 0 2.3978 3.0467 2.5944 C 0 0 0 0 0 0 2.5854 4.1642 1.6850 N 0 0 0 0 0 0 3.5881 4.2779 0.7171 C 0 0 0 0 0 0 4.6334 3.3906 0.3855 C 0 0 0 0 0 0 5.5349 3.7132 -0.6450 C 0 0 0 0 0 0 5.3942 4.9239 -1.3469 C 0 0 0 0 0 0 4.3539 5.8131 -1.0157 C 0 0 0 0 0 0 3.4370 5.5102 0.0180 C 0 0 0 0 0 0 2.3038 6.1755 0.5962 C 0 0 0 0 0 0 1.8048 5.3226 1.6203 C 0 0 0 0 0 0 0.6818 5.7039 2.3802 C 0 0 0 0 0 0 0.0437 6.9325 2.1339 C 0 0 0 0 0 0 0.5262 7.8000 1.1322 C 0 0 0 0 0 0 1.6469 7.4044 0.3622 C 0 0 0 0 0 0 -0.1808 9.0190 0.9317 N 0 0 0 0 0 0 0.2597 10.1579 0.3634 C 0 0 0 0 0 0 1.3833 10.3063 -0.1023 O 0 0 0 0 0 0 -0.7207 11.3516 0.3076 C 0 0 2 0 0 0 -1.2389 11.3318 1.2685 H 0 0 0 0 0 0 -1.7858 11.0491 -0.7811 C 0 0 0 0 0 0 -0.0768 12.7303 0.1981 N 0 3 0 0 0 0 0.5567 13.0073 -1.1441 C 0 0 0 0 0 0 1.2086 14.4210 -1.1909 C 0 0 0 0 0 0 1.5717 14.3882 1.2051 C 0 0 0 0 0 0 0.9586 12.9598 1.2764 C 0 0 0 0 0 0 -0.5120 15.2326 0.3179 C 0 0 0 0 0 0 -1.1207 13.7995 0.3984 C 0 0 0 0 0 0 3.0349 2.4035 4.5722 H 0 0 0 0 0 0 4.2479 3.3397 3.7036 H 0 0 0 0 0 0 2.8545 4.1499 4.4170 H 0 0 0 0 0 0 1.3337 2.9297 2.7997 H 0 0 0 0 0 0 2.7151 2.1290 2.0983 H 0 0 0 0 0 0 4.7494 2.4587 0.9189 H 0 0 0 0 0 0 6.3334 3.0300 -0.8976 H 0 0 0 0 0 0 6.0862 5.1688 -2.1398 H 0 0 0 0 0 0 4.2552 6.7398 -1.5597 H 0 0 0 0 0 0 0.3072 5.0504 3.1546 H 0 0 0 0 0 0 -0.8167 7.1921 2.7332 H 0 0 0 0 0 0 2.0350 8.0167 -0.4360 H 0 0 0 0 0 0 -1.1189 9.0047 1.3040 H 0 0 0 0 0 0 -2.6285 11.7386 -0.7718 H 0 0 0 0 0 0 -1.3651 11.0338 -1.7875 H 0 0 0 0 0 0 -2.2261 10.0608 -0.6322 H 0 0 0 0 0 0 1.3174 12.2762 -1.4133 H 0 0 0 0 0 0 -0.1912 12.9444 -1.9360 H 0 0 0 0 0 0 0.8163 14.9962 -2.0328 H 0 0 0 0 0 0 2.2850 14.3392 -1.3611 H 0 0 0 0 0 0 1.4198 14.9201 2.1472 H 0 0 0 0 0 0 2.6541 14.3338 1.0637 H 0 0 0 0 0 0 0.5131 12.7984 2.2605 H 0 0 0 0 0 0 1.7898 12.2575 1.2201 H 0 0 0 0 0 0 -0.7124 15.7882 1.2371 H 0 0 0 0 0 0 -0.9803 15.8050 -0.4865 H 0 0 0 0 0 0 -1.9066 13.7302 -0.3540 H 0 0 0 0 0 0 -1.6205 13.6660 1.3606 H 0 0 0 0 0 0 0.9519 15.1399 0.0853 N 0 3 0 0 0 0 1.3558 16.0734 0.0372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 26 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 57 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 57 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 22 1 57 1 M END > ZINC03972053 > 19_S_22_17_21_20 > 121.869 > 9.07222e-05 > 1 > 19_S_22_17_21_20 > 19_S_22_17_21_20 > ZINC03972053-2992 $$$$ ZINC03972308 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.8219 5.6660 -0.1340 C 0 0 0 0 0 0 -2.7114 4.2478 -0.1088 O 0 0 0 0 0 0 -1.4499 3.6922 -0.1147 C 0 0 0 0 0 0 -0.2625 4.4410 -0.3002 C 0 0 0 0 0 0 0.9917 3.8028 -0.3127 C 0 0 0 0 0 0 1.0902 2.4072 -0.1363 C 0 0 0 0 0 0 -0.0903 1.6607 0.0458 C 0 0 0 0 0 0 -1.3531 2.2913 0.0533 C 0 0 0 0 0 0 -2.6023 1.4477 0.2500 C 0 0 0 0 0 0 -3.6442 1.8289 -1.9777 C 0 0 0 0 0 0 -4.0948 1.1462 -3.2808 C 0 0 0 0 0 0 -4.9995 0.0980 -2.9627 O 0 0 0 0 0 0 -4.4109 -0.9180 -2.1639 C 0 0 0 0 0 0 -3.9779 -0.3029 -0.8205 C 0 0 0 0 0 0 2.3803 1.6975 -0.1342 C 0 0 0 0 0 0 3.5654 2.0960 0.3890 C 0 0 0 0 0 0 3.7676 3.3624 1.2210 C 0 0 0 0 0 0 4.7200 3.1732 2.4081 C 0 0 0 0 0 0 5.9979 2.4656 2.0087 C 0 0 0 0 0 0 7.1862 2.7285 2.7228 C 0 0 0 0 0 0 8.3805 2.0683 2.3801 C 0 0 0 0 0 0 8.3909 1.1398 1.3237 C 0 0 0 0 0 0 7.2068 0.8732 0.6100 C 0 0 0 0 0 0 6.0000 1.5322 0.9426 C 0 0 0 0 0 0 4.7624 1.2342 0.1612 C 0 0 0 0 0 0 4.7343 0.3083 -0.6539 O 0 0 0 0 0 0 -2.2913 6.1247 0.7019 H 0 0 0 0 0 0 -2.4456 6.0795 -1.0706 H 0 0 0 0 0 0 -3.8715 5.9482 -0.0498 H 0 0 0 0 0 0 -0.2814 5.5113 -0.4433 H 0 0 0 0 0 0 1.8791 4.3979 -0.4753 H 0 0 0 0 0 0 -0.0135 0.5926 0.1943 H 0 0 0 0 0 0 -2.3591 0.6617 0.9673 H 0 0 0 0 0 0 -3.4038 2.0290 0.7100 H 0 0 0 0 0 0 -4.4955 2.3286 -1.5110 H 0 0 0 0 0 0 -2.9193 2.6067 -2.2208 H 0 0 0 0 0 0 -3.2422 0.7562 -3.8397 H 0 0 0 0 0 0 -4.5973 1.8651 -3.9292 H 0 0 0 0 0 0 -3.5659 -1.3712 -2.6855 H 0 0 0 0 0 0 -5.1439 -1.7087 -1.9989 H 0 0 0 0 0 0 -3.4965 -1.0675 -0.2080 H 0 0 0 0 0 0 -4.8610 0.0313 -0.2717 H 0 0 0 0 0 0 2.3632 0.7734 -0.6968 H 0 0 0 0 0 0 4.1770 4.1249 0.5571 H 0 0 0 0 0 0 2.8209 3.7434 1.6004 H 0 0 0 0 0 0 4.9531 4.1413 2.8543 H 0 0 0 0 0 0 4.2353 2.5800 3.1850 H 0 0 0 0 0 0 7.1890 3.4357 3.5401 H 0 0 0 0 0 0 9.2889 2.2722 2.9289 H 0 0 0 0 0 0 9.3073 0.6311 1.0602 H 0 0 0 0 0 0 7.2315 0.1572 -0.2001 H 0 0 0 0 0 0 -3.0562 0.8439 -1.0293 N 0 3 0 0 0 0 -2.2197 0.4815 -1.4664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03972308 > 53.8791 > 6.92918e-05 > 1 > ZINC03972308-2993 $$$$ ZINC03972371 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.6056 10.5724 2.9343 C 0 0 0 0 0 0 0.4907 9.5324 2.8179 C 0 0 0 0 0 0 0.4005 8.3275 3.5388 C 0 0 0 0 0 0 1.4234 7.3682 3.4356 C 0 0 0 0 0 0 2.5448 7.6008 2.6088 C 0 0 0 0 0 0 2.6453 8.8219 1.8925 C 0 0 0 0 0 0 1.6123 9.7769 2.0025 C 0 0 0 0 0 0 3.8457 9.1516 1.0183 C 0 0 0 0 0 0 3.6098 6.5231 2.4985 C 0 0 0 0 0 0 4.7122 5.0572 0.8454 C 0 0 0 0 0 0 4.5795 4.3752 -0.5281 C 0 0 0 0 0 0 3.3528 3.5877 -0.6184 N 0 0 0 0 0 0 2.0962 4.2007 -0.1684 C 0 0 0 0 0 0 2.2604 4.8902 1.1973 C 0 0 0 0 0 0 3.5421 2.3300 -0.1365 N 0 0 0 0 0 0 2.9148 1.3072 -0.6243 C 0 0 0 0 0 0 2.0411 1.2937 -1.8177 C 0 0 0 0 0 0 2.4571 1.8943 -3.0271 C 0 0 0 0 0 0 1.6326 1.8518 -4.1671 C 0 0 0 0 0 0 0.3851 1.2022 -4.1139 C 0 0 0 0 0 0 -0.0461 0.5866 -2.9141 C 0 0 0 0 0 0 0.7865 0.6377 -1.7778 C 0 0 0 0 0 0 0.3216 0.0389 -0.6424 O 0 0 0 0 0 0 -1.2482 -0.0738 -2.7634 O 0 0 0 0 0 0 -2.0852 -0.2070 -3.9041 C 0 0 0 0 0 0 -0.3672 11.2844 3.7250 H 0 0 0 0 0 0 -0.7220 11.1243 2.0010 H 0 0 0 0 0 0 -1.5642 10.1089 3.1701 H 0 0 0 0 0 0 -0.4517 8.1399 4.1780 H 0 0 0 0 0 0 1.3315 6.4530 4.0039 H 0 0 0 0 0 0 1.6780 10.7147 1.4673 H 0 0 0 0 0 0 3.9540 8.4416 0.1998 H 0 0 0 0 0 0 3.7443 10.1430 0.5733 H 0 0 0 0 0 0 4.7634 9.1618 1.6074 H 0 0 0 0 0 0 3.5570 5.8416 3.3499 H 0 0 0 0 0 0 4.5898 6.9983 2.5586 H 0 0 0 0 0 0 4.9379 4.3024 1.6017 H 0 0 0 0 0 0 5.5582 5.7458 0.8255 H 0 0 0 0 0 0 5.4456 3.7397 -0.7274 H 0 0 0 0 0 0 4.5612 5.1216 -1.3235 H 0 0 0 0 0 0 1.7866 4.9258 -0.9224 H 0 0 0 0 0 0 1.2973 3.4579 -0.1218 H 0 0 0 0 0 0 2.3522 4.1292 1.9747 H 0 0 0 0 0 0 1.3535 5.4548 1.4160 H 0 0 0 0 0 0 3.0245 0.3553 -0.1031 H 0 0 0 0 0 0 3.4213 2.3778 -3.0871 H 0 0 0 0 0 0 1.9616 2.3093 -5.0895 H 0 0 0 0 0 0 -0.2199 1.1849 -5.0079 H 0 0 0 0 0 0 -0.5067 -0.3789 -0.8463 H 0 0 0 0 0 0 -2.4151 0.7651 -4.2730 H 0 0 0 0 0 0 -1.5827 -0.7470 -4.7079 H 0 0 0 0 0 0 -2.9756 -0.7749 -3.6338 H 0 0 0 0 0 0 3.4630 5.7724 1.2281 N 0 3 0 0 0 0 3.3036 6.4760 0.5219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03972371 > 48.5296 > 0.000104449 > 1 > ZINC03972371-2994 $$$$ ZINC03972482 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.8458 -7.9085 7.1694 C 0 0 0 0 0 0 3.8562 -6.5641 6.4713 C 0 0 0 0 0 0 4.8541 -5.6177 6.7756 C 0 0 0 0 0 0 4.8664 -4.3691 6.1245 C 0 0 0 0 0 0 3.8806 -4.0459 5.1640 C 0 0 0 0 0 0 2.8890 -5.0086 4.8562 C 0 0 0 0 0 0 2.8758 -6.2576 5.5074 C 0 0 0 0 0 0 3.9357 -2.7124 4.4932 C 0 0 0 0 0 0 5.0111 -2.1313 4.3556 O 0 0 0 0 0 0 2.6882 -2.0883 3.9798 C 0 0 0 0 0 0 1.4577 -2.1286 4.5119 C 0 0 0 0 0 0 0.5491 -1.4166 3.6506 C 0 0 0 0 0 0 -0.6464 -1.2058 3.8356 O 0 0 0 0 0 0 1.2557 -0.9889 2.5880 N 0 0 0 0 0 0 2.6845 -1.2937 2.6916 C 0 0 1 0 0 0 2.9884 -1.9526 1.8760 H 0 0 0 0 0 0 3.5131 -0.0107 2.6840 C 0 0 0 0 0 0 3.5042 0.8692 3.7909 C 0 0 0 0 0 0 4.2335 2.0726 3.7462 C 0 0 0 0 0 0 4.9750 2.4054 2.5969 C 0 0 0 0 0 0 4.9921 1.5312 1.4938 C 0 0 0 0 0 0 4.2636 0.3270 1.5371 C 0 0 0 0 0 0 0.7211 -0.1906 1.4835 C 0 0 0 0 0 0 0.4109 1.2570 1.9311 C 0 0 0 0 0 0 0.9913 2.5193 -0.1190 C 0 0 0 0 0 0 -0.8327 3.2938 1.3279 C 0 0 0 0 0 0 1.0549 -2.6866 5.6628 O 0 0 0 0 0 0 4.2449 -7.8250 8.1808 H 0 0 0 0 0 0 2.8325 -8.3047 7.2410 H 0 0 0 0 0 0 4.4565 -8.6238 6.6179 H 0 0 0 0 0 0 5.6164 -5.8453 7.5074 H 0 0 0 0 0 0 5.6420 -3.6557 6.3678 H 0 0 0 0 0 0 2.1312 -4.8070 4.1149 H 0 0 0 0 0 0 2.1122 -6.9820 5.2621 H 0 0 0 0 0 0 2.9529 0.6240 4.6878 H 0 0 0 0 0 0 4.2427 2.7326 4.6026 H 0 0 0 0 0 0 5.5525 3.3193 2.5723 H 0 0 0 0 0 0 5.5844 1.7759 0.6230 H 0 0 0 0 0 0 4.3001 -0.3419 0.6887 H 0 0 0 0 0 0 -0.1824 -0.6764 1.1096 H 0 0 0 0 0 0 1.4430 -0.2123 0.6674 H 0 0 0 0 0 0 1.2864 1.7242 2.3840 H 0 0 0 0 0 0 -0.3478 1.2190 2.7155 H 0 0 0 0 0 0 1.4665 1.6566 -0.5860 H 0 0 0 0 0 0 1.7689 3.0939 0.3886 H 0 0 0 0 0 0 0.5919 3.1372 -0.9250 H 0 0 0 0 0 0 -1.2335 3.8864 0.5037 H 0 0 0 0 0 0 -1.6787 2.9874 1.9459 H 0 0 0 0 0 0 -0.1932 3.9427 1.9295 H 0 0 0 0 0 0 0.1229 -2.5232 5.7420 H 0 0 0 0 0 0 -0.0833 2.1166 0.8241 N 0 3 0 0 0 0 -0.7528 1.5659 0.3022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 51 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 51 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03972482 > 15_S_14_10_17_16 > 56.4834 > 0.000103577 > 1 > 15_S_14_10_17_16 > 15_S_14_10_17_16 > ZINC03972482-2995 $$$$ ZINC03972482 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.4119 -7.1673 3.6719 C 0 0 0 0 0 0 2.7711 -5.8672 4.3623 C 0 0 0 0 0 0 4.0261 -5.2669 4.1360 C 0 0 0 0 0 0 4.3645 -4.0685 4.7936 C 0 0 0 0 0 0 3.4425 -3.4478 5.6637 C 0 0 0 0 0 0 2.1997 -4.0718 5.9157 C 0 0 0 0 0 0 1.8610 -5.2690 5.2567 C 0 0 0 0 0 0 3.8323 -2.1845 6.3466 C 0 0 0 0 0 0 4.7416 -2.1359 7.1695 O 0 0 0 0 0 0 3.1996 -0.8663 5.8647 C 0 0 2 0 0 0 1.7039 -0.8784 6.1281 C 0 0 0 0 0 0 0.9838 -0.9824 4.7868 C 0 0 0 0 0 0 -0.2270 -1.0946 4.5988 O 0 0 0 0 0 0 1.9209 -0.9129 3.8317 N 0 0 0 0 0 0 3.2773 -0.6702 4.3276 C 0 0 1 0 0 0 3.9393 -1.4119 3.8771 H 0 0 0 0 0 0 3.7723 0.7175 3.9307 C 0 0 0 0 0 0 3.0736 1.8839 4.3216 C 0 0 0 0 0 0 3.5324 3.1535 3.9220 C 0 0 0 0 0 0 4.6911 3.2680 3.1318 C 0 0 0 0 0 0 5.3947 2.1121 2.7451 C 0 0 0 0 0 0 4.9380 0.8414 3.1440 C 0 0 0 0 0 0 1.6424 -0.9941 2.3955 C 0 0 0 0 0 0 0.9150 0.2707 1.8794 C 0 0 0 0 0 0 1.7275 0.2966 -0.4663 C 0 0 0 0 0 0 -0.5000 1.1719 0.0779 C 0 0 0 0 0 0 1.1701 -0.7880 7.2327 O 0 0 0 0 0 0 1.8040 -7.7964 4.3233 H 0 0 0 0 0 0 1.8475 -6.9711 2.7603 H 0 0 0 0 0 0 3.3069 -7.7318 3.4075 H 0 0 0 0 0 0 4.7419 -5.7349 3.4744 H 0 0 0 0 0 0 5.3413 -3.6320 4.6344 H 0 0 0 0 0 0 1.5020 -3.6533 6.6288 H 0 0 0 0 0 0 0.9083 -5.7393 5.4590 H 0 0 0 0 0 0 2.1895 1.8265 4.9405 H 0 0 0 0 0 0 3.0065 4.0450 4.2356 H 0 0 0 0 0 0 5.0524 4.2443 2.8387 H 0 0 0 0 0 0 6.2961 2.2041 2.1547 H 0 0 0 0 0 0 5.5008 -0.0327 2.8468 H 0 0 0 0 0 0 1.0369 -1.8846 2.2135 H 0 0 0 0 0 0 2.5850 -1.1487 1.8701 H 0 0 0 0 0 0 1.5201 1.1620 2.0558 H 0 0 0 0 0 0 -0.0013 0.4093 2.4565 H 0 0 0 0 0 0 2.4445 -0.5064 -0.2947 H 0 0 0 0 0 0 2.2479 1.2471 -0.3329 H 0 0 0 0 0 0 1.4202 0.2283 -1.5113 H 0 0 0 0 0 0 -0.7961 1.0632 -0.9669 H 0 0 0 0 0 0 -1.3967 1.0264 0.6832 H 0 0 0 0 0 0 -0.1565 2.1976 0.2257 H 0 0 0 0 0 0 3.6635 -0.0375 6.3997 H 0 0 0 0 0 0 0.5550 0.1927 0.4388 N 0 3 0 0 0 0 0.1415 -0.7196 0.2922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 50 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 51 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 51 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03972482 > 10_R_11_8_15_50 > 15_R_14_17_10_16 > 52.0509 > 8.94817e-05 > 1 > 10_R_11_8_15_50 > 15_R_14_17_10_16 > 10_R_11_8_15_50 > 15_R_14_17_10_16 > ZINC03972482-2996 $$$$ ZINC03972482 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.0182 -6.1529 4.2043 C 0 0 0 0 0 0 5.0005 -5.1707 4.7467 C 0 0 0 0 0 0 5.4120 -4.1269 5.5996 C 0 0 0 0 0 0 4.4654 -3.2210 6.1155 C 0 0 0 0 0 0 3.1023 -3.3427 5.7766 C 0 0 0 0 0 0 2.6919 -4.3994 4.9353 C 0 0 0 0 0 0 3.6363 -5.3084 4.4202 C 0 0 0 0 0 0 2.1287 -2.3777 6.3030 C 0 0 0 0 0 0 1.9872 -2.4350 7.6382 O 0 0 0 0 0 0 1.3942 -1.5598 5.5139 C 0 0 0 0 0 0 0.3696 -0.6316 5.9874 C 0 0 0 0 0 0 -0.2210 0.0535 4.7552 C 0 0 0 0 0 0 -1.0845 0.9310 4.7319 O 0 0 0 0 0 0 0.4001 -0.4608 3.6822 N 0 0 0 0 0 0 1.4551 -1.4250 3.9997 C 0 0 1 0 0 0 1.1916 -2.3875 3.5587 H 0 0 0 0 0 0 2.8076 -0.9556 3.4718 C 0 0 0 0 0 0 3.4244 0.2080 3.9864 C 0 0 0 0 0 0 4.6615 0.6409 3.4723 C 0 0 0 0 0 0 5.2909 -0.0862 2.4446 C 0 0 0 0 0 0 4.6857 -1.2500 1.9344 C 0 0 0 0 0 0 3.4479 -1.6836 2.4461 C 0 0 0 0 0 0 0.1241 -0.0679 2.2974 C 0 0 0 0 0 0 0.6332 1.3619 1.9959 C 0 0 0 0 0 0 1.2324 1.1295 -0.3989 C 0 0 0 0 0 0 0.4049 3.2737 0.4619 C 0 0 0 0 0 0 0.0401 -0.4181 7.1553 O 0 0 0 0 0 0 6.1656 -6.9694 4.9118 H 0 0 0 0 0 0 5.6888 -6.5769 3.2553 H 0 0 0 0 0 0 6.9795 -5.6654 4.0392 H 0 0 0 0 0 0 6.4532 -4.0205 5.8688 H 0 0 0 0 0 0 4.7882 -2.4264 6.7726 H 0 0 0 0 0 0 1.6477 -4.5277 4.6938 H 0 0 0 0 0 0 3.3091 -6.1190 3.7849 H 0 0 0 0 0 0 2.9671 0.7702 4.7882 H 0 0 0 0 0 0 5.1411 1.5203 3.8797 H 0 0 0 0 0 0 6.2509 0.2348 2.0642 H 0 0 0 0 0 0 5.1838 -1.8227 1.1643 H 0 0 0 0 0 0 3.0083 -2.5925 2.0594 H 0 0 0 0 0 0 -0.9528 -0.1316 2.1284 H 0 0 0 0 0 0 0.5839 -0.8011 1.6346 H 0 0 0 0 0 0 1.7023 1.4447 2.1975 H 0 0 0 0 0 0 0.1431 2.0573 2.6802 H 0 0 0 0 0 0 1.1070 0.0467 -0.3884 H 0 0 0 0 0 0 2.2863 1.3463 -0.2130 H 0 0 0 0 0 0 0.9956 1.4664 -1.4096 H 0 0 0 0 0 0 0.1480 3.5806 -0.5535 H 0 0 0 0 0 0 -0.3084 3.7545 1.1338 H 0 0 0 0 0 0 1.3987 3.6636 0.6904 H 0 0 0 0 0 0 1.3247 -1.8062 7.9022 H 0 0 0 0 0 0 0.3604 1.7970 0.6008 N 0 3 0 0 0 0 -0.5942 1.5316 0.3942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 50 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 51 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 51 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03972482 > 15_S_14_10_17_16 > 63.8383 > 4.73477e-05 > 1 > 15_S_14_10_17_16 > 15_S_14_10_17_16 > ZINC03972482-2997 $$$$ ZINC03972483 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.2140 7.2890 -4.1243 C 0 0 0 0 0 0 -1.1960 6.7473 -3.1419 C 0 0 0 0 0 0 -1.2680 7.1052 -1.7814 C 0 0 0 0 0 0 -0.3206 6.6046 -0.8676 C 0 0 0 0 0 0 0.7077 5.7358 -1.2982 C 0 0 0 0 0 0 0.7803 5.3928 -2.6697 C 0 0 0 0 0 0 -0.1672 5.8928 -3.5844 C 0 0 0 0 0 0 1.6969 5.2371 -0.2967 C 0 0 0 0 0 0 2.0118 5.9460 0.6576 O 0 0 0 0 0 0 2.3214 3.8968 -0.4676 C 0 0 0 0 0 0 1.7978 2.7965 -1.0284 C 0 0 0 0 0 0 2.7873 1.7506 -1.0277 C 0 0 0 0 0 0 2.6626 0.6058 -1.4557 O 0 0 0 0 0 0 3.9118 2.2575 -0.4873 N 0 0 0 0 0 0 3.7383 3.6315 -0.0050 C 0 0 2 0 0 0 4.4142 4.2994 -0.5413 H 0 0 0 0 0 0 3.9599 3.7426 1.5023 C 0 0 0 0 0 0 3.3252 2.8526 2.3996 C 0 0 0 0 0 0 3.5523 2.9592 3.7850 C 0 0 0 0 0 0 4.4114 3.9564 4.2837 C 0 0 0 0 0 0 5.0393 4.8507 3.3966 C 0 0 0 0 0 0 4.8140 4.7449 2.0107 C 0 0 0 0 0 0 5.1275 1.4878 -0.2083 C 0 0 0 0 0 0 5.8258 0.9976 -1.4963 C 0 0 0 0 0 0 6.7605 -1.1556 -0.6919 C 0 0 0 0 0 0 7.9569 0.1454 -2.3934 C 0 0 0 0 0 0 0.5629 2.6002 -1.5129 O 0 0 0 0 0 0 -1.8787 8.2461 -4.5247 H 0 0 0 0 0 0 -2.3605 6.6002 -4.9567 H 0 0 0 0 0 0 -3.1796 7.4394 -3.6403 H 0 0 0 0 0 0 -2.0478 7.7672 -1.4319 H 0 0 0 0 0 0 -0.3873 6.8923 0.1730 H 0 0 0 0 0 0 1.5634 4.7482 -3.0375 H 0 0 0 0 0 0 -0.1007 5.6210 -4.6282 H 0 0 0 0 0 0 2.6494 2.0909 2.0390 H 0 0 0 0 0 0 3.0569 2.2856 4.4700 H 0 0 0 0 0 0 4.5753 4.0468 5.3484 H 0 0 0 0 0 0 5.6825 5.6289 3.7829 H 0 0 0 0 0 0 5.2881 5.4531 1.3464 H 0 0 0 0 0 0 5.8155 2.0981 0.3787 H 0 0 0 0 0 0 4.8368 0.6527 0.4303 H 0 0 0 0 0 0 5.1511 0.4055 -2.1177 H 0 0 0 0 0 0 6.0897 1.8758 -2.0890 H 0 0 0 0 0 0 6.1754 -1.7404 -1.4043 H 0 0 0 0 0 0 7.6834 -1.7023 -0.4906 H 0 0 0 0 0 0 6.2057 -1.1177 0.2457 H 0 0 0 0 0 0 8.2443 1.1465 -2.7192 H 0 0 0 0 0 0 8.8763 -0.3924 -2.1550 H 0 0 0 0 0 0 7.4807 -0.3600 -3.2359 H 0 0 0 0 0 0 0.5090 1.6917 -1.7831 H 0 0 0 0 0 0 7.0524 0.2024 -1.2187 N 0 3 0 0 0 0 7.5642 0.6935 -0.4968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 51 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 51 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03972483 > 15_R_14_10_17_16 > 59.9979 > 6.78389e-05 > 1 > 15_R_14_10_17_16 > 15_R_14_10_17_16 > ZINC03972483-2998 $$$$ ZINC03972483 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.6377 8.7460 -0.9477 C 0 0 0 0 0 0 -0.9410 7.4007 -0.9488 C 0 0 0 0 0 0 -1.5065 6.3117 -0.2575 C 0 0 0 0 0 0 -0.8575 5.0621 -0.2555 C 0 0 0 0 0 0 0.3576 4.8802 -0.9538 C 0 0 0 0 0 0 0.9302 5.9855 -1.6285 C 0 0 0 0 0 0 0.2816 7.2358 -1.6288 C 0 0 0 0 0 0 1.0213 3.5476 -0.9069 C 0 0 0 0 0 0 0.8021 2.7297 -0.0081 O 0 0 0 0 0 0 2.0512 3.2172 -2.0096 C 0 0 2 0 0 0 1.8016 1.7900 -2.4610 C 0 0 0 0 0 0 2.7821 0.8828 -1.7187 C 0 0 0 0 0 0 2.7534 -0.3464 -1.6537 O 0 0 0 0 0 0 3.7191 1.6789 -1.1776 N 0 0 0 0 0 0 3.5210 3.0980 -1.5173 C 0 0 2 0 0 0 4.1596 3.2787 -2.3846 H 0 0 0 0 0 0 3.9474 4.1271 -0.4674 C 0 0 0 0 0 0 3.7116 3.9183 0.9121 C 0 0 0 0 0 0 4.1000 4.8879 1.8556 C 0 0 0 0 0 0 4.7274 6.0732 1.4300 C 0 0 0 0 0 0 4.9616 6.2907 0.0596 C 0 0 0 0 0 0 4.5713 5.3229 -0.8855 C 0 0 0 0 0 0 4.8522 1.1795 -0.3839 C 0 0 0 0 0 0 5.7916 0.2479 -1.1880 C 0 0 0 0 0 0 6.4657 -1.3502 0.5842 C 0 0 0 0 0 0 8.0395 -0.7612 -1.2021 C 0 0 0 0 0 0 1.0153 1.4505 -3.3450 O 0 0 0 0 0 0 -1.3100 9.3395 -0.0939 H 0 0 0 0 0 0 -1.4158 9.3025 -1.8587 H 0 0 0 0 0 0 -2.7196 8.6241 -0.8855 H 0 0 0 0 0 0 -2.4389 6.4301 0.2766 H 0 0 0 0 0 0 -1.3045 4.2385 0.2847 H 0 0 0 0 0 0 1.8773 5.9074 -2.1391 H 0 0 0 0 0 0 0.7289 8.0721 -2.1473 H 0 0 0 0 0 0 3.2078 3.0266 1.2591 H 0 0 0 0 0 0 3.9022 4.7321 2.9071 H 0 0 0 0 0 0 5.0158 6.8228 2.1539 H 0 0 0 0 0 0 5.4320 7.2085 -0.2653 H 0 0 0 0 0 0 4.7503 5.5172 -1.9337 H 0 0 0 0 0 0 5.4342 2.0113 0.0124 H 0 0 0 0 0 0 4.4279 0.6642 0.4787 H 0 0 0 0 0 0 5.2535 -0.5874 -1.6393 H 0 0 0 0 0 0 6.2019 0.8246 -2.0192 H 0 0 0 0 0 0 6.0335 -2.2034 0.0576 H 0 0 0 0 0 0 7.3053 -1.7159 1.1778 H 0 0 0 0 0 0 5.7197 -0.9796 1.2874 H 0 0 0 0 0 0 8.4213 0.0435 -1.8327 H 0 0 0 0 0 0 8.8688 -1.1065 -0.5822 H 0 0 0 0 0 0 7.7397 -1.5858 -1.8520 H 0 0 0 0 0 0 1.9519 3.8943 -2.8558 H 0 0 0 0 0 0 6.9060 -0.2958 -0.3656 N 0 3 0 0 0 0 7.2651 0.4698 0.1901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 50 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 51 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 51 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03972483 > 10_R_11_8_15_50 > 15_S_14_17_10_16 > 52.2106 > 6.90835e-05 > 1 > 10_R_11_8_15_50 > 15_S_14_17_10_16 > 10_R_11_8_15_50 > 15_S_14_17_10_16 > ZINC03972483-2999 $$$$ ZINC03972483 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.5932 8.8410 -2.1320 C 0 0 0 0 0 0 0.4843 7.3830 -1.7354 C 0 0 0 0 0 0 0.0159 7.0350 -0.4524 C 0 0 0 0 0 0 -0.0933 5.6806 -0.0832 C 0 0 0 0 0 0 0.2790 4.6640 -0.9858 C 0 0 0 0 0 0 0.7337 5.0150 -2.2749 C 0 0 0 0 0 0 0.8402 6.3691 -2.6478 C 0 0 0 0 0 0 0.1808 3.2563 -0.5858 C 0 0 0 0 0 0 -1.0857 2.8199 -0.4801 O 0 0 0 0 0 0 1.2595 2.4572 -0.4144 C 0 0 0 0 0 0 1.2019 1.0295 -0.1124 C 0 0 0 0 0 0 2.6384 0.5110 -0.1155 C 0 0 0 0 0 0 3.0115 -0.6443 0.0925 O 0 0 0 0 0 0 3.4363 1.5505 -0.4111 N 0 0 0 0 0 0 2.7296 2.8299 -0.5406 C 0 0 2 0 0 0 2.9028 3.2222 -1.5437 H 0 0 0 0 0 0 3.1828 3.8498 0.5016 C 0 0 0 0 0 0 3.2998 3.4967 1.8664 C 0 0 0 0 0 0 3.7193 4.4506 2.8132 C 0 0 0 0 0 0 4.0206 5.7636 2.4057 C 0 0 0 0 0 0 3.8993 6.1236 1.0506 C 0 0 0 0 0 0 3.4835 5.1701 0.1023 C 0 0 0 0 0 0 4.9022 1.4812 -0.4204 C 0 0 0 0 0 0 5.4480 0.5546 -1.5323 C 0 0 0 0 0 0 7.4362 -0.3936 -0.3926 C 0 0 0 0 0 0 7.4711 -0.0201 -2.8163 C 0 0 0 0 0 0 0.1940 0.3484 0.0847 O 0 0 0 0 0 0 1.5463 9.2530 -1.8000 H 0 0 0 0 0 0 0.5240 8.9609 -3.2136 H 0 0 0 0 0 0 -0.2090 9.4253 -1.6799 H 0 0 0 0 0 0 -0.2678 7.8035 0.2525 H 0 0 0 0 0 0 -0.4573 5.4212 0.9006 H 0 0 0 0 0 0 0.9905 4.2460 -2.9874 H 0 0 0 0 0 0 1.1842 6.6270 -3.6391 H 0 0 0 0 0 0 3.0583 2.5002 2.2066 H 0 0 0 0 0 0 3.7981 4.1815 3.8572 H 0 0 0 0 0 0 4.3303 6.4993 3.1347 H 0 0 0 0 0 0 4.1115 7.1373 0.7410 H 0 0 0 0 0 0 3.3744 5.4730 -0.9297 H 0 0 0 0 0 0 5.3128 2.4853 -0.5391 H 0 0 0 0 0 0 5.2115 1.1399 0.5685 H 0 0 0 0 0 0 5.0182 -0.4470 -1.4718 H 0 0 0 0 0 0 5.1273 0.9613 -2.4935 H 0 0 0 0 0 0 7.0550 -1.4148 -0.4553 H 0 0 0 0 0 0 8.5263 -0.4440 -0.4038 H 0 0 0 0 0 0 7.1490 0.0110 0.5781 H 0 0 0 0 0 0 7.1747 0.6493 -3.6257 H 0 0 0 0 0 0 8.5622 -0.0457 -2.8022 H 0 0 0 0 0 0 7.1147 -1.0228 -3.0601 H 0 0 0 0 0 0 -1.0719 1.9026 -0.2301 H 0 0 0 0 0 0 6.9315 0.4410 -1.5134 N 0 3 0 0 0 0 7.2985 1.3737 -1.3738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 50 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 51 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 51 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03972483 > 15_R_14_10_17_16 > 66.5343 > 6.92233e-05 > 1 > 15_R_14_10_17_16 > 15_R_14_10_17_16 > ZINC03972483-3000 $$$$ ZINC03972498 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.8870 6.4206 -1.5389 C 0 0 0 0 0 0 2.2078 5.1692 -0.9705 C 0 0 0 0 0 0 0.9767 4.7478 -1.7804 C 0 0 0 0 0 0 0.4220 3.5881 -1.1736 O 0 0 0 0 0 0 -0.6680 2.9940 -1.7776 C 0 0 0 0 0 0 -1.3420 3.5319 -2.9023 C 0 0 0 0 0 0 -2.4551 2.8677 -3.4518 C 0 0 0 0 0 0 -2.9090 1.6622 -2.8876 C 0 0 0 0 0 0 -2.2485 1.1183 -1.7713 C 0 0 0 0 0 0 -1.1321 1.7808 -1.2182 C 0 0 0 0 0 0 -0.4214 1.1940 -0.0156 C 0 0 0 0 0 0 -0.7526 1.9820 1.2656 C 0 0 0 0 0 0 1.4080 2.0210 2.4447 C 0 0 0 0 0 0 2.2494 1.4340 3.5887 C 0 0 0 0 0 0 1.5903 1.7111 4.9427 C 0 0 0 0 0 0 0.1580 1.1679 4.9415 C 0 0 0 0 0 0 -0.6712 1.7322 3.7646 C 0 0 2 0 0 0 -0.7338 2.8147 3.8981 H 0 0 0 0 0 0 -2.0970 1.1864 3.8054 C 0 0 0 0 0 0 -3.2018 2.0561 3.9342 C 0 0 0 0 0 0 -4.4961 1.5121 3.9446 C 0 0 0 0 0 0 -4.6493 0.1197 3.8350 C 0 0 0 0 0 0 -3.5992 -0.7156 3.7158 N 0 0 0 0 0 0 -2.3624 -0.1974 3.7248 C 0 0 0 0 0 0 2.2075 7.2737 -1.5439 H 0 0 0 0 0 0 3.7595 6.6965 -0.9458 H 0 0 0 0 0 0 3.2238 6.2571 -2.5635 H 0 0 0 0 0 0 1.9173 5.3565 0.0634 H 0 0 0 0 0 0 2.9262 4.3489 -0.9501 H 0 0 0 0 0 0 1.2662 4.5361 -2.8114 H 0 0 0 0 0 0 0.2451 5.5576 -1.7893 H 0 0 0 0 0 0 -1.0287 4.4546 -3.3670 H 0 0 0 0 0 0 -2.9613 3.2841 -4.3115 H 0 0 0 0 0 0 -3.7622 1.1542 -3.3156 H 0 0 0 0 0 0 -2.6069 0.1886 -1.3527 H 0 0 0 0 0 0 -0.7062 0.1467 0.0958 H 0 0 0 0 0 0 0.6464 1.1968 -0.2348 H 0 0 0 0 0 0 -0.5663 3.0487 1.1304 H 0 0 0 0 0 0 -1.8290 1.8964 1.4101 H 0 0 0 0 0 0 1.9025 1.7966 1.4992 H 0 0 0 0 0 0 1.3891 3.1099 2.5263 H 0 0 0 0 0 0 3.2519 1.8665 3.5725 H 0 0 0 0 0 0 2.3831 0.3594 3.4500 H 0 0 0 0 0 0 1.5856 2.7835 5.1469 H 0 0 0 0 0 0 2.1680 1.2496 5.7460 H 0 0 0 0 0 0 -0.3227 1.4206 5.8889 H 0 0 0 0 0 0 0.1935 0.0779 4.9064 H 0 0 0 0 0 0 -3.0682 3.1253 4.0167 H 0 0 0 0 0 0 -5.3673 2.1458 4.0402 H 0 0 0 0 0 0 -5.6310 -0.3309 3.8373 H 0 0 0 0 0 0 -1.5557 -0.9087 3.6256 H 0 0 0 0 0 0 0.0110 1.4931 2.4500 N 0 3 1 0 0 0 0.0807 0.4909 2.3494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03972498 > 17_R_52_19_16_18 > 52_R_17_12_13_53 > 13.9771 > 6.15211e-05 > 1 > 17_R_52_19_16_18 > 52_R_17_12_13_53 > 17_R_52_19_16_18 > 52_R_17_12_13_53 > ZINC03972498-3001 $$$$ ZINC03972716 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.3503 2.6760 -1.2904 C 0 0 0 0 0 0 3.4317 1.6591 -1.7736 N 0 0 0 0 0 0 2.2371 1.2678 -1.1755 C 0 0 0 0 0 0 1.7358 0.2528 -1.9338 C 0 0 0 0 0 0 2.5651 0.0152 -3.0099 N 0 0 0 0 0 0 3.5610 0.8963 -2.8880 C 0 0 0 0 0 0 4.6687 0.9399 -3.8351 C 0 0 0 0 0 0 5.4005 -0.1076 -4.3315 C 0 0 0 0 0 0 6.4000 0.3028 -5.2633 C 0 0 0 0 0 0 6.4061 1.6576 -5.4738 C 0 0 0 0 0 0 5.1724 2.4584 -4.5375 S 0 0 0 0 0 0 0.4514 -0.4490 -1.6397 C 0 0 0 0 0 0 0.0277 -0.1306 -0.1847 C 0 0 0 0 0 0 1.6021 1.7903 0.0700 C 0 0 0 0 0 0 -0.6035 1.8246 1.2881 C 0 0 0 0 0 0 -0.0201 1.4915 2.6826 C 0 0 1 0 0 0 0.9726 1.9283 2.8013 H 0 0 0 0 0 0 -0.9007 2.0650 3.7778 C 0 0 0 0 0 0 -2.0705 1.3900 4.1906 C 0 0 0 0 0 0 -2.8894 1.9329 5.2002 C 0 0 0 0 0 0 -2.5500 3.1636 5.8136 C 0 0 0 0 0 0 -1.3820 3.8302 5.3963 C 0 0 0 0 0 0 -0.5607 3.2900 4.3887 C 0 0 0 0 0 0 -3.2895 3.7690 6.8041 O 0 0 0 0 0 0 -4.4523 3.1052 7.2789 C 0 0 0 0 0 0 0.1085 0.0947 2.8059 O 0 0 0 0 0 0 5.3798 2.3655 -1.4759 H 0 0 0 0 0 0 4.1666 3.6160 -1.8116 H 0 0 0 0 0 0 4.2303 2.8283 -0.2186 H 0 0 0 0 0 0 5.2475 -1.1421 -4.0597 H 0 0 0 0 0 0 7.0644 -0.4019 -5.7440 H 0 0 0 0 0 0 7.0481 2.2304 -6.1296 H 0 0 0 0 0 0 0.5583 -1.5263 -1.7776 H 0 0 0 0 0 0 -0.3171 -0.1245 -2.3425 H 0 0 0 0 0 0 0.6582 -0.7109 0.4905 H 0 0 0 0 0 0 -0.9976 -0.4647 -0.0203 H 0 0 0 0 0 0 1.6470 2.8803 0.0920 H 0 0 0 0 0 0 2.1603 1.4169 0.9294 H 0 0 0 0 0 0 -0.6860 2.9093 1.1989 H 0 0 0 0 0 0 -1.6255 1.4484 1.2146 H 0 0 0 0 0 0 -2.3512 0.4485 3.7395 H 0 0 0 0 0 0 -3.7746 1.3864 5.4899 H 0 0 0 0 0 0 -1.1166 4.7683 5.8638 H 0 0 0 0 0 0 0.3299 3.8294 4.1002 H 0 0 0 0 0 0 -5.1931 2.9829 6.4876 H 0 0 0 0 0 0 -4.2104 2.1296 7.7027 H 0 0 0 0 0 0 -4.9100 3.7019 8.0680 H 0 0 0 0 0 0 0.3022 -0.1049 3.7161 H 0 0 0 0 0 0 0.1820 1.3299 0.1212 N 0 3 2 0 0 0 -0.2517 1.7808 -0.6715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 49 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03972716 > 16_R_26_15_18_17 > 49_R_15_14_13_50 > 29.7244 > 6.92396e-05 > 1 > 16_R_26_15_18_17 > 49_R_15_14_13_50 > 16_R_26_15_18_17 > 49_R_15_14_13_50 > ZINC03972716-3002 $$$$ ZINC03972716 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.4275 2.4745 -1.3634 C 0 0 0 0 0 0 3.3851 1.5369 -1.8080 N 0 0 0 0 0 0 2.1586 1.2719 -1.2454 C 0 0 0 0 0 0 1.5606 0.3117 -2.0223 C 0 0 0 0 0 0 3.5126 0.7730 -2.9024 C 0 0 0 0 0 0 4.6597 0.7370 -3.7928 C 0 0 0 0 0 0 5.8354 0.0409 -3.6718 C 0 0 0 0 0 0 6.7264 0.2750 -4.7610 C 0 0 0 0 0 0 6.2153 1.1460 -5.6881 C 0 0 0 0 0 0 4.6265 1.7052 -5.2425 S 0 0 0 0 0 0 0.1972 -0.2396 -1.7694 C 0 0 0 0 0 0 -0.2230 0.1353 -0.3163 C 0 0 0 0 0 0 1.5634 1.8788 -0.0106 C 0 0 0 0 0 0 -0.6225 2.0862 1.2392 C 0 0 0 0 0 0 0.0340 1.7628 2.6031 C 0 0 1 0 0 0 0.9758 2.3037 2.7157 H 0 0 0 0 0 0 -0.8648 2.1918 3.7459 C 0 0 0 0 0 0 -1.9044 1.3519 4.2045 C 0 0 0 0 0 0 -2.7425 1.7652 5.2590 C 0 0 0 0 0 0 -2.5540 3.0281 5.8712 C 0 0 0 0 0 0 -1.5159 3.8586 5.4084 C 0 0 0 0 0 0 -0.6750 3.4490 4.3568 C 0 0 0 0 0 0 -3.3233 3.5158 6.9023 O 0 0 0 0 0 0 -4.3415 2.6835 7.4406 C 0 0 0 0 0 0 0.3287 0.3862 2.6429 O 0 0 0 0 0 0 5.3666 1.9353 -1.2224 H 0 0 0 0 0 0 4.5732 3.2432 -2.1251 H 0 0 0 0 0 0 4.1502 2.9489 -0.4226 H 0 0 0 0 0 0 6.0933 -0.6179 -2.8547 H 0 0 0 0 0 0 7.6997 -0.1940 -4.8267 H 0 0 0 0 0 0 6.6808 1.4966 -6.6024 H 0 0 0 0 0 0 0.1949 -1.3228 -1.9077 H 0 0 0 0 0 0 -0.4988 0.1805 -2.4980 H 0 0 0 0 0 0 0.2987 -0.5367 0.3676 H 0 0 0 0 0 0 -1.2865 -0.0763 -0.1845 H 0 0 0 0 0 0 1.7310 2.9582 -0.0088 H 0 0 0 0 0 0 2.0907 1.4606 0.8495 H 0 0 0 0 0 0 -0.7089 3.1713 1.1518 H 0 0 0 0 0 0 -1.6504 1.7174 1.2297 H 0 0 0 0 0 0 -2.0743 0.3816 3.7602 H 0 0 0 0 0 0 -3.5259 1.0973 5.5864 H 0 0 0 0 0 0 -1.3666 4.8217 5.8776 H 0 0 0 0 0 0 0.1137 4.1161 4.0396 H 0 0 0 0 0 0 -5.1028 2.4509 6.6950 H 0 0 0 0 0 0 -3.9299 1.7556 7.8401 H 0 0 0 0 0 0 -4.8345 3.2042 8.2618 H 0 0 0 0 0 0 0.5041 0.1564 3.5540 H 0 0 0 0 0 0 0.0966 1.5679 0.0337 N 0 3 2 0 0 0 -0.3079 2.1094 -0.7179 H 0 0 0 0 0 0 2.4256 0.0175 -3.0516 N 0 3 0 0 0 0 2.3026 -0.6434 -3.8142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 11 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 50 2 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 48 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03972716 > 15_R_25_14_17_16 > 48_R_14_13_12_49 > 106.471 > 4.56296e-05 > 1 > 15_R_25_14_17_16 > 48_R_14_13_12_49 > 15_R_25_14_17_16 > 48_R_14_13_12_49 > ZINC03972716-3003 $$$$ ZINC03972722 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.1827 3.5290 0.6280 C 0 0 0 0 0 0 -1.4066 3.0653 -0.0031 N 0 0 0 0 0 0 -2.6069 3.7641 -0.0997 C 0 0 0 0 0 0 -3.4896 2.9355 -0.7212 C 0 0 0 0 0 0 -2.8761 1.7408 -1.0359 N 0 0 0 0 0 0 -1.6171 1.8708 -0.6107 C 0 0 0 0 0 0 -0.6451 0.7923 -0.7462 C 0 0 0 0 0 0 -0.8105 -0.5380 -0.4594 C 0 0 0 0 0 0 0.3523 -1.3168 -0.7371 C 0 0 0 0 0 0 1.3835 -0.5697 -1.2452 C 0 0 0 0 0 0 0.9421 1.1094 -1.4045 S 0 0 0 0 0 0 -4.8985 3.3089 -1.0271 C 0 0 0 0 0 0 -5.2971 4.5219 -0.1522 C 0 0 0 0 0 0 -2.9274 5.1351 0.3939 C 0 0 0 0 0 0 -4.7059 6.8844 0.3987 C 0 0 0 0 0 0 -3.9470 8.0384 -0.2788 C 0 0 2 0 0 0 -2.9038 8.0514 0.0430 H 0 0 0 0 0 0 -4.5551 9.3852 0.0636 C 0 0 0 0 0 0 -5.6686 9.8779 -0.6519 C 0 0 0 0 0 0 -6.2334 11.1256 -0.3215 C 0 0 0 0 0 0 -5.6920 11.9008 0.7330 C 0 0 0 0 0 0 -4.5821 11.4017 1.4414 C 0 0 0 0 0 0 -4.0145 10.1560 1.1134 C 0 0 0 0 0 0 -6.1782 13.1271 1.1259 O 0 0 0 0 0 0 -7.2740 13.6792 0.4099 C 0 0 0 0 0 0 -3.9623 7.7622 -1.6656 O 0 0 0 0 0 0 0.4950 3.9238 -0.1295 H 0 0 0 0 0 0 -0.3950 4.3059 1.3613 H 0 0 0 0 0 0 0.3074 2.7009 1.1424 H 0 0 0 0 0 0 -1.7203 -0.9693 -0.0674 H 0 0 0 0 0 0 0.3870 -2.3835 -0.5633 H 0 0 0 0 0 0 2.3668 -0.9039 -1.5479 H 0 0 0 0 0 0 -4.9931 3.5549 -2.0857 H 0 0 0 0 0 0 -5.5706 2.4688 -0.8449 H 0 0 0 0 0 0 -6.2512 4.9120 -0.5100 H 0 0 0 0 0 0 -5.4585 4.1927 0.8761 H 0 0 0 0 0 0 -2.9611 5.1218 1.4846 H 0 0 0 0 0 0 -2.1372 5.8273 0.1010 H 0 0 0 0 0 0 -5.7691 7.0095 0.1851 H 0 0 0 0 0 0 -4.6054 6.9200 1.4850 H 0 0 0 0 0 0 -6.1022 9.3070 -1.4609 H 0 0 0 0 0 0 -7.0833 11.4698 -0.8919 H 0 0 0 0 0 0 -4.1633 11.9908 2.2455 H 0 0 0 0 0 0 -3.1605 9.8095 1.6776 H 0 0 0 0 0 0 -7.5249 14.6527 0.8313 H 0 0 0 0 0 0 -7.0285 13.8298 -0.6422 H 0 0 0 0 0 0 -8.1605 13.0486 0.4885 H 0 0 0 0 0 0 -3.6510 8.5388 -2.1224 H 0 0 0 0 0 0 -4.2440 5.5878 -0.1528 N 0 3 2 0 0 0 -4.0795 5.8354 -1.1264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 49 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03972722 > 16_S_26_15_18_17 > 49_R_15_14_13_50 > 23.7943 > 6.90668e-05 > 1 > 16_S_26_15_18_17 > 49_R_15_14_13_50 > 16_S_26_15_18_17 > 49_R_15_14_13_50 > ZINC03972722-3004 $$$$ ZINC03972722 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.2613 3.3023 0.6905 C 0 0 0 0 0 0 -1.5194 2.9744 0.0029 N 0 0 0 0 0 0 -2.6799 3.7076 -0.0796 C 0 0 0 0 0 0 -3.5670 2.9707 -0.8218 C 0 0 0 0 0 0 -1.6955 1.8407 -0.6906 C 0 0 0 0 0 0 -0.7166 0.7814 -0.8633 C 0 0 0 0 0 0 -0.4006 -0.2583 -0.0263 C 0 0 0 0 0 0 0.6303 -1.0924 -0.5522 C 0 0 0 0 0 0 1.0822 -0.6712 -1.7761 C 0 0 0 0 0 0 0.2548 0.7657 -2.3110 S 0 0 0 0 0 0 -4.9443 3.4238 -1.1686 C 0 0 0 0 0 0 -5.3344 4.5954 -0.2180 C 0 0 0 0 0 0 -2.9594 5.0519 0.5207 C 0 0 0 0 0 0 -4.6627 6.8842 0.5718 C 0 0 0 0 0 0 -3.8886 8.0314 -0.1018 C 0 0 2 0 0 0 -2.8621 8.0724 0.2699 H 0 0 0 0 0 0 -4.5314 9.3766 0.1676 C 0 0 0 0 0 0 -5.5778 9.8583 -0.6507 C 0 0 0 0 0 0 -6.1754 11.1058 -0.3824 C 0 0 0 0 0 0 -5.7359 11.8908 0.7111 C 0 0 0 0 0 0 -4.6932 11.4029 1.5213 C 0 0 0 0 0 0 -4.0918 10.1585 1.2560 C 0 0 0 0 0 0 -6.2611 13.1163 1.0503 O 0 0 0 0 0 0 -7.2718 13.6737 0.2215 C 0 0 0 0 0 0 -3.8296 7.6944 -1.4779 O 0 0 0 0 0 0 0.5446 3.3755 -0.0428 H 0 0 0 0 0 0 -0.3446 4.2471 1.2266 H 0 0 0 0 0 0 -0.0188 2.5116 1.4034 H 0 0 0 0 0 0 -0.8586 -0.4530 0.9332 H 0 0 0 0 0 0 1.0033 -1.9595 -0.0224 H 0 0 0 0 0 0 1.8561 -1.1164 -2.3914 H 0 0 0 0 0 0 -4.9584 3.7496 -2.2106 H 0 0 0 0 0 0 -5.6505 2.5959 -1.0790 H 0 0 0 0 0 0 -6.2396 5.0687 -0.6063 H 0 0 0 0 0 0 -5.5993 4.1959 0.7641 H 0 0 0 0 0 0 -3.0298 4.9405 1.6053 H 0 0 0 0 0 0 -2.1224 5.7225 0.3138 H 0 0 0 0 0 0 -5.7269 7.0408 0.3825 H 0 0 0 0 0 0 -4.5418 6.8936 1.6571 H 0 0 0 0 0 0 -5.9378 9.2859 -1.4935 H 0 0 0 0 0 0 -6.9713 11.4455 -1.0290 H 0 0 0 0 0 0 -4.3524 12.0025 2.3546 H 0 0 0 0 0 0 -3.2897 9.8268 1.8998 H 0 0 0 0 0 0 -7.5562 14.6517 0.6100 H 0 0 0 0 0 0 -6.9173 13.8165 -0.8002 H 0 0 0 0 0 0 -8.1675 13.0514 0.2108 H 0 0 0 0 0 0 -3.5535 8.4803 -1.9510 H 0 0 0 0 0 0 -4.2326 5.6041 -0.0442 N 0 3 2 0 0 0 -4.0045 5.9758 -0.9716 H 0 0 0 0 0 0 -2.9280 1.8102 -1.1948 N 0 3 0 0 0 0 -3.2833 1.0448 -1.7617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 11 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 50 2 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 48 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03972722 > 15_S_25_14_17_16 > 48_R_14_13_12_49 > 99.673 > 7.50593e-05 > 1 > 15_S_25_14_17_16 > 48_R_14_13_12_49 > 15_S_25_14_17_16 > 48_R_14_13_12_49 > ZINC03972722-3005 $$$$ ZINC03973105 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 11.9031 3.3307 0.8830 C 0 0 0 0 0 0 10.9421 4.2088 0.3428 C 0 0 0 0 0 0 9.9055 3.7119 -0.4712 C 0 0 0 0 0 0 9.8435 2.3313 -0.7568 C 0 0 0 0 0 0 10.8030 1.4535 -0.2148 C 0 0 0 0 0 0 11.8368 1.9463 0.6107 C 0 0 0 0 0 0 12.8268 1.0268 1.1665 C 0 0 0 0 0 0 12.8701 -0.3017 1.0633 N 0 0 0 0 0 0 14.0042 -0.6873 1.7634 C 0 0 0 0 0 0 14.5931 0.4415 2.2682 C 0 0 0 0 0 0 13.8560 1.5353 1.9000 O 0 0 0 0 0 0 8.9802 4.5823 -0.9872 O 0 0 0 0 0 0 7.6627 4.3606 -0.6819 C 0 0 0 0 0 0 6.7349 4.1746 -1.7226 C 0 0 0 0 0 0 5.3769 3.9482 -1.4286 C 0 0 0 0 0 0 4.9244 3.9079 -0.0937 C 0 0 0 0 0 0 5.8612 4.1083 0.9523 C 0 0 0 0 0 0 7.2194 4.3348 0.6561 C 0 0 0 0 0 0 3.5806 3.6723 0.1000 O 0 0 0 0 0 0 3.0957 3.6027 1.4330 C 0 0 0 0 0 0 1.5955 3.2923 1.3278 C 0 0 0 0 0 0 -0.0717 1.9653 0.0188 C 0 0 0 0 0 0 -0.4217 0.4794 0.1742 C 0 0 0 0 0 0 0.9276 -0.2246 0.2840 C 0 0 0 0 0 0 1.8014 0.8164 0.9779 C 0 0 0 0 0 0 12.6940 3.7231 1.5061 H 0 0 0 0 0 0 11.0007 5.2671 0.5519 H 0 0 0 0 0 0 9.0616 1.9444 -1.3932 H 0 0 0 0 0 0 10.7531 0.3963 -0.4350 H 0 0 0 0 0 0 14.3007 -1.7234 1.8470 H 0 0 0 0 0 0 15.4764 0.6226 2.8636 H 0 0 0 0 0 0 7.0713 4.2068 -2.7491 H 0 0 0 0 0 0 4.6811 3.8093 -2.2429 H 0 0 0 0 0 0 5.5784 4.1000 1.9935 H 0 0 0 0 0 0 7.9290 4.4894 1.4566 H 0 0 0 0 0 0 3.2492 4.5495 1.9540 H 0 0 0 0 0 0 3.6106 2.8190 1.9916 H 0 0 0 0 0 0 1.0974 4.1650 0.9012 H 0 0 0 0 0 0 1.1619 3.1378 2.3173 H 0 0 0 0 0 0 -0.1618 2.2788 -1.0228 H 0 0 0 0 0 0 -0.7575 2.5817 0.6038 H 0 0 0 0 0 0 -0.9901 0.3284 1.0940 H 0 0 0 0 0 0 -1.0296 0.0995 -0.6490 H 0 0 0 0 0 0 0.8711 -1.1663 0.8331 H 0 0 0 0 0 0 1.3184 -0.4446 -0.7113 H 0 0 0 0 0 0 1.6337 0.7668 2.0559 H 0 0 0 0 0 0 2.8649 0.6511 0.7960 H 0 0 0 0 0 0 1.3411 2.1216 0.4492 N 0 3 0 0 0 0 1.8764 2.2910 -0.3956 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03973105 > 66.4584 > 0.00010072 > 1 > ZINC03973105-3006 $$$$ ZINC03973112 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 11.7729 3.3446 1.0354 C 0 0 0 0 0 0 10.8119 4.1880 0.4437 C 0 0 0 0 0 0 9.9108 3.6748 -0.5097 C 0 0 0 0 0 0 9.9845 2.3164 -0.8825 C 0 0 0 0 0 0 10.9475 1.4721 -0.2942 C 0 0 0 0 0 0 11.8450 1.9812 0.6696 C 0 0 0 0 0 0 12.8521 1.0802 1.2799 C 0 0 0 0 0 0 13.6529 1.4452 2.1883 N 0 0 0 0 0 0 14.4895 0.3340 2.5418 C 0 0 0 0 0 0 14.0365 -0.8103 1.6371 C 0 0 0 0 0 0 12.9860 -0.2231 0.8989 O 0 0 0 0 0 0 8.9808 4.5058 -1.0768 O 0 0 0 0 0 0 7.6654 4.2818 -0.7657 C 0 0 0 0 0 0 6.7444 4.0346 -1.7998 C 0 0 0 0 0 0 5.3860 3.8155 -1.5014 C 0 0 0 0 0 0 4.9259 3.8448 -0.1688 C 0 0 0 0 0 0 5.8565 4.1018 0.8702 C 0 0 0 0 0 0 7.2148 4.3205 0.5696 C 0 0 0 0 0 0 3.5813 3.6178 0.0299 O 0 0 0 0 0 0 3.0819 3.6614 1.3588 C 0 0 0 0 0 0 1.5763 3.3763 1.2608 C 0 0 0 0 0 0 -0.1076 1.9918 0.0358 C 0 0 0 0 0 0 -0.4936 0.5300 0.2986 C 0 0 0 0 0 0 0.8379 -0.1935 0.4772 C 0 0 0 0 0 0 1.7284 0.8773 1.1010 C 0 0 0 0 0 0 12.4605 3.7470 1.7664 H 0 0 0 0 0 0 10.7672 5.2310 0.7212 H 0 0 0 0 0 0 9.3044 1.9233 -1.6235 H 0 0 0 0 0 0 10.9985 0.4333 -0.5878 H 0 0 0 0 0 0 14.3651 0.0792 3.5954 H 0 0 0 0 0 0 15.5410 0.5757 2.3785 H 0 0 0 0 0 0 13.6743 -1.6656 2.2086 H 0 0 0 0 0 0 14.8327 -1.1425 0.9698 H 0 0 0 0 0 0 7.0858 4.0172 -2.8250 H 0 0 0 0 0 0 4.6954 3.6310 -2.3110 H 0 0 0 0 0 0 5.5689 4.1449 1.9093 H 0 0 0 0 0 0 7.9184 4.5214 1.3652 H 0 0 0 0 0 0 3.2505 4.6419 1.8079 H 0 0 0 0 0 0 3.5747 2.9123 1.9810 H 0 0 0 0 0 0 1.1019 4.2249 0.7644 H 0 0 0 0 0 0 1.1301 3.3063 2.2544 H 0 0 0 0 0 0 -0.1799 2.2275 -1.0275 H 0 0 0 0 0 0 -0.7850 2.6658 0.5644 H 0 0 0 0 0 0 -1.0747 0.4618 1.2204 H 0 0 0 0 0 0 -1.1017 0.1027 -0.5008 H 0 0 0 0 0 0 0.7540 -1.0895 1.0950 H 0 0 0 0 0 0 1.2335 -0.4969 -0.4940 H 0 0 0 0 0 0 1.5487 0.9131 2.1776 H 0 0 0 0 0 0 2.7896 0.6751 0.9447 H 0 0 0 0 0 0 1.3039 2.1486 0.4699 N 0 3 0 0 0 0 1.8516 2.2420 -0.3787 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03973112 > 69.2159 > 5.93644e-05 > 1 > ZINC03973112-3007 $$$$ ZINC03973339 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.5119 5.2783 -2.8192 C 0 0 0 0 0 0 6.5029 5.3946 -1.6683 C 0 0 2 0 0 0 6.9388 4.9867 -0.7543 H 0 0 0 0 0 0 5.1977 4.6363 -1.9766 C 0 0 0 0 0 0 3.3588 6.0821 -1.0577 C 0 0 0 0 0 0 1.8857 5.6710 -0.8795 C 0 0 0 0 0 0 1.9536 4.3412 -0.1047 C 0 0 2 0 0 0 3.1981 3.7355 -0.7664 C 0 0 2 0 0 0 2.9385 3.4167 -1.7766 H 0 0 0 0 0 0 3.6970 2.5039 -0.0180 C 0 0 0 0 0 0 2.5620 1.5232 0.2478 C 0 0 0 0 0 0 1.1886 1.9061 0.1445 C 0 0 0 0 0 0 0.2014 0.9203 0.3889 C 0 0 0 0 0 0 0.5532 -0.3927 0.7483 C 0 0 0 0 0 0 1.9047 -0.7518 0.8692 C 0 0 0 0 0 0 2.9053 0.2033 0.6190 C 0 0 0 0 0 0 4.2181 -0.1501 0.7389 O 0 0 0 0 0 0 0.7431 3.3390 -0.2435 C 0 0 0 0 0 0 -0.4393 3.8149 0.6402 C 0 0 0 0 0 0 0.1867 3.2613 -1.6888 C 0 0 0 0 0 0 2.2207 4.6731 1.3978 C 0 0 0 0 0 0 6.1215 6.7436 -1.4612 O 0 0 0 0 0 0 7.0985 7.5775 -0.8502 C 0 0 0 0 0 0 6.4785 8.8905 -0.4179 C 0 0 0 0 0 0 5.6134 9.5812 -1.2928 C 0 0 0 0 0 0 5.0328 10.8022 -0.8976 C 0 0 0 0 0 0 5.3189 11.3388 0.3724 C 0 0 0 0 0 0 6.1888 10.6570 1.2451 C 0 0 0 0 0 0 6.7703 9.4361 0.8503 C 0 0 0 0 0 0 7.7423 4.2348 -3.0367 H 0 0 0 0 0 0 7.1257 5.7304 -3.7334 H 0 0 0 0 0 0 8.4556 5.7691 -2.5813 H 0 0 0 0 0 0 5.4392 3.5755 -2.0570 H 0 0 0 0 0 0 4.7968 4.9255 -2.9498 H 0 0 0 0 0 0 3.5046 6.5827 -2.0168 H 0 0 0 0 0 0 3.6585 6.7907 -0.2834 H 0 0 0 0 0 0 1.4583 5.5443 -1.8730 H 0 0 0 0 0 0 1.2928 6.4357 -0.3751 H 0 0 0 0 0 0 4.1522 2.7643 0.9379 H 0 0 0 0 0 0 4.4686 2.0035 -0.6042 H 0 0 0 0 0 0 -0.8493 1.1525 0.3003 H 0 0 0 0 0 0 -0.2182 -1.1268 0.9332 H 0 0 0 0 0 0 2.1580 -1.7636 1.1510 H 0 0 0 0 0 0 4.3356 -1.0496 1.0106 H 0 0 0 0 0 0 -0.6678 4.8668 0.4662 H 0 0 0 0 0 0 -1.3601 3.2686 0.4365 H 0 0 0 0 0 0 -0.2374 3.6893 1.7044 H 0 0 0 0 0 0 0.9279 2.9449 -2.4205 H 0 0 0 0 0 0 -0.6246 2.5350 -1.7554 H 0 0 0 0 0 0 -0.2419 4.2057 -2.0230 H 0 0 0 0 0 0 3.1690 5.1802 1.5706 H 0 0 0 0 0 0 1.4507 5.3284 1.8071 H 0 0 0 0 0 0 2.2259 3.7761 2.0194 H 0 0 0 0 0 0 7.5315 7.0820 0.0205 H 0 0 0 0 0 0 7.9119 7.7882 -1.5454 H 0 0 0 0 0 0 5.3990 9.1800 -2.2728 H 0 0 0 0 0 0 4.3751 11.3342 -1.5705 H 0 0 0 0 0 0 4.8791 12.2794 0.6740 H 0 0 0 0 0 0 6.4151 11.0767 2.2154 H 0 0 0 0 0 0 7.4427 8.9280 1.5265 H 0 0 0 0 0 0 4.1709 4.8403 -0.9162 N 0 3 1 0 0 0 4.6497 4.9219 -0.0303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 61 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 61 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 61 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03973339 > 2_R_22_4_1_3 > 7_S_8_18_6_21 > 8_S_61_7_10_9 > 61_R_8_4_5_62 > 52.5295 > 0.000111323 > 1 > 2_R_22_4_1_3 > 7_S_8_18_6_21 > 8_S_61_7_10_9 > 61_R_8_4_5_62 > 2_R_22_4_1_3 > 7_S_8_18_6_21 > 8_S_61_7_10_9 > 61_R_8_4_5_62 > ZINC03973339-3008 $$$$ ZINC03973559 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -9.2147 0.1078 -0.3269 C 0 0 0 0 0 0 -9.0068 -1.1742 0.5056 C 0 0 1 0 0 0 -9.6430 -1.0706 1.3845 H 0 0 0 0 0 0 -9.6220 -2.3929 -0.2057 C 0 0 0 0 0 0 -9.6407 -3.6126 0.7223 C 0 0 0 0 0 0 -8.3348 -3.7807 1.4700 C 0 0 0 0 0 0 -7.3813 -2.8339 1.5794 C 0 0 0 0 0 0 -7.5178 -1.4226 0.9745 C 0 0 2 0 0 0 -7.0617 -0.3216 2.0152 C 0 0 2 0 0 0 -6.8173 0.6002 1.4869 H 0 0 0 0 0 0 -5.9085 -0.6753 3.0063 C 0 0 1 0 0 0 -6.1403 -0.1526 3.9396 H 0 0 0 0 0 0 -5.8129 -2.1427 3.4353 C 0 0 1 0 0 0 -6.5024 -2.3378 4.2581 H 0 0 0 0 0 0 -6.0755 -3.1340 2.2987 C 0 0 0 0 0 0 -4.4689 -2.2636 3.8795 O 0 0 0 0 0 0 -3.6804 -1.2522 3.5250 C 0 0 0 0 0 0 -2.4605 -1.1753 3.6532 O 0 0 0 0 0 0 -4.4677 -0.1956 2.7642 C 0 0 1 0 0 0 -4.3428 0.7643 3.2675 H 0 0 0 0 0 0 -3.9185 -0.0815 1.3261 C 0 0 0 0 0 0 -1.8675 0.5359 0.0184 C 0 0 0 0 0 0 -0.8848 1.6868 0.0530 C 0 0 0 0 0 0 0.3334 1.6383 -0.6434 C 0 0 0 0 0 0 1.1998 2.7427 -0.5532 C 0 0 0 0 0 0 0.8073 3.8382 0.2335 C 0 0 0 0 0 0 -0.4270 3.7934 0.8999 C 0 0 0 0 0 0 -1.2628 2.7317 0.8236 N 0 0 0 0 0 0 -8.1287 0.0385 2.8670 O 0 0 0 0 0 0 -6.6075 -1.3634 -0.2781 C 0 0 0 0 0 0 -10.2776 0.2900 -0.4922 H 0 0 0 0 0 0 -8.8152 0.9917 0.1693 H 0 0 0 0 0 0 -8.7529 0.0352 -1.3117 H 0 0 0 0 0 0 -9.0804 -2.6306 -1.1205 H 0 0 0 0 0 0 -10.6441 -2.1743 -0.5194 H 0 0 0 0 0 0 -9.8452 -4.5148 0.1442 H 0 0 0 0 0 0 -10.4427 -3.5217 1.4563 H 0 0 0 0 0 0 -8.1888 -4.7486 1.9296 H 0 0 0 0 0 0 -5.2590 -3.1275 1.5791 H 0 0 0 0 0 0 -6.0951 -4.1453 2.7080 H 0 0 0 0 0 0 -4.5808 0.5176 0.7008 H 0 0 0 0 0 0 -3.8379 -1.0730 0.8808 H 0 0 0 0 0 0 -2.5668 0.7097 -0.8010 H 0 0 0 0 0 0 -1.3620 -0.4147 -0.1591 H 0 0 0 0 0 0 0.6145 0.7850 -1.2459 H 0 0 0 0 0 0 2.1456 2.7506 -1.0767 H 0 0 0 0 0 0 1.4461 4.7059 0.3252 H 0 0 0 0 0 0 -0.7510 4.6214 1.5133 H 0 0 0 0 0 0 -8.9071 0.1860 2.3457 H 0 0 0 0 0 0 -6.9909 -1.9884 -1.0834 H 0 0 0 0 0 0 -6.5207 -0.3529 -0.6767 H 0 0 0 0 0 0 -5.6069 -1.7333 -0.0940 H 0 0 0 0 0 0 -2.5643 0.5211 1.3150 N 0 3 0 0 0 0 -1.9665 0.0697 1.9993 H 0 0 0 0 0 0 -2.5756 1.5130 1.5505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03973559 > 2_S_8_4_1_3 > 8_R_9_7_2_30 > 9_S_29_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > -15.9827 > 8.17131e-05 > 1 > 2_S_8_4_1_3 > 8_R_9_7_2_30 > 9_S_29_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > 2_S_8_4_1_3 > 8_R_9_7_2_30 > 9_S_29_8_11_10 > 11_R_9_13_19_12 > 13_R_16_11_15_14 > 19_R_17_21_11_20 > ZINC03973559-3009 $$$$ ZINC03973705 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.6877 0.4126 -2.5516 C 0 0 0 0 0 0 0.1987 0.2696 -2.8135 C 0 0 0 0 0 0 -0.7015 0.8857 -2.1162 N 0 0 0 0 0 0 -0.3759 1.6807 -1.0605 N 0 0 0 0 0 0 -0.2237 0.9507 0.2081 C 0 0 0 0 0 0 -1.4839 1.0370 1.0893 C 0 0 0 0 0 0 -1.9837 2.4109 1.1885 N 0 0 0 0 0 0 -2.3133 2.9766 -0.1236 C 0 0 0 0 0 0 -1.0976 2.9588 -1.0730 C 0 0 0 0 0 0 -1.9283 3.1528 2.3207 C 0 0 0 0 0 0 -2.8920 4.1574 2.5673 C 0 0 0 0 0 0 -2.8399 4.9335 3.7417 C 0 0 0 0 0 0 -1.8201 4.7158 4.6865 C 0 0 0 0 0 0 -0.8548 3.7188 4.4537 C 0 0 0 0 0 0 -0.9099 2.9424 3.2796 C 0 0 0 0 0 0 -0.2545 -0.6130 -3.9217 C 0 0 0 0 0 0 -1.6343 -0.8320 -4.1612 C 0 0 0 0 0 0 -2.0670 -1.6700 -5.2074 C 0 0 0 0 0 0 -1.1319 -2.3169 -6.0370 C 0 0 0 0 0 0 0.2456 -2.0957 -5.8184 C 0 0 0 0 0 0 0.6775 -1.2591 -4.7705 C 0 0 0 0 0 0 -1.5919 -3.1081 -7.0631 O 0 0 0 0 0 0 -1.2139 -4.4005 -7.1687 C 0 0 0 0 0 0 -0.4659 -5.0123 -6.4066 O 0 0 0 0 0 0 -1.8284 -5.0822 -8.3810 C 0 0 0 0 0 0 2.1281 -0.5566 -2.3189 H 0 0 0 0 0 0 2.1918 0.8137 -3.4305 H 0 0 0 0 0 0 1.9345 1.0780 -1.7260 H 0 0 0 0 0 0 0.0338 -0.0928 0.0216 H 0 0 0 0 0 0 0.6206 1.3880 0.7410 H 0 0 0 0 0 0 -2.2693 0.4284 0.6387 H 0 0 0 0 0 0 -1.3009 0.5995 2.0708 H 0 0 0 0 0 0 -2.6887 3.9965 -0.0490 H 0 0 0 0 0 0 -3.1183 2.3828 -0.5586 H 0 0 0 0 0 0 -0.3946 3.7330 -0.7649 H 0 0 0 0 0 0 -1.4049 3.2100 -2.0894 H 0 0 0 0 0 0 -3.6950 4.3296 1.8670 H 0 0 0 0 0 0 -3.5869 5.6933 3.9177 H 0 0 0 0 0 0 -1.7792 5.3110 5.5875 H 0 0 0 0 0 0 -0.0680 3.5497 5.1738 H 0 0 0 0 0 0 -0.1476 2.1960 3.1179 H 0 0 0 0 0 0 -2.3805 -0.3573 -3.5403 H 0 0 0 0 0 0 -3.1243 -1.8182 -5.3702 H 0 0 0 0 0 0 0.9778 -2.5760 -6.4512 H 0 0 0 0 0 0 1.7399 -1.1276 -4.6362 H 0 0 0 0 0 0 -1.5393 -4.5611 -9.2931 H 0 0 0 0 0 0 -1.4874 -6.1152 -8.4466 H 0 0 0 0 0 0 -2.9152 -5.0785 -8.3038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03973705 > 33.1576 > 9.40527e-05 > 1 > ZINC03973705-3010 $$$$ ZINC03973804 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.1631 7.9424 -3.0482 C 0 0 0 0 0 0 6.7257 8.4068 -2.9252 C 0 0 0 0 0 0 5.6982 7.7081 -3.5897 C 0 0 0 0 0 0 4.3639 8.1436 -3.4840 C 0 0 0 0 0 0 4.0491 9.2805 -2.7084 C 0 0 0 0 0 0 5.0812 9.9864 -2.0526 C 0 0 0 0 0 0 6.4148 9.5487 -2.1606 C 0 0 0 0 0 0 2.6108 9.7393 -2.5706 C 0 0 0 0 0 0 0.8198 10.1099 -0.9128 C 0 0 0 0 0 0 0.3349 9.7955 0.5128 C 0 0 0 0 0 0 0.2885 8.3565 0.7700 N 0 0 0 0 0 0 1.3951 7.5032 0.3138 C 0 0 0 0 0 0 1.8638 7.8742 -1.1037 C 0 0 0 0 0 0 -0.9499 7.8333 0.5575 N 0 0 0 0 0 0 -1.4223 6.9045 1.3268 C 0 0 0 0 0 0 -0.7619 6.3659 2.5435 C 0 0 0 0 0 0 -0.4217 4.9841 2.6379 C 0 0 0 0 0 0 -0.6827 4.0628 1.5887 C 0 0 0 0 0 0 -0.3278 2.7059 1.7120 C 0 0 0 0 0 0 0.2955 2.2431 2.8834 C 0 0 0 0 0 0 0.5638 3.1390 3.9330 C 0 0 0 0 0 0 0.2104 4.4992 3.8159 C 0 0 0 0 0 0 0.4916 5.3708 4.8846 C 0 0 0 0 0 0 0.1475 6.7285 4.7960 C 0 0 0 0 0 0 -0.4761 7.2268 3.6397 C 0 0 0 0 0 0 -0.7973 8.5559 3.6142 O 0 0 0 0 0 0 8.6415 8.4187 -3.9046 H 0 0 0 0 0 0 8.7348 8.1938 -2.1542 H 0 0 0 0 0 0 8.2159 6.8617 -3.1853 H 0 0 0 0 0 0 5.9347 6.8390 -4.1889 H 0 0 0 0 0 0 3.5939 7.5952 -4.0089 H 0 0 0 0 0 0 4.8718 10.8725 -1.4700 H 0 0 0 0 0 0 7.2034 10.0960 -1.6618 H 0 0 0 0 0 0 2.0000 9.3399 -3.3828 H 0 0 0 0 0 0 2.5978 10.8255 -2.6802 H 0 0 0 0 0 0 0.0321 9.8575 -1.6256 H 0 0 0 0 0 0 0.9945 11.1832 -1.0038 H 0 0 0 0 0 0 -0.6466 10.2418 0.6883 H 0 0 0 0 0 0 1.0053 10.2444 1.2477 H 0 0 0 0 0 0 2.2169 7.6166 1.0228 H 0 0 0 0 0 0 1.1138 6.4490 0.3499 H 0 0 0 0 0 0 1.1243 7.5304 -1.8294 H 0 0 0 0 0 0 2.7873 7.3349 -1.3174 H 0 0 0 0 0 0 -2.3862 6.4672 1.0634 H 0 0 0 0 0 0 -1.1627 4.3684 0.6715 H 0 0 0 0 0 0 -0.5391 2.0148 0.9081 H 0 0 0 0 0 0 0.5637 1.2003 2.9803 H 0 0 0 0 0 0 1.0399 2.7727 4.8317 H 0 0 0 0 0 0 0.9664 5.0019 5.7827 H 0 0 0 0 0 0 0.3567 7.3901 5.6246 H 0 0 0 0 0 0 -1.2320 8.7906 2.8066 H 0 0 0 0 0 0 2.0512 9.3460 -1.2538 N 0 3 0 0 0 0 2.7503 9.6070 -0.5729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03973804 > 62.8618 > 9.91574e-05 > 1 > ZINC03973804-3011 $$$$ ZINC03973805 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -11.3200 8.8421 1.2395 C 0 0 0 0 0 0 -9.8317 9.1238 1.2903 C 0 0 0 0 0 0 -9.0325 8.5227 2.2829 C 0 0 0 0 0 0 -7.6519 8.7912 2.3379 C 0 0 0 0 0 0 -7.0614 9.6611 1.3956 C 0 0 0 0 0 0 -7.8655 10.2718 0.4087 C 0 0 0 0 0 0 -9.2461 10.0018 0.3567 C 0 0 0 0 0 0 -5.5707 9.9343 1.4349 C 0 0 0 0 0 0 -3.5002 9.7035 0.1116 C 0 0 0 0 0 0 -2.8176 8.9687 -1.0568 C 0 0 0 0 0 0 -2.9058 7.5159 -0.9116 N 0 0 0 0 0 0 -4.1931 6.9233 -0.5303 C 0 0 0 0 0 0 -4.8572 7.6927 0.6267 C 0 0 0 0 0 0 -1.8628 7.0188 -0.2049 N 0 0 0 0 0 0 -1.2854 5.9488 -0.6422 C 0 0 0 0 0 0 -0.1427 5.2889 0.0516 C 0 0 0 0 0 0 0.1486 3.9041 -0.1667 C 0 0 0 0 0 0 -0.6378 3.0709 -1.0102 C 0 0 0 0 0 0 -0.3173 1.7133 -1.2015 C 0 0 0 0 0 0 0.7939 1.1516 -0.5526 C 0 0 0 0 0 0 1.5815 1.9500 0.2930 C 0 0 0 0 0 0 1.2645 3.3102 0.4892 C 0 0 0 0 0 0 2.0759 4.0680 1.3518 C 0 0 0 0 0 0 1.7894 5.4209 1.5766 C 0 0 0 0 0 0 0.6965 6.0293 0.9382 C 0 0 0 0 0 0 0.4896 7.3547 1.1981 O 0 0 0 0 0 0 -11.8611 9.5604 1.8563 H 0 0 0 0 0 0 -11.6989 8.9143 0.2195 H 0 0 0 0 0 0 -11.5424 7.8401 1.6082 H 0 0 0 0 0 0 -9.4809 7.8593 3.0104 H 0 0 0 0 0 0 -7.0609 8.3241 3.1137 H 0 0 0 0 0 0 -7.4441 10.9594 -0.3111 H 0 0 0 0 0 0 -9.8601 10.4771 -0.3966 H 0 0 0 0 0 0 -5.1629 9.7030 2.4210 H 0 0 0 0 0 0 -5.4261 11.0060 1.2852 H 0 0 0 0 0 0 -2.8890 9.5979 1.0104 H 0 0 0 0 0 0 -3.5469 10.7706 -0.1123 H 0 0 0 0 0 0 -1.7722 9.2739 -1.1451 H 0 0 0 0 0 0 -3.2906 9.2410 -2.0017 H 0 0 0 0 0 0 -4.8409 6.9338 -1.4083 H 0 0 0 0 0 0 -4.0664 5.8720 -0.2628 H 0 0 0 0 0 0 -4.3184 7.4849 1.5533 H 0 0 0 0 0 0 -5.8707 7.3133 0.7623 H 0 0 0 0 0 0 -1.6441 5.5084 -1.5725 H 0 0 0 0 0 0 -1.5089 3.4325 -1.5312 H 0 0 0 0 0 0 -0.9265 1.0983 -1.8487 H 0 0 0 0 0 0 1.0412 0.1096 -0.6997 H 0 0 0 0 0 0 2.4327 1.5089 0.7923 H 0 0 0 0 0 0 2.9228 3.6161 1.8482 H 0 0 0 0 0 0 2.4175 5.9980 2.2402 H 0 0 0 0 0 0 -0.2877 7.6356 0.7316 H 0 0 0 0 0 0 -4.8622 9.1647 0.3821 N 0 3 0 0 0 0 -5.4002 9.3038 -0.4614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03973805 > 60.48 > 4.95302e-05 > 1 > ZINC03973805-3012 $$$$ ZINC03974501 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 0.4892 3.5474 2.6680 C 0 0 0 0 0 0 1.2440 4.0930 1.6086 C 0 0 0 0 0 0 1.6176 3.2849 0.5158 C 0 0 0 0 0 0 1.2261 1.9313 0.5008 C 0 0 0 0 0 0 0.4682 1.3640 1.5630 C 0 0 0 0 0 0 0.1040 2.1903 2.6449 C 0 0 0 0 0 0 0.2069 0.0331 1.3213 N 0 0 0 0 0 0 0.7804 -0.1921 0.1405 C 0 0 0 0 0 0 1.4147 0.8845 -0.3996 N 0 0 0 0 0 0 2.1486 0.9592 -1.6531 C 0 0 0 0 0 0 1.1890 1.1597 -2.8412 C 0 0 0 0 0 0 2.7354 2.2489 -4.4565 C 0 0 0 0 0 0 3.5095 2.0561 -5.7727 C 0 0 0 0 0 0 2.5571 1.7621 -6.9391 C 0 0 0 0 0 0 1.6571 0.5673 -6.5980 C 0 0 0 0 0 0 0.9194 0.7908 -5.2661 C 0 0 0 0 0 0 0.8629 -1.3395 -0.5830 N 0 0 0 0 0 0 -0.0083 -2.2743 -0.5255 C 0 0 0 0 0 0 -1.3845 -2.2819 0.0324 C 0 0 0 0 0 0 -1.8579 -3.4524 0.6852 C 0 0 0 0 0 0 -3.1717 -3.5205 1.2041 C 0 0 0 0 0 0 -3.9969 -2.3977 1.0436 C 0 0 0 0 0 0 -3.5537 -1.2626 0.4003 C 0 0 0 0 0 0 -2.2552 -1.1717 -0.1228 C 0 0 0 0 0 0 -4.5450 -0.3366 0.3741 O 0 0 0 0 0 0 -5.6318 -0.9200 1.0492 C 0 0 0 0 0 0 -5.2799 -2.2209 1.4457 O 0 0 0 0 0 0 0.2072 4.1709 3.5067 H 0 0 0 0 0 0 1.5380 5.1346 1.6456 H 0 0 0 0 0 0 2.2033 3.7096 -0.2827 H 0 0 0 0 0 0 -0.4710 1.7688 3.4562 H 0 0 0 0 0 0 2.8676 1.7743 -1.5747 H 0 0 0 0 0 0 2.7361 0.0465 -1.7663 H 0 0 0 0 0 0 0.4209 0.3856 -2.7906 H 0 0 0 0 0 0 0.6630 2.1124 -2.7523 H 0 0 0 0 0 0 2.1203 3.1493 -4.5164 H 0 0 0 0 0 0 3.4535 2.4164 -3.6534 H 0 0 0 0 0 0 4.2299 1.2425 -5.6698 H 0 0 0 0 0 0 4.0963 2.9500 -5.9936 H 0 0 0 0 0 0 3.1254 1.5595 -7.8491 H 0 0 0 0 0 0 1.9454 2.6410 -7.1518 H 0 0 0 0 0 0 2.2557 -0.3442 -6.5488 H 0 0 0 0 0 0 0.9351 0.4093 -7.4016 H 0 0 0 0 0 0 0.3264 -0.0968 -5.0375 H 0 0 0 0 0 0 0.2153 1.6199 -5.3644 H 0 0 0 0 0 0 0.2716 -3.2297 -0.9770 H 0 0 0 0 0 0 -1.2083 -4.3082 0.8031 H 0 0 0 0 0 0 -3.5333 -4.4041 1.7098 H 0 0 0 0 0 0 -1.9385 -0.2676 -0.6183 H 0 0 0 0 0 0 -5.8782 -0.3255 1.9302 H 0 0 0 0 0 0 -6.4993 -0.9601 0.3892 H 0 0 0 0 0 0 1.8739 1.0698 -4.1574 N 0 3 0 0 0 0 2.4827 0.2643 -4.1061 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03974501 > 61.1551 > 4.56906e-05 > 1 > ZINC03974501-3013 $$$$ ZINC03974501 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 0.4626 3.3957 2.7288 C 0 0 0 0 0 0 1.1941 3.9765 1.6720 C 0 0 0 0 0 0 1.5300 3.2424 0.5126 C 0 0 0 0 0 0 1.1047 1.9138 0.4573 C 0 0 0 0 0 0 0.3738 1.3328 1.5255 C 0 0 0 0 0 0 0.0371 2.0507 2.6719 C 0 0 0 0 0 0 0.6391 -0.2333 -0.0661 C 0 0 0 0 0 0 1.2526 0.9000 -0.5071 N 0 0 0 0 0 0 2.0417 1.1235 -1.7359 C 0 0 0 0 0 0 1.1653 1.1883 -3.0089 C 0 0 0 0 0 0 2.7630 2.3354 -4.5447 C 0 0 0 0 0 0 3.6513 2.1520 -5.7881 C 0 0 0 0 0 0 2.8161 1.7625 -7.0145 C 0 0 0 0 0 0 1.9649 0.5251 -6.7028 C 0 0 0 0 0 0 1.1106 0.7425 -5.4415 C 0 0 0 0 0 0 0.6681 -1.4367 -0.7806 N 0 0 0 0 0 0 -0.2043 -2.3653 -0.6705 C 0 0 0 0 0 0 -1.5021 -2.3414 0.0423 C 0 0 0 0 0 0 -1.8561 -3.4309 0.8827 C 0 0 0 0 0 0 -3.0824 -3.4388 1.5871 C 0 0 0 0 0 0 -3.9401 -2.3415 1.4201 C 0 0 0 0 0 0 -3.6127 -1.2885 0.5943 C 0 0 0 0 0 0 -2.4047 -1.2580 -0.1178 C 0 0 0 0 0 0 -4.6073 -0.3674 0.6120 O 0 0 0 0 0 0 -5.6091 -0.9003 1.4459 C 0 0 0 0 0 0 -5.1529 -2.1166 1.9811 O 0 0 0 0 0 0 0.2293 3.9964 3.6031 H 0 0 0 0 0 0 1.5077 5.0112 1.7596 H 0 0 0 0 0 0 2.0989 3.7182 -0.2719 H 0 0 0 0 0 0 -0.5180 1.6186 3.4955 H 0 0 0 0 0 0 2.6546 2.0159 -1.6181 H 0 0 0 0 0 0 2.7395 0.2864 -1.8056 H 0 0 0 0 0 0 0.4716 0.3460 -2.9891 H 0 0 0 0 0 0 0.5479 2.0887 -3.0059 H 0 0 0 0 0 0 2.1007 3.1920 -4.6870 H 0 0 0 0 0 0 3.4039 2.5734 -3.6956 H 0 0 0 0 0 0 4.4101 1.3896 -5.6019 H 0 0 0 0 0 0 4.1985 3.0739 -5.9957 H 0 0 0 0 0 0 3.4676 1.5672 -7.8688 H 0 0 0 0 0 0 2.1727 2.5942 -7.3084 H 0 0 0 0 0 0 2.6111 -0.3457 -6.5770 H 0 0 0 0 0 0 1.3208 0.2988 -7.5551 H 0 0 0 0 0 0 0.5546 -0.1733 -5.2321 H 0 0 0 0 0 0 0.3692 1.5230 -5.6254 H 0 0 0 0 0 0 0.0094 -3.3178 -1.1638 H 0 0 0 0 0 0 -1.1888 -4.2751 0.9971 H 0 0 0 0 0 0 -3.3607 -4.2636 2.2290 H 0 0 0 0 0 0 -2.1901 -0.4261 -0.7720 H 0 0 0 0 0 0 -5.8369 -0.2038 2.2542 H 0 0 0 0 0 0 -6.5165 -1.0778 0.8654 H 0 0 0 0 0 0 1.9553 1.1125 -4.2703 N 0 3 0 0 0 0 2.6110 0.3503 -4.1605 H 0 0 0 0 0 0 0.1229 0.0054 1.1714 N 0 3 0 0 0 0 -0.3585 -0.6893 1.7300 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 53 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 53 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC03974501 > 140.529 > 8.04335e-05 > 1 > ZINC03974501-3014 $$$$ ZINC03974503 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -0.4156 -2.4131 -5.0122 C 0 0 0 0 0 0 -1.3394 -2.3519 -3.9479 C 0 0 0 0 0 0 -1.3300 -1.2537 -3.0644 C 0 0 0 0 0 0 -0.3889 -0.2240 -3.2632 C 0 0 0 0 0 0 0.5487 -0.2686 -4.3331 C 0 0 0 0 0 0 0.5233 -1.3773 -5.2029 C 0 0 0 0 0 0 1.3665 0.8416 -4.3166 N 0 0 0 0 0 0 0.9236 1.5416 -3.2711 C 0 0 0 0 0 0 -0.1055 0.9643 -2.5928 N 0 0 0 0 0 0 -0.7827 1.4643 -1.4068 C 0 0 0 0 0 0 0.0546 1.1809 -0.1441 C 0 0 0 0 0 0 -0.3415 3.2315 1.1952 C 0 0 0 0 0 0 -1.0722 3.8074 2.4209 C 0 0 0 0 0 0 -0.6350 3.0985 3.7097 C 0 0 0 0 0 0 -0.8148 1.5813 3.5666 C 0 0 0 0 0 0 -0.0902 1.0514 2.3165 C 0 0 0 0 0 0 1.3507 2.7283 -2.7646 N 0 0 0 0 0 0 2.2992 3.3588 -3.3374 C 0 0 0 0 0 0 2.8330 4.6579 -2.8767 C 0 0 0 0 0 0 2.2142 5.3765 -1.8146 C 0 0 0 0 0 0 2.7300 6.6177 -1.3749 C 0 0 0 0 0 0 3.8713 7.1155 -2.0204 C 0 0 0 0 0 0 4.4757 6.4288 -3.0512 C 0 0 0 0 0 0 3.9824 5.1963 -3.5068 C 0 0 0 0 0 0 5.5497 7.1282 -3.4948 O 0 0 0 0 0 0 5.6011 8.2939 -2.7113 C 0 0 0 0 0 0 4.5454 8.2681 -1.7835 O 0 0 0 0 0 0 -0.4286 -3.2574 -5.6895 H 0 0 0 0 0 0 -2.0577 -3.1520 -3.8193 H 0 0 0 0 0 0 -2.0468 -1.2130 -2.2607 H 0 0 0 0 0 0 1.2295 -1.4223 -6.0187 H 0 0 0 0 0 0 -1.7625 0.9906 -1.3373 H 0 0 0 0 0 0 -0.9712 2.5282 -1.5520 H 0 0 0 0 0 0 0.1393 0.0972 -0.0408 H 0 0 0 0 0 0 1.0758 1.5499 -0.2589 H 0 0 0 0 0 0 0.7260 3.4524 1.2633 H 0 0 0 0 0 0 -0.7038 3.7395 0.3012 H 0 0 0 0 0 0 -2.1522 3.7123 2.2946 H 0 0 0 0 0 0 -0.8728 4.8776 2.5042 H 0 0 0 0 0 0 -1.2120 3.4690 4.5593 H 0 0 0 0 0 0 0.4094 3.3309 3.9268 H 0 0 0 0 0 0 -1.8778 1.3382 3.5173 H 0 0 0 0 0 0 -0.4334 1.0799 4.4584 H 0 0 0 0 0 0 -0.2791 -0.0200 2.2255 H 0 0 0 0 0 0 0.9893 1.1694 2.4328 H 0 0 0 0 0 0 2.7857 2.9508 -4.2293 H 0 0 0 0 0 0 1.3303 4.9826 -1.3377 H 0 0 0 0 0 0 2.2659 7.1748 -0.5745 H 0 0 0 0 0 0 4.4790 4.6832 -4.3181 H 0 0 0 0 0 0 6.5547 8.3401 -2.1834 H 0 0 0 0 0 0 5.5046 9.1709 -3.3531 H 0 0 0 0 0 0 -0.5444 1.7585 1.0871 N 0 3 0 0 0 0 -1.5405 1.5991 1.0265 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03974503 > 52.1755 > 7.79189e-05 > 1 > ZINC03974503-3015 $$$$ ZINC03974503 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.4321 -2.3287 -5.1231 C 0 0 0 0 0 0 -1.4176 -2.1786 -4.1255 C 0 0 0 0 0 0 -1.3525 -1.1396 -3.1704 C 0 0 0 0 0 0 -0.2697 -0.2630 -3.2593 C 0 0 0 0 0 0 0.7170 -0.4141 -4.2692 C 0 0 0 0 0 0 0.6624 -1.4410 -5.2108 C 0 0 0 0 0 0 1.2549 1.3840 -3.0382 C 0 0 0 0 0 0 0.1214 0.8558 -2.5016 N 0 0 0 0 0 0 -0.6829 1.3340 -1.3586 C 0 0 0 0 0 0 0.0388 1.1323 -0.0038 C 0 0 0 0 0 0 -0.5197 3.2384 1.2001 C 0 0 0 0 0 0 -1.3729 3.8494 2.3256 C 0 0 0 0 0 0 -1.0365 3.2157 3.6817 C 0 0 0 0 0 0 -1.1618 1.6890 3.5987 C 0 0 0 0 0 0 -0.3139 1.1239 2.4453 C 0 0 0 0 0 0 1.9131 2.4865 -2.4976 N 0 0 0 0 0 0 2.3481 3.4012 -3.2695 C 0 0 0 0 0 0 3.0771 4.6035 -2.8161 C 0 0 0 0 0 0 3.4713 4.7607 -1.4568 C 0 0 0 0 0 0 4.1669 5.9148 -1.0278 C 0 0 0 0 0 0 4.4545 6.8980 -1.9856 C 0 0 0 0 0 0 4.0791 6.7538 -3.3033 C 0 0 0 0 0 0 3.3893 5.6183 -3.7551 C 0 0 0 0 0 0 4.4783 7.8388 -4.0115 O 0 0 0 0 0 0 5.1315 8.6803 -3.0931 C 0 0 0 0 0 0 5.1015 8.0780 -1.8232 O 0 0 0 0 0 0 -0.5232 -3.1421 -5.8372 H 0 0 0 0 0 0 -2.2449 -2.8797 -4.0973 H 0 0 0 0 0 0 -2.1298 -1.0531 -2.4259 H 0 0 0 0 0 0 1.4072 -1.5712 -5.9863 H 0 0 0 0 0 0 -1.6582 0.8488 -1.3593 H 0 0 0 0 0 0 -0.8718 2.3909 -1.5501 H 0 0 0 0 0 0 0.1353 0.0580 0.1648 H 0 0 0 0 0 0 1.0582 1.5209 -0.0392 H 0 0 0 0 0 0 0.5309 3.4935 1.3547 H 0 0 0 0 0 0 -0.8119 3.6965 0.2551 H 0 0 0 0 0 0 -2.4349 3.7181 2.1099 H 0 0 0 0 0 0 -1.2087 4.9278 2.3747 H 0 0 0 0 0 0 -1.6986 3.6075 4.4567 H 0 0 0 0 0 0 -0.0235 3.4912 3.9817 H 0 0 0 0 0 0 -2.2096 1.4109 3.4702 H 0 0 0 0 0 0 -0.8482 1.2435 4.5451 H 0 0 0 0 0 0 -0.4638 0.0438 2.3955 H 0 0 0 0 0 0 0.7468 1.2829 2.6516 H 0 0 0 0 0 0 2.1816 3.3359 -4.3494 H 0 0 0 0 0 0 3.2528 3.9928 -0.7300 H 0 0 0 0 0 0 4.4768 6.0441 -0.0007 H 0 0 0 0 0 0 3.1120 5.5442 -4.7968 H 0 0 0 0 0 0 6.1668 8.8314 -3.4034 H 0 0 0 0 0 0 4.6273 9.6472 -3.0542 H 0 0 0 0 0 0 -0.6770 1.7558 1.1450 N 0 3 0 0 0 0 -1.6633 1.5728 1.0218 H 0 0 0 0 0 0 1.6481 0.6138 -4.0886 N 0 3 0 0 0 0 2.4925 0.7667 -4.6260 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 53 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 53 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC03974503 > 137.165 > 0.000107604 > 1 > ZINC03974503-3016 $$$$ ZINC03974575 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.0302 -2.3265 -2.1017 C 0 0 0 0 0 0 -5.9239 -1.3660 -1.0612 O 0 0 0 0 0 0 -4.7413 -0.6729 -0.9308 C 0 0 0 0 0 0 -4.7005 0.3376 0.0492 C 0 0 0 0 0 0 -3.5337 1.0989 0.2536 C 0 0 0 0 0 0 -2.3754 0.8499 -0.5117 C 0 0 0 0 0 0 -2.4145 -0.1525 -1.5086 C 0 0 0 0 0 0 -3.5852 -0.9102 -1.7147 C 0 0 0 0 0 0 -1.1407 1.6718 -0.2828 C 0 0 0 0 0 0 -1.2082 2.8536 0.0460 O 0 0 0 0 0 0 0.0107 0.9907 -0.3672 N 0 0 0 0 0 0 1.2372 1.5533 -0.2124 N 0 0 0 0 0 0 2.2777 0.8262 0.0097 C 0 0 0 0 0 0 2.4330 -0.6184 0.2247 C 0 0 0 0 0 0 1.5023 -1.6782 0.2685 C 0 0 0 0 0 0 1.9854 -2.9831 0.5111 C 0 0 0 0 0 0 3.3662 -3.2185 0.7091 C 0 0 0 0 0 0 4.2913 -2.1529 0.6756 C 0 0 0 0 0 0 3.7931 -0.8568 0.4339 C 0 0 0 0 0 0 4.4989 0.3608 0.3668 N 0 0 0 0 0 0 3.6516 1.3758 0.1279 C 0 0 0 0 0 0 3.9808 2.5590 0.0600 O 0 0 0 0 0 0 5.9466 0.5177 0.5121 C 0 0 0 0 0 0 6.0776 2.1212 2.4190 C 0 0 0 0 0 0 6.5999 2.3292 3.8521 C 0 0 0 0 0 0 8.1211 2.1511 3.9256 C 0 0 0 0 0 0 8.5186 0.7898 3.3428 C 0 0 0 0 0 0 7.9714 0.6220 1.9147 C 0 0 0 0 0 0 -7.0324 -2.7550 -2.0941 H 0 0 0 0 0 0 -5.8737 -1.8727 -3.0813 H 0 0 0 0 0 0 -5.3216 -3.1440 -1.9633 H 0 0 0 0 0 0 -5.5802 0.5355 0.6449 H 0 0 0 0 0 0 -3.5291 1.8789 1.0028 H 0 0 0 0 0 0 -1.5582 -0.3369 -2.1402 H 0 0 0 0 0 0 -3.5770 -1.6636 -2.4874 H 0 0 0 0 0 0 -0.0281 0.0038 -0.5579 H 0 0 0 0 0 0 0.4423 -1.5268 0.1351 H 0 0 0 0 0 0 1.2920 -3.8130 0.5482 H 0 0 0 0 0 0 3.7114 -4.2280 0.8896 H 0 0 0 0 0 0 5.3410 -2.3555 0.8289 H 0 0 0 0 0 0 6.4072 -0.3917 0.1242 H 0 0 0 0 0 0 6.2851 1.3047 -0.1668 H 0 0 0 0 0 0 6.4322 2.9232 1.7679 H 0 0 0 0 0 0 4.9909 2.2005 2.4463 H 0 0 0 0 0 0 6.1131 1.6299 4.5343 H 0 0 0 0 0 0 6.3285 3.3269 4.2030 H 0 0 0 0 0 0 8.4616 2.2348 4.9596 H 0 0 0 0 0 0 8.6172 2.9534 3.3758 H 0 0 0 0 0 0 8.1502 -0.0109 3.9867 H 0 0 0 0 0 0 9.6064 0.6960 3.3383 H 0 0 0 0 0 0 8.2443 -0.3683 1.5455 H 0 0 0 0 0 0 8.4473 1.3456 1.2493 H 0 0 0 0 0 0 6.4928 0.7970 1.8697 N 0 3 0 0 0 0 6.1019 0.0997 2.4872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03974575 > 93.1002 > 4.70346e-05 > 1 > ZINC03974575-3017 $$$$ ZINC03974576 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.2760 13.3265 0.8456 C 0 0 0 0 0 0 -1.9727 13.0387 1.3300 O 0 0 0 0 0 0 -1.3709 11.8673 0.9279 C 0 0 0 0 0 0 -0.0321 11.6724 1.3188 C 0 0 0 0 0 0 0.6647 10.5052 0.9515 C 0 0 0 0 0 0 0.0257 9.4988 0.1977 C 0 0 0 0 0 0 -1.3150 9.6938 -0.2084 C 0 0 0 0 0 0 -2.0088 10.8658 0.1551 C 0 0 0 0 0 0 0.7861 8.2642 -0.1918 C 0 0 0 0 0 0 1.9939 8.2989 -0.4156 O 0 0 0 0 0 0 0.0686 7.1327 -0.1910 N 0 0 0 0 0 0 0.5769 5.9048 -0.4870 N 0 0 0 0 0 0 -0.1580 4.8539 -0.3555 C 0 0 0 0 0 0 0.2452 3.4842 -0.6233 C 0 0 0 0 0 0 1.4650 2.9657 -1.0918 C 0 0 0 0 0 0 1.5642 1.5670 -1.2649 C 0 0 0 0 0 0 0.4638 0.7234 -0.9746 C 0 0 0 0 0 0 -0.7564 1.2591 -0.5034 C 0 0 0 0 0 0 -0.8364 2.6557 -0.3324 C 0 0 0 0 0 0 -1.9168 3.4419 0.1176 N 0 0 0 0 0 0 -1.5733 4.7448 0.1071 C 0 0 0 0 0 0 -2.3161 5.6752 0.4404 O 0 0 0 0 0 0 -3.2407 2.9282 0.4756 C 0 0 0 0 0 0 -3.5742 3.5845 2.8483 C 0 0 0 0 0 0 -4.3101 4.5652 3.7772 C 0 0 0 0 0 0 -5.8312 4.3821 3.6795 C 0 0 0 0 0 0 -6.2872 4.4950 2.2178 C 0 0 0 0 0 0 -5.5104 3.5213 1.3133 C 0 0 0 0 0 0 -4.0040 12.5982 1.2046 H 0 0 0 0 0 0 -3.5853 14.3070 1.2077 H 0 0 0 0 0 0 -3.2992 13.3559 -0.2447 H 0 0 0 0 0 0 0.4685 12.4341 1.8994 H 0 0 0 0 0 0 1.6971 10.3830 1.2503 H 0 0 0 0 0 0 -1.8186 8.9581 -0.8176 H 0 0 0 0 0 0 -3.0292 10.9796 -0.1771 H 0 0 0 0 0 0 -0.9065 7.1657 0.0792 H 0 0 0 0 0 0 2.2996 3.6175 -1.3140 H 0 0 0 0 0 0 2.4893 1.1374 -1.6252 H 0 0 0 0 0 0 0.5634 -0.3441 -1.1186 H 0 0 0 0 0 0 -1.5837 0.5975 -0.2918 H 0 0 0 0 0 0 -3.7882 2.8577 -0.4660 H 0 0 0 0 0 0 -3.1559 1.9060 0.8473 H 0 0 0 0 0 0 -3.7295 2.5593 3.1900 H 0 0 0 0 0 0 -2.5010 3.7748 2.9055 H 0 0 0 0 0 0 -4.0440 5.5929 3.5220 H 0 0 0 0 0 0 -3.9854 4.4179 4.8091 H 0 0 0 0 0 0 -6.3403 5.1292 4.2916 H 0 0 0 0 0 0 -6.1170 3.4101 4.0859 H 0 0 0 0 0 0 -6.1498 5.5203 1.8687 H 0 0 0 0 0 0 -7.3584 4.2953 2.1488 H 0 0 0 0 0 0 -5.8209 3.6756 0.2782 H 0 0 0 0 0 0 -5.7631 2.4902 1.5685 H 0 0 0 0 0 0 -4.0430 3.7270 1.4431 N 0 3 0 0 0 0 -3.8553 4.6936 1.1836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03974576 > 83.1512 > 8.76489e-05 > 1 > ZINC03974576-3018 $$$$ ZINC03974681 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.5551 -3.4800 3.4730 C 0 0 0 0 0 0 -4.5980 -2.8664 2.5312 C 0 0 0 0 0 0 -4.6025 -1.3316 2.5847 C 0 0 0 0 0 0 -5.6336 -0.7069 1.6256 C 0 0 0 0 0 0 -6.1470 1.4331 2.7829 C 0 0 0 0 0 0 -6.0020 1.3799 0.3221 C 0 0 0 0 0 0 -5.2585 2.6796 0.0635 C 0 0 0 0 0 0 -5.9024 3.9409 0.0132 C 0 0 0 0 0 0 -5.1525 5.1197 -0.2363 C 0 0 0 0 0 0 -3.7505 5.0606 -0.4188 C 0 0 0 0 0 0 -3.1334 3.8007 -0.3454 C 0 0 0 0 0 0 -3.8661 2.6423 -0.1174 C 0 0 0 0 0 0 -3.0743 1.5324 -0.0365 O 0 0 0 0 0 0 -1.7773 1.9551 -0.1955 C 0 0 0 0 0 0 -0.7074 1.1497 -0.0633 C 0 0 0 0 0 0 -0.7719 -0.3020 0.1699 C 0 0 0 0 0 0 -1.8036 -1.1013 -0.3979 C 0 0 0 0 0 0 -1.8928 -2.4839 -0.1194 C 0 0 0 0 0 0 -0.9377 -3.0381 0.7446 C 0 0 0 0 0 0 0.0648 -2.2726 1.3001 C 0 0 0 0 0 0 0.1802 -0.8994 1.0311 C 0 0 0 0 0 0 0.8397 -3.0501 2.0969 O 0 0 0 0 0 0 0.3112 -4.3487 2.0007 C 0 0 0 0 0 0 -0.8244 -4.3196 1.1728 O 0 0 0 0 0 0 -1.7282 3.4089 -0.4262 C 0 0 0 0 0 0 -0.7452 4.1228 -0.6037 O 0 0 0 0 0 0 -7.2464 4.0199 0.2275 O 0 0 0 0 0 0 -2.5476 -3.1389 3.2316 H 0 0 0 0 0 0 -3.7543 -3.2239 4.5142 H 0 0 0 0 0 0 -3.5558 -4.5683 3.3971 H 0 0 0 0 0 0 -5.5844 -3.2542 2.7911 H 0 0 0 0 0 0 -4.3932 -3.2049 1.5142 H 0 0 0 0 0 0 -3.6015 -0.9735 2.3349 H 0 0 0 0 0 0 -4.7951 -1.0209 3.6122 H 0 0 0 0 0 0 -6.6478 -1.0187 1.8828 H 0 0 0 0 0 0 -5.4340 -1.1084 0.6304 H 0 0 0 0 0 0 -7.2212 1.2461 2.8290 H 0 0 0 0 0 0 -5.7025 1.0776 3.7126 H 0 0 0 0 0 0 -6.0005 2.5141 2.7518 H 0 0 0 0 0 0 -7.0848 1.5149 0.3243 H 0 0 0 0 0 0 -5.7800 0.7286 -0.5246 H 0 0 0 0 0 0 -5.6401 6.0843 -0.2775 H 0 0 0 0 0 0 -3.1655 5.9538 -0.5936 H 0 0 0 0 0 0 0.2817 1.5767 -0.1709 H 0 0 0 0 0 0 -2.5199 -0.6644 -1.0772 H 0 0 0 0 0 0 -2.6605 -3.1030 -0.5594 H 0 0 0 0 0 0 0.9725 -0.3228 1.4866 H 0 0 0 0 0 0 0.0373 -4.7103 2.9927 H 0 0 0 0 0 0 1.0602 -5.0160 1.5710 H 0 0 0 0 0 0 -7.6109 4.8838 0.0752 H 0 0 0 0 0 0 -5.5384 0.7765 1.5979 N 0 3 2 0 0 0 -4.5477 0.9810 1.6177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 51 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 6 51 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 25 26 2 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03974681 > 51_S_6_4_5_52 > 60.2699 > 7.49802e-05 > 1 > 51_S_6_4_5_52 > 51_S_6_4_5_52 > ZINC03974681-3019 $$$$ ZINC03974919 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.0425 5.6700 4.8426 C 0 0 0 0 0 0 2.1263 4.3409 4.0905 C 0 0 0 0 0 0 1.4871 3.3442 4.8746 O 0 0 0 0 0 0 1.4885 2.0445 4.4121 C 0 0 0 0 0 0 2.0044 1.6341 3.1576 C 0 0 0 0 0 0 1.9501 0.2783 2.7634 C 0 0 0 0 0 0 1.4049 -0.6780 3.6506 C 0 0 0 0 0 0 0.8879 -0.2787 4.8963 C 0 0 0 0 0 0 0.9268 1.0763 5.2654 C 0 0 0 0 0 0 0.4241 1.4731 6.4643 O 0 0 0 0 0 0 2.4997 -0.0975 1.4440 C 0 0 0 0 0 0 1.9907 -0.9356 0.5984 N 0 0 0 0 0 0 0.7846 -1.5256 0.8095 N 0 0 0 0 0 0 -0.3579 -0.6769 0.4512 C 0 0 0 0 0 0 -0.7879 -0.8845 -1.0119 C 0 0 0 0 0 0 0.3453 -3.0874 -1.0710 C 0 0 0 0 0 0 0.7872 -2.9268 0.3938 C 0 0 0 0 0 0 -1.4121 -2.5756 -2.7265 C 0 0 0 0 0 0 -2.8644 -2.1584 -2.8559 C 0 0 0 0 0 0 -3.8854 -2.9839 -2.3355 C 0 0 0 0 0 0 -5.2330 -2.5886 -2.4377 C 0 0 0 0 0 0 -5.5657 -1.3717 -3.0619 C 0 0 0 0 0 0 -4.5518 -0.5508 -3.5903 C 0 0 0 0 0 0 -3.2032 -0.9429 -3.4904 C 0 0 0 0 0 0 2.5378 5.6031 5.8117 H 0 0 0 0 0 0 2.5216 6.4701 4.2780 H 0 0 0 0 0 0 1.0053 5.9580 5.0161 H 0 0 0 0 0 0 3.1725 4.0814 3.9206 H 0 0 0 0 0 0 1.6345 4.4370 3.1213 H 0 0 0 0 0 0 2.4389 2.3524 2.4794 H 0 0 0 0 0 0 1.3880 -1.7250 3.3872 H 0 0 0 0 0 0 0.4686 -1.0081 5.5742 H 0 0 0 0 0 0 0.5631 2.4056 6.5691 H 0 0 0 0 0 0 3.4276 0.3973 1.1536 H 0 0 0 0 0 0 -1.1811 -0.9226 1.1239 H 0 0 0 0 0 0 -0.1274 0.3748 0.6327 H 0 0 0 0 0 0 -0.0527 -0.4202 -1.6720 H 0 0 0 0 0 0 -1.7311 -0.3623 -1.1762 H 0 0 0 0 0 0 1.1385 -2.7246 -1.7280 H 0 0 0 0 0 0 0.2139 -4.1478 -1.2925 H 0 0 0 0 0 0 1.7788 -3.3600 0.5453 H 0 0 0 0 0 0 0.1142 -3.4748 1.0550 H 0 0 0 0 0 0 -0.7951 -2.0534 -3.4605 H 0 0 0 0 0 0 -1.3496 -3.6377 -2.9715 H 0 0 0 0 0 0 -3.6561 -3.9292 -1.8638 H 0 0 0 0 0 0 -6.0183 -3.2205 -2.0452 H 0 0 0 0 0 0 -6.6018 -1.0720 -3.1449 H 0 0 0 0 0 0 -4.8146 0.3778 -4.0789 H 0 0 0 0 0 0 -2.4411 -0.3010 -3.9106 H 0 0 0 0 0 0 -0.9070 -2.3322 -1.3525 N 0 3 0 0 0 0 -1.6124 -2.7050 -0.7332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03974919 > 41.6147 > 5.25489e-05 > 1 > ZINC03974919-3020 $$$$ ZINC03974959 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -7.1500 -0.7311 5.9356 C 0 0 0 0 0 0 -6.3872 -0.7642 4.6035 C 0 0 0 0 0 0 -7.3469 -0.8125 3.4019 C 0 0 0 0 0 0 -6.5807 -0.8063 2.0671 C 0 0 0 0 0 0 -4.7116 0.4291 3.1073 C 0 0 0 0 0 0 -5.4461 0.4444 4.4593 C 0 0 0 0 0 0 -5.0350 0.5035 0.6446 C 0 0 0 0 0 0 -4.5157 1.9160 0.4323 C 0 0 0 0 0 0 -5.3558 3.0437 0.6235 C 0 0 0 0 0 0 -4.8639 4.3554 0.4071 C 0 0 0 0 0 0 -3.5245 4.5629 0.0077 C 0 0 0 0 0 0 -2.7089 3.4323 -0.1631 C 0 0 0 0 0 0 -3.1825 2.1400 0.0393 C 0 0 0 0 0 0 -2.2139 1.1973 -0.1794 O 0 0 0 0 0 0 -1.0676 1.8712 -0.5321 C 0 0 0 0 0 0 0.1254 1.2983 -0.7850 C 0 0 0 0 0 0 0.4371 -0.1416 -0.8128 C 0 0 0 0 0 0 -0.5589 -1.1357 -1.0268 C 0 0 0 0 0 0 -0.2324 -2.5113 -1.0155 C 0 0 0 0 0 0 1.1035 -2.8650 -0.7784 C 0 0 0 0 0 0 2.0750 -1.9114 -0.5659 C 0 0 0 0 0 0 1.7759 -0.5401 -0.5750 C 0 0 0 0 0 0 3.2710 -2.5187 -0.3626 O 0 0 0 0 0 0 3.0258 -3.8980 -0.4714 C 0 0 0 0 0 0 1.6570 -4.1018 -0.7176 O 0 0 0 0 0 0 -1.3068 3.3223 -0.5469 C 0 0 0 0 0 0 -0.5171 4.2274 -0.8044 O 0 0 0 0 0 0 -6.6415 2.8602 1.0512 O 0 0 0 0 0 0 -7.7930 -1.6057 6.0460 H 0 0 0 0 0 0 -6.4647 -0.7274 6.7846 H 0 0 0 0 0 0 -7.7820 0.1541 6.0199 H 0 0 0 0 0 0 -5.7821 -1.6734 4.5970 H 0 0 0 0 0 0 -8.0336 0.0354 3.4388 H 0 0 0 0 0 0 -7.9705 -1.7068 3.4611 H 0 0 0 0 0 0 -7.2979 -0.7892 1.2444 H 0 0 0 0 0 0 -6.0029 -1.7267 1.9628 H 0 0 0 0 0 0 -4.0333 -0.4251 3.0604 H 0 0 0 0 0 0 -4.0911 1.3236 3.0317 H 0 0 0 0 0 0 -6.0115 1.3726 4.5626 H 0 0 0 0 0 0 -4.7162 0.4452 5.2712 H 0 0 0 0 0 0 -5.7634 0.3109 -0.1447 H 0 0 0 0 0 0 -4.2377 -0.2324 0.5263 H 0 0 0 0 0 0 -5.4997 5.2181 0.5526 H 0 0 0 0 0 0 -3.1308 5.5570 -0.1574 H 0 0 0 0 0 0 0.9493 1.9540 -1.0364 H 0 0 0 0 0 0 -1.5803 -0.8576 -1.2306 H 0 0 0 0 0 0 -0.9786 -3.2716 -1.1914 H 0 0 0 0 0 0 2.5594 0.1830 -0.4003 H 0 0 0 0 0 0 3.3122 -4.3964 0.4556 H 0 0 0 0 0 0 3.6114 -4.3091 -1.2951 H 0 0 0 0 0 0 -7.1596 3.6577 0.9918 H 0 0 0 0 0 0 -5.6750 0.3677 1.9748 N 0 3 0 0 0 0 -6.2579 1.2005 2.0268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 7 52 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 26 27 2 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03974959 > 65.4521 > 6.55058e-05 > 1 > ZINC03974959-3021 $$$$ ZINC03975051 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -0.2371 1.4157 -1.6505 C 0 0 0 0 0 0 -1.3854 2.1805 -1.9585 C 0 0 0 0 0 0 -1.5104 3.4431 -1.3612 C 0 0 0 0 0 0 -0.5501 3.9325 -0.5026 C 0 0 0 0 0 0 0.5980 3.1916 -0.1815 C 0 0 0 0 0 0 0.7564 1.9083 -0.7600 C 0 0 0 0 0 0 1.9649 1.1366 -0.4205 C 0 0 0 0 0 0 2.1017 -0.1750 -0.1288 C 0 0 0 0 0 0 1.0455 -1.1973 0.0469 C 0 0 0 0 0 0 -0.1754 -1.0888 -0.0227 O 0 0 0 0 0 0 1.7993 -2.4014 0.3725 C 0 0 0 0 0 0 1.3572 -3.7074 0.6401 C 0 0 0 0 0 0 2.3318 -4.6865 0.9352 C 0 0 0 0 0 0 3.7079 -4.3484 0.9560 C 0 0 0 0 0 0 4.1310 -3.0229 0.6739 C 0 0 0 0 0 0 3.1457 -2.0579 0.3871 C 0 0 0 0 0 0 3.3389 -0.7333 0.1005 O 0 0 0 0 0 0 5.6050 -2.6510 0.6732 C 0 0 0 0 0 0 5.8457 -2.3418 3.1281 C 0 0 0 0 0 0 6.4396 -2.9584 4.4068 C 0 0 0 0 0 0 7.9687 -3.0583 4.3161 C 0 0 0 0 0 0 8.3759 -3.8214 3.0479 C 0 0 0 0 0 0 7.7474 -3.1904 1.7926 C 0 0 0 0 0 0 4.6362 -5.2993 1.2787 O 0 0 0 0 0 0 -0.9116 5.1672 -0.0713 O 0 0 0 0 0 0 -2.1434 5.4440 -0.6893 C 0 0 0 0 0 0 -2.5060 4.3541 -1.4980 O 0 0 0 0 0 0 -0.1275 0.4465 -2.1136 H 0 0 0 0 0 0 -2.1442 1.8093 -2.6315 H 0 0 0 0 0 0 1.3319 3.6019 0.4959 H 0 0 0 0 0 0 2.8779 1.7099 -0.4825 H 0 0 0 0 0 0 0.3022 -3.9465 0.6216 H 0 0 0 0 0 0 2.0035 -5.6942 1.1513 H 0 0 0 0 0 0 6.0550 -3.1421 -0.1911 H 0 0 0 0 0 0 5.7411 -1.5772 0.5337 H 0 0 0 0 0 0 6.1587 -1.3001 3.0357 H 0 0 0 0 0 0 4.7576 -2.3339 3.2111 H 0 0 0 0 0 0 6.0142 -3.9495 4.5754 H 0 0 0 0 0 0 6.1590 -2.3588 5.2749 H 0 0 0 0 0 0 8.3668 -3.5584 5.2011 H 0 0 0 0 0 0 8.4079 -2.0589 4.3075 H 0 0 0 0 0 0 8.0717 -4.8663 3.1332 H 0 0 0 0 0 0 9.4637 -3.8312 2.9558 H 0 0 0 0 0 0 8.0110 -3.7921 0.9208 H 0 0 0 0 0 0 8.1630 -2.1947 1.6258 H 0 0 0 0 0 0 4.2645 -6.1767 1.2904 H 0 0 0 0 0 0 -2.0532 6.3411 -1.3032 H 0 0 0 0 0 0 -2.9081 5.6048 0.0718 H 0 0 0 0 0 0 6.2690 -3.1015 1.9198 N 0 3 0 0 0 0 5.9200 -4.0522 2.0240 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 49 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03975051 > 70.8974 > 5.75175e-05 > 1 > ZINC03975051-3022 $$$$ ZINC03975054 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.4484 -2.3611 -3.0610 C 0 0 0 0 0 0 0.6574 -1.4710 -3.0085 O 0 0 0 0 0 0 0.6911 -0.5056 -2.0222 C 0 0 0 0 0 0 -0.3364 -0.3640 -1.0562 C 0 0 0 0 0 0 -0.2389 0.6027 -0.0413 C 0 0 0 0 0 0 0.8875 1.4378 0.0289 C 0 0 0 0 0 0 1.9188 1.3272 -0.9270 C 0 0 0 0 0 0 1.8153 0.3654 -1.9613 C 0 0 0 0 0 0 2.8597 0.3045 -2.8608 O 0 0 0 0 0 0 2.5202 0.2139 -4.2384 C 0 0 0 0 0 0 3.1192 2.1840 -0.8759 C 0 0 0 0 0 0 3.2350 3.5091 -0.6468 C 0 0 0 0 0 0 2.1634 4.5165 -0.4815 C 0 0 0 0 0 0 0.9431 4.3796 -0.4961 O 0 0 0 0 0 0 2.9021 5.7607 -0.3032 C 0 0 0 0 0 0 2.4429 7.0719 -0.0955 C 0 0 0 0 0 0 3.4076 8.0948 0.0441 C 0 0 0 0 0 0 4.7907 7.7943 -0.0305 C 0 0 0 0 0 0 5.2296 6.4633 -0.2536 C 0 0 0 0 0 0 4.2553 5.4546 -0.3797 C 0 0 0 0 0 0 4.4673 4.1187 -0.5862 O 0 0 0 0 0 0 6.7082 6.1324 -0.3647 C 0 0 0 0 0 0 7.1164 6.0104 2.1004 C 0 0 0 0 0 0 8.3508 6.2168 2.9750 C 0 0 0 0 0 0 9.5015 6.1160 1.9764 C 0 0 0 0 0 0 8.9255 6.6685 0.6650 C 0 0 0 0 0 0 5.7141 8.7882 0.1416 O 0 0 0 0 0 0 -0.5295 -2.9524 -2.1479 H 0 0 0 0 0 0 -1.3837 -1.8268 -3.2330 H 0 0 0 0 0 0 -0.3104 -3.0554 -3.8898 H 0 0 0 0 0 0 -1.2124 -0.9937 -1.0629 H 0 0 0 0 0 0 -1.0273 0.6967 0.6917 H 0 0 0 0 0 0 0.9510 2.1593 0.8296 H 0 0 0 0 0 0 2.4855 -0.8258 -4.5644 H 0 0 0 0 0 0 1.5654 0.6911 -4.4660 H 0 0 0 0 0 0 3.2868 0.7133 -4.8303 H 0 0 0 0 0 0 4.0423 1.6362 -0.9948 H 0 0 0 0 0 0 1.3830 7.2825 -0.0437 H 0 0 0 0 0 0 3.0671 9.1073 0.2138 H 0 0 0 0 0 0 6.8646 5.0580 -0.4758 H 0 0 0 0 0 0 7.0835 6.6052 -1.2738 H 0 0 0 0 0 0 6.2138 6.4347 2.5438 H 0 0 0 0 0 0 6.9458 4.9413 1.9568 H 0 0 0 0 0 0 8.4253 5.4876 3.7839 H 0 0 0 0 0 0 8.3318 7.2107 3.4263 H 0 0 0 0 0 0 9.7823 5.0691 1.8453 H 0 0 0 0 0 0 10.3934 6.6522 2.3059 H 0 0 0 0 0 0 9.2713 6.0789 -0.1865 H 0 0 0 0 0 0 9.2487 7.6981 0.5017 H 0 0 0 0 0 0 5.3196 9.6552 0.1153 H 0 0 0 0 0 0 7.4496 6.6493 0.8076 N 0 3 0 0 0 0 7.1415 7.6176 0.8687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03975054 > 76.9134 > 0.000103947 > 1 > ZINC03975054-3023 $$$$ ZINC03975055 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.4250 -2.8400 1.9302 C 0 0 0 0 0 0 3.2592 -1.7975 1.4454 O 0 0 0 0 0 0 2.8358 -0.4894 1.5667 C 0 0 0 0 0 0 1.5395 -0.1504 2.0282 C 0 0 0 0 0 0 1.1576 1.1934 2.1743 C 0 0 0 0 0 0 2.0660 2.2194 1.8684 C 0 0 0 0 0 0 3.3654 1.9119 1.4098 C 0 0 0 0 0 0 3.7423 0.5569 1.2320 C 0 0 0 0 0 0 5.0198 0.3251 0.7653 O 0 0 0 0 0 0 5.1930 -0.6891 -0.2153 C 0 0 0 0 0 0 4.3310 2.9751 1.0664 C 0 0 0 0 0 0 4.0568 4.2310 0.6648 C 0 0 0 0 0 0 5.0801 5.2461 0.3712 C 0 0 0 0 0 0 6.3019 5.1560 0.4605 O 0 0 0 0 0 0 4.2940 6.3913 -0.0707 C 0 0 0 0 0 0 4.6981 7.6672 -0.4971 C 0 0 0 0 0 0 3.6935 8.5807 -0.8881 C 0 0 0 0 0 0 2.3265 8.2085 -0.8455 C 0 0 0 0 0 0 1.9425 6.9180 -0.3977 C 0 0 0 0 0 0 2.9552 6.0178 -0.0159 C 0 0 0 0 0 0 2.7976 4.7307 0.4245 O 0 0 0 0 0 0 0.4798 6.5145 -0.3348 C 0 0 0 0 0 0 0.3213 5.8490 -2.7405 C 0 0 0 0 0 0 -0.8341 5.7664 -3.7353 C 0 0 0 0 0 0 -2.0665 5.7894 -2.8343 C 0 0 0 0 0 0 -1.6531 6.6558 -1.6364 C 0 0 0 0 0 0 1.3671 9.0853 -1.2701 O 0 0 0 0 0 0 2.9438 -3.7926 1.8228 H 0 0 0 0 0 0 2.1944 -2.7099 2.9885 H 0 0 0 0 0 0 1.4972 -2.9062 1.3607 H 0 0 0 0 0 0 0.8170 -0.9079 2.2899 H 0 0 0 0 0 0 0.1704 1.4332 2.5417 H 0 0 0 0 0 0 1.7619 3.2426 2.0223 H 0 0 0 0 0 0 5.4289 -1.6463 0.2502 H 0 0 0 0 0 0 4.3157 -0.8070 -0.8535 H 0 0 0 0 0 0 6.0337 -0.4262 -0.8570 H 0 0 0 0 0 0 5.3727 2.7134 1.2027 H 0 0 0 0 0 0 5.7468 7.9315 -0.5282 H 0 0 0 0 0 0 3.9917 9.5627 -1.2295 H 0 0 0 0 0 0 0.3701 5.4794 -0.0069 H 0 0 0 0 0 0 -0.0037 7.1411 0.4166 H 0 0 0 0 0 0 1.2349 6.2403 -3.1920 H 0 0 0 0 0 0 0.5422 4.8515 -2.3546 H 0 0 0 0 0 0 -0.7870 4.8783 -4.3682 H 0 0 0 0 0 0 -0.8317 6.6399 -4.3902 H 0 0 0 0 0 0 -2.2930 4.7758 -2.4976 H 0 0 0 0 0 0 -2.9543 6.1680 -3.3442 H 0 0 0 0 0 0 -2.0477 6.2421 -0.7062 H 0 0 0 0 0 0 -2.0471 7.6688 -1.7359 H 0 0 0 0 0 0 1.7098 9.9666 -1.3874 H 0 0 0 0 0 0 -0.1715 6.7184 -1.6482 N 0 3 0 0 0 0 0.0858 7.6728 -1.8904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03975055 > 72.8646 > 9.84281e-05 > 1 > ZINC03975055-3024 $$$$ ZINC03975318 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -0.3452 1.3805 -1.6398 C 0 0 0 0 0 0 -1.5000 2.1509 -1.9070 C 0 0 0 0 0 0 -1.5893 3.4214 -1.3201 C 0 0 0 0 0 0 -0.5889 3.9130 -0.5098 C 0 0 0 0 0 0 0.5663 3.1665 -0.2299 C 0 0 0 0 0 0 0.6897 1.8753 -0.7991 C 0 0 0 0 0 0 1.9058 1.0978 -0.5029 C 0 0 0 0 0 0 2.0451 -0.2114 -0.2017 C 0 0 0 0 0 0 0.9897 -1.2229 0.0319 C 0 0 0 0 0 0 -0.2322 -1.1055 0.0137 O 0 0 0 0 0 0 1.7477 -2.4292 0.3396 C 0 0 0 0 0 0 1.3079 -3.7284 0.6425 C 0 0 0 0 0 0 2.2869 -4.7116 0.9085 C 0 0 0 0 0 0 3.6649 -4.3837 0.8659 C 0 0 0 0 0 0 4.0848 -3.0658 0.5482 C 0 0 0 0 0 0 3.0959 -2.0963 0.2918 C 0 0 0 0 0 0 3.2867 -0.7769 -0.0191 O 0 0 0 0 0 0 5.5608 -2.7096 0.4794 C 0 0 0 0 0 0 5.8032 -2.3846 2.9267 C 0 0 0 0 0 0 6.6873 -2.5420 4.1796 C 0 0 0 0 0 0 7.8410 -1.5255 4.2320 C 0 0 0 0 0 0 8.9832 -1.8083 3.2472 C 0 0 0 0 0 0 8.5372 -1.9571 1.7835 C 0 0 0 0 0 0 7.7431 -3.2538 1.5326 C 0 0 0 0 0 0 4.6014 -5.3346 1.1638 O 0 0 0 0 0 0 -0.9219 5.1556 -0.0782 O 0 0 0 0 0 0 -2.1771 5.4352 -0.6456 C 0 0 0 0 0 0 -2.5829 4.3389 -1.4246 O 0 0 0 0 0 0 -0.2633 0.4050 -2.0955 H 0 0 0 0 0 0 -2.2900 1.7781 -2.5419 H 0 0 0 0 0 0 1.3320 3.5787 0.4102 H 0 0 0 0 0 0 2.8196 1.6628 -0.6111 H 0 0 0 0 0 0 0.2512 -3.9592 0.6725 H 0 0 0 0 0 0 1.9609 -5.7137 1.1521 H 0 0 0 0 0 0 5.9649 -3.2319 -0.3890 H 0 0 0 0 0 0 5.7002 -1.6428 0.2967 H 0 0 0 0 0 0 5.6848 -1.3239 2.6970 H 0 0 0 0 0 0 4.8017 -2.7458 3.1671 H 0 0 0 0 0 0 7.0452 -3.5649 4.3056 H 0 0 0 0 0 0 6.0584 -2.3517 5.0515 H 0 0 0 0 0 0 8.2568 -1.5170 5.2416 H 0 0 0 0 0 0 7.4570 -0.5162 4.0728 H 0 0 0 0 0 0 9.5278 -2.7004 3.5622 H 0 0 0 0 0 0 9.7059 -0.9927 3.3158 H 0 0 0 0 0 0 9.4435 -1.9958 1.1759 H 0 0 0 0 0 0 7.9973 -1.0731 1.4410 H 0 0 0 0 0 0 8.1112 -4.0450 2.1877 H 0 0 0 0 0 0 7.9542 -3.6175 0.5255 H 0 0 0 0 0 0 4.2266 -6.2102 1.2007 H 0 0 0 0 0 0 -2.1067 6.3242 -1.2737 H 0 0 0 0 0 0 -2.9069 5.6112 0.1458 H 0 0 0 0 0 0 6.2707 -3.1228 1.7169 N 0 3 0 0 0 0 5.9327 -4.0773 1.8267 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 52 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03975318 > 77.5135 > 0.000102142 > 1 > ZINC03975318-3025 $$$$ ZINC03975572 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.7518 0.4943 -4.0341 C 0 0 0 0 0 0 2.0602 -0.5541 -5.0828 C 0 0 0 0 0 0 2.3196 -0.1568 -6.4114 C 0 0 0 0 0 0 2.6076 -1.1191 -7.3949 C 0 0 0 0 0 0 2.6401 -2.4824 -7.0546 C 0 0 0 0 0 0 2.3851 -2.8874 -5.7286 C 0 0 0 0 0 0 2.0870 -1.9255 -4.7176 C 0 0 0 0 0 0 1.8745 -2.6641 -3.4980 C 0 0 0 0 0 0 2.0541 -4.0318 -3.8223 C 0 0 0 0 0 0 2.3706 -4.1697 -5.1759 N 0 0 0 0 0 0 2.6298 -5.4076 -5.8880 C 0 0 0 0 0 0 1.8990 -4.9832 -2.8048 C 0 0 0 0 0 0 1.5740 -4.5468 -1.5085 C 0 0 0 0 0 0 1.4203 -5.5050 -0.4880 C 0 0 0 0 0 0 1.0943 -5.0967 0.8122 C 0 0 0 0 0 0 0.9235 -3.7305 1.0855 C 0 0 0 0 0 0 1.0783 -2.7495 0.0773 C 0 0 0 0 0 0 1.4084 -3.1534 -1.2594 C 0 0 0 0 0 0 1.5665 -2.2442 -2.2642 N 0 0 0 0 0 0 0.8467 -1.3101 0.4843 C 0 0 0 0 0 0 0.2125 -1.0129 1.4987 O 0 0 0 0 0 0 1.3967 -0.3579 -0.2758 N 0 0 0 0 0 0 1.3074 1.0718 -0.0314 C 0 0 0 0 0 0 -0.1220 1.5951 -0.2988 C 0 0 0 0 0 0 0.4285 3.9591 -0.8298 C 0 0 0 0 0 0 -1.7263 3.3920 0.2045 C 0 0 0 0 0 0 0.7947 0.2748 -3.5609 H 0 0 0 0 0 0 2.5270 0.4884 -3.2678 H 0 0 0 0 0 0 1.7019 1.4925 -4.4689 H 0 0 0 0 0 0 2.3001 0.8876 -6.6871 H 0 0 0 0 0 0 2.8051 -0.8121 -8.4120 H 0 0 0 0 0 0 2.8623 -3.2154 -7.8160 H 0 0 0 0 0 0 1.7315 -5.7171 -6.4228 H 0 0 0 0 0 0 3.4383 -5.2624 -6.6051 H 0 0 0 0 0 0 2.9246 -6.1960 -5.1962 H 0 0 0 0 0 0 2.0269 -6.0343 -3.0154 H 0 0 0 0 0 0 1.5501 -6.5576 -0.6966 H 0 0 0 0 0 0 0.9725 -5.8286 1.5990 H 0 0 0 0 0 0 0.6671 -3.4329 2.0929 H 0 0 0 0 0 0 1.8199 -0.7226 -1.1317 H 0 0 0 0 0 0 1.6106 1.2701 0.9988 H 0 0 0 0 0 0 2.0378 1.5577 -0.6783 H 0 0 0 0 0 0 -0.3945 1.4389 -1.3445 H 0 0 0 0 0 0 -0.8310 1.0072 0.2869 H 0 0 0 0 0 0 0.0762 3.8718 -1.8594 H 0 0 0 0 0 0 0.2822 4.9936 -0.5138 H 0 0 0 0 0 0 1.5033 3.7760 -0.8237 H 0 0 0 0 0 0 -2.2264 2.7610 0.9417 H 0 0 0 0 0 0 -1.8367 4.4254 0.5376 H 0 0 0 0 0 0 -2.2555 3.2851 -0.7443 H 0 0 0 0 0 0 -0.2953 3.0246 0.0681 N 0 3 0 0 0 0 0.1030 3.1252 0.9934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 19 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 51 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 51 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03975572 > 28.0184 > 7.07674e-05 > 1 > ZINC03975572-3026 $$$$ ZINC03975578 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.6047 -4.1486 -4.2390 C 0 0 0 0 0 0 -3.4156 -4.8024 -3.8210 O 0 0 0 0 0 0 -2.4527 -4.0599 -3.1760 C 0 0 0 0 0 0 -2.5750 -2.6874 -2.8667 C 0 0 0 0 0 0 -1.5341 -2.0095 -2.2048 C 0 0 0 0 0 0 -0.3358 -2.6731 -1.8299 C 0 0 0 0 0 0 -0.2296 -4.0559 -2.1335 C 0 0 0 0 0 0 -1.2763 -4.7292 -2.8017 C 0 0 0 0 0 0 0.9777 -4.8220 -1.7427 C 0 0 0 0 0 0 1.1577 -5.9967 -2.0766 O 0 0 0 0 0 0 1.9329 -4.0827 -0.8810 C 0 0 0 0 0 0 3.0226 -4.7821 -0.3126 C 0 0 0 0 0 0 3.9359 -4.1232 0.5270 C 0 0 0 0 0 0 3.7595 -2.7586 0.8037 C 0 0 0 0 0 0 2.6797 -2.0557 0.2368 C 0 0 0 0 0 0 1.7467 -2.6971 -0.6234 C 0 0 0 0 0 0 0.7001 -2.0294 -1.2053 N 0 0 0 0 0 0 0.7249 -0.5594 -1.2157 C 0 0 0 0 0 0 0.0248 0.0449 0.0188 C 0 0 0 0 0 0 0.0747 1.5792 0.0339 C 0 0 0 0 0 0 -0.6057 2.1683 1.2843 C 0 0 0 0 0 0 0.6687 4.2994 1.4716 C 0 0 0 0 0 0 0.5489 5.8353 1.4714 C 0 0 0 0 0 0 -0.3874 6.2244 2.4658 O 0 0 0 0 0 0 -1.6936 5.7230 2.2230 C 0 0 0 0 0 0 -1.6457 4.1840 2.2525 C 0 0 0 0 0 0 -4.3911 -3.3451 -4.9452 H 0 0 0 0 0 0 -5.2510 -4.8668 -4.7436 H 0 0 0 0 0 0 -5.1587 -3.7474 -3.3894 H 0 0 0 0 0 0 -3.4609 -2.1306 -3.1292 H 0 0 0 0 0 0 -1.6960 -0.9654 -1.9986 H 0 0 0 0 0 0 -1.1829 -5.7820 -3.0309 H 0 0 0 0 0 0 3.1588 -5.8356 -0.5172 H 0 0 0 0 0 0 4.7655 -4.6660 0.9587 H 0 0 0 0 0 0 4.4577 -2.2491 1.4518 H 0 0 0 0 0 0 2.6003 -1.0121 0.4898 H 0 0 0 0 0 0 0.2762 -0.1803 -2.1346 H 0 0 0 0 0 0 1.7530 -0.2025 -1.2859 H 0 0 0 0 0 0 0.4844 -0.3416 0.9289 H 0 0 0 0 0 0 -1.0124 -0.2891 0.0555 H 0 0 0 0 0 0 1.1197 1.8863 -0.0152 H 0 0 0 0 0 0 -0.4063 1.9578 -0.8692 H 0 0 0 0 0 0 -1.6243 1.7775 1.3305 H 0 0 0 0 0 0 -0.1062 1.8190 2.1906 H 0 0 0 0 0 0 1.1004 3.9701 2.4190 H 0 0 0 0 0 0 1.3662 4.0013 0.6885 H 0 0 0 0 0 0 0.2423 6.2099 0.4932 H 0 0 0 0 0 0 1.5147 6.2895 1.6968 H 0 0 0 0 0 0 -2.0721 6.0918 1.2680 H 0 0 0 0 0 0 -2.3662 6.0953 2.9969 H 0 0 0 0 0 0 -2.6397 3.7863 2.0391 H 0 0 0 0 0 0 -1.3824 3.8486 3.2580 H 0 0 0 0 0 0 -0.6590 3.6553 1.2732 N 0 3 0 0 0 0 -0.9920 3.9256 0.3570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03975578 > 47.8831 > 8.0333e-05 > 1 > ZINC03975578-3027 $$$$ ZINC03975579 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.7159 10.2146 0.0139 C 0 0 0 0 0 0 -2.5162 9.4796 -0.1775 O 0 0 0 0 0 0 -2.5666 8.1076 -0.0796 C 0 0 0 0 0 0 -3.7290 7.3706 0.2367 C 0 0 0 0 0 0 -3.6845 5.9659 0.3129 C 0 0 0 0 0 0 -2.4832 5.2464 0.0751 C 0 0 0 0 0 0 -1.3181 5.9986 -0.2286 C 0 0 0 0 0 0 -1.3706 7.4080 -0.3074 C 0 0 0 0 0 0 -0.0208 5.3187 -0.4564 C 0 0 0 0 0 0 0.9919 5.9223 -0.8222 O 0 0 0 0 0 0 -0.0208 3.8634 -0.1674 C 0 0 0 0 0 0 1.2079 3.1635 -0.1863 C 0 0 0 0 0 0 1.2533 1.7899 0.1038 C 0 0 0 0 0 0 0.0659 1.1105 0.4176 C 0 0 0 0 0 0 -1.1608 1.8007 0.4334 C 0 0 0 0 0 0 -1.2352 3.1889 0.1345 C 0 0 0 0 0 0 -2.4204 3.8781 0.1218 N 0 0 0 0 0 0 -3.6761 3.1142 0.0906 C 0 0 0 0 0 0 -4.2148 2.8222 1.5062 C 0 0 0 0 0 0 -5.5105 1.9991 1.4882 C 0 0 0 0 0 0 -6.0324 1.7103 2.9097 C 0 0 0 0 0 0 -8.4709 1.4919 2.4591 C 0 0 0 0 0 0 -9.6465 0.5013 2.3837 C 0 0 0 0 0 0 -9.8714 -0.1971 3.7312 C 0 0 0 0 0 0 -8.5699 -0.8535 4.2095 C 0 0 0 0 0 0 -7.4168 0.1650 4.2490 C 0 0 0 0 0 0 -3.5101 11.2774 -0.1138 H 0 0 0 0 0 0 -4.4755 9.9362 -0.7177 H 0 0 0 0 0 0 -4.1127 10.0748 1.0202 H 0 0 0 0 0 0 -4.6705 7.8625 0.4245 H 0 0 0 0 0 0 -4.6071 5.4697 0.5609 H 0 0 0 0 0 0 -0.4774 7.9705 -0.5430 H 0 0 0 0 0 0 2.1266 3.6841 -0.4211 H 0 0 0 0 0 0 2.1973 1.2628 0.0879 H 0 0 0 0 0 0 0.0974 0.0547 0.6440 H 0 0 0 0 0 0 -2.0337 1.2218 0.6826 H 0 0 0 0 0 0 -4.4240 3.6404 -0.5037 H 0 0 0 0 0 0 -3.5376 2.1868 -0.4662 H 0 0 0 0 0 0 -3.4559 2.2963 2.0863 H 0 0 0 0 0 0 -4.3847 3.7597 2.0364 H 0 0 0 0 0 0 -6.2527 2.5435 0.9039 H 0 0 0 0 0 0 -5.3240 1.0621 0.9608 H 0 0 0 0 0 0 -5.2250 1.2344 3.4700 H 0 0 0 0 0 0 -6.2553 2.6419 3.4340 H 0 0 0 0 0 0 -8.7208 2.3133 3.1339 H 0 0 0 0 0 0 -8.3265 1.9336 1.4730 H 0 0 0 0 0 0 -9.4616 -0.2438 1.6077 H 0 0 0 0 0 0 -10.5564 1.0257 2.0852 H 0 0 0 0 0 0 -10.6614 -0.9454 3.6418 H 0 0 0 0 0 0 -10.2191 0.5253 4.4722 H 0 0 0 0 0 0 -8.3137 -1.6876 3.5537 H 0 0 0 0 0 0 -8.7187 -1.2860 5.2009 H 0 0 0 0 0 0 -6.5022 -0.3490 4.5510 H 0 0 0 0 0 0 -7.6147 0.9229 5.0100 H 0 0 0 0 0 0 -7.2244 0.8193 2.9246 N 0 3 0 0 0 0 -7.0339 0.0705 2.2728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03975579 > 50.5869 > 8.0128e-05 > 1 > ZINC03975579-3028 $$$$ ZINC03975582 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.9039 10.1307 0.2346 C 0 0 0 0 0 0 -2.6825 9.4441 0.0046 O 0 0 0 0 0 0 -2.6862 8.0685 0.0517 C 0 0 0 0 0 0 -3.8197 7.2815 0.3519 C 0 0 0 0 0 0 -3.7276 5.8772 0.3752 C 0 0 0 0 0 0 -2.5059 5.2080 0.0987 C 0 0 0 0 0 0 -1.3699 6.0097 -0.1883 C 0 0 0 0 0 0 -1.4701 7.4184 -0.2139 C 0 0 0 0 0 0 -0.0534 5.3827 -0.4542 C 0 0 0 0 0 0 0.9346 6.0331 -0.8075 O 0 0 0 0 0 0 -0.0016 3.9185 -0.2194 C 0 0 0 0 0 0 1.2493 3.2616 -0.2763 C 0 0 0 0 0 0 1.3437 1.8805 -0.0378 C 0 0 0 0 0 0 0.1831 1.1505 0.2623 C 0 0 0 0 0 0 -1.0656 1.7979 0.3156 C 0 0 0 0 0 0 -1.1895 3.1928 0.0692 C 0 0 0 0 0 0 -2.3971 3.8418 0.0935 N 0 0 0 0 0 0 -3.6269 3.0377 0.0456 C 0 0 0 0 0 0 -4.1398 2.6741 1.4541 C 0 0 0 0 0 0 -5.4059 1.8070 1.4170 C 0 0 0 0 0 0 -5.8965 1.4367 2.8296 C 0 0 0 0 0 0 -7.0319 -0.7054 2.2024 C 0 0 0 0 0 0 -8.1464 -1.5325 2.8373 C 0 0 0 0 0 0 -8.1966 -0.9990 4.2656 C 0 0 0 0 0 0 -7.7871 0.4754 4.1438 C 0 0 0 0 0 0 -3.7351 11.2038 0.1444 H 0 0 0 0 0 0 -4.6617 9.8538 -0.4995 H 0 0 0 0 0 0 -4.2849 9.9407 1.2388 H 0 0 0 0 0 0 -4.7750 7.7342 0.5672 H 0 0 0 0 0 0 -4.6304 5.3414 0.6136 H 0 0 0 0 0 0 -0.5988 8.0190 -0.4371 H 0 0 0 0 0 0 2.1476 3.8211 -0.5005 H 0 0 0 0 0 0 2.3045 1.3865 -0.0823 H 0 0 0 0 0 0 0.2522 0.0888 0.4493 H 0 0 0 0 0 0 -1.9160 1.1813 0.5518 H 0 0 0 0 0 0 -4.3987 3.5601 -0.5208 H 0 0 0 0 0 0 -3.4632 2.1372 -0.5475 H 0 0 0 0 0 0 -3.3580 2.1522 2.0067 H 0 0 0 0 0 0 -4.3351 3.5844 2.0215 H 0 0 0 0 0 0 -6.1872 2.3446 0.8770 H 0 0 0 0 0 0 -5.1915 0.9061 0.8402 H 0 0 0 0 0 0 -5.1196 0.8919 3.3703 H 0 0 0 0 0 0 -6.0749 2.3563 3.3907 H 0 0 0 0 0 0 -7.1092 -0.6733 1.1143 H 0 0 0 0 0 0 -6.0655 -1.1477 2.4544 H 0 0 0 0 0 0 -7.9565 -2.6066 2.7926 H 0 0 0 0 0 0 -9.0953 -1.3434 2.3315 H 0 0 0 0 0 0 -7.4723 -1.5343 4.8828 H 0 0 0 0 0 0 -9.1761 -1.1296 4.7295 H 0 0 0 0 0 0 -7.1206 0.7528 4.9634 H 0 0 0 0 0 0 -8.6609 1.1266 4.2036 H 0 0 0 0 0 0 -7.1506 0.6409 2.8109 N 0 3 0 0 0 0 -7.8218 1.1505 2.2516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03975582 > 59.577 > 9.5916e-05 > 1 > ZINC03975582-3029 $$$$ ZINC03975586 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -8.2082 -1.3005 2.1668 C 0 0 0 0 0 0 -6.9735 -0.6351 2.7958 C 0 0 0 0 0 0 -7.9678 1.0569 4.3067 C 0 0 0 0 0 0 -8.7453 2.3824 4.2614 C 0 0 0 0 0 0 -5.9138 1.5915 3.0285 C 0 0 0 0 0 0 -5.4691 1.9301 1.5923 C 0 0 0 0 0 0 -4.1711 2.7491 1.5680 C 0 0 0 0 0 0 -3.7095 3.0893 0.1360 C 0 0 0 0 0 0 -2.4514 3.8498 0.1249 N 0 0 0 0 0 0 -1.2696 3.1587 0.0497 C 0 0 0 0 0 0 -1.1837 1.7610 0.2965 C 0 0 0 0 0 0 0.0380 1.0700 0.1906 C 0 0 0 0 0 0 1.2089 1.7580 -0.1641 C 0 0 0 0 0 0 1.1523 3.1408 -0.4043 C 0 0 0 0 0 0 -0.0711 3.8414 -0.2947 C 0 0 0 0 0 0 -0.0820 5.3058 -0.5335 C 0 0 0 0 0 0 0.9112 5.9202 -0.9332 O 0 0 0 0 0 0 -1.3627 5.9794 -0.2122 C 0 0 0 0 0 0 -2.5121 5.2189 0.1285 C 0 0 0 0 0 0 -3.6962 5.9316 0.4559 C 0 0 0 0 0 0 -3.7402 7.3381 0.4302 C 0 0 0 0 0 0 -2.5943 8.0838 0.0764 C 0 0 0 0 0 0 -1.4147 7.3907 -0.2399 C 0 0 0 0 0 0 -2.5447 9.4584 0.0228 O 0 0 0 0 0 0 -3.7301 10.1881 0.3032 C 0 0 0 0 0 0 -9.0791 -1.2782 2.8224 H 0 0 0 0 0 0 -8.4853 -0.8280 1.2233 H 0 0 0 0 0 0 -8.0048 -2.3505 1.9495 H 0 0 0 0 0 0 -6.1396 -0.7773 2.1071 H 0 0 0 0 0 0 -6.6871 -1.1496 3.7155 H 0 0 0 0 0 0 -8.6947 0.2578 4.4579 H 0 0 0 0 0 0 -7.3102 1.0269 5.1780 H 0 0 0 0 0 0 -9.4403 2.4144 3.4211 H 0 0 0 0 0 0 -9.3381 2.5061 5.1695 H 0 0 0 0 0 0 -8.0926 3.2529 4.1915 H 0 0 0 0 0 0 -5.1300 1.0459 3.5584 H 0 0 0 0 0 0 -6.0326 2.5319 3.5685 H 0 0 0 0 0 0 -6.2519 2.4959 1.0841 H 0 0 0 0 0 0 -5.3159 1.0223 1.0078 H 0 0 0 0 0 0 -3.3850 2.2001 2.0871 H 0 0 0 0 0 0 -4.3064 3.6680 2.1391 H 0 0 0 0 0 0 -4.4871 3.6367 -0.3980 H 0 0 0 0 0 0 -3.6045 2.1815 -0.4593 H 0 0 0 0 0 0 -2.0437 1.1753 0.5731 H 0 0 0 0 0 0 0.0783 0.0071 0.3790 H 0 0 0 0 0 0 2.1489 1.2303 -0.2491 H 0 0 0 0 0 0 2.0587 3.6677 -0.6708 H 0 0 0 0 0 0 -4.6057 5.4285 0.7366 H 0 0 0 0 0 0 -4.6685 7.8247 0.6856 H 0 0 0 0 0 0 -0.5338 7.9596 -0.5043 H 0 0 0 0 0 0 -3.5280 11.2543 0.2005 H 0 0 0 0 0 0 -4.5288 9.9356 -0.3955 H 0 0 0 0 0 0 -4.0726 10.0148 1.3241 H 0 0 0 0 0 0 -7.1852 0.8155 3.0621 N 0 3 0 0 0 0 -7.7512 1.1642 2.3007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 54 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03975586 > 45.5528 > 6.37573e-05 > 1 > ZINC03975586-3030 $$$$ ZINC03975650 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.4947 -3.5344 -4.5834 C 0 0 0 0 0 0 7.5576 -3.4393 -3.2561 C 0 0 0 0 0 0 5.3888 -3.9725 -2.1687 C 0 0 0 0 0 0 5.9109 -4.8205 -0.9719 C 0 0 2 0 0 0 6.8783 -4.4187 -0.6688 H 0 0 0 0 0 0 6.1351 -6.3056 -1.3628 C 0 0 0 0 0 0 6.6532 -7.1451 -0.1850 C 0 0 0 0 0 0 5.7011 -7.0564 1.0139 C 0 0 0 0 0 0 5.4881 -5.5934 1.4392 C 0 0 0 0 0 0 4.9833 -4.6947 0.2801 C 0 0 1 0 0 0 4.8483 -3.2238 0.6996 C 0 0 0 0 0 0 5.8470 -2.5807 1.4691 C 0 0 0 0 0 0 5.7430 -1.2104 1.7783 C 0 0 0 0 0 0 4.6632 -0.4537 1.2878 C 0 0 0 0 0 0 3.6779 -1.0677 0.4920 C 0 0 0 0 0 0 3.7504 -2.4555 0.2452 C 0 0 0 0 0 0 2.6647 -0.3073 -0.0378 O 0 0 0 0 0 0 2.5362 -0.1883 -1.3881 C 0 0 0 0 0 0 3.3108 -0.7211 -2.1980 O 0 0 0 0 0 0 1.3604 0.6458 -1.8031 C 0 0 0 0 0 0 0.5066 1.2082 -0.8189 C 0 0 0 0 0 0 -0.6064 1.9900 -1.1829 C 0 0 0 0 0 0 -0.8873 2.2239 -2.5394 C 0 0 0 0 0 0 -0.0536 1.6763 -3.5296 C 0 0 0 0 0 0 1.0628 0.8942 -3.1747 C 0 0 0 0 0 0 1.8269 0.4001 -4.1955 O 0 0 0 0 0 0 3.7292 -5.2287 -0.0980 O 0 0 0 0 0 0 5.2684 -2.4723 -4.4687 H 0 0 0 0 0 0 6.0853 -3.6577 -5.4927 H 0 0 0 0 0 0 4.5521 -4.0631 -4.7359 H 0 0 0 0 0 0 8.1458 -3.9252 -2.4773 H 0 0 0 0 0 0 8.1277 -3.5250 -4.1827 H 0 0 0 0 0 0 7.4778 -2.3789 -3.0092 H 0 0 0 0 0 0 4.3748 -4.2996 -2.4068 H 0 0 0 0 0 0 5.3074 -2.9199 -1.8958 H 0 0 0 0 0 0 5.2008 -6.7402 -1.7235 H 0 0 0 0 0 0 6.8502 -6.3929 -2.1798 H 0 0 0 0 0 0 6.7619 -8.1876 -0.4893 H 0 0 0 0 0 0 7.6488 -6.8083 0.1085 H 0 0 0 0 0 0 4.7458 -7.5205 0.7634 H 0 0 0 0 0 0 6.1037 -7.6298 1.8502 H 0 0 0 0 0 0 6.4436 -5.2341 1.8184 H 0 0 0 0 0 0 4.7992 -5.5500 2.2844 H 0 0 0 0 0 0 6.7112 -3.1170 1.8308 H 0 0 0 0 0 0 6.5038 -0.7313 2.3790 H 0 0 0 0 0 0 4.6023 0.6033 1.5069 H 0 0 0 0 0 0 2.9776 -2.9103 -0.3579 H 0 0 0 0 0 0 0.6858 1.0520 0.2350 H 0 0 0 0 0 0 -1.2468 2.4113 -0.4203 H 0 0 0 0 0 0 -1.7406 2.8236 -2.8225 H 0 0 0 0 0 0 -0.2723 1.8600 -4.5721 H 0 0 0 0 0 0 2.5821 -0.0707 -3.8687 H 0 0 0 0 0 0 3.1963 -5.3095 0.6823 H 0 0 0 0 0 0 6.2175 -4.0607 -3.3996 N 0 3 0 0 0 0 6.3588 -5.0472 -3.5726 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 54 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03975650 > 4_S_10_3_6_5 > 10_S_27_11_4_9 > 51.2328 > 9.5328e-05 > 1 > 4_S_10_3_6_5 > 10_S_27_11_4_9 > 4_S_10_3_6_5 > 10_S_27_11_4_9 > ZINC03975650-3031 $$$$ ZINC03976032 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.9630 0.4619 -5.2782 C 0 0 0 0 0 0 -1.6085 1.1611 -5.4036 C 0 0 0 0 0 0 -0.9314 1.0488 -4.1595 O 0 0 0 0 0 0 0.3379 1.5803 -4.0562 C 0 0 0 0 0 0 0.9957 2.2945 -5.0865 C 0 0 0 0 0 0 2.2946 2.7965 -4.8812 C 0 0 0 0 0 0 2.9453 2.5923 -3.6498 C 0 0 0 0 0 0 2.3023 1.8895 -2.6063 C 0 0 0 0 0 0 0.9978 1.3841 -2.8265 C 0 0 0 0 0 0 0.3166 0.6990 -1.8620 O 0 0 0 0 0 0 2.9906 1.6444 -1.3204 C 0 0 0 0 0 0 3.6326 2.5156 -0.6088 N 0 0 0 0 0 0 3.6329 3.8395 -0.9204 N 0 0 0 0 0 0 2.3871 4.5244 -0.5518 C 0 0 0 0 0 0 2.4152 5.0006 0.9110 C 0 0 0 0 0 0 4.8962 4.9366 0.9097 C 0 0 0 0 0 0 4.9011 4.4651 -0.5556 C 0 0 0 0 0 0 3.7086 6.2724 2.6111 C 0 0 0 0 0 0 2.7156 7.4069 2.7745 C 0 0 0 0 0 0 3.0228 8.6919 2.2752 C 0 0 0 0 0 0 2.0940 9.7417 2.4097 C 0 0 0 0 0 0 0.8587 9.5136 3.0449 C 0 0 0 0 0 0 0.5526 8.2367 3.5519 C 0 0 0 0 0 0 1.4791 7.1848 3.4199 C 0 0 0 0 0 0 -2.8382 -0.5930 -5.0326 H 0 0 0 0 0 0 -3.5702 0.9193 -4.4968 H 0 0 0 0 0 0 -3.5211 0.5224 -6.2128 H 0 0 0 0 0 0 -1.7604 2.2102 -5.6622 H 0 0 0 0 0 0 -1.0269 0.6927 -6.1993 H 0 0 0 0 0 0 0.5279 2.4656 -6.0444 H 0 0 0 0 0 0 2.7963 3.3305 -5.6758 H 0 0 0 0 0 0 3.9500 2.9646 -3.5122 H 0 0 0 0 0 0 -0.5090 0.4115 -2.2338 H 0 0 0 0 0 0 2.9344 0.6250 -0.9362 H 0 0 0 0 0 0 2.2590 5.3744 -1.2236 H 0 0 0 0 0 0 1.5242 3.8769 -0.7209 H 0 0 0 0 0 0 2.3230 4.1359 1.5712 H 0 0 0 0 0 0 1.5415 5.6276 1.0918 H 0 0 0 0 0 0 4.9391 4.0656 1.5671 H 0 0 0 0 0 0 5.7972 5.5208 1.1030 H 0 0 0 0 0 0 5.7243 3.7690 -0.7332 H 0 0 0 0 0 0 5.0672 5.3090 -1.2268 H 0 0 0 0 0 0 3.5129 5.4818 3.3385 H 0 0 0 0 0 0 4.7008 6.6646 2.8427 H 0 0 0 0 0 0 3.9702 8.8949 1.7958 H 0 0 0 0 0 0 2.3278 10.7287 2.0338 H 0 0 0 0 0 0 0.1484 10.3222 3.1527 H 0 0 0 0 0 0 -0.3935 8.0699 4.0489 H 0 0 0 0 0 0 1.2269 6.2138 3.8238 H 0 0 0 0 0 0 3.6769 5.7306 1.2302 N 0 3 0 0 0 0 3.6912 6.5354 0.6207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03976032 > 49.6032 > 4.81691e-05 > 1 > ZINC03976032-3032 $$$$ ZINC03976052 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.4155 -0.5510 1.5209 C 0 0 0 0 0 0 1.1037 0.5321 0.9092 O 0 0 0 0 0 0 0.3678 1.4577 0.1917 C 0 0 0 0 0 0 -1.0290 1.3326 -0.0236 C 0 0 0 0 0 0 -1.7275 2.2786 -0.7963 C 0 0 0 0 0 0 -1.0420 3.3623 -1.3697 C 0 0 0 0 0 0 0.3417 3.5015 -1.1638 C 0 0 0 0 0 0 1.0523 2.5655 -0.3808 C 0 0 0 0 0 0 2.3843 2.7449 -0.2052 N 0 0 0 0 0 0 3.0241 2.6789 1.1060 C 0 0 0 0 0 0 4.1220 1.6020 1.1351 C 0 0 0 0 0 0 4.3828 1.8132 -1.3066 C 0 0 0 0 0 0 3.2908 2.8967 -1.3375 C 0 0 0 0 0 0 6.2067 0.8178 0.0281 C 0 0 0 0 0 0 7.2344 1.1210 1.1339 C 0 0 0 0 0 0 8.4448 0.1715 1.0755 C 0 0 0 0 0 0 9.4234 0.4710 2.1273 N 0 0 0 0 0 0 10.4310 1.3369 1.9913 C 0 0 0 0 0 0 10.6360 2.0218 0.9894 O 0 0 0 0 0 0 11.2995 1.4048 3.2494 C 0 0 1 0 0 0 12.2809 1.0142 2.9777 H 0 0 0 0 0 0 11.4581 2.8603 3.7658 C 0 0 0 0 0 0 10.3088 3.3077 4.6458 C 0 0 0 0 0 0 9.6855 2.4546 5.4694 C 0 0 0 0 0 0 10.0987 0.9999 5.5620 C 0 0 0 0 0 0 10.5760 0.4145 4.2055 C 0 0 1 0 0 0 11.2086 -0.4536 4.3950 H 0 0 0 0 0 0 9.4040 -0.0692 3.3486 C 0 0 0 0 0 0 8.5418 -0.8461 3.7580 O 0 0 0 0 0 0 1.1275 -1.1659 2.0713 H 0 0 0 0 0 0 -0.3324 -0.1993 2.2331 H 0 0 0 0 0 0 -0.0638 -1.1906 0.7784 H 0 0 0 0 0 0 -1.5967 0.5119 0.3870 H 0 0 0 0 0 0 -2.7920 2.1699 -0.9519 H 0 0 0 0 0 0 -1.5785 4.0894 -1.9629 H 0 0 0 0 0 0 0.8499 4.3488 -1.5999 H 0 0 0 0 0 0 3.4485 3.6583 1.3323 H 0 0 0 0 0 0 2.2878 2.4905 1.8901 H 0 0 0 0 0 0 3.6711 0.6101 1.0729 H 0 0 0 0 0 0 4.6326 1.6507 2.0966 H 0 0 0 0 0 0 3.9342 0.8371 -1.5030 H 0 0 0 0 0 0 5.0953 2.0011 -2.1116 H 0 0 0 0 0 0 2.7420 2.8311 -2.2795 H 0 0 0 0 0 0 3.7326 3.8942 -1.3080 H 0 0 0 0 0 0 5.8250 -0.2006 0.1266 H 0 0 0 0 0 0 6.7277 0.8559 -0.9306 H 0 0 0 0 0 0 7.5854 2.1505 1.0409 H 0 0 0 0 0 0 6.7768 1.0335 2.1200 H 0 0 0 0 0 0 8.1155 -0.8656 1.1700 H 0 0 0 0 0 0 8.9310 0.2366 0.0996 H 0 0 0 0 0 0 11.5572 3.5582 2.9323 H 0 0 0 0 0 0 12.3791 2.9533 4.3425 H 0 0 0 0 0 0 10.0523 4.3585 4.6430 H 0 0 0 0 0 0 8.9157 2.8030 6.1448 H 0 0 0 0 0 0 9.2644 0.4204 5.9616 H 0 0 0 0 0 0 10.8957 0.9232 6.3025 H 0 0 0 0 0 0 5.0780 1.7842 0.0086 N 0 3 0 0 0 0 5.4670 2.7090 0.1197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 57 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 57 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03976052 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 71.7931 > 6.00545e-05 > 1 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > ZINC03976052-3033 $$$$ ZINC03976212 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.3770 11.4461 -3.9433 C 0 0 0 0 0 0 -5.3263 10.6261 -4.3958 C 0 0 0 0 0 0 -5.2628 9.2771 -3.9976 C 0 0 0 0 0 0 -6.2508 8.7449 -3.1399 C 0 0 0 0 0 0 -7.3089 9.5684 -2.6958 C 0 0 0 0 0 0 -7.3691 10.9169 -3.0967 C 0 0 0 0 0 0 -6.1745 7.2992 -2.6891 C 0 0 0 0 0 0 -5.9199 5.8685 -0.6958 C 0 0 0 0 0 0 -5.3887 5.7921 0.7441 C 0 0 0 0 0 0 -3.9581 6.1207 0.7661 N 0 0 0 0 0 0 -3.6993 7.4820 0.2747 C 0 0 0 0 0 0 -4.2275 7.6263 -1.1693 C 0 0 0 0 0 0 -3.0240 5.1432 0.8841 C 0 0 0 0 0 0 -3.3407 3.9615 0.7853 O 0 0 0 0 0 0 -1.6850 5.6140 1.2136 C 0 0 0 0 0 0 -0.5338 4.9989 0.8606 C 0 0 0 0 0 0 -0.2986 3.8168 0.0081 C 0 0 0 0 0 0 -1.0340 3.5608 -1.1707 C 0 0 0 0 0 0 -0.7719 2.4121 -1.9409 C 0 0 0 0 0 0 0.2286 1.5073 -1.5391 C 0 0 0 0 0 0 0.9780 1.7429 -0.3641 C 0 0 0 0 0 0 0.7034 2.9029 0.3973 C 0 0 0 0 0 0 2.0284 0.7957 0.0619 N 0 3 0 0 0 0 2.2211 -0.2013 -0.6262 O 0 0 0 0 0 0 2.6598 1.0538 1.0816 O 0 5 0 0 0 0 -6.4284 12.4804 -4.2559 H 0 0 0 0 0 0 -4.5741 11.0356 -5.0566 H 0 0 0 0 0 0 -4.4521 8.6632 -4.3653 H 0 0 0 0 0 0 -8.0907 9.1817 -2.0570 H 0 0 0 0 0 0 -8.1814 11.5494 -2.7643 H 0 0 0 0 0 0 -5.5580 6.7159 -3.3761 H 0 0 0 0 0 0 -7.1804 6.8782 -2.7452 H 0 0 0 0 0 0 -5.4519 5.0865 -1.2983 H 0 0 0 0 0 0 -6.9924 5.6653 -0.6984 H 0 0 0 0 0 0 -5.5977 4.8070 1.1693 H 0 0 0 0 0 0 -5.9220 6.4938 1.3875 H 0 0 0 0 0 0 -4.1974 8.1933 0.9359 H 0 0 0 0 0 0 -2.6458 7.7634 0.2900 H 0 0 0 0 0 0 -3.6086 7.0282 -1.8413 H 0 0 0 0 0 0 -4.1117 8.6649 -1.4834 H 0 0 0 0 0 0 -1.5944 6.4978 1.8282 H 0 0 0 0 0 0 0.3753 5.4514 1.2322 H 0 0 0 0 0 0 -1.8013 4.2435 -1.4984 H 0 0 0 0 0 0 -1.3379 2.2196 -2.8409 H 0 0 0 0 0 0 0.4219 0.6264 -2.1354 H 0 0 0 0 0 0 1.2686 3.0862 1.3003 H 0 0 0 0 0 0 -5.6513 7.1996 -1.3028 N 0 3 0 0 0 0 -6.1917 7.8681 -0.7710 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 47 48 1 0 0 0 M CHG 3 23 1 25 -1 47 1 M END > ZINC03976212 > 65.0741 > 6.8927e-05 > 1 > ZINC03976212-3034 $$$$ ZINC03976985 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.0222 -0.8560 -3.9591 C 0 0 0 0 0 0 -2.6637 0.4752 -3.2718 C 0 0 0 0 0 0 -4.0545 0.1499 -1.1963 C 0 0 0 0 0 0 -5.0954 1.2370 -1.5105 C 0 0 0 0 0 0 -1.6269 -0.3652 -1.1592 C 0 0 0 0 0 0 -0.2704 0.2903 -1.3674 C 0 0 0 0 0 0 0.8042 -0.3589 -2.0258 C 0 0 0 0 0 0 2.0529 0.2971 -2.1805 C 0 0 0 0 0 0 2.2440 1.6126 -1.6963 C 0 0 0 0 0 0 1.1588 2.2405 -1.0629 C 0 0 0 0 0 0 -0.0626 1.5983 -0.8992 C 0 0 0 0 0 0 -0.9958 2.3981 -0.3027 O 0 0 0 0 0 0 -0.3916 3.6096 -0.0700 C 0 0 0 0 0 0 -1.0327 4.6883 0.4152 C 0 0 0 0 0 0 -2.4418 4.7154 0.8509 C 0 0 0 0 0 0 -3.0229 3.5865 1.4757 C 0 0 0 0 0 0 -4.3783 3.5881 1.8545 C 0 0 0 0 0 0 -5.1737 4.7194 1.6039 C 0 0 0 0 0 0 -4.6101 5.8474 0.9810 C 0 0 0 0 0 0 -3.2506 5.8531 0.6020 C 0 0 0 0 0 0 -2.6826 7.0925 -0.0704 C 0 0 0 0 0 0 1.0128 3.5849 -0.5115 C 0 0 0 0 0 0 1.8459 4.4856 -0.4645 O 0 0 0 0 0 0 0.6295 -1.6149 -2.5261 O 0 0 0 0 0 0 -2.9456 -0.7504 -5.0424 H 0 0 0 0 0 0 -2.3467 -1.6643 -3.6776 H 0 0 0 0 0 0 -4.0435 -1.1737 -3.7491 H 0 0 0 0 0 0 -3.3268 1.2590 -3.6389 H 0 0 0 0 0 0 -1.6672 0.7810 -3.5947 H 0 0 0 0 0 0 -4.4138 -0.8300 -1.5137 H 0 0 0 0 0 0 -3.9648 0.0958 -0.1098 H 0 0 0 0 0 0 -6.0258 1.0377 -0.9762 H 0 0 0 0 0 0 -4.7559 2.2269 -1.2002 H 0 0 0 0 0 0 -5.3480 1.2789 -2.5704 H 0 0 0 0 0 0 -1.6454 -1.3939 -1.5189 H 0 0 0 0 0 0 -1.7727 -0.4261 -0.0798 H 0 0 0 0 0 0 2.8757 -0.1958 -2.6801 H 0 0 0 0 0 0 3.1871 2.1283 -1.8190 H 0 0 0 0 0 0 -0.4705 5.6043 0.5411 H 0 0 0 0 0 0 -2.4225 2.7194 1.7051 H 0 0 0 0 0 0 -4.8064 2.7319 2.3557 H 0 0 0 0 0 0 -6.2127 4.7317 1.9029 H 0 0 0 0 0 0 -5.2300 6.7152 0.8026 H 0 0 0 0 0 0 -2.2118 6.8390 -1.0204 H 0 0 0 0 0 0 -3.4608 7.8291 -0.2731 H 0 0 0 0 0 0 -1.9385 7.5656 0.5712 H 0 0 0 0 0 0 1.4224 -2.0067 -2.8723 H 0 0 0 0 0 0 -2.7150 0.4383 -1.7794 N 0 3 0 0 0 0 -2.5019 1.3818 -1.4790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03976985 > 51.3927 > 0.000100228 > 1 > ZINC03976985-3035 $$$$ ZINC03977026 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.4534 0.4245 2.8976 C 0 0 0 0 0 0 -1.9786 0.8035 1.4790 C 0 0 1 0 0 0 -1.8121 -0.1245 0.9274 H 0 0 0 0 0 0 -3.1000 1.5899 0.7640 C 0 0 0 0 0 0 -2.7046 1.9840 -0.6631 C 0 0 0 0 0 0 -1.3841 2.7577 -0.6424 C 0 0 0 0 0 0 -0.2910 1.9503 0.0746 C 0 0 0 0 0 0 0.4154 0.9567 2.2263 C 0 0 0 0 0 0 1.6088 1.8896 2.3798 C 0 0 0 0 0 0 2.9163 1.5271 1.9668 C 0 0 0 0 0 0 4.0034 2.4189 2.1531 C 0 0 0 0 0 0 3.8030 3.6882 2.7425 C 0 0 0 0 0 0 2.4967 4.0310 3.1276 C 0 0 0 0 0 0 1.4267 3.1611 2.9526 C 0 0 0 0 0 0 0.2399 3.7105 3.3538 O 0 0 0 0 0 0 0.5199 4.9771 3.8082 C 0 0 0 0 0 0 -0.4015 5.8525 4.2523 C 0 0 0 0 0 0 -1.8245 5.7252 4.3561 C 0 0 0 0 0 0 -2.6830 6.6525 4.8888 C 0 0 0 0 0 0 -4.0458 6.2350 4.8539 C 0 0 0 0 0 0 -4.2092 4.9937 4.2965 C 0 0 0 0 0 0 -2.6868 4.3080 3.8018 S 0 0 0 0 0 0 1.9631 5.2551 3.7142 C 0 0 0 0 0 0 2.5682 6.2775 4.0255 O 0 0 0 0 0 0 3.1278 0.3171 1.3751 O 0 0 0 0 0 0 -3.4511 -0.0171 2.8658 H 0 0 0 0 0 0 -1.8162 -0.3250 3.3676 H 0 0 0 0 0 0 -2.5090 1.2898 3.5589 H 0 0 0 0 0 0 -3.3546 2.4869 1.3317 H 0 0 0 0 0 0 -4.0126 0.9917 0.7264 H 0 0 0 0 0 0 -3.4900 2.5899 -1.1189 H 0 0 0 0 0 0 -2.6069 1.0919 -1.2847 H 0 0 0 0 0 0 -1.5247 3.7219 -0.1498 H 0 0 0 0 0 0 -1.0719 2.9828 -1.6640 H 0 0 0 0 0 0 -0.0621 1.0441 -0.4899 H 0 0 0 0 0 0 0.6222 2.5468 0.0769 H 0 0 0 0 0 0 0.1114 0.7168 3.2439 H 0 0 0 0 0 0 0.6971 0.0133 1.7570 H 0 0 0 0 0 0 5.0019 2.1436 1.8420 H 0 0 0 0 0 0 4.6217 4.3809 2.8846 H 0 0 0 0 0 0 -0.0248 6.8166 4.5698 H 0 0 0 0 0 0 -2.3884 7.6079 5.3006 H 0 0 0 0 0 0 -4.8463 6.8533 5.2371 H 0 0 0 0 0 0 -5.1326 4.4484 4.1566 H 0 0 0 0 0 0 4.0428 0.1222 1.2115 H 0 0 0 0 0 0 -0.6996 1.5855 1.4635 N 0 3 2 0 0 0 -0.8871 2.4559 1.9441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 46 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 46 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 23 24 2 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03977026 > 2_S_46_4_1_3 > 46_R_2_8_7_47 > 54.131 > 0.000152922 > 1 > 2_S_46_4_1_3 > 46_R_2_8_7_47 > 2_S_46_4_1_3 > 46_R_2_8_7_47 > ZINC03977026-3036 $$$$ ZINC03977034 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.0556 -0.9762 2.2289 C 0 0 0 0 0 0 2.1283 -0.4061 1.1751 C 0 0 0 0 0 0 1.4143 -1.2702 0.3219 C 0 0 0 0 0 0 0.5564 -0.7381 -0.6579 C 0 0 0 0 0 0 0.4095 0.6562 -0.7867 C 0 0 0 0 0 0 1.1161 1.5337 0.0657 C 0 0 0 0 0 0 1.9790 0.9898 1.0413 C 0 0 0 0 0 0 1.0012 2.9993 -0.0304 C 0 0 0 0 0 0 -0.0885 3.7752 -0.2160 C 0 0 0 0 0 0 -1.5135 3.3759 -0.2609 C 0 0 0 0 0 0 -2.0272 2.2662 -0.1505 O 0 0 0 0 0 0 -2.2076 4.6425 -0.4559 C 0 0 0 0 0 0 -3.5789 4.9185 -0.5811 C 0 0 0 0 0 0 -3.9669 6.2644 -0.7641 C 0 0 0 0 0 0 -2.9941 7.2939 -0.8152 C 0 0 0 0 0 0 -1.6135 6.9907 -0.6751 C 0 0 0 0 0 0 -1.2442 5.6427 -0.4998 C 0 0 0 0 0 0 0.0207 5.1405 -0.3518 O 0 0 0 0 0 0 -0.5574 8.0835 -0.7019 C 0 0 0 0 0 0 -0.4061 8.3094 -3.1750 C 0 0 0 0 0 0 -0.6995 9.2594 -4.3489 C 0 0 0 0 0 0 0.0233 10.4678 -4.1520 O 0 0 0 0 0 0 -0.3630 11.1616 -2.9729 C 0 0 0 0 0 0 -0.0597 10.2746 -1.7521 C 0 0 0 0 0 0 -3.3897 8.5865 -1.0276 O 0 0 0 0 0 0 4.0603 -1.0949 1.8225 H 0 0 0 0 0 0 3.1109 -0.3200 3.0979 H 0 0 0 0 0 0 2.7061 -1.9518 2.5685 H 0 0 0 0 0 0 1.5213 -2.3419 0.4140 H 0 0 0 0 0 0 0.0092 -1.4012 -1.3122 H 0 0 0 0 0 0 -0.2472 1.0393 -1.5532 H 0 0 0 0 0 0 2.5296 1.6472 1.6987 H 0 0 0 0 0 0 1.9521 3.5103 -0.0114 H 0 0 0 0 0 0 -4.3074 4.1197 -0.5388 H 0 0 0 0 0 0 -5.0196 6.4884 -0.8700 H 0 0 0 0 0 0 -0.6708 8.6611 0.2170 H 0 0 0 0 0 0 0.4490 7.6614 -0.6888 H 0 0 0 0 0 0 0.6478 8.0248 -3.1855 H 0 0 0 0 0 0 -0.9819 7.3908 -3.3005 H 0 0 0 0 0 0 -1.7681 9.4646 -4.4353 H 0 0 0 0 0 0 -0.3852 8.8062 -5.2899 H 0 0 0 0 0 0 -1.4209 11.4269 -3.0175 H 0 0 0 0 0 0 0.1970 12.0955 -2.9104 H 0 0 0 0 0 0 -0.3888 10.7802 -0.8425 H 0 0 0 0 0 0 1.0182 10.1260 -1.6619 H 0 0 0 0 0 0 -4.3288 8.6935 -0.9090 H 0 0 0 0 0 0 -0.7389 8.9615 -1.8815 N 0 3 0 0 0 0 -1.7437 9.1317 -1.8714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 47 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03977034 > 58.1218 > 8.76784e-05 > 1 > ZINC03977034-3037 $$$$ ZINC03977061 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.8208 -2.6790 -2.6437 C 0 0 0 0 0 0 0.3342 -2.1299 -1.2949 C 0 0 1 0 0 0 -0.7390 -2.3227 -1.2377 H 0 0 0 0 0 0 1.0154 -2.8506 -0.1176 C 0 0 0 0 0 0 0.5530 -2.2598 1.2228 C 0 0 0 0 0 0 0.7690 -0.7370 1.2639 C 0 0 0 0 0 0 0.5655 -0.6091 -1.1935 C 0 0 0 0 0 0 0.0814 1.4089 0.1891 C 0 0 0 0 0 0 1.4640 2.0503 0.1520 C 0 0 0 0 0 0 2.1755 2.3663 1.3384 C 0 0 0 0 0 0 3.4468 2.9910 1.2746 C 0 0 0 0 0 0 4.0317 3.3079 0.0280 C 0 0 0 0 0 0 3.3114 2.9839 -1.1328 C 0 0 0 0 0 0 2.0618 2.3758 -1.0805 C 0 0 0 0 0 0 1.5531 2.1364 -2.3284 O 0 0 0 0 0 0 2.4836 2.5845 -3.2353 C 0 0 0 0 0 0 2.3634 2.4888 -4.5731 C 0 0 0 0 0 0 1.3113 1.9388 -5.3747 C 0 0 0 0 0 0 1.2859 1.8786 -6.7447 C 0 0 0 0 0 0 0.1014 1.2704 -7.2544 C 0 0 0 0 0 0 -0.7614 0.8742 -6.2662 C 0 0 0 0 0 0 -0.1357 1.2414 -4.6830 S 0 0 0 0 0 0 3.6460 3.1607 -2.5408 C 0 0 0 0 0 0 4.6634 3.6503 -3.0251 O 0 0 0 0 0 0 1.6378 2.0534 2.5528 O 0 0 0 0 0 0 0.6247 -3.7491 -2.7283 H 0 0 0 0 0 0 0.3160 -2.1917 -3.4794 H 0 0 0 0 0 0 1.8937 -2.5320 -2.7771 H 0 0 0 0 0 0 2.1006 -2.7644 -0.2020 H 0 0 0 0 0 0 0.7930 -3.9191 -0.1473 H 0 0 0 0 0 0 1.0975 -2.7337 2.0418 H 0 0 0 0 0 0 -0.5001 -2.4952 1.3865 H 0 0 0 0 0 0 1.8380 -0.5163 1.2503 H 0 0 0 0 0 0 0.3779 -0.3404 2.2026 H 0 0 0 0 0 0 0.0343 -0.1073 -2.0033 H 0 0 0 0 0 0 1.6263 -0.3893 -1.3269 H 0 0 0 0 0 0 -0.5124 1.8082 -0.6349 H 0 0 0 0 0 0 -0.4400 1.7203 1.0955 H 0 0 0 0 0 0 3.9907 3.2312 2.1779 H 0 0 0 0 0 0 5.0025 3.7810 -0.0376 H 0 0 0 0 0 0 3.1891 2.8839 -5.1508 H 0 0 0 0 0 0 2.0656 2.2465 -7.3972 H 0 0 0 0 0 0 -0.0728 1.1503 -8.3149 H 0 0 0 0 0 0 -1.7255 0.3975 -6.3794 H 0 0 0 0 0 0 2.1158 2.4281 3.2839 H 0 0 0 0 0 0 0.0956 -0.0776 0.1136 N 0 3 2 0 0 0 -0.8750 -0.3475 0.1807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 46 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 46 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 23 24 2 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03977061 > 2_S_7_4_1_3 > 46_R_8_7_6_47 > 48.9623 > 0.000103936 > 1 > 2_S_7_4_1_3 > 46_R_8_7_6_47 > 2_S_7_4_1_3 > 46_R_8_7_6_47 > ZINC03977061-3038 $$$$ ZINC03977085 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.4723 7.9364 2.1733 C 0 0 0 0 0 0 2.7623 6.5700 2.2168 C 0 0 0 0 0 0 0.7314 7.2596 0.8945 C 0 0 0 0 0 0 -0.2238 7.2848 2.0993 C 0 0 0 0 0 0 2.5826 6.0493 -0.2183 C 0 0 0 0 0 0 3.3527 4.7405 -0.1656 C 0 0 0 0 0 0 4.7690 4.6834 -0.1936 C 0 0 0 0 0 0 5.4381 3.4328 -0.1638 C 0 0 0 0 0 0 4.7070 2.2242 -0.0927 C 0 0 0 0 0 0 3.3057 2.3092 -0.0461 C 0 0 0 0 0 0 2.6441 3.5307 -0.0794 C 0 0 0 0 0 0 1.2878 3.3916 0.0165 O 0 0 0 0 0 0 1.0303 2.0452 0.1098 C 0 0 0 0 0 0 -0.1977 1.5114 0.2482 C 0 0 0 0 0 0 -1.4779 2.1498 0.3312 C 0 0 0 0 0 0 -2.6894 1.5190 0.4543 C 0 0 0 0 0 0 -3.7875 2.4266 0.5112 C 0 0 0 0 0 0 -3.3997 3.7386 0.4305 C 0 0 0 0 0 0 -1.6710 3.8886 0.2817 S 0 0 0 0 0 0 2.2841 1.2729 0.0631 C 0 0 0 0 0 0 2.4372 0.0560 0.1275 O 0 0 0 0 0 0 5.4902 5.8399 -0.2303 O 0 0 0 0 0 0 2.7729 8.7721 2.1991 H 0 0 0 0 0 0 4.1238 8.0478 3.0414 H 0 0 0 0 0 0 4.1062 8.0468 1.2930 H 0 0 0 0 0 0 2.1938 6.4904 3.1438 H 0 0 0 0 0 0 3.5151 5.7833 2.2862 H 0 0 0 0 0 0 1.1046 8.2627 0.6824 H 0 0 0 0 0 0 0.1449 6.9686 0.0209 H 0 0 0 0 0 0 0.2453 7.6967 2.9934 H 0 0 0 0 0 0 -1.0891 7.9140 1.8842 H 0 0 0 0 0 0 -0.6031 6.2903 2.3390 H 0 0 0 0 0 0 3.2253 6.8895 -0.4816 H 0 0 0 0 0 0 1.8708 5.9544 -1.0399 H 0 0 0 0 0 0 6.5183 3.3847 -0.1883 H 0 0 0 0 0 0 5.2041 1.2637 -0.0637 H 0 0 0 0 0 0 -0.2411 0.4318 0.3155 H 0 0 0 0 0 0 -2.8301 0.4480 0.5037 H 0 0 0 0 0 0 -4.8098 2.0865 0.6053 H 0 0 0 0 0 0 -4.0309 4.6167 0.4432 H 0 0 0 0 0 0 6.4231 5.7075 -0.3504 H 0 0 0 0 0 0 1.8602 6.3017 1.0564 N 0 3 0 0 0 0 1.4217 5.4110 1.2535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 42 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 42 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 20 21 2 0 0 0 22 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03977085 > 46.4539 > 6.96845e-05 > 1 > ZINC03977085-3039 $$$$ ZINC03977099 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.7819 1.5273 -2.0495 C 0 0 0 0 0 0 1.3526 1.6661 -1.6529 C 0 0 0 0 0 0 0.3021 0.7975 -1.5740 C 0 0 0 0 0 0 -0.8077 1.5602 -1.1158 C 0 0 0 0 0 0 -0.3608 2.8424 -0.9511 C 0 0 0 0 0 0 0.9567 2.9117 -1.2774 O 0 0 0 0 0 0 -1.0209 4.0303 -0.5009 C 0 0 0 0 0 0 -0.5842 5.2353 -0.0769 C 0 0 0 0 0 0 0.8080 5.7003 0.1289 C 0 0 0 0 0 0 1.8742 5.1033 0.0143 O 0 0 0 0 0 0 0.6330 7.0781 0.5722 C 0 0 0 0 0 0 1.5871 8.0510 0.9130 C 0 0 0 0 0 0 1.1200 9.3209 1.3186 C 0 0 0 0 0 0 -0.2699 9.5916 1.3739 C 0 0 0 0 0 0 -1.2150 8.5941 1.0174 C 0 0 0 0 0 0 -0.7320 7.3317 0.6211 C 0 0 0 0 0 0 -1.4683 6.2397 0.2488 O 0 0 0 0 0 0 -2.7071 8.8789 1.0539 C 0 0 0 0 0 0 -3.0535 8.4648 3.4731 C 0 0 0 0 0 0 -4.3683 10.2222 2.3008 C 0 0 0 0 0 0 -4.5257 11.1134 3.5177 C 0 0 0 0 0 0 -5.4187 10.7585 4.5527 C 0 0 0 0 0 0 -5.5460 11.5821 5.6877 C 0 0 0 0 0 0 -4.7856 12.7621 5.7916 C 0 0 0 0 0 0 -3.8993 13.1225 4.7590 C 0 0 0 0 0 0 -3.7692 12.3012 3.6227 C 0 0 0 0 0 0 -0.7080 10.8148 1.8011 O 0 0 0 0 0 0 2.9314 1.8617 -3.0760 H 0 0 0 0 0 0 3.4227 2.1270 -1.4024 H 0 0 0 0 0 0 3.1080 0.4896 -1.9791 H 0 0 0 0 0 0 0.3303 -0.2561 -1.8125 H 0 0 0 0 0 0 -1.8112 1.2072 -0.9286 H 0 0 0 0 0 0 -2.0945 3.9406 -0.5606 H 0 0 0 0 0 0 2.6442 7.8250 0.8656 H 0 0 0 0 0 0 1.8452 10.0758 1.5908 H 0 0 0 0 0 0 -2.9082 9.5881 0.2492 H 0 0 0 0 0 0 -3.2874 7.9807 0.8361 H 0 0 0 0 0 0 -2.0893 7.9560 3.5104 H 0 0 0 0 0 0 -3.1886 8.9481 4.4416 H 0 0 0 0 0 0 -3.8294 7.7060 3.3621 H 0 0 0 0 0 0 -4.3791 10.8667 1.4198 H 0 0 0 0 0 0 -5.2222 9.5491 2.2044 H 0 0 0 0 0 0 -6.0173 9.8603 4.4900 H 0 0 0 0 0 0 -6.2320 11.3152 6.4802 H 0 0 0 0 0 0 -4.8886 13.3963 6.6617 H 0 0 0 0 0 0 -3.3252 14.0354 4.8408 H 0 0 0 0 0 0 -3.0887 12.6003 2.8373 H 0 0 0 0 0 0 0.0041 11.4436 1.8770 H 0 0 0 0 0 0 -3.1030 9.4510 2.3629 N 0 3 2 0 0 0 -2.3705 10.1363 2.5374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 49 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03977099 > 49_R_18_20_19_50 > 28.9279 > 5.4456e-05 > 1 > 49_R_18_20_19_50 > 49_R_18_20_19_50 > ZINC03977099-3040 $$$$ ZINC03977100 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.5639 4.5939 -0.3174 C 0 0 0 0 0 0 -2.0943 4.7829 -0.4789 C 0 0 0 0 0 0 -1.3150 5.8771 -0.7237 C 0 0 0 0 0 0 0.0280 5.4122 -0.7555 C 0 0 0 0 0 0 -0.0206 4.0657 -0.5284 C 0 0 0 0 0 0 -1.3182 3.6671 -0.3671 O 0 0 0 0 0 0 1.0017 3.0719 -0.4476 C 0 0 0 0 0 0 0.8759 1.7448 -0.2727 C 0 0 0 0 0 0 1.9977 0.7952 -0.2054 C 0 0 0 0 0 0 3.2013 1.0251 -0.2878 O 0 0 0 0 0 0 1.3302 -0.4922 -0.0440 C 0 0 0 0 0 0 1.8463 -1.7952 0.0542 C 0 0 0 0 0 0 0.9249 -2.8616 0.1755 C 0 0 0 0 0 0 -0.4714 -2.6122 0.2018 C 0 0 0 0 0 0 -0.9645 -1.2860 0.1211 C 0 0 0 0 0 0 -0.0361 -0.2403 -0.0114 C 0 0 0 0 0 0 -0.3254 1.0888 -0.1519 O 0 0 0 0 0 0 -2.4453 -0.9581 0.1598 C 0 0 0 0 0 0 -3.1353 -1.7271 -2.0840 C 0 0 0 0 0 0 -4.0576 0.3836 -1.1497 C 0 0 0 0 0 0 -4.2178 1.0859 -2.4837 C 0 0 0 0 0 0 -3.2834 2.0688 -2.8777 C 0 0 0 0 0 0 -3.4199 2.7155 -4.1204 C 0 0 0 0 0 0 -4.4878 2.3818 -4.9744 C 0 0 0 0 0 0 -5.4223 1.4037 -4.5849 C 0 0 0 0 0 0 -5.2899 0.7562 -3.3414 C 0 0 0 0 0 0 -1.3493 -3.6525 0.2826 O 0 0 0 0 0 0 -4.0458 4.4564 -1.2854 H 0 0 0 0 0 0 -3.7836 3.7267 0.3042 H 0 0 0 0 0 0 -4.0132 5.4667 0.1575 H 0 0 0 0 0 0 -1.6652 6.8911 -0.8577 H 0 0 0 0 0 0 0.9220 5.9970 -0.9206 H 0 0 0 0 0 0 2.0077 3.4610 -0.5335 H 0 0 0 0 0 0 2.9134 -1.9707 0.0270 H 0 0 0 0 0 0 1.3064 -3.8716 0.2397 H 0 0 0 0 0 0 -3.0365 -1.7857 0.5552 H 0 0 0 0 0 0 -2.5648 -0.1377 0.8696 H 0 0 0 0 0 0 -3.9631 -2.3451 -1.7329 H 0 0 0 0 0 0 -3.3568 -1.4126 -3.1047 H 0 0 0 0 0 0 -2.2469 -2.3581 -2.1343 H 0 0 0 0 0 0 -4.9770 -0.1333 -0.8680 H 0 0 0 0 0 0 -3.8895 1.1569 -0.3975 H 0 0 0 0 0 0 -2.4596 2.3484 -2.2359 H 0 0 0 0 0 0 -2.7091 3.4740 -4.4199 H 0 0 0 0 0 0 -4.5943 2.8818 -5.9276 H 0 0 0 0 0 0 -6.2449 1.1566 -5.2424 H 0 0 0 0 0 0 -6.0228 0.0130 -3.0590 H 0 0 0 0 0 0 -0.9340 -4.4908 0.4491 H 0 0 0 0 0 0 -2.9163 -0.5620 -1.1886 N 0 3 1 0 0 0 -2.1573 -0.0265 -1.5878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 49 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03977100 > 49_S_18_20_19_50 > 23.7028 > 5.97496e-05 > 1 > 49_S_18_20_19_50 > 49_S_18_20_19_50 > ZINC03977100-3041 $$$$ ZINC03977118 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.7490 9.2710 4.1396 C 0 0 0 0 0 0 -3.3629 8.2758 3.0388 C 0 0 0 0 0 0 -1.8542 7.9876 3.0102 C 0 0 0 0 0 0 -1.4693 6.9864 1.9040 C 0 0 0 0 0 0 0.5971 6.0586 2.9320 C 0 0 0 0 0 0 0.3961 6.2186 0.4744 C 0 0 0 0 0 0 1.8679 6.4706 0.1905 C 0 0 0 0 0 0 2.4185 7.7762 0.2597 C 0 0 0 0 0 0 3.7873 7.9984 -0.0358 C 0 0 0 0 0 0 4.6288 6.9211 -0.3956 C 0 0 0 0 0 0 4.0640 5.6358 -0.4429 C 0 0 0 0 0 0 2.7224 5.4081 -0.1569 C 0 0 0 0 0 0 2.3929 4.0845 -0.2567 O 0 0 0 0 0 0 3.5321 3.4091 -0.6248 C 0 0 0 0 0 0 3.6243 2.0758 -0.8006 C 0 0 0 0 0 0 2.5457 1.0745 -0.6894 C 0 0 0 0 0 0 2.9040 -0.2819 -0.5432 C 0 0 0 0 0 0 1.9152 -1.2725 -0.3991 C 0 0 0 0 0 0 0.5531 -0.9194 -0.3930 C 0 0 0 0 0 0 0.1698 0.4360 -0.5353 C 0 0 0 0 0 0 1.1725 1.4150 -0.6809 C 0 0 0 0 0 0 -1.1353 0.8792 -0.5375 O 0 0 0 0 0 0 -2.1684 -0.0965 -0.5096 C 0 0 0 0 0 0 4.6597 4.3439 -0.7654 C 0 0 0 0 0 0 5.8254 4.0996 -1.0671 O 0 0 0 0 0 0 1.6241 8.8205 0.6445 O 0 0 0 0 0 0 -3.4869 8.8956 5.1296 H 0 0 0 0 0 0 -3.2521 10.2324 4.0033 H 0 0 0 0 0 0 -4.8242 9.4565 4.1358 H 0 0 0 0 0 0 -3.6870 8.6724 2.0751 H 0 0 0 0 0 0 -3.9172 7.3480 3.1905 H 0 0 0 0 0 0 -1.5598 7.6116 3.9904 H 0 0 0 0 0 0 -1.3177 8.9267 2.8629 H 0 0 0 0 0 0 -1.8580 7.3725 0.9597 H 0 0 0 0 0 0 -1.9617 6.0256 2.0672 H 0 0 0 0 0 0 1.6784 5.9620 2.8247 H 0 0 0 0 0 0 0.4257 6.5778 3.8746 H 0 0 0 0 0 0 0.1806 5.0537 3.0179 H 0 0 0 0 0 0 -0.1606 6.6923 -0.3358 H 0 0 0 0 0 0 0.1623 5.1530 0.4354 H 0 0 0 0 0 0 4.2122 8.9916 0.0155 H 0 0 0 0 0 0 5.6756 7.0722 -0.6235 H 0 0 0 0 0 0 4.5921 1.6818 -1.0830 H 0 0 0 0 0 0 3.9447 -0.5749 -0.5381 H 0 0 0 0 0 0 2.2030 -2.3085 -0.2903 H 0 0 0 0 0 0 -0.1754 -1.7077 -0.2778 H 0 0 0 0 0 0 0.8517 2.4345 -0.8094 H 0 0 0 0 0 0 -3.1365 0.4006 -0.5705 H 0 0 0 0 0 0 -2.0961 -0.7798 -1.3571 H 0 0 0 0 0 0 -2.1508 -0.6694 0.4185 H 0 0 0 0 0 0 2.0425 9.6645 0.5012 H 0 0 0 0 0 0 -0.0002 6.7909 1.7848 N 0 3 1 0 0 0 0.4242 7.7159 1.7498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 52 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 52 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03977118 > 52_R_6_4_5_53 > 47.4012 > 0.000111014 > 1 > 52_R_6_4_5_53 > 52_R_6_4_5_53 > ZINC03977118-3042 $$$$ ZINC03977127 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.0616 4.4026 -1.1532 C 0 0 0 0 0 0 2.9580 3.2326 -1.9289 C 0 0 0 0 0 0 1.8906 2.3382 -1.7160 C 0 0 0 0 0 0 0.9169 2.6051 -0.7272 C 0 0 0 0 0 0 1.0264 3.7835 0.0406 C 0 0 0 0 0 0 2.0941 4.6782 -0.1687 C 0 0 0 0 0 0 -0.2086 1.6909 -0.4729 C 0 0 0 0 0 0 -0.1881 0.3451 -0.3993 C 0 0 0 0 0 0 1.0056 -0.4863 -0.4702 C 0 0 0 0 0 0 1.0511 -1.8346 -0.4980 C 0 0 0 0 0 0 -0.0802 -2.7881 -0.4973 C 0 0 0 0 0 0 -1.2892 -2.5697 -0.4669 O 0 0 0 0 0 0 0.5802 -4.0870 -0.5320 C 0 0 0 0 0 0 0.0405 -5.3835 -0.5475 C 0 0 0 0 0 0 0.9404 -6.4721 -0.5766 C 0 0 0 0 0 0 2.3402 -6.2497 -0.5913 C 0 0 0 0 0 0 2.8617 -4.9287 -0.5864 C 0 0 0 0 0 0 1.9506 -3.8552 -0.5512 C 0 0 0 0 0 0 2.2445 -2.5180 -0.5320 O 0 0 0 0 0 0 4.3589 -4.6698 -0.6254 C 0 0 0 0 0 0 4.7909 -4.9893 1.8035 C 0 0 0 0 0 0 5.4849 -5.9066 2.8251 C 0 0 0 0 0 0 6.8744 -5.9550 2.5280 O 0 0 0 0 0 0 7.1508 -6.5053 1.2468 C 0 0 0 0 0 0 6.5114 -5.6083 0.1717 C 0 0 0 0 0 0 3.1943 -7.3185 -0.5823 O 0 0 0 0 0 0 3.8769 5.0927 -1.3180 H 0 0 0 0 0 0 3.6923 3.0270 -2.6942 H 0 0 0 0 0 0 1.8101 1.4561 -2.3337 H 0 0 0 0 0 0 0.2896 4.0061 0.7992 H 0 0 0 0 0 0 2.1678 5.5786 0.4243 H 0 0 0 0 0 0 -1.1691 2.1764 -0.3661 H 0 0 0 0 0 0 -1.1472 -0.1289 -0.2475 H 0 0 0 0 0 0 1.9615 0.0143 -0.4582 H 0 0 0 0 0 0 -1.0307 -5.5345 -0.5343 H 0 0 0 0 0 0 0.5371 -7.4755 -0.5796 H 0 0 0 0 0 0 4.7095 -4.9651 -1.6157 H 0 0 0 0 0 0 4.5797 -3.6067 -0.5151 H 0 0 0 0 0 0 5.1509 -3.9656 1.9230 H 0 0 0 0 0 0 3.7182 -4.9713 2.0037 H 0 0 0 0 0 0 5.0573 -6.9108 2.8108 H 0 0 0 0 0 0 5.3504 -5.5176 3.8352 H 0 0 0 0 0 0 6.7760 -7.5286 1.1839 H 0 0 0 0 0 0 8.2313 -6.5529 1.1059 H 0 0 0 0 0 0 6.6830 -6.0420 -0.8151 H 0 0 0 0 0 0 6.9905 -4.6273 0.1763 H 0 0 0 0 0 0 2.7445 -8.1339 -0.7830 H 0 0 0 0 0 0 5.0557 -5.4577 0.4180 N 0 3 0 0 0 0 4.6290 -6.3775 0.3159 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 48 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03977127 > 61.5529 > 7.59723e-05 > 1 > ZINC03977127-3043 $$$$ ZINC03977128 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.1474 11.5446 0.5743 C 0 0 0 0 0 0 -1.2251 11.2363 0.5909 C 0 0 0 0 0 0 -1.6476 9.8961 0.4956 C 0 0 0 0 0 0 -0.7078 8.8479 0.3828 C 0 0 0 0 0 0 0.6704 9.1699 0.3671 C 0 0 0 0 0 0 1.0943 10.5100 0.4624 C 0 0 0 0 0 0 -1.2046 7.4630 0.2858 C 0 0 0 0 0 0 -0.4574 6.3496 0.1706 C 0 0 0 0 0 0 -1.0473 5.0240 0.0813 C 0 0 0 0 0 0 -0.3881 3.8521 -0.0376 C 0 0 0 0 0 0 1.0732 3.6281 -0.1063 C 0 0 0 0 0 0 1.9935 4.4422 -0.0799 O 0 0 0 0 0 0 1.1820 2.1799 -0.2274 C 0 0 0 0 0 0 2.3157 1.3574 -0.3293 C 0 0 0 0 0 0 2.1118 -0.0361 -0.4386 C 0 0 0 0 0 0 0.8006 -0.5743 -0.4423 C 0 0 0 0 0 0 -0.3303 0.2775 -0.3281 C 0 0 0 0 0 0 -0.1092 1.6650 -0.2261 C 0 0 0 0 0 0 -1.0537 2.6505 -0.1152 O 0 0 0 0 0 0 -1.7430 -0.2831 -0.3064 C 0 0 0 0 0 0 -2.0099 -0.5481 -2.7658 C 0 0 0 0 0 0 -2.1517 -1.5911 -3.8878 C 0 0 0 0 0 0 -3.3055 -2.3823 -3.6347 O 0 0 0 0 0 0 -3.2223 -3.1148 -2.4192 C 0 0 0 0 0 0 -3.1149 -2.1227 -1.2472 C 0 0 0 0 0 0 0.6253 -1.9239 -0.5842 O 0 0 0 0 0 0 0.4733 12.5724 0.6477 H 0 0 0 0 0 0 -1.9547 12.0286 0.6772 H 0 0 0 0 0 0 -2.7058 9.6795 0.5105 H 0 0 0 0 0 0 1.4253 8.4037 0.2832 H 0 0 0 0 0 0 2.1490 10.7443 0.4499 H 0 0 0 0 0 0 -2.2798 7.3566 0.3123 H 0 0 0 0 0 0 0.6159 6.4485 0.1443 H 0 0 0 0 0 0 -2.1251 4.9650 0.1144 H 0 0 0 0 0 0 3.3092 1.7856 -0.3254 H 0 0 0 0 0 0 2.9769 -0.6793 -0.5259 H 0 0 0 0 0 0 -1.8639 -0.8102 0.6414 H 0 0 0 0 0 0 -2.4861 0.5161 -0.3216 H 0 0 0 0 0 0 -2.8527 0.1450 -2.7982 H 0 0 0 0 0 0 -1.1085 0.0437 -2.9339 H 0 0 0 0 0 0 -1.2642 -2.2229 -3.9563 H 0 0 0 0 0 0 -2.2649 -1.0955 -4.8528 H 0 0 0 0 0 0 -2.3688 -3.7947 -2.4430 H 0 0 0 0 0 0 -4.1166 -3.7302 -2.3131 H 0 0 0 0 0 0 -3.0103 -2.6737 -0.3108 H 0 0 0 0 0 0 -4.0342 -1.5385 -1.1721 H 0 0 0 0 0 0 1.4386 -2.4027 -0.4543 H 0 0 0 0 0 0 -1.9567 -1.2148 -1.4385 N 0 3 0 0 0 0 -1.1115 -1.7837 -1.4127 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 48 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03977128 > 58.5831 > 5.88265e-05 > 1 > ZINC03977128-3044 $$$$ ZINC03977130 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.1322 2.2246 -0.4312 C 0 0 0 0 0 0 -0.9123 1.2846 -0.4980 C 0 0 0 0 0 0 -0.6206 -0.0931 -0.5152 C 0 0 0 0 0 0 0.7147 -0.5497 -0.4671 C 0 0 0 0 0 0 1.7575 0.4045 -0.3980 C 0 0 0 0 0 0 1.4672 1.7832 -0.3814 C 0 0 0 0 0 0 0.9632 -2.0027 -0.4803 C 0 0 0 0 0 0 2.1558 -2.6141 -0.3621 C 0 0 0 0 0 0 2.2972 -4.0564 -0.3934 C 0 0 0 0 0 0 3.4778 -4.6858 -0.2591 C 0 0 0 0 0 0 3.6582 -6.1448 -0.2863 C 0 0 0 0 0 0 2.8090 -7.0219 -0.4258 O 0 0 0 0 0 0 5.0945 -6.3025 -0.0943 C 0 0 0 0 0 0 5.8841 -7.4618 -0.0278 C 0 0 0 0 0 0 7.2731 -7.3023 0.1748 C 0 0 0 0 0 0 7.8393 -6.0092 0.3031 C 0 0 0 0 0 0 7.0215 -4.8508 0.2213 C 0 0 0 0 0 0 5.6379 -5.0268 0.0256 C 0 0 0 0 0 0 4.6824 -4.0492 -0.0706 O 0 0 0 0 0 0 7.6142 -3.4557 0.3330 C 0 0 0 0 0 0 7.7183 -3.3626 2.8167 C 0 0 0 0 0 0 8.6853 -3.3230 4.0126 C 0 0 0 0 0 0 9.5168 -2.1761 3.8917 O 0 0 0 0 0 0 10.3282 -2.1973 2.7247 C 0 0 0 0 0 0 9.4158 -2.2001 1.4850 C 0 0 0 0 0 0 9.1813 -5.8793 0.5355 O 0 0 0 0 0 0 -0.0915 3.2819 -0.4195 H 0 0 0 0 0 0 -1.9389 1.6199 -0.5366 H 0 0 0 0 0 0 -1.4365 -0.7999 -0.5660 H 0 0 0 0 0 0 2.7912 0.1008 -0.3630 H 0 0 0 0 0 0 2.2692 2.5052 -0.3323 H 0 0 0 0 0 0 0.0840 -2.6207 -0.6022 H 0 0 0 0 0 0 3.0479 -2.0207 -0.2391 H 0 0 0 0 0 0 1.4115 -4.6625 -0.5353 H 0 0 0 0 0 0 5.4351 -8.4411 -0.1265 H 0 0 0 0 0 0 7.8908 -8.1878 0.2368 H 0 0 0 0 0 0 8.2065 -3.2861 -0.5677 H 0 0 0 0 0 0 6.8329 -2.6938 0.3466 H 0 0 0 0 0 0 7.0427 -2.5061 2.8606 H 0 0 0 0 0 0 7.0972 -4.2574 2.8834 H 0 0 0 0 0 0 9.2916 -4.2293 4.0623 H 0 0 0 0 0 0 8.1277 -3.2611 4.9479 H 0 0 0 0 0 0 10.9861 -3.0682 2.7350 H 0 0 0 0 0 0 10.9688 -1.3145 2.7209 H 0 0 0 0 0 0 10.0266 -2.2562 0.5822 H 0 0 0 0 0 0 8.8582 -1.2628 1.4346 H 0 0 0 0 0 0 9.6498 -6.6931 0.3753 H 0 0 0 0 0 0 8.4721 -3.3442 1.5358 N 0 3 0 0 0 0 9.0229 -4.2003 1.4891 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 48 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03977130 > 55.0666 > 8.51457e-05 > 1 > ZINC03977130-3045 $$$$ ZINC03977228 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 8.8712 0.4731 -1.2271 C 0 0 0 0 0 0 7.4381 0.2262 -0.8004 C 0 0 0 0 0 0 6.8915 0.9366 0.2840 C 0 0 0 0 0 0 5.5643 0.6990 0.6829 C 0 0 0 0 0 0 4.7683 -0.2477 0.0006 C 0 0 0 0 0 0 5.3225 -0.9769 -1.0837 C 0 0 0 0 0 0 6.6550 -0.7292 -1.4762 C 0 0 0 0 0 0 4.5333 -2.0400 -1.8329 C 0 0 0 0 0 0 3.3282 -0.4474 0.4408 C 0 0 0 0 0 0 1.0076 -0.2832 -0.3881 C 0 0 0 0 0 0 0.0874 0.3462 -1.4490 C 0 0 0 0 0 0 0.2196 1.8020 -1.4896 N 0 0 0 0 0 0 1.5594 2.3987 -1.4506 C 0 0 0 0 0 0 2.4570 1.7275 -0.3953 C 0 0 0 0 0 0 -0.6642 2.4151 -0.6580 N 0 0 0 0 0 0 -1.3641 3.4202 -1.0728 C 0 0 0 0 0 0 -1.3336 4.0161 -2.3981 C 0 0 0 0 0 0 -2.1434 5.0324 -2.7667 C 0 0 0 0 0 0 -3.2269 5.6735 -2.0029 C 0 0 0 0 0 0 -4.2641 4.9194 -1.4094 C 0 0 0 0 0 0 -5.2898 5.5608 -0.6878 C 0 0 0 0 0 0 -5.2894 6.9626 -0.5590 C 0 0 0 0 0 0 -4.2660 7.7214 -1.1578 C 0 0 0 0 0 0 -3.2417 7.0782 -1.8798 C 0 0 0 0 0 0 9.5405 -0.2237 -0.7216 H 0 0 0 0 0 0 8.9878 0.3392 -2.3031 H 0 0 0 0 0 0 9.1860 1.4878 -0.9808 H 0 0 0 0 0 0 7.4930 1.6611 0.8164 H 0 0 0 0 0 0 5.1710 1.2551 1.5225 H 0 0 0 0 0 0 7.0930 -1.2813 -2.2970 H 0 0 0 0 0 0 3.6588 -1.6183 -2.3261 H 0 0 0 0 0 0 5.1451 -2.5071 -2.6068 H 0 0 0 0 0 0 4.2158 -2.8358 -1.1583 H 0 0 0 0 0 0 3.1842 -0.0838 1.4602 H 0 0 0 0 0 0 3.1229 -1.5182 0.4751 H 0 0 0 0 0 0 0.6134 -0.0654 0.6066 H 0 0 0 0 0 0 0.9961 -1.3685 -0.5006 H 0 0 0 0 0 0 -0.9538 0.0697 -1.2667 H 0 0 0 0 0 0 0.3325 -0.0406 -2.4394 H 0 0 0 0 0 0 2.0026 2.2924 -2.4420 H 0 0 0 0 0 0 1.4933 3.4731 -1.2652 H 0 0 0 0 0 0 2.1368 2.0385 0.6009 H 0 0 0 0 0 0 3.4778 2.0892 -0.5238 H 0 0 0 0 0 0 -2.0494 3.9037 -0.3767 H 0 0 0 0 0 0 -0.6213 3.6480 -3.1206 H 0 0 0 0 0 0 -2.0167 5.4229 -3.7672 H 0 0 0 0 0 0 -4.2872 3.8450 -1.5186 H 0 0 0 0 0 0 -6.0830 4.9793 -0.2402 H 0 0 0 0 0 0 -6.0782 7.4567 -0.0094 H 0 0 0 0 0 0 -4.2690 8.7982 -1.0667 H 0 0 0 0 0 0 -2.4627 7.6711 -2.3374 H 0 0 0 0 0 0 2.3979 0.2400 -0.4876 N 0 3 0 0 0 0 2.7309 0.0087 -1.4125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03977228 > 52.3708 > 6.46636e-05 > 1 > ZINC03977228-3046 $$$$ ZINC03977230 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.1402 4.5968 -0.3273 C 0 0 0 0 0 0 -1.8613 3.1554 0.1222 C 0 0 1 0 0 0 -2.7802 2.7769 0.5751 H 0 0 0 0 0 0 -1.5134 2.2543 -1.0761 C 0 0 0 0 0 0 -1.2067 0.8194 -0.6132 C 0 0 2 0 0 0 -2.1145 0.4103 -0.1651 H 0 0 0 0 0 0 -0.0976 0.8284 0.4578 C 0 0 0 0 0 0 -0.7402 3.0994 1.1793 C 0 0 0 0 0 0 0.4687 1.6005 2.7422 C 0 0 0 0 0 0 -0.1923 2.0641 4.0310 C 0 0 0 0 0 0 0.3680 3.0643 4.8649 C 0 0 0 0 0 0 -0.2829 3.4453 6.0668 C 0 0 0 0 0 0 -1.5056 2.8452 6.4489 C 0 0 0 0 0 0 -2.0485 1.8685 5.5979 C 0 0 0 0 0 0 -1.4122 1.4870 4.4229 C 0 0 0 0 0 0 -2.1276 0.5577 3.7211 O 0 0 0 0 0 0 -3.2701 0.3095 4.4409 C 0 0 0 0 0 0 -4.2429 -0.5279 4.0426 C 0 0 0 0 0 0 -4.3130 -1.3038 2.8452 C 0 0 0 0 0 0 -5.2356 -2.2046 2.3911 C 0 0 0 0 0 0 -4.7661 -2.6678 1.1314 C 0 0 0 0 0 0 -3.5876 -2.0174 0.9050 C 0 0 0 0 0 0 -3.2968 -1.1765 1.9376 O 0 0 0 0 0 0 -3.2892 1.1036 5.6797 C 0 0 0 0 0 0 -4.1510 1.1367 6.5536 O 0 0 0 0 0 0 1.5335 3.6711 4.5018 O 0 0 0 0 0 0 -0.8406 -0.0848 -1.7987 C 0 0 0 0 0 0 -2.9572 4.6332 -1.0497 H 0 0 0 0 0 0 -2.4270 5.2293 0.5140 H 0 0 0 0 0 0 -1.2670 5.0500 -0.7990 H 0 0 0 0 0 0 -0.6572 2.6642 -1.6157 H 0 0 0 0 0 0 -2.3431 2.2457 -1.7860 H 0 0 0 0 0 0 0.0654 -0.1912 0.8123 H 0 0 0 0 0 0 0.8470 1.1693 0.0288 H 0 0 0 0 0 0 0.1760 3.5451 0.7864 H 0 0 0 0 0 0 -1.0310 3.7008 2.0426 H 0 0 0 0 0 0 0.7665 0.5624 2.8981 H 0 0 0 0 0 0 1.3834 2.1547 2.5267 H 0 0 0 0 0 0 0.1433 4.2059 6.7067 H 0 0 0 0 0 0 -2.0158 3.1323 7.3586 H 0 0 0 0 0 0 -5.0995 -0.6327 4.6956 H 0 0 0 0 0 0 -6.1402 -2.5006 2.9043 H 0 0 0 0 0 0 -5.2320 -3.3911 0.4766 H 0 0 0 0 0 0 -2.8699 -2.0433 0.0979 H 0 0 0 0 0 0 1.8802 4.2654 5.1565 H 0 0 0 0 0 0 -0.6609 -1.1120 -1.4784 H 0 0 0 0 0 0 -1.6453 -0.1134 -2.5352 H 0 0 0 0 0 0 0.0576 0.2638 -2.3109 H 0 0 0 0 0 0 -0.4734 1.6984 1.6002 N 0 3 0 0 0 0 -1.3464 1.3262 1.9531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 49 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 49 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 24 25 2 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03977230 > 2_S_8_4_1_3 > 5_R_7_4_27_6 > 43.5176 > 8.00881e-05 > 1 > 2_S_8_4_1_3 > 5_R_7_4_27_6 > 2_S_8_4_1_3 > 5_R_7_4_27_6 > ZINC03977230-3047 $$$$ ZINC03977261 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.1824 -6.9998 -0.4270 C 0 0 0 0 0 0 4.2249 -6.0810 -0.1835 C 0 0 0 0 0 0 4.0395 -5.0228 0.7284 C 0 0 0 0 0 0 2.8045 -4.9045 1.3932 C 0 0 0 0 0 0 1.7357 -5.8246 1.1586 C 0 0 0 0 0 0 1.9441 -6.8706 0.2371 C 0 0 0 0 0 0 0.6148 -5.4841 1.8956 N 0 0 0 0 0 0 1.0467 -4.4401 2.5763 C 0 0 0 0 0 0 2.2902 -3.9918 2.3112 N 0 0 0 0 0 0 2.9407 -2.7962 2.8327 C 0 0 0 0 0 0 2.5928 -1.5372 2.0086 C 0 0 0 0 0 0 0.6304 -1.6552 0.4866 C 0 0 0 0 0 0 -0.9011 -1.5320 0.4245 C 0 0 0 0 0 0 -1.2610 -0.2136 0.8161 O 0 0 0 0 0 0 -0.8959 0.0819 2.1577 C 0 0 0 0 0 0 0.6371 -0.0114 2.2957 C 0 0 0 0 0 0 0.2583 -3.7115 3.4377 N 0 0 0 0 0 0 -1.0947 -3.8593 3.9283 C 0 0 0 0 0 0 -1.4105 -2.7413 4.9079 C 0 0 0 0 0 0 -2.6262 -2.7262 5.6058 C 0 0 0 0 0 0 -2.8669 -1.6894 6.5230 C 0 0 0 0 0 0 -1.8763 -0.7090 6.6983 C 0 0 0 0 0 0 -0.6892 -0.8045 5.9569 C 0 0 0 0 0 0 -0.4562 -1.7828 5.0534 N 0 0 0 0 0 0 3.3350 -7.8119 -1.1267 H 0 0 0 0 0 0 5.1709 -6.1981 -0.6982 H 0 0 0 0 0 0 4.8455 -4.3293 0.9139 H 0 0 0 0 0 0 1.1486 -7.5765 0.0474 H 0 0 0 0 0 0 4.0198 -2.9576 2.8307 H 0 0 0 0 0 0 2.6642 -2.6642 3.8799 H 0 0 0 0 0 0 3.0731 -1.5951 1.0296 H 0 0 0 0 0 0 3.0422 -0.6712 2.4985 H 0 0 0 0 0 0 0.9254 -2.6650 0.1972 H 0 0 0 0 0 0 1.0828 -0.9749 -0.2376 H 0 0 0 0 0 0 -1.2542 -1.7107 -0.5918 H 0 0 0 0 0 0 -1.3859 -2.2704 1.0658 H 0 0 0 0 0 0 -1.4067 -0.5996 2.8378 H 0 0 0 0 0 0 -1.2361 1.0879 2.4059 H 0 0 0 0 0 0 0.9210 0.1634 3.3348 H 0 0 0 0 0 0 1.1087 0.7717 1.6988 H 0 0 0 0 0 0 0.7207 -3.1190 4.1241 H 0 0 0 0 0 0 -1.8022 -3.8446 3.0986 H 0 0 0 0 0 0 -1.1968 -4.8246 4.4274 H 0 0 0 0 0 0 -3.3621 -3.5055 5.4609 H 0 0 0 0 0 0 -3.7888 -1.6510 7.0859 H 0 0 0 0 0 0 -2.0213 0.0971 7.4040 H 0 0 0 0 0 0 0.0886 -0.0642 6.0730 H 0 0 0 0 0 0 1.1221 -1.3433 1.8542 N 0 3 0 0 0 0 0.6808 -2.0239 2.4704 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03977261 > -43.9085 > 0.000124784 > 1 > ZINC03977261-3048 $$$$ ZINC03977261 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.1472 -7.3615 0.2643 C 0 0 0 0 0 0 4.4487 -6.0361 -0.1139 C 0 0 0 0 0 0 3.8382 -4.9286 0.5159 C 0 0 0 0 0 0 2.9250 -5.2059 1.5333 C 0 0 0 0 0 0 2.6200 -6.5425 1.9119 C 0 0 0 0 0 0 3.2186 -7.6389 1.2920 C 0 0 0 0 0 0 1.4328 -5.1666 3.2045 C 0 0 0 0 0 0 2.1481 -4.3821 2.3647 N 0 0 0 0 0 0 2.1836 -2.9139 2.2485 C 0 0 0 0 0 0 1.0030 -2.3727 1.4073 C 0 0 0 0 0 0 -0.8258 -0.7256 1.2523 C 0 0 0 0 0 0 -1.3901 0.6000 1.7974 C 0 0 0 0 0 0 -0.3978 1.6054 1.6584 O 0 0 0 0 0 0 0.7746 1.3377 2.4123 C 0 0 0 0 0 0 1.4142 0.0363 1.8896 C 0 0 0 0 0 0 0.6114 -4.7059 4.1448 N 0 0 0 0 0 0 -0.8290 -4.6554 3.9837 C 0 0 0 0 0 0 -1.3517 -3.2972 4.4261 C 0 0 0 0 0 0 -2.7016 -3.1363 4.7666 C 0 0 0 0 0 0 -3.1281 -1.9070 5.2965 C 0 0 0 0 0 0 -2.1728 -0.8920 5.4694 C 0 0 0 0 0 0 -0.8433 -1.1435 5.1056 C 0 0 0 0 0 0 -0.4371 -2.2920 4.5136 N 0 0 0 0 0 0 4.6450 -8.1814 -0.2452 H 0 0 0 0 0 0 5.1725 -5.8687 -0.9046 H 0 0 0 0 0 0 4.0999 -3.9249 0.2117 H 0 0 0 0 0 0 3.0044 -8.6637 1.5705 H 0 0 0 0 0 0 3.1454 -2.5928 1.8468 H 0 0 0 0 0 0 2.1427 -2.5271 3.2682 H 0 0 0 0 0 0 0.1926 -3.1039 1.4142 H 0 0 0 0 0 0 1.2997 -2.2635 0.3622 H 0 0 0 0 0 0 -1.5668 -1.5152 1.3895 H 0 0 0 0 0 0 -0.6601 -0.6300 0.1771 H 0 0 0 0 0 0 -2.2754 0.8947 1.2323 H 0 0 0 0 0 0 -1.6970 0.5076 2.8400 H 0 0 0 0 0 0 0.5361 1.2672 3.4747 H 0 0 0 0 0 0 1.4677 2.1722 2.2977 H 0 0 0 0 0 0 2.2990 -0.1900 2.4860 H 0 0 0 0 0 0 1.7567 0.1923 0.8646 H 0 0 0 0 0 0 0.8203 -3.7619 4.4702 H 0 0 0 0 0 0 -1.1186 -4.8366 2.9473 H 0 0 0 0 0 0 -1.2893 -5.4343 4.5943 H 0 0 0 0 0 0 -3.4048 -3.9541 4.6770 H 0 0 0 0 0 0 -4.1575 -1.7564 5.5914 H 0 0 0 0 0 0 -2.4574 0.0524 5.9146 H 0 0 0 0 0 0 -0.0912 -0.3789 5.2323 H 0 0 0 0 0 0 0.4477 -1.0957 1.9272 N 0 3 0 0 0 0 0.2081 -1.2827 2.9000 H 0 0 0 0 0 0 1.6786 -6.4696 2.9463 N 0 3 0 0 0 0 1.2744 -7.2322 3.4748 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 49 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03977261 > 49.9323 > 0.00013182 > 1 > ZINC03977261-3049 $$$$ ZINC03977273 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.5083 -8.2625 5.2463 C 0 0 0 0 0 0 -1.2167 -7.0817 4.5350 C 0 0 0 0 0 0 -1.8434 -5.8620 4.8793 C 0 0 0 0 0 0 -2.7568 -5.8467 5.9557 C 0 0 0 0 0 0 -3.0492 -7.0250 6.6683 C 0 0 0 0 0 0 -2.4262 -8.2347 6.3133 C 0 0 0 0 0 0 -3.9294 -6.9912 7.6953 F 0 0 0 0 0 0 -1.5742 -4.5991 4.1681 C 0 0 0 0 0 0 -1.4472 -4.3578 2.8452 C 0 0 0 0 0 0 -1.6575 -5.2866 1.7118 C 0 0 0 0 0 0 -1.9762 -6.4722 1.7138 O 0 0 0 0 0 0 -1.4110 -4.4486 0.5451 C 0 0 0 0 0 0 -1.4538 -4.7593 -0.8240 C 0 0 0 0 0 0 -1.1686 -3.7264 -1.7444 C 0 0 0 0 0 0 -0.8548 -2.4220 -1.2875 C 0 0 0 0 0 0 -0.8270 -2.1296 0.1016 C 0 0 0 0 0 0 -1.1063 -3.1734 1.0056 C 0 0 0 0 0 0 -1.1276 -3.1049 2.3728 O 0 0 0 0 0 0 -0.5183 -0.7287 0.6054 C 0 0 0 0 0 0 0.8168 1.2849 0.0593 C 0 0 0 0 0 0 2.0219 1.8032 -0.7457 C 0 0 0 0 0 0 3.3244 1.1303 -0.2906 C 0 0 0 0 0 0 3.1829 -0.3969 -0.3548 C 0 0 0 0 0 0 1.9582 -0.8759 0.4443 C 0 0 0 0 0 0 -0.5501 -1.4415 -2.1908 O 0 0 0 0 0 0 -1.0284 -9.1912 4.9732 H 0 0 0 0 0 0 -0.5021 -7.1270 3.7263 H 0 0 0 0 0 0 -3.2497 -4.9303 6.2447 H 0 0 0 0 0 0 -2.6546 -9.1370 6.8617 H 0 0 0 0 0 0 -1.3940 -3.7607 4.8245 H 0 0 0 0 0 0 -1.6979 -5.7603 -1.1546 H 0 0 0 0 0 0 -1.1908 -3.9548 -2.8013 H 0 0 0 0 0 0 -0.4363 -0.7097 1.6934 H 0 0 0 0 0 0 -1.3722 -0.1026 0.3415 H 0 0 0 0 0 0 -0.0952 1.7409 -0.3306 H 0 0 0 0 0 0 0.9026 1.5941 1.1028 H 0 0 0 0 0 0 1.8660 1.6211 -1.8107 H 0 0 0 0 0 0 2.1069 2.8859 -0.6348 H 0 0 0 0 0 0 3.5684 1.4399 0.7274 H 0 0 0 0 0 0 4.1567 1.4582 -0.9163 H 0 0 0 0 0 0 4.0882 -0.8687 0.0320 H 0 0 0 0 0 0 3.0978 -0.7163 -1.3952 H 0 0 0 0 0 0 2.1081 -0.6835 1.5084 H 0 0 0 0 0 0 1.8635 -1.9574 0.3334 H 0 0 0 0 0 0 -0.7558 -1.6986 -3.0851 H 0 0 0 0 0 0 0.7171 -0.1962 -0.0180 N 0 3 0 0 0 0 0.5895 -0.4367 -0.9992 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 46 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03977273 > 60.3345 > 0.000129478 > 1 > ZINC03977273-3050 $$$$ ZINC03977279 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.1375 -0.8459 1.9674 C 0 0 0 0 0 0 2.1779 -0.2593 0.9523 C 0 0 0 0 0 0 1.4691 -1.1079 0.0795 C 0 0 0 0 0 0 0.5809 -0.5606 -0.8643 C 0 0 0 0 0 0 0.3987 0.8335 -0.9377 C 0 0 0 0 0 0 1.0998 1.6955 -0.0650 C 0 0 0 0 0 0 1.9931 1.1366 0.8740 C 0 0 0 0 0 0 0.9486 3.1604 -0.1038 C 0 0 0 0 0 0 -0.1628 3.9156 -0.2400 C 0 0 0 0 0 0 -1.5785 3.4829 -0.2735 C 0 0 0 0 0 0 -2.0628 2.3575 -0.1954 O 0 0 0 0 0 0 -2.3064 4.7385 -0.4077 C 0 0 0 0 0 0 -3.6862 4.9853 -0.4974 C 0 0 0 0 0 0 -4.1099 6.3272 -0.6217 C 0 0 0 0 0 0 -3.1626 7.3810 -0.6502 C 0 0 0 0 0 0 -1.7734 7.1072 -0.5475 C 0 0 0 0 0 0 -1.3682 5.7632 -0.4311 C 0 0 0 0 0 0 -0.0888 5.2875 -0.3265 O 0 0 0 0 0 0 -0.7480 8.2293 -0.5505 C 0 0 0 0 0 0 -0.3132 10.4623 -1.5146 C 0 0 0 0 0 0 -0.6354 8.5274 -3.0107 C 0 0 0 0 0 0 -3.5869 8.6718 -0.8052 O 0 0 0 0 0 0 4.1366 -0.9270 1.5386 H 0 0 0 0 0 0 3.1948 -0.2206 2.8588 H 0 0 0 0 0 0 2.8160 -1.8409 2.2773 H 0 0 0 0 0 0 1.6031 -2.1794 0.1290 H 0 0 0 0 0 0 0.0377 -1.2120 -1.5336 H 0 0 0 0 0 0 -0.2810 1.2286 -1.6775 H 0 0 0 0 0 0 2.5400 1.7819 1.5463 H 0 0 0 0 0 0 1.8875 3.6928 -0.0828 H 0 0 0 0 0 0 -4.3945 4.1679 -0.4727 H 0 0 0 0 0 0 -5.1695 6.5297 -0.6999 H 0 0 0 0 0 0 -0.8698 8.7733 0.3878 H 0 0 0 0 0 0 0.2690 7.8333 -0.5566 H 0 0 0 0 0 0 0.7734 10.3696 -1.4733 H 0 0 0 0 0 0 -0.5651 11.1374 -2.3341 H 0 0 0 0 0 0 -0.6494 10.9351 -0.5902 H 0 0 0 0 0 0 -1.2019 7.6086 -3.1702 H 0 0 0 0 0 0 -0.8846 9.2046 -3.8291 H 0 0 0 0 0 0 0.4263 8.2855 -3.0833 H 0 0 0 0 0 0 -4.5301 8.7557 -0.6979 H 0 0 0 0 0 0 -0.9585 9.1420 -1.6999 N 0 3 0 0 0 0 -1.9661 9.2940 -1.6780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 42 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 42 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 42 1 0 0 0 22 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03977279 > 46.2925 > 6.0926e-05 > 1 > ZINC03977279-3051 $$$$ ZINC03977280 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.6426 -2.5060 0.3321 C 0 0 0 0 0 0 1.4094 -1.0676 -0.0835 C 0 0 0 0 0 0 0.1095 -0.6232 -0.3942 C 0 0 0 0 0 0 -0.1007 0.7115 -0.7859 C 0 0 0 0 0 0 0.9856 1.6042 -0.8664 C 0 0 0 0 0 0 2.2971 1.1688 -0.5658 C 0 0 0 0 0 0 2.4948 -0.1719 -0.1707 C 0 0 0 0 0 0 3.4651 2.0660 -0.6071 C 0 0 0 0 0 0 3.4673 3.4105 -0.5206 C 0 0 0 0 0 0 4.6790 4.2408 -0.5948 C 0 0 0 0 0 0 5.8430 3.8867 -0.7656 O 0 0 0 0 0 0 4.1689 5.5922 -0.3972 C 0 0 0 0 0 0 4.8386 6.8261 -0.3561 C 0 0 0 0 0 0 4.0669 7.9879 -0.1290 C 0 0 0 0 0 0 2.6634 7.8967 0.0483 C 0 0 0 0 0 0 2.0076 6.6397 -0.0105 C 0 0 0 0 0 0 2.7914 5.4915 -0.2322 C 0 0 0 0 0 0 2.3580 4.1949 -0.3055 O 0 0 0 0 0 0 0.5015 6.5295 0.1589 C 0 0 0 0 0 0 -1.3910 7.5126 1.4044 C 0 0 0 0 0 0 0.4888 6.4992 2.6384 C 0 0 0 0 0 0 1.9348 9.0237 0.3103 O 0 0 0 0 0 0 1.8837 -3.1152 -0.5395 H 0 0 0 0 0 0 2.4686 -2.5789 1.0403 H 0 0 0 0 0 0 0.7556 -2.9256 0.8080 H 0 0 0 0 0 0 -0.7276 -1.3052 -0.3401 H 0 0 0 0 0 0 -1.0977 1.0448 -1.0344 H 0 0 0 0 0 0 0.7972 2.6146 -1.1913 H 0 0 0 0 0 0 3.4894 -0.5213 0.0691 H 0 0 0 0 0 0 4.4174 1.5760 -0.7641 H 0 0 0 0 0 0 5.9112 6.8761 -0.4890 H 0 0 0 0 0 0 4.5716 8.9434 -0.0841 H 0 0 0 0 0 0 0.0471 7.0101 -0.7093 H 0 0 0 0 0 0 0.1790 5.4868 0.1480 H 0 0 0 0 0 0 -1.9927 6.6022 1.3880 H 0 0 0 0 0 0 -1.6657 8.0846 2.2922 H 0 0 0 0 0 0 -1.6609 8.1142 0.5348 H 0 0 0 0 0 0 1.5723 6.3733 2.6670 H 0 0 0 0 0 0 0.2080 7.0676 3.5264 H 0 0 0 0 0 0 0.0334 5.5102 2.7119 H 0 0 0 0 0 0 2.4371 9.8202 0.1648 H 0 0 0 0 0 0 0.0567 7.1998 1.4041 N 0 3 0 0 0 0 0.5556 8.0873 1.3686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 42 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 42 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 42 1 0 0 0 22 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03977280 > 40.1654 > 6.82287e-05 > 1 > ZINC03977280-3052 $$$$ ZINC03977319 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.7209 0.0839 -0.8395 C 0 0 0 0 0 0 -2.8177 1.4476 -0.1771 C 0 0 0 0 0 0 -4.0860 2.0531 -0.0472 C 0 0 0 0 0 0 -4.2145 3.3172 0.5558 C 0 0 0 0 0 0 -3.0730 3.9818 1.0361 C 0 0 0 0 0 0 -1.8064 3.3817 0.9117 C 0 0 0 0 0 0 -1.6614 2.1153 0.3010 C 0 0 0 0 0 0 -0.3347 1.4804 0.1829 C 0 0 0 0 0 0 0.8341 2.0092 -0.2380 C 0 0 0 0 0 0 1.0842 3.3514 -0.8095 C 0 0 0 0 0 0 0.3025 4.2710 -1.0355 O 0 0 0 0 0 0 2.5147 3.3324 -1.0873 C 0 0 0 0 0 0 3.3499 4.3250 -1.6253 C 0 0 0 0 0 0 4.7194 4.0189 -1.7857 C 0 0 0 0 0 0 5.2222 2.7478 -1.4107 C 0 0 0 0 0 0 4.3587 1.7630 -0.8605 C 0 0 0 0 0 0 2.9949 2.0832 -0.7131 C 0 0 0 0 0 0 2.0024 1.2821 -0.2152 O 0 0 0 0 0 0 4.8834 0.4025 -0.4315 C 0 0 0 0 0 0 4.8957 -0.6501 -2.6860 C 0 0 0 0 0 0 5.8186 -1.1991 -3.7876 C 0 0 0 0 0 0 6.6024 -2.2538 -3.2448 O 0 0 0 0 0 0 7.4538 -1.8279 -2.1891 C 0 0 0 0 0 0 6.5859 -1.2978 -1.0336 C 0 0 0 0 0 0 6.5456 2.4610 -1.6067 O 0 0 0 0 0 0 -2.4052 -0.6688 -0.1170 H 0 0 0 0 0 0 -3.6825 -0.2281 -1.2484 H 0 0 0 0 0 0 -2.0039 0.1055 -1.6604 H 0 0 0 0 0 0 -4.9718 1.5525 -0.4112 H 0 0 0 0 0 0 -5.1883 3.7763 0.6501 H 0 0 0 0 0 0 -3.1684 4.9527 1.5006 H 0 0 0 0 0 0 -0.9451 3.9078 1.2957 H 0 0 0 0 0 0 -0.2961 0.4698 0.5597 H 0 0 0 0 0 0 2.9481 5.2893 -1.9068 H 0 0 0 0 0 0 5.3711 4.7725 -2.2063 H 0 0 0 0 0 0 5.4990 0.5617 0.4553 H 0 0 0 0 0 0 4.0683 -0.2607 -0.1368 H 0 0 0 0 0 0 4.1826 -1.4198 -2.3848 H 0 0 0 0 0 0 4.3122 0.1817 -3.0843 H 0 0 0 0 0 0 6.4620 -0.4159 -4.1927 H 0 0 0 0 0 0 5.2271 -1.5866 -4.6181 H 0 0 0 0 0 0 8.1487 -1.0653 -2.5455 H 0 0 0 0 0 0 8.0546 -2.6741 -1.8535 H 0 0 0 0 0 0 7.2296 -0.9303 -0.2323 H 0 0 0 0 0 0 5.9898 -2.1114 -0.6156 H 0 0 0 0 0 0 7.0543 3.2450 -1.7916 H 0 0 0 0 0 0 5.6921 -0.2130 -1.5096 N 0 3 0 0 0 0 6.2812 0.5636 -1.8076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 47 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03977319 > 57.5197 > 9.9274e-05 > 1 > ZINC03977319-3053 $$$$ ZINC03977353 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.6154 1.9829 1.8546 C 0 0 0 0 0 0 2.1843 1.5100 1.5615 C 0 0 1 0 0 0 1.5745 1.7729 2.4282 H 0 0 0 0 0 0 1.6002 2.2224 0.3280 C 0 0 0 0 0 0 0.1872 1.7053 0.0174 C 0 0 0 0 0 0 0.1737 0.1736 -0.1285 C 0 0 0 0 0 0 2.1291 -0.0184 1.3679 C 0 0 0 0 0 0 0.5740 -1.9533 1.1130 C 0 0 0 0 0 0 1.2806 -2.6879 -0.0207 C 0 0 0 0 0 0 0.6112 -3.0430 -1.2200 C 0 0 0 0 0 0 1.2879 -3.7592 -2.2402 C 0 0 0 0 0 0 2.6440 -4.1269 -2.0852 C 0 0 0 0 0 0 3.2888 -3.7578 -0.8936 C 0 0 0 0 0 0 2.6303 -3.0611 0.1137 C 0 0 0 0 0 0 3.4532 -2.7799 1.1689 O 0 0 0 0 0 0 4.6931 -3.2792 0.8543 C 0 0 0 0 0 0 5.7856 -3.1341 1.6242 C 0 0 0 0 0 0 5.9122 -2.4510 2.8719 C 0 0 0 0 0 0 6.9588 -2.3153 3.7411 C 0 0 0 0 0 0 6.4874 -1.5233 4.8241 C 0 0 0 0 0 0 5.1842 -1.2330 4.5402 C 0 0 0 0 0 0 4.8167 -1.7888 3.3522 O 0 0 0 0 0 0 4.6657 -3.9526 -0.4520 C 0 0 0 0 0 0 5.5842 -4.5144 -1.0433 O 0 0 0 0 0 0 -0.6911 -2.6779 -1.3998 O 0 0 0 0 0 0 4.2910 1.7643 1.0263 H 0 0 0 0 0 0 3.6480 3.0598 2.0276 H 0 0 0 0 0 0 4.0216 1.5003 2.7450 H 0 0 0 0 0 0 2.2470 2.0645 -0.5375 H 0 0 0 0 0 0 1.5715 3.3015 0.4918 H 0 0 0 0 0 0 -0.1813 2.1684 -0.8999 H 0 0 0 0 0 0 -0.5004 2.0140 0.8067 H 0 0 0 0 0 0 -0.8509 -0.1673 -0.2882 H 0 0 0 0 0 0 0.7429 -0.1183 -1.0132 H 0 0 0 0 0 0 2.5039 -0.5133 2.2660 H 0 0 0 0 0 0 2.7917 -0.3052 0.5495 H 0 0 0 0 0 0 0.9420 -2.3414 2.0644 H 0 0 0 0 0 0 -0.4897 -2.1956 1.0972 H 0 0 0 0 0 0 0.7793 -4.0303 -3.1552 H 0 0 0 0 0 0 3.1755 -4.6668 -2.8574 H 0 0 0 0 0 0 6.7067 -3.5659 1.2558 H 0 0 0 0 0 0 7.9465 -2.7368 3.6162 H 0 0 0 0 0 0 7.0341 -1.2101 5.7028 H 0 0 0 0 0 0 4.4171 -0.6735 5.0558 H 0 0 0 0 0 0 -1.0917 -3.0744 -2.1650 H 0 0 0 0 0 0 0.7421 -0.4751 1.0827 N 0 3 2 0 0 0 0.1852 -0.1383 1.8545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 46 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 46 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 23 24 2 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03977353 > 2_S_7_4_1_3 > 46_R_8_7_6_47 > 43.4069 > 7.63539e-05 > 1 > 2_S_7_4_1_3 > 46_R_8_7_6_47 > 2_S_7_4_1_3 > 46_R_8_7_6_47 > ZINC03977353-3054 $$$$ ZINC03977392 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.6425 7.8150 -2.1535 C 0 0 0 0 0 0 -2.8833 6.4747 -2.1699 C 0 0 0 0 0 0 -0.9130 7.2426 -0.8001 C 0 0 0 0 0 0 0.0693 7.2978 -1.9820 C 0 0 0 0 0 0 -2.7500 5.9761 0.2728 C 0 0 0 0 0 0 -3.4779 4.6438 0.2077 C 0 0 0 0 0 0 -4.8918 4.5413 0.2166 C 0 0 0 0 0 0 -5.5198 3.2698 0.1753 C 0 0 0 0 0 0 -4.7493 2.0853 0.1112 C 0 0 0 0 0 0 -3.3509 2.2155 0.0836 C 0 0 0 0 0 0 -2.7300 3.4576 0.1287 C 0 0 0 0 0 0 -1.3690 3.3631 0.0500 O 0 0 0 0 0 0 -1.0661 2.0264 -0.0447 C 0 0 0 0 0 0 0.1798 1.5323 -0.1712 C 0 0 0 0 0 0 1.4442 2.2094 -0.2386 C 0 0 0 0 0 0 2.6859 1.6265 -0.3499 C 0 0 0 0 0 0 3.7353 2.5946 -0.3907 C 0 0 0 0 0 0 3.2889 3.8863 -0.3101 C 0 0 0 0 0 0 1.5576 3.9556 -0.1805 S 0 0 0 0 0 0 2.9328 0.1483 -0.4196 C 0 0 0 0 0 0 -2.2946 1.2135 -0.0155 C 0 0 0 0 0 0 -2.4071 -0.0076 -0.0851 O 0 0 0 0 0 0 -5.6504 5.6738 0.2464 O 0 0 0 0 0 0 -4.3039 7.9065 -1.2915 H 0 0 0 0 0 0 -2.9728 8.6750 -2.1646 H 0 0 0 0 0 0 -4.2734 7.8991 -3.0398 H 0 0 0 0 0 0 -2.2881 6.4104 -3.0812 H 0 0 0 0 0 0 -3.6055 5.6612 -2.2542 H 0 0 0 0 0 0 -1.3262 8.2326 -0.6012 H 0 0 0 0 0 0 -0.3379 6.9752 0.0885 H 0 0 0 0 0 0 0.4876 6.3162 -2.2100 H 0 0 0 0 0 0 -0.3921 7.6917 -2.8881 H 0 0 0 0 0 0 0.9075 7.9562 -1.7481 H 0 0 0 0 0 0 -3.4246 6.7975 0.5150 H 0 0 0 0 0 0 -2.0566 5.9070 1.1125 H 0 0 0 0 0 0 -6.5981 3.1869 0.1852 H 0 0 0 0 0 0 -5.2149 1.1095 0.0731 H 0 0 0 0 0 0 0.2491 0.4551 -0.2414 H 0 0 0 0 0 0 4.7757 2.3110 -0.4741 H 0 0 0 0 0 0 3.8799 4.7916 -0.3126 H 0 0 0 0 0 0 2.4438 -0.2947 -1.2875 H 0 0 0 0 0 0 3.9965 -0.0787 -0.4959 H 0 0 0 0 0 0 2.5570 -0.3580 0.4699 H 0 0 0 0 0 0 -6.5802 5.5112 0.3524 H 0 0 0 0 0 0 -2.0034 6.2452 -0.9846 N 0 3 0 0 0 0 -1.5292 5.3689 -1.1636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 45 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03977392 > 42.8507 > 0.000100893 > 1 > ZINC03977392-3055 $$$$ ZINC03977571 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.8038 3.4827 0.8580 C 0 0 0 0 0 0 0.3009 3.2678 1.1021 C 0 0 0 0 0 0 -1.2815 1.5823 1.9955 C 0 0 0 0 0 0 -0.9879 1.6485 3.5036 C 0 0 0 0 0 0 -0.1682 1.2083 -0.1906 C 0 0 0 0 0 0 -0.0383 -0.2448 -0.2799 N 0 0 0 0 0 0 1.1820 -0.9398 -0.2413 C 0 0 0 0 0 0 2.4866 -0.4167 -0.1294 C 0 0 0 0 0 0 3.5626 -1.3290 -0.1083 C 0 0 0 0 0 0 3.3264 -2.7201 -0.1977 C 0 0 0 0 0 0 2.0117 -3.2219 -0.3131 C 0 0 0 0 0 0 0.9364 -2.3084 -0.3362 C 0 0 0 0 0 0 -0.5287 -2.4994 -0.4421 C 0 0 0 0 0 0 -1.2486 -3.5467 -0.5418 N 0 0 0 0 0 0 -0.6752 -4.8128 -0.5906 C 0 0 0 0 0 0 -0.3006 -5.3764 -1.8287 C 0 0 0 0 0 0 0.2840 -6.6564 -1.8765 C 0 0 0 0 0 0 0.4872 -7.3869 -0.6881 C 0 0 0 0 0 0 0.0916 -6.8350 0.5473 C 0 0 0 0 0 0 -0.4930 -5.5549 0.5953 C 0 0 0 0 0 0 1.1059 -8.7686 -0.7412 C 0 0 0 0 0 0 -1.0790 -1.0918 -0.3856 C 0 0 0 0 0 0 -2.2649 -0.7620 -0.3754 O 0 0 0 0 0 0 2.1323 3.1178 -0.1152 H 0 0 0 0 0 0 2.0430 4.5474 0.8881 H 0 0 0 0 0 0 2.4119 2.9996 1.6244 H 0 0 0 0 0 0 -0.2888 3.7766 0.3366 H 0 0 0 0 0 0 0.0517 3.7644 2.0404 H 0 0 0 0 0 0 -2.0741 2.2830 1.7246 H 0 0 0 0 0 0 -1.6854 0.5894 1.7996 H 0 0 0 0 0 0 -1.8863 1.4050 4.0737 H 0 0 0 0 0 0 -0.2213 0.9306 3.7988 H 0 0 0 0 0 0 -0.6687 2.6374 3.8331 H 0 0 0 0 0 0 0.6028 1.6184 -0.8428 H 0 0 0 0 0 0 -1.1054 1.5278 -0.6539 H 0 0 0 0 0 0 2.6892 0.6420 -0.0728 H 0 0 0 0 0 0 4.5793 -0.9683 -0.0296 H 0 0 0 0 0 0 4.1600 -3.4094 -0.1831 H 0 0 0 0 0 0 1.8553 -4.2886 -0.3830 H 0 0 0 0 0 0 -0.4614 -4.8312 -2.7474 H 0 0 0 0 0 0 0.5665 -7.0786 -2.8304 H 0 0 0 0 0 0 0.2254 -7.3955 1.4615 H 0 0 0 0 0 0 -0.8029 -5.1477 1.5464 H 0 0 0 0 0 0 0.3289 -9.5236 -0.8638 H 0 0 0 0 0 0 1.8011 -8.8538 -1.5770 H 0 0 0 0 0 0 1.6546 -8.9873 0.1754 H 0 0 0 0 0 0 -0.0678 1.8252 1.1636 N 0 3 0 0 0 0 0.6904 1.3508 1.6347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 47 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 47 1 0 0 0 6 22 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03977571 > 74.7342 > 6.94861e-05 > 1 > ZINC03977571-3056 $$$$ ZINC03977595 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.8810 5.3510 -1.9213 C 0 0 0 0 0 0 5.8968 4.1806 -1.8535 C 0 0 0 0 0 0 5.0463 4.3548 -0.7321 O 0 0 0 0 0 0 4.0937 3.4434 -0.4716 C 0 0 0 0 0 0 3.9074 2.4496 -1.1760 O 0 0 0 0 0 0 3.3140 3.8115 0.7357 C 0 0 0 0 0 0 2.3292 3.0290 1.2374 C 0 0 0 0 0 0 1.8687 1.7425 0.7452 C 0 0 0 0 0 0 0.7372 1.5574 0.0444 C 0 0 0 0 0 0 0.5584 0.1417 -0.1996 C 0 0 0 0 0 0 -0.5287 -0.3807 -0.8094 C 0 0 0 0 0 0 -0.8290 -1.7884 -1.1295 C 0 0 0 0 0 0 0.1608 -2.7314 -1.4891 C 0 0 0 0 0 0 -0.1865 -4.0696 -1.7592 C 0 0 0 0 0 0 -1.5286 -4.4828 -1.6691 C 0 0 0 0 0 0 -2.5225 -3.5532 -1.3122 C 0 0 0 0 0 0 -2.1719 -2.2155 -1.0444 C 0 0 0 0 0 0 1.7318 -0.6332 0.3607 C 0 0 0 0 0 0 2.5611 0.4395 1.0838 C 0 0 0 0 0 0 -0.1461 2.5562 -0.3493 N 0 0 0 0 0 0 -1.4982 2.6692 0.1870 C 0 0 0 0 0 0 -1.7003 4.0352 0.8683 C 0 0 0 0 0 0 -1.4042 5.0806 -0.0542 O 0 0 0 0 0 0 -0.0506 5.0274 -0.4967 C 0 0 0 0 0 0 0.2221 3.6831 -1.2010 C 0 0 0 0 0 0 3.5422 5.0224 1.4515 C 0 0 0 0 0 0 3.6748 5.9979 2.0625 N 0 0 0 0 0 0 7.4933 5.4012 -1.0206 H 0 0 0 0 0 0 7.5503 5.2457 -2.7752 H 0 0 0 0 0 0 6.3550 6.3005 -2.0235 H 0 0 0 0 0 0 6.4381 3.2372 -1.7658 H 0 0 0 0 0 0 5.3023 4.1347 -2.7672 H 0 0 0 0 0 0 1.8189 3.3949 2.1164 H 0 0 0 0 0 0 -1.2789 0.3122 -1.1575 H 0 0 0 0 0 0 1.1922 -2.4387 -1.5923 H 0 0 0 0 0 0 0.5790 -4.7781 -2.0405 H 0 0 0 0 0 0 -1.7949 -5.5093 -1.8761 H 0 0 0 0 0 0 -3.5542 -3.8656 -1.2414 H 0 0 0 0 0 0 -2.9443 -1.5141 -0.7643 H 0 0 0 0 0 0 1.4037 -1.4282 1.0311 H 0 0 0 0 0 0 2.3248 -1.0617 -0.4454 H 0 0 0 0 0 0 2.5532 0.2862 2.1633 H 0 0 0 0 0 0 3.5964 0.4476 0.7415 H 0 0 0 0 0 0 -2.2156 2.5492 -0.6256 H 0 0 0 0 0 0 -1.6884 1.8661 0.9005 H 0 0 0 0 0 0 -1.0676 4.1236 1.7531 H 0 0 0 0 0 0 -2.7325 4.1383 1.2035 H 0 0 0 0 0 0 0.6201 5.1700 0.3510 H 0 0 0 0 0 0 0.1315 5.8536 -1.1841 H 0 0 0 0 0 0 1.2687 3.6099 -1.4972 H 0 0 0 0 0 0 -0.3614 3.6257 -2.1206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 M END > ZINC03977595 > 51.3469 > 0.000111332 > 1 > ZINC03977595-3057 $$$$ ZINC03977596 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.2638 4.6127 6.2303 C 0 0 0 0 0 0 -7.3961 3.7802 5.2830 C 0 0 0 0 0 0 -7.2441 4.4798 4.0588 O 0 0 0 0 0 0 -6.5141 3.9379 3.0692 C 0 0 0 0 0 0 -5.9479 2.8484 3.1741 O 0 0 0 0 0 0 -6.4746 4.8270 1.8820 C 0 0 0 0 0 0 -5.8521 4.4815 0.7301 C 0 0 0 0 0 0 -5.1538 3.2449 0.4245 C 0 0 0 0 0 0 -3.8152 3.1040 0.4005 C 0 0 0 0 0 0 -3.5048 1.7652 -0.0765 C 0 0 0 0 0 0 -2.3085 1.1365 -0.1136 C 0 0 0 0 0 0 -1.0168 1.5482 0.4548 C 0 0 0 0 0 0 0.1521 1.4315 -0.3259 C 0 0 0 0 0 0 1.4017 1.8173 0.1979 C 0 0 0 0 0 0 1.4918 2.3154 1.5118 C 0 0 0 0 0 0 0.3316 2.4224 2.3021 C 0 0 0 0 0 0 -0.9161 2.0355 1.7759 C 0 0 0 0 0 0 -4.7642 1.0787 -0.5473 C 0 0 0 0 0 0 -5.8815 2.0041 -0.0480 C 0 0 0 0 0 0 -2.8995 4.1238 0.6455 N 0 0 0 0 0 0 -1.9102 4.5452 -0.3419 C 0 0 0 0 0 0 -2.0950 6.0335 -0.6905 C 0 0 0 0 0 0 -2.0211 6.8213 0.4960 O 0 0 0 0 0 0 -3.0347 6.4662 1.4329 C 0 0 0 0 0 0 -2.8909 4.9823 1.8263 C 0 0 0 0 0 0 -7.0843 6.1149 1.8724 C 0 0 0 0 0 0 -7.5480 7.1751 1.8139 N 0 0 0 0 0 0 -9.2508 4.7912 5.8030 H 0 0 0 0 0 0 -8.3994 4.1003 7.1827 H 0 0 0 0 0 0 -7.8053 5.5808 6.4334 H 0 0 0 0 0 0 -7.8606 2.8098 5.1009 H 0 0 0 0 0 0 -6.4179 3.5976 5.7305 H 0 0 0 0 0 0 -5.8761 5.2056 -0.0713 H 0 0 0 0 0 0 -2.3058 0.1326 -0.5115 H 0 0 0 0 0 0 0.0914 1.0510 -1.3352 H 0 0 0 0 0 0 2.2914 1.7297 -0.4086 H 0 0 0 0 0 0 2.4498 2.6113 1.9144 H 0 0 0 0 0 0 0.3966 2.7998 3.3121 H 0 0 0 0 0 0 -1.8053 2.1191 2.3846 H 0 0 0 0 0 0 -4.7594 1.0090 -1.6355 H 0 0 0 0 0 0 -4.8524 0.0751 -0.1296 H 0 0 0 0 0 0 -6.4190 1.5556 0.7882 H 0 0 0 0 0 0 -6.5975 2.2400 -0.8356 H 0 0 0 0 0 0 -0.9091 4.3814 0.0588 H 0 0 0 0 0 0 -1.9922 3.9375 -1.2438 H 0 0 0 0 0 0 -3.0512 6.1966 -1.1905 H 0 0 0 0 0 0 -1.3154 6.3564 -1.3806 H 0 0 0 0 0 0 -4.0181 6.6666 1.0067 H 0 0 0 0 0 0 -2.9389 7.0985 2.3157 H 0 0 0 0 0 0 -3.6739 4.6862 2.5232 H 0 0 0 0 0 0 -1.9461 4.8356 2.3510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 M END > ZINC03977596 > 53.0183 > 0.000102535 > 1 > ZINC03977596-3058 $$$$ ZINC03977619 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.9936 -1.3180 -1.3755 C 0 0 0 0 0 0 -4.7304 -0.5221 -1.1189 C 0 0 0 0 0 0 -4.7310 0.5138 -0.1635 C 0 0 0 0 0 0 -3.5609 1.2626 0.0679 C 0 0 0 0 0 0 -2.3756 0.9774 -0.6437 C 0 0 0 0 0 0 -2.3862 -0.0503 -1.6168 C 0 0 0 0 0 0 -3.5571 -0.7985 -1.8491 C 0 0 0 0 0 0 -1.1397 1.7883 -0.3850 C 0 0 0 0 0 0 -1.2023 2.9744 -0.0697 O 0 0 0 0 0 0 0.0052 1.0929 -0.4288 N 0 0 0 0 0 0 1.2343 1.6393 -0.2418 N 0 0 0 0 0 0 2.2641 0.8955 -0.0254 C 0 0 0 0 0 0 2.4024 -0.5567 0.1473 C 0 0 0 0 0 0 1.4614 -1.6084 0.1440 C 0 0 0 0 0 0 1.9288 -2.9248 0.3526 C 0 0 0 0 0 0 3.3042 -3.1798 0.5633 C 0 0 0 0 0 0 4.2395 -2.1227 0.5764 C 0 0 0 0 0 0 3.7570 -0.8149 0.3681 C 0 0 0 0 0 0 4.4753 0.3970 0.3481 N 0 0 0 0 0 0 3.6413 1.4274 0.1294 C 0 0 0 0 0 0 3.9829 2.6088 0.1040 O 0 0 0 0 0 0 5.9224 0.5346 0.5159 C 0 0 0 0 0 0 6.0447 2.0770 2.4730 C 0 0 0 0 0 0 6.5511 2.2356 3.9181 C 0 0 0 0 0 0 8.0696 2.0403 4.0046 C 0 0 0 0 0 0 8.4612 0.6936 3.3848 C 0 0 0 0 0 0 7.9303 0.5753 1.9457 C 0 0 0 0 0 0 -6.5996 -0.8257 -2.1366 H 0 0 0 0 0 0 -5.7596 -2.3252 -1.7215 H 0 0 0 0 0 0 -6.5901 -1.4054 -0.4668 H 0 0 0 0 0 0 -5.6304 0.7455 0.3897 H 0 0 0 0 0 0 -3.5735 2.0631 0.7953 H 0 0 0 0 0 0 -1.5086 -0.2612 -2.2098 H 0 0 0 0 0 0 -3.5576 -1.5763 -2.5998 H 0 0 0 0 0 0 -0.0430 0.1059 -0.6167 H 0 0 0 0 0 0 0.4050 -1.4433 -0.0013 H 0 0 0 0 0 0 1.2272 -3.7486 0.3528 H 0 0 0 0 0 0 3.6372 -4.1978 0.7168 H 0 0 0 0 0 0 5.2849 -2.3402 0.7381 H 0 0 0 0 0 0 6.3790 -0.3670 0.1057 H 0 0 0 0 0 0 6.2771 1.3387 -0.1341 H 0 0 0 0 0 0 6.4150 2.8951 1.8514 H 0 0 0 0 0 0 4.9586 2.1661 2.4895 H 0 0 0 0 0 0 6.0492 1.5205 4.5724 H 0 0 0 0 0 0 6.2849 3.2247 4.2964 H 0 0 0 0 0 0 8.3980 2.0886 5.0447 H 0 0 0 0 0 0 8.5801 2.8541 3.4858 H 0 0 0 0 0 0 8.0772 -0.1229 3.9991 H 0 0 0 0 0 0 9.5481 0.5892 3.3907 H 0 0 0 0 0 0 8.1983 -0.4058 1.5493 H 0 0 0 0 0 0 8.4214 1.3144 1.3088 H 0 0 0 0 0 0 6.4542 0.7664 1.8881 N 0 3 0 0 0 0 6.0488 0.0542 2.4787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03977619 > 89.8851 > 7.49021e-05 > 1 > ZINC03977619-3059 $$$$ ZINC03977620 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.1284 13.1204 1.2006 C 0 0 0 0 0 0 -1.3845 11.8550 0.8259 C 0 0 0 0 0 0 -0.0173 11.7220 1.1402 C 0 0 0 0 0 0 0.6800 10.5524 0.7810 C 0 0 0 0 0 0 0.0178 9.4990 0.1141 C 0 0 0 0 0 0 -1.3512 9.6453 -0.2147 C 0 0 0 0 0 0 -2.0485 10.8162 0.1432 C 0 0 0 0 0 0 0.7825 8.2650 -0.2692 C 0 0 0 0 0 0 1.9813 8.3088 -0.5374 O 0 0 0 0 0 0 0.0819 7.1244 -0.2134 N 0 0 0 0 0 0 0.5933 5.8953 -0.4983 N 0 0 0 0 0 0 -0.1384 4.8442 -0.3513 C 0 0 0 0 0 0 0.2662 3.4724 -0.6060 C 0 0 0 0 0 0 1.4857 2.9508 -1.0717 C 0 0 0 0 0 0 1.5862 1.5507 -1.2315 C 0 0 0 0 0 0 0.4874 0.7086 -0.9310 C 0 0 0 0 0 0 -0.7326 1.2474 -0.4628 C 0 0 0 0 0 0 -0.8139 2.6454 -0.3053 C 0 0 0 0 0 0 -1.8946 3.4346 0.1387 N 0 0 0 0 0 0 -1.5524 4.7376 0.1161 C 0 0 0 0 0 0 -2.2956 5.6701 0.4424 O 0 0 0 0 0 0 -3.2189 2.9230 0.4988 C 0 0 0 0 0 0 -3.5718 3.6129 2.8591 C 0 0 0 0 0 0 -4.3143 4.6075 3.7677 C 0 0 0 0 0 0 -5.8347 4.4246 3.6599 C 0 0 0 0 0 0 -6.2784 4.5171 2.1931 C 0 0 0 0 0 0 -5.4953 3.5299 1.3090 C 0 0 0 0 0 0 -2.0173 13.8679 0.4146 H 0 0 0 0 0 0 -3.1917 12.9248 1.3409 H 0 0 0 0 0 0 -1.7387 13.5398 2.1288 H 0 0 0 0 0 0 0.5062 12.5193 1.6491 H 0 0 0 0 0 0 1.7322 10.4641 1.0161 H 0 0 0 0 0 0 -1.8749 8.8738 -0.7593 H 0 0 0 0 0 0 -3.0914 10.9217 -0.1197 H 0 0 0 0 0 0 -0.8865 7.1553 0.0802 H 0 0 0 0 0 0 2.3190 3.6016 -1.3021 H 0 0 0 0 0 0 2.5112 1.1187 -1.5894 H 0 0 0 0 0 0 0.5879 -0.3602 -1.0649 H 0 0 0 0 0 0 -1.5589 0.5871 -0.2434 H 0 0 0 0 0 0 -3.7610 2.8349 -0.4444 H 0 0 0 0 0 0 -3.1326 1.9075 0.8879 H 0 0 0 0 0 0 -3.7310 2.5928 3.2142 H 0 0 0 0 0 0 -2.4989 3.8031 2.9222 H 0 0 0 0 0 0 -4.0450 5.6312 3.4998 H 0 0 0 0 0 0 -3.9983 4.4749 4.8042 H 0 0 0 0 0 0 -6.3480 5.1809 4.2570 H 0 0 0 0 0 0 -6.1250 3.4587 4.0777 H 0 0 0 0 0 0 -6.1368 5.5372 1.8305 H 0 0 0 0 0 0 -7.3492 4.3178 2.1179 H 0 0 0 0 0 0 -5.7968 3.6701 0.2692 H 0 0 0 0 0 0 -5.7515 2.5027 1.5763 H 0 0 0 0 0 0 -4.0289 3.7356 1.4483 N 0 3 0 0 0 0 -3.8377 4.6984 1.1769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03977620 > 79.8989 > 9.43842e-05 > 1 > ZINC03977620-3060 $$$$ ZINC03977642 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.0022 -0.8521 -3.5584 C 0 0 0 0 0 0 1.8394 -0.6588 -4.3263 C 0 0 0 0 0 0 0.7547 0.0633 -3.7919 C 0 0 0 0 0 0 0.8152 0.6033 -2.4885 C 0 0 0 0 0 0 1.9882 0.3997 -1.7257 C 0 0 0 0 0 0 3.0756 -0.3208 -2.2576 C 0 0 0 0 0 0 -0.3694 1.3243 -1.9852 C 0 0 0 0 0 0 -0.8239 1.4547 -0.7201 C 0 0 0 0 0 0 -0.2511 0.7863 0.5111 C 0 0 0 0 0 0 -1.3358 1.0014 1.5781 C 0 0 0 0 0 0 -2.3110 1.9636 0.9170 C 0 0 0 0 0 0 -2.0150 2.2019 -0.3751 C 0 0 0 0 0 0 -2.7115 3.0390 -1.2392 N 0 0 0 0 0 0 -2.1755 4.3100 -1.7221 C 0 0 0 0 0 0 -2.1990 4.4003 -3.2622 C 0 0 0 0 0 0 -3.4963 4.0823 -3.7584 O 0 0 0 0 0 0 -3.8924 2.7636 -3.3931 C 0 0 0 0 0 0 -3.9767 2.6590 -1.8600 C 0 0 0 0 0 0 -3.4537 2.5815 1.5987 C 0 0 0 0 0 0 -3.8898 2.4427 2.8042 N 0 0 0 0 0 0 -3.2755 1.5888 3.6541 N 0 0 0 0 0 0 -3.6386 1.3682 4.9225 C 0 0 0 0 0 0 -4.5895 1.9232 5.4725 O 0 0 0 0 0 0 -2.8028 0.3878 5.6436 C 0 0 0 0 0 0 -2.8815 -0.0737 6.9292 C 0 0 0 0 0 0 -1.8221 -1.0099 7.0934 C 0 0 0 0 0 0 -1.1701 -1.0539 5.8940 C 0 0 0 0 0 0 -1.7534 -0.2090 4.9991 O 0 0 0 0 0 0 3.8360 -1.4053 -3.9662 H 0 0 0 0 0 0 1.7773 -1.0664 -5.3249 H 0 0 0 0 0 0 -0.1346 0.1964 -4.3909 H 0 0 0 0 0 0 2.0847 0.8119 -0.7354 H 0 0 0 0 0 0 3.9687 -0.4625 -1.6665 H 0 0 0 0 0 0 -0.9281 1.8285 -2.7554 H 0 0 0 0 0 0 -0.0463 -0.2711 0.3380 H 0 0 0 0 0 0 0.6681 1.2873 0.8127 H 0 0 0 0 0 0 -1.8357 0.0612 1.8163 H 0 0 0 0 0 0 -0.8990 1.4227 2.4846 H 0 0 0 0 0 0 -2.7740 5.1178 -1.2997 H 0 0 0 0 0 0 -1.1575 4.4513 -1.3557 H 0 0 0 0 0 0 -1.4578 3.7392 -3.7105 H 0 0 0 0 0 0 -1.9390 5.4110 -3.5774 H 0 0 0 0 0 0 -3.1910 2.0313 -3.7962 H 0 0 0 0 0 0 -4.8648 2.5493 -3.8368 H 0 0 0 0 0 0 -4.2439 1.6414 -1.5712 H 0 0 0 0 0 0 -4.7666 3.3125 -1.4879 H 0 0 0 0 0 0 -4.0047 3.2629 0.9509 H 0 0 0 0 0 0 -2.4814 1.0882 3.2809 H 0 0 0 0 0 0 -3.6204 0.2354 7.6550 H 0 0 0 0 0 0 -1.5701 -1.5784 7.9772 H 0 0 0 0 0 0 -0.3159 -1.6036 5.5244 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 M END > ZINC03977642 > 63.2823 > 6.16794e-05 > 1 > ZINC03977642-3061 $$$$ ZINC03977644 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.2562 6.3462 0.1542 C 0 0 0 0 0 0 -6.1926 6.9923 0.8101 C 0 0 0 0 0 0 -4.9027 6.4273 0.7849 C 0 0 0 0 0 0 -4.6551 5.2146 0.1047 C 0 0 0 0 0 0 -5.7334 4.5734 -0.5476 C 0 0 0 0 0 0 -7.0246 5.1363 -0.5256 C 0 0 0 0 0 0 -3.2842 4.6699 0.1447 C 0 0 0 0 0 0 -2.8613 3.3897 0.0675 C 0 0 0 0 0 0 -3.7379 2.1528 0.0126 C 0 0 0 0 0 0 -2.7602 0.9986 0.2933 C 0 0 0 0 0 0 -1.4049 1.6717 0.2355 C 0 0 0 0 0 0 -1.4647 3.0092 0.1203 C 0 0 0 0 0 0 -0.3818 3.8764 0.0300 N 0 0 0 0 0 0 -0.0703 4.6380 -1.1783 C 0 0 0 0 0 0 0.0562 6.1502 -0.8975 C 0 0 0 0 0 0 0.9417 6.3803 0.1947 O 0 0 0 0 0 0 0.4765 5.7557 1.3871 C 0 0 0 0 0 0 0.4393 4.2311 1.1832 C 0 0 0 0 0 0 -0.1760 0.9039 0.2749 C 0 0 0 0 0 0 -0.1241 -0.3754 0.3737 N 0 0 0 0 0 0 1.1074 -0.9425 0.3907 N 0 0 0 0 0 0 1.3373 -2.2575 0.4973 C 0 0 0 0 0 0 0.4518 -3.1058 0.5963 O 0 0 0 0 0 0 2.7630 -2.6410 0.4897 C 0 0 0 0 0 0 3.3524 -3.8725 0.5782 C 0 0 0 0 0 0 4.7582 -3.6588 0.5202 C 0 0 0 0 0 0 4.9284 -2.3089 0.4002 C 0 0 0 0 0 0 3.7239 -1.6725 0.3802 O 0 0 0 0 0 0 -8.2469 6.7771 0.1720 H 0 0 0 0 0 0 -6.3657 7.9200 1.3359 H 0 0 0 0 0 0 -4.0982 6.9311 1.3008 H 0 0 0 0 0 0 -5.5868 3.6568 -1.0937 H 0 0 0 0 0 0 -7.8375 4.6383 -1.0338 H 0 0 0 0 0 0 -2.5216 5.4249 0.2314 H 0 0 0 0 0 0 -4.5444 2.1942 0.7458 H 0 0 0 0 0 0 -4.1616 2.0412 -0.9849 H 0 0 0 0 0 0 -2.8453 0.2014 -0.4468 H 0 0 0 0 0 0 -2.9182 0.5719 1.2847 H 0 0 0 0 0 0 0.8687 4.2634 -1.5867 H 0 0 0 0 0 0 -0.8327 4.4627 -1.9390 H 0 0 0 0 0 0 -0.9144 6.5991 -0.6884 H 0 0 0 0 0 0 0.4449 6.6586 -1.7800 H 0 0 0 0 0 0 -0.5095 6.1375 1.6572 H 0 0 0 0 0 0 1.1502 6.0075 2.2063 H 0 0 0 0 0 0 0.0511 3.7468 2.0806 H 0 0 0 0 0 0 1.4509 3.8541 1.0300 H 0 0 0 0 0 0 0.7297 1.5083 0.2117 H 0 0 0 0 0 0 1.9029 -0.3271 0.3134 H 0 0 0 0 0 0 2.8209 -4.8090 0.6730 H 0 0 0 0 0 0 5.5440 -4.3996 0.5610 H 0 0 0 0 0 0 5.7948 -1.6674 0.3208 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 M END > ZINC03977644 > 63.111 > 0.000106264 > 1 > ZINC03977644-3062 $$$$ ZINC03977669 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.3049 5.8298 1.8184 C 0 0 0 0 0 0 -4.7898 4.4881 2.3742 C 0 0 0 0 0 0 -6.2236 3.0173 0.9292 C 0 0 0 0 0 0 -7.1970 2.6355 2.0574 C 0 0 0 0 0 0 -3.8695 3.4384 0.2892 C 0 0 0 0 0 0 -2.4443 3.3459 0.6100 N 0 0 0 0 0 0 -1.6884 2.1571 0.6444 C 0 0 0 0 0 0 -2.1193 0.8325 0.4288 C 0 0 0 0 0 0 -1.1566 -0.1960 0.5160 C 0 0 0 0 0 0 0.1946 0.1025 0.8095 C 0 0 0 0 0 0 0.6108 1.4354 1.0214 C 0 0 0 0 0 0 -0.3560 2.4599 0.9340 C 0 0 0 0 0 0 -0.2726 3.9173 1.0976 C 0 0 0 0 0 0 0.7143 4.6949 1.3842 N 0 0 0 0 0 0 1.9646 4.2011 1.5786 N 0 0 0 0 0 0 3.0320 4.9578 1.8701 C 0 0 0 0 0 0 2.9980 6.1836 1.9468 O 0 0 0 0 0 0 4.3179 4.1987 2.0170 C 0 0 0 0 0 0 4.3531 2.9345 2.6525 C 0 0 0 0 0 0 5.5710 2.2389 2.7864 C 0 0 0 0 0 0 6.7657 2.8026 2.2954 C 0 0 0 0 0 0 6.7392 4.0704 1.6807 C 0 0 0 0 0 0 5.5221 4.7663 1.5481 C 0 0 0 0 0 0 8.0779 2.0608 2.4466 C 0 0 0 0 0 0 -1.6583 4.4025 0.8772 C 0 0 0 0 0 0 -2.0514 5.5646 0.9574 O 0 0 0 0 0 0 -5.2017 6.6104 2.5739 H 0 0 0 0 0 0 -4.7385 6.1679 0.9502 H 0 0 0 0 0 0 -6.3601 5.7959 1.5476 H 0 0 0 0 0 0 -5.3571 4.2365 3.2707 H 0 0 0 0 0 0 -3.7687 4.6160 2.7335 H 0 0 0 0 0 0 -6.6318 3.8413 0.3416 H 0 0 0 0 0 0 -6.1673 2.1668 0.2474 H 0 0 0 0 0 0 -6.8090 1.8264 2.6777 H 0 0 0 0 0 0 -7.4346 3.4798 2.7056 H 0 0 0 0 0 0 -8.1450 2.2920 1.6396 H 0 0 0 0 0 0 -4.0507 4.3562 -0.2741 H 0 0 0 0 0 0 -4.0747 2.6455 -0.4309 H 0 0 0 0 0 0 -3.1432 0.5827 0.1934 H 0 0 0 0 0 0 -1.4485 -1.2248 0.3513 H 0 0 0 0 0 0 0.9178 -0.7004 0.8670 H 0 0 0 0 0 0 1.6491 1.6310 1.2382 H 0 0 0 0 0 0 2.1002 3.2114 1.4669 H 0 0 0 0 0 0 3.4560 2.4958 3.0627 H 0 0 0 0 0 0 5.5896 1.2770 3.2790 H 0 0 0 0 0 0 7.6522 4.5191 1.3151 H 0 0 0 0 0 0 5.5122 5.7433 1.0837 H 0 0 0 0 0 0 8.5711 2.3547 3.3736 H 0 0 0 0 0 0 7.9194 0.9823 2.4688 H 0 0 0 0 0 0 8.7488 2.2842 1.6165 H 0 0 0 0 0 0 -4.8506 3.3462 1.4100 N 0 3 0 0 0 0 -4.5541 2.5391 1.9413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 51 1 0 0 0 6 25 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03977669 > 86.8487 > 0.000111846 > 1 > ZINC03977669-3063 $$$$ ZINC03977719 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -11.1405 11.7521 -0.9600 C 0 0 0 0 0 0 -9.7703 12.0305 -0.7944 C 0 0 0 0 0 0 -8.8529 10.9771 -0.6105 C 0 0 0 0 0 0 -9.2962 9.6382 -0.5905 C 0 0 0 0 0 0 -10.6736 9.3656 -0.7572 C 0 0 0 0 0 0 -11.5913 10.4185 -0.9411 C 0 0 0 0 0 0 -8.3883 8.6581 -0.4121 N 0 0 0 0 0 0 -8.6652 7.3617 -0.3714 N 0 0 0 0 0 0 -7.7271 6.4921 -0.1875 C 0 0 0 0 0 0 -6.2880 6.6491 0.0528 C 0 0 0 0 0 0 -5.4351 5.6111 0.2033 C 0 0 0 0 0 0 -4.1208 6.1609 0.5125 C 0 0 0 0 0 0 -2.9341 5.5220 0.6162 C 0 0 0 0 0 0 -2.5865 4.1319 0.2972 C 0 0 0 0 0 0 -2.9009 3.5736 -0.9583 C 0 0 0 0 0 0 -2.5469 2.2444 -1.2546 C 0 0 0 0 0 0 -1.8654 1.4686 -0.2972 C 0 0 0 0 0 0 -1.5257 2.0165 0.9617 C 0 0 0 0 0 0 -1.8874 3.3548 1.2433 C 0 0 0 0 0 0 -0.8070 1.2064 1.9658 N 0 3 0 0 0 0 -0.4986 0.0565 1.6694 O 0 0 0 0 0 0 -0.5535 1.7201 3.0509 O 0 5 0 0 0 0 -4.2071 7.6550 0.7098 C 0 0 0 0 0 0 -5.6160 8.0027 0.2194 C 0 0 0 0 0 0 -5.7600 4.2544 0.1903 N 0 0 0 0 0 0 -5.5649 3.3964 1.3558 C 0 0 0 0 0 0 -6.8517 2.6230 1.6888 C 0 0 0 0 0 0 -7.2450 1.8559 0.5542 O 0 0 0 0 0 0 -7.5469 2.6860 -0.5631 C 0 0 0 0 0 0 -6.3140 3.5307 -0.9553 C 0 0 0 0 0 0 -11.8447 12.5596 -1.1009 H 0 0 0 0 0 0 -9.4217 13.0527 -0.8082 H 0 0 0 0 0 0 -7.8058 11.2092 -0.4849 H 0 0 0 0 0 0 -11.0358 8.3482 -0.7448 H 0 0 0 0 0 0 -12.6413 10.1997 -1.0673 H 0 0 0 0 0 0 -7.4264 8.9496 -0.2985 H 0 0 0 0 0 0 -8.0273 5.4495 -0.2092 H 0 0 0 0 0 0 -2.0795 6.1364 0.8596 H 0 0 0 0 0 0 -3.4229 4.1700 -1.6934 H 0 0 0 0 0 0 -2.7975 1.8204 -2.2163 H 0 0 0 0 0 0 -1.5985 0.4481 -0.5330 H 0 0 0 0 0 0 -1.6339 3.7876 2.2005 H 0 0 0 0 0 0 -4.0837 7.8906 1.7677 H 0 0 0 0 0 0 -3.4380 8.1800 0.1418 H 0 0 0 0 0 0 -5.5805 8.5220 -0.7394 H 0 0 0 0 0 0 -6.1288 8.6238 0.9551 H 0 0 0 0 0 0 -4.7611 2.6888 1.1535 H 0 0 0 0 0 0 -5.2546 3.9941 2.2140 H 0 0 0 0 0 0 -7.6512 3.3044 1.9847 H 0 0 0 0 0 0 -6.6776 1.9504 2.5288 H 0 0 0 0 0 0 -8.4074 3.3117 -0.3279 H 0 0 0 0 0 0 -7.8447 2.0547 -1.4004 H 0 0 0 0 0 0 -6.5663 4.2237 -1.7587 H 0 0 0 0 0 0 -5.5441 2.8687 -1.3511 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03977719 > 75.4897 > 8.07152e-05 > 1 > ZINC03977719-3064 $$$$ ZINC03977727 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.4643 1.7705 3.2141 C 0 0 0 0 0 0 0.9920 2.0844 3.0471 C 0 0 0 0 0 0 0.3575 1.8659 1.8083 C 0 0 0 0 0 0 -1.0103 2.1603 1.6487 C 0 0 0 0 0 0 -1.7593 2.6843 2.7299 C 0 0 0 0 0 0 -1.1179 2.8958 3.9689 C 0 0 0 0 0 0 0.2498 2.6011 4.1273 C 0 0 0 0 0 0 -3.1428 2.9954 2.6542 N 0 0 0 0 0 0 -3.9567 3.0878 1.5885 C 0 0 0 0 0 0 -3.6346 2.9475 0.4076 O 0 0 0 0 0 0 -5.3965 3.4424 2.0340 C 0 0 0 0 0 0 -5.5710 3.9623 3.1419 O 0 0 0 0 0 0 -6.5126 3.0402 1.1405 C 0 0 0 0 0 0 -7.6532 3.7267 0.9137 C 0 0 0 0 0 0 -8.5350 2.8598 0.1413 C 0 0 0 0 0 0 -9.7014 3.1631 -0.4716 C 0 0 0 0 0 0 -10.3397 4.4692 -0.6844 C 0 0 0 0 0 0 -11.7159 4.6200 -0.4146 C 0 0 0 0 0 0 -12.3504 5.8616 -0.6159 C 0 0 0 0 0 0 -11.6130 6.9598 -1.0982 C 0 0 0 0 0 0 -10.2424 6.8130 -1.3841 C 0 0 0 0 0 0 -9.6108 5.5705 -1.1823 C 0 0 0 0 0 0 -7.9634 1.4626 0.0666 C 0 0 0 0 0 0 -6.5181 1.6432 0.5457 C 0 0 0 0 0 0 -7.9839 4.9857 1.4149 N 0 0 0 0 0 0 -9.1797 5.2227 2.2195 C 0 0 0 0 0 0 -8.8218 5.9188 3.5434 C 0 0 0 0 0 0 -8.1582 7.1476 3.2623 O 0 0 0 0 0 0 -6.9277 6.9263 2.5798 C 0 0 0 0 0 0 -7.1736 6.1924 1.2433 C 0 0 0 0 0 0 3.0661 2.6415 2.9536 H 0 0 0 0 0 0 2.6899 1.4919 4.2439 H 0 0 0 0 0 0 2.7612 0.9425 2.5698 H 0 0 0 0 0 0 0.9151 1.4703 0.9718 H 0 0 0 0 0 0 -1.4608 1.9704 0.6864 H 0 0 0 0 0 0 -1.6678 3.2911 4.8105 H 0 0 0 0 0 0 0.7256 2.7747 5.0817 H 0 0 0 0 0 0 -3.6126 3.2378 3.5170 H 0 0 0 0 0 0 -10.1943 2.3546 -0.9913 H 0 0 0 0 0 0 -12.2886 3.7825 -0.0435 H 0 0 0 0 0 0 -13.4034 5.9709 -0.4007 H 0 0 0 0 0 0 -12.0987 7.9126 -1.2524 H 0 0 0 0 0 0 -9.6745 7.6520 -1.7587 H 0 0 0 0 0 0 -8.5590 5.4608 -1.4034 H 0 0 0 0 0 0 -8.0082 1.0610 -0.9466 H 0 0 0 0 0 0 -8.5247 0.8040 0.7307 H 0 0 0 0 0 0 -5.8185 1.5914 -0.2897 H 0 0 0 0 0 0 -6.2413 0.8881 1.2826 H 0 0 0 0 0 0 -9.8754 5.8476 1.6590 H 0 0 0 0 0 0 -9.6905 4.2804 2.4206 H 0 0 0 0 0 0 -8.1928 5.2776 4.1636 H 0 0 0 0 0 0 -9.7273 6.1271 4.1133 H 0 0 0 0 0 0 -6.2474 6.3714 3.2237 H 0 0 0 0 0 0 -6.4529 7.8890 2.3904 H 0 0 0 0 0 0 -6.2239 5.9525 0.7647 H 0 0 0 0 0 0 -7.7005 6.8610 0.5620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03977727 > 84.6581 > 8.57761e-05 > 1 > ZINC03977727-3065 $$$$ ZINC03979152 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.0936 1.5982 -0.0434 C 0 0 0 0 0 0 -0.6260 1.6977 1.2109 N 0 0 0 0 0 0 -0.1398 1.8368 2.4549 C 0 0 0 0 0 0 -1.0650 1.8991 3.4113 N 0 0 0 0 0 0 -2.2656 1.7935 2.7425 N 0 0 0 0 0 0 -1.9511 1.6791 1.4482 C 0 0 0 0 0 0 -3.1398 1.5055 0.1503 S 0 0 0 0 0 0 -4.6409 1.9580 1.0724 C 0 0 0 0 0 0 -5.8985 1.9074 0.1851 C 0 0 2 0 0 0 -5.6955 2.5081 -0.7039 H 0 0 0 0 0 0 -7.1056 2.5174 0.9082 C 0 0 0 0 0 0 -8.3650 2.4649 0.0261 C 0 0 2 0 0 0 -8.1982 3.1012 -0.8456 H 0 0 0 0 0 0 -9.5711 3.0507 0.7840 C 0 0 0 0 0 0 -10.9265 2.7530 0.1588 C 0 0 0 0 0 0 -11.0664 1.8096 -0.8879 C 0 0 0 0 0 0 -12.3412 1.5620 -1.4407 C 0 0 0 0 0 0 -13.4723 2.2397 -0.9503 C 0 0 0 0 0 0 -13.3376 3.1692 0.0964 C 0 0 0 0 0 0 -12.0690 3.4245 0.6508 C 0 0 0 0 0 0 -11.9434 4.3207 1.6711 O 0 0 0 0 0 0 -9.8684 1.0628 -1.4436 C 0 0 0 0 0 0 -8.6541 1.0330 -0.4861 C 0 0 1 0 0 0 -8.9211 0.4179 0.3764 H 0 0 0 0 0 0 -6.2456 0.4690 -0.2445 C 0 0 0 0 0 0 -7.6586 -0.9427 -1.6596 C 0 0 0 0 0 0 -0.1346 0.6465 -0.5239 H 0 0 0 0 0 0 1.1682 1.6584 0.1323 H 0 0 0 0 0 0 -0.2038 2.4137 -0.7034 H 0 0 0 0 0 0 0.9176 1.8936 2.6713 H 0 0 0 0 0 0 -4.7552 1.2975 1.9338 H 0 0 0 0 0 0 -4.4976 2.9657 1.4674 H 0 0 0 0 0 0 -7.2821 1.9881 1.8470 H 0 0 0 0 0 0 -6.8923 3.5531 1.1813 H 0 0 0 0 0 0 -9.6066 2.6584 1.8016 H 0 0 0 0 0 0 -9.4523 4.1314 0.8816 H 0 0 0 0 0 0 -12.4659 0.8521 -2.2464 H 0 0 0 0 0 0 -14.4470 2.0470 -1.3759 H 0 0 0 0 0 0 -14.2158 3.6794 0.4652 H 0 0 0 0 0 0 -12.7591 4.7264 1.9264 H 0 0 0 0 0 0 -9.6016 1.5365 -2.3896 H 0 0 0 0 0 0 -10.2030 0.0512 -1.6749 H 0 0 0 0 0 0 -5.3964 0.0346 -0.7748 H 0 0 0 0 0 0 -6.4133 -0.1569 0.6348 H 0 0 0 0 0 0 -8.3764 -0.9539 -2.4800 H 0 0 0 0 0 0 -6.7330 -1.3597 -2.0601 H 0 0 0 0 0 0 -8.0173 -1.6177 -0.8803 H 0 0 0 0 0 0 -7.4425 0.4287 -1.1275 N 0 3 1 0 0 0 -7.2185 1.0147 -1.9204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 48 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03979152 > 9_R_8_25_11_10 > 12_R_23_14_11_13 > 23_R_48_12_22_24 > 48_R_23_25_26_49 > 33.7266 > 7.89841e-05 > 1 > 9_R_8_25_11_10 > 12_R_23_14_11_13 > 23_R_48_12_22_24 > 48_R_23_25_26_49 > 9_R_8_25_11_10 > 12_R_23_14_11_13 > 23_R_48_12_22_24 > 48_R_23_25_26_49 > ZINC03979152-3066 $$$$ ZINC03979153 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.1080 0.9321 -1.5350 C 0 0 0 0 0 0 -2.5843 1.1800 0.8339 C 0 0 0 0 0 0 -1.6577 0.7816 1.9979 C 0 0 1 0 0 0 -1.6149 -0.3074 2.0629 H 0 0 0 0 0 0 -0.2444 1.3002 1.7072 C 0 0 0 0 0 0 0.2655 0.7798 0.3517 C 0 0 1 0 0 0 0.3594 -0.3062 0.4167 H 0 0 0 0 0 0 -0.7199 1.0971 -0.8000 C 0 0 1 0 0 0 -0.7383 2.1814 -0.9330 H 0 0 0 0 0 0 -0.2020 0.4640 -2.1123 C 0 0 0 0 0 0 1.2573 0.7625 -2.4013 C 0 0 0 0 0 0 1.7344 0.6183 -3.7217 C 0 0 0 0 0 0 3.0826 0.8839 -4.0233 C 0 0 0 0 0 0 3.9634 1.2961 -3.0076 C 0 0 0 0 0 0 3.4964 1.4390 -1.6871 C 0 0 0 0 0 0 2.1448 1.1671 -1.3746 C 0 0 0 0 0 0 1.6724 1.3354 0.0626 C 0 0 0 0 0 0 4.3524 1.8467 -0.7067 O 0 0 0 0 0 0 -2.1798 1.3033 3.3510 C 0 0 0 0 0 0 -3.7233 0.4775 3.8368 S 0 0 0 0 0 0 -4.8479 1.7604 4.3283 C 0 0 0 0 0 0 -5.4045 1.7558 5.6229 C 0 0 0 0 0 0 -6.2994 2.7701 6.0014 C 0 0 0 0 0 0 -6.6213 3.7679 5.0671 C 0 0 0 0 0 0 -6.0457 3.7263 3.7806 C 0 0 0 0 0 0 -5.1754 2.7382 3.4141 N 0 3 0 0 0 0 -4.6831 2.7441 2.2206 O 0 5 0 0 0 0 -2.9032 0.3706 -2.4464 H 0 0 0 0 0 0 -4.1122 0.6449 -1.2179 H 0 0 0 0 0 0 -3.1319 1.9949 -1.7825 H 0 0 0 0 0 0 -2.6674 2.2670 0.7741 H 0 0 0 0 0 0 -3.5877 0.7949 1.0216 H 0 0 0 0 0 0 0.4376 0.9890 2.5010 H 0 0 0 0 0 0 -0.2426 2.3922 1.7152 H 0 0 0 0 0 0 -0.7770 0.8226 -2.9665 H 0 0 0 0 0 0 -0.3120 -0.6212 -2.0850 H 0 0 0 0 0 0 1.0732 0.3017 -4.5162 H 0 0 0 0 0 0 3.4437 0.7728 -5.0360 H 0 0 0 0 0 0 4.9953 1.4999 -3.2549 H 0 0 0 0 0 0 1.7088 2.4046 0.2774 H 0 0 0 0 0 0 2.3954 0.8678 0.7334 H 0 0 0 0 0 0 5.2367 1.9929 -1.0094 H 0 0 0 0 0 0 -1.4485 1.1180 4.1390 H 0 0 0 0 0 0 -2.3272 2.3837 3.3190 H 0 0 0 0 0 0 -5.1415 0.9727 6.3194 H 0 0 0 0 0 0 -6.7338 2.7804 6.9929 H 0 0 0 0 0 0 -7.3090 4.5609 5.3294 H 0 0 0 0 0 0 -6.2445 4.4494 3.0034 H 0 0 0 0 0 0 -2.1103 0.6506 -0.4696 N 0 3 2 0 0 0 -2.0769 -0.3531 -0.3582 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 19 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 49 50 1 0 0 0 M CHG 3 26 1 27 -1 49 1 M END > ZINC03979153 > 3_R_19_2_5_4 > 6_R_8_17_5_7 > 8_R_49_6_10_9 > 49_R_8_2_1_50 > 42.347 > 0.000103393 > 1 > 3_R_19_2_5_4 > 6_R_8_17_5_7 > 8_R_49_6_10_9 > 49_R_8_2_1_50 > 3_R_19_2_5_4 > 6_R_8_17_5_7 > 8_R_49_6_10_9 > 49_R_8_2_1_50 > ZINC03979153-3067 $$$$ ZINC03979287 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.7204 3.3380 -2.5122 C 0 0 0 0 0 0 -3.5982 2.7884 -1.8340 O 0 0 0 0 0 0 -3.7993 1.7277 -0.9762 C 0 0 0 0 0 0 -5.0567 1.0910 -0.8142 C 0 0 0 0 0 0 -5.2018 -0.0080 0.0537 C 0 0 0 0 0 0 -4.0930 -0.4905 0.7728 C 0 0 0 0 0 0 -2.8401 0.1338 0.6233 C 0 0 0 0 0 0 -2.6883 1.2425 -0.2396 C 0 0 0 0 0 0 -1.3542 1.8644 -0.3730 C 0 0 0 0 0 0 -0.1933 1.2234 -0.2871 C 0 0 0 0 0 0 0.9584 2.1903 -0.3366 C 0 0 1 0 0 0 1.8706 2.0683 0.8963 C 0 0 0 0 0 0 2.7036 0.7732 0.8488 C 0 0 0 0 0 0 3.4678 0.6435 -0.4834 C 0 0 0 0 0 0 1.7921 2.0423 -1.6249 C 0 0 0 0 0 0 3.1782 0.4529 -2.9574 C 0 0 0 0 0 0 4.3196 1.3934 -3.3148 C 0 0 0 0 0 0 4.0600 2.5992 -4.0034 C 0 0 0 0 0 0 5.1167 3.4708 -4.3289 C 0 0 0 0 0 0 6.4383 3.1389 -3.9767 C 0 0 0 0 0 0 6.7051 1.9316 -3.3044 C 0 0 0 0 0 0 5.6501 1.0584 -2.9772 C 0 0 0 0 0 0 0.3583 3.4802 -0.3436 O 0 0 0 0 0 0 -1.0661 3.3445 -0.4390 C 0 0 0 0 0 0 -4.2331 -1.6299 1.6652 C 0 0 0 0 0 0 -4.3380 -2.5364 2.3740 N 0 0 0 0 0 0 -4.3979 4.1922 -3.1076 H 0 0 0 0 0 0 -5.1693 2.6143 -3.1939 H 0 0 0 0 0 0 -5.4772 3.6941 -1.8116 H 0 0 0 0 0 0 -5.9332 1.4213 -1.3510 H 0 0 0 0 0 0 -6.1683 -0.4813 0.1632 H 0 0 0 0 0 0 -2.0012 -0.2380 1.1933 H 0 0 0 0 0 0 -0.0755 0.1582 -0.1587 H 0 0 0 0 0 0 2.5423 2.9279 0.9316 H 0 0 0 0 0 0 1.2808 2.1118 1.8136 H 0 0 0 0 0 0 3.4091 0.7625 1.6815 H 0 0 0 0 0 0 2.0565 -0.0925 0.9967 H 0 0 0 0 0 0 4.2335 1.4205 -0.5385 H 0 0 0 0 0 0 3.9917 -0.3137 -0.5135 H 0 0 0 0 0 0 1.1353 2.1097 -2.4941 H 0 0 0 0 0 0 2.4896 2.8789 -1.6981 H 0 0 0 0 0 0 3.5525 -0.5724 -2.9495 H 0 0 0 0 0 0 2.4264 0.4854 -3.7483 H 0 0 0 0 0 0 3.0537 2.8695 -4.2915 H 0 0 0 0 0 0 4.9181 4.3942 -4.8558 H 0 0 0 0 0 0 7.2497 3.8067 -4.2322 H 0 0 0 0 0 0 7.7242 1.6756 -3.0481 H 0 0 0 0 0 0 5.8806 0.1312 -2.4717 H 0 0 0 0 0 0 -1.5427 3.8626 0.3940 H 0 0 0 0 0 0 -1.4184 3.7856 -1.3709 H 0 0 0 0 0 0 2.5427 0.7568 -1.6454 N 0 3 1 0 0 0 1.8466 0.0350 -1.5233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 51 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 3 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03979287 > 11_S_23_15_10_12 > 51_R_15_16_14_52 > 51.8461 > 8.99951e-05 > 1 > 11_S_23_15_10_12 > 51_R_15_16_14_52 > 11_S_23_15_10_12 > 51_R_15_16_14_52 > ZINC03979287-3068 $$$$ ZINC03979653 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.1441 7.9365 1.3126 C 0 0 0 0 0 0 2.9442 6.6307 1.2970 C 0 0 0 0 0 0 2.0813 5.5547 0.9656 O 0 0 0 0 0 0 2.5799 4.3161 0.8949 C 0 0 0 0 0 0 3.7570 4.0261 1.1030 O 0 0 0 0 0 0 1.5408 3.4620 0.5577 N 0 0 0 0 0 0 1.5564 2.0530 0.3731 C 0 0 0 0 0 0 0.3056 1.4174 0.1993 C 0 0 0 0 0 0 0.2257 0.0243 0.0069 C 0 0 0 0 0 0 1.4117 -0.7279 -0.0168 C 0 0 0 0 0 0 2.6886 -0.1178 0.1504 C 0 0 0 0 0 0 2.7429 1.2762 0.3428 C 0 0 0 0 0 0 3.6987 -1.0648 0.0961 N 0 0 0 0 0 0 3.0353 -2.1936 -0.1052 C 0 0 0 0 0 0 1.6885 -2.0818 -0.1735 N 0 0 0 0 0 0 0.7475 -3.1714 -0.3368 C 0 0 0 0 0 0 1.4859 -4.4912 -0.6167 C 0 0 0 0 0 0 3.7344 -3.5184 -0.2558 C 0 0 0 0 0 0 3.3238 -5.9243 0.2094 C 0 0 0 0 0 0 4.3564 -6.0537 1.2773 C 0 0 0 0 0 0 4.3152 -6.4068 2.5979 C 0 0 0 0 0 0 5.6524 -6.3171 3.0744 C 0 0 0 0 0 0 6.4102 -5.9186 2.0104 C 0 0 0 0 0 0 5.6308 -5.7510 0.9068 O 0 0 0 0 0 0 1.6989 8.1360 0.3376 H 0 0 0 0 0 0 1.3409 7.8964 2.0486 H 0 0 0 0 0 0 2.7861 8.7805 1.5651 H 0 0 0 0 0 0 3.3966 6.4548 2.2742 H 0 0 0 0 0 0 3.7536 6.6940 0.5680 H 0 0 0 0 0 0 0.6575 3.9379 0.4623 H 0 0 0 0 0 0 -0.6069 1.9994 0.2166 H 0 0 0 0 0 0 -0.7370 -0.4458 -0.1215 H 0 0 0 0 0 0 3.7171 1.7250 0.4650 H 0 0 0 0 0 0 0.0516 -2.9310 -1.1431 H 0 0 0 0 0 0 0.1604 -3.2447 0.5807 H 0 0 0 0 0 0 1.7140 -4.5774 -1.6814 H 0 0 0 0 0 0 0.8246 -5.3248 -0.3724 H 0 0 0 0 0 0 4.0510 -3.6536 -1.2911 H 0 0 0 0 0 0 4.6243 -3.5117 0.3747 H 0 0 0 0 0 0 2.5369 -6.6546 0.4054 H 0 0 0 0 0 0 3.7498 -6.1856 -0.7613 H 0 0 0 0 0 0 3.4421 -6.7032 3.1633 H 0 0 0 0 0 0 6.0205 -6.5252 4.0705 H 0 0 0 0 0 0 7.4660 -5.7211 1.8751 H 0 0 0 0 0 0 2.7498 -4.5578 0.1670 N 0 3 2 0 0 0 2.5157 -4.3175 1.1202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 45 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03979653 > 45_R_19_18_17_46 > 5.28393 > 4.99037e-05 > 1 > 45_R_19_18_17_46 > 45_R_19_18_17_46 > ZINC03979653-3069 $$$$ ZINC03979653 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.9779 8.0740 1.0997 C 0 0 0 0 0 0 2.7868 6.7798 1.2255 C 0 0 0 0 0 0 1.9844 5.6817 0.8164 O 0 0 0 0 0 0 2.4943 4.4506 0.8460 C 0 0 0 0 0 0 3.6344 4.1634 1.2063 O 0 0 0 0 0 0 1.5173 3.5728 0.4036 N 0 0 0 0 0 0 1.5812 2.1558 0.3062 C 0 0 0 0 0 0 0.3559 1.4658 0.1543 C 0 0 0 0 0 0 0.2964 0.0586 0.0475 C 0 0 0 0 0 0 1.5077 -0.6223 0.0945 C 0 0 0 0 0 0 2.7395 0.0529 0.2375 C 0 0 0 0 0 0 2.8069 1.4382 0.3366 C 0 0 0 0 0 0 3.1751 -2.1627 0.1300 C 0 0 0 0 0 0 1.8384 -1.9783 0.0239 N 0 0 0 0 0 0 0.8191 -3.0201 -0.1124 C 0 0 0 0 0 0 1.4944 -4.3620 -0.4887 C 0 0 0 0 0 0 3.7921 -3.5313 0.1002 C 0 0 0 0 0 0 3.2687 -5.9751 0.1358 C 0 0 0 0 0 0 4.3407 -6.2778 1.1268 C 0 0 0 0 0 0 4.3569 -6.8932 2.3476 C 0 0 0 0 0 0 5.7079 -6.8591 2.7907 C 0 0 0 0 0 0 6.4166 -6.2269 1.8096 C 0 0 0 0 0 0 5.5911 -5.8528 0.7924 O 0 0 0 0 0 0 1.6606 8.2433 0.0704 H 0 0 0 0 0 0 1.0867 8.0457 1.7272 H 0 0 0 0 0 0 2.5732 8.9337 1.4084 H 0 0 0 0 0 0 3.1108 6.6386 2.2578 H 0 0 0 0 0 0 3.6832 6.8358 0.6059 H 0 0 0 0 0 0 0.6457 4.0373 0.1928 H 0 0 0 0 0 0 -0.5722 2.0254 0.1258 H 0 0 0 0 0 0 -0.6572 -0.4385 -0.0628 H 0 0 0 0 0 0 3.7554 1.9485 0.4369 H 0 0 0 0 0 0 0.0952 -2.7209 -0.8741 H 0 0 0 0 0 0 0.2878 -3.0949 0.8390 H 0 0 0 0 0 0 1.7279 -4.3730 -1.5564 H 0 0 0 0 0 0 0.7798 -5.1732 -0.3276 H 0 0 0 0 0 0 4.2989 -3.6703 -0.8570 H 0 0 0 0 0 0 4.5509 -3.5837 0.8827 H 0 0 0 0 0 0 2.4606 -6.6972 0.2685 H 0 0 0 0 0 0 3.6464 -6.1235 -0.8780 H 0 0 0 0 0 0 3.5165 -7.3380 2.8647 H 0 0 0 0 0 0 6.1186 -7.2651 3.7067 H 0 0 0 0 0 0 7.4653 -5.9856 1.6857 H 0 0 0 0 0 0 2.7476 -4.5935 0.2974 N 0 3 2 0 0 0 2.4729 -4.5199 1.2675 H 0 0 0 0 0 0 3.7437 -0.9275 0.2531 N 0 3 0 0 0 0 4.7374 -0.7391 0.3440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 32 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 46 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 44 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 44 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 M CHG 2 44 1 46 1 M END > ZINC03979653 > 44_R_18_17_16_45 > 74.5299 > 4.68369e-05 > 1 > 44_R_18_17_16_45 > 44_R_18_17_16_45 > ZINC03979653-3070 $$$$ ZINC03980000 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.4489 -1.6733 2.6389 C 0 0 0 0 0 0 1.9757 -1.6110 1.3123 C 0 0 0 0 0 0 2.1730 -0.4429 0.5484 C 0 0 0 0 0 0 2.8433 0.6573 1.1200 C 0 0 0 0 0 0 3.3212 0.5982 2.4442 C 0 0 0 0 0 0 3.1222 -0.5715 3.2050 C 0 0 0 0 0 0 3.0831 2.1528 0.1649 S 0 0 0 0 0 0 2.7019 1.9339 -1.2391 O 0 0 0 0 0 0 4.3728 2.7652 0.5200 O 0 0 0 0 0 0 1.8989 3.2344 0.7860 N 0 0 0 0 0 0 2.1899 4.2820 1.6503 C 0 0 0 0 0 0 1.0469 4.9849 1.9236 C 0 0 0 0 0 0 -0.0095 4.3321 1.2092 C 0 0 0 0 0 0 0.5399 3.2165 0.5085 C 0 0 0 0 0 0 -0.2734 2.3867 -0.2874 C 0 0 0 0 0 0 -1.6505 2.6476 -0.3940 C 0 0 0 0 0 0 -2.2048 3.7601 0.2644 C 0 0 0 0 0 0 -1.3878 4.6106 1.0416 C 0 0 0 0 0 0 -1.8843 5.7511 1.6255 O 0 0 0 0 0 0 -2.5168 6.6880 0.7565 C 0 0 0 0 0 0 -1.4561 7.5865 0.0796 C 0 0 0 0 0 0 0.8135 7.4820 -0.9294 C 0 0 0 0 0 0 1.8080 6.5583 -1.6553 C 0 0 0 0 0 0 1.2604 6.1119 -3.0177 C 0 0 0 0 0 0 -0.1303 5.4838 -2.8528 C 0 0 0 0 0 0 -1.0844 6.4308 -2.1043 C 0 0 0 0 0 0 2.3005 -2.5718 3.2224 H 0 0 0 0 0 0 1.4668 -2.4620 0.8811 H 0 0 0 0 0 0 1.8200 -0.3915 -0.4714 H 0 0 0 0 0 0 3.8413 1.4458 2.8668 H 0 0 0 0 0 0 3.4891 -0.6274 4.2206 H 0 0 0 0 0 0 3.2079 4.4407 1.9874 H 0 0 0 0 0 0 0.9477 5.8531 2.5601 H 0 0 0 0 0 0 0.1547 1.5447 -0.8147 H 0 0 0 0 0 0 -2.2808 1.9933 -0.9831 H 0 0 0 0 0 0 -3.2692 3.9350 0.1800 H 0 0 0 0 0 0 -3.1738 6.2150 0.0269 H 0 0 0 0 0 0 -3.1665 7.3111 1.3722 H 0 0 0 0 0 0 -1.9388 8.3767 -0.4980 H 0 0 0 0 0 0 -0.9011 8.0880 0.8742 H 0 0 0 0 0 0 0.7062 8.4232 -1.4721 H 0 0 0 0 0 0 1.2172 7.7289 0.0542 H 0 0 0 0 0 0 2.0235 5.6816 -1.0421 H 0 0 0 0 0 0 2.7624 7.0704 -1.7906 H 0 0 0 0 0 0 1.9435 5.3975 -3.4813 H 0 0 0 0 0 0 1.2055 6.9663 -3.6948 H 0 0 0 0 0 0 -0.0439 4.5370 -2.3167 H 0 0 0 0 0 0 -0.5420 5.2367 -3.8330 H 0 0 0 0 0 0 -2.0434 5.9290 -1.9722 H 0 0 0 0 0 0 -1.2763 7.3211 -2.7066 H 0 0 0 0 0 0 -0.5141 6.8261 -0.7874 N 0 3 0 0 0 0 -0.3342 5.9648 -0.2856 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03980000 > 59.5288 > 0.000108415 > 1 > ZINC03980000-3071 $$$$ ZINC03980035 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.0387 8.1078 -0.5729 C 0 0 0 0 0 0 2.8972 6.8409 -0.6308 C 0 0 0 0 0 0 2.0586 5.7003 -0.5403 O 0 0 0 0 0 0 2.6081 4.4818 -0.5726 C 0 0 0 0 0 0 3.8145 4.2643 -0.6744 O 0 0 0 0 0 0 1.5826 3.5542 -0.4686 N 0 0 0 0 0 0 1.6492 2.1347 -0.4459 C 0 0 0 0 0 0 0.4448 1.4430 -0.1824 C 0 0 0 0 0 0 0.4156 0.0353 -0.1432 C 0 0 0 0 0 0 1.6041 -0.6760 -0.3766 C 0 0 0 0 0 0 2.8341 -0.0098 -0.6489 C 0 0 0 0 0 0 2.8385 1.3980 -0.6814 C 0 0 0 0 0 0 3.8593 -0.9233 -0.8361 N 0 0 0 0 0 0 3.2475 -2.0884 -0.6862 C 0 0 0 0 0 0 1.9247 -2.0291 -0.4053 N 0 0 0 0 0 0 1.0514 -3.1584 -0.1517 C 0 0 0 0 0 0 1.7846 -4.4858 -0.4116 C 0 0 0 0 0 0 3.9732 -3.3987 -0.8287 C 0 0 0 0 0 0 3.8847 -5.6869 0.2060 C 0 0 1 0 0 0 3.2042 -6.3188 0.7809 H 0 0 0 0 0 0 4.1686 -6.4469 -1.1085 C 0 0 0 0 0 0 5.1041 -5.5056 1.1029 C 0 0 0 0 0 0 6.4100 -5.3716 0.5727 C 0 0 0 0 0 0 7.5090 -5.1769 1.4309 C 0 0 0 0 0 0 7.3163 -5.1175 2.8230 C 0 0 0 0 0 0 6.0235 -5.2571 3.3593 C 0 0 0 0 0 0 4.9223 -5.4510 2.5039 C 0 0 0 0 0 0 1.3242 8.1360 -1.3959 H 0 0 0 0 0 0 1.4798 8.1613 0.3615 H 0 0 0 0 0 0 2.6611 9.0002 -0.6409 H 0 0 0 0 0 0 3.6175 6.8365 0.1888 H 0 0 0 0 0 0 3.4624 6.8115 -1.5637 H 0 0 0 0 0 0 0.6751 3.9824 -0.3756 H 0 0 0 0 0 0 -0.4702 1.9933 -0.0043 H 0 0 0 0 0 0 -0.5115 -0.4773 0.0615 H 0 0 0 0 0 0 3.7768 1.8887 -0.8914 H 0 0 0 0 0 0 0.7220 -3.0974 0.8873 H 0 0 0 0 0 0 0.1589 -3.0731 -0.7750 H 0 0 0 0 0 0 1.2742 -5.2857 0.1280 H 0 0 0 0 0 0 1.7306 -4.7419 -1.4717 H 0 0 0 0 0 0 4.9978 -3.2714 -0.4779 H 0 0 0 0 0 0 4.0025 -3.6848 -1.8807 H 0 0 0 0 0 0 3.2528 -6.6540 -1.6627 H 0 0 0 0 0 0 4.8414 -5.9131 -1.7793 H 0 0 0 0 0 0 4.6299 -7.4132 -0.8963 H 0 0 0 0 0 0 6.6013 -5.4152 -0.4895 H 0 0 0 0 0 0 8.5064 -5.0766 1.0243 H 0 0 0 0 0 0 8.1629 -4.9721 3.4806 H 0 0 0 0 0 0 5.8830 -5.2207 4.4312 H 0 0 0 0 0 0 3.9428 -5.5656 2.9468 H 0 0 0 0 0 0 3.2110 -4.3758 0.0017 N 0 3 2 0 0 0 3.1970 -3.9467 0.9171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 51 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 51 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03980035 > 19_S_51_22_21_20 > 51_R_19_18_17_52 > 16.016 > 7.82925e-05 > 1 > 19_S_51_22_21_20 > 51_R_19_18_17_52 > 19_S_51_22_21_20 > 51_R_19_18_17_52 > ZINC03980035-3072 $$$$ ZINC03980035 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.7333 8.2284 -0.8004 C 0 0 0 0 0 0 2.6214 6.9935 -0.9768 C 0 0 0 0 0 0 1.8819 5.8296 -0.6369 O 0 0 0 0 0 0 2.4661 4.6345 -0.7199 C 0 0 0 0 0 0 3.6268 4.4359 -1.0737 O 0 0 0 0 0 0 1.5375 3.6783 -0.3396 N 0 0 0 0 0 0 1.6822 2.2640 -0.3086 C 0 0 0 0 0 0 0.5000 1.5015 -0.1610 C 0 0 0 0 0 0 0.5185 0.0897 -0.1178 C 0 0 0 0 0 0 1.7626 -0.5212 -0.2265 C 0 0 0 0 0 0 2.9528 0.2261 -0.3625 C 0 0 0 0 0 0 2.9434 1.6160 -0.4002 C 0 0 0 0 0 0 3.5109 -1.9645 -0.3534 C 0 0 0 0 0 0 2.1658 -1.8594 -0.2344 N 0 0 0 0 0 0 1.2067 -2.9590 -0.0987 C 0 0 0 0 0 0 1.8967 -4.3006 -0.4497 C 0 0 0 0 0 0 4.2024 -3.2967 -0.3806 C 0 0 0 0 0 0 3.8574 -5.7428 0.1541 C 0 0 1 0 0 0 3.1237 -6.3955 0.6333 H 0 0 0 0 0 0 4.1131 -6.3402 -1.2480 C 0 0 0 0 0 0 5.0737 -5.7590 1.0726 C 0 0 0 0 0 0 6.3946 -5.6859 0.5668 C 0 0 0 0 0 0 7.4920 -5.6632 1.4484 C 0 0 0 0 0 0 7.2828 -5.7159 2.8381 C 0 0 0 0 0 0 5.9751 -5.8001 3.3488 C 0 0 0 0 0 0 4.8749 -5.8234 2.4710 C 0 0 0 0 0 0 0.8545 8.1785 -1.4438 H 0 0 0 0 0 0 1.3918 8.3258 0.2304 H 0 0 0 0 0 0 2.2794 9.1371 -1.0556 H 0 0 0 0 0 0 3.5038 7.0718 -0.3398 H 0 0 0 0 0 0 2.9680 6.9248 -2.0091 H 0 0 0 0 0 0 0.6384 4.0805 -0.1168 H 0 0 0 0 0 0 -0.4559 2.0074 -0.0862 H 0 0 0 0 0 0 -0.4043 -0.4631 -0.0110 H 0 0 0 0 0 0 3.8611 2.1798 -0.4983 H 0 0 0 0 0 0 0.8407 -2.9582 0.9305 H 0 0 0 0 0 0 0.3520 -2.7767 -0.7544 H 0 0 0 0 0 0 1.2809 -5.1250 -0.0816 H 0 0 0 0 0 0 1.9421 -4.4167 -1.5350 H 0 0 0 0 0 0 5.1032 -3.2355 0.2322 H 0 0 0 0 0 0 4.5156 -3.5056 -1.4045 H 0 0 0 0 0 0 3.1944 -6.4351 -1.8276 H 0 0 0 0 0 0 4.8190 -5.7653 -1.8464 H 0 0 0 0 0 0 4.5213 -7.3493 -1.1591 H 0 0 0 0 0 0 6.6035 -5.6620 -0.4930 H 0 0 0 0 0 0 8.5027 -5.6226 1.0632 H 0 0 0 0 0 0 8.1285 -5.7131 3.5136 H 0 0 0 0 0 0 5.8240 -5.8639 4.4187 H 0 0 0 0 0 0 3.8848 -5.9110 2.8973 H 0 0 0 0 0 0 3.2790 -4.3691 0.1219 N 0 3 2 0 0 0 3.1521 -4.1379 1.0981 H 0 0 0 0 0 0 4.0085 -0.6958 -0.4364 N 0 3 0 0 0 0 4.9877 -0.4488 -0.5431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 52 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 50 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 50 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03980035 > 18_S_50_21_20_19 > 50_R_18_17_16_51 > 86.6067 > 7.50588e-05 > 1 > 18_S_50_21_20_19 > 50_R_18_17_16_51 > 18_S_50_21_20_19 > 50_R_18_17_16_51 > ZINC03980035-3073 $$$$ ZINC03980037 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.5185 7.9447 -0.5796 C 0 0 0 0 0 0 3.2671 6.6214 -0.3952 C 0 0 0 0 0 0 2.3481 5.5447 -0.4878 O 0 0 0 0 0 0 2.7954 4.2916 -0.3560 C 0 0 0 0 0 0 3.9702 3.9891 -0.1523 O 0 0 0 0 0 0 1.7087 3.4402 -0.4864 N 0 0 0 0 0 0 1.6615 2.0217 -0.4142 C 0 0 0 0 0 0 0.3804 1.4240 -0.4166 C 0 0 0 0 0 0 0.2379 0.0242 -0.3507 C 0 0 0 0 0 0 1.3918 -0.7742 -0.2891 C 0 0 0 0 0 0 2.6978 -0.2042 -0.2898 C 0 0 0 0 0 0 2.8147 1.1977 -0.3546 C 0 0 0 0 0 0 3.6667 -1.1920 -0.2157 N 0 0 0 0 0 0 2.9508 -2.3061 -0.1811 C 0 0 0 0 0 0 1.6094 -2.1456 -0.2103 N 0 0 0 0 0 0 0.6242 -3.2023 -0.1345 C 0 0 0 0 0 0 1.2974 -4.5849 -0.1805 C 0 0 0 0 0 0 3.5870 -3.6677 -0.1211 C 0 0 0 0 0 0 3.1552 -5.9228 0.8605 C 0 0 2 0 0 0 3.3773 -6.4102 -0.0913 H 0 0 0 0 0 0 2.1804 -6.8426 1.6286 C 0 0 0 0 0 0 4.4607 -5.8027 1.6377 C 0 0 0 0 0 0 4.4683 -5.3150 2.9656 C 0 0 0 0 0 0 5.6836 -5.1787 3.6631 C 0 0 0 0 0 0 6.8965 -5.5294 3.0423 C 0 0 0 0 0 0 6.8956 -6.0219 1.7243 C 0 0 0 0 0 0 5.6824 -6.1598 1.0234 C 0 0 0 0 0 0 1.7542 8.0738 0.1870 H 0 0 0 0 0 0 3.2042 8.7895 -0.5127 H 0 0 0 0 0 0 2.0305 7.9875 -1.5535 H 0 0 0 0 0 0 3.7634 6.6018 0.5763 H 0 0 0 0 0 0 4.0388 6.5160 -1.1593 H 0 0 0 0 0 0 0.8402 3.9319 -0.6267 H 0 0 0 0 0 0 -0.5074 2.0415 -0.4655 H 0 0 0 0 0 0 -0.7471 -0.4162 -0.3507 H 0 0 0 0 0 0 3.8102 1.6153 -0.3574 H 0 0 0 0 0 0 0.0711 -3.0746 0.7980 H 0 0 0 0 0 0 -0.0934 -3.0869 -0.9493 H 0 0 0 0 0 0 0.5882 -5.2996 0.2332 H 0 0 0 0 0 0 1.4706 -4.8873 -1.2155 H 0 0 0 0 0 0 4.5241 -3.5716 0.4289 H 0 0 0 0 0 0 3.8225 -4.0095 -1.1299 H 0 0 0 0 0 0 1.8088 -6.3856 2.5464 H 0 0 0 0 0 0 1.3236 -7.1526 1.0315 H 0 0 0 0 0 0 2.6849 -7.7673 1.9160 H 0 0 0 0 0 0 3.5532 -5.0450 3.4729 H 0 0 0 0 0 0 5.6913 -4.8092 4.6798 H 0 0 0 0 0 0 7.8293 -5.4274 3.5806 H 0 0 0 0 0 0 7.8305 -6.2977 1.2552 H 0 0 0 0 0 0 5.7102 -6.5462 0.0138 H 0 0 0 0 0 0 2.5983 -4.5677 0.5542 N 0 3 2 0 0 0 2.4258 -4.1218 1.4438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 51 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 51 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03980037 > 19_R_51_22_21_20 > 51_R_19_18_17_52 > 16.7912 > 7.0689e-05 > 1 > 19_R_51_22_21_20 > 51_R_19_18_17_52 > 19_R_51_22_21_20 > 51_R_19_18_17_52 > ZINC03980037-3074 $$$$ ZINC03980037 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.2757 8.0848 -0.8991 C 0 0 0 0 0 0 3.0870 6.7883 -0.8209 C 0 0 0 0 0 0 2.2042 5.6910 -0.6382 O 0 0 0 0 0 0 2.7018 4.4581 -0.5442 C 0 0 0 0 0 0 3.8957 4.1694 -0.6008 O 0 0 0 0 0 0 1.6415 3.5819 -0.3737 N 0 0 0 0 0 0 1.6700 2.1639 -0.2691 C 0 0 0 0 0 0 0.4335 1.4873 -0.3883 C 0 0 0 0 0 0 0.3369 0.0807 -0.3022 C 0 0 0 0 0 0 1.5227 -0.6140 -0.0918 C 0 0 0 0 0 0 2.7629 0.0475 0.0411 C 0 0 0 0 0 0 2.8655 1.4320 -0.0371 C 0 0 0 0 0 0 3.1378 -2.1722 0.2463 C 0 0 0 0 0 0 1.8172 -1.9742 0.0346 N 0 0 0 0 0 0 0.7811 -3.0034 -0.0330 C 0 0 0 0 0 0 1.4384 -4.3976 -0.1862 C 0 0 0 0 0 0 3.7137 -3.5459 0.4249 C 0 0 0 0 0 0 3.1394 -5.9670 0.7917 C 0 0 2 0 0 0 3.3671 -6.3003 -0.2235 H 0 0 0 0 0 0 2.1070 -6.9555 1.3763 C 0 0 0 0 0 0 4.4362 -6.0282 1.5910 C 0 0 0 0 0 0 4.4336 -5.8299 2.9922 C 0 0 0 0 0 0 5.6435 -5.8465 3.7116 C 0 0 0 0 0 0 6.8607 -6.0634 3.0404 C 0 0 0 0 0 0 6.8696 -6.2721 1.6492 C 0 0 0 0 0 0 5.6623 -6.2565 0.9255 C 0 0 0 0 0 0 1.7053 8.2498 0.0153 H 0 0 0 0 0 0 2.9323 8.9439 -1.0395 H 0 0 0 0 0 0 1.5755 8.0631 -1.7345 H 0 0 0 0 0 0 3.7945 6.8377 0.0083 H 0 0 0 0 0 0 3.6648 6.6514 -1.7364 H 0 0 0 0 0 0 0.7473 4.0510 -0.3861 H 0 0 0 0 0 0 -0.4728 2.0571 -0.5593 H 0 0 0 0 0 0 -0.6230 -0.4059 -0.4045 H 0 0 0 0 0 0 3.8194 1.9298 0.0722 H 0 0 0 0 0 0 0.1883 -2.9421 0.8824 H 0 0 0 0 0 0 0.1159 -2.7920 -0.8735 H 0 0 0 0 0 0 0.6705 -5.1441 0.0180 H 0 0 0 0 0 0 1.7398 -4.5549 -1.2247 H 0 0 0 0 0 0 4.4416 -3.5004 1.2372 H 0 0 0 0 0 0 4.2560 -3.8198 -0.4823 H 0 0 0 0 0 0 1.7442 -6.6565 2.3603 H 0 0 0 0 0 0 1.2419 -7.1067 0.7314 H 0 0 0 0 0 0 2.5584 -7.9431 1.4941 H 0 0 0 0 0 0 3.5162 -5.6796 3.5438 H 0 0 0 0 0 0 5.6445 -5.7110 4.7855 H 0 0 0 0 0 0 7.7885 -6.0915 3.5973 H 0 0 0 0 0 0 7.8080 -6.4620 1.1440 H 0 0 0 0 0 0 5.7003 -6.4394 -0.1401 H 0 0 0 0 0 0 2.6339 -4.5587 0.7085 N 0 3 2 0 0 0 2.3075 -4.3311 1.6369 H 0 0 0 0 0 0 3.7343 -0.9440 0.2490 N 0 3 0 0 0 0 4.7267 -0.7675 0.3735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 52 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 50 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 50 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03980037 > 18_R_50_21_20_19 > 50_R_18_17_16_51 > 86.7597 > 7.16366e-05 > 1 > 18_R_50_21_20_19 > 50_R_18_17_16_51 > 18_R_50_21_20_19 > 50_R_18_17_16_51 > ZINC03980037-3075 $$$$ ZINC03980058 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.2604 4.9326 1.0375 C 0 0 0 0 0 0 -0.8592 3.9906 0.5796 C 0 0 0 0 0 0 -0.3484 2.5722 0.2868 C 0 0 0 0 0 0 -1.4750 1.6214 -0.1586 C 0 0 0 0 0 0 -0.1947 0.0170 -1.5548 C 0 0 0 0 0 0 -2.0961 -0.7779 -0.1862 C 0 0 0 0 0 0 -1.5539 -2.1689 0.1601 C 0 0 0 0 0 0 -1.9185 -3.2826 -0.7609 C 0 0 0 0 0 0 -1.4262 -4.6352 -0.3772 C 0 0 0 0 0 0 -1.7401 -5.7675 -1.1605 C 0 0 0 0 0 0 -1.2694 -7.0427 -0.7857 C 0 0 0 0 0 0 -0.4793 -7.1855 0.3729 C 0 0 0 0 0 0 -0.1615 -6.0610 1.1582 C 0 0 0 0 0 0 -0.6326 -4.7863 0.7863 C 0 0 0 0 0 0 -0.3280 -3.7068 1.5331 N 0 0 0 0 0 0 -0.7746 -2.4283 1.2422 C 0 0 0 0 0 0 -0.3802 -1.3810 2.1905 C 0 0 0 0 0 0 0.9705 -0.9817 2.2489 C 0 0 0 0 0 0 1.3553 0.0609 3.1139 C 0 0 0 0 0 0 0.3936 0.6945 3.9251 C 0 0 0 0 0 0 -0.9514 0.2778 3.8831 C 0 0 0 0 0 0 -1.3398 -0.7650 3.0200 C 0 0 0 0 0 0 -1.6075 -8.2562 -1.6279 C 0 0 0 0 0 0 -2.5590 -3.0786 -1.7932 O 0 0 0 0 0 0 -0.1303 5.9311 1.2394 H 0 0 0 0 0 0 0.7341 4.5765 1.9532 H 0 0 0 0 0 0 1.0354 5.0339 0.2767 H 0 0 0 0 0 0 -1.3328 4.4082 -0.3106 H 0 0 0 0 0 0 -1.6305 3.9587 1.3511 H 0 0 0 0 0 0 0.1313 2.1800 1.1854 H 0 0 0 0 0 0 0.4277 2.6356 -0.4765 H 0 0 0 0 0 0 -1.9414 1.9742 -1.0807 H 0 0 0 0 0 0 -2.2514 1.6554 0.6081 H 0 0 0 0 0 0 0.6654 0.6856 -1.5901 H 0 0 0 0 0 0 0.1967 -0.9998 -1.6094 H 0 0 0 0 0 0 -0.7932 0.1909 -2.4509 H 0 0 0 0 0 0 -2.7740 -0.5017 0.6218 H 0 0 0 0 0 0 -2.7091 -0.7687 -1.0891 H 0 0 0 0 0 0 -2.3452 -5.6583 -2.0505 H 0 0 0 0 0 0 -0.1138 -8.1602 0.6645 H 0 0 0 0 0 0 0.4447 -6.1926 2.0428 H 0 0 0 0 0 0 1.7158 -1.4738 1.6382 H 0 0 0 0 0 0 2.3915 0.3664 3.1702 H 0 0 0 0 0 0 0.6930 1.4849 4.6005 H 0 0 0 0 0 0 -1.6801 0.7479 4.5299 H 0 0 0 0 0 0 -2.3700 -1.0941 3.0103 H 0 0 0 0 0 0 -0.8321 -8.4254 -2.3756 H 0 0 0 0 0 0 -1.6872 -9.1507 -1.0092 H 0 0 0 0 0 0 -2.5584 -8.1226 -2.1449 H 0 0 0 0 0 0 0.1982 -3.8651 2.3858 H 0 0 0 0 0 0 -1.0006 0.2220 -0.3229 N 0 3 2 0 0 0 -0.3930 0.0494 0.4706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 51 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 16 2 0 0 0 8 9 1 0 0 0 8 24 2 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 50 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03980058 > 51_S_6_4_5_52 > 32.4029 > 4.47575e-05 > 1 > 51_S_6_4_5_52 > 51_S_6_4_5_52 > ZINC03980058-3076 $$$$ ZINC03980058 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.5525 4.9372 0.6554 C 0 0 0 0 0 0 -0.6468 4.0233 0.3773 C 0 0 0 0 0 0 -0.2287 2.5664 0.1296 C 0 0 0 0 0 0 -1.4346 1.6465 -0.1384 C 0 0 0 0 0 0 -0.4125 -0.0871 -1.5888 C 0 0 0 0 0 0 -2.1437 -0.7151 0.0563 C 0 0 0 0 0 0 -1.6461 -2.1402 0.3030 C 0 0 0 0 0 0 -1.9173 -3.1796 -0.6112 C 0 0 0 0 0 0 -1.4490 -4.4831 -0.3339 C 0 0 0 0 0 0 -1.6940 -5.5612 -1.2171 C 0 0 0 0 0 0 -1.2130 -6.8496 -0.9119 C 0 0 0 0 0 0 -0.4811 -7.0627 0.2713 C 0 0 0 0 0 0 -0.2339 -5.9884 1.1446 C 0 0 0 0 0 0 -0.7084 -4.6957 0.8623 C 0 0 0 0 0 0 -0.4375 -3.6895 1.7162 N 0 0 0 0 0 0 -0.9026 -2.4578 1.4629 C 0 0 0 0 0 0 -0.4964 -1.4259 2.4297 C 0 0 0 0 0 0 0.8318 -0.9471 2.4336 C 0 0 0 0 0 0 1.2185 0.0927 3.3016 C 0 0 0 0 0 0 0.2771 0.6591 4.1813 C 0 0 0 0 0 0 -1.0443 0.1749 4.2017 C 0 0 0 0 0 0 -1.4260 -0.8658 3.3324 C 0 0 0 0 0 0 -1.4770 -8.0044 -1.8572 C 0 0 0 0 0 0 -2.6056 -2.8973 -1.7594 O 0 0 0 0 0 0 0.2266 5.9640 0.8282 H 0 0 0 0 0 0 1.1036 4.6170 1.5406 H 0 0 0 0 0 0 1.2479 4.9534 -0.1848 H 0 0 0 0 0 0 -1.1925 4.4073 -0.4863 H 0 0 0 0 0 0 -1.3343 4.0768 1.2233 H 0 0 0 0 0 0 0.3231 2.2068 1.0004 H 0 0 0 0 0 0 0.4675 2.5447 -0.7094 H 0 0 0 0 0 0 -1.9854 1.9721 -1.0232 H 0 0 0 0 0 0 -2.1206 1.7548 0.7040 H 0 0 0 0 0 0 0.4397 0.5603 -1.7944 H 0 0 0 0 0 0 -0.0424 -1.1127 -1.6207 H 0 0 0 0 0 0 -1.1303 0.0307 -2.4023 H 0 0 0 0 0 0 -2.6654 -0.3898 0.9567 H 0 0 0 0 0 0 -2.8993 -0.6826 -0.7301 H 0 0 0 0 0 0 -2.2465 -5.4272 -2.1332 H 0 0 0 0 0 0 -0.1053 -8.0477 0.5137 H 0 0 0 0 0 0 0.3290 -6.1540 2.0512 H 0 0 0 0 0 0 1.5639 -1.3966 1.7768 H 0 0 0 0 0 0 2.2420 0.4426 3.3104 H 0 0 0 0 0 0 0.5758 1.4457 4.8613 H 0 0 0 0 0 0 -1.7594 0.5907 4.8987 H 0 0 0 0 0 0 -2.4384 -1.2440 3.3648 H 0 0 0 0 0 0 -0.7233 -8.0293 -2.6448 H 0 0 0 0 0 0 -1.4480 -8.9585 -1.3293 H 0 0 0 0 0 0 -2.4588 -7.9133 -2.3230 H 0 0 0 0 0 0 -2.8515 -3.6774 -2.2389 H 0 0 0 0 0 0 -1.0364 0.2208 -0.2757 N 0 3 2 0 0 0 -0.3337 0.0708 0.4365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 51 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 51 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03980058 > 51_S_6_4_5_52 > 10.4019 > 0.000115588 > 1 > 51_S_6_4_5_52 > 51_S_6_4_5_52 > ZINC03980058-3077 $$$$ ZINC03980059 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.4669 1.4810 3.5978 C 0 0 0 0 0 0 5.6042 1.5021 2.3522 C 0 0 0 0 0 0 6.1674 1.1910 1.0980 C 0 0 0 0 0 0 5.3689 1.2046 -0.0614 C 0 0 0 0 0 0 4.0008 1.5289 0.0293 C 0 0 0 0 0 0 3.4274 1.8393 1.2865 C 0 0 0 0 0 0 4.2346 1.8243 2.4451 C 0 0 0 0 0 0 1.9792 2.1783 1.3711 C 0 0 0 0 0 0 1.2223 2.1392 0.0868 C 0 0 0 0 0 0 1.8796 1.8375 -1.0629 C 0 0 0 0 0 0 3.2337 1.5460 -1.0780 N 0 0 0 0 0 0 1.1978 1.7632 -2.3592 C 0 0 0 0 0 0 0.2728 0.7323 -2.6235 C 0 0 0 0 0 0 -0.4002 0.6971 -3.8600 C 0 0 0 0 0 0 -0.1412 1.6834 -4.8319 C 0 0 0 0 0 0 0.7979 2.7010 -4.5733 C 0 0 0 0 0 0 1.4736 2.7389 -3.3383 C 0 0 0 0 0 0 -0.2779 2.4456 0.1551 C 0 0 0 0 0 0 -2.1018 3.5576 -1.0989 C 0 0 0 0 0 0 -2.4070 4.4959 -2.2521 C 0 0 0 0 0 0 -2.6517 4.0965 -3.5097 C 0 0 0 0 0 0 -0.1305 4.8981 -0.2933 C 0 0 0 0 0 0 -0.8015 5.4057 0.9726 C 0 0 0 0 0 0 -0.2004 5.4922 2.1693 C 0 0 0 0 0 0 1.4384 2.5027 2.4291 O 0 0 0 0 0 0 6.4774 0.4812 4.0327 H 0 0 0 0 0 0 7.4944 1.7639 3.3661 H 0 0 0 0 0 0 6.0902 2.1767 4.3483 H 0 0 0 0 0 0 7.2158 0.9386 1.0208 H 0 0 0 0 0 0 5.8204 0.9631 -1.0129 H 0 0 0 0 0 0 3.8019 2.0574 3.4087 H 0 0 0 0 0 0 0.0874 -0.0427 -1.8922 H 0 0 0 0 0 0 -1.1012 -0.0984 -4.0744 H 0 0 0 0 0 0 -0.6466 1.6455 -5.7877 H 0 0 0 0 0 0 1.0113 3.4411 -5.3327 H 0 0 0 0 0 0 2.2069 3.5122 -3.1524 H 0 0 0 0 0 0 -0.6267 2.6461 1.1692 H 0 0 0 0 0 0 -0.7949 1.5336 -0.1442 H 0 0 0 0 0 0 -2.3853 2.5488 -1.4056 H 0 0 0 0 0 0 -2.7302 3.8061 -0.2422 H 0 0 0 0 0 0 -2.4320 5.5550 -2.0313 H 0 0 0 0 0 0 -2.8685 4.8154 -4.2888 H 0 0 0 0 0 0 -2.6453 3.0526 -3.7927 H 0 0 0 0 0 0 0.9464 4.8320 -0.1301 H 0 0 0 0 0 0 -0.2547 5.6460 -1.0773 H 0 0 0 0 0 0 -1.8327 5.7220 0.8902 H 0 0 0 0 0 0 -0.7326 5.8672 3.0334 H 0 0 0 0 0 0 0.8288 5.1953 2.3202 H 0 0 0 0 0 0 3.6691 1.2646 -1.9498 H 0 0 0 0 0 0 -0.6578 3.5754 -0.7411 N 0 3 0 0 0 0 -0.1856 3.3713 -1.6151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 25 2 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 49 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03980059 > 30.6354 > 9.30333e-05 > 1 > ZINC03980059-3078 $$$$ ZINC03980059 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.4275 1.6933 3.5036 C 0 0 0 0 0 0 5.5479 1.6076 2.2725 C 0 0 0 0 0 0 6.0937 1.1834 1.0465 C 0 0 0 0 0 0 5.2748 1.1047 -0.0941 C 0 0 0 0 0 0 3.9100 1.4368 -0.0357 C 0 0 0 0 0 0 3.3595 1.8600 1.2054 C 0 0 0 0 0 0 4.1826 1.9452 2.3534 C 0 0 0 0 0 0 1.9879 2.1946 1.2527 C 0 0 0 0 0 0 1.2119 2.1010 0.0774 C 0 0 0 0 0 0 1.8548 1.6564 -1.1017 C 0 0 0 0 0 0 3.1612 1.3589 -1.1523 N 0 0 0 0 0 0 1.1523 1.5660 -2.3917 C 0 0 0 0 0 0 0.2042 0.5485 -2.6347 C 0 0 0 0 0 0 -0.5026 0.5011 -3.8523 C 0 0 0 0 0 0 -0.2593 1.4693 -4.8443 C 0 0 0 0 0 0 0.6965 2.4779 -4.6206 C 0 0 0 0 0 0 1.3993 2.5221 -3.4007 C 0 0 0 0 0 0 -0.2793 2.4481 0.0774 C 0 0 0 0 0 0 -1.9689 3.6747 -1.2552 C 0 0 0 0 0 0 -2.1686 4.7590 -2.2987 C 0 0 0 0 0 0 -2.2809 4.5311 -3.6163 C 0 0 0 0 0 0 -0.1302 4.9303 -0.0746 C 0 0 0 0 0 0 -1.0274 5.3619 1.0753 C 0 0 0 0 0 0 -0.6581 5.3731 2.3651 C 0 0 0 0 0 0 1.4028 2.6196 2.4132 O 0 0 0 0 0 0 6.3490 0.7766 4.0892 H 0 0 0 0 0 0 7.4742 1.8322 3.2298 H 0 0 0 0 0 0 6.1361 2.5319 4.1367 H 0 0 0 0 0 0 7.1397 0.9175 0.9747 H 0 0 0 0 0 0 5.6957 0.7804 -1.0342 H 0 0 0 0 0 0 3.7932 2.2681 3.3056 H 0 0 0 0 0 0 0.0289 -0.2122 -1.8866 H 0 0 0 0 0 0 -1.2161 -0.2908 -4.0361 H 0 0 0 0 0 0 -0.7861 1.4220 -5.7880 H 0 0 0 0 0 0 0.9052 3.2036 -5.3950 H 0 0 0 0 0 0 2.1526 3.2821 -3.2443 H 0 0 0 0 0 0 -0.6700 2.5669 1.0887 H 0 0 0 0 0 0 -0.8119 1.5846 -0.3212 H 0 0 0 0 0 0 -2.1797 2.7133 -1.7282 H 0 0 0 0 0 0 -2.7012 3.7895 -0.4546 H 0 0 0 0 0 0 -2.2288 5.7794 -1.9432 H 0 0 0 0 0 0 -2.4271 5.3475 -4.3113 H 0 0 0 0 0 0 -2.2342 3.5341 -4.0331 H 0 0 0 0 0 0 0.8945 4.8181 0.2843 H 0 0 0 0 0 0 -0.0943 5.7381 -0.8064 H 0 0 0 0 0 0 -2.0275 5.6888 0.8246 H 0 0 0 0 0 0 -1.3421 5.6970 3.1381 H 0 0 0 0 0 0 0.3293 5.0642 2.6792 H 0 0 0 0 0 0 1.9599 2.4923 3.1694 H 0 0 0 0 0 0 -0.5776 3.6652 -0.7271 N 0 3 0 0 0 0 -0.0085 3.5705 -1.5578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 31 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03980059 > 10.7153 > 0.000117049 > 1 > ZINC03980059-3079 $$$$ ZINC03980098 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.8161 -1.7842 -1.1081 C 0 0 0 0 0 0 1.7919 -0.6670 -0.7044 C 0 0 0 0 0 0 2.4114 0.7129 1.2585 C 0 0 0 0 0 0 3.0949 -0.3262 2.1629 C 0 0 0 0 0 0 0.2787 1.1378 0.0476 C 0 0 0 0 0 0 -0.6434 1.5344 1.2019 C 0 0 0 0 0 0 -1.6730 0.7702 1.6448 C 0 0 0 0 0 0 -2.5151 1.1896 2.6646 N 0 0 0 0 0 0 -2.4142 2.3960 3.2571 C 0 0 0 0 0 0 -3.3309 2.7734 4.2585 C 0 0 0 0 0 0 -3.2210 4.0360 4.8717 C 0 0 0 0 0 0 -2.1920 4.9249 4.4934 C 0 0 0 0 0 0 -1.2793 4.5496 3.4894 C 0 0 0 0 0 0 -1.3835 3.2863 2.8682 C 0 0 0 0 0 0 -0.4205 2.8784 1.8099 C 0 0 0 0 0 0 0.5360 3.5795 1.4754 O 0 0 0 0 0 0 -2.0757 6.1632 5.0691 O 0 0 0 0 0 0 -1.9833 6.2236 6.4355 C 0 0 0 0 0 0 -2.9815 6.8972 7.1672 C 0 0 0 0 0 0 -2.9010 6.9726 8.5715 C 0 0 0 0 0 0 -1.8178 6.3784 9.2480 C 0 0 0 0 0 0 -0.8134 5.7116 8.5194 C 0 0 0 0 0 0 -0.8945 5.6362 7.1149 C 0 0 0 0 0 0 -2.0183 -0.5973 1.0792 C 0 0 0 0 0 0 1.2306 -2.3710 -1.9297 H 0 0 0 0 0 0 0.6313 -2.4758 -0.2850 H 0 0 0 0 0 0 -0.1459 -1.4021 -1.4500 H 0 0 0 0 0 0 1.9940 -0.0097 -1.5528 H 0 0 0 0 0 0 2.7457 -1.1393 -0.4675 H 0 0 0 0 0 0 3.1397 1.1943 0.6025 H 0 0 0 0 0 0 2.0394 1.4986 1.9143 H 0 0 0 0 0 0 3.8612 0.1522 2.7754 H 0 0 0 0 0 0 2.3861 -0.7930 2.8482 H 0 0 0 0 0 0 3.5925 -1.1173 1.6021 H 0 0 0 0 0 0 0.7638 2.0024 -0.4099 H 0 0 0 0 0 0 -0.3612 0.7367 -0.7377 H 0 0 0 0 0 0 -4.1254 2.1086 4.5653 H 0 0 0 0 0 0 -3.9281 4.3259 5.6359 H 0 0 0 0 0 0 -0.5006 5.2415 3.1997 H 0 0 0 0 0 0 -3.2905 0.6033 2.9540 H 0 0 0 0 0 0 -3.8097 7.3579 6.6487 H 0 0 0 0 0 0 -3.6682 7.4903 9.1294 H 0 0 0 0 0 0 -1.7548 6.4398 10.3254 H 0 0 0 0 0 0 0.0209 5.2626 9.0386 H 0 0 0 0 0 0 -0.1202 5.1303 6.5579 H 0 0 0 0 0 0 -1.1998 -1.3023 1.2212 H 0 0 0 0 0 0 -2.8980 -1.0239 1.5648 H 0 0 0 0 0 0 -2.2443 -0.5318 0.0139 H 0 0 0 0 0 0 1.2993 0.1286 0.4552 N 0 3 0 0 0 0 0.8215 -0.5181 1.0681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 49 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 40 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03980098 > 39.7808 > 5.05007e-05 > 1 > ZINC03980098-3080 $$$$ ZINC03980098 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.9192 -1.8475 -1.0380 C 0 0 0 0 0 0 1.8256 -0.6700 -0.6425 C 0 0 0 0 0 0 2.3290 0.7776 1.3106 C 0 0 0 0 0 0 3.1104 -0.2131 2.1919 C 0 0 0 0 0 0 0.2103 1.0671 0.0391 C 0 0 0 0 0 0 -0.6953 1.5488 1.1734 C 0 0 0 0 0 0 -1.7960 0.7814 1.6263 C 0 0 0 0 0 0 -2.6085 1.1842 2.6154 N 0 0 0 0 0 0 -2.4175 2.3835 3.1992 C 0 0 0 0 0 0 -3.2828 2.8008 4.2256 C 0 0 0 0 0 0 -3.1108 4.0458 4.8593 C 0 0 0 0 0 0 -2.0491 4.8903 4.4747 C 0 0 0 0 0 0 -1.1776 4.4894 3.4462 C 0 0 0 0 0 0 -1.3550 3.2415 2.8043 C 0 0 0 0 0 0 -0.4930 2.8138 1.7710 C 0 0 0 0 0 0 0.5453 3.5972 1.3449 O 0 0 0 0 0 0 -1.8540 6.1137 5.0611 O 0 0 0 0 0 0 -1.8659 6.1835 6.4307 C 0 0 0 0 0 0 -2.8178 7.0011 7.0713 C 0 0 0 0 0 0 -2.8446 7.0892 8.4769 C 0 0 0 0 0 0 -1.9149 6.3627 9.2462 C 0 0 0 0 0 0 -0.9564 5.5505 8.6092 C 0 0 0 0 0 0 -0.9299 5.4628 7.2034 C 0 0 0 0 0 0 -2.1529 -0.5699 1.0309 C 0 0 0 0 0 0 1.3800 -2.4278 -1.8394 H 0 0 0 0 0 0 0.7581 -2.5310 -0.2031 H 0 0 0 0 0 0 -0.0558 -1.5263 -1.4047 H 0 0 0 0 0 0 2.0043 -0.0192 -1.5010 H 0 0 0 0 0 0 2.7999 -1.0846 -0.3854 H 0 0 0 0 0 0 3.0050 1.3464 0.6694 H 0 0 0 0 0 0 1.8814 1.4993 1.9915 H 0 0 0 0 0 0 3.8093 0.3256 2.8341 H 0 0 0 0 0 0 2.4475 -0.7780 2.8488 H 0 0 0 0 0 0 3.7035 -0.9242 1.6174 H 0 0 0 0 0 0 0.6704 1.9114 -0.4774 H 0 0 0 0 0 0 -0.4251 0.6026 -0.7143 H 0 0 0 0 0 0 -4.0943 2.1548 4.5249 H 0 0 0 0 0 0 -3.7914 4.3524 5.6418 H 0 0 0 0 0 0 -0.3814 5.1645 3.1783 H 0 0 0 0 0 0 0.4858 4.4881 1.6655 H 0 0 0 0 0 0 -3.5287 7.5618 6.4821 H 0 0 0 0 0 0 -3.5767 7.7168 8.9648 H 0 0 0 0 0 0 -1.9348 6.4325 10.3247 H 0 0 0 0 0 0 -0.2405 4.9978 9.2001 H 0 0 0 0 0 0 -0.1918 4.8423 6.7178 H 0 0 0 0 0 0 -1.3208 -1.2681 1.1035 H 0 0 0 0 0 0 -2.9995 -1.0183 1.5550 H 0 0 0 0 0 0 -2.4423 -0.4654 -0.0150 H 0 0 0 0 0 0 1.2700 0.1199 0.4925 N 0 3 0 0 0 0 0.8194 -0.5354 1.1140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 49 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03980098 > 13.2269 > 7.28733e-05 > 1 > ZINC03980098-3081 $$$$ ZINC03980144 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8054 -6.5527 0.0275 C 0 0 0 0 0 0 0.9234 -5.0538 0.2202 C 0 0 0 0 0 0 2.1207 -4.4986 0.7053 C 0 0 0 0 0 0 2.2534 -3.1057 0.8940 C 0 0 0 0 0 0 1.1555 -2.2435 0.5928 C 0 0 0 0 0 0 -0.0487 -2.8201 0.1000 C 0 0 0 0 0 0 -0.1609 -4.2120 -0.0809 C 0 0 0 0 0 0 -1.1084 -2.0445 -0.2045 N 0 0 0 0 0 0 -1.0967 -0.6648 -0.1130 C 0 0 0 0 0 0 -0.0204 0.0081 0.3558 C 0 0 0 0 0 0 1.1954 -0.7493 0.7718 C 0 0 0 0 0 0 2.1389 -0.1428 1.2837 O 0 0 0 0 0 0 0.0569 1.5333 0.4366 C 0 0 0 0 0 0 0.1158 1.7410 2.9178 C 0 0 0 0 0 0 -0.9094 3.5207 1.5379 C 0 0 0 0 0 0 -2.0134 3.9180 2.4983 C 0 0 0 0 0 0 -3.3565 3.5989 2.1991 C 0 0 0 0 0 0 -4.3821 3.9507 3.0974 C 0 0 0 0 0 0 -4.0716 4.6241 4.2937 C 0 0 0 0 0 0 -2.7354 4.9520 4.5911 C 0 0 0 0 0 0 -1.7071 4.6024 3.6951 C 0 0 0 0 0 0 -2.3795 0.0027 -0.5808 C 0 0 0 0 0 0 3.5936 -2.6010 1.4140 C 0 0 0 0 0 0 0.4909 -7.0295 0.9562 H 0 0 0 0 0 0 0.0763 -6.7949 -0.7464 H 0 0 0 0 0 0 1.7623 -6.9830 -0.2703 H 0 0 0 0 0 0 2.9489 -5.1559 0.9336 H 0 0 0 0 0 0 -1.0783 -4.6450 -0.4533 H 0 0 0 0 0 0 -1.9223 -2.5195 -0.5783 H 0 0 0 0 0 0 1.0852 1.8941 0.3670 H 0 0 0 0 0 0 -0.4359 1.9240 -0.4542 H 0 0 0 0 0 0 1.1287 2.1476 2.9147 H 0 0 0 0 0 0 -0.4012 2.1345 3.7935 H 0 0 0 0 0 0 0.1867 0.6636 3.0673 H 0 0 0 0 0 0 -0.0127 4.1205 1.7068 H 0 0 0 0 0 0 -1.2559 3.7636 0.5316 H 0 0 0 0 0 0 -3.6212 3.0943 1.2804 H 0 0 0 0 0 0 -5.4125 3.7130 2.8696 H 0 0 0 0 0 0 -4.8608 4.8987 4.9806 H 0 0 0 0 0 0 -2.5039 5.4789 5.5070 H 0 0 0 0 0 0 -0.6885 4.8706 3.9396 H 0 0 0 0 0 0 -2.1905 0.6437 -1.4431 H 0 0 0 0 0 0 -3.1272 -0.7314 -0.8870 H 0 0 0 0 0 0 -2.8250 0.6041 0.2115 H 0 0 0 0 0 0 3.4768 -2.1228 2.3868 H 0 0 0 0 0 0 4.3100 -3.4142 1.5362 H 0 0 0 0 0 0 4.0349 -1.8849 0.7201 H 0 0 0 0 0 0 -0.6034 2.0724 1.6582 N 0 3 1 0 0 0 -1.5067 1.6216 1.7187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 9 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 48 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03980144 > 48_S_13_15_14_49 > 38.0673 > 5.10507e-05 > 1 > 48_S_13_15_14_49 > 48_S_13_15_14_49 > ZINC03980144-3082 $$$$ ZINC03980144 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8885 -6.4600 0.1151 C 0 0 0 0 0 0 0.9661 -4.9534 0.2630 C 0 0 0 0 0 0 2.1268 -4.3519 0.7739 C 0 0 0 0 0 0 2.2207 -2.9509 0.9208 C 0 0 0 0 0 0 1.1105 -2.1273 0.5430 C 0 0 0 0 0 0 -0.0682 -2.7474 0.0237 C 0 0 0 0 0 0 -0.1210 -4.1455 -0.1043 C 0 0 0 0 0 0 -1.1535 -2.0397 -0.3495 N 0 0 0 0 0 0 -1.1524 -0.7056 -0.2576 C 0 0 0 0 0 0 -0.0576 0.0221 0.2585 C 0 0 0 0 0 0 1.0888 -0.7080 0.6511 C 0 0 0 0 0 0 2.1440 0.0024 1.1484 O 0 0 0 0 0 0 -0.0816 1.5492 0.3484 C 0 0 0 0 0 0 0.0473 1.6490 2.8316 C 0 0 0 0 0 0 -0.9567 3.5136 1.5527 C 0 0 0 0 0 0 -2.0105 3.9132 2.5673 C 0 0 0 0 0 0 -3.3747 3.6564 2.3061 C 0 0 0 0 0 0 -4.3536 4.0109 3.2542 C 0 0 0 0 0 0 -3.9751 4.6252 4.4627 C 0 0 0 0 0 0 -2.6176 4.8912 4.7228 C 0 0 0 0 0 0 -1.6360 4.5386 3.7769 C 0 0 0 0 0 0 -2.4263 -0.0396 -0.7491 C 0 0 0 0 0 0 3.5365 -2.4242 1.4835 C 0 0 0 0 0 0 0.5886 -6.9179 1.0581 H 0 0 0 0 0 0 0.1645 -6.7451 -0.6490 H 0 0 0 0 0 0 1.8560 -6.8726 -0.1732 H 0 0 0 0 0 0 2.9572 -4.9878 1.0547 H 0 0 0 0 0 0 -1.0208 -4.5945 -0.4977 H 0 0 0 0 0 0 2.8906 -0.5720 1.2662 H 0 0 0 0 0 0 0.9248 1.9573 0.2390 H 0 0 0 0 0 0 -0.6292 1.9319 -0.5135 H 0 0 0 0 0 0 1.0685 2.0332 2.8204 H 0 0 0 0 0 0 -0.4398 2.0111 3.7372 H 0 0 0 0 0 0 0.0960 0.5641 2.9260 H 0 0 0 0 0 0 -0.0343 4.0767 1.7092 H 0 0 0 0 0 0 -1.3288 3.8025 0.5679 H 0 0 0 0 0 0 -3.6918 3.1981 1.3799 H 0 0 0 0 0 0 -5.3998 3.8206 3.0561 H 0 0 0 0 0 0 -4.7283 4.9017 5.1881 H 0 0 0 0 0 0 -2.3337 5.3728 5.6488 H 0 0 0 0 0 0 -0.5997 4.7588 3.9939 H 0 0 0 0 0 0 -2.2321 0.5367 -1.6540 H 0 0 0 0 0 0 -3.1866 -0.7831 -0.9976 H 0 0 0 0 0 0 -2.8512 0.6167 0.0087 H 0 0 0 0 0 0 3.3806 -1.8949 2.4243 H 0 0 0 0 0 0 4.2281 -3.2399 1.7009 H 0 0 0 0 0 0 4.0415 -1.7771 0.7651 H 0 0 0 0 0 0 -0.6939 2.0532 1.6080 N 0 3 1 0 0 0 -1.6045 1.6235 1.6827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 48 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03980144 > 48_S_13_15_14_49 > 15.4435 > 9.37524e-05 > 1 > 48_S_13_15_14_49 > 48_S_13_15_14_49 > ZINC03980144-3083 $$$$ ZINC03980147 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.1172 -0.8153 0.1804 C 0 0 0 0 0 0 0.1184 0.0671 0.1261 C 0 0 0 0 0 0 0.0865 1.4200 0.1162 C 0 0 0 0 0 0 1.3663 2.1842 0.0427 C 0 0 0 0 0 0 2.6292 1.3771 -0.0707 C 0 0 0 0 0 0 3.9149 1.9725 -0.2040 C 0 0 0 0 0 0 5.0503 1.1281 -0.2972 C 0 0 0 0 0 0 4.9230 -0.2716 -0.2608 C 0 0 0 0 0 0 3.6510 -0.8708 -0.1306 C 0 0 0 0 0 0 2.5180 -0.0383 -0.0378 C 0 0 0 0 0 0 1.3128 -0.6274 0.0836 N 0 0 0 0 0 0 3.4352 -2.2338 -0.0870 O 0 0 0 0 0 0 4.5602 -3.0952 -0.1984 C 0 0 0 0 0 0 4.0168 3.3490 -0.2374 O 0 0 0 0 0 0 5.2940 3.9461 -0.4194 C 0 0 0 0 0 0 1.3345 3.4133 0.1330 O 0 0 0 0 0 0 -1.2042 2.2408 0.1145 C 0 0 0 0 0 0 -3.1666 2.8772 1.4755 C 0 0 0 0 0 0 -3.7682 2.7429 2.8805 C 0 0 0 0 0 0 -2.8956 3.3900 3.9389 C 0 0 0 0 0 0 -3.4382 3.6718 5.2096 C 0 0 0 0 0 0 -2.6325 4.2456 6.2105 C 0 0 0 0 0 0 -1.2816 4.5371 5.9465 C 0 0 0 0 0 0 -0.7346 4.2565 4.6803 C 0 0 0 0 0 0 -1.5355 3.6821 3.6707 C 0 0 0 0 0 0 -0.9220 3.4067 2.3044 C 0 0 0 0 0 0 -1.7293 -0.6795 -0.7124 H 0 0 0 0 0 0 -0.8534 -1.8736 0.2292 H 0 0 0 0 0 0 -1.7242 -0.5934 1.0580 H 0 0 0 0 0 0 6.0475 1.5293 -0.3983 H 0 0 0 0 0 0 5.8225 -0.8635 -0.3358 H 0 0 0 0 0 0 5.2631 -2.9427 0.6219 H 0 0 0 0 0 0 4.2264 -4.1320 -0.1557 H 0 0 0 0 0 0 5.0779 -2.9560 -1.1486 H 0 0 0 0 0 0 5.1823 5.0300 -0.4450 H 0 0 0 0 0 0 5.9688 3.7060 0.4033 H 0 0 0 0 0 0 5.7480 3.6413 -1.3633 H 0 0 0 0 0 0 1.3443 -1.6437 0.0716 H 0 0 0 0 0 0 -1.0786 3.1892 -0.4122 H 0 0 0 0 0 0 -1.9365 1.6899 -0.4763 H 0 0 0 0 0 0 -3.2478 3.9092 1.1272 H 0 0 0 0 0 0 -3.7480 2.2652 0.7839 H 0 0 0 0 0 0 -3.8990 1.6915 3.1420 H 0 0 0 0 0 0 -4.7625 3.1933 2.9035 H 0 0 0 0 0 0 -4.4733 3.4489 5.4303 H 0 0 0 0 0 0 -3.0504 4.4626 7.1841 H 0 0 0 0 0 0 -0.6664 4.9800 6.7179 H 0 0 0 0 0 0 0.3040 4.4944 4.4937 H 0 0 0 0 0 0 0.0744 2.9939 2.4650 H 0 0 0 0 0 0 -0.7965 4.3578 1.7827 H 0 0 0 0 0 0 -1.7392 2.4697 1.4854 N 0 3 2 0 0 0 -1.7052 1.5825 1.9681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03980147 > 51_R_17_26_18_52 > 39.8873 > 7.40013e-05 > 1 > 51_R_17_26_18_52 > 51_R_17_26_18_52 > ZINC03980147-3084 $$$$ ZINC03980147 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.1580 -0.8751 0.0569 C 0 0 0 0 0 0 0.0988 -0.0225 0.0380 C 0 0 0 0 0 0 0.0683 1.3893 0.0584 C 0 0 0 0 0 0 1.3073 2.0663 0.0021 C 0 0 0 0 0 0 2.5238 1.3365 -0.0579 C 0 0 0 0 0 0 3.7925 1.9815 -0.1203 C 0 0 0 0 0 0 4.9588 1.1834 -0.1707 C 0 0 0 0 0 0 4.8755 -0.2171 -0.1608 C 0 0 0 0 0 0 3.6212 -0.8645 -0.1014 C 0 0 0 0 0 0 2.4375 -0.0879 -0.0527 C 0 0 0 0 0 0 1.2402 -0.7175 0.0046 N 0 0 0 0 0 0 3.4854 -2.2406 -0.0861 O 0 0 0 0 0 0 4.6495 -3.0498 -0.1754 C 0 0 0 0 0 0 3.8457 3.3650 -0.1289 O 0 0 0 0 0 0 5.1118 4.0055 -0.2494 C 0 0 0 0 0 0 1.2942 3.4327 0.0319 O 0 0 0 0 0 0 -1.2464 2.1698 0.0848 C 0 0 0 0 0 0 -3.1514 2.9018 1.4752 C 0 0 0 0 0 0 -3.7299 2.8115 2.8936 C 0 0 0 0 0 0 -2.8072 3.4293 3.9269 C 0 0 0 0 0 0 -3.3098 3.7478 5.2053 C 0 0 0 0 0 0 -2.4578 4.2925 6.1840 C 0 0 0 0 0 0 -1.1005 4.5176 5.8901 C 0 0 0 0 0 0 -0.5933 4.2003 4.6160 C 0 0 0 0 0 0 -1.4408 3.6554 3.6283 C 0 0 0 0 0 0 -0.8699 3.3403 2.2517 C 0 0 0 0 0 0 -1.7075 -0.7668 -0.8784 H 0 0 0 0 0 0 -0.9114 -1.9334 0.1658 H 0 0 0 0 0 0 -1.8094 -0.6070 0.8873 H 0 0 0 0 0 0 5.9481 1.6158 -0.2176 H 0 0 0 0 0 0 5.7978 -0.7766 -0.1995 H 0 0 0 0 0 0 5.3139 -2.8905 0.6749 H 0 0 0 0 0 0 4.3569 -4.1000 -0.1695 H 0 0 0 0 0 0 5.1945 -2.8670 -1.1024 H 0 0 0 0 0 0 4.9692 5.0861 -0.2686 H 0 0 0 0 0 0 5.7585 3.7766 0.5988 H 0 0 0 0 0 0 5.6160 3.7262 -1.1758 H 0 0 0 0 0 0 2.1974 3.7383 -0.0779 H 0 0 0 0 0 0 -1.1415 3.1116 -0.4575 H 0 0 0 0 0 0 -1.9909 1.6071 -0.4790 H 0 0 0 0 0 0 -3.1936 3.9321 1.1154 H 0 0 0 0 0 0 -3.7714 2.3078 0.8017 H 0 0 0 0 0 0 -3.9035 1.7704 3.1708 H 0 0 0 0 0 0 -4.7018 3.3075 2.9309 H 0 0 0 0 0 0 -4.3493 3.5748 5.4493 H 0 0 0 0 0 0 -2.8450 4.5370 7.1637 H 0 0 0 0 0 0 -0.4495 4.9371 6.6450 H 0 0 0 0 0 0 0.4513 4.3861 4.4062 H 0 0 0 0 0 0 0.1109 2.8839 2.3898 H 0 0 0 0 0 0 -0.7177 4.2796 1.7169 H 0 0 0 0 0 0 -1.7435 2.4324 1.4619 N 0 3 2 0 0 0 -1.7314 1.5538 1.9582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03980147 > 51_R_17_26_18_52 > 31.6668 > 7.13286e-05 > 1 > 51_R_17_26_18_52 > 51_R_17_26_18_52 > ZINC03980147-3085 $$$$ ZINC03980150 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.3015 -0.2059 0.9391 C 0 0 0 0 0 0 -1.7985 1.0755 1.5828 C 0 0 0 0 0 0 -0.7821 1.8227 1.0853 C 0 0 0 0 0 0 -0.3564 3.0523 1.8133 C 0 0 0 0 0 0 -1.0887 3.3542 3.0718 C 0 0 0 0 0 0 -0.7486 4.4816 3.8490 C 0 0 0 0 0 0 -1.4474 4.7795 5.0422 C 0 0 0 0 0 0 -2.4979 3.9187 5.4403 C 0 0 0 0 0 0 -2.8438 2.7915 4.6718 C 0 0 0 0 0 0 -2.1419 2.5062 3.4867 C 0 0 0 0 0 0 -2.4702 1.4304 2.7437 N 0 0 0 0 0 0 -1.1180 5.8654 5.7858 N 0 0 0 0 0 0 0.1458 6.5841 5.6333 C 0 0 0 0 0 0 -1.9886 6.4117 6.8256 C 0 0 0 0 0 0 0.5196 3.7888 1.3555 O 0 0 0 0 0 0 0.0195 1.4523 -0.1628 C 0 0 0 0 0 0 -0.7025 3.3448 -1.6119 C 0 0 0 0 0 0 -0.1253 1.1558 -2.6098 C 0 0 0 0 0 0 -1.1329 1.1712 -3.7426 C 0 0 0 0 0 0 -2.2456 0.3017 -3.7080 C 0 0 0 0 0 0 -3.1928 0.3261 -4.7496 C 0 0 0 0 0 0 -3.0310 1.2147 -5.8292 C 0 0 0 0 0 0 -1.9187 2.0761 -5.8719 C 0 0 0 0 0 0 -0.9691 2.0542 -4.8325 C 0 0 0 0 0 0 -1.5195 -0.9667 0.9284 H 0 0 0 0 0 0 -3.1482 -0.6262 1.4852 H 0 0 0 0 0 0 -2.6332 -0.0312 -0.0843 H 0 0 0 0 0 0 0.0515 5.1232 3.5107 H 0 0 0 0 0 0 -3.0495 4.1025 6.3499 H 0 0 0 0 0 0 -3.6491 2.1551 5.0085 H 0 0 0 0 0 0 0.1095 7.2429 4.7648 H 0 0 0 0 0 0 0.3761 7.1951 6.5074 H 0 0 0 0 0 0 0.9773 5.8896 5.5061 H 0 0 0 0 0 0 -3.0285 6.4277 6.4966 H 0 0 0 0 0 0 -1.9233 5.8112 7.7339 H 0 0 0 0 0 0 -1.7232 7.4381 7.0832 H 0 0 0 0 0 0 -3.2127 0.8385 3.1002 H 0 0 0 0 0 0 0.1455 0.3693 -0.1503 H 0 0 0 0 0 0 1.0345 1.8534 -0.1253 H 0 0 0 0 0 0 0.3023 3.7693 -1.6532 H 0 0 0 0 0 0 -1.2201 3.6181 -2.5319 H 0 0 0 0 0 0 -1.2422 3.8379 -0.8034 H 0 0 0 0 0 0 0.8243 1.5909 -2.9283 H 0 0 0 0 0 0 0.0800 0.1093 -2.3764 H 0 0 0 0 0 0 -2.3842 -0.3991 -2.8965 H 0 0 0 0 0 0 -4.0434 -0.3418 -4.7298 H 0 0 0 0 0 0 -3.7562 1.2289 -6.6316 H 0 0 0 0 0 0 -1.7939 2.7493 -6.7094 H 0 0 0 0 0 0 -0.1181 2.7191 -4.8893 H 0 0 0 0 0 0 -0.6589 1.8698 -1.4217 N 0 3 1 0 0 0 -1.6195 1.5627 -1.3471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 16 1 0 0 0 3 4 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 50 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03980150 > 50_S_16_18_17_51 > 18.7879 > 7.22207e-05 > 1 > 50_S_16_18_17_51 > 50_S_16_18_17_51 > ZINC03980150-3086 $$$$ ZINC03980150 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.2634 -0.3415 1.0798 C 0 0 0 0 0 0 -1.7972 0.9590 1.7113 C 0 0 0 0 0 0 -0.7620 1.7500 1.1566 C 0 0 0 0 0 0 -0.3897 2.9204 1.8560 C 0 0 0 0 0 0 -1.0693 3.2683 3.0436 C 0 0 0 0 0 0 -0.7447 4.4401 3.7656 C 0 0 0 0 0 0 -1.4396 4.7783 4.9481 C 0 0 0 0 0 0 -2.4691 3.9204 5.3962 C 0 0 0 0 0 0 -2.7940 2.7559 4.6781 C 0 0 0 0 0 0 -2.1068 2.4150 3.5032 C 0 0 0 0 0 0 -2.4490 1.2963 2.8345 N 0 0 0 0 0 0 -1.1251 5.9031 5.6330 N 0 0 0 0 0 0 0.1628 6.5835 5.5172 C 0 0 0 0 0 0 -2.0328 6.5226 6.5971 C 0 0 0 0 0 0 0.6127 3.7053 1.3537 O 0 0 0 0 0 0 -0.0294 1.3422 -0.1220 C 0 0 0 0 0 0 -0.7791 3.2971 -1.4671 C 0 0 0 0 0 0 -0.1346 1.1837 -2.5796 C 0 0 0 0 0 0 -1.1168 1.2506 -3.7331 C 0 0 0 0 0 0 -2.2116 0.3592 -3.7802 C 0 0 0 0 0 0 -3.1346 0.4309 -4.8412 C 0 0 0 0 0 0 -2.9663 1.3885 -5.8590 C 0 0 0 0 0 0 -1.8716 2.2723 -5.8205 C 0 0 0 0 0 0 -0.9463 2.2034 -4.7615 C 0 0 0 0 0 0 -1.4839 -1.1008 1.1478 H 0 0 0 0 0 0 -3.1424 -0.7346 1.5947 H 0 0 0 0 0 0 -2.5358 -0.2017 0.0348 H 0 0 0 0 0 0 0.0249 5.1029 3.4111 H 0 0 0 0 0 0 -3.0163 4.1358 6.3020 H 0 0 0 0 0 0 -3.5806 2.1090 5.0348 H 0 0 0 0 0 0 0.1730 7.2405 4.6469 H 0 0 0 0 0 0 0.3778 7.1913 6.3977 H 0 0 0 0 0 0 0.9785 5.8656 5.4227 H 0 0 0 0 0 0 -3.0641 6.4903 6.2427 H 0 0 0 0 0 0 -1.9820 6.0077 7.5575 H 0 0 0 0 0 0 -1.7888 7.5725 6.7663 H 0 0 0 0 0 0 0.9002 4.3636 1.9734 H 0 0 0 0 0 0 0.0573 0.2552 -0.1334 H 0 0 0 0 0 0 1.0002 1.7043 -0.1018 H 0 0 0 0 0 0 0.2158 3.7450 -1.4749 H 0 0 0 0 0 0 -1.2980 3.6118 -2.3727 H 0 0 0 0 0 0 -1.3356 3.7263 -0.6338 H 0 0 0 0 0 0 0.8137 1.6525 -2.8500 H 0 0 0 0 0 0 0.0846 0.1292 -2.4014 H 0 0 0 0 0 0 -2.3551 -0.3937 -3.0180 H 0 0 0 0 0 0 -3.9716 -0.2530 -4.8839 H 0 0 0 0 0 0 -3.6731 1.4392 -6.6762 H 0 0 0 0 0 0 -1.7417 2.9993 -6.6109 H 0 0 0 0 0 0 -0.1085 2.8871 -4.7557 H 0 0 0 0 0 0 -0.7029 1.8160 -1.3621 N 0 3 1 0 0 0 -1.6584 1.4927 -1.3188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 50 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03980150 > 50_S_16_18_17_51 > -12.5679 > 7.75149e-05 > 1 > 50_S_16_18_17_51 > 50_S_16_18_17_51 > ZINC03980150-3087 $$$$ ZINC03980151 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.6295 -2.7752 -2.6958 C 0 0 0 0 0 0 -0.2211 -2.1162 -1.3890 C 0 0 0 0 0 0 -0.1702 -0.7738 -1.2033 C 0 0 0 0 0 0 0.2676 -0.2375 0.1166 C 0 0 0 0 0 0 0.6478 -1.2467 1.1407 C 0 0 0 0 0 0 1.1024 -0.8457 2.4146 C 0 0 0 0 0 0 1.4573 -1.7993 3.3881 C 0 0 0 0 0 0 1.3508 -3.1764 3.0719 C 0 0 0 0 0 0 0.8965 -3.5852 1.8030 C 0 0 0 0 0 0 0.5441 -2.6245 0.8356 C 0 0 0 0 0 0 0.1058 -3.0104 -0.3796 N 0 0 0 0 0 0 1.8890 -1.3123 4.6007 O 0 0 0 0 0 0 2.2763 -2.2433 5.6018 C 0 0 0 0 0 0 0.2532 0.9742 0.3420 O 0 0 0 0 0 0 -0.4710 0.2554 -2.2938 C 0 0 0 0 0 0 -2.2656 1.2227 -3.6917 C 0 0 0 0 0 0 -3.7830 1.1909 -3.9168 C 0 0 0 0 0 0 -4.5510 1.6674 -2.6987 C 0 0 0 0 0 0 -5.9069 2.0315 -2.8312 C 0 0 0 0 0 0 -6.6402 2.4476 -1.7045 C 0 0 0 0 0 0 -6.0225 2.4986 -0.4414 C 0 0 0 0 0 0 -4.6698 2.1350 -0.3032 C 0 0 0 0 0 0 -3.9268 1.7176 -1.4278 C 0 0 0 0 0 0 -2.4600 1.3484 -1.2526 C 0 0 0 0 0 0 -1.6252 -2.4573 -3.0050 H 0 0 0 0 0 0 0.0776 -2.5303 -3.4899 H 0 0 0 0 0 0 -0.6501 -3.8633 -2.6104 H 0 0 0 0 0 0 1.1850 0.2046 2.6576 H 0 0 0 0 0 0 1.6123 -3.9406 3.7881 H 0 0 0 0 0 0 0.8243 -4.6414 1.5872 H 0 0 0 0 0 0 2.5996 -1.7017 6.4908 H 0 0 0 0 0 0 1.4444 -2.8859 5.8927 H 0 0 0 0 0 0 3.1125 -2.8608 5.2709 H 0 0 0 0 0 0 0.0762 -4.0082 -0.5594 H 0 0 0 0 0 0 0.1097 1.1696 -2.1525 H 0 0 0 0 0 0 -0.1148 -0.1590 -3.2373 H 0 0 0 0 0 0 -1.9069 2.2543 -3.6845 H 0 0 0 0 0 0 -1.7751 0.7252 -4.5299 H 0 0 0 0 0 0 -4.1138 0.1784 -4.1541 H 0 0 0 0 0 0 -4.0441 1.8108 -4.7768 H 0 0 0 0 0 0 -6.3980 1.9928 -3.7941 H 0 0 0 0 0 0 -7.6795 2.7280 -1.8079 H 0 0 0 0 0 0 -6.5892 2.8210 0.4215 H 0 0 0 0 0 0 -4.2107 2.1882 0.6747 H 0 0 0 0 0 0 -2.3703 0.7698 -0.3328 H 0 0 0 0 0 0 -1.8858 2.2666 -1.1127 H 0 0 0 0 0 0 -1.9226 0.5706 -2.4027 N 0 3 2 0 0 0 -2.4196 -0.3094 -2.3950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03980151 > 47_R_15_24_16_48 > 28.4376 > 0.000123376 > 1 > 47_R_15_24_16_48 > 47_R_15_24_16_48 > ZINC03980151-3088 $$$$ ZINC03980151 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.5178 -2.8262 -2.7527 C 0 0 0 0 0 0 -0.1376 -2.1874 -1.4281 C 0 0 0 0 0 0 -0.1138 -0.7844 -1.2346 C 0 0 0 0 0 0 0.2932 -0.3086 0.0321 C 0 0 0 0 0 0 0.6259 -1.2296 1.0484 C 0 0 0 0 0 0 1.0173 -0.7995 2.3367 C 0 0 0 0 0 0 1.3442 -1.7298 3.3397 C 0 0 0 0 0 0 1.2750 -3.1118 3.0446 C 0 0 0 0 0 0 0.8803 -3.5401 1.7633 C 0 0 0 0 0 0 0.5529 -2.6173 0.7556 C 0 0 0 0 0 0 0.1713 -3.0621 -0.4579 N 0 0 0 0 0 0 1.7125 -1.2112 4.5585 O 0 0 0 0 0 0 2.0693 -2.1161 5.5949 C 0 0 0 0 0 0 0.3352 1.0410 0.2552 O 0 0 0 0 0 0 -0.4590 0.1947 -2.3570 C 0 0 0 0 0 0 -2.2739 1.2259 -3.6771 C 0 0 0 0 0 0 -3.7968 1.2218 -3.8655 C 0 0 0 0 0 0 -4.5284 1.6640 -2.6125 C 0 0 0 0 0 0 -5.8822 2.0492 -2.6980 C 0 0 0 0 0 0 -6.5827 2.4314 -1.5389 C 0 0 0 0 0 0 -5.9345 2.4269 -0.2902 C 0 0 0 0 0 0 -4.5836 2.0422 -0.1990 C 0 0 0 0 0 0 -3.8731 1.6593 -1.3563 C 0 0 0 0 0 0 -2.4066 1.2674 -1.2316 C 0 0 0 0 0 0 -1.4796 -2.4611 -3.1095 H 0 0 0 0 0 0 0.2432 -2.6239 -3.5068 H 0 0 0 0 0 0 -0.5973 -3.9110 -2.6569 H 0 0 0 0 0 0 1.0749 0.2449 2.5963 H 0 0 0 0 0 0 1.5173 -3.8616 3.7832 H 0 0 0 0 0 0 0.8276 -4.5956 1.5432 H 0 0 0 0 0 0 2.3426 -1.5522 6.4869 H 0 0 0 0 0 0 1.2358 -2.7677 5.8609 H 0 0 0 0 0 0 2.9299 -2.7252 5.3150 H 0 0 0 0 0 0 0.7953 1.2586 1.0569 H 0 0 0 0 0 0 0.1255 1.1110 -2.2538 H 0 0 0 0 0 0 -0.1338 -0.2377 -3.3037 H 0 0 0 0 0 0 -1.9010 2.2519 -3.6429 H 0 0 0 0 0 0 -1.8090 0.7511 -4.5426 H 0 0 0 0 0 0 -4.1474 0.2228 -4.1300 H 0 0 0 0 0 0 -4.0705 1.8753 -4.6961 H 0 0 0 0 0 0 -6.3971 2.0518 -3.6492 H 0 0 0 0 0 0 -7.6208 2.7273 -1.6062 H 0 0 0 0 0 0 -6.4766 2.7220 0.5979 H 0 0 0 0 0 0 -4.1006 2.0510 0.7687 H 0 0 0 0 0 0 -2.2963 0.6529 -0.3373 H 0 0 0 0 0 0 -1.8183 2.1736 -1.0761 H 0 0 0 0 0 0 -1.9079 0.5261 -2.4204 N 0 3 2 0 0 0 -2.4167 -0.3455 -2.4220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03980151 > 47_R_15_24_16_48 > -0.583271 > 4.03983e-05 > 1 > 47_R_15_24_16_48 > 47_R_15_24_16_48 > ZINC03980151-3089 $$$$ ZINC03980152 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.5712 -1.5471 6.8922 C 0 0 0 0 0 0 2.1451 -2.3195 5.6427 C 0 0 0 0 0 0 1.7733 -1.3813 4.6425 O 0 0 0 0 0 0 1.3624 -1.8551 3.4173 C 0 0 0 0 0 0 1.2623 -3.2283 3.0825 C 0 0 0 0 0 0 0.8296 -3.6220 1.8014 C 0 0 0 0 0 0 0.4927 -2.6499 0.8400 C 0 0 0 0 0 0 0.5902 -1.2758 1.1634 C 0 0 0 0 0 0 1.0230 -0.8901 2.4494 C 0 0 0 0 0 0 0.2265 -0.2544 0.1455 C 0 0 0 0 0 0 -0.1896 -0.7750 -1.1877 C 0 0 0 0 0 0 -0.2365 -2.1151 -1.3906 C 0 0 0 0 0 0 0.0749 -3.0213 -0.3870 N 0 0 0 0 0 0 -0.6234 -2.7584 -2.7116 C 0 0 0 0 0 0 -0.4743 0.2672 -2.2702 C 0 0 0 0 0 0 -2.2477 1.2496 -3.6845 C 0 0 0 0 0 0 -3.7612 1.2188 -3.9343 C 0 0 0 0 0 0 -4.5494 1.6791 -2.7228 C 0 0 0 0 0 0 -5.9034 2.0432 -2.8725 C 0 0 0 0 0 0 -6.6552 2.4443 -1.7526 C 0 0 0 0 0 0 -6.0580 2.4802 -0.4792 C 0 0 0 0 0 0 -4.7071 2.1165 -0.3239 C 0 0 0 0 0 0 -3.9457 1.7141 -1.4416 C 0 0 0 0 0 0 -2.4814 1.3445 -1.2474 C 0 0 0 0 0 0 0.2060 0.9544 0.3851 O 0 0 0 0 0 0 3.4177 -0.8943 6.6784 H 0 0 0 0 0 0 1.7560 -0.9268 7.2655 H 0 0 0 0 0 0 2.8668 -2.2276 7.6909 H 0 0 0 0 0 0 1.3050 -2.9724 5.8847 H 0 0 0 0 0 0 2.9731 -2.9397 5.2956 H 0 0 0 0 0 0 1.5124 -4.0012 3.7935 H 0 0 0 0 0 0 0.7619 -4.6755 1.5717 H 0 0 0 0 0 0 1.1008 0.1573 2.7067 H 0 0 0 0 0 0 -1.6144 -2.4375 -3.0327 H 0 0 0 0 0 0 0.0959 -2.5033 -3.4913 H 0 0 0 0 0 0 -0.6443 -3.8474 -2.6398 H 0 0 0 0 0 0 0.1028 1.1802 -2.1085 H 0 0 0 0 0 0 -0.1026 -0.1352 -3.2129 H 0 0 0 0 0 0 -1.8906 2.2815 -3.6586 H 0 0 0 0 0 0 -1.7431 0.7632 -4.5209 H 0 0 0 0 0 0 -4.0867 0.2089 -4.1895 H 0 0 0 0 0 0 -4.0094 1.8491 -4.7906 H 0 0 0 0 0 0 -6.3790 2.0159 -3.8435 H 0 0 0 0 0 0 -7.6932 2.7247 -1.8691 H 0 0 0 0 0 0 -6.6389 2.7911 0.3785 H 0 0 0 0 0 0 -4.2638 2.1579 0.6619 H 0 0 0 0 0 0 -2.4056 0.7544 -0.3336 H 0 0 0 0 0 0 -1.9108 2.2616 -1.0868 H 0 0 0 0 0 0 0.0490 -4.0169 -0.5792 H 0 0 0 0 0 0 -1.9245 0.5819 -2.3984 N 0 3 2 0 0 0 -2.4202 -0.2988 -2.4097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 25 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 49 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03980152 > 50_R_15_24_16_51 > 26.624 > 8.769e-05 > 1 > 50_R_15_24_16_51 > 50_R_15_24_16_51 > ZINC03980152-3090 $$$$ ZINC03980152 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.4549 -1.3736 6.7857 C 0 0 0 0 0 0 2.0653 -2.1816 5.5470 C 0 0 0 0 0 0 1.7125 -1.2720 4.5134 O 0 0 0 0 0 0 1.3348 -1.7813 3.2933 C 0 0 0 0 0 0 1.2519 -3.1608 2.9904 C 0 0 0 0 0 0 0.8483 -3.5780 1.7082 C 0 0 0 0 0 0 0.5255 -2.6464 0.7071 C 0 0 0 0 0 0 0.6123 -1.2613 1.0077 C 0 0 0 0 0 0 1.0125 -0.8423 2.2970 C 0 0 0 0 0 0 0.2841 -0.3313 -0.0018 C 0 0 0 0 0 0 -0.1322 -0.7959 -1.2696 C 0 0 0 0 0 0 -0.1696 -2.1975 -1.4712 C 0 0 0 0 0 0 0.1352 -3.0806 -0.5074 N 0 0 0 0 0 0 -0.5610 -2.8250 -2.7979 C 0 0 0 0 0 0 -0.4735 0.1929 -2.3848 C 0 0 0 0 0 0 -2.2848 1.2480 -3.6908 C 0 0 0 0 0 0 -3.8084 1.2584 -3.8726 C 0 0 0 0 0 0 -4.5308 1.6995 -2.6138 C 0 0 0 0 0 0 -5.8815 2.0971 -2.6912 C 0 0 0 0 0 0 -6.5737 2.4784 -1.5269 C 0 0 0 0 0 0 -5.9202 2.4606 -0.2810 C 0 0 0 0 0 0 -4.5724 2.0634 -0.1979 C 0 0 0 0 0 0 -3.8702 1.6813 -1.3605 C 0 0 0 0 0 0 -2.4067 1.2757 -1.2444 C 0 0 0 0 0 0 0.3391 1.0165 0.2291 O 0 0 0 0 0 0 3.3025 -0.7209 6.5761 H 0 0 0 0 0 0 1.6266 -0.7500 7.1225 H 0 0 0 0 0 0 2.7348 -2.0312 7.6089 H 0 0 0 0 0 0 1.2238 -2.8340 5.7854 H 0 0 0 0 0 0 2.9058 -2.8048 5.2373 H 0 0 0 0 0 0 1.4901 -3.9173 3.7235 H 0 0 0 0 0 0 0.7851 -4.6318 1.4823 H 0 0 0 0 0 0 1.0808 0.1999 2.5626 H 0 0 0 0 0 0 -1.5210 -2.4493 -3.1485 H 0 0 0 0 0 0 0.1986 -2.6249 -3.5541 H 0 0 0 0 0 0 -0.6497 -3.9096 -2.7082 H 0 0 0 0 0 0 0.1196 1.1033 -2.2786 H 0 0 0 0 0 0 -0.1561 -0.2368 -3.3353 H 0 0 0 0 0 0 -1.9027 2.2703 -3.6519 H 0 0 0 0 0 0 -1.8277 0.7743 -4.5611 H 0 0 0 0 0 0 -4.1689 0.2641 -4.1416 H 0 0 0 0 0 0 -4.0798 1.9193 -4.6982 H 0 0 0 0 0 0 -6.4004 2.1101 -3.6402 H 0 0 0 0 0 0 -7.6093 2.7839 -1.5879 H 0 0 0 0 0 0 -6.4559 2.7551 0.6112 H 0 0 0 0 0 0 -4.0853 2.0621 0.7677 H 0 0 0 0 0 0 -2.2981 0.6548 -0.3545 H 0 0 0 0 0 0 -1.8098 2.1757 -1.0860 H 0 0 0 0 0 0 0.8039 1.2248 1.0306 H 0 0 0 0 0 0 -1.9197 0.5373 -2.4399 N 0 3 2 0 0 0 -2.4361 -0.3297 -2.4445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 33 1 0 0 0 10 25 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 50 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03980152 > 50_R_15_24_16_51 > -2.80062 > 7.89183e-05 > 1 > 50_R_15_24_16_51 > 50_R_15_24_16_51 > ZINC03980152-3091 $$$$ ZINC03980420 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.1362 0.8925 -0.3677 C 0 0 0 0 0 0 -0.6080 1.1810 0.8077 O 0 0 0 0 0 0 -0.0019 0.9889 2.0282 C 0 0 0 0 0 0 1.3310 0.5387 2.1964 C 0 0 0 0 0 0 1.8713 0.3717 3.4862 C 0 0 0 0 0 0 1.0872 0.6512 4.6218 C 0 0 0 0 0 0 -0.2460 1.0992 4.4659 C 0 0 0 0 0 0 -0.7784 1.2656 3.1700 C 0 0 0 0 0 0 -1.0701 1.3930 5.6702 C 0 0 0 0 0 0 -0.4177 1.1373 6.9848 C 0 0 0 0 0 0 0.8749 0.7244 7.0165 C 0 0 0 0 0 0 1.6007 0.4982 5.8581 N 0 0 0 0 0 0 1.5797 0.4728 8.2768 C 0 0 0 0 0 0 2.5886 1.3667 8.6892 C 0 0 0 0 0 0 3.2480 1.1591 9.9160 C 0 0 0 0 0 0 2.9072 0.0542 10.7208 C 0 0 0 0 0 0 1.9157 -0.8515 10.2949 C 0 0 0 0 0 0 1.2539 -0.6471 9.0688 C 0 0 0 0 0 0 -1.2673 1.3686 8.2374 C 0 0 0 0 0 0 -0.7530 3.8081 8.4509 C 0 0 0 0 0 0 -0.7287 4.7857 9.6224 C 0 0 0 0 0 0 -1.5521 4.0661 10.6876 C 0 0 0 0 0 0 -1.3094 2.5726 10.4273 C 0 0 0 0 0 0 -2.2064 1.8629 5.5998 O 0 0 0 0 0 0 0.4366 -0.1556 -0.4030 H 0 0 0 0 0 0 1.0210 1.5258 -0.4455 H 0 0 0 0 0 0 -0.4843 1.0860 -1.2427 H 0 0 0 0 0 0 1.9610 0.3147 1.3489 H 0 0 0 0 0 0 2.8906 0.0278 3.5876 H 0 0 0 0 0 0 -1.7959 1.6078 3.0400 H 0 0 0 0 0 0 2.8677 2.2058 8.0662 H 0 0 0 0 0 0 4.0301 1.8350 10.2349 H 0 0 0 0 0 0 3.4255 -0.1137 11.6555 H 0 0 0 0 0 0 1.6779 -1.7138 10.9032 H 0 0 0 0 0 0 0.5094 -1.3584 8.7381 H 0 0 0 0 0 0 -2.3143 1.5727 8.0063 H 0 0 0 0 0 0 -1.2765 0.4424 8.8126 H 0 0 0 0 0 0 0.0765 3.9655 7.7592 H 0 0 0 0 0 0 -1.6823 3.9344 7.8902 H 0 0 0 0 0 0 -1.1330 5.7664 9.3648 H 0 0 0 0 0 0 0.2948 4.9310 9.9731 H 0 0 0 0 0 0 -2.6104 4.2972 10.5505 H 0 0 0 0 0 0 -1.2835 4.3679 11.7016 H 0 0 0 0 0 0 -2.2433 2.0138 10.5170 H 0 0 0 0 0 0 -0.6102 2.1567 11.1552 H 0 0 0 0 0 0 2.5438 0.1313 5.9317 H 0 0 0 0 0 0 -0.7134 2.4646 9.0725 N 0 3 0 0 0 0 0.2639 2.2419 9.2232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 46 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03980420 > 44.9997 > 5.86407e-05 > 1 > ZINC03980420-3092 $$$$ ZINC03980420 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.0162 1.1016 -0.2031 C 0 0 0 0 0 0 -0.6833 1.3720 1.0043 O 0 0 0 0 0 0 -0.0594 1.0883 2.1960 C 0 0 0 0 0 0 1.2493 0.5633 2.3102 C 0 0 0 0 0 0 1.7998 0.3124 3.5811 C 0 0 0 0 0 0 1.0706 0.5683 4.7549 C 0 0 0 0 0 0 -0.2456 1.0911 4.6418 C 0 0 0 0 0 0 -0.7957 1.3493 3.3657 C 0 0 0 0 0 0 -0.9726 1.3488 5.8239 C 0 0 0 0 0 0 -0.3764 1.0752 7.0727 C 0 0 0 0 0 0 0.9389 0.5561 7.0772 C 0 0 0 0 0 0 1.6363 0.3310 5.9532 N 0 0 0 0 0 0 1.6763 0.3057 8.3248 C 0 0 0 0 0 0 2.6656 1.2156 8.7564 C 0 0 0 0 0 0 3.3436 1.0151 9.9748 C 0 0 0 0 0 0 3.0402 -0.1053 10.7709 C 0 0 0 0 0 0 2.0689 -1.0291 10.3414 C 0 0 0 0 0 0 1.3943 -0.8248 9.1217 C 0 0 0 0 0 0 -1.1298 1.3255 8.3796 C 0 0 0 0 0 0 -0.9080 3.8138 8.3040 C 0 0 0 0 0 0 -0.9029 4.9157 9.3597 C 0 0 0 0 0 0 -1.5650 4.2461 10.5625 C 0 0 0 0 0 0 -1.2222 2.7547 10.4252 C 0 0 0 0 0 0 -2.2318 1.8829 5.7859 O 0 0 0 0 0 0 0.2591 0.0421 -0.2956 H 0 0 0 0 0 0 0.9317 1.6904 -0.2749 H 0 0 0 0 0 0 -0.6135 1.3692 -1.0516 H 0 0 0 0 0 0 1.8509 0.3474 1.4396 H 0 0 0 0 0 0 2.8002 -0.0858 3.6623 H 0 0 0 0 0 0 -1.7882 1.7514 3.2437 H 0 0 0 0 0 0 2.9219 2.0619 8.1343 H 0 0 0 0 0 0 4.1131 1.7066 10.2903 H 0 0 0 0 0 0 3.5717 -0.2710 11.6984 H 0 0 0 0 0 0 1.8560 -1.9042 10.9403 H 0 0 0 0 0 0 0.6628 -1.5480 8.7888 H 0 0 0 0 0 0 -2.2063 1.3732 8.2075 H 0 0 0 0 0 0 -0.9892 0.4719 9.0429 H 0 0 0 0 0 0 -0.1568 3.9710 7.5281 H 0 0 0 0 0 0 -1.8854 3.7789 7.8177 H 0 0 0 0 0 0 -1.4265 5.8166 9.0345 H 0 0 0 0 0 0 0.1223 5.1996 9.6047 H 0 0 0 0 0 0 -2.6470 4.3823 10.5086 H 0 0 0 0 0 0 -1.2329 4.6700 11.5120 H 0 0 0 0 0 0 -2.1118 2.1460 10.6001 H 0 0 0 0 0 0 -0.4716 2.4521 11.1576 H 0 0 0 0 0 0 -2.6007 1.8954 4.9118 H 0 0 0 0 0 0 -0.6745 2.5631 9.0595 N 0 3 0 0 0 0 0.3263 2.4826 9.1805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 30 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 47 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03980420 > 23.3901 > 5.05734e-05 > 1 > ZINC03980420-3093 $$$$ ZINC03980421 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -7.2649 -0.8081 9.8365 C 0 0 0 0 0 0 -6.8317 0.2737 8.8369 C 0 0 0 0 0 0 -8.0305 0.8253 8.0451 C 0 0 0 0 0 0 -7.5877 1.8746 7.0109 C 0 0 0 0 0 0 -5.3689 0.8165 6.8271 C 0 0 0 0 0 0 -5.7650 -0.2525 7.8603 C 0 0 0 0 0 0 -6.2381 2.2159 4.9595 C 0 0 0 0 0 0 -5.5753 1.4660 3.7972 C 0 0 0 0 0 0 -4.2798 2.0099 3.2993 C 0 0 0 0 0 0 -3.6750 1.2967 2.1410 C 0 0 0 0 0 0 -2.4630 1.7431 1.5730 C 0 0 0 0 0 0 -1.8878 1.0725 0.4763 C 0 0 0 0 0 0 -2.5446 -0.0651 -0.0546 C 0 0 0 0 0 0 -3.7539 -0.5186 0.5069 C 0 0 0 0 0 0 -4.3207 0.1583 1.6037 C 0 0 0 0 0 0 -5.4753 -0.2738 2.1470 N 0 0 0 0 0 0 -6.0980 0.3564 3.2121 C 0 0 0 0 0 0 -7.3694 -0.2296 3.6480 C 0 0 0 0 0 0 -7.3599 -1.4735 4.3111 C 0 0 0 0 0 0 -8.5649 -2.0154 4.7979 C 0 0 0 0 0 0 -9.7762 -1.3213 4.6099 C 0 0 0 0 0 0 -9.7868 -0.0906 3.9244 C 0 0 0 0 0 0 -8.5836 0.4558 3.4379 C 0 0 0 0 0 0 -0.7050 1.5824 -0.0084 O 0 0 0 0 0 0 -0.1034 0.9445 -1.1263 C 0 0 0 0 0 0 -3.7363 2.9725 3.8417 O 0 0 0 0 0 0 -7.7150 -1.6665 9.3361 H 0 0 0 0 0 0 -6.4165 -1.1736 10.4172 H 0 0 0 0 0 0 -7.9969 -0.4207 10.5469 H 0 0 0 0 0 0 -6.3948 1.0932 9.4118 H 0 0 0 0 0 0 -8.7546 1.2704 8.7304 H 0 0 0 0 0 0 -8.5542 0.0093 7.5427 H 0 0 0 0 0 0 -7.1887 2.7576 7.5142 H 0 0 0 0 0 0 -8.4600 2.2018 6.4421 H 0 0 0 0 0 0 -4.6451 0.3865 6.1330 H 0 0 0 0 0 0 -4.8677 1.6511 7.3216 H 0 0 0 0 0 0 -4.8796 -0.5704 8.4145 H 0 0 0 0 0 0 -6.1351 -1.1430 7.3483 H 0 0 0 0 0 0 -5.6363 3.0468 5.3314 H 0 0 0 0 0 0 -7.1481 2.6692 4.5646 H 0 0 0 0 0 0 -1.9613 2.6122 1.9759 H 0 0 0 0 0 0 -2.1392 -0.6085 -0.8947 H 0 0 0 0 0 0 -4.2348 -1.3887 0.0838 H 0 0 0 0 0 0 -6.4340 -2.0161 4.4483 H 0 0 0 0 0 0 -8.5664 -2.9729 5.3015 H 0 0 0 0 0 0 -10.7037 -1.7470 4.9694 H 0 0 0 0 0 0 -10.7239 0.4234 3.7572 H 0 0 0 0 0 0 -8.6018 1.3921 2.8967 H 0 0 0 0 0 0 0.1634 -0.0888 -0.9005 H 0 0 0 0 0 0 0.8142 1.4707 -1.3898 H 0 0 0 0 0 0 -0.7576 0.9673 -1.9989 H 0 0 0 0 0 0 -5.9341 -1.0626 1.7034 H 0 0 0 0 0 0 -6.5654 1.3096 6.0931 N 0 3 0 0 0 0 -7.0023 0.4987 5.6690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 53 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 17 2 0 0 0 9 10 1 0 0 0 9 26 2 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 52 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03980421 > 35.2672 > 4.60135e-05 > 1 > ZINC03980421-3094 $$$$ ZINC03980421 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.6251 -0.7216 10.0410 C 0 0 0 0 0 0 -6.4731 0.3302 8.9330 C 0 0 0 0 0 0 -7.8138 0.6150 8.2341 C 0 0 0 0 0 0 -7.6485 1.6383 7.0971 C 0 0 0 0 0 0 -5.3104 0.9373 6.7520 C 0 0 0 0 0 0 -5.4282 -0.0955 7.8870 C 0 0 0 0 0 0 -6.5534 2.0740 4.9268 C 0 0 0 0 0 0 -5.7969 1.4328 3.7622 C 0 0 0 0 0 0 -4.5094 1.8755 3.3942 C 0 0 0 0 0 0 -3.8569 1.2635 2.3021 C 0 0 0 0 0 0 -2.5667 1.6690 1.8918 C 0 0 0 0 0 0 -1.9280 1.0501 0.8022 C 0 0 0 0 0 0 -2.5938 0.0067 0.1171 C 0 0 0 0 0 0 -3.8760 -0.4018 0.5296 C 0 0 0 0 0 0 -4.5225 0.2122 1.6158 C 0 0 0 0 0 0 -5.7419 -0.2172 1.9918 N 0 0 0 0 0 0 -6.3712 0.3783 3.0160 C 0 0 0 0 0 0 -7.6693 -0.2099 3.3790 C 0 0 0 0 0 0 -7.7177 -1.4381 4.0734 C 0 0 0 0 0 0 -8.9495 -1.9805 4.4884 C 0 0 0 0 0 0 -10.1477 -1.2990 4.2043 C 0 0 0 0 0 0 -10.1129 -0.0836 3.4951 C 0 0 0 0 0 0 -8.8785 0.4549 3.0821 C 0 0 0 0 0 0 -0.6756 1.5174 0.4811 O 0 0 0 0 0 0 -0.0031 0.9348 -0.6273 C 0 0 0 0 0 0 -3.9102 2.8679 4.1209 O 0 0 0 0 0 0 -6.9680 -1.6796 9.6477 H 0 0 0 0 0 0 -5.6778 -0.8970 10.5534 H 0 0 0 0 0 0 -7.3438 -0.4003 10.7965 H 0 0 0 0 0 0 -6.1291 1.2534 9.4045 H 0 0 0 0 0 0 -8.5379 0.9896 8.9603 H 0 0 0 0 0 0 -8.2354 -0.3122 7.8406 H 0 0 0 0 0 0 -7.3608 2.6097 7.5043 H 0 0 0 0 0 0 -8.6108 1.7767 6.6005 H 0 0 0 0 0 0 -4.5935 0.5707 6.0159 H 0 0 0 0 0 0 -4.9061 1.8760 7.1360 H 0 0 0 0 0 0 -4.4552 -0.2231 8.3656 H 0 0 0 0 0 0 -5.6895 -1.0716 7.4738 H 0 0 0 0 0 0 -6.1103 3.0286 5.2144 H 0 0 0 0 0 0 -7.5562 2.3252 4.5800 H 0 0 0 0 0 0 -2.0314 2.4588 2.3931 H 0 0 0 0 0 0 -2.1418 -0.4967 -0.7248 H 0 0 0 0 0 0 -4.3781 -1.2007 0.0046 H 0 0 0 0 0 0 -6.8014 -1.9776 4.2707 H 0 0 0 0 0 0 -8.9802 -2.9306 5.0047 H 0 0 0 0 0 0 -11.0966 -1.7224 4.5058 H 0 0 0 0 0 0 -11.0362 0.4251 3.2527 H 0 0 0 0 0 0 -8.8598 1.3807 2.5238 H 0 0 0 0 0 0 0.1795 -0.1290 -0.4696 H 0 0 0 0 0 0 0.9652 1.4186 -0.7557 H 0 0 0 0 0 0 -0.5643 1.0725 -1.5527 H 0 0 0 0 0 0 -3.1096 3.1860 3.7234 H 0 0 0 0 0 0 -6.6321 1.1830 6.1131 N 0 3 0 0 0 0 -6.9654 0.2909 5.7737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 53 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 53 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03980421 > 13.8744 > 7.85338e-05 > 1 > ZINC03980421-3095 $$$$ ZINC03980424 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.9103 11.2782 -0.7428 C 0 0 0 0 0 0 -5.0264 10.1712 -0.8542 O 0 0 0 0 0 0 -5.4538 8.9463 -0.3952 C 0 0 0 0 0 0 -6.7164 8.7131 0.2043 C 0 0 0 0 0 0 -7.0699 7.4239 0.6481 C 0 0 0 0 0 0 -6.1676 6.3538 0.4973 C 0 0 0 0 0 0 -4.9054 6.5753 -0.1018 C 0 0 0 0 0 0 -4.5578 7.8696 -0.5417 C 0 0 0 0 0 0 -3.9594 5.4389 -0.2530 C 0 0 0 0 0 0 -4.4502 4.1067 0.1922 C 0 0 0 0 0 0 -5.6726 4.0125 0.7737 C 0 0 0 0 0 0 -6.4957 5.1187 0.9241 N 0 0 0 0 0 0 -6.2366 2.7392 1.2293 C 0 0 0 0 0 0 -6.6650 1.7763 0.2923 C 0 0 0 0 0 0 -7.2079 0.5568 0.7417 C 0 0 0 0 0 0 -7.3314 0.3063 2.1226 C 0 0 0 0 0 0 -6.9214 1.2781 3.0565 C 0 0 0 0 0 0 -6.3784 2.4990 2.6108 C 0 0 0 0 0 0 -3.4915 2.9310 -0.0357 C 0 0 0 0 0 0 -1.1236 2.2159 0.0623 C 0 0 0 0 0 0 0.2870 2.8127 0.2016 C 0 0 0 0 0 0 1.0110 2.4866 1.5193 C 0 0 0 0 0 0 0.1486 2.5081 2.7926 C 0 0 0 0 0 0 -0.9608 3.5711 2.8086 C 0 0 0 0 0 0 -2.2518 3.1154 2.1024 C 0 0 0 0 0 0 -2.8015 5.5707 -0.6625 O 0 0 0 0 0 0 -6.8316 11.1116 -1.3026 H 0 0 0 0 0 0 -6.1532 11.4919 0.2989 H 0 0 0 0 0 0 -5.4302 12.1650 -1.1567 H 0 0 0 0 0 0 -7.4334 9.5094 0.3360 H 0 0 0 0 0 0 -8.0382 7.2717 1.1029 H 0 0 0 0 0 0 -3.5955 8.0495 -1.0004 H 0 0 0 0 0 0 -6.5928 1.9701 -0.7686 H 0 0 0 0 0 0 -7.5435 -0.1838 0.0289 H 0 0 0 0 0 0 -7.7574 -0.6266 2.4659 H 0 0 0 0 0 0 -7.0357 1.0886 4.1149 H 0 0 0 0 0 0 -6.0788 3.2469 3.3314 H 0 0 0 0 0 0 -3.3718 2.8437 -1.1171 H 0 0 0 0 0 0 -3.9166 1.9846 0.2979 H 0 0 0 0 0 0 -1.3004 2.0818 -1.0063 H 0 0 0 0 0 0 -1.1880 1.2190 0.5026 H 0 0 0 0 0 0 0.2539 3.8935 0.0515 H 0 0 0 0 0 0 0.9107 2.4382 -0.6126 H 0 0 0 0 0 0 1.4836 1.5054 1.4424 H 0 0 0 0 0 0 1.8380 3.1900 1.6350 H 0 0 0 0 0 0 -0.2839 1.5211 2.9652 H 0 0 0 0 0 0 0.8131 2.6737 3.6432 H 0 0 0 0 0 0 -0.6009 4.5257 2.4208 H 0 0 0 0 0 0 -1.2117 3.7621 3.8538 H 0 0 0 0 0 0 -3.0464 3.7923 2.4194 H 0 0 0 0 0 0 -2.5509 2.1256 2.4527 H 0 0 0 0 0 0 -7.4233 4.9832 1.3125 H 0 0 0 0 0 0 -2.1632 3.1265 0.6153 N 0 3 0 0 0 0 -1.8824 4.0616 0.3329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 26 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 52 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03980424 > 40.3638 > 5.70641e-05 > 1 > ZINC03980424-3096 $$$$ ZINC03980424 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.8250 11.1962 -0.7475 C 0 0 0 0 0 0 -4.9620 10.0734 -0.8713 O 0 0 0 0 0 0 -5.4169 8.8518 -0.4346 C 0 0 0 0 0 0 -6.6851 8.6318 0.1526 C 0 0 0 0 0 0 -7.0528 7.3396 0.5723 C 0 0 0 0 0 0 -6.1831 6.2469 0.4165 C 0 0 0 0 0 0 -4.9117 6.4661 -0.1781 C 0 0 0 0 0 0 -4.5391 7.7645 -0.5935 C 0 0 0 0 0 0 -4.0422 5.3659 -0.3280 C 0 0 0 0 0 0 -4.4551 4.0916 0.1121 C 0 0 0 0 0 0 -5.7445 3.9737 0.6855 C 0 0 0 0 0 0 -6.5627 5.0281 0.8409 N 0 0 0 0 0 0 -6.2891 2.7016 1.1837 C 0 0 0 0 0 0 -6.6999 1.6921 0.2858 C 0 0 0 0 0 0 -7.1946 0.4630 0.7648 C 0 0 0 0 0 0 -7.2883 0.2353 2.1506 C 0 0 0 0 0 0 -6.8955 1.2400 3.0548 C 0 0 0 0 0 0 -6.4013 2.4673 2.5710 C 0 0 0 0 0 0 -3.5276 2.8865 -0.0463 C 0 0 0 0 0 0 -1.1609 2.1819 0.0805 C 0 0 0 0 0 0 0.2505 2.7852 0.1800 C 0 0 0 0 0 0 0.9782 2.5354 1.5122 C 0 0 0 0 0 0 0.1208 2.6417 2.7845 C 0 0 0 0 0 0 -0.9849 3.7076 2.7357 C 0 0 0 0 0 0 -2.2809 3.2120 2.0658 C 0 0 0 0 0 0 -2.7855 5.5089 -0.8586 O 0 0 0 0 0 0 -6.7458 11.0572 -1.3157 H 0 0 0 0 0 0 -6.0706 11.3982 0.2960 H 0 0 0 0 0 0 -5.3250 12.0800 -1.1440 H 0 0 0 0 0 0 -7.3915 9.4365 0.2941 H 0 0 0 0 0 0 -8.0210 7.1771 1.0224 H 0 0 0 0 0 0 -3.5798 7.9688 -1.0401 H 0 0 0 0 0 0 -6.6483 1.8670 -0.7793 H 0 0 0 0 0 0 -7.5171 -0.3011 0.0710 H 0 0 0 0 0 0 -7.6797 -0.7027 2.5202 H 0 0 0 0 0 0 -6.9887 1.0733 4.1191 H 0 0 0 0 0 0 -6.1202 3.2435 3.2684 H 0 0 0 0 0 0 -3.4176 2.7291 -1.1206 H 0 0 0 0 0 0 -3.9545 1.9670 0.3540 H 0 0 0 0 0 0 -1.3420 1.9845 -0.9775 H 0 0 0 0 0 0 -1.2242 1.2133 0.5799 H 0 0 0 0 0 0 0.2170 3.8553 -0.0320 H 0 0 0 0 0 0 0.8715 2.3632 -0.6129 H 0 0 0 0 0 0 1.4436 1.5479 1.4943 H 0 0 0 0 0 0 1.8104 3.2387 1.5817 H 0 0 0 0 0 0 -0.3149 1.6696 3.0216 H 0 0 0 0 0 0 0.7887 2.8589 3.6207 H 0 0 0 0 0 0 -0.6241 4.6339 2.2854 H 0 0 0 0 0 0 -1.2314 3.9671 3.7672 H 0 0 0 0 0 0 -3.0710 3.9137 2.3367 H 0 0 0 0 0 0 -2.5842 2.2501 2.4834 H 0 0 0 0 0 0 -2.6824 6.3520 -1.2871 H 0 0 0 0 0 0 -2.2006 3.1216 0.5814 N 0 3 0 0 0 0 -1.9483 4.0414 0.2314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 32 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 53 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03980424 > 18.0799 > 5.52176e-05 > 1 > ZINC03980424-3097 $$$$ ZINC03980661 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.9372 12.0069 1.5395 C 0 0 0 0 0 0 3.6221 11.3996 2.1096 C 0 0 0 0 0 0 4.6272 10.6261 -0.0270 C 0 0 0 0 0 0 3.8211 9.3448 -0.1339 C 0 0 0 0 0 0 2.4371 9.3928 -0.4040 C 0 0 0 0 0 0 1.6898 8.2021 -0.4789 C 0 0 0 0 0 0 2.3096 6.9496 -0.2963 C 0 0 0 0 0 0 3.6987 6.9043 -0.0357 C 0 0 0 0 0 0 4.4497 8.0936 0.0428 C 0 0 0 0 0 0 1.5360 5.8496 -0.3667 N 0 0 0 0 0 0 1.8961 4.5086 -0.2821 C 0 0 0 0 0 0 1.0384 3.4729 -0.1184 C 0 0 0 0 0 0 1.2742 2.0123 -0.0271 C 0 0 0 0 0 0 2.4190 1.1698 -0.0994 C 0 0 0 0 0 0 3.7324 1.6379 -0.3263 C 0 0 0 0 0 0 4.7945 0.7186 -0.3764 C 0 0 0 0 0 0 4.5141 -0.6440 -0.2010 C 0 0 0 0 0 0 3.2718 -1.1085 0.0109 N 0 0 0 0 0 0 2.2421 -0.2408 0.0587 C 0 0 0 0 0 0 0.9471 -0.7635 0.2720 C 0 0 0 0 0 0 -0.1858 0.0672 0.3304 C 0 0 0 0 0 0 0.0200 1.4439 0.1769 C 0 0 0 0 0 0 -0.9478 2.4427 0.1976 N 0 0 0 0 0 0 -0.4131 3.6525 0.0229 C 0 0 0 0 0 0 -1.0624 4.6990 -0.0062 O 0 0 0 0 0 0 5.6651 12.9509 1.0635 H 0 0 0 0 0 0 6.1438 12.2078 2.5922 H 0 0 0 0 0 0 6.8672 11.6568 1.0881 H 0 0 0 0 0 0 2.8868 10.5937 2.1207 H 0 0 0 0 0 0 3.8372 11.6449 3.1509 H 0 0 0 0 0 0 3.1591 12.2733 1.6476 H 0 0 0 0 0 0 5.5799 10.4644 -0.5355 H 0 0 0 0 0 0 4.1274 11.4366 -0.5616 H 0 0 0 0 0 0 1.9301 10.3349 -0.5583 H 0 0 0 0 0 0 0.6293 8.2542 -0.6852 H 0 0 0 0 0 0 4.2070 5.9641 0.1137 H 0 0 0 0 0 0 5.5109 8.0230 0.2344 H 0 0 0 0 0 0 0.5291 6.0047 -0.3893 H 0 0 0 0 0 0 2.9488 4.3546 -0.3902 H 0 0 0 0 0 0 3.9625 2.6734 -0.4735 H 0 0 0 0 0 0 5.8102 1.0439 -0.5516 H 0 0 0 0 0 0 5.3047 -1.3799 -0.2345 H 0 0 0 0 0 0 0.8375 -1.8314 0.3862 H 0 0 0 0 0 0 -1.1710 -0.3478 0.4884 H 0 0 0 0 0 0 -1.9329 2.2699 0.3194 H 0 0 0 0 0 0 4.8591 10.9999 1.3918 N 0 3 0 0 0 0 5.1860 10.1551 1.8423 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 46 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 46 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 24 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03980661 > 32.89 > 5.35181e-05 > 1 > ZINC03980661-3098 $$$$ ZINC03980709 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 2.3731 3.6732 -5.2518 C 0 0 0 0 0 0 0.9362 3.8765 -5.7699 C 0 0 0 0 0 0 0.4620 1.6639 -6.8438 C 0 0 0 0 0 0 0.1574 2.1706 -8.2637 C 0 0 0 0 0 0 -0.0473 1.9786 -4.4473 C 0 0 0 0 0 0 -0.6751 2.8878 -3.3718 C 0 0 0 0 0 0 -0.8335 2.1764 -2.1008 N 0 0 0 0 0 0 0.1180 2.0977 -1.1635 C 0 0 0 0 0 0 1.2614 2.5321 -1.2904 O 0 0 0 0 0 0 -0.3742 1.3445 0.0676 C 0 0 1 0 0 0 0.2412 0.4573 0.2197 H 0 0 0 0 0 0 -0.4255 2.2020 1.3592 C 0 0 2 0 0 0 -1.0911 1.3499 2.4470 C 0 0 0 0 0 0 -0.4796 0.9611 3.6451 C 0 0 0 0 0 0 -1.3203 0.1717 4.4704 C 0 0 0 0 0 0 -2.6504 -0.1845 4.1087 C 0 0 0 0 0 0 -3.2546 0.2181 2.8906 C 0 0 0 0 0 0 -2.4117 0.9963 2.0880 C 0 0 0 0 0 0 -2.7899 1.5688 0.7163 C 0 0 2 0 0 0 -1.8143 0.9584 -0.3238 C 0 0 1 0 0 0 -1.9303 -0.1248 -0.3697 H 0 0 0 0 0 0 -1.9501 1.5422 -1.7260 C 0 0 0 0 0 0 -2.9456 1.4010 -2.4334 O 0 0 0 0 0 0 -2.6155 3.0938 0.7777 C 0 0 0 0 0 0 -1.2975 3.4467 1.1360 C 0 0 0 0 0 0 -0.8497 4.7680 1.2543 C 0 0 0 0 0 0 -1.8578 5.7260 0.9776 C 0 0 0 0 0 0 -3.1878 5.3698 0.6156 C 0 0 0 0 0 0 -3.6230 4.0253 0.4997 C 0 0 0 0 0 0 2.9308 4.6090 -5.3145 H 0 0 0 0 0 0 2.3993 3.3690 -4.2045 H 0 0 0 0 0 0 2.9279 2.9379 -5.8344 H 0 0 0 0 0 0 0.9763 4.3064 -6.7704 H 0 0 0 0 0 0 0.4473 4.6452 -5.1706 H 0 0 0 0 0 0 1.5105 1.3742 -6.7605 H 0 0 0 0 0 0 -0.1106 0.7452 -6.7031 H 0 0 0 0 0 0 0.3262 1.3756 -8.9921 H 0 0 0 0 0 0 -0.8816 2.4853 -8.3709 H 0 0 0 0 0 0 0.7983 3.0007 -8.5616 H 0 0 0 0 0 0 0.9198 1.5993 -4.1120 H 0 0 0 0 0 0 -0.6895 1.1026 -4.5593 H 0 0 0 0 0 0 -1.6444 3.2648 -3.7052 H 0 0 0 0 0 0 -0.0605 3.7704 -3.1868 H 0 0 0 0 0 0 0.5778 2.4956 1.6727 H 0 0 0 0 0 0 0.5281 1.2366 3.9214 H 0 0 0 0 0 0 -0.9356 -0.1715 5.4203 H 0 0 0 0 0 0 -3.2277 -0.7853 4.7970 H 0 0 0 0 0 0 -4.2660 -0.0470 2.6179 H 0 0 0 0 0 0 -3.8243 1.3168 0.4757 H 0 0 0 0 0 0 0.1591 5.0350 1.5362 H 0 0 0 0 0 0 -1.6078 6.7746 1.0554 H 0 0 0 0 0 0 -3.9013 6.1604 0.4311 H 0 0 0 0 0 0 -4.6338 3.7515 0.2318 H 0 0 0 0 0 0 0.0962 2.6390 -5.7765 N 0 3 0 0 0 0 -0.8385 2.9452 -6.0142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 54 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03980709 > 10_S_8_20_12_11 > 12_ANS_10_13_25_44 > 19_ANS_18_20_24_49 > 20_R_22_10_19_21 > 58.2534 > 6.98952e-05 > 1 > 10_S_8_20_12_11 > 12_ANS_10_13_25_44 > 19_ANS_18_20_24_49 > 20_R_22_10_19_21 > 10_S_8_20_12_11 > 12_ANS_10_13_25_44 > 19_ANS_18_20_24_49 > 20_R_22_10_19_21 > ZINC03980709-3099 $$$$ ZINC03980710 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -6.4734 5.8284 4.9536 C 0 0 0 0 0 0 -6.5063 4.7100 6.0129 C 0 0 0 0 0 0 -8.4798 3.3640 5.2571 C 0 0 0 0 0 0 -9.3250 3.4898 6.5359 C 0 0 0 0 0 0 -6.2384 2.8261 4.3700 C 0 0 0 0 0 0 -4.7450 2.5954 4.6832 C 0 0 0 0 0 0 -4.0576 1.9835 3.5459 N 0 0 0 0 0 0 -3.9662 0.6508 3.3341 C 0 0 0 0 0 0 -4.5590 -0.2333 3.9465 O 0 0 0 0 0 0 -2.9199 0.4593 2.2612 C 0 0 1 0 0 0 -2.0221 0.5792 2.8788 H 0 0 0 0 0 0 -2.6155 -0.6855 1.2619 C 0 0 2 0 0 0 -1.1210 -0.4368 0.9868 C 0 0 0 0 0 0 -0.0957 -1.3543 1.2443 C 0 0 0 0 0 0 1.1971 -0.8303 0.9908 C 0 0 0 0 0 0 1.4217 0.4968 0.5266 C 0 0 0 0 0 0 0.3731 1.4157 0.2674 C 0 0 0 0 0 0 -0.8993 0.8893 0.5196 C 0 0 0 0 0 0 -2.2258 1.6381 0.2385 C 0 0 2 0 0 0 -3.2058 1.6725 1.4380 C 0 0 2 0 0 0 -4.2134 1.6503 1.0065 H 0 0 0 0 0 0 -3.4679 2.6719 2.5408 C 0 0 0 0 0 0 -3.3416 3.8903 2.4557 O 0 0 0 0 0 0 -2.9915 0.7191 -0.7319 C 0 0 0 0 0 0 -3.2985 -0.5291 -0.1202 C 0 0 0 0 0 0 -4.0644 -1.5238 -0.7395 C 0 0 0 0 0 0 -4.5064 -1.1644 -2.0383 C 0 0 0 0 0 0 -4.1957 0.0837 -2.6489 C 0 0 0 0 0 0 -3.4214 1.0865 -2.0123 C 0 0 0 0 0 0 -6.1296 6.7613 5.4033 H 0 0 0 0 0 0 -5.7853 5.6087 4.1363 H 0 0 0 0 0 0 -7.4561 6.0300 4.5273 H 0 0 0 0 0 0 -7.1045 5.0411 6.8616 H 0 0 0 0 0 0 -5.5058 4.5829 6.4275 H 0 0 0 0 0 0 -8.7634 4.1333 4.5374 H 0 0 0 0 0 0 -8.7442 2.4124 4.7919 H 0 0 0 0 0 0 -9.0490 2.7443 7.2830 H 0 0 0 0 0 0 -9.2521 4.4763 6.9939 H 0 0 0 0 0 0 -10.3808 3.3351 6.3067 H 0 0 0 0 0 0 -6.3504 3.4626 3.4903 H 0 0 0 0 0 0 -6.6765 1.8631 4.0989 H 0 0 0 0 0 0 -4.6304 1.9540 5.5596 H 0 0 0 0 0 0 -4.2374 3.5316 4.9213 H 0 0 0 0 0 0 -2.7824 -1.6725 1.6959 H 0 0 0 0 0 0 -0.2662 -2.3577 1.6074 H 0 0 0 0 0 0 2.0533 -1.4686 1.1574 H 0 0 0 0 0 0 2.4397 0.8145 0.3512 H 0 0 0 0 0 0 0.5439 2.4140 -0.1094 H 0 0 0 0 0 0 -2.0592 2.6262 -0.1930 H 0 0 0 0 0 0 -4.2783 -2.4820 -0.2878 H 0 0 0 0 0 0 -5.0951 -1.8777 -2.5975 H 0 0 0 0 0 0 -4.5660 0.2748 -3.6462 H 0 0 0 0 0 0 -3.1940 2.0384 -2.4706 H 0 0 0 0 0 0 -7.0106 3.3940 5.5124 N 0 3 0 0 0 0 -6.8677 2.7402 6.2715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 54 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03980710 > 10_S_8_20_12_11 > 12_ANS_10_13_25_44 > 19_ANS_18_20_24_49 > 20_S_22_10_19_21 > 106.523 > 5.89073e-05 > 1 > 10_S_8_20_12_11 > 12_ANS_10_13_25_44 > 19_ANS_18_20_24_49 > 20_S_22_10_19_21 > 10_S_8_20_12_11 > 12_ANS_10_13_25_44 > 19_ANS_18_20_24_49 > 20_S_22_10_19_21 > ZINC03980710-3100 $$$$ ZINC03980711 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -2.1664 1.0330 1.0132 C 0 0 0 0 0 0 -0.9062 1.7590 1.5224 C 0 0 0 0 0 0 -1.1585 1.5233 4.0032 C 0 0 0 0 0 0 -1.1702 3.0191 4.3611 C 0 0 0 0 0 0 0.0291 -0.2332 2.7364 C 0 0 0 0 0 0 1.0831 -0.5604 1.6575 C 0 0 0 0 0 0 1.4300 -1.9816 1.6748 N 0 0 0 0 0 0 2.4639 -2.5178 2.3639 C 0 0 0 0 0 0 3.3137 -1.9120 3.0104 O 0 0 0 0 0 0 2.2364 -4.0119 2.3765 C 0 0 2 0 0 0 1.5029 -4.0500 3.1904 H 0 0 0 0 0 0 3.1682 -5.2324 2.5826 C 0 0 2 0 0 0 3.7081 -5.8516 1.2693 C 0 0 0 0 0 0 5.0603 -6.1111 1.0163 C 0 0 0 0 0 0 5.2842 -6.7589 -0.2253 C 0 0 0 0 0 0 4.2345 -7.1124 -1.1198 C 0 0 0 0 0 0 2.8678 -6.8430 -0.8558 C 0 0 0 0 0 0 2.6608 -6.2035 0.3720 C 0 0 0 0 0 0 1.2999 -5.6929 0.8807 C 0 0 2 0 0 0 1.5983 -4.1802 1.0365 C 0 0 1 0 0 0 2.2762 -3.9115 0.2178 H 0 0 0 0 0 0 0.7296 -2.9443 1.0322 C 0 0 0 0 0 0 -0.3618 -2.8167 0.4833 O 0 0 0 0 0 0 1.0761 -6.4437 2.2177 C 0 0 0 0 0 0 2.1655 -6.2720 3.1177 C 0 0 0 0 0 0 2.2550 -6.9039 4.3634 C 0 0 0 0 0 0 1.1457 -7.7412 4.6440 C 0 0 0 0 0 0 0.0534 -7.9124 3.7470 C 0 0 0 0 0 0 -0.0236 -7.2673 2.4863 C 0 0 0 0 0 0 -2.9834 1.0571 1.7343 H 0 0 0 0 0 0 -1.9719 -0.0085 0.7533 H 0 0 0 0 0 0 -2.5355 1.5131 0.1054 H 0 0 0 0 0 0 -0.1422 1.7333 0.7449 H 0 0 0 0 0 0 -1.1294 2.8192 1.6394 H 0 0 0 0 0 0 -2.1780 1.1520 3.8894 H 0 0 0 0 0 0 -0.7453 0.9926 4.8631 H 0 0 0 0 0 0 -1.7088 3.6230 3.6306 H 0 0 0 0 0 0 -1.6728 3.1739 5.3175 H 0 0 0 0 0 0 -0.1620 3.4230 4.4623 H 0 0 0 0 0 0 0.4407 -0.5272 3.7042 H 0 0 0 0 0 0 -0.8659 -0.8425 2.5965 H 0 0 0 0 0 0 0.7172 -0.3219 0.6575 H 0 0 0 0 0 0 1.9844 0.0385 1.8043 H 0 0 0 0 0 0 3.9628 -5.0342 3.3034 H 0 0 0 0 0 0 5.8560 -5.8652 1.7048 H 0 0 0 0 0 0 6.2995 -7.0071 -0.5006 H 0 0 0 0 0 0 4.4922 -7.6095 -2.0442 H 0 0 0 0 0 0 2.0717 -7.0994 -1.5401 H 0 0 0 0 0 0 0.5054 -5.8886 0.1591 H 0 0 0 0 0 0 3.0803 -6.7662 5.0473 H 0 0 0 0 0 0 1.1298 -8.2777 5.5822 H 0 0 0 0 0 0 -0.7481 -8.5781 4.0343 H 0 0 0 0 0 0 -0.8394 -7.4203 1.7944 H 0 0 0 0 0 0 -0.3429 1.2099 2.7944 N 0 3 0 0 0 0 0.5316 1.6982 2.9388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 54 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03980711 > 10_R_8_20_12_11 > 12_ANS_10_13_25_44 > 19_ANS_18_20_24_49 > 20_R_22_10_19_21 > 106.533 > 8.9775e-05 > 1 > 10_R_8_20_12_11 > 12_ANS_10_13_25_44 > 19_ANS_18_20_24_49 > 20_R_22_10_19_21 > 10_R_8_20_12_11 > 12_ANS_10_13_25_44 > 19_ANS_18_20_24_49 > 20_R_22_10_19_21 > ZINC03980711-3101 $$$$ ZINC03980712 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 2.3729 3.6734 -5.2518 C 0 0 0 0 0 0 0.9360 3.8766 -5.7699 C 0 0 0 0 0 0 0.4621 1.6639 -6.8438 C 0 0 0 0 0 0 0.1575 2.1705 -8.2637 C 0 0 0 0 0 0 -0.0473 1.9786 -4.4473 C 0 0 0 0 0 0 -0.6752 2.8877 -3.3718 C 0 0 0 0 0 0 -0.8336 2.1763 -2.1008 N 0 0 0 0 0 0 -1.9502 1.5421 -1.7260 C 0 0 0 0 0 0 -2.9456 1.4007 -2.4335 O 0 0 0 0 0 0 -1.8143 0.9583 -0.3238 C 0 0 2 0 0 0 -1.9304 -0.1249 -0.3696 H 0 0 0 0 0 0 -2.7899 1.5688 0.7163 C 0 0 2 0 0 0 -2.6153 3.0938 0.7774 C 0 0 0 0 0 0 -3.6229 4.0254 0.4996 C 0 0 0 0 0 0 -3.1876 5.3699 0.6157 C 0 0 0 0 0 0 -1.8576 5.7260 0.9776 C 0 0 0 0 0 0 -0.8496 4.7679 1.2544 C 0 0 0 0 0 0 -1.2975 3.4467 1.1363 C 0 0 0 0 0 0 -0.4255 2.2019 1.3592 C 0 0 2 0 0 0 -0.3742 1.3445 0.0676 C 0 0 2 0 0 0 0.2412 0.4574 0.2196 H 0 0 0 0 0 0 0.1179 2.0977 -1.1636 C 0 0 0 0 0 0 1.2613 2.5322 -1.2904 O 0 0 0 0 0 0 -1.0911 1.3499 2.4471 C 0 0 0 0 0 0 -2.4117 0.9963 2.0880 C 0 0 0 0 0 0 -3.2547 0.2182 2.8906 C 0 0 0 0 0 0 -2.6504 -0.1844 4.1087 C 0 0 0 0 0 0 -1.3203 0.1716 4.4703 C 0 0 0 0 0 0 -0.4796 0.9610 3.6451 C 0 0 0 0 0 0 2.9305 4.6092 -5.3145 H 0 0 0 0 0 0 2.3992 3.3693 -4.2045 H 0 0 0 0 0 0 2.9279 2.9381 -5.8343 H 0 0 0 0 0 0 0.9762 4.3064 -6.7705 H 0 0 0 0 0 0 0.4471 4.6452 -5.1707 H 0 0 0 0 0 0 1.5106 1.3742 -6.7604 H 0 0 0 0 0 0 -0.1104 0.7451 -6.7031 H 0 0 0 0 0 0 0.3264 1.3755 -8.9921 H 0 0 0 0 0 0 -0.8815 2.4851 -8.3709 H 0 0 0 0 0 0 0.7983 3.0006 -8.5616 H 0 0 0 0 0 0 0.9198 1.5994 -4.1120 H 0 0 0 0 0 0 -0.6894 1.1025 -4.5593 H 0 0 0 0 0 0 -1.6445 3.2647 -3.7053 H 0 0 0 0 0 0 -0.0607 3.7704 -3.1869 H 0 0 0 0 0 0 -3.8242 1.3169 0.4757 H 0 0 0 0 0 0 -4.6337 3.7516 0.2318 H 0 0 0 0 0 0 -3.9012 6.1605 0.4312 H 0 0 0 0 0 0 -1.6076 6.7746 1.0555 H 0 0 0 0 0 0 0.1592 5.0349 1.5363 H 0 0 0 0 0 0 0.5779 2.4955 1.6727 H 0 0 0 0 0 0 -4.2661 -0.0468 2.6179 H 0 0 0 0 0 0 -3.2278 -0.7852 4.7971 H 0 0 0 0 0 0 -0.9356 -0.1717 5.4202 H 0 0 0 0 0 0 0.5281 1.2365 3.9214 H 0 0 0 0 0 0 0.0962 2.6390 -5.7765 N 0 3 0 0 0 0 -0.8385 2.9451 -6.0142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 54 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03980712 > 10_R_8_20_12_11 > 12_ANS_10_13_25_44 > 19_ANS_18_20_24_49 > 20_S_22_10_19_21 > 58.2534 > 7.37945e-05 > 1 > 10_R_8_20_12_11 > 12_ANS_10_13_25_44 > 19_ANS_18_20_24_49 > 20_S_22_10_19_21 > 10_R_8_20_12_11 > 12_ANS_10_13_25_44 > 19_ANS_18_20_24_49 > 20_S_22_10_19_21 > ZINC03980712-3102 $$$$ ZINC03980759 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -8.7332 1.4425 -4.6497 C 0 0 0 0 0 0 -7.3734 1.7804 -4.4127 O 0 0 0 0 0 0 -6.4095 0.8347 -4.6831 C 0 0 0 0 0 0 -5.0719 1.2489 -4.5483 C 0 0 0 0 0 0 -4.0080 0.3510 -4.7794 C 0 0 0 0 0 0 -4.2945 -0.9652 -5.1928 C 0 0 0 0 0 0 -5.6230 -1.4061 -5.3364 C 0 0 0 0 0 0 -6.6814 -0.5007 -5.0728 C 0 0 0 0 0 0 -5.7968 -2.7161 -5.7240 O 0 0 0 0 0 0 -7.1144 -3.1672 -6.0054 C 0 0 0 0 0 0 -2.5815 0.7966 -4.6533 C 0 0 0 0 0 0 -1.7780 0.5270 -5.5417 O 0 0 0 0 0 0 -2.2052 1.4640 -3.5338 N 0 0 0 0 0 0 -0.8777 2.0806 -3.4389 C 0 0 0 0 0 0 0.0491 1.1923 -2.5925 C 0 0 0 0 0 0 -1.9406 0.4204 -1.3163 C 0 0 0 0 0 0 -2.8348 1.2980 -2.2173 C 0 0 0 0 0 0 0.3560 0.0680 -0.4182 C 0 0 0 0 0 0 -0.0500 0.1216 1.0417 C 0 0 0 0 0 0 0.3092 1.2332 1.8347 C 0 0 0 0 0 0 -0.0901 1.2978 3.1833 C 0 0 0 0 0 0 -0.8470 0.2527 3.7492 C 0 0 0 0 0 0 -1.2502 0.3163 5.0989 C 0 0 0 0 0 0 -2.0029 -0.7331 5.6607 C 0 0 0 0 0 0 -2.3530 -1.8491 4.8766 C 0 0 0 0 0 0 -1.9523 -1.9187 3.5281 C 0 0 0 0 0 0 -1.2001 -0.8695 2.9597 C 0 0 0 0 0 0 -0.7975 -0.9329 1.6106 C 0 0 0 0 0 0 -9.3608 2.3099 -4.4445 H 0 0 0 0 0 0 -8.8990 1.1556 -5.6892 H 0 0 0 0 0 0 -9.0637 0.6356 -3.9944 H 0 0 0 0 0 0 -4.8718 2.2735 -4.2688 H 0 0 0 0 0 0 -3.4875 -1.6514 -5.4101 H 0 0 0 0 0 0 -7.7024 -0.8301 -5.1739 H 0 0 0 0 0 0 -7.5828 -2.5702 -6.7893 H 0 0 0 0 0 0 -7.0742 -4.1980 -6.3575 H 0 0 0 0 0 0 -7.7411 -3.1491 -5.1129 H 0 0 0 0 0 0 -0.9789 3.0696 -2.9890 H 0 0 0 0 0 0 -0.4334 2.2597 -4.4214 H 0 0 0 0 0 0 1.0199 1.6796 -2.4847 H 0 0 0 0 0 0 0.2288 0.2508 -3.1168 H 0 0 0 0 0 0 -1.9449 -0.6047 -1.6929 H 0 0 0 0 0 0 -2.3779 0.3849 -0.3171 H 0 0 0 0 0 0 -2.9818 2.2828 -1.7705 H 0 0 0 0 0 0 -3.8275 0.8494 -2.2618 H 0 0 0 0 0 0 0.3536 -0.9629 -0.7785 H 0 0 0 0 0 0 1.3881 0.4168 -0.4916 H 0 0 0 0 0 0 0.8993 2.0435 1.4299 H 0 0 0 0 0 0 0.1906 2.1494 3.7880 H 0 0 0 0 0 0 -0.9843 1.1652 5.7127 H 0 0 0 0 0 0 -2.3091 -0.6838 6.6963 H 0 0 0 0 0 0 -2.9272 -2.6543 5.3132 H 0 0 0 0 0 0 -2.2253 -2.7840 2.9417 H 0 0 0 0 0 0 -1.0675 -1.7980 1.0212 H 0 0 0 0 0 0 -0.5343 0.9157 -1.2519 N 0 3 0 0 0 0 -0.5768 1.8041 -0.7716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 55 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 55 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03980759 > 58.233 > 8.06545e-05 > 1 > ZINC03980759-3103 $$$$ ZINC03980760 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.4082 -5.3877 -0.9771 C 0 0 0 0 0 0 1.3318 -4.7867 -0.2731 O 0 0 0 0 0 0 1.2018 -3.4145 -0.3091 C 0 0 0 0 0 0 2.1517 -2.5528 -0.9110 C 0 0 0 0 0 0 1.9608 -1.1588 -0.8997 C 0 0 0 0 0 0 0.8265 -0.6018 -0.2710 C 0 0 0 0 0 0 -0.1380 -1.4595 0.2962 C 0 0 0 0 0 0 0.0449 -2.8640 0.2887 C 0 0 0 0 0 0 -0.8520 -3.7474 0.8502 O 0 0 0 0 0 0 -2.1464 -3.2739 1.1901 C 0 0 0 0 0 0 0.6018 0.8826 -0.2501 C 0 0 0 0 0 0 -0.4950 1.3356 -0.5644 O 0 0 0 0 0 0 1.6156 1.6877 0.1556 N 0 0 0 0 0 0 1.5162 3.1454 0.0211 C 0 0 0 0 0 0 1.1922 3.7795 1.3843 C 0 0 0 0 0 0 2.3892 1.9001 2.4861 C 0 0 0 0 0 0 2.6690 1.2864 1.0980 C 0 0 0 0 0 0 1.9140 3.9678 3.7576 C 0 0 0 0 0 0 2.1599 5.4673 3.7323 C 0 0 0 0 0 0 1.0417 6.3311 3.7305 C 0 0 0 0 0 0 1.2145 7.7241 3.6566 C 0 0 0 0 0 0 2.5078 8.2674 3.5810 C 0 0 0 0 0 0 3.6336 7.4212 3.5912 C 0 0 0 0 0 0 3.4724 6.0119 3.6768 C 0 0 0 0 0 0 4.6323 5.1960 3.7013 C 0 0 0 0 0 0 5.9156 5.7708 3.6288 C 0 0 0 0 0 0 6.0610 7.1656 3.5331 C 0 0 0 0 0 0 4.9217 7.9891 3.5174 C 0 0 0 0 0 0 3.3717 -5.0936 -0.5593 H 0 0 0 0 0 0 2.3307 -6.4717 -0.8923 H 0 0 0 0 0 0 2.3806 -5.1383 -2.0387 H 0 0 0 0 0 0 3.0351 -2.9423 -1.3934 H 0 0 0 0 0 0 2.6909 -0.5234 -1.3806 H 0 0 0 0 0 0 -1.0173 -1.0182 0.7408 H 0 0 0 0 0 0 -2.7700 -4.1176 1.4860 H 0 0 0 0 0 0 -2.1086 -2.5823 2.0323 H 0 0 0 0 0 0 -2.6315 -2.7877 0.3423 H 0 0 0 0 0 0 2.4626 3.5296 -0.3631 H 0 0 0 0 0 0 0.7686 3.4439 -0.7183 H 0 0 0 0 0 0 0.1874 3.4845 1.6945 H 0 0 0 0 0 0 1.1782 4.8652 1.2746 H 0 0 0 0 0 0 1.5022 1.4300 2.9166 H 0 0 0 0 0 0 3.2187 1.6713 3.1579 H 0 0 0 0 0 0 2.7648 0.2061 1.2102 H 0 0 0 0 0 0 3.6324 1.6258 0.7137 H 0 0 0 0 0 0 0.8894 3.7524 4.0672 H 0 0 0 0 0 0 2.5514 3.5226 4.5234 H 0 0 0 0 0 0 0.0350 5.9399 3.7850 H 0 0 0 0 0 0 0.3558 8.3818 3.6583 H 0 0 0 0 0 0 2.6311 9.3403 3.5234 H 0 0 0 0 0 0 4.5843 4.1239 3.7984 H 0 0 0 0 0 0 6.7976 5.1458 3.6580 H 0 0 0 0 0 0 7.0467 7.6078 3.4832 H 0 0 0 0 0 0 5.0444 9.0615 3.4535 H 0 0 0 0 0 0 2.1806 3.3728 2.4227 N 0 3 0 0 0 0 3.0605 3.7782 2.1317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 55 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 55 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03980760 > 68.0068 > 8.14814e-05 > 1 > ZINC03980760-3104 $$$$ ZINC03980762 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.9401 -2.3033 0.5900 C 0 0 0 0 0 0 -3.6155 -1.6184 0.3189 C 0 0 0 0 0 0 -3.2224 -1.3396 -1.0051 C 0 0 0 0 0 0 -1.9883 -0.7123 -1.2592 C 0 0 0 0 0 0 -1.1409 -0.3563 -0.1875 C 0 0 0 0 0 0 -1.5305 -0.6475 1.1380 C 0 0 0 0 0 0 -2.7651 -1.2753 1.3888 C 0 0 0 0 0 0 0.1762 0.3445 -0.4541 C 0 0 0 0 0 0 -0.8167 2.5363 -1.0887 C 0 0 0 0 0 0 -0.9826 4.0016 -0.6454 C 0 0 0 0 0 0 0.3306 4.6418 -0.4586 N 0 0 0 0 0 0 1.2708 3.9091 0.4045 C 0 0 0 0 0 0 1.4065 2.4495 -0.0651 C 0 0 0 0 0 0 0.9294 5.7641 -1.6392 S 0 0 0 0 0 0 -0.2314 6.5165 -2.1295 O 0 0 0 0 0 0 2.0833 6.4361 -1.0295 O 0 0 0 0 0 0 1.5178 4.6999 -2.9544 C 0 0 0 0 0 0 2.8636 4.2870 -2.9716 C 0 0 0 0 0 0 3.3125 3.4070 -3.9770 C 0 0 0 0 0 0 2.4146 2.9389 -4.9700 C 0 0 0 0 0 0 1.0736 3.3750 -4.9451 C 0 0 0 0 0 0 0.6228 4.2610 -3.9474 C 0 0 0 0 0 0 2.7621 2.0660 -5.9741 O 0 0 0 0 0 0 4.1428 1.8081 -6.1924 C 0 0 0 0 0 0 -4.8117 -3.3862 0.5917 H 0 0 0 0 0 0 -5.3452 -2.0062 1.5580 H 0 0 0 0 0 0 -5.6770 -2.0485 -0.1726 H 0 0 0 0 0 0 -3.8662 -1.6151 -1.8297 H 0 0 0 0 0 0 -1.7058 -0.5166 -2.2844 H 0 0 0 0 0 0 -0.8920 -0.4073 1.9766 H 0 0 0 0 0 0 -3.0576 -1.5031 2.4052 H 0 0 0 0 0 0 0.4930 0.1847 -1.4870 H 0 0 0 0 0 0 0.9350 -0.1215 0.1776 H 0 0 0 0 0 0 -0.4201 2.4822 -2.1029 H 0 0 0 0 0 0 -1.8058 2.0770 -1.1212 H 0 0 0 0 0 0 -1.5380 4.0611 0.2922 H 0 0 0 0 0 0 -1.5756 4.5568 -1.3750 H 0 0 0 0 0 0 0.9112 3.9557 1.4339 H 0 0 0 0 0 0 2.2449 4.4026 0.4082 H 0 0 0 0 0 0 2.0417 1.9098 0.6397 H 0 0 0 0 0 0 1.9094 2.4041 -1.0325 H 0 0 0 0 0 0 3.5480 4.6542 -2.2197 H 0 0 0 0 0 0 4.3507 3.1087 -3.9709 H 0 0 0 0 0 0 0.3923 3.0373 -5.7139 H 0 0 0 0 0 0 -0.4003 4.6096 -3.9435 H 0 0 0 0 0 0 4.5828 1.2587 -5.3594 H 0 0 0 0 0 0 4.2573 1.1952 -7.0866 H 0 0 0 0 0 0 4.7027 2.7308 -6.3529 H 0 0 0 0 0 0 0.0756 1.7947 -0.1560 N 0 3 0 0 0 0 -0.3511 1.8620 0.7574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03980762 > 6.18443 > 0.000125161 > 1 > ZINC03980762-3105 $$$$ ZINC03980776 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.4871 -5.4127 -0.7920 C 0 0 0 0 0 0 0.4325 -4.8925 0.5284 O 0 0 0 0 0 0 -0.3824 -3.8095 0.7699 C 0 0 0 0 0 0 -0.4380 -3.3399 2.0971 C 0 0 0 0 0 0 -1.2416 -2.2354 2.4386 C 0 0 0 0 0 0 -1.9974 -1.5776 1.4481 C 0 0 0 0 0 0 -1.9582 -2.0468 0.1188 C 0 0 0 0 0 0 -1.1549 -3.1536 -0.2210 C 0 0 0 0 0 0 -2.8085 -0.4215 1.8075 C 0 0 0 0 0 0 -3.8357 -0.5139 2.6594 N 0 0 0 0 0 0 -4.3501 0.7531 2.7738 N 0 0 0 0 0 0 -3.5876 1.5161 1.9909 C 0 0 0 0 0 0 -2.6121 0.8381 1.3569 N 0 0 0 0 0 0 -1.5857 1.3401 0.4541 C 0 0 0 0 0 0 -0.3199 1.6946 1.2131 C 0 0 0 0 0 0 0.6710 0.7146 1.4353 C 0 0 0 0 0 0 1.8411 1.0396 2.1476 C 0 0 0 0 0 0 2.0285 2.3465 2.6365 C 0 0 0 0 0 0 1.0457 3.3294 2.4114 C 0 0 0 0 0 0 -0.1264 3.0045 1.7010 C 0 0 0 0 0 0 -3.8333 3.2596 1.8109 S 0 0 0 0 0 0 -5.0969 3.5005 3.0913 C 0 0 0 0 0 0 -5.4839 4.9810 3.2267 C 0 0 0 0 0 0 -7.8020 4.7393 4.1032 C 0 0 0 0 0 0 -8.6958 4.9180 5.3434 C 0 0 0 0 0 0 -8.7102 6.3788 5.8122 C 0 0 0 0 0 0 -7.2762 6.8757 6.0364 C 0 0 0 0 0 0 -6.4117 6.6596 4.7817 C 0 0 0 0 0 0 -0.4927 -5.7568 -1.1261 H 0 0 0 0 0 0 0.8714 -4.6738 -1.4963 H 0 0 0 0 0 0 1.1611 -6.2690 -0.8135 H 0 0 0 0 0 0 0.1427 -3.8375 2.8606 H 0 0 0 0 0 0 -1.2740 -1.8890 3.4617 H 0 0 0 0 0 0 -2.5483 -1.5620 -0.6449 H 0 0 0 0 0 0 -1.1494 -3.4836 -1.2487 H 0 0 0 0 0 0 -1.9626 2.2124 -0.0803 H 0 0 0 0 0 0 -1.3656 0.5917 -0.3064 H 0 0 0 0 0 0 0.5441 -0.2919 1.0617 H 0 0 0 0 0 0 2.5978 0.2862 2.3156 H 0 0 0 0 0 0 2.9298 2.5951 3.1789 H 0 0 0 0 0 0 1.1965 4.3335 2.7807 H 0 0 0 0 0 0 -0.8709 3.7677 1.5290 H 0 0 0 0 0 0 -5.9608 2.8892 2.8284 H 0 0 0 0 0 0 -4.7029 3.1227 4.0366 H 0 0 0 0 0 0 -4.5654 5.5491 3.3870 H 0 0 0 0 0 0 -5.9124 5.3517 2.2934 H 0 0 0 0 0 0 -8.2340 5.2740 3.2547 H 0 0 0 0 0 0 -7.7946 3.6830 3.8330 H 0 0 0 0 0 0 -8.3488 4.2733 6.1531 H 0 0 0 0 0 0 -9.7138 4.5940 5.1180 H 0 0 0 0 0 0 -9.2914 6.4747 6.7315 H 0 0 0 0 0 0 -9.2100 7.0039 5.0697 H 0 0 0 0 0 0 -6.8355 6.3594 6.8912 H 0 0 0 0 0 0 -7.2909 7.9350 6.3005 H 0 0 0 0 0 0 -5.3915 6.9842 4.9956 H 0 0 0 0 0 0 -6.7749 7.2884 3.9660 H 0 0 0 0 0 0 -6.4178 5.2318 4.3578 N 0 3 0 0 0 0 -6.0618 4.7076 5.1460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03980776 > 45.9905 > 6.24782e-05 > 1 > ZINC03980776-3106 $$$$ ZINC03980798 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.3484 4.0196 -3.5361 C 0 0 0 0 0 0 -2.7873 2.9019 -1.3483 C 0 0 2 0 0 0 -3.3790 3.7871 -1.1061 H 0 0 0 0 0 0 -1.3589 2.9935 -0.7749 C 0 0 0 0 0 0 -0.4859 2.2394 -1.7967 C 0 0 0 0 0 0 -1.4786 1.7741 -2.8808 C 0 0 1 0 0 0 -1.0177 1.7527 -3.8705 H 0 0 0 0 0 0 -2.0663 0.3818 -2.5523 C 0 0 0 0 0 0 -2.7110 0.3491 -1.1424 C 0 0 0 0 0 0 -3.5212 1.6351 -0.8490 C 0 0 0 0 0 0 -3.5843 -0.7585 -1.0364 O 0 0 0 0 0 0 -3.1246 -1.9738 -0.6510 C 0 0 0 0 0 0 -1.9574 -2.1835 -0.3173 O 0 0 0 0 0 0 -4.2564 -3.0433 -0.5980 C 0 0 0 0 0 0 -4.9925 -3.0547 -1.9547 C 0 0 0 0 0 0 -4.3029 -3.3993 -3.1441 C 0 0 0 0 0 0 -4.9636 -3.4089 -4.3878 C 0 0 0 0 0 0 -6.3277 -3.0747 -4.4629 C 0 0 0 0 0 0 -7.0296 -2.7349 -3.2923 C 0 0 0 0 0 0 -6.3683 -2.7266 -2.0487 C 0 0 0 0 0 0 -3.7877 -4.4818 -0.2713 C 0 0 0 0 0 0 -2.5713 -5.0234 -0.7629 C 0 0 0 0 0 0 -2.1886 -6.3448 -0.4613 C 0 0 0 0 0 0 -3.0223 -7.1587 0.3252 C 0 0 0 0 0 0 -4.2435 -6.6510 0.8012 C 0 0 0 0 0 0 -4.6236 -5.3289 0.5002 C 0 0 0 0 0 0 -5.1082 -2.5848 0.4410 O 0 0 0 0 0 0 -2.2074 3.8291 -4.6012 H 0 0 0 0 0 0 -3.2039 4.6888 -3.4329 H 0 0 0 0 0 0 -1.4654 4.5458 -3.1702 H 0 0 0 0 0 0 -1.2838 2.5742 0.2305 H 0 0 0 0 0 0 -1.0373 4.0343 -0.7066 H 0 0 0 0 0 0 0.0617 1.4085 -1.3472 H 0 0 0 0 0 0 0.2593 2.9150 -2.2207 H 0 0 0 0 0 0 -2.8093 0.1123 -3.3056 H 0 0 0 0 0 0 -1.2897 -0.3829 -2.6157 H 0 0 0 0 0 0 -1.9212 0.2771 -0.3922 H 0 0 0 0 0 0 -3.7176 1.7040 0.2225 H 0 0 0 0 0 0 -4.5018 1.5719 -1.3247 H 0 0 0 0 0 0 -3.2592 -3.6729 -3.1106 H 0 0 0 0 0 0 -4.4281 -3.6884 -5.2840 H 0 0 0 0 0 0 -6.8401 -3.0947 -5.4144 H 0 0 0 0 0 0 -8.0816 -2.4928 -3.3445 H 0 0 0 0 0 0 -6.9360 -2.4733 -1.1649 H 0 0 0 0 0 0 -1.9087 -4.4361 -1.3798 H 0 0 0 0 0 0 -1.2551 -6.7380 -0.8379 H 0 0 0 0 0 0 -2.7314 -8.1743 0.5538 H 0 0 0 0 0 0 -4.8952 -7.2799 1.3912 H 0 0 0 0 0 0 -5.5811 -4.9779 0.8581 H 0 0 0 0 0 0 -4.6193 -2.6890 1.2432 H 0 0 0 0 0 0 -2.5874 2.7497 -2.8056 N 0 3 0 0 0 0 -3.4181 2.3368 -3.2103 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 51 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 51 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03980798 > 2_R_51_10_4_3 > 6_S_51_8_5_7 > 103.768 > 0.000118984 > 1 > 2_R_51_10_4_3 > 6_S_51_8_5_7 > 2_R_51_10_4_3 > 6_S_51_8_5_7 > ZINC03980798-3107 $$$$ ZINC03980801 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.8695 11.6938 -4.1094 C 0 0 0 0 0 0 4.8963 10.5665 -3.8223 C 0 0 0 0 0 0 5.2948 9.2309 -4.0065 C 0 0 0 0 0 0 4.3904 8.1858 -3.7486 C 0 0 0 0 0 0 3.0700 8.4546 -3.3209 C 0 0 0 0 0 0 2.6789 9.8094 -3.1021 C 0 0 0 0 0 0 3.5942 10.8500 -3.3692 C 0 0 0 0 0 0 1.4476 10.1788 -2.6162 O 0 0 0 0 0 0 2.1995 7.2729 -3.0678 C 0 0 0 0 0 0 2.6023 6.2110 -2.5876 O 0 0 0 0 0 0 0.6959 7.4058 -3.3322 C 0 0 0 0 0 0 -0.0596 7.3087 -2.0220 C 0 0 0 0 0 0 -0.7088 8.4926 0.0707 C 0 0 0 0 0 0 0.0166 7.5843 1.0931 C 0 0 0 0 0 0 0.1097 5.4585 -0.2785 C 0 0 2 0 0 0 1.1859 5.6141 -0.3853 H 0 0 0 0 0 0 -0.5950 5.9703 -1.5672 C 0 0 0 0 0 0 -0.0924 3.9687 -0.0747 C 0 0 0 0 0 0 1.0259 3.1332 0.1469 C 0 0 0 0 0 0 0.8483 1.7531 0.3585 C 0 0 0 0 0 0 -0.4445 1.1989 0.3524 C 0 0 0 0 0 0 -1.5626 2.0237 0.1325 C 0 0 0 0 0 0 -1.3910 3.4048 -0.0800 C 0 0 0 0 0 0 5.7672 12.0295 -5.1420 H 0 0 0 0 0 0 5.6923 12.5468 -3.4534 H 0 0 0 0 0 0 6.9005 11.3697 -3.9602 H 0 0 0 0 0 0 6.2962 9.0029 -4.3486 H 0 0 0 0 0 0 4.7244 7.1671 -3.8978 H 0 0 0 0 0 0 3.3183 11.8853 -3.2217 H 0 0 0 0 0 0 1.3749 11.1260 -2.7317 H 0 0 0 0 0 0 0.3823 6.6096 -4.0089 H 0 0 0 0 0 0 0.4735 8.3396 -3.8480 H 0 0 0 0 0 0 -0.5820 9.5397 0.3557 H 0 0 0 0 0 0 -1.7842 8.3077 0.0289 H 0 0 0 0 0 0 1.0983 7.7206 1.0299 H 0 0 0 0 0 0 -0.2661 7.8972 2.1002 H 0 0 0 0 0 0 -0.4198 5.2483 -2.3687 H 0 0 0 0 0 0 -1.6789 6.0190 -1.4504 H 0 0 0 0 0 0 2.0351 3.5240 0.1500 H 0 0 0 0 0 0 1.7038 1.1103 0.5219 H 0 0 0 0 0 0 -0.5775 0.1365 0.5118 H 0 0 0 0 0 0 -2.5520 1.5845 0.1245 H 0 0 0 0 0 0 -2.2769 3.9999 -0.2493 H 0 0 0 0 0 0 -0.1717 8.3862 -1.3033 N 0 3 0 0 0 0 0.2777 9.2458 -1.6812 H 0 0 0 0 0 0 -0.3242 6.1443 0.9630 N 0 3 0 0 0 0 -1.3151 5.9946 1.0955 H 0 0 0 0 0 0 0.1392 5.6491 1.7166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 44 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 44 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 2 44 1 46 1 M END > ZINC03980801 > 15_R_46_18_17_16 > 140.178 > 9.83667e-05 > 1 > 15_R_46_18_17_16 > 15_R_46_18_17_16 > ZINC03980801-3108 $$$$ ZINC03980802 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.2206 10.0420 -5.0093 C 0 0 0 0 0 0 2.5004 8.8480 -4.4136 C 0 0 0 0 0 0 2.0839 7.7909 -5.2405 C 0 0 0 0 0 0 1.4181 6.6837 -4.6849 C 0 0 0 0 0 0 1.1525 6.6043 -3.2954 C 0 0 0 0 0 0 1.5842 7.6802 -2.4644 C 0 0 0 0 0 0 2.2512 8.7872 -3.0304 C 0 0 0 0 0 0 1.3875 7.7031 -1.1116 O 0 0 0 0 0 0 0.4373 5.3787 -2.8136 C 0 0 0 0 0 0 0.1234 4.4446 -3.5661 O 0 0 0 0 0 0 0.0636 5.2621 -1.3128 C 0 0 0 0 0 0 -0.7130 4.0286 -0.8207 C 0 0 0 0 0 0 -1.9299 1.9109 -1.3942 C 0 0 0 0 0 0 -1.3884 0.9478 -0.3170 C 0 0 0 0 0 0 -0.6478 2.6783 1.3621 C 0 0 1 0 0 0 0.3765 2.4529 1.0550 H 0 0 0 0 0 0 -1.0948 3.9850 0.6423 C 0 0 0 0 0 0 -0.6178 2.8395 2.8709 C 0 0 0 0 0 0 -1.7314 3.3681 3.5672 C 0 0 0 0 0 0 -1.6963 3.4893 4.9693 C 0 0 0 0 0 0 -0.5557 3.0827 5.6848 C 0 0 0 0 0 0 0.5531 2.5541 4.9997 C 0 0 0 0 0 0 0.5237 2.4306 3.5978 C 0 0 0 0 0 0 2.9338 10.1942 -6.0507 H 0 0 0 0 0 0 2.9846 10.9562 -4.4635 H 0 0 0 0 0 0 4.3000 9.8909 -4.9731 H 0 0 0 0 0 0 2.2742 7.8256 -6.3052 H 0 0 0 0 0 0 1.1131 5.8913 -5.3549 H 0 0 0 0 0 0 2.5834 9.6076 -2.4093 H 0 0 0 0 0 0 1.7432 8.4980 -0.7272 H 0 0 0 0 0 0 -0.5208 6.1478 -1.0594 H 0 0 0 0 0 0 0.9921 5.3222 -0.7437 H 0 0 0 0 0 0 -2.0031 1.3881 -2.3509 H 0 0 0 0 0 0 -2.9317 2.2798 -1.1638 H 0 0 0 0 0 0 -1.9689 0.0235 -0.3483 H 0 0 0 0 0 0 -0.3576 0.6629 -0.5380 H 0 0 0 0 0 0 -0.5954 4.8243 1.1332 H 0 0 0 0 0 0 -2.1628 4.1787 0.7558 H 0 0 0 0 0 0 -2.6277 3.6942 3.0590 H 0 0 0 0 0 0 -2.5423 3.8974 5.5075 H 0 0 0 0 0 0 -0.5292 3.1790 6.7627 H 0 0 0 0 0 0 1.4280 2.2469 5.5585 H 0 0 0 0 0 0 1.3966 2.0231 3.1053 H 0 0 0 0 0 0 -1.0599 3.0800 -1.6447 N 0 3 0 0 0 0 -0.7858 3.2231 -2.6376 H 0 0 0 0 0 0 -1.4862 1.4941 1.0583 N 0 3 0 0 0 0 -1.1752 0.7708 1.6972 H 0 0 0 0 0 0 -2.4477 1.6903 1.3019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 44 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 44 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 2 44 1 46 1 M END > ZINC03980802 > 15_S_46_18_17_16 > 145.609 > 0.000114084 > 1 > 15_S_46_18_17_16 > 15_S_46_18_17_16 > ZINC03980802-3109 $$$$ ZINC03980807 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.9868 -9.2169 -0.1481 C 0 0 0 0 0 0 9.3472 -7.8574 -0.1560 C 0 0 0 0 0 0 8.3567 -6.8673 -0.3007 C 0 0 0 0 0 0 6.9949 -7.2244 -0.4314 C 0 0 0 0 0 0 6.6448 -8.5959 -0.4380 C 0 0 0 0 0 0 7.6368 -9.5852 -0.2927 C 0 0 0 0 0 0 5.9517 -6.1238 -0.5901 C 0 0 1 0 0 0 4.4824 -6.5512 -0.6383 C 0 0 0 0 0 0 3.7327 -5.2481 -0.3367 C 0 0 0 0 0 0 5.9377 -5.1376 0.5869 C 0 0 0 0 0 0 4.7484 -3.0099 0.1222 C 0 0 0 0 0 0 3.4176 -2.2312 0.2354 C 0 0 0 0 0 0 3.5775 -0.7433 -0.1091 C 0 0 0 0 0 0 4.6990 -0.3194 -0.3802 O 0 0 0 0 0 0 2.3572 0.1093 -0.0920 C 0 0 0 0 0 0 1.0815 -0.4012 0.2520 C 0 0 0 0 0 0 -0.0453 0.4445 0.2615 C 0 0 0 0 0 0 0.0828 1.8059 -0.0676 C 0 0 0 0 0 0 1.3515 2.3216 -0.4344 C 0 0 0 0 0 0 2.4766 1.4764 -0.4315 C 0 0 0 0 0 0 1.5126 3.6411 -0.7872 O 0 0 0 0 0 0 0.3008 4.3198 -1.1017 C 0 0 0 0 0 0 -0.7579 4.0041 -0.0333 C 0 0 0 0 0 0 -1.0346 2.6071 -0.0335 O 0 0 0 0 0 0 6.2201 -5.3693 -1.7512 O 0 0 0 0 0 0 9.7475 -9.9781 -0.0409 H 0 0 0 0 0 0 10.3870 -7.5770 -0.0577 H 0 0 0 0 0 0 8.6576 -5.8293 -0.3207 H 0 0 0 0 0 0 5.6232 -8.9221 -0.5619 H 0 0 0 0 0 0 7.3656 -10.6320 -0.2983 H 0 0 0 0 0 0 4.1902 -7.0103 -1.5844 H 0 0 0 0 0 0 4.2657 -7.2657 0.1579 H 0 0 0 0 0 0 2.7674 -5.4294 0.1379 H 0 0 0 0 0 0 3.5410 -4.7311 -1.2795 H 0 0 0 0 0 0 6.7995 -4.4669 0.5879 H 0 0 0 0 0 0 5.9729 -5.6951 1.5249 H 0 0 0 0 0 0 5.1374 -2.9481 -0.8973 H 0 0 0 0 0 0 5.4933 -2.5298 0.7610 H 0 0 0 0 0 0 3.0235 -2.2974 1.2495 H 0 0 0 0 0 0 2.6702 -2.6511 -0.4377 H 0 0 0 0 0 0 0.9347 -1.4363 0.5184 H 0 0 0 0 0 0 -1.0170 0.0560 0.5307 H 0 0 0 0 0 0 3.4370 1.8927 -0.7037 H 0 0 0 0 0 0 0.4955 5.3917 -1.1391 H 0 0 0 0 0 0 -0.0459 4.0197 -2.0917 H 0 0 0 0 0 0 -0.4152 4.3139 0.9551 H 0 0 0 0 0 0 -1.6802 4.5473 -0.2400 H 0 0 0 0 0 0 6.5616 -5.9589 -2.4153 H 0 0 0 0 0 0 4.6294 -4.4354 0.5298 N 0 3 1 0 0 0 4.2651 -4.4547 1.4715 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03980807 > 7_S_25_10_4_8 > 49_R_10_11_9_50 > 51.5583 > 0.000111893 > 1 > 7_S_25_10_4_8 > 49_R_10_11_9_50 > 7_S_25_10_4_8 > 49_R_10_11_9_50 > ZINC03980807-3110 $$$$ ZINC03980808 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -13.6357 -2.0008 0.2755 C 0 0 0 0 0 0 -12.5636 -2.8712 0.0086 C 0 0 0 0 0 0 -11.2381 -2.4290 0.1810 C 0 0 0 0 0 0 -10.9692 -1.1104 0.6145 C 0 0 0 0 0 0 -12.0556 -0.2476 0.8954 C 0 0 0 0 0 0 -13.3811 -0.6913 0.7221 C 0 0 0 0 0 0 -9.5206 -0.6695 0.7934 C 0 0 2 0 0 0 -9.2740 0.7918 1.1775 C 0 0 0 0 0 0 -7.7963 0.9981 0.8242 C 0 0 0 0 0 0 -8.6964 -0.7825 -0.4974 C 0 0 0 0 0 0 -6.2407 -0.6990 -0.1513 C 0 0 0 0 0 0 -4.9755 0.1895 -0.1341 C 0 0 0 0 0 0 -3.6818 -0.6337 -0.0535 C 0 0 0 0 0 0 -3.7628 -1.8602 -0.0705 O 0 0 0 0 0 0 -2.3926 0.1048 0.0402 C 0 0 0 0 0 0 -2.3265 1.5195 0.0106 C 0 0 0 0 0 0 -1.0840 2.1766 0.1061 C 0 0 0 0 0 0 0.1055 1.4369 0.2330 C 0 0 0 0 0 0 0.0521 0.0201 0.2386 C 0 0 0 0 0 0 -1.1918 -0.6325 0.1544 C 0 0 0 0 0 0 1.1953 -0.7385 0.3340 O 0 0 0 0 0 0 2.3989 -0.0283 0.0606 C 0 0 0 0 0 0 2.3848 1.3147 0.8078 C 0 0 0 0 0 0 1.3000 2.1101 0.3396 O 0 0 0 0 0 0 -8.8850 -1.4819 1.7555 O 0 0 0 0 0 0 -14.6542 -2.3409 0.1470 H 0 0 0 0 0 0 -12.7619 -3.8815 -0.3222 H 0 0 0 0 0 0 -10.4296 -3.1196 -0.0140 H 0 0 0 0 0 0 -11.9049 0.7592 1.2547 H 0 0 0 0 0 0 -14.2086 -0.0293 0.9378 H 0 0 0 0 0 0 -9.8737 1.4574 0.5540 H 0 0 0 0 0 0 -9.5058 1.0161 2.2203 H 0 0 0 0 0 0 -7.1911 0.7395 1.6959 H 0 0 0 0 0 0 -7.5752 2.0355 0.5699 H 0 0 0 0 0 0 -9.2708 -0.3701 -1.3292 H 0 0 0 0 0 0 -8.4607 -1.8158 -0.7605 H 0 0 0 0 0 0 -6.1653 -1.4037 -0.9827 H 0 0 0 0 0 0 -6.2900 -1.3049 0.7570 H 0 0 0 0 0 0 -4.9945 0.8657 0.7205 H 0 0 0 0 0 0 -4.9266 0.7988 -1.0366 H 0 0 0 0 0 0 -3.2114 2.1295 -0.0825 H 0 0 0 0 0 0 -1.0348 3.2560 0.0904 H 0 0 0 0 0 0 -1.2110 -1.7137 0.1712 H 0 0 0 0 0 0 3.2470 -0.6332 0.3819 H 0 0 0 0 0 0 2.5017 0.1271 -1.0144 H 0 0 0 0 0 0 2.2926 1.1587 1.8836 H 0 0 0 0 0 0 3.3171 1.8537 0.6385 H 0 0 0 0 0 0 -9.5227 -1.6999 2.4271 H 0 0 0 0 0 0 -7.4997 0.0776 -0.3071 N 0 3 2 0 0 0 -7.4179 0.6264 -1.1509 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03980808 > 7_R_25_10_4_8 > 49_S_10_11_9_50 > 51.557 > 6.55272e-05 > 1 > 7_R_25_10_4_8 > 49_S_10_11_9_50 > 7_R_25_10_4_8 > 49_S_10_11_9_50 > ZINC03980808-3111 $$$$ ZINC03980809 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 11.4678 -4.2427 -4.9839 C 0 0 0 0 0 0 11.5211 -4.9651 -3.7776 C 0 0 0 0 0 0 11.1008 -4.3642 -2.5756 C 0 0 0 0 0 0 10.6232 -3.0350 -2.5717 C 0 0 0 0 0 0 10.5738 -2.3143 -3.7873 C 0 0 0 0 0 0 10.9949 -2.9174 -4.9881 C 0 0 0 0 0 0 10.1653 -2.4020 -1.2672 C 0 0 1 0 0 0 10.3393 -3.1220 -0.4644 H 0 0 0 0 0 0 10.8617 -1.0983 -0.8810 C 0 0 0 0 0 0 9.8790 -0.4303 0.0942 C 0 0 0 0 0 0 8.6882 -2.0133 -1.2420 C 0 0 0 0 0 0 7.4010 -0.1824 -0.1182 C 0 0 0 0 0 0 6.0615 -0.9318 -0.0322 C 0 0 0 0 0 0 4.8372 0.0085 -0.0038 C 0 0 0 0 0 0 3.5031 -0.7482 0.0883 C 0 0 0 0 0 0 3.5254 -1.9775 0.1445 O 0 0 0 0 0 0 2.2481 0.0529 0.1045 C 0 0 0 0 0 0 2.2544 1.4683 0.0520 C 0 0 0 0 0 0 1.0429 2.1872 0.0644 C 0 0 0 0 0 0 -0.1875 1.5087 0.1271 C 0 0 0 0 0 0 -0.2037 0.0929 0.2038 C 0 0 0 0 0 0 1.0083 -0.6220 0.1796 C 0 0 0 0 0 0 -1.3855 -0.6053 0.2928 O 0 0 0 0 0 0 -2.5107 0.1852 0.6624 C 0 0 0 0 0 0 -2.5228 1.4808 -0.1642 C 0 0 0 0 0 0 -1.3525 2.2400 0.1218 O 0 0 0 0 0 0 11.7928 -4.7049 -5.9057 H 0 0 0 0 0 0 11.8877 -5.9823 -3.7767 H 0 0 0 0 0 0 11.1541 -4.9396 -1.6622 H 0 0 0 0 0 0 10.2190 -1.2950 -3.8206 H 0 0 0 0 0 0 10.9592 -2.3649 -5.9167 H 0 0 0 0 0 0 10.9902 -0.4557 -1.7533 H 0 0 0 0 0 0 11.8527 -1.2613 -0.4535 H 0 0 0 0 0 0 9.8245 0.6429 -0.1006 H 0 0 0 0 0 0 10.2114 -0.5553 1.1263 H 0 0 0 0 0 0 8.0350 -2.8843 -1.1655 H 0 0 0 0 0 0 8.4220 -1.4781 -2.1556 H 0 0 0 0 0 0 7.4391 0.4275 -1.0233 H 0 0 0 0 0 0 7.4723 0.5078 0.7249 H 0 0 0 0 0 0 6.0477 -1.5569 0.8631 H 0 0 0 0 0 0 5.9562 -1.6102 -0.8811 H 0 0 0 0 0 0 4.8163 0.6229 -0.9042 H 0 0 0 0 0 0 4.9020 0.6837 0.8498 H 0 0 0 0 0 0 3.1743 2.0300 -0.0018 H 0 0 0 0 0 0 1.0496 3.2667 0.0172 H 0 0 0 0 0 0 0.9745 -1.7017 0.2278 H 0 0 0 0 0 0 -3.4200 -0.3887 0.4832 H 0 0 0 0 0 0 -2.4735 0.4067 1.7300 H 0 0 0 0 0 0 -2.5692 1.2592 -1.2315 H 0 0 0 0 0 0 -3.4007 2.0792 0.0798 H 0 0 0 0 0 0 8.5643 -1.1060 -0.0776 N 0 3 2 0 0 0 8.4502 -1.7002 0.7334 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 51 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03980809 > 7_R_11_4_9_8 > 51_R_11_10_12_52 > 68.0445 > 7.47914e-05 > 1 > 7_R_11_4_9_8 > 51_R_11_10_12_52 > 7_R_11_4_9_8 > 51_R_11_10_12_52 > ZINC03980809-3112 $$$$ ZINC03980810 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 15.0540 -0.6307 -0.1856 C 0 0 0 0 0 0 14.4330 0.3378 0.6245 C 0 0 0 0 0 0 13.0553 0.2486 0.9013 C 0 0 0 0 0 0 12.2883 -0.8112 0.3688 C 0 0 0 0 0 0 12.9189 -1.7817 -0.4434 C 0 0 0 0 0 0 14.2968 -1.6903 -0.7186 C 0 0 0 0 0 0 10.8001 -0.8907 0.6689 C 0 0 2 0 0 0 10.5611 -0.0982 1.3817 H 0 0 0 0 0 0 10.3037 -2.2039 1.2647 C 0 0 0 0 0 0 8.7907 -2.0938 1.0554 C 0 0 0 0 0 0 9.9015 -0.7067 -0.5569 C 0 0 0 0 0 0 7.4629 -0.3515 -0.1664 C 0 0 0 0 0 0 6.1035 -1.0597 -0.0460 C 0 0 0 0 0 0 4.9046 -0.0870 -0.0705 C 0 0 0 0 0 0 3.5505 -0.8025 0.0536 C 0 0 0 0 0 0 3.5396 -2.0285 0.1620 O 0 0 0 0 0 0 2.3178 0.0324 0.0355 C 0 0 0 0 0 0 2.3623 1.4432 -0.0816 C 0 0 0 0 0 0 1.1707 2.1946 -0.1000 C 0 0 0 0 0 0 -0.0774 1.5533 -0.0044 C 0 0 0 0 0 0 -0.1318 0.1434 0.1367 C 0 0 0 0 0 0 1.0603 -0.6045 0.1431 C 0 0 0 0 0 0 -1.3317 -0.5176 0.2594 O 0 0 0 0 0 0 -2.4340 0.3192 0.5944 C 0 0 0 0 0 0 -2.4134 1.5758 -0.2903 C 0 0 0 0 0 0 -1.2221 2.3150 -0.0410 O 0 0 0 0 0 0 16.1126 -0.5624 -0.3951 H 0 0 0 0 0 0 15.0181 1.1487 1.0358 H 0 0 0 0 0 0 12.6027 1.0030 1.5290 H 0 0 0 0 0 0 12.3644 -2.6077 -0.8633 H 0 0 0 0 0 0 14.7791 -2.4346 -1.3370 H 0 0 0 0 0 0 10.6924 -3.0608 0.7125 H 0 0 0 0 0 0 10.5871 -2.3293 2.3112 H 0 0 0 0 0 0 8.3553 -1.5625 1.9044 H 0 0 0 0 0 0 8.3094 -3.0720 1.0029 H 0 0 0 0 0 0 10.3016 -1.2598 -1.4084 H 0 0 0 0 0 0 9.8374 0.3407 -0.8581 H 0 0 0 0 0 0 7.4706 0.2331 -1.0886 H 0 0 0 0 0 0 7.5994 0.3582 0.6524 H 0 0 0 0 0 0 6.0618 -1.6381 0.8790 H 0 0 0 0 0 0 5.9909 -1.7783 -0.8605 H 0 0 0 0 0 0 4.9023 0.4824 -1.0003 H 0 0 0 0 0 0 4.9854 0.6278 0.7488 H 0 0 0 0 0 0 3.2968 1.9766 -0.1627 H 0 0 0 0 0 0 1.2065 3.2702 -0.1965 H 0 0 0 0 0 0 0.9974 -1.6796 0.2405 H 0 0 0 0 0 0 -3.3591 -0.2373 0.4429 H 0 0 0 0 0 0 -2.3879 0.5880 1.6507 H 0 0 0 0 0 0 -2.4690 1.3073 -1.3463 H 0 0 0 0 0 0 -3.2741 2.2083 -0.0723 H 0 0 0 0 0 0 8.5946 -1.3148 -0.1985 N 0 3 2 0 0 0 8.3929 -1.9806 -0.9333 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 51 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03980810 > 7_S_11_4_9_8 > 51_R_11_10_12_52 > 68.7359 > 6.94789e-05 > 1 > 7_S_11_4_9_8 > 51_R_11_10_12_52 > 7_S_11_4_9_8 > 51_R_11_10_12_52 > ZINC03980810-3113 $$$$ ZINC03980812 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.4378 -8.2272 0.6760 C 0 0 0 0 0 0 8.4857 -9.1492 0.4798 C 0 0 0 0 0 0 9.7439 -8.7076 0.0334 C 0 0 0 0 0 0 9.9577 -7.3397 -0.2116 C 0 0 0 0 0 0 8.9123 -6.4155 -0.0169 C 0 0 0 0 0 0 7.6381 -6.8495 0.4177 C 0 0 0 0 0 0 6.5317 -5.8180 0.6224 C 0 0 2 0 0 0 5.1479 -6.3414 1.0168 C 0 0 0 0 0 0 4.2242 -5.1615 0.6899 C 0 0 0 0 0 0 6.2000 -5.0306 -0.6543 C 0 0 0 0 0 0 4.9033 -2.9511 -0.2618 C 0 0 0 0 0 0 3.5014 -2.3003 -0.2202 C 0 0 0 0 0 0 3.5689 -0.7699 -0.1138 C 0 0 0 0 0 0 4.6718 -0.2274 -0.1293 O 0 0 0 0 0 0 2.2859 -0.0237 0.0020 C 0 0 0 0 0 0 1.0271 -0.6726 -0.0290 C 0 0 0 0 0 0 -0.1620 0.0739 0.0881 C 0 0 0 0 0 0 -0.1142 1.4715 0.2382 C 0 0 0 0 0 0 1.1399 2.1328 0.2454 C 0 0 0 0 0 0 2.3259 1.3827 0.1397 C 0 0 0 0 0 0 1.2269 3.5002 0.3632 O 0 0 0 0 0 0 0.0085 4.1927 0.1105 C 0 0 0 0 0 0 -1.1424 3.4972 0.8547 C 0 0 0 0 0 0 -1.2931 2.1682 0.3654 O 0 0 0 0 0 0 6.9280 -4.8721 1.5908 O 0 0 0 0 0 0 10.7461 -9.5951 -0.1551 F 0 0 0 0 0 0 6.4936 -8.6086 1.0343 H 0 0 0 0 0 0 8.3338 -10.2013 0.6754 H 0 0 0 0 0 0 10.9306 -7.0060 -0.5438 H 0 0 0 0 0 0 9.1053 -5.3671 -0.1957 H 0 0 0 0 0 0 4.8639 -7.1856 0.3859 H 0 0 0 0 0 0 5.0820 -6.6678 2.0563 H 0 0 0 0 0 0 4.1537 -4.5201 1.5711 H 0 0 0 0 0 0 3.2130 -5.4872 0.4422 H 0 0 0 0 0 0 6.1193 -5.7227 -1.4948 H 0 0 0 0 0 0 6.9730 -4.3057 -0.9179 H 0 0 0 0 0 0 5.4666 -2.5209 -1.0930 H 0 0 0 0 0 0 5.4622 -2.7039 0.6443 H 0 0 0 0 0 0 2.9331 -2.6692 0.6335 H 0 0 0 0 0 0 2.9407 -2.5469 -1.1219 H 0 0 0 0 0 0 0.9398 -1.7421 -0.1394 H 0 0 0 0 0 0 -1.1218 -0.4222 0.0713 H 0 0 0 0 0 0 3.2722 1.9060 0.1580 H 0 0 0 0 0 0 0.1114 5.2241 0.4484 H 0 0 0 0 0 0 -0.1855 4.2222 -0.9627 H 0 0 0 0 0 0 -0.9532 3.4774 1.9290 H 0 0 0 0 0 0 -2.0762 4.0384 0.7014 H 0 0 0 0 0 0 7.4082 -5.3244 2.2762 H 0 0 0 0 0 0 4.8589 -4.4275 -0.4387 N 0 3 2 0 0 0 4.3317 -4.6177 -1.2789 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03980812 > 7_R_25_10_6_8 > 49_S_10_11_9_50 > 52.9244 > 0.000108566 > 1 > 7_R_25_10_6_8 > 49_S_10_11_9_50 > 7_R_25_10_6_8 > 49_S_10_11_9_50 > ZINC03980812-3114 $$$$ ZINC03980813 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.9064 3.2608 1.5877 C 0 0 0 0 0 0 1.7689 3.3419 0.1890 C 0 0 0 0 0 0 1.2841 2.2363 -0.5368 C 0 0 0 0 0 0 0.9178 1.0478 0.1324 C 0 0 0 0 0 0 1.0863 0.9640 1.5348 C 0 0 0 0 0 0 1.5708 2.0703 2.2599 C 0 0 0 0 0 0 0.4216 -0.1289 -0.6594 C 0 0 0 0 0 0 1.0108 -0.4663 -1.6829 O 0 0 0 0 0 0 -0.6934 -0.7749 -0.2353 N 0 0 0 0 0 0 -1.7771 -0.1445 0.5308 C 0 0 0 0 0 0 -2.9856 0.1181 -0.3914 C 0 0 0 0 0 0 -2.2851 -1.7898 -1.8148 C 0 0 0 0 0 0 -1.1101 -2.0383 -0.8543 C 0 0 0 0 0 0 -4.5777 -0.8917 -2.0277 C 0 0 0 0 0 0 -5.7723 -0.9047 -1.1710 C 0 0 0 0 0 0 -6.6774 -0.9228 -0.3532 C 0 0 0 0 0 0 -7.6448 -0.9554 0.7586 C 0 0 0 0 0 0 -8.6015 -2.1659 0.6617 C 0 0 0 0 0 0 -9.5989 -2.0358 -0.5066 C 0 0 0 0 0 0 -10.3963 -0.7237 -0.4136 C 0 0 0 0 0 0 -9.4662 0.4977 -0.3173 C 0 0 0 0 0 0 -8.4698 0.3488 0.8496 C 0 0 0 0 0 0 -6.9108 -1.0828 1.9546 O 0 0 0 0 0 0 2.2872 4.1068 2.1428 H 0 0 0 0 0 0 2.0485 4.2494 -0.3278 H 0 0 0 0 0 0 1.2020 2.3008 -1.6131 H 0 0 0 0 0 0 0.8546 0.0496 2.0622 H 0 0 0 0 0 0 1.6994 2.0046 3.3314 H 0 0 0 0 0 0 -2.0581 -0.8041 1.3536 H 0 0 0 0 0 0 -1.4893 0.7976 0.9981 H 0 0 0 0 0 0 -2.7253 0.8962 -1.1121 H 0 0 0 0 0 0 -3.8084 0.5149 0.2064 H 0 0 0 0 0 0 -1.9478 -1.1813 -2.6570 H 0 0 0 0 0 0 -2.6196 -2.7420 -2.2307 H 0 0 0 0 0 0 -0.2906 -2.5312 -1.3835 H 0 0 0 0 0 0 -1.3997 -2.7365 -0.0673 H 0 0 0 0 0 0 -4.5107 0.0489 -2.5772 H 0 0 0 0 0 0 -4.6898 -1.7027 -2.7495 H 0 0 0 0 0 0 -8.0402 -3.0971 0.5660 H 0 0 0 0 0 0 -9.1734 -2.2590 1.5866 H 0 0 0 0 0 0 -10.2860 -2.8832 -0.5008 H 0 0 0 0 0 0 -9.0735 -2.0806 -1.4611 H 0 0 0 0 0 0 -11.0486 -0.7549 0.4609 H 0 0 0 0 0 0 -11.0548 -0.6246 -1.2780 H 0 0 0 0 0 0 -10.0615 1.4016 -0.1805 H 0 0 0 0 0 0 -8.9316 0.6287 -1.2586 H 0 0 0 0 0 0 -9.0360 0.3628 1.7826 H 0 0 0 0 0 0 -7.8140 1.2205 0.8886 H 0 0 0 0 0 0 -7.5203 -1.1127 2.6804 H 0 0 0 0 0 0 -3.4147 -1.1102 -1.1253 N 0 3 0 0 0 0 -3.7385 -1.7598 -0.4199 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 50 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 50 1 0 0 0 15 16 3 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03980813 > 57.7971 > 0.000138526 > 1 > ZINC03980813-3115 $$$$ ZINC03980814 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.5395 4.0314 0.0163 C 0 0 0 0 0 0 0.5630 3.0910 1.0634 C 0 0 0 0 0 0 -0.3777 2.0436 1.0931 C 0 0 0 0 0 0 -1.3538 1.9325 0.0768 C 0 0 0 0 0 0 -1.3635 2.8727 -0.9760 C 0 0 0 0 0 0 -0.4224 3.9200 -1.0052 C 0 0 0 0 0 0 -2.3901 0.8100 0.0851 C 0 0 0 0 0 0 -2.8785 0.4217 1.4303 N 0 0 0 0 0 0 -2.3506 -0.6854 2.0215 C 0 0 0 0 0 0 -1.4954 -1.4023 1.4985 O 0 0 0 0 0 0 -2.8650 -1.0169 3.3910 C 0 0 0 0 0 0 -2.4117 -2.1557 4.0918 C 0 0 0 0 0 0 -2.9141 -2.4384 5.3765 C 0 0 0 0 0 0 -3.8684 -1.5838 5.9605 C 0 0 0 0 0 0 -4.3201 -0.4472 5.2618 C 0 0 0 0 0 0 -3.8204 -0.1588 3.9749 C 0 0 0 0 0 0 -4.2806 0.9753 3.3000 N 0 0 0 0 0 0 -3.8330 1.2377 2.1077 C 0 0 0 0 0 0 -4.3854 2.7183 1.1736 S 0 0 0 0 0 0 -5.3749 3.5769 2.4258 C 0 0 0 0 0 0 -5.8475 4.9475 1.9124 C 0 0 0 0 0 0 -7.8811 5.2489 3.3188 C 0 0 0 0 0 0 -8.4917 6.0549 4.4791 C 0 0 0 0 0 0 -8.5434 7.5522 4.1486 C 0 0 0 0 0 0 -7.1504 8.0527 3.7449 C 0 0 0 0 0 0 -6.5679 7.2074 2.5986 C 0 0 0 0 0 0 1.2707 4.8268 -0.0121 H 0 0 0 0 0 0 1.3142 3.1637 1.8371 H 0 0 0 0 0 0 -0.3248 1.3205 1.8940 H 0 0 0 0 0 0 -2.0885 2.7919 -1.7732 H 0 0 0 0 0 0 -0.4284 4.6311 -1.8190 H 0 0 0 0 0 0 -3.2257 1.0526 -0.5716 H 0 0 0 0 0 0 -1.9263 -0.0333 -0.4302 H 0 0 0 0 0 0 -1.6786 -2.8138 3.6450 H 0 0 0 0 0 0 -2.5670 -3.3109 5.9121 H 0 0 0 0 0 0 -4.2537 -1.8024 6.9461 H 0 0 0 0 0 0 -5.0528 0.1995 5.7213 H 0 0 0 0 0 0 -6.2132 2.9318 2.6907 H 0 0 0 0 0 0 -4.7599 3.6974 3.3193 H 0 0 0 0 0 0 -4.9675 5.4882 1.5581 H 0 0 0 0 0 0 -6.4989 4.8261 1.0446 H 0 0 0 0 0 0 -8.5394 5.2955 2.4487 H 0 0 0 0 0 0 -7.8316 4.2008 3.6150 H 0 0 0 0 0 0 -7.9142 5.8979 5.3920 H 0 0 0 0 0 0 -9.4984 5.6915 4.6954 H 0 0 0 0 0 0 -8.9133 8.1162 5.0072 H 0 0 0 0 0 0 -9.2533 7.7313 3.3387 H 0 0 0 0 0 0 -6.4837 8.0274 4.6089 H 0 0 0 0 0 0 -7.2094 9.1002 3.4424 H 0 0 0 0 0 0 -5.5623 7.5666 2.3711 H 0 0 0 0 0 0 -7.1618 7.3483 1.6930 H 0 0 0 0 0 0 -6.5286 5.7617 2.9563 N 0 3 0 0 0 0 -5.9593 5.7019 3.7899 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03980814 > 48.5183 > 3.96801e-05 > 1 > ZINC03980814-3116 $$$$ ZINC03980818 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9419 5.5129 0.3117 C 0 0 0 0 0 0 2.2684 4.0245 0.1788 C 0 0 0 0 0 0 1.0462 3.3015 0.1326 O 0 0 0 0 0 0 1.0950 1.9288 0.0447 C 0 0 0 0 0 0 -0.1381 1.2494 0.0651 C 0 0 0 0 0 0 -0.1926 -0.1540 -0.0218 C 0 0 0 0 0 0 0.9981 -0.9012 -0.1400 C 0 0 0 0 0 0 2.2399 -0.2307 -0.1523 C 0 0 0 0 0 0 2.2891 1.1743 -0.0619 C 0 0 0 0 0 0 0.9451 -2.4122 -0.2598 C 0 0 0 0 0 0 0.0195 -2.4672 -2.5708 C 0 0 0 0 0 0 0.3500 -2.8213 -4.0320 C 0 0 0 0 0 0 0.7358 -4.2374 -4.1476 N 0 0 0 0 0 0 1.7916 -4.6808 -3.2228 C 0 0 0 0 0 0 1.4358 -4.2985 -1.7749 C 0 0 0 0 0 0 -0.3795 -5.3893 -4.8111 S 0 0 0 0 0 0 -1.0894 -4.7048 -5.8984 O 0 0 0 0 0 0 0.3826 -6.6221 -5.0440 O 0 0 0 0 0 0 -1.5288 -5.6720 -3.4663 C 0 0 0 0 0 0 -1.2728 -6.6964 -2.5333 C 0 0 0 0 0 0 -2.1584 -6.8930 -1.4546 C 0 0 0 0 0 0 -3.2950 -6.0700 -1.3182 C 0 0 0 0 0 0 -3.5553 -5.0562 -2.2629 C 0 0 0 0 0 0 -2.6718 -4.8573 -3.3429 C 0 0 0 0 0 0 1.3731 5.7087 1.2209 H 0 0 0 0 0 0 2.8521 6.1116 0.3515 H 0 0 0 0 0 0 1.3493 5.8609 -0.5346 H 0 0 0 0 0 0 2.8698 3.7042 1.0311 H 0 0 0 0 0 0 2.8459 3.8565 -0.7315 H 0 0 0 0 0 0 -1.0514 1.8214 0.1562 H 0 0 0 0 0 0 -1.1584 -0.6389 0.0075 H 0 0 0 0 0 0 3.1703 -0.7768 -0.2201 H 0 0 0 0 0 0 3.2559 1.6560 -0.0714 H 0 0 0 0 0 0 1.7312 -2.8246 0.3759 H 0 0 0 0 0 0 -0.0002 -2.7934 0.1324 H 0 0 0 0 0 0 -0.8993 -2.9621 -2.2533 H 0 0 0 0 0 0 -0.1737 -1.3949 -2.5165 H 0 0 0 0 0 0 1.1679 -2.2028 -4.4055 H 0 0 0 0 0 0 -0.5024 -2.6063 -4.6797 H 0 0 0 0 0 0 2.7361 -4.2252 -3.5252 H 0 0 0 0 0 0 1.9425 -5.7589 -3.3081 H 0 0 0 0 0 0 2.2736 -4.5596 -1.1256 H 0 0 0 0 0 0 0.5810 -4.8790 -1.4247 H 0 0 0 0 0 0 -0.4101 -7.3357 -2.6594 H 0 0 0 0 0 0 -1.9801 -7.6882 -0.7434 H 0 0 0 0 0 0 -3.9848 -6.2347 -0.5009 H 0 0 0 0 0 0 -4.4444 -4.4473 -2.1695 H 0 0 0 0 0 0 -2.8732 -4.0970 -4.0846 H 0 0 0 0 0 0 1.1394 -2.8463 -1.6660 N 0 3 0 0 0 0 1.9546 -2.3531 -2.0021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03980818 > 10.3698 > 7.02951e-05 > 1 > ZINC03980818-3117 $$$$ ZINC03980819 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.7041 -2.0226 -1.8250 C 0 0 0 0 0 0 -1.5211 -0.6126 -1.8217 O 0 0 0 0 0 0 -0.4562 -0.0798 -1.1267 C 0 0 0 0 0 0 0.5265 -0.8848 -0.4970 C 0 0 0 0 0 0 1.6314 -0.3026 0.1490 C 0 0 0 0 0 0 1.7804 1.0935 0.1699 C 0 0 0 0 0 0 0.8099 1.9107 -0.4427 C 0 0 0 0 0 0 -0.3186 1.3355 -1.0737 C 0 0 0 0 0 0 -1.2035 2.2167 -1.6639 O 0 0 0 0 0 0 -2.5941 1.9288 -1.5412 C 0 0 0 0 0 0 0.9765 3.4202 -0.4357 C 0 0 0 0 0 0 2.1114 3.5426 -2.6494 C 0 0 0 0 0 0 2.0299 4.1112 -4.0799 C 0 0 0 0 0 0 1.8429 5.5673 -4.0182 N 0 0 0 0 0 0 0.6096 5.9344 -3.3136 C 0 0 0 0 0 0 0.6703 5.4186 -1.8651 C 0 0 0 0 0 0 2.8208 6.4814 -4.2396 C 0 0 0 0 0 0 2.7425 7.6326 -3.8191 O 0 0 0 0 0 0 4.0388 6.0342 -4.9993 C 0 0 0 0 0 0 3.8842 5.6614 -6.3547 C 0 0 0 0 0 0 4.9822 5.2081 -7.1062 C 0 0 0 0 0 0 6.2508 5.1237 -6.5090 C 0 0 0 0 0 0 6.4288 5.5036 -5.1641 C 0 0 0 0 0 0 5.3283 5.9736 -4.3958 C 0 0 0 0 0 0 5.5611 6.3554 -3.0488 C 0 0 0 0 0 0 6.8479 6.2657 -2.4847 C 0 0 0 0 0 0 7.9245 5.7921 -3.2543 C 0 0 0 0 0 0 7.7145 5.4137 -4.5920 C 0 0 0 0 0 0 -0.8736 -2.5327 -2.3149 H 0 0 0 0 0 0 -1.8248 -2.4137 -0.8137 H 0 0 0 0 0 0 -2.6102 -2.2657 -2.3800 H 0 0 0 0 0 0 0.4648 -1.9628 -0.5030 H 0 0 0 0 0 0 2.3701 -0.9351 0.6228 H 0 0 0 0 0 0 2.6404 1.5217 0.6664 H 0 0 0 0 0 0 -3.1584 2.8613 -1.5485 H 0 0 0 0 0 0 -2.9475 1.3323 -2.3828 H 0 0 0 0 0 0 -2.8329 1.4097 -0.6110 H 0 0 0 0 0 0 0.1530 3.8355 0.1483 H 0 0 0 0 0 0 1.8995 3.7124 0.0684 H 0 0 0 0 0 0 3.0347 3.8825 -2.1755 H 0 0 0 0 0 0 2.1722 2.4540 -2.7009 H 0 0 0 0 0 0 1.1876 3.6710 -4.6165 H 0 0 0 0 0 0 2.9146 3.8023 -4.6374 H 0 0 0 0 0 0 -0.2413 5.4983 -3.8396 H 0 0 0 0 0 0 0.4273 7.0118 -3.3219 H 0 0 0 0 0 0 -0.2739 5.6350 -1.3620 H 0 0 0 0 0 0 1.4481 5.9560 -1.3182 H 0 0 0 0 0 0 2.9156 5.7277 -6.8301 H 0 0 0 0 0 0 4.8557 4.9299 -8.1432 H 0 0 0 0 0 0 7.0910 4.7762 -7.0938 H 0 0 0 0 0 0 4.7713 6.7468 -2.4263 H 0 0 0 0 0 0 7.0151 6.5741 -1.4625 H 0 0 0 0 0 0 8.9144 5.7306 -2.8244 H 0 0 0 0 0 0 8.5503 5.0606 -5.1794 H 0 0 0 0 0 0 0.9459 3.9581 -1.8180 N 0 3 0 0 0 0 0.1322 3.5011 -2.2193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 55 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 55 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03980819 > 64.0362 > 8.64419e-05 > 1 > ZINC03980819-3118 $$$$ ZINC03980828 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.0022 3.3283 -7.9455 C 0 0 0 0 0 0 -5.0761 3.1649 -6.8605 C 0 0 0 0 0 0 -5.8032 4.4917 -6.5792 C 0 0 0 0 0 0 -6.8472 4.3401 -5.4581 C 0 0 0 0 0 0 -5.5515 2.4944 -4.4560 C 0 0 0 0 0 0 -4.4795 2.6184 -5.5518 C 0 0 0 0 0 0 -7.1450 3.7808 -3.0485 C 0 0 0 0 0 0 -6.5541 3.8343 -1.7095 N 0 0 0 0 0 0 -7.2113 3.4507 -0.5318 C 0 0 0 0 0 0 -8.4706 2.8390 -0.3721 C 0 0 0 0 0 0 -8.9092 2.5713 0.9437 C 0 0 0 0 0 0 -8.1079 2.9175 2.0582 C 0 0 0 0 0 0 -6.8509 3.5351 1.8763 C 0 0 0 0 0 0 -6.4191 3.7865 0.5620 C 0 0 0 0 0 0 -5.1283 4.4418 0.1266 C 0 0 2 0 0 0 -5.3709 4.3971 -1.4034 C 0 0 0 0 0 0 -4.5944 4.8446 -2.2500 O 0 0 0 0 0 0 -3.8996 3.6213 0.5938 C 0 0 0 0 0 0 -2.5449 4.0532 0.0112 C 0 0 0 0 0 0 -2.3557 5.2419 -0.2498 O 0 0 0 0 0 0 -1.5373 2.9900 -0.2575 C 0 0 0 0 0 0 -1.5938 1.7238 0.3746 C 0 0 0 0 0 0 -0.6156 0.7471 0.1017 C 0 0 0 0 0 0 0.4321 1.0275 -0.7948 C 0 0 0 0 0 0 0.5080 2.2893 -1.4129 C 0 0 0 0 0 0 -0.4688 3.2669 -1.1409 C 0 0 0 0 0 0 -5.0684 5.7849 0.5655 O 0 0 0 0 0 0 -3.2286 4.0375 -7.6474 H 0 0 0 0 0 0 -3.5106 2.3789 -8.1633 H 0 0 0 0 0 0 -4.4344 3.6880 -8.8806 H 0 0 0 0 0 0 -5.8076 2.4442 -7.2324 H 0 0 0 0 0 0 -6.2917 4.8470 -7.4887 H 0 0 0 0 0 0 -5.0785 5.2623 -6.3082 H 0 0 0 0 0 0 -7.6556 3.6829 -5.7844 H 0 0 0 0 0 0 -7.2945 5.3155 -5.2576 H 0 0 0 0 0 0 -5.0817 2.1452 -3.5348 H 0 0 0 0 0 0 -6.2885 1.7401 -4.7382 H 0 0 0 0 0 0 -4.0234 1.6426 -5.7305 H 0 0 0 0 0 0 -3.6721 3.2685 -5.2080 H 0 0 0 0 0 0 -7.7977 2.9103 -3.1273 H 0 0 0 0 0 0 -7.8028 4.6502 -3.1033 H 0 0 0 0 0 0 -9.1027 2.5782 -1.2080 H 0 0 0 0 0 0 -9.8714 2.1058 1.1073 H 0 0 0 0 0 0 -8.4652 2.7167 3.0590 H 0 0 0 0 0 0 -6.2431 3.8195 2.7241 H 0 0 0 0 0 0 -4.0716 2.5828 0.3144 H 0 0 0 0 0 0 -3.8290 3.6435 1.6810 H 0 0 0 0 0 0 -2.3669 1.4839 1.0897 H 0 0 0 0 0 0 -0.6588 -0.2160 0.5911 H 0 0 0 0 0 0 1.1874 0.2806 -0.9962 H 0 0 0 0 0 0 1.3228 2.5111 -2.0879 H 0 0 0 0 0 0 -0.3901 4.2366 -1.6141 H 0 0 0 0 0 0 -4.2607 6.1623 0.2297 H 0 0 0 0 0 0 -6.2252 3.7993 -4.2210 N 0 3 0 0 0 0 -5.4878 4.4499 -3.9561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 54 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 54 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 54 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03980828 > 15_S_27_16_14_18 > 63.333 > 0.000101858 > 1 > 15_S_27_16_14_18 > 15_S_27_16_14_18 > ZINC03980828-3119 $$$$ ZINC03980829 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.6475 0.8237 0.0822 C 0 0 0 0 0 0 -0.2219 1.2417 1.2766 C 0 0 0 0 0 0 -0.9116 2.5935 1.0298 C 0 0 0 0 0 0 -1.7499 3.0335 2.2432 C 0 0 0 0 0 0 -0.2722 1.7717 3.7608 C 0 0 0 0 0 0 0.5973 1.3176 2.5754 C 0 0 0 0 0 0 -1.6700 3.5958 4.6666 C 0 0 0 0 0 0 -2.0731 4.9971 4.6322 N 0 0 0 0 0 0 -1.2109 6.0776 4.8578 C 0 0 0 0 0 0 0.1238 6.0763 5.3100 C 0 0 0 0 0 0 0.7749 7.3237 5.4339 C 0 0 0 0 0 0 0.1032 8.5262 5.1064 C 0 0 0 0 0 0 -1.2353 8.5034 4.6560 C 0 0 0 0 0 0 -1.8779 7.2576 4.5482 C 0 0 0 0 0 0 -3.2904 6.9849 4.0808 C 0 0 1 0 0 0 -3.2678 5.4414 4.2042 C 0 0 0 0 0 0 -4.1801 4.7057 3.8348 O 0 0 0 0 0 0 -4.3329 7.6722 4.9979 C 0 0 0 0 0 0 -5.8052 7.3337 4.7144 C 0 0 0 0 0 0 -6.1384 7.0135 3.5721 O 0 0 0 0 0 0 -6.7616 7.3988 5.8543 C 0 0 0 0 0 0 -6.4593 8.0942 7.0507 C 0 0 0 0 0 0 -7.3959 8.1442 8.1022 C 0 0 0 0 0 0 -8.6444 7.5093 7.9671 C 0 0 0 0 0 0 -8.9607 6.8296 6.7764 C 0 0 0 0 0 0 -8.0258 6.7793 5.7242 C 0 0 0 0 0 0 -3.4401 7.3488 2.7212 O 0 0 0 0 0 0 1.1106 -0.1500 0.2499 H 0 0 0 0 0 0 1.4480 1.5398 -0.1088 H 0 0 0 0 0 0 0.0545 0.7438 -0.8303 H 0 0 0 0 0 0 -0.9944 0.4795 1.4000 H 0 0 0 0 0 0 -0.1666 3.3567 0.7966 H 0 0 0 0 0 0 -1.5546 2.5257 0.1498 H 0 0 0 0 0 0 -2.5955 2.3565 2.3814 H 0 0 0 0 0 0 -2.1710 4.0159 2.0265 H 0 0 0 0 0 0 -1.0324 1.0169 3.9737 H 0 0 0 0 0 0 0.3538 1.8456 4.6519 H 0 0 0 0 0 0 1.0324 0.3404 2.7948 H 0 0 0 0 0 0 1.4404 1.9992 2.4466 H 0 0 0 0 0 0 -2.5454 2.9650 4.8401 H 0 0 0 0 0 0 -1.0554 3.4698 5.5592 H 0 0 0 0 0 0 0.6519 5.1712 5.5708 H 0 0 0 0 0 0 1.7981 7.3677 5.7817 H 0 0 0 0 0 0 0.6194 9.4721 5.1995 H 0 0 0 0 0 0 -1.7493 9.4174 4.3918 H 0 0 0 0 0 0 -4.1151 7.3848 6.0260 H 0 0 0 0 0 0 -4.2173 8.7544 4.9445 H 0 0 0 0 0 0 -5.5210 8.6126 7.1809 H 0 0 0 0 0 0 -7.1625 8.6787 9.0123 H 0 0 0 0 0 0 -9.3645 7.5526 8.7722 H 0 0 0 0 0 0 -9.9241 6.3516 6.6674 H 0 0 0 0 0 0 -8.2868 6.2594 4.8121 H 0 0 0 0 0 0 -4.3348 7.1300 2.4726 H 0 0 0 0 0 0 -0.9263 3.0795 3.4851 N 0 3 0 0 0 0 -0.1839 3.7427 3.3065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 54 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 54 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 54 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03980829 > 15_R_27_16_14_18 > 65.2871 > 5.31017e-05 > 1 > 15_R_27_16_14_18 > 15_R_27_16_14_18 > ZINC03980829-3120 $$$$ ZINC03980830 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 0.7928 1.7604 -1.6557 C 0 0 0 0 0 0 -0.4463 1.1021 -1.5361 C 0 0 0 0 0 0 -1.5758 1.8016 -1.0690 C 0 0 0 0 0 0 -1.4680 3.1644 -0.7228 C 0 0 0 0 0 0 -2.5957 3.8704 -0.2586 C 0 0 0 0 0 0 -2.4756 5.2342 0.0684 C 0 0 0 0 0 0 -1.2346 5.8937 -0.0254 C 0 0 0 0 0 0 -0.1041 5.1879 -0.4825 C 0 0 0 0 0 0 -0.2190 3.8277 -0.8405 C 0 0 0 0 0 0 0.9078 3.1201 -1.3068 C 0 0 0 0 0 0 -3.9316 6.1494 0.5614 S 0 0 0 0 0 0 -4.9082 5.2098 1.1254 O 0 0 0 0 0 0 -3.5067 7.3507 1.2900 O 0 0 0 0 0 0 -4.5847 6.6936 -0.9519 N 0 0 0 0 0 0 -3.9606 7.8257 -1.6562 C 0 0 0 0 0 0 -3.1289 7.3273 -2.8524 C 0 0 0 0 0 0 -4.4944 5.3057 -3.0038 C 0 0 0 0 0 0 -5.3451 5.7648 -1.8048 C 0 0 0 0 0 0 -3.2476 6.0674 -4.9963 C 0 0 0 0 0 0 -3.1575 7.2145 -6.0265 C 0 0 1 0 0 0 -2.5979 8.0479 -5.5992 H 0 0 0 0 0 0 -2.4518 6.7829 -7.3505 C 0 0 0 0 0 0 -3.4808 7.1601 -8.4398 C 0 0 1 0 0 0 -3.3327 6.7143 -9.4250 H 0 0 0 0 0 0 -4.7737 6.7644 -7.7229 C 0 0 0 0 0 0 -4.5311 7.7223 -6.5487 C 0 0 2 0 0 0 -5.3508 7.7994 -5.8342 H 0 0 0 0 0 0 -4.2687 9.0016 -7.3167 C 0 0 0 0 0 0 -3.6339 8.6655 -8.4411 C 0 0 0 0 0 0 1.6603 1.2173 -2.0044 H 0 0 0 0 0 0 -0.5259 0.0548 -1.7925 H 0 0 0 0 0 0 -2.5167 1.2792 -0.9690 H 0 0 0 0 0 0 -3.5522 3.3789 -0.1513 H 0 0 0 0 0 0 -1.1543 6.9337 0.2587 H 0 0 0 0 0 0 0.8516 5.6897 -0.5474 H 0 0 0 0 0 0 1.8682 3.6089 -1.3912 H 0 0 0 0 0 0 -4.7447 8.5093 -1.9861 H 0 0 0 0 0 0 -3.3360 8.4008 -0.9695 H 0 0 0 0 0 0 -2.2559 6.7721 -2.5066 H 0 0 0 0 0 0 -2.7462 8.1953 -3.3895 H 0 0 0 0 0 0 -3.6769 4.6631 -2.6746 H 0 0 0 0 0 0 -5.1181 4.6974 -3.6616 H 0 0 0 0 0 0 -5.6815 4.9043 -1.2229 H 0 0 0 0 0 0 -6.2538 6.2654 -2.1435 H 0 0 0 0 0 0 -2.2491 5.6976 -4.7536 H 0 0 0 0 0 0 -3.7711 5.2270 -5.4549 H 0 0 0 0 0 0 -1.5003 7.2966 -7.5004 H 0 0 0 0 0 0 -2.2495 5.7107 -7.3775 H 0 0 0 0 0 0 -4.8247 5.7077 -7.4570 H 0 0 0 0 0 0 -5.6670 7.0153 -8.3010 H 0 0 0 0 0 0 -4.5313 9.9966 -6.9840 H 0 0 0 0 0 0 -3.2700 9.3221 -9.2201 H 0 0 0 0 0 0 -3.9508 6.4710 -3.7505 N 0 3 0 0 0 0 -4.7493 7.0208 -4.0352 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 53 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03980830 > 20_S_19_26_22_21 > 23_R_29_22_25_24 > 26_R_20_28_25_27 > 71.6099 > 9.207e-05 > 1 > 20_S_19_26_22_21 > 23_R_29_22_25_24 > 26_R_20_28_25_27 > 20_S_19_26_22_21 > 23_R_29_22_25_24 > 26_R_20_28_25_27 > ZINC03980830-3121 $$$$ ZINC03980841 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.1665 1.7157 -0.0604 C 0 0 0 0 0 0 -0.3602 0.1837 -0.0344 C 0 0 1 0 0 0 -0.0019 -0.2209 -0.9838 H 0 0 0 0 0 0 0.5209 -0.4573 1.0717 C 0 0 0 0 0 0 2.0316 -0.1944 0.9340 C 0 0 0 0 0 0 2.8213 -1.0265 1.9233 C 0 0 0 0 0 0 3.0270 -0.5563 3.2377 C 0 0 0 0 0 0 3.7496 -1.3356 4.1617 C 0 0 0 0 0 0 4.2683 -2.5864 3.7758 C 0 0 0 0 0 0 4.0659 -3.0577 2.4646 C 0 0 0 0 0 0 3.3435 -2.2800 1.5391 C 0 0 0 0 0 0 -2.1749 -1.4304 0.7354 C 0 0 0 0 0 0 -3.6980 -1.5755 0.9158 C 0 0 0 0 0 0 -4.3972 -1.3817 -0.3625 N 0 0 0 0 0 0 -4.0428 -0.1531 -1.0869 C 0 0 0 0 0 0 -2.5165 -0.0464 -1.2440 C 0 0 0 0 0 0 -5.0294 -2.7496 -1.2232 S 0 0 0 0 0 0 -5.5490 -3.6759 -0.2101 O 0 0 0 0 0 0 -5.8854 -2.2135 -2.2885 O 0 0 0 0 0 0 -3.5730 -3.4780 -1.9705 C 0 0 0 0 0 0 -3.1703 -3.0697 -3.2576 C 0 0 0 0 0 0 -2.0030 -3.6161 -3.8280 C 0 0 0 0 0 0 -1.2500 -4.5696 -3.1126 C 0 0 0 0 0 0 -1.6655 -4.9869 -1.8316 C 0 0 0 0 0 0 -2.8326 -4.4427 -1.2587 C 0 0 0 0 0 0 0.8672 1.9850 -0.2804 H 0 0 0 0 0 0 -0.7647 2.2094 -0.8255 H 0 0 0 0 0 0 -0.4195 2.1708 0.8986 H 0 0 0 0 0 0 0.1968 -0.1322 2.0620 H 0 0 0 0 0 0 0.4096 -1.5422 1.0447 H 0 0 0 0 0 0 2.3741 -0.4268 -0.0757 H 0 0 0 0 0 0 2.2688 0.8561 1.1069 H 0 0 0 0 0 0 2.6395 0.4038 3.5466 H 0 0 0 0 0 0 3.9124 -0.9734 5.1671 H 0 0 0 0 0 0 4.8273 -3.1816 4.4843 H 0 0 0 0 0 0 4.4717 -4.0152 2.1697 H 0 0 0 0 0 0 3.2016 -2.6529 0.5351 H 0 0 0 0 0 0 -1.7724 -2.2653 0.1602 H 0 0 0 0 0 0 -1.7389 -1.4927 1.7329 H 0 0 0 0 0 0 -4.0745 -0.8453 1.6342 H 0 0 0 0 0 0 -3.9412 -2.5539 1.3354 H 0 0 0 0 0 0 -4.4403 0.7049 -0.5421 H 0 0 0 0 0 0 -4.5302 -0.1359 -2.0639 H 0 0 0 0 0 0 -2.2901 0.8972 -1.7403 H 0 0 0 0 0 0 -2.1492 -0.8304 -1.9077 H 0 0 0 0 0 0 -3.7662 -2.3534 -3.8059 H 0 0 0 0 0 0 -1.6952 -3.3216 -4.8222 H 0 0 0 0 0 0 -0.3647 -5.0025 -3.5594 H 0 0 0 0 0 0 -1.0998 -5.7398 -1.2996 H 0 0 0 0 0 0 -3.1717 -4.7711 -0.2861 H 0 0 0 0 0 0 -1.8241 -0.1375 0.0744 N 0 3 0 0 0 0 -2.2299 0.5762 0.6637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03980841 > 2_S_51_4_1_3 > 26.7438 > 8.93259e-05 > 1 > 2_S_51_4_1_3 > 2_S_51_4_1_3 > ZINC03980841-3122 $$$$ ZINC03980842 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.0875 -1.5381 -3.2608 C 0 0 0 0 0 0 5.7424 -1.2985 -1.7756 C 0 0 2 0 0 0 5.7221 -2.2794 -1.2959 H 0 0 0 0 0 0 4.3200 -0.7185 -1.6211 C 0 0 0 0 0 0 3.7965 -0.7059 -0.1737 C 0 0 0 0 0 0 2.4014 -0.1239 -0.0972 C 0 0 0 0 0 0 1.2788 -0.9508 -0.3140 C 0 0 0 0 0 0 -0.0199 -0.4099 -0.2521 C 0 0 0 0 0 0 -0.2013 0.9582 0.0262 C 0 0 0 0 0 0 0.9165 1.7862 0.2430 C 0 0 0 0 0 0 2.2163 1.2475 0.1813 C 0 0 0 0 0 0 7.0988 0.8291 -1.7142 C 0 0 0 0 0 0 7.9771 1.6884 -0.7877 C 0 0 0 0 0 0 9.1679 0.9345 -0.3609 N 0 0 0 0 0 0 8.9001 -0.3935 0.2160 C 0 0 0 0 0 0 8.0018 -1.2204 -0.7220 C 0 0 0 0 0 0 10.7093 1.2689 -1.0856 S 0 0 0 0 0 0 10.7634 2.7199 -1.3007 O 0 0 0 0 0 0 11.7129 0.5727 -0.2713 O 0 0 0 0 0 0 10.6023 0.4572 -2.6796 C 0 0 0 0 0 0 11.0030 -0.8877 -2.8058 C 0 0 0 0 0 0 10.8776 -1.5379 -4.0501 C 0 0 0 0 0 0 10.3600 -0.8394 -5.1600 C 0 0 0 0 0 0 9.9770 0.5115 -5.0334 C 0 0 0 0 0 0 10.1014 1.1645 -3.7905 C 0 0 0 0 0 0 7.0817 -1.9657 -3.3947 H 0 0 0 0 0 0 5.3839 -2.2423 -3.7085 H 0 0 0 0 0 0 6.0316 -0.6249 -3.8547 H 0 0 0 0 0 0 3.6308 -1.3224 -2.2153 H 0 0 0 0 0 0 4.2527 0.2828 -2.0476 H 0 0 0 0 0 0 4.4462 -0.1245 0.4806 H 0 0 0 0 0 0 3.7736 -1.7184 0.2336 H 0 0 0 0 0 0 1.4006 -2.0031 -0.5278 H 0 0 0 0 0 0 -0.8801 -1.0437 -0.4159 H 0 0 0 0 0 0 -1.1990 1.3717 0.0757 H 0 0 0 0 0 0 0.7720 2.8354 0.4595 H 0 0 0 0 0 0 3.0604 1.8986 0.3532 H 0 0 0 0 0 0 7.6133 0.6582 -2.6599 H 0 0 0 0 0 0 6.1939 1.3884 -1.9526 H 0 0 0 0 0 0 7.4211 1.9992 0.0984 H 0 0 0 0 0 0 8.2732 2.6117 -1.2899 H 0 0 0 0 0 0 8.4287 -0.2632 1.1916 H 0 0 0 0 0 0 9.8376 -0.9190 0.4090 H 0 0 0 0 0 0 7.7492 -2.1595 -0.2266 H 0 0 0 0 0 0 8.5447 -1.4870 -1.6290 H 0 0 0 0 0 0 11.4173 -1.4079 -1.9535 H 0 0 0 0 0 0 11.1974 -2.5652 -4.1608 H 0 0 0 0 0 0 10.2819 -1.3338 -6.1193 H 0 0 0 0 0 0 9.6080 1.0506 -5.8955 H 0 0 0 0 0 0 9.8291 2.2057 -3.6874 H 0 0 0 0 0 0 6.7636 -0.4694 -1.0650 N 0 3 0 0 0 0 6.3529 -0.2300 -0.1737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03980842 > 2_R_51_4_1_3 > 25.6137 > 7.39208e-05 > 1 > 2_R_51_4_1_3 > 2_R_51_4_1_3 > ZINC03980842-3123 $$$$ ZINC03980843 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.0253 1.6954 0.2938 C 0 0 0 0 0 0 0.1333 0.1716 0.4886 C 0 0 1 0 0 0 -0.8476 -0.2446 0.7299 H 0 0 0 0 0 0 0.5768 -0.5034 -0.8374 C 0 0 0 0 0 0 -0.3849 -0.3019 -2.0227 C 0 0 0 0 0 0 0.0160 -1.1647 -3.2012 C 0 0 0 0 0 0 0.9664 -0.6941 -4.1321 C 0 0 0 0 0 0 1.3493 -1.5020 -5.2202 C 0 0 0 0 0 0 0.7848 -2.7817 -5.3814 C 0 0 0 0 0 0 -0.1645 -3.2537 -4.4549 C 0 0 0 0 0 0 -0.5488 -2.4474 -3.3660 C 0 0 0 0 0 0 1.8125 -1.3743 1.6184 C 0 0 0 0 0 0 2.8013 -1.4749 2.7961 C 0 0 0 0 0 0 2.1159 -1.2564 4.0784 N 0 0 0 0 0 0 1.2999 -0.0364 4.1469 C 0 0 0 0 0 0 0.3241 0.0194 2.9593 C 0 0 0 0 0 0 1.7626 -2.5998 5.1194 S 0 0 0 0 0 0 2.8949 -3.5268 5.0053 O 0 0 0 0 0 0 1.3572 -2.0322 6.4110 O 0 0 0 0 0 0 0.3296 -3.3510 4.3502 C 0 0 0 0 0 0 -0.9634 -2.9734 4.7596 C 0 0 0 0 0 0 -2.0897 -3.5236 4.1151 C 0 0 0 0 0 0 -1.9244 -4.4560 3.0592 C 0 0 0 0 0 0 -0.6216 -4.8344 2.6737 C 0 0 0 0 0 0 0.5064 -4.2938 3.3209 C 0 0 0 0 0 0 -2.9649 -5.0259 2.3637 O 0 0 0 0 0 0 -4.2804 -4.8772 2.8813 C 0 0 0 0 0 0 0.9042 2.1582 -0.0417 H 0 0 0 0 0 0 -0.7861 1.9266 -0.4526 H 0 0 0 0 0 0 -0.3403 2.2117 1.2000 H 0 0 0 0 0 0 1.5721 -0.1649 -1.1309 H 0 0 0 0 0 0 0.6410 -1.5830 -0.6949 H 0 0 0 0 0 0 -1.4084 -0.5497 -1.7366 H 0 0 0 0 0 0 -0.3986 0.7384 -2.3502 H 0 0 0 0 0 0 1.4044 0.2877 -4.0242 H 0 0 0 0 0 0 2.0730 -1.1398 -5.9368 H 0 0 0 0 0 0 1.0756 -3.3993 -6.2197 H 0 0 0 0 0 0 -0.6010 -4.2340 -4.5851 H 0 0 0 0 0 0 -1.2824 -2.8218 -2.6666 H 0 0 0 0 0 0 1.1268 -2.2222 1.6148 H 0 0 0 0 0 0 2.4083 -1.4454 0.7078 H 0 0 0 0 0 0 3.5979 -0.7357 2.6961 H 0 0 0 0 0 0 3.2999 -2.4464 2.7940 H 0 0 0 0 0 0 1.9614 0.8315 4.1508 H 0 0 0 0 0 0 0.7550 0.0010 5.0926 H 0 0 0 0 0 0 -0.2314 0.9555 3.0179 H 0 0 0 0 0 0 -0.4178 -0.7762 3.0428 H 0 0 0 0 0 0 -1.0862 -2.2697 5.5710 H 0 0 0 0 0 0 -3.0708 -3.2204 4.4501 H 0 0 0 0 0 0 -0.4929 -5.5618 1.8840 H 0 0 0 0 0 0 1.5028 -4.6013 3.0366 H 0 0 0 0 0 0 -4.3471 -5.2258 3.9131 H 0 0 0 0 0 0 -4.6156 -3.8409 2.8275 H 0 0 0 0 0 0 -4.9705 -5.4766 2.2873 H 0 0 0 0 0 0 1.0414 -0.0955 1.6559 N 0 3 0 0 0 0 1.7417 0.6330 1.6457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 55 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 55 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03980843 > 2_S_55_4_1_3 > 24.873 > 7.71617e-05 > 1 > 2_S_55_4_1_3 > 2_S_55_4_1_3 > ZINC03980843-3124 $$$$ ZINC03980844 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.3746 3.5261 1.0485 C 0 0 0 0 0 0 0.6919 3.3263 -0.0486 C 0 0 2 0 0 0 1.5250 3.9863 0.2026 H 0 0 0 0 0 0 0.1707 3.7996 -1.4227 C 0 0 0 0 0 0 1.2538 3.8896 -2.5125 C 0 0 0 0 0 0 0.6746 4.3597 -3.8295 C 0 0 0 0 0 0 0.2466 3.4224 -4.7944 C 0 0 0 0 0 0 -0.2992 3.8649 -6.0150 C 0 0 0 0 0 0 -0.4201 5.2432 -6.2752 C 0 0 0 0 0 0 0.0053 6.1803 -5.3147 C 0 0 0 0 0 0 0.5516 5.7403 -4.0936 C 0 0 0 0 0 0 0.2020 0.8543 -0.2394 C 0 0 0 0 0 0 0.8603 -0.5352 -0.4152 C 0 0 0 0 0 0 1.8558 -0.7834 0.6441 N 0 0 0 0 0 0 2.8761 0.2731 0.7266 C 0 0 0 0 0 0 2.1882 1.6231 0.9909 C 0 0 0 0 0 0 1.2684 -1.4101 2.1505 S 0 0 0 0 0 0 2.3990 -1.3747 3.0849 O 0 0 0 0 0 0 0.0367 -0.6655 2.4457 O 0 0 0 0 0 0 0.8875 -3.1209 1.7786 C 0 0 0 0 0 0 -0.3696 -3.6508 2.1244 C 0 0 0 0 0 0 -0.6776 -4.9879 1.8006 C 0 0 0 0 0 0 0.2709 -5.7974 1.1240 C 0 0 0 0 0 0 1.5234 -5.2463 0.7819 C 0 0 0 0 0 0 1.8366 -3.9116 1.1057 C 0 0 0 0 0 0 0.0547 -7.1081 0.7652 O 0 0 0 0 0 0 -1.1587 -7.7268 1.1697 C 0 0 0 0 0 0 -0.0266 3.2058 2.0311 H 0 0 0 0 0 0 -0.6372 4.5814 1.1406 H 0 0 0 0 0 0 -1.3017 2.9942 0.8316 H 0 0 0 0 0 0 -0.6534 3.1747 -1.7683 H 0 0 0 0 0 0 -0.2633 4.7950 -1.3060 H 0 0 0 0 0 0 2.0414 4.5830 -2.2115 H 0 0 0 0 0 0 1.7364 2.9259 -2.6754 H 0 0 0 0 0 0 0.3326 2.3613 -4.6140 H 0 0 0 0 0 0 -0.6251 3.1492 -6.7566 H 0 0 0 0 0 0 -0.8376 5.5825 -7.2129 H 0 0 0 0 0 0 -0.0872 7.2381 -5.5177 H 0 0 0 0 0 0 0.8737 6.4726 -3.3670 H 0 0 0 0 0 0 -0.4353 1.0449 -1.1028 H 0 0 0 0 0 0 -0.4629 0.8528 0.6231 H 0 0 0 0 0 0 0.1006 -1.3197 -0.3967 H 0 0 0 0 0 0 1.3496 -0.6095 -1.3877 H 0 0 0 0 0 0 3.5981 0.0472 1.5138 H 0 0 0 0 0 0 3.4498 0.2976 -0.2011 H 0 0 0 0 0 0 1.6806 1.6049 1.9575 H 0 0 0 0 0 0 2.9506 2.4013 1.0541 H 0 0 0 0 0 0 -1.0906 -3.0338 2.6411 H 0 0 0 0 0 0 -1.6472 -5.3708 2.0820 H 0 0 0 0 0 0 2.2504 -5.8615 0.2706 H 0 0 0 0 0 0 2.7994 -3.4954 0.8485 H 0 0 0 0 0 0 -1.2679 -7.7211 2.2552 H 0 0 0 0 0 0 -2.0242 -7.2424 0.7160 H 0 0 0 0 0 0 -1.1572 -8.7675 0.8453 H 0 0 0 0 0 0 1.2263 1.9307 -0.1028 N 0 3 0 0 0 0 1.7802 1.8850 -0.9450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 55 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 55 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03980844 > 2_R_55_4_1_3 > 18.3443 > 9.73914e-05 > 1 > 2_R_55_4_1_3 > 2_R_55_4_1_3 > ZINC03980844-3125 $$$$ ZINC03980855 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.4361 -4.5432 -3.5664 C 0 0 0 0 0 0 -0.5110 -3.9605 -2.2728 O 0 0 0 0 0 0 -0.3049 -4.7866 -1.1880 C 0 0 0 0 0 0 -0.4203 -6.1974 -1.2451 C 0 0 0 0 0 0 -0.2061 -6.9793 -0.0936 C 0 0 0 0 0 0 0.1258 -6.3651 1.1276 C 0 0 0 0 0 0 0.2407 -4.9652 1.1994 C 0 0 0 0 0 0 0.0215 -4.1766 0.0471 C 0 0 0 0 0 0 0.1507 -2.7571 0.1205 N 0 0 0 0 0 0 1.4075 -2.2394 0.0382 C 0 0 0 0 0 0 2.4359 -2.9221 0.0211 O 0 0 0 0 0 0 1.5087 -0.7423 -0.0117 C 0 0 0 0 0 0 2.7588 -0.0916 -0.0982 C 0 0 0 0 0 0 2.8191 1.3143 -0.1504 C 0 0 0 0 0 0 1.6314 2.0694 -0.1167 C 0 0 0 0 0 0 0.3842 1.4207 -0.0303 C 0 0 0 0 0 0 0.3171 0.0130 0.0227 C 0 0 0 0 0 0 -0.9306 -0.6099 0.1163 N 0 0 0 0 0 0 -0.9902 -1.9083 0.1682 C 0 0 0 0 0 0 -2.5757 -2.8172 0.3424 S 0 0 0 0 0 0 -3.7671 -1.4541 0.2873 C 0 0 0 0 0 0 -5.2102 -1.9801 0.3613 C 0 0 0 0 0 0 -6.3398 0.0005 1.3633 C 0 0 0 0 0 0 -7.3255 1.1505 1.0896 C 0 0 0 0 0 0 -8.7049 0.6150 0.6843 C 0 0 0 0 0 0 -8.5702 -0.3483 -0.5021 C 0 0 0 0 0 0 -7.5606 -1.4685 -0.1953 C 0 0 0 0 0 0 0.4811 -5.1206 -3.6942 H 0 0 0 0 0 0 -1.2959 -5.1840 -3.7645 H 0 0 0 0 0 0 -0.4342 -3.7535 -4.3176 H 0 0 0 0 0 0 -0.6715 -6.7060 -2.1633 H 0 0 0 0 0 0 -0.2872 -8.0555 -0.1499 H 0 0 0 0 0 0 0.3041 -6.9690 2.0062 H 0 0 0 0 0 0 0.5133 -4.5016 2.1368 H 0 0 0 0 0 0 3.6723 -0.6702 -0.1264 H 0 0 0 0 0 0 3.7768 1.8114 -0.2171 H 0 0 0 0 0 0 1.6793 3.1482 -0.1571 H 0 0 0 0 0 0 -0.5190 2.0122 -0.0039 H 0 0 0 0 0 0 -3.5409 -0.7807 1.1144 H 0 0 0 0 0 0 -3.6065 -0.9000 -0.6390 H 0 0 0 0 0 0 -5.3317 -2.7220 -0.4305 H 0 0 0 0 0 0 -5.3750 -2.5104 1.3015 H 0 0 0 0 0 0 -6.6629 -0.5631 2.2412 H 0 0 0 0 0 0 -5.3686 0.4299 1.6105 H 0 0 0 0 0 0 -6.9364 1.8013 0.3043 H 0 0 0 0 0 0 -7.4215 1.7777 1.9781 H 0 0 0 0 0 0 -9.3702 1.4414 0.4263 H 0 0 0 0 0 0 -9.1695 0.1033 1.5294 H 0 0 0 0 0 0 -8.2630 0.2028 -1.3929 H 0 0 0 0 0 0 -9.5450 -0.7799 -0.7379 H 0 0 0 0 0 0 -7.4614 -2.1053 -1.0765 H 0 0 0 0 0 0 -7.9417 -2.1036 0.6073 H 0 0 0 0 0 0 -6.2331 -0.9122 0.1889 N 0 3 0 0 0 0 -5.9353 -0.3475 -0.5953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03980855 > 67.5138 > 6.28255e-05 > 1 > ZINC03980855-3126 $$$$ ZINC03980856 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.1823 -6.1096 2.4860 C 0 0 0 0 0 0 -0.8900 -5.6386 1.3480 O 0 0 0 0 0 0 -0.3168 -4.6381 0.5955 C 0 0 0 0 0 0 -0.9553 -4.3089 -0.6162 C 0 0 0 0 0 0 -0.4442 -3.2982 -1.4515 C 0 0 0 0 0 0 0.7184 -2.5901 -1.0737 C 0 0 0 0 0 0 1.3685 -2.9168 0.1370 C 0 0 0 0 0 0 0.8551 -3.9330 0.9658 C 0 0 0 0 0 0 1.2294 -1.5492 -1.9075 N 0 0 0 0 0 0 2.2681 -1.8553 -2.7352 C 0 0 0 0 0 0 2.8258 -2.9555 -2.7628 O 0 0 0 0 0 0 2.7337 -0.7619 -3.6523 C 0 0 0 0 0 0 3.7920 -0.9672 -4.5642 C 0 0 0 0 0 0 4.2010 0.0771 -5.4155 C 0 0 0 0 0 0 3.5531 1.3256 -5.3561 C 0 0 0 0 0 0 2.4976 1.5310 -4.4464 C 0 0 0 0 0 0 2.0834 0.4891 -3.5910 C 0 0 0 0 0 0 1.0383 0.7168 -2.6913 N 0 0 0 0 0 0 0.6564 -0.2451 -1.9040 C 0 0 0 0 0 0 -0.6758 -0.0310 -0.6590 S 0 0 0 0 0 0 -1.1587 1.6921 -0.9447 C 0 0 0 0 0 0 -2.3036 2.1054 -0.0036 C 0 0 0 0 0 0 -1.8859 4.5570 0.1377 C 0 0 0 0 0 0 -2.4197 5.9428 -0.2666 C 0 0 0 0 0 0 -3.8224 6.1861 0.3055 C 0 0 0 0 0 0 -4.7637 5.0444 -0.0995 C 0 0 0 0 0 0 -4.1827 3.6773 0.3028 C 0 0 0 0 0 0 -0.7255 -6.9454 2.9269 H 0 0 0 0 0 0 0.8125 -6.4685 2.2179 H 0 0 0 0 0 0 -0.0943 -5.3352 3.2489 H 0 0 0 0 0 0 -1.8425 -4.8510 -0.9101 H 0 0 0 0 0 0 -0.9462 -3.0771 -2.3822 H 0 0 0 0 0 0 2.2695 -2.3983 0.4321 H 0 0 0 0 0 0 1.3818 -4.1570 1.8808 H 0 0 0 0 0 0 4.2903 -1.9262 -4.6129 H 0 0 0 0 0 0 5.0111 -0.0813 -6.1137 H 0 0 0 0 0 0 3.8680 2.1259 -6.0103 H 0 0 0 0 0 0 2.0103 2.4942 -4.4109 H 0 0 0 0 0 0 -0.2747 2.3136 -0.7983 H 0 0 0 0 0 0 -1.4603 1.7936 -1.9885 H 0 0 0 0 0 0 -3.1129 1.3839 -0.1319 H 0 0 0 0 0 0 -1.9881 2.0240 1.0386 H 0 0 0 0 0 0 -1.7312 4.5205 1.2182 H 0 0 0 0 0 0 -0.9067 4.4172 -0.3209 H 0 0 0 0 0 0 -2.4431 6.0352 -1.3540 H 0 0 0 0 0 0 -1.7395 6.7209 0.0856 H 0 0 0 0 0 0 -4.2140 7.1421 -0.0479 H 0 0 0 0 0 0 -3.7736 6.2612 1.3936 H 0 0 0 0 0 0 -4.9425 5.0766 -1.1758 H 0 0 0 0 0 0 -5.7387 5.1874 0.3707 H 0 0 0 0 0 0 -4.8593 2.8919 -0.0397 H 0 0 0 0 0 0 -4.1379 3.5975 1.3911 H 0 0 0 0 0 0 -2.8244 3.4738 -0.2745 N 0 3 0 0 0 0 -2.9389 3.5504 -1.2762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03980856 > 78.7758 > 6.19331e-05 > 1 > ZINC03980856-3127 $$$$ ZINC03981725 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -10.1081 1.5686 1.9615 C 0 0 0 0 0 0 -9.2539 2.2603 1.0848 C 0 0 0 0 0 0 -7.9009 1.8858 0.9732 C 0 0 0 0 0 0 -7.3811 0.8126 1.7382 C 0 0 0 0 0 0 -8.2550 0.1197 2.6194 C 0 0 0 0 0 0 -9.6088 0.4997 2.7270 C 0 0 0 0 0 0 -7.7778 -0.9556 3.3942 C 0 0 0 0 0 0 -6.4326 -1.3507 3.3006 C 0 0 0 0 0 0 -5.5594 -0.6697 2.4343 C 0 0 0 0 0 0 -6.0194 0.4117 1.6506 C 0 0 0 0 0 0 -5.0214 1.1170 0.7440 C 0 0 0 0 0 0 -4.5011 2.4183 1.3694 C 0 0 0 0 0 0 -3.5414 3.0033 0.4945 O 0 0 0 0 0 0 -2.9824 4.2272 0.9501 C 0 0 2 0 0 0 -2.7933 4.1825 2.0248 H 0 0 0 0 0 0 -3.9774 5.3670 0.6440 C 0 0 0 0 0 0 -3.3926 6.7443 0.9771 C 0 0 0 0 0 0 -2.0754 6.9669 0.2290 C 0 0 0 0 0 0 -1.0684 5.8501 0.5372 C 0 0 0 0 0 0 -1.6269 4.4384 0.2053 C 0 0 1 0 0 0 -1.8211 4.4038 -0.8691 H 0 0 0 0 0 0 0.7553 3.6096 0.0180 C 0 0 0 0 0 0 1.4739 2.2584 -0.0414 C 0 0 0 0 0 0 0.3300 1.2789 0.0594 C 0 0 0 0 0 0 0.4614 0.0651 0.1363 O 0 0 0 0 0 0 -1.0021 1.9955 0.1023 C 0 0 0 0 0 0 -11.1472 1.8538 2.0451 H 0 0 0 0 0 0 -9.6407 3.0777 0.4933 H 0 0 0 0 0 0 -7.2840 2.4404 0.2850 H 0 0 0 0 0 0 -10.2727 -0.0290 3.3959 H 0 0 0 0 0 0 -8.4430 -1.4850 4.0614 H 0 0 0 0 0 0 -6.0734 -2.1796 3.8937 H 0 0 0 0 0 0 -4.5299 -0.9916 2.3767 H 0 0 0 0 0 0 -5.4718 1.3045 -0.2308 H 0 0 0 0 0 0 -4.1851 0.4454 0.5480 H 0 0 0 0 0 0 -4.0410 2.2032 2.3352 H 0 0 0 0 0 0 -5.3332 3.0971 1.5535 H 0 0 0 0 0 0 -4.9030 5.2393 1.2049 H 0 0 0 0 0 0 -4.2561 5.3369 -0.4105 H 0 0 0 0 0 0 -3.2316 6.8321 2.0529 H 0 0 0 0 0 0 -4.1070 7.5256 0.7115 H 0 0 0 0 0 0 -1.6553 7.9362 0.5046 H 0 0 0 0 0 0 -2.2644 7.0154 -0.8452 H 0 0 0 0 0 0 -0.7882 5.9084 1.5907 H 0 0 0 0 0 0 -0.1661 6.0690 -0.0347 H 0 0 0 0 0 0 1.2961 4.3133 0.6530 H 0 0 0 0 0 0 0.7153 4.0334 -0.9879 H 0 0 0 0 0 0 2.1478 2.1152 0.8040 H 0 0 0 0 0 0 2.0357 2.1210 -0.9662 H 0 0 0 0 0 0 -1.4541 1.9850 -0.8905 H 0 0 0 0 0 0 -1.6726 1.5092 0.8111 H 0 0 0 0 0 0 -0.6251 3.3680 0.5267 N 0 3 2 0 0 0 -0.5456 3.3196 1.5335 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03981725 > 14_R_13_20_16_15 > 20_R_52_14_19_21 > 52_R_20_26_22_53 > 47.2736 > 7.77854e-05 > 1 > 14_R_13_20_16_15 > 20_R_52_14_19_21 > 52_R_20_26_22_53 > 14_R_13_20_16_15 > 20_R_52_14_19_21 > 52_R_20_26_22_53 > ZINC03981725-3128 $$$$ ZINC03981974 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.0965 4.7125 4.2500 C 0 0 0 0 0 0 5.5073 6.9291 3.3613 C 0 0 0 0 0 0 6.5046 5.2433 1.8546 C 0 0 0 0 0 0 6.1944 3.8800 1.2190 C 0 0 0 0 0 0 4.7782 3.8101 1.1283 O 0 0 0 0 0 0 4.2097 2.6585 0.6318 C 0 0 0 0 0 0 4.9468 1.5402 0.1645 C 0 0 0 0 0 0 4.2747 0.4039 -0.3211 C 0 0 0 0 0 0 2.8712 0.3853 -0.3453 C 0 0 0 0 0 0 2.0968 1.4888 0.1124 C 0 0 0 0 0 0 2.7995 2.6158 0.5966 C 0 0 0 0 0 0 0.7093 1.1524 -0.0409 C 0 0 0 0 0 0 0.6588 -0.1068 -0.5850 C 0 0 0 0 0 0 1.9599 -0.5638 -0.7530 N 0 0 0 0 0 0 2.1597 -1.4881 -1.1110 H 0 0 0 0 0 0 -0.5143 -0.9267 -0.9227 C 0 0 0 0 0 0 -1.6116 -0.6698 -0.4297 O 0 0 0 0 0 0 -0.3692 -2.0674 -1.8383 C 0 0 0 0 0 0 0.5880 -2.4267 -2.7593 C 0 0 0 0 0 0 0.1467 -3.6549 -3.3619 C 0 0 0 0 0 0 0.6695 -4.5201 -4.3507 C 0 0 0 0 0 0 -0.0252 -5.6838 -4.7413 C 0 0 0 0 0 0 -1.2630 -6.0062 -4.1520 C 0 0 0 0 0 0 -1.8099 -5.1618 -3.1681 C 0 0 0 0 0 0 -1.1090 -4.0063 -2.7848 C 0 0 0 0 0 0 -1.3860 -3.0094 -1.8757 N 0 0 0 0 0 0 -2.2161 -2.9099 -1.3060 H 0 0 0 0 0 0 7.1015 4.9978 4.5662 H 0 0 0 0 0 0 5.4205 4.8844 5.0894 H 0 0 0 0 0 0 6.0938 3.6396 4.0547 H 0 0 0 0 0 0 5.0877 7.4654 2.5084 H 0 0 0 0 0 0 4.8295 7.0812 4.2031 H 0 0 0 0 0 0 6.4651 7.3887 3.6117 H 0 0 0 0 0 0 7.5669 5.3345 2.0881 H 0 0 0 0 0 0 6.2869 6.0080 1.1065 H 0 0 0 0 0 0 6.5838 3.0681 1.8353 H 0 0 0 0 0 0 6.6551 3.8078 0.2320 H 0 0 0 0 0 0 6.0264 1.5176 0.1585 H 0 0 0 0 0 0 4.8339 -0.4487 -0.6781 H 0 0 0 0 0 0 2.2249 3.4618 0.9402 H 0 0 0 0 0 0 -0.1379 1.7712 0.2190 H 0 0 0 0 0 0 1.4927 -1.8982 -3.0174 H 0 0 0 0 0 0 1.6143 -4.2854 -4.8168 H 0 0 0 0 0 0 0.3913 -6.3324 -5.5002 H 0 0 0 0 0 0 -1.7924 -6.8985 -4.4576 H 0 0 0 0 0 0 -2.7606 -5.4030 -2.7168 H 0 0 0 0 0 0 5.6660 5.4861 3.0592 N 0 3 0 0 0 0 4.7460 5.1410 2.8021 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 47 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03981974 > 41.2388 > 6.877e-05 > 1 > ZINC03981974-3129 $$$$ ZINC03981977 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -3.5858 1.2126 -8.1569 C 0 0 0 0 0 0 -4.8480 1.4505 -7.3126 C 0 0 0 0 0 0 -4.6952 2.6054 -6.2991 C 0 0 1 0 0 0 -4.4232 3.5324 -6.8082 H 0 0 0 0 0 0 -6.0394 2.7786 -5.5786 C 0 0 0 0 0 0 -6.4182 2.0262 -4.6791 O 0 0 0 0 0 0 -3.7025 2.2197 -5.3023 N 0 0 0 0 0 0 -2.9497 3.0826 -4.6159 C 0 0 0 0 0 0 -2.8444 4.2703 -4.9081 O 0 0 0 0 0 0 -2.1930 2.5025 -3.4565 C 0 0 0 0 0 0 -0.9069 2.9919 -3.1460 C 0 0 0 0 0 0 -0.2015 2.4934 -2.0344 C 0 0 0 0 0 0 -0.7868 1.5103 -1.2081 C 0 0 0 0 0 0 -2.0722 1.0144 -1.5160 C 0 0 0 0 0 0 -2.7738 1.5125 -2.6312 C 0 0 0 0 0 0 -0.0517 1.0061 0.0191 C 0 0 0 0 0 0 -0.2912 3.0936 1.3425 C 0 0 0 0 0 0 -0.1889 0.8905 2.4798 C 0 0 0 0 0 0 -1.0667 1.2706 3.6567 C 0 0 0 0 0 0 -0.5834 2.1467 4.6536 C 0 0 0 0 0 0 -1.4091 2.5103 5.7345 C 0 0 0 0 0 0 -2.7168 1.9978 5.8264 C 0 0 0 0 0 0 -3.1990 1.1170 4.8401 C 0 0 0 0 0 0 -2.3764 0.7513 3.7574 C 0 0 0 0 0 0 -2.7364 0.9177 -7.5404 H 0 0 0 0 0 0 -3.7517 0.4201 -8.8875 H 0 0 0 0 0 0 -3.3028 2.1118 -8.7055 H 0 0 0 0 0 0 -5.1254 0.5256 -6.8031 H 0 0 0 0 0 0 -5.6733 1.6738 -7.9916 H 0 0 0 0 0 0 -6.6113 3.6377 -5.9294 H 0 0 0 0 0 0 -3.7401 1.2679 -4.9792 H 0 0 0 0 0 0 -0.4646 3.7598 -3.7680 H 0 0 0 0 0 0 0.7842 2.8860 -1.8251 H 0 0 0 0 0 0 -2.5411 0.2560 -0.9045 H 0 0 0 0 0 0 -3.7709 1.1459 -2.8385 H 0 0 0 0 0 0 -0.1803 -0.0774 0.0551 H 0 0 0 0 0 0 1.0210 1.1863 -0.0759 H 0 0 0 0 0 0 -0.6795 3.6312 0.4767 H 0 0 0 0 0 0 -0.7633 3.5448 2.2161 H 0 0 0 0 0 0 0.7814 3.2836 1.4039 H 0 0 0 0 0 0 -0.2984 -0.1847 2.3258 H 0 0 0 0 0 0 0.8635 1.0623 2.7148 H 0 0 0 0 0 0 0.4201 2.5468 4.6073 H 0 0 0 0 0 0 -1.0408 3.1789 6.5009 H 0 0 0 0 0 0 -3.3482 2.2741 6.6601 H 0 0 0 0 0 0 -4.2012 0.7183 4.9232 H 0 0 0 0 0 0 -2.7657 0.0636 3.0198 H 0 0 0 0 0 0 -0.5788 1.6366 1.2566 N 0 3 2 0 0 0 -1.5847 1.5555 1.1979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 48 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03981977 > 3_S_7_5_2_4 > 48_R_16_18_17_49 > 3.67915 > 7.41794e-05 > 1 > 3_S_7_5_2_4 > 48_R_16_18_17_49 > 3_S_7_5_2_4 > 48_R_16_18_17_49 > ZINC03981977-3130 $$$$ ZINC03981986 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.7905 -1.4652 5.4653 C 0 0 0 0 0 0 2.7648 -0.0098 5.9020 C 0 0 0 0 0 0 3.5614 0.3719 7.0031 C 0 0 0 0 0 0 3.5881 1.7086 7.4401 C 0 0 0 0 0 0 2.8143 2.6774 6.7784 C 0 0 0 0 0 0 2.0137 2.3077 5.6823 C 0 0 0 0 0 0 1.9814 0.9672 5.2284 C 0 0 0 0 0 0 1.1350 0.6173 4.1351 N 0 0 0 0 0 0 1.1037 1.2646 2.9636 C 0 0 0 0 0 0 1.7462 2.2425 2.5819 O 0 0 0 0 0 0 0.1875 0.6363 2.2392 N 0 0 0 0 0 0 -0.3298 -0.3938 3.0049 C 0 0 0 0 0 0 0.2308 -0.4020 4.1669 N 0 0 0 0 0 0 -1.3896 -1.3545 2.5918 C 0 0 0 0 0 0 -2.5244 -1.5385 3.4098 C 0 0 0 0 0 0 -3.5315 -2.4444 3.0230 C 0 0 0 0 0 0 -3.4017 -3.1738 1.8250 C 0 0 0 0 0 0 -2.2624 -3.0040 1.0145 C 0 0 0 0 0 0 -1.2546 -2.0966 1.3975 C 0 0 0 0 0 0 -0.3532 1.1009 0.9556 C 0 0 0 0 0 0 0.6946 0.9973 -0.1769 C 0 0 0 0 0 0 1.3579 1.8843 -2.3764 C 0 0 0 0 0 0 -0.8502 0.8393 -2.1196 C 0 0 0 0 0 0 2.8771 -1.5450 4.3820 H 0 0 0 0 0 0 3.6353 -1.9966 5.9041 H 0 0 0 0 0 0 1.8766 -1.9688 5.7809 H 0 0 0 0 0 0 4.1608 -0.3618 7.5229 H 0 0 0 0 0 0 4.2016 1.9895 8.2845 H 0 0 0 0 0 0 2.8316 3.7040 7.1150 H 0 0 0 0 0 0 1.4204 3.0675 5.1949 H 0 0 0 0 0 0 -2.6252 -0.9900 4.3368 H 0 0 0 0 0 0 -4.4003 -2.5876 3.6508 H 0 0 0 0 0 0 -4.1721 -3.8762 1.5373 H 0 0 0 0 0 0 -2.1602 -3.5848 0.1085 H 0 0 0 0 0 0 -0.3727 -1.9914 0.7838 H 0 0 0 0 0 0 -0.6527 2.1427 1.0879 H 0 0 0 0 0 0 -1.2657 0.5608 0.7061 H 0 0 0 0 0 0 0.9783 -0.0439 -0.3424 H 0 0 0 0 0 0 1.6068 1.5119 0.1313 H 0 0 0 0 0 0 1.8591 0.9633 -2.6796 H 0 0 0 0 0 0 1.0102 2.3915 -3.2781 H 0 0 0 0 0 0 2.1005 2.5336 -1.9086 H 0 0 0 0 0 0 -1.7373 0.7567 -1.4910 H 0 0 0 0 0 0 -1.1627 1.3310 -3.0425 H 0 0 0 0 0 0 -0.5212 -0.1698 -2.3743 H 0 0 0 0 0 0 0.2311 1.6068 -1.4516 N 0 3 0 0 0 0 -0.1504 2.5131 -1.2104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 46 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 46 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03981986 > 65.3678 > 8.30398e-05 > 1 > ZINC03981986-3131 $$$$ ZINC03982569 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.0068 11.1609 2.4572 C 0 0 0 0 0 0 -1.6864 9.6654 2.5161 C 0 0 0 0 0 0 -0.2782 9.4879 2.4714 O 0 0 0 0 0 0 0.2294 8.2559 2.5041 C 0 0 0 0 0 0 -0.4070 7.2032 2.5745 O 0 0 0 0 0 0 1.7554 8.2387 2.4509 C 0 0 0 0 0 0 3.2722 6.4228 3.2212 C 0 0 0 0 0 0 3.4197 4.8912 3.2543 C 0 0 0 0 0 0 3.3107 4.2789 1.8712 C 0 0 0 0 0 0 2.8415 4.9451 0.7987 C 0 0 0 0 0 0 2.3804 6.3989 0.9095 C 0 0 0 0 0 0 2.7813 4.2865 -0.5821 C 0 0 0 0 0 0 1.7587 3.1538 -0.6680 C 0 0 0 0 0 0 2.0243 2.0477 -1.5048 C 0 0 0 0 0 0 1.1000 0.9904 -1.6058 C 0 0 0 0 0 0 -0.1007 1.0316 -0.8732 C 0 0 0 0 0 0 -0.3789 2.1329 -0.0425 C 0 0 0 0 0 0 0.5448 3.1911 0.0596 C 0 0 0 0 0 0 2.6583 5.2836 -1.7347 C 0 0 0 0 0 0 1.4047 5.6055 -2.3064 C 0 0 0 0 0 0 1.3186 6.5497 -3.3474 C 0 0 0 0 0 0 2.4822 7.1792 -3.8269 C 0 0 0 0 0 0 3.7339 6.8604 -3.2685 C 0 0 0 0 0 0 3.8216 5.9159 -2.2277 C 0 0 0 0 0 0 -3.0840 11.3271 2.4900 H 0 0 0 0 0 0 -1.5643 11.6942 3.2990 H 0 0 0 0 0 0 -1.6308 11.6106 1.5378 H 0 0 0 0 0 0 -2.1547 9.1485 1.6768 H 0 0 0 0 0 0 -2.0881 9.2316 3.4333 H 0 0 0 0 0 0 2.1300 8.6759 3.3771 H 0 0 0 0 0 0 2.1210 8.8462 1.6219 H 0 0 0 0 0 0 4.2001 6.8836 2.8759 H 0 0 0 0 0 0 3.0965 6.7882 4.2349 H 0 0 0 0 0 0 4.3807 4.6186 3.6943 H 0 0 0 0 0 0 2.6508 4.4419 3.8854 H 0 0 0 0 0 0 3.6180 3.2452 1.7706 H 0 0 0 0 0 0 3.1219 7.0405 0.4298 H 0 0 0 0 0 0 1.4418 6.5191 0.3657 H 0 0 0 0 0 0 3.7520 3.8026 -0.7097 H 0 0 0 0 0 0 2.9372 2.0056 -2.0823 H 0 0 0 0 0 0 1.3096 0.1481 -2.2501 H 0 0 0 0 0 0 -0.8106 0.2203 -0.9544 H 0 0 0 0 0 0 -1.3063 2.1638 0.5118 H 0 0 0 0 0 0 0.3000 4.0287 0.6940 H 0 0 0 0 0 0 0.4985 5.1256 -1.9646 H 0 0 0 0 0 0 0.3597 6.7822 -3.7894 H 0 0 0 0 0 0 2.4161 7.8952 -4.6344 H 0 0 0 0 0 0 4.6283 7.3334 -3.6496 H 0 0 0 0 0 0 4.7925 5.6756 -1.8178 H 0 0 0 0 0 0 2.1633 6.8189 2.3206 N 0 3 2 0 0 0 1.3327 6.3221 2.6329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03982569 > 50_R_6_11_7_51 > 23.2291 > 6.65519e-05 > 1 > 50_R_6_11_7_51 > 50_R_6_11_7_51 > ZINC03982569-3132 $$$$ ZINC03982724 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.7328 -2.9558 -0.0703 C 0 0 0 0 0 0 4.2135 -2.8619 -0.0686 C 0 0 0 0 0 0 3.4877 -3.9951 -0.1390 C 0 0 0 0 0 0 2.0134 -4.0082 -0.1434 C 0 0 0 0 0 0 1.3696 -5.0511 -0.2082 O 0 0 0 0 0 0 1.4107 -2.7955 -0.0714 O 0 0 0 0 0 0 2.0979 -1.6036 0.0025 C 0 0 0 0 0 0 3.5210 -1.5449 0.0094 C 0 0 0 0 0 0 4.1789 -0.2764 0.0877 C 0 0 0 0 0 0 3.3949 0.9027 0.1573 C 0 0 0 0 0 0 1.9996 0.8068 0.1482 C 0 0 0 0 0 0 1.3131 -0.4313 0.0716 C 0 0 0 0 0 0 -0.1062 -0.1023 0.0882 C 0 0 0 0 0 0 -1.3315 -0.8074 0.0426 C 0 0 0 0 0 0 -2.5631 -0.1183 0.0815 C 0 0 0 0 0 0 -2.5960 1.2899 0.1667 C 0 0 0 0 0 0 -1.3929 2.0202 0.2137 C 0 0 0 0 0 0 -0.1774 1.3178 0.1740 C 0 0 0 0 0 0 1.0960 1.8478 0.2091 O 0 0 0 0 0 0 5.5592 -0.2247 0.0938 O 0 0 0 0 0 0 6.2159 1.0295 0.1765 C 0 0 0 0 0 0 7.7239 0.7479 0.1671 C 0 0 0 0 0 0 8.5713 2.0310 0.2507 C 0 0 0 0 0 0 10.7928 2.9996 -0.2013 C 0 0 0 0 0 0 10.6047 1.0912 1.3305 C 0 0 0 0 0 0 6.1444 -2.5353 0.8472 H 0 0 0 0 0 0 6.0692 -3.9915 -0.1320 H 0 0 0 0 0 0 6.1490 -2.4281 -0.9285 H 0 0 0 0 0 0 3.9723 -4.9584 -0.1960 H 0 0 0 0 0 0 3.8223 1.8905 0.2180 H 0 0 0 0 0 0 -1.3228 -1.8862 -0.0227 H 0 0 0 0 0 0 -3.4889 -0.6751 0.0456 H 0 0 0 0 0 0 -3.5443 1.8074 0.1958 H 0 0 0 0 0 0 -1.4027 3.0981 0.2790 H 0 0 0 0 0 0 5.9444 1.6577 -0.6737 H 0 0 0 0 0 0 5.9360 1.5464 1.0962 H 0 0 0 0 0 0 7.9444 0.0822 1.0021 H 0 0 0 0 0 0 7.9668 0.1957 -0.7421 H 0 0 0 0 0 0 8.2644 2.6896 -0.5646 H 0 0 0 0 0 0 8.3556 2.5705 1.1754 H 0 0 0 0 0 0 10.7073 3.7509 0.5861 H 0 0 0 0 0 0 11.8525 2.7793 -0.3421 H 0 0 0 0 0 0 10.4299 3.4423 -1.1306 H 0 0 0 0 0 0 10.1446 0.1175 1.5006 H 0 0 0 0 0 0 11.6743 0.9156 1.2027 H 0 0 0 0 0 0 10.4709 1.6904 2.2330 H 0 0 0 0 0 0 10.0334 1.7715 0.1402 N 0 3 0 0 0 0 10.1592 1.1427 -0.6432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 47 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 47 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03982724 > 53.2389 > 9.06627e-05 > 1 > ZINC03982724-3133 $$$$ ZINC03982804 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.5619 -0.3887 1.8799 C 0 0 0 0 0 0 2.8163 0.9549 1.7187 C 0 0 0 0 0 0 1.7448 0.7468 0.6257 C 0 0 0 0 0 0 2.2124 1.3141 3.0901 C 0 0 0 0 0 0 0.8178 1.2839 3.3409 C 0 0 0 0 0 0 0.3087 1.6137 4.6123 C 0 0 0 0 0 0 1.1831 1.9759 5.6529 C 0 0 0 0 0 0 2.5698 2.0071 5.4206 C 0 0 0 0 0 0 3.0779 1.6773 4.1496 C 0 0 0 0 0 0 3.7362 2.0983 1.2472 C 0 0 0 0 0 0 3.2435 3.4231 1.2461 C 0 0 0 0 0 0 4.0461 4.4993 0.8226 C 0 0 0 0 0 0 5.3718 4.2720 0.3814 C 0 0 0 0 0 0 5.8628 2.9527 0.3726 C 0 0 0 0 0 0 5.0597 1.8770 0.7977 C 0 0 0 0 0 0 6.2300 5.2613 -0.0466 O 0 0 0 0 0 0 5.7705 6.6029 -0.0251 C 0 0 0 0 0 0 6.9354 7.4667 -0.5259 C 0 0 1 0 0 0 7.3408 7.0285 -1.4400 H 0 0 0 0 0 0 6.5416 8.9344 -0.7685 C 0 0 0 0 0 0 7.5876 11.1564 -0.3595 C 0 0 0 0 0 0 8.9272 11.9156 -0.3801 C 0 0 0 0 0 0 9.4607 11.8706 -1.6971 O 0 0 0 0 0 0 9.7467 10.5486 -2.1346 C 0 0 0 0 0 0 8.4336 9.7457 -2.1772 C 0 0 0 0 0 0 7.9426 7.4816 0.4725 O 0 0 0 0 0 0 2.8898 -1.1613 2.2554 H 0 0 0 0 0 0 3.9618 -0.7518 0.9330 H 0 0 0 0 0 0 4.3880 -0.3143 2.5874 H 0 0 0 0 0 0 1.1271 1.6345 0.4872 H 0 0 0 0 0 0 2.2082 0.5263 -0.3365 H 0 0 0 0 0 0 1.0841 -0.0892 0.8575 H 0 0 0 0 0 0 0.1116 1.0068 2.5739 H 0 0 0 0 0 0 -0.7566 1.5842 4.7907 H 0 0 0 0 0 0 0.7907 2.2247 6.6284 H 0 0 0 0 0 0 3.2448 2.2806 6.2186 H 0 0 0 0 0 0 4.1455 1.7058 3.9863 H 0 0 0 0 0 0 2.2354 3.6176 1.5845 H 0 0 0 0 0 0 3.6123 5.4864 0.8512 H 0 0 0 0 0 0 6.8704 2.7582 0.0357 H 0 0 0 0 0 0 5.4862 0.8863 0.7698 H 0 0 0 0 0 0 4.9155 6.7067 -0.6957 H 0 0 0 0 0 0 5.4601 6.9049 0.9773 H 0 0 0 0 0 0 5.9204 9.0439 -1.6595 H 0 0 0 0 0 0 5.9347 9.2697 0.0750 H 0 0 0 0 0 0 6.8582 11.6766 -0.9835 H 0 0 0 0 0 0 7.1909 11.1504 0.6573 H 0 0 0 0 0 0 9.6360 11.4888 0.3320 H 0 0 0 0 0 0 8.7761 12.9569 -0.0930 H 0 0 0 0 0 0 10.4782 10.0786 -1.4747 H 0 0 0 0 0 0 10.1956 10.5923 -3.1277 H 0 0 0 0 0 0 8.6467 8.7204 -2.4826 H 0 0 0 0 0 0 7.7686 10.1703 -2.9319 H 0 0 0 0 0 0 8.0319 6.5841 0.7869 H 0 0 0 0 0 0 7.7673 9.7659 -0.8491 N 0 3 0 0 0 0 8.3710 9.2744 -0.1904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 55 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03982804 > 18_R_26_17_20_19 > 43.3016 > 8.16035e-05 > 1 > 18_R_26_17_20_19 > 18_R_26_17_20_19 > ZINC03982804-3134 $$$$ ZINC03982805 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.2779 -0.5297 -0.0598 C 0 0 0 0 0 0 2.5829 0.8499 -0.0326 C 0 0 0 0 0 0 1.7147 0.9416 -1.3070 C 0 0 0 0 0 0 1.7541 0.9229 1.2644 C 0 0 0 0 0 0 0.3369 0.9042 1.2660 C 0 0 0 0 0 0 -0.3815 0.9664 2.4762 C 0 0 0 0 0 0 0.3029 1.0453 3.7025 C 0 0 0 0 0 0 1.7091 1.0611 3.7176 C 0 0 0 0 0 0 2.4264 0.9991 2.5076 C 0 0 0 0 0 0 3.5800 2.0246 -0.0715 C 0 0 0 0 0 0 3.1060 3.3383 0.1461 C 0 0 0 0 0 0 3.9788 4.4424 0.1188 C 0 0 0 0 0 0 5.3591 4.2563 -0.1344 C 0 0 0 0 0 0 5.8332 2.9504 -0.3604 C 0 0 0 0 0 0 4.9597 1.8463 -0.3314 C 0 0 0 0 0 0 6.2864 5.2745 -0.1779 O 0 0 0 0 0 0 5.8454 6.5948 0.0939 C 0 0 0 0 0 0 7.0880 7.4910 0.0123 C 0 0 2 0 0 0 7.8959 7.0383 0.5906 H 0 0 0 0 0 0 6.8308 8.9296 0.4942 C 0 0 0 0 0 0 9.1511 9.7705 0.8560 C 0 0 0 0 0 0 10.2621 10.6324 0.2289 C 0 0 0 0 0 0 9.7725 11.9559 0.0573 O 0 0 0 0 0 0 8.6670 12.0270 -0.8337 C 0 0 0 0 0 0 7.5013 11.2099 -0.2467 C 0 0 0 0 0 0 7.4825 7.5875 -1.3465 O 0 0 0 0 0 0 2.5445 -1.3338 0.0125 H 0 0 0 0 0 0 3.8326 -0.6911 -0.9842 H 0 0 0 0 0 0 3.9697 -0.6543 0.7737 H 0 0 0 0 0 0 1.1378 1.8662 -1.3407 H 0 0 0 0 0 0 2.3356 0.9192 -2.2032 H 0 0 0 0 0 0 1.0168 0.1074 -1.3848 H 0 0 0 0 0 0 -0.2285 0.8391 0.3495 H 0 0 0 0 0 0 -1.4619 0.9487 2.4633 H 0 0 0 0 0 0 -0.2501 1.0888 4.6299 H 0 0 0 0 0 0 2.2384 1.1173 4.6577 H 0 0 0 0 0 0 3.5065 1.0122 2.5351 H 0 0 0 0 0 0 2.0561 3.5002 0.3462 H 0 0 0 0 0 0 3.5548 5.4178 0.2977 H 0 0 0 0 0 0 6.8828 2.7879 -0.5573 H 0 0 0 0 0 0 5.3765 0.8675 -0.5111 H 0 0 0 0 0 0 5.0808 6.9160 -0.6163 H 0 0 0 0 0 0 5.4217 6.6394 1.0989 H 0 0 0 0 0 0 5.8843 9.2690 0.0685 H 0 0 0 0 0 0 6.7171 8.9779 1.5788 H 0 0 0 0 0 0 8.9263 10.1358 1.8599 H 0 0 0 0 0 0 9.5069 8.7449 0.9637 H 0 0 0 0 0 0 10.5922 10.2212 -0.7268 H 0 0 0 0 0 0 11.1349 10.6585 0.8826 H 0 0 0 0 0 0 8.9508 11.6599 -1.8217 H 0 0 0 0 0 0 8.3741 13.0707 -0.9544 H 0 0 0 0 0 0 6.6618 11.2248 -0.9441 H 0 0 0 0 0 0 7.1550 11.6727 0.6795 H 0 0 0 0 0 0 7.4300 6.7065 -1.7117 H 0 0 0 0 0 0 7.9246 9.8112 0.0180 N 0 3 0 0 0 0 8.1435 9.3726 -0.8761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 55 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03982805 > 18_S_26_17_20_19 > 43.2965 > 7.21685e-05 > 1 > 18_S_26_17_20_19 > 18_S_26_17_20_19 > ZINC03982805-3135 $$$$ ZINC03982829 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.6002 -0.1764 2.4450 C 0 0 0 0 0 0 -0.7267 1.2328 2.3151 O 0 0 0 0 0 0 -0.3610 1.8065 1.1177 C 0 0 0 0 0 0 -0.0410 1.0755 -0.0529 C 0 0 0 0 0 0 0.3181 1.7482 -1.2369 C 0 0 0 0 0 0 0.3561 3.1542 -1.2711 C 0 0 0 0 0 0 0.0338 3.8960 -0.1130 C 0 0 0 0 0 0 -0.3166 3.2136 1.0752 C 0 0 0 0 0 0 0.0634 5.3254 -0.1398 N 0 0 0 0 0 0 1.2833 5.9330 -0.0969 C 0 0 0 0 0 0 2.3573 5.3261 -0.1255 O 0 0 0 0 0 0 1.2798 7.4318 -0.0122 C 0 0 0 0 0 0 2.4829 8.1678 0.0565 C 0 0 0 0 0 0 2.4454 9.5726 0.1445 C 0 0 0 0 0 0 1.2069 10.2417 0.1645 C 0 0 0 0 0 0 0.0066 9.5080 0.0956 C 0 0 0 0 0 0 0.0376 8.1009 0.0070 C 0 0 0 0 0 0 -1.1650 7.3932 -0.0702 N 0 0 0 0 0 0 -1.1353 6.0958 -0.1517 C 0 0 0 0 0 0 -2.6587 5.0855 -0.3223 S 0 0 0 0 0 0 -3.9433 6.3609 -0.2440 C 0 0 0 0 0 0 -5.3456 5.7341 -0.3290 C 0 0 0 0 0 0 -6.6626 7.4259 0.9384 C 0 0 0 0 0 0 -7.7223 8.5353 0.8159 C 0 0 0 0 0 0 -9.0397 7.9852 0.2540 C 0 0 0 0 0 0 -8.7853 7.2560 -1.0716 C 0 0 0 0 0 0 -7.7051 6.1719 -0.9100 C 0 0 0 0 0 0 -1.2884 -0.7011 1.7813 H 0 0 0 0 0 0 0.4198 -0.5068 2.2426 H 0 0 0 0 0 0 -0.8430 -0.4672 3.4670 H 0 0 0 0 0 0 -0.0573 -0.0037 -0.0674 H 0 0 0 0 0 0 0.5741 1.1813 -2.1205 H 0 0 0 0 0 0 0.6466 3.6566 -2.1832 H 0 0 0 0 0 0 -0.5500 3.7674 1.9728 H 0 0 0 0 0 0 3.4357 7.6557 0.0439 H 0 0 0 0 0 0 3.3671 10.1350 0.1977 H 0 0 0 0 0 0 1.1798 11.3198 0.2323 H 0 0 0 0 0 0 -0.9364 10.0344 0.1100 H 0 0 0 0 0 0 -3.8074 6.9105 0.6878 H 0 0 0 0 0 0 -3.7802 7.0622 -1.0639 H 0 0 0 0 0 0 -5.3824 5.1301 -1.2379 H 0 0 0 0 0 0 -5.5043 5.0421 0.5007 H 0 0 0 0 0 0 -6.9756 6.6960 1.6882 H 0 0 0 0 0 0 -5.7379 7.8711 1.3064 H 0 0 0 0 0 0 -7.3544 9.3390 0.1754 H 0 0 0 0 0 0 -7.9008 8.9888 1.7930 H 0 0 0 0 0 0 -9.7561 8.7960 0.1079 H 0 0 0 0 0 0 -9.4960 7.3025 0.9736 H 0 0 0 0 0 0 -8.4875 7.9743 -1.8376 H 0 0 0 0 0 0 -9.7141 6.8058 -1.4277 H 0 0 0 0 0 0 -7.5234 5.7073 -1.8811 H 0 0 0 0 0 0 -8.0668 5.3814 -0.2488 H 0 0 0 0 0 0 -6.4400 6.7429 -0.3685 N 0 3 0 0 0 0 -6.1573 7.4557 -1.0276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03982829 > 80.172 > 5.24488e-05 > 1 > ZINC03982829-3136 $$$$ ZINC03982870 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.5804 -6.5484 -0.0987 C 0 0 0 0 0 0 -3.4323 -5.0505 -0.1864 C 0 0 0 0 0 0 -4.5220 -4.2180 -0.2445 C 0 0 0 0 0 0 -4.0513 -2.5615 -0.4156 S 0 0 0 0 0 0 -2.3612 -2.9677 -0.3694 C 0 0 0 0 0 0 -2.1766 -4.3392 -0.2442 C 0 0 0 0 0 0 -0.8417 -5.0705 -0.1997 C 0 0 1 0 0 0 -1.0289 -6.1433 -0.2274 H 0 0 0 0 0 0 0.0088 -4.8280 -1.4514 C 0 0 0 0 0 0 1.0665 -3.8861 -1.4910 C 0 0 0 0 0 0 1.8161 -3.7011 -2.6683 C 0 0 0 0 0 0 1.5197 -4.4533 -3.8190 C 0 0 0 0 0 0 0.4712 -5.3902 -3.7928 C 0 0 0 0 0 0 -0.2791 -5.5754 -2.6162 C 0 0 0 0 0 0 -0.9197 -5.1749 2.3123 C 0 0 0 0 0 0 0.1163 -5.4087 3.4076 C 0 0 0 0 0 0 1.2402 -6.1266 2.6657 C 0 0 0 0 0 0 1.1826 -5.5646 1.2377 C 0 0 0 0 0 0 -1.4884 -1.9388 -0.5066 N 0 0 0 0 0 0 -0.5647 -1.5313 0.3707 C 0 0 0 0 0 0 -0.1376 -2.2453 1.2820 O 0 0 0 0 0 0 0.0055 -0.1982 0.1080 C 0 0 0 0 0 0 0.9858 0.4987 0.7600 C 0 0 0 0 0 0 1.1339 1.7339 0.0688 C 0 0 0 0 0 0 0.2325 1.7028 -0.9569 C 0 0 0 0 0 0 -0.4628 0.5315 -0.9479 O 0 0 0 0 0 0 -5.9742 -4.5742 -0.2050 C 0 0 0 0 0 0 -3.0701 -7.0492 -0.9218 H 0 0 0 0 0 0 -3.1874 -6.9435 0.8367 H 0 0 0 0 0 0 -4.6219 -6.8662 -0.1532 H 0 0 0 0 0 0 1.3294 -3.2886 -0.6328 H 0 0 0 0 0 0 2.6206 -2.9785 -2.6947 H 0 0 0 0 0 0 2.0937 -4.3088 -4.7243 H 0 0 0 0 0 0 0.2408 -5.9628 -4.6810 H 0 0 0 0 0 0 -1.0880 -6.2930 -2.6250 H 0 0 0 0 0 0 -1.6071 -4.3628 2.5575 H 0 0 0 0 0 0 -1.5067 -6.0832 2.1740 H 0 0 0 0 0 0 -0.2747 -5.9838 4.2489 H 0 0 0 0 0 0 0.4731 -4.4525 3.7961 H 0 0 0 0 0 0 1.0444 -7.2005 2.6500 H 0 0 0 0 0 0 2.2137 -5.9808 3.1374 H 0 0 0 0 0 0 1.3192 -6.3647 0.5075 H 0 0 0 0 0 0 1.9815 -4.8385 1.0802 H 0 0 0 0 0 0 -1.7461 -1.2146 -1.1671 H 0 0 0 0 0 0 1.5266 0.1596 1.6319 H 0 0 0 0 0 0 1.8118 2.5458 0.2939 H 0 0 0 0 0 0 -0.0308 2.3965 -1.7442 H 0 0 0 0 0 0 -6.6019 -3.6822 -0.2192 H 0 0 0 0 0 0 -6.2506 -5.1833 -1.0661 H 0 0 0 0 0 0 -6.2176 -5.1321 0.6996 H 0 0 0 0 0 0 -0.1302 -4.8824 1.0945 N 0 3 0 0 0 0 0.0415 -3.8754 1.1545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 51 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03982870 > 7_R_51_6_9_8 > 44.3372 > 8.20297e-05 > 1 > 7_R_51_6_9_8 > 7_R_51_6_9_8 > ZINC03982870-3137 $$$$ ZINC03982871 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.0942 -1.0154 -0.3398 C 0 0 0 0 0 0 2.2848 0.4696 -0.5182 C 0 0 0 0 0 0 3.5327 1.0309 -0.6257 C 0 0 0 0 0 0 3.4435 2.7377 -0.8972 S 0 0 0 0 0 0 1.7062 2.7252 -0.8280 C 0 0 0 0 0 0 1.2201 1.4401 -0.6201 C 0 0 0 0 0 0 -0.2441 1.0315 -0.5326 C 0 0 2 0 0 0 -0.3028 -0.0556 -0.4951 H 0 0 0 0 0 0 -1.0344 1.3844 -1.7975 C 0 0 0 0 0 0 -1.8543 2.5358 -1.8951 C 0 0 0 0 0 0 -2.5581 2.8145 -3.0821 C 0 0 0 0 0 0 -2.4527 1.9481 -4.1849 C 0 0 0 0 0 0 -1.6409 0.8028 -4.1010 C 0 0 0 0 0 0 -0.9363 0.5237 -2.9146 C 0 0 0 0 0 0 -2.3092 1.0909 0.9303 C 0 0 0 0 0 0 -2.4733 0.6419 2.3895 C 0 0 0 0 0 0 -1.2076 1.1315 3.0877 C 0 0 0 0 0 0 -0.1596 1.0612 1.9812 C 0 0 0 0 0 0 1.0847 3.9139 -1.0281 N 0 0 0 0 0 0 0.2873 4.5699 -0.1779 C 0 0 0 0 0 0 -0.2774 4.0253 0.7746 O 0 0 0 0 0 0 0.0274 5.9790 -0.5214 C 0 0 0 0 0 0 -0.7632 6.9158 0.0862 C 0 0 0 0 0 0 -0.6391 8.1094 -0.6787 C 0 0 0 0 0 0 0.2191 7.8158 -1.6998 C 0 0 0 0 0 0 0.6340 6.5209 -1.6192 O 0 0 0 0 0 0 4.8684 0.3604 -0.5633 C 0 0 0 0 0 0 1.4742 -1.4366 -1.1316 H 0 0 0 0 0 0 3.0370 -1.5618 -0.3738 H 0 0 0 0 0 0 1.6343 -1.2560 0.6174 H 0 0 0 0 0 0 -1.9655 3.2268 -1.0749 H 0 0 0 0 0 0 -3.1802 3.6964 -3.1530 H 0 0 0 0 0 0 -2.9911 2.1640 -5.0977 H 0 0 0 0 0 0 -1.5562 0.1414 -4.9526 H 0 0 0 0 0 0 -0.3093 -0.3565 -2.8791 H 0 0 0 0 0 0 -2.9268 1.9674 0.7283 H 0 0 0 0 0 0 -2.6311 0.3003 0.2497 H 0 0 0 0 0 0 -2.5237 -0.4475 2.4392 H 0 0 0 0 0 0 -3.3832 1.0304 2.8506 H 0 0 0 0 0 0 -0.9450 0.5342 3.9626 H 0 0 0 0 0 0 -1.3359 2.1647 3.4172 H 0 0 0 0 0 0 0.2068 0.0377 1.8986 H 0 0 0 0 0 0 0.6955 1.7111 2.1774 H 0 0 0 0 0 0 1.4899 4.5212 -1.7310 H 0 0 0 0 0 0 -1.3551 6.7591 0.9766 H 0 0 0 0 0 0 -1.1146 9.0648 -0.5038 H 0 0 0 0 0 0 0.6213 8.3848 -2.5275 H 0 0 0 0 0 0 5.6799 1.0861 -0.6311 H 0 0 0 0 0 0 4.9919 -0.1832 0.3737 H 0 0 0 0 0 0 4.9900 -0.3452 -1.3857 H 0 0 0 0 0 0 -0.8788 1.4510 0.7471 N 0 3 0 0 0 0 -0.8194 2.4725 0.7459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 51 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03982871 > 7_S_51_6_9_8 > 44.3372 > 8.10823e-05 > 1 > 7_S_51_6_9_8 > 7_S_51_6_9_8 > ZINC03982871-3138 $$$$ ZINC03982872 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.7404 5.5859 -0.8419 C 0 0 0 0 0 0 2.6674 4.2232 -0.2018 C 0 0 0 0 0 0 3.7960 3.5169 0.1306 C 0 0 0 0 0 0 3.4056 2.0143 0.8951 S 0 0 0 0 0 0 1.6977 2.3019 0.7397 C 0 0 0 0 0 0 1.4473 3.5330 0.1455 C 0 0 0 0 0 0 0.0801 4.1545 -0.1176 C 0 0 2 0 0 0 0.2297 5.1800 -0.4529 H 0 0 0 0 0 0 -0.7262 4.3284 1.1759 C 0 0 0 0 0 0 -1.7239 3.4112 1.5895 C 0 0 0 0 0 0 -2.4284 3.6127 2.7916 C 0 0 0 0 0 0 -2.1450 4.7308 3.5961 C 0 0 0 0 0 0 -1.1559 5.6477 3.1980 C 0 0 0 0 0 0 -0.4512 5.4468 1.9959 C 0 0 0 0 0 0 0.1713 3.3599 -2.4957 C 0 0 0 0 0 0 -0.5818 2.5623 -3.5759 C 0 0 0 0 0 0 -1.9278 3.2121 -3.9151 C 0 0 0 0 0 0 -2.7489 3.4047 -2.6354 C 0 0 0 0 0 0 -1.9557 4.1987 -1.5834 C 0 0 0 0 0 0 0.8777 1.3453 1.2412 N 0 0 0 0 0 0 -0.0488 0.6389 0.5841 C 0 0 0 0 0 0 -0.5329 0.9958 -0.4932 O 0 0 0 0 0 0 -0.5496 -0.5517 1.2932 C 0 0 0 0 0 0 -1.5159 -1.4566 0.9477 C 0 0 0 0 0 0 -1.5872 -2.3999 2.0109 C 0 0 0 0 0 0 -0.6586 -2.0031 2.9305 C 0 0 0 0 0 0 -0.0179 -0.8774 2.5089 O 0 0 0 0 0 0 5.2292 3.8971 -0.0662 C 0 0 0 0 0 0 2.3081 6.3511 -0.1964 H 0 0 0 0 0 0 3.7659 5.8976 -1.0416 H 0 0 0 0 0 0 2.2199 5.6143 -1.7983 H 0 0 0 0 0 0 -1.9805 2.5469 0.9980 H 0 0 0 0 0 0 -3.1888 2.9091 3.1025 H 0 0 0 0 0 0 -2.6840 4.8839 4.5213 H 0 0 0 0 0 0 -0.9350 6.5033 3.8218 H 0 0 0 0 0 0 0.3142 6.1587 1.7195 H 0 0 0 0 0 0 0.4622 4.3352 -2.8885 H 0 0 0 0 0 0 1.0932 2.8197 -2.2771 H 0 0 0 0 0 0 -0.7431 1.5375 -3.2353 H 0 0 0 0 0 0 0.0295 2.4856 -4.4769 H 0 0 0 0 0 0 -2.4769 2.5923 -4.6264 H 0 0 0 0 0 0 -1.7670 4.1734 -4.4064 H 0 0 0 0 0 0 -3.0367 2.4325 -2.2303 H 0 0 0 0 0 0 -3.6809 3.9227 -2.8697 H 0 0 0 0 0 0 -2.5858 4.3098 -0.7023 H 0 0 0 0 0 0 -1.7678 5.2104 -1.9473 H 0 0 0 0 0 0 1.1841 0.8909 2.0936 H 0 0 0 0 0 0 -2.0968 -1.4411 0.0368 H 0 0 0 0 0 0 -2.2339 -3.2628 2.0932 H 0 0 0 0 0 0 -0.3412 -2.3899 3.8897 H 0 0 0 0 0 0 5.4664 4.8178 0.4678 H 0 0 0 0 0 0 5.9000 3.1211 0.3048 H 0 0 0 0 0 0 5.4539 4.0478 -1.1224 H 0 0 0 0 0 0 -0.6557 3.5361 -1.2643 N 0 3 0 0 0 0 -0.8444 2.5811 -0.9539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 54 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03982872 > 7_S_54_6_9_8 > 36.0871 > 4.51404e-05 > 1 > 7_S_54_6_9_8 > 7_S_54_6_9_8 > ZINC03982872-3139 $$$$ ZINC03982878 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.5257 4.3454 -0.2171 C 0 0 0 0 0 0 6.1935 3.7206 0.0930 C 0 0 0 0 0 0 6.0447 2.3992 0.4279 C 0 0 0 0 0 0 4.3889 2.0147 0.7819 S 0 0 0 0 0 0 3.8517 3.6369 0.3832 C 0 0 0 0 0 0 4.9455 4.4257 0.0905 C 0 0 0 0 0 0 4.8129 5.9028 -0.1662 C 0 0 0 0 0 0 2.4194 5.5706 0.3265 C 0 0 0 0 0 0 2.5658 4.1111 0.4335 N 0 0 0 0 0 0 1.4301 3.4100 0.7024 C 0 0 0 0 0 0 0.4800 3.9493 1.2664 O 0 0 0 0 0 0 1.3146 1.9632 0.3134 C 0 0 0 0 0 0 0.8042 1.0276 1.2372 C 0 0 0 0 0 0 0.6689 -0.3266 0.8761 C 0 0 0 0 0 0 1.0196 -0.7691 -0.4141 C 0 0 0 0 0 0 1.5045 0.1757 -1.3518 C 0 0 0 0 0 0 1.6415 1.5316 -0.9925 C 0 0 0 0 0 0 0.8570 -2.1109 -0.6761 O 0 0 0 0 0 0 1.1713 -2.5870 -1.9765 C 0 0 0 0 0 0 3.2020 7.7229 -0.6468 C 0 0 0 0 0 0 2.0089 7.9941 -1.4963 C 0 0 0 0 0 0 0.9388 8.8383 -1.3947 C 0 0 0 0 0 0 0.1227 8.5819 -2.5309 C 0 0 0 0 0 0 0.7508 7.5969 -3.2384 C 0 0 0 0 0 0 1.9016 7.2207 -2.6141 O 0 0 0 0 0 0 7.0980 1.3437 0.5349 C 0 0 0 0 0 0 8.3528 3.7639 0.1921 H 0 0 0 0 0 0 7.6873 4.4178 -1.2931 H 0 0 0 0 0 0 7.6150 5.3464 0.2045 H 0 0 0 0 0 0 5.4828 6.2151 -0.9689 H 0 0 0 0 0 0 5.1115 6.4534 0.7277 H 0 0 0 0 0 0 1.4294 5.8190 -0.0665 H 0 0 0 0 0 0 2.4550 5.9837 1.3371 H 0 0 0 0 0 0 0.5156 1.3449 2.2297 H 0 0 0 0 0 0 0.2853 -1.0375 1.5940 H 0 0 0 0 0 0 1.7738 -0.1178 -2.3550 H 0 0 0 0 0 0 2.0044 2.2340 -1.7274 H 0 0 0 0 0 0 0.9802 -3.6592 -2.0224 H 0 0 0 0 0 0 0.5515 -2.1096 -2.7366 H 0 0 0 0 0 0 2.2239 -2.4297 -2.2152 H 0 0 0 0 0 0 3.0874 8.1786 0.3384 H 0 0 0 0 0 0 4.0686 8.1949 -1.1128 H 0 0 0 0 0 0 0.7552 9.5574 -0.6074 H 0 0 0 0 0 0 -0.8101 9.0597 -2.8006 H 0 0 0 0 0 0 0.5209 7.0789 -4.1608 H 0 0 0 0 0 0 7.7603 1.5379 1.3790 H 0 0 0 0 0 0 6.6565 0.3571 0.6815 H 0 0 0 0 0 0 7.7047 1.3012 -0.3700 H 0 0 0 0 0 0 3.4214 6.2628 -0.5272 N 0 3 1 0 0 0 3.2678 5.9086 -1.4627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03982878 > 49_R_8_20_7_50 > 22.7993 > 7.36166e-05 > 1 > 49_R_8_20_7_50 > 49_R_8_20_7_50 > ZINC03982878-3140 $$$$ ZINC03982881 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.2107 2.3376 5.5574 C 0 0 0 0 0 0 -3.4254 3.1739 4.2808 C 0 0 0 0 0 0 -3.2709 4.6619 4.6635 C 0 0 0 0 0 0 -4.8663 2.9695 3.7719 C 0 0 0 0 0 0 -2.4257 2.7242 3.1985 C 0 0 0 0 0 0 -2.4590 1.3850 2.7382 C 0 0 0 0 0 0 -1.5520 0.9315 1.7609 C 0 0 0 0 0 0 -0.6044 1.8222 1.2268 C 0 0 0 0 0 0 -0.5377 3.1503 1.6841 C 0 0 0 0 0 0 -1.4467 3.5995 2.6624 C 0 0 0 0 0 0 0.4997 1.2715 -0.0710 S 0 0 0 0 0 0 0.6198 -0.1896 0.0037 O 0 0 0 0 0 0 1.6810 2.1429 -0.0844 O 0 0 0 0 0 0 -0.3888 1.6207 -1.5207 N 0 0 0 0 0 0 -1.5044 0.7499 -1.9257 C 0 0 0 0 0 0 -2.8556 1.4146 -1.6044 C 0 0 0 0 0 0 -1.8191 3.6322 -1.7063 C 0 0 0 0 0 0 -0.4536 2.9997 -2.0308 C 0 0 0 0 0 0 -4.2569 3.4275 -2.0238 C 0 0 0 0 0 0 -5.3254 2.7109 -2.8260 C 0 0 0 0 0 0 -5.4108 2.9060 -4.2222 C 0 0 0 0 0 0 -6.3893 2.2245 -4.9709 C 0 0 0 0 0 0 -7.2866 1.3503 -4.3291 C 0 0 0 0 0 0 -7.2111 1.1609 -2.9365 C 0 0 0 0 0 0 -6.2344 1.8410 -2.1842 C 0 0 0 0 0 0 -2.1930 2.4481 5.9347 H 0 0 0 0 0 0 -3.8875 2.6459 6.3554 H 0 0 0 0 0 0 -3.3811 1.2740 5.3911 H 0 0 0 0 0 0 -3.4301 5.3215 3.8100 H 0 0 0 0 0 0 -3.9962 4.9506 5.4256 H 0 0 0 0 0 0 -2.2840 4.8727 5.0779 H 0 0 0 0 0 0 -5.0855 1.9233 3.5592 H 0 0 0 0 0 0 -5.5967 3.2987 4.5125 H 0 0 0 0 0 0 -5.0492 3.5385 2.8603 H 0 0 0 0 0 0 -3.1735 0.6859 3.1492 H 0 0 0 0 0 0 -1.5731 -0.0963 1.4265 H 0 0 0 0 0 0 0.2172 3.8163 1.2902 H 0 0 0 0 0 0 -1.3577 4.6214 2.9995 H 0 0 0 0 0 0 -1.4187 0.5430 -2.9939 H 0 0 0 0 0 0 -1.4274 -0.2199 -1.4298 H 0 0 0 0 0 0 -3.0133 1.4682 -0.5268 H 0 0 0 0 0 0 -3.6493 0.7789 -1.9995 H 0 0 0 0 0 0 -1.9218 3.7943 -0.6326 H 0 0 0 0 0 0 -1.8707 4.6177 -2.1729 H 0 0 0 0 0 0 0.3562 3.5985 -1.6087 H 0 0 0 0 0 0 -0.2786 2.9833 -3.1079 H 0 0 0 0 0 0 -4.5321 3.4642 -0.9676 H 0 0 0 0 0 0 -4.2192 4.4627 -2.3690 H 0 0 0 0 0 0 -4.7425 3.5825 -4.7365 H 0 0 0 0 0 0 -6.4621 2.3751 -6.0397 H 0 0 0 0 0 0 -8.0417 0.8320 -4.9048 H 0 0 0 0 0 0 -7.9114 0.4969 -2.4478 H 0 0 0 0 0 0 -6.2007 1.6870 -1.1144 H 0 0 0 0 0 0 -2.9331 2.7788 -2.1955 N 0 3 0 0 0 0 -2.8032 2.6643 -3.1908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03982881 > 3.87807 > 8.6426e-05 > 1 > ZINC03982881-3141 $$$$ ZINC03982883 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -8.0215 0.5983 -1.3889 C 0 0 0 0 0 0 -6.9287 -0.1107 -0.5846 C 0 0 0 0 0 0 -5.8213 0.7661 -0.4251 O 0 0 0 0 0 0 -4.7284 0.3582 0.2504 C 0 0 0 0 0 0 -4.6474 -0.7542 0.7743 O 0 0 0 0 0 0 -3.6592 1.4196 0.2960 C 0 0 0 0 0 0 -4.0678 2.7546 0.0496 C 0 0 0 0 0 0 -1.8568 3.6081 0.2500 C 0 0 0 0 0 0 -0.9839 4.7281 0.2176 C 0 0 0 0 0 0 -1.4485 6.0444 -0.0395 C 0 0 0 0 0 0 -0.5502 7.1286 -0.0633 C 0 0 0 0 0 0 0.8199 6.9162 0.1684 C 0 0 0 0 0 0 1.2953 5.6181 0.4247 C 0 0 0 0 0 0 0.4013 4.5281 0.4499 C 0 0 0 0 0 0 0.8951 3.2373 0.7093 C 0 0 0 0 0 0 0.0247 2.1338 0.7390 C 0 0 0 0 0 0 -1.3656 2.2956 0.5070 C 0 0 0 0 0 0 -2.2643 1.1850 0.5314 C 0 0 0 0 0 0 -1.7364 -0.0497 0.7368 N 0 0 0 0 0 0 -1.9459 -0.8790 1.9209 C 0 0 0 0 0 0 -2.0331 -2.3810 1.5578 C 0 0 0 0 0 0 -1.5259 -3.2923 3.8231 C 0 0 0 0 0 0 -2.0294 -4.2283 4.9406 C 0 0 0 0 0 0 -2.2727 -5.5120 4.3868 O 0 0 0 0 0 0 -3.2886 -5.5053 3.3954 C 0 0 0 0 0 0 -2.8240 -4.6170 2.2255 C 0 0 0 0 0 0 -8.3703 1.4979 -0.8812 H 0 0 0 0 0 0 -7.6642 0.8849 -2.3785 H 0 0 0 0 0 0 -8.8836 -0.0552 -1.5283 H 0 0 0 0 0 0 -6.6134 -1.0186 -1.1014 H 0 0 0 0 0 0 -7.3148 -0.4061 0.3922 H 0 0 0 0 0 0 -5.0930 3.0465 -0.1457 H 0 0 0 0 0 0 -2.4874 6.2674 -0.2252 H 0 0 0 0 0 0 -0.9072 8.1308 -0.2605 H 0 0 0 0 0 0 1.5085 7.7505 0.1489 H 0 0 0 0 0 0 2.3524 5.4707 0.6006 H 0 0 0 0 0 0 1.9527 3.0902 0.8886 H 0 0 0 0 0 0 0.4622 1.1701 0.9525 H 0 0 0 0 0 0 -0.7972 -0.1295 0.3619 H 0 0 0 0 0 0 -1.1118 -0.7072 2.6032 H 0 0 0 0 0 0 -2.8414 -0.5543 2.4524 H 0 0 0 0 0 0 -2.7368 -2.5039 0.7324 H 0 0 0 0 0 0 -1.0704 -2.7364 1.1845 H 0 0 0 0 0 0 -0.5544 -3.6454 3.4707 H 0 0 0 0 0 0 -1.3674 -2.2973 4.2403 H 0 0 0 0 0 0 -2.9346 -3.8386 5.4098 H 0 0 0 0 0 0 -1.2780 -4.3182 5.7262 H 0 0 0 0 0 0 -4.2315 -5.1516 3.8163 H 0 0 0 0 0 0 -3.4566 -6.5269 3.0518 H 0 0 0 0 0 0 -3.6081 -4.5787 1.4669 H 0 0 0 0 0 0 -1.9521 -5.0740 1.7522 H 0 0 0 0 0 0 -3.1786 3.7677 0.0360 N 0 3 0 0 0 0 -3.5127 4.7160 -0.1513 H 0 0 0 0 0 0 -2.4847 -3.2423 2.6844 N 0 3 0 0 0 0 -3.3480 -2.8393 3.0257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 2 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 7 52 2 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 8 52 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 54 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03982883 > 137.565 > 7.08222e-05 > 1 > ZINC03982883-3142 $$$$ ZINC03982888 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.4494 -5.8101 -1.7502 C 0 0 0 0 0 0 2.1112 -4.4165 -1.2145 C 0 0 0 0 0 0 3.2677 -3.8709 -0.6025 O 0 0 0 0 0 0 3.2787 -2.6062 -0.1686 C 0 0 0 0 0 0 2.2897 -1.8704 -0.2070 O 0 0 0 0 0 0 4.5592 -2.1863 0.3809 C 0 0 0 0 0 0 4.8556 -1.2191 1.4206 C 0 0 0 0 0 0 6.2738 -1.1768 1.5007 C 0 0 0 0 0 0 6.9829 -0.3296 2.3619 C 0 0 0 0 0 0 6.2675 0.5380 3.2003 C 0 0 0 0 0 0 4.8595 0.5203 3.1785 C 0 0 0 0 0 0 4.1485 -0.3604 2.3206 C 0 0 0 0 0 0 2.6243 -0.4057 2.4172 C 0 0 0 0 0 0 0.4486 0.2440 1.4673 C 0 0 0 0 0 0 -0.2557 0.9253 0.2816 C 0 0 0 0 0 0 0.1398 2.4045 0.1843 C 0 0 0 0 0 0 1.6671 2.5388 0.1218 C 0 0 0 0 0 0 2.3434 1.8171 1.3017 C 0 0 0 0 0 0 4.1769 1.3774 3.9897 O 0 0 0 0 0 0 6.8217 -2.0709 0.6176 O 0 0 0 0 0 0 5.7880 -2.6571 -0.0548 C 0 0 0 0 0 0 6.1839 -3.6012 -1.0971 C 0 0 0 0 0 0 7.0536 -4.6693 -0.7900 C 0 0 0 0 0 0 7.4415 -5.5875 -1.7855 C 0 0 0 0 0 0 6.9666 -5.4401 -3.1023 C 0 0 0 0 0 0 6.1087 -4.3713 -3.4226 C 0 0 0 0 0 0 5.7231 -3.4550 -2.4245 C 0 0 0 0 0 0 1.5848 -6.2624 -2.2363 H 0 0 0 0 0 0 3.2574 -5.7639 -2.4814 H 0 0 0 0 0 0 2.7662 -6.4749 -0.9461 H 0 0 0 0 0 0 1.2989 -4.4742 -0.4888 H 0 0 0 0 0 0 1.7810 -3.7735 -2.0318 H 0 0 0 0 0 0 8.0638 -0.3467 2.3656 H 0 0 0 0 0 0 6.8137 1.2036 3.8560 H 0 0 0 0 0 0 2.2940 -0.0753 3.4030 H 0 0 0 0 0 0 2.3127 -1.4491 2.3610 H 0 0 0 0 0 0 0.0951 0.6710 2.4079 H 0 0 0 0 0 0 0.1805 -0.8141 1.4814 H 0 0 0 0 0 0 -1.3383 0.8382 0.3904 H 0 0 0 0 0 0 -0.0030 0.4116 -0.6480 H 0 0 0 0 0 0 -0.3156 2.8603 -0.6969 H 0 0 0 0 0 0 -0.2472 2.9517 1.0460 H 0 0 0 0 0 0 2.0337 2.1321 -0.8225 H 0 0 0 0 0 0 1.9457 3.5942 0.1233 H 0 0 0 0 0 0 2.0996 2.3170 2.2411 H 0 0 0 0 0 0 3.4236 1.8986 1.1775 H 0 0 0 0 0 0 4.7244 1.8378 4.6154 H 0 0 0 0 0 0 7.4254 -4.7872 0.2177 H 0 0 0 0 0 0 8.1064 -6.4033 -1.5396 H 0 0 0 0 0 0 7.2666 -6.1429 -3.8670 H 0 0 0 0 0 0 5.7513 -4.2534 -4.4356 H 0 0 0 0 0 0 5.0702 -2.6350 -2.6830 H 0 0 0 0 0 0 1.9256 0.3888 1.3732 N 0 3 0 0 0 0 2.1815 -0.0558 0.4976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 21 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 53 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03982888 > 10.3375 > 0.000123748 > 1 > ZINC03982888-3143 $$$$ ZINC03982898 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.5647 -3.8462 1.8610 C 0 0 0 0 0 0 -4.9475 -3.2976 0.4810 C 0 0 0 0 0 0 -5.1341 -1.7872 0.4906 C 0 0 0 0 0 0 -6.4342 -1.2584 0.6101 C 0 0 0 0 0 0 -6.6634 0.1368 0.6351 C 0 0 0 0 0 0 -8.0052 0.7360 0.7717 C 0 0 0 0 0 0 -9.1891 -0.0370 0.8711 C 0 0 0 0 0 0 -10.4485 0.5773 1.0020 C 0 0 0 0 0 0 -10.5479 1.9777 1.0358 C 0 0 0 0 0 0 -9.3840 2.7597 0.9374 C 0 0 0 0 0 0 -8.1160 2.1485 0.8051 C 0 0 0 0 0 0 -6.9064 3.0176 0.7031 C 0 0 0 0 0 0 -6.9487 4.2448 0.7487 O 0 0 0 0 0 0 -5.7098 2.3788 0.5621 O 0 0 0 0 0 0 -5.5555 1.0104 0.5270 C 0 0 0 0 0 0 -4.2444 0.4887 0.3941 C 0 0 0 0 0 0 -4.0366 -0.9084 0.3923 C 0 0 0 0 0 0 -2.7604 -1.3978 0.3315 O 0 0 0 0 0 0 -3.0385 1.4149 0.2499 C 0 0 0 0 0 0 -2.5694 1.4770 2.6701 C 0 0 0 0 0 0 -1.6192 1.0183 3.7834 C 0 0 0 0 0 0 -0.2457 1.6644 3.6092 C 0 0 0 0 0 0 0.2994 1.3607 2.2099 C 0 0 0 0 0 0 -0.6775 1.7840 1.0824 C 0 0 1 0 0 0 -0.7999 2.8681 1.1324 H 0 0 0 0 0 0 -0.0795 1.4392 -0.3107 C 0 0 0 0 0 0 1.3331 1.9894 -0.5661 C 0 0 0 0 0 0 -5.3365 -3.6234 2.5990 H 0 0 0 0 0 0 -4.4475 -4.9302 1.8288 H 0 0 0 0 0 0 -3.6274 -3.4224 2.2213 H 0 0 0 0 0 0 -5.8722 -3.7730 0.1490 H 0 0 0 0 0 0 -4.1984 -3.5757 -0.2611 H 0 0 0 0 0 0 -7.2578 -1.9505 0.6910 H 0 0 0 0 0 0 -9.1650 -1.1147 0.8481 H 0 0 0 0 0 0 -11.3416 -0.0272 1.0756 H 0 0 0 0 0 0 -11.5145 2.4518 1.1354 H 0 0 0 0 0 0 -9.4715 3.8377 0.9627 H 0 0 0 0 0 0 -2.7542 -2.3434 0.2206 H 0 0 0 0 0 0 -3.3083 2.4711 0.2357 H 0 0 0 0 0 0 -2.6488 1.1865 -0.7395 H 0 0 0 0 0 0 -3.5320 0.9899 2.8305 H 0 0 0 0 0 0 -2.7521 2.5503 2.7527 H 0 0 0 0 0 0 -1.5261 -0.0694 3.7774 H 0 0 0 0 0 0 -2.0312 1.2828 4.7592 H 0 0 0 0 0 0 0.4440 1.2960 4.3709 H 0 0 0 0 0 0 -0.3169 2.7436 3.7572 H 0 0 0 0 0 0 0.5272 0.2961 2.1288 H 0 0 0 0 0 0 1.2525 1.8812 2.1090 H 0 0 0 0 0 0 -0.6947 1.8616 -1.1040 H 0 0 0 0 0 0 -0.0709 0.3586 -0.4644 H 0 0 0 0 0 0 1.3907 3.0607 -0.3681 H 0 0 0 0 0 0 2.0880 1.4902 0.0422 H 0 0 0 0 0 0 1.6222 1.8368 -1.6071 H 0 0 0 0 0 0 -2.0271 1.1652 1.3144 N 0 3 2 0 0 0 -1.9040 0.1573 1.2681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 17 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 54 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03982898 > 24_R_54_23_26_25 > 54_S_24_19_20_55 > 44.1949 > 5.25981e-05 > 1 > 24_R_54_23_26_25 > 54_S_24_19_20_55 > 24_R_54_23_26_25 > 54_S_24_19_20_55 > ZINC03982898-3144 $$$$ ZINC03982899 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.4898 4.0930 -1.7186 C 0 0 0 0 0 0 0.3340 3.4260 -0.3465 C 0 0 0 0 0 0 0.6367 1.9352 -0.3911 C 0 0 0 0 0 0 -0.4311 1.0228 -0.5089 C 0 0 0 0 0 0 -0.2042 -0.3716 -0.5663 C 0 0 0 0 0 0 -1.2819 -1.3699 -0.7062 C 0 0 0 0 0 0 -2.6542 -1.0201 -0.7563 C 0 0 0 0 0 0 -3.6493 -2.0057 -0.8931 C 0 0 0 0 0 0 -3.2903 -3.3606 -0.9819 C 0 0 0 0 0 0 -1.9337 -3.7255 -0.9321 C 0 0 0 0 0 0 -0.9294 -2.7403 -0.7936 C 0 0 0 0 0 0 0.4991 -3.1714 -0.7447 C 0 0 0 0 0 0 0.8646 -4.3387 -0.8587 O 0 0 0 0 0 0 1.4266 -2.1855 -0.5815 O 0 0 0 0 0 0 1.1260 -0.8438 -0.4927 C 0 0 0 0 0 0 2.2055 0.0611 -0.3556 C 0 0 0 0 0 0 1.9599 1.4511 -0.3233 C 0 0 0 0 0 0 3.0104 2.3197 -0.2575 O 0 0 0 0 0 0 3.6283 -0.4813 -0.2396 C 0 0 0 0 0 0 4.2939 0.1219 -2.5281 C 0 0 0 0 0 0 4.6681 -0.3879 -3.9252 C 0 0 0 0 0 0 5.9585 -1.2010 -3.8634 C 0 0 0 0 0 0 5.8021 -2.3401 -2.8525 C 0 0 0 0 0 0 5.3796 -1.8436 -1.4451 C 0 0 2 0 0 0 6.1838 -1.2166 -1.0534 H 0 0 0 0 0 0 5.2035 -3.0551 -0.4848 C 0 0 0 0 0 0 6.4082 -4.0073 -0.4101 C 0 0 0 0 0 0 1.5045 3.9942 -2.1042 H 0 0 0 0 0 0 -0.1889 3.6508 -2.4491 H 0 0 0 0 0 0 0.2595 5.1576 -1.6610 H 0 0 0 0 0 0 -0.6851 3.5767 0.0138 H 0 0 0 0 0 0 0.9747 3.9137 0.3889 H 0 0 0 0 0 0 -1.4335 1.4179 -0.5651 H 0 0 0 0 0 0 -2.9785 0.0063 -0.6891 H 0 0 0 0 0 0 -4.6919 -1.7219 -0.9286 H 0 0 0 0 0 0 -4.0541 -4.1190 -1.0859 H 0 0 0 0 0 0 -1.6685 -4.7723 -0.9989 H 0 0 0 0 0 0 2.7353 3.2246 -0.1723 H 0 0 0 0 0 0 4.3138 0.2629 0.1681 H 0 0 0 0 0 0 3.5703 -1.2585 0.5179 H 0 0 0 0 0 0 3.3669 0.6885 -2.6200 H 0 0 0 0 0 0 5.0485 0.8265 -2.1724 H 0 0 0 0 0 0 3.8604 -0.9949 -4.3383 H 0 0 0 0 0 0 4.7946 0.4545 -4.6081 H 0 0 0 0 0 0 6.1998 -1.6022 -4.8496 H 0 0 0 0 0 0 6.7953 -0.5595 -3.5803 H 0 0 0 0 0 0 5.0777 -3.0653 -3.2285 H 0 0 0 0 0 0 6.7561 -2.8668 -2.8033 H 0 0 0 0 0 0 5.0519 -2.7172 0.5390 H 0 0 0 0 0 0 4.3167 -3.6318 -0.7555 H 0 0 0 0 0 0 6.5453 -4.5746 -1.3312 H 0 0 0 0 0 0 7.3345 -3.4711 -0.1993 H 0 0 0 0 0 0 6.2694 -4.7396 0.3868 H 0 0 0 0 0 0 4.1445 -0.9914 -1.5430 N 0 3 1 0 0 0 3.4197 -1.5978 -1.9002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 17 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 54 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03982899 > 24_S_54_23_26_25 > 54_R_24_19_20_55 > 46.3215 > 6.51926e-05 > 1 > 24_S_54_23_26_25 > 54_R_24_19_20_55 > 24_S_54_23_26_25 > 54_R_24_19_20_55 > ZINC03982899-3145 $$$$ ZINC03982900 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.2212 -0.4371 1.9856 C 0 0 0 0 0 0 -4.8511 -0.4869 0.4982 C 0 0 0 0 0 0 -3.4500 -1.0353 0.2690 C 0 0 0 0 0 0 -2.3823 -0.1339 0.0910 C 0 0 0 0 0 0 -1.0591 -0.5892 -0.1132 C 0 0 0 0 0 0 0.0924 0.3170 -0.2893 C 0 0 0 0 0 0 -0.0299 1.7292 -0.2894 C 0 0 0 0 0 0 1.0966 2.5555 -0.4588 C 0 0 0 0 0 0 2.3680 1.9847 -0.6318 C 0 0 0 0 0 0 2.5073 0.5860 -0.6354 C 0 0 0 0 0 0 1.3793 -0.2495 -0.4664 C 0 0 0 0 0 0 1.5733 -1.7298 -0.4778 C 0 0 0 0 0 0 2.6705 -2.2678 -0.6059 O 0 0 0 0 0 0 0.4514 -2.4902 -0.3265 O 0 0 0 0 0 0 -0.8170 -1.9829 -0.1491 C 0 0 0 0 0 0 -1.8865 -2.8983 0.0144 C 0 0 0 0 0 0 -3.1963 -2.4215 0.2407 C 0 0 0 0 0 0 -4.2052 -3.3164 0.4709 O 0 0 0 0 0 0 -1.6503 -4.4051 -0.0480 C 0 0 0 0 0 0 -1.3108 -4.6264 2.3979 C 0 0 0 0 0 0 -1.4981 -5.4826 3.6660 C 0 0 0 0 0 0 -0.5431 -6.6875 3.7228 C 0 0 0 0 0 0 -0.8991 -7.8270 2.7589 C 0 0 0 0 0 0 -1.0430 -7.3941 1.2908 C 0 0 0 0 0 0 -2.2994 -6.5364 1.0436 C 0 0 0 0 0 0 -6.2243 -0.0309 2.1223 H 0 0 0 0 0 0 -5.1993 -1.4260 2.4433 H 0 0 0 0 0 0 -4.5323 0.2020 2.5396 H 0 0 0 0 0 0 -4.9180 0.5179 0.0772 H 0 0 0 0 0 0 -5.5789 -1.0802 -0.0563 H 0 0 0 0 0 0 -2.5994 0.9223 0.1238 H 0 0 0 0 0 0 -0.9842 2.2147 -0.1622 H 0 0 0 0 0 0 0.9855 3.6308 -0.4573 H 0 0 0 0 0 0 3.2348 2.6176 -0.7630 H 0 0 0 0 0 0 3.4908 0.1561 -0.7713 H 0 0 0 0 0 0 -5.0546 -2.8864 0.4907 H 0 0 0 0 0 0 -2.2334 -4.7712 -0.8945 H 0 0 0 0 0 0 -0.6138 -4.6658 -0.2632 H 0 0 0 0 0 0 -0.2485 -4.5684 2.1520 H 0 0 0 0 0 0 -1.6143 -3.6036 2.6286 H 0 0 0 0 0 0 -2.5366 -5.7842 3.8103 H 0 0 0 0 0 0 -1.2628 -4.8522 4.5257 H 0 0 0 0 0 0 -0.5424 -7.0886 4.7383 H 0 0 0 0 0 0 0.4826 -6.3596 3.5443 H 0 0 0 0 0 0 -1.8144 -8.3191 3.0929 H 0 0 0 0 0 0 -0.1217 -8.5905 2.8279 H 0 0 0 0 0 0 -1.1365 -8.3053 0.6969 H 0 0 0 0 0 0 -0.1360 -6.9065 0.9303 H 0 0 0 0 0 0 -3.1009 -6.8538 1.7127 H 0 0 0 0 0 0 -2.6851 -6.7416 0.0435 H 0 0 0 0 0 0 -2.0896 -5.0704 1.2047 N 0 3 0 0 0 0 -3.0234 -4.6818 1.3162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 17 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03982900 > 43.727 > 6.53149e-05 > 1 > ZINC03982900-3146 $$$$ ZINC03982901 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.2488 5.8852 3.4848 C 0 0 0 0 0 0 -0.5544 4.6313 4.0301 C 0 0 0 0 0 0 -0.9203 3.3802 3.2445 C 0 0 0 0 0 0 -1.9392 2.5383 3.7333 C 0 0 0 0 0 0 -2.3259 1.3705 3.0365 C 0 0 0 0 0 0 -3.3967 0.4641 3.4941 C 0 0 0 0 0 0 -4.1113 0.6634 4.7015 C 0 0 0 0 0 0 -5.1275 -0.2257 5.0982 C 0 0 0 0 0 0 -5.4480 -1.3318 4.2943 C 0 0 0 0 0 0 -4.7479 -1.5456 3.0942 C 0 0 0 0 0 0 -3.7252 -0.6567 2.6908 C 0 0 0 0 0 0 -3.0067 -0.9213 1.4092 C 0 0 0 0 0 0 -3.2781 -1.8523 0.6550 O 0 0 0 0 0 0 -2.0101 -0.0503 1.0791 O 0 0 0 0 0 0 -1.6599 1.0495 1.8314 C 0 0 0 0 0 0 -0.6217 1.8766 1.3402 C 0 0 0 0 0 0 -0.2668 3.0514 2.0386 C 0 0 0 0 0 0 0.6893 3.8786 1.5242 O 0 0 0 0 0 0 0.1078 1.4897 0.0569 C 0 0 0 0 0 0 -0.8747 3.2427 -1.4018 C 0 0 0 0 0 0 -1.8138 3.4970 -2.5944 C 0 0 0 0 0 0 -1.3247 2.7785 -3.8633 C 0 0 0 0 0 0 -1.1297 1.2831 -3.5611 C 0 0 0 0 0 0 -0.1982 1.0704 -2.3550 C 0 0 0 0 0 0 -2.2834 2.9971 -5.0425 C 0 0 0 0 0 0 -0.9766 6.7648 4.0695 H 0 0 0 0 0 0 -0.9768 6.0802 2.4474 H 0 0 0 0 0 0 -2.3339 5.7843 3.5316 H 0 0 0 0 0 0 -0.8298 4.4935 5.0771 H 0 0 0 0 0 0 0.5278 4.7657 4.0322 H 0 0 0 0 0 0 -2.4282 2.8145 4.6545 H 0 0 0 0 0 0 -3.8992 1.4963 5.3530 H 0 0 0 0 0 0 -5.6623 -0.0597 6.0230 H 0 0 0 0 0 0 -6.2278 -2.0164 4.5983 H 0 0 0 0 0 0 -5.0012 -2.4022 2.4838 H 0 0 0 0 0 0 0.9021 4.5995 2.1047 H 0 0 0 0 0 0 0.3270 0.4219 0.1095 H 0 0 0 0 0 0 1.0816 1.9768 -0.0131 H 0 0 0 0 0 0 -1.2896 3.7353 -0.5215 H 0 0 0 0 0 0 0.0982 3.7037 -1.5843 H 0 0 0 0 0 0 -1.8832 4.5707 -2.7804 H 0 0 0 0 0 0 -2.8253 3.1700 -2.3465 H 0 0 0 0 0 0 -0.3581 3.2009 -4.1462 H 0 0 0 0 0 0 -0.7143 0.7796 -4.4363 H 0 0 0 0 0 0 -2.0957 0.8099 -3.3737 H 0 0 0 0 0 0 0.8090 1.4169 -2.5955 H 0 0 0 0 0 0 -0.1218 0.0010 -2.1490 H 0 0 0 0 0 0 -3.2782 2.5993 -4.8366 H 0 0 0 0 0 0 -2.3948 4.0581 -5.2713 H 0 0 0 0 0 0 -1.9161 2.5105 -5.9474 H 0 0 0 0 0 0 -0.7016 1.7848 -1.1522 N 0 3 0 0 0 0 -1.6199 1.4077 -0.9628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 17 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 51 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03982901 > 39.6868 > 3.6076e-05 > 1 > ZINC03982901-3147 $$$$ ZINC03982904 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.5803 0.6383 -3.7510 C 0 0 0 0 0 0 -1.3822 -0.6754 -3.8084 C 0 0 0 0 0 0 -1.0621 -1.4347 -5.1046 C 0 0 0 0 0 0 -1.1131 -1.5641 -2.5760 C 0 0 0 0 0 0 -0.7617 -1.2108 -0.1420 C 0 0 0 0 0 0 0.5731 -0.4723 -0.2195 C 0 0 0 0 0 0 1.7735 -1.1782 -0.4557 C 0 0 0 0 0 0 2.9965 -0.4870 -0.4983 C 0 0 0 0 0 0 3.0254 0.9066 -0.3123 C 0 0 0 0 0 0 1.8347 1.6358 -0.0881 C 0 0 0 0 0 0 0.6074 0.9332 -0.0465 C 0 0 0 0 0 0 -0.5937 1.5831 0.1345 O 0 0 0 0 0 0 -0.7222 2.9321 0.2918 C 0 0 0 0 0 0 -1.8397 3.4283 0.4088 O 0 0 0 0 0 0 0.5410 3.7269 0.2857 C 0 0 0 0 0 0 1.7980 3.0986 0.1001 C 0 0 0 0 0 0 2.9640 3.9038 0.1039 C 0 0 0 0 0 0 2.8825 5.2970 0.2847 C 0 0 0 0 0 0 1.6324 5.9111 0.4656 C 0 0 0 0 0 0 0.4656 5.1271 0.4660 C 0 0 0 0 0 0 1.7504 -2.5268 -0.6606 O 0 0 0 0 0 0 -3.0566 -1.2011 -1.0779 C 0 0 0 0 0 0 -3.7637 -0.0085 -0.3984 C 0 0 0 0 0 0 -3.8435 1.2165 -1.3262 C 0 0 0 0 0 0 -5.1714 -0.4074 0.0691 C 0 0 0 0 0 0 -0.8385 1.2524 -2.8891 H 0 0 0 0 0 0 0.4944 0.4512 -3.7144 H 0 0 0 0 0 0 -0.7691 1.2473 -4.6370 H 0 0 0 0 0 0 -2.4430 -0.4219 -3.8467 H 0 0 0 0 0 0 -1.6554 -2.3459 -5.1934 H 0 0 0 0 0 0 -1.2792 -0.8254 -5.9836 H 0 0 0 0 0 0 -0.0099 -1.7190 -5.1573 H 0 0 0 0 0 0 -0.0396 -1.7473 -2.5215 H 0 0 0 0 0 0 -1.5661 -2.5504 -2.6962 H 0 0 0 0 0 0 -0.6254 -2.2868 -0.0247 H 0 0 0 0 0 0 -1.2582 -0.8849 0.7728 H 0 0 0 0 0 0 3.9256 -1.0110 -0.6762 H 0 0 0 0 0 0 3.9841 1.4003 -0.3525 H 0 0 0 0 0 0 3.9457 3.4772 -0.0284 H 0 0 0 0 0 0 3.7819 5.8969 0.2863 H 0 0 0 0 0 0 1.5685 6.9814 0.6060 H 0 0 0 0 0 0 -0.4918 5.6103 0.6085 H 0 0 0 0 0 0 2.6115 -2.9275 -0.6928 H 0 0 0 0 0 0 -3.5739 -1.4138 -2.0156 H 0 0 0 0 0 0 -3.1580 -2.1069 -0.4763 H 0 0 0 0 0 0 -3.2114 0.2855 0.4955 H 0 0 0 0 0 0 -2.8620 1.5802 -1.6261 H 0 0 0 0 0 0 -4.4116 1.0015 -2.2326 H 0 0 0 0 0 0 -4.3410 2.0493 -0.8251 H 0 0 0 0 0 0 -5.1410 -1.2404 0.7728 H 0 0 0 0 0 0 -5.6671 0.4215 0.5775 H 0 0 0 0 0 0 -5.8074 -0.7028 -0.7668 H 0 0 0 0 0 0 -1.6155 -0.9331 -1.3267 N 0 3 0 0 0 0 -1.5443 0.0631 -1.4791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 53 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03982904 > 40.2378 > 6.60461e-05 > 1 > ZINC03982904-3148 $$$$ ZINC03982911 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 4.9331 3.6280 1.0522 C 0 0 0 0 0 0 4.1803 2.2938 1.1788 C 0 0 0 0 0 0 4.9229 1.0481 -0.8277 C 0 0 0 0 0 0 4.7825 1.0664 -2.3586 C 0 0 0 0 0 0 2.5769 0.8737 -0.0624 C 0 0 0 0 0 0 1.2582 1.6819 -0.0012 C 0 0 0 0 0 0 0.0301 0.7682 0.0474 C 0 0 0 0 0 0 0.2025 -0.4455 0.1061 O 0 0 0 0 0 0 -1.1644 1.3834 0.0238 N 0 0 0 0 0 0 -2.4216 0.8551 0.0486 C 0 0 0 0 0 0 -3.6052 1.5758 0.0406 C 0 0 0 0 0 0 -4.7692 0.7409 0.0718 C 0 0 0 0 0 0 -4.4898 -0.5990 0.1041 C 0 0 0 0 0 0 -2.7698 -0.8675 0.0911 S 0 0 0 0 0 0 -5.4173 -1.7314 0.1311 C 0 0 0 0 0 0 -6.7383 -1.5777 -0.3483 C 0 0 0 0 0 0 -7.6477 -2.6532 -0.3225 C 0 0 0 0 0 0 -7.2479 -3.9012 0.1888 C 0 0 0 0 0 0 -5.9382 -4.0690 0.6739 C 0 0 0 0 0 0 -5.0314 -2.9913 0.6457 C 0 0 0 0 0 0 -3.6707 3.0427 0.0045 C 0 0 0 0 0 0 -2.6793 3.7804 -0.0257 O 0 0 0 0 0 0 -4.9279 3.5195 0.0059 O 0 0 0 0 0 0 -5.1506 4.9193 -0.0255 C 0 0 0 0 0 0 4.3355 4.3823 0.5386 H 0 0 0 0 0 0 5.1687 4.0265 2.0406 H 0 0 0 0 0 0 5.8794 3.5289 0.5197 H 0 0 0 0 0 0 3.2956 2.4744 1.7907 H 0 0 0 0 0 0 4.7777 1.5667 1.7331 H 0 0 0 0 0 0 5.8665 1.5364 -0.5809 H 0 0 0 0 0 0 5.0167 0.0227 -0.4635 H 0 0 0 0 0 0 5.6477 0.5917 -2.8247 H 0 0 0 0 0 0 3.9024 0.5257 -2.7079 H 0 0 0 0 0 0 4.7291 2.0840 -2.7478 H 0 0 0 0 0 0 2.6608 0.2036 0.7967 H 0 0 0 0 0 0 2.5258 0.2206 -0.9354 H 0 0 0 0 0 0 1.1680 2.3251 -0.8776 H 0 0 0 0 0 0 1.2262 2.3259 0.8777 H 0 0 0 0 0 0 -1.1556 2.3952 -0.0147 H 0 0 0 0 0 0 -5.7694 1.1496 0.0746 H 0 0 0 0 0 0 -7.0647 -0.6307 -0.7505 H 0 0 0 0 0 0 -8.6528 -2.5204 -0.6963 H 0 0 0 0 0 0 -7.9445 -4.7275 0.2098 H 0 0 0 0 0 0 -5.6283 -5.0250 1.0706 H 0 0 0 0 0 0 -4.0353 -3.1449 1.0328 H 0 0 0 0 0 0 -4.7055 5.4039 0.8445 H 0 0 0 0 0 0 -4.7245 5.3613 -0.9270 H 0 0 0 0 0 0 -6.2209 5.1253 -0.0189 H 0 0 0 0 0 0 3.7900 1.7351 -0.1459 N 0 3 0 0 0 0 3.5464 2.5223 -0.7306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03982911 > 35.2847 > 9.71614e-05 > 1 > ZINC03982911-3149 $$$$ ZINC03982912 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 8.6870 2.4229 1.0482 C 0 0 0 0 0 0 7.7677 2.3349 -0.1808 C 0 0 0 0 0 0 5.8251 3.3701 -1.3001 C 0 0 0 0 0 0 4.5889 4.2583 -1.0955 C 0 0 0 0 0 0 3.6820 3.7226 -0.0806 N 0 0 0 0 0 0 4.3040 3.3072 1.1746 C 0 0 0 0 0 0 5.5521 2.4366 0.9506 C 0 0 0 0 0 0 2.4040 4.1720 -0.0348 C 0 0 0 0 0 0 1.3079 3.3151 0.1679 C 0 0 0 0 0 0 1.4148 1.9077 0.2684 C 0 0 0 0 0 0 0.2598 1.1280 0.4707 C 0 0 0 0 0 0 -0.9983 1.7504 0.5661 C 0 0 0 0 0 0 -1.0962 3.1500 0.4518 C 0 0 0 0 0 0 0.0456 3.9458 0.2468 C 0 0 0 0 0 0 -0.0698 5.2745 0.1294 N 0 0 0 0 0 0 1.0260 5.9980 -0.0726 C 0 0 0 0 0 0 2.2586 5.4953 -0.1563 N 0 0 0 0 0 0 0.8670 7.4684 -0.2084 C 0 0 0 0 0 0 1.9893 8.3067 -0.4151 C 0 0 0 0 0 0 1.8368 9.7024 -0.5438 C 0 0 0 0 0 0 0.5578 10.2996 -0.4696 C 0 0 0 0 0 0 -0.5651 9.4667 -0.2636 C 0 0 0 0 0 0 -0.4125 8.0710 -0.1349 C 0 0 0 0 0 0 0.3997 11.7628 -0.6044 N 0 3 0 0 0 0 -0.7311 12.2318 -0.5328 O 0 0 0 0 0 0 1.4093 12.4372 -0.7811 O 0 5 0 0 0 0 8.9040 3.4566 1.3211 H 0 0 0 0 0 0 8.2706 1.9210 1.9218 H 0 0 0 0 0 0 9.6440 1.9409 0.8401 H 0 0 0 0 0 0 7.5645 1.2915 -0.4306 H 0 0 0 0 0 0 8.3136 2.7494 -1.0306 H 0 0 0 0 0 0 5.5324 2.4346 -1.7814 H 0 0 0 0 0 0 6.5143 3.8716 -1.9820 H 0 0 0 0 0 0 4.0506 4.3665 -2.0399 H 0 0 0 0 0 0 4.8883 5.2663 -0.8012 H 0 0 0 0 0 0 4.5649 4.2059 1.7370 H 0 0 0 0 0 0 3.5839 2.7689 1.7943 H 0 0 0 0 0 0 5.2539 1.4584 0.5683 H 0 0 0 0 0 0 6.0328 2.2615 1.9134 H 0 0 0 0 0 0 2.3717 1.4187 0.1792 H 0 0 0 0 0 0 0.3309 0.0503 0.5474 H 0 0 0 0 0 0 -1.8887 1.1563 0.7194 H 0 0 0 0 0 0 -2.0601 3.6328 0.5156 H 0 0 0 0 0 0 2.9804 7.8833 -0.4765 H 0 0 0 0 0 0 2.7095 10.3203 -0.7009 H 0 0 0 0 0 0 -1.5542 9.8991 -0.2034 H 0 0 0 0 0 0 -1.2920 7.4625 0.0216 H 0 0 0 0 0 0 6.4924 3.0794 -0.0055 N 0 3 0 0 0 0 6.7206 3.9832 0.3845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 48 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 48 49 1 0 0 0 M CHG 3 24 1 26 -1 48 1 M END > ZINC03982912 > -35.9795 > 6.33549e-05 > 1 > ZINC03982912-3150 $$$$ ZINC03982913 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.1692 -5.6165 5.0155 C 0 0 0 0 0 0 3.3959 -5.4876 2.5610 C 0 0 0 0 0 0 3.5366 -4.5390 1.3570 C 0 0 0 0 0 0 2.3173 -3.5942 1.2295 C 0 0 0 0 0 0 2.1377 -2.8566 2.5760 C 0 0 0 0 0 0 2.0184 -3.8363 3.7539 C 0 0 0 0 0 0 2.4031 -2.6400 0.1122 N 0 0 0 0 0 0 3.2524 -2.9871 -1.0288 C 0 0 0 0 0 0 1.3936 -1.7608 -0.1314 C 0 0 0 0 0 0 1.6237 -0.4111 -0.4628 C 0 0 0 0 0 0 2.9103 0.1742 -0.5335 C 0 0 0 0 0 0 3.0481 1.5337 -0.8726 C 0 0 0 0 0 0 1.9047 2.3100 -1.1342 C 0 0 0 0 0 0 0.6277 1.7240 -1.0474 C 0 0 0 0 0 0 0.4709 0.3667 -0.7107 C 0 0 0 0 0 0 -0.7550 -0.1641 -0.6161 N 0 0 0 0 0 0 -0.8702 -1.4460 -0.2895 C 0 0 0 0 0 0 0.1535 -2.2572 -0.0278 N 0 0 0 0 0 0 -2.2390 -2.0117 -0.1900 C 0 0 0 0 0 0 -2.4398 -3.4011 -0.0059 C 0 0 0 0 0 0 -3.7399 -3.9376 0.0918 C 0 0 0 0 0 0 -4.8754 -3.0998 0.0081 C 0 0 0 0 0 0 -4.6792 -1.7128 -0.1798 C 0 0 0 0 0 0 -3.3790 -1.1766 -0.2782 C 0 0 0 0 0 0 -6.2373 -3.6632 0.1169 N 0 3 0 0 0 0 -7.1901 -2.8972 0.0209 O 0 0 0 0 0 0 -6.3474 -4.8703 0.3072 O 0 5 0 0 0 0 4.0797 -6.2144 5.0824 H 0 0 0 0 0 0 3.0940 -5.0325 5.9343 H 0 0 0 0 0 0 2.3187 -6.2999 4.9801 H 0 0 0 0 0 0 2.5545 -6.1651 2.4010 H 0 0 0 0 0 0 4.2892 -6.1106 2.6351 H 0 0 0 0 0 0 3.6454 -5.1494 0.4593 H 0 0 0 0 0 0 4.4554 -3.9571 1.4486 H 0 0 0 0 0 0 1.4346 -4.2130 1.0529 H 0 0 0 0 0 0 2.9706 -2.1702 2.7389 H 0 0 0 0 0 0 1.2398 -2.2365 2.5540 H 0 0 0 0 0 0 1.1068 -4.4288 3.6506 H 0 0 0 0 0 0 1.9216 -3.2719 4.6832 H 0 0 0 0 0 0 3.1062 -2.2986 -1.8634 H 0 0 0 0 0 0 4.3086 -2.9538 -0.7619 H 0 0 0 0 0 0 3.0120 -3.9833 -1.4015 H 0 0 0 0 0 0 3.7934 -0.4110 -0.3274 H 0 0 0 0 0 0 4.0304 1.9849 -0.9347 H 0 0 0 0 0 0 2.0053 3.3539 -1.3974 H 0 0 0 0 0 0 -0.2542 2.3156 -1.2416 H 0 0 0 0 0 0 -1.5929 -4.0683 0.0529 H 0 0 0 0 0 0 -3.8666 -5.0022 0.2279 H 0 0 0 0 0 0 -5.5316 -1.0515 -0.2503 H 0 0 0 0 0 0 -3.2618 -0.1118 -0.4228 H 0 0 0 0 0 0 3.2006 -4.7325 3.8258 N 0 3 0 0 0 0 4.0093 -4.1342 3.9351 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 51 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 51 52 1 0 0 0 M CHG 3 25 1 27 -1 51 1 M END > ZINC03982913 > -34.9553 > 7.65668e-05 > 1 > ZINC03982913-3151 $$$$ ZINC03982928 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.8407 -1.7463 1.6119 C 0 0 0 0 0 0 -4.8503 -2.0506 2.7533 C 0 0 0 0 0 0 -4.2548 -4.3421 1.9128 C 0 0 0 0 0 0 -5.1495 -5.0779 2.9247 C 0 0 0 0 0 0 -2.7124 -2.4417 1.5171 C 0 0 0 0 0 0 -1.7470 -1.4800 2.2545 C 0 0 0 0 0 0 -0.7990 -0.8560 1.3343 N 0 0 0 0 0 0 -0.3333 0.4183 1.4205 C 0 0 0 0 0 0 1.0498 0.5990 1.7313 C 0 0 0 0 0 0 1.9050 -0.5030 1.9913 C 0 0 0 0 0 0 3.2639 -0.3073 2.2937 C 0 0 0 0 0 0 3.8029 0.9903 2.3467 C 0 0 0 0 0 0 5.1691 1.1594 2.6515 C 0 0 0 0 0 0 5.7256 2.4492 2.7103 C 0 0 0 0 0 0 4.9184 3.5734 2.4649 C 0 0 0 0 0 0 3.5531 3.4117 2.1600 C 0 0 0 0 0 0 2.9767 2.1161 2.0967 C 0 0 0 0 0 0 1.6048 1.9100 1.7923 C 0 0 0 0 0 0 -0.5152 2.8456 1.2570 C 0 0 0 0 0 0 -1.1424 1.5767 1.1745 C 0 0 0 0 0 0 -2.6020 1.5584 0.7992 C 0 0 0 0 0 0 -3.3732 0.6198 1.0012 O 0 0 0 0 0 0 -2.9955 2.7101 0.2201 O 0 0 0 0 0 0 -4.3406 2.8659 -0.2131 C 0 0 0 0 0 0 -4.5134 4.2552 -0.8324 C 0 0 0 0 0 0 -6.4084 -2.6257 1.3066 H 0 0 0 0 0 0 -6.5726 -1.0058 1.9385 H 0 0 0 0 0 0 -5.3531 -1.3339 0.7288 H 0 0 0 0 0 0 -5.4068 -2.4310 3.6111 H 0 0 0 0 0 0 -4.4158 -1.1133 3.1004 H 0 0 0 0 0 0 -4.7740 -4.2335 0.9589 H 0 0 0 0 0 0 -3.3969 -4.9863 1.7109 H 0 0 0 0 0 0 -4.6617 -5.1979 3.8929 H 0 0 0 0 0 0 -6.1034 -4.5735 3.0829 H 0 0 0 0 0 0 -5.3874 -6.0794 2.5614 H 0 0 0 0 0 0 -3.1749 -1.9523 0.6595 H 0 0 0 0 0 0 -2.1103 -3.2485 1.0953 H 0 0 0 0 0 0 -1.1795 -2.0318 3.0064 H 0 0 0 0 0 0 -2.2860 -0.7050 2.7992 H 0 0 0 0 0 0 -0.0837 -1.4954 1.0047 H 0 0 0 0 0 0 1.5492 -1.5221 1.9750 H 0 0 0 0 0 0 3.8982 -1.1630 2.4882 H 0 0 0 0 0 0 5.8035 0.3042 2.8425 H 0 0 0 0 0 0 6.7745 2.5758 2.9438 H 0 0 0 0 0 0 5.3552 4.5624 2.5116 H 0 0 0 0 0 0 2.9837 4.3100 1.9802 H 0 0 0 0 0 0 -1.0268 3.7857 1.0866 H 0 0 0 0 0 0 -4.5871 2.0962 -0.9462 H 0 0 0 0 0 0 -5.0212 2.7451 0.6312 H 0 0 0 0 0 0 -5.5384 4.3998 -1.1760 H 0 0 0 0 0 0 -4.2949 5.0433 -0.1114 H 0 0 0 0 0 0 -3.8571 4.3916 -1.6925 H 0 0 0 0 0 0 -3.7661 -3.0191 2.4013 N 0 3 0 0 0 0 -3.2973 -3.2307 3.2718 H 0 0 0 0 0 0 0.7947 2.9611 1.5534 N 0 3 0 0 0 0 1.2108 3.8943 1.5977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 53 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 20 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 55 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03982928 > 132.718 > 9.51239e-05 > 1 > ZINC03982928-3152 $$$$ ZINC03982929 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.2642 -1.2317 -2.1444 C 0 0 0 0 0 0 -2.5740 -0.4090 0.0870 C 0 0 0 0 0 0 -1.2021 -1.0683 0.0941 C 0 0 0 0 0 0 -1.0763 -2.4734 0.1929 C 0 0 0 0 0 0 0.1996 -3.0674 0.2211 C 0 0 0 0 0 0 1.3512 -2.2622 0.1453 C 0 0 0 0 0 0 1.2343 -0.8595 0.0330 C 0 0 0 0 0 0 -0.0442 -0.2621 0.0019 C 0 0 0 0 0 0 -0.1927 1.0975 -0.1392 O 0 0 0 0 0 0 0.9260 1.8961 -0.1440 C 0 0 0 0 0 0 2.2072 1.4676 -0.0731 C 0 0 0 0 0 0 2.4425 0.0014 -0.0421 C 0 0 0 0 0 0 3.5703 -0.4890 -0.0774 O 0 0 0 0 0 0 3.3135 2.4503 -0.1458 C 0 0 0 0 0 0 4.4272 2.3421 0.7188 C 0 0 0 0 0 0 5.4639 3.2938 0.6670 C 0 0 0 0 0 0 5.3939 4.3647 -0.2436 C 0 0 0 0 0 0 4.2858 4.4845 -1.1031 C 0 0 0 0 0 0 3.2475 3.5339 -1.0534 C 0 0 0 0 0 0 -2.1911 -3.2589 0.2366 O 0 0 0 0 0 0 -4.0629 1.0022 -1.3145 C 0 0 0 0 0 0 -5.4709 0.4597 -0.9677 C 0 0 0 0 0 0 -6.5088 1.5940 -0.9390 C 0 0 0 0 0 0 -6.5266 2.3704 -2.2655 C 0 0 0 0 0 0 -5.1301 2.9058 -2.6200 C 0 0 0 0 0 0 -4.0893 1.7741 -2.6535 C 0 0 0 0 0 0 -4.0330 -1.8717 -1.7087 H 0 0 0 0 0 0 -3.5841 -0.9553 -3.1483 H 0 0 0 0 0 0 -2.3660 -1.8387 -2.2626 H 0 0 0 0 0 0 -3.3209 -1.0488 0.5591 H 0 0 0 0 0 0 -2.5103 0.4770 0.7205 H 0 0 0 0 0 0 0.3148 -4.1400 0.2977 H 0 0 0 0 0 0 2.3294 -2.7250 0.1715 H 0 0 0 0 0 0 0.6610 2.9424 -0.1985 H 0 0 0 0 0 0 4.4999 1.5279 1.4262 H 0 0 0 0 0 0 6.3155 3.2010 1.3261 H 0 0 0 0 0 0 6.1921 5.0928 -0.2833 H 0 0 0 0 0 0 4.2365 5.3065 -1.8030 H 0 0 0 0 0 0 2.4116 3.6419 -1.7284 H 0 0 0 0 0 0 -2.0054 -4.1695 0.4352 H 0 0 0 0 0 0 -3.8039 1.7439 -0.5558 H 0 0 0 0 0 0 -5.7942 -0.2807 -1.7006 H 0 0 0 0 0 0 -5.4690 -0.0423 0.0007 H 0 0 0 0 0 0 -6.2911 2.2788 -0.1175 H 0 0 0 0 0 0 -7.5013 1.1870 -0.7378 H 0 0 0 0 0 0 -7.2356 3.1980 -2.2010 H 0 0 0 0 0 0 -6.8903 1.7251 -3.0671 H 0 0 0 0 0 0 -4.8345 3.6647 -1.8934 H 0 0 0 0 0 0 -5.1646 3.4108 -3.5870 H 0 0 0 0 0 0 -3.1083 2.1991 -2.8718 H 0 0 0 0 0 0 -4.3330 1.1130 -3.4856 H 0 0 0 0 0 0 -2.9961 -0.0424 -1.2904 N 0 3 2 0 0 0 -2.1788 0.4067 -1.6804 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 52 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03982929 > 52_R_21_2_1_53 > 48.0036 > 7.64459e-05 > 1 > 52_R_21_2_1_53 > 52_R_21_2_1_53 > ZINC03982929-3153 $$$$ ZINC03982936 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.5209 3.9979 0.1145 C 0 0 0 0 0 0 -1.0656 3.5228 0.1293 C 0 0 0 0 0 0 -1.0381 2.1063 0.0681 O 0 0 0 0 0 0 0.1400 1.4562 0.0670 C 0 0 0 0 0 0 1.2272 2.0417 0.1212 O 0 0 0 0 0 0 -0.0019 -0.0039 -0.0025 C 0 0 0 0 0 0 -1.2711 -0.6657 -0.0572 C 0 0 0 0 0 0 -1.1821 -2.0305 -0.1188 C 0 0 0 0 0 0 0.4828 -2.5388 -0.1061 S 0 0 0 0 0 0 1.0688 -0.8835 -0.0221 C 0 0 0 0 0 0 2.3873 -0.5374 0.0199 N 0 0 0 0 0 0 3.4799 -1.3170 -0.0068 C 0 0 0 0 0 0 3.4905 -2.5444 -0.0917 O 0 0 0 0 0 0 4.8331 -0.6200 0.0693 C 0 0 0 0 0 0 6.3393 -1.8863 1.5899 C 0 0 0 0 0 0 7.2559 -3.1189 1.6818 C 0 0 0 0 0 0 8.4369 -3.0056 0.7070 C 0 0 0 0 0 0 7.9261 -2.7577 -0.7198 C 0 0 0 0 0 0 6.9944 -1.5335 -0.7756 C 0 0 0 0 0 0 -2.2597 -3.0197 -0.1742 C 0 0 0 0 0 0 -3.5452 -2.6956 0.3162 C 0 0 0 0 0 0 -4.5970 -3.6312 0.2639 C 0 0 0 0 0 0 -4.3774 -4.9075 -0.2855 C 0 0 0 0 0 0 -3.1050 -5.2435 -0.7823 C 0 0 0 0 0 0 -2.0553 -4.3055 -0.7275 C 0 0 0 0 0 0 -2.5744 5.0858 0.1604 H 0 0 0 0 0 0 -3.0303 3.6778 -0.7948 H 0 0 0 0 0 0 -3.0734 3.6013 0.9667 H 0 0 0 0 0 0 -0.5677 3.8653 1.0377 H 0 0 0 0 0 0 -0.5249 3.9420 -0.7207 H 0 0 0 0 0 0 -2.2042 -0.1202 -0.0545 H 0 0 0 0 0 0 2.5341 0.4646 0.0770 H 0 0 0 0 0 0 4.9612 -0.0381 -0.8450 H 0 0 0 0 0 0 4.8603 0.0801 0.9061 H 0 0 0 0 0 0 6.8683 -1.0003 1.9461 H 0 0 0 0 0 0 5.4790 -2.0272 2.2472 H 0 0 0 0 0 0 6.6853 -4.0246 1.4668 H 0 0 0 0 0 0 7.6270 -3.2325 2.7021 H 0 0 0 0 0 0 9.0390 -3.9160 0.7382 H 0 0 0 0 0 0 9.0984 -2.1931 1.0139 H 0 0 0 0 0 0 7.3996 -3.6435 -1.0804 H 0 0 0 0 0 0 8.7711 -2.6144 -1.3958 H 0 0 0 0 0 0 6.5984 -1.4322 -1.7878 H 0 0 0 0 0 0 7.5575 -0.6229 -0.5625 H 0 0 0 0 0 0 -3.7350 -1.7242 0.7472 H 0 0 0 0 0 0 -5.5732 -3.3695 0.6463 H 0 0 0 0 0 0 -5.1837 -5.6263 -0.3272 H 0 0 0 0 0 0 -2.9340 -6.2215 -1.2087 H 0 0 0 0 0 0 -1.0917 -4.5860 -1.1249 H 0 0 0 0 0 0 5.8763 -1.6671 0.1940 N 0 3 0 0 0 0 5.3402 -2.4976 -0.0595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03982936 > 19.6704 > 9.5374e-05 > 1 > ZINC03982936-3154 $$$$ ZINC03982941 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 1.9242 -0.8700 0.8374 C 0 0 0 0 0 0 0.7258 -0.0218 1.2814 C 0 0 0 0 0 0 0.9613 1.3564 1.0254 O 0 0 0 0 0 0 0.6105 1.9138 -0.1439 C 0 0 0 0 0 0 0.0855 1.3039 -1.0779 O 0 0 0 0 0 0 0.9041 3.3690 -0.2064 C 0 0 0 0 0 0 0.9364 4.2303 0.8740 C 0 0 0 0 0 0 1.1480 5.5423 0.5108 O 0 0 0 0 0 0 1.2752 5.5698 -0.8611 C 0 0 0 0 0 0 1.1551 4.2457 -1.3267 C 0 0 0 0 0 0 1.3111 4.0290 -2.7361 C 0 0 0 0 0 0 1.5064 5.1510 -3.5932 C 0 0 0 0 0 0 1.5887 6.4719 -3.0835 C 0 0 0 0 0 0 1.4829 6.6801 -1.6899 C 0 0 0 0 0 0 1.5754 7.9763 -1.1443 C 0 0 0 0 0 0 1.7691 9.0815 -1.9933 C 0 0 0 0 0 0 1.8683 8.8889 -3.3839 C 0 0 0 0 0 0 1.7788 7.5923 -3.9289 C 0 0 0 0 0 0 1.6078 4.9457 -4.9413 O 0 0 0 0 0 0 1.3397 2.6372 -3.3702 C 0 0 0 0 0 0 0.0445 0.7191 -4.2305 C 0 0 0 0 0 0 -1.3422 0.0695 -4.1405 C 0 0 0 0 0 0 -2.4302 0.9683 -4.6987 C 0 0 0 0 0 0 -3.6867 0.4180 -5.0254 C 0 0 0 0 0 0 -4.7152 1.2452 -5.5135 C 0 0 0 0 0 0 -4.4934 2.6254 -5.6734 C 0 0 0 0 0 0 -3.2415 3.1804 -5.3475 C 0 0 0 0 0 0 -2.2040 2.3581 -4.8595 C 0 0 0 0 0 0 -0.8523 2.9812 -4.5345 C 0 0 0 0 0 0 0.7574 4.0389 2.3469 C 0 0 0 0 0 0 2.0935 -0.7947 -0.2365 H 0 0 0 0 0 0 2.8360 -0.5561 1.3467 H 0 0 0 0 0 0 1.7601 -1.9216 1.0743 H 0 0 0 0 0 0 0.5732 -0.1445 2.3540 H 0 0 0 0 0 0 -0.1914 -0.3629 0.7983 H 0 0 0 0 0 0 1.4954 8.1256 -0.0764 H 0 0 0 0 0 0 1.8396 10.0770 -1.5773 H 0 0 0 0 0 0 2.0152 9.7411 -4.0329 H 0 0 0 0 0 0 1.8596 7.4900 -4.9997 H 0 0 0 0 0 0 1.8976 5.7246 -5.4005 H 0 0 0 0 0 0 1.9461 2.6396 -4.2768 H 0 0 0 0 0 0 1.8779 1.9650 -2.7028 H 0 0 0 0 0 0 0.3862 0.7450 -5.2672 H 0 0 0 0 0 0 0.7593 0.1097 -3.6751 H 0 0 0 0 0 0 -1.5875 -0.1574 -3.1014 H 0 0 0 0 0 0 -1.3436 -0.8822 -4.6750 H 0 0 0 0 0 0 -3.8751 -0.6397 -4.9010 H 0 0 0 0 0 0 -5.6780 0.8213 -5.7640 H 0 0 0 0 0 0 -5.2866 3.2573 -6.0489 H 0 0 0 0 0 0 -3.0876 4.2423 -5.4822 H 0 0 0 0 0 0 -1.0279 3.9325 -4.0304 H 0 0 0 0 0 0 -0.3429 3.2004 -5.4743 H 0 0 0 0 0 0 1.5916 3.4785 2.7699 H 0 0 0 0 0 0 0.7049 4.9967 2.8661 H 0 0 0 0 0 0 -0.1619 3.4946 2.5632 H 0 0 0 0 0 0 -0.0071 2.0980 -3.6902 N 0 3 2 0 0 0 -0.4714 2.0143 -2.7923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 56 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03982941 > 56_R_20_29_21_57 > 24.8522 > 9.45074e-05 > 1 > 56_R_20_29_21_57 > 56_R_20_29_21_57 > ZINC03982941-3155 $$$$ ZINC03982942 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.6613 3.6064 7.8752 C 0 0 0 0 0 0 6.2296 4.1518 6.5626 C 0 0 0 0 0 0 5.2315 4.0808 5.5566 O 0 0 0 0 0 0 5.5182 4.5063 4.3219 C 0 0 0 0 0 0 6.6005 4.9505 3.9457 O 0 0 0 0 0 0 4.3304 4.3608 3.3616 C 0 0 0 0 0 0 4.5806 5.0670 2.0147 C 0 0 0 0 0 0 3.3983 4.8663 1.0565 C 0 0 0 0 0 0 2.8556 2.7050 2.0989 C 0 0 0 0 0 0 4.0070 2.8777 3.1058 C 0 0 0 0 0 0 2.1282 3.2036 -0.2728 C 0 0 1 0 0 0 1.3210 3.9108 -0.0748 H 0 0 0 0 0 0 2.6708 3.5468 -1.6346 C 0 0 0 0 0 0 1.9326 3.8812 -2.7432 C 0 0 0 0 0 0 2.7296 4.1584 -3.8921 C 0 0 0 0 0 0 4.0716 4.0342 -3.6507 C 0 0 0 0 0 0 4.3856 3.5668 -2.0056 S 0 0 0 0 0 0 1.5107 1.8245 -0.2579 C 0 0 0 0 0 0 2.0376 0.6345 -0.7172 C 0 0 0 0 0 0 1.1247 -0.3765 -0.4709 N 0 0 0 0 0 0 1.2649 -1.3425 -0.7385 H 0 0 0 0 0 0 -0.0087 0.1102 0.1390 C 0 0 0 0 0 0 0.2088 1.5109 0.2817 C 0 0 0 0 0 0 -0.8247 2.2635 0.8935 C 0 0 0 0 0 0 -2.0095 1.6452 1.3417 C 0 0 0 0 0 0 -2.1921 0.2583 1.1877 C 0 0 0 0 0 0 -1.1853 -0.5142 0.5820 C 0 0 0 0 0 0 3.3409 0.3269 -1.3829 C 0 0 0 0 0 0 6.4090 3.6501 8.6675 H 0 0 0 0 0 0 4.7976 4.1862 8.2015 H 0 0 0 0 0 0 5.3500 2.5671 7.7688 H 0 0 0 0 0 0 7.1035 3.5717 6.2616 H 0 0 0 0 0 0 6.5523 5.1860 6.6935 H 0 0 0 0 0 0 3.4751 4.8303 3.8498 H 0 0 0 0 0 0 5.4985 4.6962 1.5531 H 0 0 0 0 0 0 4.7405 6.1342 2.1824 H 0 0 0 0 0 0 3.6129 5.3855 0.1214 H 0 0 0 0 0 0 2.5051 5.3404 1.4682 H 0 0 0 0 0 0 1.9198 3.0686 2.5280 H 0 0 0 0 0 0 2.7306 1.6332 1.9392 H 0 0 0 0 0 0 4.8979 2.3610 2.7427 H 0 0 0 0 0 0 3.7407 2.3873 4.0446 H 0 0 0 0 0 0 0.8524 3.9298 -2.7778 H 0 0 0 0 0 0 2.2955 4.4329 -4.8447 H 0 0 0 0 0 0 4.8904 4.1835 -4.3450 H 0 0 0 0 0 0 -0.7311 3.3306 1.0187 H 0 0 0 0 0 0 -2.7924 2.2350 1.8008 H 0 0 0 0 0 0 -3.1058 -0.2108 1.5290 H 0 0 0 0 0 0 -1.3255 -1.5784 0.4588 H 0 0 0 0 0 0 3.3600 0.7220 -2.3997 H 0 0 0 0 0 0 4.1799 0.7528 -0.8338 H 0 0 0 0 0 0 3.5107 -0.7486 -1.4513 H 0 0 0 0 0 0 3.1322 3.4184 0.8150 N 0 3 0 0 0 0 3.9821 3.0166 0.4467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 53 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 11 53 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03982942 > 11_R_53_13_18_12 > 23.4694 > 5.97416e-05 > 1 > 11_R_53_13_18_12 > 11_R_53_13_18_12 > ZINC03982942-3156 $$$$ ZINC03982943 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.4781 -8.5858 -5.7837 C 0 0 0 0 0 0 -0.0450 -7.1499 -5.8716 C 0 0 0 0 0 0 0.5654 -6.3677 -4.8571 O 0 0 0 0 0 0 0.2459 -5.0736 -4.7505 C 0 0 0 0 0 0 -0.5642 -4.4716 -5.4513 O 0 0 0 0 0 0 0.9951 -4.3776 -3.6066 C 0 0 0 0 0 0 0.8068 -2.8480 -3.6313 C 0 0 0 0 0 0 1.5178 -2.1724 -2.4488 C 0 0 0 0 0 0 1.2526 -4.2006 -1.0814 C 0 0 0 0 0 0 0.5438 -4.9228 -2.2398 C 0 0 0 0 0 0 1.5835 -1.9929 0.0438 C 0 0 2 0 0 0 2.6633 -2.1471 0.0085 H 0 0 0 0 0 0 1.1042 -2.5506 1.3542 C 0 0 0 0 0 0 1.8809 -2.9715 2.4062 C 0 0 0 0 0 0 1.1215 -3.4717 3.5040 C 0 0 0 0 0 0 -0.2281 -3.4292 3.2782 C 0 0 0 0 0 0 -0.5954 -2.7638 1.7139 S 0 0 0 0 0 0 1.3205 -0.5091 -0.0309 C 0 0 0 0 0 0 2.2595 0.4782 0.1657 C 0 0 0 0 0 0 1.6580 1.7096 -0.0203 N 0 0 0 0 0 0 2.1364 2.5952 0.0847 H 0 0 0 0 0 0 0.3239 1.5701 -0.3274 C 0 0 0 0 0 0 0.0749 0.1656 -0.3305 C 0 0 0 0 0 0 -1.2503 -0.2470 -0.6258 C 0 0 0 0 0 0 -2.2635 0.6913 -0.9073 C 0 0 0 0 0 0 -1.9811 2.0694 -0.8998 C 0 0 0 0 0 0 -0.6795 2.5112 -0.6067 C 0 0 0 0 0 0 3.7075 0.3733 0.5250 C 0 0 0 0 0 0 1.5589 -8.6206 -5.9220 H 0 0 0 0 0 0 0.2463 -9.0318 -4.8164 H 0 0 0 0 0 0 0.0246 -9.2096 -6.5545 H 0 0 0 0 0 0 -1.1293 -7.1367 -5.7500 H 0 0 0 0 0 0 0.1797 -6.7272 -6.8522 H 0 0 0 0 0 0 2.0537 -4.6020 -3.7454 H 0 0 0 0 0 0 -0.2557 -2.5952 -3.6138 H 0 0 0 0 0 0 1.1924 -2.4443 -4.5700 H 0 0 0 0 0 0 1.3341 -1.0998 -2.5213 H 0 0 0 0 0 0 2.5979 -2.3046 -2.5349 H 0 0 0 0 0 0 2.3214 -4.4213 -1.1022 H 0 0 0 0 0 0 0.8722 -4.6168 -0.1478 H 0 0 0 0 0 0 -0.5387 -4.8218 -2.1361 H 0 0 0 0 0 0 0.7510 -5.9933 -2.1787 H 0 0 0 0 0 0 2.9612 -2.9362 2.4381 H 0 0 0 0 0 0 1.5842 -3.8350 4.4123 H 0 0 0 0 0 0 -1.0277 -3.7325 3.9439 H 0 0 0 0 0 0 -1.5278 -1.2871 -0.6218 H 0 0 0 0 0 0 -3.2714 0.3596 -1.1209 H 0 0 0 0 0 0 -2.7638 2.7863 -1.1115 H 0 0 0 0 0 0 -0.4614 3.5694 -0.5953 H 0 0 0 0 0 0 3.8485 -0.2620 1.4003 H 0 0 0 0 0 0 4.2882 -0.0449 -0.2976 H 0 0 0 0 0 0 4.1314 1.3501 0.7633 H 0 0 0 0 0 0 1.0460 -2.7229 -1.1434 N 0 3 0 0 0 0 0.0503 -2.5642 -1.1063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 53 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 11 53 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03982943 > 11_S_53_13_18_12 > 23.6814 > 0.00013963 > 1 > 11_S_53_13_18_12 > 11_S_53_13_18_12 > ZINC03982943-3157 $$$$ ZINC03982962 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.9417 8.1576 -2.4307 C 0 0 0 0 0 0 3.6449 7.3954 -2.6482 C 0 0 0 0 0 0 3.2187 7.1556 -3.7760 O 0 0 0 0 0 0 3.0574 7.0375 -1.4998 O 0 0 0 0 0 0 1.8372 6.3188 -1.5517 C 0 0 0 0 0 0 1.3602 6.0239 -0.1247 C 0 0 0 0 0 0 0.0379 5.2444 -0.1089 C 0 0 0 0 0 0 0.0455 3.8216 -0.1043 C 0 0 0 0 0 0 1.2637 3.0971 -0.1986 C 0 0 0 0 0 0 1.2881 1.6942 -0.1615 C 0 0 0 0 0 0 0.0899 0.9829 -0.0282 C 0 0 0 0 0 0 -1.1278 1.6786 0.0437 C 0 0 0 0 0 0 -1.1783 3.0980 -0.0137 C 0 0 0 0 0 0 -2.4202 3.7943 0.0220 C 0 0 0 0 0 0 -2.4281 5.2184 0.0068 C 0 0 0 0 0 0 -1.2031 5.9398 -0.0839 C 0 0 0 0 0 0 -1.2475 7.3577 -0.1576 C 0 0 0 0 0 0 -2.4627 8.0579 -0.1002 C 0 0 0 0 0 0 -3.6642 7.3522 0.0333 C 0 0 0 0 0 0 -3.6449 5.9490 0.0850 C 0 0 0 0 0 0 -3.7406 3.0152 0.0649 C 0 0 0 0 0 0 -4.1811 2.7372 1.5123 C 0 0 0 0 0 0 -5.5009 1.9502 1.5984 C 0 0 0 0 0 0 -7.4136 1.4126 3.0571 C 0 0 0 0 0 0 -5.1445 0.8260 3.7871 C 0 0 0 0 0 0 5.6532 7.5429 -1.8801 H 0 0 0 0 0 0 5.3852 8.4287 -3.3886 H 0 0 0 0 0 0 4.7535 9.0693 -1.8647 H 0 0 0 0 0 0 1.9803 5.3879 -2.1026 H 0 0 0 0 0 0 1.0875 6.9027 -2.0879 H 0 0 0 0 0 0 1.2780 6.9469 0.4451 H 0 0 0 0 0 0 2.1327 5.4969 0.4310 H 0 0 0 0 0 0 2.2182 3.5827 -0.3189 H 0 0 0 0 0 0 2.2286 1.1666 -0.2359 H 0 0 0 0 0 0 0.1063 -0.0970 0.0062 H 0 0 0 0 0 0 -2.0086 1.0697 0.1455 H 0 0 0 0 0 0 -0.3614 7.9593 -0.2769 H 0 0 0 0 0 0 -2.4693 9.1373 -0.1591 H 0 0 0 0 0 0 -4.6006 7.8891 0.0834 H 0 0 0 0 0 0 -4.6033 5.4720 0.1882 H 0 0 0 0 0 0 -4.5171 3.5391 -0.4889 H 0 0 0 0 0 0 -3.6629 2.0914 -0.5051 H 0 0 0 0 0 0 -3.3774 2.1953 2.0113 H 0 0 0 0 0 0 -4.2800 3.6891 2.0367 H 0 0 0 0 0 0 -6.2571 2.4990 1.0332 H 0 0 0 0 0 0 -5.3996 0.9791 1.1092 H 0 0 0 0 0 0 -7.6023 0.4493 2.5793 H 0 0 0 0 0 0 -7.7599 1.3491 4.0903 H 0 0 0 0 0 0 -8.0280 2.1633 2.5570 H 0 0 0 0 0 0 -4.1113 1.1647 3.8684 H 0 0 0 0 0 0 -5.5247 0.7305 4.8057 H 0 0 0 0 0 0 -5.1396 -0.1690 3.3384 H 0 0 0 0 0 0 -5.9752 1.7709 2.9978 N 0 3 0 0 0 0 -5.8954 2.6741 3.4480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 53 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 53 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03982962 > 39.727 > 6.60986e-05 > 1 > ZINC03982962-3158 $$$$ ZINC03983022 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 1.7012 4.3521 3.9911 C 0 0 0 0 0 0 1.3629 4.3485 2.6925 C 0 0 0 0 0 0 0.7382 3.1664 1.9711 C 0 0 2 0 0 0 0.6464 2.3701 2.7139 H 0 0 0 0 0 0 1.6275 2.6459 0.8077 C 0 0 0 0 0 0 0.3624 3.8924 -0.8425 C 0 0 0 0 0 0 -0.5861 4.4626 0.2446 C 0 0 0 0 0 0 -0.6786 3.4747 1.4307 C 0 0 1 0 0 0 -1.3210 3.8694 2.2216 H 0 0 0 0 0 0 -1.2403 2.1420 0.8910 C 0 0 0 0 0 0 -0.3626 1.6204 -0.2918 C 0 0 2 0 0 0 -0.9627 1.7388 -1.1959 H 0 0 0 0 0 0 -0.0169 0.0967 -0.1841 C 0 0 2 0 0 0 0.5899 -0.0446 0.7043 H 0 0 0 0 0 0 0.6562 -0.5145 -1.4274 C 0 0 0 0 0 0 -0.1215 -0.6222 -2.6015 C 0 0 0 0 0 0 0.4080 -1.2382 -3.7486 C 0 0 0 0 0 0 1.6745 -1.7178 -3.7580 N 0 3 0 0 0 0 2.4793 -1.6501 -2.6510 C 0 0 0 0 0 0 1.9825 -1.0482 -1.4466 C 0 0 0 0 0 0 2.8244 -1.0293 -0.2999 C 0 0 0 0 0 0 4.1248 -1.5662 -0.3409 C 0 0 0 0 0 0 4.6166 -2.1358 -1.5235 C 0 0 0 0 0 0 3.7988 -2.1695 -2.6651 C 0 0 0 0 0 0 2.1416 -2.3458 -5.0270 C 0 0 0 0 0 0 2.2218 -3.8621 -4.9369 C 0 0 0 0 0 0 3.3556 -4.5300 -5.4488 C 0 0 0 0 0 0 3.4496 -5.9325 -5.3692 C 0 0 0 0 0 0 2.4089 -6.6766 -4.7833 C 0 0 0 0 0 0 1.2705 -6.0187 -4.2819 C 0 0 0 0 0 0 1.1739 -4.6160 -4.3604 C 0 0 0 0 0 0 -1.1876 -0.6259 0.1333 O 0 0 0 0 0 0 1.5471 3.4934 4.6298 H 0 0 0 0 0 0 2.1414 5.2289 4.4480 H 0 0 0 0 0 0 1.5426 5.2469 2.1175 H 0 0 0 0 0 0 2.0767 1.6910 1.0791 H 0 0 0 0 0 0 2.4697 3.3198 0.6343 H 0 0 0 0 0 0 1.2200 4.5556 -0.9748 H 0 0 0 0 0 0 -0.1444 3.8642 -1.8089 H 0 0 0 0 0 0 -0.2390 5.4418 0.5797 H 0 0 0 0 0 0 -1.5800 4.6369 -0.1728 H 0 0 0 0 0 0 -2.2752 2.2694 0.5673 H 0 0 0 0 0 0 -1.2828 1.4185 1.7083 H 0 0 0 0 0 0 -1.1504 -0.2873 -2.6356 H 0 0 0 0 0 0 -0.1718 -1.3701 -4.6557 H 0 0 0 0 0 0 2.5209 -0.6586 0.6646 H 0 0 0 0 0 0 4.7511 -1.5703 0.5453 H 0 0 0 0 0 0 5.6118 -2.5661 -1.5482 H 0 0 0 0 0 0 4.2180 -2.6565 -3.5341 H 0 0 0 0 0 0 1.4665 -2.0792 -5.8418 H 0 0 0 0 0 0 3.1044 -1.9030 -5.2879 H 0 0 0 0 0 0 4.1613 -3.9804 -5.9152 H 0 0 0 0 0 0 4.3164 -6.4434 -5.7660 H 0 0 0 0 0 0 2.4798 -7.7546 -4.7294 H 0 0 0 0 0 0 0.4690 -6.5984 -3.8449 H 0 0 0 0 0 0 0.2838 -4.1405 -3.9783 H 0 0 0 0 0 0 -1.8611 -0.5530 -0.5273 H 0 0 0 0 0 0 0.8267 2.5267 -0.4500 N 0 3 2 0 0 0 1.4295 2.1894 -1.1866 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 58 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 58 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 58 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 18 1 58 1 M END > ZINC03983022 > 3_S_5_8_2_4 > 8_S_3_10_7_9 > 11_R_58_13_10_12 > 13_S_32_11_15_14 > 58_S_11_5_6_59 > 182.055 > 6.81135e-05 > 1 > 3_S_5_8_2_4 > 8_S_3_10_7_9 > 11_R_58_13_10_12 > 13_S_32_11_15_14 > 58_S_11_5_6_59 > 3_S_5_8_2_4 > 8_S_3_10_7_9 > 11_R_58_13_10_12 > 13_S_32_11_15_14 > 58_S_11_5_6_59 > ZINC03983022-3159 $$$$ ZINC03983030 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.5610 0.2327 2.8566 C 0 0 0 0 0 0 4.9753 -0.6335 1.7296 C 0 0 0 0 0 0 6.6036 -0.2741 -0.1095 C 0 0 0 0 0 0 7.0780 0.8339 -1.0637 C 0 0 0 0 0 0 4.1867 -0.4340 -0.6180 C 0 0 0 0 0 0 2.8402 0.2079 -0.3051 C 0 0 0 0 0 0 2.7589 1.6232 -0.3448 C 0 0 0 0 0 0 1.5340 2.2877 -0.1398 C 0 0 0 0 0 0 0.3768 1.5374 0.1210 C 0 0 0 0 0 0 0.4748 0.1413 0.1950 C 0 0 0 0 0 0 1.6862 -0.5773 0.0053 C 0 0 0 0 0 0 1.3389 -1.9678 0.2124 C 0 0 0 0 0 0 -0.0152 -1.9852 0.4916 C 0 0 0 0 0 0 -0.5510 -0.7302 0.4696 O 0 0 0 0 0 0 -0.9737 -3.0837 0.8340 C 0 0 0 0 0 0 2.1874 -3.1512 0.2250 C 0 0 0 0 0 0 3.2625 -3.1537 0.8273 O 0 0 0 0 0 0 1.7359 -4.3376 -0.5539 C 0 0 0 0 0 0 0.9228 -4.2064 -1.7052 C 0 0 0 0 0 0 0.5179 -5.3460 -2.4268 C 0 0 0 0 0 0 0.9289 -6.6285 -2.0132 C 0 0 0 0 0 0 1.7476 -6.7663 -0.8749 C 0 0 0 0 0 0 2.1523 -5.6269 -0.1528 C 0 0 0 0 0 0 0.4892 -7.8552 -2.7862 C 0 0 0 0 0 0 3.8918 2.3547 -0.5596 O 0 0 0 0 0 0 6.6467 0.3150 2.8052 H 0 0 0 0 0 0 5.1455 1.2413 2.8430 H 0 0 0 0 0 0 5.3222 -0.1992 3.8299 H 0 0 0 0 0 0 3.9055 -0.7253 1.9200 H 0 0 0 0 0 0 5.3728 -1.6493 1.7763 H 0 0 0 0 0 0 7.3001 -0.3025 0.7289 H 0 0 0 0 0 0 6.6782 -1.2525 -0.5882 H 0 0 0 0 0 0 7.0316 1.8163 -0.5914 H 0 0 0 0 0 0 8.1156 0.6669 -1.3572 H 0 0 0 0 0 0 6.4923 0.8774 -1.9821 H 0 0 0 0 0 0 4.1359 -1.5111 -0.7392 H 0 0 0 0 0 0 4.4729 -0.0632 -1.6026 H 0 0 0 0 0 0 1.4622 3.3672 -0.1741 H 0 0 0 0 0 0 -0.5782 2.0180 0.2806 H 0 0 0 0 0 0 -0.4874 -3.8776 1.4012 H 0 0 0 0 0 0 -1.8006 -2.7088 1.4385 H 0 0 0 0 0 0 -1.3987 -3.5256 -0.0676 H 0 0 0 0 0 0 0.5993 -3.2339 -2.0473 H 0 0 0 0 0 0 -0.1095 -5.2332 -3.3002 H 0 0 0 0 0 0 2.0675 -7.7470 -0.5509 H 0 0 0 0 0 0 2.7815 -5.7505 0.7179 H 0 0 0 0 0 0 -0.4464 -8.2412 -2.3805 H 0 0 0 0 0 0 0.3346 -7.6199 -3.8397 H 0 0 0 0 0 0 1.2395 -8.6443 -2.7267 H 0 0 0 0 0 0 3.7149 3.2751 -0.7281 H 0 0 0 0 0 0 5.2168 -0.0494 0.3809 N 0 3 0 0 0 0 5.0807 0.9539 0.4597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 51 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03983030 > 19.6705 > 8.11029e-05 > 1 > ZINC03983030-3160 $$$$ ZINC03983438 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.3459 3.2490 -3.3632 C 0 0 0 0 0 0 -1.7182 3.4924 -3.4970 C 0 0 0 0 0 0 -2.6243 2.8911 -2.6072 C 0 0 0 0 0 0 -2.2006 2.0405 -1.5474 C 0 0 0 0 0 0 -0.8001 1.8063 -1.4319 C 0 0 0 0 0 0 0.1062 2.4098 -2.3345 C 0 0 0 0 0 0 -0.1984 0.9846 -0.3219 C 0 0 0 0 0 0 -0.6006 1.5556 1.0228 C 0 0 0 0 0 0 -1.8900 0.9558 1.5293 C 0 0 0 0 0 0 -1.8598 0.4701 2.8580 C 0 0 0 0 0 0 -2.9913 -0.1077 3.4510 C 0 0 0 0 0 0 -4.1792 -0.1964 2.7168 C 0 0 0 0 0 0 -4.2189 0.2846 1.3977 C 0 0 0 0 0 0 -3.0858 0.8589 0.7554 C 0 0 0 0 0 0 -3.3178 1.3526 -0.7063 C 0 0 1 0 0 0 -3.8215 0.1577 -1.5762 C 0 0 0 0 0 0 -2.8408 -1.0257 -1.7136 C 0 0 0 0 0 0 -3.4279 -2.1861 -2.5390 C 0 0 0 0 0 0 -1.3462 -3.1552 -3.5008 C 0 0 0 0 0 0 -0.3812 -4.3529 -3.4452 C 0 0 0 0 0 0 -1.1026 -5.6635 -3.7856 C 0 0 0 0 0 0 -2.3270 -5.8433 -2.8790 C 0 0 0 0 0 0 -3.2530 -4.6160 -2.9471 C 0 0 0 0 0 0 -4.4548 2.2993 -0.6014 C 0 0 0 0 0 0 -5.3527 3.0268 -0.5290 N 0 0 0 0 0 0 0.3581 3.7149 -4.0386 H 0 0 0 0 0 0 -2.0781 4.1422 -4.2828 H 0 0 0 0 0 0 -3.6714 3.1006 -2.7752 H 0 0 0 0 0 0 1.1713 2.2529 -2.2358 H 0 0 0 0 0 0 -0.4550 -0.0700 -0.4068 H 0 0 0 0 0 0 0.8892 1.0311 -0.3959 H 0 0 0 0 0 0 0.1976 1.3333 1.7325 H 0 0 0 0 0 0 -0.6720 2.6447 0.9958 H 0 0 0 0 0 0 -0.9593 0.5475 3.4515 H 0 0 0 0 0 0 -2.9524 -0.4607 4.4722 H 0 0 0 0 0 0 -5.0664 -0.6125 3.1737 H 0 0 0 0 0 0 -5.1723 0.2294 0.8932 H 0 0 0 0 0 0 -4.7667 -0.2160 -1.1844 H 0 0 0 0 0 0 -4.0745 0.5265 -2.5715 H 0 0 0 0 0 0 -1.9271 -0.6599 -2.1793 H 0 0 0 0 0 0 -2.5670 -1.3836 -0.7199 H 0 0 0 0 0 0 -4.3685 -2.4853 -2.0723 H 0 0 0 0 0 0 -3.6818 -1.8520 -3.5472 H 0 0 0 0 0 0 -1.6865 -3.0005 -4.5268 H 0 0 0 0 0 0 -0.7978 -2.2565 -3.2180 H 0 0 0 0 0 0 0.0706 -4.4263 -2.4542 H 0 0 0 0 0 0 0.4456 -4.1969 -4.1410 H 0 0 0 0 0 0 -0.4219 -6.5097 -3.6737 H 0 0 0 0 0 0 -1.4114 -5.6579 -4.8328 H 0 0 0 0 0 0 -2.0037 -6.0147 -1.8506 H 0 0 0 0 0 0 -2.8752 -6.7401 -3.1746 H 0 0 0 0 0 0 -4.0862 -4.7641 -2.2574 H 0 0 0 0 0 0 -3.6858 -4.5304 -3.9462 H 0 0 0 0 0 0 -2.5210 -3.3642 -2.6064 N 0 3 0 0 0 0 -2.1585 -3.5034 -1.6729 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 3 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03983438 > 101.644 > 7.24478e-05 > 1 > 15_ANR_4_14_16_24 > 15_ANR_4_14_16_24 > ZINC03983438-3161 $$$$ ZINC03983517 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.9084 11.8051 -1.3030 C 0 0 0 0 0 0 -3.3736 11.5020 -2.5842 O 0 0 0 0 0 0 -2.1221 10.9280 -2.6546 C 0 0 0 0 0 0 -1.4679 10.3185 -1.5569 C 0 0 0 0 0 0 -0.1970 9.7300 -1.7284 C 0 0 0 0 0 0 0.4311 9.7827 -2.9884 C 0 0 0 0 0 0 -0.2011 10.3783 -4.0939 C 0 0 0 0 0 0 -1.4978 10.9359 -3.9197 C 0 0 0 0 0 0 -2.2132 11.4748 -4.9449 O 0 0 0 0 0 0 0.5107 10.3182 -5.2724 O 0 0 0 0 0 0 0.2848 11.3112 -6.2658 C 0 0 0 0 0 0 0.4890 9.0099 -0.5844 C 0 0 0 0 0 0 1.5097 6.8374 0.0332 C 0 0 0 0 0 0 1.6366 5.3388 -0.3255 C 0 0 0 0 0 0 0.3413 4.6558 -0.4459 N 0 0 0 0 0 0 -0.6452 5.3789 -1.2591 C 0 0 0 0 0 0 -0.7640 6.8748 -0.8899 C 0 0 0 0 0 0 0.1845 3.3405 -0.1251 C 0 0 0 0 0 0 -1.0686 2.7653 0.2016 C 0 0 0 0 0 0 -1.1535 1.3917 0.5190 C 0 0 0 0 0 0 0.0152 0.6087 0.5040 C 0 0 0 0 0 0 1.2401 1.2139 0.1746 C 0 0 0 0 0 0 -4.8219 12.3880 -1.4239 H 0 0 0 0 0 0 -4.1688 10.8989 -0.7552 H 0 0 0 0 0 0 -3.2149 12.4018 -0.7085 H 0 0 0 0 0 0 -1.9432 10.2918 -0.5877 H 0 0 0 0 0 0 1.4173 9.3683 -3.1412 H 0 0 0 0 0 0 -3.0310 11.8325 -4.6233 H 0 0 0 0 0 0 0.1724 12.3072 -5.8344 H 0 0 0 0 0 0 1.1396 11.3435 -6.9413 H 0 0 0 0 0 0 -0.5925 11.0754 -6.8687 H 0 0 0 0 0 0 -0.0265 9.2017 0.3592 H 0 0 0 0 0 0 1.4921 9.4299 -0.4817 H 0 0 0 0 0 0 1.1727 6.9394 1.0673 H 0 0 0 0 0 0 2.4953 7.3055 -0.0164 H 0 0 0 0 0 0 2.2460 4.8546 0.4405 H 0 0 0 0 0 0 2.1775 5.2212 -1.2665 H 0 0 0 0 0 0 -0.3495 5.2817 -2.3057 H 0 0 0 0 0 0 -1.6320 4.9203 -1.1971 H 0 0 0 0 0 0 -1.2428 6.9778 0.0862 H 0 0 0 0 0 0 -1.4267 7.3607 -1.6091 H 0 0 0 0 0 0 -1.9806 3.3432 0.2390 H 0 0 0 0 0 0 -2.1033 0.9396 0.7746 H 0 0 0 0 0 0 -0.0282 -0.4491 0.7425 H 0 0 0 0 0 0 2.1807 0.6729 0.1368 H 0 0 0 0 0 0 0.5627 7.5492 -0.8628 N 0 3 0 0 0 0 0.9376 7.4998 -1.8022 H 0 0 0 0 0 0 1.2757 2.5362 -0.1204 N 0 3 0 0 0 0 2.1928 2.9108 -0.3696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 48 2 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC03983517 > 110.994 > 7.50158e-05 > 1 > ZINC03983517-3162 $$$$ ZINC03983539 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.3035 -1.8585 3.6966 C 0 0 0 0 0 0 4.2313 -1.9012 2.1562 C 0 0 1 0 0 0 3.6612 -2.7915 1.8828 H 0 0 0 0 0 0 3.4795 -0.6528 1.6404 C 0 0 0 0 0 0 3.3211 -0.6244 0.0907 C 0 0 2 0 0 0 4.7672 -0.6811 -0.4811 C 0 0 1 0 0 0 5.2997 0.2025 -0.1239 H 0 0 0 0 0 0 5.5228 -1.9290 0.0358 C 0 0 0 0 0 0 6.3560 -3.1928 1.9587 C 0 0 0 0 0 0 4.8340 -0.6149 -2.0214 C 0 0 0 0 0 0 2.5876 0.6353 -0.4199 C 0 0 0 0 0 0 1.7436 0.5677 -1.5564 C 0 0 0 0 0 0 1.0924 1.7154 -2.0469 C 0 0 0 0 0 0 1.2837 2.9568 -1.4160 C 0 0 0 0 0 0 2.1334 3.0480 -0.2998 C 0 0 0 0 0 0 2.7847 1.8993 0.1903 C 0 0 0 0 0 0 2.7152 -1.8424 -0.3687 O 0 0 0 0 0 0 1.5020 -2.3006 0.0383 C 0 0 0 0 0 0 0.7232 -1.7174 0.7872 O 0 0 0 0 0 0 1.2238 -3.7049 -0.4820 C 0 0 0 0 0 0 2.3322 -4.5333 -0.1410 O 0 0 0 0 0 0 2.2911 -5.8477 -0.5484 C 0 0 0 0 0 0 1.2224 -6.4196 -1.2841 C 0 0 0 0 0 0 1.2643 -7.7759 -1.6625 C 0 0 0 0 0 0 2.3682 -8.5749 -1.3123 C 0 0 0 0 0 0 3.4322 -8.0161 -0.5810 C 0 0 0 0 0 0 3.3905 -6.6602 -0.2029 C 0 0 0 0 0 0 4.9387 -1.0483 4.0574 H 0 0 0 0 0 0 3.3109 -1.7017 4.1233 H 0 0 0 0 0 0 4.6662 -2.7930 4.1252 H 0 0 0 0 0 0 4.0260 0.2245 1.9832 H 0 0 0 0 0 0 2.5036 -0.5780 2.1222 H 0 0 0 0 0 0 5.0611 -2.8386 -0.3554 H 0 0 0 0 0 0 6.5407 -1.9146 -0.3578 H 0 0 0 0 0 0 7.3099 -3.2556 1.4322 H 0 0 0 0 0 0 6.5931 -3.1563 3.0221 H 0 0 0 0 0 0 5.8058 -4.1151 1.7626 H 0 0 0 0 0 0 4.4260 0.3210 -2.4050 H 0 0 0 0 0 0 5.8623 -0.6738 -2.3793 H 0 0 0 0 0 0 4.2779 -1.4300 -2.4867 H 0 0 0 0 0 0 1.5868 -0.3664 -2.0745 H 0 0 0 0 0 0 0.4456 1.6449 -2.9103 H 0 0 0 0 0 0 0.7827 3.8385 -1.7912 H 0 0 0 0 0 0 2.2852 4.0051 0.1794 H 0 0 0 0 0 0 3.4356 2.0255 1.0396 H 0 0 0 0 0 0 0.3065 -4.0858 -0.0312 H 0 0 0 0 0 0 1.0894 -3.6638 -1.5634 H 0 0 0 0 0 0 0.3549 -5.8454 -1.5721 H 0 0 0 0 0 0 0.4456 -8.2059 -2.2222 H 0 0 0 0 0 0 2.3964 -9.6160 -1.6028 H 0 0 0 0 0 0 4.2782 -8.6312 -0.3096 H 0 0 0 0 0 0 4.2106 -6.2439 0.3606 H 0 0 0 0 0 0 5.5817 -2.0016 1.5222 N 0 3 2 0 0 0 6.1081 -1.1934 1.8254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 53 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 53 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03983539 > 2_S_53_4_1_3 > 5_S_17_11_6_4 > 6_R_5_8_10_7 > 53_S_2_8_9_54 > 54.3954 > 8.77373e-05 > 1 > 2_S_53_4_1_3 > 5_S_17_11_6_4 > 6_R_5_8_10_7 > 53_S_2_8_9_54 > 2_S_53_4_1_3 > 5_S_17_11_6_4 > 6_R_5_8_10_7 > 53_S_2_8_9_54 > ZINC03983539-3163 $$$$ ZINC03983543 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.8048 1.1504 5.7606 C 0 0 0 0 0 0 -4.0235 0.6838 4.4372 O 0 0 0 0 0 0 -2.9489 0.6281 3.5783 C 0 0 0 0 0 0 -3.2019 0.1697 2.2716 C 0 0 0 0 0 0 -2.1650 0.0816 1.3230 C 0 0 0 0 0 0 -0.8468 0.4601 1.6615 C 0 0 0 0 0 0 -0.5871 0.9063 2.9792 C 0 0 0 0 0 0 -1.6264 0.9955 3.9269 C 0 0 0 0 0 0 0.2318 0.3392 0.6335 C 0 0 0 0 0 0 0.1553 -0.5229 -0.2436 O 0 0 0 0 0 0 1.3957 1.2389 0.7309 C 0 0 0 0 0 0 2.7492 0.7986 0.5006 C 0 0 0 0 0 0 3.6694 1.8059 0.6359 C 0 0 0 0 0 0 2.9206 3.3238 1.0157 S 0 0 0 0 0 0 1.3374 2.5975 0.9948 C 0 0 0 0 0 0 0.2578 3.4398 1.2281 N 0 0 0 0 0 0 5.1478 1.6777 0.4553 C 0 0 0 0 0 0 4.6501 -0.5860 -0.4122 C 0 0 0 0 0 0 3.2230 -0.5952 0.1752 C 0 0 0 0 0 0 6.9960 0.0651 0.0390 C 0 0 0 0 0 0 7.9133 0.6678 1.0852 C 0 0 0 0 0 0 8.5102 1.9294 0.8676 C 0 0 0 0 0 0 9.3415 2.4958 1.8527 C 0 0 0 0 0 0 9.5829 1.8041 3.0545 C 0 0 0 0 0 0 8.9977 0.5425 3.2710 C 0 0 0 0 0 0 8.1652 -0.0272 2.2886 C 0 0 0 0 0 0 -3.4338 2.1762 5.7657 H 0 0 0 0 0 0 -4.7485 1.1393 6.3060 H 0 0 0 0 0 0 -3.1059 0.5092 6.2991 H 0 0 0 0 0 0 -4.2066 -0.1190 1.9968 H 0 0 0 0 0 0 -2.3910 -0.2784 0.3284 H 0 0 0 0 0 0 0.4105 1.1931 3.2779 H 0 0 0 0 0 0 -1.3845 1.3490 4.9177 H 0 0 0 0 0 0 -0.7075 3.1405 1.3115 H 0 0 0 0 0 0 0.3650 4.4361 1.3747 H 0 0 0 0 0 0 5.4369 2.1807 -0.4693 H 0 0 0 0 0 0 5.6590 2.1953 1.2690 H 0 0 0 0 0 0 5.0132 -1.6128 -0.4825 H 0 0 0 0 0 0 4.6271 -0.1923 -1.4306 H 0 0 0 0 0 0 3.1897 -1.2148 1.0729 H 0 0 0 0 0 0 2.5651 -1.0803 -0.5468 H 0 0 0 0 0 0 7.2322 -0.9977 -0.0422 H 0 0 0 0 0 0 7.1973 0.5019 -0.9413 H 0 0 0 0 0 0 8.3466 2.4751 -0.0515 H 0 0 0 0 0 0 9.8037 3.4599 1.6876 H 0 0 0 0 0 0 10.2269 2.2379 3.8076 H 0 0 0 0 0 0 9.1980 0.0111 4.1917 H 0 0 0 0 0 0 7.7378 -1.0030 2.4732 H 0 0 0 0 0 0 5.5705 0.2485 0.4095 N 0 3 1 0 0 0 5.4899 -0.0856 1.3595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 49 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03983543 > 49_S_17_20_18_50 > 69.6822 > 6.95963e-05 > 1 > 49_S_17_20_18_50 > 49_S_17_20_18_50 > ZINC03983543-3164 $$$$ ZINC03983579 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.6089 7.4716 0.3597 C 0 0 0 0 0 0 -8.3766 6.4716 -0.2661 C 0 0 0 0 0 0 -7.9661 5.1261 -0.2070 C 0 0 0 0 0 0 -6.7808 4.7779 0.4775 C 0 0 0 0 0 0 -6.0186 5.7829 1.1131 C 0 0 0 0 0 0 -6.4324 7.1272 1.0512 C 0 0 0 0 0 0 -6.3266 3.3325 0.5198 C 0 0 0 0 0 0 -4.4285 3.6092 -1.1232 C 0 0 2 0 0 0 -4.5432 4.6847 -0.9810 H 0 0 0 0 0 0 -4.1580 3.4153 -2.6360 C 0 0 0 0 0 0 -4.1528 1.9354 -3.0663 C 0 0 0 0 0 0 -5.3406 1.1613 -2.4614 C 0 0 0 0 0 0 -5.5636 1.4629 -0.9584 C 0 0 1 0 0 0 -6.5083 0.9862 -0.6896 H 0 0 0 0 0 0 -4.4696 0.8746 -0.0297 C 0 0 0 0 0 0 -3.1409 1.6238 -0.0494 C 0 0 0 0 0 0 -2.0635 0.9707 0.0841 N 0 0 0 0 0 0 -0.9051 1.7731 0.0872 O 0 0 0 0 0 0 0.2448 1.0327 0.1229 C 0 0 0 0 0 0 0.2812 -0.2003 0.1251 O 0 0 0 0 0 0 1.4719 1.8833 0.1474 C 0 0 0 0 0 0 1.4077 3.2994 0.1660 C 0 0 0 0 0 0 2.5891 4.0682 0.1880 C 0 0 0 0 0 0 3.8452 3.4353 0.1919 C 0 0 0 0 0 0 3.9217 2.0313 0.1747 C 0 0 0 0 0 0 2.7422 1.2601 0.1530 C 0 0 0 0 0 0 4.9758 4.1775 0.2122 F 0 0 0 0 0 0 -3.2549 3.1476 -0.2183 C 0 0 0 0 0 0 -7.9290 8.5042 0.3188 H 0 0 0 0 0 0 -9.2869 6.7425 -0.7842 H 0 0 0 0 0 0 -8.5808 4.3754 -0.6839 H 0 0 0 0 0 0 -5.1165 5.5412 1.6580 H 0 0 0 0 0 0 -5.8537 7.8992 1.5405 H 0 0 0 0 0 0 -7.2035 2.7146 0.7221 H 0 0 0 0 0 0 -5.6437 3.1753 1.3559 H 0 0 0 0 0 0 -4.9234 3.9445 -3.2073 H 0 0 0 0 0 0 -3.2130 3.8843 -2.9181 H 0 0 0 0 0 0 -4.1779 1.8642 -4.1555 H 0 0 0 0 0 0 -3.2119 1.4642 -2.7783 H 0 0 0 0 0 0 -5.2001 0.0898 -2.6187 H 0 0 0 0 0 0 -6.2444 1.4184 -3.0172 H 0 0 0 0 0 0 -4.2943 -0.1713 -0.2913 H 0 0 0 0 0 0 -4.8230 0.8558 1.0019 H 0 0 0 0 0 0 0.4598 3.8154 0.1663 H 0 0 0 0 0 0 2.5407 5.1471 0.2032 H 0 0 0 0 0 0 4.8883 1.5487 0.1787 H 0 0 0 0 0 0 2.8201 0.1813 0.1406 H 0 0 0 0 0 0 -3.3505 3.5850 0.7758 H 0 0 0 0 0 0 -2.3332 3.5628 -0.6276 H 0 0 0 0 0 0 -5.7074 2.9306 -0.7724 N 0 3 1 0 0 0 -6.3758 3.2399 -1.4654 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 10 1 0 0 0 8 50 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 50 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03983579 > 8_R_50_28_10_9 > 13_S_50_15_12_14 > 67.593 > 9.73962e-05 > 1 > 8_R_50_28_10_9 > 13_S_50_15_12_14 > 50_R_8_13_7_51 > 8_R_50_28_10_9 > 13_S_50_15_12_14 > 50_R_8_13_7_51 > ZINC03983579-3165 $$$$ ZINC03983723 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.1132 -3.3020 6.9154 C 0 0 0 0 0 0 -7.0592 -1.8674 6.3712 C 0 0 0 0 0 0 -7.7483 -1.7558 4.9999 C 0 0 0 0 0 0 -7.6544 -0.3278 4.4330 C 0 0 0 0 0 0 -5.5599 0.0644 5.6781 C 0 0 0 0 0 0 -5.6116 -1.3582 6.2607 C 0 0 0 0 0 0 -6.0691 1.4360 3.6680 C 0 0 0 0 0 0 -4.7734 1.7204 3.0438 N 0 0 0 0 0 0 -4.2610 3.0079 2.8052 C 0 0 0 0 0 0 -4.8257 4.2548 3.1438 C 0 0 0 0 0 0 -4.1099 5.4199 2.7965 C 0 0 0 0 0 0 -2.8671 5.3277 2.1291 C 0 0 0 0 0 0 -2.3211 4.0695 1.7946 C 0 0 0 0 0 0 -3.0394 2.9051 2.1403 C 0 0 0 0 0 0 -2.7575 1.4671 1.9317 C 0 0 0 0 0 0 -1.7824 0.8542 1.3848 N 0 0 0 0 0 0 -0.7206 1.5503 0.8178 C 0 0 0 0 0 0 -0.7800 1.9657 -0.5281 C 0 0 0 0 0 0 0.2957 2.6732 -1.0965 C 0 0 0 0 0 0 1.4495 2.9627 -0.3422 C 0 0 0 0 0 0 1.5145 2.5233 1.0033 C 0 0 0 0 0 0 0.4381 1.8175 1.5751 C 0 0 0 0 0 0 2.4492 3.6625 -0.9798 O 0 0 0 0 0 0 3.6562 3.9056 -0.2717 C 0 0 0 0 0 0 -3.9511 0.7763 2.5492 C 0 0 0 0 0 0 -4.1573 -0.4393 2.6183 O 0 0 0 0 0 0 -6.5951 -4.0043 6.2606 H 0 0 0 0 0 0 -6.6500 -3.3701 7.9010 H 0 0 0 0 0 0 -8.1425 -3.6486 7.0197 H 0 0 0 0 0 0 -7.5950 -1.2306 7.0785 H 0 0 0 0 0 0 -8.7970 -2.0470 5.0872 H 0 0 0 0 0 0 -7.2986 -2.4627 4.2996 H 0 0 0 0 0 0 -8.2303 0.3607 5.0544 H 0 0 0 0 0 0 -8.1076 -0.3117 3.4401 H 0 0 0 0 0 0 -4.5172 0.3703 5.5762 H 0 0 0 0 0 0 -6.0273 0.7678 6.3699 H 0 0 0 0 0 0 -5.1381 -1.3688 7.2445 H 0 0 0 0 0 0 -5.0233 -2.0351 5.6375 H 0 0 0 0 0 0 -6.3264 2.2311 4.3689 H 0 0 0 0 0 0 -6.7986 1.5063 2.8591 H 0 0 0 0 0 0 -5.7749 4.3481 3.6505 H 0 0 0 0 0 0 -4.5114 6.3945 3.0393 H 0 0 0 0 0 0 -2.3292 6.2292 1.8681 H 0 0 0 0 0 0 -1.3716 4.0236 1.2817 H 0 0 0 0 0 0 -1.6484 1.7464 -1.1317 H 0 0 0 0 0 0 0.2422 2.9933 -2.1270 H 0 0 0 0 0 0 2.3819 2.7118 1.6168 H 0 0 0 0 0 0 0.5087 1.4819 2.5992 H 0 0 0 0 0 0 3.4841 4.5269 0.6081 H 0 0 0 0 0 0 4.1361 2.9739 0.0308 H 0 0 0 0 0 0 4.3520 4.4386 -0.9197 H 0 0 0 0 0 0 -6.2400 0.1240 4.3564 N 0 3 0 0 0 0 -5.7517 -0.5444 3.7623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 52 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 52 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03983723 > 75.2472 > 7.50183e-05 > 1 > ZINC03983723-3166 $$$$ ZINC03983762 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.8164 1.9872 -1.2571 C 0 0 0 0 0 0 -0.0701 1.3133 -0.0879 C 0 0 1 0 0 0 -0.1446 0.2374 -0.2635 H 0 0 0 0 0 0 1.4496 1.6596 -0.1609 C 0 0 0 0 0 0 3.6429 1.8029 0.9843 C 0 0 0 0 0 0 4.2658 1.7467 2.3860 C 0 0 0 0 0 0 4.0534 0.4008 3.0581 C 0 0 0 0 0 0 4.8188 0.0630 4.1913 C 0 0 0 0 0 0 4.6162 -1.1686 4.8612 C 0 0 0 0 0 0 3.6326 -2.0655 4.3865 C 0 0 0 0 0 0 2.8645 -1.7213 3.2471 C 0 0 0 0 0 0 3.0688 -0.4956 2.5821 C 0 0 0 0 0 0 2.2353 -0.1678 1.3513 C 0 0 0 0 0 0 3.4800 -3.2466 5.0811 O 0 0 0 0 0 0 2.5266 -4.1953 4.6274 C 0 0 0 0 0 0 5.3289 -1.5584 5.9751 O 0 0 0 0 0 0 6.3466 -0.7025 6.4725 C 0 0 0 0 0 0 -0.7705 1.5875 1.1951 N 0 0 0 0 0 0 -0.4666 2.5530 2.1028 C 0 0 0 0 0 0 0.5455 3.2556 2.1153 O 0 0 0 0 0 0 -1.4963 2.4992 3.1642 C 0 0 0 0 0 0 -1.6487 3.2718 4.3274 C 0 0 0 0 0 0 -2.7487 2.9573 5.1621 C 0 0 0 0 0 0 -3.6423 1.9054 4.8248 C 0 0 0 0 0 0 -3.4560 1.1439 3.6456 C 0 0 0 0 0 0 -2.3570 1.4831 2.8396 C 0 0 0 0 0 0 -1.8808 0.8913 1.5670 C 0 0 0 0 0 0 -2.3832 -0.0691 0.9906 O 0 0 0 0 0 0 -0.8199 3.0746 -1.1655 H 0 0 0 0 0 0 -0.3594 1.7408 -2.2169 H 0 0 0 0 0 0 -1.8565 1.6604 -1.3139 H 0 0 0 0 0 0 1.8862 1.1990 -1.0498 H 0 0 0 0 0 0 1.5506 2.7369 -0.3099 H 0 0 0 0 0 0 4.2337 1.2118 0.2815 H 0 0 0 0 0 0 3.6653 2.8343 0.6277 H 0 0 0 0 0 0 3.8301 2.5179 3.0242 H 0 0 0 0 0 0 5.3345 1.9624 2.3271 H 0 0 0 0 0 0 5.5592 0.7657 4.5431 H 0 0 0 0 0 0 2.1138 -2.3989 2.8696 H 0 0 0 0 0 0 1.2132 -0.5035 1.5306 H 0 0 0 0 0 0 2.6190 -0.7448 0.5077 H 0 0 0 0 0 0 1.5144 -3.7901 4.6573 H 0 0 0 0 0 0 2.7530 -4.5375 3.6167 H 0 0 0 0 0 0 2.5504 -5.0669 5.2817 H 0 0 0 0 0 0 5.9392 0.2561 6.7961 H 0 0 0 0 0 0 6.8147 -1.1694 7.3392 H 0 0 0 0 0 0 7.1265 -0.5345 5.7287 H 0 0 0 0 0 0 -0.9621 4.0701 4.5738 H 0 0 0 0 0 0 -2.9133 3.5245 6.0682 H 0 0 0 0 0 0 -4.4760 1.6843 5.4775 H 0 0 0 0 0 0 -4.1277 0.3399 3.3760 H 0 0 0 0 0 0 2.2549 1.2830 1.0313 N 0 3 2 0 0 0 1.8304 1.7766 1.8090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03983762 > 2_S_18_4_1_3 > 52_R_4_13_5_53 > 74.7927 > 4.73499e-05 > 1 > 2_S_18_4_1_3 > 52_R_4_13_5_53 > 2_S_18_4_1_3 > 52_R_4_13_5_53 > ZINC03983762-3167 $$$$ ZINC03984291 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.3135 -8.7662 5.8310 C 0 0 0 0 0 0 -0.2474 -8.7239 4.4023 C 0 0 0 0 0 0 0.8275 -8.3120 3.3830 C 0 0 0 0 0 0 0.2499 -8.2371 1.9587 C 0 0 0 0 0 0 -1.9833 -7.6934 2.8513 C 0 0 0 0 0 0 -1.4468 -7.7681 4.2922 C 0 0 0 0 0 0 -1.3991 -7.1297 0.5005 C 0 0 0 0 0 0 -2.3095 -5.9195 0.3642 C 0 0 0 0 0 0 -3.7229 -6.0432 0.3665 C 0 0 0 0 0 0 -4.5477 -4.9003 0.2166 C 0 0 0 0 0 0 -3.9763 -3.6168 0.0672 C 0 0 0 0 0 0 -2.5753 -3.5187 0.0744 C 0 0 0 0 0 0 -1.7575 -4.6323 0.2191 C 0 0 0 0 0 0 -0.4296 -4.2996 0.2089 O 0 0 0 0 0 0 -0.3461 -2.9371 0.0300 C 0 0 0 0 0 0 0.8519 -2.3114 -0.0050 C 0 0 0 0 0 0 1.1930 -0.8943 -0.2383 C 0 0 0 0 0 0 0.5232 -0.0660 -1.1650 C 0 0 0 0 0 0 0.9258 1.2724 -1.3043 C 0 0 0 0 0 0 1.9828 1.7449 -0.5103 C 0 0 0 0 0 0 2.6340 0.9674 0.3743 N 0 0 0 0 0 0 2.2442 -0.3133 0.5009 C 0 0 0 0 0 0 -1.7073 -2.3550 -0.0488 C 0 0 0 0 0 0 -2.0538 -1.1821 -0.1569 O 0 0 0 0 0 0 -4.2915 -7.2716 0.5368 O 0 0 0 0 0 0 0.6765 -7.7897 6.1546 H 0 0 0 0 0 0 -0.4461 -9.0873 6.5454 H 0 0 0 0 0 0 1.1450 -9.4684 5.9098 H 0 0 0 0 0 0 -0.5878 -9.7319 4.1555 H 0 0 0 0 0 0 1.6516 -9.0279 3.4054 H 0 0 0 0 0 0 1.2591 -7.3490 3.6625 H 0 0 0 0 0 0 -0.0552 -9.2323 1.6283 H 0 0 0 0 0 0 1.0333 -7.9065 1.2742 H 0 0 0 0 0 0 -2.7973 -6.9683 2.8266 H 0 0 0 0 0 0 -2.4138 -8.6535 2.5597 H 0 0 0 0 0 0 -2.2450 -8.0975 4.9604 H 0 0 0 0 0 0 -1.1627 -6.7712 4.6345 H 0 0 0 0 0 0 -1.8996 -8.0345 0.1511 H 0 0 0 0 0 0 -0.5543 -6.9774 -0.1734 H 0 0 0 0 0 0 -5.6254 -4.9915 0.2190 H 0 0 0 0 0 0 -4.5915 -2.7342 -0.0470 H 0 0 0 0 0 0 1.7190 -2.9478 0.0938 H 0 0 0 0 0 0 -0.2762 -0.4457 -1.7830 H 0 0 0 0 0 0 0.4333 1.9296 -2.0060 H 0 0 0 0 0 0 2.3166 2.7690 -0.5908 H 0 0 0 0 0 0 2.7920 -0.8990 1.2248 H 0 0 0 0 0 0 -5.2307 -7.2791 0.3906 H 0 0 0 0 0 0 -0.9104 -7.3092 1.8915 N 0 3 0 0 0 0 -0.5732 -6.4021 2.1816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 48 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 48 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03984291 > 39.9664 > 7.17507e-05 > 1 > ZINC03984291-3168 $$$$ ZINC03984506 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.3923 0.7082 0.3502 C 0 0 0 0 0 0 -4.9038 0.5682 0.3984 C 0 0 0 0 0 0 -4.1236 -0.4854 0.7846 C 0 0 0 0 0 0 -2.7670 -0.0774 0.6437 C 0 0 0 0 0 0 -2.7337 1.2165 0.2005 C 0 0 0 0 0 0 -4.0569 1.6123 0.0407 N 0 0 0 0 0 0 -4.4775 2.8841 -0.4012 C 0 0 0 0 0 0 -4.5822 3.1508 -1.7812 C 0 0 0 0 0 0 -5.0019 4.4221 -2.2203 C 0 0 0 0 0 0 -5.3163 5.4238 -1.2802 C 0 0 0 0 0 0 -5.2111 5.1557 0.0992 C 0 0 0 0 0 0 -4.7913 3.8851 0.5398 C 0 0 0 0 0 0 -1.5975 2.1494 -0.0962 C 0 0 0 0 0 0 -1.5798 -0.8941 0.9653 C 0 0 0 0 0 0 -1.4245 -2.1389 0.6646 N 0 0 0 0 0 0 -2.3601 -2.7561 -0.0940 N 0 0 0 0 0 0 -2.2901 -4.0442 -0.4512 C 0 0 0 0 0 0 -1.3821 -4.8108 -0.1210 O 0 0 0 0 0 0 -3.4039 -4.6107 -1.3246 C 0 0 0 0 0 0 -2.7542 -6.3407 -3.0045 C 0 0 0 0 0 0 -2.2786 -7.7984 -3.1358 C 0 0 0 0 0 0 -3.2819 -8.6557 -2.6052 O 0 0 0 0 0 0 -3.5223 -8.4432 -1.2195 C 0 0 0 0 0 0 -4.0402 -7.0074 -1.0217 C 0 0 0 0 0 0 -6.7309 1.4898 1.0313 H 0 0 0 0 0 0 -6.7288 0.9687 -0.6537 H 0 0 0 0 0 0 -6.8847 -0.2202 0.6394 H 0 0 0 0 0 0 -4.4921 -1.4316 1.1534 H 0 0 0 0 0 0 -4.3399 2.3818 -2.4995 H 0 0 0 0 0 0 -5.0826 4.6307 -3.2775 H 0 0 0 0 0 0 -5.6377 6.3995 -1.6172 H 0 0 0 0 0 0 -5.4516 5.9252 0.8190 H 0 0 0 0 0 0 -4.7087 3.6771 1.5968 H 0 0 0 0 0 0 -1.6358 2.4938 -1.1299 H 0 0 0 0 0 0 -1.6388 3.0268 0.5502 H 0 0 0 0 0 0 -0.6301 1.6718 0.0561 H 0 0 0 0 0 0 -0.7657 -0.3938 1.4914 H 0 0 0 0 0 0 -3.1186 -2.1504 -0.3841 H 0 0 0 0 0 0 -4.3570 -4.5065 -0.8034 H 0 0 0 0 0 0 -3.4715 -4.0328 -2.2480 H 0 0 0 0 0 0 -3.6345 -6.1787 -3.6293 H 0 0 0 0 0 0 -1.9751 -5.6667 -3.3655 H 0 0 0 0 0 0 -1.3308 -7.9551 -2.6174 H 0 0 0 0 0 0 -2.1133 -8.0496 -4.1843 H 0 0 0 0 0 0 -2.6117 -8.6196 -0.6439 H 0 0 0 0 0 0 -4.2633 -9.1640 -0.8718 H 0 0 0 0 0 0 -4.1851 -6.8134 0.0427 H 0 0 0 0 0 0 -5.0122 -6.8923 -1.5050 H 0 0 0 0 0 0 -3.0762 -6.0329 -1.5893 N 0 3 0 0 0 0 -2.2079 -6.1133 -1.0548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03984506 > 29.7963 > 0.000113936 > 1 > ZINC03984506-3169 $$$$ ZINC03984593 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.2507 7.0686 -9.3827 C 0 0 0 0 0 0 -0.2187 6.1305 -8.3377 C 0 0 0 0 0 0 0.4356 6.4639 -7.1320 C 0 0 0 0 0 0 1.0278 7.7414 -7.0531 C 0 0 0 0 0 0 0.9997 8.6454 -8.0486 N 0 0 0 0 0 0 0.3686 8.3137 -9.1899 C 0 0 0 0 0 0 0.5259 5.5603 -5.9683 C 0 0 0 0 0 0 -0.3747 4.6959 -5.4491 C 0 0 0 0 0 0 -1.7877 4.4732 -5.8357 C 0 0 0 0 0 0 -2.4587 5.0180 -6.7082 O 0 0 0 0 0 0 -2.2350 3.4538 -4.8954 C 0 0 0 0 0 0 -3.4823 2.8218 -4.7622 C 0 0 0 0 0 0 -3.6289 1.8607 -3.7372 C 0 0 0 0 0 0 -2.5438 1.5530 -2.8790 C 0 0 0 0 0 0 -1.2899 2.1993 -3.0389 C 0 0 0 0 0 0 -1.1628 3.1587 -4.0624 C 0 0 0 0 0 0 -0.0532 3.8968 -4.3758 O 0 0 0 0 0 0 -0.1119 1.8647 -2.1379 C 0 0 0 0 0 0 0.4328 1.1913 0.1825 C 0 0 0 0 0 0 -0.0972 1.1473 1.6268 C 0 0 0 0 0 0 -0.3733 2.5601 2.1601 C 0 0 0 0 0 0 -1.3135 3.3121 1.2078 C 0 0 0 0 0 0 -0.7614 3.3185 -0.2286 C 0 0 0 0 0 0 -2.7125 0.6470 -1.8688 O 0 0 0 0 0 0 -0.7424 6.8414 -10.3172 H 0 0 0 0 0 0 -0.6752 5.1628 -8.4802 H 0 0 0 0 0 0 1.5414 8.0511 -6.1546 H 0 0 0 0 0 0 0.3615 9.0588 -9.9718 H 0 0 0 0 0 0 1.4997 5.5612 -5.5006 H 0 0 0 0 0 0 -4.3003 3.0713 -5.4250 H 0 0 0 0 0 0 -4.5869 1.3731 -3.6186 H 0 0 0 0 0 0 0.7366 2.5212 -2.3375 H 0 0 0 0 0 0 0.2044 0.8520 -2.3932 H 0 0 0 0 0 0 0.5617 0.1702 -0.1814 H 0 0 0 0 0 0 1.4181 1.6610 0.1593 H 0 0 0 0 0 0 -1.0110 0.5517 1.6716 H 0 0 0 0 0 0 0.6231 0.6425 2.2734 H 0 0 0 0 0 0 0.5646 3.1081 2.2682 H 0 0 0 0 0 0 -0.8118 2.5071 3.1585 H 0 0 0 0 0 0 -1.4527 4.3365 1.5582 H 0 0 0 0 0 0 -2.3028 2.8509 1.2251 H 0 0 0 0 0 0 0.1588 3.9042 -0.2722 H 0 0 0 0 0 0 -1.4793 3.8173 -0.8818 H 0 0 0 0 0 0 -3.5291 0.1626 -1.9508 H 0 0 0 0 0 0 -0.4974 1.9340 -0.7079 N 0 3 0 0 0 0 -1.3855 1.4361 -0.6947 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 45 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03984593 > 36.1989 > 0.000113001 > 1 > ZINC03984593-3170 $$$$ ZINC03984691 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3009 13.2309 -4.4613 C 0 0 0 0 0 0 0.1991 12.3028 -3.3479 C 0 0 0 0 0 0 -0.4354 10.9055 -3.4187 C 0 0 0 0 0 0 0.0695 9.9744 -2.2996 C 0 0 0 0 0 0 -0.2865 7.7899 -3.4370 C 0 0 0 0 0 0 -0.4981 7.9597 -0.9787 C 0 0 0 0 0 0 -1.5824 6.9066 -0.8140 C 0 0 0 0 0 0 -2.9505 7.2223 -1.0243 C 0 0 0 0 0 0 -3.9539 6.2371 -0.8479 C 0 0 0 0 0 0 -3.6080 4.9216 -0.4664 C 0 0 0 0 0 0 -2.2476 4.6312 -0.2719 C 0 0 0 0 0 0 -1.2549 5.5889 -0.4387 C 0 0 0 0 0 0 -0.0071 5.0798 -0.1979 O 0 0 0 0 0 0 -0.1578 3.7573 0.1520 C 0 0 0 0 0 0 0.9157 2.9825 0.4258 C 0 0 0 0 0 0 1.0030 1.5779 0.8710 C 0 0 0 0 0 0 0.1085 0.9869 1.7894 C 0 0 0 0 0 0 0.2790 -0.3622 2.1413 C 0 0 0 0 0 0 1.3359 -1.0817 1.5615 C 0 0 0 0 0 0 2.1994 -0.5322 0.6879 N 0 0 0 0 0 0 2.0310 0.7605 0.3570 C 0 0 0 0 0 0 -1.5921 3.3874 0.1114 C 0 0 0 0 0 0 -2.1296 2.3024 0.3164 O 0 0 0 0 0 0 -3.2983 8.4817 -1.4283 O 0 0 0 0 0 0 -0.0660 12.8343 -5.4499 H 0 0 0 0 0 0 -1.3804 13.3773 -4.4068 H 0 0 0 0 0 0 0.1654 14.2143 -4.3858 H 0 0 0 0 0 0 -0.0155 12.7633 -2.3820 H 0 0 0 0 0 0 1.2855 12.2233 -3.4150 H 0 0 0 0 0 0 -0.2193 10.4819 -4.3999 H 0 0 0 0 0 0 -1.5205 11.0064 -3.3552 H 0 0 0 0 0 0 -0.0973 10.4823 -1.3478 H 0 0 0 0 0 0 1.1479 9.8252 -2.3819 H 0 0 0 0 0 0 -0.8376 6.8490 -3.4032 H 0 0 0 0 0 0 -0.5413 8.2627 -4.3852 H 0 0 0 0 0 0 0.7782 7.5519 -3.4522 H 0 0 0 0 0 0 -0.6212 8.6611 -0.1519 H 0 0 0 0 0 0 0.4962 7.5218 -0.8756 H 0 0 0 0 0 0 -4.9975 6.4714 -1.0089 H 0 0 0 0 0 0 -4.3602 4.1560 -0.3294 H 0 0 0 0 0 0 1.8761 3.4740 0.3698 H 0 0 0 0 0 0 -0.6891 1.5559 2.2422 H 0 0 0 0 0 0 -0.3886 -0.8412 2.8424 H 0 0 0 0 0 0 1.4948 -2.1211 1.8086 H 0 0 0 0 0 0 2.7443 1.1590 -0.3498 H 0 0 0 0 0 0 -4.2388 8.6283 -1.3825 H 0 0 0 0 0 0 -0.6260 8.6604 -2.2813 N 0 3 1 0 0 0 -1.6264 8.8502 -2.3200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 47 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 47 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03984691 > 47_R_6_4_5_48 > 29.4098 > 9.58564e-05 > 1 > 47_R_6_4_5_48 > 47_R_6_4_5_48 > ZINC03984691-3171 $$$$ ZINC03984757 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.8551 3.8031 1.1985 C 0 0 0 0 0 0 0.7863 2.7435 0.0895 C 0 0 0 0 0 0 0.0841 3.2843 -1.1681 C 0 0 0 0 0 0 0.0504 2.2331 -2.2913 C 0 0 0 0 0 0 2.1175 1.1928 -1.4261 C 0 0 0 0 0 0 2.1853 2.2259 -0.2873 C 0 0 0 0 0 0 1.4720 0.8536 -3.7936 C 0 0 0 0 0 0 1.1965 1.6199 -5.0777 C 0 0 0 0 0 0 1.8922 2.8201 -5.3809 C 0 0 0 0 0 0 1.6434 3.5125 -6.5921 C 0 0 0 0 0 0 0.6942 3.0225 -7.5163 C 0 0 0 0 0 0 0.0117 1.8390 -7.1907 C 0 0 0 0 0 0 0.2485 1.1490 -6.0076 C 0 0 0 0 0 0 -0.5260 0.0241 -5.9086 O 0 0 0 0 0 0 -1.3055 -0.0407 -7.0418 C 0 0 0 0 0 0 -2.1679 -1.0568 -7.2540 C 0 0 0 0 0 0 -3.1237 -1.2517 -8.3565 C 0 0 0 0 0 0 -3.9595 -0.2256 -8.8372 C 0 0 0 0 0 0 -4.8422 -0.5055 -9.8950 C 0 0 0 0 0 0 -4.9442 -1.7207 -10.4630 N 0 0 0 0 0 0 -4.1546 -2.7055 -9.9991 C 0 0 0 0 0 0 -3.2359 -2.5218 -8.9503 C 0 0 0 0 0 0 -1.0024 1.1002 -7.9323 C 0 0 0 0 0 0 -1.4569 1.3788 -9.0376 O 0 0 0 0 0 0 2.7915 3.3256 -4.4831 O 0 0 0 0 0 0 1.4263 4.6793 0.8883 H 0 0 0 0 0 0 -0.1414 4.1446 1.4828 H 0 0 0 0 0 0 1.3268 3.4052 2.0983 H 0 0 0 0 0 0 0.2022 1.9053 0.4756 H 0 0 0 0 0 0 -0.9350 3.5889 -0.9221 H 0 0 0 0 0 0 0.5902 4.1854 -1.5201 H 0 0 0 0 0 0 -0.4153 2.6736 -3.1745 H 0 0 0 0 0 0 -0.5771 1.3904 -1.9952 H 0 0 0 0 0 0 3.1317 0.8930 -1.6961 H 0 0 0 0 0 0 1.6026 0.2926 -1.0850 H 0 0 0 0 0 0 2.8246 3.0605 -0.5821 H 0 0 0 0 0 0 2.6622 1.7764 0.5860 H 0 0 0 0 0 0 2.4685 0.4198 -3.8919 H 0 0 0 0 0 0 0.7753 0.0223 -3.6730 H 0 0 0 0 0 0 2.1702 4.4272 -6.8279 H 0 0 0 0 0 0 0.4930 3.5366 -8.4469 H 0 0 0 0 0 0 -2.2282 -1.8099 -6.4829 H 0 0 0 0 0 0 -3.9352 0.7709 -8.4234 H 0 0 0 0 0 0 -5.4893 0.2649 -10.2879 H 0 0 0 0 0 0 -4.2582 -3.6694 -10.4754 H 0 0 0 0 0 0 -2.6281 -3.3525 -8.6238 H 0 0 0 0 0 0 3.3106 4.0343 -4.8527 H 0 0 0 0 0 0 1.4201 1.7502 -2.6138 N 0 3 0 0 0 0 1.9583 2.5564 -2.9264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 48 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 48 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03984757 > 18.2365 > 8.26981e-05 > 1 > ZINC03984757-3172 $$$$ ZINC03985371 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.7680 -0.6957 2.7971 C 0 0 0 0 0 0 -3.1940 -0.8180 2.2250 C 0 0 0 0 0 0 -3.5890 1.6636 2.0198 C 0 0 0 0 0 0 -4.3585 1.7080 3.3523 C 0 0 0 0 0 0 -3.0431 0.2396 -0.0313 C 0 0 1 0 0 0 -2.0559 -0.2215 0.0059 H 0 0 0 0 0 0 -3.9446 -0.7092 -0.8568 C 0 0 0 0 0 0 -5.2915 -0.5691 -0.4191 O 0 0 0 0 0 0 -2.8399 1.5979 -0.7095 C 0 0 0 0 0 0 -3.9228 2.2596 -1.3389 C 0 0 0 0 0 0 -3.7430 3.5121 -1.9515 C 0 0 0 0 0 0 -2.4773 4.1193 -1.9373 C 0 0 0 0 0 0 -1.3963 3.4725 -1.3132 C 0 0 0 0 0 0 -1.5510 2.1994 -0.6858 C 0 0 0 0 0 0 -0.2755 1.8283 -0.1440 C 0 0 0 0 0 0 0.5992 2.8323 -0.4600 C 0 0 0 0 0 0 -0.0695 3.8441 -1.1478 N 0 0 0 0 0 0 0.5133 5.0919 -1.6178 C 0 0 0 0 0 0 2.0208 2.9105 -0.1450 C 0 0 0 0 0 0 2.9832 3.0445 -1.1692 C 0 0 0 0 0 0 4.3555 3.1078 -0.8583 C 0 0 0 0 0 0 4.7772 3.0330 0.4825 C 0 0 0 0 0 0 3.8254 2.8928 1.5101 C 0 0 0 0 0 0 2.4536 2.8290 1.1956 C 0 0 0 0 0 0 -1.0082 -0.6415 2.0179 H 0 0 0 0 0 0 -1.6525 0.1776 3.4396 H 0 0 0 0 0 0 -1.5311 -1.5674 3.4093 H 0 0 0 0 0 0 -3.9065 -0.9230 3.0440 H 0 0 0 0 0 0 -3.2781 -1.7516 1.6673 H 0 0 0 0 0 0 -2.5620 2.0011 2.1688 H 0 0 0 0 0 0 -4.0649 2.4012 1.3732 H 0 0 0 0 0 0 -4.4117 2.7329 3.7231 H 0 0 0 0 0 0 -5.3846 1.3554 3.2387 H 0 0 0 0 0 0 -3.8780 1.1201 4.1346 H 0 0 0 0 0 0 -3.8479 -0.5254 -1.9293 H 0 0 0 0 0 0 -3.6514 -1.7485 -0.6982 H 0 0 0 0 0 0 -5.8644 -1.0088 -1.0415 H 0 0 0 0 0 0 -4.9116 1.8212 -1.3638 H 0 0 0 0 0 0 -4.5744 4.0095 -2.4348 H 0 0 0 0 0 0 -2.3349 5.0806 -2.4101 H 0 0 0 0 0 0 -0.0248 0.9261 0.3912 H 0 0 0 0 0 0 0.9376 4.9492 -2.6118 H 0 0 0 0 0 0 -0.2450 5.8733 -1.6650 H 0 0 0 0 0 0 1.2978 5.4274 -0.9385 H 0 0 0 0 0 0 2.6687 3.0978 -2.2014 H 0 0 0 0 0 0 5.0853 3.2136 -1.6484 H 0 0 0 0 0 0 5.8302 3.0837 0.7220 H 0 0 0 0 0 0 4.1497 2.8373 2.5395 H 0 0 0 0 0 0 1.7308 2.7272 1.9912 H 0 0 0 0 0 0 -3.6022 0.3234 1.3549 N 0 3 0 0 0 0 -4.5776 0.1461 1.1113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 50 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 5 50 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03985371 > 5_R_50_7_9_6 > 36.0878 > 6.27047e-05 > 1 > 5_R_50_7_9_6 > 5_R_50_7_9_6 > ZINC03985371-3173 $$$$ ZINC03985495 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 1.0085 0.4572 -1.5094 C 0 0 0 0 0 0 2.2180 0.9204 -2.0621 C 0 0 0 0 0 0 2.7814 2.1321 -1.6211 C 0 0 0 0 0 0 2.1259 2.8829 -0.6118 C 0 0 0 0 0 0 0.9086 2.4250 -0.0662 C 0 0 0 0 0 0 0.3550 1.2052 -0.5112 C 0 0 0 0 0 0 0.3032 3.1725 0.9138 O 0 0 0 0 0 0 -0.9864 3.6780 0.5997 C 0 0 0 0 0 0 -0.8445 5.1773 0.2738 C 0 0 0 0 0 0 0.5696 6.8599 -0.8674 C 0 0 0 0 0 0 1.7661 7.0372 -1.8204 C 0 0 0 0 0 0 1.6047 6.2852 -3.1333 C 0 0 0 0 0 0 0.6622 5.3312 -3.2476 C 0 0 0 0 0 0 -0.3232 4.9639 -2.1533 C 0 0 0 0 0 0 2.5630 6.5129 -4.2250 C 0 0 0 0 0 0 3.0460 7.7405 -4.6028 C 0 0 0 0 0 0 3.8962 7.5419 -5.6806 N 0 0 0 0 0 0 4.3919 8.2695 -6.1743 H 0 0 0 0 0 0 3.9759 6.2067 -6.0118 C 0 0 0 0 0 0 3.1351 5.5151 -5.0946 C 0 0 0 0 0 0 3.0980 4.1112 -5.2583 C 0 0 0 0 0 0 3.8576 3.5190 -6.2862 C 0 0 0 0 0 0 4.6407 4.3353 -7.1275 C 0 0 0 0 0 0 4.7223 5.6775 -7.0133 N 0 0 0 0 0 0 2.6416 4.0809 -0.1735 O 0 0 0 0 0 0 4.0505 4.1855 -0.3669 C 0 0 0 0 0 0 4.3775 3.8753 -1.8361 C 0 0 0 0 0 0 3.9688 2.5528 -2.1745 O 0 0 0 0 0 0 0.5921 -0.4837 -1.8423 H 0 0 0 0 0 0 2.7240 0.3384 -2.8201 H 0 0 0 0 0 0 -0.5584 0.8230 -0.0775 H 0 0 0 0 0 0 -1.4758 3.1392 -0.2131 H 0 0 0 0 0 0 -1.6256 3.5513 1.4743 H 0 0 0 0 0 0 -1.8169 5.6066 0.0268 H 0 0 0 0 0 0 -0.5082 5.6795 1.1826 H 0 0 0 0 0 0 -0.2642 7.4845 -1.1942 H 0 0 0 0 0 0 0.8538 7.2102 0.1263 H 0 0 0 0 0 0 1.8945 8.1011 -2.0236 H 0 0 0 0 0 0 2.6888 6.7012 -1.3460 H 0 0 0 0 0 0 0.5508 4.7941 -4.1802 H 0 0 0 0 0 0 -0.4293 3.8791 -2.1535 H 0 0 0 0 0 0 -1.2965 5.3869 -2.4078 H 0 0 0 0 0 0 2.8545 8.7317 -4.2131 H 0 0 0 0 0 0 2.5116 3.4925 -4.5977 H 0 0 0 0 0 0 3.8541 2.4474 -6.4343 H 0 0 0 0 0 0 5.2294 3.8925 -7.9188 H 0 0 0 0 0 0 4.5731 3.4984 0.3010 H 0 0 0 0 0 0 4.3755 5.1936 -0.1090 H 0 0 0 0 0 0 5.4493 3.9674 -2.0139 H 0 0 0 0 0 0 3.8854 4.5899 -2.4925 H 0 0 0 0 0 0 0.1311 5.4432 -0.8182 N 0 3 2 0 0 0 0.9654 4.9100 -0.5782 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 51 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03985495 > 51_R_9_14_10_52 > 23.5238 > 0.000122884 > 1 > 51_R_9_14_10_52 > 51_R_9_14_10_52 > ZINC03985495-3174 $$$$ ZINC03985591 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -12.3057 3.4689 3.9449 C 0 0 0 0 0 0 -11.0866 4.3311 4.0567 C 0 0 0 0 0 0 -10.7121 5.0159 5.2805 C 0 0 0 0 0 0 -9.5888 5.7689 5.3046 C 0 0 0 0 0 0 -8.7395 5.9140 4.1267 C 0 0 0 0 0 0 -7.6848 6.5460 4.1084 O 0 0 0 0 0 0 -9.2064 5.2497 3.0287 N 0 0 0 0 0 0 -10.3439 4.4582 3.0037 N 0 0 0 0 0 0 -8.4990 5.3432 1.7499 C 0 0 0 0 0 0 -7.2574 4.4302 1.7248 C 0 0 0 0 0 0 -6.4078 4.6255 0.4570 C 0 0 0 0 0 0 -4.6425 3.5339 -0.8872 C 0 0 0 0 0 0 -3.4336 2.5853 -0.8345 C 0 0 0 0 0 0 -2.4130 3.0656 0.0924 N 0 0 0 0 0 0 -2.8738 3.4655 1.4204 C 0 0 0 0 0 0 -4.0972 4.3952 1.3478 C 0 0 0 0 0 0 -1.1043 2.7737 -0.1067 C 0 0 0 0 0 0 -0.7339 1.4242 -0.3010 C 0 0 0 0 0 0 0.6144 1.0661 -0.4778 C 0 0 0 0 0 0 1.6122 2.0554 -0.4645 C 0 0 0 0 0 0 1.2632 3.4082 -0.2848 C 0 0 0 0 0 0 -0.0974 3.7804 -0.1104 C 0 0 0 0 0 0 -0.4097 5.1548 0.0353 C 0 0 0 0 0 0 0.6057 6.1307 0.0311 C 0 0 0 0 0 0 1.9495 5.7475 -0.1254 C 0 0 0 0 0 0 2.2769 4.3890 -0.2862 C 0 0 0 0 0 0 -12.9730 3.8408 3.1671 H 0 0 0 0 0 0 -12.0340 2.4427 3.6974 H 0 0 0 0 0 0 -12.8633 3.4507 4.8813 H 0 0 0 0 0 0 -11.3319 4.9214 6.1600 H 0 0 0 0 0 0 -9.3064 6.2826 6.2116 H 0 0 0 0 0 0 -8.2116 6.3830 1.5773 H 0 0 0 0 0 0 -9.1720 5.0874 0.9292 H 0 0 0 0 0 0 -7.5792 3.3911 1.8103 H 0 0 0 0 0 0 -6.6583 4.6359 2.6111 H 0 0 0 0 0 0 -6.1615 5.6804 0.3180 H 0 0 0 0 0 0 -7.0194 4.3415 -0.4016 H 0 0 0 0 0 0 -4.3553 4.4687 -1.3732 H 0 0 0 0 0 0 -5.4211 3.0838 -1.5055 H 0 0 0 0 0 0 -3.0042 2.4831 -1.8340 H 0 0 0 0 0 0 -3.7473 1.5850 -0.5304 H 0 0 0 0 0 0 -3.1162 2.5648 1.9874 H 0 0 0 0 0 0 -2.0686 3.9557 1.9722 H 0 0 0 0 0 0 -3.7938 5.3685 0.9576 H 0 0 0 0 0 0 -4.4645 4.5700 2.3592 H 0 0 0 0 0 0 -1.4783 0.6424 -0.2982 H 0 0 0 0 0 0 0.8867 0.0297 -0.6177 H 0 0 0 0 0 0 2.6467 1.7710 -0.5984 H 0 0 0 0 0 0 -1.4315 5.4788 0.1418 H 0 0 0 0 0 0 0.3565 7.1762 0.1441 H 0 0 0 0 0 0 2.7303 6.4951 -0.1296 H 0 0 0 0 0 0 3.3120 4.1054 -0.4149 H 0 0 0 0 0 0 -5.1583 3.8192 0.4771 N 0 3 0 0 0 0 -5.3822 2.9162 0.8697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 53 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03985591 > 72.9154 > 6.83231e-05 > 1 > ZINC03985591-3175 $$$$ ZINC03985873 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.3224 1.3366 1.3817 C 0 0 0 0 0 0 4.8876 0.8532 1.3237 C 0 0 0 0 0 0 3.8568 1.6293 1.8904 C 0 0 0 0 0 0 2.5248 1.1761 1.8476 C 0 0 0 0 0 0 2.2127 -0.0545 1.2306 C 0 0 0 0 0 0 3.2492 -0.8384 0.6786 C 0 0 0 0 0 0 4.5809 -0.3838 0.7220 C 0 0 0 0 0 0 0.7710 -0.5343 1.1769 C 0 0 0 0 0 0 -0.0160 -0.0266 -0.0570 C 0 0 0 0 0 0 0.7028 -0.2621 -1.4028 C 0 0 0 0 0 0 -0.1445 0.1963 -2.6058 C 0 0 0 0 0 0 -2.2224 -0.1933 -1.3423 C 0 0 0 0 0 0 -1.4161 -0.6657 -0.1180 C 0 0 0 0 0 0 -2.3022 -0.1077 -3.8114 C 0 0 0 0 0 0 -1.8024 -0.8431 -5.0641 C 0 0 0 0 0 0 -1.6358 -2.2008 -4.6815 O 0 0 0 0 0 0 -1.1402 -3.0870 -5.6129 C 0 0 0 0 0 0 -0.8374 -2.7519 -6.9578 C 0 0 0 0 0 0 -0.3274 -3.7273 -7.8376 C 0 0 0 0 0 0 -0.1152 -5.0435 -7.3859 C 0 0 0 0 0 0 -0.4164 -5.3837 -6.0560 C 0 0 0 0 0 0 -0.9273 -4.4106 -5.1773 C 0 0 0 0 0 0 0.3792 -5.9974 -8.2224 O 0 0 0 0 0 0 -0.1970 1.3637 0.0989 O 0 0 0 0 0 0 6.7988 0.9905 2.2994 H 0 0 0 0 0 0 6.8973 0.9607 0.5348 H 0 0 0 0 0 0 6.3692 2.4258 1.3617 H 0 0 0 0 0 0 4.0874 2.5702 2.3706 H 0 0 0 0 0 0 1.7508 1.7766 2.3050 H 0 0 0 0 0 0 3.0350 -1.7938 0.2221 H 0 0 0 0 0 0 5.3692 -0.9920 0.3008 H 0 0 0 0 0 0 0.2647 -0.2465 2.1005 H 0 0 0 0 0 0 0.7835 -1.6255 1.1837 H 0 0 0 0 0 0 1.6584 0.2650 -1.4256 H 0 0 0 0 0 0 0.9451 -1.3211 -1.5066 H 0 0 0 0 0 0 0.3976 -0.0405 -3.5212 H 0 0 0 0 0 0 -0.2580 1.2822 -2.5839 H 0 0 0 0 0 0 -3.1820 -0.7124 -1.3547 H 0 0 0 0 0 0 -2.4467 0.8717 -1.2519 H 0 0 0 0 0 0 -1.3242 -1.7528 -0.1400 H 0 0 0 0 0 0 -1.9714 -0.4330 0.7930 H 0 0 0 0 0 0 -3.3349 -0.4183 -3.6420 H 0 0 0 0 0 0 -2.3291 0.9710 -3.9755 H 0 0 0 0 0 0 -2.5317 -0.7509 -5.8710 H 0 0 0 0 0 0 -0.8592 -0.4199 -5.4130 H 0 0 0 0 0 0 -0.9869 -1.7592 -7.3534 H 0 0 0 0 0 0 -0.1026 -3.4569 -8.8593 H 0 0 0 0 0 0 -0.2573 -6.3961 -5.7122 H 0 0 0 0 0 0 -1.1578 -4.6943 -4.1611 H 0 0 0 0 0 0 0.5263 -5.7160 -9.1129 H 0 0 0 0 0 0 0.6166 1.7339 0.4267 H 0 0 0 0 0 0 -1.4886 -0.4441 -2.6115 N 0 3 0 0 0 0 -1.3426 -1.4453 -2.6729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 52 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03985873 > 34.7756 > 0.000110489 > 1 > ZINC03985873-3176 $$$$ ZINC03986395 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.2497 0.6715 2.9450 C 0 0 0 0 0 0 2.5868 1.7000 1.8787 C 0 0 0 0 0 0 3.8740 2.2788 1.8736 C 0 0 0 0 0 0 4.2200 3.2398 0.9068 C 0 0 0 0 0 0 3.2793 3.6253 -0.0638 C 0 0 0 0 0 0 1.9954 3.0493 -0.0653 C 0 0 0 0 0 0 1.6317 2.0878 0.9048 C 0 0 0 0 0 0 0.2907 1.4729 0.8939 C 0 0 0 0 0 0 -0.9199 2.0598 0.7804 C 0 0 0 0 0 0 -1.2429 3.5040 0.7482 C 0 0 0 0 0 0 -0.5003 4.4801 0.8017 O 0 0 0 0 0 0 -2.6967 3.5161 0.6437 C 0 0 0 0 0 0 -3.5947 4.5935 0.5685 C 0 0 0 0 0 0 -4.9728 4.2987 0.4707 C 0 0 0 0 0 0 -5.4210 2.9543 0.4533 C 0 0 0 0 0 0 -4.4947 1.8824 0.5417 C 0 0 0 0 0 0 -3.1240 2.1938 0.6316 C 0 0 0 0 0 0 -2.0766 1.3164 0.7171 O 0 0 0 0 0 0 -4.9658 0.4380 0.5474 C 0 0 0 0 0 0 -5.1957 0.2468 -1.9369 C 0 0 0 0 0 0 -6.0527 -0.6255 -2.8513 C 0 0 0 0 0 0 -6.5092 -1.7509 -1.9257 C 0 0 0 0 0 0 -6.6189 -1.0939 -0.5425 C 0 0 0 0 0 0 -6.7549 2.6834 0.3213 O 0 0 0 0 0 0 2.0965 -0.3090 2.4942 H 0 0 0 0 0 0 3.0527 0.5808 3.6772 H 0 0 0 0 0 0 1.3445 0.9567 3.4815 H 0 0 0 0 0 0 4.6065 1.9916 2.6144 H 0 0 0 0 0 0 5.2064 3.6814 0.9106 H 0 0 0 0 0 0 3.5422 4.3638 -0.8073 H 0 0 0 0 0 0 1.2921 3.3561 -0.8248 H 0 0 0 0 0 0 0.3024 0.3939 0.9107 H 0 0 0 0 0 0 -3.2336 5.6133 0.5836 H 0 0 0 0 0 0 -5.6739 5.1195 0.4033 H 0 0 0 0 0 0 -4.1206 -0.2522 0.5540 H 0 0 0 0 0 0 -5.5180 0.2760 1.4746 H 0 0 0 0 0 0 -5.1163 1.2752 -2.2940 H 0 0 0 0 0 0 -4.1858 -0.1651 -1.8812 H 0 0 0 0 0 0 -5.5081 -0.9886 -3.7249 H 0 0 0 0 0 0 -6.9159 -0.0618 -3.2104 H 0 0 0 0 0 0 -5.7518 -2.5369 -1.9033 H 0 0 0 0 0 0 -7.4443 -2.2106 -2.2511 H 0 0 0 0 0 0 -6.2503 -1.7669 0.2343 H 0 0 0 0 0 0 -7.6580 -0.8594 -0.3049 H 0 0 0 0 0 0 -7.2936 3.4606 0.4392 H 0 0 0 0 0 0 -5.8485 0.1714 -0.6107 N 0 3 0 0 0 0 -6.5213 0.9344 -0.5698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03986395 > 68.1911 > 4.9437e-05 > 1 > ZINC03986395-3177 $$$$ ZINC03986398 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.4815 5.6911 0.7990 C 0 0 0 0 0 0 1.4649 4.7016 1.3452 C 0 0 0 0 0 0 1.8904 3.3891 1.6422 C 0 0 0 0 0 0 0.9824 2.4398 2.1437 C 0 0 0 0 0 0 -0.3604 2.7989 2.3509 C 0 0 0 0 0 0 -0.7915 4.1055 2.0545 C 0 0 0 0 0 0 0.1121 5.0741 1.5571 C 0 0 0 0 0 0 -0.3486 6.4363 1.2232 C 0 0 0 0 0 0 -1.5793 6.7901 0.8059 C 0 0 0 0 0 0 -1.9917 8.1716 0.5171 C 0 0 0 0 0 0 -1.3372 9.2060 0.6227 O 0 0 0 0 0 0 -3.3647 8.0175 0.0509 C 0 0 0 0 0 0 -4.2966 8.9737 -0.3854 C 0 0 0 0 0 0 -5.5668 8.5148 -0.8017 C 0 0 0 0 0 0 -5.8778 7.1320 -0.7724 C 0 0 0 0 0 0 -4.9249 6.1871 -0.3128 C 0 0 0 0 0 0 -3.6622 6.6592 0.0912 C 0 0 0 0 0 0 -2.6061 5.9139 0.5413 O 0 0 0 0 0 0 -5.2529 4.7051 -0.2594 C 0 0 0 0 0 0 -4.6766 4.2561 -2.6508 C 0 0 0 0 0 0 -5.1155 3.1953 -3.6575 C 0 0 0 0 0 0 -5.7319 2.1149 -2.7721 C 0 0 0 0 0 0 -6.3366 2.8837 -1.5890 C 0 0 0 0 0 0 -7.0932 6.6951 -1.2211 O 0 0 0 0 0 0 2.1271 6.1390 -0.1297 H 0 0 0 0 0 0 2.6655 6.4862 1.5221 H 0 0 0 0 0 0 3.4358 5.2072 0.5883 H 0 0 0 0 0 0 2.9213 3.1017 1.4898 H 0 0 0 0 0 0 1.3200 1.4395 2.3754 H 0 0 0 0 0 0 -1.0549 2.0734 2.7485 H 0 0 0 0 0 0 -1.8216 4.3620 2.2457 H 0 0 0 0 0 0 0.3674 7.2302 1.3874 H 0 0 0 0 0 0 -4.0400 10.0246 -0.4058 H 0 0 0 0 0 0 -6.2896 9.2393 -1.1517 H 0 0 0 0 0 0 -4.3976 4.1242 0.0903 H 0 0 0 0 0 0 -6.0516 4.5695 0.4717 H 0 0 0 0 0 0 -4.5855 5.2468 -3.0998 H 0 0 0 0 0 0 -3.7014 3.9866 -2.2393 H 0 0 0 0 0 0 -4.2914 2.8238 -4.2694 H 0 0 0 0 0 0 -5.8705 3.6039 -4.3319 H 0 0 0 0 0 0 -4.9488 1.4429 -2.4155 H 0 0 0 0 0 0 -6.4669 1.5053 -3.3010 H 0 0 0 0 0 0 -6.1766 2.3419 -0.6546 H 0 0 0 0 0 0 -7.4139 3.0053 -1.7150 H 0 0 0 0 0 0 -7.7109 7.4096 -1.3462 H 0 0 0 0 0 0 -5.7036 4.2248 -1.5848 N 0 3 0 0 0 0 -6.4226 4.8959 -1.8453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03986398 > 62.0855 > 6.01727e-05 > 1 > ZINC03986398-3178 $$$$ ZINC03986497 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.1284 -10.0295 -0.2205 C 0 0 0 0 0 0 1.6303 -9.0713 0.8666 C 0 0 0 0 0 0 2.0829 -7.6456 0.6174 C 0 0 0 0 0 0 1.2851 -6.7715 -0.1471 C 0 0 0 0 0 0 1.7064 -5.4482 -0.3794 C 0 0 0 0 0 0 2.9287 -4.9791 0.1517 C 0 0 0 0 0 0 3.7259 -5.8636 0.9089 C 0 0 0 0 0 0 3.3076 -7.1878 1.1421 C 0 0 0 0 0 0 3.4156 -3.6056 -0.0646 C 0 0 0 0 0 0 2.7485 -2.4318 -0.0317 C 0 0 0 0 0 0 1.3412 -2.1759 0.3503 C 0 0 0 0 0 0 0.4657 -2.9573 0.7116 O 0 0 0 0 0 0 1.2180 -0.7299 0.2162 C 0 0 0 0 0 0 0.1168 0.1136 0.4356 C 0 0 0 0 0 0 0.2940 1.4988 0.2227 C 0 0 0 0 0 0 1.5485 2.0085 -0.1961 C 0 0 0 0 0 0 2.6507 1.1361 -0.4009 C 0 0 0 0 0 0 2.4541 -0.2427 -0.1902 C 0 0 0 0 0 0 3.3756 -1.2447 -0.3353 O 0 0 0 0 0 0 4.0105 1.6664 -0.8251 C 0 0 0 0 0 0 3.5242 1.8595 -3.2574 C 0 0 0 0 0 0 3.3324 2.8688 -4.4025 C 0 0 0 0 0 0 4.5180 3.6421 -4.5351 O 0 0 0 0 0 0 4.8154 4.4084 -3.3753 C 0 0 0 0 0 0 5.0556 3.4505 -2.1946 C 0 0 0 0 0 0 1.6885 3.3495 -0.4293 O 0 0 0 0 0 0 1.7937 -11.0485 -0.0250 H 0 0 0 0 0 0 1.7546 -9.7385 -1.2025 H 0 0 0 0 0 0 3.2177 -10.0396 -0.2670 H 0 0 0 0 0 0 1.9889 -9.3981 1.8436 H 0 0 0 0 0 0 0.5410 -9.1001 0.9176 H 0 0 0 0 0 0 0.3467 -7.1136 -0.5594 H 0 0 0 0 0 0 1.0800 -4.8034 -0.9770 H 0 0 0 0 0 0 4.6665 -5.5304 1.3226 H 0 0 0 0 0 0 3.9297 -7.8515 1.7253 H 0 0 0 0 0 0 4.4540 -3.5552 -0.3559 H 0 0 0 0 0 0 -0.8331 -0.2933 0.7561 H 0 0 0 0 0 0 -0.5491 2.1574 0.3804 H 0 0 0 0 0 0 4.4192 2.2158 0.0245 H 0 0 0 0 0 0 4.7040 0.8511 -1.0385 H 0 0 0 0 0 0 4.3094 1.1481 -3.5207 H 0 0 0 0 0 0 2.6073 1.2824 -3.1264 H 0 0 0 0 0 0 2.4734 3.5170 -4.2198 H 0 0 0 0 0 0 3.1424 2.3452 -5.3403 H 0 0 0 0 0 0 4.0028 5.1053 -3.1618 H 0 0 0 0 0 0 5.7071 5.0074 -3.5640 H 0 0 0 0 0 0 5.2459 4.0285 -1.2884 H 0 0 0 0 0 0 5.9475 2.8493 -2.3821 H 0 0 0 0 0 0 0.9587 3.8487 -0.0747 H 0 0 0 0 0 0 3.8831 2.5625 -1.9981 N 0 3 0 0 0 0 3.0920 3.1495 -1.7364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 50 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03986497 > 56.0747 > 9.95154e-05 > 1 > ZINC03986497-3179 $$$$ ZINC03986593 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.7139 4.5260 -0.3132 C 0 0 0 0 0 0 -1.5510 3.0195 -0.3417 C 0 0 0 0 0 0 -2.5917 2.2056 -0.8316 C 0 0 0 0 0 0 -2.4458 0.8057 -0.8499 C 0 0 0 0 0 0 -1.2542 0.2114 -0.3809 C 0 0 0 0 0 0 -0.2168 1.0276 0.1202 C 0 0 0 0 0 0 -0.3657 2.4273 0.1378 C 0 0 0 0 0 0 -1.0822 -1.2943 -0.4208 C 0 0 0 0 0 0 -0.8568 -1.4875 -2.8897 C 0 0 0 0 0 0 0.1013 -1.8375 -4.0416 C 0 0 0 0 0 0 0.7413 -3.1427 -3.8356 N 0 0 0 0 0 0 1.2964 -3.4492 -2.5197 C 0 0 0 0 0 0 0.3155 -3.0810 -1.3928 C 0 0 0 0 0 0 0.0152 -4.1851 -4.3207 N 0 0 0 0 0 0 -0.0182 -4.4665 -5.5846 C 0 0 0 0 0 0 0.7782 -3.8274 -6.6555 C 0 0 0 0 0 0 2.1699 -3.6326 -6.4964 C 0 0 0 0 0 0 2.9345 -3.0448 -7.5200 C 0 0 0 0 0 0 2.3120 -2.6527 -8.7171 C 0 0 0 0 0 0 0.9300 -2.8531 -8.8920 C 0 0 0 0 0 0 0.1475 -3.4467 -7.8682 C 0 0 0 0 0 0 -1.2127 -3.6590 -7.9871 O 0 0 0 0 0 0 -1.8289 -3.4218 -9.2458 C 0 0 0 0 0 0 -2.1610 4.8392 0.6309 H 0 0 0 0 0 0 -0.7511 5.0272 -0.4179 H 0 0 0 0 0 0 -2.3576 4.8663 -1.1251 H 0 0 0 0 0 0 -3.5087 2.6555 -1.1879 H 0 0 0 0 0 0 -3.2610 0.2017 -1.2238 H 0 0 0 0 0 0 0.6973 0.5982 0.5056 H 0 0 0 0 0 0 0.4288 3.0487 0.5288 H 0 0 0 0 0 0 -0.6339 -1.6019 0.5258 H 0 0 0 0 0 0 -2.0527 -1.7915 -0.4782 H 0 0 0 0 0 0 -1.7502 -2.1105 -2.9643 H 0 0 0 0 0 0 -1.1840 -0.4541 -3.0088 H 0 0 0 0 0 0 0.8886 -1.0861 -4.1195 H 0 0 0 0 0 0 -0.4299 -1.8135 -4.9953 H 0 0 0 0 0 0 2.2288 -2.8935 -2.4092 H 0 0 0 0 0 0 1.5652 -4.5068 -2.4656 H 0 0 0 0 0 0 0.8174 -3.1868 -0.4298 H 0 0 0 0 0 0 -0.5155 -3.7895 -1.3941 H 0 0 0 0 0 0 -0.7105 -5.2461 -5.9052 H 0 0 0 0 0 0 2.6604 -3.9491 -5.5877 H 0 0 0 0 0 0 3.9986 -2.9039 -7.3922 H 0 0 0 0 0 0 2.8965 -2.2046 -9.5085 H 0 0 0 0 0 0 0.4946 -2.5405 -9.8289 H 0 0 0 0 0 0 -2.8789 -3.7095 -9.1921 H 0 0 0 0 0 0 -1.7918 -2.3656 -9.5156 H 0 0 0 0 0 0 -1.3665 -4.0143 -10.0367 H 0 0 0 0 0 0 -0.2194 -1.7005 -1.5575 N 0 3 0 0 0 0 0.5764 -1.0795 -1.5305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03986593 > 55.7383 > 8.01779e-05 > 1 > ZINC03986593-3180 $$$$ ZINC03986687 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.8826 1.6549 2.9369 C 0 0 0 0 0 0 1.4413 1.8414 2.6092 C 0 0 0 0 0 0 0.3689 0.9994 2.5369 C 0 0 0 0 0 0 -0.7416 1.8052 2.1621 C 0 0 0 0 0 0 -0.2731 3.0841 2.0360 C 0 0 0 0 0 0 1.0584 3.1108 2.3075 O 0 0 0 0 0 0 -0.9247 4.3049 1.6690 C 0 0 0 0 0 0 -0.4795 5.5199 1.2841 C 0 0 0 0 0 0 0.9130 5.9673 1.0442 C 0 0 0 0 0 0 1.9700 5.3451 1.0872 O 0 0 0 0 0 0 0.7497 7.3676 0.6728 C 0 0 0 0 0 0 1.7101 8.3370 0.3394 C 0 0 0 0 0 0 1.2542 9.6333 0.0118 C 0 0 0 0 0 0 -0.1310 9.9325 0.0247 C 0 0 0 0 0 0 -1.0819 8.9381 0.3734 C 0 0 0 0 0 0 -0.6105 7.6494 0.6909 C 0 0 0 0 0 0 -1.3543 6.5553 1.0413 O 0 0 0 0 0 0 -2.5674 9.2536 0.4110 C 0 0 0 0 0 0 -2.9361 8.9771 -2.0485 C 0 0 0 0 0 0 -3.9553 9.5483 -3.0315 C 0 0 0 0 0 0 -5.0665 10.0601 -2.1177 C 0 0 0 0 0 0 -4.3426 10.5014 -0.8378 C 0 0 0 0 0 0 -0.5604 11.1815 -0.3303 O 0 0 0 0 0 0 3.5088 2.2713 2.2913 H 0 0 0 0 0 0 3.0826 1.9373 3.9704 H 0 0 0 0 0 0 3.1821 0.6153 2.8045 H 0 0 0 0 0 0 0.3832 -0.0645 2.7264 H 0 0 0 0 0 0 -1.7600 1.4822 2.0030 H 0 0 0 0 0 0 -1.9968 4.2335 1.7677 H 0 0 0 0 0 0 2.7632 8.0889 0.3340 H 0 0 0 0 0 0 1.9835 10.3861 -0.2547 H 0 0 0 0 0 0 -3.1546 8.3607 0.6317 H 0 0 0 0 0 0 -2.7338 9.9561 1.2294 H 0 0 0 0 0 0 -1.9292 8.9341 -2.4678 H 0 0 0 0 0 0 -3.2252 7.9609 -1.7723 H 0 0 0 0 0 0 -4.3066 8.8110 -3.7557 H 0 0 0 0 0 0 -3.5172 10.3778 -3.5899 H 0 0 0 0 0 0 -5.7578 9.2462 -1.8901 H 0 0 0 0 0 0 -5.6494 10.8632 -2.5725 H 0 0 0 0 0 0 -4.9200 10.2248 0.0467 H 0 0 0 0 0 0 -4.2142 11.5851 -0.8178 H 0 0 0 0 0 0 0.1562 11.8076 -0.3803 H 0 0 0 0 0 0 -3.0042 9.8636 -0.8652 N 0 3 0 0 0 0 -2.3219 10.6047 -1.0129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 43 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03986687 > 54.1342 > 0.000131185 > 1 > ZINC03986687-3181 $$$$ ZINC03986723 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.9555 2.7100 2.3388 C 0 0 0 0 0 0 1.3392 2.8055 0.9875 C 0 0 0 0 0 0 0.4846 2.3255 -0.0234 C 0 0 0 0 0 0 -0.7564 1.7430 0.3145 C 0 0 0 0 0 0 -1.1420 1.6582 1.6704 C 0 0 0 0 0 0 -0.2856 2.1389 2.6796 C 0 0 0 0 0 0 -1.6710 1.2061 -0.7786 C 0 0 0 0 0 0 -1.2521 -0.1933 -1.2437 C 0 0 0 0 0 0 -1.3983 -0.5201 -2.4223 O 0 0 0 0 0 0 -0.7051 -1.0193 -0.3286 N 0 0 0 0 0 0 -0.5399 -2.3650 -0.4971 N 0 0 0 0 0 0 0.3331 -2.8493 -1.3203 C 0 0 0 0 0 0 1.4256 -2.2207 -2.0753 C 0 0 0 0 0 0 1.9547 -0.9141 -2.0660 C 0 0 0 0 0 0 3.0328 -0.6195 -2.9293 C 0 0 0 0 0 0 3.5753 -1.6174 -3.7728 C 0 0 0 0 0 0 3.0562 -2.9302 -3.7620 C 0 0 0 0 0 0 1.9793 -3.2049 -2.8944 C 0 0 0 0 0 0 1.3142 -4.4259 -2.6698 N 0 0 0 0 0 0 0.3608 -4.2730 -1.7343 C 0 0 0 0 0 0 -0.4008 -5.1632 -1.3569 O 0 0 0 0 0 0 1.5806 -5.6758 -3.3788 C 0 0 0 0 0 0 -0.6581 -6.0912 -4.3744 C 0 0 0 0 0 0 -1.4766 -6.6499 -5.5554 C 0 0 0 0 0 0 -1.5261 -8.1875 -5.5736 C 0 0 0 0 0 0 -0.2131 -8.8627 -5.9915 C 0 0 0 0 0 0 1.0151 -8.4164 -5.1813 C 0 0 0 0 0 0 1.4379 -6.9676 -5.4951 C 0 0 0 0 0 0 1.6086 3.0849 3.1143 H 0 0 0 0 0 0 2.2869 3.2555 0.7279 H 0 0 0 0 0 0 0.7854 2.4107 -1.0582 H 0 0 0 0 0 0 -2.0961 1.2311 1.9467 H 0 0 0 0 0 0 -0.5832 2.0779 3.7170 H 0 0 0 0 0 0 -1.6576 1.8875 -1.6302 H 0 0 0 0 0 0 -2.7021 1.1683 -0.4261 H 0 0 0 0 0 0 -0.6970 -0.6967 0.6310 H 0 0 0 0 0 0 1.5592 -0.1474 -1.4173 H 0 0 0 0 0 0 3.4503 0.3782 -2.9415 H 0 0 0 0 0 0 4.4050 -1.3693 -4.4211 H 0 0 0 0 0 0 3.5013 -3.6818 -4.3966 H 0 0 0 0 0 0 2.6488 -5.6902 -3.5961 H 0 0 0 0 0 0 1.4327 -6.5144 -2.6938 H 0 0 0 0 0 0 -0.8261 -6.7150 -3.4939 H 0 0 0 0 0 0 -1.0588 -5.1090 -4.1183 H 0 0 0 0 0 0 -1.1521 -6.2444 -6.5147 H 0 0 0 0 0 0 -2.5050 -6.3035 -5.4336 H 0 0 0 0 0 0 -2.3097 -8.5073 -6.2635 H 0 0 0 0 0 0 -1.8374 -8.5603 -4.5959 H 0 0 0 0 0 0 -0.0373 -8.6977 -7.0561 H 0 0 0 0 0 0 -0.3340 -9.9426 -5.8854 H 0 0 0 0 0 0 1.8387 -9.0759 -5.4615 H 0 0 0 0 0 0 0.8656 -8.5796 -4.1128 H 0 0 0 0 0 0 1.2113 -6.7387 -6.5378 H 0 0 0 0 0 0 2.5247 -6.8896 -5.4344 H 0 0 0 0 0 0 0.8061 -5.9316 -4.6272 N 0 3 0 0 0 0 0.8874 -5.0760 -5.1592 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03986723 > 93.2094 > 0.000123031 > 1 > ZINC03986723-3182 $$$$ ZINC03986725 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.5531 9.0169 1.7267 C 0 0 0 0 0 0 -1.9460 8.6432 2.9412 C 0 0 0 0 0 0 -0.5432 8.6676 3.0651 C 0 0 0 0 0 0 0.2608 9.0624 1.9734 C 0 0 0 0 0 0 -0.3524 9.4371 0.7580 C 0 0 0 0 0 0 -1.7556 9.4139 0.6358 C 0 0 0 0 0 0 1.7828 9.0788 2.1065 C 0 0 0 0 0 0 2.4039 7.6824 1.9615 C 0 0 0 0 0 0 3.5218 7.4556 2.4166 O 0 0 0 0 0 0 1.6730 6.7534 1.3305 N 0 0 0 0 0 0 2.0025 5.4377 1.2269 N 0 0 0 0 0 0 1.1229 4.6050 0.7840 C 0 0 0 0 0 0 1.2748 3.1651 0.6593 C 0 0 0 0 0 0 2.3784 2.3355 0.9237 C 0 0 0 0 0 0 2.2271 0.9476 0.7065 C 0 0 0 0 0 0 0.9991 0.4189 0.2374 C 0 0 0 0 0 0 -0.1031 1.2649 -0.0222 C 0 0 0 0 0 0 0.0645 2.6457 0.2027 C 0 0 0 0 0 0 -0.8569 3.6980 0.0273 N 0 0 0 0 0 0 -0.2716 4.8727 0.3245 C 0 0 0 0 0 0 -0.8228 5.9745 0.2323 O 0 0 0 0 0 0 -2.2247 3.5558 -0.4770 C 0 0 0 0 0 0 -3.6320 4.5507 1.3117 C 0 0 0 0 0 0 -4.7608 5.5245 1.7001 C 0 0 0 0 0 0 -6.1621 4.9326 1.4711 C 0 0 0 0 0 0 -6.5707 4.8111 -0.0036 C 0 0 0 0 0 0 -5.5645 4.0515 -0.8851 C 0 0 0 0 0 0 -4.2686 4.8492 -1.1290 C 0 0 0 0 0 0 -3.6300 9.0254 1.6408 H 0 0 0 0 0 0 -2.5550 8.3597 3.7878 H 0 0 0 0 0 0 -0.0848 8.3918 4.0053 H 0 0 0 0 0 0 0.2495 9.7551 -0.0822 H 0 0 0 0 0 0 -2.2186 9.7217 -0.2908 H 0 0 0 0 0 0 2.0577 9.4878 3.0795 H 0 0 0 0 0 0 2.2227 9.7376 1.3573 H 0 0 0 0 0 0 0.7467 7.0130 1.0029 H 0 0 0 0 0 0 3.3128 2.7480 1.2808 H 0 0 0 0 0 0 3.0585 0.2830 0.8993 H 0 0 0 0 0 0 0.9092 -0.6470 0.0764 H 0 0 0 0 0 0 -1.0298 0.8425 -0.3825 H 0 0 0 0 0 0 -2.1169 3.5076 -1.5616 H 0 0 0 0 0 0 -2.6317 2.5884 -0.1796 H 0 0 0 0 0 0 -3.9237 3.5305 1.5672 H 0 0 0 0 0 0 -2.7623 4.7714 1.9329 H 0 0 0 0 0 0 -4.6487 6.4964 1.2170 H 0 0 0 0 0 0 -4.6709 5.7267 2.7693 H 0 0 0 0 0 0 -6.8972 5.5609 1.9782 H 0 0 0 0 0 0 -6.2378 3.9574 1.9557 H 0 0 0 0 0 0 -6.7510 5.8050 -0.4175 H 0 0 0 0 0 0 -7.5361 4.3032 -0.0506 H 0 0 0 0 0 0 -6.0460 3.8921 -1.8519 H 0 0 0 0 0 0 -5.3652 3.0527 -0.4942 H 0 0 0 0 0 0 -4.4977 5.9159 -1.1595 H 0 0 0 0 0 0 -3.8900 4.6298 -2.1285 H 0 0 0 0 0 0 -3.1997 4.6274 -0.1137 N 0 3 0 0 0 0 -2.6247 5.4690 -0.1560 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03986725 > 84.3373 > 8.66167e-05 > 1 > ZINC03986725-3183 $$$$ ZINC03986741 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.7379 3.3900 -4.2029 C 0 0 0 0 0 0 -6.9533 4.1219 -3.1076 C 0 0 0 0 0 0 -5.4559 3.7795 -3.1290 C 0 0 0 0 0 0 -4.6697 4.5172 -2.0282 C 0 0 0 0 0 0 -2.4345 4.5584 -3.1198 C 0 0 0 0 0 0 -2.6120 4.4359 -0.6572 C 0 0 0 0 0 0 -1.3620 3.6021 -0.4276 C 0 0 0 0 0 0 -1.3906 2.1881 -0.5429 C 0 0 0 0 0 0 -0.2223 1.4207 -0.3063 C 0 0 0 0 0 0 0.9939 2.0523 0.0386 C 0 0 0 0 0 0 1.0005 3.4536 0.1346 C 0 0 0 0 0 0 -0.1411 4.2161 -0.0895 C 0 0 0 0 0 0 0.0994 5.5561 0.0539 O 0 0 0 0 0 0 1.4286 5.6952 0.3794 C 0 0 0 0 0 0 2.0661 6.8681 0.5637 C 0 0 0 0 0 0 1.4797 8.2196 0.5272 C 0 0 0 0 0 0 2.3262 9.3144 0.2542 C 0 0 0 0 0 0 1.8124 10.6234 0.1712 C 0 0 0 0 0 0 0.4298 10.8628 0.3584 C 0 0 0 0 0 0 -0.4144 9.7696 0.6284 C 0 0 0 0 0 0 0.0996 8.4614 0.7096 C 0 0 0 0 0 0 -0.1616 12.1045 0.2936 O 0 0 0 0 0 0 0.6744 13.2348 0.0887 C 0 0 0 0 0 0 2.0812 4.3792 0.4527 C 0 0 0 0 0 0 3.2549 4.1180 0.7050 O 0 0 0 0 0 0 -2.5503 1.5670 -0.9159 O 0 0 0 0 0 0 -7.6658 2.3073 -4.0925 H 0 0 0 0 0 0 -8.7964 3.6517 -4.1633 H 0 0 0 0 0 0 -7.3754 3.6503 -5.1982 H 0 0 0 0 0 0 -7.3821 3.8676 -2.1367 H 0 0 0 0 0 0 -7.0921 5.1973 -3.2317 H 0 0 0 0 0 0 -5.0632 4.0273 -4.1156 H 0 0 0 0 0 0 -5.3382 2.7010 -3.0089 H 0 0 0 0 0 0 -5.1538 4.2988 -1.0745 H 0 0 0 0 0 0 -4.7388 5.5981 -2.1659 H 0 0 0 0 0 0 -1.4030 4.2101 -3.0489 H 0 0 0 0 0 0 -2.8267 4.1718 -4.0601 H 0 0 0 0 0 0 -2.4139 5.6476 -3.1835 H 0 0 0 0 0 0 -3.2902 4.2100 0.1673 H 0 0 0 0 0 0 -2.3910 5.5032 -0.6003 H 0 0 0 0 0 0 -0.2386 0.3428 -0.3938 H 0 0 0 0 0 0 1.8959 1.4829 0.2191 H 0 0 0 0 0 0 3.1210 6.8283 0.8031 H 0 0 0 0 0 0 3.3848 9.1583 0.1017 H 0 0 0 0 0 0 2.5014 11.4273 -0.0391 H 0 0 0 0 0 0 -1.4688 9.9452 0.7827 H 0 0 0 0 0 0 -0.5810 7.6584 0.9404 H 0 0 0 0 0 0 1.1834 13.1849 -0.8748 H 0 0 0 0 0 0 0.0652 14.1386 0.0922 H 0 0 0 0 0 0 1.4144 13.3338 0.8841 H 0 0 0 0 0 0 -2.5059 0.6217 -0.8040 H 0 0 0 0 0 0 -3.2432 4.1034 -1.9588 N 0 3 1 0 0 0 -3.2267 3.0851 -1.9478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 52 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 52 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03986741 > 52_R_6_4_5_53 > 46.5373 > 9.60163e-05 > 1 > 52_R_6_4_5_53 > 52_R_6_4_5_53 > ZINC03986741-3184 $$$$ ZINC03986743 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.3269 3.1874 0.1437 C 0 0 0 0 0 0 -1.0970 4.1103 0.2709 C 0 0 0 0 0 0 -1.1115 4.7682 1.6610 C 0 0 0 0 0 0 -1.0931 5.2165 -0.8045 C 0 0 0 0 0 0 0.1251 3.3659 0.2666 O 0 0 0 0 0 0 0.5683 2.5861 -0.7533 C 0 0 0 0 0 0 -0.0159 2.4877 -1.8341 O 0 0 0 0 0 0 1.8524 1.9227 -0.4666 C 0 0 0 0 0 0 2.7552 1.4816 -1.4986 C 0 0 0 0 0 0 3.8746 0.8658 -1.0035 C 0 0 0 0 0 0 3.8802 0.8258 0.7282 S 0 0 0 0 0 0 2.3260 1.6276 0.8034 C 0 0 0 0 0 0 1.7411 1.7835 2.0384 N 0 0 0 0 0 0 2.2100 2.5858 2.9161 C 0 0 0 0 0 0 3.2905 3.6047 2.7897 C 0 0 0 0 0 0 3.3719 4.4320 1.6444 C 0 0 0 0 0 0 4.3733 5.4145 1.5277 C 0 0 0 0 0 0 5.3067 5.5885 2.5645 C 0 0 0 0 0 0 5.2315 4.7857 3.7172 C 0 0 0 0 0 0 4.2279 3.8019 3.8370 C 0 0 0 0 0 0 4.1861 3.0463 4.9758 O 0 0 0 0 0 0 4.9873 0.2895 -1.8146 C 0 0 0 0 0 0 3.8795 1.3320 -3.7562 C 0 0 0 0 0 0 2.5664 1.5960 -2.9898 C 0 0 0 0 0 0 5.6761 -0.3400 -4.1026 C 0 0 0 0 0 0 -2.3060 2.3951 0.8930 H 0 0 0 0 0 0 -3.2529 3.7460 0.2838 H 0 0 0 0 0 0 -2.3887 2.7132 -0.8356 H 0 0 0 0 0 0 -0.2458 5.4158 1.8049 H 0 0 0 0 0 0 -2.0050 5.3763 1.8069 H 0 0 0 0 0 0 -1.0918 4.0190 2.4538 H 0 0 0 0 0 0 -1.1145 4.8100 -1.8154 H 0 0 0 0 0 0 -1.9677 5.8603 -0.7052 H 0 0 0 0 0 0 -0.2096 5.8497 -0.7198 H 0 0 0 0 0 0 1.7678 2.5409 3.9149 H 0 0 0 0 0 0 2.6455 4.3275 0.8530 H 0 0 0 0 0 0 4.4171 6.0433 0.6498 H 0 0 0 0 0 0 6.0734 6.3460 2.4828 H 0 0 0 0 0 0 5.9503 4.9385 4.5093 H 0 0 0 0 0 0 4.8195 3.2956 5.6325 H 0 0 0 0 0 0 5.2914 -0.6732 -1.3996 H 0 0 0 0 0 0 5.8540 0.9504 -1.7539 H 0 0 0 0 0 0 3.6608 1.2262 -4.8203 H 0 0 0 0 0 0 4.5448 2.1922 -3.6570 H 0 0 0 0 0 0 1.7979 0.8923 -3.3144 H 0 0 0 0 0 0 2.1951 2.5866 -3.2583 H 0 0 0 0 0 0 6.4661 0.4102 -4.1701 H 0 0 0 0 0 0 6.1168 -1.2610 -3.7170 H 0 0 0 0 0 0 5.3186 -0.5462 -5.1128 H 0 0 0 0 0 0 4.5695 0.1209 -3.2322 N 0 3 1 0 0 0 3.8735 -0.6130 -3.2218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 50 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03986743 > 50_R_22_23_25_51 > 62.7901 > 6.49246e-05 > 1 > 50_R_22_23_25_51 > 50_R_22_23_25_51 > ZINC03986743-3185 $$$$ ZINC03986781 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.0024 -6.7254 0.5321 C 0 0 0 0 0 0 6.7226 -5.5163 1.4393 C 0 0 0 0 0 0 5.0258 -4.7094 3.0685 C 0 0 0 0 0 0 5.2111 -5.6765 4.2486 C 0 0 0 0 0 0 4.4972 -4.7593 0.6463 C 0 0 0 0 0 0 3.0197 -5.1016 0.7628 C 0 0 0 0 0 0 2.5839 -6.4390 0.9571 C 0 0 0 0 0 0 1.2021 -6.7424 1.0429 C 0 0 0 0 0 0 0.2347 -5.7176 0.9442 C 0 0 0 0 0 0 0.6900 -4.4015 0.7624 C 0 0 0 0 0 0 2.0421 -4.0918 0.6727 C 0 0 0 0 0 0 2.2503 -2.7500 0.4973 O 0 0 0 0 0 0 1.0162 -2.1426 0.4682 C 0 0 0 0 0 0 0.8849 -0.8091 0.3089 C 0 0 0 0 0 0 -0.3581 -0.0501 0.2963 C 0 0 0 0 0 0 -0.4651 1.2685 0.0379 C 0 0 0 0 0 0 0.5961 2.2035 -0.3706 C 0 0 0 0 0 0 0.6494 3.4799 0.2277 C 0 0 0 0 0 0 1.6550 4.3982 -0.1324 C 0 0 0 0 0 0 2.6158 4.0476 -1.0996 C 0 0 0 0 0 0 2.5675 2.7788 -1.7071 C 0 0 0 0 0 0 1.5623 1.8612 -1.3434 C 0 0 0 0 0 0 -0.0518 -3.1534 0.6331 C 0 0 0 0 0 0 -1.2714 -3.0067 0.6651 O 0 0 0 0 0 0 3.5066 -7.4392 1.0907 O 0 0 0 0 0 0 8.0751 -6.8385 0.3663 H 0 0 0 0 0 0 6.6476 -7.6543 0.9814 H 0 0 0 0 0 0 6.5389 -6.6315 -0.4501 H 0 0 0 0 0 0 7.1063 -4.5996 0.9874 H 0 0 0 0 0 0 7.2951 -5.6572 2.3568 H 0 0 0 0 0 0 5.6692 -3.8348 3.1814 H 0 0 0 0 0 0 4.0021 -4.3337 3.1144 H 0 0 0 0 0 0 4.5481 -6.5392 4.1664 H 0 0 0 0 0 0 6.2333 -6.0457 4.3343 H 0 0 0 0 0 0 4.9739 -5.1789 5.1904 H 0 0 0 0 0 0 4.8308 -5.1428 -0.3180 H 0 0 0 0 0 0 4.6502 -3.6791 0.6216 H 0 0 0 0 0 0 0.8646 -7.7591 1.1919 H 0 0 0 0 0 0 -0.8241 -5.9306 1.0088 H 0 0 0 0 0 0 1.8064 -0.2542 0.2241 H 0 0 0 0 0 0 -1.2822 -0.5552 0.5379 H 0 0 0 0 0 0 -1.4522 1.7058 0.1020 H 0 0 0 0 0 0 -0.0831 3.7608 0.9711 H 0 0 0 0 0 0 1.6859 5.3739 0.3310 H 0 0 0 0 0 0 3.3827 4.7554 -1.3808 H 0 0 0 0 0 0 3.2956 2.5142 -2.4600 H 0 0 0 0 0 0 1.5223 0.9000 -1.8338 H 0 0 0 0 0 0 3.1084 -8.3040 1.0511 H 0 0 0 0 0 0 5.2768 -5.3657 1.7558 N 0 3 0 0 0 0 4.8769 -6.3007 1.8122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03986781 > 58.3167 > 4.39722e-05 > 1 > ZINC03986781-3186 $$$$ ZINC03986782 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.6947 -1.2941 -3.2052 C 0 0 0 0 0 0 -4.4129 -2.0280 -1.8834 C 0 0 0 0 0 0 -4.6328 -0.1831 -0.2307 C 0 0 0 0 0 0 -3.8907 1.0888 0.2125 C 0 0 0 0 0 0 -2.9326 -1.9489 0.0983 C 0 0 0 0 0 0 -1.6089 -2.3942 -0.4998 C 0 0 0 0 0 0 -1.3700 -3.7354 -0.8954 C 0 0 0 0 0 0 -0.1144 -4.1154 -1.4333 C 0 0 0 0 0 0 0.9192 -3.1645 -1.5902 C 0 0 0 0 0 0 0.6562 -1.8416 -1.1988 C 0 0 0 0 0 0 -0.5710 -1.4587 -0.6674 C 0 0 0 0 0 0 -0.6131 -0.1223 -0.3690 O 0 0 0 0 0 0 0.6182 0.3953 -0.6988 C 0 0 0 0 0 0 0.9656 1.6852 -0.5475 C 0 0 0 0 0 0 0.0665 2.6977 -0.0209 C 0 0 0 0 0 0 0.3809 3.9875 0.2136 C 0 0 0 0 0 0 1.6914 4.6459 0.0802 C 0 0 0 0 0 0 2.8921 4.0268 0.4957 C 0 0 0 0 0 0 4.1278 4.6846 0.3396 C 0 0 0 0 0 0 4.1746 5.9694 -0.2327 C 0 0 0 0 0 0 2.9837 6.5961 -0.6446 C 0 0 0 0 0 0 1.7491 5.9367 -0.4871 C 0 0 0 0 0 0 1.4978 -0.6521 -1.2426 C 0 0 0 0 0 0 2.6531 -0.5513 -1.6466 O 0 0 0 0 0 0 -2.3618 -4.6634 -0.7710 O 0 0 0 0 0 0 -5.3865 -0.4597 -3.0886 H 0 0 0 0 0 0 -3.7783 -0.9119 -3.6571 H 0 0 0 0 0 0 -5.1452 -1.9764 -3.9281 H 0 0 0 0 0 0 -3.7912 -2.8907 -2.1243 H 0 0 0 0 0 0 -5.3344 -2.4328 -1.4608 H 0 0 0 0 0 0 -5.4231 0.1215 -0.9175 H 0 0 0 0 0 0 -5.1414 -0.6476 0.6166 H 0 0 0 0 0 0 -4.5887 1.8040 0.6512 H 0 0 0 0 0 0 -3.1269 0.8907 0.9651 H 0 0 0 0 0 0 -3.4090 1.5880 -0.6297 H 0 0 0 0 0 0 -3.5115 -2.7945 0.4736 H 0 0 0 0 0 0 -2.6929 -1.3472 0.9755 H 0 0 0 0 0 0 0.0710 -5.1373 -1.7349 H 0 0 0 0 0 0 1.8823 -3.4389 -1.9995 H 0 0 0 0 0 0 1.9581 1.9733 -0.8673 H 0 0 0 0 0 0 -0.9527 2.4076 0.1846 H 0 0 0 0 0 0 -0.4072 4.6324 0.5766 H 0 0 0 0 0 0 2.8749 3.0500 0.9556 H 0 0 0 0 0 0 5.0407 4.2056 0.6636 H 0 0 0 0 0 0 5.1223 6.4754 -0.3518 H 0 0 0 0 0 0 3.0178 7.5838 -1.0819 H 0 0 0 0 0 0 0.8436 6.4289 -0.8114 H 0 0 0 0 0 0 -2.0751 -5.5535 -0.9399 H 0 0 0 0 0 0 -3.7243 -1.1637 -0.8848 N 0 3 0 0 0 0 -3.0414 -0.6271 -1.4014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03986782 > 58.5824 > 9.73653e-05 > 1 > ZINC03986782-3187 $$$$ ZINC03986795 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.7206 1.7306 -3.5695 C 0 0 0 0 0 0 6.4350 2.7481 -2.4585 C 0 0 0 0 0 0 5.0053 3.3051 -2.5277 C 0 0 0 0 0 0 4.7074 4.3061 -1.3952 C 0 0 0 0 0 0 2.9169 5.6480 -2.4780 C 0 0 0 0 0 0 2.8543 5.2448 -0.0465 C 0 0 0 0 0 0 1.3481 5.1239 0.1137 C 0 0 0 0 0 0 0.5017 6.2446 0.3060 C 0 0 0 0 0 0 -0.8964 6.0681 0.4721 C 0 0 0 0 0 0 -1.4714 4.7761 0.4355 C 0 0 0 0 0 0 -0.6134 3.6841 0.2238 C 0 0 0 0 0 0 0.7571 3.8506 0.0660 C 0 0 0 0 0 0 1.4022 2.6694 -0.1721 O 0 0 0 0 0 0 0.4432 1.6862 -0.1701 C 0 0 0 0 0 0 0.6948 0.3868 -0.4051 C 0 0 0 0 0 0 1.9446 -0.2392 -0.6995 C 0 0 0 0 0 0 2.2867 -1.5454 -0.9140 C 0 0 0 0 0 0 3.6881 -1.5646 -1.1546 C 0 0 0 0 0 0 4.1037 -0.2673 -1.0687 C 0 0 0 0 0 0 3.0529 0.5567 -0.7971 O 0 0 0 0 0 0 -0.8874 2.2560 0.0953 C 0 0 0 0 0 0 -1.9679 1.6767 0.1636 O 0 0 0 0 0 0 1.0350 7.4993 0.3142 O 0 0 0 0 0 0 6.0452 0.8758 -3.5162 H 0 0 0 0 0 0 6.6148 2.1782 -4.5586 H 0 0 0 0 0 0 7.7393 1.3474 -3.4934 H 0 0 0 0 0 0 7.1567 3.5637 -2.5301 H 0 0 0 0 0 0 6.6063 2.2726 -1.4914 H 0 0 0 0 0 0 4.3007 2.4728 -2.4799 H 0 0 0 0 0 0 4.8647 3.7735 -3.5024 H 0 0 0 0 0 0 5.3587 5.1795 -1.4666 H 0 0 0 0 0 0 4.9554 3.8156 -0.4519 H 0 0 0 0 0 0 3.4772 6.5823 -2.4138 H 0 0 0 0 0 0 3.1112 5.2037 -3.4540 H 0 0 0 0 0 0 1.8550 5.8978 -2.4523 H 0 0 0 0 0 0 3.2032 6.2685 0.0975 H 0 0 0 0 0 0 3.2953 4.6565 0.7597 H 0 0 0 0 0 0 -1.5453 6.9201 0.6225 H 0 0 0 0 0 0 -2.5365 4.6281 0.5538 H 0 0 0 0 0 0 -0.1499 -0.2891 -0.3827 H 0 0 0 0 0 0 1.6116 -2.3897 -0.8963 H 0 0 0 0 0 0 4.3131 -2.4227 -1.3594 H 0 0 0 0 0 0 5.0669 0.2116 -1.1681 H 0 0 0 0 0 0 0.4146 8.1801 0.5459 H 0 0 0 0 0 0 3.2820 4.7266 -1.3709 N 0 3 2 0 0 0 2.7431 3.8775 -1.4898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 45 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 45 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 21 22 2 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03986795 > 45_S_6_4_5_46 > 37.3102 > 6.55272e-05 > 1 > 45_S_6_4_5_46 > 45_S_6_4_5_46 > ZINC03986795-3188 $$$$ ZINC03986859 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.6908 5.9920 3.7713 C 0 0 0 0 0 0 -2.7753 6.2209 2.5626 C 0 0 0 0 0 0 -1.5395 5.3085 2.5807 C 0 0 0 0 0 0 -0.6134 5.5516 1.3733 C 0 0 0 0 0 0 1.5776 4.9544 2.3756 C 0 0 0 0 0 0 1.1429 4.5044 -0.0105 C 0 0 0 0 0 0 2.0398 3.2821 -0.1102 C 0 0 0 0 0 0 3.4491 3.3753 -0.2337 C 0 0 0 0 0 0 4.2402 2.2027 -0.3417 C 0 0 0 0 0 0 3.6402 0.9223 -0.3131 C 0 0 0 0 0 0 2.2445 0.8571 -0.1690 C 0 0 0 0 0 0 1.4630 2.0022 -0.0694 C 0 0 0 0 0 0 0.1374 1.7155 0.1013 O 0 0 0 0 0 0 0.0263 0.3460 0.1105 C 0 0 0 0 0 0 -1.1293 -0.3190 0.2814 C 0 0 0 0 0 0 -2.4414 0.2086 0.4782 C 0 0 0 0 0 0 -3.6556 -0.3956 0.6453 C 0 0 0 0 0 0 -4.6109 0.6478 0.7844 C 0 0 0 0 0 0 -3.9156 1.8194 0.6916 C 0 0 0 0 0 0 -2.5875 1.5675 0.5149 O 0 0 0 0 0 0 -4.3216 3.2517 0.7417 C 0 0 0 0 0 0 1.3425 -0.2855 -0.0701 C 0 0 0 0 0 0 1.6198 -1.4814 -0.1040 O 0 0 0 0 0 0 4.0469 4.6009 -0.2249 O 0 0 0 0 0 0 -3.1755 6.2037 4.7091 H 0 0 0 0 0 0 -4.5644 6.6442 3.7262 H 0 0 0 0 0 0 -4.0528 4.9643 3.8150 H 0 0 0 0 0 0 -2.4656 7.2674 2.5491 H 0 0 0 0 0 0 -3.3479 6.0609 1.6478 H 0 0 0 0 0 0 -1.8671 4.2670 2.5929 H 0 0 0 0 0 0 -1.0072 5.4767 3.5172 H 0 0 0 0 0 0 -0.2706 6.5881 1.3522 H 0 0 0 0 0 0 -1.2093 5.4094 0.4696 H 0 0 0 0 0 0 2.0225 5.9340 2.1925 H 0 0 0 0 0 0 1.1579 4.9576 3.3811 H 0 0 0 0 0 0 2.3859 4.2219 2.3808 H 0 0 0 0 0 0 1.6738 5.4174 -0.2851 H 0 0 0 0 0 0 0.3562 4.3757 -0.7560 H 0 0 0 0 0 0 5.3152 2.2695 -0.4390 H 0 0 0 0 0 0 4.2314 0.0193 -0.3876 H 0 0 0 0 0 0 -1.0795 -1.3998 0.2739 H 0 0 0 0 0 0 -3.8388 -1.4608 0.6599 H 0 0 0 0 0 0 -5.6781 0.5498 0.9273 H 0 0 0 0 0 0 -4.3982 3.5937 1.7732 H 0 0 0 0 0 0 -3.6035 3.8830 0.2197 H 0 0 0 0 0 0 -5.2946 3.3920 0.2700 H 0 0 0 0 0 0 4.9751 4.5759 -0.4255 H 0 0 0 0 0 0 0.5535 4.6302 1.3471 N 0 3 2 0 0 0 0.1925 3.7077 1.5549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 48 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 48 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03986859 > 48_S_6_4_5_49 > 33.4195 > 6.73926e-05 > 1 > 48_S_6_4_5_49 > 48_S_6_4_5_49 > ZINC03986859-3189 $$$$ ZINC03987232 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -6.1660 -2.0057 1.3275 C 0 0 0 0 0 0 -7.3475 -0.5459 -0.2530 C 0 0 0 0 0 0 -4.9582 -0.1455 0.2037 C 0 0 0 0 0 0 -3.5528 -0.7700 0.1383 C 0 0 0 0 0 0 -2.4340 0.2792 0.1256 C 0 0 0 0 0 0 -1.2065 -0.4255 0.0597 O 0 0 0 0 0 0 -0.0336 0.2982 0.0397 C 0 0 0 0 0 0 0.0350 1.7117 0.0811 C 0 0 0 0 0 0 1.2832 2.3633 0.0585 C 0 0 0 0 0 0 2.4862 1.6271 -0.0051 C 0 0 0 0 0 0 2.4164 0.2147 -0.0536 C 0 0 0 0 0 0 1.1669 -0.4344 -0.0251 C 0 0 0 0 0 0 3.5522 -0.5536 -0.0805 O 0 0 0 0 0 0 4.3392 -0.4907 -1.2021 C 0 0 0 0 0 0 4.4697 -1.6467 -1.9977 C 0 0 0 0 0 0 5.2944 -1.6367 -3.1382 C 0 0 0 0 0 0 5.9965 -0.4675 -3.4843 C 0 0 0 0 0 0 5.8744 0.6882 -2.6889 C 0 0 0 0 0 0 5.0499 0.6872 -1.5410 C 0 0 0 0 0 0 4.9120 1.8959 -0.7205 C 0 0 0 0 0 0 3.7804 2.3009 -0.0553 C 0 0 0 0 0 0 4.0284 3.8043 0.7992 S 0 0 0 0 0 0 5.6800 3.8915 0.2533 C 0 0 0 0 0 0 5.9941 2.8134 -0.5344 C 0 0 0 0 0 0 6.5621 5.0282 0.6524 C 0 0 0 0 0 0 7.7303 5.1096 -0.1384 O 0 0 0 0 0 0 -6.3839 -1.4051 2.2125 H 0 0 0 0 0 0 -6.9689 -2.7363 1.2145 H 0 0 0 0 0 0 -5.2528 -2.5698 1.5192 H 0 0 0 0 0 0 -7.2758 -0.0033 -1.1973 H 0 0 0 0 0 0 -8.1184 -1.3085 -0.3775 H 0 0 0 0 0 0 -7.6873 0.1537 0.5131 H 0 0 0 0 0 0 -5.0703 0.4468 1.1143 H 0 0 0 0 0 0 -5.0532 0.5546 -0.6289 H 0 0 0 0 0 0 -3.4575 -1.3869 -0.7567 H 0 0 0 0 0 0 -3.3814 -1.4297 0.9892 H 0 0 0 0 0 0 -2.4754 0.8869 1.0314 H 0 0 0 0 0 0 -2.5402 0.9371 -0.7388 H 0 0 0 0 0 0 -0.8504 2.3258 0.1281 H 0 0 0 0 0 0 1.3136 3.4425 0.0791 H 0 0 0 0 0 0 1.1360 -1.5133 -0.0506 H 0 0 0 0 0 0 3.9387 -2.5465 -1.7251 H 0 0 0 0 0 0 5.3923 -2.5260 -3.7440 H 0 0 0 0 0 0 6.6305 -0.4557 -4.3594 H 0 0 0 0 0 0 6.4124 1.5808 -2.9729 H 0 0 0 0 0 0 6.9690 2.6608 -0.9741 H 0 0 0 0 0 0 6.0156 5.9685 0.5693 H 0 0 0 0 0 0 6.8501 4.9189 1.6986 H 0 0 0 0 0 0 8.2516 5.8377 0.1646 H 0 0 0 0 0 0 -6.0466 -1.1574 0.1142 N 0 3 0 0 0 0 -5.8058 -1.7755 -0.6506 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 50 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 21 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03987232 > 46.2204 > 6.838e-05 > 1 > ZINC03987232-3190 $$$$ ZINC03987297 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.5158 12.7235 7.0834 C 0 0 0 0 0 0 1.3604 11.6988 5.9585 C 0 0 0 0 0 0 2.5561 10.9361 5.8809 O 0 0 0 0 0 0 2.6570 9.9727 4.9020 C 0 0 0 0 0 0 3.8881 9.2956 4.8025 C 0 0 0 0 0 0 4.0843 8.2921 3.8354 C 0 0 0 0 0 0 3.0366 7.9390 2.9603 C 0 0 0 0 0 0 1.8078 8.6252 3.0382 C 0 0 0 0 0 0 1.6149 9.6313 4.0048 C 0 0 0 0 0 0 3.2224 6.9452 2.0058 N 0 0 0 0 0 0 3.0423 5.7146 2.2868 C 0 0 0 0 0 0 2.6003 5.0332 3.5255 C 0 0 0 0 0 0 2.2254 5.5245 4.7941 C 0 0 0 0 0 0 1.8392 4.6032 5.7918 C 0 0 0 0 0 0 1.8267 3.2148 5.5259 C 0 0 0 0 0 0 2.1975 2.7248 4.2558 C 0 0 0 0 0 0 2.5781 3.6623 3.2736 C 0 0 0 0 0 0 2.9790 3.4274 1.9475 N 0 0 0 0 0 0 3.2485 4.5804 1.3082 C 0 0 0 0 0 0 3.5453 4.6745 0.1170 O 0 0 0 0 0 0 3.0817 2.1078 1.3261 C 0 0 0 0 0 0 1.3927 2.2828 -0.4961 C 0 0 0 0 0 0 0.0740 1.7092 -1.0449 C 0 0 0 0 0 0 0.1991 0.2101 -1.3443 C 0 0 0 0 0 0 0.6980 -0.5356 -0.1003 C 0 0 0 0 0 0 2.0093 0.0771 0.4214 C 0 0 0 0 0 0 0.6194 13.3358 7.1818 H 0 0 0 0 0 0 1.6924 12.2305 8.0395 H 0 0 0 0 0 0 2.3570 13.3897 6.8902 H 0 0 0 0 0 0 1.1753 12.2153 5.0152 H 0 0 0 0 0 0 0.5081 11.0508 6.1683 H 0 0 0 0 0 0 4.6930 9.5583 5.4735 H 0 0 0 0 0 0 5.0421 7.7969 3.7716 H 0 0 0 0 0 0 1.0063 8.3849 2.3554 H 0 0 0 0 0 0 0.6588 10.1305 4.0346 H 0 0 0 0 0 0 2.2273 6.5807 5.0206 H 0 0 0 0 0 0 1.5541 4.9659 6.7704 H 0 0 0 0 0 0 1.5337 2.5279 6.3086 H 0 0 0 0 0 0 2.1889 1.6601 4.0766 H 0 0 0 0 0 0 3.4471 1.4250 2.0944 H 0 0 0 0 0 0 3.8779 2.1237 0.5772 H 0 0 0 0 0 0 2.1632 2.2598 -1.2699 H 0 0 0 0 0 0 1.2301 3.3329 -0.2519 H 0 0 0 0 0 0 -0.2125 2.2432 -1.9533 H 0 0 0 0 0 0 -0.7349 1.8771 -0.3316 H 0 0 0 0 0 0 -0.7635 -0.1923 -1.6662 H 0 0 0 0 0 0 0.8882 0.0524 -2.1764 H 0 0 0 0 0 0 -0.0674 -0.5113 0.6777 H 0 0 0 0 0 0 0.8489 -1.5901 -0.3404 H 0 0 0 0 0 0 2.3130 -0.4537 1.3257 H 0 0 0 0 0 0 2.8054 -0.0730 -0.3113 H 0 0 0 0 0 0 1.8565 1.5311 0.7063 N 0 3 0 0 0 0 1.1201 1.6097 1.3941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03987297 > 77.83 > 4.57817e-05 > 1 > ZINC03987297-3191 $$$$ ZINC03987298 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.8865 9.4097 -3.4367 C 0 0 0 0 0 0 4.8073 8.9706 -2.4456 C 0 0 0 0 0 0 3.6878 8.5015 -3.1831 O 0 0 0 0 0 0 2.5679 8.0998 -2.4891 C 0 0 0 0 0 0 1.4423 7.7380 -3.2545 C 0 0 0 0 0 0 0.2524 7.3144 -2.6334 C 0 0 0 0 0 0 0.1786 7.2299 -1.2271 C 0 0 0 0 0 0 1.2943 7.6066 -0.4532 C 0 0 0 0 0 0 2.4827 8.0343 -1.0764 C 0 0 0 0 0 0 -0.9945 6.8182 -0.5962 N 0 0 0 0 0 0 -1.2997 5.5819 -0.5262 C 0 0 0 0 0 0 -2.5094 5.0511 0.1032 C 0 0 0 0 0 0 -3.5684 5.7228 0.7396 C 0 0 0 0 0 0 -4.6256 4.9505 1.2699 C 0 0 0 0 0 0 -4.6133 3.5391 1.1590 C 0 0 0 0 0 0 -3.5441 2.8743 0.5180 C 0 0 0 0 0 0 -2.4988 3.6649 -0.0018 C 0 0 0 0 0 0 -1.3313 3.2670 -0.6765 N 0 0 0 0 0 0 -0.5692 4.3299 -1.0028 C 0 0 0 0 0 0 0.5437 4.2578 -1.5236 O 0 0 0 0 0 0 -0.9722 1.8820 -0.9766 C 0 0 0 0 0 0 1.1480 1.6291 0.3066 C 0 0 0 0 0 0 1.8412 0.8636 1.4479 C 0 0 0 0 0 0 1.8568 -0.6462 1.1789 C 0 0 0 0 0 0 0.4329 -1.1475 0.9081 C 0 0 0 0 0 0 -0.2260 -0.3487 -0.2300 C 0 0 0 0 0 0 6.1947 8.5793 -4.0722 H 0 0 0 0 0 0 5.5202 10.2076 -4.0831 H 0 0 0 0 0 0 6.7695 9.7797 -2.9155 H 0 0 0 0 0 0 4.5228 9.8151 -1.8157 H 0 0 0 0 0 0 5.1988 8.1800 -1.8038 H 0 0 0 0 0 0 1.4934 7.7963 -4.3318 H 0 0 0 0 0 0 -0.6002 7.0579 -3.2443 H 0 0 0 0 0 0 1.2427 7.5747 0.6250 H 0 0 0 0 0 0 3.3143 8.3120 -0.4477 H 0 0 0 0 0 0 -3.5711 6.8021 0.8169 H 0 0 0 0 0 0 -5.4534 5.4444 1.7609 H 0 0 0 0 0 0 -5.4378 2.9699 1.5668 H 0 0 0 0 0 0 -3.5607 1.7978 0.4356 H 0 0 0 0 0 0 -0.4029 1.8523 -1.9093 H 0 0 0 0 0 0 -1.9013 1.3596 -1.2093 H 0 0 0 0 0 0 1.7414 1.5592 -0.6077 H 0 0 0 0 0 0 1.1181 2.6850 0.5768 H 0 0 0 0 0 0 1.3380 1.0646 2.3955 H 0 0 0 0 0 0 2.8639 1.2264 1.5695 H 0 0 0 0 0 0 2.2896 -1.1769 2.0293 H 0 0 0 0 0 0 2.4997 -0.8659 0.3241 H 0 0 0 0 0 0 -0.1651 -1.0736 1.8183 H 0 0 0 0 0 0 0.4598 -2.2085 0.6516 H 0 0 0 0 0 0 -1.2476 -0.7074 -0.3689 H 0 0 0 0 0 0 0.3015 -0.5368 -1.1678 H 0 0 0 0 0 0 -0.2298 1.1123 0.0600 N 0 3 0 0 0 0 -0.7380 1.2287 0.9258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03987298 > 77.3003 > 7.42904e-05 > 1 > ZINC03987298-3192 $$$$ ZINC03987634 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.1942 1.3862 -0.0672 C 0 0 0 0 0 0 7.5671 1.6859 0.0940 C 0 0 0 0 0 0 8.0008 3.0209 0.2419 C 0 0 0 0 0 0 7.0240 4.0370 0.2200 C 0 0 0 0 0 0 5.6674 3.7491 0.0540 C 0 0 0 0 0 0 5.2274 2.4156 -0.0876 C 0 0 0 0 0 0 4.9494 5.0301 0.0854 C 0 0 0 0 0 0 3.6961 5.3145 -0.0100 N 0 0 0 0 0 0 2.7752 4.3409 -0.2296 N 0 0 0 0 0 0 1.4503 4.5330 -0.2062 C 0 0 0 0 0 0 0.9213 5.6128 0.0482 O 0 0 0 0 0 0 0.6486 3.3299 -0.5006 C 0 0 0 0 0 0 -0.7066 3.1589 -0.5721 C 0 0 0 0 0 0 -0.9290 1.7899 -0.8905 C 0 0 0 0 0 0 0.3083 1.2203 -0.9905 C 0 0 0 0 0 0 1.2830 2.1433 -0.7547 O 0 0 0 0 0 0 6.0068 6.0514 0.2908 C 0 0 0 0 0 0 5.8435 7.2630 0.4235 O 0 0 0 0 0 0 7.1965 5.4297 0.3530 N 0 0 0 0 0 0 8.4791 6.1187 0.5086 C 0 0 0 0 0 0 8.0709 7.4430 2.5744 C 0 0 0 0 0 0 8.6467 8.0443 3.8723 C 0 0 0 0 0 0 9.5220 9.2841 3.6191 C 0 0 0 0 0 0 10.8906 8.9817 2.9945 C 0 0 0 0 0 0 10.8283 8.1458 1.7057 C 0 0 0 0 0 0 10.4087 6.6855 1.9664 C 0 0 0 0 0 0 5.8820 0.3560 -0.1768 H 0 0 0 0 0 0 8.2885 0.8795 0.1017 H 0 0 0 0 0 0 9.0545 3.2259 0.3599 H 0 0 0 0 0 0 4.1869 2.1551 -0.2059 H 0 0 0 0 0 0 3.1052 3.4144 -0.4463 H 0 0 0 0 0 0 -1.4416 3.9358 -0.4133 H 0 0 0 0 0 0 -1.8759 1.2871 -1.0296 H 0 0 0 0 0 0 0.6534 0.2199 -1.2121 H 0 0 0 0 0 0 9.2253 5.5057 0.0030 H 0 0 0 0 0 0 8.4553 7.0438 -0.0728 H 0 0 0 0 0 0 7.8156 8.2528 1.8877 H 0 0 0 0 0 0 7.1257 6.9550 2.8174 H 0 0 0 0 0 0 9.1637 7.3019 4.4816 H 0 0 0 0 0 0 7.8032 8.3750 4.4819 H 0 0 0 0 0 0 9.6853 9.8006 4.5671 H 0 0 0 0 0 0 8.9818 9.9985 2.9949 H 0 0 0 0 0 0 11.5290 8.4874 3.7291 H 0 0 0 0 0 0 11.3856 9.9306 2.7778 H 0 0 0 0 0 0 11.8347 8.1370 1.2826 H 0 0 0 0 0 0 10.2027 8.6262 0.9517 H 0 0 0 0 0 0 10.7700 6.3718 2.9472 H 0 0 0 0 0 0 10.9332 6.0313 1.2680 H 0 0 0 0 0 0 8.9393 6.4358 1.8923 N 0 3 0 0 0 0 8.8072 5.5797 2.4125 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03987634 > 97.8973 > 3.89811e-05 > 1 > ZINC03987634-3193 $$$$ ZINC03987746 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.1092 -2.2799 -0.5894 C 0 0 0 0 0 0 -3.9473 -0.8991 -0.2720 C 0 0 0 0 0 0 -2.6925 -0.4253 -0.5601 C 0 0 0 0 0 0 -1.6832 -1.6793 -1.2417 S 0 0 0 0 0 0 -2.9764 -2.8389 -1.1196 C 0 0 0 0 0 0 -2.2327 0.9174 -0.3617 C 0 0 0 0 0 0 -1.0559 1.4541 0.0252 C 0 0 0 0 0 0 0.1589 0.7626 0.5129 C 0 0 0 0 0 0 0.3589 -0.4303 0.7223 O 0 0 0 0 0 0 1.0857 1.8588 0.7657 C 0 0 0 0 0 0 2.4126 1.8411 1.2261 C 0 0 0 0 0 0 3.0732 3.0798 1.3845 C 0 0 0 0 0 0 2.4065 4.2934 1.0831 C 0 0 0 0 0 0 1.0681 4.2848 0.6110 C 0 0 0 0 0 0 0.4219 3.0420 0.4658 C 0 0 0 0 0 0 -0.8593 2.8165 0.0399 O 0 0 0 0 0 0 0.3518 5.5793 0.2641 C 0 0 0 0 0 0 -0.2935 6.0844 2.6052 C 0 0 0 0 0 0 -0.5096 7.1539 3.6942 C 0 0 0 0 0 0 -1.7890 7.9808 3.4783 C 0 0 0 0 0 0 -1.7034 8.9975 2.3321 C 0 0 0 0 0 0 -1.2834 8.3968 0.9807 C 0 0 0 0 0 0 0.1940 7.9585 0.9581 C 0 0 0 0 0 0 3.0438 5.4877 1.2773 O 0 0 0 0 0 0 -5.0376 -2.8070 -0.4197 H 0 0 0 0 0 0 -4.7497 -0.3140 0.1536 H 0 0 0 0 0 0 -2.8178 -3.8581 -1.4440 H 0 0 0 0 0 0 -2.9737 1.6433 -0.6604 H 0 0 0 0 0 0 2.9042 0.9041 1.4522 H 0 0 0 0 0 0 4.0924 3.0799 1.7466 H 0 0 0 0 0 0 0.8443 5.9768 -0.6246 H 0 0 0 0 0 0 -0.6878 5.3927 -0.0104 H 0 0 0 0 0 0 -1.2553 5.6480 2.3290 H 0 0 0 0 0 0 0.2853 5.2669 3.0386 H 0 0 0 0 0 0 0.3656 7.7920 3.8246 H 0 0 0 0 0 0 -0.6264 6.6336 4.6469 H 0 0 0 0 0 0 -2.0164 8.5236 4.3980 H 0 0 0 0 0 0 -2.6407 7.3166 3.3204 H 0 0 0 0 0 0 -1.0226 9.8052 2.6073 H 0 0 0 0 0 0 -2.6803 9.4720 2.2202 H 0 0 0 0 0 0 -1.4130 9.1785 0.2297 H 0 0 0 0 0 0 -1.9544 7.5914 0.6784 H 0 0 0 0 0 0 0.7858 8.6217 1.5911 H 0 0 0 0 0 0 0.5999 8.1087 -0.0437 H 0 0 0 0 0 0 3.9770 5.3757 1.4348 H 0 0 0 0 0 0 0.4280 6.5507 1.3849 N 0 3 0 0 0 0 1.4192 6.5058 1.6148 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03987746 > 62.4448 > 0.000145833 > 1 > ZINC03987746-3194 $$$$ ZINC03987747 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.8030 1.0352 -0.8736 C 0 0 0 0 0 0 -2.5547 0.3476 -0.8278 C 0 0 0 0 0 0 -1.4880 1.1853 -0.6237 C 0 0 0 0 0 0 -2.0065 2.8499 -0.4838 S 0 0 0 0 0 0 -3.6717 2.3887 -0.7040 C 0 0 0 0 0 0 -0.1126 0.7957 -0.5326 C 0 0 0 0 0 0 0.9943 1.5408 -0.3508 C 0 0 0 0 0 0 2.3602 1.0004 -0.2646 C 0 0 0 0 0 0 2.7296 -0.1692 -0.3379 O 0 0 0 0 0 0 3.1756 2.1910 -0.0534 C 0 0 0 0 0 0 4.5626 2.3351 0.1168 C 0 0 0 0 0 0 5.0705 3.6386 0.3201 C 0 0 0 0 0 0 4.1977 4.7556 0.3432 C 0 0 0 0 0 0 2.8031 4.5855 0.1510 C 0 0 0 0 0 0 2.3119 3.2809 -0.0367 C 0 0 0 0 0 0 1.0072 2.9082 -0.2111 O 0 0 0 0 0 0 1.8603 5.7763 0.1477 C 0 0 0 0 0 0 1.6052 5.8113 2.6126 C 0 0 0 0 0 0 1.4215 6.6553 3.8896 C 0 0 0 0 0 0 0.0078 7.2485 4.0189 C 0 0 0 0 0 0 -0.2806 8.4178 3.0681 C 0 0 0 0 0 0 -0.0221 8.1078 1.5848 C 0 0 0 0 0 0 1.4774 7.9599 1.2607 C 0 0 0 0 0 0 4.6916 6.0070 0.5868 O 0 0 0 0 0 0 -4.7396 0.5176 -1.0289 H 0 0 0 0 0 0 -2.4883 -0.7249 -0.9464 H 0 0 0 0 0 0 -4.4519 3.1371 -0.6989 H 0 0 0 0 0 0 0.0448 -0.2712 -0.6231 H 0 0 0 0 0 0 5.2130 1.4708 0.0987 H 0 0 0 0 0 0 6.1349 3.7623 0.4661 H 0 0 0 0 0 0 2.1194 6.3762 -0.7259 H 0 0 0 0 0 0 0.8249 5.4583 0.0133 H 0 0 0 0 0 0 0.6931 5.2431 2.4194 H 0 0 0 0 0 0 2.3792 5.0659 2.8035 H 0 0 0 0 0 0 2.1913 7.4215 3.9919 H 0 0 0 0 0 0 1.5653 5.9920 4.7447 H 0 0 0 0 0 0 -0.1339 7.5999 5.0429 H 0 0 0 0 0 0 -0.7399 6.4655 3.8793 H 0 0 0 0 0 0 0.3003 9.2906 3.3720 H 0 0 0 0 0 0 -1.3249 8.7115 3.1915 H 0 0 0 0 0 0 -0.4082 8.9517 1.0099 H 0 0 0 0 0 0 -0.6001 7.2437 1.2535 H 0 0 0 0 0 0 2.0617 8.6221 1.9016 H 0 0 0 0 0 0 1.6662 8.3265 0.2502 H 0 0 0 0 0 0 5.6427 6.0359 0.5368 H 0 0 0 0 0 0 2.0038 6.5728 1.3923 N 0 3 0 0 0 0 3.0147 6.6774 1.4457 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03987747 > 54.362 > 9.06289e-05 > 1 > ZINC03987747-3195 $$$$ ZINC03987753 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.7293 1.3006 -1.6872 C 0 0 0 0 0 0 1.2909 1.5271 -1.3720 C 0 0 0 0 0 0 0.2001 0.7107 -1.2826 C 0 0 0 0 0 0 -0.8943 1.5502 -0.9352 C 0 0 0 0 0 0 -0.3986 2.8215 -0.8411 C 0 0 0 0 0 0 0.9343 2.8121 -1.1064 O 0 0 0 0 0 0 -1.0252 4.0655 -0.5103 C 0 0 0 0 0 0 -0.5555 5.2806 -0.1561 C 0 0 0 0 0 0 0.8454 5.7043 0.0784 C 0 0 0 0 0 0 1.8890 5.0589 0.0568 O 0 0 0 0 0 0 0.7108 7.1172 0.4118 C 0 0 0 0 0 0 1.6902 8.0744 0.7245 C 0 0 0 0 0 0 1.2609 9.3884 1.0160 C 0 0 0 0 0 0 -0.1175 9.7164 0.9885 C 0 0 0 0 0 0 -1.0877 8.7338 0.6611 C 0 0 0 0 0 0 -0.6429 7.4274 0.3796 C 0 0 0 0 0 0 -1.4087 6.3407 0.0547 O 0 0 0 0 0 0 -2.5663 9.0808 0.6080 C 0 0 0 0 0 0 -2.9116 8.8611 3.0546 C 0 0 0 0 0 0 -3.6206 9.3803 4.3211 C 0 0 0 0 0 0 -5.1085 8.9928 4.3780 C 0 0 0 0 0 0 -6.0073 9.7763 3.4121 C 0 0 0 0 0 0 -5.5528 9.7313 1.9441 C 0 0 0 0 0 0 -4.2607 10.5340 1.6967 C 0 0 0 0 0 0 -0.5233 10.9820 1.3104 O 0 0 0 0 0 0 2.9400 1.5506 -2.7268 H 0 0 0 0 0 0 3.3658 1.9206 -1.0552 H 0 0 0 0 0 0 3.0055 0.2587 -1.5253 H 0 0 0 0 0 0 0.1920 -0.3579 -1.4434 H 0 0 0 0 0 0 -1.9202 1.2537 -0.7727 H 0 0 0 0 0 0 -2.0982 4.0146 -0.6121 H 0 0 0 0 0 0 2.7377 7.8041 0.7416 H 0 0 0 0 0 0 2.0050 10.1321 1.2667 H 0 0 0 0 0 0 -2.6980 9.7426 -0.2493 H 0 0 0 0 0 0 -3.1723 8.1939 0.4159 H 0 0 0 0 0 0 -3.2859 7.8647 2.8117 H 0 0 0 0 0 0 -1.8532 8.7281 3.2853 H 0 0 0 0 0 0 -3.4776 10.4525 4.4632 H 0 0 0 0 0 0 -3.1390 8.9129 5.1822 H 0 0 0 0 0 0 -5.4761 9.1566 5.3930 H 0 0 0 0 0 0 -5.2223 7.9216 4.2023 H 0 0 0 0 0 0 -6.0882 10.8130 3.7443 H 0 0 0 0 0 0 -7.0197 9.3735 3.4817 H 0 0 0 0 0 0 -6.3484 10.1844 1.3495 H 0 0 0 0 0 0 -5.4723 8.7044 1.5846 H 0 0 0 0 0 0 -4.2274 11.3958 2.3653 H 0 0 0 0 0 0 -4.2922 10.9698 0.6966 H 0 0 0 0 0 0 0.2062 11.5939 1.3509 H 0 0 0 0 0 0 -3.0048 9.7499 1.8594 N 0 3 0 0 0 0 -2.2713 10.4473 1.9749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03987753 > 51.1887 > 7.80964e-05 > 1 > ZINC03987753-3196 $$$$ ZINC03987754 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.8843 -0.6073 0.5143 C 0 0 0 0 0 0 -4.2615 0.7415 0.6233 C 0 0 0 0 0 0 -4.7624 1.9946 0.8342 C 0 0 0 0 0 0 -3.6457 2.8748 0.8379 C 0 0 0 0 0 0 -2.5394 2.1001 0.6285 C 0 0 0 0 0 0 -2.9063 0.7917 0.4943 O 0 0 0 0 0 0 -1.1503 2.4162 0.5350 C 0 0 0 0 0 0 -0.1084 1.5877 0.3447 C 0 0 0 0 0 0 1.2944 2.0148 0.2483 C 0 0 0 0 0 0 1.7573 3.1506 0.3204 O 0 0 0 0 0 0 2.0075 0.7617 0.0275 C 0 0 0 0 0 0 3.3762 0.5039 -0.1571 C 0 0 0 0 0 0 3.7724 -0.8366 -0.3688 C 0 0 0 0 0 0 2.8101 -1.8777 -0.3853 C 0 0 0 0 0 0 1.4368 -1.5935 -0.1773 C 0 0 0 0 0 0 1.0568 -0.2535 0.0174 C 0 0 0 0 0 0 -0.2113 0.2243 0.2038 O 0 0 0 0 0 0 0.3985 -2.7015 -0.1662 C 0 0 0 0 0 0 0.1002 -2.6885 -2.6260 C 0 0 0 0 0 0 -0.1839 -3.4997 -3.9058 C 0 0 0 0 0 0 -1.6469 -3.9648 -4.0095 C 0 0 0 0 0 0 -2.0169 -5.1153 -3.0640 C 0 0 0 0 0 0 -1.7013 -4.8461 -1.5838 C 0 0 0 0 0 0 -0.1881 -4.8323 -1.2914 C 0 0 0 0 0 0 3.1952 -3.1648 -0.6384 O 0 0 0 0 0 0 -4.7002 -1.0401 -0.4686 H 0 0 0 0 0 0 -4.4796 -1.2818 1.2686 H 0 0 0 0 0 0 -5.9634 -0.5493 0.6600 H 0 0 0 0 0 0 -5.8038 2.2493 0.9716 H 0 0 0 0 0 0 -3.6535 3.9463 0.9789 H 0 0 0 0 0 0 -0.9274 3.4707 0.6279 H 0 0 0 0 0 0 4.0960 1.3114 -0.1442 H 0 0 0 0 0 0 4.8214 -1.0474 -0.5267 H 0 0 0 0 0 0 0.6221 -3.3298 0.6973 H 0 0 0 0 0 0 -0.6042 -2.2998 -0.0097 H 0 0 0 0 0 0 -0.7533 -2.0428 -2.4095 H 0 0 0 0 0 0 0.9339 -2.0132 -2.8267 H 0 0 0 0 0 0 0.5131 -4.3295 -4.0315 H 0 0 0 0 0 0 -0.0001 -2.8427 -4.7581 H 0 0 0 0 0 0 -1.8406 -4.2906 -5.0335 H 0 0 0 0 0 0 -2.3195 -3.1208 -3.8460 H 0 0 0 0 0 0 -1.5211 -6.0319 -3.3888 H 0 0 0 0 0 0 -3.0852 -5.3152 -3.1675 H 0 0 0 0 0 0 -2.1470 -5.6601 -1.0087 H 0 0 0 0 0 0 -2.1949 -3.9391 -1.2316 H 0 0 0 0 0 0 0.3232 -5.5348 -1.9515 H 0 0 0 0 0 0 -0.0105 -5.2257 -0.2890 H 0 0 0 0 0 0 4.1410 -3.2734 -0.5991 H 0 0 0 0 0 0 0.4532 -3.4942 -1.4200 N 0 3 0 0 0 0 1.4502 -3.6843 -1.4923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03987754 > 45.332 > 5.29002e-05 > 1 > ZINC03987754-3197 $$$$ ZINC03987756 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.1774 -0.0910 -0.0626 C 0 0 0 0 0 0 1.1407 1.9763 0.1204 C 0 0 0 0 0 0 -0.8567 1.9383 -1.3180 C 0 0 0 0 0 0 -2.3470 1.6389 -1.3491 C 0 0 0 0 0 0 -2.8766 0.5471 -2.0841 C 0 0 0 0 0 0 -4.2734 0.3069 -2.1139 C 0 0 0 0 0 0 -5.1624 1.1474 -1.4069 C 0 0 0 0 0 0 -4.6141 2.2162 -0.6793 C 0 0 0 0 0 0 -3.2466 2.4622 -0.6457 C 0 0 0 0 0 0 -2.9369 3.5457 0.1314 O 0 0 0 0 0 0 -4.1199 4.0460 0.6257 C 0 0 0 0 0 0 -4.1501 5.1260 1.4339 C 0 0 0 0 0 0 -5.3277 5.7254 2.0463 C 0 0 0 0 0 0 -5.3345 6.8583 2.7766 C 0 0 0 0 0 0 -4.2120 7.7733 3.0399 C 0 0 0 0 0 0 -4.0209 8.2629 4.3490 C 0 0 0 0 0 0 -2.9534 9.1352 4.6381 C 0 0 0 0 0 0 -2.0689 9.5295 3.6165 C 0 0 0 0 0 0 -2.2554 9.0519 2.3055 C 0 0 0 0 0 0 -3.3220 8.1773 2.0193 C 0 0 0 0 0 0 -5.2589 3.2335 0.1417 C 0 0 0 0 0 0 -6.4598 3.3552 0.3701 O 0 0 0 0 0 0 -2.0309 -0.2905 -2.7508 O 0 0 0 0 0 0 0.3143 -0.4521 0.8420 H 0 0 0 0 0 0 -1.1849 -0.5087 -0.0638 H 0 0 0 0 0 0 0.3558 -0.4998 -0.9228 H 0 0 0 0 0 0 1.8243 1.7115 -0.6884 H 0 0 0 0 0 0 1.0917 3.0651 0.1790 H 0 0 0 0 0 0 1.5727 1.6206 1.0573 H 0 0 0 0 0 0 -0.7404 3.0232 -1.3468 H 0 0 0 0 0 0 -0.3671 1.5619 -2.2180 H 0 0 0 0 0 0 -4.6800 -0.5243 -2.6737 H 0 0 0 0 0 0 -6.2308 0.9778 -1.4189 H 0 0 0 0 0 0 -3.1920 5.5591 1.6757 H 0 0 0 0 0 0 -6.2819 5.2283 1.9458 H 0 0 0 0 0 0 -6.2793 7.1667 3.2032 H 0 0 0 0 0 0 -4.6946 7.9689 5.1412 H 0 0 0 0 0 0 -2.8171 9.5065 5.6438 H 0 0 0 0 0 0 -1.2555 10.2060 3.8373 H 0 0 0 0 0 0 -1.5870 9.3674 1.5175 H 0 0 0 0 0 0 -3.4693 7.8374 1.0049 H 0 0 0 0 0 0 -2.4776 -0.9040 -3.3229 H 0 0 0 0 0 0 -0.2038 1.3929 -0.1008 N 0 3 0 0 0 0 -0.7795 1.6934 0.6747 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 43 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 43 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03987756 > 53.0339 > 0.000128414 > 1 > ZINC03987756-3198 $$$$ ZINC03987757 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.8685 -0.4666 -0.6986 C 0 0 0 0 0 0 -3.4141 0.2258 -2.5671 C 0 0 0 0 0 0 -2.4447 -0.1747 -0.3191 C 0 0 0 0 0 0 -1.0911 -0.6805 -0.7906 C 0 0 0 0 0 0 -0.9086 -2.0318 -1.1854 C 0 0 0 0 0 0 0.3639 -2.4973 -1.6013 C 0 0 0 0 0 0 1.4719 -1.6216 -1.6369 C 0 0 0 0 0 0 1.2652 -0.2871 -1.2513 C 0 0 0 0 0 0 0.0216 0.1818 -0.8379 C 0 0 0 0 0 0 0.0559 1.5117 -0.5093 O 0 0 0 0 0 0 1.3495 1.9374 -0.7050 C 0 0 0 0 0 0 1.7800 3.1923 -0.4871 C 0 0 0 0 0 0 0.9131 4.2651 -0.0309 C 0 0 0 0 0 0 1.3033 5.5174 0.2808 C 0 0 0 0 0 0 2.6697 6.0654 0.3203 C 0 0 0 0 0 0 3.7619 5.3331 0.8387 C 0 0 0 0 0 0 5.0565 5.8879 0.8468 C 0 0 0 0 0 0 5.2717 7.1819 0.3371 C 0 0 0 0 0 0 4.1896 7.9207 -0.1768 C 0 0 0 0 0 0 2.8957 7.3640 -0.1834 C 0 0 0 0 0 0 2.1947 0.8337 -1.1848 C 0 0 0 0 0 0 3.3904 0.8467 -1.4667 O 0 0 0 0 0 0 -1.9784 -2.8837 -1.1904 O 0 0 0 0 0 0 -5.1306 0.5503 -0.4015 H 0 0 0 0 0 0 -5.6176 -0.8153 -1.4114 H 0 0 0 0 0 0 -4.9371 -1.1066 0.1827 H 0 0 0 0 0 0 -2.4392 0.0861 -3.0371 H 0 0 0 0 0 0 -4.1659 -0.1211 -3.2777 H 0 0 0 0 0 0 -3.5631 1.2958 -2.4125 H 0 0 0 0 0 0 -2.6438 -0.6498 0.6431 H 0 0 0 0 0 0 -2.4226 0.9020 -0.1414 H 0 0 0 0 0 0 0.5078 -3.5257 -1.9040 H 0 0 0 0 0 0 2.4504 -1.9594 -1.9518 H 0 0 0 0 0 0 2.8184 3.4065 -0.7007 H 0 0 0 0 0 0 -0.1440 4.0571 0.0457 H 0 0 0 0 0 0 0.5325 6.2173 0.5722 H 0 0 0 0 0 0 3.6132 4.3469 1.2525 H 0 0 0 0 0 0 5.8850 5.3224 1.2486 H 0 0 0 0 0 0 6.2646 7.6089 0.3438 H 0 0 0 0 0 0 4.3525 8.9153 -0.5667 H 0 0 0 0 0 0 2.0753 7.9411 -0.5848 H 0 0 0 0 0 0 -1.7152 -3.7916 -1.3108 H 0 0 0 0 0 0 -3.5112 -0.5210 -1.2891 N 0 3 0 0 0 0 -3.3120 -1.4990 -1.4951 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 43 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 43 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03987757 > 46.6061 > 6.80009e-05 > 1 > ZINC03987757-3199 $$$$ ZINC03987768 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.0274 4.2420 1.7748 C 0 0 0 0 0 0 -1.1794 2.7472 2.1140 C 0 0 0 0 0 0 -3.2573 2.3429 0.7487 C 0 0 0 0 0 0 -4.2015 2.2392 1.9578 C 0 0 0 0 0 0 -1.0377 1.7382 -0.1662 C 0 0 0 0 0 0 0.1837 0.8823 0.1239 C 0 0 0 0 0 0 1.5095 1.3674 -0.0053 C 0 0 0 0 0 0 2.6139 0.5188 0.2650 C 0 0 0 0 0 0 2.4130 -0.8182 0.6806 C 0 0 0 0 0 0 1.0895 -1.2680 0.8192 C 0 0 0 0 0 0 0.0036 -0.4439 0.5493 C 0 0 0 0 0 0 -1.1925 -1.0619 0.7858 O 0 0 0 0 0 0 -0.9023 -2.3325 1.2200 C 0 0 0 0 0 0 -1.8276 -3.2381 1.5805 C 0 0 0 0 0 0 -3.2495 -3.1062 1.5926 C 0 0 0 0 0 0 -4.2451 -3.9779 1.9331 C 0 0 0 0 0 0 -5.4722 -3.2897 1.7313 C 0 0 0 0 0 0 -5.1438 -2.0436 1.2796 C 0 0 0 0 0 0 -3.7886 -1.9118 1.2003 O 0 0 0 0 0 0 -5.9559 -0.8623 0.8730 C 0 0 0 0 0 0 0.5521 -2.5519 1.2576 C 0 0 0 0 0 0 1.1655 -3.5591 1.6002 O 0 0 0 0 0 0 1.7218 2.6628 -0.3738 O 0 0 0 0 0 0 -0.5112 4.7595 2.5849 H 0 0 0 0 0 0 -0.4342 4.4046 0.8744 H 0 0 0 0 0 0 -1.9878 4.7417 1.6475 H 0 0 0 0 0 0 -1.7219 2.6454 3.0543 H 0 0 0 0 0 0 -0.1923 2.3301 2.3192 H 0 0 0 0 0 0 -3.2833 3.3498 0.3294 H 0 0 0 0 0 0 -3.6494 1.6852 -0.0293 H 0 0 0 0 0 0 -4.1731 1.2468 2.4106 H 0 0 0 0 0 0 -3.9694 2.9734 2.7299 H 0 0 0 0 0 0 -5.2325 2.4243 1.6521 H 0 0 0 0 0 0 -0.7693 2.6924 -0.6197 H 0 0 0 0 0 0 -1.6161 1.2036 -0.9215 H 0 0 0 0 0 0 3.6270 0.8838 0.1647 H 0 0 0 0 0 0 3.2458 -1.4739 0.8972 H 0 0 0 0 0 0 -1.4665 -4.2031 1.9112 H 0 0 0 0 0 0 -4.1101 -4.9928 2.2800 H 0 0 0 0 0 0 -6.4730 -3.6667 1.8904 H 0 0 0 0 0 0 -6.1836 -0.2347 1.7344 H 0 0 0 0 0 0 -5.4313 -0.2600 0.1323 H 0 0 0 0 0 0 -6.9018 -1.1805 0.4333 H 0 0 0 0 0 0 2.6345 2.8739 -0.5303 H 0 0 0 0 0 0 -1.8585 1.9374 1.0577 N 0 3 0 0 0 0 -1.9359 1.0017 1.4377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 45 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03987768 > 36.922 > 6.12751e-05 > 1 > ZINC03987768-3200 $$$$ ZINC03987769 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.9117 -5.1642 2.9395 C 0 0 0 0 0 0 -4.0249 -4.4777 2.0681 O 0 0 0 0 0 0 -4.5477 -3.5390 1.2015 C 0 0 0 0 0 0 -5.9190 -3.1783 1.1746 C 0 0 0 0 0 0 -6.3888 -2.2116 0.2661 C 0 0 0 0 0 0 -5.4970 -1.5948 -0.6280 C 0 0 0 0 0 0 -4.1345 -1.9436 -0.6071 C 0 0 0 0 0 0 -3.6509 -2.9095 0.3039 C 0 0 0 0 0 0 -2.2234 -3.2799 0.3328 C 0 0 0 0 0 0 -1.1456 -2.4737 0.2571 C 0 0 0 0 0 0 -1.1785 -1.0182 0.2241 C 0 0 0 0 0 0 -0.1278 -0.1913 0.0424 C 0 0 0 0 0 0 1.2860 -0.5512 -0.2062 C 0 0 0 0 0 0 1.8051 -1.6592 -0.3180 O 0 0 0 0 0 0 1.9451 0.7448 -0.3086 C 0 0 0 0 0 0 3.2939 1.0660 -0.5332 C 0 0 0 0 0 0 3.6473 2.4330 -0.5837 C 0 0 0 0 0 0 2.6629 3.4373 -0.4078 C 0 0 0 0 0 0 1.3077 3.0875 -0.1717 C 0 0 0 0 0 0 0.9708 1.7206 -0.1337 C 0 0 0 0 0 0 -0.2694 1.1771 0.0692 O 0 0 0 0 0 0 0.2483 4.1547 0.0444 C 0 0 0 0 0 0 -0.1293 4.6183 -2.3851 C 0 0 0 0 0 0 -0.6264 5.8365 -3.1599 C 0 0 0 0 0 0 -1.2955 6.6829 -2.0794 C 0 0 0 0 0 0 -0.4909 6.3903 -0.8051 C 0 0 0 0 0 0 3.0133 4.7564 -0.4942 O 0 0 0 0 0 0 -5.6696 -5.7177 2.3834 H 0 0 0 0 0 0 -4.3472 -5.8847 3.5314 H 0 0 0 0 0 0 -5.3991 -4.4786 3.6338 H 0 0 0 0 0 0 -6.6357 -3.6317 1.8417 H 0 0 0 0 0 0 -7.4373 -1.9506 0.2519 H 0 0 0 0 0 0 -5.8604 -0.8635 -1.3352 H 0 0 0 0 0 0 -3.4616 -1.4827 -1.3143 H 0 0 0 0 0 0 -2.0402 -4.3440 0.3949 H 0 0 0 0 0 0 -0.1887 -2.9756 0.2545 H 0 0 0 0 0 0 -2.1271 -0.5396 0.4123 H 0 0 0 0 0 0 4.0317 0.2855 -0.6642 H 0 0 0 0 0 0 4.6813 2.6936 -0.7647 H 0 0 0 0 0 0 -0.7435 3.7109 0.1463 H 0 0 0 0 0 0 0.4730 4.6547 0.9880 H 0 0 0 0 0 0 0.6972 4.1119 -2.8871 H 0 0 0 0 0 0 -0.9432 3.8986 -2.2754 H 0 0 0 0 0 0 -1.3040 5.5745 -3.9746 H 0 0 0 0 0 0 0.2168 6.3787 -3.5924 H 0 0 0 0 0 0 -2.3294 6.3579 -1.9472 H 0 0 0 0 0 0 -1.3189 7.7449 -2.3305 H 0 0 0 0 0 0 -1.1533 6.3093 0.0591 H 0 0 0 0 0 0 0.2171 7.1950 -0.5991 H 0 0 0 0 0 0 3.9582 4.8793 -0.4857 H 0 0 0 0 0 0 0.2677 5.1417 -1.0588 N 0 3 0 0 0 0 1.2512 5.3963 -1.1246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03987769 > 75.0319 > 0.000101834 > 1 > ZINC03987769-3201 $$$$ ZINC03987770 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.7153 0.2082 0.1333 C 0 0 0 0 0 0 3.4220 -0.3787 0.1682 O 0 0 0 0 0 0 2.3230 0.4489 0.2944 C 0 0 0 0 0 0 2.4271 1.8614 0.3772 C 0 0 0 0 0 0 1.2777 2.6617 0.5019 C 0 0 0 0 0 0 0.0088 2.0624 0.5451 C 0 0 0 0 0 0 -0.1085 0.6635 0.4639 C 0 0 0 0 0 0 1.0391 -0.1566 0.3403 C 0 0 0 0 0 0 0.9269 -1.6293 0.2480 C 0 0 0 0 0 0 -0.2068 -2.3537 0.1986 C 0 0 0 0 0 0 -0.1930 -3.8046 0.1126 C 0 0 0 0 0 0 -1.2652 -4.6223 0.0569 C 0 0 0 0 0 0 -2.6985 -4.2529 0.0689 C 0 0 0 0 0 0 -3.2219 -3.1425 0.1245 O 0 0 0 0 0 0 -3.3738 -5.5420 -0.0141 C 0 0 0 0 0 0 -4.7433 -5.8533 -0.0418 C 0 0 0 0 0 0 -5.1089 -7.2151 -0.1318 C 0 0 0 0 0 0 -4.1154 -8.2243 -0.1884 C 0 0 0 0 0 0 -2.7378 -7.8853 -0.1475 C 0 0 0 0 0 0 -2.3903 -6.5230 -0.0657 C 0 0 0 0 0 0 -1.1302 -5.9891 -0.0265 O 0 0 0 0 0 0 -1.6646 -8.9599 -0.1841 C 0 0 0 0 0 0 -1.6783 -9.2303 -2.6714 C 0 0 0 0 0 0 -1.3173 -10.3811 -3.6077 C 0 0 0 0 0 0 -0.4907 -11.3048 -2.7159 C 0 0 0 0 0 0 -1.0817 -11.1175 -1.3115 C 0 0 0 0 0 0 -4.4830 -9.5355 -0.3133 O 0 0 0 0 0 0 4.9302 0.7563 1.0517 H 0 0 0 0 0 0 5.4641 -0.5780 0.0379 H 0 0 0 0 0 0 4.8284 0.8748 -0.7227 H 0 0 0 0 0 0 3.3818 2.3627 0.3468 H 0 0 0 0 0 0 1.3708 3.7364 0.5642 H 0 0 0 0 0 0 -0.8761 2.6753 0.6413 H 0 0 0 0 0 0 -1.0994 0.2402 0.5037 H 0 0 0 0 0 0 1.8645 -2.1655 0.2228 H 0 0 0 0 0 0 -1.1542 -1.8404 0.2221 H 0 0 0 0 0 0 0.7754 -4.2824 0.0916 H 0 0 0 0 0 0 -5.4875 -5.0693 0.0016 H 0 0 0 0 0 0 -6.1601 -7.4675 -0.1634 H 0 0 0 0 0 0 -0.6663 -8.5197 -0.2054 H 0 0 0 0 0 0 -1.7413 -9.5332 0.7413 H 0 0 0 0 0 0 -2.5706 -8.6915 -2.9955 H 0 0 0 0 0 0 -0.8529 -8.5162 -2.6359 H 0 0 0 0 0 0 -0.7754 -10.0519 -4.4963 H 0 0 0 0 0 0 -2.2214 -10.8933 -3.9425 H 0 0 0 0 0 0 0.5530 -10.9844 -2.7241 H 0 0 0 0 0 0 -0.5137 -12.3438 -3.0496 H 0 0 0 0 0 0 -0.2903 -11.0994 -0.5595 H 0 0 0 0 0 0 -1.7527 -11.9406 -1.0592 H 0 0 0 0 0 0 -5.4151 -9.6645 -0.1629 H 0 0 0 0 0 0 -1.8639 -9.8581 -1.3439 N 0 3 0 0 0 0 -2.8467 -10.1137 -1.2733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03987770 > 71.4409 > 0.000101228 > 1 > ZINC03987770-3202 $$$$ ZINC03987772 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.7751 0.6029 -0.0630 C 0 0 0 0 0 0 7.4999 1.2108 -0.2132 O 0 0 0 0 0 0 7.4338 2.5809 -0.3724 C 0 0 0 0 0 0 8.5788 3.4178 -0.3542 C 0 0 0 0 0 0 8.4545 4.8097 -0.5122 C 0 0 0 0 0 0 7.1854 5.3845 -0.6889 C 0 0 0 0 0 0 6.0422 4.5654 -0.7074 C 0 0 0 0 0 0 6.1524 3.1625 -0.5570 C 0 0 0 0 0 0 4.9554 2.2951 -0.5575 C 0 0 0 0 0 0 3.6736 2.6916 -0.4546 C 0 0 0 0 0 0 2.5677 1.7551 -0.4853 C 0 0 0 0 0 0 1.2823 2.1236 -0.3458 C 0 0 0 0 0 0 0.1374 1.2008 -0.3743 C 0 0 0 0 0 0 0.1359 -0.0186 -0.5243 O 0 0 0 0 0 0 -1.0026 2.0851 -0.1663 C 0 0 0 0 0 0 -2.3760 1.8011 -0.0895 C 0 0 0 0 0 0 -3.2611 2.8798 0.1329 C 0 0 0 0 0 0 -2.7657 4.2007 0.2698 C 0 0 0 0 0 0 -1.3744 4.4644 0.1759 C 0 0 0 0 0 0 -0.5044 3.3784 -0.0392 C 0 0 0 0 0 0 0.8611 3.4177 -0.1449 O 0 0 0 0 0 0 -0.8352 5.8789 0.3011 C 0 0 0 0 0 0 -0.8047 5.8994 2.8025 C 0 0 0 0 0 0 -0.8825 7.0104 3.8470 C 0 0 0 0 0 0 -0.5602 8.2656 3.0395 C 0 0 0 0 0 0 -1.1151 7.9765 1.6377 C 0 0 0 0 0 0 -3.6296 5.2293 0.5257 O 0 0 0 0 0 0 9.4093 0.7843 -0.9319 H 0 0 0 0 0 0 9.2818 0.9549 0.8365 H 0 0 0 0 0 0 8.6497 -0.4757 0.0320 H 0 0 0 0 0 0 9.5712 3.0166 -0.2186 H 0 0 0 0 0 0 9.3358 5.4349 -0.4987 H 0 0 0 0 0 0 7.0908 6.4535 -0.8145 H 0 0 0 0 0 0 5.0833 5.0340 -0.8574 H 0 0 0 0 0 0 5.1483 1.2366 -0.6651 H 0 0 0 0 0 0 3.4484 3.7404 -0.3437 H 0 0 0 0 0 0 2.7824 0.7042 -0.6339 H 0 0 0 0 0 0 -2.7358 0.7861 -0.1937 H 0 0 0 0 0 0 -4.3204 2.6734 0.2044 H 0 0 0 0 0 0 0.2550 5.8908 0.2552 H 0 0 0 0 0 0 -1.1976 6.4469 -0.5573 H 0 0 0 0 0 0 -1.3795 5.0163 3.0876 H 0 0 0 0 0 0 0.2353 5.5919 2.6739 H 0 0 0 0 0 0 -0.1982 6.8559 4.6833 H 0 0 0 0 0 0 -1.8933 7.0756 4.2543 H 0 0 0 0 0 0 0.5221 8.4006 2.9888 H 0 0 0 0 0 0 -0.9797 9.1707 3.4825 H 0 0 0 0 0 0 -0.4372 8.3533 0.8691 H 0 0 0 0 0 0 -2.0786 8.4683 1.4925 H 0 0 0 0 0 0 -4.5396 4.9754 0.4022 H 0 0 0 0 0 0 -1.3122 6.5092 1.5527 N 0 3 0 0 0 0 -2.3160 6.3427 1.5291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03987772 > 68.298 > 0.000120593 > 1 > ZINC03987772-3203 $$$$ ZINC03987815 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.5974 1.1735 0.0974 C 0 0 0 0 0 0 0.5523 1.6803 -0.8500 C 0 0 0 0 0 0 -0.5190 0.8738 -1.3426 C 0 0 0 0 0 0 -1.3533 1.5440 -2.1966 C 0 0 0 0 0 0 -0.8479 3.1909 -2.4258 S 0 0 0 0 0 0 0.5050 2.9635 -1.3428 C 0 0 0 0 0 0 1.4322 4.0214 -1.0673 C 0 0 0 0 0 0 1.2823 5.3405 -0.8248 C 0 0 0 0 0 0 0.0276 6.1024 -0.6365 C 0 0 0 0 0 0 -1.1362 5.7124 -0.6078 O 0 0 0 0 0 0 0.4971 7.4649 -0.4193 C 0 0 0 0 0 0 -0.2223 8.6511 -0.1995 C 0 0 0 0 0 0 0.5118 9.8438 -0.0148 C 0 0 0 0 0 0 1.9284 9.8295 -0.0546 C 0 0 0 0 0 0 2.6328 8.6192 -0.2867 C 0 0 0 0 0 0 1.8858 7.4380 -0.4609 C 0 0 0 0 0 0 2.3672 6.1759 -0.6838 O 0 0 0 0 0 0 4.1501 8.5959 -0.3542 C 0 0 0 0 0 0 4.5014 8.5172 2.1219 C 0 0 0 0 0 0 5.6415 8.9554 3.0383 C 0 0 0 0 0 0 6.8178 9.1079 2.0767 C 0 0 0 0 0 0 6.1804 9.5543 0.7533 C 0 0 0 0 0 0 2.6267 10.9855 0.1613 O 0 0 0 0 0 0 2.5772 1.1397 -0.3788 H 0 0 0 0 0 0 1.6740 1.8104 0.9787 H 0 0 0 0 0 0 1.3679 0.1655 0.4442 H 0 0 0 0 0 0 -0.6417 -0.1615 -1.0568 H 0 0 0 0 0 0 -2.2336 1.1750 -2.7038 H 0 0 0 0 0 0 2.4572 3.6948 -1.1527 H 0 0 0 0 0 0 -1.3038 8.6417 -0.1722 H 0 0 0 0 0 0 -0.0304 10.7625 0.1632 H 0 0 0 0 0 0 4.5239 7.5774 -0.4717 H 0 0 0 0 0 0 4.4482 9.1506 -1.2454 H 0 0 0 0 0 0 3.5185 8.7421 2.5400 H 0 0 0 0 0 0 4.5560 7.4383 1.9618 H 0 0 0 0 0 0 5.8388 8.2430 3.8415 H 0 0 0 0 0 0 5.4068 9.9168 3.4992 H 0 0 0 0 0 0 7.3098 8.1424 1.9435 H 0 0 0 0 0 0 7.5714 9.8086 2.4409 H 0 0 0 0 0 0 6.6647 9.0629 -0.0930 H 0 0 0 0 0 0 6.2909 10.6309 0.6123 H 0 0 0 0 0 0 2.0648 11.7547 0.1381 H 0 0 0 0 0 0 4.7361 9.2319 0.8472 N 0 3 0 0 0 0 4.2348 10.1159 0.9087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 43 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03987815 > 62.1893 > 0.000159815 > 1 > ZINC03987815-3204 $$$$ ZINC03987816 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.4309 0.3173 0.6311 C 0 0 0 0 0 0 -5.1348 1.7783 0.4632 C 0 0 0 0 0 0 -6.1526 2.7793 0.4141 C 0 0 0 0 0 0 -5.6612 4.0475 0.2581 C 0 0 0 0 0 0 -3.9259 4.0532 0.1662 S 0 0 0 0 0 0 -3.8724 2.3131 0.3411 C 0 0 0 0 0 0 -2.6295 1.5955 0.3510 C 0 0 0 0 0 0 -1.3616 2.0398 0.2558 C 0 0 0 0 0 0 -0.1718 1.1741 0.2706 C 0 0 0 0 0 0 -0.1134 -0.0496 0.3662 O 0 0 0 0 0 0 0.9290 2.1198 0.1274 C 0 0 0 0 0 0 2.3166 1.9101 0.0643 C 0 0 0 0 0 0 3.1483 3.0421 -0.0929 C 0 0 0 0 0 0 2.5876 4.3415 -0.1770 C 0 0 0 0 0 0 1.1842 4.5285 -0.0932 C 0 0 0 0 0 0 0.3695 3.3907 0.0500 C 0 0 0 0 0 0 -0.9962 3.3583 0.1234 O 0 0 0 0 0 0 0.5712 5.9162 -0.1561 C 0 0 0 0 0 0 0.5061 6.0211 -2.6525 C 0 0 0 0 0 0 0.4980 7.1713 -3.6567 C 0 0 0 0 0 0 0.1145 8.3743 -2.7985 C 0 0 0 0 0 0 0.7140 8.0707 -1.4184 C 0 0 0 0 0 0 3.3976 5.4253 -0.3737 O 0 0 0 0 0 0 -4.9630 -0.0801 1.5321 H 0 0 0 0 0 0 -6.5021 0.1310 0.7131 H 0 0 0 0 0 0 -5.0653 -0.2607 -0.2179 H 0 0 0 0 0 0 -7.2030 2.5361 0.4961 H 0 0 0 0 0 0 -6.2163 4.9728 0.1957 H 0 0 0 0 0 0 -2.7401 0.5241 0.4478 H 0 0 0 0 0 0 2.7266 0.9109 0.1280 H 0 0 0 0 0 0 4.2178 2.8938 -0.1560 H 0 0 0 0 0 0 -0.5177 5.8697 -0.0958 H 0 0 0 0 0 0 0.9158 6.4698 0.7189 H 0 0 0 0 0 0 1.1279 5.1853 -2.9784 H 0 0 0 0 0 0 -0.5111 5.6463 -2.5195 H 0 0 0 0 0 0 -0.1906 7.0050 -4.4872 H 0 0 0 0 0 0 1.4956 7.3128 -4.0771 H 0 0 0 0 0 0 -0.9728 8.4390 -2.7236 H 0 0 0 0 0 0 0.4681 9.3193 -3.2151 H 0 0 0 0 0 0 0.0320 8.3813 -0.6243 H 0 0 0 0 0 0 1.6504 8.6125 -1.2744 H 0 0 0 0 0 0 4.3184 5.2160 -0.2478 H 0 0 0 0 0 0 0.9973 6.6154 -1.3886 N 0 3 0 0 0 0 2.0089 6.5070 -1.3819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 43 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03987816 > 53.9217 > 9.53505e-05 > 1 > ZINC03987816-3205 $$$$ ZINC03987824 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.3269 4.7926 2.9147 C 0 0 0 0 0 0 -0.5877 4.2476 1.8113 C 0 0 0 0 0 0 -1.0048 2.7846 2.0728 C 0 0 0 0 0 0 -3.1766 2.8666 0.7911 C 0 0 0 0 0 0 -4.0796 2.8755 2.0397 C 0 0 0 0 0 0 -5.4825 3.4180 1.7410 C 0 0 0 0 0 0 -1.1537 1.8868 -0.2530 C 0 0 0 0 0 0 -0.1393 0.7711 -0.0604 C 0 0 0 0 0 0 1.2414 0.9303 -0.3388 C 0 0 0 0 0 0 2.1394 -0.1537 -0.1597 C 0 0 0 0 0 0 1.6774 -1.4054 0.3106 C 0 0 0 0 0 0 0.3080 -1.5315 0.5971 C 0 0 0 0 0 0 -0.5765 -0.4748 0.4186 C 0 0 0 0 0 0 -1.8505 -0.7905 0.7988 O 0 0 0 0 0 0 -1.8218 -2.0905 1.2403 C 0 0 0 0 0 0 -2.8896 -2.7416 1.7325 C 0 0 0 0 0 0 -4.2218 -2.2574 1.9093 C 0 0 0 0 0 0 -5.3662 -2.8640 2.3468 C 0 0 0 0 0 0 -6.3912 -1.8795 2.3014 C 0 0 0 0 0 0 -5.8004 -0.7400 1.8374 C 0 0 0 0 0 0 -4.4756 -0.9498 1.5960 O 0 0 0 0 0 0 -0.4657 -2.6507 1.1261 C 0 0 0 0 0 0 -0.0744 -3.7744 1.4293 O 0 0 0 0 0 0 1.7089 2.1371 -0.7675 O 0 0 0 0 0 0 0.6088 5.8267 2.7110 H 0 0 0 0 0 0 -0.1633 4.7746 3.8891 H 0 0 0 0 0 0 1.2487 4.2142 2.9929 H 0 0 0 0 0 0 -0.0612 4.3355 0.8603 H 0 0 0 0 0 0 -1.4625 4.8951 1.7461 H 0 0 0 0 0 0 -1.5141 2.7183 3.0347 H 0 0 0 0 0 0 -0.1081 2.1747 2.1940 H 0 0 0 0 0 0 -3.0229 3.8804 0.4185 H 0 0 0 0 0 0 -3.7117 2.3364 0.0009 H 0 0 0 0 0 0 -4.1732 1.8661 2.4441 H 0 0 0 0 0 0 -3.6414 3.4885 2.8283 H 0 0 0 0 0 0 -5.4452 4.4468 1.3796 H 0 0 0 0 0 0 -5.9956 2.8185 0.9879 H 0 0 0 0 0 0 -6.1015 3.4119 2.6396 H 0 0 0 0 0 0 -0.7003 2.7862 -0.6691 H 0 0 0 0 0 0 -1.8565 1.5322 -1.0085 H 0 0 0 0 0 0 3.1929 -0.0372 -0.3742 H 0 0 0 0 0 0 2.3527 -2.2376 0.4583 H 0 0 0 0 0 0 -2.7371 -3.7630 2.0559 H 0 0 0 0 0 0 -5.4588 -3.8949 2.6597 H 0 0 0 0 0 0 -7.4320 -1.9947 2.5709 H 0 0 0 0 0 0 -6.1676 0.2548 1.6308 H 0 0 0 0 0 0 2.6269 2.1317 -1.0105 H 0 0 0 0 0 0 -1.8721 2.1855 1.0146 N 0 3 0 0 0 0 -2.1202 1.2651 1.3575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 48 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 22 23 2 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03987824 > 42.7445 > 5.29902e-05 > 1 > ZINC03987824-3206 $$$$ ZINC03987839 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.1020 6.8697 -7.2556 C 0 0 0 0 0 0 1.6879 7.1774 -7.6465 C 0 0 0 0 0 0 1.3417 8.0533 -8.7205 C 0 0 0 0 0 0 -0.0096 8.1862 -8.8972 C 0 0 0 0 0 0 -0.9031 7.2387 -7.7463 S 0 0 0 0 0 0 0.5780 6.6532 -7.0265 C 0 0 0 0 0 0 0.5643 5.7589 -5.9068 C 0 0 0 0 0 0 -0.1623 4.6600 -5.6151 C 0 0 0 0 0 0 -1.1286 3.9443 -6.4777 C 0 0 0 0 0 0 -1.4642 4.1634 -7.6381 O 0 0 0 0 0 0 -1.5861 2.8528 -5.6270 C 0 0 0 0 0 0 -2.5196 1.8337 -5.8775 C 0 0 0 0 0 0 -2.7696 0.8998 -4.8474 C 0 0 0 0 0 0 -2.0910 0.9984 -3.6072 C 0 0 0 0 0 0 -1.1427 2.0305 -3.3821 C 0 0 0 0 0 0 -0.9095 2.9562 -4.4176 C 0 0 0 0 0 0 -0.0496 4.0213 -4.4012 O 0 0 0 0 0 0 -0.3938 2.1362 -2.0640 C 0 0 0 0 0 0 -0.6723 1.7471 0.3658 C 0 0 0 0 0 0 -1.7069 1.5648 1.4906 C 0 0 0 0 0 0 -2.5842 2.8149 1.6458 C 0 0 0 0 0 0 -3.2299 3.1798 0.3018 C 0 0 0 0 0 0 -2.1684 3.3344 -0.8014 C 0 0 0 0 0 0 -2.3718 0.1098 -2.6064 O 0 0 0 0 0 0 3.2796 5.7945 -7.2301 H 0 0 0 0 0 0 3.8145 7.2996 -7.9601 H 0 0 0 0 0 0 3.3346 7.2716 -6.2695 H 0 0 0 0 0 0 2.0881 8.5513 -9.3233 H 0 0 0 0 0 0 -0.5357 8.7779 -9.6331 H 0 0 0 0 0 0 1.2193 6.0887 -5.1151 H 0 0 0 0 0 0 -3.0284 1.7756 -6.8306 H 0 0 0 0 0 0 -3.4935 0.1160 -5.0246 H 0 0 0 0 0 0 0.2240 3.0352 -2.0318 H 0 0 0 0 0 0 0.2852 1.2834 -2.0159 H 0 0 0 0 0 0 -0.1079 0.8204 0.2465 H 0 0 0 0 0 0 0.0470 2.5212 0.6404 H 0 0 0 0 0 0 -2.3359 0.6971 1.2827 H 0 0 0 0 0 0 -1.1996 1.3500 2.4330 H 0 0 0 0 0 0 -1.9827 3.6501 2.0096 H 0 0 0 0 0 0 -3.3548 2.6434 2.3999 H 0 0 0 0 0 0 -3.7987 4.1060 0.4041 H 0 0 0 0 0 0 -3.9528 2.4123 0.0190 H 0 0 0 0 0 0 -1.5316 4.1953 -0.5890 H 0 0 0 0 0 0 -2.6694 3.5440 -1.7480 H 0 0 0 0 0 0 -2.8923 -0.6266 -2.9144 H 0 0 0 0 0 0 -1.3318 2.1083 -0.9164 N 0 3 0 0 0 0 -1.9541 1.3401 -1.1596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03987839 > 52.4908 > 8.93564e-05 > 1 > ZINC03987839-3207 $$$$ ZINC03987840 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.5283 0.2872 -0.8072 C 0 0 0 0 0 0 -5.2442 1.7467 -0.6082 C 0 0 0 0 0 0 -6.2648 2.7459 -0.6028 C 0 0 0 0 0 0 -5.7848 4.0130 -0.4071 C 0 0 0 0 0 0 -4.0569 4.0197 -0.2225 S 0 0 0 0 0 0 -3.9910 2.2817 -0.4131 C 0 0 0 0 0 0 -2.7481 1.5657 -0.3641 C 0 0 0 0 0 0 -1.4881 2.0100 -0.1937 C 0 0 0 0 0 0 -0.2978 1.1459 -0.1556 C 0 0 0 0 0 0 -0.2322 -0.0764 -0.2646 O 0 0 0 0 0 0 0.7921 2.0907 0.0591 C 0 0 0 0 0 0 2.1746 1.8814 0.1932 C 0 0 0 0 0 0 2.9948 3.0121 0.4088 C 0 0 0 0 0 0 2.4285 4.3099 0.4800 C 0 0 0 0 0 0 1.0307 4.4968 0.3256 C 0 0 0 0 0 0 0.2271 3.3599 0.1236 C 0 0 0 0 0 0 -1.1326 3.3270 -0.0239 O 0 0 0 0 0 0 0.4102 5.8825 0.3745 C 0 0 0 0 0 0 0.2007 6.0280 2.8450 C 0 0 0 0 0 0 0.7680 6.7051 4.1051 C 0 0 0 0 0 0 0.5897 8.2285 4.0444 C 0 0 0 0 0 0 1.2005 8.7826 2.7497 C 0 0 0 0 0 0 0.6257 8.0686 1.5134 C 0 0 0 0 0 0 3.2271 5.3909 0.7311 O 0 0 0 0 0 0 -5.2067 -0.2995 0.0536 H 0 0 0 0 0 0 -6.5933 0.1005 -0.9474 H 0 0 0 0 0 0 -5.0130 -0.0996 -1.6866 H 0 0 0 0 0 0 -7.3090 2.5024 -0.7434 H 0 0 0 0 0 0 -6.3440 4.9369 -0.3644 H 0 0 0 0 0 0 -2.8512 0.4956 -0.4813 H 0 0 0 0 0 0 2.5891 0.8836 0.1381 H 0 0 0 0 0 0 4.0597 2.8638 0.5259 H 0 0 0 0 0 0 0.7675 6.4219 -0.5043 H 0 0 0 0 0 0 -0.6772 5.8320 0.2937 H 0 0 0 0 0 0 -0.8836 6.1507 2.8110 H 0 0 0 0 0 0 0.3900 4.9549 2.9039 H 0 0 0 0 0 0 1.8263 6.4612 4.2152 H 0 0 0 0 0 0 0.2738 6.3100 4.9947 H 0 0 0 0 0 0 1.0567 8.6975 4.9126 H 0 0 0 0 0 0 -0.4709 8.4820 4.0949 H 0 0 0 0 0 0 2.2859 8.6686 2.7761 H 0 0 0 0 0 0 1.0120 9.8558 2.6819 H 0 0 0 0 0 0 1.1231 8.4475 0.6186 H 0 0 0 0 0 0 -0.4357 8.3012 1.4063 H 0 0 0 0 0 0 4.1534 5.1810 0.6558 H 0 0 0 0 0 0 0.8082 6.5967 1.6104 N 0 3 0 0 0 0 1.8095 6.4218 1.6557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03987840 > 44.3778 > 0.00012612 > 1 > ZINC03987840-3208 $$$$ ZINC03987870 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.5549 -1.8139 0.2490 C 0 0 0 0 0 0 0.6117 -0.8936 -0.4986 C 0 0 0 0 0 0 -0.3538 -1.4322 -1.3717 C 0 0 0 0 0 0 -1.2254 -0.5757 -2.0687 C 0 0 0 0 0 0 -1.1353 0.8184 -1.8945 C 0 0 0 0 0 0 -0.1751 1.3713 -1.0180 C 0 0 0 0 0 0 0.6990 0.5036 -0.3284 C 0 0 0 0 0 0 -0.0373 2.8224 -0.8036 C 0 0 0 0 0 0 -0.9861 3.7715 -0.6513 C 0 0 0 0 0 0 -2.4531 3.6045 -0.5380 C 0 0 0 0 0 0 -3.1347 2.5835 -0.5433 O 0 0 0 0 0 0 -2.9310 4.9713 -0.3709 C 0 0 0 0 0 0 -4.2368 5.4672 -0.2227 C 0 0 0 0 0 0 -4.4000 6.8623 -0.0718 C 0 0 0 0 0 0 -3.2736 7.7223 -0.0737 C 0 0 0 0 0 0 -1.9643 7.1981 -0.2344 C 0 0 0 0 0 0 -1.8190 5.8044 -0.3767 C 0 0 0 0 0 0 -0.6542 5.1021 -0.5312 O 0 0 0 0 0 0 -0.7515 8.1127 -0.2593 C 0 0 0 0 0 0 -0.5427 8.3054 2.2268 C 0 0 0 0 0 0 0.0434 9.3664 3.1554 C 0 0 0 0 0 0 0.9220 10.1951 2.2211 C 0 0 0 0 0 0 0.2084 10.1340 0.8632 C 0 0 0 0 0 0 -3.4435 9.0667 0.1105 O 0 0 0 0 0 0 2.4543 -1.9914 -0.3411 H 0 0 0 0 0 0 1.8499 -1.3801 1.2048 H 0 0 0 0 0 0 1.0820 -2.7758 0.4500 H 0 0 0 0 0 0 -0.4294 -2.5013 -1.5121 H 0 0 0 0 0 0 -1.9648 -0.9890 -2.7393 H 0 0 0 0 0 0 -1.8085 1.4542 -2.4498 H 0 0 0 0 0 0 1.4426 0.9101 0.3418 H 0 0 0 0 0 0 0.9837 3.1707 -0.8448 H 0 0 0 0 0 0 -5.0844 4.7947 -0.2220 H 0 0 0 0 0 0 -5.3998 7.2558 0.0520 H 0 0 0 0 0 0 0.1741 7.5383 -0.3245 H 0 0 0 0 0 0 -0.8156 8.7195 -1.1640 H 0 0 0 0 0 0 -1.4748 7.8845 2.6081 H 0 0 0 0 0 0 0.1704 7.4861 2.1129 H 0 0 0 0 0 0 0.5984 8.9388 3.9924 H 0 0 0 0 0 0 -0.7535 9.9872 3.5696 H 0 0 0 0 0 0 1.9088 9.7346 2.1417 H 0 0 0 0 0 0 1.0684 11.2167 2.5766 H 0 0 0 0 0 0 0.9317 10.0308 0.0518 H 0 0 0 0 0 0 -0.3585 11.0486 0.6806 H 0 0 0 0 0 0 -4.3574 9.3272 0.0406 H 0 0 0 0 0 0 -0.7366 8.9933 0.9306 N 0 3 0 0 0 0 -1.6770 9.3833 0.9421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03987870 > 68.7739 > 0.000129064 > 1 > ZINC03987870-3209 $$$$ ZINC03987871 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.9578 -2.4161 1.6919 C 0 0 0 0 0 0 1.6956 -0.9247 1.7477 C 0 0 0 0 0 0 0.4014 -0.4442 2.0268 C 0 0 0 0 0 0 0.1635 0.9414 2.0786 C 0 0 0 0 0 0 1.2157 1.8486 1.8476 C 0 0 0 0 0 0 2.5208 1.3796 1.5703 C 0 0 0 0 0 0 2.7461 -0.0129 1.5178 C 0 0 0 0 0 0 3.6509 2.2828 1.2910 C 0 0 0 0 0 0 3.5916 3.5589 0.8629 C 0 0 0 0 0 0 4.7702 4.4068 0.6278 C 0 0 0 0 0 0 5.9568 4.1351 0.7935 O 0 0 0 0 0 0 4.1922 5.6487 0.1285 C 0 0 0 0 0 0 4.8056 6.8438 -0.2820 C 0 0 0 0 0 0 3.9725 7.8884 -0.7424 C 0 0 0 0 0 0 2.5652 7.7227 -0.7813 C 0 0 0 0 0 0 1.9683 6.5111 -0.3471 C 0 0 0 0 0 0 2.8120 5.4780 0.1022 C 0 0 0 0 0 0 2.4386 4.2356 0.5395 O 0 0 0 0 0 0 0.4606 6.3290 -0.3675 C 0 0 0 0 0 0 0.3443 5.6389 -2.7683 C 0 0 0 0 0 0 -0.7516 5.7030 -3.8295 C 0 0 0 0 0 0 -2.0168 5.9263 -3.0045 C 0 0 0 0 0 0 -1.5498 6.7502 -1.7964 C 0 0 0 0 0 0 1.7728 8.7232 -1.2717 O 0 0 0 0 0 0 1.8495 -2.7811 0.6703 H 0 0 0 0 0 0 2.9673 -2.6472 2.0338 H 0 0 0 0 0 0 1.2581 -2.9608 2.3266 H 0 0 0 0 0 0 -0.4099 -1.1355 2.2079 H 0 0 0 0 0 0 -0.8279 1.3053 2.3058 H 0 0 0 0 0 0 1.0081 2.9041 1.9163 H 0 0 0 0 0 0 3.7352 -0.3902 1.2980 H 0 0 0 0 0 0 4.6311 1.8713 1.4947 H 0 0 0 0 0 0 5.8817 6.9506 -0.2500 H 0 0 0 0 0 0 4.4326 8.8098 -1.0728 H 0 0 0 0 0 0 0.1796 5.3291 -0.0321 H 0 0 0 0 0 0 0.0327 7.0368 0.3444 H 0 0 0 0 0 0 1.3299 5.8814 -3.1695 H 0 0 0 0 0 0 0.3929 4.6290 -2.3552 H 0 0 0 0 0 0 -0.7995 4.8031 -4.4455 H 0 0 0 0 0 0 -0.5833 6.5514 -4.4956 H 0 0 0 0 0 0 -2.4088 4.9646 -2.6676 H 0 0 0 0 0 0 -2.8086 6.4186 -3.5721 H 0 0 0 0 0 0 -2.0532 6.4193 -0.8858 H 0 0 0 0 0 0 -1.7848 7.8072 -1.9333 H 0 0 0 0 0 0 2.2478 9.5426 -1.3755 H 0 0 0 0 0 0 -0.0767 6.5963 -1.7204 N 0 3 0 0 0 0 0.3310 7.4971 -1.9605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03987871 > 62.6405 > 9.48008e-05 > 1 > ZINC03987871-3210 $$$$ ZINC03987872 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.7081 7.4836 3.5270 C 0 0 0 0 0 0 0.4290 7.8895 2.0703 C 0 0 0 0 0 0 -0.9376 5.9835 1.2566 C 0 0 0 0 0 0 -0.7995 4.4976 0.8888 C 0 0 0 0 0 0 0.7061 7.0615 -0.2473 C 0 0 0 0 0 0 2.2015 7.2882 -0.4022 C 0 0 0 0 0 0 2.7569 8.5784 -0.5999 C 0 0 0 0 0 0 4.1576 8.7456 -0.7448 C 0 0 0 0 0 0 5.0264 7.6323 -0.6820 C 0 0 0 0 0 0 4.4539 6.3668 -0.4749 C 0 0 0 0 0 0 3.0806 6.1919 -0.3439 C 0 0 0 0 0 0 2.7431 4.8834 -0.1281 O 0 0 0 0 0 0 3.9174 4.1671 -0.1084 C 0 0 0 0 0 0 4.0069 2.8476 0.1436 C 0 0 0 0 0 0 2.8807 1.9222 0.3408 C 0 0 0 0 0 0 1.6282 2.1191 -0.2838 C 0 0 0 0 0 0 0.5637 1.2280 -0.0471 C 0 0 0 0 0 0 0.7376 0.1383 0.8257 C 0 0 0 0 0 0 1.9796 -0.0645 1.4591 C 0 0 0 0 0 0 3.0450 0.8259 1.2134 C 0 0 0 0 0 0 2.1750 -1.2451 2.3889 C 0 0 0 0 0 0 5.0705 5.0529 -0.3330 C 0 0 0 0 0 0 6.2637 4.7641 -0.3664 O 0 0 0 0 0 0 1.9380 9.6686 -0.6284 O 0 0 0 0 0 0 0.8084 8.3705 4.1549 H 0 0 0 0 0 0 -0.0906 6.8811 3.9599 H 0 0 0 0 0 0 1.6396 6.9228 3.6170 H 0 0 0 0 0 0 1.2344 8.5585 1.7659 H 0 0 0 0 0 0 -0.4871 8.4794 2.0015 H 0 0 0 0 0 0 -1.3215 6.0317 2.2760 H 0 0 0 0 0 0 -1.6934 6.4653 0.6331 H 0 0 0 0 0 0 -1.7479 3.9780 1.0354 H 0 0 0 0 0 0 -0.5165 4.3462 -0.1528 H 0 0 0 0 0 0 -0.0605 3.9929 1.5135 H 0 0 0 0 0 0 0.1304 7.9254 -0.5835 H 0 0 0 0 0 0 0.4413 6.2491 -0.9244 H 0 0 0 0 0 0 4.5838 9.7280 -0.8956 H 0 0 0 0 0 0 6.0978 7.7451 -0.7814 H 0 0 0 0 0 0 4.9913 2.3973 0.1550 H 0 0 0 0 0 0 1.4824 2.9330 -0.9771 H 0 0 0 0 0 0 -0.3845 1.3683 -0.5454 H 0 0 0 0 0 0 -0.0798 -0.5485 0.9969 H 0 0 0 0 0 0 3.9966 0.6632 1.7002 H 0 0 0 0 0 0 2.5566 -2.1022 1.8331 H 0 0 0 0 0 0 2.8862 -1.0066 3.1804 H 0 0 0 0 0 0 1.2347 -1.5344 2.8592 H 0 0 0 0 0 0 2.3778 10.4709 -0.8847 H 0 0 0 0 0 0 0.3547 6.7155 1.1559 N 0 3 0 0 0 0 1.0761 6.0746 1.4575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 48 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 48 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03987872 > 50.8963 > 7.57645e-05 > 1 > ZINC03987872-3211 $$$$ ZINC03987881 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.3899 2.1246 -0.0074 C 0 0 0 0 0 0 -1.0760 2.6383 1.2111 C 0 0 0 0 0 0 -0.6118 3.1134 2.4038 C 0 0 0 0 0 0 -1.7581 3.4413 3.1756 C 0 0 0 0 0 0 -2.8458 3.1459 2.4033 C 0 0 0 0 0 0 -2.4419 2.6562 1.1911 O 0 0 0 0 0 0 -4.2451 3.2644 2.6609 C 0 0 0 0 0 0 -5.2951 2.9397 1.8866 C 0 0 0 0 0 0 -6.7010 3.1417 2.2691 C 0 0 0 0 0 0 -7.1511 3.6072 3.3127 O 0 0 0 0 0 0 -7.4318 2.6846 1.0940 C 0 0 0 0 0 0 -8.8091 2.6588 0.8201 C 0 0 0 0 0 0 -9.2196 2.1838 -0.4466 C 0 0 0 0 0 0 -8.2643 1.7434 -1.3977 C 0 0 0 0 0 0 -6.8808 1.7589 -1.0873 C 0 0 0 0 0 0 -6.4883 2.2491 0.1707 C 0 0 0 0 0 0 -5.2052 2.3980 0.6260 O 0 0 0 0 0 0 -5.8202 1.2755 -2.0622 C 0 0 0 0 0 0 -5.6184 3.4406 -3.2302 C 0 0 0 0 0 0 -4.7171 4.6579 -3.4893 C 0 0 0 0 0 0 -3.4332 4.2401 -4.2108 C 0 0 0 0 0 0 -2.7262 3.1369 -3.4160 C 0 0 0 0 0 0 -3.6543 1.9303 -3.1530 C 0 0 1 0 0 0 -3.9344 1.5017 -4.1179 H 0 0 0 0 0 0 -2.8776 0.8541 -2.3672 C 0 0 0 0 0 0 -8.6762 1.3202 -2.6266 O 0 0 0 0 0 0 -0.5928 1.0630 -0.1475 H 0 0 0 0 0 0 0.6904 2.2463 0.0787 H 0 0 0 0 0 0 -0.7145 2.6637 -0.8959 H 0 0 0 0 0 0 0.4260 3.2093 2.6915 H 0 0 0 0 0 0 -1.7814 3.8422 4.1792 H 0 0 0 0 0 0 -4.4744 3.6892 3.6295 H 0 0 0 0 0 0 -9.5256 3.0036 1.5536 H 0 0 0 0 0 0 -10.2759 2.1699 -0.6781 H 0 0 0 0 0 0 -5.2911 0.4843 -1.5339 H 0 0 0 0 0 0 -6.2593 0.8116 -2.9464 H 0 0 0 0 0 0 -5.9735 3.0292 -4.1773 H 0 0 0 0 0 0 -6.5054 3.7818 -2.6947 H 0 0 0 0 0 0 -4.4711 5.1516 -2.5472 H 0 0 0 0 0 0 -5.2529 5.3978 -4.0871 H 0 0 0 0 0 0 -2.7723 5.1003 -4.3333 H 0 0 0 0 0 0 -3.6659 3.8871 -5.2172 H 0 0 0 0 0 0 -2.3637 3.5470 -2.4715 H 0 0 0 0 0 0 -1.8386 2.8166 -3.9652 H 0 0 0 0 0 0 -3.3673 -0.1196 -2.3989 H 0 0 0 0 0 0 -1.8843 0.6988 -2.7919 H 0 0 0 0 0 0 -2.7446 1.1328 -1.3212 H 0 0 0 0 0 0 -9.6193 1.2450 -2.7114 H 0 0 0 0 0 0 -4.9043 2.3791 -2.4606 N 0 3 2 0 0 0 -4.6090 2.8002 -1.5893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 49 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03987881 > 23_R_49_22_25_24 > 49_S_23_18_19_50 > 44.6537 > 7.9246e-05 > 1 > 23_R_49_22_25_24 > 49_S_23_18_19_50 > 23_R_49_22_25_24 > 49_S_23_18_19_50 > ZINC03987881-3212 $$$$ ZINC03987896 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.3310 -8.8147 2.1124 C 0 0 0 0 0 0 -0.2853 -7.6279 2.8953 C 0 0 0 0 0 0 -0.0499 -6.5943 2.0296 C 0 0 0 0 0 0 0.0477 -7.0724 0.7603 O 0 0 0 0 0 0 -0.1241 -8.4196 0.8225 C 0 0 0 0 0 0 0.0805 -5.1848 2.2455 C 0 0 0 0 0 0 0.0408 -4.1097 1.4298 C 0 0 0 0 0 0 -0.2400 -4.0583 -0.0249 C 0 0 0 0 0 0 -0.5563 -4.9495 -0.8065 O 0 0 0 0 0 0 -0.1162 -2.6391 -0.3337 C 0 0 0 0 0 0 -0.2576 -1.9579 -1.5536 C 0 0 0 0 0 0 -0.0832 -0.5560 -1.5500 C 0 0 0 0 0 0 0.2256 0.1284 -0.3479 C 0 0 0 0 0 0 0.3690 -0.5823 0.8718 C 0 0 0 0 0 0 0.1862 -1.9784 0.8500 C 0 0 0 0 0 0 0.2641 -2.8386 1.9119 O 0 0 0 0 0 0 0.7203 0.1198 2.1743 C 0 0 0 0 0 0 -1.4201 1.3595 2.3617 C 0 0 0 0 0 0 -2.5401 1.8970 3.2748 C 0 0 0 0 0 0 -2.1191 3.1499 4.0622 C 0 0 0 0 0 0 -1.1287 2.8824 5.2034 C 0 0 0 0 0 0 0.1358 2.1167 4.7802 C 0 0 0 0 0 0 -0.1504 0.6418 4.4352 C 0 0 0 0 0 0 0.3667 1.4849 -0.3598 O 0 0 0 0 0 0 -0.4971 -9.8288 2.4473 H 0 0 0 0 0 0 -0.4118 -7.5458 3.9650 H 0 0 0 0 0 0 -0.0723 -8.9360 -0.1260 H 0 0 0 0 0 0 0.3033 -4.9565 3.2762 H 0 0 0 0 0 0 -0.4932 -2.4964 -2.4620 H 0 0 0 0 0 0 -0.1935 -0.0173 -2.4813 H 0 0 0 0 0 0 1.4146 -0.5318 2.7071 H 0 0 0 0 0 0 1.2687 1.0439 1.9835 H 0 0 0 0 0 0 -0.8624 2.1992 1.9425 H 0 0 0 0 0 0 -1.8839 0.8608 1.5091 H 0 0 0 0 0 0 -2.9452 1.1255 3.9312 H 0 0 0 0 0 0 -3.3734 2.1923 2.6341 H 0 0 0 0 0 0 -3.0106 3.6168 4.4859 H 0 0 0 0 0 0 -1.7032 3.8946 3.3808 H 0 0 0 0 0 0 -1.6336 2.3495 6.0113 H 0 0 0 0 0 0 -0.8341 3.8416 5.6337 H 0 0 0 0 0 0 0.8200 2.1359 5.6307 H 0 0 0 0 0 0 0.6622 2.6321 3.9752 H 0 0 0 0 0 0 -0.9676 0.2727 5.0572 H 0 0 0 0 0 0 0.7062 0.0317 4.7270 H 0 0 0 0 0 0 0.3944 1.8559 -1.2345 H 0 0 0 0 0 0 -0.4845 0.3891 3.0041 N 0 3 0 0 0 0 -0.9771 -0.4932 3.0125 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03987896 > 58.7915 > 0.000115634 > 1 > ZINC03987896-3213 $$$$ ZINC03987898 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.0513 7.6506 -9.9554 C 0 0 0 0 0 0 -0.0399 7.4804 -8.8748 C 0 0 0 0 0 0 1.1854 8.0303 -8.6283 C 0 0 0 0 0 0 1.6507 7.4349 -7.4233 C 0 0 0 0 0 0 0.6764 6.5667 -7.0139 C 0 0 0 0 0 0 -0.3576 6.5917 -7.8958 O 0 0 0 0 0 0 0.5972 5.6853 -5.8888 C 0 0 0 0 0 0 -0.1774 4.6194 -5.5956 C 0 0 0 0 0 0 -1.1956 3.9510 -6.4400 C 0 0 0 0 0 0 -1.5530 4.1806 -7.5914 O 0 0 0 0 0 0 -1.6883 2.8831 -5.5785 C 0 0 0 0 0 0 -2.6712 1.9074 -5.8127 C 0 0 0 0 0 0 -2.9459 0.9850 -4.7787 C 0 0 0 0 0 0 -2.2425 1.0516 -3.5503 C 0 0 0 0 0 0 -1.2454 2.0403 -3.3410 C 0 0 0 0 0 0 -0.9886 2.9554 -4.3805 C 0 0 0 0 0 0 -0.0813 3.9802 -4.3797 O 0 0 0 0 0 0 -0.4688 2.1100 -2.0363 C 0 0 0 0 0 0 -0.7168 1.7177 0.3965 C 0 0 0 0 0 0 -1.7368 1.5697 1.5396 C 0 0 0 0 0 0 -2.5608 2.8525 1.7180 C 0 0 0 0 0 0 -3.2165 3.2508 0.3884 C 0 0 0 0 0 0 -2.1704 3.3701 -0.7338 C 0 0 0 0 0 0 -2.5452 0.1742 -2.5459 O 0 0 0 0 0 0 -1.4921 6.6908 -10.2265 H 0 0 0 0 0 0 -1.8547 8.3118 -9.6312 H 0 0 0 0 0 0 -0.5989 8.0784 -10.8500 H 0 0 0 0 0 0 1.6867 8.7650 -9.2422 H 0 0 0 0 0 0 2.5894 7.6200 -6.9220 H 0 0 0 0 0 0 1.2750 5.9758 -5.1011 H 0 0 0 0 0 0 -3.1976 1.8726 -6.7573 H 0 0 0 0 0 0 -3.7070 0.2346 -4.9439 H 0 0 0 0 0 0 0.1842 2.9840 -2.0118 H 0 0 0 0 0 0 0.1771 1.2310 -2.0049 H 0 0 0 0 0 0 -0.1921 0.7701 0.2616 H 0 0 0 0 0 0 0.0377 2.4610 0.6617 H 0 0 0 0 0 0 -2.4034 0.7288 1.3389 H 0 0 0 0 0 0 -1.2209 1.3292 2.4711 H 0 0 0 0 0 0 -1.9201 3.6611 2.0749 H 0 0 0 0 0 0 -3.3235 2.7069 2.4855 H 0 0 0 0 0 0 -3.7462 4.1980 0.5064 H 0 0 0 0 0 0 -3.9742 2.5141 0.1151 H 0 0 0 0 0 0 -1.4961 4.2039 -0.5287 H 0 0 0 0 0 0 -2.6802 3.6050 -1.6698 H 0 0 0 0 0 0 -3.1032 -0.5375 -2.8459 H 0 0 0 0 0 0 -1.3853 2.1127 -0.8711 N 0 3 0 0 0 0 -2.0423 1.3714 -1.1066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03987898 > 44.5472 > 9.65713e-05 > 1 > ZINC03987898-3214 $$$$ ZINC03987899 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.9722 0.2146 6.0460 C 0 0 0 0 0 0 -2.0731 -1.2686 6.1386 C 0 0 0 0 0 0 -2.3137 -2.1318 7.1694 C 0 0 0 0 0 0 -2.2886 -3.4383 6.6091 C 0 0 0 0 0 0 -2.0341 -3.2845 5.2752 C 0 0 0 0 0 0 -1.8976 -1.9589 4.9772 O 0 0 0 0 0 0 -1.8978 -4.2258 4.2106 C 0 0 0 0 0 0 -1.6543 -3.9987 2.9077 C 0 0 0 0 0 0 -1.5244 -5.0475 1.8870 C 0 0 0 0 0 0 -1.6069 -6.2658 2.0238 O 0 0 0 0 0 0 -1.2579 -4.2923 0.6683 C 0 0 0 0 0 0 -1.0325 -4.7259 -0.6486 C 0 0 0 0 0 0 -0.7861 -3.7425 -1.6335 C 0 0 0 0 0 0 -0.7745 -2.3669 -1.2909 C 0 0 0 0 0 0 -1.0204 -1.9534 0.0437 C 0 0 0 0 0 0 -1.2525 -2.9450 1.0142 C 0 0 0 0 0 0 -1.4860 -2.7541 2.3488 O 0 0 0 0 0 0 -1.0355 -0.4827 0.4239 C 0 0 0 0 0 0 0.0738 1.6677 -0.0940 C 0 0 0 0 0 0 1.3301 2.3097 -0.7092 C 0 0 0 0 0 0 2.5944 1.9039 0.0610 C 0 0 0 0 0 0 2.6942 0.3746 0.1481 C 0 0 0 0 0 0 1.4141 -0.2330 0.7483 C 0 0 0 0 0 0 -0.4931 -1.4280 -2.2443 O 0 0 0 0 0 0 -0.9683 0.5161 5.7482 H 0 0 0 0 0 0 -2.6800 0.6054 5.3153 H 0 0 0 0 0 0 -2.1918 0.6792 7.0078 H 0 0 0 0 0 0 -2.4894 -1.8593 8.2006 H 0 0 0 0 0 0 -2.4412 -4.3770 7.1226 H 0 0 0 0 0 0 -2.0077 -5.2580 4.5152 H 0 0 0 0 0 0 -1.0431 -5.7801 -0.8916 H 0 0 0 0 0 0 -0.5991 -4.0634 -2.6493 H 0 0 0 0 0 0 -1.1818 -0.3534 1.4979 H 0 0 0 0 0 0 -1.9006 -0.0360 -0.0689 H 0 0 0 0 0 0 -0.7951 1.9313 -0.6998 H 0 0 0 0 0 0 -0.1032 2.0729 0.9043 H 0 0 0 0 0 0 1.4259 2.0150 -1.7560 H 0 0 0 0 0 0 1.2310 3.3968 -0.7104 H 0 0 0 0 0 0 2.5744 2.3340 1.0641 H 0 0 0 0 0 0 3.4811 2.3121 -0.4279 H 0 0 0 0 0 0 3.5586 0.0942 0.7530 H 0 0 0 0 0 0 2.8741 -0.0409 -0.8451 H 0 0 0 0 0 0 1.3107 0.0694 1.7923 H 0 0 0 0 0 0 1.5043 -1.3206 0.7478 H 0 0 0 0 0 0 -0.5059 -1.7920 -3.1246 H 0 0 0 0 0 0 0.2092 0.1895 -0.0173 N 0 3 0 0 0 0 0.3195 -0.1505 -0.9700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03987899 > 38.8245 > 9.05779e-05 > 1 > ZINC03987899-3215 $$$$ ZINC03987923 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.0854 4.1847 -0.0188 C 0 0 0 0 0 0 2.9346 3.0693 -0.8641 C 0 0 0 0 0 0 1.8789 2.1612 -0.6506 C 0 0 0 0 0 0 0.9640 2.3602 0.4079 C 0 0 0 0 0 0 1.1204 3.4843 1.2455 C 0 0 0 0 0 0 2.1767 4.3923 1.0359 C 0 0 0 0 0 0 -0.1475 1.4296 0.6642 C 0 0 0 0 0 0 -0.1253 0.0820 0.6478 C 0 0 0 0 0 0 1.0617 -0.7402 0.4575 C 0 0 0 0 0 0 1.1025 -2.0830 0.3307 C 0 0 0 0 0 0 -0.0309 -3.0342 0.3139 C 0 0 0 0 0 0 -1.2374 -2.8170 0.3976 O 0 0 0 0 0 0 0.6235 -4.3272 0.1568 C 0 0 0 0 0 0 0.0803 -5.6201 0.0778 C 0 0 0 0 0 0 0.9742 -6.7032 -0.0772 C 0 0 0 0 0 0 2.3719 -6.4783 -0.1454 C 0 0 0 0 0 0 2.8976 -5.1632 -0.0525 C 0 0 0 0 0 0 1.9924 -4.0941 0.0925 C 0 0 0 0 0 0 2.2911 -2.7614 0.1889 O 0 0 0 0 0 0 4.3953 -4.9119 -0.0981 C 0 0 0 0 0 0 4.5778 -4.9778 -2.5926 C 0 0 0 0 0 0 5.7130 -5.3136 -3.5570 C 0 0 0 0 0 0 6.9555 -5.2142 -2.6749 C 0 0 0 0 0 0 6.4761 -5.6441 -1.2813 C 0 0 0 0 0 0 3.2228 -7.5326 -0.3310 O 0 0 0 0 0 0 3.8917 4.8856 -0.1828 H 0 0 0 0 0 0 3.6235 2.9173 -1.6821 H 0 0 0 0 0 0 1.7603 1.3221 -1.3196 H 0 0 0 0 0 0 0.4292 3.6543 2.0588 H 0 0 0 0 0 0 2.2869 5.2505 1.6833 H 0 0 0 0 0 0 -1.0996 1.9054 0.8565 H 0 0 0 0 0 0 -1.0750 -0.4031 0.8222 H 0 0 0 0 0 0 2.0178 -0.2397 0.4627 H 0 0 0 0 0 0 -0.9894 -5.7727 0.1324 H 0 0 0 0 0 0 0.5680 -7.7031 -0.1482 H 0 0 0 0 0 0 4.6167 -3.8435 -0.0785 H 0 0 0 0 0 0 4.8288 -5.3446 0.8050 H 0 0 0 0 0 0 3.6170 -5.3775 -2.9221 H 0 0 0 0 0 0 4.4770 -3.8934 -2.5112 H 0 0 0 0 0 0 5.7497 -4.6453 -4.4193 H 0 0 0 0 0 0 5.6003 -6.3324 -3.9326 H 0 0 0 0 0 0 7.3014 -4.1791 -2.6444 H 0 0 0 0 0 0 7.7836 -5.8222 -3.0438 H 0 0 0 0 0 0 6.9304 -5.0211 -0.5082 H 0 0 0 0 0 0 6.7586 -6.6780 -1.0749 H 0 0 0 0 0 0 2.7879 -8.3721 -0.2124 H 0 0 0 0 0 0 4.9964 -5.5476 -1.2923 N 0 3 0 0 0 0 4.6336 -6.4981 -1.2565 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 47 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03987923 > 72.3025 > 6.89553e-05 > 1 > ZINC03987923-3216 $$$$ ZINC03987924 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.8028 -0.3877 0.4790 C 0 0 0 0 0 0 1.5142 -0.9506 0.4384 C 0 0 0 0 0 0 0.3823 -0.1155 0.3666 C 0 0 0 0 0 0 0.5212 1.2896 0.3344 C 0 0 0 0 0 0 1.8225 1.8448 0.3758 C 0 0 0 0 0 0 2.9554 1.0106 0.4476 C 0 0 0 0 0 0 -0.6970 2.1169 0.2588 C 0 0 0 0 0 0 -0.7518 3.4610 0.2178 C 0 0 0 0 0 0 -2.0099 4.1853 0.1431 C 0 0 0 0 0 0 -2.1699 5.5249 0.0963 C 0 0 0 0 0 0 -1.1232 6.5714 0.1084 C 0 0 0 0 0 0 0.0994 6.4570 0.1533 O 0 0 0 0 0 0 -1.8903 7.8088 0.0412 C 0 0 0 0 0 0 -1.4617 9.1463 0.0227 C 0 0 0 0 0 0 -2.4485 10.1546 -0.0504 C 0 0 0 0 0 0 -3.8231 9.8133 -0.1002 C 0 0 0 0 0 0 -4.2321 8.4544 -0.0698 C 0 0 0 0 0 0 -3.2355 7.4613 -0.0041 C 0 0 0 0 0 0 -3.4161 6.1042 0.0251 O 0 0 0 0 0 0 -5.7038 8.0780 -0.0992 C 0 0 0 0 0 0 -5.9542 8.2656 -2.5819 C 0 0 0 0 0 0 -7.1373 8.5568 -3.5021 C 0 0 0 0 0 0 -8.3447 8.3033 -2.6023 C 0 0 0 0 0 0 -7.8683 8.6938 -1.1961 C 0 0 0 0 0 0 -4.7654 10.7986 -0.2076 O 0 0 0 0 0 0 3.6724 -1.0270 0.5345 H 0 0 0 0 0 0 1.3938 -2.0241 0.4628 H 0 0 0 0 0 0 -0.5988 -0.5668 0.3368 H 0 0 0 0 0 0 1.9790 2.9120 0.3541 H 0 0 0 0 0 0 3.9442 1.4451 0.4792 H 0 0 0 0 0 0 -1.6266 1.5662 0.2353 H 0 0 0 0 0 0 0.1722 4.0161 0.2417 H 0 0 0 0 0 0 -2.9136 3.5944 0.1244 H 0 0 0 0 0 0 -0.4077 9.3878 0.0611 H 0 0 0 0 0 0 -2.1311 11.1883 -0.0742 H 0 0 0 0 0 0 -5.8331 6.9951 -0.1362 H 0 0 0 0 0 0 -6.1497 8.4213 0.8358 H 0 0 0 0 0 0 -5.0388 8.7632 -2.9073 H 0 0 0 0 0 0 -5.7610 7.1909 -2.5651 H 0 0 0 0 0 0 -7.1395 7.9368 -4.4006 H 0 0 0 0 0 0 -7.1197 9.6008 -3.8208 H 0 0 0 0 0 0 -8.6021 7.2425 -2.6248 H 0 0 0 0 0 0 -9.2296 8.8586 -2.9187 H 0 0 0 0 0 0 -8.2490 7.9919 -0.4514 H 0 0 0 0 0 0 -8.2313 9.6866 -0.9245 H 0 0 0 0 0 0 -4.4005 11.6650 -0.0514 H 0 0 0 0 0 0 -6.3864 8.7246 -1.2427 N 0 3 0 0 0 0 -6.1042 9.6993 -1.1602 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 47 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03987924 > 69.276 > 7.99233e-05 > 1 > ZINC03987924-3217 $$$$ ZINC03987926 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.1419 2.0796 0.4008 C 0 0 0 0 0 0 -0.8965 1.1307 0.4214 C 0 0 0 0 0 0 -0.5941 -0.2447 0.4376 C 0 0 0 0 0 0 0.7459 -0.6900 0.4348 C 0 0 0 0 0 0 1.7825 0.2731 0.4113 C 0 0 0 0 0 0 1.4815 1.6495 0.3960 C 0 0 0 0 0 0 1.0059 -2.1409 0.4423 C 0 0 0 0 0 0 2.2051 -2.7415 0.3356 C 0 0 0 0 0 0 2.3583 -4.1827 0.3622 C 0 0 0 0 0 0 3.5447 -4.8021 0.2331 C 0 0 0 0 0 0 3.7363 -6.2601 0.2570 C 0 0 0 0 0 0 2.8933 -7.1439 0.3893 O 0 0 0 0 0 0 5.1748 -6.4057 0.0713 C 0 0 0 0 0 0 5.9744 -7.5584 0.0035 C 0 0 0 0 0 0 7.3630 -7.3873 -0.1932 C 0 0 0 0 0 0 7.9182 -6.0888 -0.3136 C 0 0 0 0 0 0 7.0914 -4.9382 -0.2299 C 0 0 0 0 0 0 5.7085 -5.1251 -0.0412 C 0 0 0 0 0 0 4.7453 -4.1552 0.0525 O 0 0 0 0 0 0 7.6795 -3.5415 -0.3354 C 0 0 0 0 0 0 7.7360 -3.4934 -2.8361 C 0 0 0 0 0 0 8.5864 -2.7390 -3.8555 C 0 0 0 0 0 0 9.1989 -1.6122 -3.0268 C 0 0 0 0 0 0 9.3638 -2.2105 -1.6227 C 0 0 0 0 0 0 9.2581 -5.9396 -0.5427 O 0 0 0 0 0 0 -0.0903 3.1352 0.3902 H 0 0 0 0 0 0 -1.9266 1.4574 0.4253 H 0 0 0 0 0 0 -1.4054 -0.9584 0.4522 H 0 0 0 0 0 0 2.8191 -0.0222 0.4129 H 0 0 0 0 0 0 2.2785 2.3787 0.3830 H 0 0 0 0 0 0 0.1304 -2.7666 0.5504 H 0 0 0 0 0 0 3.0930 -2.1395 0.2264 H 0 0 0 0 0 0 1.4768 -4.7966 0.4974 H 0 0 0 0 0 0 5.5330 -8.5419 0.0960 H 0 0 0 0 0 0 7.9886 -8.2672 -0.2570 H 0 0 0 0 0 0 6.8973 -2.7811 -0.3063 H 0 0 0 0 0 0 8.3115 -3.3835 0.5401 H 0 0 0 0 0 0 7.5494 -4.5277 -3.1307 H 0 0 0 0 0 0 6.7685 -2.9979 -2.7304 H 0 0 0 0 0 0 8.0069 -2.3744 -4.7056 H 0 0 0 0 0 0 9.3729 -3.3881 -4.2453 H 0 0 0 0 0 0 8.5086 -0.7672 -2.9906 H 0 0 0 0 0 0 10.1389 -1.2457 -3.4437 H 0 0 0 0 0 0 9.1130 -1.4733 -0.8574 H 0 0 0 0 0 0 10.3961 -2.5204 -1.4513 H 0 0 0 0 0 0 9.7389 -6.7521 -0.4140 H 0 0 0 0 0 0 8.4915 -3.4084 -1.5660 N 0 3 0 0 0 0 9.1021 -4.2221 -1.5307 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 47 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03987926 > 65.7367 > 9.4803e-05 > 1 > ZINC03987926-3218 $$$$ ZINC03987968 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.1575 1.3798 0.0299 C 0 0 0 0 0 0 7.5296 1.6756 0.2059 C 0 0 0 0 0 0 7.9698 3.0118 0.3201 C 0 0 0 0 0 0 7.0000 4.0322 0.2500 C 0 0 0 0 0 0 5.6446 3.7486 0.0686 C 0 0 0 0 0 0 5.1981 2.4140 -0.0397 C 0 0 0 0 0 0 4.9354 5.0352 0.0464 C 0 0 0 0 0 0 3.6863 5.3250 -0.0810 N 0 0 0 0 0 0 2.7623 4.3508 -0.2849 N 0 0 0 0 0 0 1.4388 4.5532 -0.2961 C 0 0 0 0 0 0 0.9132 5.6455 -0.0928 O 0 0 0 0 0 0 0.6338 3.3460 -0.5632 C 0 0 0 0 0 0 -0.7210 3.1821 -0.6565 C 0 0 0 0 0 0 -0.9477 1.8041 -0.9295 C 0 0 0 0 0 0 0.2869 1.2223 -0.9831 C 0 0 0 0 0 0 1.2639 2.1463 -0.7609 O 0 0 0 0 0 0 5.9969 6.0551 0.2381 C 0 0 0 0 0 0 5.8431 7.2722 0.3296 O 0 0 0 0 0 0 7.1797 5.4265 0.3426 N 0 0 0 0 0 0 8.4622 6.1133 0.4991 C 0 0 0 0 0 0 8.0732 7.4052 2.5973 C 0 0 0 0 0 0 8.5546 7.6299 4.0422 C 0 0 0 0 0 0 10.0291 8.0490 4.0829 C 0 0 0 0 0 0 10.8858 7.0272 3.3259 C 0 0 0 0 0 0 10.3663 6.8291 1.8915 C 0 0 0 0 0 0 5.8403 0.3487 -0.0535 H 0 0 0 0 0 0 8.2451 0.8652 0.2512 H 0 0 0 0 0 0 9.0224 3.2151 0.4498 H 0 0 0 0 0 0 4.1582 2.1566 -0.1688 H 0 0 0 0 0 0 3.0893 3.4147 -0.4605 H 0 0 0 0 0 0 -1.4528 3.9696 -0.5412 H 0 0 0 0 0 0 -1.8955 1.3032 -1.0697 H 0 0 0 0 0 0 0.6286 0.2120 -1.1609 H 0 0 0 0 0 0 9.2139 5.5058 -0.0062 H 0 0 0 0 0 0 8.4351 7.0439 -0.0738 H 0 0 0 0 0 0 8.0554 8.3524 2.0537 H 0 0 0 0 0 0 7.0429 7.0525 2.6410 H 0 0 0 0 0 0 8.4127 6.7217 4.6306 H 0 0 0 0 0 0 7.9408 8.3954 4.5212 H 0 0 0 0 0 0 10.3685 8.1363 5.1169 H 0 0 0 0 0 0 10.1474 9.0394 3.6389 H 0 0 0 0 0 0 10.8899 6.0767 3.8626 H 0 0 0 0 0 0 11.9241 7.3643 3.3029 H 0 0 0 0 0 0 10.9775 6.0731 1.3951 H 0 0 0 0 0 0 10.4898 7.7534 1.3228 H 0 0 0 0 0 0 8.9339 6.4206 1.8783 N 0 3 0 0 0 0 8.8757 5.5587 2.4016 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03987968 > 91.0408 > 9.87058e-05 > 1 > ZINC03987968-3219 $$$$ ZINC03988008 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.7971 1.8281 -1.3216 C 0 0 0 0 0 0 -2.3854 2.4207 -1.2330 C 0 0 0 0 0 0 -1.4375 1.4025 -0.9407 O 0 0 0 0 0 0 -1.1011 1.1100 0.3345 C 0 0 0 0 0 0 -1.6099 1.6817 1.3004 O 0 0 0 0 0 0 -0.1223 0.0139 0.4566 C 0 0 0 0 0 0 0.0265 -0.7666 1.6584 C 0 0 0 0 0 0 1.0196 -1.7059 1.5693 C 0 0 0 0 0 0 1.7944 -1.6831 0.0214 S 0 0 0 0 0 0 0.7559 -0.3867 -0.5408 C 0 0 0 0 0 0 0.9653 0.1197 -1.8050 N 0 0 0 0 0 0 0.7989 -0.5992 -2.8474 C 0 0 0 0 0 0 0.2474 -1.9821 -2.9389 C 0 0 0 0 0 0 1.0344 -3.0474 -3.4701 C 0 0 0 0 0 0 2.3722 -2.8571 -3.9088 C 0 0 0 0 0 0 3.1248 -3.9284 -4.4260 C 0 0 0 0 0 0 2.5583 -5.2113 -4.5145 C 0 0 0 0 0 0 1.2376 -5.4225 -4.0820 C 0 0 0 0 0 0 0.4792 -4.3533 -3.5617 C 0 0 0 0 0 0 -0.8386 -4.5982 -3.1353 C 0 0 0 0 0 0 -1.6146 -3.5519 -2.6148 C 0 0 0 0 0 0 -1.0841 -2.2543 -2.5153 C 0 0 0 0 0 0 -1.9075 -1.2857 -2.0090 O 0 0 0 0 0 0 1.4128 -2.6699 2.6398 C 0 0 0 0 0 0 -0.5856 -1.8691 3.8463 C 0 0 0 0 0 0 -0.7537 -0.6311 2.9413 C 0 0 0 0 0 0 1.0966 -3.2608 5.0179 C 0 0 0 0 0 0 -3.8505 1.0473 -2.0809 H 0 0 0 0 0 0 -4.1060 1.3945 -0.3702 H 0 0 0 0 0 0 -4.5227 2.5979 -1.5852 H 0 0 0 0 0 0 -2.3471 3.2257 -0.4972 H 0 0 0 0 0 0 -2.1181 2.8665 -2.1913 H 0 0 0 0 0 0 1.0851 -0.1700 -3.8111 H 0 0 0 0 0 0 2.8549 -1.8923 -3.8607 H 0 0 0 0 0 0 4.1398 -3.7647 -4.7600 H 0 0 0 0 0 0 3.1348 -6.0324 -4.9168 H 0 0 0 0 0 0 0.8094 -6.4120 -4.1565 H 0 0 0 0 0 0 -1.2648 -5.5882 -3.2119 H 0 0 0 0 0 0 -2.6299 -3.7444 -2.2989 H 0 0 0 0 0 0 -1.4936 -0.4332 -1.9324 H 0 0 0 0 0 0 1.0547 -3.6656 2.3711 H 0 0 0 0 0 0 2.5005 -2.7308 2.7065 H 0 0 0 0 0 0 -1.1552 -2.7062 3.4368 H 0 0 0 0 0 0 -1.0057 -1.6559 4.8308 H 0 0 0 0 0 0 -0.4323 0.2668 3.4720 H 0 0 0 0 0 0 -1.8165 -0.4918 2.7352 H 0 0 0 0 0 0 2.1624 -3.4784 5.1055 H 0 0 0 0 0 0 0.7567 -2.8925 5.9873 H 0 0 0 0 0 0 0.5762 -4.1979 4.8112 H 0 0 0 0 0 0 0.8469 -2.2611 3.9535 N 0 3 1 0 0 0 1.3457 -1.4202 4.2123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 50 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03988008 > 50_R_24_25_27_51 > 66.9525 > 9.52065e-05 > 1 > 50_R_24_25_27_51 > 50_R_24_25_27_51 > ZINC03988008-3220 $$$$ ZINC03988297 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -2.3518 -1.3069 -1.1222 C 0 0 0 0 0 0 -1.9959 -0.0251 -0.6227 O 0 0 0 0 0 0 -0.6935 0.1720 -0.2132 C 0 0 0 0 0 0 0.3361 -0.7951 -0.3235 C 0 0 0 0 0 0 1.6438 -0.4944 0.1060 C 0 0 0 0 0 0 1.9391 0.7677 0.6546 C 0 0 0 0 0 0 0.9257 1.7341 0.7821 C 0 0 0 0 0 0 -0.3873 1.4343 0.3348 C 0 0 0 0 0 0 -1.3949 2.3646 0.4297 O 0 0 0 0 0 0 -0.9500 3.7008 0.5971 C 0 0 2 0 0 0 -0.5022 4.0480 -0.3357 H 0 0 0 0 0 0 0.1063 3.7395 1.7180 C 0 0 0 0 0 0 1.2323 2.9624 1.3254 O 0 0 0 0 0 0 -2.2236 4.5045 0.9043 C 0 0 0 0 0 0 -3.2244 4.6972 -1.3947 C 0 0 2 0 0 0 -2.1963 4.7480 -1.7550 H 0 0 0 0 0 0 -3.8169 6.1098 -1.2694 C 0 0 0 0 0 0 -4.7985 6.0057 -0.0934 C 0 0 0 0 0 0 -4.6705 4.5493 0.3842 C 0 0 1 0 0 0 -4.8053 4.4850 1.4655 H 0 0 0 0 0 0 -5.6807 3.6003 -0.2935 C 0 0 0 0 0 0 -5.4478 3.3602 -1.8215 C 0 0 0 0 0 0 -4.0280 3.7766 -2.3412 C 0 0 0 0 0 0 -6.5725 3.9831 -2.6576 C 0 0 0 0 0 0 -7.5695 3.1921 -3.2687 C 0 0 0 0 0 0 -8.5771 3.8313 -4.0119 C 0 0 0 0 0 0 -8.5500 5.2305 -4.1156 C 0 0 0 0 0 0 -7.5255 5.9342 -3.4658 C 0 0 0 0 0 0 -6.5592 5.3251 -2.7487 N 0 0 0 0 0 0 -5.4558 1.9544 -1.9634 O 0 0 0 0 0 0 -3.4129 -1.3145 -1.3717 H 0 0 0 0 0 0 -1.7987 -1.5490 -2.0308 H 0 0 0 0 0 0 -2.1832 -2.0870 -0.3783 H 0 0 0 0 0 0 0.1519 -1.7746 -0.7387 H 0 0 0 0 0 0 2.4246 -1.2367 0.0156 H 0 0 0 0 0 0 2.9437 0.9909 0.9856 H 0 0 0 0 0 0 -0.2972 3.3521 2.6549 H 0 0 0 0 0 0 0.4336 4.7628 1.9039 H 0 0 0 0 0 0 -2.5417 4.2600 1.9191 H 0 0 0 0 0 0 -2.0239 5.5769 0.8891 H 0 0 0 0 0 0 -3.0339 6.8311 -1.0304 H 0 0 0 0 0 0 -4.2845 6.4575 -2.1910 H 0 0 0 0 0 0 -5.8207 6.2687 -0.3693 H 0 0 0 0 0 0 -4.5004 6.6950 0.6982 H 0 0 0 0 0 0 -5.6329 2.6518 0.2460 H 0 0 0 0 0 0 -6.6997 3.9515 -0.1192 H 0 0 0 0 0 0 -3.4098 2.8902 -2.5015 H 0 0 0 0 0 0 -4.1023 4.2294 -3.3318 H 0 0 0 0 0 0 -7.6087 2.1179 -3.1637 H 0 0 0 0 0 0 -9.3602 3.2593 -4.4887 H 0 0 0 0 0 0 -9.3072 5.7585 -4.6778 H 0 0 0 0 0 0 -7.4788 7.0119 -3.5200 H 0 0 0 0 0 0 -5.7418 1.7666 -2.8489 H 0 0 0 0 0 0 -3.3189 4.1321 -0.0339 N 0 3 0 0 0 0 -3.2877 3.1170 -0.0934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 15 54 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 54 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 30 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03988297 > 10_S_9_12_14_11 > 15_R_54_23_17_16 > 19_S_54_21_18_20 > 26.2386 > 0.000101713 > 1 > 10_S_9_12_14_11 > 15_R_54_23_17_16 > 19_S_54_21_18_20 > 10_S_9_12_14_11 > 15_R_54_23_17_16 > 19_S_54_21_18_20 > ZINC03988297-3221 $$$$ ZINC03988488 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.5689 -1.3033 1.3988 C 0 0 0 0 0 0 2.6575 -2.3581 1.5880 C 0 0 0 0 0 0 1.2783 -2.1711 1.3490 C 0 0 0 0 0 0 0.8158 -0.9059 0.8963 C 0 0 0 0 0 0 1.7460 0.1490 0.6841 C 0 0 0 0 0 0 3.1122 -0.0515 0.9512 C 0 0 0 0 0 0 1.3464 1.3815 0.2206 O 0 0 0 0 0 0 0.0545 1.4045 -0.3706 C 0 0 0 0 0 0 -0.9260 0.6465 0.5344 C 0 0 0 0 0 0 -0.5263 -0.7173 0.6280 O 0 0 0 0 0 0 0.4302 -3.2100 1.5532 N 0 0 0 0 0 0 -0.8271 -3.0756 2.2835 C 0 0 0 0 0 0 -2.0227 -3.4780 1.4036 C 0 0 0 0 0 0 -0.5373 -4.9187 0.0625 C 0 0 0 0 0 0 0.6584 -4.5155 0.9435 C 0 0 0 0 0 0 -2.9737 -5.3070 0.0104 C 0 0 0 0 0 0 -4.1952 -5.6729 0.8678 C 0 0 0 0 0 0 -5.5028 -6.3922 -0.1559 S 0 0 0 0 0 0 -6.8543 -6.7766 0.9288 C 0 0 0 0 0 0 -8.0608 -7.3470 0.4694 C 0 0 0 0 0 0 -9.0641 -7.6097 1.4201 C 0 0 0 0 0 0 -8.8205 -7.2952 2.7700 C 0 0 0 0 0 0 -7.5834 -6.7297 3.1203 C 0 0 0 0 0 0 -6.6107 -6.4713 2.2213 N 0 0 0 0 0 0 -8.2952 -7.6660 -0.9308 C 0 0 0 0 0 0 -8.4821 -7.9198 -2.0431 N 0 0 0 0 0 0 4.6207 -1.4526 1.5974 H 0 0 0 0 0 0 3.0290 -3.3085 1.9421 H 0 0 0 0 0 0 3.8125 0.7578 0.7994 H 0 0 0 0 0 0 0.0925 0.9593 -1.3658 H 0 0 0 0 0 0 -0.2603 2.4413 -0.4910 H 0 0 0 0 0 0 -1.9346 0.6936 0.1236 H 0 0 0 0 0 0 -0.9606 1.0942 1.5289 H 0 0 0 0 0 0 -0.7799 -3.7093 3.1708 H 0 0 0 0 0 0 -0.9557 -2.0585 2.6589 H 0 0 0 0 0 0 -2.1560 -2.7473 0.6037 H 0 0 0 0 0 0 -2.9278 -3.4454 2.0099 H 0 0 0 0 0 0 -0.5823 -4.2657 -0.8118 H 0 0 0 0 0 0 -0.3817 -5.9327 -0.3098 H 0 0 0 0 0 0 1.5662 -4.5036 0.3363 H 0 0 0 0 0 0 0.8261 -5.2518 1.7315 H 0 0 0 0 0 0 -3.2436 -4.5598 -0.7386 H 0 0 0 0 0 0 -2.6784 -6.1999 -0.5442 H 0 0 0 0 0 0 -3.9288 -6.3984 1.6380 H 0 0 0 0 0 0 -4.6114 -4.7996 1.3707 H 0 0 0 0 0 0 -10.0080 -8.0459 1.1241 H 0 0 0 0 0 0 -9.5708 -7.4847 3.5253 H 0 0 0 0 0 0 -7.3675 -6.4777 4.1481 H 0 0 0 0 0 0 -1.8186 -4.8300 0.8143 N 0 3 0 0 0 0 -1.7099 -5.4612 1.5947 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 49 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 25 26 3 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03988488 > 26.4534 > 6.28437e-05 > 1 > ZINC03988488-3222 $$$$ ZINC03988541 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -7.7528 0.6734 9.9245 C 0 0 0 0 0 0 -7.6896 1.8776 9.2059 C 0 0 0 0 0 0 -7.2182 1.8860 7.8799 C 0 0 0 0 0 0 -6.7943 0.6916 7.2384 C 0 0 0 0 0 0 -6.8707 -0.5206 7.9821 C 0 0 0 0 0 0 -7.3457 -0.5219 9.3102 C 0 0 0 0 0 0 -6.4594 -1.8505 7.3794 C 0 0 0 0 0 0 -5.6078 -1.6659 6.1273 C 0 0 0 0 0 0 -6.2175 -0.5867 5.2242 C 0 0 1 0 0 0 -7.2395 -0.8911 4.9874 H 0 0 0 0 0 0 -6.3350 0.6960 5.9471 N 0 0 0 0 0 0 -6.2165 1.9679 5.2110 C 0 0 0 0 0 0 -5.4329 1.9040 3.8934 C 0 0 0 0 0 0 -5.4340 -0.5149 3.8988 C 0 0 0 0 0 0 -5.3754 0.6903 1.7138 C 0 0 0 0 0 0 -3.8447 0.6889 1.5126 C 0 0 0 0 0 0 -3.4541 0.6827 0.0223 C 0 0 0 0 0 0 -1.9989 0.6784 -0.1634 N 0 0 0 0 0 0 -1.2491 1.8032 -0.2752 C 0 0 0 0 0 0 -1.6355 2.9686 -0.1991 O 0 0 0 0 0 0 0.1527 1.3575 -0.4637 C 0 0 0 0 0 0 1.3301 2.1040 -0.6351 C 0 0 0 0 0 0 2.5335 1.3733 -0.7882 C 0 0 0 0 0 0 2.5317 -0.0475 -0.7656 C 0 0 0 0 0 0 1.3265 -0.7699 -0.5893 C 0 0 0 0 0 0 0.1510 -0.0153 -0.4419 C 0 0 0 0 0 0 -1.2519 -0.4511 -0.2391 C 0 0 0 0 0 0 -1.6415 -1.6124 -0.1250 O 0 0 0 0 0 0 -8.1153 0.6657 10.9432 H 0 0 0 0 0 0 -8.0061 2.7988 9.6739 H 0 0 0 0 0 0 -7.2061 2.8427 7.3836 H 0 0 0 0 0 0 -7.4013 -1.4463 9.8676 H 0 0 0 0 0 0 -7.3683 -2.4016 7.1355 H 0 0 0 0 0 0 -5.9178 -2.4432 8.1180 H 0 0 0 0 0 0 -5.5096 -2.6194 5.6063 H 0 0 0 0 0 0 -4.6009 -1.3662 6.4235 H 0 0 0 0 0 0 -5.7290 2.7143 5.8412 H 0 0 0 0 0 0 -7.2252 2.3378 5.0169 H 0 0 0 0 0 0 -4.3623 1.8982 4.1066 H 0 0 0 0 0 0 -5.6309 2.8045 3.3093 H 0 0 0 0 0 0 -5.6329 -1.4130 3.3110 H 0 0 0 0 0 0 -4.3611 -0.5054 4.1005 H 0 0 0 0 0 0 -5.8076 1.5602 1.2153 H 0 0 0 0 0 0 -5.8088 -0.1807 1.2185 H 0 0 0 0 0 0 -3.4009 -0.1849 1.9921 H 0 0 0 0 0 0 -3.4000 1.5658 1.9857 H 0 0 0 0 0 0 -3.8799 1.5520 -0.4838 H 0 0 0 0 0 0 -3.8825 -0.1891 -0.4772 H 0 0 0 0 0 0 1.3147 3.1852 -0.6510 H 0 0 0 0 0 0 3.4663 1.9027 -0.9257 H 0 0 0 0 0 0 3.4632 -0.5833 -0.8860 H 0 0 0 0 0 0 1.3084 -1.8510 -0.5707 H 0 0 0 0 0 0 -5.8060 0.6933 3.1376 N 0 3 2 0 0 0 -6.8171 0.6930 3.1358 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 53 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03988541 > 9_R_11_14_8_10 > 53_R_14_13_15_54 > 80.5335 > 7.88261e-05 > 1 > 9_R_11_14_8_10 > 53_R_14_13_15_54 > 9_R_11_14_8_10 > 53_R_14_13_15_54 > ZINC03988541-3223 $$$$ ZINC03988610 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.5455 0.3953 -1.4031 C 0 0 0 0 0 0 0.3475 1.8874 -1.2457 C 0 0 0 0 0 0 1.4353 2.7710 -1.3572 C 0 0 0 0 0 0 1.2071 4.1513 -1.1999 C 0 0 0 0 0 0 -0.0998 4.5992 -0.9355 C 0 0 0 0 0 0 -1.1196 3.6284 -0.8416 C 0 0 0 0 0 0 -0.9116 2.3012 -0.9905 N 0 0 0 0 0 0 -2.8120 4.0481 -0.5114 S 0 0 0 0 0 0 -3.7424 2.4971 -0.4894 C 0 0 0 0 0 0 -5.2288 2.7630 -0.2061 C 0 0 0 0 0 0 -6.2377 0.7830 -1.3252 C 0 0 0 0 0 0 -6.9738 -0.5457 -1.0844 C 0 0 0 0 0 0 -8.1907 -0.3498 -0.3003 N 0 0 0 0 0 0 -8.0439 0.4319 0.9252 C 0 0 0 0 0 0 -7.3059 1.7547 0.6642 C 0 0 0 0 0 0 -9.3334 -1.0276 -0.5756 C 0 0 0 0 0 0 -9.2474 -2.4062 -0.8819 C 0 0 0 0 0 0 -10.3995 -3.1636 -1.1646 C 0 0 0 0 0 0 -11.6621 -2.5490 -1.1485 C 0 0 0 0 0 0 -11.7556 -1.1803 -0.8538 C 0 0 0 0 0 0 -10.6055 -0.3840 -0.5641 C 0 0 0 0 0 0 -11.0625 0.9647 -0.3364 C 0 0 0 0 0 0 -12.4273 0.9592 -0.4657 C 0 0 0 0 0 0 -12.8373 -0.3266 -0.7735 N 0 0 0 0 0 0 -13.8037 -0.5840 -0.9234 H 0 0 0 0 0 0 -0.3527 6.0223 -0.7696 C 0 0 0 0 0 0 -0.5529 7.1535 -0.6377 N 0 0 0 0 0 0 0.8174 -0.0503 -0.4462 H 0 0 0 0 0 0 -0.3642 -0.0864 -1.7622 H 0 0 0 0 0 0 1.3417 0.1848 -2.1177 H 0 0 0 0 0 0 2.4326 2.4043 -1.5593 H 0 0 0 0 0 0 2.0269 4.8514 -1.2813 H 0 0 0 0 0 0 -3.5951 2.0090 -1.4531 H 0 0 0 0 0 0 -3.3075 1.8512 0.2748 H 0 0 0 0 0 0 -5.2910 3.3453 0.7153 H 0 0 0 0 0 0 -5.6606 3.3885 -0.9901 H 0 0 0 0 0 0 -6.8206 1.4025 -2.0100 H 0 0 0 0 0 0 -5.2912 0.5725 -1.8232 H 0 0 0 0 0 0 -6.3281 -1.2548 -0.5632 H 0 0 0 0 0 0 -7.2170 -1.0002 -2.0476 H 0 0 0 0 0 0 -7.4927 -0.1707 1.6493 H 0 0 0 0 0 0 -9.0123 0.6275 1.3885 H 0 0 0 0 0 0 -7.1274 2.2567 1.6167 H 0 0 0 0 0 0 -7.9384 2.4187 0.0717 H 0 0 0 0 0 0 -8.2941 -2.9137 -0.8846 H 0 0 0 0 0 0 -10.3144 -4.2184 -1.3883 H 0 0 0 0 0 0 -12.5500 -3.1264 -1.3631 H 0 0 0 0 0 0 -10.4417 1.8160 -0.1098 H 0 0 0 0 0 0 -13.1406 1.7685 -0.3682 H 0 0 0 0 0 0 -6.0238 1.5177 -0.0493 N 0 3 0 0 0 0 -5.5001 0.8958 0.5494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 26 27 3 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03988610 > 22.3657 > 8.41773e-05 > 1 > ZINC03988610-3224 $$$$ ZINC03988611 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 11.2410 7.1545 1.1934 C 0 0 0 0 0 0 11.2786 8.5584 1.1979 C 0 0 0 0 0 0 10.1055 9.2773 0.9226 C 0 0 0 0 0 0 8.8660 8.6289 0.6327 C 0 0 0 0 0 0 7.8789 9.6601 0.4273 C 0 0 0 0 0 0 8.5148 10.8662 0.5698 C 0 0 0 0 0 0 9.8469 10.6319 0.8642 N 0 0 0 0 0 0 10.5226 11.3681 1.0200 H 0 0 0 0 0 0 8.8497 7.2033 0.6229 C 0 0 0 0 0 0 10.0352 6.4863 0.9097 C 0 0 0 0 0 0 7.7189 6.5067 0.3455 N 0 0 0 0 0 0 6.9495 6.7550 -0.8712 C 0 0 0 0 0 0 5.4372 6.7058 -0.6007 C 0 0 0 0 0 0 5.8207 5.2796 1.3646 C 0 0 0 0 0 0 7.3375 5.3243 1.1139 C 0 0 0 0 0 0 3.5904 5.3143 0.2611 C 0 0 0 0 0 0 3.1429 3.8685 0.5266 C 0 0 0 0 0 0 1.3371 3.7540 0.5594 S 0 0 0 0 0 0 0.9337 2.0536 0.8707 C 0 0 0 0 0 0 -0.3964 1.5929 0.9725 C 0 0 0 0 0 0 -0.5972 0.2228 1.2214 C 0 0 0 0 0 0 0.5254 -0.6153 1.3555 C 0 0 0 0 0 0 1.8072 -0.0536 1.2358 C 0 0 0 0 0 0 2.0172 1.2579 0.9973 N 0 0 0 0 0 0 -1.5455 2.4743 0.8306 C 0 0 0 0 0 0 -2.4590 3.1739 0.7179 N 0 0 0 0 0 0 12.1390 6.5889 1.4020 H 0 0 0 0 0 0 12.2022 9.0762 1.4132 H 0 0 0 0 0 0 6.8356 9.5056 0.2060 H 0 0 0 0 0 0 8.1255 11.8739 0.4900 H 0 0 0 0 0 0 10.0454 5.4065 0.8963 H 0 0 0 0 0 0 7.2253 5.9991 -1.6086 H 0 0 0 0 0 0 7.2191 7.7115 -1.3220 H 0 0 0 0 0 0 4.9030 6.7933 -1.5484 H 0 0 0 0 0 0 5.1436 7.5641 0.0070 H 0 0 0 0 0 0 5.5444 6.0716 2.0637 H 0 0 0 0 0 0 5.5751 4.3349 1.8498 H 0 0 0 0 0 0 7.6656 4.4327 0.5766 H 0 0 0 0 0 0 7.8596 5.3157 2.0735 H 0 0 0 0 0 0 3.0963 5.6512 -0.6523 H 0 0 0 0 0 0 3.2398 5.9745 1.0570 H 0 0 0 0 0 0 3.5155 3.4997 1.4825 H 0 0 0 0 0 0 3.5118 3.1965 -0.2498 H 0 0 0 0 0 0 -1.5949 -0.1845 1.3091 H 0 0 0 0 0 0 0.4053 -1.6727 1.5470 H 0 0 0 0 0 0 2.6875 -0.6716 1.3337 H 0 0 0 0 0 0 5.0611 5.4480 0.0964 N 0 3 0 0 0 0 5.3681 4.7059 -0.5157 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 47 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 25 26 3 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03988611 > 23.6981 > 9.37529e-05 > 1 > ZINC03988611-3225 $$$$ ZINC03988613 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.0806 1.9894 1.1345 C 0 0 0 0 0 0 1.9505 1.2076 0.8444 C 0 0 0 0 0 0 0.8233 1.8163 0.2720 C 0 0 0 0 0 0 0.7840 3.2116 -0.0320 C 0 0 0 0 0 0 -0.5197 3.4960 -0.5790 C 0 0 0 0 0 0 -1.2126 2.3136 -0.6152 C 0 0 0 0 0 0 -0.4042 1.3115 -0.1068 N 0 0 0 0 0 0 -0.6954 0.3466 -0.0242 H 0 0 0 0 0 0 1.9441 3.9870 0.2604 C 0 0 0 0 0 0 3.0732 3.3669 0.8453 C 0 0 0 0 0 0 1.9973 5.3161 -0.0070 N 0 0 0 0 0 0 1.7000 5.8387 -1.3385 C 0 0 0 0 0 0 0.8904 7.1435 -1.2658 C 0 0 0 0 0 0 1.7618 7.5712 0.9928 C 0 0 0 0 0 0 2.5750 6.2672 0.9394 C 0 0 0 0 0 0 0.8719 9.4514 -0.3350 C 0 0 0 0 0 0 1.0660 10.2587 -1.6267 C 0 0 0 0 0 0 0.3472 11.9116 -1.4589 S 0 0 0 0 0 0 0.6984 12.6369 -3.0495 C 0 0 0 0 0 0 1.3560 11.8846 -3.9215 N 0 0 0 0 0 0 1.6085 12.4563 -5.1121 C 0 0 0 0 0 0 1.2011 13.7613 -5.4058 C 0 0 0 0 0 0 0.5152 14.4456 -4.3958 C 0 0 0 0 0 0 0.2656 13.8718 -3.2099 N 0 0 0 0 0 0 3.9564 1.5318 1.5742 H 0 0 0 0 0 0 1.9518 0.1494 1.0630 H 0 0 0 0 0 0 -0.8786 4.4614 -0.8960 H 0 0 0 0 0 0 -2.2188 2.1047 -0.9574 H 0 0 0 0 0 0 3.9652 3.9352 1.0640 H 0 0 0 0 0 0 2.6459 6.0109 -1.8551 H 0 0 0 0 0 0 1.1698 5.1015 -1.9435 H 0 0 0 0 0 0 -0.1159 6.9305 -0.8998 H 0 0 0 0 0 0 0.7793 7.5411 -2.2746 H 0 0 0 0 0 0 0.7953 7.3800 1.4638 H 0 0 0 0 0 0 2.2832 8.2907 1.6266 H 0 0 0 0 0 0 2.6127 5.8272 1.9386 H 0 0 0 0 0 0 3.6085 6.4688 0.6521 H 0 0 0 0 0 0 -0.1910 9.3233 -0.1205 H 0 0 0 0 0 0 1.2786 10.0417 0.4886 H 0 0 0 0 0 0 2.1262 10.3690 -1.8597 H 0 0 0 0 0 0 0.5895 9.7735 -2.4788 H 0 0 0 0 0 0 2.1431 11.8623 -5.8386 H 0 0 0 0 0 0 1.4039 14.2211 -6.3626 H 0 0 0 0 0 0 0.1655 15.4573 -4.5397 H 0 0 0 0 0 0 1.5502 8.1297 -0.3683 N 0 3 0 0 0 0 2.4776 8.2727 -0.7412 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 45 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03988613 > -61.5218 > 0.000103498 > 1 > ZINC03988613-3226 $$$$ ZINC03988692 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.4057 -1.0281 0.5847 C 0 0 0 0 0 0 1.1127 0.1983 0.4519 O 0 0 0 0 0 0 0.4233 1.3079 -0.0030 C 0 0 0 0 0 0 -0.9364 1.2598 -0.4056 C 0 0 0 0 0 0 -1.5831 2.4070 -0.9011 C 0 0 0 0 0 0 -0.8818 3.6196 -1.0063 C 0 0 0 0 0 0 0.4653 3.6841 -0.6095 C 0 0 0 0 0 0 1.1224 2.5430 -0.0997 C 0 0 0 0 0 0 2.4201 2.6550 0.2757 N 0 0 0 0 0 0 2.9140 2.1658 1.5597 C 0 0 0 0 0 0 4.0409 1.1371 1.3648 C 0 0 0 0 0 0 4.5568 2.1281 -0.8316 C 0 0 0 0 0 0 3.4364 3.1643 -0.6373 C 0 0 0 0 0 0 6.2590 0.7505 0.3050 C 0 0 0 0 0 0 7.1429 0.6294 1.5614 C 0 0 0 0 0 0 8.2653 -0.2487 1.2999 N 0 0 0 0 0 0 8.2319 -1.6259 1.4560 C 0 0 0 0 0 0 9.4481 -2.1285 1.0917 C 0 0 0 0 0 0 10.2625 -1.0348 0.6925 C 0 0 0 0 0 0 9.5316 0.1110 0.8499 C 0 0 0 0 0 0 9.9932 1.5105 0.5816 C 0 0 0 0 0 0 11.5316 1.5727 0.4994 C 0 0 0 0 0 0 12.1587 0.3911 -0.2784 C 0 0 0 0 0 0 11.6589 -0.9794 0.1988 C 0 0 0 0 0 0 12.3772 -1.9720 0.1272 O 0 0 0 0 0 0 1.0771 -1.7909 0.9787 H 0 0 0 0 0 0 -0.4292 -0.9358 1.2810 H 0 0 0 0 0 0 0.0364 -1.3832 -0.3785 H 0 0 0 0 0 0 -1.5137 0.3496 -0.3535 H 0 0 0 0 0 0 -2.6198 2.3550 -1.2042 H 0 0 0 0 0 0 -1.3790 4.5009 -1.3864 H 0 0 0 0 0 0 0.9844 4.6282 -0.6836 H 0 0 0 0 0 0 3.2733 3.0183 2.1385 H 0 0 0 0 0 0 2.1032 1.7328 2.1492 H 0 0 0 0 0 0 3.6350 0.2203 0.9334 H 0 0 0 0 0 0 4.4403 0.8698 2.3429 H 0 0 0 0 0 0 4.1664 1.2685 -1.3808 H 0 0 0 0 0 0 5.3440 2.5647 -1.4487 H 0 0 0 0 0 0 2.9942 3.4060 -1.6064 H 0 0 0 0 0 0 3.8351 4.0994 -0.2400 H 0 0 0 0 0 0 5.9014 -0.2342 -0.0032 H 0 0 0 0 0 0 6.8907 1.1082 -0.5105 H 0 0 0 0 0 0 7.5154 1.6018 1.8826 H 0 0 0 0 0 0 6.5910 0.2144 2.4052 H 0 0 0 0 0 0 7.3514 -2.1415 1.8142 H 0 0 0 0 0 0 9.7345 -3.1716 1.1028 H 0 0 0 0 0 0 9.5672 1.8545 -0.3614 H 0 0 0 0 0 0 9.6506 2.1953 1.3572 H 0 0 0 0 0 0 11.9334 1.5484 1.5138 H 0 0 0 0 0 0 11.8520 2.5237 0.0733 H 0 0 0 0 0 0 13.2450 0.4156 -0.1908 H 0 0 0 0 0 0 11.9264 0.4760 -1.3394 H 0 0 0 0 0 0 5.1070 1.6750 0.4750 N 0 3 0 0 0 0 5.4451 2.5148 0.9212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 53 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03988692 > 69.1908 > 8.47522e-05 > 1 > ZINC03988692-3227 $$$$ ZINC03988747 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.9270 2.8875 0.0504 C 0 0 0 0 0 0 3.4568 2.6006 0.0883 C 0 0 0 0 0 0 2.8098 1.3891 0.0253 C 0 0 0 0 0 0 1.4082 1.6750 0.1029 C 0 0 0 0 0 0 0.2466 0.8715 0.0927 C 0 0 0 0 0 0 -1.0356 1.4531 0.1254 C 0 0 0 0 0 0 -1.1896 2.8516 0.1921 C 0 0 0 0 0 0 -0.0436 3.6728 0.2362 C 0 0 0 0 0 0 1.2379 3.0870 0.1882 C 0 0 0 0 0 0 2.5169 3.6266 0.1994 N 0 0 0 0 0 0 2.8272 5.0438 0.2969 C 0 0 0 0 0 0 -2.4751 0.3857 0.0621 S 0 0 0 0 0 0 -3.4319 0.9955 -0.8725 O 0 0 0 0 0 0 -1.9813 -0.9844 -0.1646 O 0 0 0 0 0 0 -3.1502 0.4796 1.7197 C 0 0 0 0 0 0 -2.6745 -0.3939 2.7183 C 0 0 0 0 0 0 -3.1859 -0.2997 4.0287 C 0 0 0 0 0 0 -4.1644 0.6683 4.3344 C 0 0 0 0 0 0 -4.6346 1.5429 3.3336 C 0 0 0 0 0 0 -4.1255 1.4510 2.0224 C 0 0 0 0 0 0 3.4072 0.0214 -0.1177 C 0 0 0 0 0 0 3.2231 -0.5116 -1.5527 C 0 0 0 0 0 0 2.9217 -2.9342 -1.1119 C 0 0 0 0 0 0 4.0161 -2.1844 -3.1749 C 0 0 0 0 0 0 5.1454 3.7425 -0.5904 H 0 0 0 0 0 0 5.3009 3.1147 1.0493 H 0 0 0 0 0 0 5.4963 2.0440 -0.3365 H 0 0 0 0 0 0 0.3260 -0.2022 0.0375 H 0 0 0 0 0 0 -2.1818 3.2833 0.2018 H 0 0 0 0 0 0 -0.1525 4.7460 0.2884 H 0 0 0 0 0 0 3.0793 5.4347 -0.6892 H 0 0 0 0 0 0 1.9746 5.5986 0.6882 H 0 0 0 0 0 0 3.6687 5.2009 0.9722 H 0 0 0 0 0 0 -1.9276 -1.1342 2.4721 H 0 0 0 0 0 0 -2.8324 -0.9701 4.7993 H 0 0 0 0 0 0 -4.5590 0.7383 5.3388 H 0 0 0 0 0 0 -5.3879 2.2811 3.5712 H 0 0 0 0 0 0 -4.4830 2.1139 1.2471 H 0 0 0 0 0 0 4.4638 0.0350 0.1506 H 0 0 0 0 0 0 2.9286 -0.6388 0.6055 H 0 0 0 0 0 0 2.1695 -0.4896 -1.8395 H 0 0 0 0 0 0 3.7327 0.1771 -2.2300 H 0 0 0 0 0 0 1.9142 -2.9439 -1.5325 H 0 0 0 0 0 0 3.3553 -3.9241 -1.2640 H 0 0 0 0 0 0 2.8337 -2.7900 -0.0349 H 0 0 0 0 0 0 4.7075 -1.4620 -3.6122 H 0 0 0 0 0 0 4.4628 -3.1729 -3.2955 H 0 0 0 0 0 0 3.0917 -2.1600 -3.7554 H 0 0 0 0 0 0 3.7610 -1.8846 -1.7445 N 0 3 0 0 0 0 4.6636 -1.9099 -1.2883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 49 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 49 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03988747 > 51.6247 > 0.000104492 > 1 > ZINC03988747-3228 $$$$ ZINC03988833 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.6694 -2.2609 1.5541 C 0 0 0 0 0 0 0.8986 -0.8840 0.9644 C 0 0 0 0 0 0 -0.1794 0.0078 0.8056 C 0 0 0 0 0 0 0.0333 1.2851 0.2525 C 0 0 0 0 0 0 1.3264 1.6911 -0.1508 C 0 0 0 0 0 0 2.4021 0.7876 0.0132 C 0 0 0 0 0 0 2.1900 -0.4905 0.5645 C 0 0 0 0 0 0 1.5309 2.9238 -0.6806 N 0 0 0 0 0 0 0.6177 3.5054 -1.6647 C 0 0 0 0 0 0 0.3482 4.9911 -1.3794 C 0 0 0 0 0 0 2.4997 5.1559 -0.1916 C 0 0 0 0 0 0 2.7714 3.6655 -0.4582 C 0 0 0 0 0 0 1.4547 7.2041 -1.0891 C 0 0 0 0 0 0 0.8773 7.8483 -2.3168 C 0 0 0 0 0 0 -0.4474 8.1398 -2.5282 C 0 0 0 0 0 0 -0.5244 8.8301 -3.7784 C 0 0 0 0 0 0 -1.5319 9.4286 -4.5646 C 0 0 0 0 0 0 -1.1900 10.0302 -5.7160 N 0 0 0 0 0 0 0.0870 10.0714 -6.0974 C 0 0 0 0 0 0 1.1340 9.5515 -5.4568 N 0 0 0 0 0 0 0.7812 8.9302 -4.3101 C 0 0 0 0 0 0 1.6318 8.2675 -3.4246 N 0 0 0 0 0 0 3.0829 8.1552 -3.6141 C 0 0 0 0 0 0 3.5780 6.9849 -4.5180 C 0 0 0 0 0 0 3.0375 7.0983 -5.9557 C 0 0 0 0 0 0 5.1153 7.0484 -4.5777 C 0 0 0 0 0 0 3.1699 5.6072 -3.9712 C 0 0 0 0 0 0 0.3704 10.7422 -7.3477 C 0 0 0 0 0 0 0.6104 11.2730 -8.3495 N 0 0 0 0 0 0 0.4411 -2.9768 0.7640 H 0 0 0 0 0 0 1.5542 -2.6105 2.0872 H 0 0 0 0 0 0 -0.1629 -2.2518 2.2587 H 0 0 0 0 0 0 -1.1744 -0.2848 1.1100 H 0 0 0 0 0 0 -0.8136 1.9474 0.1635 H 0 0 0 0 0 0 3.4024 1.0484 -0.2973 H 0 0 0 0 0 0 3.0231 -1.1704 0.6743 H 0 0 0 0 0 0 1.0664 3.3889 -2.6530 H 0 0 0 0 0 0 -0.3269 2.9619 -1.7135 H 0 0 0 0 0 0 -0.2421 5.0911 -0.4665 H 0 0 0 0 0 0 -0.2558 5.3948 -2.1927 H 0 0 0 0 0 0 2.0259 5.2712 0.7854 H 0 0 0 0 0 0 3.4504 5.6899 -0.1458 H 0 0 0 0 0 0 3.3163 3.2533 0.3939 H 0 0 0 0 0 0 3.4187 3.5384 -1.3278 H 0 0 0 0 0 0 0.8095 7.4031 -0.2312 H 0 0 0 0 0 0 2.4075 7.6723 -0.8414 H 0 0 0 0 0 0 -1.2916 7.9540 -1.8760 H 0 0 0 0 0 0 -2.5735 9.4313 -4.2773 H 0 0 0 0 0 0 3.4222 9.0987 -4.0484 H 0 0 0 0 0 0 3.5742 8.1145 -2.6442 H 0 0 0 0 0 0 3.2751 8.0682 -6.3960 H 0 0 0 0 0 0 3.4727 6.3407 -6.6091 H 0 0 0 0 0 0 1.9564 6.9702 -6.0034 H 0 0 0 0 0 0 5.5679 6.9528 -3.5902 H 0 0 0 0 0 0 5.5277 6.2542 -5.2021 H 0 0 0 0 0 0 5.4574 7.9946 -5.0008 H 0 0 0 0 0 0 2.0867 5.4978 -3.9256 H 0 0 0 0 0 0 3.5327 4.8130 -4.6272 H 0 0 0 0 0 0 3.6122 5.4225 -2.9940 H 0 0 0 0 0 0 1.6244 5.7408 -1.2388 N 0 3 0 0 0 0 2.1117 5.6095 -2.1139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 60 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 60 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 60 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 3 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03988833 > -7.82155 > 6.27105e-05 > 1 > ZINC03988833-3229 $$$$ ZINC03988914 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.2761 -3.0733 -0.0456 C 0 0 0 0 0 0 3.6712 -3.3108 0.0285 C 0 0 0 0 0 0 4.5762 -2.2380 0.1908 C 0 0 0 0 0 0 4.0367 -0.9440 0.2776 C 0 0 0 0 0 0 2.6730 -0.7003 0.2120 C 0 0 0 0 0 0 1.7604 -1.7596 0.0445 C 0 0 0 0 0 0 2.4978 0.7468 0.3385 C 0 0 0 0 0 0 1.3850 1.5069 0.3496 C 0 0 0 0 0 0 0.0719 1.0568 0.2736 N 0 0 0 0 0 0 -1.0327 1.7781 -0.0058 C 0 0 0 0 0 0 -0.9786 3.1240 -0.4338 C 0 0 0 0 0 0 -2.1610 3.8351 -0.7145 C 0 0 0 0 0 0 -3.4248 3.2111 -0.5752 C 0 0 0 0 0 0 -3.4723 1.8667 -0.1585 C 0 0 0 0 0 0 -2.2900 1.1553 0.1217 C 0 0 0 0 0 0 -4.6297 3.8321 -0.8239 O 0 0 0 0 0 0 -4.6157 5.1980 -1.2018 C 0 0 0 0 0 0 -6.0744 5.6386 -1.3748 C 0 0 0 0 0 0 -6.2042 7.1189 -1.7779 C 0 0 0 0 0 0 -8.3515 7.0580 -3.0375 C 0 0 0 0 0 0 -9.8356 7.4643 -3.0024 C 0 0 0 0 0 0 -9.9923 8.9861 -2.8852 C 0 0 0 0 0 0 -9.2043 9.5064 -1.6761 C 0 0 0 0 0 0 -7.7328 9.0601 -1.7389 C 0 0 0 0 0 0 3.8456 1.3054 0.4631 C 0 0 0 0 0 0 4.1776 2.4833 0.5766 O 0 0 0 0 0 0 4.7022 0.2751 0.4285 N 0 0 0 0 0 0 1.5998 -3.9063 -0.1746 H 0 0 0 0 0 0 4.0474 -4.3214 -0.0429 H 0 0 0 0 0 0 5.6412 -2.4120 0.2438 H 0 0 0 0 0 0 0.6986 -1.5858 -0.0213 H 0 0 0 0 0 0 1.4866 2.5762 0.4715 H 0 0 0 0 0 0 -0.0710 0.0689 0.4189 H 0 0 0 0 0 0 -0.0344 3.6299 -0.5642 H 0 0 0 0 0 0 -2.0610 4.8588 -1.0380 H 0 0 0 0 0 0 -4.4267 1.3733 -0.0495 H 0 0 0 0 0 0 -2.3607 0.1267 0.4435 H 0 0 0 0 0 0 -4.1290 5.7991 -0.4315 H 0 0 0 0 0 0 -4.0694 5.3265 -2.1380 H 0 0 0 0 0 0 -6.5337 4.9887 -2.1199 H 0 0 0 0 0 0 -6.6031 5.4576 -0.4376 H 0 0 0 0 0 0 -5.6704 7.7131 -1.0335 H 0 0 0 0 0 0 -5.7022 7.3031 -2.7299 H 0 0 0 0 0 0 -7.8860 7.4332 -3.9513 H 0 0 0 0 0 0 -8.2915 5.9704 -3.0833 H 0 0 0 0 0 0 -10.3397 6.9754 -2.1666 H 0 0 0 0 0 0 -10.3394 7.1112 -3.9043 H 0 0 0 0 0 0 -11.0472 9.2512 -2.7912 H 0 0 0 0 0 0 -9.6373 9.4689 -3.7977 H 0 0 0 0 0 0 -9.6666 9.1515 -0.7531 H 0 0 0 0 0 0 -9.2617 10.5962 -1.6407 H 0 0 0 0 0 0 -7.2189 9.4119 -0.8422 H 0 0 0 0 0 0 -7.2361 9.5323 -2.5892 H 0 0 0 0 0 0 5.7028 0.3665 0.4947 H 0 0 0 0 0 0 -7.6187 7.5788 -1.8479 N 0 3 0 0 0 0 -8.0850 7.2059 -1.0318 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 27 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03988914 > 72.6307 > 9.47121e-05 > 1 > ZINC03988914-3230 $$$$ ZINC03989036 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -9.4697 5.8306 -0.8405 C 0 0 0 0 0 0 -8.7694 4.9470 0.2046 C 0 0 0 0 0 0 -6.5754 4.3038 1.1315 C 0 0 0 0 0 0 -5.0630 4.2475 0.8683 C 0 0 0 0 0 0 -4.7146 3.5161 -0.3524 N 0 0 0 0 0 0 -5.5268 3.8216 -1.5335 C 0 0 0 0 0 0 -7.0334 3.8937 -1.2318 C 0 0 0 0 0 0 -3.3897 3.1092 -0.5281 C 0 0 0 0 0 0 -2.4097 3.6964 0.0891 N 0 0 0 0 0 0 -1.0952 3.2275 -0.0001 C 0 0 0 0 0 0 -0.7254 1.9492 0.4801 C 0 0 0 0 0 0 0.6111 1.5147 0.3900 C 0 0 0 0 0 0 1.5911 2.3594 -0.1648 C 0 0 0 0 0 0 1.2342 3.6419 -0.6225 C 0 0 0 0 0 0 -0.1027 4.0759 -0.5337 C 0 0 0 0 0 0 -3.2028 1.9616 -1.4846 C 0 0 0 0 0 0 -2.3096 2.0529 -2.5751 C 0 0 0 0 0 0 -2.1653 0.9782 -3.4746 C 0 0 0 0 0 0 -2.9198 -0.2070 -3.3049 C 0 0 0 0 0 0 -3.8180 -0.2922 -2.2173 C 0 0 0 0 0 0 -3.9590 0.7810 -1.3159 C 0 0 0 0 0 0 -2.7899 -1.3676 -4.2350 C 0 0 0 0 0 0 -3.4669 -2.3918 -4.1350 O 0 0 0 0 0 0 -1.8663 -1.1760 -5.1925 O 0 0 0 0 0 0 -1.6253 -2.2035 -6.1387 C 0 0 0 0 0 0 -9.4950 5.3726 -1.8295 H 0 0 0 0 0 0 -10.5079 6.0061 -0.5532 H 0 0 0 0 0 0 -8.9949 6.8086 -0.9308 H 0 0 0 0 0 0 -9.2634 3.9756 0.2739 H 0 0 0 0 0 0 -8.8993 5.4234 1.1784 H 0 0 0 0 0 0 -6.9339 3.3140 1.4219 H 0 0 0 0 0 0 -6.7638 4.9654 1.9790 H 0 0 0 0 0 0 -4.5675 3.7859 1.7260 H 0 0 0 0 0 0 -4.6548 5.2574 0.7937 H 0 0 0 0 0 0 -5.1814 4.7728 -1.9428 H 0 0 0 0 0 0 -5.3642 3.0837 -2.3214 H 0 0 0 0 0 0 -7.4131 2.8891 -1.0342 H 0 0 0 0 0 0 -7.5504 4.2505 -2.1229 H 0 0 0 0 0 0 -1.4642 1.2922 0.9148 H 0 0 0 0 0 0 0.8858 0.5340 0.7503 H 0 0 0 0 0 0 2.6173 2.0270 -0.2311 H 0 0 0 0 0 0 1.9881 4.2950 -1.0377 H 0 0 0 0 0 0 -0.3633 5.0649 -0.8810 H 0 0 0 0 0 0 -1.7202 2.9473 -2.7207 H 0 0 0 0 0 0 -1.4638 1.0752 -4.2915 H 0 0 0 0 0 0 -4.3962 -1.1939 -2.0660 H 0 0 0 0 0 0 -4.6408 0.6838 -0.4840 H 0 0 0 0 0 0 -1.2898 -3.1162 -5.6442 H 0 0 0 0 0 0 -2.5284 -2.4283 -6.7077 H 0 0 0 0 0 0 -0.8505 -1.8909 -6.8385 H 0 0 0 0 0 0 -7.3173 4.7694 -0.0659 N 0 3 0 0 0 0 -6.9454 5.6839 -0.2848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 51 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03989036 > 59.4482 > 8.82459e-05 > 1 > ZINC03989036-3231 $$$$ ZINC03989037 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -9.8416 3.8049 8.4153 C 0 0 0 0 0 0 -9.4442 2.3856 7.9784 C 0 0 0 0 0 0 -7.7169 1.0619 6.8159 C 0 0 0 0 0 0 -6.5545 1.1109 5.8128 C 0 0 0 0 0 0 -6.9310 1.6780 4.5152 N 0 0 0 0 0 0 -7.7497 2.8930 4.5621 C 0 0 0 0 0 0 -8.8888 2.8198 5.5932 C 0 0 0 0 0 0 -6.0682 1.4878 3.4330 C 0 0 0 0 0 0 -4.8093 1.2199 3.6042 N 0 0 0 0 0 0 -3.9650 0.9404 2.5249 C 0 0 0 0 0 0 -4.1375 -0.2127 1.7274 C 0 0 0 0 0 0 -3.2606 -0.4683 0.6573 C 0 0 0 0 0 0 -2.1986 0.4148 0.3835 C 0 0 0 0 0 0 -1.9993 1.5636 1.1883 C 0 0 0 0 0 0 -2.8848 1.8067 2.2573 C 0 0 0 0 0 0 -0.9868 2.4785 0.9990 O 0 0 0 0 0 0 -0.0573 2.2417 -0.0486 C 0 0 0 0 0 0 -6.7113 1.6270 2.0789 C 0 0 0 0 0 0 -6.1966 2.5157 1.1090 C 0 0 0 0 0 0 -6.8257 2.6508 -0.1442 C 0 0 0 0 0 0 -7.9893 1.9047 -0.4481 C 0 0 0 0 0 0 -8.5063 1.0226 0.5273 C 0 0 0 0 0 0 -7.8748 0.8850 1.7788 C 0 0 0 0 0 0 -8.6802 2.0187 -1.7667 C 0 0 0 0 0 0 -9.7175 1.4132 -2.0398 O 0 0 0 0 0 0 -8.0583 2.8522 -2.6182 O 0 0 0 0 0 0 -8.5966 3.0469 -3.9149 C 0 0 0 0 0 0 -10.5433 3.7614 9.2502 H 0 0 0 0 0 0 -8.9804 4.3831 8.7533 H 0 0 0 0 0 0 -10.3373 4.3657 7.6227 H 0 0 0 0 0 0 -10.3231 1.8300 7.6447 H 0 0 0 0 0 0 -9.0714 1.8619 8.8611 H 0 0 0 0 0 0 -8.4370 0.3017 6.5059 H 0 0 0 0 0 0 -7.3328 0.7501 7.7890 H 0 0 0 0 0 0 -6.1616 0.1012 5.6708 H 0 0 0 0 0 0 -5.7298 1.6992 6.2201 H 0 0 0 0 0 0 -7.0920 3.7337 4.7908 H 0 0 0 0 0 0 -8.1804 3.1118 3.5831 H 0 0 0 0 0 0 -9.6561 2.1282 5.2392 H 0 0 0 0 0 0 -9.3619 3.7998 5.6594 H 0 0 0 0 0 0 -4.9444 -0.9025 1.9270 H 0 0 0 0 0 0 -3.4009 -1.3465 0.0440 H 0 0 0 0 0 0 -1.5478 0.1852 -0.4463 H 0 0 0 0 0 0 -2.7288 2.6790 2.8744 H 0 0 0 0 0 0 0.4735 1.2995 0.0942 H 0 0 0 0 0 0 0.6855 3.0394 -0.0580 H 0 0 0 0 0 0 -0.5475 2.2370 -1.0231 H 0 0 0 0 0 0 -5.3072 3.0934 1.3189 H 0 0 0 0 0 0 -6.3993 3.3306 -0.8687 H 0 0 0 0 0 0 -9.3898 0.4374 0.3098 H 0 0 0 0 0 0 -8.2816 0.1925 2.5010 H 0 0 0 0 0 0 -9.6058 3.4572 -3.8598 H 0 0 0 0 0 0 -7.9749 3.7451 -4.4751 H 0 0 0 0 0 0 -8.6335 2.1060 -4.4657 H 0 0 0 0 0 0 -8.3962 2.3763 6.9225 N 0 3 0 0 0 0 -7.6843 3.0346 7.2094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 55 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03989037 > 62.7112 > 6.55107e-05 > 1 > ZINC03989037-3232 $$$$ ZINC03989050 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.6552 5.1596 8.7061 C 0 0 0 0 0 0 -3.2641 5.3741 8.7477 C 0 0 0 0 0 0 -2.4593 4.9943 7.6555 C 0 0 0 0 0 0 -3.0404 4.3930 6.5188 C 0 0 0 0 0 0 -4.4365 4.1877 6.4788 C 0 0 0 0 0 0 -5.2415 4.5673 7.5709 C 0 0 0 0 0 0 -2.1668 4.0058 5.3387 C 0 0 0 0 0 0 -2.7394 2.9594 4.5632 O 0 0 0 0 0 0 -2.0466 2.5024 3.4641 C 0 0 0 0 0 0 -2.6223 1.4321 2.7518 C 0 0 0 0 0 0 -1.9889 0.8974 1.6138 C 0 0 0 0 0 0 -0.7617 1.4312 1.1717 C 0 0 0 0 0 0 -0.1784 2.5044 1.8754 C 0 0 0 0 0 0 -0.8135 3.0371 3.0145 C 0 0 0 0 0 0 -0.0829 0.8654 -0.0600 C 0 0 0 0 0 0 -0.6591 1.7746 -1.5253 S 0 0 0 0 0 0 0.2524 0.8707 -2.8038 C 0 0 0 0 0 0 0.9446 -0.0947 -2.4981 O 0 0 0 0 0 0 0.0812 1.3238 -4.1187 N 0 0 0 0 0 0 -0.8988 2.3296 -4.5512 C 0 0 0 0 0 0 -2.0415 1.6286 -5.3130 C 0 0 0 0 0 0 -0.4425 -0.1557 -6.0034 C 0 0 0 0 0 0 0.6718 0.5781 -5.2341 C 0 0 0 0 0 0 -5.2726 5.4502 9.5441 H 0 0 0 0 0 0 -2.8146 5.8305 9.6179 H 0 0 0 0 0 0 -1.3932 5.1646 7.6945 H 0 0 0 0 0 0 -4.8933 3.7359 5.6101 H 0 0 0 0 0 0 -6.3090 4.4039 7.5375 H 0 0 0 0 0 0 -1.1906 3.6937 5.7138 H 0 0 0 0 0 0 -2.0254 4.8953 4.7231 H 0 0 0 0 0 0 -3.5614 1.0175 3.0888 H 0 0 0 0 0 0 -2.4511 0.0763 1.0859 H 0 0 0 0 0 0 0.7600 2.9259 1.5451 H 0 0 0 0 0 0 -0.3336 3.8573 3.5260 H 0 0 0 0 0 0 -0.3157 -0.1957 -0.1587 H 0 0 0 0 0 0 1.0007 0.9527 0.0322 H 0 0 0 0 0 0 -1.3069 2.9443 -3.7503 H 0 0 0 0 0 0 -0.3903 3.0395 -5.2056 H 0 0 0 0 0 0 -2.7365 2.3664 -5.7176 H 0 0 0 0 0 0 -2.6148 1.0084 -4.6205 H 0 0 0 0 0 0 -0.0318 -0.6540 -6.8832 H 0 0 0 0 0 0 -0.8660 -0.9393 -5.3713 H 0 0 0 0 0 0 1.1992 1.2761 -5.8861 H 0 0 0 0 0 0 1.4299 -0.1362 -4.9043 H 0 0 0 0 0 0 -1.5240 0.7755 -6.4137 N 0 3 0 0 0 0 -1.1626 1.3785 -7.1407 H 0 0 0 0 0 0 -2.2884 0.2406 -6.8063 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 45 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03989050 > 42.7955 > 7.0276e-05 > 1 > ZINC03989050-3233 $$$$ ZINC03989613 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.9425 5.3788 -1.3251 C 0 0 0 0 0 0 -3.8718 6.0287 -0.4370 C 0 0 2 0 0 0 -3.5793 5.3114 0.3304 H 0 0 0 0 0 0 -4.3706 7.2910 0.2765 C 0 0 0 0 0 0 -3.1017 8.1126 0.4755 C 0 0 0 0 0 0 -2.2985 7.8252 -0.7936 C 0 0 0 0 0 0 -1.5667 5.4686 -1.2917 C 0 0 0 0 0 0 -0.8130 5.2234 0.0363 C 0 0 0 0 0 0 0.2683 4.2097 -0.1180 C 0 0 0 0 0 0 1.6315 4.2928 0.0313 C 0 0 0 0 0 0 2.1381 2.9760 -0.2415 C 0 0 0 0 0 0 3.3994 2.3403 -0.2705 C 0 0 0 0 0 0 3.5311 0.9666 -0.5898 C 0 0 0 0 0 0 2.3698 0.2152 -0.8909 C 0 0 0 0 0 0 1.0972 0.8179 -0.8733 C 0 0 0 0 0 0 1.0084 2.1777 -0.5487 C 0 0 0 0 0 0 -0.1328 2.9512 -0.4748 O 0 0 0 0 0 0 4.8588 0.3260 -0.6020 C 0 0 0 0 0 0 5.9695 0.9699 -1.1887 C 0 0 0 0 0 0 7.2356 0.3555 -1.1996 C 0 0 0 0 0 0 7.4096 -0.9157 -0.6213 C 0 0 0 0 0 0 6.3127 -1.5814 -0.0263 C 0 0 0 0 0 0 5.0485 -0.9490 -0.0249 C 0 0 0 0 0 0 6.4476 -2.9289 0.5972 C 0 0 0 0 0 0 5.5057 -3.5377 1.1021 O 0 0 0 0 0 0 7.8278 -3.5768 0.6038 C 0 0 0 0 0 0 -4.5720 4.4713 -1.8043 H 0 0 0 0 0 0 -5.8134 5.0928 -0.7326 H 0 0 0 0 0 0 -5.2923 6.0530 -2.1083 H 0 0 0 0 0 0 -4.8820 7.0714 1.2157 H 0 0 0 0 0 0 -5.0698 7.8439 -0.3543 H 0 0 0 0 0 0 -2.5603 7.7560 1.3539 H 0 0 0 0 0 0 -3.3023 9.1758 0.6200 H 0 0 0 0 0 0 -1.2263 7.9662 -0.6492 H 0 0 0 0 0 0 -2.6016 8.5198 -1.5793 H 0 0 0 0 0 0 -0.8536 5.8055 -2.0460 H 0 0 0 0 0 0 -1.9673 4.5235 -1.6632 H 0 0 0 0 0 0 -1.4888 4.8761 0.8172 H 0 0 0 0 0 0 -0.3720 6.1462 0.4121 H 0 0 0 0 0 0 2.2300 5.1477 0.3109 H 0 0 0 0 0 0 4.2819 2.9112 -0.0257 H 0 0 0 0 0 0 2.4593 -0.8337 -1.1413 H 0 0 0 0 0 0 0.2109 0.2457 -1.0990 H 0 0 0 0 0 0 5.8507 1.9406 -1.6468 H 0 0 0 0 0 0 8.0752 0.8597 -1.6564 H 0 0 0 0 0 0 8.3923 -1.3634 -0.6460 H 0 0 0 0 0 0 4.2086 -1.4492 0.4374 H 0 0 0 0 0 0 8.5398 -2.9490 1.1385 H 0 0 0 0 0 0 7.7838 -4.5457 1.1009 H 0 0 0 0 0 0 8.1804 -3.7300 -0.4156 H 0 0 0 0 0 0 -2.6810 6.4552 -1.2213 N 0 3 1 0 0 0 -3.0057 6.5585 -2.1737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 51 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03989613 > 2_R_51_4_1_3 > 51_S_2_7_6_52 > 57.5079 > 5.82543e-05 > 1 > 2_R_51_4_1_3 > 51_S_2_7_6_52 > 2_R_51_4_1_3 > 51_S_2_7_6_52 > ZINC03989613-3234 $$$$ ZINC03989695 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.0729 4.1448 -1.2299 C 0 0 0 0 0 0 -5.0169 3.2759 0.0276 C 0 0 0 0 0 0 -3.6695 2.8726 0.2343 O 0 0 0 0 0 0 -3.3984 2.0125 1.2802 C 0 0 0 0 0 0 -4.3564 1.6031 2.2404 C 0 0 0 0 0 0 -3.9962 0.7184 3.2745 C 0 0 0 0 0 0 -2.6802 0.2295 3.3594 C 0 0 0 0 0 0 -1.7186 0.6311 2.4141 C 0 0 0 0 0 0 -2.0744 1.5308 1.3817 C 0 0 0 0 0 0 -1.1709 1.9658 0.3810 N 0 0 0 0 0 0 0.2026 2.0115 0.4308 C 0 0 0 0 0 0 0.9432 1.6880 1.3661 O 0 0 0 0 0 0 0.6584 2.5830 -0.6887 O 0 0 0 0 0 0 2.0558 2.6564 -0.9561 C 0 0 0 0 0 0 2.7549 3.7957 -0.1650 C 0 0 0 0 0 0 2.7898 4.6383 2.1869 C 0 0 0 0 0 0 2.7951 4.2046 3.6699 C 0 0 0 0 0 0 3.9259 3.3331 4.0168 N 0 0 0 0 0 0 4.1505 2.2289 3.0737 C 0 0 0 0 0 0 4.1410 2.6786 1.5960 C 0 0 0 0 0 0 4.4902 3.3498 5.2555 C 0 0 0 0 0 0 4.7044 4.5399 5.9932 C 0 0 0 0 0 0 5.2937 4.4785 7.2751 C 0 0 0 0 0 0 5.6590 3.2274 7.8054 C 0 0 0 0 0 0 5.4295 2.0681 7.0442 C 0 0 0 0 0 0 -4.4484 5.0317 -1.1239 H 0 0 0 0 0 0 -4.7299 3.5917 -2.1045 H 0 0 0 0 0 0 -6.0927 4.4772 -1.4267 H 0 0 0 0 0 0 -5.6624 2.4052 -0.1010 H 0 0 0 0 0 0 -5.3799 3.8473 0.8834 H 0 0 0 0 0 0 -5.3786 1.9487 2.2050 H 0 0 0 0 0 0 -4.7376 0.4051 3.9966 H 0 0 0 0 0 0 -2.4161 -0.4654 4.1440 H 0 0 0 0 0 0 -0.7249 0.2180 2.4875 H 0 0 0 0 0 0 -1.6053 2.3771 -0.4352 H 0 0 0 0 0 0 2.5330 1.6914 -0.7778 H 0 0 0 0 0 0 2.1616 2.8528 -2.0237 H 0 0 0 0 0 0 3.7277 4.0138 -0.6096 H 0 0 0 0 0 0 2.1620 4.7038 -0.2909 H 0 0 0 0 0 0 3.6012 5.3440 1.9967 H 0 0 0 0 0 0 1.8587 5.1681 1.9747 H 0 0 0 0 0 0 1.8763 3.6577 3.8917 H 0 0 0 0 0 0 2.7621 5.0928 4.3006 H 0 0 0 0 0 0 3.3802 1.4725 3.2381 H 0 0 0 0 0 0 5.1074 1.7457 3.2808 H 0 0 0 0 0 0 4.1943 1.7986 0.9523 H 0 0 0 0 0 0 5.0311 3.2746 1.3830 H 0 0 0 0 0 0 4.4505 5.5150 5.6033 H 0 0 0 0 0 0 5.4679 5.3801 7.8481 H 0 0 0 0 0 0 6.1109 3.1577 8.7893 H 0 0 0 0 0 0 5.6785 1.0692 7.3889 H 0 0 0 0 0 0 2.9257 3.4703 1.2818 N 0 3 0 0 0 0 2.1345 2.8531 1.4928 H 0 0 0 0 0 0 4.8646 2.1744 5.8172 N 0 3 0 0 0 0 4.7046 1.2961 5.3203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 54 2 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03989695 > 80.8429 > 9.71679e-05 > 1 > ZINC03989695-3235 $$$$ ZINC03989700 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.8059 3.0444 -0.8716 C 0 0 0 0 0 0 -3.4856 2.6599 -0.5097 O 0 0 0 0 0 0 -3.3188 1.9170 0.6422 C 0 0 0 0 0 0 -4.3639 1.6189 1.5512 C 0 0 0 0 0 0 -4.1097 0.8503 2.7028 C 0 0 0 0 0 0 -2.8136 0.3673 2.9577 C 0 0 0 0 0 0 -1.7662 0.6591 2.0646 C 0 0 0 0 0 0 -2.0159 1.4428 0.9133 C 0 0 0 0 0 0 -1.0206 1.7614 -0.0433 N 0 0 0 0 0 0 0.3441 1.8004 0.1227 C 0 0 0 0 0 0 0.9945 1.5764 1.1497 O 0 0 0 0 0 0 0.9060 2.2395 -1.0082 O 0 0 0 0 0 0 2.3225 2.2678 -1.1586 C 0 0 0 0 0 0 2.9743 3.4801 -0.4389 C 0 0 0 0 0 0 2.8289 4.5780 1.8005 C 0 0 0 0 0 0 2.7005 4.3122 3.3171 C 0 0 0 0 0 0 3.7792 3.4711 3.8533 N 0 0 0 0 0 0 4.0576 2.2659 3.0602 C 0 0 0 0 0 0 4.1819 2.5482 1.5466 C 0 0 0 0 0 0 4.2389 3.6193 5.1261 C 0 0 0 0 0 0 4.4165 4.8818 5.7433 C 0 0 0 0 0 0 4.8958 4.9569 7.0696 C 0 0 0 0 0 0 5.1888 3.7686 7.7638 C 0 0 0 0 0 0 4.9985 2.5343 7.1186 C 0 0 0 0 0 0 -4.7806 3.5687 -1.8269 H 0 0 0 0 0 0 -5.4573 2.1772 -0.9907 H 0 0 0 0 0 0 -5.2398 3.7234 -0.1363 H 0 0 0 0 0 0 -5.3739 1.9635 1.3871 H 0 0 0 0 0 0 -4.9166 0.6209 3.3852 H 0 0 0 0 0 0 -2.6301 -0.2392 3.8333 H 0 0 0 0 0 0 -0.7892 0.2517 2.2714 H 0 0 0 0 0 0 -1.3740 2.0832 -0.9353 H 0 0 0 0 0 0 2.7629 1.3234 -0.8348 H 0 0 0 0 0 0 2.5235 2.3435 -2.2279 H 0 0 0 0 0 0 3.9856 3.6376 -0.8187 H 0 0 0 0 0 0 2.4125 4.3749 -0.7143 H 0 0 0 0 0 0 3.6685 5.2482 1.6042 H 0 0 0 0 0 0 1.9306 5.0924 1.4523 H 0 0 0 0 0 0 1.7547 3.8046 3.5181 H 0 0 0 0 0 0 2.6339 5.2654 3.8412 H 0 0 0 0 0 0 3.2598 1.5423 3.2401 H 0 0 0 0 0 0 4.9830 1.7967 3.4004 H 0 0 0 0 0 0 4.2699 1.6014 1.0107 H 0 0 0 0 0 0 5.0996 3.1057 1.3467 H 0 0 0 0 0 0 4.2169 5.8101 5.2281 H 0 0 0 0 0 0 5.0412 5.9148 7.5523 H 0 0 0 0 0 0 5.5559 3.8039 8.7842 H 0 0 0 0 0 0 5.1965 1.5773 7.5913 H 0 0 0 0 0 0 3.0149 3.3150 1.0441 N 0 3 0 0 0 0 2.1954 2.7349 1.2522 H 0 0 0 0 0 0 4.5399 2.5097 5.8438 N 0 3 0 0 0 0 4.4030 1.5833 5.4352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 51 2 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03989700 > 83.0922 > 8.12472e-05 > 1 > ZINC03989700-3236 $$$$ ZINC03989764 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -2.1361 -1.3755 -1.0052 C 0 0 0 0 0 0 -1.8457 -0.0799 -0.4982 O 0 0 0 0 0 0 -0.5480 0.1898 -0.1153 C 0 0 0 0 0 0 0.5243 -0.7313 -0.2104 C 0 0 0 0 0 0 1.8222 -0.3562 0.1897 C 0 0 0 0 0 0 2.0654 0.9356 0.6931 C 0 0 0 0 0 0 1.0095 1.8575 0.8050 C 0 0 0 0 0 0 -0.2938 1.4816 0.3883 C 0 0 0 0 0 0 -1.3424 2.3661 0.4682 O 0 0 0 0 0 0 -0.9578 3.7268 0.5768 C 0 0 2 0 0 0 -0.5402 4.0575 -0.3758 H 0 0 0 0 0 0 0.1096 3.8572 1.6802 C 0 0 0 0 0 0 1.2652 3.1169 1.3021 O 0 0 0 0 0 0 -2.2668 4.4777 0.8691 C 0 0 0 0 0 0 -3.3204 4.5475 -1.4121 C 0 0 2 0 0 0 -2.3046 4.6730 -1.7890 H 0 0 0 0 0 0 -4.0514 5.9009 -1.3160 C 0 0 0 0 0 0 -4.9191 5.7730 -0.0529 C 0 0 0 0 0 0 -4.7238 4.3138 0.3935 C 0 0 1 0 0 0 -4.8413 4.2139 1.4741 H 0 0 0 0 0 0 -5.6644 3.2954 -0.3078 C 0 0 0 0 0 0 -5.5399 3.2511 -1.8703 C 0 0 0 0 0 0 -4.0625 3.5325 -2.3071 C 0 0 0 0 0 0 -6.5471 4.1104 -2.6551 C 0 0 0 0 0 0 -7.5498 4.8992 -2.0365 C 0 0 0 0 0 0 -8.4538 5.6549 -2.8084 C 0 0 0 0 0 0 -8.3865 5.6218 -4.2119 C 0 0 0 0 0 0 -7.4216 4.8190 -4.8434 C 0 0 0 0 0 0 -6.5185 4.0653 -4.0703 C 0 0 0 0 0 0 -5.7650 1.9061 -2.2177 O 0 0 0 0 0 0 -1.5704 -1.5850 -1.9142 H 0 0 0 0 0 0 -1.9294 -2.1499 -0.2650 H 0 0 0 0 0 0 -3.1951 -1.4356 -1.2567 H 0 0 0 0 0 0 0.3808 -1.7316 -0.5909 H 0 0 0 0 0 0 2.6357 -1.0639 0.1111 H 0 0 0 0 0 0 3.0630 1.2161 1.0008 H 0 0 0 0 0 0 -0.2640 3.4888 2.6369 H 0 0 0 0 0 0 0.3918 4.9007 1.8219 H 0 0 0 0 0 0 -2.5591 4.2621 1.8982 H 0 0 0 0 0 0 -2.1232 5.5572 0.8028 H 0 0 0 0 0 0 -3.3407 6.7207 -1.1994 H 0 0 0 0 0 0 -4.6402 6.1190 -2.2088 H 0 0 0 0 0 0 -5.9576 6.0557 -0.2087 H 0 0 0 0 0 0 -4.5373 6.4471 0.7160 H 0 0 0 0 0 0 -5.3666 2.3201 0.0849 H 0 0 0 0 0 0 -6.6947 3.3871 0.0317 H 0 0 0 0 0 0 -3.4895 2.6030 -2.2626 H 0 0 0 0 0 0 -3.9937 3.8376 -3.3508 H 0 0 0 0 0 0 -7.6717 4.9467 -0.9678 H 0 0 0 0 0 0 -9.2115 6.2555 -2.3244 H 0 0 0 0 0 0 -9.0850 6.1973 -4.8037 H 0 0 0 0 0 0 -7.3818 4.7736 -5.9230 H 0 0 0 0 0 0 -5.8055 3.4347 -4.5825 H 0 0 0 0 0 0 -6.6955 1.7860 -2.3649 H 0 0 0 0 0 0 -3.3482 4.0044 -0.0394 N 0 3 0 0 0 0 -3.2306 2.9951 -0.0822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 15 55 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 55 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 30 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03989764 > 10_S_9_12_14_11 > 15_R_55_23_17_16 > 19_S_55_21_18_20 > 79.3504 > 7.94215e-05 > 1 > 10_S_9_12_14_11 > 15_R_55_23_17_16 > 19_S_55_21_18_20 > 10_S_9_12_14_11 > 15_R_55_23_17_16 > 19_S_55_21_18_20 > ZINC03989764-3237 $$$$ ZINC03990022 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.5267 3.3884 0.2531 C 0 0 0 0 0 0 0.0062 1.4399 0.0959 C 0 0 0 0 0 0 -0.0316 -0.0932 -0.0457 C 0 0 0 0 0 0 0.6980 -0.4795 -1.2086 O 0 0 0 0 0 0 2.0424 -0.0883 -1.2238 C 0 0 2 0 0 0 2.0857 1.4514 -1.1774 C 0 0 0 0 0 0 2.7124 -0.5850 -2.5039 C 0 0 0 0 0 0 4.1169 -0.5151 -2.6416 C 0 0 0 0 0 0 4.7451 -0.9411 -3.8275 C 0 0 0 0 0 0 3.9898 -1.4383 -4.9112 C 0 0 0 0 0 0 2.5859 -1.4964 -4.7750 C 0 0 0 0 0 0 1.9526 -1.0730 -3.5905 C 0 0 0 0 0 0 4.6499 -1.8845 -6.1529 C 0 0 0 0 0 0 4.1052 -1.5664 -7.4182 C 0 0 0 0 0 0 4.7341 -1.9905 -8.6051 C 0 0 0 0 0 0 5.9210 -2.7429 -8.5427 C 0 0 0 0 0 0 6.4756 -3.0685 -7.2916 C 0 0 0 0 0 0 5.8433 -2.6411 -6.1076 C 0 0 0 0 0 0 2.7455 -0.5438 -0.1015 O 0 0 0 0 0 0 2.8269 -1.9627 0.0630 C 0 0 0 0 0 0 3.4937 -2.2538 1.4119 C 0 0 0 0 0 0 3.6668 -3.7541 1.6847 C 0 0 0 0 0 0 4.2467 -3.9013 2.9730 O 0 0 0 0 0 0 4.4731 -5.2494 3.3898 N 0 3 0 0 0 0 4.1494 -6.1219 2.6146 O 0 0 0 0 0 0 4.9649 -5.3382 4.4890 O 0 5 0 0 0 0 1.0774 3.6878 1.2016 H 0 0 0 0 0 0 2.5736 3.6962 0.2753 H 0 0 0 0 0 0 1.0291 3.9423 -0.5452 H 0 0 0 0 0 0 -0.5725 1.8987 -0.7085 H 0 0 0 0 0 0 -0.4672 1.7343 1.0344 H 0 0 0 0 0 0 0.3763 -0.5768 0.8431 H 0 0 0 0 0 0 -1.0614 -0.4389 -0.1427 H 0 0 0 0 0 0 3.1277 1.7762 -1.1893 H 0 0 0 0 0 0 1.6027 1.8506 -2.0717 H 0 0 0 0 0 0 4.7282 -0.1435 -1.8317 H 0 0 0 0 0 0 5.8212 -0.8781 -3.9102 H 0 0 0 0 0 0 1.9852 -1.8816 -5.5871 H 0 0 0 0 0 0 0.8756 -1.1371 -3.5308 H 0 0 0 0 0 0 3.1990 -0.9828 -7.4871 H 0 0 0 0 0 0 4.3065 -1.7377 -9.5648 H 0 0 0 0 0 0 6.4046 -3.0703 -9.4523 H 0 0 0 0 0 0 7.3855 -3.6493 -7.2403 H 0 0 0 0 0 0 6.2791 -2.9099 -5.1567 H 0 0 0 0 0 0 1.8350 -2.4159 0.0351 H 0 0 0 0 0 0 3.4112 -2.4204 -0.7362 H 0 0 0 0 0 0 4.4724 -1.7735 1.4468 H 0 0 0 0 0 0 2.9038 -1.8116 2.2150 H 0 0 0 0 0 0 2.7002 -4.2602 1.6500 H 0 0 0 0 0 0 4.3109 -4.2058 0.9276 H 0 0 0 0 0 0 1.4074 1.9261 0.0492 N 0 3 1 0 0 0 1.9065 1.4623 0.7996 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 51 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 51 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 51 52 1 0 0 0 M CHG 3 24 1 26 -1 51 1 M END > ZINC03990022 > 5_S_4_19_6_7 > 51_S_6_2_1_52 > 34.9978 > 9.81771e-05 > 1 > 5_S_4_19_6_7 > 51_S_6_2_1_52 > 5_S_4_19_6_7 > 51_S_6_2_1_52 > ZINC03990022-3238 $$$$ ZINC03990240 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.7808 0.7564 0.9189 C 0 0 0 0 0 0 -2.1104 1.9705 0.4711 N 0 0 0 0 0 0 -2.6909 3.2295 0.5033 C 0 0 0 0 0 0 -1.7918 4.1392 0.0118 C 0 0 0 0 0 0 -0.6158 3.4149 -0.3289 C 0 0 0 0 0 0 -0.8156 2.0891 -0.0441 C 0 0 0 0 0 0 0.0812 0.9268 -0.2442 C 0 0 0 0 0 0 -0.3708 -0.2125 -0.3575 O 0 0 0 0 0 0 1.5456 1.1888 -0.3361 C 0 0 0 0 0 0 2.3272 0.4223 -1.2301 C 0 0 0 0 0 0 3.7158 0.6374 -1.3312 C 0 0 0 0 0 0 4.3371 1.6145 -0.5309 C 0 0 0 0 0 0 3.5714 2.3714 0.3758 C 0 0 0 0 0 0 2.1825 2.1568 0.4769 C 0 0 0 0 0 0 -2.0612 5.5861 -0.1174 C 0 0 0 0 0 0 -1.2203 6.3814 -0.5377 O 0 0 0 0 0 0 -3.4420 6.1142 0.2745 C 0 0 0 0 0 0 -3.2567 8.3573 1.3363 C 0 0 0 0 0 0 -2.8139 9.7908 1.0162 C 0 0 0 0 0 0 -3.6624 10.4214 -0.0736 C 0 0 0 0 0 0 -3.6475 11.8215 -0.2400 C 0 0 0 0 0 0 -4.4017 12.4198 -1.2663 C 0 0 0 0 0 0 -5.1705 11.6214 -2.1327 C 0 0 0 0 0 0 -5.1884 10.2231 -1.9730 C 0 0 0 0 0 0 -4.4369 9.6147 -0.9452 C 0 0 0 0 0 0 -4.4932 8.1022 -0.7803 C 0 0 0 0 0 0 -2.1547 0.2234 1.6358 H 0 0 0 0 0 0 -3.7285 0.9949 1.4019 H 0 0 0 0 0 0 -2.9798 0.1055 0.0663 H 0 0 0 0 0 0 -3.7003 3.3382 0.8754 H 0 0 0 0 0 0 0.2886 3.8258 -0.7582 H 0 0 0 0 0 0 1.8610 -0.3374 -1.8430 H 0 0 0 0 0 0 4.3055 0.0480 -2.0192 H 0 0 0 0 0 0 5.4034 1.7751 -0.6060 H 0 0 0 0 0 0 4.0538 3.1105 0.9995 H 0 0 0 0 0 0 1.6134 2.7324 1.1924 H 0 0 0 0 0 0 -4.1855 5.6481 -0.3733 H 0 0 0 0 0 0 -3.6755 5.8484 1.3060 H 0 0 0 0 0 0 -4.2070 8.3665 1.8739 H 0 0 0 0 0 0 -2.5207 7.8940 1.9960 H 0 0 0 0 0 0 -2.8598 10.4054 1.9173 H 0 0 0 0 0 0 -1.7733 9.8029 0.6867 H 0 0 0 0 0 0 -3.0549 12.4490 0.4120 H 0 0 0 0 0 0 -4.3884 13.4939 -1.3922 H 0 0 0 0 0 0 -5.7479 12.0862 -2.9204 H 0 0 0 0 0 0 -5.7902 9.6286 -2.6466 H 0 0 0 0 0 0 -4.4359 7.6345 -1.7652 H 0 0 0 0 0 0 -5.4636 7.8417 -0.3534 H 0 0 0 0 0 0 -3.4031 7.5844 0.0801 N 0 3 2 0 0 0 -2.5335 7.7178 -0.4340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03990240 > 49_R_17_26_18_50 > 53.3214 > 9.53529e-05 > 1 > 49_R_17_26_18_50 > 49_R_17_26_18_50 > ZINC03990240-3239 $$$$ ZINC03990303 3D Structure written by MMmdl. 59 60 0 0 1 0 999 V2000 6.8349 2.4707 3.9244 C 0 0 0 0 0 0 6.8666 0.9855 3.5224 C 0 0 0 0 0 0 5.4765 0.4766 3.0822 C 0 0 0 0 0 0 7.6272 0.6845 1.1006 C 0 0 0 0 0 0 7.2511 2.0670 0.5292 C 0 0 0 0 0 0 6.9595 2.0464 -0.9889 C 0 0 1 0 0 0 6.2057 1.2745 -1.1513 H 0 0 0 0 0 0 6.2927 3.3255 -1.4984 C 0 0 0 0 0 0 5.4597 3.2568 -2.6349 C 0 0 0 0 0 0 4.8323 4.4145 -3.1305 C 0 0 0 0 0 0 5.0321 5.6546 -2.4951 C 0 0 0 0 0 0 5.8673 5.7479 -1.3571 C 0 0 0 0 0 0 6.4938 4.5780 -0.8708 C 0 0 0 0 0 0 6.1073 7.0432 -0.6560 C 0 0 0 0 0 0 6.7972 7.1399 0.3616 O 0 0 0 0 0 0 5.4948 8.0847 -1.2434 O 0 0 0 0 0 0 5.6396 9.3806 -0.6887 C 0 0 0 0 0 0 8.1977 1.6681 -1.8052 C 0 0 0 0 0 0 9.1282 2.6653 -2.1774 C 0 0 0 0 0 0 10.2638 2.3380 -2.9416 C 0 0 0 0 0 0 10.4829 1.0072 -3.3400 C 0 0 0 0 0 0 9.5696 0.0034 -2.9691 C 0 0 0 0 0 0 8.4336 0.3273 -2.2003 C 0 0 0 0 0 0 7.5836 -0.6727 -1.8224 O 0 0 0 0 0 0 8.8810 -0.4302 2.9394 C 0 0 0 0 0 0 9.7165 -0.1117 4.1946 C 0 0 0 0 0 0 8.1415 -1.7772 3.0632 C 0 0 0 0 0 0 6.5762 3.1343 3.1005 H 0 0 0 0 0 0 6.0935 2.6410 4.7072 H 0 0 0 0 0 0 7.7948 2.7988 4.3259 H 0 0 0 0 0 0 7.0798 0.4576 4.4513 H 0 0 0 0 0 0 5.4874 -0.5867 2.8410 H 0 0 0 0 0 0 4.7520 0.6046 3.8881 H 0 0 0 0 0 0 5.0764 1.0121 2.2218 H 0 0 0 0 0 0 6.8467 -0.0484 0.8927 H 0 0 0 0 0 0 8.4970 0.3379 0.5437 H 0 0 0 0 0 0 8.0469 2.7816 0.7410 H 0 0 0 0 0 0 6.3525 2.4334 1.0216 H 0 0 0 0 0 0 5.3029 2.3136 -3.1394 H 0 0 0 0 0 0 4.1976 4.3533 -4.0034 H 0 0 0 0 0 0 4.5393 6.5298 -2.8951 H 0 0 0 0 0 0 7.1403 4.6645 -0.0111 H 0 0 0 0 0 0 5.2556 9.4122 0.3318 H 0 0 0 0 0 0 6.6876 9.6832 -0.6759 H 0 0 0 0 0 0 5.0835 10.1043 -1.2845 H 0 0 0 0 0 0 8.9691 3.6964 -1.8958 H 0 0 0 0 0 0 10.9616 3.1111 -3.2328 H 0 0 0 0 0 0 11.3513 0.7576 -3.9335 H 0 0 0 0 0 0 9.7583 -1.0145 -3.2789 H 0 0 0 0 0 0 7.6532 -1.4341 -2.3836 H 0 0 0 0 0 0 9.6195 -0.5520 2.1447 H 0 0 0 0 0 0 9.1197 -0.0524 5.1049 H 0 0 0 0 0 0 10.4624 -0.8904 4.3642 H 0 0 0 0 0 0 10.2616 0.8275 4.0899 H 0 0 0 0 0 0 7.4303 -1.7915 3.8894 H 0 0 0 0 0 0 7.6007 -2.0308 2.1506 H 0 0 0 0 0 0 8.8490 -2.5881 3.2440 H 0 0 0 0 0 0 7.9835 0.7073 2.5536 N 0 3 0 0 0 0 8.5956 1.5074 2.6358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 58 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 58 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 51 1 0 0 0 25 58 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03990303 > 6_S_18_8_5_7 > 46.4128 > 7.33621e-05 > 1 > 6_S_18_8_5_7 > 6_S_18_8_5_7 > ZINC03990303-3240 $$$$ ZINC03990383 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 0.0188 -4.7791 -4.8963 C 0 0 0 0 0 0 1.2247 -4.5880 -4.1961 C 0 0 0 0 0 0 1.8845 -5.6880 -3.6153 C 0 0 0 0 0 0 1.3376 -6.9855 -3.7330 C 0 0 0 0 0 0 0.1329 -7.1739 -4.4450 C 0 0 0 0 0 0 -0.5248 -6.0712 -5.0228 C 0 0 0 0 0 0 2.0273 -8.1585 -3.0652 C 0 0 0 0 0 0 2.7720 -8.6242 -0.7259 C 0 0 0 0 0 0 2.3873 -8.4889 0.7730 C 0 0 2 0 0 0 3.1798 -8.9650 1.3554 H 0 0 0 0 0 0 1.0822 -9.2402 1.0433 C 0 0 0 0 0 0 0.0077 -8.5434 0.2056 C 0 0 2 0 0 0 -0.9410 -9.0590 0.3727 H 0 0 0 0 0 0 0.3466 -8.6770 -1.3001 C 0 0 0 0 0 0 -0.1725 -7.0795 0.6849 C 0 0 0 0 0 0 1.0843 -6.3114 0.7474 N 0 0 0 0 0 0 2.2589 -7.0257 1.2776 C 0 0 0 0 0 0 1.0849 -4.9600 0.6102 C 0 0 0 0 0 0 1.8539 -4.1004 1.4268 C 0 0 0 0 0 0 1.8148 -2.7058 1.2120 C 0 0 0 0 0 0 1.0170 -2.1914 0.1699 C 0 0 0 0 0 0 0.9454 -0.8055 -0.0829 C 0 0 0 0 0 0 0.1366 -0.3056 -1.1322 C 0 0 0 0 0 0 -0.5986 -1.2192 -1.9243 C 0 0 0 0 0 0 -0.5301 -2.6108 -1.6785 C 0 0 0 0 0 0 0.2744 -3.0911 -0.6309 C 0 0 0 0 0 0 0.0631 1.1461 -1.3980 N 0 3 0 0 0 0 0.7205 1.8887 -0.6784 O 0 0 0 0 0 0 -0.6435 1.5223 -2.3248 O 0 5 0 0 0 0 -0.4774 -3.9383 -5.3631 H 0 0 0 0 0 0 1.6513 -3.5962 -4.1272 H 0 0 0 0 0 0 2.8214 -5.5184 -3.1029 H 0 0 0 0 0 0 -0.2956 -8.1595 -4.5706 H 0 0 0 0 0 0 -1.4391 -6.2159 -5.5840 H 0 0 0 0 0 0 3.1027 -8.0535 -3.2237 H 0 0 0 0 0 0 1.7361 -9.1073 -3.5212 H 0 0 0 0 0 0 3.7013 -8.0849 -0.9202 H 0 0 0 0 0 0 2.9707 -9.6725 -0.9610 H 0 0 0 0 0 0 0.8278 -9.2165 2.1055 H 0 0 0 0 0 0 1.1704 -10.2951 0.7739 H 0 0 0 0 0 0 0.3168 -9.7305 -1.5876 H 0 0 0 0 0 0 -0.4233 -8.1789 -1.8915 H 0 0 0 0 0 0 -0.5990 -7.0836 1.6901 H 0 0 0 0 0 0 -0.9140 -6.5784 0.0614 H 0 0 0 0 0 0 3.1720 -6.4782 1.0363 H 0 0 0 0 0 0 2.1859 -7.0268 2.3672 H 0 0 0 0 0 0 2.4564 -4.4753 2.2443 H 0 0 0 0 0 0 2.3866 -2.0404 1.8453 H 0 0 0 0 0 0 1.5029 -0.1018 0.5209 H 0 0 0 0 0 0 -1.2211 -0.8420 -2.7267 H 0 0 0 0 0 0 -1.1110 -3.2685 -2.3099 H 0 0 0 0 0 0 1.6934 -8.1201 -1.6216 N 0 3 0 0 0 0 1.6326 -7.1292 -1.4428 H 0 0 0 0 0 0 0.3439 -4.4168 -0.3838 N 0 3 0 0 0 0 -0.2316 -5.0060 -0.9814 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 54 2 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 4 27 1 29 -1 52 1 54 1 M END > ZINC03990383 > 9_R_8_17_11_10 > 12_S_14_15_11_13 > 127.29 > 0.000110485 > 1 > 9_R_8_17_11_10 > 12_S_14_15_11_13 > 9_R_8_17_11_10 > 12_S_14_15_11_13 > ZINC03990383-3241 $$$$ ZINC03991134 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.9249 4.2167 11.4815 C 0 0 0 0 0 0 -3.8457 4.9333 10.6775 C 0 0 0 0 0 0 -3.3035 5.9230 11.1654 O 0 0 0 0 0 0 -3.5027 4.3903 9.3306 C 0 0 0 0 0 0 -2.4998 5.0275 8.5674 C 0 0 0 0 0 0 -2.1509 4.5419 7.2927 C 0 0 0 0 0 0 -2.7928 3.4128 6.7496 C 0 0 0 0 0 0 -3.7997 2.7705 7.5116 C 0 0 0 0 0 0 -4.1498 3.2551 8.7882 C 0 0 0 0 0 0 -2.3861 3.0095 5.4967 O 0 0 0 0 0 0 -3.0234 1.8851 4.9068 C 0 0 0 0 0 0 -2.4362 1.5800 3.5409 C 0 0 0 0 0 0 -3.2731 1.2262 2.4627 C 0 0 0 0 0 0 -2.7200 0.9461 1.1977 C 0 0 0 0 0 0 -1.3228 1.0138 1.0046 C 0 0 0 0 0 0 -0.4834 1.3448 2.0902 C 0 0 0 0 0 0 -1.0403 1.6270 3.3517 C 0 0 0 0 0 0 -0.7296 0.7498 -0.3659 C 0 0 0 0 0 0 0.0218 3.1114 -0.7256 C 0 0 0 0 0 0 0.2792 3.9633 -1.9656 C 0 0 0 0 0 0 0.4271 2.9235 -3.0737 C 0 0 0 0 0 0 -0.4711 1.7561 -2.6389 C 0 0 0 0 0 0 -4.6354 3.1836 11.6705 H 0 0 0 0 0 0 -5.0674 4.7136 12.4410 H 0 0 0 0 0 0 -5.8724 4.2314 10.9440 H 0 0 0 0 0 0 -1.9903 5.8971 8.9601 H 0 0 0 0 0 0 -1.3807 5.0434 6.7254 H 0 0 0 0 0 0 -4.3213 1.9012 7.1421 H 0 0 0 0 0 0 -4.9219 2.7383 9.3388 H 0 0 0 0 0 0 -4.0935 2.0754 4.8082 H 0 0 0 0 0 0 -2.8924 1.0032 5.5358 H 0 0 0 0 0 0 -4.3437 1.1723 2.6066 H 0 0 0 0 0 0 -3.3839 0.6758 0.3884 H 0 0 0 0 0 0 0.5907 1.3881 1.9743 H 0 0 0 0 0 0 -0.3981 1.8853 4.1834 H 0 0 0 0 0 0 -1.2940 -0.0556 -0.8399 H 0 0 0 0 0 0 0.2996 0.3971 -0.2731 H 0 0 0 0 0 0 -0.4806 3.6693 0.0671 H 0 0 0 0 0 0 0.9736 2.7528 -0.3279 H 0 0 0 0 0 0 1.1570 4.6045 -1.8654 H 0 0 0 0 0 0 -0.5787 4.6080 -2.1667 H 0 0 0 0 0 0 1.4657 2.5910 -3.1280 H 0 0 0 0 0 0 0.1625 3.3177 -4.0567 H 0 0 0 0 0 0 0.0344 0.8039 -2.8129 H 0 0 0 0 0 0 -1.3984 1.7416 -3.2144 H 0 0 0 0 0 0 -0.7922 1.9705 -1.2054 N 0 3 0 0 0 0 -1.7523 2.2853 -1.1704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03991134 > 61.5304 > 0.000122798 > 1 > ZINC03991134-3242 $$$$ ZINC03991391 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.8996 6.2848 0.6376 C 0 0 0 0 0 0 0.0364 5.2376 0.2337 N 0 0 0 0 0 0 -0.3387 3.9771 -0.0797 C 0 0 0 0 0 0 -1.6126 3.3762 -0.1014 C 0 0 0 0 0 0 -1.7001 2.0158 -0.4784 C 0 0 0 0 0 0 -0.5385 1.2812 -0.8238 C 0 0 0 0 0 0 0.7348 1.8933 -0.7988 C 0 0 0 0 0 0 0.7973 3.2440 -0.4212 C 0 0 0 0 0 0 1.8539 4.0518 -0.3150 N 0 0 0 0 0 0 1.4272 5.3069 0.0890 C 0 0 0 0 0 0 2.2335 6.3893 0.2988 C 0 0 0 0 0 0 1.6765 7.6342 0.7162 C 0 0 0 0 0 0 1.3682 8.6961 1.0564 N 0 0 0 0 0 0 3.7079 6.3217 0.1080 C 0 0 0 0 0 0 4.3439 5.3277 -0.2664 O 0 0 0 0 0 0 4.5175 7.5955 0.3889 C 0 0 0 0 0 0 6.6375 6.9991 1.5387 C 0 0 0 0 0 0 8.0667 6.4855 1.3033 C 0 0 0 0 0 0 8.8158 7.3733 0.4124 N 0 0 0 0 0 0 8.1497 7.6978 -0.8498 C 0 0 0 0 0 0 6.7100 8.1919 -0.6214 C 0 0 0 0 0 0 10.1024 7.7264 0.6605 C 0 0 0 0 0 0 11.0552 7.7665 -0.3846 C 0 0 0 0 0 0 12.3898 8.1349 -0.1266 C 0 0 0 0 0 0 12.7895 8.4708 1.1795 C 0 0 0 0 0 0 11.8514 8.4366 2.2272 C 0 0 0 0 0 0 10.5171 8.0664 1.9694 C 0 0 0 0 0 0 -0.6634 6.6479 1.6383 H 0 0 0 0 0 0 -0.8617 7.1244 -0.0572 H 0 0 0 0 0 0 -1.9309 5.9358 0.6602 H 0 0 0 0 0 0 -2.5061 3.9220 0.1582 H 0 0 0 0 0 0 -2.6658 1.5307 -0.5034 H 0 0 0 0 0 0 -0.6279 0.2424 -1.1093 H 0 0 0 0 0 0 1.6228 1.3382 -1.0611 H 0 0 0 0 0 0 2.8066 3.7765 -0.5237 H 0 0 0 0 0 0 4.2238 8.3568 -0.3355 H 0 0 0 0 0 0 4.2999 7.9852 1.3847 H 0 0 0 0 0 0 6.6689 7.9174 2.1286 H 0 0 0 0 0 0 6.0801 6.2642 2.1224 H 0 0 0 0 0 0 8.0366 5.4940 0.8474 H 0 0 0 0 0 0 8.5730 6.3468 2.2595 H 0 0 0 0 0 0 8.1556 6.8124 -1.4884 H 0 0 0 0 0 0 8.7016 8.4707 -1.3888 H 0 0 0 0 0 0 6.2095 8.3049 -1.5847 H 0 0 0 0 0 0 6.7318 9.1800 -0.1572 H 0 0 0 0 0 0 10.7863 7.4979 -1.3950 H 0 0 0 0 0 0 13.1107 8.1557 -0.9316 H 0 0 0 0 0 0 13.8144 8.7533 1.3775 H 0 0 0 0 0 0 12.1570 8.6981 3.2302 H 0 0 0 0 0 0 9.8204 8.0682 2.7933 H 0 0 0 0 0 0 5.9550 7.2551 0.2460 N 0 3 0 0 0 0 5.9354 6.3583 -0.2335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03991391 > 96.147 > 9.21837e-05 > 1 > ZINC03991391-3243 $$$$ ZINC03991395 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.8394 6.1402 -0.2210 C 0 0 0 0 0 0 0.3031 5.2568 0.0025 N 0 0 0 0 0 0 0.1987 4.0134 0.5229 C 0 0 0 0 0 0 -0.9300 3.2906 0.9561 C 0 0 0 0 0 0 -0.7300 1.9853 1.4628 C 0 0 0 0 0 0 0.5693 1.4236 1.5314 C 0 0 0 0 0 0 1.6951 2.1571 1.0943 C 0 0 0 0 0 0 1.4724 3.4504 0.5957 C 0 0 0 0 0 0 2.3436 4.3445 0.1246 N 0 0 0 0 0 0 1.6590 5.4867 -0.2593 C 0 0 0 0 0 0 2.2260 6.6104 -0.7898 C 0 0 0 0 0 0 1.4155 7.7285 -1.1466 C 0 0 0 0 0 0 0.8887 8.7046 -1.4757 N 0 0 0 0 0 0 3.6929 6.7216 -1.0136 C 0 0 0 0 0 0 4.5305 5.8414 -0.7764 O 0 0 0 0 0 0 4.2230 8.0381 -1.5985 C 0 0 0 0 0 0 6.3094 8.2889 -2.9149 C 0 0 0 0 0 0 6.3364 8.6215 -0.4143 C 0 0 0 0 0 0 6.4374 10.1604 -0.5442 C 0 0 0 0 0 0 7.0271 10.7833 0.7319 C 0 0 0 0 0 0 8.3935 10.1676 1.0738 C 0 0 0 0 0 0 8.3053 8.6375 1.1927 C 0 0 0 0 0 0 7.7145 8.0095 -0.0807 C 0 0 0 0 0 0 -0.7318 7.0619 0.3518 H 0 0 0 0 0 0 -0.9296 6.3936 -1.2777 H 0 0 0 0 0 0 -1.7824 5.6861 0.0797 H 0 0 0 0 0 0 -1.9254 3.7039 0.9099 H 0 0 0 0 0 0 -1.5794 1.4090 1.8018 H 0 0 0 0 0 0 0.6998 0.4241 1.9219 H 0 0 0 0 0 0 2.6871 1.7337 1.1443 H 0 0 0 0 0 0 3.3412 4.1841 0.0478 H 0 0 0 0 0 0 3.8390 8.1421 -2.6146 H 0 0 0 0 0 0 3.8646 8.8919 -1.0215 H 0 0 0 0 0 0 6.0974 9.3172 -3.2116 H 0 0 0 0 0 0 7.3909 8.1524 -2.9128 H 0 0 0 0 0 0 5.9080 7.6332 -3.6893 H 0 0 0 0 0 0 5.6988 8.4061 0.4464 H 0 0 0 0 0 0 7.0753 10.4387 -1.3843 H 0 0 0 0 0 0 5.4592 10.6030 -0.7367 H 0 0 0 0 0 0 6.3418 10.6402 1.5691 H 0 0 0 0 0 0 7.1310 11.8627 0.6076 H 0 0 0 0 0 0 8.7675 10.5908 2.0080 H 0 0 0 0 0 0 9.1233 10.4377 0.3085 H 0 0 0 0 0 0 7.6940 8.3730 2.0574 H 0 0 0 0 0 0 9.2971 8.2255 1.3871 H 0 0 0 0 0 0 7.6301 6.9304 0.0603 H 0 0 0 0 0 0 8.4200 8.1615 -0.8982 H 0 0 0 0 0 0 5.7078 7.9635 -1.5966 N 0 3 1 0 0 0 5.8471 6.9655 -1.4422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 48 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03991395 > 48_R_18_16_17_49 > 91.1869 > 8.46534e-05 > 1 > 48_R_18_16_17_49 > 48_R_18_16_17_49 > ZINC03991395-3244 $$$$ ZINC03991396 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.3693 7.0361 4.6419 C 0 0 0 0 0 0 -0.0518 6.5599 5.9844 N 0 0 0 0 0 0 0.7673 7.2569 6.8022 C 0 0 0 0 0 0 1.2338 8.5828 6.7132 C 0 0 0 0 0 0 2.1037 9.0512 7.7253 C 0 0 0 0 0 0 2.4930 8.2073 8.7953 C 0 0 0 0 0 0 2.0182 6.8786 8.8745 C 0 0 0 0 0 0 1.1559 6.4365 7.8586 C 0 0 0 0 0 0 0.5698 5.2495 7.6942 N 0 0 0 0 0 0 -0.2381 5.2957 6.5666 C 0 0 0 0 0 0 -1.0362 4.2475 6.2049 C 0 0 0 0 0 0 -0.9449 3.0496 6.9741 C 0 0 0 0 0 0 -0.9318 2.0260 7.5114 N 0 0 0 0 0 0 -1.9942 4.2503 5.0727 C 0 0 0 0 0 0 -2.5850 5.2350 4.6197 O 0 0 0 0 0 0 -2.3645 2.8907 4.4656 C 0 0 0 0 0 0 -4.4945 2.3322 3.3246 C 0 0 0 0 0 0 -2.5326 3.2025 1.9983 C 0 0 0 0 0 0 -2.2222 1.8073 1.4051 C 0 0 0 0 0 0 -1.4184 1.9302 0.1001 C 0 0 0 0 0 0 -2.1477 2.8154 -0.9235 C 0 0 0 0 0 0 -2.4713 4.1997 -0.3385 C 0 0 0 0 0 0 -3.2737 4.0823 0.9682 C 0 0 0 0 0 0 -1.3603 7.4906 4.6225 H 0 0 0 0 0 0 0.3457 7.7855 4.3022 H 0 0 0 0 0 0 -0.3314 6.2260 3.9154 H 0 0 0 0 0 0 0.9369 9.2353 5.9068 H 0 0 0 0 0 0 2.4747 10.0656 7.6836 H 0 0 0 0 0 0 3.1583 8.5840 9.5595 H 0 0 0 0 0 0 2.3113 6.2321 9.6884 H 0 0 0 0 0 0 0.6385 4.5117 8.3851 H 0 0 0 0 0 0 -2.8838 2.3030 5.2244 H 0 0 0 0 0 0 -1.4686 2.3397 4.1761 H 0 0 0 0 0 0 -4.2758 1.2654 3.2578 H 0 0 0 0 0 0 -5.0441 2.4983 4.2527 H 0 0 0 0 0 0 -5.1666 2.5928 2.5069 H 0 0 0 0 0 0 -1.5775 3.7002 2.1822 H 0 0 0 0 0 0 -3.1427 1.2639 1.1874 H 0 0 0 0 0 0 -1.6606 1.1964 2.1130 H 0 0 0 0 0 0 -1.2453 0.9408 -0.3270 H 0 0 0 0 0 0 -0.4312 2.3472 0.3065 H 0 0 0 0 0 0 -1.5357 2.9261 -1.8207 H 0 0 0 0 0 0 -3.0683 2.3261 -1.2466 H 0 0 0 0 0 0 -1.5439 4.7464 -0.1591 H 0 0 0 0 0 0 -3.0309 4.7865 -1.0691 H 0 0 0 0 0 0 -3.4458 5.0817 1.3720 H 0 0 0 0 0 0 -4.2553 3.6693 0.7335 H 0 0 0 0 0 0 -3.2542 3.1487 3.3028 N 0 3 2 0 0 0 -3.5281 4.1134 3.4878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 48 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03991396 > 48_S_18_16_17_49 > 97.7138 > 6.61745e-05 > 1 > 48_S_18_16_17_49 > 48_S_18_16_17_49 > ZINC03991396-3245 $$$$ ZINC03991611 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.1179 3.4668 0.1282 C 0 0 0 0 0 0 -2.9522 4.3171 0.6649 C 0 0 0 0 0 0 -1.5998 4.1523 -0.0926 C 0 0 0 0 0 0 -0.8720 5.5287 -0.1307 C 0 0 0 0 0 0 0.1640 5.7346 -1.2492 C 0 0 0 0 0 0 0.5192 2.7639 -0.1781 C 0 0 0 0 0 0 0.7492 1.2494 -0.0464 C 0 0 0 0 0 0 -0.2628 0.7809 1.0123 C 0 0 1 0 0 0 0.1917 0.9954 1.9787 H 0 0 0 0 0 0 -1.4064 1.7794 0.7500 C 0 0 0 0 0 0 -0.6595 -0.6585 0.9874 N 0 0 0 0 0 0 0.1377 -1.5454 0.1218 C 0 0 0 0 0 0 -1.6956 -1.2123 1.6860 C 0 0 0 0 0 0 -2.1224 -2.3405 1.4592 O 0 0 0 0 0 0 -2.3830 -0.3876 2.7369 C 0 0 0 0 0 0 -3.7900 -0.2646 2.7272 C 0 0 0 0 0 0 -4.4347 0.5853 3.6486 C 0 0 0 0 0 0 -3.6740 1.3356 4.5666 C 0 0 0 0 0 0 -2.2733 1.1955 4.5969 C 0 0 0 0 0 0 -1.6425 0.2788 3.7357 C 0 0 0 0 0 0 -1.5140 1.9945 5.4070 O 0 0 0 0 0 0 -0.7768 2.9466 4.7519 C 0 0 0 0 0 0 -1.3852 4.1436 4.3212 C 0 0 0 0 0 0 -0.6328 5.1108 3.6260 C 0 0 0 0 0 0 0.7300 4.8805 3.3519 C 0 0 0 0 0 0 1.3410 3.6861 3.7812 C 0 0 0 0 0 0 0.5899 2.7243 4.4853 C 0 0 0 0 0 0 -4.2708 3.6278 -0.9400 H 0 0 0 0 0 0 -3.9945 2.3983 0.2926 H 0 0 0 0 0 0 -5.0480 3.7477 0.6253 H 0 0 0 0 0 0 -2.8284 4.1565 1.7367 H 0 0 0 0 0 0 -3.3000 5.3482 0.5869 H 0 0 0 0 0 0 -1.8279 3.8677 -1.1220 H 0 0 0 0 0 0 -1.6120 6.3126 -0.3007 H 0 0 0 0 0 0 -0.4298 5.7675 0.8360 H 0 0 0 0 0 0 -0.2174 5.4127 -2.2194 H 0 0 0 0 0 0 0.4070 6.7946 -1.3426 H 0 0 0 0 0 0 1.1084 5.2278 -1.0609 H 0 0 0 0 0 0 0.4698 3.0210 -1.2374 H 0 0 0 0 0 0 1.3394 3.3260 0.2714 H 0 0 0 0 0 0 1.7800 1.0114 0.2229 H 0 0 0 0 0 0 0.5491 0.7900 -1.0162 H 0 0 0 0 0 0 -1.9579 1.4791 -0.1434 H 0 0 0 0 0 0 -2.1089 1.8671 1.5759 H 0 0 0 0 0 0 0.0706 -2.5972 0.4093 H 0 0 0 0 0 0 1.2009 -1.3108 0.1623 H 0 0 0 0 0 0 -0.2000 -1.4769 -0.9128 H 0 0 0 0 0 0 -4.3768 -0.8175 2.0051 H 0 0 0 0 0 0 -5.5121 0.6763 3.6389 H 0 0 0 0 0 0 -4.1637 2.0178 5.2473 H 0 0 0 0 0 0 -0.5744 0.1402 3.8092 H 0 0 0 0 0 0 -2.4268 4.3254 4.5477 H 0 0 0 0 0 0 -1.0962 6.0434 3.3341 H 0 0 0 0 0 0 1.3180 5.6388 2.8520 H 0 0 0 0 0 0 2.3960 3.5224 3.6072 H 0 0 0 0 0 0 1.0640 1.8192 4.8394 H 0 0 0 0 0 0 -0.7477 3.0846 0.5271 N 0 3 2 0 0 0 -0.4878 3.4183 1.4482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 57 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 57 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 57 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03991611 > 8_S_11_10_7_9 > 57_R_3_10_6_58 > 83.053 > 8.04389e-05 > 1 > 8_S_11_10_7_9 > 57_R_3_10_6_58 > 8_S_11_10_7_9 > 57_R_3_10_6_58 > ZINC03991611-3246 $$$$ ZINC03991926 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.9041 6.7611 -1.0797 C 0 0 0 0 0 0 -5.5076 6.2499 0.1835 C 0 0 0 0 0 0 -6.5248 6.6863 0.9831 C 0 0 0 0 0 0 -6.6227 5.7512 2.0495 C 0 0 0 0 0 0 -5.6618 4.8051 1.8286 C 0 0 0 0 0 0 -4.9695 5.1065 0.6920 O 0 0 0 0 0 0 -5.2864 3.6371 2.5642 C 0 0 0 0 0 0 -4.2303 2.8034 2.4229 C 0 0 0 0 0 0 -3.1265 3.0131 1.3779 C 0 0 0 0 0 0 -2.0770 0.8944 2.0723 C 0 0 0 0 0 0 -2.8579 0.8937 3.3706 C 0 0 0 0 0 0 -2.4063 0.2823 4.4900 C 0 0 0 0 0 0 -2.8924 0.2708 5.8362 C 0 0 0 0 0 0 -2.7802 -0.6432 6.8462 C 0 0 0 0 0 0 -3.4874 -0.1059 7.9569 C 0 0 0 0 0 0 -3.9851 1.0983 7.5474 C 0 0 0 0 0 0 -3.6222 1.3412 6.2584 O 0 0 0 0 0 0 -4.8142 2.1477 8.2041 C 0 0 0 0 0 0 -4.1541 1.6086 3.3066 C 0 0 0 0 0 0 -5.1472 1.1810 3.8885 O 0 0 0 0 0 0 -0.8840 2.4362 0.5276 C 0 0 0 0 0 0 0.5223 2.1069 0.9886 C 0 0 0 0 0 0 1.2459 3.0377 1.7663 C 0 0 0 0 0 0 2.5431 2.7242 2.2155 C 0 0 0 0 0 0 3.1229 1.4844 1.8871 C 0 0 0 0 0 0 2.4090 0.5584 1.1036 C 0 0 0 0 0 0 1.1118 0.8682 0.6524 C 0 0 0 0 0 0 -4.9250 5.9977 -1.8575 H 0 0 0 0 0 0 -5.4528 7.6282 -1.4488 H 0 0 0 0 0 0 -3.8687 7.0625 -0.9224 H 0 0 0 0 0 0 -7.1280 7.5690 0.8210 H 0 0 0 0 0 0 -7.3186 5.7706 2.8767 H 0 0 0 0 0 0 -6.0132 3.3936 3.3296 H 0 0 0 0 0 0 -2.8932 4.0761 1.3104 H 0 0 0 0 0 0 -3.5269 2.7068 0.4094 H 0 0 0 0 0 0 -2.6265 0.3394 1.3090 H 0 0 0 0 0 0 -1.1305 0.3742 2.2235 H 0 0 0 0 0 0 -1.4577 -0.2280 4.4084 H 0 0 0 0 0 0 -2.2607 -1.5893 6.7969 H 0 0 0 0 0 0 -3.6230 -0.5496 8.9332 H 0 0 0 0 0 0 -4.2428 3.0660 8.3378 H 0 0 0 0 0 0 -5.6930 2.3780 7.6016 H 0 0 0 0 0 0 -5.1567 1.8170 9.1848 H 0 0 0 0 0 0 -0.8801 3.4631 0.1559 H 0 0 0 0 0 0 -1.1724 1.8038 -0.3146 H 0 0 0 0 0 0 0.8282 4.0021 2.0203 H 0 0 0 0 0 0 3.1028 3.4364 2.8069 H 0 0 0 0 0 0 4.1219 1.2476 2.2277 H 0 0 0 0 0 0 2.8649 -0.3877 0.8443 H 0 0 0 0 0 0 0.5855 0.1452 0.0443 H 0 0 0 0 0 0 -1.8517 2.2964 1.6448 N 0 3 1 0 0 0 -1.4114 2.7619 2.4283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 51 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03991926 > 9.37498 > 9.0063e-05 > 1 > 51_R_9_10_21_52 > 51_R_9_10_21_52 > ZINC03991926-3247 $$$$ ZINC03991927 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.8258 3.4472 -1.7516 C 0 0 0 0 0 0 -2.4892 4.0807 -1.9314 C 0 0 0 0 0 0 -2.0827 5.3164 -2.3484 C 0 0 0 0 0 0 -0.6607 5.2909 -2.3467 C 0 0 0 0 0 0 -0.2994 4.0428 -1.9247 C 0 0 0 0 0 0 -1.4090 3.3019 -1.6479 O 0 0 0 0 0 0 0.9654 3.4009 -1.7569 C 0 0 0 0 0 0 1.3762 2.5015 -0.8377 C 0 0 0 0 0 0 2.6942 1.7563 -0.9367 C 0 0 0 0 0 0 1.7810 -0.0591 0.4603 C 0 0 0 0 0 0 0.4928 0.7300 0.6942 C 0 0 0 0 0 0 -0.6169 0.1376 1.1975 C 0 0 0 0 0 0 -1.9359 0.5936 1.5316 C 0 0 0 0 0 0 -3.0045 -0.0607 2.0805 C 0 0 0 0 0 0 -4.0371 0.9039 2.2398 C 0 0 0 0 0 0 -3.5286 2.0834 1.7780 C 0 0 0 0 0 0 -2.2642 1.8947 1.3134 O 0 0 0 0 0 0 -4.0583 3.4743 1.7015 C 0 0 0 0 0 0 0.5745 2.1736 0.3596 C 0 0 0 0 0 0 0.1720 3.0537 1.1117 O 0 0 0 0 0 0 3.6834 -0.5231 -1.0470 C 0 0 0 0 0 0 4.1181 -0.4476 -2.4975 C 0 0 0 0 0 0 3.4220 -1.1826 -3.4825 C 0 0 0 0 0 0 3.8100 -1.0952 -4.8332 C 0 0 0 0 0 0 4.8946 -0.2784 -5.2042 C 0 0 0 0 0 0 5.5970 0.4478 -4.2244 C 0 0 0 0 0 0 5.2124 0.3629 -2.8726 C 0 0 0 0 0 0 -4.2518 3.1675 -2.7150 H 0 0 0 0 0 0 -3.7558 2.5470 -1.1409 H 0 0 0 0 0 0 -4.5177 4.1346 -1.2653 H 0 0 0 0 0 0 -2.7293 6.1346 -2.6328 H 0 0 0 0 0 0 0.0104 6.0891 -2.6295 H 0 0 0 0 0 0 1.6330 3.5965 -2.5833 H 0 0 0 0 0 0 3.3648 2.1054 -0.1487 H 0 0 0 0 0 0 3.1686 1.9980 -1.8886 H 0 0 0 0 0 0 2.4521 0.1361 1.2994 H 0 0 0 0 0 0 1.5618 -1.1282 0.4765 H 0 0 0 0 0 0 -0.5178 -0.9164 1.4104 H 0 0 0 0 0 0 -3.0404 -1.1043 2.3576 H 0 0 0 0 0 0 -5.0222 0.7589 2.6605 H 0 0 0 0 0 0 -4.2045 3.8850 2.7005 H 0 0 0 0 0 0 -3.3664 4.1290 1.1702 H 0 0 0 0 0 0 -5.0166 3.4978 1.1833 H 0 0 0 0 0 0 4.4916 -0.2025 -0.3864 H 0 0 0 0 0 0 3.4906 -1.5720 -0.8127 H 0 0 0 0 0 0 2.5942 -1.8273 -3.2218 H 0 0 0 0 0 0 3.2830 -1.6605 -5.5902 H 0 0 0 0 0 0 5.1953 -0.2170 -6.2415 H 0 0 0 0 0 0 6.4371 1.0645 -4.5144 H 0 0 0 0 0 0 5.7720 0.9231 -2.1361 H 0 0 0 0 0 0 2.4631 0.2910 -0.8162 N 0 3 0 0 0 0 1.8341 0.0409 -1.5687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 51 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03991927 > 17.6744 > 9.9308e-05 > 1 > ZINC03991927-3248 $$$$ ZINC03991928 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.3212 -0.2623 0.8322 C 0 0 0 0 0 0 -0.2531 0.5473 0.1803 C 0 0 0 0 0 0 -0.2346 1.7784 -0.4101 C 0 0 0 0 0 0 1.1037 1.9951 -0.8382 C 0 0 0 0 0 0 1.8135 0.8845 -0.4774 C 0 0 0 0 0 0 0.9886 -0.0111 0.1382 O 0 0 0 0 0 0 3.1891 0.5327 -0.6527 C 0 0 0 0 0 0 3.8282 -0.6515 -0.5034 C 0 0 0 0 0 0 3.1084 -1.9573 -0.1742 C 0 0 0 0 0 0 5.2020 -3.2341 -0.1744 C 0 0 0 0 0 0 6.0255 -1.9687 -0.4058 C 0 0 0 0 0 0 7.3793 -1.9615 -0.3922 C 0 0 0 0 0 0 8.3143 -3.0097 -0.1177 C 0 0 0 0 0 0 9.6707 -3.0859 -0.2662 C 0 0 0 0 0 0 10.0525 -4.3905 0.1512 C 0 0 0 0 0 0 8.9022 -5.0255 0.5231 C 0 0 0 0 0 0 7.8368 -4.1932 0.3646 O 0 0 0 0 0 0 8.6018 -6.3894 1.0430 C 0 0 0 0 0 0 5.3056 -0.6963 -0.6882 C 0 0 0 0 0 0 5.9165 0.2912 -1.0924 O 0 0 0 0 0 0 3.0322 -4.4014 -0.4607 C 0 0 0 0 0 0 3.5923 -5.5549 -1.2708 C 0 0 0 0 0 0 3.2873 -5.6672 -2.6451 C 0 0 0 0 0 0 3.8281 -6.7233 -3.4032 C 0 0 0 0 0 0 4.6716 -7.6705 -2.7928 C 0 0 0 0 0 0 4.9711 -7.5671 -1.4214 C 0 0 0 0 0 0 4.4309 -6.5136 -0.6596 C 0 0 0 0 0 0 -1.5400 -1.1581 0.2514 H 0 0 0 0 0 0 -1.0205 -0.5683 1.8343 H 0 0 0 0 0 0 -2.2436 0.3123 0.9219 H 0 0 0 0 0 0 -1.0791 2.4449 -0.5186 H 0 0 0 0 0 0 1.4967 2.8648 -1.3462 H 0 0 0 0 0 0 3.7907 1.3999 -0.8953 H 0 0 0 0 0 0 2.9726 -2.0239 0.9070 H 0 0 0 0 0 0 2.1180 -1.9451 -0.6288 H 0 0 0 0 0 0 5.2047 -3.4636 0.8927 H 0 0 0 0 0 0 5.7010 -4.0551 -0.6884 H 0 0 0 0 0 0 7.8790 -1.0189 -0.5775 H 0 0 0 0 0 0 10.3161 -2.2998 -0.6328 H 0 0 0 0 0 0 11.0479 -4.8121 0.1736 H 0 0 0 0 0 0 8.1950 -6.3386 2.0530 H 0 0 0 0 0 0 7.8769 -6.8971 0.4068 H 0 0 0 0 0 0 9.5046 -7.0001 1.0761 H 0 0 0 0 0 0 3.0135 -4.6574 0.6007 H 0 0 0 0 0 0 1.9921 -4.2579 -0.7604 H 0 0 0 0 0 0 2.6336 -4.9584 -3.1342 H 0 0 0 0 0 0 3.5934 -6.8155 -4.4552 H 0 0 0 0 0 0 5.0828 -8.4834 -3.3760 H 0 0 0 0 0 0 5.6125 -8.3032 -0.9562 H 0 0 0 0 0 0 4.6709 -6.4555 0.3932 H 0 0 0 0 0 0 3.8116 -3.1555 -0.6848 N 0 3 0 0 0 0 3.8751 -3.0631 -1.6904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 51 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03991928 > 1.2147 > 6.69626e-05 > 1 > ZINC03991928-3249 $$$$ ZINC03993324 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.4055 6.8802 0.0235 C 0 0 0 0 0 0 1.0386 5.5343 0.0610 C 0 0 0 0 0 0 0.3192 4.3766 0.1908 N 0 0 0 0 0 0 1.3047 3.4815 0.1747 C 0 0 0 0 0 0 2.5088 4.0597 0.0570 N 0 0 0 0 0 0 2.3583 5.3982 -0.0475 N 0 0 0 0 0 0 3.7429 3.3672 -0.0236 C 0 0 0 0 0 0 4.0414 2.2890 0.8412 C 0 0 0 0 0 0 5.2810 1.6253 0.7482 C 0 0 0 0 0 0 6.2318 2.0386 -0.2049 C 0 0 0 0 0 0 5.9464 3.1207 -1.0596 C 0 0 0 0 0 0 4.7080 3.7856 -0.9653 C 0 0 0 0 0 0 1.1873 2.1385 0.2207 O 0 0 0 0 0 0 -0.1392 1.6371 0.1807 C 0 0 0 0 0 0 -0.0715 0.1029 0.1087 C 0 0 0 0 0 0 0.6520 -0.3754 -1.1640 C 0 0 0 0 0 0 0.6842 -1.9102 -1.2574 C 0 0 0 0 0 0 -1.4041 -2.0628 0.0473 C 0 0 0 0 0 0 -1.4727 -0.5294 0.1600 C 0 0 0 0 0 0 -0.7240 -3.9571 -1.3832 C 0 0 0 0 0 0 -0.3776 -4.3244 -2.8132 C 0 0 0 0 0 0 -1.3400 -4.1683 -3.8351 C 0 0 0 0 0 0 -1.0141 -4.4909 -5.1664 C 0 0 0 0 0 0 0.2703 -4.9729 -5.4812 C 0 0 0 0 0 0 1.2292 -5.1387 -4.4643 C 0 0 0 0 0 0 0.9069 -4.8178 -3.1318 C 0 0 0 0 0 0 0.8328 7.5180 0.7972 H 0 0 0 0 0 0 0.5756 7.3482 -0.9459 H 0 0 0 0 0 0 -0.6690 6.8054 0.1903 H 0 0 0 0 0 0 3.3289 1.9790 1.5910 H 0 0 0 0 0 0 5.5101 0.8087 1.4175 H 0 0 0 0 0 0 7.1872 1.5369 -0.2711 H 0 0 0 0 0 0 6.6808 3.4495 -1.7812 H 0 0 0 0 0 0 4.4970 4.6242 -1.6139 H 0 0 0 0 0 0 -0.6755 2.0336 -0.6842 H 0 0 0 0 0 0 -0.6771 1.9525 1.0770 H 0 0 0 0 0 0 0.4924 -0.2401 0.9785 H 0 0 0 0 0 0 0.1679 0.0434 -2.0482 H 0 0 0 0 0 0 1.6746 0.0079 -1.1762 H 0 0 0 0 0 0 1.2998 -2.3195 -0.4540 H 0 0 0 0 0 0 1.1686 -2.1892 -2.1943 H 0 0 0 0 0 0 -0.9034 -2.4785 0.9243 H 0 0 0 0 0 0 -2.4188 -2.4653 0.0468 H 0 0 0 0 0 0 -1.9677 -0.2530 1.0933 H 0 0 0 0 0 0 -2.0943 -0.1228 -0.6401 H 0 0 0 0 0 0 -0.0497 -4.4559 -0.6842 H 0 0 0 0 0 0 -1.7238 -4.3435 -1.1756 H 0 0 0 0 0 0 -2.3372 -3.8123 -3.6165 H 0 0 0 0 0 0 -1.7499 -4.3776 -5.9512 H 0 0 0 0 0 0 0.5177 -5.2255 -6.5035 H 0 0 0 0 0 0 2.2111 -5.5198 -4.7108 H 0 0 0 0 0 0 1.6564 -4.9605 -2.3656 H 0 0 0 0 0 0 -0.6880 -2.4856 -1.1861 N 0 3 0 0 0 0 -1.1972 -2.1013 -1.9702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 53 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03993324 > 42.2855 > 8.49723e-05 > 1 > ZINC03993324-3250 $$$$ ZINC03993325 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.7852 6.5702 -5.3881 C 0 0 0 0 0 0 -7.3970 5.8013 -4.3804 C 0 0 0 0 0 0 -6.9462 5.8954 -3.0498 C 0 0 0 0 0 0 -5.8763 6.7581 -2.7240 C 0 0 0 0 0 0 -5.2713 7.5351 -3.7366 C 0 0 0 0 0 0 -5.7253 7.4385 -5.0660 C 0 0 0 0 0 0 -5.3723 6.8479 -1.2967 C 0 0 0 0 0 0 -3.3798 6.4669 0.1110 C 0 0 0 0 0 0 -2.0123 5.7654 0.1965 C 0 0 0 0 0 0 -2.1532 4.2357 0.1085 C 0 0 0 0 0 0 -2.9381 3.8746 -1.1665 C 0 0 0 0 0 0 -4.2889 4.6088 -1.2326 C 0 0 0 0 0 0 -0.7815 3.5412 0.1485 C 0 0 0 0 0 0 -0.9807 2.1355 0.1721 O 0 0 0 0 0 0 0.1457 1.3940 0.1016 C 0 0 0 0 0 0 1.4045 1.8177 0.0534 N 0 0 0 0 0 0 2.1414 0.6496 -0.0799 N 0 0 0 0 0 0 1.3711 -0.4022 -0.1170 N 0 0 0 0 0 0 0.1058 0.0568 0.0201 N 0 0 0 0 0 0 -1.0700 -0.7338 0.0012 C 0 0 0 0 0 0 -2.1469 -0.4731 0.8808 C 0 0 0 0 0 0 -3.3011 -1.2807 0.8501 C 0 0 0 0 0 0 -3.3852 -2.3559 -0.0551 C 0 0 0 0 0 0 -2.3122 -2.6287 -0.9250 C 0 0 0 0 0 0 -1.1569 -1.8233 -0.8936 C 0 0 0 0 0 0 -7.1366 6.5013 -6.4089 H 0 0 0 0 0 0 -8.2185 5.1443 -4.6324 H 0 0 0 0 0 0 -7.4364 5.3018 -2.2906 H 0 0 0 0 0 0 -4.4648 8.2191 -3.5122 H 0 0 0 0 0 0 -5.2683 8.0358 -5.8435 H 0 0 0 0 0 0 -6.1332 6.4949 -0.5977 H 0 0 0 0 0 0 -5.2107 7.9034 -1.0689 H 0 0 0 0 0 0 -3.9825 6.2162 0.9865 H 0 0 0 0 0 0 -3.2275 7.5476 0.1357 H 0 0 0 0 0 0 -1.5207 6.0372 1.1330 H 0 0 0 0 0 0 -1.3579 6.1257 -0.5997 H 0 0 0 0 0 0 -2.7209 3.8927 0.9760 H 0 0 0 0 0 0 -2.3425 4.1101 -2.0506 H 0 0 0 0 0 0 -3.1109 2.7970 -1.2034 H 0 0 0 0 0 0 -4.9438 4.2574 -0.4329 H 0 0 0 0 0 0 -4.7779 4.3487 -2.1726 H 0 0 0 0 0 0 -0.2298 3.8456 1.0403 H 0 0 0 0 0 0 -0.1883 3.8327 -0.7210 H 0 0 0 0 0 0 -2.0868 0.3340 1.5959 H 0 0 0 0 0 0 -4.1180 -1.0862 1.5303 H 0 0 0 0 0 0 -4.2666 -2.9821 -0.0736 H 0 0 0 0 0 0 -2.3703 -3.4624 -1.6108 H 0 0 0 0 0 0 -0.3330 -2.0456 -1.5578 H 0 0 0 0 0 0 -4.1100 6.0840 -1.1270 N 0 3 0 0 0 0 -3.5303 6.3568 -1.9090 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03993325 > 58.668 > 6.45937e-05 > 1 > ZINC03993325-3251 $$$$ ZINC03993327 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.3030 8.4307 1.0226 C 0 0 0 0 0 0 0.4762 7.3088 0.5014 C 0 0 0 0 0 0 -0.7156 7.5004 -0.1450 N 0 0 0 0 0 0 -1.0535 6.2384 -0.3996 C 0 0 0 0 0 0 -0.1440 5.3699 0.0654 N 0 0 0 0 0 0 0.8794 6.0463 0.6305 N 0 0 0 0 0 0 -0.2068 3.9630 -0.0894 C 0 0 0 0 0 0 -1.4065 3.2501 0.1382 C 0 0 0 0 0 0 -1.4410 1.8512 -0.0234 C 0 0 0 0 0 0 -0.2770 1.1583 -0.4073 C 0 0 0 0 0 0 0.9252 1.8594 -0.6162 C 0 0 0 0 0 0 0.9622 3.2583 -0.4519 C 0 0 0 0 0 0 2.0449 1.1710 -0.9782 O 0 0 0 0 0 0 -2.1340 5.8033 -1.0796 O 0 0 0 0 0 0 -2.9224 6.8118 -1.6911 C 0 0 0 0 0 0 -4.0137 6.1242 -2.5282 C 0 0 0 0 0 0 -3.4099 5.2516 -3.6446 C 0 0 0 0 0 0 -4.5013 4.5940 -4.5060 C 0 0 0 0 0 0 -6.0462 6.4557 -4.0213 C 0 0 0 0 0 0 -4.9784 7.1460 -3.1537 C 0 0 0 0 0 0 -6.4337 5.0404 -6.0075 C 0 0 0 0 0 0 -5.7812 4.5571 -7.2883 C 0 0 0 0 0 0 -5.4012 5.4868 -8.2813 C 0 0 0 0 0 0 -4.7779 5.0418 -9.4629 C 0 0 0 0 0 0 -4.5352 3.6692 -9.6584 C 0 0 0 0 0 0 -4.9207 2.7387 -8.6753 C 0 0 0 0 0 0 -5.5448 3.1798 -7.4928 C 0 0 0 0 0 0 1.5139 8.2819 2.0816 H 0 0 0 0 0 0 2.2487 8.4822 0.4836 H 0 0 0 0 0 0 0.7821 9.3807 0.9035 H 0 0 0 0 0 0 -2.2997 3.7706 0.4512 H 0 0 0 0 0 0 -2.3550 1.3049 0.1577 H 0 0 0 0 0 0 -0.2999 0.0841 -0.5270 H 0 0 0 0 0 0 1.8812 3.8054 -0.6052 H 0 0 0 0 0 0 2.8405 1.6820 -0.9630 H 0 0 0 0 0 0 -3.3729 7.4418 -0.9215 H 0 0 0 0 0 0 -2.3055 7.4526 -2.3248 H 0 0 0 0 0 0 -4.5842 5.4809 -1.8551 H 0 0 0 0 0 0 -2.7493 5.8528 -4.2722 H 0 0 0 0 0 0 -2.7786 4.4744 -3.2086 H 0 0 0 0 0 0 -5.0654 3.8756 -3.9080 H 0 0 0 0 0 0 -4.0177 4.0254 -5.3017 H 0 0 0 0 0 0 -6.6954 5.8413 -3.3939 H 0 0 0 0 0 0 -6.6817 7.2176 -4.4766 H 0 0 0 0 0 0 -5.4653 7.7236 -2.3652 H 0 0 0 0 0 0 -4.4195 7.8681 -3.7520 H 0 0 0 0 0 0 -6.9846 4.2293 -5.5271 H 0 0 0 0 0 0 -7.1728 5.7969 -6.2782 H 0 0 0 0 0 0 -5.5888 6.5446 -8.1602 H 0 0 0 0 0 0 -4.4901 5.7500 -10.2283 H 0 0 0 0 0 0 -4.0611 3.3281 -10.5689 H 0 0 0 0 0 0 -4.7412 1.6841 -8.8361 H 0 0 0 0 0 0 -5.8397 2.4466 -6.7547 H 0 0 0 0 0 0 -5.4262 5.6120 -5.0781 N 0 3 0 0 0 0 -4.8574 6.2227 -5.6485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 54 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 54 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03993327 > 37.2871 > 0.00010696 > 1 > ZINC03993327-3252 $$$$ ZINC03993328 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.7037 -2.3864 8.5116 C 0 0 0 0 0 0 3.3209 -2.9794 7.1708 C 0 0 0 0 0 0 2.5276 -4.1432 7.1167 C 0 0 0 0 0 0 2.1821 -4.7063 5.8731 C 0 0 0 0 0 0 2.6186 -4.1063 4.6720 C 0 0 0 0 0 0 3.4248 -2.9461 4.7311 C 0 0 0 0 0 0 3.7725 -2.3844 5.9754 C 0 0 0 0 0 0 2.2677 -4.6965 3.4330 N 0 0 0 0 0 0 1.8445 -4.0351 2.3470 C 0 0 0 0 0 0 1.5604 -4.8920 1.3716 N 0 0 0 0 0 0 1.8186 -6.1329 1.9364 N 0 0 0 0 0 0 2.2241 -6.0231 3.1711 N 0 0 0 0 0 0 1.7178 -2.6905 2.3370 O 0 0 0 0 0 0 1.0950 -2.1535 1.1794 C 0 0 0 0 0 0 0.9756 -0.6285 1.3388 C 0 0 0 0 0 0 0.1918 -0.0007 0.1731 C 0 0 0 0 0 0 0.1000 1.5293 0.3117 C 0 0 0 0 0 0 2.2295 1.5785 1.5561 C 0 0 0 0 0 0 2.3545 0.0487 1.4414 C 0 0 0 0 0 0 1.3912 3.6305 0.4251 C 0 0 0 0 0 0 2.7513 4.2300 0.1246 C 0 0 0 0 0 0 3.5418 4.7633 1.1666 C 0 0 0 0 0 0 4.8122 5.3008 0.8846 C 0 0 0 0 0 0 5.2955 5.3119 -0.4373 C 0 0 0 0 0 0 4.5067 4.7906 -1.4800 C 0 0 0 0 0 0 3.2359 4.2518 -1.2019 C 0 0 0 0 0 0 4.6051 -2.8680 8.8921 H 0 0 0 0 0 0 3.8955 -1.3163 8.4297 H 0 0 0 0 0 0 2.9064 -2.5294 9.2418 H 0 0 0 0 0 0 2.1881 -4.6154 8.0281 H 0 0 0 0 0 0 1.5809 -5.6045 5.8424 H 0 0 0 0 0 0 3.7960 -2.4925 3.8246 H 0 0 0 0 0 0 4.3982 -1.5042 6.0111 H 0 0 0 0 0 0 0.1020 -2.5924 1.0595 H 0 0 0 0 0 0 1.6733 -2.3997 0.2864 H 0 0 0 0 0 0 0.4252 -0.4388 2.2628 H 0 0 0 0 0 0 -0.8140 -0.4241 0.1345 H 0 0 0 0 0 0 0.6626 -0.2625 -0.7766 H 0 0 0 0 0 0 -0.4269 1.9343 -0.5544 H 0 0 0 0 0 0 -0.4959 1.7886 1.1894 H 0 0 0 0 0 0 1.7527 1.8435 2.5018 H 0 0 0 0 0 0 3.2329 2.0061 1.5826 H 0 0 0 0 0 0 2.8925 -0.3358 2.3102 H 0 0 0 0 0 0 2.9640 -0.2122 0.5742 H 0 0 0 0 0 0 0.6971 3.9852 -0.3394 H 0 0 0 0 0 0 1.0119 3.9986 1.3805 H 0 0 0 0 0 0 3.1870 4.7729 2.1880 H 0 0 0 0 0 0 5.4183 5.7135 1.6798 H 0 0 0 0 0 0 6.2690 5.7309 -0.6533 H 0 0 0 0 0 0 4.8792 4.8142 -2.4954 H 0 0 0 0 0 0 2.6435 3.8700 -2.0218 H 0 0 0 0 0 0 1.4490 2.1464 0.4212 N 0 3 0 0 0 0 1.9538 1.9048 -0.4206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 52 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03993328 > 56.3734 > 7.68953e-05 > 1 > ZINC03993328-3253 $$$$ ZINC03993904 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.9352 9.3560 2.7505 C 0 0 0 0 0 0 1.6397 8.6063 3.3089 C 0 0 0 0 0 0 3.1517 7.0431 2.0690 C 0 0 2 0 0 0 2.1990 6.5097 2.0927 H 0 0 0 0 0 0 4.1550 6.0718 2.6814 C 0 0 0 0 0 0 5.5488 6.2543 2.5194 C 0 0 0 0 0 0 6.4563 5.3537 3.1084 C 0 0 0 0 0 0 5.9812 4.2668 3.8645 C 0 0 0 0 0 0 4.5973 4.0780 4.0307 C 0 0 0 0 0 0 3.6873 4.9774 3.4443 C 0 0 0 0 0 0 3.4080 7.3768 0.5598 C 0 0 2 0 0 0 4.3094 7.9845 0.4807 H 0 0 0 0 0 0 2.2467 8.1682 -0.0971 C 0 0 0 0 0 0 2.5260 8.4923 -1.5741 C 0 0 0 0 0 0 2.8044 7.2187 -2.3819 C 0 0 0 0 0 0 3.9548 6.4139 -1.7604 C 0 0 0 0 0 0 3.6974 6.0952 -0.2753 C 0 0 2 0 0 0 4.5979 5.6201 0.1144 H 0 0 0 0 0 0 2.5820 5.2149 -0.1736 O 0 0 0 0 0 0 2.7574 3.8911 0.0455 C 0 0 0 0 0 0 3.8606 3.3633 0.1753 O 0 0 0 0 0 0 1.4676 3.1591 0.1801 C 0 0 0 0 0 0 1.4768 1.8233 0.6370 C 0 0 0 0 0 0 0.2720 1.1098 0.7862 C 0 0 0 0 0 0 -0.9646 1.7070 0.4761 C 0 0 0 0 0 0 -0.9778 3.0448 0.0113 C 0 0 0 0 0 0 0.2264 3.7628 -0.1338 C 0 0 0 0 0 0 -2.0904 0.9340 0.6513 O 0 0 0 0 0 0 -3.3425 1.4663 0.2441 C 0 0 0 0 0 0 3.6522 9.9113 1.8563 H 0 0 0 0 0 0 3.9069 10.0531 3.5894 H 0 0 0 0 0 0 4.9719 9.0386 2.6397 H 0 0 0 0 0 0 1.0510 7.7545 3.6539 H 0 0 0 0 0 0 1.6182 9.3513 4.1059 H 0 0 0 0 0 0 1.1350 9.0340 2.4432 H 0 0 0 0 0 0 5.9477 7.0664 1.9296 H 0 0 0 0 0 0 7.5215 5.4849 2.9733 H 0 0 0 0 0 0 6.6789 3.5690 4.3076 H 0 0 0 0 0 0 4.2367 3.2326 4.6012 H 0 0 0 0 0 0 2.6293 4.7971 3.5776 H 0 0 0 0 0 0 2.0681 9.1099 0.4165 H 0 0 0 0 0 0 1.3188 7.5978 -0.0265 H 0 0 0 0 0 0 3.3772 9.1704 -1.6550 H 0 0 0 0 0 0 1.6754 9.0209 -2.0081 H 0 0 0 0 0 0 3.0461 7.4756 -3.4144 H 0 0 0 0 0 0 1.9044 6.6029 -2.4256 H 0 0 0 0 0 0 4.8836 6.9781 -1.8545 H 0 0 0 0 0 0 4.1087 5.4899 -2.3204 H 0 0 0 0 0 0 2.4113 1.3347 0.8771 H 0 0 0 0 0 0 0.2942 0.0877 1.1366 H 0 0 0 0 0 0 -1.9019 3.5400 -0.2450 H 0 0 0 0 0 0 0.1809 4.7766 -0.5031 H 0 0 0 0 0 0 -4.1194 0.7183 0.4025 H 0 0 0 0 0 0 -3.6099 2.3474 0.8285 H 0 0 0 0 0 0 -3.3422 1.7210 -0.8167 H 0 0 0 0 0 0 3.0357 8.2017 3.0055 N 0 3 0 0 0 0 3.3729 7.8016 3.8729 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 56 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 3 56 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03993904 > 3_S_56_5_11_4 > 11_S_17_3_13_12 > 17_S_19_11_16_18 > 51.1621 > 4.61591e-05 > 1 > 3_S_56_5_11_4 > 11_S_17_3_13_12 > 17_S_19_11_16_18 > 3_S_56_5_11_4 > 11_S_17_3_13_12 > 17_S_19_11_16_18 > ZINC03993904-3254 $$$$ ZINC03994701 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 10.6868 -2.3773 -2.5038 C 0 0 0 0 0 0 9.6508 -1.9598 -3.3815 O 0 0 0 0 0 0 8.3549 -1.9828 -2.9172 C 0 0 0 0 0 0 7.9813 -2.3651 -1.6070 C 0 0 0 0 0 0 6.6269 -2.3533 -1.2220 C 0 0 0 0 0 0 5.6191 -1.9590 -2.1306 C 0 0 0 0 0 0 5.9893 -1.5874 -3.4471 C 0 0 0 0 0 0 7.3487 -1.5978 -3.8231 C 0 0 0 0 0 0 4.9528 -1.1755 -4.4754 C 0 0 0 0 0 0 3.5400 -1.6527 -4.1081 C 0 0 0 0 0 0 3.1329 -1.3551 -2.6422 C 0 0 0 0 0 0 4.1975 -1.9565 -1.6832 C 0 0 0 0 0 0 3.8465 -2.3238 -0.5625 O 0 0 0 0 0 0 1.7172 -1.9578 -2.4015 C 0 0 0 0 0 0 1.0226 -1.5148 -1.0918 C 0 0 0 0 0 0 2.3783 0.5429 -1.0586 C 0 0 0 0 0 0 3.0251 0.1745 -2.4103 C 0 0 0 0 0 0 0.3097 0.3818 0.3109 C 0 0 0 0 0 0 -0.1758 1.8419 0.2614 C 0 0 0 0 0 0 -0.9893 2.2397 1.5023 C 0 0 0 0 0 0 -1.4527 3.6789 1.4158 C 0 0 0 0 0 0 -0.6403 4.7163 1.9209 C 0 0 0 0 0 0 -1.0668 6.0554 1.8300 C 0 0 0 0 0 0 -2.3051 6.3622 1.2343 C 0 0 0 0 0 0 -3.1185 5.3293 0.7304 C 0 0 0 0 0 0 -2.6938 3.9895 0.8203 C 0 0 0 0 0 0 10.7471 -1.7355 -1.6240 H 0 0 0 0 0 0 10.5495 -3.4125 -2.1883 H 0 0 0 0 0 0 11.6438 -2.3157 -3.0220 H 0 0 0 0 0 0 8.7161 -2.6726 -0.8783 H 0 0 0 0 0 0 6.3688 -2.6526 -0.2154 H 0 0 0 0 0 0 7.6370 -1.3119 -4.8249 H 0 0 0 0 0 0 4.9786 -0.0895 -4.5736 H 0 0 0 0 0 0 5.2325 -1.5762 -5.4516 H 0 0 0 0 0 0 3.5000 -2.7321 -4.2706 H 0 0 0 0 0 0 2.8252 -1.2244 -4.8119 H 0 0 0 0 0 0 1.7757 -3.0485 -2.4174 H 0 0 0 0 0 0 1.0690 -1.6959 -3.2394 H 0 0 0 0 0 0 1.4792 -1.9769 -0.2163 H 0 0 0 0 0 0 -0.0046 -1.8835 -1.1071 H 0 0 0 0 0 0 2.3366 1.6299 -0.9882 H 0 0 0 0 0 0 3.0015 0.2114 -0.2256 H 0 0 0 0 0 0 4.0158 0.6321 -2.4577 H 0 0 0 0 0 0 2.4565 0.6326 -3.2211 H 0 0 0 0 0 0 0.9539 0.2189 1.1777 H 0 0 0 0 0 0 -0.5647 -0.2550 0.4601 H 0 0 0 0 0 0 0.6673 2.5281 0.1774 H 0 0 0 0 0 0 -0.7924 1.9996 -0.6251 H 0 0 0 0 0 0 -1.8617 1.5941 1.6163 H 0 0 0 0 0 0 -0.3950 2.1134 2.4090 H 0 0 0 0 0 0 0.3100 4.4959 2.3852 H 0 0 0 0 0 0 -0.4473 6.8499 2.2217 H 0 0 0 0 0 0 -2.6339 7.3900 1.1692 H 0 0 0 0 0 0 -4.0714 5.5674 0.2793 H 0 0 0 0 0 0 -3.3311 3.2074 0.4337 H 0 0 0 0 0 0 1.0120 -0.0357 -0.9337 N 0 3 0 0 0 0 0.4660 0.3252 -1.7042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 56 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03994701 > 61.5247 > 7.06781e-05 > 1 > ZINC03994701-3255 $$$$ ZINC03994804 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.8471 -11.4076 -2.4119 C 0 0 0 0 0 0 2.8608 -10.2814 -2.3809 C 0 0 0 0 0 0 2.5156 -9.0068 -2.8723 C 0 0 0 0 0 0 3.4584 -7.9619 -2.8525 C 0 0 0 0 0 0 4.7532 -8.1858 -2.3361 C 0 0 0 0 0 0 5.1014 -9.4665 -1.8546 C 0 0 0 0 0 0 4.1565 -10.5099 -1.8765 C 0 0 0 0 0 0 5.7645 -7.0575 -2.2891 C 0 0 0 0 0 0 7.1270 -5.7194 -0.7237 C 0 0 0 0 0 0 7.2808 -5.2359 0.7304 C 0 0 0 0 0 0 6.0605 -4.5965 1.2182 N 0 0 0 0 0 0 4.7752 -5.2665 0.9657 C 0 0 0 0 0 0 4.6575 -5.7475 -0.4899 C 0 0 0 0 0 0 6.0574 -3.2593 0.9473 N 0 0 0 0 0 0 5.4635 -2.4173 1.7283 C 0 0 0 0 0 0 4.8013 -2.7180 2.9852 C 0 0 0 0 0 0 3.8899 -1.8867 3.5309 C 0 0 0 0 0 0 3.4055 -0.6099 2.9776 C 0 0 0 0 0 0 3.9869 0.5765 3.4742 C 0 0 0 0 0 0 3.5192 1.8366 3.0580 C 0 0 0 0 0 0 2.4448 1.9225 2.1554 C 0 0 0 0 0 0 1.8424 0.7459 1.6719 C 0 0 0 0 0 0 2.3111 -0.5261 2.0711 C 0 0 0 0 0 0 1.6423 -1.7236 1.5284 N 0 3 0 0 0 0 0.4174 -1.7496 1.5527 O 0 0 0 0 0 0 2.3334 -2.6080 1.0285 O 0 5 0 0 0 0 1.9115 -11.9473 -3.3573 H 0 0 0 0 0 0 2.0219 -12.1160 -1.6015 H 0 0 0 0 0 0 0.8317 -11.0238 -2.3066 H 0 0 0 0 0 0 1.5260 -8.8307 -3.2723 H 0 0 0 0 0 0 3.1718 -6.9943 -3.2409 H 0 0 0 0 0 0 6.0919 -9.6717 -1.4736 H 0 0 0 0 0 0 4.4291 -11.4914 -1.5125 H 0 0 0 0 0 0 5.5023 -6.2750 -3.0041 H 0 0 0 0 0 0 6.7260 -7.4609 -2.6126 H 0 0 0 0 0 0 7.1174 -4.8548 -1.3907 H 0 0 0 0 0 0 7.9974 -6.3178 -0.9977 H 0 0 0 0 0 0 8.1250 -4.5481 0.8200 H 0 0 0 0 0 0 7.5058 -6.0772 1.3878 H 0 0 0 0 0 0 4.6996 -6.1147 1.6477 H 0 0 0 0 0 0 3.9362 -4.6146 1.2120 H 0 0 0 0 0 0 4.5156 -4.8847 -1.1435 H 0 0 0 0 0 0 3.7611 -6.3616 -0.5830 H 0 0 0 0 0 0 5.4357 -1.3628 1.4505 H 0 0 0 0 0 0 5.0509 -3.6339 3.5001 H 0 0 0 0 0 0 3.4459 -2.1735 4.4745 H 0 0 0 0 0 0 4.7970 0.5234 4.1883 H 0 0 0 0 0 0 3.9750 2.7382 3.4435 H 0 0 0 0 0 0 2.0757 2.8897 1.8430 H 0 0 0 0 0 0 1.0083 0.8151 0.9879 H 0 0 0 0 0 0 5.8725 -6.4992 -0.9187 N 0 3 0 0 0 0 5.9320 -7.2989 -0.3047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 51 52 1 0 0 0 M CHG 3 24 1 26 -1 51 1 M END > ZINC03994804 > 70.599 > 8.98092e-05 > 1 > ZINC03994804-3256 $$$$ ZINC03994808 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.8037 1.7246 -0.6440 C 0 0 0 0 0 0 -0.4208 1.0834 -0.3925 C 0 0 0 0 0 0 -1.5382 1.8702 -0.0673 C 0 0 0 0 0 0 -1.4950 3.2163 0.0029 N 0 0 0 0 0 0 -0.3150 3.8268 -0.2262 C 0 0 0 0 0 0 0.8578 3.1270 -0.5630 C 0 0 0 0 0 0 -0.3194 5.3375 -0.1088 C 0 0 0 0 0 0 -1.1280 5.9898 -1.2379 C 0 0 0 0 0 0 -1.1356 7.5188 -1.1665 C 0 0 0 0 0 0 -2.0285 7.9839 -2.1716 O 0 0 0 0 0 0 -2.2411 9.3439 -2.2863 C 0 0 0 0 0 0 -3.2548 9.8350 -3.1606 C 0 0 0 0 0 0 -3.4296 11.1603 -3.3623 N 0 0 0 0 0 0 -2.6202 11.9941 -2.6675 C 0 0 0 0 0 0 -1.6319 11.5088 -1.7829 C 0 0 0 0 0 0 -1.4332 10.1842 -1.5933 N 0 0 0 0 0 0 -4.0925 9.0133 -3.8398 N 0 0 0 0 0 0 -4.7405 7.8580 -3.2197 C 0 0 0 0 0 0 -4.5009 6.5900 -4.0541 C 0 0 0 0 0 0 -4.2552 7.9916 -6.0831 C 0 0 0 0 0 0 -4.4620 9.2592 -5.2327 C 0 0 0 0 0 0 1.6857 1.1515 -0.8910 H 0 0 0 0 0 0 -0.5020 0.0073 -0.4378 H 0 0 0 0 0 0 -2.4939 1.4087 0.1331 H 0 0 0 0 0 0 1.7879 3.6464 -0.7431 H 0 0 0 0 0 0 -0.7373 5.6083 0.8618 H 0 0 0 0 0 0 0.7066 5.7070 -0.1175 H 0 0 0 0 0 0 -0.7284 5.6716 -2.2011 H 0 0 0 0 0 0 -2.1540 5.6233 -1.1905 H 0 0 0 0 0 0 -1.4739 7.8504 -0.1830 H 0 0 0 0 0 0 -0.1278 7.9060 -1.3279 H 0 0 0 0 0 0 -2.7619 13.0547 -2.8157 H 0 0 0 0 0 0 -0.9942 12.1863 -1.2338 H 0 0 0 0 0 0 -4.4079 7.7077 -2.1913 H 0 0 0 0 0 0 -5.8096 8.0651 -3.1456 H 0 0 0 0 0 0 -5.0573 5.7502 -3.6348 H 0 0 0 0 0 0 -3.4441 6.3170 -4.0193 H 0 0 0 0 0 0 -4.6444 8.1446 -7.0910 H 0 0 0 0 0 0 -3.1870 7.7907 -6.1858 H 0 0 0 0 0 0 -5.5018 9.5893 -5.2683 H 0 0 0 0 0 0 -3.8703 10.0759 -5.6526 H 0 0 0 0 0 0 -4.9105 6.8167 -5.4600 N 0 3 0 0 0 0 -5.9061 6.9831 -5.4651 H 0 0 0 0 0 0 -4.7083 5.9909 -6.0044 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 42 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03994808 > 14.4552 > 7.71343e-05 > 1 > ZINC03994808-3257 $$$$ ZINC03994816 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.2262 2.8829 1.0945 C 0 0 0 0 0 0 -1.1178 1.4101 0.7536 C 0 0 0 0 0 0 -2.1469 0.7749 0.0306 C 0 0 0 0 0 0 -2.0525 -0.5951 -0.2784 C 0 0 0 0 0 0 -0.9240 -1.3376 0.1318 C 0 0 0 0 0 0 0.1010 -0.7025 0.8661 C 0 0 0 0 0 0 0.0036 0.6677 1.1742 C 0 0 0 0 0 0 -0.8057 -2.8075 -0.2200 C 0 0 0 0 0 0 -0.4072 -2.4721 -2.6525 C 0 0 0 0 0 0 0.5888 -2.6674 -3.8141 C 0 0 0 0 0 0 1.0895 -4.0391 -3.8616 N 0 0 0 0 0 0 1.6024 -4.6008 -2.6029 C 0 0 0 0 0 0 0.5857 -4.4202 -1.4615 C 0 0 0 0 0 0 0.2163 -4.8377 -4.5404 N 0 0 0 0 0 0 0.5845 -5.9858 -4.9925 C 0 0 0 0 0 0 -0.3252 -6.8813 -5.6627 C 0 0 0 0 0 0 -0.1326 -8.2170 -5.7024 C 0 0 0 0 0 0 0.9234 -9.0052 -5.0369 C 0 0 0 0 0 0 1.7839 -9.7546 -5.8674 C 0 0 0 0 0 0 2.8289 -10.5211 -5.3197 C 0 0 0 0 0 0 3.0213 -10.5519 -3.9278 C 0 0 0 0 0 0 2.1578 -9.8253 -3.0871 C 0 0 0 0 0 0 1.0963 -9.0612 -3.6228 C 0 0 0 0 0 0 0.2094 -8.3417 -2.6883 N 0 3 0 0 0 0 -1.0035 -8.4087 -2.8451 O 0 0 0 0 0 0 0.7408 -7.6879 -1.7929 O 0 5 0 0 0 0 -1.7347 3.0123 2.0504 H 0 0 0 0 0 0 -0.2401 3.3429 1.1672 H 0 0 0 0 0 0 -1.7905 3.4213 0.3322 H 0 0 0 0 0 0 -3.0160 1.3381 -0.2820 H 0 0 0 0 0 0 -2.8582 -1.0623 -0.8278 H 0 0 0 0 0 0 0.9654 -1.2519 1.2117 H 0 0 0 0 0 0 0.7877 1.1491 1.7431 H 0 0 0 0 0 0 -0.4389 -3.3325 0.6642 H 0 0 0 0 0 0 -1.7875 -3.2303 -0.4433 H 0 0 0 0 0 0 -1.3421 -2.9817 -2.8938 H 0 0 0 0 0 0 -0.6433 -1.4108 -2.5674 H 0 0 0 0 0 0 1.4421 -1.9972 -3.6988 H 0 0 0 0 0 0 0.1245 -2.4053 -4.7679 H 0 0 0 0 0 0 2.5293 -4.0793 -2.3585 H 0 0 0 0 0 0 1.8834 -5.6473 -2.7165 H 0 0 0 0 0 0 1.0360 -4.7442 -0.5218 H 0 0 0 0 0 0 -0.2741 -5.0706 -1.6365 H 0 0 0 0 0 0 1.6052 -6.3568 -4.8827 H 0 0 0 0 0 0 -1.1841 -6.4547 -6.1610 H 0 0 0 0 0 0 -0.8526 -8.8041 -6.2568 H 0 0 0 0 0 0 1.6505 -9.7361 -6.9404 H 0 0 0 0 0 0 3.4830 -11.0864 -5.9695 H 0 0 0 0 0 0 3.8232 -11.1421 -3.5059 H 0 0 0 0 0 0 2.2989 -9.8665 -2.0165 H 0 0 0 0 0 0 0.1212 -3.0076 -1.3613 N 0 3 0 0 0 0 0.9369 -2.4526 -1.1467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 51 52 1 0 0 0 M CHG 3 24 1 26 -1 51 1 M END > ZINC03994816 > 68.6883 > 9.98298e-05 > 1 > ZINC03994816-3258 $$$$ ZINC03994930 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 0.5925 5.1196 1.2257 C 0 0 0 0 0 0 0.6760 3.7230 1.0007 C 0 0 0 0 0 0 -0.4076 2.9242 1.4091 C 0 0 0 0 0 0 -1.4808 3.5520 2.0340 C 0 0 0 0 0 0 -1.6403 4.9244 2.2928 C 0 0 0 0 0 0 -0.5443 5.7026 1.8499 C 0 0 0 0 0 0 -2.7637 5.4652 2.8736 O 0 0 0 0 0 0 -3.6180 4.5114 3.5053 C 0 0 0 0 0 0 -3.7931 3.2594 2.6196 C 0 0 0 0 0 0 -2.4972 2.6267 2.3646 N 0 0 0 0 0 0 -2.2561 1.4302 1.5736 C 0 0 2 0 0 0 -2.5534 0.5332 2.1204 H 0 0 0 0 0 0 -0.7246 1.4493 1.3688 C 0 0 1 0 0 0 -0.2498 1.0282 2.2579 H 0 0 0 0 0 0 -0.2171 0.6772 0.1370 C 0 0 0 0 0 0 -2.4263 0.6512 -0.8792 C 0 0 0 0 0 0 -3.0283 1.5170 0.2328 C 0 0 0 0 0 0 -0.4042 0.4354 -2.3183 C 0 0 0 0 0 0 -0.8432 1.1925 -3.5835 C 0 0 0 0 0 0 -0.1681 0.6680 -4.8693 C 0 0 0 0 0 0 -0.6657 1.3809 -6.1372 C 0 0 0 0 0 0 -1.2667 2.4492 -6.0071 O 0 0 0 0 0 0 -0.4154 0.7014 -7.4520 C 0 0 0 0 0 0 0.7147 -0.1473 -7.5726 C 0 0 0 0 0 0 1.0094 -0.8013 -8.7841 C 0 0 0 0 0 0 0.1815 -0.6149 -9.9020 C 0 0 0 0 0 0 -0.9371 0.2312 -9.8084 C 0 0 0 0 0 0 -1.2411 0.8966 -8.6009 C 0 0 0 0 0 0 -2.3320 1.6838 -8.5883 N 0 0 0 0 0 0 0.4629 -1.2470 -11.0646 F 0 0 0 0 0 0 1.4103 5.7600 0.9248 H 0 0 0 0 0 0 1.5565 3.2983 0.5412 H 0 0 0 0 0 0 -0.5745 6.7722 2.0012 H 0 0 0 0 0 0 -3.2008 4.2401 4.4764 H 0 0 0 0 0 0 -4.5849 4.9777 3.6955 H 0 0 0 0 0 0 -4.4521 2.5458 3.1157 H 0 0 0 0 0 0 -4.2727 3.5411 1.6816 H 0 0 0 0 0 0 -0.2899 -0.3956 0.3258 H 0 0 0 0 0 0 0.8429 0.8921 -0.0076 H 0 0 0 0 0 0 -3.0021 0.8136 -1.7906 H 0 0 0 0 0 0 -2.5251 -0.4084 -0.6352 H 0 0 0 0 0 0 -3.0467 2.5488 -0.1243 H 0 0 0 0 0 0 -4.0728 1.2453 0.3950 H 0 0 0 0 0 0 0.6844 0.4930 -2.2581 H 0 0 0 0 0 0 -0.6504 -0.6257 -2.3957 H 0 0 0 0 0 0 -1.9244 1.1289 -3.7141 H 0 0 0 0 0 0 -0.6119 2.2540 -3.4718 H 0 0 0 0 0 0 0.9122 0.7990 -4.8058 H 0 0 0 0 0 0 -0.3604 -0.3993 -4.9841 H 0 0 0 0 0 0 1.3872 -0.3066 -6.7440 H 0 0 0 0 0 0 1.8731 -1.4455 -8.8658 H 0 0 0 0 0 0 -1.5589 0.3588 -10.6826 H 0 0 0 0 0 0 -2.4115 2.3788 -7.8527 H 0 0 0 0 0 0 -2.7558 1.9599 -9.4643 H 0 0 0 0 0 0 -0.9974 1.0100 -1.0803 N 0 3 2 0 0 0 -0.9507 2.0181 -1.1698 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 55 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03994930 > 11_S_10_13_17_12 > 13_R_11_15_3_14 > 55_S_15_16_18_56 > 109.658 > 6.75054e-05 > 1 > 11_S_10_13_17_12 > 13_R_11_15_3_14 > 55_S_15_16_18_56 > 11_S_10_13_17_12 > 13_R_11_15_3_14 > 55_S_15_16_18_56 > ZINC03994930-3259 $$$$ ZINC03994986 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.1733 5.4206 0.0325 C 0 0 0 0 0 0 2.2308 4.0018 0.0563 O 0 0 0 0 0 0 1.0466 3.2999 0.0257 C 0 0 0 0 0 0 1.1381 1.8956 0.0631 C 0 0 0 0 0 0 -0.0203 1.0956 0.0360 C 0 0 0 0 0 0 -1.3003 1.6879 -0.0299 C 0 0 0 0 0 0 -1.3964 3.0977 -0.0676 C 0 0 0 0 0 0 -0.2360 3.8974 -0.0398 C 0 0 0 0 0 0 -2.4994 0.8463 -0.0621 C 0 0 0 0 0 0 -3.7517 1.2968 -0.2259 N 0 0 0 0 0 0 -4.0247 2.2613 -0.3470 H 0 0 0 0 0 0 -4.6318 0.2680 -0.2130 N 0 0 0 0 0 0 -3.8135 -0.7629 -0.0248 C 0 0 0 0 0 0 -2.4842 -0.4813 0.0648 N 0 0 0 0 0 0 -4.3222 -2.1516 0.0622 C 0 0 0 0 0 0 -3.4357 -3.2476 0.1715 C 0 0 0 0 0 0 -3.9158 -4.5689 0.2537 C 0 0 0 0 0 0 -5.2992 -4.8196 0.2225 C 0 0 0 0 0 0 -6.2029 -3.7430 0.1103 C 0 0 0 0 0 0 -5.7105 -2.4220 0.0380 C 0 0 0 0 0 0 -7.6963 -3.9943 0.0483 C 0 0 0 0 0 0 -7.6395 -4.9023 -2.2830 C 0 0 0 0 0 0 -8.6672 -4.9945 -3.4078 C 0 0 0 0 0 0 -9.9945 -4.8002 -2.6787 C 0 0 0 0 0 0 -9.6597 -3.8824 -1.4938 C 0 0 0 0 0 0 3.1862 5.8219 0.0672 H 0 0 0 0 0 0 1.7059 5.7856 -0.8830 H 0 0 0 0 0 0 1.6344 5.8126 0.8961 H 0 0 0 0 0 0 2.1109 1.4281 0.1140 H 0 0 0 0 0 0 0.0797 0.0201 0.0665 H 0 0 0 0 0 0 -2.3565 3.5872 -0.1139 H 0 0 0 0 0 0 -0.3545 4.9698 -0.0688 H 0 0 0 0 0 0 -2.3689 -3.0703 0.1982 H 0 0 0 0 0 0 -3.2147 -5.3875 0.3451 H 0 0 0 0 0 0 -5.6487 -5.8406 0.2919 H 0 0 0 0 0 0 -6.3961 -1.5891 -0.0319 H 0 0 0 0 0 0 -7.9372 -4.9727 0.4689 H 0 0 0 0 0 0 -8.1987 -3.2527 0.6726 H 0 0 0 0 0 0 -6.6456 -4.6335 -2.6461 H 0 0 0 0 0 0 -7.5599 -5.8701 -1.7834 H 0 0 0 0 0 0 -8.6166 -5.9391 -3.9528 H 0 0 0 0 0 0 -8.5127 -4.1892 -4.1286 H 0 0 0 0 0 0 -10.3550 -5.7630 -2.3108 H 0 0 0 0 0 0 -10.7723 -4.3897 -3.3254 H 0 0 0 0 0 0 -10.1680 -4.2270 -0.5907 H 0 0 0 0 0 0 -9.9937 -2.8611 -1.6850 H 0 0 0 0 0 0 -8.1826 -3.8898 -1.3483 N 0 3 0 0 0 0 -7.8569 -2.9957 -1.6909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03994986 > 58.4715 > 8.09584e-05 > 1 > ZINC03994986-3260 $$$$ ZINC03994987 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -9.2879 -6.1201 -0.8002 C 0 0 0 0 0 0 -9.5789 -4.6193 -0.9643 C 0 0 0 0 0 0 -8.6475 -2.6062 -2.0817 C 0 0 0 0 0 0 -8.9209 -2.9057 -3.5649 C 0 0 0 0 0 0 -7.5044 -3.5742 -0.1059 C 0 0 0 0 0 0 -6.0521 -3.4312 -0.5169 C 0 0 0 0 0 0 -5.2812 -4.5786 -0.7963 C 0 0 0 0 0 0 -3.9404 -4.4386 -1.1963 C 0 0 0 0 0 0 -3.3701 -3.1568 -1.3176 C 0 0 0 0 0 0 -4.1201 -1.9917 -1.0366 C 0 0 0 0 0 0 -5.4652 -2.1520 -0.6293 C 0 0 0 0 0 0 -3.5162 -0.6449 -1.1649 C 0 0 0 0 0 0 -2.2069 -0.4777 -1.5007 N 0 0 0 0 0 0 -2.1146 0.8528 -1.4972 C 0 0 0 0 0 0 -3.2937 1.4134 -1.1917 N 0 0 0 0 0 0 -3.4828 2.4032 -1.1283 H 0 0 0 0 0 0 -4.2305 0.4603 -0.9760 N 0 0 0 0 0 0 -0.8842 1.5912 -1.7937 C 0 0 0 0 0 0 0.2737 0.9002 -2.2124 C 0 0 0 0 0 0 1.4596 1.6012 -2.5038 C 0 0 0 0 0 0 1.5177 3.0026 -2.3840 C 0 0 0 0 0 0 0.3581 3.6990 -1.9637 C 0 0 0 0 0 0 -0.8298 2.9986 -1.6723 C 0 0 0 0 0 0 2.7181 3.6042 -2.6895 O 0 0 0 0 0 0 2.8140 5.0158 -2.5674 C 0 0 0 0 0 0 -8.8540 -6.5481 -1.7051 H 0 0 0 0 0 0 -8.6123 -6.3314 0.0290 H 0 0 0 0 0 0 -10.2114 -6.6667 -0.6009 H 0 0 0 0 0 0 -10.0489 -4.2183 -0.0640 H 0 0 0 0 0 0 -10.3217 -4.5155 -1.7560 H 0 0 0 0 0 0 -9.4846 -2.0643 -1.6373 H 0 0 0 0 0 0 -7.7978 -1.9236 -2.0451 H 0 0 0 0 0 0 -8.0769 -3.4129 -4.0350 H 0 0 0 0 0 0 -9.8095 -3.5185 -3.7173 H 0 0 0 0 0 0 -9.0804 -1.9774 -4.1161 H 0 0 0 0 0 0 -7.5597 -4.3946 0.6108 H 0 0 0 0 0 0 -7.8480 -2.6857 0.4280 H 0 0 0 0 0 0 -5.6967 -5.5723 -0.6994 H 0 0 0 0 0 0 -3.3387 -5.3123 -1.4074 H 0 0 0 0 0 0 -2.3371 -3.0646 -1.6252 H 0 0 0 0 0 0 -6.0434 -1.2675 -0.4008 H 0 0 0 0 0 0 0.2578 -0.1756 -2.3123 H 0 0 0 0 0 0 2.3379 1.0587 -2.8228 H 0 0 0 0 0 0 0.3565 4.7729 -1.8565 H 0 0 0 0 0 0 -1.6924 3.5612 -1.3514 H 0 0 0 0 0 0 2.6314 5.3409 -1.5423 H 0 0 0 0 0 0 3.8213 5.3323 -2.8382 H 0 0 0 0 0 0 2.1184 5.5223 -3.2378 H 0 0 0 0 0 0 -8.3558 -3.8381 -1.2961 N 0 3 0 0 0 0 -7.7856 -4.4177 -1.8970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03994987 > 45.1585 > 8.3459e-05 > 1 > ZINC03994987-3261 $$$$ ZINC03995181 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.1589 9.8122 1.3534 C 0 0 0 0 0 0 1.0757 8.8787 1.8704 C 0 0 0 0 0 0 0.8704 7.5009 1.6626 C 0 0 0 0 0 0 -0.2478 7.0361 0.9363 C 0 0 0 0 0 0 -1.1636 7.9841 0.4244 C 0 0 0 0 0 0 -0.9605 9.3630 0.6290 C 0 0 0 0 0 0 -0.4124 5.5781 0.7819 C 0 0 0 0 0 0 -1.5415 4.8480 0.6550 C 0 0 0 0 0 0 -2.9599 5.3692 0.7402 C 0 0 0 0 0 0 -3.8062 4.0940 0.8776 C 0 0 0 0 0 0 -2.8148 2.9694 0.6232 C 0 0 0 0 0 0 -1.5460 3.4074 0.5090 C 0 0 0 0 0 0 -0.4214 2.6257 0.2687 N 0 0 0 0 0 0 0.3232 2.6642 -0.9880 C 0 0 0 0 0 0 1.8275 2.9226 -0.7613 C 0 0 0 0 0 0 2.3484 2.0139 0.2050 O 0 0 0 0 0 0 1.6884 2.1443 1.4608 C 0 0 0 0 0 0 0.1986 1.7955 1.2964 C 0 0 0 0 0 0 -3.1842 1.5536 0.5034 C 0 0 0 0 0 0 -4.3275 0.9611 0.6120 N 0 0 0 0 0 0 -5.4186 1.6543 0.9089 N 0 0 0 0 0 0 -6.6550 1.1340 1.0404 C 0 0 0 0 0 0 -6.9131 -0.2446 0.8616 C 0 0 0 0 0 0 -8.2201 -0.7497 1.0077 C 0 0 0 0 0 0 -9.2796 0.1182 1.3337 C 0 0 0 0 0 0 -9.0293 1.4921 1.5131 C 0 0 0 0 0 0 -7.7221 1.9968 1.3668 C 0 0 0 0 0 0 0.3143 10.8698 1.5110 H 0 0 0 0 0 0 1.9357 9.2182 2.4291 H 0 0 0 0 0 0 1.5787 6.7957 2.0729 H 0 0 0 0 0 0 -2.0185 7.6741 -0.1525 H 0 0 0 0 0 0 -1.6644 10.0765 0.2260 H 0 0 0 0 0 0 0.5189 5.0387 0.7497 H 0 0 0 0 0 0 -3.0919 6.0451 1.5861 H 0 0 0 0 0 0 -3.2211 5.8881 -0.1815 H 0 0 0 0 0 0 -4.2194 4.0073 1.8836 H 0 0 0 0 0 0 -4.6162 4.0903 0.1471 H 0 0 0 0 0 0 0.1888 1.7084 -1.4956 H 0 0 0 0 0 0 -0.0920 3.4284 -1.6466 H 0 0 0 0 0 0 2.0108 3.9482 -0.4420 H 0 0 0 0 0 0 2.3704 2.7912 -1.6975 H 0 0 0 0 0 0 1.8110 3.1560 1.8507 H 0 0 0 0 0 0 2.1539 1.4686 2.1785 H 0 0 0 0 0 0 -0.3214 1.9272 2.2465 H 0 0 0 0 0 0 0.0925 0.7462 1.0189 H 0 0 0 0 0 0 -2.3238 0.9211 0.2872 H 0 0 0 0 0 0 -5.3303 2.6517 1.0532 H 0 0 0 0 0 0 -6.1114 -0.9235 0.6110 H 0 0 0 0 0 0 -8.4066 -1.8044 0.8689 H 0 0 0 0 0 0 -10.2820 -0.2695 1.4458 H 0 0 0 0 0 0 -9.8401 2.1604 1.7632 H 0 0 0 0 0 0 -7.5483 3.0532 1.5080 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03995181 > 67.1391 > 8.79237e-05 > 1 > ZINC03995181-3262 $$$$ ZINC03995183 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.5155 2.3927 0.2942 C 0 0 0 0 0 0 0.6288 1.7084 -0.5574 C 0 0 0 0 0 0 -0.7175 2.1129 -0.6488 C 0 0 0 0 0 0 -1.1944 3.2097 0.1053 C 0 0 0 0 0 0 -0.2940 3.8860 0.9574 C 0 0 0 0 0 0 1.0524 3.4835 1.0524 C 0 0 0 0 0 0 -2.5959 3.6704 0.0773 C 0 0 0 0 0 0 -3.7262 2.9756 -0.1744 C 0 0 0 0 0 0 -3.8298 1.4792 -0.3997 C 0 0 0 0 0 0 -5.3352 1.1938 -0.2660 C 0 0 0 0 0 0 -5.9485 2.5782 -0.2324 C 0 0 0 0 0 0 -5.0462 3.5730 -0.1684 C 0 0 0 0 0 0 -5.3208 4.9364 -0.1406 N 0 0 0 0 0 0 -5.9189 5.5977 1.0149 C 0 0 0 0 0 0 -5.0446 6.7703 1.4916 C 0 0 0 0 0 0 -4.8450 7.6790 0.4131 O 0 0 0 0 0 0 -4.1363 7.0685 -0.6617 C 0 0 0 0 0 0 -4.9202 5.8549 -1.2048 C 0 0 0 0 0 0 -7.3849 2.7688 -0.2978 C 0 0 0 0 0 0 -8.2393 1.8097 -0.3680 N 0 0 0 0 0 0 -9.5257 2.1395 -0.4290 N 0 0 0 0 0 0 -10.5364 1.2488 -0.5002 C 0 0 0 0 0 0 -10.3096 -0.1473 -0.4974 C 0 0 0 0 0 0 -11.3919 -1.0458 -0.5728 C 0 0 0 0 0 0 -12.7100 -0.5578 -0.6514 C 0 0 0 0 0 0 -12.9433 0.8306 -0.6546 C 0 0 0 0 0 0 -11.8606 1.7291 -0.5793 C 0 0 0 0 0 0 2.5478 2.0816 0.3652 H 0 0 0 0 0 0 0.9807 0.8726 -1.1444 H 0 0 0 0 0 0 -1.3655 1.5809 -1.3249 H 0 0 0 0 0 0 -0.6369 4.7199 1.5525 H 0 0 0 0 0 0 1.7284 4.0105 1.7099 H 0 0 0 0 0 0 -2.7096 4.7230 0.2716 H 0 0 0 0 0 0 -3.4961 1.2312 -1.4067 H 0 0 0 0 0 0 -3.2400 0.9175 0.3257 H 0 0 0 0 0 0 -5.7163 0.6063 -1.1025 H 0 0 0 0 0 0 -5.5631 0.6688 0.6624 H 0 0 0 0 0 0 -6.9105 5.9618 0.7445 H 0 0 0 0 0 0 -6.0525 4.8812 1.8269 H 0 0 0 0 0 0 -4.0857 6.4124 1.8705 H 0 0 0 0 0 0 -5.5356 7.2944 2.3118 H 0 0 0 0 0 0 -3.1385 6.7828 -0.3299 H 0 0 0 0 0 0 -3.9966 7.8033 -1.4548 H 0 0 0 0 0 0 -4.3234 5.3279 -1.9509 H 0 0 0 0 0 0 -5.8201 6.2003 -1.7146 H 0 0 0 0 0 0 -7.6982 3.8132 -0.2838 H 0 0 0 0 0 0 -9.7997 3.1114 -0.4389 H 0 0 0 0 0 0 -9.3047 -0.5393 -0.4375 H 0 0 0 0 0 0 -11.2069 -2.1099 -0.5700 H 0 0 0 0 0 0 -13.5398 -1.2476 -0.7093 H 0 0 0 0 0 0 -13.9537 1.2075 -0.7150 H 0 0 0 0 0 0 -12.0603 2.7901 -0.5832 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03995183 > 65.6595 > 8.71577e-05 > 1 > ZINC03995183-3263 $$$$ ZINC03995187 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.7977 7.6431 -2.3247 C 0 0 0 0 0 0 -1.0149 7.8919 -1.1817 C 0 0 0 0 0 0 -0.0061 6.9843 -0.8064 C 0 0 0 0 0 0 0.2194 5.8197 -1.5729 C 0 0 0 0 0 0 -0.5620 5.5782 -2.7244 C 0 0 0 0 0 0 -1.5694 6.4888 -3.0971 C 0 0 0 0 0 0 1.2899 4.8276 -1.1617 C 0 0 0 0 0 0 1.6099 2.4781 -0.4676 C 0 0 0 0 0 0 0.9303 1.2294 0.1257 C 0 0 0 0 0 0 0.3891 1.5167 1.5343 C 0 0 0 0 0 0 -0.5572 2.7307 1.4753 C 0 0 0 0 0 0 0.1442 3.9543 0.8642 C 0 0 0 0 0 0 -0.2893 0.3452 2.0733 N 0 0 0 0 0 0 -0.5713 0.1579 3.3698 C 0 0 0 0 0 0 -0.2562 0.9860 4.2187 O 0 0 0 0 0 0 -1.2257 -1.1093 3.6552 C 0 0 0 0 0 0 -2.0452 -1.7968 2.8256 C 0 0 0 0 0 0 -2.6111 -1.5234 1.5367 C 0 0 0 0 0 0 -2.6773 -2.3910 0.4776 C 0 0 0 0 0 0 -3.3239 -1.8278 -0.6620 C 0 0 0 0 0 0 -3.7481 -0.5412 -0.4520 C 0 0 0 0 0 0 -3.3683 0.0073 1.1574 S 0 0 0 0 0 0 -2.5681 8.3447 -2.6149 H 0 0 0 0 0 0 -1.1878 8.7862 -0.5981 H 0 0 0 0 0 0 0.5883 7.1998 0.0709 H 0 0 0 0 0 0 -0.3967 4.7059 -3.3412 H 0 0 0 0 0 0 -2.1663 6.3108 -3.9815 H 0 0 0 0 0 0 2.0306 5.3052 -0.5171 H 0 0 0 0 0 0 1.8204 4.5209 -2.0653 H 0 0 0 0 0 0 2.5018 2.7243 0.1125 H 0 0 0 0 0 0 1.9485 2.2517 -1.4803 H 0 0 0 0 0 0 1.6472 0.4068 0.1650 H 0 0 0 0 0 0 0.1213 0.8974 -0.5281 H 0 0 0 0 0 0 1.2313 1.7515 2.1908 H 0 0 0 0 0 0 -1.4514 2.4855 0.8997 H 0 0 0 0 0 0 -0.9071 2.9829 2.4787 H 0 0 0 0 0 0 0.9494 4.2859 1.5229 H 0 0 0 0 0 0 -0.5736 4.7741 0.8119 H 0 0 0 0 0 0 -0.6089 -0.3870 1.4530 H 0 0 0 0 0 0 -1.0156 -1.5448 4.6219 H 0 0 0 0 0 0 -2.3916 -2.7375 3.2304 H 0 0 0 0 0 0 -2.2974 -3.4033 0.4817 H 0 0 0 0 0 0 -3.4689 -2.3877 -1.5757 H 0 0 0 0 0 0 -4.2944 0.1001 -1.1299 H 0 0 0 0 0 0 0.6893 3.6480 -0.4883 N 0 3 0 0 0 0 -0.1030 3.3941 -1.0627 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03995187 > 30.3215 > 0.000123348 > 1 > ZINC03995187-3264 $$$$ ZINC03995191 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.8639 5.1130 2.4538 C 0 0 0 0 0 0 2.8069 7.1178 1.4782 C 0 0 0 0 0 0 2.5369 4.9105 0.3684 C 0 0 0 0 0 0 1.8944 3.5984 0.4557 N 0 0 0 0 0 0 2.0718 2.5396 -0.4553 C 0 0 0 0 0 0 2.8651 2.4997 -1.6195 C 0 0 0 0 0 0 2.8423 1.3184 -2.3925 C 0 0 0 0 0 0 2.0367 0.2202 -2.0094 C 0 0 0 0 0 0 1.2452 0.2804 -0.8414 C 0 0 0 0 0 0 1.2890 1.4537 -0.0613 C 0 0 0 0 0 0 0.5926 1.8459 1.1715 C 0 0 0 0 0 0 -0.1909 1.1950 1.9695 N 0 0 0 0 0 0 -0.3616 -0.1564 1.8658 N 0 0 0 0 0 0 0.5655 -1.0732 2.2091 C 0 0 0 0 0 0 1.7442 -0.7761 2.4039 O 0 0 0 0 0 0 0.1121 -2.5328 2.3261 C 0 0 0 0 0 0 -0.9223 -2.8926 1.2678 C 0 0 0 0 0 0 -2.2937 -2.9412 1.5959 C 0 0 0 0 0 0 -3.2492 -3.2548 0.6096 C 0 0 0 0 0 0 -2.8449 -3.5283 -0.7206 C 0 0 0 0 0 0 -1.4727 -3.4865 -1.0356 C 0 0 0 0 0 0 -0.5150 -3.1774 -0.0519 C 0 0 0 0 0 0 -3.7091 -3.8370 -1.7472 O 0 0 0 0 0 0 -5.0882 -3.9860 -1.4420 C 0 0 0 0 0 0 1.0013 3.2533 1.4003 C 0 0 0 0 0 0 0.6297 3.9974 2.3132 O 0 0 0 0 0 0 4.8229 5.2699 1.9573 H 0 0 0 0 0 0 3.9042 5.5973 3.4308 H 0 0 0 0 0 0 3.7448 4.0424 2.6295 H 0 0 0 0 0 0 1.9100 7.4963 0.9849 H 0 0 0 0 0 0 2.8775 7.6166 2.4464 H 0 0 0 0 0 0 3.6733 7.4103 0.8824 H 0 0 0 0 0 0 3.4944 4.8246 -0.1472 H 0 0 0 0 0 0 1.8967 5.5053 -0.2857 H 0 0 0 0 0 0 3.4725 3.3338 -1.9384 H 0 0 0 0 0 0 3.4377 1.2514 -3.2931 H 0 0 0 0 0 0 2.0225 -0.6727 -2.6195 H 0 0 0 0 0 0 0.6216 -0.5573 -0.5703 H 0 0 0 0 0 0 -1.3211 -0.4717 1.8031 H 0 0 0 0 0 0 0.9780 -3.1884 2.2237 H 0 0 0 0 0 0 -0.2898 -2.7011 3.3256 H 0 0 0 0 0 0 -2.6248 -2.7440 2.6058 H 0 0 0 0 0 0 -4.2888 -3.2830 0.8988 H 0 0 0 0 0 0 -1.1552 -3.7037 -2.0453 H 0 0 0 0 0 0 0.5326 -3.1610 -0.3181 H 0 0 0 0 0 0 -5.2508 -4.7692 -0.7002 H 0 0 0 0 0 0 -5.5202 -3.0512 -1.0825 H 0 0 0 0 0 0 -5.6276 -4.2716 -2.3452 H 0 0 0 0 0 0 2.7405 5.6475 1.6467 N 0 3 0 0 0 0 1.8935 5.4429 2.1790 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 49 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 49 1 0 0 0 4 25 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03995191 > 68.3746 > 0.000148248 > 1 > ZINC03995191-3265 $$$$ ZINC03995286 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.8274 7.4969 -5.8291 C 0 0 0 0 0 0 -2.6466 7.9496 -5.0953 N 0 0 0 0 0 0 -1.8239 8.9087 -5.8304 C 0 0 0 0 0 0 -2.3268 7.4934 -3.8577 C 0 0 0 0 0 0 -3.2782 6.8066 -3.0678 C 0 0 0 0 0 0 -2.9506 6.3371 -1.7815 C 0 0 0 0 0 0 -1.6594 6.5439 -1.2497 C 0 0 0 0 0 0 -0.7021 7.2236 -2.0342 C 0 0 0 0 0 0 -1.0336 7.6916 -3.3201 C 0 0 0 0 0 0 -1.3261 6.0464 0.1588 C 0 0 1 0 0 0 -2.1198 5.3567 0.4413 H 0 0 0 0 0 0 0.0164 5.2896 0.2036 C 0 0 0 0 0 0 0.0784 3.8984 -0.1134 C 0 0 0 0 0 0 -1.0562 3.1589 -0.5420 C 0 0 0 0 0 0 -0.9607 1.7851 -0.8333 C 0 0 0 0 0 0 0.2699 1.1199 -0.7101 C 0 0 0 0 0 0 1.4098 1.8353 -0.3077 C 0 0 0 0 0 0 1.3207 3.2125 -0.0190 C 0 0 0 0 0 0 2.4889 3.8990 0.3544 C 0 0 0 0 0 0 2.4421 5.2729 0.6263 C 0 0 0 0 0 0 1.2223 5.9685 0.5520 C 0 0 0 0 0 0 1.2452 7.3101 0.8321 O 0 0 0 0 0 0 -1.5175 6.5673 2.5850 C 0 0 0 0 0 0 -1.4009 7.6965 3.6199 C 0 0 0 0 0 0 -2.4103 8.6591 3.3516 O 0 0 0 0 0 0 -2.2609 9.2752 2.0800 C 0 0 0 0 0 0 -2.3823 8.2054 0.9817 C 0 0 0 0 0 0 -3.9559 6.4178 -5.7338 H 0 0 0 0 0 0 -4.7254 7.9866 -5.4502 H 0 0 0 0 0 0 -3.7546 7.7122 -6.8962 H 0 0 0 0 0 0 -0.9536 8.4132 -6.2628 H 0 0 0 0 0 0 -2.3763 9.3832 -6.6428 H 0 0 0 0 0 0 -1.4763 9.7088 -5.1758 H 0 0 0 0 0 0 -4.2794 6.6364 -3.4352 H 0 0 0 0 0 0 -3.7086 5.8185 -1.2125 H 0 0 0 0 0 0 0.3001 7.3907 -1.6694 H 0 0 0 0 0 0 -0.2693 8.1940 -3.8940 H 0 0 0 0 0 0 -2.0253 3.6069 -0.6878 H 0 0 0 0 0 0 -1.8333 1.2378 -1.1621 H 0 0 0 0 0 0 0.3433 0.0653 -0.9370 H 0 0 0 0 0 0 2.3560 1.3180 -0.2312 H 0 0 0 0 0 0 3.4324 3.3748 0.4184 H 0 0 0 0 0 0 3.3597 5.7765 0.8965 H 0 0 0 0 0 0 2.1382 7.6429 0.8581 H 0 0 0 0 0 0 -2.4756 6.0578 2.7033 H 0 0 0 0 0 0 -0.7407 5.8248 2.7754 H 0 0 0 0 0 0 -0.4123 8.1588 3.5952 H 0 0 0 0 0 0 -1.5442 7.3028 4.6269 H 0 0 0 0 0 0 -1.3024 9.7941 2.0209 H 0 0 0 0 0 0 -3.0382 10.0307 1.9579 H 0 0 0 0 0 0 -2.2221 8.6947 0.0199 H 0 0 0 0 0 0 -3.3940 7.7962 0.9678 H 0 0 0 0 0 0 -1.3973 7.1092 1.2039 N 0 3 0 0 0 0 -0.4621 7.5128 1.1308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 53 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03995286 > 10_S_53_12_7_11 > 36.0702 > 6.25676e-05 > 1 > 10_S_53_12_7_11 > 10_S_53_12_7_11 > ZINC03995286-3266 $$$$ ZINC03995938 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.3112 -5.4081 -4.3790 C 0 0 0 0 0 0 0.2304 -6.1885 -3.6221 C 0 0 0 0 0 0 0.6588 -6.5337 -2.2053 C 0 0 0 0 0 0 1.2505 -7.7900 -1.9574 C 0 0 0 0 0 0 1.6592 -8.1400 -0.6584 C 0 0 0 0 0 0 1.4780 -7.2322 0.3994 C 0 0 0 0 0 0 0.8918 -5.9751 0.1588 C 0 0 0 0 0 0 0.4771 -5.6104 -1.1480 C 0 0 0 0 0 0 -0.0983 -4.3952 -1.4562 O 0 0 0 0 0 0 -0.2227 -3.4246 -0.4312 C 0 0 0 0 0 0 -0.8384 -2.1846 -1.0931 C 0 0 2 0 0 0 -0.3070 -1.9650 -2.0221 H 0 0 0 0 0 0 -0.8513 -0.9492 -0.1827 C 0 0 0 0 0 0 -2.1741 1.1654 0.1078 C 0 0 2 0 0 0 -1.3073 1.5337 0.6605 H 0 0 0 0 0 0 -3.2405 0.6763 1.1177 C 0 0 0 0 0 0 -4.1354 1.8042 1.6357 C 0 0 0 0 0 0 -4.8669 2.4778 0.4710 C 0 0 0 0 0 0 -3.9083 2.9245 -0.6197 C 0 0 0 0 0 0 -2.6287 2.3297 -0.7702 C 0 0 0 0 0 0 -1.7399 2.8468 -1.7434 C 0 0 0 0 0 0 -2.1355 3.9026 -2.5855 C 0 0 0 0 0 0 -3.4188 4.4612 -2.4565 C 0 0 0 0 0 0 -4.2989 3.9778 -1.4721 C 0 0 0 0 0 0 -2.1973 -2.4571 -1.3830 O 0 0 0 0 0 0 0.9871 -5.1767 -5.3938 H 0 0 0 0 0 0 1.5431 -4.4683 -3.8779 H 0 0 0 0 0 0 2.2337 -5.9856 -4.4488 H 0 0 0 0 0 0 -0.0026 -7.1079 -4.1611 H 0 0 0 0 0 0 -0.6977 -5.6172 -3.5956 H 0 0 0 0 0 0 1.3951 -8.4928 -2.7657 H 0 0 0 0 0 0 2.1110 -9.1048 -0.4748 H 0 0 0 0 0 0 1.7913 -7.5029 1.3976 H 0 0 0 0 0 0 0.7741 -5.3136 1.0022 H 0 0 0 0 0 0 0.7651 -3.1827 -0.0344 H 0 0 0 0 0 0 -0.8461 -3.7848 0.3896 H 0 0 0 0 0 0 0.1521 -0.5395 -0.0552 H 0 0 0 0 0 0 -1.2115 -1.2356 0.8068 H 0 0 0 0 0 0 -2.7705 0.1578 1.9544 H 0 0 0 0 0 0 -3.8967 -0.0541 0.6404 H 0 0 0 0 0 0 -3.5317 2.5422 2.1669 H 0 0 0 0 0 0 -4.8592 1.4203 2.3565 H 0 0 0 0 0 0 -5.4284 3.3380 0.8406 H 0 0 0 0 0 0 -5.5987 1.7964 0.0343 H 0 0 0 0 0 0 -0.7390 2.4565 -1.8556 H 0 0 0 0 0 0 -1.4548 4.2950 -3.3288 H 0 0 0 0 0 0 -3.7233 5.2751 -3.1004 H 0 0 0 0 0 0 -5.2741 4.4338 -1.3667 H 0 0 0 0 0 0 -2.2317 -3.3293 -1.7720 H 0 0 0 0 0 0 -1.7596 0.0557 -0.7713 N 0 3 0 0 0 0 -2.5729 -0.4772 -1.0660 H 0 0 0 0 0 0 -1.3480 0.4394 -1.6075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 14 50 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03995938 > 11_S_25_10_13_12 > 14_R_50_20_16_15 > 12.3267 > 4.6857e-05 > 1 > 11_S_25_10_13_12 > 14_R_50_20_16_15 > 11_S_25_10_13_12 > 14_R_50_20_16_15 > ZINC03995938-3267 $$$$ ZINC03996031 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.4967 0.6168 2.0134 C 0 0 0 0 0 0 2.0955 0.6797 1.4032 C 0 0 0 0 0 0 1.8947 1.9868 0.8814 O 0 0 0 0 0 0 0.8315 2.1572 0.0211 C 0 0 0 0 0 0 -0.3610 1.3979 0.1017 C 0 0 0 0 0 0 -1.4311 1.6588 -0.7760 C 0 0 0 0 0 0 -1.3218 2.6778 -1.7402 C 0 0 0 0 0 0 -0.1403 3.4366 -1.8273 C 0 0 0 0 0 0 0.9304 3.1821 -0.9463 C 0 0 0 0 0 0 2.0954 3.8956 -1.0567 O 0 0 0 0 0 0 2.0514 5.2421 -0.5942 C 0 0 2 0 0 0 1.0790 5.6906 -0.8071 H 0 0 0 0 0 0 3.0894 6.0744 -1.3377 C 0 0 0 0 0 0 4.3220 5.5022 -1.7242 C 0 0 0 0 0 0 5.2869 6.2791 -2.3943 C 0 0 0 0 0 0 5.0273 7.6330 -2.6795 C 0 0 0 0 0 0 3.8021 8.2101 -2.2955 C 0 0 0 0 0 0 2.8360 7.4340 -1.6260 C 0 0 0 0 0 0 2.3023 5.2296 0.9391 C 0 0 2 0 0 0 2.9442 4.3737 1.1577 H 0 0 0 0 0 0 1.0112 5.1726 1.7876 C 0 0 0 0 0 0 2.2228 6.2327 3.6361 C 0 0 0 0 0 0 3.4532 6.3289 2.7132 C 0 0 0 0 0 0 3.0057 6.3966 1.3657 O 0 0 0 0 0 0 4.2582 0.8257 1.2612 H 0 0 0 0 0 0 3.6125 1.3380 2.8215 H 0 0 0 0 0 0 3.6980 -0.3752 2.4195 H 0 0 0 0 0 0 1.3514 0.4557 2.1686 H 0 0 0 0 0 0 2.0055 -0.0699 0.6143 H 0 0 0 0 0 0 -0.4802 0.6120 0.8321 H 0 0 0 0 0 0 -2.3363 1.0705 -0.7154 H 0 0 0 0 0 0 -2.1386 2.8670 -2.4232 H 0 0 0 0 0 0 -0.0491 4.2006 -2.5864 H 0 0 0 0 0 0 4.5309 4.4619 -1.5184 H 0 0 0 0 0 0 6.2253 5.8355 -2.6964 H 0 0 0 0 0 0 5.7666 8.2275 -3.1982 H 0 0 0 0 0 0 3.6039 9.2489 -2.5197 H 0 0 0 0 0 0 1.9005 7.8910 -1.3382 H 0 0 0 0 0 0 0.3960 6.0523 1.5899 H 0 0 0 0 0 0 0.4025 4.3072 1.5319 H 0 0 0 0 0 0 2.5334 6.1049 4.6745 H 0 0 0 0 0 0 1.6573 7.1653 3.5891 H 0 0 0 0 0 0 4.1236 5.4786 2.8507 H 0 0 0 0 0 0 4.0292 7.2264 2.9423 H 0 0 0 0 0 0 1.3454 5.1106 3.2283 N 0 3 0 0 0 0 1.8174 4.2332 3.4064 H 0 0 0 0 0 0 0.4926 5.1308 3.7723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03996031 > 11_R_10_19_13_12 > 19_S_24_11_21_20 > 54.479 > 5.66925e-05 > 1 > 11_R_10_19_13_12 > 19_S_24_11_21_20 > 11_R_10_19_13_12 > 19_S_24_11_21_20 > ZINC03996031-3268 $$$$ ZINC03997212 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.0017 1.4098 2.3192 C 0 0 0 0 0 0 -2.1007 2.1574 1.0275 C 0 0 0 0 0 0 -3.0357 3.0560 0.5977 C 0 0 0 0 0 0 -2.6526 3.4705 -0.7051 C 0 0 0 0 0 0 -1.4970 2.8236 -1.0630 C 0 0 0 0 0 0 -1.1557 2.0118 0.0169 N 0 0 0 0 0 0 -0.0276 1.1682 0.0900 C 0 0 0 0 0 0 1.2167 1.6930 0.4928 C 0 0 0 0 0 0 2.3434 0.8501 0.5658 C 0 0 0 0 0 0 2.2245 -0.5149 0.2362 C 0 0 0 0 0 0 0.9796 -1.0384 -0.1666 C 0 0 0 0 0 0 -0.1478 -0.1966 -0.2401 C 0 0 0 0 0 0 -0.6690 2.8834 -2.3149 C 0 0 0 0 0 0 -3.4214 4.4462 -1.4903 C 0 0 0 0 0 0 -3.0592 4.8304 -2.6629 N 0 0 0 0 0 0 -3.8404 5.7329 -3.2975 N 0 0 0 0 0 0 -3.5604 6.2002 -4.5219 C 0 0 0 0 0 0 -2.5786 5.8627 -5.1879 O 0 0 0 0 0 0 -4.5117 7.2174 -5.1437 C 0 0 0 0 0 0 -3.5291 8.9712 -6.6266 C 0 0 0 0 0 0 -2.8533 9.1780 -7.9938 C 0 0 0 0 0 0 -3.7613 8.7862 -9.0161 O 0 0 0 0 0 0 -4.1118 7.4092 -8.9542 C 0 0 0 0 0 0 -4.8309 7.1416 -7.6201 C 0 0 0 0 0 0 -1.0579 1.6226 2.8220 H 0 0 0 0 0 0 -2.8099 1.6879 2.9957 H 0 0 0 0 0 0 -2.0609 0.3340 2.1526 H 0 0 0 0 0 0 -3.8973 3.3784 1.1643 H 0 0 0 0 0 0 1.3023 2.7395 0.7464 H 0 0 0 0 0 0 3.2980 1.2499 0.8765 H 0 0 0 0 0 0 3.0888 -1.1616 0.2940 H 0 0 0 0 0 0 0.8893 -2.0855 -0.4177 H 0 0 0 0 0 0 -1.1044 -0.5935 -0.5474 H 0 0 0 0 0 0 -1.2883 2.7036 -3.1935 H 0 0 0 0 0 0 -0.2129 3.8672 -2.4244 H 0 0 0 0 0 0 0.1312 2.1442 -2.3295 H 0 0 0 0 0 0 -4.3297 4.8439 -1.0350 H 0 0 0 0 0 0 -4.6564 6.0343 -2.7836 H 0 0 0 0 0 0 -5.5114 6.7848 -5.2094 H 0 0 0 0 0 0 -4.5765 8.0941 -4.4971 H 0 0 0 0 0 0 -4.3835 9.6436 -6.5285 H 0 0 0 0 0 0 -2.8278 9.2239 -5.8291 H 0 0 0 0 0 0 -1.9261 8.6068 -8.0689 H 0 0 0 0 0 0 -2.5925 10.2280 -8.1321 H 0 0 0 0 0 0 -3.2223 6.7850 -9.0581 H 0 0 0 0 0 0 -4.7678 7.1706 -9.7923 H 0 0 0 0 0 0 -5.0657 6.0788 -7.5369 H 0 0 0 0 0 0 -5.7783 7.6833 -7.5931 H 0 0 0 0 0 0 -3.9758 7.5636 -6.4833 N 0 3 0 0 0 0 -3.1397 6.9749 -6.4950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03997212 > 29.4324 > 0.000118318 > 1 > ZINC03997212-3269 $$$$ ZINC03997265 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.4218 11.7447 5.9102 C 0 0 0 0 0 0 2.6115 10.9719 5.8438 O 0 0 0 0 0 0 2.7050 10.0022 4.8709 C 0 0 0 0 0 0 3.9308 9.3152 4.7737 C 0 0 0 0 0 0 4.1180 8.3051 3.8118 C 0 0 0 0 0 0 3.0666 7.9552 2.9399 C 0 0 0 0 0 0 1.8430 8.6509 3.0158 C 0 0 0 0 0 0 1.6590 9.6637 3.9771 C 0 0 0 0 0 0 3.2438 6.9554 1.9900 N 0 0 0 0 0 0 3.0578 5.7272 2.2777 C 0 0 0 0 0 0 2.6152 5.0544 3.5208 C 0 0 0 0 0 0 2.2457 5.5541 4.7877 C 0 0 0 0 0 0 1.8571 4.6400 5.7910 C 0 0 0 0 0 0 1.8371 3.2503 5.5323 C 0 0 0 0 0 0 2.2025 2.7519 4.2640 C 0 0 0 0 0 0 2.5855 3.6824 3.2761 C 0 0 0 0 0 0 2.9820 3.4386 1.9503 N 0 0 0 0 0 0 3.2557 4.5869 1.3044 C 0 0 0 0 0 0 3.5501 4.6735 0.1120 O 0 0 0 0 0 0 3.0769 2.1154 1.3355 C 0 0 0 0 0 0 1.3847 2.2889 -0.4839 C 0 0 0 0 0 0 0.0621 1.7189 -1.0268 C 0 0 0 0 0 0 0.1793 0.2177 -1.3186 C 0 0 0 0 0 0 0.6773 -0.5240 -0.0719 C 0 0 0 0 0 0 1.9928 0.0851 0.4437 C 0 0 0 0 0 0 0.5561 11.1245 6.1461 H 0 0 0 0 0 0 1.5194 12.4878 6.7017 H 0 0 0 0 0 0 1.2407 12.2799 4.9770 H 0 0 0 0 0 0 4.7387 9.5754 5.4421 H 0 0 0 0 0 0 5.0721 7.8024 3.7494 H 0 0 0 0 0 0 1.0389 8.4128 2.3353 H 0 0 0 0 0 0 0.7067 10.1703 4.0058 H 0 0 0 0 0 0 2.2532 6.6115 5.0086 H 0 0 0 0 0 0 1.5761 5.0092 6.7683 H 0 0 0 0 0 0 1.5425 2.5690 6.3192 H 0 0 0 0 0 0 2.1881 1.6863 4.0903 H 0 0 0 0 0 0 3.4407 1.4347 2.1065 H 0 0 0 0 0 0 3.8715 2.1235 0.5847 H 0 0 0 0 0 0 2.1534 2.2582 -1.2592 H 0 0 0 0 0 0 1.2277 3.3411 -0.2447 H 0 0 0 0 0 0 -0.2239 2.2495 -1.9372 H 0 0 0 0 0 0 -0.7445 1.8943 -0.3125 H 0 0 0 0 0 0 -0.7859 -0.1818 -1.6363 H 0 0 0 0 0 0 0.8657 0.0523 -2.1514 H 0 0 0 0 0 0 -0.0862 -0.4919 0.7077 H 0 0 0 0 0 0 0.8227 -1.5804 -0.3067 H 0 0 0 0 0 0 2.2959 -0.4424 1.3501 H 0 0 0 0 0 0 2.7865 -0.0726 -0.2899 H 0 0 0 0 0 0 1.8475 1.5413 0.7214 N 0 3 0 0 0 0 1.1131 1.6270 1.4105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03997265 > 79.6107 > 9.0426e-05 > 1 > ZINC03997265-3270 $$$$ ZINC03997311 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.0950 7.5154 0.4283 C 0 0 0 0 0 0 -4.5892 7.6668 0.2454 C 0 0 0 0 0 0 -3.8257 6.5698 0.0625 C 0 0 0 0 0 0 -2.3747 6.6463 -0.1025 C 0 0 0 0 0 0 -1.5861 5.5470 -0.3258 C 0 0 0 0 0 0 -2.0264 4.1257 -0.4518 C 0 0 0 0 0 0 -3.1718 3.6773 -0.3951 O 0 0 0 0 0 0 -0.8317 3.3053 -0.6761 C 0 0 0 0 0 0 -0.7338 1.9122 -0.8478 C 0 0 0 0 0 0 0.5496 1.3564 -1.0519 C 0 0 0 0 0 0 1.6973 2.1858 -1.0815 C 0 0 0 0 0 0 1.5789 3.5834 -0.9074 C 0 0 0 0 0 0 0.2933 4.1182 -0.7051 C 0 0 0 0 0 0 -0.1035 5.5153 -0.5014 C 0 0 0 0 0 0 0.6829 6.4629 -0.4944 O 0 0 0 0 0 0 -1.8419 8.0035 0.0111 C 0 0 0 0 0 0 -2.6377 9.0772 0.1948 C 0 0 0 0 0 0 -4.0398 8.9643 0.2840 N 0 0 0 0 0 0 -4.8862 10.1428 0.4917 C 0 0 0 0 0 0 -5.3519 10.7395 -0.8505 C 0 0 0 0 0 0 -6.2464 11.9786 -0.6708 C 0 0 0 0 0 0 -7.5812 11.8132 -2.7624 C 0 0 0 0 0 0 -7.0947 14.0098 -1.7810 C 0 0 0 0 0 0 -2.0163 10.4632 0.3223 C 0 0 0 0 0 0 -6.4220 6.5123 0.1503 H 0 0 0 0 0 0 -6.3655 7.6621 1.4746 H 0 0 0 0 0 0 -6.6652 8.2068 -0.1884 H 0 0 0 0 0 0 -4.3385 5.6221 0.0648 H 0 0 0 0 0 0 -1.6163 1.2878 -0.8231 H 0 0 0 0 0 0 0.6565 0.2891 -1.1860 H 0 0 0 0 0 0 2.6722 1.7457 -1.2379 H 0 0 0 0 0 0 2.4488 4.2254 -0.9279 H 0 0 0 0 0 0 -0.7818 8.1925 -0.0275 H 0 0 0 0 0 0 -5.7445 9.8905 1.1136 H 0 0 0 0 0 0 -4.3572 10.8924 1.0792 H 0 0 0 0 0 0 -4.4781 10.9968 -1.4496 H 0 0 0 0 0 0 -5.8767 9.9652 -1.4088 H 0 0 0 0 0 0 -7.1449 11.7217 -0.1057 H 0 0 0 0 0 0 -5.6993 12.7014 -0.0619 H 0 0 0 0 0 0 -8.5155 11.6567 -2.2202 H 0 0 0 0 0 0 -7.8210 12.3146 -3.7017 H 0 0 0 0 0 0 -7.1748 10.8357 -3.0234 H 0 0 0 0 0 0 -6.3424 14.6199 -1.2780 H 0 0 0 0 0 0 -7.3024 14.4826 -2.7426 H 0 0 0 0 0 0 -8.0091 14.0427 -1.1856 H 0 0 0 0 0 0 -2.0356 10.7922 1.3619 H 0 0 0 0 0 0 -0.9712 10.4516 0.0092 H 0 0 0 0 0 0 -2.5148 11.2057 -0.2969 H 0 0 0 0 0 0 -6.6201 12.6159 -1.9635 N 0 3 0 0 0 0 -5.7712 12.6825 -2.5110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 49 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 49 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 49 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03997311 > 72.2963 > 0.000149199 > 1 > ZINC03997311-3271 $$$$ ZINC03997957 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.1190 1.7329 -0.3159 C 0 0 0 0 0 0 -0.6363 1.7221 1.0059 O 0 0 0 0 0 0 -1.9195 1.2618 1.2128 C 0 0 0 0 0 0 -2.7509 0.7626 0.1835 C 0 0 0 0 0 0 -4.0542 0.3110 0.4698 C 0 0 0 0 0 0 -4.5709 0.3619 1.7854 C 0 0 0 0 0 0 -3.7151 0.8253 2.8129 C 0 0 0 0 0 0 -2.4053 1.2889 2.5373 C 0 0 0 0 0 0 -1.5483 1.7641 3.5076 O 0 0 0 0 0 0 -2.0738 2.0739 4.7903 C 0 0 0 0 0 0 -5.9768 -0.0828 2.0321 C 0 0 0 0 0 0 -6.7715 0.3454 3.0441 C 0 0 0 0 0 0 -8.1821 -0.1911 3.2366 C 0 0 0 0 0 0 -7.7311 -1.7382 1.3825 C 0 0 0 0 0 0 -6.4757 -1.0347 1.1308 N 0 0 0 0 0 0 -5.7574 -1.4316 -0.0839 C 0 0 0 0 0 0 -4.9009 -0.2844 -0.6345 C 0 0 0 0 0 0 -10.0512 -1.4346 2.1560 C 0 0 0 0 0 0 -11.1816 -0.4129 2.3806 C 0 0 0 0 0 0 -12.5253 -1.1027 2.4814 C 0 0 0 0 0 0 -13.3184 -1.2834 1.3276 C 0 0 0 0 0 0 -14.5618 -1.9376 1.4211 C 0 0 0 0 0 0 -15.0172 -2.4126 2.6656 C 0 0 0 0 0 0 -14.2304 -2.2311 3.8186 C 0 0 0 0 0 0 -12.9865 -1.5773 3.7284 C 0 0 0 0 0 0 -6.4029 1.3666 3.9724 C 0 0 0 0 0 0 -6.1824 2.1828 4.7574 N 0 0 0 0 0 0 -0.0601 0.7253 -0.7294 H 0 0 0 0 0 0 0.8914 2.1415 -0.3016 H 0 0 0 0 0 0 -0.7188 2.3622 -0.9746 H 0 0 0 0 0 0 -2.3973 0.7102 -0.8347 H 0 0 0 0 0 0 -4.0439 0.8050 3.8365 H 0 0 0 0 0 0 -2.9304 2.7465 4.7237 H 0 0 0 0 0 0 -2.3621 1.1715 5.3302 H 0 0 0 0 0 0 -1.3067 2.5766 5.3793 H 0 0 0 0 0 0 -8.1580 -0.9267 4.0425 H 0 0 0 0 0 0 -8.8218 0.6289 3.5654 H 0 0 0 0 0 0 -7.5450 -2.5816 2.0509 H 0 0 0 0 0 0 -8.1339 -2.1462 0.4535 H 0 0 0 0 0 0 -5.1090 -2.2733 0.1670 H 0 0 0 0 0 0 -6.4378 -1.7815 -0.8614 H 0 0 0 0 0 0 -5.5324 0.5024 -1.0486 H 0 0 0 0 0 0 -4.2693 -0.6459 -1.4475 H 0 0 0 0 0 0 -10.2914 -2.0060 1.2570 H 0 0 0 0 0 0 -10.0241 -2.1562 2.9752 H 0 0 0 0 0 0 -11.0304 0.1594 3.2966 H 0 0 0 0 0 0 -11.2192 0.3119 1.5656 H 0 0 0 0 0 0 -12.9906 -0.9205 0.3639 H 0 0 0 0 0 0 -15.1730 -2.0725 0.5395 H 0 0 0 0 0 0 -15.9743 -2.9107 2.7370 H 0 0 0 0 0 0 -14.5876 -2.5910 4.7736 H 0 0 0 0 0 0 -12.4012 -1.4424 4.6268 H 0 0 0 0 0 0 -8.7144 -0.8061 1.9884 N 0 3 1 0 0 0 -8.8219 -0.0609 1.3135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 3 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03997957 > 53_S_14_13_18_54 > 58.4773 > 5.58856e-05 > 1 > 53_S_14_13_18_54 > 53_S_14_13_18_54 > ZINC03997957-3272 $$$$ ZINC03998578 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.0601 5.1781 -0.2913 C 0 0 0 0 0 0 2.8115 3.7863 -0.1544 O 0 0 0 0 0 0 1.5042 3.3543 -0.1249 C 0 0 0 0 0 0 0.3802 4.2110 -0.2010 C 0 0 0 0 0 0 -0.9216 3.6789 -0.1621 C 0 0 0 0 0 0 -1.1165 2.2866 -0.0461 C 0 0 0 0 0 0 -0.0069 1.4165 0.0270 C 0 0 0 0 0 0 1.2982 1.9655 -0.0118 C 0 0 0 0 0 0 -0.2761 0.0644 0.1349 O 0 0 0 0 0 0 0.8244 -0.8334 0.1828 C 0 0 0 0 0 0 -2.3417 1.7283 -0.0060 N 0 0 0 0 0 0 -3.6470 2.3606 -0.0096 C 0 0 0 0 0 0 -3.9752 2.9568 1.3694 C 0 0 0 0 0 0 -5.3900 3.5591 1.3981 C 0 0 0 0 0 0 -6.1340 1.9846 -0.3397 C 0 0 0 0 0 0 -4.7343 1.3492 -0.3993 C 0 0 0 0 0 0 -7.8104 3.0510 1.1255 C 0 0 0 0 0 0 -8.2945 3.1646 2.5834 C 0 0 0 0 0 0 -9.7356 3.6249 2.6452 C 0 0 0 0 0 0 -10.0391 5.0035 2.6620 C 0 0 0 0 0 0 -11.3802 5.4306 2.7062 C 0 0 0 0 0 0 -12.4215 4.4837 2.7343 C 0 0 0 0 0 0 -12.1222 3.1082 2.7206 C 0 0 0 0 0 0 -10.7821 2.6780 2.6764 C 0 0 0 0 0 0 2.6490 5.7413 0.5475 H 0 0 0 0 0 0 4.1362 5.3511 -0.3075 H 0 0 0 0 0 0 2.6504 5.5669 -1.2246 H 0 0 0 0 0 0 0.4919 5.2804 -0.2916 H 0 0 0 0 0 0 -1.7573 4.3566 -0.2279 H 0 0 0 0 0 0 2.1740 1.3379 0.0430 H 0 0 0 0 0 0 0.4535 -1.8558 0.2539 H 0 0 0 0 0 0 1.4338 -0.7672 -0.7197 H 0 0 0 0 0 0 1.4516 -0.6502 1.0565 H 0 0 0 0 0 0 -2.2765 0.7144 0.0117 H 0 0 0 0 0 0 -3.6351 3.1577 -0.7559 H 0 0 0 0 0 0 -3.8818 2.1889 2.1397 H 0 0 0 0 0 0 -3.2472 3.7273 1.6291 H 0 0 0 0 0 0 -5.4397 4.4162 0.7235 H 0 0 0 0 0 0 -5.5831 3.9406 2.4007 H 0 0 0 0 0 0 -6.2190 2.7685 -1.0952 H 0 0 0 0 0 0 -6.8766 1.2253 -0.5917 H 0 0 0 0 0 0 -4.5458 0.9755 -1.4080 H 0 0 0 0 0 0 -4.6944 0.4791 0.2587 H 0 0 0 0 0 0 -7.9065 4.0116 0.6153 H 0 0 0 0 0 0 -8.4843 2.3658 0.6073 H 0 0 0 0 0 0 -8.2110 2.2044 3.0954 H 0 0 0 0 0 0 -7.6928 3.8716 3.1550 H 0 0 0 0 0 0 -9.2542 5.7461 2.6468 H 0 0 0 0 0 0 -11.6145 6.4859 2.7234 H 0 0 0 0 0 0 -13.4508 4.8127 2.7722 H 0 0 0 0 0 0 -12.9248 2.3843 2.7488 H 0 0 0 0 0 0 -10.5735 1.6177 2.6723 H 0 0 0 0 0 0 -6.4146 2.5496 1.0091 N 0 3 0 0 0 0 -6.3307 1.7777 1.6570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 53 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03998578 > 40.633 > 9.21962e-05 > 1 > ZINC03998578-3273 $$$$ ZINC03998908 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.8178 6.2764 -4.7617 C 0 0 0 0 0 0 2.4556 6.5838 -3.5461 C 0 0 0 0 0 0 2.0564 5.9438 -2.3567 C 0 0 0 0 0 0 1.0146 4.9869 -2.3665 C 0 0 0 0 0 0 0.3832 4.6847 -3.5961 C 0 0 0 0 0 0 0.7811 5.3261 -4.7851 C 0 0 0 0 0 0 0.6319 4.3680 -1.2210 N 0 0 0 0 0 0 0.1674 2.9806 -1.2099 C 0 0 0 0 0 0 0.7266 2.2015 -0.0068 C 0 0 0 0 0 0 1.0507 4.2971 1.2277 C 0 0 0 0 0 0 0.4821 5.0928 0.0414 C 0 0 0 0 0 0 0.9157 2.1330 2.4500 C 0 0 0 0 0 0 0.3187 2.6247 3.7918 C 0 0 0 0 0 0 0.6797 1.6859 4.9465 C 0 0 0 0 0 0 1.3787 0.7014 4.7207 O 0 0 0 0 0 0 0.2014 1.9960 6.1604 N 0 0 0 0 0 0 0.4540 1.2619 7.2732 N 0 0 0 0 0 0 -0.0686 1.5939 8.4053 C 0 0 0 0 0 0 -1.0536 2.6694 8.6242 C 0 0 0 0 0 0 -0.8505 3.5803 9.6946 C 0 0 0 0 0 0 -1.7698 4.6257 9.9433 C 0 0 0 0 0 0 -2.8900 4.7250 9.1043 C 0 0 0 0 0 0 -3.1018 3.8363 8.0719 C 0 0 0 0 0 0 -2.2068 2.7887 7.8059 C 0 0 0 0 0 0 -4.2525 4.1529 7.4265 O 0 0 0 0 0 0 -4.7877 5.2557 8.1163 C 0 0 0 0 0 0 -3.9022 5.6266 9.1415 O 0 0 0 0 0 0 2.1236 6.7684 -5.6748 H 0 0 0 0 0 0 3.2558 7.3100 -3.5283 H 0 0 0 0 0 0 2.5808 6.1895 -1.4463 H 0 0 0 0 0 0 -0.4262 3.9723 -3.6470 H 0 0 0 0 0 0 0.2877 5.0916 -5.7177 H 0 0 0 0 0 0 0.4705 2.4689 -2.1259 H 0 0 0 0 0 0 -0.9241 2.9739 -1.2002 H 0 0 0 0 0 0 0.2696 1.2107 0.0199 H 0 0 0 0 0 0 1.7998 2.0472 -0.1379 H 0 0 0 0 0 0 2.1382 4.2421 1.1462 H 0 0 0 0 0 0 0.8321 4.8385 2.1480 H 0 0 0 0 0 0 0.9496 6.0775 0.0015 H 0 0 0 0 0 0 -0.5811 5.2861 0.1954 H 0 0 0 0 0 0 0.6077 1.0953 2.3005 H 0 0 0 0 0 0 2.0069 2.1163 2.5027 H 0 0 0 0 0 0 0.6856 3.6184 4.0482 H 0 0 0 0 0 0 -0.7687 2.6801 3.7300 H 0 0 0 0 0 0 -0.3673 2.8163 6.3129 H 0 0 0 0 0 0 0.2515 1.0381 9.2880 H 0 0 0 0 0 0 0.0181 3.4841 10.3315 H 0 0 0 0 0 0 -1.6219 5.3240 10.7546 H 0 0 0 0 0 0 -2.4124 2.0859 7.0118 H 0 0 0 0 0 0 -4.9282 6.0926 7.4311 H 0 0 0 0 0 0 -5.7512 4.9836 8.5507 H 0 0 0 0 0 0 0.4808 2.9245 1.2684 N 0 3 0 0 0 0 -0.5217 3.0317 1.3177 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 52 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03998908 > 63.5477 > 8.60086e-05 > 1 > ZINC03998908-3274 $$$$ ZINC03998913 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.5984 12.9803 1.6653 C 0 0 0 0 0 0 -0.6508 11.9414 1.0915 C 0 0 0 0 0 0 -0.8989 10.5733 1.3206 C 0 0 0 0 0 0 -0.0398 9.5874 0.7877 C 0 0 0 0 0 0 -0.3074 8.1422 1.0187 C 0 0 0 0 0 0 -1.2981 7.7856 1.6577 O 0 0 0 0 0 0 0.6701 7.1826 0.4402 C 0 0 0 0 0 0 1.6853 7.7012 -0.2908 C 0 0 0 0 0 0 1.9318 9.0351 -0.5089 O 0 0 0 0 0 0 1.0843 9.9730 0.0269 C 0 0 0 0 0 0 1.3443 11.3448 -0.1988 C 0 0 0 0 0 0 0.4699 12.3247 0.3263 C 0 0 0 0 0 0 0.6988 13.6469 0.0625 O 0 0 0 0 0 0 2.5614 11.7775 -1.0056 C 0 0 0 0 0 0 3.2913 13.4325 -2.6870 C 0 0 0 0 0 0 1.4002 11.9303 -3.1913 C 0 0 0 0 0 0 0.5138 5.7053 0.5201 C 0 0 0 0 0 0 0.0620 5.0691 1.6954 C 0 0 0 0 0 0 -0.0275 3.6670 1.7245 C 0 0 0 0 0 0 0.3554 2.9422 0.5817 C 0 0 0 0 0 0 0.2801 1.5339 0.5722 C 0 0 0 0 0 0 0.6696 0.8194 -0.5763 C 0 0 0 0 0 0 1.1329 1.5122 -1.7099 C 0 0 0 0 0 0 1.2051 2.9191 -1.6917 C 0 0 0 0 0 0 0.8189 3.6537 -0.5542 C 0 0 0 0 0 0 0.9019 5.0013 -0.5694 N 0 0 0 0 0 0 -2.0263 13.5938 0.8719 H 0 0 0 0 0 0 -2.4251 12.5099 2.1998 H 0 0 0 0 0 0 -1.0771 13.6285 2.3705 H 0 0 0 0 0 0 -1.7584 10.2715 1.9053 H 0 0 0 0 0 0 2.4203 7.0816 -0.7851 H 0 0 0 0 0 0 0.1472 14.2056 0.6008 H 0 0 0 0 0 0 3.2121 12.3292 -0.3249 H 0 0 0 0 0 0 3.1419 10.9282 -1.3677 H 0 0 0 0 0 0 4.0469 12.7831 -3.1324 H 0 0 0 0 0 0 2.9455 14.1269 -3.4544 H 0 0 0 0 0 0 3.7701 14.0248 -1.9053 H 0 0 0 0 0 0 0.5112 11.4479 -2.7818 H 0 0 0 0 0 0 1.0628 12.6217 -3.9649 H 0 0 0 0 0 0 2.0105 11.1610 -3.6675 H 0 0 0 0 0 0 -0.2292 5.6401 2.5668 H 0 0 0 0 0 0 -0.3832 3.1594 2.6093 H 0 0 0 0 0 0 -0.0748 0.9970 1.4400 H 0 0 0 0 0 0 0.6128 -0.2615 -0.5884 H 0 0 0 0 0 0 1.4318 0.9644 -2.5926 H 0 0 0 0 0 0 1.5585 3.4499 -2.5610 H 0 0 0 0 0 0 2.1626 12.6457 -2.1389 N 0 3 0 0 0 0 1.5250 13.3040 -1.6945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 47 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 47 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 47 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03998913 > 5.44005 > 0.00013526 > 1 > ZINC03998913-3275 $$$$ ZINC03999009 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.7115 4.1737 -3.7712 C 0 0 0 0 0 0 -7.6353 5.6652 -2.0922 C 0 0 0 0 0 0 -7.7583 6.9499 -2.8870 C 0 0 0 0 0 0 -6.6135 7.5105 -3.4954 C 0 0 0 0 0 0 -6.7247 8.6929 -4.2513 C 0 0 0 0 0 0 -7.9760 9.3204 -4.3993 C 0 0 0 0 0 0 -9.1177 8.7689 -3.7879 C 0 0 0 0 0 0 -9.0111 7.5861 -3.0313 C 0 0 0 0 0 0 -6.8592 3.3193 -2.3463 C 0 0 0 0 0 0 -5.3459 3.4387 -2.4966 C 0 0 0 0 0 0 -4.9223 4.3556 -3.1981 O 0 0 0 0 0 0 -4.5706 2.5564 -1.8492 N 0 0 0 0 0 0 -3.1578 2.4724 -1.9688 C 0 0 0 0 0 0 -2.2513 3.4653 -1.4977 C 0 0 0 0 0 0 -2.6983 4.6417 -0.8472 C 0 0 0 0 0 0 -1.7770 5.6059 -0.3969 C 0 0 0 0 0 0 -0.3997 5.4026 -0.5872 C 0 0 0 0 0 0 0.0515 4.2307 -1.2204 C 0 0 0 0 0 0 -0.8464 3.2481 -1.6774 C 0 0 0 0 0 0 -0.3471 2.1333 -2.2564 N 0 0 0 0 0 0 -1.2247 1.2047 -2.6546 C 0 0 0 0 0 0 -2.5997 1.3125 -2.5309 C 0 0 0 0 0 0 -3.2970 0.0977 -3.0880 C 0 0 0 0 0 0 -2.1377 -0.8794 -3.4070 C 0 0 0 0 0 0 -0.8122 -0.0856 -3.3031 C 0 0 0 0 0 0 -9.5227 3.8578 -3.1136 H 0 0 0 0 0 0 -9.0570 5.0334 -4.3471 H 0 0 0 0 0 0 -8.5200 3.3719 -4.4859 H 0 0 0 0 0 0 -8.4947 5.5352 -1.4320 H 0 0 0 0 0 0 -6.7601 5.7627 -1.4467 H 0 0 0 0 0 0 -5.6393 7.0506 -3.3886 H 0 0 0 0 0 0 -5.8488 9.1262 -4.7152 H 0 0 0 0 0 0 -8.0582 10.2318 -4.9761 H 0 0 0 0 0 0 -10.0742 9.2618 -3.8973 H 0 0 0 0 0 0 -9.8997 7.1850 -2.5639 H 0 0 0 0 0 0 -7.1631 2.3937 -2.8382 H 0 0 0 0 0 0 -7.1463 3.2411 -1.2962 H 0 0 0 0 0 0 -5.0038 1.7815 -1.3702 H 0 0 0 0 0 0 -3.7462 4.8224 -0.6829 H 0 0 0 0 0 0 -2.1205 6.5051 0.0974 H 0 0 0 0 0 0 0.3130 6.1396 -0.2432 H 0 0 0 0 0 0 1.1095 4.0663 -1.3596 H 0 0 0 0 0 0 -4.0007 -0.3293 -2.3730 H 0 0 0 0 0 0 -3.8370 0.3733 -3.9946 H 0 0 0 0 0 0 -2.2543 -1.3773 -4.3702 H 0 0 0 0 0 0 -2.1253 -1.6613 -2.6465 H 0 0 0 0 0 0 -0.3923 0.1243 -4.2872 H 0 0 0 0 0 0 -0.0610 -0.6060 -2.7078 H 0 0 0 0 0 0 -7.4884 4.4973 -2.9970 N 0 3 1 0 0 0 -6.7649 4.7834 -3.6549 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 49 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03999009 > 49_S_9_2_1_50 > 0.39794 > 9.57355e-05 > 1 > 49_S_9_2_1_50 > 49_S_9_2_1_50 > ZINC03999009-3276 $$$$ ZINC03999464 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -10.4922 -0.7204 2.4954 C 0 0 0 0 0 0 -9.5913 -0.8723 3.7335 C 0 0 1 0 0 0 -9.1967 0.1309 3.9030 H 0 0 0 0 0 0 -10.3577 -1.2421 5.0199 C 0 0 0 0 0 0 -10.6552 -2.7461 5.1454 C 0 0 0 0 0 0 -9.3904 -3.6095 4.9530 C 0 0 0 0 0 0 -8.6527 -3.3209 3.6232 C 0 0 1 0 0 0 -8.3887 -1.8013 3.5467 C 0 0 0 0 0 0 -7.1474 -1.2754 3.5204 C 0 0 0 0 0 0 -5.8692 -2.0706 3.6859 C 0 0 1 0 0 0 -5.2685 -1.5553 4.4384 H 0 0 0 0 0 0 -6.1068 -3.4969 4.1931 C 0 0 1 0 0 0 -6.1952 -3.5184 5.2800 H 0 0 0 0 0 0 -7.3366 -4.1468 3.5391 C 0 0 0 0 0 0 -4.9232 -4.1592 3.7627 O 0 0 0 0 0 0 -4.2932 -3.5321 2.7700 C 0 0 0 0 0 0 -3.2490 -3.8621 2.2087 O 0 0 0 0 0 0 -5.0479 -2.2585 2.4119 C 0 0 2 0 0 0 -5.7182 -2.4970 1.5860 H 0 0 0 0 0 0 -4.1115 -1.0808 2.0415 C 0 0 0 0 0 0 -3.8780 -1.4400 -0.4007 C 0 0 0 0 0 0 -1.9750 -0.5295 0.9022 C 0 0 0 0 0 0 -0.7953 -1.1362 0.1180 C 0 0 0 0 0 0 0.4010 -0.2093 0.1347 C 0 0 0 0 0 0 1.5831 -0.5427 0.8189 C 0 0 0 0 0 0 2.6557 0.3670 0.7815 C 0 0 0 0 0 0 2.4936 1.5669 0.0690 C 0 0 0 0 0 0 1.2721 1.8096 -0.5803 C 0 0 0 0 0 0 0.2373 0.9420 -0.5422 N 0 0 0 0 0 0 -9.5070 -3.8196 2.4316 C 0 0 0 0 0 0 -11.0840 0.1926 2.5695 H 0 0 0 0 0 0 -9.9066 -0.6528 1.5785 H 0 0 0 0 0 0 -11.2087 -1.5305 2.3861 H 0 0 0 0 0 0 -11.2829 -0.6683 5.0911 H 0 0 0 0 0 0 -9.7579 -0.9422 5.8806 H 0 0 0 0 0 0 -11.4280 -3.0299 4.4319 H 0 0 0 0 0 0 -11.0844 -2.9478 6.1278 H 0 0 0 0 0 0 -9.6614 -4.6646 5.0162 H 0 0 0 0 0 0 -8.7157 -3.4247 5.7902 H 0 0 0 0 0 0 -7.0318 -0.2009 3.5280 H 0 0 0 0 0 0 -7.0994 -4.3193 2.4884 H 0 0 0 0 0 0 -7.4872 -5.1435 3.9571 H 0 0 0 0 0 0 -3.5290 -0.8318 2.9306 H 0 0 0 0 0 0 -4.6959 -0.1895 1.8066 H 0 0 0 0 0 0 -3.2189 -1.7913 -1.1945 H 0 0 0 0 0 0 -4.7276 -2.1230 -0.3819 H 0 0 0 0 0 0 -4.2479 -0.4533 -0.6855 H 0 0 0 0 0 0 -1.6258 -0.3589 1.9220 H 0 0 0 0 0 0 -2.2331 0.4536 0.5030 H 0 0 0 0 0 0 -1.0509 -1.3112 -0.9270 H 0 0 0 0 0 0 -0.5099 -2.1022 0.5369 H 0 0 0 0 0 0 1.6895 -1.4763 1.3531 H 0 0 0 0 0 0 3.5854 0.1480 1.2870 H 0 0 0 0 0 0 3.2953 2.2895 0.0136 H 0 0 0 0 0 0 1.1171 2.7221 -1.1369 H 0 0 0 0 0 0 -9.5198 -4.9097 2.3876 H 0 0 0 0 0 0 -10.5500 -3.5263 2.4844 H 0 0 0 0 0 0 -9.1158 -3.4605 1.4793 H 0 0 0 0 0 0 -3.1847 -1.3970 0.9135 N 0 3 1 0 0 0 -2.8548 -2.3404 1.1126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 59 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03999464 > 2_S_8_4_1_3 > 7_R_8_14_6_30 > 10_R_12_18_9_11 > 12_R_15_10_14_13 > 18_S_16_20_10_19 > 59_S_20_22_21_60 > 6.52891 > 9.64188e-05 > 1 > 2_S_8_4_1_3 > 7_R_8_14_6_30 > 10_R_12_18_9_11 > 12_R_15_10_14_13 > 18_S_16_20_10_19 > 59_S_20_22_21_60 > 2_S_8_4_1_3 > 7_R_8_14_6_30 > 10_R_12_18_9_11 > 12_R_15_10_14_13 > 18_S_16_20_10_19 > 59_S_20_22_21_60 > ZINC03999464-3277 $$$$ ZINC03999486 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.2158 12.2783 -1.8296 C 0 0 0 0 0 0 5.2874 11.9891 -2.8698 C 0 0 0 0 0 0 5.8093 10.7607 -3.1185 C 0 0 0 0 0 0 5.3023 9.4811 -2.4618 C 0 0 0 0 0 0 4.7298 8.4867 -3.5017 C 0 0 1 0 0 0 3.7435 8.8387 -3.8081 H 0 0 0 0 0 0 5.6199 8.3163 -4.7514 C 0 0 1 0 0 0 5.0011 7.9482 -5.5712 H 0 0 0 0 0 0 6.3472 9.5830 -5.2517 C 0 0 0 0 0 0 6.9224 10.5066 -4.1520 C 0 0 1 0 0 0 7.4364 11.8247 -4.7913 C 0 0 0 0 0 0 6.3364 12.8620 -5.0089 C 0 0 0 0 0 0 5.6832 13.2191 -3.6719 C 0 0 0 0 0 0 8.1584 9.8480 -3.4925 C 0 0 0 0 0 0 6.4748 7.2383 -4.4112 O 0 0 0 0 0 0 5.9736 6.4628 -3.4599 C 0 0 0 0 0 0 6.3590 5.3476 -3.1158 O 0 0 0 0 0 0 4.6834 7.0657 -2.9230 C 0 0 2 0 0 0 4.7464 7.1109 -1.8354 H 0 0 0 0 0 0 3.4656 6.2091 -3.3486 C 0 0 0 0 0 0 2.8256 3.8401 -3.7043 C 0 0 0 0 0 0 3.2259 4.6685 -1.4064 C 0 0 0 0 0 0 4.0518 3.5697 -0.7140 C 0 0 0 0 0 0 3.7467 3.5084 0.7677 C 0 0 0 0 0 0 3.1056 2.3969 1.3430 C 0 0 0 0 0 0 2.8657 2.4078 2.7294 C 0 0 0 0 0 0 3.2709 3.5293 3.4721 C 0 0 0 0 0 0 3.9022 4.5917 2.8048 C 0 0 0 0 0 0 4.1282 4.5890 1.4731 N 0 0 0 0 0 0 4.2698 11.6211 -0.9640 H 0 0 0 0 0 0 4.3346 13.2919 -1.4443 H 0 0 0 0 0 0 3.2234 12.2048 -2.2744 H 0 0 0 0 0 0 4.5320 9.6736 -1.7198 H 0 0 0 0 0 0 6.1251 9.0404 -1.9000 H 0 0 0 0 0 0 7.1250 9.3029 -5.9636 H 0 0 0 0 0 0 5.6219 10.1561 -5.8298 H 0 0 0 0 0 0 7.9500 11.6209 -5.7322 H 0 0 0 0 0 0 8.1884 12.2833 -4.1460 H 0 0 0 0 0 0 5.5861 12.4805 -5.7016 H 0 0 0 0 0 0 6.7506 13.7597 -5.4702 H 0 0 0 0 0 0 4.8014 13.8327 -3.8621 H 0 0 0 0 0 0 6.3601 13.8229 -3.0656 H 0 0 0 0 0 0 7.9677 8.8532 -3.0969 H 0 0 0 0 0 0 8.9748 9.7427 -4.2083 H 0 0 0 0 0 0 8.5324 10.4532 -2.6653 H 0 0 0 0 0 0 3.4145 6.2049 -4.4395 H 0 0 0 0 0 0 2.5357 6.6666 -3.0057 H 0 0 0 0 0 0 1.7547 4.0508 -3.7095 H 0 0 0 0 0 0 3.1834 3.8808 -4.7346 H 0 0 0 0 0 0 2.9660 2.8154 -3.3575 H 0 0 0 0 0 0 2.1580 4.4857 -1.2738 H 0 0 0 0 0 0 3.4277 5.6087 -0.8912 H 0 0 0 0 0 0 5.1203 3.7618 -0.8294 H 0 0 0 0 0 0 3.8608 2.5925 -1.1580 H 0 0 0 0 0 0 2.8120 1.5390 0.7551 H 0 0 0 0 0 0 2.3833 1.5714 3.2145 H 0 0 0 0 0 0 3.1083 3.5736 4.5396 H 0 0 0 0 0 0 4.2265 5.4671 3.3481 H 0 0 0 0 0 0 3.5607 4.8045 -2.8493 N 0 3 2 0 0 0 4.5485 4.5694 -2.9322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 59 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03999486 > 5_R_7_18_4_6 > 7_R_15_5_9_8 > 10_R_3_9_11_14 > 18_S_16_20_5_19 > 59_R_20_22_21_60 > 9.30492 > 8.30416e-05 > 1 > 5_R_7_18_4_6 > 7_R_15_5_9_8 > 10_R_3_9_11_14 > 18_S_16_20_5_19 > 59_R_20_22_21_60 > 5_R_7_18_4_6 > 7_R_15_5_9_8 > 10_R_3_9_11_14 > 18_S_16_20_5_19 > 59_R_20_22_21_60 > ZINC03999486-3278 $$$$ ZINC03999684 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.3858 4.3919 -0.8397 C 0 0 0 0 0 0 1.5879 3.0366 -0.5340 C 0 0 0 0 0 0 2.8886 2.5957 -0.2086 C 0 0 0 0 0 0 3.9128 3.5659 -0.1662 C 0 0 0 0 0 0 3.7261 4.8580 -0.4808 N 0 0 0 0 0 0 2.4831 5.2682 -0.7983 C 0 0 0 0 0 0 3.1707 1.1200 0.0791 C 0 0 2 0 0 0 2.1995 0.6354 0.2007 H 0 0 0 0 0 0 3.9271 0.9396 1.4155 C 0 0 0 0 0 0 4.1424 -0.5404 1.7447 C 0 0 0 0 0 0 4.8737 -1.2205 0.5843 C 0 0 0 0 0 0 4.1119 -1.0261 -0.7373 C 0 0 0 0 0 0 3.2002 0.5572 -2.3788 C 0 0 0 0 0 0 3.8295 1.6728 -3.1089 C 0 0 0 0 0 0 4.3482 2.5840 -3.7355 C 0 0 0 0 0 0 5.0207 3.6403 -4.5266 C 0 0 0 0 0 0 4.3069 5.0180 -4.4372 C 0 0 0 0 0 0 2.9287 5.0253 -5.1276 C 0 0 0 0 0 0 3.0390 4.5899 -6.5969 C 0 0 0 0 0 0 3.7336 3.2256 -6.7251 C 0 0 0 0 0 0 5.1031 3.2321 -6.0165 C 0 0 0 0 0 0 6.3868 3.6975 -4.1099 O 0 0 0 0 0 0 6.7212 4.3828 -2.9039 C 0 0 0 0 0 0 7.7336 3.5358 -2.1298 C 0 0 0 0 0 0 7.0826 2.3501 -1.5575 C 0 0 0 0 0 0 6.5462 1.4204 -1.1082 N 0 0 0 0 0 0 0.4044 4.7658 -1.0977 H 0 0 0 0 0 0 0.7549 2.3490 -0.5663 H 0 0 0 0 0 0 4.9271 3.2949 0.0814 H 0 0 0 0 0 0 2.3630 6.3156 -1.0329 H 0 0 0 0 0 0 4.8979 1.4365 1.3874 H 0 0 0 0 0 0 3.3686 1.4106 2.2268 H 0 0 0 0 0 0 3.1847 -1.0307 1.9280 H 0 0 0 0 0 0 4.7209 -0.6411 2.6649 H 0 0 0 0 0 0 4.9900 -2.2854 0.7938 H 0 0 0 0 0 0 5.8857 -0.8202 0.4979 H 0 0 0 0 0 0 3.1602 -1.5594 -0.6957 H 0 0 0 0 0 0 4.6928 -1.4809 -1.5420 H 0 0 0 0 0 0 3.3378 -0.3271 -3.0032 H 0 0 0 0 0 0 2.1264 0.7267 -2.2903 H 0 0 0 0 0 0 4.1722 5.3374 -3.4041 H 0 0 0 0 0 0 4.9361 5.7764 -4.9058 H 0 0 0 0 0 0 2.4967 6.0256 -5.0746 H 0 0 0 0 0 0 2.2376 4.3690 -4.5980 H 0 0 0 0 0 0 3.6020 5.3386 -7.1570 H 0 0 0 0 0 0 2.0485 4.5509 -7.0527 H 0 0 0 0 0 0 3.8673 2.9808 -7.7798 H 0 0 0 0 0 0 3.0948 2.4445 -6.3126 H 0 0 0 0 0 0 5.7591 3.9305 -6.5390 H 0 0 0 0 0 0 5.5774 2.2549 -6.1209 H 0 0 0 0 0 0 7.1426 5.3557 -3.1584 H 0 0 0 0 0 0 5.8617 4.5618 -2.2600 H 0 0 0 0 0 0 8.5554 3.2197 -2.7723 H 0 0 0 0 0 0 8.1580 4.1095 -1.3061 H 0 0 0 0 0 0 3.8673 0.4118 -1.0492 N 0 3 1 0 0 0 4.8030 0.8150 -1.1314 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 55 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 55 1 0 0 0 14 15 3 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 3 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03999684 > 7_S_55_3_9_8 > 55_S_7_13_12_56 > 0.650917 > 0.000101371 > 1 > 7_S_55_3_9_8 > 55_S_7_13_12_56 > 7_S_55_3_9_8 > 55_S_7_13_12_56 > ZINC03999684-3279 $$$$ ZINC03999814 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -2.7315 0.5576 -0.3272 C 0 0 0 0 0 0 -2.4275 -0.8159 -0.2889 C 0 0 0 0 0 0 -1.0874 -1.2315 -0.1836 C 0 0 0 0 0 0 -0.0641 -0.2669 -0.1158 C 0 0 0 0 0 0 -0.3471 1.1298 -0.1515 C 0 0 0 0 0 0 -1.7020 1.5180 -0.2571 C 0 0 0 0 0 0 0.8978 1.8315 -0.0673 C 0 0 0 0 0 0 1.8819 0.8827 0.0077 C 0 0 0 0 0 0 1.3183 -0.3883 -0.0373 N 0 0 0 0 0 0 2.0696 -1.6313 -0.0001 C 0 0 0 0 0 0 2.3793 -2.1491 -1.4181 C 0 0 1 0 0 0 2.9569 -1.3891 -1.9485 H 0 0 0 0 0 0 3.1383 -3.4900 -1.4328 C 0 0 0 0 0 0 2.8367 -5.5799 -2.7798 C 0 0 0 0 0 0 2.4700 -6.0922 -4.1933 C 0 0 2 0 0 0 2.4765 -7.1837 -4.1599 H 0 0 0 0 0 0 3.4940 -5.6294 -5.2299 C 0 0 0 0 0 0 3.4905 -4.0996 -5.2012 C 0 0 2 0 0 0 4.2081 -3.7472 -5.9453 H 0 0 0 0 0 0 3.9336 -3.6186 -3.8027 C 0 0 0 0 0 0 2.1139 -3.5333 -5.5579 C 0 0 0 0 0 0 1.9892 -2.3530 -6.1936 C 0 0 0 0 0 0 0.6729 -1.8244 -6.4522 C 0 0 0 0 0 0 -0.4200 -2.4947 -6.0449 C 0 0 0 0 0 0 -0.3180 -3.7809 -5.3574 C 0 0 0 0 0 0 -1.3117 -4.3951 -4.9742 O 0 0 0 0 0 0 0.9506 -4.2682 -5.1690 N 0 0 0 0 0 0 1.0618 -5.6493 -4.6371 C 0 0 0 0 0 0 1.1755 -2.3593 -2.1413 O 0 0 0 0 0 0 -3.7623 0.8783 -0.4036 H 0 0 0 0 0 0 -3.2256 -1.5452 -0.3349 H 0 0 0 0 0 0 -0.8618 -2.2859 -0.1432 H 0 0 0 0 0 0 -1.9517 2.5689 -0.2816 H 0 0 0 0 0 0 1.0196 2.9055 -0.0590 H 0 0 0 0 0 0 2.9503 1.0292 0.0925 H 0 0 0 0 0 0 2.9931 -1.4621 0.5565 H 0 0 0 0 0 0 1.4974 -2.3641 0.5718 H 0 0 0 0 0 0 4.1881 -3.3692 -1.1600 H 0 0 0 0 0 0 2.6939 -4.1464 -0.6823 H 0 0 0 0 0 0 3.7697 -6.0383 -2.4467 H 0 0 0 0 0 0 2.0667 -5.8859 -2.0691 H 0 0 0 0 0 0 3.2337 -5.9982 -6.2245 H 0 0 0 0 0 0 4.4864 -6.0240 -5.0041 H 0 0 0 0 0 0 3.9750 -2.5283 -3.7934 H 0 0 0 0 0 0 4.9416 -3.9719 -3.5777 H 0 0 0 0 0 0 2.8595 -1.7837 -6.4926 H 0 0 0 0 0 0 0.5605 -0.8819 -6.9706 H 0 0 0 0 0 0 -1.4027 -2.0903 -6.2402 H 0 0 0 0 0 0 0.3638 -5.8063 -3.8114 H 0 0 0 0 0 0 0.7229 -6.3172 -5.4322 H 0 0 0 0 0 0 0.5963 -1.6152 -1.9815 H 0 0 0 0 0 0 2.9824 -4.1027 -2.7717 N 0 3 2 0 0 0 2.0721 -3.7182 -3.0270 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 52 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03999814 > 11_S_29_13_10_12 > 15_R_14_28_17_16 > 18_R_21_20_17_19 > 52_R_13_20_14_53 > 57.7791 > 9.98661e-05 > 1 > 11_S_29_13_10_12 > 15_R_14_28_17_16 > 18_R_21_20_17_19 > 52_R_13_20_14_53 > 11_S_29_13_10_12 > 15_R_14_28_17_16 > 18_R_21_20_17_19 > 52_R_13_20_14_53 > ZINC03999814-3280 $$$$ ZINC04000030 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.5108 1.6317 -1.3818 C 0 0 0 0 0 0 2.6109 1.3487 -0.1662 C 0 0 1 0 0 0 2.9109 0.3528 0.1637 H 0 0 0 0 0 0 2.8727 2.2823 1.0333 C 0 0 0 0 0 0 2.1621 3.6419 0.9185 C 0 0 0 0 0 0 0.6560 3.4898 0.6174 C 0 0 0 0 0 0 0.3698 2.6308 -0.6380 C 0 0 1 0 0 0 1.1122 1.2868 -0.4733 C 0 0 0 0 0 0 0.4719 0.1025 -0.3960 C 0 0 0 0 0 0 -1.0324 -0.0633 -0.3333 C 0 0 1 0 0 0 -1.2448 -0.7376 0.4991 H 0 0 0 0 0 0 -1.7724 1.2496 -0.0560 C 0 0 1 0 0 0 -1.8054 1.4646 1.0128 H 0 0 0 0 0 0 -1.1621 2.4320 -0.8252 C 0 0 0 0 0 0 -3.0715 0.9626 -0.5602 O 0 0 0 0 0 0 -3.0930 -0.0445 -1.4330 C 0 0 0 0 0 0 -4.0668 -0.5215 -2.0138 O 0 0 0 0 0 0 -1.6848 -0.5993 -1.6061 C 0 0 2 0 0 0 -1.2431 -0.1124 -2.4769 H 0 0 0 0 0 0 -1.6600 -2.1361 -1.7719 C 0 0 0 0 0 0 -2.5511 -4.0330 -3.1503 C 0 0 0 0 0 0 -2.7450 -4.2928 -4.6291 C 0 0 0 0 0 0 -3.5358 -5.3560 -5.0936 C 0 0 0 0 0 0 -3.6781 -5.5271 -6.4824 C 0 0 0 0 0 0 -3.0272 -4.6228 -7.3378 C 0 0 0 0 0 0 -2.2634 -3.5852 -6.7813 C 0 0 0 0 0 0 -2.1275 -3.4099 -5.4464 N 0 0 0 0 0 0 0.8259 3.3909 -1.9078 C 0 0 0 0 0 0 3.5768 2.6883 -1.6280 H 0 0 0 0 0 0 4.5324 1.3089 -1.1782 H 0 0 0 0 0 0 3.1715 1.0929 -2.2666 H 0 0 0 0 0 0 2.5189 1.7905 1.9408 H 0 0 0 0 0 0 3.9444 2.4288 1.1759 H 0 0 0 0 0 0 2.2904 4.1954 1.8497 H 0 0 0 0 0 0 2.6484 4.2487 0.1556 H 0 0 0 0 0 0 0.1744 3.0367 1.4852 H 0 0 0 0 0 0 0.2082 4.4792 0.5110 H 0 0 0 0 0 0 1.0476 -0.7948 -0.2202 H 0 0 0 0 0 0 -1.6974 3.3479 -0.5700 H 0 0 0 0 0 0 -1.3670 2.2771 -1.8856 H 0 0 0 0 0 0 -0.6281 -2.4868 -1.8249 H 0 0 0 0 0 0 -2.1099 -2.6053 -0.8945 H 0 0 0 0 0 0 -1.6556 -4.5652 -2.8252 H 0 0 0 0 0 0 -3.3974 -4.3993 -2.5672 H 0 0 0 0 0 0 -4.0259 -6.0426 -4.4164 H 0 0 0 0 0 0 -4.2732 -6.3352 -6.8842 H 0 0 0 0 0 0 -3.1116 -4.7237 -8.4112 H 0 0 0 0 0 0 -1.7551 -2.8750 -7.4168 H 0 0 0 0 0 0 0.8221 2.7441 -2.7857 H 0 0 0 0 0 0 0.1637 4.2315 -2.1206 H 0 0 0 0 0 0 1.8173 3.8243 -1.8294 H 0 0 0 0 0 0 -2.3926 -2.5797 -2.9808 N 0 3 0 0 0 0 -1.9198 -2.3201 -3.8452 H 0 0 0 0 0 0 -3.3108 -2.1485 -3.0114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC04000030 > 2_S_8_4_1_3 > 7_R_8_14_6_28 > 10_R_12_18_9_11 > 12_R_15_10_14_13 > 18_S_16_20_10_19 > -25.3761 > 7.01615e-05 > 1 > 2_S_8_4_1_3 > 7_R_8_14_6_28 > 10_R_12_18_9_11 > 12_R_15_10_14_13 > 18_S_16_20_10_19 > 2_S_8_4_1_3 > 7_R_8_14_6_28 > 10_R_12_18_9_11 > 12_R_15_10_14_13 > 18_S_16_20_10_19 > ZINC04000030-3281 $$$$ ZINC04000176 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.1178 2.6747 4.1447 C 0 0 0 0 0 0 -2.6397 2.7558 2.6891 C 0 0 1 0 0 0 -1.5767 2.9873 2.7279 H 0 0 0 0 0 0 -2.8743 1.4137 1.9481 C 0 0 0 0 0 0 -2.7987 1.8175 -0.5281 C 0 0 0 0 0 0 -2.1929 1.2678 -1.8297 C 0 0 0 0 0 0 -0.6764 1.5006 -1.8678 C 0 0 0 0 0 0 -0.0126 0.9041 -0.6186 C 0 0 0 0 0 0 -0.6541 1.4494 0.6752 C 0 0 2 0 0 0 -0.4856 2.5261 0.6776 H 0 0 0 0 0 0 0.0365 0.8837 1.9133 C 0 0 0 0 0 0 0.7603 1.7257 2.7852 C 0 0 0 0 0 0 1.3674 1.1655 3.9203 C 0 0 0 0 0 0 1.2527 -0.2178 4.1394 C 0 0 0 0 0 0 0.5750 -1.0280 3.3035 N 0 0 0 0 0 0 0.0111 -0.4955 2.2092 C 0 0 0 0 0 0 -3.3835 3.8060 2.0820 O 0 0 0 0 0 0 -2.7503 4.7810 1.4177 C 0 0 0 0 0 0 -1.5559 4.7346 1.1321 O 0 0 0 0 0 0 -3.6783 5.7446 1.0703 N 0 0 0 0 0 0 -3.4828 6.9290 0.3104 C 0 0 0 0 0 0 -2.2088 7.4537 -0.0188 C 0 0 0 0 0 0 -2.1025 8.6390 -0.7722 C 0 0 0 0 0 0 -3.2613 9.3131 -1.1994 C 0 0 0 0 0 0 -4.5298 8.8026 -0.8684 C 0 0 0 0 0 0 -4.6391 7.6181 -0.1149 C 0 0 0 0 0 0 -2.5760 1.9064 4.6977 H 0 0 0 0 0 0 -2.9547 3.6208 4.6625 H 0 0 0 0 0 0 -4.1820 2.4439 4.2067 H 0 0 0 0 0 0 -3.9431 1.2565 1.7945 H 0 0 0 0 0 0 -2.5718 0.6042 2.6138 H 0 0 0 0 0 0 -2.6957 2.9005 -0.5240 H 0 0 0 0 0 0 -3.8688 1.6037 -0.5140 H 0 0 0 0 0 0 -2.6606 1.7511 -2.6899 H 0 0 0 0 0 0 -2.4088 0.2025 -1.9289 H 0 0 0 0 0 0 -0.4661 2.5707 -1.9244 H 0 0 0 0 0 0 -0.2488 1.0583 -2.7695 H 0 0 0 0 0 0 -0.0812 -0.1843 -0.6582 H 0 0 0 0 0 0 1.0537 1.1389 -0.6319 H 0 0 0 0 0 0 0.8458 2.7869 2.5974 H 0 0 0 0 0 0 1.9284 1.7782 4.6128 H 0 0 0 0 0 0 1.7083 -0.6810 5.0024 H 0 0 0 0 0 0 -0.5154 -1.1864 1.5672 H 0 0 0 0 0 0 -4.6171 5.5648 1.3908 H 0 0 0 0 0 0 -1.2938 6.9794 0.3001 H 0 0 0 0 0 0 -1.1281 9.0363 -1.0184 H 0 0 0 0 0 0 -3.1771 10.2245 -1.7750 H 0 0 0 0 0 0 -5.4202 9.3235 -1.1908 H 0 0 0 0 0 0 -5.6242 7.2480 0.1293 H 0 0 0 0 0 0 -2.1346 1.2133 0.6609 N 0 3 1 0 0 0 -2.2257 0.2222 0.4876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 50 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04000176 > 2_S_17_4_1_3 > 9_R_50_11_8_10 > 50_R_9_4_5_51 > -4.17088 > 9.33604e-05 > 1 > 2_S_17_4_1_3 > 9_R_50_11_8_10 > 50_R_9_4_5_51 > 2_S_17_4_1_3 > 9_R_50_11_8_10 > 50_R_9_4_5_51 > ZINC04000176-3282 $$$$ ZINC04000434 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.4161 9.5711 -0.8067 C 0 0 0 0 0 0 -4.5519 9.7820 -1.8980 C 0 0 0 0 0 0 -3.9677 8.6833 -2.5583 C 0 0 0 0 0 0 -4.2442 7.3659 -2.1313 C 0 0 0 0 0 0 -5.1155 7.1623 -1.0374 C 0 0 0 0 0 0 -5.6977 8.2608 -0.3765 C 0 0 0 0 0 0 -3.6036 6.1866 -2.8448 C 0 0 1 0 0 0 -3.3344 6.4881 -3.8587 H 0 0 0 0 0 0 -2.3689 5.7716 -2.1648 C 0 0 0 0 0 0 -1.4025 5.3306 -1.5644 C 0 0 0 0 0 0 -0.3089 4.7038 -0.8089 C 0 0 0 0 0 0 0.1416 2.2866 -0.9749 C 0 0 0 0 0 0 -0.4082 0.8696 -0.7466 C 0 0 0 0 0 0 -0.7089 0.6355 0.7370 C 0 0 0 0 0 0 -1.6712 1.7138 1.2461 C 0 0 0 0 0 0 -1.1266 3.1375 0.9857 C 0 0 2 0 0 0 -0.1931 3.2309 1.5452 H 0 0 0 0 0 0 -2.0817 4.2001 1.5293 C 0 0 0 0 0 0 -1.6328 5.1768 2.4447 C 0 0 0 0 0 0 -2.5387 6.1434 2.9087 C 0 0 0 0 0 0 -3.8696 6.0963 2.4614 C 0 0 0 0 0 0 -4.3099 5.1581 1.6021 N 0 0 0 0 0 0 -3.4444 4.2340 1.1584 C 0 0 0 0 0 0 -4.4745 5.0825 -2.9367 O 0 0 0 0 0 0 -5.8668 10.4145 -0.3027 H 0 0 0 0 0 0 -4.3410 10.7889 -2.2300 H 0 0 0 0 0 0 -3.3081 8.8611 -3.3956 H 0 0 0 0 0 0 -5.3402 6.1620 -0.6948 H 0 0 0 0 0 0 -6.3634 8.0966 0.4591 H 0 0 0 0 0 0 -0.0676 5.3124 0.0633 H 0 0 0 0 0 0 0.5718 4.6936 -1.4533 H 0 0 0 0 0 0 1.1145 2.3888 -0.4897 H 0 0 0 0 0 0 0.3078 2.4320 -2.0442 H 0 0 0 0 0 0 0.3132 0.1291 -1.0978 H 0 0 0 0 0 0 -1.3118 0.7138 -1.3393 H 0 0 0 0 0 0 -1.1433 -0.3555 0.8821 H 0 0 0 0 0 0 0.2159 0.6519 1.3167 H 0 0 0 0 0 0 -2.6418 1.5715 0.7685 H 0 0 0 0 0 0 -1.8395 1.5702 2.3155 H 0 0 0 0 0 0 -0.6072 5.1973 2.7846 H 0 0 0 0 0 0 -2.2302 6.9108 3.6054 H 0 0 0 0 0 0 -4.5933 6.8240 2.7983 H 0 0 0 0 0 0 -3.8472 3.5152 0.4604 H 0 0 0 0 0 0 -5.3251 5.4149 -3.1939 H 0 0 0 0 0 0 -0.7867 3.3344 -0.4624 N 0 3 1 0 0 0 -1.6485 3.2105 -0.9777 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04000434 > 7_R_24_4_9_8 > 16_R_45_18_15_17 > 45_R_16_11_12_46 > 9.03982 > 0.000101236 > 1 > 7_R_24_4_9_8 > 16_R_45_18_15_17 > 45_R_16_11_12_46 > 7_R_24_4_9_8 > 16_R_45_18_15_17 > 45_R_16_11_12_46 > ZINC04000434-3283 $$$$ ZINC04000759 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.9972 9.2970 1.0901 C 0 0 0 0 0 0 4.7163 8.0361 0.6310 C 0 0 0 0 0 0 6.0825 7.8920 0.9578 C 0 0 0 0 0 0 6.7996 6.7496 0.5600 C 0 0 0 0 0 0 6.1576 5.7400 -0.1770 C 0 0 0 0 0 0 4.7965 5.8727 -0.5086 C 0 0 0 0 0 0 4.0571 7.0108 -0.1041 C 0 0 0 0 0 0 2.6041 7.1079 -0.4846 C 0 0 0 0 0 0 2.1110 8.1363 -0.9428 O 0 0 0 0 0 0 1.8993 5.9945 -0.2402 N 0 0 0 0 0 0 0.5729 5.8618 -0.4988 N 0 0 0 0 0 0 -0.0508 4.7684 -0.2240 C 0 0 0 0 0 0 0.4013 3.5021 0.3665 C 0 0 0 0 0 0 1.6560 3.0705 0.8478 C 0 0 0 0 0 0 1.7567 1.7637 1.3743 C 0 0 0 0 0 0 0.6277 0.9126 1.4195 C 0 0 0 0 0 0 -0.6249 1.3505 0.9383 C 0 0 0 0 0 0 -0.7083 2.6550 0.4122 C 0 0 0 0 0 0 -1.8319 3.3181 -0.1199 N 0 0 0 0 0 0 -1.4971 4.5664 -0.4913 C 0 0 0 0 0 0 -2.2841 5.3834 -0.9765 O 0 0 0 0 0 0 -3.1916 2.7742 -0.1747 C 0 0 0 0 0 0 -3.8804 2.9114 -2.5839 C 0 0 0 0 0 0 -5.2048 3.1597 -3.3008 C 0 0 0 0 0 0 -6.2453 2.8427 -2.2286 C 0 0 0 0 0 0 -5.5639 3.2063 -0.9010 C 0 0 0 0 0 0 3.0752 9.0534 1.6183 H 0 0 0 0 0 0 4.6166 9.8890 1.7643 H 0 0 0 0 0 0 3.7480 9.9241 0.2330 H 0 0 0 0 0 0 6.5941 8.6645 1.5146 H 0 0 0 0 0 0 7.8467 6.6556 0.8111 H 0 0 0 0 0 0 6.7155 4.8718 -0.4979 H 0 0 0 0 0 0 4.3305 5.0986 -1.1007 H 0 0 0 0 0 0 2.3765 5.2150 0.1794 H 0 0 0 0 0 0 2.5334 3.6980 0.8343 H 0 0 0 0 0 0 2.7067 1.4092 1.7518 H 0 0 0 0 0 0 0.7288 -0.0829 1.8311 H 0 0 0 0 0 0 -1.4763 0.6874 0.9866 H 0 0 0 0 0 0 -3.1574 1.6907 -0.2954 H 0 0 0 0 0 0 -3.6181 2.9537 0.8139 H 0 0 0 0 0 0 -3.0509 3.4513 -3.0447 H 0 0 0 0 0 0 -3.6443 1.8459 -2.6126 H 0 0 0 0 0 0 -5.3225 2.5528 -4.2005 H 0 0 0 0 0 0 -5.2804 4.2078 -3.5979 H 0 0 0 0 0 0 -6.4779 1.7762 -2.2464 H 0 0 0 0 0 0 -7.1823 3.3809 -2.3831 H 0 0 0 0 0 0 -5.7646 2.4403 -0.1493 H 0 0 0 0 0 0 -5.9426 4.1537 -0.5130 H 0 0 0 0 0 0 -4.1160 3.3487 -1.1903 N 0 3 0 0 0 0 -3.9096 4.3479 -1.1872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04000759 > 99.8779 > 8.72283e-05 > 1 > ZINC04000759-3284 $$$$ ZINC04000760 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.3484 2.3129 1.1526 C 0 0 0 0 0 0 2.3114 1.5738 0.3182 C 0 0 0 0 0 0 2.2038 0.1751 0.4798 C 0 0 0 0 0 0 1.2644 -0.5639 -0.2609 C 0 0 0 0 0 0 0.4238 0.0901 -1.1773 C 0 0 0 0 0 0 0.5222 1.4836 -1.3473 C 0 0 0 0 0 0 1.4561 2.2444 -0.6020 C 0 0 0 0 0 0 1.5312 3.7320 -0.8284 C 0 0 0 0 0 0 2.6019 4.3307 -0.9137 O 0 0 0 0 0 0 0.3419 4.3454 -0.8923 N 0 0 0 0 0 0 0.1781 5.6852 -1.0706 N 0 0 0 0 0 0 -1.0087 6.1813 -1.1543 C 0 0 0 0 0 0 -1.3418 7.5843 -1.3293 C 0 0 0 0 0 0 -0.5108 8.7118 -1.4487 C 0 0 0 0 0 0 -1.1279 9.9716 -1.6155 C 0 0 0 0 0 0 -2.5392 10.0844 -1.6591 C 0 0 0 0 0 0 -3.3624 8.9417 -1.5382 C 0 0 0 0 0 0 -2.7300 7.6925 -1.3734 C 0 0 0 0 0 0 -3.2989 6.4095 -1.2310 N 0 0 0 0 0 0 -2.3276 5.4838 -1.1164 C 0 0 0 0 0 0 -2.5081 4.2667 -1.0411 O 0 0 0 0 0 0 -4.7317 6.1183 -1.2043 C 0 0 0 0 0 0 -4.9641 4.3491 -2.9657 C 0 0 0 0 0 0 -6.0841 3.9220 -3.9094 C 0 0 0 0 0 0 -7.3355 4.4877 -3.2419 C 0 0 0 0 0 0 -6.8515 5.7246 -2.4694 C 0 0 0 0 0 0 4.1571 2.6761 0.5172 H 0 0 0 0 0 0 2.9039 3.1659 1.6658 H 0 0 0 0 0 0 3.7885 1.6655 1.9114 H 0 0 0 0 0 0 2.8491 -0.3440 1.1745 H 0 0 0 0 0 0 1.1972 -1.6347 -0.1308 H 0 0 0 0 0 0 -0.2876 -0.4811 -1.7560 H 0 0 0 0 0 0 -0.1179 1.9626 -2.0735 H 0 0 0 0 0 0 -0.5030 3.7949 -0.7893 H 0 0 0 0 0 0 0.5665 8.6165 -1.4121 H 0 0 0 0 0 0 -0.5150 10.8584 -1.7072 H 0 0 0 0 0 0 -2.9871 11.0614 -1.7823 H 0 0 0 0 0 0 -4.4358 9.0550 -1.5673 H 0 0 0 0 0 0 -4.9221 5.3614 -0.4393 H 0 0 0 0 0 0 -5.2461 7.0101 -0.8443 H 0 0 0 0 0 0 -3.9896 4.3628 -3.4570 H 0 0 0 0 0 0 -4.9061 3.6454 -2.1322 H 0 0 0 0 0 0 -6.1306 2.8401 -4.0486 H 0 0 0 0 0 0 -5.9445 4.3747 -4.8930 H 0 0 0 0 0 0 -7.7444 3.7529 -2.5452 H 0 0 0 0 0 0 -8.1221 4.7205 -3.9622 H 0 0 0 0 0 0 -7.2553 5.7091 -1.4547 H 0 0 0 0 0 0 -7.1964 6.6456 -2.9426 H 0 0 0 0 0 0 -5.3667 5.6887 -2.4780 N 0 3 0 0 0 0 -5.0779 6.3443 -3.1914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04000760 > 100.991 > 5.60088e-05 > 1 > ZINC04000760-3285 $$$$ ZINC04000912 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.6047 -4.2833 -8.6775 C 0 0 0 0 0 0 -2.0974 -4.0408 -8.7690 C 0 0 0 0 0 0 -1.5348 -4.2498 -7.4822 O 0 0 0 0 0 0 -0.1649 -4.1735 -7.3462 C 0 0 0 0 0 0 0.7123 -3.7372 -8.3705 C 0 0 0 0 0 0 2.1018 -3.6835 -8.1454 C 0 0 0 0 0 0 2.6320 -4.0689 -6.9004 C 0 0 0 0 0 0 1.7691 -4.5018 -5.8769 C 0 0 0 0 0 0 0.3761 -4.5394 -6.0935 C 0 0 0 0 0 0 -0.4546 -4.9902 -5.1007 O 0 0 0 0 0 0 -0.6898 -4.2421 -3.9676 C 0 0 0 0 0 0 -0.7448 -2.8817 -3.8977 C 0 0 0 0 0 0 -1.0002 -2.2004 -2.7281 O 0 0 0 0 0 0 -1.2947 -2.8849 -1.5724 C 0 0 0 0 0 0 -1.2620 -4.2937 -1.5238 C 0 0 0 0 0 0 -0.9367 -5.0496 -2.7561 C 0 0 0 0 0 0 -0.8601 -6.2778 -2.7564 O 0 0 0 0 0 0 -1.5426 -4.9630 -0.3128 C 0 0 0 0 0 0 -1.8494 -4.2295 0.8483 C 0 0 0 0 0 0 -1.8867 -2.8228 0.8016 C 0 0 0 0 0 0 -1.6218 -2.1466 -0.4119 C 0 0 0 0 0 0 -1.6917 -0.6276 -0.4874 C 0 0 0 0 0 0 -0.3540 1.4022 -0.8754 C 0 0 0 0 0 0 0.3215 -0.1764 0.8861 C 0 0 0 0 0 0 -2.1571 -2.1133 1.9352 O 0 0 0 0 0 0 -0.5834 -1.8935 -5.0392 C 0 0 0 0 0 0 -3.8157 -5.3022 -8.3519 H 0 0 0 0 0 0 -4.0689 -3.6009 -7.9656 H 0 0 0 0 0 0 -4.0835 -4.1360 -9.6457 H 0 0 0 0 0 0 -1.9104 -3.0199 -9.1052 H 0 0 0 0 0 0 -1.6586 -4.7274 -9.4950 H 0 0 0 0 0 0 0.3447 -3.4414 -9.3411 H 0 0 0 0 0 0 2.7629 -3.3573 -8.9359 H 0 0 0 0 0 0 3.7000 -4.0447 -6.7365 H 0 0 0 0 0 0 2.1759 -4.8183 -4.9281 H 0 0 0 0 0 0 -1.5202 -6.0446 -0.2727 H 0 0 0 0 0 0 -2.0518 -4.7635 1.7668 H 0 0 0 0 0 0 -2.3298 -0.2220 0.2995 H 0 0 0 0 0 0 -2.1841 -0.3643 -1.4252 H 0 0 0 0 0 0 0.6565 1.8138 -0.8973 H 0 0 0 0 0 0 -0.7633 1.4934 -1.8830 H 0 0 0 0 0 0 -0.9565 2.0213 -0.2079 H 0 0 0 0 0 0 -0.2651 0.2813 1.6848 H 0 0 0 0 0 0 0.4598 -1.2294 1.1348 H 0 0 0 0 0 0 1.3108 0.2835 0.8874 H 0 0 0 0 0 0 -2.4519 -2.6541 2.6589 H 0 0 0 0 0 0 -0.8102 -0.8779 -4.7159 H 0 0 0 0 0 0 0.4360 -1.8990 -5.4252 H 0 0 0 0 0 0 -1.2701 -2.1351 -5.8507 H 0 0 0 0 0 0 -0.3426 -0.0115 -0.4313 N 0 3 0 0 0 0 0.2122 -0.5222 -1.1055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 2 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 50 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 50 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 50 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04000912 > 35.738 > 8.78551e-05 > 1 > ZINC04000912-3286 $$$$ ZINC04000913 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.3416 3.0224 -1.6818 C 0 0 0 0 0 0 -0.6470 3.8471 -0.4444 C 0 0 0 0 0 0 -0.7004 3.4011 0.8405 C 0 0 0 0 0 0 -1.0932 4.3241 1.9227 C 0 0 0 0 0 0 -1.1794 3.9631 3.0961 O 0 0 0 0 0 0 -1.3743 5.7217 1.5164 C 0 0 0 0 0 0 -1.7412 6.6927 2.4734 C 0 0 0 0 0 0 -2.0087 8.0154 2.0761 C 0 0 0 0 0 0 -1.9062 8.3739 0.7191 C 0 0 0 0 0 0 -1.5264 7.4102 -0.2451 C 0 0 0 0 0 0 -1.2665 6.0774 0.1548 C 0 0 0 0 0 0 -0.9186 5.1496 -0.7990 O 0 0 0 0 0 0 -1.3968 7.8183 -1.7076 C 0 0 0 0 0 0 -3.7916 7.5302 -2.3063 C 0 0 0 0 0 0 -5.0862 8.2848 -2.6563 C 0 0 0 0 0 0 -4.9140 9.1200 -3.9327 C 0 0 0 0 0 0 -3.7039 10.0545 -3.7955 C 0 0 0 0 0 0 -2.4334 9.2688 -3.4254 C 0 0 0 0 0 0 -2.2043 9.6502 0.3284 O 0 0 0 0 0 0 -0.4593 2.1076 1.2491 O 0 0 0 0 0 0 0.5570 1.3804 0.6861 C 0 0 0 0 0 0 1.9007 1.7683 0.8636 C 0 0 0 0 0 0 2.9403 1.0098 0.2904 C 0 0 0 0 0 0 2.6463 -0.1555 -0.4607 C 0 0 0 0 0 0 1.3008 -0.5438 -0.6155 C 0 0 0 0 0 0 0.2614 0.2110 -0.0398 C 0 0 0 0 0 0 3.5957 -0.9528 -1.0595 O 0 0 0 0 0 0 4.9653 -0.6463 -0.8416 C 0 0 0 0 0 0 -0.9463 2.1156 -1.6981 H 0 0 0 0 0 0 -0.5626 3.5817 -2.5907 H 0 0 0 0 0 0 0.7119 2.7427 -1.7127 H 0 0 0 0 0 0 -1.8218 6.4209 3.5182 H 0 0 0 0 0 0 -2.2981 8.7379 2.8272 H 0 0 0 0 0 0 -0.5638 8.5210 -1.7651 H 0 0 0 0 0 0 -1.1371 6.9772 -2.3513 H 0 0 0 0 0 0 -3.5795 6.7783 -3.0689 H 0 0 0 0 0 0 -3.9390 6.9900 -1.3696 H 0 0 0 0 0 0 -5.3759 8.9331 -1.8272 H 0 0 0 0 0 0 -5.9070 7.5767 -2.7857 H 0 0 0 0 0 0 -5.8180 9.7000 -4.1284 H 0 0 0 0 0 0 -4.7818 8.4622 -4.7938 H 0 0 0 0 0 0 -3.9084 10.8131 -3.0376 H 0 0 0 0 0 0 -3.5482 10.5970 -4.7300 H 0 0 0 0 0 0 -1.6095 9.9701 -3.2803 H 0 0 0 0 0 0 -2.1465 8.6115 -4.2486 H 0 0 0 0 0 0 -2.2848 10.2445 1.0689 H 0 0 0 0 0 0 2.1378 2.6467 1.4452 H 0 0 0 0 0 0 3.9561 1.3393 0.4456 H 0 0 0 0 0 0 1.0677 -1.4373 -1.1764 H 0 0 0 0 0 0 -0.7638 -0.1074 -0.1582 H 0 0 0 0 0 0 5.2166 -0.6729 0.2196 H 0 0 0 0 0 0 5.5843 -1.3891 -1.3448 H 0 0 0 0 0 0 5.2252 0.3306 -1.2512 H 0 0 0 0 0 0 -2.6394 8.4658 -2.1916 N 0 3 0 0 0 0 -2.8522 9.1204 -1.4419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 54 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04000913 > 43.461 > 0.000114558 > 1 > ZINC04000913-3287 $$$$ ZINC04000980 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.3157 9.4126 -2.0638 C 0 0 0 0 0 0 0.3877 9.0340 -0.5694 C 0 0 0 0 0 0 -0.7559 8.0552 -0.2554 C 0 0 0 0 0 0 0.2469 10.2695 0.3443 C 0 0 0 0 0 0 1.5730 8.2860 -0.2703 O 0 0 0 0 0 0 2.8460 8.7424 -0.4070 C 0 0 0 0 0 0 3.1071 9.8839 -0.7906 O 0 0 0 0 0 0 3.8885 7.7521 -0.0559 C 0 0 0 0 0 0 5.2798 8.1055 0.0975 C 0 0 0 0 0 0 6.0807 7.0305 0.3821 C 0 0 0 0 0 0 5.1720 5.5628 0.5103 S 0 0 0 0 0 0 3.6724 6.3947 0.1470 C 0 0 0 0 0 0 2.5034 5.6710 0.1501 N 0 0 0 0 0 0 2.3605 4.7001 -0.6609 C 0 0 0 0 0 0 1.1485 3.8466 -0.7651 C 0 0 0 0 0 0 1.1490 2.8126 -1.7300 C 0 0 0 0 0 0 0.0350 1.9657 -1.8879 C 0 0 0 0 0 0 -1.1007 2.1425 -1.0784 C 0 0 0 0 0 0 -1.1191 3.1654 -0.1136 C 0 0 0 0 0 0 -0.0078 4.0152 0.0484 C 0 0 0 0 0 0 -0.0913 4.9889 1.0033 O 0 0 0 0 0 0 7.5579 7.0699 0.6046 C 0 0 0 0 0 0 7.3189 9.5248 0.5722 C 0 0 0 0 0 0 5.9033 9.4730 -0.0385 C 0 0 0 0 0 0 9.5700 8.4973 0.4663 C 0 0 0 0 0 0 0.4370 8.5360 -2.7008 H 0 0 0 0 0 0 -0.6478 9.8620 -2.3070 H 0 0 0 0 0 0 1.0804 10.1358 -2.3459 H 0 0 0 0 0 0 -0.7432 7.7488 0.7913 H 0 0 0 0 0 0 -1.7314 8.5016 -0.4514 H 0 0 0 0 0 0 -0.6841 7.1493 -0.8588 H 0 0 0 0 0 0 1.0088 11.0224 0.1444 H 0 0 0 0 0 0 -0.7198 10.7533 0.2008 H 0 0 0 0 0 0 0.3208 9.9942 1.3969 H 0 0 0 0 0 0 3.1677 4.4496 -1.3560 H 0 0 0 0 0 0 2.0102 2.6578 -2.3639 H 0 0 0 0 0 0 0.0500 1.1795 -2.6298 H 0 0 0 0 0 0 -1.9584 1.4953 -1.1948 H 0 0 0 0 0 0 -1.9926 3.3000 0.5085 H 0 0 0 0 0 0 0.7004 5.5174 1.0248 H 0 0 0 0 0 0 8.0365 6.2381 0.0850 H 0 0 0 0 0 0 7.7606 6.9376 1.6692 H 0 0 0 0 0 0 7.7994 10.4633 0.2900 H 0 0 0 0 0 0 7.2512 9.5231 1.6623 H 0 0 0 0 0 0 5.9378 9.7578 -1.0915 H 0 0 0 0 0 0 5.2918 10.2294 0.4564 H 0 0 0 0 0 0 9.7242 8.5430 1.5460 H 0 0 0 0 0 0 10.1430 7.6532 0.0788 H 0 0 0 0 0 0 9.9869 9.4053 0.0272 H 0 0 0 0 0 0 8.1329 8.3585 0.1334 N 0 3 1 0 0 0 8.0628 8.3354 -0.8751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 50 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04000980 > 50_R_22_23_25_51 > 58.985 > 0.000125508 > 1 > 50_R_22_23_25_51 > 50_R_22_23_25_51 > ZINC04000980-3288 $$$$ ZINC04001001 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.6355 -2.2615 -0.5295 C 0 0 0 0 0 0 3.9160 -0.7795 -0.2911 C 0 0 0 0 0 0 2.7400 0.0914 -0.0923 C 0 0 0 0 0 0 1.4108 -0.3919 -0.0960 C 0 0 0 0 0 0 0.3285 0.4837 0.1047 C 0 0 0 0 0 0 0.5624 1.8562 0.3014 C 0 0 0 0 0 0 1.8831 2.3588 0.2886 C 0 0 0 0 0 0 2.9712 1.4695 0.1061 C 0 0 0 0 0 0 4.2492 1.9718 0.1352 O 0 0 0 0 0 0 5.3708 1.2139 -0.0268 C 0 0 0 0 0 0 6.4748 1.7491 0.0338 O 0 0 0 0 0 0 5.1661 -0.2493 -0.2682 C 0 0 0 0 0 0 6.4473 -1.0652 -0.4706 C 0 0 0 0 0 0 6.7385 -1.4008 -1.9254 C 0 0 0 0 0 0 6.7913 -2.7452 -2.3530 C 0 0 0 0 0 0 7.0611 -3.0507 -3.7010 C 0 0 0 0 0 0 7.2868 -2.0150 -4.6275 C 0 0 0 0 0 0 7.2475 -0.6729 -4.2040 C 0 0 0 0 0 0 6.9766 -0.3666 -2.8565 C 0 0 0 0 0 0 2.1138 3.8576 0.4626 C 0 0 0 0 0 0 2.1880 3.8633 2.9449 C 0 0 0 0 0 0 1.4170 4.2763 4.2096 C 0 0 0 0 0 0 1.2007 5.7949 4.2549 C 0 0 0 0 0 0 0.5123 6.2813 2.9678 C 0 0 2 0 0 0 -0.4814 5.8304 2.9238 H 0 0 0 0 0 0 1.3082 5.8251 1.7269 C 0 0 0 0 0 0 0.3173 7.8042 2.9838 C 0 0 0 0 0 0 -0.4867 2.7017 0.5355 O 0 0 0 0 0 0 3.0257 -2.3909 -1.4243 H 0 0 0 0 0 0 4.5306 -2.8601 -0.6754 H 0 0 0 0 0 0 3.1030 -2.6917 0.3191 H 0 0 0 0 0 0 1.1984 -1.4402 -0.2477 H 0 0 0 0 0 0 -0.6753 0.0811 0.1092 H 0 0 0 0 0 0 7.3200 -0.5517 -0.0649 H 0 0 0 0 0 0 6.3863 -1.9799 0.1184 H 0 0 0 0 0 0 6.6295 -3.5520 -1.6529 H 0 0 0 0 0 0 7.1012 -4.0810 -4.0244 H 0 0 0 0 0 0 7.4992 -2.2506 -5.6606 H 0 0 0 0 0 0 7.4331 0.1212 -4.9128 H 0 0 0 0 0 0 6.9639 0.6669 -2.5415 H 0 0 0 0 0 0 3.1687 4.1320 0.4302 H 0 0 0 0 0 0 1.6468 4.3461 -0.3942 H 0 0 0 0 0 0 2.2793 2.7761 2.9247 H 0 0 0 0 0 0 3.2046 4.2601 2.9798 H 0 0 0 0 0 0 1.9614 3.9542 5.0993 H 0 0 0 0 0 0 0.4534 3.7648 4.2442 H 0 0 0 0 0 0 2.1596 6.3009 4.3841 H 0 0 0 0 0 0 0.5995 6.0563 5.1280 H 0 0 0 0 0 0 2.2803 6.3216 1.6967 H 0 0 0 0 0 0 0.7719 6.1288 0.8257 H 0 0 0 0 0 0 -0.2077 8.1498 2.0921 H 0 0 0 0 0 0 -0.2746 8.1164 3.8459 H 0 0 0 0 0 0 1.2697 8.3341 3.0333 H 0 0 0 0 0 0 -1.3302 2.2967 0.3553 H 0 0 0 0 0 0 1.5011 4.3517 1.7186 N 0 3 1 0 0 0 0.5744 3.9336 1.6971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 55 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04001001 > 24_R_26_23_27_25 > 55_S_20_26_21_56 > 40.7359 > 8.36794e-05 > 1 > 24_R_26_23_27_25 > 55_S_20_26_21_56 > 24_R_26_23_27_25 > 55_S_20_26_21_56 > ZINC04001001-3289 $$$$ ZINC04001002 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.7300 3.2131 0.1185 C 0 0 0 0 0 0 -2.3682 3.8971 0.0269 C 0 0 0 0 0 0 -1.1854 3.0137 0.0587 C 0 0 0 0 0 0 -1.2680 1.6033 0.1201 C 0 0 0 0 0 0 -0.1010 0.8167 0.1176 C 0 0 0 0 0 0 1.1638 1.4307 0.0656 C 0 0 0 0 0 0 1.2624 2.8393 0.0291 C 0 0 0 0 0 0 0.0851 3.6233 0.0101 C 0 0 0 0 0 0 0.2147 4.9868 -0.0900 O 0 0 0 0 0 0 -0.8411 5.8451 -0.1656 C 0 0 0 0 0 0 -0.6250 7.0455 -0.3098 O 0 0 0 0 0 0 -2.2093 5.2418 -0.0862 C 0 0 0 0 0 0 -3.3671 6.2438 -0.1402 C 0 0 0 0 0 0 -4.0195 6.3505 -1.5103 C 0 0 0 0 0 0 -3.2985 6.8926 -2.5964 C 0 0 0 0 0 0 -3.8976 6.9944 -3.8669 C 0 0 0 0 0 0 -5.2226 6.5589 -4.0580 C 0 0 0 0 0 0 -5.9502 6.0283 -2.9759 C 0 0 0 0 0 0 -5.3524 5.9279 -1.7048 C 0 0 0 0 0 0 2.6242 3.5266 0.0099 C 0 0 0 0 0 0 3.2016 3.0228 -2.3503 C 0 0 0 0 0 0 3.4019 3.6395 -3.7449 C 0 0 0 0 0 0 4.5202 4.6899 -3.7321 C 0 0 0 0 0 0 4.2483 5.7547 -2.6558 C 0 0 1 0 0 0 3.3329 6.2855 -2.9263 H 0 0 0 0 0 0 4.0364 5.0858 -1.2815 C 0 0 0 0 0 0 5.3755 6.7960 -2.6077 C 0 0 0 0 0 0 2.2916 0.6642 0.0267 O 0 0 0 0 0 0 -3.8706 2.5344 -0.7234 H 0 0 0 0 0 0 -3.8063 2.6392 1.0426 H 0 0 0 0 0 0 -4.5702 3.9015 0.1068 H 0 0 0 0 0 0 -2.2235 1.1006 0.1575 H 0 0 0 0 0 0 -0.1955 -0.2602 0.1497 H 0 0 0 0 0 0 -4.1127 5.9786 0.6087 H 0 0 0 0 0 0 -3.0439 7.2420 0.1589 H 0 0 0 0 0 0 -2.2871 7.2461 -2.4590 H 0 0 0 0 0 0 -3.3453 7.4158 -4.6944 H 0 0 0 0 0 0 -5.6853 6.6420 -5.0311 H 0 0 0 0 0 0 -6.9714 5.7050 -3.1200 H 0 0 0 0 0 0 -5.9299 5.5298 -0.8831 H 0 0 0 0 0 0 2.5960 4.3299 0.7482 H 0 0 0 0 0 0 3.4182 2.8564 0.3430 H 0 0 0 0 0 0 4.0811 2.4413 -2.0663 H 0 0 0 0 0 0 2.3680 2.3204 -2.3938 H 0 0 0 0 0 0 2.4720 4.0946 -4.0910 H 0 0 0 0 0 0 3.6400 2.8561 -4.4670 H 0 0 0 0 0 0 4.5993 5.1572 -4.7158 H 0 0 0 0 0 0 5.4808 4.2045 -3.5484 H 0 0 0 0 0 0 3.7919 5.8537 -0.5447 H 0 0 0 0 0 0 4.9604 4.6106 -0.9453 H 0 0 0 0 0 0 6.3340 6.3446 -2.3474 H 0 0 0 0 0 0 5.4983 7.2881 -3.5739 H 0 0 0 0 0 0 5.1675 7.5769 -1.8747 H 0 0 0 0 0 0 2.1344 -0.2614 0.1742 H 0 0 0 0 0 0 2.9453 4.0770 -1.3307 N 0 3 2 0 0 0 2.1171 4.5773 -1.6233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 55 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04001002 > 24_S_26_23_27_25 > 55_R_20_26_21_56 > 42.3748 > 0.000124496 > 1 > 24_S_26_23_27_25 > 55_R_20_26_21_56 > 24_S_26_23_27_25 > 55_R_20_26_21_56 > ZINC04001002-3290 $$$$ ZINC04001015 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -7.9957 8.5339 -0.7489 C 0 0 0 0 0 0 -6.8195 8.7875 0.0059 O 0 0 0 0 0 0 -5.7917 7.8740 -0.0639 C 0 0 0 0 0 0 -4.6625 8.1253 0.7387 C 0 0 0 0 0 0 -3.5620 7.2474 0.7348 C 0 0 0 0 0 0 -3.5756 6.0911 -0.0774 C 0 0 0 0 0 0 -4.7028 5.8389 -0.8910 C 0 0 0 0 0 0 -5.8028 6.7186 -0.8829 C 0 0 0 0 0 0 -2.4038 5.1847 -0.1042 C 0 0 0 0 0 0 -1.1563 5.7079 -0.1161 C 0 0 0 0 0 0 0.0182 4.9943 -0.0971 O 0 0 0 0 0 0 -0.0310 3.6254 0.0199 C 0 0 0 0 0 0 -1.2630 2.9372 0.0572 C 0 0 0 0 0 0 -2.5315 3.7082 -0.0018 C 0 0 0 0 0 0 -3.6220 3.1392 0.0277 O 0 0 0 0 0 0 -1.2770 1.5287 0.1554 C 0 0 0 0 0 0 -0.0697 0.8080 0.2089 C 0 0 0 0 0 0 1.1597 1.4926 0.1723 C 0 0 0 0 0 0 1.1833 2.9041 0.0888 C 0 0 0 0 0 0 2.5044 3.6616 0.0736 C 0 0 0 0 0 0 3.1493 2.9236 -2.2030 C 0 0 0 0 0 0 3.8142 3.2760 -3.5487 C 0 0 0 0 0 0 5.3504 3.3007 -3.4678 C 0 0 0 0 0 0 5.9293 4.5045 -2.7126 C 0 0 0 0 0 0 5.3586 4.7006 -1.2982 C 0 0 0 0 0 0 3.8929 5.1778 -1.3098 C 0 0 0 0 0 0 2.3278 0.7883 0.1957 O 0 0 0 0 0 0 -8.7184 9.3294 -0.5668 H 0 0 0 0 0 0 -7.7868 8.5179 -1.8194 H 0 0 0 0 0 0 -8.4624 7.5922 -0.4568 H 0 0 0 0 0 0 -4.6480 9.0033 1.3683 H 0 0 0 0 0 0 -2.7195 7.4691 1.3730 H 0 0 0 0 0 0 -4.7392 4.9658 -1.5267 H 0 0 0 0 0 0 -6.6455 6.4838 -1.5151 H 0 0 0 0 0 0 -0.9679 6.7714 -0.1548 H 0 0 0 0 0 0 -2.2187 0.9959 0.1877 H 0 0 0 0 0 0 -0.1064 -0.2708 0.2752 H 0 0 0 0 0 0 2.3849 4.5297 0.7236 H 0 0 0 0 0 0 3.3051 3.0723 0.5233 H 0 0 0 0 0 0 3.7542 2.1765 -1.6855 H 0 0 0 0 0 0 2.1958 2.4350 -2.4101 H 0 0 0 0 0 0 3.4182 4.1978 -3.9770 H 0 0 0 0 0 0 3.5483 2.4932 -4.2618 H 0 0 0 0 0 0 5.7572 3.3055 -4.4811 H 0 0 0 0 0 0 5.7138 2.3746 -3.0184 H 0 0 0 0 0 0 5.7850 5.4123 -3.3013 H 0 0 0 0 0 0 7.0115 4.3776 -2.6429 H 0 0 0 0 0 0 5.9597 5.4739 -0.8160 H 0 0 0 0 0 0 5.4946 3.8069 -0.6871 H 0 0 0 0 0 0 3.7203 5.8094 -2.1827 H 0 0 0 0 0 0 3.7239 5.8412 -0.4598 H 0 0 0 0 0 0 2.2108 -0.1348 0.3892 H 0 0 0 0 0 0 2.8809 4.0831 -1.3015 N 0 3 0 0 0 0 2.0389 4.5142 -1.6579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 53 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04001015 > 52.2061 > 9.81946e-05 > 1 > ZINC04001015-3291 $$$$ ZINC04001026 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.9297 -2.7632 -1.4618 C 0 0 0 0 0 0 3.0729 -2.9842 -0.2209 C 0 0 0 0 0 0 3.7099 -3.5361 0.9040 C 0 0 0 0 0 0 2.9992 -3.8327 2.0778 C 0 0 0 0 0 0 1.6104 -3.5906 2.1641 C 0 0 0 0 0 0 0.9637 -3.9676 3.4600 C 0 0 0 0 0 0 1.7059 -4.5330 4.4517 C 0 0 0 0 0 0 3.1740 -4.7660 4.2861 C 0 0 0 0 0 0 3.8820 -5.2772 5.1504 O 0 0 0 0 0 0 3.7180 -4.3776 3.1097 O 0 0 0 0 0 0 1.1358 -4.9693 5.8089 C 0 0 0 0 0 0 0.2838 -6.2291 5.7485 C 0 0 0 0 0 0 -1.0223 -6.2319 6.2845 C 0 0 0 0 0 0 -1.8099 -7.3980 6.2277 C 0 0 0 0 0 0 -1.2940 -8.5696 5.6417 C 0 0 0 0 0 0 0.0125 -8.5761 5.1173 C 0 0 0 0 0 0 0.8004 -7.4103 5.1729 C 0 0 0 0 0 0 -0.5365 -3.7155 3.6381 C 0 0 0 0 0 0 0.9622 -3.0235 1.0237 C 0 0 0 0 0 0 1.6836 -2.6930 -0.1570 C 0 0 0 0 0 0 0.9322 -2.0808 -1.3525 C 0 0 0 0 0 0 -0.0432 -0.0629 -0.2260 C 0 0 0 0 0 0 -0.3030 1.4424 -0.4015 C 0 0 0 0 0 0 1.0150 2.2198 -0.5106 C 0 0 0 0 0 0 1.8859 1.6454 -1.6405 C 0 0 2 0 0 0 1.3602 1.8006 -2.5850 H 0 0 0 0 0 0 2.0968 0.1296 -1.4411 C 0 0 0 0 0 0 3.2248 2.3899 -1.7421 C 0 0 0 0 0 0 -0.3811 -2.7836 1.0170 O 0 0 0 0 0 0 4.2417 -1.7241 -1.5511 H 0 0 0 0 0 0 4.8444 -3.3560 -1.4016 H 0 0 0 0 0 0 3.4346 -3.0783 -2.3790 H 0 0 0 0 0 0 4.7684 -3.7589 0.8755 H 0 0 0 0 0 0 1.9185 -5.1431 6.5483 H 0 0 0 0 0 0 0.5618 -4.1456 6.2325 H 0 0 0 0 0 0 -1.4278 -5.3434 6.7467 H 0 0 0 0 0 0 -2.8081 -7.3976 6.6417 H 0 0 0 0 0 0 -1.8958 -9.4665 5.6052 H 0 0 0 0 0 0 0.4140 -9.4794 4.6810 H 0 0 0 0 0 0 1.8077 -7.4343 4.7821 H 0 0 0 0 0 0 -1.1138 -4.3134 2.9321 H 0 0 0 0 0 0 -0.9148 -3.9861 4.6200 H 0 0 0 0 0 0 -0.7691 -2.6567 3.5201 H 0 0 0 0 0 0 -0.0651 -2.5184 -1.4181 H 0 0 0 0 0 0 1.3986 -2.3763 -2.2899 H 0 0 0 0 0 0 0.4404 -0.2393 0.7364 H 0 0 0 0 0 0 -1.0003 -0.5864 -0.2064 H 0 0 0 0 0 0 -0.9129 1.6199 -1.2890 H 0 0 0 0 0 0 -0.8838 1.8191 0.4426 H 0 0 0 0 0 0 0.8075 3.2765 -0.6907 H 0 0 0 0 0 0 1.5509 2.1729 0.4397 H 0 0 0 0 0 0 2.6999 -0.0506 -0.5488 H 0 0 0 0 0 0 2.6533 -0.2612 -2.2937 H 0 0 0 0 0 0 3.8301 2.0152 -2.5687 H 0 0 0 0 0 0 3.0704 3.4563 -1.9151 H 0 0 0 0 0 0 3.8137 2.2902 -0.8291 H 0 0 0 0 0 0 -0.8001 -3.1683 1.7802 H 0 0 0 0 0 0 0.8034 -0.5937 -1.3282 N 0 3 1 0 0 0 0.2961 -0.3704 -2.1721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 20 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 19 2 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 58 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04001026 > 25_R_27_24_28_26 > 58_S_21_27_22_59 > 63.6693 > 7.1516e-05 > 1 > 25_R_27_24_28_26 > 58_S_21_27_22_59 > 25_R_27_24_28_26 > 58_S_21_27_22_59 > ZINC04001026-3292 $$$$ ZINC04001027 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.4360 0.5539 0.7274 C 0 0 0 0 0 0 1.2449 1.4719 0.4957 C 0 0 0 0 0 0 -0.0457 0.9547 0.7019 C 0 0 0 0 0 0 -1.1887 1.7525 0.5200 C 0 0 0 0 0 0 -1.0751 3.1047 0.1225 C 0 0 0 0 0 0 -2.3618 3.8498 -0.0317 C 0 0 0 0 0 0 -3.5468 3.2039 0.1462 C 0 0 0 0 0 0 -3.5931 1.7579 0.5272 C 0 0 0 0 0 0 -4.6376 1.1254 0.6625 O 0 0 0 0 0 0 -2.4011 1.1475 0.7267 O 0 0 0 0 0 0 -4.9201 3.8726 -0.0069 C 0 0 0 0 0 0 -5.3051 4.1668 -1.4496 C 0 0 0 0 0 0 -5.6701 5.4740 -1.8383 C 0 0 0 0 0 0 -6.0261 5.7433 -3.1741 C 0 0 0 0 0 0 -6.0267 4.7065 -4.1266 C 0 0 0 0 0 0 -5.6762 3.3985 -3.7414 C 0 0 0 0 0 0 -5.3189 3.1286 -2.4063 C 0 0 0 0 0 0 -2.3114 5.3394 -0.3837 C 0 0 0 0 0 0 0.2357 3.6229 -0.1090 C 0 0 0 0 0 0 1.3899 2.8198 0.0881 C 0 0 0 0 0 0 2.7703 3.4358 -0.1475 C 0 0 0 0 0 0 2.8850 2.9186 -2.5785 C 0 0 0 0 0 0 2.8328 3.5459 -3.9813 C 0 0 0 0 0 0 3.9799 4.5450 -4.1849 C 0 0 0 0 0 0 3.9749 5.6075 -3.0721 C 0 0 1 0 0 0 3.0486 6.1801 -3.1548 H 0 0 0 0 0 0 4.0066 4.9335 -1.6843 C 0 0 0 0 0 0 5.1353 6.5980 -3.2445 C 0 0 0 0 0 0 0.4425 4.8973 -0.5621 O 0 0 0 0 0 0 3.0251 0.4354 -0.1822 H 0 0 0 0 0 0 3.0778 0.9413 1.5197 H 0 0 0 0 0 0 2.1144 -0.4427 1.0350 H 0 0 0 0 0 0 -0.1777 -0.0743 1.0096 H 0 0 0 0 0 0 -5.7209 3.2724 0.4268 H 0 0 0 0 0 0 -4.9379 4.7878 0.5844 H 0 0 0 0 0 0 -5.6863 6.2771 -1.1157 H 0 0 0 0 0 0 -6.3098 6.7440 -3.4670 H 0 0 0 0 0 0 -6.3098 4.9116 -5.1492 H 0 0 0 0 0 0 -5.6935 2.5991 -4.4683 H 0 0 0 0 0 0 -5.0703 2.1167 -2.1190 H 0 0 0 0 0 0 -1.8830 5.4886 -1.3752 H 0 0 0 0 0 0 -3.2877 5.8151 -0.4180 H 0 0 0 0 0 0 -1.7452 5.8947 0.3649 H 0 0 0 0 0 0 2.8786 4.2483 0.5734 H 0 0 0 0 0 0 3.5895 2.7461 0.0508 H 0 0 0 0 0 0 3.7767 2.2968 -2.4793 H 0 0 0 0 0 0 2.0271 2.2554 -2.4559 H 0 0 0 0 0 0 1.8751 4.0480 -4.1307 H 0 0 0 0 0 0 2.8844 2.7641 -4.7414 H 0 0 0 0 0 0 3.8850 5.0209 -5.1630 H 0 0 0 0 0 0 4.9342 4.0149 -4.1965 H 0 0 0 0 0 0 3.9397 5.7017 -0.9114 H 0 0 0 0 0 0 4.9575 4.4182 -1.5347 H 0 0 0 0 0 0 6.1048 6.1017 -3.1808 H 0 0 0 0 0 0 5.0871 7.0958 -4.2145 H 0 0 0 0 0 0 5.1121 7.3781 -2.4823 H 0 0 0 0 0 0 -0.3754 5.3881 -0.5486 H 0 0 0 0 0 0 2.8872 3.9696 -1.5255 N 0 3 2 0 0 0 2.0249 4.5006 -1.6224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 20 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 19 2 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 58 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04001027 > 25_S_27_24_28_26 > 58_R_21_27_22_59 > 57.6862 > 4.16967e-05 > 1 > 25_S_27_24_28_26 > 58_R_21_27_22_59 > 25_S_27_24_28_26 > 58_R_21_27_22_59 > ZINC04001027-3293 $$$$ ZINC04001047 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.2635 4.5227 -0.3068 C 0 0 0 0 0 0 -5.5955 5.0804 0.9381 C 0 0 0 0 0 0 -6.2491 5.5381 2.0382 C 0 0 0 0 0 0 -5.4458 6.0377 3.1819 C 0 0 0 0 0 0 -5.9613 6.4171 4.2328 O 0 0 0 0 0 0 -3.9747 6.0584 2.9993 C 0 0 0 0 0 0 -3.1218 6.5478 4.0127 C 0 0 0 0 0 0 -1.7271 6.5584 3.8229 C 0 0 0 0 0 0 -1.1787 6.0876 2.6146 C 0 0 0 0 0 0 -2.0284 5.6110 1.5898 C 0 0 0 0 0 0 -3.4274 5.5856 1.7902 C 0 0 0 0 0 0 -4.2267 5.0764 0.7957 O 0 0 0 0 0 0 -1.4591 5.1242 0.2638 C 0 0 0 0 0 0 -0.5262 3.0245 1.1551 C 0 0 0 0 0 0 -0.6108 1.4909 1.1607 C 0 0 0 0 0 0 -0.3525 0.9304 -0.2383 C 0 0 0 0 0 0 -1.3294 1.5638 -1.2326 C 0 0 0 0 0 0 -1.2591 3.1076 -1.2180 C 0 0 1 0 0 0 -0.2603 3.4038 -1.5464 H 0 0 0 0 0 0 -2.2796 3.6542 -2.2397 C 0 0 0 0 0 0 0.1748 6.0680 2.4446 O 0 0 0 0 0 0 -7.7219 5.4611 2.1389 C 0 0 0 0 0 0 -8.3767 4.2092 2.1049 C 0 0 0 0 0 0 -9.7806 4.1433 2.1985 C 0 0 0 0 0 0 -10.5348 5.3250 2.3305 C 0 0 0 0 0 0 -9.8857 6.5739 2.3726 C 0 0 0 0 0 0 -8.4822 6.6433 2.2785 C 0 0 0 0 0 0 -7.1581 5.0947 -0.5581 H 0 0 0 0 0 0 -5.5938 4.5683 -1.1655 H 0 0 0 0 0 0 -6.5547 3.4834 -0.1540 H 0 0 0 0 0 0 -3.5378 6.9137 4.9426 H 0 0 0 0 0 0 -1.0932 6.9281 4.6172 H 0 0 0 0 0 0 -0.4522 5.5083 0.0942 H 0 0 0 0 0 0 -2.0771 5.5828 -0.5054 H 0 0 0 0 0 0 0.4947 3.3407 0.9315 H 0 0 0 0 0 0 -0.7404 3.3747 2.1652 H 0 0 0 0 0 0 -1.5900 1.1673 1.5185 H 0 0 0 0 0 0 0.1178 1.0811 1.8629 H 0 0 0 0 0 0 -0.4650 -0.1555 -0.2370 H 0 0 0 0 0 0 0.6768 1.1318 -0.5411 H 0 0 0 0 0 0 -1.1073 1.1884 -2.2337 H 0 0 0 0 0 0 -2.3440 1.2294 -1.0076 H 0 0 0 0 0 0 -3.3083 3.5270 -1.8992 H 0 0 0 0 0 0 -2.1235 4.7069 -2.4749 H 0 0 0 0 0 0 -2.1918 3.1283 -3.1922 H 0 0 0 0 0 0 0.6504 6.5231 3.1301 H 0 0 0 0 0 0 -7.8101 3.2944 2.0132 H 0 0 0 0 0 0 -10.2818 3.1861 2.1746 H 0 0 0 0 0 0 -11.6119 5.2739 2.4065 H 0 0 0 0 0 0 -10.4656 7.4793 2.4825 H 0 0 0 0 0 0 -7.9959 7.6075 2.3201 H 0 0 0 0 0 0 -1.4673 3.6376 0.1699 N 0 3 2 0 0 0 -2.3978 3.3586 0.4472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 52 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04001047 > 18_R_52_17_20_19 > 52_S_18_13_14_53 > 54.101 > 6.60515e-05 > 1 > 18_R_52_17_20_19 > 52_S_18_13_14_53 > 18_R_52_17_20_19 > 52_S_18_13_14_53 > ZINC04001047-3294 $$$$ ZINC04001048 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.3168 -4.1891 0.1235 C 0 0 0 0 0 0 5.2589 -3.0514 -0.2302 C 0 0 0 0 0 0 6.5870 -3.0177 0.0561 C 0 0 0 0 0 0 7.3675 -1.8208 -0.3452 C 0 0 0 0 0 0 8.5607 -1.6913 -0.0740 O 0 0 0 0 0 0 6.6349 -0.7736 -1.0967 C 0 0 0 0 0 0 7.2926 0.3886 -1.5555 C 0 0 0 0 0 0 6.5809 1.3734 -2.2659 C 0 0 0 0 0 0 5.2090 1.1967 -2.5290 C 0 0 0 0 0 0 4.5482 0.0278 -2.0861 C 0 0 0 0 0 0 5.2618 -0.9513 -1.3579 C 0 0 0 0 0 0 4.5854 -2.0563 -0.9010 O 0 0 0 0 0 0 3.0719 -0.1979 -2.3844 C 0 0 0 0 0 0 2.2402 1.4820 -0.7846 C 0 0 0 0 0 0 1.4704 1.7301 0.5211 C 0 0 0 0 0 0 0.0295 1.2322 0.4018 C 0 0 0 0 0 0 0.0294 -0.2445 -0.0026 C 0 0 0 0 0 0 0.8257 -0.4942 -1.3034 C 0 0 2 0 0 0 0.3253 0.0403 -2.1140 H 0 0 0 0 0 0 0.7774 -2.0036 -1.6252 C 0 0 0 0 0 0 4.5131 2.1668 -3.1892 O 0 0 0 0 0 0 7.2299 -4.1026 0.8275 C 0 0 0 0 0 0 6.8149 -4.3835 2.1490 C 0 0 0 0 0 0 7.4298 -5.4203 2.8774 C 0 0 0 0 0 0 8.4629 -6.1770 2.2918 C 0 0 0 0 0 0 8.8847 -5.8952 0.9783 C 0 0 0 0 0 0 8.2714 -4.8596 0.2469 C 0 0 0 0 0 0 3.4268 -4.1716 -0.5053 H 0 0 0 0 0 0 4.8018 -5.1557 -0.0218 H 0 0 0 0 0 0 4.0023 -4.1182 1.1648 H 0 0 0 0 0 0 8.3478 0.5287 -1.3587 H 0 0 0 0 0 0 7.1035 2.2600 -2.5982 H 0 0 0 0 0 0 2.9984 -1.2255 -2.7345 H 0 0 0 0 0 0 2.7325 0.4177 -3.2188 H 0 0 0 0 0 0 3.2632 1.8307 -0.6408 H 0 0 0 0 0 0 1.8191 2.0909 -1.5872 H 0 0 0 0 0 0 1.4741 2.7959 0.7579 H 0 0 0 0 0 0 1.9698 1.2337 1.3551 H 0 0 0 0 0 0 -0.5144 1.8250 -0.3362 H 0 0 0 0 0 0 -0.4959 1.3649 1.3495 H 0 0 0 0 0 0 0.4394 -0.8440 0.8126 H 0 0 0 0 0 0 -1.0035 -0.5767 -0.1262 H 0 0 0 0 0 0 -0.2432 -2.3826 -1.5472 H 0 0 0 0 0 0 1.0937 -2.2315 -2.6430 H 0 0 0 0 0 0 1.3882 -2.5889 -0.9363 H 0 0 0 0 0 0 5.0654 2.8480 -3.5554 H 0 0 0 0 0 0 6.0301 -3.8052 2.6137 H 0 0 0 0 0 0 7.1142 -5.6343 3.8886 H 0 0 0 0 0 0 8.9376 -6.9700 2.8526 H 0 0 0 0 0 0 9.6836 -6.4715 0.5334 H 0 0 0 0 0 0 8.6100 -4.6485 -0.7575 H 0 0 0 0 0 0 2.2213 0.0429 -1.1855 N 0 3 1 0 0 0 2.6646 -0.4712 -0.4373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 52 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04001048 > 18_S_52_17_20_19 > 52_R_18_13_14_53 > 54.101 > 7.79667e-05 > 1 > 18_S_52_17_20_19 > 52_R_18_13_14_53 > 18_S_52_17_20_19 > 52_R_18_13_14_53 > ZINC04001048-3295 $$$$ ZINC04001049 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.6296 -2.7122 -1.5552 C 0 0 0 0 0 0 3.3451 -2.1667 -0.1474 C 0 0 0 0 0 0 3.1017 -0.6455 -0.1365 C 0 0 0 0 0 0 1.8694 -0.0242 -0.2321 C 0 0 0 0 0 0 0.5416 -0.6919 -0.4382 C 0 0 0 0 0 0 -0.5879 -0.1305 -0.4000 N 0 0 0 0 0 0 -0.6660 1.2293 -0.1170 C 0 0 0 0 0 0 -1.7750 1.7476 0.0045 O 0 0 0 0 0 0 0.4819 1.9685 -0.0049 N 0 0 0 0 0 0 1.7467 1.4492 -0.0773 C 0 0 0 0 0 0 2.7255 2.2104 -0.0258 O 0 0 0 0 0 0 0.3464 3.4049 0.3444 C 0 0 0 0 0 0 0.4968 3.6676 1.8370 C 0 0 0 0 0 0 -0.5851 3.4252 2.7094 C 0 0 0 0 0 0 -0.4450 3.6520 4.0922 C 0 0 0 0 0 0 0.7780 4.1210 4.6092 C 0 0 0 0 0 0 1.8607 4.3637 3.7420 C 0 0 0 0 0 0 1.7203 4.1378 2.3590 C 0 0 0 0 0 0 0.5684 -2.0254 -0.7591 O 0 0 0 0 0 0 4.2865 0.0829 0.0524 N 0 0 0 0 0 0 5.5788 -0.4529 -0.1334 N 0 0 0 0 0 0 6.3006 -0.2402 1.1312 C 0 0 0 0 0 0 7.7797 -0.6395 1.0094 C 0 0 0 0 0 0 8.4533 0.1093 -0.1536 C 0 0 0 0 0 0 7.6549 -0.0910 -1.4533 C 0 0 0 0 0 0 6.1805 0.2921 -1.2509 C 0 0 0 0 0 0 2.7958 -2.5296 -2.2323 H 0 0 0 0 0 0 4.5157 -2.2476 -1.9876 H 0 0 0 0 0 0 3.8042 -3.7875 -1.5246 H 0 0 0 0 0 0 4.1942 -2.4160 0.4894 H 0 0 0 0 0 0 2.5457 -2.7143 0.3459 H 0 0 0 0 0 0 1.0768 4.0058 -0.2007 H 0 0 0 0 0 0 -0.6046 3.8294 0.0178 H 0 0 0 0 0 0 -1.5281 3.0670 2.3201 H 0 0 0 0 0 0 -1.2774 3.4669 4.7556 H 0 0 0 0 0 0 0.8852 4.2954 5.6700 H 0 0 0 0 0 0 2.7999 4.7227 4.1371 H 0 0 0 0 0 0 2.5577 4.3203 1.7003 H 0 0 0 0 0 0 -0.3407 -2.2596 -0.8695 H 0 0 0 0 0 0 4.1939 1.1002 0.0844 H 0 0 0 0 0 0 6.2335 0.8100 1.4215 H 0 0 0 0 0 0 5.8223 -0.8237 1.9195 H 0 0 0 0 0 0 7.8508 -1.7154 0.8436 H 0 0 0 0 0 0 8.3021 -0.4338 1.9441 H 0 0 0 0 0 0 9.4790 -0.2375 -0.2828 H 0 0 0 0 0 0 8.5102 1.1731 0.0805 H 0 0 0 0 0 0 7.7173 -1.1343 -1.7658 H 0 0 0 0 0 0 8.0897 0.5016 -2.2587 H 0 0 0 0 0 0 5.6163 0.0896 -2.1627 H 0 0 0 0 0 0 6.1111 1.3646 -1.0592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC04001049 > 27.7891 > 5.07974e-05 > 1 > ZINC04001049-3296 $$$$ ZINC04001052 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.5741 3.5649 4.7695 C 0 0 0 0 0 0 -1.8026 2.9128 5.3787 C 0 0 0 0 0 0 -2.3601 1.7191 5.0314 C 0 0 0 0 0 0 -3.6064 1.2748 5.6855 C 0 0 0 0 0 0 -4.1548 0.2094 5.4035 O 0 0 0 0 0 0 -4.1643 2.1837 6.7146 C 0 0 0 0 0 0 -5.3527 1.8550 7.4026 C 0 0 0 0 0 0 -5.8774 2.7297 8.3714 C 0 0 0 0 0 0 -5.2128 3.9365 8.6589 C 0 0 0 0 0 0 -4.0134 4.2664 7.9846 C 0 0 0 0 0 0 -3.4913 3.3894 7.0041 C 0 0 0 0 0 0 -2.3358 3.7366 6.3449 O 0 0 0 0 0 0 -3.2937 5.5662 8.3215 C 0 0 0 0 0 0 -4.5859 7.0204 6.7752 C 0 0 0 0 0 0 -5.6521 8.1280 6.7077 C 0 0 0 0 0 0 -5.1832 9.3951 7.4364 C 0 0 0 0 0 0 -4.7724 9.0572 8.8764 C 0 0 0 0 0 0 -3.7213 7.9333 8.9059 C 0 0 0 0 0 0 -5.7452 4.8066 9.5698 O 0 0 0 0 0 0 -1.8958 0.8577 4.0614 O 0 0 0 0 0 0 -0.5532 0.7109 3.8264 C 0 0 0 0 0 0 0.2583 0.0630 4.7809 C 0 0 0 0 0 0 1.6321 -0.1158 4.5363 C 0 0 0 0 0 0 2.1932 0.3440 3.3309 C 0 0 0 0 0 0 1.3821 0.9755 2.3679 C 0 0 0 0 0 0 -0.0036 1.1591 2.6043 C 0 0 0 0 0 0 -0.8625 1.7713 1.7161 O 0 0 0 0 0 0 -0.3765 2.0730 0.4163 C 0 0 0 0 0 0 -0.6699 3.6237 3.6854 H 0 0 0 0 0 0 -0.4440 4.5808 5.1419 H 0 0 0 0 0 0 0.3290 3.0061 5.0155 H 0 0 0 0 0 0 -5.8679 0.9288 7.1823 H 0 0 0 0 0 0 -6.7953 2.4603 8.8759 H 0 0 0 0 0 0 -2.9537 5.4791 9.3547 H 0 0 0 0 0 0 -2.4009 5.7157 7.7134 H 0 0 0 0 0 0 -3.7008 7.3187 6.2101 H 0 0 0 0 0 0 -4.9761 6.1238 6.2907 H 0 0 0 0 0 0 -6.5863 7.7736 7.1473 H 0 0 0 0 0 0 -5.8796 8.3631 5.6663 H 0 0 0 0 0 0 -5.9765 10.1450 7.4368 H 0 0 0 0 0 0 -4.3418 9.8419 6.9034 H 0 0 0 0 0 0 -5.6523 8.7611 9.4506 H 0 0 0 0 0 0 -4.3786 9.9492 9.3674 H 0 0 0 0 0 0 -3.4970 7.6812 9.9440 H 0 0 0 0 0 0 -2.7887 8.2810 8.4572 H 0 0 0 0 0 0 -6.4513 4.4129 10.0740 H 0 0 0 0 0 0 -0.1768 -0.3050 5.6982 H 0 0 0 0 0 0 2.2531 -0.6140 5.2673 H 0 0 0 0 0 0 3.2475 0.2033 3.1386 H 0 0 0 0 0 0 1.8482 1.3086 1.4534 H 0 0 0 0 0 0 0.0027 1.1818 -0.0861 H 0 0 0 0 0 0 0.4072 2.8306 0.4503 H 0 0 0 0 0 0 -1.1914 2.4697 -0.1892 H 0 0 0 0 0 0 -4.2050 6.7271 8.1843 N 0 3 0 0 0 0 -5.0423 6.4073 8.6661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 54 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04001052 > 47.6233 > 6.69167e-05 > 1 > ZINC04001052-3297 $$$$ ZINC04001069 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.2900 -0.0315 0.0025 C 0 0 0 0 0 0 0.0816 1.5021 -0.0751 C 0 0 0 0 0 0 -0.6933 1.9930 1.1819 C 0 0 0 0 0 0 -2.1868 1.7067 1.1413 C 0 0 0 0 0 0 -2.8455 1.4309 -0.0746 C 0 0 0 0 0 0 -4.2422 1.1967 -0.0478 C 0 0 0 0 0 0 -4.9444 1.2474 1.1778 C 0 0 0 0 0 0 -4.2376 1.5343 2.3768 C 0 0 0 0 0 0 -4.8313 1.6015 3.5912 N 0 0 0 0 0 0 -4.2234 1.8762 4.8809 C 0 0 0 0 0 0 -5.2579 1.8507 5.9804 C 0 0 0 0 0 0 -5.9543 3.0293 6.3238 C 0 0 0 0 0 0 -6.9398 2.9974 7.3292 C 0 0 0 0 0 0 -7.2332 1.7901 7.9910 C 0 0 0 0 0 0 -6.5405 0.6131 7.6496 C 0 0 0 0 0 0 -5.5544 0.6413 6.6447 C 0 0 0 0 0 0 -6.3790 0.9999 1.1668 C 0 0 0 0 0 0 -7.5138 0.8052 1.1641 N 0 0 0 0 0 0 -2.0620 1.3512 -1.3865 C 0 0 0 0 0 0 0.0496 1.7094 -2.6006 C 0 0 0 0 0 0 1.4741 2.1757 -0.0382 C 0 0 0 0 0 0 0.8469 -0.3034 0.9015 H 0 0 0 0 0 0 -0.6451 -0.5906 0.0416 H 0 0 0 0 0 0 0.8695 -0.4175 -0.8371 H 0 0 0 0 0 0 -0.2605 1.5560 2.0847 H 0 0 0 0 0 0 -0.5792 3.0735 1.2928 H 0 0 0 0 0 0 -4.7833 0.9713 -0.9587 H 0 0 0 0 0 0 -5.8324 1.4389 3.6645 H 0 0 0 0 0 0 -3.4519 1.1350 5.0959 H 0 0 0 0 0 0 -3.7393 2.8540 4.8654 H 0 0 0 0 0 0 -5.7411 3.9675 5.8312 H 0 0 0 0 0 0 -7.4717 3.8992 7.6009 H 0 0 0 0 0 0 -7.9872 1.7679 8.7662 H 0 0 0 0 0 0 -6.7667 -0.3098 8.1664 H 0 0 0 0 0 0 -5.0309 -0.2725 6.4010 H 0 0 0 0 0 0 -2.6175 1.8832 -2.1616 H 0 0 0 0 0 0 -2.0238 0.3048 -1.6971 H 0 0 0 0 0 0 0.2945 0.6616 -2.7796 H 0 0 0 0 0 0 -0.5587 2.0473 -3.4415 H 0 0 0 0 0 0 0.9735 2.2867 -2.6475 H 0 0 0 0 0 0 2.1547 1.7811 -0.7944 H 0 0 0 0 0 0 1.4184 3.2573 -0.1732 H 0 0 0 0 0 0 1.9684 2.0037 0.9203 H 0 0 0 0 0 0 -2.8967 1.7526 2.2943 N 0 3 0 0 0 0 -2.3904 1.9622 3.1601 H 0 0 0 0 0 0 -0.6753 1.9055 -1.3128 N 0 3 2 0 0 0 -0.7828 2.9098 -1.2433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 44 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 3 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 46 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 46 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 M CHG 2 44 1 46 1 M END > ZINC04001069 > 46_S_2_19_20_47 > 129.557 > 8.20777e-05 > 1 > 46_S_2_19_20_47 > 46_S_2_19_20_47 > ZINC04001069-3298 $$$$ ZINC04001076 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.9402 1.4473 -1.8076 C 0 0 0 0 0 0 -0.7501 1.7553 -0.3216 C 0 0 0 0 0 0 -1.3207 0.6927 0.4278 O 0 0 0 0 0 0 -1.3973 0.8288 1.7976 C 0 0 0 0 0 0 -0.7094 1.8259 2.5335 C 0 0 0 0 0 0 -0.8266 1.8859 3.9360 C 0 0 0 0 0 0 -1.6303 0.9545 4.6191 C 0 0 0 0 0 0 -2.3162 -0.0396 3.8973 C 0 0 0 0 0 0 -2.1964 -0.1060 2.4953 C 0 0 0 0 0 0 -2.8892 -1.0717 1.8093 O 0 0 0 0 0 0 -2.2328 -2.1901 1.3491 C 0 0 0 0 0 0 -0.9255 -2.4570 1.5795 C 0 0 0 0 0 0 -0.2627 -3.5700 1.1190 O 0 0 0 0 0 0 -0.9282 -4.4554 0.3000 C 0 0 0 0 0 0 -2.3024 -4.2996 0.0041 C 0 0 0 0 0 0 -3.0392 -3.1330 0.5545 C 0 0 0 0 0 0 -4.2446 -2.9759 0.3647 O 0 0 0 0 0 0 -2.9567 -5.2445 -0.8157 C 0 0 0 0 0 0 -2.2493 -6.3441 -1.3355 C 0 0 0 0 0 0 -0.8808 -6.5006 -1.0450 C 0 0 0 0 0 0 -0.2138 -5.5516 -0.2359 C 0 0 0 0 0 0 1.2719 -5.6942 0.0636 C 0 0 0 0 0 0 1.0771 -7.6937 1.5165 C 0 0 0 0 0 0 2.9042 -6.0843 1.8645 C 0 0 0 0 0 0 -0.2055 -7.5838 -1.5273 O 0 0 0 0 0 0 -0.4527 0.5115 -2.0803 H 0 0 0 0 0 0 -1.9988 1.3584 -2.0538 H 0 0 0 0 0 0 -0.5190 2.2391 -2.4274 H 0 0 0 0 0 0 -1.2364 2.7016 -0.0777 H 0 0 0 0 0 0 0.3138 1.8495 -0.0998 H 0 0 0 0 0 0 -0.0851 2.5585 2.0453 H 0 0 0 0 0 0 -0.3044 2.6546 4.4882 H 0 0 0 0 0 0 -1.7294 1.0100 5.6941 H 0 0 0 0 0 0 -2.9470 -0.7458 4.4171 H 0 0 0 0 0 0 -0.2686 -1.8139 2.1467 H 0 0 0 0 0 0 -4.0077 -5.1265 -1.0462 H 0 0 0 0 0 0 -2.7745 -7.0591 -1.9540 H 0 0 0 0 0 0 1.7738 -6.2870 -0.7030 H 0 0 0 0 0 0 1.7202 -4.7010 0.0026 H 0 0 0 0 0 0 1.6091 -8.3246 0.8020 H 0 0 0 0 0 0 1.2637 -8.0854 2.5175 H 0 0 0 0 0 0 0.0084 -7.8023 1.3269 H 0 0 0 0 0 0 3.1750 -5.0270 1.8630 H 0 0 0 0 0 0 3.0372 -6.4519 2.8833 H 0 0 0 0 0 0 3.6073 -6.6147 1.2196 H 0 0 0 0 0 0 -0.7015 -8.0852 -2.1643 H 0 0 0 0 0 0 1.5077 -6.2771 1.4080 N 0 3 0 0 0 0 0.9204 -5.7439 2.0358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 2 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 47 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 47 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 47 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04001076 > 29.6241 > 7.19563e-05 > 1 > ZINC04001076-3299 $$$$ ZINC04001077 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.2662 10.4497 -1.9926 C 0 0 0 0 0 0 -3.3620 8.9486 -1.6593 C 0 0 0 0 0 0 -1.8590 8.1757 -3.5257 C 0 0 0 0 0 0 -3.0041 7.6534 -4.4095 C 0 0 0 0 0 0 -0.9692 8.3733 -1.2256 C 0 0 0 0 0 0 -1.1609 7.8301 0.1842 C 0 0 0 0 0 0 -1.3938 8.7016 1.2732 C 0 0 0 0 0 0 -1.5449 8.1819 2.5730 C 0 0 0 0 0 0 -1.4707 6.7930 2.7880 C 0 0 0 0 0 0 -1.2533 5.9160 1.7033 C 0 0 0 0 0 0 -1.1021 6.4342 0.4000 C 0 0 0 0 0 0 -0.9187 5.6084 -0.6847 O 0 0 0 0 0 0 -0.8240 4.2453 -0.5135 C 0 0 0 0 0 0 -0.9240 3.6400 0.7021 C 0 0 0 0 0 0 -1.1754 4.4504 1.9104 C 0 0 0 0 0 0 -1.3101 3.9462 3.0244 O 0 0 0 0 0 0 -0.8597 2.2821 0.9244 O 0 0 0 0 0 0 0.0513 1.5130 0.2482 C 0 0 0 0 0 0 1.4348 1.6965 0.4481 C 0 0 0 0 0 0 2.3645 0.8964 -0.2446 C 0 0 0 0 0 0 1.9184 -0.1070 -1.1405 C 0 0 0 0 0 0 0.5332 -0.2941 -1.3177 C 0 0 0 0 0 0 -0.3969 0.5018 -0.6226 C 0 0 0 0 0 0 2.7535 -0.9296 -1.8626 O 0 0 0 0 0 0 4.1511 -0.8454 -1.6236 C 0 0 0 0 0 0 -0.6510 3.5617 -1.8579 C 0 0 0 0 0 0 -1.4933 10.0459 1.0650 O 0 0 0 0 0 0 -2.4124 10.9280 -1.5122 H 0 0 0 0 0 0 -3.2047 10.6369 -3.0647 H 0 0 0 0 0 0 -4.1562 10.9702 -1.6355 H 0 0 0 0 0 0 -4.2557 8.5355 -2.1279 H 0 0 0 0 0 0 -3.5357 8.8325 -0.5888 H 0 0 0 0 0 0 -1.5699 9.1818 -3.8339 H 0 0 0 0 0 0 -0.9878 7.5451 -3.7131 H 0 0 0 0 0 0 -3.8761 8.3080 -4.3897 H 0 0 0 0 0 0 -2.6832 7.5956 -5.4510 H 0 0 0 0 0 0 -3.3215 6.6518 -4.1161 H 0 0 0 0 0 0 -0.6909 9.4273 -1.2180 H 0 0 0 0 0 0 -0.1070 7.8554 -1.6489 H 0 0 0 0 0 0 -1.7213 8.8339 3.4177 H 0 0 0 0 0 0 -1.5850 6.3996 3.7900 H 0 0 0 0 0 0 1.7870 2.4482 1.1389 H 0 0 0 0 0 0 3.4153 1.0674 -0.0677 H 0 0 0 0 0 0 0.1839 -1.0655 -1.9888 H 0 0 0 0 0 0 -1.4551 0.3360 -0.7603 H 0 0 0 0 0 0 4.6654 -1.5886 -2.2329 H 0 0 0 0 0 0 4.5441 0.1343 -1.8981 H 0 0 0 0 0 0 4.3911 -1.0526 -0.5797 H 0 0 0 0 0 0 -1.3736 2.7537 -1.9737 H 0 0 0 0 0 0 -0.8028 4.2608 -2.6798 H 0 0 0 0 0 0 0.3536 3.1487 -1.9561 H 0 0 0 0 0 0 -1.5343 10.5543 1.8667 H 0 0 0 0 0 0 -2.1718 8.1435 -2.0696 N 0 3 0 0 0 0 -2.4139 7.1820 -1.8698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 53 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 53 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04001077 > 42.8134 > 5.02718e-05 > 1 > ZINC04001077-3300 $$$$ ZINC04001082 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -2.1225 1.5210 0.5344 C 0 0 0 0 0 0 -0.8873 2.1829 0.6714 C 0 0 0 0 0 0 0.3177 1.4592 0.6115 C 0 0 0 0 0 0 0.2853 0.0590 0.3862 C 0 0 0 0 0 0 -0.9518 -0.6010 0.2621 C 0 0 0 0 0 0 -2.1652 0.1214 0.3405 C 0 0 0 0 0 0 -3.4601 -0.5794 0.1728 C 0 0 0 0 0 0 -3.5832 -1.5390 -0.7722 C 0 0 0 0 0 0 -4.7030 -2.2995 -1.0076 O 0 0 0 0 0 0 -5.8092 -2.1387 -0.2081 C 0 0 0 0 0 0 -5.8196 -1.1906 0.8386 C 0 0 0 0 0 0 -4.6126 -0.3591 1.0828 C 0 0 0 0 0 0 -4.5868 0.4684 1.9933 O 0 0 0 0 0 0 -6.9700 -1.0441 1.6445 C 0 0 0 0 0 0 -8.1106 -1.8322 1.4064 C 0 0 0 0 0 0 -8.1048 -2.7758 0.3624 C 0 0 0 0 0 0 -6.9524 -2.9397 -0.4420 C 0 0 0 0 0 0 -6.9530 -3.9839 -1.5503 C 0 0 0 0 0 0 -8.0372 -2.5088 -3.2544 C 0 0 0 0 0 0 -8.8764 -2.7812 -4.5007 C 0 0 0 0 0 0 -8.5995 -4.2553 -4.7871 C 0 0 0 0 0 0 -8.3752 -4.8821 -3.4039 C 0 0 0 0 0 0 -9.2270 -3.5148 0.1064 O 0 0 0 0 0 0 1.4430 -0.6792 0.2937 O 0 0 0 0 0 0 2.6220 0.0947 0.0933 C 0 0 0 0 0 0 2.6224 1.2953 1.0527 C 0 0 0 0 0 0 1.5076 2.1319 0.7645 O 0 0 0 0 0 0 -3.0335 2.0999 0.5888 H 0 0 0 0 0 0 -0.8607 3.2506 0.8335 H 0 0 0 0 0 0 -0.9513 -1.6701 0.1110 H 0 0 0 0 0 0 -2.7878 -1.7942 -1.4579 H 0 0 0 0 0 0 -6.9795 -0.3204 2.4494 H 0 0 0 0 0 0 -8.9817 -1.6927 2.0320 H 0 0 0 0 0 0 -6.0143 -3.9985 -2.1052 H 0 0 0 0 0 0 -7.0521 -4.9624 -1.0773 H 0 0 0 0 0 0 -8.4044 -1.6559 -2.6806 H 0 0 0 0 0 0 -7.0074 -2.2937 -3.5474 H 0 0 0 0 0 0 -8.6179 -2.1299 -5.3376 H 0 0 0 0 0 0 -9.9358 -2.6342 -4.2819 H 0 0 0 0 0 0 -7.6920 -4.3478 -5.3870 H 0 0 0 0 0 0 -9.4067 -4.7353 -5.3435 H 0 0 0 0 0 0 -7.5672 -5.6155 -3.4384 H 0 0 0 0 0 0 -9.2726 -5.4014 -3.0629 H 0 0 0 0 0 0 -9.8690 -3.4480 0.8072 H 0 0 0 0 0 0 3.4931 -0.5354 0.2735 H 0 0 0 0 0 0 2.6739 0.4286 -0.9440 H 0 0 0 0 0 0 2.5787 0.9631 2.0910 H 0 0 0 0 0 0 3.5385 1.8748 0.9371 H 0 0 0 0 0 0 -8.0899 -3.7643 -2.4723 N 0 3 0 0 0 0 -8.8856 -3.6893 -1.8421 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 49 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04001082 > 56.9705 > 5.13944e-05 > 1 > ZINC04001082-3301 $$$$ ZINC04001094 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 10.4594 -4.7634 -3.7000 C 0 0 0 0 0 0 8.7701 -3.1985 -4.5912 C 0 0 0 0 0 0 7.2804 -2.8097 -4.5440 C 0 0 0 0 0 0 6.7911 -2.4421 -3.1386 C 0 0 0 0 0 0 7.5505 -2.8719 -2.0180 C 0 0 0 0 0 0 7.0749 -2.5617 -0.7237 C 0 0 0 0 0 0 5.1490 -1.4511 -1.5941 C 0 0 0 0 0 0 5.5731 -1.7296 -2.9250 C 0 0 0 0 0 0 4.7621 -1.3026 -4.0607 C 0 0 0 0 0 0 4.1217 -0.9658 -4.9562 N 0 0 0 0 0 0 4.0128 -0.7772 -1.2917 N 0 0 0 0 0 0 3.4919 -0.4368 0.0210 C 0 0 0 0 0 0 2.1927 0.3233 -0.0982 C 0 0 0 0 0 0 0.9673 -0.3748 -0.1506 C 0 0 0 0 0 0 -0.2414 0.3338 -0.2920 C 0 0 0 0 0 0 -0.2286 1.7385 -0.3836 C 0 0 0 0 0 0 0.9926 2.4369 -0.3319 C 0 0 0 0 0 0 2.2031 1.7315 -0.1905 C 0 0 0 0 0 0 7.7279 -2.9101 0.3927 N 0 0 0 0 0 0 7.1044 -3.7409 1.4271 C 0 0 0 0 0 0 8.1231 -4.7110 2.0482 C 0 0 0 0 0 0 9.3507 -3.9568 2.5787 C 0 0 0 0 0 0 9.9542 -3.0796 1.4728 C 0 0 0 0 0 0 8.8888 -2.1510 0.8666 C 0 0 0 0 0 0 8.8634 -3.6537 -2.1788 C 0 0 0 0 0 0 10.6549 -5.5287 -2.9462 H 0 0 0 0 0 0 10.5806 -5.2343 -4.6775 H 0 0 0 0 0 0 11.2277 -3.9936 -3.6026 H 0 0 0 0 0 0 9.3936 -2.3124 -4.4505 H 0 0 0 0 0 0 9.0101 -3.5906 -5.5820 H 0 0 0 0 0 0 6.6672 -3.6320 -4.9185 H 0 0 0 0 0 0 7.1266 -1.9764 -5.2331 H 0 0 0 0 0 0 3.4137 -0.4382 -2.0397 H 0 0 0 0 0 0 4.2168 0.1709 0.5652 H 0 0 0 0 0 0 3.3266 -1.3437 0.6050 H 0 0 0 0 0 0 0.9354 -1.4527 -0.0756 H 0 0 0 0 0 0 -1.1839 -0.1958 -0.3245 H 0 0 0 0 0 0 -1.1582 2.2821 -0.4863 H 0 0 0 0 0 0 0.9945 3.5167 -0.3949 H 0 0 0 0 0 0 3.1295 2.2868 -0.1465 H 0 0 0 0 0 0 6.6915 -3.0968 2.2058 H 0 0 0 0 0 0 6.2672 -4.3055 1.0127 H 0 0 0 0 0 0 8.4355 -5.4490 1.3087 H 0 0 0 0 0 0 7.6561 -5.2726 2.8593 H 0 0 0 0 0 0 10.0948 -4.6598 2.9565 H 0 0 0 0 0 0 9.0602 -3.3330 3.4258 H 0 0 0 0 0 0 10.3889 -3.7132 0.6997 H 0 0 0 0 0 0 10.7756 -2.4879 1.8811 H 0 0 0 0 0 0 9.3240 -1.5565 0.0622 H 0 0 0 0 0 0 8.5565 -1.4377 1.6238 H 0 0 0 0 0 0 9.6819 -2.9840 -1.9078 H 0 0 0 0 0 0 8.8854 -4.4771 -1.4612 H 0 0 0 0 0 0 9.0948 -4.1982 -3.5444 N 0 3 2 0 0 0 8.4693 -4.9851 -3.6684 H 0 0 0 0 0 0 5.9240 -1.8870 -0.5720 N 0 3 0 0 0 0 5.6452 -1.6912 0.3917 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 19 1 0 0 0 6 55 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 55 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC04001094 > 53_R_25_2_1_54 > 106.017 > 8.17876e-05 > 1 > 53_R_25_2_1_54 > 53_R_25_2_1_54 > ZINC04001094-3302 $$$$ ZINC04001107 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.5109 5.1261 -4.1704 C 0 0 0 0 0 0 3.1609 5.6370 -4.6432 C 0 0 0 0 0 0 2.8887 6.0789 -5.8991 C 0 0 0 0 0 0 1.5092 6.5311 -6.2069 C 0 0 0 0 0 0 1.1712 6.8947 -7.3328 O 0 0 0 0 0 0 0.5434 6.5237 -5.0821 C 0 0 0 0 0 0 -0.7860 6.9646 -5.2615 C 0 0 0 0 0 0 -1.6907 6.9484 -4.1835 C 0 0 0 0 0 0 -1.2677 6.4998 -2.9178 C 0 0 0 0 0 0 0.0666 6.0727 -2.7274 C 0 0 0 0 0 0 0.9679 6.0727 -3.8164 C 0 0 0 0 0 0 2.2455 5.6092 -3.6158 O 0 0 0 0 0 0 0.5496 5.6116 -1.3596 C 0 0 0 0 0 0 1.4604 3.6753 -0.1344 C 0 0 0 0 0 0 1.6373 2.1468 -0.1471 C 0 0 0 0 0 0 0.2794 1.4248 -0.1454 C 0 0 0 0 0 0 -0.5741 1.9390 -1.3170 C 0 0 0 0 0 0 -0.7089 3.4720 -1.2903 C 0 0 0 0 0 0 0.4490 -0.1004 -0.1953 C 0 0 0 0 0 0 -2.1542 6.4551 -1.8817 O 0 0 0 0 0 0 3.9126 6.0307 -6.9643 C 0 0 0 0 0 0 4.4572 4.7939 -7.3775 C 0 0 0 0 0 0 5.4341 4.7555 -8.3913 C 0 0 0 0 0 0 5.8673 5.9496 -8.9989 C 0 0 0 0 0 0 5.3213 7.1833 -8.5956 C 0 0 0 0 0 0 4.3449 7.2253 -7.5816 C 0 0 0 0 0 0 5.3204 5.7362 -4.5744 H 0 0 0 0 0 0 4.5851 5.1598 -3.0835 H 0 0 0 0 0 0 4.6665 4.0963 -4.4922 H 0 0 0 0 0 0 -1.1161 7.3134 -6.2317 H 0 0 0 0 0 0 -2.7067 7.2809 -4.3475 H 0 0 0 0 0 0 -0.0797 6.0061 -0.5602 H 0 0 0 0 0 0 1.5364 6.0479 -1.1960 H 0 0 0 0 0 0 1.0016 3.9899 0.8054 H 0 0 0 0 0 0 2.4434 4.1479 -0.1774 H 0 0 0 0 0 0 2.2205 1.8396 0.7235 H 0 0 0 0 0 0 2.2200 1.8459 -1.0199 H 0 0 0 0 0 0 -0.2368 1.6652 0.7866 H 0 0 0 0 0 0 -0.1368 1.6216 -2.2655 H 0 0 0 0 0 0 -1.5668 1.4860 -1.2786 H 0 0 0 0 0 0 -1.2835 3.7838 -0.4158 H 0 0 0 0 0 0 -1.2822 3.7844 -2.1639 H 0 0 0 0 0 0 1.0294 -0.4627 0.6546 H 0 0 0 0 0 0 -0.5166 -0.6075 -0.1638 H 0 0 0 0 0 0 0.9599 -0.4233 -1.1036 H 0 0 0 0 0 0 -2.9825 6.8803 -2.0725 H 0 0 0 0 0 0 4.1274 3.8696 -6.9266 H 0 0 0 0 0 0 5.8496 3.8098 -8.7091 H 0 0 0 0 0 0 6.6141 5.9195 -9.7799 H 0 0 0 0 0 0 5.6488 8.0981 -9.0690 H 0 0 0 0 0 0 3.9281 8.1779 -7.2870 H 0 0 0 0 0 0 0.6262 4.1321 -1.2771 N 0 3 0 0 0 0 1.1047 3.8430 -2.1190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 52 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04001107 > 50.3634 > 9.54732e-05 > 1 > ZINC04001107-3303 $$$$ ZINC04001116 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.2103 11.6297 -1.9346 C 0 0 0 0 0 0 -2.1943 10.2092 -1.9045 O 0 0 0 0 0 0 -2.6970 9.5791 -0.7878 C 0 0 0 0 0 0 -3.0796 10.2480 0.4019 C 0 0 0 0 0 0 -3.5810 9.5195 1.4988 C 0 0 0 0 0 0 -3.6996 8.1191 1.4239 C 0 0 0 0 0 0 -3.3138 7.4449 0.2499 C 0 0 0 0 0 0 -2.8238 8.1771 -0.8504 C 0 0 0 0 0 0 -3.4249 6.0804 0.1758 O 0 0 0 0 0 0 -2.3313 5.2934 0.4583 C 0 0 0 0 0 0 -1.1195 5.7753 0.8234 C 0 0 0 0 0 0 -0.0189 4.9977 1.0947 O 0 0 0 0 0 0 -0.1334 3.6264 1.0324 C 0 0 0 0 0 0 -1.3441 3.0009 0.6540 C 0 0 0 0 0 0 -2.5300 3.8379 0.3378 C 0 0 0 0 0 0 -3.6027 3.3451 -0.0076 O 0 0 0 0 0 0 -1.4150 1.5928 0.5813 C 0 0 0 0 0 0 -0.2840 0.8088 0.8749 C 0 0 0 0 0 0 0.9231 1.4286 1.2495 C 0 0 0 0 0 0 0.9992 2.8378 1.3399 C 0 0 0 0 0 0 2.2915 3.5203 1.7664 C 0 0 0 0 0 0 3.5936 3.0216 -0.2900 C 0 0 0 0 0 0 4.2536 3.6400 -1.5356 C 0 0 0 0 0 0 5.3207 4.6718 -1.1470 C 0 0 0 0 0 0 4.7187 5.7269 -0.2098 C 0 0 0 0 0 0 4.0577 5.0674 1.0133 C 0 0 0 0 0 0 2.0268 0.6669 1.5012 O 0 0 0 0 0 0 -1.8550 11.9734 -2.9060 H 0 0 0 0 0 0 -3.2191 12.0214 -1.7960 H 0 0 0 0 0 0 -1.5511 12.0518 -1.1751 H 0 0 0 0 0 0 -3.0036 11.3209 0.4966 H 0 0 0 0 0 0 -3.8816 10.0386 2.3976 H 0 0 0 0 0 0 -4.0931 7.5634 2.2631 H 0 0 0 0 0 0 -2.5453 7.6603 -1.7568 H 0 0 0 0 0 0 -0.8948 6.8263 0.9356 H 0 0 0 0 0 0 -2.3406 1.1104 0.2943 H 0 0 0 0 0 0 -0.3601 -0.2676 0.8025 H 0 0 0 0 0 0 2.0275 4.3218 2.4584 H 0 0 0 0 0 0 2.9300 2.8431 2.3360 H 0 0 0 0 0 0 4.3195 2.4201 0.2608 H 0 0 0 0 0 0 2.8106 2.3369 -0.6180 H 0 0 0 0 0 0 3.4967 4.1110 -2.1654 H 0 0 0 0 0 0 4.7045 2.8545 -2.1452 H 0 0 0 0 0 0 5.7280 5.1484 -2.0408 H 0 0 0 0 0 0 6.1601 4.1735 -0.6582 H 0 0 0 0 0 0 3.9889 6.3304 -0.7527 H 0 0 0 0 0 0 5.4984 6.4183 0.1156 H 0 0 0 0 0 0 3.6017 5.8420 1.6328 H 0 0 0 0 0 0 4.8162 4.5795 1.6290 H 0 0 0 0 0 0 1.8430 -0.2647 1.5419 H 0 0 0 0 0 0 3.0301 4.0729 0.6036 N 0 3 0 0 0 0 2.3396 4.5755 0.0634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 2 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04001116 > 43.5364 > 6.23043e-05 > 1 > ZINC04001116-3304 $$$$ ZINC04001165 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.7984 0.9595 5.0230 C 0 0 0 0 0 0 -3.5305 2.2889 5.0657 C 0 0 0 0 0 0 -3.7212 3.1570 4.0328 C 0 0 0 0 0 0 -4.3939 4.4493 4.2732 C 0 0 0 0 0 0 -4.5716 5.2759 3.3791 O 0 0 0 0 0 0 -4.8527 4.6959 5.6605 C 0 0 0 0 0 0 -5.5152 5.8942 6.0049 C 0 0 0 0 0 0 -5.9375 6.1158 7.3289 C 0 0 0 0 0 0 -5.7054 5.1369 8.3138 C 0 0 0 0 0 0 -5.0568 3.9276 7.9722 C 0 0 0 0 0 0 -4.6216 3.7125 6.6444 C 0 0 0 0 0 0 -3.9590 2.5441 6.3496 O 0 0 0 0 0 0 -4.8189 2.8488 9.0198 C 0 0 0 0 0 0 -3.1062 4.0821 10.3195 C 0 0 0 0 0 0 -3.0637 1.6239 10.2368 C 0 0 0 0 0 0 -6.0863 5.3682 9.6034 O 0 0 0 0 0 0 -3.2939 2.9762 2.7358 O 0 0 0 0 0 0 -3.2984 1.7335 2.1567 C 0 0 0 0 0 0 -4.5247 1.1088 1.8474 C 0 0 0 0 0 0 -4.5383 -0.1545 1.2285 C 0 0 0 0 0 0 -3.3243 -0.7894 0.9085 C 0 0 0 0 0 0 -2.0981 -0.1604 1.2000 C 0 0 0 0 0 0 -2.0738 1.1132 1.8219 C 0 0 0 0 0 0 -0.9170 1.7903 2.1449 O 0 0 0 0 0 0 0.3117 1.2930 1.6349 C 0 0 0 0 0 0 -1.8057 1.0831 4.5898 H 0 0 0 0 0 0 -2.6713 0.5462 6.0230 H 0 0 0 0 0 0 -3.3515 0.2281 4.4331 H 0 0 0 0 0 0 -5.6964 6.6501 5.2514 H 0 0 0 0 0 0 -6.4338 7.0456 7.5715 H 0 0 0 0 0 0 -5.5238 2.9393 9.8480 H 0 0 0 0 0 0 -5.0352 1.8838 8.5579 H 0 0 0 0 0 0 -3.7535 4.1588 11.1950 H 0 0 0 0 0 0 -2.0713 4.0659 10.6647 H 0 0 0 0 0 0 -3.2310 4.9922 9.7313 H 0 0 0 0 0 0 -3.2172 0.7496 9.6018 H 0 0 0 0 0 0 -2.0130 1.6301 10.5317 H 0 0 0 0 0 0 -3.6668 1.4980 11.1380 H 0 0 0 0 0 0 -6.6255 6.1441 9.7057 H 0 0 0 0 0 0 -5.4562 1.6048 2.0763 H 0 0 0 0 0 0 -5.4782 -0.6315 0.9892 H 0 0 0 0 0 0 -3.3324 -1.7576 0.4279 H 0 0 0 0 0 0 -1.1885 -0.6765 0.9335 H 0 0 0 0 0 0 0.5629 0.3268 2.0740 H 0 0 0 0 0 0 1.1132 1.9872 1.8871 H 0 0 0 0 0 0 0.2864 1.2009 0.5480 H 0 0 0 0 0 0 -3.4221 2.8710 9.5212 N 0 3 0 0 0 0 -2.8417 2.9066 8.6933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 47 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 47 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04001165 > 37.5826 > 6.51557e-05 > 1 > ZINC04001165-3305 $$$$ ZINC04001169 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.6496 -1.4112 1.2196 C 0 0 0 0 0 0 -1.1290 -1.6371 1.2205 C 0 0 0 0 0 0 0.9624 -0.5454 1.9951 C 0 0 0 0 0 0 0.8570 -0.7143 3.5201 C 0 0 0 0 0 0 -0.2809 0.3739 0.0594 C 0 0 0 0 0 0 -0.0094 1.8562 0.2815 C 0 0 0 0 0 0 1.2580 2.4138 -0.0073 C 0 0 0 0 0 0 1.4822 3.7912 0.1783 C 0 0 0 0 0 0 0.4455 4.6141 0.6561 C 0 0 0 0 0 0 -0.8185 4.0629 0.9577 C 0 0 0 0 0 0 -1.0458 2.6821 0.7750 C 0 0 0 0 0 0 -2.2583 2.1067 1.0797 O 0 0 0 0 0 0 -3.3064 2.8870 1.5144 C 0 0 0 0 0 0 -3.1975 4.2257 1.7286 C 0 0 0 0 0 0 -1.9202 4.9155 1.4642 C 0 0 0 0 0 0 -1.7675 6.1190 1.6689 O 0 0 0 0 0 0 -4.2233 5.0398 2.1511 O 0 0 0 0 0 0 -5.0019 4.6540 3.2122 C 0 0 0 0 0 0 -4.4450 4.5344 4.5016 C 0 0 0 0 0 0 -5.2579 4.1514 5.5848 C 0 0 0 0 0 0 -6.6288 3.8951 5.3860 C 0 0 0 0 0 0 -7.2030 4.0312 4.0975 C 0 0 0 0 0 0 -6.3782 4.4188 3.0229 C 0 0 0 0 0 0 -8.5312 3.8048 3.8120 O 0 0 0 0 0 0 -9.4132 3.5353 4.8925 C 0 0 0 0 0 0 -4.5623 2.0503 1.6712 C 0 0 0 0 0 0 2.2729 1.6166 -0.4495 O 0 0 0 0 0 0 -3.1765 -2.3661 1.1805 H 0 0 0 0 0 0 -2.9817 -0.8998 2.1243 H 0 0 0 0 0 0 -2.9881 -0.8301 0.3616 H 0 0 0 0 0 0 -0.8198 -2.1734 0.3210 H 0 0 0 0 0 0 -0.8992 -2.3024 2.0532 H 0 0 0 0 0 0 1.4882 -1.3908 1.5471 H 0 0 0 0 0 0 1.5942 0.3246 1.8157 H 0 0 0 0 0 0 0.3181 -1.6159 3.8115 H 0 0 0 0 0 0 1.8521 -0.7868 3.9623 H 0 0 0 0 0 0 0.3631 0.1394 3.9863 H 0 0 0 0 0 0 -1.2192 0.3040 -0.4914 H 0 0 0 0 0 0 0.4673 -0.0835 -0.5898 H 0 0 0 0 0 0 2.4444 4.2345 -0.0395 H 0 0 0 0 0 0 0.6229 5.6732 0.7932 H 0 0 0 0 0 0 -3.3987 4.7489 4.6633 H 0 0 0 0 0 0 -4.8333 4.0641 6.5744 H 0 0 0 0 0 0 -7.2217 3.6053 6.2404 H 0 0 0 0 0 0 -6.8104 4.5357 2.0400 H 0 0 0 0 0 0 -10.4296 3.4368 4.5112 H 0 0 0 0 0 0 -9.1572 2.6003 5.3923 H 0 0 0 0 0 0 -9.4125 4.3474 5.6210 H 0 0 0 0 0 0 -4.4484 1.0734 1.2033 H 0 0 0 0 0 0 -4.7982 1.8967 2.7248 H 0 0 0 0 0 0 -5.4095 2.5422 1.1924 H 0 0 0 0 0 0 3.0406 2.0994 -0.7334 H 0 0 0 0 0 0 -0.3671 -0.3645 1.3471 N 0 3 0 0 0 0 -0.9015 0.2391 1.9567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 53 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 53 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04001169 > 45.004 > 0.00011989 > 1 > ZINC04001169-3306 $$$$ ZINC04001170 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.3558 2.5196 -2.5183 C 0 0 0 0 0 0 -1.1172 2.0882 -2.4270 C 0 0 0 0 0 0 -3.1409 2.5190 -1.0503 C 0 0 0 0 0 0 -3.4917 3.9619 -1.4500 C 0 0 0 0 0 0 -1.2779 1.1682 -0.1372 C 0 0 0 0 0 0 -1.3129 1.6296 1.3129 C 0 0 0 0 0 0 -2.3228 1.1813 2.1952 C 0 0 0 0 0 0 -2.3228 1.6015 3.5387 C 0 0 0 0 0 0 -1.3217 2.4749 4.0024 C 0 0 0 0 0 0 -0.3173 2.9402 3.1255 C 0 0 0 0 0 0 -0.3143 2.5167 1.7763 C 0 0 0 0 0 0 0.6379 2.9548 0.8837 O 0 0 0 0 0 0 1.5778 3.8640 1.3038 C 0 0 0 0 0 0 1.6780 4.3553 2.5539 C 0 0 0 0 0 0 0.7375 3.8721 3.6063 C 0 0 0 0 0 0 0.8123 4.1785 4.7957 O 0 0 0 0 0 0 2.6741 5.2778 2.7939 O 0 0 0 0 0 0 2.5703 6.1884 3.8166 C 0 0 0 0 0 0 3.4215 6.0654 4.9328 C 0 0 0 0 0 0 3.3498 6.9975 5.9837 C 0 0 0 0 0 0 2.4298 8.0593 5.9143 C 0 0 0 0 0 0 1.5838 8.1912 4.7960 C 0 0 0 0 0 0 1.6472 7.2574 3.7305 C 0 0 0 0 0 0 0.8502 7.3178 2.6045 O 0 0 0 0 0 0 -0.0091 8.4393 2.4579 C 0 0 0 0 0 0 -3.3100 0.3545 1.7445 O 0 0 0 0 0 0 1.0115 1.9156 -1.8905 H 0 0 0 0 0 0 0.7194 2.4200 -3.5425 H 0 0 0 0 0 0 0.4880 3.5641 -2.2321 H 0 0 0 0 0 0 -1.2353 1.0518 -2.7498 H 0 0 0 0 0 0 -1.6780 2.6864 -3.1457 H 0 0 0 0 0 0 -3.6503 1.8026 -1.6977 H 0 0 0 0 0 0 -3.5472 2.3571 -0.0515 H 0 0 0 0 0 0 -3.2051 4.1999 -2.4744 H 0 0 0 0 0 0 -4.5687 4.1231 -1.3792 H 0 0 0 0 0 0 -3.0169 4.6888 -0.7894 H 0 0 0 0 0 0 -1.9029 0.2893 -0.3024 H 0 0 0 0 0 0 -0.2587 0.8377 -0.3395 H 0 0 0 0 0 0 -3.0855 1.2664 4.2283 H 0 0 0 0 0 0 -1.3282 2.7926 5.0372 H 0 0 0 0 0 0 2.2377 4.1664 0.5037 H 0 0 0 0 0 0 4.1272 5.2498 4.9842 H 0 0 0 0 0 0 3.9991 6.8974 6.8417 H 0 0 0 0 0 0 2.3730 8.7754 6.7218 H 0 0 0 0 0 0 0.8933 9.0201 4.7843 H 0 0 0 0 0 0 -0.7643 8.4679 3.2445 H 0 0 0 0 0 0 0.5513 9.3754 2.4600 H 0 0 0 0 0 0 -0.5310 8.3715 1.5036 H 0 0 0 0 0 0 -3.8639 0.0117 2.4361 H 0 0 0 0 0 0 -1.6730 2.2660 -1.0579 N 0 3 0 0 0 0 -1.2396 3.0931 -0.6704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 50 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04001170 > 42.6306 > 7.19389e-05 > 1 > ZINC04001170-3307 $$$$ ZINC04001184 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.1252 6.6122 -5.7354 C 0 0 0 0 0 0 -2.7716 6.4481 -4.2493 C 0 0 0 0 0 0 -3.2325 5.4329 -3.4334 C 0 0 0 0 0 0 -4.1934 4.3492 -3.8226 C 0 0 0 0 0 0 -4.5598 3.3848 -3.0961 N 0 0 0 0 0 0 -4.0370 3.2579 -1.8127 C 0 0 0 0 0 0 -4.3570 2.2816 -1.1361 O 0 0 0 0 0 0 -3.1965 4.2213 -1.3192 N 0 0 0 0 0 0 -2.7685 5.3121 -2.0273 C 0 0 0 0 0 0 -2.0370 6.1527 -1.4810 O 0 0 0 0 0 0 -2.6109 4.0016 0.0271 C 0 0 0 0 0 0 -1.2344 3.3520 -0.0248 C 0 0 0 0 0 0 -1.1171 1.9579 -0.2073 C 0 0 0 0 0 0 0.1544 1.3559 -0.2711 C 0 0 0 0 0 0 1.3146 2.1453 -0.1540 C 0 0 0 0 0 0 1.2022 3.5372 0.0277 C 0 0 0 0 0 0 -0.0694 4.1391 0.0925 C 0 0 0 0 0 0 -4.7454 4.4425 -5.0764 O 0 0 0 0 0 0 -1.8566 7.4103 -3.8027 N 0 0 0 0 0 0 -1.7785 8.7046 -4.3615 N 0 0 0 0 0 0 -0.3575 8.9036 -4.7065 C 0 0 0 0 0 0 0.0831 10.3685 -4.8568 C 0 0 0 0 0 0 0.5557 10.9746 -3.5227 C 0 0 0 0 0 0 -0.5690 11.2386 -2.5074 C 0 0 0 0 0 0 -1.4397 10.0106 -2.1857 C 0 0 0 0 0 0 -2.3559 9.6232 -3.3616 C 0 0 0 0 0 0 -4.1747 6.8837 -5.8511 H 0 0 0 0 0 0 -2.5409 7.3640 -6.2638 H 0 0 0 0 0 0 -2.9367 5.6858 -6.2775 H 0 0 0 0 0 0 -3.2516 3.3938 0.6685 H 0 0 0 0 0 0 -2.5425 4.9412 0.5784 H 0 0 0 0 0 0 -2.0030 1.3445 -0.2964 H 0 0 0 0 0 0 0.2384 0.2877 -0.4090 H 0 0 0 0 0 0 2.2900 1.6833 -0.2026 H 0 0 0 0 0 0 2.0913 4.1443 0.1169 H 0 0 0 0 0 0 -0.1474 5.2089 0.2261 H 0 0 0 0 0 0 -5.3158 3.6912 -5.1389 H 0 0 0 0 0 0 -1.5726 7.3211 -2.8246 H 0 0 0 0 0 0 0.2852 8.4203 -3.9679 H 0 0 0 0 0 0 -0.1764 8.3787 -5.6456 H 0 0 0 0 0 0 -0.6995 10.9728 -5.3172 H 0 0 0 0 0 0 0.9245 10.3953 -5.5501 H 0 0 0 0 0 0 1.0646 11.9177 -3.7255 H 0 0 0 0 0 0 1.3086 10.3256 -3.0732 H 0 0 0 0 0 0 -1.2021 12.0509 -2.8672 H 0 0 0 0 0 0 -0.1199 11.6038 -1.5830 H 0 0 0 0 0 0 -2.0761 10.2690 -1.3387 H 0 0 0 0 0 0 -0.8322 9.1692 -1.8508 H 0 0 0 0 0 0 -2.6671 10.5306 -3.8806 H 0 0 0 0 0 0 -3.2839 9.1904 -2.9828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC04001184 > 32.1939 > 6.82079e-05 > 1 > ZINC04001184-3308 $$$$ ZINC04001185 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.0346 -2.9317 -0.5539 C 0 0 0 0 0 0 -1.0108 -1.8369 -1.6010 C 0 0 0 0 0 0 -1.3399 -2.0264 -2.8973 C 0 0 0 0 0 0 -1.2589 -0.8890 -3.8572 C 0 0 0 0 0 0 -1.4338 -1.0001 -5.0699 O 0 0 0 0 0 0 -0.9156 0.4229 -3.2524 C 0 0 0 0 0 0 -0.8924 1.5969 -4.0369 C 0 0 0 0 0 0 -0.5780 2.8372 -3.4512 C 0 0 0 0 0 0 -0.2753 2.9098 -2.0783 C 0 0 0 0 0 0 -0.2773 1.7366 -1.2893 C 0 0 0 0 0 0 -0.6101 0.4936 -1.8750 C 0 0 0 0 0 0 -0.6369 -0.6236 -1.0723 O 0 0 0 0 0 0 0.0787 1.7928 0.1900 C 0 0 0 0 0 0 -1.9772 2.9538 0.9607 C 0 0 0 0 0 0 -3.2731 2.7965 1.7762 C 0 0 0 0 0 0 -2.9724 2.4285 3.2352 C 0 0 0 0 0 0 -2.0805 1.1812 3.2928 C 0 0 0 0 0 0 -0.8048 1.3741 2.4541 C 0 0 0 0 0 0 -0.0025 4.1180 -1.5061 O 0 0 0 0 0 0 -1.7060 -3.2946 -3.2948 O 0 0 0 0 0 0 -2.6878 -3.4659 -4.2386 C 0 0 0 0 0 0 -2.3604 -3.9607 -5.5152 C 0 0 0 0 0 0 -3.3717 -4.1466 -6.4760 C 0 0 0 0 0 0 -4.7122 -3.8476 -6.1617 C 0 0 0 0 0 0 -5.0548 -3.3622 -4.8748 C 0 0 0 0 0 0 -4.0324 -3.1817 -3.9225 C 0 0 0 0 0 0 -6.3360 -3.0469 -4.4781 O 0 0 0 0 0 0 -7.3931 -3.2588 -5.4035 C 0 0 0 0 0 0 -0.3925 -3.7588 -0.8602 H 0 0 0 0 0 0 -0.6846 -2.5699 0.4126 H 0 0 0 0 0 0 -2.0472 -3.3187 -0.4334 H 0 0 0 0 0 0 -1.1232 1.5486 -5.0934 H 0 0 0 0 0 0 -0.5782 3.7238 -4.0706 H 0 0 0 0 0 0 0.7333 0.9459 0.4025 H 0 0 0 0 0 0 0.6668 2.6813 0.4256 H 0 0 0 0 0 0 -1.4122 3.8182 1.3154 H 0 0 0 0 0 0 -2.2433 3.1634 -0.0761 H 0 0 0 0 0 0 -3.9083 2.0316 1.3258 H 0 0 0 0 0 0 -3.8488 3.7235 1.7406 H 0 0 0 0 0 0 -3.9023 2.2535 3.7797 H 0 0 0 0 0 0 -2.4788 3.2637 3.7358 H 0 0 0 0 0 0 -2.6370 0.3120 2.9373 H 0 0 0 0 0 0 -1.8156 0.9654 4.3297 H 0 0 0 0 0 0 -0.2187 0.4535 2.4801 H 0 0 0 0 0 0 -0.1824 2.1550 2.8960 H 0 0 0 0 0 0 0.1023 4.8214 -2.1366 H 0 0 0 0 0 0 -1.3331 -4.1872 -5.7609 H 0 0 0 0 0 0 -3.1185 -4.5180 -7.4584 H 0 0 0 0 0 0 -5.4583 -4.0017 -6.9264 H 0 0 0 0 0 0 -4.2893 -2.8222 -2.9380 H 0 0 0 0 0 0 -8.3396 -2.9828 -4.9389 H 0 0 0 0 0 0 -7.2720 -2.6422 -6.2952 H 0 0 0 0 0 0 -7.4636 -4.3075 -5.6959 H 0 0 0 0 0 0 -1.1311 1.7301 1.0471 N 0 3 0 0 0 0 -1.6811 0.9676 0.6768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 54 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04001185 > 48.0453 > 0.000130939 > 1 > ZINC04001185-3309 $$$$ ZINC04001188 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.2638 4.5638 -0.4677 C 0 0 0 0 0 0 -3.2730 3.4409 -1.4892 C 0 0 0 0 0 0 -3.8260 3.4731 -2.7325 C 0 0 0 0 0 0 -3.8096 2.2619 -3.5752 C 0 0 0 0 0 0 -4.2799 2.2453 -4.7124 O 0 0 0 0 0 0 -3.1748 1.0623 -2.9790 C 0 0 0 0 0 0 -3.1209 -0.1558 -3.6908 C 0 0 0 0 0 0 -2.5173 -1.2884 -3.1148 C 0 0 0 0 0 0 -1.9688 -1.2088 -1.8211 C 0 0 0 0 0 0 -2.0282 0.0052 -1.0960 C 0 0 0 0 0 0 -2.6256 1.1473 -1.6816 C 0 0 0 0 0 0 -2.6605 2.3229 -0.9686 O 0 0 0 0 0 0 -1.4590 0.0687 0.3163 C 0 0 0 0 0 0 0.8917 0.5115 -0.3385 C 0 0 0 0 0 0 0.3991 -0.7755 1.7078 C 0 0 0 0 0 0 -1.3522 -2.3013 -1.2760 O 0 0 0 0 0 0 -4.4650 4.5553 -3.2968 O 0 0 0 0 0 0 -3.9701 5.8219 -3.1234 C 0 0 0 0 0 0 -2.7339 6.1901 -3.6914 C 0 0 0 0 0 0 -2.2445 7.4984 -3.5191 C 0 0 0 0 0 0 -2.9909 8.4437 -2.7883 C 0 0 0 0 0 0 -4.2444 8.0894 -2.2297 C 0 0 0 0 0 0 -4.7236 6.7770 -2.4125 C 0 0 0 0 0 0 -5.0419 8.9476 -1.5055 O 0 0 0 0 0 0 -4.6351 10.3036 -1.3881 C 0 0 0 0 0 0 -2.9301 4.2055 0.5060 H 0 0 0 0 0 0 -2.5930 5.3663 -0.7752 H 0 0 0 0 0 0 -4.2661 4.9731 -0.3394 H 0 0 0 0 0 0 -3.5437 -0.2219 -4.6852 H 0 0 0 0 0 0 -2.4812 -2.2072 -3.6843 H 0 0 0 0 0 0 -2.0820 -0.5786 0.9360 H 0 0 0 0 0 0 -1.5294 1.0687 0.7460 H 0 0 0 0 0 0 1.8965 0.0868 -0.3596 H 0 0 0 0 0 0 0.5953 0.6874 -1.3737 H 0 0 0 0 0 0 0.9432 1.4781 0.1656 H 0 0 0 0 0 0 0.4184 0.0915 2.3704 H 0 0 0 0 0 0 -0.2616 -1.5247 2.1475 H 0 0 0 0 0 0 1.4023 -1.2040 1.6805 H 0 0 0 0 0 0 -1.5216 -3.0956 -1.7745 H 0 0 0 0 0 0 -2.1658 5.4736 -4.2662 H 0 0 0 0 0 0 -1.2980 7.7828 -3.9556 H 0 0 0 0 0 0 -2.5845 9.4377 -2.6781 H 0 0 0 0 0 0 -5.6821 6.5010 -1.9983 H 0 0 0 0 0 0 -3.6927 10.3915 -0.8461 H 0 0 0 0 0 0 -4.5359 10.7770 -2.3660 H 0 0 0 0 0 0 -5.3888 10.8582 -0.8293 H 0 0 0 0 0 0 -0.0537 -0.4025 0.3478 N 0 3 0 0 0 0 -0.0987 -1.2609 -0.1993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 47 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 47 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04001188 > 33.6467 > 8.07594e-05 > 1 > ZINC04001188-3310 $$$$ ZINC04001222 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.3244 -1.8114 -1.1985 C 0 0 0 0 0 0 -4.9838 -0.7054 -2.2026 C 0 0 0 0 0 0 -4.1123 0.3596 -1.6213 C 0 0 0 0 0 0 -2.7651 0.5228 -1.7803 C 0 0 0 0 0 0 -2.2297 1.6454 -1.0731 C 0 0 0 0 0 0 -3.2055 2.3377 -0.3733 C 0 0 0 0 0 0 -4.7727 1.6068 -0.6110 S 0 0 0 0 0 0 -3.1452 3.4596 0.3883 N 0 0 0 0 0 0 -2.3065 3.7278 1.3990 C 0 0 0 0 0 0 -1.2731 3.0882 1.6099 O 0 0 0 0 0 0 -2.6313 4.9584 2.1915 C 0 0 0 0 0 0 -1.5868 5.7553 2.7116 C 0 0 0 0 0 0 -1.8767 6.9079 3.4677 C 0 0 0 0 0 0 -3.2141 7.2669 3.7192 C 0 0 0 0 0 0 -4.2616 6.4694 3.2216 C 0 0 0 0 0 0 -3.9735 5.3166 2.4648 C 0 0 0 0 0 0 -0.7639 1.9903 -1.1573 C 0 0 0 0 0 0 1.4244 1.9208 -0.0003 C 0 0 0 0 0 0 2.0419 1.6850 1.3830 C 0 0 0 0 0 0 1.8347 0.2595 1.8566 C 0 0 0 0 0 0 2.6578 -0.2620 2.8759 C 0 0 0 0 0 0 2.4581 -1.5741 3.3432 C 0 0 0 0 0 0 1.4332 -2.3681 2.7967 C 0 0 0 0 0 0 0.6074 -1.8514 1.7806 C 0 0 0 0 0 0 0.8018 -0.5374 1.3043 C 0 0 0 0 0 0 -0.0963 -0.0125 0.1912 C 0 0 0 0 0 0 -5.9612 -2.5689 -1.6568 H 0 0 0 0 0 0 -4.4254 -2.3099 -0.8359 H 0 0 0 0 0 0 -5.8584 -1.4119 -0.3355 H 0 0 0 0 0 0 -5.9081 -0.2572 -2.5704 H 0 0 0 0 0 0 -4.4995 -1.1456 -3.0754 H 0 0 0 0 0 0 -2.1549 -0.1297 -2.3894 H 0 0 0 0 0 0 -3.9577 4.0607 0.3585 H 0 0 0 0 0 0 -0.5552 5.4872 2.5337 H 0 0 0 0 0 0 -1.0742 7.5164 3.8607 H 0 0 0 0 0 0 -3.4366 8.1495 4.3028 H 0 0 0 0 0 0 -5.2873 6.7408 3.4298 H 0 0 0 0 0 0 -4.7968 4.7104 2.1151 H 0 0 0 0 0 0 -0.6512 3.0751 -1.1933 H 0 0 0 0 0 0 -0.3378 1.6161 -2.0897 H 0 0 0 0 0 0 1.9937 1.3906 -0.7661 H 0 0 0 0 0 0 1.4831 2.9845 -0.2367 H 0 0 0 0 0 0 1.5960 2.3574 2.1186 H 0 0 0 0 0 0 3.1092 1.9125 1.3595 H 0 0 0 0 0 0 3.4442 0.3390 3.3119 H 0 0 0 0 0 0 3.0897 -1.9721 4.1256 H 0 0 0 0 0 0 1.2824 -3.3754 3.1602 H 0 0 0 0 0 0 -0.1734 -2.4780 1.3719 H 0 0 0 0 0 0 -1.1263 -0.2748 0.4384 H 0 0 0 0 0 0 0.1606 -0.5375 -0.7302 H 0 0 0 0 0 0 0.0176 1.4556 -0.0129 N 0 3 2 0 0 0 -0.4161 1.8939 0.8039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04001222 > 51_R_17_26_18_52 > 8.74486 > 8.20161e-05 > 1 > 51_R_17_26_18_52 > 51_R_17_26_18_52 > ZINC04001222-3311 $$$$ ZINC04001287 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 9.4107 -0.6328 -1.1984 C 0 0 0 0 0 0 9.0136 0.1818 0.0434 C 0 0 0 0 0 0 7.1154 1.2438 1.2126 C 0 0 0 0 0 0 5.6936 1.7999 1.0446 C 0 0 0 0 0 0 5.6277 2.8568 0.0358 N 0 0 0 0 0 0 6.2815 2.5638 -1.2375 C 0 0 0 0 0 0 7.6958 1.9889 -1.0505 C 0 0 0 0 0 0 4.5607 3.6927 0.0231 C 0 0 0 0 0 0 4.6889 5.0783 -0.1792 C 0 0 0 0 0 0 5.9299 5.7453 -0.3123 C 0 0 0 0 0 0 5.9608 7.1389 -0.5115 C 0 0 0 0 0 0 4.7575 7.8655 -0.5713 C 0 0 0 0 0 0 3.5285 7.1952 -0.4244 C 0 0 0 0 0 0 3.4771 5.8042 -0.2220 C 0 0 0 0 0 0 2.2989 5.1865 -0.0729 N 0 0 0 0 0 0 2.2824 3.8735 0.1264 C 0 0 0 0 0 0 3.3704 3.1037 0.1773 N 0 0 0 0 0 0 0.9611 3.2207 0.2979 C 0 0 0 0 0 0 0.8608 1.8248 0.5127 C 0 0 0 0 0 0 -0.3954 1.2100 0.6752 C 0 0 0 0 0 0 -1.5694 1.9843 0.6248 C 0 0 0 0 0 0 -1.5006 3.3798 0.4117 C 0 0 0 0 0 0 -0.2321 3.9831 0.2504 C 0 0 0 0 0 0 -2.7328 4.1937 0.3582 N 0 3 0 0 0 0 -2.6222 5.4006 0.1691 O 0 0 0 0 0 0 -3.8084 3.6227 0.5050 O 0 5 0 0 0 0 9.5841 -0.0071 -2.0742 H 0 0 0 0 0 0 10.3405 -1.1740 -1.0146 H 0 0 0 0 0 0 8.6552 -1.3765 -1.4561 H 0 0 0 0 0 0 9.7841 0.9194 0.2774 H 0 0 0 0 0 0 8.9834 -0.5048 0.8917 H 0 0 0 0 0 0 7.7531 1.9958 1.6819 H 0 0 0 0 0 0 7.0853 0.3898 1.8918 H 0 0 0 0 0 0 5.3332 2.1890 1.9996 H 0 0 0 0 0 0 5.0026 1.0028 0.7628 H 0 0 0 0 0 0 5.6548 1.8577 -1.7857 H 0 0 0 0 0 0 6.3262 3.4622 -1.8565 H 0 0 0 0 0 0 8.3641 2.7698 -0.6821 H 0 0 0 0 0 0 8.0801 1.6839 -2.0241 H 0 0 0 0 0 0 6.8589 5.2014 -0.2504 H 0 0 0 0 0 0 6.9052 7.6588 -0.6131 H 0 0 0 0 0 0 4.7752 8.9361 -0.7220 H 0 0 0 0 0 0 2.6014 7.7484 -0.4606 H 0 0 0 0 0 0 1.7505 1.2145 0.5544 H 0 0 0 0 0 0 -0.4613 0.1437 0.8389 H 0 0 0 0 0 0 -2.5297 1.5036 0.7507 H 0 0 0 0 0 0 -0.1797 5.0503 0.0878 H 0 0 0 0 0 0 7.6911 0.8470 -0.0978 N 0 3 0 0 0 0 7.0479 0.1651 -0.4750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 48 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 48 49 1 0 0 0 M CHG 3 24 1 26 -1 48 1 M END > ZINC04001287 > -45.7547 > 8.33779e-05 > 1 > ZINC04001287-3312 $$$$ ZINC04001312 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.9831 -1.8410 -7.2428 C 0 0 0 0 0 0 5.0487 -2.1117 -5.8501 O 0 0 0 0 0 0 4.0393 -2.8502 -5.2719 C 0 0 0 0 0 0 2.8464 -3.2091 -5.9432 C 0 0 0 0 0 0 1.8443 -3.9425 -5.2831 C 0 0 0 0 0 0 2.0133 -4.3377 -3.9362 C 0 0 0 0 0 0 3.2142 -3.9948 -3.2754 C 0 0 0 0 0 0 4.2262 -3.2548 -3.9320 C 0 0 0 0 0 0 5.3958 -2.8715 -3.3145 O 0 0 0 0 0 0 5.8368 -3.6159 -2.1883 C 0 0 0 0 0 0 0.8959 -5.0467 -3.1578 C 0 0 0 0 0 0 -0.1755 -5.7095 -4.0518 C 0 0 0 0 0 0 -0.8248 -6.8094 -3.2048 C 0 0 0 0 0 0 0.2222 -7.1982 -2.1548 C 0 0 0 0 0 0 1.4238 -6.2732 -2.3880 C 0 0 0 0 0 0 0.2637 -4.0245 -2.1785 C 0 0 0 0 0 0 -0.4290 -1.6340 -2.0169 C 0 0 0 0 0 0 -0.6774 -0.4170 -2.8833 C 0 0 0 0 0 0 -1.9897 -0.0716 -3.2693 C 0 0 0 0 0 0 -2.2122 1.0518 -4.0908 C 0 0 0 0 0 0 -1.1319 1.8466 -4.5409 C 0 0 0 0 0 0 0.1794 1.4915 -4.1470 C 0 0 0 0 0 0 0.4077 0.3700 -3.3250 C 0 0 0 0 0 0 -1.3684 3.0220 -5.4058 N 0 3 0 0 0 0 -2.5250 3.2812 -5.7193 O 0 0 0 0 0 0 -0.3951 3.6700 -5.7741 O 0 5 0 0 0 0 4.9135 -2.7598 -7.8267 H 0 0 0 0 0 0 4.1400 -1.1927 -7.4840 H 0 0 0 0 0 0 5.8924 -1.3246 -7.5506 H 0 0 0 0 0 0 2.6785 -2.9268 -6.9720 H 0 0 0 0 0 0 0.9524 -4.1871 -5.8419 H 0 0 0 0 0 0 3.3522 -4.2890 -2.2464 H 0 0 0 0 0 0 6.8660 -3.3401 -1.9579 H 0 0 0 0 0 0 5.2341 -3.3977 -1.3063 H 0 0 0 0 0 0 5.8197 -4.6895 -2.3825 H 0 0 0 0 0 0 -0.9045 -5.0184 -4.4753 H 0 0 0 0 0 0 0.3121 -6.2087 -4.8925 H 0 0 0 0 0 0 -1.1193 -7.6636 -3.8177 H 0 0 0 0 0 0 -1.7286 -6.4432 -2.7157 H 0 0 0 0 0 0 0.5117 -8.2473 -2.2427 H 0 0 0 0 0 0 -0.1827 -7.0642 -1.1504 H 0 0 0 0 0 0 2.1410 -6.8086 -3.0146 H 0 0 0 0 0 0 1.9452 -6.0270 -1.4619 H 0 0 0 0 0 0 0.9896 -3.7787 -1.4010 H 0 0 0 0 0 0 -0.6063 -4.4392 -1.6668 H 0 0 0 0 0 0 0.3950 -1.4278 -1.3307 H 0 0 0 0 0 0 -1.3090 -1.8525 -1.4089 H 0 0 0 0 0 0 -2.8414 -0.6500 -2.9374 H 0 0 0 0 0 0 -3.2228 1.3119 -4.3767 H 0 0 0 0 0 0 1.0182 2.0905 -4.4764 H 0 0 0 0 0 0 1.4242 0.1350 -3.0379 H 0 0 0 0 0 0 -0.1052 -2.7791 -2.8853 N 0 3 0 0 0 0 -0.8809 -2.9575 -3.5058 H 0 0 0 0 0 0 0.6908 -2.5206 -3.4563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 3 24 1 26 -1 52 1 M END > ZINC04001312 > 59.1278 > 9.9612e-05 > 1 > ZINC04001312-3313 $$$$ ZINC04001322 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.4682 6.1391 -0.0262 C 0 0 0 0 0 0 -2.2314 5.2601 -0.1493 C 0 0 0 0 0 0 -2.3486 3.8969 0.1715 C 0 0 0 0 0 0 -1.2525 3.0246 0.0578 C 0 0 0 0 0 0 0.0084 3.4942 -0.3769 C 0 0 0 0 0 0 1.0941 2.4685 -0.4558 C 0 0 0 0 0 0 0.8274 1.1703 -0.1442 C 0 0 0 0 0 0 -0.5347 0.7429 0.3025 C 0 0 0 0 0 0 -0.8222 -0.4167 0.5891 O 0 0 0 0 0 0 -1.4755 1.7126 0.3854 O 0 0 0 0 0 0 1.8663 0.0415 -0.2062 C 0 0 0 0 0 0 2.2250 -0.3958 -1.6192 C 0 0 0 0 0 0 1.2119 -0.7870 -2.5216 C 0 0 0 0 0 0 1.5436 -1.1922 -3.8288 C 0 0 0 0 0 0 2.8899 -1.2142 -4.2398 C 0 0 0 0 0 0 3.9052 -0.8369 -3.3403 C 0 0 0 0 0 0 3.5744 -0.4323 -2.0325 C 0 0 0 0 0 0 2.4916 2.9079 -0.9018 C 0 0 0 0 0 0 0.1271 4.8814 -0.6991 C 0 0 0 0 0 0 -0.9833 5.7596 -0.5938 C 0 0 0 0 0 0 -0.8278 7.2339 -0.9691 C 0 0 0 0 0 0 0.8606 7.8886 0.7618 C 0 0 0 0 0 0 1.0965 9.1328 1.6131 C 0 0 0 0 0 0 0.3770 10.2344 0.8349 C 0 0 0 0 0 0 -0.7285 9.5154 0.0448 C 0 0 0 0 0 0 1.3073 5.4286 -1.1111 O 0 0 0 0 0 0 -3.8204 6.4476 -1.0115 H 0 0 0 0 0 0 -4.2881 5.5997 0.4517 H 0 0 0 0 0 0 -3.2759 7.0265 0.5754 H 0 0 0 0 0 0 -3.2967 3.4936 0.5025 H 0 0 0 0 0 0 2.7616 0.3554 0.3298 H 0 0 0 0 0 0 1.5414 -0.8474 0.3359 H 0 0 0 0 0 0 0.1759 -0.7914 -2.2141 H 0 0 0 0 0 0 0.7654 -1.4961 -4.5141 H 0 0 0 0 0 0 3.1445 -1.5320 -5.2408 H 0 0 0 0 0 0 4.9393 -0.8664 -3.6524 H 0 0 0 0 0 0 4.3651 -0.1555 -1.3502 H 0 0 0 0 0 0 2.4667 3.2891 -1.9232 H 0 0 0 0 0 0 2.8968 3.6602 -0.2246 H 0 0 0 0 0 0 3.2229 2.1043 -0.9125 H 0 0 0 0 0 0 -0.0749 7.3718 -1.7471 H 0 0 0 0 0 0 -1.7563 7.5857 -1.4192 H 0 0 0 0 0 0 0.9665 6.9641 1.3321 H 0 0 0 0 0 0 1.5873 7.8653 -0.0529 H 0 0 0 0 0 0 2.1561 9.3457 1.7666 H 0 0 0 0 0 0 0.6401 9.0087 2.5969 H 0 0 0 0 0 0 1.0732 10.7141 0.1439 H 0 0 0 0 0 0 -0.0141 11.0148 1.4904 H 0 0 0 0 0 0 -0.6784 9.8051 -1.0070 H 0 0 0 0 0 0 -1.7212 9.7831 0.4108 H 0 0 0 0 0 0 1.9559 4.7554 -1.2896 H 0 0 0 0 0 0 -0.5047 8.0596 0.2197 N 0 3 0 0 0 0 -1.1314 7.7572 0.9519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 20 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 19 2 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 52 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04001322 > 72.0047 > 9.33356e-05 > 1 > ZINC04001322-3314 $$$$ ZINC04001331 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.9668 4.1639 11.6295 C 0 0 0 0 0 0 -3.3051 4.0355 10.2440 C 0 0 0 0 0 0 -3.4137 1.5219 10.1369 C 0 0 0 0 0 0 -1.9189 1.3116 10.4308 C 0 0 0 0 0 0 -5.0954 2.8831 8.9363 C 0 0 0 0 0 0 -5.2233 3.9328 7.8410 C 0 0 0 0 0 0 -5.8839 5.1595 8.0820 C 0 0 0 0 0 0 -6.0077 6.1083 7.0490 C 0 0 0 0 0 0 -5.4653 5.8392 5.7784 C 0 0 0 0 0 0 -4.7901 4.6232 5.5362 C 0 0 0 0 0 0 -4.6677 3.6704 6.5681 C 0 0 0 0 0 0 -3.9941 2.4868 6.3772 O 0 0 0 0 0 0 -3.4419 2.1878 5.1516 C 0 0 0 0 0 0 -3.5213 3.0229 4.0775 C 0 0 0 0 0 0 -4.2028 4.3266 4.2084 C 0 0 0 0 0 0 -4.2855 5.1234 3.2745 O 0 0 0 0 0 0 -2.9686 2.7978 2.8360 O 0 0 0 0 0 0 -2.9218 1.5365 2.3006 C 0 0 0 0 0 0 -4.1139 0.9056 1.8880 C 0 0 0 0 0 0 -4.0723 -0.3774 1.3125 C 0 0 0 0 0 0 -2.8359 -1.0262 1.1394 C 0 0 0 0 0 0 -1.6420 -0.3916 1.5342 C 0 0 0 0 0 0 -1.6733 0.9018 2.1134 C 0 0 0 0 0 0 -0.5513 1.5855 2.5312 O 0 0 0 0 0 0 0.7196 1.0717 2.1597 C 0 0 0 0 0 0 -2.7213 0.8534 5.2256 C 0 0 0 0 0 0 -6.3841 5.4363 9.3203 O 0 0 0 0 0 0 -3.6439 5.0862 12.1147 H 0 0 0 0 0 0 -5.0543 4.2092 11.5674 H 0 0 0 0 0 0 -3.6959 3.3478 12.2994 H 0 0 0 0 0 0 -2.2213 4.0422 10.3639 H 0 0 0 0 0 0 -3.5219 4.9325 9.6625 H 0 0 0 0 0 0 -3.9993 1.4165 11.0516 H 0 0 0 0 0 0 -3.7354 0.7100 9.4820 H 0 0 0 0 0 0 -1.3076 1.4227 9.5340 H 0 0 0 0 0 0 -1.5432 2.0005 11.1881 H 0 0 0 0 0 0 -1.7457 0.3045 10.8140 H 0 0 0 0 0 0 -5.8190 3.0416 9.7362 H 0 0 0 0 0 0 -5.3700 1.9261 8.4897 H 0 0 0 0 0 0 -6.5118 7.0508 7.2142 H 0 0 0 0 0 0 -5.5634 6.5724 4.9881 H 0 0 0 0 0 0 -5.0608 1.4119 2.0039 H 0 0 0 0 0 0 -4.9858 -0.8592 0.9938 H 0 0 0 0 0 0 -2.8011 -2.0097 0.6922 H 0 0 0 0 0 0 -0.7132 -0.9189 1.3793 H 0 0 0 0 0 0 0.9228 0.1192 2.6505 H 0 0 0 0 0 0 1.4953 1.7725 2.4680 H 0 0 0 0 0 0 0.8007 0.9463 1.0788 H 0 0 0 0 0 0 -1.6887 0.9573 4.8918 H 0 0 0 0 0 0 -2.6999 0.4715 6.2458 H 0 0 0 0 0 0 -3.2182 0.1066 4.6058 H 0 0 0 0 0 0 -6.9063 6.2294 9.3521 H 0 0 0 0 0 0 -3.7097 2.8216 9.4722 N 0 3 0 0 0 0 -3.1395 2.8300 8.6366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 53 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 53 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04001331 > 46.793 > 4.46574e-05 > 1 > ZINC04001331-3315 $$$$ ZINC04001344 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.3905 -8.8168 1.5303 C 0 0 0 0 0 0 3.2759 -8.1668 0.6515 C 0 0 0 0 0 0 3.3713 -6.7619 0.6655 C 0 0 0 0 0 0 2.5947 -5.9922 1.5509 C 0 0 0 0 0 0 1.7039 -6.6516 2.4312 C 0 0 0 0 0 0 1.6027 -8.0632 2.4213 C 0 0 0 0 0 0 0.9495 -5.8264 3.2888 C 0 0 0 0 0 0 1.0736 -4.4875 3.2636 N 0 0 0 0 0 0 1.9598 -3.9858 2.4185 C 0 0 0 0 0 0 2.6975 -4.6492 1.5442 N 0 0 0 0 0 0 2.0442 -2.4775 2.3577 C 0 0 0 0 0 0 1.0340 -1.9210 1.3412 C 0 0 0 0 0 0 -0.2033 0.0756 0.5936 C 0 0 0 0 0 0 -0.2076 1.6143 0.5311 C 0 0 0 0 0 0 0.9767 2.0473 -0.1221 O 0 0 0 0 0 0 2.1596 1.6788 0.5722 C 0 0 0 0 0 0 2.2405 0.1419 0.6428 C 0 0 0 0 0 0 0.0627 -6.3330 4.1604 N 0 0 0 0 0 0 -0.7267 -5.6234 5.1492 C 0 0 0 0 0 0 -1.5720 -6.5629 5.9488 C 0 0 0 0 0 0 -2.4545 -6.3804 6.9766 C 0 0 0 0 0 0 -2.9464 -7.6702 7.3211 C 0 0 0 0 0 0 -2.3279 -8.5485 6.4779 C 0 0 0 0 0 0 -1.4863 -7.8910 5.6341 O 0 0 0 0 0 0 2.3174 -9.8973 1.5211 H 0 0 0 0 0 0 3.8817 -8.7463 -0.0310 H 0 0 0 0 0 0 4.0520 -6.2621 -0.0055 H 0 0 0 0 0 0 0.9294 -8.5799 3.0887 H 0 0 0 0 0 0 3.0675 -2.2070 2.0965 H 0 0 0 0 0 0 1.8575 -2.0741 3.3540 H 0 0 0 0 0 0 0.0435 -2.2775 1.6320 H 0 0 0 0 0 0 1.2295 -2.3443 0.3537 H 0 0 0 0 0 0 -1.0963 -0.2689 1.1185 H 0 0 0 0 0 0 -0.2593 -0.3287 -0.4195 H 0 0 0 0 0 0 -1.0728 1.9675 -0.0316 H 0 0 0 0 0 0 -0.2754 2.0534 1.5281 H 0 0 0 0 0 0 2.1688 2.1232 1.5691 H 0 0 0 0 0 0 3.0230 2.0784 0.0386 H 0 0 0 0 0 0 3.1341 -0.1388 1.2009 H 0 0 0 0 0 0 2.3616 -0.2605 -0.3653 H 0 0 0 0 0 0 -0.0498 -7.3348 4.2055 H 0 0 0 0 0 0 -0.0585 -5.0702 5.8103 H 0 0 0 0 0 0 -1.3589 -4.8916 4.6456 H 0 0 0 0 0 0 -2.7146 -5.4343 7.4283 H 0 0 0 0 0 0 -3.6620 -7.9252 8.0899 H 0 0 0 0 0 0 -2.3697 -9.6212 6.3504 H 0 0 0 0 0 0 1.0191 -0.4340 1.2700 N 0 3 0 0 0 0 0.9783 -0.0983 2.2236 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04001344 > -73.2554 > 0.000105781 > 1 > ZINC04001344-3316 $$$$ ZINC04001374 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.1390 3.6101 -9.0534 C 0 0 0 0 0 0 5.3208 4.4970 -7.9763 C 0 0 0 0 0 0 4.2280 4.8465 -7.1593 C 0 0 0 0 0 0 2.9447 4.3059 -7.4036 C 0 0 0 0 0 0 2.7690 3.4266 -8.5002 C 0 0 0 0 0 0 3.8630 3.0785 -9.3170 C 0 0 0 0 0 0 1.8122 4.7097 -6.5246 C 0 0 0 0 0 0 1.8570 5.6842 -5.7719 O 0 0 0 0 0 0 0.5392 3.8488 -6.5601 C 0 0 0 0 0 0 -0.3010 3.8271 -5.2587 C 0 0 1 0 0 0 -1.4330 2.8278 -5.3480 C 0 0 0 0 0 0 -2.5036 2.8233 -6.2594 C 0 0 0 0 0 0 -3.4639 1.7929 -6.1544 C 0 0 0 0 0 0 -3.3482 0.7978 -5.1539 C 0 0 0 0 0 0 -2.2750 0.8188 -4.2356 C 0 0 0 0 0 0 -1.3295 1.8565 -4.3587 C 0 0 0 0 0 0 -0.1941 2.1200 -3.5818 N 0 0 0 0 0 0 0.4387 3.2121 -4.0452 C 0 0 0 0 0 0 1.4074 3.7267 -3.4911 O 0 0 0 0 0 0 0.1377 1.4290 -2.3409 C 0 0 0 0 0 0 -0.4644 0.8414 -0.0182 C 0 0 0 0 0 0 -1.3594 1.1958 1.1822 C 0 0 0 0 0 0 -1.0792 2.6208 1.6761 C 0 0 0 0 0 0 -1.2208 3.6173 0.5186 C 0 0 0 0 0 0 -0.3362 3.2178 -0.6759 C 0 0 0 0 0 0 -0.7971 5.1064 -4.9118 O 0 0 0 0 0 0 5.9768 3.3467 -9.6837 H 0 0 0 0 0 0 6.2983 4.9149 -7.7803 H 0 0 0 0 0 0 4.3823 5.5356 -6.3397 H 0 0 0 0 0 0 1.8004 3.0178 -8.7466 H 0 0 0 0 0 0 3.7240 2.4097 -10.1548 H 0 0 0 0 0 0 0.8339 2.8244 -6.7852 H 0 0 0 0 0 0 -0.0762 4.1874 -7.3931 H 0 0 0 0 0 0 -2.5937 3.5934 -7.0132 H 0 0 0 0 0 0 -4.2963 1.7662 -6.8446 H 0 0 0 0 0 0 -4.0935 0.0162 -5.0973 H 0 0 0 0 0 0 -2.2017 0.0470 -3.4840 H 0 0 0 0 0 0 1.2072 1.5276 -2.1391 H 0 0 0 0 0 0 -0.0129 0.3646 -2.5269 H 0 0 0 0 0 0 -0.7193 -0.1611 -0.3669 H 0 0 0 0 0 0 0.5810 0.8074 0.2960 H 0 0 0 0 0 0 -2.4123 1.0991 0.9104 H 0 0 0 0 0 0 -1.1922 0.4857 1.9945 H 0 0 0 0 0 0 -0.0740 2.6798 2.0979 H 0 0 0 0 0 0 -1.7644 2.8824 2.4849 H 0 0 0 0 0 0 -0.9525 4.6192 0.8595 H 0 0 0 0 0 0 -2.2655 3.6772 0.2079 H 0 0 0 0 0 0 0.7189 3.3130 -0.4108 H 0 0 0 0 0 0 -0.5179 3.9261 -1.4851 H 0 0 0 0 0 0 -0.0430 5.6864 -4.8409 H 0 0 0 0 0 0 -0.6240 1.8246 -1.1248 N 0 3 0 0 0 0 -1.6008 1.8096 -1.3860 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 51 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04001374 > 10_R_26_18_11_9 > 65.0282 > 4.90172e-05 > 1 > 10_R_26_18_11_9 > 10_R_26_18_11_9 > ZINC04001374-3317 $$$$ ZINC04001376 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.2064 2.2916 0.7794 C 0 0 0 0 0 0 0.0359 1.5240 0.3757 C 0 0 0 0 0 0 1.2617 2.1973 0.2066 C 0 0 0 0 0 0 2.4162 1.4847 -0.1724 C 0 0 0 0 0 0 2.3599 0.0846 -0.3767 C 0 0 0 0 0 0 1.1225 -0.5795 -0.2181 C 0 0 0 0 0 0 -0.0310 0.1334 0.1615 C 0 0 0 0 0 0 3.5540 -0.7026 -0.7911 C 0 0 0 0 0 0 3.4825 -1.8359 -1.2696 O 0 0 0 0 0 0 4.9362 -0.0611 -0.5896 C 0 0 0 0 0 0 6.1109 -1.0434 -0.3551 C 0 0 1 0 0 0 7.3850 -0.3078 -0.0037 C 0 0 0 0 0 0 8.0808 0.6272 -0.7900 C 0 0 0 0 0 0 9.2665 1.1877 -0.2660 C 0 0 0 0 0 0 9.7384 0.8107 1.0145 C 0 0 0 0 0 0 9.0379 -0.1388 1.7912 C 0 0 0 0 0 0 7.8581 -0.6854 1.2480 C 0 0 0 0 0 0 6.9918 -1.6436 1.7898 N 0 0 0 0 0 0 5.9777 -1.8820 0.9398 C 0 0 0 0 0 0 5.1285 -2.7524 1.1171 O 0 0 0 0 0 0 7.2590 -2.4087 3.0025 C 0 0 0 0 0 0 7.7241 -4.6557 2.0373 C 0 0 0 0 0 0 8.7923 -5.7500 1.8644 C 0 0 0 0 0 0 9.2894 -6.2645 3.2214 C 0 0 0 0 0 0 9.7762 -5.0926 4.0831 C 0 0 0 0 0 0 8.6844 -4.0171 4.2204 C 0 0 0 0 0 0 6.3254 -1.9055 -1.4571 O 0 0 0 0 0 0 -1.3030 2.3098 1.8652 H 0 0 0 0 0 0 -1.1644 3.3206 0.4208 H 0 0 0 0 0 0 -2.1022 1.8296 0.3630 H 0 0 0 0 0 0 1.3173 3.2663 0.3581 H 0 0 0 0 0 0 3.3311 2.0398 -0.3160 H 0 0 0 0 0 0 1.0506 -1.6456 -0.3868 H 0 0 0 0 0 0 -0.9683 -0.3919 0.2811 H 0 0 0 0 0 0 5.1467 0.5700 -1.4525 H 0 0 0 0 0 0 4.8759 0.6000 0.2742 H 0 0 0 0 0 0 7.7223 0.9016 -1.7727 H 0 0 0 0 0 0 9.8194 1.9105 -0.8506 H 0 0 0 0 0 0 10.6461 1.2580 1.3961 H 0 0 0 0 0 0 9.4113 -0.4080 2.7680 H 0 0 0 0 0 0 7.6255 -1.6982 3.7449 H 0 0 0 0 0 0 6.3193 -2.7832 3.4160 H 0 0 0 0 0 0 6.8178 -5.0805 2.4743 H 0 0 0 0 0 0 7.4491 -4.2900 1.0472 H 0 0 0 0 0 0 9.6332 -5.3649 1.2845 H 0 0 0 0 0 0 8.3831 -6.5787 1.2831 H 0 0 0 0 0 0 10.0938 -6.9887 3.0785 H 0 0 0 0 0 0 8.4869 -6.7982 3.7343 H 0 0 0 0 0 0 10.6785 -4.6616 3.6453 H 0 0 0 0 0 0 10.0660 -5.4579 5.0704 H 0 0 0 0 0 0 9.0791 -3.1834 4.8041 H 0 0 0 0 0 0 7.8371 -4.4183 4.7808 H 0 0 0 0 0 0 5.5027 -2.3615 -1.6162 H 0 0 0 0 0 0 8.2230 -3.5371 2.8888 N 0 3 0 0 0 0 9.0372 -3.1665 2.4172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 54 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04001376 > 11_R_27_19_12_10 > 62.706 > 8.88076e-05 > 1 > 11_R_27_19_12_10 > 11_R_27_19_12_10 > ZINC04001376-3318 $$$$ ZINC04001384 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.6005 4.3128 0.2228 C 0 0 0 0 0 0 -0.4163 4.7003 -1.1170 C 0 0 0 0 0 0 -0.1429 3.7309 -2.0995 C 0 0 0 0 0 0 -0.0541 2.3696 -1.7484 C 0 0 0 0 0 0 -0.2441 1.9726 -0.3979 C 0 0 0 0 0 0 -0.5088 2.9549 0.5823 C 0 0 0 0 0 0 -0.1700 0.5399 -0.0046 C 0 0 0 0 0 0 0.6843 -0.2230 -0.4539 O 0 0 0 0 0 0 -1.3330 -0.0305 0.8262 C 0 0 0 0 0 0 -2.7388 -0.0020 0.1448 C 0 0 1 0 0 0 -3.4698 1.2970 0.3887 C 0 0 0 0 0 0 -3.8624 1.8406 1.6246 C 0 0 0 0 0 0 -4.5177 3.0914 1.6241 C 0 0 0 0 0 0 -4.7739 3.7702 0.4086 C 0 0 0 0 0 0 -4.3869 3.2074 -0.8278 C 0 0 0 0 0 0 -3.7359 1.9580 -0.8060 C 0 0 0 0 0 0 -3.2597 1.1920 -1.8817 N 0 0 0 0 0 0 -2.7173 0.0529 -1.4060 C 0 0 0 0 0 0 -2.2013 -0.8266 -2.0961 O 0 0 0 0 0 0 -3.2458 1.6804 -3.2653 C 0 0 0 0 0 0 -1.8016 1.8812 -5.2879 C 0 0 0 0 0 0 -0.8297 1.1125 -6.2012 C 0 0 0 0 0 0 -1.5263 -0.0704 -6.8891 C 0 0 0 0 0 0 -2.2114 -0.9653 -5.8465 C 0 0 0 0 0 0 -3.1581 -0.1451 -4.9541 C 0 0 0 0 0 0 -3.4986 -1.1183 0.5653 O 0 0 0 0 0 0 0.1589 1.4520 -2.7432 O 0 0 0 0 0 0 -0.8037 5.0597 0.9785 H 0 0 0 0 0 0 -0.4730 5.7458 -1.3865 H 0 0 0 0 0 0 0.0134 4.0445 -3.1215 H 0 0 0 0 0 0 -0.6464 2.6793 1.6188 H 0 0 0 0 0 0 -1.0653 -1.0668 1.0322 H 0 0 0 0 0 0 -1.3667 0.4604 1.7980 H 0 0 0 0 0 0 -3.6729 1.3123 2.5488 H 0 0 0 0 0 0 -4.8320 3.5315 2.5606 H 0 0 0 0 0 0 -5.2800 4.7254 0.4308 H 0 0 0 0 0 0 -4.6002 3.7345 -1.7461 H 0 0 0 0 0 0 -4.2763 1.7678 -3.6131 H 0 0 0 0 0 0 -2.8781 2.7055 -3.1962 H 0 0 0 0 0 0 -2.5757 2.3669 -5.8849 H 0 0 0 0 0 0 -1.2506 2.6749 -4.7812 H 0 0 0 0 0 0 0.0194 0.7509 -5.6179 H 0 0 0 0 0 0 -0.4124 1.7849 -6.9531 H 0 0 0 0 0 0 -0.8031 -0.6499 -7.4662 H 0 0 0 0 0 0 -2.2632 0.2972 -7.6057 H 0 0 0 0 0 0 -1.4592 -1.4636 -5.2316 H 0 0 0 0 0 0 -2.7659 -1.7607 -6.3480 H 0 0 0 0 0 0 -3.6161 -0.8024 -4.2140 H 0 0 0 0 0 0 -3.9776 0.2554 -5.5539 H 0 0 0 0 0 0 -3.1009 -1.9032 0.2137 H 0 0 0 0 0 0 0.7311 0.7535 -2.4247 H 0 0 0 0 0 0 -2.4277 0.9708 -4.2910 N 0 3 0 0 0 0 -1.6535 0.5587 -3.7776 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 52 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04001384 > 10_R_26_18_11_9 > 59.2782 > 7.84961e-05 > 1 > 10_R_26_18_11_9 > 10_R_26_18_11_9 > ZINC04001384-3319 $$$$ ZINC04001386 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.2000 2.2667 0.7295 C 0 0 0 0 0 0 0.0472 1.4952 0.3488 C 0 0 0 0 0 0 1.2680 2.1715 0.1564 C 0 0 0 0 0 0 2.4271 1.4552 -0.2010 C 0 0 0 0 0 0 2.3805 0.0489 -0.3600 C 0 0 0 0 0 0 1.1481 -0.6186 -0.1784 C 0 0 0 0 0 0 -0.0100 0.0980 0.1797 C 0 0 0 0 0 0 3.5797 -0.7428 -0.7505 C 0 0 0 0 0 0 3.5157 -1.8909 -1.1934 O 0 0 0 0 0 0 4.9577 -0.0861 -0.5703 C 0 0 0 0 0 0 6.1383 -1.0529 -0.3029 C 0 0 1 0 0 0 7.4081 -0.2988 0.0228 C 0 0 0 0 0 0 8.0976 0.6138 -0.7948 C 0 0 0 0 0 0 9.2808 1.1979 -0.2910 C 0 0 0 0 0 0 9.7562 0.8658 1.0005 C 0 0 0 0 0 0 9.0620 -0.0616 1.8089 C 0 0 0 0 0 0 7.8846 -0.6326 1.2855 C 0 0 0 0 0 0 7.0244 -1.5775 1.8597 N 0 0 0 0 0 0 6.0100 -1.8482 1.0194 C 0 0 0 0 0 0 5.1647 -2.7158 1.2252 O 0 0 0 0 0 0 7.3028 -2.3064 3.0927 C 0 0 0 0 0 0 7.7674 -4.5332 2.0971 C 0 0 0 0 0 0 8.5474 -5.8604 2.1764 C 0 0 0 0 0 0 8.0078 -6.8066 3.2628 C 0 0 0 0 0 0 8.3315 -6.3768 4.6998 C 0 0 0 0 0 0 7.9070 -4.9394 5.0428 C 0 0 0 0 0 0 8.7712 -3.8795 4.3314 C 0 0 0 0 0 0 6.3582 -1.9510 -1.3747 O 0 0 0 0 0 0 -1.2946 2.3204 1.8142 H 0 0 0 0 0 0 -1.1664 3.2833 0.3366 H 0 0 0 0 0 0 -2.0931 1.7844 0.3308 H 0 0 0 0 0 0 1.3161 3.2451 0.2733 H 0 0 0 0 0 0 3.3378 2.0118 -0.3637 H 0 0 0 0 0 0 1.0837 -1.6900 -0.3125 H 0 0 0 0 0 0 -0.9434 -0.4298 0.3175 H 0 0 0 0 0 0 5.1645 0.5171 -1.4538 H 0 0 0 0 0 0 4.8931 0.6031 0.2709 H 0 0 0 0 0 0 7.7364 0.8538 -1.7854 H 0 0 0 0 0 0 9.8287 1.9044 -0.8998 H 0 0 0 0 0 0 10.6616 1.3308 1.3661 H 0 0 0 0 0 0 9.4380 -0.2957 2.7937 H 0 0 0 0 0 0 7.6776 -1.5709 3.8054 H 0 0 0 0 0 0 6.3656 -2.6615 3.5282 H 0 0 0 0 0 0 6.7075 -4.7265 2.2764 H 0 0 0 0 0 0 7.8285 -4.1635 1.0718 H 0 0 0 0 0 0 9.6227 -5.7048 2.2741 H 0 0 0 0 0 0 8.4201 -6.3732 1.2207 H 0 0 0 0 0 0 8.4249 -7.8028 3.1019 H 0 0 0 0 0 0 6.9288 -6.9273 3.1480 H 0 0 0 0 0 0 9.3984 -6.5061 4.8909 H 0 0 0 0 0 0 7.8327 -7.0662 5.3841 H 0 0 0 0 0 0 8.0417 -4.8160 6.1192 H 0 0 0 0 0 0 6.8408 -4.7883 4.8665 H 0 0 0 0 0 0 9.7879 -4.2576 4.2111 H 0 0 0 0 0 0 8.8826 -3.0111 4.9830 H 0 0 0 0 0 0 5.5372 -2.4148 -1.5200 H 0 0 0 0 0 0 8.2575 -3.4476 2.9992 N 0 3 0 0 0 0 9.0677 -3.0655 2.5291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 57 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04001386 > 11_R_28_19_12_10 > 69.4724 > 7.14321e-05 > 1 > 11_R_28_19_12_10 > 11_R_28_19_12_10 > ZINC04001386-3320 $$$$ ZINC04001389 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.8848 1.0848 -1.0476 C 0 0 0 0 0 0 -0.7858 2.4576 -0.7530 C 0 0 0 0 0 0 0.4792 3.0676 -0.6405 C 0 0 0 0 0 0 1.6568 2.3040 -0.8200 C 0 0 0 0 0 0 1.5484 0.9269 -1.1156 C 0 0 0 0 0 0 0.2826 0.3197 -1.2284 C 0 0 0 0 0 0 3.0003 2.9114 -0.7253 C 0 0 0 0 0 0 3.2266 4.2315 -0.8903 C 0 0 0 0 0 0 4.5726 4.7928 -0.7745 C 0 0 0 0 0 0 4.8127 5.9529 -1.1193 O 0 0 0 0 0 0 5.6437 3.8769 -0.2939 C 0 0 0 0 0 0 5.2942 2.5103 -0.1663 C 0 0 0 0 0 0 4.0226 2.0465 -0.4093 O 0 0 0 0 0 0 6.2617 1.5663 0.2187 C 0 0 0 0 0 0 7.5816 1.9663 0.4763 C 0 0 0 0 0 0 7.9347 3.3236 0.3814 C 0 0 0 0 0 0 6.9718 4.3002 0.0262 C 0 0 0 0 0 0 7.3890 5.7787 0.0374 C 0 0 0 0 0 0 8.5012 5.5872 -2.1785 C 0 0 0 0 0 0 8.9148 6.2818 -3.4911 C 0 0 0 0 0 0 10.1339 7.2047 -3.3218 C 0 0 0 0 0 0 9.8431 8.5105 -2.5702 C 0 0 0 0 0 0 9.1840 8.3167 -1.1948 C 0 0 0 0 0 0 7.7226 7.8373 -1.2974 C 0 0 0 0 0 0 9.2258 3.6873 0.6254 O 0 0 0 0 0 0 -1.8560 0.6178 -1.1328 H 0 0 0 0 0 0 -1.6838 3.0418 -0.6100 H 0 0 0 0 0 0 0.5209 4.1188 -0.4003 H 0 0 0 0 0 0 2.4338 0.3249 -1.2613 H 0 0 0 0 0 0 0.2063 -0.7345 -1.4542 H 0 0 0 0 0 0 2.4296 4.9131 -1.1441 H 0 0 0 0 0 0 5.9875 0.5242 0.3075 H 0 0 0 0 0 0 8.3101 1.2176 0.7545 H 0 0 0 0 0 0 6.6395 6.3336 0.6034 H 0 0 0 0 0 0 8.3116 5.9286 0.5991 H 0 0 0 0 0 0 9.3938 5.3273 -1.6062 H 0 0 0 0 0 0 8.0262 4.6376 -2.4304 H 0 0 0 0 0 0 8.0794 6.8006 -3.9634 H 0 0 0 0 0 0 9.2038 5.5026 -4.1989 H 0 0 0 0 0 0 10.5237 7.4590 -4.3094 H 0 0 0 0 0 0 10.9425 6.6655 -2.8248 H 0 0 0 0 0 0 9.2251 9.1624 -3.1903 H 0 0 0 0 0 0 10.7845 9.0477 -2.4388 H 0 0 0 0 0 0 9.1832 9.2902 -0.7007 H 0 0 0 0 0 0 9.7839 7.6683 -0.5544 H 0 0 0 0 0 0 7.2572 8.2591 -2.1897 H 0 0 0 0 0 0 7.1466 8.2540 -0.4693 H 0 0 0 0 0 0 9.7653 2.9808 0.9603 H 0 0 0 0 0 0 7.5525 6.3576 -1.3228 N 0 3 0 0 0 0 6.6278 6.2310 -1.7236 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04001389 > 19.0532 > 7.90303e-05 > 1 > ZINC04001389-3321 $$$$ ZINC04001393 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -11.0124 -0.5305 3.3353 C 0 0 0 0 0 0 -10.9823 0.8581 3.1110 C 0 0 0 0 0 0 -9.7918 1.4783 2.6852 C 0 0 0 0 0 0 -8.6189 0.7184 2.4752 C 0 0 0 0 0 0 -8.6591 -0.6770 2.7108 C 0 0 0 0 0 0 -9.8499 -1.2976 3.1353 C 0 0 0 0 0 0 -7.3428 1.4405 2.0288 C 0 0 0 0 0 0 -6.3541 1.6673 3.1725 C 0 0 0 0 0 0 -5.7141 0.5831 3.8169 C 0 0 0 0 0 0 -4.7987 0.8141 4.8617 C 0 0 0 0 0 0 -4.5155 2.1303 5.2721 C 0 0 0 0 0 0 -5.1501 3.2151 4.6383 C 0 0 0 0 0 0 -6.0662 2.9845 3.5938 C 0 0 0 0 0 0 -6.6396 0.8653 0.7819 C 0 0 0 0 0 0 -6.8469 -0.2664 0.3405 O 0 0 0 0 0 0 -5.7300 1.7237 0.2707 O 0 0 0 0 0 0 -4.9279 1.3462 -0.8383 C 0 0 0 0 0 0 -3.4656 1.0704 -0.4039 C 0 0 1 0 0 0 -3.0972 1.9791 0.0761 H 0 0 0 0 0 0 -3.4108 -0.0633 0.6428 C 0 0 0 0 0 0 -1.9724 -0.3804 1.0522 C 0 0 0 0 0 0 -1.1360 -0.7300 -0.1803 C 0 0 0 0 0 0 -2.5401 0.7471 -1.6173 C 0 0 1 0 0 0 -2.9576 -0.1156 -2.1418 H 0 0 0 0 0 0 -2.4748 1.9340 -2.6136 C 0 0 0 0 0 0 -1.5242 1.6642 -3.7864 C 0 0 0 0 0 0 -0.1361 1.2893 -3.2639 C 0 0 0 0 0 0 -0.2315 0.0964 -2.3035 C 0 0 0 0 0 0 -11.9257 -1.0064 3.6627 H 0 0 0 0 0 0 -11.8736 1.4484 3.2695 H 0 0 0 0 0 0 -9.7868 2.5471 2.5270 H 0 0 0 0 0 0 -7.7819 -1.2874 2.5592 H 0 0 0 0 0 0 -9.8724 -2.3639 3.3079 H 0 0 0 0 0 0 -7.6696 2.4303 1.7105 H 0 0 0 0 0 0 -5.9260 -0.4330 3.5196 H 0 0 0 0 0 0 -4.3240 -0.0196 5.3591 H 0 0 0 0 0 0 -3.8230 2.3078 6.0828 H 0 0 0 0 0 0 -4.9428 4.2252 4.9623 H 0 0 0 0 0 0 -6.5520 3.8274 3.1231 H 0 0 0 0 0 0 -4.9663 2.1832 -1.5336 H 0 0 0 0 0 0 -5.3396 0.4892 -1.3741 H 0 0 0 0 0 0 -3.9676 0.2172 1.5376 H 0 0 0 0 0 0 -3.8968 -0.9598 0.2524 H 0 0 0 0 0 0 -1.9661 -1.2141 1.7572 H 0 0 0 0 0 0 -1.5382 0.4685 1.5836 H 0 0 0 0 0 0 -1.5129 -1.6462 -0.6401 H 0 0 0 0 0 0 -0.1102 -0.9354 0.1317 H 0 0 0 0 0 0 -3.4596 2.1466 -3.0305 H 0 0 0 0 0 0 -2.1643 2.8441 -2.0966 H 0 0 0 0 0 0 -1.9190 0.8603 -4.4107 H 0 0 0 0 0 0 -1.4591 2.5445 -4.4290 H 0 0 0 0 0 0 0.5198 1.0430 -4.1014 H 0 0 0 0 0 0 0.3201 2.1457 -2.7641 H 0 0 0 0 0 0 0.7655 -0.1341 -1.9232 H 0 0 0 0 0 0 -0.5709 -0.7896 -2.8445 H 0 0 0 0 0 0 -1.1550 0.3785 -1.1701 N 0 3 2 0 0 0 -0.7843 1.1897 -0.6952 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 56 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04001393 > 18_S_17_23_20_19 > 23_R_56_18_25_24 > 56_R_23_22_28_57 > 84.3824 > 6.67001e-05 > 1 > 18_S_17_23_20_19 > 23_R_56_18_25_24 > 56_R_23_22_28_57 > 18_S_17_23_20_19 > 23_R_56_18_25_24 > 56_R_23_22_28_57 > ZINC04001393-3322 $$$$ ZINC04001421 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.5714 2.6413 -2.0761 C 0 0 0 0 0 0 5.4824 2.1663 -1.0898 C 0 0 0 0 0 0 5.5603 3.0081 0.1962 C 0 0 0 0 0 0 4.0323 2.1515 -1.6748 C 0 0 1 0 0 0 3.3465 1.9010 -0.8693 H 0 0 0 0 0 0 3.6446 3.4615 -2.3190 C 0 0 0 0 0 0 3.9504 3.7797 -3.5725 N 0 0 0 0 0 0 3.3772 5.0196 -3.7475 N 0 0 0 0 0 0 2.7596 5.4098 -2.6717 N 0 0 0 0 0 0 2.9097 4.4319 -1.7476 N 0 0 0 0 0 0 2.2891 4.5651 -0.4368 C 0 0 0 0 0 0 1.3328 3.4156 -0.1630 C 0 0 0 0 0 0 1.5181 2.5868 0.9652 C 0 0 0 0 0 0 0.6556 1.4965 1.1890 C 0 0 0 0 0 0 -0.4009 1.2371 0.2951 C 0 0 0 0 0 0 -0.6037 2.0753 -0.8176 C 0 0 0 0 0 0 0.2580 3.1654 -1.0440 C 0 0 0 0 0 0 2.3411 0.9336 -3.0574 C 0 0 0 0 0 0 2.1575 0.3004 -4.4407 C 0 0 0 0 0 0 3.0522 -0.9073 -4.6304 C 0 0 0 0 0 0 2.7663 -1.8305 -5.6570 C 0 0 0 0 0 0 3.6039 -2.9427 -5.8599 C 0 0 0 0 0 0 4.7310 -3.1342 -5.0400 C 0 0 0 0 0 0 5.0216 -2.2142 -4.0152 C 0 0 0 0 0 0 4.1862 -1.0964 -3.8038 C 0 0 0 0 0 0 4.5157 -0.1255 -2.6774 C 0 0 0 0 0 0 6.4701 3.7014 -2.3163 H 0 0 0 0 0 0 7.5668 2.5133 -1.6470 H 0 0 0 0 0 0 6.5597 2.0950 -3.0188 H 0 0 0 0 0 0 5.7411 1.1590 -0.7635 H 0 0 0 0 0 0 4.8297 2.6854 0.9392 H 0 0 0 0 0 0 6.5443 2.9204 0.6607 H 0 0 0 0 0 0 5.3978 4.0688 -0.0001 H 0 0 0 0 0 0 1.7364 5.5057 -0.3902 H 0 0 0 0 0 0 3.0691 4.6218 0.3221 H 0 0 0 0 0 0 2.3124 2.7828 1.6725 H 0 0 0 0 0 0 0.7884 0.8682 2.0595 H 0 0 0 0 0 0 -1.0750 0.4116 0.4800 H 0 0 0 0 0 0 -1.4358 1.8931 -1.4842 H 0 0 0 0 0 0 0.0816 3.8140 -1.8927 H 0 0 0 0 0 0 1.9232 0.2839 -2.2853 H 0 0 0 0 0 0 1.7560 1.8528 -3.0325 H 0 0 0 0 0 0 1.1150 0.0084 -4.5811 H 0 0 0 0 0 0 2.3847 1.0247 -5.2254 H 0 0 0 0 0 0 1.9075 -1.6931 -6.3002 H 0 0 0 0 0 0 3.3835 -3.6498 -6.6480 H 0 0 0 0 0 0 5.3720 -3.9905 -5.2003 H 0 0 0 0 0 0 5.8910 -2.3827 -3.3945 H 0 0 0 0 0 0 5.5937 0.0317 -2.7021 H 0 0 0 0 0 0 4.2776 -0.6107 -1.7290 H 0 0 0 0 0 0 3.7885 1.1698 -2.7837 N 0 3 2 0 0 0 4.1486 1.6448 -3.6056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 51 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04001421 > 4_S_51_6_2_5 > 51_R_4_26_18_52 > 29.7847 > 9.2011e-05 > 1 > 4_S_51_6_2_5 > 51_R_4_26_18_52 > 4_S_51_6_2_5 > 51_R_4_26_18_52 > ZINC04001421-3323 $$$$ ZINC04001423 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.2270 8.0510 -4.0505 C 0 0 0 0 0 0 -0.8514 7.4387 -3.7208 C 0 0 0 0 0 0 -0.5433 7.1146 -2.2203 C 0 0 0 0 0 0 -1.6356 6.1542 -1.6949 C 0 0 0 0 0 0 -0.5569 8.4262 -1.4061 C 0 0 0 0 0 0 0.8035 6.5008 -2.0937 N 0 0 0 0 0 0 1.4524 5.8435 -1.1043 C 0 0 0 0 0 0 2.7057 5.5630 -1.4580 N 0 0 0 0 0 0 2.8312 6.1095 -2.7069 N 0 0 0 0 0 0 1.7292 6.6860 -3.0744 N 0 0 0 0 0 0 0.9067 5.4896 0.2601 C 0 0 1 0 0 0 0.2305 6.2738 0.5971 H 0 0 0 0 0 0 0.1699 4.1749 0.2677 C 0 0 0 0 0 0 -0.9254 3.8379 1.0276 C 0 0 0 0 0 0 -1.3773 2.5049 0.8036 C 0 0 0 0 0 0 -0.6211 1.8376 -0.1219 C 0 0 0 0 0 0 0.6611 2.8334 -0.7445 S 0 0 0 0 0 0 2.2161 4.5443 2.2392 C 0 0 0 0 0 0 3.6601 4.4312 2.7456 C 0 0 0 0 0 0 4.2962 5.7845 2.9931 C 0 0 0 0 0 0 5.4582 5.8703 3.7873 C 0 0 0 0 0 0 6.0823 7.1142 3.9944 C 0 0 0 0 0 0 5.5505 8.2757 3.4050 C 0 0 0 0 0 0 4.3915 8.1952 2.6104 C 0 0 0 0 0 0 3.7577 6.9518 2.4006 C 0 0 0 0 0 0 2.4912 6.8970 1.5603 C 0 0 0 0 0 0 -2.2745 8.3082 -5.1095 H 0 0 0 0 0 0 -3.0490 7.3601 -3.8673 H 0 0 0 0 0 0 -2.4183 8.9696 -3.4971 H 0 0 0 0 0 0 -0.1059 8.1371 -4.1060 H 0 0 0 0 0 0 -0.7364 6.5321 -4.3182 H 0 0 0 0 0 0 -1.6056 6.0186 -0.6192 H 0 0 0 0 0 0 -2.6386 6.5322 -1.8867 H 0 0 0 0 0 0 -1.5678 5.1733 -2.1688 H 0 0 0 0 0 0 0.1489 9.1493 -1.8190 H 0 0 0 0 0 0 -1.5403 8.8965 -1.4144 H 0 0 0 0 0 0 -0.2936 8.2765 -0.3612 H 0 0 0 0 0 0 -1.4282 4.4883 1.7307 H 0 0 0 0 0 0 -2.2324 2.0856 1.3182 H 0 0 0 0 0 0 -0.7454 0.8229 -0.4840 H 0 0 0 0 0 0 1.5526 4.8617 3.0456 H 0 0 0 0 0 0 1.9069 3.5399 1.9501 H 0 0 0 0 0 0 4.2756 3.8962 2.0198 H 0 0 0 0 0 0 3.6866 3.8423 3.6645 H 0 0 0 0 0 0 5.8859 4.9850 4.2383 H 0 0 0 0 0 0 6.9746 7.1779 4.6023 H 0 0 0 0 0 0 6.0355 9.2291 3.5647 H 0 0 0 0 0 0 3.9977 9.1008 2.1698 H 0 0 0 0 0 0 2.6233 7.5503 0.6955 H 0 0 0 0 0 0 1.6798 7.3169 2.1574 H 0 0 0 0 0 0 2.1369 5.5206 1.1169 N 0 3 2 0 0 0 2.8631 5.2580 0.4544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 51 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04001423 > 11_S_51_13_7_12 > 51_R_11_26_18_52 > 29.8248 > 7.23725e-05 > 1 > 11_S_51_13_7_12 > 51_R_11_26_18_52 > 11_S_51_13_7_12 > 51_R_11_26_18_52 > ZINC04001423-3324 $$$$ ZINC04001425 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 3.3461 1.3350 -2.2362 C 0 0 0 0 0 0 3.2820 0.2827 -1.1137 C 0 0 0 0 0 0 4.6970 -0.2735 -0.8554 C 0 0 0 0 0 0 2.6008 0.7965 0.1928 C 0 0 1 0 0 0 3.2213 1.5968 0.5859 H 0 0 0 0 0 0 1.1994 1.3321 -0.0158 C 0 0 0 0 0 0 0.1840 0.5475 -0.3514 N 0 0 0 0 0 0 -0.8989 1.3839 -0.3874 N 0 0 0 0 0 0 -0.5547 2.5991 -0.0991 N 0 0 0 0 0 0 0.7875 2.6174 0.1209 N 0 0 0 0 0 0 1.4522 3.8985 0.4749 C 0 0 0 0 0 0 0.4666 5.0928 0.3740 C 0 0 0 0 0 0 1.9679 3.8621 1.9274 C 0 0 0 0 0 0 2.6142 4.2080 -0.4894 C 0 0 0 0 0 0 1.9430 -1.5860 0.9362 C 0 0 0 0 0 0 2.2670 -2.6160 2.0306 C 0 0 0 0 0 0 1.7440 -2.1583 3.4071 C 0 0 0 0 0 0 2.2984 -0.7580 3.7198 C 0 0 0 0 0 0 1.9972 0.2402 2.5872 C 0 0 0 0 0 0 2.0631 -3.1606 4.5373 C 0 0 0 0 0 0 1.5479 -4.5589 4.2513 C 0 0 0 0 0 0 0.1644 -4.8288 4.3184 C 0 0 0 0 0 0 -0.3183 -6.1224 4.0413 C 0 0 0 0 0 0 0.5794 -7.1513 3.6984 C 0 0 0 0 0 0 1.9609 -6.8874 3.6354 C 0 0 0 0 0 0 2.4454 -5.5943 3.9120 C 0 0 0 0 0 0 4.0292 2.1502 -2.0007 H 0 0 0 0 0 0 3.7062 0.8865 -3.1638 H 0 0 0 0 0 0 2.3671 1.7607 -2.4618 H 0 0 0 0 0 0 2.6725 -0.5183 -1.5330 H 0 0 0 0 0 0 4.6987 -1.1258 -0.1761 H 0 0 0 0 0 0 5.1501 -0.6218 -1.7858 H 0 0 0 0 0 0 5.3617 0.4881 -0.4445 H 0 0 0 0 0 0 -0.3737 4.9891 1.0627 H 0 0 0 0 0 0 0.9503 6.0411 0.6118 H 0 0 0 0 0 0 0.0543 5.1925 -0.6318 H 0 0 0 0 0 0 2.8399 3.2263 2.0523 H 0 0 0 0 0 0 2.2763 4.8568 2.2545 H 0 0 0 0 0 0 1.1902 3.5303 2.6174 H 0 0 0 0 0 0 2.2951 4.1381 -1.5307 H 0 0 0 0 0 0 2.9850 5.2238 -0.3422 H 0 0 0 0 0 0 3.4725 3.5575 -0.3487 H 0 0 0 0 0 0 0.8594 -1.5385 0.8302 H 0 0 0 0 0 0 2.3305 -1.9728 -0.0044 H 0 0 0 0 0 0 3.3417 -2.7997 2.0770 H 0 0 0 0 0 0 1.8126 -3.5704 1.7561 H 0 0 0 0 0 0 0.6563 -2.0831 3.3406 H 0 0 0 0 0 0 3.3747 -0.8141 3.8930 H 0 0 0 0 0 0 1.8639 -0.3914 4.6522 H 0 0 0 0 0 0 2.4540 1.1929 2.8476 H 0 0 0 0 0 0 0.9197 0.4098 2.5246 H 0 0 0 0 0 0 3.1389 -3.2068 4.7139 H 0 0 0 0 0 0 1.6210 -2.8226 5.4763 H 0 0 0 0 0 0 -0.5348 -4.0498 4.5866 H 0 0 0 0 0 0 -1.3778 -6.3291 4.0970 H 0 0 0 0 0 0 0.2085 -8.1453 3.4913 H 0 0 0 0 0 0 2.6485 -7.6815 3.3806 H 0 0 0 0 0 0 3.5087 -5.4090 3.8653 H 0 0 0 0 0 0 2.5237 -0.2498 1.2808 N 0 3 0 0 0 0 3.4958 -0.4571 1.4539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 59 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 59 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC04001425 > 4_S_59_6_2_5 > 64.5095 > 7.99217e-05 > 1 > 4_S_59_6_2_5 > 4_S_59_6_2_5 > ZINC04001425-3325 $$$$ ZINC04001428 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.5190 0.0603 -1.3991 C 0 0 0 0 0 0 6.4325 1.1667 -2.4686 C 0 0 0 0 0 0 7.4770 0.8526 -3.5695 C 0 0 0 0 0 0 6.8321 2.5268 -1.8583 C 0 0 0 0 0 0 5.0632 1.1977 -3.0296 N 0 0 0 0 0 0 3.8726 1.6449 -2.5728 C 0 0 0 0 0 0 2.8933 1.3560 -3.4291 N 0 0 0 0 0 0 3.5224 0.6708 -4.4358 N 0 0 0 0 0 0 4.7918 0.5497 -4.1945 N 0 0 0 0 0 0 3.6202 2.3384 -1.2547 C 0 0 1 0 0 0 4.2759 1.9171 -0.4935 H 0 0 0 0 0 0 3.8471 3.8269 -1.3216 C 0 0 0 0 0 0 4.3050 4.6453 -0.3161 C 0 0 0 0 0 0 4.4026 6.0132 -0.7041 C 0 0 0 0 0 0 4.0170 6.2251 -2.0004 C 0 0 0 0 0 0 3.5305 4.7475 -2.7770 S 0 0 0 0 0 0 1.3286 2.9630 -0.3241 C 0 0 0 0 0 0 -0.1319 2.4817 -0.2401 C 0 0 0 0 0 0 -0.2532 1.1351 0.4919 C 0 0 0 0 0 0 0.6748 0.1106 -0.1881 C 0 0 0 0 0 0 2.1222 0.6210 -0.2525 C 0 0 0 0 0 0 -1.7191 0.6576 0.5629 C 0 0 0 0 0 0 -1.8755 -0.6432 1.3283 C 0 0 0 0 0 0 -2.0999 -1.8536 0.6376 C 0 0 0 0 0 0 -2.2333 -3.0604 1.3511 C 0 0 0 0 0 0 -2.1457 -3.0622 2.7563 C 0 0 0 0 0 0 -1.9274 -1.8560 3.4490 C 0 0 0 0 0 0 -1.7933 -0.6483 2.7370 C 0 0 0 0 0 0 6.2683 -0.9142 -1.8225 H 0 0 0 0 0 0 7.5301 -0.0183 -0.9959 H 0 0 0 0 0 0 5.8509 0.2332 -0.5575 H 0 0 0 0 0 0 7.4358 1.5819 -4.3804 H 0 0 0 0 0 0 8.4948 0.8633 -3.1776 H 0 0 0 0 0 0 7.3268 -0.1341 -4.0111 H 0 0 0 0 0 0 6.3449 2.7307 -0.9088 H 0 0 0 0 0 0 7.9025 2.5621 -1.6486 H 0 0 0 0 0 0 6.6186 3.3513 -2.5412 H 0 0 0 0 0 0 4.5803 4.3246 0.6795 H 0 0 0 0 0 0 4.7512 6.7859 -0.0310 H 0 0 0 0 0 0 3.9986 7.1595 -2.5505 H 0 0 0 0 0 0 1.3308 3.8875 -0.9032 H 0 0 0 0 0 0 1.7015 3.2103 0.6715 H 0 0 0 0 0 0 -0.5506 2.3959 -1.2450 H 0 0 0 0 0 0 -0.7340 3.2360 0.2704 H 0 0 0 0 0 0 0.0912 1.2769 1.5183 H 0 0 0 0 0 0 0.6579 -0.8346 0.3581 H 0 0 0 0 0 0 0.3106 -0.1173 -1.1919 H 0 0 0 0 0 0 2.5256 0.7142 0.7577 H 0 0 0 0 0 0 2.7330 -0.1245 -0.7657 H 0 0 0 0 0 0 -2.3386 1.4125 1.0503 H 0 0 0 0 0 0 -2.1314 0.5365 -0.4403 H 0 0 0 0 0 0 -2.1756 -1.8666 -0.4403 H 0 0 0 0 0 0 -2.4104 -3.9861 0.8219 H 0 0 0 0 0 0 -2.2552 -3.9880 3.3035 H 0 0 0 0 0 0 -1.8710 -1.8585 4.5284 H 0 0 0 0 0 0 -1.6347 0.2718 3.2806 H 0 0 0 0 0 0 2.2085 1.9337 -0.9516 N 0 3 0 0 0 0 1.8473 1.7758 -1.8906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 57 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04001428 > 10_S_57_12_6_11 > 43.6768 > 4.25195e-05 > 1 > 10_S_57_12_6_11 > 10_S_57_12_6_11 > ZINC04001428-3326 $$$$ ZINC04001432 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 5.8389 -7.3321 -3.1217 C 0 0 0 0 0 0 5.6782 -5.9151 -3.7074 C 0 0 0 0 0 0 5.0039 -4.8268 -2.8043 C 0 0 0 0 0 0 5.8153 -4.7203 -1.4911 C 0 0 0 0 0 0 3.5534 -5.2591 -2.5001 C 0 0 0 0 0 0 4.9675 -3.5196 -3.5138 N 0 0 0 0 0 0 4.7119 -2.2419 -3.1383 C 0 0 0 0 0 0 4.7469 -1.4296 -4.1913 N 0 0 0 0 0 0 4.9890 -2.2544 -5.2549 N 0 0 0 0 0 0 5.0937 -3.4860 -4.8688 N 0 0 0 0 0 0 4.4087 -1.7740 -1.7257 C 0 0 1 0 0 0 3.8615 -2.5675 -1.2243 H 0 0 0 0 0 0 5.6255 -1.4662 -0.8550 C 0 0 0 0 0 0 6.8861 -1.1511 -1.4167 C 0 0 0 0 0 0 7.9791 -0.8503 -0.5835 C 0 0 0 0 0 0 7.8287 -0.8661 0.8165 C 0 0 0 0 0 0 6.5792 -1.1853 1.3819 C 0 0 0 0 0 0 5.4838 -1.4861 0.5514 C 0 0 0 0 0 0 9.0088 -0.5416 1.7105 C 0 0 0 0 0 0 2.1242 -0.8582 -2.3364 C 0 0 0 0 0 0 1.2463 -1.6662 -1.3663 C 0 0 0 0 0 0 4.0771 0.6885 -2.3006 C 0 0 0 0 0 0 3.7521 1.7940 -1.3179 C 0 0 0 0 0 0 4.5750 1.9924 -0.1873 C 0 0 0 0 0 0 4.2605 2.9973 0.7469 C 0 0 0 0 0 0 3.1270 3.8092 0.5540 C 0 0 0 0 0 0 2.3105 3.6216 -0.5771 C 0 0 0 0 0 0 2.6218 2.6173 -1.5136 C 0 0 0 0 0 0 6.5389 -7.3649 -2.2877 H 0 0 0 0 0 0 4.8917 -7.7589 -2.7942 H 0 0 0 0 0 0 6.2383 -8.0045 -3.8820 H 0 0 0 0 0 0 5.1077 -6.0299 -4.6312 H 0 0 0 0 0 0 6.6662 -5.5683 -4.0164 H 0 0 0 0 0 0 5.3312 -4.1201 -0.7282 H 0 0 0 0 0 0 5.9495 -5.6905 -1.0154 H 0 0 0 0 0 0 6.8119 -4.3124 -1.6686 H 0 0 0 0 0 0 2.9927 -5.4213 -3.4224 H 0 0 0 0 0 0 3.5195 -6.1907 -1.9351 H 0 0 0 0 0 0 3.0070 -4.5243 -1.9146 H 0 0 0 0 0 0 7.0422 -1.1289 -2.4875 H 0 0 0 0 0 0 8.9384 -0.6088 -1.0223 H 0 0 0 0 0 0 6.4623 -1.2033 2.4575 H 0 0 0 0 0 0 4.5402 -1.7345 1.0173 H 0 0 0 0 0 0 9.9465 -0.8529 1.2483 H 0 0 0 0 0 0 9.0601 0.5316 1.8965 H 0 0 0 0 0 0 8.9267 -1.0515 2.6710 H 0 0 0 0 0 0 1.6136 0.0899 -2.5125 H 0 0 0 0 0 0 2.1671 -1.3477 -3.3108 H 0 0 0 0 0 0 1.6045 -2.6836 -1.2133 H 0 0 0 0 0 0 1.1668 -1.1815 -0.3918 H 0 0 0 0 0 0 0.2317 -1.7516 -1.7602 H 0 0 0 0 0 0 3.6971 0.9397 -3.2932 H 0 0 0 0 0 0 5.1605 0.6447 -2.4087 H 0 0 0 0 0 0 5.4603 1.3913 -0.0263 H 0 0 0 0 0 0 4.8937 3.1560 1.6094 H 0 0 0 0 0 0 2.8909 4.5865 1.2682 H 0 0 0 0 0 0 1.4494 4.2588 -0.7277 H 0 0 0 0 0 0 1.9882 2.5012 -2.3820 H 0 0 0 0 0 0 3.4894 -0.5864 -1.7985 N 0 3 2 0 0 0 3.3462 -0.3478 -0.8281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 59 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 59 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 59 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC04001432 > 11_R_59_7_13_12 > 59_R_11_22_20_60 > 36.6797 > 5.28034e-05 > 1 > 11_R_59_7_13_12 > 59_R_11_22_20_60 > 11_R_59_7_13_12 > 59_R_11_22_20_60 > ZINC04001432-3327 $$$$ ZINC04001434 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.9276 -0.7414 -3.2198 C 0 0 0 0 0 0 5.5905 0.4831 -2.5660 C 0 0 0 0 0 0 5.0715 2.8778 -2.0606 C 0 0 0 0 0 0 5.3069 3.3836 -3.4721 C 0 0 0 0 0 0 6.6217 3.5630 -3.9563 C 0 0 0 0 0 0 6.8341 4.0160 -5.2724 C 0 0 0 0 0 0 5.7361 4.2967 -6.1071 C 0 0 0 0 0 0 4.4244 4.1310 -5.6247 C 0 0 0 0 0 0 4.2081 3.6783 -4.3093 C 0 0 0 0 0 0 3.9094 1.0288 -0.7964 C 0 0 1 0 0 0 3.9920 -0.0524 -0.6808 H 0 0 0 0 0 0 4.4799 1.6662 0.4724 C 0 0 0 0 0 0 3.9462 2.8641 1.0070 C 0 0 0 0 0 0 4.4936 3.4271 2.1743 C 0 0 0 0 0 0 5.5757 2.8008 2.8219 C 0 0 0 0 0 0 6.1105 1.6089 2.2961 C 0 0 0 0 0 0 5.5648 1.0433 1.1287 C 0 0 0 0 0 0 6.1619 3.4079 4.0810 C 0 0 0 0 0 0 2.4501 1.2991 -1.0632 C 0 0 0 0 0 0 1.9768 1.8831 -2.1604 N 0 0 0 0 0 0 0.6150 1.9040 -1.9630 N 0 0 0 0 0 0 0.2959 1.3568 -0.8277 N 0 0 0 0 0 0 1.4478 0.9507 -0.2384 N 0 0 0 0 0 0 1.4359 0.2840 1.0626 C 0 0 0 0 0 0 0.5334 -0.9536 1.1217 C 0 0 0 0 0 0 0.3037 -1.1866 2.6192 C 0 0 0 0 0 0 0.5041 0.1761 3.3039 C 0 0 0 0 0 0 0.9056 1.1632 2.2003 C 0 0 0 0 0 0 5.6867 -1.4091 -3.6312 H 0 0 0 0 0 0 4.3341 -1.3323 -2.5222 H 0 0 0 0 0 0 4.2802 -0.4506 -4.0491 H 0 0 0 0 0 0 6.2291 0.9372 -3.3236 H 0 0 0 0 0 0 6.2622 0.1773 -1.7621 H 0 0 0 0 0 0 4.3233 3.5367 -1.6175 H 0 0 0 0 0 0 5.9786 2.9822 -1.4619 H 0 0 0 0 0 0 7.4797 3.3626 -3.3296 H 0 0 0 0 0 0 7.8397 4.1572 -5.6446 H 0 0 0 0 0 0 5.9001 4.6505 -7.1160 H 0 0 0 0 0 0 3.5839 4.3609 -6.2657 H 0 0 0 0 0 0 3.1899 3.5738 -3.9591 H 0 0 0 0 0 0 3.1104 3.3709 0.5424 H 0 0 0 0 0 0 4.0781 4.3416 2.5770 H 0 0 0 0 0 0 6.9397 1.1237 2.7941 H 0 0 0 0 0 0 5.9907 0.1221 0.7563 H 0 0 0 0 0 0 6.9531 4.1146 3.8289 H 0 0 0 0 0 0 5.3990 3.9391 4.6515 H 0 0 0 0 0 0 6.5846 2.6385 4.7282 H 0 0 0 0 0 0 2.4491 -0.0278 1.3156 H 0 0 0 0 0 0 -0.4284 -0.7542 0.6451 H 0 0 0 0 0 0 0.9682 -1.8226 0.6268 H 0 0 0 0 0 0 1.0288 -1.9041 3.0067 H 0 0 0 0 0 0 -0.6885 -1.5981 2.8123 H 0 0 0 0 0 0 1.2904 0.1022 4.0568 H 0 0 0 0 0 0 -0.4003 0.5069 3.8174 H 0 0 0 0 0 0 1.6354 1.8953 2.5475 H 0 0 0 0 0 0 0.0201 1.7137 1.8766 H 0 0 0 0 0 0 4.5938 1.4655 -2.0563 N 0 3 2 0 0 0 3.8298 1.4889 -2.7261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 57 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 10 57 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04001434 > 10_S_57_19_12_11 > 57_R_10_3_2_58 > 42.3794 > 4.97322e-05 > 1 > 10_S_57_19_12_11 > 57_R_10_3_2_58 > 10_S_57_19_12_11 > 57_R_10_3_2_58 > ZINC04001434-3328 $$$$ ZINC04001436 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.8743 0.9066 1.0290 C 0 0 0 0 0 0 3.7612 0.8674 -0.5053 C 0 0 0 0 0 0 3.2247 -1.5803 -0.8203 C 0 0 0 0 0 0 1.8067 -1.2796 -1.2658 C 0 0 0 0 0 0 1.4777 -1.3194 -2.6387 C 0 0 0 0 0 0 0.1681 -1.0182 -3.0586 C 0 0 0 0 0 0 -0.8164 -0.6803 -2.1110 C 0 0 0 0 0 0 -0.4941 -0.6478 -0.7411 C 0 0 0 0 0 0 0.8145 -0.9483 -0.3171 C 0 0 0 0 0 0 5.6086 -0.7415 -1.0819 C 0 0 1 0 0 0 6.1563 0.1417 -0.7492 H 0 0 0 0 0 0 6.0071 -1.9068 -0.2093 C 0 0 0 0 0 0 6.3640 -1.8682 1.1175 C 0 0 0 0 0 0 6.6996 -3.1470 1.6497 C 0 0 0 0 0 0 6.6027 -4.1495 0.7230 C 0 0 0 0 0 0 6.1051 -3.5443 -0.8280 S 0 0 0 0 0 0 5.9409 -0.9120 -2.5436 C 0 0 0 0 0 0 5.0430 -0.9179 -3.5264 N 0 0 0 0 0 0 5.8012 -1.0610 -4.6662 N 0 0 0 0 0 0 7.0689 -1.1232 -4.3837 N 0 0 0 0 0 0 7.1856 -1.0337 -3.0357 N 0 0 0 0 0 0 8.4978 -1.0489 -2.3942 C 0 0 0 0 0 0 9.3183 0.2048 -2.7618 C 0 0 0 0 0 0 10.6902 0.1971 -2.0661 C 0 0 0 0 0 0 11.4704 -1.0880 -2.3879 C 0 0 0 0 0 0 10.6561 -2.3434 -2.0355 C 0 0 0 0 0 0 9.2868 -2.3310 -2.7347 C 0 0 0 0 0 0 3.2407 0.1614 1.5106 H 0 0 0 0 0 0 4.8971 0.7579 1.3729 H 0 0 0 0 0 0 3.5547 1.8801 1.4052 H 0 0 0 0 0 0 4.3853 1.6529 -0.9352 H 0 0 0 0 0 0 2.7440 1.1312 -0.7994 H 0 0 0 0 0 0 3.2447 -1.8459 0.2379 H 0 0 0 0 0 0 3.5418 -2.4663 -1.3715 H 0 0 0 0 0 0 2.2147 -1.5860 -3.3848 H 0 0 0 0 0 0 -0.0874 -1.0522 -4.1092 H 0 0 0 0 0 0 -1.8233 -0.4549 -2.4353 H 0 0 0 0 0 0 -1.2578 -0.3980 -0.0171 H 0 0 0 0 0 0 1.0385 -0.9251 0.7403 H 0 0 0 0 0 0 6.4087 -0.9814 1.7344 H 0 0 0 0 0 0 7.0030 -3.2875 2.6793 H 0 0 0 0 0 0 6.8052 -5.2068 0.8559 H 0 0 0 0 0 0 8.3469 -1.0380 -1.3156 H 0 0 0 0 0 0 9.4661 0.2485 -3.8428 H 0 0 0 0 0 0 8.7751 1.1108 -2.4919 H 0 0 0 0 0 0 10.5618 0.2861 -0.9865 H 0 0 0 0 0 0 11.2704 1.0670 -2.3779 H 0 0 0 0 0 0 12.4181 -1.0945 -1.8470 H 0 0 0 0 0 0 11.7269 -1.1046 -3.4486 H 0 0 0 0 0 0 10.5212 -2.4038 -0.9547 H 0 0 0 0 0 0 11.2123 -3.2366 -2.3243 H 0 0 0 0 0 0 8.7197 -3.2162 -2.4450 H 0 0 0 0 0 0 9.4365 -2.4053 -3.8135 H 0 0 0 0 0 0 4.1416 -0.4420 -1.1081 N 0 3 2 0 0 0 4.0068 -0.3167 -2.1105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 54 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 10 54 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04001436 > 10_R_54_12_17_11 > 54_R_10_3_2_55 > 28.2924 > 0.000101947 > 1 > 10_R_54_12_17_11 > 54_R_10_3_2_55 > 10_R_54_12_17_11 > 54_R_10_3_2_55 > ZINC04001436-3329 $$$$ ZINC04001438 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.8736 0.4609 -0.7027 C 0 0 0 0 0 0 -2.4434 1.8827 -0.2906 C 0 0 0 0 0 0 -3.6356 2.8365 -0.5524 C 0 0 0 0 0 0 -1.2779 2.3705 -1.1798 C 0 0 0 0 0 0 -2.0602 1.8873 1.1373 N 0 0 0 0 0 0 -0.9899 1.4167 1.8098 C 0 0 0 0 0 0 -1.1155 1.6164 3.1189 N 0 0 0 0 0 0 -2.3521 2.1981 3.2446 N 0 0 0 0 0 0 -2.9224 2.3399 2.0860 N 0 0 0 0 0 0 0.2048 0.7397 1.2037 C 0 0 0 0 0 0 0.1143 -1.3949 2.4692 C 0 0 0 0 0 0 0.2858 -2.0143 3.8676 C 0 0 0 0 0 0 -0.4479 -3.3342 3.9649 C 0 0 0 0 0 0 -1.7808 -3.3700 4.4280 C 0 0 0 0 0 0 -2.4689 -4.5961 4.5027 C 0 0 0 0 0 0 -1.8290 -5.7889 4.1157 C 0 0 0 0 0 0 -0.4990 -5.7567 3.6554 C 0 0 0 0 0 0 0.1919 -4.5321 3.5795 C 0 0 0 0 0 0 2.2496 -0.0599 2.3831 C 0 0 0 0 0 0 2.8822 -0.7750 1.1989 C 0 0 0 0 0 0 3.1580 -2.1590 1.2699 C 0 0 0 0 0 0 3.7288 -2.8254 0.1691 C 0 0 0 0 0 0 4.0382 -2.1118 -1.0036 C 0 0 0 0 0 0 3.7861 -0.7291 -1.0730 C 0 0 0 0 0 0 3.2140 -0.0600 0.0258 C 0 0 0 0 0 0 -3.7091 0.1124 -0.0928 H 0 0 0 0 0 0 -3.2064 0.4364 -1.7417 H 0 0 0 0 0 0 -2.0733 -0.2703 -0.6075 H 0 0 0 0 0 0 -3.4076 3.8590 -0.2468 H 0 0 0 0 0 0 -3.9033 2.8684 -1.6094 H 0 0 0 0 0 0 -4.5335 2.5284 -0.0137 H 0 0 0 0 0 0 -0.4455 1.6728 -1.2296 H 0 0 0 0 0 0 -1.6093 2.5103 -2.2103 H 0 0 0 0 0 0 -0.8959 3.3345 -0.8395 H 0 0 0 0 0 0 -0.0610 0.1052 0.3590 H 0 0 0 0 0 0 0.8931 1.5143 0.8642 H 0 0 0 0 0 0 -0.9583 -1.2917 2.2916 H 0 0 0 0 0 0 0.4706 -2.0797 1.6987 H 0 0 0 0 0 0 1.3340 -2.1960 4.1054 H 0 0 0 0 0 0 -0.0962 -1.3415 4.6379 H 0 0 0 0 0 0 -2.2876 -2.4655 4.7345 H 0 0 0 0 0 0 -3.4882 -4.6256 4.8621 H 0 0 0 0 0 0 -2.3574 -6.7302 4.1780 H 0 0 0 0 0 0 -0.0098 -6.6762 3.3654 H 0 0 0 0 0 0 1.2137 -4.5294 3.2282 H 0 0 0 0 0 0 2.6131 0.9691 2.4150 H 0 0 0 0 0 0 2.6028 -0.5119 3.3104 H 0 0 0 0 0 0 2.9424 -2.7265 2.1645 H 0 0 0 0 0 0 3.9410 -3.8848 0.2230 H 0 0 0 0 0 0 4.4849 -2.6236 -1.8455 H 0 0 0 0 0 0 4.0464 -0.1832 -1.9700 H 0 0 0 0 0 0 3.0534 1.0062 -0.0470 H 0 0 0 0 0 0 0.7619 -0.0594 2.3307 N 0 3 1 0 0 0 0.4387 0.4767 3.1337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04001438 > 53_S_10_19_11_54 > 23.8408 > 6.34984e-05 > 1 > 53_S_10_19_11_54 > 53_S_10_19_11_54 > ZINC04001438-3330 $$$$ ZINC04001439 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.9197 -7.2720 -5.1750 C 0 0 0 0 0 0 3.2613 -7.0800 -3.8229 C 0 0 0 0 0 0 2.2929 -6.6233 -2.9085 C 0 0 0 0 0 0 0.9775 -6.3571 -3.3457 C 0 0 0 0 0 0 0.6372 -6.5526 -4.7017 C 0 0 0 0 0 0 1.6080 -7.0094 -5.6137 C 0 0 0 0 0 0 -0.0586 -5.8489 -2.3669 C 0 0 0 0 0 0 -0.0885 -4.3102 -2.3525 C 0 0 0 0 0 0 -2.4860 -3.9857 -1.6497 C 0 0 0 0 0 0 -2.9617 -3.2715 -2.9057 C 0 0 0 0 0 0 -3.4914 -1.9636 -2.8273 C 0 0 0 0 0 0 -3.9176 -1.3014 -3.9945 C 0 0 0 0 0 0 -3.8259 -1.9436 -5.2433 C 0 0 0 0 0 0 -3.3181 -3.2534 -5.3252 C 0 0 0 0 0 0 -2.8926 -3.9187 -4.1598 C 0 0 0 0 0 0 -0.7381 -2.3358 -0.9937 C 0 0 0 0 0 0 0.2863 -2.4804 0.0903 C 0 0 0 0 0 0 0.3949 -3.5516 0.8689 N 0 0 0 0 0 0 1.4866 -3.2677 1.6595 N 0 0 0 0 0 0 1.9904 -2.1037 1.3682 N 0 0 0 0 0 0 1.2236 -1.5681 0.3867 N 0 0 0 0 0 0 1.5362 -0.2699 -0.2039 C 0 0 0 0 0 0 1.9195 0.7859 0.8570 C 0 0 0 0 0 0 2.2261 2.1445 0.2050 C 0 0 0 0 0 0 3.3276 2.0124 -0.8591 C 0 0 0 0 0 0 2.9648 0.9561 -1.9153 C 0 0 0 0 0 0 2.6502 -0.4007 -1.2626 C 0 0 0 0 0 0 3.6634 -7.6270 -5.8750 H 0 0 0 0 0 0 4.2680 -7.2891 -3.4883 H 0 0 0 0 0 0 2.5734 -6.4870 -1.8733 H 0 0 0 0 0 0 -0.3650 -6.3616 -5.0575 H 0 0 0 0 0 0 1.3488 -7.1646 -6.6518 H 0 0 0 0 0 0 0.1726 -6.2406 -1.3744 H 0 0 0 0 0 0 -1.0228 -6.2711 -2.6509 H 0 0 0 0 0 0 -0.2927 -3.9202 -3.3505 H 0 0 0 0 0 0 0.9208 -3.9710 -2.1104 H 0 0 0 0 0 0 -2.6885 -5.0533 -1.7414 H 0 0 0 0 0 0 -3.0892 -3.6565 -0.8012 H 0 0 0 0 0 0 -3.5954 -1.4552 -1.8794 H 0 0 0 0 0 0 -4.3288 -0.3025 -3.9366 H 0 0 0 0 0 0 -4.1607 -1.4369 -6.1385 H 0 0 0 0 0 0 -3.2664 -3.7486 -6.2856 H 0 0 0 0 0 0 -2.5197 -4.9297 -4.2473 H 0 0 0 0 0 0 -1.5994 -1.8146 -0.5748 H 0 0 0 0 0 0 -0.3571 -1.7641 -1.8417 H 0 0 0 0 0 0 0.6342 0.0902 -0.6991 H 0 0 0 0 0 0 1.1172 0.8998 1.5872 H 0 0 0 0 0 0 2.7974 0.4592 1.4178 H 0 0 0 0 0 0 1.3224 2.5535 -0.2488 H 0 0 0 0 0 0 2.5351 2.8607 0.9682 H 0 0 0 0 0 0 4.2695 1.7421 -0.3784 H 0 0 0 0 0 0 3.4990 2.9772 -1.3393 H 0 0 0 0 0 0 3.7884 0.8471 -2.6229 H 0 0 0 0 0 0 2.1072 1.2998 -2.4953 H 0 0 0 0 0 0 3.5559 -0.7933 -0.7956 H 0 0 0 0 0 0 2.3684 -1.1189 -2.0328 H 0 0 0 0 0 0 -1.0458 -3.7466 -1.3583 N 0 3 2 0 0 0 -0.8397 -4.2298 -0.4864 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 57 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 57 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 57 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04001439 > 57_R_16_9_8_58 > 26.9887 > 6.45567e-05 > 1 > 57_R_16_9_8_58 > 57_R_16_9_8_58 > ZINC04001439-3331 $$$$ ZINC04001441 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.1866 0.9743 2.4958 C 0 0 0 0 0 0 -0.1446 1.7515 1.1962 C 0 0 0 0 0 0 -0.1429 1.0665 -0.0361 C 0 0 0 0 0 0 -0.0770 1.7848 -1.2452 C 0 0 0 0 0 0 -0.0167 3.1910 -1.2291 C 0 0 0 0 0 0 -0.0244 3.8839 0.0027 C 0 0 0 0 0 0 -0.0838 3.1597 1.2152 C 0 0 0 0 0 0 0.0222 5.3099 0.0227 N 0 0 0 0 0 0 1.2484 5.9016 0.0814 C 0 0 0 0 0 0 2.3133 5.2799 0.1216 O 0 0 0 0 0 0 1.2627 7.4026 0.0956 C 0 0 0 0 0 0 2.4737 8.1264 0.1539 C 0 0 0 0 0 0 2.4532 9.5343 0.1652 C 0 0 0 0 0 0 1.2238 10.2187 0.1182 C 0 0 0 0 0 0 0.0156 9.4973 0.0600 C 0 0 0 0 0 0 0.0294 8.0871 0.0485 C 0 0 0 0 0 0 -1.1816 7.3913 -0.0090 N 0 0 0 0 0 0 -1.1675 6.0910 -0.0192 C 0 0 0 0 0 0 -2.7031 5.0874 -0.0891 S 0 0 0 0 0 0 -3.9714 6.3805 -0.1353 C 0 0 0 0 0 0 -5.3802 5.7666 -0.2057 C 0 0 0 0 0 0 -6.7010 7.5848 0.8684 C 0 0 0 0 0 0 -7.7402 8.6922 0.6182 C 0 0 0 0 0 0 -9.0519 8.1104 0.0752 C 0 0 0 0 0 0 -8.7768 7.2597 -1.1715 C 0 0 0 0 0 0 -7.7178 6.1808 -0.8842 C 0 0 0 0 0 0 0.8268 0.7452 2.8270 H 0 0 0 0 0 0 -0.6820 1.5469 3.2801 H 0 0 0 0 0 0 -0.7261 0.0347 2.3723 H 0 0 0 0 0 0 -0.1752 -0.0138 -0.0590 H 0 0 0 0 0 0 -0.0594 1.2535 -2.1860 H 0 0 0 0 0 0 0.0476 3.7306 -2.1631 H 0 0 0 0 0 0 -0.0690 3.6827 2.1609 H 0 0 0 0 0 0 3.4195 7.6025 0.1900 H 0 0 0 0 0 0 3.3811 10.0873 0.2098 H 0 0 0 0 0 0 1.2099 11.2992 0.1269 H 0 0 0 0 0 0 -0.9202 10.0353 0.0245 H 0 0 0 0 0 0 -3.8474 6.9989 0.7542 H 0 0 0 0 0 0 -3.7815 7.0143 -1.0031 H 0 0 0 0 0 0 -5.4015 5.0868 -1.0599 H 0 0 0 0 0 0 -5.5720 5.1512 0.6756 H 0 0 0 0 0 0 -7.0432 6.9310 1.6734 H 0 0 0 0 0 0 -5.7785 8.0497 1.2172 H 0 0 0 0 0 0 -7.3445 9.4289 -0.0834 H 0 0 0 0 0 0 -7.9353 9.2357 1.5448 H 0 0 0 0 0 0 -9.7519 8.9139 -0.1625 H 0 0 0 0 0 0 -9.5361 7.5026 0.8421 H 0 0 0 0 0 0 -8.4493 7.9010 -1.9919 H 0 0 0 0 0 0 -9.7036 6.7912 -1.5088 H 0 0 0 0 0 0 -7.5198 5.6270 -1.8040 H 0 0 0 0 0 0 -8.1078 5.4588 -0.1633 H 0 0 0 0 0 0 -6.4575 6.7820 -0.3645 N 0 3 0 0 0 0 -6.1479 7.4277 -1.0785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04001441 > 77.5041 > 7.51137e-05 > 1 > ZINC04001441-3332 $$$$ ZINC04001442 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.3311 4.3659 -4.0089 C 0 0 0 0 0 0 0.2939 5.0538 -2.7868 C 0 0 2 0 0 0 -0.5170 5.2538 -2.0828 H 0 0 0 0 0 0 0.9298 6.3993 -3.1718 C 0 0 0 0 0 0 1.5675 7.0579 -1.9431 C 0 0 0 0 0 0 2.5809 6.1135 -1.2789 C 0 0 0 0 0 0 1.3244 4.1397 -2.0899 C 0 0 0 0 0 0 2.8360 3.9723 -0.0452 C 0 0 2 0 0 0 3.8688 4.2757 -0.2139 H 0 0 0 0 0 0 2.7379 2.4851 -0.2626 C 0 0 0 0 0 0 3.5541 1.7053 -1.0460 C 0 0 0 0 0 0 3.1917 0.3270 -1.0376 C 0 0 0 0 0 0 2.1031 0.0701 -0.2481 C 0 0 0 0 0 0 1.5001 1.5155 0.5077 S 0 0 0 0 0 0 2.4214 4.3868 1.3482 C 0 0 0 0 0 0 1.3203 5.0807 1.6310 N 0 0 0 0 0 0 1.3582 5.2192 3.0005 N 0 0 0 0 0 0 2.4086 4.6413 3.5040 N 0 0 0 0 0 0 3.1046 4.1075 2.4722 N 0 0 0 0 0 0 4.3332 3.3677 2.7244 C 0 0 0 0 0 0 5.4589 3.8194 1.8094 C 0 0 0 0 0 0 6.1040 2.8890 0.9663 C 0 0 0 0 0 0 7.1170 3.3168 0.0870 C 0 0 0 0 0 0 7.4948 4.6727 0.0529 C 0 0 0 0 0 0 6.8662 5.6008 0.9049 C 0 0 0 0 0 0 5.8527 5.1755 1.7847 C 0 0 0 0 0 0 0.4154 4.1346 -4.7702 H 0 0 0 0 0 0 -0.8234 3.4320 -3.7337 H 0 0 0 0 0 0 -1.0864 5.0010 -4.4748 H 0 0 0 0 0 0 0.1766 7.0654 -3.5976 H 0 0 0 0 0 0 1.6824 6.2544 -3.9493 H 0 0 0 0 0 0 0.7918 7.3401 -1.2283 H 0 0 0 0 0 0 2.0593 7.9874 -2.2360 H 0 0 0 0 0 0 2.9849 6.5988 -0.3879 H 0 0 0 0 0 0 3.4240 5.9406 -1.9508 H 0 0 0 0 0 0 2.0995 3.8331 -2.7950 H 0 0 0 0 0 0 0.8013 3.2347 -1.7783 H 0 0 0 0 0 0 4.3996 2.0620 -1.6192 H 0 0 0 0 0 0 3.7355 -0.4210 -1.6003 H 0 0 0 0 0 0 1.6222 -0.8835 -0.0595 H 0 0 0 0 0 0 4.6382 3.5124 3.7626 H 0 0 0 0 0 0 4.1277 2.3037 2.5985 H 0 0 0 0 0 0 5.8335 1.8418 0.9910 H 0 0 0 0 0 0 7.6209 2.6022 -0.5495 H 0 0 0 0 0 0 8.2865 4.9969 -0.6090 H 0 0 0 0 0 0 7.1785 6.6363 0.8968 H 0 0 0 0 0 0 5.3892 5.8947 2.4476 H 0 0 0 0 0 0 1.9526 4.8125 -0.9159 N 0 3 1 0 0 0 1.1972 5.0404 -0.2730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 48 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 8 48 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04001442 > 2_R_7_4_1_3 > 8_S_48_10_15_9 > 48_S_8_7_6_49 > 26.2277 > 5.85099e-05 > 1 > 2_R_7_4_1_3 > 8_S_48_10_15_9 > 48_S_8_7_6_49 > 2_R_7_4_1_3 > 8_S_48_10_15_9 > 48_S_8_7_6_49 > ZINC04001442-3333 $$$$ ZINC04001446 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.4119 -4.6005 2.1557 C 0 0 0 0 0 0 -5.4534 -3.4760 1.7384 C 0 0 0 0 0 0 -4.0518 -4.0171 1.4175 C 0 0 0 0 0 0 -3.0922 -2.8817 1.0255 C 0 0 0 0 0 0 -4.3490 -1.2851 2.4333 C 0 0 0 0 0 0 -5.3398 -2.3965 2.8259 C 0 0 0 0 0 0 -1.9045 -0.8544 1.8516 C 0 0 1 0 0 0 -1.7834 -0.6972 0.7790 H 0 0 0 0 0 0 -2.1411 0.5059 2.5123 C 0 0 0 0 0 0 -1.8292 0.7348 3.8750 C 0 0 0 0 0 0 -2.0740 1.9923 4.4582 C 0 0 0 0 0 0 -2.6331 3.0300 3.6905 C 0 0 0 0 0 0 -2.9494 2.8111 2.3377 C 0 0 0 0 0 0 -2.7067 1.5548 1.7512 C 0 0 0 0 0 0 -0.6971 -1.5876 2.3858 C 0 0 0 0 0 0 -0.7526 -2.4306 3.4145 N 0 0 0 0 0 0 0.5325 -2.9089 3.5222 N 0 0 0 0 0 0 1.3017 -2.3991 2.6071 N 0 0 0 0 0 0 0.5480 -1.5436 1.8756 N 0 0 0 0 0 0 1.1465 -0.8739 0.7272 C 0 0 0 0 0 0 0.7342 0.5812 0.5946 C 0 0 0 0 0 0 0.1297 1.0452 -0.5930 C 0 0 0 0 0 0 -0.2429 2.3979 -0.7188 C 0 0 0 0 0 0 -0.0138 3.3068 0.3436 C 0 0 0 0 0 0 0.6019 2.8361 1.5195 C 0 0 0 0 0 0 0.9822 1.4872 1.6463 C 0 0 0 0 0 0 -0.3622 4.6380 0.3142 O 0 0 0 0 0 0 -0.8432 5.1817 -0.9065 C 0 0 0 0 0 0 -6.0697 -5.1126 3.0563 H 0 0 0 0 0 0 -7.4121 -4.2143 2.3581 H 0 0 0 0 0 0 -6.5104 -5.3504 1.3693 H 0 0 0 0 0 0 -5.8629 -3.0162 0.8364 H 0 0 0 0 0 0 -4.1127 -4.7427 0.6039 H 0 0 0 0 0 0 -3.6537 -4.5622 2.2761 H 0 0 0 0 0 0 -3.4257 -2.4224 0.0929 H 0 0 0 0 0 0 -2.1087 -3.3117 0.8271 H 0 0 0 0 0 0 -4.2906 -0.5975 3.2782 H 0 0 0 0 0 0 -4.7387 -0.7158 1.5874 H 0 0 0 0 0 0 -6.3216 -1.9579 3.0160 H 0 0 0 0 0 0 -5.0294 -2.8509 3.7690 H 0 0 0 0 0 0 -1.3952 -0.0365 4.4969 H 0 0 0 0 0 0 -1.8268 2.1679 5.4966 H 0 0 0 0 0 0 -2.8104 3.9990 4.1373 H 0 0 0 0 0 0 -3.3630 3.6180 1.7479 H 0 0 0 0 0 0 -2.9437 1.4204 0.7052 H 0 0 0 0 0 0 0.8891 -1.4347 -0.1717 H 0 0 0 0 0 0 2.2341 -0.9143 0.8180 H 0 0 0 0 0 0 -0.0363 0.3780 -1.4269 H 0 0 0 0 0 0 -0.6972 2.7208 -1.6435 H 0 0 0 0 0 0 0.7858 3.5246 2.3324 H 0 0 0 0 0 0 1.4655 1.1606 2.5572 H 0 0 0 0 0 0 -0.1224 5.0497 -1.7147 H 0 0 0 0 0 0 -1.7957 4.7348 -1.1935 H 0 0 0 0 0 0 -1.0062 6.2525 -0.7834 H 0 0 0 0 0 0 -3.0062 -1.8436 2.0924 N 0 3 0 0 0 0 -2.6727 -2.3193 2.9272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 55 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 55 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 7 55 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04001446 > 7_S_55_15_9_8 > 36.978 > 0.000109094 > 1 > 7_S_55_15_9_8 > 7_S_55_15_9_8 > ZINC04001446-3334 $$$$ ZINC04001465 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.3115 -2.2354 1.6777 C 0 0 0 0 0 0 2.6485 -1.0980 2.4791 C 0 0 0 0 0 0 2.6130 -1.5199 3.9699 C 0 0 0 0 0 0 1.1804 -0.9217 2.0366 C 0 0 0 0 0 0 3.4277 0.1472 2.2980 N 0 0 0 0 0 0 3.5630 1.0299 1.2839 C 0 0 0 0 0 0 4.4660 1.9630 1.5784 N 0 0 0 0 0 0 4.9244 1.6022 2.8186 N 0 0 0 0 0 0 4.3390 0.5215 3.2355 N 0 0 0 0 0 0 2.8459 0.9907 -0.0444 C 0 0 1 0 0 0 2.6971 -0.0463 -0.3428 H 0 0 0 0 0 0 1.4796 1.6812 -0.0175 C 0 0 0 0 0 0 0.4337 1.1901 -0.8314 C 0 0 0 0 0 0 -0.8273 1.8175 -0.8344 C 0 0 0 0 0 0 -1.0647 2.9532 -0.0233 C 0 0 0 0 0 0 -0.0195 3.4408 0.7832 C 0 0 0 0 0 0 1.2415 2.8169 0.7913 C 0 0 0 0 0 0 -2.2607 3.6306 0.0356 O 0 0 0 0 0 0 -3.3567 3.1374 -0.7222 C 0 0 0 0 0 0 3.3084 2.4611 -2.0843 C 0 0 0 0 0 0 4.4223 3.3382 -2.6717 C 0 0 0 0 0 0 5.6847 2.5536 -2.9679 C 0 0 0 0 0 0 6.6589 3.1048 -3.8254 C 0 0 0 0 0 0 7.8535 2.4060 -4.0794 C 0 0 0 0 0 0 8.0808 1.1566 -3.4740 C 0 0 0 0 0 0 7.1120 0.6026 -2.6163 C 0 0 0 0 0 0 5.9099 1.2957 -2.3591 C 0 0 0 0 0 0 4.8679 0.6622 -1.4504 C 0 0 0 0 0 0 4.3428 -2.3918 1.9996 H 0 0 0 0 0 0 2.7852 -3.1796 1.8278 H 0 0 0 0 0 0 3.3276 -2.0452 0.6063 H 0 0 0 0 0 0 2.1882 -0.7356 4.5986 H 0 0 0 0 0 0 2.0113 -2.4167 4.1233 H 0 0 0 0 0 0 3.6076 -1.7458 4.3585 H 0 0 0 0 0 0 1.0576 -0.8914 0.9576 H 0 0 0 0 0 0 0.5671 -1.7589 2.3743 H 0 0 0 0 0 0 0.7383 -0.0183 2.4611 H 0 0 0 0 0 0 0.5771 0.3231 -1.4612 H 0 0 0 0 0 0 -1.6031 1.4105 -1.4666 H 0 0 0 0 0 0 -0.1964 4.3068 1.4069 H 0 0 0 0 0 0 2.0085 3.2321 1.4317 H 0 0 0 0 0 0 -3.6216 2.1212 -0.4272 H 0 0 0 0 0 0 -4.2282 3.7682 -0.5460 H 0 0 0 0 0 0 -3.1452 3.1609 -1.7920 H 0 0 0 0 0 0 2.8863 1.8143 -2.8556 H 0 0 0 0 0 0 2.5146 3.1375 -1.7672 H 0 0 0 0 0 0 4.0712 3.8222 -3.5853 H 0 0 0 0 0 0 4.6786 4.1412 -1.9780 H 0 0 0 0 0 0 6.5042 4.0693 -4.2900 H 0 0 0 0 0 0 8.6003 2.8311 -4.7361 H 0 0 0 0 0 0 9.0018 0.6246 -3.6703 H 0 0 0 0 0 0 7.3058 -0.3606 -2.1647 H 0 0 0 0 0 0 5.3827 0.2057 -0.6025 H 0 0 0 0 0 0 4.3905 -0.1459 -2.0076 H 0 0 0 0 0 0 3.8400 1.6262 -0.9705 N 0 3 2 0 0 0 4.3381 2.2594 -0.3495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 55 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04001465 > 10_R_55_6_12_11 > 55_R_10_28_20_56 > 32.4573 > 8.43525e-05 > 1 > 10_R_55_6_12_11 > 55_R_10_28_20_56 > 10_R_55_6_12_11 > 55_R_10_28_20_56 > ZINC04001465-3335 $$$$ ZINC04001484 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.5623 3.9661 -1.4265 C 0 0 0 0 0 0 -0.2512 3.8297 -0.9331 C 0 0 0 0 0 0 0.2539 2.5548 -0.6152 C 0 0 0 0 0 0 -0.5566 1.4110 -0.7853 C 0 0 0 0 0 0 -1.8693 1.5501 -1.2877 C 0 0 0 0 0 0 -2.3696 2.8271 -1.6064 C 0 0 0 0 0 0 -0.0195 0.0452 -0.4088 C 0 0 0 0 0 0 -1.2429 -0.0360 1.7719 C 0 0 0 0 0 0 -1.0865 -0.0263 3.2876 C 0 0 0 0 0 0 -1.4859 -1.1502 4.0456 C 0 0 0 0 0 0 -1.3284 -1.1532 5.4449 C 0 0 0 0 0 0 -0.7763 -0.0335 6.0947 C 0 0 0 0 0 0 -0.3835 1.0921 5.3464 C 0 0 0 0 0 0 -0.5418 1.1009 3.9483 C 0 0 0 0 0 0 -0.0316 2.4808 3.0467 Cl 0 0 0 0 0 0 0.9479 -1.2290 1.4902 C 0 0 0 0 0 0 2.0600 -0.5023 2.1780 C 0 0 0 0 0 0 2.6175 0.5949 1.6846 N 0 0 0 0 0 0 3.5641 0.9305 2.6262 N 0 0 0 0 0 0 3.5669 0.0842 3.6141 N 0 0 0 0 0 0 2.5974 -0.8300 3.3643 N 0 0 0 0 0 0 2.3413 -1.9415 4.2784 C 0 0 0 0 0 0 2.6254 -1.5875 5.7561 C 0 0 0 0 0 0 2.2966 -2.7699 6.6816 C 0 0 0 0 0 0 3.0768 -4.0277 6.2662 C 0 0 0 0 0 0 2.8287 -4.3835 4.7911 C 0 0 0 0 0 0 3.1408 -3.1935 3.8669 C 0 0 0 0 0 0 -1.9463 4.9464 -1.6742 H 0 0 0 0 0 0 0.3676 4.7074 -0.8027 H 0 0 0 0 0 0 1.2666 2.4761 -0.2413 H 0 0 0 0 0 0 -2.5055 0.6894 -1.4402 H 0 0 0 0 0 0 -3.3728 2.9387 -1.9951 H 0 0 0 0 0 0 -0.6364 -0.7443 -0.8419 H 0 0 0 0 0 0 0.9728 -0.0482 -0.8558 H 0 0 0 0 0 0 -1.7880 0.8674 1.4926 H 0 0 0 0 0 0 -1.8716 -0.8741 1.4670 H 0 0 0 0 0 0 -1.9267 -2.0163 3.5713 H 0 0 0 0 0 0 -1.6401 -2.0100 6.0280 H 0 0 0 0 0 0 -0.6593 -0.0333 7.1702 H 0 0 0 0 0 0 0.0388 1.9523 5.8482 H 0 0 0 0 0 0 0.4559 -1.9412 2.1508 H 0 0 0 0 0 0 1.3597 -1.7875 0.6483 H 0 0 0 0 0 0 1.2799 -2.1760 4.2152 H 0 0 0 0 0 0 3.6757 -1.3198 5.8872 H 0 0 0 0 0 0 2.0494 -0.7116 6.0558 H 0 0 0 0 0 0 1.2253 -2.9741 6.6594 H 0 0 0 0 0 0 2.5372 -2.5108 7.7139 H 0 0 0 0 0 0 2.7982 -4.8672 6.9052 H 0 0 0 0 0 0 4.1438 -3.8651 6.4288 H 0 0 0 0 0 0 1.7914 -4.6947 4.6612 H 0 0 0 0 0 0 3.4425 -5.2418 4.5130 H 0 0 0 0 0 0 2.9251 -3.4690 2.8344 H 0 0 0 0 0 0 4.2099 -2.9743 3.9073 H 0 0 0 0 0 0 0.0663 -0.1066 1.0646 N 0 3 1 0 0 0 0.5865 0.7186 1.3570 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 54 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 54 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04001484 > 54_S_16_8_7_55 > 11.0549 > 8.80034e-05 > 1 > 54_S_16_8_7_55 > 54_S_16_8_7_55 > ZINC04001484-3336 $$$$ ZINC04001543 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.7442 7.3046 2.7467 C 0 0 0 0 0 0 6.1319 5.9294 2.4739 N 0 0 0 0 0 0 7.3475 5.3457 2.5601 C 0 0 0 0 0 0 7.3419 4.0495 2.2341 N 0 0 0 0 0 0 6.0420 3.7614 1.8941 N 0 0 0 0 0 0 5.3712 4.9059 2.0432 C 0 0 0 0 0 0 3.6444 5.0747 1.7032 S 0 0 0 0 0 0 3.3194 3.4086 1.0636 C 0 0 0 0 0 0 1.8526 3.2466 0.6411 C 0 0 0 0 0 0 0.2471 1.7964 -0.6022 C 0 0 0 0 0 0 -0.3449 0.4519 -0.1574 C 0 0 0 0 0 0 0.8443 -0.3304 0.3918 C 0 0 0 0 0 0 1.7414 0.7654 0.9607 C 0 0 0 0 0 0 8.5805 6.0866 2.9800 C 0 0 0 0 0 0 8.7176 7.2009 2.1066 O 0 0 0 0 0 0 9.7617 8.0724 2.3231 C 0 0 0 0 0 0 10.7465 7.9050 3.3292 C 0 0 0 0 0 0 11.7788 8.8512 3.4807 C 0 0 0 0 0 0 11.8435 9.9739 2.6326 C 0 0 0 0 0 0 12.8756 10.9231 2.7819 C 0 0 0 0 0 0 12.9337 12.0424 1.9287 C 0 0 0 0 0 0 11.9613 12.2156 0.9247 C 0 0 0 0 0 0 10.9285 11.2700 0.7716 C 0 0 0 0 0 0 10.8657 10.1477 1.6237 C 0 0 0 0 0 0 9.8352 9.1971 1.4769 C 0 0 0 0 0 0 4.7268 7.3431 3.1361 H 0 0 0 0 0 0 6.4096 7.7503 3.4861 H 0 0 0 0 0 0 5.7980 7.8871 1.8266 H 0 0 0 0 0 0 3.5805 2.6887 1.8410 H 0 0 0 0 0 0 3.9828 3.2299 0.2154 H 0 0 0 0 0 0 1.6139 4.0191 -0.0925 H 0 0 0 0 0 0 1.1928 3.4144 1.4947 H 0 0 0 0 0 0 0.3704 1.8260 -1.6863 H 0 0 0 0 0 0 -0.4230 2.6150 -0.3306 H 0 0 0 0 0 0 -1.0756 0.6142 0.6376 H 0 0 0 0 0 0 -0.8572 -0.0735 -0.9656 H 0 0 0 0 0 0 0.5552 -1.0727 1.1382 H 0 0 0 0 0 0 1.3543 -0.8569 -0.4173 H 0 0 0 0 0 0 1.3939 1.0331 1.9611 H 0 0 0 0 0 0 2.7818 0.4457 1.0448 H 0 0 0 0 0 0 8.4692 6.4033 4.0179 H 0 0 0 0 0 0 9.4451 5.4250 2.9043 H 0 0 0 0 0 0 10.7406 7.0597 3.9997 H 0 0 0 0 0 0 12.5230 8.7104 4.2511 H 0 0 0 0 0 0 13.6268 10.7987 3.5484 H 0 0 0 0 0 0 13.7257 12.7684 2.0443 H 0 0 0 0 0 0 12.0085 13.0746 0.2708 H 0 0 0 0 0 0 10.1883 11.4117 -0.0022 H 0 0 0 0 0 0 9.0899 9.3280 0.7065 H 0 0 0 0 0 0 1.5820 1.9159 0.0396 N 0 3 0 0 0 0 2.2554 1.7823 -0.7035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04001543 > 53.3405 > 6.6591e-05 > 1 > ZINC04001543-3337 $$$$ ZINC04001546 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.5247 2.1682 0.7981 C 0 0 0 0 0 0 1.6589 2.7661 0.2166 C 0 0 0 0 0 0 2.8279 2.0086 0.0108 C 0 0 0 0 0 0 2.8658 0.6486 0.3846 C 0 0 0 0 0 0 1.7283 0.0528 0.9709 C 0 0 0 0 0 0 0.5602 0.8126 1.1768 C 0 0 0 0 0 0 4.1217 -0.1653 0.1486 C 0 0 0 0 0 0 4.2825 -0.5310 -1.3343 C 0 0 0 0 0 0 5.4081 -1.4218 -1.5512 N 0 0 0 0 0 0 5.5124 -2.7594 -1.6234 C 0 0 0 0 0 0 6.7701 -3.1185 -1.8270 N 0 0 0 0 0 0 7.4514 -1.9224 -1.8949 N 0 0 0 0 0 0 6.6478 -0.9135 -1.7324 N 0 0 0 0 0 0 4.3650 -3.7238 -1.4984 C 0 0 0 0 0 0 5.2008 -5.5344 -3.0449 C 0 0 0 0 0 0 4.7363 -6.4062 -4.2202 C 0 0 0 0 0 0 4.4924 -5.5533 -5.4767 C 0 0 0 0 0 0 3.5287 -4.3615 -5.2208 C 0 0 0 0 0 0 4.0590 -3.5641 -4.0010 C 0 0 0 0 0 0 2.0674 -4.8280 -4.9555 C 0 0 0 0 0 0 1.3887 -5.4477 -6.1904 C 0 0 0 0 0 0 1.4195 -4.4863 -7.3856 C 0 0 0 0 0 0 2.8519 -4.0307 -7.6925 C 0 0 0 0 0 0 3.5204 -3.4154 -6.4502 C 0 0 0 0 0 0 -0.3697 2.7530 0.9615 H 0 0 0 0 0 0 1.6328 3.8094 -0.0656 H 0 0 0 0 0 0 3.6940 2.4822 -0.4301 H 0 0 0 0 0 0 1.7413 -0.9825 1.2776 H 0 0 0 0 0 0 -0.3092 0.3608 1.6330 H 0 0 0 0 0 0 4.9852 0.4094 0.4894 H 0 0 0 0 0 0 4.0917 -1.0628 0.7675 H 0 0 0 0 0 0 3.3741 -0.9933 -1.7174 H 0 0 0 0 0 0 4.4348 0.3735 -1.9263 H 0 0 0 0 0 0 4.5638 -4.4221 -0.6841 H 0 0 0 0 0 0 3.4438 -3.1970 -1.2517 H 0 0 0 0 0 0 6.1906 -5.1372 -3.2735 H 0 0 0 0 0 0 5.3089 -6.1533 -2.1524 H 0 0 0 0 0 0 5.4921 -7.1640 -4.4365 H 0 0 0 0 0 0 3.8340 -6.9594 -3.9563 H 0 0 0 0 0 0 5.4541 -5.1726 -5.8270 H 0 0 0 0 0 0 4.1314 -6.1938 -6.2818 H 0 0 0 0 0 0 3.3747 -2.7451 -3.7715 H 0 0 0 0 0 0 5.0173 -3.1035 -4.2538 H 0 0 0 0 0 0 2.0118 -5.5426 -4.1353 H 0 0 0 0 0 0 1.4642 -3.9730 -4.6441 H 0 0 0 0 0 0 0.3531 -5.7004 -5.9567 H 0 0 0 0 0 0 1.8680 -6.3889 -6.4615 H 0 0 0 0 0 0 0.7940 -3.6169 -7.1769 H 0 0 0 0 0 0 0.9859 -4.9678 -8.2637 H 0 0 0 0 0 0 2.8360 -3.2999 -8.5027 H 0 0 0 0 0 0 3.4374 -4.8720 -8.0649 H 0 0 0 0 0 0 2.9895 -2.4939 -6.2042 H 0 0 0 0 0 0 4.5361 -3.1091 -6.7070 H 0 0 0 0 0 0 4.2217 -4.4387 -2.8061 N 0 3 2 0 0 0 3.3387 -4.9216 -2.7282 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04001546 > 54_R_14_19_15_55 > 44.3312 > 6.96612e-05 > 1 > 54_R_14_19_15_55 > 54_R_14_19_15_55 > ZINC04001546-3338 $$$$ ZINC04001557 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.7654 -2.4539 6.4203 C 0 0 0 0 0 0 -6.3289 -2.6485 5.8967 C 0 0 0 0 0 0 -6.3095 -3.9401 5.0506 C 0 0 0 0 0 0 -5.3739 -2.8561 7.0888 C 0 0 0 0 0 0 -5.8982 -1.4017 5.1013 C 0 0 0 0 0 0 -5.8633 -0.1432 5.7507 C 0 0 0 0 0 0 -5.4831 1.0219 5.0565 C 0 0 0 0 0 0 -5.1315 0.9353 3.6980 C 0 0 0 0 0 0 -5.1605 -0.3017 3.0309 C 0 0 0 0 0 0 -5.5425 -1.4644 3.7295 C 0 0 0 0 0 0 -4.6149 2.4033 2.8103 S 0 0 0 0 0 0 -4.7270 3.5899 3.6678 O 0 0 0 0 0 0 -5.2155 2.3829 1.4702 O 0 0 0 0 0 0 -2.9193 2.1656 2.5643 N 0 0 2 0 0 0 -2.0949 2.1296 3.7871 C 0 0 0 0 0 0 -0.6609 1.7091 3.4426 C 0 0 0 0 0 0 -0.0826 2.5909 2.3291 C 0 0 0 0 0 0 -2.3567 2.9894 1.4780 C 0 0 0 0 0 0 -0.4355 3.3074 -0.0283 C 0 0 0 0 0 0 0.7867 2.6139 -0.5993 C 0 0 0 0 0 0 2.0810 3.1092 -0.3257 C 0 0 0 0 0 0 3.2126 2.4486 -0.8408 C 0 0 0 0 0 0 3.0564 1.2963 -1.6337 C 0 0 0 0 0 0 1.7680 0.8061 -1.9180 C 0 0 0 0 0 0 0.6337 1.4634 -1.4044 C 0 0 0 0 0 0 -8.4647 -2.2869 5.6000 H 0 0 0 0 0 0 -8.1117 -3.3300 6.9699 H 0 0 0 0 0 0 -7.8482 -1.6030 7.0963 H 0 0 0 0 0 0 -5.3124 -4.1589 4.6670 H 0 0 0 0 0 0 -6.6166 -4.8039 5.6419 H 0 0 0 0 0 0 -6.9952 -3.8797 4.2044 H 0 0 0 0 0 0 -5.3921 -2.0173 7.7844 H 0 0 0 0 0 0 -5.6398 -3.7462 7.6604 H 0 0 0 0 0 0 -4.3440 -2.9806 6.7525 H 0 0 0 0 0 0 -6.1374 -0.0606 6.7926 H 0 0 0 0 0 0 -5.4662 1.9780 5.5599 H 0 0 0 0 0 0 -4.9003 -0.3510 1.9840 H 0 0 0 0 0 0 -5.5625 -2.3954 3.1839 H 0 0 0 0 0 0 -2.1120 3.1122 4.2649 H 0 0 0 0 0 0 -2.5247 1.4302 4.5067 H 0 0 0 0 0 0 -0.0335 1.7703 4.3339 H 0 0 0 0 0 0 -0.6493 0.6612 3.1370 H 0 0 0 0 0 0 0.9131 2.2267 2.0736 H 0 0 0 0 0 0 0.0341 3.6164 2.6841 H 0 0 0 0 0 0 -2.3879 4.0413 1.7717 H 0 0 0 0 0 0 -2.9843 2.8919 0.5901 H 0 0 0 0 0 0 -0.2004 4.3376 0.2458 H 0 0 0 0 0 0 -1.1864 3.3627 -0.8191 H 0 0 0 0 0 0 2.2257 3.9987 0.2721 H 0 0 0 0 0 0 4.2052 2.8278 -0.6373 H 0 0 0 0 0 0 3.9266 0.7941 -2.0347 H 0 0 0 0 0 0 1.6552 -0.0716 -2.5403 H 0 0 0 0 0 0 -0.3453 1.0753 -1.6505 H 0 0 0 0 0 0 -0.9748 2.5679 1.1406 N 0 3 1 0 0 0 -1.0418 1.6048 0.8431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04001557 > 54_R_18_19_17_55 > 11.5404 > 9.7723e-05 > 1 > 14_R_11_18_15 > 54_R_18_19_17_55 > 14_R_11_18_15 > 54_R_18_19_17_55 > ZINC04001557-3339 $$$$ ZINC04001596 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.5933 7.1704 7.3634 C 0 0 0 0 0 0 -6.4824 8.0748 6.2895 C 0 0 0 0 0 0 -5.2987 8.1192 5.5273 C 0 0 0 0 0 0 -4.2263 7.2618 5.8374 C 0 0 0 0 0 0 -4.3326 6.3564 6.9139 C 0 0 0 0 0 0 -5.5208 6.3123 7.6760 C 0 0 0 0 0 0 -3.1736 5.4321 7.2437 C 0 0 0 0 0 0 -3.1258 4.3043 6.3322 N 0 0 3 0 0 0 -2.2493 4.2195 5.3102 N 0 0 0 0 0 0 -2.6277 3.0571 4.8099 C 0 0 0 0 0 0 -3.6500 2.4443 5.4699 N 0 0 0 0 0 0 -3.9603 3.2444 6.4396 N 0 0 0 0 0 0 -1.9952 2.4695 3.6062 C 0 0 0 0 0 0 -2.3838 1.1975 3.1254 C 0 0 0 0 0 0 -1.7915 0.6380 1.9765 C 0 0 0 0 0 0 -0.7942 1.3489 1.2775 C 0 0 0 0 0 0 -0.3860 2.6132 1.7502 C 0 0 0 0 0 0 -0.9841 3.1632 2.9006 C 0 0 0 0 0 0 -0.1689 0.7658 0.0241 C 0 0 0 0 0 0 -2.1559 1.0455 -1.4486 C 0 0 0 0 0 0 -2.7189 1.8193 -2.6542 C 0 0 0 0 0 0 -1.8638 1.5953 -3.9084 C 0 0 0 0 0 0 -0.3973 1.9395 -3.6167 C 0 0 0 0 0 0 0.1229 1.1599 -2.3960 C 0 0 0 0 0 0 -3.0931 7.3118 5.0984 F 0 0 0 0 0 0 -7.5023 7.1350 7.9479 H 0 0 0 0 0 0 -7.3044 8.7345 6.0507 H 0 0 0 0 0 0 -5.2094 8.8122 4.7037 H 0 0 0 0 0 0 -5.6182 5.6190 8.4995 H 0 0 0 0 0 0 -3.2604 5.0556 8.2631 H 0 0 0 0 0 0 -2.2330 5.9811 7.1846 H 0 0 0 0 0 0 -3.1485 0.6413 3.6511 H 0 0 0 0 0 0 -2.1153 -0.3400 1.6477 H 0 0 0 0 0 0 0.3898 3.1758 1.2496 H 0 0 0 0 0 0 -0.6631 4.1345 3.2530 H 0 0 0 0 0 0 -0.3058 -0.3170 -0.0051 H 0 0 0 0 0 0 0.9077 0.9386 0.0806 H 0 0 0 0 0 0 -2.2477 -0.0289 -1.6194 H 0 0 0 0 0 0 -2.7666 1.2756 -0.5744 H 0 0 0 0 0 0 -2.7674 2.8856 -2.4257 H 0 0 0 0 0 0 -3.7472 1.5079 -2.8485 H 0 0 0 0 0 0 -2.2378 2.2046 -4.7336 H 0 0 0 0 0 0 -1.9460 0.5569 -4.2355 H 0 0 0 0 0 0 -0.2965 3.0134 -3.4490 H 0 0 0 0 0 0 0.2150 1.7135 -4.4919 H 0 0 0 0 0 0 1.1507 1.4649 -2.1908 H 0 0 0 0 0 0 0.1525 0.0918 -2.6214 H 0 0 0 0 0 0 -0.7288 1.3963 -1.1986 N 0 3 0 0 0 0 -0.7104 2.3909 -1.0199 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04001596 > 49.6482 > 5.43987e-05 > 1 > ZINC04001596-3340 $$$$ ZINC04003559 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.8639 4.5136 -0.1049 C 0 0 0 0 0 0 -3.3863 3.2196 -0.2798 C 0 0 0 0 0 0 -2.5252 2.1070 -0.2649 C 0 0 0 0 0 0 -1.1379 2.2868 -0.0758 C 0 0 0 0 0 0 -0.5962 3.5926 0.1006 C 0 0 0 0 0 0 -1.4807 4.6953 0.0831 C 0 0 0 0 0 0 0.8210 3.4349 0.2643 C 0 0 0 0 0 0 1.9043 4.3185 0.4748 C 0 0 0 0 0 0 3.2206 3.8362 0.6010 C 0 0 0 0 0 0 3.4752 2.4556 0.5175 C 0 0 0 0 0 0 2.4129 1.5574 0.3080 C 0 0 0 0 0 0 1.0919 2.0387 0.1811 C 0 0 0 0 0 0 -0.1062 1.3447 -0.0192 N 0 0 0 0 0 0 -0.2597 -0.0945 -0.1254 C 0 0 0 0 0 0 -0.5813 -0.7136 1.2499 C 0 0 1 0 0 0 -1.5154 -0.2828 1.6173 H 0 0 0 0 0 0 -0.6886 -2.2460 1.2251 C 0 0 0 0 0 0 -0.5537 -4.2169 2.7644 C 0 0 0 0 0 0 -0.3516 -4.5684 4.2438 C 0 0 1 0 0 0 -1.2472 -4.3440 4.8264 H 0 0 0 0 0 0 0.0945 -6.0141 4.5035 C 0 0 0 0 0 0 1.4663 -5.8685 5.1422 C 0 0 0 0 0 0 1.4301 -4.4540 5.7031 C 0 0 0 0 0 0 0.7143 -3.7462 4.7011 O 0 0 0 0 0 0 0.4370 -0.4017 2.1865 O 0 0 0 0 0 0 -3.5225 5.3706 -0.1193 H 0 0 0 0 0 0 -4.4480 3.0853 -0.4307 H 0 0 0 0 0 0 -2.9405 1.1219 -0.4087 H 0 0 0 0 0 0 -1.0865 5.6928 0.2129 H 0 0 0 0 0 0 1.7172 5.3808 0.5372 H 0 0 0 0 0 0 4.0355 4.5288 0.7582 H 0 0 0 0 0 0 4.4877 2.0890 0.6101 H 0 0 0 0 0 0 2.6253 0.5011 0.2425 H 0 0 0 0 0 0 -1.0521 -0.3086 -0.8439 H 0 0 0 0 0 0 0.6541 -0.5159 -0.5461 H 0 0 0 0 0 0 -1.5848 -2.5680 0.6921 H 0 0 0 0 0 0 0.1708 -2.6643 0.6973 H 0 0 0 0 0 0 -1.4295 -4.7289 2.3627 H 0 0 0 0 0 0 0.3123 -4.5542 2.1916 H 0 0 0 0 0 0 -0.5952 -6.4971 5.1975 H 0 0 0 0 0 0 0.1330 -6.6254 3.6009 H 0 0 0 0 0 0 1.6682 -6.6221 5.9049 H 0 0 0 0 0 0 2.2454 -5.9428 4.3819 H 0 0 0 0 0 0 0.8830 -4.4190 6.6471 H 0 0 0 0 0 0 2.4247 -4.0365 5.8642 H 0 0 0 0 0 0 0.6500 0.5262 2.0939 H 0 0 0 0 0 0 -0.6931 -2.7522 2.6129 N 0 3 0 0 0 0 -1.5021 -2.4078 3.1068 H 0 0 0 0 0 0 0.1128 -2.3055 3.0488 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC04003559 > 15_R_25_14_17_16 > 19_R_24_18_21_20 > 32.6108 > 9.96059e-05 > 1 > 15_R_25_14_17_16 > 19_R_24_18_21_20 > 15_R_25_14_17_16 > 19_R_24_18_21_20 > ZINC04003559-3341 $$$$ ZINC04003685 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.2638 7.2972 -3.8957 C 0 0 0 0 0 0 4.3400 7.0413 -2.6192 C 0 0 0 0 0 0 2.1832 6.5907 -1.5048 C 0 0 0 0 0 0 0.8684 5.7702 -1.5288 C 0 0 0 0 0 0 0.1690 5.7111 -0.1486 C 0 0 0 0 0 0 -1.0572 4.8841 -0.1571 N 0 0 0 0 0 0 -1.0719 3.4511 -0.1849 C 0 0 0 0 0 0 -0.0045 2.5359 -0.2101 C 0 0 0 0 0 0 -0.3382 1.1603 -0.2146 C 0 0 0 0 0 0 -1.6933 0.7377 -0.1846 C 0 0 0 0 0 0 -2.7486 1.6794 -0.1477 C 0 0 0 0 0 0 -2.3915 3.0382 -0.1513 C 0 0 0 0 0 0 -3.2095 4.2080 -0.0920 N 0 0 0 0 0 0 -2.3607 5.2627 -0.0596 C 0 0 0 0 0 0 -4.6751 4.1918 0.0489 C 0 0 0 0 0 0 -5.1021 4.1802 1.5271 C 0 0 1 0 0 0 -4.5702 4.9539 2.0838 H 0 0 0 0 0 0 -6.5938 4.4151 1.6613 C 0 0 0 0 0 0 -7.5111 3.4159 1.2664 C 0 0 0 0 0 0 -8.8965 3.6372 1.3863 C 0 0 0 0 0 0 -9.3725 4.8568 1.9033 C 0 0 0 0 0 0 -8.4633 5.8543 2.3032 C 0 0 0 0 0 0 -7.0771 5.6350 2.1834 C 0 0 0 0 0 0 -4.7350 2.9317 2.0655 O 0 0 0 0 0 0 2.1203 8.3513 -3.6506 H 0 0 0 0 0 0 2.8541 7.2486 -4.8130 H 0 0 0 0 0 0 1.2893 6.8664 -4.1268 H 0 0 0 0 0 0 4.8710 6.4447 -1.8752 H 0 0 0 0 0 0 4.8997 6.9598 -3.5531 H 0 0 0 0 0 0 4.3738 8.0849 -2.3002 H 0 0 0 0 0 0 1.9804 7.6246 -1.2166 H 0 0 0 0 0 0 2.8228 6.1799 -0.7204 H 0 0 0 0 0 0 1.0788 4.7560 -1.8717 H 0 0 0 0 0 0 0.1699 6.1971 -2.2497 H 0 0 0 0 0 0 -0.0805 6.7155 0.1936 H 0 0 0 0 0 0 0.8485 5.2980 0.5989 H 0 0 0 0 0 0 1.0283 2.8499 -0.2142 H 0 0 0 0 0 0 0.4461 0.4145 -0.2286 H 0 0 0 0 0 0 -1.9233 -0.3201 -0.1756 H 0 0 0 0 0 0 -3.7802 1.3583 -0.0988 H 0 0 0 0 0 0 -2.1286 7.3114 0.1604 H 0 0 0 0 0 0 -5.0763 5.0766 -0.4454 H 0 0 0 0 0 0 -5.0966 3.3346 -0.4776 H 0 0 0 0 0 0 -7.1593 2.4717 0.8744 H 0 0 0 0 0 0 -9.5978 2.8703 1.0872 H 0 0 0 0 0 0 -10.4367 5.0239 1.9997 H 0 0 0 0 0 0 -8.8355 6.7854 2.7081 H 0 0 0 0 0 0 -6.3971 6.4098 2.5057 H 0 0 0 0 0 0 -5.2014 2.8185 2.8861 H 0 0 0 0 0 0 2.9414 6.5710 -2.7910 N 0 3 0 0 0 0 3.0229 5.6059 -3.0864 H 0 0 0 0 0 0 -2.7721 6.5396 0.0575 N 0 3 0 0 0 0 -3.7606 6.7640 0.0817 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 50 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 52 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 41 52 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC04003685 > 16_R_24_15_18_17 > 130.701 > 8.14925e-05 > 1 > 16_R_24_15_18_17 > 16_R_24_15_18_17 > ZINC04003685-3342 $$$$ ZINC04004113 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -11.6975 5.5932 3.3231 C 0 0 0 0 0 0 -10.3548 5.9747 2.7328 C 0 0 0 0 0 0 -9.1652 5.5254 3.3350 C 0 0 0 0 0 0 -7.9208 5.8885 2.7904 C 0 0 0 0 0 0 -7.8518 6.7008 1.6367 C 0 0 0 0 0 0 -9.0501 7.1682 1.0367 C 0 0 0 0 0 0 -10.2933 6.7963 1.5910 C 0 0 0 0 0 0 -9.0443 8.0809 -0.1803 C 0 0 0 0 0 0 -6.4879 7.0393 1.0599 C 0 0 0 0 0 0 -5.1342 6.7883 -0.9897 C 0 0 0 0 0 0 -4.9282 5.9728 -2.2796 C 0 0 0 0 0 0 -4.8086 4.5413 -2.0045 N 0 0 0 0 0 0 -5.7645 3.9217 -1.0800 C 0 0 0 0 0 0 -5.9628 4.7688 0.1910 C 0 0 0 0 0 0 -3.5270 4.1895 -1.7486 N 0 0 0 0 0 0 -3.0546 3.1392 -2.3325 C 0 0 0 0 0 0 -1.6794 2.6330 -2.1139 C 0 0 0 0 0 0 -1.2907 1.4875 -2.8413 C 0 0 0 0 0 0 -0.0053 0.9391 -2.6853 C 0 0 0 0 0 0 0.9109 1.5288 -1.7969 C 0 0 0 0 0 0 0.5503 2.6786 -1.0536 C 0 0 0 0 0 0 -0.7439 3.2251 -1.2175 C 0 0 0 0 0 0 -1.0736 4.3381 -0.4940 O 0 0 0 0 0 0 1.3956 3.3102 -0.1644 O 0 0 0 0 0 0 2.7083 2.7965 0.0054 C 0 0 0 0 0 0 -12.0287 6.3549 4.0297 H 0 0 0 0 0 0 -12.4546 5.4975 2.5441 H 0 0 0 0 0 0 -11.6391 4.6406 3.8509 H 0 0 0 0 0 0 -9.2058 4.9065 4.2212 H 0 0 0 0 0 0 -7.0222 5.5341 3.2761 H 0 0 0 0 0 0 -11.2150 7.1500 1.1484 H 0 0 0 0 0 0 -8.5830 7.5998 -1.0415 H 0 0 0 0 0 0 -10.0612 8.3522 -0.4695 H 0 0 0 0 0 0 -8.5183 9.0116 0.0348 H 0 0 0 0 0 0 -5.7081 6.9036 1.8121 H 0 0 0 0 0 0 -6.4738 8.1000 0.8053 H 0 0 0 0 0 0 -4.1995 6.8144 -0.4257 H 0 0 0 0 0 0 -5.3722 7.8208 -1.2506 H 0 0 0 0 0 0 -4.0461 6.3248 -2.8200 H 0 0 0 0 0 0 -5.7724 6.1159 -2.9559 H 0 0 0 0 0 0 -6.7138 3.8060 -1.6055 H 0 0 0 0 0 0 -5.4413 2.9121 -0.8169 H 0 0 0 0 0 0 -5.0747 4.6873 0.8207 H 0 0 0 0 0 0 -6.7919 4.3516 0.7636 H 0 0 0 0 0 0 -3.6876 2.5821 -3.0264 H 0 0 0 0 0 0 -1.9765 1.0148 -3.5302 H 0 0 0 0 0 0 0.2813 0.0620 -3.2483 H 0 0 0 0 0 0 1.8876 1.0789 -1.7036 H 0 0 0 0 0 0 -1.9384 4.6159 -0.7622 H 0 0 0 0 0 0 2.6910 1.7760 0.3904 H 0 0 0 0 0 0 3.2715 2.8228 -0.9284 H 0 0 0 0 0 0 3.2434 3.4113 0.7291 H 0 0 0 0 0 0 -6.2039 6.2050 -0.1334 N 0 3 0 0 0 0 -7.0552 6.2251 -0.6762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04004113 > 51.8219 > 9.85866e-05 > 1 > ZINC04004113-3343 $$$$ ZINC04004444 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.2709 8.2505 -9.3725 C 0 0 0 0 0 0 -2.1794 6.9457 -8.6082 C 0 0 0 0 0 0 -1.2475 5.9632 -8.9947 C 0 0 0 0 0 0 -1.1705 4.7487 -8.2887 C 0 0 0 0 0 0 -2.0149 4.5085 -7.1833 C 0 0 0 0 0 0 -2.9717 5.4844 -6.8108 C 0 0 0 0 0 0 -3.0423 6.7009 -7.5215 C 0 0 0 0 0 0 -3.9296 5.2403 -5.6585 C 0 0 0 0 0 0 -1.9108 3.3023 -6.4944 N 0 0 0 0 0 0 -1.0714 3.1556 -5.5463 C 0 0 0 0 0 0 -0.1059 4.0893 -4.9219 C 0 0 0 0 0 0 0.1908 5.4470 -5.1658 C 0 0 0 0 0 0 1.1809 6.0771 -4.3809 C 0 0 0 0 0 0 1.8620 5.3625 -3.3689 C 0 0 0 0 0 0 1.5612 4.0062 -3.1226 C 0 0 0 0 0 0 0.5677 3.3974 -3.9167 C 0 0 0 0 0 0 0.0890 2.0776 -3.8614 N 0 0 0 0 0 0 -0.8814 1.8721 -4.7708 C 0 0 0 0 0 0 -1.5325 0.8332 -4.8854 O 0 0 0 0 0 0 0.5616 1.0552 -2.9294 C 0 0 0 0 0 0 0.7128 0.1522 -0.6376 C 0 0 0 0 0 0 0.1199 0.1983 0.7814 C 0 0 0 0 0 0 -1.3559 -0.2322 0.7854 C 0 0 0 0 0 0 -2.1395 0.6275 -0.2197 C 0 0 0 0 0 0 -1.5044 0.5841 -1.6210 C 0 0 0 0 0 0 -1.9649 -0.1546 2.1926 C 0 0 0 0 0 0 -3.0074 8.1662 -10.1721 H 0 0 0 0 0 0 -2.5701 9.0675 -8.7154 H 0 0 0 0 0 0 -1.3104 8.5121 -9.8176 H 0 0 0 0 0 0 -0.5944 6.1328 -9.8388 H 0 0 0 0 0 0 -0.4576 4.0000 -8.6019 H 0 0 0 0 0 0 -3.7698 7.4490 -7.2404 H 0 0 0 0 0 0 -3.3905 5.2383 -4.7119 H 0 0 0 0 0 0 -4.7002 6.0100 -5.6114 H 0 0 0 0 0 0 -4.4277 4.2777 -5.7785 H 0 0 0 0 0 0 -0.3176 6.0125 -5.9334 H 0 0 0 0 0 0 1.4211 7.1164 -4.5606 H 0 0 0 0 0 0 2.6217 5.8650 -2.7852 H 0 0 0 0 0 0 2.0989 3.4770 -2.3502 H 0 0 0 0 0 0 1.6353 1.2080 -2.8115 H 0 0 0 0 0 0 0.4779 0.0723 -3.4005 H 0 0 0 0 0 0 0.7376 -0.8794 -0.9954 H 0 0 0 0 0 0 1.7486 0.4947 -0.5996 H 0 0 0 0 0 0 0.6963 -0.4557 1.4392 H 0 0 0 0 0 0 0.2182 1.2030 1.1968 H 0 0 0 0 0 0 -1.4121 -1.2743 0.4631 H 0 0 0 0 0 0 -2.1935 1.6592 0.1331 H 0 0 0 0 0 0 -3.1724 0.2778 -0.2784 H 0 0 0 0 0 0 -2.0746 1.2473 -2.2719 H 0 0 0 0 0 0 -1.5947 -0.4189 -2.0437 H 0 0 0 0 0 0 -3.0036 -0.4891 2.1935 H 0 0 0 0 0 0 -1.4233 -0.7904 2.8948 H 0 0 0 0 0 0 -1.9473 0.8617 2.5887 H 0 0 0 0 0 0 -0.0711 0.9937 -1.5828 N 0 3 0 0 0 0 -0.0515 1.9335 -1.2111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 54 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04004444 > 74.261 > 9.43767e-05 > 1 > ZINC04004444-3344 $$$$ ZINC04005554 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -1.1847 -4.7610 3.0430 C 0 0 0 0 0 0 -1.2449 -3.4015 3.3999 C 0 0 0 0 0 0 -1.3400 -2.4159 2.3998 C 0 0 0 0 0 0 -1.3766 -2.7883 1.0388 C 0 0 0 0 0 0 -1.3163 -4.1624 0.6643 C 0 0 0 0 0 0 -1.2200 -5.1339 1.6858 C 0 0 0 0 0 0 -1.3717 -4.2116 -0.7697 C 0 0 0 0 0 0 -1.4651 -2.8639 -1.2094 C 0 0 0 0 0 0 -1.4645 -1.9978 -0.1112 N 0 0 0 0 0 0 -1.5247 -0.5494 -0.1497 C 0 0 0 0 0 0 -0.1094 0.0520 -0.1406 C 0 0 0 0 0 0 -0.0963 1.5893 -0.1183 C 0 0 0 0 0 0 1.3385 2.1541 -0.0999 C 0 0 0 0 0 0 0.8966 4.3746 -1.1389 C 0 0 0 0 0 0 0.9937 5.8981 -0.9294 C 0 0 0 0 0 0 2.3350 6.2338 -0.6057 O 0 0 0 0 0 0 2.7785 5.6373 0.6042 C 0 0 0 0 0 0 2.7437 4.1062 0.4412 C 0 0 0 0 0 0 -1.5368 -2.6178 -2.5904 C 0 0 0 0 0 0 -1.5100 -3.7090 -3.4757 C 0 0 0 0 0 0 -1.5785 -3.5012 -4.8697 C 0 0 0 0 0 0 -1.5509 -4.5963 -5.7630 C 0 0 0 0 0 0 -1.4558 -5.9006 -5.2284 C 0 0 0 0 0 0 -1.3881 -6.1021 -3.8354 C 0 0 0 0 0 0 -1.4130 -5.0175 -2.9363 C 0 0 0 0 0 0 -1.3432 -5.2521 -1.6080 N 0 0 0 0 0 0 -1.6176 -4.3788 -7.2235 N 0 3 0 0 0 0 -1.6054 -5.3606 -7.9576 O 0 0 0 0 0 0 -1.6770 -3.2219 -7.6296 O 0 5 0 0 0 0 -1.1140 -5.5212 3.8079 H 0 0 0 0 0 0 -1.2215 -3.1187 4.4425 H 0 0 0 0 0 0 -1.3889 -1.3768 2.6857 H 0 0 0 0 0 0 -1.1756 -6.1770 1.4072 H 0 0 0 0 0 0 -2.1015 -0.2041 0.7094 H 0 0 0 0 0 0 -2.0777 -0.2399 -1.0370 H 0 0 0 0 0 0 0.4350 -0.3101 -1.0146 H 0 0 0 0 0 0 0.4287 -0.3306 0.7287 H 0 0 0 0 0 0 -0.6407 1.9516 -0.9908 H 0 0 0 0 0 0 -0.6443 1.9349 0.7597 H 0 0 0 0 0 0 1.8723 1.6957 0.7354 H 0 0 0 0 0 0 1.8765 1.8559 -1.0024 H 0 0 0 0 0 0 1.4839 4.0919 -2.0150 H 0 0 0 0 0 0 -0.1395 4.1157 -1.3582 H 0 0 0 0 0 0 0.3170 6.2351 -0.1422 H 0 0 0 0 0 0 0.7070 6.4239 -1.8411 H 0 0 0 0 0 0 2.1576 5.9636 1.4405 H 0 0 0 0 0 0 3.7954 5.9724 0.8133 H 0 0 0 0 0 0 3.0565 3.6354 1.3750 H 0 0 0 0 0 0 3.4681 3.8067 -0.3193 H 0 0 0 0 0 0 -1.6094 -1.6083 -2.9648 H 0 0 0 0 0 0 -1.6535 -2.4975 -5.2620 H 0 0 0 0 0 0 -1.4338 -6.7566 -5.8875 H 0 0 0 0 0 0 -1.3158 -7.1071 -3.4450 H 0 0 0 0 0 0 1.3870 3.6335 0.0557 N 0 3 0 0 0 0 0.7750 3.8651 0.8273 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 26 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 19 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 54 55 1 0 0 0 M CHG 3 27 1 29 -1 54 1 M END > ZINC04005554 > 55.6452 > 5.3446e-05 > 1 > ZINC04005554-3345 $$$$ ZINC04005613 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.8414 10.2102 5.2000 C 0 0 0 0 0 0 2.6738 9.0038 4.4673 O 0 0 0 0 0 0 3.7997 8.3575 4.0143 C 0 0 0 0 0 0 5.1246 8.8092 4.2264 C 0 0 0 0 0 0 6.2112 8.0719 3.7192 C 0 0 0 0 0 0 6.0096 6.8823 2.9978 C 0 0 0 0 0 0 4.6877 6.4322 2.7869 C 0 0 0 0 0 0 3.5922 7.1678 3.2932 C 0 0 0 0 0 0 4.5567 5.2397 2.0605 C 0 0 0 0 0 0 5.6185 4.5718 1.5965 N 0 0 0 0 0 0 6.8309 5.0741 1.8446 C 0 0 0 0 0 0 7.0555 6.1958 2.5237 N 0 0 0 0 0 0 8.0080 4.3304 1.3285 C 0 0 0 0 0 0 7.8458 3.1331 0.5876 C 0 0 0 0 0 0 8.9637 2.4278 0.0981 C 0 0 0 0 0 0 10.2627 2.9099 0.3425 C 0 0 0 0 0 0 10.4423 4.0968 1.0760 C 0 0 0 0 0 0 9.3236 4.8007 1.5646 C 0 0 0 0 0 0 3.3488 4.6991 1.7900 N 0 0 0 0 0 0 3.1330 3.4613 1.0583 C 0 0 0 0 0 0 1.6459 3.1198 0.8869 C 0 0 0 0 0 0 0.0570 1.6267 -0.3281 C 0 0 0 0 0 0 -0.2326 0.1446 -0.0535 C 0 0 0 0 0 0 1.1431 -0.4897 0.1279 C 0 0 0 0 0 0 1.9648 0.6431 0.7372 C 0 0 0 0 0 0 3.3350 10.9765 4.6006 H 0 0 0 0 0 0 1.8631 10.5969 5.4858 H 0 0 0 0 0 0 3.4099 10.0456 6.1164 H 0 0 0 0 0 0 5.3335 9.7160 4.7736 H 0 0 0 0 0 0 7.2218 8.4149 3.8798 H 0 0 0 0 0 0 2.5767 6.8416 3.1421 H 0 0 0 0 0 0 6.8576 2.7481 0.3897 H 0 0 0 0 0 0 8.8271 1.5164 -0.4657 H 0 0 0 0 0 0 11.1218 2.3712 -0.0319 H 0 0 0 0 0 0 11.4389 4.4699 1.2653 H 0 0 0 0 0 0 9.4835 5.7102 2.1257 H 0 0 0 0 0 0 2.5625 5.2081 2.1633 H 0 0 0 0 0 0 3.6557 2.6656 1.5925 H 0 0 0 0 0 0 3.6170 3.5555 0.0840 H 0 0 0 0 0 0 1.1503 3.9439 0.3697 H 0 0 0 0 0 0 1.1596 3.0178 1.8593 H 0 0 0 0 0 0 -0.0377 1.8491 -1.3926 H 0 0 0 0 0 0 -0.6606 2.2586 0.1995 H 0 0 0 0 0 0 -0.8070 0.0446 0.8697 H 0 0 0 0 0 0 -0.8125 -0.3281 -0.8484 H 0 0 0 0 0 0 1.1190 -1.3822 0.7562 H 0 0 0 0 0 0 1.5548 -0.7789 -0.8410 H 0 0 0 0 0 0 1.7879 0.6784 1.8145 H 0 0 0 0 0 0 3.0365 0.5069 0.5812 H 0 0 0 0 0 0 1.4585 1.8795 0.0950 N 0 3 0 0 0 0 1.9888 1.9960 -0.7586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04005613 > -53.009 > 7.29841e-05 > 1 > ZINC04005613-3346 $$$$ ZINC04006482 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -10.1143 4.4347 -0.4467 C 0 0 0 0 0 0 -8.8736 4.7808 0.3926 C 0 0 0 0 0 0 -6.4642 5.3097 0.2705 C 0 0 0 0 0 0 -5.1811 5.1685 -0.5678 C 0 0 0 0 0 0 -4.8810 3.7672 -0.8588 N 0 0 0 0 0 0 -5.9934 2.9898 -1.4066 C 0 0 0 0 0 0 -7.2628 3.1361 -0.5521 C 0 0 0 0 0 0 -3.6242 3.2639 -0.7781 C 0 0 0 0 0 0 -3.4090 1.9362 -0.3459 C 0 0 0 0 0 0 -2.1078 1.4065 -0.2701 C 0 0 0 0 0 0 -0.9939 2.1941 -0.6375 C 0 0 0 0 0 0 -1.2013 3.5259 -1.0475 C 0 0 0 0 0 0 -2.5040 4.0554 -1.1199 C 0 0 0 0 0 0 0.3411 1.7193 -0.5794 N 0 0 0 0 0 0 0.7894 0.4678 -0.7737 C 0 0 0 0 0 0 0.0558 -0.4993 -0.9665 O 0 0 0 0 0 0 2.2731 0.3009 -0.6939 C 0 0 1 0 0 0 2.6267 -0.2388 0.1822 H 0 0 0 0 0 0 2.9231 -0.0987 -2.0052 C 0 0 0 0 0 0 3.2543 1.2400 -1.3889 C 0 0 1 0 0 0 4.2379 1.3382 -0.9325 H 0 0 0 0 0 0 2.8431 2.5665 -1.9698 C 0 0 0 0 0 0 2.3856 2.6937 -3.3002 C 0 0 0 0 0 0 1.9877 3.9478 -3.8023 C 0 0 0 0 0 0 2.0504 5.0894 -2.9816 C 0 0 0 0 0 0 2.5144 4.9749 -1.6581 C 0 0 0 0 0 0 2.9087 3.7194 -1.1571 C 0 0 0 0 0 0 -10.1390 4.9906 -1.3850 H 0 0 0 0 0 0 -10.1805 3.3717 -0.6797 H 0 0 0 0 0 0 -11.0240 4.6900 0.0995 H 0 0 0 0 0 0 -8.8713 4.2090 1.3229 H 0 0 0 0 0 0 -8.9538 5.8305 0.6820 H 0 0 0 0 0 0 -6.2847 4.9306 1.2788 H 0 0 0 0 0 0 -6.7095 6.3683 0.3724 H 0 0 0 0 0 0 -4.3555 5.6318 -0.0236 H 0 0 0 0 0 0 -5.2736 5.7125 -1.5096 H 0 0 0 0 0 0 -6.1838 3.3398 -2.4228 H 0 0 0 0 0 0 -5.7387 1.9341 -1.5108 H 0 0 0 0 0 0 -7.1149 2.6464 0.4124 H 0 0 0 0 0 0 -8.0801 2.6122 -1.0479 H 0 0 0 0 0 0 -4.2307 1.3030 -0.0495 H 0 0 0 0 0 0 -1.9794 0.3902 0.0738 H 0 0 0 0 0 0 -0.3617 4.1448 -1.3311 H 0 0 0 0 0 0 -2.6240 5.0703 -1.4670 H 0 0 0 0 0 0 1.0669 2.4223 -0.5752 H 0 0 0 0 0 0 3.6657 -0.8915 -1.9469 H 0 0 0 0 0 0 2.2834 -0.1398 -2.8849 H 0 0 0 0 0 0 2.3373 1.8331 -3.9512 H 0 0 0 0 0 0 1.6433 4.0340 -4.8231 H 0 0 0 0 0 0 1.7569 6.0532 -3.3725 H 0 0 0 0 0 0 2.5791 5.8525 -1.0307 H 0 0 0 0 0 0 3.2736 3.6459 -0.1419 H 0 0 0 0 0 0 -7.5985 4.5697 -0.3423 N 0 3 0 0 0 0 -7.7075 4.9685 -1.2636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 53 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04006482 > 17_S_15_20_19_18 > 20_R_22_17_19_21 > 51.1677 > 0.000121154 > 1 > 17_S_15_20_19_18 > 20_R_22_17_19_21 > 17_S_15_20_19_18 > 20_R_22_17_19_21 > ZINC04006482-3347 $$$$ ZINC04006941 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 3.9589 8.1786 -2.5840 C 0 0 0 0 0 0 3.8382 6.8119 -2.8971 C 0 0 0 0 0 0 2.9443 5.9985 -2.1739 C 0 0 0 0 0 0 2.1637 6.5458 -1.1299 C 0 0 0 0 0 0 2.2909 7.9207 -0.8236 C 0 0 0 0 0 0 3.1846 8.7325 -1.5477 C 0 0 0 0 0 0 1.1977 5.6491 -0.3534 C 0 0 0 0 0 0 1.1346 5.9735 1.1431 C 0 0 0 0 0 0 0.0731 6.7220 1.7078 C 0 0 0 0 0 0 0.0405 6.9796 3.0916 C 0 0 0 0 0 0 1.0678 6.4981 3.9237 C 0 0 0 0 0 0 2.1343 5.7663 3.3701 C 0 0 0 0 0 0 2.1688 5.5086 1.9865 C 0 0 0 0 0 0 -0.1315 5.5713 -0.9768 N 0 0 0 0 0 0 -1.0576 4.5863 -1.0879 C 0 0 0 0 0 0 -2.1217 5.0607 -1.7344 N 0 0 0 0 0 0 -1.8407 6.3766 -1.9844 N 0 0 0 0 0 0 -0.6705 6.6890 -1.5331 N 0 0 0 0 0 0 -0.9097 3.1267 -0.6174 C 0 0 0 0 0 0 0.1080 2.3551 -1.5076 C 0 0 0 0 0 0 0.3066 0.8890 -1.0691 C 0 0 0 0 0 0 0.7008 0.7884 0.4121 C 0 0 0 0 0 0 -0.2906 1.5323 1.3193 C 0 0 0 0 0 0 -0.4562 2.9963 0.8666 C 0 0 0 0 0 0 -3.3734 2.9496 0.1464 C 0 0 0 0 0 0 -4.6601 2.4533 -0.5123 C 0 0 0 0 0 0 -4.3427 2.5214 -2.0031 C 0 0 0 0 0 0 -2.8435 2.2099 -2.0928 C 0 0 0 0 0 0 4.6439 8.8038 -3.1393 H 0 0 0 0 0 0 4.4338 6.3912 -3.6950 H 0 0 0 0 0 0 2.8675 4.9532 -2.4329 H 0 0 0 0 0 0 1.7011 8.3662 -0.0350 H 0 0 0 0 0 0 3.2752 9.7830 -1.3092 H 0 0 0 0 0 0 1.6411 4.6599 -0.4222 H 0 0 0 0 0 0 -0.7186 7.1262 1.0928 H 0 0 0 0 0 0 -0.7660 7.5616 3.5158 H 0 0 0 0 0 0 1.0479 6.7067 4.9845 H 0 0 0 0 0 0 2.9336 5.4148 4.0079 H 0 0 0 0 0 0 3.0052 4.9604 1.5757 H 0 0 0 0 0 0 1.0807 2.8431 -1.4729 H 0 0 0 0 0 0 -0.1732 2.3903 -2.5607 H 0 0 0 0 0 0 1.0855 0.4282 -1.6802 H 0 0 0 0 0 0 -0.5927 0.3007 -1.2531 H 0 0 0 0 0 0 0.7687 -0.2597 0.7114 H 0 0 0 0 0 0 1.7026 1.2002 0.5517 H 0 0 0 0 0 0 -1.2470 1.0093 1.3415 H 0 0 0 0 0 0 0.0783 1.5097 2.3469 H 0 0 0 0 0 0 0.5164 3.4520 1.0126 H 0 0 0 0 0 0 -1.1238 3.5338 1.5420 H 0 0 0 0 0 0 -3.2751 2.5619 1.1613 H 0 0 0 0 0 0 -3.4043 4.0368 0.2230 H 0 0 0 0 0 0 -5.5316 3.0518 -0.2400 H 0 0 0 0 0 0 -4.8641 1.4216 -0.2200 H 0 0 0 0 0 0 -4.5296 3.5334 -2.3693 H 0 0 0 0 0 0 -4.9551 1.8431 -2.5999 H 0 0 0 0 0 0 -2.3836 2.7808 -2.9002 H 0 0 0 0 0 0 -2.6934 1.1559 -2.3307 H 0 0 0 0 0 0 -2.2726 2.4766 -0.7391 N 0 3 0 0 0 0 -2.0892 1.5460 -0.3948 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04006941 > 93.1214 > 6.58901e-05 > 1 > ZINC04006941-3348 $$$$ ZINC04007012 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.3525 0.7754 -0.2442 C 0 0 0 0 0 0 1.0835 1.5344 0.1177 C 0 0 0 0 0 0 1.1365 2.4545 0.9300 O 0 0 0 0 0 0 -0.0484 1.1196 -0.4766 N 0 0 0 0 0 0 -1.3537 1.6555 -0.3168 C 0 0 0 0 0 0 -1.5876 3.0289 -0.0721 C 0 0 0 0 0 0 -2.8991 3.5132 0.0825 C 0 0 0 0 0 0 -3.9955 2.6305 -0.0077 C 0 0 0 0 0 0 -3.7691 1.2657 -0.2885 C 0 0 0 0 0 0 -2.4549 0.7840 -0.4483 C 0 0 0 0 0 0 -5.4022 3.1515 0.2157 C 0 0 0 0 0 0 -5.7180 2.1664 2.4773 C 0 0 0 0 0 0 -5.8481 2.4917 3.9747 C 0 0 0 0 0 0 -7.0603 3.4016 4.2580 C 0 0 0 0 0 0 -6.9657 4.6582 3.3752 C 0 0 0 0 0 0 -6.8200 4.2928 1.8870 C 0 0 0 0 0 0 -7.1989 3.7658 5.7515 C 0 0 0 0 0 0 -7.3383 2.5462 6.6435 C 0 0 0 0 0 0 -8.5577 1.8374 6.6852 C 0 0 0 0 0 0 -8.6866 0.6990 7.5042 C 0 0 0 0 0 0 -7.5983 0.2659 8.2855 C 0 0 0 0 0 0 -6.3815 0.9733 8.2503 C 0 0 0 0 0 0 -6.2511 2.1121 7.4322 C 0 0 0 0 0 0 2.2797 -0.2667 0.0665 H 0 0 0 0 0 0 2.5314 0.8130 -1.3188 H 0 0 0 0 0 0 3.2143 1.2179 0.2568 H 0 0 0 0 0 0 0.0342 0.2914 -1.0454 H 0 0 0 0 0 0 -0.7625 3.7249 -0.0019 H 0 0 0 0 0 0 -3.0401 4.5684 0.2695 H 0 0 0 0 0 0 -4.5934 0.5720 -0.3807 H 0 0 0 0 0 0 -2.2971 -0.2654 -0.6557 H 0 0 0 0 0 0 -5.5078 4.0747 -0.3576 H 0 0 0 0 0 0 -6.1411 2.4533 -0.1826 H 0 0 0 0 0 0 -6.5646 1.5574 2.1543 H 0 0 0 0 0 0 -4.8234 1.5590 2.3316 H 0 0 0 0 0 0 -4.9335 2.9642 4.3375 H 0 0 0 0 0 0 -5.9411 1.5566 4.5306 H 0 0 0 0 0 0 -7.9631 2.8574 3.9731 H 0 0 0 0 0 0 -6.1225 5.2745 3.6931 H 0 0 0 0 0 0 -7.8564 5.2744 3.5135 H 0 0 0 0 0 0 -6.7155 5.2100 1.3042 H 0 0 0 0 0 0 -7.7279 3.7993 1.5340 H 0 0 0 0 0 0 -6.3430 4.3564 6.0825 H 0 0 0 0 0 0 -8.0749 4.3984 5.9056 H 0 0 0 0 0 0 -9.4027 2.1641 6.0965 H 0 0 0 0 0 0 -9.6227 0.1598 7.5403 H 0 0 0 0 0 0 -7.6995 -0.6044 8.9187 H 0 0 0 0 0 0 -5.5503 0.6443 8.8579 H 0 0 0 0 0 0 -5.3131 2.6483 7.4201 H 0 0 0 0 0 0 -5.6468 3.4079 1.6581 N 0 3 0 0 0 0 -4.8314 3.9111 1.9806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04007012 > 33.9192 > 6.45204e-05 > 1 > ZINC04007012-3349 $$$$ ZINC04007605 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -4.8593 11.7562 1.7474 C 0 0 0 0 0 0 -5.0521 10.9225 0.5617 N 0 0 0 0 0 0 -6.4546 10.6541 0.2484 C 0 0 0 0 0 0 -4.0234 10.4922 -0.2119 C 0 0 0 0 0 0 -2.6912 10.5327 0.2627 C 0 0 0 0 0 0 -1.6243 10.0753 -0.5339 C 0 0 0 0 0 0 -1.8656 9.5584 -1.8230 C 0 0 0 0 0 0 -3.1848 9.5386 -2.3145 C 0 0 0 0 0 0 -4.2515 9.9940 -1.5164 C 0 0 0 0 0 0 -0.7794 9.0460 -2.6658 C 0 0 0 0 0 0 0.1144 8.0951 -2.3321 C 0 0 0 0 0 0 0.1785 7.3194 -1.0240 C 0 0 0 0 0 0 -1.7567 5.8105 -1.4996 C 0 0 0 0 0 0 -1.9306 5.6637 -3.0221 C 0 0 0 0 0 0 -0.7977 4.9828 -3.5420 O 0 0 0 0 0 0 0.1268 5.0581 -0.0388 C 0 0 0 0 0 0 -0.0225 3.5798 -0.3538 C 0 0 0 0 0 0 0.8402 2.9656 -1.2882 C 0 0 0 0 0 0 0.6978 1.5973 -1.5884 C 0 0 0 0 0 0 -0.3020 0.8363 -0.9540 C 0 0 0 0 0 0 -1.1583 1.4420 -0.0154 C 0 0 0 0 0 0 -1.0189 2.8102 0.2867 C 0 0 0 0 0 0 -4.1191 12.5353 1.5595 H 0 0 0 0 0 0 -5.7784 12.2616 2.0479 H 0 0 0 0 0 0 -4.5195 11.1529 2.5900 H 0 0 0 0 0 0 -6.5935 9.6224 -0.0766 H 0 0 0 0 0 0 -7.1024 10.8025 1.1137 H 0 0 0 0 0 0 -6.8018 11.3162 -0.5462 H 0 0 0 0 0 0 -2.4672 10.9160 1.2468 H 0 0 0 0 0 0 -0.6179 10.1433 -0.1478 H 0 0 0 0 0 0 -3.3931 9.1749 -3.3103 H 0 0 0 0 0 0 -5.2474 9.9698 -1.9325 H 0 0 0 0 0 0 -0.6992 9.5032 -3.6437 H 0 0 0 0 0 0 0.8646 7.8331 -3.0669 H 0 0 0 0 0 0 -0.3784 7.8079 -0.2264 H 0 0 0 0 0 0 1.2238 7.3257 -0.7111 H 0 0 0 0 0 0 -2.1901 4.9254 -1.0341 H 0 0 0 0 0 0 -2.3332 6.6528 -1.1124 H 0 0 0 0 0 0 -2.8453 5.1128 -3.2509 H 0 0 0 0 0 0 -2.0199 6.6353 -3.5098 H 0 0 0 0 0 0 -0.9976 4.6767 -4.4222 H 0 0 0 0 0 0 -0.4272 5.3143 0.8662 H 0 0 0 0 0 0 1.1807 5.2324 0.1853 H 0 0 0 0 0 0 1.6178 3.5293 -1.7841 H 0 0 0 0 0 0 1.3583 1.1253 -2.3029 H 0 0 0 0 0 0 -0.4069 -0.2157 -1.1817 H 0 0 0 0 0 0 -1.9184 0.8505 0.4767 H 0 0 0 0 0 0 -1.6816 3.2530 1.0171 H 0 0 0 0 0 0 -0.3096 5.9221 -1.1664 N 0 3 2 0 0 0 0.1005 5.5161 -2.0069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04007605 > 49_S_13_16_12_50 > 24.7174 > 4.77309e-05 > 1 > 49_S_13_16_12_50 > 49_S_13_16_12_50 > ZINC04007605-3350 $$$$ ZINC04010761 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.3004 0.6589 12.0157 C 0 0 0 0 0 0 -4.4655 1.6959 11.5612 C 0 0 0 0 0 0 -4.2072 1.8404 10.1840 C 0 0 0 0 0 0 -4.7773 0.9553 9.2406 C 0 0 0 0 0 0 -5.6144 -0.0811 9.7136 C 0 0 0 0 0 0 -5.8751 -0.2307 11.0898 C 0 0 0 0 0 0 -4.5053 1.1098 7.7988 C 0 0 0 0 0 0 -5.5353 0.9570 6.8460 C 0 0 0 0 0 0 -5.2787 1.1055 5.4696 C 0 0 0 0 0 0 -3.9820 1.4182 5.0118 C 0 0 0 0 0 0 -2.9411 1.5609 5.9599 C 0 0 0 0 0 0 -3.2070 1.4117 7.3346 C 0 0 0 0 0 0 -3.7990 1.5351 3.6057 N 0 0 0 0 0 0 -2.7886 2.1125 2.9341 C 0 0 0 0 0 0 -1.8215 2.6791 3.4412 O 0 0 0 0 0 0 -2.8471 2.0883 1.4108 C 0 0 0 0 0 0 -0.5457 1.5800 0.5992 C 0 0 0 0 0 0 -0.5444 1.0792 -0.8581 C 0 0 0 0 0 0 0.3788 1.9054 -1.7694 C 0 0 0 0 0 0 -0.1257 3.3239 -2.0689 C 0 0 0 0 0 0 -0.4494 4.1644 -0.8211 C 0 0 0 0 0 0 -1.7412 3.7129 -0.1117 C 0 0 0 0 0 0 -5.4995 0.5461 13.0721 H 0 0 0 0 0 0 -4.0244 2.3825 12.2695 H 0 0 0 0 0 0 -3.5711 2.6480 9.8527 H 0 0 0 0 0 0 -6.0570 -0.7793 9.0185 H 0 0 0 0 0 0 -6.5148 -1.0299 11.4356 H 0 0 0 0 0 0 -6.5398 0.7323 7.1753 H 0 0 0 0 0 0 -6.0987 0.9825 4.7773 H 0 0 0 0 0 0 -1.9248 1.7752 5.6677 H 0 0 0 0 0 0 -2.3971 1.5186 8.0419 H 0 0 0 0 0 0 -4.5639 1.1677 3.0596 H 0 0 0 0 0 0 -3.6892 2.7114 1.1045 H 0 0 0 0 0 0 -3.0393 1.0796 1.0407 H 0 0 0 0 0 0 -0.6937 0.7355 1.2751 H 0 0 0 0 0 0 0.4413 1.9666 0.8587 H 0 0 0 0 0 0 -0.1630 0.0563 -0.8596 H 0 0 0 0 0 0 -1.5534 1.0122 -1.2677 H 0 0 0 0 0 0 1.3803 1.9547 -1.3376 H 0 0 0 0 0 0 0.5028 1.3785 -2.7178 H 0 0 0 0 0 0 0.6393 3.8406 -2.6522 H 0 0 0 0 0 0 -0.9982 3.2750 -2.7230 H 0 0 0 0 0 0 0.3999 4.2125 -0.1377 H 0 0 0 0 0 0 -0.6005 5.1911 -1.1605 H 0 0 0 0 0 0 -2.1727 4.5690 0.4106 H 0 0 0 0 0 0 -2.4803 3.4148 -0.8577 H 0 0 0 0 0 0 -1.5636 2.6281 0.8924 N 0 3 0 0 0 0 -1.2153 3.0718 1.7434 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04010761 > 30.3953 > 8.10531e-05 > 1 > ZINC04010761-3351 $$$$ ZINC04016707 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.2273 -3.3760 -2.1067 C 0 0 0 0 0 0 2.2517 -2.4358 -1.8099 O 0 0 0 0 0 0 1.9175 -1.3209 -1.0787 C 0 0 0 0 0 0 0.6032 -0.9879 -0.6813 C 0 0 0 0 0 0 0.3732 0.1828 0.0624 C 0 0 0 0 0 0 1.4244 1.0398 0.4266 C 0 0 0 0 0 0 2.7495 0.7162 0.0225 C 0 0 0 0 0 0 2.9768 -0.4691 -0.7198 C 0 0 0 0 0 0 3.8002 1.6015 0.3817 C 0 0 0 0 0 0 3.4718 2.7622 1.1176 C 0 0 0 0 0 0 2.1367 2.9789 1.4888 C 0 0 0 0 0 0 1.1457 2.1547 1.1236 N 0 0 0 0 0 0 5.2440 1.3781 -0.0643 C 0 0 1 0 0 0 5.4295 0.3063 0.0057 H 0 0 0 0 0 0 5.4279 1.8072 -1.5504 C 0 0 2 0 0 0 4.7539 1.1519 -2.1038 H 0 0 0 0 0 0 6.8346 1.5664 -2.1710 C 0 0 0 0 0 0 7.2230 2.7802 -3.0469 C 0 0 2 0 0 0 8.1796 2.6099 -3.5456 H 0 0 0 0 0 0 7.3179 3.9935 -2.0963 C 0 0 0 0 0 0 5.9406 4.2432 -1.4276 C 0 0 0 0 0 0 4.7530 3.3202 -3.3331 C 0 0 0 0 0 0 6.1013 3.0810 -4.0780 C 0 0 2 0 0 0 6.3676 4.0046 -4.5970 H 0 0 0 0 0 0 5.9861 2.0033 -5.1429 C 0 0 0 0 0 0 6.2064 2.2024 -6.4515 C 0 0 0 0 0 0 6.1606 2.0782 0.7712 O 0 0 0 0 0 0 7.1698 1.4256 1.3660 C 0 0 0 0 0 0 7.4445 0.2425 1.1802 O 0 0 0 0 0 0 7.9825 2.3308 2.2508 C 0 0 0 0 0 0 9.4913 2.2318 2.1493 C 0 0 0 0 0 0 8.7873 1.7041 3.3720 C 0 0 0 0 0 0 1.6577 -4.2193 -2.6471 H 0 0 0 0 0 0 0.7685 -3.7682 -1.1979 H 0 0 0 0 0 0 0.4555 -2.9388 -2.7415 H 0 0 0 0 0 0 -0.2423 -1.6121 -0.9312 H 0 0 0 0 0 0 -0.6315 0.4328 0.3701 H 0 0 0 0 0 0 3.9590 -0.7849 -1.0322 H 0 0 0 0 0 0 4.2205 3.4667 1.4547 H 0 0 0 0 0 0 1.8541 3.8438 2.0728 H 0 0 0 0 0 0 7.5962 1.4169 -1.4055 H 0 0 0 0 0 0 6.8400 0.6447 -2.7554 H 0 0 0 0 0 0 8.0818 3.8194 -1.3359 H 0 0 0 0 0 0 7.6403 4.8817 -2.6432 H 0 0 0 0 0 0 5.5667 5.2289 -1.7115 H 0 0 0 0 0 0 6.0373 4.2780 -0.3433 H 0 0 0 0 0 0 3.9852 2.6169 -3.6623 H 0 0 0 0 0 0 4.3626 4.3107 -3.5747 H 0 0 0 0 0 0 5.7078 1.0114 -4.8144 H 0 0 0 0 0 0 6.4896 3.1692 -6.8441 H 0 0 0 0 0 0 6.1087 1.3920 -7.1612 H 0 0 0 0 0 0 7.5745 3.3225 2.4353 H 0 0 0 0 0 0 9.9210 1.4968 1.4699 H 0 0 0 0 0 0 10.0668 3.1484 2.2627 H 0 0 0 0 0 0 8.8910 2.2723 4.2944 H 0 0 0 0 0 0 8.7495 0.6229 3.4992 H 0 0 0 0 0 0 4.9611 3.2008 -1.8602 N 0 3 1 0 0 0 4.0765 3.3612 -1.3920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 57 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04016707 > 13_S_27_15_9_14 > 15_S_57_13_17_16 > 18_S_23_17_20_19 > 23_R_22_18_25_24 > 57_S_15_22_21_58 > 35.1474 > 5.73255e-05 > 1 > 13_S_27_15_9_14 > 15_S_57_13_17_16 > 18_S_23_17_20_19 > 23_R_22_18_25_24 > 57_S_15_22_21_58 > 13_S_27_15_9_14 > 15_S_57_13_17_16 > 18_S_23_17_20_19 > 23_R_22_18_25_24 > 57_S_15_22_21_58 > ZINC04016707-3352 $$$$ ZINC04018672 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.8956 -7.8579 0.4294 C 0 0 0 0 0 0 4.9576 -7.7542 -0.7890 C 0 0 1 0 0 0 5.5092 -7.2639 -1.5939 H 0 0 0 0 0 0 4.5042 -9.1089 -1.3050 C 0 0 0 0 0 0 4.0290 -10.1065 -0.4208 C 0 0 0 0 0 0 3.5844 -11.3447 -0.9223 C 0 0 0 0 0 0 3.6087 -11.5956 -2.3064 C 0 0 0 0 0 0 4.0810 -10.6093 -3.1913 C 0 0 0 0 0 0 4.5267 -9.3699 -2.6939 C 0 0 0 0 0 0 3.9411 -5.5075 -0.2675 C 0 0 0 0 0 0 2.5817 -4.8109 -0.2148 C 0 0 0 0 0 0 1.5835 -5.5049 -0.3842 O 0 0 0 0 0 0 2.5562 -3.4827 0.0062 N 0 0 0 0 0 0 1.4237 -2.5995 0.0498 C 0 0 0 0 0 0 0.1174 -3.0467 0.3833 C 0 0 0 0 0 0 -0.9674 -2.1403 0.4356 C 0 0 0 0 0 0 0.4928 -0.3435 -0.1312 C 0 0 0 0 0 0 1.6134 -1.2129 -0.2068 C 0 0 0 0 0 0 2.8745 -0.6584 -0.5448 C 0 0 0 0 0 0 3.0054 0.7255 -0.7892 C 0 0 0 0 0 0 1.8848 1.5731 -0.7032 C 0 0 0 0 0 0 0.6260 1.0348 -0.3748 C 0 0 0 0 0 0 -2.2404 -2.5075 0.7370 N 0 0 0 0 0 0 -2.5898 -3.8476 1.2020 C 0 0 0 0 0 0 -3.3722 -1.5877 0.6253 C 0 0 0 0 0 0 6.7499 -8.4974 0.1981 H 0 0 0 0 0 0 6.3026 -6.8878 0.7157 H 0 0 0 0 0 0 5.4060 -8.2813 1.3067 H 0 0 0 0 0 0 4.0044 -9.9553 0.6488 H 0 0 0 0 0 0 3.2310 -12.1131 -0.2474 H 0 0 0 0 0 0 3.2745 -12.5508 -2.6894 H 0 0 0 0 0 0 4.1078 -10.8135 -4.2536 H 0 0 0 0 0 0 4.8942 -8.6368 -3.3990 H 0 0 0 0 0 0 4.5353 -5.0734 -1.0734 H 0 0 0 0 0 0 4.4729 -5.3463 0.6714 H 0 0 0 0 0 0 3.4494 -3.0220 0.0960 H 0 0 0 0 0 0 -0.0632 -4.0885 0.5972 H 0 0 0 0 0 0 3.7630 -1.2600 -0.6359 H 0 0 0 0 0 0 3.9682 1.1511 -1.0481 H 0 0 0 0 0 0 1.9908 2.6347 -0.8921 H 0 0 0 0 0 0 -0.2190 1.7075 -0.3184 H 0 0 0 0 0 0 -1.9289 -4.1601 2.0113 H 0 0 0 0 0 0 -3.6090 -3.8989 1.5875 H 0 0 0 0 0 0 -2.5061 -4.5679 0.3872 H 0 0 0 0 0 0 -3.3415 -1.0507 -0.3238 H 0 0 0 0 0 0 -4.3329 -2.1026 0.6671 H 0 0 0 0 0 0 -3.3490 -0.8569 1.4348 H 0 0 0 0 0 0 3.7462 -6.9587 -0.5062 N 0 3 0 0 0 0 3.2432 -7.3635 0.2704 H 0 0 0 0 0 0 3.1218 -7.0465 -1.2989 H 0 0 0 0 0 0 -0.7173 -0.8408 0.1775 N 0 3 0 0 0 0 -1.4934 -0.1807 0.2231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 23 1 0 0 0 16 51 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 51 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 48 1 51 1 M END > ZINC04018672 > 2_S_48_4_1_3 > 40.7119 > 0.000113862 > 1 > 2_S_48_4_1_3 > 2_S_48_4_1_3 > ZINC04018672-3353 $$$$ ZINC04019479 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -4.4316 -0.3349 -0.7166 C 0 0 0 0 0 0 -4.1571 1.0207 -0.0275 C 0 0 1 0 0 0 -4.4288 0.9083 1.0245 H 0 0 0 0 0 0 -2.6655 1.4818 -0.0583 C 0 0 0 0 0 0 -2.1459 1.7117 -1.5091 C 0 0 0 0 0 0 -0.6759 2.1835 -1.4886 C 0 0 0 0 0 0 0.2042 1.1097 -0.8176 C 0 0 0 0 0 0 -0.2769 0.8916 0.6310 C 0 0 0 0 0 0 -1.7465 0.4224 0.6194 C 0 0 0 0 0 0 -0.1572 2.2087 1.4204 C 0 0 0 0 0 0 -1.0356 3.2794 0.7464 C 0 0 0 0 0 0 -0.5614 3.5059 -0.7035 C 0 0 0 0 0 0 -2.5051 2.8128 0.7418 C 0 0 0 0 0 0 -6.4629 2.0294 -0.2473 C 0 0 2 0 0 0 -6.6237 1.6681 0.7699 H 0 0 0 0 0 0 -7.3864 1.3335 -1.2558 C 0 0 0 0 0 0 -8.3458 2.4445 -1.6682 C 0 0 0 0 0 0 -9.2681 2.2297 -2.4458 O 0 0 0 0 0 0 -8.0118 3.6151 -1.0962 N 0 0 0 0 0 0 -6.9310 3.4655 -0.3175 C 0 0 0 0 0 0 -6.2360 4.3402 0.1956 O 0 0 0 0 0 0 -8.6886 4.8599 -1.3064 C 0 0 0 0 0 0 -9.1001 5.2526 -2.6046 C 0 0 0 0 0 0 -9.7600 6.4797 -2.8064 C 0 0 0 0 0 0 -10.0166 7.3315 -1.7170 C 0 0 0 0 0 0 -9.6141 6.9542 -0.4233 C 0 0 0 0 0 0 -8.9554 5.7272 -0.2174 C 0 0 0 0 0 0 -3.8564 -1.1441 -0.2670 H 0 0 0 0 0 0 -5.4750 -0.6345 -0.6177 H 0 0 0 0 0 0 -4.1960 -0.3200 -1.7810 H 0 0 0 0 0 0 -2.7416 2.4552 -2.0386 H 0 0 0 0 0 0 -2.2063 0.7936 -2.0952 H 0 0 0 0 0 0 -0.3281 2.3414 -2.5110 H 0 0 0 0 0 0 0.1637 0.1748 -1.3787 H 0 0 0 0 0 0 1.2507 1.4202 -0.8243 H 0 0 0 0 0 0 0.3454 0.1309 1.1057 H 0 0 0 0 0 0 -1.7855 -0.5325 0.0953 H 0 0 0 0 0 0 -2.0737 0.2226 1.6412 H 0 0 0 0 0 0 0.8833 2.5371 1.4517 H 0 0 0 0 0 0 -0.4591 2.0613 2.4585 H 0 0 0 0 0 0 -0.9491 4.2140 1.3036 H 0 0 0 0 0 0 0.4721 3.8575 -0.7092 H 0 0 0 0 0 0 -1.1483 4.2907 -1.1827 H 0 0 0 0 0 0 -2.8407 2.6838 1.7728 H 0 0 0 0 0 0 -3.1070 3.6202 0.3244 H 0 0 0 0 0 0 -6.8676 0.9516 -2.1357 H 0 0 0 0 0 0 -7.9489 0.5163 -0.8016 H 0 0 0 0 0 0 -8.9243 4.6210 -3.4639 H 0 0 0 0 0 0 -10.0751 6.7677 -3.7995 H 0 0 0 0 0 0 -10.5256 8.2724 -1.8735 H 0 0 0 0 0 0 -9.8147 7.6088 0.4132 H 0 0 0 0 0 0 -8.6633 5.4683 0.7902 H 0 0 0 0 0 0 -5.0235 2.0770 -0.5993 N 0 3 0 0 0 0 -4.8766 2.1683 -1.5936 H 0 0 0 0 0 0 -4.7162 2.9538 -0.1830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 9 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 14 53 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC04019479 > 2_S_53_4_1_3 > 14_R_53_20_16_15 > 55.4767 > 9.99586e-05 > 1 > 2_S_53_4_1_3 > 14_R_53_20_16_15 > 2_S_53_4_1_3 > 14_R_53_20_16_15 > ZINC04019479-3354 $$$$ ZINC04021114 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 9.6564 4.4786 2.7661 C 0 0 0 0 0 0 8.6369 3.6951 2.1683 O 0 0 0 0 0 0 7.8773 2.9040 2.9451 C 0 0 0 0 0 0 8.0025 2.8231 4.1670 O 0 0 0 0 0 0 6.8554 2.1330 2.1745 C 0 0 0 0 0 0 6.0047 1.2394 2.8632 C 0 0 0 0 0 0 5.0328 0.4922 2.1709 C 0 0 0 0 0 0 4.8946 0.6343 0.7744 C 0 0 0 0 0 0 5.7445 1.5185 0.0763 C 0 0 0 0 0 0 6.7170 2.2630 0.7719 C 0 0 0 0 0 0 3.8286 -0.1505 0.0342 C 0 0 0 0 0 0 1.3828 -0.4523 -0.2320 C 0 0 0 0 0 0 0.0072 0.0285 0.2814 C 0 0 0 0 0 0 -0.1349 1.5002 0.0641 C 0 0 0 0 0 0 -1.2996 2.3413 0.0691 C 0 0 0 0 0 0 -2.6846 2.1289 0.2553 C 0 0 0 0 0 0 -3.5973 3.2023 0.1985 C 0 0 0 0 0 0 -3.1432 4.5128 -0.0454 C 0 0 0 0 0 0 -1.7697 4.7547 -0.2333 C 0 0 0 0 0 0 -0.8671 3.6804 -0.1750 C 0 0 0 0 0 0 0.5074 3.6125 -0.3153 N 0 0 0 0 0 0 1.0991 4.4113 -0.5016 H 0 0 0 0 0 0 0.9425 2.3059 -0.1713 C 0 0 0 0 0 0 2.3591 1.8392 -0.2728 C 0 0 0 0 0 0 9.2366 5.1742 3.4941 H 0 0 0 0 0 0 10.3871 3.8459 3.2720 H 0 0 0 0 0 0 10.1775 5.0572 2.0036 H 0 0 0 0 0 0 6.1051 1.1201 3.9347 H 0 0 0 0 0 0 4.4091 -0.1912 2.7305 H 0 0 0 0 0 0 5.6705 1.6340 -0.9964 H 0 0 0 0 0 0 7.3614 2.9314 0.2167 H 0 0 0 0 0 0 3.8497 -1.1775 0.4039 H 0 0 0 0 0 0 4.0637 -0.2000 -1.0309 H 0 0 0 0 0 0 1.5454 -1.4804 0.0962 H 0 0 0 0 0 0 1.3849 -0.4695 -1.3240 H 0 0 0 0 0 0 -0.1015 -0.1980 1.3433 H 0 0 0 0 0 0 -0.7927 -0.5129 -0.2268 H 0 0 0 0 0 0 -3.0542 1.1322 0.4435 H 0 0 0 0 0 0 -4.6546 3.0218 0.3428 H 0 0 0 0 0 0 -3.8506 5.3306 -0.0873 H 0 0 0 0 0 0 -1.4251 5.7613 -0.4192 H 0 0 0 0 0 0 3.0080 2.5096 0.2932 H 0 0 0 0 0 0 2.6807 1.8824 -1.3148 H 0 0 0 0 0 0 2.4835 0.4409 0.2404 N 0 3 2 0 0 0 2.3619 0.5210 1.2400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04021114 > 44_S_24_11_12_45 > 25.9333 > 0.00011131 > 1 > 44_S_24_11_12_45 > 44_S_24_11_12_45 > ZINC04021114-3355 $$$$ ZINC04021762 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.5763 -0.0334 0.0713 C 0 0 0 0 0 0 -2.5337 1.4767 0.2582 C 0 0 0 0 0 0 -3.2897 2.0108 1.0659 O 0 0 0 0 0 0 -1.6284 2.1429 -0.4789 N 0 0 0 0 0 0 -1.3914 3.5428 -0.4956 C 0 0 0 0 0 0 -0.0833 3.9966 -0.7647 C 0 0 0 0 0 0 0.2042 5.3756 -0.7824 C 0 0 0 0 0 0 -0.8202 6.3171 -0.5435 C 0 0 0 0 0 0 -2.1380 5.8686 -0.3166 C 0 0 0 0 0 0 -2.4215 4.4911 -0.2939 C 0 0 0 0 0 0 -0.5141 7.8020 -0.5103 C 0 0 0 0 0 0 0.6180 7.8067 1.7058 C 0 0 0 0 0 0 0.4951 8.2562 3.1727 C 0 0 0 0 0 0 0.3502 9.7841 3.3053 C 0 0 0 0 0 0 -0.7920 10.2824 2.3997 C 0 0 0 0 0 0 -0.6390 9.7919 0.9489 C 0 0 0 0 0 0 1.6633 10.5145 3.0330 C 0 0 0 0 0 0 2.1110 11.2052 4.0919 C 0 0 0 0 0 0 1.1743 11.0277 5.1851 C 0 0 0 0 0 0 0.1385 10.2007 4.7483 C 0 0 0 0 0 0 -0.9216 9.8527 5.6070 C 0 0 0 0 0 0 -0.9088 10.3643 6.9238 C 0 0 0 0 0 0 0.1439 11.2033 7.3620 C 0 0 0 0 0 0 1.2019 11.5446 6.4908 C 0 0 0 0 0 0 -2.7724 -0.2880 -0.9702 H 0 0 0 0 0 0 -1.6322 -0.4857 0.3748 H 0 0 0 0 0 0 -3.3702 -0.4680 0.6799 H 0 0 0 0 0 0 -1.0052 1.5715 -1.0277 H 0 0 0 0 0 0 0.7132 3.2871 -0.9424 H 0 0 0 0 0 0 1.2188 5.6939 -0.9776 H 0 0 0 0 0 0 -2.9500 6.5642 -0.1576 H 0 0 0 0 0 0 -3.4400 4.1703 -0.1209 H 0 0 0 0 0 0 0.4427 8.0105 -0.9931 H 0 0 0 0 0 0 -1.2774 8.3103 -1.1027 H 0 0 0 0 0 0 0.6521 6.7165 1.6825 H 0 0 0 0 0 0 1.5624 8.1547 1.2839 H 0 0 0 0 0 0 1.3600 7.9119 3.7437 H 0 0 0 0 0 0 -0.3686 7.7660 3.6255 H 0 0 0 0 0 0 -0.8384 11.3733 2.4239 H 0 0 0 0 0 0 -1.7489 9.9389 2.7962 H 0 0 0 0 0 0 0.2352 10.2537 0.4862 H 0 0 0 0 0 0 -1.5054 10.1211 0.3724 H 0 0 0 0 0 0 2.1756 10.4754 2.0833 H 0 0 0 0 0 0 3.0091 11.8029 4.1630 H 0 0 0 0 0 0 -1.7272 9.2126 5.2799 H 0 0 0 0 0 0 -1.7090 10.1142 7.6063 H 0 0 0 0 0 0 0.1389 11.5862 8.3728 H 0 0 0 0 0 0 2.0073 12.1843 6.8224 H 0 0 0 0 0 0 -0.5194 8.3105 0.8855 N 0 3 0 0 0 0 -1.3589 7.9294 1.3011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04021762 > 49.2196 > 5.32907e-05 > 1 > ZINC04021762-3356 $$$$ ZINC04021844 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.9055 1.6055 0.8147 C 0 0 0 0 0 0 -8.1255 1.5280 2.1302 C 0 0 0 0 0 0 -6.8081 1.0714 1.8675 O 0 0 0 0 0 0 -5.9487 0.9175 2.8878 C 0 0 0 0 0 0 -6.2275 1.1799 4.0557 O 0 0 0 0 0 0 -4.7069 0.4345 2.4384 N 0 0 0 0 0 0 -3.6295 0.1519 3.3966 C 0 0 0 0 0 0 -2.3367 0.8867 3.0044 C 0 0 0 0 0 0 -1.9209 0.5635 1.5589 C 0 0 0 0 0 0 -3.0937 0.8618 0.6014 C 0 0 0 0 0 0 -4.3800 0.1333 1.0324 C 0 0 0 0 0 0 0.0571 0.8172 0.0415 C 0 0 1 0 0 0 0.8415 1.9711 -0.5556 C 0 0 0 0 0 0 0.3222 3.0916 -1.2326 C 0 0 0 0 0 0 1.2292 4.0724 -1.6905 C 0 0 0 0 0 0 2.6197 3.9239 -1.4752 C 0 0 0 0 0 0 3.1276 2.7887 -0.8065 C 0 0 0 0 0 0 2.2174 1.8177 -0.3548 C 0 0 0 0 0 0 2.4400 0.5492 0.3225 C 0 0 0 0 0 0 1.1980 -0.0632 0.5295 C 0 0 0 0 0 0 1.1069 -1.3385 1.1217 C 0 0 0 0 0 0 2.3010 -1.9752 1.5252 C 0 0 0 0 0 0 3.5534 -1.3474 1.3306 C 0 0 0 0 0 0 3.6337 -0.0771 0.7203 C 0 0 0 0 0 0 -8.4335 2.2964 0.1160 H 0 0 0 0 0 0 -8.9663 0.6282 0.3352 H 0 0 0 0 0 0 -9.9239 1.9533 0.9898 H 0 0 0 0 0 0 -8.6229 0.8467 2.8223 H 0 0 0 0 0 0 -8.0903 2.5095 2.6055 H 0 0 0 0 0 0 -3.4644 -0.9265 3.4193 H 0 0 0 0 0 0 -3.9033 0.4281 4.4173 H 0 0 0 0 0 0 -1.5455 0.6105 3.7040 H 0 0 0 0 0 0 -2.4957 1.9601 3.1262 H 0 0 0 0 0 0 -1.6935 -0.5025 1.5121 H 0 0 0 0 0 0 -3.2960 1.9343 0.5731 H 0 0 0 0 0 0 -2.8531 0.5677 -0.4211 H 0 0 0 0 0 0 -4.2500 -0.9464 0.9422 H 0 0 0 0 0 0 -5.1748 0.3868 0.3299 H 0 0 0 0 0 0 -0.5477 0.3252 -0.7217 H 0 0 0 0 0 0 -0.7367 3.2100 -1.4146 H 0 0 0 0 0 0 0.8643 4.9437 -2.2180 H 0 0 0 0 0 0 3.3023 4.6808 -1.8372 H 0 0 0 0 0 0 4.1917 2.6679 -0.6578 H 0 0 0 0 0 0 0.1611 -1.8402 1.2639 H 0 0 0 0 0 0 2.2645 -2.9561 1.9803 H 0 0 0 0 0 0 4.4597 -1.8508 1.6389 H 0 0 0 0 0 0 4.5928 0.3936 0.5538 H 0 0 0 0 0 0 -0.7080 1.3274 1.1927 N 0 3 0 0 0 0 -0.0581 1.3250 1.9663 H 0 0 0 0 0 0 -0.9574 2.2857 0.9991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 48 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC04021844 > 12_ANS_13_20_39_48 > 42.0508 > 9.09108e-05 > 1 > 12_ANS_13_20_39_48 > 12_ANS_13_20_39_48 > ZINC04021844-3357 $$$$ ZINC04021953 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.0677 1.5917 0.0959 C 0 0 0 0 0 0 -0.6555 1.9230 1.3874 C 0 0 0 0 0 0 -0.2126 1.8429 2.6469 C 0 0 0 0 0 0 -1.3068 2.2080 3.5309 C 0 0 0 0 0 0 -1.2455 2.3013 4.7550 O 0 0 0 0 0 0 -2.3552 2.4936 2.7268 N 0 0 0 0 0 0 -1.9640 2.3303 1.3930 N 0 0 0 0 0 0 -2.5323 3.3207 0.4786 C 0 0 0 0 0 0 -3.7166 2.6494 3.1249 C 0 0 0 0 0 0 -4.0590 3.4664 4.2274 C 0 0 0 0 0 0 -5.4070 3.6293 4.6017 C 0 0 0 0 0 0 -6.4241 2.9803 3.8768 C 0 0 0 0 0 0 -6.0929 2.1665 2.7772 C 0 0 0 0 0 0 -4.7455 2.0024 2.4017 C 0 0 0 0 0 0 1.1268 1.3289 3.1502 C 0 0 0 0 0 0 1.8063 3.3657 4.3977 C 0 0 0 0 0 0 3.5170 1.8482 3.4527 C 0 0 0 0 0 0 4.6227 2.8522 3.0746 C 0 0 0 0 0 0 5.9940 2.2184 3.1770 C 0 0 0 0 0 0 6.6843 2.2188 4.4083 C 0 0 0 0 0 0 7.9539 1.6177 4.5061 C 0 0 0 0 0 0 8.5382 1.0153 3.3759 C 0 0 0 0 0 0 7.8537 1.0155 2.1457 C 0 0 0 0 0 0 6.5839 1.6158 2.0448 C 0 0 0 0 0 0 0.4884 0.5865 0.1377 H 0 0 0 0 0 0 0.8746 2.2999 -0.0918 H 0 0 0 0 0 0 -0.6118 1.6208 -0.7573 H 0 0 0 0 0 0 -3.3839 2.8959 -0.0540 H 0 0 0 0 0 0 -2.8751 4.2144 1.0027 H 0 0 0 0 0 0 -1.8027 3.6391 -0.2664 H 0 0 0 0 0 0 -3.2936 3.9741 4.7961 H 0 0 0 0 0 0 -5.6624 4.2522 5.4473 H 0 0 0 0 0 0 -7.4585 3.1044 4.1662 H 0 0 0 0 0 0 -6.8745 1.6653 2.2238 H 0 0 0 0 0 0 -4.5086 1.3671 1.5606 H 0 0 0 0 0 0 0.9857 0.7916 4.0908 H 0 0 0 0 0 0 1.4734 0.5886 2.4278 H 0 0 0 0 0 0 1.6815 2.8527 5.3533 H 0 0 0 0 0 0 2.5741 4.1277 4.5282 H 0 0 0 0 0 0 0.8822 3.9030 4.1846 H 0 0 0 0 0 0 3.6660 1.4792 4.4697 H 0 0 0 0 0 0 3.6317 0.9810 2.7994 H 0 0 0 0 0 0 4.4812 3.2186 2.0565 H 0 0 0 0 0 0 4.6121 3.7296 3.7216 H 0 0 0 0 0 0 6.2552 2.6804 5.2862 H 0 0 0 0 0 0 8.4855 1.6205 5.4476 H 0 0 0 0 0 0 9.5146 0.5572 3.4514 H 0 0 0 0 0 0 8.3087 0.5570 1.2788 H 0 0 0 0 0 0 6.0775 1.6098 1.0902 H 0 0 0 0 0 0 2.1443 2.4068 3.3103 N 0 3 1 0 0 0 2.1388 2.9233 2.4412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 50 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04021953 > 50_S_15_17_16_51 > 63.9502 > 8.13694e-05 > 1 > 50_S_15_17_16_51 > 50_S_15_17_16_51 > ZINC04021953-3358 $$$$ ZINC04022233 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 12.2081 3.9156 1.3297 C 0 0 0 0 0 0 11.6376 3.5478 -0.0429 C 0 0 0 0 0 0 10.2643 3.2192 0.0935 O 0 0 0 0 0 0 9.5634 2.8536 -0.9920 C 0 0 0 0 0 0 10.0383 2.8117 -2.1249 O 0 0 0 0 0 0 8.2333 2.5439 -0.6579 N 0 0 0 0 0 0 7.2952 2.0824 -1.6892 C 0 0 0 0 0 0 6.0309 2.9579 -1.7160 C 0 0 0 0 0 0 5.3679 3.0407 -0.3250 C 0 0 0 0 0 0 6.4067 3.4992 0.7165 C 0 0 0 0 0 0 7.6671 2.6153 0.7010 C 0 0 0 0 0 0 2.9774 3.5176 -1.0181 C 0 0 1 0 0 0 3.2189 3.1168 -2.0011 H 0 0 0 0 0 0 2.2678 2.3710 -0.2656 C 0 0 0 0 0 0 2.1186 4.7663 -1.2248 C 0 0 0 0 0 0 1.0576 5.0469 -0.3278 C 0 0 0 0 0 0 0.2773 6.2066 -0.4688 C 0 0 0 0 0 0 0.5502 7.1142 -1.5029 C 0 0 0 0 0 0 1.6039 6.8646 -2.4011 C 0 0 0 0 0 0 2.3970 5.6902 -2.2764 C 0 0 0 0 0 0 3.4488 5.4925 -3.2101 C 0 0 0 0 0 0 3.6996 6.4321 -4.2280 C 0 0 0 0 0 0 2.9069 7.5866 -4.3356 C 0 0 0 0 0 0 1.8599 7.8008 -3.4236 C 0 0 0 0 0 0 13.2651 4.1716 1.2525 H 0 0 0 0 0 0 11.6883 4.7737 1.7561 H 0 0 0 0 0 0 12.1181 3.0839 2.0289 H 0 0 0 0 0 0 12.1820 2.6995 -0.4611 H 0 0 0 0 0 0 11.7525 4.3837 -0.7348 H 0 0 0 0 0 0 7.0359 1.0441 -1.4767 H 0 0 0 0 0 0 7.7480 2.0738 -2.6832 H 0 0 0 0 0 0 5.3478 2.5447 -2.4585 H 0 0 0 0 0 0 6.3054 3.9546 -2.0669 H 0 0 0 0 0 0 5.0368 2.0424 -0.0353 H 0 0 0 0 0 0 6.7059 4.5317 0.5250 H 0 0 0 0 0 0 5.9765 3.4844 1.7195 H 0 0 0 0 0 0 7.4202 1.6005 1.0169 H 0 0 0 0 0 0 8.3646 2.9885 1.4518 H 0 0 0 0 0 0 2.8539 1.4518 -0.2803 H 0 0 0 0 0 0 2.0673 2.6075 0.7798 H 0 0 0 0 0 0 1.3142 2.1318 -0.7403 H 0 0 0 0 0 0 0.8049 4.3850 0.4867 H 0 0 0 0 0 0 -0.5360 6.4043 0.2163 H 0 0 0 0 0 0 -0.0557 8.0044 -1.6032 H 0 0 0 0 0 0 4.0876 4.6259 -3.2003 H 0 0 0 0 0 0 4.4977 6.2671 -4.9389 H 0 0 0 0 0 0 3.0960 8.3060 -5.1206 H 0 0 0 0 0 0 1.2523 8.6904 -3.5165 H 0 0 0 0 0 0 4.2044 3.9603 -0.3166 N 0 3 0 0 0 0 4.4840 4.8354 -0.7397 H 0 0 0 0 0 0 3.9437 4.1613 0.6377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 49 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC04022233 > 12_S_49_15_14_13 > 35.2155 > 9.78903e-05 > 1 > 12_S_49_15_14_13 > 12_S_49_15_14_13 > ZINC04022233-3359 $$$$ ZINC04022613 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.4174 9.7895 -1.3229 C 0 0 0 0 0 0 0.9822 9.2414 -1.1572 C 0 0 1 0 0 0 0.6195 9.5342 -0.1690 H 0 0 0 0 0 0 0.0316 9.9084 -2.1889 C 0 0 0 0 0 0 -0.0532 11.4446 -2.1087 C 0 0 0 0 0 0 -1.1808 11.9671 -2.9749 C 0 0 0 0 0 0 -0.9351 12.3495 -4.3112 C 0 0 0 0 0 0 -1.9906 12.8145 -5.1203 C 0 0 0 0 0 0 -3.2959 12.8943 -4.5966 C 0 0 0 0 0 0 -3.5425 12.5173 -3.2640 C 0 0 0 0 0 0 -2.4884 12.0578 -2.4523 C 0 0 0 0 0 0 -4.3305 13.3323 -5.3664 O 0 0 0 0 0 0 1.4908 7.1222 0.0480 C 0 0 0 0 0 0 1.5945 5.5829 -0.0266 C 0 0 0 0 0 0 0.3522 4.9494 -0.4787 N 0 0 0 0 0 0 -0.1918 5.5481 -1.7009 C 0 0 0 0 0 0 -0.2865 7.0899 -1.6365 C 0 0 0 0 0 0 -0.0779 3.7490 0.0013 C 0 0 0 0 0 0 -1.4307 3.3316 -0.0527 C 0 0 0 0 0 0 -1.8011 2.0703 0.4634 C 0 0 0 0 0 0 -0.8139 1.2400 1.0252 C 0 0 0 0 0 0 0.5179 1.6877 1.0602 C 0 0 0 0 0 0 2.4517 10.8695 -1.1726 H 0 0 0 0 0 0 3.1243 9.3814 -0.6017 H 0 0 0 0 0 0 2.8141 9.5962 -2.3210 H 0 0 0 0 0 0 0.3028 9.6271 -3.2082 H 0 0 0 0 0 0 -0.9879 9.5568 -2.0274 H 0 0 0 0 0 0 -0.2228 11.7724 -1.0816 H 0 0 0 0 0 0 0.8774 11.9128 -2.4327 H 0 0 0 0 0 0 0.0608 12.2965 -4.7267 H 0 0 0 0 0 0 -1.7900 13.1078 -6.1409 H 0 0 0 0 0 0 -4.5446 12.5912 -2.8652 H 0 0 0 0 0 0 -2.6974 11.7843 -1.4288 H 0 0 0 0 0 0 -4.0792 13.6967 -6.2020 H 0 0 0 0 0 0 0.8185 7.3962 0.8643 H 0 0 0 0 0 0 2.4693 7.5183 0.3200 H 0 0 0 0 0 0 1.8683 5.2118 0.9632 H 0 0 0 0 0 0 2.4025 5.2884 -0.6989 H 0 0 0 0 0 0 0.4539 5.2542 -2.5308 H 0 0 0 0 0 0 -1.1731 5.1414 -1.9454 H 0 0 0 0 0 0 -1.0802 7.3810 -0.9449 H 0 0 0 0 0 0 -0.5879 7.4319 -2.6280 H 0 0 0 0 0 0 -2.2141 3.9535 -0.4612 H 0 0 0 0 0 0 -2.8316 1.7400 0.4333 H 0 0 0 0 0 0 -1.0768 0.2662 1.4255 H 0 0 0 0 0 0 1.3331 1.1007 1.4722 H 0 0 0 0 0 0 0.9956 7.7360 -1.2200 N 0 3 0 0 0 0 1.6668 7.5180 -1.9459 H 0 0 0 0 0 0 0.8278 2.9069 0.5561 N 0 3 0 0 0 0 1.8153 3.1661 0.5947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 47 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 49 2 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC04022613 > 2_S_47_4_1_3 > 121.078 > 9.53315e-05 > 1 > 2_S_47_4_1_3 > 2_S_47_4_1_3 > ZINC04022613-3360 $$$$ ZINC04022624 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 7.9673 11.0345 -0.6524 C 0 0 0 0 0 0 7.1906 10.6395 -1.9116 C 0 0 0 0 0 0 6.6600 9.3346 -1.7441 O 0 0 0 0 0 0 5.9454 8.7811 -2.7372 C 0 0 0 0 0 0 5.6927 9.3558 -3.7940 O 0 0 0 0 0 0 5.5257 7.4827 -2.3991 N 0 0 0 0 0 0 4.7601 6.6746 -3.3567 C 0 0 0 0 0 0 3.4417 6.1903 -2.7312 C 0 0 0 0 0 0 3.6806 5.4349 -1.4109 C 0 0 0 0 0 0 4.5215 6.3108 -0.4564 C 0 0 0 0 0 0 5.8178 6.8088 -1.1214 C 0 0 0 0 0 0 2.4089 3.9953 0.2277 C 0 0 0 0 0 0 1.1506 3.1457 0.1001 C 0 0 0 0 0 0 1.1679 2.0258 -0.7634 C 0 0 0 0 0 0 0.0145 1.2368 -0.9344 C 0 0 0 0 0 0 -1.1680 1.5595 -0.2447 C 0 0 0 0 0 0 -1.1958 2.6693 0.6190 C 0 0 0 0 0 0 -0.0438 3.4605 0.7913 C 0 0 0 0 0 0 2.6482 4.5957 1.6116 C 0 0 0 0 0 0 1.9891 5.7772 2.0332 C 0 0 0 0 0 0 2.2568 6.3263 3.3018 C 0 0 0 0 0 0 3.1827 5.7041 4.1588 C 0 0 0 0 0 0 3.8389 4.5289 3.7500 C 0 0 0 0 0 0 3.5732 3.9770 2.4824 C 0 0 0 0 0 0 7.3217 11.0337 0.2259 H 0 0 0 0 0 0 8.7919 10.3459 -0.4667 H 0 0 0 0 0 0 8.3874 12.0353 -0.7559 H 0 0 0 0 0 0 7.8483 10.6634 -2.7820 H 0 0 0 0 0 0 6.3816 11.3489 -2.0931 H 0 0 0 0 0 0 5.3750 5.8257 -3.6597 H 0 0 0 0 0 0 4.5426 7.2226 -4.2763 H 0 0 0 0 0 0 2.9212 5.5557 -3.4507 H 0 0 0 0 0 0 2.7994 7.0573 -2.5633 H 0 0 0 0 0 0 4.2487 4.5332 -1.6493 H 0 0 0 0 0 0 3.9434 7.1755 -0.1251 H 0 0 0 0 0 0 4.7940 5.7605 0.4446 H 0 0 0 0 0 0 6.4807 5.9675 -1.3293 H 0 0 0 0 0 0 6.3586 7.4303 -0.4066 H 0 0 0 0 0 0 3.2463 3.3263 0.0183 H 0 0 0 0 0 0 2.0645 1.7471 -1.2999 H 0 0 0 0 0 0 0.0333 0.3759 -1.5894 H 0 0 0 0 0 0 -2.0525 0.9495 -0.3705 H 0 0 0 0 0 0 -2.1041 2.9068 1.1565 H 0 0 0 0 0 0 -0.1044 4.2953 1.4733 H 0 0 0 0 0 0 1.2619 6.2753 1.4093 H 0 0 0 0 0 0 1.7484 7.2238 3.6278 H 0 0 0 0 0 0 3.3843 6.1236 5.1353 H 0 0 0 0 0 0 4.5438 4.0489 4.4156 H 0 0 0 0 0 0 4.0863 3.0696 2.1946 H 0 0 0 0 0 0 2.3796 5.0337 -0.8218 N 0 3 0 0 0 0 1.8157 4.6376 -1.5602 H 0 0 0 0 0 0 1.8958 5.8393 -0.4578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 39 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC04022624 > 31.8967 > 5.47392e-05 > 1 > ZINC04022624-3361 $$$$ ZINC04024566 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.8867 4.4491 0.7633 C 0 0 0 0 0 0 0.8514 3.4792 0.6842 O 0 0 0 0 0 0 1.2034 2.1572 0.5357 C 0 0 0 0 0 0 0.1538 1.2185 0.5318 C 0 0 0 0 0 0 0.4131 -0.1569 0.3831 C 0 0 0 0 0 0 1.7391 -0.6124 0.2281 C 0 0 0 0 0 0 2.7990 0.3195 0.2389 C 0 0 0 0 0 0 2.5343 1.6948 0.3900 C 0 0 0 0 0 0 2.0163 -2.0924 0.0436 C 0 0 0 0 0 0 2.5994 -1.9710 -2.3733 C 0 0 0 0 0 0 2.1502 -2.3652 -3.7911 C 0 0 0 0 0 0 2.0384 -3.8925 -3.9330 C 0 0 0 0 0 0 1.0943 -4.4315 -2.8460 C 0 0 0 0 0 0 1.5588 -4.0085 -1.4437 C 0 0 0 0 0 0 1.5789 -4.3206 -5.3002 C 0 0 0 0 0 0 0.9634 -3.5587 -6.3375 C 0 0 0 0 0 0 0.7744 -4.4585 -7.3505 C 0 0 0 0 0 0 1.2480 -5.6647 -6.8874 N 0 0 0 0 0 0 1.2315 -6.5336 -7.4068 H 0 0 0 0 0 0 1.7387 -5.5883 -5.6350 N 0 0 0 0 0 0 0.1941 -4.3064 -8.6839 C 0 0 0 0 0 0 -0.6504 -3.2121 -8.9697 C 0 0 0 0 0 0 -1.2217 -3.0506 -10.2476 C 0 0 0 0 0 0 -0.9546 -3.9881 -11.2741 C 0 0 0 0 0 0 -0.1098 -5.0775 -10.9906 C 0 0 0 0 0 0 0.4592 -5.2377 -9.7126 C 0 0 0 0 0 0 -1.4663 -3.9125 -12.5499 O 0 0 0 0 0 0 -2.3219 -2.8245 -12.8683 C 0 0 0 0 0 0 1.4453 5.4351 0.9094 H 0 0 0 0 0 0 2.5501 4.2576 1.6079 H 0 0 0 0 0 0 2.4721 4.4841 -0.1564 H 0 0 0 0 0 0 -0.8627 1.5671 0.6532 H 0 0 0 0 0 0 -0.4197 -0.8457 0.4001 H 0 0 0 0 0 0 3.8256 -0.0037 0.1365 H 0 0 0 0 0 0 3.3692 2.3801 0.3948 H 0 0 0 0 0 0 3.0574 -2.3211 0.2806 H 0 0 0 0 0 0 1.4084 -2.6359 0.7697 H 0 0 0 0 0 0 2.6289 -0.8822 -2.3099 H 0 0 0 0 0 0 3.6180 -2.3213 -2.1949 H 0 0 0 0 0 0 2.8604 -1.9796 -4.5252 H 0 0 0 0 0 0 1.1918 -1.8953 -4.0183 H 0 0 0 0 0 0 3.0301 -4.3190 -3.7673 H 0 0 0 0 0 0 1.0546 -5.5214 -2.9046 H 0 0 0 0 0 0 0.0764 -4.0851 -3.0330 H 0 0 0 0 0 0 2.5171 -4.4788 -1.2134 H 0 0 0 0 0 0 0.8440 -4.3780 -0.7060 H 0 0 0 0 0 0 0.7093 -2.5100 -6.3523 H 0 0 0 0 0 0 -0.8729 -2.4867 -8.2021 H 0 0 0 0 0 0 -1.8630 -2.1990 -10.4159 H 0 0 0 0 0 0 0.1045 -5.7966 -11.7683 H 0 0 0 0 0 0 1.1114 -6.0803 -9.5409 H 0 0 0 0 0 0 -3.2196 -2.8284 -12.2487 H 0 0 0 0 0 0 -1.8092 -1.8681 -12.7577 H 0 0 0 0 0 0 -2.6394 -2.9092 -13.9077 H 0 0 0 0 0 0 1.6853 -2.5301 -1.3366 N 0 3 0 0 0 0 0.7699 -2.1438 -1.5236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 55 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04024566 > 27.7553 > 6.80372e-05 > 1 > ZINC04024566-3362 $$$$ ZINC04024566 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.6902 4.4962 0.6908 C 0 0 0 0 0 0 0.7057 3.4730 0.6402 O 0 0 0 0 0 0 1.1230 2.1698 0.4949 C 0 0 0 0 0 0 0.1237 1.1780 0.5187 C 0 0 0 0 0 0 0.4511 -0.1833 0.3755 C 0 0 0 0 0 0 1.7957 -0.5709 0.1979 C 0 0 0 0 0 0 2.8059 0.4146 0.1810 C 0 0 0 0 0 0 2.4731 1.7757 0.3268 C 0 0 0 0 0 0 2.1456 -2.0359 0.0190 C 0 0 0 0 0 0 2.6688 -1.9068 -2.4110 C 0 0 0 0 0 0 2.1983 -2.3292 -3.8137 C 0 0 0 0 0 0 2.1497 -3.8613 -3.9675 C 0 0 0 0 0 0 1.2812 -4.4448 -2.8381 C 0 0 0 0 0 0 1.7586 -3.9852 -1.4483 C 0 0 0 0 0 0 1.6627 -4.2917 -5.3166 C 0 0 0 0 0 0 1.0167 -3.6095 -6.3114 C 0 0 0 0 0 0 0.7940 -4.5721 -7.3431 C 0 0 0 0 0 0 1.2707 -5.7596 -6.9917 N 0 0 0 0 0 0 2.2416 -6.3526 -5.2845 H 0 0 0 0 0 0 1.7966 -5.5838 -5.7694 N 0 0 0 0 0 0 0.1372 -4.3875 -8.6473 C 0 0 0 0 0 0 -0.2839 -3.1044 -9.0616 C 0 0 0 0 0 0 -0.9165 -2.9175 -10.3072 C 0 0 0 0 0 0 -1.1428 -4.0182 -11.1689 C 0 0 0 0 0 0 -0.7236 -5.2967 -10.7557 C 0 0 0 0 0 0 -0.0910 -5.4821 -9.5114 C 0 0 0 0 0 0 -1.7525 -3.9296 -12.4007 O 0 0 0 0 0 0 -2.1726 -2.6508 -12.8525 C 0 0 0 0 0 0 1.2007 5.4591 0.8376 H 0 0 0 0 0 0 2.3789 4.3474 1.5236 H 0 0 0 0 0 0 2.2549 4.5533 -0.2406 H 0 0 0 0 0 0 -0.9070 1.4748 0.6573 H 0 0 0 0 0 0 -0.3448 -0.9135 0.4144 H 0 0 0 0 0 0 3.8459 0.1447 0.0614 H 0 0 0 0 0 0 3.2710 2.5036 0.3103 H 0 0 0 0 0 0 3.2020 -2.2079 0.2353 H 0 0 0 0 0 0 1.5822 -2.6035 0.7623 H 0 0 0 0 0 0 2.6485 -0.8174 -2.3533 H 0 0 0 0 0 0 3.7072 -2.2075 -2.2583 H 0 0 0 0 0 0 2.8656 -1.9058 -4.5672 H 0 0 0 0 0 0 1.2132 -1.9020 -4.0103 H 0 0 0 0 0 0 3.1668 -4.2406 -3.8492 H 0 0 0 0 0 0 1.2942 -5.5354 -2.8847 H 0 0 0 0 0 0 0.2395 -4.1543 -2.9896 H 0 0 0 0 0 0 2.7463 -4.4007 -1.2379 H 0 0 0 0 0 0 1.0833 -4.3862 -0.6899 H 0 0 0 0 0 0 0.7327 -2.5690 -6.3189 H 0 0 0 0 0 0 -0.1225 -2.2465 -8.4284 H 0 0 0 0 0 0 -1.2189 -1.9185 -10.5806 H 0 0 0 0 0 0 -0.8892 -6.1454 -11.4033 H 0 0 0 0 0 0 0.2197 -6.4760 -9.2232 H 0 0 0 0 0 0 -2.9217 -2.2193 -12.1873 H 0 0 0 0 0 0 -1.3303 -1.9638 -12.9444 H 0 0 0 0 0 0 -2.6260 -2.7492 -13.8388 H 0 0 0 0 0 0 1.8080 -2.5018 -1.3507 N 0 3 0 0 0 0 0.8702 -2.1621 -1.5186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 55 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 47 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04024566 > 43.9206 > 8.62265e-05 > 1 > ZINC04024566-3363 $$$$ ZINC04024572 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.1200 0.4612 3.0146 C 0 0 0 0 0 0 0.2095 0.7828 2.6296 O 0 0 0 0 0 0 0.5221 0.7937 1.2849 C 0 0 0 0 0 0 -0.4160 0.5085 0.2658 C 0 0 0 0 0 0 -0.0046 0.5608 -1.0748 C 0 0 0 0 0 0 1.2548 0.8638 -1.4451 N 0 0 0 0 0 0 2.1617 1.1174 -0.4860 C 0 0 0 0 0 0 1.8456 1.1110 0.8974 C 0 0 0 0 0 0 2.8416 1.4620 1.9066 C 0 0 0 0 0 0 3.6505 1.7427 2.6862 N 0 0 0 0 0 0 3.4017 1.3880 -0.9573 N 0 0 0 0 0 0 3.6183 2.3571 -2.0230 C 0 0 0 0 0 0 4.8737 3.2031 -1.7495 C 0 0 0 0 0 0 5.7993 1.3653 -0.3771 C 0 0 0 0 0 0 4.5439 0.5286 -0.6708 C 0 0 0 0 0 0 7.3229 3.1344 -1.2324 C 0 0 0 0 0 0 8.5475 2.2335 -1.0679 C 0 0 0 0 0 0 8.8480 1.2111 -2.0012 C 0 0 0 0 0 0 9.9676 0.3791 -1.8092 C 0 0 0 0 0 0 10.7953 0.5579 -0.6858 C 0 0 0 0 0 0 10.5051 1.5708 0.2460 C 0 0 0 0 0 0 9.3866 2.4044 0.0566 C 0 0 0 0 0 0 7.5400 4.2413 -2.2651 C 0 0 0 0 0 0 7.8385 3.9461 -3.6168 C 0 0 0 0 0 0 8.0018 4.9848 -4.5534 C 0 0 0 0 0 0 7.8681 6.3259 -4.1510 C 0 0 0 0 0 0 7.5745 6.6300 -2.8095 C 0 0 0 0 0 0 7.4115 5.5936 -1.8708 C 0 0 0 0 0 0 -1.8367 1.1782 2.6118 H 0 0 0 0 0 0 -1.3959 -0.5447 2.6954 H 0 0 0 0 0 0 -1.1978 0.4941 4.1013 H 0 0 0 0 0 0 -1.4446 0.2577 0.4759 H 0 0 0 0 0 0 -0.7038 0.3546 -1.8717 H 0 0 0 0 0 0 3.7014 1.8248 -2.9720 H 0 0 0 0 0 0 2.7468 3.0094 -2.1154 H 0 0 0 0 0 0 4.6888 3.8649 -0.9010 H 0 0 0 0 0 0 5.0362 3.8454 -2.6161 H 0 0 0 0 0 0 5.6742 1.8917 0.5713 H 0 0 0 0 0 0 6.6388 0.6827 -0.2390 H 0 0 0 0 0 0 4.3288 -0.1359 0.1683 H 0 0 0 0 0 0 4.7097 -0.1239 -1.5297 H 0 0 0 0 0 0 7.1809 3.6363 -0.2727 H 0 0 0 0 0 0 8.2381 1.0424 -2.8753 H 0 0 0 0 0 0 10.2015 -0.3972 -2.5252 H 0 0 0 0 0 0 11.6584 -0.0779 -0.5414 H 0 0 0 0 0 0 11.1481 1.7100 1.1048 H 0 0 0 0 0 0 9.1914 3.1800 0.7845 H 0 0 0 0 0 0 7.9566 2.9317 -3.9636 H 0 0 0 0 0 0 8.2389 4.7575 -5.5841 H 0 0 0 0 0 0 8.0006 7.1231 -4.8700 H 0 0 0 0 0 0 7.4825 7.6631 -2.5020 H 0 0 0 0 0 0 7.1935 5.8581 -0.8452 H 0 0 0 0 0 0 6.0702 2.3556 -1.4616 N 0 3 0 0 0 0 6.2375 1.8216 -2.2998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 53 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 42 1 0 0 0 16 53 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04024572 > 16.2566 > 8.03546e-05 > 1 > ZINC04024572-3364 $$$$ ZINC04024572 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.8130 1.4837 3.0459 C 0 0 0 0 0 0 0.4324 1.7349 2.4045 O 0 0 0 0 0 0 0.6920 1.1338 1.1897 C 0 0 0 0 0 0 -0.2193 0.2682 0.5328 C 0 0 0 0 0 0 0.1245 -0.3051 -0.7062 C 0 0 0 0 0 0 2.2361 0.7908 -0.6897 C 0 0 0 0 0 0 1.9376 1.3944 0.5627 C 0 0 0 0 0 0 2.9174 2.2733 1.1885 C 0 0 0 0 0 0 3.7221 2.9631 1.6497 N 0 0 0 0 0 0 3.3995 0.9809 -1.3648 N 0 0 0 0 0 0 3.6086 2.1106 -2.2673 C 0 0 0 0 0 0 4.8293 2.9729 -1.8660 C 0 0 0 0 0 0 5.8107 1.0079 -0.7092 C 0 0 0 0 0 0 4.5861 0.1619 -1.1305 C 0 0 0 0 0 0 7.2371 2.9938 -1.1820 C 0 0 0 0 0 0 8.5102 2.1604 -1.0423 C 0 0 0 0 0 0 8.9646 1.3142 -2.0841 C 0 0 0 0 0 0 10.1244 0.5345 -1.9122 C 0 0 0 0 0 0 10.8392 0.5900 -0.7022 C 0 0 0 0 0 0 10.3972 1.4285 0.3368 C 0 0 0 0 0 0 9.2385 2.2098 0.1683 C 0 0 0 0 0 0 7.4273 4.2481 -2.0344 C 0 0 0 0 0 0 7.8544 4.1741 -3.3821 C 0 0 0 0 0 0 7.9841 5.3452 -4.1530 C 0 0 0 0 0 0 7.6890 6.5989 -3.5882 C 0 0 0 0 0 0 7.2691 6.6839 -2.2488 C 0 0 0 0 0 0 7.1391 5.5152 -1.4751 C 0 0 0 0 0 0 -1.6538 1.8208 2.4378 H 0 0 0 0 0 0 -0.9378 0.4257 3.2816 H 0 0 0 0 0 0 -0.8503 2.0336 3.9868 H 0 0 0 0 0 0 -1.1863 0.0290 0.9585 H 0 0 0 0 0 0 -0.5309 -0.9746 -1.2563 H 0 0 0 0 0 0 3.7411 1.7225 -3.2790 H 0 0 0 0 0 0 2.7117 2.7334 -2.3019 H 0 0 0 0 0 0 4.5957 3.5516 -0.9706 H 0 0 0 0 0 0 4.9947 3.7043 -2.6595 H 0 0 0 0 0 0 5.6689 1.3768 0.3082 H 0 0 0 0 0 0 6.6797 0.3488 -0.6655 H 0 0 0 0 0 0 4.3764 -0.5907 -0.3669 H 0 0 0 0 0 0 4.8093 -0.3930 -2.0437 H 0 0 0 0 0 0 6.9931 3.3462 -0.1770 H 0 0 0 0 0 0 8.4519 1.2455 -3.0308 H 0 0 0 0 0 0 10.4815 -0.1025 -2.7107 H 0 0 0 0 0 0 11.7367 -0.0010 -0.5743 H 0 0 0 0 0 0 10.9593 1.4784 1.2602 H 0 0 0 0 0 0 8.9322 2.8554 0.9805 H 0 0 0 0 0 0 8.1062 3.2368 -3.8521 H 0 0 0 0 0 0 8.3253 5.2903 -5.1785 H 0 0 0 0 0 0 7.8013 7.4990 -4.1784 H 0 0 0 0 0 0 7.0605 7.6530 -1.8147 H 0 0 0 0 0 0 6.8274 5.6168 -0.4444 H 0 0 0 0 0 0 6.0667 2.1686 -1.6183 N 0 3 0 0 0 0 6.3619 1.7974 -2.5104 H 0 0 0 0 0 0 1.3255 -0.0256 -1.2642 N 0 3 0 0 0 0 1.5305 -0.4657 -2.1672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 54 2 0 0 0 7 8 1 0 0 0 8 9 3 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 52 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 41 1 0 0 0 15 52 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC04024572 > 133.187 > 0.000133497 > 1 > ZINC04024572-3365 $$$$ ZINC04026777 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -3.9816 0.2806 -1.2014 C 0 0 0 0 0 0 -3.0759 1.3927 -0.6446 C 0 0 0 0 0 0 -2.7598 1.0877 0.8472 C 0 0 0 0 0 0 -1.4952 1.7505 1.4820 C 0 0 1 0 0 0 -0.3655 1.5909 0.4319 C 0 0 0 0 0 0 -0.7712 2.0402 -0.9796 C 0 0 0 0 0 0 -1.8938 1.2950 -1.4275 O 0 0 0 0 0 0 -1.6986 3.2549 1.8331 C 0 0 0 0 0 0 -2.7568 3.5390 2.9215 C 0 0 0 0 0 0 -3.7741 5.3077 4.3337 C 0 0 0 0 0 0 -3.7069 6.7928 4.6146 C 0 0 0 0 0 0 -4.4412 7.6922 3.8122 C 0 0 0 0 0 0 -4.3543 9.0757 4.0494 C 0 0 0 0 0 0 -3.5409 9.5597 5.0884 C 0 0 0 0 0 0 -2.8115 8.6782 5.9092 C 0 0 0 0 0 0 -2.8967 7.2849 5.6635 C 0 0 0 0 0 0 -2.0486 9.2530 6.9030 O 0 0 0 0 0 0 -1.4126 8.4024 7.8460 C 0 0 0 0 0 0 -3.4514 10.8966 5.3151 O 0 0 0 0 0 0 -1.0807 1.0413 2.7921 C 0 0 0 0 0 0 -1.9588 0.1754 3.4949 C 0 0 0 0 0 0 -1.5667 -0.4263 4.7060 C 0 0 0 0 0 0 -0.2931 -0.1714 5.2427 C 0 0 0 0 0 0 0.5884 0.6881 4.5653 C 0 0 0 0 0 0 0.1966 1.2899 3.3544 C 0 0 0 0 0 0 -3.7831 2.7410 -0.8976 C 0 0 0 0 0 0 -3.5092 -0.6993 -1.1199 H 0 0 0 0 0 0 -4.9350 0.2333 -0.6746 H 0 0 0 0 0 0 -4.1968 0.4359 -2.2596 H 0 0 0 0 0 0 -3.6528 1.2471 1.4497 H 0 0 0 0 0 0 -2.5808 0.0111 0.8820 H 0 0 0 0 0 0 -0.0767 0.5394 0.3741 H 0 0 0 0 0 0 0.5353 2.1315 0.7198 H 0 0 0 0 0 0 -0.9665 3.1106 -1.0241 H 0 0 0 0 0 0 0.0511 1.8549 -1.6713 H 0 0 0 0 0 0 -0.7411 3.6506 2.1757 H 0 0 0 0 0 0 -1.9246 3.8353 0.9450 H 0 0 0 0 0 0 -3.7449 3.2353 2.5733 H 0 0 0 0 0 0 -2.5470 2.9627 3.8240 H 0 0 0 0 0 0 -4.7825 5.0396 4.0119 H 0 0 0 0 0 0 -3.5685 4.7450 5.2467 H 0 0 0 0 0 0 -5.0813 7.3429 3.0139 H 0 0 0 0 0 0 -4.9133 9.7735 3.4408 H 0 0 0 0 0 0 -2.3459 6.5892 6.2784 H 0 0 0 0 0 0 -0.6540 7.7783 7.3721 H 0 0 0 0 0 0 -0.9122 9.0116 8.5990 H 0 0 0 0 0 0 -2.1337 7.7679 8.3632 H 0 0 0 0 0 0 -2.8936 11.0653 6.0636 H 0 0 0 0 0 0 -2.9462 -0.0603 3.1289 H 0 0 0 0 0 0 -2.2407 -1.0966 5.2213 H 0 0 0 0 0 0 0.0115 -0.6438 6.1664 H 0 0 0 0 0 0 1.5725 0.8764 4.9717 H 0 0 0 0 0 0 0.9045 1.9419 2.8656 H 0 0 0 0 0 0 -4.1033 2.8100 -1.9384 H 0 0 0 0 0 0 -4.6775 2.8406 -0.2826 H 0 0 0 0 0 0 -3.1570 3.6102 -0.7299 H 0 0 0 0 0 0 -2.7906 4.9712 3.2864 N 0 3 0 0 0 0 -3.0064 5.5265 2.4701 H 0 0 0 0 0 0 -1.8793 5.2508 3.6220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 57 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC04026777 > 4_S_20_3_5_8 > 25.4033 > 0.00010233 > 1 > 4_S_20_3_5_8 > 4_S_20_3_5_8 > ZINC04026777-3366 $$$$ ZINC04029139 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.8487 -6.4872 -0.2541 C 0 0 0 0 0 0 4.5151 -4.9878 -0.3198 C 0 0 0 0 0 0 3.6363 -4.5619 -1.5296 C 0 0 2 0 0 0 2.6636 -5.0464 -1.4213 H 0 0 0 0 0 0 4.2703 -5.0534 -2.8568 C 0 0 0 0 0 0 3.4550 -4.6467 -4.0886 C 0 0 0 0 0 0 3.2422 -3.1338 -4.0943 C 0 0 0 0 0 0 2.5880 -2.6826 -2.7823 C 0 0 0 0 0 0 2.8782 -2.4561 -0.3444 C 0 0 0 0 0 0 3.0131 -0.9385 -0.3833 C 0 0 0 0 0 0 4.2766 -0.3579 -0.6451 C 0 0 0 0 0 0 4.4218 1.0416 -0.6640 C 0 0 0 0 0 0 3.3056 1.8647 -0.4281 C 0 0 0 0 0 0 2.0384 1.2948 -0.1757 C 0 0 0 0 0 0 1.8891 -0.1093 -0.1549 C 0 0 0 0 0 0 0.6642 -0.6884 0.0761 O 0 0 0 0 0 0 -0.4182 0.1110 0.3544 C 0 0 0 0 0 0 -0.4140 1.4624 0.4055 C 0 0 0 0 0 0 0.8563 2.1582 0.0787 C 0 0 0 0 0 0 0.9425 3.3843 0.0167 O 0 0 0 0 0 0 -1.6783 2.1901 0.6644 C 0 0 0 0 0 0 -1.7043 3.2927 1.5494 C 0 0 0 0 0 0 -2.9133 3.9645 1.8146 C 0 0 0 0 0 0 -4.1070 3.5367 1.2039 C 0 0 0 0 0 0 -4.0921 2.4355 0.3275 C 0 0 0 0 0 0 -2.8842 1.7619 0.0604 C 0 0 0 0 0 0 5.3540 -1.1578 -0.9106 O 0 0 0 0 0 0 3.9515 -7.1037 -0.3239 H 0 0 0 0 0 0 5.5342 -6.7934 -1.0449 H 0 0 0 0 0 0 5.3363 -6.7309 0.6910 H 0 0 0 0 0 0 5.4460 -4.4180 -0.3065 H 0 0 0 0 0 0 4.0042 -4.7711 0.6173 H 0 0 0 0 0 0 5.2886 -4.6710 -2.9499 H 0 0 0 0 0 0 4.3551 -6.1407 -2.8637 H 0 0 0 0 0 0 3.9681 -4.9588 -5.0003 H 0 0 0 0 0 0 2.4925 -5.1617 -4.0877 H 0 0 0 0 0 0 4.1952 -2.6210 -4.2377 H 0 0 0 0 0 0 2.6146 -2.8513 -4.9417 H 0 0 0 0 0 0 1.5856 -3.1068 -2.6992 H 0 0 0 0 0 0 2.4596 -1.6003 -2.8262 H 0 0 0 0 0 0 3.4533 -2.7503 0.5303 H 0 0 0 0 0 0 1.8514 -2.7766 -0.1658 H 0 0 0 0 0 0 5.3789 1.5040 -0.8635 H 0 0 0 0 0 0 3.4228 2.9407 -0.4427 H 0 0 0 0 0 0 -1.3013 -0.4812 0.5472 H 0 0 0 0 0 0 -0.7990 3.6361 2.0297 H 0 0 0 0 0 0 -2.9245 4.8107 2.4869 H 0 0 0 0 0 0 -5.0337 4.0550 1.4072 H 0 0 0 0 0 0 -5.0098 2.1104 -0.1416 H 0 0 0 0 0 0 -2.8954 0.9244 -0.6214 H 0 0 0 0 0 0 6.1731 -0.6712 -0.9065 H 0 0 0 0 0 0 3.3987 -3.0796 -1.5931 N 0 3 1 0 0 0 4.3080 -2.6355 -1.6948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 52 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 52 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04029139 > 3_R_52_5_2_4 > 52_S_3_9_8_53 > 50.1389 > 5.76026e-05 > 1 > 3_R_52_5_2_4 > 52_S_3_9_8_53 > 3_R_52_5_2_4 > 52_S_3_9_8_53 > ZINC04029139-3367 $$$$ ZINC04029164 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.0826 -4.1954 -3.3427 C 0 0 0 0 0 0 1.5710 -4.4691 -3.2383 C 0 0 0 0 0 0 1.2560 -5.8841 -3.7464 C 0 0 0 0 0 0 1.0522 -4.2785 -1.7970 C 0 0 0 0 0 0 1.3345 -2.7238 0.0938 C 0 0 0 0 0 0 1.7678 -1.3187 0.4793 C 0 0 0 0 0 0 0.8987 -0.4599 1.1908 C 0 0 0 0 0 0 1.3228 0.8352 1.5439 C 0 0 0 0 0 0 2.6071 1.2790 1.1775 C 0 0 0 0 0 0 3.4736 0.4336 0.4504 C 0 0 0 0 0 0 3.0530 -0.8673 0.1013 C 0 0 0 0 0 0 3.8596 -1.7085 -0.6285 O 0 0 0 0 0 0 5.1142 -1.2830 -0.9934 C 0 0 0 0 0 0 5.6410 -0.0619 -0.7462 C 0 0 0 0 0 0 4.8243 0.8970 0.0414 C 0 0 0 0 0 0 5.2269 2.0209 0.3385 O 0 0 0 0 0 0 7.0315 0.2302 -1.1642 C 0 0 0 0 0 0 7.3519 1.4583 -1.7873 C 0 0 0 0 0 0 8.6697 1.7194 -2.2096 C 0 0 0 0 0 0 9.6762 0.7542 -2.0192 C 0 0 0 0 0 0 9.3648 -0.4737 -1.4055 C 0 0 0 0 0 0 8.0476 -0.7374 -0.9820 C 0 0 0 0 0 0 -0.3610 -0.8723 1.5131 O 0 0 0 0 0 0 -0.0726 -2.0672 -1.8639 C 0 0 0 0 0 0 0.3074 -0.6658 -2.3989 C 0 0 0 0 0 0 1.3327 -0.7210 -3.5445 C 0 0 0 0 0 0 -0.9503 0.0931 -2.8477 C 0 0 0 0 0 0 3.3504 -3.1846 -3.0385 H 0 0 0 0 0 0 3.6591 -4.8886 -2.7279 H 0 0 0 0 0 0 3.4284 -4.3173 -4.3708 H 0 0 0 0 0 0 1.0541 -3.7774 -3.9051 H 0 0 0 0 0 0 0.1839 -6.0862 -3.7339 H 0 0 0 0 0 0 1.5936 -6.0186 -4.7755 H 0 0 0 0 0 0 1.7438 -6.6501 -3.1415 H 0 0 0 0 0 0 1.6605 -4.9017 -1.1386 H 0 0 0 0 0 0 0.0331 -4.6577 -1.6942 H 0 0 0 0 0 0 2.1408 -3.3897 0.4054 H 0 0 0 0 0 0 0.4559 -3.0473 0.6538 H 0 0 0 0 0 0 0.6731 1.5055 2.0900 H 0 0 0 0 0 0 2.9253 2.2768 1.4508 H 0 0 0 0 0 0 5.6500 -2.0540 -1.5287 H 0 0 0 0 0 0 6.5940 2.2133 -1.9422 H 0 0 0 0 0 0 8.9100 2.6636 -2.6777 H 0 0 0 0 0 0 10.6881 0.9580 -2.3405 H 0 0 0 0 0 0 10.1407 -1.2110 -1.2560 H 0 0 0 0 0 0 7.8341 -1.6822 -0.5040 H 0 0 0 0 0 0 -0.8237 -0.2706 2.0844 H 0 0 0 0 0 0 -0.5732 -2.6045 -2.6715 H 0 0 0 0 0 0 -0.8217 -1.9799 -1.0740 H 0 0 0 0 0 0 0.7443 -0.0713 -1.5978 H 0 0 0 0 0 0 0.9767 -1.3264 -4.3794 H 0 0 0 0 0 0 1.5280 0.2792 -3.9357 H 0 0 0 0 0 0 2.2942 -1.1157 -3.2196 H 0 0 0 0 0 0 -1.6685 0.1922 -2.0323 H 0 0 0 0 0 0 -0.7052 1.1030 -3.1808 H 0 0 0 0 0 0 -1.4546 -0.4095 -3.6744 H 0 0 0 0 0 0 1.0948 -2.8545 -1.3682 N 0 3 0 0 0 0 1.9167 -2.4630 -1.8065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 57 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 57 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04029164 > 44.8087 > 6.94943e-05 > 1 > ZINC04029164-3368 $$$$ ZINC04030101 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.8801 1.1744 -0.5651 C 0 0 0 0 0 0 0.6553 1.1906 -1.2565 C 0 0 0 0 0 0 -0.3733 2.0604 -0.8464 C 0 0 0 0 0 0 -0.1929 2.9213 0.2559 C 0 0 0 0 0 0 1.0434 2.8957 0.9499 C 0 0 0 0 0 0 2.0722 2.0261 0.5381 C 0 0 0 0 0 0 -1.2476 3.7468 0.5804 O 0 0 0 0 0 0 -1.1414 4.5452 1.7526 C 0 0 0 0 0 0 -2.4486 5.3363 1.8945 C 0 0 0 0 0 0 -2.4335 6.5972 1.1227 N 0 0 0 0 0 0 -2.6744 7.8958 1.6711 C 0 0 0 0 0 0 -2.9376 8.2902 2.9947 C 0 0 0 0 0 0 -3.1222 9.6736 3.2274 C 0 0 0 0 0 0 -3.0392 10.6118 2.1654 C 0 0 0 0 0 0 -2.7734 10.1907 0.8409 C 0 0 0 0 0 0 -2.6007 8.8105 0.6339 C 0 0 0 0 0 0 -2.3234 8.0904 -0.5734 N 0 0 0 0 0 0 -2.2135 6.7866 -0.2045 C 0 0 0 0 0 0 -2.1758 8.7067 -1.9100 C 0 0 0 0 0 0 -3.5438 9.0555 -2.5510 C 0 0 0 0 0 0 -2.9154 11.0762 -3.8818 C 0 0 0 0 0 0 -2.7213 11.6241 -5.3068 C 0 0 0 0 0 0 -4.0257 11.5526 -6.1108 C 0 0 0 0 0 0 -4.5823 10.1234 -6.0909 C 0 0 0 0 0 0 -4.7368 9.6081 -4.6493 C 0 0 0 0 0 0 2.6687 0.5016 -0.8740 H 0 0 0 0 0 0 0.5042 0.5260 -2.0958 H 0 0 0 0 0 0 -1.3125 2.0481 -1.3794 H 0 0 0 0 0 0 1.2361 3.5237 1.8061 H 0 0 0 0 0 0 3.0112 2.0043 1.0738 H 0 0 0 0 0 0 -0.9974 3.9094 2.6284 H 0 0 0 0 0 0 -0.2901 5.2252 1.6860 H 0 0 0 0 0 0 -3.3005 4.7242 1.5953 H 0 0 0 0 0 0 -2.5982 5.5665 2.9489 H 0 0 0 0 0 0 -2.9970 7.5852 3.8121 H 0 0 0 0 0 0 -3.3243 10.0235 4.2322 H 0 0 0 0 0 0 -3.1775 11.6640 2.3801 H 0 0 0 0 0 0 -2.7027 10.9143 0.0428 H 0 0 0 0 0 0 -1.7672 4.8539 -0.6496 H 0 0 0 0 0 0 -1.5594 9.5984 -1.7927 H 0 0 0 0 0 0 -1.6122 8.0278 -2.5502 H 0 0 0 0 0 0 -4.1192 8.1308 -2.6303 H 0 0 0 0 0 0 -4.1207 9.7097 -1.8939 H 0 0 0 0 0 0 -3.5989 11.7246 -3.3291 H 0 0 0 0 0 0 -1.9573 11.1197 -3.3636 H 0 0 0 0 0 0 -1.9380 11.0677 -5.8249 H 0 0 0 0 0 0 -2.3746 12.6589 -5.2653 H 0 0 0 0 0 0 -3.8540 11.8767 -7.1395 H 0 0 0 0 0 0 -4.7601 12.2454 -5.6949 H 0 0 0 0 0 0 -3.9271 9.4636 -6.6627 H 0 0 0 0 0 0 -5.5478 10.0998 -6.6009 H 0 0 0 0 0 0 -5.0981 8.5785 -4.6827 H 0 0 0 0 0 0 -5.5010 10.1896 -4.1287 H 0 0 0 0 0 0 -1.9220 5.7869 -1.0531 N 0 3 0 0 0 0 -1.6604 5.8987 -2.0202 H 0 0 0 0 0 0 -3.4459 9.6813 -3.9047 N 0 3 0 0 0 0 -2.7964 9.1372 -4.4573 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 54 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 56 1 0 0 0 39 54 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC04030101 > 142.787 > 0.000104098 > 1 > ZINC04030101-3369 $$$$ ZINC04030291 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 10.4350 9.6942 3.2486 C 0 0 0 0 0 0 10.3568 8.8761 2.1062 C 0 0 0 0 0 0 9.1748 8.1620 1.8298 C 0 0 0 0 0 0 8.0592 8.2526 2.6922 C 0 0 0 0 0 0 8.1471 9.0804 3.8356 C 0 0 0 0 0 0 9.3289 9.7951 4.1132 C 0 0 0 0 0 0 6.9193 7.5806 2.4046 N 0 0 0 0 0 0 5.6123 8.2401 2.5232 C 0 0 0 0 0 0 4.5497 7.2451 2.0205 C 0 0 0 0 0 0 5.3789 6.0106 1.8287 C 0 0 0 0 0 0 6.7161 6.2921 2.0688 C 0 0 0 0 0 0 7.6934 5.3778 2.0046 N 0 0 0 0 0 0 7.3486 4.1100 1.6984 C 0 0 0 0 0 0 8.3548 3.1266 1.6391 C 0 0 0 0 0 0 8.0581 1.7865 1.3321 C 0 0 0 0 0 0 6.7297 1.4071 1.0739 C 0 0 0 0 0 0 5.7017 2.3671 1.1234 C 0 0 0 0 0 0 5.9971 3.7172 1.4350 C 0 0 0 0 0 0 4.9793 4.7056 1.4849 C 0 0 0 0 0 0 3.6133 4.3658 1.2788 N 0 0 0 0 0 0 2.8320 4.8442 0.2989 C 0 0 0 0 0 0 3.1771 5.6951 -0.5195 O 0 0 0 0 0 0 1.4107 4.3045 0.1833 C 0 0 0 0 0 0 -0.6079 5.1157 -1.0884 C 0 0 0 0 0 0 -1.1917 4.6122 -2.4174 C 0 0 0 0 0 0 0.0240 4.3066 -3.2914 C 0 0 0 0 0 0 1.0933 3.9103 -2.2764 C 0 0 0 0 0 0 11.3426 10.2408 3.4625 H 0 0 0 0 0 0 11.2036 8.7932 1.4408 H 0 0 0 0 0 0 9.1288 7.5367 0.9502 H 0 0 0 0 0 0 7.3171 9.1667 4.5195 H 0 0 0 0 0 0 9.3878 10.4192 4.9929 H 0 0 0 0 0 0 5.5924 9.1688 1.9509 H 0 0 0 0 0 0 5.4191 8.4877 3.5674 H 0 0 0 0 0 0 4.1262 7.5735 1.0716 H 0 0 0 0 0 0 3.7517 7.0908 2.7466 H 0 0 0 0 0 0 9.3744 3.4209 1.8405 H 0 0 0 0 0 0 8.8517 1.0525 1.2961 H 0 0 0 0 0 0 6.5070 0.3746 0.8370 H 0 0 0 0 0 0 4.6957 2.0446 0.9131 H 0 0 0 0 0 0 3.2701 3.6121 1.8555 H 0 0 0 0 0 0 0.8445 4.7124 1.0223 H 0 0 0 0 0 0 1.3873 3.2169 0.2666 H 0 0 0 0 0 0 -0.7175 6.1975 -0.9939 H 0 0 0 0 0 0 -1.1339 4.6571 -0.2489 H 0 0 0 0 0 0 -1.7611 3.6962 -2.2476 H 0 0 0 0 0 0 -1.8690 5.3322 -2.8804 H 0 0 0 0 0 0 -0.1696 3.5274 -4.0310 H 0 0 0 0 0 0 0.3323 5.2041 -3.8317 H 0 0 0 0 0 0 0.9683 2.8591 -2.0100 H 0 0 0 0 0 0 2.1056 4.0409 -2.6642 H 0 0 0 0 0 0 0.8345 4.7723 -1.1018 N 0 3 0 0 0 0 1.3598 5.6267 -1.2793 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04030291 > 24.916 > 8.25546e-05 > 1 > ZINC04030291-3370 $$$$ ZINC04033860 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.3394 -1.8648 1.1395 C 0 0 0 0 0 0 -3.0150 -0.7661 1.8947 C 0 0 0 0 0 0 -3.6459 -0.9650 3.0435 N 0 0 0 0 0 0 -4.1217 0.2906 3.4192 C 0 0 0 0 0 0 -3.7561 1.2212 2.4577 C 0 0 0 0 0 0 -3.0409 0.5194 1.4819 N 0 0 0 0 0 0 -2.4592 1.0660 0.2567 C 0 0 0 0 0 0 -1.3498 2.0734 0.5268 C 0 0 0 0 0 0 -0.3173 1.7791 1.4445 C 0 0 0 0 0 0 0.6971 2.7229 1.6958 C 0 0 0 0 0 0 0.6923 3.9599 1.0235 C 0 0 0 0 0 0 -0.3259 4.2524 0.0961 C 0 0 0 0 0 0 -1.3447 3.3116 -0.1514 C 0 0 0 0 0 0 -3.9445 2.6059 2.3337 N 0 0 0 0 0 0 -3.1124 3.4408 3.1982 C 0 0 0 0 0 0 -3.1718 4.9220 2.8018 C 0 0 0 0 0 0 -5.3008 4.5637 1.6301 C 0 0 0 0 0 0 -5.2852 3.0676 1.9877 C 0 0 0 0 0 0 -4.7294 6.8268 2.4387 C 0 0 0 0 0 0 -4.3319 7.6041 3.6787 C 0 0 0 0 0 0 -5.2072 7.6638 4.7855 C 0 0 0 0 0 0 -4.8310 8.3683 5.9452 C 0 0 0 0 0 0 -3.5835 9.0176 6.0026 C 0 0 0 0 0 0 -2.7121 8.9679 4.8983 C 0 0 0 0 0 0 -3.0848 8.2646 3.7369 C 0 0 0 0 0 0 -4.8634 0.4977 4.6376 N 0 3 0 0 0 0 -5.2410 1.6391 4.8977 O 0 0 0 0 0 0 -5.0828 -0.4734 5.3532 O 0 5 0 0 0 0 -1.2853 -1.6310 0.9882 H 0 0 0 0 0 0 -2.4041 -2.8005 1.6964 H 0 0 0 0 0 0 -2.8179 -2.0108 0.1710 H 0 0 0 0 0 0 -3.2618 1.5333 -0.3142 H 0 0 0 0 0 0 -2.0616 0.2669 -0.3678 H 0 0 0 0 0 0 -0.2965 0.8298 1.9614 H 0 0 0 0 0 0 1.4890 2.4916 2.3948 H 0 0 0 0 0 0 1.4834 4.6743 1.2046 H 0 0 0 0 0 0 -0.3116 5.1916 -0.4386 H 0 0 0 0 0 0 -2.1131 3.5395 -0.8759 H 0 0 0 0 0 0 -3.4356 3.3236 4.2338 H 0 0 0 0 0 0 -2.0771 3.0962 3.1649 H 0 0 0 0 0 0 -2.6335 5.0779 1.8656 H 0 0 0 0 0 0 -2.6507 5.5043 3.5626 H 0 0 0 0 0 0 -4.8316 4.7135 0.6557 H 0 0 0 0 0 0 -6.3354 4.8981 1.5366 H 0 0 0 0 0 0 -5.6696 2.4831 1.1491 H 0 0 0 0 0 0 -5.9604 2.8809 2.8242 H 0 0 0 0 0 0 -4.1396 7.1494 1.5784 H 0 0 0 0 0 0 -5.7683 7.0734 2.2117 H 0 0 0 0 0 0 -6.1753 7.1830 4.7614 H 0 0 0 0 0 0 -5.5004 8.4196 6.7934 H 0 0 0 0 0 0 -3.2981 9.5625 6.8923 H 0 0 0 0 0 0 -1.7590 9.4772 4.9448 H 0 0 0 0 0 0 -2.4030 8.2449 2.8979 H 0 0 0 0 0 0 -4.5816 5.3667 2.6512 N 0 3 0 0 0 0 -5.0237 5.1590 3.5355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 54 55 1 0 0 0 M CHG 3 26 1 28 -1 54 1 M END > ZINC04033860 > 95.7909 > 0.000102625 > 1 > ZINC04033860-3371 $$$$ ZINC04033860 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.2565 -1.9191 0.9857 C 0 0 0 0 0 0 -2.9133 -0.8608 1.8211 C 0 0 0 0 0 0 -4.0213 0.0908 3.4849 C 0 0 0 0 0 0 -3.6992 1.0799 2.5851 C 0 0 0 0 0 0 -3.0177 0.4640 1.5525 N 0 0 0 0 0 0 -2.5026 1.0779 0.3076 C 0 0 0 0 0 0 -1.5940 2.2753 0.5437 C 0 0 0 0 0 0 -0.5441 2.2162 1.4880 C 0 0 0 0 0 0 0.2989 3.3282 1.6788 C 0 0 0 0 0 0 0.1098 4.4970 0.9174 C 0 0 0 0 0 0 -0.9231 4.5551 -0.0372 C 0 0 0 0 0 0 -1.7746 3.4486 -0.2216 C 0 0 0 0 0 0 -3.9570 2.4148 2.6359 N 0 0 0 0 0 0 -3.2325 3.2614 3.5912 C 0 0 0 0 0 0 -3.1181 4.7286 3.1345 C 0 0 0 0 0 0 -5.0743 4.4398 1.6749 C 0 0 0 0 0 0 -5.2117 2.9673 2.1211 C 0 0 0 0 0 0 -4.3908 6.7145 2.3503 C 0 0 0 0 0 0 -4.0668 7.5778 3.5535 C 0 0 0 0 0 0 -5.0656 7.8576 4.5122 C 0 0 0 0 0 0 -4.7595 8.6419 5.6408 C 0 0 0 0 0 0 -3.4591 9.1517 5.8141 C 0 0 0 0 0 0 -2.4639 8.8838 4.8557 C 0 0 0 0 0 0 -2.7657 8.1004 3.7255 C 0 0 0 0 0 0 -4.7679 0.1775 4.7473 N 0 3 0 0 0 0 -5.2491 1.2545 5.0762 O 0 0 0 0 0 0 -4.8660 -0.8634 5.3834 O 0 5 0 0 0 0 -1.2008 -1.6721 0.8611 H 0 0 0 0 0 0 -2.3457 -2.8865 1.4824 H 0 0 0 0 0 0 -2.7483 -1.9645 0.0126 H 0 0 0 0 0 0 -3.3667 1.3709 -0.2902 H 0 0 0 0 0 0 -1.9503 0.3432 -0.2779 H 0 0 0 0 0 0 -0.3550 1.3185 2.0588 H 0 0 0 0 0 0 1.1153 3.2780 2.3874 H 0 0 0 0 0 0 0.7801 5.3373 1.0429 H 0 0 0 0 0 0 -1.0397 5.4408 -0.6475 H 0 0 0 0 0 0 -2.5426 3.5002 -0.9812 H 0 0 0 0 0 0 -3.7393 3.2280 4.5576 H 0 0 0 0 0 0 -2.2300 2.8639 3.7636 H 0 0 0 0 0 0 -2.4181 4.8059 2.3034 H 0 0 0 0 0 0 -2.6907 5.3129 3.9508 H 0 0 0 0 0 0 -4.4786 4.4935 0.7614 H 0 0 0 0 0 0 -6.0613 4.8352 1.4263 H 0 0 0 0 0 0 -5.5718 2.3675 1.2825 H 0 0 0 0 0 0 -5.9741 2.8886 2.8997 H 0 0 0 0 0 0 -3.6634 6.8832 1.5534 H 0 0 0 0 0 0 -5.3578 7.0373 1.9593 H 0 0 0 0 0 0 -6.0767 7.4935 4.3946 H 0 0 0 0 0 0 -5.5230 8.8672 6.3737 H 0 0 0 0 0 0 -3.2282 9.7622 6.6771 H 0 0 0 0 0 0 -1.4709 9.2928 4.9878 H 0 0 0 0 0 0 -1.9879 7.9184 2.9968 H 0 0 0 0 0 0 -4.4365 5.2773 2.7223 N 0 3 0 0 0 0 -5.0280 5.2304 3.5403 H 0 0 0 0 0 0 -3.5203 -1.0807 2.9989 N 0 3 0 0 0 0 -3.6196 -1.9696 3.4815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 5 1 0 0 0 2 55 2 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 53 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 4 25 1 27 -1 53 1 55 1 M END > ZINC04033860 > 137.176 > 0.000100797 > 1 > ZINC04033860-3372 $$$$ ZINC04033996 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -4.8635 5.0765 -0.0849 C 0 0 0 0 0 0 -4.5903 4.0924 -1.0539 C 0 0 0 0 0 0 -3.3926 3.3550 -0.9953 C 0 0 0 0 0 0 -2.4700 3.6042 0.0482 C 0 0 0 0 0 0 -2.7225 4.6137 1.0100 C 0 0 0 0 0 0 -3.9316 5.3369 0.9381 C 0 0 0 0 0 0 -1.6830 4.7312 1.9126 N 0 0 0 0 0 0 -0.7522 3.8499 1.5326 C 0 0 0 0 0 0 -1.2457 3.0964 0.4230 N 0 0 0 0 0 0 -0.5028 2.0460 -0.1083 C 0 0 0 0 0 0 0.7845 1.7947 0.4505 C 0 0 0 0 0 0 1.3181 2.5774 1.5303 C 0 0 0 0 0 0 0.5301 3.6069 2.0889 C 0 0 0 0 0 0 1.0365 4.3837 3.2174 C 0 0 0 0 0 0 1.4499 4.9879 4.1142 N 0 0 0 0 0 0 2.7073 2.0886 1.8855 C 0 0 0 0 0 0 2.8766 0.7533 1.1593 C 0 0 0 0 0 0 1.8073 0.7470 0.0623 C 0 0 0 0 0 0 -1.1070 1.2418 -0.9874 N 0 0 0 0 0 0 -1.7365 0.0089 -0.5269 C 0 0 0 0 0 0 -2.9621 0.2688 0.3917 C 0 0 0 0 0 0 -4.2560 -1.8100 -0.0473 C 0 0 0 0 0 0 -4.7654 -3.1224 0.5749 C 0 0 0 0 0 0 -5.6754 -2.8484 1.7795 C 0 0 0 0 0 0 -4.9554 -1.9493 2.7928 C 0 0 0 0 0 0 -4.4421 -0.6613 2.1254 C 0 0 0 0 0 0 -5.7774 5.6509 -0.1351 H 0 0 0 0 0 0 -5.2977 3.9205 -1.8529 H 0 0 0 0 0 0 -3.2111 2.6334 -1.7748 H 0 0 0 0 0 0 -4.1297 6.1070 1.6691 H 0 0 0 0 0 0 2.8366 1.9835 2.9642 H 0 0 0 0 0 0 3.4381 2.8184 1.5324 H 0 0 0 0 0 0 2.6579 -0.0499 1.8644 H 0 0 0 0 0 0 3.8885 0.5870 0.7864 H 0 0 0 0 0 0 1.3540 -0.2365 -0.0579 H 0 0 0 0 0 0 2.2400 1.0331 -0.8975 H 0 0 0 0 0 0 -1.7547 1.8657 -1.4476 H 0 0 0 0 0 0 -2.0261 -0.5580 -1.4121 H 0 0 0 0 0 0 -0.9919 -0.5904 -0.0009 H 0 0 0 0 0 0 -2.6547 0.9089 1.2212 H 0 0 0 0 0 0 -3.7388 0.8170 -0.1429 H 0 0 0 0 0 0 -5.0930 -1.2550 -0.4767 H 0 0 0 0 0 0 -3.5880 -2.0540 -0.8738 H 0 0 0 0 0 0 -3.9240 -3.7461 0.8822 H 0 0 0 0 0 0 -5.3111 -3.7016 -0.1727 H 0 0 0 0 0 0 -5.9719 -3.7873 2.2512 H 0 0 0 0 0 0 -6.5992 -2.3700 1.4480 H 0 0 0 0 0 0 -4.1267 -2.4942 3.2485 H 0 0 0 0 0 0 -5.6347 -1.6986 3.6101 H 0 0 0 0 0 0 -3.9016 -0.0701 2.8675 H 0 0 0 0 0 0 -5.2856 -0.0495 1.7976 H 0 0 0 0 0 0 -3.5584 -0.9664 0.9643 N 0 3 0 0 0 0 -2.7974 -1.5162 1.3375 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04033996 > 66.3652 > 8.86778e-05 > 1 > ZINC04033996-3373 $$$$ ZINC04033996 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -3.9428 6.9295 0.2460 C 0 0 0 0 0 0 -4.4579 5.6217 0.3499 C 0 0 0 0 0 0 -3.6118 4.5056 0.5329 C 0 0 0 0 0 0 -2.2353 4.7504 0.6031 C 0 0 0 0 0 0 -1.7440 6.0614 0.5103 C 0 0 0 0 0 0 -2.5580 7.1758 0.3283 C 0 0 0 0 0 0 -0.0488 4.6185 0.8088 C 0 0 0 0 0 0 -1.1598 3.8806 0.7727 N 0 0 0 0 0 0 -1.0266 2.4764 0.9094 C 0 0 0 0 0 0 0.2493 1.8540 1.1202 C 0 0 0 0 0 0 1.4239 2.6962 1.1519 C 0 0 0 0 0 0 1.2591 4.0932 0.9892 C 0 0 0 0 0 0 2.4199 4.9723 1.0085 C 0 0 0 0 0 0 3.3295 5.6810 1.0216 N 0 0 0 0 0 0 2.6698 1.8592 1.3515 C 0 0 0 0 0 0 2.1739 0.4667 1.7326 C 0 0 0 0 0 0 0.7031 0.4163 1.3085 C 0 0 0 0 0 0 -2.1635 1.7470 0.8033 N 0 0 0 0 0 0 -2.3616 0.3087 0.9586 C 0 0 0 0 0 0 -3.8238 -0.1307 0.7222 C 0 0 0 0 0 0 -3.4591 -2.4452 -0.1295 C 0 0 0 0 0 0 -3.5910 -3.9394 0.2148 C 0 0 0 0 0 0 -5.0519 -4.3181 0.4905 C 0 0 0 0 0 0 -5.6409 -3.4028 1.5715 C 0 0 0 0 0 0 -5.4665 -1.9199 1.1990 C 0 0 0 0 0 0 -4.6236 7.7605 0.1071 H 0 0 0 0 0 0 -5.5294 5.4773 0.2917 H 0 0 0 0 0 0 -4.0529 3.5276 0.6241 H 0 0 0 0 0 0 -2.1674 8.1823 0.2560 H 0 0 0 0 0 0 3.3224 2.2786 2.1195 H 0 0 0 0 0 0 3.2322 1.8267 0.4167 H 0 0 0 0 0 0 2.2247 0.3731 2.8189 H 0 0 0 0 0 0 2.7795 -0.3395 1.3153 H 0 0 0 0 0 0 0.1163 -0.1027 2.0645 H 0 0 0 0 0 0 0.6031 -0.1141 0.3611 H 0 0 0 0 0 0 -2.9640 2.2694 0.4870 H 0 0 0 0 0 0 -1.6998 -0.2025 0.2597 H 0 0 0 0 0 0 -2.0624 0.0277 1.9693 H 0 0 0 0 0 0 -4.4589 0.4289 1.4117 H 0 0 0 0 0 0 -4.1509 0.1355 -0.2851 H 0 0 0 0 0 0 -3.9634 -2.2392 -1.0761 H 0 0 0 0 0 0 -2.4042 -2.2180 -0.2844 H 0 0 0 0 0 0 -2.9764 -4.1837 1.0833 H 0 0 0 0 0 0 -3.2041 -4.5470 -0.6059 H 0 0 0 0 0 0 -5.1192 -5.3625 0.8022 H 0 0 0 0 0 0 -5.6383 -4.2378 -0.4270 H 0 0 0 0 0 0 -5.1646 -3.6108 2.5314 H 0 0 0 0 0 0 -6.7001 -3.6311 1.7079 H 0 0 0 0 0 0 -5.8596 -1.3056 2.0113 H 0 0 0 0 0 0 -6.0626 -1.6870 0.3140 H 0 0 0 0 0 0 -4.0353 -1.5885 0.9471 N 0 3 0 0 0 0 -3.5496 -1.8280 1.8011 H 0 0 0 0 0 0 -0.3588 5.9176 0.6474 N 0 3 0 0 0 0 0.3215 6.6707 0.6351 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 53 1 0 0 0 6 29 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 53 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC04033996 > 141.229 > 9.68093e-05 > 1 > ZINC04033996-3374 $$$$ ZINC04034427 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.1877 -8.9613 2.8447 C 0 0 0 0 0 0 0.4473 -8.3153 1.6074 C 0 0 0 0 0 0 -0.3791 -7.1287 1.0772 C 0 0 0 0 0 0 0.0000 -7.2195 -1.3710 C 0 0 0 0 0 0 1.1445 -7.0452 -2.3876 C 0 0 0 0 0 0 0.8970 -7.8267 -3.6835 C 0 0 0 0 0 0 -0.0680 -5.0340 -0.2118 C 0 0 0 0 0 0 0.7989 -4.1646 0.7300 C 0 0 0 0 0 0 0.5780 -2.7396 0.5155 N 0 0 0 0 0 0 0.9911 -2.0746 -0.5699 C 0 0 0 0 0 0 1.5318 -2.6471 -1.5140 O 0 0 0 0 0 0 0.7485 -0.6221 -0.5683 C 0 0 0 0 0 0 1.0784 0.3121 -1.5272 C 0 0 0 0 0 0 0.5868 1.5117 -0.9579 C 0 0 0 0 0 0 0.6180 2.8360 -1.4579 C 0 0 0 0 0 0 0.0767 3.8466 -0.7337 N 0 0 0 0 0 0 -0.4994 3.6251 0.4744 C 0 0 0 0 0 0 -1.0545 4.6913 1.2107 C 0 0 0 0 0 0 -1.6552 4.4718 2.4670 C 0 0 0 0 0 0 -1.7099 3.1731 3.0090 C 0 0 0 0 0 0 -1.1624 2.0927 2.2917 C 0 0 0 0 0 0 -0.5647 2.3251 1.0367 C 0 0 0 0 0 0 -0.0065 1.2862 0.2845 C 0 0 0 0 0 0 0.0962 -0.0708 0.5316 O 0 0 0 0 0 0 1.2384 3.1908 -2.7916 C 0 0 0 0 0 0 0.4173 -9.7965 3.2015 H 0 0 0 0 0 0 -0.2791 -8.2522 3.6687 H 0 0 0 0 0 0 -1.1832 -9.3518 2.6280 H 0 0 0 0 0 0 0.5649 -9.0838 0.8425 H 0 0 0 0 0 0 1.4546 -7.9846 1.8663 H 0 0 0 0 0 0 -0.4848 -6.4085 1.8898 H 0 0 0 0 0 0 -1.3946 -7.4442 0.8277 H 0 0 0 0 0 0 -0.1073 -8.2868 -1.1721 H 0 0 0 0 0 0 -0.9523 -6.9030 -1.8021 H 0 0 0 0 0 0 1.2870 -5.9943 -2.6441 H 0 0 0 0 0 0 2.0865 -7.3833 -1.9525 H 0 0 0 0 0 0 0.8039 -8.8976 -3.4976 H 0 0 0 0 0 0 -0.0126 -7.4939 -4.1855 H 0 0 0 0 0 0 1.7224 -7.6892 -4.3839 H 0 0 0 0 0 0 -1.1303 -4.8718 -0.0184 H 0 0 0 0 0 0 0.0896 -4.7099 -1.2404 H 0 0 0 0 0 0 1.8598 -4.3755 0.5770 H 0 0 0 0 0 0 0.5872 -4.3811 1.7773 H 0 0 0 0 0 0 0.1658 -2.1740 1.2471 H 0 0 0 0 0 0 1.5800 0.2098 -2.4785 H 0 0 0 0 0 0 -1.0167 5.6910 0.8033 H 0 0 0 0 0 0 -2.0733 5.3047 3.0133 H 0 0 0 0 0 0 -2.1706 3.0097 3.9730 H 0 0 0 0 0 0 -1.2011 1.0955 2.7036 H 0 0 0 0 0 0 0.7319 2.6599 -3.5971 H 0 0 0 0 0 0 1.1612 4.2610 -2.9869 H 0 0 0 0 0 0 2.2933 2.9180 -2.8017 H 0 0 0 0 0 0 0.2579 -6.4823 -0.1028 N 0 3 0 0 0 0 1.2568 -6.5322 0.0440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04034427 > 21.9558 > 0.000138239 > 1 > ZINC04034427-3375 $$$$ ZINC04036535 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.1249 0.5184 2.7433 C 0 0 0 0 0 0 -4.3155 0.6202 1.4666 C 0 0 0 0 0 0 -4.8037 1.3779 0.3823 C 0 0 0 0 0 0 -4.0685 1.4560 -0.8183 C 0 0 0 0 0 0 -2.8389 0.7757 -0.9316 C 0 0 0 0 0 0 -2.3422 0.0271 0.1542 C 0 0 0 0 0 0 -3.0846 -0.0575 1.3489 C 0 0 0 0 0 0 -1.1417 -0.6255 0.0460 O 0 0 0 0 0 0 0.0191 0.0339 0.3810 C 0 0 0 0 0 0 0.0681 1.3135 0.8217 C 0 0 0 0 0 0 1.2220 1.9789 1.1620 O 0 0 0 0 0 0 2.4344 1.3440 1.0052 C 0 0 0 0 0 0 2.5152 0.0008 0.5695 C 0 0 0 0 0 0 1.2679 -0.7359 0.2400 C 0 0 0 0 0 0 1.2815 -1.9118 -0.1208 O 0 0 0 0 0 0 3.7753 -0.6234 0.4457 C 0 0 0 0 0 0 4.9513 0.0824 0.7597 C 0 0 0 0 0 0 4.8743 1.4198 1.1922 C 0 0 0 0 0 0 3.6173 2.0581 1.3059 C 0 0 0 0 0 0 3.5225 3.5127 1.7454 C 0 0 0 0 0 0 4.2324 3.1477 4.0928 C 0 0 0 0 0 0 2.7123 4.9984 3.5333 C 0 0 0 0 0 0 6.0150 2.0914 1.5234 O 0 0 0 0 0 0 -4.6113 2.2509 -1.9885 C 0 0 0 0 0 0 -5.8816 -0.2607 2.6456 H 0 0 0 0 0 0 -4.4907 0.2738 3.5957 H 0 0 0 0 0 0 -5.6305 1.4604 2.9584 H 0 0 0 0 0 0 -5.7538 1.8874 0.4658 H 0 0 0 0 0 0 -2.2755 0.8184 -1.8525 H 0 0 0 0 0 0 -2.7095 -0.6527 2.1686 H 0 0 0 0 0 0 -0.8012 1.9427 0.9496 H 0 0 0 0 0 0 3.8412 -1.6505 0.1102 H 0 0 0 0 0 0 5.9043 -0.4201 0.6654 H 0 0 0 0 0 0 4.4501 4.0487 1.5370 H 0 0 0 0 0 0 2.7628 3.9975 1.1298 H 0 0 0 0 0 0 5.1586 3.7076 3.9506 H 0 0 0 0 0 0 3.9330 3.2496 5.1370 H 0 0 0 0 0 0 4.4513 2.0922 3.9266 H 0 0 0 0 0 0 1.8686 5.3042 2.9121 H 0 0 0 0 0 0 2.3839 5.0461 4.5729 H 0 0 0 0 0 0 3.5135 5.7274 3.3985 H 0 0 0 0 0 0 6.8097 1.6268 1.2870 H 0 0 0 0 0 0 -5.2920 1.6345 -2.5766 H 0 0 0 0 0 0 -5.1579 3.1287 -1.6425 H 0 0 0 0 0 0 -3.8072 2.5908 -2.6417 H 0 0 0 0 0 0 3.1656 3.6321 3.1812 N 0 3 0 0 0 0 2.3704 3.0203 3.3102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 46 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 46 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 46 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04036535 > 27.8941 > 5.63811e-05 > 1 > ZINC04036535-3376 $$$$ ZINC04037968 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.1458 2.3597 0.5049 C 0 0 0 0 0 0 -0.8106 2.5217 1.6968 C 0 0 0 0 0 0 -0.0579 2.3137 3.0236 C 0 0 0 0 0 0 -2.0407 1.6006 1.5388 C 0 0 2 0 0 0 -2.4612 1.7774 0.5467 H 0 0 0 0 0 0 -3.1384 1.8279 2.5989 C 0 0 0 0 0 0 -4.3733 0.9140 2.3710 C 0 0 1 0 0 0 -3.7974 -0.5313 2.3214 C 0 0 0 0 0 0 -2.6394 -0.6823 1.3140 C 0 0 0 0 0 0 -1.6149 0.2467 1.6313 O 0 0 0 0 0 0 -5.3256 1.0516 3.5921 C 0 0 0 0 0 0 -6.6863 0.3346 3.4459 C 0 0 0 0 0 0 -8.8632 -0.1089 4.5499 C 0 0 0 0 0 0 -9.6346 0.1794 5.8181 C 0 0 0 0 0 0 -10.4880 1.3134 5.8904 C 0 0 0 0 0 0 -11.1972 1.6061 7.0781 C 0 0 0 0 0 0 -11.0285 0.7439 8.1723 C 0 0 0 0 0 0 -10.2034 -0.3582 8.1039 C 0 0 0 0 0 0 -9.4880 -0.6750 6.9390 C 0 0 0 0 0 0 -10.2209 -1.0150 9.2895 O 0 0 0 0 0 0 -11.1063 -0.2976 10.1141 C 0 0 0 0 0 0 -11.5918 0.8134 9.4034 O 0 0 0 0 0 0 -5.1470 1.3261 1.0987 C 0 0 0 0 0 0 -5.5538 0.3850 0.1187 C 0 0 0 0 0 0 -6.2909 0.7897 -1.0106 C 0 0 0 0 0 0 -6.6439 2.1397 -1.1783 C 0 0 0 0 0 0 -6.2596 3.0849 -0.2121 C 0 0 0 0 0 0 -5.5224 2.6803 0.9167 C 0 0 0 0 0 0 0.5489 1.3473 0.4567 H 0 0 0 0 0 0 0.9881 3.0486 0.5747 H 0 0 0 0 0 0 -0.3609 2.5579 -0.4401 H 0 0 0 0 0 0 -1.1645 3.5535 1.6782 H 0 0 0 0 0 0 0.8223 2.9551 3.0776 H 0 0 0 0 0 0 -0.6771 2.5519 3.8870 H 0 0 0 0 0 0 0.2824 1.2827 3.1283 H 0 0 0 0 0 0 -2.7155 1.6076 3.5791 H 0 0 0 0 0 0 -3.4054 2.8828 2.6324 H 0 0 0 0 0 0 -3.3931 -0.7906 3.3011 H 0 0 0 0 0 0 -4.5647 -1.2786 2.1257 H 0 0 0 0 0 0 -2.2233 -1.6885 1.3717 H 0 0 0 0 0 0 -2.9643 -0.5390 0.2833 H 0 0 0 0 0 0 -4.8136 0.7009 4.4900 H 0 0 0 0 0 0 -5.5144 2.1134 3.7604 H 0 0 0 0 0 0 -7.2238 0.7052 2.5712 H 0 0 0 0 0 0 -6.5331 -0.7346 3.2928 H 0 0 0 0 0 0 -9.4175 0.2631 3.6857 H 0 0 0 0 0 0 -8.7536 -1.1877 4.4213 H 0 0 0 0 0 0 -10.6191 1.9668 5.0388 H 0 0 0 0 0 0 -11.8550 2.4612 7.1496 H 0 0 0 0 0 0 -8.8585 -1.5533 6.9220 H 0 0 0 0 0 0 -11.9404 -0.9387 10.4041 H 0 0 0 0 0 0 -10.5864 0.0388 11.0124 H 0 0 0 0 0 0 -5.3075 -0.6624 0.1925 H 0 0 0 0 0 0 -6.5789 0.0638 -1.7585 H 0 0 0 0 0 0 -7.2004 2.4509 -2.0516 H 0 0 0 0 0 0 -6.5242 4.1249 -0.3440 H 0 0 0 0 0 0 -5.2490 3.4367 1.6367 H 0 0 0 0 0 0 -7.5409 0.5393 4.6347 N 0 3 0 0 0 0 -7.6961 1.5288 4.7695 H 0 0 0 0 0 0 -7.0744 0.1812 5.4565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 58 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 58 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC04037968 > 4_S_10_2_6_5 > 7_S_23_6_8_11 > 38.0454 > 7.24336e-05 > 1 > 4_S_10_2_6_5 > 7_S_23_6_8_11 > 4_S_10_2_6_5 > 7_S_23_6_8_11 > ZINC04037968-3377 $$$$ ZINC04038808 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.1475 6.1679 -0.5847 C 0 0 0 0 0 0 3.2167 7.0424 -1.4521 C 0 0 1 0 0 0 3.2888 8.0710 -1.0915 H 0 0 0 0 0 0 3.7284 7.0108 -2.9100 C 0 0 0 0 0 0 2.8590 7.8554 -3.8454 C 0 0 0 0 0 0 1.4047 7.3926 -3.7497 C 0 0 0 0 0 0 0.9140 7.4380 -2.2948 C 0 0 0 0 0 0 1.2221 6.5834 -0.0009 C 0 0 0 0 0 0 -0.1146 5.8557 0.0558 C 0 0 0 0 0 0 -1.3273 6.5757 0.1599 C 0 0 0 0 0 0 -2.5526 5.8869 0.2350 C 0 0 0 0 0 0 -2.5709 4.4802 0.2011 C 0 0 0 0 0 0 -1.3655 3.7540 0.0841 C 0 0 0 0 0 0 -0.1361 4.4429 0.0064 C 0 0 0 0 0 0 1.0525 3.7670 -0.1393 O 0 0 0 0 0 0 1.0495 2.3929 -0.1055 C 0 0 0 0 0 0 -0.0435 1.6044 0.0114 C 0 0 0 0 0 0 -1.3713 2.2689 0.0525 C 0 0 0 0 0 0 -2.4275 1.6379 0.0591 O 0 0 0 0 0 0 0.1090 0.1312 -0.0232 C 0 0 0 0 0 0 -0.6082 -0.6857 0.8811 C 0 0 0 0 0 0 -0.4399 -2.0837 0.8649 C 0 0 0 0 0 0 0.4506 -2.6768 -0.0495 C 0 0 0 0 0 0 1.1742 -1.8710 -0.9485 C 0 0 0 0 0 0 1.0076 -0.4723 -0.9345 C 0 0 0 0 0 0 -1.3147 7.9400 0.1604 O 0 0 0 0 0 0 4.0157 5.1037 -0.7861 H 0 0 0 0 0 0 5.1947 6.4030 -0.7839 H 0 0 0 0 0 0 4.0115 6.3346 0.4838 H 0 0 0 0 0 0 4.7555 7.3788 -2.9545 H 0 0 0 0 0 0 3.7640 5.9829 -3.2763 H 0 0 0 0 0 0 2.9367 8.9116 -3.5805 H 0 0 0 0 0 0 3.2159 7.7700 -4.8736 H 0 0 0 0 0 0 0.7736 8.0275 -4.3746 H 0 0 0 0 0 0 1.3068 6.3820 -4.1505 H 0 0 0 0 0 0 -0.1144 7.0762 -2.2799 H 0 0 0 0 0 0 0.8805 8.4715 -1.9440 H 0 0 0 0 0 0 1.1448 7.5924 0.4067 H 0 0 0 0 0 0 1.8780 6.0452 0.6805 H 0 0 0 0 0 0 -3.4896 6.4209 0.3157 H 0 0 0 0 0 0 -3.5162 3.9565 0.2630 H 0 0 0 0 0 0 2.0529 1.9967 -0.1706 H 0 0 0 0 0 0 -1.2964 -0.2502 1.5919 H 0 0 0 0 0 0 -0.9966 -2.7026 1.5543 H 0 0 0 0 0 0 0.5764 -3.7504 -0.0618 H 0 0 0 0 0 0 1.8551 -2.3298 -1.6512 H 0 0 0 0 0 0 1.5670 0.1245 -1.6394 H 0 0 0 0 0 0 -2.1586 8.3270 0.3631 H 0 0 0 0 0 0 1.7767 6.6274 -1.3830 N 0 3 2 0 0 0 1.7333 5.6752 -1.7176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 49 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 49 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04038808 > 2_S_49_4_1_3 > 49_R_2_8_7_50 > 50.2426 > 6.16243e-05 > 1 > 2_S_49_4_1_3 > 49_R_2_8_7_50 > 2_S_49_4_1_3 > 49_R_2_8_7_50 > ZINC04038808-3378 $$$$ ZINC04040000 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.3536 7.6334 -3.5029 C 0 0 0 0 0 0 5.2389 8.3428 -4.0213 O 0 0 0 0 0 0 3.9692 7.9230 -3.6847 C 0 0 0 0 0 0 3.7068 6.8128 -2.8460 C 0 0 0 0 0 0 2.3847 6.4380 -2.5425 C 0 0 0 0 0 0 1.2958 7.1671 -3.0725 C 0 0 0 0 0 0 1.5601 8.2743 -3.9089 C 0 0 0 0 0 0 2.8879 8.6585 -4.2197 C 0 0 0 0 0 0 3.2029 9.7293 -5.0297 O 0 0 0 0 0 0 2.1488 10.4989 -5.5882 C 0 0 0 0 0 0 -0.1192 6.8081 -2.7790 C 0 0 0 0 0 0 -1.0842 7.4252 -3.2258 O 0 0 0 0 0 0 -0.3814 5.5999 -1.8680 C 0 0 0 0 0 0 -1.8904 5.3483 -1.6447 C 0 0 0 0 0 0 -3.6101 3.7910 -0.7258 C 0 0 0 0 0 0 -3.9176 3.4671 0.7452 C 0 0 0 0 0 0 -2.5391 3.2609 1.3703 C 0 0 1 0 0 0 -2.2119 2.2478 1.1261 H 0 0 0 0 0 0 -1.6681 4.2427 0.5888 C 0 0 0 0 0 0 -2.4650 3.4265 2.8798 C 0 0 0 0 0 0 -2.8828 4.6257 3.5018 C 0 0 0 0 0 0 -2.8003 4.7663 4.9005 C 0 0 0 0 0 0 -2.3011 3.7119 5.6873 C 0 0 0 0 0 0 -1.8856 2.5150 5.0751 C 0 0 0 0 0 0 -1.9672 2.3719 3.6767 C 0 0 0 0 0 0 6.3557 6.5947 -3.8358 H 0 0 0 0 0 0 7.2719 8.0960 -3.8647 H 0 0 0 0 0 0 6.3763 7.6665 -2.4129 H 0 0 0 0 0 0 4.5114 6.2316 -2.4224 H 0 0 0 0 0 0 2.2397 5.5846 -1.8986 H 0 0 0 0 0 0 0.7241 8.8275 -4.3108 H 0 0 0 0 0 0 2.5726 11.2987 -6.1955 H 0 0 0 0 0 0 1.5138 9.8947 -6.2373 H 0 0 0 0 0 0 1.5390 10.9634 -4.8123 H 0 0 0 0 0 0 0.1207 5.7852 -0.9183 H 0 0 0 0 0 0 0.0862 4.7274 -2.3248 H 0 0 0 0 0 0 -2.3747 5.2047 -2.6135 H 0 0 0 0 0 0 -2.3567 6.2293 -1.1972 H 0 0 0 0 0 0 -3.7921 2.9220 -1.3605 H 0 0 0 0 0 0 -4.2629 4.5916 -1.0805 H 0 0 0 0 0 0 -4.5708 2.6017 0.8708 H 0 0 0 0 0 0 -4.4245 4.3200 1.1991 H 0 0 0 0 0 0 -1.8102 5.2569 0.9676 H 0 0 0 0 0 0 -0.6060 4.0048 0.6676 H 0 0 0 0 0 0 -3.2746 5.4501 2.9247 H 0 0 0 0 0 0 -3.1230 5.6823 5.3757 H 0 0 0 0 0 0 -2.2405 3.8193 6.7615 H 0 0 0 0 0 0 -1.5066 1.7049 5.6827 H 0 0 0 0 0 0 -1.6452 1.4411 3.2317 H 0 0 0 0 0 0 -2.1686 4.1560 -0.8023 N 0 3 2 0 0 0 -1.7103 3.3609 -1.2277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04040000 > 17_R_19_20_16_18 > 50_S_19_14_15_51 > 65.2536 > 6.86621e-05 > 1 > 17_R_19_20_16_18 > 50_S_19_14_15_51 > 17_R_19_20_16_18 > 50_S_19_14_15_51 > ZINC04040000-3379 $$$$ ZINC04040188 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.1636 8.3067 -0.1061 C 0 0 0 0 0 0 0.8930 7.1578 -0.8987 O 0 0 0 0 0 0 1.9497 6.3327 -1.2092 C 0 0 0 0 0 0 3.1979 6.3521 -0.5402 C 0 0 0 0 0 0 4.2109 5.4422 -0.9011 C 0 0 0 0 0 0 3.9860 4.4975 -1.9202 C 0 0 0 0 0 0 2.7484 4.4695 -2.5912 C 0 0 0 0 0 0 1.7436 5.3959 -2.2403 C 0 0 0 0 0 0 2.4741 3.4172 -3.6462 C 0 0 0 0 0 0 1.3046 2.6514 -3.2736 N 0 0 0 0 0 0 0.8619 1.3821 -3.5855 C 0 0 0 0 0 0 1.4042 0.6118 -4.5113 N 0 0 0 0 0 0 0.6263 -0.5280 -4.4252 C 0 0 0 0 0 0 0.6796 -1.7313 -5.1576 C 0 0 0 0 0 0 -0.2240 -2.7786 -4.8785 C 0 0 0 0 0 0 -1.1908 -2.6375 -3.8610 C 0 0 0 0 0 0 -1.2631 -1.4463 -3.1112 C 0 0 0 0 0 0 -0.3608 -0.4034 -3.3981 C 0 0 0 0 0 0 -0.1513 0.8636 -2.8576 N 0 0 0 0 0 0 -0.8353 1.4806 -1.7318 C 0 0 0 0 0 0 0.0582 1.4384 -0.4697 C 0 0 0 0 0 0 -0.0171 3.7794 0.3489 C 0 0 0 0 0 0 -0.5883 4.7184 1.4249 C 0 0 0 0 0 0 -0.1445 4.2843 2.8275 C 0 0 0 0 0 0 -0.5078 2.8125 3.0647 C 0 0 0 0 0 0 0.0612 1.9134 1.9524 C 0 0 0 0 0 0 1.9723 8.9049 -0.5291 H 0 0 0 0 0 0 0.2746 8.9364 -0.0682 H 0 0 0 0 0 0 1.4163 8.0329 0.9189 H 0 0 0 0 0 0 3.4049 7.0565 0.2517 H 0 0 0 0 0 0 5.1650 5.4688 -0.3933 H 0 0 0 0 0 0 4.7667 3.7970 -2.1838 H 0 0 0 0 0 0 0.8008 5.3955 -2.7675 H 0 0 0 0 0 0 3.3293 2.7484 -3.7598 H 0 0 0 0 0 0 2.3101 3.8952 -4.6134 H 0 0 0 0 0 0 0.6530 3.2165 -2.7650 H 0 0 0 0 0 0 1.4197 -1.8408 -5.9368 H 0 0 0 0 0 0 -0.1753 -3.6958 -5.4514 H 0 0 0 0 0 0 -1.8787 -3.4505 -3.6638 H 0 0 0 0 0 0 -2.0109 -1.3479 -2.3407 H 0 0 0 0 0 0 -1.7771 0.9584 -1.5584 H 0 0 0 0 0 0 -1.1013 2.4967 -2.0227 H 0 0 0 0 0 0 0.0647 0.4088 -0.1062 H 0 0 0 0 0 0 1.0988 1.6680 -0.7097 H 0 0 0 0 0 0 1.0711 3.8724 0.3204 H 0 0 0 0 0 0 -0.3790 4.1066 -0.6256 H 0 0 0 0 0 0 -1.6780 4.7385 1.3689 H 0 0 0 0 0 0 -0.2588 5.7418 1.2345 H 0 0 0 0 0 0 -0.6121 4.9168 3.5847 H 0 0 0 0 0 0 0.9327 4.4248 2.9360 H 0 0 0 0 0 0 -1.5925 2.7037 3.1196 H 0 0 0 0 0 0 -0.1244 2.4911 4.0352 H 0 0 0 0 0 0 -0.2532 0.8839 2.1337 H 0 0 0 0 0 0 1.1528 1.9185 1.9915 H 0 0 0 0 0 0 -0.3956 2.3596 0.6068 N 0 3 0 0 0 0 -1.4051 2.3176 0.6286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04040188 > 23.0088 > 4.77029e-05 > 1 > ZINC04040188-3380 $$$$ ZINC04040188 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.5342 6.5468 1.2317 C 0 0 0 0 0 0 1.7140 5.9921 0.2097 O 0 0 0 0 0 0 2.3427 5.2865 -0.7898 C 0 0 0 0 0 0 3.6059 4.6650 -0.6414 C 0 0 0 0 0 0 4.1572 3.9165 -1.6998 C 0 0 0 0 0 0 3.4510 3.7691 -2.9087 C 0 0 0 0 0 0 2.1940 4.3858 -3.0653 C 0 0 0 0 0 0 1.6540 5.1504 -2.0111 C 0 0 0 0 0 0 1.3945 4.1993 -4.3367 C 0 0 0 0 0 0 0.2838 3.2841 -4.1207 N 0 0 0 0 0 0 0.4142 1.9604 -3.9815 C 0 0 0 0 0 0 0.9690 -0.1647 -4.3692 C 0 0 0 0 0 0 1.4619 -1.3585 -4.8913 C 0 0 0 0 0 0 1.1437 -2.5415 -4.1893 C 0 0 0 0 0 0 0.3656 -2.5089 -3.0124 C 0 0 0 0 0 0 -0.1256 -1.2926 -2.4837 C 0 0 0 0 0 0 0.1868 -0.1247 -3.1831 C 0 0 0 0 0 0 -0.1222 1.2315 -2.9668 N 0 0 0 0 0 0 -0.8848 1.6634 -1.7779 C 0 0 0 0 0 0 0.0611 2.1463 -0.6481 C 0 0 0 0 0 0 -1.2906 4.0688 0.2110 C 0 0 0 0 0 0 -2.0298 4.6339 1.4366 C 0 0 0 0 0 0 -1.0810 4.7944 2.6297 C 0 0 0 0 0 0 -0.3844 3.4615 2.9256 C 0 0 0 0 0 0 0.3248 2.9212 1.6722 C 0 0 0 0 0 0 3.3778 7.1004 0.8157 H 0 0 0 0 0 0 1.9462 7.2448 1.8280 H 0 0 0 0 0 0 2.9092 5.7754 1.9051 H 0 0 0 0 0 0 4.1745 4.7526 0.2731 H 0 0 0 0 0 0 5.1309 3.4600 -1.5835 H 0 0 0 0 0 0 3.8885 3.1939 -3.7126 H 0 0 0 0 0 0 0.6993 5.6404 -2.1361 H 0 0 0 0 0 0 2.0417 3.8408 -5.1389 H 0 0 0 0 0 0 1.0098 5.1679 -4.6623 H 0 0 0 0 0 0 -0.4796 3.7165 -3.6231 H 0 0 0 0 0 0 2.0555 -1.4017 -5.7965 H 0 0 0 0 0 0 1.4993 -3.4967 -4.5650 H 0 0 0 0 0 0 0.1382 -3.4451 -2.5118 H 0 0 0 0 0 0 -0.7317 -1.3040 -1.5901 H 0 0 0 0 0 0 -1.5316 0.8519 -1.4434 H 0 0 0 0 0 0 -1.5479 2.4584 -2.1180 H 0 0 0 0 0 0 0.6372 1.2857 -0.3034 H 0 0 0 0 0 0 0.7954 2.8449 -1.0441 H 0 0 0 0 0 0 -0.5572 4.7959 -0.1381 H 0 0 0 0 0 0 -2.0157 3.9486 -0.5928 H 0 0 0 0 0 0 -2.8627 3.9841 1.7110 H 0 0 0 0 0 0 -2.4726 5.6012 1.1902 H 0 0 0 0 0 0 -1.6312 5.1379 3.5081 H 0 0 0 0 0 0 -0.3381 5.5652 2.4145 H 0 0 0 0 0 0 -1.1123 2.7361 3.2935 H 0 0 0 0 0 0 0.3383 3.5975 3.7327 H 0 0 0 0 0 0 0.7793 1.9585 1.9130 H 0 0 0 0 0 0 1.1431 3.5894 1.3961 H 0 0 0 0 0 0 -0.6160 2.7744 0.5240 N 0 3 0 0 0 0 -1.3386 2.1423 0.8395 H 0 0 0 0 0 0 1.0949 1.1504 -4.8226 N 0 3 0 0 0 0 1.5601 1.4697 -5.6621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 18 1 0 0 0 11 56 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 12 56 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC04040188 > 109.243 > 0.000125919 > 1 > ZINC04040188-3381 $$$$ ZINC04040271 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.4215 5.7850 5.8206 C 0 0 0 0 0 0 -1.7323 4.5785 7.1799 C 0 0 0 0 0 0 -0.5731 5.5403 7.0169 C 0 0 0 0 0 0 0.5368 5.1729 6.2238 C 0 0 0 0 0 0 1.6055 6.0718 6.0471 C 0 0 0 0 0 0 1.5720 7.3369 6.6634 C 0 0 0 0 0 0 0.4715 7.7032 7.4612 C 0 0 0 0 0 0 -0.6000 6.8072 7.6399 C 0 0 0 0 0 0 -3.3107 3.3138 5.7498 C 0 0 0 0 0 0 -3.6644 3.1149 4.2802 C 0 0 0 0 0 0 -5.0009 3.2181 3.8297 C 0 0 0 0 0 0 -5.3107 2.9939 2.4729 C 0 0 0 0 0 0 -4.2891 2.6790 1.5564 C 0 0 0 0 0 0 -2.9535 2.6015 1.9968 C 0 0 0 0 0 0 -2.6348 2.8226 3.3559 C 0 0 0 0 0 0 -1.3247 2.7938 3.8053 O 0 0 0 0 0 0 -0.2418 2.5587 2.9863 C 0 0 0 0 0 0 0.9031 2.5929 3.4265 O 0 0 0 0 0 0 -0.5778 2.2921 1.5690 C 0 0 0 0 0 0 -1.8255 2.3137 1.1160 C 0 0 0 0 0 0 -1.9096 2.0115 -0.3571 C 0 0 0 0 0 0 -0.4290 1.7880 -0.7652 C 0 0 0 0 0 0 0.4386 1.9769 0.5069 C 0 0 0 0 0 0 -5.9908 3.5547 4.7056 O 0 0 0 0 0 0 -4.1717 5.8242 6.6119 H 0 0 0 0 0 0 -2.8310 6.7008 5.8677 H 0 0 0 0 0 0 -3.9462 5.7958 4.8643 H 0 0 0 0 0 0 -2.3303 4.8267 8.0590 H 0 0 0 0 0 0 -1.3056 3.5906 7.3642 H 0 0 0 0 0 0 0.5936 4.2026 5.7481 H 0 0 0 0 0 0 2.4580 5.7898 5.4437 H 0 0 0 0 0 0 2.3969 8.0239 6.5314 H 0 0 0 0 0 0 0.4566 8.6728 7.9404 H 0 0 0 0 0 0 -1.4324 7.1060 8.2619 H 0 0 0 0 0 0 -4.1912 3.2835 6.3933 H 0 0 0 0 0 0 -2.7034 2.4566 6.0454 H 0 0 0 0 0 0 -6.3293 3.0648 2.1164 H 0 0 0 0 0 0 -4.5340 2.5105 0.5169 H 0 0 0 0 0 0 -2.3537 2.8482 -0.8980 H 0 0 0 0 0 0 -2.5140 1.1205 -0.5332 H 0 0 0 0 0 0 -0.1318 2.4947 -1.5417 H 0 0 0 0 0 0 -0.2907 0.7876 -1.1786 H 0 0 0 0 0 0 0.9910 1.0718 0.7633 H 0 0 0 0 0 0 1.1479 2.7988 0.4001 H 0 0 0 0 0 0 -6.8664 3.4946 4.3412 H 0 0 0 0 0 0 -2.5640 4.5795 5.9525 N 0 3 1 0 0 0 -1.8900 4.6147 5.1990 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 46 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04040271 > 46_S_9_2_1_47 > 35.236 > 9.8727e-05 > 1 > 46_S_9_2_1_47 > 46_S_9_2_1_47 > ZINC04040271-3382 $$$$ ZINC04040415 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.0121 5.8233 -1.7286 C 0 0 0 0 0 0 -1.3486 5.8496 -0.2165 C 0 0 0 0 0 0 -0.2912 5.0600 0.5878 C 0 0 0 0 0 0 -0.3163 3.5901 0.2481 C 0 0 0 0 0 0 0.8782 2.8411 0.2354 C 0 0 0 0 0 0 0.8523 1.4833 -0.1315 C 0 0 0 0 0 0 -0.3644 0.8760 -0.4919 C 0 0 0 0 0 0 -1.5573 1.6231 -0.4729 C 0 0 0 0 0 0 -1.5438 2.9831 -0.0890 C 0 0 0 0 0 0 -2.8551 3.7700 -0.0416 C 0 0 1 0 0 0 -3.3310 3.5603 -1.0014 H 0 0 0 0 0 0 -3.8493 5.9904 -0.5612 C 0 0 0 0 0 0 -3.7739 3.2057 1.0833 C 0 0 0 0 0 0 -3.3381 3.6232 2.4921 C 0 0 0 0 0 0 -3.0877 4.8156 2.6761 O 0 0 0 0 0 0 -3.2357 2.6620 3.4252 N 0 0 0 0 0 0 -2.8320 2.7925 4.7818 C 0 0 0 0 0 0 -2.3032 1.6498 5.4175 C 0 0 0 0 0 0 -1.8982 1.7010 6.7655 C 0 0 0 0 0 0 -2.0259 2.9002 7.5075 C 0 0 0 0 0 0 -2.5687 4.0338 6.8737 C 0 0 0 0 0 0 -2.9743 3.9866 5.5268 C 0 0 0 0 0 0 -1.6565 3.0422 8.8261 O 0 0 0 0 0 0 -1.1218 1.9125 9.5009 C 0 0 0 0 0 0 -1.2743 7.3135 0.2761 C 0 0 0 0 0 0 -1.0795 4.8230 -2.1575 H 0 0 0 0 0 0 -1.6639 6.4740 -2.3118 H 0 0 0 0 0 0 0.0076 6.1701 -1.9047 H 0 0 0 0 0 0 -0.4563 5.1627 1.6624 H 0 0 0 0 0 0 0.7079 5.4563 0.3950 H 0 0 0 0 0 0 1.8223 3.2998 0.4969 H 0 0 0 0 0 0 1.7685 0.9088 -0.1455 H 0 0 0 0 0 0 -0.3783 -0.1656 -0.7829 H 0 0 0 0 0 0 -2.4802 1.1350 -0.7535 H 0 0 0 0 0 0 -3.8250 5.9259 -1.6495 H 0 0 0 0 0 0 -4.7998 5.5708 -0.2316 H 0 0 0 0 0 0 -3.8737 7.0425 -0.2805 H 0 0 0 0 0 0 -4.7931 3.5688 0.9506 H 0 0 0 0 0 0 -3.8458 2.1195 1.0157 H 0 0 0 0 0 0 -3.3957 1.7124 3.1239 H 0 0 0 0 0 0 -2.1922 0.7196 4.8797 H 0 0 0 0 0 0 -1.4923 0.8052 7.2101 H 0 0 0 0 0 0 -2.6791 4.9504 7.4349 H 0 0 0 0 0 0 -3.4016 4.8786 5.0950 H 0 0 0 0 0 0 -0.8869 2.1861 10.5296 H 0 0 0 0 0 0 -1.8390 1.0913 9.5346 H 0 0 0 0 0 0 -0.1985 1.5683 9.0330 H 0 0 0 0 0 0 -0.2531 7.6944 0.2167 H 0 0 0 0 0 0 -1.8808 7.9953 -0.3202 H 0 0 0 0 0 0 -1.5868 7.4091 1.3177 H 0 0 0 0 0 0 -2.7056 5.2665 0.0584 N 0 3 2 0 0 0 -2.8048 5.4082 1.0657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 51 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04040415 > 10_R_51_9_13_11 > 51_S_2_10_12_52 > 28.7995 > 9.54498e-05 > 1 > 10_R_51_9_13_11 > 51_S_2_10_12_52 > 10_R_51_9_13_11 > 51_S_2_10_12_52 > ZINC04040415-3383 $$$$ ZINC04040580 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 10.5561 2.2439 -0.8763 C 0 0 0 0 0 0 9.4769 2.3079 0.0456 O 0 0 0 0 0 0 8.2269 1.9237 -0.3826 C 0 0 0 0 0 0 7.1986 1.9273 0.5795 C 0 0 0 0 0 0 5.8858 1.5527 0.2375 C 0 0 0 0 0 0 5.5827 1.1726 -1.0868 C 0 0 0 0 0 0 6.6076 1.1588 -2.0569 C 0 0 0 0 0 0 7.9204 1.5326 -1.7089 C 0 0 0 0 0 0 4.1623 0.7938 -1.4621 C 0 0 0 0 0 0 3.7653 2.8213 -2.8655 C 0 0 0 0 0 0 2.5328 3.6675 -3.1683 C 0 0 0 0 0 0 1.4482 2.7777 -2.9322 O 0 0 0 0 0 0 1.7621 1.8731 -1.9133 C 0 0 0 0 0 0 1.1816 2.2938 -0.5518 C 0 0 0 0 0 0 -0.3306 2.0049 -0.5607 C 0 0 0 0 0 0 -0.5957 0.6156 -0.9471 N 0 0 0 0 0 0 -0.0965 0.2776 -2.2834 C 0 0 0 0 0 0 1.4308 0.4239 -2.3366 C 0 0 0 0 0 0 -1.3508 -0.2360 -0.2095 C 0 0 0 0 0 0 -2.4323 0.2365 0.5683 C 0 0 0 0 0 0 -3.2115 -0.6533 1.3340 C 0 0 0 0 0 0 -2.9293 -2.0379 1.3424 C 0 0 0 0 0 0 -1.8495 -2.5105 0.5628 C 0 0 0 0 0 0 -1.0712 -1.6213 -0.2044 C 0 0 0 0 0 0 -3.7444 -2.9709 2.1484 N 0 3 0 0 0 0 -3.4519 -4.1618 2.1215 O 0 0 0 0 0 0 -4.6684 -2.5077 2.8083 O 0 5 0 0 0 0 10.7040 1.2293 -1.2489 H 0 0 0 0 0 0 10.4027 2.9202 -1.7182 H 0 0 0 0 0 0 11.4756 2.5469 -0.3751 H 0 0 0 0 0 0 7.4316 2.2155 1.5955 H 0 0 0 0 0 0 5.1295 1.5549 1.0099 H 0 0 0 0 0 0 6.4054 0.8593 -3.0760 H 0 0 0 0 0 0 8.6807 1.5093 -2.4759 H 0 0 0 0 0 0 3.7391 0.2297 -0.6294 H 0 0 0 0 0 0 4.1679 0.1349 -2.3322 H 0 0 0 0 0 0 4.6491 3.4264 -2.6575 H 0 0 0 0 0 0 3.9820 2.1756 -3.7181 H 0 0 0 0 0 0 2.4624 4.5133 -2.4824 H 0 0 0 0 0 0 2.5226 4.0540 -4.1882 H 0 0 0 0 0 0 1.3759 3.3498 -0.3591 H 0 0 0 0 0 0 1.6490 1.7105 0.2436 H 0 0 0 0 0 0 -0.8409 2.6704 -1.2597 H 0 0 0 0 0 0 -0.7324 2.2272 0.4284 H 0 0 0 0 0 0 -0.3947 -0.7276 -2.5840 H 0 0 0 0 0 0 -0.5610 0.9480 -3.0093 H 0 0 0 0 0 0 1.8460 -0.3058 -1.6434 H 0 0 0 0 0 0 1.8156 0.2211 -3.3372 H 0 0 0 0 0 0 -2.6985 1.2828 0.5736 H 0 0 0 0 0 0 -4.0374 -0.2686 1.9155 H 0 0 0 0 0 0 -1.6149 -3.5654 0.5530 H 0 0 0 0 0 0 -0.2488 -2.0222 -0.7767 H 0 0 0 0 0 0 3.3489 2.0110 -1.7133 N 0 3 1 0 0 0 3.5005 2.5935 -0.9019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 53 54 1 0 0 0 M CHG 3 25 1 27 -1 53 1 M END > ZINC04040580 > 53_S_13_10_9_54 > 59.3921 > 6.80086e-05 > 1 > 53_S_13_10_9_54 > 53_S_13_10_9_54 > ZINC04040580-3384 $$$$ ZINC04043408 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.8338 -2.8138 -2.9165 C 0 0 0 0 0 0 -1.2886 -2.3950 -1.5076 C 0 0 0 0 0 0 -0.2330 -2.8327 -0.4759 C 0 0 0 0 0 0 -1.5853 -0.8785 -1.4510 C 0 0 2 0 0 0 -0.6655 -0.3342 -1.6748 H 0 0 0 0 0 0 -2.1751 -0.4045 -0.1066 C 0 0 0 0 0 0 -2.4474 1.1264 -0.0708 C 0 0 1 0 0 0 -3.3478 1.3954 -1.3156 C 0 0 0 0 0 0 -2.7936 0.7899 -2.6231 C 0 0 0 0 0 0 -2.5681 -0.5969 -2.4394 O 0 0 0 0 0 0 -3.2799 1.4533 1.2051 C 0 0 0 0 0 0 -3.3978 2.9527 1.5486 C 0 0 0 0 0 0 -4.2803 4.5663 3.2170 C 0 0 0 0 0 0 -5.1103 4.6365 4.4493 C 0 0 0 0 0 0 -4.9845 5.2850 5.6460 C 0 0 0 0 0 0 -6.1193 4.9147 6.4198 C 0 0 0 0 0 0 -6.8501 4.0627 5.6418 C 0 0 0 0 0 0 -6.2414 3.8750 4.4376 O 0 0 0 0 0 0 -1.1210 1.9421 -0.0589 C 0 0 0 0 0 0 -0.8534 2.9185 -1.0549 C 0 0 0 0 0 0 0.3418 3.6577 -1.0602 C 0 0 0 0 0 0 1.2972 3.4520 -0.0557 C 0 0 0 0 0 0 1.0464 2.5156 0.9592 C 0 0 0 0 0 0 -0.1526 1.7612 0.9740 C 0 0 0 0 0 0 -0.4241 0.8955 2.0098 O 0 0 0 0 0 0 0.6807 0.2274 2.6088 C 0 0 0 0 0 0 0.0793 -2.2956 -3.2106 H 0 0 0 0 0 0 -0.6406 -3.8856 -2.9693 H 0 0 0 0 0 0 -1.5953 -2.5892 -3.6641 H 0 0 0 0 0 0 -2.2129 -2.9328 -1.2909 H 0 0 0 0 0 0 -0.5830 -2.7089 0.5479 H 0 0 0 0 0 0 0.0145 -3.8882 -0.5948 H 0 0 0 0 0 0 0.6908 -2.2640 -0.5881 H 0 0 0 0 0 0 -1.5313 -0.7118 0.7108 H 0 0 0 0 0 0 -3.1087 -0.9460 0.0522 H 0 0 0 0 0 0 -4.3207 0.9264 -1.1615 H 0 0 0 0 0 0 -3.5657 2.4548 -1.4456 H 0 0 0 0 0 0 -3.5182 0.9180 -3.4276 H 0 0 0 0 0 0 -1.8733 1.2661 -2.9593 H 0 0 0 0 0 0 -4.2732 1.0102 1.1172 H 0 0 0 0 0 0 -2.8317 0.9453 2.0589 H 0 0 0 0 0 0 -2.4107 3.4029 1.6645 H 0 0 0 0 0 0 -3.8961 3.4848 0.7367 H 0 0 0 0 0 0 -3.2976 5.0054 3.3978 H 0 0 0 0 0 0 -4.7551 5.1449 2.4228 H 0 0 0 0 0 0 -4.1836 5.9512 5.9378 H 0 0 0 0 0 0 -6.3738 5.2343 7.4217 H 0 0 0 0 0 0 -7.7811 3.5303 5.7889 H 0 0 0 0 0 0 -1.5446 3.1319 -1.8532 H 0 0 0 0 0 0 0.5294 4.3818 -1.8414 H 0 0 0 0 0 0 2.2190 4.0168 -0.0589 H 0 0 0 0 0 0 1.7918 2.4019 1.7319 H 0 0 0 0 0 0 0.3180 -0.6284 3.1781 H 0 0 0 0 0 0 1.3799 -0.1498 1.8603 H 0 0 0 0 0 0 1.2135 0.8794 3.3016 H 0 0 0 0 0 0 -4.1411 3.1573 2.8084 N 0 3 0 0 0 0 -3.6765 2.6665 3.5595 H 0 0 0 0 0 0 -5.0781 2.7854 2.7288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 56 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 56 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC04043408 > 4_S_10_2_6_5 > 7_S_19_6_8_11 > 21.2327 > 7.70297e-05 > 1 > 4_S_10_2_6_5 > 7_S_19_6_8_11 > 4_S_10_2_6_5 > 7_S_19_6_8_11 > ZINC04043408-3385 $$$$ ZINC04043438 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -1.6066 5.0020 -0.4028 C 0 0 0 0 0 0 -1.8453 3.6133 0.1640 C 0 0 0 0 0 0 -2.9581 2.9298 -0.1733 C 0 0 0 0 0 0 -3.2983 1.5264 0.3188 C 0 0 0 0 0 0 -2.2880 0.9664 1.3489 C 0 0 0 0 0 0 -0.8418 1.4304 1.0710 C 0 0 1 0 0 0 -0.8847 2.9654 1.0512 C 0 0 0 0 0 0 -0.1295 3.7213 1.8744 C 0 0 0 0 0 0 0.6911 3.1774 3.0260 C 0 0 1 0 0 0 0.4474 3.7820 3.9023 H 0 0 0 0 0 0 0.3579 1.7214 3.3728 C 0 0 1 0 0 0 -0.5142 1.6630 4.0253 H 0 0 0 0 0 0 0.1517 0.8547 2.1196 C 0 0 0 0 0 0 1.5375 1.3110 4.0544 O 0 0 0 0 0 0 2.6007 2.0658 3.7782 C 0 0 0 0 0 0 3.7418 1.9603 4.2249 O 0 0 0 0 0 0 2.2031 3.1737 2.8110 C 0 0 2 0 0 0 2.4281 2.8268 1.8014 H 0 0 0 0 0 0 2.9210 4.5123 3.1016 C 0 0 0 0 0 0 5.1503 5.5717 3.4612 C 0 0 0 0 0 0 6.6277 5.3253 3.2537 C 0 0 0 0 0 0 7.2736 5.8045 2.0821 C 0 0 0 0 0 0 8.6500 5.5615 1.8684 C 0 0 0 0 0 0 9.3475 4.8358 2.8461 C 0 0 0 0 0 0 8.7238 4.3712 3.9841 C 0 0 0 0 0 0 7.3598 4.5974 4.2242 C 0 0 0 0 0 0 9.6190 3.7070 4.7554 O 0 0 0 0 0 0 10.8448 3.7767 4.0697 C 0 0 0 0 0 0 10.6552 4.4787 2.8669 O 0 0 0 0 0 0 -0.3746 0.8978 -0.3077 C 0 0 0 0 0 0 -0.5489 5.1604 -0.6134 H 0 0 0 0 0 0 -2.1514 5.1437 -1.3372 H 0 0 0 0 0 0 -1.9428 5.7633 0.3016 H 0 0 0 0 0 0 -3.6798 3.3765 -0.8431 H 0 0 0 0 0 0 -4.3029 1.5271 0.7435 H 0 0 0 0 0 0 -3.3365 0.8725 -0.5533 H 0 0 0 0 0 0 -2.3550 -0.1225 1.3710 H 0 0 0 0 0 0 -2.5833 1.3033 2.3440 H 0 0 0 0 0 0 -0.2172 4.7974 1.8355 H 0 0 0 0 0 0 -0.1489 -0.1516 2.4152 H 0 0 0 0 0 0 1.1246 0.7213 1.6452 H 0 0 0 0 0 0 2.5613 5.2835 2.4188 H 0 0 0 0 0 0 2.6697 4.8440 4.1114 H 0 0 0 0 0 0 4.8430 6.4688 2.9203 H 0 0 0 0 0 0 4.9524 5.7488 4.5203 H 0 0 0 0 0 0 6.7296 6.3699 1.3382 H 0 0 0 0 0 0 9.1592 5.9225 0.9857 H 0 0 0 0 0 0 6.9076 4.2208 5.1309 H 0 0 0 0 0 0 11.5813 4.2965 4.6846 H 0 0 0 0 0 0 11.2063 2.7699 3.8549 H 0 0 0 0 0 0 -0.3627 -0.1929 -0.3258 H 0 0 0 0 0 0 0.6313 1.2411 -0.5509 H 0 0 0 0 0 0 -1.0144 1.2191 -1.1293 H 0 0 0 0 0 0 4.3962 4.3982 2.9851 N 0 3 0 0 0 0 4.6640 4.2129 2.0289 H 0 0 0 0 0 0 4.6880 3.5981 3.5423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC04043438 > 6_R_7_13_5_30 > 9_R_11_17_8_10 > 11_R_14_9_13_12 > 17_S_15_19_9_18 > 42.4312 > 9.13451e-05 > 1 > 6_R_7_13_5_30 > 9_R_11_17_8_10 > 11_R_14_9_13_12 > 17_S_15_19_9_18 > 6_R_7_13_5_30 > 9_R_11_17_8_10 > 11_R_14_9_13_12 > 17_S_15_19_9_18 > ZINC04043438-3386 $$$$ ZINC04046445 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.8333 1.7603 -0.1256 C 0 0 0 0 0 0 1.3946 2.0960 0.0472 C 0 0 0 0 0 0 0.1370 1.7380 0.8579 C 0 0 0 0 0 0 -0.0635 0.2927 0.9071 N 0 0 0 0 0 0 1.0917 -0.5188 1.2926 C 0 0 0 0 0 0 2.3722 -0.1158 0.5325 C 0 0 0 0 0 0 -1.2832 -0.2549 0.6844 C 0 0 0 0 0 0 -2.3265 0.0970 1.5673 C 0 0 0 0 0 0 -3.6084 -0.4642 1.4283 C 0 0 0 0 0 0 -3.8753 -1.3928 0.3995 C 0 0 0 0 0 0 -2.8404 -1.7364 -0.4930 C 0 0 0 0 0 0 -1.5508 -1.1706 -0.3764 C 0 0 0 0 0 0 -0.5377 -1.5406 -1.3825 N 0 3 0 0 0 0 -0.4616 -2.7203 -1.7044 O 0 0 0 0 0 0 0.1791 -0.6580 -1.8498 O 0 5 0 0 0 0 -5.2051 -2.0021 0.2359 C 0 0 0 0 0 0 -6.1842 -1.7064 1.0139 N 0 0 0 0 0 0 -7.3436 -2.3092 0.7861 N 0 0 0 0 0 0 -8.4644 -2.1082 1.5106 C 0 0 0 0 0 0 -8.5031 -1.2116 2.6040 C 0 0 0 0 0 0 -9.6933 -1.0297 3.3355 C 0 0 0 0 0 0 -10.8548 -1.7416 2.9813 C 0 0 0 0 0 0 -10.8237 -2.6356 1.8944 C 0 0 0 0 0 0 -9.6334 -2.8174 1.1629 C 0 0 0 0 0 0 3.8042 1.5169 -1.1895 H 0 0 0 0 0 0 4.0005 2.8345 -0.0302 H 0 0 0 0 0 0 4.6954 1.2545 0.3123 H 0 0 0 0 0 0 1.2334 1.8572 -1.0064 H 0 0 0 0 0 0 1.5686 3.1720 0.1026 H 0 0 0 0 0 0 -0.7343 2.2236 0.4122 H 0 0 0 0 0 0 0.2137 2.1210 1.8772 H 0 0 0 0 0 0 1.2437 -0.4027 2.3673 H 0 0 0 0 0 0 0.8866 -1.5798 1.1349 H 0 0 0 0 0 0 3.2307 -0.6219 0.9774 H 0 0 0 0 0 0 2.3182 -0.4603 -0.5010 H 0 0 0 0 0 0 -2.1505 0.7885 2.3786 H 0 0 0 0 0 0 -4.3873 -0.1840 2.1249 H 0 0 0 0 0 0 -3.0334 -2.4361 -1.2944 H 0 0 0 0 0 0 -5.3417 -2.7213 -0.5741 H 0 0 0 0 0 0 -7.4358 -2.9737 0.0303 H 0 0 0 0 0 0 -7.6218 -0.6575 2.8897 H 0 0 0 0 0 0 -9.7134 -0.3430 4.1690 H 0 0 0 0 0 0 -11.7680 -1.6023 3.5425 H 0 0 0 0 0 0 -11.7141 -3.1830 1.6209 H 0 0 0 0 0 0 -9.6311 -3.5079 0.3328 H 0 0 0 0 0 0 2.5790 1.3551 0.5510 N 0 3 0 0 0 0 2.6647 1.6076 1.5252 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 46 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 3 13 1 15 -1 46 1 M END > ZINC04046445 > 80.4253 > 6.85652e-05 > 1 > ZINC04046445-3387 $$$$ ZINC04050798 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.1046 0.2107 -0.1041 C 0 0 0 0 0 0 -0.0057 1.6107 -0.0013 C 0 0 0 0 0 0 1.2487 2.2428 0.0961 C 0 0 0 0 0 0 2.4185 1.4442 0.0908 C 0 0 0 0 0 0 2.3250 0.0424 -0.0160 C 0 0 0 0 0 0 1.0629 -0.5808 -0.1205 C 0 0 0 0 0 0 0.9636 -2.0891 -0.2532 C 0 0 0 0 0 0 0.2151 -2.1142 -2.6265 C 0 0 0 0 0 0 0.6290 -2.5039 -4.0550 C 0 0 0 0 0 0 0.9899 -3.9199 -4.1513 N 0 0 0 0 0 0 1.9559 -4.3853 -3.1553 C 0 0 0 0 0 0 1.5447 -3.9803 -1.7287 C 0 0 0 0 0 0 0.6151 -4.6874 -5.2054 C 0 0 0 0 0 0 1.5216 -5.5963 -5.7978 C 0 0 0 0 0 0 1.1305 -6.3928 -6.8923 C 0 0 0 0 0 0 -0.1769 -6.3036 -7.4212 C 0 0 0 0 0 0 -1.0832 -5.3966 -6.8273 C 0 0 0 0 0 0 -0.6927 -4.5982 -5.7339 C 0 0 0 0 0 0 -0.5873 -7.1407 -8.5683 N 0 3 0 0 0 0 -1.7333 -7.0203 -8.9877 O 0 0 0 0 0 0 0.2381 -7.9147 -9.0408 O 0 5 0 0 0 0 1.2426 3.6158 0.1910 O 0 0 0 0 0 0 2.4775 4.2930 0.3778 C 0 0 0 0 0 0 2.1879 5.7933 0.4976 C 0 0 0 0 0 0 3.4552 6.6299 0.7099 C 0 0 0 0 0 0 3.1350 7.9192 0.7968 F 0 0 0 0 0 0 -1.0864 -0.2378 -0.1659 H 0 0 0 0 0 0 -0.9020 2.2159 0.0116 H 0 0 0 0 0 0 3.3997 1.8884 0.1720 H 0 0 0 0 0 0 3.2358 -0.5395 -0.0052 H 0 0 0 0 0 0 1.6821 -2.5319 0.4393 H 0 0 0 0 0 0 -0.0222 -2.4366 0.0628 H 0 0 0 0 0 0 -0.7392 -2.5822 -2.3778 H 0 0 0 0 0 0 0.0548 -1.0358 -2.5937 H 0 0 0 0 0 0 1.4919 -1.9125 -4.3668 H 0 0 0 0 0 0 -0.1666 -2.2377 -4.7521 H 0 0 0 0 0 0 2.9394 -3.9808 -3.4020 H 0 0 0 0 0 0 2.0515 -5.4726 -3.1933 H 0 0 0 0 0 0 2.3431 -4.2494 -1.0349 H 0 0 0 0 0 0 0.6623 -4.5490 -1.4281 H 0 0 0 0 0 0 2.5361 -5.6869 -5.4392 H 0 0 0 0 0 0 1.8428 -7.0763 -7.3329 H 0 0 0 0 0 0 -2.0900 -5.3144 -7.2122 H 0 0 0 0 0 0 -1.4258 -3.9337 -5.3025 H 0 0 0 0 0 0 2.9708 3.9372 1.2839 H 0 0 0 0 0 0 3.1407 4.1111 -0.4693 H 0 0 0 0 0 0 1.6751 6.1366 -0.4017 H 0 0 0 0 0 0 1.4999 5.9649 1.3263 H 0 0 0 0 0 0 3.9697 6.3612 1.6331 H 0 0 0 0 0 0 4.1552 6.5260 -0.1198 H 0 0 0 0 0 0 1.2496 -2.5278 -1.6416 N 0 3 0 0 0 0 2.0950 -2.0526 -1.9216 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 51 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 3 19 1 21 -1 51 1 M END > ZINC04050798 > 51.8599 > 4.15805e-05 > 1 > ZINC04050798-3388 $$$$ ZINC04051184 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.3727 3.9955 -6.7486 C 0 0 0 0 0 0 -3.6294 4.6643 -5.7395 O 0 0 0 0 0 0 -3.3660 3.9908 -4.5684 C 0 0 0 0 0 0 -2.6448 4.6886 -3.5821 C 0 0 0 0 0 0 -2.3293 4.0822 -2.3519 C 0 0 0 0 0 0 -2.7293 2.7548 -2.0814 C 0 0 0 0 0 0 -3.4518 2.0520 -3.0720 C 0 0 0 0 0 0 -3.7695 2.6607 -4.3018 C 0 0 0 0 0 0 -2.4220 2.1667 -0.8983 N 0 0 0 0 0 0 -2.1193 0.7394 -0.7876 C 0 0 0 0 0 0 -0.8768 0.4919 0.0864 C 0 0 0 0 0 0 -1.2543 2.6448 1.2367 C 0 0 0 0 0 0 -2.5064 2.8798 0.3771 C 0 0 0 0 0 0 0.1061 0.8605 2.3358 C 0 0 0 0 0 0 -0.3551 1.0591 3.7835 C 0 0 0 0 0 0 -1.4423 0.5688 4.2415 N 0 0 0 0 0 0 -2.1122 -0.2652 3.2860 O 0 0 0 0 0 0 0.4991 1.9361 4.6227 C 0 0 0 0 0 0 1.9109 1.8336 4.5950 C 0 0 0 0 0 0 2.7076 2.6778 5.3932 C 0 0 0 0 0 0 2.1030 3.6294 6.2346 C 0 0 0 0 0 0 0.7009 3.7305 6.2843 C 0 0 0 0 0 0 -0.0953 2.8860 5.4865 C 0 0 0 0 0 0 -4.5018 4.6621 -7.6014 H 0 0 0 0 0 0 -3.8525 3.1048 -7.1032 H 0 0 0 0 0 0 -5.3665 3.7180 -6.3947 H 0 0 0 0 0 0 -2.3293 5.7032 -3.7779 H 0 0 0 0 0 0 -1.7602 4.6534 -1.6353 H 0 0 0 0 0 0 -3.7926 1.0424 -2.9001 H 0 0 0 0 0 0 -4.3283 2.0865 -5.0249 H 0 0 0 0 0 0 -1.9440 0.3031 -1.7730 H 0 0 0 0 0 0 -2.9887 0.2260 -0.3728 H 0 0 0 0 0 0 -0.7541 -0.5818 0.2391 H 0 0 0 0 0 0 0.0152 0.8418 -0.4368 H 0 0 0 0 0 0 -0.3931 3.1278 0.7710 H 0 0 0 0 0 0 -1.3961 3.1222 2.2074 H 0 0 0 0 0 0 -2.6652 3.9497 0.2355 H 0 0 0 0 0 0 -3.3929 2.5255 0.9065 H 0 0 0 0 0 0 0.4051 -0.1832 2.2284 H 0 0 0 0 0 0 0.9824 1.4676 2.1054 H 0 0 0 0 0 0 -2.7219 -0.7476 3.8411 H 0 0 0 0 0 0 2.4052 1.0974 3.9776 H 0 0 0 0 0 0 3.7853 2.5912 5.3710 H 0 0 0 0 0 0 2.7143 4.2733 6.8525 H 0 0 0 0 0 0 0.2367 4.4520 6.9427 H 0 0 0 0 0 0 -1.1715 2.9722 5.5489 H 0 0 0 0 0 0 -0.9893 1.1898 1.3907 N 0 3 0 0 0 0 -1.7997 0.7928 1.8613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 47 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04051184 > 48.815 > 7.70068e-05 > 1 > ZINC04051184-3389 $$$$ ZINC04052120 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.2499 4.4037 -1.6003 C 0 0 0 0 0 0 3.7644 3.0952 -1.5421 C 0 0 0 0 0 0 2.9999 2.0693 -0.9577 C 0 0 0 0 0 0 1.7249 2.3587 -0.4369 C 0 0 0 0 0 0 1.1770 3.6753 -0.4936 C 0 0 0 0 0 0 1.9712 4.6893 -1.0809 C 0 0 0 0 0 0 -0.1328 3.6414 0.0929 C 0 0 0 0 0 0 -0.3401 2.3445 0.4863 C 0 0 0 0 0 0 0.7746 1.5654 0.1898 N 0 0 0 0 0 0 0.9149 0.1376 0.4507 C 0 0 0 0 0 0 0.0697 -0.3272 1.6261 C 0 0 0 0 0 0 0.4410 0.0201 2.9428 C 0 0 0 0 0 0 -0.3489 -0.3949 4.0331 C 0 0 0 0 0 0 -1.5099 -1.1590 3.8120 C 0 0 0 0 0 0 -1.8799 -1.5125 2.5007 C 0 0 0 0 0 0 -1.0923 -1.0983 1.4082 C 0 0 0 0 0 0 -2.2740 -1.5477 4.8583 F 0 0 0 0 0 0 -1.0898 4.7817 0.2443 C 0 0 0 0 0 0 -1.8751 5.0292 -1.0579 C 0 0 0 0 0 0 -4.0415 5.8624 -0.1939 C 0 0 0 0 0 0 -4.9552 7.0730 0.0689 C 0 0 0 0 0 0 -5.5166 7.7722 -1.5112 S 0 0 0 0 0 0 -6.1687 9.0595 -1.2632 O 0 0 0 0 0 0 -6.1716 6.6906 -2.2534 O 0 0 0 0 0 0 -3.9051 8.0615 -2.2988 C 0 0 0 0 0 0 -3.0946 6.7529 -2.3227 C 0 0 0 0 0 0 3.8475 5.1901 -2.0423 H 0 0 0 0 0 0 4.7477 2.8804 -1.9398 H 0 0 0 0 0 0 3.3984 1.0669 -0.9080 H 0 0 0 0 0 0 1.6060 5.7022 -1.1286 H 0 0 0 0 0 0 -1.1963 1.8976 0.9751 H 0 0 0 0 0 0 0.6509 -0.4097 -0.4552 H 0 0 0 0 0 0 1.9617 -0.0855 0.6629 H 0 0 0 0 0 0 1.3309 0.6075 3.1196 H 0 0 0 0 0 0 -0.0674 -0.1318 5.0423 H 0 0 0 0 0 0 -2.7683 -2.1056 2.3399 H 0 0 0 0 0 0 -1.3843 -1.3787 0.4063 H 0 0 0 0 0 0 -1.7607 4.5710 1.0771 H 0 0 0 0 0 0 -0.5366 5.6791 0.5255 H 0 0 0 0 0 0 -1.1441 5.2032 -1.8503 H 0 0 0 0 0 0 -2.4241 4.1316 -1.3515 H 0 0 0 0 0 0 -4.6068 5.0960 -0.7295 H 0 0 0 0 0 0 -3.7815 5.4250 0.7695 H 0 0 0 0 0 0 -4.4930 7.8671 0.6551 H 0 0 0 0 0 0 -5.8599 6.7742 0.6031 H 0 0 0 0 0 0 -3.4122 8.8869 -1.7855 H 0 0 0 0 0 0 -4.1236 8.4072 -3.3117 H 0 0 0 0 0 0 -2.1593 6.9462 -2.8505 H 0 0 0 0 0 0 -3.6297 6.0060 -2.9142 H 0 0 0 0 0 0 -2.8034 6.1920 -0.9673 N 0 3 0 0 0 0 -2.2823 6.8920 -0.4557 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04052120 > 6.20804 > 9.12388e-05 > 1 > ZINC04052120-3390 $$$$ ZINC04052828 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.8817 5.9647 -14.0605 C 0 0 0 0 0 0 -6.3405 5.4763 -12.7325 C 0 0 0 0 0 0 -6.2638 4.0962 -12.4616 C 0 0 0 0 0 0 -5.7629 3.6451 -11.2251 C 0 0 0 0 0 0 -5.3377 4.5631 -10.2418 C 0 0 0 0 0 0 -5.4141 5.9482 -10.5215 C 0 0 0 0 0 0 -5.9143 6.4002 -11.7582 C 0 0 0 0 0 0 -4.8629 4.0696 -9.0772 N 0 0 0 0 0 0 -4.5014 4.7744 -7.9341 C 0 0 0 0 0 0 -3.8409 4.2569 -6.8816 C 0 0 0 0 0 0 -3.4978 5.0830 -5.7007 C 0 0 0 0 0 0 -3.5616 6.3126 -5.7410 O 0 0 0 0 0 0 -3.0371 4.3873 -4.4566 C 0 0 0 0 0 0 -2.3726 5.1417 -3.4634 C 0 0 0 0 0 0 -1.9194 4.5376 -2.2754 C 0 0 0 0 0 0 -2.1188 3.1584 -2.0471 C 0 0 0 0 0 0 -2.7808 2.4000 -3.0387 C 0 0 0 0 0 0 -3.2368 3.0048 -4.2272 C 0 0 0 0 0 0 -1.6840 2.5762 -0.9015 N 0 0 0 0 0 0 -1.1726 1.2055 -0.8700 C 0 0 0 0 0 0 0.1034 1.0961 -0.0152 C 0 0 0 0 0 0 -0.5457 3.1119 1.2391 C 0 0 0 0 0 0 -1.8323 3.2215 0.4045 C 0 0 0 0 0 0 1.0802 1.5280 2.2122 C 0 0 0 0 0 0 -7.9585 6.1216 -13.9934 H 0 0 0 0 0 0 -6.4149 6.9070 -14.3488 H 0 0 0 0 0 0 -6.6889 5.2396 -14.8517 H 0 0 0 0 0 0 -6.5894 3.3777 -13.1998 H 0 0 0 0 0 0 -5.7152 2.5824 -11.0407 H 0 0 0 0 0 0 -5.0863 6.6879 -9.8086 H 0 0 0 0 0 0 -5.9665 7.4614 -11.9540 H 0 0 0 0 0 0 -4.7340 3.0687 -9.0730 H 0 0 0 0 0 0 -4.8032 5.8126 -7.9264 H 0 0 0 0 0 0 -3.5439 3.2215 -6.8940 H 0 0 0 0 0 0 -2.2045 6.2000 -3.6126 H 0 0 0 0 0 0 -1.4030 5.1554 -1.5569 H 0 0 0 0 0 0 -2.9740 1.3477 -2.8937 H 0 0 0 0 0 0 -3.7640 2.3887 -4.9397 H 0 0 0 0 0 0 -0.9467 0.8567 -1.8798 H 0 0 0 0 0 0 -1.9529 0.5470 -0.4840 H 0 0 0 0 0 0 0.3891 0.0470 0.0796 H 0 0 0 0 0 0 0.9268 1.6012 -0.5244 H 0 0 0 0 0 0 0.2385 3.7232 0.7880 H 0 0 0 0 0 0 -0.7248 3.5146 2.2376 H 0 0 0 0 0 0 -2.1237 4.2686 0.3101 H 0 0 0 0 0 0 -2.6604 2.7402 0.9279 H 0 0 0 0 0 0 1.9521 2.0540 1.8190 H 0 0 0 0 0 0 0.8761 1.9140 3.2123 H 0 0 0 0 0 0 1.3408 0.4733 2.3155 H 0 0 0 0 0 0 -0.0951 1.7002 1.3266 N 0 3 0 0 0 0 -0.8650 1.1947 1.7417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 50 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04052828 > 70.1219 > 8.02995e-05 > 1 > ZINC04052828-3391 $$$$ ZINC04054198 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.9098 4.3166 -0.3948 C 0 0 0 0 0 0 -5.2676 3.0514 -0.0793 N 0 0 0 0 0 0 -3.9206 2.7961 -0.2740 C 0 0 0 0 0 0 -3.6568 1.5061 0.1018 C 0 0 0 0 0 0 -4.8945 0.9449 0.5214 C 0 0 0 0 0 0 -5.8684 1.9008 0.4221 C 0 0 0 0 0 0 -7.3256 1.8116 0.7530 C 0 0 0 0 0 0 -7.0899 1.2607 3.1649 C 0 0 0 0 0 0 -7.2928 1.8053 4.5876 C 0 0 0 0 0 0 -8.6784 2.2192 4.8133 N 0 0 0 0 0 0 -9.2287 3.1271 3.8076 C 0 0 0 0 0 0 -9.0108 2.5882 2.3828 C 0 0 0 0 0 0 -9.3601 1.8858 5.9379 C 0 0 0 0 0 0 -10.2035 2.8231 6.5763 C 0 0 0 0 0 0 -10.9139 2.4780 7.7425 C 0 0 0 0 0 0 -10.7971 1.1802 8.2949 C 0 0 0 0 0 0 -9.9591 0.2473 7.6570 C 0 0 0 0 0 0 -9.2467 0.5919 6.4933 C 0 0 0 0 0 0 -11.4530 0.7544 9.4276 O 0 0 0 0 0 0 -12.2921 1.6771 10.1076 C 0 0 0 0 0 0 -2.3216 0.8502 0.0076 C 0 0 0 0 0 0 -2.2608 -0.3773 0.0441 O 0 0 0 0 0 0 -1.1054 1.6963 -0.1456 C 0 0 0 0 0 0 -0.0946 1.2903 -1.0452 C 0 0 0 0 0 0 1.0735 2.0622 -1.2019 C 0 0 0 0 0 0 1.2451 3.2404 -0.4510 C 0 0 0 0 0 0 0.2528 3.6432 0.4626 C 0 0 0 0 0 0 -0.9159 2.8717 0.6194 C 0 0 0 0 0 0 -6.6023 4.1836 -1.2269 H 0 0 0 0 0 0 -6.4481 4.6976 0.4724 H 0 0 0 0 0 0 -5.1628 5.0564 -0.6879 H 0 0 0 0 0 0 -3.2619 3.5522 -0.6838 H 0 0 0 0 0 0 -5.0352 -0.0750 0.8543 H 0 0 0 0 0 0 -7.8912 2.4350 0.0589 H 0 0 0 0 0 0 -7.6846 0.7928 0.5941 H 0 0 0 0 0 0 -7.6127 0.3085 3.0563 H 0 0 0 0 0 0 -6.0290 1.0551 3.0193 H 0 0 0 0 0 0 -6.6487 2.6712 4.7514 H 0 0 0 0 0 0 -6.9653 1.0639 5.3178 H 0 0 0 0 0 0 -8.7641 4.1077 3.9257 H 0 0 0 0 0 0 -10.2996 3.2722 3.9647 H 0 0 0 0 0 0 -9.3367 3.3395 1.6615 H 0 0 0 0 0 0 -9.6381 1.7082 2.2259 H 0 0 0 0 0 0 -10.3061 3.8280 6.1962 H 0 0 0 0 0 0 -11.5406 3.2290 8.1985 H 0 0 0 0 0 0 -9.8664 -0.7473 8.0691 H 0 0 0 0 0 0 -8.6310 -0.1648 6.0325 H 0 0 0 0 0 0 -11.7303 2.5435 10.4591 H 0 0 0 0 0 0 -13.1142 2.0113 9.4733 H 0 0 0 0 0 0 -12.7274 1.1912 10.9809 H 0 0 0 0 0 0 -0.2132 0.3810 -1.6190 H 0 0 0 0 0 0 1.8414 1.7465 -1.8943 H 0 0 0 0 0 0 2.1444 3.8287 -0.5688 H 0 0 0 0 0 0 0.3957 4.5401 1.0486 H 0 0 0 0 0 0 -1.6595 3.1824 1.3386 H 0 0 0 0 0 0 -7.5888 2.2281 2.1513 N 0 3 0 0 0 0 -7.0548 3.0710 2.2999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 56 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 56 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04054198 > 64.545 > 6.52994e-05 > 1 > ZINC04054198-3392 $$$$ ZINC04056871 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.1562 0.4999 0.2070 C 0 0 0 0 0 0 -0.9563 1.4190 0.0975 C 0 0 0 0 0 0 -1.1415 2.8075 -0.0433 C 0 0 0 0 0 0 -0.0252 3.6572 -0.1417 C 0 0 0 0 0 0 1.2793 3.1223 -0.0982 C 0 0 0 0 0 0 2.3927 3.9855 -0.1979 C 0 0 0 0 0 0 3.6753 3.4109 -0.1493 C 0 0 0 0 0 0 4.9514 4.0164 -0.2238 C 0 0 0 0 0 0 5.7860 2.9250 -0.1169 C 0 0 0 0 0 0 5.0986 1.7226 0.0148 O 0 0 0 0 0 0 3.7528 2.0260 -0.0053 C 0 0 0 0 0 0 2.7207 1.1516 0.0945 N 0 0 0 0 0 0 1.4873 1.7162 0.0464 C 0 0 0 0 0 0 0.3495 0.8879 0.1427 C 0 0 0 0 0 0 7.2562 2.8683 -0.1245 C 0 0 0 0 0 0 7.9469 3.8760 -0.2466 O 0 0 0 0 0 0 7.7786 1.6445 0.0106 N 0 0 0 0 0 0 9.2073 1.3705 0.0371 C 0 0 0 0 0 0 9.4837 -0.1417 0.0431 C 0 0 0 0 0 0 10.9940 -0.4559 0.0630 C 0 0 0 0 0 0 10.7496 -2.7116 1.0840 C 0 0 0 0 0 0 11.3182 -4.1374 1.2332 C 0 0 0 0 0 0 12.6027 -4.1873 2.0787 C 0 0 0 0 0 0 13.8496 -3.6391 1.3728 C 0 0 0 0 0 0 13.6856 -2.2171 0.8128 C 0 0 0 0 0 0 12.7317 -2.1613 -0.3968 C 0 0 0 0 0 0 -2.4454 0.3806 1.2515 H 0 0 0 0 0 0 -3.0084 0.9032 -0.3410 H 0 0 0 0 0 0 -1.9318 -0.4859 -0.2017 H 0 0 0 0 0 0 -2.1383 3.2252 -0.0758 H 0 0 0 0 0 0 -0.1782 4.7214 -0.2500 H 0 0 0 0 0 0 2.2684 5.0526 -0.3079 H 0 0 0 0 0 0 5.1656 5.0694 -0.3358 H 0 0 0 0 0 0 0.4899 -0.1773 0.2542 H 0 0 0 0 0 0 7.1045 0.8981 0.1111 H 0 0 0 0 0 0 9.6745 1.8406 -0.8314 H 0 0 0 0 0 0 9.6381 1.8455 0.9211 H 0 0 0 0 0 0 8.9909 -0.5776 0.9133 H 0 0 0 0 0 0 9.0228 -0.5896 -0.8392 H 0 0 0 0 0 0 11.4539 0.0764 -0.7719 H 0 0 0 0 0 0 11.4502 -0.0508 0.9685 H 0 0 0 0 0 0 10.8789 -2.1718 2.0243 H 0 0 0 0 0 0 9.6718 -2.7943 0.9361 H 0 0 0 0 0 0 11.4497 -4.6347 0.2711 H 0 0 0 0 0 0 10.5719 -4.7349 1.7606 H 0 0 0 0 0 0 12.7993 -5.2238 2.3604 H 0 0 0 0 0 0 12.4499 -3.6594 3.0218 H 0 0 0 0 0 0 14.1501 -4.3207 0.5749 H 0 0 0 0 0 0 14.6787 -3.6469 2.0833 H 0 0 0 0 0 0 14.6722 -1.8906 0.4779 H 0 0 0 0 0 0 13.3997 -1.5132 1.5956 H 0 0 0 0 0 0 12.8037 -3.0902 -0.9650 H 0 0 0 0 0 0 13.0800 -1.3951 -1.0918 H 0 0 0 0 0 0 11.3013 -1.9113 -0.0510 N 0 3 0 0 0 0 10.7994 -2.2266 -0.8707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04056871 > 35.857 > 8.8908e-05 > 1 > ZINC04056871-3393 $$$$ ZINC04057413 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.3704 -2.2805 -3.3952 C 0 0 0 0 0 0 7.3099 -2.4045 -2.1842 C 0 0 0 0 0 0 7.6703 -4.8692 -2.1703 C 0 0 0 0 0 0 8.9730 -5.2335 -1.4633 C 0 0 0 0 0 0 8.6731 -4.8957 -0.0086 C 0 0 0 0 0 0 7.7325 -3.6802 -0.0808 C 0 0 2 0 0 0 8.3446 -2.7833 0.0373 H 0 0 0 0 0 0 6.6733 -3.7085 1.0525 C 0 0 0 0 0 0 5.6651 -2.6511 0.9753 N 0 0 0 0 0 0 4.6042 -2.6596 0.1622 C 0 0 0 0 0 0 4.5069 -3.4819 -0.7494 O 0 0 0 0 0 0 3.5987 -1.6092 0.3886 C 0 0 0 0 0 0 2.3974 -1.4043 -0.2565 C 0 0 0 0 0 0 1.9019 -0.2492 0.3958 C 0 0 0 0 0 0 0.6980 0.4672 0.1895 C 0 0 0 0 0 0 0.4269 1.5651 0.9369 N 0 0 0 0 0 0 1.2819 2.0019 1.8954 C 0 0 0 0 0 0 0.9773 3.1444 2.6626 C 0 0 0 0 0 0 1.8593 3.6056 3.6609 C 0 0 0 0 0 0 3.0676 2.9257 3.9080 C 0 0 0 0 0 0 3.3934 1.7825 3.1540 C 0 0 0 0 0 0 2.5033 1.3316 2.1587 C 0 0 0 0 0 0 2.7800 0.2017 1.3821 C 0 0 0 0 0 0 3.8590 -0.6636 1.3760 O 0 0 0 0 0 0 -0.3265 0.0632 -0.8484 C 0 0 0 0 0 0 6.4900 -1.3064 -3.8721 H 0 0 0 0 0 0 6.5674 -3.0326 -4.1591 H 0 0 0 0 0 0 5.3225 -2.3665 -3.1044 H 0 0 0 0 0 0 7.0902 -1.5753 -1.5091 H 0 0 0 0 0 0 8.3499 -2.2842 -2.4938 H 0 0 0 0 0 0 6.9524 -5.6844 -2.0608 H 0 0 0 0 0 0 7.8157 -4.7119 -3.2399 H 0 0 0 0 0 0 9.2566 -6.2776 -1.6078 H 0 0 0 0 0 0 9.7909 -4.6127 -1.8340 H 0 0 0 0 0 0 9.5769 -4.6956 0.5698 H 0 0 0 0 0 0 8.1742 -5.7473 0.4583 H 0 0 0 0 0 0 7.1731 -3.6275 2.0193 H 0 0 0 0 0 0 6.1594 -4.6727 1.0675 H 0 0 0 0 0 0 5.6477 -1.9439 1.7016 H 0 0 0 0 0 0 1.9111 -1.9490 -1.0526 H 0 0 0 0 0 0 0.0523 3.6721 2.4812 H 0 0 0 0 0 0 1.6041 4.4830 4.2373 H 0 0 0 0 0 0 3.7400 3.2822 4.6756 H 0 0 0 0 0 0 4.3180 1.2578 3.3419 H 0 0 0 0 0 0 0.1138 0.0886 -1.8447 H 0 0 0 0 0 0 -0.6874 -0.9457 -0.6502 H 0 0 0 0 0 0 -1.1825 0.7389 -0.8366 H 0 0 0 0 0 0 7.1381 -3.6874 -1.4502 N 0 3 1 0 0 0 6.1300 -3.8074 -1.3249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 48 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04057413 > 6_R_48_8_5_7 > 48_S_6_3_2_49 > 31.7122 > 5.59234e-05 > 1 > 6_R_48_8_5_7 > 48_S_6_3_2_49 > 6_R_48_8_5_7 > 48_S_6_3_2_49 > ZINC04057413-3394 $$$$ ZINC04058130 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.6738 1.3306 9.6521 C 0 0 0 0 0 0 -2.4679 2.2802 9.6074 C 0 0 0 0 0 0 -1.3563 1.8483 10.6082 C 0 0 0 0 0 0 -0.2167 1.5571 9.6953 C 0 0 0 0 0 0 1.0766 1.1217 10.0257 C 0 0 0 0 0 0 1.9885 0.9138 8.9688 C 0 0 0 0 0 0 1.5997 1.1401 7.6260 C 0 0 0 0 0 0 0.2840 1.5801 7.3160 C 0 0 0 0 0 0 -0.6052 1.7805 8.3876 C 0 0 0 0 0 0 -1.9035 2.1957 8.2855 O 0 0 0 0 0 0 -0.1858 1.8293 6.0461 O 0 0 0 0 0 0 0.6450 1.5098 4.9462 C 0 0 0 0 0 0 -0.1956 1.8143 3.6993 C 0 0 1 0 0 0 -0.6318 2.8122 3.7876 H 0 0 0 0 0 0 0.5854 1.6898 2.3849 C 0 0 0 0 0 0 0.1177 1.2410 -0.0380 C 0 0 0 0 0 0 -0.8236 1.7870 -1.0905 C 0 0 0 0 0 0 -1.0904 1.0841 -2.2767 C 0 0 0 0 0 0 -1.9842 1.6502 -3.2035 C 0 0 0 0 0 0 -2.5720 2.8883 -2.8957 C 0 0 0 0 0 0 -2.2503 3.5135 -1.6811 C 0 0 0 0 0 0 -1.3970 2.9718 -0.7817 N 0 0 0 0 0 0 -1.2339 0.8548 3.6174 O 0 0 0 0 0 0 -2.8974 3.7377 9.8292 C 0 0 0 0 0 0 -4.1534 1.3440 10.6312 H 0 0 0 0 0 0 -4.4227 1.6105 8.9109 H 0 0 0 0 0 0 -3.3725 0.3039 9.4423 H 0 0 0 0 0 0 -1.6220 0.9560 11.1762 H 0 0 0 0 0 0 -1.0869 2.6395 11.3088 H 0 0 0 0 0 0 1.3645 0.9521 11.0537 H 0 0 0 0 0 0 2.9925 0.5803 9.1899 H 0 0 0 0 0 0 2.3347 0.9708 6.8552 H 0 0 0 0 0 0 0.9584 0.4640 4.9688 H 0 0 0 0 0 0 1.5366 2.1391 4.9632 H 0 0 0 0 0 0 1.1440 0.7517 2.3786 H 0 0 0 0 0 0 1.3063 2.5015 2.2721 H 0 0 0 0 0 0 0.1721 0.1521 -0.0795 H 0 0 0 0 0 0 1.1147 1.6408 -0.2298 H 0 0 0 0 0 0 -0.6235 0.1331 -2.4947 H 0 0 0 0 0 0 -2.2141 1.1465 -4.1319 H 0 0 0 0 0 0 -3.2621 3.3558 -3.5845 H 0 0 0 0 0 0 -2.6901 4.4646 -1.4189 H 0 0 0 0 0 0 -1.6243 0.7967 4.4886 H 0 0 0 0 0 0 -2.0464 4.4143 9.7449 H 0 0 0 0 0 0 -3.6363 4.0473 9.0897 H 0 0 0 0 0 0 -3.3370 3.8764 10.8173 H 0 0 0 0 0 0 -0.3797 1.6859 1.2718 N 0 3 0 0 0 0 -0.7704 2.6051 1.0858 H 0 0 0 0 0 0 -1.1517 1.1021 1.5749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC04058130 > 13_R_23_12_15_14 > -46.7821 > 8.09973e-05 > 1 > 13_R_23_12_15_14 > 13_R_23_12_15_14 > ZINC04058130-3395 $$$$ ZINC04058131 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.0404 -2.1240 3.3586 C 0 0 0 0 0 0 4.7493 -0.6427 3.6398 C 0 0 0 0 0 0 6.0118 0.2432 3.4273 C 0 0 0 0 0 0 5.5835 1.1253 2.3069 C 0 0 0 0 0 0 6.3118 2.1432 1.6705 C 0 0 0 0 0 0 5.6791 2.8451 0.6221 C 0 0 0 0 0 0 4.3551 2.5239 0.2355 C 0 0 0 0 0 0 3.6373 1.4895 0.8956 C 0 0 0 0 0 0 4.2908 0.8050 1.9364 C 0 0 0 0 0 0 3.7630 -0.2103 2.6841 O 0 0 0 0 0 0 2.3514 1.1034 0.5909 O 0 0 0 0 0 0 1.6282 1.8617 -0.3598 C 0 0 0 0 0 0 0.2272 1.2370 -0.3981 C 0 0 2 0 0 0 0.3135 0.1535 -0.5091 H 0 0 0 0 0 0 -0.6743 1.8141 -1.4968 C 0 0 0 0 0 0 -3.1241 2.0893 -1.9589 C 0 0 0 0 0 0 -4.3461 1.1955 -1.9538 C 0 0 0 0 0 0 -5.6463 1.7250 -1.9177 C 0 0 0 0 0 0 -6.7327 0.8317 -1.9047 C 0 0 0 0 0 0 -6.4652 -0.5471 -1.9222 C 0 0 0 0 0 0 -5.1315 -0.9835 -1.9505 C 0 0 0 0 0 0 -4.0815 -0.1304 -1.9560 N 0 0 0 0 0 0 -0.4251 1.5322 0.8236 O 0 0 0 0 0 0 4.1471 -0.4486 5.0390 C 0 0 0 0 0 0 5.7842 -2.5209 4.0501 H 0 0 0 0 0 0 4.1382 -2.7280 3.4572 H 0 0 0 0 0 0 5.4188 -2.2636 2.3455 H 0 0 0 0 0 0 6.8906 -0.3347 3.1389 H 0 0 0 0 0 0 6.2611 0.8417 4.3043 H 0 0 0 0 0 0 7.3222 2.3809 1.9721 H 0 0 0 0 0 0 6.2133 3.6332 0.1108 H 0 0 0 0 0 0 3.9180 3.0867 -0.5738 H 0 0 0 0 0 0 2.1055 1.7779 -1.3377 H 0 0 0 0 0 0 1.5853 2.9175 -0.0843 H 0 0 0 0 0 0 -0.6278 2.9047 -1.4730 H 0 0 0 0 0 0 -0.3486 1.4936 -2.4879 H 0 0 0 0 0 0 -3.3341 3.0528 -1.4922 H 0 0 0 0 0 0 -2.8346 2.2673 -2.9958 H 0 0 0 0 0 0 -5.8291 2.7911 -1.9082 H 0 0 0 0 0 0 -7.7503 1.1956 -1.8828 H 0 0 0 0 0 0 -7.2744 -1.2644 -1.9154 H 0 0 0 0 0 0 -4.8983 -2.0381 -1.9619 H 0 0 0 0 0 0 0.1974 1.3354 1.5226 H 0 0 0 0 0 0 3.8933 0.5971 5.2151 H 0 0 0 0 0 0 3.2342 -1.0323 5.1589 H 0 0 0 0 0 0 4.8448 -0.7581 5.8177 H 0 0 0 0 0 0 -2.0583 1.3829 -1.2337 N 0 3 0 0 0 0 -2.1917 1.4718 -0.2322 H 0 0 0 0 0 0 -2.2157 0.4048 -1.4588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC04058131 > 13_S_23_12_15_14 > -46.7821 > 8.14269e-05 > 1 > 13_S_23_12_15_14 > 13_S_23_12_15_14 > ZINC04058131-3396 $$$$ ZINC04058422 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.3847 -0.3591 7.2052 C 0 0 0 0 0 0 4.2638 0.4790 7.0641 C 0 0 0 0 0 0 3.6173 0.5911 5.8178 C 0 0 0 0 0 0 4.0835 -0.1323 4.6952 C 0 0 0 0 0 0 5.2127 -0.9705 4.8499 C 0 0 0 0 0 0 5.8581 -1.0841 6.0966 C 0 0 0 0 0 0 3.4621 -0.0208 3.4942 N 0 0 0 0 0 0 4.1890 -0.1065 2.2272 C 0 0 0 0 0 0 3.7174 0.9673 1.2313 C 0 0 0 0 0 0 1.5358 1.0804 2.3802 C 0 0 0 0 0 0 2.0040 -0.0003 3.3684 C 0 0 0 0 0 0 1.7257 1.8500 0.0221 C 0 0 0 0 0 0 1.8690 1.1660 -1.3484 C 0 0 2 0 0 0 2.9137 1.1651 -1.6660 H 0 0 0 0 0 0 1.0102 1.8126 -2.4438 C 0 0 0 0 0 0 1.4123 1.2165 -3.6658 O 0 0 0 0 0 0 0.7948 1.6260 -4.8275 C 0 0 0 0 0 0 -0.2321 2.6023 -4.8866 C 0 0 0 0 0 0 -0.8063 2.9575 -6.1232 C 0 0 0 0 0 0 -0.3645 2.3455 -7.3107 C 0 0 0 0 0 0 0.6538 1.3762 -7.2608 C 0 0 0 0 0 0 1.2276 1.0210 -6.0249 C 0 0 0 0 0 0 1.4339 -0.1699 -1.1670 O 0 0 0 0 0 0 5.8800 -0.4469 8.1624 H 0 0 0 0 0 0 3.9015 1.0389 7.9146 H 0 0 0 0 0 0 2.7713 1.2563 5.7410 H 0 0 0 0 0 0 5.5908 -1.5544 4.0244 H 0 0 0 0 0 0 6.7157 -1.7328 6.2046 H 0 0 0 0 0 0 4.0516 -1.1052 1.8082 H 0 0 0 0 0 0 5.2617 0.0162 2.3891 H 0 0 0 0 0 0 4.2058 0.8019 0.2703 H 0 0 0 0 0 0 4.0343 1.9516 1.5812 H 0 0 0 0 0 0 1.7215 2.0710 2.7996 H 0 0 0 0 0 0 0.4574 0.9906 2.2387 H 0 0 0 0 0 0 1.6805 -0.9844 3.0239 H 0 0 0 0 0 0 1.5144 0.1418 4.3327 H 0 0 0 0 0 0 2.2253 2.8204 0.0433 H 0 0 0 0 0 0 0.6657 2.0442 0.1969 H 0 0 0 0 0 0 -0.0539 1.6591 -2.2529 H 0 0 0 0 0 0 1.2017 2.8866 -2.4812 H 0 0 0 0 0 0 -0.6027 3.0974 -4.0029 H 0 0 0 0 0 0 -1.5889 3.7018 -6.1635 H 0 0 0 0 0 0 -0.8059 2.6188 -8.2591 H 0 0 0 0 0 0 0.9951 0.9047 -8.1715 H 0 0 0 0 0 0 2.0093 0.2758 -5.9994 H 0 0 0 0 0 0 1.3175 -0.5473 -2.0371 H 0 0 0 0 0 0 2.2403 0.9482 1.0809 N 0 3 0 0 0 0 1.9988 0.0328 0.7085 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 47 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04058422 > 13_R_23_15_12_14 > 42.7546 > 8.08574e-05 > 1 > 13_R_23_15_12_14 > 13_R_23_15_12_14 > ZINC04058422-3397 $$$$ ZINC04058541 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.6776 7.0521 -0.2511 C 0 0 0 0 0 0 -0.3507 7.7627 -0.0447 C 0 0 0 0 0 0 0.8560 7.1843 0.2128 C 0 0 0 0 0 0 2.0270 8.0657 0.3278 C 0 0 0 0 0 0 1.8917 9.3991 0.1705 C 0 0 0 0 0 0 3.0145 10.3248 0.2689 C 0 0 0 0 0 0 2.8552 11.6554 0.1319 C 0 0 0 0 0 0 1.5171 12.2247 -0.1085 C 0 0 0 0 0 0 1.3237 13.4410 -0.1229 O 0 0 0 0 0 0 0.3741 11.2840 -0.2568 C 0 0 0 0 0 0 0.5736 9.9539 -0.1078 C 0 0 0 0 0 0 -0.5095 9.1202 -0.2090 O 0 0 0 0 0 0 -0.9862 11.9114 -0.5717 C 0 0 0 0 0 0 -2.4918 13.8069 -0.0758 C 0 0 0 0 0 0 -1.6797 12.3891 1.7666 C 0 0 0 0 0 0 3.2376 7.5734 0.6459 O 0 0 0 0 0 0 1.0002 5.7073 0.3675 C 0 0 0 0 0 0 2.0877 5.0296 -0.2239 C 0 0 0 0 0 0 2.2139 3.6431 -0.0268 C 0 0 0 0 0 0 1.2562 2.9834 0.7646 C 0 0 0 0 0 0 1.3498 1.5937 0.9868 C 0 0 0 0 0 0 0.3841 0.9446 1.7787 C 0 0 0 0 0 0 -0.6711 1.6834 2.3452 C 0 0 0 0 0 0 -0.7576 3.0709 2.1173 C 0 0 0 0 0 0 0.1969 3.7401 1.3283 C 0 0 0 0 0 0 0.0876 5.0700 1.1291 N 0 0 0 0 0 0 -2.0823 6.7185 0.7049 H 0 0 0 0 0 0 -2.4098 7.7097 -0.7192 H 0 0 0 0 0 0 -1.5547 6.1794 -0.8937 H 0 0 0 0 0 0 4.0109 9.9435 0.4468 H 0 0 0 0 0 0 3.6980 12.3286 0.2019 H 0 0 0 0 0 0 -0.9008 12.3687 -1.5594 H 0 0 0 0 0 0 -1.7645 11.1515 -0.6559 H 0 0 0 0 0 0 -3.4056 13.2322 -0.2369 H 0 0 0 0 0 0 -2.7140 14.6042 0.6354 H 0 0 0 0 0 0 -2.2191 14.2824 -1.0196 H 0 0 0 0 0 0 -0.8224 11.8455 2.1662 H 0 0 0 0 0 0 -1.9130 13.1860 2.4747 H 0 0 0 0 0 0 -2.5287 11.7037 1.7387 H 0 0 0 0 0 0 3.1432 6.6447 0.8163 H 0 0 0 0 0 0 2.7929 5.5422 -0.8647 H 0 0 0 0 0 0 3.0259 3.0945 -0.4821 H 0 0 0 0 0 0 2.1568 1.0201 0.5542 H 0 0 0 0 0 0 0.4514 -0.1217 1.9524 H 0 0 0 0 0 0 -1.4134 1.1859 2.9536 H 0 0 0 0 0 0 -1.5660 3.6380 2.5508 H 0 0 0 0 0 0 -1.3934 12.9449 0.4206 N 0 3 0 0 0 0 -0.5790 13.5501 0.5088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 47 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 47 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 47 1 0 0 0 16 40 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04058541 > 29.6877 > 6.15804e-05 > 1 > ZINC04058541-3398 $$$$ ZINC04058682 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -4.6416 -3.4178 -0.0770 C 0 0 0 0 0 0 -3.3732 -4.0657 -0.6462 C 0 0 0 0 0 0 -2.2697 -3.8621 0.2265 O 0 0 0 0 0 0 -1.4678 -2.7916 0.0949 C 0 0 0 0 0 0 -1.6355 -1.9156 -0.7537 O 0 0 0 0 0 0 -0.3518 -2.7721 1.0889 C 0 0 0 0 0 0 0.0530 -3.8403 1.8717 C 0 0 0 0 0 0 1.1384 -3.5490 2.6685 O 0 0 0 0 0 0 1.4858 -2.2400 2.4216 C 0 0 0 0 0 0 0.5814 -1.7319 1.4691 C 0 0 0 0 0 0 0.7435 -0.3598 1.0848 C 0 0 0 0 0 0 1.8221 0.4037 1.6250 C 0 0 0 0 0 0 2.7042 -0.1589 2.5791 C 0 0 0 0 0 0 2.5324 -1.4999 2.9864 C 0 0 0 0 0 0 3.3971 -2.0795 3.9366 C 0 0 0 0 0 0 4.4443 -1.3168 4.4875 C 0 0 0 0 0 0 4.6246 0.0212 4.0875 C 0 0 0 0 0 0 3.7590 0.5988 3.1373 C 0 0 0 0 0 0 2.0183 1.7232 1.2737 O 0 0 0 0 0 0 1.5216 2.1366 0.0454 C 0 0 0 0 0 0 -0.2113 0.3355 0.1281 C 0 0 0 0 0 0 -0.8121 2.4357 -1.0005 C 0 0 0 0 0 0 -0.8086 3.9535 -0.9200 C 0 0 0 0 0 0 0.0006 4.7337 -1.7729 C 0 0 0 0 0 0 -0.0364 6.1310 -1.6458 C 0 0 0 0 0 0 -0.8887 6.7046 -0.6863 C 0 0 0 0 0 0 -1.6720 5.9616 0.1197 N 0 0 0 0 0 0 -1.6474 4.6275 -0.0090 C 0 0 0 0 0 0 -0.4242 -5.2507 2.0245 C 0 0 0 0 0 0 -5.4966 -3.6109 -0.7253 H 0 0 0 0 0 0 -4.8776 -3.8186 0.9093 H 0 0 0 0 0 0 -4.5320 -2.3374 0.0140 H 0 0 0 0 0 0 -3.1616 -3.6898 -1.6485 H 0 0 0 0 0 0 -3.5297 -5.1400 -0.7469 H 0 0 0 0 0 0 3.2600 -3.1071 4.2433 H 0 0 0 0 0 0 5.1093 -1.7586 5.2164 H 0 0 0 0 0 0 5.4297 0.6048 4.5117 H 0 0 0 0 0 0 3.9165 1.6270 2.8463 H 0 0 0 0 0 0 2.0290 1.6250 -0.7757 H 0 0 0 0 0 0 1.6906 3.2112 -0.0381 H 0 0 0 0 0 0 -1.2386 0.1469 0.4391 H 0 0 0 0 0 0 -0.0453 -0.0693 -0.8711 H 0 0 0 0 0 0 -0.4298 2.1169 -1.9722 H 0 0 0 0 0 0 -1.8487 2.0957 -0.9508 H 0 0 0 0 0 0 0.6462 4.2765 -2.5092 H 0 0 0 0 0 0 0.5702 6.7665 -2.2767 H 0 0 0 0 0 0 -0.9413 7.7763 -0.5626 H 0 0 0 0 0 0 -2.2968 4.0751 0.6544 H 0 0 0 0 0 0 0.2247 -5.8171 2.6936 H 0 0 0 0 0 0 -1.4317 -5.2786 2.4399 H 0 0 0 0 0 0 -0.4371 -5.7658 1.0639 H 0 0 0 0 0 0 -0.0251 1.7995 0.0873 N 0 3 2 0 0 0 -0.3845 2.1452 0.9661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 52 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04058682 > 52_S_20_21_22_53 > 2.99088 > 7.16735e-05 > 1 > 52_S_20_21_22_53 > 52_S_20_21_22_53 > ZINC04058682-3399 $$$$ ZINC04062726 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.9334 6.2548 1.8089 C 0 0 0 0 0 0 1.1449 5.3221 0.9319 C 0 0 0 0 0 0 0.0961 5.6006 0.0787 C 0 0 0 0 0 0 -0.2950 4.3415 -0.5101 C 0 0 0 0 0 0 -1.2674 3.9253 -1.4579 C 0 0 0 0 0 0 -1.3996 2.5754 -1.8390 C 0 0 0 0 0 0 -0.5565 1.5975 -1.2840 C 0 0 0 0 0 0 0.4231 1.9756 -0.3502 C 0 0 0 0 0 0 0.5535 3.3272 0.0253 C 0 0 0 0 0 0 1.4311 3.9581 0.8938 N 0 0 0 0 0 0 2.4856 3.2976 1.6469 C 0 0 0 0 0 0 -0.4319 6.9483 -0.1412 C 0 0 0 0 0 0 0.2369 7.9850 -0.0837 O 0 0 0 0 0 0 -1.9467 7.0764 -0.4576 C 0 0 0 0 0 0 -2.8185 6.3155 -0.0342 O 0 0 0 0 0 0 -2.2134 8.1436 -1.2258 N 0 0 0 0 0 0 -3.5319 8.5020 -1.7340 C 0 0 0 0 0 0 -4.4578 9.0200 -0.6139 C 0 0 0 0 0 0 -5.8983 9.2700 -1.1003 C 0 0 0 0 0 0 -7.0083 8.7057 1.0540 C 0 0 0 0 0 0 -8.2200 8.9258 1.9827 C 0 0 0 0 0 0 -9.5234 8.3269 1.4260 C 0 0 0 0 0 0 -10.1393 9.1167 0.2641 C 0 0 0 0 0 0 -9.1783 9.3663 -0.9088 C 0 0 0 0 0 0 -8.0555 10.3613 -0.5553 C 0 0 0 0 0 0 2.2962 5.7585 2.7087 H 0 0 0 0 0 0 2.7952 6.6514 1.2717 H 0 0 0 0 0 0 1.3313 7.0989 2.1439 H 0 0 0 0 0 0 -1.9345 4.6467 -1.9012 H 0 0 0 0 0 0 -2.1520 2.2858 -2.5597 H 0 0 0 0 0 0 -0.6584 0.5610 -1.5762 H 0 0 0 0 0 0 1.0740 1.2266 0.0731 H 0 0 0 0 0 0 3.4047 3.8818 1.5975 H 0 0 0 0 0 0 2.1815 3.1896 2.6882 H 0 0 0 0 0 0 2.6953 2.3102 1.2371 H 0 0 0 0 0 0 -1.4032 8.7033 -1.4697 H 0 0 0 0 0 0 -3.4115 9.2571 -2.5122 H 0 0 0 0 0 0 -3.9694 7.6246 -2.2158 H 0 0 0 0 0 0 -4.4678 8.2859 0.1912 H 0 0 0 0 0 0 -4.0362 9.9337 -0.1919 H 0 0 0 0 0 0 -5.8550 10.0175 -1.8944 H 0 0 0 0 0 0 -6.3022 8.3645 -1.5578 H 0 0 0 0 0 0 -7.0680 7.7072 0.6159 H 0 0 0 0 0 0 -6.1107 8.7012 1.6743 H 0 0 0 0 0 0 -8.3442 9.9727 2.2629 H 0 0 0 0 0 0 -8.0116 8.4057 2.9199 H 0 0 0 0 0 0 -10.2596 8.2762 2.2308 H 0 0 0 0 0 0 -9.3593 7.2910 1.1235 H 0 0 0 0 0 0 -10.5319 10.0665 0.6321 H 0 0 0 0 0 0 -11.0103 8.5689 -0.1012 H 0 0 0 0 0 0 -9.7688 9.7986 -1.7190 H 0 0 0 0 0 0 -8.7872 8.4283 -1.3056 H 0 0 0 0 0 0 -8.4254 11.0949 0.1631 H 0 0 0 0 0 0 -7.8105 10.9532 -1.4390 H 0 0 0 0 0 0 -6.8143 9.7317 -0.0167 N 0 3 0 0 0 0 -6.3316 10.4978 0.4335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04062726 > 73.163 > 0.000118923 > 1 > ZINC04062726-3400 $$$$ ZINC04062768 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.8079 9.9553 -1.2426 C 0 0 0 0 0 0 2.4604 11.1170 -0.3578 C 0 0 0 0 0 0 2.0045 11.1302 0.9445 C 0 0 0 0 0 0 1.9016 12.5081 1.3299 C 0 0 0 0 0 0 1.5315 13.1836 2.5193 C 0 0 0 0 0 0 1.5147 14.5910 2.5871 C 0 0 0 0 0 0 1.8700 15.3587 1.4631 C 0 0 0 0 0 0 2.2451 14.7151 0.2699 C 0 0 0 0 0 0 2.2609 13.3082 0.2078 C 0 0 0 0 0 0 2.5874 12.4289 -0.8154 N 0 0 0 0 0 0 3.0148 12.8184 -2.1492 C 0 0 0 0 0 0 1.7178 9.9701 1.7786 C 0 0 0 0 0 0 2.2097 9.7804 2.8949 O 0 0 0 0 0 0 0.6176 8.9899 1.2728 C 0 0 0 0 0 0 0.2126 8.9140 0.1109 O 0 0 0 0 0 0 0.1460 8.2174 2.2633 N 0 0 0 0 0 0 -0.9675 7.2847 2.1474 C 0 0 0 0 0 0 -0.5880 6.0332 1.3313 C 0 0 0 0 0 0 -1.7941 5.1017 1.0831 C 0 0 0 0 0 0 -1.3336 4.3695 -1.2430 C 0 0 0 0 0 0 -1.2988 3.1562 -2.1850 C 0 0 0 0 0 0 -0.1907 2.1827 -1.7701 C 0 0 0 0 0 0 -0.3661 1.7803 -0.3003 C 0 0 0 0 0 0 -0.4335 3.0090 0.6336 C 0 0 2 0 0 0 0.5259 3.5269 0.5714 H 0 0 0 0 0 0 -0.6263 2.5351 2.0886 C 0 0 0 0 0 0 1.9996 9.7517 -1.9455 H 0 0 0 0 0 0 3.7134 10.1530 -1.8170 H 0 0 0 0 0 0 2.9896 9.0486 -0.6668 H 0 0 0 0 0 0 1.2663 12.6108 3.3953 H 0 0 0 0 0 0 1.2334 15.0857 3.5070 H 0 0 0 0 0 0 1.8598 16.4388 1.5185 H 0 0 0 0 0 0 2.5253 15.3027 -0.5904 H 0 0 0 0 0 0 4.1006 12.7512 -2.2205 H 0 0 0 0 0 0 2.5624 12.1665 -2.8965 H 0 0 0 0 0 0 2.7095 13.8416 -2.3669 H 0 0 0 0 0 0 0.5760 8.3916 3.1664 H 0 0 0 0 0 0 -1.8087 7.8043 1.6830 H 0 0 0 0 0 0 -1.2911 7.0036 3.1507 H 0 0 0 0 0 0 0.2104 5.5035 1.8519 H 0 0 0 0 0 0 -0.1706 6.3514 0.3766 H 0 0 0 0 0 0 -2.6124 5.6825 0.6532 H 0 0 0 0 0 0 -2.1813 4.7376 2.0355 H 0 0 0 0 0 0 -0.4112 4.9409 -1.3591 H 0 0 0 0 0 0 -2.1487 5.0304 -1.5435 H 0 0 0 0 0 0 -1.1333 3.4870 -3.2123 H 0 0 0 0 0 0 -2.2638 2.6461 -2.1841 H 0 0 0 0 0 0 -0.2081 1.2971 -2.4083 H 0 0 0 0 0 0 0.7875 2.6447 -1.9168 H 0 0 0 0 0 0 -1.2681 1.1744 -0.1951 H 0 0 0 0 0 0 0.4630 1.1330 -0.0071 H 0 0 0 0 0 0 -1.5990 2.0651 2.2407 H 0 0 0 0 0 0 0.1309 1.7958 2.3560 H 0 0 0 0 0 0 -0.5234 3.3446 2.8114 H 0 0 0 0 0 0 -1.5080 3.9489 0.1776 N 0 3 1 0 0 0 -2.3566 3.3993 0.1786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 55 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04062768 > 24_S_55_23_26_25 > 55_R_24_19_20_56 > 72.5212 > 0.000108113 > 1 > 24_S_55_23_26_25 > 55_R_24_19_20_56 > 24_S_55_23_26_25 > 55_R_24_19_20_56 > ZINC04062768-3401 $$$$ ZINC04063988 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -10.1700 4.4266 6.7878 C 0 0 0 0 0 0 -9.7787 3.2782 6.0760 C 0 0 0 0 0 0 -8.6749 3.3297 5.2027 C 0 0 0 0 0 0 -7.9478 4.5305 5.0282 C 0 0 0 0 0 0 -8.3528 5.6789 5.7486 C 0 0 0 0 0 0 -9.4555 5.6270 6.6232 C 0 0 0 0 0 0 -6.8865 4.5805 4.1839 N 0 0 0 0 0 0 -6.5572 5.7823 3.4185 C 0 0 0 0 0 0 -6.1732 5.4403 1.9686 C 0 0 0 0 0 0 -5.5231 3.1686 2.6632 C 0 0 0 0 0 0 -5.8948 3.5064 4.1157 C 0 0 0 0 0 0 -4.6513 4.1273 0.5366 C 0 0 0 0 0 0 -3.3335 3.3758 0.5404 C 0 0 0 0 0 0 -3.3150 1.9790 0.3422 C 0 0 0 0 0 0 -2.0980 1.2751 0.3986 C 0 0 0 0 0 0 -0.8841 1.9563 0.6289 C 0 0 0 0 0 0 -0.9033 3.3580 0.8129 C 0 0 0 0 0 0 -2.1217 4.0649 0.7655 C 0 0 0 0 0 0 0.3928 1.1715 0.7348 C 0 0 0 0 0 0 0.3892 0.0562 1.2517 O 0 0 0 0 0 0 1.4729 1.7476 0.1872 N 0 0 0 0 0 0 2.7111 1.1969 0.1954 N 0 0 0 0 0 0 3.6705 1.8197 -0.3922 C 0 0 0 0 0 0 3.5708 3.1368 -1.1086 C 0 0 0 0 0 0 5.0251 3.4934 -1.4414 C 0 0 0 0 0 0 5.7755 2.1548 -1.4683 C 0 0 0 0 0 0 5.0599 1.2731 -0.4388 C 0 0 0 0 0 0 -11.0162 4.3866 7.4599 H 0 0 0 0 0 0 -10.3292 2.3564 6.1995 H 0 0 0 0 0 0 -8.4139 2.4343 4.6599 H 0 0 0 0 0 0 -7.8161 6.6113 5.6595 H 0 0 0 0 0 0 -9.7517 6.5087 7.1737 H 0 0 0 0 0 0 -5.7432 6.3085 3.9206 H 0 0 0 0 0 0 -7.4050 6.4704 3.4006 H 0 0 0 0 0 0 -5.8331 6.3464 1.4643 H 0 0 0 0 0 0 -7.0575 5.0935 1.4300 H 0 0 0 0 0 0 -6.3714 2.6949 2.1656 H 0 0 0 0 0 0 -4.7152 2.4361 2.6751 H 0 0 0 0 0 0 -5.0070 3.8291 4.6628 H 0 0 0 0 0 0 -6.2344 2.6055 4.6285 H 0 0 0 0 0 0 -4.4983 5.0666 0.0017 H 0 0 0 0 0 0 -5.4060 3.5726 -0.0247 H 0 0 0 0 0 0 -4.2268 1.4271 0.1589 H 0 0 0 0 0 0 -2.0882 0.2001 0.2681 H 0 0 0 0 0 0 0.0145 3.8936 1.0143 H 0 0 0 0 0 0 -2.1082 5.1363 0.9106 H 0 0 0 0 0 0 1.3876 2.6331 -0.2827 H 0 0 0 0 0 0 2.9951 3.0140 -2.0269 H 0 0 0 0 0 0 3.0982 3.9083 -0.5002 H 0 0 0 0 0 0 5.4380 4.1211 -0.6497 H 0 0 0 0 0 0 5.1199 4.0449 -2.3777 H 0 0 0 0 0 0 6.8401 2.2643 -1.2574 H 0 0 0 0 0 0 5.6839 1.7054 -2.4588 H 0 0 0 0 0 0 5.5266 1.3777 0.5414 H 0 0 0 0 0 0 5.0776 0.2165 -0.7098 H 0 0 0 0 0 0 -5.1220 4.3926 1.9188 N 0 3 0 0 0 0 -4.3314 4.7650 2.4237 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 56 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 56 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04063988 > 64.826 > 9.17842e-05 > 1 > ZINC04063988-3402 $$$$ ZINC04064066 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.9684 4.4078 7.6952 C 0 0 0 0 0 0 -3.3789 3.8693 7.7743 C 0 0 0 0 0 0 -3.9702 3.2132 6.8358 N 0 0 0 0 0 0 -3.3336 2.9595 5.6673 N 0 0 0 0 0 0 -3.8661 2.2482 4.6629 C 0 0 0 0 0 0 -4.9611 1.6916 4.7119 O 0 0 0 0 0 0 -2.9986 2.0971 3.4454 C 0 0 0 0 0 0 -2.9993 0.8740 2.7421 C 0 0 0 0 0 0 -2.2331 0.7198 1.5721 C 0 0 0 0 0 0 -1.4730 1.8006 1.0774 C 0 0 0 0 0 0 -1.4633 3.0260 1.7790 C 0 0 0 0 0 0 -2.2252 3.1745 2.9554 C 0 0 0 0 0 0 -0.6915 1.6531 -0.2145 C 0 0 0 0 0 0 -2.6685 1.5086 -1.7217 C 0 0 0 0 0 0 -3.4304 2.2207 -2.8526 C 0 0 0 0 0 0 -2.5468 2.4852 -3.9827 N 0 0 0 0 0 0 -1.3143 3.1974 -3.6592 C 0 0 0 0 0 0 -0.5484 2.4857 -2.5320 C 0 0 0 0 0 0 -2.8192 2.0150 -5.2246 C 0 0 0 0 0 0 -4.0833 2.2913 -5.7902 C 0 0 0 0 0 0 -4.4104 1.8309 -7.0775 C 0 0 0 0 0 0 -3.4740 1.0830 -7.8102 C 0 0 0 0 0 0 -2.2152 0.7911 -7.2536 C 0 0 0 0 0 0 -1.8705 1.2465 -5.9547 C 0 0 0 0 0 0 -0.6617 0.9504 -5.3505 O 0 0 0 0 0 0 0.3028 0.2168 -6.0941 C 0 0 0 0 0 0 -4.1446 4.1184 9.0400 C 0 0 0 0 0 0 -1.9729 5.4915 7.8154 H 0 0 0 0 0 0 -1.3641 3.9940 8.5030 H 0 0 0 0 0 0 -1.4519 4.1872 6.7633 H 0 0 0 0 0 0 -2.4011 3.3269 5.5846 H 0 0 0 0 0 0 -3.5993 0.0502 3.1082 H 0 0 0 0 0 0 -2.2519 -0.2323 1.0594 H 0 0 0 0 0 0 -0.8818 3.8660 1.4252 H 0 0 0 0 0 0 -2.2316 4.1270 3.4676 H 0 0 0 0 0 0 -0.4680 0.6021 -0.4090 H 0 0 0 0 0 0 0.2700 2.1528 -0.0821 H 0 0 0 0 0 0 -2.4111 0.4954 -2.0366 H 0 0 0 0 0 0 -3.3335 1.4126 -0.8627 H 0 0 0 0 0 0 -3.8512 3.1644 -2.5011 H 0 0 0 0 0 0 -4.2770 1.6039 -3.1622 H 0 0 0 0 0 0 -1.5717 4.2149 -3.3605 H 0 0 0 0 0 0 -0.6808 3.3023 -4.5424 H 0 0 0 0 0 0 0.3137 3.0907 -2.2470 H 0 0 0 0 0 0 -0.1575 1.5325 -2.8922 H 0 0 0 0 0 0 -4.8104 2.8772 -5.2476 H 0 0 0 0 0 0 -5.3775 2.0555 -7.5050 H 0 0 0 0 0 0 -3.7227 0.7288 -8.8011 H 0 0 0 0 0 0 -1.5341 0.2046 -7.8506 H 0 0 0 0 0 0 1.2039 0.0934 -5.4936 H 0 0 0 0 0 0 -0.0610 -0.7801 -6.3471 H 0 0 0 0 0 0 0.5876 0.7410 -7.0077 H 0 0 0 0 0 0 -5.1478 3.6910 8.9960 H 0 0 0 0 0 0 -3.6339 3.6745 9.8946 H 0 0 0 0 0 0 -4.2484 5.1874 9.2257 H 0 0 0 0 0 0 -1.4273 2.2473 -1.3575 N 0 3 0 0 0 0 -1.7391 3.1583 -1.0562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 56 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04064066 > 46.695 > 0.000115031 > 1 > ZINC04064066-3403 $$$$ ZINC04064243 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -2.2880 1.7419 0.2445 C 0 0 0 0 0 0 -1.1426 2.5607 0.2399 C 0 0 0 0 0 0 0.1337 1.9972 0.0586 C 0 0 0 0 0 0 0.2612 0.5992 -0.1462 C 0 0 0 0 0 0 -0.8850 -0.2177 -0.1288 C 0 0 0 0 0 0 -2.1675 0.3440 0.0721 C 0 0 0 0 0 0 -3.3705 -0.5210 0.0538 C 0 0 0 0 0 0 -3.4642 -1.5186 -0.8546 C 0 0 0 0 0 0 -4.4919 -2.4253 -0.9529 O 0 0 0 0 0 0 -5.5506 -2.3436 -0.0803 C 0 0 0 0 0 0 -5.5726 -1.3767 0.9487 C 0 0 0 0 0 0 -4.4417 -0.4217 1.0772 C 0 0 0 0 0 0 -4.4078 0.4017 1.9912 O 0 0 0 0 0 0 -6.6671 -1.3206 1.8392 C 0 0 0 0 0 0 -7.7352 -2.2270 1.7113 C 0 0 0 0 0 0 -7.7158 -3.1933 0.6885 C 0 0 0 0 0 0 -6.6287 -3.2507 -0.2158 C 0 0 0 0 0 0 -6.6308 -4.2881 -1.3316 C 0 0 0 0 0 0 -5.6861 -6.1585 0.0052 C 0 0 0 0 0 0 -6.0217 -7.5030 0.6742 C 0 0 0 0 0 0 -6.4865 -8.5372 -0.3606 C 0 0 0 0 0 0 -7.6567 -7.9771 -1.1812 C 0 0 0 0 0 0 -7.2927 -6.6240 -1.8178 C 0 0 0 0 0 0 -8.7368 -4.0979 0.5888 O 0 0 0 0 0 0 1.4893 0.0143 -0.3548 O 0 0 0 0 0 0 2.5277 0.9288 -0.6933 C 0 0 0 0 0 0 2.4742 2.1434 0.2468 C 0 0 0 0 0 0 1.2347 2.8214 0.0745 O 0 0 0 0 0 0 -3.2564 2.1996 0.3896 H 0 0 0 0 0 0 -1.2394 3.6268 0.3855 H 0 0 0 0 0 0 -0.7603 -1.2808 -0.2683 H 0 0 0 0 0 0 -2.7188 -1.6904 -1.6180 H 0 0 0 0 0 0 -6.6871 -0.5792 2.6276 H 0 0 0 0 0 0 -8.5566 -2.1683 2.4124 H 0 0 0 0 0 0 -7.4496 -4.0253 -2.0034 H 0 0 0 0 0 0 -5.7184 -4.2570 -1.9280 H 0 0 0 0 0 0 -4.8148 -6.2707 -0.6428 H 0 0 0 0 0 0 -5.4090 -5.4384 0.7770 H 0 0 0 0 0 0 -6.7980 -7.3608 1.4284 H 0 0 0 0 0 0 -5.1484 -7.8815 1.2089 H 0 0 0 0 0 0 -6.7840 -9.4617 0.1380 H 0 0 0 0 0 0 -5.6591 -8.8005 -1.0222 H 0 0 0 0 0 0 -8.5345 -7.8652 -0.5420 H 0 0 0 0 0 0 -7.9388 -8.6909 -1.9576 H 0 0 0 0 0 0 -8.1648 -6.2304 -2.3432 H 0 0 0 0 0 0 -6.5092 -6.7607 -2.5657 H 0 0 0 0 0 0 -9.4810 -3.8619 1.1351 H 0 0 0 0 0 0 3.4885 0.4215 -0.6037 H 0 0 0 0 0 0 2.4226 1.2400 -1.7336 H 0 0 0 0 0 0 2.5870 1.8349 1.2872 H 0 0 0 0 0 0 3.2883 2.8333 0.0242 H 0 0 0 0 0 0 -6.8388 -5.6519 -0.7890 N 0 3 0 0 0 0 -7.6149 -5.5147 -0.1449 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 52 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04064243 > 47.3689 > 5.65908e-05 > 1 > ZINC04064243-3404 $$$$ ZINC04064478 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.7763 2.9548 -0.1697 C 0 0 0 0 0 0 8.4575 1.8514 0.6440 C 0 0 0 0 0 0 7.1470 1.3350 0.6518 C 0 0 0 0 0 0 6.1423 1.9241 -0.1515 C 0 0 0 0 0 0 6.4730 3.0281 -0.9707 C 0 0 0 0 0 0 7.7840 3.5425 -0.9765 C 0 0 0 0 0 0 4.7727 1.3602 -0.1639 C 0 0 0 0 0 0 4.6047 0.0182 -0.1902 C 0 0 0 0 0 0 3.4011 -0.6446 -0.1627 O 0 0 0 0 0 0 2.2400 0.0793 -0.0288 C 0 0 0 0 0 0 2.2582 1.4897 0.0284 C 0 0 0 0 0 0 3.5585 2.2057 -0.0328 C 0 0 0 0 0 0 3.6095 3.4339 0.0176 O 0 0 0 0 0 0 1.0452 2.2029 0.1466 C 0 0 0 0 0 0 -0.1814 1.5154 0.1993 C 0 0 0 0 0 0 -0.2016 0.1091 0.1413 C 0 0 0 0 0 0 1.0094 -0.6137 0.0380 C 0 0 0 0 0 0 1.0048 -2.1354 0.0002 C 0 0 0 0 0 0 0.0036 -2.3809 -2.2605 C 0 0 0 0 0 0 0.2707 -2.8369 -3.7063 C 0 0 0 0 0 0 0.6771 -4.3155 -3.7587 C 0 0 0 0 0 0 1.8702 -4.5684 -2.8277 C 0 0 0 0 0 0 1.5678 -4.0864 -1.3980 C 0 0 0 0 0 0 -1.3942 -0.5536 0.1607 O 0 0 0 0 0 0 9.7812 3.3533 -0.1727 H 0 0 0 0 0 0 9.2203 1.4049 1.2660 H 0 0 0 0 0 0 6.9228 0.4942 1.2917 H 0 0 0 0 0 0 5.7257 3.4943 -1.5972 H 0 0 0 0 0 0 8.0284 4.3917 -1.5988 H 0 0 0 0 0 0 5.4325 -0.6739 -0.2501 H 0 0 0 0 0 0 1.0537 3.2843 0.1941 H 0 0 0 0 0 0 -1.0976 2.0843 0.2805 H 0 0 0 0 0 0 1.8222 -2.4828 0.6343 H 0 0 0 0 0 0 0.0965 -2.5414 0.4484 H 0 0 0 0 0 0 -0.8792 -2.8862 -1.8637 H 0 0 0 0 0 0 -0.2294 -1.3155 -2.2722 H 0 0 0 0 0 0 1.0541 -2.2225 -4.1539 H 0 0 0 0 0 0 -0.6207 -2.6775 -4.3162 H 0 0 0 0 0 0 0.9286 -4.6018 -4.7818 H 0 0 0 0 0 0 -0.1657 -4.9441 -3.4648 H 0 0 0 0 0 0 2.7561 -4.0627 -3.2163 H 0 0 0 0 0 0 2.1111 -5.6332 -2.8188 H 0 0 0 0 0 0 2.4515 -4.2399 -0.7758 H 0 0 0 0 0 0 0.7690 -4.6904 -0.9624 H 0 0 0 0 0 0 -2.1348 0.0058 0.3651 H 0 0 0 0 0 0 1.1760 -2.6514 -1.3809 N 0 3 0 0 0 0 1.9543 -2.1332 -1.7643 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 46 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04064478 > 46.034 > 0.000104044 > 1 > ZINC04064478-3405 $$$$ ZINC04064954 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.9085 -0.0047 -3.9828 C 0 0 0 0 0 0 -3.4790 1.4392 -4.1919 C 0 0 0 0 0 0 -2.3870 1.7211 -5.0398 C 0 0 0 0 0 0 -1.9978 3.0524 -5.2818 C 0 0 0 0 0 0 -2.7090 4.1152 -4.6945 C 0 0 0 0 0 0 -3.7977 3.8449 -3.8447 C 0 0 0 0 0 0 -4.1669 2.5099 -3.5692 C 0 0 0 0 0 0 -5.2318 2.2664 -2.6791 N 0 0 0 0 0 0 -5.1568 2.2393 -1.3305 C 0 0 0 0 0 0 -6.3870 2.0944 -0.8494 N 0 0 0 0 0 0 -7.2016 2.0046 -1.9625 N 0 0 0 0 0 0 -6.5164 2.1227 -3.0586 N 0 0 0 0 0 0 -3.9488 2.4920 -0.4296 C 0 0 0 0 0 0 -2.6513 1.7643 -0.8867 C 0 0 0 0 0 0 -1.4585 1.9596 0.0703 C 0 0 0 0 0 0 -1.8019 1.5346 1.5014 C 0 0 0 0 0 0 -3.0582 2.2546 2.0002 C 0 0 0 0 0 0 -4.2369 2.0356 1.0348 C 0 0 0 0 0 0 -4.7993 4.8540 0.0404 C 0 0 0 0 0 0 -4.4691 6.2667 -0.3807 C 0 0 0 0 0 0 -3.5446 7.0318 0.3632 C 0 0 0 0 0 0 -3.2113 8.3342 -0.0556 C 0 0 0 0 0 0 -3.7997 8.8750 -1.2144 C 0 0 0 0 0 0 -4.7277 8.1172 -1.9532 C 0 0 0 0 0 0 -5.0641 6.8147 -1.5380 C 0 0 0 0 0 0 -4.9305 -0.1487 -4.3372 H 0 0 0 0 0 0 -3.2697 -0.6954 -4.5348 H 0 0 0 0 0 0 -3.8711 -0.2843 -2.9307 H 0 0 0 0 0 0 -1.8500 0.9183 -5.5274 H 0 0 0 0 0 0 -1.1698 3.2577 -5.9475 H 0 0 0 0 0 0 -2.4301 5.1356 -4.9210 H 0 0 0 0 0 0 -4.3657 4.6698 -3.4402 H 0 0 0 0 0 0 -2.3176 2.0896 -1.8686 H 0 0 0 0 0 0 -2.8536 0.6951 -0.9741 H 0 0 0 0 0 0 -1.1224 2.9971 0.0630 H 0 0 0 0 0 0 -0.6080 1.3729 -0.2831 H 0 0 0 0 0 0 -1.9574 0.4542 1.5382 H 0 0 0 0 0 0 -0.9611 1.7380 2.1678 H 0 0 0 0 0 0 -3.3212 1.8756 2.9899 H 0 0 0 0 0 0 -2.8546 3.3175 2.1332 H 0 0 0 0 0 0 -5.1265 2.5160 1.4449 H 0 0 0 0 0 0 -4.4799 0.9705 1.0271 H 0 0 0 0 0 0 -5.7997 4.6098 -0.3189 H 0 0 0 0 0 0 -4.8269 4.7946 1.1296 H 0 0 0 0 0 0 -3.0889 6.6426 1.2633 H 0 0 0 0 0 0 -2.5098 8.9283 0.5149 H 0 0 0 0 0 0 -3.5488 9.8789 -1.5300 H 0 0 0 0 0 0 -5.1886 8.5449 -2.8337 H 0 0 0 0 0 0 -5.7923 6.2571 -2.1119 H 0 0 0 0 0 0 -3.7543 3.9641 -0.5169 N 0 3 0 0 0 0 -3.6354 4.2154 -1.4865 H 0 0 0 0 0 0 -2.8956 4.1852 -0.0364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC04064954 > 42.5913 > 0.000117393 > 1 > ZINC04064954-3406 $$$$ ZINC04066810 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.2642 1.7381 -4.5069 C 0 0 0 0 0 0 3.4122 2.3279 -3.6597 C 0 0 0 0 0 0 3.8266 3.6786 -4.2823 C 0 0 0 0 0 0 4.6312 1.3875 -3.7721 C 0 0 0 0 0 0 3.0147 2.5207 -2.1564 C 0 0 0 0 0 0 2.6484 1.2121 -1.4259 C 0 0 0 0 0 0 2.3101 1.4500 0.0572 C 0 0 0 0 0 0 1.1032 2.4199 0.2987 C 0 0 0 0 0 0 1.5405 3.7252 -0.4398 C 0 0 0 0 0 0 1.8679 3.5255 -1.9318 C 0 0 0 0 0 0 -0.2151 1.7791 -0.1652 C 0 0 0 0 0 0 -0.4039 0.4693 -0.0275 N 0 0 0 0 0 0 -1.6859 0.2429 -0.4472 N 0 0 0 0 0 0 -2.2586 1.3494 -0.7906 N 0 0 0 0 0 0 -1.3656 2.3579 -0.6043 N 0 0 0 0 0 0 -1.7841 3.7383 -0.9112 C 0 0 0 0 0 0 -1.4550 4.1600 -2.3428 C 0 0 0 0 0 0 -1.5677 3.2576 -3.4279 C 0 0 0 0 0 0 -1.2329 3.6669 -4.7325 C 0 0 0 0 0 0 -0.7872 4.9804 -4.9673 C 0 0 0 0 0 0 -0.6892 5.8900 -3.8984 C 0 0 0 0 0 0 -1.0263 5.4835 -2.5932 C 0 0 0 0 0 0 -3.2361 4.0401 -0.5243 C 0 0 0 0 0 0 -4.3085 3.6394 -1.3552 C 0 0 0 0 0 0 -5.6391 3.9247 -0.9954 C 0 0 0 0 0 0 -5.9130 4.6206 0.1960 C 0 0 0 0 0 0 -4.8547 5.0335 1.0260 C 0 0 0 0 0 0 -3.5231 4.7468 0.6677 C 0 0 0 0 0 0 -0.0140 3.7258 2.1892 C 0 0 0 0 0 0 0.7386 1.4534 2.6516 C 0 0 0 0 0 0 1.3863 2.3826 -4.5213 H 0 0 0 0 0 0 2.5727 1.6136 -5.5460 H 0 0 0 0 0 0 1.9511 0.7547 -4.1577 H 0 0 0 0 0 0 4.5929 4.1788 -3.6892 H 0 0 0 0 0 0 4.2348 3.5444 -5.2852 H 0 0 0 0 0 0 2.9848 4.3627 -4.3888 H 0 0 0 0 0 0 4.3936 0.3627 -3.4880 H 0 0 0 0 0 0 5.0019 1.3387 -4.7972 H 0 0 0 0 0 0 5.4600 1.7238 -3.1481 H 0 0 0 0 0 0 3.8966 2.9278 -1.6573 H 0 0 0 0 0 0 3.4761 0.5048 -1.4738 H 0 0 0 0 0 0 1.8067 0.7207 -1.9150 H 0 0 0 0 0 0 3.2046 1.8368 0.5477 H 0 0 0 0 0 0 2.1426 0.4655 0.4925 H 0 0 0 0 0 0 0.8293 4.5379 -0.3638 H 0 0 0 0 0 0 2.4406 4.1176 0.0367 H 0 0 0 0 0 0 2.1187 4.4966 -2.3581 H 0 0 0 0 0 0 0.9869 3.1800 -2.4642 H 0 0 0 0 0 0 -1.2145 4.3911 -0.2628 H 0 0 0 0 0 0 -1.9145 2.2446 -3.2786 H 0 0 0 0 0 0 -1.3225 2.9733 -5.5572 H 0 0 0 0 0 0 -0.5358 5.2942 -5.9710 H 0 0 0 0 0 0 -0.3655 6.9044 -4.0862 H 0 0 0 0 0 0 -0.9605 6.2031 -1.7901 H 0 0 0 0 0 0 -4.1201 3.1021 -2.2739 H 0 0 0 0 0 0 -6.4513 3.6099 -1.6358 H 0 0 0 0 0 0 -6.9357 4.8411 0.4687 H 0 0 0 0 0 0 -5.0716 5.5763 1.9353 H 0 0 0 0 0 0 -2.7338 5.0899 1.3175 H 0 0 0 0 0 0 -1.0463 3.4429 1.9796 H 0 0 0 0 0 0 0.0496 3.9067 3.2638 H 0 0 0 0 0 0 0.1942 4.6837 1.7148 H 0 0 0 0 0 0 1.4859 0.6766 2.4999 H 0 0 0 0 0 0 0.8139 1.7292 3.7046 H 0 0 0 0 0 0 -0.2482 1.0067 2.5197 H 0 0 0 0 0 0 0.9397 2.6564 1.7883 N 0 3 0 0 0 0 1.8479 3.0008 2.0669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 66 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 29 66 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 30 66 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC04066810 > 77.8825 > 8.31741e-05 > 1 > ZINC04066810-3407 $$$$ ZINC04083179 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.8742 -2.2223 5.7074 C 0 0 0 0 0 0 -3.1143 -3.1852 3.4571 C 0 0 0 0 0 0 -4.8522 -1.6461 4.3118 C 0 0 0 0 0 0 -5.0751 -0.1845 4.7428 C 0 0 0 0 0 0 -4.2229 0.6048 3.9348 O 0 0 0 0 0 0 -3.9504 1.8732 4.2948 C 0 0 0 0 0 0 -4.4434 2.3923 5.2923 O 0 0 0 0 0 0 -2.9729 2.4956 3.4187 C 0 0 0 0 0 0 -2.5059 1.9259 2.2610 C 0 0 0 0 0 0 -1.5188 2.7180 1.6914 N 0 0 0 0 0 0 -1.3874 3.8779 2.4430 C 0 0 0 0 0 0 -2.2939 3.7565 3.5408 C 0 0 0 0 0 0 -2.3311 4.8225 4.4722 C 0 0 0 0 0 0 -1.5118 5.9585 4.3174 C 0 0 0 0 0 0 -0.6303 6.0551 3.2252 C 0 0 0 0 0 0 -0.5665 5.0105 2.2854 C 0 0 0 0 0 0 -0.7832 2.3900 0.4785 C 0 0 0 0 0 0 -0.5319 0.8926 0.3690 C 0 0 0 0 0 0 0.4172 0.2742 1.2104 C 0 0 0 0 0 0 0.6438 -1.1134 1.1234 C 0 0 0 0 0 0 -0.0797 -1.8883 0.1961 C 0 0 0 0 0 0 -1.0293 -1.2749 -0.6441 C 0 0 0 0 0 0 -1.2553 0.1130 -0.5584 C 0 0 0 0 0 0 -3.3745 -3.0477 6.2174 H 0 0 0 0 0 0 -1.8064 -2.4472 5.6772 H 0 0 0 0 0 0 -2.9933 -1.3256 6.3168 H 0 0 0 0 0 0 -3.4181 -2.9843 2.4282 H 0 0 0 0 0 0 -2.0440 -3.3988 3.4394 H 0 0 0 0 0 0 -3.6329 -4.0847 3.7941 H 0 0 0 0 0 0 -5.4415 -2.3227 4.9334 H 0 0 0 0 0 0 -5.2371 -1.7526 3.2957 H 0 0 0 0 0 0 -4.8417 -0.0559 5.8012 H 0 0 0 0 0 0 -6.1143 0.1144 4.5968 H 0 0 0 0 0 0 -2.7787 0.9908 1.7946 H 0 0 0 0 0 0 -3.0048 4.7685 5.3153 H 0 0 0 0 0 0 -1.5614 6.7631 5.0391 H 0 0 0 0 0 0 -0.0053 6.9307 3.1101 H 0 0 0 0 0 0 0.1104 5.0870 1.4483 H 0 0 0 0 0 0 0.1745 2.9121 0.4820 H 0 0 0 0 0 0 -1.3450 2.7562 -0.3819 H 0 0 0 0 0 0 0.9804 0.8687 1.9166 H 0 0 0 0 0 0 1.3891 -1.5784 1.7532 H 0 0 0 0 0 0 0.1113 -2.9489 0.1113 H 0 0 0 0 0 0 -1.5701 -1.8652 -1.3705 H 0 0 0 0 0 0 -1.9771 0.5780 -1.2155 H 0 0 0 0 0 0 -3.4116 -2.0291 4.3374 N 0 3 0 0 0 0 -2.9113 -1.2428 3.9366 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 46 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04083179 > 31.5153 > 6.666e-05 > 1 > ZINC04083179-3408 $$$$ ZINC04083805 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -2.1974 -1.5878 5.0441 C 0 0 0 0 0 0 -2.2541 -0.6009 6.0549 C 0 0 0 0 0 0 -1.9224 -0.9835 7.3626 C 0 0 0 0 0 0 -1.5558 -2.2768 7.6642 C 0 0 0 0 0 0 -1.4948 -3.2744 6.6788 C 0 0 0 0 0 0 -1.8242 -2.9281 5.3449 C 0 0 0 0 0 0 -1.7228 -3.9728 4.3107 C 0 0 0 0 0 0 -1.5396 -3.7974 2.9873 C 0 0 0 0 0 0 -1.4732 -4.8946 2.0101 C 0 0 0 0 0 0 -1.5926 -6.1020 2.2029 O 0 0 0 0 0 0 -1.2119 -4.2047 0.7527 C 0 0 0 0 0 0 -1.0372 -4.7073 -0.5471 C 0 0 0 0 0 0 -0.7779 -3.7815 -1.5827 C 0 0 0 0 0 0 -0.7008 -2.3936 -1.3051 C 0 0 0 0 0 0 -0.8936 -1.9087 0.0146 C 0 0 0 0 0 0 -1.1459 -2.8444 1.0358 C 0 0 0 0 0 0 -1.3416 -2.5860 2.3662 O 0 0 0 0 0 0 -0.8306 -0.4218 0.3231 C 0 0 0 0 0 0 0.3456 1.6536 -0.3393 C 0 0 0 0 0 0 1.6002 2.2107 -1.0353 C 0 0 0 0 0 0 2.8782 1.7863 -0.2983 C 0 0 0 0 0 0 2.9176 0.2598 -0.1413 C 0 0 0 0 0 0 1.6400 -0.2624 0.5392 C 0 0 0 0 0 0 -0.4070 -1.5134 -2.3093 O 0 0 0 0 0 0 -1.2884 -2.3756 8.9906 O 0 0 0 0 0 0 -1.5163 -1.0965 9.5256 C 0 0 0 0 0 0 -1.8994 -0.2281 8.4888 O 0 0 0 0 0 0 -2.4728 -1.3042 4.0411 H 0 0 0 0 0 0 -2.5502 0.4146 5.8385 H 0 0 0 0 0 0 -1.1990 -4.2784 6.9465 H 0 0 0 0 0 0 -1.8509 -4.9876 4.6653 H 0 0 0 0 0 0 -1.0950 -5.7704 -0.7399 H 0 0 0 0 0 0 -0.6307 -4.1563 -2.5865 H 0 0 0 0 0 0 -0.9275 -0.2361 1.3942 H 0 0 0 0 0 0 -1.6951 0.0391 -0.1575 H 0 0 0 0 0 0 -0.5364 1.9266 -0.9216 H 0 0 0 0 0 0 0.2283 2.1124 0.6445 H 0 0 0 0 0 0 1.6390 1.8639 -2.0696 H 0 0 0 0 0 0 1.5467 3.2999 -1.0848 H 0 0 0 0 0 0 2.9191 2.2632 0.6828 H 0 0 0 0 0 0 3.7595 2.1321 -0.8420 H 0 0 0 0 0 0 3.7947 -0.0294 0.4408 H 0 0 0 0 0 0 3.0376 -0.2091 -1.1198 H 0 0 0 0 0 0 1.5942 0.0933 1.5703 H 0 0 0 0 0 0 1.6848 -1.3517 0.5878 H 0 0 0 0 0 0 -0.4575 -1.9176 -3.1707 H 0 0 0 0 0 0 -0.6048 -0.7278 9.9978 H 0 0 0 0 0 0 -2.3105 -1.1490 10.2718 H 0 0 0 0 0 0 0.4224 0.1759 -0.1969 N 0 3 0 0 0 0 0.4801 -0.2120 -1.1361 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 49 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04083805 > 65.2033 > 8.43493e-05 > 1 > ZINC04083805-3409 $$$$ ZINC04084320 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.9235 8.6349 -5.6211 C 0 0 0 0 0 0 -4.7609 7.2493 -6.2517 C 0 0 0 0 0 0 -4.0055 6.4209 -5.3770 O 0 0 0 0 0 0 -3.7403 5.1498 -5.7336 C 0 0 0 0 0 0 -4.1213 4.6567 -6.7902 O 0 0 0 0 0 0 -2.9350 4.4157 -4.6983 C 0 0 0 0 0 0 -2.5861 5.0612 -3.4855 C 0 0 0 0 0 0 -1.8360 4.3815 -2.5004 C 0 0 0 0 0 0 -1.4383 3.0372 -2.7318 C 0 0 0 0 0 0 -2.4982 3.0744 -4.8809 C 0 0 0 0 0 0 -2.7298 2.2165 -6.0512 C 0 0 0 0 0 0 -3.7887 1.2829 -6.0546 C 0 0 0 0 0 0 -3.9970 0.4405 -7.1640 C 0 0 0 0 0 0 -3.1426 0.5221 -8.2792 C 0 0 0 0 0 0 -2.0819 1.4468 -8.2841 C 0 0 0 0 0 0 -1.8760 2.2878 -7.1732 C 0 0 0 0 0 0 -0.7189 2.2805 -1.8566 N 0 0 0 0 0 0 0.4629 1.5184 -2.2663 C 0 0 0 0 0 0 1.6007 1.5984 -1.2195 C 0 0 0 0 0 0 -0.0649 2.0506 0.5476 C 0 0 0 0 0 0 -1.1924 1.9557 -0.5068 C 0 0 0 0 0 0 2.2246 1.3536 1.1603 C 0 0 0 0 0 0 -1.4539 5.0891 -1.2882 C 0 0 0 0 0 0 -1.1388 5.6259 -0.3175 N 0 0 0 0 0 0 -3.9572 9.1101 -5.4508 H 0 0 0 0 0 0 -5.5008 9.2891 -6.2757 H 0 0 0 0 0 0 -5.4482 8.5785 -4.6672 H 0 0 0 0 0 0 -4.2553 7.3328 -7.2152 H 0 0 0 0 0 0 -5.7400 6.8033 -6.4345 H 0 0 0 0 0 0 -2.8844 6.0854 -3.3010 H 0 0 0 0 0 0 -4.4597 1.2159 -5.2107 H 0 0 0 0 0 0 -4.8184 -0.2630 -7.1687 H 0 0 0 0 0 0 -3.3079 -0.1170 -9.1363 H 0 0 0 0 0 0 -1.4343 1.5152 -9.1475 H 0 0 0 0 0 0 -1.0636 2.9994 -7.1966 H 0 0 0 0 0 0 0.8297 1.8861 -3.2275 H 0 0 0 0 0 0 0.1715 0.4791 -2.4295 H 0 0 0 0 0 0 2.4140 0.9297 -1.5099 H 0 0 0 0 0 0 2.0201 2.6073 -1.2179 H 0 0 0 0 0 0 0.2187 3.0965 0.6875 H 0 0 0 0 0 0 -0.4368 1.7035 1.5141 H 0 0 0 0 0 0 -2.0260 2.5981 -0.2174 H 0 0 0 0 0 0 -1.6003 0.9432 -0.5231 H 0 0 0 0 0 0 2.6001 2.3746 1.2557 H 0 0 0 0 0 0 1.8788 1.0323 2.1449 H 0 0 0 0 0 0 3.0656 0.7124 0.8888 H 0 0 0 0 0 0 -1.7816 2.4645 -3.9053 N 0 3 0 0 0 0 -1.5230 1.4966 -4.1120 H 0 0 0 0 0 0 1.1351 1.2617 0.1548 N 0 3 0 0 0 0 0.8638 0.2854 0.1500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 17 1 0 0 0 9 47 2 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 49 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 49 1 0 0 0 23 24 3 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC04084320 > 116.644 > 6.55783e-05 > 1 > ZINC04084320-3410 $$$$ ZINC04084382 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.2735 -2.1122 -7.0168 C 0 0 0 0 0 0 -1.3929 -0.7027 -7.5699 C 0 0 0 0 0 0 -1.5971 -0.5113 -8.8893 C 0 0 0 0 0 0 -1.7477 0.8524 -9.5564 C 0 0 0 0 0 0 -1.5404 2.0438 -8.5903 C 0 0 0 0 0 0 -2.0541 1.7456 -7.1651 C 0 0 1 0 0 0 -1.3250 0.4733 -6.7085 C 0 0 0 0 0 0 -0.5691 0.4335 -5.5922 C 0 0 0 0 0 0 -0.1900 1.6477 -4.7697 C 0 0 1 0 0 0 0.8894 1.5991 -4.6110 H 0 0 0 0 0 0 -0.4851 2.9756 -5.4771 C 0 0 1 0 0 0 0.3214 3.2437 -6.1608 H 0 0 0 0 0 0 -1.8336 2.9572 -6.2158 C 0 0 0 0 0 0 -0.5488 3.8784 -4.3790 O 0 0 0 0 0 0 -0.7899 3.2804 -3.2123 C 0 0 0 0 0 0 -0.8853 3.7998 -2.1013 O 0 0 0 0 0 0 -0.9015 1.7761 -3.4247 C 0 0 2 0 0 0 -1.9582 1.5405 -3.5530 H 0 0 0 0 0 0 -0.2883 0.9550 -2.2636 C 0 0 0 0 0 0 -2.2587 0.6365 -0.7823 C 0 0 0 0 0 0 -0.0093 1.0045 0.2044 C 0 0 0 0 0 0 -0.5325 1.6650 1.4649 C 0 0 0 0 0 0 -0.4687 3.0693 1.6018 C 0 0 0 0 0 0 -0.9725 3.6882 2.7617 C 0 0 0 0 0 0 -1.5379 2.9086 3.7883 C 0 0 0 0 0 0 -1.5979 1.5083 3.6579 C 0 0 0 0 0 0 -1.0959 0.8855 2.4991 C 0 0 0 0 0 0 -3.5832 1.4938 -7.1993 C 0 0 0 0 0 0 -1.7408 -2.1863 -6.0349 H 0 0 0 0 0 0 -1.7671 -2.8334 -7.6698 H 0 0 0 0 0 0 -0.2253 -2.3990 -6.9299 H 0 0 0 0 0 0 -1.6696 -1.3640 -9.5502 H 0 0 0 0 0 0 -2.7479 0.8981 -9.9889 H 0 0 0 0 0 0 -1.0505 0.9238 -10.3920 H 0 0 0 0 0 0 -2.0166 2.9350 -9.0023 H 0 0 0 0 0 0 -0.4741 2.2710 -8.5423 H 0 0 0 0 0 0 -0.0583 -0.4815 -5.3294 H 0 0 0 0 0 0 -1.9669 3.8943 -6.7585 H 0 0 0 0 0 0 -2.6232 2.9622 -5.4636 H 0 0 0 0 0 0 0.7775 1.1878 -2.2182 H 0 0 0 0 0 0 -0.3533 -0.1134 -2.4755 H 0 0 0 0 0 0 -2.7562 0.9934 0.1208 H 0 0 0 0 0 0 -2.9150 0.8859 -1.6164 H 0 0 0 0 0 0 -2.1895 -0.4506 -0.7210 H 0 0 0 0 0 0 0.1282 -0.0673 0.3592 H 0 0 0 0 0 0 0.9803 1.4217 0.0083 H 0 0 0 0 0 0 -0.0342 3.6887 0.8285 H 0 0 0 0 0 0 -0.9225 4.7633 2.8703 H 0 0 0 0 0 0 -1.9201 3.3854 4.6807 H 0 0 0 0 0 0 -2.0262 0.9141 4.4538 H 0 0 0 0 0 0 -1.1467 -0.1917 2.4221 H 0 0 0 0 0 0 -3.9707 1.2418 -6.2119 H 0 0 0 0 0 0 -4.1207 2.3769 -7.5475 H 0 0 0 0 0 0 -3.8666 0.6730 -7.8577 H 0 0 0 0 0 0 -0.9169 1.2541 -0.9442 N 0 3 1 0 0 0 -1.0565 2.2630 -0.9353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 55 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04084382 > 6_R_7_13_5_28 > 9_R_11_17_8_10 > 11_R_14_9_13_12 > 17_S_15_19_9_18 > 55_R_21_19_20_56 > 40.6933 > 8.0866e-05 > 1 > 6_R_7_13_5_28 > 9_R_11_17_8_10 > 11_R_14_9_13_12 > 17_S_15_19_9_18 > 55_R_21_19_20_56 > 6_R_7_13_5_28 > 9_R_11_17_8_10 > 11_R_14_9_13_12 > 17_S_15_19_9_18 > 55_R_21_19_20_56 > ZINC04084382-3411 $$$$ ZINC04084402 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -3.2789 3.7610 8.1245 C 0 0 0 0 0 0 -1.9027 3.1582 8.4599 C 0 0 1 0 0 0 -1.2483 4.0211 8.5947 H 0 0 0 0 0 0 -1.8771 2.4005 9.7998 C 0 0 0 0 0 0 -2.4836 0.9949 9.6870 C 0 0 0 0 0 0 -1.8069 0.1861 8.5653 C 0 0 0 0 0 0 -1.8296 0.8981 7.1874 C 0 0 1 0 0 0 -1.2714 2.3258 7.3388 C 0 0 1 0 0 0 -0.4656 2.9642 6.2379 C 0 0 1 0 0 0 -0.3901 4.0500 6.2283 H 0 0 0 0 0 0 0.1578 2.3746 7.3915 O 0 0 0 0 0 0 -0.1340 2.2673 4.9266 C 0 0 1 0 0 0 0.9505 2.3101 4.8173 H 0 0 0 0 0 0 -0.5819 0.7861 4.8737 C 0 0 1 0 0 0 0.2045 0.2073 4.3872 H 0 0 0 0 0 0 -0.9045 0.1040 6.2221 C 0 0 0 0 0 0 -1.6813 0.7668 3.9790 O 0 0 0 0 0 0 -1.8546 1.8905 3.3084 C 0 0 0 0 0 0 -2.6345 2.0962 2.3814 O 0 0 0 0 0 0 -0.8314 2.9303 3.7304 C 0 0 2 0 0 0 -1.3704 3.8189 4.0616 H 0 0 0 0 0 0 0.1035 3.2912 2.5517 C 0 0 0 0 0 0 0.1710 4.0424 0.1749 C 0 0 0 0 0 0 -0.6605 4.6266 -0.9776 C 0 0 0 0 0 0 0.1756 4.7853 -2.2296 C 0 0 0 0 0 0 0.8792 5.9862 -2.4656 C 0 0 0 0 0 0 1.6673 6.1265 -3.6241 C 0 0 0 0 0 0 1.7548 5.0698 -4.5501 C 0 0 0 0 0 0 1.0518 3.8723 -4.3194 C 0 0 0 0 0 0 0.2629 3.7289 -3.1619 C 0 0 0 0 0 0 -3.2677 0.8780 6.6132 C 0 0 0 0 0 0 -4.0899 3.0415 8.2024 H 0 0 0 0 0 0 -3.5186 4.5650 8.8213 H 0 0 0 0 0 0 -3.2949 4.1859 7.1213 H 0 0 0 0 0 0 -0.8412 2.3066 10.1307 H 0 0 0 0 0 0 -2.3886 2.9730 10.5747 H 0 0 0 0 0 0 -2.3620 0.4708 10.6360 H 0 0 0 0 0 0 -3.5590 1.0609 9.5264 H 0 0 0 0 0 0 -2.2698 -0.7991 8.4921 H 0 0 0 0 0 0 -0.7731 0.0074 8.8663 H 0 0 0 0 0 0 -1.3115 -0.8915 6.0389 H 0 0 0 0 0 0 0.0493 -0.0764 6.7209 H 0 0 0 0 0 0 0.6286 2.3928 2.2188 H 0 0 0 0 0 0 0.8690 3.9941 2.8850 H 0 0 0 0 0 0 0.5768 3.0741 -0.1251 H 0 0 0 0 0 0 1.0233 4.6929 0.3808 H 0 0 0 0 0 0 -1.5130 3.9841 -1.2064 H 0 0 0 0 0 0 -1.0724 5.6006 -0.7074 H 0 0 0 0 0 0 0.8202 6.8118 -1.7709 H 0 0 0 0 0 0 2.2031 7.0472 -3.8091 H 0 0 0 0 0 0 2.3566 5.1803 -5.4416 H 0 0 0 0 0 0 1.1157 3.0658 -5.0368 H 0 0 0 0 0 0 -0.2744 2.8040 -3.0067 H 0 0 0 0 0 0 -3.5177 -0.1022 6.2054 H 0 0 0 0 0 0 -4.0302 1.0815 7.3595 H 0 0 0 0 0 0 -3.3994 1.6068 5.8152 H 0 0 0 0 0 0 -0.6351 3.8806 1.4037 N 0 3 0 0 0 0 -1.0127 4.7796 1.6697 H 0 0 0 0 0 0 -1.4215 3.2681 1.1985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC04084402 > 2_S_8_4_1_3 > 7_R_8_16_6_31 > 8_R_11_9_7_2 > 9_S_11_8_12_10 > 12_R_9_14_20_13 > 14_R_17_12_16_15 > 20_S_18_22_12_21 > 64.1684 > 9.17165e-05 > 1 > 2_S_8_4_1_3 > 7_R_8_16_6_31 > 8_R_11_9_7_2 > 9_S_11_8_12_10 > 12_R_9_14_20_13 > 14_R_17_12_16_15 > 20_S_18_22_12_21 > 2_S_8_4_1_3 > 7_R_8_16_6_31 > 8_R_11_9_7_2 > 9_S_11_8_12_10 > 12_R_9_14_20_13 > 14_R_17_12_16_15 > 20_S_18_22_12_21 > ZINC04084402-3412 $$$$ ZINC04084756 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 4.3573 0.0701 -1.8703 C 0 0 0 0 0 0 5.3665 0.1571 -3.0351 C 0 0 2 0 0 0 5.7841 1.1649 -3.0652 H 0 0 0 0 0 0 4.5828 -0.0684 -4.3493 C 0 0 0 0 0 0 5.4889 -0.1012 -5.5823 C 0 0 0 0 0 0 6.5668 -1.1682 -5.3911 C 0 0 0 0 0 0 7.3671 -0.8884 -4.1122 C 0 0 0 0 0 0 7.2986 -0.7173 -1.6429 C 0 0 0 0 0 0 8.2709 0.4624 -1.5950 C 0 0 0 0 0 0 9.6354 0.3225 -1.9641 C 0 0 0 0 0 0 10.5243 1.4248 -1.8907 C 0 0 0 0 0 0 10.0710 2.6887 -1.4524 C 0 0 0 0 0 0 8.7201 2.8073 -1.0904 C 0 0 0 0 0 0 7.8426 1.7282 -1.1504 C 0 0 0 0 0 0 6.5796 2.0766 -0.7616 O 0 0 0 0 0 0 6.6039 3.4169 -0.4630 C 0 0 0 0 0 0 5.5114 4.1249 -0.1268 C 0 0 0 0 0 0 4.1964 3.5216 -0.0047 C 0 0 0 0 0 0 3.9912 2.5493 0.8998 C 0 0 0 0 0 0 2.7062 1.8621 0.9725 C 0 0 0 0 0 0 2.3777 1.0159 2.0507 C 0 0 0 0 0 0 1.1279 0.3664 2.0775 C 0 0 0 0 0 0 0.2096 0.5614 1.0270 C 0 0 0 0 0 0 0.5374 1.4114 -0.0475 C 0 0 0 0 0 0 1.7787 2.0757 -0.0704 C 0 0 0 0 0 0 2.0959 2.8766 -1.1439 O 0 0 0 0 0 0 3.0441 3.9283 -0.9264 C 0 0 2 0 0 0 2.5220 4.7676 -0.4644 H 0 0 0 0 0 0 3.5209 4.3304 -2.3294 C 0 0 0 0 0 0 7.9575 3.9631 -0.6299 C 0 0 0 0 0 0 8.3458 5.1150 -0.4552 O 0 0 0 0 0 0 10.0973 -0.8811 -2.4108 O 0 0 0 0 0 0 4.7708 0.3697 -0.9096 H 0 0 0 0 0 0 3.5145 0.7404 -2.0466 H 0 0 0 0 0 0 3.9441 -0.9330 -1.7577 H 0 0 0 0 0 0 3.8373 0.7198 -4.4756 H 0 0 0 0 0 0 4.0189 -1.0018 -4.2965 H 0 0 0 0 0 0 5.9469 0.8771 -5.7406 H 0 0 0 0 0 0 4.9007 -0.3139 -6.4771 H 0 0 0 0 0 0 7.2360 -1.1757 -6.2537 H 0 0 0 0 0 0 6.1133 -2.1602 -5.3503 H 0 0 0 0 0 0 7.9126 0.0489 -4.2350 H 0 0 0 0 0 0 8.1150 -1.6729 -3.9853 H 0 0 0 0 0 0 7.8658 -1.6418 -1.5272 H 0 0 0 0 0 0 6.6623 -0.6899 -0.7600 H 0 0 0 0 0 0 11.5622 1.3174 -2.1749 H 0 0 0 0 0 0 10.7354 3.5407 -1.3980 H 0 0 0 0 0 0 5.6154 5.1844 0.0677 H 0 0 0 0 0 0 4.7775 2.2238 1.5653 H 0 0 0 0 0 0 3.0757 0.8653 2.8614 H 0 0 0 0 0 0 0.8703 -0.2783 2.9061 H 0 0 0 0 0 0 -0.7500 0.0645 1.0483 H 0 0 0 0 0 0 -0.1686 1.5629 -0.8511 H 0 0 0 0 0 0 4.0563 3.5146 -2.8141 H 0 0 0 0 0 0 2.6719 4.5927 -2.9613 H 0 0 0 0 0 0 4.1780 5.1997 -2.2971 H 0 0 0 0 0 0 11.0431 -0.9145 -2.4979 H 0 0 0 0 0 0 6.4966 -0.8223 -2.9013 N 0 3 1 0 0 0 6.0507 -1.7265 -2.8487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 58 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 7 58 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 8 58 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 32 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04084756 > 2_R_58_4_1_3 > 27_R_26_18_29_28 > 58_S_2_8_7_59 > 62.688 > 7.77593e-05 > 1 > 2_R_58_4_1_3 > 27_R_26_18_29_28 > 58_S_2_8_7_59 > 2_R_58_4_1_3 > 27_R_26_18_29_28 > 58_S_2_8_7_59 > ZINC04084756-3413 $$$$ ZINC04085118 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 -0.5302 3.3329 -1.3926 C 0 0 0 0 0 0 -0.6294 1.7931 -1.2447 C 0 0 2 0 0 0 0.1572 1.1272 -2.4055 C 0 0 0 0 0 0 -0.5107 1.3128 -3.7795 C 0 0 0 0 0 0 -1.9725 0.8449 -3.7581 C 0 0 0 0 0 0 -2.7562 1.5199 -2.6467 C 0 0 1 0 0 0 -2.0974 1.2783 -1.2832 C 0 0 2 0 0 0 -2.0693 0.1928 -1.1683 H 0 0 0 0 0 0 -2.9140 1.8146 -0.0907 C 0 0 0 0 0 0 -2.3235 1.3983 1.2763 C 0 0 1 0 0 0 -2.5315 0.3403 1.4435 H 0 0 0 0 0 0 -0.8057 1.6510 1.3707 C 0 0 1 0 0 0 -0.3995 1.0298 2.1707 H 0 0 0 0 0 0 0.0115 1.3528 0.0952 C 0 0 0 0 0 0 -0.7196 2.9827 1.8468 O 0 0 0 0 0 0 -1.8076 3.3615 2.5060 C 0 0 0 0 0 0 -1.9504 4.3497 3.2214 O 0 0 0 0 0 0 -2.8828 2.2883 2.3955 C 0 0 2 0 0 0 -3.8160 2.7503 2.0705 H 0 0 0 0 0 0 -3.0977 1.5901 3.7564 C 0 0 0 0 0 0 -3.6392 1.9796 6.1569 C 0 0 0 0 0 0 -4.1441 3.0165 7.1715 C 0 0 0 0 0 0 -4.1630 2.4527 8.5566 C 0 0 0 0 0 0 -5.2704 2.0535 9.2635 C 0 0 0 0 0 0 -4.8644 1.5699 10.4958 N 0 0 0 0 0 0 -5.4990 1.2276 11.2051 H 0 0 0 0 0 0 -3.4949 1.6507 10.6308 C 0 0 0 0 0 0 -3.0259 2.2201 9.4106 C 0 0 0 0 0 0 -1.6310 2.4262 9.2867 C 0 0 0 0 0 0 -0.7472 2.0717 10.3268 C 0 0 0 0 0 0 -1.2399 1.5043 11.5175 C 0 0 0 0 0 0 -2.6223 1.2934 11.6716 C 0 0 0 0 0 0 -3.7293 2.6328 -2.9492 C 0 0 0 0 0 0 -4.1687 1.2887 -2.6838 O 0 0 0 0 0 0 0.5109 3.6557 -1.4313 H 0 0 0 0 0 0 -1.0079 3.6933 -2.3030 H 0 0 0 0 0 0 -0.9902 3.8700 -0.5657 H 0 0 0 0 0 0 1.1790 1.5088 -2.4423 H 0 0 0 0 0 0 0.2514 0.0553 -2.2234 H 0 0 0 0 0 0 -0.4624 2.3578 -4.0862 H 0 0 0 0 0 0 0.0421 0.7549 -4.5365 H 0 0 0 0 0 0 -2.4472 1.0498 -4.7185 H 0 0 0 0 0 0 -2.0204 -0.2354 -3.6154 H 0 0 0 0 0 0 -2.9855 2.8995 -0.1604 H 0 0 0 0 0 0 -3.9394 1.4477 -0.1558 H 0 0 0 0 0 0 0.1546 0.2717 0.0656 H 0 0 0 0 0 0 1.0150 1.7698 0.1942 H 0 0 0 0 0 0 -3.8055 0.7672 3.6448 H 0 0 0 0 0 0 -2.1572 1.1506 4.0962 H 0 0 0 0 0 0 -4.2843 1.0989 6.1775 H 0 0 0 0 0 0 -2.6388 1.6460 6.4400 H 0 0 0 0 0 0 -3.5067 3.9024 7.1541 H 0 0 0 0 0 0 -5.1439 3.3587 6.8991 H 0 0 0 0 0 0 -6.3203 2.0726 8.9992 H 0 0 0 0 0 0 -1.2291 2.8743 8.3926 H 0 0 0 0 0 0 0.3159 2.2422 10.2197 H 0 0 0 0 0 0 -0.5583 1.2383 12.3147 H 0 0 0 0 0 0 -3.0031 0.8649 12.5870 H 0 0 0 0 0 0 -3.9889 3.3567 -2.1812 H 0 0 0 0 0 0 -3.8583 2.9543 -3.9810 H 0 0 0 0 0 0 -3.6016 2.5338 4.7880 N 0 3 0 0 0 0 -4.5296 2.8444 4.5349 H 0 0 0 0 0 0 -2.9963 3.3508 4.7849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 1 0 0 0 2 14 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 34 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 61 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 M CHG 1 61 1 M END > ZINC04085118 > 2_R_7_14_3_1 > 6_R_34_33_7_5 > 7_R_6_2_9_8 > 10_R_12_18_9_11 > 12_R_15_10_14_13 > 18_S_16_20_10_19 > 59.9985 > 8.17244e-05 > 1 > 2_R_7_14_3_1 > 6_R_34_33_7_5 > 7_R_6_2_9_8 > 10_R_12_18_9_11 > 12_R_15_10_14_13 > 18_S_16_20_10_19 > 2_R_7_14_3_1 > 6_R_34_33_7_5 > 7_R_6_2_9_8 > 10_R_12_18_9_11 > 12_R_15_10_14_13 > 18_S_16_20_10_19 > ZINC04085118-3414 $$$$ ZINC04085281 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 2.7824 2.0877 0.5952 C 0 0 0 0 0 0 1.6294 2.1125 -0.4245 C 0 0 1 0 0 0 1.4687 3.1713 -0.6345 H 0 0 0 0 0 0 1.9932 1.4688 -1.7749 C 0 0 0 0 0 0 1.9373 -0.0643 -1.7246 C 0 0 0 0 0 0 0.5703 -0.5541 -1.2128 C 0 0 0 0 0 0 0.1702 0.0481 0.1595 C 0 0 1 0 0 0 0.2908 1.5826 0.1006 C 0 0 1 0 0 0 -0.6676 2.4657 0.8561 C 0 0 1 0 0 0 -0.3560 3.4862 1.0709 H 0 0 0 0 0 0 -0.8146 2.2149 -0.5520 O 0 0 0 0 0 0 -1.8112 1.9315 1.7058 C 0 0 1 0 0 0 -2.7203 2.4109 1.3404 H 0 0 0 0 0 0 -1.9892 0.3958 1.6219 C 0 0 1 0 0 0 -3.0570 0.1759 1.5834 H 0 0 0 0 0 0 -1.3156 -0.3223 0.4310 C 0 0 0 0 0 0 -1.5417 -0.0941 2.8746 O 0 0 0 0 0 0 -1.3378 0.8430 3.7819 C 0 0 0 0 0 0 -1.0832 0.6876 4.9738 O 0 0 0 0 0 0 -1.6022 2.2201 3.1990 C 0 0 2 0 0 0 -0.7048 2.8242 3.3381 H 0 0 0 0 0 0 -2.8036 2.8931 3.9038 C 0 0 0 0 0 0 -3.7533 3.5373 6.1160 C 0 0 0 0 0 0 -3.4383 3.7034 7.6101 C 0 0 0 0 0 0 -4.6521 4.1262 8.3748 C 0 0 0 0 0 0 -4.9132 5.3803 8.8694 C 0 0 0 0 0 0 -6.1485 5.3665 9.4947 N 0 0 0 0 0 0 -6.5594 6.1699 9.9515 H 0 0 0 0 0 0 -6.7169 4.1119 9.4370 C 0 0 0 0 0 0 -5.7766 3.3009 8.7362 C 0 0 0 0 0 0 -6.1129 1.9394 8.5439 C 0 0 0 0 0 0 -7.3331 1.4164 9.0197 C 0 0 0 0 0 0 -8.2449 2.2445 9.7020 C 0 0 0 0 0 0 -7.9350 3.6004 9.9134 C 0 0 0 0 0 0 1.0416 -0.5760 1.2774 C 0 0 0 0 0 0 3.2217 1.1011 0.7180 H 0 0 0 0 0 0 3.5911 2.7413 0.2663 H 0 0 0 0 0 0 2.4576 2.4408 1.5735 H 0 0 0 0 0 0 2.9778 1.8015 -2.1062 H 0 0 0 0 0 0 1.2884 1.8177 -2.5317 H 0 0 0 0 0 0 2.7467 -0.4503 -1.1061 H 0 0 0 0 0 0 2.1159 -0.4662 -2.7228 H 0 0 0 0 0 0 0.5644 -1.6441 -1.1661 H 0 0 0 0 0 0 -0.1771 -0.2844 -1.9610 H 0 0 0 0 0 0 -1.9040 -0.0822 -0.4563 H 0 0 0 0 0 0 -1.4228 -1.4015 0.5483 H 0 0 0 0 0 0 -3.0211 3.8539 3.4342 H 0 0 0 0 0 0 -3.6935 2.2731 3.7724 H 0 0 0 0 0 0 -4.1228 4.4809 5.7096 H 0 0 0 0 0 0 -4.5520 2.8036 5.9889 H 0 0 0 0 0 0 -3.0641 2.7648 8.0231 H 0 0 0 0 0 0 -2.6406 4.4344 7.7512 H 0 0 0 0 0 0 -4.3250 6.2888 8.8346 H 0 0 0 0 0 0 -5.4258 1.2797 8.0396 H 0 0 0 0 0 0 -7.5727 0.3718 8.8709 H 0 0 0 0 0 0 -9.1778 1.8375 10.0692 H 0 0 0 0 0 0 -8.6298 4.2355 10.4428 H 0 0 0 0 0 0 1.0159 0.0131 2.1925 H 0 0 0 0 0 0 0.7044 -1.5827 1.5269 H 0 0 0 0 0 0 2.0855 -0.6840 0.9973 H 0 0 0 0 0 0 -2.5632 3.1028 5.3559 N 0 3 0 0 0 0 -1.8266 3.7824 5.4845 H 0 0 0 0 0 0 -2.2358 2.2212 5.7444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 61 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 M CHG 1 61 1 M END > ZINC04085281 > 2_S_8_4_1_3 > 7_R_8_16_6_35 > 8_R_11_9_7_2 > 9_S_11_8_12_10 > 12_R_9_14_20_13 > 14_R_17_12_16_15 > 20_S_18_22_12_21 > 62.7425 > 6.77229e-05 > 1 > 2_S_8_4_1_3 > 7_R_8_16_6_35 > 8_R_11_9_7_2 > 9_S_11_8_12_10 > 12_R_9_14_20_13 > 14_R_17_12_16_15 > 20_S_18_22_12_21 > 2_S_8_4_1_3 > 7_R_8_16_6_35 > 8_R_11_9_7_2 > 9_S_11_8_12_10 > 12_R_9_14_20_13 > 14_R_17_12_16_15 > 20_S_18_22_12_21 > ZINC04085281-3415 $$$$ ZINC04085592 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.7608 4.4915 -0.7059 C 0 0 0 0 0 0 2.5179 3.4922 0.4340 C 0 0 2 0 0 0 2.1713 4.0290 1.3185 H 0 0 0 0 0 0 3.7788 2.7141 0.8195 C 0 0 0 0 0 0 3.6537 1.4378 1.2221 C 0 0 0 0 0 0 2.3459 0.7912 1.2481 C 0 0 0 0 0 0 2.1435 -0.4478 1.8893 C 0 0 0 0 0 0 0.8640 -1.0375 1.8899 C 0 0 0 0 0 0 -0.2103 -0.3901 1.2484 C 0 0 0 0 0 0 -0.0078 0.8507 0.6129 C 0 0 0 0 0 0 1.2655 1.4521 0.6243 C 0 0 0 0 0 0 1.4505 2.6528 -0.0224 O 0 0 0 0 0 0 5.0962 3.3203 0.7290 C 0 0 0 0 0 0 6.1015 2.7974 0.0037 C 0 0 0 0 0 0 7.4455 3.3789 -0.1255 C 0 0 0 0 0 0 7.8957 4.3942 0.3994 O 0 0 0 0 0 0 8.1106 2.4665 -1.0498 C 0 0 0 0 0 0 9.4104 2.4860 -1.5820 C 0 0 0 0 0 0 9.7688 1.4594 -2.4853 C 0 0 0 0 0 0 8.8387 0.4470 -2.8319 C 0 0 0 0 0 0 7.5369 0.4393 -2.2687 C 0 0 0 0 0 0 7.1932 1.4733 -1.3786 C 0 0 0 0 0 0 5.9901 1.6559 -0.7539 O 0 0 0 0 0 0 6.5359 -0.6518 -2.6111 C 0 0 0 0 0 0 5.7563 -2.0614 -4.4814 C 0 0 0 0 0 0 5.6663 0.3943 -4.6833 C 0 0 0 0 0 0 9.1818 -0.5149 -3.7409 O 0 0 0 0 0 0 1.8367 5.0097 -0.9638 H 0 0 0 0 0 0 3.4897 5.2525 -0.4273 H 0 0 0 0 0 0 3.1189 3.9870 -1.6030 H 0 0 0 0 0 0 4.5139 0.8488 1.5039 H 0 0 0 0 0 0 2.9622 -0.9468 2.3868 H 0 0 0 0 0 0 0.7041 -1.9846 2.3855 H 0 0 0 0 0 0 -1.1923 -0.8414 1.2485 H 0 0 0 0 0 0 -0.8321 1.3485 0.1233 H 0 0 0 0 0 0 5.2784 4.2320 1.2825 H 0 0 0 0 0 0 10.1060 3.2689 -1.3104 H 0 0 0 0 0 0 10.7625 1.4699 -2.9122 H 0 0 0 0 0 0 6.9295 -1.5848 -2.2042 H 0 0 0 0 0 0 5.5763 -0.4744 -2.1218 H 0 0 0 0 0 0 4.7381 -2.1592 -4.1004 H 0 0 0 0 0 0 5.7217 -2.1527 -5.5683 H 0 0 0 0 0 0 6.3424 -2.9010 -4.1038 H 0 0 0 0 0 0 6.1868 1.3273 -4.4621 H 0 0 0 0 0 0 5.6237 0.2997 -5.7694 H 0 0 0 0 0 0 4.6441 0.4834 -4.3113 H 0 0 0 0 0 0 10.1154 -0.5168 -3.9308 H 0 0 0 0 0 0 6.3588 -0.7698 -4.0780 N 0 3 0 0 0 0 7.3178 -0.7657 -4.4204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 48 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 48 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 48 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04085592 > 2_R_12_4_1_3 > 44.9583 > 7.7232e-05 > 1 > 2_R_12_4_1_3 > 2_R_12_4_1_3 > ZINC04085592-3416 $$$$ ZINC04086895 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.9968 14.3373 1.3497 C 0 0 0 0 0 0 -3.7338 13.7695 -0.0582 C 0 0 0 0 0 0 -5.4265 11.9251 0.0704 C 0 0 0 0 0 0 -5.7183 10.5050 -0.4627 C 0 0 0 0 0 0 -4.6384 9.5197 -0.0814 C 0 0 0 0 0 0 -3.4293 10.0000 0.3503 C 0 0 0 0 0 0 -2.3324 8.7273 0.7517 S 0 0 0 0 0 0 -3.4976 7.4914 0.3114 C 0 0 0 0 0 0 -4.6823 8.0734 -0.1246 C 0 0 0 0 0 0 -5.8288 7.2562 -0.5748 C 0 0 0 0 0 0 -5.9357 6.0450 -0.3743 O 0 0 0 0 0 0 -6.7573 7.9527 -1.2627 O 0 0 0 0 0 0 -7.9107 7.3034 -1.7878 C 0 0 0 0 0 0 -7.6383 6.7656 -3.1984 C 0 0 0 0 0 0 -3.2326 6.1558 0.3986 N 0 0 0 0 0 0 -2.0989 5.5117 0.7285 C 0 0 0 0 0 0 -1.0313 6.0601 0.9969 O 0 0 0 0 0 0 -2.2336 4.0128 0.7174 C 0 0 0 0 0 0 -3.3150 3.4380 1.4277 C 0 0 0 0 0 0 -3.4970 2.0451 1.4699 C 0 0 0 0 0 0 -2.5947 1.2028 0.8016 C 0 0 0 0 0 0 -1.5088 1.7493 0.0903 C 0 0 0 0 0 0 -1.3121 3.1581 0.0396 C 0 0 0 0 0 0 -0.2076 3.6505 -0.7040 C 0 0 0 0 0 0 0.6741 2.7729 -1.3632 C 0 0 0 0 0 0 0.4688 1.3845 -1.2973 C 0 0 0 0 0 0 -0.6221 0.8750 -0.5721 C 0 0 0 0 0 0 -3.0477 11.4354 0.5123 C 0 0 0 0 0 0 -5.0383 14.2299 1.6542 H 0 0 0 0 0 0 -3.3707 13.8735 2.1122 H 0 0 0 0 0 0 -3.7740 15.4055 1.3718 H 0 0 0 0 0 0 -2.6969 13.9624 -0.3404 H 0 0 0 0 0 0 -4.3435 14.3143 -0.7814 H 0 0 0 0 0 0 -5.6081 11.9536 1.1467 H 0 0 0 0 0 0 -6.1189 12.6354 -0.3846 H 0 0 0 0 0 0 -5.8236 10.5317 -1.5486 H 0 0 0 0 0 0 -6.6869 10.1883 -0.0722 H 0 0 0 0 0 0 -8.2517 6.5033 -1.1283 H 0 0 0 0 0 0 -8.7205 8.0319 -1.8293 H 0 0 0 0 0 0 -6.8530 6.0089 -3.1903 H 0 0 0 0 0 0 -8.5341 6.3026 -3.6134 H 0 0 0 0 0 0 -7.3327 7.5632 -3.8754 H 0 0 0 0 0 0 -4.0014 5.5360 0.1725 H 0 0 0 0 0 0 -4.0111 4.0666 1.9648 H 0 0 0 0 0 0 -4.3240 1.6203 2.0207 H 0 0 0 0 0 0 -2.7384 0.1325 0.8402 H 0 0 0 0 0 0 -0.0052 4.7072 -0.7848 H 0 0 0 0 0 0 1.5126 3.1676 -1.9184 H 0 0 0 0 0 0 1.1469 0.7107 -1.8011 H 0 0 0 0 0 0 -0.7740 -0.1938 -0.5269 H 0 0 0 0 0 0 -3.0209 11.6728 1.5765 H 0 0 0 0 0 0 -2.0406 11.6004 0.1251 H 0 0 0 0 0 0 -4.0143 12.3145 -0.1976 N 0 3 2 0 0 0 -3.8645 12.1053 -1.1757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04086895 > 53_R_28_3_2_54 > 58.7248 > 6.05789e-05 > 1 > 53_R_28_3_2_54 > 53_R_28_3_2_54 > ZINC04086895-3417 $$$$ ZINC04086907 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.1604 1.5993 -0.6559 C 0 0 0 0 0 0 -2.0563 0.5567 -0.4392 C 0 0 0 0 0 0 -0.7691 1.1573 -0.5352 O 0 0 0 0 0 0 -0.1695 1.6789 0.5557 C 0 0 0 0 0 0 -0.7031 1.6601 1.6659 O 0 0 0 0 0 0 1.1710 2.2400 0.2864 C 0 0 0 0 0 0 1.7121 2.5458 -1.0207 C 0 0 0 0 0 0 2.9948 3.0193 -0.9675 C 0 0 0 0 0 0 3.5676 3.1530 0.6570 S 0 0 0 0 0 0 2.0632 2.5309 1.3115 C 0 0 0 0 0 0 1.8463 2.3752 2.6493 N 0 0 0 0 0 0 2.6861 2.5075 3.6899 C 0 0 0 0 0 0 3.8798 2.7918 3.6034 O 0 0 0 0 0 0 2.0639 2.2653 5.0057 C 0 0 0 0 0 0 2.5983 2.3046 6.2646 C 0 0 0 0 0 0 1.5437 1.9876 7.1661 C 0 0 0 0 0 0 0.4381 1.7765 6.3923 C 0 0 0 0 0 0 0.7369 1.9411 5.0736 O 0 0 0 0 0 0 3.8473 3.4179 -2.1276 C 0 0 0 0 0 0 1.8014 3.1901 -3.4651 C 0 0 0 0 0 0 1.0607 2.3919 -2.3701 C 0 0 0 0 0 0 4.0012 3.4573 -4.6355 C 0 0 0 0 0 0 5.5386 3.4089 -4.4902 C 0 0 0 0 0 0 3.6099 2.6789 -5.9100 C 0 0 0 0 0 0 -4.1442 1.1304 -0.6186 H 0 0 0 0 0 0 -3.1358 2.3694 0.1159 H 0 0 0 0 0 0 -3.0616 2.0871 -1.6255 H 0 0 0 0 0 0 -2.1295 -0.2126 -1.2081 H 0 0 0 0 0 0 -2.1878 0.0472 0.5171 H 0 0 0 0 0 0 0.9079 2.1094 2.9285 H 0 0 0 0 0 0 3.6282 2.5358 6.4971 H 0 0 0 0 0 0 1.5886 1.9224 8.2441 H 0 0 0 0 0 0 -0.5886 1.5148 6.6076 H 0 0 0 0 0 0 4.8456 3.0039 -1.9796 H 0 0 0 0 0 0 3.9494 4.5048 -2.1383 H 0 0 0 0 0 0 1.3642 2.9219 -4.4251 H 0 0 0 0 0 0 1.6159 4.2580 -3.3318 H 0 0 0 0 0 0 1.0211 1.3357 -2.6420 H 0 0 0 0 0 0 0.0258 2.7371 -2.3410 H 0 0 0 0 0 0 3.7251 4.5043 -4.7789 H 0 0 0 0 0 0 5.8986 2.4041 -4.2635 H 0 0 0 0 0 0 6.0265 3.7192 -5.4161 H 0 0 0 0 0 0 5.9116 4.0874 -3.7219 H 0 0 0 0 0 0 2.5716 2.8265 -6.2045 H 0 0 0 0 0 0 4.2038 3.0108 -6.7638 H 0 0 0 0 0 0 3.7824 1.6069 -5.8029 H 0 0 0 0 0 0 3.2763 2.9477 -3.4250 N 0 3 1 0 0 0 3.3989 1.9446 -3.4144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 21 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 47 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 40 1 0 0 0 22 47 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04086907 > 47_R_22_19_20_48 > 52.9587 > 8.27123e-05 > 1 > 47_R_22_19_20_48 > 47_R_22_19_20_48 > ZINC04086907-3418 $$$$ ZINC04086932 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.3931 3.2738 -8.7601 C 0 0 0 0 0 0 -4.1373 4.1477 -8.5648 C 0 0 0 0 0 0 -4.5132 5.5951 -8.2007 C 0 0 0 0 0 0 -2.4552 2.3506 -8.1068 C 0 0 0 0 0 0 -1.1888 2.0483 -7.2756 C 0 0 0 0 0 0 -1.4485 2.1323 -5.7905 C 0 0 0 0 0 0 -2.5854 2.7622 -5.3566 C 0 0 0 0 0 0 -2.7186 2.7445 -3.6347 S 0 0 0 0 0 0 -1.1911 1.8989 -3.4560 C 0 0 0 0 0 0 -0.6283 1.6445 -4.7015 C 0 0 0 0 0 0 0.6711 0.9528 -4.8393 C 0 0 0 0 0 0 1.2373 0.3511 -3.9246 O 0 0 0 0 0 0 1.2146 1.0517 -6.0652 O 0 0 0 0 0 0 2.4752 0.4491 -6.3198 C 0 0 0 0 0 0 -0.6722 1.5507 -2.2425 N 0 0 0 0 0 0 -1.0521 1.9133 -1.0039 C 0 0 0 0 0 0 -1.9697 2.6941 -0.7596 O 0 0 0 0 0 0 -0.2379 1.2987 0.1364 C 0 0 0 0 0 0 -0.7760 1.6492 1.5349 C 0 0 0 0 0 0 0.0536 1.0087 2.6310 C 0 0 0 0 0 0 -0.2782 -0.2752 3.1121 C 0 0 0 0 0 0 0.4974 -0.8728 4.1246 C 0 0 0 0 0 0 1.6072 -0.1897 4.6584 C 0 0 0 0 0 0 1.9413 1.0918 4.1795 C 0 0 0 0 0 0 1.1663 1.6903 3.1670 C 0 0 0 0 0 0 -3.6424 3.3831 -6.2105 C 0 0 0 0 0 0 -6.0103 3.2202 -7.8626 H 0 0 0 0 0 0 -6.0266 3.6880 -9.5465 H 0 0 0 0 0 0 -5.1494 2.2553 -9.0635 H 0 0 0 0 0 0 -3.6352 4.2064 -9.5328 H 0 0 0 0 0 0 -5.1010 5.6570 -7.2840 H 0 0 0 0 0 0 -3.6324 6.2275 -8.0799 H 0 0 0 0 0 0 -5.1186 6.0452 -8.9897 H 0 0 0 0 0 0 -3.1388 1.5013 -8.0508 H 0 0 0 0 0 0 -2.1773 2.4594 -9.1564 H 0 0 0 0 0 0 -0.8325 1.0543 -7.5506 H 0 0 0 0 0 0 -0.3922 2.7425 -7.5486 H 0 0 0 0 0 0 3.2460 0.8698 -5.6723 H 0 0 0 0 0 0 2.4332 -0.6283 -6.1532 H 0 0 0 0 0 0 2.7701 0.6216 -7.3547 H 0 0 0 0 0 0 0.1363 0.9409 -2.2787 H 0 0 0 0 0 0 -0.2282 0.2151 0.0138 H 0 0 0 0 0 0 0.7946 1.6380 0.0478 H 0 0 0 0 0 0 -0.7829 2.7311 1.6783 H 0 0 0 0 0 0 -1.8132 1.3248 1.6341 H 0 0 0 0 0 0 -1.1288 -0.8058 2.7092 H 0 0 0 0 0 0 0.2400 -1.8549 4.4942 H 0 0 0 0 0 0 2.2005 -0.6475 5.4369 H 0 0 0 0 0 0 2.7913 1.6166 4.5911 H 0 0 0 0 0 0 1.4289 2.6743 2.8062 H 0 0 0 0 0 0 -4.5227 2.7397 -6.1958 H 0 0 0 0 0 0 -3.9408 4.3395 -5.7796 H 0 0 0 0 0 0 -3.1490 3.5706 -7.6039 N 0 3 2 0 0 0 -2.4187 4.2647 -7.5217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 53 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04086932 > 53_R_2_26_4_54 > 41.4856 > 0.000132108 > 1 > 53_R_2_26_4_54 > 53_R_2_26_4_54 > ZINC04086932-3419 $$$$ ZINC04086963 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.3398 14.2513 0.0409 C 0 0 0 0 0 0 -3.8184 13.8163 -0.0680 C 0 0 0 0 0 0 -4.5110 14.7125 -1.1172 C 0 0 0 0 0 0 -5.4013 11.8847 -0.2987 C 0 0 0 0 0 0 -5.5736 10.4716 -0.9002 C 0 0 0 0 0 0 -4.5373 9.5202 -0.3686 C 0 0 0 0 0 0 -3.4024 10.0177 0.2079 C 0 0 0 0 0 0 -2.3419 8.7487 0.7349 S 0 0 0 0 0 0 -3.4334 7.4976 0.1545 C 0 0 0 0 0 0 -4.5525 8.0835 -0.4007 C 0 0 0 0 0 0 -5.6708 7.4167 -0.9834 C 0 0 0 0 0 0 -6.5888 6.9009 -1.4573 N 0 0 0 0 0 0 -3.1932 6.1588 0.2517 N 0 0 0 0 0 0 -2.1029 5.5187 0.7104 C 0 0 0 0 0 0 -1.0830 6.0729 1.1142 O 0 0 0 0 0 0 -2.2211 4.0201 0.6655 C 0 0 0 0 0 0 -3.3588 3.4247 1.2613 C 0 0 0 0 0 0 -3.5306 2.0298 1.2612 C 0 0 0 0 0 0 -2.5618 1.2071 0.6652 C 0 0 0 0 0 0 -1.4182 1.7749 0.0707 C 0 0 0 0 0 0 -1.2306 3.1857 0.0650 C 0 0 0 0 0 0 -0.0638 3.7013 -0.5580 C 0 0 0 0 0 0 0.8851 2.8433 -1.1457 C 0 0 0 0 0 0 0.6867 1.4524 -1.1269 C 0 0 0 0 0 0 -0.4641 0.9205 -0.5199 C 0 0 0 0 0 0 -3.0757 11.4631 0.4057 C 0 0 0 0 0 0 -2.2624 15.3291 0.1964 H 0 0 0 0 0 0 -1.8265 13.7968 0.8892 H 0 0 0 0 0 0 -1.7756 14.0207 -0.8642 H 0 0 0 0 0 0 -4.2827 14.0096 0.9017 H 0 0 0 0 0 0 -5.5968 14.6237 -1.1116 H 0 0 0 0 0 0 -4.3065 15.7668 -0.9212 H 0 0 0 0 0 0 -4.1587 14.5055 -2.1288 H 0 0 0 0 0 0 -6.0879 12.5505 -0.8183 H 0 0 0 0 0 0 -5.7121 11.8805 0.7482 H 0 0 0 0 0 0 -5.5052 10.5194 -1.9885 H 0 0 0 0 0 0 -6.5812 10.1127 -0.6807 H 0 0 0 0 0 0 -3.9114 5.5320 -0.0811 H 0 0 0 0 0 0 -4.1063 4.0369 1.7453 H 0 0 0 0 0 0 -4.4007 1.5872 1.7252 H 0 0 0 0 0 0 -2.6984 0.1351 0.6707 H 0 0 0 0 0 0 0.1367 4.7609 -0.5968 H 0 0 0 0 0 0 1.7702 3.2546 -1.6093 H 0 0 0 0 0 0 1.4162 0.7936 -1.5758 H 0 0 0 0 0 0 -0.6095 -0.1502 -0.5099 H 0 0 0 0 0 0 -2.0371 11.6263 0.1142 H 0 0 0 0 0 0 -3.1505 11.7016 1.4685 H 0 0 0 0 0 0 -3.9825 12.3575 -0.3795 N 0 3 2 0 0 0 -3.6993 12.2388 -1.3424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04086963 > 48_R_2_26_4_49 > 62.0995 > 7.53617e-05 > 1 > 48_R_2_26_4_49 > 48_R_2_26_4_49 > ZINC04086963-3420 $$$$ ZINC04086977 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.4377 3.2448 -8.7911 C 0 0 0 0 0 0 -4.1901 4.1301 -8.5937 C 0 0 0 0 0 0 -4.5802 5.5773 -8.2436 C 0 0 0 0 0 0 -2.4985 2.3470 -8.1133 C 0 0 0 0 0 0 -1.2382 2.0495 -7.2696 C 0 0 0 0 0 0 -1.5325 2.1278 -5.7933 C 0 0 0 0 0 0 -2.6601 2.7704 -5.3588 C 0 0 0 0 0 0 -2.7821 2.7533 -3.6278 S 0 0 0 0 0 0 -1.2632 1.8825 -3.4576 C 0 0 0 0 0 0 -0.7388 1.6217 -4.7071 C 0 0 0 0 0 0 0.4764 0.9349 -5.0005 C 0 0 0 0 0 0 1.4546 0.3806 -5.2640 N 0 0 0 0 0 0 -0.7157 1.5149 -2.2635 N 0 0 0 0 0 0 -1.0457 1.9196 -1.0237 C 0 0 0 0 0 0 -1.9134 2.7546 -0.7796 O 0 0 0 0 0 0 -0.2414 1.2849 0.1125 C 0 0 0 0 0 0 -0.6984 1.7300 1.5131 C 0 0 0 0 0 0 0.1198 1.0675 2.6044 C 0 0 0 0 0 0 -0.2955 -0.1643 3.1524 C 0 0 0 0 0 0 0.4698 -0.7835 4.1598 C 0 0 0 0 0 0 1.6523 -0.1741 4.6217 C 0 0 0 0 0 0 2.0696 1.0553 4.0762 C 0 0 0 0 0 0 1.3051 1.6754 3.0687 C 0 0 0 0 0 0 -3.7031 3.4007 -6.2249 C 0 0 0 0 0 0 -6.0615 3.1928 -7.8982 H 0 0 0 0 0 0 -6.0686 3.6486 -9.5851 H 0 0 0 0 0 0 -5.1845 2.2262 -9.0862 H 0 0 0 0 0 0 -3.6822 4.1853 -9.5589 H 0 0 0 0 0 0 -5.1837 6.0159 -9.0405 H 0 0 0 0 0 0 -5.1751 5.6418 -7.3317 H 0 0 0 0 0 0 -3.7056 6.2181 -8.1223 H 0 0 0 0 0 0 -3.1798 1.4954 -8.0623 H 0 0 0 0 0 0 -2.2110 2.4541 -9.1606 H 0 0 0 0 0 0 -0.8541 1.0635 -7.5391 H 0 0 0 0 0 0 -0.4462 2.7563 -7.5233 H 0 0 0 0 0 0 0.0588 0.8681 -2.2999 H 0 0 0 0 0 0 -0.3225 0.2002 0.0346 H 0 0 0 0 0 0 0.8111 1.5365 -0.0221 H 0 0 0 0 0 0 -0.6158 2.8137 1.6129 H 0 0 0 0 0 0 -1.7531 1.4926 1.6617 H 0 0 0 0 0 0 -1.2023 -0.6384 2.8055 H 0 0 0 0 0 0 0.1488 -1.7253 4.5810 H 0 0 0 0 0 0 2.2378 -0.6482 5.3965 H 0 0 0 0 0 0 2.9755 1.5237 4.4332 H 0 0 0 0 0 0 1.6320 2.6194 2.6573 H 0 0 0 0 0 0 -4.5934 2.7713 -6.2077 H 0 0 0 0 0 0 -3.9892 4.3656 -5.8046 H 0 0 0 0 0 0 -3.2034 3.5682 -7.6216 N 0 3 2 0 0 0 -2.4785 4.2692 -7.5496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 48 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04086977 > 48_R_2_24_4_49 > 42.4927 > 0.000102165 > 1 > 48_R_2_24_4_49 > 48_R_2_24_4_49 > ZINC04086977-3421 $$$$ ZINC04086981 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.7004 7.8347 -9.9868 C 0 0 0 0 0 0 1.5365 6.5812 -9.6591 C 0 0 0 0 0 0 3.0255 6.8764 -9.9638 C 0 0 0 0 0 0 1.0643 5.4158 -10.5515 C 0 0 0 0 0 0 1.2908 6.1987 -8.1790 C 0 0 0 0 0 0 0.1480 5.9400 -7.8095 O 0 0 0 0 0 0 2.3607 6.1691 -7.3639 N 0 0 0 0 0 0 2.4352 5.8712 -6.0351 C 0 0 0 0 0 0 3.5856 5.8549 -5.2735 C 0 0 0 0 0 0 3.3716 5.5085 -3.8952 C 0 0 0 0 0 0 2.0558 5.2532 -3.6209 C 0 0 0 0 0 0 1.0582 5.4433 -5.0280 S 0 0 0 0 0 0 1.4891 4.8779 -2.2894 C 0 0 0 0 0 0 3.7393 5.4246 -1.4041 C 0 0 0 0 0 0 4.3987 5.3805 -2.8010 C 0 0 0 0 0 0 2.0729 4.3250 0.0645 C 0 0 0 0 0 0 1.1161 3.1521 0.1517 C 0 0 0 0 0 0 1.6179 1.8325 0.1902 C 0 0 0 0 0 0 0.7294 0.7416 0.2460 C 0 0 0 0 0 0 -0.6603 0.9640 0.2666 C 0 0 0 0 0 0 -1.1639 2.2779 0.2377 C 0 0 0 0 0 0 -0.2789 3.3715 0.1827 C 0 0 0 0 0 0 4.9110 6.1357 -5.7195 C 0 0 0 0 0 0 5.9924 6.3587 -6.0580 N 0 0 0 0 0 0 0.9917 8.6843 -9.3679 H 0 0 0 0 0 0 0.8187 8.1322 -11.0291 H 0 0 0 0 0 0 -0.3646 7.6624 -9.8204 H 0 0 0 0 0 0 3.6616 6.0098 -9.7770 H 0 0 0 0 0 0 3.1591 7.1417 -11.0135 H 0 0 0 0 0 0 3.4050 7.7154 -9.3786 H 0 0 0 0 0 0 0.0067 5.1940 -10.3969 H 0 0 0 0 0 0 1.1928 5.6459 -11.6096 H 0 0 0 0 0 0 1.6209 4.5010 -10.3446 H 0 0 0 0 0 0 3.2229 6.4063 -7.8318 H 0 0 0 0 0 0 0.7923 4.0466 -2.4125 H 0 0 0 0 0 0 0.9109 5.7180 -1.9003 H 0 0 0 0 0 0 3.4099 6.4421 -1.1829 H 0 0 0 0 0 0 4.4845 5.1671 -0.6494 H 0 0 0 0 0 0 5.1427 6.1769 -2.8688 H 0 0 0 0 0 0 4.9503 4.4467 -2.9234 H 0 0 0 0 0 0 1.5926 5.2363 0.4266 H 0 0 0 0 0 0 2.9080 4.1271 0.7394 H 0 0 0 0 0 0 2.6809 1.6355 0.1878 H 0 0 0 0 0 0 1.1092 -0.2708 0.2808 H 0 0 0 0 0 0 -1.3416 0.1252 0.3145 H 0 0 0 0 0 0 -2.2328 2.4423 0.2647 H 0 0 0 0 0 0 -0.6893 4.3719 0.1700 H 0 0 0 0 0 0 2.5650 4.5088 -1.3240 N 0 3 1 0 0 0 2.8873 3.5975 -1.6185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 48 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 3 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04086981 > 48_S_13_16_14_49 > 31.9053 > 9.47399e-05 > 1 > 48_S_13_16_14_49 > 48_S_13_16_14_49 > ZINC04086981-3422 $$$$ ZINC04087002 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 8.2777 -2.5986 1.1729 C 0 0 0 0 0 0 7.9856 -2.0885 -0.2532 C 0 0 0 0 0 0 7.8017 -3.2564 -1.2388 C 0 0 0 0 0 0 7.1516 0.2072 0.2994 C 0 0 0 0 0 0 6.1287 1.2782 -0.1427 C 0 0 0 0 0 0 4.7145 0.7688 -0.0302 C 0 0 0 0 0 0 4.4827 -0.5768 0.0631 C 0 0 0 0 0 0 2.7867 -0.9308 0.1624 S 0 0 0 0 0 0 2.3518 0.7700 0.0504 C 0 0 0 0 0 0 3.4978 1.5339 -0.0364 C 0 0 0 0 0 0 3.5753 2.9544 -0.1399 C 0 0 0 0 0 0 3.6640 4.1028 -0.2224 N 0 0 0 0 0 0 1.0717 1.2415 0.0667 N 0 0 0 0 0 0 -0.0820 0.5598 -0.0581 C 0 0 0 0 0 0 -0.1479 -0.6520 -0.2516 O 0 0 0 0 0 0 -1.3572 1.4010 0.0319 C 0 0 0 0 0 0 -2.6483 0.5710 -0.0312 C 0 0 0 0 0 0 -3.7487 1.4632 0.0825 O 0 0 0 0 0 0 -5.0215 0.9362 0.0510 C 0 0 0 0 0 0 -5.3123 -0.4445 -0.0900 C 0 0 0 0 0 0 -6.6478 -0.8929 -0.1118 C 0 0 0 0 0 0 -7.7057 0.0278 0.0064 C 0 0 0 0 0 0 -7.4260 1.3996 0.1466 C 0 0 0 0 0 0 -6.0909 1.8470 0.1683 C 0 0 0 0 0 0 5.5245 -1.6484 0.1069 C 0 0 0 0 0 0 7.4736 -3.2188 1.5702 H 0 0 0 0 0 0 9.1765 -3.2180 1.1785 H 0 0 0 0 0 0 8.4581 -1.7867 1.8780 H 0 0 0 0 0 0 8.8768 -1.5545 -0.5896 H 0 0 0 0 0 0 7.6154 -2.9074 -2.2555 H 0 0 0 0 0 0 8.7024 -3.8720 -1.2773 H 0 0 0 0 0 0 6.9838 -3.9196 -0.9543 H 0 0 0 0 0 0 7.1261 0.1064 1.3861 H 0 0 0 0 0 0 8.1569 0.5442 0.0409 H 0 0 0 0 0 0 6.2695 2.1760 0.4628 H 0 0 0 0 0 0 6.3286 1.5801 -1.1723 H 0 0 0 0 0 0 0.9591 2.2402 0.1650 H 0 0 0 0 0 0 -1.3415 1.9651 0.9648 H 0 0 0 0 0 0 -1.3574 2.1272 -0.7812 H 0 0 0 0 0 0 -2.6997 0.0292 -0.9776 H 0 0 0 0 0 0 -2.6673 -0.1555 0.7834 H 0 0 0 0 0 0 -4.5301 -1.1819 -0.1837 H 0 0 0 0 0 0 -6.8612 -1.9465 -0.2198 H 0 0 0 0 0 0 -8.7298 -0.3173 -0.0106 H 0 0 0 0 0 0 -8.2349 2.1101 0.2375 H 0 0 0 0 0 0 -5.8830 2.9014 0.2761 H 0 0 0 0 0 0 5.5769 -2.0383 1.1239 H 0 0 0 0 0 0 5.2205 -2.4766 -0.5346 H 0 0 0 0 0 0 6.8519 -1.1169 -0.3225 N 0 3 2 0 0 0 6.7388 -0.9164 -1.3069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04087002 > 49_R_2_25_4_50 > 47.2213 > 7.39773e-05 > 1 > 49_R_2_25_4_50 > 49_R_2_25_4_50 > ZINC04087002-3423 $$$$ ZINC04088211 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -0.2892 0.9260 0.3054 C 0 0 0 0 0 0 0.7166 1.9099 0.3421 C 0 0 0 0 0 0 2.0710 1.5382 0.2418 C 0 0 0 0 0 0 2.4229 0.1778 0.0994 C 0 0 0 0 0 0 1.4112 -0.8075 0.0732 C 0 0 0 0 0 0 0.0580 -0.4318 0.1742 C 0 0 0 0 0 0 3.8783 -0.2284 -0.0307 C 0 0 0 0 0 0 4.1926 0.5899 -2.3493 C 0 0 0 0 0 0 4.3048 0.1434 -3.8157 C 0 0 0 0 0 0 5.3950 -0.7907 -4.0538 N 0 0 0 0 0 0 6.0178 -1.1620 -5.2557 C 0 0 0 0 0 0 5.8437 -0.7259 -6.5804 C 0 0 0 0 0 0 6.6262 -1.2939 -7.6061 C 0 0 0 0 0 0 7.5761 -2.2963 -7.3076 C 0 0 0 0 0 0 7.7468 -2.7380 -5.9753 C 0 0 0 0 0 0 6.9808 -2.1905 -4.9250 C 0 0 0 0 0 0 6.8603 -2.3751 -3.5124 C 0 0 0 0 0 0 5.8882 -1.5032 -3.0321 C 0 0 0 0 0 0 5.4747 -1.3539 -1.5748 C 0 0 2 0 0 0 6.2754 -0.7670 -1.1193 H 0 0 0 0 0 0 5.4420 -2.7357 -0.8696 C 0 0 0 0 0 0 6.3772 -3.8031 -1.4868 C 0 0 0 0 0 0 7.4541 -3.2314 -2.4288 C 0 0 0 0 0 0 8.3957 -2.8896 -8.3938 C 0 0 0 0 0 0 9.2365 -3.7667 -8.2055 O 0 0 0 0 0 0 -1.3288 1.2127 0.3891 H 0 0 0 0 0 0 0.4439 2.9505 0.4552 H 0 0 0 0 0 0 2.8269 2.3104 0.2814 H 0 0 0 0 0 0 1.6526 -1.8579 -0.0126 H 0 0 0 0 0 0 -0.7198 -1.1835 0.1602 H 0 0 0 0 0 0 4.5333 0.5686 0.3266 H 0 0 0 0 0 0 4.0322 -1.0734 0.6407 H 0 0 0 0 0 0 3.2733 1.1659 -2.2374 H 0 0 0 0 0 0 5.0150 1.2632 -2.0992 H 0 0 0 0 0 0 4.4474 1.0123 -4.4611 H 0 0 0 0 0 0 3.3797 -0.3344 -4.1433 H 0 0 0 0 0 0 5.1200 0.0389 -6.8187 H 0 0 0 0 0 0 6.4946 -0.9572 -8.6265 H 0 0 0 0 0 0 8.4739 -3.5088 -5.7572 H 0 0 0 0 0 0 5.6850 -2.6158 0.1873 H 0 0 0 0 0 0 4.4317 -3.1470 -0.8978 H 0 0 0 0 0 0 5.7724 -4.5067 -2.0623 H 0 0 0 0 0 0 6.8445 -4.3979 -0.7001 H 0 0 0 0 0 0 8.0132 -4.0552 -2.8764 H 0 0 0 0 0 0 8.1868 -2.6597 -1.8569 H 0 0 0 0 0 0 8.1960 -2.4861 -9.3867 H 0 0 0 0 0 0 4.2091 -0.5836 -1.4358 N 0 3 1 0 0 0 3.4743 -1.1959 -1.7591 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 47 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04088211 > 19_S_47_18_21_20 > 47_S_19_8_7_48 > 57.6741 > 8.14303e-05 > 1 > 19_S_47_18_21_20 > 47_S_19_8_7_48 > 19_S_47_18_21_20 > 47_S_19_8_7_48 > ZINC04088211-3424 $$$$ ZINC04091491 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.1111 1.2627 2.2601 C 0 0 0 0 0 0 -2.1867 2.0043 0.9633 C 0 0 0 0 0 0 -3.2005 2.7495 0.4310 C 0 0 0 0 0 0 -2.7485 3.2393 -0.8226 C 0 0 0 0 0 0 -1.4722 2.7899 -1.0493 C 0 0 0 0 0 0 -1.1259 2.0262 0.0634 N 0 0 0 0 0 0 0.1077 1.3718 0.2627 C 0 0 0 0 0 0 1.2030 2.0839 0.7911 C 0 0 0 0 0 0 2.4352 1.4302 0.9901 C 0 0 0 0 0 0 2.5704 0.0667 0.6606 C 0 0 0 0 0 0 1.4744 -0.6443 0.1321 C 0 0 0 0 0 0 0.2417 0.0083 -0.0674 C 0 0 0 0 0 0 -0.5322 3.0005 -2.2021 C 0 0 0 0 0 0 -3.5725 4.0925 -1.6900 C 0 0 0 0 0 0 -3.1534 4.5392 -2.8209 N 0 0 0 0 0 0 -3.9926 5.3170 -3.5406 N 0 0 0 0 0 0 -3.6558 5.8376 -4.7289 C 0 0 0 0 0 0 -2.5618 5.6784 -5.2718 O 0 0 0 0 0 0 -4.6834 6.6889 -5.4638 C 0 0 0 0 0 0 -4.5503 5.9282 -7.8526 C 0 0 0 0 0 0 -4.3613 6.6396 -9.1902 C 0 0 0 0 0 0 -4.7778 8.0778 -8.8836 C 0 0 0 0 0 0 -4.4334 8.2827 -7.4004 C 0 0 0 0 0 0 -1.2723 1.6135 2.8621 H 0 0 0 0 0 0 -3.0211 1.4007 2.8440 H 0 0 0 0 0 0 -1.9818 0.1935 2.0909 H 0 0 0 0 0 0 -4.1590 2.9224 0.8987 H 0 0 0 0 0 0 1.0940 3.1285 1.0440 H 0 0 0 0 0 0 3.2757 1.9738 1.3970 H 0 0 0 0 0 0 3.5156 -0.4348 0.8148 H 0 0 0 0 0 0 1.5790 -1.6901 -0.1189 H 0 0 0 0 0 0 -0.6014 -0.5328 -0.4714 H 0 0 0 0 0 0 -1.0125 2.7324 -3.1429 H 0 0 0 0 0 0 -0.2350 4.0471 -2.2662 H 0 0 0 0 0 0 0.3755 2.4033 -2.1234 H 0 0 0 0 0 0 -4.5738 4.3410 -1.3347 H 0 0 0 0 0 0 -4.8955 5.4806 -3.1179 H 0 0 0 0 0 0 -5.6648 6.2125 -5.4696 H 0 0 0 0 0 0 -4.7730 7.6278 -4.9152 H 0 0 0 0 0 0 -3.9450 5.0232 -7.7711 H 0 0 0 0 0 0 -5.5980 5.6436 -7.7377 H 0 0 0 0 0 0 -4.9448 6.1909 -9.9963 H 0 0 0 0 0 0 -3.3110 6.6089 -9.4871 H 0 0 0 0 0 0 -5.8539 8.1876 -9.0316 H 0 0 0 0 0 0 -4.2864 8.8032 -9.5348 H 0 0 0 0 0 0 -5.2516 8.7956 -6.8914 H 0 0 0 0 0 0 -3.5375 8.8952 -7.2837 H 0 0 0 0 0 0 -4.1777 6.9360 -6.8358 N 0 3 0 0 0 0 -3.1714 6.8305 -6.7124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04091491 > 34.8919 > 7.33315e-05 > 1 > ZINC04091491-3425 $$$$ ZINC04093283 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.1118 6.1517 -3.2940 C 0 0 0 0 0 0 -1.7668 5.5444 -2.0578 O 0 0 0 0 0 0 -2.7352 5.1318 -1.2401 C 0 0 0 0 0 0 -3.9446 5.1415 -1.4712 O 0 0 0 0 0 0 -2.2090 4.5362 0.0574 C 0 0 0 0 0 0 -2.2897 3.0638 0.0587 N 0 0 0 0 0 0 -1.1673 2.1894 0.1728 C 0 0 0 0 0 0 0.2047 2.4803 0.2633 C 0 0 0 0 0 0 1.0883 1.3786 0.3498 C 0 0 0 0 0 0 0.5994 0.0459 0.3381 C 0 0 0 0 0 0 -0.7872 -0.2210 0.2420 C 0 0 0 0 0 0 -1.6458 0.8901 0.1661 C 0 0 0 0 0 0 -3.0736 0.9445 0.0479 N 0 0 0 0 0 0 -3.3832 2.2653 -0.0511 C 0 0 0 0 0 0 -3.9623 -0.2373 -0.0066 C 0 0 0 0 0 0 -4.2502 -0.8244 1.3992 C 0 0 0 0 0 0 -6.4430 -1.9411 0.9496 C 0 0 0 0 0 0 -7.1509 -3.3027 0.8331 C 0 0 0 0 0 0 -7.0713 -4.0837 2.1508 C 0 0 0 0 0 0 -5.6118 -4.2066 2.6060 C 0 0 0 0 0 0 -4.9372 -2.8259 2.6853 C 0 0 0 0 0 0 -2.6785 5.4645 -3.9237 H 0 0 0 0 0 0 -2.7109 7.0493 -3.1337 H 0 0 0 0 0 0 -1.2089 6.4397 -3.8329 H 0 0 0 0 0 0 -2.7995 4.9279 0.8859 H 0 0 0 0 0 0 -1.1841 4.8708 0.2164 H 0 0 0 0 0 0 0.5861 3.4920 0.2624 H 0 0 0 0 0 0 2.1548 1.5540 0.4187 H 0 0 0 0 0 0 1.3042 -0.7741 0.3962 H 0 0 0 0 0 0 -1.1456 -1.2393 0.2196 H 0 0 0 0 0 0 -4.7385 3.7206 -0.4956 H 0 0 0 0 0 0 -4.8837 0.0488 -0.5128 H 0 0 0 0 0 0 -3.4865 -0.9881 -0.6396 H 0 0 0 0 0 0 -3.2951 -0.9995 1.8986 H 0 0 0 0 0 0 -4.7776 -0.0909 2.0128 H 0 0 0 0 0 0 -6.9788 -1.3080 1.6604 H 0 0 0 0 0 0 -6.4981 -1.4415 -0.0178 H 0 0 0 0 0 0 -6.7097 -3.8931 0.0278 H 0 0 0 0 0 0 -8.1977 -3.1576 0.5576 H 0 0 0 0 0 0 -7.5138 -5.0749 2.0302 H 0 0 0 0 0 0 -7.6616 -3.5815 2.9200 H 0 0 0 0 0 0 -5.0649 -4.8585 1.9222 H 0 0 0 0 0 0 -5.5727 -4.6975 3.5809 H 0 0 0 0 0 0 -3.8934 -2.9629 2.9744 H 0 0 0 0 0 0 -5.4034 -2.2313 3.4740 H 0 0 0 0 0 0 -4.6306 2.7323 -0.2370 N 0 3 0 0 0 0 -5.4515 2.1608 -0.3614 H 0 0 0 0 0 0 -5.0244 -2.1029 1.3831 N 0 3 0 0 0 0 -4.5899 -2.7238 0.7126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 46 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 48 1 0 0 0 31 46 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC04093283 > 120.204 > 6.44185e-05 > 1 > ZINC04093283-3426 $$$$ ZINC04093415 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.4830 2.4756 -0.2606 C 0 0 0 0 0 0 -6.8943 0.6776 0.2444 C 0 0 0 0 0 0 -6.2481 2.5286 -1.2786 C 0 0 0 0 0 0 -4.7161 2.5547 -1.0200 C 0 0 0 0 0 0 -3.9448 2.9772 -2.1871 N 0 0 0 0 0 0 -3.9864 2.2501 -3.3102 C 0 0 0 0 0 0 -3.2464 1.0591 -3.5529 C 0 0 0 0 0 0 -3.4855 0.2238 -4.6743 C 0 0 0 0 0 0 -4.5364 0.5428 -5.5624 C 0 0 0 0 0 0 -5.2575 1.7437 -5.3384 C 0 0 0 0 0 0 -4.9488 2.6108 -4.2486 N 0 0 0 0 0 0 -5.7278 3.7435 -4.3450 C 0 0 0 0 0 0 -5.8177 4.9733 -3.6503 C 0 0 0 0 0 0 -6.7834 5.9211 -4.0386 C 0 0 0 0 0 0 -7.6478 5.6497 -5.1162 C 0 0 0 0 0 0 -7.5381 4.4349 -5.8198 C 0 0 0 0 0 0 -6.5712 3.4760 -5.4513 C 0 0 0 0 0 0 -6.2911 2.2489 -6.0202 N 0 0 0 0 0 0 -4.8901 -0.3270 -6.6864 C 0 0 0 0 0 0 -5.1604 -1.0273 -7.5677 N 0 0 0 0 0 0 -2.6505 -1.0422 -4.9170 C 0 0 0 0 0 0 -1.3613 -1.1240 -4.0962 C 0 0 0 0 0 0 -1.6170 -0.7288 -2.6471 C 0 0 0 0 0 0 -2.1185 0.7169 -2.5719 C 0 0 0 0 0 0 -8.9296 1.9580 -1.1121 H 0 0 0 0 0 0 -9.0582 2.2161 0.6299 H 0 0 0 0 0 0 -8.6043 3.5485 -0.4213 H 0 0 0 0 0 0 -5.8611 0.4296 0.4884 H 0 0 0 0 0 0 -7.4966 0.4182 1.1169 H 0 0 0 0 0 0 -7.2107 0.0357 -0.5802 H 0 0 0 0 0 0 -6.5663 3.5321 -1.5606 H 0 0 0 0 0 0 -6.5004 1.8804 -2.1211 H 0 0 0 0 0 0 -4.3652 1.5698 -0.7135 H 0 0 0 0 0 0 -4.4838 3.2367 -0.2006 H 0 0 0 0 0 0 -4.2224 3.8903 -2.5185 H 0 0 0 0 0 0 -5.1569 5.2354 -2.8400 H 0 0 0 0 0 0 -6.8535 6.8695 -3.5246 H 0 0 0 0 0 0 -8.3818 6.3813 -5.4227 H 0 0 0 0 0 0 -8.1844 4.2355 -6.6619 H 0 0 0 0 0 0 -3.2758 -1.9076 -4.6904 H 0 0 0 0 0 0 -2.3835 -1.1245 -5.9725 H 0 0 0 0 0 0 -0.9412 -2.1292 -4.1575 H 0 0 0 0 0 0 -0.6133 -0.4542 -4.5241 H 0 0 0 0 0 0 -0.7080 -0.8436 -2.0544 H 0 0 0 0 0 0 -2.3559 -1.4052 -2.2151 H 0 0 0 0 0 0 -1.2911 1.3943 -2.7895 H 0 0 0 0 0 0 -2.4117 0.9266 -1.5450 H 0 0 0 0 0 0 -7.0521 2.1134 -0.0995 N 0 3 0 0 0 0 -6.7180 2.6505 0.6900 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 48 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 3 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04093415 > 54.0299 > 9.23196e-05 > 1 > ZINC04093415-3427 $$$$ ZINC04093415 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.6605 2.5128 2.0908 C 0 0 0 0 0 0 -8.2911 2.1883 0.2882 C 0 0 0 0 0 0 -5.9171 2.7023 -0.2542 C 0 0 0 0 0 0 -5.8142 1.9775 -1.6172 C 0 0 0 0 0 0 -4.8056 2.5771 -2.4863 N 0 0 0 0 0 0 -4.4505 1.9904 -3.6480 C 0 0 0 0 0 0 -3.3534 1.0870 -3.6704 C 0 0 0 0 0 0 -3.0139 0.4545 -4.8992 C 0 0 0 0 0 0 -3.8017 0.7350 -6.0456 C 0 0 0 0 0 0 -4.8708 1.6694 -5.9331 C 0 0 0 0 0 0 -5.1989 2.2938 -4.8039 N 0 0 0 0 0 0 -6.2428 3.1643 -5.0834 C 0 0 0 0 0 0 -6.9026 4.0813 -4.2624 C 0 0 0 0 0 0 -7.9376 4.8411 -4.8505 C 0 0 0 0 0 0 -8.2891 4.6811 -6.2071 C 0 0 0 0 0 0 -7.6111 3.7622 -7.0346 C 0 0 0 0 0 0 -6.5902 3.0304 -6.4342 C 0 0 0 0 0 0 -3.5426 0.0974 -7.3323 C 0 0 0 0 0 0 -3.3511 -0.3988 -8.3554 N 0 0 0 0 0 0 -1.8370 -0.5267 -4.9865 C 0 0 0 0 0 0 -0.8776 -0.4642 -3.7942 C 0 0 0 0 0 0 -1.6462 -0.4252 -2.4764 C 0 0 0 0 0 0 -2.5353 0.8207 -2.4019 C 0 0 0 0 0 0 -6.8567 3.5818 2.1944 H 0 0 0 0 0 0 -7.3216 1.9835 2.7798 H 0 0 0 0 0 0 -5.6373 2.3252 2.4215 H 0 0 0 0 0 0 -8.4788 1.7379 -0.6868 H 0 0 0 0 0 0 -8.9465 1.6837 1.0009 H 0 0 0 0 0 0 -8.5957 3.2357 0.2425 H 0 0 0 0 0 0 -4.9255 2.7114 0.2030 H 0 0 0 0 0 0 -6.1954 3.7486 -0.3986 H 0 0 0 0 0 0 -6.7707 1.9989 -2.1410 H 0 0 0 0 0 0 -5.5676 0.9246 -1.4662 H 0 0 0 0 0 0 -3.9678 2.8374 -1.9758 H 0 0 0 0 0 0 -6.6317 4.2365 -3.2300 H 0 0 0 0 0 0 -8.4686 5.5724 -4.2547 H 0 0 0 0 0 0 -9.0852 5.2850 -6.6250 H 0 0 0 0 0 0 -7.8745 3.6544 -8.0784 H 0 0 0 0 0 0 -2.2431 -1.5368 -5.0659 H 0 0 0 0 0 0 -1.2578 -0.3556 -5.8959 H 0 0 0 0 0 0 -0.1954 -1.3158 -3.8184 H 0 0 0 0 0 0 -0.2529 0.4274 -3.8715 H 0 0 0 0 0 0 -0.9557 -0.4476 -1.6317 H 0 0 0 0 0 0 -2.2586 -1.3248 -2.3956 H 0 0 0 0 0 0 -1.9072 1.6951 -2.2246 H 0 0 0 0 0 0 -3.1870 0.7212 -1.5349 H 0 0 0 0 0 0 -6.8684 2.0563 0.6931 N 0 3 0 0 0 0 -6.6567 1.0665 0.6987 H 0 0 0 0 0 0 -5.6936 2.0692 -6.9219 N 0 3 0 0 0 0 -5.6432 1.7344 -7.8786 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 47 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 49 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 49 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC04093415 > 132.134 > 0.000113151 > 1 > ZINC04093415-3428 $$$$ ZINC04107656 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.1323 -4.9846 1.0823 C 0 0 0 0 0 0 1.3474 -4.2739 1.0469 C 0 0 0 0 0 0 1.3480 -2.8711 1.1743 C 0 0 0 0 0 0 0.1315 -2.1752 1.3393 C 0 0 0 0 0 0 -1.0843 -2.8902 1.3737 C 0 0 0 0 0 0 -1.0830 -4.2926 1.2457 C 0 0 0 0 0 0 0.1273 -0.6668 1.4697 C 0 0 0 0 0 0 -0.0844 0.0110 0.1057 C 0 0 0 0 0 0 -0.0695 1.4744 0.2124 N 0 0 0 0 0 0 -1.1512 2.2157 0.4751 C 0 0 0 0 0 0 -2.2908 1.8074 0.6437 O 0 0 0 0 0 0 -0.8178 3.7026 0.4592 C 0 0 0 0 0 0 0.6843 3.7210 0.1218 C 0 0 1 0 0 0 1.2288 4.1138 0.9829 H 0 0 0 0 0 0 1.0075 2.2324 0.0003 C 0 0 0 0 0 0 2.1118 1.8590 -0.3813 O 0 0 0 0 0 0 0.5788 3.9298 -2.4182 C 0 0 0 0 0 0 0.9068 4.8570 -3.6104 C 0 0 0 0 0 0 2.3213 5.2438 -3.6521 N 0 0 0 0 0 0 2.8188 5.7813 -2.3803 C 0 0 0 0 0 0 2.4907 4.8691 -1.1759 C 0 0 0 0 0 0 3.0332 5.3160 -4.8117 C 0 0 0 0 0 0 2.8591 4.4095 -5.8865 C 0 0 0 0 0 0 3.6360 4.5477 -7.0580 C 0 0 0 0 0 0 4.5743 5.5927 -7.1416 C 0 0 0 0 0 0 4.7170 6.4733 -6.0554 C 0 0 0 0 0 0 0.1323 -6.0615 0.9892 H 0 0 0 0 0 0 2.2787 -4.8087 0.9267 H 0 0 0 0 0 0 2.2875 -2.3386 1.1490 H 0 0 0 0 0 0 -2.0235 -2.3707 1.5016 H 0 0 0 0 0 0 -2.0143 -4.8404 1.2773 H 0 0 0 0 0 0 1.0697 -0.3492 1.9183 H 0 0 0 0 0 0 -0.6608 -0.3800 2.1684 H 0 0 0 0 0 0 -1.0334 -0.3222 -0.3207 H 0 0 0 0 0 0 0.6847 -0.3290 -0.5908 H 0 0 0 0 0 0 -1.0210 4.1230 1.4459 H 0 0 0 0 0 0 -1.4505 4.2148 -0.2655 H 0 0 0 0 0 0 1.0515 2.9634 -2.6059 H 0 0 0 0 0 0 -0.4969 3.7461 -2.3910 H 0 0 0 0 0 0 0.3098 5.7690 -3.5480 H 0 0 0 0 0 0 0.5960 4.3756 -4.5381 H 0 0 0 0 0 0 2.3955 6.7765 -2.2322 H 0 0 0 0 0 0 3.9020 5.9136 -2.4218 H 0 0 0 0 0 0 2.7880 5.3716 -0.2531 H 0 0 0 0 0 0 3.1093 3.9728 -1.2449 H 0 0 0 0 0 0 2.1609 3.5860 -5.8453 H 0 0 0 0 0 0 3.5192 3.8594 -7.8854 H 0 0 0 0 0 0 5.1802 5.7178 -8.0333 H 0 0 0 0 0 0 5.4157 7.3044 -6.0506 H 0 0 0 0 0 0 1.0453 4.5001 -1.1151 N 0 3 0 0 0 0 0.5572 5.3781 -0.9973 H 0 0 0 0 0 0 3.9532 6.3013 -4.9490 N 0 3 0 0 0 0 4.0927 6.9856 -4.2033 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 50 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 52 2 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC04107656 > 13_S_50_15_12_14 > 98.7058 > 9.96515e-05 > 1 > 13_S_50_15_12_14 > 13_S_50_15_12_14 > ZINC04107656-3429 $$$$ ZINC04114696 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.3778 6.3377 3.7803 C 0 0 0 0 0 0 0.0400 6.8039 3.7464 C 0 0 0 0 0 0 1.0162 6.6710 2.7802 C 0 0 0 0 0 0 2.1954 7.2783 3.2158 N 0 0 0 0 0 0 1.9006 7.7534 4.4184 C 0 0 0 0 0 0 0.6404 7.5045 4.7816 N 0 0 0 0 0 0 0.2179 7.7798 5.6562 H 0 0 0 0 0 0 0.9436 6.0042 1.4401 C 0 0 0 0 0 0 0.9645 4.2012 1.6536 S 0 0 0 0 0 0 1.0769 3.6902 -0.0800 C 0 0 0 0 0 0 1.1922 2.1789 -0.1466 C 0 0 0 0 0 0 0.0854 1.3912 -0.5192 C 0 0 0 0 0 0 0.1971 -0.0120 -0.5548 C 0 0 0 0 0 0 1.4078 -0.6494 -0.2143 C 0 0 0 0 0 0 2.5192 0.1487 0.1585 C 0 0 0 0 0 0 2.4076 1.5517 0.1908 C 0 0 0 0 0 0 1.4237 -2.0264 -0.2681 O 0 0 0 0 0 0 2.5949 -2.6992 0.1706 C 0 0 0 0 0 0 2.2915 -4.2012 0.0573 C 0 0 0 0 0 0 2.7209 -4.5516 -2.3676 C 0 0 0 0 0 0 0.9351 -5.8086 -1.2377 C 0 0 0 0 0 0 -1.4588 5.3204 3.3960 H 0 0 0 0 0 0 -1.7746 6.3413 4.7957 H 0 0 0 0 0 0 -2.0104 6.9800 3.1673 H 0 0 0 0 0 0 2.6080 8.2875 5.0368 H 0 0 0 0 0 0 1.7890 6.3033 0.8199 H 0 0 0 0 0 0 0.0367 6.2978 0.9116 H 0 0 0 0 0 0 1.9526 4.1472 -0.5426 H 0 0 0 0 0 0 0.1986 4.0379 -0.6250 H 0 0 0 0 0 0 -0.8562 1.8605 -0.7672 H 0 0 0 0 0 0 -0.6650 -0.5994 -0.8345 H 0 0 0 0 0 0 3.4716 -0.2758 0.4357 H 0 0 0 0 0 0 3.2540 2.1531 0.4934 H 0 0 0 0 0 0 3.4510 -2.4280 -0.4489 H 0 0 0 0 0 0 2.8311 -2.4415 1.2049 H 0 0 0 0 0 0 3.1818 -4.7956 0.2702 H 0 0 0 0 0 0 1.5655 -4.4460 0.8351 H 0 0 0 0 0 0 3.4922 -5.3055 -2.1999 H 0 0 0 0 0 0 2.2460 -4.7671 -3.3264 H 0 0 0 0 0 0 3.2101 -3.5820 -2.4666 H 0 0 0 0 0 0 0.1344 -5.7524 -0.4982 H 0 0 0 0 0 0 0.4680 -6.0055 -2.2043 H 0 0 0 0 0 0 1.5666 -6.6630 -0.9876 H 0 0 0 0 0 0 1.7203 -4.5510 -1.2715 N 0 3 0 0 0 0 1.0611 -3.8063 -1.4756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 44 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 44 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04114696 > 36.6982 > 6.27222e-05 > 1 > ZINC04114696-3430 $$$$ ZINC04114696 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.0809 8.8292 2.6388 C 0 0 0 0 0 0 0.3711 7.6849 3.4889 C 0 0 0 0 0 0 0.5352 6.3589 3.1467 C 0 0 0 0 0 0 0.9691 5.7383 4.3091 N 0 0 0 0 0 0 1.0484 6.6684 5.2622 C 0 0 0 0 0 0 0.6992 7.8731 4.8319 N 0 0 0 0 0 0 1.1884 4.7571 4.4052 H 0 0 0 0 0 0 0.3173 5.6527 1.8447 C 0 0 0 0 0 0 0.8308 3.9092 1.9509 S 0 0 0 0 0 0 0.4553 3.3726 0.2616 C 0 0 0 0 0 0 0.8203 1.9076 0.1135 C 0 0 0 0 0 0 -0.1536 0.9089 0.3092 C 0 0 0 0 0 0 0.1947 -0.4503 0.1939 C 0 0 0 0 0 0 1.5163 -0.8340 -0.1120 C 0 0 0 0 0 0 2.4931 0.1755 -0.3077 C 0 0 0 0 0 0 2.1438 1.5351 -0.1936 C 0 0 0 0 0 0 1.7670 -2.1865 -0.1980 O 0 0 0 0 0 0 3.1035 -2.6077 -0.4276 C 0 0 0 0 0 0 3.0762 -4.1441 -0.4105 C 0 0 0 0 0 0 2.2920 -4.5937 -2.7279 C 0 0 0 0 0 0 1.5915 -6.0607 -0.8835 C 0 0 0 0 0 0 -1.0627 8.6355 2.2076 H 0 0 0 0 0 0 -0.1534 9.7498 3.2188 H 0 0 0 0 0 0 0.6162 9.0108 1.8213 H 0 0 0 0 0 0 1.3633 6.4657 6.2759 H 0 0 0 0 0 0 0.8840 6.1482 1.0558 H 0 0 0 0 0 0 -0.7363 5.7034 1.5681 H 0 0 0 0 0 0 1.0191 3.9751 -0.4517 H 0 0 0 0 0 0 -0.6044 3.5249 0.0527 H 0 0 0 0 0 0 -1.1685 1.1833 0.5608 H 0 0 0 0 0 0 -0.5646 -1.2013 0.3558 H 0 0 0 0 0 0 3.5225 -0.0517 -0.5382 H 0 0 0 0 0 0 2.8986 2.2974 -0.3289 H 0 0 0 0 0 0 3.4658 -2.2352 -1.3869 H 0 0 0 0 0 0 3.7711 -2.2370 0.3527 H 0 0 0 0 0 0 4.0479 -4.5541 -0.6914 H 0 0 0 0 0 0 2.8987 -4.4548 0.6210 H 0 0 0 0 0 0 3.1716 -5.1834 -2.9927 H 0 0 0 0 0 0 1.4525 -4.9620 -3.3203 H 0 0 0 0 0 0 2.4695 -3.5627 -3.0356 H 0 0 0 0 0 0 1.2750 -6.0932 0.1605 H 0 0 0 0 0 0 0.7513 -6.4101 -1.4861 H 0 0 0 0 0 0 2.4139 -6.7673 -1.0092 H 0 0 0 0 0 0 1.9958 -4.6891 -1.2769 N 0 3 0 0 0 0 1.1937 -4.0922 -1.1005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 25 1 0 0 0 5 6 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 44 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 44 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04114696 > 28.712 > 5.6302e-05 > 1 > ZINC04114696-3431 $$$$ ZINC04114696 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.2777 8.8695 2.6872 C 0 0 0 0 0 0 0.2321 7.7209 3.4956 C 0 0 0 0 0 0 0.4923 6.4108 3.1576 C 0 0 0 0 0 0 0.9726 6.6812 5.3228 C 0 0 0 0 0 0 0.5390 7.8459 4.8292 N 0 0 0 0 0 0 0.4498 8.7032 5.3686 H 0 0 0 0 0 0 0.3518 5.6790 1.8510 C 0 0 0 0 0 0 0.8764 3.9414 2.0124 S 0 0 0 0 0 0 0.5789 3.3602 0.3163 C 0 0 0 0 0 0 0.9402 1.8898 0.2043 C 0 0 0 0 0 0 -0.0123 0.8989 0.5151 C 0 0 0 0 0 0 0.3174 -0.4648 0.3922 C 0 0 0 0 0 0 1.5987 -0.8645 -0.0395 C 0 0 0 0 0 0 2.5580 0.1363 -0.3396 C 0 0 0 0 0 0 2.2285 1.5011 -0.2160 C 0 0 0 0 0 0 1.8268 -2.2211 -0.1424 O 0 0 0 0 0 0 3.1118 -2.6597 -0.5615 C 0 0 0 0 0 0 3.0850 -4.1975 -0.5418 C 0 0 0 0 0 0 2.0923 -4.6560 -2.7769 C 0 0 0 0 0 0 1.5922 -6.1345 -0.8805 C 0 0 0 0 0 0 -0.4698 8.5647 1.6579 H 0 0 0 0 0 0 -1.2099 9.2504 3.1071 H 0 0 0 0 0 0 0.4522 9.6802 2.6699 H 0 0 0 0 0 0 1.2833 6.4843 6.3380 H 0 0 0 0 0 0 0.9565 6.1760 1.0910 H 0 0 0 0 0 0 -0.6882 5.7198 1.5240 H 0 0 0 0 0 0 1.1724 3.9463 -0.3870 H 0 0 0 0 0 0 -0.4699 3.5045 0.0525 H 0 0 0 0 0 0 -1.0023 1.1796 0.8464 H 0 0 0 0 0 0 -0.4274 -1.2096 0.6335 H 0 0 0 0 0 0 3.5572 -0.1044 -0.6692 H 0 0 0 0 0 0 2.9712 2.2508 -0.4506 H 0 0 0 0 0 0 3.3413 -2.2851 -1.5601 H 0 0 0 0 0 0 3.8847 -2.2964 0.1185 H 0 0 0 0 0 0 4.0271 -4.6045 -0.9138 H 0 0 0 0 0 0 3.0088 -4.5095 0.5017 H 0 0 0 0 0 0 2.9532 -5.2315 -3.1226 H 0 0 0 0 0 0 1.2082 -5.0404 -3.2889 H 0 0 0 0 0 0 2.2226 -3.6232 -3.1011 H 0 0 0 0 0 0 1.3767 -6.1768 0.1885 H 0 0 0 0 0 0 0.7050 -6.4975 -1.4025 H 0 0 0 0 0 0 2.4107 -6.8267 -1.0871 H 0 0 0 0 0 0 1.9339 -4.7544 -1.3042 N 0 3 0 0 0 0 1.1395 -4.1755 -1.0530 H 0 0 0 0 0 0 0.9441 5.8108 4.3084 N 0 3 0 0 0 0 1.2161 4.8317 4.3587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 5 1 0 0 0 2 3 2 0 0 0 3 7 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 45 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 43 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 43 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 2 43 1 45 1 M END > ZINC04114696 > 96.6642 > 9.50018e-05 > 1 > ZINC04114696-3432 $$$$ ZINC04114730 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -1.7859 1.7206 0.7555 C 0 0 0 0 0 0 -0.7492 0.7838 0.5370 C 0 0 0 0 0 0 0.5614 1.1882 0.1934 C 0 0 0 0 0 0 0.7744 2.5618 0.0805 C 0 0 0 0 0 0 -0.2691 3.4874 0.3059 C 0 0 0 0 0 0 -1.5614 3.1108 0.6429 C 0 0 0 0 0 0 0.3035 4.6979 0.1215 N 0 0 0 0 0 0 -0.1046 6.0040 0.1832 C 0 0 0 0 0 0 1.0788 6.6623 -0.1132 C 0 0 0 0 0 0 2.1488 5.7487 -0.3475 N 0 0 0 0 0 0 1.5937 4.5849 -0.1840 C 0 0 0 0 0 0 1.9048 3.2794 -0.2351 N 0 0 0 0 0 0 3.2373 2.7623 -0.4987 C 0 0 0 0 0 0 3.8580 3.3644 -1.7845 C 0 0 0 0 0 0 5.1874 5.2210 -0.7985 C 0 0 0 0 0 0 6.6113 5.7237 -0.5024 C 0 0 0 0 0 0 7.4240 5.8788 -1.7944 C 0 0 0 0 0 0 7.4069 4.5666 -2.5894 C 0 0 0 0 0 0 5.9651 4.0902 -2.8415 C 0 0 0 0 0 0 1.2968 8.1171 -0.1963 C 0 0 0 0 0 0 0.2019 9.0021 -0.2829 C 0 0 0 0 0 0 0.4064 10.3956 -0.3599 C 0 0 0 0 0 0 1.7143 10.9342 -0.3486 C 0 0 0 0 0 0 2.8108 10.0450 -0.2566 C 0 0 0 0 0 0 2.6021 8.6524 -0.1808 C 0 0 0 0 0 0 1.9323 12.3942 -0.4315 N 0 3 0 0 0 0 3.0887 12.8026 -0.4352 O 0 0 0 0 0 0 0.9476 13.1213 -0.4967 O 0 5 0 0 0 0 -2.7734 1.3667 1.0175 H 0 0 0 0 0 0 -0.9661 -0.2718 0.6370 H 0 0 0 0 0 0 1.3413 0.4600 0.0318 H 0 0 0 0 0 0 -2.3397 3.8392 0.8100 H 0 0 0 0 0 0 -1.1138 6.3167 0.4233 H 0 0 0 0 0 0 3.8423 2.9644 0.3857 H 0 0 0 0 0 0 3.1918 1.6769 -0.5876 H 0 0 0 0 0 0 3.9232 2.5610 -2.5201 H 0 0 0 0 0 0 3.2147 4.1151 -2.2482 H 0 0 0 0 0 0 4.6374 5.9782 -1.3610 H 0 0 0 0 0 0 4.6618 5.0920 0.1482 H 0 0 0 0 0 0 7.1190 5.0355 0.1755 H 0 0 0 0 0 0 6.5634 6.6807 0.0207 H 0 0 0 0 0 0 8.4507 6.1686 -1.5632 H 0 0 0 0 0 0 7.0078 6.6863 -2.3999 H 0 0 0 0 0 0 7.9679 3.8008 -2.0509 H 0 0 0 0 0 0 7.9243 4.7061 -3.5406 H 0 0 0 0 0 0 5.9942 3.1372 -3.3725 H 0 0 0 0 0 0 5.4476 4.7965 -3.4944 H 0 0 0 0 0 0 -0.8028 8.6081 -0.2964 H 0 0 0 0 0 0 -0.4486 11.0535 -0.4285 H 0 0 0 0 0 0 3.8192 10.4327 -0.2404 H 0 0 0 0 0 0 3.4461 7.9862 -0.1016 H 0 0 0 0 0 0 5.2106 3.9441 -1.5668 N 0 3 0 0 0 0 5.7214 3.2797 -1.0043 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 52 53 1 0 0 0 M CHG 3 26 1 28 -1 52 1 M END > ZINC04114730 > 67.7786 > 8.98361e-05 > 1 > ZINC04114730-3433 $$$$ ZINC04114730 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.9147 1.9556 -0.0744 C 0 0 0 0 0 0 0.3660 1.3619 -0.1276 C 0 0 0 0 0 0 1.5463 2.1374 -0.1504 C 0 0 0 0 0 0 1.3773 3.5209 -0.1225 C 0 0 0 0 0 0 0.0912 4.1015 -0.0563 C 0 0 0 0 0 0 -1.0813 3.3562 -0.0340 C 0 0 0 0 0 0 0.3152 5.4335 -0.0123 N 0 0 0 0 0 0 -0.4663 6.5450 0.0791 C 0 0 0 0 0 0 0.4848 7.5682 0.1081 C 0 0 0 0 0 0 1.6188 5.7044 -0.0457 C 0 0 0 0 0 0 2.3031 4.5404 -0.1380 N 0 0 0 0 0 0 3.7559 4.3695 -0.1670 C 0 0 0 0 0 0 4.2771 3.8547 -1.5363 C 0 0 0 0 0 0 6.6909 4.4632 -1.3045 C 0 0 0 0 0 0 8.1135 3.8952 -1.1554 C 0 0 0 0 0 0 8.4919 3.0235 -2.3596 C 0 0 0 0 0 0 7.4345 1.9338 -2.5766 C 0 0 0 0 0 0 6.0265 2.5427 -2.6967 C 0 0 0 0 0 0 0.2267 9.0167 0.1988 C 0 0 0 0 0 0 -0.9378 9.5777 -0.3724 C 0 0 0 0 0 0 -1.1881 10.9628 -0.2955 C 0 0 0 0 0 0 -0.2804 11.8264 0.3578 C 0 0 0 0 0 0 0.8830 11.2667 0.9328 C 0 0 0 0 0 0 1.1334 9.8816 0.8539 C 0 0 0 0 0 0 -0.5400 13.2798 0.4372 N 0 3 0 0 0 0 0.2958 13.9801 0.9972 O 0 0 0 0 0 0 -1.5724 13.7064 -0.0665 O 0 5 0 0 0 0 -1.7901 1.3191 -0.0554 H 0 0 0 0 0 0 0.4382 0.2821 -0.1451 H 0 0 0 0 0 0 2.5126 1.6578 -0.1774 H 0 0 0 0 0 0 -2.0646 3.8018 0.0175 H 0 0 0 0 0 0 -1.5509 6.5391 0.1280 H 0 0 0 0 0 0 4.2241 5.3183 0.0980 H 0 0 0 0 0 0 4.0162 3.6663 0.6268 H 0 0 0 0 0 0 3.6476 3.0236 -1.8587 H 0 0 0 0 0 0 4.1644 4.6249 -2.3020 H 0 0 0 0 0 0 6.6578 5.1574 -2.1470 H 0 0 0 0 0 0 6.4566 5.0424 -0.4111 H 0 0 0 0 0 0 8.1942 3.3098 -0.2375 H 0 0 0 0 0 0 8.8332 4.7103 -1.0541 H 0 0 0 0 0 0 9.4737 2.5710 -2.2052 H 0 0 0 0 0 0 8.5814 3.6409 -3.2557 H 0 0 0 0 0 0 7.4689 1.2163 -1.7546 H 0 0 0 0 0 0 7.6734 1.3658 -3.4784 H 0 0 0 0 0 0 5.3034 1.7324 -2.8092 H 0 0 0 0 0 0 5.9606 3.1472 -3.6040 H 0 0 0 0 0 0 -1.6564 8.9571 -0.8889 H 0 0 0 0 0 0 -2.0854 11.3699 -0.7430 H 0 0 0 0 0 0 1.5861 11.9102 1.4451 H 0 0 0 0 0 0 2.0268 9.5006 1.3261 H 0 0 0 0 0 0 5.6909 3.3753 -1.5054 N 0 3 0 0 0 0 5.7838 2.7500 -0.7154 H 0 0 0 0 0 0 1.7721 7.0305 0.0292 N 0 3 0 0 0 0 2.6302 7.5652 0.0318 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 19 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 53 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 4 25 1 27 -1 51 1 53 1 M END > ZINC04114730 > 179.631 > 5.33519e-05 > 1 > ZINC04114730-3434 $$$$ ZINC04114739 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -2.5026 4.5228 0.3813 C 0 0 0 0 0 0 -1.1837 5.0737 0.0961 N 0 0 0 0 0 0 -0.0018 4.3525 -0.0476 C 0 0 0 0 0 0 0.3171 2.9838 0.0207 C 0 0 0 0 0 0 1.6513 2.5781 -0.1813 C 0 0 0 0 0 0 2.6516 3.5357 -0.4485 C 0 0 0 0 0 0 2.3275 4.9072 -0.5161 C 0 0 0 0 0 0 0.9986 5.3347 -0.3162 C 0 0 0 0 0 0 0.4655 6.6099 -0.3398 N 0 0 0 0 0 0 -0.8238 6.3686 -0.0880 C 0 0 0 0 0 0 -1.8032 7.4531 -0.0229 C 0 0 0 0 0 0 -1.5128 8.6908 -0.1263 N 0 0 0 0 0 0 -2.5065 9.6097 -0.1061 C 0 0 0 0 0 0 -3.8156 9.4537 -0.2969 N 0 0 0 0 0 0 -4.3084 10.7383 -0.1936 C 0 0 0 0 0 0 -5.6264 11.2260 -0.3007 C 0 0 0 0 0 0 -5.8894 12.6054 -0.1648 C 0 0 0 0 0 0 -4.8364 13.5117 0.0784 C 0 0 0 0 0 0 -3.5109 13.0454 0.1869 C 0 0 0 0 0 0 -3.2566 11.6664 0.0506 C 0 0 0 0 0 0 -2.0986 10.8897 0.0943 N 0 0 0 0 0 0 -0.7467 11.3872 0.3257 C 0 0 0 0 0 0 0.0915 11.4181 -0.9690 C 0 0 0 0 0 0 2.1860 10.2444 -0.3879 C 0 0 0 0 0 0 3.0499 8.9866 -0.5803 C 0 0 0 0 0 0 3.3134 8.7087 -2.0654 C 0 0 0 0 0 0 1.9894 8.6493 -2.8364 C 0 0 0 0 0 0 1.1546 9.9219 -2.6129 C 0 0 0 0 0 0 -3.1874 4.7454 -0.4382 H 0 0 0 0 0 0 -2.4493 3.4402 0.4978 H 0 0 0 0 0 0 -2.8949 4.9465 1.3067 H 0 0 0 0 0 0 -0.4458 2.2473 0.2247 H 0 0 0 0 0 0 1.9113 1.5277 -0.1311 H 0 0 0 0 0 0 3.6730 3.2117 -0.6013 H 0 0 0 0 0 0 3.1006 5.6304 -0.7204 H 0 0 0 0 0 0 -2.8415 7.1390 0.1198 H 0 0 0 0 0 0 -6.4334 10.5328 -0.4857 H 0 0 0 0 0 0 -6.9055 12.9700 -0.2452 H 0 0 0 0 0 0 -5.0541 14.5673 0.1848 H 0 0 0 0 0 0 -2.7152 13.7477 0.3792 H 0 0 0 0 0 0 -0.8273 12.3998 0.7224 H 0 0 0 0 0 0 -0.2803 10.8021 1.1194 H 0 0 0 0 0 0 -0.5809 11.5719 -1.8158 H 0 0 0 0 0 0 0.7446 12.2929 -0.9642 H 0 0 0 0 0 0 2.7640 11.1199 -0.6902 H 0 0 0 0 0 0 1.9692 10.3678 0.6740 H 0 0 0 0 0 0 2.5681 8.1270 -0.1169 H 0 0 0 0 0 0 3.9995 9.1070 -0.0560 H 0 0 0 0 0 0 3.8595 7.7710 -2.1825 H 0 0 0 0 0 0 3.9524 9.4891 -2.4827 H 0 0 0 0 0 0 1.4215 7.7691 -2.5348 H 0 0 0 0 0 0 2.1902 8.5204 -3.9015 H 0 0 0 0 0 0 0.1987 9.8138 -3.1291 H 0 0 0 0 0 0 1.6618 10.7761 -3.0658 H 0 0 0 0 0 0 0.9153 10.1925 -1.1681 N 0 3 0 0 0 0 0.3700 9.4083 -0.8193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04114739 > 31.9785 > 8.05051e-05 > 1 > ZINC04114739-3435 $$$$ ZINC04114739 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -3.0883 3.7585 -1.5228 C 0 0 0 0 0 0 -2.0501 3.9742 -0.5016 N 0 0 0 0 0 0 -1.3453 2.8652 -0.0279 C 0 0 0 0 0 0 -1.4228 1.5120 -0.3444 C 0 0 0 0 0 0 -0.5538 0.6423 0.3499 C 0 0 0 0 0 0 0.3518 1.1290 1.3176 C 0 0 0 0 0 0 0.4278 2.5064 1.6308 C 0 0 0 0 0 0 -0.4360 3.3569 0.9401 C 0 0 0 0 0 0 -1.6159 5.0952 0.1402 C 0 0 0 0 0 0 -2.1332 6.4667 -0.0253 C 0 0 0 0 0 0 -1.4885 7.5262 0.2789 N 0 0 0 0 0 0 -2.1794 8.6985 0.3014 C 0 0 0 0 0 0 -3.4929 8.8728 0.4537 N 0 0 0 0 0 0 -3.6440 10.2418 0.4964 C 0 0 0 0 0 0 -4.7973 11.0362 0.6477 C 0 0 0 0 0 0 -4.6956 12.4429 0.6692 C 0 0 0 0 0 0 -3.4387 13.0696 0.5425 C 0 0 0 0 0 0 -2.2731 12.2933 0.3854 C 0 0 0 0 0 0 -2.3852 10.8884 0.3571 C 0 0 0 0 0 0 -1.4603 9.8537 0.2005 N 0 0 0 0 0 0 -0.0315 10.0567 -0.0092 C 0 0 0 0 0 0 0.2419 10.6218 -1.4239 C 0 0 0 0 0 0 1.9225 12.3980 -0.9643 C 0 0 0 0 0 0 3.4072 12.7816 -1.0939 C 0 0 0 0 0 0 3.8461 12.8064 -2.5638 C 0 0 0 0 0 0 3.5122 11.4700 -3.2394 C 0 0 0 0 0 0 2.0254 11.1145 -3.0615 C 0 0 0 0 0 0 -2.6562 3.2473 -2.3848 H 0 0 0 0 0 0 -3.8915 3.1501 -1.1030 H 0 0 0 0 0 0 -3.5039 4.7100 -1.8556 H 0 0 0 0 0 0 -2.1203 1.1319 -1.0796 H 0 0 0 0 0 0 -0.5874 -0.4219 0.1382 H 0 0 0 0 0 0 0.9974 0.4239 1.8314 H 0 0 0 0 0 0 1.1244 2.8557 2.3813 H 0 0 0 0 0 0 -3.1565 6.5205 -0.4106 H 0 0 0 0 0 0 -5.7613 10.5601 0.7541 H 0 0 0 0 0 0 -5.5878 13.0446 0.7926 H 0 0 0 0 0 0 -3.3805 14.1510 0.5748 H 0 0 0 0 0 0 -1.3205 12.7893 0.3082 H 0 0 0 0 0 0 0.3052 10.7392 0.7710 H 0 0 0 0 0 0 0.5105 9.1242 0.1484 H 0 0 0 0 0 0 0.0095 9.8344 -2.1433 H 0 0 0 0 0 0 -0.4378 11.4432 -1.6592 H 0 0 0 0 0 0 1.3009 13.1767 -1.4120 H 0 0 0 0 0 0 1.6623 12.3673 0.0938 H 0 0 0 0 0 0 4.0297 12.0818 -0.5335 H 0 0 0 0 0 0 3.5791 13.7618 -0.6441 H 0 0 0 0 0 0 4.9165 13.0099 -2.6358 H 0 0 0 0 0 0 3.3468 13.6239 -3.0880 H 0 0 0 0 0 0 4.1427 10.6801 -2.8273 H 0 0 0 0 0 0 3.7573 11.5255 -4.3020 H 0 0 0 0 0 0 1.8383 10.1417 -3.5200 H 0 0 0 0 0 0 1.4040 11.8360 -3.5967 H 0 0 0 0 0 0 1.6424 11.0883 -1.6214 N 0 3 0 0 0 0 2.2495 10.4073 -1.1878 H 0 0 0 0 0 0 -0.6282 4.7417 1.0063 N 0 3 0 0 0 0 -0.1770 5.4118 1.6136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 56 2 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC04114739 > 106.176 > 9.08129e-05 > 1 > ZINC04114739-3436 $$$$ ZINC04114739 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -2.3996 4.4705 0.7099 C 0 0 0 0 0 0 -1.1463 5.0276 0.2173 N 0 0 0 0 0 0 0.0356 4.3238 -0.0054 C 0 0 0 0 0 0 0.4070 2.9756 0.1449 C 0 0 0 0 0 0 1.7214 2.5857 -0.1796 C 0 0 0 0 0 0 2.6497 3.5379 -0.6487 C 0 0 0 0 0 0 2.2737 4.8894 -0.7980 C 0 0 0 0 0 0 0.9638 5.3007 -0.4789 C 0 0 0 0 0 0 0.3863 6.5565 -0.5476 N 0 0 0 0 0 0 -0.8525 6.3062 -0.1220 C 0 0 0 0 0 0 -1.8449 7.3794 -0.0273 C 0 0 0 0 0 0 -1.6062 8.5842 -0.3656 N 0 0 0 0 0 0 -2.5556 9.5906 -0.2377 C 0 0 0 0 0 0 -4.4484 10.7894 -0.1399 C 0 0 0 0 0 0 -5.7719 11.2232 -0.1076 C 0 0 0 0 0 0 -5.9856 12.6086 0.0624 C 0 0 0 0 0 0 -4.9045 13.5058 0.1900 C 0 0 0 0 0 0 -3.5644 13.0578 0.1498 C 0 0 0 0 0 0 -3.3555 11.6865 -0.0182 C 0 0 0 0 0 0 -2.1950 10.8933 -0.1069 N 0 0 0 0 0 0 -0.8482 11.4978 0.0163 C 0 0 0 0 0 0 0.0241 11.3551 -1.2588 C 0 0 0 0 0 0 2.0751 10.2760 -0.3619 C 0 0 0 0 0 0 2.9796 9.0322 -0.3952 C 0 0 0 0 0 0 3.4584 8.7330 -1.8202 C 0 0 0 0 0 0 2.2569 8.6124 -2.7642 C 0 0 0 0 0 0 1.3543 9.8558 -2.6837 C 0 0 0 0 0 0 -3.1925 4.6178 -0.0241 H 0 0 0 0 0 0 -2.2972 3.3990 0.8863 H 0 0 0 0 0 0 -2.6774 4.9427 1.6530 H 0 0 0 0 0 0 -0.2962 2.2383 0.5036 H 0 0 0 0 0 0 2.0231 1.5506 -0.0692 H 0 0 0 0 0 0 3.6564 3.2236 -0.8943 H 0 0 0 0 0 0 2.9958 5.6045 -1.1581 H 0 0 0 0 0 0 -2.8242 7.0992 0.3704 H 0 0 0 0 0 0 -6.6150 10.5500 -0.2006 H 0 0 0 0 0 0 -7.0005 12.9938 0.0988 H 0 0 0 0 0 0 -5.1130 14.5630 0.3233 H 0 0 0 0 0 0 -2.7620 13.7739 0.2544 H 0 0 0 0 0 0 -0.9530 12.5566 0.2466 H 0 0 0 0 0 0 -0.3747 11.0624 0.8965 H 0 0 0 0 0 0 -0.6319 11.3618 -2.1315 H 0 0 0 0 0 0 0.6506 12.2432 -1.3667 H 0 0 0 0 0 0 2.6658 11.1552 -0.6275 H 0 0 0 0 0 0 1.7372 10.4300 0.6627 H 0 0 0 0 0 0 2.4522 8.1690 0.0112 H 0 0 0 0 0 0 3.8430 9.1841 0.2554 H 0 0 0 0 0 0 4.0469 7.8139 -1.8369 H 0 0 0 0 0 0 4.1250 9.5262 -2.1640 H 0 0 0 0 0 0 1.6864 7.7143 -2.5299 H 0 0 0 0 0 0 2.6098 8.4769 -3.7884 H 0 0 0 0 0 0 0.4843 9.7006 -3.3242 H 0 0 0 0 0 0 1.8902 10.7169 -3.0886 H 0 0 0 0 0 0 0.9118 10.1539 -1.2903 N 0 3 0 0 0 0 0.3684 9.3518 -0.9878 H 0 0 0 0 0 0 -3.9138 9.5060 -0.2855 N 0 3 0 0 0 0 -4.4474 8.6564 -0.4171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 56 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 14 56 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC04114739 > 122.193 > 0.00013007 > 1 > ZINC04114739-3437 $$$$ ZINC04114739 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -3.0743 3.7659 -1.4702 C 0 0 0 0 0 0 -2.0049 3.9962 -0.4833 N 0 0 0 0 0 0 -1.2591 2.8916 -0.0583 C 0 0 0 0 0 0 -1.3245 1.5421 -0.3944 C 0 0 0 0 0 0 -0.4073 0.6783 0.2435 C 0 0 0 0 0 0 0.5317 1.1668 1.1774 C 0 0 0 0 0 0 0.5942 2.5400 1.5121 C 0 0 0 0 0 0 -0.3170 3.3850 0.8766 C 0 0 0 0 0 0 -1.5622 5.1165 0.1533 C 0 0 0 0 0 0 -2.1186 6.4854 0.0070 C 0 0 0 0 0 0 -1.5542 7.5537 0.4166 N 0 0 0 0 0 0 -2.2372 8.7786 0.3437 C 0 0 0 0 0 0 -3.8373 10.3601 0.4717 C 0 0 0 0 0 0 -5.0345 11.0615 0.5952 C 0 0 0 0 0 0 -4.9558 12.4706 0.5559 C 0 0 0 0 0 0 -3.7182 13.1300 0.4023 C 0 0 0 0 0 0 -2.5082 12.4086 0.2717 C 0 0 0 0 0 0 -2.5922 11.0143 0.3026 C 0 0 0 0 0 0 -1.6245 9.9943 0.2071 N 0 0 0 0 0 0 -0.1978 10.3587 0.0537 C 0 0 0 0 0 0 0.1803 10.7591 -1.3972 C 0 0 0 0 0 0 2.0580 12.3474 -0.9420 C 0 0 0 0 0 0 3.5791 12.5501 -1.0598 C 0 0 0 0 0 0 4.0340 12.4983 -2.5237 C 0 0 0 0 0 0 3.5517 11.1998 -3.1821 C 0 0 0 0 0 0 2.0314 11.0271 -3.0193 C 0 0 0 0 0 0 -2.6634 3.2567 -2.3443 H 0 0 0 0 0 0 -3.8534 3.1438 -1.0249 H 0 0 0 0 0 0 -3.5146 4.7075 -1.7964 H 0 0 0 0 0 0 -2.0431 1.1540 -1.1052 H 0 0 0 0 0 0 -0.4268 -0.3833 0.0137 H 0 0 0 0 0 0 1.2151 0.4648 1.6462 H 0 0 0 0 0 0 1.3219 2.8838 2.2358 H 0 0 0 0 0 0 -3.0953 6.5345 -0.4829 H 0 0 0 0 0 0 -5.9944 10.5766 0.7279 H 0 0 0 0 0 0 -5.8630 13.0610 0.6568 H 0 0 0 0 0 0 -3.7063 14.2163 0.3937 H 0 0 0 0 0 0 -1.5781 12.9476 0.1783 H 0 0 0 0 0 0 0.0140 11.1558 0.7676 H 0 0 0 0 0 0 0.3957 9.5009 0.3747 H 0 0 0 0 0 0 -0.0871 9.9275 -2.0520 H 0 0 0 0 0 0 -0.4156 11.6090 -1.7348 H 0 0 0 0 0 0 1.5387 13.1885 -1.4063 H 0 0 0 0 0 0 1.7920 12.3607 0.1149 H 0 0 0 0 0 0 4.1099 11.7913 -0.4818 H 0 0 0 0 0 0 3.8633 13.5101 -0.6235 H 0 0 0 0 0 0 5.1221 12.5714 -2.5844 H 0 0 0 0 0 0 3.6437 13.3608 -3.0678 H 0 0 0 0 0 0 4.0804 10.3482 -2.7502 H 0 0 0 0 0 0 3.8151 11.2083 -4.2421 H 0 0 0 0 0 0 1.7371 10.0763 -3.4677 H 0 0 0 0 0 0 1.5091 11.8085 -3.5758 H 0 0 0 0 0 0 1.6290 11.0702 -1.5835 N 0 3 0 0 0 0 2.1597 10.3351 -1.1365 H 0 0 0 0 0 0 -0.5327 4.7666 0.9745 N 0 3 0 0 0 0 -0.0452 5.4225 1.5693 H 0 0 0 0 0 0 -3.5773 8.9886 0.5027 N 0 3 0 0 0 0 -4.2745 8.2747 0.6730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 55 2 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 57 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 13 57 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 3 53 1 55 1 57 1 M END > ZINC04114739 > 234.155 > 8.18543e-05 > 1 > ZINC04114739-3438 $$$$ ZINC04114774 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.6026 6.7539 -0.3432 C 0 0 0 0 0 0 -5.8419 5.6471 0.6962 C 0 0 0 0 0 0 -4.6251 3.9955 2.0853 C 0 0 0 0 0 0 -3.8715 4.8890 3.0838 C 0 0 0 0 0 0 -4.7761 3.6944 -0.4093 C 0 0 0 0 0 0 -3.6010 2.6809 -0.4903 C 0 0 0 0 0 0 -2.2591 3.2040 -0.2254 N 0 0 0 0 0 0 -1.1378 2.4346 -0.0392 C 0 0 0 0 0 0 -1.0052 1.0469 -0.0481 C 0 0 0 0 0 0 0.2944 0.5389 0.1620 C 0 0 0 0 0 0 1.3979 1.3954 0.3632 C 0 0 0 0 0 0 1.2543 2.8001 0.3701 C 0 0 0 0 0 0 -0.0336 3.2950 0.1760 C 0 0 0 0 0 0 -0.5780 4.5435 0.1148 N 0 0 0 0 0 0 -1.8795 4.4898 -0.1692 C 0 0 0 0 0 0 -2.4059 5.6762 -0.2607 N 0 0 0 0 0 0 -1.3134 6.5479 -0.0092 C 0 0 0 0 0 0 -0.1398 5.8489 0.2332 C 0 0 0 0 0 0 1.2289 6.2521 0.5705 C 0 0 0 0 0 0 1.9116 5.6148 1.3652 O 0 0 0 0 0 0 1.8191 7.4592 -0.1388 C 0 0 0 0 0 0 -1.5256 8.0017 -0.0160 C 0 0 0 0 0 0 -1.0688 8.8018 1.0495 C 0 0 0 0 0 0 -1.2862 10.1941 1.0425 C 0 0 0 0 0 0 -1.9725 10.8033 -0.0374 C 0 0 0 0 0 0 -2.4309 9.9953 -1.0968 C 0 0 0 0 0 0 -2.2101 8.6047 -1.0875 C 0 0 0 0 0 0 -2.2336 12.1509 -0.1289 O 0 0 0 0 0 0 -1.7278 13.0070 0.8861 C 0 0 0 0 0 0 -5.5540 6.3736 -1.3632 H 0 0 0 0 0 0 -6.4107 7.4860 -0.3151 H 0 0 0 0 0 0 -4.6766 7.2932 -0.1423 H 0 0 0 0 0 0 -6.7964 5.1518 0.5103 H 0 0 0 0 0 0 -5.9458 6.1347 1.6659 H 0 0 0 0 0 0 -5.6123 3.7321 2.4688 H 0 0 0 0 0 0 -4.0697 3.0615 2.0281 H 0 0 0 0 0 0 -4.3889 5.8270 3.2846 H 0 0 0 0 0 0 -3.7500 4.3791 4.0404 H 0 0 0 0 0 0 -2.8712 5.1325 2.7196 H 0 0 0 0 0 0 -4.7602 4.2783 -1.3298 H 0 0 0 0 0 0 -5.7214 3.1496 -0.4146 H 0 0 0 0 0 0 -3.5888 2.2361 -1.4868 H 0 0 0 0 0 0 -3.7820 1.8510 0.1934 H 0 0 0 0 0 0 -1.8406 0.3833 -0.2142 H 0 0 0 0 0 0 0.4516 -0.5320 0.1608 H 0 0 0 0 0 0 2.3802 0.9685 0.5114 H 0 0 0 0 0 0 2.1137 3.4328 0.5079 H 0 0 0 0 0 0 1.7557 8.3402 0.4981 H 0 0 0 0 0 0 2.8675 7.2767 -0.3730 H 0 0 0 0 0 0 1.2868 7.6537 -1.0693 H 0 0 0 0 0 0 -0.5534 8.3405 1.8785 H 0 0 0 0 0 0 -0.9195 10.7717 1.8775 H 0 0 0 0 0 0 -2.9527 10.4509 -1.9260 H 0 0 0 0 0 0 -2.5590 7.9911 -1.9043 H 0 0 0 0 0 0 -1.9912 14.0383 0.6509 H 0 0 0 0 0 0 -2.1602 12.7712 1.8594 H 0 0 0 0 0 0 -0.6401 12.9522 0.9502 H 0 0 0 0 0 0 -4.7464 4.6385 0.7476 N 0 3 0 0 0 0 -3.8666 5.1457 0.5916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 58 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 58 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 58 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04114774 > 29.114 > 0.000136414 > 1 > ZINC04114774-3439 $$$$ ZINC04114774 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -7.5244 4.6991 -0.2503 C 0 0 0 0 0 0 -7.0103 3.2826 0.0541 C 0 0 0 0 0 0 -5.7935 2.0016 1.7814 C 0 0 0 0 0 0 -6.7910 1.9496 2.9495 C 0 0 0 0 0 0 -4.5773 3.6585 0.3850 C 0 0 0 0 0 0 -3.5660 4.3032 1.3726 C 0 0 0 0 0 0 -2.2357 4.4875 0.7905 N 0 0 0 0 0 0 -1.3505 3.4793 0.4886 C 0 0 0 0 0 0 -1.4910 2.0974 0.6103 C 0 0 0 0 0 0 -0.3942 1.3153 0.1919 C 0 0 0 0 0 0 0.7808 1.9037 -0.3201 C 0 0 0 0 0 0 0.9239 3.3026 -0.4274 C 0 0 0 0 0 0 -0.1598 4.0670 -0.0011 C 0 0 0 0 0 0 -0.3861 5.4062 0.0714 N 0 0 0 0 0 0 -1.6094 5.6599 0.5435 C 0 0 0 0 0 0 -0.6022 7.5709 0.1756 C 0 0 0 0 0 0 0.2975 6.5656 -0.1814 C 0 0 0 0 0 0 1.7094 6.6943 -0.6281 C 0 0 0 0 0 0 2.5933 5.9309 -0.2601 O 0 0 0 0 0 0 2.0284 7.7872 -1.6400 C 0 0 0 0 0 0 -0.4126 9.0285 0.1837 C 0 0 0 0 0 0 0.6169 9.6230 0.9458 C 0 0 0 0 0 0 0.7903 11.0210 0.9583 C 0 0 0 0 0 0 -0.0712 11.8548 0.2062 C 0 0 0 0 0 0 -1.0990 11.2605 -0.5492 C 0 0 0 0 0 0 -1.2716 9.8637 -0.5617 C 0 0 0 0 0 0 0.0191 13.2263 0.1573 O 0 0 0 0 0 0 1.0720 13.8617 0.8699 C 0 0 0 0 0 0 -6.7808 5.3262 -0.7416 H 0 0 0 0 0 0 -8.3845 4.6510 -0.9213 H 0 0 0 0 0 0 -7.8592 5.2113 0.6530 H 0 0 0 0 0 0 -6.7228 2.7719 -0.8676 H 0 0 0 0 0 0 -7.8504 2.7128 0.4548 H 0 0 0 0 0 0 -5.9483 1.1532 1.1107 H 0 0 0 0 0 0 -4.7953 1.8666 2.1997 H 0 0 0 0 0 0 -7.8296 1.9957 2.6198 H 0 0 0 0 0 0 -6.6813 1.0145 3.5022 H 0 0 0 0 0 0 -6.6287 2.7597 3.6618 H 0 0 0 0 0 0 -4.7480 4.3684 -0.4252 H 0 0 0 0 0 0 -4.1564 2.7737 -0.0960 H 0 0 0 0 0 0 -3.4424 3.6907 2.2672 H 0 0 0 0 0 0 -3.9393 5.2685 1.7184 H 0 0 0 0 0 0 -2.3748 1.6223 1.0065 H 0 0 0 0 0 0 -0.4473 0.2367 0.2651 H 0 0 0 0 0 0 1.5990 1.2666 -0.6309 H 0 0 0 0 0 0 1.8386 3.7199 -0.8199 H 0 0 0 0 0 0 2.3734 8.6878 -1.1322 H 0 0 0 0 0 0 2.8232 7.4534 -2.3080 H 0 0 0 0 0 0 1.1575 8.0361 -2.2456 H 0 0 0 0 0 0 1.2898 9.0152 1.5352 H 0 0 0 0 0 0 1.5914 11.4351 1.5537 H 0 0 0 0 0 0 -1.7559 11.8945 -1.1294 H 0 0 0 0 0 0 -2.0647 9.4489 -1.1667 H 0 0 0 0 0 0 1.0151 14.9388 0.7111 H 0 0 0 0 0 0 0.9928 13.6835 1.9431 H 0 0 0 0 0 0 2.0500 13.5295 0.5190 H 0 0 0 0 0 0 -5.8765 3.2832 1.0233 N 0 3 0 0 0 0 -6.1034 3.9933 1.7063 H 0 0 0 0 0 0 -1.7872 6.9863 0.6193 N 0 3 0 0 0 0 -2.5843 7.4972 0.9762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 57 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 57 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 59 2 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 M CHG 2 57 1 59 1 M END > ZINC04114774 > 160.499 > 0.000103212 > 1 > ZINC04114774-3440 $$$$ ZINC04116912 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.7265 8.0785 7.8497 C 0 0 0 0 0 0 -1.4196 8.9676 6.8135 C 0 0 0 0 0 0 -0.8087 8.7744 5.5469 O 0 0 0 0 0 0 -1.2574 9.4634 4.4879 C 0 0 0 0 0 0 -2.2056 10.2419 4.5296 O 0 0 0 0 0 0 -0.5174 9.1589 3.3355 N 0 0 0 0 0 0 -0.8494 9.7778 2.0513 C 0 0 0 0 0 0 -1.2397 8.6980 1.0306 C 0 0 0 0 0 0 0.1918 7.0677 2.2266 C 0 0 0 0 0 0 0.5497 8.1522 3.2599 C 0 0 0 0 0 0 -0.5103 6.6393 -0.1519 C 0 0 1 0 0 0 -1.5303 6.3148 0.0611 H 0 0 0 0 0 0 -0.5650 7.2605 -1.5445 C 0 0 0 0 0 0 0.2942 8.3136 -1.9338 C 0 0 0 0 0 0 0.1680 8.8367 -3.2345 C 0 0 0 0 0 0 -0.7420 8.3904 -4.1141 N 0 0 0 0 0 0 -1.5595 7.3873 -3.7512 C 0 0 0 0 0 0 -1.5130 6.7983 -2.4759 C 0 0 0 0 0 0 0.3655 5.4091 -0.1044 C 0 0 0 0 0 0 1.6708 5.2451 -0.5236 C 0 0 0 0 0 0 2.0598 3.9447 -0.2529 N 0 0 0 0 0 0 2.9665 3.5627 -0.4921 H 0 0 0 0 0 0 1.0429 3.2283 0.3346 C 0 0 0 0 0 0 -0.0499 4.1362 0.4364 C 0 0 0 0 0 0 -1.2440 3.6423 1.0193 C 0 0 0 0 0 0 -1.3354 2.3127 1.4783 C 0 0 0 0 0 0 -0.2359 1.4418 1.3644 C 0 0 0 0 0 0 0.9610 1.9026 0.7884 C 0 0 0 0 0 0 2.6321 6.1909 -1.1702 C 0 0 0 0 0 0 -0.8090 7.0242 7.5852 H 0 0 0 0 0 0 0.3323 8.3243 7.9352 H 0 0 0 0 0 0 -1.1773 8.2099 8.8339 H 0 0 0 0 0 0 -1.3426 10.0160 7.1064 H 0 0 0 0 0 0 -2.4810 8.7212 6.7561 H 0 0 0 0 0 0 0.0143 10.3458 1.7022 H 0 0 0 0 0 0 -1.6602 10.5053 2.1379 H 0 0 0 0 0 0 -1.4368 9.1808 0.0724 H 0 0 0 0 0 0 -2.1803 8.2363 1.3386 H 0 0 0 0 0 0 -0.6314 6.4578 2.6046 H 0 0 0 0 0 0 1.0536 6.4050 2.1347 H 0 0 0 0 0 0 1.4724 8.6585 2.9717 H 0 0 0 0 0 0 0.7772 7.6709 4.2123 H 0 0 0 0 0 0 1.0592 8.7268 -1.2959 H 0 0 0 0 0 0 0.8113 9.6365 -3.5710 H 0 0 0 0 0 0 -2.2709 7.0498 -4.4905 H 0 0 0 0 0 0 -2.1922 5.9886 -2.2461 H 0 0 0 0 0 0 -2.1161 4.2696 1.1147 H 0 0 0 0 0 0 -2.2567 1.9484 1.9144 H 0 0 0 0 0 0 -0.3134 0.4201 1.7132 H 0 0 0 0 0 0 1.8046 1.2337 0.6958 H 0 0 0 0 0 0 2.3358 6.4066 -2.1977 H 0 0 0 0 0 0 2.7009 7.1297 -0.6225 H 0 0 0 0 0 0 3.6377 5.7693 -1.2109 H 0 0 0 0 0 0 -0.1881 7.6466 0.9026 N 0 3 0 0 0 0 0.6362 8.1098 0.5529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 54 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 11 54 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04116912 > 11_S_54_19_13_12 > -5.68155 > 4.99974e-05 > 1 > 11_S_54_19_13_12 > 11_S_54_19_13_12 > ZINC04116912-3441 $$$$ ZINC04117006 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.2493 -0.6518 -0.7278 C 0 0 0 0 0 0 3.5369 0.5500 -0.1433 C 0 0 0 0 0 0 4.1408 1.6754 0.0452 N 0 0 0 0 0 0 5.4492 1.8077 -0.2837 N 0 0 0 0 0 0 6.1297 2.9482 -0.1051 C 0 0 0 0 0 0 5.6493 3.9748 0.3772 O 0 0 0 0 0 0 7.5952 2.9922 -0.5188 C 0 0 0 0 0 0 8.0806 5.1834 -1.5973 C 0 0 0 0 0 0 8.3722 6.6617 -1.2952 C 0 0 0 0 0 0 9.5848 6.8189 -0.4883 N 0 0 0 0 0 0 9.6267 6.0066 0.7295 C 0 0 0 0 0 0 9.3150 4.5270 0.4416 C 0 0 0 0 0 0 10.4925 7.7959 -0.7370 C 0 0 0 0 0 0 11.0668 8.5367 0.3232 C 0 0 0 0 0 0 12.0102 9.5495 0.0620 C 0 0 0 0 0 0 12.3930 9.8326 -1.2605 C 0 0 0 0 0 0 11.8311 9.1031 -2.3226 C 0 0 0 0 0 0 10.8861 8.0913 -2.0634 C 0 0 0 0 0 0 13.3002 10.8030 -1.5107 F 0 0 0 0 0 0 2.1372 0.4494 0.2201 C 0 0 0 0 0 0 1.2815 1.3683 0.7681 C 0 0 0 0 0 0 0.0219 0.7214 0.9092 C 0 0 0 0 0 0 0.1968 -0.5478 0.4369 C 0 0 0 0 0 0 1.4783 -0.7284 0.0138 O 0 0 0 0 0 0 4.6135 -0.4400 -1.7330 H 0 0 0 0 0 0 5.0907 -0.9505 -0.1027 H 0 0 0 0 0 0 3.5960 -1.5204 -0.8076 H 0 0 0 0 0 0 5.8748 0.9788 -0.6742 H 0 0 0 0 0 0 8.1472 2.3040 0.1234 H 0 0 0 0 0 0 7.7164 2.6491 -1.5475 H 0 0 0 0 0 0 8.8375 4.7879 -2.2770 H 0 0 0 0 0 0 7.1184 5.1003 -2.1060 H 0 0 0 0 0 0 7.5378 7.0991 -0.7431 H 0 0 0 0 0 0 8.4265 7.2251 -2.2276 H 0 0 0 0 0 0 8.9131 6.4143 1.4484 H 0 0 0 0 0 0 10.6096 6.0694 1.2008 H 0 0 0 0 0 0 9.2293 3.9865 1.3858 H 0 0 0 0 0 0 10.1424 4.0767 -0.1099 H 0 0 0 0 0 0 10.7828 8.3582 1.3492 H 0 0 0 0 0 0 12.4416 10.1169 0.8737 H 0 0 0 0 0 0 12.1324 9.3234 -3.3363 H 0 0 0 0 0 0 10.4887 7.5400 -2.9014 H 0 0 0 0 0 0 1.5358 2.3842 1.0346 H 0 0 0 0 0 0 -0.8961 1.1315 1.3059 H 0 0 0 0 0 0 -0.4518 -1.4068 0.3345 H 0 0 0 0 0 0 8.0665 4.3882 -0.3455 N 0 3 0 0 0 0 7.3142 4.7869 0.2151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 46 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04117006 > 17.3083 > 8.92542e-05 > 1 > ZINC04117006-3442 $$$$ ZINC04117111 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.4126 2.3783 5.1922 C 0 0 0 0 0 0 -1.2148 2.2868 3.8870 C 0 0 2 0 0 0 -1.8281 3.1870 3.8049 H 0 0 0 0 0 0 -2.1554 1.0642 3.8817 C 0 0 0 0 0 0 -2.8296 0.9051 2.5916 N 0 0 0 0 0 0 -1.9535 0.9245 1.4183 C 0 0 0 0 0 0 -1.0290 2.1572 1.4199 C 0 0 2 0 0 0 -1.6488 3.0504 1.3147 H 0 0 0 0 0 0 -0.0400 2.1248 0.2468 C 0 0 0 0 0 0 -4.1536 0.6183 2.5002 C 0 0 0 0 0 0 -4.7742 -0.2146 3.4523 C 0 0 0 0 0 0 -6.1459 -0.5068 3.3550 C 0 0 0 0 0 0 -6.9476 0.0213 2.3154 C 0 0 0 0 0 0 -6.3273 0.8682 1.3443 C 0 0 0 0 0 0 -4.9426 1.1485 1.4547 C 0 0 0 0 0 0 -7.0196 1.4107 0.3163 N 0 0 0 0 0 0 -6.5826 2.3557 -0.7007 C 0 0 0 0 0 0 -7.7418 2.7124 -1.6373 C 0 0 0 0 0 0 -8.7570 3.3172 -0.8495 O 0 0 0 0 0 0 -9.9398 3.6655 -1.4634 C 0 0 0 0 0 0 -10.1848 3.5445 -2.8546 C 0 0 0 0 0 0 -11.4282 3.9282 -3.3950 C 0 0 0 0 0 0 -12.4380 4.4360 -2.5565 C 0 0 0 0 0 0 -12.2026 4.5603 -1.1748 C 0 0 0 0 0 0 -10.9594 4.1769 -0.6356 C 0 0 0 0 0 0 -8.3888 -0.3431 2.2919 N 0 3 0 0 0 0 -8.7304 -1.3510 2.9037 O 0 0 0 0 0 0 -9.1813 0.3747 1.6892 O 0 5 0 0 0 0 0.2198 3.2669 5.2182 H 0 0 0 0 0 0 -1.0811 2.4395 6.0530 H 0 0 0 0 0 0 0.2260 1.5064 5.3422 H 0 0 0 0 0 0 -1.6050 0.1481 4.1047 H 0 0 0 0 0 0 -2.8882 1.1848 4.6825 H 0 0 0 0 0 0 -2.5240 0.8882 0.4890 H 0 0 0 0 0 0 -1.3612 0.0074 1.4254 H 0 0 0 0 0 0 0.6135 1.2519 0.2862 H 0 0 0 0 0 0 0.5895 3.0155 0.2223 H 0 0 0 0 0 0 -0.5716 2.0855 -0.7058 H 0 0 0 0 0 0 -4.2109 -0.6589 4.2597 H 0 0 0 0 0 0 -6.5931 -1.1529 4.0970 H 0 0 0 0 0 0 -4.4840 1.8023 0.7311 H 0 0 0 0 0 0 -8.0369 1.3320 0.3705 H 0 0 0 0 0 0 -6.2041 3.2609 -0.2239 H 0 0 0 0 0 0 -5.7669 1.9205 -1.2792 H 0 0 0 0 0 0 -7.3957 3.4062 -2.4049 H 0 0 0 0 0 0 -8.1156 1.8140 -2.1320 H 0 0 0 0 0 0 -9.4370 3.1609 -3.5310 H 0 0 0 0 0 0 -11.6085 3.8321 -4.4559 H 0 0 0 0 0 0 -13.3919 4.7287 -2.9719 H 0 0 0 0 0 0 -12.9755 4.9481 -0.5272 H 0 0 0 0 0 0 -10.7857 4.2722 0.4262 H 0 0 0 0 0 0 -0.3127 2.2497 2.7129 N 0 3 0 0 0 0 0.2726 1.4328 2.7999 H 0 0 0 0 0 0 0.2637 3.0779 2.7132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 52 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 52 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 3 26 1 28 -1 52 1 M END > ZINC04117111 > 2_R_52_4_1_3 > 7_S_52_6_9_8 > 88.3369 > 5.0278e-05 > 1 > 2_R_52_4_1_3 > 7_S_52_6_9_8 > 2_R_52_4_1_3 > 7_S_52_6_9_8 > ZINC04117111-3443 $$$$ ZINC04117333 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0796 4.4639 -0.2444 C 0 0 0 0 0 0 -1.1494 3.9287 0.1829 C 0 0 0 0 0 0 -1.3169 2.5343 0.2883 C 0 0 0 0 0 0 -0.2529 1.6588 -0.0421 C 0 0 0 0 0 0 0.9801 2.2074 -0.4584 C 0 0 0 0 0 0 1.1450 3.6021 -0.5630 C 0 0 0 0 0 0 -0.3322 0.2413 0.0553 N 0 0 0 0 0 0 -1.4235 -0.5431 0.1055 C 0 0 0 0 0 0 -2.5814 -0.1400 0.0534 O 0 0 0 0 0 0 -1.1779 -2.0520 0.2182 C 0 0 0 0 0 0 -2.5046 -2.8453 0.3252 C 0 0 0 0 0 0 -1.7622 -5.0438 -0.5759 C 0 0 0 0 0 0 -1.5031 -6.5146 -0.2102 C 0 0 0 0 0 0 -2.6899 -7.1485 0.3649 N 0 0 0 0 0 0 -3.3331 -6.4116 1.4529 C 0 0 0 0 0 0 -3.5679 -4.9371 1.0820 C 0 0 0 0 0 0 -3.0662 -8.4093 0.0322 C 0 0 0 0 0 0 -3.5142 -9.3144 1.0231 C 0 0 0 0 0 0 -3.9058 -10.6224 0.6777 C 0 0 0 0 0 0 -3.8575 -11.0426 -0.6638 C 0 0 0 0 0 0 -3.4166 -10.1515 -1.6589 C 0 0 0 0 0 0 -3.0232 -8.8441 -1.3132 C 0 0 0 0 0 0 0.2053 5.5347 -0.3245 H 0 0 0 0 0 0 -1.9667 4.5900 0.4333 H 0 0 0 0 0 0 -2.2717 2.1670 0.6327 H 0 0 0 0 0 0 1.8142 1.5689 -0.7096 H 0 0 0 0 0 0 2.0899 4.0138 -0.8881 H 0 0 0 0 0 0 0.5608 -0.2242 0.0380 H 0 0 0 0 0 0 -0.6047 -2.3594 -0.6564 H 0 0 0 0 0 0 -0.5572 -2.2285 1.0976 H 0 0 0 0 0 0 -3.0888 -2.4211 1.1454 H 0 0 0 0 0 0 -3.1066 -2.7031 -0.5754 H 0 0 0 0 0 0 -2.4560 -4.9911 -1.4175 H 0 0 0 0 0 0 -0.8264 -4.5977 -0.9125 H 0 0 0 0 0 0 -0.6963 -6.5820 0.5218 H 0 0 0 0 0 0 -1.1405 -7.0529 -1.0869 H 0 0 0 0 0 0 -2.7129 -6.4904 2.3477 H 0 0 0 0 0 0 -4.2951 -6.8637 1.7041 H 0 0 0 0 0 0 -3.9472 -4.4056 1.9566 H 0 0 0 0 0 0 -4.3435 -4.8718 0.3159 H 0 0 0 0 0 0 -3.5485 -9.0298 2.0639 H 0 0 0 0 0 0 -4.2408 -11.3072 1.4438 H 0 0 0 0 0 0 -4.1587 -12.0468 -0.9289 H 0 0 0 0 0 0 -3.3842 -10.4721 -2.6905 H 0 0 0 0 0 0 -2.7092 -8.1815 -2.1048 H 0 0 0 0 0 0 -2.3217 -4.2988 0.5828 N 0 3 0 0 0 0 -1.6577 -4.4010 1.3363 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04117333 > 45.5521 > 5.48707e-05 > 1 > ZINC04117333-3444 $$$$ ZINC04118098 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -7.8098 4.2213 8.7928 C 0 0 0 0 0 0 -6.8739 4.9301 9.7903 C 0 0 0 0 0 0 -6.2485 2.9843 11.2393 C 0 0 0 0 0 0 -6.8998 3.5042 12.5320 C 0 0 0 0 0 0 -4.8191 3.5541 9.3000 C 0 0 0 0 0 0 -4.0920 4.6450 8.4685 C 0 0 0 0 0 0 -3.0315 4.0469 7.5143 C 0 0 0 0 0 0 -2.3345 5.0472 6.7055 N 0 0 0 0 0 0 -1.3740 4.8184 5.7780 C 0 0 0 0 0 0 -0.7492 5.8544 5.0247 C 0 0 0 0 0 0 -1.1076 7.2158 5.2218 C 0 0 0 0 0 0 -0.4813 8.2405 4.4865 C 0 0 0 0 0 0 0.5135 7.9220 3.5502 C 0 0 0 0 0 0 0.8762 6.5794 3.3464 C 0 0 0 0 0 0 0.2560 5.5170 4.0595 C 0 0 0 0 0 0 0.5984 4.1406 3.8728 C 0 0 0 0 0 0 -0.0608 3.1770 4.6713 C 0 0 0 0 0 0 1.5991 3.6387 2.8675 C 0 0 0 0 0 0 1.9128 4.2340 1.8393 O 0 0 0 0 0 0 2.1119 2.4406 3.2055 O 0 0 0 0 0 0 3.0737 1.8299 2.3573 C 0 0 0 0 0 0 -7.2900 3.8747 7.8997 H 0 0 0 0 0 0 -8.3261 3.3705 9.2384 H 0 0 0 0 0 0 -8.5866 4.9092 8.4539 H 0 0 0 0 0 0 -7.4687 5.3326 10.6106 H 0 0 0 0 0 0 -6.4472 5.8133 9.3149 H 0 0 0 0 0 0 -6.9308 2.3103 10.7188 H 0 0 0 0 0 0 -5.3969 2.3691 11.5360 H 0 0 0 0 0 0 -6.2537 4.2012 13.0675 H 0 0 0 0 0 0 -7.8580 3.9930 12.3539 H 0 0 0 0 0 0 -7.1035 2.6745 13.2117 H 0 0 0 0 0 0 -5.3349 2.8576 8.6362 H 0 0 0 0 0 0 -4.0564 2.9620 9.8100 H 0 0 0 0 0 0 -3.6125 5.3586 9.1411 H 0 0 0 0 0 0 -4.8154 5.2045 7.8737 H 0 0 0 0 0 0 -3.5060 3.3312 6.8399 H 0 0 0 0 0 0 -2.2875 3.4920 8.0892 H 0 0 0 0 0 0 -2.5952 6.0135 6.8335 H 0 0 0 0 0 0 -1.8575 7.5254 5.9291 H 0 0 0 0 0 0 -0.7533 9.2793 4.6354 H 0 0 0 0 0 0 1.0024 8.7075 2.9855 H 0 0 0 0 0 0 1.6535 6.4040 2.6173 H 0 0 0 0 0 0 0.1359 2.1118 4.5935 H 0 0 0 0 0 0 3.3858 0.8726 2.7746 H 0 0 0 0 0 0 3.9582 2.4600 2.2539 H 0 0 0 0 0 0 2.6592 1.6491 1.3644 H 0 0 0 0 0 0 -5.7750 4.0708 10.3301 N 0 3 0 0 0 0 -5.2342 4.6760 10.9349 H 0 0 0 0 0 0 -1.0004 3.5393 5.5718 N 0 3 0 0 0 0 -1.4366 2.7859 6.1056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 47 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 49 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 17 49 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC04118098 > 150.901 > 7.21434e-05 > 1 > ZINC04118098-3445 $$$$ ZINC04119117 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.5998 -2.0797 1.5642 C 0 0 0 0 0 0 -4.1956 -2.3544 2.1166 C 0 0 0 0 0 0 -3.4866 -1.1372 2.3150 O 0 0 0 0 0 0 -2.7234 -0.6147 1.3456 C 0 0 0 0 0 0 -2.5956 -1.1187 0.2292 O 0 0 0 0 0 0 -2.0802 0.6301 1.7368 C 0 0 0 0 0 0 -2.2899 1.4591 2.9000 C 0 0 0 0 0 0 -3.1012 1.4499 4.0591 C 0 0 0 0 0 0 -3.0431 2.4831 5.0185 C 0 0 0 0 0 0 -2.1516 3.5694 4.8235 C 0 0 0 0 0 0 -1.3329 3.6135 3.6789 C 0 0 0 0 0 0 -1.4178 2.5666 2.7508 C 0 0 0 0 0 0 -0.7101 2.4428 1.5735 O 0 0 0 0 0 0 -1.0942 1.2600 1.0043 C 0 0 0 0 0 0 -0.4050 0.9311 -0.2839 C 0 0 0 0 0 0 -2.3217 1.3647 -1.8024 C 0 0 0 0 0 0 -2.8606 2.3180 -2.8803 C 0 0 0 0 0 0 -1.9340 2.4393 -4.0064 N 0 0 0 0 0 0 -0.5524 2.7566 -3.6465 C 0 0 0 0 0 0 -0.0207 1.8068 -2.5593 C 0 0 0 0 0 0 -2.3541 2.4038 -5.2961 C 0 0 0 0 0 0 -1.8132 3.2911 -6.2560 C 0 0 0 0 0 0 -2.2476 3.2529 -7.5952 C 0 0 0 0 0 0 -3.2270 2.3250 -7.9933 C 0 0 0 0 0 0 -3.7711 1.4358 -7.0488 C 0 0 0 0 0 0 -3.3380 1.4753 -5.7092 C 0 0 0 0 0 0 -3.8821 2.3556 6.1008 O 0 0 0 0 0 0 -3.8387 3.3536 7.1114 C 0 0 0 0 0 0 -6.1658 -1.4324 2.2348 H 0 0 0 0 0 0 -5.5570 -1.6002 0.5863 H 0 0 0 0 0 0 -6.1581 -3.0095 1.4525 H 0 0 0 0 0 0 -3.6464 -3.0316 1.4603 H 0 0 0 0 0 0 -4.2778 -2.8582 3.0800 H 0 0 0 0 0 0 -3.7862 0.6322 4.2276 H 0 0 0 0 0 0 -2.0812 4.3767 5.5385 H 0 0 0 0 0 0 -0.6509 4.4356 3.5239 H 0 0 0 0 0 0 -0.4555 -0.1318 -0.5210 H 0 0 0 0 0 0 0.6577 1.1465 -0.1587 H 0 0 0 0 0 0 -2.3257 0.3401 -2.1800 H 0 0 0 0 0 0 -2.9987 1.3870 -0.9478 H 0 0 0 0 0 0 -3.0117 3.3128 -2.4573 H 0 0 0 0 0 0 -3.8502 1.9901 -3.2015 H 0 0 0 0 0 0 -0.5044 3.7941 -3.3107 H 0 0 0 0 0 0 0.0987 2.6846 -4.5201 H 0 0 0 0 0 0 0.9695 2.1411 -2.2448 H 0 0 0 0 0 0 0.1025 0.8058 -2.9779 H 0 0 0 0 0 0 -1.0729 4.0268 -5.9801 H 0 0 0 0 0 0 -1.8323 3.9400 -8.3187 H 0 0 0 0 0 0 -3.5607 2.2959 -9.0215 H 0 0 0 0 0 0 -4.5207 0.7199 -7.3547 H 0 0 0 0 0 0 -3.7634 0.7666 -5.0155 H 0 0 0 0 0 0 -2.8497 3.4178 7.5670 H 0 0 0 0 0 0 -4.1213 4.3313 6.7190 H 0 0 0 0 0 0 -4.5474 3.0985 7.8993 H 0 0 0 0 0 0 -0.9427 1.7458 -1.3974 N 0 3 0 0 0 0 -1.0076 2.6872 -1.0374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04119117 > 10.5733 > 0.000102821 > 1 > ZINC04119117-3446 $$$$ ZINC04119580 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.4795 7.3926 -0.6288 C 0 0 0 0 0 0 4.4255 5.8832 -0.3678 C 0 0 0 0 0 0 2.9926 5.3332 -0.3970 C 0 0 0 0 0 0 2.9412 3.8213 -0.1351 C 0 0 0 0 0 0 1.5017 3.2709 -0.1619 C 0 0 0 0 0 0 1.3878 1.7279 -0.0120 C 0 0 2 0 0 0 1.9034 1.3103 -0.8802 H 0 0 0 0 0 0 -0.0598 1.1539 -0.0471 C 0 0 2 0 0 0 0.0537 0.0690 -0.1212 H 0 0 0 0 0 0 -0.0905 1.0278 2.4621 C 0 0 1 0 0 0 -0.0125 -0.0617 2.4973 H 0 0 0 0 0 0 1.3513 1.5719 2.4945 C 0 0 0 0 0 0 2.0925 1.1951 1.2219 C 0 0 0 0 0 0 3.1370 0.4813 1.1213 N 0 0 0 0 0 0 3.5641 0.0366 2.4077 O 0 0 0 0 0 0 -0.8614 1.4836 3.6958 C 0 0 0 0 0 0 -1.0603 2.8600 3.9560 C 0 0 0 0 0 0 -1.7946 3.2681 5.0858 C 0 0 0 0 0 0 -2.3337 2.3078 5.9616 C 0 0 0 0 0 0 -2.1355 0.9374 5.7111 C 0 0 0 0 0 0 -1.4014 0.5253 4.5827 C 0 0 0 0 0 0 -2.1853 0.7173 1.1731 C 0 0 0 0 0 0 -0.8389 1.5809 -1.2925 C 0 0 0 0 0 0 -1.4611 2.8507 -1.3760 C 0 0 0 0 0 0 -2.1925 3.2101 -2.5239 C 0 0 0 0 0 0 -2.3117 2.3066 -3.5955 C 0 0 0 0 0 0 -1.6971 1.0434 -3.5211 C 0 0 0 0 0 0 -0.9644 0.6813 -2.3749 C 0 0 0 0 0 0 5.5081 7.7545 -0.6037 H 0 0 0 0 0 0 4.0677 7.6415 -1.6075 H 0 0 0 0 0 0 3.9173 7.9472 0.1231 H 0 0 0 0 0 0 4.8847 5.6714 0.5990 H 0 0 0 0 0 0 5.0334 5.3702 -1.1148 H 0 0 0 0 0 0 2.5443 5.5537 -1.3673 H 0 0 0 0 0 0 2.3917 5.8574 0.3474 H 0 0 0 0 0 0 3.4138 3.6171 0.8269 H 0 0 0 0 0 0 3.5438 3.3068 -0.8861 H 0 0 0 0 0 0 1.0784 3.5632 -1.1230 H 0 0 0 0 0 0 0.9087 3.7815 0.5967 H 0 0 0 0 0 0 1.8518 1.2052 3.3906 H 0 0 0 0 0 0 1.3693 2.6568 2.5904 H 0 0 0 0 0 0 4.4124 -0.3511 2.2235 H 0 0 0 0 0 0 -0.6514 3.6225 3.3089 H 0 0 0 0 0 0 -1.9421 4.3200 5.2909 H 0 0 0 0 0 0 -2.8929 2.6224 6.8324 H 0 0 0 0 0 0 -2.5440 0.2035 6.3927 H 0 0 0 0 0 0 -1.2573 -0.5336 4.4171 H 0 0 0 0 0 0 -2.0897 -0.3689 1.1324 H 0 0 0 0 0 0 -2.7897 0.9641 2.0467 H 0 0 0 0 0 0 -2.7792 1.0274 0.3131 H 0 0 0 0 0 0 -1.3822 3.5727 -0.5766 H 0 0 0 0 0 0 -2.6610 4.1828 -2.5916 H 0 0 0 0 0 0 -2.8701 2.5846 -4.4793 H 0 0 0 0 0 0 -1.7862 0.3542 -4.3501 H 0 0 0 0 0 0 -0.4976 -0.2940 -2.3474 H 0 0 0 0 0 0 -0.8439 1.3740 1.2133 N 0 3 2 0 0 0 -1.0231 2.3658 1.2621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 56 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 10 56 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 56 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04119580 > 6_R_13_8_5_7 > 8_R_56_23_6_9 > 10_S_56_16_12_11 > 56_S_8_10_22_57 > 35.6871 > 0.000127935 > 1 > 6_R_13_8_5_7 > 8_R_56_23_6_9 > 10_S_56_16_12_11 > 56_S_8_10_22_57 > 6_R_13_8_5_7 > 8_R_56_23_6_9 > 10_S_56_16_12_11 > 56_S_8_10_22_57 > ZINC04119580-3447 $$$$ ZINC04120686 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.5070 1.1967 -5.6123 C 0 0 0 0 0 0 5.6340 1.9662 -4.6849 C 0 0 0 0 0 0 4.7749 2.9578 -5.1122 N 0 0 0 0 0 0 4.2121 3.3809 -4.0181 C 0 0 0 0 0 0 4.7380 2.6404 -3.0076 N 0 0 0 0 0 0 5.6364 1.7226 -3.3697 N 0 0 0 0 0 0 4.3023 2.8840 -1.7744 C 0 0 0 0 0 0 3.3205 3.9092 -1.7030 C 0 0 0 0 0 0 3.0132 4.5282 -3.3597 S 0 0 0 0 0 0 2.7411 4.3064 -0.3464 C 0 0 1 0 0 0 3.4664 4.0141 0.4152 H 0 0 0 0 0 0 2.5869 5.8216 -0.2421 C 0 0 0 0 0 0 1.6145 6.5102 -1.0063 C 0 0 0 0 0 0 1.4669 7.9045 -0.8780 C 0 0 0 0 0 0 2.2856 8.6208 0.0142 C 0 0 0 0 0 0 3.2554 7.9442 0.7765 C 0 0 0 0 0 0 3.4062 6.5502 0.6498 C 0 0 0 0 0 0 0.9906 3.9288 1.3823 C 0 0 0 0 0 0 -0.4022 3.3384 1.6565 C 0 0 0 0 0 0 -0.4164 1.8254 1.4177 C 0 0 0 0 0 0 0.0803 1.5077 -0.0004 C 0 0 1 0 0 0 -0.6267 1.9391 -0.7121 H 0 0 0 0 0 0 1.4666 2.1412 -0.2435 C 0 0 0 0 0 0 0.1037 -0.0069 -0.2519 C 0 0 0 0 0 0 4.7142 2.1790 -0.6840 O 0 0 0 0 0 0 7.5539 1.3231 -5.3369 H 0 0 0 0 0 0 6.2605 0.1359 -5.5704 H 0 0 0 0 0 0 6.3758 1.5421 -6.6381 H 0 0 0 0 0 0 0.9785 5.9905 -1.7082 H 0 0 0 0 0 0 0.7304 8.4328 -1.4684 H 0 0 0 0 0 0 2.1754 9.6928 0.1086 H 0 0 0 0 0 0 3.8877 8.5007 1.4553 H 0 0 0 0 0 0 4.1637 6.0555 1.2426 H 0 0 0 0 0 0 1.7079 3.5409 2.1086 H 0 0 0 0 0 0 0.9363 5.0055 1.5495 H 0 0 0 0 0 0 -0.6992 3.5502 2.6856 H 0 0 0 0 0 0 -1.1486 3.8218 1.0235 H 0 0 0 0 0 0 -1.4265 1.4369 1.5627 H 0 0 0 0 0 0 0.2108 1.3265 2.1593 H 0 0 0 0 0 0 2.2148 1.6697 0.3973 H 0 0 0 0 0 0 1.7501 1.9190 -1.2724 H 0 0 0 0 0 0 0.7880 -0.5195 0.4260 H 0 0 0 0 0 0 -0.8853 -0.4456 -0.1098 H 0 0 0 0 0 0 0.4140 -0.2393 -1.2717 H 0 0 0 0 0 0 5.4161 1.5980 -0.9709 H 0 0 0 0 0 0 1.4592 3.6149 -0.0011 N 0 3 2 0 0 0 0.7716 4.0046 -0.6279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 46 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 46 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04120686 > 10_R_46_8_12_11 > 21_S_23_20_24_22 > 46_R_10_23_18_47 > 25.7828 > 6.27514e-05 > 1 > 10_R_46_8_12_11 > 21_S_23_20_24_22 > 46_R_10_23_18_47 > 10_R_46_8_12_11 > 21_S_23_20_24_22 > 46_R_10_23_18_47 > ZINC04120686-3448 $$$$ ZINC04120717 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -0.3649 -3.2354 1.1751 C 0 0 0 0 0 0 -0.0173 -1.8432 0.7809 C 0 0 0 0 0 0 -0.8869 -1.0170 0.0987 N 0 0 0 0 0 0 -0.2159 0.0863 -0.0593 C 0 0 0 0 0 0 0.9938 -0.1162 0.5250 N 0 0 0 0 0 0 1.1743 -1.3152 1.0818 N 0 0 0 0 0 0 1.8644 0.8894 0.5030 C 0 0 0 0 0 0 1.3785 2.0579 -0.1429 C 0 0 0 0 0 0 -0.2927 1.7437 -0.7188 S 0 0 0 0 0 0 2.2791 3.2865 -0.2599 C 0 0 1 0 0 0 3.3134 2.9424 -0.1984 H 0 0 0 0 0 0 2.1177 3.9514 -1.6244 C 0 0 0 0 0 0 0.9280 4.6390 -1.9646 C 0 0 0 0 0 0 0.8064 5.2710 -3.2167 C 0 0 0 0 0 0 1.8699 5.2238 -4.1365 C 0 0 0 0 0 0 3.0550 4.5410 -3.8069 C 0 0 0 0 0 0 3.1796 3.9069 -2.5560 C 0 0 0 0 0 0 3.0584 5.4153 0.7870 C 0 0 0 0 0 0 2.5607 6.5767 1.6574 C 0 0 0 0 0 0 2.1309 6.1162 3.0370 C 0 0 0 0 0 0 1.9577 7.0670 4.0636 C 0 0 0 0 0 0 1.5295 6.6583 5.3402 C 0 0 0 0 0 0 1.2700 5.2991 5.5946 C 0 0 0 0 0 0 1.4401 4.3458 4.5731 C 0 0 0 0 0 0 1.8703 4.7472 3.2905 C 0 0 0 0 0 0 2.0655 3.6950 2.2080 C 0 0 0 0 0 0 3.0896 0.8308 1.0949 O 0 0 0 0 0 0 0.3391 -3.9397 0.7322 H 0 0 0 0 0 0 -0.3294 -3.3412 2.2592 H 0 0 0 0 0 0 -1.3688 -3.4911 0.8352 H 0 0 0 0 0 0 0.0886 4.6832 -1.2856 H 0 0 0 0 0 0 -0.1060 5.7887 -3.4814 H 0 0 0 0 0 0 1.7737 5.7049 -5.1006 H 0 0 0 0 0 0 3.8665 4.5005 -4.5212 H 0 0 0 0 0 0 4.0989 3.3833 -2.3308 H 0 0 0 0 0 0 4.0358 5.0754 1.1355 H 0 0 0 0 0 0 3.2090 5.7931 -0.2248 H 0 0 0 0 0 0 1.7123 7.0728 1.1826 H 0 0 0 0 0 0 3.3441 7.3311 1.7535 H 0 0 0 0 0 0 2.1474 8.1165 3.8828 H 0 0 0 0 0 0 1.3983 7.3887 6.1270 H 0 0 0 0 0 0 0.9427 4.9897 6.5780 H 0 0 0 0 0 0 1.2425 3.3052 4.7917 H 0 0 0 0 0 0 1.2525 2.9742 2.3023 H 0 0 0 0 0 0 2.9971 3.1639 2.4114 H 0 0 0 0 0 0 3.2177 -0.0680 1.3936 H 0 0 0 0 0 0 2.0939 4.2813 0.8396 N 0 3 2 0 0 0 1.1809 4.6847 0.6949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 47 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 47 1 0 0 0 27 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04120717 > 10_R_47_8_12_11 > 47_R_10_26_18_48 > 13.2039 > 0.00011509 > 1 > 10_R_47_8_12_11 > 47_R_10_26_18_48 > 10_R_47_8_12_11 > 47_R_10_26_18_48 > ZINC04120717-3449 $$$$ ZINC04120859 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 5.5704 -0.5455 6.4396 C 0 0 0 0 0 0 4.8718 0.0126 5.2501 C 0 0 0 0 0 0 4.3328 1.2826 5.2236 N 0 0 0 0 0 0 3.8154 1.3816 4.0341 C 0 0 0 0 0 0 4.0646 0.2003 3.4107 N 0 0 0 0 0 0 4.7378 -0.7017 4.1271 N 0 0 0 0 0 0 3.6362 0.0623 2.1590 C 0 0 0 0 0 0 2.9686 1.2081 1.6491 C 0 0 0 0 0 0 2.9405 2.4721 2.9236 S 0 0 0 0 0 0 2.4054 1.1854 0.2294 C 0 0 1 0 0 0 2.2331 0.1417 -0.0403 H 0 0 0 0 0 0 1.0483 1.8830 0.1742 C 0 0 0 0 0 0 -0.1243 1.1270 -0.0449 C 0 0 0 0 0 0 -1.3796 1.7609 -0.1264 C 0 0 0 0 0 0 -1.4836 3.1663 0.0093 C 0 0 0 0 0 0 -0.3121 3.9149 0.2295 C 0 0 0 0 0 0 0.9438 3.2860 0.3131 C 0 0 0 0 0 0 -2.6642 3.8695 -0.0599 O 0 0 0 0 0 0 -3.8754 3.1426 -0.2131 C 0 0 0 0 0 0 2.8276 1.6180 -2.1942 C 0 0 0 0 0 0 3.6016 2.5577 -3.1279 C 0 0 0 0 0 0 5.1022 2.4444 -2.9398 C 0 0 0 0 0 0 5.9667 2.9782 -3.9174 C 0 0 0 0 0 0 7.3611 2.9079 -3.7417 C 0 0 0 0 0 0 7.8964 2.3070 -2.5877 C 0 0 0 0 0 0 7.0380 1.7737 -1.6079 C 0 0 0 0 0 0 5.6386 1.8390 -1.7770 C 0 0 0 0 0 0 4.7317 1.2380 -0.7124 C 0 0 0 0 0 0 3.8641 -1.0514 1.4088 O 0 0 0 0 0 0 6.6038 -0.7871 6.1921 H 0 0 0 0 0 0 5.5700 0.1750 7.2579 H 0 0 0 0 0 0 5.0711 -1.4530 6.7789 H 0 0 0 0 0 0 -0.0821 0.0513 -0.1478 H 0 0 0 0 0 0 -2.2536 1.1477 -0.2917 H 0 0 0 0 0 0 -0.3893 4.9879 0.3424 H 0 0 0 0 0 0 1.8120 3.9022 0.4970 H 0 0 0 0 0 0 -3.8956 2.5946 -1.1560 H 0 0 0 0 0 0 -4.0318 2.4477 0.6132 H 0 0 0 0 0 0 -4.7142 3.8388 -0.2199 H 0 0 0 0 0 0 2.9370 0.5834 -2.5260 H 0 0 0 0 0 0 1.7670 1.8563 -2.2802 H 0 0 0 0 0 0 3.3481 2.3403 -4.1674 H 0 0 0 0 0 0 3.3120 3.5951 -2.9510 H 0 0 0 0 0 0 5.5712 3.4487 -4.8075 H 0 0 0 0 0 0 8.0229 3.3168 -4.4931 H 0 0 0 0 0 0 8.9689 2.2540 -2.4580 H 0 0 0 0 0 0 7.4701 1.3094 -0.7318 H 0 0 0 0 0 0 5.1679 1.4730 0.2592 H 0 0 0 0 0 0 4.7477 0.1522 -0.8226 H 0 0 0 0 0 0 4.2604 -1.7042 1.9835 H 0 0 0 0 0 0 3.3342 1.7450 -0.7991 N 0 3 2 0 0 0 3.3902 2.7346 -0.6116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 51 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 51 1 0 0 0 29 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04120859 > 10_R_51_8_12_11 > 51_R_10_28_20_52 > 14.3913 > 0.000101646 > 1 > 10_R_51_8_12_11 > 51_R_10_28_20_52 > 10_R_51_8_12_11 > 51_R_10_28_20_52 > ZINC04120859-3450 $$$$ ZINC04121036 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 5.4158 0.5096 6.5432 C 0 0 0 0 0 0 4.6849 0.8885 5.3036 C 0 0 0 0 0 0 3.8665 1.9966 5.2240 N 0 0 0 0 0 0 3.4194 1.9726 4.0025 C 0 0 0 0 0 0 3.9782 0.8819 3.4141 N 0 0 0 0 0 0 4.7947 0.1622 4.1856 N 0 0 0 0 0 0 3.6755 0.6474 2.1401 C 0 0 0 0 0 0 2.7948 1.6056 1.5759 C 0 0 0 0 0 0 2.3861 2.8280 2.8230 S 0 0 0 0 0 0 2.3406 1.4617 0.1288 C 0 0 1 0 0 0 2.3922 0.4064 -0.1455 H 0 0 0 0 0 0 0.9135 1.8985 0.0271 C 0 0 0 0 0 0 -0.2839 1.2384 0.0355 C 0 0 0 0 0 0 -1.2887 2.2338 -0.1157 C 0 0 0 0 0 0 -0.6325 3.4277 -0.2108 C 0 0 0 0 0 0 0.7142 3.2392 -0.1351 O 0 0 0 0 0 0 2.8303 1.9691 -2.2593 C 0 0 0 0 0 0 3.3935 3.0791 -3.1558 C 0 0 0 0 0 0 4.8543 3.3627 -2.8628 C 0 0 0 0 0 0 5.6209 4.0913 -3.7953 C 0 0 0 0 0 0 6.9694 4.3875 -3.5237 C 0 0 0 0 0 0 7.5557 3.9596 -2.3184 C 0 0 0 0 0 0 6.7947 3.2333 -1.3833 C 0 0 0 0 0 0 5.4421 2.9309 -1.6483 C 0 0 0 0 0 0 4.6463 2.1275 -0.6286 C 0 0 0 0 0 0 4.1996 -0.3819 1.4189 O 0 0 0 0 0 0 5.1960 1.2116 7.3480 H 0 0 0 0 0 0 5.1198 -0.4886 6.8655 H 0 0 0 0 0 0 6.4909 0.5143 6.3644 H 0 0 0 0 0 0 -0.4299 0.1721 0.1458 H 0 0 0 0 0 0 -2.3617 2.0962 -0.1452 H 0 0 0 0 0 0 -0.9609 4.4528 -0.3271 H 0 0 0 0 0 0 3.2386 1.0011 -2.5572 H 0 0 0 0 0 0 1.7531 1.9114 -2.4212 H 0 0 0 0 0 0 3.2797 2.8029 -4.2059 H 0 0 0 0 0 0 2.8305 4.0038 -3.0169 H 0 0 0 0 0 0 5.1834 4.4327 -4.7238 H 0 0 0 0 0 0 7.5563 4.9456 -4.2404 H 0 0 0 0 0 0 8.5929 4.1887 -2.1146 H 0 0 0 0 0 0 7.2663 2.9080 -0.4660 H 0 0 0 0 0 0 4.9235 2.4905 0.3619 H 0 0 0 0 0 0 4.9620 1.0848 -0.6946 H 0 0 0 0 0 0 4.7035 -0.9253 2.0223 H 0 0 0 0 0 0 3.1762 2.2338 -0.8362 N 0 3 2 0 0 0 2.9322 3.1996 -0.6651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 44 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 44 1 0 0 0 26 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04121036 > 10_R_44_8_12_11 > 44_R_10_25_17_45 > 1.6535 > 8.12671e-05 > 1 > 10_R_44_8_12_11 > 44_R_10_25_17_45 > 10_R_44_8_12_11 > 44_R_10_25_17_45 > ZINC04121036-3451 $$$$ ZINC04122115 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.7240 -0.2047 -0.2026 C 0 0 0 0 0 0 2.5774 1.2040 -0.0920 O 0 0 0 0 0 0 1.3051 1.7297 -0.0979 C 0 0 0 0 0 0 0.1228 0.9594 -0.2093 C 0 0 0 0 0 0 -1.1362 1.5883 -0.2059 C 0 0 0 0 0 0 -1.2318 2.9883 -0.0920 C 0 0 0 0 0 0 -0.0601 3.7743 0.0202 C 0 0 0 0 0 0 1.1972 3.1291 0.0156 C 0 0 0 0 0 0 -0.1040 5.2567 0.1431 C 0 0 0 0 0 0 0.8974 5.9628 0.2447 O 0 0 0 0 0 0 -1.4802 5.9376 0.1393 C 0 0 0 0 0 0 -1.3745 7.4739 0.2777 C 0 0 0 0 0 0 -3.4774 8.0211 -0.9698 C 0 0 0 0 0 0 -4.1331 9.3823 -1.2197 C 0 0 0 0 0 0 -3.1048 10.3408 -0.6287 C 0 0 2 0 0 0 -2.2681 10.3954 -1.3290 H 0 0 0 0 0 0 -2.6234 9.6001 0.6213 C 0 0 0 0 0 0 -3.5844 11.7595 -0.3671 C 0 0 0 0 0 0 -4.7344 12.0056 0.4178 C 0 0 0 0 0 0 -5.1614 13.3260 0.6570 C 0 0 0 0 0 0 -4.4440 14.4086 0.1152 C 0 0 0 0 0 0 -3.2992 14.1707 -0.6676 C 0 0 0 0 0 0 -2.8704 12.8513 -0.9084 C 0 0 0 0 0 0 2.3154 -0.5758 -1.1434 H 0 0 0 0 0 0 3.7838 -0.4587 -0.1815 H 0 0 0 0 0 0 2.2451 -0.7224 0.6296 H 0 0 0 0 0 0 0.1560 -0.1161 -0.2983 H 0 0 0 0 0 0 -2.0307 0.9874 -0.2913 H 0 0 0 0 0 0 -2.2166 3.4293 -0.0932 H 0 0 0 0 0 0 2.1070 3.7083 0.1003 H 0 0 0 0 0 0 -1.9803 5.6680 -0.7909 H 0 0 0 0 0 0 -2.0637 5.5216 0.9608 H 0 0 0 0 0 0 -0.8542 7.7068 1.2099 H 0 0 0 0 0 0 -0.7607 7.8875 -0.5262 H 0 0 0 0 0 0 -2.8122 7.7931 -1.8057 H 0 0 0 0 0 0 -4.2115 7.2159 -0.9092 H 0 0 0 0 0 0 -5.0816 9.4406 -0.6840 H 0 0 0 0 0 0 -4.3369 9.5769 -2.2742 H 0 0 0 0 0 0 -3.3007 9.7849 1.4569 H 0 0 0 0 0 0 -1.6325 9.9358 0.9342 H 0 0 0 0 0 0 -5.3064 11.1953 0.8444 H 0 0 0 0 0 0 -6.0424 13.5137 1.2549 H 0 0 0 0 0 0 -4.7733 15.4223 0.2974 H 0 0 0 0 0 0 -2.7515 15.0042 -1.0852 H 0 0 0 0 0 0 -1.9895 12.6951 -1.5149 H 0 0 0 0 0 0 -2.6968 8.1530 0.2915 N 0 3 2 0 0 0 -3.2427 7.7371 1.0346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04122115 > 15_S_17_18_14_16 > 46_S_17_12_13_47 > 59.344 > 8.45052e-05 > 1 > 15_S_17_18_14_16 > 46_S_17_12_13_47 > 15_S_17_18_14_16 > 46_S_17_12_13_47 > ZINC04122115-3452 $$$$ ZINC04122127 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.0879 10.5637 -5.5810 C 0 0 0 0 0 0 3.1599 9.8726 -4.9551 O 0 0 0 0 0 0 2.8882 8.7624 -4.1819 C 0 0 0 0 0 0 1.5652 8.3444 -3.8822 C 0 0 0 0 0 0 1.3114 7.2238 -3.0589 C 0 0 0 0 0 0 2.4061 6.5094 -2.5234 C 0 0 0 0 0 0 3.7215 6.9136 -2.8152 C 0 0 0 0 0 0 3.9787 8.0280 -3.6446 C 0 0 0 0 0 0 5.3827 8.3949 -3.9212 N 0 3 0 0 0 0 6.1924 8.2348 -3.0124 O 0 0 0 0 0 0 5.6841 8.7822 -5.0444 O 0 5 0 0 0 0 -0.1009 6.8375 -2.7800 C 0 0 0 0 0 0 -1.0704 7.4392 -3.2370 O 0 0 0 0 0 0 -0.3521 5.6239 -1.8725 C 0 0 0 0 0 0 -1.8591 5.3495 -1.6590 C 0 0 0 0 0 0 -3.5628 3.7689 -0.7490 C 0 0 0 0 0 0 -3.8767 3.4434 0.7203 C 0 0 0 0 0 0 -2.5002 3.2591 1.3563 C 0 0 1 0 0 0 -2.1563 2.2504 1.1172 H 0 0 0 0 0 0 -1.6378 4.2519 0.5792 C 0 0 0 0 0 0 -2.4397 3.4296 2.8658 C 0 0 0 0 0 0 -2.8824 4.6229 3.4820 C 0 0 0 0 0 0 -2.8120 4.7682 4.8808 C 0 0 0 0 0 0 -2.2999 3.7246 5.6737 C 0 0 0 0 0 0 -1.8595 2.5337 5.0673 C 0 0 0 0 0 0 -1.9290 2.3858 3.6688 C 0 0 0 0 0 0 2.4917 11.3708 -6.1923 H 0 0 0 0 0 0 1.5178 9.9073 -6.2399 H 0 0 0 0 0 0 1.4188 11.0130 -4.8461 H 0 0 0 0 0 0 0.7188 8.8878 -4.2763 H 0 0 0 0 0 0 2.2713 5.6483 -1.8866 H 0 0 0 0 0 0 4.5557 6.3617 -2.4045 H 0 0 0 0 0 0 0.1406 5.8146 -0.9190 H 0 0 0 0 0 0 0.1308 4.7585 -2.3268 H 0 0 0 0 0 0 -2.3344 5.1968 -2.6309 H 0 0 0 0 0 0 -2.3420 6.2242 -1.2167 H 0 0 0 0 0 0 -3.7274 2.8960 -1.3832 H 0 0 0 0 0 0 -4.2248 4.5590 -1.1103 H 0 0 0 0 0 0 -4.5178 2.5685 0.8427 H 0 0 0 0 0 0 -4.4000 4.2895 1.1684 H 0 0 0 0 0 0 -1.7979 5.2646 0.9548 H 0 0 0 0 0 0 -0.5731 4.0297 0.6669 H 0 0 0 0 0 0 -3.2846 5.4390 2.9003 H 0 0 0 0 0 0 -3.1539 5.6795 5.3516 H 0 0 0 0 0 0 -2.2486 3.8355 6.7480 H 0 0 0 0 0 0 -1.4706 1.7318 5.6796 H 0 0 0 0 0 0 -1.5879 1.4596 3.2284 H 0 0 0 0 0 0 -2.1262 4.1549 -0.8157 N 0 3 2 0 0 0 -1.6538 3.3648 -1.2349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 3 9 1 11 -1 48 1 M END > ZINC04122127 > 18_R_20_21_17_19 > 48_S_20_15_16_49 > 83.2382 > 5.92626e-05 > 1 > 18_R_20_21_17_19 > 48_S_20_15_16_49 > 18_R_20_21_17_19 > 48_S_20_15_16_49 > ZINC04122127-3453 $$$$ ZINC04122134 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.9716 -5.3815 -3.1833 C 0 0 0 0 0 0 5.6075 -5.3721 -1.6872 C 0 0 2 0 0 0 4.7234 -6.0053 -1.5858 H 0 0 0 0 0 0 5.2631 -3.9686 -1.1550 C 0 0 0 0 0 0 7.0128 -4.7316 0.2113 C 0 0 0 0 0 0 6.6668 -5.9166 -0.6990 C 0 0 2 0 0 0 6.1507 -6.6405 -0.0643 H 0 0 0 0 0 0 7.8744 -6.6472 -1.2788 C 0 0 0 0 0 0 7.9479 -8.0545 -1.1761 C 0 0 0 0 0 0 9.0538 -8.7516 -1.6990 C 0 0 0 0 0 0 10.0955 -8.0490 -2.3316 C 0 0 0 0 0 0 10.0294 -6.6482 -2.4437 C 0 0 0 0 0 0 8.9248 -5.9490 -1.9206 C 0 0 0 0 0 0 5.9819 -2.5459 0.7780 C 0 0 0 0 0 0 4.6581 -1.7723 0.9728 C 0 0 0 0 0 0 4.8801 -0.3783 1.5771 C 0 0 0 0 0 0 6.0305 -0.0250 1.8283 O 0 0 0 0 0 0 3.6837 0.4717 1.8256 C 0 0 0 0 0 0 2.3706 0.0391 1.5174 C 0 0 0 0 0 0 1.2665 0.8755 1.7747 C 0 0 0 0 0 0 1.4539 2.1487 2.3422 C 0 0 0 0 0 0 2.7662 2.5999 2.6327 C 0 0 0 0 0 0 3.8656 1.7572 2.3850 C 0 0 0 0 0 0 2.9924 3.8482 3.1637 O 0 0 0 0 0 0 1.8919 4.7451 3.0519 C 0 0 0 0 0 0 0.5990 4.0283 3.4723 C 0 0 0 0 0 0 0.3533 2.9337 2.5948 O 0 0 0 0 0 0 6.8343 -4.7519 -3.4027 H 0 0 0 0 0 0 6.2050 -6.3906 -3.5278 H 0 0 0 0 0 0 5.1420 -5.0211 -3.7931 H 0 0 0 0 0 0 4.1912 -3.7679 -1.1967 H 0 0 0 0 0 0 5.7619 -3.2089 -1.7611 H 0 0 0 0 0 0 7.8244 -4.1358 -0.2088 H 0 0 0 0 0 0 7.3230 -5.0516 1.2076 H 0 0 0 0 0 0 7.1595 -8.6194 -0.6991 H 0 0 0 0 0 0 9.1044 -9.8286 -1.6180 H 0 0 0 0 0 0 10.9432 -8.5856 -2.7348 H 0 0 0 0 0 0 10.8287 -6.1128 -2.9371 H 0 0 0 0 0 0 8.8995 -4.8763 -2.0376 H 0 0 0 0 0 0 6.6557 -1.9824 0.1281 H 0 0 0 0 0 0 6.4893 -2.6314 1.7418 H 0 0 0 0 0 0 3.9902 -2.3232 1.6354 H 0 0 0 0 0 0 4.1459 -1.6429 0.0195 H 0 0 0 0 0 0 2.1760 -0.9304 1.0861 H 0 0 0 0 0 0 0.2642 0.5425 1.5459 H 0 0 0 0 0 0 4.8571 2.1170 2.6242 H 0 0 0 0 0 0 2.0732 5.6086 3.6922 H 0 0 0 0 0 0 1.8159 5.1128 2.0276 H 0 0 0 0 0 0 0.6712 3.6702 4.5003 H 0 0 0 0 0 0 -0.2474 4.7139 3.4280 H 0 0 0 0 0 0 5.7841 -3.9131 0.2312 N 0 3 1 0 0 0 5.1287 -4.4053 0.8233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 2 4 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04122134 > 2_S_4_6_1_3 > 6_S_5_8_2_7 > 51_S_5_4_14_52 > 68.0212 > 0.000103871 > 1 > 2_S_4_6_1_3 > 6_S_5_8_2_7 > 51_S_5_4_14_52 > 2_S_4_6_1_3 > 6_S_5_8_2_7 > 51_S_5_4_14_52 > ZINC04122134-3454 $$$$ ZINC04122271 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 1.3179 3.7981 -1.2606 C 0 0 0 0 0 0 0.9835 3.5397 0.2159 C 0 0 1 0 0 0 0.0291 4.0217 0.4401 H 0 0 0 0 0 0 0.8287 2.0506 0.4869 C 0 0 0 0 0 0 -0.4605 1.4877 0.6032 C 0 0 0 0 0 0 -0.6154 0.1097 0.8509 C 0 0 0 0 0 0 0.5182 -0.7151 0.9798 C 0 0 0 0 0 0 1.8070 -0.1623 0.8572 C 0 0 0 0 0 0 1.9628 1.2155 0.6098 C 0 0 0 0 0 0 2.0014 4.1216 1.0779 N 0 0 0 0 0 0 2.0384 5.3818 1.5182 C 0 0 0 0 0 0 1.2248 6.2645 1.2294 O 0 0 0 0 0 0 3.2162 5.6898 2.4696 C 0 0 0 0 0 0 4.0120 4.8119 2.8087 O 0 0 0 0 0 0 3.2514 6.9672 2.8691 N 0 0 0 0 0 0 4.1874 7.4968 3.6970 N 0 0 0 0 0 0 4.0776 8.7057 4.1203 C 0 0 0 0 0 0 2.9307 9.6480 3.8257 C 0 0 0 0 0 0 2.3778 10.2335 5.1440 C 0 0 0 0 0 0 4.5319 9.8420 6.2978 C 0 0 0 0 0 0 5.1525 9.2570 5.0134 C 0 0 0 0 0 0 2.9020 11.4439 7.2335 C 0 0 0 0 0 0 0.5437 3.3879 -1.9099 H 0 0 0 0 0 0 1.3884 4.8657 -1.4710 H 0 0 0 0 0 0 2.2639 3.3364 -1.5448 H 0 0 0 0 0 0 -1.3388 2.1089 0.5026 H 0 0 0 0 0 0 -1.6045 -0.3163 0.9395 H 0 0 0 0 0 0 0.3989 -1.7727 1.1672 H 0 0 0 0 0 0 2.6765 -0.7976 0.9484 H 0 0 0 0 0 0 2.9582 1.6216 0.5040 H 0 0 0 0 0 0 2.7242 3.5162 1.4450 H 0 0 0 0 0 0 2.5251 7.5635 2.4957 H 0 0 0 0 0 0 3.2897 10.4535 3.1834 H 0 0 0 0 0 0 2.1180 9.1712 3.2773 H 0 0 0 0 0 0 1.8581 9.4491 5.6995 H 0 0 0 0 0 0 1.6294 10.9939 4.9133 H 0 0 0 0 0 0 4.1347 9.0309 6.9127 H 0 0 0 0 0 0 5.3148 10.3213 6.8886 H 0 0 0 0 0 0 5.8804 8.4829 5.2675 H 0 0 0 0 0 0 5.7074 10.0278 4.4767 H 0 0 0 0 0 0 3.6924 11.9284 7.8095 H 0 0 0 0 0 0 2.1609 12.2074 6.9907 H 0 0 0 0 0 0 2.4235 10.7026 7.8764 H 0 0 0 0 0 0 3.4466 10.8206 6.0030 N 0 3 2 0 0 0 3.8697 11.5716 5.4725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 44 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04122271 > 2_S_10_4_1_3 > 27.8901 > 0.000124354 > 1 > 2_S_10_4_1_3 > 44_S_19_20_22_45 > 2_S_10_4_1_3 > 44_S_19_20_22_45 > ZINC04122271-3455 $$$$ ZINC04122276 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.9008 -0.5996 -2.3604 C 0 0 0 0 0 0 6.8434 1.3345 -1.2469 C 0 0 0 0 0 0 5.9516 1.8044 -0.0801 C 0 0 0 0 0 0 4.6338 1.0835 -0.1081 C 0 0 0 0 0 0 3.5508 1.7759 -0.0803 N 0 0 0 0 0 0 2.3403 1.1625 -0.0806 N 0 0 0 0 0 0 1.1609 1.7911 -0.1669 C 0 0 0 0 0 0 1.0050 3.0092 -0.2759 O 0 0 0 0 0 0 -0.0475 0.8291 -0.1400 C 0 0 0 0 0 0 0.1461 -0.3909 -0.1242 O 0 0 0 0 0 0 -1.2285 1.4630 -0.1489 N 0 0 0 0 0 0 -2.5527 0.9424 -0.1770 C 0 0 0 0 0 0 -2.8452 -0.3811 0.2347 C 0 0 0 0 0 0 -4.1662 -0.8627 0.2172 C 0 0 0 0 0 0 -5.2152 -0.0285 -0.2041 C 0 0 0 0 0 0 -4.9466 1.2938 -0.6074 C 0 0 0 0 0 0 -3.6149 1.7900 -0.5957 C 0 0 0 0 0 0 -3.3847 3.1262 -1.0110 C 0 0 0 0 0 0 -4.4536 3.9454 -1.4229 C 0 0 0 0 0 0 -5.7670 3.4433 -1.4281 C 0 0 0 0 0 0 -6.0125 2.1194 -1.0217 C 0 0 0 0 0 0 4.7200 -0.4251 -0.1948 C 0 0 0 0 0 0 5.6570 -0.8347 -1.3526 C 0 0 0 0 0 0 8.8842 -0.1390 -2.2506 H 0 0 0 0 0 0 8.0420 -1.6813 -2.3267 H 0 0 0 0 0 0 7.5167 -0.3408 -3.3490 H 0 0 0 0 0 0 6.4240 1.6886 -2.1916 H 0 0 0 0 0 0 7.8280 1.7966 -1.1547 H 0 0 0 0 0 0 5.8034 2.8855 -0.1332 H 0 0 0 0 0 0 6.4463 1.6147 0.8735 H 0 0 0 0 0 0 2.2953 0.1554 0.0012 H 0 0 0 0 0 0 -1.1314 2.4680 -0.2098 H 0 0 0 0 0 0 -2.0714 -1.0488 0.5808 H 0 0 0 0 0 0 -4.3760 -1.8743 0.5331 H 0 0 0 0 0 0 -6.2273 -0.4075 -0.2118 H 0 0 0 0 0 0 -2.3930 3.5506 -1.0274 H 0 0 0 0 0 0 -4.2658 4.9623 -1.7368 H 0 0 0 0 0 0 -6.5868 4.0726 -1.7441 H 0 0 0 0 0 0 -7.0248 1.7416 -1.0291 H 0 0 0 0 0 0 5.1055 -0.8129 0.7494 H 0 0 0 0 0 0 3.7489 -0.9001 -0.3358 H 0 0 0 0 0 0 5.1769 -0.6045 -2.3067 H 0 0 0 0 0 0 5.7996 -1.9168 -1.3336 H 0 0 0 0 0 0 6.9803 -0.1494 -1.2883 N 0 3 1 0 0 0 7.4114 -0.4255 -0.4152 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04122276 > 47.5838 > 9.73582e-05 > 1 > 44_S_23_2_1_45 > 44_S_23_2_1_45 > ZINC04122276-3456 $$$$ ZINC04123207 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.0783 3.7768 -1.3298 C 0 0 0 0 0 0 1.3059 3.1017 -1.1935 C 0 0 0 0 0 0 1.3285 1.7556 -0.7815 C 0 0 0 0 0 0 0.1201 1.0810 -0.4997 C 0 0 0 0 0 0 -1.1101 1.7590 -0.6466 C 0 0 0 0 0 0 -1.1288 3.1051 -1.0595 C 0 0 0 0 0 0 0.1405 -0.3624 -0.0345 C 0 0 0 0 0 0 1.0606 0.1023 2.2258 C 0 0 0 0 0 0 0.7927 0.0190 3.7420 C 0 0 0 0 0 0 0.3127 -1.3005 4.1497 N 0 0 0 0 0 0 -0.7745 -1.8688 3.3618 C 0 0 0 0 0 0 -0.4428 -1.8271 1.8608 C 0 0 0 0 0 0 0.8054 -1.9422 5.2395 C 0 0 0 0 0 0 -0.0675 -2.1460 6.3325 C 0 0 0 0 0 0 0.3680 -2.7688 7.5251 C 0 0 0 0 0 0 1.7124 -3.1906 7.6096 C 0 0 0 0 0 0 2.5899 -3.0059 6.5259 C 0 0 0 0 0 0 2.1523 -2.3994 5.3296 C 0 0 0 0 0 0 3.1087 -2.2872 4.2114 N 0 3 0 0 0 0 4.2435 -1.9044 4.4690 O 0 0 0 0 0 0 2.7266 -2.5767 3.0790 O 0 5 0 0 0 0 -0.4817 -2.9523 8.5649 N 0 0 0 0 0 0 -1.8391 -2.4206 8.6644 C 0 0 0 0 0 0 -2.2898 -2.6379 10.1075 C 0 0 0 0 0 0 -1.5000 -3.8652 10.5340 C 0 0 0 0 0 0 -0.1809 -3.7053 9.7812 C 0 0 0 0 0 0 0.0625 4.8090 -1.6527 H 0 0 0 0 0 0 2.2298 3.6195 -1.4137 H 0 0 0 0 0 0 2.2821 1.2535 -0.6912 H 0 0 0 0 0 0 -2.0506 1.2604 -0.4579 H 0 0 0 0 0 0 -2.0691 3.6263 -1.1789 H 0 0 0 0 0 0 -0.6515 -0.8941 -0.5654 H 0 0 0 0 0 0 1.0784 -0.8441 -0.3188 H 0 0 0 0 0 0 1.9772 -0.4326 1.9763 H 0 0 0 0 0 0 1.2384 1.1461 1.9636 H 0 0 0 0 0 0 0.0414 0.7573 4.0287 H 0 0 0 0 0 0 1.6970 0.2863 4.2932 H 0 0 0 0 0 0 -1.6923 -1.3160 3.5706 H 0 0 0 0 0 0 -0.9611 -2.9011 3.6673 H 0 0 0 0 0 0 -1.3051 -2.1811 1.2933 H 0 0 0 0 0 0 0.3783 -2.5141 1.6454 H 0 0 0 0 0 0 -1.0872 -1.8032 6.2525 H 0 0 0 0 0 0 2.0924 -3.6616 8.5044 H 0 0 0 0 0 0 3.6121 -3.3469 6.6081 H 0 0 0 0 0 0 -1.8822 -1.3628 8.4009 H 0 0 0 0 0 0 -2.4871 -2.9693 7.9793 H 0 0 0 0 0 0 -3.3685 -2.7670 10.2028 H 0 0 0 0 0 0 -1.9976 -1.7827 10.7186 H 0 0 0 0 0 0 -2.0105 -4.7684 10.1969 H 0 0 0 0 0 0 -1.3669 -3.9369 11.6141 H 0 0 0 0 0 0 0.2602 -4.6784 9.5599 H 0 0 0 0 0 0 0.5324 -3.1397 10.3832 H 0 0 0 0 0 0 -0.0684 -0.4549 1.4312 N 0 3 0 0 0 0 -0.8625 0.1311 1.6419 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 53 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 3 19 1 21 -1 53 1 M END > ZINC04123207 > 88.7561 > 0.000113639 > 1 > ZINC04123207-3457 $$$$ ZINC04123393 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.6063 7.8191 1.5024 C 0 0 0 0 0 0 -2.5437 8.1934 0.4445 C 0 0 0 0 0 0 -1.2980 7.2795 0.5521 C 0 0 0 0 0 0 -1.5293 5.8717 -0.0142 C 0 0 0 0 0 0 -1.9692 6.0025 -1.4816 C 0 0 0 0 0 0 -3.2398 6.8676 -1.6619 C 0 0 0 0 0 0 -4.5060 6.0958 -1.2270 C 0 0 0 0 0 0 -3.3991 7.1866 -3.1621 C 0 0 0 0 0 0 -0.3163 5.0761 0.0996 N 0 0 0 0 0 0 -0.1338 3.7354 0.0245 C 0 0 0 0 0 0 -1.2709 2.9107 -0.1353 C 0 0 0 0 0 0 -1.1478 1.5184 -0.2214 C 0 0 0 0 0 0 0.1199 0.9287 -0.1467 C 0 0 0 0 0 0 1.2799 1.7207 0.0174 C 0 0 0 0 0 0 1.1715 3.1427 0.1075 C 0 0 0 0 0 0 2.4249 3.9721 0.2863 C 0 0 0 0 0 0 2.3930 5.2054 0.3624 O 0 0 0 0 0 0 3.7264 3.2481 0.3692 C 0 0 0 0 0 0 4.9173 3.9948 0.5462 C 0 0 0 0 0 0 6.1663 3.3519 0.6288 C 0 0 0 0 0 0 6.2405 1.9520 0.5352 C 0 0 0 0 0 0 5.0655 1.1988 0.3593 C 0 0 0 0 0 0 3.8037 1.8352 0.2752 C 0 0 0 0 0 0 2.5873 1.0005 0.0893 C 0 0 0 0 0 0 2.6561 -0.2251 -0.0017 O 0 0 0 0 0 0 -2.1066 9.6425 0.7390 C 0 0 0 0 0 0 -3.2371 8.0224 2.5096 H 0 0 0 0 0 0 -4.5259 8.3940 1.3838 H 0 0 0 0 0 0 -3.8705 6.7647 1.5013 H 0 0 0 0 0 0 -0.9821 7.2082 1.5954 H 0 0 0 0 0 0 -0.4578 7.7361 0.0245 H 0 0 0 0 0 0 -2.3061 5.3812 0.5727 H 0 0 0 0 0 0 -1.1436 6.4309 -2.0539 H 0 0 0 0 0 0 -2.1333 5.0144 -1.9155 H 0 0 0 0 0 0 -5.4002 6.7200 -1.2596 H 0 0 0 0 0 0 -4.6898 5.2493 -1.8914 H 0 0 0 0 0 0 -4.4344 5.6681 -0.2301 H 0 0 0 0 0 0 -2.5468 7.7410 -3.5590 H 0 0 0 0 0 0 -3.4798 6.2726 -3.7543 H 0 0 0 0 0 0 -4.2964 7.7741 -3.3645 H 0 0 0 0 0 0 0.5545 5.5856 0.2636 H 0 0 0 0 0 0 -2.2651 3.3240 -0.1927 H 0 0 0 0 0 0 -2.0255 0.8993 -0.3424 H 0 0 0 0 0 0 0.1938 -0.1494 -0.2144 H 0 0 0 0 0 0 4.8837 5.0733 0.6212 H 0 0 0 0 0 0 7.0682 3.9323 0.7645 H 0 0 0 0 0 0 7.1984 1.4546 0.5985 H 0 0 0 0 0 0 5.1408 0.1215 0.2896 H 0 0 0 0 0 0 -1.3563 9.9997 0.0315 H 0 0 0 0 0 0 -2.9460 10.3396 0.7074 H 0 0 0 0 0 0 -1.6633 9.7273 1.7335 H 0 0 0 0 0 0 -3.1074 8.1681 -0.9388 N 0 3 0 0 0 0 -2.4680 8.7169 -1.4959 H 0 0 0 0 0 0 -3.9972 8.6460 -0.9454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 52 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC04123393 > 97.5365 > 6.5348e-05 > 1 > ZINC04123393-3458 $$$$ ZINC04123418 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.9948 -0.6029 -0.6958 C 0 0 0 0 0 0 0.7429 0.8700 -0.3429 C 0 0 0 0 0 0 -0.4720 1.4340 -1.1002 C 0 0 0 0 0 0 -0.7006 2.9197 -0.7722 C 0 0 0 0 0 0 1.7113 3.2236 -0.3162 C 0 0 0 0 0 0 1.9774 1.7414 -0.6340 C 0 0 0 0 0 0 0.3165 5.1827 -0.9273 C 0 0 0 0 0 0 -0.5071 5.7039 -2.0936 C 0 0 0 0 0 0 -1.5652 6.6041 -1.8707 C 0 0 0 0 0 0 -2.3280 7.1115 -2.9479 C 0 0 0 0 0 0 -2.0090 6.7165 -4.2738 C 0 0 0 0 0 0 -2.7113 7.2015 -5.3999 C 0 0 0 0 0 0 -2.3370 6.7519 -6.6782 C 0 0 0 0 0 0 -1.2793 5.8368 -6.7986 C 0 0 0 0 0 0 -0.5979 5.3646 -5.7369 N 0 0 0 0 0 0 -0.9515 5.8016 -4.5092 C 0 0 0 0 0 0 -0.2199 5.2963 -3.4128 C 0 0 0 0 0 0 0.7708 4.3912 -3.6857 O 0 0 0 0 0 0 -3.4618 8.0894 -2.6599 C 0 0 0 0 0 0 -3.7369 8.1888 -1.2726 O 0 0 0 0 0 0 -4.7352 9.1511 -0.9684 C 0 0 0 0 0 0 -5.0281 9.1913 0.5186 C 0 0 0 0 0 0 -5.2066 7.9882 1.2331 C 0 0 0 0 0 0 -5.4976 8.0179 2.6113 C 0 0 0 0 0 0 -5.6140 9.2523 3.2792 C 0 0 0 0 0 0 -5.4420 10.4560 2.5684 C 0 0 0 0 0 0 -5.1524 10.4261 1.1900 C 0 0 0 0 0 0 1.8390 -1.0062 -0.1345 H 0 0 0 0 0 0 0.1271 -1.2209 -0.4601 H 0 0 0 0 0 0 1.2130 -0.7339 -1.7567 H 0 0 0 0 0 0 0.5331 0.9177 0.7278 H 0 0 0 0 0 0 -0.3308 1.3121 -2.1761 H 0 0 0 0 0 0 -1.3667 0.8618 -0.8473 H 0 0 0 0 0 0 -0.9839 3.0320 0.2759 H 0 0 0 0 0 0 -1.5393 3.2897 -1.3644 H 0 0 0 0 0 0 1.5650 3.3574 0.7572 H 0 0 0 0 0 0 2.5899 3.8098 -0.5917 H 0 0 0 0 0 0 2.8283 1.3885 -0.0482 H 0 0 0 0 0 0 2.2687 1.6358 -1.6811 H 0 0 0 0 0 0 -0.1475 5.4286 0.0295 H 0 0 0 0 0 0 1.2759 5.7017 -0.9605 H 0 0 0 0 0 0 -1.7947 6.9268 -0.8625 H 0 0 0 0 0 0 -3.5239 7.9069 -5.3104 H 0 0 0 0 0 0 -2.8524 7.1033 -7.5628 H 0 0 0 0 0 0 -0.9732 5.4753 -7.7703 H 0 0 0 0 0 0 0.7796 4.3563 -4.6488 H 0 0 0 0 0 0 -3.1878 9.0680 -3.0584 H 0 0 0 0 0 0 -4.3659 7.7589 -3.1737 H 0 0 0 0 0 0 -4.4130 10.1374 -1.3067 H 0 0 0 0 0 0 -5.6614 8.9126 -1.4937 H 0 0 0 0 0 0 -5.1234 7.0417 0.7196 H 0 0 0 0 0 0 -5.6379 7.0956 3.1562 H 0 0 0 0 0 0 -5.8409 9.2773 4.3357 H 0 0 0 0 0 0 -5.5369 11.4030 3.0805 H 0 0 0 0 0 0 -5.0278 11.3552 0.6526 H 0 0 0 0 0 0 0.5205 3.7211 -1.0504 N 0 3 0 0 0 0 0.7184 3.6326 -2.0497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 56 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 56 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 56 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04123418 > 5.69862 > 0.000121473 > 1 > ZINC04123418-3459 $$$$ ZINC04123419 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 7.6697 -5.4859 4.0381 C 0 0 0 0 0 0 6.5980 -5.9687 3.2639 C 0 0 0 0 0 0 6.1842 -5.2657 2.1163 C 0 0 0 0 0 0 6.8404 -4.0723 1.7419 C 0 0 0 0 0 0 7.9215 -3.5963 2.5161 C 0 0 0 0 0 0 8.3328 -4.3024 3.6629 C 0 0 0 0 0 0 6.3849 -3.2995 0.5192 C 0 0 0 0 0 0 5.4546 -1.1279 -0.1974 C 0 0 0 0 0 0 4.7043 0.1367 0.2593 C 0 0 0 0 0 0 3.4312 -0.2014 0.8953 N 0 0 0 0 0 0 3.5262 -1.1906 1.9698 C 0 0 0 0 0 0 4.2609 -2.4575 1.5030 C 0 0 0 0 0 0 2.2637 0.4058 0.5620 C 0 0 0 0 0 0 2.2365 1.7721 0.2203 C 0 0 0 0 0 0 1.0245 2.3941 -0.1278 C 0 0 0 0 0 0 -0.1990 1.6821 -0.1506 C 0 0 0 0 0 0 -0.1808 0.2938 0.1922 C 0 0 0 0 0 0 1.0496 -0.3155 0.5424 C 0 0 0 0 0 0 -1.2999 -0.4684 0.1831 N 0 0 0 0 0 0 -1.4407 -1.8783 0.5052 C 0 0 0 0 0 0 -0.9895 -2.9212 -0.4887 C 0 0 0 0 0 0 -2.4638 -2.6959 -0.2421 C 0 0 0 0 0 0 -1.4308 2.4190 -0.5399 N 0 3 0 0 0 0 -1.2940 3.4933 -1.1172 O 0 0 0 0 0 0 -2.5293 1.9427 -0.2678 O 0 5 0 0 0 0 7.9906 -6.0306 4.9159 H 0 0 0 0 0 0 6.1000 -6.8851 3.5508 H 0 0 0 0 0 0 5.3644 -5.6595 1.5314 H 0 0 0 0 0 0 8.4554 -2.6974 2.2409 H 0 0 0 0 0 0 9.1640 -3.9444 4.2554 H 0 0 0 0 0 0 5.8181 -3.9457 -0.1542 H 0 0 0 0 0 0 7.2766 -2.9894 -0.0291 H 0 0 0 0 0 0 4.9218 -1.5849 -1.0339 H 0 0 0 0 0 0 6.4412 -0.8463 -0.5696 H 0 0 0 0 0 0 4.5468 0.7805 -0.6083 H 0 0 0 0 0 0 5.3092 0.7117 0.9629 H 0 0 0 0 0 0 4.0614 -0.7357 2.8054 H 0 0 0 0 0 0 2.5456 -1.4538 2.3694 H 0 0 0 0 0 0 3.6505 -2.9899 0.7711 H 0 0 0 0 0 0 4.3823 -3.1248 2.3574 H 0 0 0 0 0 0 3.1356 2.3706 0.2376 H 0 0 0 0 0 0 1.0357 3.4455 -0.3776 H 0 0 0 0 0 0 1.0595 -1.3669 0.7800 H 0 0 0 0 0 0 -2.1757 0.0308 0.0279 H 0 0 0 0 0 0 -1.3140 -2.0764 1.5688 H 0 0 0 0 0 0 -0.5880 -2.5829 -1.4422 H 0 0 0 0 0 0 -0.5599 -3.8426 -0.1006 H 0 0 0 0 0 0 -3.0000 -3.4638 0.3129 H 0 0 0 0 0 0 -3.0343 -2.2114 -1.0327 H 0 0 0 0 0 0 5.5798 -2.1152 0.9058 N 0 3 0 0 0 0 6.0954 -1.6518 1.6396 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 50 51 1 0 0 0 M CHG 3 23 1 25 -1 50 1 M END > ZINC04123419 > 85.0942 > 4.96268e-05 > 1 > ZINC04123419-3460 $$$$ ZINC04123836 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.2721 0.8953 0.7952 C 0 0 0 0 0 0 -5.4242 2.0849 -1.2217 C 0 0 0 0 0 0 -6.2067 1.2855 -2.2444 C 0 0 0 0 0 0 -5.5431 0.3282 -3.0433 C 0 0 0 0 0 0 -6.2678 -0.4315 -3.9811 C 0 0 0 0 0 0 -7.6542 -0.2360 -4.1269 C 0 0 0 0 0 0 -8.3175 0.7226 -3.3379 C 0 0 0 0 0 0 -7.5966 1.4843 -2.3984 C 0 0 0 0 0 0 -3.9387 1.7571 0.7413 C 0 0 0 0 0 0 -2.6638 1.1666 0.1469 C 0 0 0 0 0 0 -2.7994 0.3115 -0.7274 O 0 0 0 0 0 0 -1.4871 1.6187 0.6046 N 0 0 0 0 0 0 -0.2117 1.1368 0.2229 C 0 0 0 0 0 0 0.3404 1.3086 -1.0752 C 0 0 0 0 0 0 1.6510 0.8028 -1.3177 C 0 0 0 0 0 0 2.4025 0.1962 -0.3749 N 0 0 0 0 0 0 1.8636 0.0806 0.8444 C 0 0 0 0 0 0 0.6013 0.5299 1.1938 C 0 0 0 0 0 0 0.3010 0.2394 2.6420 C 0 0 0 0 0 0 1.6458 -0.2891 3.2014 C 0 0 0 0 0 0 2.5784 -0.5640 1.9964 C 0 0 0 0 0 0 2.3388 0.9471 -2.6664 C 0 0 0 0 0 0 1.3884 1.3404 -3.8045 C 0 0 0 0 0 0 0.4388 2.4586 -3.3673 C 0 0 0 0 0 0 -0.4362 2.0065 -2.1902 C 0 0 0 0 0 0 -6.7154 1.7820 1.2508 H 0 0 0 0 0 0 -7.0421 0.3963 0.2051 H 0 0 0 0 0 0 -5.9904 0.2065 1.5930 H 0 0 0 0 0 0 -5.9773 2.9772 -0.9230 H 0 0 0 0 0 0 -4.5115 2.4344 -1.7086 H 0 0 0 0 0 0 -4.4765 0.1661 -2.9545 H 0 0 0 0 0 0 -5.7615 -1.1631 -4.5965 H 0 0 0 0 0 0 -8.2083 -0.8170 -4.8517 H 0 0 0 0 0 0 -9.3812 0.8748 -3.4622 H 0 0 0 0 0 0 -8.1254 2.2205 -1.8089 H 0 0 0 0 0 0 -3.9951 1.4293 1.7807 H 0 0 0 0 0 0 -3.9043 2.8480 0.7436 H 0 0 0 0 0 0 -1.4774 2.2489 1.3913 H 0 0 0 0 0 0 -0.0356 1.1307 3.1718 H 0 0 0 0 0 0 -0.4757 -0.5237 2.7035 H 0 0 0 0 0 0 2.0994 0.4950 3.8090 H 0 0 0 0 0 0 1.5252 -1.1601 3.8462 H 0 0 0 0 0 0 3.5727 -0.1374 2.1322 H 0 0 0 0 0 0 2.6804 -1.6320 1.8021 H 0 0 0 0 0 0 3.1133 1.7069 -2.5574 H 0 0 0 0 0 0 2.8520 0.0169 -2.9142 H 0 0 0 0 0 0 1.9614 1.6359 -4.6837 H 0 0 0 0 0 0 0.7999 0.4693 -4.0950 H 0 0 0 0 0 0 1.0270 3.3298 -3.0742 H 0 0 0 0 0 0 -0.1877 2.7768 -4.2016 H 0 0 0 0 0 0 -0.9712 2.8675 -1.7901 H 0 0 0 0 0 0 -1.1849 1.3058 -2.5602 H 0 0 0 0 0 0 -5.0975 1.2506 -0.0378 N 0 3 1 0 0 0 -4.7209 0.3917 -0.4360 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 53 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 53 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04123836 > 53_S_9_2_1_54 > -14.033 > 9.11011e-05 > 1 > 53_S_9_2_1_54 > 53_S_9_2_1_54 > ZINC04123836-3461 $$$$ ZINC04124482 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.6129 -0.8725 2.2584 C 0 0 0 0 0 0 6.2179 -2.2968 1.9236 C 0 0 0 0 0 0 7.2117 -3.2526 1.6461 C 0 0 0 0 0 0 6.8448 -4.5817 1.3775 C 0 0 0 0 0 0 5.4890 -4.9611 1.3616 C 0 0 0 0 0 0 4.4688 -4.0008 1.5878 C 0 0 0 0 0 0 4.8589 -2.6731 1.9009 C 0 0 0 0 0 0 3.0604 -4.5022 1.5563 C 0 0 0 0 0 0 1.9559 -3.8553 1.4730 N 0 0 0 0 0 0 1.8469 -2.4393 1.2309 C 0 0 0 0 0 0 0.4424 -2.1555 0.6647 C 0 0 0 0 0 0 -1.3194 -0.4605 0.3580 C 0 0 0 0 0 0 -1.6238 1.0444 0.2425 C 0 0 0 0 0 0 -0.8565 1.5843 -0.8237 O 0 0 0 0 0 0 0.5431 1.4748 -0.6102 C 0 0 0 0 0 0 0.9212 -0.0159 -0.5162 C 0 0 0 0 0 0 2.9063 -5.9609 1.5839 C 0 0 0 0 0 0 3.9479 -6.7907 1.3644 C 0 0 0 0 0 0 5.2099 -6.2905 1.1346 O 0 0 0 0 0 0 3.8313 -8.2639 1.3790 C 0 0 0 0 0 0 2.7573 -8.9194 2.0259 C 0 0 0 0 0 0 2.6698 -10.3255 2.0085 C 0 0 0 0 0 0 3.6501 -11.0864 1.3439 C 0 0 0 0 0 0 4.7205 -10.4406 0.6971 C 0 0 0 0 0 0 4.8104 -9.0351 0.7142 C 0 0 0 0 0 0 6.5973 -0.2540 1.3608 H 0 0 0 0 0 0 5.9326 -0.4389 2.9917 H 0 0 0 0 0 0 7.6192 -0.8360 2.6782 H 0 0 0 0 0 0 8.2581 -2.9810 1.6606 H 0 0 0 0 0 0 7.6090 -5.3234 1.1934 H 0 0 0 0 0 0 4.1366 -1.9236 2.1651 H 0 0 0 0 0 0 2.6052 -2.1048 0.5209 H 0 0 0 0 0 0 1.9742 -1.8961 2.1685 H 0 0 0 0 0 0 -0.2903 -2.6128 1.3334 H 0 0 0 0 0 0 0.3175 -2.6483 -0.3020 H 0 0 0 0 0 0 -1.8829 -0.8817 1.1927 H 0 0 0 0 0 0 -1.6659 -0.9708 -0.5433 H 0 0 0 0 0 0 -2.6828 1.2009 0.0325 H 0 0 0 0 0 0 -1.4033 1.5682 1.1743 H 0 0 0 0 0 0 0.8328 2.0155 0.2925 H 0 0 0 0 0 0 1.0665 1.9452 -1.4436 H 0 0 0 0 0 0 1.9911 -0.0969 -0.3224 H 0 0 0 0 0 0 0.7394 -0.4968 -1.4797 H 0 0 0 0 0 0 1.9056 -6.3271 1.7541 H 0 0 0 0 0 0 1.9989 -8.3631 2.5547 H 0 0 0 0 0 0 1.8515 -10.8231 2.5089 H 0 0 0 0 0 0 3.5829 -12.1651 1.3322 H 0 0 0 0 0 0 5.4740 -11.0239 0.1874 H 0 0 0 0 0 0 5.6364 -8.5545 0.2101 H 0 0 0 0 0 0 0.1359 -0.7055 0.5443 N 0 3 0 0 0 0 0.3864 -0.2909 1.4319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04124482 > 66.7009 > 0.000118316 > 1 > ZINC04124482-3462 $$$$ ZINC04124543 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.4712 5.1861 -1.5491 C 0 0 0 0 0 0 3.6595 4.3327 -2.5096 C 0 0 0 0 0 0 4.2621 3.8947 -3.7088 C 0 0 0 0 0 0 3.5443 3.0965 -4.6189 C 0 0 0 0 0 0 2.2158 2.7305 -4.3377 C 0 0 0 0 0 0 1.6065 3.1655 -3.1460 C 0 0 0 0 0 0 2.3178 3.9666 -2.2258 C 0 0 0 0 0 0 1.6481 4.3844 -0.9939 C 0 0 0 0 0 0 1.4397 5.6655 -0.6527 N 0 0 0 0 0 0 0.7819 5.6530 0.5683 N 0 0 0 0 0 0 0.6326 4.3658 0.8901 C 0 0 0 0 0 0 1.1501 3.5634 -0.0508 N 0 0 0 0 0 0 1.1941 2.1515 -0.0450 C 0 0 0 0 0 0 -0.0011 1.4030 -0.1154 C 0 0 0 0 0 0 0.0480 -0.0045 -0.1224 C 0 0 0 0 0 0 1.2894 -0.6671 -0.0622 C 0 0 0 0 0 0 2.4831 0.0773 0.0039 C 0 0 0 0 0 0 2.4372 1.4847 0.0124 C 0 0 0 0 0 0 -0.1356 3.7988 2.3799 S 0 0 0 0 0 0 -0.4967 5.4063 3.1380 C 0 0 0 0 0 0 -1.1886 5.2372 4.4992 C 0 0 0 0 0 0 -0.4813 7.3521 5.6061 C 0 0 0 0 0 0 -0.9644 8.7256 6.1052 C 0 0 0 0 0 0 -2.0581 8.5765 7.1708 C 0 0 0 0 0 0 -3.2003 7.7027 6.6366 C 0 0 0 0 0 0 -2.6726 6.3492 6.1289 C 0 0 0 0 0 0 4.4164 4.7906 -0.5348 H 0 0 0 0 0 0 5.5225 5.2193 -1.8364 H 0 0 0 0 0 0 4.0936 6.2092 -1.5421 H 0 0 0 0 0 0 5.2816 4.1690 -3.9404 H 0 0 0 0 0 0 4.0137 2.7662 -5.5348 H 0 0 0 0 0 0 1.6647 2.1184 -5.0374 H 0 0 0 0 0 0 0.5850 2.8818 -2.9384 H 0 0 0 0 0 0 -0.9580 1.9018 -0.1694 H 0 0 0 0 0 0 -0.8660 -0.5784 -0.1795 H 0 0 0 0 0 0 1.3270 -1.7476 -0.0729 H 0 0 0 0 0 0 3.4354 -0.4326 0.0418 H 0 0 0 0 0 0 3.3597 2.0464 0.0532 H 0 0 0 0 0 0 0.4448 5.9476 3.2367 H 0 0 0 0 0 0 -1.1313 5.9736 2.4548 H 0 0 0 0 0 0 -2.0653 4.6045 4.3476 H 0 0 0 0 0 0 -0.5408 4.6981 5.1932 H 0 0 0 0 0 0 0.0232 6.8200 6.4153 H 0 0 0 0 0 0 0.2646 7.5111 4.8270 H 0 0 0 0 0 0 -1.3409 9.3183 5.2694 H 0 0 0 0 0 0 -0.1241 9.2883 6.5168 H 0 0 0 0 0 0 -2.4376 9.5578 7.4624 H 0 0 0 0 0 0 -1.6392 8.1311 8.0753 H 0 0 0 0 0 0 -3.7237 8.2277 5.8354 H 0 0 0 0 0 0 -3.9400 7.5424 7.4236 H 0 0 0 0 0 0 -3.5064 5.7765 5.7182 H 0 0 0 0 0 0 -2.2751 5.7673 6.9632 H 0 0 0 0 0 0 -1.6167 6.5320 5.0944 N 0 3 0 0 0 0 -2.0478 7.0622 4.3491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04124543 > 66.5283 > 6.32649e-05 > 1 > ZINC04124543-3463 $$$$ ZINC04124739 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.7860 5.5986 -0.5178 C 0 0 0 0 0 0 -5.1234 4.7245 -1.5693 C 0 0 0 0 0 0 -4.7751 3.3620 -1.4930 C 0 0 0 0 0 0 -4.0886 2.8711 -0.3611 C 0 0 0 0 0 0 -3.7509 3.7493 0.6914 C 0 0 0 0 0 0 -4.0997 5.1113 0.6114 C 0 0 0 0 0 0 -3.7249 1.5083 -0.2875 N 0 0 0 0 0 0 -2.4796 0.9920 -0.2640 C 0 0 0 0 0 0 -2.5355 -0.3419 -0.1271 N 0 0 0 0 0 0 -3.8768 -0.6860 -0.0662 N 0 0 0 0 0 0 -4.5525 0.4611 -0.1584 C 0 0 0 0 0 0 -6.3168 0.5798 -0.0913 S 0 0 0 0 0 0 -6.7040 -1.1686 0.1976 C 0 0 0 0 0 0 -8.2180 -1.3889 0.3371 C 0 0 0 0 0 0 -8.3745 -3.7606 -0.4044 C 0 0 0 0 0 0 -8.6378 -5.2031 0.0632 C 0 0 0 0 0 0 -10.0364 -5.3414 0.6786 C 0 0 0 0 0 0 -10.2252 -4.3097 1.7983 C 0 0 0 0 0 0 -9.9321 -2.8851 1.2952 C 0 0 0 0 0 0 -1.2173 1.7283 -0.3512 C 0 0 0 0 0 0 -1.0425 2.7802 -1.2791 C 0 0 0 0 0 0 0.1759 3.4855 -1.3376 C 0 0 0 0 0 0 1.2304 3.1401 -0.4698 C 0 0 0 0 0 0 1.0665 2.0892 0.4509 C 0 0 0 0 0 0 -0.1517 1.3848 0.5087 C 0 0 0 0 0 0 2.4138 3.8136 -0.5124 O 0 0 0 0 0 0 -5.0505 6.6454 -0.5784 H 0 0 0 0 0 0 -5.6467 5.1024 -2.4363 H 0 0 0 0 0 0 -5.0333 2.7005 -2.3074 H 0 0 0 0 0 0 -3.2176 3.3871 1.5591 H 0 0 0 0 0 0 -3.8369 5.7847 1.4151 H 0 0 0 0 0 0 -6.2948 -1.7434 -0.6338 H 0 0 0 0 0 0 -6.1871 -1.4890 1.1040 H 0 0 0 0 0 0 -8.5804 -0.7109 1.1123 H 0 0 0 0 0 0 -8.7326 -1.1026 -0.5823 H 0 0 0 0 0 0 -9.0419 -3.5116 -1.2322 H 0 0 0 0 0 0 -7.3590 -3.7055 -0.7974 H 0 0 0 0 0 0 -7.8823 -5.5065 0.7905 H 0 0 0 0 0 0 -8.5366 -5.8913 -0.7784 H 0 0 0 0 0 0 -10.1799 -6.3515 1.0674 H 0 0 0 0 0 0 -10.7980 -5.2005 -0.0908 H 0 0 0 0 0 0 -9.5737 -4.5538 2.6395 H 0 0 0 0 0 0 -11.2455 -4.3662 2.1826 H 0 0 0 0 0 0 -10.0342 -2.1880 2.1291 H 0 0 0 0 0 0 -10.6756 -2.5924 0.5507 H 0 0 0 0 0 0 -1.8400 3.0508 -1.9549 H 0 0 0 0 0 0 0.2906 4.2877 -2.0519 H 0 0 0 0 0 0 1.8782 1.8221 1.1125 H 0 0 0 0 0 0 -0.2668 0.5767 1.2169 H 0 0 0 0 0 0 2.4589 4.4865 -1.1740 H 0 0 0 0 0 0 -8.5666 -2.7870 0.7085 N 0 3 0 0 0 0 -7.9286 -3.0560 1.4455 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04124739 > 56.6635 > 4.3618e-05 > 1 > ZINC04124739-3464 $$$$ ZINC04127093 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.4257 5.0076 -4.3022 C 0 0 0 0 0 0 -2.0734 4.9752 -3.8683 O 0 0 0 0 0 0 -1.6522 3.8964 -3.1244 C 0 0 0 0 0 0 -0.3017 3.8846 -2.7299 C 0 0 0 0 0 0 0.2200 2.8226 -1.9680 C 0 0 0 0 0 0 -0.6048 1.7436 -1.5796 C 0 0 0 0 0 0 -1.9621 1.7554 -1.9733 C 0 0 0 0 0 0 -2.4825 2.8173 -2.7383 C 0 0 0 0 0 0 -0.1046 0.7215 -0.8409 N 0 0 0 0 0 0 1.2137 0.1405 -1.1020 C 0 0 0 0 0 0 2.0068 -0.0584 0.1987 C 0 0 0 0 0 0 -0.1131 -0.2107 1.4619 C 0 0 0 0 0 0 -0.9046 0.0154 0.1611 C 0 0 0 0 0 0 1.9656 -1.2278 2.3934 C 0 0 0 0 0 0 2.4800 -2.6466 2.1803 C 0 0 0 0 0 0 2.0665 -3.2481 1.1898 O 0 0 0 0 0 0 3.3483 -3.1222 3.0865 N 0 0 0 0 0 0 4.0400 -4.3716 3.1448 C 0 0 0 0 0 0 3.5875 -5.4977 2.4099 C 0 0 0 0 0 0 4.2656 -6.7261 2.4761 C 0 0 0 0 0 0 5.4036 -6.8544 3.2850 C 0 0 0 0 0 0 5.8573 -5.7550 4.0337 C 0 0 0 0 0 0 5.1913 -4.5024 3.9876 C 0 0 0 0 0 0 5.7221 -3.3668 4.8271 C 0 0 0 0 0 0 5.1854 -2.2545 4.8912 O 0 0 0 0 0 0 6.8408 -3.6769 5.5057 O 0 0 0 0 0 0 7.4491 -2.7079 6.3429 C 0 0 0 0 0 0 -3.5954 5.9144 -4.8827 H 0 0 0 0 0 0 -3.6593 4.1574 -4.9444 H 0 0 0 0 0 0 -4.1155 5.0239 -3.4574 H 0 0 0 0 0 0 0.3390 4.7058 -3.0170 H 0 0 0 0 0 0 1.2578 2.8685 -1.6769 H 0 0 0 0 0 0 -2.6235 0.9426 -1.7143 H 0 0 0 0 0 0 -3.5234 2.7791 -3.0208 H 0 0 0 0 0 0 1.0697 -0.8202 -1.6005 H 0 0 0 0 0 0 1.7935 0.7432 -1.8023 H 0 0 0 0 0 0 2.2772 0.9119 0.6192 H 0 0 0 0 0 0 2.9387 -0.5826 -0.0210 H 0 0 0 0 0 0 0.0335 0.7421 1.9740 H 0 0 0 0 0 0 -0.6947 -0.8463 2.1317 H 0 0 0 0 0 0 -1.8107 0.5765 0.3982 H 0 0 0 0 0 0 -1.2326 -0.9375 -0.2587 H 0 0 0 0 0 0 2.7888 -0.5409 2.5985 H 0 0 0 0 0 0 1.3242 -1.2378 3.2762 H 0 0 0 0 0 0 3.6495 -2.4758 3.8098 H 0 0 0 0 0 0 2.7085 -5.4588 1.7857 H 0 0 0 0 0 0 3.9090 -7.5734 1.9076 H 0 0 0 0 0 0 5.9262 -7.7997 3.3380 H 0 0 0 0 0 0 6.7323 -5.9025 4.6508 H 0 0 0 0 0 0 7.7500 -1.8307 5.7686 H 0 0 0 0 0 0 6.7657 -2.3908 7.1318 H 0 0 0 0 0 0 8.3384 -3.1285 6.8122 H 0 0 0 0 0 0 1.2067 -0.8269 1.1839 N 0 3 0 0 0 0 1.0309 -1.7264 0.7408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 53 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04127093 > 26.2486 > 6.74719e-05 > 1 > ZINC04127093-3465 $$$$ ZINC04128773 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.1516 -4.3887 -3.5510 C 0 0 0 0 0 0 0.8185 -5.2159 -1.6494 C 0 0 0 0 0 0 -0.6022 -5.4314 -1.1041 C 0 0 0 0 0 0 -1.3332 -4.1575 -1.0651 N 0 0 0 0 0 0 -1.3931 -3.4765 -2.3696 C 0 0 0 0 0 0 0.0094 -3.3023 -2.9904 C 0 0 0 0 0 0 -1.9233 -3.7243 0.0794 C 0 0 0 0 0 0 -2.0192 -4.4342 1.0770 O 0 0 0 0 0 0 -2.4481 -2.3174 0.1332 C 0 0 0 0 0 0 -3.8419 -2.1239 0.2526 C 0 0 0 0 0 0 -4.3843 -0.8258 0.3033 C 0 0 0 0 0 0 -3.5337 0.2928 0.2462 C 0 0 0 0 0 0 -2.1411 0.1129 0.1545 C 0 0 0 0 0 0 -1.5895 -1.1837 0.1133 C 0 0 0 0 0 0 0.1757 -1.3437 0.0427 S 0 0 0 0 0 0 0.6033 -1.1147 1.7468 C 0 0 0 0 0 0 0.3396 -2.1601 2.6564 C 0 0 0 0 0 0 0.6571 -2.0153 4.0190 C 0 0 0 0 0 0 1.2459 -0.8236 4.4771 C 0 0 0 0 0 0 1.5196 0.2191 3.5719 C 0 0 0 0 0 0 1.2089 0.0866 2.1982 C 0 0 0 0 0 0 1.5177 1.2277 1.2315 C 0 0 0 0 0 0 2.3974 2.2076 1.7503 O 0 0 0 0 0 0 2.6776 -5.3431 -3.6107 H 0 0 0 0 0 0 2.1037 -3.9778 -4.5609 H 0 0 0 0 0 0 2.7516 -3.7115 -2.9399 H 0 0 0 0 0 0 1.3880 -4.5992 -0.9499 H 0 0 0 0 0 0 1.3346 -6.1757 -1.7124 H 0 0 0 0 0 0 -0.5268 -5.9058 -0.1227 H 0 0 0 0 0 0 -1.1558 -6.1362 -1.7264 H 0 0 0 0 0 0 -2.0177 -4.0812 -3.0291 H 0 0 0 0 0 0 -1.8874 -2.5053 -2.3288 H 0 0 0 0 0 0 0.5639 -2.5361 -2.4488 H 0 0 0 0 0 0 -0.0901 -2.9356 -4.0137 H 0 0 0 0 0 0 -4.5035 -2.9776 0.3092 H 0 0 0 0 0 0 -5.4532 -0.6875 0.3946 H 0 0 0 0 0 0 -3.9491 1.2899 0.2912 H 0 0 0 0 0 0 -1.4975 0.9794 0.1331 H 0 0 0 0 0 0 -0.1179 -3.0781 2.3218 H 0 0 0 0 0 0 0.4449 -2.8152 4.7140 H 0 0 0 0 0 0 1.4890 -0.7060 5.5239 H 0 0 0 0 0 0 1.9738 1.1265 3.9440 H 0 0 0 0 0 0 1.9666 0.8277 0.3220 H 0 0 0 0 0 0 0.5828 1.7114 0.9492 H 0 0 0 0 0 0 2.5040 2.9007 1.1159 H 0 0 0 0 0 0 0.7933 -4.5648 -2.9837 N 0 3 0 0 0 0 0.3075 -5.2043 -3.5984 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04128773 > 69.4695 > 5.03324e-05 > 1 > ZINC04128773-3466 $$$$ ZINC04128833 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -9.7787 4.2238 0.1184 C 0 0 0 0 0 0 -7.3092 3.9970 0.0931 C 0 0 0 0 0 0 -6.1412 2.9972 0.0765 C 0 0 0 0 0 0 -4.7773 3.7040 0.0668 C 0 0 0 0 0 0 -3.5902 2.7334 0.0502 C 0 0 0 0 0 0 -2.4112 3.5185 0.0429 O 0 0 0 0 0 0 -1.1882 2.8804 0.0278 C 0 0 0 0 0 0 -1.0338 1.4714 0.0188 C 0 0 0 0 0 0 0.2493 0.8948 0.0035 C 0 0 0 0 0 0 1.3899 1.7167 -0.0030 C 0 0 0 0 0 0 1.2519 3.1218 0.0058 C 0 0 0 0 0 0 -0.0390 3.7029 0.0213 C 0 0 0 0 0 0 -0.2258 5.0670 0.0303 O 0 0 0 0 0 0 0.8541 5.9173 0.0247 C 0 0 0 0 0 0 0.6060 7.3049 0.0345 C 0 0 0 0 0 0 1.6744 8.2220 0.0293 C 0 0 0 0 0 0 3.0018 7.7549 0.0142 C 0 0 0 0 0 0 3.2585 6.3703 0.0042 C 0 0 0 0 0 0 2.1884 5.4465 0.0094 C 0 0 0 0 0 0 2.4549 3.9886 -0.0010 C 0 0 0 0 0 0 3.5979 3.5262 -0.0144 O 0 0 0 0 0 0 -9.7670 4.8587 1.0061 H 0 0 0 0 0 0 -9.7843 4.8679 -0.7628 H 0 0 0 0 0 0 -10.7110 3.6568 0.1246 H 0 0 0 0 0 0 -7.2320 4.6399 0.9725 H 0 0 0 0 0 0 -7.2491 4.6490 -0.7810 H 0 0 0 0 0 0 -6.2103 2.3523 -0.8015 H 0 0 0 0 0 0 -6.1932 2.3433 0.9490 H 0 0 0 0 0 0 -4.6866 4.3499 0.9419 H 0 0 0 0 0 0 -4.7037 4.3589 -0.8031 H 0 0 0 0 0 0 -3.6315 2.1020 -0.8390 H 0 0 0 0 0 0 -3.6143 2.0927 0.9334 H 0 0 0 0 0 0 -1.8827 0.8063 0.0233 H 0 0 0 0 0 0 0.3616 -0.1803 -0.0033 H 0 0 0 0 0 0 2.3738 1.2665 -0.0148 H 0 0 0 0 0 0 -0.4117 7.6665 0.0462 H 0 0 0 0 0 0 1.4763 9.2843 0.0370 H 0 0 0 0 0 0 3.8237 8.4572 0.0102 H 0 0 0 0 0 0 4.2810 6.0178 -0.0074 H 0 0 0 0 0 0 -8.6178 3.3073 0.1023 N 0 3 0 0 0 0 -8.6829 2.7220 -0.7200 H 0 0 0 0 0 0 -8.6668 2.7135 0.9196 H 0 0 0 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 1 40 1 M END > ZINC04128833 > 41.6549 > 0.000163127 > 1 > ZINC04128833-3467 $$$$ ZINC04129601 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.2750 -0.3939 -1.5449 C 0 0 0 0 0 0 0.1149 0.7458 -0.5151 C 0 0 1 0 0 0 -0.3133 0.2949 0.3827 H 0 0 0 0 0 0 1.4844 1.3249 -0.1025 C 0 0 0 0 0 0 2.1234 2.1704 -1.2175 C 0 0 0 0 0 0 1.1782 3.2871 -1.6844 C 0 0 0 0 0 0 -0.1901 2.7290 -2.1082 C 0 0 0 0 0 0 -0.8279 1.8866 -0.9784 C 0 0 1 0 0 0 -0.9839 2.5429 -0.1192 H 0 0 0 0 0 0 -3.2360 2.3309 -1.5611 C 0 0 0 0 0 0 -4.5606 1.5822 -1.5200 C 0 0 0 0 0 0 -4.5255 0.4063 -1.1628 O 0 0 0 0 0 0 -5.6598 2.2636 -1.8758 N 0 0 0 0 0 0 -7.0149 1.8331 -1.9699 C 0 0 0 0 0 0 -7.4889 0.6028 -1.4497 C 0 0 0 0 0 0 -8.8442 0.2489 -1.5841 C 0 0 0 0 0 0 -9.7381 1.1177 -2.2334 C 0 0 0 0 0 0 -9.2753 2.3441 -2.7430 C 0 0 0 0 0 0 -7.9210 2.7149 -2.6132 C 0 0 0 0 0 0 -7.4758 4.0093 -3.1535 C 0 0 0 0 0 0 -7.3206 5.1253 -2.3033 C 0 0 0 0 0 0 -6.8719 6.3588 -2.8142 C 0 0 0 0 0 0 -6.5751 6.4862 -4.1843 C 0 0 0 0 0 0 -6.7321 5.3805 -5.0412 C 0 0 0 0 0 0 -7.1816 4.1490 -4.5263 C 0 0 0 0 0 0 0.9703 -1.1491 -1.1735 H 0 0 0 0 0 0 -0.6623 -0.9135 -1.7436 H 0 0 0 0 0 0 0.6733 -0.0442 -2.4978 H 0 0 0 0 0 0 1.3653 1.9458 0.7874 H 0 0 0 0 0 0 2.1656 0.5233 0.1895 H 0 0 0 0 0 0 3.0582 2.6056 -0.8589 H 0 0 0 0 0 0 2.3983 1.5364 -2.0618 H 0 0 0 0 0 0 1.0498 4.0135 -0.8799 H 0 0 0 0 0 0 1.6337 3.8325 -2.5130 H 0 0 0 0 0 0 -0.8331 3.5676 -2.3785 H 0 0 0 0 0 0 -0.0695 2.1333 -3.0142 H 0 0 0 0 0 0 -3.2326 3.0761 -0.7640 H 0 0 0 0 0 0 -3.1203 2.8472 -2.5151 H 0 0 0 0 0 0 -5.5352 3.2199 -2.1805 H 0 0 0 0 0 0 -6.8428 -0.0920 -0.9367 H 0 0 0 0 0 0 -9.2000 -0.6913 -1.1866 H 0 0 0 0 0 0 -10.7796 0.8464 -2.3370 H 0 0 0 0 0 0 -9.9690 3.0107 -3.2361 H 0 0 0 0 0 0 -7.5619 5.0388 -1.2529 H 0 0 0 0 0 0 -6.7704 7.2125 -2.1588 H 0 0 0 0 0 0 -6.2437 7.4359 -4.5811 H 0 0 0 0 0 0 -6.5203 5.4810 -6.0965 H 0 0 0 0 0 0 -7.3089 3.3065 -5.1919 H 0 0 0 0 0 0 -2.1498 1.3479 -1.3627 N 0 3 0 0 0 0 -2.5032 0.7325 -0.6374 H 0 0 0 0 0 0 -2.0761 0.7725 -2.1889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC04129601 > 2_S_8_4_1_3 > 8_R_49_2_7_9 > 13.2853 > 9.8892e-05 > 1 > 2_S_8_4_1_3 > 8_R_49_2_7_9 > 2_S_8_4_1_3 > 8_R_49_2_7_9 > ZINC04129601-3468 $$$$ ZINC04130381 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.4161 -6.1595 3.6128 C 0 0 0 0 0 0 -4.3210 -5.1228 3.7568 C 0 0 0 0 0 0 -3.0473 -5.3557 3.1991 C 0 0 0 0 0 0 -2.0254 -4.3974 3.3449 C 0 0 0 0 0 0 -2.2700 -3.2023 4.0531 C 0 0 0 0 0 0 -3.5454 -2.9693 4.6086 C 0 0 0 0 0 0 -4.5673 -3.9272 4.4621 C 0 0 0 0 0 0 -1.1729 -2.1681 4.2084 C 0 0 0 0 0 0 -1.3750 -0.9001 2.9220 S 0 0 0 0 0 0 0.0148 0.1221 3.2926 C 0 0 0 0 0 0 0.9480 -0.1585 4.1991 N 0 0 0 0 0 0 1.8288 0.8968 4.1539 N 0 0 0 0 0 0 1.3651 1.7262 3.2157 C 0 0 0 0 0 0 0.2260 1.2818 2.6375 N 0 0 0 0 0 0 -0.6045 1.9066 1.6135 C 0 0 0 0 0 0 -0.4722 1.2172 0.2393 C 0 0 0 0 0 0 -1.5137 1.7235 -0.7786 C 0 0 0 0 0 0 -2.7896 1.1521 -2.8088 C 0 0 0 0 0 0 -0.3370 1.0594 -2.8667 C 0 0 0 0 0 0 2.0331 2.9752 2.8788 C 0 0 0 0 0 0 2.5443 3.1929 1.5851 C 0 0 0 0 0 0 3.1696 4.4214 1.3161 C 0 0 0 0 0 0 3.2744 5.4052 2.2257 N 0 0 0 0 0 0 2.7982 5.1888 3.4667 C 0 0 0 0 0 0 2.1637 3.9935 3.8385 C 0 0 0 0 0 0 -5.3897 -6.8524 4.4543 H 0 0 0 0 0 0 -6.3991 -5.6883 3.5878 H 0 0 0 0 0 0 -5.2945 -6.7325 2.6932 H 0 0 0 0 0 0 -2.8472 -6.2735 2.6647 H 0 0 0 0 0 0 -1.0520 -4.5887 2.9172 H 0 0 0 0 0 0 -3.7434 -2.0572 5.1528 H 0 0 0 0 0 0 -5.5384 -3.7435 4.8996 H 0 0 0 0 0 0 -0.1947 -2.6433 4.1206 H 0 0 0 0 0 0 -1.2248 -1.7109 5.1976 H 0 0 0 0 0 0 -0.3531 2.9656 1.5404 H 0 0 0 0 0 0 -1.6377 1.8685 1.9634 H 0 0 0 0 0 0 -0.5921 0.1402 0.3626 H 0 0 0 0 0 0 0.5403 1.3699 -0.1346 H 0 0 0 0 0 0 -2.4973 1.6775 -0.3061 H 0 0 0 0 0 0 -1.3380 2.7750 -1.0152 H 0 0 0 0 0 0 -2.8463 2.1858 -3.1551 H 0 0 0 0 0 0 -2.8329 0.5013 -3.6840 H 0 0 0 0 0 0 -3.6799 0.9472 -2.2115 H 0 0 0 0 0 0 0.5618 0.7448 -2.3356 H 0 0 0 0 0 0 -0.4063 0.4407 -3.7632 H 0 0 0 0 0 0 -0.1977 2.0941 -3.1854 H 0 0 0 0 0 0 2.4960 2.4270 0.8281 H 0 0 0 0 0 0 3.5847 4.6236 0.3398 H 0 0 0 0 0 0 2.9171 5.9934 4.1774 H 0 0 0 0 0 0 1.7979 3.8563 4.8466 H 0 0 0 0 0 0 -1.5521 0.9120 -2.0261 N 0 3 0 0 0 0 -1.5948 -0.0585 -1.7398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 51 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04130381 > 3.5625 > 8.95697e-05 > 1 > ZINC04130381-3469 $$$$ ZINC04130549 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.9707 2.3482 2.6184 C 0 0 0 0 0 0 1.7883 1.0171 2.1975 C 0 0 0 0 0 0 0.6235 0.6533 1.4952 C 0 0 0 0 0 0 -0.3671 1.6187 1.2151 C 0 0 0 0 0 0 -0.1783 2.9527 1.6347 C 0 0 0 0 0 0 0.9884 3.3163 2.3351 C 0 0 0 0 0 0 -1.6271 1.2229 0.4667 C 0 0 0 0 0 0 -2.6513 0.7444 1.3845 N 0 0 0 0 0 0 -2.8447 -0.5022 1.8712 C 0 0 0 0 0 0 -3.8689 -0.5717 2.7288 N 0 0 0 0 0 0 -4.3827 0.6978 2.8113 N 0 0 0 0 0 0 -3.6233 1.4396 2.0053 C 0 0 0 0 0 0 -3.8685 3.1779 1.7813 S 0 0 0 0 0 0 -5.1065 3.4576 3.0788 C 0 0 0 0 0 0 -5.4831 4.9432 3.1846 C 0 0 0 0 0 0 -7.7849 4.7363 4.1116 C 0 0 0 0 0 0 -8.6535 4.9509 5.3639 C 0 0 0 0 0 0 -8.6514 6.4230 5.7962 C 0 0 0 0 0 0 -7.2108 6.9175 5.9800 C 0 0 0 0 0 0 -6.3720 6.6653 4.7147 C 0 0 0 0 0 0 -2.0349 -1.6680 1.5408 C 0 0 0 0 0 0 -2.0058 -2.1769 0.2244 C 0 0 0 0 0 0 -1.2053 -3.2944 -0.0860 C 0 0 0 0 0 0 -0.4345 -3.9083 0.9214 C 0 0 0 0 0 0 -0.4701 -3.4099 2.2370 C 0 0 0 0 0 0 -1.2722 -2.2950 2.5478 C 0 0 0 0 0 0 0.3484 -4.9860 0.6369 O 0 0 0 0 0 0 2.8681 2.6263 3.1529 H 0 0 0 0 0 0 2.5449 0.2748 2.4096 H 0 0 0 0 0 0 0.5012 -0.3713 1.1732 H 0 0 0 0 0 0 -0.9221 3.7050 1.4173 H 0 0 0 0 0 0 1.1356 4.3388 2.6517 H 0 0 0 0 0 0 -2.0121 2.0704 -0.1010 H 0 0 0 0 0 0 -1.3963 0.4489 -0.2645 H 0 0 0 0 0 0 -5.9784 2.8449 2.8474 H 0 0 0 0 0 0 -4.6966 3.1010 4.0255 H 0 0 0 0 0 0 -4.5588 5.5098 3.3131 H 0 0 0 0 0 0 -5.9277 5.2931 2.2508 H 0 0 0 0 0 0 -8.2306 5.2520 3.2584 H 0 0 0 0 0 0 -7.7882 3.6736 3.8679 H 0 0 0 0 0 0 -8.2941 4.3248 6.1827 H 0 0 0 0 0 0 -9.6773 4.6270 5.1665 H 0 0 0 0 0 0 -9.2141 6.5451 6.7238 H 0 0 0 0 0 0 -9.1624 7.0321 5.0480 H 0 0 0 0 0 0 -6.7562 6.4202 6.8389 H 0 0 0 0 0 0 -7.2150 7.9831 6.2178 H 0 0 0 0 0 0 -5.3462 6.9894 4.9007 H 0 0 0 0 0 0 -6.7478 7.2755 3.8906 H 0 0 0 0 0 0 -2.6011 -1.7148 -0.5494 H 0 0 0 0 0 0 -1.1910 -3.6736 -1.0976 H 0 0 0 0 0 0 0.1172 -3.8864 3.0092 H 0 0 0 0 0 0 -1.2983 -1.9171 3.5599 H 0 0 0 0 0 0 0.2868 -5.2947 -0.2541 H 0 0 0 0 0 0 -6.3935 5.2274 4.3270 N 0 3 0 0 0 0 -6.0250 4.7211 5.1210 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04130549 > 39.9634 > 6.3027e-05 > 1 > ZINC04130549-3470 $$$$ ZINC04131013 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.2247 2.4315 6.3576 C 0 0 0 0 0 0 -0.8615 1.3767 5.6770 C 0 0 0 0 0 0 -0.4680 1.0429 4.3669 C 0 0 0 0 0 0 0.5641 1.7683 3.7316 C 0 0 0 0 0 0 1.2077 2.8191 4.4220 C 0 0 0 0 0 0 0.8110 3.1501 5.7317 C 0 0 0 0 0 0 0.9715 1.4223 2.3127 C 0 0 0 0 0 0 0.1330 1.3193 -0.0077 C 0 0 0 0 0 0 -0.9433 1.7990 -1.0012 C 0 0 0 0 0 0 -0.9601 3.2988 -1.0592 C 0 0 0 0 0 0 -0.8363 3.8726 -2.2021 N 0 0 0 0 0 0 -0.8794 5.2249 -2.3154 N 0 0 0 0 0 0 -0.5580 5.8954 -3.4306 C 0 0 0 0 0 0 -0.1310 5.3553 -4.4493 O 0 0 0 0 0 0 -0.7322 7.3582 -3.3474 C 0 0 0 0 0 0 -0.5172 8.3342 -4.2813 C 0 0 0 0 0 0 -0.8488 9.5718 -3.6624 C 0 0 0 0 0 0 -1.2428 9.2639 -2.3914 C 0 0 0 0 0 0 -1.1760 7.9190 -2.1798 O 0 0 0 0 0 0 -1.0797 3.9953 0.2762 C 0 0 0 0 0 0 -0.0097 3.4504 1.2489 C 0 0 0 0 0 0 -0.5234 2.6823 7.3666 H 0 0 0 0 0 0 -1.6469 0.8195 6.1698 H 0 0 0 0 0 0 -0.9622 0.2190 3.8711 H 0 0 0 0 0 0 2.0124 3.3783 3.9646 H 0 0 0 0 0 0 1.3052 3.9512 6.2650 H 0 0 0 0 0 0 1.0264 0.3342 2.2392 H 0 0 0 0 0 0 1.9750 1.7962 2.0993 H 0 0 0 0 0 0 0.0699 0.2337 0.0866 H 0 0 0 0 0 0 1.1248 1.5370 -0.4111 H 0 0 0 0 0 0 -0.7565 1.3747 -1.9906 H 0 0 0 0 0 0 -1.9272 1.4375 -0.6988 H 0 0 0 0 0 0 -1.2134 5.7638 -1.5315 H 0 0 0 0 0 0 -0.1648 8.1652 -5.2894 H 0 0 0 0 0 0 -0.8059 10.5618 -4.0948 H 0 0 0 0 0 0 -1.5851 9.8545 -1.5529 H 0 0 0 0 0 0 -0.9782 5.0780 0.2003 H 0 0 0 0 0 0 -2.0763 3.8168 0.6829 H 0 0 0 0 0 0 0.9779 3.7942 0.9332 H 0 0 0 0 0 0 -0.1863 3.8863 2.2333 H 0 0 0 0 0 0 -0.0080 1.9577 1.3325 N 0 3 2 0 0 0 -0.9118 1.6870 1.6964 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC04131013 > 40.7335 > 4.11009e-05 > 1 > 41_R_7_21_8_42 > 41_R_7_21_8_42 > ZINC04131013-3471 $$$$ ZINC04131051 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.5876 7.3335 2.8505 C 0 0 0 0 0 0 -3.6871 7.2492 1.7740 C 0 0 0 0 0 0 -2.6905 8.6064 -0.0779 C 0 0 0 0 0 0 -3.8059 9.6575 -0.2069 C 0 0 0 0 0 0 -2.2104 6.1882 0.0404 C 0 0 0 0 0 0 -2.7688 4.7551 0.2278 C 0 0 0 0 0 0 -1.7613 3.7423 -0.0607 N 0 0 0 0 0 0 -0.6929 3.5101 0.7114 C 0 0 0 0 0 0 -0.4425 4.1962 1.7006 O 0 0 0 0 0 0 0.1883 2.3847 0.2447 C 0 0 0 0 0 0 1.5410 2.6428 -0.1202 C 0 0 0 0 0 0 2.1539 3.9202 0.0077 C 0 0 0 0 0 0 3.4912 4.1235 -0.3799 C 0 0 0 0 0 0 4.2371 3.0570 -0.9050 C 0 0 0 0 0 0 3.6355 1.7942 -1.0363 C 0 0 0 0 0 0 2.3015 1.5704 -0.6489 C 0 0 0 0 0 0 1.7876 0.3450 -0.8171 N 0 0 0 0 0 0 0.5278 0.0763 -0.4449 C 0 0 0 0 0 0 -0.3338 1.0590 0.1177 C 0 0 0 0 0 0 -1.7618 0.7280 0.6017 C 0 0 0 0 0 0 -2.0025 -0.7014 1.1042 C 0 0 0 0 0 0 -2.2815 -1.7035 -0.0229 C 0 0 0 0 0 0 -1.2926 -1.5898 -1.1877 C 0 0 0 0 0 0 0.1499 -1.3793 -0.7142 C 0 0 0 0 0 0 -3.0358 7.3528 3.8452 H 0 0 0 0 0 0 -1.9176 6.4726 2.8327 H 0 0 0 0 0 0 -1.9827 8.2358 2.7625 H 0 0 0 0 0 0 -4.3977 8.0607 1.9293 H 0 0 0 0 0 0 -4.2759 6.3466 1.9386 H 0 0 0 0 0 0 -1.9031 8.9676 0.5855 H 0 0 0 0 0 0 -2.2260 8.5115 -1.0612 H 0 0 0 0 0 0 -4.6169 9.3168 -0.8519 H 0 0 0 0 0 0 -4.2310 9.9414 0.7560 H 0 0 0 0 0 0 -3.4107 10.5736 -0.6493 H 0 0 0 0 0 0 -1.3019 6.3426 0.6239 H 0 0 0 0 0 0 -1.9040 6.2867 -1.0026 H 0 0 0 0 0 0 -3.6256 4.5849 -0.4254 H 0 0 0 0 0 0 -3.1120 4.5865 1.2499 H 0 0 0 0 0 0 -1.8816 3.1079 -0.8398 H 0 0 0 0 0 0 1.6301 4.7661 0.4229 H 0 0 0 0 0 0 3.9528 5.0956 -0.2659 H 0 0 0 0 0 0 5.2667 3.2020 -1.2017 H 0 0 0 0 0 0 4.2010 0.9670 -1.4377 H 0 0 0 0 0 0 -2.4795 0.9715 -0.1823 H 0 0 0 0 0 0 -2.0055 1.3651 1.4518 H 0 0 0 0 0 0 -1.1717 -1.0252 1.7333 H 0 0 0 0 0 0 -2.8738 -0.7039 1.7609 H 0 0 0 0 0 0 -2.2457 -2.7124 0.3914 H 0 0 0 0 0 0 -3.2956 -1.5713 -0.4022 H 0 0 0 0 0 0 -1.3479 -2.5134 -1.7652 H 0 0 0 0 0 0 -1.5758 -0.7925 -1.8759 H 0 0 0 0 0 0 0.3693 -1.9819 0.1676 H 0 0 0 0 0 0 0.8098 -1.7635 -1.4946 H 0 0 0 0 0 0 -3.1845 7.2702 0.3648 N 0 3 0 0 0 0 -3.9906 7.0858 -0.2170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 54 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04131051 > 13.8887 > 7.99369e-05 > 1 > ZINC04131051-3472 $$$$ ZINC04131891 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.5924 0.7530 1.9279 C 0 0 0 0 0 0 0.0781 0.8474 -0.4859 C 0 0 0 0 0 0 -1.0286 1.1049 -1.5249 C 0 0 0 0 0 0 -1.6606 2.4127 -1.3370 N 0 0 0 0 0 0 -2.0885 2.7142 0.0315 C 0 0 0 0 0 0 -0.9670 2.4564 1.0521 C 0 0 0 0 0 0 -2.0049 3.2031 -2.3863 C 0 0 0 0 0 0 -2.4348 2.6354 -3.6024 C 0 0 0 0 0 0 -2.7946 3.4587 -4.6836 C 0 0 0 0 0 0 -2.7400 4.8698 -4.5948 C 0 0 0 0 0 0 -2.2988 5.4559 -3.3674 C 0 0 0 0 0 0 -1.9391 4.6111 -2.2880 C 0 0 0 0 0 0 -2.2030 6.7956 -3.2045 N 0 0 0 0 0 0 -1.8956 7.5617 -2.0057 C 0 0 0 0 0 0 -1.9694 9.0647 -2.2950 C 0 0 0 0 0 0 -3.2959 9.3549 -2.7112 O 0 0 0 0 0 0 -3.5919 10.6428 -3.0996 C 0 0 0 0 0 0 -2.6844 11.7295 -3.0243 C 0 0 0 0 0 0 -3.0770 13.0158 -3.4445 C 0 0 0 0 0 0 -4.3754 13.2321 -3.9425 C 0 0 0 0 0 0 -5.2825 12.1592 -4.0195 C 0 0 0 0 0 0 -4.8894 10.8740 -3.5990 C 0 0 0 0 0 0 -3.1370 5.6598 -5.7897 N 0 3 0 0 0 0 -3.1036 5.0966 -6.8799 O 0 0 0 0 0 0 -3.4970 6.8247 -5.6483 O 0 5 0 0 0 0 1.4698 1.3978 1.8500 H 0 0 0 0 0 0 0.1767 0.8689 2.9302 H 0 0 0 0 0 0 0.9246 -0.2818 1.8295 H 0 0 0 0 0 0 0.4398 -0.1775 -0.5862 H 0 0 0 0 0 0 0.9285 1.5016 -0.6895 H 0 0 0 0 0 0 -0.5921 1.0315 -2.5233 H 0 0 0 0 0 0 -1.7965 0.3312 -1.4671 H 0 0 0 0 0 0 -2.4448 3.7405 0.1297 H 0 0 0 0 0 0 -2.9527 2.0879 0.2608 H 0 0 0 0 0 0 -0.1724 3.1935 0.9195 H 0 0 0 0 0 0 -1.3572 2.5917 2.0624 H 0 0 0 0 0 0 -2.5155 1.5652 -3.7238 H 0 0 0 0 0 0 -3.1284 2.9954 -5.6011 H 0 0 0 0 0 0 -1.5859 5.0562 -1.3721 H 0 0 0 0 0 0 -2.6386 7.3653 -3.9323 H 0 0 0 0 0 0 -2.6009 7.3049 -1.2142 H 0 0 0 0 0 0 -0.8955 7.3066 -1.6534 H 0 0 0 0 0 0 -1.7247 9.6267 -1.3924 H 0 0 0 0 0 0 -1.2502 9.3338 -3.0710 H 0 0 0 0 0 0 -1.6812 11.6054 -2.6476 H 0 0 0 0 0 0 -2.3801 13.8392 -3.3853 H 0 0 0 0 0 0 -4.6752 14.2189 -4.2657 H 0 0 0 0 0 0 -6.2798 12.3203 -4.4025 H 0 0 0 0 0 0 -5.5894 10.0538 -3.6629 H 0 0 0 0 0 0 -0.4141 1.0882 0.8935 N 0 3 0 0 0 0 -1.1966 0.4612 1.0180 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 50 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 50 51 1 0 0 0 M CHG 3 23 1 25 -1 50 1 M END > ZINC04131891 > 95.4047 > 6.33505e-05 > 1 > ZINC04131891-3473 $$$$ ZINC04131968 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.3632 0.3853 1.2474 C 0 0 0 0 0 0 -1.4213 1.0080 -0.8960 C 0 0 0 0 0 0 -2.4401 1.9462 -1.5694 C 0 0 0 0 0 0 -2.1368 3.3517 -1.2971 N 0 0 0 0 0 0 -1.9254 3.6853 0.1127 C 0 0 0 0 0 0 -0.8962 2.7481 0.7654 C 0 0 0 0 0 0 -2.1644 4.3021 -2.2658 C 0 0 0 0 0 0 -3.1129 4.2422 -3.3060 C 0 0 0 0 0 0 -3.1418 5.2365 -4.3002 C 0 0 0 0 0 0 -2.2318 6.3211 -4.2968 C 0 0 0 0 0 0 -1.2533 6.3733 -3.2558 C 0 0 0 0 0 0 -1.2408 5.3701 -2.2596 C 0 0 0 0 0 0 -0.3260 7.3522 -3.1592 N 0 0 0 0 0 0 -0.2483 8.2403 -2.0057 C 0 0 0 0 0 0 -1.1749 9.4509 -2.1813 C 0 0 0 0 0 0 -2.5138 8.9764 -2.2346 O 0 0 0 0 0 0 -3.4783 9.8238 -2.7352 C 0 0 0 0 0 0 -3.3155 11.2299 -2.7984 C 0 0 0 0 0 0 -4.3342 12.0443 -3.3248 C 0 0 0 0 0 0 -5.5259 11.4629 -3.7896 C 0 0 0 0 0 0 -5.7008 10.0686 -3.7228 C 0 0 0 0 0 0 -4.6819 9.2374 -3.1918 C 0 0 0 0 0 0 -4.7883 7.8641 -3.0972 O 0 0 0 0 0 0 -5.9692 7.2499 -3.5914 C 0 0 0 0 0 0 -2.3592 7.3516 -5.3619 N 0 3 0 0 0 0 -3.3768 7.3439 -6.0499 O 0 0 0 0 0 0 -1.4385 8.1448 -5.5441 O 0 5 0 0 0 0 0.6547 0.4501 0.8587 H 0 0 0 0 0 0 -0.3298 0.5987 2.3171 H 0 0 0 0 0 0 -0.7043 -0.6447 1.1298 H 0 0 0 0 0 0 -1.7409 -0.0278 -1.0231 H 0 0 0 0 0 0 -0.4549 1.1020 -1.3958 H 0 0 0 0 0 0 -2.4362 1.7525 -2.6440 H 0 0 0 0 0 0 -3.4519 1.7301 -1.2213 H 0 0 0 0 0 0 -1.6166 4.7237 0.2427 H 0 0 0 0 0 0 -2.8844 3.6058 0.6277 H 0 0 0 0 0 0 0.0940 2.9412 0.3474 H 0 0 0 0 0 0 -0.8352 2.9627 1.8338 H 0 0 0 0 0 0 -3.8489 3.4530 -3.3459 H 0 0 0 0 0 0 -3.8930 5.1737 -5.0737 H 0 0 0 0 0 0 -0.4819 5.4214 -1.4948 H 0 0 0 0 0 0 -0.2810 7.8950 -4.0208 H 0 0 0 0 0 0 -0.5010 7.7137 -1.0851 H 0 0 0 0 0 0 0.7822 8.5815 -1.8990 H 0 0 0 0 0 0 -1.0587 10.1347 -1.3394 H 0 0 0 0 0 0 -0.9070 9.9886 -3.0931 H 0 0 0 0 0 0 -2.4164 11.7086 -2.4428 H 0 0 0 0 0 0 -4.2010 13.1157 -3.3721 H 0 0 0 0 0 0 -6.3084 12.0870 -4.1970 H 0 0 0 0 0 0 -6.6305 9.6627 -4.0895 H 0 0 0 0 0 0 -5.9012 6.1719 -3.4483 H 0 0 0 0 0 0 -6.8545 7.5959 -3.0563 H 0 0 0 0 0 0 -6.0946 7.4329 -4.6596 H 0 0 0 0 0 0 -1.2666 1.3272 0.5461 N 0 3 0 0 0 0 -2.1871 1.2215 0.9488 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 54 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 54 55 1 0 0 0 M CHG 3 25 1 27 -1 54 1 M END > ZINC04131968 > 95.9373 > 0.000135176 > 1 > ZINC04131968-3474 $$$$ ZINC04132249 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.1870 4.8742 3.7377 C 0 0 0 0 0 0 8.4008 4.8167 2.7967 C 0 0 0 0 0 0 7.8445 6.5516 1.1012 C 0 0 0 0 0 0 6.8455 6.7950 -0.0414 C 0 0 0 0 0 0 8.9324 4.4173 0.4101 C 0 0 0 0 0 0 8.6782 2.9984 0.1518 N 0 0 0 0 0 0 9.6303 2.0843 -0.3429 C 0 0 0 0 0 0 10.9903 2.2888 -0.6506 C 0 0 0 0 0 0 11.7269 1.1850 -1.1376 C 0 0 0 0 0 0 11.1126 -0.0799 -1.3100 C 0 0 0 0 0 0 9.7466 -0.2656 -1.0003 C 0 0 0 0 0 0 9.0269 0.8411 -0.5172 C 0 0 0 0 0 0 7.6331 0.9638 -0.1271 C 0 0 0 0 0 0 6.7520 0.0233 -0.1433 N 0 0 0 0 0 0 5.4742 0.2814 0.2465 N 0 0 0 0 0 0 4.5032 -0.6417 0.2970 C 0 0 0 0 0 0 4.6888 -1.8158 -0.0160 O 0 0 0 0 0 0 3.1637 -0.1902 0.7361 C 0 0 0 0 0 0 1.9790 -0.8795 0.7801 C 0 0 0 0 0 0 0.8908 -0.1002 1.2745 C 0 0 0 0 0 0 1.2583 1.1782 1.6064 C 0 0 0 0 0 0 2.9565 1.4507 1.3190 S 0 0 0 0 0 0 7.4830 2.3904 0.2870 C 0 0 0 0 0 0 6.4531 2.9379 0.6976 O 0 0 0 0 0 0 6.7401 5.8672 3.7895 H 0 0 0 0 0 0 6.4093 4.1722 3.4318 H 0 0 0 0 0 0 7.4784 4.6049 4.7543 H 0 0 0 0 0 0 8.8209 3.8114 2.8690 H 0 0 0 0 0 0 9.1845 5.4986 3.1326 H 0 0 0 0 0 0 7.4591 7.0597 1.9861 H 0 0 0 0 0 0 8.8045 7.0228 0.8819 H 0 0 0 0 0 0 6.6868 7.8648 -0.1884 H 0 0 0 0 0 0 7.1872 6.3922 -0.9951 H 0 0 0 0 0 0 5.8711 6.3547 0.1771 H 0 0 0 0 0 0 9.9671 4.5561 0.7274 H 0 0 0 0 0 0 8.8597 4.9043 -0.5628 H 0 0 0 0 0 0 11.4771 3.2455 -0.5303 H 0 0 0 0 0 0 12.7734 1.3029 -1.3851 H 0 0 0 0 0 0 11.6932 -0.9120 -1.6851 H 0 0 0 0 0 0 9.2679 -1.2269 -1.1325 H 0 0 0 0 0 0 5.2688 1.2371 0.5124 H 0 0 0 0 0 0 1.8675 -1.9105 0.4739 H 0 0 0 0 0 0 -0.1083 -0.5033 1.3676 H 0 0 0 0 0 0 0.6350 1.9685 2.0018 H 0 0 0 0 0 0 8.0338 5.1032 1.3836 N 0 3 0 0 0 0 7.1330 4.6478 1.2420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 45 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 45 1 0 0 0 6 23 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 23 24 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04132249 > 76.1789 > 5.30131e-05 > 1 > ZINC04132249-3475 $$$$ ZINC04132254 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 10.5942 -0.2689 -0.1520 C 0 0 0 0 0 0 11.2145 1.0034 -0.0939 C 0 0 0 0 0 0 10.4414 2.1856 -0.0408 C 0 0 0 0 0 0 9.0383 2.0507 -0.0472 C 0 0 0 0 0 0 8.4299 0.7992 -0.1075 C 0 0 0 0 0 0 9.1861 -0.3846 -0.1599 C 0 0 0 0 0 0 6.9912 1.0015 -0.0971 C 0 0 0 0 0 0 6.0932 0.0779 -0.1304 N 0 0 0 0 0 0 4.7747 0.4138 -0.1132 N 0 0 0 0 0 0 3.7729 -0.4771 -0.1027 C 0 0 0 0 0 0 3.9673 -1.6913 -0.1016 O 0 0 0 0 0 0 2.3919 0.0560 -0.0954 C 0 0 0 0 0 0 1.1954 -0.6130 -0.1317 C 0 0 0 0 0 0 0.0627 0.2545 -0.1076 C 0 0 0 0 0 0 0.4081 1.5800 -0.0514 C 0 0 0 0 0 0 2.1390 1.7898 -0.0258 S 0 0 0 0 0 0 6.8201 2.4821 -0.0181 C 0 0 0 0 0 0 5.7530 3.0933 0.0698 O 0 0 0 0 0 0 8.0423 3.0470 -0.0020 N 0 0 0 0 0 0 8.2930 4.4857 0.0559 C 0 0 0 0 0 0 7.2210 5.0804 2.2226 C 0 0 0 0 0 0 7.4681 5.6467 3.6324 C 0 0 0 0 0 0 8.0621 7.0595 3.5707 C 0 0 0 0 0 0 9.3255 7.0618 2.7012 C 0 0 0 0 0 0 9.0370 6.4781 1.3071 C 0 0 0 0 0 0 11.2031 -1.1622 -0.1948 H 0 0 0 0 0 0 12.2947 1.0643 -0.0960 H 0 0 0 0 0 0 10.9360 3.1448 -0.0070 H 0 0 0 0 0 0 8.7032 -1.3519 -0.2065 H 0 0 0 0 0 0 4.5638 1.4059 -0.1058 H 0 0 0 0 0 0 1.1058 -1.6896 -0.1752 H 0 0 0 0 0 0 -0.9503 -0.1227 -0.1327 H 0 0 0 0 0 0 -0.2473 2.4398 -0.0248 H 0 0 0 0 0 0 9.1866 4.6753 -0.5406 H 0 0 0 0 0 0 7.4931 5.0090 -0.4741 H 0 0 0 0 0 0 6.4310 5.6455 1.7233 H 0 0 0 0 0 0 6.8533 4.0594 2.3274 H 0 0 0 0 0 0 8.1377 4.9889 4.1895 H 0 0 0 0 0 0 6.5317 5.6651 4.1937 H 0 0 0 0 0 0 8.2941 7.4158 4.5763 H 0 0 0 0 0 0 7.3263 7.7558 3.1634 H 0 0 0 0 0 0 10.1153 6.4919 3.1943 H 0 0 0 0 0 0 9.7047 8.0814 2.6071 H 0 0 0 0 0 0 9.9643 6.4607 0.7315 H 0 0 0 0 0 0 8.3467 7.1307 0.7681 H 0 0 0 0 0 0 8.4636 5.1066 1.3978 N 0 3 0 0 0 0 9.1442 4.5442 1.8894 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04132254 > 85.7822 > 7.98426e-05 > 1 > ZINC04132254-3476 $$$$ ZINC04132258 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.2301 9.2699 -3.7529 C 0 0 0 0 0 0 1.7961 10.4031 -2.8097 C 0 0 0 0 0 0 3.6191 10.4132 -1.1155 C 0 0 0 0 0 0 4.1621 9.5398 0.0269 C 0 0 0 0 0 0 1.2526 10.7819 -0.4225 C 0 0 0 0 0 0 -0.0149 10.0967 -0.1603 N 0 0 0 0 0 0 -1.1788 10.7144 0.3403 C 0 0 0 0 0 0 -1.4089 12.0699 0.6493 C 0 0 0 0 0 0 -2.6854 12.4237 1.1427 C 0 0 0 0 0 0 -3.6934 11.4442 1.3200 C 0 0 0 0 0 0 -3.4435 10.0888 1.0089 C 0 0 0 0 0 0 -2.1696 9.7517 0.5193 C 0 0 0 0 0 0 -1.6184 8.4663 0.1264 C 0 0 0 0 0 0 -2.2360 7.3349 0.1470 N 0 0 0 0 0 0 -1.5949 6.1995 -0.2458 N 0 0 0 0 0 0 -2.1606 4.9868 -0.2834 C 0 0 0 0 0 0 -3.3303 4.7747 0.0307 O 0 0 0 0 0 0 -1.2762 3.8964 -0.7384 C 0 0 0 0 0 0 -1.5219 2.5593 -0.8903 C 0 0 0 0 0 0 -0.3132 1.9719 -1.3578 C 0 0 0 0 0 0 0.5871 2.9938 -1.4589 C 0 0 0 0 0 0 0.0182 4.1750 -1.0867 O 0 0 0 0 0 0 -0.2189 8.7714 -0.2948 C 0 0 0 0 0 0 0.6216 7.9654 -0.7096 O 0 0 0 0 0 0 3.3130 9.1567 -3.8061 H 0 0 0 0 0 0 1.8075 8.3109 -3.4479 H 0 0 0 0 0 0 1.8819 9.4637 -4.7688 H 0 0 0 0 0 0 0.7098 10.4875 -2.8813 H 0 0 0 0 0 0 2.1982 11.3613 -3.1444 H 0 0 0 0 0 0 4.2215 10.2050 -2.0007 H 0 0 0 0 0 0 3.7682 11.4722 -0.8965 H 0 0 0 0 0 0 5.2282 9.7219 0.1732 H 0 0 0 0 0 0 3.6736 9.7393 0.9809 H 0 0 0 0 0 0 4.0467 8.4767 -0.1913 H 0 0 0 0 0 0 1.0597 11.8077 -0.7406 H 0 0 0 0 0 0 1.7400 10.8668 0.5493 H 0 0 0 0 0 0 -0.6534 12.8318 0.5253 H 0 0 0 0 0 0 -2.8998 13.4544 1.3914 H 0 0 0 0 0 0 -4.6635 11.7351 1.7000 H 0 0 0 0 0 0 -4.2062 9.3335 1.1451 H 0 0 0 0 0 0 -0.6242 6.2888 -0.5247 H 0 0 0 0 0 0 -2.4653 2.0728 -0.6847 H 0 0 0 0 0 0 -0.1278 0.9323 -1.5894 H 0 0 0 0 0 0 1.6227 3.0486 -1.7637 H 0 0 0 0 0 0 2.1836 10.1422 -1.3971 N 0 3 0 0 0 0 2.0316 9.1441 -1.2564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 45 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 45 1 0 0 0 6 23 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 23 24 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04132258 > 76.9904 > 7.44301e-05 > 1 > ZINC04132258-3477 $$$$ ZINC04132792 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -0.0579 0.8836 -0.0776 C 0 0 0 0 0 0 1.2394 1.4435 -0.1273 C 0 0 0 0 0 0 1.3484 2.8319 -0.2994 C 0 0 0 0 0 0 0.2347 3.6354 -0.4191 C 0 0 0 0 0 0 -1.0652 3.1085 -0.3742 C 0 0 0 0 0 0 -1.2077 1.7098 -0.1997 C 0 0 0 0 0 0 -2.5888 1.0991 -0.1207 C 0 0 0 0 0 0 -4.3543 0.4664 1.5200 C 0 0 0 0 0 0 -4.6218 0.2176 3.0024 C 0 0 0 0 0 0 -5.7387 0.6717 3.6148 C 0 0 0 0 0 0 -6.0176 0.3930 5.0254 C 0 0 0 0 0 0 -7.1706 0.8660 5.6815 C 0 0 0 0 0 0 -7.3871 0.5523 7.0376 C 0 0 0 0 0 0 -6.4294 -0.2197 7.7480 C 0 0 0 0 0 0 -5.2827 -0.6990 7.0847 C 0 0 0 0 0 0 -5.0787 -0.3894 5.7255 C 0 0 0 0 0 0 -3.9261 -0.8465 5.0389 N 0 0 0 0 0 0 -3.2559 -1.3921 5.5617 H 0 0 0 0 0 0 -3.6287 -0.5653 3.7571 C 0 0 0 0 0 0 -2.5547 -0.9021 3.2627 O 0 0 0 0 0 0 -6.5993 -0.5212 9.0791 O 0 0 0 0 0 0 -7.5747 0.2739 9.7463 C 0 0 0 0 0 0 -8.8410 0.3694 8.8807 C 0 0 0 0 0 0 -8.5292 1.0135 7.6492 O 0 0 0 0 0 0 0.6184 4.9264 -0.5729 O 0 0 0 0 0 0 2.0249 4.9137 -0.5630 C 0 0 0 0 0 0 2.4677 3.5932 -0.3756 O 0 0 0 0 0 0 -0.1532 -0.1861 0.0499 H 0 0 0 0 0 0 2.1248 0.8294 -0.0398 H 0 0 0 0 0 0 -1.9134 3.7699 -0.4790 H 0 0 0 0 0 0 -3.2939 1.6991 -0.6993 H 0 0 0 0 0 0 -2.5770 0.1000 -0.5607 H 0 0 0 0 0 0 -5.1126 1.1291 1.0997 H 0 0 0 0 0 0 -4.4400 -0.4904 1.0010 H 0 0 0 0 0 0 -6.4830 1.2365 3.0715 H 0 0 0 0 0 0 -7.9029 1.4605 5.1552 H 0 0 0 0 0 0 -4.5679 -1.2931 7.6354 H 0 0 0 0 0 0 -7.8057 -0.1835 10.7085 H 0 0 0 0 0 0 -7.1685 1.2658 9.9497 H 0 0 0 0 0 0 -9.2538 -0.6218 8.6870 H 0 0 0 0 0 0 -9.6108 0.9444 9.3957 H 0 0 0 0 0 0 2.4030 5.2944 -1.5132 H 0 0 0 0 0 0 2.3955 5.5441 0.2467 H 0 0 0 0 0 0 -3.0044 1.0346 1.2913 N 0 3 0 0 0 0 -2.9371 1.9586 1.6934 H 0 0 0 0 0 0 -2.3444 0.4348 1.7814 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 44 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 1 44 1 M END > ZINC04132792 > 25.156 > 9.72001e-05 > 1 > ZINC04132792-3478 $$$$ ZINC04132792 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -0.0867 0.9517 -0.2409 C 0 0 0 0 0 0 1.2048 1.5268 -0.2628 C 0 0 0 0 0 0 1.2998 2.9267 -0.2425 C 0 0 0 0 0 0 0.1782 3.7271 -0.2051 C 0 0 0 0 0 0 -1.1162 3.1854 -0.1837 C 0 0 0 0 0 0 -1.2446 1.7745 -0.2004 C 0 0 0 0 0 0 -2.6191 1.1454 -0.1536 C 0 0 0 0 0 0 -4.3313 0.3155 1.4430 C 0 0 0 0 0 0 -4.6073 0.0674 2.9161 C 0 0 0 0 0 0 -5.7034 0.6753 3.5663 C 0 0 0 0 0 0 -5.9334 0.3886 4.9278 C 0 0 0 0 0 0 -7.0224 0.9765 5.6019 C 0 0 0 0 0 0 -7.2562 0.6859 6.9575 C 0 0 0 0 0 0 -6.3762 -0.1827 7.6505 C 0 0 0 0 0 0 -5.2977 -0.7751 6.9664 C 0 0 0 0 0 0 -5.0562 -0.5029 5.6033 C 0 0 0 0 0 0 -4.0095 -1.0783 4.9681 N 0 0 0 0 0 0 -2.3476 -1.9950 3.6978 H 0 0 0 0 0 0 -3.8002 -0.8086 3.6725 C 0 0 0 0 0 0 -2.7076 -1.3617 3.0859 O 0 0 0 0 0 0 -6.5582 -0.4699 8.9837 O 0 0 0 0 0 0 -7.4344 0.4210 9.6667 C 0 0 0 0 0 0 -8.6958 0.6519 8.8197 C 0 0 0 0 0 0 -8.3357 1.2630 7.5844 O 0 0 0 0 0 0 0.5488 5.0309 -0.1918 O 0 0 0 0 0 0 1.9546 5.0320 -0.2384 C 0 0 0 0 0 0 2.4112 3.7030 -0.2553 O 0 0 0 0 0 0 -0.1708 -0.1261 -0.2635 H 0 0 0 0 0 0 2.0965 0.9166 -0.2983 H 0 0 0 0 0 0 -1.9709 3.8465 -0.1622 H 0 0 0 0 0 0 -3.3396 1.7911 -0.6594 H 0 0 0 0 0 0 -2.6088 0.1930 -0.6873 H 0 0 0 0 0 0 -5.1095 0.9487 1.0133 H 0 0 0 0 0 0 -4.3691 -0.6410 0.9176 H 0 0 0 0 0 0 -6.3716 1.3425 3.0399 H 0 0 0 0 0 0 -7.6956 1.6471 5.0887 H 0 0 0 0 0 0 -4.6433 -1.4441 7.5061 H 0 0 0 0 0 0 -7.6983 -0.0130 10.6313 H 0 0 0 0 0 0 -6.9229 1.3639 9.8658 H 0 0 0 0 0 0 -9.2132 -0.2899 8.6307 H 0 0 0 0 0 0 -9.3935 1.3031 9.3466 H 0 0 0 0 0 0 2.2926 5.5461 -1.1397 H 0 0 0 0 0 0 2.3540 5.5469 0.6367 H 0 0 0 0 0 0 -3.0082 0.9423 1.2532 N 0 3 0 0 0 0 -2.9775 1.8313 1.7308 H 0 0 0 0 0 0 -2.3230 0.3318 1.6831 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 44 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 1 44 1 M END > ZINC04132792 > 9.18415 > 0.000101973 > 1 > ZINC04132792-3479 $$$$ ZINC04134825 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.1866 2.7732 -0.1884 C 0 0 0 0 0 0 3.1929 2.4009 -1.2956 C 0 0 0 0 0 0 2.0087 1.6054 -0.7665 C 0 0 0 0 0 0 2.0243 0.2000 -0.8772 C 0 0 0 0 0 0 0.9473 -0.5723 -0.3913 C 0 0 0 0 0 0 0.9607 -2.0548 -0.4998 C 0 0 0 0 0 0 1.9138 -2.6449 -1.0151 O 0 0 0 0 0 0 -0.2220 -2.7746 0.0440 C 0 0 0 0 0 0 -1.2023 -2.0231 0.6004 C 0 0 0 0 0 0 -1.2122 -0.6533 0.7111 O 0 0 0 0 0 0 -0.1592 0.0679 0.2040 C 0 0 0 0 0 0 -0.1907 1.4765 0.3059 C 0 0 0 0 0 0 0.9002 2.2427 -0.1652 C 0 0 0 0 0 0 0.8868 3.5985 -0.0092 O 0 0 0 0 0 0 -1.4071 2.1513 0.9250 C 0 0 0 0 0 0 -0.2856 2.8953 3.0063 C 0 0 0 0 0 0 -2.6945 2.3961 3.0091 C 0 0 0 0 0 0 -0.3604 -4.2464 0.0162 C 0 0 0 0 0 0 0.5271 -5.0835 -0.5554 N 0 0 0 0 0 0 1.3770 -4.7755 -1.0121 H 0 0 0 0 0 0 0.0575 -6.3725 -0.3834 C 0 0 0 0 0 0 0.5285 -7.6451 -0.7485 C 0 0 0 0 0 0 -0.2330 -8.7780 -0.3976 C 0 0 0 0 0 0 -1.4459 -8.6273 0.3083 C 0 0 0 0 0 0 -1.9085 -7.3432 0.6700 C 0 0 0 0 0 0 -1.1639 -6.1959 0.3297 C 0 0 0 0 0 0 -1.4130 -4.8542 0.5752 N 0 0 0 0 0 0 3.7221 3.3867 0.5836 H 0 0 0 0 0 0 4.5897 1.8809 0.2921 H 0 0 0 0 0 0 5.0288 3.3341 -0.5956 H 0 0 0 0 0 0 3.7074 1.8146 -2.0589 H 0 0 0 0 0 0 2.8396 3.2963 -1.8081 H 0 0 0 0 0 0 2.8725 -0.2925 -1.3349 H 0 0 0 0 0 0 -2.0995 -2.4544 1.0227 H 0 0 0 0 0 0 1.6277 4.0197 -0.4281 H 0 0 0 0 0 0 -1.5002 3.1858 0.5902 H 0 0 0 0 0 0 -2.2963 1.6434 0.5473 H 0 0 0 0 0 0 -0.3850 3.9496 2.7419 H 0 0 0 0 0 0 -0.2913 2.8176 4.0945 H 0 0 0 0 0 0 0.6948 2.5572 2.6681 H 0 0 0 0 0 0 -3.4686 1.7310 2.6222 H 0 0 0 0 0 0 -2.6697 2.2690 4.0927 H 0 0 0 0 0 0 -2.9941 3.4239 2.7963 H 0 0 0 0 0 0 1.4560 -7.7605 -1.2891 H 0 0 0 0 0 0 0.1110 -9.7676 -0.6697 H 0 0 0 0 0 0 -2.0244 -9.5024 0.5729 H 0 0 0 0 0 0 -2.8359 -7.2292 1.2088 H 0 0 0 0 0 0 -1.3764 2.0858 2.4073 N 0 3 0 0 0 0 -1.1785 1.1183 2.6268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 48 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 48 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 48 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04134825 > 22.1587 > 0.000121355 > 1 > ZINC04134825-3480 $$$$ ZINC04134825 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.2003 2.7262 1.2896 C 0 0 0 0 0 0 3.7367 2.1841 -0.0679 C 0 0 0 0 0 0 2.4165 1.4322 0.0290 C 0 0 0 0 0 0 2.4336 0.0259 0.0964 C 0 0 0 0 0 0 1.2288 -0.7035 0.1749 C 0 0 0 0 0 0 1.2483 -2.1864 0.1941 C 0 0 0 0 0 0 2.3018 -2.8253 0.2278 O 0 0 0 0 0 0 -0.0645 -2.8778 0.1563 C 0 0 0 0 0 0 -1.1735 -2.1018 0.2029 C 0 0 0 0 0 0 -1.1913 -0.7266 0.2880 O 0 0 0 0 0 0 -0.0093 -0.0247 0.2030 C 0 0 0 0 0 0 -0.0362 1.3919 0.1406 C 0 0 0 0 0 0 1.1795 2.1125 0.0484 C 0 0 0 0 0 0 1.1502 3.4757 -0.0062 O 0 0 0 0 0 0 -1.3670 2.1435 0.1251 C 0 0 0 0 0 0 -1.0086 3.4491 2.2188 C 0 0 0 0 0 0 -3.2811 2.9445 1.4496 C 0 0 0 0 0 0 -0.1610 -4.3614 0.0591 C 0 0 0 0 0 0 -1.3068 -5.1045 -0.0529 N 0 0 0 0 0 0 -2.2447 -4.7286 -0.0937 H 0 0 0 0 0 0 -0.9857 -6.4612 -0.1165 C 0 0 0 0 0 0 -1.7867 -7.5939 -0.2340 C 0 0 0 0 0 0 -1.1196 -8.8383 -0.2712 C 0 0 0 0 0 0 0.2865 -8.9229 -0.1927 C 0 0 0 0 0 0 1.0880 -7.7667 -0.0737 C 0 0 0 0 0 0 0.4189 -6.5474 -0.0383 C 0 0 0 0 0 0 3.4797 3.4241 1.7160 H 0 0 0 0 0 0 4.3473 1.9178 2.0069 H 0 0 0 0 0 0 5.1510 3.2524 1.1923 H 0 0 0 0 0 0 4.5034 1.5194 -0.4698 H 0 0 0 0 0 0 3.6510 2.9953 -0.7919 H 0 0 0 0 0 0 3.3816 -0.4964 0.0748 H 0 0 0 0 0 0 -2.1795 -2.4933 0.1802 H 0 0 0 0 0 0 2.0063 3.8605 -0.1574 H 0 0 0 0 0 0 -1.2844 3.0467 -0.4829 H 0 0 0 0 0 0 -2.1001 1.5212 -0.3901 H 0 0 0 0 0 0 -0.8929 4.3832 1.6658 H 0 0 0 0 0 0 -1.4321 3.6895 3.1953 H 0 0 0 0 0 0 -0.0152 3.0379 2.4008 H 0 0 0 0 0 0 -3.9273 2.1977 0.9856 H 0 0 0 0 0 0 -3.6612 3.1207 2.4575 H 0 0 0 0 0 0 -3.3822 3.8745 0.8863 H 0 0 0 0 0 0 -2.8662 -7.5565 -0.2971 H 0 0 0 0 0 0 -1.6956 -9.7527 -0.3627 H 0 0 0 0 0 0 0.7582 -9.8990 -0.2255 H 0 0 0 0 0 0 2.1656 -7.8522 -0.0158 H 0 0 0 0 0 0 -1.8701 2.4889 1.4830 N 0 3 0 0 0 0 -1.8554 1.6304 2.0148 H 0 0 0 0 0 0 0.8850 -5.2411 0.0686 N 0 3 0 0 0 0 1.8564 -4.9411 0.1384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 47 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 47 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 49 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 49 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC04134825 > 83.746 > 6.00713e-05 > 1 > ZINC04134825-3481 $$$$ ZINC04135250 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0360 0.5878 -2.4543 C 0 0 0 0 0 0 -0.5464 1.3258 -1.2287 C 0 0 2 0 0 0 -0.3570 2.3943 -1.3508 H 0 0 0 0 0 0 0.2125 0.8437 0.0296 C 0 0 0 0 0 0 -0.3160 1.4843 1.3164 C 0 0 0 0 0 0 -1.8183 1.2244 1.4373 C 0 0 0 0 0 0 -2.5530 1.7395 0.1920 C 0 0 0 0 0 0 -2.8667 1.4788 -2.2398 C 0 0 0 0 0 0 -4.0719 0.5229 -2.3019 C 0 0 1 0 0 0 -4.8069 0.7845 -1.5383 H 0 0 0 0 0 0 -4.7607 0.4999 -3.6736 C 0 0 0 0 0 0 -5.9572 -0.2420 -3.5044 O 0 0 0 0 0 0 -6.7815 -0.4132 -4.5955 C 0 0 0 0 0 0 -6.5069 0.0928 -5.8911 C 0 0 0 0 0 0 -7.4082 -0.1315 -6.9501 C 0 0 0 0 0 0 -8.5928 -0.8615 -6.7320 C 0 0 0 0 0 0 -9.4971 -1.0878 -7.7901 C 0 0 0 0 0 0 -10.6795 -1.8189 -7.5633 C 0 0 0 0 0 0 -10.9609 -2.3252 -6.2797 C 0 0 0 0 0 0 -10.0606 -2.1018 -5.2197 C 0 0 0 0 0 0 -8.8751 -1.3704 -5.4415 C 0 0 0 0 0 0 -7.9692 -1.1428 -4.3858 C 0 0 0 0 0 0 -3.5624 -0.7716 -2.0345 O 0 0 0 0 0 0 -0.2722 -0.4587 -2.4831 H 0 0 0 0 0 0 -0.2337 1.0498 -3.4032 H 0 0 0 0 0 0 1.1270 0.5979 -2.4293 H 0 0 0 0 0 0 0.1440 -0.2428 0.1146 H 0 0 0 0 0 0 1.2769 1.0677 -0.0664 H 0 0 0 0 0 0 0.2082 1.0769 2.1830 H 0 0 0 0 0 0 -0.1163 2.5574 1.3132 H 0 0 0 0 0 0 -2.2078 1.7152 2.3312 H 0 0 0 0 0 0 -2.0041 0.1570 1.5718 H 0 0 0 0 0 0 -2.4623 2.8261 0.1362 H 0 0 0 0 0 0 -3.6160 1.5220 0.3022 H 0 0 0 0 0 0 -3.1869 2.5217 -2.2073 H 0 0 0 0 0 0 -2.3190 1.3692 -3.1725 H 0 0 0 0 0 0 -5.0035 1.5176 -3.9850 H 0 0 0 0 0 0 -4.1145 0.0527 -4.4317 H 0 0 0 0 0 0 -5.6136 0.6569 -6.1078 H 0 0 0 0 0 0 -7.1872 0.2591 -7.9329 H 0 0 0 0 0 0 -9.2912 -0.7039 -8.7789 H 0 0 0 0 0 0 -11.3716 -1.9916 -8.3752 H 0 0 0 0 0 0 -11.8688 -2.8859 -6.1085 H 0 0 0 0 0 0 -10.2871 -2.4952 -4.2393 H 0 0 0 0 0 0 -8.1869 -1.5316 -3.4021 H 0 0 0 0 0 0 -4.2458 -1.3966 -2.2695 H 0 0 0 0 0 0 -2.0243 1.1303 -1.0622 N 0 3 1 0 0 0 -2.1887 0.1265 -1.0029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 47 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04135250 > 2_R_47_4_1_3 > 9_S_23_11_8_10 > 47_S_2_8_7_48 > 43.8127 > 5.95119e-05 > 1 > 2_R_47_4_1_3 > 9_S_23_11_8_10 > 47_S_2_8_7_48 > 2_R_47_4_1_3 > 9_S_23_11_8_10 > 47_S_2_8_7_48 > ZINC04135250-3482 $$$$ ZINC04135817 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -4.1799 6.9349 -0.9178 C 0 0 0 0 0 0 -4.8478 5.5833 -1.0933 C 0 0 0 0 0 0 -5.6429 5.3178 -2.1430 C 0 0 0 0 0 0 -4.5667 4.5534 -0.0107 C 0 0 0 0 0 0 -2.7503 3.4726 1.2637 C 0 0 0 0 0 0 -1.2389 3.1814 1.3127 C 0 0 0 0 0 0 -0.7798 2.5083 0.1046 N 0 0 0 0 0 0 -1.2218 3.0414 -1.1818 C 0 0 0 0 0 0 -2.7205 3.4007 -1.2064 C 0 0 0 0 0 0 0.2829 1.6715 0.1193 C 0 0 0 0 0 0 1.6137 2.1237 0.3816 C 0 0 0 0 0 0 2.7573 1.2588 0.2872 C 0 0 0 0 0 0 2.5729 -0.0873 -0.0903 C 0 0 0 0 0 0 1.2525 -0.5413 -0.3327 C 0 0 0 0 0 0 0.1208 0.3223 -0.1980 N 0 0 0 0 0 0 -1.0196 -0.4146 -0.4189 C 0 0 0 0 0 0 -2.4061 -0.1628 -0.3575 C 0 0 0 0 0 0 -3.3185 -1.1874 -0.6743 C 0 0 0 0 0 0 -2.8464 -2.4614 -1.0436 C 0 0 0 0 0 0 -1.4618 -2.7165 -1.0793 C 0 0 0 0 0 0 -0.5355 -1.7017 -0.7584 C 0 0 0 0 0 0 0.8429 -1.7583 -0.7047 N 0 0 0 0 0 0 3.7266 -0.9745 -0.2171 C 0 0 0 0 0 0 4.6519 -1.6639 -0.3134 N 0 0 0 0 0 0 4.0212 2.0273 0.6125 C 0 0 0 0 0 0 3.6216 3.5019 0.6019 C 0 0 0 0 0 0 2.0983 3.5098 0.7579 C 0 0 0 0 0 0 -3.0938 6.8572 -0.9589 H 0 0 0 0 0 0 -4.4871 7.6296 -1.7021 H 0 0 0 0 0 0 -4.4611 7.3816 0.0372 H 0 0 0 0 0 0 -6.1255 4.3582 -2.2702 H 0 0 0 0 0 0 -5.8364 6.0621 -2.9046 H 0 0 0 0 0 0 -5.1959 3.6706 -0.1451 H 0 0 0 0 0 0 -4.8528 4.9942 0.9463 H 0 0 0 0 0 0 -3.3119 2.5410 1.3558 H 0 0 0 0 0 0 -3.0248 4.0823 2.1266 H 0 0 0 0 0 0 -1.0129 2.5605 2.1832 H 0 0 0 0 0 0 -0.6789 4.1090 1.4395 H 0 0 0 0 0 0 -0.6203 3.9215 -1.4153 H 0 0 0 0 0 0 -1.0120 2.3135 -1.9704 H 0 0 0 0 0 0 -3.3218 2.4949 -1.2897 H 0 0 0 0 0 0 -2.9260 3.9746 -2.1115 H 0 0 0 0 0 0 -2.7852 0.7891 -0.0433 H 0 0 0 0 0 0 -4.3825 -1.0081 -0.6262 H 0 0 0 0 0 0 -3.5418 -3.2522 -1.2847 H 0 0 0 0 0 0 -1.0969 -3.6980 -1.3437 H 0 0 0 0 0 0 4.3748 1.7247 1.5997 H 0 0 0 0 0 0 4.8169 1.8180 -0.1050 H 0 0 0 0 0 0 3.8732 3.9147 -0.3765 H 0 0 0 0 0 0 4.1461 4.1007 1.3482 H 0 0 0 0 0 0 1.6346 4.2748 0.1349 H 0 0 0 0 0 0 1.8240 3.7018 1.7956 H 0 0 0 0 0 0 -3.1338 4.1631 0.0041 N 0 3 0 0 0 0 -2.6113 5.0266 -0.0143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 53 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 23 24 3 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04135817 > 79.9548 > 8.10523e-05 > 1 > ZINC04135817-3483 $$$$ ZINC04135817 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -3.6995 7.1512 -0.6633 C 0 0 0 0 0 0 -4.5652 5.9493 -0.9954 C 0 0 0 0 0 0 -5.3463 5.9212 -2.0879 C 0 0 0 0 0 0 -4.4987 4.7873 -0.0172 C 0 0 0 0 0 0 -2.9213 3.3195 1.1941 C 0 0 0 0 0 0 -1.4604 2.8342 1.2658 C 0 0 0 0 0 0 -0.9871 2.2396 0.0116 N 0 0 0 0 0 0 -1.3241 2.9708 -1.2143 C 0 0 0 0 0 0 -2.7820 3.4732 -1.2486 C 0 0 0 0 0 0 0.1614 1.5226 0.0258 C 0 0 0 0 0 0 1.4039 2.1919 0.2458 C 0 0 0 0 0 0 2.6160 1.4090 0.2334 C 0 0 0 0 0 0 2.5129 0.0123 0.0085 C 0 0 0 0 0 0 1.2269 -0.5628 -0.1955 C 0 0 0 0 0 0 0.0871 0.1290 -0.1918 N 0 0 0 0 0 0 -0.9525 -0.7632 -0.4139 C 0 0 0 0 0 0 -2.3302 -0.5483 -0.4903 C 0 0 0 0 0 0 -3.1444 -1.6770 -0.7316 C 0 0 0 0 0 0 -2.5907 -2.9647 -0.8875 C 0 0 0 0 0 0 -1.1991 -3.1769 -0.8060 C 0 0 0 0 0 0 -0.4178 -2.0499 -0.5668 C 0 0 0 0 0 0 3.7109 -0.8149 -0.0110 C 0 0 0 0 0 0 4.6505 -1.4829 -0.0293 N 0 0 0 0 0 0 3.8114 2.3069 0.4765 C 0 0 0 0 0 0 3.2849 3.7371 0.3360 C 0 0 0 0 0 0 1.7651 3.6411 0.5069 C 0 0 0 0 0 0 -2.6382 6.9053 -0.6842 H 0 0 0 0 0 0 -3.8603 7.9606 -1.3783 H 0 0 0 0 0 0 -3.9470 7.5422 0.3250 H 0 0 0 0 0 0 -5.9718 5.0723 -2.3280 H 0 0 0 0 0 0 -5.3850 6.7593 -2.7722 H 0 0 0 0 0 0 -5.2473 4.0314 -0.2642 H 0 0 0 0 0 0 -4.7621 5.1736 0.9696 H 0 0 0 0 0 0 -3.5969 2.4628 1.1547 H 0 0 0 0 0 0 -3.1635 3.8647 2.1086 H 0 0 0 0 0 0 -1.3571 2.1078 2.0752 H 0 0 0 0 0 0 -0.8167 3.6738 1.5310 H 0 0 0 0 0 0 -0.6461 3.8188 -1.3213 H 0 0 0 0 0 0 -1.1409 2.3324 -2.0815 H 0 0 0 0 0 0 -3.4606 2.6314 -1.3973 H 0 0 0 0 0 0 -2.9096 4.1270 -2.1132 H 0 0 0 0 0 0 -2.7746 0.4253 -0.3690 H 0 0 0 0 0 0 -4.2184 -1.5591 -0.7978 H 0 0 0 0 0 0 -3.2463 -3.8072 -1.0709 H 0 0 0 0 0 0 -0.7799 -4.1675 -0.9236 H 0 0 0 0 0 0 4.1909 2.1319 1.4848 H 0 0 0 0 0 0 4.6225 2.1047 -0.2255 H 0 0 0 0 0 0 3.4971 4.0794 -0.6784 H 0 0 0 0 0 0 3.7607 4.4455 1.0163 H 0 0 0 0 0 0 1.2450 4.3229 -0.1649 H 0 0 0 0 0 0 1.4892 3.8938 1.5310 H 0 0 0 0 0 0 -3.1424 4.1817 0.0072 N 0 3 0 0 0 0 -2.4994 4.9560 0.0948 H 0 0 0 0 0 0 0.9636 -1.8640 -0.4193 N 0 3 0 0 0 0 1.6703 -2.5911 -0.4684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 52 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 54 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 54 1 0 0 0 22 23 3 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC04135817 > 142.682 > 8.15859e-05 > 1 > ZINC04135817-3484 $$$$ ZINC04136182 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -5.1005 4.9565 -0.3581 C 0 0 0 0 0 0 -4.7212 4.0534 -1.3695 C 0 0 0 0 0 0 -3.5303 3.3128 -1.2462 C 0 0 0 0 0 0 -2.7207 3.4784 -0.0982 C 0 0 0 0 0 0 -3.0825 4.4010 0.9142 C 0 0 0 0 0 0 -4.2831 5.1292 0.7756 C 0 0 0 0 0 0 -2.1483 4.4376 1.9315 N 0 0 0 0 0 0 -1.1746 3.5910 1.5776 C 0 0 0 0 0 0 -1.5351 2.9448 0.3557 N 0 0 0 0 0 0 -0.7284 1.9427 -0.1864 C 0 0 0 0 0 0 0.4936 1.6445 0.4862 C 0 0 0 0 0 0 0.8953 2.3219 1.6876 C 0 0 0 0 0 0 0.0395 3.2941 2.2486 C 0 0 0 0 0 0 0.4077 3.9596 3.4954 C 0 0 0 0 0 0 0.7106 4.4757 4.4867 N 0 0 0 0 0 0 2.2420 1.8027 2.1478 C 0 0 0 0 0 0 2.5078 0.5442 1.3207 C 0 0 0 0 0 0 1.5669 0.6419 0.1158 C 0 0 0 0 0 0 -1.2065 1.2338 -1.2142 N 0 0 0 0 0 0 -1.8158 -0.0715 -0.9807 C 0 0 0 0 0 0 -3.1670 0.0547 -0.2437 C 0 0 0 0 0 0 -3.8111 -1.2802 0.1651 C 0 0 0 0 0 0 -4.9162 -0.5983 2.2941 C 0 0 0 0 0 0 -6.2753 -0.3947 2.9889 C 0 0 0 0 0 0 -7.0066 -1.6114 2.9266 O 0 0 0 0 0 0 -7.2956 -2.0167 1.5967 C 0 0 0 0 0 0 -5.9686 -2.2741 0.8573 C 0 0 0 0 0 0 -6.0066 5.5365 -0.4584 H 0 0 0 0 0 0 -5.3380 3.9472 -2.2506 H 0 0 0 0 0 0 -3.2622 2.6528 -2.0551 H 0 0 0 0 0 0 -4.5611 5.8369 1.5426 H 0 0 0 0 0 0 2.2509 1.5935 3.2190 H 0 0 0 0 0 0 2.9986 2.5641 1.9505 H 0 0 0 0 0 0 2.2205 -0.3238 1.9160 H 0 0 0 0 0 0 3.5566 0.4154 1.0488 H 0 0 0 0 0 0 1.1427 -0.3266 -0.1472 H 0 0 0 0 0 0 2.0982 1.0200 -0.7587 H 0 0 0 0 0 0 -1.8349 1.8804 -1.6658 H 0 0 0 0 0 0 -1.9510 -0.5724 -1.9406 H 0 0 0 0 0 0 -1.1306 -0.6905 -0.3998 H 0 0 0 0 0 0 -3.0169 0.6613 0.6486 H 0 0 0 0 0 0 -3.8675 0.6051 -0.8721 H 0 0 0 0 0 0 -3.9919 -1.8614 -0.7413 H 0 0 0 0 0 0 -3.1250 -1.8698 0.7765 H 0 0 0 0 0 0 -4.3260 -1.3231 2.8583 H 0 0 0 0 0 0 -4.3685 0.3439 2.3263 H 0 0 0 0 0 0 -6.8415 0.4154 2.5256 H 0 0 0 0 0 0 -6.1281 -0.1215 4.0346 H 0 0 0 0 0 0 -7.8940 -1.2580 1.0889 H 0 0 0 0 0 0 -7.8952 -2.9274 1.6258 H 0 0 0 0 0 0 -6.1787 -2.5582 -0.1754 H 0 0 0 0 0 0 -5.4527 -3.1190 1.3185 H 0 0 0 0 0 0 -5.0945 -1.0723 0.8926 N 0 3 0 0 0 0 -5.5915 -0.3418 0.3985 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04136182 > 71.2268 > 0.000128124 > 1 > ZINC04136182-3485 $$$$ ZINC04136182 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -3.8326 6.9828 0.3071 C 0 0 0 0 0 0 -4.3799 5.6872 0.4018 C 0 0 0 0 0 0 -3.5596 4.5461 0.5428 C 0 0 0 0 0 0 -2.1761 4.7541 0.5811 C 0 0 0 0 0 0 -1.6516 6.0524 0.4983 C 0 0 0 0 0 0 -2.4398 7.1910 0.3571 C 0 0 0 0 0 0 0.0104 4.5590 0.7282 C 0 0 0 0 0 0 -1.1213 3.8540 0.7078 N 0 0 0 0 0 0 -1.0256 2.4452 0.8174 C 0 0 0 0 0 0 0.2366 1.7833 0.9861 C 0 0 0 0 0 0 1.4357 2.5903 1.0021 C 0 0 0 0 0 0 1.3069 3.9940 0.8666 C 0 0 0 0 0 0 2.4922 4.8396 0.8711 C 0 0 0 0 0 0 3.4216 5.5227 0.8727 N 0 0 0 0 0 0 2.6605 1.7135 1.1564 C 0 0 0 0 0 0 2.1328 0.3295 1.5266 C 0 0 0 0 0 0 0.6511 0.3299 1.1390 C 0 0 0 0 0 0 -2.1847 1.7506 0.7289 N 0 0 0 0 0 0 -2.4192 0.3217 0.9016 C 0 0 0 0 0 0 -3.8892 -0.0801 0.6834 C 0 0 0 0 0 0 -4.0948 -1.5990 0.8883 C 0 0 0 0 0 0 -6.4948 -1.5866 1.5642 C 0 0 0 0 0 0 -7.8944 -2.1475 1.2412 C 0 0 0 0 0 0 -7.8238 -3.5643 1.2076 O 0 0 0 0 0 0 -6.9625 -4.0519 0.1902 C 0 0 0 0 0 0 -5.5324 -3.5585 0.4823 C 0 0 0 0 0 0 -4.4940 7.8338 0.2010 H 0 0 0 0 0 0 -5.4557 5.5709 0.3697 H 0 0 0 0 0 0 -4.0211 3.5766 0.6288 H 0 0 0 0 0 0 -2.0240 8.1876 0.2922 H 0 0 0 0 0 0 3.3439 2.1000 1.9147 H 0 0 0 0 0 0 3.1979 1.6805 0.2071 H 0 0 0 0 0 0 2.2063 0.2151 2.6095 H 0 0 0 0 0 0 2.7026 -0.4872 1.0806 H 0 0 0 0 0 0 0.0660 -0.1844 1.8997 H 0 0 0 0 0 0 0.5096 -0.1804 0.1858 H 0 0 0 0 0 0 -2.9873 2.2880 0.4507 H 0 0 0 0 0 0 -1.7912 -0.2303 0.2011 H 0 0 0 0 0 0 -2.1179 0.0385 1.9114 H 0 0 0 0 0 0 -4.5133 0.4830 1.3779 H 0 0 0 0 0 0 -4.1961 0.2016 -0.3251 H 0 0 0 0 0 0 -3.3982 -2.1251 0.2321 H 0 0 0 0 0 0 -3.8195 -1.8806 1.9070 H 0 0 0 0 0 0 -6.2128 -1.8865 2.5757 H 0 0 0 0 0 0 -6.5432 -0.4976 1.5606 H 0 0 0 0 0 0 -8.2687 -1.7627 0.2909 H 0 0 0 0 0 0 -8.6087 -1.8470 2.0089 H 0 0 0 0 0 0 -7.3064 -3.7232 -0.7922 H 0 0 0 0 0 0 -6.9944 -5.1423 0.1901 H 0 0 0 0 0 0 -4.8631 -3.9044 -0.3077 H 0 0 0 0 0 0 -5.1801 -4.0112 1.4117 H 0 0 0 0 0 0 -5.4763 -2.0749 0.5932 N 0 3 0 0 0 0 -5.7303 -1.7161 -0.3182 H 0 0 0 0 0 0 -0.2675 5.8687 0.5969 N 0 3 0 0 0 0 0.4333 6.6021 0.5804 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 54 1 0 0 0 6 30 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 54 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC04136182 > 134.549 > 8.41774e-05 > 1 > ZINC04136182-3486 $$$$ ZINC04139194 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.6674 5.3808 1.1916 C 0 0 0 0 0 0 2.6639 4.2366 1.4249 C 0 0 1 0 0 0 1.7294 4.6777 1.7758 H 0 0 0 0 0 0 2.3718 3.4137 0.1371 C 0 0 1 0 0 0 3.3645 3.1417 -0.2277 H 0 0 0 0 0 0 1.6565 2.1053 0.3634 C 0 0 0 0 0 0 2.0265 0.8687 -0.1087 C 0 0 0 0 0 0 1.1436 -0.1769 0.2897 C 0 0 0 0 0 0 0.1072 0.2702 1.0638 C 0 0 0 0 0 0 0.1966 1.9867 1.3258 S 0 0 0 0 0 0 0.3472 4.6396 -0.7596 C 0 0 0 0 0 0 -0.1081 5.5955 -1.8753 C 0 0 0 0 0 0 0.0966 4.9604 -3.1300 O 0 0 0 0 0 0 1.4588 4.6523 -3.3900 C 0 0 0 0 0 0 1.9713 3.6806 -2.3106 C 0 0 0 0 0 0 3.1811 3.3748 2.4846 N 0 0 0 0 0 0 2.6442 3.2096 3.6979 C 0 0 0 0 0 0 1.6522 3.8110 4.1106 O 0 0 0 0 0 0 3.3728 2.1534 4.5579 C 0 0 0 0 0 0 4.3548 1.5592 4.1080 O 0 0 0 0 0 0 2.8467 1.9613 5.7674 N 0 0 0 0 0 0 3.3504 1.0192 6.7515 C 0 0 0 0 0 0 2.6184 1.1445 8.0753 C 0 0 0 0 0 0 2.4181 2.4123 8.6651 C 0 0 0 0 0 0 1.7384 2.5232 9.8938 C 0 0 0 0 0 0 1.2579 1.3683 10.5400 C 0 0 0 0 0 0 1.4600 0.1019 9.9587 C 0 0 0 0 0 0 2.1400 -0.0102 8.7302 C 0 0 0 0 0 0 3.2972 6.1159 0.4776 H 0 0 0 0 0 0 3.8580 5.9191 2.1222 H 0 0 0 0 0 0 4.6288 5.0118 0.8311 H 0 0 0 0 0 0 2.8971 0.6663 -0.7168 H 0 0 0 0 0 0 1.2997 -1.2088 0.0041 H 0 0 0 0 0 0 -0.6968 -0.3058 1.5059 H 0 0 0 0 0 0 -0.2930 3.7569 -0.7868 H 0 0 0 0 0 0 0.1929 5.1139 0.2098 H 0 0 0 0 0 0 0.4323 6.5428 -1.8341 H 0 0 0 0 0 0 -1.1681 5.8280 -1.7647 H 0 0 0 0 0 0 2.0543 5.5666 -3.4149 H 0 0 0 0 0 0 1.5366 4.1956 -4.3775 H 0 0 0 0 0 0 3.0270 3.4680 -2.4868 H 0 0 0 0 0 0 1.4400 2.7303 -2.3968 H 0 0 0 0 0 0 3.9823 2.7735 2.3257 H 0 0 0 0 0 0 2.0282 2.5096 5.9963 H 0 0 0 0 0 0 3.2554 0.0050 6.3598 H 0 0 0 0 0 0 4.4143 1.1948 6.9221 H 0 0 0 0 0 0 2.7917 3.3048 8.1842 H 0 0 0 0 0 0 1.5887 3.4940 10.3444 H 0 0 0 0 0 0 0.7385 1.4530 11.4839 H 0 0 0 0 0 0 1.0948 -0.7844 10.4577 H 0 0 0 0 0 0 2.2905 -0.9882 8.2960 H 0 0 0 0 0 0 1.7720 4.2479 -0.9494 N 0 3 0 0 0 0 2.3052 5.1056 -0.9241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 52 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04139194 > 2_S_16_4_1_3 > 4_S_52_6_2_5 > 19.3176 > 8.29267e-05 > 1 > 2_S_16_4_1_3 > 4_S_52_6_2_5 > 2_S_16_4_1_3 > 4_S_52_6_2_5 > ZINC04139194-3487 $$$$ ZINC04139300 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.1696 0.3437 -1.0235 C 0 0 0 0 0 0 -1.0426 1.3823 -1.1757 C 0 0 1 0 0 0 -1.5006 2.3717 -1.1376 H 0 0 0 0 0 0 0.0170 1.2911 -0.0390 C 0 0 1 0 0 0 0.2620 0.2278 -0.0032 H 0 0 0 0 0 0 1.3277 1.9866 -0.3113 C 0 0 0 0 0 0 2.5870 1.4480 -0.1953 C 0 0 0 0 0 0 3.6275 2.3613 -0.5341 C 0 0 0 0 0 0 3.1538 3.5905 -0.9053 C 0 0 0 0 0 0 1.4172 3.6520 -0.8501 S 0 0 0 0 0 0 -0.8294 3.0419 1.5802 C 0 0 0 0 0 0 -1.5435 3.2151 2.9312 C 0 0 0 0 0 0 -0.7416 2.6277 3.9468 O 0 0 0 0 0 0 -0.5390 1.2329 3.7693 C 0 0 0 0 0 0 0.1888 0.9936 2.4330 C 0 0 0 0 0 0 -0.4265 1.2078 -2.4922 N 0 0 0 0 0 0 -0.4510 2.1150 -3.4779 C 0 0 0 0 0 0 -1.0179 3.1993 -3.3699 O 0 0 0 0 0 0 0.3562 1.7623 -4.6904 C 0 0 0 0 0 0 0.4211 0.4337 -5.1661 C 0 0 0 0 0 0 1.1813 0.1211 -6.3104 C 0 0 0 0 0 0 1.8877 1.1292 -7.0111 C 0 0 0 0 0 0 1.8012 2.4585 -6.5355 C 0 0 0 0 0 0 1.0410 2.7734 -5.3932 C 0 0 0 0 0 0 2.7260 0.8284 -8.2673 C 0 0 0 0 0 0 4.1896 1.2461 -8.0233 C 0 0 0 0 0 0 2.7234 -0.6678 -8.6497 C 0 0 0 0 0 0 2.1613 1.6186 -9.4642 C 0 0 0 0 0 0 -2.8885 0.4359 -1.8402 H 0 0 0 0 0 0 -1.7883 -0.6783 -1.0441 H 0 0 0 0 0 0 -2.7308 0.4762 -0.0990 H 0 0 0 0 0 0 2.8086 0.4353 0.1113 H 0 0 0 0 0 0 4.6740 2.0885 -0.5007 H 0 0 0 0 0 0 3.7176 4.4604 -1.2200 H 0 0 0 0 0 0 0.1091 3.5963 1.6205 H 0 0 0 0 0 0 -1.4304 3.4936 0.7906 H 0 0 0 0 0 0 -2.5365 2.7624 2.9186 H 0 0 0 0 0 0 -1.6785 4.2743 3.1545 H 0 0 0 0 0 0 -1.4946 0.7066 3.7996 H 0 0 0 0 0 0 0.0590 0.8534 4.5988 H 0 0 0 0 0 0 0.3147 -0.0791 2.2772 H 0 0 0 0 0 0 1.1910 1.4247 2.4830 H 0 0 0 0 0 0 0.1397 0.3930 -2.6736 H 0 0 0 0 0 0 -0.1234 -0.3575 -4.6728 H 0 0 0 0 0 0 1.1981 -0.9067 -6.6381 H 0 0 0 0 0 0 2.3163 3.2557 -7.0509 H 0 0 0 0 0 0 0.9847 3.7990 -5.0552 H 0 0 0 0 0 0 4.6124 0.7170 -7.1686 H 0 0 0 0 0 0 4.8164 1.0250 -8.8879 H 0 0 0 0 0 0 4.2863 2.3137 -7.8263 H 0 0 0 0 0 0 1.7179 -1.0254 -8.8744 H 0 0 0 0 0 0 3.3281 -0.8491 -9.5392 H 0 0 0 0 0 0 3.1366 -1.2889 -7.8542 H 0 0 0 0 0 0 2.2031 2.6958 -9.3039 H 0 0 0 0 0 0 2.7187 1.4112 -10.3783 H 0 0 0 0 0 0 1.1188 1.3580 -9.6506 H 0 0 0 0 0 0 -0.5650 1.6018 1.3034 N 0 3 0 0 0 0 -1.4676 1.1483 1.2935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 57 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 57 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04139300 > 2_S_16_4_1_3 > 4_S_57_6_2_5 > 26.3259 > 7.05609e-05 > 1 > 2_S_16_4_1_3 > 4_S_57_6_2_5 > 2_S_16_4_1_3 > 4_S_57_6_2_5 > ZINC04139300-3488 $$$$ ZINC04139962 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.9199 4.0042 2.3348 C 0 0 0 0 0 0 -0.4105 3.3041 1.0668 C 0 0 0 0 0 0 -0.3778 1.7776 1.2353 C 0 0 0 0 0 0 0.0969 1.0809 -0.0520 C 0 0 0 0 0 0 -0.7793 2.9227 -1.4220 C 0 0 0 0 0 0 -1.2651 3.6581 -0.1596 C 0 0 0 0 0 0 -0.4282 0.6422 -2.4432 C 0 0 1 0 0 0 0.6443 0.7715 -2.5990 H 0 0 0 0 0 0 -0.6247 -0.8574 -2.2020 C 0 0 0 0 0 0 -1.7858 -1.3600 -1.5634 C 0 0 0 0 0 0 -1.9281 -2.7415 -1.3312 C 0 0 0 0 0 0 -0.9152 -3.6319 -1.7317 C 0 0 0 0 0 0 0.2400 -3.1421 -2.3678 C 0 0 0 0 0 0 0.3852 -1.7614 -2.6014 C 0 0 0 0 0 0 -1.1162 1.1325 -3.7269 C 0 0 0 0 0 0 -2.3833 0.6468 -4.1305 C 0 0 0 0 0 0 -2.9783 1.0966 -5.3262 C 0 0 0 0 0 0 -2.3125 2.0397 -6.1337 C 0 0 0 0 0 0 -2.8825 2.5005 -7.3358 C 0 0 0 0 0 0 -2.1689 3.4470 -8.0923 C 0 0 0 0 0 0 -0.9214 3.8955 -7.6251 C 0 0 0 0 0 0 -0.3692 3.4614 -6.4741 N 0 0 0 0 0 0 -1.0487 2.5461 -5.7510 C 0 0 0 0 0 0 -0.4727 2.0911 -4.5454 C 0 0 0 0 0 0 0.7334 2.6336 -4.2009 O 0 0 0 0 0 0 -1.9397 3.7064 2.5824 H 0 0 0 0 0 0 -0.2912 3.7711 3.1956 H 0 0 0 0 0 0 -0.9137 5.0890 2.2176 H 0 0 0 0 0 0 0.6089 3.6530 0.8877 H 0 0 0 0 0 0 -1.3656 1.4087 1.5173 H 0 0 0 0 0 0 0.2879 1.5121 2.0591 H 0 0 0 0 0 0 0.0945 0.0049 0.1259 H 0 0 0 0 0 0 1.1338 1.3530 -0.2599 H 0 0 0 0 0 0 0.2182 3.2730 -1.6938 H 0 0 0 0 0 0 -1.4463 3.2030 -2.2372 H 0 0 0 0 0 0 -1.2318 4.7357 -0.3329 H 0 0 0 0 0 0 -2.3126 3.4180 0.0316 H 0 0 0 0 0 0 -2.5866 -0.7062 -1.2511 H 0 0 0 0 0 0 -2.8167 -3.1268 -0.8494 H 0 0 0 0 0 0 -1.0263 -4.6936 -1.5570 H 0 0 0 0 0 0 1.0137 -3.8304 -2.6805 H 0 0 0 0 0 0 1.2793 -1.4093 -3.0985 H 0 0 0 0 0 0 -2.9140 -0.0986 -3.5556 H 0 0 0 0 0 0 -3.9404 0.7058 -5.6305 H 0 0 0 0 0 0 -3.8434 2.1410 -7.6759 H 0 0 0 0 0 0 -2.5681 3.8270 -9.0238 H 0 0 0 0 0 0 -0.3539 4.6229 -8.1886 H 0 0 0 0 0 0 0.9624 3.2000 -4.9431 H 0 0 0 0 0 0 -0.7574 1.4433 -1.2221 N 0 3 0 0 0 0 -1.7019 1.1793 -0.9918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 49 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 7 49 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04139962 > 7_S_49_15_9_8 > 19.1469 > 0.000111713 > 1 > 7_S_49_15_9_8 > 7_S_49_15_9_8 > ZINC04139962-3489 $$$$ ZINC04140311 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -5.2223 12.3517 1.9991 C 0 0 0 0 0 0 -6.3549 11.5196 2.0837 C 0 0 0 0 0 0 -6.2654 10.2698 2.7266 C 0 0 0 0 0 0 -5.0404 9.8466 3.2857 C 0 0 0 0 0 0 -3.9088 10.6857 3.2033 C 0 0 0 0 0 0 -4.0000 11.9353 2.5602 C 0 0 0 0 0 0 -4.9357 8.4957 3.9691 C 0 0 0 0 0 0 -4.1772 7.4522 3.1214 C 0 0 0 0 0 0 -4.0727 6.1005 3.8484 C 0 0 0 0 0 0 -3.3244 5.0580 2.9985 C 0 0 0 0 0 0 -4.0495 6.1691 0.9238 C 0 0 0 0 0 0 -4.8109 7.2322 1.7330 C 0 0 0 0 0 0 -3.3304 3.7913 0.8834 C 0 0 0 0 0 0 -4.2311 3.2723 -0.2564 C 0 0 0 0 0 0 -3.6707 2.0873 -0.8776 N 0 0 0 0 0 0 -3.5120 2.0538 -2.3333 C 0 0 0 0 0 0 -3.0194 0.6116 -2.6327 C 0 0 0 0 0 0 -2.9947 0.0522 -1.3063 N 0 0 0 0 0 0 -3.3570 0.8625 -0.3339 C 0 0 0 0 0 0 -3.3602 0.4227 0.9117 N 0 0 0 0 0 0 -2.9354 -0.8900 0.6914 C 0 0 0 0 0 0 -2.6937 -1.1546 -0.7014 C 0 0 0 0 0 0 -2.2558 -2.4093 -1.1581 C 0 0 0 0 0 0 -2.0479 -3.4381 -0.2177 C 0 0 0 0 0 0 -2.2778 -3.2040 1.1554 C 0 0 0 0 0 0 -2.7177 -1.9405 1.6077 C 0 0 0 0 0 0 -5.2933 13.3138 1.5114 H 0 0 0 0 0 0 -7.2945 11.8458 1.6607 H 0 0 0 0 0 0 -7.1446 9.6449 2.7896 H 0 0 0 0 0 0 -2.9672 10.3811 3.6370 H 0 0 0 0 0 0 -3.1343 12.5800 2.5027 H 0 0 0 0 0 0 -5.9380 8.1373 4.2092 H 0 0 0 0 0 0 -4.4333 8.6395 4.9274 H 0 0 0 0 0 0 -3.1647 7.8326 2.9712 H 0 0 0 0 0 0 -5.0696 5.7322 4.0980 H 0 0 0 0 0 0 -3.5548 6.2323 4.8006 H 0 0 0 0 0 0 -3.3099 4.1080 3.5366 H 0 0 0 0 0 0 -2.2826 5.3592 2.8701 H 0 0 0 0 0 0 -3.0446 6.5292 0.6936 H 0 0 0 0 0 0 -4.5561 6.0308 -0.0317 H 0 0 0 0 0 0 -5.8583 6.9454 1.8422 H 0 0 0 0 0 0 -4.8144 8.1672 1.1691 H 0 0 0 0 0 0 -3.1183 2.9662 1.5643 H 0 0 0 0 0 0 -2.3645 4.1156 0.4917 H 0 0 0 0 0 0 -4.3860 4.0367 -1.0184 H 0 0 0 0 0 0 -5.2149 3.0017 0.1306 H 0 0 0 0 0 0 -2.7833 2.7950 -2.6649 H 0 0 0 0 0 0 -4.4617 2.2533 -2.8325 H 0 0 0 0 0 0 -2.0182 0.5866 -3.0645 H 0 0 0 0 0 0 -3.7117 0.0492 -3.2607 H 0 0 0 0 0 0 -2.0831 -2.5825 -2.2099 H 0 0 0 0 0 0 -1.7118 -4.4134 -0.5473 H 0 0 0 0 0 0 -2.1159 -4.0034 1.8669 H 0 0 0 0 0 0 -2.8924 -1.7737 2.6594 H 0 0 0 0 0 0 -3.9649 4.8817 1.6664 N 0 3 0 0 0 0 -4.9106 4.5757 1.8503 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 55 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04140311 > 55.4699 > 0.000108796 > 1 > ZINC04140311-3490 $$$$ ZINC04143195 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.9576 -1.6060 -5.7311 C 0 0 0 0 0 0 2.5007 -0.4073 -4.8843 C 0 0 0 0 0 0 2.3827 -1.3854 -2.6034 C 0 0 0 0 0 0 1.5511 -2.3905 -1.7903 C 0 0 0 0 0 0 0.6743 0.2510 -3.3413 C 0 0 0 0 0 0 -0.3984 0.4891 -4.4054 C 0 0 0 0 0 0 -1.1844 -0.6198 -4.7944 C 0 0 0 0 0 0 -2.2153 -0.4709 -5.7311 C 0 0 0 0 0 0 -2.4745 0.7886 -6.2926 C 0 0 0 0 0 0 -1.7131 1.9320 -5.9473 C 0 0 0 0 0 0 -0.6562 1.7651 -4.9940 C 0 0 0 0 0 0 -0.0608 3.0305 -4.8676 N 0 0 0 0 0 0 -0.7205 3.9586 -5.6764 C 0 0 0 0 0 0 -1.7258 3.3108 -6.3487 C 0 0 0 0 0 0 -2.6388 3.8640 -7.3035 N 0 3 0 0 0 0 -3.7089 3.2910 -7.4698 O 0 0 0 0 0 0 -2.2924 4.8736 -7.9049 O 0 5 0 0 0 0 -0.3179 5.4064 -5.7418 C 0 0 0 0 0 0 1.0485 3.3559 -4.0672 C 0 0 0 0 0 0 0.8599 3.7907 -2.7404 C 0 0 0 0 0 0 1.9762 4.0685 -1.9276 C 0 0 0 0 0 0 3.2896 3.9172 -2.4388 C 0 0 0 0 0 0 3.4608 3.4979 -3.7734 C 0 0 0 0 0 0 2.3488 3.2245 -4.5912 C 0 0 0 0 0 0 4.4342 4.1481 -1.7118 O 0 0 0 0 0 0 4.3081 4.7680 -0.4389 C 0 0 0 0 0 0 -0.9267 -1.8582 -4.2809 O 0 0 0 0 0 0 3.5526 -1.2676 -6.5810 H 0 0 0 0 0 0 3.5763 -2.3071 -5.1709 H 0 0 0 0 0 0 2.1067 -2.1569 -6.1349 H 0 0 0 0 0 0 1.9656 0.2717 -5.5496 H 0 0 0 0 0 0 3.3596 0.1548 -4.5129 H 0 0 0 0 0 0 3.2688 -1.9103 -2.9616 H 0 0 0 0 0 0 2.7529 -0.5840 -1.9609 H 0 0 0 0 0 0 0.6857 -1.9315 -1.3122 H 0 0 0 0 0 0 1.1920 -3.2106 -2.4139 H 0 0 0 0 0 0 2.1550 -2.8317 -0.9957 H 0 0 0 0 0 0 0.1389 -0.0528 -2.4415 H 0 0 0 0 0 0 1.2342 1.1304 -3.0515 H 0 0 0 0 0 0 -2.8241 -1.3113 -6.0392 H 0 0 0 0 0 0 -3.2776 0.8829 -7.0116 H 0 0 0 0 0 0 0.1977 5.7403 -4.8418 H 0 0 0 0 0 0 0.3406 5.5862 -6.5922 H 0 0 0 0 0 0 -1.1895 6.0514 -5.8582 H 0 0 0 0 0 0 -0.1378 3.9110 -2.3419 H 0 0 0 0 0 0 1.8002 4.3981 -0.9144 H 0 0 0 0 0 0 4.4607 3.4035 -4.1735 H 0 0 0 0 0 0 2.4976 2.9225 -5.6181 H 0 0 0 0 0 0 3.7855 5.7232 -0.5084 H 0 0 0 0 0 0 3.7882 4.1223 0.2698 H 0 0 0 0 0 0 5.3012 4.9660 -0.0351 H 0 0 0 0 0 0 -1.6199 -2.4806 -4.4792 H 0 0 0 0 0 0 1.6260 -0.8139 -3.7505 N 0 3 0 0 0 0 1.0013 -1.5390 -4.0960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 53 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 53 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 3 15 1 17 -1 53 1 M END > ZINC04143195 > 34.0396 > 6.67094e-05 > 1 > ZINC04143195-3491 $$$$ ZINC04144545 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -9.9539 -0.8099 -0.6979 C 0 0 0 0 0 0 -9.9265 0.5572 -0.3048 O 0 0 0 0 0 0 -8.7010 1.1769 -0.1856 C 0 0 0 0 0 0 -7.4636 0.4948 -0.2753 C 0 0 0 0 0 0 -6.2485 1.1902 -0.1302 C 0 0 0 0 0 0 -6.2398 2.5808 0.1119 C 0 0 0 0 0 0 -7.4718 3.2600 0.1991 C 0 0 0 0 0 0 -8.6948 2.5700 0.0554 C 0 0 0 0 0 0 -10.0002 3.3445 0.1457 C 0 0 0 0 0 0 -10.9122 2.2700 2.1967 C 0 0 0 0 0 0 -11.3498 2.5190 3.6505 C 0 0 0 0 0 0 -12.3347 3.5427 3.6666 O 0 0 0 0 0 0 -11.8503 4.7850 3.1781 C 0 0 0 0 0 0 -11.4368 4.6105 1.7053 C 0 0 0 0 0 0 -4.9949 3.3556 0.2521 C 0 0 0 0 0 0 -3.7389 2.9003 0.0644 C 0 0 0 0 0 0 -2.5696 3.7905 0.2397 C 0 0 0 0 0 0 -2.7226 5.0118 0.3376 O 0 0 0 0 0 0 -1.2017 3.1739 0.2570 C 0 0 0 0 0 0 -1.0409 1.8154 0.6290 C 0 0 0 0 0 0 0.2262 1.2060 0.6284 C 0 0 0 0 0 0 1.3640 1.9422 0.2552 C 0 0 0 0 0 0 2.6313 1.3223 0.2535 C 0 0 0 0 0 0 3.7757 2.0538 -0.1156 C 0 0 0 0 0 0 3.6553 3.4067 -0.4827 C 0 0 0 0 0 0 2.3913 4.0280 -0.4809 C 0 0 0 0 0 0 1.2328 3.3045 -0.1130 C 0 0 0 0 0 0 -0.0438 3.9223 -0.1072 C 0 0 0 0 0 0 -0.1355 5.2445 -0.4605 O 0 0 0 0 0 0 -9.4483 -0.9631 -1.6526 H 0 0 0 0 0 0 -9.4998 -1.4521 0.0580 H 0 0 0 0 0 0 -10.9887 -1.1299 -0.8205 H 0 0 0 0 0 0 -7.4135 -0.5687 -0.4567 H 0 0 0 0 0 0 -5.3283 0.6309 -0.2088 H 0 0 0 0 0 0 -7.4699 4.3288 0.3616 H 0 0 0 0 0 0 -9.8382 4.3179 -0.3210 H 0 0 0 0 0 0 -10.7852 2.8640 -0.4415 H 0 0 0 0 0 0 -11.7482 1.8597 1.6265 H 0 0 0 0 0 0 -10.1274 1.5126 2.1904 H 0 0 0 0 0 0 -10.5013 2.7981 4.2778 H 0 0 0 0 0 0 -11.7750 1.6099 4.0776 H 0 0 0 0 0 0 -11.0152 5.1347 3.7877 H 0 0 0 0 0 0 -12.6407 5.5320 3.2628 H 0 0 0 0 0 0 -11.0344 5.5515 1.3259 H 0 0 0 0 0 0 -12.3192 4.3797 1.1047 H 0 0 0 0 0 0 -5.1213 4.3915 0.5388 H 0 0 0 0 0 0 -3.5587 1.8802 -0.2304 H 0 0 0 0 0 0 -1.8797 1.2146 0.9444 H 0 0 0 0 0 0 0.3235 0.1697 0.9196 H 0 0 0 0 0 0 2.7342 0.2844 0.5349 H 0 0 0 0 0 0 4.7459 1.5782 -0.1167 H 0 0 0 0 0 0 4.5320 3.9711 -0.7662 H 0 0 0 0 0 0 2.3175 5.0677 -0.7655 H 0 0 0 0 0 0 -0.9928 5.6094 -0.2676 H 0 0 0 0 0 0 -10.4330 3.5247 1.5555 N 0 3 0 0 0 0 -9.6033 3.8111 2.0569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 55 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04144545 > 54.3866 > 7.36793e-05 > 1 > ZINC04144545-3492 $$$$ ZINC04146319 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.6046 -0.3699 5.2826 C 0 0 0 0 0 0 -3.9494 0.8654 4.4427 C 0 0 0 0 0 0 -2.7749 1.6928 4.2046 N 0 0 0 0 0 0 -1.9771 1.4407 3.1670 C 0 0 0 0 0 0 -1.8657 0.5438 2.0784 C 0 0 0 0 0 0 -0.6943 0.9563 1.4571 C 0 0 0 0 0 0 -0.0932 2.0384 2.0994 O 0 0 0 0 0 0 -0.9463 2.2510 3.1142 C 0 0 0 0 0 0 -0.9960 3.1216 4.1688 C 0 0 0 0 0 0 -2.1732 2.7902 4.8517 C 0 0 0 0 0 0 -2.7503 3.3561 6.0952 C 0 0 0 0 0 0 -3.3199 2.6251 6.9020 O 0 0 0 0 0 0 -2.6654 4.6930 6.3081 N 0 0 0 0 0 0 -2.6068 5.7076 5.2466 C 0 0 0 0 0 0 -3.9464 6.4683 5.1630 C 0 0 0 0 0 0 -4.3491 5.9843 7.5601 C 0 0 0 0 0 0 -2.9892 5.2707 7.6183 C 0 0 0 0 0 0 -5.6791 7.7262 6.4307 C 0 0 0 0 0 0 -5.5902 8.9829 5.5855 C 0 0 0 0 0 0 -6.2354 9.1519 4.4169 C 0 0 0 0 0 0 -6.1811 10.3446 3.5540 C 0 0 0 0 0 0 -5.4838 11.5216 3.9178 C 0 0 0 0 0 0 -5.4512 12.6309 3.0500 C 0 0 0 0 0 0 -6.1117 12.5772 1.8092 C 0 0 0 0 0 0 -6.8066 11.4122 1.4373 C 0 0 0 0 0 0 -6.8395 10.3037 2.3051 C 0 0 0 0 0 0 0.0296 0.4568 0.2540 C 0 0 0 0 0 0 -3.1982 -0.0853 6.2536 H 0 0 0 0 0 0 -4.4892 -0.9818 5.4589 H 0 0 0 0 0 0 -2.8632 -0.9930 4.7814 H 0 0 0 0 0 0 -4.7104 1.4624 4.9448 H 0 0 0 0 0 0 -4.3778 0.5635 3.4856 H 0 0 0 0 0 0 -2.5121 -0.2717 1.7887 H 0 0 0 0 0 0 -0.2730 3.8850 4.4139 H 0 0 0 0 0 0 -1.7854 6.3933 5.4606 H 0 0 0 0 0 0 -2.3950 5.2949 4.2607 H 0 0 0 0 0 0 -4.7181 5.7958 4.7823 H 0 0 0 0 0 0 -3.8515 7.2728 4.4316 H 0 0 0 0 0 0 -5.1395 5.2496 7.3902 H 0 0 0 0 0 0 -4.5568 6.4487 8.5258 H 0 0 0 0 0 0 -2.9941 4.5218 8.4144 H 0 0 0 0 0 0 -2.2004 5.9716 7.8957 H 0 0 0 0 0 0 -6.4583 7.0629 6.0490 H 0 0 0 0 0 0 -5.9878 8.0274 7.4336 H 0 0 0 0 0 0 -4.9620 9.7708 5.9748 H 0 0 0 0 0 0 -6.8658 8.3514 4.0535 H 0 0 0 0 0 0 -4.9708 11.6076 4.8622 H 0 0 0 0 0 0 -4.9215 13.5286 3.3361 H 0 0 0 0 0 0 -6.0882 13.4296 1.1444 H 0 0 0 0 0 0 -7.3166 11.3709 0.4850 H 0 0 0 0 0 0 -7.3809 9.4207 1.9973 H 0 0 0 0 0 0 0.1304 1.2453 -0.4917 H 0 0 0 0 0 0 -0.5015 -0.3771 -0.2050 H 0 0 0 0 0 0 1.0295 0.1142 0.5206 H 0 0 0 0 0 0 -4.3767 7.0111 6.4841 N 0 3 0 0 0 0 -3.6850 7.7003 6.7455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 55 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04146319 > 86.3727 > 0.00012924 > 1 > ZINC04146319-3493 $$$$ ZINC04148598 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 5.5462 9.6629 -2.0817 C 0 0 0 0 0 0 5.9055 8.8515 -0.8307 C 0 0 0 0 0 0 5.2428 7.5940 -0.8397 O 0 0 0 0 0 0 4.0321 7.4428 -0.2753 C 0 0 0 0 0 0 3.4117 8.3607 0.2614 O 0 0 0 0 0 0 3.5158 6.0437 -0.3697 C 0 0 0 0 0 0 4.2682 4.9231 -0.6788 C 0 0 0 0 0 0 3.5373 3.7555 -0.6570 O 0 0 0 0 0 0 2.2442 4.0902 -0.3236 C 0 0 0 0 0 0 2.1966 5.4873 -0.1531 C 0 0 0 0 0 0 0.9237 6.0608 0.1740 C 0 0 0 0 0 0 -0.2092 5.2108 0.3588 C 0 0 0 0 0 0 -0.1038 3.8106 0.1752 C 0 0 0 0 0 0 1.1405 3.2411 -0.1728 C 0 0 0 0 0 0 1.2675 1.8501 -0.3618 C 0 0 0 0 0 0 0.1443 1.0164 -0.2027 C 0 0 0 0 0 0 -1.1010 1.5742 0.1444 C 0 0 0 0 0 0 -1.2258 2.9652 0.3328 C 0 0 0 0 0 0 -1.4516 5.7197 0.6782 O 0 0 0 0 0 0 -1.4918 6.9431 1.3326 C 0 0 0 0 0 0 0.7218 7.5611 0.3118 C 0 0 0 0 0 0 -0.9174 9.3654 0.7269 C 0 0 0 0 0 0 -2.1249 9.8347 -0.0552 C 0 0 0 0 0 0 -2.9970 10.8135 0.4499 C 0 0 0 0 0 0 -4.1052 11.1894 -0.3310 C 0 0 0 0 0 0 -4.2909 10.5623 -1.5741 C 0 0 0 0 0 0 -3.3705 9.5893 -1.9932 C 0 0 0 0 0 0 -2.3062 9.2192 -1.2439 N 0 0 0 0 0 0 5.7106 4.7062 -1.0141 C 0 0 0 0 0 0 6.0876 10.6092 -2.0956 H 0 0 0 0 0 0 5.8077 9.1190 -2.9900 H 0 0 0 0 0 0 4.4809 9.8899 -2.1181 H 0 0 0 0 0 0 5.6771 9.4143 0.0759 H 0 0 0 0 0 0 6.9798 8.6664 -0.8157 H 0 0 0 0 0 0 2.2236 1.4214 -0.6280 H 0 0 0 0 0 0 0.2387 -0.0508 -0.3471 H 0 0 0 0 0 0 -1.9623 0.9323 0.2657 H 0 0 0 0 0 0 -2.1912 3.3708 0.5975 H 0 0 0 0 0 0 -1.0451 6.8669 2.3264 H 0 0 0 0 0 0 -2.5354 7.2508 1.4230 H 0 0 0 0 0 0 1.2274 7.8906 1.2200 H 0 0 0 0 0 0 1.1426 8.0689 -0.5562 H 0 0 0 0 0 0 -1.0496 9.5136 1.7996 H 0 0 0 0 0 0 -0.0681 9.9745 0.4122 H 0 0 0 0 0 0 -2.8331 11.2878 1.4083 H 0 0 0 0 0 0 -4.7984 11.9433 0.0150 H 0 0 0 0 0 0 -5.1300 10.8264 -2.2033 H 0 0 0 0 0 0 -3.4909 9.0906 -2.9438 H 0 0 0 0 0 0 5.9409 3.6436 -1.0994 H 0 0 0 0 0 0 5.9646 5.1767 -1.9641 H 0 0 0 0 0 0 6.3587 5.1231 -0.2431 H 0 0 0 0 0 0 -0.6962 7.9419 0.4041 N 0 3 2 0 0 0 -1.1035 7.8956 -0.5293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 52 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04148598 > 52_R_20_22_21_53 > -28.0687 > 5.40509e-05 > 1 > 52_R_20_22_21_53 > 52_R_20_22_21_53 > ZINC04148598-3494 $$$$ ZINC04149324 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.1938 -0.2980 -4.8363 C 0 0 0 0 0 0 1.9577 0.1983 -3.3976 C 0 0 0 0 0 0 -0.5564 0.2146 -3.4003 C 0 0 0 0 0 0 -0.5603 1.7065 -3.7891 C 0 0 0 0 0 0 0.6163 -1.7921 -2.6274 C 0 0 0 0 0 0 1.7536 -2.5028 -1.8405 C 0 0 0 0 0 0 1.4492 -2.7914 -0.3501 C 0 0 0 0 0 0 2.2136 -1.9828 0.6059 N 0 0 0 0 0 0 3.3693 -2.6315 1.2200 C 0 0 0 0 0 0 4.5458 -1.6870 0.9732 C 0 0 0 0 0 0 3.8663 -0.4199 0.5275 C 0 0 0 0 0 0 2.4518 -0.6617 0.4745 C 0 0 0 0 0 0 1.5580 0.2992 0.0908 N 0 0 0 0 0 0 0.1800 0.2635 0.2209 C 0 0 0 0 0 0 -0.8104 -0.6079 0.7147 C 0 0 0 0 0 0 -2.1598 -0.2134 0.6487 C 0 0 0 0 0 0 -2.5053 1.0468 0.1199 C 0 0 0 0 0 0 -1.5022 1.9316 -0.3254 C 0 0 0 0 0 0 -0.1418 1.5609 -0.2681 C 0 0 0 0 0 0 0.9930 2.2742 -0.6532 N 0 0 0 0 0 0 2.0244 1.5120 -0.2835 C 0 0 0 0 0 0 3.4140 1.8567 -0.2960 C 0 0 0 0 0 0 4.3385 0.8663 0.1421 C 0 0 0 0 0 0 5.8364 1.1526 0.1856 C 0 0 0 0 0 0 3.8587 3.1753 -0.7494 C 0 0 0 0 0 0 4.2216 4.2111 -1.1144 N 0 0 0 0 0 0 2.3341 -1.3778 -4.8846 H 0 0 0 0 0 0 1.3749 -0.0316 -5.5050 H 0 0 0 0 0 0 3.0972 0.1551 -5.2473 H 0 0 0 0 0 0 1.9664 1.2888 -3.3797 H 0 0 0 0 0 0 2.8123 -0.0703 -2.7794 H 0 0 0 0 0 0 -0.7847 -0.3670 -4.2951 H 0 0 0 0 0 0 -1.3803 0.0360 -2.7068 H 0 0 0 0 0 0 -0.2963 2.3603 -2.9599 H 0 0 0 0 0 0 0.1169 1.9236 -4.6153 H 0 0 0 0 0 0 -1.5558 2.0059 -4.1196 H 0 0 0 0 0 0 0.5731 -2.2239 -3.6285 H 0 0 0 0 0 0 -0.3421 -2.0504 -2.1733 H 0 0 0 0 0 0 2.7413 -2.0706 -1.9890 H 0 0 0 0 0 0 1.8449 -3.4875 -2.3032 H 0 0 0 0 0 0 1.6782 -3.8409 -0.1572 H 0 0 0 0 0 0 0.3822 -2.7327 -0.1605 H 0 0 0 0 0 0 3.1777 -2.7251 2.2908 H 0 0 0 0 0 0 3.5755 -3.6316 0.8353 H 0 0 0 0 0 0 5.1431 -1.5314 1.8726 H 0 0 0 0 0 0 5.1939 -2.0555 0.1774 H 0 0 0 0 0 0 -0.5646 -1.5423 1.1949 H 0 0 0 0 0 0 -2.9329 -0.8634 1.0350 H 0 0 0 0 0 0 -3.5416 1.3530 0.0901 H 0 0 0 0 0 0 -1.7716 2.9103 -0.6955 H 0 0 0 0 0 0 6.2164 1.3861 -0.8101 H 0 0 0 0 0 0 6.0454 2.0043 0.8354 H 0 0 0 0 0 0 6.4075 0.3059 0.5667 H 0 0 0 0 0 0 0.6984 -0.3041 -2.7702 N 0 3 0 0 0 0 0.7038 0.0817 -1.8207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 54 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 3 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04149324 > 76.8276 > 9.30899e-05 > 1 > ZINC04149324-3495 $$$$ ZINC04149324 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.9032 -2.6995 -5.4881 C 0 0 0 0 0 0 2.1445 -1.1881 -5.3109 C 0 0 0 0 0 0 -0.1420 -0.2898 -5.7930 C 0 0 0 0 0 0 0.2311 0.5696 -7.0128 C 0 0 0 0 0 0 0.4580 -0.8702 -3.4639 C 0 0 0 0 0 0 1.4988 -0.8034 -2.3208 C 0 0 0 0 0 0 0.9015 -1.2403 -0.9620 C 0 0 0 0 0 0 1.8714 -1.2881 0.1367 N 0 0 0 0 0 0 3.0270 -2.1635 -0.0480 C 0 0 0 0 0 0 4.2346 -1.2250 -0.0081 C 0 0 0 0 0 0 3.6791 -0.0345 0.7298 C 0 0 0 0 0 0 2.2573 -0.2122 0.8569 C 0 0 0 0 0 0 1.4931 0.6359 1.6153 N 0 0 0 0 0 0 0.2004 0.5467 2.0152 C 0 0 0 0 0 0 -0.7554 -0.4515 1.8140 C 0 0 0 0 0 0 -2.0322 -0.2398 2.3778 C 0 0 0 0 0 0 -2.3282 0.9219 3.1210 C 0 0 0 0 0 0 -1.3526 1.9140 3.3519 C 0 0 0 0 0 0 -0.0962 1.6865 2.7968 C 0 0 0 0 0 0 2.0262 1.7090 2.1698 C 0 0 0 0 0 0 3.4160 2.0235 2.0342 C 0 0 0 0 0 0 4.2577 1.1241 1.3224 C 0 0 0 0 0 0 5.7591 1.3603 1.1968 C 0 0 0 0 0 0 3.9473 3.2324 2.6536 C 0 0 0 0 0 0 4.3523 4.1931 3.1467 N 0 0 0 0 0 0 1.6734 -3.2011 -4.5480 H 0 0 0 0 0 0 1.1008 -2.9143 -6.1942 H 0 0 0 0 0 0 2.8004 -3.1784 -5.8841 H 0 0 0 0 0 0 2.4769 -0.7689 -6.2606 H 0 0 0 0 0 0 2.9939 -1.0371 -4.6446 H 0 0 0 0 0 0 -0.4966 -1.2699 -6.1157 H 0 0 0 0 0 0 -0.9980 0.1898 -5.3148 H 0 0 0 0 0 0 0.6113 1.5505 -6.7242 H 0 0 0 0 0 0 0.9712 0.0913 -7.6549 H 0 0 0 0 0 0 -0.6481 0.7405 -7.6368 H 0 0 0 0 0 0 0.0535 -1.8809 -3.5421 H 0 0 0 0 0 0 -0.3852 -0.2372 -3.1813 H 0 0 0 0 0 0 1.8976 0.2080 -2.2314 H 0 0 0 0 0 0 2.3403 -1.4498 -2.5631 H 0 0 0 0 0 0 0.4511 -2.2305 -1.0541 H 0 0 0 0 0 0 0.0913 -0.5580 -0.7061 H 0 0 0 0 0 0 3.0624 -2.8458 0.8040 H 0 0 0 0 0 0 3.0002 -2.7822 -0.9455 H 0 0 0 0 0 0 5.0857 -1.6718 0.5078 H 0 0 0 0 0 0 4.5451 -0.9233 -1.0086 H 0 0 0 0 0 0 -0.5413 -1.3693 1.2870 H 0 0 0 0 0 0 -2.7994 -0.9933 2.2520 H 0 0 0 0 0 0 -3.3183 1.0423 3.5429 H 0 0 0 0 0 0 -1.5803 2.7872 3.9486 H 0 0 0 0 0 0 5.9659 2.3225 0.7257 H 0 0 0 0 0 0 6.2344 1.3535 2.1791 H 0 0 0 0 0 0 6.2439 0.5917 0.5944 H 0 0 0 0 0 0 0.9640 -0.4247 -4.7993 N 0 3 0 0 0 0 1.2964 0.5210 -4.6634 H 0 0 0 0 0 0 1.1151 2.4069 2.8611 N 0 3 0 0 0 0 1.2911 3.2656 3.3722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 53 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 55 2 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 3 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC04149324 > 157.392 > 8.19178e-05 > 1 > ZINC04149324-3496 $$$$ ZINC04150374 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.2294 6.3906 1.4670 C 0 0 0 0 0 0 -2.0918 5.4121 1.3681 C 0 0 0 0 0 0 -0.7784 5.7704 1.5321 C 0 0 0 0 0 0 0.2762 4.3954 1.4188 S 0 0 0 0 0 0 -1.0548 3.3153 1.0447 C 0 0 0 0 0 0 -2.2461 4.0103 1.1125 C 0 0 0 0 0 0 -3.5775 3.3214 0.9686 C 0 0 0 0 0 0 -2.2553 1.2439 0.8309 C 0 0 0 0 0 0 -0.9749 1.9657 0.8114 N 0 0 0 0 0 0 0.1478 1.2048 0.6886 C 0 0 0 0 0 0 0.1384 0.0191 1.0141 O 0 0 0 0 0 0 1.4168 1.7949 0.1420 C 0 0 0 0 0 0 1.4130 2.5376 -1.0626 C 0 0 0 0 0 0 2.6153 3.0602 -1.5785 C 0 0 0 0 0 0 3.8300 2.8286 -0.9057 C 0 0 0 0 0 0 3.8450 2.0665 0.2776 C 0 0 0 0 0 0 2.6436 1.5440 0.7948 C 0 0 0 0 0 0 -4.6762 1.2130 0.1630 C 0 0 0 0 0 0 -5.2539 0.6727 1.4894 C 0 0 0 0 0 0 -6.5474 -0.1361 1.2884 C 0 0 0 0 0 0 -7.0750 -0.5909 2.5582 N 0 0 0 0 0 0 -6.6033 -1.6461 3.3310 C 0 0 0 0 0 0 -7.3980 -1.6989 4.4542 C 0 0 0 0 0 0 -8.3544 -0.6903 4.3889 N 0 0 0 0 0 0 -8.1166 -0.0856 3.2362 C 0 0 0 0 0 0 -0.2135 7.1270 1.8069 C 0 0 0 0 0 0 -3.5527 6.7222 0.4799 H 0 0 0 0 0 0 -4.0921 5.9636 1.9779 H 0 0 0 0 0 0 -2.9500 7.2830 2.0286 H 0 0 0 0 0 0 -4.0176 3.1971 1.9583 H 0 0 0 0 0 0 -4.2693 3.9353 0.3900 H 0 0 0 0 0 0 -2.1888 0.3201 0.2494 H 0 0 0 0 0 0 -2.4397 0.9429 1.8640 H 0 0 0 0 0 0 0.4921 2.7161 -1.5965 H 0 0 0 0 0 0 2.6117 3.6348 -2.4941 H 0 0 0 0 0 0 4.7537 3.2260 -1.3028 H 0 0 0 0 0 0 4.7805 1.8767 0.7853 H 0 0 0 0 0 0 2.6663 0.9483 1.6971 H 0 0 0 0 0 0 -5.4245 1.8318 -0.3360 H 0 0 0 0 0 0 -4.4859 0.3769 -0.5129 H 0 0 0 0 0 0 -4.5283 0.0311 1.9910 H 0 0 0 0 0 0 -5.4690 1.4904 2.1780 H 0 0 0 0 0 0 -7.3114 0.4640 0.7906 H 0 0 0 0 0 0 -6.3714 -1.0103 0.6594 H 0 0 0 0 0 0 -5.7706 -2.2698 3.0410 H 0 0 0 0 0 0 -7.3575 -2.3774 5.2952 H 0 0 0 0 0 0 -8.7056 0.7512 2.8884 H 0 0 0 0 0 0 0.8753 7.1233 1.7414 H 0 0 0 0 0 0 -0.5835 7.8594 1.0889 H 0 0 0 0 0 0 -0.4830 7.4663 2.8075 H 0 0 0 0 0 0 -3.4201 2.0026 0.3044 N 0 3 1 0 0 0 -3.1482 2.2372 -0.6410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04150374 > 51_S_8_7_18_52 > 50.025 > 9.61804e-05 > 1 > 51_S_8_7_18_52 > 51_S_8_7_18_52 > ZINC04150374-3497 $$$$ ZINC04150374 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.1330 6.5738 1.3548 C 0 0 0 0 0 0 -2.0284 5.5573 1.2621 C 0 0 0 0 0 0 -0.7015 5.8870 1.3639 C 0 0 0 0 0 0 0.3139 4.4822 1.2702 S 0 0 0 0 0 0 -1.0559 3.4219 0.9933 C 0 0 0 0 0 0 -2.2269 4.1501 1.0733 C 0 0 0 0 0 0 -3.5794 3.4922 1.0013 C 0 0 0 0 0 0 -2.3157 1.3773 0.8549 C 0 0 0 0 0 0 -1.0177 2.0626 0.8114 N 0 0 0 0 0 0 0.0778 1.2548 0.7599 C 0 0 0 0 0 0 0.0095 0.0951 1.1659 O 0 0 0 0 0 0 1.3794 1.7578 0.2055 C 0 0 0 0 0 0 1.4287 2.4204 -1.0440 C 0 0 0 0 0 0 2.6609 2.8608 -1.5660 C 0 0 0 0 0 0 3.8519 2.6260 -0.8533 C 0 0 0 0 0 0 3.8134 1.9424 0.3765 C 0 0 0 0 0 0 2.5822 1.5020 0.8998 C 0 0 0 0 0 0 -4.7657 1.3932 0.2842 C 0 0 0 0 0 0 -5.2602 0.7667 1.6189 C 0 0 0 0 0 0 -6.5883 -0.0123 1.4586 C 0 0 0 0 0 0 -7.0302 -0.6881 2.6948 N 0 0 0 0 0 0 -6.3954 -1.7149 3.3548 C 0 0 0 0 0 0 -7.1901 -2.0536 4.4221 C 0 0 0 0 0 0 -8.1913 -0.4062 3.3124 C 0 0 0 0 0 0 -0.0921 7.2389 1.5572 C 0 0 0 0 0 0 -3.4624 6.8907 0.3647 H 0 0 0 0 0 0 -3.9997 6.1907 1.8924 H 0 0 0 0 0 0 -2.8138 7.4716 1.8861 H 0 0 0 0 0 0 -3.9862 3.3983 2.0087 H 0 0 0 0 0 0 -4.2763 4.1114 0.4343 H 0 0 0 0 0 0 -2.2791 0.4554 0.2674 H 0 0 0 0 0 0 -2.4780 1.0792 1.8923 H 0 0 0 0 0 0 0.5273 2.6005 -1.6098 H 0 0 0 0 0 0 2.6995 3.3744 -2.5165 H 0 0 0 0 0 0 4.7986 2.9603 -1.2550 H 0 0 0 0 0 0 4.7315 1.7502 0.9145 H 0 0 0 0 0 0 2.5659 0.9657 1.8387 H 0 0 0 0 0 0 -5.5368 2.0488 -0.1256 H 0 0 0 0 0 0 -4.6359 0.5987 -0.4537 H 0 0 0 0 0 0 -4.5075 0.0807 2.0087 H 0 0 0 0 0 0 -5.3936 1.5410 2.3758 H 0 0 0 0 0 0 -7.3847 0.6551 1.1229 H 0 0 0 0 0 0 -6.4881 -0.7843 0.6929 H 0 0 0 0 0 0 -5.4525 -2.1422 3.0325 H 0 0 0 0 0 0 -7.0647 -2.8105 5.1899 H 0 0 0 0 0 0 -8.9227 0.3313 3.0183 H 0 0 0 0 0 0 0.9930 7.2035 1.4498 H 0 0 0 0 0 0 -0.4707 7.9500 0.8223 H 0 0 0 0 0 0 -0.3123 7.6287 2.5513 H 0 0 0 0 0 0 -3.4828 2.1553 0.3626 N 0 3 1 0 0 0 -3.2380 2.3726 -0.5960 H 0 0 0 0 0 0 -8.2843 -1.2299 4.3658 N 0 3 0 0 0 0 -9.0638 -1.2579 5.0195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 52 1 0 0 0 24 46 1 0 0 0 24 52 2 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC04150374 > 50_S_8_7_18_51 > 131.464 > 6.96784e-05 > 1 > 50_S_8_7_18_51 > 50_S_8_7_18_51 > ZINC04150374-3498 $$$$ ZINC04150645 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.8597 3.7337 0.6386 C 0 0 0 0 0 0 3.6670 2.8477 0.2759 C 0 0 0 0 0 0 2.4940 3.6461 0.3097 O 0 0 0 0 0 0 1.2816 3.0621 0.0033 C 0 0 0 0 0 0 1.1335 1.6939 -0.3284 C 0 0 0 0 0 0 -0.1345 1.1683 -0.6280 C 0 0 0 0 0 0 -1.2667 2.0011 -0.5997 C 0 0 0 0 0 0 -1.1523 3.3707 -0.2735 C 0 0 0 0 0 0 0.1374 3.8941 0.0289 C 0 0 0 0 0 0 0.3150 5.2119 0.3547 O 0 0 0 0 0 0 -2.3999 4.1796 -0.2637 C 0 0 0 0 0 0 -2.4676 5.4329 -0.0384 N 0 0 0 0 0 0 -3.6741 6.0986 -0.0131 C 0 0 0 0 0 0 -3.9155 7.4076 -0.3706 C 0 0 0 0 0 0 -5.2773 7.8194 -0.1770 C 0 0 0 0 0 0 -6.0557 6.8218 0.3478 C 0 0 0 0 0 0 -5.1488 5.3595 0.5992 S 0 0 0 0 0 0 -7.5129 6.9306 0.6656 C 0 0 0 0 0 0 -7.4149 9.1222 -0.4783 C 0 0 0 0 0 0 -5.8719 9.1783 -0.4439 C 0 0 0 0 0 0 -9.4190 8.4950 0.8371 C 0 0 0 0 0 0 -2.9735 8.3489 -0.8849 C 0 0 0 0 0 0 -2.2640 9.1585 -1.3055 N 0 0 0 0 0 0 4.9607 4.5582 -0.0675 H 0 0 0 0 0 0 4.7390 4.1604 1.6345 H 0 0 0 0 0 0 5.7892 3.1646 0.6265 H 0 0 0 0 0 0 3.5902 2.0266 0.9903 H 0 0 0 0 0 0 3.8134 2.4262 -0.7197 H 0 0 0 0 0 0 1.9801 1.0254 -0.3595 H 0 0 0 0 0 0 -0.2359 0.1221 -0.8802 H 0 0 0 0 0 0 -2.2302 1.5717 -0.8344 H 0 0 0 0 0 0 -0.4957 5.7013 0.3084 H 0 0 0 0 0 0 -3.3099 3.6135 -0.4819 H 0 0 0 0 0 0 -8.0823 6.3728 -0.0805 H 0 0 0 0 0 0 -7.7207 6.4688 1.6326 H 0 0 0 0 0 0 -7.7471 8.6484 -1.4046 H 0 0 0 0 0 0 -7.8128 10.1386 -0.4876 H 0 0 0 0 0 0 -5.5085 9.5837 -1.3905 H 0 0 0 0 0 0 -5.5420 9.8793 0.3249 H 0 0 0 0 0 0 -9.7682 7.9701 1.7280 H 0 0 0 0 0 0 -9.7018 9.5436 0.9437 H 0 0 0 0 0 0 -9.9512 8.0882 -0.0248 H 0 0 0 0 0 0 -7.9520 8.3539 0.6806 N 0 3 1 0 0 0 -7.5308 8.7610 1.5052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 43 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 3 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04150645 > 43_R_18_19_21_44 > 60.7574 > 0.000190729 > 1 > 43_R_18_19_21_44 > 43_R_18_19_21_44 > ZINC04150645-3499 $$$$ ZINC04152703 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.9798 -5.0452 1.0234 C 0 0 0 0 0 0 1.9338 -4.3529 1.7917 C 0 0 0 0 0 0 1.8830 -2.9491 1.8807 C 0 0 0 0 0 0 0.8774 -2.2293 1.2009 C 0 0 0 0 0 0 -0.0820 -2.9289 0.4276 C 0 0 0 0 0 0 -0.0253 -4.3351 0.3412 C 0 0 0 0 0 0 -1.1514 -2.1763 -0.3429 C 0 0 0 0 0 0 -1.3102 -0.7300 0.1457 C 0 0 0 0 0 0 0.8294 -0.7132 1.3307 C 0 0 0 0 0 0 -0.0852 1.4013 0.3922 C 0 0 0 0 0 0 1.2451 2.1538 0.1357 C 0 0 0 0 0 0 1.0519 3.6740 0.1620 C 0 0 0 0 0 0 -0.0589 4.1173 0.4369 O 0 0 0 0 0 0 2.1288 4.4220 -0.1362 N 0 0 0 0 0 0 2.2473 5.8388 -0.1873 C 0 0 0 0 0 0 1.3503 6.7299 0.4667 C 0 0 0 0 0 0 1.5370 8.1274 0.3928 C 0 0 0 0 0 0 2.6333 8.6173 -0.3343 C 0 0 0 0 0 0 3.5191 7.7558 -0.9655 C 0 0 0 0 0 0 3.3506 6.3623 -0.9041 C 0 0 0 0 0 0 4.6109 8.5095 -1.6759 C 0 0 0 0 0 0 4.4009 9.9753 -1.2254 C 0 0 0 0 0 0 3.0162 10.0574 -0.5393 C 0 0 0 0 0 0 1.0207 -6.1239 0.9573 H 0 0 0 0 0 0 2.7030 -4.9037 2.3160 H 0 0 0 0 0 0 2.6207 -2.4374 2.4836 H 0 0 0 0 0 0 -0.7476 -4.8820 -0.2499 H 0 0 0 0 0 0 -2.1029 -2.7045 -0.2551 H 0 0 0 0 0 0 -0.8854 -2.1948 -1.4011 H 0 0 0 0 0 0 -1.8089 -0.7126 1.1172 H 0 0 0 0 0 0 -1.9593 -0.1930 -0.5483 H 0 0 0 0 0 0 1.8519 -0.3354 1.3055 H 0 0 0 0 0 0 0.4195 -0.4655 2.3119 H 0 0 0 0 0 0 -0.8220 1.7631 -0.3288 H 0 0 0 0 0 0 -0.4815 1.6545 1.3784 H 0 0 0 0 0 0 1.9912 1.9051 0.8906 H 0 0 0 0 0 0 1.6562 1.8797 -0.8367 H 0 0 0 0 0 0 2.9651 3.9301 -0.4064 H 0 0 0 0 0 0 0.5116 6.3687 1.0417 H 0 0 0 0 0 0 0.8537 8.8027 0.8873 H 0 0 0 0 0 0 4.0572 5.7183 -1.4062 H 0 0 0 0 0 0 5.5988 8.1344 -1.4064 H 0 0 0 0 0 0 4.4796 8.4060 -2.7536 H 0 0 0 0 0 0 5.1631 10.2173 -0.4835 H 0 0 0 0 0 0 4.5138 10.6911 -2.0402 H 0 0 0 0 0 0 2.2812 10.5377 -1.1863 H 0 0 0 0 0 0 3.0554 10.5997 0.4062 H 0 0 0 0 0 0 0.0193 -0.0767 0.2583 N 0 3 2 0 0 0 0.4927 -0.2748 -0.6121 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 48 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04152703 > 48_S_9_10_8_49 > 39.3135 > 8.13685e-05 > 1 > 48_S_9_10_8_49 > 48_S_9_10_8_49 > ZINC04152703-3500 $$$$ ZINC04155323 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.9536 -1.5777 8.9480 C 0 0 0 0 0 0 3.2272 -0.5368 8.0410 C 0 0 0 0 0 0 2.1765 0.0714 7.3280 C 0 0 0 0 0 0 0.8465 -0.3651 7.5178 C 0 0 0 0 0 0 0.5749 -1.4034 8.4358 C 0 0 0 0 0 0 1.6285 -2.0085 9.1475 C 0 0 0 0 0 0 -0.2850 0.2718 6.7349 C 0 0 0 0 0 0 -2.0062 -0.1298 5.0176 C 0 0 0 0 0 0 -2.4972 -1.0367 3.8717 C 0 0 0 0 0 0 -1.4169 -1.1816 2.8417 C 0 0 0 0 0 0 -1.6826 -0.8549 1.6241 N 0 0 0 0 0 0 -0.6113 -0.9703 0.7372 N 0 0 2 0 0 0 0.0050 0.4519 -0.0150 S 0 0 0 0 0 0 -1.1347 1.1269 -0.6494 O 0 0 0 0 0 0 1.1771 0.0328 -0.7937 O 0 0 0 0 0 0 0.5553 1.4405 1.3759 C 0 0 0 0 0 0 -0.3577 2.2901 2.0325 C 0 0 0 0 0 0 0.0713 3.0629 3.1311 C 0 0 0 0 0 0 1.4105 2.9836 3.5667 C 0 0 0 0 0 0 2.3220 2.1338 2.9058 C 0 0 0 0 0 0 1.8941 1.3586 1.8082 C 0 0 0 0 0 0 -0.0912 -1.6659 3.3929 C 0 0 0 0 0 0 0.3502 -0.7640 4.5638 C 0 0 0 0 0 0 3.7611 -2.0397 9.5000 H 0 0 0 0 0 0 4.2465 -0.2027 7.9011 H 0 0 0 0 0 0 2.4084 0.8746 6.6420 H 0 0 0 0 0 0 -0.4355 -1.7427 8.6167 H 0 0 0 0 0 0 1.4247 -2.8002 9.8560 H 0 0 0 0 0 0 0.0127 1.2589 6.3746 H 0 0 0 0 0 0 -1.1186 0.4328 7.4214 H 0 0 0 0 0 0 -1.8927 0.8917 4.6468 H 0 0 0 0 0 0 -2.7714 -0.0926 5.7950 H 0 0 0 0 0 0 -3.4049 -0.6216 3.4276 H 0 0 0 0 0 0 -2.7699 -2.0214 4.2540 H 0 0 0 0 0 0 -0.8432 -1.6253 -0.0119 H 0 0 0 0 0 0 -1.3746 2.3549 1.6697 H 0 0 0 0 0 0 -0.6175 3.7413 3.6155 H 0 0 0 0 0 0 1.7495 3.6017 4.3873 H 0 0 0 0 0 0 3.3557 2.0956 3.2218 H 0 0 0 0 0 0 2.5879 0.7183 1.2807 H 0 0 0 0 0 0 -0.2076 -2.6931 3.7408 H 0 0 0 0 0 0 0.7067 -1.7022 2.6508 H 0 0 0 0 0 0 0.6360 0.2153 4.1807 H 0 0 0 0 0 0 1.2494 -1.1946 5.0063 H 0 0 0 0 0 0 -0.7116 -0.5880 5.6006 N 0 3 1 0 0 0 -0.8710 -1.5011 6.0048 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04155323 > 36.7212 > 0.000102839 > 1 > 12_R_13_11_35 > 45_S_7_23_8_46 > 12_R_13_11_35 > 45_S_7_23_8_46 > ZINC04155323-3501 $$$$ ZINC04155586 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.2997 0.8304 7.9861 C 0 0 0 0 0 0 -4.9767 1.9976 7.5887 C 0 0 0 0 0 0 -4.4655 2.7843 6.5378 C 0 0 0 0 0 0 -3.2748 2.4224 5.8656 C 0 0 0 0 0 0 -2.6069 1.2464 6.2805 C 0 0 0 0 0 0 -3.1120 0.4554 7.3320 C 0 0 0 0 0 0 -2.7503 3.2434 4.7533 C 0 0 0 0 0 0 -2.1176 2.6733 3.6362 C 0 0 0 0 0 0 -1.6507 3.5079 2.5982 C 0 0 0 0 0 0 -1.8294 4.9133 2.7251 C 0 0 0 0 0 0 -1.3845 5.8451 1.7502 C 0 0 0 0 0 0 -1.5829 7.2261 1.9314 C 0 0 0 0 0 0 -2.2248 7.6965 3.0880 C 0 0 0 0 0 0 -2.6632 6.7786 4.0579 C 0 0 0 0 0 0 -2.4765 5.3930 3.8970 C 0 0 0 0 0 0 -2.9143 4.5716 4.8679 N 0 0 0 0 0 0 -1.0074 2.8633 1.4057 C 0 0 0 0 0 0 -1.2613 3.1824 0.2466 O 0 0 0 0 0 0 -0.1204 1.9035 1.6962 N 0 0 0 0 0 0 0.6740 1.2045 0.6919 C 0 0 0 0 0 0 -0.1900 0.2575 -0.1764 C 0 0 0 0 0 0 0.8935 0.5042 -2.3970 C 0 0 0 0 0 0 1.6656 -0.2293 -3.5099 C 0 0 0 0 0 0 0.9135 -1.3606 -3.9239 O 0 0 0 0 0 0 0.7127 -2.3058 -2.8836 C 0 0 0 0 0 0 -0.0940 -1.6371 -1.7545 C 0 0 0 0 0 0 -4.6886 0.2287 8.7955 H 0 0 0 0 0 0 -5.8866 2.2939 8.0910 H 0 0 0 0 0 0 -4.9914 3.6810 6.2416 H 0 0 0 0 0 0 -1.6863 0.9532 5.8007 H 0 0 0 0 0 0 -2.5862 -0.4357 7.6434 H 0 0 0 0 0 0 -2.0473 1.5987 3.5663 H 0 0 0 0 0 0 -0.8898 5.5300 0.8449 H 0 0 0 0 0 0 -1.2453 7.9283 1.1803 H 0 0 0 0 0 0 -2.3816 8.7565 3.2326 H 0 0 0 0 0 0 -3.1559 7.1334 4.9504 H 0 0 0 0 0 0 0.0560 1.7506 2.6797 H 0 0 0 0 0 0 1.4579 0.6454 1.2040 H 0 0 0 0 0 0 1.1760 1.9568 0.0813 H 0 0 0 0 0 0 -0.6192 -0.5007 0.4814 H 0 0 0 0 0 0 -1.0397 0.7807 -0.6195 H 0 0 0 0 0 0 -0.0338 0.9081 -2.8097 H 0 0 0 0 0 0 1.4806 1.3597 -2.0619 H 0 0 0 0 0 0 2.6567 -0.5356 -3.1705 H 0 0 0 0 0 0 1.8130 0.4309 -4.3657 H 0 0 0 0 0 0 1.6711 -2.6809 -2.5201 H 0 0 0 0 0 0 0.1668 -3.1616 -3.2826 H 0 0 0 0 0 0 -0.2315 -2.3474 -0.9372 H 0 0 0 0 0 0 -1.0911 -1.3852 -2.1227 H 0 0 0 0 0 0 0.5824 -0.4076 -1.2607 N 0 3 0 0 0 0 1.4614 -0.7041 -0.8584 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04155586 > 4.29752 > 7.32492e-05 > 1 > ZINC04155586-3502 $$$$ ZINC04159475 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.7873 1.5199 -7.0373 C 0 0 0 0 0 0 1.5557 0.1676 -6.3348 C 0 0 0 0 0 0 2.8911 -0.6074 -6.3573 C 0 0 0 0 0 0 0.5243 -0.6535 -7.1336 C 0 0 0 0 0 0 1.0267 0.4118 -4.9093 C 0 0 0 0 0 0 -0.1887 1.1102 -4.7278 C 0 0 0 0 0 0 -0.7017 1.3516 -3.4398 C 0 0 0 0 0 0 -0.0170 0.9031 -2.2956 C 0 0 0 0 0 0 1.2012 0.2024 -2.4664 C 0 0 0 0 0 0 1.7136 -0.0384 -3.7562 C 0 0 0 0 0 0 -0.5906 1.1833 -1.0746 O 0 0 0 0 0 0 0.0700 0.7348 0.0968 C 0 0 0 0 0 0 -0.8001 1.1859 1.2777 C 0 0 1 0 0 0 -1.8411 0.9263 1.0753 H 0 0 0 0 0 0 -0.3522 0.5950 2.6256 C 0 0 0 0 0 0 -0.1076 1.4546 4.9473 C 0 0 0 0 0 0 -0.7173 2.4186 5.9781 C 0 0 0 0 0 0 -2.1153 2.0910 6.2620 N 0 0 0 0 0 0 -2.9703 1.9630 5.0815 C 0 0 0 0 0 0 -2.3599 1.0063 4.0425 C 0 0 0 0 0 0 -2.6153 2.0836 7.5233 C 0 0 0 0 0 0 -3.8914 2.6291 7.7983 C 0 0 0 0 0 0 -4.4103 2.6193 9.1076 C 0 0 0 0 0 0 -3.6613 2.0616 10.1596 C 0 0 0 0 0 0 -2.3918 1.5144 9.8990 C 0 0 0 0 0 0 -1.8722 1.5260 8.5900 C 0 0 0 0 0 0 -0.6851 2.5918 1.4083 O 0 0 0 0 0 0 2.5005 2.1331 -6.4852 H 0 0 0 0 0 0 2.1845 1.3833 -8.0438 H 0 0 0 0 0 0 0.8681 2.0973 -7.1346 H 0 0 0 0 0 0 2.7939 -1.5937 -5.9022 H 0 0 0 0 0 0 3.2394 -0.7645 -7.3790 H 0 0 0 0 0 0 3.6810 -0.0669 -5.8345 H 0 0 0 0 0 0 -0.4287 -0.1343 -7.2335 H 0 0 0 0 0 0 0.8785 -0.8641 -8.1434 H 0 0 0 0 0 0 0.3248 -1.6111 -6.6511 H 0 0 0 0 0 0 -0.7424 1.4696 -5.5826 H 0 0 0 0 0 0 -1.6333 1.8876 -3.3338 H 0 0 0 0 0 0 1.7708 -0.1653 -1.6278 H 0 0 0 0 0 0 2.6456 -0.5764 -3.8332 H 0 0 0 0 0 0 0.1410 -0.3544 0.0814 H 0 0 0 0 0 0 1.0793 1.1448 0.1710 H 0 0 0 0 0 0 -0.5969 -0.4660 2.7027 H 0 0 0 0 0 0 0.7357 0.6665 2.6844 H 0 0 0 0 0 0 -0.0024 0.4608 5.3866 H 0 0 0 0 0 0 0.8958 1.7974 4.6888 H 0 0 0 0 0 0 -0.6802 3.4413 5.5982 H 0 0 0 0 0 0 -0.1092 2.4262 6.8836 H 0 0 0 0 0 0 -3.1239 2.9530 4.6478 H 0 0 0 0 0 0 -3.9582 1.5903 5.3595 H 0 0 0 0 0 0 -2.9720 1.0218 3.1400 H 0 0 0 0 0 0 -2.3901 -0.0150 4.4270 H 0 0 0 0 0 0 -4.4845 3.0811 7.0177 H 0 0 0 0 0 0 -5.3834 3.0451 9.3071 H 0 0 0 0 0 0 -4.0597 2.0546 11.1649 H 0 0 0 0 0 0 -1.8172 1.0828 10.7061 H 0 0 0 0 0 0 -0.9030 1.0823 8.4228 H 0 0 0 0 0 0 -0.7534 2.9608 0.5295 H 0 0 0 0 0 0 -0.9557 1.3761 3.7322 N 0 3 0 0 0 0 -0.9838 2.3116 3.3334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 59 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 59 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC04159475 > 13_R_27_12_15_14 > 36.8164 > 6.20514e-05 > 1 > 13_R_27_12_15_14 > 13_R_27_12_15_14 > ZINC04159475-3503 $$$$ ZINC04162491 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 8.4614 4.8816 5.4594 C 0 0 0 0 0 0 8.0992 3.6391 4.9041 C 0 0 0 0 0 0 7.5364 3.5823 3.6137 C 0 0 0 0 0 0 7.3312 4.7667 2.8754 C 0 0 0 0 0 0 7.7020 6.0088 3.4326 C 0 0 0 0 0 0 8.2634 6.0659 4.7235 C 0 0 0 0 0 0 6.7438 4.6952 1.4795 C 0 0 0 0 0 0 5.6213 3.8273 1.4349 O 0 0 0 0 0 0 5.0659 3.6996 0.1367 C 0 0 0 0 0 0 3.8128 2.8310 0.1353 C 0 0 0 0 0 0 3.2368 2.4505 1.3695 C 0 0 0 0 0 0 2.0773 1.6548 1.4119 C 0 0 0 0 0 0 1.4970 1.2224 0.2017 C 0 0 0 0 0 0 2.0382 1.6035 -1.0450 C 0 0 0 0 0 0 3.2007 2.4150 -1.0764 C 0 0 0 0 0 0 3.7056 2.7779 -2.3453 C 0 0 0 0 0 0 3.0440 2.3152 -3.4962 C 0 0 0 0 0 0 1.9044 1.5084 -3.3521 C 0 0 0 0 0 0 1.4084 1.1532 -2.1512 N 0 0 0 0 0 0 0.3934 0.4116 0.1849 O 0 0 0 0 0 0 1.4547 1.2715 2.7435 C 0 0 0 0 0 0 2.2980 -1.0860 2.7887 C 0 0 0 0 0 0 1.7636 -2.3851 3.3878 C 0 0 0 0 0 0 0.7310 -1.8993 4.4032 C 0 0 0 0 0 0 0.1685 -0.6067 3.7950 C 0 0 0 0 0 0 8.8968 4.9269 6.4477 H 0 0 0 0 0 0 8.2592 2.7307 5.4666 H 0 0 0 0 0 0 7.2642 2.6289 3.1854 H 0 0 0 0 0 0 7.5592 6.9226 2.8739 H 0 0 0 0 0 0 8.5467 7.0186 5.1481 H 0 0 0 0 0 0 7.5203 4.3428 0.7987 H 0 0 0 0 0 0 6.4516 5.6944 1.1518 H 0 0 0 0 0 0 5.8148 3.2581 -0.5229 H 0 0 0 0 0 0 4.8084 4.6837 -0.2590 H 0 0 0 0 0 0 3.6909 2.7908 2.2921 H 0 0 0 0 0 0 4.5806 3.4001 -2.4591 H 0 0 0 0 0 0 3.4025 2.5747 -4.4841 H 0 0 0 0 0 0 1.3788 1.1392 -4.2216 H 0 0 0 0 0 0 0.1868 0.3385 -0.7536 H 0 0 0 0 0 0 2.1052 1.5352 3.5792 H 0 0 0 0 0 0 0.5367 1.8514 2.8531 H 0 0 0 0 0 0 2.7271 -1.2288 1.7952 H 0 0 0 0 0 0 3.0787 -0.6792 3.4345 H 0 0 0 0 0 0 2.5458 -2.9995 3.8372 H 0 0 0 0 0 0 1.2761 -2.9828 2.6151 H 0 0 0 0 0 0 1.2251 -1.6779 5.3512 H 0 0 0 0 0 0 -0.0423 -2.6425 4.6056 H 0 0 0 0 0 0 0.0150 0.1494 4.5673 H 0 0 0 0 0 0 -0.7961 -0.7882 3.3176 H 0 0 0 0 0 0 1.1352 -0.1724 2.7595 N 0 3 0 0 0 0 0.6869 -0.2963 1.8492 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04162491 > 15.0869 > 9.04497e-05 > 1 > ZINC04162491-3504 $$$$ ZINC04165924 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 9.2236 6.2152 1.0569 C 0 0 0 0 0 0 8.8561 5.3739 -0.1762 C 0 0 0 0 0 0 7.0060 4.1964 -1.3114 C 0 0 0 0 0 0 5.6215 3.5601 -1.1182 C 0 0 0 0 0 0 5.6310 2.5057 -0.1042 N 0 0 0 0 0 0 6.2909 2.8393 1.1561 C 0 0 0 0 0 0 7.6658 3.4952 0.9432 C 0 0 0 0 0 0 4.6047 1.6214 -0.0644 C 0 0 0 0 0 0 4.7996 0.2446 0.1376 C 0 0 0 0 0 0 6.0725 -0.3643 0.2434 C 0 0 0 0 0 0 6.1714 -1.7543 0.4445 C 0 0 0 0 0 0 5.0041 -2.5344 0.5334 C 0 0 0 0 0 0 3.7424 -1.9216 0.4140 C 0 0 0 0 0 0 3.6241 -0.5346 0.2102 C 0 0 0 0 0 0 2.4122 0.0270 0.0884 N 0 0 0 0 0 0 2.3261 1.3439 -0.1135 C 0 0 0 0 0 0 3.3857 2.1539 -0.1902 N 0 0 0 0 0 0 0.9650 1.9528 -0.2561 C 0 0 0 0 0 0 0.8603 3.3505 -0.4857 C 0 0 0 0 0 0 -0.3896 3.9837 -0.6285 C 0 0 0 0 0 0 -1.5711 3.2292 -0.5443 C 0 0 0 0 0 0 -1.4978 1.8446 -0.3179 C 0 0 0 0 0 0 -0.2509 1.2044 -0.1744 C 0 0 0 0 0 0 -0.2748 -0.1437 0.0429 O 0 0 0 0 0 0 8.4293 6.9135 1.3246 H 0 0 0 0 0 0 9.4479 5.6042 1.9314 H 0 0 0 0 0 0 10.1165 6.8101 0.8566 H 0 0 0 0 0 0 9.6653 4.6827 -0.4207 H 0 0 0 0 0 0 8.7714 6.0544 -1.0258 H 0 0 0 0 0 0 7.6785 3.4804 -1.7883 H 0 0 0 0 0 0 6.9155 5.0441 -1.9931 H 0 0 0 0 0 0 5.2687 3.1467 -2.0658 H 0 0 0 0 0 0 4.8910 4.3183 -0.8289 H 0 0 0 0 0 0 5.6345 3.5090 1.7153 H 0 0 0 0 0 0 6.3992 1.9462 1.7749 H 0 0 0 0 0 0 8.3721 2.7535 0.5650 H 0 0 0 0 0 0 8.0483 3.8253 1.9093 H 0 0 0 0 0 0 6.9739 0.2216 0.1592 H 0 0 0 0 0 0 7.1407 -2.2302 0.5252 H 0 0 0 0 0 0 5.0747 -3.6028 0.6858 H 0 0 0 0 0 0 2.8463 -2.5216 0.4739 H 0 0 0 0 0 0 1.7470 3.9609 -0.5563 H 0 0 0 0 0 0 -0.4436 5.0489 -0.8030 H 0 0 0 0 0 0 -2.5339 3.7078 -0.6530 H 0 0 0 0 0 0 -2.4073 1.2641 -0.2534 H 0 0 0 0 0 0 0.6292 -0.4542 0.1144 H 0 0 0 0 0 0 7.5780 4.6317 -0.0118 N 0 3 0 0 0 0 6.9013 5.2754 0.3739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 47 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04165924 > -23.5577 > 4.85353e-05 > 1 > ZINC04165924-3505 $$$$ ZINC04167727 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.3868 1.7980 -2.1943 C 0 0 0 0 0 0 -2.7578 1.5534 -1.5221 C 0 0 0 0 0 0 -3.5354 0.4971 -2.3402 C 0 0 0 0 0 0 -3.5617 2.8815 -1.4667 C 0 0 0 0 0 0 -3.1430 4.7686 -3.0328 C 0 0 0 0 0 0 -3.2821 5.2252 -4.4957 C 0 0 0 0 0 0 -4.7561 5.2743 -4.9230 C 0 0 0 0 0 0 -5.4351 3.9240 -4.6529 C 0 0 0 0 0 0 -5.2522 3.4938 -3.1868 C 0 0 0 0 0 0 -2.5658 1.0731 -0.0486 C 0 0 0 0 0 0 -1.8541 -0.2136 0.1103 N 0 0 0 0 0 0 -2.7136 -1.4092 0.1838 C 0 0 0 0 0 0 -2.6027 -2.1755 1.4952 C 0 0 0 0 0 0 -2.3421 -3.5623 1.4878 C 0 0 0 0 0 0 -2.2422 -4.2707 2.7008 C 0 0 0 0 0 0 -2.4048 -3.5976 3.9266 C 0 0 0 0 0 0 -2.6667 -2.2144 3.9397 C 0 0 0 0 0 0 -2.7667 -1.5049 2.7273 C 0 0 0 0 0 0 -0.5086 -0.3512 0.2435 C 0 0 0 0 0 0 0.0656 -1.4032 -0.0273 O 0 0 0 0 0 0 0.3066 0.8007 0.6846 C 0 0 0 0 0 0 1.4191 1.3724 0.1228 C 0 0 0 0 0 0 1.9648 2.4282 0.9127 C 0 0 0 0 0 0 1.2810 2.6229 2.0850 C 0 0 0 0 0 0 -0.0328 1.4892 2.2569 S 0 0 0 0 0 0 -0.8043 0.8783 -2.2653 H 0 0 0 0 0 0 -1.4741 2.1689 -3.2152 H 0 0 0 0 0 0 -0.7859 2.5152 -1.6325 H 0 0 0 0 0 0 -4.5030 0.2698 -1.8899 H 0 0 0 0 0 0 -3.7154 0.8066 -3.3694 H 0 0 0 0 0 0 -2.9833 -0.4416 -2.4069 H 0 0 0 0 0 0 -4.5094 2.7143 -0.9498 H 0 0 0 0 0 0 -3.0294 3.6048 -0.8447 H 0 0 0 0 0 0 -3.5746 5.5175 -2.3654 H 0 0 0 0 0 0 -2.0838 4.6950 -2.7789 H 0 0 0 0 0 0 -2.7292 4.5523 -5.1537 H 0 0 0 0 0 0 -2.8284 6.2100 -4.6234 H 0 0 0 0 0 0 -4.8338 5.5307 -5.9814 H 0 0 0 0 0 0 -5.2747 6.0667 -4.3798 H 0 0 0 0 0 0 -5.0255 3.1644 -5.3214 H 0 0 0 0 0 0 -6.4984 3.9919 -4.8914 H 0 0 0 0 0 0 -5.7006 2.5089 -3.0431 H 0 0 0 0 0 0 -5.7856 4.1811 -2.5269 H 0 0 0 0 0 0 -3.5373 0.9872 0.4412 H 0 0 0 0 0 0 -2.0712 1.8618 0.5141 H 0 0 0 0 0 0 -3.7652 -1.1675 0.0331 H 0 0 0 0 0 0 -2.4462 -2.0743 -0.6395 H 0 0 0 0 0 0 -2.2043 -4.0897 0.5548 H 0 0 0 0 0 0 -2.0351 -5.3313 2.6911 H 0 0 0 0 0 0 -2.3245 -4.1427 4.8563 H 0 0 0 0 0 0 -2.7881 -1.6997 4.8819 H 0 0 0 0 0 0 -2.9656 -0.4441 2.7513 H 0 0 0 0 0 0 1.8574 1.0594 -0.8140 H 0 0 0 0 0 0 2.8425 2.9821 0.6087 H 0 0 0 0 0 0 1.4957 3.3277 2.8778 H 0 0 0 0 0 0 -3.8110 3.4561 -2.8170 N 0 3 0 0 0 0 -3.3732 2.8099 -3.4592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 56 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 56 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04167727 > 75.8986 > 6.44229e-05 > 1 > ZINC04167727-3506 $$$$ ZINC04169079 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.4679 -4.0562 0.5628 C 0 0 0 0 0 0 0.2839 -2.5602 0.4062 C 0 0 0 0 0 0 -1.0121 -2.0082 0.3907 C 0 0 0 0 0 0 -1.1811 -0.6201 0.2383 C 0 0 0 0 0 0 -0.0508 0.2076 0.0972 C 0 0 0 0 0 0 1.2715 -0.3257 0.1073 C 0 0 0 0 0 0 1.4109 -1.7236 0.2628 C 0 0 0 0 0 0 2.1822 0.7667 -0.0528 C 0 0 0 0 0 0 1.4275 1.9036 -0.1389 C 0 0 0 0 0 0 0.0739 1.5864 -0.0451 N 0 0 0 0 0 0 -1.0269 2.5357 -0.0911 C 0 0 0 0 0 0 -1.3931 3.0460 1.3159 C 0 0 1 0 0 0 -0.5248 3.5467 1.7500 H 0 0 0 0 0 0 -2.6052 3.9890 1.3282 C 0 0 0 0 0 0 -4.4154 4.7009 2.8966 C 0 0 0 0 0 0 -4.7419 4.7594 4.3470 C 0 0 0 0 0 0 -5.2538 5.7247 5.1689 C 0 0 0 0 0 0 -5.3010 5.1540 6.4711 C 0 0 0 0 0 0 -4.8087 3.8859 6.3495 C 0 0 0 0 0 0 -4.4544 3.6334 5.0590 O 0 0 0 0 0 0 -1.7401 1.9626 2.1603 O 0 0 0 0 0 0 1.9833 3.2803 -0.3354 C 0 0 0 0 0 0 3.5082 3.3181 -0.1030 C 0 0 0 0 0 0 4.2275 2.0831 -0.6885 C 0 0 0 0 0 0 3.6806 0.7565 -0.1195 C 0 0 0 0 0 0 0.5042 -4.5361 -0.4157 H 0 0 0 0 0 0 1.3952 -4.2836 1.0898 H 0 0 0 0 0 0 -0.3537 -4.4963 1.1289 H 0 0 0 0 0 0 -1.8766 -2.6510 0.4898 H 0 0 0 0 0 0 -2.1775 -0.2077 0.2196 H 0 0 0 0 0 0 2.4036 -2.1494 0.2672 H 0 0 0 0 0 0 -0.7506 3.3647 -0.7442 H 0 0 0 0 0 0 -1.8809 2.0511 -0.5673 H 0 0 0 0 0 0 -2.3627 4.9555 0.8831 H 0 0 0 0 0 0 -3.4109 3.5510 0.7354 H 0 0 0 0 0 0 -4.4717 5.6988 2.4590 H 0 0 0 0 0 0 -5.1467 4.0759 2.3814 H 0 0 0 0 0 0 -5.5659 6.7192 4.8797 H 0 0 0 0 0 0 -5.6549 5.6114 7.3855 H 0 0 0 0 0 0 -4.6521 3.0741 7.0483 H 0 0 0 0 0 0 -1.0967 1.2668 2.0351 H 0 0 0 0 0 0 1.4946 3.9977 0.3229 H 0 0 0 0 0 0 1.7744 3.5983 -1.3576 H 0 0 0 0 0 0 3.7012 3.3401 0.9705 H 0 0 0 0 0 0 3.9302 4.2390 -0.5070 H 0 0 0 0 0 0 5.3036 2.1464 -0.5210 H 0 0 0 0 0 0 4.0894 2.0858 -1.7709 H 0 0 0 0 0 0 4.0850 0.5993 0.8811 H 0 0 0 0 0 0 4.0340 -0.0799 -0.7240 H 0 0 0 0 0 0 -3.0625 4.1482 2.7219 N 0 3 0 0 0 0 -2.3993 4.6819 3.2615 H 0 0 0 0 0 0 -3.0443 3.2019 3.0957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 50 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC04169079 > 12_R_21_11_14_13 > -3.33076 > 0.000135914 > 1 > 12_R_21_11_14_13 > 12_R_21_11_14_13 > ZINC04169079-3507 $$$$ ZINC04170087 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -7.6628 5.4556 -5.0063 C 0 0 0 0 0 0 -6.7002 5.8071 -4.0395 C 0 0 0 0 0 0 -5.7073 4.8818 -3.6655 C 0 0 0 0 0 0 -5.6930 3.5999 -4.2560 C 0 0 0 0 0 0 -6.6248 3.2517 -5.2619 C 0 0 0 0 0 0 -7.6206 4.1863 -5.6170 C 0 0 0 0 0 0 -6.3817 1.9848 -5.7584 N 0 0 0 0 0 0 -5.2789 1.5464 -5.1393 C 0 0 0 0 0 0 -4.9108 2.4774 -4.1255 N 0 0 0 0 0 0 -3.8771 2.1967 -3.2327 C 0 0 0 0 0 0 -3.1076 1.0253 -3.4893 C 0 0 0 0 0 0 -3.3944 0.1351 -4.5573 C 0 0 0 0 0 0 -4.5309 0.3637 -5.3643 C 0 0 0 0 0 0 -4.9377 -0.5740 -6.4131 C 0 0 0 0 0 0 -5.2487 -1.3274 -7.2352 N 0 0 0 0 0 0 -2.5237 -1.1019 -4.8205 C 0 0 0 0 0 0 -1.1777 -1.0983 -4.0939 C 0 0 0 0 0 0 -1.3569 -0.6815 -2.6400 C 0 0 0 0 0 0 -1.9216 0.7405 -2.5573 C 0 0 0 0 0 0 -3.7778 2.9234 -2.1015 N 0 0 0 0 0 0 -4.5982 2.5822 -0.9392 C 0 0 0 0 0 0 -6.1187 2.7990 -1.1669 C 0 0 0 0 0 0 -6.8673 0.9982 0.3666 C 0 0 0 0 0 0 -7.9871 0.4555 1.2777 C 0 0 0 0 0 0 -9.2049 -0.0578 0.4896 C 0 0 0 0 0 0 -10.0758 1.0460 -0.1246 C 0 0 0 0 0 0 -9.3056 2.0457 -1.0019 C 0 0 0 0 0 0 -8.3721 2.9592 -0.1828 C 0 0 0 0 0 0 -8.4184 6.1680 -5.3045 H 0 0 0 0 0 0 -6.7153 6.7949 -3.6015 H 0 0 0 0 0 0 -4.9590 5.1723 -2.9441 H 0 0 0 0 0 0 -8.3381 3.9276 -6.3817 H 0 0 0 0 0 0 -3.0909 -1.9854 -4.5221 H 0 0 0 0 0 0 -2.3306 -1.2078 -5.8900 H 0 0 0 0 0 0 -0.7131 -2.0834 -4.1621 H 0 0 0 0 0 0 -0.4960 -0.4039 -4.5880 H 0 0 0 0 0 0 -0.4082 -0.7439 -2.1044 H 0 0 0 0 0 0 -2.0345 -1.3823 -2.1495 H 0 0 0 0 0 0 -1.1330 1.4502 -2.8126 H 0 0 0 0 0 0 -2.1890 0.9353 -1.5192 H 0 0 0 0 0 0 -2.8061 3.0786 -1.8771 H 0 0 0 0 0 0 -4.3957 1.5407 -0.6863 H 0 0 0 0 0 0 -4.2570 3.1835 -0.0952 H 0 0 0 0 0 0 -6.2743 3.8547 -1.3811 H 0 0 0 0 0 0 -6.4733 2.2414 -2.0349 H 0 0 0 0 0 0 -6.8037 0.3783 -0.5304 H 0 0 0 0 0 0 -5.9171 0.8678 0.8862 H 0 0 0 0 0 0 -8.2789 1.1704 2.0485 H 0 0 0 0 0 0 -7.5832 -0.4000 1.8227 H 0 0 0 0 0 0 -9.8316 -0.6540 1.1558 H 0 0 0 0 0 0 -8.8813 -0.7480 -0.2917 H 0 0 0 0 0 0 -10.6077 1.5785 0.6659 H 0 0 0 0 0 0 -10.8551 0.5748 -0.7270 H 0 0 0 0 0 0 -10.0475 2.6786 -1.4929 H 0 0 0 0 0 0 -8.7811 1.5409 -1.8149 H 0 0 0 0 0 0 -8.8089 3.1451 0.7997 H 0 0 0 0 0 0 -8.3411 3.9444 -0.6524 H 0 0 0 0 0 0 -6.9827 2.4385 -0.0108 N 0 3 0 0 0 0 -6.6211 2.9664 0.7713 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04170087 > 75.5745 > 7.76818e-05 > 1 > ZINC04170087-3508 $$$$ ZINC04170087 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -8.2900 3.8827 -6.6156 C 0 0 0 0 0 0 -8.0766 4.0751 -5.2347 C 0 0 0 0 0 0 -6.9747 3.4925 -4.5707 C 0 0 0 0 0 0 -6.1064 2.7166 -5.3418 C 0 0 0 0 0 0 -6.3203 2.5513 -6.7167 C 0 0 0 0 0 0 -7.4026 3.1090 -7.3918 C 0 0 0 0 0 0 -4.4361 1.4953 -6.0885 C 0 0 0 0 0 0 -4.9527 2.0329 -4.9855 N 0 0 0 0 0 0 -4.2546 1.8398 -3.7756 C 0 0 0 0 0 0 -3.0201 1.1379 -3.7161 C 0 0 0 0 0 0 -2.4832 0.5963 -4.9175 C 0 0 0 0 0 0 -3.2167 0.7597 -6.1212 C 0 0 0 0 0 0 -2.7536 0.2004 -7.3868 C 0 0 0 0 0 0 -2.4015 -0.2363 -8.3943 N 0 0 0 0 0 0 -1.1520 -0.1674 -4.9168 C 0 0 0 0 0 0 -0.3125 0.0354 -3.6518 C 0 0 0 0 0 0 -1.1757 -0.0828 -2.3989 C 0 0 0 0 0 0 -2.2688 0.9911 -2.3881 C 0 0 0 0 0 0 -4.7940 2.3345 -2.6425 N 0 0 0 0 0 0 -5.7554 1.5587 -1.8648 C 0 0 0 0 0 0 -6.1357 2.2603 -0.5389 C 0 0 0 0 0 0 -8.3495 1.1418 -0.3248 C 0 0 0 0 0 0 -9.4586 0.6259 0.6143 C 0 0 0 0 0 0 -10.2821 1.7590 1.2506 C 0 0 0 0 0 0 -9.5474 2.5389 2.3486 C 0 0 0 0 0 0 -8.1817 3.1007 1.9223 C 0 0 0 0 0 0 -7.1233 1.9984 1.7200 C 0 0 0 0 0 0 -9.1435 4.3495 -7.0919 H 0 0 0 0 0 0 -8.7693 4.6941 -4.6789 H 0 0 0 0 0 0 -6.8142 3.6732 -3.5197 H 0 0 0 0 0 0 -7.5623 2.9777 -8.4539 H 0 0 0 0 0 0 -1.3710 -1.2304 -5.0337 H 0 0 0 0 0 0 -0.5424 0.1176 -5.7763 H 0 0 0 0 0 0 0.5058 -0.6865 -3.6265 H 0 0 0 0 0 0 0.1537 1.0219 -3.6743 H 0 0 0 0 0 0 -0.5589 -0.0030 -1.5022 H 0 0 0 0 0 0 -1.6287 -1.0752 -2.3719 H 0 0 0 0 0 0 -1.8159 1.9564 -2.1566 H 0 0 0 0 0 0 -2.9586 0.7651 -1.5761 H 0 0 0 0 0 0 -4.0539 2.7167 -2.0621 H 0 0 0 0 0 0 -6.6388 1.3951 -2.4838 H 0 0 0 0 0 0 -5.3312 0.5732 -1.6623 H 0 0 0 0 0 0 -5.2147 2.4683 0.0089 H 0 0 0 0 0 0 -6.5935 3.2301 -0.7445 H 0 0 0 0 0 0 -8.7176 2.0133 -0.8699 H 0 0 0 0 0 0 -8.1658 0.3750 -1.0787 H 0 0 0 0 0 0 -9.0781 -0.0656 1.3676 H 0 0 0 0 0 0 -10.1524 0.0342 0.0135 H 0 0 0 0 0 0 -11.1890 1.3339 1.6861 H 0 0 0 0 0 0 -10.6325 2.4475 0.4797 H 0 0 0 0 0 0 -9.4306 1.9080 3.2320 H 0 0 0 0 0 0 -10.1859 3.3640 2.6710 H 0 0 0 0 0 0 -7.8399 3.7498 2.7312 H 0 0 0 0 0 0 -8.2743 3.7509 1.0515 H 0 0 0 0 0 0 -7.3134 1.1769 2.4133 H 0 0 0 0 0 0 -6.1469 2.3814 2.0225 H 0 0 0 0 0 0 -7.0440 1.4561 0.3304 N 0 3 0 0 0 0 -6.5841 0.5638 0.4543 H 0 0 0 0 0 0 -5.2368 1.7671 -7.1371 N 0 3 0 0 0 0 -5.0559 1.4642 -8.0887 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 59 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 59 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 M CHG 2 57 1 59 1 M END > ZINC04170087 > 151.012 > 9.51822e-05 > 1 > ZINC04170087-3509 $$$$ ZINC04171493 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.5149 8.2861 -0.0807 C 0 0 0 0 0 0 2.7775 6.9626 -0.0573 C 0 0 0 0 0 0 3.4998 5.7525 -0.0763 C 0 0 0 0 0 0 2.8161 4.5213 -0.0577 C 0 0 0 0 0 0 1.4053 4.4881 -0.0211 C 0 0 0 0 0 0 0.6854 5.7034 -0.0043 C 0 0 0 0 0 0 1.3686 6.9357 -0.0230 C 0 0 0 0 0 0 0.7070 3.2062 -0.0017 C 0 0 0 0 0 0 1.2264 1.9805 -0.0176 N 0 0 0 0 0 0 0.1441 1.1127 0.0135 C 0 0 0 0 0 0 -1.0012 1.8773 0.0477 C 0 0 0 0 0 0 -0.6565 3.2022 0.0395 O 0 0 0 0 0 0 -2.3642 1.5630 0.0904 N 0 0 0 0 0 0 -3.3468 2.6289 0.1861 C 0 0 0 0 0 0 -4.7891 2.0931 0.1303 C 0 0 0 0 0 0 -5.9449 3.8334 1.4783 C 0 0 0 0 0 0 -6.9102 5.0303 1.4133 C 0 0 0 0 0 0 -8.2767 4.6114 0.8550 C 0 0 0 0 0 0 -8.1029 3.9129 -0.5000 C 0 0 0 0 0 0 -7.1139 2.7383 -0.3964 C 0 0 0 0 0 0 0.2833 -0.3050 0.0091 C 0 0 0 0 0 0 0.3537 -1.4602 0.0079 N 0 0 0 0 0 0 3.7015 8.5957 -1.1093 H 0 0 0 0 0 0 2.9363 9.0670 0.4136 H 0 0 0 0 0 0 4.4743 8.2060 0.4318 H 0 0 0 0 0 0 4.5805 5.7625 -0.1060 H 0 0 0 0 0 0 3.3787 3.5981 -0.0720 H 0 0 0 0 0 0 -0.3935 5.6981 0.0222 H 0 0 0 0 0 0 0.8095 7.8605 -0.0118 H 0 0 0 0 0 0 -2.6504 0.5907 0.1412 H 0 0 0 0 0 0 -3.1616 3.1700 1.1152 H 0 0 0 0 0 0 -3.1745 3.3319 -0.6315 H 0 0 0 0 0 0 -4.8971 1.5175 -0.7913 H 0 0 0 0 0 0 -4.9777 1.3989 0.9517 H 0 0 0 0 0 0 -6.3071 3.1048 2.2067 H 0 0 0 0 0 0 -4.9800 4.1843 1.8452 H 0 0 0 0 0 0 -6.4857 5.8233 0.7948 H 0 0 0 0 0 0 -7.0362 5.4612 2.4086 H 0 0 0 0 0 0 -8.9255 5.4832 0.7502 H 0 0 0 0 0 0 -8.7774 3.9425 1.5578 H 0 0 0 0 0 0 -7.7573 4.6320 -1.2449 H 0 0 0 0 0 0 -9.0708 3.5542 -0.8559 H 0 0 0 0 0 0 -6.9837 2.2979 -1.3869 H 0 0 0 0 0 0 -7.5303 1.9555 0.2413 H 0 0 0 0 0 0 -5.7996 3.1828 0.1449 N 0 3 0 0 0 0 -5.4604 3.8896 -0.4932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 3 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04171493 > 72.8417 > 8.1155e-05 > 1 > ZINC04171493-3510 $$$$ ZINC04174610 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.2761 -10.3876 1.7498 C 0 0 0 0 0 0 2.3439 -9.5793 1.0751 C 0 0 0 0 0 0 2.2459 -8.2078 1.3804 C 0 0 0 0 0 0 3.0789 -7.6248 2.3677 C 0 0 0 0 0 0 4.0186 -8.4514 3.0409 C 0 0 0 0 0 0 4.1124 -9.8240 2.7303 C 0 0 0 0 0 0 4.8646 -7.9071 4.0266 C 0 0 0 0 0 0 4.7786 -6.5431 4.3531 C 0 0 0 0 0 0 3.8507 -5.7171 3.6940 C 0 0 0 0 0 0 3.0005 -6.2427 2.6911 C 0 0 0 0 0 0 2.0376 -5.4289 2.0312 N 0 0 0 0 0 0 2.0924 -4.0697 1.7949 C 0 0 0 0 0 0 2.9542 -3.2702 2.1582 O 0 0 0 0 0 0 1.0313 -3.7338 1.0441 O 0 0 0 0 0 0 0.8353 -2.3804 0.6555 C 0 0 0 0 0 0 1.0374 -2.1678 -0.8676 C 0 0 2 0 0 0 0.2341 -2.7264 -1.3524 H 0 0 0 0 0 0 2.3620 -2.7502 -1.4059 C 0 0 0 0 0 0 3.5632 -1.8980 -0.9794 C 0 0 0 0 0 0 3.3806 -0.4418 -1.4215 C 0 0 0 0 0 0 0.9048 -0.6794 -1.3075 C 0 0 1 0 0 0 0.8672 -0.6728 -2.3994 H 0 0 0 0 0 0 -0.4105 -0.0307 -0.8104 C 0 0 0 0 0 0 -0.5315 1.4294 -1.2569 C 0 0 0 0 0 0 0.6955 2.2120 -0.7805 C 0 0 0 0 0 0 1.9864 1.5683 -1.3088 C 0 0 0 0 0 0 3.3508 -11.4402 1.5164 H 0 0 0 0 0 0 1.7029 -10.0140 0.3216 H 0 0 0 0 0 0 1.5226 -7.6199 0.8385 H 0 0 0 0 0 0 4.8259 -10.4525 3.2440 H 0 0 0 0 0 0 5.5789 -8.5341 4.5411 H 0 0 0 0 0 0 5.4218 -6.1302 5.1166 H 0 0 0 0 0 0 3.8004 -4.6792 3.9864 H 0 0 0 0 0 0 1.2635 -5.9015 1.5949 H 0 0 0 0 0 0 1.4651 -1.6944 1.2230 H 0 0 0 0 0 0 -0.1904 -2.1325 0.9274 H 0 0 0 0 0 0 2.4997 -3.7845 -1.0872 H 0 0 0 0 0 0 2.3218 -2.7916 -2.4959 H 0 0 0 0 0 0 3.7069 -1.9464 0.1000 H 0 0 0 0 0 0 4.4765 -2.3066 -1.4163 H 0 0 0 0 0 0 4.2243 0.1499 -1.0609 H 0 0 0 0 0 0 3.4047 -0.3857 -2.5118 H 0 0 0 0 0 0 -0.4763 -0.0569 0.2779 H 0 0 0 0 0 0 -1.2688 -0.5956 -1.1797 H 0 0 0 0 0 0 -0.6202 1.4877 -2.3434 H 0 0 0 0 0 0 -1.4426 1.8737 -0.8511 H 0 0 0 0 0 0 0.6287 3.2463 -1.1241 H 0 0 0 0 0 0 0.7114 2.2573 0.3101 H 0 0 0 0 0 0 2.8460 2.1257 -0.9316 H 0 0 0 0 0 0 2.0148 1.6540 -2.3972 H 0 0 0 0 0 0 2.1042 0.1351 -0.9165 N 0 3 2 0 0 0 2.1596 0.1140 0.0926 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 51 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04174610 > 16_R_15_21_18_17 > 21_R_51_16_23_22 > 51_R_21_20_26_52 > 52.4283 > 8.8212e-05 > 1 > 16_R_15_21_18_17 > 21_R_51_16_23_22 > 51_R_21_20_26_52 > 16_R_15_21_18_17 > 21_R_51_16_23_22 > 51_R_21_20_26_52 > ZINC04174610-3511 $$$$ ZINC04178938 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.8687 0.5487 6.2430 C 0 0 0 0 0 0 3.0240 -0.4114 5.2076 O 0 0 0 0 0 0 2.2611 -0.2787 4.0700 C 0 0 0 0 0 0 2.4054 -1.2772 3.0889 C 0 0 0 0 0 0 1.6683 -1.2270 1.8912 C 0 0 0 0 0 0 0.7666 -0.1683 1.6492 C 0 0 0 0 0 0 0.6188 0.8390 2.6335 C 0 0 0 0 0 0 1.3571 0.7845 3.8321 C 0 0 0 0 0 0 -0.0030 -0.1276 0.3240 C 0 0 1 0 0 0 0.5375 -0.8026 -0.3421 H 0 0 0 0 0 0 -1.4427 -0.6505 0.4323 C 0 0 0 0 0 0 -2.2595 -0.3642 1.5530 C 0 0 0 0 0 0 -3.5715 -0.8715 1.6363 C 0 0 0 0 0 0 -4.0846 -1.6729 0.5978 C 0 0 0 0 0 0 -5.3896 -2.1978 0.6599 C 0 0 0 0 0 0 -5.8425 -2.9871 -0.4121 C 0 0 0 0 0 0 -4.9825 -3.2228 -1.4987 C 0 0 0 0 0 0 -3.7324 -2.7219 -1.5673 N 0 0 0 0 0 0 -3.2929 -1.9705 -0.5354 C 0 0 0 0 0 0 -1.9844 -1.4454 -0.6057 C 0 0 0 0 0 0 -1.2693 -1.7443 -1.7307 O 0 0 0 0 0 0 1.4214 1.8065 -0.4309 C 0 0 0 0 0 0 1.4209 2.6946 -1.6863 C 0 0 0 0 0 0 -0.0096 2.6370 -2.2234 C 0 0 0 0 0 0 -0.5494 1.3260 -1.6596 C 0 0 0 0 0 0 3.5224 0.2881 7.0755 H 0 0 0 0 0 0 3.1481 1.5477 5.9061 H 0 0 0 0 0 0 1.8458 0.5663 6.6214 H 0 0 0 0 0 0 3.0907 -2.0950 3.2656 H 0 0 0 0 0 0 1.8027 -2.0191 1.1669 H 0 0 0 0 0 0 -0.0628 1.6649 2.4942 H 0 0 0 0 0 0 1.2145 1.5689 4.5608 H 0 0 0 0 0 0 -1.8972 0.2204 2.3859 H 0 0 0 0 0 0 -4.1792 -0.6576 2.5058 H 0 0 0 0 0 0 -6.0333 -2.0048 1.5065 H 0 0 0 0 0 0 -6.8374 -3.4131 -0.4054 H 0 0 0 0 0 0 -5.3074 -3.8264 -2.3345 H 0 0 0 0 0 0 -1.8409 -2.3362 -2.2280 H 0 0 0 0 0 0 1.6687 2.3801 0.4638 H 0 0 0 0 0 0 2.1791 1.0268 -0.5366 H 0 0 0 0 0 0 2.1163 2.2924 -2.4259 H 0 0 0 0 0 0 1.7351 3.7181 -1.4737 H 0 0 0 0 0 0 -0.0536 2.6770 -3.3135 H 0 0 0 0 0 0 -0.5888 3.4793 -1.8404 H 0 0 0 0 0 0 -0.2102 0.5045 -2.2930 H 0 0 0 0 0 0 -1.6400 1.3026 -1.6293 H 0 0 0 0 0 0 0.0620 1.2164 -0.3166 N 0 3 0 0 0 0 -0.4723 1.8285 0.2798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 47 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04178938 > 9_S_47_11_6_10 > 28.9591 > 7.57149e-05 > 1 > 9_S_47_11_6_10 > 9_S_47_11_6_10 > ZINC04178938-3512 $$$$ ZINC04180286 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.2375 2.9101 3.7030 C 0 0 0 0 0 0 -3.0830 2.5508 2.7892 C 0 0 0 0 0 0 -2.9804 1.2451 2.2633 C 0 0 0 0 0 0 -1.8936 0.9018 1.4350 C 0 0 0 0 0 0 -0.9178 1.8704 1.1292 C 0 0 0 0 0 0 -1.0031 3.1695 1.6663 C 0 0 0 0 0 0 -2.0905 3.5103 2.4952 C 0 0 0 0 0 0 0.4281 1.4532 0.0230 S 0 0 0 0 0 0 0.6152 -0.0026 0.0415 O 0 0 0 0 0 0 1.5426 2.3765 0.2690 O 0 0 0 0 0 0 -0.2056 1.8487 -1.5439 N 0 0 0 0 0 0 -1.1986 0.9661 -2.1762 C 0 0 0 0 0 0 -2.6107 1.5683 -2.0598 C 0 0 0 0 0 0 -1.6615 3.8205 -1.8800 C 0 0 0 0 0 0 -0.2376 3.2484 -1.9962 C 0 0 0 0 0 0 -4.0045 3.5650 -2.5945 C 0 0 0 0 0 0 -4.9324 2.8175 -3.5018 C 0 0 0 0 0 0 -5.0673 2.9840 -4.8592 C 0 0 0 0 0 0 -6.0111 2.0855 -5.3264 N 0 0 0 0 0 0 -6.3056 2.0207 -6.2937 H 0 0 0 0 0 0 -6.5300 1.3316 -4.2958 C 0 0 0 0 0 0 -5.8689 1.7905 -3.1190 C 0 0 0 0 0 0 -6.2290 1.1798 -1.8931 C 0 0 0 0 0 0 -7.1939 0.1531 -1.8491 C 0 0 0 0 0 0 -7.8241 -0.2841 -3.0297 C 0 0 0 0 0 0 -7.4913 0.3097 -4.2606 C 0 0 0 0 0 0 -3.9770 2.6924 4.7396 H 0 0 0 0 0 0 -4.4833 3.9701 3.6305 H 0 0 0 0 0 0 -5.1321 2.3396 3.4511 H 0 0 0 0 0 0 -3.7221 0.4978 2.5116 H 0 0 0 0 0 0 -1.7978 -0.1010 1.0427 H 0 0 0 0 0 0 -0.2287 3.8924 1.4513 H 0 0 0 0 0 0 -2.1489 4.5023 2.9224 H 0 0 0 0 0 0 -0.9245 0.8206 -3.2224 H 0 0 0 0 0 0 -1.1672 -0.0262 -1.7213 H 0 0 0 0 0 0 -2.9538 1.5554 -1.0251 H 0 0 0 0 0 0 -3.2935 0.9255 -2.6167 H 0 0 0 0 0 0 -1.9471 3.9240 -0.8324 H 0 0 0 0 0 0 -1.6727 4.8269 -2.3025 H 0 0 0 0 0 0 0.4659 3.8504 -1.4174 H 0 0 0 0 0 0 0.1156 3.2913 -3.0279 H 0 0 0 0 0 0 -4.4027 3.5929 -1.5782 H 0 0 0 0 0 0 -3.9428 4.6047 -2.9211 H 0 0 0 0 0 0 -4.5820 3.6681 -5.5456 H 0 0 0 0 0 0 -5.7791 1.4997 -0.9664 H 0 0 0 0 0 0 -7.4651 -0.3011 -0.9048 H 0 0 0 0 0 0 -8.5681 -1.0692 -2.9893 H 0 0 0 0 0 0 -7.9805 -0.0204 -5.1657 H 0 0 0 0 0 0 -2.6473 2.9614 -2.5875 N 0 3 0 0 0 0 -2.3543 2.9058 -3.5524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 49 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 49 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04180286 > 6.93811 > 8.83733e-05 > 1 > ZINC04180286-3513 $$$$ ZINC04181107 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.6899 7.3785 -6.0600 C 0 0 0 0 0 0 -2.5080 6.3091 -5.6524 C 0 0 0 0 0 0 -2.4048 5.8019 -4.3434 C 0 0 0 0 0 0 -1.4822 6.3616 -3.4341 C 0 0 0 0 0 0 -0.6585 7.4380 -3.8477 C 0 0 0 0 0 0 -0.7655 7.9411 -5.1606 C 0 0 0 0 0 0 0.3683 8.0329 -2.9023 C 0 0 0 0 0 0 0.0841 7.6716 -1.4383 C 0 0 0 0 0 0 -1.4072 5.8080 -2.0176 C 0 0 0 0 0 0 -0.1040 5.7435 0.0971 C 0 0 0 0 0 0 -0.0479 4.2294 0.1675 C 0 0 0 0 0 0 1.1507 3.5559 -0.1484 C 0 0 0 0 0 0 1.2048 2.1507 -0.0928 C 0 0 0 0 0 0 0.0684 1.3993 0.2761 C 0 0 0 0 0 0 -1.1263 2.0794 0.6087 C 0 0 0 0 0 0 -1.1859 3.4862 0.5500 C 0 0 0 0 0 0 0.1719 -0.0983 0.3691 C 0 0 0 0 0 0 1.2486 -0.6373 0.6095 O 0 0 0 0 0 0 -0.9501 -0.7798 0.1049 N 0 0 0 0 0 0 -1.0603 -2.2349 0.1030 C 0 0 0 0 0 0 -0.7820 -2.8106 -1.3014 C 0 0 0 0 0 0 -2.0803 -3.4804 -1.7685 C 0 0 0 0 0 0 -3.1811 -2.8798 -0.8973 C 0 0 0 0 0 0 -2.4970 -2.6527 0.4491 C 0 0 0 0 0 0 -1.7707 7.7659 -7.0666 H 0 0 0 0 0 0 -3.2169 5.8799 -6.3475 H 0 0 0 0 0 0 -3.0466 4.9830 -4.0484 H 0 0 0 0 0 0 -0.1387 8.7579 -5.4925 H 0 0 0 0 0 0 1.3546 7.6733 -3.2008 H 0 0 0 0 0 0 0.3869 9.1181 -3.0207 H 0 0 0 0 0 0 -0.7860 8.2235 -1.0765 H 0 0 0 0 0 0 0.9317 7.9819 -0.8248 H 0 0 0 0 0 0 -1.4694 4.7197 -2.0710 H 0 0 0 0 0 0 -2.2849 6.1531 -1.4681 H 0 0 0 0 0 0 -0.9565 6.1212 0.6651 H 0 0 0 0 0 0 0.7908 6.1321 0.5874 H 0 0 0 0 0 0 2.0463 4.0975 -0.4194 H 0 0 0 0 0 0 2.1307 1.6373 -0.3202 H 0 0 0 0 0 0 -1.9973 1.5275 0.9343 H 0 0 0 0 0 0 -2.1088 3.9805 0.8208 H 0 0 0 0 0 0 -1.7733 -0.2555 -0.1366 H 0 0 0 0 0 0 -0.3705 -2.6584 0.8375 H 0 0 0 0 0 0 -0.4868 -2.0293 -2.0033 H 0 0 0 0 0 0 0.0370 -3.5313 -1.2765 H 0 0 0 0 0 0 -2.0202 -4.5550 -1.5876 H 0 0 0 0 0 0 -2.2652 -3.3398 -2.8342 H 0 0 0 0 0 0 -4.0550 -3.5284 -0.8207 H 0 0 0 0 0 0 -3.5084 -1.9275 -1.3162 H 0 0 0 0 0 0 -2.4717 -3.5967 0.9968 H 0 0 0 0 0 0 -3.0251 -1.9357 1.0791 H 0 0 0 0 0 0 -0.1651 6.2148 -1.3085 N 0 3 2 0 0 0 0.5872 5.7483 -1.7958 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 51 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 51 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04181107 > 51_R_10_9_8_52 > 35.3609 > 9.44751e-05 > 1 > 51_R_10_9_8_52 > 51_R_10_9_8_52 > ZINC04181107-3514 $$$$ ZINC04183220 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.2263 2.7352 1.2980 C 0 0 0 0 0 0 0.3690 1.3057 0.8154 C 0 0 0 0 0 0 -0.7576 0.6043 0.3418 C 0 0 0 0 0 0 -0.6288 -0.7267 -0.0978 C 0 0 0 0 0 0 0.6311 -1.3632 -0.0697 C 0 0 0 0 0 0 1.7569 -0.6629 0.4158 C 0 0 0 0 0 0 1.6249 0.6679 0.8554 C 0 0 0 0 0 0 0.7801 -2.7883 -0.5648 C 0 0 0 0 0 0 0.4777 -2.2794 -2.9800 C 0 0 0 0 0 0 1.1672 -2.2506 -4.3559 C 0 0 0 0 0 0 1.8181 -3.5227 -4.6624 N 0 0 0 0 0 0 2.6398 -4.1570 -3.6282 C 0 0 0 0 0 0 1.9259 -4.1625 -2.2644 C 0 0 0 0 0 0 0.9549 -4.3916 -5.2454 N 0 0 0 0 0 0 1.2843 -5.0914 -6.2850 C 0 0 0 0 0 0 2.6277 -4.9700 -6.9794 C 0 0 0 0 0 0 0.2909 -6.0552 -6.8175 C 0 0 0 0 0 0 -1.0898 -5.8922 -6.5484 C 0 0 0 0 0 0 -2.0349 -6.8179 -7.0308 C 0 0 0 0 0 0 -1.6171 -7.9377 -7.7823 C 0 0 0 0 0 0 -0.2484 -8.0957 -8.0732 C 0 0 0 0 0 0 0.6967 -7.1674 -7.5932 C 0 0 0 0 0 0 -2.5138 -8.8569 -8.2714 O 0 0 0 0 0 0 -3.2988 -9.5642 -7.4294 C 0 0 0 0 0 0 -3.3040 -9.4903 -6.2003 O 0 0 0 0 0 0 -4.2278 -10.5159 -8.1662 C 0 0 0 0 0 0 -0.0088 2.7522 2.3627 H 0 0 0 0 0 0 1.1487 3.2960 1.1430 H 0 0 0 0 0 0 -0.5722 3.2516 0.7640 H 0 0 0 0 0 0 -1.7261 1.0857 0.3225 H 0 0 0 0 0 0 -1.5090 -1.2466 -0.4499 H 0 0 0 0 0 0 2.7289 -1.1328 0.4691 H 0 0 0 0 0 0 2.4885 1.1988 1.2330 H 0 0 0 0 0 0 1.4163 -3.3209 0.1448 H 0 0 0 0 0 0 -0.1841 -3.3007 -0.5590 H 0 0 0 0 0 0 -0.4179 -2.9010 -3.0395 H 0 0 0 0 0 0 0.1435 -1.2707 -2.7350 H 0 0 0 0 0 0 1.9269 -1.4680 -4.3819 H 0 0 0 0 0 0 0.4492 -2.0009 -5.1406 H 0 0 0 0 0 0 3.5805 -3.6083 -3.5619 H 0 0 0 0 0 0 2.9031 -5.1745 -3.9249 H 0 0 0 0 0 0 2.6207 -4.5031 -1.4952 H 0 0 0 0 0 0 1.1072 -4.8848 -2.2910 H 0 0 0 0 0 0 3.2003 -5.8921 -6.8838 H 0 0 0 0 0 0 2.4848 -4.7735 -8.0424 H 0 0 0 0 0 0 3.2552 -4.1664 -6.5976 H 0 0 0 0 0 0 -1.4412 -5.0510 -5.9696 H 0 0 0 0 0 0 -3.0835 -6.6753 -6.8125 H 0 0 0 0 0 0 0.0793 -8.9408 -8.6615 H 0 0 0 0 0 0 1.7369 -7.3355 -7.8272 H 0 0 0 0 0 0 -3.6490 -11.2423 -8.7360 H 0 0 0 0 0 0 -4.8586 -11.0531 -7.4581 H 0 0 0 0 0 0 -4.8686 -9.9628 -8.8524 H 0 0 0 0 0 0 1.3802 -2.8194 -1.9215 N 0 3 0 0 0 0 2.1687 -2.1896 -1.8843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 54 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04183220 > 40.2823 > 7.9389e-05 > 1 > ZINC04183220-3515 $$$$ ZINC04183221 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.6491 0.2945 -3.5155 C 0 0 0 0 0 0 0.1728 0.3113 -3.1633 C 0 0 0 0 0 0 -0.3360 1.1127 -2.2795 N 0 0 0 0 0 0 0.4287 1.9657 -1.5527 N 0 0 0 0 0 0 0.9449 1.3542 -0.3237 C 0 0 0 0 0 0 -0.0509 1.4912 0.8428 C 0 0 0 0 0 0 -1.1597 3.4003 -0.2896 C 0 0 0 0 0 0 -0.1773 3.2938 -1.4706 C 0 0 0 0 0 0 -1.4520 3.0839 2.1430 C 0 0 0 0 0 0 -0.6697 2.9712 3.4416 C 0 0 0 0 0 0 -0.8295 1.8047 4.2229 C 0 0 0 0 0 0 -0.0926 1.6307 5.4070 C 0 0 0 0 0 0 0.8139 2.6209 5.8210 C 0 0 0 0 0 0 0.9782 3.7942 5.0593 C 0 0 0 0 0 0 0.2308 3.9866 3.8661 C 0 0 0 0 0 0 0.4128 5.1897 3.1373 C 0 0 0 0 0 0 1.3253 6.1661 3.5805 C 0 0 0 0 0 0 2.0668 5.9586 4.7565 C 0 0 0 0 0 0 1.8910 4.7758 5.4959 C 0 0 0 0 0 0 -0.7369 -0.6272 -3.8772 C 0 0 0 0 0 0 -0.2576 -1.9077 -4.2466 C 0 0 0 0 0 0 -1.0836 -2.8273 -4.9216 C 0 0 0 0 0 0 -2.4084 -2.4820 -5.2395 C 0 0 0 0 0 0 -2.9056 -1.2173 -4.8797 C 0 0 0 0 0 0 -2.0843 -0.2946 -4.2036 C 0 0 0 0 0 0 -2.6206 0.9203 -3.8852 O 0 0 0 0 0 0 2.1146 -0.6448 -3.2194 H 0 0 0 0 0 0 1.7787 0.4050 -4.5927 H 0 0 0 0 0 0 2.2262 1.0923 -3.0509 H 0 0 0 0 0 0 1.1879 0.3033 -0.4949 H 0 0 0 0 0 0 1.8872 1.8443 -0.0738 H 0 0 0 0 0 0 -0.8934 0.8166 0.6778 H 0 0 0 0 0 0 0.4373 1.1637 1.7615 H 0 0 0 0 0 0 -1.4713 4.4394 -0.1723 H 0 0 0 0 0 0 -2.0604 2.8256 -0.5161 H 0 0 0 0 0 0 0.6264 4.0236 -1.3605 H 0 0 0 0 0 0 -0.6771 3.5361 -2.4113 H 0 0 0 0 0 0 -1.9347 4.0621 2.1126 H 0 0 0 0 0 0 -2.2645 2.3549 2.1195 H 0 0 0 0 0 0 -1.5188 1.0261 3.9262 H 0 0 0 0 0 0 -0.2204 0.7375 6.0035 H 0 0 0 0 0 0 1.3773 2.4782 6.7330 H 0 0 0 0 0 0 -0.1448 5.4145 2.2430 H 0 0 0 0 0 0 1.4538 7.0859 3.0266 H 0 0 0 0 0 0 2.7636 6.7109 5.1000 H 0 0 0 0 0 0 2.4587 4.6300 6.4044 H 0 0 0 0 0 0 0.7515 -2.2117 -4.0150 H 0 0 0 0 0 0 -0.7003 -3.7999 -5.1975 H 0 0 0 0 0 0 -3.0439 -3.1846 -5.7601 H 0 0 0 0 0 0 -3.9236 -0.9519 -5.1272 H 0 0 0 0 0 0 -1.9694 1.4170 -3.4078 H 0 0 0 0 0 0 -0.5590 2.8880 0.9731 N 0 3 0 0 0 0 0.2546 3.4583 1.1584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 52 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 52 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 52 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04183221 > 57.0436 > 0.000101902 > 1 > ZINC04183221-3516 $$$$ ZINC04183490 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.3523 6.3148 2.6374 C 0 0 0 0 0 0 3.5227 5.4650 1.6957 C 0 0 0 0 0 0 3.0647 6.0060 0.4770 C 0 0 0 0 0 0 2.2838 5.2231 -0.3947 C 0 0 0 0 0 0 1.9677 3.8911 -0.0562 C 0 0 0 0 0 0 2.4138 3.3533 1.1715 C 0 0 0 0 0 0 3.1936 4.1387 2.0424 C 0 0 0 0 0 0 1.2043 3.1091 -0.9496 N 0 0 0 0 0 0 1.6141 1.9631 -1.5114 C 0 0 0 0 0 0 0.6767 1.5094 -2.3391 N 0 0 0 0 0 0 -0.3182 2.4716 -2.2779 N 0 0 0 0 0 0 0.0029 3.4397 -1.4670 N 0 0 0 0 0 0 2.9428 1.2992 -1.2887 C 0 0 0 0 0 0 3.8016 -0.8027 -2.3089 C 0 0 0 0 0 0 3.8141 -1.6430 -3.5968 C 0 0 0 0 0 0 4.4760 -0.8864 -4.7671 C 0 0 0 0 0 0 3.7861 0.4779 -4.9453 C 0 0 0 0 0 0 3.7815 1.2834 -3.6344 C 0 0 0 0 0 0 4.4745 -1.6976 -6.0802 C 0 0 0 0 0 0 5.1817 -3.0336 -5.9467 C 0 0 0 0 0 0 6.5908 -3.0844 -5.8904 C 0 0 0 0 0 0 7.2492 -4.3220 -5.7557 C 0 0 0 0 0 0 6.5023 -5.5131 -5.6787 C 0 0 0 0 0 0 5.0964 -5.4669 -5.7397 C 0 0 0 0 0 0 4.4365 -4.2302 -5.8747 C 0 0 0 0 0 0 4.0650 7.3649 2.5700 H 0 0 0 0 0 0 4.2172 6.0006 3.6731 H 0 0 0 0 0 0 5.4111 6.2341 2.3903 H 0 0 0 0 0 0 3.3006 7.0279 0.2125 H 0 0 0 0 0 0 1.9239 5.6511 -1.3204 H 0 0 0 0 0 0 2.1428 2.3506 1.4682 H 0 0 0 0 0 0 3.5250 3.7286 2.9868 H 0 0 0 0 0 0 3.7389 2.0284 -1.1294 H 0 0 0 0 0 0 2.8654 0.6635 -0.4055 H 0 0 0 0 0 0 4.8225 -0.6495 -1.9532 H 0 0 0 0 0 0 3.2754 -1.3572 -1.5296 H 0 0 0 0 0 0 2.7962 -1.9292 -3.8685 H 0 0 0 0 0 0 4.3451 -2.5773 -3.4034 H 0 0 0 0 0 0 5.5195 -0.7036 -4.5021 H 0 0 0 0 0 0 2.7621 0.3357 -5.2970 H 0 0 0 0 0 0 4.2933 1.0510 -5.7240 H 0 0 0 0 0 0 3.2467 2.2217 -3.7954 H 0 0 0 0 0 0 4.8039 1.5484 -3.3576 H 0 0 0 0 0 0 3.4527 -1.8652 -6.4249 H 0 0 0 0 0 0 4.9671 -1.1323 -6.8733 H 0 0 0 0 0 0 7.1756 -2.1783 -5.9572 H 0 0 0 0 0 0 8.3287 -4.3610 -5.7191 H 0 0 0 0 0 0 7.0083 -6.4634 -5.5822 H 0 0 0 0 0 0 4.5256 -6.3835 -5.6904 H 0 0 0 0 0 0 3.3574 -4.2109 -5.9270 H 0 0 0 0 0 0 3.1439 0.5098 -2.5341 N 0 3 0 0 0 0 2.1896 0.3253 -2.8371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04183490 > 38.9913 > 8.16552e-05 > 1 > ZINC04183490-3517 $$$$ ZINC04184116 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.4977 8.3331 -4.9519 C 0 0 0 0 0 0 0.1485 7.6887 -5.0847 C 0 0 0 0 0 0 -0.7248 7.8988 -4.1522 N 0 0 0 0 0 0 -1.9546 7.3213 -4.1941 N 0 0 0 0 0 0 -3.0060 8.2610 -3.8112 C 0 0 0 0 0 0 -3.2784 8.2230 -2.2978 C 0 0 0 0 0 0 -2.2775 5.9611 -2.1359 C 0 0 0 0 0 0 -1.9785 5.9612 -3.6451 C 0 0 0 0 0 0 -3.8388 6.7738 -0.3769 C 0 0 0 0 0 0 -4.4204 5.4133 -0.0278 C 0 0 0 0 0 0 -3.6334 4.5221 0.7356 C 0 0 0 0 0 0 -4.1065 3.2351 1.0446 C 0 0 0 0 0 0 -5.3714 2.8251 0.5910 C 0 0 0 0 0 0 -6.1729 3.7043 -0.1630 C 0 0 0 0 0 0 -5.7101 5.0117 -0.4726 C 0 0 0 0 0 0 -6.5546 5.8719 -1.2197 C 0 0 0 0 0 0 -7.8194 5.4337 -1.6566 C 0 0 0 0 0 0 -8.2610 4.1342 -1.3530 C 0 0 0 0 0 0 -7.4399 3.2724 -0.6049 C 0 0 0 0 0 0 -0.1141 6.8709 -6.2868 C 0 0 0 0 0 0 0.6628 5.7220 -6.5444 C 0 0 0 0 0 0 0.4203 4.9364 -7.6888 C 0 0 0 0 0 0 -0.6053 5.2933 -8.5987 C 0 0 0 0 0 0 -1.3720 6.4461 -8.3402 C 0 0 0 0 0 0 -1.1284 7.2330 -7.1985 C 0 0 0 0 0 0 -0.9152 4.5840 -9.7371 O 0 0 0 0 0 0 -0.1035 3.4688 -10.0768 C 0 0 0 0 0 0 2.2894 7.5844 -4.9302 H 0 0 0 0 0 0 1.6886 8.9974 -5.7951 H 0 0 0 0 0 0 1.5760 8.9250 -4.0392 H 0 0 0 0 0 0 -3.9083 7.9997 -4.3661 H 0 0 0 0 0 0 -2.7373 9.2714 -4.1283 H 0 0 0 0 0 0 -4.1657 8.8184 -2.0769 H 0 0 0 0 0 0 -2.4450 8.6909 -1.7697 H 0 0 0 0 0 0 -1.4002 6.3219 -1.5955 H 0 0 0 0 0 0 -2.4456 4.9334 -1.8117 H 0 0 0 0 0 0 -2.7429 5.3968 -4.1816 H 0 0 0 0 0 0 -1.0338 5.4513 -3.8448 H 0 0 0 0 0 0 -4.5809 7.5385 -0.1419 H 0 0 0 0 0 0 -2.9769 6.9967 0.2552 H 0 0 0 0 0 0 -2.6555 4.8114 1.0953 H 0 0 0 0 0 0 -3.5018 2.5572 1.6316 H 0 0 0 0 0 0 -5.7270 1.8328 0.8325 H 0 0 0 0 0 0 -6.2799 6.8853 -1.4620 H 0 0 0 0 0 0 -8.4634 6.0961 -2.2186 H 0 0 0 0 0 0 -9.2345 3.7994 -1.6842 H 0 0 0 0 0 0 -7.7926 2.2780 -0.3686 H 0 0 0 0 0 0 1.4507 5.4337 -5.8637 H 0 0 0 0 0 0 1.0362 4.0643 -7.8483 H 0 0 0 0 0 0 -2.1507 6.7304 -9.0332 H 0 0 0 0 0 0 -1.7227 8.1179 -7.0239 H 0 0 0 0 0 0 -0.4517 3.0441 -11.0183 H 0 0 0 0 0 0 0.9390 3.7601 -10.2130 H 0 0 0 0 0 0 -0.1648 2.6857 -9.3201 H 0 0 0 0 0 0 -3.4466 6.8273 -1.8077 N 0 3 0 0 0 0 -4.2268 6.4353 -2.3166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 55 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 55 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 55 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04184116 > 49.996 > 5.04755e-05 > 1 > ZINC04184116-3518 $$$$ ZINC04185151 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -9.2508 1.0038 -0.4491 C 0 0 0 0 0 0 -8.4104 0.0182 0.3864 C 0 0 0 0 0 0 -8.7318 -1.4087 -0.1088 C 0 0 0 0 0 0 -8.8367 0.1075 1.8650 C 0 0 0 0 0 0 -6.9183 0.3766 0.2581 C 0 0 0 0 0 0 -6.4690 1.6515 0.6716 C 0 0 0 0 0 0 -5.1121 2.0110 0.5677 C 0 0 0 0 0 0 -4.1640 1.1101 0.0488 C 0 0 0 0 0 0 -4.6046 -0.1690 -0.3679 C 0 0 0 0 0 0 -5.9626 -0.5281 -0.2638 C 0 0 0 0 0 0 -2.8581 1.5446 -0.0165 O 0 0 0 0 0 0 -1.8804 0.6508 -0.5387 C 0 0 0 0 0 0 -0.5678 1.3674 -0.5045 C 0 0 0 0 0 0 0.7310 0.9515 -0.4150 C 0 0 0 0 0 0 1.5311 2.1287 -0.4374 C 0 0 0 0 0 0 0.6694 3.1872 -0.5299 C 0 0 0 0 0 0 -0.6121 2.7259 -0.6046 O 0 0 0 0 0 0 0.9405 4.6417 -0.6113 C 0 0 0 0 0 0 2.0265 5.0281 -1.0377 O 0 0 0 0 0 0 -0.0160 5.5241 -0.2249 N 0 0 0 0 0 0 -1.0435 5.2615 0.7962 C 0 0 0 0 0 0 -0.8292 6.1604 2.0311 C 0 0 0 0 0 0 0.3309 7.8231 0.6163 C 0 0 0 0 0 0 0.0644 6.9397 -0.6118 C 0 0 0 0 0 0 -0.4896 8.4637 2.8530 C 0 0 0 0 0 0 -8.9590 0.9759 -1.4997 H 0 0 0 0 0 0 -10.3134 0.7631 -0.3991 H 0 0 0 0 0 0 -9.1413 2.0327 -0.1075 H 0 0 0 0 0 0 -8.1921 -2.1657 0.4617 H 0 0 0 0 0 0 -9.7940 -1.6337 -0.0057 H 0 0 0 0 0 0 -8.4831 -1.5363 -1.1631 H 0 0 0 0 0 0 -8.7158 1.1121 2.2696 H 0 0 0 0 0 0 -9.8850 -0.1639 1.9944 H 0 0 0 0 0 0 -8.2457 -0.5675 2.4852 H 0 0 0 0 0 0 -7.1683 2.3683 1.0745 H 0 0 0 0 0 0 -4.7958 2.9908 0.8904 H 0 0 0 0 0 0 -3.9242 -0.9014 -0.7741 H 0 0 0 0 0 0 -6.2447 -1.5151 -0.5960 H 0 0 0 0 0 0 -2.1199 0.3718 -1.5658 H 0 0 0 0 0 0 -1.8245 -0.2563 0.0650 H 0 0 0 0 0 0 1.0648 -0.0744 -0.3453 H 0 0 0 0 0 0 2.6090 2.2003 -0.3951 H 0 0 0 0 0 0 -2.0269 5.4308 0.3545 H 0 0 0 0 0 0 -1.0513 4.2307 1.1498 H 0 0 0 0 0 0 0.0700 5.8355 2.5593 H 0 0 0 0 0 0 -1.6609 6.0294 2.7260 H 0 0 0 0 0 0 1.3261 7.6082 1.0122 H 0 0 0 0 0 0 0.3327 8.8730 0.3175 H 0 0 0 0 0 0 0.8278 7.1251 -1.3715 H 0 0 0 0 0 0 -0.8775 7.2203 -1.0858 H 0 0 0 0 0 0 -0.4738 9.5169 2.5675 H 0 0 0 0 0 0 -1.2964 8.3331 3.5763 H 0 0 0 0 0 0 0.4530 8.2370 3.3549 H 0 0 0 0 0 0 -0.6922 7.5955 1.6687 N 0 3 0 0 0 0 -1.5772 7.8690 1.2621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 54 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04185151 > 64.9172 > 0.000103737 > 1 > ZINC04185151-3519 $$$$ ZINC04186158 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.9180 0.7082 -0.3958 C 0 0 0 0 0 0 0.4039 0.7654 -0.1642 C 0 0 0 0 0 0 -0.1585 -0.5775 0.2847 C 0 0 0 0 0 0 -0.4896 -1.5368 -0.6961 C 0 0 0 0 0 0 -0.9961 -2.7966 -0.3227 C 0 0 0 0 0 0 -1.1736 -3.1104 1.0378 C 0 0 0 0 0 0 -0.8470 -2.1616 2.0246 C 0 0 0 0 0 0 -0.3426 -0.8984 1.6540 C 0 0 0 0 0 0 -0.0566 0.0364 2.6719 N 0 0 0 0 0 0 1.2068 0.1842 3.2287 C 0 0 0 0 0 0 1.1498 1.1482 4.1952 C 0 0 0 0 0 0 -0.1960 1.5982 4.2341 C 0 0 0 0 0 0 -0.9408 0.9238 3.3011 C 0 0 0 0 0 0 -2.3890 1.0317 2.9695 C 0 0 0 0 0 0 -3.2031 1.4475 3.7898 O 0 0 0 0 0 0 -2.7874 0.7156 1.7296 N 0 0 0 0 0 0 -4.1541 0.8910 1.2537 C 0 0 0 0 0 0 -5.1277 -0.1143 1.9158 C 0 0 0 0 0 0 -7.3910 -1.0694 1.7320 C 0 0 0 0 0 0 -7.1208 1.3008 2.3017 C 0 0 0 0 0 0 -0.6809 2.6385 5.1315 C 0 0 0 0 0 0 -1.0662 3.4657 5.8416 N 0 0 0 0 0 0 2.2989 1.6752 -0.7254 H 0 0 0 0 0 0 2.4495 0.4392 0.5171 H 0 0 0 0 0 0 2.1755 -0.0266 -1.1593 H 0 0 0 0 0 0 -0.0904 1.0659 -1.0889 H 0 0 0 0 0 0 0.1729 1.5466 0.5606 H 0 0 0 0 0 0 -0.3368 -1.3162 -1.7437 H 0 0 0 0 0 0 -1.2287 -3.5311 -1.0816 H 0 0 0 0 0 0 -1.5430 -4.0850 1.3246 H 0 0 0 0 0 0 -0.9727 -2.4062 3.0702 H 0 0 0 0 0 0 2.0363 -0.4188 2.8835 H 0 0 0 0 0 0 1.9758 1.4879 4.8050 H 0 0 0 0 0 0 -2.0747 0.3905 1.0879 H 0 0 0 0 0 0 -4.4445 1.9244 1.4506 H 0 0 0 0 0 0 -4.1569 0.7695 0.1697 H 0 0 0 0 0 0 -4.8425 -1.1160 1.5880 H 0 0 0 0 0 0 -5.0310 -0.1212 3.0030 H 0 0 0 0 0 0 -7.4063 -1.4021 2.7719 H 0 0 0 0 0 0 -8.4208 -0.8766 1.4260 H 0 0 0 0 0 0 -7.0208 -1.8935 1.1198 H 0 0 0 0 0 0 -6.5692 2.2207 2.1063 H 0 0 0 0 0 0 -8.1552 1.4809 2.0041 H 0 0 0 0 0 0 -7.1095 1.1312 3.3803 H 0 0 0 0 0 0 -6.5501 0.1416 1.5672 N 0 3 0 0 0 0 -6.5768 0.3713 0.5827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 45 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 45 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 3 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04186158 > 25.2308 > 8.19207e-05 > 1 > ZINC04186158-3520 $$$$ ZINC04187246 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -9.6484 -3.2318 -0.9079 C 0 0 0 0 0 0 -8.9374 -2.6569 -1.9779 C 0 0 0 0 0 0 -7.6214 -3.0736 -2.2550 C 0 0 0 0 0 0 -7.0102 -4.0661 -1.4571 C 0 0 0 0 0 0 -7.7307 -4.6478 -0.3906 C 0 0 0 0 0 0 -9.0468 -4.2286 -0.1170 C 0 0 0 0 0 0 -5.5852 -4.5023 -1.7364 C 0 0 0 0 0 0 -3.3203 -4.5836 -0.7560 C 0 0 0 0 0 0 -2.3741 -4.0230 0.3234 C 0 0 0 0 0 0 -2.2620 -2.5314 0.1924 C 0 0 0 0 0 0 -1.0917 -2.0097 0.0983 N 0 0 0 0 0 0 -0.9208 -0.6644 0.0250 N 0 0 0 0 0 0 0.2617 -0.0795 -0.2219 C 0 0 0 0 0 0 1.2987 -0.7074 -0.4254 O 0 0 0 0 0 0 0.2542 1.4206 -0.1680 C 0 0 0 0 0 0 -0.8470 2.1672 -0.6525 C 0 0 0 0 0 0 -0.8289 3.5755 -0.6020 C 0 0 0 0 0 0 0.2908 4.2479 -0.0768 C 0 0 0 0 0 0 1.3972 3.5133 0.3894 C 0 0 0 0 0 0 1.3805 2.1058 0.3382 C 0 0 0 0 0 0 -3.5743 -1.7844 0.1486 C 0 0 0 0 0 0 -4.5030 -2.4130 -0.9153 C 0 0 0 0 0 0 -10.6621 -2.9158 -0.7009 H 0 0 0 0 0 0 -9.4103 -1.9008 -2.5903 H 0 0 0 0 0 0 -7.0979 -2.6255 -3.0884 H 0 0 0 0 0 0 -7.2965 -5.4258 0.2218 H 0 0 0 0 0 0 -9.6047 -4.6761 0.6946 H 0 0 0 0 0 0 -5.3000 -4.2499 -2.7599 H 0 0 0 0 0 0 -5.5518 -5.5915 -1.6674 H 0 0 0 0 0 0 -2.8531 -4.4842 -1.7386 H 0 0 0 0 0 0 -3.4574 -5.6531 -0.5865 H 0 0 0 0 0 0 -1.3916 -4.4943 0.2422 H 0 0 0 0 0 0 -2.7456 -4.2712 1.3187 H 0 0 0 0 0 0 -1.7081 -0.0746 0.2378 H 0 0 0 0 0 0 -1.7045 1.6740 -1.0839 H 0 0 0 0 0 0 -1.6678 4.1456 -0.9752 H 0 0 0 0 0 0 0.3081 5.3282 -0.0419 H 0 0 0 0 0 0 2.2628 4.0290 0.7811 H 0 0 0 0 0 0 2.2382 1.5478 0.6894 H 0 0 0 0 0 0 -4.0468 -1.8379 1.1307 H 0 0 0 0 0 0 -3.4493 -0.7229 -0.0653 H 0 0 0 0 0 0 -4.1183 -2.1891 -1.9128 H 0 0 0 0 0 0 -5.4791 -1.9305 -0.8474 H 0 0 0 0 0 0 -4.6420 -3.8937 -0.7631 N 0 3 1 0 0 0 -5.0655 -4.0542 0.1411 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04187246 > 42.6738 > 0.000113835 > 1 > 44_S_7_22_8_45 > 44_S_7_22_8_45 > ZINC04187246-3521 $$$$ ZINC04187885 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.0267 -0.6861 -8.0693 C 0 0 0 0 0 0 5.6576 -0.4650 -6.6015 C 0 0 0 0 0 0 5.5276 0.9317 -6.3795 O 0 0 0 0 0 0 5.1785 1.3688 -5.1213 C 0 0 0 0 0 0 5.0239 2.7567 -4.9509 C 0 0 0 0 0 0 4.6673 3.2961 -3.7005 C 0 0 0 0 0 0 4.4604 2.4557 -2.5831 C 0 0 0 0 0 0 4.6140 1.0586 -2.7540 C 0 0 0 0 0 0 4.9685 0.5206 -4.0076 C 0 0 0 0 0 0 4.0840 3.0787 -1.2788 C 0 0 0 0 0 0 3.8971 4.2886 -1.1474 O 0 0 0 0 0 0 3.9567 2.1848 -0.0231 C 0 0 1 0 0 0 4.7996 1.4946 -0.0506 H 0 0 0 0 0 0 4.0626 3.0250 1.2753 C 0 0 0 0 0 0 4.9864 1.2754 2.8170 C 0 0 0 0 0 0 4.8626 1.0094 4.3144 C 0 0 0 0 0 0 4.3967 2.3543 4.8664 C 0 0 0 0 0 0 3.5801 2.9845 3.7289 C 0 0 0 0 0 0 2.6642 1.3709 -0.0062 C 0 0 0 0 0 0 1.4041 2.0070 -0.0994 C 0 0 0 0 0 0 0.2204 1.2487 -0.0316 C 0 0 0 0 0 0 0.2853 -0.1472 0.1328 C 0 0 0 0 0 0 1.5351 -0.7870 0.2255 C 0 0 0 0 0 0 2.7210 -0.0318 0.1579 C 0 0 0 0 0 0 5.2574 -0.2855 -8.7298 H 0 0 0 0 0 0 6.9673 -0.1922 -8.3142 H 0 0 0 0 0 0 6.1381 -1.7477 -8.2900 H 0 0 0 0 0 0 6.4364 -0.8818 -5.9612 H 0 0 0 0 0 0 4.7194 -0.9756 -6.3788 H 0 0 0 0 0 0 5.1787 3.4141 -5.7949 H 0 0 0 0 0 0 4.5539 4.3681 -3.6115 H 0 0 0 0 0 0 4.4570 0.3664 -1.9437 H 0 0 0 0 0 0 5.0709 -0.5506 -4.0940 H 0 0 0 0 0 0 5.0123 3.5625 1.3146 H 0 0 0 0 0 0 3.2812 3.7886 1.2699 H 0 0 0 0 0 0 4.9376 0.3576 2.2293 H 0 0 0 0 0 0 5.9470 1.7531 2.6126 H 0 0 0 0 0 0 5.7965 0.6674 4.7645 H 0 0 0 0 0 0 4.1061 0.2448 4.5019 H 0 0 0 0 0 0 5.2631 2.9800 5.0901 H 0 0 0 0 0 0 3.8247 2.2525 5.7906 H 0 0 0 0 0 0 3.8360 4.0408 3.6217 H 0 0 0 0 0 0 2.5100 2.9292 3.9368 H 0 0 0 0 0 0 1.3260 3.0779 -0.2368 H 0 0 0 0 0 0 -0.7422 1.7348 -0.1177 H 0 0 0 0 0 0 -0.6256 -0.7293 0.1731 H 0 0 0 0 0 0 1.5781 -1.8623 0.3361 H 0 0 0 0 0 0 3.6677 -0.5505 0.2192 H 0 0 0 0 0 0 3.8777 2.2041 2.5009 N 0 3 0 0 0 0 3.0566 1.6322 2.3336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04187885 > 12_R_10_14_19_13 > 75.7277 > 7.03038e-05 > 1 > 12_R_10_14_19_13 > 12_R_10_14_19_13 > ZINC04187885-3522 $$$$ ZINC04188429 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.5814 5.0276 -2.5115 C 0 0 0 0 0 0 0.5542 3.5492 -2.0981 C 0 0 0 0 0 0 -0.8593 3.0970 -1.7001 C 0 0 0 0 0 0 -0.8786 1.6264 -1.2448 C 0 0 0 0 0 0 1.4604 1.7915 -0.5044 C 0 0 0 0 0 0 1.5216 3.2663 -0.9387 C 0 0 0 0 0 0 0.0250 0.0282 0.4962 C 0 0 1 0 0 0 0.5903 -0.6278 -0.1681 H 0 0 0 0 0 0 0.7845 0.0225 1.8220 C 0 0 0 0 0 0 0.6035 1.0441 2.7829 C 0 0 0 0 0 0 1.3605 0.9938 3.9686 C 0 0 0 0 0 0 2.2616 0.0302 4.2155 N 0 0 0 0 0 0 2.4396 -0.9438 3.3066 C 0 0 0 0 0 0 1.7319 -0.9831 2.0927 C 0 0 0 0 0 0 -1.3848 -0.5757 0.6044 C 0 0 0 0 0 0 -2.2022 -0.3864 1.7454 C 0 0 0 0 0 0 -3.4811 -0.9740 1.8182 C 0 0 0 0 0 0 -3.9599 -1.7570 0.7492 C 0 0 0 0 0 0 -5.2316 -2.3593 0.7999 C 0 0 0 0 0 0 -5.6520 -3.1226 -0.3038 C 0 0 0 0 0 0 -4.7946 -3.2564 -1.4096 C 0 0 0 0 0 0 -3.5763 -2.6810 -1.4674 N 0 0 0 0 0 0 -3.1678 -1.9556 -0.4052 C 0 0 0 0 0 0 -1.8931 -1.3520 -0.4637 C 0 0 0 0 0 0 -1.1760 -1.5432 -1.6109 O 0 0 0 0 0 0 0.2744 5.6841 -1.6962 H 0 0 0 0 0 0 1.5818 5.3340 -2.8210 H 0 0 0 0 0 0 -0.0862 5.2156 -3.3539 H 0 0 0 0 0 0 0.8719 2.9624 -2.9629 H 0 0 0 0 0 0 -1.5380 3.2233 -2.5462 H 0 0 0 0 0 0 -1.2480 3.7382 -0.9067 H 0 0 0 0 0 0 -0.6277 0.9770 -2.0855 H 0 0 0 0 0 0 -1.9026 1.3894 -0.9551 H 0 0 0 0 0 0 2.1582 1.6510 0.3224 H 0 0 0 0 0 0 1.8147 1.1520 -1.3158 H 0 0 0 0 0 0 2.5412 3.5147 -1.2407 H 0 0 0 0 0 0 1.2937 3.9156 -0.0913 H 0 0 0 0 0 0 -0.1066 1.8488 2.6650 H 0 0 0 0 0 0 1.2429 1.7507 4.7301 H 0 0 0 0 0 0 3.1684 -1.7040 3.5468 H 0 0 0 0 0 0 1.9195 -1.7941 1.4018 H 0 0 0 0 0 0 -1.8644 0.1844 2.5991 H 0 0 0 0 0 0 -4.0901 -0.8343 2.7020 H 0 0 0 0 0 0 -5.8745 -2.2435 1.6610 H 0 0 0 0 0 0 -6.6207 -3.6055 -0.3069 H 0 0 0 0 0 0 -5.0955 -3.8378 -2.2698 H 0 0 0 0 0 0 -1.7168 -2.1398 -2.1367 H 0 0 0 0 0 0 0.0748 1.3897 -0.1209 N 0 3 0 0 0 0 -0.2083 2.0022 0.6277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 48 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 7 48 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04188429 > 7_S_48_15_9_8 > -20.1615 > 0.000106044 > 1 > 7_S_48_15_9_8 > 7_S_48_15_9_8 > ZINC04188429-3523 $$$$ ZINC04188485 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -2.2991 -3.8164 -1.0585 C 0 0 0 0 0 0 -1.3048 -4.8295 -1.6747 C 0 0 0 0 0 0 -0.0735 -5.0752 -0.7377 C 0 0 0 0 0 0 1.2484 -4.3591 -1.1275 C 0 0 1 0 0 0 2.0655 -4.7213 -0.5011 H 0 0 0 0 0 0 1.5304 -4.6111 -2.6044 C 0 0 0 0 0 0 0.4902 -3.6801 -3.2326 C 0 0 1 0 0 0 -0.8909 -4.3749 -3.1109 C 0 0 0 0 0 0 0.5866 -2.4182 -2.3426 C 0 0 0 0 0 0 0.6931 -2.2663 0.1916 C 0 0 0 0 0 0 0.9191 -0.7604 0.1696 C 0 0 0 0 0 0 2.2349 -0.2578 0.0460 C 0 0 0 0 0 0 2.4680 1.1316 0.0608 C 0 0 0 0 0 0 1.3859 2.0234 0.1852 C 0 0 0 0 0 0 0.0730 1.5239 0.2824 C 0 0 0 0 0 0 -0.1689 0.1394 0.2686 C 0 0 0 0 0 0 -1.4551 -0.3436 0.3400 O 0 0 0 0 0 0 -2.5744 0.4511 0.4291 C 0 0 0 0 0 0 -3.6802 -0.0814 0.4827 O 0 0 0 0 0 0 -2.3580 1.9373 0.4425 C 0 0 0 0 0 0 -1.0873 2.3966 0.3927 C 0 0 0 0 0 0 -3.4697 2.9075 0.6276 C 0 0 0 0 0 0 -4.7098 2.7451 -0.0257 C 0 0 0 0 0 0 -5.7113 3.7132 0.1592 C 0 0 0 0 0 0 -5.4336 4.8211 0.9748 C 0 0 0 0 0 0 -4.1661 4.9157 1.5699 C 0 0 0 0 0 0 -3.2022 3.9903 1.3942 N 0 0 0 0 0 0 3.2768 -1.1272 -0.1234 O 0 0 0 0 0 0 0.8003 -3.3710 -4.7079 C 0 0 0 0 0 0 -2.0874 -6.1557 -1.7920 C 0 0 0 0 0 0 -3.2303 -3.7887 -1.6275 H 0 0 0 0 0 0 -2.5728 -4.0892 -0.0380 H 0 0 0 0 0 0 -1.9417 -2.7926 -1.0375 H 0 0 0 0 0 0 0.1596 -6.1419 -0.7485 H 0 0 0 0 0 0 -0.3347 -4.8830 0.3037 H 0 0 0 0 0 0 2.5471 -4.3098 -2.8655 H 0 0 0 0 0 0 1.4122 -5.6570 -2.8957 H 0 0 0 0 0 0 -1.6686 -3.7402 -3.5409 H 0 0 0 0 0 0 -0.8693 -5.2486 -3.7661 H 0 0 0 0 0 0 -0.3738 -1.9177 -2.2265 H 0 0 0 0 0 0 1.2671 -1.6806 -2.7714 H 0 0 0 0 0 0 1.2679 -2.6735 1.0248 H 0 0 0 0 0 0 -0.3421 -2.5200 0.4008 H 0 0 0 0 0 0 3.4683 1.5324 -0.0297 H 0 0 0 0 0 0 1.5657 3.0898 0.1971 H 0 0 0 0 0 0 -0.8996 3.4601 0.4447 H 0 0 0 0 0 0 -4.9061 1.8880 -0.6533 H 0 0 0 0 0 0 -6.6745 3.6088 -0.3188 H 0 0 0 0 0 0 -6.1765 5.5874 1.1422 H 0 0 0 0 0 0 -3.9164 5.7576 2.1987 H 0 0 0 0 0 0 4.1249 -0.7059 -0.0190 H 0 0 0 0 0 0 0.7881 -4.2774 -5.3154 H 0 0 0 0 0 0 0.0653 -2.6861 -5.1338 H 0 0 0 0 0 0 1.7832 -2.9143 -4.8319 H 0 0 0 0 0 0 -1.4803 -6.9528 -2.2243 H 0 0 0 0 0 0 -2.4340 -6.5070 -0.8186 H 0 0 0 0 0 0 -2.9685 -6.0493 -2.4273 H 0 0 0 0 0 0 1.1764 -2.8833 -1.0642 N 0 3 1 0 0 0 2.1395 -2.5619 -1.0952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 58 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 29 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 58 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 58 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04188485 > 4_S_58_6_3_5 > 7_R_9_6_8_29 > 58_S_4_10_9_59 > 44.7855 > 0.0001259 > 1 > 4_S_58_6_3_5 > 7_R_9_6_8_29 > 58_S_4_10_9_59 > 4_S_58_6_3_5 > 7_R_9_6_8_29 > 58_S_4_10_9_59 > ZINC04188485-3524 $$$$ ZINC04188486 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 1.6636 7.8221 -0.4656 C 0 0 0 0 0 0 2.9544 7.7543 -1.3162 C 0 0 0 0 0 0 3.9608 6.6918 -0.7569 C 0 0 0 0 0 0 4.0332 5.3385 -1.5154 C 0 0 2 0 0 0 4.8670 4.7447 -1.1363 H 0 0 0 0 0 0 4.1847 5.6149 -3.0070 C 0 0 0 0 0 0 2.7592 6.0655 -3.3361 C 0 0 2 0 0 0 2.5988 7.5187 -2.8191 C 0 0 0 0 0 0 1.8954 5.0643 -2.5330 C 0 0 0 0 0 0 2.1892 4.2798 -0.1341 C 0 0 0 0 0 0 1.0640 3.2607 -0.2515 C 0 0 0 0 0 0 1.3519 1.9622 -0.7309 C 0 0 0 0 0 0 0.3293 0.9975 -0.8243 C 0 0 0 0 0 0 -0.9877 1.3332 -0.4577 C 0 0 0 0 0 0 -1.2802 2.6349 -0.0073 C 0 0 0 0 0 0 -0.2645 3.6009 0.0977 C 0 0 0 0 0 0 -0.5587 4.8793 0.5125 O 0 0 0 0 0 0 -1.8237 5.3143 0.8319 C 0 0 0 0 0 0 -1.9911 6.4931 1.1345 O 0 0 0 0 0 0 -2.9280 4.2985 0.7799 C 0 0 0 0 0 0 -2.6277 3.0508 0.3550 C 0 0 0 0 0 0 -4.3463 4.6465 1.0537 C 0 0 0 0 0 0 -4.7057 5.4811 2.1328 C 0 0 0 0 0 0 -6.0654 5.7469 2.3668 C 0 0 0 0 0 0 -7.0205 5.1557 1.5251 C 0 0 0 0 0 0 -6.5767 4.3223 0.4867 C 0 0 0 0 0 0 -5.2737 4.0640 0.2583 N 0 0 0 0 0 0 2.6211 1.6605 -1.1403 O 0 0 0 0 0 0 2.4620 6.0035 -4.8448 C 0 0 0 0 0 0 3.6085 9.1471 -1.1846 C 0 0 0 0 0 0 1.8853 7.9459 0.5957 H 0 0 0 0 0 0 1.0524 8.6801 -0.7520 H 0 0 0 0 0 0 1.0149 6.9587 -0.5649 H 0 0 0 0 0 0 3.8075 6.5380 0.3119 H 0 0 0 0 0 0 4.9680 7.1100 -0.8117 H 0 0 0 0 0 0 4.9432 6.3674 -3.2334 H 0 0 0 0 0 0 4.4520 4.7050 -3.5485 H 0 0 0 0 0 0 1.5892 7.8802 -3.0256 H 0 0 0 0 0 0 3.2388 8.1519 -3.4377 H 0 0 0 0 0 0 1.5939 4.2157 -3.1495 H 0 0 0 0 0 0 0.9757 5.5147 -2.1618 H 0 0 0 0 0 0 1.8641 5.1898 0.3622 H 0 0 0 0 0 0 2.9569 3.8523 0.5127 H 0 0 0 0 0 0 0.5330 -0.0008 -1.1872 H 0 0 0 0 0 0 -1.7735 0.5942 -0.5367 H 0 0 0 0 0 0 -3.4120 2.3116 0.2681 H 0 0 0 0 0 0 -3.9562 5.9240 2.7728 H 0 0 0 0 0 0 -6.3698 6.3903 3.1795 H 0 0 0 0 0 0 -8.0759 5.3342 1.6722 H 0 0 0 0 0 0 -7.2849 3.8470 -0.1759 H 0 0 0 0 0 0 2.7487 0.7269 -1.2804 H 0 0 0 0 0 0 3.1178 6.6701 -5.4074 H 0 0 0 0 0 0 2.6019 4.9996 -5.2480 H 0 0 0 0 0 0 1.4349 6.3023 -5.0604 H 0 0 0 0 0 0 4.5361 9.2195 -1.7548 H 0 0 0 0 0 0 2.9504 9.9376 -1.5497 H 0 0 0 0 0 0 3.8491 9.3834 -0.1467 H 0 0 0 0 0 0 2.7835 4.5494 -1.4629 N 0 3 2 0 0 0 3.0390 3.6157 -1.7697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 58 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 29 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 58 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 58 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04188486 > 4_R_58_6_3_5 > 7_S_9_6_8_29 > 58_R_4_10_9_59 > 44.381 > 0.000106568 > 1 > 4_R_58_6_3_5 > 7_S_9_6_8_29 > 58_R_4_10_9_59 > 4_R_58_6_3_5 > 7_S_9_6_8_29 > 58_R_4_10_9_59 > ZINC04188486-3525 $$$$ ZINC04190114 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.1579 2.3169 -6.0918 C 0 0 0 0 0 0 -2.8859 2.8494 -4.8549 C 0 0 0 0 0 0 -2.3574 2.2234 -3.6963 O 0 0 0 0 0 0 -2.8512 2.5483 -2.4970 C 0 0 0 0 0 0 -3.7338 3.3754 -2.2809 O 0 0 0 0 0 0 -2.1703 1.7812 -1.3558 C 0 0 0 0 0 0 -2.8917 1.9798 -0.0082 C 0 0 0 0 0 0 -2.1673 1.2440 1.1284 C 0 0 0 0 0 0 -0.0101 1.4817 -0.0371 C 0 0 0 0 0 0 -0.6972 2.2031 -1.2100 C 0 0 0 0 0 0 -0.0673 1.1300 2.4573 C 0 0 1 0 0 0 -0.2201 0.0506 2.4000 H 0 0 0 0 0 0 1.4498 1.3243 2.4855 C 0 0 0 0 0 0 2.3174 0.2413 2.2238 C 0 0 0 0 0 0 3.7045 0.4578 2.2365 C 0 0 0 0 0 0 4.1866 1.7461 2.5222 C 0 0 0 0 0 0 3.3665 2.7823 2.7783 N 0 0 0 0 0 0 2.0407 2.5700 2.7899 C 0 0 0 0 0 0 -0.7226 1.6223 3.7234 C 0 0 0 0 0 0 -1.0242 0.8444 4.8177 C 0 0 0 0 0 0 -1.6588 1.6303 5.7624 N 0 0 0 0 0 0 -1.9692 1.2916 6.6644 H 0 0 0 0 0 0 -1.7788 2.9307 5.3288 C 0 0 0 0 0 0 -1.1775 2.9615 4.0356 C 0 0 0 0 0 0 -1.1641 4.2135 3.3659 C 0 0 0 0 0 0 -1.7310 5.3619 3.9537 C 0 0 0 0 0 0 -2.3239 5.2932 5.2274 C 0 0 0 0 0 0 -2.3457 4.0704 5.9199 C 0 0 0 0 0 0 -0.7652 -0.6072 5.0687 C 0 0 0 0 0 0 -1.0894 2.5271 -6.0419 H 0 0 0 0 0 0 -2.2863 1.2388 -6.1909 H 0 0 0 0 0 0 -2.5461 2.7820 -6.9982 H 0 0 0 0 0 0 -3.9554 2.6466 -4.9317 H 0 0 0 0 0 0 -2.7623 3.9311 -4.7828 H 0 0 0 0 0 0 -2.2117 0.7242 -1.6227 H 0 0 0 0 0 0 -3.9194 1.6178 -0.0832 H 0 0 0 0 0 0 -2.9680 3.0431 0.2305 H 0 0 0 0 0 0 -2.7130 1.4284 2.0552 H 0 0 0 0 0 0 -2.2058 0.1663 0.9590 H 0 0 0 0 0 0 0.0697 0.4135 -0.2475 H 0 0 0 0 0 0 1.0092 1.8642 0.0292 H 0 0 0 0 0 0 -0.1549 1.9882 -2.1334 H 0 0 0 0 0 0 -0.6322 3.2845 -1.0720 H 0 0 0 0 0 0 1.9330 -0.7450 2.0067 H 0 0 0 0 0 0 4.3993 -0.3472 2.0399 H 0 0 0 0 0 0 5.2473 1.9497 2.5382 H 0 0 0 0 0 0 1.4370 3.4367 3.0066 H 0 0 0 0 0 0 -0.7002 4.3375 2.4022 H 0 0 0 0 0 0 -1.7048 6.3120 3.4353 H 0 0 0 0 0 0 -2.7529 6.1797 5.6766 H 0 0 0 0 0 0 -2.7936 4.0175 6.9019 H 0 0 0 0 0 0 0.2693 -0.8662 4.8400 H 0 0 0 0 0 0 -0.9397 -0.8685 6.1135 H 0 0 0 0 0 0 -1.4168 -1.2345 4.4596 H 0 0 0 0 0 0 -0.7465 1.6867 1.2455 N 0 3 0 0 0 0 -0.7842 2.6832 1.3993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 55 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 11 55 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 47 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04190114 > 11_S_55_19_13_12 > 2.952 > 5.94159e-05 > 1 > 11_S_55_19_13_12 > 11_S_55_19_13_12 > ZINC04190114-3526 $$$$ ZINC04190387 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -7.6123 7.0767 -7.0172 C 0 0 0 0 0 0 -6.4699 6.3199 -7.3405 C 0 0 0 0 0 0 -6.2039 5.1173 -6.6574 C 0 0 0 0 0 0 -7.0800 4.6684 -5.6457 C 0 0 0 0 0 0 -8.2266 5.4273 -5.3281 C 0 0 0 0 0 0 -8.4911 6.6295 -6.0122 C 0 0 0 0 0 0 -6.7913 3.3799 -4.8982 C 0 0 0 0 0 0 -6.2737 3.6217 -3.4642 C 0 0 0 0 0 0 -6.0118 2.2976 -2.7266 C 0 0 0 0 0 0 -5.4908 2.5421 -1.2993 C 0 0 0 0 0 0 -4.4853 4.6830 -1.9888 C 0 0 0 0 0 0 -4.9955 4.4826 -3.4257 C 0 0 0 0 0 0 -3.6751 3.5234 0.0562 C 0 0 0 0 0 0 -2.3115 4.0324 0.1455 N 0 0 0 0 0 0 -1.1546 3.2618 -0.0682 C 0 0 0 0 0 0 -1.0490 1.8816 -0.3360 C 0 0 0 0 0 0 0.2430 1.3447 -0.5283 C 0 0 0 0 0 0 1.3882 2.1729 -0.4550 C 0 0 0 0 0 0 1.2618 3.5527 -0.1823 C 0 0 0 0 0 0 -0.0281 4.0777 0.0138 C 0 0 0 0 0 0 -0.4543 5.4914 0.3120 C 0 0 0 0 0 0 -1.9963 5.3245 0.3442 C 0 0 0 0 0 0 -2.8074 6.2465 0.4387 O 0 0 0 0 0 0 -0.0714 6.3478 -0.7104 O 0 0 0 0 0 0 0.6012 7.4127 -0.0661 C 0 0 0 0 0 0 1.0857 6.7811 1.2365 C 0 0 0 0 0 0 0.0156 5.9149 1.5452 O 0 0 0 0 0 0 -7.8187 7.9968 -7.5457 H 0 0 0 0 0 0 -5.8013 6.6612 -8.1181 H 0 0 0 0 0 0 -5.3263 4.5447 -6.9204 H 0 0 0 0 0 0 -8.9126 5.0916 -4.5639 H 0 0 0 0 0 0 -9.3719 7.2078 -5.7718 H 0 0 0 0 0 0 -6.0737 2.7883 -5.4691 H 0 0 0 0 0 0 -7.7100 2.7911 -4.8731 H 0 0 0 0 0 0 -7.0562 4.1597 -2.9248 H 0 0 0 0 0 0 -5.2976 1.6922 -3.2879 H 0 0 0 0 0 0 -6.9325 1.7122 -2.6827 H 0 0 0 0 0 0 -5.2878 1.5796 -0.8260 H 0 0 0 0 0 0 -6.2640 3.0282 -0.7002 H 0 0 0 0 0 0 -5.1961 5.2856 -1.4192 H 0 0 0 0 0 0 -3.5589 5.2569 -2.0329 H 0 0 0 0 0 0 -4.2186 4.0254 -4.0410 H 0 0 0 0 0 0 -5.1880 5.4621 -3.8684 H 0 0 0 0 0 0 -3.6778 2.5518 0.5524 H 0 0 0 0 0 0 -4.3379 4.1451 0.6635 H 0 0 0 0 0 0 -1.9075 1.2290 -0.3865 H 0 0 0 0 0 0 0.3661 0.2893 -0.7297 H 0 0 0 0 0 0 2.3705 1.7456 -0.6046 H 0 0 0 0 0 0 2.1343 4.1875 -0.1267 H 0 0 0 0 0 0 -0.1117 8.2127 0.1399 H 0 0 0 0 0 0 1.4115 7.8171 -0.6733 H 0 0 0 0 0 0 1.2635 7.5126 2.0253 H 0 0 0 0 0 0 2.0011 6.2091 1.0805 H 0 0 0 0 0 0 -4.2602 3.3787 -1.3043 N 0 3 0 0 0 0 -3.5734 2.8820 -1.8556 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 54 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 54 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04190387 > 83.6118 > 7.15172e-05 > 1 > ZINC04190387-3527 $$$$ ZINC04192362 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.8953 4.4385 0.3363 C 0 0 0 0 0 0 4.4286 4.7348 0.3033 C 0 0 0 0 0 0 3.6811 5.8997 0.3007 C 0 0 0 0 0 0 2.3214 5.4049 0.3090 C 0 0 0 0 0 0 1.0385 6.0455 0.3066 C 0 0 0 0 0 0 -0.1475 5.2519 0.3499 C 0 0 0 0 0 0 -0.0758 3.8375 0.3454 C 0 0 0 0 0 0 -1.2464 3.0454 0.3636 C 0 0 0 0 0 0 -1.1541 1.6392 0.3592 C 0 0 0 0 0 0 0.1069 1.0130 0.3374 C 0 0 0 0 0 0 1.2784 1.7933 0.3201 C 0 0 0 0 0 0 1.1841 3.1996 0.3238 C 0 0 0 0 0 0 2.3355 3.9973 0.3100 C 0 0 0 0 0 0 3.6527 3.5958 0.2955 O 0 0 0 0 0 0 -1.4006 5.8294 0.3547 O 0 0 0 0 0 0 -1.5015 7.1239 0.8452 C 0 0 0 0 0 0 0.8820 7.5575 0.2451 C 0 0 0 0 0 0 -0.6898 9.4457 0.1048 C 0 0 0 0 0 0 -1.9583 9.9533 -0.6109 C 0 0 0 0 0 0 -2.1044 11.4887 -0.6039 C 0 0 0 0 0 0 -3.2455 11.9275 -1.5344 C 0 0 0 0 0 0 -2.3271 12.0537 0.8096 C 0 0 0 0 0 0 4.2179 7.2907 0.3534 C 0 0 0 0 0 0 3.5587 8.2485 0.7513 O 0 0 0 0 0 0 5.6378 7.5346 -0.1405 C 0 0 0 0 0 0 6.0755 3.3711 0.4717 H 0 0 0 0 0 0 6.3793 4.7334 -0.5946 H 0 0 0 0 0 0 6.3841 4.9554 1.1621 H 0 0 0 0 0 0 -2.2245 3.5033 0.3814 H 0 0 0 0 0 0 -2.0523 1.0378 0.3734 H 0 0 0 0 0 0 0.1759 -0.0659 0.3350 H 0 0 0 0 0 0 2.2462 1.3117 0.3049 H 0 0 0 0 0 0 -2.5335 7.4527 0.7197 H 0 0 0 0 0 0 -1.2400 7.1615 1.9055 H 0 0 0 0 0 0 1.5174 7.9597 -0.5438 H 0 0 0 0 0 0 1.1835 7.9711 1.2084 H 0 0 0 0 0 0 -0.7068 9.7048 1.1645 H 0 0 0 0 0 0 0.1740 9.9577 -0.3245 H 0 0 0 0 0 0 -1.9361 9.6152 -1.6486 H 0 0 0 0 0 0 -2.8551 9.5153 -0.1711 H 0 0 0 0 0 0 -1.1863 11.9283 -0.9988 H 0 0 0 0 0 0 -4.2088 11.5352 -1.2050 H 0 0 0 0 0 0 -3.3313 13.0149 -1.5677 H 0 0 0 0 0 0 -3.0825 11.5897 -2.5587 H 0 0 0 0 0 0 -3.2182 11.6320 1.2767 H 0 0 0 0 0 0 -1.4801 11.8679 1.4694 H 0 0 0 0 0 0 -2.4634 13.1362 0.7774 H 0 0 0 0 0 0 5.8288 6.9787 -1.0579 H 0 0 0 0 0 0 5.7866 8.5942 -0.3485 H 0 0 0 0 0 0 6.3615 7.2346 0.6165 H 0 0 0 0 0 0 -0.5040 7.9803 -0.0380 N 0 3 2 0 0 0 -0.6697 7.7480 -1.0073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 51 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04192362 > 51_S_16_17_18_52 > 40.0542 > 0.000114975 > 1 > 51_S_16_17_18_52 > 51_S_16_17_18_52 > ZINC04192362-3528 $$$$ ZINC04193420 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.5835 6.5869 0.7229 C 0 0 0 0 0 0 0.5712 5.7410 1.1724 C 0 0 0 0 0 0 1.6331 5.7012 0.4346 N 0 0 0 0 0 0 2.6954 4.9253 0.7760 N 0 0 0 0 0 0 2.5890 3.5525 0.2710 C 0 0 0 0 0 0 3.1829 3.4162 -1.1425 C 0 0 0 0 0 0 4.5227 5.4757 -0.8129 C 0 0 0 0 0 0 3.9584 5.6412 0.6093 C 0 0 0 0 0 0 5.1758 3.8616 -2.5623 C 0 0 0 0 0 0 5.5588 2.4108 -2.7817 C 0 0 0 0 0 0 6.7072 1.8807 -2.1532 C 0 0 0 0 0 0 7.0532 0.5286 -2.3404 C 0 0 0 0 0 0 6.2574 -0.2966 -3.1570 C 0 0 0 0 0 0 5.1175 0.2304 -3.7927 C 0 0 0 0 0 0 4.7686 1.5819 -3.6085 C 0 0 0 0 0 0 0.4386 5.0118 2.4468 C 0 0 0 0 0 0 1.1781 5.4094 3.5805 C 0 0 0 0 0 0 1.0378 4.7131 4.7959 C 0 0 0 0 0 0 0.1579 3.6162 4.8811 C 0 0 0 0 0 0 -0.5925 3.2062 3.7544 C 0 0 0 0 0 0 -0.4472 3.9187 2.5413 C 0 0 0 0 0 0 -1.5067 2.0496 3.8367 N 0 3 0 0 0 0 -1.6385 1.4919 4.9203 O 0 0 0 0 0 0 -2.0744 1.6934 2.8091 O 0 5 0 0 0 0 -0.8059 7.3566 1.4624 H 0 0 0 0 0 0 -0.3753 7.0866 -0.2239 H 0 0 0 0 0 0 -1.4807 5.9824 0.5892 H 0 0 0 0 0 0 3.1159 2.8971 0.9663 H 0 0 0 0 0 0 1.5479 3.2234 0.2775 H 0 0 0 0 0 0 2.5120 3.8907 -1.8613 H 0 0 0 0 0 0 3.2247 2.3582 -1.4037 H 0 0 0 0 0 0 3.9140 6.0544 -1.5108 H 0 0 0 0 0 0 5.5295 5.8946 -0.8516 H 0 0 0 0 0 0 3.8219 6.6987 0.8475 H 0 0 0 0 0 0 4.6646 5.2541 1.3454 H 0 0 0 0 0 0 4.5200 4.2116 -3.3622 H 0 0 0 0 0 0 6.0875 4.4586 -2.6283 H 0 0 0 0 0 0 7.3417 2.4978 -1.5325 H 0 0 0 0 0 0 7.9351 0.1201 -1.8655 H 0 0 0 0 0 0 6.5274 -1.3336 -3.3047 H 0 0 0 0 0 0 4.5162 -0.4058 -4.4282 H 0 0 0 0 0 0 3.8936 1.9679 -4.1131 H 0 0 0 0 0 0 1.8510 6.2534 3.5193 H 0 0 0 0 0 0 1.6010 5.0214 5.6658 H 0 0 0 0 0 0 0.0568 3.0876 5.8193 H 0 0 0 0 0 0 -1.0198 3.6196 1.6748 H 0 0 0 0 0 0 4.5308 4.0485 -1.2389 N 0 3 0 0 0 0 5.1156 3.5554 -0.5795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 47 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 47 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 47 48 1 0 0 0 M CHG 3 22 1 24 -1 47 1 M END > ZINC04193420 > 50.1097 > 6.02819e-05 > 1 > ZINC04193420-3529 $$$$ ZINC04193672 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.4317 5.8711 2.6404 C 0 0 0 0 0 0 -2.2281 5.0171 2.3522 C 0 0 0 0 0 0 -0.9396 5.4570 2.5160 C 0 0 0 0 0 0 0.2110 4.2090 2.1495 S 0 0 0 0 0 0 -1.0509 3.0883 1.6703 C 0 0 0 0 0 0 -2.2871 3.6606 1.8929 C 0 0 0 0 0 0 -3.5684 2.8935 1.6973 C 0 0 0 0 0 0 -2.0859 0.9668 1.2149 C 0 0 0 0 0 0 -0.8764 1.8008 1.2324 N 0 0 0 0 0 0 0.2938 1.1782 0.9239 C 0 0 0 0 0 0 0.4187 -0.0350 1.0809 O 0 0 0 0 0 0 1.4555 1.9634 0.3830 C 0 0 0 0 0 0 1.2856 2.8710 -0.6875 C 0 0 0 0 0 0 2.3876 3.5830 -1.2020 C 0 0 0 0 0 0 3.6835 3.3845 -0.6648 C 0 0 0 0 0 0 3.8496 2.4578 0.3825 C 0 0 0 0 0 0 2.7503 1.7448 0.8978 C 0 0 0 0 0 0 4.8142 4.0373 -1.1020 O 0 0 0 0 0 0 4.6881 4.9592 -2.1747 C 0 0 0 0 0 0 -4.5247 0.7948 0.7427 C 0 0 0 0 0 0 -4.5620 0.3107 -0.6930 C 0 0 0 0 0 0 -5.1457 -0.9180 -1.0398 C 0 0 0 0 0 0 -5.1286 -1.3099 -2.3907 C 0 0 0 0 0 0 -4.5232 -0.4554 -3.3269 C 0 0 0 0 0 0 -3.9588 0.7512 -2.8863 C 0 0 0 0 0 0 -3.9649 1.1314 -1.5871 N 0 0 0 0 0 0 -0.4679 6.8009 2.9702 C 0 0 0 0 0 0 -3.1947 6.6920 3.3184 H 0 0 0 0 0 0 -3.8284 6.3149 1.7268 H 0 0 0 0 0 0 -4.2324 5.3025 3.1128 H 0 0 0 0 0 0 -4.3186 3.5161 1.2072 H 0 0 0 0 0 0 -3.9739 2.6114 2.6704 H 0 0 0 0 0 0 -1.9806 0.1536 0.4907 H 0 0 0 0 0 0 -2.1784 0.4927 2.1944 H 0 0 0 0 0 0 0.3094 3.0327 -1.1192 H 0 0 0 0 0 0 2.2165 4.2748 -2.0126 H 0 0 0 0 0 0 4.8365 2.2898 0.7898 H 0 0 0 0 0 0 2.9056 1.0294 1.6934 H 0 0 0 0 0 0 4.3206 4.4715 -3.0786 H 0 0 0 0 0 0 4.0266 5.7863 -1.9141 H 0 0 0 0 0 0 5.6671 5.3804 -2.4033 H 0 0 0 0 0 0 -4.4927 -0.0404 1.4446 H 0 0 0 0 0 0 -5.4501 1.3431 0.9266 H 0 0 0 0 0 0 -5.6090 -1.5605 -0.3029 H 0 0 0 0 0 0 -5.5705 -2.2457 -2.7033 H 0 0 0 0 0 0 -4.4924 -0.7224 -4.3745 H 0 0 0 0 0 0 -3.4849 1.4245 -3.5855 H 0 0 0 0 0 0 -0.7124 6.9657 4.0199 H 0 0 0 0 0 0 0.6133 6.8979 2.8633 H 0 0 0 0 0 0 -0.9288 7.5970 2.3849 H 0 0 0 0 0 0 -3.3462 1.6759 0.8862 N 0 3 1 0 0 0 -3.2424 1.9684 -0.0864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04193672 > 51_R_8_20_7_52 > -25.46 > 9.61516e-05 > 1 > 51_R_8_20_7_52 > 51_R_8_20_7_52 > ZINC04193672-3530 $$$$ ZINC04194044 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -5.9802 -0.2201 2.9241 C 0 0 0 0 0 0 -5.3478 0.1102 1.5665 C 0 0 0 0 0 0 -4.0105 -0.5885 1.3677 C 0 0 0 0 0 0 -2.8222 0.1192 1.6363 C 0 0 0 0 0 0 -1.5545 -0.4850 1.4760 C 0 0 0 0 0 0 -0.2807 0.2058 1.7551 C 0 0 0 0 0 0 -0.2134 1.5556 2.1812 C 0 0 0 0 0 0 1.0242 2.1742 2.4385 C 0 0 0 0 0 0 2.2186 1.4539 2.2740 C 0 0 0 0 0 0 2.1703 0.1144 1.8505 C 0 0 0 0 0 0 0.9301 -0.5122 1.5896 C 0 0 0 0 0 0 0.9242 -1.9360 1.1428 C 0 0 0 0 0 0 1.9392 -2.6173 1.0219 O 0 0 0 0 0 0 -0.2961 -2.4882 0.8853 O 0 0 0 0 0 0 -1.4950 -1.8255 1.0310 C 0 0 0 0 0 0 -2.6810 -2.5452 0.7487 C 0 0 0 0 0 0 -3.9382 -1.9269 0.9286 C 0 0 0 0 0 0 -5.0807 -2.6373 0.6996 O 0 0 0 0 0 0 -2.5867 -3.9864 0.2519 C 0 0 0 0 0 0 -3.1905 -5.1292 2.3742 C 0 0 0 0 0 0 -2.5631 -5.2801 3.7756 C 0 0 0 0 0 0 -1.8876 -3.9767 4.2414 C 0 0 0 0 0 0 -3.6203 -5.7229 4.7980 C 0 0 0 0 0 0 -1.5731 -6.1780 0.8130 C 0 0 0 0 0 0 -0.0776 -6.0330 0.4569 C 0 0 0 0 0 0 0.7897 -5.7959 1.7057 C 0 0 0 0 0 0 0.4213 -7.2708 -0.3035 C 0 0 0 0 0 0 -5.3320 0.0904 3.7446 H 0 0 0 0 0 0 -6.9323 0.2982 3.0452 H 0 0 0 0 0 0 -6.1683 -1.2881 3.0343 H 0 0 0 0 0 0 -5.2068 1.1896 1.4877 H 0 0 0 0 0 0 -6.0284 -0.1512 0.7555 H 0 0 0 0 0 0 -2.9046 1.1396 1.9770 H 0 0 0 0 0 0 -1.1026 2.1501 2.3190 H 0 0 0 0 0 0 1.0579 3.2053 2.7617 H 0 0 0 0 0 0 3.1703 1.9284 2.4701 H 0 0 0 0 0 0 3.0964 -0.4304 1.7247 H 0 0 0 0 0 0 -5.8661 -2.1110 0.7873 H 0 0 0 0 0 0 -3.5264 -4.3323 -0.1809 H 0 0 0 0 0 0 -1.8728 -3.9981 -0.5726 H 0 0 0 0 0 0 -3.8953 -4.2983 2.4105 H 0 0 0 0 0 0 -3.7918 -6.0034 2.1162 H 0 0 0 0 0 0 -1.8036 -6.0636 3.7490 H 0 0 0 0 0 0 -1.0690 -3.6705 3.5911 H 0 0 0 0 0 0 -2.5995 -3.1505 4.2886 H 0 0 0 0 0 0 -1.4659 -4.0935 5.2414 H 0 0 0 0 0 0 -4.0797 -6.6713 4.5156 H 0 0 0 0 0 0 -3.1798 -5.8632 5.7866 H 0 0 0 0 0 0 -4.4186 -4.9859 4.8987 H 0 0 0 0 0 0 -1.6705 -6.9744 1.5534 H 0 0 0 0 0 0 -2.1483 -6.5117 -0.0533 H 0 0 0 0 0 0 0.0600 -5.1816 -0.2115 H 0 0 0 0 0 0 0.7236 -6.6281 2.4083 H 0 0 0 0 0 0 1.8412 -5.6895 1.4315 H 0 0 0 0 0 0 0.5173 -4.8867 2.2391 H 0 0 0 0 0 0 -0.1413 -7.4316 -1.2243 H 0 0 0 0 0 0 1.4702 -7.1633 -0.5854 H 0 0 0 0 0 0 0.3378 -8.1771 0.2984 H 0 0 0 0 0 0 -2.1528 -4.9111 1.3316 N 0 3 0 0 0 0 -1.3954 -4.4344 1.8004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 17 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC04194044 > 36.3979 > 7.97706e-05 > 1 > ZINC04194044-3531 $$$$ ZINC04194562 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.9518 -1.6143 -7.3724 C 0 0 0 0 0 0 -3.5019 -1.1670 -7.5788 C 0 0 0 0 0 0 -2.9684 -0.7210 -6.3414 O 0 0 0 0 0 0 -1.7063 -0.2693 -6.2939 C 0 0 0 0 0 0 -0.9501 -0.2515 -7.2610 O 0 0 0 0 0 0 -1.3688 0.1541 -4.9999 N 0 0 0 0 0 0 -0.0270 0.6692 -4.7116 C 0 0 0 0 0 0 0.6595 -0.1904 -3.6373 C 0 0 0 0 0 0 -1.5683 -0.8175 -2.7390 C 0 0 0 0 0 0 -2.2427 0.0443 -3.8217 C 0 0 0 0 0 0 0.4650 -1.0692 -1.3200 C 0 0 0 0 0 0 -0.0321 -0.5122 0.0253 C 0 0 1 0 0 0 -1.0484 -0.8565 0.2273 H 0 0 0 0 0 0 0.8709 -0.8847 1.2093 C 0 0 0 0 0 0 0.1724 -0.4921 2.3791 O 0 0 0 0 0 0 0.7631 -0.7218 3.6028 C 0 0 0 0 0 0 2.0394 -1.3147 3.7749 C 0 0 0 0 0 0 2.5663 -1.5109 5.0663 C 0 0 0 0 0 0 1.8295 -1.1197 6.2011 C 0 0 0 0 0 0 2.3543 -1.3148 7.4954 C 0 0 0 0 0 0 1.6107 -0.9206 8.6248 C 0 0 0 0 0 0 0.3419 -0.3310 8.4639 C 0 0 0 0 0 0 -0.1864 -0.1340 7.1731 C 0 0 0 0 0 0 0.5542 -0.5269 6.0387 C 0 0 0 0 0 0 0.0323 -0.3330 4.7438 C 0 0 0 0 0 0 -0.0343 0.8978 -0.1122 O 0 0 0 0 0 0 -5.0150 -2.4332 -6.6556 H 0 0 0 0 0 0 -5.5688 -0.7940 -7.0049 H 0 0 0 0 0 0 -5.3858 -1.9604 -8.3110 H 0 0 0 0 0 0 -3.4586 -0.3612 -8.3134 H 0 0 0 0 0 0 -2.9041 -1.9941 -7.9650 H 0 0 0 0 0 0 -0.1192 1.7023 -4.3723 H 0 0 0 0 0 0 0.6045 0.7102 -5.6020 H 0 0 0 0 0 0 1.6130 0.2679 -3.3681 H 0 0 0 0 0 0 0.8875 -1.1768 -4.0463 H 0 0 0 0 0 0 -1.5243 -1.8551 -3.0760 H 0 0 0 0 0 0 -2.1843 -0.8063 -1.8388 H 0 0 0 0 0 0 -2.4254 1.0508 -3.4413 H 0 0 0 0 0 0 -3.2318 -0.3632 -4.0351 H 0 0 0 0 0 0 1.5441 -0.9122 -1.3756 H 0 0 0 0 0 0 0.3055 -2.1464 -1.3948 H 0 0 0 0 0 0 1.0347 -1.9638 1.2271 H 0 0 0 0 0 0 1.8416 -0.3902 1.1358 H 0 0 0 0 0 0 2.6416 -1.6302 2.9376 H 0 0 0 0 0 0 3.5404 -1.9635 5.1840 H 0 0 0 0 0 0 3.3266 -1.7660 7.6304 H 0 0 0 0 0 0 2.0142 -1.0706 9.6161 H 0 0 0 0 0 0 -0.2263 -0.0294 9.3323 H 0 0 0 0 0 0 -1.1607 0.3194 7.0621 H 0 0 0 0 0 0 -0.9410 0.1190 4.6224 H 0 0 0 0 0 0 -0.1364 1.2654 0.7639 H 0 0 0 0 0 0 -0.1943 -0.3392 -2.4309 N 0 3 0 0 0 0 -0.2900 0.5874 -2.0179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 52 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04194562 > 12_S_26_14_11_13 > 37.158 > 9.55749e-05 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC04194562-3532 $$$$ ZINC04204968 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -3.3840 2.3371 5.5081 C 0 0 0 0 0 0 -3.5364 3.1924 4.2351 C 0 0 0 0 0 0 -3.3598 4.6719 4.6404 C 0 0 0 0 0 0 -4.9639 3.0281 3.6764 C 0 0 0 0 0 0 -2.5122 2.7312 3.1811 C 0 0 0 0 0 0 -2.5611 1.3982 2.7043 C 0 0 0 0 0 0 -1.6338 0.9346 1.7513 C 0 0 0 0 0 0 -0.6493 1.8089 1.2581 C 0 0 0 0 0 0 -0.5672 3.1300 1.7327 C 0 0 0 0 0 0 -1.4967 3.5894 2.6867 C 0 0 0 0 0 0 0.4838 1.2466 -0.0095 S 0 0 0 0 0 0 0.5657 -0.2179 0.0503 O 0 0 0 0 0 0 1.6862 2.0880 0.0276 O 0 0 0 0 0 0 -0.3466 1.6350 -1.4834 N 0 0 0 0 0 0 -1.4700 0.7971 -1.9345 C 0 0 0 0 0 0 -2.8141 1.4936 -1.6522 C 0 0 0 0 0 0 -1.7231 3.6830 -1.6923 C 0 0 0 0 0 0 -0.3616 3.0223 -1.9757 C 0 0 0 0 0 0 -4.1520 3.5439 -2.0927 C 0 0 0 0 0 0 -5.2325 2.8477 -2.8984 C 0 0 0 0 0 0 -6.2863 2.2131 -2.3530 C 0 0 0 0 0 0 -7.3592 1.5158 -3.0827 C 0 0 0 0 0 0 -7.4425 1.5054 -4.4958 C 0 0 0 0 0 0 -8.4820 0.8119 -5.1460 C 0 0 0 0 0 0 -9.4484 0.1196 -4.3939 C 0 0 0 0 0 0 -9.3746 0.1227 -2.9893 C 0 0 0 0 0 0 -8.3357 0.8165 -2.3395 C 0 0 0 0 0 0 -2.3771 2.4190 5.9200 H 0 0 0 0 0 0 -4.0795 2.6526 6.2869 H 0 0 0 0 0 0 -3.5737 1.2798 5.3236 H 0 0 0 0 0 0 -3.4754 5.3446 3.7901 H 0 0 0 0 0 0 -4.1028 4.9694 5.3819 H 0 0 0 0 0 0 -2.3824 4.8547 5.0892 H 0 0 0 0 0 0 -5.2002 1.9899 3.4440 H 0 0 0 0 0 0 -5.7107 3.3666 4.3961 H 0 0 0 0 0 0 -5.1024 3.6114 2.7660 H 0 0 0 0 0 0 -3.3046 0.7116 3.0837 H 0 0 0 0 0 0 -1.6678 -0.0886 1.4040 H 0 0 0 0 0 0 0.2146 3.7828 1.3705 H 0 0 0 0 0 0 -1.3958 4.6055 3.0377 H 0 0 0 0 0 0 -1.3528 0.5974 -3.0009 H 0 0 0 0 0 0 -1.4349 -0.1785 -1.4454 H 0 0 0 0 0 0 -3.0028 1.5455 -0.5794 H 0 0 0 0 0 0 -3.6135 0.8815 -2.0729 H 0 0 0 0 0 0 -1.8616 3.8326 -0.6207 H 0 0 0 0 0 0 -1.7345 4.6761 -2.1452 H 0 0 0 0 0 0 0.4454 3.5964 -1.5159 H 0 0 0 0 0 0 -0.1475 3.0166 -3.0458 H 0 0 0 0 0 0 -4.4357 3.5960 -1.0392 H 0 0 0 0 0 0 -4.0876 4.5728 -2.4518 H 0 0 0 0 0 0 -5.1189 2.8828 -3.9722 H 0 0 0 0 0 0 -6.3821 2.2010 -1.2756 H 0 0 0 0 0 0 -6.7273 2.0287 -5.1101 H 0 0 0 0 0 0 -8.5429 0.8120 -6.2252 H 0 0 0 0 0 0 -10.2473 -0.4109 -4.8934 H 0 0 0 0 0 0 -10.1183 -0.4070 -2.4106 H 0 0 0 0 0 0 -8.3015 0.8049 -1.2596 H 0 0 0 0 0 0 -2.8384 2.8638 -2.2359 N 0 3 0 0 0 0 -2.6584 2.7601 -3.2247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 58 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 58 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 58 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04204968 > 13.1749 > 9.33276e-05 > 1 > ZINC04204968-3533 $$$$ ZINC04211259 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 4.6517 -1.3205 0.7793 C 0 0 0 0 0 0 3.8638 -0.7404 -0.1397 C 0 0 0 0 0 0 2.4166 -0.3607 0.0832 C 0 0 0 0 0 0 2.2489 1.0379 -0.0975 O 0 0 0 0 0 0 0.9910 1.5740 0.0683 C 0 0 0 0 0 0 -0.1663 0.8199 0.3825 C 0 0 0 0 0 0 -1.4111 1.4602 0.5320 C 0 0 0 0 0 0 -1.5152 2.8546 0.3704 C 0 0 0 0 0 0 -0.3701 3.6213 0.0565 C 0 0 0 0 0 0 0.8726 2.9690 -0.0914 C 0 0 0 0 0 0 -0.4375 5.0804 -0.1198 C 0 0 0 0 0 0 -1.5380 5.7365 -0.0025 N 0 0 0 0 0 0 -1.4940 7.0762 -0.1828 N 0 0 0 0 0 0 -2.5788 7.8573 -0.0791 C 0 0 0 0 0 0 -3.7074 7.4458 0.1935 O 0 0 0 0 0 0 -2.4190 9.3547 -0.3082 C 0 0 0 0 0 0 -4.3463 10.2669 -1.5925 C 0 0 0 0 0 0 -5.8230 10.6846 -1.4788 C 0 0 0 0 0 0 -5.9938 11.8610 -0.5067 C 0 0 0 0 0 0 -5.3735 11.5183 0.8556 C 0 0 0 0 0 0 -3.9043 11.0835 0.7078 C 0 0 0 0 0 0 4.2857 -1.5583 1.7678 H 0 0 0 0 0 0 5.6797 -1.5661 0.5544 H 0 0 0 0 0 0 4.2657 -0.5162 -1.1173 H 0 0 0 0 0 0 2.1134 -0.6534 1.0901 H 0 0 0 0 0 0 1.8054 -0.9128 -0.6323 H 0 0 0 0 0 0 -0.1273 -0.2511 0.5139 H 0 0 0 0 0 0 -2.2895 0.8785 0.7720 H 0 0 0 0 0 0 -2.4799 3.3278 0.4898 H 0 0 0 0 0 0 1.7612 3.5349 -0.3308 H 0 0 0 0 0 0 0.4915 5.6014 -0.3576 H 0 0 0 0 0 0 -0.5817 7.4521 -0.4008 H 0 0 0 0 0 0 -1.7733 9.7516 0.4768 H 0 0 0 0 0 0 -1.9268 9.5446 -1.2635 H 0 0 0 0 0 0 -3.7687 11.0622 -2.0673 H 0 0 0 0 0 0 -4.2690 9.3898 -2.2381 H 0 0 0 0 0 0 -6.4250 9.8380 -1.1427 H 0 0 0 0 0 0 -6.2105 10.9572 -2.4623 H 0 0 0 0 0 0 -7.0525 12.1003 -0.3885 H 0 0 0 0 0 0 -5.5237 12.7567 -0.9172 H 0 0 0 0 0 0 -5.9511 10.7240 1.3327 H 0 0 0 0 0 0 -5.4423 12.3809 1.5212 H 0 0 0 0 0 0 -3.5212 10.7818 1.6845 H 0 0 0 0 0 0 -3.2954 11.9258 0.3740 H 0 0 0 0 0 0 -3.7730 9.9596 -0.2556 N 0 3 0 0 0 0 -4.3129 9.1738 0.1103 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04211259 > 24.5861 > 0.00013229 > 1 > ZINC04211259-3534 $$$$ ZINC04211597 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.2352 1.9739 -0.4091 C 0 0 0 0 0 0 -0.1778 1.3935 -0.2482 C 0 0 0 0 0 0 -1.0872 1.7797 -1.4241 C 0 0 0 0 0 0 -0.7956 1.7884 1.0869 C 0 0 0 0 0 0 -1.0478 3.1453 1.3876 C 0 0 0 0 0 0 -1.6349 3.5043 2.6159 C 0 0 0 0 0 0 -1.9682 2.5064 3.5535 C 0 0 0 0 0 0 -1.7264 1.1505 3.2572 C 0 0 0 0 0 0 -1.1396 0.7937 2.0277 C 0 0 0 0 0 0 -2.5311 2.8609 4.7973 N 0 0 0 0 0 0 -3.8354 2.5483 5.1602 C 0 0 0 0 0 0 -4.0784 3.0547 6.4068 C 0 0 0 0 0 0 -2.8805 3.6953 6.8192 C 0 0 0 0 0 0 -1.9280 3.5693 5.8432 C 0 0 0 0 0 0 -0.5267 4.0592 5.8062 C 0 0 0 0 0 0 -0.2015 5.1113 6.3497 O 0 0 0 0 0 0 0.3982 3.2662 5.2483 N 0 0 0 0 0 0 1.8121 3.6153 5.1692 C 0 0 0 0 0 0 2.4983 3.5588 6.5572 C 0 0 0 0 0 0 4.3659 4.4071 7.9185 C 0 0 0 0 0 0 4.8481 3.2685 5.7954 C 0 0 0 0 0 0 -2.6957 4.3457 8.1093 C 0 0 0 0 0 0 -2.5422 4.8570 9.1350 N 0 0 0 0 0 0 1.2259 3.0639 -0.4197 H 0 0 0 0 0 0 1.8854 1.6515 0.4042 H 0 0 0 0 0 0 1.6892 1.6410 -1.3431 H 0 0 0 0 0 0 -0.0823 0.3065 -0.2638 H 0 0 0 0 0 0 -1.2280 2.8585 -1.4932 H 0 0 0 0 0 0 -0.6687 1.4417 -2.3726 H 0 0 0 0 0 0 -2.0726 1.3236 -1.3217 H 0 0 0 0 0 0 -0.8045 3.9156 0.6696 H 0 0 0 0 0 0 -1.8352 4.5439 2.8346 H 0 0 0 0 0 0 -1.9966 0.3823 3.9681 H 0 0 0 0 0 0 -0.9681 -0.2502 1.8049 H 0 0 0 0 0 0 -4.4802 1.9998 4.4861 H 0 0 0 0 0 0 -5.0065 2.9752 6.9564 H 0 0 0 0 0 0 0.0682 2.4213 4.8004 H 0 0 0 0 0 0 2.2825 2.9256 4.4680 H 0 0 0 0 0 0 1.8996 4.6135 4.7341 H 0 0 0 0 0 0 1.9173 4.1391 7.2756 H 0 0 0 0 0 0 2.5021 2.5351 6.9366 H 0 0 0 0 0 0 4.4336 3.5019 8.5248 H 0 0 0 0 0 0 5.3539 4.8700 7.8925 H 0 0 0 0 0 0 3.6979 5.1042 8.4284 H 0 0 0 0 0 0 4.5606 3.1606 4.7492 H 0 0 0 0 0 0 5.8420 3.7194 5.8054 H 0 0 0 0 0 0 4.9308 2.2702 6.2292 H 0 0 0 0 0 0 3.8808 4.1050 6.5488 N 0 3 0 0 0 0 3.8245 5.0000 6.0787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 48 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 48 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 3 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04211597 > 19.9539 > 9.78984e-05 > 1 > ZINC04211597-3535 $$$$ ZINC04212058 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.4459 0.1236 -2.8743 C 0 0 0 0 0 0 0.3785 -0.5039 -1.7339 C 0 0 0 0 0 0 0.1028 1.2761 0.0169 C 0 0 0 0 0 0 1.5668 1.5664 0.3849 C 0 0 0 0 0 0 1.7400 2.9425 0.8163 N 0 0 0 0 0 0 2.8814 3.5833 1.1711 C 0 0 0 0 0 0 4.0701 2.8258 1.2571 C 0 0 0 0 0 0 5.2862 3.4296 1.5984 C 0 0 0 0 0 0 5.3408 4.8071 1.8610 C 0 0 0 0 0 0 4.1607 5.5885 1.7942 C 0 0 0 0 0 0 2.9114 4.9912 1.4538 C 0 0 0 0 0 0 1.6596 5.8305 1.3834 C 0 0 0 0 0 0 0.6763 5.4637 0.7238 O 0 0 0 0 0 0 1.5657 7.0620 2.2121 C 0 0 0 0 0 0 0.2857 7.5251 2.6042 C 0 0 0 0 0 0 0.1457 8.6955 3.3751 C 0 0 0 0 0 0 1.2868 9.4234 3.7563 C 0 0 0 0 0 0 2.5621 8.9785 3.3637 C 0 0 0 0 0 0 2.7024 7.8030 2.5989 C 0 0 0 0 0 0 4.3191 7.3247 2.1153 S 0 0 0 0 0 0 6.6837 5.4271 2.2171 C 0 0 0 0 0 0 -1.4216 -0.7081 -0.0077 C 0 0 0 0 0 0 -1.2977 -1.5002 1.3183 C 0 0 0 0 0 0 -1.3683 -0.6066 2.5675 C 0 0 0 0 0 0 -2.3499 -2.6163 1.3981 C 0 0 0 0 0 0 -0.0156 -2.1042 1.3081 O 0 0 0 0 0 0 -0.0861 -0.2356 -3.8398 H 0 0 0 0 0 0 -1.5035 -0.1342 -2.8151 H 0 0 0 0 0 0 -0.3643 1.2104 -2.8984 H 0 0 0 0 0 0 1.4265 -0.2237 -1.8462 H 0 0 0 0 0 0 0.3601 -1.5912 -1.8317 H 0 0 0 0 0 0 -0.2356 1.9436 -0.7758 H 0 0 0 0 0 0 -0.5174 1.5162 0.8806 H 0 0 0 0 0 0 1.8904 0.9040 1.1902 H 0 0 0 0 0 0 2.2249 1.3892 -0.4671 H 0 0 0 0 0 0 0.9688 3.5896 0.6428 H 0 0 0 0 0 0 4.0797 1.7651 1.0597 H 0 0 0 0 0 0 6.1819 2.8275 1.6525 H 0 0 0 0 0 0 -0.6036 6.9839 2.3127 H 0 0 0 0 0 0 -0.8364 9.0391 3.6690 H 0 0 0 0 0 0 1.1854 10.3255 4.3430 H 0 0 0 0 0 0 3.4380 9.5441 3.6485 H 0 0 0 0 0 0 6.9580 6.1910 1.4885 H 0 0 0 0 0 0 6.6422 5.8913 3.2031 H 0 0 0 0 0 0 7.4808 4.6837 2.2341 H 0 0 0 0 0 0 -2.1982 0.0577 0.0414 H 0 0 0 0 0 0 -1.7412 -1.3982 -0.7909 H 0 0 0 0 0 0 -2.2977 -0.0354 2.5960 H 0 0 0 0 0 0 -1.3351 -1.2000 3.4830 H 0 0 0 0 0 0 -0.5412 0.1004 2.6280 H 0 0 0 0 0 0 -2.2704 -3.3131 0.5619 H 0 0 0 0 0 0 -2.2544 -3.2008 2.3147 H 0 0 0 0 0 0 -3.3615 -2.2071 1.3847 H 0 0 0 0 0 0 0.0375 -2.7326 2.0229 H 0 0 0 0 0 0 -0.0973 -0.1440 -0.3696 N 0 3 1 0 0 0 0.4636 -0.7088 0.2712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04212058 > 55_S_22_3_2_56 > 52.8322 > 6.23277e-05 > 1 > 55_S_22_3_2_56 > 55_S_22_3_2_56 > ZINC04212058-3536 $$$$ ZINC04212360 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.8461 0.3109 -1.2557 C 0 0 0 0 0 0 6.0492 1.8141 -1.5073 C 0 0 0 0 0 0 5.8989 4.0029 -0.3566 C 0 0 0 0 0 0 7.0881 3.9689 0.6163 C 0 0 0 0 0 0 3.8389 2.7501 -0.8922 C 0 0 0 0 0 0 2.9519 2.9384 0.3575 C 0 0 0 0 0 0 1.5453 3.1701 -0.0179 N 0 0 0 0 0 0 0.6051 2.0849 -0.0902 C 0 0 0 0 0 0 0.9765 0.7282 0.0902 C 0 0 0 0 0 0 0.0093 -0.2915 0.0063 C 0 0 0 0 0 0 -1.3335 0.0279 -0.2620 C 0 0 0 0 0 0 -1.7111 1.3687 -0.4524 C 0 0 0 0 0 0 -0.7524 2.3965 -0.3728 C 0 0 0 0 0 0 -1.1689 3.7153 -0.5809 N 0 0 0 0 0 0 -0.3063 4.6561 -0.5667 C 0 0 0 0 0 0 1.1872 4.4453 -0.3375 C 0 0 0 0 0 0 2.0128 5.3550 -0.4745 O 0 0 0 0 0 0 -0.7635 6.0931 -0.7766 C 0 0 0 0 0 0 -0.8992 6.8676 0.5251 C 0 0 0 0 0 0 -2.0253 6.6757 1.3521 C 0 0 0 0 0 0 -2.1484 7.3846 2.5629 C 0 0 0 0 0 0 -1.1434 8.2995 2.9638 C 0 0 0 0 0 0 -0.0234 8.4858 2.1300 C 0 0 0 0 0 0 0.1014 7.7798 0.9186 C 0 0 0 0 0 0 -1.1789 9.0308 4.1302 O 0 0 0 0 0 0 -2.3307 8.9228 4.9542 C 0 0 0 0 0 0 6.4542 -0.2747 -1.9475 H 0 0 0 0 0 0 6.1485 0.0257 -0.2471 H 0 0 0 0 0 0 4.8132 -0.0065 -1.4002 H 0 0 0 0 0 0 5.7802 2.0718 -2.5339 H 0 0 0 0 0 0 7.1173 2.0186 -1.4209 H 0 0 0 0 0 0 6.2026 4.4194 -1.3194 H 0 0 0 0 0 0 5.1650 4.7035 0.0461 H 0 0 0 0 0 0 7.4884 4.9740 0.7611 H 0 0 0 0 0 0 6.7954 3.5986 1.5998 H 0 0 0 0 0 0 7.9108 3.3516 0.2548 H 0 0 0 0 0 0 3.5063 1.8450 -1.4018 H 0 0 0 0 0 0 3.6903 3.5586 -1.6115 H 0 0 0 0 0 0 3.3023 3.7799 0.9589 H 0 0 0 0 0 0 3.0425 2.0938 1.0384 H 0 0 0 0 0 0 1.9903 0.4250 0.2914 H 0 0 0 0 0 0 0.2926 -1.3250 0.1494 H 0 0 0 0 0 0 -2.0770 -0.7544 -0.3239 H 0 0 0 0 0 0 -2.7445 1.6080 -0.6621 H 0 0 0 0 0 0 -0.0741 6.6071 -1.4474 H 0 0 0 0 0 0 -1.7278 6.0946 -1.2867 H 0 0 0 0 0 0 -2.8011 5.9800 1.0631 H 0 0 0 0 0 0 -3.0249 7.2084 3.1675 H 0 0 0 0 0 0 0.7455 9.1844 2.4263 H 0 0 0 0 0 0 0.9711 7.9427 0.2981 H 0 0 0 0 0 0 -3.2333 9.2229 4.4201 H 0 0 0 0 0 0 -2.4553 7.9079 5.3340 H 0 0 0 0 0 0 -2.2217 9.5844 5.8135 H 0 0 0 0 0 0 5.2846 2.6581 -0.5475 N 0 3 0 0 0 0 5.3408 2.1927 0.3478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 54 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04212360 > 71.3221 > 0.000154443 > 1 > ZINC04212360-3537 $$$$ ZINC04213834 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.7851 1.9816 1.8497 C 0 0 0 0 0 0 -0.6679 1.1675 -0.5067 C 0 0 0 0 0 0 0.4105 1.4703 -1.5801 C 0 0 2 0 0 0 0.3532 0.7454 -2.3949 H 0 0 0 0 0 0 1.7057 1.2452 -0.7887 C 0 0 2 0 0 0 1.8548 0.1634 -0.7395 H 0 0 0 0 0 0 1.3551 1.7471 0.6048 C 0 0 2 0 0 0 1.3239 2.8395 0.5928 H 0 0 0 0 0 0 2.4206 1.2862 1.6133 C 0 0 0 0 0 0 3.7994 1.8302 1.1801 C 0 0 0 0 0 0 4.1509 1.4637 -0.2804 C 0 0 0 0 0 0 3.0330 1.8521 -1.2708 C 0 0 0 0 0 0 0.2689 2.8839 -2.1891 C 0 0 0 0 0 0 -0.9446 3.0371 -3.1186 C 0 0 0 0 0 0 -1.0293 4.3927 -3.5003 O 0 0 0 0 0 0 -1.9871 4.7847 -4.3652 C 0 0 0 0 0 0 -2.8598 4.0315 -4.8021 O 0 0 0 0 0 0 -1.9843 6.3218 -4.6177 C 0 0 0 0 0 0 -0.5363 6.8291 -4.7833 C 0 0 0 0 0 0 0.2701 6.3610 -5.8503 C 0 0 0 0 0 0 1.5926 6.8172 -6.0121 C 0 0 0 0 0 0 2.1299 7.7531 -5.1101 C 0 0 0 0 0 0 1.3417 8.2338 -4.0488 C 0 0 0 0 0 0 0.0190 7.7769 -3.8876 C 0 0 0 0 0 0 -2.8044 6.7675 -5.8502 C 0 0 0 0 0 0 -2.8820 5.9932 -7.0370 C 0 0 0 0 0 0 -3.6213 6.4416 -8.1488 C 0 0 0 0 0 0 -4.2852 7.6801 -8.1016 C 0 0 0 0 0 0 -4.2012 8.4730 -6.9437 C 0 0 0 0 0 0 -3.4632 8.0226 -5.8322 C 0 0 0 0 0 0 -2.5863 6.8523 -3.4471 O 0 0 0 0 0 0 -0.9237 3.0247 1.5590 H 0 0 0 0 0 0 -1.7712 1.5359 1.9896 H 0 0 0 0 0 0 -0.2758 1.9655 2.8144 H 0 0 0 0 0 0 -1.0717 0.1629 -0.6450 H 0 0 0 0 0 0 -1.5122 1.8557 -0.5765 H 0 0 0 0 0 0 2.4602 0.1969 1.6667 H 0 0 0 0 0 0 2.1886 1.6422 2.6181 H 0 0 0 0 0 0 4.5755 1.4555 1.8499 H 0 0 0 0 0 0 3.8127 2.9164 1.2875 H 0 0 0 0 0 0 4.3416 0.3912 -0.3484 H 0 0 0 0 0 0 5.0853 1.9492 -0.5686 H 0 0 0 0 0 0 3.2788 1.4953 -2.2724 H 0 0 0 0 0 0 2.9691 2.9397 -1.3318 H 0 0 0 0 0 0 0.2194 3.6363 -1.4010 H 0 0 0 0 0 0 1.1536 3.1250 -2.7799 H 0 0 0 0 0 0 -0.8345 2.4036 -4.0005 H 0 0 0 0 0 0 -1.8682 2.7475 -2.6167 H 0 0 0 0 0 0 -0.1245 5.6506 -6.5612 H 0 0 0 0 0 0 2.1925 6.4570 -6.8356 H 0 0 0 0 0 0 3.1414 8.1112 -5.2390 H 0 0 0 0 0 0 1.7479 8.9625 -3.3621 H 0 0 0 0 0 0 -0.5674 8.1705 -3.0702 H 0 0 0 0 0 0 -2.3768 5.0421 -7.1138 H 0 0 0 0 0 0 -3.6758 5.8363 -9.0424 H 0 0 0 0 0 0 -4.8490 8.0266 -8.9561 H 0 0 0 0 0 0 -4.6963 9.4332 -6.9107 H 0 0 0 0 0 0 -3.3936 8.6634 -4.9646 H 0 0 0 0 0 0 -3.4849 6.5599 -3.4732 H 0 0 0 0 0 0 -0.0113 1.2341 0.8302 N 0 3 1 0 0 0 0.0878 0.2803 1.1511 H 0 0 0 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 60 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 60 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 13 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 60 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 31 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04213834 > 3_S_2_5_13_4 > 5_R_7_3_12_6 > 7_S_60_5_9_8 > 60_S_7_2_1_61 > 105.658 > 9.94444e-05 > 1 > 3_S_2_5_13_4 > 5_R_7_3_12_6 > 7_S_60_5_9_8 > 60_S_7_2_1_61 > 3_S_2_5_13_4 > 5_R_7_3_12_6 > 7_S_60_5_9_8 > 60_S_7_2_1_61 > ZINC04213834-3538 $$$$ ZINC04214073 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.3477 9.0701 -1.1839 C 0 0 0 0 0 0 6.4911 8.3396 -2.2208 C 0 0 0 0 0 0 5.1307 8.4099 -1.8282 O 0 0 0 0 0 0 4.1858 7.8783 -2.6163 C 0 0 0 0 0 0 4.4012 7.2214 -3.6346 O 0 0 0 0 0 0 2.7486 8.0980 -2.0763 C 0 0 0 0 0 0 1.6681 7.5133 -3.0372 C 0 0 0 0 0 0 1.6514 5.9723 -3.1435 C 0 0 0 0 0 0 2.6325 5.7983 -0.8889 C 0 0 0 0 0 0 2.5903 7.3309 -0.7317 C 0 0 0 0 0 0 1.4432 3.8514 -1.8634 C 0 0 0 0 0 0 -0.0234 3.4651 -2.1202 C 0 0 1 0 0 0 -0.3125 3.7216 -3.1412 H 0 0 0 0 0 0 -0.2515 1.9777 -1.9316 C 0 0 0 0 0 0 -0.2536 1.1170 -3.0510 C 0 0 0 0 0 0 -0.4566 -0.2662 -2.8809 C 0 0 0 0 0 0 -0.6579 -0.7965 -1.5927 C 0 0 0 0 0 0 -0.6571 0.0562 -0.4729 C 0 0 0 0 0 0 -0.4544 1.4397 -0.6405 C 0 0 0 0 0 0 -0.8042 4.2570 -1.2451 O 0 0 0 0 0 0 2.5120 9.6165 -1.9265 C 0 0 0 0 0 0 2.4603 10.4347 -3.0834 C 0 0 0 0 0 0 2.2450 11.8220 -2.9833 C 0 0 0 0 0 0 2.0809 12.4200 -1.7221 C 0 0 0 0 0 0 2.1388 11.6280 -0.5624 C 0 0 0 0 0 0 2.3545 10.2399 -0.6613 C 0 0 0 0 0 0 7.0567 10.1180 -1.1034 H 0 0 0 0 0 0 7.2481 8.6167 -0.1976 H 0 0 0 0 0 0 8.4018 9.0389 -1.4605 H 0 0 0 0 0 0 6.8029 7.2974 -2.3023 H 0 0 0 0 0 0 6.6187 8.7989 -3.2024 H 0 0 0 0 0 0 1.7875 7.9214 -4.0420 H 0 0 0 0 0 0 0.6849 7.8518 -2.7052 H 0 0 0 0 0 0 2.5306 5.6033 -3.6725 H 0 0 0 0 0 0 0.7957 5.6790 -3.7526 H 0 0 0 0 0 0 2.4951 5.3446 0.0944 H 0 0 0 0 0 0 3.6090 5.4672 -1.2480 H 0 0 0 0 0 0 3.3651 7.6343 -0.0244 H 0 0 0 0 0 0 1.6397 7.5982 -0.2672 H 0 0 0 0 0 0 1.7407 3.4274 -0.9022 H 0 0 0 0 0 0 2.1108 3.4163 -2.6095 H 0 0 0 0 0 0 -0.1044 1.5032 -4.0494 H 0 0 0 0 0 0 -0.4615 -0.9250 -3.7385 H 0 0 0 0 0 0 -0.8160 -1.8584 -1.4637 H 0 0 0 0 0 0 -0.8150 -0.3549 0.5147 H 0 0 0 0 0 0 -0.4577 2.0789 0.2313 H 0 0 0 0 0 0 -1.6914 3.9088 -1.2547 H 0 0 0 0 0 0 2.5986 10.0133 -4.0685 H 0 0 0 0 0 0 2.2111 12.4318 -3.8753 H 0 0 0 0 0 0 1.9187 13.4860 -1.6441 H 0 0 0 0 0 0 2.0224 12.0906 0.4076 H 0 0 0 0 0 0 2.4031 9.6859 0.2629 H 0 0 0 0 0 0 1.5666 5.3284 -1.8085 N 0 3 0 0 0 0 0.6694 5.5789 -1.3963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 53 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04214073 > 12_R_20_11_14_13 > 26.0748 > 6.58995e-05 > 1 > 12_R_20_11_14_13 > 12_R_20_11_14_13 > ZINC04214073-3539 $$$$ ZINC04214601 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.4546 -1.7466 2.4951 C 0 0 0 0 0 0 3.4298 -0.5975 2.8136 C 0 0 0 0 0 0 5.3220 -1.1675 1.2682 C 0 0 0 0 0 0 6.3846 -1.4079 2.3539 C 0 0 0 0 0 0 3.5290 0.3373 0.4789 C 0 0 0 0 0 0 2.6107 1.5409 0.7957 C 0 0 0 0 0 0 2.0000 2.1042 -0.4099 N 0 0 0 0 0 0 0.5339 2.1250 -0.6177 C 0 0 2 0 0 0 0.1791 1.1059 -0.7785 H 0 0 0 0 0 0 0.4102 2.8879 -1.9153 C 0 0 0 0 0 0 -0.7395 3.2390 -2.6441 C 0 0 0 0 0 0 -0.5579 3.9650 -3.8441 C 0 0 0 0 0 0 0.7413 4.3213 -4.2872 C 0 0 0 0 0 0 1.8838 3.9594 -3.5365 C 0 0 0 0 0 0 1.6755 3.2385 -2.3488 C 0 0 0 0 0 0 2.6804 2.7479 -1.3814 C 0 0 0 0 0 0 3.9003 2.8867 -1.4553 O 0 0 0 0 0 0 -0.2332 2.7815 0.5237 C 0 0 0 0 0 0 0.1814 4.0239 1.0554 C 0 0 0 0 0 0 -0.5300 4.6142 2.1176 C 0 0 0 0 0 0 -1.6607 3.9689 2.6529 C 0 0 0 0 0 0 -2.0838 2.7359 2.1218 C 0 0 0 0 0 0 -1.3737 2.1446 1.0589 C 0 0 0 0 0 0 1.7280 -1.4771 1.7284 H 0 0 0 0 0 0 2.9691 -2.6526 2.1744 H 0 0 0 0 0 0 1.8827 -2.0109 3.3861 H 0 0 0 0 0 0 4.0586 -0.8864 3.6556 H 0 0 0 0 0 0 2.8657 0.2577 3.1872 H 0 0 0 0 0 0 4.8616 -2.1115 0.9732 H 0 0 0 0 0 0 5.8467 -0.8052 0.3818 H 0 0 0 0 0 0 5.9849 -1.9251 3.2264 H 0 0 0 0 0 0 7.1859 -2.0382 1.9640 H 0 0 0 0 0 0 6.8456 -0.4774 2.6879 H 0 0 0 0 0 0 2.9504 -0.4685 0.0244 H 0 0 0 0 0 0 4.2589 0.6370 -0.2746 H 0 0 0 0 0 0 3.1723 2.3353 1.2909 H 0 0 0 0 0 0 1.8117 1.2501 1.4778 H 0 0 0 0 0 0 -1.7283 2.9725 -2.2980 H 0 0 0 0 0 0 -1.4192 4.2557 -4.4291 H 0 0 0 0 0 0 0.8583 4.8790 -5.2059 H 0 0 0 0 0 0 2.8794 4.2295 -3.8601 H 0 0 0 0 0 0 1.0354 4.5411 0.6418 H 0 0 0 0 0 0 -0.2174 5.5699 2.5148 H 0 0 0 0 0 0 -2.2124 4.4274 3.4618 H 0 0 0 0 0 0 -2.9614 2.2500 2.5250 H 0 0 0 0 0 0 -1.7189 1.2037 0.6546 H 0 0 0 0 0 0 4.2827 -0.1720 1.6616 N 0 3 0 0 0 0 4.8086 0.6270 1.9929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 47 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04214601 > 8_S_7_10_18_9 > 55.4314 > 8.00463e-05 > 1 > 8_S_7_10_18_9 > 8_S_7_10_18_9 > ZINC04214601-3540 $$$$ ZINC04214622 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.0737 -10.3480 1.2845 C 0 0 0 0 0 0 -0.6939 -10.3694 -0.0830 O 0 0 0 0 0 0 0.0448 -9.3196 -0.5868 C 0 0 0 0 0 0 0.3740 -8.1616 0.1580 C 0 0 0 0 0 0 1.1285 -7.1148 -0.4139 C 0 0 0 0 0 0 1.5657 -7.2252 -1.7526 C 0 0 0 0 0 0 1.2406 -8.3805 -2.4955 C 0 0 0 0 0 0 0.4816 -9.4300 -1.9240 C 0 0 0 0 0 0 0.1291 -10.5773 -2.6030 O 0 0 0 0 0 0 0.6255 -10.7772 -3.9177 C 0 0 0 0 0 0 2.3742 -6.1296 -2.4251 C 0 0 0 0 0 0 1.6241 -4.7905 -2.5178 C 0 0 0 0 0 0 0.8446 -4.5936 -0.1311 C 0 0 0 0 0 0 1.4406 -5.8938 0.4335 C 0 0 0 0 0 0 1.3809 -2.5623 -1.4523 C 0 0 0 0 0 0 -0.0445 -2.2343 -1.9449 C 0 0 0 0 0 0 -0.2253 -0.7423 -2.1270 C 0 0 0 0 0 0 0.0742 -0.1368 -3.3661 C 0 0 0 0 0 0 -0.0747 1.2539 -3.5284 C 0 0 0 0 0 0 -0.5250 2.0461 -2.4549 C 0 0 0 0 0 0 -0.8290 1.4445 -1.2187 C 0 0 0 0 0 0 -0.6808 0.0539 -1.0544 C 0 0 0 0 0 0 -0.6611 3.3681 -2.6084 N 0 0 0 0 0 0 -1.7452 -9.5159 1.4990 H 0 0 0 0 0 0 -1.6062 -11.2690 1.5222 H 0 0 0 0 0 0 -0.2038 -10.2929 1.9404 H 0 0 0 0 0 0 0.0456 -8.0681 1.1816 H 0 0 0 0 0 0 1.5802 -8.4557 -3.5170 H 0 0 0 0 0 0 0.2899 -11.7478 -4.2829 H 0 0 0 0 0 0 0.2487 -10.0195 -4.6057 H 0 0 0 0 0 0 1.7161 -10.7778 -3.9377 H 0 0 0 0 0 0 2.6259 -6.4542 -3.4366 H 0 0 0 0 0 0 3.3314 -6.0176 -1.9137 H 0 0 0 0 0 0 0.6037 -4.9499 -2.8719 H 0 0 0 0 0 0 2.1229 -4.1964 -3.2858 H 0 0 0 0 0 0 0.8261 -3.8689 0.6850 H 0 0 0 0 0 0 -0.1957 -4.7480 -0.4242 H 0 0 0 0 0 0 1.0350 -6.0524 1.4346 H 0 0 0 0 0 0 2.5198 -5.8126 0.5712 H 0 0 0 0 0 0 2.1089 -2.1651 -2.1625 H 0 0 0 0 0 0 1.5720 -2.0295 -0.5186 H 0 0 0 0 0 0 -0.7995 -2.5867 -1.2409 H 0 0 0 0 0 0 -0.2590 -2.7232 -2.8961 H 0 0 0 0 0 0 0.4173 -0.7247 -4.2048 H 0 0 0 0 0 0 0.1585 1.7065 -4.4818 H 0 0 0 0 0 0 -1.1779 2.0440 -0.3898 H 0 0 0 0 0 0 -0.9239 -0.3860 -0.0983 H 0 0 0 0 0 0 -0.5762 3.8014 -3.5174 H 0 0 0 0 0 0 -1.1048 3.9349 -1.8991 H 0 0 0 0 0 0 1.6415 -4.0151 -1.2473 N 0 3 0 0 0 0 2.6010 -4.0511 -0.9310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04214622 > 48.5772 > 4.30385e-05 > 1 > ZINC04214622-3541 $$$$ ZINC04214865 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.1761 3.4468 7.8943 C 0 0 0 0 0 0 -1.9745 2.6987 7.7801 O 0 0 0 0 0 0 -1.5482 2.3341 6.5227 C 0 0 0 0 0 0 -0.3543 1.5931 6.4456 C 0 0 0 0 0 0 0.1586 1.1764 5.2024 C 0 0 0 0 0 0 -0.5159 1.4940 4.0026 C 0 0 0 0 0 0 -1.7172 2.2392 4.0765 C 0 0 0 0 0 0 -2.2283 2.6551 5.3228 C 0 0 0 0 0 0 0.0587 1.0349 2.7065 C 0 0 0 0 0 0 1.1007 0.3856 2.6176 O 0 0 0 0 0 0 -0.6960 1.3961 1.4177 C 0 0 0 0 0 0 -0.0039 0.8613 0.1451 C 0 0 0 0 0 0 -0.7539 1.2197 -1.1494 C 0 0 0 0 0 0 -0.5550 1.4482 -3.6020 C 0 0 0 0 0 0 0.3848 1.2164 -4.7972 C 0 0 0 0 0 0 0.8343 -0.2320 -4.9261 C 0 0 0 0 0 0 0.6705 -1.0709 -3.8829 C 0 0 0 0 0 0 0.0959 -0.6724 -2.5322 C 0 0 0 0 0 0 1.3587 -0.7197 -6.2180 C 0 0 0 0 0 0 2.1874 0.1193 -6.9964 C 0 0 0 0 0 0 2.7047 -0.3353 -8.2250 C 0 0 0 0 0 0 2.3989 -1.6303 -8.6837 C 0 0 0 0 0 0 1.5751 -2.4720 -7.9132 C 0 0 0 0 0 0 1.0570 -2.0208 -6.6836 C 0 0 0 0 0 0 -4.0299 2.8923 7.5028 H 0 0 0 0 0 0 -3.3723 3.6529 8.9466 H 0 0 0 0 0 0 -3.0994 4.4056 7.3799 H 0 0 0 0 0 0 0.1735 1.3422 7.3548 H 0 0 0 0 0 0 1.0787 0.6083 5.1798 H 0 0 0 0 0 0 -2.2703 2.5075 3.1899 H 0 0 0 0 0 0 -3.1471 3.2215 5.3350 H 0 0 0 0 0 0 -0.7825 2.4819 1.3703 H 0 0 0 0 0 0 -1.7057 0.9917 1.4926 H 0 0 0 0 0 0 0.0921 -0.2216 0.2391 H 0 0 0 0 0 0 1.0125 1.2584 0.1030 H 0 0 0 0 0 0 -1.7525 0.7778 -1.1467 H 0 0 0 0 0 0 -0.8973 2.3018 -1.1691 H 0 0 0 0 0 0 -1.5454 1.0427 -3.8204 H 0 0 0 0 0 0 -0.6823 2.5223 -3.4550 H 0 0 0 0 0 0 -0.1445 1.4984 -5.7097 H 0 0 0 0 0 0 1.2654 1.8579 -4.7390 H 0 0 0 0 0 0 0.9558 -2.1108 -3.9765 H 0 0 0 0 0 0 0.7463 -1.0822 -1.7585 H 0 0 0 0 0 0 -0.8803 -1.1483 -2.4226 H 0 0 0 0 0 0 2.4436 1.1139 -6.6634 H 0 0 0 0 0 0 3.3396 0.3081 -8.8179 H 0 0 0 0 0 0 2.7963 -1.9781 -9.6272 H 0 0 0 0 0 0 1.3397 -3.4650 -8.2698 H 0 0 0 0 0 0 0.4176 -2.6837 -6.1198 H 0 0 0 0 0 0 -0.0178 0.8060 -2.3756 N 0 3 2 0 0 0 0.9267 1.1555 -2.2800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04214865 > 50_R_18_14_13_51 > 53.1272 > 5.58919e-05 > 1 > 50_R_18_14_13_51 > 50_R_18_14_13_51 > ZINC04214865-3542 $$$$ ZINC04215322 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.8356 7.6115 -5.8070 C 0 0 0 0 0 0 1.5739 8.8349 -3.8106 C 0 0 0 0 0 0 0.1655 6.8002 -3.5786 C 0 0 0 0 0 0 0.6970 6.2852 -2.2302 C 0 0 0 0 0 0 -0.3551 5.4722 -1.4559 C 0 0 0 0 0 0 0.1759 4.9549 -0.1932 N 0 0 0 0 0 0 0.6269 5.8102 0.7567 C 0 0 0 0 0 0 -0.1510 6.9484 1.0803 C 0 0 0 0 0 0 0.2813 7.8758 2.0444 C 0 0 0 0 0 0 1.5027 7.6758 2.7059 C 0 0 0 0 0 0 2.2793 6.5434 2.4062 C 0 0 0 0 0 0 1.8606 5.5992 1.4421 C 0 0 0 0 0 0 2.7969 4.4002 1.2411 C 0 0 0 0 0 0 2.4898 3.3874 0.1239 C 0 0 0 0 0 0 1.0941 2.8015 0.2154 C 0 0 0 0 0 0 -0.0225 3.6436 0.0471 C 0 0 0 0 0 0 -1.3251 3.1080 0.1234 C 0 0 0 0 0 0 -1.5114 1.7335 0.3719 C 0 0 0 0 0 0 -0.3933 0.8920 0.5434 C 0 0 0 0 0 0 0.9082 1.4255 0.4658 C 0 0 0 0 0 0 -2.8565 1.1899 0.4464 C 0 0 0 0 0 0 -3.9280 0.7597 0.5021 N 0 0 0 0 0 0 -0.0690 8.2071 -5.9435 H 0 0 0 0 0 0 1.6355 8.0769 -6.3857 H 0 0 0 0 0 0 0.6580 6.6247 -6.2383 H 0 0 0 0 0 0 1.9838 8.7477 -2.8040 H 0 0 0 0 0 0 2.3396 9.3169 -4.4209 H 0 0 0 0 0 0 0.7121 9.5033 -3.7673 H 0 0 0 0 0 0 -0.1945 5.9404 -4.1474 H 0 0 0 0 0 0 -0.6996 7.4485 -3.4247 H 0 0 0 0 0 0 1.0215 7.1196 -1.6087 H 0 0 0 0 0 0 1.5747 5.6573 -2.3901 H 0 0 0 0 0 0 -0.6827 4.6386 -2.0808 H 0 0 0 0 0 0 -1.2493 6.0684 -1.2717 H 0 0 0 0 0 0 -1.1076 7.1158 0.6109 H 0 0 0 0 0 0 -0.3310 8.7321 2.2879 H 0 0 0 0 0 0 1.8363 8.3793 3.4560 H 0 0 0 0 0 0 3.2078 6.3932 2.9388 H 0 0 0 0 0 0 2.8178 3.8601 2.1886 H 0 0 0 0 0 0 3.8072 4.7823 1.0929 H 0 0 0 0 0 0 3.2281 2.5855 0.1475 H 0 0 0 0 0 0 2.5983 3.8674 -0.8484 H 0 0 0 0 0 0 -2.1843 3.7523 0.0056 H 0 0 0 0 0 0 -0.5317 -0.1631 0.7376 H 0 0 0 0 0 0 1.7588 0.7732 0.6023 H 0 0 0 0 0 0 1.2033 7.5113 -4.3733 N 0 3 0 0 0 0 2.0354 6.9361 -4.3386 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 46 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 3 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04215322 > 34.5295 > 6.5231e-05 > 1 > ZINC04215322-3543 $$$$ ZINC04215639 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 2.0758 1.7254 2.0809 C 0 0 0 0 0 0 0.9549 1.9118 3.1359 C 0 0 0 0 0 0 1.3797 3.0495 4.1030 C 0 0 0 0 0 0 -0.3538 2.3641 2.4190 C 0 0 0 0 0 0 -0.1400 3.5749 1.7315 O 0 0 0 0 0 0 -1.0769 4.0369 0.8890 C 0 0 0 0 0 0 -2.1740 3.4973 0.7362 O 0 0 0 0 0 0 -0.6682 5.3903 0.2383 C 0 0 0 0 0 0 0.7853 5.2742 -0.2677 C 0 0 0 0 0 0 1.8418 5.9829 0.3580 C 0 0 0 0 0 0 3.1684 5.8503 -0.0960 C 0 0 0 0 0 0 3.4610 5.0091 -1.1846 C 0 0 0 0 0 0 2.4245 4.3028 -1.8207 C 0 0 0 0 0 0 1.0983 4.4349 -1.3657 C 0 0 0 0 0 0 -1.5748 5.8633 -0.9221 C 0 0 0 0 0 0 -2.2021 4.9669 -1.8265 C 0 0 0 0 0 0 -3.0047 5.4429 -2.8813 C 0 0 0 0 0 0 -3.1846 6.8253 -3.0629 C 0 0 0 0 0 0 -2.5522 7.7309 -2.1934 C 0 0 0 0 0 0 -1.7514 7.2533 -1.1383 C 0 0 0 0 0 0 -0.7667 6.3190 1.3056 O 0 0 0 0 0 0 0.3623 -0.5508 3.0663 C 0 0 0 0 0 0 1.7532 0.2729 4.8998 C 0 0 0 0 0 0 2.3085 2.6699 1.5834 H 0 0 0 0 0 0 3.0114 1.3761 2.5176 H 0 0 0 0 0 0 1.7962 1.0303 1.2886 H 0 0 0 0 0 0 0.6536 3.2032 4.9027 H 0 0 0 0 0 0 2.3551 2.8750 4.5585 H 0 0 0 0 0 0 1.4796 4.0054 3.5846 H 0 0 0 0 0 0 -1.1631 2.4996 3.1383 H 0 0 0 0 0 0 -0.6808 1.6144 1.6982 H 0 0 0 0 0 0 1.6465 6.6421 1.1916 H 0 0 0 0 0 0 3.9613 6.4051 0.3853 H 0 0 0 0 0 0 4.4776 4.9179 -1.5403 H 0 0 0 0 0 0 2.6464 3.6691 -2.6677 H 0 0 0 0 0 0 0.3199 3.8899 -1.8781 H 0 0 0 0 0 0 -2.0781 3.8990 -1.7314 H 0 0 0 0 0 0 -3.4806 4.7469 -3.5575 H 0 0 0 0 0 0 -3.7970 7.1916 -3.8749 H 0 0 0 0 0 0 -2.6742 8.7947 -2.3412 H 0 0 0 0 0 0 -1.2563 7.9733 -0.5016 H 0 0 0 0 0 0 -1.6914 6.4413 1.4617 H 0 0 0 0 0 0 1.2119 -0.8828 2.4674 H 0 0 0 0 0 0 0.0697 -1.3918 3.6976 H 0 0 0 0 0 0 -0.4764 -0.3703 2.3953 H 0 0 0 0 0 0 1.8359 1.0113 5.6976 H 0 0 0 0 0 0 1.5135 -0.6706 5.3932 H 0 0 0 0 0 0 2.7340 0.1563 4.4374 H 0 0 0 0 0 0 0.7061 0.6337 3.9025 N 0 3 0 0 0 0 -0.1183 0.8108 4.4629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 49 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 21 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 49 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04215639 > 73.6334 > 8.46964e-05 > 1 > ZINC04215639-3544 $$$$ ZINC04216118 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.7252 1.2252 -0.8396 C 0 0 0 0 0 0 -1.4128 -0.0321 -0.0117 C 0 0 0 0 0 0 0.4293 -1.0195 1.3319 C 0 0 0 0 0 0 0.4650 -0.0952 2.5600 C 0 0 0 0 0 0 0.5998 -0.9337 -1.1390 C 0 0 0 0 0 0 2.0782 -0.6238 -1.2830 C 0 0 0 0 0 0 3.0515 -1.6250 -1.0745 C 0 0 0 0 0 0 4.4201 -1.3170 -1.2052 C 0 0 0 0 0 0 4.8299 -0.0121 -1.5420 C 0 0 0 0 0 0 3.8610 0.9880 -1.7496 C 0 0 0 0 0 0 2.4877 0.6820 -1.6271 C 0 0 0 0 0 0 4.3119 2.3514 -2.0996 C 0 0 0 0 0 0 3.4964 3.2608 -2.2685 O 0 0 0 0 0 0 5.7733 2.5509 -2.2187 C 0 0 0 0 0 0 6.6195 1.5106 -1.9947 C 0 0 0 0 0 0 6.1717 0.2493 -1.6666 O 0 0 0 0 0 0 8.0801 1.5818 -2.1673 C 0 0 0 0 0 0 8.6520 2.0550 -3.3689 C 0 0 0 0 0 0 10.0525 2.0995 -3.5137 C 0 0 0 0 0 0 10.8840 1.6640 -2.4636 C 0 0 0 0 0 0 10.3157 1.1790 -1.2696 C 0 0 0 0 0 0 8.9153 1.1339 -1.1228 C 0 0 0 0 0 0 6.2069 3.9690 -2.5815 C 0 0 0 0 0 0 -1.2509 2.1135 -0.4194 H 0 0 0 0 0 0 -1.4092 1.1365 -1.8793 H 0 0 0 0 0 0 -2.8000 1.4147 -0.8526 H 0 0 0 0 0 0 -1.9262 -0.9022 -0.4260 H 0 0 0 0 0 0 -1.8387 0.1168 0.9812 H 0 0 0 0 0 0 -0.2466 -1.8600 1.5017 H 0 0 0 0 0 0 1.4249 -1.4530 1.2270 H 0 0 0 0 0 0 -0.5106 0.3278 2.8005 H 0 0 0 0 0 0 0.7943 -0.6476 3.4418 H 0 0 0 0 0 0 1.1650 0.7303 2.4224 H 0 0 0 0 0 0 0.4254 -2.0115 -1.1251 H 0 0 0 0 0 0 0.1037 -0.5588 -2.0352 H 0 0 0 0 0 0 2.7668 -2.6374 -0.8233 H 0 0 0 0 0 0 5.1665 -2.0849 -1.0535 H 0 0 0 0 0 0 1.7588 1.4605 -1.8098 H 0 0 0 0 0 0 8.0227 2.3820 -4.1839 H 0 0 0 0 0 0 10.4904 2.4648 -4.4317 H 0 0 0 0 0 0 11.9586 1.6977 -2.5760 H 0 0 0 0 0 0 10.9554 0.8400 -0.4674 H 0 0 0 0 0 0 8.4852 0.7570 -0.2063 H 0 0 0 0 0 0 6.0031 4.1685 -3.6337 H 0 0 0 0 0 0 5.6633 4.7048 -1.9873 H 0 0 0 0 0 0 7.2661 4.1424 -2.3963 H 0 0 0 0 0 0 0.0491 -0.2961 0.0865 N 0 3 0 0 0 0 0.5075 0.6035 0.1402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 47 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 47 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04216118 > 45.8349 > 0.000108739 > 1 > ZINC04216118-3545 $$$$ ZINC04216270 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.0093 -0.7596 9.2648 C 0 0 0 0 0 0 0.3322 0.6039 9.1930 C 0 0 0 0 0 0 0.8284 1.1447 7.9909 C 0 0 0 0 0 0 0.9879 0.3262 6.8490 C 0 0 0 0 0 0 0.6420 -1.0425 6.9315 C 0 0 0 0 0 0 0.1456 -1.5824 8.1335 C 0 0 0 0 0 0 1.5320 0.9263 5.5508 C 0 0 0 0 0 0 2.6786 0.1066 4.9475 C 0 0 0 0 0 0 2.4505 -0.9009 3.9791 C 0 0 0 0 0 0 3.5261 -1.6394 3.4489 C 0 0 0 0 0 0 4.8401 -1.3819 3.8815 C 0 0 0 0 0 0 5.0775 -0.3881 4.8489 C 0 0 0 0 0 0 4.0023 0.3502 5.3800 C 0 0 0 0 0 0 0.4510 1.3065 4.5651 C 0 0 0 0 0 0 0.4202 2.5224 3.9382 N 0 0 0 0 0 0 -0.6632 2.3985 3.1870 C 0 0 0 0 0 0 -1.2938 1.2105 3.3078 O 0 0 0 0 0 0 -0.5445 0.4822 4.2391 N 0 0 0 0 0 0 -1.2251 3.4132 2.2465 C 0 0 0 0 0 0 -1.2037 2.9178 0.7878 C 0 0 0 0 0 0 -1.8260 3.9506 -0.1680 C 0 0 0 0 0 0 -3.2330 4.8602 1.6510 C 0 0 0 0 0 0 -2.6457 3.8503 2.6524 C 0 0 0 0 0 0 -0.3875 -1.1756 10.1877 H 0 0 0 0 0 0 0.2157 1.2337 10.0635 H 0 0 0 0 0 0 1.0876 2.1930 7.9553 H 0 0 0 0 0 0 0.7538 -1.6871 6.0716 H 0 0 0 0 0 0 -0.1147 -2.6298 8.1880 H 0 0 0 0 0 0 1.9934 1.8715 5.8394 H 0 0 0 0 0 0 1.4503 -1.1283 3.6407 H 0 0 0 0 0 0 3.3430 -2.4104 2.7142 H 0 0 0 0 0 0 5.6649 -1.9522 3.4784 H 0 0 0 0 0 0 6.0854 -0.1967 5.1888 H 0 0 0 0 0 0 4.2014 1.1019 6.1306 H 0 0 0 0 0 0 -0.5742 4.2871 2.3128 H 0 0 0 0 0 0 -1.7407 1.9701 0.7114 H 0 0 0 0 0 0 -0.1757 2.7031 0.4883 H 0 0 0 0 0 0 -1.2014 4.8452 -0.2120 H 0 0 0 0 0 0 -1.8649 3.5476 -1.1817 H 0 0 0 0 0 0 -2.6752 5.7981 1.6931 H 0 0 0 0 0 0 -4.2638 5.0984 1.9196 H 0 0 0 0 0 0 -2.6238 4.2860 3.6535 H 0 0 0 0 0 0 -3.2959 2.9758 2.7220 H 0 0 0 0 0 0 -3.1933 4.3234 0.2690 N 0 3 0 0 0 0 -3.7891 3.5071 0.2164 H 0 0 0 0 0 0 -3.5634 5.0199 -0.3656 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 44 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 1 44 1 M END > ZINC04216270 > 64.1004 > 8.90727e-05 > 1 > ZINC04216270-3546 $$$$ ZINC04216669 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.3797 -3.4198 1.6331 C 0 0 0 0 0 0 -6.5888 -4.1031 0.5007 C 0 0 0 0 0 0 -7.8118 -3.2920 -1.5268 C 0 0 0 0 0 0 -8.2203 -4.6607 -2.0974 C 0 0 0 0 0 0 -5.9351 -1.9605 -0.6360 C 0 0 0 0 0 0 -4.4771 -1.9487 -0.1100 C 0 0 0 0 0 0 -3.9757 -0.5888 0.0585 N 0 0 0 0 0 0 -4.4173 0.2395 1.0156 C 0 0 0 0 0 0 -5.3333 -0.0781 1.7688 O 0 0 0 0 0 0 -3.8235 1.6106 1.0513 C 0 0 0 0 0 0 -4.7035 2.7078 1.0502 C 0 0 0 0 0 0 -4.3050 3.9888 1.0441 N 0 0 0 0 0 0 -2.9883 4.2605 1.0850 C 0 0 0 0 0 0 -2.0082 3.2426 1.1472 C 0 0 0 0 0 0 -2.4344 1.8898 1.1484 C 0 0 0 0 0 0 -1.4515 0.8696 1.2462 C 0 0 0 0 0 0 -0.0818 1.1885 1.3234 C 0 0 0 0 0 0 0.3291 2.5315 1.3039 C 0 0 0 0 0 0 -0.6305 3.5556 1.2210 C 0 0 0 0 0 0 -2.6667 5.7012 1.0754 C 0 0 0 0 0 0 -2.7883 6.4360 2.2747 C 0 0 0 0 0 0 -2.4773 7.8081 2.3204 C 0 0 0 0 0 0 -2.0412 8.4653 1.1565 C 0 0 0 0 0 0 -1.9235 7.7504 -0.0494 C 0 0 0 0 0 0 -2.2370 6.3746 -0.0979 C 0 0 0 0 0 0 -2.1146 5.6357 -1.4194 C 0 0 0 0 0 0 -8.4135 -3.2125 1.3572 H 0 0 0 0 0 0 -7.4136 -4.0661 2.5116 H 0 0 0 0 0 0 -6.9212 -2.4846 1.9580 H 0 0 0 0 0 0 -7.0162 -5.0882 0.3150 H 0 0 0 0 0 0 -5.5788 -4.3151 0.8520 H 0 0 0 0 0 0 -8.6121 -2.8848 -0.9070 H 0 0 0 0 0 0 -7.7185 -2.6083 -2.3728 H 0 0 0 0 0 0 -9.0974 -4.5549 -2.7384 H 0 0 0 0 0 0 -7.4312 -5.1019 -2.7078 H 0 0 0 0 0 0 -8.4930 -5.3762 -1.3214 H 0 0 0 0 0 0 -6.5929 -1.3544 -0.0120 H 0 0 0 0 0 0 -5.9344 -1.4719 -1.6119 H 0 0 0 0 0 0 -3.8145 -2.4782 -0.7956 H 0 0 0 0 0 0 -4.3930 -2.4462 0.8575 H 0 0 0 0 0 0 -3.2400 -0.2573 -0.5512 H 0 0 0 0 0 0 -5.7733 2.5562 1.0154 H 0 0 0 0 0 0 -1.7222 -0.1710 1.3037 H 0 0 0 0 0 0 0.6584 0.4052 1.4106 H 0 0 0 0 0 0 1.3809 2.7794 1.3692 H 0 0 0 0 0 0 -0.2991 4.5852 1.2256 H 0 0 0 0 0 0 -3.1273 5.9342 3.1694 H 0 0 0 0 0 0 -2.5761 8.3556 3.2467 H 0 0 0 0 0 0 -1.8034 9.5191 1.1870 H 0 0 0 0 0 0 -1.5952 8.2689 -0.9389 H 0 0 0 0 0 0 -3.0436 5.1134 -1.6505 H 0 0 0 0 0 0 -1.9056 6.3212 -2.2411 H 0 0 0 0 0 0 -1.3068 4.9053 -1.3757 H 0 0 0 0 0 0 -6.5238 -3.3239 -0.7750 N 0 3 0 0 0 0 -5.8852 -3.8296 -1.3737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 54 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04216669 > 8.87022 > 9.23793e-05 > 1 > ZINC04216669-3547 $$$$ ZINC04217195 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -5.1977 8.9731 -2.5656 C 0 0 0 0 0 0 -4.6435 7.6188 -2.2973 C 0 0 0 0 0 0 -3.3939 7.1948 -2.5043 N 0 0 0 0 0 0 -3.3744 5.8814 -2.1096 N 0 0 0 0 0 0 -4.6098 5.6034 -1.6701 C 0 0 0 0 0 0 -5.4598 6.6579 -1.7948 O 0 0 0 0 0 0 -5.1193 4.2552 -1.1871 C 0 0 0 0 0 0 -3.8824 3.3971 -0.7555 C 0 0 0 0 0 0 -3.0830 2.7658 -1.9293 C 0 0 0 0 0 0 -1.0667 1.3809 -2.4293 C 0 0 0 0 0 0 0.3993 1.7213 -2.7896 C 0 0 0 0 0 0 1.1791 2.0313 -1.4918 C 0 0 0 0 0 0 0.5145 3.2238 -0.7589 C 0 0 0 0 0 0 -0.7647 3.6587 -1.5117 C 0 0 0 0 0 0 -0.3542 4.1227 -2.9338 C 0 0 0 0 0 0 0.3869 2.9849 -3.6751 C 0 0 0 0 0 0 -5.8577 3.4709 -2.2977 C 0 0 0 0 0 0 -5.8842 3.9064 -3.6479 C 0 0 0 0 0 0 -6.5369 3.1443 -4.6356 C 0 0 0 0 0 0 -7.1718 1.9371 -4.2934 C 0 0 0 0 0 0 -7.1558 1.4917 -2.9599 C 0 0 0 0 0 0 -6.5021 2.2516 -1.9718 C 0 0 0 0 0 0 -6.0620 4.5107 0.0142 C 0 0 0 0 0 0 -5.5838 4.5361 1.3503 C 0 0 0 0 0 0 -6.4577 4.7839 2.4267 C 0 0 0 0 0 0 -7.8227 5.0213 2.1896 C 0 0 0 0 0 0 -8.3120 5.0197 0.8722 C 0 0 0 0 0 0 -7.4389 4.7728 -0.2037 C 0 0 0 0 0 0 -5.9351 8.9218 -3.3662 H 0 0 0 0 0 0 -5.6767 9.3646 -1.6684 H 0 0 0 0 0 0 -4.4010 9.6546 -2.8641 H 0 0 0 0 0 0 -4.2269 2.5705 -0.1325 H 0 0 0 0 0 0 -3.2368 3.9974 -0.1155 H 0 0 0 0 0 0 -3.1063 3.3877 -2.8238 H 0 0 0 0 0 0 -3.5871 1.8402 -2.2148 H 0 0 0 0 0 0 -1.6351 1.2415 -3.3514 H 0 0 0 0 0 0 -1.1208 0.4352 -1.8878 H 0 0 0 0 0 0 0.8660 0.8920 -3.3252 H 0 0 0 0 0 0 1.2047 1.1523 -0.8453 H 0 0 0 0 0 0 2.2205 2.2651 -1.7219 H 0 0 0 0 0 0 0.2900 2.9576 0.2753 H 0 0 0 0 0 0 1.2139 4.0607 -0.7048 H 0 0 0 0 0 0 -1.2341 4.4831 -0.9742 H 0 0 0 0 0 0 -1.2195 4.4543 -3.5090 H 0 0 0 0 0 0 0.2937 4.9985 -2.8642 H 0 0 0 0 0 0 1.4079 3.2903 -3.9123 H 0 0 0 0 0 0 -0.0960 2.7810 -4.6325 H 0 0 0 0 0 0 -5.4134 4.8285 -3.9588 H 0 0 0 0 0 0 -6.5592 3.4904 -5.6599 H 0 0 0 0 0 0 -7.6817 1.3591 -5.0519 H 0 0 0 0 0 0 -7.6571 0.5711 -2.6944 H 0 0 0 0 0 0 -6.5163 1.8981 -0.9499 H 0 0 0 0 0 0 -4.5439 4.3797 1.5878 H 0 0 0 0 0 0 -6.0816 4.8002 3.4401 H 0 0 0 0 0 0 -8.4928 5.2146 3.0158 H 0 0 0 0 0 0 -9.3590 5.2141 0.6857 H 0 0 0 0 0 0 -7.8438 4.7939 -1.2062 H 0 0 0 0 0 0 -1.6667 2.4648 -1.5866 N 0 3 1 0 0 0 -1.6791 2.0876 -0.6501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 58 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 58 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 58 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04217195 > 58_S_14_10_9_59 > 92.9447 > 8.68457e-05 > 1 > 58_S_14_10_9_59 > 58_S_14_10_9_59 > ZINC04217195-3548 $$$$ ZINC04217228 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -9.6634 4.6509 -3.4767 C 0 0 0 0 0 0 -9.2990 3.7540 -2.4562 C 0 0 0 0 0 0 -8.2646 4.0879 -1.5615 C 0 0 0 0 0 0 -7.5808 5.3158 -1.6755 C 0 0 0 0 0 0 -7.9576 6.2170 -2.7042 C 0 0 0 0 0 0 -8.9932 5.8820 -3.5984 C 0 0 0 0 0 0 -6.5800 5.5566 -0.7602 O 0 0 0 0 0 0 -5.7642 6.7041 -0.9429 C 0 0 0 0 0 0 -4.6733 6.6219 0.1358 C 0 0 0 0 0 0 -3.1035 4.9933 -0.9130 C 0 0 0 0 0 0 -2.7014 3.5108 -0.9266 C 0 0 0 0 0 0 -2.1337 3.0506 0.4361 C 0 0 0 0 0 0 -3.0816 3.4598 1.5872 C 0 0 0 0 0 0 -3.4739 4.9435 1.5135 C 0 0 0 0 0 0 -1.8717 1.6012 0.4467 N 0 0 0 0 0 0 -0.6017 1.0187 0.6327 C 0 0 0 0 0 0 0.6683 1.5886 0.8419 C 0 0 0 0 0 0 1.7605 0.7015 0.9942 C 0 0 0 0 0 0 1.5722 -0.7041 0.9368 C 0 0 0 0 0 0 0.2870 -1.2550 0.7258 C 0 0 0 0 0 0 -0.7758 -0.3504 0.5784 C 0 0 0 0 0 0 -2.1332 -0.5719 0.3631 N 0 0 0 0 0 0 -2.5610 -1.4804 0.2795 H 0 0 0 0 0 0 -2.7768 0.5999 0.2868 C 0 0 0 0 0 0 -3.9826 0.7439 0.1033 O 0 0 0 0 0 0 -10.4597 4.3962 -4.1626 H 0 0 0 0 0 0 -9.8160 2.8096 -2.3588 H 0 0 0 0 0 0 -7.9991 3.3885 -0.7818 H 0 0 0 0 0 0 -7.4814 7.1765 -2.8346 H 0 0 0 0 0 0 -9.2800 6.5718 -4.3798 H 0 0 0 0 0 0 -6.3457 7.6201 -0.8241 H 0 0 0 0 0 0 -5.3233 6.7112 -1.9409 H 0 0 0 0 0 0 -5.1486 6.8408 1.0937 H 0 0 0 0 0 0 -3.9125 7.3899 -0.0137 H 0 0 0 0 0 0 -2.2185 5.6224 -0.7995 H 0 0 0 0 0 0 -3.5433 5.2423 -1.8791 H 0 0 0 0 0 0 -1.9641 3.3348 -1.7121 H 0 0 0 0 0 0 -3.5759 2.9194 -1.2027 H 0 0 0 0 0 0 -1.1914 3.5758 0.5893 H 0 0 0 0 0 0 -3.9937 2.8611 1.5695 H 0 0 0 0 0 0 -2.6081 3.2503 2.5482 H 0 0 0 0 0 0 -2.6036 5.5762 1.6982 H 0 0 0 0 0 0 -4.1913 5.1554 2.3085 H 0 0 0 0 0 0 0.8228 2.6556 0.8875 H 0 0 0 0 0 0 2.7532 1.0976 1.1568 H 0 0 0 0 0 0 2.4215 -1.3625 1.0560 H 0 0 0 0 0 0 0.1371 -2.3244 0.6814 H 0 0 0 0 0 0 -4.0645 5.2656 0.1886 N 0 3 0 0 0 0 -4.8434 4.6261 0.0618 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 48 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04217228 > 67.1336 > 7.65918e-05 > 1 > ZINC04217228-3549 $$$$ ZINC04217269 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.5790 -3.5008 -0.6837 C 0 0 0 0 0 0 9.9009 -3.3400 -1.9049 C 0 0 0 0 0 0 8.8662 -2.3918 -2.0157 C 0 0 0 0 0 0 8.4932 -1.5921 -0.9097 C 0 0 0 0 0 0 9.1855 -1.7633 0.3144 C 0 0 0 0 0 0 10.2210 -2.7120 0.4244 C 0 0 0 0 0 0 7.3625 -0.5763 -1.0828 C 0 0 0 0 0 0 7.2211 0.4360 0.0761 C 0 0 0 0 0 0 6.0325 1.3969 -0.1314 C 0 0 0 0 0 0 4.8335 -0.3196 -1.4295 C 0 0 0 0 0 0 6.0113 -1.2983 -1.2529 C 0 0 0 0 0 0 3.5910 1.5901 -0.4337 C 0 0 0 0 0 0 2.2497 0.9092 -0.1099 C 0 0 0 0 0 0 1.0523 1.8842 -0.1354 C 0 0 0 0 0 0 -0.2830 1.2039 0.2046 C 0 0 0 0 0 0 -0.2827 0.0027 0.4725 O 0 0 0 0 0 0 -1.5163 2.0420 0.1937 C 0 0 0 0 0 0 -1.4866 3.4252 -0.1133 C 0 0 0 0 0 0 -2.6763 4.1818 -0.1121 C 0 0 0 0 0 0 -3.9050 3.5698 0.1945 C 0 0 0 0 0 0 -3.9461 2.1981 0.5007 C 0 0 0 0 0 0 -2.7589 1.4388 0.5004 C 0 0 0 0 0 0 -5.0432 4.3003 0.1945 F 0 0 0 0 0 0 7.5797 0.1804 -2.2514 O 0 0 0 0 0 0 11.3746 -4.2280 -0.5976 H 0 0 0 0 0 0 10.1766 -3.9457 -2.7571 H 0 0 0 0 0 0 8.3573 -2.2849 -2.9636 H 0 0 0 0 0 0 8.9530 -1.1800 1.1912 H 0 0 0 0 0 0 10.7467 -2.8365 1.3610 H 0 0 0 0 0 0 8.1427 1.0101 0.1903 H 0 0 0 0 0 0 7.0687 -0.0914 1.0187 H 0 0 0 0 0 0 6.2144 2.0362 -0.9979 H 0 0 0 0 0 0 5.9628 2.0609 0.7316 H 0 0 0 0 0 0 3.9138 -0.8995 -1.5023 H 0 0 0 0 0 0 4.9371 0.2120 -2.3777 H 0 0 0 0 0 0 6.0483 -1.9675 -2.1145 H 0 0 0 0 0 0 5.8312 -1.9414 -0.3896 H 0 0 0 0 0 0 3.5689 2.0322 -1.4321 H 0 0 0 0 0 0 3.7208 2.4203 0.2634 H 0 0 0 0 0 0 2.3044 0.4431 0.8760 H 0 0 0 0 0 0 2.0482 0.1048 -0.8186 H 0 0 0 0 0 0 0.9604 2.3365 -1.1232 H 0 0 0 0 0 0 1.2105 2.6923 0.5791 H 0 0 0 0 0 0 -0.5653 3.9329 -0.3538 H 0 0 0 0 0 0 -2.6555 5.2363 -0.3461 H 0 0 0 0 0 0 -4.8922 1.7319 0.7356 H 0 0 0 0 0 0 -2.8115 0.3849 0.7386 H 0 0 0 0 0 0 8.5177 0.2078 -2.4083 H 0 0 0 0 0 0 4.7494 0.6624 -0.3113 N 0 3 0 0 0 0 4.6019 0.1328 0.5373 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 49 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04217269 > 44.7792 > 8.6841e-05 > 1 > ZINC04217269-3550 $$$$ ZINC04217279 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.2186 5.2493 5.8182 C 0 0 0 0 0 0 1.8871 4.4424 4.7028 C 0 0 0 0 0 0 1.0723 4.4933 3.5436 O 0 0 0 0 0 0 1.4856 3.8960 2.4174 C 0 0 0 0 0 0 2.4904 3.1929 2.3169 O 0 0 0 0 0 0 0.5125 4.1009 1.2272 C 0 0 0 0 0 0 1.0463 3.4435 -0.0825 C 0 0 0 0 0 0 1.0791 1.8989 -0.0733 C 0 0 0 0 0 0 -0.7272 1.8543 1.5873 C 0 0 0 0 0 0 -0.8350 3.3914 1.5459 C 0 0 0 0 0 0 -0.2188 -0.1711 0.2379 C 0 0 0 0 0 0 -1.6221 -0.7933 0.1104 C 0 0 0 0 0 0 -1.5428 -2.3015 0.0038 C 0 0 0 0 0 0 -1.4824 -2.9211 -1.2631 C 0 0 0 0 0 0 -1.3954 -4.3232 -1.3597 C 0 0 0 0 0 0 -1.3689 -5.1105 -0.1930 C 0 0 0 0 0 0 -1.4317 -4.4960 1.0719 C 0 0 0 0 0 0 -1.5188 -3.0941 1.1718 C 0 0 0 0 0 0 0.3438 5.6175 0.9917 C 0 0 0 0 0 0 1.4403 6.3787 0.5136 C 0 0 0 0 0 0 1.3203 7.7626 0.2868 C 0 0 0 0 0 0 0.1012 8.4145 0.5387 C 0 0 0 0 0 0 -0.9946 7.6800 1.0241 C 0 0 0 0 0 0 -0.8757 6.2954 1.2515 C 0 0 0 0 0 0 1.0877 6.2912 5.5238 H 0 0 0 0 0 0 0.2376 4.8443 6.0670 H 0 0 0 0 0 0 1.8250 5.2346 6.7242 H 0 0 0 0 0 0 2.0262 3.4068 5.0164 H 0 0 0 0 0 0 2.8732 4.8545 4.4820 H 0 0 0 0 0 0 2.0524 3.8009 -0.3075 H 0 0 0 0 0 0 0.4304 3.7776 -0.9192 H 0 0 0 0 0 0 1.8461 1.5223 0.6048 H 0 0 0 0 0 0 1.3702 1.5541 -1.0672 H 0 0 0 0 0 0 -1.7128 1.4498 1.8184 H 0 0 0 0 0 0 -0.0695 1.5329 2.3977 H 0 0 0 0 0 0 -1.2333 3.7415 2.5008 H 0 0 0 0 0 0 -1.5790 3.6623 0.7950 H 0 0 0 0 0 0 0.3649 -0.4937 -0.6268 H 0 0 0 0 0 0 0.2973 -0.5688 1.1143 H 0 0 0 0 0 0 -2.2504 -0.5522 0.9682 H 0 0 0 0 0 0 -2.1391 -0.4065 -0.7694 H 0 0 0 0 0 0 -1.5066 -2.3354 -2.1710 H 0 0 0 0 0 0 -1.3530 -4.7997 -2.3293 H 0 0 0 0 0 0 -1.3057 -6.1872 -0.2686 H 0 0 0 0 0 0 -1.4170 -5.1048 1.9652 H 0 0 0 0 0 0 -1.5711 -2.6422 2.1520 H 0 0 0 0 0 0 2.3985 5.9165 0.3253 H 0 0 0 0 0 0 2.1672 8.3287 -0.0753 H 0 0 0 0 0 0 0.0094 9.4782 0.3684 H 0 0 0 0 0 0 -1.9284 8.1850 1.2282 H 0 0 0 0 0 0 -1.7450 5.7879 1.6389 H 0 0 0 0 0 0 -0.2388 1.3158 0.2893 N 0 3 0 0 0 0 -0.8859 1.6182 -0.4266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 52 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04217279 > 42.033 > 5.61022e-05 > 1 > ZINC04217279-3551 $$$$ ZINC04217335 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.2941 1.3564 4.9646 C 0 0 0 0 0 0 1.0839 1.1046 3.5862 O 0 0 0 0 0 0 1.6722 1.8945 2.6726 C 0 0 0 0 0 0 2.4316 2.8204 2.9646 O 0 0 0 0 0 0 1.3223 1.5050 1.2686 C 0 0 0 0 0 0 1.0369 0.1454 0.9870 C 0 0 0 0 0 0 0.7295 -0.2766 -0.3200 C 0 0 0 0 0 0 0.6973 0.6555 -1.3707 C 0 0 0 0 0 0 0.9680 2.0109 -1.1110 C 0 0 0 0 0 0 1.2803 2.4465 0.1973 C 0 0 0 0 0 0 1.5047 3.9053 0.3936 C 0 0 0 0 0 0 0.6128 4.6250 0.8410 O 0 0 0 0 0 0 2.8458 4.4502 0.0126 C 0 0 0 0 0 0 3.9280 3.6099 -0.3414 C 0 0 0 0 0 0 5.1840 4.1548 -0.6744 C 0 0 0 0 0 0 5.3850 5.5574 -0.6566 C 0 0 0 0 0 0 4.3035 6.3929 -0.3166 C 0 0 0 0 0 0 3.0497 5.8478 0.0185 C 0 0 0 0 0 0 6.5802 6.1759 -0.9499 O 0 0 0 0 0 0 7.7334 5.3634 -1.1128 C 0 0 0 0 0 0 8.9180 6.3338 -1.2342 C 0 0 0 0 0 0 9.6245 8.6054 -0.5425 C 0 0 0 0 0 0 9.4373 9.7090 0.5133 C 0 0 0 0 0 0 9.8587 9.2217 1.9061 C 0 0 0 0 0 0 9.1154 7.9268 2.2606 C 0 0 0 0 0 0 9.3110 6.8575 1.1718 C 0 0 0 0 0 0 2.3515 1.2732 5.2187 H 0 0 0 0 0 0 0.9486 2.3555 5.2337 H 0 0 0 0 0 0 0.7414 0.6324 5.5631 H 0 0 0 0 0 0 1.0586 -0.5951 1.7746 H 0 0 0 0 0 0 0.5135 -1.3178 -0.5149 H 0 0 0 0 0 0 0.4520 0.3322 -2.3726 H 0 0 0 0 0 0 0.9191 2.7236 -1.9229 H 0 0 0 0 0 0 3.8091 2.5352 -0.3534 H 0 0 0 0 0 0 5.9689 3.4630 -0.9396 H 0 0 0 0 0 0 4.4277 7.4660 -0.3047 H 0 0 0 0 0 0 2.2372 6.5107 0.2858 H 0 0 0 0 0 0 7.8660 4.6969 -0.2591 H 0 0 0 0 0 0 7.6519 4.7483 -2.0107 H 0 0 0 0 0 0 9.8674 5.7954 -1.2356 H 0 0 0 0 0 0 8.8395 6.8218 -2.2074 H 0 0 0 0 0 0 10.6860 8.3817 -0.6665 H 0 0 0 0 0 0 9.2672 8.9738 -1.5059 H 0 0 0 0 0 0 8.3953 10.0333 0.5354 H 0 0 0 0 0 0 10.0206 10.5898 0.2384 H 0 0 0 0 0 0 9.6544 9.9911 2.6532 H 0 0 0 0 0 0 10.9367 9.0514 1.9307 H 0 0 0 0 0 0 8.0522 8.1356 2.3938 H 0 0 0 0 0 0 9.4703 7.5493 3.2214 H 0 0 0 0 0 0 8.7347 5.9731 1.4452 H 0 0 0 0 0 0 10.3583 6.5505 1.1364 H 0 0 0 0 0 0 8.8907 7.3671 -0.1634 N 0 3 0 0 0 0 7.9141 7.6287 -0.0814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04217335 > 61.5946 > 7.32464e-05 > 1 > ZINC04217335-3552 $$$$ ZINC04217400 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.2801 3.7786 0.3170 C 0 0 0 0 0 0 4.0458 2.0754 0.1394 C 0 0 0 0 0 0 1.7107 1.3603 0.4714 C 0 0 0 0 0 0 0.3375 1.4606 -0.1014 C 0 0 0 0 0 0 -0.3291 0.8147 -1.1054 C 0 0 0 0 0 0 -1.6093 1.4306 -1.1910 C 0 0 0 0 0 0 -1.6332 2.4042 -0.2322 C 0 0 0 0 0 0 -0.4564 2.4144 0.4503 O 0 0 0 0 0 0 -2.6281 3.4349 0.1821 C 0 0 0 0 0 0 -2.0100 5.0629 -0.3300 S 0 0 0 0 0 0 -3.1755 6.1276 0.5607 C 0 0 0 0 0 0 -2.8598 7.6151 0.3333 C 0 0 0 0 0 0 -3.6806 8.4779 1.1761 N 0 0 0 0 0 0 -3.4634 8.6693 2.4833 C 0 0 0 0 0 0 -2.5741 8.0913 3.1031 O 0 0 0 0 0 0 -4.4361 9.5647 3.1839 C 0 0 0 0 0 0 -4.9835 10.7046 2.5580 C 0 0 0 0 0 0 -5.8793 11.5107 3.2825 C 0 0 0 0 0 0 -6.2018 11.1668 4.6113 C 0 0 0 0 0 0 -5.6544 10.0721 5.2154 N 0 3 0 0 0 0 -4.7818 9.2870 4.5229 C 0 0 0 0 0 0 -5.9621 9.7807 6.4258 O 0 5 0 0 0 0 2.2860 3.8827 1.4034 H 0 0 0 0 0 0 2.9953 4.4940 -0.0917 H 0 0 0 0 0 0 1.2977 4.0834 -0.0459 H 0 0 0 0 0 0 4.3028 1.0906 -0.2547 H 0 0 0 0 0 0 4.6947 2.8005 -0.3549 H 0 0 0 0 0 0 4.2808 2.0850 1.2054 H 0 0 0 0 0 0 1.6724 1.4473 1.5590 H 0 0 0 0 0 0 2.1008 0.3638 0.2573 H 0 0 0 0 0 0 0.0483 0.0059 -1.7163 H 0 0 0 0 0 0 -2.4123 1.2001 -1.8781 H 0 0 0 0 0 0 -3.6001 3.2457 -0.2747 H 0 0 0 0 0 0 -2.7613 3.4121 1.2643 H 0 0 0 0 0 0 -4.1927 5.8992 0.2401 H 0 0 0 0 0 0 -3.1102 5.8809 1.6214 H 0 0 0 0 0 0 -1.8051 7.8104 0.5382 H 0 0 0 0 0 0 -3.0257 7.8779 -0.7119 H 0 0 0 0 0 0 -4.4695 8.9453 0.7578 H 0 0 0 0 0 0 -4.7132 10.9749 1.5466 H 0 0 0 0 0 0 -6.3153 12.3928 2.8351 H 0 0 0 0 0 0 -6.8760 11.7237 5.2462 H 0 0 0 0 0 0 -4.3938 8.4532 5.0899 H 0 0 0 0 0 0 2.6169 2.3913 -0.0977 N 0 3 0 0 0 0 2.4681 2.3546 -1.0976 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 44 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 44 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 44 45 1 0 0 0 M CHG 3 20 1 22 -1 44 1 M END > ZINC04217400 > -7.03885 > 8.18626e-05 > 1 > ZINC04217400-3553 $$$$ ZINC04217435 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 9.1400 4.2314 2.2657 C 0 0 0 0 0 0 8.0929 3.2415 1.7231 C 0 0 0 0 0 0 6.8024 4.8630 0.2990 C 0 0 0 0 0 0 5.6167 4.9454 1.2754 C 0 0 0 0 0 0 8.5612 3.4640 -0.7366 C 0 0 0 0 0 0 8.9853 2.0121 -1.0156 C 0 0 0 0 0 0 7.7949 1.2977 -1.3055 O 0 0 0 0 0 0 7.7455 -0.0085 -0.8782 C 0 0 0 0 0 0 8.8192 -0.8942 -1.1314 C 0 0 0 0 0 0 8.7562 -2.2322 -0.7020 C 0 0 0 0 0 0 7.6208 -2.6979 -0.0166 C 0 0 0 0 0 0 6.5427 -1.8277 0.2302 C 0 0 0 0 0 0 6.5861 -0.4828 -0.2087 C 0 0 0 0 0 0 5.4363 0.4399 0.0924 C 0 0 0 0 0 0 5.6556 1.6110 0.4217 O 0 0 0 0 0 0 4.2168 -0.1017 -0.0584 N 0 0 0 0 0 0 2.9466 0.4914 0.1690 C 0 0 0 0 0 0 1.8725 -0.3678 0.4860 C 0 0 0 0 0 0 0.5828 0.1531 0.7050 C 0 0 0 0 0 0 0.3532 1.5373 0.5975 C 0 0 0 0 0 0 1.4139 2.4000 0.2642 C 0 0 0 0 0 0 2.7051 1.8815 0.0456 C 0 0 0 0 0 0 10.0318 4.2801 1.6414 H 0 0 0 0 0 0 8.7400 5.2404 2.3673 H 0 0 0 0 0 0 9.4687 3.9232 3.2593 H 0 0 0 0 0 0 7.2638 3.1687 2.4277 H 0 0 0 0 0 0 8.5151 2.2370 1.7114 H 0 0 0 0 0 0 7.4716 5.7111 0.4510 H 0 0 0 0 0 0 6.4013 4.9730 -0.7100 H 0 0 0 0 0 0 5.9377 5.0026 2.3156 H 0 0 0 0 0 0 5.0283 5.8434 1.0819 H 0 0 0 0 0 0 4.9438 4.0935 1.1725 H 0 0 0 0 0 0 9.4347 4.0864 -0.5424 H 0 0 0 0 0 0 8.1218 3.8500 -1.6580 H 0 0 0 0 0 0 9.5321 1.5929 -0.1694 H 0 0 0 0 0 0 9.6509 1.9699 -1.8789 H 0 0 0 0 0 0 9.6955 -0.5662 -1.6719 H 0 0 0 0 0 0 9.5787 -2.9054 -0.9012 H 0 0 0 0 0 0 7.5777 -3.7254 0.3190 H 0 0 0 0 0 0 5.6881 -2.2055 0.7741 H 0 0 0 0 0 0 4.2073 -1.0790 -0.3062 H 0 0 0 0 0 0 2.0237 -1.4343 0.5725 H 0 0 0 0 0 0 -0.2338 -0.5100 0.9537 H 0 0 0 0 0 0 -0.6384 1.9354 0.7629 H 0 0 0 0 0 0 1.2321 3.4608 0.1689 H 0 0 0 0 0 0 3.4903 2.5670 -0.2313 H 0 0 0 0 0 0 7.5636 3.5830 0.3695 N 0 3 0 0 0 0 6.8647 2.8548 0.1895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 47 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04217435 > 42.1809 > 6.46657e-05 > 1 > ZINC04217435-3554 $$$$ ZINC04223355 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.4452 -2.7011 2.0327 C 0 0 0 0 0 0 3.7067 -2.2466 0.5912 C 0 0 0 0 0 0 3.5280 -0.8396 0.4643 O 0 0 0 0 0 0 2.3179 -0.3230 0.1666 C 0 0 0 0 0 0 1.3268 -1.0371 0.0017 O 0 0 0 0 0 0 2.2995 1.1543 0.0920 C 0 0 0 0 0 0 3.4612 2.0188 0.0684 C 0 0 0 0 0 0 3.1313 3.3487 0.0411 C 0 0 0 0 0 0 1.4218 3.5922 -0.0026 S 0 0 0 0 0 0 1.1069 1.8671 0.0452 C 0 0 0 0 0 0 -0.1530 1.3445 0.0274 N 0 0 0 0 0 0 -1.3455 1.9444 0.1892 C 0 0 0 0 0 0 -1.5105 3.1551 0.3290 O 0 0 0 0 0 0 -2.5238 1.0157 0.1120 C 0 0 0 0 0 0 -2.4404 -0.3185 0.5806 C 0 0 0 0 0 0 -3.5612 -1.1695 0.5093 C 0 0 0 0 0 0 -4.7757 -0.6942 -0.0203 C 0 0 0 0 0 0 -4.8724 0.6350 -0.4729 C 0 0 0 0 0 0 -3.7525 1.4865 -0.4023 C 0 0 0 0 0 0 4.0809 4.5016 0.0181 C 0 0 0 0 0 0 5.8411 2.8101 -0.3089 C 0 0 0 0 0 0 4.9220 1.6364 0.0969 C 0 0 0 0 0 0 6.4532 5.1478 0.2402 C 0 0 0 0 0 0 2.4139 -2.5075 2.3295 H 0 0 0 0 0 0 3.6196 -3.7725 2.1360 H 0 0 0 0 0 0 4.1017 -2.1886 2.7359 H 0 0 0 0 0 0 3.0711 -2.7931 -0.1078 H 0 0 0 0 0 0 4.7353 -2.4835 0.3189 H 0 0 0 0 0 0 -0.2133 0.3415 -0.0941 H 0 0 0 0 0 0 -1.5257 -0.7032 1.0081 H 0 0 0 0 0 0 -3.4932 -2.1871 0.8668 H 0 0 0 0 0 0 -5.6362 -1.3460 -0.0721 H 0 0 0 0 0 0 -5.8072 1.0039 -0.8708 H 0 0 0 0 0 0 -3.8372 2.5087 -0.7453 H 0 0 0 0 0 0 3.7402 5.2800 0.7035 H 0 0 0 0 0 0 4.0848 4.9401 -0.9817 H 0 0 0 0 0 0 6.8782 2.5497 -0.0904 H 0 0 0 0 0 0 5.7800 2.9708 -1.3875 H 0 0 0 0 0 0 5.1895 1.2838 1.0945 H 0 0 0 0 0 0 5.1183 0.8048 -0.5817 H 0 0 0 0 0 0 6.5651 5.4431 -0.8048 H 0 0 0 0 0 0 6.1599 6.0310 0.8106 H 0 0 0 0 0 0 7.4304 4.8305 0.6078 H 0 0 0 0 0 0 5.4522 4.0655 0.3900 N 0 3 1 0 0 0 5.4069 3.8397 1.3747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 44 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04223355 > 44_R_20_21_23_45 > 44.783 > 6.75706e-05 > 1 > 44_R_20_21_23_45 > 44_R_20_21_23_45 > ZINC04223355-3555 $$$$ ZINC04223463 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.7762 5.6895 -1.1450 C 0 0 0 0 0 0 6.4184 5.2050 0.2731 C 0 0 0 0 0 0 5.8117 2.8630 -0.3828 C 0 0 0 0 0 0 4.9041 1.6824 0.0280 C 0 0 0 0 0 0 3.4390 2.0523 0.0054 C 0 0 0 0 0 0 3.0953 3.3791 -0.0263 C 0 0 0 0 0 0 1.3835 3.6053 -0.0614 S 0 0 0 0 0 0 1.0859 1.8775 -0.0041 C 0 0 0 0 0 0 2.2858 1.1766 0.0394 C 0 0 0 0 0 0 2.3185 -0.3004 0.1195 C 0 0 0 0 0 0 1.3333 -1.0259 -0.0314 O 0 0 0 0 0 0 3.5317 -0.8058 0.4021 O 0 0 0 0 0 0 3.6906 -2.2118 0.5247 C 0 0 0 0 0 0 -0.1691 1.3428 -0.0130 N 0 0 0 0 0 0 -1.3666 1.9326 0.1492 C 0 0 0 0 0 0 -1.5425 3.1424 0.2828 O 0 0 0 0 0 0 -2.5367 0.9927 0.0812 C 0 0 0 0 0 0 -2.4401 -0.3375 0.5587 C 0 0 0 0 0 0 -3.5533 -1.1990 0.4958 C 0 0 0 0 0 0 -4.7732 -0.7383 -0.0342 C 0 0 0 0 0 0 -4.8830 0.5868 -0.4956 C 0 0 0 0 0 0 -3.7707 1.4488 -0.4334 C 0 0 0 0 0 0 4.0325 4.5422 -0.0612 C 0 0 0 0 0 0 7.2034 4.8972 -1.7604 H 0 0 0 0 0 0 5.9186 6.1054 -1.6744 H 0 0 0 0 0 0 7.5245 6.4823 -1.0936 H 0 0 0 0 0 0 6.0596 6.0486 0.8660 H 0 0 0 0 0 0 7.3262 4.8586 0.7706 H 0 0 0 0 0 0 5.7429 3.0155 -1.4618 H 0 0 0 0 0 0 6.8524 2.6164 -0.1657 H 0 0 0 0 0 0 5.1790 1.3332 1.0248 H 0 0 0 0 0 0 5.1047 0.8518 -0.6506 H 0 0 0 0 0 0 3.0662 -2.6059 1.3279 H 0 0 0 0 0 0 3.4206 -2.7173 -0.4036 H 0 0 0 0 0 0 4.7289 -2.4523 0.7529 H 0 0 0 0 0 0 -0.2208 0.3386 -0.1285 H 0 0 0 0 0 0 -1.5210 -0.7108 0.9867 H 0 0 0 0 0 0 -3.4753 -2.2134 0.8603 H 0 0 0 0 0 0 -5.6279 -1.3983 -0.0795 H 0 0 0 0 0 0 -5.8220 0.9444 -0.8937 H 0 0 0 0 0 0 -3.8655 2.4679 -0.7831 H 0 0 0 0 0 0 4.0229 4.9701 -1.0644 H 0 0 0 0 0 0 3.6861 5.3219 0.6196 H 0 0 0 0 0 0 5.4061 4.1147 0.3142 N 0 3 2 0 0 0 5.3265 3.8597 1.2896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04223463 > 44_R_23_3_2_45 > 48.5539 > 8.89893e-05 > 1 > 44_R_23_3_2_45 > 44_R_23_3_2_45 > ZINC04223463-3556 $$$$ ZINC04223501 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.9941 14.3261 1.3663 C 0 0 0 0 0 0 -3.6539 13.7715 -0.0303 C 0 0 0 0 0 0 -5.3549 11.9304 -0.0150 C 0 0 0 0 0 0 -5.6195 10.5162 -0.5775 C 0 0 0 0 0 0 -4.5646 9.5242 -0.1463 C 0 0 0 0 0 0 -3.3807 9.9974 0.3572 C 0 0 0 0 0 0 -2.3105 8.7182 0.8068 S 0 0 0 0 0 0 -3.4516 7.4894 0.2903 C 0 0 0 0 0 0 -4.6086 8.0783 -0.2065 C 0 0 0 0 0 0 -5.7295 7.2678 -0.7285 C 0 0 0 0 0 0 -5.8474 6.0537 -0.5532 O 0 0 0 0 0 0 -6.6218 7.9704 -1.4481 O 0 0 0 0 0 0 -7.7320 7.3005 -2.0275 C 0 0 0 0 0 0 -3.1943 6.1523 0.3801 N 0 0 0 0 0 0 -2.0845 5.5026 0.7748 C 0 0 0 0 0 0 -1.0355 6.0460 1.1160 O 0 0 0 0 0 0 -2.2205 4.0041 0.7405 C 0 0 0 0 0 0 -3.3452 3.4246 1.3756 C 0 0 0 0 0 0 -3.5313 2.0318 1.3928 C 0 0 0 0 0 0 -2.5897 1.1942 0.7747 C 0 0 0 0 0 0 -1.4604 1.7454 0.1387 C 0 0 0 0 0 0 -1.2591 3.1542 0.1141 C 0 0 0 0 0 0 -0.1091 3.6516 -0.5535 C 0 0 0 0 0 0 0.8113 2.7786 -1.1641 C 0 0 0 0 0 0 0.6005 1.3900 -1.1247 C 0 0 0 0 0 0 -0.5348 0.8757 -0.4748 C 0 0 0 0 0 0 -3.0057 11.4301 0.5544 C 0 0 0 0 0 0 -5.0513 14.2185 1.6109 H 0 0 0 0 0 0 -3.4127 13.8532 2.1580 H 0 0 0 0 0 0 -3.7707 15.3935 1.4114 H 0 0 0 0 0 0 -2.6024 13.9645 -0.2521 H 0 0 0 0 0 0 -4.2210 14.3250 -0.7811 H 0 0 0 0 0 0 -5.5964 11.9489 1.0496 H 0 0 0 0 0 0 -6.0193 12.6469 -0.5010 H 0 0 0 0 0 0 -5.6640 10.5538 -1.6673 H 0 0 0 0 0 0 -6.6090 10.1986 -0.2446 H 0 0 0 0 0 0 -8.3530 8.0098 -2.5744 H 0 0 0 0 0 0 -7.4011 6.5301 -2.7256 H 0 0 0 0 0 0 -8.3481 6.8304 -1.2596 H 0 0 0 0 0 0 -3.9482 5.5361 0.1007 H 0 0 0 0 0 0 -4.0730 4.0494 1.8738 H 0 0 0 0 0 0 -4.3919 1.6032 1.8863 H 0 0 0 0 0 0 -2.7369 0.1238 0.7938 H 0 0 0 0 0 0 0.0993 4.7087 -0.6112 H 0 0 0 0 0 0 1.6838 3.1771 -1.6614 H 0 0 0 0 0 0 1.3081 0.7198 -1.5912 H 0 0 0 0 0 0 -0.6906 -0.1931 -0.4497 H 0 0 0 0 0 0 -3.0380 11.6571 1.6207 H 0 0 0 0 0 0 -1.9781 11.5962 0.2258 H 0 0 0 0 0 0 -3.9292 12.3187 -0.1998 N 0 3 2 0 0 0 -3.7252 12.1189 -1.1699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04223501 > 50_R_27_3_2_51 > 57.5542 > 5.55516e-05 > 1 > 50_R_27_3_2_51 > 50_R_27_3_2_51 > ZINC04223501-3557 $$$$ ZINC04223503 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.7989 14.2894 1.3272 C 0 0 0 0 0 0 -3.6616 13.7749 -0.1204 C 0 0 0 0 0 0 -2.3105 14.1836 -0.7343 C 0 0 0 0 0 0 -5.3413 11.9195 -0.0559 C 0 0 0 0 0 0 -5.6153 10.5023 -0.6056 C 0 0 0 0 0 0 -4.5605 9.5112 -0.1758 C 0 0 0 0 0 0 -3.3720 9.9862 0.3134 C 0 0 0 0 0 0 -2.3008 8.7087 0.7654 S 0 0 0 0 0 0 -3.4487 7.4778 0.2693 C 0 0 0 0 0 0 -4.6084 8.0650 -0.2232 C 0 0 0 0 0 0 -5.7354 7.2528 -0.7290 C 0 0 0 0 0 0 -5.8541 6.0402 -0.5436 O 0 0 0 0 0 0 -6.6330 7.9518 -1.4456 O 0 0 0 0 0 0 -7.7497 7.2797 -2.0099 C 0 0 0 0 0 0 -3.1935 6.1410 0.3685 N 0 0 0 0 0 0 -2.0825 5.4923 0.7613 C 0 0 0 0 0 0 -1.0302 6.0363 1.0914 O 0 0 0 0 0 0 -2.2217 3.9939 0.7402 C 0 0 0 0 0 0 -3.3434 3.4219 1.3873 C 0 0 0 0 0 0 -3.5321 2.0296 1.4171 C 0 0 0 0 0 0 -2.5962 1.1851 0.7998 C 0 0 0 0 0 0 -1.4700 1.7288 0.1519 C 0 0 0 0 0 0 -1.2661 3.1369 0.1145 C 0 0 0 0 0 0 -0.1195 3.6265 -0.5646 C 0 0 0 0 0 0 0.7952 2.7467 -1.1740 C 0 0 0 0 0 0 0.5819 1.3589 -1.1219 C 0 0 0 0 0 0 -0.5501 0.8522 -0.4604 C 0 0 0 0 0 0 -2.9912 11.4198 0.4936 C 0 0 0 0 0 0 -3.0242 13.8972 1.9869 H 0 0 0 0 0 0 -3.7069 15.3767 1.3550 H 0 0 0 0 0 0 -4.7683 14.0497 1.7648 H 0 0 0 0 0 0 -4.4232 14.2847 -0.7141 H 0 0 0 0 0 0 -2.2109 13.8422 -1.7657 H 0 0 0 0 0 0 -2.2088 15.2704 -0.7507 H 0 0 0 0 0 0 -1.4606 13.8001 -0.1684 H 0 0 0 0 0 0 -5.5686 11.9462 1.0116 H 0 0 0 0 0 0 -6.0177 12.6275 -0.5373 H 0 0 0 0 0 0 -5.6692 10.5316 -1.6952 H 0 0 0 0 0 0 -6.6027 10.1902 -0.2616 H 0 0 0 0 0 0 -8.3744 7.9861 -2.5564 H 0 0 0 0 0 0 -7.4265 6.5036 -2.7053 H 0 0 0 0 0 0 -8.3596 6.8165 -1.2330 H 0 0 0 0 0 0 -3.9506 5.5241 0.0994 H 0 0 0 0 0 0 -4.0666 4.0522 1.8851 H 0 0 0 0 0 0 -4.3904 1.6069 1.9196 H 0 0 0 0 0 0 -2.7454 0.1152 0.8286 H 0 0 0 0 0 0 0.0907 4.6826 -0.6323 H 0 0 0 0 0 0 1.6652 3.1393 -1.6802 H 0 0 0 0 0 0 1.2851 0.6835 -1.5874 H 0 0 0 0 0 0 -0.7079 -0.2160 -0.4256 H 0 0 0 0 0 0 -3.0150 11.6537 1.5584 H 0 0 0 0 0 0 -1.9636 11.5668 0.1593 H 0 0 0 0 0 0 -3.9172 12.3095 -0.2626 N 0 3 2 0 0 0 -3.7330 12.0989 -1.2339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 53 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04223503 > 53_R_2_28_4_54 > 60.6558 > 9.55736e-05 > 1 > 53_R_2_28_4_54 > 53_R_2_28_4_54 > ZINC04223503-3558 $$$$ ZINC04223539 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.4134 5.0902 -10.6542 C 0 0 0 0 0 0 1.5761 6.3162 -9.7404 C 0 0 0 0 0 0 0.6222 7.4480 -10.1570 C 0 0 0 0 0 0 1.3408 5.9283 -8.2746 C 0 0 0 0 0 0 0.2445 5.4881 -7.9356 O 0 0 0 0 0 0 2.3874 6.0924 -7.4462 N 0 0 0 0 0 0 2.4926 5.8568 -6.1059 C 0 0 0 0 0 0 3.6546 5.9096 -5.3447 C 0 0 0 0 0 0 3.4128 5.6300 -3.9447 C 0 0 0 0 0 0 2.1006 5.3386 -3.6812 C 0 0 0 0 0 0 1.1178 5.4407 -5.0975 S 0 0 0 0 0 0 1.5109 4.9936 -2.3527 C 0 0 0 0 0 0 3.7003 5.6586 -1.4291 C 0 0 0 0 0 0 4.4006 5.6028 -2.8046 C 0 0 0 0 0 0 2.0530 4.5142 0.0254 C 0 0 0 0 0 0 1.1528 3.2978 0.1184 C 0 0 0 0 0 0 1.7173 2.0061 0.2044 C 0 0 0 0 0 0 0.8822 0.8741 0.2663 C 0 0 0 0 0 0 -0.5168 1.0277 0.2455 C 0 0 0 0 0 0 -1.0832 2.3139 0.1689 C 0 0 0 0 0 0 -0.2517 3.4483 0.1077 C 0 0 0 0 0 0 4.9670 6.2175 -5.9519 C 0 0 0 0 0 0 5.1175 6.6682 -7.0894 O 0 0 0 0 0 0 6.0148 5.9387 -5.1564 O 0 0 0 0 0 0 7.3328 6.1655 -5.6342 C 0 0 0 0 0 0 0.3952 4.6993 -10.6169 H 0 0 0 0 0 0 1.6333 5.3408 -11.6921 H 0 0 0 0 0 0 2.0862 4.2836 -10.3606 H 0 0 0 0 0 0 2.5983 6.6823 -9.8481 H 0 0 0 0 0 0 0.7320 8.3187 -9.5095 H 0 0 0 0 0 0 0.8178 7.7715 -11.1794 H 0 0 0 0 0 0 -0.4200 7.1285 -10.1048 H 0 0 0 0 0 0 3.2303 6.4319 -7.8931 H 0 0 0 0 0 0 0.8425 4.1379 -2.4646 H 0 0 0 0 0 0 0.8990 5.8288 -2.0069 H 0 0 0 0 0 0 3.3145 6.6648 -1.2516 H 0 0 0 0 0 0 4.4349 5.4630 -0.6461 H 0 0 0 0 0 0 5.0885 6.4474 -2.8678 H 0 0 0 0 0 0 5.0157 4.7039 -2.8729 H 0 0 0 0 0 0 1.5192 5.4091 0.3521 H 0 0 0 0 0 0 2.8785 4.3741 0.7258 H 0 0 0 0 0 0 2.7884 1.8624 0.2334 H 0 0 0 0 0 0 1.3100 -0.1169 0.3367 H 0 0 0 0 0 0 -1.1574 0.1576 0.2974 H 0 0 0 0 0 0 -2.1592 2.4257 0.1631 H 0 0 0 0 0 0 -0.7099 4.4265 0.0569 H 0 0 0 0 0 0 8.0600 5.8891 -4.8709 H 0 0 0 0 0 0 7.5322 5.5684 -6.5253 H 0 0 0 0 0 0 7.4824 7.2175 -5.8815 H 0 0 0 0 0 0 2.5724 4.6896 -1.3537 N 0 3 1 0 0 0 2.9429 3.7896 -1.6250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04223539 > 50_S_12_15_13_51 > 29.013 > 5.68895e-05 > 1 > 50_S_12_15_13_51 > 50_S_12_15_13_51 > ZINC04223539-3559 $$$$ ZINC04223543 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 7.2994 5.8081 -5.8536 C 0 0 0 0 0 0 5.9948 5.7131 -5.3006 O 0 0 0 0 0 0 4.9471 6.1918 -5.9944 C 0 0 0 0 0 0 5.0864 6.7156 -7.1016 O 0 0 0 0 0 0 3.6451 6.0051 -5.3192 C 0 0 0 0 0 0 3.4548 5.6407 -3.9308 C 0 0 0 0 0 0 2.1342 5.4997 -3.5959 C 0 0 0 0 0 0 1.0885 5.8480 -4.9254 S 0 0 0 0 0 0 2.4418 6.1675 -5.9963 C 0 0 0 0 0 0 2.2873 6.5278 -7.3039 N 0 0 0 0 0 0 1.1803 6.5697 -8.0665 C 0 0 0 0 0 0 0.0593 6.2427 -7.6809 O 0 0 0 0 0 0 1.4360 7.0433 -9.4601 C 0 0 0 0 0 0 0.3433 7.8466 -10.1366 C 0 0 0 0 0 0 0.6091 6.4268 -10.5706 C 0 0 0 0 0 0 1.5865 5.1217 -2.2583 C 0 0 0 0 0 0 3.8982 5.4177 -1.4478 C 0 0 0 0 0 0 4.4984 5.3894 -2.8706 C 0 0 0 0 0 0 2.2050 4.3756 0.0308 C 0 0 0 0 0 0 1.1567 3.2821 0.0956 C 0 0 0 0 0 0 1.5465 1.9257 0.0414 C 0 0 0 0 0 0 0.5720 0.9100 0.0772 C 0 0 0 0 0 0 -0.7921 1.2441 0.1698 C 0 0 0 0 0 0 -1.1839 2.5945 0.2330 C 0 0 0 0 0 0 -0.2126 3.6131 0.1984 C 0 0 0 0 0 0 8.0285 5.3758 -5.1684 H 0 0 0 0 0 0 7.3615 5.2689 -6.8000 H 0 0 0 0 0 0 7.5736 6.8493 -6.0295 H 0 0 0 0 0 0 3.1396 6.7939 -7.7816 H 0 0 0 0 0 0 2.4617 7.3119 -9.7074 H 0 0 0 0 0 0 -0.5770 8.0350 -9.5851 H 0 0 0 0 0 0 0.6562 8.6520 -10.7976 H 0 0 0 0 0 0 1.1027 6.2669 -11.5269 H 0 0 0 0 0 0 -0.1356 5.6772 -10.3060 H 0 0 0 0 0 0 0.8035 4.3721 -2.3865 H 0 0 0 0 0 0 1.1150 5.9963 -1.8065 H 0 0 0 0 0 0 3.6629 6.4464 -1.1665 H 0 0 0 0 0 0 4.6468 5.0629 -0.7373 H 0 0 0 0 0 0 5.2884 6.1405 -2.9188 H 0 0 0 0 0 0 4.9817 4.4278 -3.0516 H 0 0 0 0 0 0 1.8178 5.3007 0.4626 H 0 0 0 0 0 0 3.0458 4.0708 0.6567 H 0 0 0 0 0 0 2.5882 1.6430 -0.0185 H 0 0 0 0 0 0 0.8661 -0.1304 0.0404 H 0 0 0 0 0 0 -1.5396 0.4628 0.2013 H 0 0 0 0 0 0 -2.2333 2.8444 0.3139 H 0 0 0 0 0 0 -0.5372 4.6430 0.2559 H 0 0 0 0 0 0 2.6571 4.5994 -1.3650 N 0 3 1 0 0 0 2.8858 3.6855 -1.7303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 48 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04223543 > 48_S_16_19_17_49 > 32.9887 > 3.75881e-05 > 1 > 48_S_16_19_17_49 > 48_S_16_19_17_49 > ZINC04223543-3560 $$$$ ZINC04225967 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.1132 1.7186 2.1363 C 0 0 0 0 0 0 -2.6697 1.9343 2.2681 N 0 0 0 0 0 0 -2.1103 2.0635 3.5609 C 0 0 0 0 0 0 -0.7785 2.2673 3.6723 C 0 0 0 0 0 0 0.0925 2.3776 2.5078 C 0 0 0 0 0 0 1.2859 2.6494 2.6836 O 0 0 0 0 0 0 -0.5240 2.2048 1.3071 N 0 0 0 0 0 0 -1.8786 1.9860 1.1482 C 0 0 0 0 0 0 -2.3695 1.8504 0.0268 O 0 0 0 0 0 0 0.2934 2.2794 0.0813 C 0 0 0 0 0 0 -0.4727 2.3334 5.0358 N 0 0 0 0 0 0 -1.6688 2.1593 5.6395 C 0 0 0 0 0 0 -2.7036 2.0076 4.8159 N 0 0 0 0 0 0 0.8176 2.4764 5.7092 C 0 0 0 0 0 0 0.9040 4.9613 5.4332 C 0 0 0 0 0 0 1.6399 6.0972 4.7044 C 0 0 0 0 0 0 3.1322 6.1499 5.0913 C 0 0 0 0 0 0 3.7669 4.7676 4.8567 C 0 0 0 0 0 0 2.9891 3.6568 5.5843 C 0 0 0 0 0 0 3.9041 7.2609 4.3480 C 0 0 0 0 0 0 3.3111 8.6399 4.5705 C 0 0 0 0 0 0 2.5690 9.2699 3.5483 C 0 0 0 0 0 0 2.0104 10.5446 3.7634 C 0 0 0 0 0 0 2.1929 11.1952 4.9986 C 0 0 0 0 0 0 2.9372 10.5722 6.0186 C 0 0 0 0 0 0 3.4963 9.2974 5.8052 C 0 0 0 0 0 0 -4.5597 2.4793 1.4940 H 0 0 0 0 0 0 -4.3127 0.7438 1.6888 H 0 0 0 0 0 0 -4.6347 1.7540 3.0930 H 0 0 0 0 0 0 0.1560 1.3817 -0.5249 H 0 0 0 0 0 0 1.3663 2.3748 0.2537 H 0 0 0 0 0 0 -0.0132 3.1332 -0.5255 H 0 0 0 0 0 0 -1.7913 2.1383 6.7140 H 0 0 0 0 0 0 0.6639 2.5739 6.7858 H 0 0 0 0 0 0 1.3822 1.5574 5.5412 H 0 0 0 0 0 0 -0.1340 4.9484 5.0973 H 0 0 0 0 0 0 0.8813 5.1596 6.5066 H 0 0 0 0 0 0 1.1538 7.0445 4.9462 H 0 0 0 0 0 0 1.5400 5.9765 3.6240 H 0 0 0 0 0 0 3.1941 6.3725 6.1585 H 0 0 0 0 0 0 4.8035 4.7729 5.1996 H 0 0 0 0 0 0 3.8056 4.5522 3.7868 H 0 0 0 0 0 0 3.0665 3.7897 6.6653 H 0 0 0 0 0 0 3.4470 2.6935 5.3511 H 0 0 0 0 0 0 4.9445 7.2824 4.6773 H 0 0 0 0 0 0 3.9351 7.0533 3.2770 H 0 0 0 0 0 0 2.4262 8.7858 2.5929 H 0 0 0 0 0 0 1.4470 11.0294 2.9786 H 0 0 0 0 0 0 1.7696 12.1766 5.1606 H 0 0 0 0 0 0 3.0845 11.0782 6.9623 H 0 0 0 0 0 0 4.0723 8.8337 6.5929 H 0 0 0 0 0 0 1.5604 3.6503 5.1753 N 0 3 0 0 0 0 1.5767 3.5052 4.1652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04225967 > 29.2909 > 7.52528e-05 > 1 > ZINC04225967-3561 $$$$ ZINC04228446 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 11.0549 2.7252 1.1111 C 0 0 0 0 0 0 9.8268 1.9315 0.7156 C 0 0 0 0 0 0 9.7842 0.5396 0.9236 C 0 0 0 0 0 0 8.6437 -0.1968 0.5505 C 0 0 0 0 0 0 7.5262 0.4397 -0.0369 C 0 0 0 0 0 0 7.5836 1.8376 -0.2411 C 0 0 0 0 0 0 8.7221 2.5784 0.1295 C 0 0 0 0 0 0 6.3307 -0.3326 -0.4269 C 0 0 0 0 0 0 5.0277 0.1748 -0.2263 C 0 0 0 0 0 0 3.8907 -0.5743 -0.6032 C 0 0 0 0 0 0 4.1433 -1.8326 -1.1861 C 0 0 0 0 0 0 5.3709 -2.3505 -1.3845 N 0 0 0 0 0 0 6.4337 -1.6088 -1.0168 C 0 0 0 0 0 0 2.5160 -0.0661 -0.3901 C 0 0 0 0 0 0 1.3901 -0.8982 -0.2320 C 0 0 0 0 0 0 0.1632 -0.2559 -0.0402 C 0 0 0 0 0 0 0.0398 1.0663 -0.0049 N 0 0 0 0 0 0 1.1572 1.7689 -0.1623 C 0 0 0 0 0 0 2.3738 1.2716 -0.3463 N 0 0 0 0 0 0 1.0386 3.2753 -0.1172 C 0 0 0 0 0 0 -0.9872 -0.9182 0.1268 N 0 0 0 0 0 0 -1.1848 -2.3543 0.1689 C 0 0 0 0 0 0 -2.6700 -2.7207 0.3399 C 0 0 0 0 0 0 -2.4008 -4.8880 1.5206 C 0 0 0 0 0 0 -4.3251 -4.5206 0.0405 C 0 0 0 0 0 0 11.7599 2.7662 0.2805 H 0 0 0 0 0 0 10.7880 3.7462 1.3857 H 0 0 0 0 0 0 11.5563 2.2686 1.9650 H 0 0 0 0 0 0 10.6260 0.0302 1.3705 H 0 0 0 0 0 0 8.6357 -1.2620 0.7296 H 0 0 0 0 0 0 6.7542 2.3576 -0.6978 H 0 0 0 0 0 0 8.7440 3.6450 -0.0422 H 0 0 0 0 0 0 4.8990 1.1441 0.2330 H 0 0 0 0 0 0 3.3268 -2.4610 -1.5092 H 0 0 0 0 0 0 7.4003 -2.0534 -1.2037 H 0 0 0 0 0 0 1.4820 -1.9705 -0.2476 H 0 0 0 0 0 0 1.3513 3.6448 0.8589 H 0 0 0 0 0 0 1.6736 3.7307 -0.8772 H 0 0 0 0 0 0 0.0120 3.5953 -0.2954 H 0 0 0 0 0 0 -1.7600 -0.2821 0.2704 H 0 0 0 0 0 0 -0.7887 -2.7801 -0.7547 H 0 0 0 0 0 0 -0.5828 -2.7461 0.9899 H 0 0 0 0 0 0 -3.0666 -2.2988 1.2659 H 0 0 0 0 0 0 -3.2294 -2.2561 -0.4750 H 0 0 0 0 0 0 -2.8991 -4.5292 2.4233 H 0 0 0 0 0 0 -2.5748 -5.9631 1.4491 H 0 0 0 0 0 0 -1.3272 -4.7497 1.6515 H 0 0 0 0 0 0 -4.6609 -4.0803 -0.9001 H 0 0 0 0 0 0 -4.4672 -5.5997 -0.0401 H 0 0 0 0 0 0 -4.9770 -4.1540 0.8358 H 0 0 0 0 0 0 -2.9048 -4.1883 0.3115 N 0 3 0 0 0 0 -2.3802 -4.5448 -0.4770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 51 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 51 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04228446 > -89.3019 > 0.00011105 > 1 > ZINC04228446-3562 $$$$ ZINC04228450 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.0355 3.2758 -0.0654 C 0 0 0 0 0 0 1.1596 1.7699 -0.1135 C 0 0 0 0 0 0 2.3812 1.2764 -0.2741 N 0 0 0 0 0 0 2.5277 -0.0608 -0.3205 C 0 0 0 0 0 0 1.4009 -0.8965 -0.1892 C 0 0 0 0 0 0 0.1684 -0.2581 -0.0206 C 0 0 0 0 0 0 0.0413 1.0636 0.0174 N 0 0 0 0 0 0 -0.9840 -0.9232 0.1191 N 0 0 0 0 0 0 -1.1820 -2.3596 0.1466 C 0 0 0 0 0 0 -2.6708 -2.7267 0.2827 C 0 0 0 0 0 0 -2.4287 -4.9022 1.4542 C 0 0 0 0 0 0 -4.3205 -4.5230 -0.0641 C 0 0 0 0 0 0 3.9087 -0.5633 -0.5075 C 0 0 0 0 0 0 5.0353 0.1947 -0.1170 C 0 0 0 0 0 0 6.3451 -0.3050 -0.2939 C 0 0 0 0 0 0 6.4643 -1.5847 -0.8740 C 0 0 0 0 0 0 5.4120 -2.3346 -1.2534 N 0 0 0 0 0 0 4.1780 -1.8238 -1.0781 C 0 0 0 0 0 0 7.5293 0.4778 0.1095 C 0 0 0 0 0 0 7.5782 1.8761 -0.0995 C 0 0 0 0 0 0 8.7063 2.6264 0.2860 C 0 0 0 0 0 0 9.8043 1.9883 0.8883 C 0 0 0 0 0 0 9.7722 0.5996 1.1030 C 0 0 0 0 0 0 8.6433 -0.1488 0.7159 C 0 0 0 0 0 0 10.8875 2.7081 1.2606 F 0 0 0 0 0 0 1.3200 3.6421 0.9205 H 0 0 0 0 0 0 1.6895 3.7365 -0.8059 H 0 0 0 0 0 0 0.0132 3.5934 -0.2704 H 0 0 0 0 0 0 1.4948 -1.9686 -0.2074 H 0 0 0 0 0 0 -1.7607 -0.2888 0.2482 H 0 0 0 0 0 0 -0.7660 -2.7788 -0.7713 H 0 0 0 0 0 0 -0.5981 -2.7573 0.9776 H 0 0 0 0 0 0 -3.0873 -2.3109 1.2028 H 0 0 0 0 0 0 -3.2123 -2.2562 -0.5409 H 0 0 0 0 0 0 -2.9460 -4.5492 2.3483 H 0 0 0 0 0 0 -2.6018 -5.9767 1.3716 H 0 0 0 0 0 0 -1.3580 -4.7656 1.6091 H 0 0 0 0 0 0 -4.6359 -4.0761 -1.0086 H 0 0 0 0 0 0 -4.4618 -5.6015 -0.1550 H 0 0 0 0 0 0 -4.9890 -4.1612 0.7196 H 0 0 0 0 0 0 4.8929 1.1659 0.3341 H 0 0 0 0 0 0 7.4362 -2.0249 -1.0432 H 0 0 0 0 0 0 3.3710 -2.4594 -1.4106 H 0 0 0 0 0 0 6.7517 2.3892 -0.5694 H 0 0 0 0 0 0 8.7350 3.6930 0.1191 H 0 0 0 0 0 0 10.6169 0.1124 1.5672 H 0 0 0 0 0 0 8.6417 -1.2132 0.9003 H 0 0 0 0 0 0 -2.9060 -4.1939 0.2393 N 0 3 0 0 0 0 -2.3652 -4.5457 -0.5403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 48 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 48 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 48 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04228450 > -90.0194 > 0.000134935 > 1 > ZINC04228450-3563 $$$$ ZINC04228775 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.5779 -5.6287 0.3240 C 0 0 0 0 0 0 7.9991 -3.9604 -1.3817 C 0 0 0 0 0 0 6.2064 -5.1527 -0.1445 C 0 0 0 0 0 0 5.1357 -4.0465 -0.1473 C 0 0 0 0 0 0 3.7922 -4.5934 -0.1102 N 0 0 0 0 0 0 2.6377 -3.9155 -0.0879 C 0 0 0 0 0 0 2.5823 -2.5212 -0.0693 C 0 0 0 0 0 0 1.2988 -1.9455 -0.0497 C 0 0 0 0 0 0 0.2203 -2.7376 -0.0415 N 0 0 0 0 0 0 0.3721 -4.0631 -0.0582 C 0 0 0 0 0 0 1.5583 -4.6805 -0.0861 N 0 0 0 0 0 0 -0.8530 -4.9093 -0.0510 C 0 0 0 0 0 0 -0.7507 -6.3186 -0.1128 C 0 0 0 0 0 0 -1.9217 -7.0915 -0.1046 C 0 0 0 0 0 0 -3.1594 -6.4351 -0.0346 C 0 0 0 0 0 0 -3.1733 -5.0331 0.0244 C 0 0 0 0 0 0 -2.0559 -4.2892 0.0178 N 0 0 0 0 0 0 1.0415 -0.4835 -0.0314 C 0 0 0 0 0 0 -0.2000 0.0508 0.3864 C 0 0 0 0 0 0 -0.3983 1.4451 0.3986 C 0 0 0 0 0 0 0.6534 2.2772 -0.0131 C 0 0 0 0 0 0 1.8443 1.7971 -0.4168 N 0 0 0 0 0 0 2.0162 0.4591 -0.4274 C 0 0 0 0 0 0 8.6271 -6.4602 -0.3817 H 0 0 0 0 0 0 9.5771 -5.1969 0.4047 H 0 0 0 0 0 0 8.3219 -6.0337 1.3047 H 0 0 0 0 0 0 7.3471 -3.1249 -1.6385 H 0 0 0 0 0 0 9.0115 -3.5596 -1.3060 H 0 0 0 0 0 0 7.9825 -4.6682 -2.2127 H 0 0 0 0 0 0 6.0476 -5.7757 0.7384 H 0 0 0 0 0 0 6.0856 -5.8077 -1.0101 H 0 0 0 0 0 0 5.2136 -3.4236 -1.0394 H 0 0 0 0 0 0 5.2608 -3.3909 0.7164 H 0 0 0 0 0 0 3.6413 -5.5927 -0.1361 H 0 0 0 0 0 0 3.4691 -1.9114 -0.0600 H 0 0 0 0 0 0 0.2156 -6.7959 -0.1667 H 0 0 0 0 0 0 -1.8724 -8.1696 -0.1515 H 0 0 0 0 0 0 -4.0851 -6.9921 -0.0263 H 0 0 0 0 0 0 -4.1085 -4.4954 0.0792 H 0 0 0 0 0 0 -1.0014 -0.6022 0.7017 H 0 0 0 0 0 0 -1.3414 1.8668 0.7148 H 0 0 0 0 0 0 0.5376 3.3510 -0.0171 H 0 0 0 0 0 0 2.9861 0.1346 -0.7721 H 0 0 0 0 0 0 7.5902 -4.6104 -0.1105 N 0 3 0 0 0 0 7.5977 -3.8934 0.6037 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 44 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04228775 > -121.304 > 0.000105849 > 1 > ZINC04228775-3564 $$$$ ZINC04229282 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.1605 0.0433 -0.1443 C 0 0 0 0 0 0 -0.1331 1.4471 -0.2343 C 0 0 0 0 0 0 1.0997 2.1296 -0.2404 C 0 0 0 0 0 0 2.3227 1.4192 -0.1565 C 0 0 0 0 0 0 2.2775 0.0061 -0.0667 C 0 0 0 0 0 0 1.0450 -0.6774 -0.0605 C 0 0 0 0 0 0 3.6181 2.1387 -0.1629 C 0 0 0 0 0 0 4.7404 1.4172 -0.0938 N 0 0 0 0 0 0 5.9054 2.0665 -0.1025 C 0 0 0 0 0 0 5.9859 3.4642 -0.1735 C 0 0 0 0 0 0 4.7519 4.1330 -0.2433 C 0 0 0 0 0 0 3.5957 3.4682 -0.2328 N 0 0 0 0 0 0 4.6973 5.4754 -0.3383 N 0 0 0 0 0 0 4.8637 6.1390 -1.6270 C 0 0 0 0 0 0 4.3681 7.5720 -1.4467 C 0 0 0 0 0 0 3.2705 7.4144 -0.4060 C 0 0 0 0 0 0 3.7852 6.2775 0.4783 C 0 0 0 0 0 0 7.3213 4.1997 -0.1721 C 0 0 0 0 0 0 8.4160 2.0054 -0.3723 C 0 0 0 0 0 0 7.1569 1.2286 0.0456 C 0 0 0 0 0 0 9.7650 4.0510 0.1166 C 0 0 0 0 0 0 10.9058 3.3437 0.8303 C 0 0 0 0 0 0 11.8545 2.5771 0.1206 C 0 0 0 0 0 0 12.8830 1.9444 0.8361 C 0 0 0 0 0 0 12.9433 2.1107 2.2306 C 0 0 0 0 0 0 12.0468 2.8533 2.9086 N 0 0 0 0 0 0 11.0734 3.4718 2.2247 C 0 0 0 0 0 0 -1.1062 -0.4803 -0.1396 H 0 0 0 0 0 0 -1.0586 2.0016 -0.2991 H 0 0 0 0 0 0 1.1002 3.2079 -0.3109 H 0 0 0 0 0 0 3.1918 -0.5649 -0.0016 H 0 0 0 0 0 0 1.0239 -1.7558 0.0086 H 0 0 0 0 0 0 5.8963 6.1162 -1.9733 H 0 0 0 0 0 0 4.2521 5.6212 -2.3691 H 0 0 0 0 0 0 4.0138 8.0206 -2.3758 H 0 0 0 0 0 0 5.1669 8.2008 -1.0509 H 0 0 0 0 0 0 2.3428 7.1085 -0.8927 H 0 0 0 0 0 0 3.0689 8.3303 0.1510 H 0 0 0 0 0 0 2.9567 5.6916 0.8812 H 0 0 0 0 0 0 4.3400 6.6789 1.3268 H 0 0 0 0 0 0 7.2491 5.0765 0.4749 H 0 0 0 0 0 0 7.5022 4.5640 -1.1848 H 0 0 0 0 0 0 9.2905 1.4096 -0.1106 H 0 0 0 0 0 0 8.4307 2.1272 -1.4570 H 0 0 0 0 0 0 7.2302 0.9071 1.0855 H 0 0 0 0 0 0 7.0582 0.3207 -0.5526 H 0 0 0 0 0 0 10.0055 4.1711 -0.9418 H 0 0 0 0 0 0 9.6900 5.0597 0.5289 H 0 0 0 0 0 0 11.7965 2.4652 -0.9528 H 0 0 0 0 0 0 13.6289 1.3451 0.3317 H 0 0 0 0 0 0 13.7215 1.6377 2.8114 H 0 0 0 0 0 0 10.3841 4.0626 2.8102 H 0 0 0 0 0 0 8.4605 3.3488 0.2703 N 0 3 1 0 0 0 8.3362 3.2062 1.2642 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 53 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04229282 > 53_S_18_21_19_54 > -71.1162 > 7.3106e-05 > 1 > 53_S_18_21_19_54 > 53_S_18_21_19_54 > ZINC04229282-3565 $$$$ ZINC04230370 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.4720 6.0722 -3.7734 C 0 0 0 0 0 0 0.5593 6.0233 -2.2311 C 0 0 0 0 0 0 -0.1467 4.7524 -1.7389 C 0 0 0 0 0 0 2.0042 6.1740 -1.6391 C 0 0 1 0 0 0 1.9446 6.0857 -0.5537 H 0 0 0 0 0 0 2.9831 5.1595 -2.1804 C 0 0 0 0 0 0 3.4712 5.2165 -3.4146 N 0 0 0 0 0 0 4.3950 4.1980 -3.4563 N 0 0 0 0 0 0 4.4892 3.6025 -2.3055 N 0 0 0 0 0 0 3.6058 4.1992 -1.4705 N 0 0 0 0 0 0 3.5840 3.8156 -0.0645 C 0 0 0 0 0 0 2.2188 3.3620 0.4145 C 0 0 0 0 0 0 1.6008 2.2406 -0.1797 C 0 0 0 0 0 0 0.3461 1.7982 0.2814 C 0 0 0 0 0 0 -0.2903 2.4671 1.3442 C 0 0 0 0 0 0 0.3304 3.5757 1.9511 C 0 0 0 0 0 0 1.5842 4.0222 1.4899 C 0 0 0 0 0 0 1.8228 8.6886 -1.9792 C 0 0 0 0 0 0 2.5760 9.9274 -2.4937 C 0 0 0 0 0 0 3.8583 10.2007 -1.6880 C 0 0 0 0 0 0 4.7188 8.9295 -1.6879 C 0 0 0 0 0 0 3.9279 7.7168 -1.1695 C 0 0 0 0 0 0 4.6457 11.4212 -2.2101 C 0 0 0 0 0 0 3.8270 12.6987 -2.1938 C 0 0 0 0 0 0 3.3132 13.2310 -3.3959 C 0 0 0 0 0 0 2.5442 14.4106 -3.3749 C 0 0 0 0 0 0 2.2878 15.0636 -2.1541 C 0 0 0 0 0 0 2.8033 14.5386 -0.9537 C 0 0 0 0 0 0 3.5723 13.3589 -0.9729 C 0 0 0 0 0 0 0.8910 5.1748 -4.2321 H 0 0 0 0 0 0 -0.5679 6.1278 -4.1000 H 0 0 0 0 0 0 0.9869 6.9280 -4.2083 H 0 0 0 0 0 0 -0.0582 6.8302 -1.8367 H 0 0 0 0 0 0 -0.2002 4.7168 -0.6515 H 0 0 0 0 0 0 -1.1741 4.7050 -2.1036 H 0 0 0 0 0 0 0.3553 3.8486 -2.0858 H 0 0 0 0 0 0 3.9439 4.6550 0.5303 H 0 0 0 0 0 0 4.2915 2.9993 0.0961 H 0 0 0 0 0 0 2.0865 1.7068 -0.9860 H 0 0 0 0 0 0 -0.1246 0.9365 -0.1719 H 0 0 0 0 0 0 -1.2483 2.1179 1.7044 H 0 0 0 0 0 0 -0.1530 4.0705 2.7822 H 0 0 0 0 0 0 2.0567 4.8566 1.9879 H 0 0 0 0 0 0 0.9544 8.5727 -2.6251 H 0 0 0 0 0 0 1.4424 8.8730 -0.9726 H 0 0 0 0 0 0 1.9094 10.7907 -2.4407 H 0 0 0 0 0 0 2.8203 9.8053 -3.5507 H 0 0 0 0 0 0 3.5711 10.4170 -0.6570 H 0 0 0 0 0 0 5.6018 9.0829 -1.0641 H 0 0 0 0 0 0 5.0939 8.7283 -2.6936 H 0 0 0 0 0 0 3.6568 7.8741 -0.1236 H 0 0 0 0 0 0 4.6026 6.8603 -1.1840 H 0 0 0 0 0 0 5.5373 11.5834 -1.6018 H 0 0 0 0 0 0 5.0063 11.2390 -3.2239 H 0 0 0 0 0 0 3.5073 12.7447 -4.3411 H 0 0 0 0 0 0 2.1557 14.8211 -4.2963 H 0 0 0 0 0 0 1.7032 15.9728 -2.1398 H 0 0 0 0 0 0 2.6137 15.0475 -0.0192 H 0 0 0 0 0 0 3.9693 12.9710 -0.0460 H 0 0 0 0 0 0 2.6903 7.4717 -1.9762 N 0 3 0 0 0 0 2.9976 7.3169 -2.9319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 60 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 60 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04230370 > 4_S_60_6_2_5 > 52.9073 > 5.23486e-05 > 1 > 4_S_60_6_2_5 > 4_S_60_6_2_5 > ZINC04230370-3566 $$$$ ZINC04230375 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.0814 4.3385 2.2113 C 0 0 0 0 0 0 -1.9988 3.1796 1.7737 C 0 0 0 0 0 0 -1.3152 1.8809 1.2282 C 0 0 0 0 0 0 -0.5318 2.2230 -0.0574 C 0 0 0 0 0 0 -0.3481 1.3476 2.3108 C 0 0 0 0 0 0 -2.3430 0.8629 0.8909 N 0 0 0 0 0 0 -2.3043 -0.4612 0.6134 C 0 0 0 0 0 0 -3.5116 -0.9152 0.2774 N 0 0 0 0 0 0 -4.3106 0.1955 0.3206 N 0 0 0 0 0 0 -3.6271 1.2468 0.6517 N 0 0 0 0 0 0 -1.0833 -1.3526 0.6141 C 0 0 1 0 0 0 -0.2201 -0.7888 0.2634 H 0 0 0 0 0 0 -0.7734 -1.9234 1.9746 C 0 0 0 0 0 0 0.4657 -2.2266 2.4875 C 0 0 0 0 0 0 0.4135 -2.7598 3.8082 C 0 0 0 0 0 0 -0.8642 -2.8594 4.2893 C 0 0 0 0 0 0 -2.0332 -2.2945 3.1327 S 0 0 0 0 0 0 -1.0955 -1.9360 -1.8066 C 0 0 0 0 0 0 -1.7010 -2.8733 -2.8622 C 0 0 0 0 0 0 -1.2543 -4.3312 -2.6424 C 0 0 0 0 0 0 -1.6071 -4.7504 -1.2059 C 0 0 0 0 0 0 -1.0198 -3.7825 -0.1619 C 0 0 0 0 0 0 -1.8547 -5.3023 -3.6808 C 0 0 0 0 0 0 -1.4771 -4.9436 -5.1060 C 0 0 0 0 0 0 -2.4195 -4.3314 -5.9601 C 0 0 0 0 0 0 -2.0615 -3.9898 -7.2786 C 0 0 0 0 0 0 -0.7625 -4.2608 -7.7493 C 0 0 0 0 0 0 0.1786 -4.8764 -6.9020 C 0 0 0 0 0 0 -0.1777 -5.2182 -5.5830 C 0 0 0 0 0 0 -0.4857 4.0936 3.0898 H 0 0 0 0 0 0 -0.4089 4.6607 1.4172 H 0 0 0 0 0 0 -1.6837 5.2064 2.4827 H 0 0 0 0 0 0 -2.6673 3.5891 1.0140 H 0 0 0 0 0 0 -2.6409 2.9233 2.6187 H 0 0 0 0 0 0 -0.0786 1.3486 -0.5196 H 0 0 0 0 0 0 0.2778 2.9264 0.1378 H 0 0 0 0 0 0 -1.1847 2.6822 -0.8019 H 0 0 0 0 0 0 0.3405 2.1163 2.6579 H 0 0 0 0 0 0 -0.8888 0.9837 3.1864 H 0 0 0 0 0 0 0.2997 0.5543 1.9534 H 0 0 0 0 0 0 1.4092 -2.0850 1.9778 H 0 0 0 0 0 0 1.3021 -3.0450 4.3566 H 0 0 0 0 0 0 -1.1899 -3.2214 5.2582 H 0 0 0 0 0 0 -1.4621 -0.9235 -1.9871 H 0 0 0 0 0 0 -0.0105 -1.9012 -1.9235 H 0 0 0 0 0 0 -1.3977 -2.5311 -3.8536 H 0 0 0 0 0 0 -2.7907 -2.8079 -2.8435 H 0 0 0 0 0 0 -0.1685 -4.3738 -2.7493 H 0 0 0 0 0 0 -1.2378 -5.7597 -1.0137 H 0 0 0 0 0 0 -2.6918 -4.8029 -1.0914 H 0 0 0 0 0 0 0.0697 -3.8490 -0.1575 H 0 0 0 0 0 0 -1.3629 -4.1181 0.8178 H 0 0 0 0 0 0 -1.5125 -6.3205 -3.4871 H 0 0 0 0 0 0 -2.9422 -5.3320 -3.5935 H 0 0 0 0 0 0 -3.4219 -4.1231 -5.6146 H 0 0 0 0 0 0 -2.7852 -3.5259 -7.9338 H 0 0 0 0 0 0 -0.4908 -4.0046 -8.7637 H 0 0 0 0 0 0 1.1719 -5.0928 -7.2690 H 0 0 0 0 0 0 0.5508 -5.6979 -4.9454 H 0 0 0 0 0 0 -1.4386 -2.3744 -0.4248 N 0 3 0 0 0 0 -2.4555 -2.3587 -0.3695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 60 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 60 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04230375 > 11_S_60_13_7_12 > 47.6516 > 8.70627e-05 > 1 > 11_S_60_13_7_12 > 11_S_60_13_7_12 > ZINC04230375-3567 $$$$ ZINC04230877 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.3965 -1.7056 6.9230 C 0 0 0 0 0 0 -3.5593 -1.5500 5.3984 C 0 0 0 0 0 0 -2.5790 -0.5742 4.6667 C 0 0 0 0 0 0 -1.1289 -1.0290 4.9606 C 0 0 0 0 0 0 -2.8113 0.8577 5.1945 C 0 0 0 0 0 0 -2.8334 -0.5859 3.2048 N 0 0 0 0 0 0 -2.1633 -0.1013 2.1355 C 0 0 0 0 0 0 -2.8332 -0.3249 1.0078 N 0 0 0 0 0 0 -3.9866 -0.9377 1.4214 N 0 0 0 0 0 0 -4.0037 -1.0749 2.7116 N 0 0 0 0 0 0 -0.8449 0.6218 2.1607 C 0 0 0 0 0 0 0.0363 0.9030 -0.1467 C 0 0 0 0 0 0 -0.3400 1.4391 -1.5137 C 0 0 0 0 0 0 -1.4953 0.9542 -2.1654 C 0 0 0 0 0 0 -1.8631 1.4682 -3.4232 C 0 0 0 0 0 0 -1.0782 2.4632 -4.0356 C 0 0 0 0 0 0 0.0786 2.9429 -3.3929 C 0 0 0 0 0 0 0.4497 2.4322 -2.1343 C 0 0 0 0 0 0 -0.8193 2.8980 1.0948 C 0 0 0 0 0 0 -1.8766 3.3930 2.0298 C 0 0 0 0 0 0 -1.7089 4.0590 3.2191 C 0 0 0 0 0 0 -2.9418 4.3635 3.8666 C 0 0 0 0 0 0 -4.0318 3.9271 3.1619 C 0 0 0 0 0 0 -3.5704 3.1539 1.6743 S 0 0 0 0 0 0 -3.4901 -0.7575 7.4512 H 0 0 0 0 0 0 -4.1755 -2.3605 7.3153 H 0 0 0 0 0 0 -2.4453 -2.1603 7.1973 H 0 0 0 0 0 0 -4.5893 -1.2324 5.2238 H 0 0 0 0 0 0 -3.4820 -2.5439 4.9533 H 0 0 0 0 0 0 -0.3702 -0.3718 4.5475 H 0 0 0 0 0 0 -0.9246 -1.0504 6.0307 H 0 0 0 0 0 0 -0.9471 -2.0356 4.5804 H 0 0 0 0 0 0 -3.8465 1.1679 5.0410 H 0 0 0 0 0 0 -2.6052 0.9370 6.2616 H 0 0 0 0 0 0 -2.1817 1.5956 4.7048 H 0 0 0 0 0 0 -0.0304 -0.1036 2.1762 H 0 0 0 0 0 0 -0.7587 1.2467 3.0469 H 0 0 0 0 0 0 -0.0288 -0.1862 -0.1941 H 0 0 0 0 0 0 1.0739 1.1462 0.0893 H 0 0 0 0 0 0 -2.1110 0.1843 -1.7189 H 0 0 0 0 0 0 -2.7463 1.0965 -3.9254 H 0 0 0 0 0 0 -1.3601 2.8532 -5.0043 H 0 0 0 0 0 0 0.6824 3.7007 -3.8736 H 0 0 0 0 0 0 1.3459 2.8109 -1.6630 H 0 0 0 0 0 0 0.1685 3.1836 1.4599 H 0 0 0 0 0 0 -0.9512 3.4085 0.1397 H 0 0 0 0 0 0 -0.7596 4.3460 3.6511 H 0 0 0 0 0 0 -2.9883 4.8901 4.8109 H 0 0 0 0 0 0 -5.0808 4.0340 3.4142 H 0 0 0 0 0 0 -0.8731 1.4242 0.9038 N 0 3 2 0 0 0 -1.8045 1.2230 0.5447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 50 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04230877 > 50_S_19_11_12_51 > 11.465 > 0.000100993 > 1 > 50_S_19_11_12_51 > 50_S_19_11_12_51 > ZINC04230877-3568 $$$$ ZINC04236228 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 5.7973 3.9836 4.1193 C 0 0 0 0 0 0 4.5888 4.3120 4.7629 C 0 0 0 0 0 0 3.4712 3.4640 4.6400 C 0 0 0 0 0 0 3.5596 2.2832 3.8723 C 0 0 0 0 0 0 4.7723 1.9565 3.2291 C 0 0 0 0 0 0 5.8889 2.8058 3.3532 C 0 0 0 0 0 0 2.3545 1.3772 3.7294 C 0 0 0 0 0 0 1.4964 1.7829 2.5220 C 0 0 0 0 0 0 0.2532 0.8931 2.3449 C 0 0 0 0 0 0 -2.0296 0.8949 1.3815 C 0 0 0 0 0 0 -2.9308 1.4601 0.2595 C 0 0 2 0 0 0 -3.9208 1.0142 0.3779 H 0 0 0 0 0 0 -2.3893 1.0795 -1.1168 C 0 0 0 0 0 0 -0.9881 1.6822 -1.2145 C 0 0 2 0 0 0 -0.5817 1.4221 -2.1945 H 0 0 0 0 0 0 -0.0891 1.0669 -0.1195 C 0 0 0 0 0 0 -1.0324 3.2077 -1.1097 C 0 0 0 0 0 0 -0.1677 3.9818 -1.7911 C 0 0 0 0 0 0 -0.2500 5.4161 -1.6682 C 0 0 0 0 0 0 -1.1518 5.9833 -0.8431 C 0 0 0 0 0 0 -2.0314 5.1495 -0.0015 C 0 0 0 0 0 0 -2.7214 5.6109 0.9081 O 0 0 0 0 0 0 -2.0083 3.8021 -0.2537 N 0 0 0 0 0 0 -3.0980 2.9903 0.3452 C 0 0 0 0 0 0 -1.2607 7.3769 -0.7838 N 0 0 0 0 0 0 -2.3772 8.0541 -1.0998 C 0 0 0 0 0 0 -3.3805 7.5043 -1.5544 O 0 0 0 0 0 0 -2.2875 9.5287 -0.8832 C 0 0 0 0 0 0 -3.5521 10.2470 -0.4577 C 0 0 0 0 0 0 -3.0241 10.4240 -1.8593 C 0 0 0 0 0 0 6.6564 4.6322 4.2186 H 0 0 0 0 0 0 4.5234 5.2133 5.3560 H 0 0 0 0 0 0 2.5522 3.7265 5.1440 H 0 0 0 0 0 0 4.8594 1.0534 2.6424 H 0 0 0 0 0 0 6.8199 2.5528 2.8658 H 0 0 0 0 0 0 1.7706 1.4190 4.6506 H 0 0 0 0 0 0 2.6962 0.3454 3.6303 H 0 0 0 0 0 0 2.1262 1.7493 1.6326 H 0 0 0 0 0 0 1.1924 2.8240 2.6452 H 0 0 0 0 0 0 -0.3087 0.9135 3.2809 H 0 0 0 0 0 0 0.5412 -0.1479 2.1844 H 0 0 0 0 0 0 -2.4270 1.1928 2.3538 H 0 0 0 0 0 0 -2.0552 -0.1966 1.3592 H 0 0 0 0 0 0 -3.0342 1.4659 -1.9094 H 0 0 0 0 0 0 -2.3612 -0.0045 -1.2423 H 0 0 0 0 0 0 -0.0095 -0.0127 -0.2625 H 0 0 0 0 0 0 0.9197 1.4661 -0.2286 H 0 0 0 0 0 0 0.5751 3.5469 -2.4471 H 0 0 0 0 0 0 0.3818 6.0358 -2.2902 H 0 0 0 0 0 0 -3.2786 3.2700 1.3855 H 0 0 0 0 0 0 -4.0115 3.2668 -0.1866 H 0 0 0 0 0 0 -0.4507 7.9028 -0.4995 H 0 0 0 0 0 0 -1.3520 9.9104 -0.4784 H 0 0 0 0 0 0 -4.4630 9.6616 -0.3379 H 0 0 0 0 0 0 -3.4428 11.0746 0.2400 H 0 0 0 0 0 0 -2.5563 11.3725 -2.1146 H 0 0 0 0 0 0 -3.5878 9.9570 -2.6659 H 0 0 0 0 0 0 -0.6235 1.3601 1.2388 N 0 3 2 0 0 0 -0.6678 2.3675 1.3100 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 58 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 58 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 58 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04236228 > 11_R_10_24_13_12 > 14_R_17_16_13_15 > 58_R_16_10_9_59 > 66.1387 > 6.15755e-05 > 1 > 11_R_10_24_13_12 > 14_R_17_16_13_15 > 58_R_16_10_9_59 > 11_R_10_24_13_12 > 14_R_17_16_13_15 > 58_R_16_10_9_59 > ZINC04236228-3569 $$$$ ZINC04236394 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.2542 2.2959 0.9552 C 0 0 0 0 0 0 0.1882 1.5341 -0.1591 O 0 0 0 0 0 0 0.1291 0.1613 -0.0762 C 0 0 0 0 0 0 -0.2875 -0.5528 1.0740 C 0 0 0 0 0 0 -0.3141 -1.9608 1.0690 C 0 0 0 0 0 0 0.0736 -2.6781 -0.0859 C 0 0 0 0 0 0 0.4864 -1.9672 -1.2351 C 0 0 0 0 0 0 0.5136 -0.5604 -1.2225 C 0 0 0 0 0 0 0.0530 -4.1065 -0.0897 N 0 0 0 0 0 0 1.2458 -4.7509 -0.0660 C 0 0 0 0 0 0 2.3390 -4.2099 0.1172 O 0 0 0 0 0 0 1.2754 -6.2693 -0.1757 C 0 0 2 0 0 0 1.4095 -6.5469 -1.2226 H 0 0 0 0 0 0 0.0186 -6.8864 0.4259 C 0 0 1 0 0 0 -0.1100 -7.8804 -0.0079 H 0 0 0 0 0 0 0.3760 -7.0393 1.9102 C 0 0 0 0 0 0 1.8620 -7.4172 1.8481 C 0 0 0 0 0 0 -1.1829 -6.0865 0.1435 N 0 0 0 0 0 0 -1.1634 -4.7382 -0.0815 C 0 0 0 0 0 0 -2.2072 -4.1191 -0.2751 O 0 0 0 0 0 0 -2.4512 -6.8293 0.2552 C 0 0 0 0 0 0 -2.9274 -6.9752 1.6924 C 0 0 0 0 0 0 -3.0344 -8.2585 2.2711 C 0 0 0 0 0 0 -3.4532 -8.4013 3.6081 C 0 0 0 0 0 0 -3.7729 -7.2631 4.3721 C 0 0 0 0 0 0 -3.6804 -5.9819 3.7964 C 0 0 0 0 0 0 -3.2612 -5.8377 2.4600 C 0 0 0 0 0 0 -1.3000 2.0915 1.1888 H 0 0 0 0 0 0 0.3582 2.1049 1.8373 H 0 0 0 0 0 0 -0.1712 3.3572 0.7209 H 0 0 0 0 0 0 -0.5950 -0.0405 1.9729 H 0 0 0 0 0 0 -0.6435 -2.4790 1.9577 H 0 0 0 0 0 0 0.7819 -2.4860 -2.1349 H 0 0 0 0 0 0 0.8286 -0.0208 -2.1043 H 0 0 0 0 0 0 0.2372 -6.0994 2.4496 H 0 0 0 0 0 0 -0.2230 -7.7961 2.4202 H 0 0 0 0 0 0 2.4011 -7.1422 2.7564 H 0 0 0 0 0 0 1.9648 -8.4958 1.7150 H 0 0 0 0 0 0 -3.2490 -6.3482 -0.3152 H 0 0 0 0 0 0 -2.3512 -7.8144 -0.2017 H 0 0 0 0 0 0 -2.8026 -9.1431 1.6959 H 0 0 0 0 0 0 -3.5414 -9.3851 4.0472 H 0 0 0 0 0 0 -4.1051 -7.3733 5.3949 H 0 0 0 0 0 0 -3.9455 -5.1098 4.3776 H 0 0 0 0 0 0 -3.2178 -4.8480 2.0285 H 0 0 0 0 0 0 2.4082 -6.7340 0.6520 N 0 3 0 0 0 0 2.8870 -5.8688 0.9017 H 0 0 0 0 0 0 3.0391 -7.3221 0.1278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC04236394 > 12_S_46_10_14_13 > 14_R_18_12_16_15 > 42.4717 > 9.41228e-05 > 1 > 12_S_46_10_14_13 > 14_R_18_12_16_15 > 12_S_46_10_14_13 > 14_R_18_12_16_15 > ZINC04236394-3570 $$$$ ZINC04237307 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 3.5520 8.8466 -0.7116 C 0 0 0 0 0 0 3.4892 8.1920 0.5478 O 0 0 0 0 0 0 3.4936 6.8161 0.5711 C 0 0 0 0 0 0 3.4999 6.2035 1.8388 C 0 0 0 0 0 0 3.5024 4.8019 1.9651 C 0 0 0 0 0 0 3.4854 3.9866 0.8136 C 0 0 0 0 0 0 3.4948 4.5926 -0.4615 C 0 0 0 0 0 0 3.4950 5.9959 -0.5835 C 0 0 0 0 0 0 3.4765 2.4710 0.9464 C 0 0 0 0 0 0 1.2986 2.0580 -0.2128 C 0 0 0 0 0 0 -0.0509 1.3087 -0.1075 C 0 0 2 0 0 0 -0.6290 1.5489 -1.0024 H 0 0 0 0 0 0 -0.8379 1.7729 1.1166 C 0 0 0 0 0 0 0.0313 1.4650 2.3359 C 0 0 2 0 0 0 -0.5171 1.7837 3.2253 H 0 0 0 0 0 0 1.3443 2.2737 2.2397 C 0 0 0 0 0 0 0.3087 -0.0348 2.4581 C 0 0 0 0 0 0 0.4311 -0.6244 3.6581 C 0 0 0 0 0 0 0.7426 -2.0288 3.7257 C 0 0 0 0 0 0 0.9544 -2.7666 2.6131 C 0 0 0 0 0 0 0.7786 -2.1396 1.2878 C 0 0 0 0 0 0 0.9217 -2.7532 0.2301 O 0 0 0 0 0 0 0.4447 -0.8071 1.2671 N 0 0 0 0 0 0 0.1139 -0.2227 -0.0588 C 0 0 0 0 0 0 1.2549 -4.1683 2.7345 C 0 0 0 0 0 0 0.8133 -5.0112 3.7184 C 0 0 0 0 0 0 1.4180 -6.2679 3.4325 C 0 0 0 0 0 0 2.1860 -6.0815 2.3151 C 0 0 0 0 0 0 2.1098 -4.7925 1.8806 O 0 0 0 0 0 0 4.4588 8.5794 -1.2561 H 0 0 0 0 0 0 2.6800 8.6165 -1.3250 H 0 0 0 0 0 0 3.5685 9.9253 -0.5557 H 0 0 0 0 0 0 3.5114 6.8259 2.7231 H 0 0 0 0 0 0 3.5220 4.3708 2.9559 H 0 0 0 0 0 0 3.5077 3.9943 -1.3616 H 0 0 0 0 0 0 3.5012 6.4247 -1.5748 H 0 0 0 0 0 0 4.0445 2.1861 1.8340 H 0 0 0 0 0 0 4.0112 2.0333 0.1013 H 0 0 0 0 0 0 1.8587 1.7013 -1.0791 H 0 0 0 0 0 0 1.1034 3.1183 -0.3844 H 0 0 0 0 0 0 -1.0658 2.8389 1.0556 H 0 0 0 0 0 0 -1.7975 1.2552 1.1827 H 0 0 0 0 0 0 1.1176 3.3415 2.2233 H 0 0 0 0 0 0 1.9509 2.0969 3.1298 H 0 0 0 0 0 0 0.3224 -0.0587 4.5745 H 0 0 0 0 0 0 0.8381 -2.4870 4.7005 H 0 0 0 0 0 0 -0.8286 -0.6784 -0.3716 H 0 0 0 0 0 0 0.8428 -0.5240 -0.8149 H 0 0 0 0 0 0 0.1398 -4.7718 4.5285 H 0 0 0 0 0 0 1.3072 -7.1958 3.9756 H 0 0 0 0 0 0 2.8226 -6.7279 1.7272 H 0 0 0 0 0 0 2.1087 1.8903 1.0237 N 0 3 2 0 0 0 2.2505 0.8941 1.1134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 52 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04237307 > 11_R_10_24_13_12 > 14_R_17_16_13_15 > 52_R_9_16_10_53 > 74.8688 > 6.71266e-05 > 1 > 11_R_10_24_13_12 > 14_R_17_16_13_15 > 52_R_9_16_10_53 > 11_R_10_24_13_12 > 14_R_17_16_13_15 > 52_R_9_16_10_53 > ZINC04237307-3571 $$$$ ZINC04238136 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.3224 1.7129 0.8613 C 0 0 0 0 0 0 1.0907 2.3641 0.6636 C 0 0 0 0 0 0 -0.0670 1.6131 0.3843 C 0 0 0 0 0 0 0.0033 0.2049 0.2879 C 0 0 0 0 0 0 1.2388 -0.4437 0.5101 C 0 0 0 0 0 0 2.3951 0.3094 0.7897 C 0 0 0 0 0 0 -1.2494 -0.6052 -0.0154 C 0 0 0 0 0 0 -0.5517 -1.7312 -2.1701 C 0 0 0 0 0 0 -0.4437 -1.1993 -3.6059 C 0 0 0 0 0 0 -1.5525 -0.1380 -3.7546 C 0 0 2 0 0 0 -1.6827 0.3658 -2.3087 C 0 0 0 0 0 0 -2.8870 -0.7560 -4.2536 C 0 0 0 0 0 0 -2.8439 -1.1490 -5.7436 C 0 0 0 0 0 0 -2.3266 -0.0015 -6.6295 C 0 0 0 0 0 0 -1.0528 0.5041 -6.0932 N 0 0 0 0 0 0 -1.1458 1.0022 -4.7167 C 0 0 0 0 0 0 0.1871 0.4283 -6.7465 C 0 0 0 0 0 0 1.2634 0.7421 -6.2363 O 0 0 0 0 0 0 0.0454 -0.0527 -8.0028 O 0 0 0 0 0 0 1.1349 -0.2113 -8.8246 C 0 0 0 0 0 0 1.2050 0.5361 -10.0188 C 0 0 0 0 0 0 2.2922 0.3706 -10.8990 C 0 0 0 0 0 0 3.3110 -0.5525 -10.5949 C 0 0 0 0 0 0 3.2397 -1.3138 -9.4125 C 0 0 0 0 0 0 2.1522 -1.1491 -8.5325 C 0 0 0 0 0 0 3.2104 2.2901 1.0806 H 0 0 0 0 0 0 1.0377 3.4420 0.7351 H 0 0 0 0 0 0 -1.0039 2.1351 0.2496 H 0 0 0 0 0 0 1.3183 -1.5212 0.4786 H 0 0 0 0 0 0 3.3413 -0.1867 0.9585 H 0 0 0 0 0 0 -1.1883 -1.5665 0.4980 H 0 0 0 0 0 0 -2.1111 -0.0921 0.4152 H 0 0 0 0 0 0 0.4368 -1.7481 -1.7120 H 0 0 0 0 0 0 -0.9349 -2.7526 -2.1537 H 0 0 0 0 0 0 0.5360 -0.7324 -3.7319 H 0 0 0 0 0 0 -0.4980 -1.9952 -4.3492 H 0 0 0 0 0 0 -2.6331 0.8646 -2.1125 H 0 0 0 0 0 0 -0.8887 1.0878 -2.1139 H 0 0 0 0 0 0 -3.1740 -1.6255 -3.6617 H 0 0 0 0 0 0 -3.6899 -0.0273 -4.1263 H 0 0 0 0 0 0 -3.8390 -1.4479 -6.0773 H 0 0 0 0 0 0 -2.2102 -2.0250 -5.8857 H 0 0 0 0 0 0 -3.0462 0.8186 -6.6323 H 0 0 0 0 0 0 -2.2744 -0.3387 -7.6653 H 0 0 0 0 0 0 -1.8906 1.7996 -4.6954 H 0 0 0 0 0 0 -0.2149 1.4728 -4.3925 H 0 0 0 0 0 0 0.4242 1.2419 -10.2622 H 0 0 0 0 0 0 2.3440 0.9507 -11.8094 H 0 0 0 0 0 0 4.1454 -0.6788 -11.2708 H 0 0 0 0 0 0 4.0199 -2.0250 -9.1822 H 0 0 0 0 0 0 2.1056 -1.7397 -7.6298 H 0 0 0 0 0 0 -1.4984 -0.8350 -1.4651 N 0 3 2 0 0 0 -2.3857 -1.3150 -1.5145 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04238136 > 10_R_11_16_9_12 > 52_S_11_7_8_53 > 72.2456 > 5.86066e-05 > 1 > 10_R_11_16_9_12 > 52_S_11_7_8_53 > 10_R_11_16_9_12 > 52_S_11_7_8_53 > ZINC04238136-3572 $$$$ ZINC04238167 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.8195 9.8884 1.4631 C 0 0 0 0 0 0 -1.5727 10.5912 1.7184 N 0 0 0 0 0 0 -1.3085 11.8777 1.2765 C 0 0 0 0 0 0 -0.0660 12.2382 1.7106 C 0 0 0 0 0 0 0.4609 11.1450 2.4493 C 0 0 0 0 0 0 -0.4590 10.1292 2.4233 C 0 0 0 0 0 0 -0.4170 8.7868 3.0677 C 0 0 0 0 0 0 -1.4392 8.2972 3.5535 O 0 0 0 0 0 0 0.7560 8.1061 3.0930 N 0 0 0 0 0 0 1.8308 8.2420 2.0982 C 0 0 0 0 0 0 1.9221 6.9642 1.2432 C 0 0 0 0 0 0 2.0252 5.6911 2.1039 C 0 0 0 0 0 0 0.9442 5.6200 3.2152 C 0 0 2 0 0 0 0.9558 6.9583 3.9913 C 0 0 0 0 0 0 1.2076 4.4288 4.1482 C 0 0 0 0 0 0 0.5484 3.2472 3.4401 C 0 0 0 0 0 0 -0.4544 5.2786 2.6453 C 0 0 0 0 0 0 -1.0351 3.1315 1.5090 C 0 0 0 0 0 0 -1.4476 1.6981 1.7916 C 0 0 0 0 0 0 -0.7727 0.6320 1.1592 C 0 0 0 0 0 0 -1.1557 -0.6965 1.4168 C 0 0 0 0 0 0 -2.2116 -0.9616 2.3070 C 0 0 0 0 0 0 -2.8850 0.0981 2.9434 C 0 0 0 0 0 0 -2.5081 1.4406 2.6923 C 0 0 0 0 0 0 -3.0965 2.5317 3.2994 O 0 0 0 0 0 0 -4.2766 2.3101 4.0653 C 0 0 0 0 0 0 -3.3801 9.7852 2.3929 H 0 0 0 0 0 0 -3.4290 10.4440 0.7497 H 0 0 0 0 0 0 -2.6164 8.9003 1.0509 H 0 0 0 0 0 0 -2.0356 12.4335 0.6998 H 0 0 0 0 0 0 0.4062 13.1942 1.5305 H 0 0 0 0 0 0 1.4177 11.1092 2.9503 H 0 0 0 0 0 0 2.7731 8.4193 2.6191 H 0 0 0 0 0 0 1.6972 9.0899 1.4270 H 0 0 0 0 0 0 2.7862 7.0316 0.5797 H 0 0 0 0 0 0 1.0524 6.9088 0.5879 H 0 0 0 0 0 0 3.0139 5.6846 2.5672 H 0 0 0 0 0 0 1.9959 4.8121 1.4591 H 0 0 0 0 0 0 0.2230 6.9490 4.8015 H 0 0 0 0 0 0 1.9180 7.0887 4.4899 H 0 0 0 0 0 0 2.2669 4.2603 4.3506 H 0 0 0 0 0 0 0.7210 4.5875 5.1129 H 0 0 0 0 0 0 0.2744 2.4466 4.1296 H 0 0 0 0 0 0 1.2403 2.8270 2.7076 H 0 0 0 0 0 0 -0.5940 5.6456 1.6276 H 0 0 0 0 0 0 -1.2395 5.7366 3.2487 H 0 0 0 0 0 0 -0.2255 3.1701 0.7781 H 0 0 0 0 0 0 -1.8899 3.6448 1.0648 H 0 0 0 0 0 0 0.0348 0.8172 0.4645 H 0 0 0 0 0 0 -0.6453 -1.5158 0.9283 H 0 0 0 0 0 0 -2.5074 -1.9833 2.5023 H 0 0 0 0 0 0 -3.6856 -0.1529 3.6238 H 0 0 0 0 0 0 -5.0531 1.8217 3.4741 H 0 0 0 0 0 0 -4.0703 1.7105 4.9530 H 0 0 0 0 0 0 -4.6757 3.2669 4.4023 H 0 0 0 0 0 0 -0.6377 3.8135 2.7614 N 0 3 1 0 0 0 -1.4296 3.6695 3.3795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 56 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 56 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04238167 > 13_R_17_14_15_12 > 56_S_18_17_16_57 > 71.9118 > 7.13553e-05 > 1 > 13_R_17_14_15_12 > 56_S_18_17_16_57 > 13_R_17_14_15_12 > 56_S_18_17_16_57 > ZINC04238167-3573 $$$$ ZINC04239225 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.3285 4.4242 0.1087 C 0 0 0 0 0 0 3.4038 5.6647 2.0294 C 0 0 0 0 0 0 2.1523 5.5605 -0.1291 C 0 0 0 0 0 0 0.8203 5.8790 0.5394 C 0 0 0 0 0 0 0.5572 7.2276 0.8770 C 0 0 0 0 0 0 -0.6629 7.5958 1.4706 C 0 0 0 0 0 0 -1.6389 6.6194 1.7274 C 0 0 0 0 0 0 -1.3897 5.2756 1.3945 C 0 0 0 0 0 0 -0.1645 4.8805 0.8066 C 0 0 0 0 0 0 0.0141 3.4395 0.5093 C 0 0 0 0 0 0 1.2101 2.8953 0.7656 N 0 0 0 0 0 0 1.3146 1.5651 0.5593 C 0 0 0 0 0 0 0.2601 0.8030 0.0582 C 0 0 0 0 0 0 -0.9299 1.4847 -0.1966 C 0 0 0 0 0 0 -1.0395 2.7928 0.0311 N 0 0 0 0 0 0 -2.0213 0.8891 -0.6804 N 0 0 0 0 0 0 -2.1607 -0.4926 -1.1149 C 0 0 0 0 0 0 -3.5645 -0.8546 -1.5762 C 0 0 0 0 0 0 -4.6819 -0.3541 -0.8708 C 0 0 0 0 0 0 -5.9876 -0.6833 -1.2762 C 0 0 0 0 0 0 -6.1830 -1.5214 -2.3873 C 0 0 0 0 0 0 -5.0753 -2.0353 -3.0874 C 0 0 0 0 0 0 -3.7531 -1.7126 -2.6878 C 0 0 0 0 0 0 -2.6278 -2.1934 -3.3259 O 0 0 0 0 0 0 -2.8001 -3.0735 -4.4281 C 0 0 0 0 0 0 4.9228 5.2611 -0.2619 H 0 0 0 0 0 0 4.9525 3.8375 0.7847 H 0 0 0 0 0 0 4.0768 3.7840 -0.7384 H 0 0 0 0 0 0 2.5016 5.8555 2.6127 H 0 0 0 0 0 0 4.0851 5.1103 2.6765 H 0 0 0 0 0 0 3.8661 6.6247 1.7949 H 0 0 0 0 0 0 1.9619 4.9235 -0.9951 H 0 0 0 0 0 0 2.6004 6.4746 -0.5232 H 0 0 0 0 0 0 1.2829 8.0031 0.6739 H 0 0 0 0 0 0 -0.8593 8.6300 1.7198 H 0 0 0 0 0 0 -2.5826 6.9002 2.1752 H 0 0 0 0 0 0 -2.1521 4.5351 1.5965 H 0 0 0 0 0 0 2.2693 1.1111 0.7802 H 0 0 0 0 0 0 0.3681 -0.2582 -0.1119 H 0 0 0 0 0 0 -2.8021 1.4942 -0.8864 H 0 0 0 0 0 0 -1.4441 -0.6700 -1.9174 H 0 0 0 0 0 0 -1.8908 -1.1599 -0.2957 H 0 0 0 0 0 0 -4.5430 0.2783 -0.0062 H 0 0 0 0 0 0 -6.8388 -0.2977 -0.7330 H 0 0 0 0 0 0 -7.1850 -1.7773 -2.7006 H 0 0 0 0 0 0 -5.2718 -2.6805 -3.9297 H 0 0 0 0 0 0 -3.3261 -3.9830 -4.1346 H 0 0 0 0 0 0 -3.3389 -2.5902 -5.2442 H 0 0 0 0 0 0 -1.8226 -3.3683 -4.8094 H 0 0 0 0 0 0 3.1046 4.8962 0.7957 N 0 3 0 0 0 0 2.5843 4.0589 1.0729 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04239225 > -103.112 > 6.752e-05 > 1 > ZINC04239225-3574 $$$$ ZINC04240820 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.4124 -5.6232 -2.4480 C 0 0 0 0 0 0 -4.0103 -5.7750 -2.2498 O 0 0 0 0 0 0 -3.2714 -6.3333 -3.2734 C 0 0 0 0 0 0 -3.7793 -6.5750 -4.5718 C 0 0 0 0 0 0 -2.9435 -7.1049 -5.5703 C 0 0 0 0 0 0 -1.5944 -7.3878 -5.2927 C 0 0 0 0 0 0 -1.0655 -7.1545 -4.0005 C 0 0 0 0 0 0 -1.9198 -6.6427 -2.9950 C 0 0 0 0 0 0 -1.3932 -6.4003 -1.5891 C 0 0 0 0 0 0 -1.2574 -4.6673 0.1658 C 0 0 0 0 0 0 -1.3344 -3.1573 0.4562 C 0 0 0 0 0 0 -0.2494 -2.3957 -0.3182 C 0 0 0 0 0 0 -0.3833 -2.7042 -1.8199 C 0 0 0 0 0 0 -0.3187 -4.2189 -2.0777 C 0 0 0 0 0 0 -0.3969 -1.0035 -0.0739 O 0 0 0 0 0 0 0.6738 -0.1931 -0.1667 C 0 0 0 0 0 0 1.7899 -0.5831 -0.5021 O 0 0 0 0 0 0 0.2708 1.0892 0.1596 N 0 0 0 0 0 0 1.0377 2.2849 0.1959 C 0 0 0 0 0 0 2.4378 2.3349 -0.0143 C 0 0 0 0 0 0 3.1215 3.5650 0.0438 C 0 0 0 0 0 0 2.4191 4.7542 0.3131 C 0 0 0 0 0 0 1.0291 4.7122 0.5264 C 0 0 0 0 0 0 0.3434 3.4835 0.4689 C 0 0 0 0 0 0 0.2525 -7.3784 -3.6631 O 0 0 0 0 0 0 1.1009 -7.9906 -4.6279 C 0 0 0 0 0 0 -5.8877 -6.5733 -2.6980 H 0 0 0 0 0 0 -5.8719 -5.2599 -1.5287 H 0 0 0 0 0 0 -5.6290 -4.8959 -3.2318 H 0 0 0 0 0 0 -4.8043 -6.3582 -4.8357 H 0 0 0 0 0 0 -3.3375 -7.2877 -6.5605 H 0 0 0 0 0 0 -0.9878 -7.7812 -6.0955 H 0 0 0 0 0 0 -0.4138 -6.8520 -1.4270 H 0 0 0 0 0 0 -2.0714 -6.9063 -0.8997 H 0 0 0 0 0 0 -0.3215 -5.0725 0.5563 H 0 0 0 0 0 0 -2.0651 -5.1754 0.6957 H 0 0 0 0 0 0 -1.2151 -2.9794 1.5265 H 0 0 0 0 0 0 -2.3214 -2.7732 0.1923 H 0 0 0 0 0 0 0.7252 -2.7351 0.0391 H 0 0 0 0 0 0 -1.3195 -2.2959 -2.2046 H 0 0 0 0 0 0 0.4148 -2.2069 -2.3748 H 0 0 0 0 0 0 0.6729 -4.5971 -1.8209 H 0 0 0 0 0 0 -0.4505 -4.3999 -3.1456 H 0 0 0 0 0 0 -0.7060 1.1702 0.3889 H 0 0 0 0 0 0 3.0182 1.4488 -0.2186 H 0 0 0 0 0 0 4.1894 3.5950 -0.1177 H 0 0 0 0 0 0 2.9465 5.6967 0.3576 H 0 0 0 0 0 0 0.4886 5.6243 0.7349 H 0 0 0 0 0 0 -0.7235 3.4756 0.6364 H 0 0 0 0 0 0 2.0879 -8.1486 -4.1929 H 0 0 0 0 0 0 0.7194 -8.9651 -4.9366 H 0 0 0 0 0 0 1.2283 -7.3579 -5.5074 H 0 0 0 0 0 0 -1.3532 -4.9487 -1.2917 N 0 3 0 0 0 0 -2.2609 -4.6209 -1.6018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04240820 > 17.036 > 9.73435e-05 > 1 > ZINC04240820-3575 $$$$ ZINC04241368 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.2672 -1.9818 -2.5760 C 0 0 0 0 0 0 4.0808 -1.1978 -1.4057 O 0 0 0 0 0 0 2.8526 -0.6114 -1.2025 C 0 0 0 0 0 0 2.6697 0.0666 0.0203 C 0 0 0 0 0 0 1.4480 0.7018 0.3173 C 0 0 0 0 0 0 0.3990 0.6673 -0.6215 C 0 0 0 0 0 0 0.5618 -0.0143 -1.8425 C 0 0 0 0 0 0 1.7848 -0.6510 -2.1349 C 0 0 0 0 0 0 -1.1498 1.5045 -0.2680 S 0 0 0 0 0 0 -1.0644 2.1033 1.0747 O 0 0 0 0 0 0 -2.2539 0.5992 -0.6104 O 0 0 0 0 0 0 -1.1654 2.8150 -1.4312 N 0 0 2 0 0 0 -1.5380 2.4997 -2.8337 C 0 0 0 0 0 0 -2.0451 3.5455 -3.8057 C 0 0 0 0 0 0 -0.6621 2.9517 -3.9812 C 0 0 0 0 0 0 -0.6956 4.1834 -1.0901 C 0 0 0 0 0 0 0.7067 4.1893 -0.4405 C 0 0 0 0 0 0 1.1015 5.5941 0.0437 C 0 0 0 0 0 0 -1.2503 6.2677 0.2794 C 0 0 0 0 0 0 -1.7428 4.8967 -0.2083 C 0 0 0 0 0 0 0.4741 7.4096 1.6312 C 0 0 0 0 0 0 1.5963 7.1600 2.6201 C 0 0 0 0 0 0 1.3196 6.5439 3.8605 C 0 0 0 0 0 0 2.3635 6.2912 4.7711 C 0 0 0 0 0 0 3.6842 6.6556 4.4488 C 0 0 0 0 0 0 3.9627 7.2784 3.2177 C 0 0 0 0 0 0 2.9216 7.5327 2.3045 C 0 0 0 0 0 0 3.5552 -2.8072 -2.6219 H 0 0 0 0 0 0 4.1792 -1.3772 -3.4795 H 0 0 0 0 0 0 5.2686 -2.4122 -2.5649 H 0 0 0 0 0 0 3.4766 0.0867 0.7391 H 0 0 0 0 0 0 1.3136 1.2039 1.2636 H 0 0 0 0 0 0 -0.2551 -0.0544 -2.5475 H 0 0 0 0 0 0 1.8782 -1.1664 -3.0791 H 0 0 0 0 0 0 -2.0015 1.5175 -2.9083 H 0 0 0 0 0 0 -2.8105 3.2288 -4.5125 H 0 0 0 0 0 0 -2.1302 4.5818 -3.4909 H 0 0 0 0 0 0 -0.5219 2.2528 -4.8042 H 0 0 0 0 0 0 0.1967 3.5843 -3.7700 H 0 0 0 0 0 0 -0.5938 4.7770 -1.9954 H 0 0 0 0 0 0 0.7650 3.5211 0.4149 H 0 0 0 0 0 0 1.4453 3.8203 -1.1548 H 0 0 0 0 0 0 1.2439 6.2623 -0.8076 H 0 0 0 0 0 0 2.0662 5.5228 0.5481 H 0 0 0 0 0 0 -1.1736 6.9604 -0.5611 H 0 0 0 0 0 0 -1.9923 6.6852 0.9626 H 0 0 0 0 0 0 -2.6703 5.0177 -0.7713 H 0 0 0 0 0 0 -2.0108 4.2933 0.6577 H 0 0 0 0 0 0 0.7698 8.1597 0.8951 H 0 0 0 0 0 0 -0.3659 7.8335 2.1850 H 0 0 0 0 0 0 0.3119 6.2654 4.1365 H 0 0 0 0 0 0 2.1546 5.8237 5.7240 H 0 0 0 0 0 0 4.4841 6.4662 5.1519 H 0 0 0 0 0 0 4.9781 7.5663 2.9808 H 0 0 0 0 0 0 3.1574 8.0195 1.3682 H 0 0 0 0 0 0 0.0660 6.1498 0.9594 N 0 3 0 0 0 0 -0.0492 5.4763 1.7065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 56 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 56 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04241368 > 44.6029 > 7.66183e-05 > 1 > 12_R_9_16_13 > 12_R_9_16_13 > ZINC04241368-3576 $$$$ ZINC04247710 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.3834 11.8759 -3.8088 C 0 0 0 0 0 0 4.7785 10.5974 -4.1749 N 0 0 0 0 0 0 5.2804 10.0296 -5.4240 C 0 0 0 0 0 0 3.8289 9.9877 -3.4168 C 0 0 0 0 0 0 3.5799 10.4030 -2.0879 C 0 0 0 0 0 0 2.5964 9.7735 -1.3017 C 0 0 0 0 0 0 1.8302 8.7047 -1.8216 C 0 0 0 0 0 0 2.0765 8.2858 -3.1498 C 0 0 0 0 0 0 3.0598 8.9189 -3.9334 C 0 0 0 0 0 0 0.8288 8.0617 -1.0216 N 0 0 0 0 0 0 0.9996 7.6818 0.2581 C 0 0 0 0 0 0 2.0251 7.7985 0.9300 O 0 0 0 0 0 0 -0.2698 7.0845 0.8442 C 0 0 0 0 0 0 -1.2039 7.0065 -0.3719 C 0 0 1 0 0 0 -2.1187 7.5692 -0.1825 H 0 0 0 0 0 0 -0.4069 7.7486 -1.4501 C 0 0 0 0 0 0 -0.8827 7.9724 -2.5655 O 0 0 0 0 0 0 -1.5805 5.6555 -0.8799 N 0 0 2 0 0 0 -0.4336 4.8093 -0.9554 N 0 0 0 0 0 0 -0.1655 3.7476 -0.1705 C 0 0 0 0 0 0 0.9632 2.9516 -0.4540 C 0 0 0 0 0 0 1.2708 1.8406 0.3558 C 0 0 0 0 0 0 0.4503 1.5186 1.4540 C 0 0 0 0 0 0 -0.6783 2.3098 1.7414 C 0 0 0 0 0 0 -0.9854 3.4210 0.9322 C 0 0 0 0 0 0 6.1143 11.7370 -3.0112 H 0 0 0 0 0 0 5.8906 12.3468 -4.6518 H 0 0 0 0 0 0 4.6241 12.5783 -3.4623 H 0 0 0 0 0 0 4.5550 10.1722 -6.2259 H 0 0 0 0 0 0 6.2201 10.4877 -5.7349 H 0 0 0 0 0 0 5.4688 8.9607 -5.3151 H 0 0 0 0 0 0 4.1467 11.2050 -1.6416 H 0 0 0 0 0 0 2.4441 10.1211 -0.2901 H 0 0 0 0 0 0 1.5102 7.4771 -3.5879 H 0 0 0 0 0 0 3.2014 8.5721 -4.9449 H 0 0 0 0 0 0 -0.6648 7.7529 1.6086 H 0 0 0 0 0 0 -0.0624 6.1234 1.3112 H 0 0 0 0 0 0 -2.0210 5.7411 -1.7981 H 0 0 0 0 0 0 0.0724 4.8065 -1.8344 H 0 0 0 0 0 0 1.6075 3.1860 -1.2886 H 0 0 0 0 0 0 2.1384 1.2361 0.1350 H 0 0 0 0 0 0 0.6866 0.6665 2.0754 H 0 0 0 0 0 0 -1.3104 2.0657 2.5826 H 0 0 0 0 0 0 -1.8549 4.0184 1.1636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC04247710 > 14_S_18_16_13_15 > 52.4966 > 0.000120293 > 1 > 14_S_18_16_13_15 > 18_R_19_14_38 > 14_S_18_16_13_15 > 18_R_19_14_38 > ZINC04247710-3577 $$$$ ZINC04247782 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.5727 5.4891 1.8468 C 0 0 0 0 0 0 2.7357 5.2058 0.9307 C 0 0 0 0 0 0 3.9702 5.7709 1.1302 C 0 0 0 0 0 0 5.0908 5.3068 -0.1041 S 0 0 0 0 0 0 3.9101 4.3026 -0.8923 C 0 0 0 0 0 0 2.6864 4.3553 -0.2355 C 0 0 0 0 0 0 1.4006 3.6486 -0.6501 C 0 0 1 0 0 0 0.5916 4.0125 -0.0179 H 0 0 0 0 0 0 0.9510 4.0609 -2.0576 C 0 0 0 0 0 0 1.2184 3.2808 -3.2099 C 0 0 0 0 0 0 0.7916 3.7102 -4.4808 C 0 0 0 0 0 0 0.0942 4.9238 -4.6178 C 0 0 0 0 0 0 -0.1760 5.7084 -3.4824 C 0 0 0 0 0 0 0.2504 5.2793 -2.2112 C 0 0 0 0 0 0 0.1115 1.4965 -0.6934 C 0 0 0 0 0 0 0.2370 -0.0317 -0.5707 C 0 0 0 0 0 0 0.7117 -0.4351 0.8296 C 0 0 0 0 0 0 2.0174 0.2937 1.1657 C 0 0 0 0 0 0 1.8700 1.8171 0.9992 C 0 0 0 0 0 0 4.3156 3.6679 -2.0200 N 0 0 0 0 0 0 4.3361 2.3508 -2.2521 C 0 0 0 0 0 0 3.6661 1.5401 -1.6070 O 0 0 0 0 0 0 5.1308 1.9319 -3.4200 C 0 0 0 0 0 0 5.3275 0.6945 -3.9695 C 0 0 0 0 0 0 6.1846 0.8797 -5.0904 C 0 0 0 0 0 0 6.4503 2.2183 -5.1453 C 0 0 0 0 0 0 5.8148 2.8743 -4.1347 O 0 0 0 0 0 0 4.4089 6.7001 2.2172 C 0 0 0 0 0 0 1.1695 4.5774 2.2858 H 0 0 0 0 0 0 1.8474 6.1354 2.6806 H 0 0 0 0 0 0 0.7659 5.9977 1.3180 H 0 0 0 0 0 0 1.7403 2.3391 -3.1490 H 0 0 0 0 0 0 0.9987 3.1107 -5.3569 H 0 0 0 0 0 0 -0.2309 5.2553 -5.5946 H 0 0 0 0 0 0 -0.7066 6.6446 -3.5911 H 0 0 0 0 0 0 0.0426 5.9078 -1.3562 H 0 0 0 0 0 0 -0.2323 1.7246 -1.7011 H 0 0 0 0 0 0 -0.6682 1.8591 -0.0211 H 0 0 0 0 0 0 -0.7238 -0.5037 -0.7846 H 0 0 0 0 0 0 0.9339 -0.4104 -1.3211 H 0 0 0 0 0 0 -0.0537 -0.1939 1.5695 H 0 0 0 0 0 0 0.8588 -1.5155 0.8818 H 0 0 0 0 0 0 2.3204 0.0578 2.1874 H 0 0 0 0 0 0 2.8200 -0.0737 0.5229 H 0 0 0 0 0 0 1.1736 2.2068 1.7429 H 0 0 0 0 0 0 2.8424 2.2624 1.2130 H 0 0 0 0 0 0 4.9477 4.1812 -2.6232 H 0 0 0 0 0 0 4.9069 -0.2313 -3.6040 H 0 0 0 0 0 0 6.5629 0.1289 -5.7706 H 0 0 0 0 0 0 7.0430 2.8381 -5.8048 H 0 0 0 0 0 0 4.2968 6.2375 3.1981 H 0 0 0 0 0 0 5.4576 6.9773 2.1028 H 0 0 0 0 0 0 3.8238 7.6201 2.2049 H 0 0 0 0 0 0 1.4010 2.1784 -0.3722 N 0 3 0 0 0 0 2.1274 1.8082 -0.9880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 54 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04247782 > 7_R_54_6_9_8 > 36.0871 > 6.6413e-05 > 1 > 7_R_54_6_9_8 > 7_R_54_6_9_8 > ZINC04247782-3578 $$$$ ZINC04247787 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.0169 5.4276 -0.0028 C 0 0 0 0 0 0 2.7491 3.9486 -0.1230 C 0 0 0 0 0 0 3.7686 3.0319 -0.1856 C 0 0 0 0 0 0 3.1680 1.4228 -0.3973 S 0 0 0 0 0 0 1.5158 1.9636 -0.3632 C 0 0 0 0 0 0 1.4410 3.3428 -0.2104 C 0 0 0 0 0 0 0.1692 4.1790 -0.1660 C 0 0 1 0 0 0 0.4429 5.2334 -0.1712 H 0 0 0 0 0 0 -0.6822 4.0285 -1.4322 C 0 0 0 0 0 0 -1.8134 3.1804 -1.5050 C 0 0 0 0 0 0 -2.5584 3.0743 -2.6955 C 0 0 0 0 0 0 -2.1886 3.8168 -3.8422 C 0 0 0 0 0 0 -1.0649 4.6601 -3.7677 C 0 0 0 0 0 0 -0.3182 4.7661 -2.5797 C 0 0 0 0 0 0 -2.8565 3.7758 -5.0448 O 0 0 0 0 0 0 -3.9746 2.9082 -5.1678 C 0 0 0 0 0 0 0.2251 4.2275 2.3484 C 0 0 0 0 0 0 -0.8012 4.5246 3.4374 C 0 0 0 0 0 0 -1.8529 5.3476 2.6987 C 0 0 0 0 0 0 -1.8243 4.8115 1.2600 C 0 0 0 0 0 0 0.5650 1.0118 -0.5343 N 0 0 0 0 0 0 -0.4048 0.6651 0.3190 C 0 0 0 0 0 0 -0.7879 1.3939 1.2381 O 0 0 0 0 0 0 -1.0792 -0.6100 0.0180 C 0 0 0 0 0 0 -2.1229 -1.2379 0.6411 C 0 0 0 0 0 0 -2.3625 -2.4405 -0.0811 C 0 0 0 0 0 0 -1.4473 -2.4609 -1.0947 C 0 0 0 0 0 0 -0.6581 -1.3516 -1.0495 O 0 0 0 0 0 0 5.2443 3.2683 -0.1215 C 0 0 0 0 0 0 2.6460 5.8350 0.9363 H 0 0 0 0 0 0 4.0813 5.6608 -0.0399 H 0 0 0 0 0 0 2.5590 5.9844 -0.8208 H 0 0 0 0 0 0 -2.1387 2.5941 -0.6608 H 0 0 0 0 0 0 -3.4127 2.4136 -2.7089 H 0 0 0 0 0 0 -0.7727 5.2272 -4.6409 H 0 0 0 0 0 0 0.5463 5.4151 -2.5686 H 0 0 0 0 0 0 -4.7715 3.1837 -4.4759 H 0 0 0 0 0 0 -4.3770 2.9816 -6.1783 H 0 0 0 0 0 0 -3.6931 1.8677 -5.0008 H 0 0 0 0 0 0 0.8402 3.3568 2.5840 H 0 0 0 0 0 0 0.8865 5.0868 2.2350 H 0 0 0 0 0 0 -0.3743 5.0486 4.2944 H 0 0 0 0 0 0 -1.2405 3.5938 3.8024 H 0 0 0 0 0 0 -1.5691 6.4017 2.7077 H 0 0 0 0 0 0 -2.8409 5.2734 3.1570 H 0 0 0 0 0 0 -1.8846 5.6348 0.5455 H 0 0 0 0 0 0 -2.6788 4.1580 1.0786 H 0 0 0 0 0 0 0.7752 0.2813 -1.2047 H 0 0 0 0 0 0 -2.6459 -0.8753 1.5144 H 0 0 0 0 0 0 -3.1079 -3.1987 0.1166 H 0 0 0 0 0 0 -1.2307 -3.1562 -1.8948 H 0 0 0 0 0 0 5.5197 3.7873 0.7969 H 0 0 0 0 0 0 5.7979 2.3288 -0.1460 H 0 0 0 0 0 0 5.5806 3.8692 -0.9669 H 0 0 0 0 0 0 -0.5710 4.0253 1.1166 N 0 3 0 0 0 0 -0.8259 3.0350 1.1546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 55 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04247787 > 7_R_55_6_9_8 > 45.5459 > 8.56469e-05 > 1 > 7_R_55_6_9_8 > 7_R_55_6_9_8 > ZINC04247787-3579 $$$$ ZINC04253085 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.9441 -0.3606 3.2508 C 0 0 0 0 0 0 -0.9319 -0.0795 2.1283 C 0 0 0 0 0 0 -0.6768 0.1608 -0.3159 C 0 0 0 0 0 0 -1.4046 0.4739 -1.6349 C 0 0 0 0 0 0 -2.0740 1.7746 -1.5923 N 0 0 0 0 0 0 -2.9107 2.0112 -0.4145 C 0 0 0 0 0 0 -2.1643 1.6946 0.8922 C 0 0 0 0 0 0 -2.0858 2.6098 -2.6617 C 0 0 0 0 0 0 -2.0961 2.0963 -3.9786 C 0 0 0 0 0 0 -2.1060 2.9628 -5.0873 C 0 0 0 0 0 0 -2.1014 4.3603 -4.9003 C 0 0 0 0 0 0 -2.0942 4.8791 -3.5915 C 0 0 0 0 0 0 -2.0848 4.0119 -2.4824 C 0 0 0 0 0 0 -2.1175 5.2084 -5.9438 N 0 0 0 0 0 0 -1.9773 5.0538 -7.2790 C 0 0 0 0 0 0 -0.8484 4.3876 -7.7819 C 0 0 0 0 0 0 -0.7021 4.2586 -9.1724 C 0 0 0 0 0 0 -1.5942 4.7414 -10.0544 N 0 0 0 0 0 0 -2.6824 5.3877 -9.5901 C 0 0 0 0 0 0 -2.9227 5.5707 -8.1976 C 0 0 0 0 0 0 -4.0894 6.2460 -7.7636 C 0 0 0 0 0 0 -5.0102 6.7498 -8.7021 C 0 0 0 0 0 0 -4.7734 6.5792 -10.0775 C 0 0 0 0 0 0 -3.6184 5.9008 -10.5093 C 0 0 0 0 0 0 -2.6778 -1.1131 2.9582 H 0 0 0 0 0 0 -1.4316 -0.7422 4.1356 H 0 0 0 0 0 0 -2.4818 0.5340 3.5655 H 0 0 0 0 0 0 -0.3581 -0.9939 1.9655 H 0 0 0 0 0 0 -0.2121 0.6780 2.4452 H 0 0 0 0 0 0 -0.2886 -0.8585 -0.3561 H 0 0 0 0 0 0 0.1861 0.8213 -0.2088 H 0 0 0 0 0 0 -0.6761 0.4462 -2.4481 H 0 0 0 0 0 0 -2.1451 -0.2965 -1.8582 H 0 0 0 0 0 0 -3.2867 3.0345 -0.3822 H 0 0 0 0 0 0 -3.7986 1.3819 -0.4991 H 0 0 0 0 0 0 -1.3735 2.4303 1.0512 H 0 0 0 0 0 0 -2.8598 1.7970 1.7255 H 0 0 0 0 0 0 -2.1172 1.0337 -4.1654 H 0 0 0 0 0 0 -2.1280 2.5439 -6.0831 H 0 0 0 0 0 0 -2.0844 5.9466 -3.4260 H 0 0 0 0 0 0 -2.0556 4.4491 -1.4966 H 0 0 0 0 0 0 -2.4458 6.1339 -5.7093 H 0 0 0 0 0 0 -0.0917 3.9926 -7.1210 H 0 0 0 0 0 0 0.1587 3.7560 -9.5890 H 0 0 0 0 0 0 -4.2944 6.3722 -6.7123 H 0 0 0 0 0 0 -5.9015 7.2652 -8.3690 H 0 0 0 0 0 0 -5.4774 6.9643 -10.8020 H 0 0 0 0 0 0 -3.4346 5.7647 -11.5641 H 0 0 0 0 0 0 -1.5784 0.3286 0.8530 N 0 3 0 0 0 0 -2.3487 -0.3027 0.6858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 49 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04253085 > 23.8079 > 5.91863e-05 > 1 > ZINC04253085-3580 $$$$ ZINC04253181 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.9477 11.7395 6.0417 C 0 0 0 0 0 0 -3.9537 10.7612 5.3937 C 0 0 0 0 0 0 -5.2965 10.4700 3.2772 C 0 0 0 0 0 0 -4.3960 11.3454 2.3855 C 0 0 0 0 0 0 -3.7048 8.6977 4.0387 C 0 0 0 0 0 0 -4.5183 7.5258 3.5151 C 0 0 0 0 0 0 -4.1836 6.9293 2.2807 C 0 0 0 0 0 0 -4.9291 5.8350 1.7969 C 0 0 0 0 0 0 -6.0115 5.3388 2.5511 C 0 0 0 0 0 0 -6.3522 5.9307 3.7806 C 0 0 0 0 0 0 -5.6099 7.0252 4.2625 C 0 0 0 0 0 0 -5.9631 7.6217 5.4410 O 0 0 0 0 0 0 -4.5631 5.1757 0.4772 C 0 0 0 0 0 0 -3.4842 4.1109 0.6110 C 0 0 0 0 0 0 -2.1736 4.3507 0.3925 C 0 0 0 0 0 0 -1.1874 3.3820 0.4995 N 0 0 0 0 0 0 -1.4713 2.1045 0.8242 C 0 0 0 0 0 0 -0.4362 1.1516 0.9132 C 0 0 0 0 0 0 -0.7331 -0.1827 1.2523 C 0 0 0 0 0 0 -2.0636 -0.5695 1.5033 C 0 0 0 0 0 0 -3.1018 0.3785 1.4153 C 0 0 0 0 0 0 -2.8143 1.7195 1.0757 C 0 0 0 0 0 0 -3.9108 2.7311 0.9771 C 0 0 0 0 0 0 -5.0918 2.4437 1.1905 O 0 0 0 0 0 0 -5.3504 12.4572 5.3264 H 0 0 0 0 0 0 -5.7836 11.2171 6.5093 H 0 0 0 0 0 0 -4.4546 12.3206 6.8227 H 0 0 0 0 0 0 -3.4975 10.1774 6.1954 H 0 0 0 0 0 0 -3.1378 11.3082 4.9192 H 0 0 0 0 0 0 -5.7713 9.7039 2.6620 H 0 0 0 0 0 0 -6.1243 11.0707 3.6551 H 0 0 0 0 0 0 -4.9755 11.7595 1.5588 H 0 0 0 0 0 0 -3.9748 12.1932 2.9263 H 0 0 0 0 0 0 -3.5754 10.7813 1.9422 H 0 0 0 0 0 0 -3.1595 8.3312 4.9100 H 0 0 0 0 0 0 -2.9546 9.0147 3.3138 H 0 0 0 0 0 0 -3.3467 7.2947 1.7020 H 0 0 0 0 0 0 -6.5808 4.4919 2.1904 H 0 0 0 0 0 0 -7.1892 5.5313 4.3362 H 0 0 0 0 0 0 -6.5889 7.0923 5.9266 H 0 0 0 0 0 0 -4.2176 5.9419 -0.2174 H 0 0 0 0 0 0 -5.4536 4.7456 0.0147 H 0 0 0 0 0 0 -1.8042 5.3257 0.1095 H 0 0 0 0 0 0 0.5896 1.4308 0.7223 H 0 0 0 0 0 0 0.0612 -0.9125 1.3184 H 0 0 0 0 0 0 -2.2892 -1.5949 1.7614 H 0 0 0 0 0 0 -4.1215 0.0738 1.6065 H 0 0 0 0 0 0 -0.2240 3.6125 0.2907 H 0 0 0 0 0 0 -4.5889 9.8274 4.4239 N 0 3 0 0 0 0 -5.3070 9.3243 4.9453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 43 1 0 0 0 15 16 1 0 0 0 16 48 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04253181 > 33.5914 > 8.6205e-05 > 1 > ZINC04253181-3581 $$$$ ZINC04253181 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.9338 11.7564 5.9874 C 0 0 0 0 0 0 -3.9380 10.8052 5.3031 C 0 0 0 0 0 0 -5.3635 10.4500 3.2516 C 0 0 0 0 0 0 -4.5335 11.3468 2.3137 C 0 0 0 0 0 0 -3.6805 8.7394 3.9543 C 0 0 0 0 0 0 -4.4745 7.5349 3.4760 C 0 0 0 0 0 0 -4.1700 6.9375 2.2343 C 0 0 0 0 0 0 -4.8889 5.8067 1.7961 C 0 0 0 0 0 0 -5.9145 5.2746 2.6023 C 0 0 0 0 0 0 -6.2294 5.8705 3.8373 C 0 0 0 0 0 0 -5.5133 7.0012 4.2742 C 0 0 0 0 0 0 -5.8399 7.5986 5.4600 O 0 0 0 0 0 0 -4.5446 5.1388 0.4764 C 0 0 0 0 0 0 -3.5168 4.0348 0.6595 C 0 0 0 0 0 0 -2.1460 4.3468 0.6477 C 0 0 0 0 0 0 -1.1731 3.4357 0.8138 N 0 0 0 0 0 0 -1.5182 2.1446 0.9895 C 0 0 0 0 0 0 -0.5049 1.1819 1.1592 C 0 0 0 0 0 0 -0.8120 -0.1783 1.3492 C 0 0 0 0 0 0 -2.1547 -0.5940 1.3748 C 0 0 0 0 0 0 -3.1867 0.3490 1.2085 C 0 0 0 0 0 0 -2.8765 1.7167 1.0137 C 0 0 0 0 0 0 -3.8898 2.6883 0.8431 C 0 0 0 0 0 0 -5.2153 2.3448 0.8539 O 0 0 0 0 0 0 -5.3919 12.4536 5.2851 H 0 0 0 0 0 0 -5.7301 11.2114 6.4965 H 0 0 0 0 0 0 -4.4258 12.3610 6.7405 H 0 0 0 0 0 0 -3.4269 10.2446 6.0880 H 0 0 0 0 0 0 -3.1627 11.3743 4.7879 H 0 0 0 0 0 0 -5.8390 9.6629 2.6642 H 0 0 0 0 0 0 -6.1934 11.0263 3.6616 H 0 0 0 0 0 0 -5.1627 11.7337 1.5106 H 0 0 0 0 0 0 -4.1175 12.2131 2.8287 H 0 0 0 0 0 0 -3.7148 10.8064 1.8386 H 0 0 0 0 0 0 -3.0847 8.3995 4.8030 H 0 0 0 0 0 0 -2.9741 9.0754 3.1947 H 0 0 0 0 0 0 -3.3731 7.3278 1.6171 H 0 0 0 0 0 0 -6.4557 4.3976 2.2731 H 0 0 0 0 0 0 -7.0244 5.4448 4.4333 H 0 0 0 0 0 0 -6.4221 7.0516 5.9789 H 0 0 0 0 0 0 -4.1587 5.8800 -0.2246 H 0 0 0 0 0 0 -5.4504 4.7422 0.0150 H 0 0 0 0 0 0 -1.8163 5.3658 0.5080 H 0 0 0 0 0 0 0.5254 1.5029 1.1383 H 0 0 0 0 0 0 -0.0175 -0.9011 1.4747 H 0 0 0 0 0 0 -2.3903 -1.6404 1.5218 H 0 0 0 0 0 0 -4.2057 -0.0013 1.2363 H 0 0 0 0 0 0 -5.3462 1.4100 0.8738 H 0 0 0 0 0 0 -4.5845 9.8418 4.3704 N 0 3 0 0 0 0 -5.2610 9.3199 4.9275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 49 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 43 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04253181 > -1.79037 > 7.87117e-05 > 1 > ZINC04253181-3582 $$$$ ZINC04253459 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.7138 2.0003 1.4435 C 0 0 0 0 0 0 -4.3571 3.0489 0.4335 C 0 0 0 0 0 0 -5.2257 3.9222 -0.1732 C 0 0 0 0 0 0 -4.5252 4.7471 -1.0547 N 0 0 0 0 0 0 -3.1809 4.4010 -1.0305 C 0 0 0 0 0 0 -3.0561 3.3335 -0.0968 C 0 0 0 0 0 0 -1.7649 2.7939 0.1123 C 0 0 0 0 0 0 -0.6293 3.2829 -0.5752 C 0 0 0 0 0 0 -0.7890 4.3426 -1.4995 C 0 0 0 0 0 0 -2.0615 4.9005 -1.7248 C 0 0 0 0 0 0 0.6969 2.6659 -0.3060 C 0 0 0 0 0 0 0.8837 1.7744 0.5282 O 0 0 0 0 0 0 1.6991 3.2146 -1.0152 O 0 0 0 0 0 0 3.0152 2.6797 -0.9533 C 0 0 0 0 0 0 3.7768 3.1289 0.3184 C 0 0 0 0 0 0 3.5305 3.1320 2.7929 C 0 0 0 0 0 0 3.0226 2.3117 3.9944 C 0 0 0 0 0 0 3.7219 1.0746 4.0373 O 0 0 0 0 0 0 3.5067 0.2756 2.8813 C 0 0 0 0 0 0 4.0387 1.0328 1.6490 C 0 0 0 0 0 0 -5.1104 5.7983 -1.8776 C 0 0 0 0 0 0 -5.8234 5.2352 -3.0965 C 0 0 0 0 0 0 -5.1321 4.4133 -4.0130 C 0 0 0 0 0 0 -5.7956 3.8958 -5.1424 C 0 0 0 0 0 0 -7.1525 4.1997 -5.3631 C 0 0 0 0 0 0 -7.8456 5.0217 -4.4540 C 0 0 0 0 0 0 -7.1827 5.5392 -3.3242 C 0 0 0 0 0 0 -6.7071 4.0334 0.0170 C 0 0 0 0 0 0 -5.1480 2.4475 2.3380 H 0 0 0 0 0 0 -5.4426 1.2977 1.0382 H 0 0 0 0 0 0 -3.8433 1.4238 1.7543 H 0 0 0 0 0 0 -1.6655 1.9791 0.8136 H 0 0 0 0 0 0 0.0533 4.7399 -2.0490 H 0 0 0 0 0 0 -2.1808 5.7046 -2.4354 H 0 0 0 0 0 0 3.0001 1.5936 -1.0549 H 0 0 0 0 0 0 3.5452 3.0566 -1.8285 H 0 0 0 0 0 0 4.8521 3.0248 0.1626 H 0 0 0 0 0 0 3.5998 4.1963 0.4633 H 0 0 0 0 0 0 4.5786 3.3991 2.9430 H 0 0 0 0 0 0 2.9700 4.0666 2.7312 H 0 0 0 0 0 0 1.9471 2.1373 3.9276 H 0 0 0 0 0 0 3.2002 2.8532 4.9244 H 0 0 0 0 0 0 2.4465 0.0388 2.7736 H 0 0 0 0 0 0 4.0345 -0.6714 3.0007 H 0 0 0 0 0 0 3.8572 0.4361 0.7542 H 0 0 0 0 0 0 5.1202 1.1572 1.7346 H 0 0 0 0 0 0 -5.7957 6.3854 -1.2657 H 0 0 0 0 0 0 -4.3319 6.4865 -2.2053 H 0 0 0 0 0 0 -4.0920 4.1720 -3.8501 H 0 0 0 0 0 0 -5.2644 3.2646 -5.8400 H 0 0 0 0 0 0 -7.6620 3.8031 -6.2296 H 0 0 0 0 0 0 -8.8867 5.2558 -4.6244 H 0 0 0 0 0 0 -7.7253 6.1690 -2.6341 H 0 0 0 0 0 0 -7.2346 3.8101 -0.9106 H 0 0 0 0 0 0 -7.0665 3.3354 0.7726 H 0 0 0 0 0 0 -6.9892 5.0361 0.3373 H 0 0 0 0 0 0 3.3816 2.3605 1.5328 N 0 3 0 0 0 0 2.3841 2.1704 1.4287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04253459 > 44.157 > 8.36005e-05 > 1 > ZINC04253459-3583 $$$$ ZINC04262938 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.0126 1.6914 -0.3027 C 0 0 0 0 0 0 -0.0674 0.1646 -0.1508 C 0 0 0 0 0 0 -1.5029 -0.3306 0.0875 C 0 0 0 0 0 0 -1.5542 -1.8568 0.2817 C 0 0 0 0 0 0 0.7477 -1.8518 1.1596 C 0 0 0 0 0 0 0.8342 -0.3247 0.9937 C 0 0 0 0 0 0 -0.7279 -3.7609 1.6653 C 0 0 0 0 0 0 -1.9871 -4.3141 2.1606 N 0 0 0 0 0 0 -2.2327 -4.6331 3.5480 C 0 0 0 0 0 0 -3.6647 -5.1880 3.5050 C 0 0 1 0 0 0 -4.3573 -4.4490 3.9102 H 0 0 0 0 0 0 -3.9085 -5.3256 2.1105 O 0 0 0 0 0 0 -2.9724 -4.8017 1.3298 C 0 0 0 0 0 0 -2.9907 -4.7391 0.1064 O 0 0 0 0 0 0 -3.8383 -6.5291 4.2324 C 0 0 0 0 0 0 -5.2284 -6.7923 4.3269 O 0 0 0 0 0 0 -5.6447 -7.9657 4.9247 C 0 0 0 0 0 0 -4.7539 -8.9051 5.5047 C 0 0 0 0 0 0 -5.2408 -10.0821 6.1036 C 0 0 0 0 0 0 -6.6221 -10.3409 6.1343 C 0 0 0 0 0 0 -7.5226 -9.4210 5.5640 C 0 0 0 0 0 0 -7.0360 -8.2333 4.9584 C 0 0 0 0 0 0 -7.9576 -7.3244 4.3898 C 0 0 0 0 0 0 -9.3401 -7.5917 4.4241 C 0 0 0 0 0 0 -9.8153 -8.7709 5.0274 C 0 0 0 0 0 0 -8.9079 -9.6843 5.5963 C 0 0 0 0 0 0 1.0041 2.0340 -0.5014 H 0 0 0 0 0 0 -0.6328 2.0289 -1.1347 H 0 0 0 0 0 0 -0.3621 2.2028 0.5954 H 0 0 0 0 0 0 0.2950 -0.2694 -1.0854 H 0 0 0 0 0 0 -1.9308 0.1697 0.9583 H 0 0 0 0 0 0 -2.1353 -0.0514 -0.7578 H 0 0 0 0 0 0 -1.2835 -2.3645 -0.6465 H 0 0 0 0 0 0 -2.5860 -2.1331 0.4989 H 0 0 0 0 0 0 1.1530 -2.3437 0.2726 H 0 0 0 0 0 0 1.3774 -2.1530 1.9987 H 0 0 0 0 0 0 1.8690 -0.0372 0.7965 H 0 0 0 0 0 0 0.5579 0.1704 1.9266 H 0 0 0 0 0 0 -0.4306 -4.3062 0.7655 H 0 0 0 0 0 0 0.0327 -4.0084 2.4078 H 0 0 0 0 0 0 -1.5185 -5.3841 3.8910 H 0 0 0 0 0 0 -2.1611 -3.7573 4.1938 H 0 0 0 0 0 0 -3.3180 -7.3257 3.6977 H 0 0 0 0 0 0 -3.4185 -6.4560 5.2369 H 0 0 0 0 0 0 -3.6868 -8.7510 5.5079 H 0 0 0 0 0 0 -4.5534 -10.7908 6.5424 H 0 0 0 0 0 0 -6.9867 -11.2473 6.5965 H 0 0 0 0 0 0 -7.6110 -6.4158 3.9208 H 0 0 0 0 0 0 -10.0370 -6.8917 3.9861 H 0 0 0 0 0 0 -10.8759 -8.9762 5.0533 H 0 0 0 0 0 0 -9.2819 -10.5876 6.0564 H 0 0 0 0 0 0 -0.6544 -2.2995 1.3852 N 0 3 0 0 0 0 -0.9721 -1.8270 2.2197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 52 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 52 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04262938 > 10_R_12_15_9_11 > 45.5347 > 0.000110641 > 1 > 10_R_12_15_9_11 > 10_R_12_15_9_11 > ZINC04262938-3584 $$$$ ZINC04263392 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.2417 2.3371 7.8567 C 0 0 0 0 0 0 2.7372 2.3170 7.8831 C 0 0 0 0 0 0 3.5714 1.9396 8.8956 C 0 0 0 0 0 0 4.9070 2.1139 8.4522 C 0 0 0 0 0 0 4.8691 2.5954 7.1754 C 0 0 0 0 0 0 3.5310 2.7157 6.8117 N 0 0 0 0 0 0 3.0427 3.1661 5.5219 C 0 0 0 0 0 0 2.8602 1.9631 4.5765 C 0 0 0 0 0 0 2.7209 1.2501 2.2226 C 0 0 0 0 0 0 2.3176 1.6547 0.7952 C 0 0 0 0 0 0 0.9140 2.0818 0.7713 N 0 0 0 0 0 0 0.6627 3.2261 1.6573 C 0 0 0 0 0 0 1.0704 2.8751 3.1047 C 0 0 0 0 0 0 -0.0507 1.2705 0.2691 C 0 0 0 0 0 0 0.1709 0.0916 0.0096 O 0 0 0 0 0 0 -1.4301 1.8303 0.0559 C 0 0 0 0 0 0 -1.6249 3.0551 -0.6228 C 0 0 0 0 0 0 -2.9269 3.5499 -0.8397 C 0 0 0 0 0 0 -4.0590 2.8246 -0.4002 C 0 0 0 0 0 0 -3.8586 1.5865 0.2532 C 0 0 0 0 0 0 -2.5576 1.0900 0.4715 C 0 0 0 0 0 0 -5.4231 3.3480 -0.6237 N 0 3 0 0 0 0 -6.3701 2.6814 -0.2206 O 0 0 0 0 0 0 -5.5384 4.4315 -1.1866 O 0 5 0 0 0 0 6.0071 2.9586 6.2752 C 0 0 0 0 0 0 0.8466 1.7245 7.0476 H 0 0 0 0 0 0 0.8375 1.9434 8.7904 H 0 0 0 0 0 0 0.8646 3.3539 7.7456 H 0 0 0 0 0 0 3.2574 1.5808 9.8665 H 0 0 0 0 0 0 5.8049 1.9133 9.0208 H 0 0 0 0 0 0 3.7489 3.8883 5.1117 H 0 0 0 0 0 0 2.1109 3.7084 5.6788 H 0 0 0 0 0 0 2.1366 1.2595 4.9924 H 0 0 0 0 0 0 3.8085 1.4234 4.5378 H 0 0 0 0 0 0 2.1661 0.3565 2.5184 H 0 0 0 0 0 0 3.7780 0.9777 2.2351 H 0 0 0 0 0 0 2.5126 0.8303 0.1043 H 0 0 0 0 0 0 2.9415 2.4756 0.4381 H 0 0 0 0 0 0 1.2323 4.0830 1.2934 H 0 0 0 0 0 0 -0.3788 3.5486 1.6617 H 0 0 0 0 0 0 0.3773 2.1295 3.5010 H 0 0 0 0 0 0 0.9562 3.7639 3.7263 H 0 0 0 0 0 0 -0.7801 3.6189 -0.9929 H 0 0 0 0 0 0 -3.0606 4.4890 -1.3591 H 0 0 0 0 0 0 -4.7108 1.0066 0.5802 H 0 0 0 0 0 0 -2.4294 0.1296 0.9527 H 0 0 0 0 0 0 6.0028 4.0249 6.0481 H 0 0 0 0 0 0 6.9609 2.7348 6.7551 H 0 0 0 0 0 0 5.9737 2.3994 5.3413 H 0 0 0 0 0 0 2.4633 2.3478 3.1951 N 0 3 0 0 0 0 3.0800 3.1009 2.9216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 3 22 1 24 -1 50 1 M END > ZINC04263392 > 73.1356 > 9.82538e-05 > 1 > ZINC04263392-3585 $$$$ ZINC04263700 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.1428 0.9696 -11.4830 C 0 0 0 0 0 0 1.6755 1.3251 -11.2703 C 0 0 0 0 0 0 0.9872 1.6089 -12.2481 O 0 0 0 0 0 0 1.1481 1.3096 -9.8739 C 0 0 0 0 0 0 -0.2062 1.6393 -9.6480 C 0 0 0 0 0 0 -0.7385 1.6356 -8.3448 C 0 0 0 0 0 0 0.0656 1.3030 -7.2381 C 0 0 0 0 0 0 1.4252 0.9710 -7.4594 C 0 0 0 0 0 0 1.9592 0.9749 -8.7642 C 0 0 0 0 0 0 -0.5402 1.3264 -6.0012 O 0 0 0 0 0 0 0.2322 0.9831 -4.8632 C 0 0 0 0 0 0 -0.7127 1.0977 -3.6585 C 0 0 1 0 0 0 -1.6531 0.5943 -3.8921 H 0 0 0 0 0 0 -0.1148 0.5409 -2.3549 C 0 0 0 0 0 0 -0.1038 1.1980 0.0492 C 0 0 0 0 0 0 -0.8595 2.0865 1.0458 C 0 0 0 0 0 0 -2.3036 1.6538 1.2184 C 0 0 0 0 0 0 -3.0325 2.1000 2.3400 C 0 0 0 0 0 0 -4.3822 1.7344 2.4972 C 0 0 0 0 0 0 -5.0096 0.9250 1.5326 C 0 0 0 0 0 0 -4.2874 0.4778 0.4102 C 0 0 0 0 0 0 -2.9329 0.8379 0.2456 C 0 0 0 0 0 0 -2.1689 0.3201 -0.9657 C 0 0 0 0 0 0 -0.9634 2.4694 -3.4128 O 0 0 0 0 0 0 3.3432 -0.0438 -11.1370 H 0 0 0 0 0 0 3.3895 1.0241 -12.5434 H 0 0 0 0 0 0 3.7853 1.6665 -10.9462 H 0 0 0 0 0 0 -0.8467 1.8986 -10.4807 H 0 0 0 0 0 0 -1.7779 1.8914 -8.1984 H 0 0 0 0 0 0 2.0865 0.7090 -6.6484 H 0 0 0 0 0 0 2.9999 0.7170 -8.8953 H 0 0 0 0 0 0 1.0975 1.6396 -4.7510 H 0 0 0 0 0 0 0.5893 -0.0438 -4.9612 H 0 0 0 0 0 0 0.9160 0.8919 -2.2790 H 0 0 0 0 0 0 -0.0699 -0.5496 -2.3657 H 0 0 0 0 0 0 0.0832 0.2146 0.4848 H 0 0 0 0 0 0 0.8699 1.6473 -0.1525 H 0 0 0 0 0 0 -0.3555 2.0721 2.0141 H 0 0 0 0 0 0 -0.8541 3.1249 0.7097 H 0 0 0 0 0 0 -2.5671 2.7298 3.0862 H 0 0 0 0 0 0 -4.9395 2.0779 3.3580 H 0 0 0 0 0 0 -6.0473 0.6470 1.6576 H 0 0 0 0 0 0 -4.7868 -0.1478 -0.3168 H 0 0 0 0 0 0 -2.8105 0.4058 -1.8438 H 0 0 0 0 0 0 -1.9725 -0.7424 -0.8117 H 0 0 0 0 0 0 -1.1547 2.8777 -4.2554 H 0 0 0 0 0 0 -0.8937 1.0455 -1.1965 N 0 3 2 0 0 0 -1.1484 1.9797 -1.5112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 47 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04263700 > 12_R_24_11_14_13 > 47_R_14_23_15_48 > 31.216 > 6.49576e-05 > 1 > 12_R_24_11_14_13 > 47_R_14_23_15_48 > 12_R_24_11_14_13 > 47_R_14_23_15_48 > ZINC04263700-3586 $$$$ ZINC04265243 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.3592 3.4231 1.3084 C 0 0 0 0 0 0 -2.1510 3.2311 0.4146 C 0 0 0 0 0 0 -2.0439 2.0809 -0.3940 C 0 0 0 0 0 0 -0.9040 1.8865 -1.1979 C 0 0 0 0 0 0 0.1313 2.8413 -1.1967 C 0 0 0 0 0 0 0.0261 3.9956 -0.3936 C 0 0 0 0 0 0 -1.1152 4.1881 0.4105 C 0 0 0 0 0 0 1.1228 5.0421 -0.4180 C 0 0 0 0 0 0 0.9258 6.0090 -1.4875 N 0 0 0 0 0 0 0.0766 7.0489 -1.4967 C 0 0 0 0 0 0 -0.3478 7.6082 -2.7188 C 0 0 0 0 0 0 -1.1717 8.7430 -2.5878 C 0 0 0 0 0 0 -1.6496 9.1514 -1.4077 N 0 0 0 0 0 0 -1.2121 8.5199 -0.3279 C 0 0 0 0 0 0 -0.4022 7.4704 -0.3230 N 0 0 0 0 0 0 0.0446 7.1008 -4.0494 C 0 0 0 0 0 0 0.9116 7.8864 -4.8403 C 0 0 0 0 0 0 1.3040 7.4656 -6.1230 C 0 0 0 0 0 0 0.8307 6.2476 -6.6377 C 0 0 0 0 0 0 -0.0352 5.4525 -5.8669 C 0 0 0 0 0 0 -0.4346 5.8668 -4.5772 C 0 0 0 0 0 0 -1.3801 4.9646 -3.7894 C 0 0 0 0 0 0 -3.5115 5.6374 -4.8529 C 0 0 0 0 0 0 -3.4572 5.0089 -2.4675 C 0 0 0 0 0 0 -3.1874 2.9450 2.2737 H 0 0 0 0 0 0 -3.5552 4.4812 1.4850 H 0 0 0 0 0 0 -4.2519 2.9813 0.8650 H 0 0 0 0 0 0 -2.8212 1.3292 -0.3788 H 0 0 0 0 0 0 -0.8129 0.9906 -1.7962 H 0 0 0 0 0 0 1.0113 2.6805 -1.8036 H 0 0 0 0 0 0 -1.1838 5.0706 1.0327 H 0 0 0 0 0 0 1.1660 5.5533 0.5459 H 0 0 0 0 0 0 2.0893 4.5531 -0.5468 H 0 0 0 0 0 0 1.4827 5.8756 -2.3192 H 0 0 0 0 0 0 -1.5341 9.2675 -3.4598 H 0 0 0 0 0 0 -1.5976 8.8488 0.6250 H 0 0 0 0 0 0 1.2943 8.8271 -4.4665 H 0 0 0 0 0 0 1.9731 8.0777 -6.7124 H 0 0 0 0 0 0 1.1382 5.9237 -7.6231 H 0 0 0 0 0 0 -0.3809 4.5156 -6.2815 H 0 0 0 0 0 0 -1.4845 3.9915 -4.2727 H 0 0 0 0 0 0 -0.9334 4.7590 -2.8220 H 0 0 0 0 0 0 -3.7515 4.6332 -5.2064 H 0 0 0 0 0 0 -4.4493 6.1720 -4.6934 H 0 0 0 0 0 0 -2.9756 6.1563 -5.6494 H 0 0 0 0 0 0 -2.9036 5.1478 -1.5384 H 0 0 0 0 0 0 -4.4253 5.4954 -2.3395 H 0 0 0 0 0 0 -3.6272 3.9395 -2.6045 H 0 0 0 0 0 0 -2.7099 5.5913 -3.6064 N 0 3 0 0 0 0 -2.5073 6.5473 -3.3493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 49 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 49 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04265243 > -78.0436 > 7.26209e-05 > 1 > ZINC04265243-3587 $$$$ ZINC04265494 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.6569 0.9532 -1.7635 C 0 0 0 0 0 0 3.0733 -0.5656 -0.6376 C 0 0 0 0 0 0 3.4717 1.6776 0.3110 C 0 0 0 0 0 0 3.6344 3.1594 -0.0067 C 0 0 0 0 0 0 4.8896 3.7600 0.2464 C 0 0 0 0 0 0 5.0983 5.1238 -0.0215 C 0 0 0 0 0 0 4.0509 5.8999 -0.5425 C 0 0 0 0 0 0 2.7992 5.3091 -0.7931 C 0 0 0 0 0 0 2.5641 3.9388 -0.5366 C 0 0 0 0 0 0 1.2149 3.4036 -0.8300 C 0 0 0 0 0 0 0.0535 4.0688 -0.4223 C 0 0 0 0 0 0 -1.1671 3.5002 -0.7947 C 0 0 0 0 0 0 -1.2187 2.3760 -1.5063 N 0 0 0 0 0 0 -0.0698 1.8278 -1.8581 C 0 0 0 0 0 0 1.1545 2.2484 -1.5293 N 0 0 0 0 0 0 -2.3460 4.0313 -0.4660 N 0 0 0 0 0 0 -2.6048 5.2370 0.2981 C 0 0 0 0 0 0 -4.0852 5.5276 0.4166 C 0 0 0 0 0 0 -4.8448 5.7962 -0.7414 C 0 0 0 0 0 0 -6.2243 6.0613 -0.6369 C 0 0 0 0 0 0 -6.8483 6.0570 0.6255 C 0 0 0 0 0 0 -6.0930 5.7870 1.7832 C 0 0 0 0 0 0 -4.7133 5.5220 1.6794 C 0 0 0 0 0 0 5.5479 0.6248 -1.2261 H 0 0 0 0 0 0 4.5593 0.3419 -2.6619 H 0 0 0 0 0 0 4.8199 1.9791 -2.0971 H 0 0 0 0 0 0 2.1268 -0.6190 -0.0969 H 0 0 0 0 0 0 2.9477 -1.1251 -1.5660 H 0 0 0 0 0 0 3.8360 -1.0668 -0.0393 H 0 0 0 0 0 0 4.2759 1.3429 0.9690 H 0 0 0 0 0 0 2.5462 1.5456 0.8749 H 0 0 0 0 0 0 5.7085 3.1852 0.6568 H 0 0 0 0 0 0 6.0592 5.5796 0.1773 H 0 0 0 0 0 0 4.2061 6.9507 -0.7478 H 0 0 0 0 0 0 2.0048 5.9217 -1.1974 H 0 0 0 0 0 0 0.1045 4.9859 0.1460 H 0 0 0 0 0 0 -0.1216 0.9091 -2.4226 H 0 0 0 0 0 0 -3.1646 3.5296 -0.7810 H 0 0 0 0 0 0 -2.1647 5.1379 1.2913 H 0 0 0 0 0 0 -2.1191 6.0859 -0.1853 H 0 0 0 0 0 0 -4.3705 5.8019 -1.7124 H 0 0 0 0 0 0 -6.8047 6.2692 -1.5244 H 0 0 0 0 0 0 -7.9066 6.2611 0.7060 H 0 0 0 0 0 0 -6.5738 5.7836 2.7510 H 0 0 0 0 0 0 -4.1436 5.3136 2.5733 H 0 0 0 0 0 0 3.4448 0.8410 -0.9151 N 0 3 0 0 0 0 2.6654 1.2497 -1.4400 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 46 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 46 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04265494 > -111.046 > 9.77569e-05 > 1 > ZINC04265494-3588 $$$$ ZINC04266062 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.2315 4.6943 -0.2084 C 0 0 0 0 0 0 3.4064 5.8228 1.8235 C 0 0 0 0 0 0 1.9592 5.6536 -0.2046 C 0 0 0 0 0 0 0.6788 5.8508 0.5980 C 0 0 0 0 0 0 0.3440 7.1674 0.9937 C 0 0 0 0 0 0 -0.8369 7.4243 1.7120 C 0 0 0 0 0 0 -1.7022 6.3673 2.0373 C 0 0 0 0 0 0 -1.3812 5.0543 1.6477 C 0 0 0 0 0 0 -0.1925 4.7709 0.9339 C 0 0 0 0 0 0 0.0700 3.3549 0.5840 C 0 0 0 0 0 0 1.3245 2.9054 0.7115 N 0 0 0 0 0 0 1.5138 1.5921 0.4619 C 0 0 0 0 0 0 0.4796 0.7561 0.0427 C 0 0 0 0 0 0 -0.7796 1.3433 -0.0807 C 0 0 0 0 0 0 -0.9704 2.6335 0.1911 N 0 0 0 0 0 0 -1.8615 0.6703 -0.4766 N 0 0 0 0 0 0 -1.9264 -0.7039 -0.9504 C 0 0 0 0 0 0 -3.3320 -1.1680 -1.3013 C 0 0 0 0 0 0 -4.4158 -0.8011 -0.4749 C 0 0 0 0 0 0 -5.7228 -1.2253 -0.7753 C 0 0 0 0 0 0 -5.9646 -2.0328 -1.9112 C 0 0 0 0 0 0 -4.8774 -2.4058 -2.7252 C 0 0 0 0 0 0 -3.5541 -1.9879 -2.4332 C 0 0 0 0 0 0 -2.4588 -2.3395 -3.1965 O 0 0 0 0 0 0 -2.6634 -3.1823 -4.3222 C 0 0 0 0 0 0 -7.2080 -2.4937 -2.2849 O 0 0 0 0 0 0 -8.3235 -2.1516 -1.4751 C 0 0 0 0 0 0 4.7178 5.5830 -0.6144 H 0 0 0 0 0 0 4.9641 4.1491 0.3887 H 0 0 0 0 0 0 3.9486 4.0501 -1.0426 H 0 0 0 0 0 0 2.5542 5.9300 2.4964 H 0 0 0 0 0 0 4.1903 5.3148 2.3871 H 0 0 0 0 0 0 3.7657 6.8211 1.5687 H 0 0 0 0 0 0 1.7353 5.0183 -1.0638 H 0 0 0 0 0 0 2.2920 6.6079 -0.6174 H 0 0 0 0 0 0 0.9822 8.0029 0.7410 H 0 0 0 0 0 0 -1.0892 8.4345 2.0054 H 0 0 0 0 0 0 -2.6163 6.5624 2.5816 H 0 0 0 0 0 0 -2.0586 4.2506 1.9036 H 0 0 0 0 0 0 2.5183 1.2133 0.5796 H 0 0 0 0 0 0 0.6549 -0.2894 -0.1646 H 0 0 0 0 0 0 -2.7013 1.2167 -0.5970 H 0 0 0 0 0 0 -1.2720 -0.7954 -1.8179 H 0 0 0 0 0 0 -1.5306 -1.3711 -0.1838 H 0 0 0 0 0 0 -4.2488 -0.1971 0.4047 H 0 0 0 0 0 0 -6.5221 -0.9213 -0.1169 H 0 0 0 0 0 0 -5.0957 -3.0268 -3.5799 H 0 0 0 0 0 0 -3.3163 -2.7125 -5.0591 H 0 0 0 0 0 0 -1.7063 -3.3743 -4.8069 H 0 0 0 0 0 0 -3.0822 -4.1460 -4.0290 H 0 0 0 0 0 0 -8.4729 -1.0717 -1.4376 H 0 0 0 0 0 0 -9.2249 -2.5938 -1.8994 H 0 0 0 0 0 0 -8.2134 -2.5378 -0.4609 H 0 0 0 0 0 0 3.0481 5.0534 0.6062 N 0 3 0 0 0 0 2.6261 4.1720 0.9119 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 54 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 54 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04266062 > -100.52 > 5.76528e-05 > 1 > ZINC04266062-3589 $$$$ ZINC04266092 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.2001 6.4318 0.6898 C 0 0 0 0 0 0 -6.7240 6.1217 0.5708 C 0 0 0 0 0 0 -6.2577 5.0217 -0.1876 C 0 0 0 0 0 0 -4.9382 4.7415 -0.3002 N 0 0 0 0 0 0 -4.0898 5.5770 0.3539 C 0 0 0 0 0 0 -4.5597 6.6770 1.1104 C 0 0 0 0 0 0 -5.8787 6.9540 1.2224 N 0 0 0 0 0 0 -2.6019 5.2881 0.2435 C 0 0 0 0 0 0 -2.3088 4.1179 -0.5671 N 0 0 0 0 0 0 -1.1302 3.5884 -0.8893 C 0 0 0 0 0 0 0.0822 4.1016 -0.4215 C 0 0 0 0 0 0 1.2484 3.4447 -0.8296 C 0 0 0 0 0 0 1.1994 2.3491 -1.6198 N 0 0 0 0 0 0 -0.0161 1.9815 -2.0337 C 0 0 0 0 0 0 -1.1689 2.5241 -1.6882 N 0 0 0 0 0 0 2.5926 3.9242 -0.4355 C 0 0 0 0 0 0 2.8683 5.3034 -0.5779 C 0 0 0 0 0 0 4.1189 5.8433 -0.2265 C 0 0 0 0 0 0 5.1235 5.0053 0.2828 C 0 0 0 0 0 0 4.8737 3.6310 0.4381 C 0 0 0 0 0 0 3.6196 3.0817 0.0834 C 0 0 0 0 0 0 3.4103 1.5848 0.2814 C 0 0 0 0 0 0 4.6767 0.9847 -1.7849 C 0 0 0 0 0 0 3.0066 -0.5710 -0.8503 C 0 0 0 0 0 0 -8.8068 5.5808 0.3797 H 0 0 0 0 0 0 -8.4576 6.6751 1.7209 H 0 0 0 0 0 0 -8.4558 7.2847 0.0610 H 0 0 0 0 0 0 -6.9424 4.3657 -0.7053 H 0 0 0 0 0 0 -3.8766 7.3358 1.6263 H 0 0 0 0 0 0 -2.1977 5.1445 1.2462 H 0 0 0 0 0 0 -2.1074 6.1594 -0.1876 H 0 0 0 0 0 0 -3.1447 3.6930 -0.9549 H 0 0 0 0 0 0 0.1246 4.9696 0.2193 H 0 0 0 0 0 0 -0.0589 1.1107 -2.6703 H 0 0 0 0 0 0 2.1072 5.9631 -0.9720 H 0 0 0 0 0 0 4.3061 6.9021 -0.3457 H 0 0 0 0 0 0 6.0834 5.4214 0.5589 H 0 0 0 0 0 0 5.6598 3.0075 0.8416 H 0 0 0 0 0 0 4.1751 1.1824 0.9483 H 0 0 0 0 0 0 2.4566 1.4348 0.7910 H 0 0 0 0 0 0 5.5331 0.5937 -1.2335 H 0 0 0 0 0 0 4.6080 0.4446 -2.7304 H 0 0 0 0 0 0 4.8789 2.0278 -2.0323 H 0 0 0 0 0 0 2.0342 -0.6391 -0.3595 H 0 0 0 0 0 0 2.9130 -1.0569 -1.8228 H 0 0 0 0 0 0 3.7279 -1.1350 -0.2566 H 0 0 0 0 0 0 3.4231 0.8419 -1.0039 N 0 3 0 0 0 0 2.6792 1.3085 -1.5322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 47 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 47 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04266092 > -99.8424 > 7.56088e-05 > 1 > ZINC04266092-3590 $$$$ ZINC04267014 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -9.0267 4.0610 -3.4268 C 0 0 0 0 0 0 -8.8192 5.6127 -1.5211 C 0 0 0 0 0 0 -8.6312 3.1484 -1.1683 C 0 0 0 0 0 0 -7.8341 3.3040 0.1213 C 0 0 0 0 0 0 -8.5378 3.6321 1.3035 C 0 0 0 0 0 0 -7.8570 3.7825 2.5238 C 0 0 0 0 0 0 -6.4655 3.6026 2.5725 C 0 0 0 0 0 0 -5.7607 3.2731 1.4006 C 0 0 0 0 0 0 -6.4205 3.1207 0.1597 C 0 0 0 0 0 0 -5.5978 2.7720 -1.0210 C 0 0 0 0 0 0 -4.6424 1.7515 -0.9771 C 0 0 0 0 0 0 -3.8866 1.5390 -2.1326 C 0 0 0 0 0 0 -4.0696 2.2778 -3.2253 N 0 0 0 0 0 0 -4.9854 3.2279 -3.1674 C 0 0 0 0 0 0 -5.7980 3.4995 -2.1427 N 0 0 0 0 0 0 -2.9470 0.5961 -2.2234 N 0 0 0 0 0 0 -2.4393 -0.2552 -1.1577 C 0 0 0 0 0 0 -1.3848 -1.2560 -1.6070 C 0 0 0 0 0 0 -1.4862 -1.8618 -2.8798 C 0 0 0 0 0 0 -0.5225 -2.7935 -3.3052 C 0 0 0 0 0 0 0.5455 -3.1304 -2.4560 C 0 0 0 0 0 0 0.6461 -2.5427 -1.1811 C 0 0 0 0 0 0 -0.3199 -1.6026 -0.7394 C 0 0 0 0 0 0 -0.2839 -1.0019 0.5026 O 0 0 0 0 0 0 0.7843 -1.3292 1.3806 C 0 0 0 0 0 0 -10.1148 3.9958 -3.3745 H 0 0 0 0 0 0 -8.7673 4.8680 -4.1140 H 0 0 0 0 0 0 -8.6504 3.1329 -3.8605 H 0 0 0 0 0 0 -8.2479 5.8427 -0.6205 H 0 0 0 0 0 0 -8.6204 6.4149 -2.2333 H 0 0 0 0 0 0 -9.8800 5.6409 -1.2673 H 0 0 0 0 0 0 -8.3217 2.2213 -1.6548 H 0 0 0 0 0 0 -9.6929 3.0311 -0.9432 H 0 0 0 0 0 0 -9.6109 3.7652 1.2931 H 0 0 0 0 0 0 -8.4001 4.0294 3.4264 H 0 0 0 0 0 0 -5.9376 3.7140 3.5101 H 0 0 0 0 0 0 -4.6886 3.1404 1.4562 H 0 0 0 0 0 0 -4.4926 1.1638 -0.0831 H 0 0 0 0 0 0 -5.1375 3.8120 -4.0624 H 0 0 0 0 0 0 -2.4053 0.6004 -3.0752 H 0 0 0 0 0 0 -3.2643 -0.8115 -0.7116 H 0 0 0 0 0 0 -2.0315 0.3883 -0.3772 H 0 0 0 0 0 0 -2.3100 -1.6225 -3.5359 H 0 0 0 0 0 0 -0.6037 -3.2528 -4.2802 H 0 0 0 0 0 0 1.2872 -3.8466 -2.7796 H 0 0 0 0 0 0 1.4777 -2.8362 -0.5592 H 0 0 0 0 0 0 0.7824 -2.3903 1.6335 H 0 0 0 0 0 0 1.7505 -1.0604 0.9514 H 0 0 0 0 0 0 0.6708 -0.7703 2.3094 H 0 0 0 0 0 0 -8.4365 4.2964 -2.0891 N 0 3 0 0 0 0 -7.4197 4.3027 -2.2165 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04267014 > -106.043 > 6.44183e-05 > 1 > ZINC04267014-3591 $$$$ ZINC04267561 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.6809 -2.8931 0.0601 C 0 0 0 0 0 0 -5.5638 -2.2616 -0.7449 C 0 0 0 0 0 0 -5.7169 -2.0662 -2.1328 C 0 0 0 0 0 0 -4.6784 -1.4815 -2.8825 C 0 0 0 0 0 0 -3.4835 -1.0924 -2.2474 C 0 0 0 0 0 0 -3.3232 -1.2897 -0.8602 C 0 0 0 0 0 0 -4.3654 -1.8734 -0.1108 C 0 0 0 0 0 0 -2.0397 -0.8649 -0.1806 C 0 0 0 0 0 0 -1.8298 0.5681 -0.2635 N 0 0 0 0 0 0 -0.8017 1.2771 0.2058 C 0 0 0 0 0 0 0.3077 0.6943 0.8187 C 0 0 0 0 0 0 1.3027 1.5685 1.2554 C 0 0 0 0 0 0 1.2197 2.9044 1.0787 N 0 0 0 0 0 0 0.0996 3.3542 0.4995 C 0 0 0 0 0 0 -0.8927 2.5972 0.0534 N 0 0 0 0 0 0 -0.0681 4.8214 0.3690 C 0 0 0 0 0 0 -1.3554 5.3532 0.6205 C 0 0 0 0 0 0 -1.6026 6.7354 0.5379 C 0 0 0 0 0 0 -0.5612 7.6125 0.1947 C 0 0 0 0 0 0 0.7230 7.1055 -0.0700 C 0 0 0 0 0 0 0.9846 5.7174 0.0116 C 0 0 0 0 0 0 2.3935 5.2396 -0.3186 C 0 0 0 0 0 0 4.4596 4.2264 0.5691 C 0 0 0 0 0 0 3.2834 5.9293 1.9105 C 0 0 0 0 0 0 -6.5626 -3.9767 0.0819 H 0 0 0 0 0 0 -6.6789 -2.5260 1.0868 H 0 0 0 0 0 0 -7.6535 -2.6631 -0.3760 H 0 0 0 0 0 0 -6.6301 -2.3646 -2.6281 H 0 0 0 0 0 0 -4.7996 -1.3337 -3.9460 H 0 0 0 0 0 0 -2.6891 -0.6450 -2.8271 H 0 0 0 0 0 0 -4.2479 -2.0238 0.9527 H 0 0 0 0 0 0 -1.2049 -1.3845 -0.6531 H 0 0 0 0 0 0 -2.0550 -1.1683 0.8672 H 0 0 0 0 0 0 -2.5945 1.0961 -0.6595 H 0 0 0 0 0 0 0.3994 -0.3726 0.9590 H 0 0 0 0 0 0 2.1941 1.1953 1.7376 H 0 0 0 0 0 0 -2.1689 4.6903 0.8838 H 0 0 0 0 0 0 -2.5944 7.1206 0.7329 H 0 0 0 0 0 0 -0.7549 8.6745 0.1237 H 0 0 0 0 0 0 1.5013 7.8022 -0.3498 H 0 0 0 0 0 0 2.3208 4.3919 -1.0027 H 0 0 0 0 0 0 2.9335 6.0170 -0.8626 H 0 0 0 0 0 0 5.1361 4.9381 0.0929 H 0 0 0 0 0 0 4.9444 3.8475 1.4701 H 0 0 0 0 0 0 4.3245 3.3805 -0.1071 H 0 0 0 0 0 0 2.3067 6.2623 2.2650 H 0 0 0 0 0 0 3.8310 5.5745 2.7848 H 0 0 0 0 0 0 3.8121 6.7949 1.5086 H 0 0 0 0 0 0 3.1589 4.8554 0.8938 N 0 3 0 0 0 0 2.5703 4.1192 1.2936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 49 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 49 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04267561 > -110.337 > 0.000109602 > 1 > ZINC04267561-3592 $$$$ ZINC04267672 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.8180 -1.0064 3.2834 C 0 0 0 0 0 0 3.6644 1.4566 3.4203 C 0 0 0 0 0 0 4.8914 0.4082 1.5570 C 0 0 0 0 0 0 4.7313 -0.5075 0.3410 C 0 0 0 0 0 0 5.8912 -1.1875 -0.0942 C 0 0 0 0 0 0 5.8588 -2.0308 -1.2167 C 0 0 0 0 0 0 4.6586 -2.2023 -1.9216 C 0 0 0 0 0 0 3.4969 -1.5349 -1.4992 C 0 0 0 0 0 0 3.5009 -0.6822 -0.3708 C 0 0 0 0 0 0 2.2058 -0.0587 -0.0000 C 0 0 0 0 0 0 1.0759 -0.8581 0.2762 C 0 0 0 0 0 0 -0.0873 -0.3404 0.6873 N 0 0 0 0 0 0 -0.1835 0.9792 0.7356 C 0 0 0 0 0 0 0.8028 1.8309 0.4849 N 0 0 0 0 0 0 1.9553 1.3265 0.0434 C 0 0 0 0 0 0 2.9583 2.1798 -0.1802 N 0 0 0 0 0 0 2.9488 3.6315 -0.1443 C 0 0 0 0 0 0 4.3070 4.2117 0.2287 C 0 0 0 0 0 0 4.3479 5.2519 1.1808 C 0 0 0 0 0 0 5.5734 5.8289 1.5578 C 0 0 0 0 0 0 6.7689 5.3689 0.9802 C 0 0 0 0 0 0 6.7398 4.3347 0.0263 C 0 0 0 0 0 0 5.5112 3.7441 -0.3642 C 0 0 0 0 0 0 5.4327 2.7129 -1.2802 O 0 0 0 0 0 0 6.5862 2.4026 -2.0514 C 0 0 0 0 0 0 4.7030 -1.0749 3.9181 H 0 0 0 0 0 0 2.9369 -1.1050 3.9194 H 0 0 0 0 0 0 3.8244 -1.8594 2.6027 H 0 0 0 0 0 0 3.5391 2.3689 2.8334 H 0 0 0 0 0 0 2.7925 1.3682 4.0703 H 0 0 0 0 0 0 4.5480 1.5775 4.0492 H 0 0 0 0 0 0 5.8377 0.2059 2.0619 H 0 0 0 0 0 0 4.9776 1.4341 1.2033 H 0 0 0 0 0 0 6.8330 -1.0625 0.4222 H 0 0 0 0 0 0 6.7544 -2.5421 -1.5433 H 0 0 0 0 0 0 4.6286 -2.8460 -2.7901 H 0 0 0 0 0 0 2.5899 -1.6871 -2.0692 H 0 0 0 0 0 0 1.1355 -1.9362 0.2416 H 0 0 0 0 0 0 -1.1180 1.3940 1.0812 H 0 0 0 0 0 0 3.7030 1.8324 -0.7779 H 0 0 0 0 0 0 2.6672 4.0068 -1.1293 H 0 0 0 0 0 0 2.1895 3.9877 0.5536 H 0 0 0 0 0 0 3.4333 5.6242 1.6204 H 0 0 0 0 0 0 5.5960 6.6335 2.2800 H 0 0 0 0 0 0 7.7110 5.8184 1.2613 H 0 0 0 0 0 0 7.6817 4.0168 -0.3943 H 0 0 0 0 0 0 7.3791 1.9826 -1.4315 H 0 0 0 0 0 0 6.3267 1.6548 -2.8010 H 0 0 0 0 0 0 6.9646 3.2797 -2.5789 H 0 0 0 0 0 0 3.7887 0.2737 2.5366 N 0 3 0 0 0 0 2.9559 0.2612 1.9620 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04267672 > -68.8622 > 8.74156e-05 > 1 > ZINC04267672-3593 $$$$ ZINC04267808 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.8434 -1.0809 3.2725 C 0 0 0 0 0 0 3.7912 1.3847 3.4342 C 0 0 0 0 0 0 4.9103 0.3065 1.5207 C 0 0 0 0 0 0 4.6642 -0.5871 0.3031 C 0 0 0 0 0 0 5.7699 -1.3272 -0.1729 C 0 0 0 0 0 0 5.6547 -2.1575 -1.2998 C 0 0 0 0 0 0 4.4251 -2.2553 -1.9672 C 0 0 0 0 0 0 3.3166 -1.5274 -1.5037 C 0 0 0 0 0 0 3.4045 -0.6859 -0.3705 C 0 0 0 0 0 0 2.1608 0.0099 0.0447 C 0 0 0 0 0 0 0.9959 -0.7224 0.3581 C 0 0 0 0 0 0 -0.1209 -0.1378 0.8067 N 0 0 0 0 0 0 -0.1390 1.1853 0.8546 C 0 0 0 0 0 0 0.8859 1.9786 0.5694 N 0 0 0 0 0 0 1.9929 1.4073 0.0941 C 0 0 0 0 0 0 3.0348 2.2010 -0.1673 N 0 0 0 0 0 0 3.1043 3.6512 -0.1675 C 0 0 0 0 0 0 4.5068 4.1692 0.1289 C 0 0 0 0 0 0 4.6383 5.2663 1.0039 C 0 0 0 0 0 0 5.9053 5.7895 1.3181 C 0 0 0 0 0 0 7.0693 5.2178 0.7551 C 0 0 0 0 0 0 6.9354 4.1259 -0.1235 C 0 0 0 0 0 0 5.6653 3.5912 -0.4556 C 0 0 0 0 0 0 5.5062 2.5122 -1.3048 O 0 0 0 0 0 0 6.6211 2.0899 -2.0801 C 0 0 0 0 0 0 8.3497 5.6539 1.0130 O 0 0 0 0 0 0 8.5142 6.8461 1.7684 C 0 0 0 0 0 0 4.7468 -1.1896 3.8750 H 0 0 0 0 0 0 2.9820 -1.1513 3.9385 H 0 0 0 0 0 0 3.7927 -1.9272 2.5852 H 0 0 0 0 0 0 3.6803 2.3064 2.8590 H 0 0 0 0 0 0 2.9403 1.3238 4.1145 H 0 0 0 0 0 0 4.7007 1.4656 4.0317 H 0 0 0 0 0 0 5.8647 0.0572 1.9880 H 0 0 0 0 0 0 5.0282 1.3322 1.1758 H 0 0 0 0 0 0 6.7328 -1.2598 0.3143 H 0 0 0 0 0 0 6.5094 -2.7153 -1.6583 H 0 0 0 0 0 0 4.3318 -2.8889 -2.8388 H 0 0 0 0 0 0 2.3851 -1.6230 -2.0458 H 0 0 0 0 0 0 0.9913 -1.8021 0.3224 H 0 0 0 0 0 0 -1.0363 1.6536 1.2291 H 0 0 0 0 0 0 3.7469 1.8017 -0.7727 H 0 0 0 0 0 0 2.7954 4.0188 -1.1472 H 0 0 0 0 0 0 2.3983 4.0610 0.5566 H 0 0 0 0 0 0 3.7602 5.7229 1.4378 H 0 0 0 0 0 0 5.9582 6.6322 1.9913 H 0 0 0 0 0 0 7.8446 3.7165 -0.5364 H 0 0 0 0 0 0 7.0382 2.9113 -2.6649 H 0 0 0 0 0 0 7.4022 1.6585 -1.4532 H 0 0 0 0 0 0 6.3003 1.3178 -2.7797 H 0 0 0 0 0 0 8.1515 6.7244 2.7897 H 0 0 0 0 0 0 9.5744 7.0937 1.8237 H 0 0 0 0 0 0 8.0036 7.6895 1.3011 H 0 0 0 0 0 0 3.8379 0.2062 2.5373 N 0 3 0 0 0 0 2.9859 0.2309 1.9920 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 54 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 54 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04267808 > -66.4089 > 6.93261e-05 > 1 > ZINC04267808-3594 $$$$ ZINC04267854 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.8712 -9.7823 4.1635 C 0 0 0 0 0 0 1.0883 -7.7449 5.5428 C 0 0 0 0 0 0 0.4800 -6.3754 5.9145 C 0 0 0 0 0 0 0.3008 -5.5639 4.6670 C 0 0 0 0 0 0 0.8842 -4.4170 4.5730 N 0 0 0 0 0 0 0.9219 -3.7123 3.4024 N 0 0 0 0 0 0 1.6335 -4.0458 2.3068 C 0 0 0 0 0 0 2.0558 -5.1873 2.1096 O 0 0 0 0 0 0 1.8835 -2.9488 1.2684 C 0 0 0 0 0 0 0.8733 -1.4513 1.5034 S 0 0 0 0 0 0 1.4862 -0.4316 0.1338 C 0 0 0 0 0 0 0.7601 0.8980 0.1385 C 0 0 0 0 0 0 -0.4330 1.0574 -0.5978 C 0 0 0 0 0 0 -1.1089 2.2933 -0.5907 C 0 0 0 0 0 0 -0.5964 3.3726 0.1546 C 0 0 0 0 0 0 0.5910 3.2154 0.8952 C 0 0 0 0 0 0 1.2676 1.9800 0.8887 C 0 0 0 0 0 0 -0.5203 -6.2423 3.5948 C 0 0 0 0 0 0 0.1032 -7.6153 3.2671 C 0 0 0 0 0 0 0.9424 -10.4052 5.0567 H 0 0 0 0 0 0 0.2427 -10.3110 3.4448 H 0 0 0 0 0 0 1.8711 -9.6932 3.7341 H 0 0 0 0 0 0 2.1141 -7.6013 5.1943 H 0 0 0 0 0 0 1.1504 -8.3670 6.4373 H 0 0 0 0 0 0 1.1264 -5.8572 6.6262 H 0 0 0 0 0 0 -0.4827 -6.5033 6.4112 H 0 0 0 0 0 0 0.6962 -2.7262 3.4841 H 0 0 0 0 0 0 1.6903 -3.3556 0.2754 H 0 0 0 0 0 0 2.9388 -2.6769 1.3033 H 0 0 0 0 0 0 1.3238 -0.9436 -0.8155 H 0 0 0 0 0 0 2.5600 -0.2712 0.2384 H 0 0 0 0 0 0 -0.8356 0.2335 -1.1689 H 0 0 0 0 0 0 -2.0214 2.4145 -1.1565 H 0 0 0 0 0 0 -1.1149 4.3208 0.1596 H 0 0 0 0 0 0 0.9820 4.0435 1.4689 H 0 0 0 0 0 0 2.1756 1.8670 1.4632 H 0 0 0 0 0 0 -1.5402 -6.3736 3.9580 H 0 0 0 0 0 0 -0.6141 -5.6452 2.6883 H 0 0 0 0 0 0 1.0626 -7.4750 2.7650 H 0 0 0 0 0 0 -0.5380 -8.1417 2.5583 H 0 0 0 0 0 0 0.3045 -8.4510 4.4866 N 0 3 1 0 0 0 -0.6145 -8.6206 4.8735 H 0 0 0 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC04267854 > 30.8505 > 8.43674e-05 > 1 > 41_S_19_2_1_42 > 41_S_19_2_1_42 > ZINC04267854-3595 $$$$ ZINC04267879 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 14.2708 -4.9948 5.5408 C 0 0 0 0 0 0 14.5154 -4.4803 3.1387 C 0 0 0 0 0 0 14.4016 -3.3965 2.0485 C 0 0 0 0 0 0 13.0228 -2.8004 2.0518 C 0 0 0 0 0 0 12.3575 -2.7861 0.9527 N 0 0 0 0 0 0 11.1226 -2.2256 0.8822 N 0 0 0 0 0 0 10.2934 -2.3836 -0.1614 C 0 0 0 0 0 0 10.5732 -3.0591 -1.1498 O 0 0 0 0 0 0 9.0018 -1.6217 -0.0747 C 0 0 0 0 0 0 8.3872 -1.1540 -1.2566 C 0 0 0 0 0 0 7.1641 -0.4576 -1.2012 C 0 0 0 0 0 0 6.5372 -0.2240 0.0398 C 0 0 0 0 0 0 7.1388 -0.6996 1.2229 C 0 0 0 0 0 0 8.3589 -1.4015 1.1673 C 0 0 0 0 0 0 5.2136 0.5164 0.1029 C 0 0 0 0 0 0 3.9088 -0.6099 0.6721 S 0 0 0 0 0 0 2.3584 0.2029 0.4309 C 0 0 0 0 0 0 1.1953 -0.5791 0.2907 C 0 0 0 0 0 0 -0.0553 0.0401 0.0980 C 0 0 0 0 0 0 -0.1450 1.4448 0.0488 C 0 0 0 0 0 0 1.0159 2.2292 0.1948 C 0 0 0 0 0 0 2.2673 1.6107 0.3870 C 0 0 0 0 0 0 12.5325 -2.3061 3.3937 C 0 0 0 0 0 0 12.7099 -3.4149 4.4563 C 0 0 0 0 0 0 15.3056 -5.3391 5.5829 H 0 0 0 0 0 0 14.0238 -4.5840 6.5213 H 0 0 0 0 0 0 13.6339 -5.8650 5.3702 H 0 0 0 0 0 0 13.9027 -5.3415 2.8615 H 0 0 0 0 0 0 15.5459 -4.8374 3.1841 H 0 0 0 0 0 0 14.6376 -3.8229 1.0705 H 0 0 0 0 0 0 15.1369 -2.6089 2.2191 H 0 0 0 0 0 0 10.8355 -1.6180 1.6311 H 0 0 0 0 0 0 8.8534 -1.3375 -2.2154 H 0 0 0 0 0 0 6.7061 -0.1141 -2.1180 H 0 0 0 0 0 0 6.6459 -0.5437 2.1723 H 0 0 0 0 0 0 8.7758 -1.7837 2.0861 H 0 0 0 0 0 0 4.9485 0.9094 -0.8794 H 0 0 0 0 0 0 5.2999 1.3617 0.7858 H 0 0 0 0 0 0 1.2627 -1.6567 0.3278 H 0 0 0 0 0 0 -0.9449 -0.5632 -0.0120 H 0 0 0 0 0 0 -1.1046 1.9201 -0.0986 H 0 0 0 0 0 0 0.9450 3.3069 0.1612 H 0 0 0 0 0 0 3.1428 2.2289 0.5060 H 0 0 0 0 0 0 13.1057 -1.4225 3.6785 H 0 0 0 0 0 0 11.4889 -1.9921 3.3726 H 0 0 0 0 0 0 11.9969 -4.2198 4.2624 H 0 0 0 0 0 0 12.4601 -3.0136 5.4402 H 0 0 0 0 0 0 14.0919 -3.9773 4.4767 N 0 3 1 0 0 0 14.7165 -3.2160 4.7102 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04267879 > 46.7344 > 5.6285e-05 > 1 > 48_S_24_2_1_49 > 48_S_24_2_1_49 > ZINC04267879-3596 $$$$ ZINC04268061 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.6237 -0.7166 1.7513 C 0 0 0 0 0 0 -1.9130 -2.3167 0.9795 C 0 0 0 0 0 0 -2.2391 -0.2097 -0.2631 C 0 0 0 0 0 0 -2.4494 1.2947 -0.1400 C 0 0 0 0 0 0 -3.6774 1.8346 -0.5883 C 0 0 0 0 0 0 -3.9251 3.2156 -0.5059 C 0 0 0 0 0 0 -2.9442 4.0694 0.0232 C 0 0 0 0 0 0 -1.7197 3.5386 0.4676 C 0 0 0 0 0 0 -1.4473 2.1531 0.4005 C 0 0 0 0 0 0 -0.1314 1.6838 0.8904 C 0 0 0 0 0 0 1.0605 2.3128 0.5166 C 0 0 0 0 0 0 2.2415 1.8179 1.0748 C 0 0 0 0 0 0 2.2294 0.7939 1.9260 N 0 0 0 0 0 0 1.0539 0.2742 2.2312 C 0 0 0 0 0 0 -0.1341 0.6264 1.7328 N 0 0 0 0 0 0 3.4447 2.3212 0.7936 N 0 0 0 0 0 0 3.7707 3.3569 -0.1752 C 0 0 0 0 0 0 5.2486 3.7143 -0.2243 C 0 0 0 0 0 0 5.9911 3.7901 0.9738 C 0 0 0 0 0 0 7.3566 4.1268 0.9513 C 0 0 0 0 0 0 8.0012 4.4003 -0.2775 C 0 0 0 0 0 0 7.2520 4.3358 -1.4684 C 0 0 0 0 0 0 5.8742 4.0001 -1.4610 C 0 0 0 0 0 0 5.0997 3.9372 -2.6022 O 0 0 0 0 0 0 5.7098 4.2422 -3.8489 C 0 0 0 0 0 0 9.3320 4.7362 -0.3977 O 0 0 0 0 0 0 10.1131 4.8231 0.7854 C 0 0 0 0 0 0 -4.4499 -1.1274 1.1689 H 0 0 0 0 0 0 -3.6122 -1.2163 2.7211 H 0 0 0 0 0 0 -3.8333 0.3368 1.9425 H 0 0 0 0 0 0 -0.9149 -2.4093 0.5479 H 0 0 0 0 0 0 -1.8776 -2.7614 1.9753 H 0 0 0 0 0 0 -2.6031 -2.9026 0.3700 H 0 0 0 0 0 0 -2.9679 -0.6368 -0.9546 H 0 0 0 0 0 0 -1.2592 -0.3849 -0.7115 H 0 0 0 0 0 0 -4.4439 1.1985 -1.0093 H 0 0 0 0 0 0 -4.8644 3.6246 -0.8539 H 0 0 0 0 0 0 -3.1291 5.1335 0.0853 H 0 0 0 0 0 0 -0.9762 4.2107 0.8743 H 0 0 0 0 0 0 1.0606 3.1496 -0.1666 H 0 0 0 0 0 0 1.0548 -0.5650 2.9103 H 0 0 0 0 0 0 4.2301 1.8419 1.2088 H 0 0 0 0 0 0 3.4331 3.0217 -1.1564 H 0 0 0 0 0 0 3.2109 4.2628 0.0602 H 0 0 0 0 0 0 5.5136 3.5992 1.9235 H 0 0 0 0 0 0 7.8863 4.1723 1.8906 H 0 0 0 0 0 0 7.7727 4.5562 -2.3872 H 0 0 0 0 0 0 6.5180 3.5465 -4.0787 H 0 0 0 0 0 0 4.9681 4.1575 -4.6430 H 0 0 0 0 0 0 6.0945 5.2629 -3.8664 H 0 0 0 0 0 0 9.7292 5.5883 1.4614 H 0 0 0 0 0 0 10.1545 3.8661 1.3072 H 0 0 0 0 0 0 11.1343 5.0988 0.5225 H 0 0 0 0 0 0 -2.3288 -0.8970 1.0496 N 0 3 0 0 0 0 -1.6134 -0.4109 1.5992 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 54 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 54 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04268061 > -103.501 > 0.00010078 > 1 > ZINC04268061-3597 $$$$ ZINC04268223 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.7395 1.7812 3.9670 C 0 0 0 0 0 0 -1.3229 2.2292 3.8453 C 0 0 0 0 0 0 -2.3199 0.4641 2.4309 C 0 0 0 0 0 0 -3.1561 0.3734 1.1613 C 0 0 0 0 0 0 -4.3717 -0.3454 1.1788 C 0 0 0 0 0 0 -5.1555 -0.4413 0.0142 C 0 0 0 0 0 0 -4.7269 0.1782 -1.1733 C 0 0 0 0 0 0 -3.5145 0.8920 -1.1966 C 0 0 0 0 0 0 -2.7196 0.9961 -0.0371 C 0 0 0 0 0 0 -1.4671 1.7603 -0.0767 C 0 0 0 0 0 0 -0.2455 1.1492 -0.4283 C 0 0 0 0 0 0 0.9596 1.8759 -0.3543 C 0 0 0 0 0 0 0.9781 3.2197 0.0636 C 0 0 0 0 0 0 -0.2510 3.8253 0.4016 C 0 0 0 0 0 0 -1.4660 3.1167 0.2959 C 0 0 0 0 0 0 -0.1817 5.1582 0.8427 C 0 0 0 0 0 0 0.9815 5.8035 0.9649 N 0 0 0 0 0 0 2.0761 5.1446 0.6017 C 0 0 0 0 0 0 2.1316 3.8863 0.1800 N 0 0 0 0 0 0 -1.2885 5.8215 1.2234 N 0 0 0 0 0 0 -1.8571 6.7964 0.3010 C 0 0 0 0 0 0 -1.5211 6.0993 2.6355 C 0 0 0 0 0 0 -2.9121 5.7471 3.0762 C 0 0 0 0 0 0 -3.6943 6.1795 4.1102 C 0 0 0 0 0 0 -4.9581 5.5446 3.9573 C 0 0 0 0 0 0 -4.8552 4.7606 2.8444 C 0 0 0 0 0 0 -3.5969 4.8285 2.3278 O 0 0 0 0 0 0 -3.6876 1.0203 4.7473 H 0 0 0 0 0 0 -3.8621 2.7473 4.4577 H 0 0 0 0 0 0 -4.6359 1.5983 3.3726 H 0 0 0 0 0 0 -0.4671 2.3116 3.1727 H 0 0 0 0 0 0 -1.4885 3.2172 4.2779 H 0 0 0 0 0 0 -1.0582 1.5441 4.6524 H 0 0 0 0 0 0 -2.5508 -0.3664 3.1008 H 0 0 0 0 0 0 -1.2708 0.3303 2.1616 H 0 0 0 0 0 0 -4.7135 -0.8393 2.0776 H 0 0 0 0 0 0 -6.0840 -0.9963 0.0251 H 0 0 0 0 0 0 -5.3262 0.1020 -2.0704 H 0 0 0 0 0 0 -3.1943 1.3635 -2.1160 H 0 0 0 0 0 0 -0.2286 0.1147 -0.7439 H 0 0 0 0 0 0 1.8968 1.4093 -0.6229 H 0 0 0 0 0 0 -2.3993 3.6166 0.5108 H 0 0 0 0 0 0 3.0149 5.6713 0.6914 H 0 0 0 0 0 0 -1.8747 6.4010 -0.7156 H 0 0 0 0 0 0 -2.8791 7.0580 0.5774 H 0 0 0 0 0 0 -1.2579 7.7083 0.2959 H 0 0 0 0 0 0 -0.7951 5.5574 3.2431 H 0 0 0 0 0 0 -1.3319 7.1580 2.8207 H 0 0 0 0 0 0 -3.4075 6.9033 4.8610 H 0 0 0 0 0 0 -5.8424 5.6757 4.5663 H 0 0 0 0 0 0 -5.5491 4.1246 2.3115 H 0 0 0 0 0 0 -2.5262 1.7660 3.1157 N 0 3 0 0 0 0 -2.6755 2.4442 2.3774 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 52 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 52 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04268223 > -79.1302 > 9.43215e-05 > 1 > ZINC04268223-3598 $$$$ ZINC04269729 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -10.3398 -5.4170 -2.9915 C 0 0 0 0 0 0 -9.6655 -3.1017 -3.5262 C 0 0 0 0 0 0 -8.6158 -2.1942 -4.2032 C 0 0 0 0 0 0 -7.2626 -2.5035 -3.6375 C 0 0 0 0 0 0 -6.5865 -1.5614 -3.0718 N 0 0 0 0 0 0 -5.4388 -1.8077 -2.3714 N 0 0 0 0 0 0 -5.3648 -2.4331 -1.1792 C 0 0 0 0 0 0 -6.2710 -3.1483 -0.7464 O 0 0 0 0 0 0 -4.0744 -2.2690 -0.3734 C 0 0 0 0 0 0 -2.8502 -1.1586 -1.1382 S 0 0 0 0 0 0 -1.6691 -0.8506 0.2167 C 0 0 2 0 0 0 -2.1518 -0.4473 1.1075 H 0 0 0 0 0 0 -0.5926 0.0907 -0.2986 C 0 0 0 0 0 0 -0.7591 1.4233 -0.7195 C 0 0 0 0 0 0 0.3743 2.1257 -1.1850 C 0 0 0 0 0 0 1.6421 1.4982 -1.2249 C 0 0 0 0 0 0 1.7957 0.1604 -0.7985 C 0 0 0 0 0 0 0.6605 -0.5294 -0.3371 C 0 0 0 0 0 0 0.5163 -1.8824 0.1808 C 0 0 0 0 0 0 -0.8241 -2.0804 0.5358 C 0 0 0 0 0 0 -1.2350 -3.2765 1.1566 C 0 0 0 0 0 0 -0.2761 -4.2918 1.3663 C 0 0 0 0 0 0 1.0698 -4.1013 0.9756 C 0 0 0 0 0 0 1.4794 -2.8862 0.3853 C 0 0 0 0 0 0 -6.8615 -3.9570 -3.7401 C 0 0 0 0 0 0 -7.9437 -4.8331 -3.0751 C 0 0 0 0 0 0 -11.3175 -5.2464 -3.4454 H 0 0 0 0 0 0 -10.0954 -6.4719 -3.1274 H 0 0 0 0 0 0 -10.4280 -5.2276 -1.9199 H 0 0 0 0 0 0 -9.7673 -2.8147 -2.4766 H 0 0 0 0 0 0 -10.6399 -2.9335 -3.9881 H 0 0 0 0 0 0 -8.8711 -1.1436 -4.0488 H 0 0 0 0 0 0 -8.6080 -2.3527 -5.2823 H 0 0 0 0 0 0 -4.6682 -1.1773 -2.5699 H 0 0 0 0 0 0 -3.6340 -3.2570 -0.2514 H 0 0 0 0 0 0 -4.3304 -1.8954 0.6183 H 0 0 0 0 0 0 -1.7303 1.8951 -0.6929 H 0 0 0 0 0 0 0.2738 3.1500 -1.5145 H 0 0 0 0 0 0 2.5013 2.0477 -1.5819 H 0 0 0 0 0 0 2.7632 -0.3191 -0.8215 H 0 0 0 0 0 0 -2.2524 -3.4179 1.4853 H 0 0 0 0 0 0 -0.5679 -5.2188 1.8390 H 0 0 0 0 0 0 1.7955 -4.8834 1.1473 H 0 0 0 0 0 0 2.5117 -2.7253 0.1107 H 0 0 0 0 0 0 -6.7609 -4.2244 -4.7926 H 0 0 0 0 0 0 -5.8869 -4.1624 -3.2985 H 0 0 0 0 0 0 -7.9383 -4.6709 -1.9953 H 0 0 0 0 0 0 -7.6980 -5.8855 -3.2267 H 0 0 0 0 0 0 -9.3081 -4.5489 -3.6078 N 0 3 1 0 0 0 -9.2880 -4.7867 -4.5906 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04269729 > 11_ANS_10_12_13_20 > 51.9265 > 9.57011e-05 > 1 > 11_ANS_10_12_13_20 > 49_S_26_2_1_50 > 11_ANS_10_12_13_20 > 49_S_26_2_1_50 > ZINC04269729-3599 $$$$ ZINC04271622 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.9873 2.1255 -6.8537 C 0 0 0 0 0 0 -0.9991 1.1079 -6.2948 C 0 0 0 0 0 0 -0.4430 0.1225 -7.1452 C 0 0 0 0 0 0 0.4609 -0.8209 -6.6325 C 0 0 0 0 0 0 0.8251 -0.7874 -5.2765 C 0 0 0 0 0 0 0.3019 0.1980 -4.4112 C 0 0 0 0 0 0 -0.6442 1.1313 -4.9210 C 0 0 0 0 0 0 -1.2643 2.0435 -4.1065 O 0 0 0 0 0 0 0.7389 0.1380 -2.9878 C 0 0 0 0 0 0 0.9304 -0.9125 -2.3808 O 0 0 0 0 0 0 1.0002 1.4514 -2.2470 C 0 0 0 0 0 0 -0.6306 1.0631 -0.3814 C 0 0 0 0 0 0 -1.9621 1.5454 0.2259 C 0 0 0 0 0 0 -1.9228 2.9800 0.4974 N 0 0 0 0 0 0 -1.5469 3.8024 -0.6502 C 0 0 0 0 0 0 -0.2029 3.3419 -1.2371 C 0 0 0 0 0 0 -2.0497 3.4788 1.7545 C 0 0 0 0 0 0 -3.1056 3.0289 2.5793 C 0 0 0 0 0 0 -3.2611 3.5311 3.8861 C 0 0 0 0 0 0 -2.3580 4.4873 4.3865 C 0 0 0 0 0 0 -1.2972 4.9373 3.5785 C 0 0 0 0 0 0 -1.1391 4.4372 2.2721 C 0 0 0 0 0 0 -0.0858 4.8606 1.5291 F 0 0 0 0 0 0 -0.7708 0.0435 -8.4667 O 0 0 0 0 0 0 -1.8548 3.1066 -6.3981 H 0 0 0 0 0 0 -1.8573 2.2728 -7.9256 H 0 0 0 0 0 0 -3.0112 1.7921 -6.6809 H 0 0 0 0 0 0 0.8742 -1.5787 -7.2846 H 0 0 0 0 0 0 1.5193 -1.5310 -4.9075 H 0 0 0 0 0 0 -1.9279 2.5079 -4.6083 H 0 0 0 0 0 0 1.3166 2.1957 -2.9788 H 0 0 0 0 0 0 1.8164 1.3237 -1.5351 H 0 0 0 0 0 0 -0.7376 0.0109 -0.6462 H 0 0 0 0 0 0 0.1547 1.1148 0.3754 H 0 0 0 0 0 0 -2.7912 1.3359 -0.4525 H 0 0 0 0 0 0 -2.1643 0.9805 1.1382 H 0 0 0 0 0 0 -1.5058 4.8604 -0.3841 H 0 0 0 0 0 0 -2.3324 3.7235 -1.4037 H 0 0 0 0 0 0 0.6034 3.5427 -0.5290 H 0 0 0 0 0 0 0.0147 3.9221 -2.1354 H 0 0 0 0 0 0 -3.8207 2.3076 2.2123 H 0 0 0 0 0 0 -4.0779 3.1859 4.5048 H 0 0 0 0 0 0 -2.4772 4.8738 5.3894 H 0 0 0 0 0 0 -0.5968 5.6647 3.9620 H 0 0 0 0 0 0 -1.4400 0.6410 -8.7606 H 0 0 0 0 0 0 -0.2370 1.8928 -1.5575 N 0 3 0 0 0 0 -0.9608 1.7934 -2.2650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04271622 > 44.9948 > 7.20291e-05 > 1 > ZINC04271622-3600 $$$$ ZINC04272910 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.7976 1.0279 3.8033 C 0 0 0 0 0 0 -3.3327 0.0474 2.8889 O 0 0 0 0 0 0 -2.6252 0.4235 1.8339 C 0 0 0 0 0 0 -2.2707 1.5715 1.5695 O 0 0 0 0 0 0 -2.3121 -0.6911 1.0891 N 0 0 0 0 0 0 -1.6674 -0.6862 -0.2286 C 0 0 0 0 0 0 -0.2205 -0.1223 -0.2596 C 0 0 1 0 0 0 0.2846 -0.5878 0.5885 H 0 0 0 0 0 0 0.5285 -0.5464 -1.4881 C 0 0 0 0 0 0 1.7607 -1.1043 -1.6928 C 0 0 0 0 0 0 1.9040 -1.2547 -3.0999 C 0 0 0 0 0 0 0.7507 -0.7769 -3.6528 C 0 0 0 0 0 0 -0.0960 -0.3361 -2.6824 O 0 0 0 0 0 0 -0.5601 2.1913 -1.2192 C 0 0 0 0 0 0 -0.7076 3.6592 -0.7925 C 0 0 0 0 0 0 0.5024 4.1434 -0.1256 N 0 0 0 0 0 0 0.9704 3.3106 0.9828 C 0 0 0 0 0 0 1.0875 1.8316 0.5726 C 0 0 0 0 0 0 1.0611 5.3445 -0.4170 C 0 0 0 0 0 0 1.5641 6.1753 0.6115 C 0 0 0 0 0 0 2.1465 7.4214 0.3087 C 0 0 0 0 0 0 2.2362 7.8524 -1.0274 C 0 0 0 0 0 0 1.7415 7.0346 -2.0595 C 0 0 0 0 0 0 1.1573 5.7894 -1.7562 C 0 0 0 0 0 0 -4.3657 0.5516 4.6024 H 0 0 0 0 0 0 -2.9640 1.5682 4.2539 H 0 0 0 0 0 0 -4.4495 1.7470 3.3052 H 0 0 0 0 0 0 -2.6916 -1.5588 1.4474 H 0 0 0 0 0 0 -2.3109 -0.1871 -0.9543 H 0 0 0 0 0 0 -1.6353 -1.7305 -0.5448 H 0 0 0 0 0 0 2.4773 -1.3803 -0.9313 H 0 0 0 0 0 0 2.7441 -1.6664 -3.6434 H 0 0 0 0 0 0 0.3899 -0.6853 -4.6692 H 0 0 0 0 0 0 0.1935 2.1243 -2.0058 H 0 0 0 0 0 0 -1.5014 1.8457 -1.6469 H 0 0 0 0 0 0 -1.5446 3.7637 -0.0993 H 0 0 0 0 0 0 -0.9694 4.2725 -1.6556 H 0 0 0 0 0 0 0.2784 3.4214 1.8199 H 0 0 0 0 0 0 1.9445 3.6525 1.3380 H 0 0 0 0 0 0 1.3267 1.2378 1.4559 H 0 0 0 0 0 0 1.9150 1.7062 -0.1285 H 0 0 0 0 0 0 1.4941 5.8817 1.6480 H 0 0 0 0 0 0 2.5211 8.0508 1.1033 H 0 0 0 0 0 0 2.6830 8.8093 -1.2599 H 0 0 0 0 0 0 1.8132 7.3631 -3.0865 H 0 0 0 0 0 0 0.8042 5.1792 -2.5731 H 0 0 0 0 0 0 -0.1696 1.3536 -0.0544 N 0 3 0 0 0 0 -0.8989 1.5415 0.6348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 47 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04272910 > 7_S_47_9_6_8 > 4.34789 > 8.06333e-05 > 1 > 7_S_47_9_6_8 > 7_S_47_9_6_8 > ZINC04272910-3601 $$$$ ZINC04273080 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.3401 9.8849 -0.1152 C 0 0 0 0 0 0 2.8290 9.0440 -1.1398 O 0 0 0 0 0 0 2.2536 7.8478 -0.7757 C 0 0 0 0 0 0 1.7391 7.0480 -1.8127 C 0 0 0 0 0 0 1.1316 5.8088 -1.5370 C 0 0 0 0 0 0 1.0276 5.3394 -0.2089 C 0 0 0 0 0 0 1.5458 6.1404 0.8334 C 0 0 0 0 0 0 2.1511 7.3817 0.5568 C 0 0 0 0 0 0 0.4479 4.1433 0.0593 N 0 0 0 0 0 0 0.9145 3.2668 1.1338 C 0 0 0 0 0 0 1.0540 1.8102 0.6549 C 0 0 0 0 0 0 -0.5872 2.2354 -1.1304 C 0 0 0 0 0 0 -0.7557 3.6783 -0.6322 C 0 0 0 0 0 0 -0.2188 -0.1182 -0.2854 C 0 0 1 0 0 0 0.2870 -0.6183 0.5425 H 0 0 0 0 0 0 -1.6572 -0.7038 -0.2946 C 0 0 0 0 0 0 -2.3120 -0.7844 1.0157 N 0 0 0 0 0 0 -2.6458 0.2863 1.8141 C 0 0 0 0 0 0 -2.3048 1.4510 1.6122 O 0 0 0 0 0 0 -3.3573 -0.1527 2.8416 O 0 0 0 0 0 0 -3.8439 0.7734 3.8006 C 0 0 0 0 0 0 0.5457 -0.4689 -1.5275 C 0 0 0 0 0 0 1.7877 -0.9975 -1.7498 C 0 0 0 0 0 0 1.9437 -1.0746 -3.1615 C 0 0 0 0 0 0 0.7873 -0.5867 -3.6991 C 0 0 0 0 0 0 -0.0731 -0.2080 -2.7147 O 0 0 0 0 0 0 4.1444 9.3972 0.4370 H 0 0 0 0 0 0 3.7508 10.7894 -0.5639 H 0 0 0 0 0 0 2.5561 10.1891 0.5796 H 0 0 0 0 0 0 1.8158 7.3933 -2.8336 H 0 0 0 0 0 0 0.7676 5.2244 -2.3676 H 0 0 0 0 0 0 1.4703 5.8271 1.8635 H 0 0 0 0 0 0 2.5263 7.9612 1.3863 H 0 0 0 0 0 0 0.2117 3.3297 1.9669 H 0 0 0 0 0 0 1.8801 3.6026 1.5168 H 0 0 0 0 0 0 1.2931 1.1778 1.5111 H 0 0 0 0 0 0 1.8891 1.7287 -0.0436 H 0 0 0 0 0 0 0.1709 2.2173 -1.9153 H 0 0 0 0 0 0 -1.5219 1.8994 -1.5797 H 0 0 0 0 0 0 -1.5946 3.7369 0.0641 H 0 0 0 0 0 0 -1.0249 4.3313 -1.4635 H 0 0 0 0 0 0 -2.3026 -0.1785 -0.9998 H 0 0 0 0 0 0 -1.6071 -1.7304 -0.6624 H 0 0 0 0 0 0 -2.6830 -1.6741 1.3257 H 0 0 0 0 0 0 -3.0218 1.3009 4.2862 H 0 0 0 0 0 0 -4.5012 1.5082 3.3337 H 0 0 0 0 0 0 -4.4124 0.2491 4.5688 H 0 0 0 0 0 0 2.5027 -1.3010 -0.9975 H 0 0 0 0 0 0 2.7939 -1.4458 -3.7182 H 0 0 0 0 0 0 0.4328 -0.4492 -4.7125 H 0 0 0 0 0 0 -0.1913 1.3462 -0.0060 N 0 3 0 0 0 0 -0.9284 1.4879 0.6860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 14 51 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04273080 > 14_S_51_22_16_15 > 1.597 > 4.26866e-05 > 1 > 14_S_51_22_16_15 > 14_S_51_22_16_15 > ZINC04273080-3602 $$$$ ZINC04275270 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 10.7379 -1.7406 2.1628 C 0 0 0 0 0 0 10.8524 -1.8106 0.6236 C 0 0 0 0 0 0 9.9651 -0.7233 -0.0329 C 0 0 0 0 0 0 8.5038 -1.0903 -0.0385 C 0 0 0 0 0 0 7.3748 -0.1948 -0.1643 C 0 0 0 0 0 0 6.1567 -0.8651 -0.1206 C 0 0 0 0 0 0 6.4198 -2.5865 0.0830 S 0 0 0 0 0 0 8.1440 -2.4079 0.0666 C 0 0 0 0 0 0 9.0623 -3.5963 0.1550 C 0 0 0 0 0 0 8.8096 -4.4131 1.4402 C 0 0 0 0 0 0 8.8291 -4.5258 -1.0517 C 0 0 0 0 0 0 4.9085 -0.3235 -0.2104 N 0 0 0 0 0 0 3.7108 -0.9174 -0.3540 C 0 0 0 0 0 0 3.5388 -2.1186 -0.5511 O 0 0 0 0 0 0 2.5519 0.0372 -0.3754 C 0 0 0 0 0 0 1.4369 -0.2332 -1.1991 C 0 0 0 0 0 0 0.3378 0.6475 -1.2261 C 0 0 0 0 0 0 0.3404 1.8015 -0.4202 C 0 0 0 0 0 0 1.4384 2.0710 0.4184 C 0 0 0 0 0 0 2.5387 1.1911 0.4454 C 0 0 0 0 0 0 7.5317 1.2659 -0.3465 C 0 0 0 0 0 0 8.5963 1.8109 -0.6390 O 0 0 0 0 0 0 6.4012 1.9759 -0.1540 O 0 0 0 0 0 0 6.4205 3.3868 -0.3106 C 0 0 0 0 0 0 12.3234 -1.5444 0.2474 C 0 0 0 0 0 0 11.2742 -2.5529 2.6554 H 0 0 0 0 0 0 11.1563 -0.8072 2.5442 H 0 0 0 0 0 0 9.7028 -1.7626 2.5041 H 0 0 0 0 0 0 10.2838 -0.5393 -1.0607 H 0 0 0 0 0 0 10.1314 0.2168 0.4956 H 0 0 0 0 0 0 7.7974 -4.8218 1.4526 H 0 0 0 0 0 0 9.4882 -5.2628 1.5258 H 0 0 0 0 0 0 8.9077 -3.8212 2.3484 H 0 0 0 0 0 0 8.9757 -4.0057 -1.9999 H 0 0 0 0 0 0 9.4926 -5.3920 -1.0402 H 0 0 0 0 0 0 7.8089 -4.9146 -1.0640 H 0 0 0 0 0 0 4.8590 0.6849 -0.1815 H 0 0 0 0 0 0 1.4239 -1.1224 -1.8148 H 0 0 0 0 0 0 -0.5102 0.4337 -1.8613 H 0 0 0 0 0 0 -0.5061 2.4735 -0.4378 H 0 0 0 0 0 0 1.4290 2.9493 1.0482 H 0 0 0 0 0 0 3.3596 1.4055 1.1140 H 0 0 0 0 0 0 7.1156 3.8478 0.3925 H 0 0 0 0 0 0 6.7171 3.6623 -1.3236 H 0 0 0 0 0 0 5.4274 3.7961 -0.1246 H 0 0 0 0 0 0 12.4873 -1.5807 -0.8311 H 0 0 0 0 0 0 12.6423 -0.5542 0.5797 H 0 0 0 0 0 0 13.0014 -2.2653 0.7078 H 0 0 0 0 0 0 10.4877 -3.1624 0.1055 N 0 3 0 0 0 0 11.0597 -3.8666 0.5471 H 0 0 0 0 0 0 10.7209 -3.1461 -0.8764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 49 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC04275270 > 41.5393 > 9.74937e-05 > 1 > ZINC04275270-3603 $$$$ ZINC04275294 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.0916 -4.7158 1.7491 C 0 0 0 0 0 0 1.3390 -4.2084 0.3228 C 0 0 0 0 0 0 1.0679 -2.8141 0.2303 O 0 0 0 0 0 0 2.0381 -1.9066 0.4681 C 0 0 0 0 0 0 3.1849 -2.2377 0.7725 O 0 0 0 0 0 0 1.5950 -0.5081 0.2972 C 0 0 0 0 0 0 0.2235 -0.0457 0.3318 C 0 0 0 0 0 0 0.1026 1.2981 0.0891 C 0 0 0 0 0 0 1.6551 2.0415 -0.1251 S 0 0 0 0 0 0 2.5006 0.5209 0.0794 C 0 0 0 0 0 0 3.8594 0.4144 0.0241 N 0 0 0 0 0 0 4.7912 1.3221 -0.3127 C 0 0 0 0 0 0 4.5575 2.4749 -0.6730 O 0 0 0 0 0 0 6.1781 0.8248 -0.2347 C 0 0 0 0 0 0 7.3652 1.4504 -0.5014 C 0 0 0 0 0 0 8.3932 0.4966 -0.2584 C 0 0 0 0 0 0 7.7597 -0.6460 0.1399 C 0 0 0 0 0 0 6.4099 -0.4643 0.1597 O 0 0 0 0 0 0 -1.1691 2.0975 0.0058 C 0 0 0 0 0 0 -2.2023 0.0096 1.0926 C 0 0 0 0 0 0 -1.0183 -0.8567 0.5933 C 0 0 0 0 0 0 -3.5015 -0.8122 0.9776 C 0 0 0 0 0 0 -2.0075 0.3808 2.5798 C 0 0 0 0 0 0 -1.1749 3.2604 1.0211 C 0 0 0 0 0 0 -1.3155 2.6978 -1.4057 C 0 0 0 0 0 0 1.2646 -5.7907 1.8095 H 0 0 0 0 0 0 1.7624 -4.2361 2.4626 H 0 0 0 0 0 0 0.0662 -4.5262 2.0660 H 0 0 0 0 0 0 0.6748 -4.7294 -0.3669 H 0 0 0 0 0 0 2.3563 -4.4388 0.0011 H 0 0 0 0 0 0 4.2547 -0.4872 0.2687 H 0 0 0 0 0 0 7.4693 2.4743 -0.8317 H 0 0 0 0 0 0 9.4609 0.6301 -0.3619 H 0 0 0 0 0 0 8.1011 -1.6294 0.4321 H 0 0 0 0 0 0 -1.2924 -1.3839 -0.3224 H 0 0 0 0 0 0 -0.8261 -1.6343 1.3345 H 0 0 0 0 0 0 -3.4411 -1.7302 1.5660 H 0 0 0 0 0 0 -4.3690 -0.2600 1.3433 H 0 0 0 0 0 0 -3.7117 -1.1114 -0.0507 H 0 0 0 0 0 0 -1.0344 0.8336 2.7716 H 0 0 0 0 0 0 -2.7758 1.0668 2.9393 H 0 0 0 0 0 0 -2.0525 -0.5063 3.2144 H 0 0 0 0 0 0 -0.3696 3.9676 0.8131 H 0 0 0 0 0 0 -2.1042 3.8305 0.9863 H 0 0 0 0 0 0 -1.0297 2.9303 2.0482 H 0 0 0 0 0 0 -1.3040 1.9274 -2.1785 H 0 0 0 0 0 0 -2.2379 3.2697 -1.5179 H 0 0 0 0 0 0 -0.4951 3.3810 -1.6346 H 0 0 0 0 0 0 -2.3545 1.2243 0.2381 N 0 3 0 0 0 0 -2.6098 0.8833 -0.6768 H 0 0 0 0 0 0 -3.1153 1.7927 0.5793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 21 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 49 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC04275294 > 43.0973 > 9.48063e-05 > 1 > ZINC04275294-3604 $$$$ ZINC04275514 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.8010 6.2789 1.8245 C 0 0 0 0 0 0 3.3305 5.5701 2.9463 C 0 0 0 0 0 0 3.2644 4.1637 2.9149 C 0 0 0 0 0 0 3.6671 3.4608 1.7595 C 0 0 0 0 0 0 4.1435 4.1745 0.6386 C 0 0 0 0 0 0 4.2088 5.5809 0.6717 C 0 0 0 0 0 0 3.5831 1.9460 1.7244 C 0 0 0 0 0 0 2.1353 1.4293 1.5828 C 0 0 0 0 0 0 1.4224 1.9785 0.3306 C 0 0 0 0 0 0 -0.0069 1.4258 0.2061 C 0 0 0 0 0 0 0.6412 -0.6258 1.4094 C 0 0 0 0 0 0 2.0831 -0.1081 1.5605 C 0 0 0 0 0 0 -1.3663 -0.6180 -0.0644 C 0 0 0 0 0 0 -1.2864 -2.0767 -0.4917 C 0 0 0 0 0 0 -1.5883 -3.0717 0.4655 C 0 0 0 0 0 0 -1.4908 -4.4345 0.1359 C 0 0 0 0 0 0 -1.0905 -4.8099 -1.1551 C 0 0 0 0 0 0 -0.7999 -3.8477 -2.1419 C 0 0 0 0 0 0 -0.9029 -2.4656 -1.8068 C 0 0 0 0 0 0 -0.6178 -1.5286 -2.8291 C 0 0 0 0 0 0 -0.2291 -1.9936 -4.0952 C 0 0 0 0 0 0 -0.1467 -3.3775 -4.3181 C 0 0 0 0 0 0 -0.4209 -4.2810 -3.3627 N 0 0 0 0 0 0 -0.9780 -6.1286 -1.4825 O 0 0 0 0 0 0 3.8581 7.3580 1.8518 H 0 0 0 0 0 0 3.0279 6.1076 3.8339 H 0 0 0 0 0 0 2.9097 3.6312 3.7856 H 0 0 0 0 0 0 4.4668 3.6524 -0.2503 H 0 0 0 0 0 0 4.5794 6.1270 -0.1843 H 0 0 0 0 0 0 4.0327 1.5608 2.6414 H 0 0 0 0 0 0 4.2040 1.5720 0.9087 H 0 0 0 0 0 0 1.5834 1.7724 2.4604 H 0 0 0 0 0 0 2.0008 1.7384 -0.5633 H 0 0 0 0 0 0 1.3754 3.0687 0.3723 H 0 0 0 0 0 0 -0.4571 1.8096 -0.7112 H 0 0 0 0 0 0 -0.6202 1.7921 1.0322 H 0 0 0 0 0 0 0.0585 -0.3706 2.2967 H 0 0 0 0 0 0 0.6696 -1.7151 1.3576 H 0 0 0 0 0 0 2.5173 -0.5057 2.4801 H 0 0 0 0 0 0 2.7030 -0.4911 0.7476 H 0 0 0 0 0 0 -1.9866 -0.5176 0.8288 H 0 0 0 0 0 0 -1.8840 -0.0508 -0.8394 H 0 0 0 0 0 0 -1.9042 -2.8146 1.4686 H 0 0 0 0 0 0 -1.7208 -5.1992 0.8660 H 0 0 0 0 0 0 -0.6975 -0.4632 -2.6879 H 0 0 0 0 0 0 -0.0096 -1.3112 -4.9067 H 0 0 0 0 0 0 0.1435 -3.7671 -5.2839 H 0 0 0 0 0 0 -0.7209 -6.1670 -2.4009 H 0 0 0 0 0 0 -0.0130 -0.0611 0.1956 N 0 3 0 0 0 0 0.5555 -0.3510 -0.5879 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 49 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 49 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04275514 > 28.5233 > 0.000121311 > 1 > ZINC04275514-3605 $$$$ ZINC04278789 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.2468 -7.0580 -2.4628 C 0 0 0 0 0 0 3.4889 -7.0856 -1.1220 C 0 0 0 0 0 0 5.1143 -8.4466 0.2227 C 0 0 0 0 0 0 4.2035 -9.6743 0.3923 C 0 0 0 0 0 0 5.2620 -5.9848 0.2721 C 0 0 0 0 0 0 4.5134 -4.6382 0.3884 C 0 0 0 0 0 0 5.4347 -3.4994 0.8501 C 0 0 0 0 0 0 6.6441 -3.7097 0.9067 O 0 0 0 0 0 0 4.8797 -2.3076 1.1568 N 0 0 0 0 0 0 5.5699 -1.1949 1.8263 C 0 0 1 0 0 0 6.2292 -0.7377 1.0864 H 0 0 0 0 0 0 4.4303 -0.2293 2.1499 C 0 0 0 0 0 0 3.2725 -0.9049 1.4975 C 0 0 0 0 0 0 3.5598 -2.0390 0.9704 N 0 0 0 0 0 0 1.9280 -0.2869 1.4761 C 0 0 0 0 0 0 0.9095 -0.8722 0.6915 C 0 0 0 0 0 0 -0.3722 -0.2880 0.6695 C 0 0 0 0 0 0 -0.6363 0.8726 1.4264 C 0 0 0 0 0 0 0.3845 1.4489 2.2111 C 0 0 0 0 0 0 1.6700 0.8734 2.2396 C 0 0 0 0 0 0 -2.0163 1.4977 1.4019 C 0 0 0 0 0 0 6.3879 -1.5905 3.0226 C 0 0 0 0 0 0 7.6713 -1.3273 3.4143 C 0 0 0 0 0 0 7.8482 -1.9704 4.6707 C 0 0 0 0 0 0 6.6576 -2.5753 4.9565 C 0 0 0 0 0 0 5.7558 -2.3540 3.9614 O 0 0 0 0 0 0 3.5406 -7.0033 -3.2928 H 0 0 0 0 0 0 4.9016 -6.1909 -2.5534 H 0 0 0 0 0 0 4.8457 -7.9550 -2.6215 H 0 0 0 0 0 0 2.7882 -7.9205 -1.1240 H 0 0 0 0 0 0 2.8517 -6.2033 -1.0542 H 0 0 0 0 0 0 5.7914 -8.5910 -0.6206 H 0 0 0 0 0 0 5.7526 -8.3924 1.1067 H 0 0 0 0 0 0 3.6411 -9.9061 -0.5126 H 0 0 0 0 0 0 4.8013 -10.5591 0.6180 H 0 0 0 0 0 0 3.4965 -9.5487 1.2134 H 0 0 0 0 0 0 6.0019 -5.9360 -0.5289 H 0 0 0 0 0 0 5.8324 -6.1371 1.1914 H 0 0 0 0 0 0 3.6988 -4.7233 1.1088 H 0 0 0 0 0 0 4.0800 -4.3433 -0.5675 H 0 0 0 0 0 0 4.6131 0.7616 1.7334 H 0 0 0 0 0 0 4.2639 -0.1370 3.2241 H 0 0 0 0 0 0 1.0968 -1.7580 0.1029 H 0 0 0 0 0 0 -1.1525 -0.7327 0.0684 H 0 0 0 0 0 0 0.1844 2.3361 2.7954 H 0 0 0 0 0 0 2.4310 1.3353 2.8508 H 0 0 0 0 0 0 -2.6312 1.0864 2.2029 H 0 0 0 0 0 0 -1.9574 2.5784 1.5359 H 0 0 0 0 0 0 -2.5167 1.3061 0.4521 H 0 0 0 0 0 0 8.3955 -0.7437 2.8642 H 0 0 0 0 0 0 8.7341 -1.9848 5.2899 H 0 0 0 0 0 0 6.2994 -3.1690 5.7856 H 0 0 0 0 0 0 4.3672 -7.1629 0.0850 N 0 3 0 0 0 0 3.7411 -7.1407 0.8792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 53 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04278789 > 10_S_9_22_12_11 > 34.1125 > 6.98012e-05 > 1 > 10_S_9_22_12_11 > 10_S_9_22_12_11 > ZINC04278789-3606 $$$$ ZINC04299940 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.8623 1.5333 1.2853 C 0 0 0 0 0 0 -0.1279 1.1067 0.0116 C 0 0 2 0 0 0 -0.2085 0.0227 -0.0908 H 0 0 0 0 0 0 1.3542 1.5320 0.0193 C 0 0 0 0 0 0 1.2482 1.7746 -2.4094 C 0 0 0 0 0 0 -0.2335 1.3482 -2.3512 C 0 0 1 0 0 0 -0.3174 0.2652 -2.4623 H 0 0 0 0 0 0 -0.7642 1.7362 -1.0918 O 0 0 0 0 0 0 -1.0742 2.0169 -3.4420 C 0 0 0 0 0 0 3.4527 1.5942 -1.2673 C 0 0 0 0 0 0 4.2511 1.0237 -2.4610 C 0 0 0 0 0 0 5.7520 1.3319 -2.3658 C 0 0 0 0 0 0 6.1655 1.9604 -1.3930 O 0 0 0 0 0 0 6.6316 0.8467 -3.4659 C 0 0 0 0 0 0 6.1299 0.1201 -4.5718 C 0 0 0 0 0 0 6.9989 -0.3191 -5.5902 C 0 0 0 0 0 0 8.3831 -0.0470 -5.5361 C 0 0 0 0 0 0 8.8782 0.6778 -4.4308 C 0 0 0 0 0 0 8.0162 1.1189 -3.4082 C 0 0 0 0 0 0 9.2879 -0.5061 -6.6071 C 0 0 0 0 0 0 10.3083 0.3369 -7.1034 C 0 0 0 0 0 0 11.1733 -0.0977 -8.1267 C 0 0 0 0 0 0 11.0295 -1.3877 -8.6692 C 0 0 0 0 0 0 10.0196 -2.2394 -8.1856 C 0 0 0 0 0 0 9.1565 -1.7994 -7.1629 C 0 0 0 0 0 0 -0.8366 2.6157 1.4174 H 0 0 0 0 0 0 -1.9103 1.2332 1.2495 H 0 0 0 0 0 0 -0.4205 1.0777 2.1721 H 0 0 0 0 0 0 1.4284 2.6060 0.2044 H 0 0 0 0 0 0 1.8719 1.0356 0.8424 H 0 0 0 0 0 0 1.3192 2.8643 -2.3869 H 0 0 0 0 0 0 1.6731 1.4508 -3.3600 H 0 0 0 0 0 0 -0.7194 1.7521 -4.4386 H 0 0 0 0 0 0 -2.1181 1.7084 -3.3726 H 0 0 0 0 0 0 -1.0486 3.1039 -3.3554 H 0 0 0 0 0 0 3.5396 2.6830 -1.2433 H 0 0 0 0 0 0 3.9061 1.2340 -0.3407 H 0 0 0 0 0 0 4.1354 -0.0588 -2.5121 H 0 0 0 0 0 0 3.8896 1.4414 -3.4001 H 0 0 0 0 0 0 5.0815 -0.1143 -4.6699 H 0 0 0 0 0 0 6.5971 -0.8640 -6.4328 H 0 0 0 0 0 0 9.9352 0.8923 -4.3586 H 0 0 0 0 0 0 8.4321 1.6699 -2.5752 H 0 0 0 0 0 0 10.4286 1.3334 -6.7041 H 0 0 0 0 0 0 11.9472 0.5598 -8.4961 H 0 0 0 0 0 0 11.6933 -1.7233 -9.4533 H 0 0 0 0 0 0 9.9093 -3.2322 -8.5974 H 0 0 0 0 0 0 8.3941 -2.4707 -6.7966 H 0 0 0 0 0 0 2.0165 1.2032 -1.2705 N 0 3 0 0 0 0 1.9812 0.1959 -1.3562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04299940 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 48.3821 > 0.000101117 > 1 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > ZINC04299940-3607 $$$$ ZINC04301014 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.1060 -10.7853 2.1406 C 0 0 0 0 0 0 0.1562 -9.7717 3.1339 O 0 0 0 0 0 0 0.1401 -8.4567 2.7254 C 0 0 0 0 0 0 0.2059 -7.4767 3.7342 C 0 0 0 0 0 0 0.1956 -6.1064 3.4119 C 0 0 0 0 0 0 0.1170 -5.6895 2.0688 C 0 0 0 0 0 0 0.0516 -6.6692 1.0477 C 0 0 0 0 0 0 0.0629 -8.0401 1.3737 C 0 0 0 0 0 0 0.1119 -4.2963 1.8176 N 0 0 0 0 0 0 -0.0253 -3.9166 0.6378 N 0 0 0 0 0 0 -0.0254 -2.5224 0.3919 C 0 0 0 0 0 0 0.2147 -1.5533 1.3969 C 0 0 0 0 0 0 0.1986 -0.1819 1.0808 C 0 0 0 0 0 0 -0.0561 0.2346 -0.2394 C 0 0 0 0 0 0 -0.2884 -0.7239 -1.2523 C 0 0 0 0 0 0 -0.2740 -2.0973 -0.9287 C 0 0 0 0 0 0 -0.5484 -0.2838 -2.6843 C 0 0 0 0 0 0 -2.9726 0.2011 -2.4091 C 0 0 0 0 0 0 -4.0103 1.3336 -2.3167 C 0 0 0 0 0 0 -4.0368 2.1687 -3.6045 C 0 0 0 0 0 0 -2.6282 2.6840 -3.9312 C 0 0 0 0 0 0 -1.6136 1.5285 -3.9953 C 0 0 0 0 0 0 -0.1065 1.5679 -0.5364 O 0 0 0 0 0 0 0.9622 -10.7267 1.4672 H 0 0 0 0 0 0 0.1330 -11.7625 2.6227 H 0 0 0 0 0 0 -0.8161 -10.7298 1.5605 H 0 0 0 0 0 0 0.2661 -7.7839 4.7683 H 0 0 0 0 0 0 0.2483 -5.3754 4.2056 H 0 0 0 0 0 0 -0.0050 -6.3889 0.0067 H 0 0 0 0 0 0 0.0123 -8.7549 0.5671 H 0 0 0 0 0 0 0.4135 -1.8473 2.4183 H 0 0 0 0 0 0 0.3777 0.5361 1.8690 H 0 0 0 0 0 0 -0.4457 -2.8432 -1.6925 H 0 0 0 0 0 0 0.3856 0.1350 -3.0630 H 0 0 0 0 0 0 -0.7962 -1.1347 -3.3211 H 0 0 0 0 0 0 -3.2761 -0.5224 -3.1681 H 0 0 0 0 0 0 -2.9486 -0.3354 -1.4590 H 0 0 0 0 0 0 -3.7848 1.9769 -1.4641 H 0 0 0 0 0 0 -5.0009 0.9167 -2.1255 H 0 0 0 0 0 0 -4.7289 3.0060 -3.4963 H 0 0 0 0 0 0 -4.4151 1.5658 -4.4323 H 0 0 0 0 0 0 -2.3186 3.4115 -3.1785 H 0 0 0 0 0 0 -2.6423 3.2214 -4.8814 H 0 0 0 0 0 0 -0.6170 1.9381 -4.1703 H 0 0 0 0 0 0 -1.8402 0.8775 -4.8420 H 0 0 0 0 0 0 0.2283 2.1052 0.1754 H 0 0 0 0 0 0 -1.6229 0.7361 -2.7379 N 0 3 0 0 0 0 -1.3577 1.3666 -1.9834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 47 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04301014 > 30.5156 > 8.17452e-05 > 1 > ZINC04301014-3608 $$$$ ZINC04301020 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.7222 1.5002 -0.1350 C 0 0 0 0 0 0 3.3535 2.1583 -0.1093 C 0 0 0 0 0 0 2.1970 1.3543 -0.0412 C 0 0 0 0 0 0 0.9091 1.9440 -0.0234 C 0 0 0 0 0 0 0.7937 3.3472 -0.0666 C 0 0 0 0 0 0 1.9440 4.1604 -0.1304 C 0 0 0 0 0 0 3.2243 3.5621 -0.1575 C 0 0 0 0 0 0 4.3364 4.3504 -0.2584 O 0 0 0 0 0 0 1.8034 5.6727 -0.1671 C 0 0 0 0 0 0 2.0203 5.8620 -2.6540 C 0 0 0 0 0 0 2.4986 6.9710 -3.5885 C 0 0 0 0 0 0 2.4450 8.2150 -2.7043 C 0 0 0 0 0 0 2.7529 7.6997 -1.2912 C 0 0 0 0 0 0 -0.2906 1.1950 0.0428 N 0 0 0 0 0 0 -0.2019 -0.0476 -0.0124 N 0 0 0 0 0 0 -1.3983 -0.8009 0.0581 C 0 0 0 0 0 0 -2.6750 -0.2244 0.2690 C 0 0 0 0 0 0 -3.8234 -1.0387 0.3296 C 0 0 0 0 0 0 -3.7170 -2.4434 0.1810 C 0 0 0 0 0 0 -2.4443 -3.0086 -0.0272 C 0 0 0 0 0 0 -1.2950 -2.1980 -0.0874 C 0 0 0 0 0 0 -4.7838 -3.3129 0.2260 O 0 0 0 0 0 0 -6.0796 -2.7768 0.4499 C 0 0 0 0 0 0 5.3038 1.7895 0.7410 H 0 0 0 0 0 0 4.6399 0.4124 -0.1309 H 0 0 0 0 0 0 5.2715 1.7851 -1.0328 H 0 0 0 0 0 0 2.3065 0.2793 -0.0020 H 0 0 0 0 0 0 -0.1921 3.7904 -0.0414 H 0 0 0 0 0 0 5.1270 3.8467 -0.0932 H 0 0 0 0 0 0 0.7545 5.9720 -0.2003 H 0 0 0 0 0 0 2.2202 6.0662 0.7618 H 0 0 0 0 0 0 2.3640 4.8740 -2.9659 H 0 0 0 0 0 0 0.9287 5.8445 -2.6365 H 0 0 0 0 0 0 1.8868 7.0620 -4.4878 H 0 0 0 0 0 0 3.5258 6.7800 -3.9051 H 0 0 0 0 0 0 1.4403 8.6413 -2.7321 H 0 0 0 0 0 0 3.1370 8.9936 -3.0306 H 0 0 0 0 0 0 2.1215 8.1976 -0.5526 H 0 0 0 0 0 0 3.7913 7.9000 -1.0214 H 0 0 0 0 0 0 -2.7938 0.8418 0.3896 H 0 0 0 0 0 0 -4.7771 -0.5611 0.4925 H 0 0 0 0 0 0 -2.3521 -4.0791 -0.1406 H 0 0 0 0 0 0 -0.3305 -2.6578 -0.2469 H 0 0 0 0 0 0 -6.1388 -2.2648 1.4113 H 0 0 0 0 0 0 -6.3695 -2.0890 -0.3455 H 0 0 0 0 0 0 -6.8069 -3.5885 0.4642 H 0 0 0 0 0 0 2.5433 6.2324 -1.3201 N 0 3 0 0 0 0 3.4586 5.7947 -1.2320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04301020 > 34.7169 > 7.52809e-05 > 1 > ZINC04301020-3609 $$$$ ZINC04301423 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.2376 -0.3671 -2.1194 C 0 0 0 0 0 0 7.8311 0.7936 -1.2995 C 0 0 0 0 0 0 8.0582 2.0630 -2.1465 C 0 0 0 0 0 0 5.9225 1.9694 -0.1018 C 0 0 0 0 0 0 4.8131 1.4999 -1.0694 C 0 0 0 0 0 0 3.5438 2.1645 -0.8156 N 0 0 0 0 0 0 2.6948 1.8570 0.1834 C 0 0 0 0 0 0 1.4246 2.4251 0.2611 C 0 0 0 0 0 0 0.6109 2.0364 1.3559 C 0 0 0 0 0 0 -0.6291 2.7517 1.2089 C 0 0 0 0 0 0 -1.8333 2.8147 1.9431 C 0 0 0 0 0 0 -2.9066 3.6329 1.5396 C 0 0 0 0 0 0 -2.7706 4.4127 0.3648 C 0 0 0 0 0 0 -1.5804 4.3684 -0.3852 C 0 0 0 0 0 0 -0.5175 3.5458 0.0314 C 0 0 0 0 0 0 0.7362 3.3384 -0.5347 N 0 0 0 0 0 0 1.0705 3.7850 -1.3749 H 0 0 0 0 0 0 -4.0325 3.6151 2.3326 O 0 0 0 0 0 0 -5.1372 4.4222 1.9515 C 0 0 0 0 0 0 1.0261 1.1693 2.2796 N 0 0 0 0 0 0 2.2547 0.7026 2.0863 C 0 0 0 0 0 0 3.1186 0.9934 1.1120 N 0 0 0 0 0 0 8.0372 1.2853 1.1315 C 0 0 0 0 0 0 7.4560 2.0640 2.3334 C 0 0 0 0 0 0 8.6187 -0.0464 1.6485 C 0 0 0 0 0 0 6.2842 -0.1285 -2.5868 H 0 0 0 0 0 0 7.9133 -0.6418 -2.9314 H 0 0 0 0 0 0 7.0998 -1.2625 -1.5114 H 0 0 0 0 0 0 8.8322 0.4431 -1.0451 H 0 0 0 0 0 0 8.5290 2.8577 -1.5662 H 0 0 0 0 0 0 8.7248 1.8490 -2.9839 H 0 0 0 0 0 0 7.1396 2.4608 -2.5764 H 0 0 0 0 0 0 6.2471 2.9821 -0.3450 H 0 0 0 0 0 0 5.4586 2.0375 0.8789 H 0 0 0 0 0 0 4.6473 0.4255 -0.9685 H 0 0 0 0 0 0 5.0876 1.6843 -2.1073 H 0 0 0 0 0 0 3.1477 2.7253 -1.5547 H 0 0 0 0 0 0 -1.9259 2.2155 2.8371 H 0 0 0 0 0 0 -3.5669 5.0536 0.0183 H 0 0 0 0 0 0 -1.4922 4.9688 -1.2786 H 0 0 0 0 0 0 -4.8725 5.4803 1.9384 H 0 0 0 0 0 0 -5.5239 4.1331 0.9733 H 0 0 0 0 0 0 -5.9426 4.2937 2.6746 H 0 0 0 0 0 0 2.6109 0.0017 2.8262 H 0 0 0 0 0 0 8.8620 1.8961 0.7576 H 0 0 0 0 0 0 8.2093 2.1843 3.1139 H 0 0 0 0 0 0 7.1421 3.0737 2.0649 H 0 0 0 0 0 0 6.6109 1.5476 2.7922 H 0 0 0 0 0 0 9.1390 -0.6161 0.8785 H 0 0 0 0 0 0 9.3460 0.1299 2.4432 H 0 0 0 0 0 0 7.8423 -0.6896 2.0658 H 0 0 0 0 0 0 7.0894 1.0351 -0.0128 N 0 3 0 0 0 0 6.6558 0.1539 0.2287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 52 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 22 2 0 0 0 7 8 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 45 1 0 0 0 23 52 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04301423 > -54.1935 > 0.000142633 > 1 > ZINC04301423-3610 $$$$ ZINC04302755 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.2798 6.9311 -4.5900 C 0 0 0 0 0 0 -2.5498 5.7116 -4.6224 O 0 0 0 0 0 0 -1.9060 5.3625 -5.7960 C 0 0 0 0 0 0 -1.8718 6.2054 -6.9370 C 0 0 0 0 0 0 -1.1684 5.8247 -8.0946 C 0 0 0 0 0 0 -0.4844 4.5983 -8.1304 C 0 0 0 0 0 0 -0.5102 3.7511 -7.0089 C 0 0 0 0 0 0 -1.2219 4.1164 -5.8452 C 0 0 0 0 0 0 -1.2241 3.2645 -4.7912 N 0 0 0 0 0 0 -2.4463 2.8743 -4.0929 C 0 0 0 0 0 0 -2.3587 3.2185 -2.5971 C 0 0 0 0 0 0 0.1050 3.0941 -2.7227 C 0 0 0 0 0 0 0.0150 2.7484 -4.2187 C 0 0 0 0 0 0 -1.0502 2.8122 -0.5292 C 0 0 0 0 0 0 -0.0092 1.9013 0.0727 C 0 0 0 0 0 0 0.9596 2.1860 0.9985 C 0 0 0 0 0 0 1.6821 1.0302 1.1813 N 0 0 0 0 0 0 2.4710 0.9132 1.8101 H 0 0 0 0 0 0 1.2326 0.0166 0.4189 N 0 0 0 0 0 0 0.1962 0.5188 -0.2228 C 0 0 0 0 0 0 -0.5472 -0.2920 -1.1838 C 0 0 0 0 0 0 -1.9506 -0.4076 -1.0828 C 0 0 0 0 0 0 -2.6766 -1.1112 -2.0635 C 0 0 0 0 0 0 -2.0015 -1.7031 -3.1482 C 0 0 0 0 0 0 -0.6003 -1.6029 -3.2455 C 0 0 0 0 0 0 0.1252 -0.9007 -2.2636 C 0 0 0 0 0 0 -3.7555 7.0411 -3.6157 H 0 0 0 0 0 0 -2.6259 7.7924 -4.7341 H 0 0 0 0 0 0 -4.0691 6.9456 -5.3432 H 0 0 0 0 0 0 -2.3725 7.1611 -6.9537 H 0 0 0 0 0 0 -1.1513 6.4775 -8.9563 H 0 0 0 0 0 0 0.0554 4.3052 -9.0198 H 0 0 0 0 0 0 0.0085 2.8052 -7.0594 H 0 0 0 0 0 0 -2.5911 1.8004 -4.2254 H 0 0 0 0 0 0 -3.3220 3.3470 -4.5423 H 0 0 0 0 0 0 -3.2395 2.8245 -2.0879 H 0 0 0 0 0 0 -2.3694 4.3008 -2.4579 H 0 0 0 0 0 0 0.2314 4.1714 -2.6001 H 0 0 0 0 0 0 0.9948 2.6223 -2.3034 H 0 0 0 0 0 0 0.0524 1.6675 -4.3674 H 0 0 0 0 0 0 0.8815 3.1615 -4.7396 H 0 0 0 0 0 0 -2.0252 2.5853 -0.0948 H 0 0 0 0 0 0 -0.8534 3.8586 -0.2895 H 0 0 0 0 0 0 1.2019 3.0962 1.5313 H 0 0 0 0 0 0 -2.4724 0.0235 -0.2399 H 0 0 0 0 0 0 -3.7493 -1.2188 -1.9764 H 0 0 0 0 0 0 -2.5552 -2.2579 -3.8937 H 0 0 0 0 0 0 -0.0810 -2.0791 -4.0661 H 0 0 0 0 0 0 1.2026 -0.8331 -2.3343 H 0 0 0 0 0 0 -1.1208 2.6515 -2.0051 N 0 3 0 0 0 0 -1.1864 1.6573 -2.1840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 50 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 50 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04302755 > 49.0503 > 9.39498e-05 > 1 > ZINC04302755-3611 $$$$ ZINC04302755 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.3492 6.9749 -4.5961 C 0 0 0 0 0 0 -2.5709 5.7883 -4.6835 O 0 0 0 0 0 0 -1.8486 5.5602 -5.8411 C 0 0 0 0 0 0 -1.7965 6.4884 -6.9130 C 0 0 0 0 0 0 -1.0141 6.2303 -8.0536 C 0 0 0 0 0 0 -0.2679 5.0434 -8.1407 C 0 0 0 0 0 0 -0.3107 4.1127 -7.0881 C 0 0 0 0 0 0 -1.1010 4.3543 -5.9430 C 0 0 0 0 0 0 -1.1154 3.4248 -4.9565 N 0 0 0 0 0 0 -2.3514 2.9282 -4.3575 C 0 0 0 0 0 0 -2.3638 3.1690 -2.8390 C 0 0 0 0 0 0 0.1058 3.1791 -2.8284 C 0 0 0 0 0 0 0.1178 2.9377 -4.3474 C 0 0 0 0 0 0 -1.1513 2.7236 -0.7302 C 0 0 0 0 0 0 -0.0968 1.8390 -0.1226 C 0 0 0 0 0 0 0.9867 2.2301 0.7204 C 0 0 0 0 0 0 1.7644 1.2141 1.0474 N 0 0 0 0 0 0 1.5714 -0.7904 0.5710 H 0 0 0 0 0 0 1.1962 0.1460 0.4584 N 0 0 0 0 0 0 0.0721 0.4861 -0.2546 C 0 0 0 0 0 0 -0.6914 -0.4988 -1.0052 C 0 0 0 0 0 0 -2.0871 -0.6086 -0.8253 C 0 0 0 0 0 0 -2.8345 -1.5290 -1.5854 C 0 0 0 0 0 0 -2.1896 -2.3461 -2.5329 C 0 0 0 0 0 0 -0.7972 -2.2472 -2.7139 C 0 0 0 0 0 0 -0.0513 -1.3277 -1.9511 C 0 0 0 0 0 0 -3.8766 6.9910 -3.6424 H 0 0 0 0 0 0 -2.7235 7.8676 -4.6391 H 0 0 0 0 0 0 -4.1001 7.0205 -5.3862 H 0 0 0 0 0 0 -2.3433 7.4183 -6.8879 H 0 0 0 0 0 0 -0.9840 6.9474 -8.8624 H 0 0 0 0 0 0 0.3330 4.8449 -9.0170 H 0 0 0 0 0 0 0.2578 3.1989 -7.1785 H 0 0 0 0 0 0 -2.4345 1.8614 -4.5724 H 0 0 0 0 0 0 -3.2243 3.3902 -4.8231 H 0 0 0 0 0 0 -3.2490 2.6978 -2.4091 H 0 0 0 0 0 0 -2.4416 4.2371 -2.6292 H 0 0 0 0 0 0 0.1675 4.2504 -2.6274 H 0 0 0 0 0 0 0.9965 2.7258 -2.3905 H 0 0 0 0 0 0 0.2279 1.8746 -4.5689 H 0 0 0 0 0 0 0.9859 3.4348 -4.7860 H 0 0 0 0 0 0 -2.1346 2.4327 -0.3575 H 0 0 0 0 0 0 -1.0182 3.7653 -0.4316 H 0 0 0 0 0 0 1.2426 3.2147 1.0873 H 0 0 0 0 0 0 -2.5899 -0.0048 -0.0832 H 0 0 0 0 0 0 -3.9010 -1.6240 -1.4324 H 0 0 0 0 0 0 -2.7603 -3.0617 -3.1099 H 0 0 0 0 0 0 -0.3015 -2.8850 -3.4332 H 0 0 0 0 0 0 1.0177 -1.2615 -2.1007 H 0 0 0 0 0 0 -1.1315 2.6281 -2.2108 N 0 3 0 0 0 0 -1.1315 1.6440 -2.4373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 50 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 16 44 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04302755 > 49.2142 > 9.45284e-05 > 1 > ZINC04302755-3612 $$$$ ZINC04302760 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.3145 5.0247 -2.8409 C 0 0 0 0 0 0 3.9488 5.0432 -3.2437 O 0 0 0 0 0 0 3.3422 6.2728 -3.3284 C 0 0 0 0 0 0 2.2867 6.4116 -4.2506 C 0 0 0 0 0 0 1.5541 7.6114 -4.3251 C 0 0 0 0 0 0 1.8525 8.6761 -3.4530 C 0 0 0 0 0 0 2.9397 8.5632 -2.5625 C 0 0 0 0 0 0 3.6864 7.3700 -2.5026 C 0 0 0 0 0 0 0.9488 9.8200 -3.3724 C 0 0 0 0 0 0 0.0749 10.1298 -2.2827 C 0 0 0 0 0 0 -0.5896 11.2487 -2.7141 C 0 0 0 0 0 0 -0.1388 11.5097 -3.9880 N 0 0 0 0 0 0 -0.4368 12.2817 -4.5795 H 0 0 0 0 0 0 0.7784 10.6158 -4.4033 N 0 0 0 0 0 0 -0.0590 9.3813 -0.9752 C 0 0 0 0 0 0 0.5425 7.1222 -0.0613 C 0 0 0 0 0 0 0.9713 5.7140 -0.5261 C 0 0 0 0 0 0 0.0347 5.0463 -1.4429 N 0 0 0 0 0 0 -0.8527 5.8499 -2.2978 C 0 0 0 0 0 0 -1.1522 7.2823 -1.7973 C 0 0 0 0 0 0 0.2831 3.7710 -1.8236 C 0 0 0 0 0 0 -0.7089 2.7658 -1.7864 C 0 0 0 0 0 0 -0.3911 1.4566 -2.2099 C 0 0 0 0 0 0 0.9091 1.1817 -2.6763 C 0 0 0 0 0 0 1.8608 2.2173 -2.7104 C 0 0 0 0 0 0 5.4179 5.1956 -1.7689 H 0 0 0 0 0 0 5.7433 4.0463 -3.0592 H 0 0 0 0 0 0 5.9049 5.7683 -3.3795 H 0 0 0 0 0 0 2.0449 5.5924 -4.9149 H 0 0 0 0 0 0 0.7471 7.7115 -5.0397 H 0 0 0 0 0 0 3.2006 9.3933 -1.9189 H 0 0 0 0 0 0 4.5106 7.3097 -1.8052 H 0 0 0 0 0 0 -1.3372 11.8734 -2.2415 H 0 0 0 0 0 0 -0.9987 9.6096 -0.4686 H 0 0 0 0 0 0 0.7316 9.7068 -0.2965 H 0 0 0 0 0 0 -0.2373 7.0548 0.7005 H 0 0 0 0 0 0 1.3957 7.6141 0.4105 H 0 0 0 0 0 0 1.1266 5.0756 0.3462 H 0 0 0 0 0 0 1.9431 5.7800 -1.0144 H 0 0 0 0 0 0 -0.3917 5.9036 -3.2852 H 0 0 0 0 0 0 -1.7950 5.3197 -2.4484 H 0 0 0 0 0 0 -1.9463 7.2588 -1.0481 H 0 0 0 0 0 0 -1.5342 7.8802 -2.6277 H 0 0 0 0 0 0 -1.7079 2.9678 -1.4243 H 0 0 0 0 0 0 -1.1335 0.6695 -2.1800 H 0 0 0 0 0 0 1.1730 0.1839 -3.0109 H 0 0 0 0 0 0 2.8772 2.0881 -3.0699 H 0 0 0 0 0 0 0.0527 7.9141 -1.2105 N 0 3 0 0 0 0 0.7831 7.8525 -1.9120 H 0 0 0 0 0 0 1.5156 3.4563 -2.2871 N 0 3 0 0 0 0 2.2487 4.1705 -2.3685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 50 2 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC04302760 > 110.42 > 0.00011625 > 1 > ZINC04302760-3613 $$$$ ZINC04302760 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.9514 7.2317 -3.6308 C 0 0 0 0 0 0 5.7260 6.9004 -4.2717 O 0 0 0 0 0 0 4.6206 7.6665 -3.9884 C 0 0 0 0 0 0 3.5333 7.5709 -4.8780 C 0 0 0 0 0 0 2.3551 8.3084 -4.6570 C 0 0 0 0 0 0 2.2415 9.1426 -3.5271 C 0 0 0 0 0 0 3.3286 9.2470 -2.6355 C 0 0 0 0 0 0 4.5128 8.5188 -2.8631 C 0 0 0 0 0 0 0.9912 9.8275 -3.2471 C 0 0 0 0 0 0 0.1272 9.6926 -2.1931 C 0 0 0 0 0 0 -0.9260 10.6040 -2.5076 C 0 0 0 0 0 0 -0.7472 11.1906 -3.6756 N 0 0 0 0 0 0 0.8477 11.0643 -4.9880 H 0 0 0 0 0 0 0.4371 10.7316 -4.1196 N 0 0 0 0 0 0 0.2407 8.7921 -0.9949 C 0 0 0 0 0 0 0.7889 6.4629 -0.3412 C 0 0 0 0 0 0 0.9630 5.0092 -0.8369 C 0 0 0 0 0 0 -0.2116 4.4975 -1.5552 N 0 0 0 0 0 0 -0.7303 5.4096 -2.5824 C 0 0 0 0 0 0 -0.8997 6.8601 -2.0789 C 0 0 0 0 0 0 -0.5825 3.1879 -1.4998 C 0 0 0 0 0 0 -1.9029 2.7446 -1.7586 C 0 0 0 0 0 0 -2.2121 1.3685 -1.6850 C 0 0 0 0 0 0 -1.1966 0.4519 -1.3563 C 0 0 0 0 0 0 0.1019 0.9292 -1.1074 C 0 0 0 0 0 0 6.9216 6.9969 -2.5663 H 0 0 0 0 0 0 7.7586 6.6472 -4.0729 H 0 0 0 0 0 0 7.2010 8.2861 -3.7607 H 0 0 0 0 0 0 3.6196 6.9372 -5.7505 H 0 0 0 0 0 0 1.5403 8.2285 -5.3637 H 0 0 0 0 0 0 3.2690 9.9054 -1.7797 H 0 0 0 0 0 0 5.3313 8.6321 -2.1666 H 0 0 0 0 0 0 -1.8224 10.8336 -1.9475 H 0 0 0 0 0 0 -0.6066 8.9210 -0.3181 H 0 0 0 0 0 0 1.1264 9.0622 -0.4166 H 0 0 0 0 0 0 0.0644 6.4890 0.4760 H 0 0 0 0 0 0 1.7347 6.8186 0.0733 H 0 0 0 0 0 0 1.1807 4.3766 0.0263 H 0 0 0 0 0 0 1.8303 4.9374 -1.4962 H 0 0 0 0 0 0 -0.0354 5.3928 -3.4244 H 0 0 0 0 0 0 -1.6803 5.0612 -2.9876 H 0 0 0 0 0 0 -1.7296 6.9113 -1.3708 H 0 0 0 0 0 0 -1.1784 7.4954 -2.9222 H 0 0 0 0 0 0 -2.7073 3.4258 -1.9957 H 0 0 0 0 0 0 -3.2176 1.0155 -1.8754 H 0 0 0 0 0 0 -1.4122 -0.6099 -1.2966 H 0 0 0 0 0 0 0.9362 0.2821 -0.8546 H 0 0 0 0 0 0 0.3372 7.3705 -1.4265 N 0 3 0 0 0 0 1.0668 7.3754 -2.1292 H 0 0 0 0 0 0 0.3529 2.2586 -1.1859 N 0 3 0 0 0 0 1.3198 2.5398 -1.0130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 50 2 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC04302760 > 112.802 > 8.93444e-05 > 1 > ZINC04302760-3614 $$$$ ZINC04302772 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.8382 -4.6249 0.7583 C 0 0 0 0 0 0 -6.0122 -4.2431 -0.3326 O 0 0 0 0 0 0 -4.7339 -3.8114 -0.0648 C 0 0 0 0 0 0 -3.8924 -3.5968 -1.1735 C 0 0 0 0 0 0 -2.5799 -3.1192 -1.0001 C 0 0 0 0 0 0 -2.0951 -2.8357 0.2912 C 0 0 0 0 0 0 -2.9190 -3.0773 1.4100 C 0 0 0 0 0 0 -4.2307 -3.5621 1.2361 C 0 0 0 0 0 0 -0.7937 -2.1927 0.4525 C 0 0 0 0 0 0 -0.5422 -0.8926 0.9923 C 0 0 0 0 0 0 0.8144 -0.7465 0.8667 C 0 0 0 0 0 0 1.2820 -1.8911 0.2644 N 0 0 0 0 0 0 2.2508 -2.0904 0.0336 H 0 0 0 0 0 0 0.2981 -2.7670 -0.0098 N 0 0 0 0 0 0 -1.5530 0.0782 1.5566 C 0 0 0 0 0 0 -2.6636 0.6908 -0.5991 C 0 0 0 0 0 0 -3.9231 0.4247 -1.4418 C 0 0 0 0 0 0 -5.1965 0.9213 -0.7309 C 0 0 0 0 0 0 -5.2718 0.3523 0.6988 C 0 0 0 0 0 0 -3.9794 0.6345 1.4818 C 0 0 0 0 0 0 -6.4546 0.6033 -1.5351 C 0 0 0 0 0 0 -6.8075 -0.7468 -1.7672 C 0 0 0 0 0 0 -7.9602 -1.0703 -2.5031 C 0 0 0 0 0 0 -8.7714 -0.0446 -3.0155 C 0 0 0 0 0 0 -8.4300 1.3019 -2.7925 C 0 0 0 0 0 0 -7.2697 1.6435 -2.0515 C 0 0 0 0 0 0 -6.8888 2.9469 -1.8045 O 0 0 0 0 0 0 -7.6929 3.9981 -2.3237 C 0 0 0 0 0 0 -6.3775 -5.4163 1.3514 H 0 0 0 0 0 0 -7.0659 -3.7749 1.4026 H 0 0 0 0 0 0 -7.7838 -5.0094 0.3757 H 0 0 0 0 0 0 -4.2615 -3.8041 -2.1686 H 0 0 0 0 0 0 -1.9477 -2.9560 -1.8626 H 0 0 0 0 0 0 -2.5447 -2.8958 2.4079 H 0 0 0 0 0 0 -4.8346 -3.7384 2.1142 H 0 0 0 0 0 0 1.4806 0.0604 1.1426 H 0 0 0 0 0 0 -1.7854 -0.2068 2.5840 H 0 0 0 0 0 0 -1.1503 1.0910 1.6125 H 0 0 0 0 0 0 -2.4858 1.7642 -0.5120 H 0 0 0 0 0 0 -1.7985 0.2713 -1.1156 H 0 0 0 0 0 0 -4.0001 -0.6420 -1.6548 H 0 0 0 0 0 0 -3.8309 0.9164 -2.4121 H 0 0 0 0 0 0 -5.1020 2.0029 -0.6334 H 0 0 0 0 0 0 -5.4529 -0.7234 0.6734 H 0 0 0 0 0 0 -6.1258 0.7885 1.2207 H 0 0 0 0 0 0 -4.0591 0.1751 2.4686 H 0 0 0 0 0 0 -3.8558 1.7075 1.6409 H 0 0 0 0 0 0 -6.2007 -1.5543 -1.3855 H 0 0 0 0 0 0 -8.2224 -2.1050 -2.6755 H 0 0 0 0 0 0 -9.6584 -0.2897 -3.5824 H 0 0 0 0 0 0 -9.0827 2.0555 -3.2060 H 0 0 0 0 0 0 -7.2560 4.9571 -2.0455 H 0 0 0 0 0 0 -7.7415 3.9637 -3.4131 H 0 0 0 0 0 0 -8.7038 3.9675 -1.9148 H 0 0 0 0 0 0 -2.8060 0.0880 0.7535 N 0 3 0 0 0 0 -3.0223 -0.8899 0.5960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04302772 > 40.8627 > 4.84947e-05 > 1 > ZINC04302772-3615 $$$$ ZINC04302772 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.8733 -4.7212 0.6423 C 0 0 0 0 0 0 -5.9933 -4.3698 -0.4166 O 0 0 0 0 0 0 -4.7397 -3.9024 -0.0984 C 0 0 0 0 0 0 -3.8561 -3.6790 -1.1716 C 0 0 0 0 0 0 -2.5644 -3.1675 -0.9475 C 0 0 0 0 0 0 -2.1396 -2.8599 0.3598 C 0 0 0 0 0 0 -3.0089 -3.1066 1.4422 C 0 0 0 0 0 0 -4.2999 -3.6246 1.2189 C 0 0 0 0 0 0 -0.8666 -2.1909 0.5736 C 0 0 0 0 0 0 -0.5962 -0.9398 1.0660 C 0 0 0 0 0 0 0.8252 -0.8494 0.9692 C 0 0 0 0 0 0 1.3672 -1.9353 0.4469 N 0 0 0 0 0 0 0.4606 -3.6840 -0.1859 H 0 0 0 0 0 0 0.3294 -2.7573 0.2073 N 0 0 0 0 0 0 -1.5463 0.1126 1.5827 C 0 0 0 0 0 0 -2.6358 0.6840 -0.5922 C 0 0 0 0 0 0 -3.8975 0.4051 -1.4270 C 0 0 0 0 0 0 -5.1645 0.9556 -0.7430 C 0 0 0 0 0 0 -5.2521 0.4652 0.7156 C 0 0 0 0 0 0 -3.9526 0.7541 1.4848 C 0 0 0 0 0 0 -6.4265 0.6125 -1.5306 C 0 0 0 0 0 0 -6.7881 -0.7438 -1.7072 C 0 0 0 0 0 0 -7.9444 -1.0898 -2.4272 C 0 0 0 0 0 0 -8.7510 -0.0805 -2.9782 C 0 0 0 0 0 0 -8.4016 1.2718 -2.8095 C 0 0 0 0 0 0 -7.2376 1.6359 -2.0855 C 0 0 0 0 0 0 -6.8493 2.9457 -1.8903 O 0 0 0 0 0 0 -7.6474 3.9805 -2.4505 C 0 0 0 0 0 0 -6.4408 -5.4905 1.2835 H 0 0 0 0 0 0 -7.1377 -3.8523 1.2462 H 0 0 0 0 0 0 -7.7963 -5.1233 0.2240 H 0 0 0 0 0 0 -4.1803 -3.9006 -2.1795 H 0 0 0 0 0 0 -1.9123 -2.9873 -1.7913 H 0 0 0 0 0 0 -2.6878 -2.8992 2.4538 H 0 0 0 0 0 0 -4.9380 -3.8014 2.0726 H 0 0 0 0 0 0 1.4756 -0.0319 1.2490 H 0 0 0 0 0 0 -1.7842 -0.1015 2.6259 H 0 0 0 0 0 0 -1.0889 1.1038 1.5791 H 0 0 0 0 0 0 -2.4380 1.7568 -0.5483 H 0 0 0 0 0 0 -1.7757 0.2287 -1.0864 H 0 0 0 0 0 0 -3.9923 -0.6683 -1.5934 H 0 0 0 0 0 0 -3.7937 0.8524 -2.4175 H 0 0 0 0 0 0 -5.0536 2.0394 -0.7031 H 0 0 0 0 0 0 -5.4609 -0.6053 0.7466 H 0 0 0 0 0 0 -6.0946 0.9499 1.2131 H 0 0 0 0 0 0 -4.0426 0.3481 2.4938 H 0 0 0 0 0 0 -3.7997 1.8302 1.5890 H 0 0 0 0 0 0 -6.1854 -1.5390 -1.2948 H 0 0 0 0 0 0 -8.2134 -2.1288 -2.5581 H 0 0 0 0 0 0 -9.6408 -0.3426 -3.5330 H 0 0 0 0 0 0 -9.0513 2.0122 -3.2508 H 0 0 0 0 0 0 -7.2040 4.9470 -2.2116 H 0 0 0 0 0 0 -7.6978 3.9027 -3.5375 H 0 0 0 0 0 0 -8.6579 3.9729 -2.0394 H 0 0 0 0 0 0 -2.7981 0.1395 0.7821 N 0 3 0 0 0 0 -3.0444 -0.8346 0.6646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04302772 > 40.6256 > 6.76751e-05 > 1 > ZINC04302772-3616 $$$$ ZINC04302781 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.5693 5.5847 -4.0587 C 0 0 0 0 0 0 6.5661 5.8337 -2.6598 O 0 0 0 0 0 0 6.9427 4.8151 -1.8156 C 0 0 0 0 0 0 7.1502 5.1530 -0.4639 C 0 0 0 0 0 0 7.5268 4.1736 0.4745 C 0 0 0 0 0 0 7.6856 2.8334 0.0720 C 0 0 0 0 0 0 7.4898 2.4869 -1.2806 C 0 0 0 0 0 0 7.1226 3.4696 -2.2211 C 0 0 0 0 0 0 7.9598 1.8005 1.0661 C 0 0 0 0 0 0 7.1101 0.7075 1.4156 C 0 0 0 0 0 0 7.7947 0.0675 2.4149 C 0 0 0 0 0 0 8.9461 0.7892 2.6281 N 0 0 0 0 0 0 9.6693 0.5713 3.3071 H 0 0 0 0 0 0 9.0378 1.8625 1.8213 N 0 0 0 0 0 0 5.7682 0.3768 0.8107 C 0 0 0 0 0 0 3.7663 1.4140 -0.2256 C 0 0 0 0 0 0 3.0247 2.7467 -0.4184 C 0 0 0 0 0 0 2.6587 3.3303 0.8694 N 0 0 0 0 0 0 3.7549 3.4887 1.8194 C 0 0 0 0 0 0 4.4988 2.1564 2.0137 C 0 0 0 0 0 0 1.3801 3.6351 1.1985 C 0 0 0 0 0 0 1.1040 4.9139 1.7299 C 0 0 0 0 0 0 -0.2080 5.2780 2.0795 C 0 0 0 0 0 0 -1.2572 4.3605 1.9046 C 0 0 0 0 0 0 -0.9935 3.0792 1.3864 C 0 0 0 0 0 0 0.3255 2.6956 1.0305 C 0 0 0 0 0 0 0.6399 1.4350 0.5552 O 0 0 0 0 0 0 -0.4198 0.5130 0.3361 C 0 0 0 0 0 0 7.5442 5.2339 -4.4008 H 0 0 0 0 0 0 5.8052 4.8577 -4.3361 H 0 0 0 0 0 0 6.3490 6.5111 -4.5892 H 0 0 0 0 0 0 7.0314 6.1810 -0.1504 H 0 0 0 0 0 0 7.6939 4.4517 1.5062 H 0 0 0 0 0 0 7.6370 1.4665 -1.6053 H 0 0 0 0 0 0 6.9910 3.1721 -3.2510 H 0 0 0 0 0 0 7.5665 -0.8195 2.9912 H 0 0 0 0 0 0 5.2443 -0.3860 1.3894 H 0 0 0 0 0 0 5.9147 -0.0505 -0.1826 H 0 0 0 0 0 0 3.0857 0.6574 0.1684 H 0 0 0 0 0 0 4.1128 1.0548 -1.1959 H 0 0 0 0 0 0 2.1443 2.6056 -1.0485 H 0 0 0 0 0 0 3.6576 3.4584 -0.9521 H 0 0 0 0 0 0 4.4345 4.2602 1.4522 H 0 0 0 0 0 0 3.3813 3.8402 2.7835 H 0 0 0 0 0 0 3.8529 1.4461 2.5332 H 0 0 0 0 0 0 5.3644 2.3242 2.6563 H 0 0 0 0 0 0 1.8961 5.6371 1.8563 H 0 0 0 0 0 0 -0.4104 6.2629 2.4763 H 0 0 0 0 0 0 -2.2674 4.6388 2.1712 H 0 0 0 0 0 0 -1.8302 2.4062 1.2802 H 0 0 0 0 0 0 -1.1431 0.8979 -0.3844 H 0 0 0 0 0 0 -0.0140 -0.4131 -0.0708 H 0 0 0 0 0 0 -0.9325 0.2648 1.2665 H 0 0 0 0 0 0 4.9120 1.5870 0.7027 N 0 3 0 0 0 0 5.4798 2.3052 0.2717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04302781 > 49.4761 > 7.22756e-05 > 1 > ZINC04302781-3617 $$$$ ZINC04302781 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 7.6557 5.4393 -4.5808 C 0 0 0 0 0 0 7.6146 5.8204 -3.2125 O 0 0 0 0 0 0 7.6903 4.8339 -2.2568 C 0 0 0 0 0 0 7.8135 5.2540 -0.9184 C 0 0 0 0 0 0 7.8940 4.3157 0.1278 C 0 0 0 0 0 0 7.8412 2.9351 -0.1497 C 0 0 0 0 0 0 7.7198 2.5079 -1.4878 C 0 0 0 0 0 0 7.6471 3.4462 -2.5361 C 0 0 0 0 0 0 7.8666 1.9666 0.9343 C 0 0 0 0 0 0 6.9580 1.0092 1.2987 C 0 0 0 0 0 0 7.5503 0.4080 2.4499 C 0 0 0 0 0 0 8.6974 0.9728 2.7803 N 0 0 0 0 0 0 9.7282 2.4987 1.8354 H 0 0 0 0 0 0 8.8938 1.9206 1.8453 N 0 0 0 0 0 0 5.6369 0.6721 0.6630 C 0 0 0 0 0 0 3.5612 1.6928 -0.2111 C 0 0 0 0 0 0 2.7088 2.9724 -0.2184 C 0 0 0 0 0 0 2.3349 3.3595 1.1392 N 0 0 0 0 0 0 3.4397 3.4827 2.0842 C 0 0 0 0 0 0 4.2930 2.2029 2.0920 C 0 0 0 0 0 0 1.0453 3.5006 1.5319 C 0 0 0 0 0 0 0.6753 4.6705 2.2308 C 0 0 0 0 0 0 -0.6513 4.8654 2.6532 C 0 0 0 0 0 0 -1.6208 3.8853 2.3836 C 0 0 0 0 0 0 -1.2626 2.7099 1.6981 C 0 0 0 0 0 0 0.0724 2.4971 1.2670 C 0 0 0 0 0 0 0.4803 1.3411 0.6260 O 0 0 0 0 0 0 -0.4983 0.3543 0.3261 C 0 0 0 0 0 0 8.5593 4.8733 -4.8118 H 0 0 0 0 0 0 6.7796 4.8517 -4.8578 H 0 0 0 0 0 0 7.6608 6.3343 -5.2032 H 0 0 0 0 0 0 7.8552 6.3119 -0.6982 H 0 0 0 0 0 0 7.9915 4.6663 1.1459 H 0 0 0 0 0 0 7.7027 1.4527 -1.7212 H 0 0 0 0 0 0 7.5656 3.0799 -3.5489 H 0 0 0 0 0 0 7.1768 -0.3995 3.0646 H 0 0 0 0 0 0 5.1675 -0.1854 1.1491 H 0 0 0 0 0 0 5.7940 0.3746 -0.3749 H 0 0 0 0 0 0 2.9531 0.8391 0.0930 H 0 0 0 0 0 0 3.9077 1.4878 -1.2252 H 0 0 0 0 0 0 1.8240 2.8364 -0.8435 H 0 0 0 0 0 0 3.2643 3.7954 -0.6713 H 0 0 0 0 0 0 4.0450 4.3493 1.8125 H 0 0 0 0 0 0 3.0643 3.6735 3.0919 H 0 0 0 0 0 0 3.7190 1.3831 2.5285 H 0 0 0 0 0 0 5.1586 2.3586 2.7377 H 0 0 0 0 0 0 1.4042 5.4411 2.4337 H 0 0 0 0 0 0 -0.9264 5.7687 3.1793 H 0 0 0 0 0 0 -2.6421 4.0334 2.7062 H 0 0 0 0 0 0 -2.0399 1.9821 1.5239 H 0 0 0 0 0 0 -1.2813 0.7507 -0.3221 H 0 0 0 0 0 0 -0.0256 -0.4741 -0.2012 H 0 0 0 0 0 0 -0.9495 -0.0501 1.2333 H 0 0 0 0 0 0 4.7156 1.8344 0.7128 N 0 3 0 0 0 0 5.2323 2.6300 0.3675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04302781 > 48.6405 > 0.000100065 > 1 > ZINC04302781-3618 $$$$ ZINC04302785 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.0600 2.0786 0.0670 C 0 0 0 0 0 0 0.5283 0.7665 0.5889 C 0 0 0 0 0 0 -0.5370 -0.1544 0.7788 O 0 0 0 0 0 0 -0.2349 -1.4397 1.1916 C 0 0 0 0 0 0 1.0780 -1.8520 1.5372 C 0 0 0 0 0 0 1.3268 -3.1603 1.9915 C 0 0 0 0 0 0 0.2684 -4.0762 2.1120 C 0 0 0 0 0 0 -1.0378 -3.6831 1.7720 C 0 0 0 0 0 0 -1.2987 -2.3767 1.3042 C 0 0 0 0 0 0 -2.5723 -2.0440 0.9823 N 0 0 0 0 0 0 -3.6729 -2.2265 1.9225 C 0 0 0 0 0 0 -4.3825 -0.8882 2.1890 C 0 0 0 0 0 0 -3.6346 -0.0465 -0.0098 C 0 0 0 0 0 0 -2.9234 -1.3842 -0.2726 C 0 0 0 0 0 0 -5.6087 0.9832 1.0850 C 0 0 0 0 0 0 -6.9581 0.6541 1.6737 C 0 0 0 0 0 0 -7.6257 1.2556 2.7077 C 0 0 0 0 0 0 -8.7951 0.5527 2.8833 N 0 0 0 0 0 0 -9.5125 0.7519 3.5741 H 0 0 0 0 0 0 -8.9142 -0.4726 2.0196 N 0 0 0 0 0 0 -7.8344 -0.3978 1.2683 C 0 0 0 0 0 0 -7.5880 -1.3809 0.2181 C 0 0 0 0 0 0 -7.3852 -0.9654 -1.1139 C 0 0 0 0 0 0 -7.0446 -1.9034 -2.1083 C 0 0 0 0 0 0 -6.8986 -3.2734 -1.7784 C 0 0 0 0 0 0 -7.1128 -3.6802 -0.4469 C 0 0 0 0 0 0 -7.4629 -2.7449 0.5452 C 0 0 0 0 0 0 -6.5495 -4.2531 -2.6788 O 0 0 0 0 0 0 -6.5477 -3.9269 -4.0617 C 0 0 0 0 0 0 -0.5739 1.9277 -0.8822 H 0 0 0 0 0 0 -0.7702 2.5007 0.7777 H 0 0 0 0 0 0 0.7266 2.8165 -0.0949 H 0 0 0 0 0 0 1.0490 0.9481 1.5305 H 0 0 0 0 0 0 1.2485 0.3766 -0.1325 H 0 0 0 0 0 0 1.9208 -1.1815 1.4718 H 0 0 0 0 0 0 2.3325 -3.4607 2.2512 H 0 0 0 0 0 0 0.4594 -5.0817 2.4598 H 0 0 0 0 0 0 -1.8372 -4.4045 1.8559 H 0 0 0 0 0 0 -4.3713 -2.9595 1.5140 H 0 0 0 0 0 0 -3.3093 -2.6396 2.8658 H 0 0 0 0 0 0 -3.7182 -0.2228 2.7435 H 0 0 0 0 0 0 -5.2513 -1.0680 2.8241 H 0 0 0 0 0 0 -2.9379 0.6742 0.4212 H 0 0 0 0 0 0 -3.9735 0.3699 -0.9596 H 0 0 0 0 0 0 -2.0390 -1.2301 -0.8940 H 0 0 0 0 0 0 -3.5717 -2.0518 -0.8434 H 0 0 0 0 0 0 -5.0655 1.7006 1.7027 H 0 0 0 0 0 0 -5.7449 1.4665 0.1162 H 0 0 0 0 0 0 -7.3751 2.1041 3.3308 H 0 0 0 0 0 0 -7.5067 0.0749 -1.3813 H 0 0 0 0 0 0 -6.9068 -1.5529 -3.1206 H 0 0 0 0 0 0 -7.0199 -4.7267 -0.1910 H 0 0 0 0 0 0 -7.6356 -3.0755 1.5604 H 0 0 0 0 0 0 -5.7654 -3.2054 -4.3002 H 0 0 0 0 0 0 -6.3518 -4.8278 -4.6432 H 0 0 0 0 0 0 -7.5135 -3.5328 -4.3815 H 0 0 0 0 0 0 -4.7830 -0.2404 0.9109 N 0 3 0 0 0 0 -5.3687 -0.9208 0.4439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 57 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 57 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 57 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04302785 > 46.8168 > 9.11099e-05 > 1 > ZINC04302785-3619 $$$$ ZINC04302785 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.0815 2.1216 -0.0645 C 0 0 0 0 0 0 0.6043 0.9367 0.6180 C 0 0 0 0 0 0 -0.3771 -0.0582 0.8750 O 0 0 0 0 0 0 0.0240 -1.2512 1.4488 C 0 0 0 0 0 0 1.3556 -1.4954 1.8734 C 0 0 0 0 0 0 1.7044 -2.7110 2.4903 C 0 0 0 0 0 0 0.7287 -3.7002 2.6969 C 0 0 0 0 0 0 -0.5946 -3.4740 2.2800 C 0 0 0 0 0 0 -0.9550 -2.2632 1.6493 C 0 0 0 0 0 0 -2.2418 -2.0923 1.2593 N 0 0 0 0 0 0 -3.3497 -2.2493 2.1954 C 0 0 0 0 0 0 -4.1755 -0.9546 2.2801 C 0 0 0 0 0 0 -3.4359 -0.3256 0.0090 C 0 0 0 0 0 0 -2.6069 -1.6182 -0.0730 C 0 0 0 0 0 0 -5.4892 0.6838 0.9457 C 0 0 0 0 0 0 -6.8165 0.3371 1.5629 C 0 0 0 0 0 0 -7.3959 0.8820 2.7482 C 0 0 0 0 0 0 -8.5551 0.3237 3.0460 N 0 0 0 0 0 0 -9.6185 -1.1211 2.0138 H 0 0 0 0 0 0 -8.7716 -0.5631 2.0571 N 0 0 0 0 0 0 -7.7447 -0.5787 1.1449 C 0 0 0 0 0 0 -7.7417 -1.4798 0.0039 C 0 0 0 0 0 0 -7.6130 -0.9747 -1.3061 C 0 0 0 0 0 0 -7.5621 -1.8488 -2.4097 C 0 0 0 0 0 0 -7.6347 -3.2497 -2.2151 C 0 0 0 0 0 0 -7.7649 -3.7477 -0.9043 C 0 0 0 0 0 0 -7.8237 -2.8732 0.1971 C 0 0 0 0 0 0 -7.5818 -4.1777 -3.2292 O 0 0 0 0 0 0 -7.6162 -3.7133 -4.5717 C 0 0 0 0 0 0 -0.5387 1.8206 -1.0069 H 0 0 0 0 0 0 -0.8571 2.5466 0.5723 H 0 0 0 0 0 0 0.6389 2.9109 -0.2823 H 0 0 0 0 0 0 1.0657 1.2685 1.5496 H 0 0 0 0 0 0 1.3876 0.5438 -0.0326 H 0 0 0 0 0 0 2.1370 -0.7622 1.7466 H 0 0 0 0 0 0 2.7233 -2.8829 2.8090 H 0 0 0 0 0 0 0.9967 -4.6342 3.1704 H 0 0 0 0 0 0 -1.3287 -4.2511 2.4336 H 0 0 0 0 0 0 -3.9727 -3.0852 1.8722 H 0 0 0 0 0 0 -2.9793 -2.5084 3.1897 H 0 0 0 0 0 0 -3.5838 -0.1739 2.7621 H 0 0 0 0 0 0 -5.0435 -1.1294 2.9176 H 0 0 0 0 0 0 -2.8133 0.4988 0.3601 H 0 0 0 0 0 0 -3.7793 -0.0567 -0.9912 H 0 0 0 0 0 0 -1.7185 -1.4616 -0.6883 H 0 0 0 0 0 0 -3.1765 -2.4027 -0.5743 H 0 0 0 0 0 0 -5.0020 1.5015 1.4804 H 0 0 0 0 0 0 -5.6408 1.0448 -0.0727 H 0 0 0 0 0 0 -7.0056 1.6443 3.4086 H 0 0 0 0 0 0 -7.5737 0.0921 -1.4750 H 0 0 0 0 0 0 -7.4743 -1.4234 -3.3985 H 0 0 0 0 0 0 -7.8291 -4.8159 -0.7488 H 0 0 0 0 0 0 -7.9272 -3.2829 1.1923 H 0 0 0 0 0 0 -6.7280 -3.1289 -4.8147 H 0 0 0 0 0 0 -7.6415 -4.5684 -5.2473 H 0 0 0 0 0 0 -8.5077 -3.1149 -4.7656 H 0 0 0 0 0 0 -4.5919 -0.4979 0.9256 N 0 3 0 0 0 0 -5.1249 -1.2615 0.5357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 57 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 57 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 21 2 0 0 0 17 49 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04302785 > 45.97 > 7.87239e-05 > 1 > ZINC04302785-3620 $$$$ ZINC04303421 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.8670 0.9828 -1.1236 C 0 0 0 0 0 0 -0.6837 0.8465 -0.1620 C 0 0 0 0 0 0 -1.1048 1.1922 1.1483 O 0 0 0 0 0 0 -0.2215 1.1463 2.1508 C 0 0 0 0 0 0 0.9653 0.8429 2.0534 O 0 0 0 0 0 0 -0.8401 1.5488 3.4962 C 0 0 0 0 0 0 -1.2398 3.0368 3.4959 C 0 0 0 0 0 0 -1.8124 3.4702 4.8563 C 0 0 0 0 0 0 -0.5001 1.7333 6.0114 C 0 0 0 0 0 0 0.1106 1.2717 4.6796 C 0 0 0 0 0 0 -1.3075 3.6887 7.2864 C 0 0 0 0 0 0 -1.2739 5.2099 7.3250 C 0 0 0 0 0 0 -2.4942 5.9096 7.1882 C 0 0 0 0 0 0 -2.5155 7.3148 7.1761 C 0 0 0 0 0 0 -1.3145 8.0288 7.3011 C 0 0 0 0 0 0 -0.0807 7.3674 7.4583 C 0 0 0 0 0 0 -0.0615 5.9418 7.4743 C 0 0 0 0 0 0 1.1949 5.3134 7.6495 C 0 0 0 0 0 0 2.3464 6.1069 7.7713 C 0 0 0 0 0 0 2.2193 7.5046 7.7299 C 0 0 0 0 0 0 1.0348 8.1184 7.5730 N 0 0 0 0 0 0 -1.3205 9.3920 7.2761 O 0 0 0 0 0 0 -2.2464 2.0047 -1.1404 H 0 0 0 0 0 0 -1.5706 0.7218 -2.1399 H 0 0 0 0 0 0 -2.6859 0.3227 -0.8369 H 0 0 0 0 0 0 -0.3063 -0.1773 -0.1730 H 0 0 0 0 0 0 0.1323 1.4997 -0.4753 H 0 0 0 0 0 0 -1.7383 0.9419 3.6197 H 0 0 0 0 0 0 -0.3765 3.6549 3.2402 H 0 0 0 0 0 0 -1.9810 3.2239 2.7158 H 0 0 0 0 0 0 -2.7626 2.9646 5.0393 H 0 0 0 0 0 0 -2.0313 4.5381 4.8126 H 0 0 0 0 0 0 -1.3848 1.1368 6.2440 H 0 0 0 0 0 0 0.2190 1.5522 6.8126 H 0 0 0 0 0 0 0.3358 0.2041 4.7287 H 0 0 0 0 0 0 1.0689 1.7709 4.5199 H 0 0 0 0 0 0 -2.3142 3.3260 7.5043 H 0 0 0 0 0 0 -0.6809 3.3016 8.0915 H 0 0 0 0 0 0 -3.4382 5.3882 7.0941 H 0 0 0 0 0 0 -3.4476 7.8543 7.0713 H 0 0 0 0 0 0 1.3136 4.2438 7.7077 H 0 0 0 0 0 0 3.3254 5.6667 7.9132 H 0 0 0 0 0 0 3.0865 8.1430 7.8269 H 0 0 0 0 0 0 -0.4178 9.6769 7.3982 H 0 0 0 0 0 0 -0.8612 3.1751 5.9648 N 0 3 0 0 0 0 -0.0145 3.6833 5.7488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 45 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 45 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04303421 > 10.8784 > 0.000109179 > 1 > ZINC04303421-3621 $$$$ ZINC04303749 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.3698 8.7459 2.7384 C 0 0 0 0 0 0 0.5147 7.6704 2.4643 O 0 0 0 0 0 0 0.0111 6.4721 2.1987 C 0 0 0 0 0 0 -1.1797 6.1968 2.1020 O 0 0 0 0 0 0 1.0525 5.5917 2.0030 N 0 0 0 0 0 0 0.8701 4.1473 1.8773 C 0 0 0 0 0 0 1.0730 3.6106 0.4338 C 0 0 1 0 0 0 2.0074 4.0450 0.0726 H 0 0 0 0 0 0 1.3017 2.1031 0.3784 C 0 0 0 0 0 0 0.6541 1.2119 1.2822 C 0 0 0 0 0 0 0.8615 -0.1840 1.1993 C 0 0 0 0 0 0 1.7231 -0.6615 0.2013 C 0 0 0 0 0 0 2.3548 0.1930 -0.6749 C 0 0 0 0 0 0 2.1689 1.5821 -0.6159 C 0 0 0 0 0 0 3.1237 -0.5206 -1.5333 O 0 0 0 0 0 0 2.9708 -1.8677 -1.1581 C 0 0 0 0 0 0 2.0755 -1.9405 -0.0774 O 0 0 0 0 0 0 0.1253 5.2863 -1.1906 C 0 0 0 0 0 0 -0.7903 5.3629 -2.4219 C 0 0 0 0 0 0 -2.1668 4.9899 -2.0921 N 0 0 0 0 0 0 -2.3306 3.7253 -1.3719 C 0 0 0 0 0 0 -1.3928 3.6338 -0.1554 C 0 0 0 0 0 0 -3.2330 5.7221 -2.5004 C 0 0 0 0 0 0 -4.4065 5.0855 -2.9674 C 0 0 0 0 0 0 -5.5153 5.8438 -3.3905 C 0 0 0 0 0 0 -5.4664 7.2491 -3.3490 C 0 0 0 0 0 0 -4.3061 7.8941 -2.8834 C 0 0 0 0 0 0 -3.1966 7.1355 -2.4622 C 0 0 0 0 0 0 0.1985 9.6533 2.9427 H 0 0 0 0 0 0 -1.0256 8.9384 1.8882 H 0 0 0 0 0 0 -0.9879 8.5282 3.6106 H 0 0 0 0 0 0 1.9711 5.9754 2.1830 H 0 0 0 0 0 0 -0.0867 3.8366 2.3010 H 0 0 0 0 0 0 1.6279 3.7008 2.5238 H 0 0 0 0 0 0 -0.0092 1.5747 2.0543 H 0 0 0 0 0 0 0.3783 -0.8697 1.8813 H 0 0 0 0 0 0 2.6922 2.2150 -1.3186 H 0 0 0 0 0 0 2.5812 -2.4449 -1.9981 H 0 0 0 0 0 0 3.9369 -2.2790 -0.8607 H 0 0 0 0 0 0 -0.1531 6.0752 -0.4949 H 0 0 0 0 0 0 1.1550 5.4786 -1.4953 H 0 0 0 0 0 0 -0.4329 4.6847 -3.1988 H 0 0 0 0 0 0 -0.7357 6.3590 -2.8635 H 0 0 0 0 0 0 -2.1459 2.9006 -2.0627 H 0 0 0 0 0 0 -3.3597 3.6108 -1.0251 H 0 0 0 0 0 0 -1.4631 2.6325 0.2685 H 0 0 0 0 0 0 -1.7414 4.3209 0.6125 H 0 0 0 0 0 0 -4.4693 4.0093 -3.0261 H 0 0 0 0 0 0 -6.4046 5.3468 -3.7512 H 0 0 0 0 0 0 -6.3181 7.8311 -3.6734 H 0 0 0 0 0 0 -4.2701 8.9734 -2.8462 H 0 0 0 0 0 0 -2.3301 7.6611 -2.0918 H 0 0 0 0 0 0 0.0046 3.9537 -0.5487 N 0 3 0 0 0 0 0.1793 3.3152 -1.3100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 53 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04303749 > 7_R_53_6_9_8 > 30.9398 > 7.04094e-05 > 1 > 7_R_53_6_9_8 > 7_R_53_6_9_8 > ZINC04303749-3622 $$$$ ZINC04304276 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.0241 -0.6216 1.0631 C 0 0 0 0 0 0 0.8463 0.4378 0.6869 O 0 0 0 0 0 0 0.2949 1.5679 0.1106 C 0 0 0 0 0 0 -1.0853 1.6806 -0.1985 C 0 0 0 0 0 0 -1.5930 2.8346 -0.8233 C 0 0 0 0 0 0 -0.7302 3.8929 -1.1531 C 0 0 0 0 0 0 0.6395 3.7975 -0.8516 C 0 0 0 0 0 0 1.1597 2.6497 -0.2144 C 0 0 0 0 0 0 2.4860 2.6057 0.0623 N 0 0 0 0 0 0 3.0062 2.2264 1.3733 C 0 0 0 0 0 0 3.9495 1.0168 1.2650 C 0 0 0 0 0 0 4.4319 1.6144 -1.0819 C 0 0 0 0 0 0 3.4904 2.8266 -0.9723 C 0 0 0 0 0 0 6.0069 0.1666 0.1602 C 0 0 0 0 0 0 6.8824 0.1388 1.3989 C 0 0 0 0 0 0 7.2461 -0.9816 2.0529 C 0 0 0 0 0 0 8.0706 -0.8871 3.2616 C 0 0 0 0 0 0 8.3904 -1.8954 3.8829 O 0 0 0 0 0 0 8.4675 0.4700 3.6796 C 0 0 0 0 0 0 8.0313 1.5219 2.9471 C 0 0 0 0 0 0 7.2348 1.3989 1.8300 O 0 0 0 0 0 0 9.2635 0.5539 4.7992 O 0 0 0 0 0 0 9.6973 1.8403 5.2164 C 0 0 0 0 0 0 10.5736 1.7152 6.4419 C 0 0 0 0 0 0 11.8431 2.1439 6.5212 C 0 0 0 0 0 0 -0.7707 -0.2893 1.7860 H 0 0 0 0 0 0 -0.5265 -1.0532 0.1962 H 0 0 0 0 0 0 0.5559 -1.4154 1.5336 H 0 0 0 0 0 0 -1.7851 0.8902 0.0254 H 0 0 0 0 0 0 -2.6472 2.9060 -1.0527 H 0 0 0 0 0 0 -1.1204 4.7798 -1.6324 H 0 0 0 0 0 0 1.2853 4.6270 -1.0989 H 0 0 0 0 0 0 3.5349 3.0823 1.7960 H 0 0 0 0 0 0 2.1924 2.0119 2.0691 H 0 0 0 0 0 0 3.3805 0.1249 0.9973 H 0 0 0 0 0 0 4.3908 0.8227 2.2435 H 0 0 0 0 0 0 3.8818 0.7603 -1.4824 H 0 0 0 0 0 0 5.2278 1.8398 -1.7936 H 0 0 0 0 0 0 3.0133 3.0035 -1.9387 H 0 0 0 0 0 0 4.0505 3.7329 -0.7356 H 0 0 0 0 0 0 5.5135 -0.7963 0.0122 H 0 0 0 0 0 0 6.6650 0.3220 -0.6966 H 0 0 0 0 0 0 6.9542 -1.9673 1.7205 H 0 0 0 0 0 0 8.2594 2.5570 3.1554 H 0 0 0 0 0 0 10.2575 2.3339 4.4202 H 0 0 0 0 0 0 8.8418 2.4669 5.4731 H 0 0 0 0 0 0 10.1218 1.2402 7.3015 H 0 0 0 0 0 0 12.3348 2.6211 5.6858 H 0 0 0 0 0 0 12.4137 2.0201 7.4308 H 0 0 0 0 0 0 5.0044 1.2578 0.2430 N 0 3 0 0 0 0 5.5035 2.0785 0.5564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 50 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 50 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04304276 > 44.677 > 5.68707e-05 > 1 > ZINC04304276-3623 $$$$ ZINC04304498 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.4900 1.2318 2.4372 C 0 0 0 0 0 0 -0.0107 1.4661 2.4496 C 0 0 0 0 0 0 -0.6594 1.6742 3.6860 C 0 0 0 0 0 0 -2.0484 1.8930 3.7350 C 0 0 0 0 0 0 -2.7990 1.9050 2.5461 C 0 0 0 0 0 0 -2.1598 1.6984 1.3094 C 0 0 0 0 0 0 -0.7650 1.4778 1.2485 C 0 0 0 0 0 0 -0.0901 1.2570 -0.0984 C 0 0 0 0 0 0 -1.0088 1.2977 -1.1853 O 0 0 0 0 0 0 -0.5231 1.1016 -2.4572 C 0 0 0 0 0 0 0.7765 0.9003 -2.7786 C 0 0 0 0 0 0 1.2249 0.7094 -4.0670 O 0 0 0 0 0 0 0.3074 0.6833 -5.0945 C 0 0 0 0 0 0 -1.0106 0.8825 -4.8979 C 0 0 0 0 0 0 -1.5200 1.1151 -3.5429 C 0 0 0 0 0 0 -2.7137 1.3200 -3.3473 O 0 0 0 0 0 0 0.9521 0.4664 -6.4506 C 0 0 0 0 0 0 2.0197 2.7028 -6.6498 C 0 0 0 0 0 0 3.3695 3.4373 -6.6258 C 0 0 0 0 0 0 4.2874 2.9146 -7.6391 N 0 0 0 0 0 0 4.4558 1.4610 -7.6452 C 0 0 0 0 0 0 3.1014 0.7305 -7.6467 C 0 0 0 0 0 0 5.0582 3.7303 -8.4021 C 0 0 0 0 0 0 6.4097 3.4067 -8.6675 C 0 0 0 0 0 0 7.2091 4.2527 -9.4606 C 0 0 0 0 0 0 6.6672 5.4326 -10.0016 C 0 0 0 0 0 0 5.3242 5.7646 -9.7472 C 0 0 0 0 0 0 4.5254 4.9195 -8.9526 C 0 0 0 0 0 0 1.9945 2.0019 1.8536 H 0 0 0 0 0 0 1.9032 1.2580 3.4461 H 0 0 0 0 0 0 1.7228 0.2562 2.0104 H 0 0 0 0 0 0 -0.0967 1.6672 4.6087 H 0 0 0 0 0 0 -2.5384 2.0511 4.6852 H 0 0 0 0 0 0 -3.8660 2.0721 2.5819 H 0 0 0 0 0 0 -2.7549 1.7107 0.4074 H 0 0 0 0 0 0 0.4083 0.2867 -0.0743 H 0 0 0 0 0 0 0.6682 2.0306 -0.2280 H 0 0 0 0 0 0 1.5901 0.8671 -2.0688 H 0 0 0 0 0 0 -1.7253 0.8768 -5.7082 H 0 0 0 0 0 0 1.1465 -0.6033 -6.5473 H 0 0 0 0 0 0 0.2656 0.7391 -7.2548 H 0 0 0 0 0 0 1.4839 2.9491 -7.5687 H 0 0 0 0 0 0 1.4056 3.0618 -5.8225 H 0 0 0 0 0 0 3.8417 3.3202 -5.6486 H 0 0 0 0 0 0 3.2073 4.5101 -6.7389 H 0 0 0 0 0 0 5.0489 1.1715 -6.7757 H 0 0 0 0 0 0 5.0222 1.1447 -8.5237 H 0 0 0 0 0 0 3.2716 -0.3418 -7.5354 H 0 0 0 0 0 0 2.6106 0.8727 -8.6117 H 0 0 0 0 0 0 6.8621 2.5179 -8.2544 H 0 0 0 0 0 0 8.2421 3.9988 -9.6515 H 0 0 0 0 0 0 7.2811 6.0822 -10.6105 H 0 0 0 0 0 0 4.9061 6.6689 -10.1661 H 0 0 0 0 0 0 3.4946 5.1961 -8.7938 H 0 0 0 0 0 0 2.2189 1.2319 -6.5633 N 0 3 0 0 0 0 2.7220 1.0729 -5.7012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 55 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04304498 > 50.2578 > 7.93674e-05 > 1 > ZINC04304498-3624 $$$$ ZINC04304499 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.5478 1.5137 2.3638 C 0 0 0 0 0 0 0.0326 1.6156 2.3940 C 0 0 0 0 0 0 -0.6137 1.8221 3.6319 C 0 0 0 0 0 0 -2.0157 1.9203 3.6970 C 0 0 0 0 0 0 -2.7818 1.8123 2.5230 C 0 0 0 0 0 0 -2.1450 1.6065 1.2849 C 0 0 0 0 0 0 -0.7373 1.5066 1.2078 C 0 0 0 0 0 0 -0.0653 1.2844 -0.1404 C 0 0 0 0 0 0 -0.9994 1.2007 -1.2116 O 0 0 0 0 0 0 -0.5165 0.9935 -2.4828 C 0 0 0 0 0 0 0.7906 0.8830 -2.8174 C 0 0 0 0 0 0 1.2358 0.6775 -4.1047 O 0 0 0 0 0 0 0.3100 0.5433 -5.1162 C 0 0 0 0 0 0 -1.0169 0.6463 -4.9060 C 0 0 0 0 0 0 -1.5255 0.8865 -3.5520 C 0 0 0 0 0 0 -2.7294 1.0002 -3.3444 O 0 0 0 0 0 0 0.9519 0.3295 -6.4744 C 0 0 0 0 0 0 1.8810 2.6185 -6.7487 C 0 0 0 0 0 0 3.1825 3.4352 -6.7368 C 0 0 0 0 0 0 4.1609 2.9382 -7.7071 N 0 0 0 0 0 0 4.3860 1.4912 -7.7083 C 0 0 0 0 0 0 3.0694 0.6953 -7.7033 C 0 0 0 0 0 0 5.0238 3.7805 -8.3376 C 0 0 0 0 0 0 5.3909 3.5273 -9.6800 C 0 0 0 0 0 0 6.2794 4.3834 -10.3594 C 0 0 0 0 0 0 6.8163 5.5065 -9.7044 C 0 0 0 0 0 0 6.4625 5.7708 -8.3686 C 0 0 0 0 0 0 5.5747 4.9177 -7.6862 C 0 0 0 0 0 0 5.2737 5.1908 -6.3925 F 0 0 0 0 0 0 1.9736 2.2996 1.7400 H 0 0 0 0 0 0 1.9718 1.6190 3.3631 H 0 0 0 0 0 0 1.8600 0.5452 1.9732 H 0 0 0 0 0 0 -0.0390 1.9065 4.5433 H 0 0 0 0 0 0 -2.5038 2.0779 4.6483 H 0 0 0 0 0 0 -3.8588 1.8868 2.5712 H 0 0 0 0 0 0 -2.7520 1.5257 0.3943 H 0 0 0 0 0 0 0.5133 0.3611 -0.0839 H 0 0 0 0 0 0 0.6232 2.1122 -0.3163 H 0 0 0 0 0 0 1.6137 0.9422 -2.1203 H 0 0 0 0 0 0 -1.7393 0.5565 -5.7044 H 0 0 0 0 0 0 1.2099 -0.7287 -6.5452 H 0 0 0 0 0 0 0.2412 0.5389 -7.2764 H 0 0 0 0 0 0 1.3378 2.8067 -7.6768 H 0 0 0 0 0 0 1.2400 2.9629 -5.9356 H 0 0 0 0 0 0 3.6314 3.4148 -5.7418 H 0 0 0 0 0 0 2.9450 4.4810 -6.9450 H 0 0 0 0 0 0 4.9758 1.2418 -6.8241 H 0 0 0 0 0 0 4.9938 1.1816 -8.5599 H 0 0 0 0 0 0 3.2930 -0.3656 -7.5777 H 0 0 0 0 0 0 2.5707 0.8003 -8.6689 H 0 0 0 0 0 0 4.9821 2.6841 -10.2155 H 0 0 0 0 0 0 6.5475 4.1814 -11.3872 H 0 0 0 0 0 0 7.4988 6.1647 -10.2244 H 0 0 0 0 0 0 6.8759 6.6290 -7.8593 H 0 0 0 0 0 0 2.1686 1.1669 -6.6228 N 0 3 0 0 0 0 2.6886 1.0647 -5.7618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 55 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04304499 > 60.8125 > 7.52709e-05 > 1 > ZINC04304499-3625 $$$$ ZINC04305641 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.5185 12.7882 -3.0790 C 0 0 0 0 0 0 3.4219 13.3687 -5.1954 C 0 0 0 0 0 0 2.6674 11.3865 -3.9447 C 0 0 0 0 0 0 2.0130 10.9236 -2.6220 C 0 0 0 0 0 0 1.4895 9.5701 -2.7275 N 0 0 0 0 0 0 2.2393 8.4677 -2.8268 C 0 0 0 0 0 0 3.4687 8.4842 -2.9164 O 0 0 0 0 0 0 1.4307 7.1505 -2.8184 C 0 0 0 0 0 0 0.2014 7.1811 -2.8950 O 0 0 0 0 0 0 2.1662 6.0455 -2.6913 N 0 0 0 0 0 0 1.6217 4.7145 -2.4441 C 0 0 0 0 0 0 1.0965 4.5846 -0.9961 C 0 0 1 0 0 0 0.2601 5.2805 -0.9230 H 0 0 0 0 0 0 0.5346 3.2237 -0.6991 C 0 0 0 0 0 0 0.9688 2.2838 0.2048 C 0 0 0 0 0 0 0.1734 1.1010 0.2195 C 0 0 0 0 0 0 -0.8664 1.1517 -0.6700 C 0 0 0 0 0 0 -0.8918 2.6613 -1.5370 S 0 0 0 0 0 0 2.0811 5.0305 -0.0007 N 0 0 0 0 0 0 3.4894 4.6198 -0.0786 C 0 0 0 0 0 0 4.1067 4.9015 1.3061 C 0 0 0 0 0 0 2.9155 5.4009 2.0656 C 0 0 0 0 0 0 1.7904 5.4344 1.2492 C 0 0 0 0 0 0 0.5431 5.8348 1.7660 C 0 0 0 0 0 0 0.4660 6.2130 3.1250 C 0 0 0 0 0 0 1.6175 6.1847 3.9470 C 0 0 0 0 0 0 2.8609 5.7723 3.4203 C 0 0 0 0 0 0 5.2856 12.1612 -3.5380 H 0 0 0 0 0 0 4.9103 13.8052 -3.0213 H 0 0 0 0 0 0 4.3769 12.4448 -2.0540 H 0 0 0 0 0 0 2.4706 13.4221 -5.7280 H 0 0 0 0 0 0 3.8025 14.3881 -5.1116 H 0 0 0 0 0 0 4.1206 12.7983 -5.8106 H 0 0 0 0 0 0 3.4402 10.6889 -4.2734 H 0 0 0 0 0 0 1.8993 11.3693 -4.7205 H 0 0 0 0 0 0 1.1914 11.5857 -2.3455 H 0 0 0 0 0 0 2.7233 10.9411 -1.7938 H 0 0 0 0 0 0 0.4946 9.3825 -2.6448 H 0 0 0 0 0 0 3.1598 6.1877 -2.5879 H 0 0 0 0 0 0 2.3988 3.9737 -2.6333 H 0 0 0 0 0 0 0.8216 4.5090 -3.1576 H 0 0 0 0 0 0 1.8194 2.4078 0.8587 H 0 0 0 0 0 0 0.3873 0.2702 0.8771 H 0 0 0 0 0 0 -1.6221 0.4031 -0.8634 H 0 0 0 0 0 0 3.5616 3.5599 -0.3260 H 0 0 0 0 0 0 4.0159 5.1789 -0.8516 H 0 0 0 0 0 0 4.5128 4.0000 1.7659 H 0 0 0 0 0 0 4.8817 5.6668 1.2620 H 0 0 0 0 0 0 -0.3423 5.8483 1.1489 H 0 0 0 0 0 0 -0.4828 6.5181 3.5414 H 0 0 0 0 0 0 1.5425 6.4695 4.9869 H 0 0 0 0 0 0 3.7418 5.7336 4.0443 H 0 0 0 0 0 0 3.2539 12.7499 -3.8575 N 0 3 0 0 0 0 2.5836 13.3255 -3.3650 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 53 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04305641 > 12_S_19_14_11_13 > 15.1754 > 6.04339e-05 > 1 > 12_S_19_14_11_13 > 12_S_19_14_11_13 > ZINC04305641-3626 $$$$ ZINC04310116 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3256 3.1621 -1.7630 C 0 0 0 0 0 0 -0.6485 3.9654 -0.5177 C 0 0 0 0 0 0 -0.7638 3.5062 0.7574 C 0 0 0 0 0 0 -1.1568 4.4220 1.8102 C 0 0 0 0 0 0 -1.3880 5.7183 1.5279 C 0 0 0 0 0 0 -1.7633 6.6926 2.5429 C 0 0 0 0 0 0 -2.0017 7.9819 2.2340 C 0 0 0 0 0 0 -1.8999 8.4454 0.8376 C 0 0 0 0 0 0 -2.2196 9.5892 0.5112 O 0 0 0 0 0 0 -1.4674 7.4655 -0.1970 C 0 0 0 0 0 0 -1.2417 6.1767 0.1498 C 0 0 0 0 0 0 -0.8716 5.2885 -0.8335 O 0 0 0 0 0 0 -1.3017 8.0062 -1.6200 C 0 0 0 0 0 0 -2.2399 9.5438 -3.3126 C 0 0 0 0 0 0 -3.6695 7.7870 -2.3455 C 0 0 0 0 0 0 -1.2764 3.9546 3.0605 O 0 0 0 0 0 0 -0.5717 2.1986 1.1434 O 0 0 0 0 0 0 0.4427 1.4541 0.5982 C 0 0 0 0 0 0 1.7899 1.8146 0.8050 C 0 0 0 0 0 0 2.8260 1.0358 0.2532 C 0 0 0 0 0 0 2.5246 -0.1225 -0.5058 C 0 0 0 0 0 0 1.1751 -0.4824 -0.6913 C 0 0 0 0 0 0 0.1389 0.2932 -0.1378 C 0 0 0 0 0 0 3.4701 -0.9389 -1.0846 O 0 0 0 0 0 0 4.8412 -0.6483 -0.8551 C 0 0 0 0 0 0 -0.9484 2.2691 -1.8161 H 0 0 0 0 0 0 -0.5096 3.7470 -2.6639 H 0 0 0 0 0 0 0.7222 2.8611 -1.7703 H 0 0 0 0 0 0 -1.8473 6.3824 3.5759 H 0 0 0 0 0 0 -2.2755 8.6970 2.9971 H 0 0 0 0 0 0 -0.4680 8.7105 -1.5923 H 0 0 0 0 0 0 -1.0088 7.2163 -2.3131 H 0 0 0 0 0 0 -1.9159 8.9410 -4.1627 H 0 0 0 0 0 0 -3.1287 10.1018 -3.6120 H 0 0 0 0 0 0 -1.4579 10.2738 -3.0964 H 0 0 0 0 0 0 -3.9312 7.2481 -1.4338 H 0 0 0 0 0 0 -4.5549 8.3455 -2.6538 H 0 0 0 0 0 0 -3.4488 7.0504 -3.1201 H 0 0 0 0 0 0 -1.0753 3.0282 3.0296 H 0 0 0 0 0 0 2.0323 2.6907 1.3881 H 0 0 0 0 0 0 3.8447 1.3454 0.4288 H 0 0 0 0 0 0 0.9362 -1.3692 -1.2605 H 0 0 0 0 0 0 -0.8897 -0.0023 -0.2827 H 0 0 0 0 0 0 5.1165 0.3246 -1.2642 H 0 0 0 0 0 0 5.0826 -0.6757 0.2084 H 0 0 0 0 0 0 5.4559 -1.3995 -1.3511 H 0 0 0 0 0 0 -2.5191 8.6988 -2.1276 N 0 3 0 0 0 0 -2.7785 9.3402 -1.3797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 47 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 47 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04310116 > 27.802 > 4.86236e-05 > 1 > ZINC04310116-3627 $$$$ ZINC04310251 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.1095 1.9309 -0.3302 C 0 0 0 0 0 0 -0.6842 1.7333 1.0773 C 0 0 0 0 0 0 -1.9310 1.4762 1.2464 N 0 0 0 0 0 0 -2.9222 1.3188 0.2078 C 0 0 0 0 0 0 -3.5551 2.6883 -0.1110 C 0 0 0 0 0 0 -4.7859 2.5559 -1.0236 C 0 0 0 0 0 0 -5.2236 0.2894 -0.1732 C 0 0 0 0 0 0 -4.0071 0.3788 0.7601 C 0 0 0 0 0 0 -7.0692 1.5742 -1.1928 C 0 0 0 0 0 0 -7.8222 2.8880 -1.1103 C 0 0 0 0 0 0 -8.5271 3.2248 0.0664 C 0 0 0 0 0 0 -9.2109 4.4527 0.1520 C 0 0 0 0 0 0 -9.1966 5.3455 -0.9361 C 0 0 0 0 0 0 -8.5028 5.0095 -2.1138 C 0 0 0 0 0 0 -7.8180 3.7826 -2.2033 C 0 0 0 0 0 0 0.2510 1.8666 2.2783 C 0 0 0 0 0 0 1.6193 1.8070 2.1765 C 0 0 0 0 0 0 2.5080 1.8532 3.2483 N 0 0 0 0 0 0 2.0046 1.8363 4.5657 C 0 0 0 0 0 0 2.7618 1.7920 5.5371 O 0 0 0 0 0 0 0.6096 1.8856 4.7161 N 0 0 0 0 0 0 -0.3173 1.9435 3.6509 C 0 0 0 0 0 0 -1.5145 2.0909 3.9252 O 0 0 0 0 0 0 0.0602 1.9273 6.0612 C 0 0 0 0 0 0 3.9566 1.9034 3.1290 C 0 0 0 0 0 0 2.2956 1.5783 1.0371 O 0 0 0 0 0 0 0.3789 1.0187 -0.6738 H 0 0 0 0 0 0 0.6128 2.7469 -0.3357 H 0 0 0 0 0 0 -0.8547 2.2162 -1.0675 H 0 0 0 0 0 0 -2.5084 0.8602 -0.6928 H 0 0 0 0 0 0 -3.8450 3.1837 0.8183 H 0 0 0 0 0 0 -2.8237 3.3486 -0.5788 H 0 0 0 0 0 0 -4.4850 2.1932 -2.0082 H 0 0 0 0 0 0 -5.2117 3.5491 -1.1720 H 0 0 0 0 0 0 -4.9381 -0.1808 -1.1162 H 0 0 0 0 0 0 -5.9746 -0.3559 0.2860 H 0 0 0 0 0 0 -3.5864 -0.6167 0.9148 H 0 0 0 0 0 0 -4.3277 0.7205 1.7470 H 0 0 0 0 0 0 -6.8808 1.3050 -2.2339 H 0 0 0 0 0 0 -7.7166 0.7955 -0.7847 H 0 0 0 0 0 0 -8.5628 2.5508 0.9109 H 0 0 0 0 0 0 -9.7553 4.7122 1.0500 H 0 0 0 0 0 0 -9.7267 6.2861 -0.8705 H 0 0 0 0 0 0 -8.5044 5.6952 -2.9503 H 0 0 0 0 0 0 -7.2982 3.5416 -3.1202 H 0 0 0 0 0 0 -0.7571 1.2057 6.1147 H 0 0 0 0 0 0 0.8074 1.6539 6.8061 H 0 0 0 0 0 0 -0.2957 2.9450 6.2279 H 0 0 0 0 0 0 4.3727 2.5067 3.9389 H 0 0 0 0 0 0 4.3191 0.8752 3.1749 H 0 0 0 0 0 0 4.2281 2.3959 2.1958 H 0 0 0 0 0 0 3.2021 1.4476 1.2733 H 0 0 0 0 0 0 -5.7962 1.6363 -0.4309 N 0 3 0 0 0 0 -6.0411 2.0270 0.4696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 53 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 53 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04310251 > 74.2608 > 6.46187e-05 > 1 > ZINC04310251-3628 $$$$ ZINC04311036 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -11.3087 5.9127 5.7636 C 0 0 0 0 0 0 -9.8318 6.1122 5.4194 C 0 0 0 0 0 0 -9.1125 4.9684 5.8575 O 0 0 0 0 0 0 -7.7484 4.9398 5.6707 C 0 0 0 0 0 0 -7.0642 3.8111 6.1582 C 0 0 0 0 0 0 -5.6695 3.6918 6.0160 C 0 0 0 0 0 0 -4.9224 4.7074 5.3726 C 0 0 0 0 0 0 -5.6106 5.8430 4.8809 C 0 0 0 0 0 0 -7.0061 5.9595 5.0285 C 0 0 0 0 0 0 -3.5030 4.5848 5.2210 N 0 0 0 0 0 0 -2.6178 5.5696 5.4522 C 0 0 0 0 0 0 -2.8580 6.7242 5.7858 O 0 0 0 0 0 0 -1.1885 5.1089 5.1984 C 0 0 0 0 0 0 -1.3651 3.6526 4.7456 C 0 0 1 0 0 0 -0.9093 2.9970 5.4896 H 0 0 0 0 0 0 -2.8791 3.4674 4.8169 C 0 0 0 0 0 0 -3.3938 2.4187 4.4383 O 0 0 0 0 0 0 -0.5998 1.8927 3.1369 C 0 0 0 0 0 0 0.2392 1.6649 1.8663 C 0 0 0 0 0 0 -0.4010 2.3364 0.6375 C 0 0 0 0 0 0 -0.6584 3.8275 0.9418 C 0 0 0 0 0 0 -1.4824 4.0061 2.2272 C 0 0 0 0 0 0 0.4467 2.1190 -0.6346 C 0 0 0 0 0 0 -0.1460 2.7897 -1.8599 C 0 0 0 0 0 0 -1.3009 2.2538 -2.4685 C 0 0 0 0 0 0 -1.8616 2.8816 -3.5975 C 0 0 0 0 0 0 -1.2693 4.0453 -4.1239 C 0 0 0 0 0 0 -0.1136 4.5798 -3.5231 C 0 0 0 0 0 0 0.4484 3.9535 -2.3938 C 0 0 0 0 0 0 -11.9040 6.7686 5.4454 H 0 0 0 0 0 0 -11.7079 5.0252 5.2723 H 0 0 0 0 0 0 -11.4457 5.7902 6.8383 H 0 0 0 0 0 0 -9.4584 7.0103 5.9140 H 0 0 0 0 0 0 -9.7212 6.2423 4.3418 H 0 0 0 0 0 0 -7.6229 3.0283 6.6509 H 0 0 0 0 0 0 -5.1908 2.8072 6.4106 H 0 0 0 0 0 0 -5.0820 6.6470 4.3890 H 0 0 0 0 0 0 -7.4860 6.8456 4.6418 H 0 0 0 0 0 0 -0.6193 5.1811 6.1265 H 0 0 0 0 0 0 -0.7161 5.7554 4.4587 H 0 0 0 0 0 0 -1.5578 1.3801 3.0329 H 0 0 0 0 0 0 -0.0916 1.4314 3.9854 H 0 0 0 0 0 0 0.3417 0.5925 1.6870 H 0 0 0 0 0 0 1.2531 2.0417 2.0130 H 0 0 0 0 0 0 -1.3692 1.8619 0.4617 H 0 0 0 0 0 0 0.2892 4.3636 1.0184 H 0 0 0 0 0 0 -1.1977 4.2920 0.1135 H 0 0 0 0 0 0 -2.4772 3.5825 2.0711 H 0 0 0 0 0 0 -1.6226 5.0722 2.4102 H 0 0 0 0 0 0 0.5436 1.0524 -0.8456 H 0 0 0 0 0 0 1.4631 2.4864 -0.4844 H 0 0 0 0 0 0 -1.7611 1.3568 -2.0797 H 0 0 0 0 0 0 -2.7431 2.4675 -4.0665 H 0 0 0 0 0 0 -1.6964 4.5227 -4.9947 H 0 0 0 0 0 0 0.3448 5.4674 -3.9358 H 0 0 0 0 0 0 1.3396 4.3719 -1.9488 H 0 0 0 0 0 0 -0.8050 3.3489 3.3855 N 0 3 0 0 0 0 0.1307 3.7286 3.3991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 57 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04311036 > 14_S_57_16_13_15 > 50.0709 > 6.00989e-05 > 1 > 14_S_57_16_13_15 > 14_S_57_16_13_15 > ZINC04311036-3629 $$$$ ZINC04311796 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.3297 -6.2638 0.0082 C 0 0 0 0 0 0 0.2264 -4.1087 1.2100 C 0 0 0 0 0 0 -0.0432 -2.6047 1.0497 C 0 0 0 0 0 0 0.8224 -1.9879 0.0434 N 0 0 0 0 0 0 0.9256 -2.6923 -1.2335 C 0 0 0 0 0 0 1.1764 -4.1992 -1.0525 C 0 0 0 0 0 0 0.9636 -0.6400 0.0329 C 0 0 0 0 0 0 2.2053 -0.0114 -0.1598 C 0 0 0 0 0 0 3.4313 -0.7073 -0.2820 C 0 0 0 0 0 0 4.6290 0.0081 -0.4723 C 0 0 0 0 0 0 4.6038 1.4133 -0.5344 C 0 0 0 0 0 0 3.3809 2.0974 -0.3989 C 0 0 0 0 0 0 2.1750 1.3996 -0.2054 C 0 0 0 0 0 0 1.0223 2.0713 -0.0692 N 0 0 0 0 0 0 -0.1082 1.3890 0.1247 C 0 0 0 0 0 0 -0.1686 0.0552 0.1772 N 0 0 0 0 0 0 -1.3841 2.1557 0.2856 C 0 0 0 0 0 0 -2.5652 1.4453 0.6200 C 0 0 0 0 0 0 -3.7959 2.1046 0.7828 C 0 0 0 0 0 0 -3.8757 3.4957 0.6139 C 0 0 0 0 0 0 -2.7212 4.2419 0.2810 C 0 0 0 0 0 0 -1.4846 3.5729 0.1197 C 0 0 0 0 0 0 -0.3982 4.3410 -0.2011 O 0 0 0 0 0 0 -2.7278 5.6103 0.1008 O 0 0 0 0 0 0 -3.9484 6.3152 0.2667 C 0 0 0 0 0 0 -0.4481 -6.6765 0.6529 H 0 0 0 0 0 0 0.2326 -6.7423 -0.9678 H 0 0 0 0 0 0 1.2982 -6.5442 0.4265 H 0 0 0 0 0 0 1.1985 -4.2604 1.6838 H 0 0 0 0 0 0 -0.5199 -4.5414 1.8788 H 0 0 0 0 0 0 0.0988 -2.0990 2.0075 H 0 0 0 0 0 0 -1.0842 -2.4326 0.7687 H 0 0 0 0 0 0 -0.0003 -2.5261 -1.7876 H 0 0 0 0 0 0 1.7185 -2.2561 -1.8445 H 0 0 0 0 0 0 2.1904 -4.3612 -0.6811 H 0 0 0 0 0 0 1.1145 -4.6963 -2.0224 H 0 0 0 0 0 0 3.4646 -1.7833 -0.2184 H 0 0 0 0 0 0 5.5727 -0.5148 -0.5653 H 0 0 0 0 0 0 5.5210 1.9679 -0.6783 H 0 0 0 0 0 0 3.3619 3.1768 -0.4379 H 0 0 0 0 0 0 -2.5411 0.3757 0.7596 H 0 0 0 0 0 0 -4.6833 1.5437 1.0387 H 0 0 0 0 0 0 -4.8361 3.9697 0.7460 H 0 0 0 0 0 0 0.3758 3.7788 -0.2272 H 0 0 0 0 0 0 -4.3381 6.2060 1.2796 H 0 0 0 0 0 0 -3.7743 7.3774 0.0945 H 0 0 0 0 0 0 -4.7008 5.9849 -0.4505 H 0 0 0 0 0 0 0.1988 -4.7923 -0.1064 N 0 3 0 0 0 0 -0.7141 -4.5999 -0.4956 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 48 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04311796 > -27.4469 > 9.48434e-05 > 1 > ZINC04311796-3630 $$$$ ZINC04315212 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.5824 5.9268 2.0802 C 0 0 0 0 0 0 0.1854 4.7412 1.4100 O 0 0 0 0 0 0 1.0541 4.1529 0.5699 C 0 0 0 0 0 0 2.1967 4.5484 0.3495 O 0 0 0 0 0 0 0.4972 2.9574 -0.0639 C 0 0 0 0 0 0 1.0600 2.0871 -0.9570 C 0 0 0 0 0 0 0.0760 1.1021 -1.2507 C 0 0 0 0 0 0 -1.0274 1.4410 -0.5203 C 0 0 0 0 0 0 -0.7822 2.5627 0.2149 O 0 0 0 0 0 0 -2.3806 0.8417 -0.3402 C 0 0 0 0 0 0 -2.0203 -0.0270 1.9584 C 0 0 0 0 0 0 -2.3838 0.1609 3.4428 C 0 0 0 0 0 0 -3.8982 -0.0019 3.6531 C 0 0 0 0 0 0 -4.6585 0.9733 2.7435 C 0 0 0 0 0 0 -4.2594 0.7779 1.2710 C 0 0 0 0 0 0 -4.3369 0.1166 5.0776 C 0 0 0 0 0 0 -3.7864 0.9892 5.9420 N 0 0 0 0 0 0 -3.0144 1.6079 5.7657 H 0 0 0 0 0 0 -4.4714 0.8522 7.1383 C 0 0 0 0 0 0 -4.3662 1.4612 8.4005 C 0 0 0 0 0 0 -5.2577 1.0701 9.4198 C 0 0 0 0 0 0 -6.2361 0.0844 9.1683 C 0 0 0 0 0 0 -6.3325 -0.5197 7.8960 C 0 0 0 0 0 0 -5.4515 -0.1464 6.8621 C 0 0 0 0 0 0 -5.3558 -0.5880 5.5520 N 0 0 0 0 0 0 1.4566 5.7461 2.7074 H 0 0 0 0 0 0 0.8263 6.7144 1.3656 H 0 0 0 0 0 0 -0.2258 6.2850 2.7176 H 0 0 0 0 0 0 2.0656 2.1628 -1.3499 H 0 0 0 0 0 0 0.1740 0.2580 -1.9204 H 0 0 0 0 0 0 -3.0855 1.4001 -0.9586 H 0 0 0 0 0 0 -2.3977 -0.1888 -0.6995 H 0 0 0 0 0 0 -2.2172 -1.0579 1.6567 H 0 0 0 0 0 0 -0.9474 0.1315 1.8343 H 0 0 0 0 0 0 -2.0531 1.1426 3.7844 H 0 0 0 0 0 0 -1.8488 -0.5722 4.0501 H 0 0 0 0 0 0 -4.1619 -1.0167 3.3453 H 0 0 0 0 0 0 -4.4746 2.0014 3.0598 H 0 0 0 0 0 0 -5.7327 0.8113 2.8566 H 0 0 0 0 0 0 -4.7807 1.5166 0.6592 H 0 0 0 0 0 0 -4.5895 -0.2038 0.9245 H 0 0 0 0 0 0 -3.6200 2.2153 8.5988 H 0 0 0 0 0 0 -5.1950 1.5243 10.4005 H 0 0 0 0 0 0 -6.9164 -0.2104 9.9564 H 0 0 0 0 0 0 -7.0801 -1.2736 7.7036 H 0 0 0 0 0 0 -2.7887 0.9062 1.0847 N 0 3 0 0 0 0 -2.5298 1.8451 1.3623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 46 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04315212 > 14.438 > 0.000149112 > 1 > ZINC04315212-3631 $$$$ ZINC04315236 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.6085 10.6954 -4.7385 C 0 0 0 0 0 0 7.4547 10.6634 -3.9088 O 0 0 0 0 0 0 7.5523 10.0614 -2.6748 C 0 0 0 0 0 0 6.4106 10.1309 -1.8553 C 0 0 0 0 0 0 6.4020 9.5359 -0.5779 C 0 0 0 0 0 0 7.5556 8.8740 -0.1124 C 0 0 0 0 0 0 8.7102 8.7907 -0.9122 C 0 0 0 0 0 0 8.7037 9.3856 -2.1987 C 0 0 0 0 0 0 9.7789 8.1133 -0.3703 O 0 0 0 0 0 0 10.9985 8.0818 -1.1002 C 0 0 0 0 0 0 5.1598 9.5950 0.2882 C 0 0 0 0 0 0 3.4665 8.1763 1.3895 C 0 0 0 0 0 0 2.7983 6.7914 1.4130 C 0 0 0 0 0 0 2.1121 6.4917 0.0735 C 0 0 0 0 0 0 3.1310 6.6164 -1.0706 C 0 0 0 0 0 0 3.7963 8.0054 -1.0570 C 0 0 0 0 0 0 1.3815 5.1876 0.1078 C 0 0 0 0 0 0 1.9635 4.0142 -0.2024 N 0 0 0 0 0 0 2.9031 3.8740 -0.5303 H 0 0 0 0 0 0 1.0066 3.0309 -0.0114 C 0 0 0 0 0 0 0.9937 1.6348 -0.1718 C 0 0 0 0 0 0 -0.1880 0.9275 0.1282 C 0 0 0 0 0 0 -1.3328 1.6169 0.5822 C 0 0 0 0 0 0 -1.3075 3.0195 0.7403 C 0 0 0 0 0 0 -0.1385 3.7481 0.4451 C 0 0 0 0 0 0 0.1246 5.1065 0.5241 N 0 0 0 0 0 0 8.3790 11.2412 -5.6537 H 0 0 0 0 0 0 9.4386 11.2079 -4.2501 H 0 0 0 0 0 0 8.9220 9.6908 -5.0254 H 0 0 0 0 0 0 5.5415 10.6544 -2.2294 H 0 0 0 0 0 0 7.5813 8.4247 0.8706 H 0 0 0 0 0 0 9.5819 9.3235 -2.8209 H 0 0 0 0 0 0 10.8834 7.5535 -2.0476 H 0 0 0 0 0 0 11.3774 9.0871 -1.2903 H 0 0 0 0 0 0 11.7529 7.5515 -0.5187 H 0 0 0 0 0 0 4.5082 10.4119 -0.0288 H 0 0 0 0 0 0 5.4766 9.8314 1.3061 H 0 0 0 0 0 0 2.7034 8.9535 1.3083 H 0 0 0 0 0 0 3.9786 8.3409 2.3395 H 0 0 0 0 0 0 2.0573 6.7560 2.2148 H 0 0 0 0 0 0 3.5279 6.0134 1.6434 H 0 0 0 0 0 0 1.3476 7.2558 -0.0867 H 0 0 0 0 0 0 3.8924 5.8394 -0.9911 H 0 0 0 0 0 0 2.6286 6.4571 -2.0270 H 0 0 0 0 0 0 3.0555 8.7736 -1.2885 H 0 0 0 0 0 0 4.5391 8.0415 -1.8553 H 0 0 0 0 0 0 1.8661 1.1023 -0.5187 H 0 0 0 0 0 0 -0.2220 -0.1482 0.0111 H 0 0 0 0 0 0 -2.2361 1.0664 0.8101 H 0 0 0 0 0 0 -2.1827 3.5469 1.0869 H 0 0 0 0 0 0 4.4302 8.3010 0.2615 N 0 3 0 0 0 0 5.1429 7.5985 0.4052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 51 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04315236 > 20.7432 > 7.99695e-05 > 1 > ZINC04315236-3632 $$$$ ZINC04315238 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.6027 -4.2214 -0.2700 C 0 0 0 0 0 0 2.4304 -2.8159 -0.1929 O 0 0 0 0 0 0 1.1943 -2.2999 -0.3033 C 0 0 0 0 0 0 0.1808 -2.9814 -0.4556 O 0 0 0 0 0 0 1.1722 -0.8085 -0.2152 C 0 0 0 0 0 0 -0.0599 -0.1299 -0.3506 C 0 0 0 0 0 0 -0.1197 1.2747 -0.2784 C 0 0 0 0 0 0 1.0563 2.0228 -0.0607 C 0 0 0 0 0 0 2.2927 1.3549 0.0674 C 0 0 0 0 0 0 2.3495 -0.0506 -0.0083 C 0 0 0 0 0 0 0.9941 3.5346 0.0414 C 0 0 0 0 0 0 -0.1741 3.6337 2.2372 C 0 0 0 0 0 0 -0.0364 4.0256 3.7205 C 0 0 0 0 0 0 0.3087 5.5173 3.8581 C 0 0 0 0 0 0 1.5799 5.8289 3.0571 C 0 0 0 0 0 0 1.4173 5.4131 1.5855 C 0 0 0 0 0 0 0.4167 5.9980 5.2700 C 0 0 0 0 0 0 0.9033 5.2375 6.2682 N 0 0 0 0 0 0 1.1938 4.2772 6.2095 H 0 0 0 0 0 0 0.8973 6.0237 7.4088 C 0 0 0 0 0 0 1.2652 5.8069 8.7477 C 0 0 0 0 0 0 1.1262 6.8638 9.6699 C 0 0 0 0 0 0 0.6267 8.1144 9.2474 C 0 0 0 0 0 0 0.2611 8.3204 7.8995 C 0 0 0 0 0 0 0.3895 7.2786 6.9600 C 0 0 0 0 0 0 0.1040 7.2432 5.6043 N 0 0 0 0 0 0 2.0510 -4.7255 0.5247 H 0 0 0 0 0 0 2.2546 -4.6038 -1.2306 H 0 0 0 0 0 0 3.6577 -4.4741 -0.1654 H 0 0 0 0 0 0 -0.9686 -0.6936 -0.5203 H 0 0 0 0 0 0 -1.0783 1.7611 -0.3970 H 0 0 0 0 0 0 3.2129 1.9037 0.2124 H 0 0 0 0 0 0 3.3083 -0.5427 0.0866 H 0 0 0 0 0 0 1.8400 3.9394 -0.5178 H 0 0 0 0 0 0 0.0937 3.9159 -0.4445 H 0 0 0 0 0 0 -1.0383 4.1375 1.7994 H 0 0 0 0 0 0 -0.3774 2.5634 2.1797 H 0 0 0 0 0 0 0.7283 3.4107 4.1969 H 0 0 0 0 0 0 -0.9704 3.8159 4.2458 H 0 0 0 0 0 0 -0.5128 6.0846 3.4139 H 0 0 0 0 0 0 2.4394 5.3303 3.5080 H 0 0 0 0 0 0 1.7895 6.8995 3.1135 H 0 0 0 0 0 0 2.3501 5.6113 1.0542 H 0 0 0 0 0 0 0.6511 6.0293 1.1100 H 0 0 0 0 0 0 1.6474 4.8527 9.0767 H 0 0 0 0 0 0 1.4019 6.7199 10.7069 H 0 0 0 0 0 0 0.5227 8.9203 9.9619 H 0 0 0 0 0 0 -0.1214 9.2762 7.5764 H 0 0 0 0 0 0 1.0529 3.9751 1.4591 N 0 3 0 0 0 0 1.8104 3.4420 1.8639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 49 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04315238 > 19.757 > 6.09068e-05 > 1 > ZINC04315238-3633 $$$$ ZINC04315641 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.7089 1.6293 0.5901 C 0 0 0 0 0 0 0.5920 1.2364 0.9572 C 0 0 0 0 0 0 1.6566 2.1557 0.8769 C 0 0 0 0 0 0 1.4303 3.4742 0.4292 C 0 0 0 0 0 0 0.1208 3.8623 0.0619 C 0 0 0 0 0 0 -0.9435 2.9430 0.1424 C 0 0 0 0 0 0 2.4747 4.3256 0.3667 N 0 0 0 0 0 0 2.4016 5.5851 -0.0633 N 0 0 0 0 0 0 3.4581 6.3289 -0.0861 C 0 0 0 0 0 0 3.5153 7.7109 -0.5333 C 0 0 0 0 0 0 2.5064 8.5491 -1.0393 C 0 0 0 0 0 0 2.8637 9.8658 -1.4069 C 0 0 0 0 0 0 4.1994 10.3168 -1.2680 C 0 0 0 0 0 0 5.2035 9.4631 -0.7575 C 0 0 0 0 0 0 4.8279 8.1548 -0.3920 C 0 0 0 0 0 0 5.6159 7.1127 0.1361 N 0 0 0 0 0 0 4.8618 6.0119 0.3250 C 0 0 0 0 0 0 5.2860 4.9411 0.7773 O 0 0 0 0 0 0 7.0582 7.1860 0.3751 C 0 0 0 0 0 0 7.3540 6.7405 2.8008 C 0 0 0 0 0 0 7.7872 5.6807 3.8280 C 0 0 0 0 0 0 9.2637 5.3033 3.6429 C 0 0 0 0 0 0 9.5218 4.8635 2.1948 C 0 0 0 0 0 0 9.0513 5.9336 1.1933 C 0 0 0 0 0 0 -1.5261 0.9243 0.6510 H 0 0 0 0 0 0 0.7727 0.2280 1.3002 H 0 0 0 0 0 0 2.6467 1.8336 1.1624 H 0 0 0 0 0 0 -0.0806 4.8651 -0.2843 H 0 0 0 0 0 0 -1.9408 3.2473 -0.1405 H 0 0 0 0 0 0 3.3713 3.9447 0.6552 H 0 0 0 0 0 0 1.4903 8.1940 -1.1455 H 0 0 0 0 0 0 2.1099 10.5340 -1.8009 H 0 0 0 0 0 0 4.4496 11.3280 -1.5596 H 0 0 0 0 0 0 6.2166 9.8257 -0.6635 H 0 0 0 0 0 0 7.5219 6.9578 -0.5862 H 0 0 0 0 0 0 7.3463 8.2119 0.6086 H 0 0 0 0 0 0 7.8800 7.6787 2.9879 H 0 0 0 0 0 0 6.2895 6.9467 2.9265 H 0 0 0 0 0 0 7.1628 4.7902 3.7308 H 0 0 0 0 0 0 7.6243 6.0534 4.8411 H 0 0 0 0 0 0 9.5370 4.5033 4.3337 H 0 0 0 0 0 0 9.9007 6.1534 3.8944 H 0 0 0 0 0 0 9.0085 3.9196 2.0011 H 0 0 0 0 0 0 10.5854 4.6615 2.0537 H 0 0 0 0 0 0 9.1949 5.5566 0.1789 H 0 0 0 0 0 0 9.6658 6.8311 1.2870 H 0 0 0 0 0 0 7.6213 6.2781 1.4121 N 0 3 0 0 0 0 7.0861 5.4182 1.2982 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04315641 > 88.8573 > 7.61236e-05 > 1 > ZINC04315641-3634 $$$$ ZINC04321449 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 8.5024 -2.1483 -11.9534 C 0 0 0 0 0 0 8.9596 -2.8737 -10.6848 C 0 0 0 0 0 0 8.2241 -2.3842 -9.5762 O 0 0 0 0 0 0 8.4648 -2.8856 -8.3515 C 0 0 0 0 0 0 9.2994 -3.7615 -8.1216 O 0 0 0 0 0 0 7.6134 -2.2706 -7.2888 C 0 0 0 0 0 0 6.6577 -1.2662 -7.5828 C 0 0 0 0 0 0 5.8672 -0.7033 -6.5603 C 0 0 0 0 0 0 6.0345 -1.1431 -5.2374 C 0 0 0 0 0 0 6.9978 -2.1698 -4.9057 C 0 0 0 0 0 0 7.7712 -2.7113 -5.9535 C 0 0 0 0 0 0 6.8702 -2.3599 -3.4943 C 0 0 0 0 0 0 5.8925 -1.4929 -3.0164 C 0 0 0 0 0 0 5.4033 -0.7782 -4.0382 N 0 0 0 0 0 0 4.3111 0.1542 -3.8034 C 0 0 0 0 0 0 4.1900 0.5955 -2.3363 C 0 0 0 0 0 0 5.4723 -1.3476 -1.5609 C 0 0 2 0 0 0 6.2693 -0.7593 -1.1007 H 0 0 0 0 0 0 5.4405 -2.7310 -0.8587 C 0 0 0 0 0 0 6.3807 -3.7946 -1.4749 C 0 0 0 0 0 0 7.4607 -3.2179 -2.4103 C 0 0 0 0 0 0 3.8636 -0.2317 -0.0226 C 0 0 0 0 0 0 2.4065 0.1704 0.1003 C 0 0 0 0 0 0 1.3974 -0.8172 0.0644 C 0 0 0 0 0 0 0.0427 -0.4451 0.1587 C 0 0 0 0 0 0 -0.3085 0.9112 0.2929 C 0 0 0 0 0 0 0.6946 1.8975 0.3392 C 0 0 0 0 0 0 2.0504 1.5295 0.2457 C 0 0 0 0 0 0 7.4409 -2.3135 -12.1392 H 0 0 0 0 0 0 8.6679 -1.0739 -11.8725 H 0 0 0 0 0 0 9.0531 -2.5063 -12.8234 H 0 0 0 0 0 0 10.0264 -2.7120 -10.5226 H 0 0 0 0 0 0 8.8025 -3.9485 -10.7885 H 0 0 0 0 0 0 6.5239 -0.9197 -8.5992 H 0 0 0 0 0 0 5.1436 0.0600 -6.8026 H 0 0 0 0 0 0 8.4973 -3.4803 -5.7284 H 0 0 0 0 0 0 4.4569 1.0252 -4.4452 H 0 0 0 0 0 0 3.3884 -0.3233 -4.1382 H 0 0 0 0 0 0 3.2690 1.1693 -2.2275 H 0 0 0 0 0 0 5.0098 1.2695 -2.0795 H 0 0 0 0 0 0 5.6792 -2.6126 0.1992 H 0 0 0 0 0 0 4.4314 -3.1448 -0.8917 H 0 0 0 0 0 0 5.7799 -4.4976 -2.0554 H 0 0 0 0 0 0 6.8455 -4.3910 -0.6879 H 0 0 0 0 0 0 8.0236 -4.0393 -2.8577 H 0 0 0 0 0 0 8.1895 -2.6462 -1.8335 H 0 0 0 0 0 0 4.5146 0.5657 0.3414 H 0 0 0 0 0 0 4.0157 -1.0787 0.6468 H 0 0 0 0 0 0 1.6420 -1.8666 -0.0241 H 0 0 0 0 0 0 -0.7331 -1.1987 0.1370 H 0 0 0 0 0 0 -1.3494 1.1951 0.3713 H 0 0 0 0 0 0 0.4186 2.9371 0.4544 H 0 0 0 0 0 0 2.8042 2.3033 0.2924 H 0 0 0 0 0 0 4.2039 -0.5811 -1.4268 N 0 3 1 0 0 0 3.4728 -1.1942 -1.7573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 54 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04321449 > 17_S_54_13_19_18 > 54_S_17_16_22_55 > 49.4342 > 4.84855e-05 > 1 > 17_S_54_13_19_18 > 54_S_17_16_22_55 > 17_S_54_13_19_18 > 54_S_17_16_22_55 > ZINC04321449-3635 $$$$ ZINC04321471 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.0888 -7.8245 -3.3515 C 0 0 0 0 0 0 1.0780 -7.7015 -2.3636 C 0 0 0 0 0 0 0.9588 -6.5146 -1.5890 O 0 0 0 0 0 0 1.5080 -5.3611 -1.9965 C 0 0 0 0 0 0 2.1401 -5.2484 -3.0480 O 0 0 0 0 0 0 1.2928 -4.2597 -1.0598 C 0 0 0 0 0 0 0.8460 -4.3078 0.3122 C 0 0 0 0 0 0 0.4580 -5.3336 1.2096 C 0 0 0 0 0 0 0.1004 -5.0596 2.5508 C 0 0 0 0 0 0 0.0905 -3.7282 3.0077 C 0 0 0 0 0 0 0.4649 -2.6847 2.1432 C 0 0 0 0 0 0 0.8417 -2.9771 0.8201 C 0 0 0 0 0 0 1.2698 -2.1599 -0.2134 N 0 0 0 0 0 0 1.5141 -2.9277 -1.3523 C 0 0 0 0 0 0 1.9771 -2.2712 -2.6280 C 0 0 0 0 0 0 4.3540 -2.9681 -2.5130 C 0 0 0 0 0 0 3.7444 -0.8216 -3.5528 C 0 0 0 0 0 0 1.4352 -0.7652 -0.1065 C 0 0 0 0 0 0 0.4854 0.1075 -0.6755 C 0 0 0 0 0 0 0.6846 1.4999 -0.6058 C 0 0 0 0 0 0 1.8275 2.0177 0.0348 C 0 0 0 0 0 0 2.7691 1.1446 0.6143 C 0 0 0 0 0 0 2.5737 -0.2483 0.5455 C 0 0 0 0 0 0 -0.2699 -6.0565 3.4230 O 0 0 0 0 0 0 0.5506 -7.1030 3.6793 C 0 0 0 0 0 0 1.6648 -7.2962 3.1907 O 0 0 0 0 0 0 -0.0524 -8.0791 4.6767 C 0 0 0 0 0 0 -0.0199 -8.7553 -3.9151 H 0 0 0 0 0 0 -1.0465 -7.8232 -2.8303 H 0 0 0 0 0 0 -0.0926 -7.0035 -4.0686 H 0 0 0 0 0 0 2.0348 -7.7403 -2.8869 H 0 0 0 0 0 0 1.0655 -8.5520 -1.6815 H 0 0 0 0 0 0 0.4543 -6.3597 0.8737 H 0 0 0 0 0 0 -0.1982 -3.5112 4.0274 H 0 0 0 0 0 0 0.4624 -1.6654 2.5003 H 0 0 0 0 0 0 1.8278 -2.9007 -3.5042 H 0 0 0 0 0 0 1.3462 -1.4024 -2.8195 H 0 0 0 0 0 0 4.3059 -3.5458 -3.4379 H 0 0 0 0 0 0 5.3773 -2.6091 -2.3936 H 0 0 0 0 0 0 4.1544 -3.6468 -1.6826 H 0 0 0 0 0 0 3.0898 0.0488 -3.4799 H 0 0 0 0 0 0 4.7679 -0.4688 -3.4158 H 0 0 0 0 0 0 3.6589 -1.2281 -4.5622 H 0 0 0 0 0 0 -0.4018 -0.2831 -1.1547 H 0 0 0 0 0 0 -0.0471 2.1743 -1.0296 H 0 0 0 0 0 0 1.9704 3.0881 0.1010 H 0 0 0 0 0 0 3.6310 1.5484 1.1280 H 0 0 0 0 0 0 3.2884 -0.9119 1.0127 H 0 0 0 0 0 0 -1.0013 -8.4628 4.3032 H 0 0 0 0 0 0 0.6227 -8.9190 4.8400 H 0 0 0 0 0 0 -0.2265 -7.5828 5.6309 H 0 0 0 0 0 0 3.3926 -1.8378 -2.5334 N 0 3 0 0 0 0 3.4612 -1.3795 -1.6338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 52 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 52 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04321471 > 14.8323 > 7.35495e-05 > 1 > ZINC04321471-3636 $$$$ ZINC04321656 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.9402 -4.5298 5.4912 C 0 0 0 0 0 0 -4.5659 -3.2685 4.9520 O 0 0 0 0 0 0 -4.6262 -2.1586 5.7702 C 0 0 0 0 0 0 -5.0461 -2.2161 7.1236 C 0 0 0 0 0 0 -5.0897 -1.0532 7.9137 C 0 0 0 0 0 0 -4.7153 0.1844 7.3653 C 0 0 0 0 0 0 -4.2969 0.2567 6.0252 C 0 0 0 0 0 0 -4.2484 -0.9055 5.2210 C 0 0 0 0 0 0 -3.7900 -0.7960 3.7690 C 0 0 0 0 0 0 -4.7216 0.0952 2.9303 C 0 0 0 0 0 0 -4.2434 0.1703 1.4702 C 0 0 0 0 0 0 -1.9062 -0.2008 2.1778 C 0 0 0 0 0 0 -2.3437 -0.2858 3.6503 C 0 0 0 0 0 0 -2.3990 0.8504 -0.0240 C 0 0 0 0 0 0 -1.1376 1.6932 -0.1033 C 0 0 0 0 0 0 0.1116 1.0893 -0.3606 C 0 0 0 0 0 0 1.2751 1.8786 -0.4274 C 0 0 0 0 0 0 1.1970 3.2723 -0.2396 C 0 0 0 0 0 0 -0.0460 3.8959 0.0138 C 0 0 0 0 0 0 -1.2101 3.0924 0.0771 C 0 0 0 0 0 0 -0.1319 5.3576 0.2153 N 0 3 0 0 0 0 0.8888 6.0224 0.0864 O 0 0 0 0 0 0 -1.2259 5.8246 0.5170 O 0 5 0 0 0 0 -4.2983 -4.8142 6.3262 H 0 0 0 0 0 0 -5.9813 -4.5323 5.8173 H 0 0 0 0 0 0 -4.8361 -5.2956 4.7226 H 0 0 0 0 0 0 -5.3433 -3.1441 7.5881 H 0 0 0 0 0 0 -5.4119 -1.1126 8.9438 H 0 0 0 0 0 0 -4.7501 1.0763 7.9753 H 0 0 0 0 0 0 -4.0144 1.2189 5.6263 H 0 0 0 0 0 0 -3.8121 -1.7890 3.3197 H 0 0 0 0 0 0 -4.7797 1.0983 3.3554 H 0 0 0 0 0 0 -5.7367 -0.3058 2.9649 H 0 0 0 0 0 0 -4.9032 0.8391 0.9145 H 0 0 0 0 0 0 -4.3280 -0.8125 1.0014 H 0 0 0 0 0 0 -1.8608 -1.2025 1.7458 H 0 0 0 0 0 0 -0.8925 0.2005 2.1406 H 0 0 0 0 0 0 -2.2399 0.6912 4.1245 H 0 0 0 0 0 0 -1.6754 -0.9565 4.1942 H 0 0 0 0 0 0 -3.1772 1.3653 -0.5909 H 0 0 0 0 0 0 -2.2471 -0.1120 -0.5171 H 0 0 0 0 0 0 0.1950 0.0221 -0.5174 H 0 0 0 0 0 0 2.2337 1.4189 -0.6291 H 0 0 0 0 0 0 2.0987 3.8677 -0.2954 H 0 0 0 0 0 0 -2.1633 3.5703 0.2564 H 0 0 0 0 0 0 -2.8367 0.6500 1.3820 N 0 3 0 0 0 0 -2.8182 1.5675 1.8058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 46 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 46 47 1 0 0 0 M CHG 3 21 1 23 -1 46 1 M END > ZINC04321656 > 50.4584 > 4.88274e-05 > 1 > ZINC04321656-3637 $$$$ ZINC04323718 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -9.0999 6.9392 0.0356 C 0 0 0 0 0 0 -8.7409 5.8196 0.8105 C 0 0 0 0 0 0 -7.4246 5.3202 0.7599 C 0 0 0 0 0 0 -6.4622 5.9342 -0.0705 C 0 0 0 0 0 0 -6.8253 7.0610 -0.8388 C 0 0 0 0 0 0 -8.1417 7.5605 -0.7882 C 0 0 0 0 0 0 -5.0361 5.4153 -0.1157 C 0 0 0 0 0 0 -4.9551 4.0323 0.2079 O 0 0 0 0 0 0 -3.7186 3.4268 0.2149 C 0 0 0 0 0 0 -3.6863 2.0549 0.5266 C 0 0 0 0 0 0 -2.4685 1.3496 0.5593 C 0 0 0 0 0 0 -1.2491 2.0056 0.2798 C 0 0 0 0 0 0 -1.2778 3.3858 -0.0345 C 0 0 0 0 0 0 -2.4991 4.0893 -0.0667 C 0 0 0 0 0 0 0.0183 1.2231 0.3254 C 0 0 0 0 0 0 0.0658 0.0237 0.5923 O 0 0 0 0 0 0 1.3295 1.9636 0.0261 C 0 0 0 0 0 0 2.5628 1.0351 0.1034 C 0 0 0 0 0 0 4.0457 2.3473 -1.4062 C 0 0 0 0 0 0 5.4155 3.0434 -1.5243 C 0 0 0 0 0 0 6.4367 2.1095 -1.2060 O 0 0 0 0 0 0 6.3499 1.6253 0.1262 C 0 0 0 0 0 0 5.0131 0.8794 0.2938 C 0 0 0 0 0 0 -10.1100 7.3218 0.0744 H 0 0 0 0 0 0 -9.4751 5.3436 1.4444 H 0 0 0 0 0 0 -7.1563 4.4622 1.3595 H 0 0 0 0 0 0 -6.0963 7.5457 -1.4716 H 0 0 0 0 0 0 -8.4175 8.4211 -1.3807 H 0 0 0 0 0 0 -4.4455 6.0015 0.5898 H 0 0 0 0 0 0 -4.6348 5.5826 -1.1166 H 0 0 0 0 0 0 -4.6112 1.5386 0.7424 H 0 0 0 0 0 0 -2.4821 0.2955 0.8020 H 0 0 0 0 0 0 -0.3764 3.9348 -0.2569 H 0 0 0 0 0 0 -2.4772 5.1406 -0.3107 H 0 0 0 0 0 0 1.2401 2.4022 -0.9672 H 0 0 0 0 0 0 1.4230 2.7792 0.7430 H 0 0 0 0 0 0 2.5627 0.5348 1.0748 H 0 0 0 0 0 0 2.4834 0.2429 -0.6448 H 0 0 0 0 0 0 3.9696 1.5676 -2.1671 H 0 0 0 0 0 0 3.2610 3.0736 -1.6207 H 0 0 0 0 0 0 5.4777 3.9125 -0.8670 H 0 0 0 0 0 0 5.5697 3.4036 -2.5423 H 0 0 0 0 0 0 6.4393 2.4481 0.8377 H 0 0 0 0 0 0 7.1859 0.9501 0.3138 H 0 0 0 0 0 0 4.9213 0.5253 1.3224 H 0 0 0 0 0 0 5.0119 -0.0076 -0.3436 H 0 0 0 0 0 0 3.8588 1.7502 -0.0554 N 0 3 0 0 0 0 3.8636 2.5077 0.6153 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04323718 > 59.2461 > 0.000123866 > 1 > ZINC04323718-3638 $$$$ ZINC04325985 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.9854 2.4521 2.2556 C 0 0 0 0 0 0 -1.6931 2.4716 0.7489 C 0 0 0 0 0 0 -0.4496 1.6697 0.3860 C 0 0 0 0 0 0 0.7673 2.2378 0.2630 C 0 0 0 0 0 0 1.9660 1.4829 -0.0858 C 0 0 0 0 0 0 3.1952 2.0416 -0.2445 C 0 0 0 0 0 0 4.3173 1.1476 -0.4910 C 0 0 0 0 0 0 4.1495 -0.1829 -0.5830 C 0 0 0 0 0 0 2.9194 -0.7642 -0.4355 O 0 0 0 0 0 0 1.8209 0.0294 -0.1985 C 0 0 0 0 0 0 0.6219 -0.5900 -0.0964 C 0 0 0 0 0 0 -0.6082 0.2085 0.1557 C 0 0 0 0 0 0 -1.7142 -0.3291 0.1608 O 0 0 0 0 0 0 0.4593 -2.1108 -0.1872 C 0 0 0 0 0 0 0.6478 -2.3345 -2.6608 C 0 0 0 0 0 0 1.5091 -2.9262 -3.7915 C 0 0 0 0 0 0 1.6061 -4.3325 -3.6094 O 0 0 0 0 0 0 2.2402 -4.6940 -2.3896 C 0 0 0 0 0 0 1.3996 -4.1600 -1.2154 C 0 0 0 0 0 0 5.1567 -1.0236 -0.8399 O 0 0 0 0 0 0 3.4786 3.4982 -0.1962 C 0 0 0 0 0 0 2.6624 4.4313 -0.8778 C 0 0 0 0 0 0 2.9655 5.8062 -0.8419 C 0 0 0 0 0 0 4.0933 6.2612 -0.1339 C 0 0 0 0 0 0 4.9225 5.3393 0.5315 C 0 0 0 0 0 0 4.6212 3.9639 0.4945 C 0 0 0 0 0 0 -1.1502 2.8552 2.8294 H 0 0 0 0 0 0 -2.8649 3.0542 2.4870 H 0 0 0 0 0 0 -2.1806 1.4391 2.6098 H 0 0 0 0 0 0 -1.5559 3.5047 0.4268 H 0 0 0 0 0 0 -2.5572 2.1031 0.1932 H 0 0 0 0 0 0 0.8373 3.2924 0.4825 H 0 0 0 0 0 0 5.3022 1.5715 -0.6304 H 0 0 0 0 0 0 0.8346 -2.5219 0.7513 H 0 0 0 0 0 0 -0.5843 -2.4230 -0.2565 H 0 0 0 0 0 0 -0.3745 -2.7099 -2.7422 H 0 0 0 0 0 0 0.5943 -1.2510 -2.7769 H 0 0 0 0 0 0 2.5033 -2.4760 -3.8084 H 0 0 0 0 0 0 1.0515 -2.7240 -4.7607 H 0 0 0 0 0 0 3.2583 -4.3011 -2.3594 H 0 0 0 0 0 0 2.3165 -5.7808 -2.3370 H 0 0 0 0 0 0 1.8949 -4.4019 -0.2733 H 0 0 0 0 0 0 0.4282 -4.6586 -1.2003 H 0 0 0 0 0 0 5.9567 -0.5181 -0.8862 H 0 0 0 0 0 0 1.8093 4.1028 -1.4529 H 0 0 0 0 0 0 2.3374 6.5140 -1.3641 H 0 0 0 0 0 0 4.3260 7.3167 -0.1063 H 0 0 0 0 0 0 5.7902 5.6896 1.0725 H 0 0 0 0 0 0 5.2658 3.2760 1.0220 H 0 0 0 0 0 0 1.2105 -2.6923 -1.3321 N 0 3 0 0 0 0 2.1358 -2.2771 -1.2763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 50 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04325985 > 49.8539 > 0.00010183 > 1 > ZINC04325985-3639 $$$$ ZINC04328109 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.3930 3.4196 -2.7508 C 0 0 0 0 0 0 3.3568 2.8345 -0.3361 C 0 0 0 0 0 0 2.1031 1.9546 -0.3611 C 0 0 0 0 0 0 2.3085 0.5319 -0.7415 C 0 0 0 0 0 0 3.4105 0.1472 -1.1350 O 0 0 0 0 0 0 1.1462 -0.3694 -0.7001 C 0 0 0 0 0 0 -0.0756 0.1048 -0.3919 C 0 0 0 0 0 0 -0.3063 1.5125 -0.0757 C 0 0 0 0 0 0 -1.5253 2.0275 0.2141 C 0 0 0 0 0 0 -2.7593 1.2370 0.2245 C 0 0 0 0 0 0 -3.9472 1.7998 0.5180 C 0 0 0 0 0 0 -4.0485 3.2123 0.8362 C 0 0 0 0 0 0 -2.9543 3.9952 0.8461 C 0 0 0 0 0 0 -1.6359 3.4507 0.5372 C 0 0 0 0 0 0 -0.5303 4.2271 0.5512 C 0 0 0 0 0 0 0.7179 3.7296 0.2670 O 0 0 0 0 0 0 0.8604 2.4003 -0.0593 C 0 0 0 0 0 0 -0.5763 5.5317 0.8516 O 0 0 0 0 0 0 5.5477 3.2201 -1.4651 C 0 0 0 0 0 0 5.7269 4.7522 -1.3381 C 0 0 0 0 0 0 7.2033 5.1187 -1.1126 C 0 0 0 0 0 0 8.0984 4.5470 -2.2238 C 0 0 0 0 0 0 7.9192 3.0265 -2.3606 C 0 0 0 0 0 0 6.4444 2.6557 -2.5899 C 0 0 0 0 0 0 3.2002 4.4780 -2.5701 H 0 0 0 0 0 0 3.9411 3.3311 -3.6883 H 0 0 0 0 0 0 2.4283 2.9360 -2.9087 H 0 0 0 0 0 0 3.1117 3.8665 -0.0840 H 0 0 0 0 0 0 3.9746 2.4616 0.4828 H 0 0 0 0 0 0 1.2982 -1.4159 -0.9251 H 0 0 0 0 0 0 -0.8840 -0.6093 -0.3748 H 0 0 0 0 0 0 -2.7618 0.1833 -0.0025 H 0 0 0 0 0 0 -4.8416 1.1924 0.5180 H 0 0 0 0 0 0 -5.0139 3.6396 1.0693 H 0 0 0 0 0 0 -3.0650 5.0427 1.0888 H 0 0 0 0 0 0 0.3084 5.8565 0.8891 H 0 0 0 0 0 0 5.9199 2.7698 -0.5424 H 0 0 0 0 0 0 5.3832 5.2600 -2.2402 H 0 0 0 0 0 0 5.1345 5.1476 -0.5122 H 0 0 0 0 0 0 7.5376 4.7416 -0.1445 H 0 0 0 0 0 0 7.3171 6.2034 -1.0702 H 0 0 0 0 0 0 9.1441 4.7792 -2.0137 H 0 0 0 0 0 0 7.8672 5.0338 -3.1729 H 0 0 0 0 0 0 8.2932 2.5317 -1.4626 H 0 0 0 0 0 0 8.5301 2.6562 -3.1858 H 0 0 0 0 0 0 6.3534 1.5693 -2.6431 H 0 0 0 0 0 0 6.1448 3.0405 -3.5649 H 0 0 0 0 0 0 4.1244 2.7944 -1.6156 N 0 3 2 0 0 0 4.1817 1.7979 -1.8186 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 48 1 0 0 0 3 17 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04328109 > 48_R_19_2_1_49 > 52.1063 > 8.55635e-05 > 1 > 48_R_19_2_1_49 > 48_R_19_2_1_49 > ZINC04328109-3640 $$$$ ZINC04331975 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 12.2461 12.4085 0.2586 C 0 0 0 0 0 0 11.0816 11.4648 0.0343 C 0 0 0 0 0 0 11.3273 10.1012 -0.2304 C 0 0 0 0 0 0 10.2551 9.2154 -0.4464 C 0 0 0 0 0 0 8.9380 9.7011 -0.3992 C 0 0 0 0 0 0 8.6604 11.0950 -0.1254 C 0 0 0 0 0 0 9.7591 11.9559 0.0839 C 0 0 0 0 0 0 7.2344 11.2036 -0.1471 C 0 0 0 0 0 0 6.6986 9.9481 -0.4164 C 0 0 0 0 0 0 7.6979 9.0669 -0.5723 N 0 0 0 0 0 0 7.3962 7.6618 -0.8222 C 0 0 0 0 0 0 5.9638 7.4212 -1.3282 C 0 0 0 0 0 0 5.2177 9.6286 -0.5551 C 0 0 2 0 0 0 4.9597 9.9936 -1.5499 H 0 0 0 0 0 0 4.3844 10.4327 0.4757 C 0 0 0 0 0 0 5.0027 11.7868 0.9006 C 0 0 0 0 0 0 6.1764 12.2588 0.0205 C 0 0 0 0 0 0 3.5795 7.6860 -0.5802 C 0 0 0 0 0 0 2.8905 7.9870 -1.9153 C 0 0 0 0 0 0 3.5528 8.4528 -2.8378 O 0 0 0 0 0 0 1.5790 7.7193 -2.0085 N 0 0 0 0 0 0 0.8614 7.9577 -3.1303 N 0 0 0 0 0 0 -0.3900 7.6590 -3.1193 C 0 0 0 0 0 0 -1.2594 7.8787 -4.2864 C 0 0 0 0 0 0 -2.6258 7.5301 -4.2039 C 0 0 0 0 0 0 -3.4817 7.7294 -5.3053 C 0 0 0 0 0 0 -2.9782 8.2793 -6.4992 C 0 0 0 0 0 0 -1.6181 8.6298 -6.5914 C 0 0 0 0 0 0 -0.7619 8.4308 -5.4905 C 0 0 0 0 0 0 12.5779 12.8311 -0.6903 H 0 0 0 0 0 0 11.9660 13.2294 0.9196 H 0 0 0 0 0 0 13.0895 11.8880 0.7138 H 0 0 0 0 0 0 12.3440 9.7330 -0.2713 H 0 0 0 0 0 0 10.4552 8.1751 -0.6516 H 0 0 0 0 0 0 9.5780 13.0018 0.2841 H 0 0 0 0 0 0 8.1164 7.2792 -1.5481 H 0 0 0 0 0 0 7.5744 7.1143 0.1048 H 0 0 0 0 0 0 5.7516 6.3511 -1.3208 H 0 0 0 0 0 0 5.8912 7.7476 -2.3671 H 0 0 0 0 0 0 3.3788 10.5935 0.0835 H 0 0 0 0 0 0 4.2584 9.8499 1.3891 H 0 0 0 0 0 0 4.2326 12.5591 0.9404 H 0 0 0 0 0 0 5.3728 11.6936 1.9234 H 0 0 0 0 0 0 5.8035 12.5685 -0.9575 H 0 0 0 0 0 0 6.6167 13.1559 0.4594 H 0 0 0 0 0 0 2.9849 8.1233 0.2220 H 0 0 0 0 0 0 3.5507 6.6074 -0.4201 H 0 0 0 0 0 0 1.0561 7.3232 -1.2406 H 0 0 0 0 0 0 -0.8453 7.2269 -2.2266 H 0 0 0 0 0 0 -3.0317 7.1066 -3.2965 H 0 0 0 0 0 0 -4.5263 7.4604 -5.2359 H 0 0 0 0 0 0 -3.6348 8.4321 -7.3444 H 0 0 0 0 0 0 -1.2310 9.0517 -7.5080 H 0 0 0 0 0 0 0.2796 8.7059 -5.5808 H 0 0 0 0 0 0 4.9963 8.1576 -0.4739 N 0 3 1 0 0 0 5.2831 7.9312 0.4655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 55 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04331975 > 13_S_55_9_15_14 > 55_R_13_18_12_56 > 39.4183 > 8.95188e-05 > 1 > 13_S_55_9_15_14 > 55_R_13_18_12_56 > 13_S_55_9_15_14 > 55_R_13_18_12_56 > ZINC04331975-3641 $$$$ ZINC04333235 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.1479 -8.2883 -1.6577 C 0 0 0 0 0 0 1.5412 -7.7122 -1.3760 C 0 0 0 0 0 0 1.4405 -6.4145 -0.8033 O 0 0 0 0 0 0 1.4224 -5.3154 -1.5718 C 0 0 0 0 0 0 1.4814 -5.3516 -2.8015 O 0 0 0 0 0 0 1.3054 -4.0799 -0.7997 C 0 0 0 0 0 0 0.9051 -3.9035 0.5762 C 0 0 0 0 0 0 0.5226 -4.7657 1.6342 C 0 0 0 0 0 0 0.1606 -4.2672 2.8992 C 0 0 0 0 0 0 0.1663 -2.8825 3.1469 C 0 0 0 0 0 0 0.5331 -1.9985 2.1175 C 0 0 0 0 0 0 0.8957 -2.5063 0.8559 C 0 0 0 0 0 0 1.2770 -1.8685 -0.3136 N 0 0 0 0 0 0 1.5607 -2.8171 -1.2975 C 0 0 0 0 0 0 2.0307 -2.3808 -2.6616 C 0 0 0 0 0 0 -0.1016 -2.6613 -3.9029 C 0 0 0 0 0 0 -1.2255 -1.9067 -4.6333 C 0 0 0 0 0 0 -0.6569 -1.1308 -5.6800 O 0 0 0 0 0 0 0.2545 -0.1454 -5.2137 C 0 0 0 0 0 0 1.4292 -0.8484 -4.5108 C 0 0 0 0 0 0 1.3523 -0.4706 -0.4697 C 0 0 0 0 0 0 0.1649 0.2740 -0.6266 C 0 0 0 0 0 0 0.2324 1.6645 -0.8391 C 0 0 0 0 0 0 1.4841 2.3087 -0.8927 C 0 0 0 0 0 0 2.6689 1.5654 -0.7241 C 0 0 0 0 0 0 2.6049 0.1750 -0.5098 C 0 0 0 0 0 0 -0.1967 -5.1449 3.8758 O 0 0 0 0 0 0 -0.4489 -8.3348 -0.7463 H 0 0 0 0 0 0 -0.3930 -7.6845 -2.3864 H 0 0 0 0 0 0 0.2229 -9.3002 -2.0566 H 0 0 0 0 0 0 2.1473 -7.7011 -2.2834 H 0 0 0 0 0 0 2.0616 -8.3550 -0.6656 H 0 0 0 0 0 0 0.5059 -5.8346 1.4815 H 0 0 0 0 0 0 -0.1086 -2.4909 4.1166 H 0 0 0 0 0 0 0.5407 -0.9345 2.3019 H 0 0 0 0 0 0 2.8589 -1.6827 -2.5344 H 0 0 0 0 0 0 2.4595 -3.1938 -3.2458 H 0 0 0 0 0 0 0.3507 -3.3905 -4.5785 H 0 0 0 0 0 0 -0.5262 -3.2274 -3.0722 H 0 0 0 0 0 0 -1.7830 -1.2668 -3.9471 H 0 0 0 0 0 0 -1.9388 -2.6127 -5.0605 H 0 0 0 0 0 0 -0.2497 0.5517 -4.5418 H 0 0 0 0 0 0 0.6151 0.4358 -6.0634 H 0 0 0 0 0 0 2.1183 -0.0988 -4.1169 H 0 0 0 0 0 0 1.9876 -1.4461 -5.2342 H 0 0 0 0 0 0 -0.7991 -0.2119 -0.5637 H 0 0 0 0 0 0 -0.6749 2.2445 -0.9402 H 0 0 0 0 0 0 1.5359 3.3794 -1.0394 H 0 0 0 0 0 0 3.6270 2.0669 -0.7431 H 0 0 0 0 0 0 3.5173 -0.3877 -0.3667 H 0 0 0 0 0 0 -0.3899 -4.7531 4.7149 H 0 0 0 0 0 0 0.9381 -1.7185 -3.4129 N 0 3 0 0 0 0 0.4981 -1.1122 -2.7327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04333235 > 19.4816 > 6.03862e-05 > 1 > ZINC04333235-3642 $$$$ ZINC04333439 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -9.0840 6.4355 2.0661 C 0 0 0 0 0 0 -8.5413 6.2375 0.7680 O 0 0 0 0 0 0 -7.3097 5.6321 0.6621 C 0 0 0 0 0 0 -6.8209 5.4093 -0.6391 C 0 0 0 0 0 0 -5.5691 4.7993 -0.8440 C 0 0 0 0 0 0 -4.7772 4.3988 0.2525 C 0 0 0 0 0 0 -5.2655 4.6183 1.5574 C 0 0 0 0 0 0 -6.5179 5.2294 1.7650 C 0 0 0 0 0 0 -3.4693 3.7632 0.0360 C 0 0 0 0 0 0 -3.0219 2.4028 0.2721 C 0 0 0 0 0 0 -1.7300 2.4054 -0.1112 N 0 0 0 0 0 0 -0.7382 1.5092 -0.1541 C 0 0 0 0 0 0 -0.5747 0.1615 0.1586 C 0 0 0 0 0 0 0.7080 -0.3925 -0.0527 C 0 0 0 0 0 0 1.7808 0.3747 -0.5552 C 0 0 0 0 0 0 1.5950 1.7352 -0.8644 C 0 0 0 0 0 0 0.3281 2.3148 -0.6655 C 0 0 0 0 0 0 -0.0801 3.6405 -0.9040 N 0 0 0 0 0 0 -1.3438 3.6325 -0.5426 C 0 0 0 0 0 0 -2.3976 4.4655 -0.4686 N 0 0 0 0 0 0 -2.3189 5.8857 -0.7826 C 0 0 0 0 0 0 -1.9643 6.1211 -2.2620 C 0 0 0 0 0 0 -1.5485 7.5718 -2.5525 C 0 0 0 0 0 0 0.4967 7.2883 -3.9300 C 0 0 0 0 0 0 1.0849 7.4329 -5.3448 C 0 0 0 0 0 0 0.9173 8.7771 -5.7754 O 0 0 0 0 0 0 -0.4457 9.1681 -5.8617 C 0 0 0 0 0 0 -1.0823 9.0757 -4.4619 C 0 0 0 0 0 0 -9.2160 5.4893 2.5925 H 0 0 0 0 0 0 -8.4568 7.0981 2.6640 H 0 0 0 0 0 0 -10.0651 6.9024 1.9785 H 0 0 0 0 0 0 -7.4205 5.7091 -1.4867 H 0 0 0 0 0 0 -5.2173 4.6364 -1.8523 H 0 0 0 0 0 0 -4.6748 4.3284 2.4150 H 0 0 0 0 0 0 -6.8488 5.3817 2.7814 H 0 0 0 0 0 0 -3.5043 1.5124 0.6559 H 0 0 0 0 0 0 -1.3784 -0.4461 0.5466 H 0 0 0 0 0 0 0.8733 -1.4347 0.1801 H 0 0 0 0 0 0 2.7485 -0.0825 -0.7005 H 0 0 0 0 0 0 2.4108 2.3298 -1.2451 H 0 0 0 0 0 0 -3.2454 6.3942 -0.5164 H 0 0 0 0 0 0 -1.5427 6.3066 -0.1407 H 0 0 0 0 0 0 -1.1497 5.4521 -2.5343 H 0 0 0 0 0 0 -2.8085 5.8320 -2.8894 H 0 0 0 0 0 0 -2.4372 8.2011 -2.4744 H 0 0 0 0 0 0 -0.8528 7.9348 -1.7930 H 0 0 0 0 0 0 1.0774 7.8976 -3.2344 H 0 0 0 0 0 0 0.6092 6.2543 -3.6012 H 0 0 0 0 0 0 0.6074 6.7458 -6.0456 H 0 0 0 0 0 0 2.1487 7.1919 -5.3380 H 0 0 0 0 0 0 -0.9754 8.5409 -6.5810 H 0 0 0 0 0 0 -0.4979 10.1920 -6.2338 H 0 0 0 0 0 0 -2.1385 9.3437 -4.5243 H 0 0 0 0 0 0 -0.6105 9.8024 -3.7970 H 0 0 0 0 0 0 -0.9316 7.7091 -3.8984 N 0 3 0 0 0 0 -1.4407 7.0846 -4.5097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04333439 > 74.578 > 8.86291e-05 > 1 > ZINC04333439-3643 $$$$ ZINC04333465 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -9.3676 3.7953 1.7849 C 0 0 0 0 0 0 -8.4139 3.0857 2.5388 C 0 0 0 0 0 0 -7.0473 3.4092 2.4323 C 0 0 0 0 0 0 -6.6279 4.4455 1.5700 C 0 0 0 0 0 0 -7.5900 5.1553 0.8164 C 0 0 0 0 0 0 -8.9559 4.8300 0.9242 C 0 0 0 0 0 0 -5.1558 4.7886 1.4547 C 0 0 1 0 0 0 -4.6153 4.3070 2.2724 H 0 0 0 0 0 0 -4.5983 4.3303 0.0940 C 0 0 0 0 0 0 -3.1253 4.2165 0.0767 N 0 0 0 0 0 0 -2.3939 3.0085 -0.1417 C 0 0 0 0 0 0 -2.8469 1.6885 -0.3106 C 0 0 0 0 0 0 -1.8610 0.6918 -0.5017 C 0 0 0 0 0 0 -0.4803 1.0216 -0.5166 C 0 0 0 0 0 0 -0.0484 2.3581 -0.3438 C 0 0 0 0 0 0 -1.0469 3.3315 -0.1618 C 0 0 0 0 0 0 -0.9269 4.7452 0.0408 N 0 0 0 0 0 0 -2.1975 5.1980 0.2047 C 0 0 0 0 0 0 0.3479 5.4941 0.0728 C 0 0 0 0 0 0 0.8623 5.8355 -1.3490 C 0 0 0 0 0 0 2.2324 7.8620 -0.8288 C 0 0 0 0 0 0 3.6658 8.4191 -0.7672 C 0 0 0 0 0 0 4.3402 8.3683 -2.1440 C 0 0 0 0 0 0 4.2766 6.9450 -2.7124 C 0 0 0 0 0 0 2.8304 6.4199 -2.7329 C 0 0 0 0 0 0 -4.9694 6.1879 1.5595 O 0 0 0 0 0 0 -10.4170 3.5474 1.8694 H 0 0 0 0 0 0 -8.7366 2.2942 3.2014 H 0 0 0 0 0 0 -6.3329 2.8540 3.0233 H 0 0 0 0 0 0 -7.2913 5.9537 0.1519 H 0 0 0 0 0 0 -9.6928 5.3740 0.3493 H 0 0 0 0 0 0 -4.9332 4.9921 -0.7058 H 0 0 0 0 0 0 -5.0178 3.3515 -0.1381 H 0 0 0 0 0 0 -3.8957 1.4258 -0.2949 H 0 0 0 0 0 0 -2.1633 -0.3397 -0.6336 H 0 0 0 0 0 0 0.2482 0.2330 -0.6575 H 0 0 0 0 0 0 1.0049 2.5952 -0.3464 H 0 0 0 0 0 0 -1.8797 7.2322 0.6288 H 0 0 0 0 0 0 0.1997 6.3947 0.6682 H 0 0 0 0 0 0 1.0831 4.8906 0.6071 H 0 0 0 0 0 0 0.8999 4.9109 -1.9287 H 0 0 0 0 0 0 0.1472 6.4813 -1.8633 H 0 0 0 0 0 0 1.6112 8.5136 -1.4474 H 0 0 0 0 0 0 1.8100 7.8886 0.1758 H 0 0 0 0 0 0 4.2612 7.8579 -0.0445 H 0 0 0 0 0 0 3.6513 9.4496 -0.4059 H 0 0 0 0 0 0 5.3784 8.6987 -2.0689 H 0 0 0 0 0 0 3.8504 9.0655 -2.8268 H 0 0 0 0 0 0 4.9134 6.2827 -2.1228 H 0 0 0 0 0 0 4.6913 6.9356 -3.7227 H 0 0 0 0 0 0 2.8360 5.3942 -3.1069 H 0 0 0 0 0 0 2.2345 7.0049 -3.4371 H 0 0 0 0 0 0 -5.5963 6.4917 2.2121 H 0 0 0 0 0 0 -2.5203 6.4735 0.4618 N 0 3 0 0 0 0 -3.5015 6.6235 0.7661 H 0 0 0 0 0 0 2.2133 6.4739 -1.3757 N 0 3 0 0 0 0 2.8296 5.9267 -0.7887 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 54 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 56 1 0 0 0 26 53 1 0 0 0 38 54 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC04333465 > 7_S_26_9_4_8 > 134.753 > 4.49999e-05 > 1 > 7_S_26_9_4_8 > 7_S_26_9_4_8 > ZINC04333465-3644 $$$$ ZINC04333507 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.0746 -0.2968 -2.0103 C 0 0 0 0 0 0 -1.5819 -0.4765 -0.5839 C 0 0 0 0 0 0 -2.2984 -1.1739 0.3134 C 0 0 0 0 0 0 -0.2441 0.1597 -0.2172 C 0 0 1 0 0 0 -0.0248 -0.1384 0.8097 H 0 0 0 0 0 0 0.9156 -0.3512 -1.0879 C 0 0 0 0 0 0 2.2714 0.1725 -0.5813 C 0 0 0 0 0 0 2.2366 1.6550 -0.2211 C 0 0 0 0 0 0 1.0776 2.3276 -0.0784 C 0 0 0 0 0 0 -0.2957 1.7006 -0.2415 C 0 0 0 0 0 0 3.5873 2.3226 -0.0197 C 0 0 0 0 0 0 3.6663 2.0182 2.4481 C 0 0 0 0 0 0 4.3956 1.2836 3.5850 C 0 0 0 0 0 0 5.8351 1.5544 3.5759 N 0 0 0 0 0 0 6.4981 1.3709 2.2834 C 0 0 0 0 0 0 5.7516 2.0937 1.1478 C 0 0 0 0 0 0 6.5347 1.7613 4.7196 C 0 0 0 0 0 0 7.8069 1.1735 4.9063 C 0 0 0 0 0 0 8.5323 1.3895 6.0947 C 0 0 0 0 0 0 8.0067 2.2005 7.1256 C 0 0 0 0 0 0 6.7362 2.7899 6.9375 C 0 0 0 0 0 0 6.0090 2.5731 5.7503 C 0 0 0 0 0 0 8.7688 2.4282 8.3716 N 0 3 0 0 0 0 8.2630 3.1383 9.2340 O 0 0 0 0 0 0 9.8688 1.8972 8.4791 O 0 5 0 0 0 0 -1.3767 -0.7338 -2.7238 H 0 0 0 0 0 0 -3.0381 -0.7861 -2.1583 H 0 0 0 0 0 0 -2.2059 0.7564 -2.2552 H 0 0 0 0 0 0 -3.2443 -1.6241 0.0472 H 0 0 0 0 0 0 -1.9593 -1.3105 1.3297 H 0 0 0 0 0 0 0.9223 -1.4423 -1.1111 H 0 0 0 0 0 0 0.7698 -0.0250 -2.1189 H 0 0 0 0 0 0 2.5679 -0.3991 0.2985 H 0 0 0 0 0 0 3.0265 -0.0065 -1.3484 H 0 0 0 0 0 0 1.0794 3.3842 0.1526 H 0 0 0 0 0 0 -0.7103 2.0677 -1.1803 H 0 0 0 0 0 0 -0.9542 2.0593 0.5510 H 0 0 0 0 0 0 4.1635 2.1872 -0.9369 H 0 0 0 0 0 0 3.4691 3.3995 0.1170 H 0 0 0 0 0 0 3.6737 3.0931 2.6393 H 0 0 0 0 0 0 2.6202 1.7081 2.4427 H 0 0 0 0 0 0 4.2536 0.2060 3.4830 H 0 0 0 0 0 0 3.9384 1.5432 4.5406 H 0 0 0 0 0 0 6.5727 0.3021 2.0744 H 0 0 0 0 0 0 7.5217 1.7496 2.3214 H 0 0 0 0 0 0 6.2140 1.8370 0.1930 H 0 0 0 0 0 0 5.8592 3.1736 1.2686 H 0 0 0 0 0 0 8.2417 0.5329 4.1536 H 0 0 0 0 0 0 9.5005 0.9246 6.2176 H 0 0 0 0 0 0 6.3161 3.4180 7.7104 H 0 0 0 0 0 0 5.0514 3.0599 5.6446 H 0 0 0 0 0 0 4.3106 1.7378 1.1376 N 0 3 0 0 0 0 4.2779 0.7352 1.0234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 52 53 1 0 0 0 M CHG 3 23 1 25 -1 52 1 M END > ZINC04333507 > 4_S_2_10_6_5 > 54.3984 > 6.99369e-05 > 1 > 4_S_2_10_6_5 > 4_S_2_10_6_5 > ZINC04333507-3645 $$$$ ZINC04333585 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 5.9227 1.1259 0.5388 C 0 0 0 0 0 0 4.4458 0.9626 0.3458 C 0 0 0 0 0 0 3.6959 -0.1822 0.2700 C 0 0 0 0 0 0 2.3168 0.1699 0.1124 C 0 0 0 0 0 0 2.2741 1.5960 0.0611 C 0 0 0 0 0 0 3.5836 2.0502 0.2064 N 0 0 0 0 0 0 3.9940 3.4451 0.2179 C 0 0 0 0 0 0 1.0603 2.2848 -0.1144 C 0 0 0 0 0 0 -0.1385 1.5686 -0.2603 C 0 0 0 0 0 0 -0.1223 0.1622 -0.2188 C 0 0 0 0 0 0 1.0903 -0.5385 -0.0175 C 0 0 0 0 0 0 1.0826 -2.0598 0.0705 C 0 0 0 0 0 0 0.6047 -2.4344 -2.3400 C 0 0 0 0 0 0 1.1397 -3.0524 -3.6443 C 0 0 0 0 0 0 1.3905 -4.5575 -3.4859 C 0 0 0 0 0 0 2.3176 -4.8111 -2.2911 C 0 0 0 0 0 0 1.7607 -4.1649 -1.0108 C 0 0 0 0 0 0 -1.2856 -0.5262 -0.3950 O 0 0 0 0 0 0 4.1830 -1.4990 0.3342 N 0 0 0 0 0 0 4.9437 -1.8105 -0.6004 N 0 0 0 0 0 0 5.3785 -3.1540 -0.6576 C 0 0 0 0 0 0 5.2846 -4.0483 0.4365 C 0 0 0 0 0 0 5.7021 -5.3866 0.2983 C 0 0 0 0 0 0 6.2245 -5.8515 -0.9333 C 0 0 0 0 0 0 6.3300 -4.9507 -2.0104 C 0 0 0 0 0 0 5.9195 -3.6114 -1.8745 C 0 0 0 0 0 0 6.6428 -7.1426 -1.1605 O 0 0 0 0 0 0 6.7048 -8.0348 -0.0566 C 0 0 0 0 0 0 6.3851 0.2004 0.8824 H 0 0 0 0 0 0 6.4069 1.4140 -0.3945 H 0 0 0 0 0 0 6.1404 1.8918 1.2837 H 0 0 0 0 0 0 4.1333 3.7785 1.2467 H 0 0 0 0 0 0 4.9300 3.5696 -0.3274 H 0 0 0 0 0 0 3.2418 4.0737 -0.2584 H 0 0 0 0 0 0 1.0474 3.3645 -0.1439 H 0 0 0 0 0 0 -1.0613 2.1139 -0.4078 H 0 0 0 0 0 0 1.7385 -2.3535 0.8906 H 0 0 0 0 0 0 0.0967 -2.4301 0.3559 H 0 0 0 0 0 0 -0.3908 -2.8245 -2.1188 H 0 0 0 0 0 0 0.4891 -1.3604 -2.4902 H 0 0 0 0 0 0 2.0636 -2.5536 -3.9427 H 0 0 0 0 0 0 0.4292 -2.8799 -4.4550 H 0 0 0 0 0 0 1.8304 -4.9654 -4.3979 H 0 0 0 0 0 0 0.4435 -5.0811 -3.3422 H 0 0 0 0 0 0 3.3110 -4.4188 -2.5097 H 0 0 0 0 0 0 2.4468 -5.8847 -2.1418 H 0 0 0 0 0 0 2.4655 -4.3253 -0.1936 H 0 0 0 0 0 0 0.8306 -4.6584 -0.7221 H 0 0 0 0 0 0 -2.0605 0.0237 -0.3899 H 0 0 0 0 0 0 4.9063 -3.7230 1.3950 H 0 0 0 0 0 0 5.6186 -6.0391 1.1544 H 0 0 0 0 0 0 6.7410 -5.2944 -2.9493 H 0 0 0 0 0 0 6.0202 -2.9394 -2.7152 H 0 0 0 0 0 0 7.3522 -7.6501 0.7327 H 0 0 0 0 0 0 5.7133 -8.2326 0.3525 H 0 0 0 0 0 0 7.1198 -8.9871 -0.3869 H 0 0 0 0 0 0 1.5169 -2.7083 -1.1935 N 0 3 0 0 0 0 2.4087 -2.2922 -1.4235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 8 2 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 57 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 57 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 57 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04333585 > 26.7944 > 0.000117659 > 1 > ZINC04333585-3646 $$$$ ZINC04333895 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.1891 2.0420 2.4501 C 0 0 0 0 0 0 0.6840 1.1143 1.5813 C 0 0 0 0 0 0 -1.2664 -0.1890 0.6742 C 0 0 0 0 0 0 -1.0740 -1.3767 1.6324 C 0 0 0 0 0 0 -0.1607 1.5278 -0.7288 C 0 0 0 0 0 0 1.1460 1.7266 -1.5348 C 0 0 0 0 0 0 1.3898 3.1288 -1.8104 N 0 0 0 0 0 0 1.5651 3.7431 -3.0276 C 0 0 0 0 0 0 1.5290 3.2356 -4.3255 C 0 0 0 0 0 0 1.7535 4.1656 -5.3667 C 0 0 0 0 0 0 2.0011 5.5334 -5.1051 C 0 0 0 0 0 0 2.0378 6.0395 -3.7864 C 0 0 0 0 0 0 1.8163 5.1119 -2.7785 C 0 0 0 0 0 0 1.7803 5.2265 -1.4320 N 0 0 0 0 0 0 1.5467 4.0525 -0.8517 C 0 0 0 0 0 0 1.5264 4.1501 0.4425 N 0 0 0 0 0 0 1.7797 5.5347 0.6711 C 0 0 0 0 0 0 1.9393 6.2335 -0.5164 C 0 0 0 0 0 0 1.8479 6.0676 2.0435 C 0 0 0 0 0 0 1.7062 7.4498 2.2817 C 0 0 0 0 0 0 1.7703 7.9654 3.5920 C 0 0 0 0 0 0 1.9828 7.0972 4.6911 C 0 0 0 0 0 0 2.1298 5.7175 4.4490 C 0 0 0 0 0 0 2.0646 5.2066 3.1383 C 0 0 0 0 0 0 2.0584 7.5081 6.0023 O 0 0 0 0 0 0 1.9449 8.8969 6.2800 C 0 0 0 0 0 0 0.3975 2.4364 3.2805 H 0 0 0 0 0 0 -0.5564 2.9057 1.8950 H 0 0 0 0 0 0 -1.0442 1.5281 2.8884 H 0 0 0 0 0 0 1.0521 0.2958 2.2006 H 0 0 0 0 0 0 1.5820 1.6505 1.2734 H 0 0 0 0 0 0 -2.0260 0.4926 1.0609 H 0 0 0 0 0 0 -1.6700 -0.5844 -0.2596 H 0 0 0 0 0 0 -0.3156 -2.0728 1.2718 H 0 0 0 0 0 0 -0.7943 -1.0583 2.6372 H 0 0 0 0 0 0 -2.0043 -1.9384 1.7319 H 0 0 0 0 0 0 -0.9239 1.1904 -1.4316 H 0 0 0 0 0 0 -0.5506 2.4665 -0.3328 H 0 0 0 0 0 0 2.0179 1.3606 -0.9910 H 0 0 0 0 0 0 1.1117 1.1650 -2.4684 H 0 0 0 0 0 0 1.3433 2.1946 -4.5409 H 0 0 0 0 0 0 1.7372 3.8223 -6.3929 H 0 0 0 0 0 0 2.1687 6.2092 -5.9322 H 0 0 0 0 0 0 2.2280 7.0790 -3.5689 H 0 0 0 0 0 0 2.1467 7.2656 -0.7720 H 0 0 0 0 0 0 1.5399 8.1179 1.4512 H 0 0 0 0 0 0 1.6526 9.0298 3.7254 H 0 0 0 0 0 0 2.2994 5.0478 5.2792 H 0 0 0 0 0 0 2.1908 4.1503 2.9642 H 0 0 0 0 0 0 2.7362 9.4677 5.7922 H 0 0 0 0 0 0 0.9741 9.2876 5.9720 H 0 0 0 0 0 0 2.0381 9.0578 7.3541 H 0 0 0 0 0 0 -0.0044 0.5474 0.3810 N 0 3 0 0 0 0 0.6310 -0.1474 0.0150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 53 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04333895 > 52.3699 > 6.20499e-05 > 1 > ZINC04333895-3647 $$$$ ZINC04333961 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -8.5030 6.4370 1.1306 C 0 0 0 0 0 0 -7.1737 5.7661 0.8498 C 0 0 0 0 0 0 -6.0618 6.0251 1.6753 C 0 0 0 0 0 0 -4.8304 5.3927 1.4189 C 0 0 0 0 0 0 -4.6926 4.4956 0.3375 C 0 0 0 0 0 0 -5.8122 4.2401 -0.4829 C 0 0 0 0 0 0 -7.0458 4.8705 -0.2302 C 0 0 0 0 0 0 -3.4091 3.8282 0.0773 C 0 0 0 0 0 0 -3.0108 2.4445 0.2540 C 0 0 0 0 0 0 -1.7232 2.4145 -0.1423 N 0 0 0 0 0 0 -0.7662 1.4844 -0.2292 C 0 0 0 0 0 0 -0.6497 0.1212 0.0331 C 0 0 0 0 0 0 0.6091 -0.4718 -0.2134 C 0 0 0 0 0 0 1.7042 0.2730 -0.7014 C 0 0 0 0 0 0 1.5658 1.6496 -0.9597 C 0 0 0 0 0 0 0.3236 2.2680 -0.7245 C 0 0 0 0 0 0 -0.0379 3.6152 -0.9112 N 0 0 0 0 0 0 -1.2967 3.6421 -0.5331 C 0 0 0 0 0 0 -2.3201 4.5092 -0.4207 N 0 0 0 0 0 0 -2.2114 5.9294 -0.7304 C 0 0 0 0 0 0 -1.8235 6.1636 -2.2018 C 0 0 0 0 0 0 -1.4425 7.6224 -2.4960 C 0 0 0 0 0 0 0.6074 7.3794 -3.8754 C 0 0 0 0 0 0 1.1892 7.5309 -5.2921 C 0 0 0 0 0 0 0.9909 8.8692 -5.7282 O 0 0 0 0 0 0 -0.3807 9.2291 -5.8133 C 0 0 0 0 0 0 -1.0121 9.1290 -4.4118 C 0 0 0 0 0 0 -8.3582 7.4178 1.5848 H 0 0 0 0 0 0 -9.0747 6.5743 0.2122 H 0 0 0 0 0 0 -9.0952 5.8280 1.8142 H 0 0 0 0 0 0 -6.1511 6.7047 2.5115 H 0 0 0 0 0 0 -3.9853 5.5973 2.0615 H 0 0 0 0 0 0 -5.7316 3.5578 -1.3171 H 0 0 0 0 0 0 -7.8953 4.6611 -0.8654 H 0 0 0 0 0 0 -3.5215 1.5593 0.6121 H 0 0 0 0 0 0 -1.4711 -0.4697 0.4096 H 0 0 0 0 0 0 0.7380 -1.5270 -0.0196 H 0 0 0 0 0 0 2.6526 -0.2139 -0.8746 H 0 0 0 0 0 0 2.3989 2.2273 -1.3289 H 0 0 0 0 0 0 -3.1414 6.4474 -0.4990 H 0 0 0 0 0 0 -1.4485 6.3428 -0.0683 H 0 0 0 0 0 0 -0.9837 5.5173 -2.4496 H 0 0 0 0 0 0 -2.6440 5.8466 -2.8470 H 0 0 0 0 0 0 -2.3464 8.2300 -2.4215 H 0 0 0 0 0 0 -0.7568 8.0040 -1.7365 H 0 0 0 0 0 0 1.1757 8.0041 -3.1833 H 0 0 0 0 0 0 0.7431 6.3493 -3.5432 H 0 0 0 0 0 0 0.7255 6.8303 -5.9889 H 0 0 0 0 0 0 2.2581 7.3135 -5.2867 H 0 0 0 0 0 0 -0.8976 8.5869 -6.5287 H 0 0 0 0 0 0 -0.4566 10.2499 -6.1900 H 0 0 0 0 0 0 -2.0742 9.3728 -4.4732 H 0 0 0 0 0 0 -0.5554 9.8689 -3.7511 H 0 0 0 0 0 0 -0.8297 7.7686 -3.8427 N 0 3 0 0 0 0 -1.3260 7.1300 -4.4502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04333961 > 72.5492 > 8.26484e-05 > 1 > ZINC04333961-3648 $$$$ ZINC04335338 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.1053 -7.2905 -4.6661 C 0 0 0 0 0 0 1.7645 -6.6444 -5.7281 C 0 0 0 0 0 0 1.8436 -5.2383 -5.7577 C 0 0 0 0 0 0 1.2646 -4.4624 -4.7271 C 0 0 0 0 0 0 0.6040 -5.1235 -3.6621 C 0 0 0 0 0 0 0.5256 -6.5302 -3.6336 C 0 0 0 0 0 0 1.3679 -2.9775 -4.7929 C 0 0 0 0 0 0 1.9510 -2.3659 -5.6878 O 0 0 0 0 0 0 0.7531 -2.3557 -3.7669 O 0 0 0 0 0 0 0.7772 -0.9414 -3.7159 C 0 0 0 0 0 0 0.0594 -0.5001 -2.4334 C 0 0 1 0 0 0 0.4191 -1.0955 -1.5918 H 0 0 0 0 0 0 0.2369 1.0013 -2.1417 C 0 0 0 0 0 0 -0.4449 1.1347 0.2517 C 0 0 0 0 0 0 -1.6229 1.4700 1.1802 C 0 0 0 0 0 0 -2.0845 2.8451 0.9866 N 0 0 0 0 0 0 -2.3790 3.2089 -0.4000 C 0 0 0 0 0 0 -1.2122 2.8569 -1.3398 C 0 0 0 0 0 0 -2.3878 3.6600 2.0283 C 0 0 0 0 0 0 -3.5301 4.4936 1.9855 C 0 0 0 0 0 0 -3.8431 5.3402 3.0666 C 0 0 0 0 0 0 -3.0165 5.3669 4.2045 C 0 0 0 0 0 0 -1.8768 4.5443 4.2588 C 0 0 0 0 0 0 -1.5650 3.6963 3.1784 C 0 0 0 0 0 0 -1.3341 -0.7032 -2.5939 O 0 0 0 0 0 0 1.0455 -8.3696 -4.6446 H 0 0 0 0 0 0 2.2104 -7.2278 -6.5214 H 0 0 0 0 0 0 2.3539 -4.7576 -6.5815 H 0 0 0 0 0 0 0.1517 -4.5673 -2.8552 H 0 0 0 0 0 0 0.0211 -7.0304 -2.8191 H 0 0 0 0 0 0 0.3078 -0.5121 -4.6031 H 0 0 0 0 0 0 1.8155 -0.6047 -3.6976 H 0 0 0 0 0 0 0.0981 1.5477 -3.0769 H 0 0 0 0 0 0 1.2484 1.2289 -1.8000 H 0 0 0 0 0 0 -0.1926 0.0796 0.3629 H 0 0 0 0 0 0 0.4351 1.7051 0.5549 H 0 0 0 0 0 0 -2.4602 0.7996 0.9772 H 0 0 0 0 0 0 -1.3446 1.2770 2.2171 H 0 0 0 0 0 0 -2.5818 4.2786 -0.4829 H 0 0 0 0 0 0 -3.2910 2.6966 -0.7123 H 0 0 0 0 0 0 -0.3692 3.5218 -1.1422 H 0 0 0 0 0 0 -1.5203 3.0334 -2.3718 H 0 0 0 0 0 0 -4.1953 4.4848 1.1353 H 0 0 0 0 0 0 -4.7220 5.9678 3.0255 H 0 0 0 0 0 0 -3.2572 6.0169 5.0346 H 0 0 0 0 0 0 -1.2394 4.5671 5.1313 H 0 0 0 0 0 0 -0.6736 3.0921 3.2464 H 0 0 0 0 0 0 -1.4630 -1.5718 -2.9682 H 0 0 0 0 0 0 -0.7822 1.4476 -1.1601 N 0 3 0 0 0 0 -1.5806 0.8664 -1.4028 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04335338 > 11_R_25_10_13_12 > 40.2468 > 5.72526e-05 > 1 > 11_R_25_10_13_12 > 11_R_25_10_13_12 > ZINC04335338-3649 $$$$ ZINC04336345 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.9607 -2.2023 -4.9459 C 0 0 0 0 0 0 4.7557 -0.9408 -5.5334 C 0 0 0 0 0 0 3.5973 -0.2006 -5.2271 C 0 0 0 0 0 0 2.6304 -0.7117 -4.3306 C 0 0 0 0 0 0 2.8519 -1.9775 -3.7432 C 0 0 0 0 0 0 4.0083 -2.7209 -4.0500 C 0 0 0 0 0 0 1.4207 0.0590 -4.0077 C 0 0 0 0 0 0 0.9754 0.3016 -2.6911 C 0 0 0 0 0 0 -0.2006 1.0509 -2.4619 C 0 0 0 0 0 0 -0.9176 1.5402 -3.5927 C 0 0 0 0 0 0 -2.1082 2.2999 -3.4677 C 0 0 0 0 0 0 -2.7877 2.7622 -4.6147 C 0 0 0 0 0 0 -2.2924 2.4759 -5.9008 C 0 0 0 0 0 0 -1.1095 1.7241 -6.0437 C 0 0 0 0 0 0 -0.4258 1.2602 -4.9003 C 0 0 0 0 0 0 -0.6270 1.2931 -1.1938 N 0 0 0 0 0 0 0.0056 0.8887 0.0602 C 0 0 0 0 0 0 -0.7429 1.4270 1.3036 C 0 0 0 0 0 0 -0.2097 -0.3595 2.9585 C 0 0 0 0 0 0 0.5970 -0.6889 4.2272 C 0 0 0 0 0 0 0.1813 0.2115 5.3976 C 0 0 0 0 0 0 0.2828 1.6875 4.9922 C 0 0 0 0 0 0 -0.5170 1.9667 3.7074 C 0 0 0 0 0 0 5.8493 -2.7724 -5.1832 H 0 0 0 0 0 0 5.4931 -0.5432 -6.2181 H 0 0 0 0 0 0 3.4708 0.7721 -5.6809 H 0 0 0 0 0 0 2.1279 -2.4002 -3.0616 H 0 0 0 0 0 0 4.1678 -3.6934 -3.6040 H 0 0 0 0 0 0 1.5667 -0.0945 -1.8794 H 0 0 0 0 0 0 -2.5265 2.5454 -2.5051 H 0 0 0 0 0 0 -3.6986 3.3425 -4.5161 H 0 0 0 0 0 0 -2.8223 2.8351 -6.7758 H 0 0 0 0 0 0 -0.7548 1.5213 -7.0462 H 0 0 0 0 0 0 -1.5012 1.7971 -1.1199 H 0 0 0 0 0 0 0.0489 -0.2013 0.0788 H 0 0 0 0 0 0 1.0356 1.2512 0.0634 H 0 0 0 0 0 0 -0.7971 2.5143 1.2185 H 0 0 0 0 0 0 -1.7746 1.0689 1.3190 H 0 0 0 0 0 0 -1.2618 -0.6068 3.1166 H 0 0 0 0 0 0 0.1411 -0.9997 2.1489 H 0 0 0 0 0 0 1.6660 -0.5761 4.0368 H 0 0 0 0 0 0 0.4506 -1.7357 4.5013 H 0 0 0 0 0 0 0.8106 0.0148 6.2682 H 0 0 0 0 0 0 -0.8403 -0.0219 5.7041 H 0 0 0 0 0 0 1.3303 1.9617 4.8537 H 0 0 0 0 0 0 -0.0858 2.3171 5.8049 H 0 0 0 0 0 0 -0.3845 3.0150 3.4326 H 0 0 0 0 0 0 -1.5835 1.8260 3.8964 H 0 0 0 0 0 0 0.7061 0.5433 -5.0423 N 0 3 0 0 0 0 1.0472 0.3359 -5.9827 H 0 0 0 0 0 0 -0.0785 1.0803 2.5918 N 0 3 0 0 0 0 0.9089 1.2647 2.4769 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 49 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 51 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC04336345 > 131.206 > 8.9402e-05 > 1 > ZINC04336345-3650 $$$$ ZINC04336351 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 7.6319 -4.0519 -1.2152 C 0 0 0 0 0 0 7.3626 -2.9398 -0.2190 C 0 0 0 0 0 0 6.1753 -2.1779 -0.2420 C 0 0 0 0 0 0 5.9695 -1.1576 0.7142 C 0 0 0 0 0 0 6.9915 -0.9193 1.6787 C 0 0 0 0 0 0 6.8883 0.1042 2.6520 C 0 0 0 0 0 0 7.9218 0.3099 3.5903 C 0 0 0 0 0 0 9.0737 -0.4993 3.5673 C 0 0 0 0 0 0 9.1976 -1.5145 2.5977 C 0 0 0 0 0 0 8.1679 -1.7213 1.6563 C 0 0 0 0 0 0 4.8056 -0.4510 0.6946 N 0 0 0 0 0 0 4.3226 0.1445 -0.5570 C 0 0 0 0 0 0 3.3462 1.3154 -0.3252 C 0 0 0 0 0 0 2.7840 0.4290 1.9036 C 0 0 0 0 0 0 3.7746 -0.7384 1.6994 C 0 0 0 0 0 0 1.1605 1.9105 0.7167 C 0 0 0 0 0 0 -0.0308 1.3182 -0.0456 C 0 0 0 0 0 0 0.1152 0.1943 -0.5351 O 0 0 0 0 0 0 -1.2784 2.1200 -0.1508 C 0 0 0 0 0 0 -1.4104 3.3989 0.4434 C 0 0 0 0 0 0 -2.6122 4.1253 0.3190 C 0 0 0 0 0 0 -3.7065 3.5883 -0.4010 C 0 0 0 0 0 0 -3.5713 2.3171 -0.9888 C 0 0 0 0 0 0 -2.3736 1.5880 -0.8673 C 0 0 0 0 0 0 -4.9138 4.2258 -0.5729 O 0 0 0 0 0 0 -5.0920 5.5095 0.0087 C 0 0 0 0 0 0 7.7342 -5.0118 -0.7065 H 0 0 0 0 0 0 6.8204 -4.1455 -1.9382 H 0 0 0 0 0 0 8.5502 -3.8605 -1.7726 H 0 0 0 0 0 0 5.4239 -2.4005 -0.9871 H 0 0 0 0 0 0 6.0246 0.7492 2.6811 H 0 0 0 0 0 0 7.8419 1.0952 4.3338 H 0 0 0 0 0 0 9.8642 -0.3345 4.2908 H 0 0 0 0 0 0 10.0991 -2.1137 2.6021 H 0 0 0 0 0 0 3.8298 -0.6282 -1.1508 H 0 0 0 0 0 0 5.1702 0.4926 -1.1522 H 0 0 0 0 0 0 2.9248 1.6311 -1.2820 H 0 0 0 0 0 0 3.8835 2.1749 0.0810 H 0 0 0 0 0 0 3.2772 1.2489 2.4296 H 0 0 0 0 0 0 1.9601 0.0979 2.5394 H 0 0 0 0 0 0 3.2289 -1.6301 1.3829 H 0 0 0 0 0 0 4.2343 -0.9981 2.6555 H 0 0 0 0 0 0 1.4406 2.8742 0.2890 H 0 0 0 0 0 0 0.8703 2.0702 1.7560 H 0 0 0 0 0 0 -0.6110 3.8575 1.0048 H 0 0 0 0 0 0 -2.6771 5.0974 0.7853 H 0 0 0 0 0 0 -4.4030 1.8997 -1.5399 H 0 0 0 0 0 0 -2.3123 0.6140 -1.3341 H 0 0 0 0 0 0 -4.9936 5.4732 1.0944 H 0 0 0 0 0 0 -4.3831 6.2332 -0.3959 H 0 0 0 0 0 0 -6.0953 5.8705 -0.2182 H 0 0 0 0 0 0 8.2973 -2.6847 0.7205 N 0 3 0 0 0 0 9.1502 -3.2482 0.7213 H 0 0 0 0 0 0 2.2628 0.9196 0.6058 N 0 3 0 0 0 0 1.7798 0.1382 0.1623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 52 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 54 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 54 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC04336351 > 134.193 > 6.68699e-05 > 1 > ZINC04336351-3651 $$$$ ZINC04336352 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.9618 -9.2353 1.0846 C 0 0 0 0 0 0 0.1152 -8.4478 0.1025 C 0 0 0 0 0 0 0.0202 -7.0407 0.1476 C 0 0 0 0 0 0 -0.7765 -6.3537 -0.7962 C 0 0 0 0 0 0 -1.4801 -7.1190 -1.7712 C 0 0 0 0 0 0 -2.3293 -6.5200 -2.7333 C 0 0 0 0 0 0 -3.0101 -7.3115 -3.6826 C 0 0 0 0 0 0 -2.8564 -8.7110 -3.6818 C 0 0 0 0 0 0 -2.0245 -9.3241 -2.7236 C 0 0 0 0 0 0 -1.3447 -8.5364 -1.7712 C 0 0 0 0 0 0 -0.8343 -4.9938 -0.7551 N 0 0 0 0 0 0 -1.1194 -4.3026 0.5078 C 0 0 0 0 0 0 -1.6799 -2.8812 0.2985 C 0 0 0 0 0 0 -0.6399 -2.7811 -1.9330 C 0 0 0 0 0 0 -0.0897 -4.2128 -1.7505 C 0 0 0 0 0 0 -1.1632 -0.6641 -0.7167 C 0 0 0 0 0 0 -0.0718 0.0920 0.0502 C 0 0 0 0 0 0 0.8483 -0.5773 0.5292 O 0 0 0 0 0 0 -0.1828 1.5692 0.1705 C 0 0 0 0 0 0 -1.2511 2.2954 -0.4134 C 0 0 0 0 0 0 -1.3181 3.6959 -0.2754 C 0 0 0 0 0 0 -0.3237 4.3842 0.4432 C 0 0 0 0 0 0 0.7408 3.6730 1.0253 C 0 0 0 0 0 0 0.8112 2.2732 0.8896 C 0 0 0 0 0 0 1.7523 -9.7797 0.5656 H 0 0 0 0 0 0 1.4367 -8.5808 1.8168 H 0 0 0 0 0 0 0.3525 -9.9561 1.6322 H 0 0 0 0 0 0 0.5791 -6.5013 0.9001 H 0 0 0 0 0 0 -2.4783 -5.4521 -2.7453 H 0 0 0 0 0 0 -3.6612 -6.8513 -4.4174 H 0 0 0 0 0 0 -3.3836 -9.3128 -4.4136 H 0 0 0 0 0 0 -1.9342 -10.4026 -2.7450 H 0 0 0 0 0 0 -0.2023 -4.2490 1.0981 H 0 0 0 0 0 0 -1.8286 -4.8878 1.0979 H 0 0 0 0 0 0 -1.7511 -2.3736 1.2628 H 0 0 0 0 0 0 -2.6933 -2.9352 -0.1044 H 0 0 0 0 0 0 -1.5973 -2.8137 -2.4568 H 0 0 0 0 0 0 0.0437 -2.2077 -2.5627 H 0 0 0 0 0 0 0.9550 -4.1659 -1.4355 H 0 0 0 0 0 0 -0.0843 -4.7270 -2.7140 H 0 0 0 0 0 0 -2.1420 -0.4563 -0.2823 H 0 0 0 0 0 0 -1.1699 -0.3200 -1.7519 H 0 0 0 0 0 0 -2.0373 1.8146 -0.9752 H 0 0 0 0 0 0 -2.1325 4.2515 -0.7205 H 0 0 0 0 0 0 -0.3761 5.4596 0.5481 H 0 0 0 0 0 0 1.5045 4.2050 1.5766 H 0 0 0 0 0 0 1.6406 1.7495 1.3463 H 0 0 0 0 0 0 -0.5610 -9.1289 -0.8463 N 0 3 0 0 0 0 -0.4786 -10.1476 -0.8633 H 0 0 0 0 0 0 -0.8173 -2.1065 -0.6252 N 0 3 0 0 0 0 0.1013 -2.0603 -0.1842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 48 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 50 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC04336352 > 132.592 > 7.97869e-05 > 1 > ZINC04336352-3652 $$$$ ZINC04339095 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.3136 -10.4059 -2.6917 C 0 0 0 0 0 0 -6.2658 -10.1696 -1.7834 C 0 0 0 0 0 0 -5.7129 -8.8800 -1.6619 C 0 0 0 0 0 0 -6.1995 -7.8090 -2.4476 C 0 0 0 0 0 0 -7.2518 -8.0606 -3.3592 C 0 0 0 0 0 0 -7.8060 -9.3497 -3.4794 C 0 0 0 0 0 0 -5.6645 -6.5671 -2.3328 N 0 0 0 0 0 0 -5.5514 -5.6639 -3.4780 C 0 0 0 0 0 0 -4.2031 -4.9226 -3.4875 C 0 0 0 0 0 0 -3.9836 -5.2484 -1.0647 C 0 0 0 0 0 0 -5.3357 -5.9794 -1.0335 C 0 0 0 0 0 0 -2.6937 -3.4503 -2.2017 C 0 0 0 0 0 0 -2.6635 -2.3659 -1.1059 C 0 0 0 0 0 0 -1.3740 -1.5310 -1.1639 C 0 0 0 0 0 0 -1.2489 -0.5105 -0.0201 C 0 0 0 0 0 0 0.1001 0.1289 -0.0009 C 0 0 0 0 0 0 0.2884 1.4131 -0.3514 N 0 0 0 0 0 0 -0.4302 2.0629 -0.6241 H 0 0 0 0 0 0 1.6440 1.6674 -0.2291 C 0 0 0 0 0 0 2.4508 2.7987 -0.4403 C 0 0 0 0 0 0 3.8380 2.6970 -0.2119 C 0 0 0 0 0 0 4.3989 1.4763 0.2211 C 0 0 0 0 0 0 3.5785 0.3463 0.4298 C 0 0 0 0 0 0 2.1888 0.4239 0.2090 C 0 0 0 0 0 0 1.1988 -0.5372 0.3415 N 0 0 0 0 0 0 -7.7391 -11.3958 -2.7840 H 0 0 0 0 0 0 -5.8839 -10.9817 -1.1811 H 0 0 0 0 0 0 -4.8978 -8.7394 -0.9689 H 0 0 0 0 0 0 -7.6644 -7.2694 -3.9668 H 0 0 0 0 0 0 -8.6139 -9.5290 -4.1745 H 0 0 0 0 0 0 -6.3813 -4.9553 -3.4516 H 0 0 0 0 0 0 -5.6494 -6.2187 -4.4135 H 0 0 0 0 0 0 -4.2078 -4.1854 -4.2924 H 0 0 0 0 0 0 -3.3999 -5.6276 -3.7123 H 0 0 0 0 0 0 -3.1766 -5.9751 -1.1784 H 0 0 0 0 0 0 -3.8289 -4.7584 -0.1035 H 0 0 0 0 0 0 -6.1320 -5.2823 -0.7662 H 0 0 0 0 0 0 -5.3311 -6.7271 -0.2393 H 0 0 0 0 0 0 -2.6056 -2.9497 -3.1680 H 0 0 0 0 0 0 -1.8220 -4.1033 -2.1204 H 0 0 0 0 0 0 -2.7293 -2.8184 -0.1161 H 0 0 0 0 0 0 -3.5249 -1.7032 -1.2041 H 0 0 0 0 0 0 -1.2916 -1.0121 -2.1201 H 0 0 0 0 0 0 -0.5165 -2.2054 -1.1124 H 0 0 0 0 0 0 -1.3952 -1.0008 0.9435 H 0 0 0 0 0 0 -2.0189 0.2576 -0.1000 H 0 0 0 0 0 0 2.0239 3.7338 -0.7694 H 0 0 0 0 0 0 4.4776 3.5566 -0.3662 H 0 0 0 0 0 0 5.4642 1.4073 0.3964 H 0 0 0 0 0 0 4.0051 -0.5863 0.7636 H 0 0 0 0 0 0 -3.9363 -4.2665 -2.1810 N 0 3 0 0 0 0 -4.7140 -3.6389 -2.0376 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 51 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04339095 > 43.8644 > 6.01802e-05 > 1 > ZINC04339095-3653 $$$$ ZINC04339275 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.7827 -4.8811 -1.2356 C 0 0 0 0 0 0 -3.6879 -4.9185 -0.1569 C 0 0 0 0 0 0 -2.0260 -3.5572 1.0569 C 0 0 0 0 0 0 -1.1483 -2.2873 1.0280 C 0 0 0 0 0 0 -0.3207 -2.1984 -0.1773 N 0 0 0 0 0 0 -0.9803 -2.4959 -1.4510 C 0 0 0 0 0 0 -1.8622 -3.7619 -1.3877 C 0 0 0 0 0 0 0.9560 -1.7255 -0.1310 C 0 0 0 0 0 0 1.1804 -0.3177 -0.2326 C 0 0 0 0 0 0 0.1096 0.5993 -0.3803 C 0 0 0 0 0 0 0.3485 1.9810 -0.4787 C 0 0 0 0 0 0 1.6620 2.4811 -0.4323 C 0 0 0 0 0 0 1.8764 3.8710 -0.5330 C 0 0 0 0 0 0 3.1825 4.3896 -0.4886 C 0 0 0 0 0 0 4.2778 3.5206 -0.3434 C 0 0 0 0 0 0 4.0709 2.1314 -0.2422 C 0 0 0 0 0 0 2.7585 1.5927 -0.2854 C 0 0 0 0 0 0 2.5072 0.1982 -0.1867 C 0 0 0 0 0 0 3.3715 -2.0061 0.0532 C 0 0 0 0 0 0 2.0830 -2.5966 0.0161 C 0 0 0 0 0 0 1.9875 -4.0964 0.1339 C 0 0 0 0 0 0 0.9342 -4.7349 0.1204 O 0 0 0 0 0 0 3.1931 -4.6838 0.2581 O 0 0 0 0 0 0 3.2870 -6.0974 0.3804 C 0 0 0 0 0 0 4.7596 -6.4962 0.5058 C 0 0 0 0 0 0 -5.4783 -5.7109 -1.0964 H 0 0 0 0 0 0 -5.3712 -3.9636 -1.1894 H 0 0 0 0 0 0 -4.3837 -4.9796 -2.2453 H 0 0 0 0 0 0 -3.1161 -5.8462 -0.2282 H 0 0 0 0 0 0 -4.1855 -4.9443 0.8148 H 0 0 0 0 0 0 -1.4062 -4.4362 1.2425 H 0 0 0 0 0 0 -2.7200 -3.4909 1.8972 H 0 0 0 0 0 0 -0.5169 -2.2636 1.9189 H 0 0 0 0 0 0 -1.7812 -1.3997 1.0844 H 0 0 0 0 0 0 -1.5890 -1.6367 -1.7387 H 0 0 0 0 0 0 -0.2349 -2.6139 -2.2406 H 0 0 0 0 0 0 -1.2331 -4.6526 -1.3423 H 0 0 0 0 0 0 -2.4292 -3.8380 -2.3161 H 0 0 0 0 0 0 -0.9167 0.2682 -0.4217 H 0 0 0 0 0 0 -0.4849 2.6628 -0.5910 H 0 0 0 0 0 0 1.0441 4.5528 -0.6451 H 0 0 0 0 0 0 3.3441 5.4567 -0.5662 H 0 0 0 0 0 0 5.2796 3.9286 -0.3102 H 0 0 0 0 0 0 4.9488 1.5143 -0.1325 H 0 0 0 0 0 0 4.2939 -2.5651 0.1609 H 0 0 0 0 0 0 2.7323 -6.4336 1.2579 H 0 0 0 0 0 0 2.8422 -6.5779 -0.4926 H 0 0 0 0 0 0 5.3313 -6.1906 -0.3710 H 0 0 0 0 0 0 5.2210 -6.0460 1.3852 H 0 0 0 0 0 0 4.8592 -7.5782 0.6012 H 0 0 0 0 0 0 -2.7758 -3.7435 -0.2133 N 0 3 0 0 0 0 -3.3620 -2.9266 -0.3116 H 0 0 0 0 0 0 3.5295 -0.6708 -0.0467 N 0 3 0 0 0 0 4.4753 -0.2820 -0.0158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 51 1 0 0 0 8 20 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 53 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC04339275 > 137.795 > 6.39914e-05 > 1 > ZINC04339275-3654 $$$$ ZINC04339515 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.3428 2.8044 8.9375 C 0 0 0 0 0 0 5.6974 4.0767 8.3683 C 0 0 0 0 0 0 6.3752 5.3457 8.9059 C 0 0 0 0 0 0 5.6761 4.0594 6.8453 C 0 0 0 0 0 0 4.4485 4.0818 6.1521 C 0 0 0 0 0 0 4.4264 4.0765 4.7437 C 0 0 0 0 0 0 5.6316 4.0601 4.0048 C 0 0 0 0 0 0 6.8564 4.0350 4.7033 C 0 0 0 0 0 0 6.8803 4.0347 6.1109 C 0 0 0 0 0 0 5.6570 4.0223 2.5333 C 0 0 0 0 0 0 4.7030 3.5199 1.7266 C 0 0 0 0 0 0 4.7661 3.5276 0.2564 C 0 0 0 0 0 0 5.6363 3.9987 -0.4711 O 0 0 0 0 0 0 3.5558 2.8111 -0.1297 C 0 0 0 0 0 0 3.0551 2.4682 -1.3963 C 0 0 0 0 0 0 1.8485 1.7336 -1.4507 C 0 0 0 0 0 0 1.1744 1.3624 -0.2596 C 0 0 0 0 0 0 1.6928 1.7329 1.0074 C 0 0 0 0 0 0 2.8962 2.4594 1.0428 C 0 0 0 0 0 0 3.5677 2.8757 2.1597 O 0 0 0 0 0 0 0.9929 1.3691 2.3064 C 0 0 0 0 0 0 1.2389 0.0677 4.3832 C 0 0 0 0 0 0 1.4167 -1.0700 2.2087 C 0 0 0 0 0 0 0.0308 0.6220 -0.3288 O 0 0 0 0 0 0 7.3901 2.7178 8.6469 H 0 0 0 0 0 0 6.3040 2.7992 10.0273 H 0 0 0 0 0 0 5.8256 1.9115 8.5861 H 0 0 0 0 0 0 4.6636 4.0956 8.7166 H 0 0 0 0 0 0 5.8799 6.2421 8.5311 H 0 0 0 0 0 0 6.3367 5.3814 9.9950 H 0 0 0 0 0 0 7.4238 5.4006 8.6125 H 0 0 0 0 0 0 3.5186 4.1194 6.7004 H 0 0 0 0 0 0 3.4730 4.1230 4.2417 H 0 0 0 0 0 0 7.7923 4.0158 4.1627 H 0 0 0 0 0 0 7.8306 4.0221 6.6253 H 0 0 0 0 0 0 6.5163 4.4894 2.0692 H 0 0 0 0 0 0 3.5846 2.7531 -2.2957 H 0 0 0 0 0 0 1.4553 1.4534 -2.4185 H 0 0 0 0 0 0 1.0560 2.2380 2.9641 H 0 0 0 0 0 0 -0.0719 1.1938 2.1430 H 0 0 0 0 0 0 0.1674 -0.1124 4.4885 H 0 0 0 0 0 0 1.7688 -0.7586 4.8599 H 0 0 0 0 0 0 1.4866 0.9742 4.9384 H 0 0 0 0 0 0 1.8370 -1.0126 1.2038 H 0 0 0 0 0 0 1.9033 -1.9080 2.7102 H 0 0 0 0 0 0 0.3547 -1.3034 2.1137 H 0 0 0 0 0 0 -0.3124 0.5335 -1.2106 H 0 0 0 0 0 0 1.6248 0.1945 2.9580 N 0 3 0 0 0 0 2.6192 0.3809 2.9468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 48 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 48 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 48 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04339515 > 39.3366 > 5.07169e-05 > 1 > ZINC04339515-3655 $$$$ ZINC04339578 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.6561 3.4981 8.3733 C 0 0 0 0 0 0 5.6475 3.5636 6.8595 C 0 0 0 0 0 0 6.8571 3.4726 6.1434 C 0 0 0 0 0 0 6.8549 3.5520 4.7377 C 0 0 0 0 0 0 5.6476 3.7245 4.0286 C 0 0 0 0 0 0 4.4365 3.8097 4.7540 C 0 0 0 0 0 0 4.4365 3.7358 6.1607 C 0 0 0 0 0 0 5.6918 3.7606 2.5574 C 0 0 0 0 0 0 4.7106 3.3783 1.7184 C 0 0 0 0 0 0 4.7930 3.4450 0.2503 C 0 0 0 0 0 0 5.7060 3.8787 -0.4472 O 0 0 0 0 0 0 3.5379 2.8372 -0.1783 C 0 0 0 0 0 0 3.0318 2.5771 -1.4625 C 0 0 0 0 0 0 1.7781 1.9302 -1.5579 C 0 0 0 0 0 0 1.0630 1.5636 -0.3892 C 0 0 0 0 0 0 1.5869 1.8544 0.8958 C 0 0 0 0 0 0 2.8378 2.4910 0.9717 C 0 0 0 0 0 0 3.5226 2.8086 2.1119 O 0 0 0 0 0 0 0.8506 1.4939 2.1749 C 0 0 0 0 0 0 1.2214 -0.9578 2.0946 C 0 0 0 0 0 0 1.9770 -2.1309 2.7444 C 0 0 0 0 0 0 1.6160 -2.2713 4.2295 C 0 0 0 0 0 0 1.8450 -0.9406 4.9590 C 0 0 0 0 0 0 1.0869 0.2070 4.2690 C 0 0 0 0 0 0 -0.1255 0.9033 -0.4975 O 0 0 0 0 0 0 5.8528 4.4862 8.7906 H 0 0 0 0 0 0 4.6988 3.1476 8.7597 H 0 0 0 0 0 0 6.4311 2.8178 8.7282 H 0 0 0 0 0 0 7.7936 3.3484 6.6692 H 0 0 0 0 0 0 7.7935 3.4787 4.2065 H 0 0 0 0 0 0 3.4995 3.9707 4.2449 H 0 0 0 0 0 0 3.5074 3.8290 6.7042 H 0 0 0 0 0 0 6.5935 4.1761 2.1259 H 0 0 0 0 0 0 3.5931 2.8549 -2.3447 H 0 0 0 0 0 0 1.3808 1.7116 -2.5397 H 0 0 0 0 0 0 0.9088 2.3620 2.8338 H 0 0 0 0 0 0 -0.2121 1.3268 1.9911 H 0 0 0 0 0 0 0.1509 -1.1706 2.0658 H 0 0 0 0 0 0 1.5450 -0.8641 1.0570 H 0 0 0 0 0 0 3.0539 -1.9873 2.6383 H 0 0 0 0 0 0 1.7447 -3.0591 2.2187 H 0 0 0 0 0 0 2.2124 -3.0616 4.6896 H 0 0 0 0 0 0 0.5733 -2.5781 4.3318 H 0 0 0 0 0 0 2.9131 -0.7173 4.9949 H 0 0 0 0 0 0 1.5218 -1.0293 5.9981 H 0 0 0 0 0 0 1.3130 1.1425 4.7843 H 0 0 0 0 0 0 0.0098 0.0507 4.3581 H 0 0 0 0 0 0 -0.4589 0.8609 -1.3864 H 0 0 0 0 0 0 1.4617 0.3132 2.8336 N 0 3 0 0 0 0 2.4585 0.4797 2.8127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 49 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04339578 > 54.8925 > 8.29147e-05 > 1 > ZINC04339578-3656 $$$$ ZINC04339667 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.5658 -0.6520 2.9246 C 0 0 0 0 0 0 -4.3145 0.2365 2.8800 C 0 0 2 0 0 0 -3.4621 -0.3980 3.1325 H 0 0 0 0 0 0 -4.3955 1.3659 3.9213 C 0 0 0 0 0 0 -3.1524 2.2623 3.8418 C 0 0 0 0 0 0 -2.9406 2.7960 2.4149 C 0 0 0 0 0 0 -4.0862 0.8229 1.4714 C 0 0 0 0 0 0 -2.5431 2.1345 0.0582 C 0 0 0 0 0 0 -1.0894 2.5632 -0.0436 C 0 0 0 0 0 0 -0.7022 3.9259 -0.1013 C 0 0 0 0 0 0 0.6666 4.2812 -0.2099 C 0 0 0 0 0 0 1.6691 3.2847 -0.2468 C 0 0 0 0 0 0 1.2612 1.9428 -0.1702 C 0 0 0 0 0 0 -0.0790 1.5864 -0.0735 C 0 0 0 0 0 0 -0.2510 0.2329 0.0204 O 0 0 0 0 0 0 1.0023 -0.3319 -0.0108 C 0 0 0 0 0 0 1.2543 -1.6472 0.1295 C 0 0 0 0 0 0 0.2557 -2.7222 0.2542 C 0 0 0 0 0 0 0.6017 -3.8859 0.9738 C 0 0 0 0 0 0 -0.3334 -4.9235 1.1535 C 0 0 0 0 0 0 -1.6281 -4.8067 0.6149 C 0 0 0 0 0 0 -1.9856 -3.6507 -0.1036 C 0 0 0 0 0 0 -1.0504 -2.6117 -0.2783 C 0 0 0 0 0 0 2.0363 0.7071 -0.1449 C 0 0 0 0 0 0 3.2560 0.5723 -0.1942 O 0 0 0 0 0 0 -1.6542 4.8995 -0.0256 O 0 0 0 0 0 0 -6.4706 -0.0904 2.6871 H 0 0 0 0 0 0 -5.4943 -1.4795 2.2173 H 0 0 0 0 0 0 -5.7036 -1.0882 3.9154 H 0 0 0 0 0 0 -4.4864 0.9491 4.9264 H 0 0 0 0 0 0 -5.2937 1.9651 3.7588 H 0 0 0 0 0 0 -2.2731 1.7037 4.1675 H 0 0 0 0 0 0 -3.2537 3.0962 4.5390 H 0 0 0 0 0 0 -2.0214 3.3832 2.3917 H 0 0 0 0 0 0 -3.7495 3.4777 2.1444 H 0 0 0 0 0 0 -4.9560 1.4035 1.1567 H 0 0 0 0 0 0 -3.9796 0.0038 0.7573 H 0 0 0 0 0 0 -3.2193 2.9302 -0.2588 H 0 0 0 0 0 0 -2.6859 1.3182 -0.6519 H 0 0 0 0 0 0 0.9657 5.3195 -0.2556 H 0 0 0 0 0 0 2.7178 3.5404 -0.3203 H 0 0 0 0 0 0 2.2880 -1.9685 0.1106 H 0 0 0 0 0 0 1.5913 -3.9919 1.3961 H 0 0 0 0 0 0 -0.0545 -5.8129 1.7011 H 0 0 0 0 0 0 -2.3407 -5.6094 0.7444 H 0 0 0 0 0 0 -2.9739 -3.5723 -0.5329 H 0 0 0 0 0 0 -1.3386 -1.7485 -0.8573 H 0 0 0 0 0 0 -1.3214 5.7732 -0.1961 H 0 0 0 0 0 0 -2.8725 1.6804 1.4315 N 0 3 1 0 0 0 -2.1019 1.0895 1.7117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 49 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 49 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04339667 > 2_R_7_4_1_3 > 49_S_8_7_6_50 > 56.5429 > 7.78846e-05 > 1 > 2_R_7_4_1_3 > 49_S_8_7_6_50 > 2_R_7_4_1_3 > 49_S_8_7_6_50 > ZINC04339667-3657 $$$$ ZINC04339711 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 8.1426 -4.3629 1.0462 C 0 0 0 0 0 0 7.8186 -3.2902 -0.0042 C 0 0 0 0 0 0 8.1900 -3.7528 -1.4210 C 0 0 0 0 0 0 6.3618 -2.8533 0.0766 C 0 0 0 0 0 0 6.0373 -1.5218 0.4072 C 0 0 0 0 0 0 4.6910 -1.1153 0.4881 C 0 0 0 0 0 0 3.6446 -2.0356 0.2487 C 0 0 0 0 0 0 3.9764 -3.3654 -0.0858 C 0 0 0 0 0 0 5.3212 -3.7728 -0.1704 C 0 0 0 0 0 0 2.2205 -1.6591 0.2923 C 0 0 0 0 0 0 1.6940 -0.4241 0.1780 C 0 0 0 0 0 0 0.2551 -0.1303 0.2555 C 0 0 0 0 0 0 -0.6775 -0.9061 0.4516 O 0 0 0 0 0 0 0.1956 1.3077 0.0247 C 0 0 0 0 0 0 -0.9031 2.1810 -0.0277 C 0 0 0 0 0 0 -0.6480 3.5461 -0.2880 C 0 0 0 0 0 0 0.6780 4.0067 -0.4868 C 0 0 0 0 0 0 1.7735 3.1063 -0.4152 C 0 0 0 0 0 0 1.5017 1.7487 -0.1607 C 0 0 0 0 0 0 2.4071 0.7255 -0.0698 O 0 0 0 0 0 0 3.2031 3.5848 -0.6060 C 0 0 0 0 0 0 3.2096 3.5374 -3.0923 C 0 0 0 0 0 0 3.2789 4.4260 -4.3461 C 0 0 0 0 0 0 4.4884 5.1724 -4.3133 O 0 0 0 0 0 0 4.5709 6.0498 -3.1980 C 0 0 0 0 0 0 4.5450 5.2147 -1.9054 C 0 0 0 0 0 0 0.9006 5.3242 -0.7800 O 0 0 0 0 0 0 9.1994 -4.6301 1.0226 H 0 0 0 0 0 0 7.9170 -4.0057 2.0515 H 0 0 0 0 0 0 7.5691 -5.2756 0.8832 H 0 0 0 0 0 0 8.4400 -2.4226 0.2231 H 0 0 0 0 0 0 7.9980 -2.9667 -2.1517 H 0 0 0 0 0 0 9.2476 -4.0100 -1.4852 H 0 0 0 0 0 0 7.6195 -4.6318 -1.7218 H 0 0 0 0 0 0 6.8220 -0.8075 0.6091 H 0 0 0 0 0 0 4.4807 -0.0949 0.7641 H 0 0 0 0 0 0 3.1976 -4.0886 -0.2824 H 0 0 0 0 0 0 5.5503 -4.7978 -0.4239 H 0 0 0 0 0 0 1.5342 -2.4759 0.4747 H 0 0 0 0 0 0 -1.9088 1.8113 0.1220 H 0 0 0 0 0 0 -1.4863 4.2271 -0.3417 H 0 0 0 0 0 0 3.4485 4.2133 0.2517 H 0 0 0 0 0 0 3.9048 2.7489 -0.5975 H 0 0 0 0 0 0 4.0101 2.7955 -3.1217 H 0 0 0 0 0 0 2.2686 2.9847 -3.0923 H 0 0 0 0 0 0 2.4194 5.0963 -4.4048 H 0 0 0 0 0 0 3.2648 3.8108 -5.2467 H 0 0 0 0 0 0 3.7521 6.7713 -3.2207 H 0 0 0 0 0 0 5.4988 6.6194 -3.2617 H 0 0 0 0 0 0 4.5687 5.8797 -1.0402 H 0 0 0 0 0 0 5.4387 4.5897 -1.8515 H 0 0 0 0 0 0 0.1328 5.8613 -0.6088 H 0 0 0 0 0 0 3.3318 4.3613 -1.8610 N 0 3 0 0 0 0 2.5225 4.9786 -1.8193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 53 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04339711 > 48.3602 > 5.72122e-05 > 1 > ZINC04339711-3658 $$$$ ZINC04339762 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 8.1499 -4.7754 -1.7948 C 0 0 0 0 0 0 6.6652 -4.5087 -1.5412 C 0 0 0 0 0 0 6.4365 -3.1108 -1.6504 O 0 0 0 0 0 0 5.1499 -2.6449 -1.4944 C 0 0 0 0 0 0 4.9484 -1.2637 -1.6744 C 0 0 0 0 0 0 3.6686 -0.6946 -1.5318 C 0 0 0 0 0 0 2.5553 -1.5027 -1.2098 C 0 0 0 0 0 0 2.7565 -2.8868 -1.0273 C 0 0 0 0 0 0 4.0369 -3.4567 -1.1683 C 0 0 0 0 0 0 1.2014 -0.9556 -1.0112 C 0 0 0 0 0 0 0.8699 0.3161 -0.7135 C 0 0 0 0 0 0 -0.5115 0.7939 -0.5495 C 0 0 0 0 0 0 -1.5601 0.1655 -0.6711 O 0 0 0 0 0 0 -0.3380 2.1954 -0.1862 C 0 0 0 0 0 0 -1.2860 3.1891 0.1086 C 0 0 0 0 0 0 -0.8092 4.4755 0.4478 C 0 0 0 0 0 0 0.5828 4.7414 0.4826 C 0 0 0 0 0 0 1.5205 3.7248 0.1663 C 0 0 0 0 0 0 1.0298 2.4469 -0.1615 C 0 0 0 0 0 0 1.7632 1.3343 -0.4746 O 0 0 0 0 0 0 3.0136 4.0035 0.1799 C 0 0 0 0 0 0 3.2961 3.6391 2.6378 C 0 0 0 0 0 0 4.3082 4.1389 3.6660 C 0 0 0 0 0 0 5.4611 4.6388 2.7989 C 0 0 0 0 0 0 4.7871 5.1530 1.5192 C 0 0 0 0 0 0 1.0331 5.9775 0.8550 O 0 0 0 0 0 0 8.3736 -5.8398 -1.7215 H 0 0 0 0 0 0 8.4421 -4.4398 -2.7900 H 0 0 0 0 0 0 8.7710 -4.2515 -1.0682 H 0 0 0 0 0 0 6.3944 -4.8625 -0.5452 H 0 0 0 0 0 0 6.0652 -5.0522 -2.2730 H 0 0 0 0 0 0 5.7906 -0.6393 -1.9338 H 0 0 0 0 0 0 3.5585 0.3640 -1.7010 H 0 0 0 0 0 0 1.9247 -3.5281 -0.7724 H 0 0 0 0 0 0 4.1383 -4.5210 -1.0192 H 0 0 0 0 0 0 0.3921 -1.6587 -1.1607 H 0 0 0 0 0 0 -2.3445 2.9671 0.0809 H 0 0 0 0 0 0 -1.5281 5.2469 0.6885 H 0 0 0 0 0 0 3.5849 3.1032 -0.0527 H 0 0 0 0 0 0 3.2216 4.7268 -0.6103 H 0 0 0 0 0 0 2.2773 3.6190 3.0292 H 0 0 0 0 0 0 3.5561 2.6225 2.3350 H 0 0 0 0 0 0 4.6130 3.3649 4.3729 H 0 0 0 0 0 0 3.8858 4.9649 4.2414 H 0 0 0 0 0 0 6.1261 3.8069 2.5585 H 0 0 0 0 0 0 6.0627 5.4018 3.2965 H 0 0 0 0 0 0 5.3791 4.8916 0.6397 H 0 0 0 0 0 0 4.6953 6.2404 1.5390 H 0 0 0 0 0 0 0.3340 6.6243 0.8817 H 0 0 0 0 0 0 3.4277 4.5611 1.4870 N 0 3 0 0 0 0 2.7671 5.3202 1.6378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 50 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04339762 > 61.0917 > 0.000101519 > 1 > ZINC04339762-3659 $$$$ ZINC04339770 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.2203 -2.8389 -0.4637 C 0 0 0 0 0 0 7.5564 -1.7862 0.1929 C 0 0 0 0 0 0 6.1553 -1.8172 0.3381 C 0 0 0 0 0 0 5.4046 -2.9069 -0.1620 C 0 0 0 0 0 0 6.0817 -3.9557 -0.8203 C 0 0 0 0 0 0 7.4816 -3.9239 -0.9706 C 0 0 0 0 0 0 3.9368 -2.9694 -0.0617 C 0 0 0 0 0 0 3.0899 -1.9267 0.0339 C 0 0 0 0 0 0 1.6288 -2.0513 0.1562 C 0 0 0 0 0 0 0.9494 -3.0724 0.2223 O 0 0 0 0 0 0 1.1772 -0.6647 0.1501 C 0 0 0 0 0 0 -0.1155 -0.1198 0.2182 C 0 0 0 0 0 0 -0.2406 1.2870 0.1629 C 0 0 0 0 0 0 0.9079 2.1103 0.0442 C 0 0 0 0 0 0 2.2038 1.5368 -0.0083 C 0 0 0 0 0 0 2.3096 0.1351 0.0428 C 0 0 0 0 0 0 3.4596 -0.6032 -0.0279 O 0 0 0 0 0 0 3.4586 2.3858 -0.1226 C 0 0 0 0 0 0 3.0262 3.2273 -2.4357 C 0 0 0 0 0 0 3.9160 3.6379 -3.6055 C 0 0 0 0 0 0 5.2602 3.9216 -2.9370 C 0 0 0 0 0 0 5.2910 3.0092 -1.7009 C 0 0 0 0 0 0 0.7659 3.4640 -0.0426 O 0 0 0 0 0 0 9.2960 -2.8216 -0.5707 H 0 0 0 0 0 0 8.1277 -0.9632 0.5972 H 0 0 0 0 0 0 5.6729 -1.0122 0.8695 H 0 0 0 0 0 0 5.5301 -4.7968 -1.2168 H 0 0 0 0 0 0 7.9896 -4.7364 -1.4711 H 0 0 0 0 0 0 3.5153 -3.9656 -0.0179 H 0 0 0 0 0 0 -0.9823 -0.7617 0.3026 H 0 0 0 0 0 0 -1.2302 1.7215 0.2047 H 0 0 0 0 0 0 3.2968 3.3811 0.2952 H 0 0 0 0 0 0 4.2362 1.9226 0.4874 H 0 0 0 0 0 0 2.1636 2.6376 -2.7509 H 0 0 0 0 0 0 2.6515 4.1218 -1.9334 H 0 0 0 0 0 0 3.5255 4.4974 -4.1536 H 0 0 0 0 0 0 4.0149 2.8125 -4.3131 H 0 0 0 0 0 0 5.3020 4.9672 -2.6253 H 0 0 0 0 0 0 6.1038 3.7512 -3.6084 H 0 0 0 0 0 0 5.6219 3.5737 -0.8266 H 0 0 0 0 0 0 5.9886 2.1809 -1.8373 H 0 0 0 0 0 0 -0.1165 3.7658 0.1408 H 0 0 0 0 0 0 3.9189 2.4722 -1.5285 N 0 3 0 0 0 0 3.9430 1.5237 -1.8777 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 43 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04339770 > 66.8851 > 0.000113337 > 1 > ZINC04339770-3660 $$$$ ZINC04340163 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -6.8453 -2.0341 1.3558 C 0 0 0 0 0 0 -5.8083 -1.6528 0.3188 C 0 0 0 0 0 0 -6.2160 -1.1911 -0.9494 C 0 0 0 0 0 0 -5.2578 -0.8311 -1.9161 C 0 0 0 0 0 0 -3.8848 -0.9299 -1.6167 C 0 0 0 0 0 0 -3.4688 -1.3894 -0.3437 C 0 0 0 0 0 0 -4.4344 -1.7506 0.6210 C 0 0 0 0 0 0 -2.0152 -1.4904 -0.0451 C 0 0 0 0 0 0 -1.0852 -1.0347 -1.1138 C 0 0 0 0 0 0 -1.5957 -0.6315 -2.3049 C 0 0 0 0 0 0 -2.9618 -0.5921 -2.5382 N 0 0 0 0 0 0 -0.7552 -0.1595 -3.4083 C 0 0 0 0 0 0 -0.1139 1.0938 -3.3265 C 0 0 0 0 0 0 0.6898 1.5387 -4.3942 C 0 0 0 0 0 0 0.8425 0.7378 -5.5431 C 0 0 0 0 0 0 0.1846 -0.5049 -5.6308 C 0 0 0 0 0 0 -0.6203 -0.9529 -4.5653 C 0 0 0 0 0 0 0.4119 -1.0889 -0.7773 C 0 0 0 0 0 0 0.7348 -3.4693 -1.4415 C 0 0 0 0 0 0 0.6986 -4.9090 -0.8831 C 0 0 0 0 0 0 -0.5188 -5.1443 0.0290 C 0 0 0 0 0 0 0.7062 -5.9315 -2.0295 C 0 0 0 0 0 0 2.2510 -2.4133 0.2255 C 0 0 0 0 0 0 2.2362 -2.7445 1.7326 C 0 0 0 0 0 0 3.6566 -3.0466 2.2353 C 0 0 0 0 0 0 1.6125 -1.6191 2.5757 C 0 0 0 0 0 0 -1.5749 -1.9796 0.9994 O 0 0 0 0 0 0 -7.1382 -1.1588 1.9363 H 0 0 0 0 0 0 -7.7381 -2.4439 0.8820 H 0 0 0 0 0 0 -6.4568 -2.7865 2.0429 H 0 0 0 0 0 0 -7.2678 -1.1098 -1.1859 H 0 0 0 0 0 0 -5.5909 -0.4804 -2.8824 H 0 0 0 0 0 0 -4.1226 -2.1004 1.5957 H 0 0 0 0 0 0 -0.2437 1.7226 -2.4570 H 0 0 0 0 0 0 1.1799 2.5011 -4.3407 H 0 0 0 0 0 0 1.4520 1.0852 -6.3662 H 0 0 0 0 0 0 0.2897 -1.1072 -6.5226 H 0 0 0 0 0 0 -1.1348 -1.9003 -4.6435 H 0 0 0 0 0 0 0.5795 -0.3848 0.0397 H 0 0 0 0 0 0 1.0236 -0.7394 -1.6087 H 0 0 0 0 0 0 -0.1841 -3.3100 -2.0071 H 0 0 0 0 0 0 1.5430 -3.3557 -2.1671 H 0 0 0 0 0 0 1.5986 -5.0952 -0.2950 H 0 0 0 0 0 0 -1.4583 -4.9593 -0.4946 H 0 0 0 0 0 0 -0.5465 -6.1767 0.3820 H 0 0 0 0 0 0 -0.5028 -4.5131 0.9175 H 0 0 0 0 0 0 1.5868 -5.8175 -2.6634 H 0 0 0 0 0 0 0.7184 -6.9535 -1.6471 H 0 0 0 0 0 0 -0.1747 -5.8328 -2.6657 H 0 0 0 0 0 0 2.8959 -3.1304 -0.2860 H 0 0 0 0 0 0 2.7321 -1.4466 0.0621 H 0 0 0 0 0 0 1.6492 -3.6513 1.8898 H 0 0 0 0 0 0 4.3181 -2.1866 2.1196 H 0 0 0 0 0 0 3.6523 -3.3139 3.2934 H 0 0 0 0 0 0 4.1045 -3.8838 1.6980 H 0 0 0 0 0 0 0.5709 -1.4335 2.3198 H 0 0 0 0 0 0 1.6303 -1.8735 3.6369 H 0 0 0 0 0 0 2.1572 -0.6806 2.4619 H 0 0 0 0 0 0 -3.2934 -0.2288 -3.4255 H 0 0 0 0 0 0 0.8853 -2.4437 -0.3706 N 0 3 0 0 0 0 0.2559 -2.7184 0.3783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 27 2 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 59 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 60 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 60 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04340163 > 37.1645 > 9.59417e-05 > 1 > ZINC04340163-3661 $$$$ ZINC04340163 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -6.7637 -2.1452 1.3063 C 0 0 0 0 0 0 -5.7303 -1.7100 0.2867 C 0 0 0 0 0 0 -6.1427 -1.2341 -0.9721 C 0 0 0 0 0 0 -5.1823 -0.8312 -1.9171 C 0 0 0 0 0 0 -3.8077 -0.8871 -1.6290 C 0 0 0 0 0 0 -3.3945 -1.3612 -0.3534 C 0 0 0 0 0 0 -4.3578 -1.7739 0.5976 C 0 0 0 0 0 0 -2.0119 -1.4163 -0.0771 C 0 0 0 0 0 0 -1.0885 -1.0076 -1.0612 C 0 0 0 0 0 0 -1.6017 -0.5436 -2.2970 C 0 0 0 0 0 0 -2.9174 -0.5053 -2.5630 N 0 0 0 0 0 0 -0.7458 -0.0941 -3.4053 C 0 0 0 0 0 0 -0.0708 1.1444 -3.3388 C 0 0 0 0 0 0 0.7718 1.5601 -4.3885 C 0 0 0 0 0 0 0.9418 0.7401 -5.5199 C 0 0 0 0 0 0 0.2623 -0.4897 -5.6036 C 0 0 0 0 0 0 -0.5789 -0.9012 -4.5512 C 0 0 0 0 0 0 0.4159 -1.0687 -0.7872 C 0 0 0 0 0 0 0.6501 -3.4598 -1.4346 C 0 0 0 0 0 0 0.6182 -4.8950 -0.8633 C 0 0 0 0 0 0 -0.5616 -5.1046 0.1026 C 0 0 0 0 0 0 0.5595 -5.9256 -2.0010 C 0 0 0 0 0 0 2.2570 -2.4241 0.1606 C 0 0 0 0 0 0 2.2930 -2.7450 1.6697 C 0 0 0 0 0 0 3.7196 -3.1022 2.1151 C 0 0 0 0 0 0 1.7534 -1.5875 2.5270 C 0 0 0 0 0 0 -1.5410 -1.8945 1.1173 O 0 0 0 0 0 0 -6.9989 -1.3220 1.9817 H 0 0 0 0 0 0 -7.6881 -2.4583 0.8190 H 0 0 0 0 0 0 -6.4011 -2.9849 1.9001 H 0 0 0 0 0 0 -7.1943 -1.1765 -1.2195 H 0 0 0 0 0 0 -5.4999 -0.4688 -2.8838 H 0 0 0 0 0 0 -4.0737 -2.1442 1.5693 H 0 0 0 0 0 0 -0.2116 1.7870 -2.4815 H 0 0 0 0 0 0 1.2768 2.5147 -4.3350 H 0 0 0 0 0 0 1.5779 1.0635 -6.3325 H 0 0 0 0 0 0 0.3751 -1.1088 -6.4828 H 0 0 0 0 0 0 -1.1152 -1.8363 -4.6283 H 0 0 0 0 0 0 0.6226 -0.3595 0.0161 H 0 0 0 0 0 0 1.0074 -0.7415 -1.6420 H 0 0 0 0 0 0 -0.2937 -3.2895 -1.9540 H 0 0 0 0 0 0 1.4228 -3.3650 -2.2002 H 0 0 0 0 0 0 1.5403 -5.0911 -0.3143 H 0 0 0 0 0 0 -1.5189 -4.9057 -0.3822 H 0 0 0 0 0 0 -0.5912 -6.1343 0.4634 H 0 0 0 0 0 0 -0.4950 -4.4668 0.9833 H 0 0 0 0 0 0 1.4127 -5.8298 -2.6741 H 0 0 0 0 0 0 0.5724 -6.9451 -1.6121 H 0 0 0 0 0 0 -0.3470 -5.8169 -2.5987 H 0 0 0 0 0 0 2.8646 -3.1582 -0.3719 H 0 0 0 0 0 0 2.7539 -1.4701 -0.0277 H 0 0 0 0 0 0 1.6766 -3.6256 1.8588 H 0 0 0 0 0 0 4.4109 -2.2719 1.9625 H 0 0 0 0 0 0 3.7497 -3.3601 3.1751 H 0 0 0 0 0 0 4.1090 -3.9619 1.5678 H 0 0 0 0 0 0 0.7161 -1.3487 2.3005 H 0 0 0 0 0 0 1.7927 -1.8385 3.5885 H 0 0 0 0 0 0 2.3412 -0.6783 2.3908 H 0 0 0 0 0 0 -2.2386 -1.9553 1.7600 H 0 0 0 0 0 0 0.8698 -2.4256 -0.3843 N 0 3 0 0 0 0 0.2474 -2.6586 0.3830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 33 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 60 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 60 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04340163 > 15.4748 > 8.24908e-05 > 1 > ZINC04340163-3662 $$$$ ZINC04340821 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.1806 1.0789 5.8560 C 0 0 0 0 0 0 -6.0383 1.0316 4.9035 C 0 0 0 0 0 0 -4.7466 0.7441 5.2943 N 0 0 0 0 0 0 -4.0613 0.8090 4.1902 C 0 0 0 0 0 0 -4.9473 1.1189 3.2085 N 0 0 0 0 0 0 -6.2155 1.2626 3.5980 N 0 0 0 0 0 0 -4.4789 1.2292 1.9683 C 0 0 0 0 0 0 -3.0806 0.9934 1.8548 C 0 0 0 0 0 0 -2.4313 0.6211 3.4880 S 0 0 0 0 0 0 -2.4027 1.1183 0.4872 C 0 0 1 0 0 0 -3.0327 1.7863 -0.0991 H 0 0 0 0 0 0 -1.0108 1.7491 0.6102 C 0 0 0 0 0 0 0.0204 1.0549 1.2882 C 0 0 0 0 0 0 1.3069 1.6103 1.3977 C 0 0 0 0 0 0 1.5780 2.8623 0.8226 C 0 0 0 0 0 0 0.5665 3.5569 0.1356 C 0 0 0 0 0 0 -0.7358 3.0091 0.0181 C 0 0 0 0 0 0 -1.7554 3.6343 -0.6672 O 0 0 0 0 0 0 -1.5439 4.9607 -1.1379 C 0 0 0 0 0 0 -1.8167 0.0707 -1.6809 C 0 0 0 0 0 0 -3.5807 -0.9651 -0.2948 C 0 0 0 0 0 0 -3.3466 -2.3560 -0.8548 C 0 0 0 0 0 0 -3.7780 -2.6816 -2.1596 C 0 0 0 0 0 0 -3.5425 -3.9685 -2.6801 C 0 0 0 0 0 0 -2.8814 -4.9349 -1.8991 C 0 0 0 0 0 0 -2.4597 -4.6178 -0.5941 C 0 0 0 0 0 0 -2.6928 -3.3318 -0.0702 C 0 0 0 0 0 0 -5.2755 1.4767 0.8912 O 0 0 0 0 0 0 -7.6486 2.0629 5.8352 H 0 0 0 0 0 0 -7.9270 0.3314 5.5881 H 0 0 0 0 0 0 -6.8409 0.8797 6.8727 H 0 0 0 0 0 0 -0.1587 0.0938 1.7474 H 0 0 0 0 0 0 2.0890 1.0824 1.9273 H 0 0 0 0 0 0 2.5662 3.2936 0.9077 H 0 0 0 0 0 0 0.8242 4.5128 -0.2964 H 0 0 0 0 0 0 -1.2754 5.6373 -0.3250 H 0 0 0 0 0 0 -0.7700 4.9939 -1.9060 H 0 0 0 0 0 0 -2.4644 5.3362 -1.5851 H 0 0 0 0 0 0 -0.8558 0.5861 -1.6891 H 0 0 0 0 0 0 -1.6510 -0.8670 -2.2119 H 0 0 0 0 0 0 -2.5172 0.6683 -2.2665 H 0 0 0 0 0 0 -3.9657 -1.1161 0.7132 H 0 0 0 0 0 0 -4.3668 -0.4553 -0.8554 H 0 0 0 0 0 0 -4.2953 -1.9569 -2.7733 H 0 0 0 0 0 0 -3.8747 -4.2215 -3.6780 H 0 0 0 0 0 0 -2.7070 -5.9250 -2.2982 H 0 0 0 0 0 0 -1.9645 -5.3699 0.0052 H 0 0 0 0 0 0 -2.3730 -3.1173 0.9399 H 0 0 0 0 0 0 -6.1483 1.6765 1.2245 H 0 0 0 0 0 0 -2.3302 -0.1535 -0.2986 N 0 3 2 0 0 0 -1.6389 -0.7212 0.1673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04340821 > 10_R_50_8_12_11 > 50_R_10_21_20_51 > 7.33159 > 6.65878e-05 > 1 > 10_R_50_8_12_11 > 50_R_10_21_20_51 > 10_R_50_8_12_11 > 50_R_10_21_20_51 > ZINC04340821-3663 $$$$ ZINC04340923 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.6253 3.9173 -0.2318 C 0 0 0 0 0 0 -1.3107 3.1714 -0.1266 C 0 0 0 0 0 0 -1.2988 1.7648 -0.0571 C 0 0 0 0 0 0 -0.0756 1.0768 0.0383 C 0 0 0 0 0 0 1.1375 1.7933 0.0628 C 0 0 0 0 0 0 1.1475 3.2083 -0.0085 C 0 0 0 0 0 0 -0.0938 3.8847 -0.1039 C 0 0 0 0 0 0 2.4254 3.9643 0.0160 C 0 0 0 0 0 0 2.3614 5.2921 -0.0184 N 0 0 0 0 0 0 3.5015 5.9931 0.0029 C 0 0 0 0 0 0 3.4673 7.3993 -0.0329 C 0 0 0 0 0 0 4.6527 8.1578 -0.0132 C 0 0 0 0 0 0 5.8982 7.5061 0.0423 C 0 0 0 0 0 0 5.9553 6.0995 0.0790 C 0 0 0 0 0 0 4.7576 5.3445 0.0608 C 0 0 0 0 0 0 4.7150 3.9408 0.0952 C 0 0 0 0 0 0 3.5612 3.2645 0.0712 N 0 0 0 0 0 0 5.8404 3.1955 0.1533 N 0 0 0 0 0 0 5.8806 1.7463 0.2781 C 0 0 0 0 0 0 7.2775 1.1638 0.0142 C 0 0 0 0 0 0 7.0869 -0.9180 1.3651 C 0 0 0 0 0 0 7.0822 -2.4569 1.2977 C 0 0 0 0 0 0 8.2832 -2.8929 0.6769 O 0 0 0 0 0 0 8.4131 -2.4362 -0.6618 C 0 0 0 0 0 0 8.4641 -0.8968 -0.6566 C 0 0 0 0 0 0 -2.8837 4.0797 -1.2784 H 0 0 0 0 0 0 -3.4332 3.3556 0.2383 H 0 0 0 0 0 0 -2.5624 4.8883 0.2605 H 0 0 0 0 0 0 -2.2264 1.2101 -0.0767 H 0 0 0 0 0 0 -0.0706 -0.0019 0.0931 H 0 0 0 0 0 0 2.0653 1.2481 0.1379 H 0 0 0 0 0 0 -0.1145 4.9636 -0.1611 H 0 0 0 0 0 0 2.5077 7.8921 -0.0764 H 0 0 0 0 0 0 4.6051 9.2375 -0.0414 H 0 0 0 0 0 0 6.8087 8.0919 0.0558 H 0 0 0 0 0 0 6.9214 5.6230 0.1181 H 0 0 0 0 0 0 6.6888 3.7259 0.2731 H 0 0 0 0 0 0 5.5251 1.4920 1.2774 H 0 0 0 0 0 0 5.1661 1.3198 -0.4286 H 0 0 0 0 0 0 7.6135 1.5166 -0.9632 H 0 0 0 0 0 0 7.9993 1.5353 0.7443 H 0 0 0 0 0 0 7.8918 -0.5868 2.0245 H 0 0 0 0 0 0 6.1532 -0.5807 1.8166 H 0 0 0 0 0 0 6.2141 -2.8283 0.7500 H 0 0 0 0 0 0 7.0284 -2.8790 2.3021 H 0 0 0 0 0 0 7.5869 -2.8054 -1.2722 H 0 0 0 0 0 0 9.3305 -2.8437 -1.0885 H 0 0 0 0 0 0 8.5337 -0.5330 -1.6835 H 0 0 0 0 0 0 9.3686 -0.5645 -0.1427 H 0 0 0 0 0 0 7.2669 -0.3225 0.0125 N 0 3 0 0 0 0 6.4662 -0.5922 -0.5447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04340923 > -48.1467 > 0.000121769 > 1 > ZINC04340923-3664 $$$$ ZINC04341575 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.4191 -3.8921 -2.5046 C 0 0 0 0 0 0 3.6284 -2.9534 -1.9616 C 0 0 0 0 0 0 2.2032 -2.6670 -2.4069 C 0 0 0 0 0 0 1.0751 -4.5187 -1.1514 C 0 0 0 0 0 0 0.5866 -5.2513 -2.3877 C 0 0 0 0 0 0 1.3102 -6.1513 -3.0717 C 0 0 0 0 0 0 1.2521 -2.2738 -0.1254 C 0 0 0 0 0 0 0.9578 -0.8014 -0.3751 C 0 0 0 0 0 0 -0.2585 -0.4316 -0.9948 C 0 0 0 0 0 0 -0.5563 0.9262 -1.2137 C 0 0 0 0 0 0 0.3647 1.9162 -0.8254 C 0 0 0 0 0 0 1.5897 1.5556 -0.2218 C 0 0 0 0 0 0 1.8893 0.1941 0.0039 C 0 0 0 0 0 0 3.0758 -0.1846 0.5851 O 0 0 0 0 0 0 3.9789 0.7788 0.9643 C 0 0 0 0 0 0 3.8378 2.1120 0.7871 C 0 0 0 0 0 0 2.5712 2.5957 0.1817 C 0 0 0 0 0 0 2.3333 3.7910 0.0107 O 0 0 0 0 0 0 4.8806 3.0318 1.2982 C 0 0 0 0 0 0 5.3309 4.1170 0.5115 C 0 0 0 0 0 0 6.3425 4.9718 0.9903 C 0 0 0 0 0 0 6.9172 4.7459 2.2551 C 0 0 0 0 0 0 6.4800 3.6639 3.0420 C 0 0 0 0 0 0 5.4683 2.8076 2.5655 C 0 0 0 0 0 0 -1.1315 -1.3985 -1.4115 O 0 0 0 0 0 0 4.0844 -4.5238 -3.3160 H 0 0 0 0 0 0 5.4287 -4.0440 -2.1464 H 0 0 0 0 0 0 4.0226 -2.3462 -1.1573 H 0 0 0 0 0 0 2.0036 -3.1836 -3.3469 H 0 0 0 0 0 0 2.1230 -1.6045 -2.6414 H 0 0 0 0 0 0 2.0311 -4.9261 -0.8172 H 0 0 0 0 0 0 0.3555 -4.7205 -0.3561 H 0 0 0 0 0 0 -0.4165 -5.0259 -2.7259 H 0 0 0 0 0 0 0.9035 -6.6434 -3.9454 H 0 0 0 0 0 0 2.3154 -6.4212 -2.7781 H 0 0 0 0 0 0 2.2081 -2.4267 0.3754 H 0 0 0 0 0 0 0.4893 -2.6285 0.5695 H 0 0 0 0 0 0 -1.4813 1.2291 -1.6853 H 0 0 0 0 0 0 0.1315 2.9593 -0.9967 H 0 0 0 0 0 0 4.8507 0.3370 1.4253 H 0 0 0 0 0 0 4.9029 4.3075 -0.4626 H 0 0 0 0 0 0 6.6768 5.8040 0.3871 H 0 0 0 0 0 0 7.6915 5.4049 2.6224 H 0 0 0 0 0 0 6.9203 3.4945 4.0144 H 0 0 0 0 0 0 5.1421 1.9890 3.1903 H 0 0 0 0 0 0 -1.9787 -1.0365 -1.6544 H 0 0 0 0 0 0 1.1851 -3.0547 -1.3867 N 0 3 0 0 0 0 0.2865 -2.7571 -1.7591 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 47 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04341575 > 34.6974 > 7.7296e-05 > 1 > ZINC04341575-3665 $$$$ ZINC04341954 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.1457 1.6730 0.0129 C 0 0 0 0 0 0 -0.0577 1.0821 0.0557 C 0 0 0 0 0 0 -1.3783 1.8284 -0.0421 C 0 0 0 0 0 0 -2.1707 1.4002 -1.2164 N 0 0 0 0 0 0 -2.0262 2.1101 -2.3769 C 0 0 0 0 0 0 -1.2765 3.0722 -2.5492 O 0 0 0 0 0 0 -2.8786 1.6348 -3.4598 C 0 0 0 0 0 0 -3.7210 0.5873 -3.3319 C 0 0 0 0 0 0 -4.3967 0.4067 -4.5823 C 0 0 0 0 0 0 -5.3693 -0.4839 -5.0901 C 0 0 0 0 0 0 -5.8290 -0.3739 -6.4193 C 0 0 0 0 0 0 -5.3234 0.6312 -7.2676 C 0 0 0 0 0 0 -4.3536 1.5333 -6.7905 C 0 0 0 0 0 0 -3.8972 1.4218 -5.4661 C 0 0 0 0 0 0 -2.9689 2.1514 -4.7352 N 0 0 0 0 0 0 -2.4167 2.9434 -5.0336 H 0 0 0 0 0 0 -3.8223 -0.1249 -2.1322 N 0 0 0 0 0 0 -3.0688 0.2714 -1.1374 C 0 0 0 0 0 0 -3.0687 -0.5977 0.4775 S 0 0 0 0 0 0 -4.2849 -1.9058 0.1629 C 0 0 0 0 0 0 -4.4766 -2.8042 1.3950 C 0 0 0 0 0 0 -5.2003 -4.8551 0.1502 C 0 0 0 0 0 0 -6.0047 -6.0931 0.5364 C 0 0 0 0 0 0 -5.9588 -6.0688 2.0611 C 0 0 0 0 0 0 -5.8989 -4.5786 2.4243 C 0 0 0 0 0 0 2.0564 1.0965 0.0906 H 0 0 0 0 0 0 1.2433 2.7436 -0.1042 H 0 0 0 0 0 0 -0.1067 0.0092 0.1720 H 0 0 0 0 0 0 -1.9274 1.7383 0.8939 H 0 0 0 0 0 0 -1.1664 2.8989 -0.0934 H 0 0 0 0 0 0 -5.7608 -1.2545 -4.4467 H 0 0 0 0 0 0 -6.5741 -1.0621 -6.7943 H 0 0 0 0 0 0 -5.6803 0.7102 -8.2856 H 0 0 0 0 0 0 -3.9657 2.3039 -7.4401 H 0 0 0 0 0 0 -5.2278 -1.4353 -0.1211 H 0 0 0 0 0 0 -3.9407 -2.4865 -0.6943 H 0 0 0 0 0 0 -3.5296 -3.2725 1.6707 H 0 0 0 0 0 0 -4.7700 -2.1784 2.2403 H 0 0 0 0 0 0 -5.4414 -4.5033 -0.8547 H 0 0 0 0 0 0 -4.1352 -5.0965 0.1716 H 0 0 0 0 0 0 -5.5963 -7.0137 0.1149 H 0 0 0 0 0 0 -7.0357 -6.0004 0.1895 H 0 0 0 0 0 0 -5.0541 -6.5714 2.4090 H 0 0 0 0 0 0 -6.8086 -6.5817 2.5157 H 0 0 0 0 0 0 -5.1943 -4.4160 3.2429 H 0 0 0 0 0 0 -6.8739 -4.2228 2.7622 H 0 0 0 0 0 0 -5.5170 -3.8455 1.1888 N 0 3 0 0 0 0 -6.3597 -3.3759 0.8832 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04341954 > 59.7559 > 9.97285e-05 > 1 > ZINC04341954-3666 $$$$ ZINC04345529 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.1775 3.2647 0.3162 C 0 0 0 0 0 0 -0.0367 1.7382 0.3016 C 0 0 0 0 0 0 -1.2711 -0.3998 -0.1362 C 0 0 1 0 0 0 -0.6100 -0.7459 0.6572 H 0 0 0 0 0 0 -2.6697 -0.9854 0.1341 C 0 0 0 0 0 0 -0.7567 -0.8075 -1.5328 C 0 0 0 0 0 0 -1.0010 -0.0029 -2.5244 N 0 0 0 0 0 0 -0.5902 -0.3931 -3.8031 C 0 0 0 0 0 0 -0.8388 0.4621 -4.8966 C 0 0 0 0 0 0 -0.4419 0.0872 -6.1947 C 0 0 0 0 0 0 0.2047 -1.1447 -6.4082 C 0 0 0 0 0 0 0.4556 -2.0042 -5.3218 C 0 0 0 0 0 0 0.0591 -1.6308 -4.0193 C 0 0 0 0 0 0 0.3208 -2.5237 -2.8386 C 0 0 0 0 0 0 0.8778 -3.6103 -2.9981 O 0 0 0 0 0 0 -0.0839 -2.0551 -1.6251 N 0 0 0 0 0 0 0.2423 -2.8203 -0.4673 C 0 0 0 0 0 0 -0.5628 -3.9157 -0.0848 C 0 0 0 0 0 0 -0.2572 -4.6465 1.0794 C 0 0 0 0 0 0 0.8618 -4.2955 1.8740 C 0 0 0 0 0 0 1.6682 -3.2120 1.4750 C 0 0 0 0 0 0 1.3718 -2.4804 0.3103 C 0 0 0 0 0 0 1.2271 -4.9467 3.0299 O 0 0 0 0 0 0 0.5469 -6.1474 3.3685 C 0 0 0 0 0 0 0.7736 3.7356 0.5717 H 0 0 0 0 0 0 -0.4753 3.6549 -0.6585 H 0 0 0 0 0 0 -0.9089 3.6007 1.0529 H 0 0 0 0 0 0 0.3021 1.3945 1.2811 H 0 0 0 0 0 0 0.7347 1.4557 -0.4176 H 0 0 0 0 0 0 -3.4033 -0.6493 -0.6012 H 0 0 0 0 0 0 -2.6600 -2.0755 0.0983 H 0 0 0 0 0 0 -3.0375 -0.7097 1.1234 H 0 0 0 0 0 0 -1.3379 1.4099 -4.7547 H 0 0 0 0 0 0 -0.6350 0.7439 -7.0315 H 0 0 0 0 0 0 0.5081 -1.4319 -7.4057 H 0 0 0 0 0 0 0.9535 -2.9499 -5.4914 H 0 0 0 0 0 0 -1.4120 -4.2140 -0.6840 H 0 0 0 0 0 0 -0.8924 -5.4799 1.3402 H 0 0 0 0 0 0 2.5359 -2.9569 2.0672 H 0 0 0 0 0 0 2.0285 -1.6734 0.0181 H 0 0 0 0 0 0 -0.5043 -5.9610 3.5915 H 0 0 0 0 0 0 0.6218 -6.8883 2.5711 H 0 0 0 0 0 0 1.0005 -6.5785 4.2610 H 0 0 0 0 0 0 -1.3203 1.0822 -0.0422 N 0 3 0 0 0 0 -1.6145 1.4074 -0.9573 H 0 0 0 0 0 0 -2.0141 1.3473 0.6415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 44 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 1 44 1 M END > ZINC04345529 > 3_S_44_6_5_4 > 45.3004 > 6.85593e-05 > 1 > 3_S_44_6_5_4 > 3_S_44_6_5_4 > ZINC04345529-3667 $$$$ ZINC04345798 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.6708 5.7396 1.2968 C 0 0 0 0 0 0 5.6709 6.6460 -0.7553 C 0 0 0 0 0 0 4.8265 4.5202 0.1570 C 0 0 0 0 0 0 4.1939 3.8402 1.3953 C 0 0 0 0 0 0 3.4552 2.6342 1.0404 N 0 0 0 0 0 0 2.2918 2.6418 0.3805 C 0 0 0 0 0 0 1.7975 3.6887 -0.0339 O 0 0 0 0 0 0 1.6319 1.3291 0.2396 C 0 0 0 0 0 0 2.1836 0.0438 0.2896 C 0 0 0 0 0 0 1.1230 -0.7976 0.0885 C 0 0 0 0 0 0 0.0279 -0.0915 -0.0820 C 0 0 0 0 0 0 0.2500 1.2215 -0.0122 N 0 0 0 0 0 0 -0.8463 2.1672 -0.1760 C 0 0 0 0 0 0 -1.2786 2.7637 1.1711 C 0 0 0 0 0 0 -2.3997 3.7966 1.0258 C 0 0 0 0 0 0 -2.6802 4.3268 2.3126 O 0 0 0 0 0 0 -3.6717 5.2770 2.4260 C 0 0 0 0 0 0 -4.4246 5.7821 1.3358 C 0 0 0 0 0 0 -5.4210 6.7555 1.5480 C 0 0 0 0 0 0 -5.6770 7.2351 2.8461 C 0 0 0 0 0 0 -4.9346 6.7391 3.9336 C 0 0 0 0 0 0 -3.9389 5.7663 3.7206 C 0 0 0 0 0 0 -1.0362 -1.0027 -0.2851 C 0 0 0 0 0 0 -0.3975 -2.2322 -0.2087 C 0 0 0 0 0 0 0.9721 -2.1311 0.0258 O 0 0 0 0 0 0 7.4471 5.1635 0.7896 H 0 0 0 0 0 0 7.0764 6.7305 1.5087 H 0 0 0 0 0 0 6.4733 5.2673 2.2594 H 0 0 0 0 0 0 4.7409 6.7972 -1.3067 H 0 0 0 0 0 0 6.0609 7.6343 -0.5058 H 0 0 0 0 0 0 6.3842 6.1615 -1.4248 H 0 0 0 0 0 0 5.5641 3.8602 -0.3039 H 0 0 0 0 0 0 4.0562 4.6811 -0.5989 H 0 0 0 0 0 0 3.5138 4.5253 1.9068 H 0 0 0 0 0 0 4.9558 3.5548 2.1208 H 0 0 0 0 0 0 3.7591 1.7386 1.3972 H 0 0 0 0 0 0 3.2122 -0.2413 0.4482 H 0 0 0 0 0 0 -0.5278 2.9531 -0.8611 H 0 0 0 0 0 0 -1.6913 1.6731 -0.6577 H 0 0 0 0 0 0 -1.6063 1.9648 1.8374 H 0 0 0 0 0 0 -0.4241 3.2367 1.6548 H 0 0 0 0 0 0 -2.0826 4.5945 0.3522 H 0 0 0 0 0 0 -3.2889 3.3236 0.6058 H 0 0 0 0 0 0 -4.2613 5.4389 0.3262 H 0 0 0 0 0 0 -5.9929 7.1334 0.7129 H 0 0 0 0 0 0 -6.4437 7.9795 3.0080 H 0 0 0 0 0 0 -5.1306 7.1018 4.9323 H 0 0 0 0 0 0 -3.3751 5.3868 4.5601 H 0 0 0 0 0 0 -2.0860 -0.8162 -0.4574 H 0 0 0 0 0 0 -0.7528 -3.2493 -0.2951 H 0 0 0 0 0 0 5.4431 5.8371 0.4678 N 0 3 0 0 0 0 4.7556 6.3482 1.0074 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 51 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04345798 > 43.4234 > 8.94608e-05 > 1 > ZINC04345798-3668 $$$$ ZINC04345894 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.3863 2.0073 -1.1348 C 0 0 0 0 0 0 -0.8908 2.1633 -0.9108 C 0 0 0 0 0 0 -0.1036 2.6741 -1.8808 C 0 0 0 0 0 0 1.3590 2.8232 -1.8625 C 0 0 0 0 0 0 1.9295 4.0604 -2.2265 C 0 0 0 0 0 0 3.3276 4.2316 -2.2213 C 0 0 0 0 0 0 4.1673 3.1619 -1.8573 C 0 0 0 0 0 0 3.6069 1.9209 -1.4999 C 0 0 0 0 0 0 2.2082 1.7528 -1.5028 C 0 0 0 0 0 0 -0.3738 1.7211 0.4598 C 0 0 0 0 0 0 -1.2083 2.2005 1.5790 N 0 0 0 0 0 0 -2.0570 1.1651 2.1922 C 0 0 0 0 0 0 -1.4303 0.5563 3.4724 C 0 0 0 0 0 0 -0.0908 -0.1669 3.2162 C 0 0 0 0 0 0 0.4762 -0.7796 4.5095 C 0 0 0 0 0 0 -1.8005 -1.0171 5.4396 C 0 0 0 0 0 0 -2.4103 -0.4116 4.1623 C 0 0 0 0 0 0 -1.1602 3.5158 1.9359 C 0 0 0 0 0 0 -0.3658 4.2925 1.4076 O 0 0 0 0 0 0 -2.1132 4.0848 2.9303 C 0 0 0 0 0 0 -2.5598 5.3749 3.0384 C 0 0 0 0 0 0 -3.4269 5.4272 4.1645 C 0 0 0 0 0 0 -3.4396 4.1657 4.6833 C 0 0 0 0 0 0 -2.6370 3.3415 3.9539 O 0 0 0 0 0 0 -2.9517 2.6620 -0.4715 H 0 0 0 0 0 0 -2.6653 2.2606 -2.1583 H 0 0 0 0 0 0 -2.6939 0.9776 -0.9537 H 0 0 0 0 0 0 -0.5705 2.9902 -2.8030 H 0 0 0 0 0 0 1.2936 4.8892 -2.5036 H 0 0 0 0 0 0 3.7549 5.1848 -2.4979 H 0 0 0 0 0 0 5.2400 3.2936 -1.8583 H 0 0 0 0 0 0 4.2520 1.0972 -1.2314 H 0 0 0 0 0 0 1.7885 0.7928 -1.2432 H 0 0 0 0 0 0 -0.3085 0.6338 0.4488 H 0 0 0 0 0 0 0.6469 2.0704 0.6200 H 0 0 0 0 0 0 -3.0492 1.5716 2.3914 H 0 0 0 0 0 0 -2.2522 0.3719 1.4690 H 0 0 0 0 0 0 -1.2252 1.3678 4.1716 H 0 0 0 0 0 0 -0.2220 -0.9410 2.4580 H 0 0 0 0 0 0 0.6426 0.5327 2.8109 H 0 0 0 0 0 0 0.7475 0.0123 5.2107 H 0 0 0 0 0 0 1.3920 -1.3326 4.2934 H 0 0 0 0 0 0 -1.6436 -0.2360 6.1863 H 0 0 0 0 0 0 -2.4911 -1.7378 5.8810 H 0 0 0 0 0 0 -3.3312 0.1176 4.4166 H 0 0 0 0 0 0 -2.7014 -1.2050 3.4714 H 0 0 0 0 0 0 -2.2855 6.1832 2.3744 H 0 0 0 0 0 0 -3.9660 6.2825 4.5477 H 0 0 0 0 0 0 -3.9376 3.7127 5.5288 H 0 0 0 0 0 0 -0.5109 -1.6842 5.1438 N 0 3 0 0 0 0 -0.1209 -2.0457 6.0043 H 0 0 0 0 0 0 -0.6832 -2.4623 4.5220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 50 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC04345894 > 68.4314 > 5.73641e-05 > 1 > ZINC04345894-3669 $$$$ ZINC04346151 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.1995 -0.4236 -4.0039 C 0 0 0 0 0 0 -1.7826 0.1198 -3.7752 C 0 0 2 0 0 0 -1.4469 -0.2348 -2.8006 H 0 0 0 0 0 0 -1.7545 1.6626 -3.7477 C 0 0 0 0 0 0 -0.3717 2.1126 -3.5498 N 0 0 0 0 0 0 0.4790 1.7223 -4.6821 C 0 0 0 0 0 0 0.5154 0.1851 -4.7760 C 0 0 0 0 0 0 0.0790 2.4348 -2.3096 C 0 0 0 0 0 0 -0.6530 2.3567 -1.3252 O 0 0 0 0 0 0 1.5081 2.7918 -2.1352 C 0 0 0 0 0 0 2.2714 3.7250 -2.8020 C 0 0 0 0 0 0 3.5934 3.6776 -2.2551 C 0 0 0 0 0 0 4.8860 4.2621 -2.3830 C 0 0 0 0 0 0 5.7802 3.7301 -1.4787 C 0 0 0 0 0 0 5.0527 2.5089 -0.4479 S 0 0 0 0 0 0 3.5481 2.7454 -1.2754 C 0 0 0 0 0 0 2.2945 2.1907 -1.1457 N 0 0 0 0 0 0 1.9195 1.1843 -0.1552 C 0 0 0 0 0 0 1.5448 -0.1431 -0.8015 C 0 0 0 0 0 0 0.2832 -0.7203 -0.5507 C 0 0 0 0 0 0 -0.0795 -1.9346 -1.1644 C 0 0 0 0 0 0 0.8164 -2.5826 -2.0472 C 0 0 0 0 0 0 2.0880 -2.0177 -2.2703 C 0 0 0 0 0 0 2.4557 -0.8087 -1.6476 C 0 0 0 0 0 0 0.4988 -3.7270 -2.7387 O 0 0 0 0 0 0 -0.4322 -4.6130 -2.1290 C 0 0 0 0 0 0 -3.6114 -0.1055 -4.9629 H 0 0 0 0 0 0 -3.2250 -1.5139 -3.9711 H 0 0 0 0 0 0 -3.8795 -0.0675 -3.2276 H 0 0 0 0 0 0 -2.4261 2.0439 -2.9743 H 0 0 0 0 0 0 -2.1368 2.0772 -4.6819 H 0 0 0 0 0 0 0.0713 2.1535 -5.5979 H 0 0 0 0 0 0 1.4984 2.0994 -4.6230 H 0 0 0 0 0 0 1.0707 -0.1334 -5.6595 H 0 0 0 0 0 0 1.0550 -0.2052 -3.9170 H 0 0 0 0 0 0 1.9793 4.3935 -3.5986 H 0 0 0 0 0 0 5.1119 5.0320 -3.1070 H 0 0 0 0 0 0 6.8220 3.9872 -1.3454 H 0 0 0 0 0 0 2.7532 1.0194 0.5282 H 0 0 0 0 0 0 1.1022 1.5751 0.4522 H 0 0 0 0 0 0 -0.4145 -0.2265 0.1126 H 0 0 0 0 0 0 -1.0560 -2.3446 -0.9522 H 0 0 0 0 0 0 2.7907 -2.5190 -2.9214 H 0 0 0 0 0 0 3.4359 -0.3862 -1.8251 H 0 0 0 0 0 0 -1.4513 -4.2320 -2.1994 H 0 0 0 0 0 0 -0.4048 -5.5745 -2.6422 H 0 0 0 0 0 0 -0.1894 -4.7937 -1.0803 H 0 0 0 0 0 0 -0.8428 -0.4146 -4.7951 N 0 3 0 0 0 0 -1.2427 -0.2522 -5.7081 H 0 0 0 0 0 0 -0.7489 -1.4138 -4.6610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC04346151 > 2_R_48_4_1_3 > 46.7733 > 9.12599e-05 > 1 > 2_R_48_4_1_3 > 2_R_48_4_1_3 > ZINC04346151-3670 $$$$ ZINC04346259 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.8496 -4.2379 -1.7916 C 0 0 0 0 0 0 3.3907 -3.2987 -2.9237 C 0 0 0 0 0 0 1.9117 -2.8435 -2.8671 C 0 0 1 0 0 0 1.7974 -2.0886 -3.6364 H 0 0 0 0 0 0 0.9136 -4.0083 -3.0519 C 0 0 0 0 0 0 0.5107 -4.6097 -1.9715 N 0 0 0 0 0 0 -0.3754 -5.6830 -2.0992 C 0 0 0 0 0 0 -0.8132 -6.3559 -0.9398 C 0 0 0 0 0 0 -1.7033 -7.4421 -1.0440 C 0 0 0 0 0 0 -2.1607 -7.8623 -2.3072 C 0 0 0 0 0 0 -1.7271 -7.1955 -3.4690 C 0 0 0 0 0 0 -0.8343 -6.1068 -3.3670 C 0 0 0 0 0 0 -0.3601 -5.3705 -4.5874 C 0 0 0 0 0 0 -0.7677 -5.6975 -5.7009 O 0 0 0 0 0 0 0.5014 -4.3383 -4.3740 N 0 0 0 0 0 0 0.9082 -3.4974 -5.5236 C 0 0 0 0 0 0 0.1984 -2.1472 -5.5936 C 0 0 0 0 0 0 -1.1456 -1.9972 -5.1804 C 0 0 0 0 0 0 -1.7664 -0.7346 -5.2299 C 0 0 0 0 0 0 -1.0530 0.3845 -5.6982 C 0 0 0 0 0 0 0.2797 0.2391 -6.1257 C 0 0 0 0 0 0 0.9017 -1.0231 -6.0780 C 0 0 0 0 0 0 0.5030 -1.1866 -1.5956 C 0 0 0 0 0 0 -0.0588 -1.0161 -0.1698 C 0 0 0 0 0 0 -1.2111 0.0005 -0.1367 C 0 0 0 0 0 0 -0.7734 1.3564 -0.7105 C 0 0 0 0 0 0 -0.2068 1.1992 -2.1293 C 0 0 0 0 0 0 0.9438 0.1805 -2.1654 C 0 0 0 0 0 0 3.2987 -5.1799 -1.7893 H 0 0 0 0 0 0 4.9031 -4.4949 -1.9168 H 0 0 0 0 0 0 3.7503 -3.7866 -0.8042 H 0 0 0 0 0 0 3.5836 -3.7944 -3.8769 H 0 0 0 0 0 0 4.0374 -2.4195 -2.9275 H 0 0 0 0 0 0 -0.4705 -6.0508 0.0385 H 0 0 0 0 0 0 -2.0362 -7.9576 -0.1540 H 0 0 0 0 0 0 -2.8436 -8.6971 -2.3862 H 0 0 0 0 0 0 -2.0820 -7.5223 -4.4375 H 0 0 0 0 0 0 1.9892 -3.3603 -5.5291 H 0 0 0 0 0 0 0.7218 -3.9916 -6.4797 H 0 0 0 0 0 0 -1.7270 -2.8453 -4.8471 H 0 0 0 0 0 0 -2.7997 -0.6263 -4.9299 H 0 0 0 0 0 0 -1.5364 1.3504 -5.7522 H 0 0 0 0 0 0 0.8173 1.0956 -6.5091 H 0 0 0 0 0 0 1.9196 -1.1192 -6.4301 H 0 0 0 0 0 0 -0.3043 -1.5789 -2.2184 H 0 0 0 0 0 0 0.7250 -0.6825 0.5129 H 0 0 0 0 0 0 -0.4201 -1.9715 0.2158 H 0 0 0 0 0 0 -2.0611 -0.3803 -0.7058 H 0 0 0 0 0 0 -1.5665 0.1310 0.8870 H 0 0 0 0 0 0 -1.6207 2.0447 -0.7235 H 0 0 0 0 0 0 -0.0253 1.8120 -0.0595 H 0 0 0 0 0 0 0.1372 2.1664 -2.4997 H 0 0 0 0 0 0 -1.0036 0.8836 -2.8045 H 0 0 0 0 0 0 1.7846 0.5784 -1.5948 H 0 0 0 0 0 0 1.2866 0.0867 -3.1965 H 0 0 0 0 0 0 1.6245 -2.1574 -1.5821 N 0 3 0 0 0 0 2.4563 -1.7071 -1.2322 H 0 0 0 0 0 0 1.3694 -2.9119 -0.9541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 56 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC04346259 > 3_S_56_5_2_4 > 27.7894 > 7.13481e-05 > 1 > 3_S_56_5_2_4 > 3_S_56_5_2_4 > ZINC04346259-3671 $$$$ ZINC04346736 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.2106 -1.5946 0.5589 C 0 0 0 0 0 0 0.8571 -0.6118 0.3404 N 0 0 0 0 0 0 0.4919 0.6841 -0.0548 C 0 0 0 0 0 0 1.3791 1.6286 -0.3188 C 0 0 0 0 0 0 2.8667 1.3775 -0.2266 C 0 0 1 0 0 0 3.2909 2.1156 0.4560 H 0 0 0 0 0 0 3.0750 0.0494 0.3778 N 0 0 0 0 0 0 2.1702 -0.9405 0.5375 C 0 0 0 0 0 0 2.5429 -2.0521 0.8888 O 0 0 0 0 0 0 3.5456 1.5192 -1.5856 C 0 0 0 0 0 0 3.7584 0.4031 -2.4282 C 0 0 0 0 0 0 4.3691 0.5688 -3.6863 C 0 0 0 0 0 0 4.7671 1.8488 -4.1151 C 0 0 0 0 0 0 4.5607 2.9679 -3.2823 C 0 0 0 0 0 0 3.9496 2.7984 -2.0252 C 0 0 0 0 0 0 4.9254 4.2264 -3.6851 O 0 0 0 0 0 0 6.2468 4.4389 -3.9842 C 0 0 0 0 0 0 7.2581 4.2004 -3.0282 C 0 0 0 0 0 0 8.6090 4.4314 -3.3542 C 0 0 0 0 0 0 8.9533 4.9066 -4.6346 C 0 0 0 0 0 0 7.9461 5.1529 -5.5879 C 0 0 0 0 0 0 6.5953 4.9214 -5.2615 C 0 0 0 0 0 0 0.6776 2.8620 -0.6018 C 0 0 0 0 0 0 1.1318 3.9754 -0.8578 O 0 0 0 0 0 0 -0.6430 2.5737 -0.5418 N 0 0 0 0 0 0 -0.9206 1.1800 -0.1778 C 0 0 0 0 0 0 -1.7171 3.5438 -0.7535 C 0 0 0 0 0 0 -1.7698 4.0302 -2.2219 C 0 0 0 0 0 0 -2.5156 5.8383 -3.7184 C 0 0 0 0 0 0 -4.1709 4.6702 -2.3309 C 0 0 0 0 0 0 -0.8768 -1.6442 -0.3022 H 0 0 0 0 0 0 0.1630 -2.6079 0.7200 H 0 0 0 0 0 0 -0.7976 -1.3271 1.4377 H 0 0 0 0 0 0 4.0269 -0.2221 0.5735 H 0 0 0 0 0 0 3.4582 -0.5900 -2.1254 H 0 0 0 0 0 0 4.5351 -0.2878 -4.3241 H 0 0 0 0 0 0 5.2363 1.9729 -5.0806 H 0 0 0 0 0 0 3.7907 3.6658 -1.4004 H 0 0 0 0 0 0 6.9982 3.8371 -2.0449 H 0 0 0 0 0 0 9.3812 4.2444 -2.6219 H 0 0 0 0 0 0 9.9898 5.0840 -4.8847 H 0 0 0 0 0 0 8.2101 5.5201 -6.5692 H 0 0 0 0 0 0 5.8240 5.1121 -5.9927 H 0 0 0 0 0 0 -1.4627 0.6547 -0.9651 H 0 0 0 0 0 0 -1.4548 1.1027 0.7704 H 0 0 0 0 0 0 -2.6597 3.0843 -0.4552 H 0 0 0 0 0 0 -1.5512 4.3855 -0.0779 H 0 0 0 0 0 0 -0.7865 4.4069 -2.5095 H 0 0 0 0 0 0 -1.9778 3.1931 -2.8916 H 0 0 0 0 0 0 -2.6367 5.1768 -4.5782 H 0 0 0 0 0 0 -3.2076 6.6740 -3.8363 H 0 0 0 0 0 0 -1.5053 6.2507 -3.7507 H 0 0 0 0 0 0 -4.3897 4.2675 -1.3417 H 0 0 0 0 0 0 -4.8574 5.5034 -2.4913 H 0 0 0 0 0 0 -4.4031 3.9002 -3.0690 H 0 0 0 0 0 0 -2.7600 5.1179 -2.4441 N 0 3 0 0 0 0 -2.6036 5.8006 -1.7130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 26 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 56 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 56 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04346736 > 5_S_7_4_10_6 > 58.7593 > 7.94601e-05 > 1 > 5_S_7_4_10_6 > 5_S_7_4_10_6 > ZINC04346736-3672 $$$$ ZINC04346802 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.3709 6.0451 -2.7976 C 0 0 0 0 0 0 -1.7335 5.0067 -1.8405 N 0 0 0 0 0 0 -1.7146 3.6441 -2.1193 C 0 0 0 0 0 0 -1.3801 2.9228 -3.2824 C 0 0 0 0 0 0 -1.4568 1.5178 -3.2801 C 0 0 0 0 0 0 -1.8660 0.8422 -2.1156 C 0 0 0 0 0 0 -2.1959 1.5675 -0.9533 C 0 0 0 0 0 0 -2.1281 2.9795 -0.9301 C 0 0 0 0 0 0 -2.3820 3.9734 0.0624 C 0 0 0 0 0 0 -2.1521 5.1984 -0.5138 C 0 0 0 0 0 0 -2.2356 6.5671 0.0653 C 0 0 0 0 0 0 -1.3003 7.3559 -0.0879 O 0 0 0 0 0 0 -3.3755 6.9751 0.6821 N 0 0 0 0 0 0 -3.4401 8.3218 1.2734 C 0 0 0 0 0 0 -3.6298 9.4143 0.1966 C 0 0 0 0 0 0 -2.2564 11.1877 1.2952 C 0 0 0 0 0 0 -2.2148 12.7085 1.1748 C 0 0 0 0 0 0 -2.9786 12.9677 -0.1192 C 0 0 0 0 0 0 -4.0259 11.8479 -0.1783 C 0 0 0 0 0 0 -4.5885 6.1612 0.8537 C 0 0 0 0 0 0 -4.6151 5.2780 2.0937 C 0 0 0 0 0 0 -3.7001 5.4112 3.1712 C 0 0 0 0 0 0 -3.7756 4.5471 4.2923 C 0 0 0 0 0 0 -4.7641 3.5395 4.3610 C 0 0 0 0 0 0 -5.6599 3.4294 3.2870 C 0 0 0 0 0 0 -5.5889 4.2697 2.1958 C 0 0 0 0 0 0 -6.5644 3.9471 1.3093 O 0 0 0 0 0 0 -7.2474 2.8535 1.8708 C 0 0 0 0 0 0 -6.6799 2.5516 3.1192 O 0 0 0 0 0 0 -0.3874 6.4453 -2.5481 H 0 0 0 0 0 0 -1.3356 5.6453 -3.8104 H 0 0 0 0 0 0 -2.1042 6.8507 -2.7815 H 0 0 0 0 0 0 -1.0600 3.4349 -4.1760 H 0 0 0 0 0 0 -1.1996 0.9568 -4.1684 H 0 0 0 0 0 0 -1.9221 -0.2382 -2.1128 H 0 0 0 0 0 0 -2.5028 1.0365 -0.0644 H 0 0 0 0 0 0 -2.6876 3.7671 1.0764 H 0 0 0 0 0 0 -4.2459 8.3705 2.0079 H 0 0 0 0 0 0 -2.5246 8.4896 1.8447 H 0 0 0 0 0 0 -2.8805 9.3323 -0.5932 H 0 0 0 0 0 0 -4.5972 9.2618 -0.2857 H 0 0 0 0 0 0 -2.1058 10.8514 2.3224 H 0 0 0 0 0 0 -1.4586 10.7554 0.6863 H 0 0 0 0 0 0 -1.1977 13.1045 1.1531 H 0 0 0 0 0 0 -2.7323 13.1716 2.0171 H 0 0 0 0 0 0 -2.2981 12.8832 -0.9690 H 0 0 0 0 0 0 -3.4209 13.9650 -0.1558 H 0 0 0 0 0 0 -4.1371 11.4844 -1.2021 H 0 0 0 0 0 0 -5.0021 12.2171 0.1410 H 0 0 0 0 0 0 -5.4711 6.8008 0.8846 H 0 0 0 0 0 0 -4.7441 5.5296 -0.0234 H 0 0 0 0 0 0 -2.9243 6.1613 3.1558 H 0 0 0 0 0 0 -3.0693 4.6523 5.1036 H 0 0 0 0 0 0 -4.8306 2.8719 5.2080 H 0 0 0 0 0 0 -8.3021 3.1006 1.9987 H 0 0 0 0 0 0 -7.1593 1.9878 1.2125 H 0 0 0 0 0 0 -3.5819 10.7863 0.7631 N 0 3 0 0 0 0 -4.2287 10.8210 1.5397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04346802 > 77.6352 > 0.000106594 > 1 > ZINC04346802-3673 $$$$ ZINC04347054 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.8399 4.3887 0.0976 C 0 0 0 0 0 0 -0.7809 4.6440 1.1389 C 0 0 0 0 0 0 -1.0817 5.2450 2.3352 C 0 0 0 0 0 0 0.3304 5.4676 3.3148 S 0 0 0 0 0 0 1.3489 4.6994 2.1329 C 0 0 0 0 0 0 0.6171 4.3115 1.0209 C 0 0 0 0 0 0 1.2091 3.6464 -0.2021 C 0 0 0 0 0 0 2.0883 1.5362 -1.1581 C 0 0 0 0 0 0 2.5457 0.1330 -0.7416 C 0 0 0 0 0 0 1.4042 -0.6885 -0.1739 C 0 0 0 0 0 0 1.5199 -2.0924 -0.1136 C 0 0 0 0 0 0 0.4806 -2.8639 0.4385 C 0 0 0 0 0 0 -0.6756 -2.2352 0.9359 C 0 0 0 0 0 0 -0.7952 -0.8338 0.8799 C 0 0 0 0 0 0 0.2409 -0.0526 0.3257 C 0 0 0 0 0 0 0.0746 1.4601 0.2595 C 0 0 0 0 0 0 2.6753 4.6228 2.4098 N 0 0 0 0 0 0 3.4484 3.5282 2.4157 C 0 0 0 0 0 0 3.1295 2.4732 1.8622 O 0 0 0 0 0 0 4.8121 3.7096 3.0119 C 0 0 0 0 0 0 5.9141 3.0089 2.4723 C 0 0 0 0 0 0 7.1990 3.1611 3.0292 C 0 0 0 0 0 0 7.3903 4.0069 4.1376 C 0 0 0 0 0 0 6.2958 4.6944 4.6945 C 0 0 0 0 0 0 5.0101 4.5438 4.1385 C 0 0 0 0 0 0 -2.4126 5.7141 2.8305 C 0 0 0 0 0 0 -2.2760 3.3959 0.2056 H 0 0 0 0 0 0 -2.6616 5.1012 0.1808 H 0 0 0 0 0 0 -1.4668 4.4907 -0.9199 H 0 0 0 0 0 0 2.1978 4.0683 -0.3892 H 0 0 0 0 0 0 0.6330 3.8683 -1.0992 H 0 0 0 0 0 0 2.9650 2.1279 -1.4263 H 0 0 0 0 0 0 1.4551 1.4819 -2.0456 H 0 0 0 0 0 0 3.3285 0.1978 0.0167 H 0 0 0 0 0 0 2.9824 -0.3869 -1.5962 H 0 0 0 0 0 0 2.4065 -2.5895 -0.4831 H 0 0 0 0 0 0 0.5716 -3.9405 0.4850 H 0 0 0 0 0 0 -1.4708 -2.8321 1.3612 H 0 0 0 0 0 0 -1.6925 -0.3695 1.2652 H 0 0 0 0 0 0 -0.6723 1.6831 -0.5034 H 0 0 0 0 0 0 -0.3221 1.8006 1.2173 H 0 0 0 0 0 0 3.0676 5.4028 2.9198 H 0 0 0 0 0 0 5.7807 2.3488 1.6273 H 0 0 0 0 0 0 8.0397 2.6252 2.6111 H 0 0 0 0 0 0 8.3758 4.1205 4.5676 H 0 0 0 0 0 0 6.4446 5.3314 5.5554 H 0 0 0 0 0 0 4.1842 5.0651 4.6009 H 0 0 0 0 0 0 -2.3658 5.9997 3.8822 H 0 0 0 0 0 0 -2.7533 6.5838 2.2679 H 0 0 0 0 0 0 -3.1662 4.9319 2.7363 H 0 0 0 0 0 0 1.3395 2.1744 -0.0499 N 0 3 2 0 0 0 1.9376 2.0647 0.7737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04347054 > 51_R_7_16_8_52 > 12.5419 > 4.66209e-05 > 1 > 51_R_7_16_8_52 > 51_R_7_16_8_52 > ZINC04347054-3674 $$$$ ZINC04347639 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.1043 5.8587 1.3526 C 0 0 0 0 0 0 -2.8756 5.2310 1.0259 O 0 0 0 0 0 0 -2.8650 3.9150 0.7521 C 0 0 0 0 0 0 -3.8719 3.2079 0.7642 O 0 0 0 0 0 0 -1.5030 3.3955 0.4299 C 0 0 0 0 0 0 -0.3640 4.2273 0.4255 C 0 0 0 0 0 0 0.9016 3.6983 0.1181 C 0 0 0 0 0 0 1.0694 2.3283 -0.1933 C 0 0 0 0 0 0 -0.0773 1.4692 -0.1912 C 0 0 0 0 0 0 -1.3411 2.0281 0.1204 C 0 0 0 0 0 0 -0.0154 0.0161 -0.5093 N 0 3 0 0 0 0 -1.0651 -0.5665 -0.7592 O 0 0 0 0 0 0 1.0756 -0.5523 -0.5163 O 0 5 0 0 0 0 2.3107 1.8658 -0.4850 N 0 0 0 0 0 0 3.5712 2.5739 -0.6257 C 0 0 0 0 0 0 3.6383 3.3251 -1.9667 C 0 0 0 0 0 0 5.0049 4.0036 -2.1671 C 0 0 0 0 0 0 6.0928 2.2984 -0.7573 C 0 0 0 0 0 0 4.7458 1.5876 -0.5394 C 0 0 0 0 0 0 7.4539 3.5986 -2.3555 C 0 0 0 0 0 0 7.5766 3.9619 -3.8227 C 0 0 0 0 0 0 7.7982 2.9512 -4.7841 C 0 0 0 0 0 0 7.8932 3.2844 -6.1489 C 0 0 0 0 0 0 7.7711 4.6257 -6.5577 C 0 0 0 0 0 0 7.5596 5.6369 -5.6018 C 0 0 0 0 0 0 7.4644 5.3078 -4.2362 C 0 0 0 0 0 0 -3.9415 6.9188 1.5462 H 0 0 0 0 0 0 -4.8178 5.7677 0.5324 H 0 0 0 0 0 0 -4.5436 5.4126 2.2459 H 0 0 0 0 0 0 -0.4481 5.2792 0.6604 H 0 0 0 0 0 0 1.7400 4.3761 0.1340 H 0 0 0 0 0 0 -2.2133 1.3880 0.1254 H 0 0 0 0 0 0 2.3437 0.8485 -0.5666 H 0 0 0 0 0 0 3.6626 3.2851 0.1976 H 0 0 0 0 0 0 3.4450 2.6353 -2.7906 H 0 0 0 0 0 0 2.8496 4.0774 -2.0195 H 0 0 0 0 0 0 5.1376 4.7973 -1.4295 H 0 0 0 0 0 0 5.0115 4.4826 -3.1471 H 0 0 0 0 0 0 6.2789 2.9998 0.0586 H 0 0 0 0 0 0 6.8943 1.5583 -0.7237 H 0 0 0 0 0 0 4.7463 1.0977 0.4366 H 0 0 0 0 0 0 4.6256 0.7916 -1.2771 H 0 0 0 0 0 0 7.6446 4.4707 -1.7269 H 0 0 0 0 0 0 8.2397 2.8760 -2.1268 H 0 0 0 0 0 0 7.9083 1.9156 -4.4938 H 0 0 0 0 0 0 8.0679 2.5138 -6.8877 H 0 0 0 0 0 0 7.8499 4.8807 -7.6060 H 0 0 0 0 0 0 7.4776 6.6671 -5.9213 H 0 0 0 0 0 0 7.3099 6.1017 -3.5185 H 0 0 0 0 0 0 6.1189 3.0202 -2.0576 N 0 3 0 0 0 0 5.9615 2.3315 -2.7810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 50 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 3 11 1 13 -1 50 1 M END > ZINC04347639 > 65.6002 > 0.000104691 > 1 > ZINC04347639-3675 $$$$ ZINC04350773 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.0189 0.2747 -2.5776 C 0 0 0 0 0 0 2.1608 0.4812 -0.1167 C 0 0 0 0 0 0 1.0330 1.4735 0.0894 C 0 0 0 0 0 0 -0.3117 1.0784 -0.0882 C 0 0 0 0 0 0 -1.3503 2.0131 0.0851 C 0 0 0 0 0 0 -1.0514 3.3415 0.4416 C 0 0 0 0 0 0 0.2861 3.7357 0.6324 C 0 0 0 0 0 0 1.3277 2.8045 0.4597 C 0 0 0 0 0 0 4.2703 0.2698 -1.4063 C 0 0 1 0 0 0 4.4169 -0.5218 -0.6687 H 0 0 0 0 0 0 4.9464 -0.1556 -2.7337 C 0 0 0 0 0 0 6.1298 0.7958 -2.8434 C 0 0 0 0 0 0 6.9152 0.7585 -3.7815 O 0 0 0 0 0 0 6.1441 1.6656 -1.8296 N 0 0 0 0 0 0 5.1138 1.4731 -1.0053 C 0 0 0 0 0 0 4.7689 2.2016 -0.0803 O 0 0 0 0 0 0 7.1275 2.7445 -1.6845 C 0 0 0 0 0 0 6.7069 4.0151 -2.4427 C 0 0 0 0 0 0 7.7216 5.1260 -2.2740 C 0 0 0 0 0 0 7.5981 6.0448 -1.2103 C 0 0 0 0 0 0 8.5467 7.0738 -1.0521 C 0 0 0 0 0 0 9.6217 7.1867 -1.9546 C 0 0 0 0 0 0 9.7488 6.2695 -3.0155 C 0 0 0 0 0 0 8.8011 5.2401 -3.1752 C 0 0 0 0 0 0 0.9757 0.5738 -2.4725 H 0 0 0 0 0 0 2.3578 0.7303 -3.5081 H 0 0 0 0 0 0 2.0411 -0.8108 -2.6868 H 0 0 0 0 0 0 2.8506 0.6027 0.7211 H 0 0 0 0 0 0 1.7905 -0.5442 -0.0570 H 0 0 0 0 0 0 -0.5671 0.0610 -0.3510 H 0 0 0 0 0 0 -2.3814 1.7134 -0.0461 H 0 0 0 0 0 0 -1.8509 4.0567 0.5816 H 0 0 0 0 0 0 0.5083 4.7541 0.9224 H 0 0 0 0 0 0 2.3460 3.1286 0.6305 H 0 0 0 0 0 0 5.3189 -1.1799 -2.6843 H 0 0 0 0 0 0 4.3523 -0.0620 -3.6393 H 0 0 0 0 0 0 7.2730 2.9780 -0.6275 H 0 0 0 0 0 0 8.1017 2.4078 -2.0465 H 0 0 0 0 0 0 6.5935 3.8052 -3.5077 H 0 0 0 0 0 0 5.7380 4.3714 -2.0904 H 0 0 0 0 0 0 6.7795 5.9667 -0.5097 H 0 0 0 0 0 0 8.4520 7.7780 -0.2378 H 0 0 0 0 0 0 10.3495 7.9763 -1.8330 H 0 0 0 0 0 0 10.5751 6.3563 -3.7067 H 0 0 0 0 0 0 8.9105 4.5400 -3.9912 H 0 0 0 0 0 0 2.8402 0.7207 -1.4203 N 0 3 1 0 0 0 2.8884 1.7335 -1.4605 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 9 46 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04350773 > 9_S_46_15_11_10 > 46_S_9_2_1_47 > 7.00093 > 7.95303e-05 > 1 > 9_S_46_15_11_10 > 46_S_9_2_1_47 > 9_S_46_15_11_10 > 46_S_9_2_1_47 > ZINC04350773-3676 $$$$ ZINC04350780 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.1805 -2.5128 0.7955 C 0 0 0 0 0 0 -0.9315 -1.6688 0.5269 C 0 0 0 0 0 0 -0.2951 -2.1382 -0.6497 O 0 0 0 0 0 0 0.8348 -1.5404 -1.0732 C 0 0 0 0 0 0 1.3583 -0.5860 -0.4969 O 0 0 0 0 0 0 1.3885 -2.1522 -2.3174 C 0 0 0 0 0 0 0.7581 -3.2410 -2.9634 C 0 0 0 0 0 0 1.3077 -3.7964 -4.1350 C 0 0 0 0 0 0 2.5031 -3.2775 -4.6887 C 0 0 0 0 0 0 3.1335 -2.1891 -4.0390 C 0 0 0 0 0 0 2.5804 -1.6344 -2.8695 C 0 0 0 0 0 0 3.0632 -3.8373 -5.8822 N 0 0 0 0 0 0 3.1921 -5.1531 -6.1274 C 0 0 0 0 0 0 2.8295 -6.0827 -5.4159 O 0 0 0 0 0 0 3.8311 -5.4093 -7.4864 C 0 0 0 0 0 0 4.0452 -3.9939 -8.0430 C 0 0 2 0 0 0 5.1180 -3.8183 -8.1392 H 0 0 0 0 0 0 3.5206 -3.1121 -6.9143 C 0 0 0 0 0 0 3.4645 -1.8937 -7.0598 O 0 0 0 0 0 0 1.8692 -3.7897 -9.3337 C 0 0 0 0 0 0 3.8534 -2.4694 -10.0116 C 0 0 0 0 0 0 3.6778 -2.5731 -11.5137 C 0 0 0 0 0 0 4.5946 -3.3244 -12.2823 C 0 0 0 0 0 0 4.4187 -3.4403 -13.6745 C 0 0 0 0 0 0 3.3320 -2.8046 -14.3037 C 0 0 0 0 0 0 2.4231 -2.0456 -13.5429 C 0 0 0 0 0 0 2.5955 -1.9267 -12.1508 C 0 0 0 0 0 0 -2.8862 -2.4450 -0.0326 H 0 0 0 0 0 0 -1.9222 -3.5629 0.9339 H 0 0 0 0 0 0 -2.6903 -2.1731 1.6972 H 0 0 0 0 0 0 -1.2048 -0.6193 0.4072 H 0 0 0 0 0 0 -0.2442 -1.7348 1.3717 H 0 0 0 0 0 0 -0.1524 -3.6653 -2.5638 H 0 0 0 0 0 0 0.7961 -4.6316 -4.5921 H 0 0 0 0 0 0 4.0491 -1.7615 -4.4224 H 0 0 0 0 0 0 3.0797 -0.8032 -2.3898 H 0 0 0 0 0 0 3.1839 -6.0429 -8.0925 H 0 0 0 0 0 0 4.7761 -5.9349 -7.3405 H 0 0 0 0 0 0 1.4205 -2.9455 -8.8064 H 0 0 0 0 0 0 1.4706 -3.7841 -10.3491 H 0 0 0 0 0 0 1.5082 -4.7061 -8.8670 H 0 0 0 0 0 0 3.3405 -1.5830 -9.6323 H 0 0 0 0 0 0 4.9157 -2.3136 -9.8149 H 0 0 0 0 0 0 5.4478 -3.8081 -11.8272 H 0 0 0 0 0 0 5.1221 -4.0083 -14.2688 H 0 0 0 0 0 0 3.2023 -2.8882 -15.3744 H 0 0 0 0 0 0 1.5982 -1.5474 -14.0346 H 0 0 0 0 0 0 1.8912 -1.3284 -11.5885 H 0 0 0 0 0 0 3.3594 -3.7083 -9.3486 N 0 3 1 0 0 0 3.6634 -4.4369 -9.9795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 49 1 0 0 0 18 19 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04350780 > 16_R_49_18_15_17 > 49_S_16_21_20_50 > 31.845 > 5.36356e-05 > 1 > 16_R_49_18_15_17 > 49_S_16_21_20_50 > 16_R_49_18_15_17 > 49_S_16_21_20_50 > ZINC04350780-3677 $$$$ ZINC04350790 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.1666 -1.2593 2.1736 C 0 0 0 0 0 0 2.1803 0.1382 1.5520 C 0 0 0 0 0 0 0.8397 0.5995 1.4581 O 0 0 0 0 0 0 0.6147 1.8533 0.9341 C 0 0 0 0 0 0 1.6306 2.7156 0.4569 C 0 0 0 0 0 0 1.2997 3.9815 -0.0602 C 0 0 0 0 0 0 -0.0419 4.4015 -0.1097 C 0 0 0 0 0 0 -1.0745 3.5556 0.3616 C 0 0 0 0 0 0 -0.7253 2.2842 0.8804 C 0 0 0 0 0 0 -2.4453 3.9699 0.3145 N 0 0 0 0 0 0 -2.8978 5.1903 0.6565 C 0 0 0 0 0 0 -2.2358 6.1520 1.0288 O 0 0 0 0 0 0 -4.4098 5.2947 0.4885 C 0 0 0 0 0 0 -4.7949 3.8863 0.0057 C 0 0 2 0 0 0 -5.3602 3.3632 0.7791 H 0 0 0 0 0 0 -3.4558 3.1855 -0.0878 C 0 0 0 0 0 0 -3.3978 2.0903 -0.6423 O 0 0 0 0 0 0 -4.9874 4.6713 -2.4019 C 0 0 0 0 0 0 -6.9288 3.6189 -1.2442 C 0 0 0 0 0 0 -7.5094 3.0614 -2.5292 C 0 0 0 0 0 0 -8.1555 3.9162 -3.4498 C 0 0 0 0 0 0 -8.6719 3.3965 -4.6520 C 0 0 0 0 0 0 -8.5484 2.0238 -4.9375 C 0 0 0 0 0 0 -7.9133 1.1674 -4.0187 C 0 0 0 0 0 0 -7.3955 1.6827 -2.8151 C 0 0 0 0 0 0 1.7229 -1.2396 3.1691 H 0 0 0 0 0 0 1.5895 -1.9533 1.5624 H 0 0 0 0 0 0 3.1781 -1.6554 2.2658 H 0 0 0 0 0 0 2.6388 0.0946 0.5628 H 0 0 0 0 0 0 2.7725 0.8104 2.1750 H 0 0 0 0 0 0 2.6719 2.4313 0.4791 H 0 0 0 0 0 0 2.0829 4.6353 -0.4168 H 0 0 0 0 0 0 -0.2576 5.3830 -0.5082 H 0 0 0 0 0 0 -1.4817 1.6089 1.2530 H 0 0 0 0 0 0 -4.8589 5.5248 1.4557 H 0 0 0 0 0 0 -4.6534 6.1069 -0.1944 H 0 0 0 0 0 0 -3.9008 4.7673 -2.4188 H 0 0 0 0 0 0 -5.2767 4.3008 -3.3867 H 0 0 0 0 0 0 -5.4178 5.6674 -2.2906 H 0 0 0 0 0 0 -7.2115 2.9405 -0.4369 H 0 0 0 0 0 0 -7.3789 4.5854 -1.0095 H 0 0 0 0 0 0 -8.2701 4.9726 -3.2491 H 0 0 0 0 0 0 -9.1713 4.0469 -5.3576 H 0 0 0 0 0 0 -8.9506 1.6250 -5.8592 H 0 0 0 0 0 0 -7.8320 0.1114 -4.2398 H 0 0 0 0 0 0 -6.9222 1.0004 -2.1220 H 0 0 0 0 0 0 -5.4515 3.7447 -1.3300 N 0 3 2 0 0 0 -5.1309 2.8242 -1.6245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 47 1 0 0 0 16 17 2 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04350790 > 14_R_47_16_13_15 > 47_R_14_19_18_48 > 30.0408 > 0.000100508 > 1 > 14_R_47_16_13_15 > 47_R_14_19_18_48 > 14_R_47_16_13_15 > 47_R_14_19_18_48 > ZINC04350790-3678 $$$$ ZINC04355103 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.9443 2.4485 7.7218 C 0 0 0 0 0 0 -0.7659 3.3378 7.0141 C 0 0 0 0 0 0 -2.2055 2.1131 5.3975 C 0 0 0 0 0 0 -1.7456 2.8212 4.0985 C 0 0 0 0 0 0 -2.0059 2.0084 2.9160 N 0 0 0 0 0 0 -3.2349 1.7846 2.4311 C 0 0 0 0 0 0 -4.2257 2.2079 3.0206 O 0 0 0 0 0 0 -3.3607 0.9218 1.2286 C 0 0 0 0 0 0 -4.3184 -0.0010 0.9011 C 0 0 0 0 0 0 -4.0126 -0.5854 -0.3562 C 0 0 0 0 0 0 -2.8583 0.0077 -0.7865 C 0 0 0 0 0 0 -2.4520 0.9359 0.1639 N 0 0 0 0 0 0 -1.3045 1.7421 0.0158 C 0 0 0 0 0 0 -1.4410 3.1401 -0.1693 C 0 0 0 0 0 0 -0.2974 3.9598 -0.2895 C 0 0 0 0 0 0 0.9675 3.3498 -0.2242 C 0 0 0 0 0 0 1.1009 1.9774 -0.0505 C 0 0 0 0 0 0 -0.0247 1.1448 0.0713 C 0 0 0 0 0 0 2.5460 1.5575 -0.0430 C 0 0 0 0 0 0 3.3060 2.8459 -0.4401 C 0 0 0 0 0 0 2.3062 4.0242 -0.3554 C 0 0 0 0 0 0 -5.4606 -0.3719 1.7253 C 0 0 0 0 0 0 -6.3622 -0.6682 2.3860 N 0 0 0 0 0 0 -2.5452 1.4925 8.0658 H 0 0 0 0 0 0 -2.9479 3.1366 8.5689 H 0 0 0 0 0 0 -3.9848 2.2931 7.4299 H 0 0 0 0 0 0 -0.2235 3.8630 6.2274 H 0 0 0 0 0 0 -0.7774 3.9965 7.8843 H 0 0 0 0 0 0 -0.1975 2.4445 7.2798 H 0 0 0 0 0 0 -3.2370 1.7761 5.2841 H 0 0 0 0 0 0 -1.6152 1.2104 5.5663 H 0 0 0 0 0 0 -0.6766 3.0340 4.1222 H 0 0 0 0 0 0 -2.2542 3.7806 3.9792 H 0 0 0 0 0 0 -1.2279 1.6540 2.3746 H 0 0 0 0 0 0 -4.5710 -1.3476 -0.8822 H 0 0 0 0 0 0 -2.2890 -0.1376 -1.6953 H 0 0 0 0 0 0 -2.4255 3.5827 -0.2265 H 0 0 0 0 0 0 -0.3933 5.0252 -0.4439 H 0 0 0 0 0 0 0.0859 0.0766 0.1944 H 0 0 0 0 0 0 2.8256 1.2250 0.9570 H 0 0 0 0 0 0 2.7282 0.7422 -0.7446 H 0 0 0 0 0 0 3.6261 2.7458 -1.4784 H 0 0 0 0 0 0 4.2070 3.0088 0.1521 H 0 0 0 0 0 0 2.3466 4.6606 -1.2406 H 0 0 0 0 0 0 2.4924 4.6406 0.5246 H 0 0 0 0 0 0 -2.1471 2.9927 6.5944 N 0 3 0 0 0 0 -2.6072 3.8549 6.3296 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 46 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 3 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04355103 > 33.7621 > 7.27033e-05 > 1 > ZINC04355103-3679 $$$$ ZINC04356376 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 5.7209 -2.0569 1.3659 C 0 0 0 0 0 0 4.8645 -1.2635 2.3280 C 0 0 0 0 0 0 3.8454 -0.4323 2.0838 C 0 0 0 0 0 0 3.1857 -0.0095 0.8753 C 0 0 0 0 0 0 2.1571 0.8688 0.9579 C 0 0 0 0 0 0 1.7287 1.3886 2.2860 C 0 0 0 0 0 0 0.7740 2.1605 2.3600 O 0 0 0 0 0 0 2.4004 0.9696 3.4451 N 0 0 0 0 0 0 3.3803 0.1310 3.3149 C 0 0 0 0 0 0 4.1882 -0.4141 4.3062 N 0 0 0 0 0 0 5.0848 -1.2844 3.6818 N 0 0 0 0 0 0 5.8927 -1.6530 4.1675 H 0 0 0 0 0 0 4.2130 -0.3502 5.6531 C 0 0 0 0 0 0 4.3642 0.8955 6.2994 C 0 0 0 0 0 0 4.3976 0.9679 7.7058 C 0 0 0 0 0 0 4.2786 -0.2055 8.4748 C 0 0 0 0 0 0 4.1239 -1.4513 7.8371 C 0 0 0 0 0 0 4.0905 -1.5239 6.4306 C 0 0 0 0 0 0 1.4274 1.3713 -0.2814 C 0 0 0 0 0 0 -0.7936 1.4626 -1.3950 C 0 0 0 0 0 0 -2.2145 0.9651 -1.2538 C 0 0 0 0 0 0 -2.6164 -0.2370 -1.8964 C 0 0 0 0 0 0 -3.9363 -0.7233 -1.7531 C 0 0 0 0 0 0 -4.8258 0.0175 -0.9599 C 0 0 0 0 0 0 -4.4391 1.1848 -0.3372 C 0 0 0 0 0 0 -3.1369 1.6928 -0.4618 C 0 0 0 0 0 0 -5.4823 1.6961 0.3611 O 0 0 0 0 0 0 -6.5573 0.8146 0.1480 C 0 0 0 0 0 0 -6.1253 -0.2411 -0.6730 O 0 0 0 0 0 0 6.2140 -1.3907 0.6574 H 0 0 0 0 0 0 6.4910 -2.6204 1.8940 H 0 0 0 0 0 0 5.1083 -2.7637 0.8057 H 0 0 0 0 0 0 3.5307 -0.3922 -0.0741 H 0 0 0 0 0 0 4.4536 1.8013 5.7171 H 0 0 0 0 0 0 4.5134 1.9243 8.1954 H 0 0 0 0 0 0 4.3034 -0.1495 9.5543 H 0 0 0 0 0 0 4.0283 -2.3510 8.4283 H 0 0 0 0 0 0 3.9638 -2.4840 5.9517 H 0 0 0 0 0 0 1.9145 0.9947 -1.1826 H 0 0 0 0 0 0 1.4982 2.4607 -0.3133 H 0 0 0 0 0 0 -0.7851 2.5545 -1.4064 H 0 0 0 0 0 0 -0.3740 1.1268 -2.3453 H 0 0 0 0 0 0 -1.9261 -0.7966 -2.5124 H 0 0 0 0 0 0 -4.2612 -1.6331 -2.2383 H 0 0 0 0 0 0 -2.8738 2.6152 0.0365 H 0 0 0 0 0 0 -7.3771 1.3451 -0.3393 H 0 0 0 0 0 0 -6.9064 0.4189 1.1030 H 0 0 0 0 0 0 0.0072 0.9530 -0.2674 N 0 3 0 0 0 0 -0.4182 1.2928 0.5868 H 0 0 0 0 0 0 -0.0542 -0.0555 -0.2618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC04356376 > 62.5584 > 7.4734e-05 > 1 > ZINC04356376-3680 $$$$ ZINC04357492 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.7565 -1.5788 2.6964 C 0 0 0 0 0 0 3.9778 -1.1018 1.2579 C 0 0 0 0 0 0 3.1024 -0.0135 0.9820 O 0 0 0 0 0 0 3.4297 0.8442 -0.0080 C 0 0 0 0 0 0 4.3219 0.6138 -0.8205 O 0 0 0 0 0 0 2.6403 2.0660 0.0317 C 0 0 0 0 0 0 3.2448 3.3039 0.0612 C 0 0 0 0 0 0 2.2746 4.2958 0.1708 N 0 0 0 0 0 0 1.0201 3.7080 0.1803 C 0 0 0 0 0 0 1.2121 2.2938 0.0808 C 0 0 0 0 0 0 0.0337 1.4849 0.0470 C 0 0 0 0 0 0 -1.2517 2.0736 0.1434 C 0 0 0 0 0 0 -1.3994 3.4650 0.2567 C 0 0 0 0 0 0 -0.2612 4.2806 0.2695 C 0 0 0 0 0 0 -2.3688 1.2913 0.1375 O 0 0 0 0 0 0 0.1295 -0.0249 -0.1416 C 0 0 0 0 0 0 -0.7171 -0.5018 2.1588 C 0 0 0 0 0 0 0.4868 -2.2225 0.8888 C 0 0 0 0 0 0 2.5414 5.7234 0.2690 C 0 0 0 0 0 0 4.7162 3.6227 0.0488 C 0 0 0 0 0 0 5.4125 3.1986 1.6708 S 0 0 0 0 0 0 7.1457 3.0138 1.4118 C 0 0 0 0 0 0 7.6282 2.1417 0.4145 C 0 0 0 0 0 0 9.0160 1.9989 0.2187 C 0 0 0 0 0 0 9.9196 2.7228 1.0216 C 0 0 0 0 0 0 9.4358 3.5872 2.0235 C 0 0 0 0 0 0 8.0482 3.7309 2.2205 C 0 0 0 0 0 0 4.4289 -2.4048 2.9323 H 0 0 0 0 0 0 3.9657 -0.7782 3.4075 H 0 0 0 0 0 0 2.7383 -1.9234 2.8654 H 0 0 0 0 0 0 3.7994 -1.9101 0.5478 H 0 0 0 0 0 0 5.0198 -0.7950 1.1441 H 0 0 0 0 0 0 -2.3766 3.9236 0.3295 H 0 0 0 0 0 0 -0.3772 5.3514 0.3453 H 0 0 0 0 0 0 -3.1774 1.7847 0.0610 H 0 0 0 0 0 0 -0.7576 -0.3977 -0.6564 H 0 0 0 0 0 0 0.9524 -0.2371 -0.8244 H 0 0 0 0 0 0 -1.7111 -0.7703 1.7972 H 0 0 0 0 0 0 -0.5236 -1.0745 3.0667 H 0 0 0 0 0 0 -0.7344 0.5496 2.4484 H 0 0 0 0 0 0 1.3124 -2.4124 0.2011 H 0 0 0 0 0 0 0.7038 -2.7542 1.8162 H 0 0 0 0 0 0 -0.4174 -2.6563 0.4578 H 0 0 0 0 0 0 2.9328 6.0926 -0.6795 H 0 0 0 0 0 0 1.6372 6.2798 0.5113 H 0 0 0 0 0 0 3.2713 5.9120 1.0574 H 0 0 0 0 0 0 5.2185 3.0622 -0.7387 H 0 0 0 0 0 0 4.9175 4.6721 -0.1632 H 0 0 0 0 0 0 6.9428 1.5749 -0.1984 H 0 0 0 0 0 0 9.3890 1.3329 -0.5461 H 0 0 0 0 0 0 10.9846 2.6134 0.8712 H 0 0 0 0 0 0 10.1291 4.1400 2.6413 H 0 0 0 0 0 0 7.6788 4.3935 2.9898 H 0 0 0 0 0 0 0.3193 -0.7701 1.1304 N 0 3 0 0 0 0 1.1972 -0.4287 1.5058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 54 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 54 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 54 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04357492 > 4.04947 > 0.0001076 > 1 > ZINC04357492-3681 $$$$ ZINC04359595 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.1884 11.6638 4.8598 C 0 0 0 0 0 0 0.0511 11.5185 3.8461 C 0 0 0 0 0 0 -0.6632 10.3249 4.1210 O 0 0 0 0 0 0 -1.7329 10.0078 3.3794 C 0 0 0 0 0 0 -2.1143 10.6246 2.3852 O 0 0 0 0 0 0 -2.4285 8.7010 3.8417 C 0 0 0 0 0 0 -3.6931 8.3788 2.9879 C 0 0 0 0 0 0 -3.4097 7.9956 1.5181 C 0 0 0 0 0 0 -1.1685 7.1999 2.1478 C 0 0 0 0 0 0 -1.4547 7.5067 3.6306 C 0 0 0 0 0 0 -2.1943 6.4858 -0.0025 C 0 0 0 0 0 0 -1.5337 5.1411 -0.1037 C 0 0 0 0 0 0 -0.2090 4.8664 -0.3268 C 0 0 0 0 0 0 -0.0453 3.4441 -0.3258 C 0 0 0 0 0 0 1.0441 2.5539 -0.4904 C 0 0 0 0 0 0 0.8607 1.1589 -0.4236 C 0 0 0 0 0 0 -0.4177 0.6212 -0.1901 C 0 0 0 0 0 0 -1.5179 1.4812 -0.0219 C 0 0 0 0 0 0 -1.3334 2.8753 -0.0898 C 0 0 0 0 0 0 -2.2276 3.9381 0.0426 N 0 0 0 0 0 0 -3.6577 3.8029 0.2822 C 0 0 0 0 0 0 0.8782 5.7616 -0.5099 C 0 0 0 0 0 0 1.7020 6.5637 -0.6028 N 0 0 0 0 0 0 -2.8522 8.8687 5.3167 C 0 0 0 0 0 0 -3.8684 9.7988 5.6522 C 0 0 0 0 0 0 -4.2803 9.9751 6.9865 C 0 0 0 0 0 0 -3.6800 9.2270 8.0136 C 0 0 0 0 0 0 -2.6628 8.3080 7.7032 C 0 0 0 0 0 0 -2.2497 8.1308 6.3688 C 0 0 0 0 0 0 0.8021 11.7100 5.8786 H 0 0 0 0 0 0 1.8814 10.8245 4.8004 H 0 0 0 0 0 0 1.7550 12.5773 4.6782 H 0 0 0 0 0 0 0.4511 11.4892 2.8315 H 0 0 0 0 0 0 -0.6203 12.3763 3.9104 H 0 0 0 0 0 0 -4.3811 9.2257 2.9896 H 0 0 0 0 0 0 -4.2406 7.5646 3.4657 H 0 0 0 0 0 0 -3.0611 8.8556 0.9447 H 0 0 0 0 0 0 -4.3490 7.6925 1.0521 H 0 0 0 0 0 0 -0.4887 6.3483 2.1061 H 0 0 0 0 0 0 -0.6449 8.0314 1.6709 H 0 0 0 0 0 0 -0.5062 7.6933 4.1392 H 0 0 0 0 0 0 -1.8688 6.6088 4.0922 H 0 0 0 0 0 0 -1.6003 7.2470 -0.5128 H 0 0 0 0 0 0 -3.1434 6.4554 -0.5398 H 0 0 0 0 0 0 2.0360 2.9429 -0.6742 H 0 0 0 0 0 0 1.7055 0.4948 -0.5555 H 0 0 0 0 0 0 -0.5513 -0.4519 -0.1431 H 0 0 0 0 0 0 -2.4936 1.0544 0.1544 H 0 0 0 0 0 0 -3.9114 4.1650 1.2781 H 0 0 0 0 0 0 -4.2220 4.3573 -0.4682 H 0 0 0 0 0 0 -3.9637 2.7586 0.2139 H 0 0 0 0 0 0 -4.3406 10.4048 4.8927 H 0 0 0 0 0 0 -5.0543 10.6910 7.2257 H 0 0 0 0 0 0 -3.9928 9.3649 9.0393 H 0 0 0 0 0 0 -2.1937 7.7418 8.4958 H 0 0 0 0 0 0 -1.4544 7.4235 6.1937 H 0 0 0 0 0 0 -2.4231 6.8909 1.4089 N 0 3 0 0 0 0 -2.8348 6.0837 1.8571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 57 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 57 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 11 57 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04359595 > 36.2194 > 0.000115364 > 1 > ZINC04359595-3682 $$$$ ZINC04362638 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.0190 1.7504 2.2365 C 0 0 0 0 0 0 0.4492 1.4875 -0.1519 C 0 0 0 0 0 0 -0.7083 1.4094 -1.1632 C 0 0 0 0 0 0 -1.5864 2.5789 -1.0841 N 0 0 0 0 0 0 -2.0296 2.9487 0.2624 C 0 0 0 0 0 0 -0.8563 3.0225 1.2540 C 0 0 0 0 0 0 -2.1356 3.1348 -2.1940 C 0 0 0 0 0 0 -2.4696 2.3362 -3.3127 C 0 0 0 0 0 0 -3.0392 2.9128 -4.4638 C 0 0 0 0 0 0 -3.2876 4.2980 -4.5151 C 0 0 0 0 0 0 -2.9490 5.1046 -3.4115 C 0 0 0 0 0 0 -2.3804 4.5265 -2.2594 C 0 0 0 0 0 0 -3.8831 4.9133 -5.7653 C 0 0 0 0 0 0 -2.8414 5.2376 -6.7322 N 0 0 2 0 0 0 -3.2056 5.4380 -8.3902 S 0 0 0 0 0 0 -2.0029 5.0166 -9.1185 O 0 0 0 0 0 0 -4.5048 4.7973 -8.6322 O 0 0 0 0 0 0 -3.3885 7.2577 -8.5538 C 0 0 0 0 0 0 -3.7214 7.6421 -9.9840 C 0 0 0 0 0 0 -2.6870 7.9236 -10.9024 C 0 0 0 0 0 0 -2.9969 8.2896 -12.2263 C 0 0 0 0 0 0 -4.3403 8.3764 -12.6384 C 0 0 0 0 0 0 -5.3747 8.0937 -11.7261 C 0 0 0 0 0 0 -5.0672 7.7275 -10.4017 C 0 0 0 0 0 0 1.7537 2.5380 2.0590 H 0 0 0 0 0 0 0.6083 1.8917 3.2376 H 0 0 0 0 0 0 1.5429 0.7930 2.2302 H 0 0 0 0 0 0 1.0047 0.5481 -0.1623 H 0 0 0 0 0 0 1.1481 2.2690 -0.4570 H 0 0 0 0 0 0 -0.2869 1.3174 -2.1665 H 0 0 0 0 0 0 -1.3042 0.5103 -0.9957 H 0 0 0 0 0 0 -2.5706 3.8957 0.2661 H 0 0 0 0 0 0 -2.7538 2.2029 0.5955 H 0 0 0 0 0 0 -0.2225 3.8778 1.0108 H 0 0 0 0 0 0 -1.2421 3.1921 2.2608 H 0 0 0 0 0 0 -2.3122 1.2681 -3.3038 H 0 0 0 0 0 0 -3.2892 2.2868 -5.3095 H 0 0 0 0 0 0 -3.1196 6.1711 -3.4479 H 0 0 0 0 0 0 -2.1180 5.1774 -1.4396 H 0 0 0 0 0 0 -4.5858 4.2022 -6.2040 H 0 0 0 0 0 0 -4.4548 5.8112 -5.5278 H 0 0 0 0 0 0 -1.9242 4.8254 -6.5715 H 0 0 0 0 0 0 -4.1782 7.5815 -7.8805 H 0 0 0 0 0 0 -2.4552 7.7206 -8.2415 H 0 0 0 0 0 0 -1.6506 7.8506 -10.6047 H 0 0 0 0 0 0 -2.2031 8.4990 -12.9288 H 0 0 0 0 0 0 -4.5772 8.6536 -13.6555 H 0 0 0 0 0 0 -6.4054 8.1527 -12.0448 H 0 0 0 0 0 0 -5.8725 7.5028 -9.7169 H 0 0 0 0 0 0 -0.0530 1.7756 1.2142 N 0 3 0 0 0 0 -0.6976 1.0284 1.4310 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 50 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04362638 > 14.7513 > 8.72762e-05 > 1 > 14_R_15_13_42 > 14_R_15_13_42 > ZINC04362638-3683 $$$$ ZINC04362993 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -5.5499 -8.8264 -3.3917 C 0 0 0 0 0 0 -4.1360 -9.3301 -3.0323 C 0 0 0 0 0 0 -3.3329 -9.5159 -4.3311 C 0 0 0 0 0 0 -4.1829 -10.6782 -2.2823 C 0 0 0 0 0 0 -3.3907 -8.3432 -2.3046 O 0 0 0 0 0 0 -3.7253 -7.8760 -1.0759 C 0 0 0 0 0 0 -4.7271 -8.2091 -0.4501 O 0 0 0 0 0 0 -2.7800 -6.9423 -0.6245 N 0 0 0 0 0 0 -2.9452 -6.2837 0.6742 C 0 0 0 0 0 0 -3.0406 -4.7604 0.4920 C 0 0 0 0 0 0 -1.7114 -4.9354 -1.5878 C 0 0 0 0 0 0 -1.6292 -6.4620 -1.4037 C 0 0 0 0 0 0 -1.9479 -2.7465 -0.4182 C 0 0 0 0 0 0 -0.5869 -2.1190 -0.8085 C 0 0 0 0 0 0 -0.6155 -0.6621 -0.7435 N 0 0 0 0 0 0 -0.6809 0.0234 0.4052 C 0 0 0 0 0 0 -0.7752 -0.5451 1.4912 O 0 0 0 0 0 0 -0.5646 1.5141 0.2930 C 0 0 0 0 0 0 -1.0948 2.2090 -0.8206 C 0 0 0 0 0 0 -0.9869 3.6117 -0.9003 C 0 0 0 0 0 0 -0.3580 4.3308 0.1335 C 0 0 0 0 0 0 0.1568 3.6488 1.2518 C 0 0 0 0 0 0 0.0490 2.2466 1.3329 C 0 0 0 0 0 0 -5.5144 -7.8658 -3.9059 H 0 0 0 0 0 0 -6.0598 -9.5306 -4.0504 H 0 0 0 0 0 0 -6.1825 -8.7082 -2.5117 H 0 0 0 0 0 0 -2.3175 -9.8582 -4.1271 H 0 0 0 0 0 0 -3.7994 -10.2545 -4.9846 H 0 0 0 0 0 0 -3.2589 -8.5844 -4.8933 H 0 0 0 0 0 0 -4.7700 -10.6214 -1.3654 H 0 0 0 0 0 0 -4.6391 -11.4540 -2.8985 H 0 0 0 0 0 0 -3.1834 -11.0212 -2.0134 H 0 0 0 0 0 0 -2.0946 -6.5434 1.3064 H 0 0 0 0 0 0 -3.8265 -6.6389 1.2135 H 0 0 0 0 0 0 -3.0810 -4.2854 1.4745 H 0 0 0 0 0 0 -3.9761 -4.5109 -0.0135 H 0 0 0 0 0 0 -2.5441 -4.6953 -2.2522 H 0 0 0 0 0 0 -0.8046 -4.5958 -2.0889 H 0 0 0 0 0 0 -0.7199 -6.7302 -0.8634 H 0 0 0 0 0 0 -1.5250 -6.9308 -2.3832 H 0 0 0 0 0 0 -2.2711 -2.3402 0.5413 H 0 0 0 0 0 0 -2.7189 -2.4616 -1.1366 H 0 0 0 0 0 0 -0.3010 -2.3952 -1.8235 H 0 0 0 0 0 0 0.2067 -2.4791 -0.1496 H 0 0 0 0 0 0 -0.4577 -0.1200 -1.5817 H 0 0 0 0 0 0 -1.5995 1.6830 -1.6170 H 0 0 0 0 0 0 -1.3920 4.1416 -1.7510 H 0 0 0 0 0 0 -0.2775 5.4072 0.0738 H 0 0 0 0 0 0 0.6312 4.2022 2.0502 H 0 0 0 0 0 0 0.4411 1.7324 2.1998 H 0 0 0 0 0 0 -1.8924 -4.2267 -0.2900 N 0 3 0 0 0 0 -1.0765 -4.4291 0.2722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 51 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04362993 > 34.7395 > 7.20993e-05 > 1 > ZINC04362993-3684 $$$$ ZINC04366800 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.1516 -1.3497 9.7975 C 0 0 0 0 0 0 -4.1910 -1.6960 8.8278 C 0 0 0 0 0 0 -4.0830 -0.9437 7.6419 C 0 0 0 0 0 0 -4.9362 0.1589 7.4231 C 0 0 0 0 0 0 -5.8979 0.5025 8.3963 C 0 0 0 0 0 0 -6.0048 -0.2507 9.5814 C 0 0 0 0 0 0 -4.8299 0.9682 6.1455 C 0 0 0 0 0 0 -5.8017 0.4712 5.0665 C 0 0 0 0 0 0 -5.6781 1.2591 3.7760 C 0 0 0 0 0 0 -5.0067 0.7347 2.6585 C 0 0 0 0 0 0 -4.9511 1.5012 1.4725 C 0 0 0 0 0 0 -5.5653 2.7812 1.4663 C 0 0 0 0 0 0 -5.5653 3.6159 0.3190 C 0 0 0 0 0 0 -6.1744 4.8835 0.3596 C 0 0 0 0 0 0 -6.7908 5.3307 1.5398 C 0 0 0 0 0 0 -6.7973 4.5031 2.6761 C 0 0 0 0 0 0 -6.2009 3.2307 2.6601 C 0 0 0 0 0 0 -6.2306 2.4807 3.7767 N 0 0 0 0 0 0 -4.2046 0.9542 0.2585 C 0 0 1 0 0 0 -4.7998 1.1332 -0.6392 H 0 0 0 0 0 0 -2.8044 1.5934 0.1286 C 0 0 2 0 0 0 -2.8937 2.6764 0.2327 H 0 0 0 0 0 0 -2.1396 1.3079 -1.2370 C 0 0 0 0 0 0 -0.7054 1.8583 -1.2878 C 0 0 0 0 0 0 0.1188 1.3081 -0.1138 C 0 0 0 0 0 0 -0.5701 1.5992 1.2309 C 0 0 0 0 0 0 -3.9821 -0.4428 0.3554 O 0 0 0 0 0 0 -5.2343 -1.9263 10.7079 H 0 0 0 0 0 0 -3.5375 -2.5397 8.9972 H 0 0 0 0 0 0 -3.3424 -1.2202 6.9064 H 0 0 0 0 0 0 -6.5586 1.3437 8.2399 H 0 0 0 0 0 0 -6.7417 0.0147 10.3262 H 0 0 0 0 0 0 -3.8050 0.9256 5.7772 H 0 0 0 0 0 0 -5.0313 2.0170 6.3702 H 0 0 0 0 0 0 -6.8281 0.5495 5.4290 H 0 0 0 0 0 0 -5.6309 -0.5872 4.8685 H 0 0 0 0 0 0 -4.5865 -0.2599 2.7286 H 0 0 0 0 0 0 -5.1233 3.3191 -0.6181 H 0 0 0 0 0 0 -6.1826 5.5181 -0.5181 H 0 0 0 0 0 0 -7.2654 6.3024 1.5740 H 0 0 0 0 0 0 -7.2771 4.8394 3.5835 H 0 0 0 0 0 0 -2.7312 1.7494 -2.0410 H 0 0 0 0 0 0 -2.1206 0.2343 -1.4349 H 0 0 0 0 0 0 -0.7214 2.9493 -1.2534 H 0 0 0 0 0 0 -0.2336 1.5907 -2.2353 H 0 0 0 0 0 0 0.2631 0.2329 -0.2368 H 0 0 0 0 0 0 1.1179 1.7482 -0.1240 H 0 0 0 0 0 0 -0.0120 1.1390 2.0480 H 0 0 0 0 0 0 -0.5787 2.6739 1.4229 H 0 0 0 0 0 0 -4.8310 -0.8724 0.3220 H 0 0 0 0 0 0 -1.9605 1.0905 1.2360 N 0 3 0 0 0 0 -1.9884 0.0825 1.1338 H 0 0 0 0 0 0 -2.4252 1.3151 2.1054 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 51 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC04366800 > 19_S_27_21_11_20 > 21_S_51_19_23_22 > -6.20926 > 8.62064e-05 > 1 > 19_S_27_21_11_20 > 21_S_51_19_23_22 > 19_S_27_21_11_20 > 21_S_51_19_23_22 > ZINC04366800-3685 $$$$ ZINC04366902 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.0715 13.1384 1.8173 C 0 0 0 0 0 0 -4.6618 12.8489 0.4279 C 0 0 0 0 0 0 -5.3966 10.9094 -0.9522 C 0 0 0 0 0 0 -6.6484 10.4274 -0.2026 C 0 0 0 0 0 0 -2.9787 11.2789 -0.5223 C 0 0 0 0 0 0 -2.4992 9.8781 -0.1080 C 0 0 1 0 0 0 -2.9540 9.1088 -0.7359 H 0 0 0 0 0 0 -0.9776 9.7006 -0.0881 C 0 0 0 0 0 0 -0.6556 8.3929 0.4695 N 0 0 0 0 0 0 0.5647 7.8884 0.7816 C 0 0 0 0 0 0 1.6686 8.7692 0.8003 C 0 0 0 0 0 0 2.9553 8.3067 1.1019 C 0 0 0 0 0 0 3.1683 6.9503 1.3914 C 0 0 0 0 0 0 2.0776 6.0460 1.3884 C 0 0 0 0 0 0 0.7596 6.4982 1.0857 C 0 0 0 0 0 0 -0.3929 5.5254 1.0724 C 0 0 0 0 0 0 -1.4266 5.7649 0.4320 O 0 0 0 0 0 0 -0.3273 4.3149 1.9331 C 0 0 0 0 0 0 -1.5365 3.7296 2.3823 C 0 0 0 0 0 0 -1.5237 2.5729 3.1858 C 0 0 0 0 0 0 -0.2988 1.9815 3.5426 C 0 0 0 0 0 0 0.9076 2.5484 3.0930 C 0 0 0 0 0 0 0.8948 3.7103 2.2955 C 0 0 0 0 0 0 2.4331 4.3450 1.7403 S 0 0 0 0 0 0 4.5828 6.4864 1.7051 C 0 0 0 0 0 0 -2.9012 9.6769 1.2297 O 0 0 0 0 0 0 -4.3422 14.1427 2.1470 H 0 0 0 0 0 0 -4.4509 12.4412 2.5660 H 0 0 0 0 0 0 -2.9830 13.0811 1.8326 H 0 0 0 0 0 0 -4.2996 13.5734 -0.3039 H 0 0 0 0 0 0 -5.7396 13.0032 0.4912 H 0 0 0 0 0 0 -5.6620 11.6478 -1.7113 H 0 0 0 0 0 0 -4.9905 10.0535 -1.4934 H 0 0 0 0 0 0 -7.3616 9.9803 -0.8971 H 0 0 0 0 0 0 -6.4022 9.6654 0.5387 H 0 0 0 0 0 0 -7.1696 11.2365 0.3094 H 0 0 0 0 0 0 -2.3186 12.0181 -0.0667 H 0 0 0 0 0 0 -2.9045 11.4291 -1.6009 H 0 0 0 0 0 0 -0.5171 10.4858 0.5144 H 0 0 0 0 0 0 -0.5647 9.7795 -1.0960 H 0 0 0 0 0 0 -1.3183 7.6467 0.2453 H 0 0 0 0 0 0 1.5602 9.8196 0.5798 H 0 0 0 0 0 0 3.7823 9.0023 1.1050 H 0 0 0 0 0 0 -2.4877 4.1651 2.1100 H 0 0 0 0 0 0 -2.4528 2.1349 3.5236 H 0 0 0 0 0 0 -0.2829 1.0905 4.1542 H 0 0 0 0 0 0 1.8483 2.0873 3.3590 H 0 0 0 0 0 0 4.9095 5.7382 0.9820 H 0 0 0 0 0 0 5.2950 7.3110 1.6738 H 0 0 0 0 0 0 4.6294 6.0455 2.7015 H 0 0 0 0 0 0 -2.2368 9.0887 1.5935 H 0 0 0 0 0 0 -4.3682 11.4653 -0.0325 N 0 3 0 0 0 0 -4.3469 10.8613 0.7892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 52 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04366902 > 6_R_26_5_8_7 > 54.1979 > 4.85858e-05 > 1 > 6_R_26_5_8_7 > 6_R_26_5_8_7 > ZINC04366902-3686 $$$$ ZINC04366919 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.0721 -6.1135 -2.3777 C 0 0 0 0 0 0 0.9690 -4.6212 -2.1004 C 0 0 0 0 0 0 0.6270 -4.2013 -0.8057 C 0 0 0 0 0 0 0.5119 -2.8364 -0.5158 C 0 0 0 0 0 0 0.7366 -1.8604 -1.5115 C 0 0 0 0 0 0 1.1061 -2.2677 -2.8383 C 0 0 0 0 0 0 1.2124 -3.6626 -3.1151 C 0 0 0 0 0 0 1.6135 -4.2756 -4.7294 S 0 0 0 0 0 0 2.4650 -2.9373 -5.4780 C 0 0 0 0 0 0 3.3227 -3.2221 -6.5594 C 0 0 0 0 0 0 4.0102 -2.1841 -7.2142 C 0 0 0 0 0 0 3.8324 -0.8546 -6.7925 C 0 0 0 0 0 0 2.9691 -0.5694 -5.7169 C 0 0 0 0 0 0 2.2796 -1.6077 -5.0435 C 0 0 0 0 0 0 1.3659 -1.2534 -3.9248 C 0 0 0 0 0 0 0.9091 -0.1033 -3.8520 O 0 0 0 0 0 0 0.5892 -0.5556 -1.1716 N 0 0 0 0 0 0 0.1126 0.0108 0.0771 C 0 0 0 0 0 0 0.0042 1.5394 -0.0105 C 0 0 0 0 0 0 -0.6651 3.5695 1.2733 C 0 0 0 0 0 0 -1.5096 3.9460 2.5076 C 0 0 0 0 0 0 -0.6961 3.8817 3.8104 C 0 0 0 0 0 0 -2.1701 5.3213 2.3393 C 0 0 0 0 0 0 -2.5309 2.9680 2.5860 O 0 0 0 0 0 0 0.3575 -6.4104 -3.1463 H 0 0 0 0 0 0 2.0744 -6.3710 -2.7218 H 0 0 0 0 0 0 0.8655 -6.7058 -1.4862 H 0 0 0 0 0 0 0.4450 -4.9275 -0.0265 H 0 0 0 0 0 0 0.2419 -2.5635 0.4925 H 0 0 0 0 0 0 3.4522 -4.2428 -6.8906 H 0 0 0 0 0 0 4.6670 -2.4087 -8.0427 H 0 0 0 0 0 0 4.3538 -0.0539 -7.2985 H 0 0 0 0 0 0 2.8381 0.4596 -5.4128 H 0 0 0 0 0 0 0.6385 0.0643 -1.9823 H 0 0 0 0 0 0 0.8002 -0.2782 0.8742 H 0 0 0 0 0 0 -0.8604 -0.4263 0.3109 H 0 0 0 0 0 0 0.9758 1.9702 -0.2601 H 0 0 0 0 0 0 -0.6870 1.8154 -0.8096 H 0 0 0 0 0 0 0.2895 4.0986 1.2575 H 0 0 0 0 0 0 -1.2021 3.8537 0.3658 H 0 0 0 0 0 0 0.1280 4.5972 3.7979 H 0 0 0 0 0 0 -1.3127 4.1264 4.6773 H 0 0 0 0 0 0 -0.2705 2.8943 3.9908 H 0 0 0 0 0 0 -2.8032 5.3633 1.4513 H 0 0 0 0 0 0 -2.7961 5.5781 3.1955 H 0 0 0 0 0 0 -1.4226 6.1104 2.2422 H 0 0 0 0 0 0 -3.1876 3.2506 3.2161 H 0 0 0 0 0 0 -0.4668 2.1082 1.2647 N 0 3 0 0 0 0 0.1474 1.8532 2.0220 H 0 0 0 0 0 0 -1.3952 1.7640 1.4978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC04366919 > 31.3977 > 5.42056e-05 > 1 > ZINC04366919-3687 $$$$ ZINC04366921 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.7912 6.0884 -0.2263 C 0 0 0 0 0 0 3.3662 6.6096 -0.1152 C 0 0 0 0 0 0 3.1692 7.9697 0.1691 C 0 0 0 0 0 0 1.8719 8.4872 0.2685 C 0 0 0 0 0 0 0.7429 7.6586 0.0872 C 0 0 0 0 0 0 0.9219 6.2600 -0.1856 C 0 0 0 0 0 0 2.2508 5.7531 -0.2887 C 0 0 0 0 0 0 2.5845 4.0543 -0.6700 S 0 0 0 0 0 0 1.1279 3.2245 -0.1538 C 0 0 0 0 0 0 1.2174 1.8472 0.1316 C 0 0 0 0 0 0 0.0748 1.1267 0.5240 C 0 0 0 0 0 0 -1.1647 1.7833 0.6226 C 0 0 0 0 0 0 -1.2555 3.1579 0.3296 C 0 0 0 0 0 0 -0.1094 3.8956 -0.0565 C 0 0 0 0 0 0 -0.2600 5.3410 -0.3724 C 0 0 0 0 0 0 -1.3732 5.7824 -0.6919 O 0 0 0 0 0 0 -0.4858 8.2255 0.1769 N 0 0 0 0 0 0 -0.8362 9.6246 0.3494 C 0 0 0 0 0 0 -2.3600 9.8337 0.2825 C 0 0 0 0 0 0 -2.5428 11.8657 1.7062 C 0 0 0 0 0 0 -2.9687 13.3460 1.7272 C 0 0 0 0 0 0 -4.3183 13.4434 1.2955 O 0 0 0 0 0 0 -4.5083 12.9922 -0.0378 C 0 0 0 0 0 0 -4.1356 11.4999 -0.1133 C 0 0 0 0 0 0 4.9725 5.6781 -1.2204 H 0 0 0 0 0 0 5.5247 6.8761 -0.0537 H 0 0 0 0 0 0 4.9699 5.3022 0.5082 H 0 0 0 0 0 0 4.0159 8.6264 0.3082 H 0 0 0 0 0 0 1.7711 9.5392 0.4851 H 0 0 0 0 0 0 2.1679 1.3396 0.0465 H 0 0 0 0 0 0 0.1495 0.0707 0.7422 H 0 0 0 0 0 0 -2.0462 1.2307 0.9171 H 0 0 0 0 0 0 -2.2184 3.6439 0.4022 H 0 0 0 0 0 0 -1.2368 7.5814 -0.0769 H 0 0 0 0 0 0 -0.4398 9.9565 1.3099 H 0 0 0 0 0 0 -0.3394 10.2063 -0.4291 H 0 0 0 0 0 0 -2.7180 9.4208 -0.6631 H 0 0 0 0 0 0 -2.8598 9.2697 1.0729 H 0 0 0 0 0 0 -3.1243 11.3115 2.4460 H 0 0 0 0 0 0 -1.4983 11.7927 2.0108 H 0 0 0 0 0 0 -2.3219 13.9546 1.0926 H 0 0 0 0 0 0 -2.8901 13.7474 2.7384 H 0 0 0 0 0 0 -3.9104 13.5875 -0.7303 H 0 0 0 0 0 0 -5.5533 13.1355 -0.3156 H 0 0 0 0 0 0 -4.2499 11.1489 -1.1407 H 0 0 0 0 0 0 -4.8324 10.9202 0.4959 H 0 0 0 0 0 0 -2.7444 11.2673 0.3580 N 0 3 0 0 0 0 -2.1353 11.7544 -0.2861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04366921 > 79.6823 > 9.57144e-05 > 1 > ZINC04366921-3688 $$$$ ZINC04367486 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 6.5229 -0.9727 -2.5711 C 0 0 0 0 0 0 5.8014 0.1761 -4.6198 C 0 0 0 0 0 0 4.4099 0.3392 -2.5945 C 0 0 0 0 0 0 4.3925 0.7685 -1.1077 C 0 0 0 0 0 0 3.0523 1.1153 -0.6535 N 0 0 0 0 0 0 2.3977 2.2142 -1.0446 C 0 0 0 0 0 0 2.8781 2.9730 -1.8827 O 0 0 0 0 0 0 1.1233 2.5249 -0.3586 C 0 0 0 0 0 0 0.6575 3.7116 0.1396 C 0 0 0 0 0 0 -0.6333 3.5224 0.6990 C 0 0 0 0 0 0 -0.9448 2.2044 0.5105 C 0 0 0 0 0 0 0.1130 1.5813 -0.1419 N 0 0 0 0 0 0 0.0806 0.2225 -0.5326 C 0 0 0 0 0 0 -0.6706 -0.1325 -1.6709 C 0 0 0 0 0 0 -0.7584 -1.4793 -2.0685 C 0 0 0 0 0 0 -0.0967 -2.4734 -1.3244 C 0 0 0 0 0 0 0.6547 -2.1231 -0.1856 C 0 0 0 0 0 0 0.7496 -0.7703 0.2242 C 0 0 0 0 0 0 1.5025 -0.3678 1.3065 O 0 0 0 0 0 0 1.6882 -1.3085 2.3564 C 0 0 0 0 0 0 1.3770 4.9776 0.1318 C 0 0 0 0 0 0 1.9522 5.9806 0.1276 N 0 0 0 0 0 0 6.0146 -1.9128 -2.7930 H 0 0 0 0 0 0 7.5304 -1.0321 -2.9870 H 0 0 0 0 0 0 6.6322 -0.8936 -1.4891 H 0 0 0 0 0 0 5.3468 1.0828 -5.0239 H 0 0 0 0 0 0 6.8229 0.1315 -5.0015 H 0 0 0 0 0 0 5.2548 -0.6808 -5.0178 H 0 0 0 0 0 0 3.8452 -0.5855 -2.7288 H 0 0 0 0 0 0 3.8976 1.0909 -3.1969 H 0 0 0 0 0 0 5.0450 1.6296 -0.9458 H 0 0 0 0 0 0 4.7598 -0.0300 -0.4627 H 0 0 0 0 0 0 2.6160 0.5743 0.0887 H 0 0 0 0 0 0 -1.2598 4.2634 1.1762 H 0 0 0 0 0 0 -1.8342 1.6484 0.7755 H 0 0 0 0 0 0 -1.1919 0.6305 -2.2320 H 0 0 0 0 0 0 -1.3450 -1.7502 -2.9356 H 0 0 0 0 0 0 -0.1736 -3.5097 -1.6236 H 0 0 0 0 0 0 1.1513 -2.9115 0.3597 H 0 0 0 0 0 0 2.4114 -2.0764 2.0805 H 0 0 0 0 0 0 2.0750 -0.7942 3.2364 H 0 0 0 0 0 0 0.7490 -1.7857 2.6415 H 0 0 0 0 0 0 5.7856 0.1850 -3.1361 N 0 3 0 0 0 0 6.2861 1.0227 -2.8650 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 43 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 3 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04367486 > 31.5396 > 7.3463e-05 > 1 > ZINC04367486-3689 $$$$ ZINC04367616 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.5534 1.9581 3.3768 C 0 0 0 0 0 0 4.4914 1.1979 2.4541 C 0 0 0 0 0 0 4.2206 -0.0304 1.9470 C 0 0 0 0 0 0 5.2036 -0.6721 1.0277 C 0 0 0 0 0 0 6.4206 0.1231 0.7120 C 0 0 0 0 0 0 7.3982 -0.3767 -0.1751 C 0 0 0 0 0 0 8.5495 0.3807 -0.4632 C 0 0 0 0 0 0 8.7196 1.6493 0.1317 C 0 0 0 0 0 0 7.7503 2.1542 1.0194 C 0 0 0 0 0 0 6.6004 1.3940 1.3113 C 0 0 0 0 0 0 5.6676 1.8721 2.1589 N 0 0 0 0 0 0 9.4749 -0.1232 -1.3395 O 0 0 0 0 0 0 10.7763 -0.2023 -0.9155 C 0 0 0 0 0 0 11.7697 0.5338 -1.5912 C 0 0 0 0 0 0 13.1127 0.4619 -1.1719 C 0 0 0 0 0 0 13.4665 -0.3518 -0.0780 C 0 0 0 0 0 0 12.4775 -1.0960 0.5945 C 0 0 0 0 0 0 11.1345 -1.0235 0.1751 C 0 0 0 0 0 0 5.0255 -1.8160 0.6050 O 0 0 0 0 0 0 2.9193 -0.7923 2.1992 C 0 0 0 0 0 0 1.5514 -1.8897 3.9321 C 0 0 0 0 0 0 1.5554 -2.5344 5.3290 C 0 0 0 0 0 0 2.4693 -3.7656 5.3640 C 0 0 0 0 0 0 3.8759 -3.3899 4.8818 C 0 0 0 0 0 0 3.8335 -2.7202 3.4966 C 0 0 0 0 0 0 3.3343 1.3858 4.2780 H 0 0 0 0 0 0 3.9835 2.9096 3.6952 H 0 0 0 0 0 0 2.6140 2.1860 2.8708 H 0 0 0 0 0 0 7.2723 -1.3431 -0.6434 H 0 0 0 0 0 0 9.5983 2.2363 -0.0949 H 0 0 0 0 0 0 7.9024 3.1269 1.4646 H 0 0 0 0 0 0 11.5000 1.1540 -2.4336 H 0 0 0 0 0 0 13.8720 1.0276 -1.6926 H 0 0 0 0 0 0 14.4978 -0.4093 0.2409 H 0 0 0 0 0 0 12.7511 -1.7256 1.4288 H 0 0 0 0 0 0 10.3791 -1.5997 0.6879 H 0 0 0 0 0 0 5.8268 2.8000 2.5365 H 0 0 0 0 0 0 2.6791 -1.4661 1.3740 H 0 0 0 0 0 0 2.1124 -0.0587 2.2046 H 0 0 0 0 0 0 1.0986 -2.5716 3.2091 H 0 0 0 0 0 0 0.9230 -0.9975 3.9562 H 0 0 0 0 0 0 0.5401 -2.8221 5.6090 H 0 0 0 0 0 0 1.8804 -1.8102 6.0782 H 0 0 0 0 0 0 2.5132 -4.1757 6.3749 H 0 0 0 0 0 0 2.0571 -4.5550 4.7324 H 0 0 0 0 0 0 4.3488 -2.7241 5.6060 H 0 0 0 0 0 0 4.5023 -4.2833 4.8423 H 0 0 0 0 0 0 3.5070 -3.4386 2.7416 H 0 0 0 0 0 0 4.8501 -2.4304 3.2310 H 0 0 0 0 0 0 2.9286 -1.5340 3.4913 N 0 3 0 0 0 0 3.2895 -0.8928 4.1844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 19 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04367616 > 44.5712 > 0.00010741 > 1 > ZINC04367616-3690 $$$$ ZINC04367616 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.7332 2.0377 3.2298 C 0 0 0 0 0 0 4.8068 1.1363 2.6449 C 0 0 0 0 0 0 4.5212 -0.1421 2.1067 C 0 0 0 0 0 0 5.5969 -0.8711 1.5513 C 0 0 0 0 0 0 6.8980 -0.3237 1.5810 C 0 0 0 0 0 0 8.0078 -1.0258 1.0554 C 0 0 0 0 0 0 9.2938 -0.4581 1.1003 C 0 0 0 0 0 0 9.4773 0.8119 1.6844 C 0 0 0 0 0 0 8.3729 1.5099 2.2083 C 0 0 0 0 0 0 7.0799 0.9598 2.1649 C 0 0 0 0 0 0 6.0457 1.6510 2.6827 N 0 0 0 0 0 0 10.3466 -1.1748 0.5942 O 0 0 0 0 0 0 11.2056 -0.5404 -0.2665 C 0 0 0 0 0 0 10.7420 0.0202 -1.4764 C 0 0 0 0 0 0 11.6420 0.6645 -2.3480 C 0 0 0 0 0 0 13.0084 0.7454 -2.0158 C 0 0 0 0 0 0 13.4748 0.1796 -0.8133 C 0 0 0 0 0 0 12.5745 -0.4643 0.0582 C 0 0 0 0 0 0 5.3583 -2.1065 1.0126 O 0 0 0 0 0 0 3.1002 -0.7050 2.0704 C 0 0 0 0 0 0 1.2575 -1.6896 3.3760 C 0 0 0 0 0 0 0.8508 -2.3210 4.7188 C 0 0 0 0 0 0 1.6389 -3.6103 4.9805 C 0 0 0 0 0 0 3.1447 -3.3330 4.8896 C 0 0 0 0 0 0 3.5142 -2.6718 3.5492 C 0 0 0 0 0 0 3.1533 1.5229 3.9942 H 0 0 0 0 0 0 4.1736 2.9215 3.6960 H 0 0 0 0 0 0 3.0601 2.3879 2.4467 H 0 0 0 0 0 0 7.9119 -2.0046 0.6149 H 0 0 0 0 0 0 10.4649 1.2501 1.7295 H 0 0 0 0 0 0 8.5158 2.4837 2.6518 H 0 0 0 0 0 0 9.6959 -0.0424 -1.7362 H 0 0 0 0 0 0 11.2857 1.0947 -3.2729 H 0 0 0 0 0 0 13.6998 1.2378 -2.6851 H 0 0 0 0 0 0 14.5239 0.2368 -0.5605 H 0 0 0 0 0 0 12.9342 -0.9011 0.9783 H 0 0 0 0 0 0 6.0983 -2.4385 0.5205 H 0 0 0 0 0 0 2.9727 -1.3617 1.2077 H 0 0 0 0 0 0 2.4082 0.1197 1.8965 H 0 0 0 0 0 0 0.9668 -2.3465 2.5534 H 0 0 0 0 0 0 0.7068 -0.7569 3.2405 H 0 0 0 0 0 0 -0.2193 -2.5376 4.7196 H 0 0 0 0 0 0 1.0155 -1.6143 5.5342 H 0 0 0 0 0 0 1.3879 -4.0146 5.9631 H 0 0 0 0 0 0 1.3563 -4.3753 4.2547 H 0 0 0 0 0 0 3.4529 -2.6942 5.7193 H 0 0 0 0 0 0 3.6993 -4.2659 5.0078 H 0 0 0 0 0 0 3.3566 -3.3721 2.7265 H 0 0 0 0 0 0 4.5803 -2.4451 3.5673 H 0 0 0 0 0 0 2.7224 -1.4306 3.3146 N 0 3 0 0 0 0 2.9373 -0.8143 4.0844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04367616 > 16.885 > 7.1035e-05 > 1 > ZINC04367616-3691 $$$$ ZINC04368045 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.3402 -4.8320 -0.5832 C 0 0 0 0 0 0 3.0489 -4.2443 -0.6582 O 0 0 0 0 0 0 2.9247 -2.9023 -0.3799 C 0 0 0 0 0 0 4.0010 -2.0616 -0.0025 C 0 0 0 0 0 0 3.7812 -0.6967 0.2657 C 0 0 0 0 0 0 2.4854 -0.1561 0.1600 C 0 0 0 0 0 0 1.4033 -0.9854 -0.2181 C 0 0 0 0 0 0 1.6325 -2.3521 -0.4835 C 0 0 0 0 0 0 0.0357 -0.4082 -0.3302 C 0 0 0 0 0 0 -0.0810 1.0523 -0.0564 C 0 0 0 0 0 0 1.0252 1.7490 0.3134 C 0 0 0 0 0 0 2.2691 1.1481 0.4195 N 0 0 0 0 0 0 0.9825 3.1872 0.5954 C 0 0 0 0 0 0 0.7477 4.1138 -0.4411 C 0 0 0 0 0 0 0.6462 5.4860 -0.1410 C 0 0 0 0 0 0 0.7883 5.9295 1.1885 C 0 0 0 0 0 0 1.0463 5.0041 2.2188 C 0 0 0 0 0 0 1.1503 3.6314 1.9226 C 0 0 0 0 0 0 -1.4728 1.6766 -0.2152 C 0 0 0 0 0 0 -2.2057 1.5124 2.1585 C 0 0 0 0 0 0 -2.4667 2.3307 3.4352 C 0 0 0 0 0 0 -3.5825 3.3621 3.2147 C 0 0 0 0 0 0 -3.2632 4.2411 1.9970 C 0 0 0 0 0 0 -2.9891 3.3827 0.7500 C 0 0 0 0 0 0 -0.9524 -1.0922 -0.5991 O 0 0 0 0 0 0 4.2694 -5.8894 -0.8386 H 0 0 0 0 0 0 5.0313 -4.3689 -1.2888 H 0 0 0 0 0 0 4.7518 -4.7641 0.4246 H 0 0 0 0 0 0 5.0073 -2.4417 0.0884 H 0 0 0 0 0 0 4.6187 -0.0769 0.5519 H 0 0 0 0 0 0 0.8125 -2.9947 -0.7732 H 0 0 0 0 0 0 0.6564 3.7827 -1.4667 H 0 0 0 0 0 0 0.4776 6.2042 -0.9322 H 0 0 0 0 0 0 0.7256 6.9857 1.4147 H 0 0 0 0 0 0 1.1816 5.3533 3.2337 H 0 0 0 0 0 0 1.3607 2.9263 2.7157 H 0 0 0 0 0 0 -1.4172 2.3613 -1.0623 H 0 0 0 0 0 0 -2.2409 0.9483 -0.4807 H 0 0 0 0 0 0 -3.0749 0.8946 1.9233 H 0 0 0 0 0 0 -1.3773 0.8261 2.3414 H 0 0 0 0 0 0 -1.5521 2.8381 3.7476 H 0 0 0 0 0 0 -2.7371 1.6639 4.2562 H 0 0 0 0 0 0 -3.7052 3.9814 4.1053 H 0 0 0 0 0 0 -4.5360 2.8519 3.0651 H 0 0 0 0 0 0 -2.3988 4.8723 2.2130 H 0 0 0 0 0 0 -4.0938 4.9230 1.8053 H 0 0 0 0 0 0 -2.7147 4.0381 -0.0788 H 0 0 0 0 0 0 -3.8956 2.8541 0.4481 H 0 0 0 0 0 0 3.0770 1.7212 0.6390 H 0 0 0 0 0 0 -1.8978 2.4072 1.0091 N 0 3 0 0 0 0 -1.0960 2.9653 1.2799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 49 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04368045 > 35.1249 > 6.84061e-05 > 1 > ZINC04368045-3692 $$$$ ZINC04368045 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.0032 -4.8226 -0.3726 C 0 0 0 0 0 0 2.7430 -4.1674 -0.4281 O 0 0 0 0 0 0 2.7105 -2.8031 -0.2626 C 0 0 0 0 0 0 3.8478 -1.9984 -0.0170 C 0 0 0 0 0 0 3.7059 -0.6072 0.1431 C 0 0 0 0 0 0 2.4470 0.0117 0.0586 C 0 0 0 0 0 0 1.3043 -0.7946 -0.1927 C 0 0 0 0 0 0 1.4463 -2.1923 -0.3468 C 0 0 0 0 0 0 0.0418 -0.1685 -0.2742 C 0 0 0 0 0 0 -0.0444 1.2300 -0.1126 C 0 0 0 0 0 0 1.1519 1.9413 0.1358 C 0 0 0 0 0 0 2.3486 1.3430 0.2339 N 0 0 0 0 0 0 1.1532 3.3876 0.4024 C 0 0 0 0 0 0 0.9959 4.3210 -0.6447 C 0 0 0 0 0 0 0.9322 5.7014 -0.3713 C 0 0 0 0 0 0 1.0332 6.1607 0.9554 C 0 0 0 0 0 0 1.2103 5.2403 2.0053 C 0 0 0 0 0 0 1.2732 3.8610 1.7270 C 0 0 0 0 0 0 -1.3861 1.9580 -0.2089 C 0 0 0 0 0 0 -2.2362 1.3174 2.0351 C 0 0 0 0 0 0 -2.6088 1.8522 3.4295 C 0 0 0 0 0 0 -3.7320 2.8948 3.3436 C 0 0 0 0 0 0 -3.3480 4.0097 2.3609 C 0 0 0 0 0 0 -2.9672 3.4300 0.9874 C 0 0 0 0 0 0 -1.1029 -0.8900 -0.4772 O 0 0 0 0 0 0 3.8603 -5.8916 -0.5313 H 0 0 0 0 0 0 4.6758 -4.4619 -1.1520 H 0 0 0 0 0 0 4.4769 -4.6957 0.6017 H 0 0 0 0 0 0 4.8378 -2.4241 0.0553 H 0 0 0 0 0 0 4.5772 0.0015 0.3332 H 0 0 0 0 0 0 0.6005 -2.8338 -0.5327 H 0 0 0 0 0 0 0.9343 3.9758 -1.6676 H 0 0 0 0 0 0 0.8244 6.4112 -1.1803 H 0 0 0 0 0 0 1.0029 7.2218 1.1642 H 0 0 0 0 0 0 1.3207 5.5969 3.0206 H 0 0 0 0 0 0 1.4359 3.1590 2.5333 H 0 0 0 0 0 0 -1.2638 2.8036 -0.8864 H 0 0 0 0 0 0 -2.1468 1.3326 -0.6787 H 0 0 0 0 0 0 -3.0671 0.7467 1.6154 H 0 0 0 0 0 0 -1.4034 0.6201 2.1368 H 0 0 0 0 0 0 -1.7320 2.2928 3.9075 H 0 0 0 0 0 0 -2.9194 1.0269 4.0732 H 0 0 0 0 0 0 -3.9337 3.3146 4.3310 H 0 0 0 0 0 0 -4.6591 2.4170 3.0208 H 0 0 0 0 0 0 -2.5169 4.5902 2.7662 H 0 0 0 0 0 0 -4.1792 4.7091 2.2529 H 0 0 0 0 0 0 -2.6521 4.2445 0.3322 H 0 0 0 0 0 0 -3.8392 2.9683 0.5196 H 0 0 0 0 0 0 -0.9341 -1.7956 -0.7045 H 0 0 0 0 0 0 -1.8743 2.4294 1.1129 N 0 3 0 0 0 0 -1.1025 2.9246 1.5383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 31 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 50 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04368045 > 13.6784 > 8.18952e-05 > 1 > ZINC04368045-3693 $$$$ ZINC04368636 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.6125 -2.7818 -2.6424 C 0 0 0 0 0 0 -0.2151 -2.0956 -1.3463 C 0 0 0 0 0 0 -0.1744 -0.7497 -1.1855 C 0 0 0 0 0 0 0.2531 -0.1856 0.1260 C 0 0 0 0 0 0 0.6350 -1.1731 1.1727 C 0 0 0 0 0 0 1.0800 -0.7451 2.4430 C 0 0 0 0 0 0 1.4373 -1.6835 3.4387 C 0 0 0 0 0 0 1.3409 -3.0646 3.1417 C 0 0 0 0 0 0 0.8959 -3.4986 1.8774 C 0 0 0 0 0 0 0.5422 -2.5572 0.8915 C 0 0 0 0 0 0 0.1131 -2.9683 -0.3189 N 0 0 0 0 0 0 1.9039 -1.1907 4.7695 C 0 0 0 0 0 0 1.9798 0.0041 5.0576 O 0 0 0 0 0 0 2.2288 -2.1834 5.6149 O 0 0 0 0 0 0 2.6920 -1.8621 6.9157 C 0 0 0 0 0 0 0.2297 1.0301 0.3278 O 0 0 0 0 0 0 -0.4773 0.2568 -2.2963 C 0 0 0 0 0 0 -2.2732 1.1850 -3.7189 C 0 0 0 0 0 0 -3.7896 1.1398 -3.9478 C 0 0 0 0 0 0 -4.5641 1.6372 -2.7422 C 0 0 0 0 0 0 -5.9213 1.9913 -2.8862 C 0 0 0 0 0 0 -6.6603 2.4267 -1.7706 C 0 0 0 0 0 0 -6.0468 2.5071 -0.5070 C 0 0 0 0 0 0 -4.6927 2.1534 -0.3572 C 0 0 0 0 0 0 -3.9441 1.7168 -1.4707 C 0 0 0 0 0 0 -2.4760 1.3589 -1.2833 C 0 0 0 0 0 0 -1.6087 -2.4764 -2.9624 H 0 0 0 0 0 0 0.0970 -2.5472 -3.4374 H 0 0 0 0 0 0 -0.6264 -3.8682 -2.5365 H 0 0 0 0 0 0 1.1506 0.3135 2.6577 H 0 0 0 0 0 0 1.6071 -3.8071 3.8811 H 0 0 0 0 0 0 0.8321 -4.5591 1.6793 H 0 0 0 0 0 0 3.6043 -1.2660 6.8675 H 0 0 0 0 0 0 1.9385 -1.3002 7.4692 H 0 0 0 0 0 0 2.9107 -2.7752 7.4692 H 0 0 0 0 0 0 0.0917 -3.9695 -0.4793 H 0 0 0 0 0 0 0.0975 1.1769 -2.1705 H 0 0 0 0 0 0 -0.1154 -0.1732 -3.2306 H 0 0 0 0 0 0 -1.9203 2.2185 -3.7316 H 0 0 0 0 0 0 -1.7772 0.6733 -4.5454 H 0 0 0 0 0 0 -4.1140 0.1207 -4.1650 H 0 0 0 0 0 0 -4.0515 1.7403 -4.8212 H 0 0 0 0 0 0 -6.4092 1.9302 -3.8496 H 0 0 0 0 0 0 -7.7007 2.6996 -1.8829 H 0 0 0 0 0 0 -6.6178 2.8443 0.3474 H 0 0 0 0 0 0 -4.2368 2.2292 0.6207 H 0 0 0 0 0 0 -2.3865 0.7991 -0.3519 H 0 0 0 0 0 0 -1.9071 2.2827 -1.1597 H 0 0 0 0 0 0 -1.9305 0.5612 -2.4159 N 0 3 2 0 0 0 -2.4221 -0.3215 -2.3918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04368636 > 49_R_17_26_18_50 > 33.4904 > 4.55033e-05 > 1 > 49_R_17_26_18_50 > 49_R_17_26_18_50 > ZINC04368636-3694 $$$$ ZINC04368636 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.5090 -2.8395 -2.7046 C 0 0 0 0 0 0 -0.1297 -2.1772 -1.3913 C 0 0 0 0 0 0 -0.1096 -0.7710 -1.2220 C 0 0 0 0 0 0 0.2967 -0.2721 0.0360 C 0 0 0 0 0 0 0.6325 -1.1743 1.0692 C 0 0 0 0 0 0 1.0238 -0.7181 2.3509 C 0 0 0 0 0 0 1.3556 -1.6331 3.3755 C 0 0 0 0 0 0 1.2882 -3.0180 3.0988 C 0 0 0 0 0 0 0.8933 -3.4708 1.8237 C 0 0 0 0 0 0 0.5626 -2.5675 0.7989 C 0 0 0 0 0 0 0.1817 -3.0343 -0.4068 N 0 0 0 0 0 0 1.7658 -1.1103 4.7158 C 0 0 0 0 0 0 1.8202 0.0926 4.9756 O 0 0 0 0 0 0 2.0632 -2.0811 5.5938 O 0 0 0 0 0 0 2.4715 -1.7294 6.9050 C 0 0 0 0 0 0 0.3348 1.0815 0.2347 O 0 0 0 0 0 0 -0.4584 0.1877 -2.3607 C 0 0 0 0 0 0 -2.2784 1.1895 -3.6963 C 0 0 0 0 0 0 -3.8016 1.1781 -3.8814 C 0 0 0 0 0 0 -4.5318 1.6425 -2.6356 C 0 0 0 0 0 0 -5.8865 2.0234 -2.7258 C 0 0 0 0 0 0 -6.5855 2.4263 -1.5728 C 0 0 0 0 0 0 -5.9348 2.4468 -0.3256 C 0 0 0 0 0 0 -4.5830 2.0664 -0.2297 C 0 0 0 0 0 0 -3.8740 1.6629 -1.3809 C 0 0 0 0 0 0 -2.4065 1.2761 -1.2515 C 0 0 0 0 0 0 -1.4719 -2.4831 -3.0671 H 0 0 0 0 0 0 0.2512 -2.6482 -3.4624 H 0 0 0 0 0 0 -0.5856 -3.9227 -2.5901 H 0 0 0 0 0 0 1.0750 0.3352 2.5797 H 0 0 0 0 0 0 1.5365 -3.7455 3.8599 H 0 0 0 0 0 0 0.8435 -4.5306 1.6220 H 0 0 0 0 0 0 3.3810 -1.1276 6.8809 H 0 0 0 0 0 0 1.6926 -1.1620 7.4161 H 0 0 0 0 0 0 2.6740 -2.6292 7.4857 H 0 0 0 0 0 0 0.7922 1.3153 1.0335 H 0 0 0 0 0 0 0.1241 1.1070 -2.2743 H 0 0 0 0 0 0 -0.1335 -0.2604 -3.3002 H 0 0 0 0 0 0 -1.9079 2.2167 -3.6819 H 0 0 0 0 0 0 -1.8140 0.6996 -4.5536 H 0 0 0 0 0 0 -4.1503 0.1734 -4.1260 H 0 0 0 0 0 0 -4.0785 1.8150 -4.7239 H 0 0 0 0 0 0 -6.4032 2.0070 -3.6759 H 0 0 0 0 0 0 -7.6242 2.7189 -1.6437 H 0 0 0 0 0 0 -6.4757 2.7578 0.5579 H 0 0 0 0 0 0 -4.0981 2.0946 0.7366 H 0 0 0 0 0 0 -2.2936 0.6783 -0.3464 H 0 0 0 0 0 0 -1.8198 2.1862 -1.1136 H 0 0 0 0 0 0 -1.9083 0.5141 -2.4274 N 0 3 2 0 0 0 -2.4146 -0.3587 -2.4116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04368636 > 49_R_17_26_18_50 > 11.9 > 5.50232e-05 > 1 > 49_R_17_26_18_50 > 49_R_17_26_18_50 > ZINC04368636-3695 $$$$ ZINC04372177 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.1130 1.1847 4.0452 C 0 0 0 0 0 0 0.5061 -0.2523 3.6847 C 0 0 0 0 0 0 0.1930 -0.5745 1.9107 S 0 0 0 0 0 0 -1.2579 -0.4739 1.6827 O 0 0 0 0 0 0 1.1101 0.2833 1.1422 O 0 0 0 0 0 0 0.6988 -2.2780 1.6795 C 0 0 0 0 0 0 -0.1419 -3.3777 2.1015 C 0 0 0 0 0 0 0.4522 -4.5990 1.8670 C 0 0 0 0 0 0 2.0554 -4.4176 1.2018 S 0 0 0 0 0 0 1.9182 -2.6791 1.1695 C 0 0 0 0 0 0 2.9805 -1.9082 0.6801 N 0 0 0 0 0 0 3.7123 -2.2092 -0.4077 C 0 0 0 0 0 0 4.7597 -3.1484 -0.3093 C 0 0 0 0 0 0 5.5399 -3.4665 -1.4366 C 0 0 0 0 0 0 5.2811 -2.8389 -2.6692 C 0 0 0 0 0 0 4.2445 -1.8917 -2.7708 C 0 0 0 0 0 0 3.4577 -1.5695 -1.6444 C 0 0 0 0 0 0 2.3476 -0.5413 -1.7824 C 0 0 0 0 0 0 -0.0083 -5.9668 2.1337 C 0 0 0 0 0 0 -0.5641 -6.2349 3.1998 O 0 0 0 0 0 0 0.2004 -7.0070 1.0830 C 0 0 0 0 0 0 0.1933 -6.6870 -0.2963 C 0 0 0 0 0 0 0.3820 -7.6933 -1.2639 C 0 0 0 0 0 0 0.5682 -9.0299 -0.8637 C 0 0 0 0 0 0 0.5602 -9.3613 0.5042 C 0 0 0 0 0 0 0.3728 -8.3549 1.4722 C 0 0 0 0 0 0 -1.4171 -3.2014 2.6834 N 0 0 0 0 0 0 -0.9440 1.3612 3.8413 H 0 0 0 0 0 0 0.2925 1.3924 5.0998 H 0 0 0 0 0 0 0.6855 1.9033 3.4571 H 0 0 0 0 0 0 1.5636 -0.4369 3.8664 H 0 0 0 0 0 0 -0.0730 -0.9808 4.2512 H 0 0 0 0 0 0 2.6969 -0.9300 0.6624 H 0 0 0 0 0 0 4.9694 -3.6273 0.6358 H 0 0 0 0 0 0 6.3383 -4.1888 -1.3527 H 0 0 0 0 0 0 5.8803 -3.0801 -3.5354 H 0 0 0 0 0 0 4.0579 -1.4116 -3.7202 H 0 0 0 0 0 0 2.5734 0.3414 -1.1837 H 0 0 0 0 0 0 2.2220 -0.2234 -2.8172 H 0 0 0 0 0 0 1.3981 -0.9552 -1.4421 H 0 0 0 0 0 0 0.0404 -5.6684 -0.6242 H 0 0 0 0 0 0 0.3806 -7.4400 -2.3145 H 0 0 0 0 0 0 0.7113 -9.8019 -1.6062 H 0 0 0 0 0 0 0.6955 -10.3883 0.8122 H 0 0 0 0 0 0 0.3630 -8.6204 2.5207 H 0 0 0 0 0 0 -1.9338 -2.3459 2.4874 H 0 0 0 0 0 0 -1.9910 -4.0056 2.9084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC04372177 > 83.3432 > 6.61824e-05 > 1 > ZINC04372177-3696 $$$$ ZINC04372282 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -8.7949 -4.7134 -1.0055 C 0 0 0 0 0 0 -8.9412 -3.3210 -0.8792 C 0 0 0 0 0 0 -8.2804 -2.6305 0.1548 C 0 0 0 0 0 0 -7.4591 -3.3259 1.0785 C 0 0 0 0 0 0 -7.3285 -4.7348 0.9465 C 0 0 0 0 0 0 -7.9921 -5.4189 -0.0921 C 0 0 0 0 0 0 -6.5356 -5.4645 1.8535 C 0 0 0 0 0 0 -5.8677 -4.8043 2.8983 C 0 0 0 0 0 0 -5.9805 -3.4097 3.0328 C 0 0 0 0 0 0 -6.7639 -2.6611 2.1259 C 0 0 0 0 0 0 -6.8095 -1.1501 2.2864 C 0 0 0 0 0 0 -6.3572 0.9542 1.0726 C 0 0 0 0 0 0 -5.6133 1.5929 -0.1132 C 0 0 0 0 0 0 -4.1776 1.2786 -0.0857 N 0 0 0 0 0 0 -3.7600 -0.0951 0.1914 C 0 0 0 0 0 0 -4.5392 -0.7044 1.3703 C 0 0 0 0 0 0 -3.4282 2.1789 0.6000 N 0 0 0 0 0 0 -3.1454 3.2956 0.0201 C 0 0 0 0 0 0 -2.3531 4.3581 0.6737 C 0 0 0 0 0 0 -1.5098 4.0211 1.7612 C 0 0 0 0 0 0 -0.7022 4.9935 2.3800 C 0 0 0 0 0 0 -0.7236 6.3202 1.9179 C 0 0 0 0 0 0 -1.5627 6.6720 0.8450 C 0 0 0 0 0 0 -2.3901 5.7098 0.2221 C 0 0 0 0 0 0 -3.2747 6.1568 -0.8705 N 0 3 0 0 0 0 -2.7837 6.8636 -1.7422 O 0 0 0 0 0 0 -4.4561 5.8236 -0.8381 O 0 5 0 0 0 0 -9.3065 -5.2444 -1.7965 H 0 0 0 0 0 0 -9.5734 -2.7878 -1.5759 H 0 0 0 0 0 0 -8.4490 -1.5680 0.2158 H 0 0 0 0 0 0 -7.8936 -6.4910 -0.1921 H 0 0 0 0 0 0 -6.4423 -6.5376 1.7570 H 0 0 0 0 0 0 -5.2690 -5.3737 3.5964 H 0 0 0 0 0 0 -5.4543 -2.9265 3.8445 H 0 0 0 0 0 0 -6.4439 -0.8573 3.2727 H 0 0 0 0 0 0 -7.8520 -0.8295 2.2528 H 0 0 0 0 0 0 -6.0983 1.4877 1.9895 H 0 0 0 0 0 0 -7.4323 1.0757 0.9304 H 0 0 0 0 0 0 -5.7758 2.6728 -0.1230 H 0 0 0 0 0 0 -6.0187 1.2215 -1.0558 H 0 0 0 0 0 0 -3.9223 -0.6848 -0.7123 H 0 0 0 0 0 0 -2.6850 -0.1287 0.3838 H 0 0 0 0 0 0 -4.1956 -0.2515 2.3022 H 0 0 0 0 0 0 -4.3050 -1.7678 1.4331 H 0 0 0 0 0 0 -3.5027 3.4749 -0.9959 H 0 0 0 0 0 0 -1.4601 3.0033 2.1212 H 0 0 0 0 0 0 -0.0571 4.7198 3.2035 H 0 0 0 0 0 0 -0.0988 7.0686 2.3862 H 0 0 0 0 0 0 -1.5822 7.6955 0.4968 H 0 0 0 0 0 0 -6.0077 -0.4846 1.2289 N 0 3 0 0 0 0 -6.2697 -0.9409 0.3658 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 50 51 1 0 0 0 M CHG 3 25 1 27 -1 50 1 M END > ZINC04372282 > 58.8219 > 6.75645e-05 > 1 > ZINC04372282-3697 $$$$ ZINC04375109 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.3074 -2.3209 5.2950 C 0 0 0 0 0 0 2.0879 -1.1727 5.5328 C 0 0 0 0 0 0 2.3538 -0.2717 4.4838 C 0 0 0 0 0 0 1.8414 -0.5235 3.1985 C 0 0 0 0 0 0 1.0634 -1.6752 2.9518 C 0 0 0 0 0 0 0.7946 -2.5736 4.0073 C 0 0 0 0 0 0 0.5262 -1.9415 1.5539 C 0 0 0 0 0 0 -0.3105 -0.8234 -0.5008 C 0 0 0 0 0 0 1.0161 -0.6389 -1.1540 C 0 0 0 0 0 0 1.6861 -1.2849 -2.1529 C 0 0 0 0 0 0 2.9561 -0.6504 -2.2446 C 0 0 0 0 0 0 2.9774 0.3482 -1.3086 C 0 0 0 0 0 0 1.7890 0.3538 -0.6338 O 0 0 0 0 0 0 4.0839 1.2759 -0.9509 C 0 0 0 0 0 0 5.2374 0.9105 -1.1690 O 0 0 0 0 0 0 3.8074 2.4973 -0.4348 N 0 0 0 0 0 0 2.4898 3.0908 -0.1905 C 0 0 0 0 0 0 2.7458 4.4793 0.4012 C 0 0 0 0 0 0 4.1567 4.8278 -0.0479 C 0 0 0 0 0 0 4.8582 3.4734 -0.1416 C 0 0 0 0 0 0 -1.4101 -0.3537 1.7139 C 0 0 0 0 0 0 -2.6638 -1.1737 1.3218 C 0 0 0 0 0 0 -3.8845 -0.7448 2.1522 C 0 0 0 0 0 0 -4.1463 0.7644 2.0240 C 0 0 0 0 0 0 -2.9040 1.5827 2.4103 C 0 0 0 0 0 0 -1.6773 1.1632 1.5838 C 0 0 0 0 0 0 2.0543 0.3601 2.1948 F 0 0 0 0 0 0 1.1092 -3.0114 6.1043 H 0 0 0 0 0 0 2.4838 -0.9831 6.5214 H 0 0 0 0 0 0 2.9485 0.6123 4.6676 H 0 0 0 0 0 0 0.2069 -3.4665 3.8441 H 0 0 0 0 0 0 -0.1377 -2.8071 1.5578 H 0 0 0 0 0 0 1.3857 -2.2161 0.9400 H 0 0 0 0 0 0 -0.9768 -0.0428 -0.8670 H 0 0 0 0 0 0 -0.7536 -1.7745 -0.8009 H 0 0 0 0 0 0 1.3267 -2.1188 -2.7410 H 0 0 0 0 0 0 3.7758 -0.8914 -2.9089 H 0 0 0 0 0 0 1.9490 3.1686 -1.1352 H 0 0 0 0 0 0 1.8957 2.4994 0.5049 H 0 0 0 0 0 0 2.7160 4.4280 1.4908 H 0 0 0 0 0 0 2.0094 5.2193 0.0846 H 0 0 0 0 0 0 4.6611 5.5195 0.6284 H 0 0 0 0 0 0 4.1253 5.2936 -1.0343 H 0 0 0 0 0 0 5.3281 3.2112 0.8076 H 0 0 0 0 0 0 5.6390 3.4878 -0.9051 H 0 0 0 0 0 0 -1.2405 -0.5253 2.7782 H 0 0 0 0 0 0 -2.9075 -1.0417 0.2669 H 0 0 0 0 0 0 -2.4929 -2.2406 1.4712 H 0 0 0 0 0 0 -3.7304 -1.0004 3.2021 H 0 0 0 0 0 0 -4.7684 -1.3000 1.8331 H 0 0 0 0 0 0 -4.9884 1.0491 2.6579 H 0 0 0 0 0 0 -4.4454 1.0040 1.0021 H 0 0 0 0 0 0 -2.6983 1.4537 3.4745 H 0 0 0 0 0 0 -3.1044 2.6463 2.2689 H 0 0 0 0 0 0 -0.8096 1.7330 1.9216 H 0 0 0 0 0 0 -1.8483 1.4497 0.5459 H 0 0 0 0 0 0 -0.1746 -0.7591 0.9780 N 0 3 1 0 0 0 0.4936 -0.0091 1.1260 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 57 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 57 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04375109 > 57_S_21_8_7_58 > 60.9214 > 4.92604e-05 > 1 > 57_S_21_8_7_58 > 57_S_21_8_7_58 > ZINC04375109-3698 $$$$ ZINC04378563 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.8545 6.5224 4.9758 C 0 0 0 0 0 0 -3.8372 7.4181 4.5968 C 0 0 0 0 0 0 -3.1481 7.2304 3.3836 C 0 0 0 0 0 0 -3.4718 6.1399 2.5464 C 0 0 0 0 0 0 -4.5011 5.2495 2.9253 C 0 0 0 0 0 0 -5.1885 5.4410 4.1391 C 0 0 0 0 0 0 -2.7180 5.9158 1.2494 C 0 0 0 0 0 0 -1.5656 4.0585 0.0950 C 0 0 0 0 0 0 -1.0343 2.6762 0.2797 C 0 0 0 0 0 0 -1.6188 1.4717 0.5563 C 0 0 0 0 0 0 -0.5564 0.5303 0.6510 C 0 0 0 0 0 0 0.6028 1.2170 0.4198 C 0 0 0 0 0 0 0.3163 2.5307 0.1722 O 0 0 0 0 0 0 2.0060 0.7557 0.4300 C 0 0 0 0 0 0 2.2835 -0.3988 0.7403 O 0 0 0 0 0 0 2.9180 1.6786 0.1027 N 0 0 0 0 0 0 4.3297 1.4747 0.0792 C 0 0 0 0 0 0 5.2144 2.6188 0.5282 C 0 0 0 0 0 0 5.1409 2.2588 -0.9306 C 0 0 0 0 0 0 -0.5490 5.1210 2.1855 C 0 0 0 0 0 0 0.6509 5.6285 1.3455 C 0 0 0 0 0 0 1.8308 6.0317 2.2444 C 0 0 0 0 0 0 2.2432 4.8785 3.1725 C 0 0 0 0 0 0 1.0581 4.4056 4.0285 C 0 0 0 0 0 0 -0.1342 3.9875 3.1528 C 0 0 0 0 0 0 -5.3868 6.6715 5.9056 H 0 0 0 0 0 0 -3.5927 8.2537 5.2388 H 0 0 0 0 0 0 -2.3757 7.9361 3.1098 H 0 0 0 0 0 0 -4.7867 4.4193 2.2946 H 0 0 0 0 0 0 -5.9805 4.7645 4.4310 H 0 0 0 0 0 0 -2.1903 6.8207 0.9416 H 0 0 0 0 0 0 -3.4675 5.7257 0.4791 H 0 0 0 0 0 0 -0.9280 4.6322 -0.5785 H 0 0 0 0 0 0 -2.5188 3.9631 -0.4271 H 0 0 0 0 0 0 -2.6747 1.2749 0.6834 H 0 0 0 0 0 0 -0.6145 -0.5285 0.8681 H 0 0 0 0 0 0 2.5692 2.5847 -0.1597 H 0 0 0 0 0 0 4.6906 0.4709 0.3058 H 0 0 0 0 0 0 4.7405 3.5467 0.8424 H 0 0 0 0 0 0 6.1294 2.3638 1.0608 H 0 0 0 0 0 0 6.0065 1.7639 -1.3685 H 0 0 0 0 0 0 4.6175 2.9447 -1.5937 H 0 0 0 0 0 0 -0.8138 5.9470 2.8462 H 0 0 0 0 0 0 1.0097 4.8647 0.6577 H 0 0 0 0 0 0 0.3598 6.4852 0.7360 H 0 0 0 0 0 0 1.5647 6.9047 2.8429 H 0 0 0 0 0 0 2.6821 6.3333 1.6317 H 0 0 0 0 0 0 3.0618 5.1986 3.8200 H 0 0 0 0 0 0 2.6322 4.0451 2.5844 H 0 0 0 0 0 0 0.7587 5.2026 4.7115 H 0 0 0 0 0 0 1.3687 3.5697 4.6580 H 0 0 0 0 0 0 -0.9694 3.7149 3.8003 H 0 0 0 0 0 0 0.1452 3.0812 2.6203 H 0 0 0 0 0 0 -1.7734 4.7754 1.3870 N 0 3 1 0 0 0 -2.2809 4.1218 1.9670 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 54 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 54 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04378563 > 54_S_20_8_7_55 > 48.8909 > 9.17402e-05 > 1 > 54_S_20_8_7_55 > 54_S_20_8_7_55 > ZINC04378563-3699 $$$$ ZINC04383638 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 5.5308 -7.8827 -0.5210 C 0 0 0 0 0 0 6.0986 -7.4395 0.8380 C 0 0 0 0 0 0 5.3764 -8.1561 1.9884 C 0 0 0 0 0 0 7.6257 -7.6495 0.9328 C 0 0 0 0 0 0 8.4174 -6.8620 -0.1047 C 0 0 0 0 0 0 8.9720 -7.5513 -1.2030 C 0 0 0 0 0 0 9.7213 -6.8626 -2.1720 C 0 0 0 0 0 0 9.9088 -5.4742 -2.0554 C 0 0 0 0 0 0 9.3384 -4.7594 -0.9807 C 0 0 0 0 0 0 8.6083 -5.4637 0.0153 C 0 0 0 0 0 0 8.0900 -4.8192 1.1064 O 0 0 0 0 0 0 9.5834 -3.2775 -0.9032 C 0 0 0 0 0 0 10.7382 -2.8646 -0.8198 O 0 0 0 0 0 0 8.5176 -2.4359 -0.9309 N 0 0 0 0 0 0 8.6697 -1.0025 -0.6542 C 0 0 0 0 0 0 7.7615 -0.5959 0.5173 C 0 0 0 0 0 0 6.1757 -2.3934 -0.1108 C 0 0 0 0 0 0 7.1314 -2.8119 -1.2449 C 0 0 0 0 0 0 5.4508 -0.5360 1.3756 C 0 0 0 0 0 0 3.9937 -0.5768 0.9563 C 0 0 0 0 0 0 3.1581 -1.6474 1.3760 C 0 0 0 0 0 0 1.8041 -1.7054 0.9738 C 0 0 0 0 0 0 1.3188 -0.6745 0.1549 C 0 0 0 0 0 0 2.1245 0.3688 -0.2480 C 0 0 0 0 0 0 3.4714 0.4539 0.1361 C 0 0 0 0 0 0 1.4124 1.2210 -1.0252 O 0 0 0 0 0 0 0.1115 0.6894 -1.0875 C 0 0 0 0 0 0 0.0739 -0.5101 -0.3561 O 0 0 0 0 0 0 5.7244 -8.9401 -0.7059 H 0 0 0 0 0 0 4.4515 -7.7335 -0.5669 H 0 0 0 0 0 0 5.9697 -7.3189 -1.3447 H 0 0 0 0 0 0 5.8900 -6.3748 0.9443 H 0 0 0 0 0 0 5.7326 -7.8129 2.9602 H 0 0 0 0 0 0 4.3009 -7.9776 1.9537 H 0 0 0 0 0 0 5.5307 -9.2353 1.9431 H 0 0 0 0 0 0 7.8536 -8.7115 0.8261 H 0 0 0 0 0 0 7.9873 -7.3811 1.9259 H 0 0 0 0 0 0 8.8344 -8.6188 -1.3040 H 0 0 0 0 0 0 10.1585 -7.4013 -3.0015 H 0 0 0 0 0 0 10.4988 -4.9537 -2.7974 H 0 0 0 0 0 0 7.9204 -5.4442 1.7990 H 0 0 0 0 0 0 8.4195 -0.4402 -1.5552 H 0 0 0 0 0 0 9.6983 -0.7237 -0.4139 H 0 0 0 0 0 0 7.8467 0.4795 0.6841 H 0 0 0 0 0 0 8.1087 -1.0836 1.4311 H 0 0 0 0 0 0 6.3423 -3.0161 0.7680 H 0 0 0 0 0 0 5.1507 -2.5854 -0.4313 H 0 0 0 0 0 0 6.8499 -2.3114 -2.1727 H 0 0 0 0 0 0 7.0039 -3.8742 -1.4545 H 0 0 0 0 0 0 5.6840 0.4878 1.6749 H 0 0 0 0 0 0 5.6121 -1.1589 2.2579 H 0 0 0 0 0 0 3.5411 -2.4328 2.0129 H 0 0 0 0 0 0 1.1541 -2.5109 1.2860 H 0 0 0 0 0 0 4.0665 1.2943 -0.1912 H 0 0 0 0 0 0 -0.1609 0.4958 -2.1261 H 0 0 0 0 0 0 -0.5974 1.4003 -0.6598 H 0 0 0 0 0 0 6.3428 -0.9624 0.2674 N 0 3 0 0 0 0 6.0481 -0.4264 -0.5370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 57 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 19 57 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04383638 > 70.6529 > 8.29764e-05 > 1 > ZINC04383638-3700 $$$$ ZINC04383656 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.1502 4.3669 -9.3959 C 0 0 0 0 0 0 -4.0725 5.0783 -8.1686 O 0 0 0 0 0 0 -3.4423 4.4779 -7.1020 C 0 0 0 0 0 0 -2.8704 3.1834 -7.1371 C 0 0 0 0 0 0 -2.2445 2.6488 -5.9941 C 0 0 0 0 0 0 -2.1762 3.3996 -4.7986 C 0 0 0 0 0 0 -2.7516 4.6887 -4.7580 C 0 0 0 0 0 0 -3.3757 5.2160 -5.9050 C 0 0 0 0 0 0 -2.7257 5.4522 -3.6121 O 0 0 0 0 0 0 -2.1727 5.0289 -2.4409 C 0 0 0 0 0 0 -2.1781 5.7272 -1.4309 O 0 0 0 0 0 0 -1.5568 3.6718 -2.4494 C 0 0 0 0 0 0 -1.5416 2.9091 -3.5637 C 0 0 0 0 0 0 -0.8887 1.5313 -3.5604 C 0 0 0 0 0 0 -0.0074 1.2904 -2.3205 C 0 0 0 0 0 0 -0.9487 3.2216 -1.1220 C 0 0 0 0 0 0 0.0471 1.3273 0.1463 C 0 0 0 0 0 0 -0.7963 1.4442 1.4301 C 0 0 0 0 0 0 -0.0307 0.9337 2.6323 C 0 0 0 0 0 0 -0.1429 -0.4180 3.0237 C 0 0 0 0 0 0 0.5807 -0.8937 4.1341 C 0 0 0 0 0 0 1.4173 -0.0223 4.8569 C 0 0 0 0 0 0 1.5290 1.3270 4.4712 C 0 0 0 0 0 0 0.8067 1.8057 3.3613 C 0 0 0 0 0 0 -4.6696 4.9786 -10.1337 H 0 0 0 0 0 0 -3.1585 4.1450 -9.7925 H 0 0 0 0 0 0 -4.7121 3.4386 -9.2844 H 0 0 0 0 0 0 -2.9013 2.5802 -8.0324 H 0 0 0 0 0 0 -1.8262 1.6564 -6.0627 H 0 0 0 0 0 0 -3.8139 6.2035 -5.8706 H 0 0 0 0 0 0 -0.2542 1.4281 -4.4426 H 0 0 0 0 0 0 -1.6697 0.7733 -3.6423 H 0 0 0 0 0 0 0.9441 1.8154 -2.4320 H 0 0 0 0 0 0 0.2318 0.2270 -2.2570 H 0 0 0 0 0 0 -1.6336 3.4831 -0.3138 H 0 0 0 0 0 0 -0.0289 3.7869 -0.9584 H 0 0 0 0 0 0 0.3455 0.2825 0.0394 H 0 0 0 0 0 0 0.9729 1.8971 0.2498 H 0 0 0 0 0 0 -1.0815 2.4775 1.6313 H 0 0 0 0 0 0 -1.7251 0.8785 1.3391 H 0 0 0 0 0 0 -0.7844 -1.1017 2.4863 H 0 0 0 0 0 0 0.4924 -1.9274 4.4383 H 0 0 0 0 0 0 1.9690 -0.3875 5.7121 H 0 0 0 0 0 0 2.1670 1.9947 5.0334 H 0 0 0 0 0 0 0.9012 2.8463 3.0854 H 0 0 0 0 0 0 -0.6794 1.7556 -1.0800 N 0 3 2 0 0 0 -1.5769 1.2899 -1.0580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 46 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04383656 > 46_R_16_15_17_47 > 43.5833 > 0.000112279 > 1 > 46_R_16_15_17_47 > 46_R_16_15_17_47 > ZINC04383656-3701 $$$$ ZINC04383657 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.6887 5.1418 0.0252 C 0 0 0 0 0 0 -2.5983 3.7255 0.0080 O 0 0 0 0 0 0 -1.3538 3.1316 0.0201 C 0 0 0 0 0 0 -0.1370 3.8579 0.0140 C 0 0 0 0 0 0 1.1057 3.1857 0.0289 C 0 0 0 0 0 0 1.1292 1.7753 0.0380 C 0 0 0 0 0 0 -0.0766 1.0505 0.0439 C 0 0 0 0 0 0 -1.3241 1.7191 0.0365 C 0 0 0 0 0 0 -2.5400 1.0686 0.0413 O 0 0 0 0 0 0 -2.5552 -0.3512 0.0692 C 0 0 0 0 0 0 2.3151 1.0751 0.0331 O 0 0 0 0 0 0 3.5394 1.6721 -0.0032 C 0 0 0 0 0 0 4.5788 1.0190 -0.0244 O 0 0 0 0 0 0 3.5512 3.1621 -0.0125 C 0 0 0 0 0 0 2.4066 3.8781 0.0211 C 0 0 0 0 0 0 2.4392 5.4027 0.0352 C 0 0 0 0 0 0 3.8388 5.9695 0.3390 C 0 0 0 0 0 0 4.9372 3.8043 -0.0549 C 0 0 0 0 0 0 6.2157 5.9215 -0.3216 C 0 0 0 0 0 0 7.2261 5.4457 -1.3827 C 0 0 0 0 0 0 8.5288 6.2096 -1.2745 C 0 0 0 0 0 0 8.7261 7.3865 -2.0287 C 0 0 0 0 0 0 9.9333 8.1028 -1.9163 C 0 0 0 0 0 0 10.9464 7.6465 -1.0519 C 0 0 0 0 0 0 10.7541 6.4716 -0.3008 C 0 0 0 0 0 0 9.5481 5.7531 -0.4111 C 0 0 0 0 0 0 -2.2268 5.5609 0.9199 H 0 0 0 0 0 0 -2.2319 5.5816 -0.8621 H 0 0 0 0 0 0 -3.7394 5.4324 0.0315 H 0 0 0 0 0 0 -0.1600 4.9343 -0.0066 H 0 0 0 0 0 0 -0.0196 -0.0273 0.0517 H 0 0 0 0 0 0 -3.5885 -0.6984 0.0766 H 0 0 0 0 0 0 -2.0734 -0.7734 -0.8137 H 0 0 0 0 0 0 -2.0722 -0.7387 0.9671 H 0 0 0 0 0 0 1.7597 5.7736 0.8047 H 0 0 0 0 0 0 2.0647 5.7704 -0.9219 H 0 0 0 0 0 0 4.0493 5.8891 1.4079 H 0 0 0 0 0 0 3.8489 7.0351 0.1013 H 0 0 0 0 0 0 5.4062 3.6697 0.9220 H 0 0 0 0 0 0 5.5514 3.2698 -0.7814 H 0 0 0 0 0 0 6.0816 6.9975 -0.4503 H 0 0 0 0 0 0 6.6288 5.7861 0.6802 H 0 0 0 0 0 0 7.4528 4.3843 -1.2749 H 0 0 0 0 0 0 6.8249 5.5762 -2.3891 H 0 0 0 0 0 0 7.9637 7.7502 -2.7027 H 0 0 0 0 0 0 10.0882 9.0018 -2.4966 H 0 0 0 0 0 0 11.8747 8.1949 -0.9697 H 0 0 0 0 0 0 11.5376 6.1207 0.3564 H 0 0 0 0 0 0 9.4227 4.8500 0.1692 H 0 0 0 0 0 0 4.8918 5.2489 -0.4215 N 0 3 2 0 0 0 4.6183 5.3002 -1.3938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 50 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04383657 > 50_R_18_17_19_51 > 48.1355 > 6.93946e-05 > 1 > 50_R_18_17_19_51 > 50_R_18_17_19_51 > ZINC04383657-3702 $$$$ ZINC04384972 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.1465 -2.7181 -1.3068 C 0 0 0 0 0 0 1.1694 -1.4572 -2.0337 N 0 0 0 0 0 0 1.6084 -1.1926 -3.2821 C 0 0 0 0 0 0 1.5207 0.0916 -3.6235 N 0 0 0 0 0 0 0.9379 0.7136 -2.5473 N 0 0 0 0 0 0 0.7509 -0.2382 -1.6279 C 0 0 0 0 0 0 0.0264 0.0232 -0.0432 S 0 0 0 0 0 0 -0.1775 1.8278 -0.0935 C 0 0 0 0 0 0 -0.7771 2.3006 1.2160 C 0 0 0 0 0 0 -2.1777 2.3776 1.3677 C 0 0 0 0 0 0 -2.7344 2.8135 2.5861 C 0 0 0 0 0 0 -1.8931 3.1709 3.6574 C 0 0 0 0 0 0 -0.4948 3.0902 3.5112 C 0 0 0 0 0 0 0.0627 2.6544 2.2933 C 0 0 0 0 0 0 2.2193 -2.2181 -4.1938 C 0 0 2 0 0 0 1.9058 -3.2029 -3.8463 H 0 0 0 0 0 0 3.7557 -2.1596 -4.1574 C 0 0 0 0 0 0 4.3589 -3.1724 -5.1408 C 0 0 0 0 0 0 3.8062 -2.9678 -6.5623 C 0 0 0 0 0 0 1.7040 -2.0525 -5.6435 C 0 0 0 0 0 0 1.7439 -2.9342 -7.9467 C 0 0 0 0 0 0 1.9866 -4.1796 -8.7309 C 0 0 0 0 0 0 1.2780 -5.3350 -8.9144 C 0 0 0 0 0 0 2.0617 -6.1492 -9.7782 C 0 0 0 0 0 0 3.1887 -5.4310 -10.0594 C 0 0 0 0 0 0 3.1586 -4.2284 -9.4222 O 0 0 0 0 0 0 0.2717 -3.2978 -1.6016 H 0 0 0 0 0 0 2.0514 -3.2904 -1.5090 H 0 0 0 0 0 0 1.1013 -2.5418 -0.2316 H 0 0 0 0 0 0 0.7879 2.3086 -0.2568 H 0 0 0 0 0 0 -0.8266 2.1085 -0.9240 H 0 0 0 0 0 0 -2.8300 2.1009 0.5522 H 0 0 0 0 0 0 -3.8072 2.8729 2.7003 H 0 0 0 0 0 0 -2.3204 3.5051 4.5920 H 0 0 0 0 0 0 0.1498 3.3618 4.3348 H 0 0 0 0 0 0 1.1363 2.5910 2.1908 H 0 0 0 0 0 0 4.0946 -1.1525 -4.4101 H 0 0 0 0 0 0 4.1174 -2.3551 -3.1461 H 0 0 0 0 0 0 4.1547 -4.1890 -4.8001 H 0 0 0 0 0 0 5.4462 -3.0723 -5.1493 H 0 0 0 0 0 0 4.2348 -3.7321 -7.2119 H 0 0 0 0 0 0 4.1383 -2.0047 -6.9560 H 0 0 0 0 0 0 0.6174 -2.1581 -5.6484 H 0 0 0 0 0 0 1.9184 -1.0443 -6.0057 H 0 0 0 0 0 0 0.6660 -2.7727 -7.8905 H 0 0 0 0 0 0 2.1535 -2.0681 -8.4704 H 0 0 0 0 0 0 0.3096 -5.5741 -8.4962 H 0 0 0 0 0 0 1.8280 -7.1349 -10.1585 H 0 0 0 0 0 0 4.0636 -5.6184 -10.6687 H 0 0 0 0 0 0 2.3169 -3.0345 -6.5803 N 0 3 1 0 0 0 2.0654 -3.9585 -6.2582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 50 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 50 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04384972 > 15_R_3_20_17_16 > 50_S_21_20_19_51 > 24.9405 > 7.05345e-05 > 1 > 15_R_3_20_17_16 > 50_S_21_20_19_51 > 15_R_3_20_17_16 > 50_S_21_20_19_51 > ZINC04384972-3703 $$$$ ZINC04386437 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 1.8215 2.1549 -0.5677 C 0 0 0 0 0 0 0.4380 1.9840 -0.7636 C 0 0 0 0 0 0 -0.4372 3.0756 -0.6050 C 0 0 0 0 0 0 0.0727 4.3445 -0.2523 C 0 0 0 0 0 0 1.4596 4.5098 -0.0469 C 0 0 0 0 0 0 2.3317 3.4162 -0.2068 C 0 0 0 0 0 0 -0.8569 5.5330 -0.1081 C 0 0 0 0 0 0 -1.3255 5.7391 -2.5520 C 0 0 0 0 0 0 -1.3463 6.7043 -3.6466 N 0 0 0 0 0 0 -1.4837 6.4630 -5.0092 C 0 0 0 0 0 0 -1.6428 5.2959 -5.7806 C 0 0 0 0 0 0 -1.7448 5.4140 -7.1810 C 0 0 0 0 0 0 -1.6858 6.6834 -7.7934 C 0 0 0 0 0 0 -1.5247 7.8484 -7.0139 C 0 0 0 0 0 0 -1.4224 7.7594 -5.6114 C 0 0 0 0 0 0 -1.2572 8.7496 -4.6591 N 0 0 0 0 0 0 -1.2465 8.0430 -3.5417 C 0 0 0 0 0 0 -1.0664 8.5423 -2.2621 N 0 0 0 0 0 0 -1.3830 7.7344 -1.0917 C 0 0 0 0 0 0 -0.2613 9.7165 -1.9347 C 0 0 0 0 0 0 1.2463 9.3714 -1.9185 C 0 0 2 0 0 0 1.7671 10.0858 -1.2779 H 0 0 0 0 0 0 1.9324 9.3794 -3.2937 C 0 0 0 0 0 0 2.6358 8.0346 -3.3740 C 0 0 0 0 0 0 2.7165 7.6035 -1.9173 C 0 0 0 0 0 0 1.4710 8.0519 -1.3994 O 0 0 0 0 0 0 2.4917 1.3138 -0.6838 H 0 0 0 0 0 0 0.0512 1.0092 -1.0286 H 0 0 0 0 0 0 -1.4971 2.9198 -0.7514 H 0 0 0 0 0 0 1.8700 5.4682 0.2410 H 0 0 0 0 0 0 3.3943 3.5380 -0.0454 H 0 0 0 0 0 0 -1.8797 5.2017 0.0805 H 0 0 0 0 0 0 -0.5447 6.1001 0.7710 H 0 0 0 0 0 0 -0.6981 4.8954 -2.8430 H 0 0 0 0 0 0 -2.3416 5.3731 -2.3975 H 0 0 0 0 0 0 -1.6880 4.3174 -5.3268 H 0 0 0 0 0 0 -1.8689 4.5309 -7.7962 H 0 0 0 0 0 0 -1.7653 6.7644 -8.8703 H 0 0 0 0 0 0 -1.4807 8.8182 -7.4884 H 0 0 0 0 0 0 -2.4660 7.6676 -0.9727 H 0 0 0 0 0 0 -0.9777 8.1703 -0.1767 H 0 0 0 0 0 0 -0.4573 10.5130 -2.6554 H 0 0 0 0 0 0 -0.5612 10.1206 -0.9668 H 0 0 0 0 0 0 1.2427 9.5196 -4.1253 H 0 0 0 0 0 0 2.6556 10.1950 -3.3422 H 0 0 0 0 0 0 2.0262 7.3294 -3.9402 H 0 0 0 0 0 0 3.6142 8.0937 -3.8531 H 0 0 0 0 0 0 2.8465 6.5269 -1.8062 H 0 0 0 0 0 0 3.5381 8.1057 -1.4027 H 0 0 0 0 0 0 -0.8001 6.3925 -1.3136 N 0 3 1 0 0 0 0.1877 6.5838 -1.4585 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 50 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04386437 > 21_S_26_20_23_22 > 50_S_19_8_7_51 > 11.6778 > 9.7823e-05 > 1 > 21_S_26_20_23_22 > 50_S_19_8_7_51 > 21_S_26_20_23_22 > 50_S_19_8_7_51 > ZINC04386437-3704 $$$$ ZINC04387304 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.5231 9.8566 1.3688 C 0 0 0 0 0 0 3.1929 8.6420 0.4895 C 0 0 0 0 0 0 2.3074 9.0317 -0.7063 C 0 0 0 0 0 0 1.9417 7.8076 -1.5647 C 0 0 0 0 0 0 2.1418 6.3300 0.4024 C 0 0 0 0 0 0 2.5011 7.5298 1.2958 C 0 0 0 0 0 0 0.8079 5.5887 -1.5343 C 0 0 0 0 0 0 -0.2459 5.9702 -2.5838 C 0 0 0 0 0 0 0.1385 5.9946 -3.9468 C 0 0 0 0 0 0 -0.8073 6.2428 -4.9568 C 0 0 0 0 0 0 -2.1498 6.4707 -4.6182 C 0 0 0 0 0 0 -2.5515 6.4869 -3.2713 C 0 0 0 0 0 0 -1.6023 6.2671 -2.2421 C 0 0 0 0 0 0 -2.1005 6.3754 -0.8419 C 0 0 0 0 0 0 -1.3333 6.4137 0.1234 O 0 0 0 0 0 0 -3.5451 6.5109 -0.6671 C 0 0 0 0 0 0 -4.3627 6.6752 -1.7248 C 0 0 0 0 0 0 -3.8811 6.7259 -3.0120 O 0 0 0 0 0 0 -5.7750 6.8319 -1.5602 C 0 0 0 0 0 0 -6.6813 6.9865 -2.5693 C 0 0 0 0 0 0 -7.9422 7.0998 -1.9174 C 0 0 0 0 0 0 -7.6932 7.0040 -0.5741 C 0 0 0 0 0 0 -6.3611 6.8381 -0.3336 O 0 0 0 0 0 0 1.4410 5.7926 -4.2965 O 0 0 0 0 0 0 4.1757 9.5796 2.1981 H 0 0 0 0 0 0 4.0394 10.6302 0.7982 H 0 0 0 0 0 0 2.6246 10.3062 1.7938 H 0 0 0 0 0 0 4.1372 8.2511 0.1045 H 0 0 0 0 0 0 1.3973 9.5200 -0.3525 H 0 0 0 0 0 0 2.8228 9.7692 -1.3246 H 0 0 0 0 0 0 2.8346 7.4038 -2.0460 H 0 0 0 0 0 0 1.2783 8.1329 -2.3669 H 0 0 0 0 0 0 3.0516 5.8516 0.0345 H 0 0 0 0 0 0 1.6134 5.5854 1.0008 H 0 0 0 0 0 0 3.1527 7.1992 2.1069 H 0 0 0 0 0 0 1.5997 7.9189 1.7737 H 0 0 0 0 0 0 1.6609 5.0845 -1.9901 H 0 0 0 0 0 0 0.3756 4.8354 -0.8741 H 0 0 0 0 0 0 -0.5213 6.2551 -5.9993 H 0 0 0 0 0 0 -2.8789 6.6469 -5.3970 H 0 0 0 0 0 0 -3.9370 6.4914 0.3395 H 0 0 0 0 0 0 -6.4702 7.0142 -3.6286 H 0 0 0 0 0 0 -8.9133 7.2343 -2.3729 H 0 0 0 0 0 0 -8.3209 7.0321 0.3059 H 0 0 0 0 0 0 1.5774 5.7206 -5.2340 H 0 0 0 0 0 0 1.2942 6.7478 -0.7440 N 0 3 0 0 0 0 0.4509 7.1357 -0.3340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 46 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 46 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04387304 > 4.62109 > 8.50172e-05 > 1 > ZINC04387304-3705 $$$$ ZINC04388347 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.0865 7.8411 -0.5536 C 0 0 0 0 0 0 -7.3044 7.5015 -1.6710 C 0 0 0 0 0 0 -6.0030 8.0210 -1.8073 C 0 0 0 0 0 0 -5.4604 8.8920 -0.8268 C 0 0 0 0 0 0 -6.2664 9.2327 0.2941 C 0 0 0 0 0 0 -7.5682 8.7067 0.4257 C 0 0 0 0 0 0 -5.7768 10.1031 1.2878 C 0 0 0 0 0 0 -4.4858 10.6461 1.1794 C 0 0 0 0 0 0 -3.6751 10.3089 0.0816 C 0 0 0 0 0 0 -4.1427 9.4262 -0.9193 C 0 0 0 0 0 0 -3.2175 9.0779 -2.0518 C 0 0 0 0 0 0 -3.4876 9.4224 -3.1989 O 0 0 0 0 0 0 -2.1056 8.3567 -1.7600 N 0 0 0 0 0 0 -1.1387 8.0000 -2.8034 C 0 0 0 0 0 0 -1.3179 6.5218 -3.1927 C 0 0 0 0 0 0 -2.1086 6.0617 -0.8820 C 0 0 0 0 0 0 -1.9225 7.5541 -0.5437 C 0 0 0 0 0 0 -1.4208 4.1858 -2.3336 C 0 0 0 0 0 0 -0.2166 3.5707 -3.0790 C 0 0 2 0 0 0 -0.0740 4.0929 -4.0260 H 0 0 0 0 0 0 -0.4906 2.0993 -3.4472 C 0 0 0 0 0 0 0.6472 1.5008 -4.2942 C 0 0 0 0 0 0 2.0160 1.8686 -3.7549 C 0 0 0 0 0 0 2.2159 2.8380 -2.8469 C 0 0 0 0 0 0 1.0967 3.6829 -2.2650 C 0 0 0 0 0 0 -9.0888 7.4492 -0.4524 H 0 0 0 0 0 0 -7.7119 6.8514 -2.4322 H 0 0 0 0 0 0 -5.4499 7.7510 -2.6938 H 0 0 0 0 0 0 -8.1808 8.9708 1.2761 H 0 0 0 0 0 0 -6.3954 10.3688 2.1336 H 0 0 0 0 0 0 -4.1226 11.3264 1.9371 H 0 0 0 0 0 0 -2.6868 10.7407 0.0080 H 0 0 0 0 0 0 -0.1300 8.1781 -2.4272 H 0 0 0 0 0 0 -1.2265 8.6334 -3.6896 H 0 0 0 0 0 0 -0.5589 6.2597 -3.9301 H 0 0 0 0 0 0 -2.2855 6.3914 -3.6824 H 0 0 0 0 0 0 -3.1529 5.8785 -1.1453 H 0 0 0 0 0 0 -1.9028 5.4619 0.0066 H 0 0 0 0 0 0 -0.9212 7.7361 -0.1497 H 0 0 0 0 0 0 -2.6000 7.8224 0.2676 H 0 0 0 0 0 0 -2.3353 4.0616 -2.9174 H 0 0 0 0 0 0 -1.5743 3.6184 -1.4132 H 0 0 0 0 0 0 -1.4304 2.0010 -3.9930 H 0 0 0 0 0 0 -0.6040 1.5080 -2.5365 H 0 0 0 0 0 0 0.5553 0.4139 -4.3260 H 0 0 0 0 0 0 0.5834 1.8500 -5.3257 H 0 0 0 0 0 0 2.8579 1.3090 -4.1413 H 0 0 0 0 0 0 3.2187 3.0323 -2.4898 H 0 0 0 0 0 0 1.4434 4.7159 -2.2298 H 0 0 0 0 0 0 0.9478 3.3555 -1.2347 H 0 0 0 0 0 0 -1.2312 5.6240 -2.0046 N 0 3 0 0 0 0 -0.2843 5.6998 -1.6591 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 51 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04388347 > 19_R_18_25_21_20 > 79.6023 > 9.71095e-05 > 1 > 19_R_18_25_21_20 > 19_R_18_25_21_20 > ZINC04388347-3706 $$$$ ZINC04389252 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.6866 -1.4626 9.0025 C 0 0 0 0 0 0 -1.7075 -1.5093 7.5107 C 0 0 0 0 0 0 -2.3114 -2.3909 6.6599 C 0 0 0 0 0 0 -1.9764 -1.9170 5.3604 C 0 0 0 0 0 0 -1.1956 -0.8409 5.4076 N 0 0 0 0 0 0 -1.0443 -0.5859 6.7249 N 0 0 0 0 0 0 -0.2443 0.5478 7.1424 C 0 0 0 0 0 0 -2.4146 -2.6746 4.1332 C 0 0 0 0 0 0 -2.4001 -3.9035 4.1422 O 0 0 0 0 0 0 -2.7636 -1.9690 3.0259 N 0 0 0 0 0 0 -2.7516 -2.5804 1.6959 C 0 0 0 0 0 0 -1.5437 -2.0324 0.9105 C 0 0 0 0 0 0 -1.7364 0.0948 2.2044 C 0 0 0 0 0 0 -2.9422 -0.5181 2.9387 C 0 0 0 0 0 0 -0.3103 -0.0043 0.1515 C 0 0 0 0 0 0 -0.2156 1.5219 0.1927 C 0 0 0 0 0 0 -1.0993 2.3407 -0.5502 C 0 0 0 0 0 0 -1.0092 3.7436 -0.4685 C 0 0 0 0 0 0 -0.0387 4.3420 0.3553 C 0 0 0 0 0 0 0.8458 3.5374 1.0959 C 0 0 0 0 0 0 0.7585 2.1347 1.0151 C 0 0 0 0 0 0 -0.1735 -0.5689 -1.2633 C 0 0 0 0 0 0 -1.2577 -0.5597 -2.1750 C 0 0 0 0 0 0 -1.1095 -1.1098 -3.4627 C 0 0 0 0 0 0 0.1191 -1.6737 -3.8519 C 0 0 0 0 0 0 1.2018 -1.6861 -2.9540 C 0 0 0 0 0 0 1.0565 -1.1369 -1.6659 C 0 0 0 0 0 0 -0.6668 -1.5417 9.3796 H 0 0 0 0 0 0 -2.1134 -0.5289 9.3691 H 0 0 0 0 0 0 -2.2640 -2.2840 9.4272 H 0 0 0 0 0 0 -2.9002 -3.2596 6.9186 H 0 0 0 0 0 0 0.6053 0.1991 7.7300 H 0 0 0 0 0 0 0.1276 1.0979 6.2776 H 0 0 0 0 0 0 -0.8486 1.2183 7.7538 H 0 0 0 0 0 0 -3.6868 -2.3524 1.1818 H 0 0 0 0 0 0 -2.7020 -3.6713 1.7324 H 0 0 0 0 0 0 -1.5675 -2.4535 -0.0956 H 0 0 0 0 0 0 -0.6242 -2.3982 1.3725 H 0 0 0 0 0 0 -0.8379 -0.0175 2.8145 H 0 0 0 0 0 0 -1.9104 1.1675 2.1062 H 0 0 0 0 0 0 -3.8620 -0.3086 2.3902 H 0 0 0 0 0 0 -3.0952 -0.0443 3.9093 H 0 0 0 0 0 0 0.5496 -0.3769 0.7123 H 0 0 0 0 0 0 -1.8515 1.9211 -1.1993 H 0 0 0 0 0 0 -1.6795 4.3673 -1.0443 H 0 0 0 0 0 0 0.0334 5.4198 0.4123 H 0 0 0 0 0 0 1.5964 4.0015 1.7215 H 0 0 0 0 0 0 1.4551 1.5419 1.5920 H 0 0 0 0 0 0 -2.2154 -0.1362 -1.9138 H 0 0 0 0 0 0 -1.9353 -1.0974 -4.1612 H 0 0 0 0 0 0 0.2343 -2.0912 -4.8430 H 0 0 0 0 0 0 2.1474 -2.1134 -3.2598 H 0 0 0 0 0 0 1.9076 -1.1517 -0.9988 H 0 0 0 0 0 0 -1.5101 -0.5356 0.8662 N 0 3 0 0 0 0 -2.2921 -0.2522 0.2962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 54 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 43 1 0 0 0 15 54 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04389252 > 62.9787 > 8.69655e-05 > 1 > ZINC04389252-3707 $$$$ ZINC04392348 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.6142 -2.7756 1.4037 C 0 0 0 0 0 0 -2.5841 -2.8731 -0.1487 C 0 0 1 0 0 0 -3.3458 -2.6931 0.6138 H 0 0 0 0 0 0 -3.1066 -2.3036 -1.4882 C 0 0 0 0 0 0 -3.1867 -0.8001 -1.4634 C 0 0 0 0 0 0 -2.5522 -0.0697 -0.5384 C 0 0 0 0 0 0 -1.6438 -0.6519 0.5458 C 0 0 2 0 0 0 -2.2070 -0.5685 1.4772 H 0 0 0 0 0 0 -0.3688 0.2455 0.7075 C 0 0 0 0 0 0 -0.7746 1.5769 0.7407 O 0 0 0 0 0 0 -0.6890 2.0161 2.0801 C 0 0 0 0 0 0 0.4540 1.1676 2.6058 C 0 0 0 0 0 0 0.2329 -0.0540 1.9260 O 0 0 0 0 0 0 0.6579 0.0852 -0.4464 C 0 0 0 0 0 0 1.9007 0.9507 -0.3251 C 0 0 0 0 0 0 1.8749 2.2931 -0.7607 C 0 0 0 0 0 0 3.0248 3.0973 -0.6453 C 0 0 0 0 0 0 4.2065 2.5631 -0.0977 C 0 0 0 0 0 0 4.2383 1.2237 0.3349 C 0 0 0 0 0 0 3.0891 0.4179 0.2207 C 0 0 0 0 0 0 -2.3976 -4.4166 -0.2518 C 0 0 0 0 0 0 -3.6546 -5.2154 -0.6569 C 0 0 1 0 0 0 -3.9938 -4.9268 -1.6529 H 0 0 0 0 0 0 -3.3616 -6.7051 -0.6840 C 0 0 0 0 0 0 -3.3669 -7.4614 0.5096 C 0 0 0 0 0 0 -3.0857 -8.8411 0.4773 C 0 0 0 0 0 0 -2.7965 -9.4723 -0.7472 C 0 0 0 0 0 0 -2.7885 -8.7239 -1.9396 C 0 0 0 0 0 0 -3.0696 -7.3440 -1.9085 C 0 0 0 0 0 0 -4.6772 -4.9006 0.2606 O 0 0 0 0 0 0 -1.1990 -2.7839 2.3251 H 0 0 0 0 0 0 -0.3274 -3.7985 1.1675 H 0 0 0 0 0 0 0.3446 -2.3077 1.6090 H 0 0 0 0 0 0 -2.4825 -2.6097 -2.3294 H 0 0 0 0 0 0 -4.1139 -2.6722 -1.6877 H 0 0 0 0 0 0 -3.7962 -0.3194 -2.2185 H 0 0 0 0 0 0 -2.6782 1.0056 -0.5547 H 0 0 0 0 0 0 -1.6182 1.7875 2.6040 H 0 0 0 0 0 0 -0.4970 3.0871 2.1531 H 0 0 0 0 0 0 0.4347 1.0477 3.6892 H 0 0 0 0 0 0 1.4175 1.5930 2.3226 H 0 0 0 0 0 0 0.9727 -0.9555 -0.5088 H 0 0 0 0 0 0 0.1633 0.3231 -1.3892 H 0 0 0 0 0 0 0.9725 2.7175 -1.1778 H 0 0 0 0 0 0 3.0024 4.1257 -0.9776 H 0 0 0 0 0 0 5.0893 3.1809 -0.0110 H 0 0 0 0 0 0 5.1477 0.8166 0.7539 H 0 0 0 0 0 0 3.1305 -0.6061 0.5618 H 0 0 0 0 0 0 -1.5908 -4.6508 -0.9481 H 0 0 0 0 0 0 -2.1062 -4.8265 0.7146 H 0 0 0 0 0 0 -3.5886 -6.9885 1.4560 H 0 0 0 0 0 0 -3.0947 -9.4184 1.3913 H 0 0 0 0 0 0 -2.5841 -10.5320 -0.7723 H 0 0 0 0 0 0 -2.5697 -9.2128 -2.8787 H 0 0 0 0 0 0 -3.0623 -6.7855 -2.8335 H 0 0 0 0 0 0 -5.4060 -5.4878 0.0967 H 0 0 0 0 0 0 -1.3583 -2.1148 0.2906 N 0 3 1 0 0 0 -0.7342 -2.1259 -0.5021 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 57 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 2 57 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 57 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 30 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04392348 > 2_S_57_21_4_3 > 7_R_57_9_6_8 > 22_S_30_24_21_23 > 57_S_7_2_1_58 > 49.3768 > 6.03291e-05 > 1 > 2_S_57_21_4_3 > 7_R_57_9_6_8 > 22_S_30_24_21_23 > 57_S_7_2_1_58 > 2_S_57_21_4_3 > 7_R_57_9_6_8 > 22_S_30_24_21_23 > 57_S_7_2_1_58 > ZINC04392348-3708 $$$$ ZINC04392526 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.4073 0.4296 5.9304 C 0 0 0 0 0 0 -3.2372 -0.6488 5.0417 C 0 0 0 0 0 0 -2.3039 -0.5567 3.9912 C 0 0 0 0 0 0 -1.5414 0.6198 3.8204 C 0 0 0 0 0 0 -1.7049 1.6928 4.7237 C 0 0 0 0 0 0 -2.6385 1.5984 5.7734 C 0 0 0 0 0 0 -0.5382 0.7298 2.6831 C 0 0 0 0 0 0 -1.1132 1.3678 1.3939 C 0 0 0 0 0 0 -0.0822 1.3234 0.2504 C 0 0 0 0 0 0 -0.6255 1.9420 -1.0513 C 0 0 0 0 0 0 -2.9284 1.3438 -0.4139 C 0 0 0 0 0 0 -2.4299 0.7257 0.9072 C 0 0 0 0 0 0 -2.4001 1.7807 -2.7889 C 0 0 0 0 0 0 -1.5942 1.1989 -3.9652 C 0 0 2 0 0 0 -0.5859 1.6136 -3.9881 H 0 0 0 0 0 0 -2.2768 1.4156 -5.3410 C 0 0 0 0 0 0 -2.6495 0.0214 -5.7054 C 0 0 0 0 0 0 -3.3631 -0.4228 -6.8309 C 0 0 0 0 0 0 -3.5881 -1.8093 -6.9663 C 0 0 0 0 0 0 -3.1017 -2.7135 -5.9906 C 0 0 0 0 0 0 -2.3876 -2.2390 -4.8669 C 0 0 0 0 0 0 -2.1758 -0.8548 -4.7447 C 0 0 0 0 0 0 -1.5144 -0.2198 -3.7318 O 0 0 0 0 0 0 -4.2783 -2.2632 -8.0485 O 0 0 0 0 0 0 -1.3683 2.7273 1.6711 O 0 0 0 0 0 0 -4.1188 0.3556 6.7410 H 0 0 0 0 0 0 -3.8190 -1.5502 5.1740 H 0 0 0 0 0 0 -2.1786 -1.3973 3.3242 H 0 0 0 0 0 0 -1.1090 2.5900 4.6292 H 0 0 0 0 0 0 -2.7596 2.4185 6.4673 H 0 0 0 0 0 0 -0.1703 -0.2744 2.4657 H 0 0 0 0 0 0 0.3342 1.2869 3.0306 H 0 0 0 0 0 0 0.2188 0.2909 0.0654 H 0 0 0 0 0 0 0.8270 1.8490 0.5493 H 0 0 0 0 0 0 -0.7939 3.0118 -0.9096 H 0 0 0 0 0 0 0.1367 1.8488 -1.8246 H 0 0 0 0 0 0 -3.2252 2.3817 -0.2485 H 0 0 0 0 0 0 -3.8256 0.8121 -0.7351 H 0 0 0 0 0 0 -3.2118 0.8325 1.6613 H 0 0 0 0 0 0 -2.2862 -0.3483 0.7783 H 0 0 0 0 0 0 -3.4375 1.4619 -2.9082 H 0 0 0 0 0 0 -2.4081 2.8718 -2.8187 H 0 0 0 0 0 0 -3.1548 2.0611 -5.2950 H 0 0 0 0 0 0 -1.5816 1.8156 -6.0803 H 0 0 0 0 0 0 -3.7288 0.2685 -7.5773 H 0 0 0 0 0 0 -3.2710 -3.7753 -6.0970 H 0 0 0 0 0 0 -2.0132 -2.9291 -4.1250 H 0 0 0 0 0 0 -4.3621 -3.2035 -8.1032 H 0 0 0 0 0 0 -1.7701 2.7850 2.5322 H 0 0 0 0 0 0 -1.8922 1.2880 -1.4800 N 0 3 0 0 0 0 -1.6871 0.3076 -1.6376 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 50 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04392526 > 14_S_23_13_16_15 > 43.1818 > 9.41052e-05 > 1 > 14_S_23_13_16_15 > 14_S_23_13_16_15 > ZINC04392526-3709 $$$$ ZINC04392539 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.9200 2.6722 5.1193 C 0 0 0 0 0 0 -2.1666 2.3186 3.8532 C 0 0 0 0 0 0 -2.3463 1.0571 3.2512 C 0 0 0 0 0 0 -1.6376 0.7243 2.0812 C 0 0 0 0 0 0 -0.7487 1.6548 1.5003 C 0 0 0 0 0 0 -0.5575 2.9110 2.1150 C 0 0 0 0 0 0 -1.2668 3.2423 3.2849 C 0 0 0 0 0 0 0.0104 1.3065 0.2301 C 0 0 0 0 0 0 -0.7040 1.7504 -1.0707 C 0 0 0 0 0 0 -2.1804 1.3102 -1.1627 C 0 0 0 0 0 0 -2.8309 1.7239 -2.4982 C 0 0 0 0 0 0 -0.6428 1.6651 -3.6261 C 0 0 0 0 0 0 0.0462 1.2405 -2.3151 C 0 0 0 0 0 0 -2.7024 1.5545 -4.9759 C 0 0 0 0 0 0 -3.9468 0.6943 -5.2854 C 0 0 2 0 0 0 -4.6975 0.8090 -4.5031 H 0 0 0 0 0 0 -3.6349 -0.8260 -5.4202 C 0 0 0 0 0 0 -4.2777 -1.2296 -6.7142 C 0 0 0 0 0 0 -4.3465 -2.5241 -7.2596 C 0 0 0 0 0 0 -4.9982 -2.6942 -8.5014 C 0 0 0 0 0 0 -5.5641 -1.5833 -9.1724 C 0 0 0 0 0 0 -5.4850 -0.2923 -8.6081 C 0 0 0 0 0 0 -4.8338 -0.1421 -7.3718 C 0 0 0 0 0 0 -4.6425 1.1335 -6.6055 C 0 0 0 0 0 0 -6.1917 -1.7452 -10.3706 O 0 0 0 0 0 0 -0.6713 3.1597 -1.1149 O 0 0 0 0 0 0 -2.3384 2.3846 5.9957 H 0 0 0 0 0 0 -3.1126 3.7442 5.1735 H 0 0 0 0 0 0 -3.8800 2.1567 5.1614 H 0 0 0 0 0 0 -3.0220 0.3376 3.6923 H 0 0 0 0 0 0 -1.7812 -0.2515 1.6404 H 0 0 0 0 0 0 0.1427 3.6259 1.7058 H 0 0 0 0 0 0 -1.1095 4.2045 3.7526 H 0 0 0 0 0 0 0.1614 0.2258 0.2189 H 0 0 0 0 0 0 1.0126 1.7367 0.2844 H 0 0 0 0 0 0 -2.2477 0.2282 -1.0384 H 0 0 0 0 0 0 -2.7605 1.7393 -0.3435 H 0 0 0 0 0 0 -2.9044 2.8123 -2.5481 H 0 0 0 0 0 0 -3.8530 1.3467 -2.5156 H 0 0 0 0 0 0 -0.5924 2.7506 -3.7370 H 0 0 0 0 0 0 -0.0908 1.2428 -4.4673 H 0 0 0 0 0 0 1.0725 1.6135 -2.3085 H 0 0 0 0 0 0 0.1261 0.1528 -2.2780 H 0 0 0 0 0 0 -2.9603 2.6155 -4.9947 H 0 0 0 0 0 0 -1.9845 1.4078 -5.7857 H 0 0 0 0 0 0 -2.5669 -1.0364 -5.4872 H 0 0 0 0 0 0 -4.0541 -1.4064 -4.5967 H 0 0 0 0 0 0 -3.9161 -3.3730 -6.7484 H 0 0 0 0 0 0 -5.0598 -3.6827 -8.9329 H 0 0 0 0 0 0 -5.9188 0.5550 -9.1200 H 0 0 0 0 0 0 -5.6055 1.6134 -6.4228 H 0 0 0 0 0 0 -4.0315 1.8142 -7.2003 H 0 0 0 0 0 0 -6.2246 -2.6384 -10.6775 H 0 0 0 0 0 0 -0.8528 3.4891 -0.2399 H 0 0 0 0 0 0 -2.0632 1.2223 -3.6729 N 0 3 0 0 0 0 -2.0464 0.2142 -3.6126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 55 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 55 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04392539 > 15_R_14_24_17_16 > 47.7978 > 6.1864e-05 > 1 > 15_R_14_24_17_16 > 15_R_14_24_17_16 > ZINC04392539-3710 $$$$ ZINC04392541 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -9.6067 -4.5604 1.5600 C 0 0 0 0 0 0 -9.4740 -4.2163 2.9185 C 0 0 0 0 0 0 -9.1050 -2.9069 3.2817 C 0 0 0 0 0 0 -8.8594 -1.9366 2.2856 C 0 0 0 0 0 0 -9.0094 -2.2823 0.9244 C 0 0 0 0 0 0 -9.3782 -3.5925 0.5636 C 0 0 0 0 0 0 -8.4521 -0.5265 2.6822 C 0 0 0 0 0 0 -6.9244 -0.3373 2.8563 C 0 0 0 0 0 0 -6.5771 1.1392 3.1216 C 0 0 0 0 0 0 -5.0624 1.3597 3.2968 C 0 0 0 0 0 0 -4.5784 -0.5771 1.8553 C 0 0 0 0 0 0 -6.0855 -0.8403 1.6626 C 0 0 0 0 0 0 -2.8377 1.1558 2.2526 C 0 0 0 0 0 0 -2.0868 1.1448 0.9015 C 0 0 2 0 0 0 -2.2113 0.1742 0.4207 H 0 0 0 0 0 0 -0.5731 1.3201 1.1116 C 0 0 0 0 0 0 0.2043 1.1678 -0.2031 C 0 0 0 0 0 0 -0.4149 1.9309 -1.3625 C 0 0 0 0 0 0 0.3540 2.1385 -2.5275 C 0 0 0 0 0 0 -0.1915 2.8302 -3.6263 C 0 0 0 0 0 0 -1.5085 3.3170 -3.5643 C 0 0 0 0 0 0 -2.2815 3.1135 -2.4066 C 0 0 0 0 0 0 -1.7443 2.4186 -1.3023 C 0 0 0 0 0 0 -2.6073 2.2286 -0.0667 C 0 0 0 0 0 0 0.5436 3.0345 -4.7551 O 0 0 0 0 0 0 -6.5319 -1.0672 3.9975 O 0 0 0 0 0 0 -9.8974 -5.5641 1.2827 H 0 0 0 0 0 0 -9.6668 -4.9573 3.6818 H 0 0 0 0 0 0 -9.0272 -2.6548 4.3302 H 0 0 0 0 0 0 -8.8484 -1.5491 0.1474 H 0 0 0 0 0 0 -9.4960 -3.8565 -0.4780 H 0 0 0 0 0 0 -8.9802 -0.2469 3.5962 H 0 0 0 0 0 0 -8.8240 0.1551 1.9154 H 0 0 0 0 0 0 -7.0994 1.4887 4.0147 H 0 0 0 0 0 0 -6.9457 1.7581 2.3017 H 0 0 0 0 0 0 -4.7170 0.8593 4.2042 H 0 0 0 0 0 0 -4.8758 2.4250 3.4415 H 0 0 0 0 0 0 -4.0537 -0.9150 0.9621 H 0 0 0 0 0 0 -4.2027 -1.1854 2.6808 H 0 0 0 0 0 0 -6.2371 -1.9108 1.5110 H 0 0 0 0 0 0 -6.4297 -0.3597 0.7453 H 0 0 0 0 0 0 -2.3862 0.4427 2.9456 H 0 0 0 0 0 0 -2.7003 2.1388 2.7078 H 0 0 0 0 0 0 -0.1876 0.6050 1.8398 H 0 0 0 0 0 0 -0.3776 2.3122 1.5227 H 0 0 0 0 0 0 0.2496 0.1152 -0.4864 H 0 0 0 0 0 0 1.2363 1.4937 -0.0625 H 0 0 0 0 0 0 1.3656 1.7621 -2.5743 H 0 0 0 0 0 0 -1.9231 3.8501 -4.4081 H 0 0 0 0 0 0 -3.2889 3.5018 -2.3786 H 0 0 0 0 0 0 -2.6484 3.1955 0.4381 H 0 0 0 0 0 0 -3.6222 1.9978 -0.3914 H 0 0 0 0 0 0 1.4267 2.7014 -4.7145 H 0 0 0 0 0 0 -6.9919 -1.9010 3.9907 H 0 0 0 0 0 0 -4.2919 0.8604 2.1253 N 0 3 0 0 0 0 -4.6198 1.3854 1.3274 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 55 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04392541 > 14_R_13_24_16_15 > 45.4146 > 8.0136e-05 > 1 > 14_R_13_24_16_15 > 14_R_13_24_16_15 > ZINC04392541-3711 $$$$ ZINC04392812 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.8903 3.0990 -0.3467 C 0 0 0 0 0 0 -3.4578 2.7025 -0.2121 C 0 0 0 0 0 0 -2.8523 1.4674 -0.1170 C 0 0 0 0 0 0 -1.4447 1.7431 -0.0250 C 0 0 0 0 0 0 -0.2649 0.9766 0.0856 C 0 0 0 0 0 0 1.0048 1.5921 0.2246 C 0 0 0 0 0 0 1.1022 3.0031 0.1927 C 0 0 0 0 0 0 -0.0578 3.7916 0.0548 C 0 0 0 0 0 0 -1.3014 3.1501 -0.0438 C 0 0 0 0 0 0 -2.5471 3.7261 -0.1631 O 0 0 0 0 0 0 2.2050 0.8451 0.3767 N 0 0 0 0 0 0 2.3706 -0.4272 0.7815 C 0 0 0 0 0 0 1.4618 -1.1706 1.1633 O 0 0 0 0 0 0 3.8014 -0.8747 0.8310 C 0 0 0 0 0 0 4.7527 -0.4045 -0.1006 C 0 0 0 0 0 0 6.0722 -0.8785 -0.0074 C 0 0 0 0 0 0 6.4723 -1.7574 0.9285 N 0 0 0 0 0 0 5.5637 -2.2141 1.8092 C 0 0 0 0 0 0 4.2208 -1.8070 1.7988 C 0 0 0 0 0 0 -3.4983 0.1155 -0.1062 C 0 0 0 0 0 0 -3.2957 -0.5941 1.2492 C 0 0 0 0 0 0 -3.1862 -2.7947 2.3475 C 0 0 0 0 0 0 -5.2785 -2.0879 1.2709 C 0 0 0 0 0 0 -5.4688 2.7698 0.5160 H 0 0 0 0 0 0 -4.9938 4.1824 -0.4221 H 0 0 0 0 0 0 -5.3314 2.6623 -1.2426 H 0 0 0 0 0 0 -0.3527 -0.0959 0.0655 H 0 0 0 0 0 0 2.0611 3.4961 0.2835 H 0 0 0 0 0 0 -0.0030 4.8701 0.0338 H 0 0 0 0 0 0 3.0742 1.3329 0.2183 H 0 0 0 0 0 0 4.4945 0.2824 -0.8929 H 0 0 0 0 0 0 6.8253 -0.5453 -0.7063 H 0 0 0 0 0 0 5.9171 -2.9250 2.5415 H 0 0 0 0 0 0 3.5249 -2.2056 2.5231 H 0 0 0 0 0 0 -4.5597 0.2163 -0.3339 H 0 0 0 0 0 0 -3.0730 -0.4873 -0.9102 H 0 0 0 0 0 0 -2.2276 -0.6097 1.4729 H 0 0 0 0 0 0 -3.7612 -0.0203 2.0533 H 0 0 0 0 0 0 -3.4509 -2.3971 3.3290 H 0 0 0 0 0 0 -3.5172 -3.8338 2.3041 H 0 0 0 0 0 0 -2.0971 -2.8003 2.2694 H 0 0 0 0 0 0 -5.7216 -1.6036 0.4004 H 0 0 0 0 0 0 -5.6018 -3.1302 1.2534 H 0 0 0 0 0 0 -5.6976 -1.6234 2.1655 H 0 0 0 0 0 0 -3.7973 -1.9933 1.2583 N 0 3 0 0 0 0 -3.4785 -2.4159 0.3959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 45 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 45 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04392812 > -6.36853 > 7.2469e-05 > 1 > ZINC04392812-3712 $$$$ ZINC04393142 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -2.5981 5.3728 0.5890 C 0 0 0 0 0 0 -2.4972 3.9554 0.5854 O 0 0 0 0 0 0 -1.2507 3.3730 0.4853 C 0 0 0 0 0 0 -0.0562 4.1327 0.3998 C 0 0 0 0 0 0 1.1913 3.5008 0.2609 C 0 0 0 0 0 0 1.2560 2.0964 0.1891 C 0 0 0 0 0 0 2.4892 1.4318 0.0324 C 0 0 0 0 0 0 2.5858 0.0871 -0.0452 N 0 0 0 0 0 0 1.4845 -0.6640 0.0225 N 0 0 0 0 0 0 0.2624 -0.0979 0.1687 C 0 0 0 0 0 0 0.0793 1.3115 0.2702 C 0 0 0 0 0 0 -1.1843 1.9516 0.4488 C 0 0 0 0 0 0 -2.3337 1.1891 0.5532 O 0 0 0 0 0 0 -3.1634 1.4490 1.6818 C 0 0 0 0 0 0 -0.7810 -0.9508 0.1996 N 0 0 0 0 0 0 -0.7613 -2.4048 0.1658 C 0 0 0 0 0 0 -2.0904 -3.0023 0.6878 C 0 0 0 0 0 0 -2.1978 -4.5155 0.3750 C 0 0 2 0 0 0 -3.1347 -4.9029 0.7798 H 0 0 0 0 0 0 -0.9804 -5.2996 0.9049 C 0 0 0 0 0 0 0.0360 -5.2588 -0.2527 C 0 0 0 0 0 0 -0.6790 -4.4636 -1.3631 C 0 0 2 0 0 0 -0.3829 -4.8016 -2.3571 H 0 0 0 0 0 0 -0.4090 -2.9464 -1.2454 C 0 0 0 0 0 0 -2.7015 -5.9252 -1.6238 C 0 0 0 0 0 0 -2.8430 -5.8517 -3.1313 C 0 0 0 0 0 0 -3.9110 -5.1279 -3.7057 C 0 0 0 0 0 0 -4.0327 -5.0420 -5.1059 C 0 0 0 0 0 0 -3.0918 -5.6798 -5.9361 C 0 0 0 0 0 0 -2.0308 -6.4092 -5.3674 C 0 0 0 0 0 0 -1.9063 -6.4977 -3.9677 C 0 0 0 0 0 0 -3.6480 5.6568 0.6614 H 0 0 0 0 0 0 -2.0814 5.8087 1.4451 H 0 0 0 0 0 0 -2.2050 5.8049 -0.3323 H 0 0 0 0 0 0 -0.0707 5.2119 0.4332 H 0 0 0 0 0 0 2.0937 4.0933 0.1971 H 0 0 0 0 0 0 3.4161 1.9829 -0.0332 H 0 0 0 0 0 0 -3.9765 2.1268 1.4206 H 0 0 0 0 0 0 -3.6149 0.5165 2.0197 H 0 0 0 0 0 0 -2.6098 1.8701 2.5231 H 0 0 0 0 0 0 -1.6553 -0.4450 0.3377 H 0 0 0 0 0 0 0.0293 -2.7190 0.8508 H 0 0 0 0 0 0 -2.1681 -2.8345 1.7639 H 0 0 0 0 0 0 -2.9389 -2.4799 0.2419 H 0 0 0 0 0 0 -0.5796 -4.8747 1.8273 H 0 0 0 0 0 0 -1.2528 -6.3333 1.1248 H 0 0 0 0 0 0 0.2638 -6.2719 -0.5885 H 0 0 0 0 0 0 0.9844 -4.8021 0.0383 H 0 0 0 0 0 0 -0.9809 -2.4132 -2.0069 H 0 0 0 0 0 0 0.6397 -2.7438 -1.4713 H 0 0 0 0 0 0 -2.1033 -6.7921 -1.3380 H 0 0 0 0 0 0 -3.6949 -6.0814 -1.1997 H 0 0 0 0 0 0 -4.6522 -4.6393 -3.0888 H 0 0 0 0 0 0 -4.8517 -4.4922 -5.5496 H 0 0 0 0 0 0 -3.1888 -5.6168 -7.0115 H 0 0 0 0 0 0 -1.3160 -6.9050 -6.0102 H 0 0 0 0 0 0 -1.0875 -7.0687 -3.5520 H 0 0 0 0 0 0 -2.1184 -4.6674 -1.0930 N 0 3 0 0 0 0 -2.6313 -3.9169 -1.5346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 58 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 58 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 58 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04393142 > 18_S_58_17_20_19 > 22_R_58_24_21_23 > 102.444 > 0.000106127 > 1 > 18_S_58_17_20_19 > 22_R_58_24_21_23 > 18_S_58_17_20_19 > 22_R_58_24_21_23 > ZINC04393142-3713 $$$$ ZINC04393143 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 3.5244 0.4732 -7.7099 C 0 0 0 0 0 0 3.0726 0.5392 -6.3647 O 0 0 0 0 0 0 3.5550 1.5441 -5.5528 C 0 0 0 0 0 0 4.4909 2.5168 -5.9870 C 0 0 0 0 0 0 4.9618 3.5035 -5.1016 C 0 0 0 0 0 0 4.5071 3.5190 -3.7682 C 0 0 0 0 0 0 4.9693 4.4805 -2.8477 C 0 0 0 0 0 0 4.5584 4.5082 -1.5614 N 0 0 0 0 0 0 3.6779 3.6057 -1.1224 N 0 0 0 0 0 0 3.1821 2.6468 -1.9486 C 0 0 0 0 0 0 3.5715 2.5590 -3.3122 C 0 0 0 0 0 0 3.0819 1.5778 -4.2166 C 0 0 0 0 0 0 2.1654 0.6388 -3.8069 O 0 0 0 0 0 0 0.8488 0.8792 -4.2857 C 0 0 0 0 0 0 2.2921 1.7362 -1.4017 O 0 0 0 0 0 0 1.9536 1.7937 -0.0153 C 0 0 0 0 0 0 3.1018 1.2282 0.8721 C 0 0 0 0 0 0 3.0837 -0.3145 0.9823 C 0 0 2 0 0 0 3.9120 -0.6320 1.6171 H 0 0 0 0 0 0 3.1377 -0.9993 -0.3978 C 0 0 0 0 0 0 1.6599 -1.1667 -0.7973 C 0 0 0 0 0 0 0.8754 -0.5332 0.3664 C 0 0 2 0 0 0 -0.0872 -1.0272 0.5115 H 0 0 0 0 0 0 0.6416 0.9863 0.1682 C 0 0 0 0 0 0 1.7048 -2.0335 2.1802 C 0 0 0 0 0 0 2.4088 -2.0039 3.5223 C 0 0 0 0 0 0 3.7146 -2.5253 3.6542 C 0 0 0 0 0 0 4.3721 -2.4759 4.8982 C 0 0 0 0 0 0 3.7276 -1.9104 6.0144 C 0 0 0 0 0 0 2.4225 -1.3982 5.8895 C 0 0 0 0 0 0 1.7620 -1.4453 4.6468 C 0 0 0 0 0 0 3.2590 1.3735 -8.2657 H 0 0 0 0 0 0 4.6029 0.3180 -7.7627 H 0 0 0 0 0 0 3.0473 -0.3714 -8.2072 H 0 0 0 0 0 0 4.8668 2.5236 -6.9994 H 0 0 0 0 0 0 5.6760 4.2399 -5.4436 H 0 0 0 0 0 0 5.6834 5.2367 -3.1401 H 0 0 0 0 0 0 0.1615 0.1641 -3.8345 H 0 0 0 0 0 0 0.5097 1.8810 -4.0178 H 0 0 0 0 0 0 0.7763 0.7668 -5.3675 H 0 0 0 0 0 0 1.7376 2.8280 0.2596 H 0 0 0 0 0 0 3.0153 1.6562 1.8722 H 0 0 0 0 0 0 4.0749 1.5613 0.5090 H 0 0 0 0 0 0 3.7049 -0.4212 -1.1300 H 0 0 0 0 0 0 3.6195 -1.9758 -0.3283 H 0 0 0 0 0 0 1.4188 -2.2263 -0.8952 H 0 0 0 0 0 0 1.4283 -0.7040 -1.7566 H 0 0 0 0 0 0 -0.0197 1.1626 -0.6823 H 0 0 0 0 0 0 0.1063 1.3776 1.0349 H 0 0 0 0 0 0 0.6646 -2.3156 2.3517 H 0 0 0 0 0 0 2.1335 -2.8076 1.5413 H 0 0 0 0 0 0 4.2253 -2.9709 2.8116 H 0 0 0 0 0 0 5.3712 -2.8771 5.0027 H 0 0 0 0 0 0 4.2320 -1.8780 6.9707 H 0 0 0 0 0 0 1.9287 -0.9757 6.7541 H 0 0 0 0 0 0 0.7554 -1.0570 4.5785 H 0 0 0 0 0 0 1.7662 -0.6986 1.5326 N 0 3 0 0 0 0 1.5096 -0.0370 2.2514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 57 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 57 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 57 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04393143 > 18_S_57_17_20_19 > 22_R_57_24_21_23 > 107.433 > 8.12728e-05 > 1 > 18_S_57_17_20_19 > 22_R_57_24_21_23 > 18_S_57_17_20_19 > 22_R_57_24_21_23 > ZINC04393143-3714 $$$$ ZINC04393646 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.5289 5.8646 -2.7525 C 0 0 0 0 0 0 -1.6685 3.6928 -3.5399 C 0 0 0 0 0 0 -0.1011 5.3577 -2.6085 C 0 0 0 0 0 0 0.1990 6.2054 -1.3708 C 0 0 0 0 0 0 0.1825 5.7101 -0.1081 C 0 0 0 0 0 0 0.5464 6.5753 1.0366 C 0 0 0 0 0 0 0.7894 6.0229 2.3166 C 0 0 0 0 0 0 1.1549 6.8393 3.4032 C 0 0 0 0 0 0 1.2753 8.2311 3.2190 C 0 0 0 0 0 0 1.0449 8.7942 1.9513 C 0 0 0 0 0 0 0.6861 7.9728 0.8626 C 0 0 0 0 0 0 0.4203 8.6111 -0.4861 C 0 0 0 0 0 0 0.5824 7.6486 -1.6750 C 0 0 0 0 0 0 1.3651 6.2605 4.6285 O 0 0 0 0 0 0 2.5501 6.5229 5.2670 C 0 0 0 0 0 0 3.7874 6.2029 4.6669 C 0 0 0 0 0 0 4.9931 6.4755 5.3427 C 0 0 0 0 0 0 4.9658 7.0636 6.6224 C 0 0 0 0 0 0 3.7326 7.3764 7.2268 C 0 0 0 0 0 0 2.5273 7.1038 6.5505 C 0 0 0 0 0 0 -0.2086 4.3090 0.1227 C 0 0 0 0 0 0 -1.4817 4.0300 0.6623 C 0 0 0 0 0 0 -1.8972 2.6938 0.8165 C 0 0 0 0 0 0 -1.0409 1.6421 0.4371 C 0 0 0 0 0 0 0.2437 1.9213 -0.0664 C 0 0 0 0 0 0 0.6687 3.2560 -0.2130 C 0 0 0 0 0 0 1.0565 0.8922 -0.4319 O 0 0 0 0 0 0 -2.4505 6.3582 -3.7227 H 0 0 0 0 0 0 -3.5280 5.4327 -2.6741 H 0 0 0 0 0 0 -2.4476 6.6285 -1.9775 H 0 0 0 0 0 0 -0.9591 2.8901 -3.3293 H 0 0 0 0 0 0 -2.6700 3.2677 -3.4541 H 0 0 0 0 0 0 -1.5231 4.0129 -4.5731 H 0 0 0 0 0 0 0.0649 5.9330 -3.5213 H 0 0 0 0 0 0 0.6230 4.5424 -2.6429 H 0 0 0 0 0 0 0.7048 4.9604 2.4911 H 0 0 0 0 0 0 1.5473 8.8658 4.0507 H 0 0 0 0 0 0 1.1423 9.8631 1.8238 H 0 0 0 0 0 0 1.0641 9.4820 -0.6212 H 0 0 0 0 0 0 -0.6027 8.9889 -0.4613 H 0 0 0 0 0 0 1.6307 7.6352 -1.9778 H 0 0 0 0 0 0 0.0207 8.0376 -2.5251 H 0 0 0 0 0 0 3.8115 5.7492 3.6875 H 0 0 0 0 0 0 5.9392 6.2318 4.8816 H 0 0 0 0 0 0 5.8903 7.2714 7.1425 H 0 0 0 0 0 0 3.7108 7.8230 8.2105 H 0 0 0 0 0 0 1.5820 7.3408 7.0163 H 0 0 0 0 0 0 -2.1386 4.8345 0.9669 H 0 0 0 0 0 0 -2.8681 2.4692 1.2369 H 0 0 0 0 0 0 -1.3606 0.6154 0.5568 H 0 0 0 0 0 0 1.6549 3.4746 -0.5982 H 0 0 0 0 0 0 1.9849 1.0535 -0.3403 H 0 0 0 0 0 0 -1.4877 4.8197 -2.5944 N 0 3 0 0 0 0 -1.6099 4.4216 -1.6695 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 53 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 53 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04393646 > 44.9267 > 8.4086e-05 > 1 > ZINC04393646-3715 $$$$ ZINC04393832 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.7336 -0.1129 -1.8743 C 0 0 0 0 0 0 -6.4016 -0.2103 -3.3654 C 0 0 0 0 0 0 -5.0926 0.2914 -3.5852 O 0 0 0 0 0 0 -4.5981 0.3123 -4.8276 C 0 0 0 0 0 0 -5.1762 -0.0789 -5.8400 O 0 0 0 0 0 0 -3.1750 0.8853 -4.8908 C 0 0 2 0 0 0 -2.5718 0.2831 -4.2099 H 0 0 0 0 0 0 -3.1375 2.3516 -4.4147 C 0 0 0 0 0 0 -1.7143 2.9179 -4.5279 C 0 0 0 0 0 0 -1.1584 2.7563 -5.9532 C 0 0 0 0 0 0 -2.5834 0.7668 -6.3145 C 0 0 0 0 0 0 -0.5289 1.0829 -7.6825 C 0 0 0 0 0 0 0.0756 -0.3320 -7.6714 C 0 0 1 0 0 0 -0.7090 -1.0825 -7.7874 H 0 0 0 0 0 0 1.1420 -0.5470 -8.7542 C 0 0 0 0 0 0 1.4407 -1.9331 -8.7466 O 0 0 0 0 0 0 2.3758 -2.4067 -9.6413 C 0 0 0 0 0 0 3.0789 -1.5945 -10.5666 C 0 0 0 0 0 0 4.0201 -2.1655 -11.4453 C 0 0 0 0 0 0 4.2723 -3.5507 -11.4135 C 0 0 0 0 0 0 5.2139 -4.1254 -12.2920 C 0 0 0 0 0 0 5.4599 -5.5118 -12.2538 C 0 0 0 0 0 0 4.7660 -6.3267 -11.3384 C 0 0 0 0 0 0 3.8245 -5.7572 -10.4589 C 0 0 0 0 0 0 3.5746 -4.3694 -10.4931 C 0 0 0 0 0 0 2.6341 -3.7922 -9.6162 C 0 0 0 0 0 0 0.6867 -0.4857 -6.4023 O 0 0 0 0 0 0 -6.0334 -0.6958 -1.2755 H 0 0 0 0 0 0 -6.6949 0.9202 -1.5283 H 0 0 0 0 0 0 -7.7363 -0.4923 -1.6758 H 0 0 0 0 0 0 -7.1231 0.3638 -3.9490 H 0 0 0 0 0 0 -6.4629 -1.2479 -3.6975 H 0 0 0 0 0 0 -3.8276 2.9571 -5.0060 H 0 0 0 0 0 0 -3.4790 2.4257 -3.3800 H 0 0 0 0 0 0 -1.7132 3.9724 -4.2454 H 0 0 0 0 0 0 -1.0605 2.4147 -3.8130 H 0 0 0 0 0 0 -1.7252 3.3769 -6.6501 H 0 0 0 0 0 0 -0.1283 3.1171 -5.9743 H 0 0 0 0 0 0 -2.5664 -0.2843 -6.6075 H 0 0 0 0 0 0 -3.2252 1.2802 -7.0342 H 0 0 0 0 0 0 -1.2028 1.2273 -8.5291 H 0 0 0 0 0 0 0.2849 1.7996 -7.8094 H 0 0 0 0 0 0 0.7431 -0.2647 -9.7304 H 0 0 0 0 0 0 2.0306 0.0562 -8.5577 H 0 0 0 0 0 0 2.9209 -0.5295 -10.6286 H 0 0 0 0 0 0 4.5495 -1.5356 -12.1455 H 0 0 0 0 0 0 5.7518 -3.5097 -12.9983 H 0 0 0 0 0 0 6.1818 -5.9509 -12.9276 H 0 0 0 0 0 0 4.9566 -7.3901 -11.3113 H 0 0 0 0 0 0 3.2983 -6.3923 -9.7612 H 0 0 0 0 0 0 2.1025 -4.4188 -8.9153 H 0 0 0 0 0 0 1.2362 -1.2661 -6.4494 H 0 0 0 0 0 0 -1.2110 1.3363 -6.3890 N 0 3 1 0 0 0 -0.6202 0.7965 -5.7580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 53 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04393832 > 6_R_4_11_8_7 > 13_S_27_15_12_14 > 53_S_12_11_10_54 > 30.3959 > 6.70817e-05 > 1 > 6_R_4_11_8_7 > 13_S_27_15_12_14 > 53_S_12_11_10_54 > 6_R_4_11_8_7 > 13_S_27_15_12_14 > 53_S_12_11_10_54 > ZINC04393832-3716 $$$$ ZINC04394276 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -10.6618 -1.5160 -0.1599 C 0 0 0 0 0 0 -9.6351 -0.7602 0.6895 C 0 0 0 0 0 0 -9.6031 -1.2970 2.1298 C 0 0 0 0 0 0 -8.3703 -0.9552 0.0642 O 0 0 0 0 0 0 -7.3257 -0.0940 0.3284 C 0 0 0 0 0 0 -7.3980 1.0333 1.1835 C 0 0 0 0 0 0 -6.2685 1.8515 1.3833 C 0 0 0 0 0 0 -5.0448 1.5592 0.7448 C 0 0 0 0 0 0 -4.9769 0.4466 -0.1251 C 0 0 0 0 0 0 -6.1074 -0.3701 -0.3222 C 0 0 0 0 0 0 -3.8575 2.4521 0.9638 C 0 0 0 0 0 0 -4.0051 3.6578 1.1501 O 0 0 0 0 0 0 -2.6740 1.8146 0.9895 N 0 0 0 0 0 0 -1.3761 2.3668 1.1617 C 0 0 0 0 0 0 -1.1356 3.5446 1.9068 C 0 0 0 0 0 0 0.1724 4.0389 2.0560 C 0 0 0 0 0 0 1.2594 3.3608 1.4718 C 0 0 0 0 0 0 1.0329 2.1721 0.7358 C 0 0 0 0 0 0 -0.2824 1.6788 0.5940 C 0 0 0 0 0 0 2.1910 1.4064 0.1094 C 0 0 0 0 0 0 3.7475 2.9199 1.2495 C 0 0 0 0 0 0 2.6572 3.9399 1.6055 C 0 0 0 0 0 0 4.5538 1.4953 -0.6037 C 0 0 0 0 0 0 -10.4290 -2.5800 -0.2087 H 0 0 0 0 0 0 -11.6673 -1.4104 0.2481 H 0 0 0 0 0 0 -10.6770 -1.1334 -1.1808 H 0 0 0 0 0 0 -9.9209 0.2920 0.6774 H 0 0 0 0 0 0 -10.5751 -1.1847 2.6105 H 0 0 0 0 0 0 -9.3444 -2.3560 2.1459 H 0 0 0 0 0 0 -8.8721 -0.7732 2.7444 H 0 0 0 0 0 0 -8.3076 1.2971 1.7000 H 0 0 0 0 0 0 -6.3434 2.7124 2.0337 H 0 0 0 0 0 0 -4.0705 0.2144 -0.6632 H 0 0 0 0 0 0 -6.0496 -1.2185 -0.9887 H 0 0 0 0 0 0 -2.7367 0.8267 0.8071 H 0 0 0 0 0 0 -1.9454 4.0856 2.3767 H 0 0 0 0 0 0 0.3260 4.9491 2.6199 H 0 0 0 0 0 0 -0.4585 0.7691 0.0370 H 0 0 0 0 0 0 2.3993 0.5317 0.7287 H 0 0 0 0 0 0 1.8877 1.0396 -0.8731 H 0 0 0 0 0 0 4.7095 3.4308 1.1798 H 0 0 0 0 0 0 3.8421 2.1772 2.0445 H 0 0 0 0 0 0 2.7260 4.8138 0.9553 H 0 0 0 0 0 0 2.8057 4.3027 2.6246 H 0 0 0 0 0 0 4.8759 0.6888 0.0577 H 0 0 0 0 0 0 4.2865 1.0564 -1.5665 H 0 0 0 0 0 0 5.4067 2.1551 -0.7715 H 0 0 0 0 0 0 3.4113 2.2417 -0.0261 N 0 3 1 0 0 0 3.1702 2.9748 -0.6800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 48 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04394276 > 48_R_20_21_23_49 > 35.5953 > 8.46075e-05 > 1 > 48_R_20_21_23_49 > 48_R_20_21_23_49 > ZINC04394276-3717 $$$$ ZINC04394279 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.0998 -2.6385 0.3657 C 0 0 0 0 0 0 8.4205 -1.3724 -0.4447 C 0 0 0 0 0 0 8.8575 -1.7161 -1.8772 C 0 0 0 0 0 0 7.2414 -0.3902 -0.4420 C 0 0 0 0 0 0 6.0148 -0.8114 -1.0054 C 0 0 0 0 0 0 4.8965 0.0426 -1.0358 C 0 0 0 0 0 0 4.9806 1.3425 -0.4910 C 0 0 0 0 0 0 6.2064 1.7768 0.0543 C 0 0 0 0 0 0 7.3326 0.9273 0.0897 C 0 0 0 0 0 0 8.5563 1.4561 0.6807 C 0 0 0 0 0 0 9.5265 1.8746 1.1508 N 0 0 0 0 0 0 3.8100 2.2810 -0.5241 C 0 0 0 0 0 0 3.9838 3.4866 -0.6816 O 0 0 0 0 0 0 2.6162 1.6982 -0.3141 N 0 0 0 0 0 0 1.3255 2.2952 -0.2843 C 0 0 0 0 0 0 1.1105 3.6587 0.0263 C 0 0 0 0 0 0 -0.1917 4.1884 0.0508 C 0 0 0 0 0 0 -1.2993 3.3658 -0.2295 C 0 0 0 0 0 0 -1.0999 1.9955 -0.5257 C 0 0 0 0 0 0 0.2104 1.4691 -0.5440 C 0 0 0 0 0 0 -2.2769 1.0862 -0.8559 C 0 0 0 0 0 0 -3.7332 3.0614 -0.8681 C 0 0 0 0 0 0 -2.6980 3.9545 -0.1712 C 0 0 0 0 0 0 -4.7289 0.8004 -0.7837 C 0 0 0 0 0 0 7.2715 -3.2021 -0.0631 H 0 0 0 0 0 0 8.9623 -3.3047 0.4058 H 0 0 0 0 0 0 7.8357 -2.3866 1.3933 H 0 0 0 0 0 0 9.2907 -0.9264 0.0348 H 0 0 0 0 0 0 8.0696 -2.2203 -2.4366 H 0 0 0 0 0 0 9.1312 -0.8151 -2.4274 H 0 0 0 0 0 0 9.7287 -2.3721 -1.8740 H 0 0 0 0 0 0 5.9308 -1.8011 -1.4308 H 0 0 0 0 0 0 3.9862 -0.3081 -1.4992 H 0 0 0 0 0 0 6.2822 2.7809 0.4517 H 0 0 0 0 0 0 2.6630 0.6981 -0.2124 H 0 0 0 0 0 0 1.9329 4.3210 0.2580 H 0 0 0 0 0 0 -0.3259 5.2344 0.2916 H 0 0 0 0 0 0 0.3660 0.4255 -0.7792 H 0 0 0 0 0 0 -2.1244 0.1156 -0.3802 H 0 0 0 0 0 0 -2.2854 0.9173 -1.9346 H 0 0 0 0 0 0 -4.7356 3.4333 -0.6484 H 0 0 0 0 0 0 -3.6077 3.1145 -1.9517 H 0 0 0 0 0 0 -2.9630 4.1002 0.8774 H 0 0 0 0 0 0 -2.6952 4.9461 -0.6283 H 0 0 0 0 0 0 -4.8418 0.7290 -1.8672 H 0 0 0 0 0 0 -4.6053 -0.2098 -0.3896 H 0 0 0 0 0 0 -5.6582 1.1992 -0.3735 H 0 0 0 0 0 0 -3.5763 1.6570 -0.4176 N 0 3 1 0 0 0 -3.5356 1.6891 0.5923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 3 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 48 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04394279 > 48_R_21_22_24_49 > 42.369 > 0.000101923 > 1 > 48_R_21_22_24_49 > 48_R_21_22_24_49 > ZINC04394279-3718 $$$$ ZINC04398801 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 12.2289 0.4846 8.7287 C 0 0 0 0 0 0 11.1923 0.2264 9.6467 C 0 0 0 0 0 0 9.8817 -0.0023 9.1841 C 0 0 0 0 0 0 9.6047 0.0249 7.8014 C 0 0 0 0 0 0 10.6437 0.2874 6.8843 C 0 0 0 0 0 0 11.9540 0.5160 7.3477 C 0 0 0 0 0 0 8.1939 -0.2153 7.3037 C 0 0 0 0 0 0 7.3933 1.0959 7.2039 C 0 0 0 0 0 0 6.0116 0.8637 6.7167 N 0 0 0 0 0 0 5.8001 0.8923 5.3646 C 0 0 0 0 0 0 6.7329 1.0699 4.5726 O 0 0 0 0 0 0 4.4137 0.6955 4.9238 C 0 0 0 0 0 0 4.1416 0.7418 3.5931 C 0 0 0 0 0 0 2.9200 0.5954 2.9525 N 0 0 0 0 0 0 2.8650 0.5871 1.5483 N 0 0 0 0 0 0 2.2066 1.8499 1.1613 C 0 0 0 0 0 0 1.6072 1.8695 -0.2538 C 0 0 0 0 0 0 0.1526 1.3659 -0.2788 C 0 0 0 0 0 0 -0.0024 -0.1466 -0.0474 C 0 0 0 0 0 0 0.6515 -0.6646 1.2464 C 0 0 0 0 0 0 2.1895 -0.6662 1.1616 C 0 0 0 0 0 0 3.4369 0.4577 6.0162 C 0 0 0 0 0 0 3.7132 0.4143 7.2469 N 0 0 0 0 0 0 5.0372 0.6063 7.6511 C 0 0 0 0 0 0 5.3128 0.5377 8.8477 O 0 0 0 0 0 0 2.1341 0.2692 5.6078 O 0 0 0 0 0 0 13.2338 0.6609 9.0838 H 0 0 0 0 0 0 11.4013 0.2053 10.7063 H 0 0 0 0 0 0 9.0891 -0.1949 9.8932 H 0 0 0 0 0 0 10.4373 0.3177 5.8238 H 0 0 0 0 0 0 12.7476 0.7171 6.6429 H 0 0 0 0 0 0 7.6969 -0.9147 7.9777 H 0 0 0 0 0 0 8.2426 -0.7069 6.3309 H 0 0 0 0 0 0 7.9266 1.7991 6.5612 H 0 0 0 0 0 0 7.3915 1.5949 8.1750 H 0 0 0 0 0 0 4.9425 0.9249 2.8873 H 0 0 0 0 0 0 2.0841 0.3784 3.4871 H 0 0 0 0 0 0 1.4230 2.1060 1.8770 H 0 0 0 0 0 0 2.9533 2.6414 1.2416 H 0 0 0 0 0 0 2.2339 1.3194 -0.9569 H 0 0 0 0 0 0 1.6071 2.9026 -0.6032 H 0 0 0 0 0 0 -0.2880 1.6128 -1.2456 H 0 0 0 0 0 0 -0.4359 1.9116 0.4598 H 0 0 0 0 0 0 -1.0668 -0.3840 -0.0242 H 0 0 0 0 0 0 0.4006 -0.6898 -0.9033 H 0 0 0 0 0 0 0.2945 -0.1158 2.1181 H 0 0 0 0 0 0 0.3252 -1.6950 1.3910 H 0 0 0 0 0 0 2.5961 -1.4836 1.7606 H 0 0 0 0 0 0 2.4849 -0.9025 0.1385 H 0 0 0 0 0 0 1.6596 0.1368 6.4163 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 50 1 0 0 0 M END > ZINC04398801 > 23.0497 > 7.34207e-05 > 1 > ZINC04398801-3719 $$$$ ZINC04401031 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.9023 5.5655 0.2367 C 0 0 0 0 0 0 -2.2717 4.1138 0.3031 C 0 0 0 0 0 0 -3.3896 3.7511 -0.2270 N 0 0 0 0 0 0 -3.7410 2.4416 -0.2128 N 0 0 0 0 0 0 -4.8858 1.9595 -0.7145 C 0 0 0 0 0 0 -5.7682 2.6522 -1.2178 O 0 0 0 0 0 0 -5.0795 0.4766 -0.5694 C 0 0 0 0 0 0 -4.0039 -0.4254 -0.7389 C 0 0 0 0 0 0 -4.2204 -1.8151 -0.6498 C 0 0 0 0 0 0 -5.5155 -2.3168 -0.3954 C 0 0 0 0 0 0 -6.5872 -1.4181 -0.2109 C 0 0 0 0 0 0 -6.3700 -0.0314 -0.3098 C 0 0 0 0 0 0 -5.7586 -3.8129 -0.3441 C 0 0 0 0 0 0 -7.2261 -3.9936 -2.3472 C 0 0 0 0 0 0 -7.3346 -4.5790 -3.7664 C 0 0 0 0 0 0 -7.1540 -5.9866 -3.6952 O 0 0 0 0 0 0 -5.8717 -6.3576 -3.2104 C 0 0 0 0 0 0 -5.7152 -5.8328 -1.7710 C 0 0 0 0 0 0 -1.3510 3.2065 0.9587 C 0 0 0 0 0 0 -0.0509 2.9374 0.6145 C 0 0 0 0 0 0 0.5794 2.0098 1.4963 C 0 0 0 0 0 0 -0.2465 1.5923 2.5077 C 0 0 0 0 0 0 -1.8175 2.3399 2.4045 S 0 0 0 0 0 0 -1.4459 5.8027 -0.7242 H 0 0 0 0 0 0 -2.7816 6.1997 0.3568 H 0 0 0 0 0 0 -1.1948 5.8304 1.0229 H 0 0 0 0 0 0 -3.0865 1.8253 0.2433 H 0 0 0 0 0 0 -3.0110 -0.0556 -0.9568 H 0 0 0 0 0 0 -3.3812 -2.4836 -0.7830 H 0 0 0 0 0 0 -7.5866 -1.7767 -0.0064 H 0 0 0 0 0 0 -7.1980 0.6556 -0.1881 H 0 0 0 0 0 0 -4.8992 -4.2752 0.1455 H 0 0 0 0 0 0 -6.6261 -4.0406 0.2788 H 0 0 0 0 0 0 -8.0552 -4.3576 -1.7373 H 0 0 0 0 0 0 -7.3301 -2.9092 -2.4056 H 0 0 0 0 0 0 -6.5982 -4.1335 -4.4376 H 0 0 0 0 0 0 -8.3180 -4.3674 -4.1883 H 0 0 0 0 0 0 -5.0898 -5.9670 -3.8642 H 0 0 0 0 0 0 -5.7868 -7.4450 -3.2277 H 0 0 0 0 0 0 -4.7204 -6.0832 -1.3980 H 0 0 0 0 0 0 -6.4327 -6.3359 -1.1195 H 0 0 0 0 0 0 0.4650 3.3729 -0.2298 H 0 0 0 0 0 0 1.6058 1.6962 1.3650 H 0 0 0 0 0 0 -0.0223 0.9138 3.3198 H 0 0 0 0 0 0 -5.9312 -4.3637 -1.7128 N 0 3 0 0 0 0 -5.2033 -3.9301 -2.2653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 45 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04401031 > 45.5328 > 6.0809e-05 > 1 > ZINC04401031-3720 $$$$ ZINC04403766 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.7178 -2.0941 1.1438 C 0 0 0 0 0 0 -0.0254 -0.0589 -0.0433 C 0 0 0 0 0 0 -0.0123 1.4745 0.0182 C 0 0 0 0 0 0 1.3984 2.0291 0.0071 C 0 0 0 0 0 0 2.4973 1.2218 0.3680 C 0 0 0 0 0 0 3.7910 1.8079 0.3674 C 0 0 0 0 0 0 3.9108 3.1762 0.0185 C 0 0 0 0 0 0 2.7362 3.8868 -0.3165 C 0 0 0 0 0 0 1.5087 3.3233 -0.3182 N 0 0 0 0 0 0 2.7457 5.5992 -0.7667 S 0 0 0 0 0 0 1.0374 6.0723 -1.1531 C 0 0 0 0 0 0 0.9921 7.5329 -1.5550 C 0 0 0 0 0 0 0.7966 8.5315 -0.5776 C 0 0 0 0 0 0 0.7575 9.8891 -0.9513 C 0 0 0 0 0 0 0.9167 10.2530 -2.3023 C 0 0 0 0 0 0 1.1185 9.2594 -3.2796 C 0 0 0 0 0 0 1.1577 7.9016 -2.9068 C 0 0 0 0 0 0 5.2178 3.8282 0.0023 C 0 0 0 0 0 0 6.2561 4.3358 -0.0073 N 0 0 0 0 0 0 4.9620 0.9835 0.7204 C 0 0 0 0 0 0 5.4548 0.9667 2.0433 C 0 0 0 0 0 0 6.5584 0.1616 2.3861 C 0 0 0 0 0 0 7.1795 -0.6347 1.4060 C 0 0 0 0 0 0 6.6994 -0.6210 0.0832 C 0 0 0 0 0 0 5.5957 0.1854 -0.2565 C 0 0 0 0 0 0 2.3067 -0.2570 0.7179 C 0 0 0 0 0 0 0.9553 -2.6317 0.2238 H 0 0 0 0 0 0 1.3683 -2.4749 1.9333 H 0 0 0 0 0 0 -0.3091 -2.3381 1.4211 H 0 0 0 0 0 0 -1.0452 -0.4164 0.1083 H 0 0 0 0 0 0 0.2823 -0.3932 -1.0364 H 0 0 0 0 0 0 -0.5720 1.8861 -0.8242 H 0 0 0 0 0 0 -0.5115 1.8283 0.9216 H 0 0 0 0 0 0 0.6574 5.4477 -1.9619 H 0 0 0 0 0 0 0.4029 5.9017 -0.2830 H 0 0 0 0 0 0 0.6821 8.2620 0.4622 H 0 0 0 0 0 0 0.6098 10.6531 -0.2015 H 0 0 0 0 0 0 0.8899 11.2948 -2.5883 H 0 0 0 0 0 0 1.2477 9.5405 -4.3150 H 0 0 0 0 0 0 1.3216 7.1466 -3.6619 H 0 0 0 0 0 0 4.9964 1.5865 2.8010 H 0 0 0 0 0 0 6.9407 0.1652 3.3977 H 0 0 0 0 0 0 8.0359 -1.2423 1.6652 H 0 0 0 0 0 0 7.1903 -1.2182 -0.6729 H 0 0 0 0 0 0 5.2468 0.2011 -1.2794 H 0 0 0 0 0 0 2.8988 -0.5087 1.6000 H 0 0 0 0 0 0 2.7019 -0.8503 -0.1096 H 0 0 0 0 0 0 0.8904 -0.6310 0.9752 N 0 3 2 0 0 0 0.6390 -0.2155 1.8633 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 3 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04403766 > 48_R_26_2_1_49 > 17.7805 > 0.000165657 > 1 > 48_R_26_2_1_49 > 48_R_26_2_1_49 > ZINC04403766-3721 $$$$ ZINC04408494 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -3.0774 -1.2569 -2.4658 C 0 0 0 0 0 0 -2.1162 -2.1705 -3.2121 C 0 0 0 0 0 0 -2.5274 -2.7018 -4.4532 C 0 0 0 0 0 0 -1.6879 -3.5689 -5.1752 C 0 0 0 0 0 0 -0.4285 -3.9186 -4.6594 C 0 0 0 0 0 0 -0.0061 -3.3939 -3.4249 C 0 0 0 0 0 0 -0.8372 -2.5123 -2.6975 C 0 0 0 0 0 0 -0.3284 -1.9377 -1.3858 C 0 0 0 0 0 0 -0.1971 0.2893 -0.3183 C 0 0 0 0 0 0 -0.3474 1.7480 -0.5914 C 0 0 0 0 0 0 -1.3999 2.5302 -0.9778 C 0 0 0 0 0 0 -0.8826 3.8487 -1.1107 C 0 0 0 0 0 0 0.4451 3.7870 -0.7908 C 0 0 0 0 0 0 0.7772 2.5046 -0.4542 O 0 0 0 0 0 0 1.4775 4.8429 -0.7873 C 0 0 0 0 0 0 1.2134 5.9794 -1.1670 O 0 0 0 0 0 0 2.6898 4.4648 -0.3616 N 0 0 0 0 0 0 3.8692 5.3218 -0.2969 C 0 0 0 0 0 0 3.9829 5.9639 1.0934 C 0 0 0 0 0 0 5.1191 4.5032 -0.6484 C 0 0 0 0 0 0 1.3246 -0.3024 -2.2860 C 0 0 0 0 0 0 2.5653 -0.1592 -1.3682 C 0 0 0 0 0 0 3.8566 -0.0319 -2.1922 C 0 0 0 0 0 0 3.7640 1.1285 -3.1954 C 0 0 0 0 0 0 2.5522 0.9621 -4.1251 C 0 0 0 0 0 0 1.2453 0.8402 -3.3251 C 0 0 0 0 0 0 -2.7175 -0.2289 -2.4472 H 0 0 0 0 0 0 -4.0552 -1.2451 -2.9510 H 0 0 0 0 0 0 -3.2408 -1.6015 -1.4445 H 0 0 0 0 0 0 -3.4979 -2.4574 -4.8641 H 0 0 0 0 0 0 -2.0159 -3.9750 -6.1225 H 0 0 0 0 0 0 0.2095 -4.5944 -5.2127 H 0 0 0 0 0 0 0.9657 -3.6825 -3.0486 H 0 0 0 0 0 0 0.5323 -2.5008 -1.0197 H 0 0 0 0 0 0 -1.1101 -2.0802 -0.6389 H 0 0 0 0 0 0 0.5889 0.1096 0.4161 H 0 0 0 0 0 0 -1.1190 -0.0377 0.1646 H 0 0 0 0 0 0 -2.4185 2.2114 -1.1518 H 0 0 0 0 0 0 -1.4046 4.7488 -1.4085 H 0 0 0 0 0 0 2.7818 3.5126 -0.0502 H 0 0 0 0 0 0 3.7772 6.1216 -1.0362 H 0 0 0 0 0 0 4.0822 5.2155 1.8800 H 0 0 0 0 0 0 4.8516 6.6212 1.1503 H 0 0 0 0 0 0 3.1053 6.5719 1.3183 H 0 0 0 0 0 0 5.0441 4.0763 -1.6491 H 0 0 0 0 0 0 6.0103 5.1322 -0.6333 H 0 0 0 0 0 0 5.2819 3.6876 0.0567 H 0 0 0 0 0 0 1.5049 -1.1946 -2.8866 H 0 0 0 0 0 0 2.4935 0.7229 -0.7339 H 0 0 0 0 0 0 2.6522 -1.0179 -0.7009 H 0 0 0 0 0 0 4.0530 -0.9626 -2.7273 H 0 0 0 0 0 0 4.7098 0.1219 -1.5293 H 0 0 0 0 0 0 4.6797 1.1809 -3.7874 H 0 0 0 0 0 0 3.6941 2.0785 -2.6624 H 0 0 0 0 0 0 2.6900 0.0794 -4.7522 H 0 0 0 0 0 0 2.4924 1.8113 -4.8083 H 0 0 0 0 0 0 0.4210 0.6666 -4.0191 H 0 0 0 0 0 0 1.0499 1.8017 -2.8554 H 0 0 0 0 0 0 0.0261 -0.5053 -1.5602 N 0 3 1 0 0 0 -0.6781 -0.1804 -2.2078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 59 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 59 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC04408494 > 59_S_21_9_8_60 > 31.0501 > 8.14155e-05 > 1 > 59_S_21_9_8_60 > 59_S_21_9_8_60 > ZINC04408494-3722 $$$$ ZINC04408662 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.9275 5.5091 1.0253 C 0 0 0 0 0 0 1.5067 5.1372 1.4655 C 0 0 0 0 0 0 0.7283 4.6024 0.3591 N 0 0 0 0 0 0 -0.1411 5.2558 -0.5690 C 0 0 0 0 0 0 -0.6334 4.3458 -1.5058 C 0 0 0 0 0 0 -0.0662 3.1395 -1.0630 C 0 0 0 0 0 0 0.6996 3.2851 -0.0195 C 0 0 0 0 0 0 1.2607 2.1256 0.3737 O 0 0 0 0 0 0 0.7469 1.2239 -0.5738 C 0 0 0 0 0 0 -0.0949 1.8089 -1.5139 C 0 0 0 0 0 0 -0.3673 6.7215 -0.5040 C 0 0 0 0 0 0 0.5571 7.4822 -0.2298 O 0 0 0 0 0 0 -1.6182 7.1991 -0.7222 N 0 0 0 0 0 0 -2.8560 6.4522 -0.4588 C 0 0 0 0 0 0 -3.5535 7.0100 0.7993 C 0 0 0 0 0 0 -2.5051 9.2169 0.3758 C 0 0 0 0 0 0 -1.8593 8.6369 -0.8928 C 0 0 0 0 0 0 -4.3964 9.0497 1.9487 C 0 0 0 0 0 0 -5.8181 8.5451 2.1092 C 0 0 0 0 0 0 -6.2231 7.7390 3.1076 C 0 0 0 0 0 0 -7.5850 7.2149 3.3086 C 0 0 0 0 0 0 -8.6777 7.5884 2.4898 C 0 0 0 0 0 0 -9.9586 7.0474 2.7156 C 0 0 0 0 0 0 -10.1630 6.1263 3.7590 C 0 0 0 0 0 0 -9.0840 5.7475 4.5780 C 0 0 0 0 0 0 -7.8038 6.2889 4.3524 C 0 0 0 0 0 0 3.4546 4.6398 0.6304 H 0 0 0 0 0 0 2.9171 6.2725 0.2472 H 0 0 0 0 0 0 3.5072 5.8962 1.8632 H 0 0 0 0 0 0 0.9958 5.9967 1.8980 H 0 0 0 0 0 0 1.5528 4.3783 2.2480 H 0 0 0 0 0 0 -1.2762 4.5333 -2.3533 H 0 0 0 0 0 0 1.0919 0.2088 -0.4360 H 0 0 0 0 0 0 -0.6049 1.3507 -2.3486 H 0 0 0 0 0 0 -3.5079 6.5340 -1.3300 H 0 0 0 0 0 0 -2.6980 5.3840 -0.3117 H 0 0 0 0 0 0 -2.9548 6.7667 1.6796 H 0 0 0 0 0 0 -4.5106 6.5015 0.9283 H 0 0 0 0 0 0 -1.7948 9.1618 1.2040 H 0 0 0 0 0 0 -2.7225 10.2753 0.2211 H 0 0 0 0 0 0 -0.9461 9.1874 -1.1327 H 0 0 0 0 0 0 -2.5111 8.7829 -1.7556 H 0 0 0 0 0 0 -3.8038 8.8114 2.8346 H 0 0 0 0 0 0 -4.4407 10.1387 1.8853 H 0 0 0 0 0 0 -6.5231 8.8719 1.3587 H 0 0 0 0 0 0 -5.4998 7.4337 3.8517 H 0 0 0 0 0 0 -8.5666 8.2968 1.6845 H 0 0 0 0 0 0 -10.7900 7.3409 2.0902 H 0 0 0 0 0 0 -11.1468 5.7131 3.9335 H 0 0 0 0 0 0 -9.2405 5.0418 5.3817 H 0 0 0 0 0 0 -6.9913 5.9831 4.9958 H 0 0 0 0 0 0 -3.7516 8.4873 0.7329 N 0 3 0 0 0 0 -4.3932 8.6524 -0.0305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 52 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04408662 > 97.9082 > 0.000102515 > 1 > ZINC04408662-3723 $$$$ ZINC04408961 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.9842 6.7352 3.8402 C 0 0 0 0 0 0 1.4648 7.3412 2.6647 C 0 0 0 0 0 0 2.6085 6.8288 2.0227 C 0 0 0 0 0 0 3.2787 5.7032 2.5501 C 0 0 0 0 0 0 2.7856 5.0947 3.7275 C 0 0 0 0 0 0 1.6464 5.6135 4.3722 C 0 0 0 0 0 0 4.5109 5.1586 1.8433 C 0 0 1 0 0 0 4.7677 5.8470 1.0353 H 0 0 0 0 0 0 5.7570 4.9786 2.7121 C 0 0 0 0 0 0 6.5848 3.9158 1.9699 C 0 0 0 0 0 0 4.3180 3.7712 1.2384 C 0 0 0 0 0 0 5.8237 1.8233 0.8349 C 0 0 0 0 0 0 5.2231 1.2962 -0.4791 C 0 0 0 0 0 0 5.0119 -0.2071 -0.4325 C 0 0 0 0 0 0 3.8180 -0.8238 -0.2891 C 0 0 0 0 0 0 2.5703 -0.0697 -0.1120 C 0 0 0 0 0 0 1.5843 -0.0644 -1.1199 C 0 0 0 0 0 0 0.4159 0.7071 -0.9638 C 0 0 0 0 0 0 0.2237 1.4784 0.1982 C 0 0 0 0 0 0 1.2145 1.4790 1.2133 C 0 0 0 0 0 0 2.3620 0.6797 1.0647 C 0 0 0 0 0 0 1.0878 2.2500 2.3462 O 0 0 0 0 0 0 0.0644 3.2415 2.2787 C 0 0 0 0 0 0 -1.2064 2.6487 1.6498 C 0 0 0 0 0 0 -0.9216 2.2282 0.3205 O 0 0 0 0 0 0 3.6499 -2.1978 -0.2375 N 0 0 0 0 0 0 4.8027 -2.9917 -0.1020 O 0 0 0 0 0 0 0.1101 7.1342 4.3360 H 0 0 0 0 0 0 0.9570 8.2056 2.2597 H 0 0 0 0 0 0 2.9618 7.3161 1.1249 H 0 0 0 0 0 0 3.2678 4.2279 4.1547 H 0 0 0 0 0 0 1.2764 5.1503 5.2763 H 0 0 0 0 0 0 5.4939 4.5932 3.6979 H 0 0 0 0 0 0 6.2962 5.9144 2.8691 H 0 0 0 0 0 0 6.9718 3.1809 2.6791 H 0 0 0 0 0 0 7.4434 4.3664 1.4691 H 0 0 0 0 0 0 3.6833 3.7932 0.3511 H 0 0 0 0 0 0 3.8415 3.1129 1.9673 H 0 0 0 0 0 0 5.3554 1.3450 1.6973 H 0 0 0 0 0 0 6.8780 1.5414 0.8698 H 0 0 0 0 0 0 5.8797 1.5224 -1.3204 H 0 0 0 0 0 0 4.2767 1.7848 -0.7073 H 0 0 0 0 0 0 5.9093 -0.8041 -0.5219 H 0 0 0 0 0 0 1.7278 -0.6409 -2.0231 H 0 0 0 0 0 0 -0.3380 0.7104 -1.7381 H 0 0 0 0 0 0 3.0954 0.6556 1.8552 H 0 0 0 0 0 0 -0.1487 3.5969 3.2867 H 0 0 0 0 0 0 0.4176 4.0986 1.7033 H 0 0 0 0 0 0 -1.5738 1.8050 2.2361 H 0 0 0 0 0 0 -2.0016 3.3941 1.6232 H 0 0 0 0 0 0 2.8186 -2.6168 0.1697 H 0 0 0 0 0 0 4.8959 -3.4739 -0.9144 H 0 0 0 0 0 0 5.6932 3.2970 0.9531 N 0 3 2 0 0 0 5.9617 3.6973 0.0643 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 53 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04408961 > 7_R_11_4_9_8 > 53_S_11_12_10_54 > 60.8522 > 7.06849e-05 > 1 > 7_R_11_4_9_8 > 53_S_11_12_10_54 > 7_R_11_4_9_8 > 53_S_11_12_10_54 > ZINC04408961-3724 $$$$ ZINC04413656 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.1126 3.7021 -1.5433 C 0 0 0 0 0 0 3.6052 3.7641 -0.0983 C 0 0 0 0 0 0 2.1927 4.1000 -0.0451 N 0 0 0 0 0 0 1.1298 3.1917 -0.0650 C 0 0 0 0 0 0 1.1422 1.7833 -0.1451 C 0 0 0 0 0 0 -0.0666 1.0639 -0.1424 C 0 0 0 0 0 0 -1.2913 1.7503 -0.0591 C 0 0 0 0 0 0 -1.3071 3.1561 0.0180 C 0 0 0 0 0 0 -0.1039 3.9002 0.0141 C 0 0 0 0 0 0 0.2264 5.2962 0.0705 C 0 0 0 0 0 0 1.6470 5.3854 0.0264 C 0 0 0 0 0 0 2.2859 6.6417 0.0599 C 0 0 0 0 0 0 1.5250 7.8222 0.1355 C 0 0 0 0 0 0 0.1175 7.7501 0.1793 C 0 0 0 0 0 0 -0.5208 6.4924 0.1512 C 0 0 0 0 0 0 -0.7094 9.0137 0.2245 C 0 0 0 0 0 0 -1.8726 10.6264 -1.2617 C 0 0 0 0 0 0 -2.1812 10.9728 -2.7236 C 0 0 0 0 0 0 -3.1949 12.4732 -2.8468 S 0 0 0 0 0 0 -3.3391 12.5586 -4.6072 C 0 0 0 0 0 0 -2.7966 11.6987 -5.4587 N 0 0 0 0 0 0 -3.1799 12.1743 -6.6974 N 0 0 0 0 0 0 -3.9049 13.2499 -6.5864 N 0 0 0 0 0 0 -4.0167 13.5095 -5.2621 N 0 0 0 0 0 0 -4.7685 14.6509 -4.7829 C 0 0 0 0 0 0 3.9861 4.6601 -2.0477 H 0 0 0 0 0 0 5.1717 3.4453 -1.5733 H 0 0 0 0 0 0 3.5716 2.9482 -2.1163 H 0 0 0 0 0 0 4.1681 4.5014 0.4741 H 0 0 0 0 0 0 3.7608 2.8074 0.4013 H 0 0 0 0 0 0 2.0777 1.2475 -0.2092 H 0 0 0 0 0 0 -0.0537 -0.0151 -0.2023 H 0 0 0 0 0 0 -2.2192 1.1964 -0.0542 H 0 0 0 0 0 0 -2.2536 3.6707 0.0819 H 0 0 0 0 0 0 3.3648 6.6987 0.0293 H 0 0 0 0 0 0 2.0402 8.7723 0.1663 H 0 0 0 0 0 0 -1.5977 6.4142 0.1940 H 0 0 0 0 0 0 -1.6155 8.8412 0.8091 H 0 0 0 0 0 0 -0.1498 9.8078 0.7231 H 0 0 0 0 0 0 -2.8058 10.4844 -0.7131 H 0 0 0 0 0 0 -1.3499 11.4605 -0.7894 H 0 0 0 0 0 0 -1.2573 11.1330 -3.2827 H 0 0 0 0 0 0 -2.7167 10.1535 -3.2074 H 0 0 0 0 0 0 -4.1125 15.3074 -4.2116 H 0 0 0 0 0 0 -5.1869 15.2099 -5.6211 H 0 0 0 0 0 0 -5.5823 14.3104 -4.1428 H 0 0 0 0 0 0 -1.0476 9.4039 -1.1566 N 0 3 0 0 0 0 -1.5348 8.6265 -1.5811 H 0 0 0 0 0 0 -0.1797 9.5332 -1.6581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC04413656 > 13.3856 > 0.00010189 > 1 > ZINC04413656-3725 $$$$ ZINC04413851 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.7976 2.6181 0.3578 C 0 0 0 0 0 0 4.6495 1.6475 0.9196 C 0 0 0 0 0 0 4.4995 0.2913 0.5692 C 0 0 0 0 0 0 3.4962 -0.0990 -0.3431 C 0 0 0 0 0 0 2.6365 0.8753 -0.8938 C 0 0 0 0 0 0 2.7900 2.2317 -0.5473 C 0 0 0 0 0 0 3.3467 -1.5672 -0.7282 C 0 0 0 0 0 0 3.4468 -1.8796 -2.1626 N 0 0 0 0 0 0 3.1093 -3.0706 -2.7193 C 0 0 0 0 0 0 2.9255 -4.2233 -1.9194 C 0 0 0 0 0 0 2.5693 -5.4549 -2.5029 C 0 0 0 0 0 0 2.3867 -5.5509 -3.8944 C 0 0 0 0 0 0 2.5599 -4.4119 -4.7015 C 0 0 0 0 0 0 2.9177 -3.1810 -4.1177 C 0 0 0 0 0 0 4.3007 -1.0075 -2.8688 N 0 0 0 0 0 0 5.6352 -1.0171 -2.7304 C 0 0 0 0 0 0 6.2574 -1.8292 -2.0444 O 0 0 0 0 0 0 6.4308 0.0842 -3.4135 C 0 0 0 0 0 0 7.7294 1.1866 -1.6089 C 0 0 0 0 0 0 9.0291 1.1080 -0.7897 C 0 0 0 0 0 0 10.2616 1.2717 -1.6908 C 0 0 0 0 0 0 10.2231 0.2488 -2.8358 C 0 0 0 0 0 0 8.9008 0.3347 -3.6196 C 0 0 0 0 0 0 3.8997 3.6571 0.6389 H 0 0 0 0 0 0 5.4039 1.9430 1.6353 H 0 0 0 0 0 0 5.1479 -0.4513 1.0127 H 0 0 0 0 0 0 1.8530 0.5788 -1.5775 H 0 0 0 0 0 0 2.1222 2.9745 -0.9612 H 0 0 0 0 0 0 4.0908 -2.1571 -0.1903 H 0 0 0 0 0 0 2.3733 -1.9020 -0.3652 H 0 0 0 0 0 0 3.0622 -4.1883 -0.8494 H 0 0 0 0 0 0 2.4346 -6.3282 -1.8807 H 0 0 0 0 0 0 2.1098 -6.4961 -4.3407 H 0 0 0 0 0 0 2.4116 -4.4827 -5.7695 H 0 0 0 0 0 0 3.0291 -2.3211 -4.7595 H 0 0 0 0 0 0 3.8118 -0.3047 -3.4062 H 0 0 0 0 0 0 6.5621 -0.2081 -4.4564 H 0 0 0 0 0 0 5.8878 1.0309 -3.4022 H 0 0 0 0 0 0 7.6060 2.1910 -2.0181 H 0 0 0 0 0 0 6.8777 1.0098 -0.9504 H 0 0 0 0 0 0 9.0803 0.1533 -0.2626 H 0 0 0 0 0 0 9.0295 1.8790 -0.0169 H 0 0 0 0 0 0 11.1749 1.1472 -1.1055 H 0 0 0 0 0 0 10.2961 2.2849 -2.0960 H 0 0 0 0 0 0 10.3531 -0.7577 -2.4334 H 0 0 0 0 0 0 11.0667 0.4145 -3.5085 H 0 0 0 0 0 0 8.8836 -0.4506 -4.3776 H 0 0 0 0 0 0 8.8386 1.2876 -4.1486 H 0 0 0 0 0 0 7.7322 0.1900 -2.7135 N 0 3 0 0 0 0 7.7890 -0.7268 -2.2713 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04413851 > 20.517 > 0.000134819 > 1 > ZINC04413851-3726 $$$$ ZINC04417846 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.4846 0.1993 -0.3542 C 0 0 0 0 0 0 1.6325 -1.1566 -1.0882 C 0 0 0 0 0 0 1.5272 -0.8293 -2.5976 C 0 0 0 0 0 0 0.4526 -2.0686 -0.6824 C 0 0 0 0 0 0 3.1840 -3.1368 -1.4296 C 0 0 0 0 0 0 4.6607 -3.3277 -1.7186 C 0 0 0 0 0 0 5.2568 -2.6462 -2.8030 C 0 0 0 0 0 0 6.6281 -2.8135 -3.0733 C 0 0 0 0 0 0 7.4065 -3.6611 -2.2639 C 0 0 0 0 0 0 6.8183 -4.3397 -1.1812 C 0 0 0 0 0 0 5.4468 -4.1775 -0.9095 C 0 0 0 0 0 0 3.3946 -1.7948 0.6355 C 0 0 0 0 0 0 4.3189 -0.6483 0.8629 C 0 0 0 0 0 0 4.3206 0.4112 1.7252 C 0 0 0 0 0 0 5.4597 1.1916 1.3858 C 0 0 0 0 0 0 6.0843 0.5529 0.3509 C 0 0 0 0 0 0 5.3873 -0.5752 0.0171 O 0 0 0 0 0 0 7.3035 0.9256 -0.3943 C 0 0 0 0 0 0 7.7445 2.0689 -0.3349 O 0 0 0 0 0 0 7.8848 -0.0473 -1.1052 N 0 0 0 0 0 0 9.0963 0.1389 -1.8966 C 0 0 0 0 0 0 9.8928 -1.1443 -2.0555 C 0 0 0 0 0 0 10.3333 -1.8726 -0.9332 C 0 0 0 0 0 0 11.0820 -3.0433 -1.1384 C 0 0 0 0 0 0 11.3740 -3.4342 -2.4563 C 0 0 0 0 0 0 10.9546 -2.7434 -3.5334 N 0 0 0 0 0 0 10.2543 -1.6120 -3.3348 C 0 0 0 0 0 0 2.3066 0.8804 -0.5825 H 0 0 0 0 0 0 0.5671 0.7107 -0.6520 H 0 0 0 0 0 0 1.4242 0.1002 0.7297 H 0 0 0 0 0 0 1.4488 -1.7096 -3.2346 H 0 0 0 0 0 0 0.6320 -0.2410 -2.8094 H 0 0 0 0 0 0 2.3767 -0.2400 -2.9470 H 0 0 0 0 0 0 0.4621 -2.3140 0.3801 H 0 0 0 0 0 0 -0.5031 -1.5791 -0.8801 H 0 0 0 0 0 0 0.4362 -3.0070 -1.2378 H 0 0 0 0 0 0 2.8040 -3.9418 -0.7976 H 0 0 0 0 0 0 2.6631 -3.2410 -2.3793 H 0 0 0 0 0 0 4.6740 -2.0050 -3.4498 H 0 0 0 0 0 0 7.0871 -2.3075 -3.9121 H 0 0 0 0 0 0 8.4559 -3.8034 -2.4836 H 0 0 0 0 0 0 7.4220 -4.9981 -0.5709 H 0 0 0 0 0 0 5.0128 -4.7242 -0.0837 H 0 0 0 0 0 0 3.9273 -2.7080 0.9011 H 0 0 0 0 0 0 2.5488 -1.7571 1.3218 H 0 0 0 0 0 0 3.5943 0.6165 2.5001 H 0 0 0 0 0 0 5.7985 2.1144 1.8386 H 0 0 0 0 0 0 7.4650 -0.9638 -1.0885 H 0 0 0 0 0 0 8.8211 0.5378 -2.8743 H 0 0 0 0 0 0 9.7505 0.8815 -1.4337 H 0 0 0 0 0 0 10.1029 -1.5391 0.0684 H 0 0 0 0 0 0 11.4432 -3.6268 -0.3040 H 0 0 0 0 0 0 11.9485 -4.3280 -2.6502 H 0 0 0 0 0 0 9.9511 -1.0798 -4.2245 H 0 0 0 0 0 0 2.9566 -1.8119 -0.7888 N 0 3 2 0 0 0 3.6519 -1.2199 -1.2254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 55 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 55 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 55 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04417846 > 55_R_2_12_5_56 > -1.68863 > 0.000107285 > 1 > 55_R_2_12_5_56 > 55_R_2_12_5_56 > ZINC04417846-3727 $$$$ ZINC04419182 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -1.3631 -1.1112 0.3558 C 0 0 0 0 0 0 -0.0979 -0.2875 0.2225 C 0 0 0 0 0 0 -0.1871 1.0868 -0.0831 C 0 0 0 0 0 0 0.9800 1.8628 -0.2123 C 0 0 0 0 0 0 2.2350 1.2564 -0.0384 C 0 0 0 0 0 0 2.3521 -0.1506 0.2814 C 0 0 0 0 0 0 1.1616 -0.8993 0.4016 C 0 0 0 0 0 0 3.7574 -0.3925 0.3959 C 0 0 0 0 0 0 4.4315 0.7981 0.1486 C 0 0 0 0 0 0 3.5410 1.7659 -0.1063 N 0 0 0 0 0 0 4.0048 3.1292 -0.3214 C 0 0 0 0 0 0 5.4732 3.2073 -0.7689 C 0 0 0 0 0 0 5.9410 0.9693 0.1627 C 0 0 2 0 0 0 6.2973 0.4983 -0.7557 H 0 0 0 0 0 0 6.5251 0.2019 1.3713 C 0 0 0 0 0 0 5.8483 -1.1654 1.6435 C 0 0 0 0 0 0 4.6933 -1.5351 0.6845 C 0 0 0 0 0 0 7.7859 2.6519 -0.0405 C 0 0 0 0 0 0 8.2947 3.2551 1.2609 C 0 0 0 0 0 0 7.4662 3.4657 2.1476 O 0 0 0 0 0 0 9.6028 3.5178 1.3701 N 0 0 0 0 0 0 10.1649 4.0451 2.4821 N 0 0 0 0 0 0 11.4354 4.2731 2.5255 C 0 0 0 0 0 0 12.4278 4.0326 1.4914 C 0 0 0 0 0 0 13.7759 4.2650 1.5081 C 0 0 0 0 0 0 14.2789 3.8517 0.2433 C 0 0 0 0 0 0 13.2025 3.3942 -0.4607 C 0 0 0 0 0 0 12.0653 3.4962 0.2833 O 0 0 0 0 0 0 -1.6505 -1.5219 -0.6125 H 0 0 0 0 0 0 -1.2222 -1.9394 1.0511 H 0 0 0 0 0 0 -2.1885 -0.5026 0.7270 H 0 0 0 0 0 0 -1.1561 1.5488 -0.2193 H 0 0 0 0 0 0 0.8998 2.9134 -0.4449 H 0 0 0 0 0 0 1.2227 -1.9517 0.6371 H 0 0 0 0 0 0 3.3599 3.6008 -1.0652 H 0 0 0 0 0 0 3.8579 3.6807 0.6092 H 0 0 0 0 0 0 5.7921 4.2511 -0.7620 H 0 0 0 0 0 0 5.5749 2.8477 -1.7946 H 0 0 0 0 0 0 6.3912 0.8071 2.2702 H 0 0 0 0 0 0 7.6020 0.0666 1.2668 H 0 0 0 0 0 0 5.4469 -1.1448 2.6586 H 0 0 0 0 0 0 6.5904 -1.9655 1.6471 H 0 0 0 0 0 0 4.1348 -2.3740 1.1037 H 0 0 0 0 0 0 5.1071 -1.9094 -0.2533 H 0 0 0 0 0 0 8.3367 1.7368 -0.2629 H 0 0 0 0 0 0 7.9832 3.3505 -0.8551 H 0 0 0 0 0 0 10.2630 3.3363 0.6210 H 0 0 0 0 0 0 11.8358 4.7002 3.4460 H 0 0 0 0 0 0 14.3368 4.6834 2.3323 H 0 0 0 0 0 0 15.3015 3.8853 -0.1070 H 0 0 0 0 0 0 13.0825 2.9835 -1.4538 H 0 0 0 0 0 0 6.3323 2.4016 0.1306 N 0 3 1 0 0 0 6.1759 2.7583 1.0736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 52 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04419182 > 13_S_52_9_15_14 > 52_R_13_18_12_53 > 30.0951 > 6.72551e-05 > 1 > 13_S_52_9_15_14 > 52_R_13_18_12_53 > 13_S_52_9_15_14 > 52_R_13_18_12_53 > ZINC04419182-3728 $$$$ ZINC04422622 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.6822 4.8376 0.8112 C 0 0 0 0 0 0 3.5868 3.8315 0.5041 C 0 0 0 0 0 0 3.8191 2.5564 0.1045 C 0 0 0 0 0 0 2.6613 1.6602 -0.1693 C 0 0 0 0 0 0 1.3121 2.2286 0.0871 C 0 0 0 0 0 0 0.1521 1.4470 -0.0952 C 0 0 0 0 0 0 -1.1266 1.9864 0.1433 C 0 0 0 0 0 0 -1.2357 3.3336 0.5689 C 0 0 0 0 0 0 -0.0822 4.1212 0.7510 C 0 0 0 0 0 0 1.1924 3.5729 0.5118 C 0 0 0 0 0 0 2.3003 4.3223 0.6813 N 0 0 0 0 0 0 -2.1966 1.1457 -0.0615 O 0 0 0 0 0 0 -3.5065 1.6324 0.2092 C 0 0 0 0 0 0 -4.5728 0.5845 -0.0549 C 0 0 0 0 0 0 -4.3715 -0.4137 -1.0325 C 0 0 0 0 0 0 -5.3734 -1.3711 -1.2862 C 0 0 0 0 0 0 -6.5839 -1.3312 -0.5678 C 0 0 0 0 0 0 -6.7931 -0.3323 0.4023 C 0 0 0 0 0 0 -5.7911 0.6251 0.6559 C 0 0 0 0 0 0 2.8436 0.5325 -0.6398 O 0 0 0 0 0 0 5.2078 1.9371 -0.0845 C 0 0 0 0 0 0 5.4049 2.3732 -2.5232 C 0 0 0 0 0 0 6.5303 0.3677 -1.5013 C 0 0 0 0 0 0 7.9308 1.0264 -1.5252 C 0 0 0 0 0 0 9.0416 -0.0371 -1.5121 C 0 0 0 0 0 0 8.8781 -1.0318 -2.6726 C 0 0 0 0 0 0 7.4862 -1.6838 -2.6595 C 0 0 0 0 0 0 6.3721 -0.6240 -2.6757 C 0 0 0 0 0 0 5.3054 5.0148 -0.0662 H 0 0 0 0 0 0 4.2750 5.8018 1.1205 H 0 0 0 0 0 0 5.3182 4.4805 1.6225 H 0 0 0 0 0 0 0.2328 0.4186 -0.4189 H 0 0 0 0 0 0 -2.1953 3.7886 0.7624 H 0 0 0 0 0 0 -0.1921 5.1459 1.0759 H 0 0 0 0 0 0 -3.5745 1.9469 1.2520 H 0 0 0 0 0 0 -3.7247 2.4962 -0.4205 H 0 0 0 0 0 0 -3.4468 -0.4480 -1.5901 H 0 0 0 0 0 0 -5.2144 -2.1355 -2.0331 H 0 0 0 0 0 0 -7.3530 -2.0652 -0.7626 H 0 0 0 0 0 0 -7.7236 -0.3000 0.9509 H 0 0 0 0 0 0 -5.9623 1.3899 1.3995 H 0 0 0 0 0 0 2.1673 5.2747 1.0038 H 0 0 0 0 0 0 5.9958 2.6603 0.1234 H 0 0 0 0 0 0 5.3024 1.1602 0.6762 H 0 0 0 0 0 0 6.2154 3.0922 -2.3965 H 0 0 0 0 0 0 5.5028 1.9243 -3.5112 H 0 0 0 0 0 0 4.4700 2.9352 -2.5291 H 0 0 0 0 0 0 6.4708 -0.2405 -0.5961 H 0 0 0 0 0 0 8.0569 1.6403 -2.4179 H 0 0 0 0 0 0 8.0658 1.6887 -0.6693 H 0 0 0 0 0 0 9.0297 -0.5774 -0.5639 H 0 0 0 0 0 0 10.0197 0.4430 -1.5742 H 0 0 0 0 0 0 9.6487 -1.8026 -2.6114 H 0 0 0 0 0 0 9.0386 -0.5211 -3.6237 H 0 0 0 0 0 0 7.3868 -2.3164 -1.7756 H 0 0 0 0 0 0 7.3824 -2.3482 -3.5191 H 0 0 0 0 0 0 5.4031 -1.1241 -2.6265 H 0 0 0 0 0 0 6.4068 -0.1085 -3.6356 H 0 0 0 0 0 0 5.4070 1.3499 -1.4426 N 0 3 1 0 0 0 4.5737 0.7818 -1.5789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 20 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 59 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 59 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC04422622 > 59_R_23_21_22_60 > 45.7753 > 9.83952e-05 > 1 > 59_R_23_21_22_60 > 59_R_23_21_22_60 > ZINC04422622-3729 $$$$ ZINC04422622 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.6909 4.8372 0.8871 C 0 0 0 0 0 0 3.5624 3.8621 0.6016 C 0 0 0 0 0 0 3.7874 2.5308 0.1724 C 0 0 0 0 0 0 2.6563 1.7114 -0.0375 C 0 0 0 0 0 0 1.3647 2.2402 0.1689 C 0 0 0 0 0 0 0.2042 1.4624 -0.0451 C 0 0 0 0 0 0 -1.0763 2.0040 0.1672 C 0 0 0 0 0 0 -1.1926 3.3474 0.5958 C 0 0 0 0 0 0 -0.0368 4.1237 0.8015 C 0 0 0 0 0 0 1.2464 3.5904 0.5939 C 0 0 0 0 0 0 2.3310 4.3645 0.7914 N 0 0 0 0 0 0 -2.1396 1.1648 -0.0675 O 0 0 0 0 0 0 -3.4537 1.6397 0.2058 C 0 0 0 0 0 0 -4.5070 0.5867 -0.0847 C 0 0 0 0 0 0 -4.3472 -0.2995 -1.1713 C 0 0 0 0 0 0 -5.3356 -1.2632 -1.4526 C 0 0 0 0 0 0 -6.4913 -1.3410 -0.6516 C 0 0 0 0 0 0 -6.6593 -0.4533 0.4286 C 0 0 0 0 0 0 -5.6710 0.5106 0.7096 C 0 0 0 0 0 0 2.8404 0.4221 -0.4681 O 0 0 0 0 0 0 5.1912 1.9607 -0.0269 C 0 0 0 0 0 0 5.2578 2.3142 -2.4816 C 0 0 0 0 0 0 6.4769 0.3671 -1.4483 C 0 0 0 0 0 0 7.8622 1.0465 -1.5726 C 0 0 0 0 0 0 8.9911 0.0023 -1.5802 C 0 0 0 0 0 0 8.7840 -1.0383 -2.6925 C 0 0 0 0 0 0 7.4066 -1.7113 -2.5804 C 0 0 0 0 0 0 6.2746 -0.6704 -2.5757 C 0 0 0 0 0 0 5.2820 5.0218 -0.0095 H 0 0 0 0 0 0 4.3044 5.8000 1.2270 H 0 0 0 0 0 0 5.3429 4.4549 1.6727 H 0 0 0 0 0 0 0.2551 0.4381 -0.3762 H 0 0 0 0 0 0 -2.1544 3.8067 0.7702 H 0 0 0 0 0 0 -0.1296 5.1494 1.1258 H 0 0 0 0 0 0 -3.5284 1.9380 1.2530 H 0 0 0 0 0 0 -3.6755 2.5117 -0.4113 H 0 0 0 0 0 0 -3.4645 -0.2401 -1.7910 H 0 0 0 0 0 0 -5.2094 -1.9414 -2.2842 H 0 0 0 0 0 0 -7.2506 -2.0792 -0.8675 H 0 0 0 0 0 0 -7.5483 -0.5107 1.0404 H 0 0 0 0 0 0 -5.8111 1.1900 1.5379 H 0 0 0 0 0 0 2.0401 -0.0852 -0.3811 H 0 0 0 0 0 0 5.9688 2.7099 0.1169 H 0 0 0 0 0 0 5.3352 1.2158 0.7577 H 0 0 0 0 0 0 6.0594 3.0518 -2.4287 H 0 0 0 0 0 0 5.3058 1.8295 -3.4560 H 0 0 0 0 0 0 4.3125 2.8576 -2.4511 H 0 0 0 0 0 0 6.4756 -0.2061 -0.5187 H 0 0 0 0 0 0 7.9286 1.6278 -2.4932 H 0 0 0 0 0 0 8.0307 1.7433 -0.7507 H 0 0 0 0 0 0 9.0398 -0.5017 -0.6133 H 0 0 0 0 0 0 9.9557 0.4953 -1.7129 H 0 0 0 0 0 0 9.5705 -1.7937 -2.6446 H 0 0 0 0 0 0 8.8845 -0.5613 -3.6691 H 0 0 0 0 0 0 7.3659 -2.3115 -1.6698 H 0 0 0 0 0 0 7.2693 -2.4091 -3.4084 H 0 0 0 0 0 0 5.3183 -1.1827 -2.4570 H 0 0 0 0 0 0 6.2497 -0.1898 -3.5539 H 0 0 0 0 0 0 5.3423 1.3337 -1.3664 N 0 3 1 0 0 0 4.5023 0.7617 -1.4195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 59 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 59 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC04422622 > 59_R_23_21_22_60 > 16.0706 > 6.74979e-05 > 1 > 59_R_23_21_22_60 > 59_R_23_21_22_60 > ZINC04422622-3730 $$$$ ZINC04423254 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.8351 -4.8977 -4.5055 C 0 0 0 0 0 0 2.0203 -5.7944 -3.3811 N 0 0 0 0 0 0 2.3068 -7.1440 -3.5131 C 0 0 0 0 0 0 2.3722 -7.6953 -2.2665 C 0 0 0 0 0 0 2.1205 -6.6567 -1.3303 C 0 0 0 0 0 0 1.9195 -5.4940 -2.0224 C 0 0 0 0 0 0 1.6519 -4.1501 -1.5078 C 0 0 0 0 0 0 1.9831 -2.8735 -2.0529 C 0 0 0 0 0 0 1.5099 -1.9979 -1.1137 C 0 0 0 0 0 0 0.9297 -2.7145 -0.0821 N 0 0 0 0 0 0 1.0340 -4.0364 -0.3395 N 0 0 0 0 0 0 0.2899 -2.2842 1.1041 C 0 0 0 0 0 0 0.9254 -1.3824 1.9829 C 0 0 0 0 0 0 0.2819 -0.9708 3.1672 C 0 0 0 0 0 0 -1.0075 -1.4626 3.4905 C 0 0 0 0 0 0 -1.6295 -2.3706 2.6111 C 0 0 0 0 0 0 -0.9861 -2.7860 1.4296 C 0 0 0 0 0 0 -1.7096 -1.1129 4.6224 O 0 0 0 0 0 0 -1.0635 -0.2981 5.5891 C 0 0 0 0 0 0 1.5575 -0.5232 -1.2522 C 0 0 0 0 0 0 0.7684 0.2279 -0.6837 O 0 0 0 0 0 0 2.5484 -0.0271 -2.0078 N 0 0 0 0 0 0 2.8152 1.4011 -2.1548 C 0 0 0 0 0 0 1.7213 2.1223 -2.9822 C 0 0 0 0 0 0 3.0568 4.0781 -3.7465 C 0 0 0 0 0 0 0.6305 4.2859 -3.4259 C 0 0 0 0 0 0 2.7333 -4.2985 -4.6507 H 0 0 0 0 0 0 1.6474 -5.4714 -5.4138 H 0 0 0 0 0 0 0.9769 -4.2489 -4.3298 H 0 0 0 0 0 0 2.4287 -7.6009 -4.4854 H 0 0 0 0 0 0 2.5723 -8.7350 -2.0486 H 0 0 0 0 0 0 2.0917 -6.7402 -0.2531 H 0 0 0 0 0 0 2.4828 -2.6551 -2.9812 H 0 0 0 0 0 0 1.9120 -1.0097 1.7560 H 0 0 0 0 0 0 0.7992 -0.2802 3.8146 H 0 0 0 0 0 0 -2.6080 -2.7599 2.8521 H 0 0 0 0 0 0 -1.4688 -3.4950 0.7724 H 0 0 0 0 0 0 -0.1486 -0.7645 5.9572 H 0 0 0 0 0 0 -0.8311 0.6887 5.1868 H 0 0 0 0 0 0 -1.7274 -0.1577 6.4421 H 0 0 0 0 0 0 3.1986 -0.6994 -2.3914 H 0 0 0 0 0 0 2.8966 1.8420 -1.1585 H 0 0 0 0 0 0 3.7941 1.5055 -2.6233 H 0 0 0 0 0 0 1.7082 1.7437 -4.0061 H 0 0 0 0 0 0 0.7394 1.8907 -2.5666 H 0 0 0 0 0 0 2.9989 3.7860 -4.7967 H 0 0 0 0 0 0 3.1312 5.1665 -3.7076 H 0 0 0 0 0 0 3.9866 3.6837 -3.3358 H 0 0 0 0 0 0 -0.2166 4.0063 -2.7965 H 0 0 0 0 0 0 0.7348 5.3703 -3.3603 H 0 0 0 0 0 0 0.3805 4.0336 -4.4582 H 0 0 0 0 0 0 1.8728 3.6020 -2.9880 N 0 3 0 0 0 0 2.0046 3.8755 -2.0220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 52 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 52 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04423254 > 34.8281 > 0.00013877 > 1 > ZINC04423254-3731 $$$$ ZINC04425532 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -4.0458 4.0679 -0.5164 C 0 0 0 0 0 0 -3.2930 2.7355 -0.6877 C 0 0 0 0 0 0 -2.0582 1.0062 0.6193 C 0 0 0 0 0 0 -2.0388 0.6156 2.1057 C 0 0 0 0 0 0 -1.1726 3.4093 0.4590 C 0 0 2 0 0 0 -1.2928 4.1520 -0.3307 H 0 0 0 0 0 0 0.2051 2.8037 0.3218 C 0 0 0 0 0 0 0.9710 2.2811 1.3979 C 0 0 0 0 0 0 2.2463 1.7240 1.1934 C 0 0 0 0 0 0 2.7933 1.6671 -0.0995 C 0 0 0 0 0 0 2.0664 2.1691 -1.1988 C 0 0 0 0 0 0 0.7867 2.7289 -0.9682 C 0 0 0 0 0 0 2.6254 2.1083 -2.5660 N 0 3 0 0 0 0 3.7561 1.6600 -2.7104 O 0 0 0 0 0 0 1.9179 2.5043 -3.4869 O 0 5 0 0 0 0 -1.2573 4.2139 1.7644 C 0 0 0 0 0 0 -2.1795 3.9350 2.5312 O 0 0 0 0 0 0 -0.3619 5.1927 1.9750 N 0 0 0 0 0 0 -0.2686 5.9929 3.1417 C 0 0 0 0 0 0 -1.2975 6.9026 3.5100 C 0 0 0 0 0 0 -1.1491 7.6856 4.6732 C 0 0 0 0 0 0 0.0162 7.5928 5.4531 C 0 0 0 0 0 0 1.0498 6.7219 5.0693 C 0 0 0 0 0 0 0.9198 5.9269 3.9125 C 0 0 0 0 0 0 2.0639 5.0007 3.5344 C 0 0 0 0 0 0 -2.5571 7.0899 2.6798 C 0 0 0 0 0 0 -4.7908 4.1879 -1.3049 H 0 0 0 0 0 0 -4.5792 4.1088 0.4350 H 0 0 0 0 0 0 -3.3923 4.9388 -0.5688 H 0 0 0 0 0 0 -2.7722 2.7048 -1.6466 H 0 0 0 0 0 0 -4.0525 1.9531 -0.7292 H 0 0 0 0 0 0 -2.8462 0.4068 0.1618 H 0 0 0 0 0 0 -1.1500 0.6807 0.1119 H 0 0 0 0 0 0 -1.8416 -0.4514 2.2206 H 0 0 0 0 0 0 -1.2753 1.1449 2.6726 H 0 0 0 0 0 0 -2.9977 0.8184 2.5852 H 0 0 0 0 0 0 0.6010 2.3069 2.4140 H 0 0 0 0 0 0 2.8122 1.3383 2.0312 H 0 0 0 0 0 0 3.7746 1.2360 -0.2475 H 0 0 0 0 0 0 0.2421 3.1141 -1.8195 H 0 0 0 0 0 0 0.4216 5.2614 1.3423 H 0 0 0 0 0 0 -1.9269 8.3740 4.9723 H 0 0 0 0 0 0 0.1220 8.1998 6.3414 H 0 0 0 0 0 0 1.9446 6.6711 5.6736 H 0 0 0 0 0 0 2.3281 5.1050 2.4822 H 0 0 0 0 0 0 2.9584 5.2227 4.1178 H 0 0 0 0 0 0 1.7896 3.9649 3.7306 H 0 0 0 0 0 0 -3.2915 6.3238 2.9273 H 0 0 0 0 0 0 -3.0111 8.0617 2.8773 H 0 0 0 0 0 0 -2.3408 7.0451 1.6131 H 0 0 0 0 0 0 -2.3353 2.4621 0.4213 N 0 3 0 0 0 0 -2.8147 2.7483 1.2751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 5 51 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 3 13 1 15 -1 51 1 M END > ZINC04425532 > 5_R_51_16_7_6 > 36.4521 > 0.000157783 > 1 > 5_R_51_16_7_6 > 5_R_51_16_7_6 > ZINC04425532-3732 $$$$ ZINC04428679 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -2.5891 -4.7563 0.9845 C 0 0 0 0 0 0 -1.4400 -5.5363 1.2068 C 0 0 0 0 0 0 -0.2260 -4.9114 1.5503 C 0 0 0 0 0 0 -0.1416 -3.5112 1.6745 C 0 0 0 0 0 0 -1.3092 -2.7178 1.4469 C 0 0 0 0 0 0 -2.5188 -3.3548 1.1057 C 0 0 0 0 0 0 -1.2655 -1.3658 1.5575 N 0 0 0 0 0 0 -0.0769 -0.8053 1.8699 C 0 0 0 0 0 0 1.0859 -1.5856 2.1025 C 0 0 0 0 0 0 1.0344 -2.9312 2.0087 N 0 0 0 0 0 0 2.3816 -0.9808 2.4571 C 0 0 0 0 0 0 3.6087 -1.2856 1.9833 C 0 0 0 0 0 0 3.9884 -2.2068 0.8958 C 0 0 0 0 0 0 3.1526 -2.4467 -0.2305 C 0 0 0 0 0 0 3.5368 -3.3494 -1.2482 C 0 0 0 0 0 0 4.7706 -4.0017 -1.1117 C 0 0 0 0 0 0 5.5884 -3.7771 -0.0257 C 0 0 0 0 0 0 5.2274 -2.8862 0.9972 C 0 0 0 0 0 0 6.7120 -4.5295 -0.1392 O 0 0 0 0 0 0 6.5750 -5.2455 -1.3405 C 0 0 0 0 0 0 5.3531 -4.9015 -1.9430 O 0 0 0 0 0 0 -0.1018 0.7112 1.9437 C 0 0 0 0 0 0 -0.7844 1.1947 3.2380 C 0 0 0 0 0 0 0.3146 3.4114 3.5277 C 0 0 0 0 0 0 0.0961 4.9336 3.4648 C 0 0 0 0 0 0 -0.9849 5.3807 4.4575 C 0 0 0 0 0 0 -2.2758 4.5845 4.2268 C 0 0 0 0 0 0 -2.0099 3.0695 4.2751 C 0 0 0 0 0 0 -3.5227 -5.2346 0.7176 H 0 0 0 0 0 0 -1.4871 -6.6136 1.1121 H 0 0 0 0 0 0 0.6596 -5.5066 1.7184 H 0 0 0 0 0 0 -3.4013 -2.7598 0.9291 H 0 0 0 0 0 0 2.3401 -0.2399 3.2398 H 0 0 0 0 0 0 4.4435 -0.7641 2.4293 H 0 0 0 0 0 0 2.2068 -1.9376 -0.3280 H 0 0 0 0 0 0 2.9048 -3.5362 -2.1035 H 0 0 0 0 0 0 5.8856 -2.7378 1.8402 H 0 0 0 0 0 0 7.3977 -4.9966 -2.0120 H 0 0 0 0 0 0 6.5920 -6.3162 -1.1328 H 0 0 0 0 0 0 0.9095 1.1027 1.8451 H 0 0 0 0 0 0 -0.6467 1.0752 1.0710 H 0 0 0 0 0 0 -1.7679 0.7226 3.2886 H 0 0 0 0 0 0 -0.2361 0.8427 4.1139 H 0 0 0 0 0 0 0.7297 3.1369 4.4998 H 0 0 0 0 0 0 1.0618 3.1379 2.7824 H 0 0 0 0 0 0 -0.1853 5.2323 2.4532 H 0 0 0 0 0 0 1.0315 5.4534 3.6815 H 0 0 0 0 0 0 -1.1766 6.4502 4.3512 H 0 0 0 0 0 0 -0.6347 5.2349 5.4813 H 0 0 0 0 0 0 -2.7133 4.8598 3.2654 H 0 0 0 0 0 0 -3.0160 4.8566 4.9820 H 0 0 0 0 0 0 -2.9413 2.5409 4.0625 H 0 0 0 0 0 0 -1.7076 2.7758 5.2826 H 0 0 0 0 0 0 -0.9588 2.6715 3.2970 N 0 3 0 0 0 0 -1.3087 2.9559 2.3918 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04428679 > 92.8732 > 7.19712e-05 > 1 > ZINC04428679-3733 $$$$ ZINC04429880 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.7017 -3.9748 2.6421 C 0 0 0 0 0 0 -0.1870 -4.1975 2.4249 C 0 0 0 0 0 0 0.0405 -4.9743 1.1082 C 0 0 0 0 0 0 0.4122 -4.9728 3.6257 C 0 0 0 0 0 0 -0.9055 -6.4593 5.1239 C 0 0 0 0 0 0 -1.5873 -7.8362 5.2311 C 0 0 0 0 0 0 -0.6129 -8.8478 5.0141 O 0 0 0 0 0 0 -0.0254 -8.7909 3.7213 C 0 0 0 0 0 0 0.7064 -7.4444 3.5681 C 0 0 0 0 0 0 0.5537 -2.8344 2.3468 C 0 0 0 0 0 0 0.1391 -2.0628 1.2295 O 0 0 0 0 0 0 -0.7206 -1.0347 1.3826 C 0 0 0 0 0 0 -1.1691 -0.6625 2.4685 O 0 0 0 0 0 0 -1.1186 -0.4096 0.0290 C 0 0 0 0 0 0 -1.9165 0.8976 0.0960 C 0 0 0 0 0 0 -3.0821 1.0367 0.8877 C 0 0 0 0 0 0 -3.7939 2.2517 0.9068 C 0 0 0 0 0 0 -3.3533 3.3394 0.1306 C 0 0 0 0 0 0 -2.2005 3.2103 -0.6656 C 0 0 0 0 0 0 -1.4879 1.9957 -0.6835 C 0 0 0 0 0 0 -1.7521 -1.4475 -0.8984 C 0 0 0 0 0 0 -3.0288 -1.9925 -0.6285 C 0 0 0 0 0 0 -3.5879 -2.9583 -1.4874 C 0 0 0 0 0 0 -2.8759 -3.3882 -2.6228 C 0 0 0 0 0 0 -1.6054 -2.8496 -2.9001 C 0 0 0 0 0 0 -1.0465 -1.8826 -2.0422 C 0 0 0 0 0 0 -2.1499 -3.4482 1.7988 H 0 0 0 0 0 0 -2.2599 -4.9043 2.7446 H 0 0 0 0 0 0 -1.8931 -3.3697 3.5302 H 0 0 0 0 0 0 1.1018 -5.1461 0.9224 H 0 0 0 0 0 0 -0.4626 -5.9405 1.0950 H 0 0 0 0 0 0 -0.3431 -4.4177 0.2501 H 0 0 0 0 0 0 1.4911 -5.0806 3.4930 H 0 0 0 0 0 0 0.2998 -4.3726 4.5317 H 0 0 0 0 0 0 -0.1827 -6.3470 5.9348 H 0 0 0 0 0 0 -1.6496 -5.6708 5.2520 H 0 0 0 0 0 0 -2.4023 -7.9330 4.5115 H 0 0 0 0 0 0 -2.0214 -7.9673 6.2231 H 0 0 0 0 0 0 -0.7881 -8.9187 2.9510 H 0 0 0 0 0 0 0.6775 -9.6180 3.6136 H 0 0 0 0 0 0 1.1360 -7.3717 2.5674 H 0 0 0 0 0 0 1.5392 -7.4016 4.2732 H 0 0 0 0 0 0 1.6245 -3.0073 2.2342 H 0 0 0 0 0 0 0.4413 -2.2794 3.2800 H 0 0 0 0 0 0 -0.1644 -0.1404 -0.4234 H 0 0 0 0 0 0 -3.4361 0.2180 1.4956 H 0 0 0 0 0 0 -4.6793 2.3505 1.5181 H 0 0 0 0 0 0 -3.9002 4.2714 0.1440 H 0 0 0 0 0 0 -1.8645 4.0437 -1.2660 H 0 0 0 0 0 0 -0.6103 1.9130 -1.3082 H 0 0 0 0 0 0 -3.5914 -1.6680 0.2339 H 0 0 0 0 0 0 -4.5701 -3.3598 -1.2830 H 0 0 0 0 0 0 -3.3098 -4.1201 -3.2893 H 0 0 0 0 0 0 -1.0636 -3.1702 -3.7786 H 0 0 0 0 0 0 -0.0731 -1.4734 -2.2720 H 0 0 0 0 0 0 -0.2199 -6.3081 3.8137 N 0 3 0 0 0 0 -0.9389 -6.3583 3.1037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 56 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 56 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04429880 > 76.347 > 0.000100612 > 1 > ZINC04429880-3734 $$$$ ZINC04429974 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.5133 1.9082 -1.1250 C 0 0 0 0 0 0 2.3848 0.9145 -0.8401 C 0 0 0 0 0 0 1.2184 1.6327 -0.4746 O 0 0 0 0 0 0 0.0805 0.9685 -0.2302 C 0 0 0 0 0 0 -0.0273 -0.2566 -0.1825 O 0 0 0 0 0 0 -1.1139 1.9043 0.0911 C 0 0 0 0 0 0 -0.8355 2.6303 1.4396 C 0 0 0 0 0 0 -0.8401 1.6854 2.6569 C 0 0 0 0 0 0 -2.4932 0.2215 1.5541 C 0 0 0 0 0 0 -2.4418 1.1093 0.2907 C 0 0 0 0 0 0 -2.2797 0.1967 4.0271 C 0 0 0 0 0 0 -3.1384 1.0260 4.9877 C 0 0 0 0 0 0 -3.6018 2.0890 4.5672 O 0 0 0 0 0 0 -3.3632 0.5052 6.3627 C 0 0 0 0 0 0 -2.8447 -0.7424 6.7912 C 0 0 0 0 0 0 -3.0820 -1.1989 8.1028 C 0 0 0 0 0 0 -3.8373 -0.4190 8.9974 C 0 0 0 0 0 0 -4.3581 0.8196 8.5813 C 0 0 0 0 0 0 -4.1229 1.2788 7.2711 C 0 0 0 0 0 0 -1.2956 2.8857 -1.0870 C 0 0 0 0 0 0 -1.7094 2.3937 -2.3508 C 0 0 0 0 0 0 -1.8865 3.2604 -3.4455 C 0 0 0 0 0 0 -1.6491 4.6377 -3.2989 C 0 0 0 0 0 0 -1.2288 5.1441 -2.0569 C 0 0 0 0 0 0 -1.0509 4.2780 -0.9610 C 0 0 0 0 0 0 3.7401 2.5127 -0.2467 H 0 0 0 0 0 0 4.4255 1.3863 -1.4153 H 0 0 0 0 0 0 3.2447 2.5837 -1.9379 H 0 0 0 0 0 0 2.6726 0.2355 -0.0363 H 0 0 0 0 0 0 2.1860 0.3096 -1.7264 H 0 0 0 0 0 0 0.1226 3.1531 1.4015 H 0 0 0 0 0 0 -1.5906 3.4009 1.6044 H 0 0 0 0 0 0 -0.6574 2.2714 3.5598 H 0 0 0 0 0 0 -0.0274 0.9592 2.5906 H 0 0 0 0 0 0 -3.5018 -0.1833 1.6563 H 0 0 0 0 0 0 -1.8342 -0.6425 1.4602 H 0 0 0 0 0 0 -3.2705 1.8187 0.3279 H 0 0 0 0 0 0 -2.6444 0.4781 -0.5760 H 0 0 0 0 0 0 -2.7879 -0.7505 3.8422 H 0 0 0 0 0 0 -1.3074 -0.0213 4.4706 H 0 0 0 0 0 0 -2.2624 -1.3778 6.1411 H 0 0 0 0 0 0 -2.6866 -2.1512 8.4292 H 0 0 0 0 0 0 -4.0193 -0.7708 10.0037 H 0 0 0 0 0 0 -4.9400 1.4174 9.2695 H 0 0 0 0 0 0 -4.5345 2.2341 6.9731 H 0 0 0 0 0 0 -1.8860 1.3392 -2.5061 H 0 0 0 0 0 0 -2.2001 2.8685 -4.4030 H 0 0 0 0 0 0 -1.7820 5.3038 -4.1400 H 0 0 0 0 0 0 -1.0374 6.2025 -1.9480 H 0 0 0 0 0 0 -0.7143 4.7219 -0.0374 H 0 0 0 0 0 0 -2.1434 0.9854 2.7756 N 0 3 0 0 0 0 -2.8509 1.7081 2.9066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 51 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 51 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04429974 > 33.9751 > 0.000100366 > 1 > ZINC04429974-3735 $$$$ ZINC04430020 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -9.6714 8.6943 -1.4248 C 0 0 0 0 0 0 -8.9538 8.1975 -2.5452 O 0 0 0 0 0 0 -8.3357 6.9725 -2.4328 C 0 0 0 0 0 0 -7.6853 6.4788 -3.5785 C 0 0 0 0 0 0 -7.0268 5.2344 -3.5539 C 0 0 0 0 0 0 -6.9958 4.4474 -2.3802 C 0 0 0 0 0 0 -7.6525 4.9477 -1.2326 C 0 0 0 0 0 0 -8.3154 6.1914 -1.2527 C 0 0 0 0 0 0 -6.2869 3.1493 -2.3493 C 0 0 0 0 0 0 -5.6357 2.6719 -1.1977 C 0 0 0 0 0 0 -4.9820 1.4250 -1.2251 C 0 0 0 0 0 0 -4.9975 0.6812 -2.4343 C 0 0 0 0 0 0 -4.3722 -0.5871 -2.5622 C 0 0 0 0 0 0 -4.3949 -1.2716 -3.7910 C 0 0 0 0 0 0 -5.0425 -0.7049 -4.9007 C 0 0 0 0 0 0 -5.6698 0.5461 -4.7730 C 0 0 0 0 0 0 -5.6702 1.2487 -3.5560 C 0 0 0 0 0 0 -6.2667 2.4496 -3.4977 N 0 0 0 0 0 0 -4.2294 0.9718 0.0224 C 0 0 1 0 0 0 -4.1980 -0.1154 0.0783 H 0 0 0 0 0 0 -2.7975 1.5735 0.0756 C 0 0 1 0 0 0 -2.8931 2.6395 0.2954 H 0 0 0 0 0 0 -1.9240 0.9181 1.1698 C 0 0 0 0 0 0 -0.5088 1.5192 1.1995 C 0 0 0 0 0 0 0.1406 1.4490 -0.1909 C 0 0 0 0 0 0 -0.7644 2.0962 -1.2530 C 0 0 0 0 0 0 -4.8911 1.3919 1.1918 O 0 0 0 0 0 0 -10.1207 9.6535 -1.6821 H 0 0 0 0 0 0 -10.4788 8.0196 -1.1367 H 0 0 0 0 0 0 -9.0134 8.8578 -0.5704 H 0 0 0 0 0 0 -7.6976 7.0619 -4.4882 H 0 0 0 0 0 0 -6.5414 4.8794 -4.4513 H 0 0 0 0 0 0 -7.6672 4.3682 -0.3222 H 0 0 0 0 0 0 -8.8052 6.5238 -0.3501 H 0 0 0 0 0 0 -5.6445 3.2776 -0.3002 H 0 0 0 0 0 0 -3.8946 -1.0973 -1.7423 H 0 0 0 0 0 0 -3.9376 -2.2492 -3.8878 H 0 0 0 0 0 0 -5.0735 -1.2325 -5.8452 H 0 0 0 0 0 0 -6.1796 0.9803 -5.6215 H 0 0 0 0 0 0 -2.3912 1.0513 2.1479 H 0 0 0 0 0 0 -1.8631 -0.1601 1.0129 H 0 0 0 0 0 0 0.1082 0.9937 1.9309 H 0 0 0 0 0 0 -0.5559 2.5573 1.5346 H 0 0 0 0 0 0 0.3458 0.4091 -0.4515 H 0 0 0 0 0 0 1.1104 1.9504 -0.1713 H 0 0 0 0 0 0 -0.8528 3.1690 -1.0697 H 0 0 0 0 0 0 -0.3225 1.9836 -2.2446 H 0 0 0 0 0 0 -5.7877 1.0811 1.1644 H 0 0 0 0 0 0 -2.1105 1.4785 -1.2385 N 0 3 0 0 0 0 -2.6956 1.9418 -1.9232 H 0 0 0 0 0 0 -2.0320 0.5078 -1.5026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 49 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 49 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC04430020 > 19_S_27_21_11_20 > 21_R_49_19_23_22 > 6.46796 > 0.000102352 > 1 > 19_S_27_21_11_20 > 21_R_49_19_23_22 > 19_S_27_21_11_20 > 21_R_49_19_23_22 > ZINC04430020-3736 $$$$ ZINC04433524 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.1226 -8.0717 2.5686 C 0 0 0 0 0 0 2.2924 -6.7756 3.3805 C 0 0 0 0 0 0 3.5829 -6.0303 2.9824 C 0 0 0 0 0 0 0.9452 -4.9782 4.4711 C 0 0 0 0 0 0 -0.4046 -4.2278 4.4814 C 0 0 0 0 0 0 -0.6070 -3.5658 3.1524 C 0 0 0 0 0 0 -0.7692 -2.2860 3.1049 N 0 0 0 0 0 0 -0.7503 -1.5902 1.9274 N 0 0 0 0 0 0 0.3290 -1.4133 1.1347 C 0 0 0 0 0 0 1.3565 -2.0858 1.2619 O 0 0 0 0 0 0 0.2192 -0.3710 0.0017 C 0 0 0 0 0 0 -0.7201 0.7829 0.3793 C 0 0 0 0 0 0 -0.2761 1.7515 1.3091 C 0 0 0 0 0 0 -1.1156 2.8137 1.6952 C 0 0 0 0 0 0 -2.4083 2.9228 1.1511 C 0 0 0 0 0 0 -2.8582 1.9713 0.2176 C 0 0 0 0 0 0 -2.0199 0.9077 -0.1683 C 0 0 0 0 0 0 -0.0799 -1.0402 -1.3466 C 0 0 0 0 0 0 -1.0894 -2.0250 -1.4898 C 0 0 0 0 0 0 -1.3392 -2.6163 -2.7432 C 0 0 0 0 0 0 -0.5845 -2.2315 -3.8667 C 0 0 0 0 0 0 0.4171 -1.2519 -3.7367 C 0 0 0 0 0 0 0.6663 -0.6586 -2.4842 C 0 0 0 0 0 0 -0.5243 -4.5052 1.9707 C 0 0 0 0 0 0 0.8248 -5.2538 2.0050 C 0 0 0 0 0 0 2.0679 -7.8892 1.4949 H 0 0 0 0 0 0 2.9716 -8.7388 2.7287 H 0 0 0 0 0 0 1.2285 -8.6231 2.8631 H 0 0 0 0 0 0 2.4129 -7.0913 4.4189 H 0 0 0 0 0 0 3.7354 -5.1209 3.5642 H 0 0 0 0 0 0 4.4571 -6.6606 3.1539 H 0 0 0 0 0 0 3.5992 -5.7584 1.9262 H 0 0 0 0 0 0 1.7580 -4.2501 4.4306 H 0 0 0 0 0 0 1.0587 -5.5159 5.4137 H 0 0 0 0 0 0 -0.4192 -3.4920 5.2885 H 0 0 0 0 0 0 -1.2272 -4.9163 4.6788 H 0 0 0 0 0 0 -1.4705 -0.8818 1.8356 H 0 0 0 0 0 0 1.2148 0.0680 -0.0816 H 0 0 0 0 0 0 0.7157 1.6863 1.7349 H 0 0 0 0 0 0 -0.7664 3.5505 2.4049 H 0 0 0 0 0 0 -3.0508 3.7422 1.4417 H 0 0 0 0 0 0 -3.8465 2.0637 -0.2106 H 0 0 0 0 0 0 -2.3922 0.2042 -0.8982 H 0 0 0 0 0 0 -1.6933 -2.3237 -0.6462 H 0 0 0 0 0 0 -2.1166 -3.3593 -2.8491 H 0 0 0 0 0 0 -0.7784 -2.6801 -4.8308 H 0 0 0 0 0 0 0.9918 -0.9499 -4.6010 H 0 0 0 0 0 0 1.4343 0.0981 -2.4057 H 0 0 0 0 0 0 -1.3469 -5.2189 2.0249 H 0 0 0 0 0 0 -0.6475 -3.9991 1.0140 H 0 0 0 0 0 0 1.6312 -4.5485 1.8011 H 0 0 0 0 0 0 0.8437 -5.9813 1.1937 H 0 0 0 0 0 0 1.0640 -5.9254 3.3200 N 0 3 1 0 0 0 0.2982 -6.5744 3.4380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 53 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04433524 > 65.3573 > 6.36176e-05 > 1 > 53_S_2_25_4_54 > 53_S_2_25_4_54 > ZINC04433524-3737 $$$$ ZINC04436860 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.7720 2.4970 3.1701 C 0 0 0 0 0 0 -8.6014 1.8553 1.7854 C 0 0 2 0 0 0 -8.3164 2.6523 1.0950 H 0 0 0 0 0 0 -9.9201 1.2389 1.2930 C 0 0 0 0 0 0 -9.7215 0.5864 -0.0800 C 0 0 0 0 0 0 -8.5725 -0.4373 -0.0611 C 0 0 0 0 0 0 -7.4860 0.7904 1.7871 C 0 0 0 0 0 0 -6.0750 -0.6728 0.3653 C 0 0 1 0 0 0 -5.8861 -1.1128 1.3465 H 0 0 0 0 0 0 -6.1143 -1.7613 -0.6744 C 0 0 0 0 0 0 -6.0478 -1.5126 -2.0728 C 0 0 0 0 0 0 -6.1052 -2.5609 -3.0098 C 0 0 0 0 0 0 -6.2356 -3.8891 -2.5725 C 0 0 0 0 0 0 -6.3079 -4.1627 -1.1968 C 0 0 0 0 0 0 -6.2489 -3.1102 -0.2642 C 0 0 0 0 0 0 -4.8742 0.2238 0.0144 C 0 0 0 0 0 0 -5.1142 1.4056 -0.2322 O 0 0 0 0 0 0 -3.6521 -0.3377 -0.0165 N 0 0 0 0 0 0 -2.4035 0.2815 -0.2963 C 0 0 0 0 0 0 -1.3587 -0.5452 -0.7610 C 0 0 0 0 0 0 -0.0916 -0.0014 -1.0447 C 0 0 0 0 0 0 0.1503 1.3718 -0.8603 C 0 0 0 0 0 0 -0.8818 2.2047 -0.3579 C 0 0 0 0 0 0 -2.1516 1.6597 -0.0876 C 0 0 0 0 0 0 -0.6723 3.5458 -0.1308 O 0 0 0 0 0 0 0.6984 3.9317 -0.0965 C 0 0 0 0 0 0 1.4442 3.2927 -1.2786 C 0 0 0 0 0 0 1.3944 1.8748 -1.1608 O 0 0 0 0 0 0 -7.8490 2.9713 3.5074 H 0 0 0 0 0 0 -9.5413 3.2709 3.1531 H 0 0 0 0 0 0 -9.0630 1.7647 3.9247 H 0 0 0 0 0 0 -10.2834 0.4978 2.0078 H 0 0 0 0 0 0 -10.6958 2.0049 1.2288 H 0 0 0 0 0 0 -10.6470 0.0996 -0.3937 H 0 0 0 0 0 0 -9.5213 1.3573 -0.8267 H 0 0 0 0 0 0 -8.4600 -0.8122 -1.0783 H 0 0 0 0 0 0 -8.8389 -1.2930 0.5619 H 0 0 0 0 0 0 -7.7136 0.0116 2.5176 H 0 0 0 0 0 0 -6.5538 1.2574 2.1110 H 0 0 0 0 0 0 -5.9448 -0.5055 -2.4555 H 0 0 0 0 0 0 -6.0454 -2.3488 -4.0690 H 0 0 0 0 0 0 -6.2773 -4.6967 -3.2911 H 0 0 0 0 0 0 -6.4066 -5.1858 -0.8592 H 0 0 0 0 0 0 -6.3074 -3.3631 0.7857 H 0 0 0 0 0 0 -3.6181 -1.3435 0.0731 H 0 0 0 0 0 0 -1.5145 -1.6027 -0.9190 H 0 0 0 0 0 0 0.7011 -0.6358 -1.4140 H 0 0 0 0 0 0 -2.9103 2.3247 0.2950 H 0 0 0 0 0 0 0.7612 5.0187 -0.1507 H 0 0 0 0 0 0 1.1450 3.6294 0.8519 H 0 0 0 0 0 0 1.0044 3.6019 -2.2279 H 0 0 0 0 0 0 2.4870 3.6103 -1.2871 H 0 0 0 0 0 0 -7.3063 0.1732 0.4419 N 0 3 1 0 0 0 -7.0589 0.9408 -0.1764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 53 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 8 53 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04436860 > 2_R_7_4_1_3 > 8_S_53_16_10_9 > 53_S_8_7_6_54 > 37.9884 > 6.37103e-05 > 1 > 2_R_7_4_1_3 > 8_S_53_16_10_9 > 53_S_8_7_6_54 > 2_R_7_4_1_3 > 8_S_53_16_10_9 > 53_S_8_7_6_54 > ZINC04436860-3738 $$$$ ZINC04441366 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.7856 7.1340 -0.0435 C 0 0 0 0 0 0 -2.7581 5.7316 0.0089 C 0 0 0 0 0 0 -1.5107 5.0726 0.0617 C 0 0 0 0 0 0 -0.3510 5.8773 0.0927 C 0 0 0 0 0 0 -0.3764 7.2166 0.0306 N 0 0 0 0 0 0 -1.5695 7.8381 -0.0303 C 0 0 0 0 0 0 -1.4279 3.5481 0.0973 C 0 0 2 0 0 0 -2.4497 3.1716 0.1754 H 0 0 0 0 0 0 -0.6704 3.0566 1.3519 C 0 0 0 0 0 0 -0.6024 1.5253 1.4089 C 0 0 0 0 0 0 0.0107 0.9771 0.1146 C 0 0 0 0 0 0 -0.7676 1.4763 -1.1136 C 0 0 0 0 0 0 -1.3738 3.4900 -2.4372 C 0 0 0 0 0 0 -2.8684 3.1709 -2.7077 C 0 0 0 0 0 0 -3.3360 3.7711 -4.0363 C 0 0 0 0 0 0 -2.5154 4.3296 -4.7598 O 0 0 0 0 0 0 -4.6369 3.6515 -4.3435 N 0 0 0 0 0 0 -5.1727 4.1492 -5.4821 N 0 0 0 0 0 0 -6.4306 3.9724 -5.6821 C 0 0 0 0 0 0 -7.1100 4.4747 -6.8866 C 0 0 0 0 0 0 -6.4034 5.1858 -7.8977 C 0 0 0 0 0 0 -7.0682 5.6636 -9.0506 C 0 0 0 0 0 0 -8.4439 5.4134 -9.1628 C 0 0 0 0 0 0 -9.1353 4.7258 -8.1884 C 0 0 0 0 0 0 -8.4998 4.2407 -7.0346 C 0 0 0 0 0 0 -10.4409 4.6236 -8.5431 O 0 0 0 0 0 0 -10.5540 5.2739 -9.7842 C 0 0 0 0 0 0 -9.2927 5.7651 -10.1605 O 0 0 0 0 0 0 -3.7210 7.6748 -0.0887 H 0 0 0 0 0 0 -3.6859 5.1781 0.0022 H 0 0 0 0 0 0 0.6310 5.4298 0.1344 H 0 0 0 0 0 0 -1.5542 8.9174 -0.0708 H 0 0 0 0 0 0 0.3445 3.4565 1.3781 H 0 0 0 0 0 0 -1.1619 3.4295 2.2530 H 0 0 0 0 0 0 -1.6015 1.1108 1.5561 H 0 0 0 0 0 0 -0.0111 1.2072 2.2699 H 0 0 0 0 0 0 0.0078 -0.1145 0.1388 H 0 0 0 0 0 0 1.0593 1.2727 0.0449 H 0 0 0 0 0 0 -0.2862 1.1026 -2.0193 H 0 0 0 0 0 0 -1.7747 1.0567 -1.0982 H 0 0 0 0 0 0 -1.2118 4.5687 -2.4874 H 0 0 0 0 0 0 -0.7674 3.0838 -3.2497 H 0 0 0 0 0 0 -3.0388 2.0954 -2.7538 H 0 0 0 0 0 0 -3.5043 3.5712 -1.9191 H 0 0 0 0 0 0 -5.2843 3.1771 -3.7326 H 0 0 0 0 0 0 -7.0345 3.4352 -4.9489 H 0 0 0 0 0 0 -5.3429 5.3704 -7.7964 H 0 0 0 0 0 0 -6.5387 6.2037 -9.8218 H 0 0 0 0 0 0 -9.0707 3.7057 -6.2905 H 0 0 0 0 0 0 -11.2597 6.1018 -9.7027 H 0 0 0 0 0 0 -10.9120 4.5700 -10.5368 H 0 0 0 0 0 0 -0.8330 2.9646 -1.1484 N 0 3 1 0 0 0 0.1332 3.2630 -1.1452 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04441366 > 7_S_52_3_9_8 > 52_S_7_13_12_53 > 29.3889 > 0.000135392 > 1 > 7_S_52_3_9_8 > 52_S_7_13_12_53 > 7_S_52_3_9_8 > 52_S_7_13_12_53 > ZINC04441366-3739 $$$$ ZINC04451303 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.3004 -1.2108 5.5463 C 0 0 0 0 0 0 -2.9341 -1.8657 5.5497 C 0 0 0 0 0 0 -2.6458 -2.9084 4.6456 C 0 0 0 0 0 0 -1.3812 -3.5282 4.6628 C 0 0 0 0 0 0 -0.4006 -3.1128 5.5873 C 0 0 0 0 0 0 -0.6945 -2.0802 6.5018 C 0 0 0 0 0 0 -1.9578 -1.4571 6.4815 C 0 0 0 0 0 0 0.9547 -3.7874 5.6100 C 0 0 0 0 0 0 1.7206 -3.5541 4.3963 N 0 0 0 0 0 0 1.8245 -4.3219 3.2510 C 0 0 0 0 0 0 1.1773 -5.4604 3.0742 N 0 0 0 0 0 0 1.5911 -5.8416 1.8125 C 0 0 0 0 0 0 1.2734 -6.9806 1.0457 C 0 0 0 0 0 0 1.8062 -7.1382 -0.2513 C 0 0 0 0 0 0 2.6583 -6.1564 -0.7991 C 0 0 0 0 0 0 2.9850 -5.0054 -0.0546 C 0 0 0 0 0 0 2.4537 -4.8580 1.2410 C 0 0 0 0 0 0 2.5474 -3.8595 2.2090 N 0 0 0 0 0 0 3.2410 -2.5873 2.0728 C 0 0 0 0 0 0 2.3796 -1.5867 1.2812 C 0 0 0 0 0 0 -0.0329 -1.1465 0.9568 C 0 0 0 0 0 0 -1.3702 -0.8573 1.6617 C 0 0 0 0 0 0 -1.2064 0.2921 2.4788 O 0 0 0 0 0 0 -0.2635 0.0802 3.5188 C 0 0 0 0 0 0 1.1192 -0.1809 2.8932 C 0 0 0 0 0 0 -4.9593 -1.7157 6.2537 H 0 0 0 0 0 0 -4.2323 -0.1611 5.8341 H 0 0 0 0 0 0 -4.7595 -1.2599 4.5585 H 0 0 0 0 0 0 -3.4010 -3.2524 3.9526 H 0 0 0 0 0 0 -1.1723 -4.3455 3.9863 H 0 0 0 0 0 0 0.0392 -1.7701 7.2325 H 0 0 0 0 0 0 -2.1814 -0.6770 7.1964 H 0 0 0 0 0 0 0.8069 -4.8613 5.7436 H 0 0 0 0 0 0 1.5286 -3.4480 6.4734 H 0 0 0 0 0 0 2.5136 -2.9549 4.5639 H 0 0 0 0 0 0 0.6231 -7.7356 1.4636 H 0 0 0 0 0 0 1.5637 -8.0220 -0.8280 H 0 0 0 0 0 0 3.0654 -6.2980 -1.7931 H 0 0 0 0 0 0 3.6477 -4.2665 -0.4786 H 0 0 0 0 0 0 4.1821 -2.7659 1.5498 H 0 0 0 0 0 0 3.5125 -2.1947 3.0527 H 0 0 0 0 0 0 2.2171 -2.0016 0.2841 H 0 0 0 0 0 0 2.9259 -0.6552 1.1207 H 0 0 0 0 0 0 -0.1337 -2.0458 0.3461 H 0 0 0 0 0 0 0.2044 -0.3254 0.2773 H 0 0 0 0 0 0 -2.1507 -0.6612 0.9257 H 0 0 0 0 0 0 -1.7006 -1.7111 2.2544 H 0 0 0 0 0 0 -0.5750 -0.7549 4.1390 H 0 0 0 0 0 0 -0.2324 0.9611 4.1608 H 0 0 0 0 0 0 1.8448 -0.3846 3.6819 H 0 0 0 0 0 0 1.4531 0.7218 2.3779 H 0 0 0 0 0 0 1.0695 -1.3206 1.9394 N 0 3 0 0 0 0 0.8404 -2.1472 2.4828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04451303 > 13.3051 > 0.000109046 > 1 > ZINC04451303-3740 $$$$ ZINC04452656 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.8507 -4.7314 7.1278 C 0 0 0 0 0 0 5.9887 -4.4982 6.3108 O 0 0 0 0 0 0 5.8687 -3.6164 5.2601 C 0 0 0 0 0 0 7.0104 -3.4182 4.4618 C 0 0 0 0 0 0 6.9812 -2.5352 3.3657 C 0 0 0 0 0 0 5.8040 -1.8234 3.0421 C 0 0 0 0 0 0 4.6527 -2.0252 3.8425 C 0 0 0 0 0 0 4.6840 -2.9110 4.9384 C 0 0 0 0 0 0 5.8255 -0.8876 1.8781 C 0 0 0 0 0 0 6.7303 -0.9181 1.0410 O 0 0 0 0 0 0 4.7508 0.1210 1.7640 C 0 0 0 0 0 0 4.5472 0.7775 0.6044 C 0 0 0 0 0 0 3.5276 1.7894 0.3765 C 0 0 0 0 0 0 3.5822 2.7713 -0.5452 C 0 0 0 0 0 0 2.3722 3.6777 -0.6163 C 0 0 0 0 0 0 1.5280 2.9956 0.4284 C 0 0 0 0 0 0 2.1965 1.8981 0.9886 C 0 0 0 0 0 0 1.5531 1.0887 1.9462 C 0 0 0 0 0 0 0.2432 1.4295 2.3492 C 0 0 0 0 0 0 -0.4143 2.5518 1.7945 C 0 0 0 0 0 0 0.2240 3.3460 0.8187 C 0 0 0 0 0 0 4.7932 2.2043 -2.6580 C 0 0 0 0 0 0 5.7581 2.7704 -3.7157 C 0 0 0 0 0 0 7.1293 3.0891 -3.1014 C 0 0 0 0 0 0 6.9695 4.0152 -1.8867 C 0 0 0 0 0 0 5.9838 3.4215 -0.8644 C 0 0 0 0 0 0 4.0250 -5.1506 6.5513 H 0 0 0 0 0 0 5.1078 -5.4510 7.9050 H 0 0 0 0 0 0 4.5204 -3.8169 7.6222 H 0 0 0 0 0 0 7.9197 -3.9534 4.6956 H 0 0 0 0 0 0 7.8777 -2.4083 2.7744 H 0 0 0 0 0 0 3.7200 -1.5274 3.6285 H 0 0 0 0 0 0 3.7824 -3.0374 5.5183 H 0 0 0 0 0 0 4.1542 0.3318 2.6359 H 0 0 0 0 0 0 5.1880 0.5127 -0.2231 H 0 0 0 0 0 0 1.8844 3.6516 -1.5918 H 0 0 0 0 0 0 2.5996 4.7045 -0.3260 H 0 0 0 0 0 0 2.0219 0.2131 2.3662 H 0 0 0 0 0 0 -0.2675 0.8233 3.0845 H 0 0 0 0 0 0 -1.4184 2.7958 2.1134 H 0 0 0 0 0 0 -0.2862 4.1943 0.3841 H 0 0 0 0 0 0 5.1417 1.2248 -2.3293 H 0 0 0 0 0 0 3.8108 2.0485 -3.1078 H 0 0 0 0 0 0 5.3373 3.6709 -4.1668 H 0 0 0 0 0 0 5.8773 2.0542 -4.5312 H 0 0 0 0 0 0 7.7785 3.5528 -3.8469 H 0 0 0 0 0 0 7.6263 2.1643 -2.8008 H 0 0 0 0 0 0 6.6284 4.9992 -2.2134 H 0 0 0 0 0 0 7.9413 4.1755 -1.4155 H 0 0 0 0 0 0 5.8438 4.1237 -0.0405 H 0 0 0 0 0 0 6.4109 2.5158 -0.4319 H 0 0 0 0 0 0 4.6702 3.1274 -1.4986 N 0 3 0 0 0 0 4.3994 4.0073 -1.9133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04452656 > 76.1723 > 0.0001291 > 1 > ZINC04452656-3741 $$$$ ZINC04453666 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.5453 8.4721 -1.8703 C 0 0 0 0 0 0 2.7888 7.4088 -0.5029 C 0 0 0 0 0 0 1.8734 6.1830 -0.3965 C 0 0 0 0 0 0 1.0645 5.9720 -1.5973 N 0 0 0 0 0 0 1.6648 6.1716 -2.9141 C 0 0 0 0 0 0 2.5996 7.3951 -2.9492 C 0 0 0 0 0 0 0.0222 5.0485 -1.4765 C 0 0 0 0 0 0 -1.0087 4.8145 -2.3387 C 0 0 0 0 0 0 -1.8070 3.8269 -1.6878 C 0 0 0 0 0 0 -1.2079 3.5533 -0.4847 C 0 0 0 0 0 0 -0.0757 4.2975 -0.3593 O 0 0 0 0 0 0 -1.5395 2.6812 0.6026 C 0 0 0 0 0 0 -0.8645 2.4306 1.7437 C 0 0 0 0 0 0 -1.3815 1.5284 2.7194 C 0 0 0 0 0 0 -1.8193 0.7530 3.4583 N 0 0 0 0 0 0 0.4198 3.0377 2.0764 C 0 0 0 0 0 0 1.5841 2.4861 1.6799 N 0 0 0 0 0 0 1.6652 1.6008 1.2050 H 0 0 0 0 0 0 2.5902 3.3678 2.0297 C 0 0 0 0 0 0 3.9856 3.3834 1.8571 C 0 0 0 0 0 0 4.7206 4.4853 2.3400 C 0 0 0 0 0 0 4.0583 5.5540 2.9815 C 0 0 0 0 0 0 2.6558 5.5306 3.1423 C 0 0 0 0 0 0 1.9000 4.4352 2.6757 C 0 0 0 0 0 0 0.5359 4.2148 2.6935 N 0 0 0 0 0 0 5.2503 8.4038 -1.0400 H 0 0 0 0 0 0 5.1202 8.3958 -2.7946 H 0 0 0 0 0 0 4.0832 9.4606 -1.8401 H 0 0 0 0 0 0 2.1939 8.3210 -0.4241 H 0 0 0 0 0 0 3.4829 7.4115 0.3398 H 0 0 0 0 0 0 1.2212 6.2978 0.4727 H 0 0 0 0 0 0 2.4681 5.2858 -0.2156 H 0 0 0 0 0 0 2.2154 5.2677 -3.1815 H 0 0 0 0 0 0 0.8872 6.2921 -3.6705 H 0 0 0 0 0 0 2.0040 8.3103 -2.9413 H 0 0 0 0 0 0 3.1603 7.3953 -3.8856 H 0 0 0 0 0 0 -1.1882 5.2883 -3.2921 H 0 0 0 0 0 0 -2.7235 3.3828 -2.0499 H 0 0 0 0 0 0 -2.4785 2.1600 0.4815 H 0 0 0 0 0 0 4.4924 2.5526 1.3877 H 0 0 0 0 0 0 5.7998 4.4958 2.2501 H 0 0 0 0 0 0 4.6310 6.3802 3.3823 H 0 0 0 0 0 0 2.1433 6.3312 3.6551 H 0 0 0 0 0 0 3.5258 7.4005 -1.7888 N 0 3 0 0 0 0 4.0097 6.5139 -1.8149 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 44 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04453666 > 37.8844 > 0.000112494 > 1 > ZINC04453666-3742 $$$$ ZINC04454514 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9545 2.5229 -1.6023 C 0 0 0 0 0 0 1.6437 1.9148 -0.2303 C 0 0 1 0 0 0 2.5256 1.3673 0.1061 H 0 0 0 0 0 0 1.2811 2.9838 0.8236 C 0 0 0 0 0 0 1.9450 1.6634 2.8533 C 0 0 0 0 0 0 1.5393 1.7098 4.3228 C 0 0 0 0 0 0 0.8889 3.0831 4.4609 C 0 0 0 0 0 0 0.2844 3.3732 3.0805 C 0 0 0 0 0 0 0.5074 1.0764 -0.3543 O 0 0 0 0 0 0 0.5850 -0.2347 -0.0542 C 0 0 0 0 0 0 1.6317 -0.8256 0.2053 O 0 0 0 0 0 0 -0.8175 -0.8459 0.1224 C 0 0 0 0 0 0 -0.9056 -2.3756 0.1820 C 0 0 0 0 0 0 -0.0522 -3.1669 0.9903 C 0 0 0 0 0 0 -0.1866 -4.5684 1.0163 C 0 0 0 0 0 0 -1.1780 -5.1967 0.2410 C 0 0 0 0 0 0 -2.0363 -4.4215 -0.5595 C 0 0 0 0 0 0 -1.9011 -3.0202 -0.5867 C 0 0 0 0 0 0 -1.5253 -0.1429 1.2836 C 0 0 0 0 0 0 -1.2388 -0.4707 2.6294 C 0 0 0 0 0 0 -1.8848 0.2071 3.6812 C 0 0 0 0 0 0 -2.8172 1.2224 3.3987 C 0 0 0 0 0 0 -3.1055 1.5580 2.0628 C 0 0 0 0 0 0 -2.4639 0.8774 1.0103 C 0 0 0 0 0 0 2.1945 1.7437 -2.3270 H 0 0 0 0 0 0 1.1081 3.0884 -1.9938 H 0 0 0 0 0 0 2.8115 3.1954 -1.5515 H 0 0 0 0 0 0 2.1186 3.6691 0.9665 H 0 0 0 0 0 0 0.4518 3.5840 0.4440 H 0 0 0 0 0 0 2.0626 0.6396 2.4947 H 0 0 0 0 0 0 2.9026 2.1729 2.7279 H 0 0 0 0 0 0 2.3836 1.5709 5.0005 H 0 0 0 0 0 0 0.8119 0.9259 4.5389 H 0 0 0 0 0 0 1.6512 3.8289 4.6941 H 0 0 0 0 0 0 0.1468 3.1160 5.2606 H 0 0 0 0 0 0 0.4832 4.4071 2.7910 H 0 0 0 0 0 0 -0.7988 3.2453 3.0931 H 0 0 0 0 0 0 -1.3543 -0.5645 -0.7842 H 0 0 0 0 0 0 0.7194 -2.7166 1.5959 H 0 0 0 0 0 0 0.4720 -5.1653 1.6311 H 0 0 0 0 0 0 -1.2815 -6.2725 0.2614 H 0 0 0 0 0 0 -2.8010 -4.9040 -1.1519 H 0 0 0 0 0 0 -2.5768 -2.4447 -1.2032 H 0 0 0 0 0 0 -0.5430 -1.2621 2.8685 H 0 0 0 0 0 0 -1.6864 -0.0714 4.7075 H 0 0 0 0 0 0 -3.3329 1.7244 4.2063 H 0 0 0 0 0 0 -3.8414 2.3205 1.8453 H 0 0 0 0 0 0 -2.7112 1.1342 -0.0110 H 0 0 0 0 0 0 0.8782 2.3974 2.1323 N 0 3 0 0 0 0 0.1383 1.7263 1.9499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04454514 > 2_S_9_4_1_3 > 65.2778 > 7.59744e-05 > 1 > 2_S_9_4_1_3 > 2_S_9_4_1_3 > ZINC04454514-3743 $$$$ ZINC04454708 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.6555 7.1496 -0.4158 C 0 0 0 0 0 0 -1.6327 5.7523 -0.1612 O 0 0 0 0 0 0 -2.7434 5.1687 0.4155 C 0 0 0 0 0 0 -3.9939 5.8324 0.5106 C 0 0 0 0 0 0 -5.1135 5.1906 1.0756 C 0 0 0 0 0 0 -6.3509 5.8622 1.1639 C 0 0 0 0 0 0 -7.4661 5.2167 1.7328 C 0 0 0 0 0 0 -7.3480 3.8992 2.2157 C 0 0 0 0 0 0 -6.1148 3.2242 2.1290 C 0 0 0 0 0 0 -4.9967 3.8666 1.5576 C 0 0 0 0 0 0 -3.7614 3.1994 1.4661 C 0 0 0 0 0 0 -2.6353 3.8369 0.8966 C 0 0 0 0 0 0 -1.3337 3.0903 0.8383 C 0 0 0 0 0 0 -0.2885 3.5748 1.2715 O 0 0 0 0 0 0 -1.4223 1.8794 0.2613 N 0 0 0 0 0 0 -0.3766 0.9457 0.0439 C 0 0 0 0 0 0 0.7096 0.8005 0.9382 C 0 0 0 0 0 0 1.7296 -0.1317 0.6750 C 0 0 0 0 0 0 1.6761 -0.9320 -0.4853 C 0 0 0 0 0 0 0.5738 -0.8178 -1.3596 C 0 0 0 0 0 0 -0.4498 0.1118 -1.0912 C 0 0 0 0 0 0 2.8116 -1.8885 -0.7942 C 0 0 0 0 0 0 3.7915 -0.5927 -2.6796 C 0 0 0 0 0 0 5.0342 0.1899 -3.1404 C 0 0 0 0 0 0 6.1657 -0.6665 -3.0652 O 0 0 0 0 0 0 6.4432 -1.1058 -1.7430 C 0 0 0 0 0 0 5.2466 -1.9313 -1.2341 C 0 0 0 0 0 0 -2.3597 7.3980 -1.2107 H 0 0 0 0 0 0 -1.9059 7.7172 0.4817 H 0 0 0 0 0 0 -0.6663 7.4707 -0.7418 H 0 0 0 0 0 0 -4.1199 6.8399 0.1462 H 0 0 0 0 0 0 -6.4521 6.8743 0.7995 H 0 0 0 0 0 0 -8.4123 5.7342 1.8013 H 0 0 0 0 0 0 -8.2041 3.4072 2.6548 H 0 0 0 0 0 0 -6.0351 2.2148 2.5051 H 0 0 0 0 0 0 -3.6728 2.1951 1.8546 H 0 0 0 0 0 0 -2.3200 1.6762 -0.1491 H 0 0 0 0 0 0 0.7718 1.4037 1.8341 H 0 0 0 0 0 0 2.5470 -0.2160 1.3771 H 0 0 0 0 0 0 0.5035 -1.4326 -2.2462 H 0 0 0 0 0 0 -1.2829 0.1945 -1.7758 H 0 0 0 0 0 0 3.0691 -2.4114 0.1291 H 0 0 0 0 0 0 2.4921 -2.6536 -1.5047 H 0 0 0 0 0 0 3.5887 -1.4039 -3.3815 H 0 0 0 0 0 0 2.9252 0.0703 -2.7052 H 0 0 0 0 0 0 5.1902 1.0828 -2.5322 H 0 0 0 0 0 0 4.9094 0.5250 -4.1709 H 0 0 0 0 0 0 6.6439 -0.2525 -1.0927 H 0 0 0 0 0 0 7.3468 -1.7167 -1.7541 H 0 0 0 0 0 0 5.4320 -2.2459 -0.2054 H 0 0 0 0 0 0 5.1502 -2.8410 -1.8304 H 0 0 0 0 0 0 3.9883 -1.1453 -1.3119 N 0 3 0 0 0 0 4.0917 -0.3524 -0.6920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04454708 > 55.9967 > 6.34638e-05 > 1 > ZINC04454708-3744 $$$$ ZINC04455728 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.3675 -6.1365 -1.4846 C 0 0 0 0 0 0 1.9122 -5.0190 0.1687 C 0 0 0 0 0 0 0.6442 -4.1648 0.3541 C 0 0 0 0 0 0 0.7029 -2.9360 -0.4400 N 0 0 0 0 0 0 1.0356 -3.1266 -1.8533 C 0 0 0 0 0 0 2.3109 -3.9698 -2.0234 C 0 0 0 0 0 0 0.3928 -1.7216 0.0813 C 0 0 0 0 0 0 -0.6283 -1.5925 1.0476 C 0 0 0 0 0 0 -0.9360 -0.3342 1.5986 C 0 0 0 0 0 0 -0.2345 0.8277 1.2079 C 0 0 0 0 0 0 0.7781 0.7055 0.2179 C 0 0 0 0 0 0 1.0852 -0.5592 -0.3253 C 0 0 0 0 0 0 1.6861 2.0952 -0.3991 S 0 0 0 0 0 0 0.9984 2.2805 -2.0265 C 0 0 0 0 0 0 1.8674 2.1210 -3.1240 C 0 0 0 0 0 0 1.3922 2.2719 -4.4389 C 0 0 0 0 0 0 0.0410 2.5913 -4.6605 C 0 0 0 0 0 0 -0.8308 2.7591 -3.5649 C 0 0 0 0 0 0 -0.3702 2.6081 -2.2270 C 0 0 0 0 0 0 -1.2112 2.7492 -1.1779 N 0 0 0 0 0 0 -2.4967 3.0779 -1.3960 C 0 0 0 0 0 0 -3.0297 3.2505 -2.6826 C 0 0 0 0 0 0 -2.1817 3.0883 -3.7903 C 0 0 0 0 0 0 -0.5876 2.1092 1.8500 N 0 3 0 0 0 0 -1.7822 2.3405 2.0197 O 0 0 0 0 0 0 0.3156 2.8188 2.2785 O 0 5 0 0 0 0 3.2253 -7.0935 -0.9797 H 0 0 0 0 0 0 3.5100 -6.3449 -2.5462 H 0 0 0 0 0 0 4.2861 -5.6871 -1.1028 H 0 0 0 0 0 0 2.7608 -4.5172 0.6385 H 0 0 0 0 0 0 1.7873 -5.9729 0.6842 H 0 0 0 0 0 0 0.5336 -3.9362 1.4160 H 0 0 0 0 0 0 -0.2455 -4.7284 0.0672 H 0 0 0 0 0 0 0.1920 -3.6237 -2.3358 H 0 0 0 0 0 0 1.1450 -2.1767 -2.3784 H 0 0 0 0 0 0 3.1757 -3.4038 -1.6711 H 0 0 0 0 0 0 2.4756 -4.1705 -3.0835 H 0 0 0 0 0 0 -1.2015 -2.4482 1.3729 H 0 0 0 0 0 0 -1.7189 -0.2511 2.3389 H 0 0 0 0 0 0 1.8782 -0.6126 -1.0546 H 0 0 0 0 0 0 2.9106 1.9001 -2.9514 H 0 0 0 0 0 0 2.0689 2.1629 -5.2762 H 0 0 0 0 0 0 -0.3199 2.7206 -5.6715 H 0 0 0 0 0 0 -3.1180 3.1971 -0.5195 H 0 0 0 0 0 0 -4.0708 3.5142 -2.8098 H 0 0 0 0 0 0 -2.5639 3.2213 -4.7920 H 0 0 0 0 0 0 2.2038 -5.2448 -1.2698 N 0 3 0 0 0 0 1.3904 -5.7143 -1.6420 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 47 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 47 48 1 0 0 0 M CHG 3 24 1 26 -1 47 1 M END > ZINC04455728 > 60.5716 > 0.000101176 > 1 > ZINC04455728-3745 $$$$ ZINC04455937 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.9956 -5.0496 -0.0101 C 0 0 0 0 0 0 6.1317 -4.0397 -0.7757 C 0 0 0 0 0 0 6.1166 -2.7848 -0.1069 O 0 0 0 0 0 0 5.1833 -2.4982 0.8117 C 0 0 0 0 0 0 4.2936 -3.2842 1.1420 O 0 0 0 0 0 0 5.3427 -1.1688 1.3961 C 0 0 0 0 0 0 6.4896 -0.2924 1.3649 C 0 0 0 0 0 0 7.7855 -0.3470 0.7937 C 0 0 0 0 0 0 8.7124 0.6977 0.9650 C 0 0 0 0 0 0 8.3719 1.8349 1.7201 C 0 0 0 0 0 0 7.0973 1.9184 2.3066 C 0 0 0 0 0 0 6.1759 0.8697 2.1279 C 0 0 0 0 0 0 4.8842 0.6941 2.5973 N 0 0 0 0 0 0 4.3698 -0.5130 2.1243 C 0 0 0 0 0 0 2.9612 -0.9246 2.4668 C 0 0 0 0 0 0 1.4432 -1.2332 4.3938 C 0 0 0 0 0 0 1.3851 -1.4598 5.9146 C 0 0 0 0 0 0 2.0531 -2.7864 6.3016 C 0 0 0 0 0 0 3.4838 -2.8425 5.7483 C 0 0 0 0 0 0 3.5052 -2.5851 4.2313 C 0 0 0 0 0 0 4.2079 1.6042 3.4324 C 0 0 0 0 0 0 3.2216 2.4587 2.8996 C 0 0 0 0 0 0 2.5070 3.3201 3.7544 C 0 0 0 0 0 0 2.7806 3.3289 5.1364 C 0 0 0 0 0 0 3.7754 2.4833 5.6653 C 0 0 0 0 0 0 4.4918 1.6206 4.8136 C 0 0 0 0 0 0 9.9414 0.5885 0.3915 O 0 0 0 0 0 0 8.0162 -4.6838 0.1065 H 0 0 0 0 0 0 6.5918 -5.2484 0.9826 H 0 0 0 0 0 0 7.0433 -5.9989 -0.5443 H 0 0 0 0 0 0 5.1214 -4.4254 -0.9218 H 0 0 0 0 0 0 6.5502 -3.8867 -1.7708 H 0 0 0 0 0 0 8.0832 -1.2043 0.2085 H 0 0 0 0 0 0 9.0778 2.6428 1.8558 H 0 0 0 0 0 0 6.8300 2.7888 2.8872 H 0 0 0 0 0 0 2.5862 -1.7270 1.8332 H 0 0 0 0 0 0 2.2976 -0.0862 2.2519 H 0 0 0 0 0 0 0.8366 -1.9810 3.8788 H 0 0 0 0 0 0 1.0067 -0.2593 4.1637 H 0 0 0 0 0 0 0.3470 -1.4570 6.2524 H 0 0 0 0 0 0 1.8734 -0.6338 6.4354 H 0 0 0 0 0 0 2.0637 -2.9015 7.3872 H 0 0 0 0 0 0 1.4711 -3.6241 5.9125 H 0 0 0 0 0 0 4.1073 -2.1080 6.2613 H 0 0 0 0 0 0 3.9260 -3.8167 5.9657 H 0 0 0 0 0 0 3.0082 -3.4021 3.7041 H 0 0 0 0 0 0 4.5417 -2.5818 3.8909 H 0 0 0 0 0 0 3.0158 2.4654 1.8379 H 0 0 0 0 0 0 1.7578 3.9868 3.3494 H 0 0 0 0 0 0 2.2408 4.0027 5.7886 H 0 0 0 0 0 0 3.9992 2.5132 6.7231 H 0 0 0 0 0 0 5.2686 0.9892 5.2228 H 0 0 0 0 0 0 10.5084 1.3358 0.5143 H 0 0 0 0 0 0 2.8432 -1.2938 3.8974 N 0 3 0 0 0 0 3.3508 -0.5703 4.3884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04455937 > 17.8296 > 5.86808e-05 > 1 > ZINC04455937-3746 $$$$ ZINC04455946 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.6441 -6.6257 -4.3994 C 0 0 0 0 0 0 1.8098 -6.9429 -3.1548 C 0 0 0 0 0 0 1.7201 -5.7818 -2.3400 O 0 0 0 0 0 0 1.0217 -5.8392 -1.1905 C 0 0 0 0 0 0 0.4751 -6.8688 -0.8068 O 0 0 0 0 0 0 1.0200 -4.5834 -0.4394 C 0 0 0 0 0 0 0.7325 -4.4436 0.9659 C 0 0 0 0 0 0 0.3877 -5.3363 2.0102 C 0 0 0 0 0 0 0.1805 -4.8848 3.3269 C 0 0 0 0 0 0 0.3133 -3.5194 3.6400 C 0 0 0 0 0 0 0.6570 -2.6078 2.6265 C 0 0 0 0 0 0 0.8606 -3.0694 1.3125 C 0 0 0 0 0 0 1.2059 -2.4041 0.1476 N 0 0 0 0 0 0 1.2702 -3.3084 -0.9163 C 0 0 0 0 0 0 1.5950 -2.8084 -2.3009 C 0 0 0 0 0 0 4.0449 -3.3112 -2.1730 C 0 0 0 0 0 0 5.2948 -2.6830 -2.7823 C 0 0 0 0 0 0 4.7477 -1.9170 -3.9864 C 0 0 0 0 0 0 3.3134 -1.5295 -3.5944 C 0 0 0 0 0 0 1.4513 -1.0192 0.0723 C 0 0 0 0 0 0 0.4901 -0.1576 -0.4943 C 0 0 0 0 0 0 0.7709 1.2165 -0.6210 C 0 0 0 0 0 0 2.0070 1.7276 -0.1789 C 0 0 0 0 0 0 2.9612 0.8675 0.3992 C 0 0 0 0 0 0 2.6841 -0.5071 0.5271 C 0 0 0 0 0 0 -0.1476 -5.7877 4.2905 O 0 0 0 0 0 0 2.1959 -5.8220 -4.9834 H 0 0 0 0 0 0 3.6599 -6.3346 -4.1329 H 0 0 0 0 0 0 2.7130 -7.5025 -5.0445 H 0 0 0 0 0 0 2.2684 -7.7581 -2.5924 H 0 0 0 0 0 0 0.8102 -7.2700 -3.4463 H 0 0 0 0 0 0 0.2761 -6.3906 1.7987 H 0 0 0 0 0 0 0.1538 -3.1640 4.6487 H 0 0 0 0 0 0 0.7560 -1.5584 2.8608 H 0 0 0 0 0 0 1.4176 -3.5491 -3.0778 H 0 0 0 0 0 0 0.9134 -1.9934 -2.5482 H 0 0 0 0 0 0 4.1742 -3.5725 -1.1211 H 0 0 0 0 0 0 3.7995 -4.2241 -2.7173 H 0 0 0 0 0 0 6.0500 -3.4219 -3.0571 H 0 0 0 0 0 0 5.7532 -1.9907 -2.0734 H 0 0 0 0 0 0 4.7279 -2.5714 -4.8602 H 0 0 0 0 0 0 5.3623 -1.0526 -4.2448 H 0 0 0 0 0 0 2.6261 -1.7489 -4.4141 H 0 0 0 0 0 0 3.2352 -0.4623 -3.3783 H 0 0 0 0 0 0 -0.4669 -0.5411 -0.8212 H 0 0 0 0 0 0 0.0316 1.8845 -1.0420 H 0 0 0 0 0 0 2.2135 2.7866 -0.2619 H 0 0 0 0 0 0 3.8972 1.2702 0.7623 H 0 0 0 0 0 0 3.4119 -1.1583 0.9921 H 0 0 0 0 0 0 -0.3142 -5.4201 5.1459 H 0 0 0 0 0 0 2.9844 -2.3003 -2.3716 N 0 3 0 0 0 0 3.0684 -1.6505 -1.6000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04455946 > 33.4608 > 7.92658e-05 > 1 > ZINC04455946-3747 $$$$ ZINC04457570 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 1.7133 0.8290 2.9590 C 0 0 0 0 0 0 1.6393 2.1265 2.3870 O 0 0 0 0 0 0 0.9156 2.2843 1.2258 C 0 0 0 0 0 0 0.2292 1.2368 0.5639 C 0 0 0 0 0 0 -0.4931 1.4954 -0.6163 C 0 0 0 0 0 0 -0.5330 2.7968 -1.1507 C 0 0 0 0 0 0 0.1569 3.8510 -0.5129 C 0 0 0 0 0 0 0.8672 3.5821 0.6807 C 0 0 0 0 0 0 0.0922 5.2244 -1.0930 C 0 0 0 0 0 0 -0.8604 5.5882 -1.7853 O 0 0 0 0 0 0 1.1980 6.1486 -0.8165 C 0 0 0 0 0 0 1.1753 7.4412 -0.3281 C 0 0 0 0 0 0 2.5233 8.0019 -0.2236 C 0 0 0 0 0 0 3.0424 9.2533 0.2224 C 0 0 0 0 0 0 4.4443 9.4804 0.1927 C 0 0 0 0 0 0 5.2954 8.4584 -0.2978 C 0 0 0 0 0 0 4.8606 7.2606 -0.7303 N 0 0 0 0 0 0 3.5122 7.0719 -0.6805 C 0 0 0 0 0 0 2.7917 5.5679 -1.2138 S 0 0 0 0 0 0 6.8063 8.6282 -0.3554 C 0 0 0 0 0 0 7.2620 10.0886 -0.2527 C 0 0 0 0 0 0 6.5362 10.8060 0.8871 C 0 0 0 0 0 0 5.0186 10.8194 0.6588 C 0 0 0 0 0 0 2.1314 10.3055 0.7078 C 0 0 0 0 0 0 1.6548 10.3017 2.0331 C 0 0 0 0 0 0 0.7739 11.3154 2.4473 C 0 0 0 0 0 0 0.3979 12.2987 1.5178 C 0 0 0 0 0 0 0.8412 12.3119 0.2471 N 0 0 0 0 0 0 1.6879 11.3382 -0.1418 C 0 0 0 0 0 0 0.0272 8.1718 0.0505 N 0 0 0 0 0 0 0.7258 0.4606 3.2403 H 0 0 0 0 0 0 2.1844 0.1192 2.2778 H 0 0 0 0 0 0 2.3197 0.8690 3.8638 H 0 0 0 0 0 0 0.2364 0.2268 0.9436 H 0 0 0 0 0 0 -1.0202 0.6932 -1.1125 H 0 0 0 0 0 0 -1.0945 2.9856 -2.0558 H 0 0 0 0 0 0 1.3838 4.3763 1.2004 H 0 0 0 0 0 0 7.2333 8.0532 0.4669 H 0 0 0 0 0 0 7.1910 8.1857 -1.2755 H 0 0 0 0 0 0 7.0449 10.6013 -1.1907 H 0 0 0 0 0 0 8.3425 10.1350 -0.1147 H 0 0 0 0 0 0 6.9062 11.8258 1.0006 H 0 0 0 0 0 0 6.7564 10.2932 1.8246 H 0 0 0 0 0 0 4.7760 11.5645 -0.1000 H 0 0 0 0 0 0 4.5275 11.1405 1.5781 H 0 0 0 0 0 0 1.9587 9.5262 2.7211 H 0 0 0 0 0 0 0.3903 11.3382 3.4564 H 0 0 0 0 0 0 -0.2786 13.0917 1.8004 H 0 0 0 0 0 0 2.0202 11.3805 -1.1688 H 0 0 0 0 0 0 -0.8814 7.8854 -0.2967 H 0 0 0 0 0 0 0.1072 9.1650 0.2330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC04457570 > 49.3471 > 9.88211e-05 > 1 > ZINC04457570-3748 $$$$ ZINC04458886 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.5649 0.5147 4.5393 C 0 0 0 0 0 0 2.8147 1.1617 3.3922 C 0 0 0 0 0 0 1.4104 1.0723 3.3153 C 0 0 0 0 0 0 0.7225 1.6621 2.2385 C 0 0 0 0 0 0 1.4363 2.3409 1.2267 C 0 0 0 0 0 0 2.8435 2.4239 1.3026 C 0 0 0 0 0 0 3.5281 1.8409 2.3854 C 0 0 0 0 0 0 0.6843 2.9878 0.0792 C 0 0 0 0 0 0 1.0955 5.3641 0.6327 C 0 0 0 0 0 0 1.0571 5.9411 2.0048 C 0 0 0 0 0 0 0.9706 7.2083 2.5080 C 0 0 0 0 0 0 0.8940 7.0642 3.9215 C 0 0 0 0 0 0 0.9494 5.7239 4.1862 C 0 0 0 0 0 0 1.0504 5.0278 3.0163 O 0 0 0 0 0 0 0.8766 4.9965 5.4676 C 0 0 0 0 0 0 0.4317 5.5429 6.4723 O 0 0 0 0 0 0 1.3311 3.7385 5.4515 N 0 0 0 0 0 0 1.1143 2.7637 6.5128 C 0 0 0 0 0 0 -0.3328 2.4408 6.7080 C 0 0 0 0 0 0 -1.3293 2.9831 7.4704 C 0 0 0 0 0 0 -2.4993 2.2188 7.2061 C 0 0 0 0 0 0 -2.1315 1.2698 6.2953 C 0 0 0 0 0 0 -0.8154 1.3999 5.9710 O 0 0 0 0 0 0 -1.2407 4.6421 -0.0787 C 0 0 0 0 0 0 -2.3152 3.5939 0.2999 C 0 0 0 0 0 0 -1.7638 5.9943 0.4674 C 0 0 0 0 0 0 -1.1378 4.7341 -1.6177 C 0 0 0 0 0 0 3.9968 1.2749 5.1909 H 0 0 0 0 0 0 2.9105 -0.1187 5.1395 H 0 0 0 0 0 0 4.3752 -0.1094 4.1604 H 0 0 0 0 0 0 0.8552 0.5423 4.0783 H 0 0 0 0 0 0 -0.3544 1.5710 2.2001 H 0 0 0 0 0 0 3.4175 2.9235 0.5346 H 0 0 0 0 0 0 4.6073 1.9012 2.4350 H 0 0 0 0 0 0 1.3413 3.1465 -0.7781 H 0 0 0 0 0 0 -0.0607 2.2691 -0.2559 H 0 0 0 0 0 0 2.1047 4.9925 0.4548 H 0 0 0 0 0 0 0.9440 6.1355 -0.1220 H 0 0 0 0 0 0 0.9476 8.1296 1.9415 H 0 0 0 0 0 0 0.8021 7.8398 4.6705 H 0 0 0 0 0 0 1.7162 3.3922 4.5865 H 0 0 0 0 0 0 1.6694 1.8549 6.2851 H 0 0 0 0 0 0 1.5310 3.1513 7.4441 H 0 0 0 0 0 0 -1.2229 3.8293 8.1355 H 0 0 0 0 0 0 -3.4842 2.3461 7.6329 H 0 0 0 0 0 0 -2.6561 0.4644 5.8010 H 0 0 0 0 0 0 -2.3751 3.4444 1.3794 H 0 0 0 0 0 0 -3.3070 3.9143 -0.0256 H 0 0 0 0 0 0 -2.1623 2.6194 -0.1625 H 0 0 0 0 0 0 -1.1551 6.8477 0.1687 H 0 0 0 0 0 0 -2.7681 6.2074 0.0961 H 0 0 0 0 0 0 -1.8291 5.9971 1.5572 H 0 0 0 0 0 0 -0.8621 3.7842 -2.0772 H 0 0 0 0 0 0 -2.0963 5.0205 -2.0551 H 0 0 0 0 0 0 -0.4121 5.4806 -1.9422 H 0 0 0 0 0 0 0.0853 4.2731 0.5333 N 0 3 1 0 0 0 -0.1165 4.0973 1.5102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 56 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 56 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04458886 > 56_S_24_9_8_57 > 7.8322 > 7.03825e-05 > 1 > 56_S_24_9_8_57 > 56_S_24_9_8_57 > ZINC04458886-3749 $$$$ ZINC04458980 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.5724 9.8356 1.5798 C 0 0 0 0 0 0 -0.1911 8.5290 1.5136 C 0 0 0 0 0 0 -1.2753 8.2958 2.3839 C 0 0 0 0 0 0 -1.9741 7.0745 2.3289 C 0 0 0 0 0 0 -1.5914 6.0839 1.4040 C 0 0 0 0 0 0 -0.5065 6.3100 0.5307 C 0 0 0 0 0 0 0.1927 7.5343 0.5914 C 0 0 0 0 0 0 -0.0892 5.2390 -0.4675 C 0 0 0 0 0 0 -0.0805 5.7516 -1.8336 N 0 0 0 0 0 0 -1.1589 6.1562 -2.6243 C 0 0 0 0 0 0 -0.6831 6.5976 -3.8386 C 0 0 0 0 0 0 0.7438 6.4744 -3.8150 C 0 0 0 0 0 0 1.0451 5.9657 -2.5978 C 0 0 0 0 0 0 2.7405 5.7332 -2.3226 S 0 0 0 0 0 0 3.0586 6.3447 -3.9377 C 0 0 0 0 0 0 1.9063 6.6966 -4.6079 C 0 0 0 0 0 0 -2.5519 6.0709 -2.1461 C 0 0 0 0 0 0 -2.9633 5.1498 -1.4424 O 0 0 0 0 0 0 -3.3310 7.1043 -2.4805 N 0 0 0 0 0 0 -4.6766 7.3009 -1.9568 C 0 0 0 0 0 0 -5.6788 6.2736 -2.5340 C 0 0 0 0 0 0 -7.1417 5.8684 -0.5697 C 0 0 0 0 0 0 -8.5733 6.0032 -0.0180 C 0 0 0 0 0 0 -9.4730 5.3576 -0.9075 O 0 0 0 0 0 0 -9.4848 5.9371 -2.2038 C 0 0 0 0 0 0 -8.0822 5.7952 -2.8244 C 0 0 0 0 0 0 1.4072 9.7470 2.2756 H 0 0 0 0 0 0 0.9704 10.1045 0.6008 H 0 0 0 0 0 0 -0.0704 10.6490 1.9171 H 0 0 0 0 0 0 -1.5663 9.0475 3.1038 H 0 0 0 0 0 0 -2.7965 6.8939 3.0054 H 0 0 0 0 0 0 -2.1303 5.1479 1.3667 H 0 0 0 0 0 0 1.0280 7.7062 -0.0738 H 0 0 0 0 0 0 0.9097 4.8886 -0.2067 H 0 0 0 0 0 0 -0.7414 4.3671 -0.4147 H 0 0 0 0 0 0 -1.2344 6.9694 -4.6889 H 0 0 0 0 0 0 4.0781 6.4051 -4.2918 H 0 0 0 0 0 0 1.8630 7.0952 -5.6112 H 0 0 0 0 0 0 -2.8818 7.8454 -3.0001 H 0 0 0 0 0 0 -4.6210 7.2382 -0.8686 H 0 0 0 0 0 0 -4.9898 8.3180 -2.1944 H 0 0 0 0 0 0 -5.7254 6.4228 -3.6144 H 0 0 0 0 0 0 -5.3328 5.2482 -2.3907 H 0 0 0 0 0 0 -6.8509 4.8156 -0.5625 H 0 0 0 0 0 0 -6.4526 6.3835 0.1001 H 0 0 0 0 0 0 -8.8524 7.0504 0.1107 H 0 0 0 0 0 0 -8.6457 5.5322 0.9632 H 0 0 0 0 0 0 -9.7923 6.9830 -2.1501 H 0 0 0 0 0 0 -10.2236 5.4194 -2.8169 H 0 0 0 0 0 0 -8.0727 6.2621 -3.8110 H 0 0 0 0 0 0 -7.8582 4.7368 -2.9755 H 0 0 0 0 0 0 -7.0424 6.4074 -1.9548 N 0 3 0 0 0 0 -7.2463 7.3968 -1.9124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04458980 > 30.2775 > 0.00010997 > 1 > ZINC04458980-3750 $$$$ ZINC04460922 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.9105 -0.3913 1.1274 C 0 0 0 0 0 0 -2.2390 -0.5843 -0.2372 C 0 0 0 0 0 0 -0.8435 -0.9754 -0.0934 N 0 0 0 0 0 0 0.1131 -0.0472 -0.0651 C 0 0 0 0 0 0 0.2624 1.3581 -0.1351 C 0 0 0 0 0 0 1.6352 1.5296 -0.0148 C 0 0 0 0 0 0 2.3211 0.3234 0.1249 O 0 0 0 0 0 0 1.3117 -0.5616 0.0804 C 0 0 0 0 0 0 1.2171 -1.9241 0.1673 C 0 0 0 0 0 0 -0.1520 -2.1946 0.0514 C 0 0 0 0 0 0 -0.8612 -3.4903 0.0982 C 0 0 0 0 0 0 -2.0770 -3.5836 0.2501 O 0 0 0 0 0 0 -0.0867 -4.5695 -0.0730 N 0 0 0 0 0 0 -0.5849 -5.9402 -0.1121 C 0 0 0 0 0 0 -0.8948 -6.4629 1.3035 C 0 0 0 0 0 0 -1.3828 -7.9213 1.2657 C 0 0 0 0 0 0 -0.0763 -8.3304 -0.7908 C 0 0 0 0 0 0 0.4326 -6.8756 -0.7841 C 0 0 0 0 0 0 -0.7855 -10.2424 0.6031 C 0 0 0 0 0 0 -0.6835 -10.8118 2.0047 C 0 0 0 0 0 0 0.5788 -11.1551 2.5372 C 0 0 0 0 0 0 0.6773 -11.6659 3.8457 C 0 0 0 0 0 0 -0.4823 -11.8385 4.6246 C 0 0 0 0 0 0 -1.7430 -11.5064 4.0942 C 0 0 0 0 0 0 -1.8456 -10.9962 2.7860 C 0 0 0 0 0 0 2.4939 2.7474 -0.0049 C 0 0 0 0 0 0 -2.4078 0.3838 1.7065 H 0 0 0 0 0 0 -3.9533 -0.0974 1.0095 H 0 0 0 0 0 0 -2.8879 -1.3126 1.7097 H 0 0 0 0 0 0 -2.2993 0.3359 -0.8203 H 0 0 0 0 0 0 -2.7636 -1.3430 -0.8177 H 0 0 0 0 0 0 -0.4894 2.1249 -0.2497 H 0 0 0 0 0 0 2.0311 -2.6181 0.3063 H 0 0 0 0 0 0 0.8917 -4.3802 -0.2310 H 0 0 0 0 0 0 -1.5047 -5.9493 -0.7035 H 0 0 0 0 0 0 -0.0118 -6.3792 1.9397 H 0 0 0 0 0 0 -1.6615 -5.8423 1.7724 H 0 0 0 0 0 0 -2.3470 -7.9751 0.7561 H 0 0 0 0 0 0 -1.5530 -8.2556 2.2901 H 0 0 0 0 0 0 -0.9631 -8.4086 -1.4234 H 0 0 0 0 0 0 0.6845 -8.9718 -1.2394 H 0 0 0 0 0 0 0.6153 -6.5490 -1.8101 H 0 0 0 0 0 0 1.3944 -6.8201 -0.2709 H 0 0 0 0 0 0 -1.7938 -10.3768 0.2059 H 0 0 0 0 0 0 -0.1216 -10.8244 -0.0392 H 0 0 0 0 0 0 1.4825 -11.0446 1.9541 H 0 0 0 0 0 0 1.6415 -11.9353 4.2555 H 0 0 0 0 0 0 -0.4059 -12.2360 5.6277 H 0 0 0 0 0 0 -2.6316 -11.6516 4.6938 H 0 0 0 0 0 0 -2.8252 -10.7555 2.3963 H 0 0 0 0 0 0 3.2173 2.7160 -0.8197 H 0 0 0 0 0 0 1.8943 3.6504 -0.1198 H 0 0 0 0 0 0 3.0438 2.8239 0.9331 H 0 0 0 0 0 0 -0.3993 -8.8082 0.5820 N 0 3 0 0 0 0 0.4527 -8.7606 1.1245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 54 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04460922 > 53.1306 > 8.0326e-05 > 1 > ZINC04460922-3751 $$$$ ZINC04460995 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.2638 4.6127 6.2303 C 0 0 0 0 0 0 -7.3961 3.7802 5.2830 C 0 0 0 0 0 0 -7.2441 4.4798 4.0588 O 0 0 0 0 0 0 -6.5141 3.9379 3.0692 C 0 0 0 0 0 0 -5.9479 2.8484 3.1741 O 0 0 0 0 0 0 -6.4746 4.8270 1.8820 C 0 0 0 0 0 0 -5.8521 4.4815 0.7301 C 0 0 0 0 0 0 -5.1538 3.2449 0.4245 C 0 0 0 0 0 0 -3.8152 3.1040 0.4005 C 0 0 0 0 0 0 -3.5048 1.7652 -0.0765 C 0 0 0 0 0 0 -2.3085 1.1365 -0.1136 C 0 0 0 0 0 0 -1.0168 1.5482 0.4548 C 0 0 0 0 0 0 0.1521 1.4315 -0.3259 C 0 0 0 0 0 0 1.4017 1.8173 0.1979 C 0 0 0 0 0 0 1.4918 2.3154 1.5118 C 0 0 0 0 0 0 0.3316 2.4224 2.3021 C 0 0 0 0 0 0 -0.9161 2.0355 1.7759 C 0 0 0 0 0 0 -4.7642 1.0787 -0.5473 C 0 0 0 0 0 0 -5.8815 2.0041 -0.0480 C 0 0 0 0 0 0 -2.8995 4.1238 0.6455 N 0 0 0 0 0 0 -1.9102 4.5452 -0.3419 C 0 0 0 0 0 0 -2.0950 6.0335 -0.6905 C 0 0 0 0 0 0 -2.0211 6.8213 0.4960 O 0 0 0 0 0 0 -3.0347 6.4662 1.4329 C 0 0 0 0 0 0 -2.8909 4.9823 1.8263 C 0 0 0 0 0 0 -7.0843 6.1149 1.8724 C 0 0 0 0 0 0 -7.5480 7.1751 1.8139 N 0 0 0 0 0 0 -9.2508 4.7912 5.8030 H 0 0 0 0 0 0 -8.3994 4.1003 7.1827 H 0 0 0 0 0 0 -7.8053 5.5808 6.4334 H 0 0 0 0 0 0 -7.8606 2.8098 5.1009 H 0 0 0 0 0 0 -6.4179 3.5976 5.7305 H 0 0 0 0 0 0 -5.8761 5.2056 -0.0713 H 0 0 0 0 0 0 -2.3058 0.1326 -0.5115 H 0 0 0 0 0 0 0.0914 1.0510 -1.3352 H 0 0 0 0 0 0 2.2914 1.7297 -0.4086 H 0 0 0 0 0 0 2.4498 2.6113 1.9144 H 0 0 0 0 0 0 0.3966 2.7998 3.3121 H 0 0 0 0 0 0 -1.8053 2.1191 2.3846 H 0 0 0 0 0 0 -4.7594 1.0090 -1.6355 H 0 0 0 0 0 0 -4.8524 0.0751 -0.1296 H 0 0 0 0 0 0 -6.4190 1.5556 0.7882 H 0 0 0 0 0 0 -6.5975 2.2400 -0.8356 H 0 0 0 0 0 0 -0.9091 4.3814 0.0588 H 0 0 0 0 0 0 -1.9922 3.9375 -1.2438 H 0 0 0 0 0 0 -3.0512 6.1966 -1.1905 H 0 0 0 0 0 0 -1.3154 6.3564 -1.3806 H 0 0 0 0 0 0 -4.0181 6.6666 1.0067 H 0 0 0 0 0 0 -2.9389 7.0985 2.3157 H 0 0 0 0 0 0 -3.6739 4.6862 2.5232 H 0 0 0 0 0 0 -1.9461 4.8356 2.3510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 M END > ZINC04460995 > 53.0183 > 0.000102535 > 1 > ZINC04460995-3752 $$$$ ZINC04461467 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.7971 1.8281 -1.3216 C 0 0 0 0 0 0 -2.3854 2.4207 -1.2330 C 0 0 0 0 0 0 -1.4375 1.4025 -0.9407 O 0 0 0 0 0 0 -1.1011 1.1100 0.3345 C 0 0 0 0 0 0 -1.6099 1.6817 1.3004 O 0 0 0 0 0 0 -0.1223 0.0139 0.4566 C 0 0 0 0 0 0 0.0265 -0.7666 1.6584 C 0 0 0 0 0 0 1.0196 -1.7059 1.5693 C 0 0 0 0 0 0 1.7944 -1.6831 0.0214 S 0 0 0 0 0 0 0.7559 -0.3867 -0.5408 C 0 0 0 0 0 0 0.9653 0.1197 -1.8050 N 0 0 0 0 0 0 0.7989 -0.5992 -2.8474 C 0 0 0 0 0 0 0.2474 -1.9821 -2.9389 C 0 0 0 0 0 0 1.0344 -3.0474 -3.4701 C 0 0 0 0 0 0 2.3722 -2.8571 -3.9088 C 0 0 0 0 0 0 3.1248 -3.9284 -4.4260 C 0 0 0 0 0 0 2.5583 -5.2113 -4.5145 C 0 0 0 0 0 0 1.2376 -5.4225 -4.0820 C 0 0 0 0 0 0 0.4792 -4.3533 -3.5617 C 0 0 0 0 0 0 -0.8386 -4.5982 -3.1353 C 0 0 0 0 0 0 -1.6146 -3.5519 -2.6148 C 0 0 0 0 0 0 -1.0841 -2.2543 -2.5153 C 0 0 0 0 0 0 -1.9075 -1.2857 -2.0090 O 0 0 0 0 0 0 1.4128 -2.6699 2.6398 C 0 0 0 0 0 0 -0.5856 -1.8691 3.8463 C 0 0 0 0 0 0 -0.7537 -0.6311 2.9413 C 0 0 0 0 0 0 1.0966 -3.2608 5.0179 C 0 0 0 0 0 0 -3.8505 1.0473 -2.0809 H 0 0 0 0 0 0 -4.1060 1.3945 -0.3702 H 0 0 0 0 0 0 -4.5227 2.5979 -1.5852 H 0 0 0 0 0 0 -2.3471 3.2257 -0.4972 H 0 0 0 0 0 0 -2.1181 2.8665 -2.1913 H 0 0 0 0 0 0 1.0851 -0.1700 -3.8111 H 0 0 0 0 0 0 2.8549 -1.8923 -3.8607 H 0 0 0 0 0 0 4.1398 -3.7647 -4.7600 H 0 0 0 0 0 0 3.1348 -6.0324 -4.9168 H 0 0 0 0 0 0 0.8094 -6.4120 -4.1565 H 0 0 0 0 0 0 -1.2648 -5.5882 -3.2119 H 0 0 0 0 0 0 -2.6299 -3.7444 -2.2989 H 0 0 0 0 0 0 -1.4936 -0.4332 -1.9324 H 0 0 0 0 0 0 1.0547 -3.6656 2.3711 H 0 0 0 0 0 0 2.5005 -2.7308 2.7065 H 0 0 0 0 0 0 -1.1552 -2.7062 3.4368 H 0 0 0 0 0 0 -1.0057 -1.6559 4.8308 H 0 0 0 0 0 0 -0.4323 0.2668 3.4720 H 0 0 0 0 0 0 -1.8165 -0.4918 2.7352 H 0 0 0 0 0 0 2.1624 -3.4784 5.1055 H 0 0 0 0 0 0 0.7567 -2.8925 5.9873 H 0 0 0 0 0 0 0.5762 -4.1979 4.8112 H 0 0 0 0 0 0 0.8469 -2.2611 3.9535 N 0 3 1 0 0 0 1.3457 -1.4202 4.2123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 50 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04461467 > 50_R_24_25_27_51 > 66.9525 > 9.52065e-05 > 1 > 50_R_24_25_27_51 > 50_R_24_25_27_51 > ZINC04461467-3753 $$$$ ZINC04464112 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.2610 0.0086 11.0840 C 0 0 0 0 0 0 -5.8464 1.4509 9.1672 C 0 0 0 0 0 0 -5.3449 1.9973 7.8205 C 0 0 0 0 0 0 -4.0685 2.8570 7.9846 C 0 0 0 0 0 0 -3.0049 2.1016 8.8168 C 0 0 0 0 0 0 -3.5859 1.5510 10.1292 C 0 0 0 0 0 0 -3.5295 3.2964 6.6821 N 0 0 0 0 0 0 -3.3781 4.6486 6.3061 C 0 0 0 0 0 0 -3.6813 5.8222 7.0284 C 0 0 0 0 0 0 -3.3869 7.0655 6.4279 C 0 0 0 0 0 0 -2.7931 7.1223 5.1458 C 0 0 0 0 0 0 -2.4967 5.9373 4.4385 C 0 0 0 0 0 0 -2.8196 4.7025 5.0343 C 0 0 0 0 0 0 -2.6394 3.3238 4.5848 C 0 0 0 0 0 0 -2.1622 2.8007 3.4351 C 0 0 0 0 0 0 -1.7931 3.5158 2.2063 C 0 0 0 0 0 0 -2.7210 4.3744 1.5779 C 0 0 0 0 0 0 -2.3813 5.0461 0.3899 C 0 0 0 0 0 0 -1.1121 4.8523 -0.1825 C 0 0 0 0 0 0 -0.1874 3.9843 0.4286 C 0 0 0 0 0 0 -0.5203 3.3023 1.6266 C 0 0 0 0 0 0 0.3346 2.4346 2.2759 O 0 0 0 0 0 0 1.6096 2.1882 1.7007 C 0 0 0 0 0 0 -3.0795 2.4842 5.6927 C 0 0 0 0 0 0 -3.0682 1.2521 5.7548 O 0 0 0 0 0 0 -6.0871 -0.6644 10.8480 H 0 0 0 0 0 0 -4.4703 -0.5926 11.5361 H 0 0 0 0 0 0 -5.6105 0.7238 11.8308 H 0 0 0 0 0 0 -6.1973 2.2701 9.7981 H 0 0 0 0 0 0 -6.7056 0.8006 8.9921 H 0 0 0 0 0 0 -6.1297 2.5910 7.3476 H 0 0 0 0 0 0 -5.1682 1.1552 7.1503 H 0 0 0 0 0 0 -4.3551 3.7352 8.5602 H 0 0 0 0 0 0 -2.5815 1.2716 8.2495 H 0 0 0 0 0 0 -2.1676 2.7676 9.0344 H 0 0 0 0 0 0 -3.8586 2.3734 10.7937 H 0 0 0 0 0 0 -2.8176 0.9727 10.6460 H 0 0 0 0 0 0 -4.1175 5.8040 8.0146 H 0 0 0 0 0 0 -3.6039 7.9841 6.9549 H 0 0 0 0 0 0 -2.5565 8.0805 4.7047 H 0 0 0 0 0 0 -2.0190 5.9945 3.4724 H 0 0 0 0 0 0 -2.1058 1.7238 3.3501 H 0 0 0 0 0 0 -3.7008 4.5207 2.0088 H 0 0 0 0 0 0 -3.0944 5.7054 -0.0842 H 0 0 0 0 0 0 -0.8479 5.3649 -1.0965 H 0 0 0 0 0 0 0.7732 3.8580 -0.0465 H 0 0 0 0 0 0 2.1531 1.4768 2.3224 H 0 0 0 0 0 0 2.2059 3.1001 1.6467 H 0 0 0 0 0 0 1.5209 1.7533 0.7042 H 0 0 0 0 0 0 -4.7729 0.6967 9.8652 N 0 3 0 0 0 0 -4.4691 -0.0290 9.2273 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 50 1 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04464112 > 83.3601 > 5.10619e-05 > 1 > ZINC04464112-3754 $$$$ ZINC04464736 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.1174 1.5368 0.0958 C 0 0 0 0 0 0 0.6469 1.0485 -1.1383 C 0 0 0 0 0 0 -0.7378 0.9259 -1.3662 C 0 0 0 0 0 0 -1.6611 1.3014 -0.3682 C 0 0 0 0 0 0 -1.1822 1.7724 0.8724 C 0 0 0 0 0 0 0.2017 1.8957 1.1033 C 0 0 0 0 0 0 -3.0996 1.1537 -0.6207 C 0 0 0 0 0 0 -4.1054 2.0402 -0.4473 C 0 0 0 0 0 0 -5.5433 1.6029 -0.5878 C 0 0 0 0 0 0 -6.3375 2.7871 -0.0288 C 0 0 0 0 0 0 -5.2970 3.8871 0.1146 C 0 0 0 0 0 0 -4.0350 3.4563 -0.1068 C 0 0 0 0 0 0 -2.8797 4.2379 -0.1302 N 0 0 0 0 0 0 -2.0409 4.3590 -1.3199 C 0 0 0 0 0 0 -1.7717 5.8370 -1.6495 C 0 0 0 0 0 0 -1.1529 6.4649 -0.5297 O 0 0 0 0 0 0 -1.9919 6.4415 0.6211 C 0 0 0 0 0 0 -2.3388 4.9858 1.0059 C 0 0 0 0 0 0 -5.6386 5.2830 0.4059 C 0 0 0 0 0 0 -6.7728 5.8440 0.6546 N 0 0 0 0 0 0 -7.9045 5.1071 0.7159 N 0 0 0 0 0 0 -9.1254 5.6036 0.9537 C 0 0 0 0 0 0 -9.3626 6.8023 1.0938 O 0 0 0 0 0 0 -10.2357 4.5905 0.9565 C 0 0 0 0 0 0 -10.0377 3.2857 1.4698 C 0 0 0 0 0 0 -11.0963 2.3549 1.4741 C 0 0 0 0 0 0 -12.3611 2.7205 0.9773 C 0 0 0 0 0 0 -12.5711 4.0202 0.4813 C 0 0 0 0 0 0 -11.5142 4.9526 0.4763 C 0 0 0 0 0 0 -13.3748 1.8241 0.9821 F 0 0 0 0 0 0 2.1794 1.6306 0.2715 H 0 0 0 0 0 0 1.3482 0.7660 -1.9101 H 0 0 0 0 0 0 -1.0914 0.5494 -2.3152 H 0 0 0 0 0 0 -1.8837 2.0456 1.6472 H 0 0 0 0 0 0 0.5599 2.2638 2.0535 H 0 0 0 0 0 0 -3.3884 0.1445 -0.8752 H 0 0 0 0 0 0 -5.7695 1.4312 -1.6410 H 0 0 0 0 0 0 -5.7384 0.6836 -0.0339 H 0 0 0 0 0 0 -6.7613 2.5430 0.9461 H 0 0 0 0 0 0 -7.1347 3.0606 -0.7214 H 0 0 0 0 0 0 -1.0921 3.8497 -1.1491 H 0 0 0 0 0 0 -2.5175 3.8658 -2.1681 H 0 0 0 0 0 0 -2.6969 6.3527 -1.9118 H 0 0 0 0 0 0 -1.1077 5.9137 -2.5106 H 0 0 0 0 0 0 -2.8869 7.0324 0.4284 H 0 0 0 0 0 0 -1.4716 6.9291 1.4457 H 0 0 0 0 0 0 -3.0363 4.9673 1.8437 H 0 0 0 0 0 0 -1.4330 4.4859 1.3493 H 0 0 0 0 0 0 -4.7678 5.9310 0.4062 H 0 0 0 0 0 0 -7.7858 4.1193 0.5510 H 0 0 0 0 0 0 -9.0823 2.9902 1.8778 H 0 0 0 0 0 0 -10.9463 1.3593 1.8650 H 0 0 0 0 0 0 -13.5454 4.3005 0.1091 H 0 0 0 0 0 0 -11.6840 5.9528 0.1013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04464736 > 65.5734 > 9.73254e-05 > 1 > ZINC04464736-3755 $$$$ ZINC04464741 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.9216 -0.9170 -3.7168 C 0 0 0 0 0 0 1.7342 -0.7275 -4.4471 C 0 0 0 0 0 0 0.6734 0.0105 -3.8871 C 0 0 0 0 0 0 0.7825 0.5704 -2.5954 C 0 0 0 0 0 0 1.9798 0.3705 -1.8703 C 0 0 0 0 0 0 3.0434 -0.3659 -2.4280 C 0 0 0 0 0 0 -0.3795 1.3073 -2.0631 C 0 0 0 0 0 0 -0.7901 1.4594 -0.7856 C 0 0 0 0 0 0 -0.1805 0.8050 0.4354 C 0 0 0 0 0 0 -1.2248 1.0476 1.5364 C 0 0 0 0 0 0 -2.2173 2.0031 0.8931 C 0 0 0 0 0 0 -1.9644 2.2193 -0.4119 C 0 0 0 0 0 0 -2.6869 3.0452 -1.2653 N 0 0 0 0 0 0 -2.1632 4.3060 -1.7870 C 0 0 0 0 0 0 -2.2385 4.3716 -3.3267 C 0 0 0 0 0 0 -3.5529 4.0506 -3.7734 O 0 0 0 0 0 0 -3.9407 2.7395 -3.3737 C 0 0 0 0 0 0 -3.9735 2.6599 -1.8371 C 0 0 0 0 0 0 -3.3342 2.6360 1.6025 C 0 0 0 0 0 0 -3.7330 2.5150 2.8226 N 0 0 0 0 0 0 -3.1044 1.6660 3.6675 N 0 0 0 0 0 0 -3.4719 1.4428 4.9361 C 0 0 0 0 0 0 -4.4595 1.9536 5.4629 O 0 0 0 0 0 0 -2.6345 0.4362 5.6721 C 0 0 0 0 0 0 -1.2351 0.3608 5.4725 C 0 0 0 0 0 0 -0.4652 -0.5848 6.1784 C 0 0 0 0 0 0 -1.0842 -1.4547 7.0960 C 0 0 0 0 0 0 -2.4725 -1.3733 7.3148 C 0 0 0 0 0 0 -3.2425 -0.4278 6.6093 C 0 0 0 0 0 0 3.7371 -1.4824 -4.1443 H 0 0 0 0 0 0 1.6350 -1.1503 -5.4363 H 0 0 0 0 0 0 -0.2352 0.1404 -4.4573 H 0 0 0 0 0 0 2.1135 0.7974 -0.8908 H 0 0 0 0 0 0 3.9556 -0.5047 -1.8659 H 0 0 0 0 0 0 -0.9606 1.8037 -2.8216 H 0 0 0 0 0 0 0.0077 -0.2569 0.2715 H 0 0 0 0 0 0 0.7538 1.3009 0.6962 H 0 0 0 0 0 0 -1.7198 0.1152 1.8127 H 0 0 0 0 0 0 -0.7527 1.4888 2.4145 H 0 0 0 0 0 0 -2.7444 5.1230 -1.3580 H 0 0 0 0 0 0 -1.1329 4.4494 -1.4576 H 0 0 0 0 0 0 -1.5151 3.7005 -3.7890 H 0 0 0 0 0 0 -1.9861 5.3760 -3.6669 H 0 0 0 0 0 0 -3.2556 1.9982 -3.7883 H 0 0 0 0 0 0 -4.9282 2.5218 -3.7808 H 0 0 0 0 0 0 -4.2342 1.6481 -1.5232 H 0 0 0 0 0 0 -4.7484 3.3222 -1.4495 H 0 0 0 0 0 0 -3.9021 3.3119 0.9635 H 0 0 0 0 0 0 -2.3234 1.1620 3.2760 H 0 0 0 0 0 0 -0.7374 1.0352 4.7915 H 0 0 0 0 0 0 0.6029 -0.6383 6.0228 H 0 0 0 0 0 0 -0.4935 -2.1777 7.6400 H 0 0 0 0 0 0 -2.9481 -2.0325 8.0268 H 0 0 0 0 0 0 -4.3077 -0.3636 6.7858 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04464741 > 63.2579 > 7.62951e-05 > 1 > ZINC04464741-3756 $$$$ ZINC04464939 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.9385 -0.3479 -3.3704 C 0 0 0 0 0 0 1.5514 0.0137 -1.9293 C 0 0 0 0 0 0 0.0337 -0.0991 -1.7051 C 0 0 0 0 0 0 -0.3538 0.3023 -0.2711 C 0 0 0 0 0 0 1.5945 1.8082 -0.1249 C 0 0 0 0 0 0 2.0212 1.4298 -1.5545 C 0 0 0 0 0 0 -0.3526 2.1418 1.3758 C 0 0 0 0 0 0 -0.2684 3.6546 1.4915 C 0 0 0 0 0 0 0.7455 4.3024 2.2417 C 0 0 0 0 0 0 0.7767 5.7171 2.3387 C 0 0 0 0 0 0 -0.1930 6.5065 1.6785 C 0 0 0 0 0 0 -1.1764 5.8421 0.9272 C 0 0 0 0 0 0 -1.2180 4.4557 0.8338 C 0 0 0 0 0 0 -2.2348 4.0204 0.0297 O 0 0 0 0 0 0 -2.8906 5.1392 -0.4272 C 0 0 0 0 0 0 -3.9132 5.1240 -1.3035 C 0 0 0 0 0 0 -4.5643 3.9290 -1.8666 C 0 0 0 0 0 0 -5.1556 4.0160 -3.1438 C 0 0 0 0 0 0 -5.7443 2.8863 -3.7454 C 0 0 0 0 0 0 -5.7499 1.6393 -3.0749 C 0 0 0 0 0 0 -5.1607 1.5545 -1.7995 C 0 0 0 0 0 0 -4.5712 2.6833 -1.1998 C 0 0 0 0 0 0 -6.2950 0.4830 -3.5856 O 0 0 0 0 0 0 -6.9893 0.5594 -4.8230 C 0 0 0 0 0 0 -2.2738 6.3599 0.1169 C 0 0 0 0 0 0 -2.5862 7.5305 -0.0836 O 0 0 0 0 0 0 1.7107 3.5569 2.8522 O 0 0 0 0 0 0 1.4766 0.3232 -4.0959 H 0 0 0 0 0 0 3.0186 -0.2954 -3.5156 H 0 0 0 0 0 0 1.6302 -1.3642 -3.6204 H 0 0 0 0 0 0 2.0501 -0.6991 -1.2691 H 0 0 0 0 0 0 -0.2941 -1.1224 -1.8989 H 0 0 0 0 0 0 -0.4987 0.5269 -2.4239 H 0 0 0 0 0 0 0.0641 -0.4104 0.4428 H 0 0 0 0 0 0 -1.4395 0.2501 -0.1691 H 0 0 0 0 0 0 1.9113 2.8326 0.0756 H 0 0 0 0 0 0 2.1118 1.1775 0.6009 H 0 0 0 0 0 0 3.1079 1.4938 -1.6389 H 0 0 0 0 0 0 1.6224 2.1561 -2.2653 H 0 0 0 0 0 0 -1.3995 1.8673 1.5164 H 0 0 0 0 0 0 0.1975 1.6486 2.1790 H 0 0 0 0 0 0 1.5477 6.2144 2.9113 H 0 0 0 0 0 0 -0.1777 7.5867 1.7371 H 0 0 0 0 0 0 -4.3342 6.0744 -1.6061 H 0 0 0 0 0 0 -5.1581 4.9552 -3.6790 H 0 0 0 0 0 0 -6.1838 3.0030 -4.7245 H 0 0 0 0 0 0 -5.1773 0.6104 -1.2751 H 0 0 0 0 0 0 -4.1556 2.5825 -0.2100 H 0 0 0 0 0 0 -6.3231 0.8483 -5.6369 H 0 0 0 0 0 0 -7.4002 -0.4203 -5.0666 H 0 0 0 0 0 0 -7.8225 1.2618 -4.7711 H 0 0 0 0 0 0 2.2722 4.0595 3.4312 H 0 0 0 0 0 0 0.1220 1.6736 0.0503 N 0 3 0 0 0 0 -0.3107 2.2898 -0.6241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 53 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 53 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04464939 > 56.2625 > 8.97424e-05 > 1 > ZINC04464939-3757 $$$$ ZINC04464943 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.5971 7.1250 0.6123 C 0 0 0 0 0 0 4.5571 7.9238 0.1014 C 0 0 0 0 0 0 3.2416 7.4225 0.0532 C 0 0 0 0 0 0 2.9519 6.1198 0.5118 C 0 0 0 0 0 0 4.0022 5.3268 1.0275 C 0 0 0 0 0 0 5.3183 5.8262 1.0772 C 0 0 0 0 0 0 1.5650 5.6311 0.4295 C 0 0 0 0 0 0 1.1297 4.4064 0.0716 C 0 0 0 0 0 0 1.9603 3.3126 -0.4015 C 0 0 0 0 0 0 1.4827 2.0841 -0.6667 C 0 0 0 0 0 0 2.2908 0.9609 -1.1650 C 0 0 0 0 0 0 3.4914 0.9322 -1.4238 O 0 0 0 0 0 0 1.3170 -0.1170 -1.2845 C 0 0 0 0 0 0 1.4753 -1.4462 -1.7094 C 0 0 0 0 0 0 0.3309 -2.2746 -1.7237 C 0 0 0 0 0 0 -0.9291 -1.7687 -1.3172 C 0 0 0 0 0 0 -1.0625 -0.4241 -0.8818 C 0 0 0 0 0 0 0.0860 0.3911 -0.8799 C 0 0 0 0 0 0 0.1688 1.7076 -0.5087 O 0 0 0 0 0 0 -2.4034 0.1247 -0.4221 C 0 0 0 0 0 0 -3.3141 0.6388 -2.6772 C 0 0 0 0 0 0 -4.3395 0.1950 -3.7352 C 0 0 0 0 0 0 -5.7716 0.2771 -3.1887 C 0 0 0 0 0 0 -5.8873 -0.5209 -1.8824 C 0 0 0 0 0 0 -4.8341 -0.0652 -0.8567 C 0 0 0 0 0 0 -2.0335 -2.5733 -1.3710 O 0 0 0 0 0 0 6.6065 7.5094 0.6508 H 0 0 0 0 0 0 4.7689 8.9220 -0.2542 H 0 0 0 0 0 0 2.4540 8.0454 -0.3454 H 0 0 0 0 0 0 3.8046 4.3357 1.4075 H 0 0 0 0 0 0 6.1144 5.2145 1.4767 H 0 0 0 0 0 0 0.8183 6.3536 0.7281 H 0 0 0 0 0 0 0.0636 4.2409 0.1219 H 0 0 0 0 0 0 3.0109 3.4893 -0.5887 H 0 0 0 0 0 0 2.4448 -1.8151 -2.0167 H 0 0 0 0 0 0 0.4376 -3.2979 -2.0572 H 0 0 0 0 0 0 -2.6410 -0.3691 0.5215 H 0 0 0 0 0 0 -2.3417 1.1940 -0.2132 H 0 0 0 0 0 0 -3.4376 1.7016 -2.4603 H 0 0 0 0 0 0 -2.3092 0.5193 -3.0858 H 0 0 0 0 0 0 -4.1252 -0.8259 -4.0572 H 0 0 0 0 0 0 -4.2479 0.8175 -4.6273 H 0 0 0 0 0 0 -6.4793 -0.1042 -3.9273 H 0 0 0 0 0 0 -6.0452 1.3195 -3.0147 H 0 0 0 0 0 0 -5.7702 -1.5862 -2.0901 H 0 0 0 0 0 0 -6.8894 -0.4039 -1.4654 H 0 0 0 0 0 0 -4.9089 -0.6921 0.0338 H 0 0 0 0 0 0 -5.0391 0.9591 -0.5393 H 0 0 0 0 0 0 -1.8072 -3.4871 -1.5188 H 0 0 0 0 0 0 -3.4623 -0.1493 -1.4230 N 0 3 0 0 0 0 -3.2952 -1.1256 -1.6586 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 50 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04464943 > 59.5497 > 7.93089e-05 > 1 > ZINC04464943-3758 $$$$ ZINC04464951 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.5375 -1.5348 -4.9714 C 0 0 0 0 0 0 -2.8176 -1.8715 -3.6577 C 0 0 0 0 0 0 -3.5622 -1.2954 -2.4407 C 0 0 0 0 0 0 -2.8151 -1.5960 -1.1294 C 0 0 0 0 0 0 -0.6591 -1.6599 -2.3266 C 0 0 0 0 0 0 -1.3652 -1.3632 -3.6615 C 0 0 0 0 0 0 -0.7106 -1.2171 0.1127 C 0 0 0 0 0 0 0.4894 -0.2866 0.1691 C 0 0 0 0 0 0 1.8216 -0.7593 0.2760 C 0 0 0 0 0 0 2.9046 0.1545 0.3467 C 0 0 0 0 0 0 2.6769 1.5496 0.2970 C 0 0 0 0 0 0 1.3497 1.9915 0.1690 C 0 0 0 0 0 0 0.2844 1.1017 0.1050 C 0 0 0 0 0 0 -0.9147 1.7356 -0.0634 O 0 0 0 0 0 0 -0.6507 3.0829 -0.1108 C 0 0 0 0 0 0 -1.5819 4.0353 -0.3050 C 0 0 0 0 0 0 -2.9959 3.9159 -0.5051 C 0 0 0 0 0 0 -3.8802 4.9519 -0.6645 C 0 0 0 0 0 0 -5.2252 4.5144 -0.8439 C 0 0 0 0 0 0 -5.3502 3.1499 -0.8183 C 0 0 0 0 0 0 -3.8130 2.3695 -0.5714 S 0 0 0 0 0 0 0.7920 3.3349 0.0501 C 0 0 0 0 0 0 1.3862 4.4097 0.0543 O 0 0 0 0 0 0 2.0621 -2.1012 0.2916 O 0 0 0 0 0 0 -3.5974 -0.4582 -5.1374 H 0 0 0 0 0 0 -3.0224 -1.9711 -5.8286 H 0 0 0 0 0 0 -4.5564 -1.9252 -4.9765 H 0 0 0 0 0 0 -2.7995 -2.9596 -3.5654 H 0 0 0 0 0 0 -4.5699 -1.7127 -2.3910 H 0 0 0 0 0 0 -3.6896 -0.2173 -2.5572 H 0 0 0 0 0 0 -2.8101 -2.6708 -0.9371 H 0 0 0 0 0 0 -3.3505 -1.1295 -0.3002 H 0 0 0 0 0 0 0.3502 -1.2462 -2.3589 H 0 0 0 0 0 0 -0.5468 -2.7377 -2.1925 H 0 0 0 0 0 0 -0.8113 -1.8299 -4.4785 H 0 0 0 0 0 0 -1.3456 -0.2899 -3.8606 H 0 0 0 0 0 0 -0.4320 -2.2562 0.2946 H 0 0 0 0 0 0 -1.3717 -0.9304 0.9322 H 0 0 0 0 0 0 3.9221 -0.2019 0.4319 H 0 0 0 0 0 0 3.4937 2.2576 0.3424 H 0 0 0 0 0 0 -1.2205 5.0556 -0.3263 H 0 0 0 0 0 0 -3.6165 6.0006 -0.6581 H 0 0 0 0 0 0 -6.0422 5.2097 -0.9808 H 0 0 0 0 0 0 -6.2550 2.5668 -0.9235 H 0 0 0 0 0 0 2.9677 -2.3277 0.4674 H 0 0 0 0 0 0 -1.4201 -1.0875 -1.1832 N 0 3 0 0 0 0 -1.4895 -0.0913 -1.3448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 46 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 46 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 22 23 2 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04464951 > 50.3325 > 0.000100841 > 1 > ZINC04464951-3759 $$$$ ZINC04464971 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0214 0.0566 0.5417 C 0 0 0 0 0 0 1.2853 2.1425 0.2304 C 0 0 0 0 0 0 -0.7760 1.7714 -1.0639 C 0 0 0 0 0 0 -2.2572 1.4495 -0.9495 C 0 0 0 0 0 0 -2.7963 0.2228 -1.4158 C 0 0 0 0 0 0 -4.1852 -0.0414 -1.3113 C 0 0 0 0 0 0 -5.0567 0.9091 -0.7336 C 0 0 0 0 0 0 -4.4990 2.1121 -0.2711 C 0 0 0 0 0 0 -3.1382 2.3842 -0.3739 C 0 0 0 0 0 0 -2.8138 3.6079 0.1494 O 0 0 0 0 0 0 -3.9851 4.1654 0.6085 C 0 0 0 0 0 0 -4.0710 5.3661 1.2070 C 0 0 0 0 0 0 -2.9308 6.2365 1.4152 C 0 0 0 0 0 0 -3.0259 7.4012 2.0818 C 0 0 0 0 0 0 -1.9351 8.3675 2.3243 C 0 0 0 0 0 0 -0.7312 8.3142 1.5826 C 0 0 0 0 0 0 0.3101 9.2260 1.8331 C 0 0 0 0 0 0 0.1620 10.1975 2.8366 C 0 0 0 0 0 0 -1.0258 10.2564 3.5875 C 0 0 0 0 0 0 -2.0838 9.3441 3.3427 C 0 0 0 0 0 0 -3.2657 9.3506 4.0566 O 0 0 0 0 0 0 -3.4605 10.3556 5.0417 C 0 0 0 0 0 0 -5.1224 3.2619 0.3726 C 0 0 0 0 0 0 -6.3051 3.4245 0.6608 O 0 0 0 0 0 0 -1.9658 -0.7191 -1.9489 O 0 0 0 0 0 0 0.5647 -0.1016 1.4745 H 0 0 0 0 0 0 -0.9724 -0.3717 0.6772 H 0 0 0 0 0 0 0.5260 -0.5097 -0.2433 H 0 0 0 0 0 0 1.9377 1.7309 -0.5421 H 0 0 0 0 0 0 1.2069 3.2190 0.0687 H 0 0 0 0 0 0 1.7712 1.9946 1.1963 H 0 0 0 0 0 0 -0.6902 2.8284 -1.3223 H 0 0 0 0 0 0 -0.3224 1.2238 -1.8920 H 0 0 0 0 0 0 -4.5987 -0.9757 -1.6660 H 0 0 0 0 0 0 -6.1184 0.7216 -0.6438 H 0 0 0 0 0 0 -5.0465 5.7017 1.5367 H 0 0 0 0 0 0 -1.9763 5.9318 1.0167 H 0 0 0 0 0 0 -3.9931 7.6843 2.4745 H 0 0 0 0 0 0 -0.5975 7.5900 0.7954 H 0 0 0 0 0 0 1.2204 9.1863 1.2524 H 0 0 0 0 0 0 0.9583 10.9018 3.0313 H 0 0 0 0 0 0 -1.0984 11.0159 4.3506 H 0 0 0 0 0 0 -3.4152 11.3553 4.6074 H 0 0 0 0 0 0 -4.4483 10.2358 5.4865 H 0 0 0 0 0 0 -2.7269 10.2749 5.8449 H 0 0 0 0 0 0 -2.4262 -1.4432 -2.3575 H 0 0 0 0 0 0 -0.0501 1.5003 0.2030 N 0 3 0 0 0 0 -0.5974 1.9423 0.9299 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 47 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04464971 > 49.1395 > 5.81979e-05 > 1 > ZINC04464971-3760 $$$$ ZINC04465106 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.1495 6.2511 -7.0760 C 0 0 0 0 0 0 2.3895 6.2466 -5.7648 C 0 0 0 0 0 0 3.0846 6.2703 -4.5449 C 0 0 0 0 0 0 2.3887 6.2741 -3.3177 C 0 0 0 0 0 0 0.9618 6.2482 -3.3080 C 0 0 0 0 0 0 0.2610 6.2365 -4.5521 C 0 0 0 0 0 0 0.9852 6.2310 -5.7634 C 0 0 0 0 0 0 -1.2555 6.2488 -4.6616 C 0 0 0 0 0 0 0.0819 6.1804 -1.7038 S 0 0 0 0 0 0 -1.3747 6.0749 -1.8578 O 0 0 0 0 0 0 0.6437 7.1916 -0.7990 O 0 0 0 0 0 0 0.5482 4.6472 -1.0575 N 0 0 0 0 0 0 0.4833 4.5447 0.4111 C 0 0 0 0 0 0 1.0883 3.2216 0.9046 C 0 0 0 0 0 0 0.6419 2.1710 -1.2395 C 0 0 0 0 0 0 0.0264 3.4720 -1.7772 C 0 0 0 0 0 0 0.9068 0.7652 0.7897 C 0 0 0 0 0 0 -0.0119 -0.3760 0.3768 C 0 0 0 0 0 0 0.2048 -1.2681 -0.6089 C 0 0 0 0 0 0 1.3899 -1.3443 -1.4717 C 0 0 0 0 0 0 1.2223 -1.3106 -2.8719 C 0 0 0 0 0 0 2.3417 -1.3601 -3.7250 C 0 0 0 0 0 0 3.6370 -1.4556 -3.1826 C 0 0 0 0 0 0 3.8109 -1.5119 -1.7870 C 0 0 0 0 0 0 2.6909 -1.4608 -0.9347 C 0 0 0 0 0 0 3.2242 6.3382 -2.0468 C 0 0 0 0 0 0 3.3396 5.2302 -7.4078 H 0 0 0 0 0 0 2.5828 6.7644 -7.8538 H 0 0 0 0 0 0 4.1075 6.7620 -6.9718 H 0 0 0 0 0 0 4.1654 6.2986 -4.5562 H 0 0 0 0 0 0 0.4600 6.2259 -6.7087 H 0 0 0 0 0 0 -1.6732 7.1093 -4.1374 H 0 0 0 0 0 0 -1.5830 6.3228 -5.6991 H 0 0 0 0 0 0 -1.6855 5.3352 -4.2518 H 0 0 0 0 0 0 -0.5554 4.6548 0.7298 H 0 0 0 0 0 0 1.0279 5.3781 0.8599 H 0 0 0 0 0 0 0.9529 3.1513 1.9854 H 0 0 0 0 0 0 2.1653 3.2134 0.7233 H 0 0 0 0 0 0 1.7052 2.1269 -1.4855 H 0 0 0 0 0 0 0.1718 1.3314 -1.7522 H 0 0 0 0 0 0 -1.0622 3.4529 -1.6917 H 0 0 0 0 0 0 0.2458 3.5716 -2.8421 H 0 0 0 0 0 0 1.9405 0.5895 0.4954 H 0 0 0 0 0 0 0.9045 0.7982 1.8807 H 0 0 0 0 0 0 -0.9360 -0.4615 0.9336 H 0 0 0 0 0 0 -0.5479 -2.0244 -0.7925 H 0 0 0 0 0 0 0.2333 -1.2495 -3.3040 H 0 0 0 0 0 0 2.2081 -1.3382 -4.7977 H 0 0 0 0 0 0 4.4958 -1.5063 -3.8381 H 0 0 0 0 0 0 4.8049 -1.6119 -1.3735 H 0 0 0 0 0 0 2.8409 -1.5367 0.1327 H 0 0 0 0 0 0 2.9878 5.5264 -1.3625 H 0 0 0 0 0 0 4.2897 6.2696 -2.2683 H 0 0 0 0 0 0 3.0672 7.2883 -1.5353 H 0 0 0 0 0 0 0.4503 2.0635 0.2312 N 0 3 0 0 0 0 -0.5415 2.1403 0.4062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 55 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04465106 > 38.9434 > 8.76675e-05 > 1 > ZINC04465106-3761 $$$$ ZINC04465144 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.2189 -0.8200 4.3487 C 0 0 0 0 0 0 3.4567 -1.0730 3.3544 C 0 0 0 0 0 0 1.4701 -1.8233 2.0473 C 0 0 2 0 0 0 2.2535 -1.9690 1.3007 H 0 0 0 0 0 0 0.2775 -1.2082 1.2617 C 0 0 0 0 0 0 0.6365 -0.1126 0.3581 N 0 0 0 0 0 0 1.0990 1.0993 0.6857 C 0 0 0 0 0 0 1.4465 1.3490 1.8373 O 0 0 0 0 0 0 1.2074 2.0234 -0.4325 C 0 0 0 0 0 0 0.3792 2.0893 -1.5018 C 0 0 0 0 0 0 -0.8677 1.3511 -1.7643 C 0 0 0 0 0 0 -1.9032 1.2859 -0.7922 C 0 0 0 0 0 0 -3.0889 0.5577 -1.0409 C 0 0 0 0 0 0 -3.2090 -0.0911 -2.2788 C 0 0 0 0 0 0 -2.2142 -0.0221 -3.2308 C 0 0 0 0 0 0 -1.0286 0.6958 -3.0083 C 0 0 0 0 0 0 -2.5840 -0.7310 -4.3265 O 0 0 0 0 0 0 -3.8690 -1.2278 -4.0482 C 0 0 0 0 0 0 -4.2351 -0.8444 -2.7465 O 0 0 0 0 0 0 1.1633 -3.2108 2.6130 C 0 0 0 0 0 0 2.1637 -4.2095 2.5852 C 0 0 0 0 0 0 1.9076 -5.4914 3.1078 C 0 0 0 0 0 0 0.6484 -5.7889 3.6597 C 0 0 0 0 0 0 -0.3570 -4.8054 3.6854 C 0 0 0 0 0 0 -0.1037 -3.5226 3.1632 C 0 0 0 0 0 0 1.2973 -1.7354 4.9378 H 0 0 0 0 0 0 1.5764 0.0037 4.9682 H 0 0 0 0 0 0 0.1647 -0.6308 4.1460 H 0 0 0 0 0 0 4.0343 -1.0085 2.4312 H 0 0 0 0 0 0 3.8236 -0.2889 4.0186 H 0 0 0 0 0 0 3.6657 -2.0357 3.8236 H 0 0 0 0 0 0 -0.5233 -0.8790 1.9248 H 0 0 0 0 0 0 -0.1616 -1.9816 0.6288 H 0 0 0 0 0 0 0.3595 -0.2127 -0.6125 H 0 0 0 0 0 0 2.0407 2.7119 -0.4118 H 0 0 0 0 0 0 0.6314 2.8143 -2.2640 H 0 0 0 0 0 0 -1.7970 1.8082 0.1479 H 0 0 0 0 0 0 -3.8851 0.5083 -0.3126 H 0 0 0 0 0 0 -0.2663 0.7360 -3.7731 H 0 0 0 0 0 0 -4.5823 -0.8160 -4.7641 H 0 0 0 0 0 0 -3.8704 -2.3156 -4.1278 H 0 0 0 0 0 0 3.1371 -4.0112 2.1588 H 0 0 0 0 0 0 2.6744 -6.2539 3.0819 H 0 0 0 0 0 0 0.4511 -6.7754 4.0571 H 0 0 0 0 0 0 -1.3260 -5.0420 4.1038 H 0 0 0 0 0 0 -0.9003 -2.7936 3.1967 H 0 0 0 0 0 0 2.0078 -0.9020 3.0937 N 0 3 0 0 0 0 1.9094 0.0245 2.6641 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 47 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 3 47 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04465144 > 3_S_47_5_20_4 > 22.1267 > 6.54874e-05 > 1 > 3_S_47_5_20_4 > 3_S_47_5_20_4 > ZINC04465144-3762 $$$$ ZINC04465938 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.6893 4.5150 7.5217 C 0 0 0 0 0 0 -2.7128 3.8451 8.4260 C 0 0 0 0 0 0 -2.5880 3.7715 9.7841 C 0 0 0 0 0 0 -1.4374 2.9746 10.0369 C 0 0 0 0 0 0 -0.9344 2.6135 8.8178 C 0 0 0 0 0 0 -1.7122 3.1440 7.8225 O 0 0 0 0 0 0 0.2289 1.8024 8.5012 C 0 0 0 0 0 0 0.6837 1.4768 7.3378 N 0 0 0 0 0 0 0.0583 1.9031 6.2155 N 0 0 0 0 0 0 0.4748 1.6078 4.9764 C 0 0 0 0 0 0 1.4664 0.9231 4.7361 O 0 0 0 0 0 0 -0.3466 2.1653 3.8110 C 0 0 0 0 0 0 0.2225 1.7085 2.4452 C 0 0 0 0 0 0 -0.2777 1.3141 0.0640 C 0 0 0 0 0 0 -1.2285 1.6463 -1.0992 C 0 0 0 0 0 0 -1.3156 3.0879 -1.3338 N 0 0 0 0 0 0 -1.5666 3.9057 -0.1465 C 0 0 0 0 0 0 -0.6031 3.5586 1.0003 C 0 0 0 0 0 0 -1.3324 3.6108 -2.5860 C 0 0 0 0 0 0 -1.9530 2.9154 -3.6504 C 0 0 0 0 0 0 -1.9696 3.4574 -4.9503 C 0 0 0 0 0 0 -1.3630 4.7008 -5.2043 C 0 0 0 0 0 0 -0.7401 5.4009 -4.1552 C 0 0 0 0 0 0 -0.7253 4.8598 -2.8550 C 0 0 0 0 0 0 -3.1889 5.2368 6.8764 H 0 0 0 0 0 0 -4.1991 3.7857 6.8924 H 0 0 0 0 0 0 -4.4469 5.0488 8.0965 H 0 0 0 0 0 0 -3.2431 4.2336 10.5096 H 0 0 0 0 0 0 -1.0274 2.6991 10.9983 H 0 0 0 0 0 0 0.7723 1.4319 9.3713 H 0 0 0 0 0 0 -0.7610 2.4730 6.3903 H 0 0 0 0 0 0 -0.3461 3.2517 3.8983 H 0 0 0 0 0 0 -1.3757 1.8250 3.9313 H 0 0 0 0 0 0 0.3063 0.6191 2.4591 H 0 0 0 0 0 0 1.2395 2.0848 2.3117 H 0 0 0 0 0 0 -0.3287 0.2437 0.2716 H 0 0 0 0 0 0 0.7516 1.5261 -0.2329 H 0 0 0 0 0 0 -0.8721 1.1342 -1.9955 H 0 0 0 0 0 0 -2.2298 1.2597 -0.9011 H 0 0 0 0 0 0 -1.5049 4.9720 -0.3682 H 0 0 0 0 0 0 -2.5983 3.7372 0.1674 H 0 0 0 0 0 0 0.4088 3.8749 0.7389 H 0 0 0 0 0 0 -0.8915 4.1284 1.8835 H 0 0 0 0 0 0 -2.4415 1.9667 -3.4871 H 0 0 0 0 0 0 -2.4516 2.9200 -5.7546 H 0 0 0 0 0 0 -1.3752 5.1166 -6.2025 H 0 0 0 0 0 0 -0.2692 6.3538 -4.3509 H 0 0 0 0 0 0 -0.2214 5.4148 -2.0789 H 0 0 0 0 0 0 -0.6153 2.0986 1.2804 N 0 3 0 0 0 0 -1.5720 1.8546 1.4906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04465938 > 44.996 > 0.000123785 > 1 > ZINC04465938-3763 $$$$ ZINC04465939 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1363 1.9064 10.8520 C 0 0 0 0 0 0 -1.4362 2.9510 9.8165 C 0 0 0 0 0 0 -2.5463 3.8463 9.9074 C 0 0 0 0 0 0 -2.6207 4.7289 8.8629 C 0 0 0 0 0 0 -1.3180 4.4958 7.7357 S 0 0 0 0 0 0 -0.6884 3.1635 8.6805 C 0 0 0 0 0 0 0.5210 2.4786 8.2671 C 0 0 0 0 0 0 0.7298 1.9131 7.1276 N 0 0 0 0 0 0 -0.2691 1.8739 6.2136 N 0 0 0 0 0 0 -0.1400 1.3266 4.9971 C 0 0 0 0 0 0 0.8893 0.7876 4.5976 O 0 0 0 0 0 0 -1.3570 1.3901 4.0705 C 0 0 0 0 0 0 -1.0616 0.7386 2.6971 C 0 0 0 0 0 0 -2.0405 -0.3238 0.6998 C 0 0 0 0 0 0 -3.3139 -0.4888 -0.1478 C 0 0 0 0 0 0 -3.8398 0.8018 -0.5934 N 0 0 0 0 0 0 -3.9825 1.8180 0.4498 C 0 0 0 0 0 0 -2.6976 1.9678 1.2808 C 0 0 0 0 0 0 -4.3196 0.9856 -1.8495 C 0 0 0 0 0 0 -4.9863 -0.0616 -2.5281 C 0 0 0 0 0 0 -5.4832 0.1286 -3.8321 C 0 0 0 0 0 0 -5.3176 1.3678 -4.4767 C 0 0 0 0 0 0 -4.6540 2.4162 -3.8140 C 0 0 0 0 0 0 -4.1588 2.2265 -2.5092 C 0 0 0 0 0 0 -0.1924 2.1120 11.3579 H 0 0 0 0 0 0 -1.9116 1.8646 11.6176 H 0 0 0 0 0 0 -1.0651 0.9134 10.4074 H 0 0 0 0 0 0 -3.2403 3.8209 10.7366 H 0 0 0 0 0 0 -3.3449 5.5169 8.7050 H 0 0 0 0 0 0 1.3175 2.4476 9.0117 H 0 0 0 0 0 0 -1.1280 2.3107 6.5176 H 0 0 0 0 0 0 -1.6328 2.4388 3.9610 H 0 0 0 0 0 0 -2.1844 0.8815 4.5666 H 0 0 0 0 0 0 -0.6889 -0.2732 2.8740 H 0 0 0 0 0 0 -0.2533 1.2704 2.1897 H 0 0 0 0 0 0 -1.7485 -1.2973 1.0979 H 0 0 0 0 0 0 -1.2189 0.0130 0.0640 H 0 0 0 0 0 0 -3.0798 -1.1229 -1.0056 H 0 0 0 0 0 0 -4.0887 -1.0095 0.4178 H 0 0 0 0 0 0 -4.2678 2.7863 0.0363 H 0 0 0 0 0 0 -4.8133 1.5255 1.0945 H 0 0 0 0 0 0 -1.9110 2.4091 0.6652 H 0 0 0 0 0 0 -2.8879 2.6669 2.0950 H 0 0 0 0 0 0 -5.1444 -1.0198 -2.0566 H 0 0 0 0 0 0 -5.9960 -0.6767 -4.3386 H 0 0 0 0 0 0 -5.6986 1.5136 -5.4782 H 0 0 0 0 0 0 -4.5217 3.3669 -4.3108 H 0 0 0 0 0 0 -3.6378 3.0460 -2.0388 H 0 0 0 0 0 0 -2.2464 0.6509 1.8029 N 0 3 0 0 0 0 -3.0144 0.2772 2.3409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04465939 > 48.1909 > 7.46074e-05 > 1 > ZINC04465939-3764 $$$$ ZINC04465942 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.5876 3.3802 7.2021 C 0 0 0 0 0 0 -3.3080 3.4752 8.0081 C 0 0 0 0 0 0 -3.1442 4.5122 8.9457 C 0 0 0 0 0 0 -1.9719 4.5848 9.7204 C 0 0 0 0 0 0 -0.9476 3.6263 9.5651 C 0 0 0 0 0 0 -1.1019 2.5861 8.6126 C 0 0 0 0 0 0 -2.2882 2.5163 7.8463 C 0 0 0 0 0 0 -0.0547 1.5644 8.4104 C 0 0 0 0 0 0 0.5626 1.3480 7.2988 N 0 0 0 0 0 0 0.3214 2.1547 6.2352 N 0 0 0 0 0 0 0.9226 2.0121 5.0455 C 0 0 0 0 0 0 1.7254 1.1180 4.7899 O 0 0 0 0 0 0 0.5747 3.0346 3.9602 C 0 0 0 0 0 0 1.3925 2.7933 2.6674 C 0 0 0 0 0 0 1.4980 3.1586 0.2319 C 0 0 0 0 0 0 0.9971 4.0214 -0.9393 C 0 0 0 0 0 0 1.2823 5.4409 -0.7283 N 0 0 0 0 0 0 0.8900 5.9752 0.5764 C 0 0 0 0 0 0 1.4045 5.0992 1.7304 C 0 0 0 0 0 0 1.7218 6.2410 -1.7325 C 0 0 0 0 0 0 1.2883 6.0336 -3.0632 C 0 0 0 0 0 0 1.7452 6.8631 -4.1056 C 0 0 0 0 0 0 2.6443 7.9098 -3.8322 C 0 0 0 0 0 0 3.0852 8.1248 -2.5138 C 0 0 0 0 0 0 2.6267 7.2964 -1.4711 C 0 0 0 0 0 0 0.3001 3.7393 10.4292 C 0 0 0 0 0 0 -4.9184 4.3694 6.8838 H 0 0 0 0 0 0 -4.4541 2.7649 6.3122 H 0 0 0 0 0 0 -5.3783 2.9357 7.8077 H 0 0 0 0 0 0 -3.9237 5.2479 9.0886 H 0 0 0 0 0 0 -1.8696 5.3807 10.4449 H 0 0 0 0 0 0 -2.4223 1.7052 7.1437 H 0 0 0 0 0 0 0.2197 0.9578 9.2744 H 0 0 0 0 0 0 -0.3356 2.9013 6.4156 H 0 0 0 0 0 0 0.7642 4.0267 4.3695 H 0 0 0 0 0 0 -0.4944 2.9599 3.7582 H 0 0 0 0 0 0 1.2411 1.7563 2.3580 H 0 0 0 0 0 0 2.4617 2.8918 2.8695 H 0 0 0 0 0 0 1.1685 2.1288 0.0824 H 0 0 0 0 0 0 2.5900 3.1404 0.2320 H 0 0 0 0 0 0 1.4715 3.6688 -1.8577 H 0 0 0 0 0 0 -0.0779 3.8944 -1.0797 H 0 0 0 0 0 0 1.2321 7.0018 0.7135 H 0 0 0 0 0 0 -0.1997 6.0298 0.6048 H 0 0 0 0 0 0 2.4922 5.1741 1.7922 H 0 0 0 0 0 0 1.0095 5.4900 2.6680 H 0 0 0 0 0 0 0.5866 5.2497 -3.3053 H 0 0 0 0 0 0 1.4028 6.6990 -5.1175 H 0 0 0 0 0 0 2.9955 8.5463 -4.6328 H 0 0 0 0 0 0 3.7800 8.9255 -2.3039 H 0 0 0 0 0 0 3.0009 7.4779 -0.4755 H 0 0 0 0 0 0 1.1955 3.8087 9.8106 H 0 0 0 0 0 0 0.2673 4.6245 11.0652 H 0 0 0 0 0 0 0.3951 2.8687 11.0793 H 0 0 0 0 0 0 1.0099 3.6790 1.5358 N 0 3 0 0 0 0 0.0034 3.6689 1.4600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04465942 > 56.0762 > 9.08075e-05 > 1 > ZINC04465942-3765 $$$$ ZINC04466623 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.1689 4.1650 -1.3099 C 0 0 0 0 0 0 6.7644 3.7943 -1.8212 C 0 0 0 0 0 0 6.5438 1.4544 -0.9439 C 0 0 0 0 0 0 6.3813 0.7455 -2.2984 C 0 0 0 0 0 0 5.7642 3.3470 0.4458 C 0 0 0 0 0 0 4.9190 4.6300 0.4755 C 0 0 0 0 0 0 3.7092 4.3511 -0.2263 O 0 0 0 0 0 0 2.8279 5.4001 -0.4148 C 0 0 0 0 0 0 1.5093 5.1546 -0.8585 C 0 0 0 0 0 0 1.0309 3.8455 -1.0985 C 0 0 0 0 0 0 -0.2910 3.6540 -1.5501 C 0 0 0 0 0 0 -1.1312 4.7635 -1.7672 C 0 0 0 0 0 0 -0.6574 6.0686 -1.5259 C 0 0 0 0 0 0 0.6641 6.2737 -1.0612 C 0 0 0 0 0 0 1.2061 7.5582 -0.7927 C 0 0 0 0 0 0 2.4903 7.7100 -0.3807 N 0 0 0 0 0 0 3.2867 6.6549 -0.1952 N 0 0 0 0 0 0 0.4498 8.8183 -0.9249 C 0 0 0 0 0 0 0.8705 9.8164 -1.8322 C 0 0 0 0 0 0 0.1513 11.0203 -1.9664 C 0 0 0 0 0 0 -0.9994 11.2424 -1.1874 C 0 0 0 0 0 0 -1.4250 10.2617 -0.2724 C 0 0 0 0 0 0 -0.7019 9.0598 -0.1419 C 0 0 0 0 0 0 8.6621 4.8323 -2.0185 H 0 0 0 0 0 0 8.1403 4.6922 -0.3562 H 0 0 0 0 0 0 8.8148 3.2942 -1.1983 H 0 0 0 0 0 0 6.8494 3.3788 -2.8252 H 0 0 0 0 0 0 6.1824 4.7059 -1.9611 H 0 0 0 0 0 0 7.5876 1.4354 -0.6274 H 0 0 0 0 0 0 6.0007 0.8621 -0.2052 H 0 0 0 0 0 0 6.6637 -0.3050 -2.2104 H 0 0 0 0 0 0 5.3493 0.7705 -2.6507 H 0 0 0 0 0 0 7.0183 1.1709 -3.0740 H 0 0 0 0 0 0 6.7032 3.4990 0.9796 H 0 0 0 0 0 0 5.2211 2.5871 1.0102 H 0 0 0 0 0 0 5.4818 5.4551 0.0360 H 0 0 0 0 0 0 4.6932 4.9081 1.5067 H 0 0 0 0 0 0 1.6632 2.9891 -0.9292 H 0 0 0 0 0 0 -0.6681 2.6565 -1.7329 H 0 0 0 0 0 0 -2.1432 4.6119 -2.1192 H 0 0 0 0 0 0 -1.3133 6.9092 -1.7059 H 0 0 0 0 0 0 1.7574 9.6563 -2.4283 H 0 0 0 0 0 0 0.4849 11.7755 -2.6638 H 0 0 0 0 0 0 -1.5506 12.1670 -1.2867 H 0 0 0 0 0 0 -2.3036 10.4346 0.3330 H 0 0 0 0 0 0 -1.0327 8.3170 0.5697 H 0 0 0 0 0 0 6.0145 2.8482 -0.9387 N 0 3 0 0 0 0 5.0893 2.7843 -1.3465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 47 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04466623 > 79.7171 > 5.98344e-05 > 1 > ZINC04466623-3766 $$$$ ZINC04467699 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.6943 8.0543 9.4592 C 0 0 0 0 0 0 -0.6866 6.5546 9.1855 C 0 0 0 0 0 0 -0.8506 5.7786 10.1244 O 0 0 0 0 0 0 -0.4782 6.1011 7.7786 C 0 0 0 0 0 0 -0.4265 4.7171 7.5033 C 0 0 0 0 0 0 -0.2309 4.2498 6.1896 C 0 0 0 0 0 0 -0.0862 5.1569 5.1162 C 0 0 0 0 0 0 -0.1411 6.5421 5.3907 C 0 0 0 0 0 0 -0.3331 7.0110 6.7059 C 0 0 0 0 0 0 0.0954 4.7085 3.8490 N 0 0 0 0 0 0 -0.4933 5.3701 2.6868 C 0 0 0 0 0 0 -1.2595 4.3648 1.8094 C 0 0 0 0 0 0 0.1620 2.5346 2.6569 C 0 0 0 0 0 0 0.9215 3.5438 3.5333 C 0 0 0 0 0 0 -1.1344 2.2573 0.5440 C 0 0 0 0 0 0 -0.2323 1.1459 0.0266 C 0 0 0 0 0 0 -0.4206 -0.1755 0.2043 C 0 0 0 0 0 0 -1.5682 -0.8063 0.8790 C 0 0 0 0 0 0 -2.8384 -0.7009 0.2683 C 0 0 0 0 0 0 -3.9609 -1.3399 0.8261 C 0 0 0 0 0 0 -3.8225 -2.1052 1.9967 C 0 0 0 0 0 0 -2.5612 -2.2248 2.6091 C 0 0 0 0 0 0 -1.4271 -1.5780 2.0677 C 0 0 0 0 0 0 -0.1376 -1.7017 2.7741 N 0 3 0 0 0 0 0.1491 -2.7892 3.2580 O 0 0 0 0 0 0 0.5590 -0.6951 2.8801 O 0 5 0 0 0 0 -1.5110 8.5356 8.9224 H 0 0 0 0 0 0 -0.8300 8.2383 10.5250 H 0 0 0 0 0 0 0.2502 8.5026 9.1527 H 0 0 0 0 0 0 -0.5384 4.0026 8.3081 H 0 0 0 0 0 0 -0.2128 3.1829 6.0279 H 0 0 0 0 0 0 -0.0160 7.2682 4.6014 H 0 0 0 0 0 0 -0.3622 8.0778 6.8727 H 0 0 0 0 0 0 0.2992 5.8580 2.1166 H 0 0 0 0 0 0 -1.1818 6.1593 2.9948 H 0 0 0 0 0 0 -1.6103 4.8673 0.9064 H 0 0 0 0 0 0 -2.1486 4.0241 2.3442 H 0 0 0 0 0 0 -0.6288 2.0566 3.2384 H 0 0 0 0 0 0 0.8608 1.7519 2.3639 H 0 0 0 0 0 0 1.8144 3.8927 3.0116 H 0 0 0 0 0 0 1.2923 3.0513 4.4336 H 0 0 0 0 0 0 -1.5154 2.8023 -0.3214 H 0 0 0 0 0 0 -2.0028 1.8468 1.0615 H 0 0 0 0 0 0 0.6433 1.4581 -0.5270 H 0 0 0 0 0 0 0.3134 -0.8603 -0.2013 H 0 0 0 0 0 0 -2.9571 -0.1479 -0.6529 H 0 0 0 0 0 0 -4.9268 -1.2616 0.3456 H 0 0 0 0 0 0 -4.6809 -2.6086 2.4209 H 0 0 0 0 0 0 -2.4602 -2.8169 3.5085 H 0 0 0 0 0 0 -0.4182 3.1916 1.4529 N 0 3 0 0 0 0 0.3702 3.5683 0.9477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 50 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 50 51 1 0 0 0 M CHG 3 24 1 26 -1 50 1 M END > ZINC04467699 > 75.8535 > 0.000103306 > 1 > ZINC04467699-3767 $$$$ ZINC04468292 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.2037 -3.7940 0.4967 C 0 0 0 0 0 0 -4.9774 -3.4834 -0.3770 C 0 0 0 0 0 0 -4.2484 -2.4512 -2.4988 C 0 0 0 0 0 0 -4.6142 -1.4395 -3.5987 C 0 0 0 0 0 0 -4.8603 -0.1050 -3.0524 N 0 0 0 0 0 0 -5.7659 -0.0500 -1.9033 C 0 0 0 0 0 0 -5.3801 -1.0677 -0.8178 C 0 0 0 0 0 0 -4.4884 1.0190 -3.7152 C 0 0 0 0 0 0 -4.4879 1.0590 -5.1284 C 0 0 0 0 0 0 -4.1187 2.2319 -5.8131 C 0 0 0 0 0 0 -3.7238 3.3836 -5.0972 C 0 0 0 0 0 0 -3.7295 3.3495 -3.6902 C 0 0 0 0 0 0 -4.1017 2.1780 -3.0047 C 0 0 0 0 0 0 -3.3915 4.5773 -5.7386 N 0 0 0 0 0 0 -2.4811 4.6586 -6.6336 C 0 0 0 0 0 0 -1.4721 3.6489 -7.0670 C 0 0 0 0 0 0 -0.8435 2.8019 -6.1229 C 0 0 0 0 0 0 0.1287 1.8646 -6.5211 C 0 0 0 0 0 0 0.4940 1.7673 -7.8751 C 0 0 0 0 0 0 -0.1091 2.6108 -8.8255 C 0 0 0 0 0 0 -1.0828 3.5511 -8.4291 C 0 0 0 0 0 0 -1.6410 4.3537 -9.3851 O 0 0 0 0 0 0 -6.4901 -2.9555 1.1319 H 0 0 0 0 0 0 -7.0696 -4.0772 -0.1033 H 0 0 0 0 0 0 -5.9907 -4.6308 1.1642 H 0 0 0 0 0 0 -4.6893 -4.4081 -0.8810 H 0 0 0 0 0 0 -4.1270 -3.2001 0.2467 H 0 0 0 0 0 0 -4.1852 -3.4482 -2.9383 H 0 0 0 0 0 0 -3.2575 -2.2189 -2.1033 H 0 0 0 0 0 0 -3.8015 -1.4060 -4.3276 H 0 0 0 0 0 0 -5.5026 -1.7668 -4.1421 H 0 0 0 0 0 0 -5.8081 0.9490 -1.4672 H 0 0 0 0 0 0 -6.7777 -0.2500 -2.2608 H 0 0 0 0 0 0 -4.4406 -0.7673 -0.3497 H 0 0 0 0 0 0 -6.1396 -1.0492 -0.0361 H 0 0 0 0 0 0 -4.7969 0.2061 -5.7127 H 0 0 0 0 0 0 -4.1493 2.2490 -6.8933 H 0 0 0 0 0 0 -3.4471 4.2313 -3.1329 H 0 0 0 0 0 0 -4.0734 2.1904 -1.9264 H 0 0 0 0 0 0 -2.4055 5.6067 -7.1727 H 0 0 0 0 0 0 -1.0989 2.8792 -5.0764 H 0 0 0 0 0 0 0.6010 1.2288 -5.7860 H 0 0 0 0 0 0 1.2438 1.0532 -8.1848 H 0 0 0 0 0 0 0.1882 2.5293 -9.8609 H 0 0 0 0 0 0 -1.2810 4.2358 -10.2516 H 0 0 0 0 0 0 -5.2411 -2.4311 -1.3937 N 0 3 0 0 0 0 -6.1271 -2.6423 -1.8299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 46 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04468292 > 63.92 > 6.69688e-05 > 1 > ZINC04468292-3768 $$$$ ZINC04468413 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.2157 -7.7011 -0.5193 C 0 0 0 0 0 0 -5.4508 -6.6749 -0.4226 C 0 0 0 0 0 0 -3.5940 -5.4742 -1.5344 C 0 0 0 0 0 0 -2.5626 -5.4272 -2.5849 N 0 0 0 0 0 0 -1.4180 -4.7202 -2.4766 C 0 0 0 0 0 0 -1.1340 -4.1504 -1.4274 O 0 0 0 0 0 0 -0.6110 -4.7700 -3.7089 C 0 0 0 0 0 0 0.5784 -4.1785 -3.9626 C 0 0 0 0 0 0 1.3799 -3.2242 -3.1749 C 0 0 0 0 0 0 0.9518 -2.2820 -2.2780 C 0 0 0 0 0 0 2.0511 -1.5958 -1.7667 N 0 0 0 0 0 0 3.2134 -2.1229 -2.3188 C 0 0 0 0 0 0 2.8096 -3.1539 -3.2197 C 0 0 0 0 0 0 3.8256 -3.8484 -3.9188 C 0 0 0 0 0 0 5.1864 -3.5331 -3.7290 C 0 0 0 0 0 0 5.5611 -2.5142 -2.8332 C 0 0 0 0 0 0 4.5720 -1.8071 -2.1252 C 0 0 0 0 0 0 2.0087 -0.5257 -0.7784 C 0 0 0 0 0 0 0.6566 0.1671 -0.7107 C 0 0 0 0 0 0 -0.2312 -0.1068 0.3513 C 0 0 0 0 0 0 -1.4842 0.5342 0.4084 C 0 0 0 0 0 0 -1.8547 1.4487 -0.5967 C 0 0 0 0 0 0 -0.9720 1.7220 -1.6595 C 0 0 0 0 0 0 0.2817 1.0828 -1.7163 C 0 0 0 0 0 0 -1.4239 -5.8172 -4.8731 S 0 0 0 0 0 0 -2.7111 -6.0571 -3.7459 C 0 0 0 0 0 0 -3.6758 -6.7873 -3.9762 O 0 0 0 0 0 0 -2.8941 -7.2994 0.4433 H 0 0 0 0 0 0 -3.6553 -8.6848 -0.3463 H 0 0 0 0 0 0 -2.3276 -7.8466 -1.1359 H 0 0 0 0 0 0 -6.1848 -6.0850 -0.9743 H 0 0 0 0 0 0 -5.8934 -7.6561 -0.2430 H 0 0 0 0 0 0 -5.2881 -6.1953 0.5444 H 0 0 0 0 0 0 -3.2473 -5.0097 -0.6085 H 0 0 0 0 0 0 -4.3975 -4.8243 -1.8877 H 0 0 0 0 0 0 1.0021 -4.3742 -4.9376 H 0 0 0 0 0 0 -0.0474 -2.0159 -1.9637 H 0 0 0 0 0 0 3.5563 -4.6327 -4.6090 H 0 0 0 0 0 0 5.9489 -4.0738 -4.2735 H 0 0 0 0 0 0 6.6066 -2.2753 -2.6915 H 0 0 0 0 0 0 4.8589 -1.0247 -1.4393 H 0 0 0 0 0 0 2.7713 0.2142 -1.0259 H 0 0 0 0 0 0 2.2744 -0.9420 0.1940 H 0 0 0 0 0 0 0.0481 -0.8053 1.1270 H 0 0 0 0 0 0 -2.1579 0.3319 1.2284 H 0 0 0 0 0 0 -2.8119 1.9478 -0.5490 H 0 0 0 0 0 0 -1.2528 2.4280 -2.4280 H 0 0 0 0 0 0 0.9567 1.2961 -2.5332 H 0 0 0 0 0 0 -4.1847 -6.7964 -1.1840 N 0 3 0 0 0 0 -4.4275 -7.2239 -2.0749 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 49 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 49 1 0 0 0 4 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04468413 > 26.7622 > 0.000109078 > 1 > ZINC04468413-3769 $$$$ ZINC04468473 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.1781 -0.2276 -1.4348 C 0 0 0 0 0 0 0.3806 1.1578 -1.6229 C 0 0 0 0 0 0 1.6194 1.7559 -1.2826 C 0 0 0 0 0 0 2.6747 0.9758 -0.7419 C 0 0 0 0 0 0 2.4583 -0.4051 -0.5662 C 0 0 0 0 0 0 1.2393 -0.9802 -0.9055 C 0 0 0 0 0 0 1.3297 -2.4038 -0.6068 C 0 0 0 0 0 0 0.4700 -3.2559 -0.8096 O 0 0 0 0 0 0 2.6954 -2.5463 -0.0583 C 0 0 0 0 0 0 3.3081 -3.6701 0.3695 C 0 0 0 0 0 0 2.7601 -5.0279 0.5230 C 0 0 0 0 0 0 1.5067 -5.2873 1.1095 C 0 0 0 0 0 0 1.0649 -6.6179 1.2126 C 0 0 0 0 0 0 1.7942 -7.6672 0.7918 N 0 0 0 0 0 0 2.9967 -7.4235 0.2416 C 0 0 0 0 0 0 3.5219 -6.1277 0.0889 C 0 0 0 0 0 0 3.3396 -1.3294 -0.0719 O 0 0 0 0 0 0 3.9993 1.6127 -0.3532 C 0 0 0 0 0 0 4.9164 1.6043 -2.6586 C 0 0 0 0 0 0 5.7610 2.3273 -3.7264 C 0 0 0 0 0 0 7.2722 2.2554 -3.4466 C 0 0 0 0 0 0 7.7492 3.1503 -2.2950 C 0 0 0 0 0 0 7.0020 2.9315 -0.9694 C 0 0 0 0 0 0 5.5475 3.4388 -1.0158 C 0 0 0 0 0 0 1.8143 3.0912 -1.5042 O 0 0 0 0 0 0 -0.7604 -0.7018 -1.6901 H 0 0 0 0 0 0 -0.4262 1.7469 -2.0375 H 0 0 0 0 0 0 4.3239 -3.5648 0.7194 H 0 0 0 0 0 0 0.8728 -4.4938 1.4752 H 0 0 0 0 0 0 0.1047 -6.8446 1.6520 H 0 0 0 0 0 0 3.5589 -8.2854 -0.0862 H 0 0 0 0 0 0 4.4940 -5.9976 -0.3627 H 0 0 0 0 0 0 3.7972 2.2392 0.5168 H 0 0 0 0 0 0 4.7207 0.8581 -0.0356 H 0 0 0 0 0 0 5.4302 0.6937 -2.3449 H 0 0 0 0 0 0 3.9877 1.2710 -3.1251 H 0 0 0 0 0 0 5.4295 3.3540 -3.8885 H 0 0 0 0 0 0 5.5912 1.8204 -4.6784 H 0 0 0 0 0 0 7.8114 2.5477 -4.3499 H 0 0 0 0 0 0 7.5686 1.2218 -3.2588 H 0 0 0 0 0 0 7.6806 4.1986 -2.5915 H 0 0 0 0 0 0 8.8137 2.9670 -2.1357 H 0 0 0 0 0 0 7.5326 3.5035 -0.2057 H 0 0 0 0 0 0 7.0632 1.8914 -0.6459 H 0 0 0 0 0 0 5.4814 4.3116 -1.6676 H 0 0 0 0 0 0 5.2647 3.8156 -0.0314 H 0 0 0 0 0 0 1.0021 3.5444 -1.7125 H 0 0 0 0 0 0 4.5531 2.4254 -1.4666 N 0 3 0 0 0 0 3.7335 2.9645 -1.7414 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 48 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04468473 > 24.552 > 8.50913e-05 > 1 > ZINC04468473-3770 $$$$ ZINC04468588 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.3923 0.7082 0.3502 C 0 0 0 0 0 0 -4.9038 0.5682 0.3984 C 0 0 0 0 0 0 -4.1236 -0.4854 0.7846 C 0 0 0 0 0 0 -2.7670 -0.0774 0.6437 C 0 0 0 0 0 0 -2.7337 1.2165 0.2005 C 0 0 0 0 0 0 -4.0569 1.6123 0.0407 N 0 0 0 0 0 0 -4.4775 2.8841 -0.4012 C 0 0 0 0 0 0 -4.5822 3.1508 -1.7812 C 0 0 0 0 0 0 -5.0019 4.4221 -2.2203 C 0 0 0 0 0 0 -5.3163 5.4238 -1.2802 C 0 0 0 0 0 0 -5.2111 5.1557 0.0992 C 0 0 0 0 0 0 -4.7913 3.8851 0.5398 C 0 0 0 0 0 0 -1.5975 2.1494 -0.0962 C 0 0 0 0 0 0 -1.5798 -0.8941 0.9653 C 0 0 0 0 0 0 -1.4245 -2.1389 0.6646 N 0 0 0 0 0 0 -2.3601 -2.7561 -0.0940 N 0 0 0 0 0 0 -2.2901 -4.0442 -0.4512 C 0 0 0 0 0 0 -1.3821 -4.8108 -0.1210 O 0 0 0 0 0 0 -3.4039 -4.6107 -1.3246 C 0 0 0 0 0 0 -2.7542 -6.3407 -3.0045 C 0 0 0 0 0 0 -2.2786 -7.7984 -3.1358 C 0 0 0 0 0 0 -3.2819 -8.6557 -2.6052 O 0 0 0 0 0 0 -3.5223 -8.4432 -1.2195 C 0 0 0 0 0 0 -4.0402 -7.0074 -1.0217 C 0 0 0 0 0 0 -6.7309 1.4898 1.0313 H 0 0 0 0 0 0 -6.7288 0.9687 -0.6537 H 0 0 0 0 0 0 -6.8847 -0.2202 0.6394 H 0 0 0 0 0 0 -4.4921 -1.4316 1.1534 H 0 0 0 0 0 0 -4.3399 2.3818 -2.4995 H 0 0 0 0 0 0 -5.0826 4.6307 -3.2775 H 0 0 0 0 0 0 -5.6377 6.3995 -1.6172 H 0 0 0 0 0 0 -5.4516 5.9252 0.8190 H 0 0 0 0 0 0 -4.7087 3.6771 1.5968 H 0 0 0 0 0 0 -1.6358 2.4938 -1.1299 H 0 0 0 0 0 0 -1.6388 3.0268 0.5502 H 0 0 0 0 0 0 -0.6301 1.6718 0.0561 H 0 0 0 0 0 0 -0.7657 -0.3938 1.4914 H 0 0 0 0 0 0 -3.1186 -2.1504 -0.3841 H 0 0 0 0 0 0 -4.3570 -4.5065 -0.8034 H 0 0 0 0 0 0 -3.4715 -4.0328 -2.2480 H 0 0 0 0 0 0 -3.6345 -6.1787 -3.6293 H 0 0 0 0 0 0 -1.9751 -5.6667 -3.3655 H 0 0 0 0 0 0 -1.3308 -7.9551 -2.6174 H 0 0 0 0 0 0 -2.1133 -8.0496 -4.1843 H 0 0 0 0 0 0 -2.6117 -8.6196 -0.6439 H 0 0 0 0 0 0 -4.2633 -9.1640 -0.8718 H 0 0 0 0 0 0 -4.1851 -6.8134 0.0427 H 0 0 0 0 0 0 -5.0122 -6.8923 -1.5050 H 0 0 0 0 0 0 -3.0762 -6.0329 -1.5893 N 0 3 0 0 0 0 -2.2079 -6.1133 -1.0548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04468588 > 29.7963 > 0.000113936 > 1 > ZINC04468588-3771 $$$$ ZINC04470477 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.5513 4.4190 -1.1705 C 0 0 0 0 0 0 -3.0176 5.0308 0.1055 C 0 0 0 0 0 0 -2.8409 6.2601 0.6715 C 0 0 0 0 0 0 -3.4976 6.2169 1.9311 C 0 0 0 0 0 0 -4.0264 4.9632 2.0555 C 0 0 0 0 0 0 -3.7636 4.2393 0.9262 O 0 0 0 0 0 0 -4.7650 4.3498 3.1210 C 0 0 0 0 0 0 -5.3232 3.1286 3.2624 C 0 0 0 0 0 0 -5.2579 2.1052 2.2364 C 0 0 0 0 0 0 -4.3703 1.2593 2.1962 O 0 0 0 0 0 0 -6.2471 2.1487 1.3047 N 0 0 0 0 0 0 -7.2823 3.1849 1.1695 C 0 0 0 0 0 0 -7.0220 4.0276 -0.0953 C 0 0 0 0 0 0 -5.8976 2.0602 -1.1155 C 0 0 0 0 0 0 -6.2308 1.2487 0.1462 C 0 0 0 0 0 0 -6.5273 3.9772 -2.5275 C 0 0 0 0 0 0 -7.6935 4.8581 -2.9516 C 0 0 0 0 0 0 -7.8183 6.1802 -2.7286 C 0 0 0 0 0 0 -6.8356 7.0420 -2.0623 C 0 0 0 0 0 0 -7.2230 7.7776 -0.9231 C 0 0 0 0 0 0 -6.2953 8.6043 -0.2603 C 0 0 0 0 0 0 -4.9773 8.7114 -0.7422 C 0 0 0 0 0 0 -4.5892 7.9956 -1.8904 C 0 0 0 0 0 0 -5.5160 7.1657 -2.5498 C 0 0 0 0 0 0 -2.5332 3.3312 -1.1015 H 0 0 0 0 0 0 -1.5384 4.7495 -1.4035 H 0 0 0 0 0 0 -3.1949 4.7073 -2.0003 H 0 0 0 0 0 0 -2.2903 7.0857 0.2432 H 0 0 0 0 0 0 -3.5546 7.0052 2.6684 H 0 0 0 0 0 0 -4.8829 5.0018 3.9747 H 0 0 0 0 0 0 -5.8323 2.8881 4.1841 H 0 0 0 0 0 0 -8.2532 2.6921 1.0978 H 0 0 0 0 0 0 -7.3705 3.8424 2.0347 H 0 0 0 0 0 0 -6.1323 4.6424 0.0478 H 0 0 0 0 0 0 -7.8503 4.7243 -0.2297 H 0 0 0 0 0 0 -4.8823 2.4534 -1.0332 H 0 0 0 0 0 0 -5.9086 1.4013 -1.9854 H 0 0 0 0 0 0 -5.5182 0.4275 0.2520 H 0 0 0 0 0 0 -7.2053 0.7674 0.0523 H 0 0 0 0 0 0 -5.6243 4.5571 -2.3431 H 0 0 0 0 0 0 -6.2987 3.3165 -3.3656 H 0 0 0 0 0 0 -8.4997 4.3584 -3.4723 H 0 0 0 0 0 0 -8.7109 6.6821 -3.0798 H 0 0 0 0 0 0 -8.2357 7.7171 -0.5501 H 0 0 0 0 0 0 -6.5965 9.1684 0.6113 H 0 0 0 0 0 0 -4.2681 9.3541 -0.2392 H 0 0 0 0 0 0 -3.5821 8.0951 -2.2704 H 0 0 0 0 0 0 -5.2099 6.6438 -3.4450 H 0 0 0 0 0 0 -6.8535 3.1836 -1.3150 N 0 3 0 0 0 0 -7.7507 2.7521 -1.4857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04470477 > 45.4723 > 7.90145e-05 > 1 > ZINC04470477-3772 $$$$ ZINC04472877 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 1.9852 2.7002 -0.8200 C 0 0 0 0 0 0 0.5655 2.2308 -1.1908 C 0 0 0 0 0 0 1.2021 0.0086 -2.1719 C 0 0 0 0 0 0 0.9139 0.4089 -3.6286 C 0 0 0 0 0 0 0.4672 0.1323 0.1826 C 0 0 0 0 0 0 -0.6420 0.5961 1.1555 C 0 0 0 0 0 0 -0.5656 -0.1169 2.4380 N 0 0 0 0 0 0 -1.2364 -1.3293 2.6581 C 0 0 0 0 0 0 -0.7546 -2.2630 3.5230 C 0 0 0 0 0 0 0.5067 -1.9693 4.2331 C 0 0 0 0 0 0 1.0916 -2.8272 4.8907 O 0 0 0 0 0 0 1.0055 -0.6651 4.1631 N 0 0 0 0 0 0 0.4587 0.1769 3.3486 C 0 0 0 0 0 0 0.9603 1.6117 3.3627 C 0 0 0 0 0 0 -1.4119 -3.5737 3.7039 C 0 0 0 0 0 0 -1.4828 -4.4910 2.6320 C 0 0 0 0 0 0 -2.1087 -5.7398 2.8132 C 0 0 0 0 0 0 -2.6605 -6.0771 4.0643 C 0 0 0 0 0 0 -2.5837 -5.1675 5.1368 C 0 0 0 0 0 0 -1.9588 -3.9181 4.9589 C 0 0 0 0 0 0 -2.5557 -1.5155 1.9086 C 0 0 0 0 0 0 2.0388 3.7899 -0.8466 H 0 0 0 0 0 0 2.2791 2.3992 0.1852 H 0 0 0 0 0 0 2.7397 2.3366 -1.5180 H 0 0 0 0 0 0 0.3092 2.6200 -2.1767 H 0 0 0 0 0 0 -0.1528 2.7063 -0.5231 H 0 0 0 0 0 0 2.2650 0.1223 -1.9526 H 0 0 0 0 0 0 0.9955 -1.0597 -2.0828 H 0 0 0 0 0 0 1.2430 1.4234 -3.8559 H 0 0 0 0 0 0 1.4509 -0.2490 -4.3143 H 0 0 0 0 0 0 -0.1459 0.3287 -3.8739 H 0 0 0 0 0 0 0.3770 -0.9512 0.0826 H 0 0 0 0 0 0 1.4582 0.3029 0.6051 H 0 0 0 0 0 0 -0.5816 1.6673 1.3415 H 0 0 0 0 0 0 -1.6123 0.4579 0.6839 H 0 0 0 0 0 0 0.1280 2.3149 3.4031 H 0 0 0 0 0 0 1.5716 1.7901 4.2494 H 0 0 0 0 0 0 1.5784 1.8252 2.4927 H 0 0 0 0 0 0 -1.0545 -4.2463 1.6720 H 0 0 0 0 0 0 -2.1623 -6.4447 1.9959 H 0 0 0 0 0 0 -3.1372 -7.0370 4.2049 H 0 0 0 0 0 0 -3.0007 -5.4308 6.0986 H 0 0 0 0 0 0 -1.8994 -3.2292 5.7898 H 0 0 0 0 0 0 -2.3912 -1.9817 0.9375 H 0 0 0 0 0 0 -3.2397 -2.1529 2.4708 H 0 0 0 0 0 0 -3.0905 -0.5755 1.7757 H 0 0 0 0 0 0 0.3756 0.7476 -1.1730 N 0 3 0 0 0 0 -0.5802 0.5936 -1.4670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 47 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04472877 > 60.4445 > 4.32927e-05 > 1 > ZINC04472877-3773 $$$$ ZINC04474859 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.5545 5.0186 6.2350 C 0 0 0 0 0 0 3.3294 3.7284 5.9574 C 0 0 0 0 0 0 3.8824 3.7935 4.6535 O 0 0 0 0 0 0 4.6522 2.7908 4.2094 C 0 0 0 0 0 0 4.8429 1.7289 4.8013 O 0 0 0 0 0 0 5.2274 3.0459 2.7919 C 0 0 0 0 0 0 6.1902 1.9048 2.3378 C 0 0 0 0 0 0 5.5160 0.5395 2.0734 C 0 0 0 0 0 0 3.3806 1.6834 1.5931 C 0 0 0 0 0 0 4.0548 3.0580 1.7685 C 0 0 0 0 0 0 3.7503 -0.6310 0.7650 C 0 0 0 0 0 0 3.5688 -0.6371 -0.7489 C 0 0 0 0 0 0 4.0479 0.3118 -1.3683 O 0 0 0 0 0 0 2.9172 -1.6790 -1.2922 N 0 0 0 0 0 0 2.6133 -1.9256 -2.6601 C 0 0 0 0 0 0 2.6160 -0.9257 -3.6636 C 0 0 0 0 0 0 2.2848 -1.2514 -4.9928 C 0 0 0 0 0 0 1.9416 -2.5735 -5.3363 C 0 0 0 0 0 0 1.9242 -3.5688 -4.3404 C 0 0 0 0 0 0 2.2549 -3.2453 -3.0108 C 0 0 0 0 0 0 1.5835 -2.9204 -6.7672 C 0 0 0 0 0 0 6.0115 4.3757 2.8146 C 0 0 0 0 0 0 7.2011 4.4739 3.5800 C 0 0 0 0 0 0 7.9416 5.6702 3.6215 C 0 0 0 0 0 0 7.5044 6.7945 2.9006 C 0 0 0 0 0 0 6.3224 6.7205 2.1436 C 0 0 0 0 0 0 5.5805 5.5244 2.1014 C 0 0 0 0 0 0 2.1203 5.0027 7.2350 H 0 0 0 0 0 0 3.2077 5.8895 6.1709 H 0 0 0 0 0 0 1.7422 5.1544 5.5209 H 0 0 0 0 0 0 2.6681 2.8648 6.0400 H 0 0 0 0 0 0 4.1260 3.6045 6.6929 H 0 0 0 0 0 0 6.9816 1.7553 3.0738 H 0 0 0 0 0 0 6.7020 2.2226 1.4276 H 0 0 0 0 0 0 5.1890 0.0690 3.0011 H 0 0 0 0 0 0 6.2558 -0.1360 1.6404 H 0 0 0 0 0 0 2.5873 1.7712 0.8482 H 0 0 0 0 0 0 2.9006 1.3617 2.5193 H 0 0 0 0 0 0 3.2976 3.7881 2.0626 H 0 0 0 0 0 0 4.4212 3.3827 0.7929 H 0 0 0 0 0 0 2.7974 -0.7917 1.2723 H 0 0 0 0 0 0 4.4021 -1.4670 1.0246 H 0 0 0 0 0 0 2.6366 -2.4218 -0.6698 H 0 0 0 0 0 0 2.8594 0.1028 -3.4471 H 0 0 0 0 0 0 2.2923 -0.4790 -5.7489 H 0 0 0 0 0 0 1.6559 -4.5849 -4.5938 H 0 0 0 0 0 0 2.2331 -4.0310 -2.2698 H 0 0 0 0 0 0 0.5124 -2.7962 -6.9291 H 0 0 0 0 0 0 2.1131 -2.2761 -7.4698 H 0 0 0 0 0 0 1.8474 -3.9532 -6.9972 H 0 0 0 0 0 0 7.5601 3.6360 4.1596 H 0 0 0 0 0 0 8.8452 5.7291 4.2120 H 0 0 0 0 0 0 8.0710 7.7146 2.9342 H 0 0 0 0 0 0 5.9823 7.5889 1.5969 H 0 0 0 0 0 0 4.6756 5.5318 1.5143 H 0 0 0 0 0 0 4.3644 0.6650 1.1481 N 0 3 0 0 0 0 4.7151 0.9837 0.2445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 56 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 56 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04474859 > 10.2128 > 9.44899e-05 > 1 > ZINC04474859-3774 $$$$ ZINC04488483 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.0407 9.4166 0.8380 C 0 0 0 0 0 0 1.6352 8.0185 0.6592 C 0 0 0 0 0 0 0.5625 7.0885 0.5490 O 0 0 0 0 0 0 0.8647 5.7665 0.2841 C 0 0 0 0 0 0 2.1801 5.2493 0.3082 C 0 0 0 0 0 0 2.4073 3.8841 0.0782 C 0 0 0 0 0 0 1.3299 3.0151 -0.1694 C 0 0 0 0 0 0 1.5969 1.6471 -0.3809 C 0 0 0 0 0 0 0.5444 0.7497 -0.6267 C 0 0 0 0 0 0 -0.7783 1.2208 -0.6612 C 0 0 0 0 0 0 -1.0516 2.5861 -0.4521 C 0 0 0 0 0 0 -0.0023 3.5101 -0.2040 C 0 0 0 0 0 0 -0.2253 4.9012 0.0126 C 0 0 0 0 0 0 -1.6086 5.5376 -0.0186 C 0 0 0 0 0 0 -3.2104 6.7715 1.4274 C 0 0 0 0 0 0 -3.4368 7.3107 2.8448 C 0 0 0 0 0 0 -4.9879 8.2463 2.9567 S 0 0 0 0 0 0 -4.9025 8.7081 4.6615 C 0 0 0 0 0 0 -3.9164 8.3902 5.4893 N 0 0 0 0 0 0 -4.2921 8.9660 6.6872 N 0 0 0 0 0 0 -5.4309 9.5868 6.5758 N 0 0 0 0 0 0 -5.8346 9.4330 5.2923 N 0 0 0 0 0 0 -7.0790 10.0074 4.8241 C 0 0 0 0 0 0 0.4335 9.4789 1.7409 H 0 0 0 0 0 0 1.8315 10.1634 0.9209 H 0 0 0 0 0 0 0.4170 9.6922 -0.0127 H 0 0 0 0 0 0 2.2652 7.7781 1.5173 H 0 0 0 0 0 0 2.2568 7.9965 -0.2378 H 0 0 0 0 0 0 3.0396 5.8722 0.5085 H 0 0 0 0 0 0 3.4194 3.5038 0.1011 H 0 0 0 0 0 0 2.6120 1.2758 -0.3567 H 0 0 0 0 0 0 0.7535 -0.2986 -0.7902 H 0 0 0 0 0 0 -1.5855 0.5273 -0.8532 H 0 0 0 0 0 0 -2.0895 2.8673 -0.4963 H 0 0 0 0 0 0 -1.5752 6.3842 -0.7074 H 0 0 0 0 0 0 -2.3918 4.8866 -0.3971 H 0 0 0 0 0 0 -3.1877 7.6036 0.7207 H 0 0 0 0 0 0 -4.0431 6.1282 1.1368 H 0 0 0 0 0 0 -3.4736 6.4921 3.5662 H 0 0 0 0 0 0 -2.6149 7.9668 3.1383 H 0 0 0 0 0 0 -7.7336 9.2153 4.4608 H 0 0 0 0 0 0 -7.5811 10.5388 5.6336 H 0 0 0 0 0 0 -6.8767 10.7068 4.0131 H 0 0 0 0 0 0 -1.9456 6.0136 1.3356 N 0 3 0 0 0 0 -1.1719 6.6135 1.6005 H 0 0 0 0 0 0 -1.9597 5.2201 1.9607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 1 44 1 M END > ZINC04488483 > 6.78942 > 6.58487e-05 > 1 > ZINC04488483-3775 $$$$ ZINC04488586 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.3047 1.2681 0.5152 C 0 0 0 0 0 0 -1.0211 1.8325 0.1317 N 0 0 0 0 0 0 0.1211 1.0813 -0.0819 C 0 0 0 0 0 0 1.1402 1.9293 -0.4018 C 0 0 0 0 0 0 0.6179 3.2493 -0.3863 C 0 0 0 0 0 0 -0.7106 3.1753 -0.0664 C 0 0 0 0 0 0 -1.7097 4.2752 0.0519 C 0 0 0 0 0 0 -3.1154 5.7764 -1.3388 C 0 0 0 0 0 0 -3.5031 6.1362 -2.7782 C 0 0 0 0 0 0 -4.7097 7.4911 -2.8157 S 0 0 0 0 0 0 -4.8924 7.6517 -4.5731 C 0 0 0 0 0 0 -4.3101 6.8499 -5.4581 N 0 0 0 0 0 0 -4.6762 7.3715 -6.6882 N 0 0 0 0 0 0 -5.4279 8.4256 -6.5529 N 0 0 0 0 0 0 -5.5914 8.5977 -5.2218 N 0 0 0 0 0 0 -6.3137 9.6536 -4.6172 C 0 0 0 0 0 0 -7.2992 9.3999 -3.6357 C 0 0 0 0 0 0 -8.0157 10.4670 -3.0588 C 0 0 0 0 0 0 -7.7587 11.7904 -3.4658 C 0 0 0 0 0 0 -6.7904 12.0474 -4.4552 C 0 0 0 0 0 0 -6.0733 10.9815 -5.0332 C 0 0 0 0 0 0 -2.5788 1.6120 1.5133 H 0 0 0 0 0 0 -3.0760 1.5582 -0.1978 H 0 0 0 0 0 0 -2.2474 0.1783 0.5343 H 0 0 0 0 0 0 0.1171 0.0033 0.0220 H 0 0 0 0 0 0 2.1582 1.6292 -0.6139 H 0 0 0 0 0 0 1.1766 4.1536 -0.5866 H 0 0 0 0 0 0 -2.5718 3.9675 0.6452 H 0 0 0 0 0 0 -1.2595 5.1248 0.5688 H 0 0 0 0 0 0 -4.0073 5.4863 -0.7800 H 0 0 0 0 0 0 -2.6994 6.6542 -0.8403 H 0 0 0 0 0 0 -2.6230 6.4417 -3.3475 H 0 0 0 0 0 0 -3.9362 5.2721 -3.2860 H 0 0 0 0 0 0 -7.5194 8.3884 -3.3272 H 0 0 0 0 0 0 -8.7706 10.2723 -2.3100 H 0 0 0 0 0 0 -8.3129 12.6091 -3.0276 H 0 0 0 0 0 0 -6.6032 13.0624 -4.7767 H 0 0 0 0 0 0 -5.3395 11.1853 -5.8006 H 0 0 0 0 0 0 -2.1297 4.6754 -1.3020 N 0 3 0 0 0 0 -2.5066 3.8565 -1.7582 H 0 0 0 0 0 0 -1.2947 4.9469 -1.8031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 M CHG 1 39 1 M END > ZINC04488586 > 29.6814 > 9.52224e-05 > 1 > ZINC04488586-3776 $$$$ ZINC04489565 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.9653 2.5813 0.6239 C 0 0 0 0 0 0 -4.4781 2.3069 0.5228 C 0 0 0 0 0 0 -4.0193 1.0195 0.1670 C 0 0 0 0 0 0 -2.6360 0.7511 0.1154 C 0 0 0 0 0 0 -1.7148 1.7718 0.4225 C 0 0 0 0 0 0 -2.1667 3.0567 0.7834 C 0 0 0 0 0 0 -3.5499 3.3247 0.8323 C 0 0 0 0 0 0 0.0456 1.4397 0.3436 S 0 0 0 0 0 0 0.2584 -0.0124 0.3867 O 0 0 0 0 0 0 0.7353 2.3428 1.2743 O 0 0 0 0 0 0 0.4685 1.9451 -1.2492 N 0 0 1 0 0 0 0.2799 3.2813 -1.6054 N 0 0 0 0 0 0 -0.5934 3.4778 -2.5320 C 0 0 0 0 0 0 -1.4078 2.4324 -3.2636 C 0 0 0 0 0 0 -2.9112 2.7232 -3.0795 C 0 0 0 0 0 0 -2.4295 5.1368 -2.7112 C 0 0 0 0 0 0 -0.9226 4.8870 -2.9198 C 0 0 0 0 0 0 -4.7321 4.4133 -3.1864 C 0 0 0 0 0 0 -5.6128 3.5631 -4.0812 C 0 0 0 0 0 0 -5.8000 3.9181 -5.4351 C 0 0 0 0 0 0 -6.6028 3.1165 -6.2691 C 0 0 0 0 0 0 -7.2224 1.9621 -5.7546 C 0 0 0 0 0 0 -7.0451 1.6098 -4.4034 C 0 0 0 0 0 0 -6.2440 2.4091 -3.5661 C 0 0 0 0 0 0 -6.2935 2.4722 1.6587 H 0 0 0 0 0 0 -6.2036 3.5942 0.2989 H 0 0 0 0 0 0 -6.5415 1.8840 0.0147 H 0 0 0 0 0 0 -4.7225 0.2243 -0.0414 H 0 0 0 0 0 0 -2.2749 -0.2362 -0.1385 H 0 0 0 0 0 0 -1.4428 3.8184 1.0396 H 0 0 0 0 0 0 -3.8933 4.3016 1.1443 H 0 0 0 0 0 0 1.4426 1.6751 -1.3977 H 0 0 0 0 0 0 -1.1518 2.4627 -4.3235 H 0 0 0 0 0 0 -1.1984 1.4105 -2.9467 H 0 0 0 0 0 0 -3.1963 2.5138 -2.0502 H 0 0 0 0 0 0 -3.4720 2.0238 -3.7008 H 0 0 0 0 0 0 -2.6506 5.1198 -1.6413 H 0 0 0 0 0 0 -2.6770 6.1408 -3.0604 H 0 0 0 0 0 0 -0.3391 5.5991 -2.3318 H 0 0 0 0 0 0 -0.6459 5.0542 -3.9618 H 0 0 0 0 0 0 -4.9953 4.2499 -2.1391 H 0 0 0 0 0 0 -4.9481 5.4624 -3.3981 H 0 0 0 0 0 0 -5.3454 4.8069 -5.8502 H 0 0 0 0 0 0 -6.7539 3.3875 -7.3055 H 0 0 0 0 0 0 -7.8433 1.3506 -6.3955 H 0 0 0 0 0 0 -7.5324 0.7269 -4.0120 H 0 0 0 0 0 0 -6.1251 2.1238 -2.5299 H 0 0 0 0 0 0 -3.2890 4.1328 -3.4056 N 0 3 2 0 0 0 -3.1398 4.2451 -4.3993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 48 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04489565 > 32.9594 > 0.000137958 > 1 > 11_R_8_12_32 > 48_S_18_15_16_49 > 11_R_8_12_32 > 48_S_18_15_16_49 > ZINC04489565-3777 $$$$ ZINC04494002 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.5964 8.1368 -6.6867 C 0 0 0 0 0 0 1.9923 7.6315 -5.3138 C 0 0 0 0 0 0 1.0711 7.6849 -4.2490 C 0 0 0 0 0 0 1.4405 7.2254 -2.9712 C 0 0 0 0 0 0 2.7357 6.7080 -2.7520 C 0 0 0 0 0 0 3.6610 6.6637 -3.8169 C 0 0 0 0 0 0 3.2884 7.1237 -5.0940 C 0 0 0 0 0 0 3.1139 6.1876 -1.3822 C 0 0 0 0 0 0 1.9154 4.5812 0.0941 C 0 0 0 0 0 0 0.5892 5.2640 0.1360 C 0 0 0 0 0 0 -0.6615 4.9040 -0.2804 C 0 0 0 0 0 0 -1.4990 6.0248 -0.0270 C 0 0 0 0 0 0 -0.7116 6.9880 0.5398 C 0 0 0 0 0 0 0.5725 6.5274 0.6495 O 0 0 0 0 0 0 -1.0536 8.3560 0.9811 C 0 0 0 0 0 0 -2.1157 8.8606 0.6292 O 0 0 0 0 0 0 -0.1439 8.9369 1.7800 N 0 0 0 0 0 0 -0.1457 10.2385 2.3511 C 0 0 0 0 0 0 0.7219 10.4691 3.4406 C 0 0 0 0 0 0 0.7901 11.7388 4.0455 C 0 0 0 0 0 0 -0.0053 12.7963 3.5629 C 0 0 0 0 0 0 -0.8640 12.5775 2.4679 C 0 0 0 0 0 0 -0.9337 11.3085 1.8621 C 0 0 0 0 0 0 0.0650 14.1630 4.2128 C 0 0 0 0 0 0 3.4992 3.7395 -1.6767 C 0 0 0 0 0 0 4.5642 3.3685 -0.6243 C 0 0 0 0 0 0 2.7294 2.5004 -2.1680 C 0 0 0 0 0 0 1.8297 9.1980 -6.7797 H 0 0 0 0 0 0 2.1299 7.5998 -7.4717 H 0 0 0 0 0 0 0.5275 8.0062 -6.8597 H 0 0 0 0 0 0 0.0799 8.0878 -4.4098 H 0 0 0 0 0 0 0.7174 7.2871 -2.1691 H 0 0 0 0 0 0 4.6642 6.2877 -3.6719 H 0 0 0 0 0 0 4.0024 7.0946 -5.9062 H 0 0 0 0 0 0 2.7102 6.8796 -0.6423 H 0 0 0 0 0 0 4.1964 6.2102 -1.2461 H 0 0 0 0 0 0 2.5554 4.9252 0.9086 H 0 0 0 0 0 0 1.7535 3.5166 0.2630 H 0 0 0 0 0 0 -0.9523 3.9610 -0.7240 H 0 0 0 0 0 0 -2.5570 6.1313 -0.2295 H 0 0 0 0 0 0 0.6169 8.3388 2.0522 H 0 0 0 0 0 0 1.3390 9.6750 3.8336 H 0 0 0 0 0 0 1.4536 11.8982 4.8836 H 0 0 0 0 0 0 -1.4751 13.3828 2.0855 H 0 0 0 0 0 0 -1.5982 11.1860 1.0198 H 0 0 0 0 0 0 0.3326 14.0824 5.2668 H 0 0 0 0 0 0 0.8131 14.7801 3.7145 H 0 0 0 0 0 0 -0.8968 14.6732 4.1505 H 0 0 0 0 0 0 4.0299 4.1181 -2.5524 H 0 0 0 0 0 0 4.1338 2.8972 0.2601 H 0 0 0 0 0 0 5.2801 2.6569 -1.0399 H 0 0 0 0 0 0 5.1399 4.2346 -0.2961 H 0 0 0 0 0 0 2.0072 2.7567 -2.9450 H 0 0 0 0 0 0 3.4139 1.7709 -2.6048 H 0 0 0 0 0 0 2.1938 1.9885 -1.3681 H 0 0 0 0 0 0 2.5694 4.8144 -1.2192 N 0 3 2 0 0 0 1.8050 4.8051 -1.8822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 56 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 49 1 0 0 0 25 56 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04494002 > 56_R_25_9_8_57 > 31.0537 > 6.69303e-05 > 1 > 56_R_25_9_8_57 > 56_R_25_9_8_57 > ZINC04494002-3778 $$$$ ZINC04498168 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -10.8042 -3.1258 -0.2262 C 0 0 0 0 0 0 -10.8862 -2.1039 -1.1905 C 0 0 0 0 0 0 -9.8057 -1.2198 -1.3759 C 0 0 0 0 0 0 -8.6346 -1.3515 -0.5977 C 0 0 0 0 0 0 -8.5593 -2.3800 0.3687 C 0 0 0 0 0 0 -9.6404 -3.2634 0.5532 C 0 0 0 0 0 0 -7.4728 -0.3915 -0.8056 C 0 0 0 0 0 0 -7.1801 0.4385 0.4590 C 0 0 0 0 0 0 -6.0110 1.4126 0.2373 C 0 0 0 0 0 0 -4.7376 0.6731 -0.2221 C 0 0 0 0 0 0 -5.0324 -0.1476 -1.4986 C 0 0 0 0 0 0 -6.2027 -1.1220 -1.2822 C 0 0 0 0 0 0 -2.2812 1.0503 -0.5066 C 0 0 0 0 0 0 -1.1939 2.1410 -0.6207 C 0 0 0 0 0 0 0.1489 1.5770 -0.5856 N 0 0 0 0 0 0 0.7006 1.0250 0.5012 C 0 0 0 0 0 0 0.0702 0.8863 1.5477 O 0 0 0 0 0 0 2.1002 0.5859 0.3592 C 0 0 0 0 0 0 2.9499 0.0077 1.2616 C 0 0 0 0 0 0 4.1819 -0.2047 0.5817 C 0 0 0 0 0 0 3.9959 0.2594 -0.6894 C 0 0 0 0 0 0 2.7316 0.7440 -0.8432 O 0 0 0 0 0 0 -11.6340 -3.8037 -0.0845 H 0 0 0 0 0 0 -11.7806 -1.9992 -1.7883 H 0 0 0 0 0 0 -9.8888 -0.4421 -2.1212 H 0 0 0 0 0 0 -7.6755 -2.5023 0.9768 H 0 0 0 0 0 0 -9.5794 -4.0487 1.2933 H 0 0 0 0 0 0 -7.7683 0.3033 -1.5942 H 0 0 0 0 0 0 -6.9520 -0.2208 1.2978 H 0 0 0 0 0 0 -8.0750 0.9933 0.7470 H 0 0 0 0 0 0 -5.8265 1.9560 1.1657 H 0 0 0 0 0 0 -6.3094 2.1571 -0.5031 H 0 0 0 0 0 0 -4.4459 -0.0120 0.5776 H 0 0 0 0 0 0 -5.2741 0.5152 -2.3313 H 0 0 0 0 0 0 -4.1608 -0.7262 -1.8063 H 0 0 0 0 0 0 -5.9128 -1.8833 -0.5565 H 0 0 0 0 0 0 -6.4156 -1.6565 -2.2099 H 0 0 0 0 0 0 -2.2099 0.3783 -1.3627 H 0 0 0 0 0 0 -2.1263 0.4393 0.3840 H 0 0 0 0 0 0 -1.2835 2.8643 0.1932 H 0 0 0 0 0 0 -1.3033 2.7002 -1.5511 H 0 0 0 0 0 0 0.7621 1.6660 -1.3868 H 0 0 0 0 0 0 2.7071 -0.2293 2.2879 H 0 0 0 0 0 0 5.0905 -0.6406 0.9736 H 0 0 0 0 0 0 4.6290 0.3171 -1.5644 H 0 0 0 0 0 0 -3.6353 1.6419 -0.4296 N 0 3 0 0 0 0 -3.6325 2.2648 0.3670 H 0 0 0 0 0 0 -3.8209 2.1852 -1.2605 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC04498168 > 23.6222 > 5.93035e-05 > 1 > ZINC04498168-3779 $$$$ ZINC04502783 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 4.5566 5.5654 0.0569 C 0 0 0 0 0 0 3.2056 6.2415 -0.0548 C 0 0 0 0 0 0 2.0880 5.6043 -0.1435 N 0 0 0 0 0 0 2.0649 4.2497 -0.1525 N 0 0 0 0 0 0 0.9415 3.5217 -0.2288 C 0 0 0 0 0 0 -0.1924 3.9963 -0.2422 O 0 0 0 0 0 0 1.1351 2.0321 -0.2330 C 0 0 0 0 0 0 0.2254 1.2135 0.4690 C 0 0 0 0 0 0 0.3562 -0.1873 0.4441 C 0 0 0 0 0 0 1.3879 -0.7882 -0.3075 C 0 0 0 0 0 0 2.3045 0.0255 -1.0088 C 0 0 0 0 0 0 2.1772 1.4287 -0.9737 C 0 0 0 0 0 0 1.4963 -2.2996 -0.3802 C 0 0 0 0 0 0 -0.6437 -2.7416 -1.5738 C 0 0 0 0 0 0 -1.2573 -3.2760 -2.8802 C 0 0 0 0 0 0 -0.7908 -4.6006 -3.0958 O 0 0 0 0 0 0 0.6178 -4.6728 -3.2613 C 0 0 0 0 0 0 1.2943 -4.1866 -1.9660 C 0 0 0 0 0 0 3.1536 7.7547 0.0055 C 0 0 0 0 0 0 3.1145 8.5176 -1.3656 C 0 0 0 0 0 0 4.3300 8.1140 -2.2362 C 0 0 0 0 0 0 1.8134 8.1682 -2.1262 C 0 0 0 0 0 0 3.1478 10.0506 -1.1599 C 0 0 0 0 0 0 3.1433 10.6543 0.1251 C 0 0 0 0 0 0 3.1720 12.0551 0.2695 C 0 0 0 0 0 0 3.2016 12.8839 -0.8651 C 0 0 0 0 0 0 3.1983 12.3071 -2.1464 C 0 0 0 0 0 0 3.1697 10.9068 -2.2894 C 0 0 0 0 0 0 5.2959 6.0731 -0.5612 H 0 0 0 0 0 0 4.9153 5.6120 1.0854 H 0 0 0 0 0 0 4.5584 4.5219 -0.2519 H 0 0 0 0 0 0 2.9570 3.7917 -0.0739 H 0 0 0 0 0 0 -0.5808 1.6714 1.0284 H 0 0 0 0 0 0 -0.3537 -0.7880 0.9960 H 0 0 0 0 0 0 3.1092 -0.4119 -1.5834 H 0 0 0 0 0 0 2.8696 2.0395 -1.5369 H 0 0 0 0 0 0 2.5566 -2.5599 -0.3762 H 0 0 0 0 0 0 1.0643 -2.7591 0.5113 H 0 0 0 0 0 0 -1.0234 -3.3193 -0.7288 H 0 0 0 0 0 0 -0.9740 -1.7125 -1.4259 H 0 0 0 0 0 0 -1.0022 -2.6389 -3.7291 H 0 0 0 0 0 0 -2.3457 -3.2893 -2.8088 H 0 0 0 0 0 0 0.9311 -4.0787 -4.1217 H 0 0 0 0 0 0 0.8982 -5.7062 -3.4695 H 0 0 0 0 0 0 2.3783 -4.2063 -2.0916 H 0 0 0 0 0 0 1.0582 -4.8746 -1.1513 H 0 0 0 0 0 0 2.2723 8.0376 0.5842 H 0 0 0 0 0 0 4.0115 8.0907 0.5889 H 0 0 0 0 0 0 4.3329 7.0502 -2.4701 H 0 0 0 0 0 0 4.3413 8.6261 -3.1974 H 0 0 0 0 0 0 5.2683 8.3529 -1.7344 H 0 0 0 0 0 0 0.9336 8.4379 -1.5406 H 0 0 0 0 0 0 1.7388 8.6920 -3.0787 H 0 0 0 0 0 0 1.7398 7.1058 -2.3556 H 0 0 0 0 0 0 3.1130 10.0736 1.0328 H 0 0 0 0 0 0 3.1680 12.4958 1.2561 H 0 0 0 0 0 0 3.2218 13.9584 -0.7531 H 0 0 0 0 0 0 3.2148 12.9396 -3.0223 H 0 0 0 0 0 0 3.1592 10.4990 -3.2887 H 0 0 0 0 0 0 0.8428 -2.8162 -1.6101 N 0 3 0 0 0 0 1.1460 -2.1978 -2.3508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 60 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 60 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 60 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04502783 > 54.3141 > 7.55209e-05 > 1 > ZINC04502783-3780 $$$$ ZINC04502984 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.4077 -0.3312 1.1204 C 0 0 0 0 0 0 2.4666 1.0154 0.4354 C 0 0 0 0 0 0 1.4527 1.6287 -0.0711 N 0 0 0 0 0 0 0.2175 1.0745 -0.0205 N 0 0 0 0 0 0 -0.8904 1.6699 -0.4858 C 0 0 0 0 0 0 -0.9233 2.8081 -0.9490 O 0 0 0 0 0 0 -2.1589 0.8764 -0.3477 C 0 0 0 0 0 0 -2.1853 -0.5160 -0.5911 C 0 0 0 0 0 0 -3.3981 -1.2294 -0.5103 C 0 0 0 0 0 0 -4.5977 -0.5558 -0.1918 C 0 0 0 0 0 0 -4.5714 0.8313 0.0651 C 0 0 0 0 0 0 -3.3603 1.5419 -0.0248 C 0 0 0 0 0 0 -5.9113 -1.3134 -0.1493 C 0 0 0 0 0 0 -6.9365 -0.2603 -2.1583 C 0 0 0 0 0 0 -7.3845 -0.5077 -3.6086 C 0 0 0 0 0 0 -8.4606 -1.6083 -3.6948 C 0 0 0 0 0 0 -7.9388 -2.8785 -3.0016 C 0 0 0 0 0 0 -7.4875 -2.5882 -1.5590 C 0 0 0 0 0 0 -8.9091 -1.8950 -5.1436 C 0 0 0 0 0 0 -9.4717 -0.6689 -5.8382 C 0 0 0 0 0 0 -10.7637 -0.2037 -5.5131 C 0 0 0 0 0 0 -11.2841 0.9406 -6.1480 C 0 0 0 0 0 0 -10.5164 1.6230 -7.1110 C 0 0 0 0 0 0 -9.2289 1.1591 -7.4416 C 0 0 0 0 0 0 -8.7071 0.0147 -6.8081 C 0 0 0 0 0 0 3.8055 1.6851 0.3398 C 0 0 0 0 0 0 3.0456 -1.0456 0.5994 H 0 0 0 0 0 0 2.7802 -0.2479 2.1418 H 0 0 0 0 0 0 1.4121 -0.7664 1.1768 H 0 0 0 0 0 0 0.1585 0.1685 0.4118 H 0 0 0 0 0 0 -1.2784 -1.0387 -0.8636 H 0 0 0 0 0 0 -3.3902 -2.2935 -0.7021 H 0 0 0 0 0 0 -5.4732 1.3712 0.3194 H 0 0 0 0 0 0 -3.3458 2.6104 0.1510 H 0 0 0 0 0 0 -5.7239 -2.2755 0.3313 H 0 0 0 0 0 0 -6.6346 -0.7909 0.4801 H 0 0 0 0 0 0 -7.7621 0.1600 -1.5807 H 0 0 0 0 0 0 -6.1472 0.4927 -2.1672 H 0 0 0 0 0 0 -6.5258 -0.7754 -4.2269 H 0 0 0 0 0 0 -7.7685 0.4274 -4.0215 H 0 0 0 0 0 0 -9.3398 -1.2626 -3.1470 H 0 0 0 0 0 0 -7.1121 -3.3032 -3.5742 H 0 0 0 0 0 0 -8.7203 -3.6410 -2.9921 H 0 0 0 0 0 0 -7.0913 -3.5054 -1.1193 H 0 0 0 0 0 0 -8.3472 -2.2964 -0.9520 H 0 0 0 0 0 0 -8.0784 -2.2902 -5.7306 H 0 0 0 0 0 0 -9.6770 -2.6705 -5.1541 H 0 0 0 0 0 0 -11.3658 -0.7225 -4.7813 H 0 0 0 0 0 0 -12.2758 1.2935 -5.9025 H 0 0 0 0 0 0 -10.9184 2.4981 -7.6020 H 0 0 0 0 0 0 -8.6448 1.6799 -8.1873 H 0 0 0 0 0 0 -7.7197 -0.3324 -7.0763 H 0 0 0 0 0 0 3.7402 2.6478 -0.1700 H 0 0 0 0 0 0 4.2199 1.8644 1.3319 H 0 0 0 0 0 0 4.5101 1.0647 -0.2141 H 0 0 0 0 0 0 -6.4572 -1.5161 -1.5162 N 0 3 0 0 0 0 -5.6756 -1.8349 -2.0719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04502984 > 43.5581 > 5.11001e-05 > 1 > ZINC04502984-3781 $$$$ ZINC04503332 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -10.8430 -5.1543 0.7332 C 0 0 0 0 0 0 -10.4672 -4.1776 1.6899 O 0 0 0 0 0 0 -9.1674 -3.9169 1.9082 C 0 0 0 0 0 0 -8.2540 -4.4886 1.3000 O 0 0 0 0 0 0 -8.9312 -2.8643 2.9635 C 0 0 0 0 0 0 -10.0521 -2.2910 3.6185 C 0 0 0 0 0 0 -9.8971 -1.3160 4.6185 C 0 0 0 0 0 0 -8.6123 -0.8964 4.9914 C 0 0 0 0 0 0 -7.4844 -1.4451 4.3591 C 0 0 0 0 0 0 -7.6212 -2.4184 3.3357 C 0 0 0 0 0 0 -6.4779 -2.9875 2.6939 N 0 0 0 0 0 0 -5.2087 -2.5587 2.6307 C 0 0 0 0 0 0 -4.7506 -1.5507 3.1716 O 0 0 0 0 0 0 -4.2292 -3.3821 1.8008 C 0 0 0 0 0 0 -1.7726 -3.4048 2.2787 C 0 0 0 0 0 0 -0.5217 -2.5071 2.4137 C 0 0 0 0 0 0 -0.2453 -1.7026 1.2144 N 0 0 0 0 0 0 -1.4185 -1.0023 0.6728 C 0 0 0 0 0 0 -2.6613 -1.9094 0.5339 C 0 0 0 0 0 0 1.0234 -1.3664 0.8484 C 0 0 0 0 0 0 1.3801 -1.0118 -0.4761 C 0 0 0 0 0 0 2.7167 -0.6709 -0.7795 C 0 0 0 0 0 0 3.6803 -0.6860 0.2457 C 0 0 0 0 0 0 3.2886 -1.0420 1.5477 C 0 0 0 0 0 0 -10.4828 -4.8855 -0.2606 H 0 0 0 0 0 0 -10.4410 -6.1333 0.9973 H 0 0 0 0 0 0 -11.9294 -5.2335 0.6909 H 0 0 0 0 0 0 -11.0611 -2.5906 3.3710 H 0 0 0 0 0 0 -10.7669 -0.8960 5.1054 H 0 0 0 0 0 0 -8.4937 -0.1547 5.7689 H 0 0 0 0 0 0 -6.5213 -1.0986 4.6982 H 0 0 0 0 0 0 -6.7198 -3.8002 2.1328 H 0 0 0 0 0 0 -4.6209 -3.5366 0.7934 H 0 0 0 0 0 0 -4.1259 -4.3645 2.2657 H 0 0 0 0 0 0 -1.5695 -4.2256 1.5876 H 0 0 0 0 0 0 -1.9986 -3.8595 3.2457 H 0 0 0 0 0 0 0.3342 -3.1447 2.6446 H 0 0 0 0 0 0 -0.6379 -1.8302 3.2625 H 0 0 0 0 0 0 -1.6473 -0.1707 1.3426 H 0 0 0 0 0 0 -1.2043 -0.5434 -0.2923 H 0 0 0 0 0 0 -2.5110 -2.6282 -0.2743 H 0 0 0 0 0 0 -3.5257 -1.3022 0.2560 H 0 0 0 0 0 0 0.6670 -1.0081 -1.2876 H 0 0 0 0 0 0 3.0050 -0.4023 -1.7877 H 0 0 0 0 0 0 4.7122 -0.4251 0.0347 H 0 0 0 0 0 0 3.9738 -1.0700 2.3895 H 0 0 0 0 0 0 -2.9448 -2.6381 1.7942 N 0 3 0 0 0 0 -3.1802 -1.9324 2.4980 H 0 0 0 0 0 0 1.9956 -1.3652 1.7930 N 0 3 0 0 0 0 1.7714 -1.5957 2.7628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 49 2 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC04503332 > 92.2691 > 0.000133424 > 1 > ZINC04503332-3782 $$$$ ZINC04507575 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0021 0.0923 0.7768 C 0 0 0 0 0 0 0.0038 1.4969 0.2001 C 0 0 0 0 0 0 -1.0722 2.0982 -0.1879 N 0 0 0 0 0 0 -2.2852 1.4983 -0.1074 N 0 0 0 0 0 0 -3.4367 2.0940 -0.4498 C 0 0 0 0 0 0 -3.5304 3.2661 -0.8089 O 0 0 0 0 0 0 -4.6701 1.2486 -0.3071 C 0 0 0 0 0 0 -4.6751 -0.1131 -0.6873 C 0 0 0 0 0 0 -5.8598 -0.8714 -0.5998 C 0 0 0 0 0 0 -7.0523 -0.2741 -0.1358 C 0 0 0 0 0 0 -7.0454 1.0803 0.2588 C 0 0 0 0 0 0 -5.8636 1.8378 0.1608 C 0 0 0 0 0 0 -8.3390 -1.0758 -0.0853 C 0 0 0 0 0 0 -9.6084 0.2012 -1.8050 C 0 0 0 0 0 0 -10.2568 0.1148 -3.1981 C 0 0 0 0 0 0 -11.2032 -0.9450 -3.1966 O 0 0 0 0 0 0 -10.6144 -2.2145 -2.9543 C 0 0 0 0 0 0 -9.9793 -2.2062 -1.5512 C 0 0 0 0 0 0 1.2974 2.2217 0.0734 C 0 0 0 0 0 0 2.5187 1.6138 0.4537 C 0 0 0 0 0 0 3.7433 2.3004 0.3327 C 0 0 0 0 0 0 3.7796 3.6208 -0.1748 C 0 0 0 0 0 0 2.5697 4.2295 -0.5541 C 0 0 0 0 0 0 1.3461 3.5439 -0.4331 C 0 0 0 0 0 0 4.9281 4.3650 -0.3274 O 0 0 0 0 0 0 6.1639 3.7807 0.0572 C 0 0 0 0 0 0 0.4186 0.0982 1.7845 H 0 0 0 0 0 0 -0.9799 -0.3695 0.8494 H 0 0 0 0 0 0 0.6161 -0.5691 0.1648 H 0 0 0 0 0 0 -2.2910 0.5576 0.2482 H 0 0 0 0 0 0 -3.7752 -0.5749 -1.0701 H 0 0 0 0 0 0 -5.8382 -1.9104 -0.8983 H 0 0 0 0 0 0 -7.9435 1.5588 0.6248 H 0 0 0 0 0 0 -5.8664 2.8833 0.4426 H 0 0 0 0 0 0 -8.0895 -2.0901 0.2326 H 0 0 0 0 0 0 -9.0131 -0.6735 0.6737 H 0 0 0 0 0 0 -10.3609 0.4912 -1.0691 H 0 0 0 0 0 0 -8.8570 0.9920 -1.8158 H 0 0 0 0 0 0 -9.5078 -0.0439 -3.9762 H 0 0 0 0 0 0 -10.7685 1.0484 -3.4355 H 0 0 0 0 0 0 -9.8763 -2.4452 -3.7245 H 0 0 0 0 0 0 -11.3876 -2.9816 -3.0149 H 0 0 0 0 0 0 -9.4945 -3.1662 -1.3652 H 0 0 0 0 0 0 -10.7620 -2.0963 -0.7976 H 0 0 0 0 0 0 2.5451 0.6093 0.8465 H 0 0 0 0 0 0 4.6443 1.7905 0.6374 H 0 0 0 0 0 0 2.5814 5.2376 -0.9427 H 0 0 0 0 0 0 0.4429 4.0545 -0.7364 H 0 0 0 0 0 0 6.3813 2.8862 -0.5280 H 0 0 0 0 0 0 6.9692 4.4935 -0.1201 H 0 0 0 0 0 0 6.1735 3.5305 1.1189 H 0 0 0 0 0 0 -8.9967 -1.0995 -1.4171 N 0 3 0 0 0 0 -8.2512 -1.2774 -2.0771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04507575 > 51.7673 > 5.04468e-05 > 1 > ZINC04507575-3783 $$$$ ZINC04515135 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.2459 10.9975 -0.2311 C 0 0 0 0 0 0 0.7323 10.6668 1.0505 O 0 0 0 0 0 0 0.5305 9.3385 1.3630 C 0 0 0 0 0 0 0.7737 8.2742 0.4626 C 0 0 0 0 0 0 0.5639 6.9316 0.8482 C 0 0 0 0 0 0 0.0928 6.6546 2.1532 C 0 0 0 0 0 0 -0.1598 7.7057 3.0675 C 0 0 0 0 0 0 0.0591 9.0398 2.6615 C 0 0 0 0 0 0 -0.1639 10.0481 3.5629 O 0 0 0 0 0 0 -1.3881 10.7341 3.3592 C 0 0 0 0 0 0 -0.6232 7.5126 4.3523 O 0 0 0 0 0 0 -0.7948 6.1895 4.8332 C 0 0 0 0 0 0 0.8433 5.8529 -0.1390 C 0 0 0 0 0 0 1.1836 6.0688 -1.3004 O 0 0 0 0 0 0 0.7104 4.3941 0.3235 C 0 0 0 0 0 0 1.1184 3.3889 -0.7785 C 0 0 0 0 0 0 -0.3329 1.4755 -0.0413 C 0 0 0 0 0 0 -0.4417 0.0652 -0.6444 C 0 0 0 0 0 0 1.0064 -0.3254 -0.9372 C 0 0 2 0 0 0 1.4493 -0.6832 -0.0051 H 0 0 0 0 0 0 1.6514 1.0152 -1.2839 C 0 0 0 0 0 0 1.1986 -1.4040 -1.9913 C 0 0 0 0 0 0 0.6855 -1.2433 -3.2991 C 0 0 0 0 0 0 0.8779 -2.2487 -4.2660 C 0 0 0 0 0 0 1.5827 -3.4206 -3.9346 C 0 0 0 0 0 0 2.0944 -3.5880 -2.6346 C 0 0 0 0 0 0 1.9033 -2.5842 -1.6659 C 0 0 0 0 0 0 1.3605 12.0791 -0.3028 H 0 0 0 0 0 0 2.2276 10.5514 -0.3955 H 0 0 0 0 0 0 0.5669 10.6857 -1.0258 H 0 0 0 0 0 0 1.1320 8.4756 -0.5363 H 0 0 0 0 0 0 -0.0794 5.6367 2.4587 H 0 0 0 0 0 0 -2.2344 10.0468 3.3986 H 0 0 0 0 0 0 -1.5235 11.4766 4.1454 H 0 0 0 0 0 0 -1.4064 11.2558 2.4019 H 0 0 0 0 0 0 -1.1292 6.2274 5.8701 H 0 0 0 0 0 0 -1.5540 5.6537 4.2624 H 0 0 0 0 0 0 0.1423 5.6319 4.8101 H 0 0 0 0 0 0 -0.3243 4.2327 0.6260 H 0 0 0 0 0 0 1.3374 4.2632 1.2058 H 0 0 0 0 0 0 2.1459 3.5973 -1.0860 H 0 0 0 0 0 0 0.4995 3.5290 -1.6681 H 0 0 0 0 0 0 -1.1065 2.1219 -0.4611 H 0 0 0 0 0 0 -0.4822 1.4499 1.0394 H 0 0 0 0 0 0 -0.9449 -0.6486 0.0103 H 0 0 0 0 0 0 -1.0218 0.1168 -1.5672 H 0 0 0 0 0 0 2.7396 0.9869 -1.2042 H 0 0 0 0 0 0 1.4020 1.3017 -2.3078 H 0 0 0 0 0 0 0.1370 -0.3569 -3.5815 H 0 0 0 0 0 0 0.4830 -2.1262 -5.2651 H 0 0 0 0 0 0 1.7285 -4.1933 -4.6768 H 0 0 0 0 0 0 2.6326 -4.4911 -2.3819 H 0 0 0 0 0 0 2.3037 -2.7387 -0.6740 H 0 0 0 0 0 0 1.0392 1.9728 -0.3358 N 0 3 1 0 0 0 1.5736 1.8813 0.5181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 54 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04515135 > 19_S_21_22_18_20 > 54_R_21_16_17_55 > 71.3664 > 8.45589e-05 > 1 > 19_S_21_22_18_20 > 54_R_21_16_17_55 > 19_S_21_22_18_20 > 54_R_21_16_17_55 > ZINC04515135-3784 $$$$ ZINC04535080 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.7435 -3.9886 -0.8239 C 0 0 0 0 0 0 -2.4884 -2.5876 -0.4999 N 0 0 0 0 0 0 -3.6825 -1.7439 -0.4759 C 0 0 0 0 0 0 -1.2478 -2.1095 -0.2215 C 0 0 0 0 0 0 -0.0598 -2.8443 -0.4423 C 0 0 0 0 0 0 1.2073 -2.2905 -0.1193 C 0 0 0 0 0 0 1.2490 -0.9718 0.4126 C 0 0 0 0 0 0 2.4597 -0.3234 0.7661 C 0 0 0 0 0 0 2.4425 0.9866 1.2913 C 0 0 0 0 0 0 1.2224 1.6648 1.4734 C 0 0 0 0 0 0 0.0128 1.0302 1.1319 C 0 0 0 0 0 0 0.0272 -0.2744 0.6078 C 0 0 0 0 0 0 2.4366 -2.9933 -0.3581 N 0 0 0 0 0 0 2.6486 -4.3226 -0.3933 C 0 0 0 0 0 0 1.7696 -5.1678 -0.2443 O 0 0 0 0 0 0 4.0757 -4.8224 -0.6369 C 0 0 0 0 0 0 5.0393 -6.9570 -1.4778 C 0 0 0 0 0 0 4.3320 -6.7675 0.8953 C 0 0 0 0 0 0 3.8339 -8.1885 1.0653 C 0 0 0 0 0 0 2.4472 -8.4416 1.1584 C 0 0 0 0 0 0 1.9794 -9.7624 1.2970 C 0 0 0 0 0 0 2.8925 -10.8323 1.3462 C 0 0 0 0 0 0 4.2752 -10.5832 1.2625 C 0 0 0 0 0 0 4.7475 -9.2641 1.1242 C 0 0 0 0 0 0 -2.1978 -4.6493 -0.1492 H 0 0 0 0 0 0 -3.8003 -4.2438 -0.7310 H 0 0 0 0 0 0 -2.4363 -4.2060 -1.8475 H 0 0 0 0 0 0 -3.4948 -0.7917 -0.9742 H 0 0 0 0 0 0 -4.5260 -2.2092 -0.9878 H 0 0 0 0 0 0 -3.9842 -1.5409 0.5524 H 0 0 0 0 0 0 -0.1274 -3.8306 -0.8749 H 0 0 0 0 0 0 3.4201 -0.7990 0.6590 H 0 0 0 0 0 0 3.3666 1.4841 1.5626 H 0 0 0 0 0 0 1.2149 2.6701 1.8775 H 0 0 0 0 0 0 -0.9104 1.5727 1.2845 H 0 0 0 0 0 0 3.2469 -2.4002 -0.4603 H 0 0 0 0 0 0 4.3537 -4.5232 -1.6491 H 0 0 0 0 0 0 4.7817 -4.3434 0.0441 H 0 0 0 0 0 0 6.0807 -6.6940 -1.2851 H 0 0 0 0 0 0 4.9542 -8.0441 -1.4383 H 0 0 0 0 0 0 4.7980 -6.6605 -2.4996 H 0 0 0 0 0 0 5.3832 -6.6908 1.1801 H 0 0 0 0 0 0 3.7760 -6.1407 1.5949 H 0 0 0 0 0 0 1.7269 -7.6352 1.1349 H 0 0 0 0 0 0 0.9192 -9.9624 1.3750 H 0 0 0 0 0 0 2.5329 -11.8465 1.4593 H 0 0 0 0 0 0 4.9717 -11.4098 1.3130 H 0 0 0 0 0 0 5.8149 -9.0984 1.0718 H 0 0 0 0 0 0 -1.1369 -0.8666 0.2892 N 0 3 0 0 0 0 -1.9906 -0.3334 0.4540 H 0 0 0 0 0 0 4.1293 -6.3050 -0.5021 N 0 3 1 0 0 0 3.1822 -6.5988 -0.7247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 49 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 51 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC04535080 > 51_S_16_18_17_52 > 54.6549 > 8.39924e-05 > 1 > 51_S_16_18_17_52 > 51_S_16_18_17_52 > ZINC04535080-3785 $$$$ ZINC04548716 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -9.7817 5.4464 1.1124 C 0 0 0 0 0 0 -8.8769 4.8914 2.0377 C 0 0 0 0 0 0 -7.5617 4.5819 1.6386 C 0 0 0 0 0 0 -7.1467 4.8203 0.3106 C 0 0 0 0 0 0 -8.0549 5.3846 -0.6103 C 0 0 0 0 0 0 -9.3702 5.6942 -0.2114 C 0 0 0 0 0 0 -5.7250 4.5090 -0.1220 C 0 0 0 0 0 0 -5.1477 3.4572 0.6430 O 0 0 0 0 0 0 -3.8542 3.0763 0.3651 C 0 0 0 0 0 0 -3.3211 2.0294 1.1399 C 0 0 0 0 0 0 -2.0072 1.5710 0.9300 C 0 0 0 0 0 0 -1.1931 2.1595 -0.0599 C 0 0 0 0 0 0 -1.7279 3.2052 -0.8501 C 0 0 0 0 0 0 -3.0433 3.6614 -0.6371 C 0 0 0 0 0 0 0.1172 1.6287 -0.2222 N 0 0 0 0 0 0 1.1808 2.1709 -0.8417 C 0 0 0 0 0 0 1.1904 3.2728 -1.3818 O 0 0 0 0 0 0 2.4664 1.3360 -0.8449 C 0 0 0 0 0 0 3.6509 2.0934 -1.4934 C 0 0 0 0 0 0 5.5049 0.8338 -0.4053 C 0 0 0 0 0 0 6.7786 0.0060 -0.6643 C 0 0 0 0 0 0 7.6648 0.7621 -1.4761 O 0 0 0 0 0 0 7.1222 1.0680 -2.7523 C 0 0 0 0 0 0 5.8644 1.9347 -2.5590 C 0 0 0 0 0 0 -10.7905 5.6840 1.4187 H 0 0 0 0 0 0 -9.1910 4.7038 3.0543 H 0 0 0 0 0 0 -6.8716 4.1595 2.3546 H 0 0 0 0 0 0 -7.7465 5.5811 -1.6268 H 0 0 0 0 0 0 -10.0639 6.1230 -0.9202 H 0 0 0 0 0 0 -5.1354 5.4205 -0.0133 H 0 0 0 0 0 0 -5.7331 4.2338 -1.1780 H 0 0 0 0 0 0 -3.9338 1.5744 1.9049 H 0 0 0 0 0 0 -1.6376 0.7656 1.5471 H 0 0 0 0 0 0 -1.1554 3.6751 -1.6351 H 0 0 0 0 0 0 -3.4071 4.4633 -1.2611 H 0 0 0 0 0 0 0.2649 0.7436 0.2354 H 0 0 0 0 0 0 2.6950 1.0702 0.1872 H 0 0 0 0 0 0 2.2636 0.4116 -1.3867 H 0 0 0 0 0 0 3.3367 2.4579 -2.4745 H 0 0 0 0 0 0 3.8937 2.9822 -0.9063 H 0 0 0 0 0 0 5.7592 1.7132 0.1903 H 0 0 0 0 0 0 4.8137 0.2383 0.1915 H 0 0 0 0 0 0 6.5431 -0.9456 -1.1441 H 0 0 0 0 0 0 7.2748 -0.2283 0.2785 H 0 0 0 0 0 0 6.8944 0.1516 -3.2996 H 0 0 0 0 0 0 7.8686 1.6095 -3.3350 H 0 0 0 0 0 0 5.4219 2.1544 -3.5325 H 0 0 0 0 0 0 6.1497 2.8940 -2.1216 H 0 0 0 0 0 0 4.8698 1.2599 -1.6825 N 0 3 0 0 0 0 4.5804 0.4245 -2.1739 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04548716 > 44.5437 > 7.26943e-05 > 1 > ZINC04548716-3786 $$$$ ZINC04552859 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.1320 14.3329 0.4452 C 0 0 0 0 0 0 -2.5572 12.9141 0.8496 C 0 0 0 0 0 0 -3.2385 12.1735 -0.3141 C 0 0 0 0 0 0 -3.6299 10.7382 0.0800 C 0 0 0 0 0 0 -1.7852 10.6542 1.7237 C 0 0 0 0 0 0 -1.3621 12.0860 1.3523 C 0 0 0 0 0 0 -2.7253 8.5381 0.8067 C 0 0 0 0 0 0 -1.4513 7.7263 0.5161 C 0 0 1 0 0 0 -0.7237 7.8588 1.3193 H 0 0 0 0 0 0 -1.7170 6.2277 0.3192 C 0 0 0 0 0 0 -0.4454 5.6020 0.2807 O 0 0 0 0 0 0 -0.3953 4.2334 0.1297 C 0 0 0 0 0 0 0.8823 3.6397 0.1282 C 0 0 0 0 0 0 1.0314 2.2475 -0.0188 C 0 0 0 0 0 0 -0.1021 1.4245 -0.1712 C 0 0 0 0 0 0 -1.3852 2.0104 -0.1681 C 0 0 0 0 0 0 -1.5342 3.4030 -0.0202 C 0 0 0 0 0 0 0.0645 -0.0808 -0.3218 C 0 0 1 0 0 0 1.0992 -0.2965 -0.5932 H 0 0 0 0 0 0 -0.3077 -0.8775 0.9519 C 0 0 0 0 0 0 -1.0970 -2.1189 0.4780 C 0 0 0 0 0 0 -1.4017 -1.8164 -0.9647 C 0 0 0 0 0 0 -0.7913 -0.7116 -1.3902 C 0 0 0 0 0 0 -0.9198 8.2501 -0.6878 O 0 0 0 0 0 0 -2.9877 14.9249 0.1171 H 0 0 0 0 0 0 -1.6761 14.8640 1.2822 H 0 0 0 0 0 0 -1.4078 14.3226 -0.3707 H 0 0 0 0 0 0 -3.2772 13.0095 1.6652 H 0 0 0 0 0 0 -2.5747 12.1509 -1.1806 H 0 0 0 0 0 0 -4.1283 12.7206 -0.6321 H 0 0 0 0 0 0 -4.0568 10.2372 -0.7908 H 0 0 0 0 0 0 -4.4076 10.7586 0.8460 H 0 0 0 0 0 0 -2.4588 10.6770 2.5825 H 0 0 0 0 0 0 -0.9023 10.0929 2.0324 H 0 0 0 0 0 0 -0.5818 12.0554 0.5892 H 0 0 0 0 0 0 -0.9136 12.5717 2.2212 H 0 0 0 0 0 0 -3.5055 8.2036 0.1201 H 0 0 0 0 0 0 -3.1007 8.3531 1.8148 H 0 0 0 0 0 0 -2.2830 6.0439 -0.5963 H 0 0 0 0 0 0 -2.2902 5.8378 1.1625 H 0 0 0 0 0 0 1.7618 4.2559 0.2437 H 0 0 0 0 0 0 2.0213 1.8140 -0.0125 H 0 0 0 0 0 0 -2.2613 1.3866 -0.2751 H 0 0 0 0 0 0 -2.5365 3.8007 -0.0250 H 0 0 0 0 0 0 0.5687 -1.1369 1.5470 H 0 0 0 0 0 0 -0.9583 -0.2785 1.5907 H 0 0 0 0 0 0 -0.4969 -3.0274 0.5420 H 0 0 0 0 0 0 -2.0124 -2.2648 1.0526 H 0 0 0 0 0 0 -2.0387 -2.4500 -1.5656 H 0 0 0 0 0 0 -0.8500 -0.3103 -2.3917 H 0 0 0 0 0 0 -0.2553 7.6344 -0.9919 H 0 0 0 0 0 0 -2.4536 9.9792 0.5794 N 0 3 0 0 0 0 -1.7771 9.9272 -0.1810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 52 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04552859 > 8_S_24_10_7_9 > 18_S_15_23_20_19 > 51.8016 > 8.36381e-05 > 1 > 8_S_24_10_7_9 > 18_S_15_23_20_19 > 8_S_24_10_7_9 > 18_S_15_23_20_19 > ZINC04552859-3787 $$$$ ZINC04555743 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.3227 -6.3052 -3.4279 C 0 0 0 0 0 0 -0.0307 -5.2206 -2.5562 O 0 0 0 0 0 0 0.6347 -5.4850 -1.3764 C 0 0 0 0 0 0 1.0362 -6.7888 -0.9883 C 0 0 0 0 0 0 1.7115 -7.0021 0.2273 C 0 0 0 0 0 0 1.9961 -5.9181 1.0739 C 0 0 0 0 0 0 1.6042 -4.6203 0.7024 C 0 0 0 0 0 0 0.9255 -4.3935 -0.5175 C 0 0 0 0 0 0 0.5134 -2.9724 -0.8925 C 0 0 0 0 0 0 -0.4942 -2.3833 0.1126 C 0 0 0 0 0 0 -0.8748 -0.9407 -0.2596 C 0 0 0 0 0 0 1.2966 -0.6029 -1.3757 C 0 0 0 0 0 0 1.7302 -2.0389 -1.0368 C 0 0 0 0 0 0 0.0477 1.3621 -0.4691 C 0 0 0 0 0 0 1.2585 2.1901 -0.1125 C 0 0 0 0 0 0 1.7562 3.3057 -0.7328 C 0 0 0 0 0 0 2.8970 3.6607 -0.0514 N 0 0 0 0 0 0 3.4977 4.4511 -0.2653 H 0 0 0 0 0 0 3.1639 2.8302 0.9732 N 0 0 0 0 0 0 2.1693 1.9656 0.9661 C 0 0 0 0 0 0 2.1307 0.8698 1.9317 C 0 0 0 0 0 0 0.9873 0.6679 2.7346 C 0 0 0 0 0 0 0.9069 -0.4526 3.5845 C 0 0 0 0 0 0 1.9703 -1.3741 3.6361 C 0 0 0 0 0 0 3.1202 -1.1675 2.8501 C 0 0 0 0 0 0 3.2009 -0.0459 2.0021 C 0 0 0 0 0 0 0.5877 -6.7986 -3.7713 H 0 0 0 0 0 0 -0.9739 -7.0383 -2.9497 H 0 0 0 0 0 0 -0.8437 -5.9296 -4.3085 H 0 0 0 0 0 0 0.8390 -7.6518 -1.6058 H 0 0 0 0 0 0 2.0114 -8.0015 0.5094 H 0 0 0 0 0 0 2.5152 -6.0853 2.0073 H 0 0 0 0 0 0 1.8333 -3.8022 1.3687 H 0 0 0 0 0 0 0.0165 -2.9928 -1.8625 H 0 0 0 0 0 0 -0.0813 -2.4024 1.1226 H 0 0 0 0 0 0 -1.3893 -3.0078 0.1410 H 0 0 0 0 0 0 -1.5498 -0.5466 0.5021 H 0 0 0 0 0 0 -1.4195 -0.9226 -1.2057 H 0 0 0 0 0 0 0.8378 -0.5695 -2.3656 H 0 0 0 0 0 0 2.1843 0.0301 -1.4213 H 0 0 0 0 0 0 2.3193 -2.0330 -0.1188 H 0 0 0 0 0 0 2.3930 -2.4195 -1.8164 H 0 0 0 0 0 0 -0.3091 1.5835 -1.4764 H 0 0 0 0 0 0 -0.7735 1.6187 0.2021 H 0 0 0 0 0 0 1.4105 3.8682 -1.5902 H 0 0 0 0 0 0 0.1764 1.3828 2.7152 H 0 0 0 0 0 0 0.0402 -0.5980 4.2153 H 0 0 0 0 0 0 1.9174 -2.2259 4.3010 H 0 0 0 0 0 0 3.9475 -1.8618 2.9099 H 0 0 0 0 0 0 4.0878 0.1153 1.4037 H 0 0 0 0 0 0 0.3409 -0.0924 -0.3557 N 0 3 0 0 0 0 0.8090 -0.1949 0.5381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 51 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 51 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04555743 > 41.0864 > 7.29632e-05 > 1 > ZINC04555743-3788 $$$$ ZINC04564889 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.1204 -6.7631 -0.9057 C 0 0 0 0 0 0 6.4907 -5.8955 0.3065 C 0 0 0 0 0 0 4.9492 -5.5294 2.2211 C 0 0 0 0 0 0 4.3377 -6.9385 2.2956 C 0 0 0 0 0 0 5.3120 -3.6528 0.6251 C 0 0 1 0 0 0 5.7014 -3.1773 1.5274 H 0 0 0 0 0 0 6.0776 -3.1675 -0.5780 C 0 0 0 0 0 0 5.6672 -3.4079 -1.9172 C 0 0 0 0 0 0 6.4218 -2.9483 -3.0124 C 0 0 0 0 0 0 7.6125 -2.2355 -2.7967 C 0 0 0 0 0 0 8.0422 -1.9840 -1.4834 C 0 0 0 0 0 0 7.2823 -2.4456 -0.3923 C 0 0 0 0 0 0 3.8641 -3.1712 0.4141 C 0 0 0 0 0 0 2.9961 -4.0381 0.3137 O 0 0 0 0 0 0 3.6427 -1.8467 0.3342 N 0 0 0 0 0 0 2.4054 -1.1685 0.1615 C 0 0 0 0 0 0 2.4479 0.1296 -0.3901 C 0 0 0 0 0 0 1.2616 0.8645 -0.5757 C 0 0 0 0 0 0 0.0203 0.3164 -0.2057 C 0 0 0 0 0 0 -0.0297 -0.9723 0.3842 C 0 0 0 0 0 0 1.1574 -1.7097 0.5563 C 0 0 0 0 0 0 -1.2214 -1.5272 0.7916 O 0 0 0 0 0 0 -2.2973 -0.6001 0.9015 C 0 0 0 0 0 0 -2.3292 0.3032 -0.3414 C 0 0 0 0 0 0 -1.1216 1.0538 -0.4139 O 0 0 0 0 0 0 6.9875 -7.3289 -1.2504 H 0 0 0 0 0 0 5.3399 -7.4859 -0.6639 H 0 0 0 0 0 0 5.7745 -6.1671 -1.7499 H 0 0 0 0 0 0 7.3332 -5.2493 0.0611 H 0 0 0 0 0 0 6.8886 -6.5553 1.0791 H 0 0 0 0 0 0 5.8224 -5.4552 2.8719 H 0 0 0 0 0 0 4.2133 -4.8358 2.6320 H 0 0 0 0 0 0 4.0447 -7.1741 3.3200 H 0 0 0 0 0 0 3.4395 -7.0171 1.6807 H 0 0 0 0 0 0 5.0328 -7.7160 1.9773 H 0 0 0 0 0 0 4.7529 -3.9458 -2.1308 H 0 0 0 0 0 0 6.0860 -3.1374 -4.0233 H 0 0 0 0 0 0 8.1928 -1.8789 -3.6371 H 0 0 0 0 0 0 8.9578 -1.4327 -1.3163 H 0 0 0 0 0 0 7.6478 -2.2311 0.6028 H 0 0 0 0 0 0 4.4615 -1.2566 0.2908 H 0 0 0 0 0 0 3.3849 0.5760 -0.6904 H 0 0 0 0 0 0 1.2976 1.8523 -1.0119 H 0 0 0 0 0 0 1.0791 -2.6855 1.0099 H 0 0 0 0 0 0 -3.2324 -1.1528 0.9934 H 0 0 0 0 0 0 -2.1831 -0.0057 1.8092 H 0 0 0 0 0 0 -2.4529 -0.2894 -1.2490 H 0 0 0 0 0 0 -3.1716 0.9932 -0.2888 H 0 0 0 0 0 0 5.3118 -5.1377 0.8276 N 0 3 0 0 0 0 4.5023 -5.3937 0.2696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 5 49 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04564889 > 5_S_49_13_7_6 > 35.199 > 9.29478e-05 > 1 > 5_S_49_13_7_6 > 5_S_49_13_7_6 > ZINC04564889-3789 $$$$ ZINC04564897 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -7.0177 4.5286 3.5418 C 0 0 0 0 0 0 -6.2504 3.4243 4.2840 C 0 0 0 0 0 0 -7.1815 2.2868 4.7292 C 0 0 0 0 0 0 -5.0857 2.8998 3.4544 C 0 0 0 0 0 0 -3.7630 3.0450 3.9205 C 0 0 0 0 0 0 -2.6804 2.5640 3.1595 C 0 0 0 0 0 0 -2.9080 1.9354 1.9117 C 0 0 0 0 0 0 -4.2334 1.7804 1.4540 C 0 0 0 0 0 0 -5.3136 2.2625 2.2168 C 0 0 0 0 0 0 -1.8718 1.4059 1.0967 N 0 0 0 0 0 0 -0.5688 1.7387 1.0714 C 0 0 0 0 0 0 -0.0454 2.6083 1.7684 O 0 0 0 0 0 0 0.3475 0.9934 0.0837 C 0 0 1 0 0 0 0.2863 -0.0725 0.3126 H 0 0 0 0 0 0 -0.2080 1.2471 -1.2930 C 0 0 0 0 0 0 -0.5356 2.5423 -1.7794 C 0 0 0 0 0 0 -1.0379 2.7345 -3.0798 C 0 0 0 0 0 0 -1.2223 1.6339 -3.9327 C 0 0 0 0 0 0 -0.9031 0.3436 -3.4790 C 0 0 0 0 0 0 -0.4022 0.1575 -2.1768 C 0 0 0 0 0 0 2.4653 0.6947 1.3431 C 0 0 0 0 0 0 2.5875 1.5859 -0.9443 C 0 0 0 0 0 0 -6.3544 5.3514 3.2728 H 0 0 0 0 0 0 -7.4760 4.1583 2.6247 H 0 0 0 0 0 0 -7.8132 4.9397 4.1641 H 0 0 0 0 0 0 -5.8392 3.8739 5.1892 H 0 0 0 0 0 0 -6.6337 1.5330 5.2956 H 0 0 0 0 0 0 -7.9799 2.6617 5.3704 H 0 0 0 0 0 0 -7.6490 1.7891 3.8795 H 0 0 0 0 0 0 -3.5710 3.5256 4.8691 H 0 0 0 0 0 0 -1.6868 2.6858 3.5628 H 0 0 0 0 0 0 -4.4420 1.2981 0.5100 H 0 0 0 0 0 0 -6.3222 2.1415 1.8484 H 0 0 0 0 0 0 -2.1844 0.7653 0.3811 H 0 0 0 0 0 0 -0.4140 3.4186 -1.1561 H 0 0 0 0 0 0 -1.2880 3.7285 -3.4259 H 0 0 0 0 0 0 -1.6111 1.7791 -4.9316 H 0 0 0 0 0 0 -1.0470 -0.5049 -4.1344 H 0 0 0 0 0 0 -0.1697 -0.8518 -1.8654 H 0 0 0 0 0 0 2.6515 -0.3357 1.0361 H 0 0 0 0 0 0 3.4260 1.1567 1.5758 H 0 0 0 0 0 0 1.8889 0.6728 2.2697 H 0 0 0 0 0 0 2.1889 2.3345 -1.6297 H 0 0 0 0 0 0 3.6004 1.9060 -0.6956 H 0 0 0 0 0 0 2.6580 0.6366 -1.4779 H 0 0 0 0 0 0 1.7566 1.4531 0.2814 N 0 3 0 0 0 0 1.6091 2.3834 0.6659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 46 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04564897 > 13_R_46_11_15_14 > 13.0729 > 8.58269e-05 > 1 > 13_R_46_11_15_14 > 13_R_46_11_15_14 > ZINC04564897-3790 $$$$ ZINC04564936 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.6656 -10.7934 -4.4449 C 0 0 0 0 0 0 6.2250 -9.4564 -4.6365 O 0 0 0 0 0 0 7.1681 -8.4530 -4.6228 C 0 0 0 0 0 0 8.5445 -8.6539 -4.3599 C 0 0 0 0 0 0 9.4332 -7.5628 -4.3623 C 0 0 0 0 0 0 8.9630 -6.2630 -4.6241 C 0 0 0 0 0 0 7.5910 -6.0406 -4.8896 C 0 0 0 0 0 0 6.7080 -7.1478 -4.8855 C 0 0 0 0 0 0 7.1035 -4.7201 -5.1456 N 0 0 0 0 0 0 6.2622 -4.3877 -6.1413 C 0 0 0 0 0 0 5.7773 -5.1328 -6.9843 O 0 0 0 0 0 0 5.9140 -2.9040 -6.1074 C 0 0 0 0 0 0 6.7158 -2.3958 -4.8983 C 0 0 2 0 0 0 7.5078 -1.7198 -5.2252 H 0 0 0 0 0 0 7.3985 -3.6509 -4.3933 C 0 0 0 0 0 0 7.9972 -3.6158 -3.3206 O 0 0 0 0 0 0 5.7575 -0.3368 -3.8744 C 0 0 0 0 0 0 5.2527 0.2670 -2.5507 C 0 0 0 0 0 0 3.9723 -0.4298 -2.0557 C 0 0 0 0 0 0 4.2148 -1.9517 -1.9792 C 0 0 0 0 0 0 4.7184 -2.5091 -3.3197 C 0 0 0 0 0 0 3.4830 0.1658 -0.7182 C 0 0 0 0 0 0 2.2030 -0.4802 -0.2220 C 0 0 0 0 0 0 2.2366 -1.3961 0.8516 C 0 0 0 0 0 0 1.0478 -2.0032 1.3002 C 0 0 0 0 0 0 -0.1784 -1.6960 0.6802 C 0 0 0 0 0 0 -0.2167 -0.7785 -0.3870 C 0 0 0 0 0 0 0.9712 -0.1706 -0.8371 C 0 0 0 0 0 0 5.8120 -11.4674 -4.5158 H 0 0 0 0 0 0 7.3840 -11.0908 -5.2101 H 0 0 0 0 0 0 7.1108 -10.9291 -3.4584 H 0 0 0 0 0 0 8.9437 -9.6354 -4.1532 H 0 0 0 0 0 0 10.4822 -7.7273 -4.1613 H 0 0 0 0 0 0 9.6721 -5.4474 -4.6176 H 0 0 0 0 0 0 5.6548 -7.0180 -5.0895 H 0 0 0 0 0 0 4.8357 -2.7718 -6.0416 H 0 0 0 0 0 0 6.2510 -2.4403 -7.0357 H 0 0 0 0 0 0 5.0470 -0.1318 -4.6777 H 0 0 0 0 0 0 6.6928 0.1537 -4.1506 H 0 0 0 0 0 0 5.0635 1.3340 -2.6859 H 0 0 0 0 0 0 6.0316 0.1963 -1.7889 H 0 0 0 0 0 0 3.1862 -0.2517 -2.7927 H 0 0 0 0 0 0 4.9260 -2.1794 -1.1829 H 0 0 0 0 0 0 3.2906 -2.4671 -1.7096 H 0 0 0 0 0 0 3.9311 -2.3910 -4.0655 H 0 0 0 0 0 0 4.8893 -3.5813 -3.2094 H 0 0 0 0 0 0 3.3012 1.2367 -0.8255 H 0 0 0 0 0 0 4.2532 0.0699 0.0490 H 0 0 0 0 0 0 3.1688 -1.6372 1.3419 H 0 0 0 0 0 0 1.0729 -2.7007 2.1257 H 0 0 0 0 0 0 -1.0914 -2.1577 1.0295 H 0 0 0 0 0 0 -1.1609 -0.5368 -0.8544 H 0 0 0 0 0 0 0.9265 0.5380 -1.6515 H 0 0 0 0 0 0 5.9625 -1.8042 -3.7505 N 0 3 0 0 0 0 6.6153 -1.9365 -2.9818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 54 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04564936 > 13_R_54_15_12_14 > 50.5892 > 0.000102306 > 1 > 13_R_54_15_12_14 > 13_R_54_15_12_14 > ZINC04564936-3791 $$$$ ZINC04577817 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.0448 1.5314 -4.6582 C 0 0 0 0 0 0 -0.8610 0.7842 -3.3276 C 0 0 0 0 0 0 -0.1391 1.6032 -2.2208 C 0 0 1 0 0 0 0.8333 1.9158 -2.6069 H 0 0 0 0 0 0 -0.9575 2.8756 -1.8844 C 0 0 0 0 0 0 -0.3371 3.6991 -0.7508 C 0 0 0 0 0 0 -0.1486 2.8187 0.4846 C 0 0 0 0 0 0 0.7014 1.5893 0.1385 C 0 0 0 0 0 0 0.8249 -0.4887 -1.1831 C 0 0 0 0 0 0 -0.2001 -1.6102 -1.0747 C 0 0 0 0 0 0 -1.3038 -1.3200 -0.6143 O 0 0 0 0 0 0 0.1698 -2.8259 -1.4971 N 0 0 0 0 0 0 -0.6469 -3.9711 -1.6753 C 0 0 0 0 0 0 -1.7507 -4.2727 -0.8429 C 0 0 0 0 0 0 -2.5037 -5.4418 -1.0647 C 0 0 0 0 0 0 -2.1550 -6.3197 -2.1083 C 0 0 0 0 0 0 -1.0510 -6.0292 -2.9317 C 0 0 0 0 0 0 -0.2979 -4.8576 -2.7221 C 0 0 0 0 0 0 0.7773 -4.6024 -3.5401 O 0 0 0 0 0 0 0.7175 -3.5399 -4.4117 C 0 0 0 0 0 0 1.9012 -2.8180 -4.6659 C 0 0 0 0 0 0 1.8901 -1.7142 -5.5410 C 0 0 0 0 0 0 0.6920 -1.3290 -6.1725 C 0 0 0 0 0 0 -0.4930 -2.0499 -5.9298 C 0 0 0 0 0 0 -0.4815 -3.1530 -5.0541 C 0 0 0 0 0 0 -1.4575 0.8649 -5.4168 H 0 0 0 0 0 0 -1.7363 2.3697 -4.5717 H 0 0 0 0 0 0 -0.0968 1.9106 -5.0417 H 0 0 0 0 0 0 -0.3070 -0.1224 -3.5673 H 0 0 0 0 0 0 -1.8372 0.4488 -2.9721 H 0 0 0 0 0 0 -1.0407 3.5196 -2.7606 H 0 0 0 0 0 0 -1.9799 2.6022 -1.6156 H 0 0 0 0 0 0 0.6207 4.1159 -1.0682 H 0 0 0 0 0 0 -0.9768 4.5510 -0.5116 H 0 0 0 0 0 0 -1.1199 2.5100 0.8762 H 0 0 0 0 0 0 0.3306 3.3930 1.2797 H 0 0 0 0 0 0 0.7875 0.9632 1.0288 H 0 0 0 0 0 0 1.7134 1.8995 -0.1288 H 0 0 0 0 0 0 1.3530 -0.5213 -2.1373 H 0 0 0 0 0 0 1.5764 -0.6601 -0.4107 H 0 0 0 0 0 0 1.0827 -2.9210 -1.9190 H 0 0 0 0 0 0 -2.0309 -3.6267 -0.0239 H 0 0 0 0 0 0 -3.3470 -5.6703 -0.4281 H 0 0 0 0 0 0 -2.7307 -7.2197 -2.2738 H 0 0 0 0 0 0 -0.7803 -6.7070 -3.7286 H 0 0 0 0 0 0 2.8277 -3.1269 -4.2031 H 0 0 0 0 0 0 2.8058 -1.1785 -5.7486 H 0 0 0 0 0 0 0.6851 -0.4950 -6.8607 H 0 0 0 0 0 0 -1.4099 -1.7682 -6.4284 H 0 0 0 0 0 0 -1.3957 -3.7057 -4.8883 H 0 0 0 0 0 0 0.1113 0.7998 -0.9775 N 0 3 2 0 0 0 -0.7981 0.4664 -0.6580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 51 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 51 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04577817 > 3_S_51_5_2_4 > 51_R_3_9_8_52 > 21.7183 > 0.000141277 > 1 > 3_S_51_5_2_4 > 51_R_3_9_8_52 > 3_S_51_5_2_4 > 51_R_3_9_8_52 > ZINC04577817-3792 $$$$ ZINC04586756 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -1.6617 4.0154 1.6521 C 0 0 0 0 0 0 -0.2817 4.0591 1.3779 C 0 0 0 0 0 0 0.3526 2.9582 0.7712 C 0 0 0 0 0 0 -0.3951 1.8073 0.4397 C 0 0 0 0 0 0 -1.7819 1.7710 0.7063 C 0 0 0 0 0 0 -2.4119 2.8735 1.3137 C 0 0 0 0 0 0 0.2821 0.5954 -0.1660 C 0 0 0 0 0 0 1.4664 -0.2390 1.8738 C 0 0 0 0 0 0 0.9089 -0.5943 3.2366 C 0 0 0 0 0 0 0.0908 0.3440 3.9225 C 0 0 0 0 0 0 -0.4859 0.0198 5.1710 C 0 0 0 0 0 0 -0.2260 -1.2524 5.7022 C 0 0 0 0 0 0 0.5711 -2.1627 5.0422 C 0 0 0 0 0 0 1.1619 -1.8677 3.8040 C 0 0 0 0 0 0 0.6544 -3.3046 5.7676 O 0 0 0 0 0 0 -0.0876 -3.0718 6.9397 C 0 0 0 0 0 0 -0.6685 -1.7943 6.8632 O 0 0 0 0 0 0 0.3027 -1.8383 0.3541 C 0 0 0 0 0 0 -1.1388 -2.1888 0.2446 C 0 0 0 0 0 0 -1.9540 -2.5749 -0.7809 C 0 0 0 0 0 0 -3.2583 -2.6840 -0.2233 C 0 0 0 0 0 0 -3.1531 -2.3643 1.1022 C 0 0 0 0 0 0 -1.8561 -2.0489 1.3967 O 0 0 0 0 0 0 -4.1897 -2.3097 2.1540 C 0 0 0 0 0 0 -5.3792 -2.3582 1.8563 O 0 0 0 0 0 0 -3.7423 -2.2187 3.4127 N 0 0 0 0 0 0 -4.5682 -2.1936 4.5767 C 0 0 0 0 0 0 -4.1566 -1.3005 5.7276 C 0 0 0 0 0 0 -4.0047 -2.7919 5.8480 C 0 0 0 0 0 0 -2.1486 4.8647 2.1124 H 0 0 0 0 0 0 0.2861 4.9448 1.6295 H 0 0 0 0 0 0 1.4125 3.0169 0.5647 H 0 0 0 0 0 0 -2.3814 0.9081 0.4476 H 0 0 0 0 0 0 -3.4747 2.8511 1.5152 H 0 0 0 0 0 0 -0.3362 0.2536 -0.9988 H 0 0 0 0 0 0 1.2585 0.8488 -0.5832 H 0 0 0 0 0 0 2.3593 -0.8232 1.6428 H 0 0 0 0 0 0 1.7830 0.8048 1.9032 H 0 0 0 0 0 0 -0.1041 1.3230 3.5035 H 0 0 0 0 0 0 -1.1065 0.7246 5.7070 H 0 0 0 0 0 0 1.7849 -2.6064 3.3203 H 0 0 0 0 0 0 0.5734 -3.1193 7.8069 H 0 0 0 0 0 0 -0.8658 -3.8289 7.0456 H 0 0 0 0 0 0 0.8105 -1.9389 -0.6066 H 0 0 0 0 0 0 0.7773 -2.5473 1.0338 H 0 0 0 0 0 0 -1.6648 -2.7553 -1.8078 H 0 0 0 0 0 0 -4.1776 -2.9666 -0.7198 H 0 0 0 0 0 0 -2.7452 -2.2206 3.5494 H 0 0 0 0 0 0 -5.6413 -2.3178 4.4272 H 0 0 0 0 0 0 -3.2495 -0.7100 5.6260 H 0 0 0 0 0 0 -4.9506 -0.8310 6.3060 H 0 0 0 0 0 0 -4.6974 -3.3141 6.5060 H 0 0 0 0 0 0 -2.9956 -3.1975 5.8233 H 0 0 0 0 0 0 0.3995 -0.4557 0.8703 N 0 3 2 0 0 0 -0.4516 -0.3558 1.4095 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 54 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 54 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 54 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04586756 > 54_R_18_8_7_55 > 34.1113 > 0.0001193 > 1 > 54_R_18_8_7_55 > 54_R_18_8_7_55 > ZINC04586756-3793 $$$$ ZINC04586815 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.2475 3.5594 -0.1288 C 0 0 0 0 0 0 -1.9892 2.0702 0.8621 C 0 0 2 0 0 0 -2.2984 2.9471 1.4346 H 0 0 0 0 0 0 -1.0419 1.1707 1.6834 C 0 0 0 0 0 0 -0.0938 0.5626 0.6367 C 0 0 0 0 0 0 -0.5749 1.1537 -0.7044 C 0 0 1 0 0 0 0.2567 1.2879 -1.3990 H 0 0 0 0 0 0 -1.6492 0.2531 -1.3625 C 0 0 0 0 0 0 -2.9271 0.1047 -0.5120 C 0 0 0 0 0 0 -3.6837 -0.9102 -0.5153 N 0 0 0 0 0 0 -3.2479 -1.8957 -1.4161 O 0 0 0 0 0 0 -3.2334 -3.1654 -0.7586 C 0 0 0 0 0 0 -3.1351 -4.3159 -1.7562 C 0 0 0 0 0 0 -3.0022 -4.0734 -3.1426 C 0 0 0 0 0 0 -2.9110 -5.1488 -4.0480 C 0 0 0 0 0 0 -2.9518 -6.4741 -3.5753 C 0 0 0 0 0 0 -3.0853 -6.7243 -2.1966 C 0 0 0 0 0 0 -3.1779 -5.6492 -1.2914 C 0 0 0 0 0 0 -2.1067 -3.2158 0.2757 C 0 0 0 0 0 0 -0.7636 -3.3568 -0.1385 C 0 0 0 0 0 0 0.2750 -3.3910 0.8124 C 0 0 0 0 0 0 -0.0227 -3.2731 2.1836 C 0 0 0 0 0 0 -1.3589 -3.1263 2.6034 C 0 0 0 0 0 0 -2.3979 -3.0997 1.6524 C 0 0 0 0 0 0 -3.2468 1.2923 0.3993 C 0 0 0 0 0 0 0.3035 3.7674 -1.0473 H 0 0 0 0 0 0 -0.7789 4.4710 0.1487 H 0 0 0 0 0 0 0.4797 3.3444 0.6557 H 0 0 0 0 0 0 -1.5760 0.4044 2.2496 H 0 0 0 0 0 0 -0.4739 1.7601 2.4055 H 0 0 0 0 0 0 -0.1172 -0.5286 0.6444 H 0 0 0 0 0 0 0.9360 0.8576 0.8455 H 0 0 0 0 0 0 -1.9331 0.6419 -2.3411 H 0 0 0 0 0 0 -1.2027 -0.7246 -1.5505 H 0 0 0 0 0 0 -4.1907 -3.3078 -0.2512 H 0 0 0 0 0 0 -2.9741 -3.0629 -3.5222 H 0 0 0 0 0 0 -2.8129 -4.9584 -5.1071 H 0 0 0 0 0 0 -2.8832 -7.2992 -4.2699 H 0 0 0 0 0 0 -3.1171 -7.7417 -1.8334 H 0 0 0 0 0 0 -3.2763 -5.8509 -0.2342 H 0 0 0 0 0 0 -0.5343 -3.4585 -1.1902 H 0 0 0 0 0 0 1.2984 -3.5226 0.4907 H 0 0 0 0 0 0 0.7723 -3.3130 2.9149 H 0 0 0 0 0 0 -1.5881 -3.0508 3.6570 H 0 0 0 0 0 0 -3.4218 -2.9936 1.9816 H 0 0 0 0 0 0 -3.7978 0.9326 1.2708 H 0 0 0 0 0 0 -3.9313 1.9554 -0.1313 H 0 0 0 0 0 0 -1.2016 2.4403 -0.3340 N 0 3 2 0 0 0 -1.8283 2.7306 -1.0733 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 48 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04586815 > 2_R_48_25_4_3 > 6_S_48_8_5_7 > 76.7832 > 9.85335e-05 > 1 > 2_R_48_25_4_3 > 6_S_48_8_5_7 > 48_R_6_2_1_49 > 2_R_48_25_4_3 > 6_S_48_8_5_7 > 48_R_6_2_1_49 > ZINC04586815-3794 $$$$ ZINC04586959 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.2995 -4.0377 -2.6287 C 0 0 0 0 0 0 0.7889 -2.9652 -2.7127 C 0 0 0 0 0 0 0.6862 -2.1259 -1.5772 O 0 0 0 0 0 0 1.6260 -1.1910 -1.3470 C 0 0 0 0 0 0 2.5750 -0.9698 -2.1029 O 0 0 0 0 0 0 1.4467 -0.4269 -0.0075 C 0 0 1 0 0 0 2.2755 0.8546 0.0148 C 0 0 0 0 0 0 3.6786 0.9809 0.0733 C 0 0 0 0 0 0 4.2377 2.2773 0.0846 C 0 0 0 0 0 0 3.4061 3.4211 0.0409 C 0 0 0 0 0 0 2.0018 3.2863 -0.0147 C 0 0 0 0 0 0 1.4653 1.9841 -0.0270 C 0 0 0 0 0 0 0.1249 1.5835 -0.0597 N 0 0 0 0 0 0 0.0426 0.2413 0.0285 C 0 0 0 0 0 0 -1.0214 -0.3553 0.2167 O 0 0 0 0 0 0 -1.0187 2.4967 -0.0712 C 0 0 0 0 0 0 -1.5891 2.7077 1.3446 C 0 0 0 0 0 0 -2.8700 3.5619 1.3442 C 0 0 0 0 0 0 -2.7904 4.3364 3.7049 C 0 0 0 0 0 0 -4.9498 4.0590 2.5690 C 0 0 0 0 0 0 1.7529 -1.2821 1.2625 C 0 0 0 0 0 0 1.1970 -2.7015 1.3125 C 0 0 0 0 0 0 -0.1130 -2.9478 1.7760 C 0 0 0 0 0 0 -0.6166 -4.2625 1.8147 C 0 0 0 0 0 0 0.1892 -5.3393 1.3988 C 0 0 0 0 0 0 1.5004 -5.1010 0.9457 C 0 0 0 0 0 0 2.0040 -3.7868 0.9054 C 0 0 0 0 0 0 -0.1865 -4.6361 -1.7239 H 0 0 0 0 0 0 -1.2925 -3.5886 -2.6109 H 0 0 0 0 0 0 -0.2494 -4.7109 -3.4844 H 0 0 0 0 0 0 0.6760 -2.3743 -3.6226 H 0 0 0 0 0 0 1.7734 -3.4349 -2.7429 H 0 0 0 0 0 0 4.3176 0.1089 0.0898 H 0 0 0 0 0 0 5.3118 2.3954 0.1180 H 0 0 0 0 0 0 3.8539 4.4048 0.0441 H 0 0 0 0 0 0 1.3764 4.1653 -0.0498 H 0 0 0 0 0 0 -0.7364 3.4472 -0.5237 H 0 0 0 0 0 0 -1.7831 2.0731 -0.7261 H 0 0 0 0 0 0 -1.8067 1.7338 1.7870 H 0 0 0 0 0 0 -0.8166 3.1644 1.9647 H 0 0 0 0 0 0 -2.6532 4.5780 1.0079 H 0 0 0 0 0 0 -3.5578 3.1372 0.6098 H 0 0 0 0 0 0 -2.6503 5.3801 3.4177 H 0 0 0 0 0 0 -3.3184 4.3207 4.6599 H 0 0 0 0 0 0 -1.8071 3.8994 3.8814 H 0 0 0 0 0 0 -5.5241 3.4414 1.8761 H 0 0 0 0 0 0 -5.4508 4.0078 3.5373 H 0 0 0 0 0 0 -4.9977 5.0920 2.2193 H 0 0 0 0 0 0 2.8329 -1.3556 1.3911 H 0 0 0 0 0 0 1.4001 -0.7549 2.1494 H 0 0 0 0 0 0 -0.7439 -2.1319 2.0950 H 0 0 0 0 0 0 -1.6226 -4.4464 2.1625 H 0 0 0 0 0 0 -0.1971 -6.3481 1.4288 H 0 0 0 0 0 0 2.1204 -5.9273 0.6287 H 0 0 0 0 0 0 3.0113 -3.6184 0.5517 H 0 0 0 0 0 0 -3.5465 3.5882 2.6690 N 0 3 0 0 0 0 -3.6001 2.6267 2.9819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 56 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 56 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04586959 > 6_S_4_14_7_21 > 82.0874 > 6.26785e-05 > 1 > 6_S_4_14_7_21 > 6_S_4_14_7_21 > ZINC04586959-3795 $$$$ ZINC04594768 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.1041 -3.5339 1.7612 C 0 0 0 0 0 0 -2.5847 -3.4251 1.4845 C 0 0 2 0 0 0 -2.1782 -2.7662 2.2551 H 0 0 0 0 0 0 -2.3942 -2.7362 0.1131 C 0 0 0 0 0 0 -1.0699 -2.0106 -0.0244 C 0 0 0 0 0 0 -1.0662 -0.6056 -0.1631 C 0 0 0 0 0 0 0.1355 0.1135 -0.3019 C 0 0 0 0 0 0 1.3580 -0.5979 -0.3019 C 0 0 0 0 0 0 1.3635 -1.9981 -0.1620 C 0 0 0 0 0 0 0.1543 -2.7117 -0.0206 C 0 0 0 0 0 0 0.1968 -4.2163 0.1522 C 0 0 0 0 0 0 -0.3766 -4.6708 1.5043 C 0 0 0 0 0 0 -2.3199 -5.6626 2.6431 C 0 0 0 0 0 0 -2.0410 -5.1414 4.0700 C 0 0 0 0 0 0 -2.5494 -6.1151 5.1116 C 0 0 0 0 0 0 -3.8730 -6.0133 5.5906 C 0 0 0 0 0 0 -4.3528 -6.9316 6.5440 C 0 0 0 0 0 0 -3.5129 -7.9544 7.0247 C 0 0 0 0 0 0 -2.1904 -8.0559 6.5520 C 0 0 0 0 0 0 -1.7086 -7.1386 5.5985 C 0 0 0 0 0 0 -3.9713 -8.8296 7.9267 N 0 0 0 0 0 0 0.0295 1.4801 -0.4282 O 0 0 0 0 0 0 1.2197 2.2321 -0.6194 C 0 0 0 0 0 0 -4.3329 -3.8558 2.7771 H 0 0 0 0 0 0 -4.5903 -2.5625 1.6538 H 0 0 0 0 0 0 -4.5988 -4.2153 1.0675 H 0 0 0 0 0 0 -3.1823 -1.9969 -0.0425 H 0 0 0 0 0 0 -2.5107 -3.4434 -0.7095 H 0 0 0 0 0 0 -1.9932 -0.0493 -0.1713 H 0 0 0 0 0 0 2.3055 -0.0908 -0.4080 H 0 0 0 0 0 0 2.3142 -2.5130 -0.1660 H 0 0 0 0 0 0 -0.3096 -4.6997 -0.6844 H 0 0 0 0 0 0 1.2373 -4.5405 0.0878 H 0 0 0 0 0 0 0.0234 -5.6696 1.6878 H 0 0 0 0 0 0 0.0116 -4.0411 2.3072 H 0 0 0 0 0 0 -3.3796 -5.8938 2.5301 H 0 0 0 0 0 0 -1.8288 -6.6298 2.5203 H 0 0 0 0 0 0 -0.9734 -4.9923 4.2358 H 0 0 0 0 0 0 -2.5125 -4.1738 4.2450 H 0 0 0 0 0 0 -4.5338 -5.2346 5.2388 H 0 0 0 0 0 0 -5.3686 -6.8441 6.9028 H 0 0 0 0 0 0 -1.5375 -8.8361 6.9171 H 0 0 0 0 0 0 -0.6896 -7.2337 5.2531 H 0 0 0 0 0 0 -3.3523 -9.4869 8.3806 H 0 0 0 0 0 0 -4.8676 -8.6991 8.3748 H 0 0 0 0 0 0 1.7423 1.9289 -1.5276 H 0 0 0 0 0 0 0.9660 3.2872 -0.7231 H 0 0 0 0 0 0 1.8926 2.1381 0.2340 H 0 0 0 0 0 0 -1.8679 -4.7449 1.5531 N 0 3 1 0 0 0 -2.1324 -5.2250 0.7040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 49 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04594768 > 2_R_49_4_1_3 > 49_R_2_12_13_50 > 45.8501 > 8.35934e-05 > 1 > 2_R_49_4_1_3 > 49_R_2_12_13_50 > 2_R_49_4_1_3 > 49_R_2_12_13_50 > ZINC04594768-3796 $$$$ ZINC04594791 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.3587 5.0871 -5.0414 C 0 0 0 0 0 0 -2.4229 3.6178 -4.6171 C 0 0 0 0 0 0 -3.4702 3.0049 -4.8236 O 0 0 0 0 0 0 -1.3496 3.0409 -4.0164 N 0 0 0 0 0 0 -0.1971 3.7855 -3.6743 C 0 0 0 0 0 0 -0.2817 4.7270 -2.6211 C 0 0 0 0 0 0 0.8591 5.4283 -2.1991 C 0 0 0 0 0 0 2.0917 5.1774 -2.8217 C 0 0 0 0 0 0 2.1755 4.2454 -3.8730 C 0 0 0 0 0 0 1.0340 3.5395 -4.3373 C 0 0 0 0 0 0 1.1340 2.6859 -5.4004 N 0 0 0 0 0 0 2.2778 2.8253 -6.3110 C 0 0 0 0 0 0 1.9774 2.0680 -7.5893 C 0 0 0 0 0 0 0.8096 1.2210 -7.2141 C 0 0 0 0 0 0 0.3381 1.6280 -5.9604 C 0 0 0 0 0 0 -0.7821 1.0263 -5.3339 C 0 0 0 0 0 0 -1.4147 -0.0279 -6.0323 C 0 0 0 0 0 0 -0.9470 -0.4504 -7.2978 C 0 0 0 0 0 0 0.1668 0.1743 -7.8978 C 0 0 0 0 0 0 -1.2225 1.5743 -3.9902 C 0 0 1 0 0 0 -2.2215 1.1628 -3.8350 H 0 0 0 0 0 0 -0.3788 0.9881 -2.8275 C 0 0 0 0 0 0 -0.9399 1.2869 -1.4264 C 0 0 0 0 0 0 -0.0724 0.6625 -0.3179 C 0 0 0 0 0 0 -1.8142 0.3824 1.4315 C 0 0 0 0 0 0 0.5227 0.7814 2.0686 C 0 0 0 0 0 0 -1.4360 5.2967 -5.5835 H 0 0 0 0 0 0 -3.1907 5.3217 -5.7057 H 0 0 0 0 0 0 -2.4232 5.7471 -4.1777 H 0 0 0 0 0 0 -1.2264 4.9140 -2.1313 H 0 0 0 0 0 0 0.7917 6.1577 -1.4040 H 0 0 0 0 0 0 2.9769 5.7112 -2.5059 H 0 0 0 0 0 0 3.1472 4.0977 -4.3186 H 0 0 0 0 0 0 2.5048 3.8688 -6.5360 H 0 0 0 0 0 0 3.1547 2.3863 -5.8326 H 0 0 0 0 0 0 1.6847 2.7451 -8.3924 H 0 0 0 0 0 0 2.8229 1.4671 -7.9251 H 0 0 0 0 0 0 -2.2813 -0.5104 -5.6051 H 0 0 0 0 0 0 -1.4534 -1.2518 -7.8172 H 0 0 0 0 0 0 0.5168 -0.1435 -8.8693 H 0 0 0 0 0 0 0.6598 1.3106 -2.9018 H 0 0 0 0 0 0 -0.3459 -0.0950 -2.9574 H 0 0 0 0 0 0 -1.9616 0.9091 -1.3801 H 0 0 0 0 0 0 -1.0012 2.3651 -1.2812 H 0 0 0 0 0 0 -0.0354 -0.4235 -0.4272 H 0 0 0 0 0 0 0.9516 1.0169 -0.4543 H 0 0 0 0 0 0 -1.7360 -0.7062 1.4128 H 0 0 0 0 0 0 -2.1136 0.6781 2.4385 H 0 0 0 0 0 0 -2.6253 0.6737 0.7637 H 0 0 0 0 0 0 1.4345 1.3321 1.8307 H 0 0 0 0 0 0 0.1959 1.1101 3.0567 H 0 0 0 0 0 0 0.7761 -0.2785 2.1331 H 0 0 0 0 0 0 -0.5295 1.0225 1.0509 N 0 3 0 0 0 0 -0.6881 2.0219 1.0474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 53 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 53 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04594791 > 20_R_4_16_22_21 > 65.1045 > 9.84418e-05 > 1 > 20_R_4_16_22_21 > 20_R_4_16_22_21 > ZINC04594791-3797 $$$$ ZINC04594826 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.1084 4.7651 -1.6203 C 0 0 0 0 0 0 2.9097 3.3352 -1.1035 C 0 0 0 0 0 0 1.6591 3.2048 -0.2152 C 0 0 0 0 0 0 2.2602 1.5077 1.4817 C 0 0 0 0 0 0 2.4093 0.0041 1.7875 C 0 0 0 0 0 0 3.3940 -0.2606 2.9331 C 0 0 0 0 0 0 0.0386 1.2991 0.2755 C 0 0 2 0 0 0 0.1343 0.2228 0.4167 H 0 0 0 0 0 0 -0.6524 1.4339 -1.1086 C 0 0 0 0 0 0 -1.5874 2.6305 -1.3511 C 0 0 0 0 0 0 -2.2683 2.9940 -2.5480 C 0 0 0 0 0 0 -3.2671 4.0044 -2.4975 C 0 0 0 0 0 0 -3.6242 4.6450 -1.2866 C 0 0 0 0 0 0 -2.9446 4.3126 -0.1024 C 0 0 0 0 0 0 -1.9421 3.3601 -0.2014 C 0 0 0 0 0 0 -1.3314 3.2263 1.1639 C 0 0 2 0 0 0 -0.4915 3.9175 1.1983 H 0 0 0 0 0 0 -0.8413 1.8126 1.4433 C 0 0 0 0 0 0 -2.4208 3.8405 2.0635 C 0 0 0 0 0 0 -3.1612 4.7095 1.1552 N 0 0 0 0 0 0 -2.0085 2.3390 -3.8403 C 0 0 0 0 0 0 -2.9158 2.0980 -4.9094 C 0 0 0 0 0 0 -2.1514 1.4898 -5.8637 C 0 0 0 0 0 0 -0.8739 1.3602 -5.4290 O 0 0 0 0 0 0 -0.7918 1.9104 -4.1460 N 0 0 0 0 0 0 3.2357 5.4751 -0.8019 H 0 0 0 0 0 0 3.9961 4.8319 -2.2511 H 0 0 0 0 0 0 2.2590 5.0961 -2.2202 H 0 0 0 0 0 0 3.8084 3.0366 -0.5629 H 0 0 0 0 0 0 2.8280 2.6665 -1.9624 H 0 0 0 0 0 0 0.8157 3.5597 -0.8037 H 0 0 0 0 0 0 1.7310 3.8834 0.6367 H 0 0 0 0 0 0 3.2631 1.9153 1.3470 H 0 0 0 0 0 0 1.8523 2.0343 2.3454 H 0 0 0 0 0 0 1.4503 -0.4333 2.0672 H 0 0 0 0 0 0 2.7541 -0.5310 0.9011 H 0 0 0 0 0 0 3.0729 0.2207 3.8581 H 0 0 0 0 0 0 3.4778 -1.3296 3.1354 H 0 0 0 0 0 0 4.3950 0.1037 2.6972 H 0 0 0 0 0 0 0.1040 1.3802 -1.8897 H 0 0 0 0 0 0 -1.2794 0.5538 -1.2631 H 0 0 0 0 0 0 -3.7918 4.2794 -3.4010 H 0 0 0 0 0 0 -4.4166 5.3797 -1.2764 H 0 0 0 0 0 0 -1.7168 1.1647 1.5175 H 0 0 0 0 0 0 -0.3515 1.7499 2.4139 H 0 0 0 0 0 0 -3.1019 3.0756 2.4411 H 0 0 0 0 0 0 -2.0071 4.3837 2.9148 H 0 0 0 0 0 0 -4.0760 5.0598 1.4140 H 0 0 0 0 0 0 -3.9669 2.3338 -4.9707 H 0 0 0 0 0 0 -2.3571 1.1082 -6.8539 H 0 0 0 0 0 0 1.4579 1.8032 0.2574 N 0 3 0 0 0 0 1.8869 1.2532 -0.4747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 7 51 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04594826 > 7_S_51_9_18_8 > 16_S_19_15_18_17 > 73.6864 > 4.25775e-05 > 1 > 7_S_51_9_18_8 > 16_S_19_15_18_17 > 7_S_51_9_18_8 > 16_S_19_15_18_17 > ZINC04594826-3798 $$$$ ZINC04594828 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.2223 4.3452 -2.4108 C 0 0 0 0 0 0 3.8075 3.8383 -2.1069 C 0 0 0 0 0 0 3.2923 4.3358 -0.7366 C 0 0 0 0 0 0 0.8560 4.5350 -1.1617 C 0 0 0 0 0 0 0.2243 5.6648 -0.3324 C 0 0 1 0 0 0 0.9651 6.4471 -0.1553 H 0 0 0 0 0 0 -1.0242 6.2819 -0.9904 C 0 0 0 0 0 0 -1.5082 7.3282 -0.1602 O 0 0 0 0 0 0 -1.6247 6.9909 1.1686 C 0 0 0 0 0 0 -2.4240 7.7890 2.0084 C 0 0 0 0 0 0 -2.5760 7.4549 3.3678 C 0 0 0 0 0 0 -1.9270 6.3204 3.8919 C 0 0 0 0 0 0 -1.1150 5.5250 3.0604 C 0 0 0 0 0 0 -0.9477 5.8624 1.7029 C 0 0 0 0 0 0 -0.1324 5.0805 0.9156 O 0 0 0 0 0 0 1.7545 2.3564 -0.2630 C 0 0 1 0 0 0 1.6639 1.9508 -1.2729 H 0 0 0 0 0 0 2.9426 1.6301 0.4216 C 0 0 0 0 0 0 2.7810 0.1009 0.3944 C 0 0 0 0 0 0 1.3772 -0.3659 0.7309 C 0 0 0 0 0 0 1.1319 -1.7276 1.0001 C 0 0 0 0 0 0 -0.1800 -2.1315 1.2937 C 0 0 0 0 0 0 -1.1986 -1.1649 1.3075 C 0 0 0 0 0 0 -0.9710 0.1394 1.0492 N 0 0 0 0 0 0 0.2850 0.5241 0.7680 C 0 0 0 0 0 0 0.4611 2.0075 0.5157 C 0 0 0 0 0 0 5.5646 3.9846 -3.3821 H 0 0 0 0 0 0 5.2623 5.4351 -2.4368 H 0 0 0 0 0 0 5.9413 4.0020 -1.6655 H 0 0 0 0 0 0 3.8189 2.7493 -2.1519 H 0 0 0 0 0 0 3.1495 4.1624 -2.9133 H 0 0 0 0 0 0 3.2841 5.4274 -0.7340 H 0 0 0 0 0 0 3.9987 4.0686 0.0505 H 0 0 0 0 0 0 1.2398 4.9512 -2.0932 H 0 0 0 0 0 0 0.0773 3.8400 -1.4745 H 0 0 0 0 0 0 -0.7812 6.6956 -1.9695 H 0 0 0 0 0 0 -1.8060 5.5348 -1.1375 H 0 0 0 0 0 0 -2.9327 8.6540 1.6071 H 0 0 0 0 0 0 -3.1981 8.0660 4.0072 H 0 0 0 0 0 0 -2.0536 6.0622 4.9342 H 0 0 0 0 0 0 -0.6210 4.6583 3.4744 H 0 0 0 0 0 0 3.0150 1.9576 1.4604 H 0 0 0 0 0 0 3.9051 1.8522 -0.0369 H 0 0 0 0 0 0 3.4927 -0.3631 1.0798 H 0 0 0 0 0 0 3.0219 -0.2771 -0.6007 H 0 0 0 0 0 0 1.9331 -2.4525 0.9808 H 0 0 0 0 0 0 -0.4074 -3.1662 1.5060 H 0 0 0 0 0 0 -2.2183 -1.4429 1.5300 H 0 0 0 0 0 0 -0.4332 2.3566 0.0003 H 0 0 0 0 0 0 0.4614 2.4931 1.4923 H 0 0 0 0 0 0 1.9278 3.8457 -0.3786 N 0 3 1 0 0 0 1.7727 4.1724 0.5694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04594828 > 5_S_15_7_4_6 > 16_S_51_26_18_17 > 51_S_16_4_3_52 > 22.5782 > 8.46433e-05 > 1 > 5_S_15_7_4_6 > 16_S_51_26_18_17 > 51_S_16_4_3_52 > 5_S_15_7_4_6 > 16_S_51_26_18_17 > 51_S_16_4_3_52 > ZINC04594828-3799 $$$$ ZINC04594844 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.0400 -1.0900 -1.4455 C 0 0 0 0 0 0 0.6454 -0.7049 -1.1360 C 0 0 0 0 0 0 -0.4404 -0.0468 -0.2604 C 0 0 2 0 0 0 -1.4022 -0.3363 -0.6890 H 0 0 0 0 0 0 -0.3114 1.4782 -0.3949 C 0 0 0 0 0 0 1.1110 1.9617 -0.0401 C 0 0 1 0 0 0 1.2794 1.8030 1.0257 H 0 0 0 0 0 0 2.2132 1.1847 -0.8028 C 0 0 1 0 0 0 2.1508 1.4703 -1.8553 H 0 0 0 0 0 0 3.5990 1.6194 -0.2745 C 0 0 0 0 0 0 3.7810 3.1255 -0.2144 C 0 0 0 0 0 0 5.0888 3.6522 -0.1535 C 0 0 0 0 0 0 5.2929 5.0431 -0.0972 C 0 0 0 0 0 0 4.1915 5.9175 -0.1024 C 0 0 0 0 0 0 2.8833 5.4004 -0.1594 C 0 0 0 0 0 0 2.6693 4.0040 -0.2084 C 0 0 0 0 0 0 1.2417 3.4777 -0.2703 C 0 0 0 0 0 0 1.8183 6.2523 -0.1724 O 0 0 0 0 0 0 -0.4838 -0.4933 1.2247 C 0 0 0 0 0 0 -0.1608 -2.2621 1.4800 S 0 0 0 0 0 0 1.4116 -2.3729 2.2704 C 0 0 0 0 0 0 1.6389 -3.3272 3.2693 C 0 0 0 0 0 0 2.9045 -3.3705 3.8756 C 0 0 0 0 0 0 3.8794 -2.4545 3.4452 C 0 0 0 0 0 0 3.5514 -1.5417 2.4309 C 0 0 0 0 0 0 2.3421 -1.4961 1.8228 N 0 0 0 0 0 0 3.0970 -0.8063 -2.4976 H 0 0 0 0 0 0 4.0277 -0.9717 -1.0005 H 0 0 0 0 0 0 2.8129 -2.1563 -1.3961 H 0 0 0 0 0 0 0.5452 -1.7907 -1.1154 H 0 0 0 0 0 0 0.4903 -0.4228 -2.1793 H 0 0 0 0 0 0 -0.5525 1.7699 -1.4190 H 0 0 0 0 0 0 -1.0492 1.9772 0.2366 H 0 0 0 0 0 0 3.7628 1.2303 0.7313 H 0 0 0 0 0 0 4.3958 1.2249 -0.9052 H 0 0 0 0 0 0 5.9484 2.9967 -0.1489 H 0 0 0 0 0 0 6.2962 5.4426 -0.0515 H 0 0 0 0 0 0 4.3641 6.9834 -0.0628 H 0 0 0 0 0 0 0.6322 4.0121 0.4607 H 0 0 0 0 0 0 0.8478 3.7499 -1.2506 H 0 0 0 0 0 0 2.0596 7.1660 -0.1270 H 0 0 0 0 0 0 0.2131 0.0663 1.8463 H 0 0 0 0 0 0 -1.4694 -0.2726 1.6372 H 0 0 0 0 0 0 0.8561 -4.0075 3.5749 H 0 0 0 0 0 0 3.1211 -4.0866 4.6556 H 0 0 0 0 0 0 4.8638 -2.4522 3.8934 H 0 0 0 0 0 0 4.2865 -0.8313 2.0827 H 0 0 0 0 0 0 2.0120 -0.2971 -0.7239 N 0 3 2 0 0 0 2.0896 -0.5755 0.2574 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 19 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 48 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04594844 > 3_S_19_2_5_4 > 6_R_8_17_5_7 > 8_R_48_6_10_9 > 48_R_8_2_1_49 > -11.9685 > 7.61369e-05 > 1 > 3_S_19_2_5_4 > 6_R_8_17_5_7 > 8_R_48_6_10_9 > 48_R_8_2_1_49 > 3_S_19_2_5_4 > 6_R_8_17_5_7 > 8_R_48_6_10_9 > 48_R_8_2_1_49 > ZINC04594844-3800 $$$$ ZINC04594854 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.9776 2.0941 -1.6042 C 0 0 0 0 0 0 0.9036 2.4838 -0.5815 C 0 0 0 0 0 0 0.2062 1.2536 0.0298 C 0 0 0 0 0 0 -1.9977 0.6311 0.9865 C 0 0 0 0 0 0 -2.9679 0.8299 -0.1928 C 0 0 0 0 0 0 -4.1263 -0.1745 -0.1689 C 0 0 0 0 0 0 -0.4012 2.0280 2.3315 C 0 0 2 0 0 0 0.4767 2.6555 2.1735 H 0 0 0 0 0 0 0.0929 0.8350 3.2000 C 0 0 0 0 0 0 0.2868 1.0756 4.7027 C 0 0 0 0 0 0 0.7545 0.1654 5.6933 C 0 0 0 0 0 0 0.6974 0.5548 7.0606 C 0 0 0 0 0 0 0.1532 1.7968 7.4685 C 0 0 0 0 0 0 -0.3087 2.7019 6.4984 C 0 0 0 0 0 0 -0.1852 2.3134 5.1744 C 0 0 0 0 0 0 -0.6912 3.4473 4.3294 C 0 0 1 0 0 0 0.1874 4.0300 4.0450 H 0 0 0 0 0 0 -1.3962 2.9445 3.0742 C 0 0 0 0 0 0 -1.4854 4.2853 5.3521 C 0 0 0 0 0 0 -0.9359 3.8732 6.6389 N 0 0 0 0 0 0 1.2628 -1.1692 5.3577 C 0 0 0 0 0 0 1.9725 -2.0838 6.0844 C 0 0 0 0 0 0 2.1457 -3.1733 5.1879 C 0 0 0 0 0 0 1.5868 -2.9384 4.0129 N 0 0 0 0 0 0 1.0160 -1.6679 4.1170 O 0 0 0 0 0 0 2.7621 1.4862 -1.1508 H 0 0 0 0 0 0 1.5561 1.5278 -2.4361 H 0 0 0 0 0 0 2.4559 2.9803 -2.0244 H 0 0 0 0 0 0 0.1704 3.1240 -1.0750 H 0 0 0 0 0 0 1.3761 3.0932 0.1893 H 0 0 0 0 0 0 -0.2003 0.6648 -0.7939 H 0 0 0 0 0 0 0.9325 0.6010 0.5164 H 0 0 0 0 0 0 -1.5929 -0.3835 0.9827 H 0 0 0 0 0 0 -2.5759 0.7163 1.9072 H 0 0 0 0 0 0 -3.3825 1.8391 -0.1705 H 0 0 0 0 0 0 -2.4492 0.7319 -1.1473 H 0 0 0 0 0 0 -4.8006 -0.0122 -1.0114 H 0 0 0 0 0 0 -3.7676 -1.2028 -0.2338 H 0 0 0 0 0 0 -4.7187 -0.0851 0.7429 H 0 0 0 0 0 0 -0.6124 0.0070 3.1391 H 0 0 0 0 0 0 1.0380 0.4645 2.8018 H 0 0 0 0 0 0 1.0401 -0.1266 7.8252 H 0 0 0 0 0 0 0.0856 2.0388 8.5195 H 0 0 0 0 0 0 -1.6992 3.7928 2.4592 H 0 0 0 0 0 0 -2.3018 2.4083 3.3601 H 0 0 0 0 0 0 -1.3827 5.3585 5.1831 H 0 0 0 0 0 0 -2.5471 4.0335 5.3341 H 0 0 0 0 0 0 -1.4118 4.0941 7.5052 H 0 0 0 0 0 0 2.3231 -1.9955 7.1006 H 0 0 0 0 0 0 2.6546 -4.1127 5.3504 H 0 0 0 0 0 0 -0.8877 1.6263 0.9731 N 0 3 0 0 0 0 -1.2974 2.4636 0.5836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 7 51 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04594854 > 7_S_51_9_18_8 > 16_R_19_15_18_17 > 66.3383 > 8.66116e-05 > 1 > 7_S_51_9_18_8 > 16_R_19_15_18_17 > 7_S_51_9_18_8 > 16_R_19_15_18_17 > ZINC04594854-3801 $$$$ ZINC04594856 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.1807 -1.0553 3.3682 C 0 0 0 0 0 0 0.4738 -0.3742 2.1902 C 0 0 0 0 0 0 -0.0473 1.0290 2.5528 C 0 0 0 0 0 0 -0.4969 3.1768 1.3836 C 0 0 0 0 0 0 0.8958 3.5655 0.8526 C 0 0 0 0 0 0 1.0965 5.0849 0.8032 C 0 0 0 0 0 0 -2.1249 1.2801 1.1960 C 0 0 2 0 0 0 -2.1841 0.2237 1.4635 H 0 0 0 0 0 0 -2.5263 1.3216 -0.3039 C 0 0 0 0 0 0 -4.0178 1.2060 -0.6275 C 0 0 0 0 0 0 -4.6270 1.1531 -1.9053 C 0 0 0 0 0 0 -6.0426 1.2076 -2.0013 C 0 0 0 0 0 0 -6.8627 1.3637 -0.8561 C 0 0 0 0 0 0 -6.2691 1.4172 0.4182 C 0 0 0 0 0 0 -4.8901 1.2958 0.4695 C 0 0 0 0 0 0 -4.4897 1.3185 1.9154 C 0 0 1 0 0 0 -4.4145 0.2743 2.2257 H 0 0 0 0 0 0 -3.1412 2.0026 2.1147 C 0 0 0 0 0 0 -5.7481 1.9062 2.5867 C 0 0 0 0 0 0 -6.8095 1.6481 1.6185 N 0 0 0 0 0 0 -3.8107 1.0652 -3.1231 C 0 0 0 0 0 0 -3.0917 2.1776 -3.5973 C 0 0 0 0 0 0 -2.3132 2.0391 -4.7593 C 0 0 0 0 0 0 -2.1963 0.8782 -5.4272 N 0 0 0 0 0 0 -2.8945 -0.1841 -4.9854 C 0 0 0 0 0 0 -3.7053 -0.1398 -3.8385 C 0 0 0 0 0 0 1.5435 -2.0448 3.0853 H 0 0 0 0 0 0 2.0425 -0.4795 3.7089 H 0 0 0 0 0 0 0.5097 -1.1868 4.2184 H 0 0 0 0 0 0 -0.3392 -1.0215 1.8593 H 0 0 0 0 0 0 1.1742 -0.3093 1.3557 H 0 0 0 0 0 0 -0.7303 0.9770 3.4025 H 0 0 0 0 0 0 0.8021 1.6190 2.9000 H 0 0 0 0 0 0 -1.2370 3.6564 0.7414 H 0 0 0 0 0 0 -0.6583 3.5860 2.3832 H 0 0 0 0 0 0 1.6858 3.1360 1.4697 H 0 0 0 0 0 0 1.0389 3.1638 -0.1520 H 0 0 0 0 0 0 0.3667 5.5672 0.1512 H 0 0 0 0 0 0 1.0082 5.5347 1.7932 H 0 0 0 0 0 0 2.0876 5.3346 0.4207 H 0 0 0 0 0 0 -2.2044 2.2595 -0.7562 H 0 0 0 0 0 0 -2.0035 0.5339 -0.8493 H 0 0 0 0 0 0 -6.5059 1.1689 -2.9770 H 0 0 0 0 0 0 -7.9342 1.4494 -0.9663 H 0 0 0 0 0 0 -2.8570 1.9478 3.1657 H 0 0 0 0 0 0 -3.2330 3.0584 1.8569 H 0 0 0 0 0 0 -5.6595 2.9855 2.7218 H 0 0 0 0 0 0 -5.9545 1.4530 3.5577 H 0 0 0 0 0 0 -7.7088 2.1081 1.6914 H 0 0 0 0 0 0 -3.1571 3.1333 -3.0995 H 0 0 0 0 0 0 -1.7576 2.8782 -5.1514 H 0 0 0 0 0 0 -2.7939 -1.0976 -5.5528 H 0 0 0 0 0 0 -4.2429 -1.0217 -3.5210 H 0 0 0 0 0 0 -0.7033 1.7009 1.3952 N 0 3 0 0 0 0 -0.2107 1.3605 0.5807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 54 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 7 54 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04594856 > 7_S_54_9_18_8 > 16_R_19_15_18_17 > 38.1146 > 9.14008e-05 > 1 > 7_S_54_9_18_8 > 16_R_19_15_18_17 > 7_S_54_9_18_8 > 16_R_19_15_18_17 > ZINC04594856-3802 $$$$ ZINC04594862 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.0293 -1.6638 3.2580 C 0 0 0 0 0 0 -0.6381 -0.7159 2.2542 C 0 0 0 0 0 0 0.0572 0.6577 2.1973 C 0 0 0 0 0 0 -0.5134 3.0262 1.7177 C 0 0 0 0 0 0 -1.5391 3.3764 2.8117 C 0 0 0 0 0 0 -1.4422 4.8416 3.2532 C 0 0 0 0 0 0 -0.3041 1.3859 -0.1689 C 0 0 2 0 0 0 -0.3107 0.3062 -0.3232 H 0 0 0 0 0 0 1.1267 1.8473 -0.5718 C 0 0 0 0 0 0 1.4310 1.9965 -2.0678 C 0 0 0 0 0 0 2.6509 2.4051 -2.6805 C 0 0 0 0 0 0 2.6558 2.6315 -4.0865 C 0 0 0 0 0 0 1.4894 2.5142 -4.8804 C 0 0 0 0 0 0 0.2823 2.1222 -4.2799 C 0 0 0 0 0 0 0.3224 1.8512 -2.9222 C 0 0 0 0 0 0 -1.0566 1.4183 -2.5157 C 0 0 1 0 0 0 -1.0509 0.3264 -2.5330 H 0 0 0 0 0 0 -1.4053 1.9074 -1.1148 C 0 0 0 0 0 0 -1.9134 1.8933 -3.7073 C 0 0 0 0 0 0 -0.9495 2.0404 -4.7914 N 0 0 0 0 0 0 3.8979 2.6452 -1.9137 C 0 0 0 0 0 0 4.7576 3.7195 -2.2186 C 0 0 0 0 0 0 5.9423 3.8851 -1.4824 C 0 0 0 0 0 0 6.2278 2.9691 -0.4586 C 0 0 0 0 0 0 5.3163 1.9305 -0.2180 C 0 0 0 0 0 0 4.1705 1.7799 -0.9116 N 0 0 0 0 0 0 -0.4807 -2.6282 3.2816 H 0 0 0 0 0 0 1.0716 -1.8546 2.9978 H 0 0 0 0 0 0 0.0067 -1.2599 4.2711 H 0 0 0 0 0 0 -1.6859 -0.5950 2.5343 H 0 0 0 0 0 0 -0.6338 -1.2005 1.2774 H 0 0 0 0 0 0 1.1084 0.5462 1.9275 H 0 0 0 0 0 0 0.0625 1.0642 3.2098 H 0 0 0 0 0 0 0.5018 3.2294 2.0652 H 0 0 0 0 0 0 -0.6808 3.7023 0.8785 H 0 0 0 0 0 0 -2.5513 3.1889 2.4493 H 0 0 0 0 0 0 -1.4055 2.7438 3.6902 H 0 0 0 0 0 0 -0.4594 5.0725 3.6669 H 0 0 0 0 0 0 -1.6235 5.5255 2.4227 H 0 0 0 0 0 0 -2.1802 5.0658 4.0251 H 0 0 0 0 0 0 1.3687 2.8153 -0.1350 H 0 0 0 0 0 0 1.8429 1.1393 -0.1572 H 0 0 0 0 0 0 3.5739 2.9290 -4.5716 H 0 0 0 0 0 0 1.5298 2.7351 -5.9373 H 0 0 0 0 0 0 -2.3903 1.5347 -0.8312 H 0 0 0 0 0 0 -1.4547 2.9968 -1.1145 H 0 0 0 0 0 0 -2.7102 1.1902 -3.9555 H 0 0 0 0 0 0 -2.3625 2.8683 -3.5108 H 0 0 0 0 0 0 -1.1834 2.5479 -5.6358 H 0 0 0 0 0 0 4.5188 4.4113 -3.0131 H 0 0 0 0 0 0 6.6205 4.6971 -1.7020 H 0 0 0 0 0 0 7.1329 3.0549 0.1255 H 0 0 0 0 0 0 5.5036 1.2076 0.5623 H 0 0 0 0 0 0 -0.6292 1.6079 1.2750 N 0 3 0 0 0 0 -1.6124 1.3906 1.3562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 54 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 7 54 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04594862 > 7_S_54_9_18_8 > 16_R_19_15_18_17 > 40.0071 > 4.34974e-05 > 1 > 7_S_54_9_18_8 > 16_R_19_15_18_17 > 7_S_54_9_18_8 > 16_R_19_15_18_17 > ZINC04594862-3803 $$$$ ZINC04594869 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.7064 4.4201 4.3768 C 0 0 0 0 0 0 -0.0829 3.4640 3.3527 C 0 0 0 0 0 0 -0.7123 2.0591 3.4067 C 0 0 0 0 0 0 -0.0492 -0.2928 2.9570 C 0 0 0 0 0 0 1.0906 -0.5325 3.9647 C 0 0 0 0 0 0 1.1311 -1.9820 4.4635 C 0 0 0 0 0 0 -0.5497 1.2548 1.0442 C 0 0 2 0 0 0 -0.6383 2.3252 0.8544 H 0 0 0 0 0 0 -1.9719 0.6693 0.7976 C 0 0 0 0 0 0 -2.4092 0.5045 -0.6590 C 0 0 0 0 0 0 -3.6641 0.0655 -1.1460 C 0 0 0 0 0 0 -3.8263 -0.1845 -2.5342 C 0 0 0 0 0 0 -2.7478 -0.0530 -3.4433 C 0 0 0 0 0 0 -1.4959 0.3844 -2.9743 C 0 0 0 0 0 0 -1.4029 0.6767 -1.6232 C 0 0 0 0 0 0 -0.0123 1.1776 -1.3673 C 0 0 1 0 0 0 -0.0691 2.2668 -1.4205 H 0 0 0 0 0 0 0.4904 0.7645 0.0120 C 0 0 0 0 0 0 0.7380 0.6970 -2.6264 C 0 0 0 0 0 0 -0.3241 0.4980 -3.6075 N 0 0 0 0 0 0 -4.7824 -0.1470 -0.2415 C 0 0 0 0 0 0 -5.9167 0.6135 -0.0879 C 0 0 0 0 0 0 -6.7886 0.1185 0.8860 N 0 0 0 0 0 0 -6.3464 -1.0212 1.4198 C 0 0 0 0 0 0 -4.7883 -1.5476 0.8021 S 0 0 0 0 0 0 -1.7752 4.5536 4.2032 H 0 0 0 0 0 0 -0.5767 4.0582 5.3978 H 0 0 0 0 0 0 -0.2432 5.4066 4.3212 H 0 0 0 0 0 0 0.9898 3.4021 3.5440 H 0 0 0 0 0 0 -0.1942 3.9080 2.3630 H 0 0 0 0 0 0 -1.7877 2.1128 3.2312 H 0 0 0 0 0 0 -0.6059 1.6906 4.4280 H 0 0 0 0 0 0 -1.0141 -0.5450 3.4022 H 0 0 0 0 0 0 0.0896 -0.9913 2.1310 H 0 0 0 0 0 0 2.0520 -0.2964 3.5053 H 0 0 0 0 0 0 0.9942 0.1249 4.8296 H 0 0 0 0 0 0 0.2068 -2.2578 4.9732 H 0 0 0 0 0 0 1.2833 -2.6862 3.6441 H 0 0 0 0 0 0 1.9482 -2.1275 5.1720 H 0 0 0 0 0 0 -2.7264 1.2758 1.2997 H 0 0 0 0 0 0 -2.0538 -0.3286 1.2261 H 0 0 0 0 0 0 -4.7829 -0.5230 -2.9063 H 0 0 0 0 0 0 -2.8886 -0.2958 -4.4866 H 0 0 0 0 0 0 0.6060 -0.3195 0.0427 H 0 0 0 0 0 0 1.4733 1.2029 0.1889 H 0 0 0 0 0 0 1.4866 1.4144 -2.9667 H 0 0 0 0 0 0 1.2314 -0.2609 -2.4539 H 0 0 0 0 0 0 -0.1581 -0.0238 -4.4593 H 0 0 0 0 0 0 -6.1758 1.5197 -0.6172 H 0 0 0 0 0 0 -6.9243 -1.5392 2.1725 H 0 0 0 0 0 0 -0.0677 1.1100 2.4539 N 0 3 0 0 0 0 0.9039 1.3861 2.4256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 7 51 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04594869 > 7_S_51_9_18_8 > 16_R_19_15_18_17 > 73.2936 > 5.36211e-05 > 1 > 7_S_51_9_18_8 > 16_R_19_15_18_17 > 7_S_51_9_18_8 > 16_R_19_15_18_17 > ZINC04594869-3804 $$$$ ZINC04600012 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.6216 5.4266 3.0411 C 0 0 0 0 0 0 -2.3535 4.2646 2.4359 C 0 0 0 0 0 0 -1.6710 3.2234 2.0817 N 0 0 0 0 0 0 -2.2715 2.1513 1.4993 N 0 0 0 0 0 0 -1.7395 0.8912 2.0145 C 0 0 0 0 0 0 -0.5319 0.4042 1.1949 C 0 0 0 0 0 0 -1.2394 1.7920 -0.7345 C 0 0 0 0 0 0 -2.4586 2.3038 0.0520 C 0 0 0 0 0 0 0.2812 -0.1205 -1.0989 C 0 0 0 0 0 0 0.4696 -1.6111 -0.8593 C 0 0 0 0 0 0 1.6547 -2.0821 -0.2516 C 0 0 0 0 0 0 1.8376 -3.4608 -0.0305 C 0 0 0 0 0 0 0.8396 -4.3758 -0.4155 C 0 0 0 0 0 0 -0.3441 -3.9129 -1.0205 C 0 0 0 0 0 0 -0.5314 -2.5355 -1.2426 C 0 0 0 0 0 0 -2.0071 -1.9837 -1.9517 Cl 0 0 0 0 0 0 -3.8192 4.3663 2.2971 C 0 0 0 0 0 0 -4.3792 5.3201 1.4207 C 0 0 0 0 0 0 -5.7769 5.4192 1.2802 C 0 0 0 0 0 0 -6.6227 4.5740 2.0219 C 0 0 0 0 0 0 -6.0720 3.6278 2.9083 C 0 0 0 0 0 0 -4.6733 3.5257 3.0449 C 0 0 0 0 0 0 -7.9719 4.6832 1.8719 O 0 0 0 0 0 0 -1.7663 6.3303 2.4492 H 0 0 0 0 0 0 -1.9864 5.6255 4.0491 H 0 0 0 0 0 0 -0.5491 5.2402 3.1069 H 0 0 0 0 0 0 -2.5403 0.1507 1.9842 H 0 0 0 0 0 0 -1.4696 1.0023 3.0673 H 0 0 0 0 0 0 -0.2686 -0.6036 1.5187 H 0 0 0 0 0 0 0.3299 1.0384 1.4118 H 0 0 0 0 0 0 -0.4113 2.4928 -0.6106 H 0 0 0 0 0 0 -1.4802 1.7721 -1.7987 H 0 0 0 0 0 0 -2.6622 3.3464 -0.2004 H 0 0 0 0 0 0 -3.3531 1.7465 -0.2309 H 0 0 0 0 0 0 0.0614 0.0194 -2.1592 H 0 0 0 0 0 0 1.2113 0.4179 -0.9072 H 0 0 0 0 0 0 2.4396 -1.3990 0.0430 H 0 0 0 0 0 0 2.7482 -3.8224 0.4290 H 0 0 0 0 0 0 0.9832 -5.4349 -0.2492 H 0 0 0 0 0 0 -1.1089 -4.6190 -1.3134 H 0 0 0 0 0 0 -3.7419 5.9792 0.8493 H 0 0 0 0 0 0 -6.2037 6.1490 0.6068 H 0 0 0 0 0 0 -6.7112 2.9775 3.4874 H 0 0 0 0 0 0 -4.2539 2.8005 3.7270 H 0 0 0 0 0 0 -8.4818 4.1607 2.4723 H 0 0 0 0 0 0 -0.8136 0.4434 -0.2689 N 0 3 0 0 0 0 -1.6087 -0.1632 -0.4231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 46 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 46 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04600012 > 35.8376 > 4.89393e-05 > 1 > ZINC04600012-3805 $$$$ ZINC04605107 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1315 -1.0013 0.8062 C 0 0 0 0 0 0 -2.1274 -0.4191 -0.2299 C 0 0 2 0 0 0 -1.6108 -0.4308 -1.1895 H 0 0 0 0 0 0 -2.5091 1.0722 0.0764 C 0 0 1 0 0 0 -3.4737 1.5880 -1.0257 C 0 0 0 0 0 0 -4.6925 0.6750 -1.2324 C 0 0 0 0 0 0 -4.2555 -0.7753 -1.4769 C 0 0 0 0 0 0 -3.2015 -2.7454 -0.3428 C 0 0 0 0 0 0 -2.3808 -3.3174 -1.5166 C 0 0 0 0 0 0 -1.9701 -2.5609 -2.3951 O 0 0 0 0 0 0 -2.1228 -4.7845 -1.5228 C 0 0 0 0 0 0 -2.6321 -5.6491 -0.5210 C 0 0 0 0 0 0 -2.3626 -7.0312 -0.5679 C 0 0 0 0 0 0 -1.5854 -7.5655 -1.6115 C 0 0 0 0 0 0 -1.0765 -6.7176 -2.6115 C 0 0 0 0 0 0 -1.3440 -5.3359 -2.5674 C 0 0 0 0 0 0 -3.2475 1.1554 1.4436 C 0 0 0 0 0 0 -1.2433 1.9587 0.0657 C 0 0 0 0 0 0 -0.4328 2.0205 -1.0965 C 0 0 0 0 0 0 0.7303 2.8133 -1.1309 C 0 0 0 0 0 0 1.1092 3.5631 -0.0041 C 0 0 0 0 0 0 0.3172 3.5185 1.1565 C 0 0 0 0 0 0 -0.8460 2.7279 1.1900 C 0 0 0 0 0 0 0.6634 4.2352 2.2617 O 0 0 0 0 0 0 -1.5873 -1.1594 1.7837 H 0 0 0 0 0 0 -0.7026 -1.9485 0.4792 H 0 0 0 0 0 0 -0.2791 -0.3371 0.9566 H 0 0 0 0 0 0 -3.8021 2.6036 -0.7950 H 0 0 0 0 0 0 -2.9548 1.6646 -1.9820 H 0 0 0 0 0 0 -5.3692 0.7360 -0.3794 H 0 0 0 0 0 0 -5.2715 1.0323 -2.0863 H 0 0 0 0 0 0 -5.1421 -1.4079 -1.5479 H 0 0 0 0 0 0 -3.7545 -0.8344 -2.4445 H 0 0 0 0 0 0 -2.7324 -3.0443 0.5944 H 0 0 0 0 0 0 -4.1867 -3.2124 -0.3574 H 0 0 0 0 0 0 -3.2348 -5.2902 0.2992 H 0 0 0 0 0 0 -2.7516 -7.6895 0.1969 H 0 0 0 0 0 0 -1.3794 -8.6265 -1.6466 H 0 0 0 0 0 0 -0.4796 -7.1291 -3.4140 H 0 0 0 0 0 0 -0.9416 -4.7040 -3.3483 H 0 0 0 0 0 0 -3.5834 2.1745 1.6446 H 0 0 0 0 0 0 -4.1348 0.5285 1.5025 H 0 0 0 0 0 0 -2.6086 0.8618 2.2774 H 0 0 0 0 0 0 -0.6865 1.4665 -1.9880 H 0 0 0 0 0 0 1.3353 2.8504 -2.0259 H 0 0 0 0 0 0 2.0040 4.1679 -0.0429 H 0 0 0 0 0 0 -1.4108 2.7435 2.1089 H 0 0 0 0 0 0 1.4334 4.7733 2.1515 H 0 0 0 0 0 0 -3.3653 -1.2548 -0.3808 N 0 3 1 0 0 0 -3.8820 -1.0508 0.4612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 49 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04605107 > 2_R_49_4_1_3 > 4_R_2_18_5_17 > 49_S_2_8_7_50 > 47.689 > 7.9183e-05 > 1 > 2_R_49_4_1_3 > 4_R_2_18_5_17 > 49_S_2_8_7_50 > 2_R_49_4_1_3 > 4_R_2_18_5_17 > 49_S_2_8_7_50 > ZINC04605107-3806 $$$$ ZINC04605112 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.4421 10.1553 2.2641 C 0 0 0 0 0 0 -2.6769 9.2970 1.2541 C 0 0 0 0 0 0 -2.8518 7.9306 1.5859 O 0 0 0 0 0 0 -2.2918 6.9834 0.8151 C 0 0 0 0 0 0 -1.5731 7.2107 -0.1601 O 0 0 0 0 0 0 -2.5916 5.5283 1.2900 C 0 0 0 0 0 0 -1.7354 4.5440 0.4156 C 0 0 0 0 0 0 -1.7884 3.0426 0.8016 C 0 0 1 0 0 0 -2.8073 2.7928 1.1030 H 0 0 0 0 0 0 -1.4183 2.1368 -0.3922 C 0 0 0 0 0 0 -1.4617 0.6500 -0.0018 C 0 0 0 0 0 0 -0.5773 0.3834 1.2262 C 0 0 0 0 0 0 -0.9456 1.3249 2.3856 C 0 0 0 0 0 0 -4.1210 5.3020 1.1215 C 0 0 0 0 0 0 -4.6664 4.5411 0.0527 C 0 0 0 0 0 0 -6.0573 4.3627 -0.0771 C 0 0 0 0 0 0 -6.9365 4.9491 0.8489 C 0 0 0 0 0 0 -6.4221 5.7245 1.9011 C 0 0 0 0 0 0 -5.0323 5.9028 2.0296 C 0 0 0 0 0 0 -2.1144 5.3104 2.7522 C 0 0 0 0 0 0 -2.8288 4.4710 3.6487 C 0 0 0 0 0 0 -2.3349 4.1971 4.9378 C 0 0 0 0 0 0 -1.1105 4.7462 5.3550 C 0 0 0 0 0 0 -0.3815 5.5705 4.4807 C 0 0 0 0 0 0 -0.8754 5.8456 3.1918 C 0 0 0 0 0 0 -4.5074 9.9233 2.2488 H 0 0 0 0 0 0 -3.0760 9.9914 3.2778 H 0 0 0 0 0 0 -3.3291 11.2153 2.0359 H 0 0 0 0 0 0 -1.6160 9.5513 1.2691 H 0 0 0 0 0 0 -3.0464 9.4851 0.2447 H 0 0 0 0 0 0 -0.6895 4.8571 0.4347 H 0 0 0 0 0 0 -2.0118 4.6668 -0.6327 H 0 0 0 0 0 0 -0.4256 2.3900 -0.7695 H 0 0 0 0 0 0 -2.1072 2.3085 -1.2219 H 0 0 0 0 0 0 -1.1368 0.0312 -0.8404 H 0 0 0 0 0 0 -2.4906 0.3539 0.2119 H 0 0 0 0 0 0 -0.6839 -0.6566 1.5410 H 0 0 0 0 0 0 0.4733 0.5098 0.9582 H 0 0 0 0 0 0 -1.9487 1.0998 2.7532 H 0 0 0 0 0 0 -0.2638 1.1778 3.2248 H 0 0 0 0 0 0 -4.0513 4.0855 -0.7059 H 0 0 0 0 0 0 -6.4566 3.7842 -0.8986 H 0 0 0 0 0 0 -8.0046 4.8179 0.7439 H 0 0 0 0 0 0 -7.0958 6.1913 2.6063 H 0 0 0 0 0 0 -4.6680 6.5150 2.8435 H 0 0 0 0 0 0 -3.7719 4.0222 3.3667 H 0 0 0 0 0 0 -2.9057 3.5785 5.6180 H 0 0 0 0 0 0 -0.7401 4.5531 6.3533 H 0 0 0 0 0 0 0.5531 6.0070 4.8078 H 0 0 0 0 0 0 -0.2823 6.4829 2.5487 H 0 0 0 0 0 0 -0.8879 2.7373 1.9456 N 0 3 0 0 0 0 -1.1535 3.3344 2.7246 H 0 0 0 0 0 0 0.0629 2.9617 1.6910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 51 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 51 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC04605112 > 8_R_51_7_10_9 > 58.2929 > 8.16986e-05 > 1 > 8_R_51_7_10_9 > 8_R_51_7_10_9 > ZINC04605112-3807 $$$$ ZINC04605114 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.6709 -2.8645 1.7257 C 0 0 0 0 0 0 0.7632 -2.2707 2.6191 C 0 0 0 0 0 0 -0.4308 -1.6991 2.1373 C 0 0 0 0 0 0 -0.7582 -1.7374 0.7596 C 0 0 0 0 0 0 0.1638 -2.3538 -0.1219 C 0 0 0 0 0 0 1.3701 -2.9030 0.3535 C 0 0 0 0 0 0 -2.0691 -1.1353 0.2621 C 0 0 0 0 0 0 -2.4127 -1.0694 -1.2154 C 0 0 0 0 0 0 -2.0708 0.2019 -0.4744 C 0 0 2 0 0 0 -2.9173 0.8727 -0.3458 H 0 0 0 0 0 0 -0.7646 0.8586 -0.8236 C 0 0 0 0 0 0 -0.3420 0.9273 -1.9753 O 0 0 0 0 0 0 -0.1292 1.3530 0.2519 O 0 0 0 0 0 0 1.1890 1.8475 0.0882 C 0 0 0 0 0 0 1.4776 2.8284 1.2360 C 0 0 0 0 0 0 1.0449 3.3095 3.6140 C 0 0 0 0 0 0 0.6498 2.7197 4.9782 C 0 0 0 0 0 0 1.6636 1.6639 5.4337 C 0 0 0 0 0 0 1.8119 0.5898 4.3506 C 0 0 0 0 0 0 2.1882 1.2084 2.9921 C 0 0 0 0 0 0 -3.1987 -1.4465 1.2078 C 0 0 0 0 0 0 -3.7620 -0.4452 2.0314 C 0 0 0 0 0 0 -4.8173 -0.7531 2.9122 C 0 0 0 0 0 0 -5.3184 -2.0665 2.9786 C 0 0 0 0 0 0 -4.7643 -3.0704 2.1629 C 0 0 0 0 0 0 -3.7107 -2.7600 1.2819 C 0 0 0 0 0 0 2.5815 -3.3175 2.0928 H 0 0 0 0 0 0 0.9732 -2.2794 3.6792 H 0 0 0 0 0 0 -1.1228 -1.2678 2.8465 H 0 0 0 0 0 0 -0.0377 -2.4313 -1.1792 H 0 0 0 0 0 0 2.0533 -3.3801 -0.3356 H 0 0 0 0 0 0 -3.4573 -1.1898 -1.4962 H 0 0 0 0 0 0 -1.7061 -1.3990 -1.9722 H 0 0 0 0 0 0 1.8924 1.0140 0.0847 H 0 0 0 0 0 0 1.3052 2.3693 -0.8639 H 0 0 0 0 0 0 2.5074 3.1852 1.1779 H 0 0 0 0 0 0 0.8432 3.7035 1.0836 H 0 0 0 0 0 0 1.9764 3.8714 3.7099 H 0 0 0 0 0 0 0.2804 4.0241 3.3034 H 0 0 0 0 0 0 -0.3468 2.2778 4.9232 H 0 0 0 0 0 0 0.5860 3.5152 5.7231 H 0 0 0 0 0 0 1.3413 1.2113 6.3735 H 0 0 0 0 0 0 2.6295 2.1314 5.6342 H 0 0 0 0 0 0 0.8745 0.0394 4.2643 H 0 0 0 0 0 0 2.5666 -0.1395 4.6508 H 0 0 0 0 0 0 2.2368 0.4126 2.2474 H 0 0 0 0 0 0 3.1868 1.6462 3.0502 H 0 0 0 0 0 0 -3.3922 0.5678 1.9906 H 0 0 0 0 0 0 -5.2493 0.0168 3.5355 H 0 0 0 0 0 0 -6.1302 -2.3048 3.6515 H 0 0 0 0 0 0 -5.1491 -4.0794 2.2114 H 0 0 0 0 0 0 -3.2901 -3.5384 0.6606 H 0 0 0 0 0 0 1.2041 2.2488 2.5798 N 0 3 0 0 0 0 0.3084 1.7817 2.5023 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04605114 > 9_S_11_7_8_10 > 46.9878 > 6.20014e-05 > 1 > 9_S_11_7_8_10 > 9_S_11_7_8_10 > ZINC04605114-3808 $$$$ ZINC04605116 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.6172 2.6105 -2.3022 C 0 0 0 0 0 0 0.9993 0.7992 -2.7453 C 0 0 0 0 0 0 0.2911 -0.4317 -2.1476 C 0 0 0 0 0 0 -0.5098 -0.0621 -0.8884 C 0 0 0 0 0 0 0.3985 0.6345 0.1351 C 0 0 1 0 0 0 1.1506 -0.0853 0.4650 H 0 0 0 0 0 0 1.0942 1.8548 -0.5145 C 0 0 0 0 0 0 -0.3909 1.0457 1.2345 O 0 0 0 0 0 0 0.1953 1.2181 2.4412 C 0 0 0 0 0 0 1.3987 1.0495 2.6473 O 0 0 0 0 0 0 -0.8056 1.6437 3.5476 C 0 0 1 0 0 0 -1.5658 0.3884 4.0143 C 0 0 0 0 0 0 -0.8524 -0.7166 4.5411 C 0 0 0 0 0 0 -1.5287 -1.8730 4.9740 C 0 0 0 0 0 0 -2.9312 -1.9393 4.8948 C 0 0 0 0 0 0 -3.6562 -0.8446 4.3905 C 0 0 0 0 0 0 -2.9805 0.3124 3.9566 C 0 0 0 0 0 0 -0.1083 2.3718 4.7494 C 0 0 0 0 0 0 -1.0654 2.6302 5.9429 C 0 0 0 0 0 0 -0.3438 3.2763 7.1378 C 0 0 0 0 0 0 0.3618 4.5767 6.7305 C 0 0 0 0 0 0 1.3281 4.3330 5.5636 C 0 0 0 0 0 0 0.6014 3.7001 4.3655 C 0 0 0 0 0 0 -1.6908 2.5871 2.9628 O 0 0 0 0 0 0 3.2936 3.0394 -1.5606 H 0 0 0 0 0 0 3.2243 2.2925 -3.1515 H 0 0 0 0 0 0 1.9479 3.4023 -2.6439 H 0 0 0 0 0 0 0.2587 1.5056 -3.1274 H 0 0 0 0 0 0 1.6041 0.4910 -3.6008 H 0 0 0 0 0 0 -0.3750 -0.8736 -2.8909 H 0 0 0 0 0 0 1.0239 -1.2030 -1.9039 H 0 0 0 0 0 0 -0.9530 -0.9570 -0.4479 H 0 0 0 0 0 0 -1.3411 0.5924 -1.1565 H 0 0 0 0 0 0 0.3511 2.6129 -0.7703 H 0 0 0 0 0 0 1.7727 2.3153 0.2062 H 0 0 0 0 0 0 0.2247 -0.6818 4.6269 H 0 0 0 0 0 0 -0.9728 -2.7072 5.3784 H 0 0 0 0 0 0 -3.4523 -2.8230 5.2358 H 0 0 0 0 0 0 -4.7356 -0.8879 4.3497 H 0 0 0 0 0 0 -3.5734 1.1434 3.6035 H 0 0 0 0 0 0 0.6648 1.6988 5.1244 H 0 0 0 0 0 0 -1.8856 3.2736 5.6211 H 0 0 0 0 0 0 -1.5250 1.7022 6.2832 H 0 0 0 0 0 0 0.3850 2.5764 7.5489 H 0 0 0 0 0 0 -1.0584 3.4778 7.9370 H 0 0 0 0 0 0 0.9016 4.9907 7.5832 H 0 0 0 0 0 0 -0.3809 5.3231 6.4446 H 0 0 0 0 0 0 2.1405 3.6818 5.8893 H 0 0 0 0 0 0 1.7895 5.2749 5.2646 H 0 0 0 0 0 0 1.3237 3.5416 3.5660 H 0 0 0 0 0 0 -0.1294 4.4121 3.9793 H 0 0 0 0 0 0 -2.1623 2.1292 2.2855 H 0 0 0 0 0 0 1.8588 1.4704 -1.7327 N 0 3 2 0 0 0 2.5521 0.7923 -1.4415 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04605116 > 5_S_8_7_4_6 > 11_S_24_9_12_18 > 53_R_7_2_1_54 > 65.4229 > 7.67538e-05 > 1 > 5_S_8_7_4_6 > 11_S_24_9_12_18 > 53_R_7_2_1_54 > 5_S_8_7_4_6 > 11_S_24_9_12_18 > 53_R_7_2_1_54 > ZINC04605116-3809 $$$$ ZINC04605298 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.8154 -4.6166 2.5585 C 0 0 0 0 0 0 -0.5022 -4.3103 3.3125 C 0 0 0 0 0 0 0.5927 -2.5147 2.0269 C 0 0 0 0 0 0 1.2809 -2.1822 0.6759 C 0 0 0 0 0 0 1.2424 -0.7456 0.3101 N 0 0 0 0 0 0 2.4060 -0.2075 -0.3440 C 0 0 0 0 0 0 3.1595 -1.0435 -1.2084 C 0 0 0 0 0 0 4.3475 -0.5914 -1.8100 C 0 0 0 0 0 0 4.8098 0.7094 -1.5572 C 0 0 0 0 0 0 4.0678 1.5613 -0.7227 C 0 0 0 0 0 0 2.8639 1.1209 -0.1291 C 0 0 0 0 0 0 2.0582 2.1155 0.6863 C 0 0 0 0 0 0 0.6174 2.2626 0.1568 C 0 0 2 0 0 0 0.1810 3.1355 0.6446 H 0 0 0 0 0 0 -0.1170 1.0829 0.6264 N 0 0 0 0 0 0 0.0059 -0.1898 0.1783 C 0 0 0 0 0 0 -0.9812 -0.9057 -0.0192 O 0 0 0 0 0 0 -1.4359 1.4667 0.9405 O 0 0 0 0 0 0 -1.6141 1.5781 2.3438 C 0 0 0 0 0 0 0.5181 2.5334 -1.3594 C 0 0 0 0 0 0 -0.5591 2.0289 -2.1301 C 0 0 0 0 0 0 -0.6523 2.3008 -3.5083 C 0 0 0 0 0 0 0.3192 3.0990 -4.1373 C 0 0 0 0 0 0 1.3751 3.6372 -3.3809 C 0 0 0 0 0 0 1.4661 3.3658 -2.0023 C 0 0 0 0 0 0 2.2825 -4.1856 3.4459 H 0 0 0 0 0 0 1.6972 -5.6878 2.7306 H 0 0 0 0 0 0 2.5089 -4.5080 1.7243 H 0 0 0 0 0 0 -1.4878 -3.9270 3.0414 H 0 0 0 0 0 0 -0.6004 -5.3906 3.4330 H 0 0 0 0 0 0 -0.2292 -3.8863 4.2805 H 0 0 0 0 0 0 1.1192 -2.0257 2.8490 H 0 0 0 0 0 0 -0.4238 -2.1209 2.0497 H 0 0 0 0 0 0 0.8322 -2.7594 -0.1361 H 0 0 0 0 0 0 2.3204 -2.5008 0.7472 H 0 0 0 0 0 0 2.8342 -2.0463 -1.4404 H 0 0 0 0 0 0 4.9050 -1.2410 -2.4699 H 0 0 0 0 0 0 5.7217 1.0615 -2.0197 H 0 0 0 0 0 0 4.4227 2.5698 -0.5634 H 0 0 0 0 0 0 2.0617 1.8138 1.7346 H 0 0 0 0 0 0 2.5509 3.0880 0.6681 H 0 0 0 0 0 0 -0.9477 2.3265 2.7754 H 0 0 0 0 0 0 -2.6387 1.8875 2.5538 H 0 0 0 0 0 0 -1.4462 0.6243 2.8447 H 0 0 0 0 0 0 -1.3427 1.4384 -1.6773 H 0 0 0 0 0 0 -1.4783 1.9052 -4.0820 H 0 0 0 0 0 0 0.2455 3.3114 -5.1944 H 0 0 0 0 0 0 2.1128 4.2660 -3.8587 H 0 0 0 0 0 0 2.2803 3.8091 -1.4503 H 0 0 0 0 0 0 0.5051 -3.9785 2.2749 N 0 3 0 0 0 0 0.1538 -4.3845 1.4162 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 50 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04605298 > 13_S_15_20_12_14 > 80.9618 > 9.57033e-05 > 1 > 13_S_15_20_12_14 > 13_S_15_20_12_14 > ZINC04605298-3810 $$$$ ZINC04605336 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.1216 -0.0889 0.4549 C 0 0 0 0 0 0 -1.4641 1.2961 0.4850 C 0 0 0 0 0 0 0.0727 1.2125 0.5468 C 0 0 0 0 0 0 2.1862 2.4780 0.0579 C 0 0 2 0 0 0 2.2141 2.0009 -0.9242 H 0 0 0 0 0 0 3.0816 1.6119 0.9723 C 0 0 0 0 0 0 4.4732 1.4241 0.3523 C 0 0 0 0 0 0 5.0814 2.7208 -0.1586 C 0 0 0 0 0 0 6.4680 2.7660 -0.4168 C 0 0 0 0 0 0 7.0682 3.9469 -0.8932 C 0 0 0 0 0 0 6.2815 5.0927 -1.1133 C 0 0 0 0 0 0 4.8998 5.0550 -0.8594 C 0 0 0 0 0 0 4.2889 3.8750 -0.3874 C 0 0 0 0 0 0 2.7899 3.8912 -0.1267 C 0 0 2 0 0 0 2.3268 4.3689 -0.9928 H 0 0 0 0 0 0 2.5003 4.6597 1.0315 O 0 0 0 0 0 0 1.1125 4.8886 1.2080 C 0 0 0 0 0 0 0.4049 3.5454 1.5018 C 0 0 2 0 0 0 -0.6607 3.7574 1.4087 H 0 0 0 0 0 0 0.6135 3.0446 2.9565 C 0 0 0 0 0 0 0.1474 4.0495 3.9921 C 0 0 0 0 0 0 1.0873 4.8238 4.7065 C 0 0 0 0 0 0 0.6495 5.7661 5.6567 C 0 0 0 0 0 0 -0.7267 5.9356 5.8996 C 0 0 0 0 0 0 -1.6665 5.1603 5.1942 C 0 0 0 0 0 0 -1.2314 4.2178 4.2427 C 0 0 0 0 0 0 6.8402 6.2463 -1.5732 O 0 0 0 0 0 0 -1.8100 -0.6644 -0.4180 H 0 0 0 0 0 0 -1.8728 -0.6700 1.3441 H 0 0 0 0 0 0 -3.2087 -0.0034 0.4167 H 0 0 0 0 0 0 -1.7782 1.8517 -0.3999 H 0 0 0 0 0 0 -1.8554 1.8350 1.3488 H 0 0 0 0 0 0 0.3820 0.6912 1.4534 H 0 0 0 0 0 0 0.4113 0.5885 -0.2827 H 0 0 0 0 0 0 3.2228 2.0994 1.9348 H 0 0 0 0 0 0 2.6556 0.6295 1.1733 H 0 0 0 0 0 0 5.1453 0.9725 1.0845 H 0 0 0 0 0 0 4.4191 0.7263 -0.4850 H 0 0 0 0 0 0 7.0838 1.8931 -0.2499 H 0 0 0 0 0 0 8.1319 3.9618 -1.0842 H 0 0 0 0 0 0 4.3112 5.9459 -1.0253 H 0 0 0 0 0 0 0.9668 5.6112 2.0106 H 0 0 0 0 0 0 0.6971 5.3571 0.3139 H 0 0 0 0 0 0 0.0643 2.1226 3.1459 H 0 0 0 0 0 0 1.6583 2.8233 3.1586 H 0 0 0 0 0 0 2.1482 4.7051 4.5353 H 0 0 0 0 0 0 1.3691 6.3577 6.2054 H 0 0 0 0 0 0 -1.0612 6.6559 6.6333 H 0 0 0 0 0 0 -2.7220 5.2871 5.3908 H 0 0 0 0 0 0 -1.9663 3.6253 3.7171 H 0 0 0 0 0 0 7.7777 6.2074 -1.6953 H 0 0 0 0 0 0 0.7379 2.5427 0.4374 N 0 3 2 0 0 0 0.3159 2.9445 -0.3892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 52 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 6 1 0 0 0 4 52 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 52 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04605336 > 4_R_52_14_6_5 > 14_S_16_4_13_15 > 18_S_52_17_20_19 > 52_S_4_18_3_53 > 59.4522 > 0.000102376 > 1 > 4_R_52_14_6_5 > 14_S_16_4_13_15 > 18_S_52_17_20_19 > 52_S_4_18_3_53 > 4_R_52_14_6_5 > 14_S_16_4_13_15 > 18_S_52_17_20_19 > 52_S_4_18_3_53 > ZINC04605336-3811 $$$$ ZINC04605373 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.9658 1.9439 -1.5742 C 0 0 0 0 0 0 0.8815 2.3630 -0.5742 C 0 0 0 0 0 0 0.2413 1.1554 0.1354 C 0 0 0 0 0 0 -1.9602 0.5880 1.1459 C 0 0 0 0 0 0 -2.9173 0.7177 -0.0540 C 0 0 0 0 0 0 -4.0927 -0.2634 0.0302 C 0 0 0 0 0 0 -0.3214 2.0142 2.4081 C 0 0 2 0 0 0 0.6146 2.5471 2.2314 H 0 0 0 0 0 0 0.0289 0.8593 3.3850 C 0 0 0 0 0 0 0.5345 1.3404 4.7174 C 0 0 0 0 0 0 1.3461 0.8530 5.7081 C 0 0 0 0 0 0 1.3386 1.8331 6.6881 N 0 0 0 0 0 0 1.8386 1.7730 7.5655 H 0 0 0 0 0 0 0.5490 2.8816 6.3160 C 0 0 0 0 0 0 0.0194 2.6170 5.0626 C 0 0 0 0 0 0 -0.8271 3.5516 4.4273 C 0 0 0 0 0 0 -1.1799 4.7585 5.0840 C 0 0 0 0 0 0 -0.6287 5.0009 6.3603 C 0 0 0 0 0 0 0.2348 4.0626 6.9595 C 0 0 0 0 0 0 -2.0956 5.7398 4.4962 C 0 0 0 0 0 0 -2.3031 7.0636 4.7607 C 0 0 0 0 0 0 -3.3263 7.4361 3.8470 C 0 0 0 0 0 0 -3.7006 6.4224 3.0851 N 0 0 0 0 0 0 -2.9352 5.3326 3.5073 O 0 0 0 0 0 0 -1.2576 3.0677 3.0461 C 0 0 0 0 0 0 2.4005 2.8161 -2.0652 H 0 0 0 0 0 0 2.7798 1.4084 -1.0834 H 0 0 0 0 0 0 1.5645 1.2978 -2.3564 H 0 0 0 0 0 0 0.1177 2.9316 -1.1076 H 0 0 0 0 0 0 1.3279 3.0495 0.1463 H 0 0 0 0 0 0 -0.1607 0.4934 -0.6328 H 0 0 0 0 0 0 1.0010 0.5685 0.6542 H 0 0 0 0 0 0 -1.5681 -0.4286 1.2198 H 0 0 0 0 0 0 -2.5487 0.7489 2.0499 H 0 0 0 0 0 0 -3.3157 1.7326 -0.1056 H 0 0 0 0 0 0 -2.3943 0.5455 -0.9953 H 0 0 0 0 0 0 -3.7520 -1.2997 0.0410 H 0 0 0 0 0 0 -4.6907 -0.0989 0.9279 H 0 0 0 0 0 0 -4.7577 -0.1487 -0.8273 H 0 0 0 0 0 0 -0.8443 0.2332 3.5684 H 0 0 0 0 0 0 0.7756 0.2025 2.9387 H 0 0 0 0 0 0 1.8991 -0.0732 5.8074 H 0 0 0 0 0 0 -0.8756 5.9088 6.8934 H 0 0 0 0 0 0 0.6430 4.2690 7.9383 H 0 0 0 0 0 0 -1.8036 7.6796 5.4916 H 0 0 0 0 0 0 -3.7965 8.3993 3.7095 H 0 0 0 0 0 0 -1.3069 3.9287 2.3788 H 0 0 0 0 0 0 -2.2750 2.6899 3.1497 H 0 0 0 0 0 0 -0.8375 1.5656 1.0780 N 0 3 0 0 0 0 -1.2439 2.3960 0.6688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 9 1 0 0 0 7 49 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04605373 > 7_S_49_9_25_8 > 55.5705 > 8.23083e-05 > 1 > 7_S_49_9_25_8 > 7_S_49_9_25_8 > ZINC04605373-3812 $$$$ ZINC04605533 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.2713 9.0791 -7.4623 C 0 0 0 0 0 0 1.7665 7.7703 -7.3052 C 0 0 0 0 0 0 1.9692 7.2427 -6.0152 C 0 0 0 0 0 0 1.6756 8.0209 -4.8780 C 0 0 0 0 0 0 1.2001 9.3499 -5.0376 C 0 0 0 0 0 0 0.9882 9.8663 -6.3297 C 0 0 0 0 0 0 0.9303 10.1464 -3.9484 O 0 0 0 0 0 0 1.5115 9.6968 -2.7323 C 0 0 0 0 0 0 1.2288 8.1909 -2.5720 C 0 0 1 0 0 0 0.1517 8.0256 -2.6268 H 0 0 0 0 0 0 1.8643 7.4760 -3.6273 O 0 0 0 0 0 0 1.7921 7.6030 -1.2662 C 0 0 0 0 0 0 2.7186 5.4967 -0.3520 C 0 0 0 0 0 0 2.7080 3.9643 -0.4790 C 0 0 0 0 0 0 1.3127 3.3821 -0.1929 C 0 0 0 0 0 0 0.2856 4.0655 -1.1150 C 0 0 0 0 0 0 0.3390 5.5974 -0.9797 C 0 0 0 0 0 0 1.3151 1.8471 -0.3279 C 0 0 0 0 0 0 0.0254 1.1783 0.1849 C 0 0 0 0 0 0 0.1623 -0.2747 0.2403 N 0 0 0 0 0 0 -0.3721 -1.1305 -0.8071 C 0 0 0 0 0 0 -0.0276 -2.5361 -0.3066 C 0 0 0 0 0 0 0.6520 -2.2619 0.9433 N 0 0 0 0 0 0 0.7422 -0.9686 1.2301 C 0 0 0 0 0 0 1.2762 -0.4974 2.2274 O 0 0 0 0 0 0 1.1138 9.4830 -8.4529 H 0 0 0 0 0 0 1.9889 7.1715 -8.1776 H 0 0 0 0 0 0 2.3456 6.2363 -5.9068 H 0 0 0 0 0 0 0.6172 10.8738 -6.4540 H 0 0 0 0 0 0 1.0767 10.2614 -1.9071 H 0 0 0 0 0 0 2.5833 9.9016 -2.7375 H 0 0 0 0 0 0 1.2887 8.0290 -0.3964 H 0 0 0 0 0 0 2.8389 7.9039 -1.1928 H 0 0 0 0 0 0 2.5234 5.7879 0.6822 H 0 0 0 0 0 0 3.7166 5.8639 -0.5981 H 0 0 0 0 0 0 3.4350 3.5401 0.2167 H 0 0 0 0 0 0 3.0398 3.6693 -1.4762 H 0 0 0 0 0 0 1.0600 3.6191 0.8430 H 0 0 0 0 0 0 0.4617 3.7742 -2.1520 H 0 0 0 0 0 0 -0.7223 3.7246 -0.8732 H 0 0 0 0 0 0 0.0256 5.8907 0.0244 H 0 0 0 0 0 0 -0.3827 6.0328 -1.6711 H 0 0 0 0 0 0 2.1557 1.4535 0.2475 H 0 0 0 0 0 0 1.4983 1.5526 -1.3625 H 0 0 0 0 0 0 -0.8243 1.4315 -0.4488 H 0 0 0 0 0 0 -0.2153 1.5408 1.1865 H 0 0 0 0 0 0 -1.4496 -0.9932 -0.9097 H 0 0 0 0 0 0 0.1042 -0.9140 -1.7643 H 0 0 0 0 0 0 0.6307 -3.0670 -0.9959 H 0 0 0 0 0 0 -0.9203 -3.1397 -0.1352 H 0 0 0 0 0 0 1.0194 -2.9758 1.5534 H 0 0 0 0 0 0 1.7082 6.1167 -1.2505 N 0 3 0 0 0 0 1.9528 5.8291 -2.1917 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04605533 > 9_S_11_8_12_10 > 66.9091 > 6.80433e-05 > 1 > 9_S_11_8_12_10 > 9_S_11_8_12_10 > ZINC04605533-3813 $$$$ ZINC04605537 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.1295 -2.9579 -1.9515 C 0 0 0 0 0 0 -4.8514 -2.1264 -2.1136 C 0 0 0 0 0 0 -5.0279 -0.9717 -3.1173 C 0 0 0 0 0 0 -3.5914 0.3136 -4.6905 C 0 0 0 0 0 0 -3.0878 -0.7844 -5.6463 C 0 0 0 0 0 0 -2.8656 -0.2596 -7.0699 C 0 0 0 0 0 0 -3.5561 0.8360 -2.2331 C 0 0 2 0 0 0 -3.9137 0.4080 -1.2948 H 0 0 0 0 0 0 -4.3610 2.1483 -2.4390 C 0 0 0 0 0 0 -4.1217 3.1702 -1.3623 C 0 0 0 0 0 0 -4.8092 4.2273 -0.8261 C 0 0 0 0 0 0 -3.9571 4.7569 0.1297 N 0 0 0 0 0 0 -4.1669 5.5613 0.7062 H 0 0 0 0 0 0 -2.7885 4.0545 0.1767 C 0 0 0 0 0 0 -2.8477 3.0275 -0.7526 C 0 0 0 0 0 0 -1.7673 2.1296 -0.9047 C 0 0 0 0 0 0 -0.5950 2.2924 -0.1253 C 0 0 0 0 0 0 -0.5579 3.3494 0.8077 C 0 0 0 0 0 0 -1.6578 4.2157 0.9522 C 0 0 0 0 0 0 0.5726 1.4239 -0.2500 C 0 0 0 0 0 0 1.9189 1.6891 -0.1900 C 0 0 0 0 0 0 2.6049 0.4920 -0.3313 N 0 0 0 0 0 0 1.6558 -0.4309 -0.4361 C 0 0 0 0 0 0 0.3923 0.0739 -0.4109 O 0 0 0 0 0 0 -2.0494 1.1015 -1.9949 C 0 0 0 0 0 0 -6.9584 -2.3525 -1.5817 H 0 0 0 0 0 0 -6.4400 -3.4085 -2.8953 H 0 0 0 0 0 0 -5.9779 -3.7700 -1.2386 H 0 0 0 0 0 0 -4.0464 -2.7868 -2.4404 H 0 0 0 0 0 0 -4.5613 -1.7508 -1.1316 H 0 0 0 0 0 0 -5.8459 -0.3186 -2.8093 H 0 0 0 0 0 0 -5.3455 -1.4030 -4.0676 H 0 0 0 0 0 0 -4.5249 0.7462 -5.0566 H 0 0 0 0 0 0 -2.8591 1.1216 -4.7080 H 0 0 0 0 0 0 -2.1472 -1.1979 -5.2783 H 0 0 0 0 0 0 -3.7906 -1.6169 -5.6945 H 0 0 0 0 0 0 -3.7886 0.1271 -7.5044 H 0 0 0 0 0 0 -2.1247 0.5409 -7.0934 H 0 0 0 0 0 0 -2.5057 -1.0537 -7.7262 H 0 0 0 0 0 0 -4.1073 2.6090 -3.3937 H 0 0 0 0 0 0 -5.4281 1.9319 -2.4893 H 0 0 0 0 0 0 -5.7876 4.6424 -1.0356 H 0 0 0 0 0 0 0.3173 3.4987 1.4259 H 0 0 0 0 0 0 -1.6083 5.0159 1.6762 H 0 0 0 0 0 0 2.4357 2.6293 -0.0580 H 0 0 0 0 0 0 1.8415 -1.4886 -0.5538 H 0 0 0 0 0 0 -1.5590 1.4638 -2.8983 H 0 0 0 0 0 0 -1.5695 0.1600 -1.7380 H 0 0 0 0 0 0 -3.7721 -0.1899 -3.2996 N 0 3 0 0 0 0 -3.0258 -0.8579 -3.1653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 9 1 0 0 0 7 49 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04605537 > 7_S_49_9_25_8 > 62.5055 > 8.33702e-05 > 1 > 7_S_49_9_25_8 > 7_S_49_9_25_8 > ZINC04605537-3814 $$$$ ZINC04605546 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.3683 12.3286 0.8310 C 0 0 0 0 0 0 -4.0554 11.9314 0.2455 C 0 0 0 0 0 0 -3.2194 12.6874 -0.5365 C 0 0 0 0 0 0 -2.0330 11.9950 -0.9209 C 0 0 0 0 0 0 -1.9846 10.7102 -0.4443 C 0 0 0 0 0 0 -3.3879 10.3450 0.5342 S 0 0 0 0 0 0 -0.9134 9.7231 -0.6069 C 0 0 0 0 0 0 0.2478 10.1005 -0.7620 O 0 0 0 0 0 0 -1.2526 8.2702 -0.5893 C 0 0 0 0 0 0 -0.3687 7.3658 0.0392 C 0 0 0 0 0 0 -0.6473 5.9852 0.0517 C 0 0 0 0 0 0 -1.8060 5.4884 -0.5814 C 0 0 0 0 0 0 -2.6900 6.3864 -1.2145 C 0 0 0 0 0 0 -2.4110 7.7676 -1.2263 C 0 0 0 0 0 0 -2.1145 4.0033 -0.5677 C 0 0 0 0 0 0 -0.9328 3.2186 -0.4568 O 0 0 0 0 0 0 -1.1370 1.8236 -0.5825 C 0 0 1 0 0 0 -2.0771 1.5324 -0.1086 H 0 0 0 0 0 0 -1.1286 1.4288 -2.0899 C 0 0 0 0 0 0 -0.0403 -0.7123 -1.6303 C 0 0 0 0 0 0 -0.1078 -0.4107 -0.1078 C 0 0 0 0 0 0 0.0388 1.1102 0.1306 C 0 0 0 0 0 0 1.3660 1.5562 -0.5298 C 0 0 0 0 0 0 1.3106 1.2816 -2.0557 C 0 0 0 0 0 0 -6.1475 11.6181 0.5543 H 0 0 0 0 0 0 -5.3119 12.3608 1.9193 H 0 0 0 0 0 0 -5.6747 13.3150 0.4818 H 0 0 0 0 0 0 -3.4108 13.7077 -0.8382 H 0 0 0 0 0 0 -1.2624 12.4532 -1.5248 H 0 0 0 0 0 0 0.5280 7.7365 0.5178 H 0 0 0 0 0 0 0.0361 5.3116 0.5480 H 0 0 0 0 0 0 -3.5851 6.0232 -1.6987 H 0 0 0 0 0 0 -3.0901 8.4425 -1.7292 H 0 0 0 0 0 0 -2.6543 3.7483 -1.4810 H 0 0 0 0 0 0 -2.7787 3.7949 0.2725 H 0 0 0 0 0 0 -1.1041 2.3163 -2.7249 H 0 0 0 0 0 0 -2.0487 0.8995 -2.3430 H 0 0 0 0 0 0 0.8252 -1.3388 -1.8557 H 0 0 0 0 0 0 -0.9179 -1.2798 -1.9462 H 0 0 0 0 0 0 0.6759 -0.9566 0.4206 H 0 0 0 0 0 0 -1.0527 -0.7665 0.3073 H 0 0 0 0 0 0 0.0395 1.3404 1.1975 H 0 0 0 0 0 0 1.5502 2.6164 -0.3452 H 0 0 0 0 0 0 2.2067 1.0267 -0.0786 H 0 0 0 0 0 0 2.1753 0.6926 -2.3676 H 0 0 0 0 0 0 1.3632 2.2204 -2.6111 H 0 0 0 0 0 0 0.0482 0.5639 -2.3970 N 0 3 0 0 0 0 0.0534 0.3557 -3.3875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04605546 > 17_R_16_19_22_18 > 88.1788 > 0.000200591 > 1 > 17_R_16_19_22_18 > 17_R_16_19_22_18 > ZINC04605546-3815 $$$$ ZINC04606724 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -7.7622 1.8837 -9.1966 C 0 0 0 0 0 0 -6.5693 2.5733 -8.5443 C 0 0 0 0 0 0 -6.1996 3.6607 -8.9817 O 0 0 0 0 0 0 -5.9052 1.8865 -7.3972 C 0 0 0 0 0 0 -4.7815 2.4907 -6.7919 C 0 0 0 0 0 0 -4.1267 1.8737 -5.7089 C 0 0 0 0 0 0 -4.5822 0.6365 -5.2015 C 0 0 0 0 0 0 -5.7092 0.0331 -5.8044 C 0 0 0 0 0 0 -6.3633 0.6482 -6.8907 C 0 0 0 0 0 0 -3.9548 0.0438 -4.1550 N 0 0 0 0 0 0 -4.6797 -0.7049 -3.1300 C 0 0 0 0 0 0 -4.2302 -0.2943 -1.7167 C 0 0 0 0 0 0 -2.0593 0.4450 -2.6074 C 0 0 0 0 0 0 -2.4983 0.0286 -4.0200 C 0 0 0 0 0 0 -2.3155 -0.0711 -0.1810 C 0 0 0 0 0 0 -0.9693 -0.5889 0.0178 N 0 0 0 0 0 0 -0.6192 -1.9153 0.2524 C 0 0 0 0 0 0 -1.3589 -3.1101 0.3635 C 0 0 0 0 0 0 -0.6693 -4.3181 0.5880 C 0 0 0 0 0 0 0.7367 -4.3234 0.6978 C 0 0 0 0 0 0 1.4671 -3.1214 0.5906 C 0 0 0 0 0 0 0.8014 -1.9000 0.3712 C 0 0 0 0 0 0 1.2944 -0.6213 0.2271 N 0 0 0 0 0 0 0.1973 0.1044 0.0463 C 0 0 0 0 0 0 0.2179 1.8473 -0.2255 S 0 0 0 0 0 0 1.9271 2.2217 0.2649 C 0 0 0 0 0 0 2.2066 3.7080 0.2121 C 0 0 0 0 0 0 2.4288 4.4773 1.2888 C 0 0 0 0 0 0 -8.5699 1.7568 -8.4767 H 0 0 0 0 0 0 -8.1341 2.4865 -10.0253 H 0 0 0 0 0 0 -7.4724 0.9086 -9.5867 H 0 0 0 0 0 0 -4.4161 3.4402 -7.1602 H 0 0 0 0 0 0 -3.2822 2.3826 -5.2700 H 0 0 0 0 0 0 -6.0787 -0.9205 -5.4582 H 0 0 0 0 0 0 -7.2168 0.1499 -7.3267 H 0 0 0 0 0 0 -4.5207 -1.7725 -3.2927 H 0 0 0 0 0 0 -5.7550 -0.5366 -3.2165 H 0 0 0 0 0 0 -4.7178 -0.9395 -0.9840 H 0 0 0 0 0 0 -4.5643 0.7247 -1.5099 H 0 0 0 0 0 0 -2.2719 1.5043 -2.4501 H 0 0 0 0 0 0 -0.9779 0.3272 -2.5341 H 0 0 0 0 0 0 -2.1472 -0.9816 -4.2383 H 0 0 0 0 0 0 -2.0145 0.6654 -4.7622 H 0 0 0 0 0 0 -2.9667 -0.5655 0.5421 H 0 0 0 0 0 0 -2.3670 0.9969 0.0367 H 0 0 0 0 0 0 -2.4358 -3.1306 0.3067 H 0 0 0 0 0 0 -1.2118 -5.2510 0.6881 H 0 0 0 0 0 0 1.2601 -5.2552 0.8742 H 0 0 0 0 0 0 2.5443 -3.1287 0.6818 H 0 0 0 0 0 0 2.1002 1.8473 1.2751 H 0 0 0 0 0 0 2.6256 1.7043 -0.3942 H 0 0 0 0 0 0 2.2190 4.1593 -0.7701 H 0 0 0 0 0 0 2.4235 4.0671 2.2885 H 0 0 0 0 0 0 2.6218 5.5358 1.1854 H 0 0 0 0 0 0 -2.7530 -0.3690 -1.5717 N 0 3 0 0 0 0 -2.5137 -1.3296 -1.7707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 55 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 55 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04606724 > 42.1107 > 7.47897e-05 > 1 > ZINC04606724-3816 $$$$ ZINC04606815 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.5521 9.7289 -3.5047 C 0 0 0 0 0 0 -3.9640 10.6130 -2.3938 C 0 0 0 0 0 0 -5.0443 10.9920 -1.3725 C 0 0 0 0 0 0 -2.5803 9.7780 -1.5450 S 0 0 0 0 0 0 -1.2277 10.0979 -2.6404 C 0 0 0 0 0 0 -1.3599 10.5986 -3.8609 N 0 0 0 0 0 0 -0.0650 10.6394 -4.3294 C 0 0 0 0 0 0 0.4540 11.0734 -5.5636 C 0 0 0 0 0 0 1.8391 11.0013 -5.8200 C 0 0 0 0 0 0 2.7221 10.4939 -4.8445 C 0 0 0 0 0 0 2.2273 10.0452 -3.6039 C 0 0 0 0 0 0 0.8408 10.1168 -3.3602 C 0 0 0 0 0 0 0.0359 9.7461 -2.2860 N 0 0 0 0 0 0 0.4805 9.1404 -1.0392 C 0 0 0 0 0 0 1.4694 7.0653 -0.1449 C 0 0 0 0 0 0 1.7061 5.5511 -0.3476 C 0 0 0 0 0 0 0.4693 4.8096 -0.6200 N 0 0 0 0 0 0 -0.3536 5.4093 -1.6756 C 0 0 0 0 0 0 -0.5905 6.9217 -1.4712 C 0 0 0 0 0 0 0.2528 3.5472 -0.1560 C 0 0 0 0 0 0 -1.0407 2.9943 0.0128 C 0 0 0 0 0 0 -1.1865 1.6756 0.4968 C 0 0 0 0 0 0 -0.0371 0.9246 0.8040 C 0 0 0 0 0 0 1.2294 1.5066 0.6227 C 0 0 0 0 0 0 -5.3698 10.2408 -4.0142 H 0 0 0 0 0 0 -3.8100 9.4829 -4.2638 H 0 0 0 0 0 0 -4.9483 8.7949 -3.1061 H 0 0 0 0 0 0 -3.5932 11.5401 -2.8347 H 0 0 0 0 0 0 -4.6428 11.6448 -0.5966 H 0 0 0 0 0 0 -5.8659 11.5272 -1.8508 H 0 0 0 0 0 0 -5.4640 10.1121 -0.8843 H 0 0 0 0 0 0 -0.2163 11.4743 -6.3120 H 0 0 0 0 0 0 2.2274 11.3525 -6.7688 H 0 0 0 0 0 0 3.7849 10.4706 -5.0576 H 0 0 0 0 0 0 2.9325 9.6947 -2.8673 H 0 0 0 0 0 0 -0.2218 9.3479 -0.2299 H 0 0 0 0 0 0 1.4209 9.6191 -0.7584 H 0 0 0 0 0 0 0.9480 7.2267 0.8016 H 0 0 0 0 0 0 2.4325 7.5723 -0.0541 H 0 0 0 0 0 0 2.1923 5.1583 0.5478 H 0 0 0 0 0 0 2.4011 5.3826 -1.1724 H 0 0 0 0 0 0 0.1514 5.2415 -2.6290 H 0 0 0 0 0 0 -1.3166 4.9075 -1.7705 H 0 0 0 0 0 0 -1.2595 7.0774 -0.6219 H 0 0 0 0 0 0 -1.1118 7.3063 -2.3490 H 0 0 0 0 0 0 -1.9420 3.5519 -0.1974 H 0 0 0 0 0 0 -2.1685 1.2414 0.6351 H 0 0 0 0 0 0 -0.1267 -0.0913 1.1749 H 0 0 0 0 0 0 2.1593 0.9868 0.8322 H 0 0 0 0 0 0 0.6775 7.6743 -1.2474 N 0 3 0 0 0 0 1.2316 7.5939 -2.0913 H 0 0 0 0 0 0 1.3225 2.7767 0.1588 N 0 3 0 0 0 0 2.2706 3.1348 0.0305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 52 2 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC04606815 > 110.854 > 8.43799e-05 > 1 > ZINC04606815-3817 $$$$ ZINC04618336 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.5665 4.3045 -0.1797 C 0 0 0 0 0 0 6.2245 3.6814 0.0892 C 0 0 0 0 0 0 6.0632 2.3587 0.4122 C 0 0 0 0 0 0 4.3973 1.9770 0.7181 S 0 0 0 0 0 0 3.8749 3.6030 0.3155 C 0 0 0 0 0 0 4.9786 4.3894 0.0562 C 0 0 0 0 0 0 4.8549 5.8674 -0.1957 C 0 0 0 0 0 0 2.4472 5.5392 0.1814 C 0 0 0 0 0 0 2.5900 4.0825 0.3298 N 0 0 0 0 0 0 1.4463 3.3970 0.6076 C 0 0 0 0 0 0 0.4926 3.9630 1.1390 O 0 0 0 0 0 0 1.3240 1.9388 0.2682 C 0 0 0 0 0 0 0.8125 1.0370 1.2243 C 0 0 0 0 0 0 0.6705 -0.3279 0.9090 C 0 0 0 0 0 0 1.0149 -0.8146 -0.3668 C 0 0 0 0 0 0 1.5007 0.0962 -1.3371 C 0 0 0 0 0 0 1.6449 1.4627 -1.0237 C 0 0 0 0 0 0 0.8457 -2.1637 -0.5834 O 0 0 0 0 0 0 1.1477 -2.6833 -1.8701 C 0 0 0 0 0 0 3.2880 7.6963 -0.7555 C 0 0 0 0 0 0 2.0527 8.0622 -1.5619 C 0 0 0 0 0 0 0.8417 8.4229 -0.9323 C 0 0 0 0 0 0 -0.2657 8.7430 -1.7326 C 0 0 0 0 0 0 -0.1277 8.7101 -3.1309 C 0 0 0 0 0 0 1.0312 8.3809 -3.7343 N 0 0 0 0 0 0 2.0943 8.0898 -2.9715 C 0 0 0 0 0 0 7.1103 1.2995 0.5425 C 0 0 0 0 0 0 7.6498 5.2985 0.2594 H 0 0 0 0 0 0 8.3812 3.7134 0.2404 H 0 0 0 0 0 0 7.7546 4.3923 -1.2501 H 0 0 0 0 0 0 5.5700 6.1887 -0.9547 H 0 0 0 0 0 0 5.0994 6.4115 0.7185 H 0 0 0 0 0 0 1.4791 5.7647 -0.2728 H 0 0 0 0 0 0 2.4245 5.9776 1.1817 H 0 0 0 0 0 0 0.5281 1.3884 2.2065 H 0 0 0 0 0 0 0.2861 -1.0130 1.6513 H 0 0 0 0 0 0 1.7650 -0.2317 -2.3309 H 0 0 0 0 0 0 2.0078 2.1385 -1.7830 H 0 0 0 0 0 0 0.5253 -2.2267 -2.6408 H 0 0 0 0 0 0 2.1994 -2.5401 -2.1211 H 0 0 0 0 0 0 0.9501 -3.7552 -1.8801 H 0 0 0 0 0 0 3.2354 8.1533 0.2349 H 0 0 0 0 0 0 4.1511 8.1450 -1.2520 H 0 0 0 0 0 0 0.7528 8.4461 0.1446 H 0 0 0 0 0 0 -1.2138 9.0182 -1.2904 H 0 0 0 0 0 0 -0.9609 8.9495 -3.7754 H 0 0 0 0 0 0 3.0020 7.8384 -3.5005 H 0 0 0 0 0 0 7.7511 1.4885 1.4042 H 0 0 0 0 0 0 6.6622 0.3137 0.6740 H 0 0 0 0 0 0 7.7401 1.2583 -0.3466 H 0 0 0 0 0 0 3.4839 6.2257 -0.6365 N 0 3 1 0 0 0 3.3949 5.8371 -1.5651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04618336 > 51_S_8_7_20_52 > 11.9264 > 7.70064e-05 > 1 > 51_S_8_7_20_52 > 51_S_8_7_20_52 > ZINC04618336-3818 $$$$ ZINC04618422 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -1.8901 -1.9087 2.9085 C 0 0 0 0 0 0 -1.8581 -1.4804 1.4316 C 0 0 0 0 0 0 -0.4671 -1.3524 -0.6027 C 0 0 0 0 0 0 -0.6369 -2.7693 -1.1778 C 0 0 0 0 0 0 0.2648 -0.2333 1.5882 C 0 0 0 0 0 0 1.4761 0.4078 0.8615 C 0 0 0 0 0 0 1.1382 1.3799 -0.1768 N 0 0 0 0 0 0 2.0392 2.0100 -1.0014 C 0 0 0 0 0 0 3.4256 1.8961 -1.0850 C 0 0 0 0 0 0 4.0608 2.6996 -2.0598 C 0 0 0 0 0 0 3.3288 3.5693 -2.9016 C 0 0 0 0 0 0 1.9230 3.6786 -2.8088 C 0 0 0 0 0 0 1.3193 2.8827 -1.8457 C 0 0 0 0 0 0 0.0292 2.7202 -1.4777 N 0 0 0 0 0 0 -0.0876 1.8543 -0.4726 C 0 0 0 0 0 0 -1.3302 1.7162 -0.1136 N 0 0 0 0 0 0 -2.0335 2.6047 -0.9770 C 0 0 0 0 0 0 -1.1779 3.2447 -1.8594 C 0 0 0 0 0 0 -3.4957 2.7652 -0.8598 C 0 0 0 0 0 0 -4.2241 3.4392 -1.8756 C 0 0 0 0 0 0 -5.6263 3.5996 -1.7854 C 0 0 0 0 0 0 -6.2707 3.0707 -0.6569 C 0 0 0 0 0 0 -5.5722 2.4171 0.3359 C 0 0 0 0 0 0 -4.1808 2.2486 0.2671 C 0 0 0 0 0 0 -6.4321 2.0090 1.3044 O 0 0 0 0 0 0 -7.7054 2.4448 0.8963 C 0 0 0 0 0 0 -7.5894 3.0952 -0.3436 O 0 0 0 0 0 0 -1.3559 -2.8454 3.0717 H 0 0 0 0 0 0 -1.4653 -1.1529 3.5700 H 0 0 0 0 0 0 -2.9198 -2.0649 3.2342 H 0 0 0 0 0 0 -2.4016 -0.5422 1.2982 H 0 0 0 0 0 0 -2.4150 -2.2240 0.8624 H 0 0 0 0 0 0 -1.2458 -0.7006 -1.0009 H 0 0 0 0 0 0 0.4734 -0.9876 -1.0077 H 0 0 0 0 0 0 0.1364 -3.4487 -0.8173 H 0 0 0 0 0 0 -1.6078 -3.2079 -0.9487 H 0 0 0 0 0 0 -0.5579 -2.7439 -2.2660 H 0 0 0 0 0 0 0.6443 -0.6655 2.5149 H 0 0 0 0 0 0 -0.4157 0.5489 1.9273 H 0 0 0 0 0 0 2.1363 -0.3535 0.4448 H 0 0 0 0 0 0 2.0701 0.9453 1.6026 H 0 0 0 0 0 0 3.9942 1.2390 -0.4442 H 0 0 0 0 0 0 5.1371 2.6508 -2.1635 H 0 0 0 0 0 0 3.8557 4.1673 -3.6321 H 0 0 0 0 0 0 1.3496 4.3383 -3.4414 H 0 0 0 0 0 0 -1.3022 3.9801 -2.6455 H 0 0 0 0 0 0 -3.7011 3.8326 -2.7332 H 0 0 0 0 0 0 -6.1848 4.1111 -2.5555 H 0 0 0 0 0 0 -3.6465 1.7468 1.0569 H 0 0 0 0 0 0 -8.3769 1.5903 0.8008 H 0 0 0 0 0 0 -8.1114 3.1378 1.6350 H 0 0 0 0 0 0 -0.4754 -1.3408 0.8924 N 0 3 0 0 0 0 0.0221 -2.1810 1.1454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 52 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04618422 > 59.4504 > 0.000101757 > 1 > ZINC04618422-3819 $$$$ ZINC04618531 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 9.7488 -0.5572 0.3145 C 0 0 0 0 0 0 8.3404 -1.0042 0.0185 C 0 0 0 0 0 0 8.0034 -2.3311 -0.0754 C 0 0 0 0 0 0 6.3305 -2.5396 -0.4733 S 0 0 0 0 0 0 6.0523 -0.8235 -0.4873 C 0 0 0 0 0 0 7.2236 -0.1233 -0.2224 C 0 0 0 0 0 0 7.3815 1.3942 -0.2045 C 0 0 1 0 0 0 8.4414 1.6310 -0.2907 H 0 0 0 0 0 0 6.7548 2.0330 -1.4480 C 0 0 0 0 0 0 7.2607 1.7480 -2.7307 C 0 0 0 0 0 0 6.6421 2.3325 -3.8497 C 0 0 0 0 0 0 5.5441 3.1816 -3.6393 C 0 0 0 0 0 0 5.1109 3.4208 -2.3268 C 0 0 0 0 0 0 5.7067 2.8638 -1.2508 N 0 0 0 0 0 0 7.4446 3.4302 1.2440 C 0 0 0 0 0 0 6.7448 4.1477 2.4101 C 0 0 0 0 0 0 6.9013 3.3554 3.7129 C 0 0 0 0 0 0 6.3975 1.9212 3.5141 C 0 0 0 0 0 0 7.0805 1.2410 2.3128 C 0 0 0 0 0 0 4.7975 -0.4054 -0.7914 N 0 0 0 0 0 0 4.0152 0.4159 -0.0780 C 0 0 0 0 0 0 4.3932 0.9903 0.9447 O 0 0 0 0 0 0 2.6238 0.5973 -0.6031 C 0 0 0 0 0 0 1.5499 0.7631 0.2986 C 0 0 0 0 0 0 0.2395 0.9546 -0.1816 C 0 0 0 0 0 0 -0.0040 0.9934 -1.5674 C 0 0 0 0 0 0 1.0632 0.8476 -2.4738 C 0 0 0 0 0 0 2.3741 0.6550 -1.9950 C 0 0 0 0 0 0 8.8797 -3.5307 0.0988 C 0 0 0 0 0 0 10.2323 -0.1613 -0.5794 H 0 0 0 0 0 0 9.7856 0.2113 1.0849 H 0 0 0 0 0 0 10.3749 -1.3753 0.6721 H 0 0 0 0 0 0 8.0980 1.0775 -2.8695 H 0 0 0 0 0 0 6.9988 2.1300 -4.8497 H 0 0 0 0 0 0 5.0396 3.6484 -4.4740 H 0 0 0 0 0 0 4.2704 4.0708 -2.1327 H 0 0 0 0 0 0 8.5191 3.3887 1.4307 H 0 0 0 0 0 0 7.3203 4.0326 0.3442 H 0 0 0 0 0 0 5.6855 4.2829 2.1817 H 0 0 0 0 0 0 7.1580 5.1502 2.5349 H 0 0 0 0 0 0 6.3468 3.8407 4.5183 H 0 0 0 0 0 0 7.9476 3.3456 4.0234 H 0 0 0 0 0 0 5.3156 1.9302 3.3671 H 0 0 0 0 0 0 6.5707 1.3384 4.4204 H 0 0 0 0 0 0 6.6383 0.2493 2.2125 H 0 0 0 0 0 0 8.1399 1.0937 2.5244 H 0 0 0 0 0 0 4.3056 -0.9278 -1.5036 H 0 0 0 0 0 0 1.7275 0.7402 1.3650 H 0 0 0 0 0 0 -0.5802 1.0739 0.5131 H 0 0 0 0 0 0 -1.0100 1.1414 -1.9348 H 0 0 0 0 0 0 0.8729 0.8889 -3.5372 H 0 0 0 0 0 0 3.1809 0.5665 -2.7085 H 0 0 0 0 0 0 8.3344 -4.4531 -0.1052 H 0 0 0 0 0 0 9.7312 -3.4963 -0.5813 H 0 0 0 0 0 0 9.2603 -3.5929 1.1186 H 0 0 0 0 0 0 6.9184 2.0449 1.0630 N 0 3 0 0 0 0 5.9137 2.1127 0.8981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 56 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04618531 > 7_S_56_9_6_8 > -13.2831 > 9.62981e-05 > 1 > 7_S_56_9_6_8 > 7_S_56_9_6_8 > ZINC04618531-3820 $$$$ ZINC04618532 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 9.8439 -0.5119 0.1534 C 0 0 0 0 0 0 8.4400 -1.0284 -0.0325 C 0 0 0 0 0 0 8.1590 -2.3716 -0.0490 C 0 0 0 0 0 0 6.4768 -2.6679 -0.3248 S 0 0 0 0 0 0 6.1182 -0.9674 -0.3825 C 0 0 0 0 0 0 7.2702 -0.2044 -0.2272 C 0 0 0 0 0 0 7.3701 1.3167 -0.2694 C 0 0 1 0 0 0 8.4233 1.5917 -0.2279 H 0 0 0 0 0 0 6.9306 1.8791 -1.6269 C 0 0 0 0 0 0 7.8654 1.9758 -2.6802 C 0 0 0 0 0 0 7.4487 2.4802 -3.9228 C 0 0 0 0 0 0 6.1078 2.8663 -4.0825 C 0 0 0 0 0 0 5.2077 2.7748 -3.0853 N 0 0 0 0 0 0 5.6062 2.2804 -1.9036 C 0 0 0 0 0 0 6.8868 3.4820 0.9196 C 0 0 0 0 0 0 6.1447 4.1047 2.1148 C 0 0 0 0 0 0 6.6953 3.5767 3.4440 C 0 0 0 0 0 0 6.6478 2.0450 3.4536 C 0 0 0 0 0 0 7.3722 1.4545 2.2306 C 0 0 0 0 0 0 4.8224 -0.6343 -0.6052 N 0 0 0 0 0 0 4.0183 0.0504 0.2177 C 0 0 0 0 0 0 4.4437 0.8457 1.0583 O 0 0 0 0 0 0 2.5549 -0.0490 -0.0883 C 0 0 0 0 0 0 1.9819 -1.2729 -0.5088 C 0 0 0 0 0 0 0.6025 -1.3542 -0.7834 C 0 0 0 0 0 0 -0.2150 -0.2186 -0.6321 C 0 0 0 0 0 0 0.3443 0.9979 -0.1984 C 0 0 0 0 0 0 1.7230 1.0809 0.0778 C 0 0 0 0 0 0 9.0966 -3.5255 0.1154 C 0 0 0 0 0 0 10.1824 0.0436 -0.7218 H 0 0 0 0 0 0 9.9244 0.1400 1.0225 H 0 0 0 0 0 0 10.5664 -1.3143 0.3044 H 0 0 0 0 0 0 8.8917 1.6654 -2.5458 H 0 0 0 0 0 0 8.1388 2.5666 -4.7509 H 0 0 0 0 0 0 5.7526 3.2587 -5.0242 H 0 0 0 0 0 0 4.8449 2.2540 -1.1417 H 0 0 0 0 0 0 7.9310 3.7998 0.9225 H 0 0 0 0 0 0 6.4483 3.8884 0.0095 H 0 0 0 0 0 0 5.0770 3.8868 2.0450 H 0 0 0 0 0 0 6.2336 5.1923 2.0845 H 0 0 0 0 0 0 6.1155 3.9768 4.2780 H 0 0 0 0 0 0 7.7205 3.9218 3.5898 H 0 0 0 0 0 0 5.6089 1.7088 3.4683 H 0 0 0 0 0 0 7.0982 1.6666 4.3730 H 0 0 0 0 0 0 7.2661 0.3701 2.2785 H 0 0 0 0 0 0 8.4400 1.6699 2.2912 H 0 0 0 0 0 0 4.3222 -1.2170 -1.2637 H 0 0 0 0 0 0 2.5832 -2.1648 -0.6127 H 0 0 0 0 0 0 0.1662 -2.2899 -1.1045 H 0 0 0 0 0 0 -1.2738 -0.2825 -0.8415 H 0 0 0 0 0 0 -0.2876 1.8664 -0.0752 H 0 0 0 0 0 0 2.1375 2.0200 0.4153 H 0 0 0 0 0 0 8.5682 -4.4779 0.0554 H 0 0 0 0 0 0 9.8589 -3.5244 -0.6642 H 0 0 0 0 0 0 9.5981 -3.4891 1.0828 H 0 0 0 0 0 0 6.8192 1.9904 0.9504 N 0 3 0 0 0 0 5.8323 1.7197 0.9827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 56 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04618532 > 7_R_56_6_9_8 > 8.17547 > 5.7934e-05 > 1 > 7_R_56_6_9_8 > 7_R_56_6_9_8 > ZINC04618532-3821 $$$$ ZINC04618533 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 4.1805 7.7067 1.6984 C 0 0 0 0 0 0 2.9174 7.5964 1.0573 O 0 0 0 0 0 0 2.1269 6.5103 1.3574 C 0 0 0 0 0 0 0.8613 6.4564 0.7434 C 0 0 0 0 0 0 -0.0133 5.3812 0.9885 C 0 0 0 0 0 0 0.3618 4.3334 1.8551 C 0 0 0 0 0 0 1.6282 4.3860 2.4739 C 0 0 0 0 0 0 2.5056 5.4609 2.2296 C 0 0 0 0 0 0 -0.5526 3.2102 2.1076 C 0 0 0 0 0 0 -1.2813 2.8250 3.3028 C 0 0 0 0 0 0 -1.9542 1.7154 2.9392 N 0 0 0 0 0 0 -2.7927 0.8605 3.5348 C 0 0 0 0 0 0 -3.3725 0.7197 4.7936 C 0 0 0 0 0 0 -4.2306 -0.3872 4.9819 C 0 0 0 0 0 0 -4.4940 -1.3136 3.9502 C 0 0 0 0 0 0 -3.8976 -1.1540 2.6854 C 0 0 0 0 0 0 -3.0389 -0.0605 2.4674 C 0 0 0 0 0 0 -2.3423 0.2915 1.2959 N 0 0 0 0 0 0 -1.6974 1.3803 1.6501 C 0 0 0 0 0 0 -0.8538 2.2888 1.1295 N 0 0 0 0 0 0 -0.3094 2.1906 -0.2170 C 0 0 0 0 0 0 -1.4142 2.3084 -1.2832 C 0 0 0 0 0 0 -0.9667 1.8103 -2.6661 C 0 0 0 0 0 0 -2.8398 2.8737 -3.9421 C 0 0 0 0 0 0 -3.4969 2.5817 -5.2885 C 0 0 0 0 0 0 -2.4707 1.6926 -5.9849 C 0 0 0 0 0 0 -1.7938 0.9167 -4.8464 C 0 0 0 0 0 0 4.8357 6.8754 1.4348 H 0 0 0 0 0 0 4.6693 8.6257 1.3747 H 0 0 0 0 0 0 4.0752 7.7549 2.7831 H 0 0 0 0 0 0 0.5621 7.2556 0.0804 H 0 0 0 0 0 0 -0.9808 5.3649 0.5082 H 0 0 0 0 0 0 1.9434 3.5919 3.1361 H 0 0 0 0 0 0 3.4668 5.4566 2.7216 H 0 0 0 0 0 0 -1.3544 3.2388 4.3008 H 0 0 0 0 0 0 -3.1856 1.4130 5.5999 H 0 0 0 0 0 0 -4.6977 -0.5300 5.9458 H 0 0 0 0 0 0 -5.1535 -2.1495 4.1320 H 0 0 0 0 0 0 -4.0911 -1.8597 1.8925 H 0 0 0 0 0 0 0.1783 1.2164 -0.2855 H 0 0 0 0 0 0 0.4710 2.9348 -0.3761 H 0 0 0 0 0 0 -2.2768 1.7175 -0.9725 H 0 0 0 0 0 0 -1.7587 3.3423 -1.3314 H 0 0 0 0 0 0 -0.2264 2.4861 -3.0983 H 0 0 0 0 0 0 -0.4759 0.8420 -2.5486 H 0 0 0 0 0 0 -3.5657 3.1593 -3.1786 H 0 0 0 0 0 0 -2.1327 3.6982 -4.0550 H 0 0 0 0 0 0 -3.7278 3.4865 -5.8539 H 0 0 0 0 0 0 -4.4308 2.0350 -5.1436 H 0 0 0 0 0 0 -1.7342 2.3146 -6.4975 H 0 0 0 0 0 0 -2.9201 1.0383 -6.7342 H 0 0 0 0 0 0 -0.7183 0.8437 -5.0211 H 0 0 0 0 0 0 -2.1817 -0.1018 -4.7862 H 0 0 0 0 0 0 -2.1182 1.6305 -3.5850 N 0 3 0 0 0 0 -2.7838 1.0410 -3.1003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04618533 > 85.8033 > 6.85764e-05 > 1 > ZINC04618533-3822 $$$$ ZINC04618548 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.3803 12.0145 -0.0411 C 0 0 0 0 0 0 -1.7891 12.0470 -0.1026 C 0 0 0 0 0 0 -2.5256 10.8453 -0.1059 C 0 0 0 0 0 0 -1.8338 9.6189 -0.0495 C 0 0 0 0 0 0 -0.4131 9.5680 0.0109 C 0 0 0 0 0 0 0.3034 10.7816 0.0159 C 0 0 0 0 0 0 0.0287 8.2633 0.0679 N 0 0 0 0 0 0 -1.0966 7.5473 0.0303 C 0 0 0 0 0 0 -2.2390 8.2857 -0.0266 N 0 0 0 0 0 0 -3.6146 7.8139 -0.0497 C 0 0 0 0 0 0 -4.1075 7.5137 1.3789 C 0 0 0 0 0 0 -6.5495 7.8889 1.0979 C 0 0 0 0 0 0 -7.9224 7.1966 1.0283 C 0 0 0 0 0 0 -8.2264 6.4354 2.3253 C 0 0 0 0 0 0 -7.0848 5.4623 2.6474 C 0 0 0 0 0 0 -5.7293 6.1901 2.6849 C 0 0 0 0 0 0 -1.2780 6.2001 0.0605 N 0 0 0 0 0 0 -0.2624 5.4284 0.0665 C 0 0 0 0 0 0 -0.3285 3.9507 0.0788 C 0 0 0 0 0 0 -1.5576 3.2643 -0.0478 C 0 0 0 0 0 0 -1.5937 1.8569 -0.0359 C 0 0 0 0 0 0 -0.4003 1.1233 0.1044 C 0 0 0 0 0 0 0.8411 1.7877 0.2314 C 0 0 0 0 0 0 0.8615 3.2024 0.2153 C 0 0 0 0 0 0 2.0945 1.0194 0.3796 N 0 3 0 0 0 0 2.0237 -0.2046 0.3886 O 0 0 0 0 0 0 3.1429 1.6458 0.4914 O 0 5 0 0 0 0 0.1810 12.9401 -0.0413 H 0 0 0 0 0 0 -2.2979 13.0017 -0.1524 H 0 0 0 0 0 0 -3.6009 10.8824 -0.1633 H 0 0 0 0 0 0 1.3822 10.7559 0.0611 H 0 0 0 0 0 0 -4.2237 8.5758 -0.5355 H 0 0 0 0 0 0 -3.6711 6.9285 -0.6851 H 0 0 0 0 0 0 -3.4027 6.8185 1.8394 H 0 0 0 0 0 0 -4.0815 8.4175 1.9912 H 0 0 0 0 0 0 -6.5683 8.6738 1.8570 H 0 0 0 0 0 0 -6.3613 8.3837 0.1448 H 0 0 0 0 0 0 -7.9553 6.5100 0.1804 H 0 0 0 0 0 0 -8.7036 7.9371 0.8450 H 0 0 0 0 0 0 -9.1700 5.8939 2.2335 H 0 0 0 0 0 0 -8.3591 7.1399 3.1487 H 0 0 0 0 0 0 -7.0620 4.6609 1.9067 H 0 0 0 0 0 0 -7.2739 4.9782 3.6076 H 0 0 0 0 0 0 -4.9407 5.4588 2.8722 H 0 0 0 0 0 0 -5.7068 6.8940 3.5196 H 0 0 0 0 0 0 0.7523 5.8395 0.0647 H 0 0 0 0 0 0 -2.4796 3.8137 -0.1661 H 0 0 0 0 0 0 -2.5341 1.3340 -0.1395 H 0 0 0 0 0 0 -0.4369 0.0424 0.1110 H 0 0 0 0 0 0 1.8091 3.7153 0.3104 H 0 0 0 0 0 0 -5.4668 6.9130 1.4095 N 0 3 0 0 0 0 -5.4842 6.2100 0.6836 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 51 52 1 0 0 0 M CHG 3 25 1 27 -1 51 1 M END > ZINC04618548 > 49.7279 > 0.000127861 > 1 > ZINC04618548-3823 $$$$ ZINC04619040 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 8.5430 5.2760 -5.0407 C 0 0 0 0 0 0 8.6149 4.1796 -4.2703 C 0 0 0 0 0 0 7.5854 3.7974 -3.2212 C 0 0 2 0 0 0 6.8236 4.5804 -3.2354 H 0 0 0 0 0 0 8.1934 3.7409 -1.7886 C 0 0 0 0 0 0 8.2209 1.3170 -1.7106 C 0 0 0 0 0 0 7.8326 1.2819 -3.2124 C 0 0 0 0 0 0 6.8747 2.4533 -3.5298 C 0 0 1 0 0 0 6.5348 2.4138 -4.5671 H 0 0 0 0 0 0 5.6789 2.3228 -2.5586 C 0 0 0 0 0 0 6.1644 2.5613 -1.0973 C 0 0 1 0 0 0 5.8665 3.5733 -0.8141 H 0 0 0 0 0 0 5.5123 1.6081 -0.0604 C 0 0 1 0 0 0 5.6653 0.5911 -0.4123 H 0 0 0 0 0 0 6.1230 1.8164 1.3230 C 0 0 0 0 0 0 5.8962 3.0490 1.9696 C 0 0 0 0 0 0 6.5198 3.3025 3.1987 C 0 0 0 0 0 0 7.3712 2.4346 3.7614 N 0 0 0 0 0 0 7.5848 1.2377 3.1878 C 0 0 0 0 0 0 6.9752 0.8693 1.9524 C 0 0 0 0 0 0 7.2271 -0.4182 1.4106 C 0 0 0 0 0 0 8.1025 -1.3074 2.0598 C 0 0 0 0 0 0 8.7287 -0.9304 3.2584 C 0 0 0 0 0 0 8.4637 0.3348 3.8095 C 0 0 0 0 0 0 4.1295 1.8994 -0.0479 O 0 0 0 0 0 0 3.2546 0.9194 0.2225 C 0 0 0 0 0 0 3.5714 -0.2525 0.4253 O 0 0 0 0 0 0 1.8745 1.3914 0.2329 C 0 0 0 0 0 0 0.7072 0.7174 0.4693 C 0 0 0 0 0 0 -0.3442 1.6690 0.3512 C 0 0 0 0 0 0 0.2560 2.8582 0.0503 C 0 0 0 0 0 0 1.6077 2.7069 -0.0266 O 0 0 0 0 0 0 7.7243 5.9779 -4.9635 H 0 0 0 0 0 0 9.3097 5.4924 -5.7725 H 0 0 0 0 0 0 9.4591 3.5162 -4.3992 H 0 0 0 0 0 0 7.9514 4.6535 -1.2408 H 0 0 0 0 0 0 9.2840 3.6938 -1.8221 H 0 0 0 0 0 0 9.3072 1.2985 -1.6029 H 0 0 0 0 0 0 7.8591 0.4208 -1.2082 H 0 0 0 0 0 0 7.3614 0.3281 -3.4575 H 0 0 0 0 0 0 8.7246 1.3359 -3.8384 H 0 0 0 0 0 0 5.2228 1.3366 -2.6677 H 0 0 0 0 0 0 4.8933 3.0375 -2.8129 H 0 0 0 0 0 0 5.2260 3.7940 1.5586 H 0 0 0 0 0 0 6.3581 4.2331 3.7248 H 0 0 0 0 0 0 6.7418 -0.7951 0.5254 H 0 0 0 0 0 0 8.2802 -2.2970 1.6560 H 0 0 0 0 0 0 9.3939 -1.6156 3.7672 H 0 0 0 0 0 0 8.9274 0.6210 4.7427 H 0 0 0 0 0 0 0.6247 -0.3354 0.7011 H 0 0 0 0 0 0 -1.4060 1.5048 0.4725 H 0 0 0 0 0 0 -0.1137 3.8580 -0.1315 H 0 0 0 0 0 0 7.6658 2.5458 -1.0675 N 0 3 2 0 0 0 7.9795 2.5894 -0.1042 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04619040 > 3_S_5_8_2_4 > 8_S_3_10_7_9 > 11_S_53_13_10_12 > 13_R_25_11_15_14 > 53_S_11_5_6_54 > 41.8814 > 6.48857e-05 > 1 > 3_S_5_8_2_4 > 8_S_3_10_7_9 > 11_S_53_13_10_12 > 13_R_25_11_15_14 > 53_S_11_5_6_54 > 3_S_5_8_2_4 > 8_S_3_10_7_9 > 11_S_53_13_10_12 > 13_R_25_11_15_14 > 53_S_11_5_6_54 > ZINC04619040-3824 $$$$ ZINC04619140 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.1736 -3.3471 -0.1243 C 0 0 0 0 0 0 -0.3403 -2.1016 -0.0545 C 0 0 0 0 0 0 1.0270 -1.9717 -0.0365 C 0 0 0 0 0 0 1.3391 -0.5797 0.0880 C 0 0 0 0 0 0 2.5289 0.1817 0.1804 C 0 0 0 0 0 0 2.5125 1.5878 0.2481 C 0 0 0 0 0 0 1.2694 2.2645 0.2276 C 0 0 0 0 0 0 0.0694 1.5349 0.1434 C 0 0 0 0 0 0 0.1040 0.1290 0.0786 C 0 0 0 0 0 0 -0.9065 -0.8249 -0.0199 N 0 0 0 0 0 0 -2.3321 -0.5314 -0.0898 C 0 0 0 0 0 0 -2.8539 -0.7045 -1.5069 C 0 0 0 0 0 0 -2.3468 0.0974 -2.5522 C 0 0 0 0 0 0 -2.8288 -0.0617 -3.8659 C 0 0 0 0 0 0 -3.8207 -1.0228 -4.1404 C 0 0 0 0 0 0 -4.3318 -1.8228 -3.1003 C 0 0 0 0 0 0 -3.8512 -1.6631 -1.7861 C 0 0 0 0 0 0 3.7357 2.2134 0.3229 O 0 0 0 0 0 0 3.7577 3.6191 0.5301 C 0 0 0 0 0 0 2.0816 -3.0166 -0.1137 C 0 0 0 0 0 0 2.9454 -3.1125 0.7527 O 0 0 0 0 0 0 2.0805 -3.8189 -1.2083 N 0 0 0 0 0 0 1.4693 -3.4683 -2.4985 C 0 0 0 0 0 0 2.5658 -2.9674 -3.4605 C 0 0 0 0 0 0 4.2097 -4.4114 -2.2729 C 0 0 0 0 0 0 3.0728 -4.8898 -1.3518 C 0 0 0 0 0 0 4.7649 -3.4482 -4.4770 C 0 0 0 0 0 0 -1.9596 -3.3381 0.6311 H 0 0 0 0 0 0 -1.6460 -3.4460 -1.1018 H 0 0 0 0 0 0 -0.5762 -4.2415 0.0506 H 0 0 0 0 0 0 3.4823 -0.3227 0.2166 H 0 0 0 0 0 0 1.2112 3.3421 0.2774 H 0 0 0 0 0 0 -0.8719 2.0625 0.1317 H 0 0 0 0 0 0 -2.8668 -1.1765 0.6077 H 0 0 0 0 0 0 -2.5185 0.4904 0.2405 H 0 0 0 0 0 0 -1.5910 0.8421 -2.3469 H 0 0 0 0 0 0 -2.4467 0.5616 -4.6615 H 0 0 0 0 0 0 -4.1992 -1.1381 -5.1461 H 0 0 0 0 0 0 -5.1017 -2.5520 -3.3093 H 0 0 0 0 0 0 -4.2568 -2.2764 -0.9942 H 0 0 0 0 0 0 4.7907 3.9521 0.6309 H 0 0 0 0 0 0 3.3208 4.1534 -0.3145 H 0 0 0 0 0 0 3.2320 3.8966 1.4449 H 0 0 0 0 0 0 0.9747 -4.3515 -2.9059 H 0 0 0 0 0 0 0.6857 -2.7139 -2.4287 H 0 0 0 0 0 0 2.9519 -2.0116 -3.0988 H 0 0 0 0 0 0 2.1314 -2.7739 -4.4431 H 0 0 0 0 0 0 4.7564 -3.6025 -1.7825 H 0 0 0 0 0 0 4.9248 -5.2219 -2.4257 H 0 0 0 0 0 0 3.4774 -5.2140 -0.3896 H 0 0 0 0 0 0 2.5862 -5.7737 -1.7669 H 0 0 0 0 0 0 5.5320 -4.2110 -4.6214 H 0 0 0 0 0 0 4.3709 -3.1896 -5.4614 H 0 0 0 0 0 0 5.2472 -2.5603 -4.0636 H 0 0 0 0 0 0 3.6875 -3.9401 -3.5855 N 0 3 0 0 0 0 3.2979 -4.7572 -4.0367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 55 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04619140 > 61.123 > 7.83676e-05 > 1 > ZINC04619140-3825 $$$$ ZINC04619147 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.7100 0.7407 2.7928 C 0 0 0 0 0 0 -3.4958 1.2046 3.5411 C 0 0 0 0 0 0 -2.1779 1.1946 3.1555 C 0 0 0 0 0 0 -1.3956 1.7051 4.2477 C 0 0 0 0 0 0 -0.0153 1.9076 4.4981 C 0 0 0 0 0 0 0.4337 2.4973 5.6925 C 0 0 0 0 0 0 -0.4871 2.8883 6.6822 C 0 0 0 0 0 0 -1.8615 2.6798 6.4710 C 0 0 0 0 0 0 -2.3087 2.0890 5.2729 C 0 0 0 0 0 0 -3.5821 1.7606 4.8194 N 0 0 0 0 0 0 -4.8115 1.9792 5.5672 C 0 0 0 0 0 0 -5.4494 3.2869 5.2303 C 0 0 0 0 0 0 -6.6684 3.6364 4.7187 C 0 0 0 0 0 0 -6.6772 5.0567 4.6374 C 0 0 0 0 0 0 -5.4620 5.4688 5.1054 C 0 0 0 0 0 0 -4.6997 4.4010 5.4660 O 0 0 0 0 0 0 1.7694 2.6893 5.8687 O 0 0 0 0 0 0 -1.5842 0.6903 1.8847 C 0 0 0 0 0 0 -1.9184 -0.3955 1.4189 O 0 0 0 0 0 0 -0.6809 1.4816 1.2522 N 0 0 0 0 0 0 0.1291 0.9660 0.1411 C 0 0 0 0 0 0 -0.3388 1.5788 -1.1887 C 0 0 0 0 0 0 -1.0739 3.6004 0.0396 C 0 0 0 0 0 0 -0.6266 2.9481 1.3629 C 0 0 0 0 0 0 -0.7505 3.6851 -2.4073 C 0 0 0 0 0 0 -5.1451 -0.1378 3.2703 H 0 0 0 0 0 0 -5.4723 1.5193 2.7581 H 0 0 0 0 0 0 -4.4743 0.4679 1.7646 H 0 0 0 0 0 0 0.7189 1.6070 3.7679 H 0 0 0 0 0 0 -0.1546 3.3451 7.6040 H 0 0 0 0 0 0 -2.5722 2.9791 7.2266 H 0 0 0 0 0 0 -5.5020 1.1584 5.3736 H 0 0 0 0 0 0 -4.5934 1.9380 6.6345 H 0 0 0 0 0 0 -7.4606 2.9545 4.4450 H 0 0 0 0 0 0 -7.4753 5.6972 4.2900 H 0 0 0 0 0 0 -5.0007 6.4357 5.2487 H 0 0 0 0 0 0 2.0065 2.9897 6.7348 H 0 0 0 0 0 0 0.1051 -0.1247 0.0764 H 0 0 0 0 0 0 1.1747 1.2143 0.3298 H 0 0 0 0 0 0 0.3062 1.2321 -1.9982 H 0 0 0 0 0 0 -1.3465 1.2250 -1.4181 H 0 0 0 0 0 0 -0.9402 4.6821 0.1023 H 0 0 0 0 0 0 -2.1430 3.4275 -0.1033 H 0 0 0 0 0 0 0.3939 3.2428 1.6136 H 0 0 0 0 0 0 -1.2501 3.3481 2.1629 H 0 0 0 0 0 0 -1.7900 3.4459 -2.6395 H 0 0 0 0 0 0 -0.6563 4.7716 -2.3643 H 0 0 0 0 0 0 -0.1318 3.3358 -3.2357 H 0 0 0 0 0 0 -0.3270 3.0642 -1.1296 N 0 3 0 0 0 0 0.6392 3.3300 -0.9909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 49 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04619147 > 48.5097 > 4.99819e-05 > 1 > ZINC04619147-3826 $$$$ ZINC04619152 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.7099 0.7490 2.7679 C 0 0 0 0 0 0 -3.5251 1.2151 3.5606 C 0 0 0 0 0 0 -2.1938 1.2078 3.2247 C 0 0 0 0 0 0 -1.4534 1.7186 4.3456 C 0 0 0 0 0 0 -0.0839 1.9214 4.6482 C 0 0 0 0 0 0 0.3367 2.5079 5.8565 C 0 0 0 0 0 0 -0.6349 2.9003 6.8078 C 0 0 0 0 0 0 -2.0013 2.6933 6.5455 C 0 0 0 0 0 0 -2.4043 2.1018 5.3341 C 0 0 0 0 0 0 -3.6597 1.7722 4.8339 N 0 0 0 0 0 0 -4.9165 1.9907 5.5349 C 0 0 0 0 0 0 -5.5491 3.2916 5.1631 C 0 0 0 0 0 0 -6.7564 3.6301 4.6175 C 0 0 0 0 0 0 -6.7668 5.0490 4.5151 C 0 0 0 0 0 0 -5.5642 5.4714 5.0057 C 0 0 0 0 0 0 -4.8079 4.4112 5.3998 O 0 0 0 0 0 0 1.6936 2.6671 6.0199 O 0 0 0 0 0 0 2.1642 3.1518 7.2704 C 0 0 0 0 0 0 -1.5530 0.7076 1.9758 C 0 0 0 0 0 0 -1.8607 -0.3817 1.5003 O 0 0 0 0 0 0 -0.6393 1.5090 1.3713 N 0 0 0 0 0 0 0.1985 1.0066 0.2752 C 0 0 0 0 0 0 -0.2625 1.6073 -1.0628 C 0 0 0 0 0 0 -1.0500 3.6187 0.1523 C 0 0 0 0 0 0 -0.6068 2.9760 1.4817 C 0 0 0 0 0 0 -0.7039 3.7017 -2.2917 C 0 0 0 0 0 0 -5.1658 -0.1252 3.2336 H 0 0 0 0 0 0 -5.4683 1.5292 2.6982 H 0 0 0 0 0 0 -4.4345 0.4686 1.7517 H 0 0 0 0 0 0 0.6743 1.6189 3.9443 H 0 0 0 0 0 0 -0.3581 3.3581 7.7463 H 0 0 0 0 0 0 -2.7385 2.9937 7.2747 H 0 0 0 0 0 0 -5.5948 1.1642 5.3237 H 0 0 0 0 0 0 -4.7372 1.9604 6.6097 H 0 0 0 0 0 0 -7.5403 2.9419 4.3356 H 0 0 0 0 0 0 -7.5582 5.6821 4.1396 H 0 0 0 0 0 0 -5.1090 6.4416 5.1460 H 0 0 0 0 0 0 3.2540 3.1707 7.2628 H 0 0 0 0 0 0 1.8189 4.1691 7.4591 H 0 0 0 0 0 0 1.8524 2.5058 8.0925 H 0 0 0 0 0 0 0.1969 -0.0845 0.2138 H 0 0 0 0 0 0 1.2361 1.2762 0.4786 H 0 0 0 0 0 0 0.4004 1.2715 -1.8625 H 0 0 0 0 0 0 -1.2597 1.2330 -1.3054 H 0 0 0 0 0 0 -0.9349 4.7026 0.2143 H 0 0 0 0 0 0 -2.1143 3.4278 -0.0021 H 0 0 0 0 0 0 0.4069 3.2854 1.7420 H 0 0 0 0 0 0 -1.2429 3.3687 2.2754 H 0 0 0 0 0 0 -1.7361 3.4413 -2.5334 H 0 0 0 0 0 0 -0.6315 4.7899 -2.2512 H 0 0 0 0 0 0 -0.0702 3.3621 -3.1128 H 0 0 0 0 0 0 -0.2811 3.0930 -1.0079 N 0 3 0 0 0 0 0.6782 3.3783 -0.8606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 52 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04619152 > 55.2312 > 0.000103276 > 1 > ZINC04619152-3827 $$$$ ZINC04619209 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.7213 0.9266 2.8083 C 0 0 0 0 0 0 -3.4824 1.3137 3.5599 C 0 0 0 0 0 0 -2.1675 1.2357 3.1725 C 0 0 0 0 0 0 -1.3575 1.6874 4.2698 C 0 0 0 0 0 0 0.0324 1.8105 4.5185 C 0 0 0 0 0 0 0.5160 2.3544 5.7209 C 0 0 0 0 0 0 -0.3796 2.7780 6.7201 C 0 0 0 0 0 0 -1.7640 2.6505 6.5096 C 0 0 0 0 0 0 -2.2464 2.1062 5.3025 C 0 0 0 0 0 0 -3.5379 1.8647 4.8423 N 0 0 0 0 0 0 -4.7579 2.1480 5.5857 C 0 0 0 0 0 0 -5.4273 3.4070 5.1325 C 0 0 0 0 0 0 -6.7168 3.5539 4.6875 C 0 0 0 0 0 0 -7.0429 4.8989 4.3452 C 0 0 0 0 0 0 -5.9966 5.7625 4.5352 C 0 0 0 0 0 0 -4.5870 4.9386 5.1410 S 0 0 0 0 0 0 1.8606 2.4697 5.8960 O 0 0 0 0 0 0 -1.6025 0.7201 1.8937 C 0 0 0 0 0 0 -1.9824 -0.3466 1.4188 O 0 0 0 0 0 0 -0.6720 1.4817 1.2642 N 0 0 0 0 0 0 0.0999 0.9515 0.1333 C 0 0 0 0 0 0 -0.3695 1.5985 -1.1798 C 0 0 0 0 0 0 -1.0052 3.6300 0.0890 C 0 0 0 0 0 0 -0.5562 2.9430 1.3940 C 0 0 0 0 0 0 -0.7302 3.7342 -2.3631 C 0 0 0 0 0 0 -5.2729 0.1526 3.3424 H 0 0 0 0 0 0 -5.3827 1.7831 2.6767 H 0 0 0 0 0 0 -4.4918 0.5337 1.8184 H 0 0 0 0 0 0 0.7470 1.4819 3.7808 H 0 0 0 0 0 0 -0.0199 3.1987 7.6489 H 0 0 0 0 0 0 -2.4524 2.9738 7.2755 H 0 0 0 0 0 0 -5.4343 1.2987 5.4870 H 0 0 0 0 0 0 -4.5269 2.2163 6.6485 H 0 0 0 0 0 0 -7.4352 2.7511 4.6023 H 0 0 0 0 0 0 -8.0227 5.1814 3.9860 H 0 0 0 0 0 0 -5.9717 6.8312 4.3733 H 0 0 0 0 0 0 2.1166 2.7401 6.7666 H 0 0 0 0 0 0 0.0351 -0.1367 0.0558 H 0 0 0 0 0 0 1.1570 1.1595 0.3060 H 0 0 0 0 0 0 0.2474 1.2396 -2.0056 H 0 0 0 0 0 0 -1.3935 1.2843 -1.3946 H 0 0 0 0 0 0 -0.8291 4.7048 0.1628 H 0 0 0 0 0 0 -2.0828 3.4995 -0.0337 H 0 0 0 0 0 0 0.4805 3.1929 1.6260 H 0 0 0 0 0 0 -1.1451 3.3569 2.2129 H 0 0 0 0 0 0 -1.7823 3.5357 -2.5759 H 0 0 0 0 0 0 -0.5956 4.8159 -2.3088 H 0 0 0 0 0 0 -0.1420 3.3735 -3.2087 H 0 0 0 0 0 0 -0.3030 3.0818 -1.1024 N 0 3 0 0 0 0 0.6749 3.3107 -0.9810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 49 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04619209 > 49.7168 > 5.29238e-05 > 1 > ZINC04619209-3828 $$$$ ZINC04619446 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.8196 2.1353 2.3600 C 0 0 0 0 0 0 2.3231 2.2138 0.9475 C 0 0 0 0 0 0 3.5817 2.5074 0.4774 C 0 0 0 0 0 0 3.5315 2.4924 -0.9562 C 0 0 0 0 0 0 4.4603 2.7259 -2.0003 C 0 0 0 0 0 0 4.0968 2.5848 -3.3506 C 0 0 0 0 0 0 2.7854 2.2097 -3.6964 C 0 0 0 0 0 0 1.8387 1.9799 -2.6820 C 0 0 0 0 0 0 2.2062 2.1233 -1.3286 C 0 0 0 0 0 0 1.4882 1.9648 -0.1460 N 0 0 0 0 0 0 0.0839 1.5829 -0.0676 C 0 0 0 0 0 0 -0.0981 0.1741 0.3958 C 0 0 0 0 0 0 -0.8713 -0.4056 1.3633 C 0 0 0 0 0 0 -0.5979 -1.8007 1.3130 C 0 0 0 0 0 0 0.3219 -1.9694 0.3175 C 0 0 0 0 0 0 0.6405 -0.7738 -0.2486 O 0 0 0 0 0 0 5.0338 2.8105 -4.3121 O 0 0 0 0 0 0 4.8285 2.8094 1.2183 C 0 0 0 0 0 0 5.6600 3.6373 0.8477 O 0 0 0 0 0 0 5.0674 2.0059 2.2601 N 0 0 0 0 0 0 6.2219 2.0602 3.1608 C 0 0 1 0 0 0 6.3290 3.0903 3.5074 H 0 0 0 0 0 0 5.9174 1.2002 4.3961 C 0 0 0 0 0 0 7.5388 1.6052 2.4719 C 0 0 0 0 0 0 8.8438 3.6667 1.9948 C 0 0 0 0 0 0 8.6571 1.9103 0.2750 C 0 0 0 0 0 0 1.6676 1.0982 2.6612 H 0 0 0 0 0 0 2.5095 2.5968 3.0655 H 0 0 0 0 0 0 0.8686 2.6567 2.4702 H 0 0 0 0 0 0 5.4687 3.0246 -1.7651 H 0 0 0 0 0 0 2.4938 2.0940 -4.7310 H 0 0 0 0 0 0 0.8353 1.6866 -2.9493 H 0 0 0 0 0 0 -0.3845 1.7082 -1.0430 H 0 0 0 0 0 0 -0.4342 2.2724 0.5984 H 0 0 0 0 0 0 -1.5559 0.1091 2.0220 H 0 0 0 0 0 0 -1.0266 -2.5843 1.9216 H 0 0 0 0 0 0 0.8264 -2.8286 -0.1014 H 0 0 0 0 0 0 4.7003 2.7523 -5.1962 H 0 0 0 0 0 0 4.3422 1.3285 2.4578 H 0 0 0 0 0 0 6.7243 1.2578 5.1283 H 0 0 0 0 0 0 5.0086 1.5351 4.8993 H 0 0 0 0 0 0 5.7840 0.1485 4.1376 H 0 0 0 0 0 0 8.3259 1.4494 3.2125 H 0 0 0 0 0 0 7.3651 0.6266 2.0196 H 0 0 0 0 0 0 9.7881 3.2964 2.3974 H 0 0 0 0 0 0 9.0710 4.4026 1.2216 H 0 0 0 0 0 0 8.3157 4.1917 2.7917 H 0 0 0 0 0 0 7.9752 1.1968 -0.1909 H 0 0 0 0 0 0 8.9204 2.6459 -0.4871 H 0 0 0 0 0 0 9.5655 1.3785 0.5630 H 0 0 0 0 0 0 8.0206 2.5653 1.4417 N 0 3 0 0 0 0 7.1695 3.0129 1.0839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 51 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 51 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04619446 > 21_S_20_24_23_22 > 8.80449 > 7.27581e-05 > 1 > 21_S_20_24_23_22 > 21_S_20_24_23_22 > ZINC04619446-3829 $$$$ ZINC04619449 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.4037 -1.6989 -0.7415 C 0 0 0 0 0 0 -0.3473 -0.6812 -0.4263 C 0 0 0 0 0 0 -0.4404 0.6882 -0.3573 C 0 0 0 0 0 0 0.8562 1.1996 0.0006 C 0 0 0 0 0 0 1.4095 2.4792 0.2608 C 0 0 0 0 0 0 2.7717 2.6591 0.5661 C 0 0 0 0 0 0 3.6212 1.5292 0.6259 C 0 0 0 0 0 0 3.1000 0.2439 0.3931 C 0 0 0 0 0 0 1.7348 0.0816 0.0923 C 0 0 0 0 0 0 0.9721 -1.0530 -0.1602 N 0 0 0 0 0 0 1.4840 -2.4156 -0.1628 C 0 0 0 0 0 0 1.8847 -2.8572 -1.5317 C 0 0 0 0 0 0 2.8362 -2.4319 -2.4172 C 0 0 0 0 0 0 2.7190 -3.2665 -3.5631 C 0 0 0 0 0 0 1.7024 -4.1377 -3.2925 C 0 0 0 0 0 0 1.1794 -3.8969 -2.0592 O 0 0 0 0 0 0 3.1824 3.9537 0.7860 O 0 0 0 0 0 0 4.5398 4.1749 1.1445 C 0 0 0 0 0 0 -1.6345 1.5474 -0.5568 C 0 0 0 0 0 0 -2.7748 1.2118 -0.2370 O 0 0 0 0 0 0 -1.4064 2.6879 -1.2192 N 0 0 0 0 0 0 -2.3550 3.7784 -1.4574 C 0 0 1 0 0 0 -2.8057 4.0428 -0.4987 H 0 0 0 0 0 0 -1.5685 5.0083 -1.9341 C 0 0 0 0 0 0 -3.4689 3.4005 -2.4712 C 0 0 0 0 0 0 -5.5060 3.0121 -1.1004 C 0 0 0 0 0 0 -4.9736 1.4911 -2.9638 C 0 0 0 0 0 0 -1.0612 -2.3968 -1.5063 H 0 0 0 0 0 0 -1.6621 -2.2753 0.1473 H 0 0 0 0 0 0 -2.3174 -1.2383 -1.1134 H 0 0 0 0 0 0 0.7860 3.3583 0.2434 H 0 0 0 0 0 0 4.6728 1.6218 0.8557 H 0 0 0 0 0 0 3.7527 -0.6139 0.4498 H 0 0 0 0 0 0 2.3375 -2.4803 0.5120 H 0 0 0 0 0 0 0.7292 -3.0850 0.2504 H 0 0 0 0 0 0 3.5325 -1.6213 -2.2570 H 0 0 0 0 0 0 3.3071 -3.2376 -4.4693 H 0 0 0 0 0 0 1.2470 -4.9526 -3.8375 H 0 0 0 0 0 0 4.7010 5.2408 1.3055 H 0 0 0 0 0 0 4.7972 3.6598 2.0710 H 0 0 0 0 0 0 5.2186 3.8557 0.3525 H 0 0 0 0 0 0 -0.4420 2.8431 -1.4861 H 0 0 0 0 0 0 -1.0693 4.8285 -2.8877 H 0 0 0 0 0 0 -2.2222 5.8722 -2.0643 H 0 0 0 0 0 0 -0.8035 5.2969 -1.2108 H 0 0 0 0 0 0 -4.0128 4.2907 -2.7939 H 0 0 0 0 0 0 -2.9904 3.0067 -3.3702 H 0 0 0 0 0 0 -6.1582 3.6550 -1.6939 H 0 0 0 0 0 0 -6.1220 2.2360 -0.6429 H 0 0 0 0 0 0 -5.0884 3.6080 -0.2881 H 0 0 0 0 0 0 -4.1656 0.9645 -3.4746 H 0 0 0 0 0 0 -5.6165 0.7332 -2.5130 H 0 0 0 0 0 0 -5.5568 2.0312 -3.7114 H 0 0 0 0 0 0 -4.4371 2.4083 -1.9316 N 0 3 0 0 0 0 -3.8840 1.8270 -1.2918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 54 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 54 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04619449 > 22_S_21_25_24_23 > 15.5404 > 8.71065e-05 > 1 > 22_S_21_25_24_23 > 22_S_21_25_24_23 > ZINC04619449-3830 $$$$ ZINC04620013 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.1729 3.8764 0.3506 C 0 0 0 0 0 0 -1.2661 2.4594 0.3274 O 0 0 0 0 0 0 -0.1042 1.7311 0.2041 C 0 0 0 0 0 0 1.1930 2.2972 0.1500 C 0 0 0 0 0 0 2.3269 1.4706 0.0252 C 0 0 0 0 0 0 2.1868 0.0674 -0.0498 C 0 0 0 0 0 0 0.8949 -0.4968 0.0010 C 0 0 0 0 0 0 -0.2364 0.3313 0.1286 C 0 0 0 0 0 0 3.4070 -0.8324 -0.1713 C 0 0 2 0 0 0 3.0496 -1.8545 -0.3078 H 0 0 0 0 0 0 4.2828 -0.7593 1.0948 C 0 0 0 0 0 0 5.2672 -1.9366 1.2407 C 0 0 0 0 0 0 6.7846 -1.0126 -0.5706 C 0 0 0 0 0 0 5.7657 -1.4735 -1.6302 C 0 0 0 0 0 0 4.3230 -0.3787 -1.6712 S 0 0 0 0 0 0 7.5339 -2.8584 0.9192 C 0 0 0 0 0 0 9.0040 -2.4863 1.2007 C 0 0 0 0 0 0 9.8871 -3.7294 1.3975 C 0 0 0 0 0 0 11.3587 -3.3908 1.6841 C 0 0 0 0 0 0 12.1878 -4.6453 1.8701 C 0 0 0 0 0 0 12.3357 -5.2266 3.1420 C 0 0 0 0 0 0 13.1015 -6.4011 3.2600 C 0 0 0 0 0 0 13.6902 -7.0007 2.2088 N 0 0 0 0 0 0 13.5484 -6.4421 0.9927 C 0 0 0 0 0 0 12.8031 -5.2694 0.7704 C 0 0 0 0 0 0 -2.1737 4.3013 0.4273 H 0 0 0 0 0 0 -0.6009 4.2243 1.2117 H 0 0 0 0 0 0 -0.7210 4.2618 -0.5644 H 0 0 0 0 0 0 1.3424 3.3651 0.1991 H 0 0 0 0 0 0 3.3047 1.9262 -0.0237 H 0 0 0 0 0 0 0.7535 -1.5659 -0.0595 H 0 0 0 0 0 0 -1.2232 -0.1079 0.1651 H 0 0 0 0 0 0 4.7715 0.2109 1.1920 H 0 0 0 0 0 0 3.5998 -0.8170 1.9452 H 0 0 0 0 0 0 4.8659 -2.8324 0.7629 H 0 0 0 0 0 0 5.3322 -2.1819 2.3027 H 0 0 0 0 0 0 7.7891 -1.1667 -0.9655 H 0 0 0 0 0 0 6.7062 0.0686 -0.4419 H 0 0 0 0 0 0 5.4711 -2.5183 -1.5259 H 0 0 0 0 0 0 6.2274 -1.3906 -2.6157 H 0 0 0 0 0 0 7.1842 -3.4689 1.7547 H 0 0 0 0 0 0 7.4567 -3.4937 0.0342 H 0 0 0 0 0 0 9.4207 -1.8927 0.3863 H 0 0 0 0 0 0 9.0651 -1.8660 2.0967 H 0 0 0 0 0 0 9.5000 -4.3332 2.2203 H 0 0 0 0 0 0 9.8393 -4.3614 0.5087 H 0 0 0 0 0 0 11.7844 -2.8049 0.8680 H 0 0 0 0 0 0 11.4439 -2.7756 2.5811 H 0 0 0 0 0 0 11.8847 -4.7915 4.0214 H 0 0 0 0 0 0 13.2384 -6.8731 4.2218 H 0 0 0 0 0 0 14.0367 -6.9463 0.1718 H 0 0 0 0 0 0 12.7225 -4.8683 -0.2289 H 0 0 0 0 0 0 6.6561 -1.6642 0.7680 N 0 3 2 0 0 0 7.0228 -0.9864 1.4233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04620013 > 9_S_15_6_11_10 > 53_R_13_12_16_54 > 22.6635 > 6.92592e-05 > 1 > 9_S_15_6_11_10 > 53_R_13_12_16_54 > 9_S_15_6_11_10 > 53_R_13_12_16_54 > ZINC04620013-3831 $$$$ ZINC04620055 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -6.6817 -0.9495 -3.0080 C 0 0 0 0 0 0 -5.3955 -1.7918 -3.0031 C 0 0 0 0 0 0 -4.0895 -3.3095 -1.5546 C 0 0 0 0 0 0 -4.9781 -4.5605 -1.4680 C 0 0 0 0 0 0 -4.1637 -0.8746 -1.0521 C 0 0 0 0 0 0 -4.1534 -0.8350 0.4979 C 0 0 0 0 0 0 -3.3985 0.3284 1.0087 N 0 0 0 0 0 0 -1.9706 0.3902 1.1127 C 0 0 0 0 0 0 -1.0020 -0.5973 0.8596 C 0 0 0 0 0 0 0.3531 -0.2198 1.0155 C 0 0 0 0 0 0 0.7045 1.1003 1.4024 C 0 0 0 0 0 0 -0.2892 2.0769 1.6493 C 0 0 0 0 0 0 -1.6270 1.6736 1.4994 C 0 0 0 0 0 0 -2.8367 2.4143 1.6596 N 0 0 0 0 0 0 -3.8476 1.5685 1.3386 C 0 0 0 0 0 0 -2.9053 3.8734 1.8556 C 0 0 0 0 0 0 -3.2028 4.5915 0.5352 C 0 0 0 0 0 0 -3.4990 3.9051 -0.4475 O 0 0 0 0 0 0 -3.1424 6.0773 0.5171 C 0 0 0 0 0 0 -2.8945 6.8356 1.6880 C 0 0 0 0 0 0 -2.8496 8.2421 1.6300 C 0 0 0 0 0 0 -3.0512 8.9090 0.4062 C 0 0 0 0 0 0 -3.3033 8.1631 -0.7612 C 0 0 0 0 0 0 -3.3488 6.7571 -0.7055 C 0 0 0 0 0 0 -3.0039 10.4227 0.3463 C 0 0 0 0 0 0 -7.4822 -1.4275 -2.4413 H 0 0 0 0 0 0 -6.5361 0.0550 -2.6110 H 0 0 0 0 0 0 -7.0487 -0.8297 -4.0294 H 0 0 0 0 0 0 -4.6228 -1.3150 -3.6101 H 0 0 0 0 0 0 -5.6240 -2.7328 -3.5066 H 0 0 0 0 0 0 -3.4166 -3.3798 -2.4125 H 0 0 0 0 0 0 -3.4455 -3.3071 -0.6746 H 0 0 0 0 0 0 -5.6300 -4.5398 -0.5935 H 0 0 0 0 0 0 -5.6054 -4.6948 -2.3501 H 0 0 0 0 0 0 -4.3637 -5.4591 -1.3844 H 0 0 0 0 0 0 -4.6268 0.0498 -1.4006 H 0 0 0 0 0 0 -3.1452 -0.8526 -1.4461 H 0 0 0 0 0 0 -3.7022 -1.7373 0.9120 H 0 0 0 0 0 0 -5.1698 -0.7944 0.8904 H 0 0 0 0 0 0 -1.2577 -1.6040 0.5645 H 0 0 0 0 0 0 1.1387 -0.9436 0.8383 H 0 0 0 0 0 0 1.7496 1.3624 1.5115 H 0 0 0 0 0 0 -0.0132 3.0802 1.9427 H 0 0 0 0 0 0 -5.4196 2.8865 1.4815 H 0 0 0 0 0 0 -3.6840 4.1101 2.5804 H 0 0 0 0 0 0 -1.9621 4.2408 2.2592 H 0 0 0 0 0 0 -2.7360 6.3721 2.6499 H 0 0 0 0 0 0 -2.6600 8.8130 2.5291 H 0 0 0 0 0 0 -3.4621 8.6689 -1.7039 H 0 0 0 0 0 0 -3.5424 6.2077 -1.6167 H 0 0 0 0 0 0 -3.9973 10.8395 0.5151 H 0 0 0 0 0 0 -2.3310 10.8247 1.1046 H 0 0 0 0 0 0 -2.6508 10.7650 -0.6271 H 0 0 0 0 0 0 -4.8881 -2.0520 -1.6242 N 0 3 0 0 0 0 -5.7128 -2.2162 -1.0621 H 0 0 0 0 0 0 -5.1483 1.9202 1.3326 N 0 3 0 0 0 0 -5.9057 1.2598 1.2390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 54 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 54 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 56 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 44 56 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC04620055 > 134.016 > 5.93884e-05 > 1 > ZINC04620055-3832 $$$$ ZINC04620110 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.1738 6.9435 -4.7185 C 0 0 0 0 0 0 -1.0703 6.5313 -3.3640 O 0 0 0 0 0 0 -0.8213 7.4809 -2.3961 C 0 0 0 0 0 0 -0.6770 8.8624 -2.6686 C 0 0 0 0 0 0 -0.4230 9.7794 -1.6291 C 0 0 0 0 0 0 -0.2999 9.3249 -0.2932 C 0 0 0 0 0 0 -0.4528 7.9467 -0.0253 C 0 0 0 0 0 0 -0.7077 7.0212 -1.0661 C 0 0 0 0 0 0 -0.8610 5.6667 -0.8643 O 0 0 0 0 0 0 -0.6243 5.1227 0.4278 C 0 0 0 0 0 0 -0.7516 3.6096 0.4535 C 0 0 0 0 0 0 -0.8536 2.9386 1.6908 C 0 0 0 0 0 0 -0.9589 1.5343 1.7312 C 0 0 0 0 0 0 -0.9587 0.7932 0.5339 C 0 0 0 0 0 0 -0.8515 1.4567 -0.7033 C 0 0 0 0 0 0 -0.7461 2.8608 -0.7440 C 0 0 0 0 0 0 -0.0359 10.2964 0.8661 C 0 0 1 0 0 0 -0.9128 10.2834 1.5155 H 0 0 0 0 0 0 -0.5935 12.1283 -0.7454 C 0 0 0 0 0 0 -0.2707 11.2516 -1.9586 C 0 0 0 0 0 0 1.1985 9.9206 1.6749 C 0 0 0 0 0 0 1.1147 9.1051 2.8176 C 0 0 0 0 0 0 2.2968 8.8093 3.5195 C 0 0 0 0 0 0 3.5041 9.3555 3.0552 C 0 0 0 0 0 0 3.4907 10.1752 1.9166 C 0 0 0 0 0 0 2.3558 10.4765 1.2455 N 0 0 0 0 0 0 -0.2489 7.4044 -5.0677 H 0 0 0 0 0 0 -1.3625 6.0713 -5.3446 H 0 0 0 0 0 0 -2.0033 7.6368 -4.8628 H 0 0 0 0 0 0 -0.7583 9.2340 -3.6792 H 0 0 0 0 0 0 -0.3715 7.6017 0.9933 H 0 0 0 0 0 0 -1.3414 5.5366 1.1381 H 0 0 0 0 0 0 0.3804 5.3809 0.7660 H 0 0 0 0 0 0 -0.8526 3.4978 2.6147 H 0 0 0 0 0 0 -1.0395 1.0234 2.6800 H 0 0 0 0 0 0 -1.0398 -0.2842 0.5639 H 0 0 0 0 0 0 -0.8500 0.8887 -1.6226 H 0 0 0 0 0 0 -0.6627 3.3589 -1.6998 H 0 0 0 0 0 0 -1.6575 12.0707 -0.5080 H 0 0 0 0 0 0 -0.3716 13.1732 -0.9675 H 0 0 0 0 0 0 -0.9277 11.5138 -2.7905 H 0 0 0 0 0 0 0.7504 11.4264 -2.3029 H 0 0 0 0 0 0 0.1746 8.6905 3.1554 H 0 0 0 0 0 0 2.2795 8.1754 4.3950 H 0 0 0 0 0 0 4.4345 9.1457 3.5652 H 0 0 0 0 0 0 4.4049 10.6122 1.5426 H 0 0 0 0 0 0 0.1933 11.6857 0.4211 N 0 3 0 0 0 0 1.1888 11.6491 0.2104 H 0 0 0 0 0 0 0.0838 12.2966 1.2145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 47 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 47 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC04620110 > 17_S_47_21_6_18 > -12.3169 > 7.85566e-05 > 1 > 17_S_47_21_6_18 > 17_S_47_21_6_18 > ZINC04620110-3833 $$$$ ZINC04620112 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.4691 6.7351 -4.8946 C 0 0 0 0 0 0 -1.2481 6.6478 -3.5999 C 0 0 0 0 0 0 -2.6222 6.9366 -3.5670 C 0 0 0 0 0 0 -3.3132 6.8414 -2.3478 C 0 0 0 0 0 0 -2.5976 6.4552 -1.2009 C 0 0 0 0 0 0 -1.2274 6.1680 -1.3311 C 0 0 0 0 0 0 -0.5501 6.2931 -2.4980 N 0 0 0 0 0 0 -0.3782 5.7640 -0.1350 C 0 0 1 0 0 0 -0.8147 6.1743 0.7771 H 0 0 0 0 0 0 -0.2846 4.2412 0.0343 C 0 0 0 0 0 0 -1.4683 3.4827 0.1674 C 0 0 0 0 0 0 -1.4234 2.0777 0.3365 C 0 0 0 0 0 0 -0.1748 1.4202 0.3834 C 0 0 0 0 0 0 1.0146 2.1774 0.2573 C 0 0 0 0 0 0 0.9643 3.5754 0.0880 C 0 0 0 0 0 0 2.2578 4.3544 -0.0505 C 0 0 0 0 0 0 2.0732 5.8166 0.3652 C 0 0 0 0 0 0 -0.1975 0.0520 0.5512 O 0 0 0 0 0 0 1.0331 -0.6548 0.5880 C 0 0 0 0 0 0 -2.5446 1.2872 0.4668 O 0 0 0 0 0 0 -3.8303 1.8657 0.2829 C 0 0 0 0 0 0 -4.9472 0.8404 0.3698 C 0 0 0 0 0 0 -6.2833 1.2740 0.5059 C 0 0 0 0 0 0 -7.3316 0.3353 0.5750 C 0 0 0 0 0 0 -7.0493 -1.0424 0.5043 C 0 0 0 0 0 0 -5.7187 -1.4808 0.3628 C 0 0 0 0 0 0 -4.6704 -0.5425 0.2935 C 0 0 0 0 0 0 -1.1016 6.4699 -5.7425 H 0 0 0 0 0 0 -0.1016 7.7497 -5.0480 H 0 0 0 0 0 0 0.3828 6.0547 -4.8895 H 0 0 0 0 0 0 -3.1494 7.2244 -4.4668 H 0 0 0 0 0 0 -4.3708 7.0586 -2.2957 H 0 0 0 0 0 0 -3.1113 6.3711 -0.2531 H 0 0 0 0 0 0 -2.4188 3.9918 0.1367 H 0 0 0 0 0 0 1.9793 1.6933 0.2871 H 0 0 0 0 0 0 3.0354 3.8908 0.5600 H 0 0 0 0 0 0 2.5946 4.2857 -1.0867 H 0 0 0 0 0 0 2.9801 6.3848 0.1532 H 0 0 0 0 0 0 1.8965 5.8857 1.4403 H 0 0 0 0 0 0 0.8314 -1.7180 0.7191 H 0 0 0 0 0 0 1.5888 -0.5383 -0.3433 H 0 0 0 0 0 0 1.6538 -0.3328 1.4251 H 0 0 0 0 0 0 -4.0051 2.6242 1.0473 H 0 0 0 0 0 0 -3.8901 2.3457 -0.6952 H 0 0 0 0 0 0 -6.5102 2.3285 0.5590 H 0 0 0 0 0 0 -8.3534 0.6702 0.6819 H 0 0 0 0 0 0 -7.8528 -1.7633 0.5575 H 0 0 0 0 0 0 -5.5012 -2.5378 0.3070 H 0 0 0 0 0 0 -3.6531 -0.8911 0.1833 H 0 0 0 0 0 0 0.9311 6.4077 -0.3570 N 0 3 0 0 0 0 0.8324 7.3954 -0.1860 H 0 0 0 0 0 0 1.0167 6.2897 -1.3653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 50 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC04620112 > 8_R_50_6_10_9 > -16.2768 > 8.33405e-05 > 1 > 8_R_50_6_10_9 > 8_R_50_6_10_9 > ZINC04620112-3834 $$$$ ZINC04620334 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -3.7466 0.1619 -2.9962 C 0 0 0 0 0 0 -2.2471 0.0787 -3.3069 C 0 0 0 0 0 0 -1.4558 1.1965 -2.6439 C 0 0 0 0 0 0 -1.1231 2.3393 -3.3987 C 0 0 0 0 0 0 -0.3966 3.4009 -2.8174 C 0 0 0 0 0 0 -0.0495 4.6093 -3.6112 C 0 0 0 0 0 0 -0.3912 4.7103 -4.7928 O 0 0 0 0 0 0 0.7170 5.6735 -2.9105 C 0 0 0 0 0 0 1.0310 5.4541 -1.6116 C 0 0 0 0 0 0 0.7105 4.3386 -0.8763 O 0 0 0 0 0 0 0.0091 3.3177 -1.4687 C 0 0 0 0 0 0 -0.3125 2.1708 -0.7063 C 0 0 0 0 0 0 -1.0554 1.1187 -1.2919 C 0 0 0 0 0 0 -1.4130 0.0417 -0.5277 O 0 0 0 0 0 0 0.1376 2.0593 0.7450 C 0 0 0 0 0 0 -1.9521 2.9395 1.7619 C 0 0 0 0 0 0 -3.2044 2.5485 2.5663 C 0 0 0 0 0 0 -2.8260 1.9838 3.9426 C 0 0 0 0 0 0 -1.8375 0.8199 3.7850 C 0 0 0 0 0 0 -0.6092 1.2412 2.9588 C 0 0 0 0 0 0 1.1309 6.9367 -3.5578 C 0 0 0 0 0 0 0.9020 7.2389 -4.8509 N 0 0 0 0 0 0 0.4183 6.6237 -5.4936 H 0 0 0 0 0 0 1.4329 8.4933 -5.0883 C 0 0 0 0 0 0 1.5071 9.3300 -6.2148 C 0 0 0 0 0 0 2.1415 10.5825 -6.0905 C 0 0 0 0 0 0 2.6896 10.9808 -4.8523 C 0 0 0 0 0 0 2.6084 10.1312 -3.7275 C 0 0 0 0 0 0 1.9787 8.8741 -3.8281 C 0 0 0 0 0 0 1.7807 7.8866 -2.8757 N 0 0 0 0 0 0 -3.9454 0.0870 -1.9272 H 0 0 0 0 0 0 -4.1670 1.1049 -3.3482 H 0 0 0 0 0 0 -4.2907 -0.6431 -3.4920 H 0 0 0 0 0 0 -2.1009 0.1275 -4.3874 H 0 0 0 0 0 0 -1.8475 -0.8899 -3.0050 H 0 0 0 0 0 0 -1.4314 2.4067 -4.4341 H 0 0 0 0 0 0 1.5843 6.1663 -1.0152 H 0 0 0 0 0 0 -1.8042 -0.6436 -1.0603 H 0 0 0 0 0 0 0.8466 1.2310 0.7914 H 0 0 0 0 0 0 0.6754 2.9458 1.0828 H 0 0 0 0 0 0 -1.4448 3.7776 2.2436 H 0 0 0 0 0 0 -2.2602 3.2884 0.7749 H 0 0 0 0 0 0 -3.7881 1.8109 2.0123 H 0 0 0 0 0 0 -3.8545 3.4168 2.6888 H 0 0 0 0 0 0 -3.7204 1.6498 4.4720 H 0 0 0 0 0 0 -2.3828 2.7687 4.5585 H 0 0 0 0 0 0 -2.3368 -0.0254 3.3076 H 0 0 0 0 0 0 -1.5221 0.4670 4.7687 H 0 0 0 0 0 0 0.0412 0.3758 2.8188 H 0 0 0 0 0 0 -0.0282 1.9871 3.5050 H 0 0 0 0 0 0 1.0883 9.0250 -7.1621 H 0 0 0 0 0 0 2.2103 11.2424 -6.9458 H 0 0 0 0 0 0 3.1753 11.9436 -4.7657 H 0 0 0 0 0 0 3.0277 10.4356 -2.7815 H 0 0 0 0 0 0 -1.0138 1.7904 1.6384 N 0 3 0 0 0 0 -1.5036 1.0485 1.1431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 55 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04620334 > 32.2311 > 0.000127501 > 1 > ZINC04620334-3835 $$$$ ZINC04620380 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 0.5249 10.6128 -1.1517 C 0 0 0 0 0 0 -0.7814 10.0240 -0.6086 C 0 0 0 0 0 0 -0.6948 8.5200 -0.4304 C 0 0 0 0 0 0 -0.2450 7.9755 0.7886 C 0 0 0 0 0 0 -0.1563 6.5794 0.9494 C 0 0 0 0 0 0 -0.5156 5.7109 -0.1035 C 0 0 0 0 0 0 -0.9622 6.2644 -1.3231 C 0 0 0 0 0 0 -1.0519 7.6597 -1.4873 C 0 0 0 0 0 0 -0.4176 4.2545 0.0651 C 0 0 0 0 0 0 0.7473 3.3909 0.1236 C 0 0 0 0 0 0 0.2281 2.1560 0.2911 N 0 0 0 0 0 0 0.7222 0.9193 0.4138 C 0 0 0 0 0 0 1.9843 0.3307 0.4422 C 0 0 0 0 0 0 2.0310 -1.0736 0.5916 C 0 0 0 0 0 0 0.8603 -1.8535 0.7057 C 0 0 0 0 0 0 -0.4057 -1.2398 0.6742 C 0 0 0 0 0 0 -0.4820 0.1581 0.5279 C 0 0 0 0 0 0 -1.6260 0.9785 0.4777 N 0 0 0 0 0 0 -1.1234 2.1847 0.3194 C 0 0 0 0 0 0 -1.5365 3.4590 0.2077 N 0 0 0 0 0 0 -2.9395 3.8802 0.1849 C 0 0 0 0 0 0 -3.7091 3.5136 1.4741 C 0 0 0 0 0 0 -5.0022 1.4702 0.8424 C 0 0 0 0 0 0 -4.9820 -0.0653 0.9557 C 0 0 0 0 0 0 -5.0572 -0.4243 2.3304 O 0 0 0 0 0 0 -3.9470 0.0476 3.0844 C 0 0 0 0 0 0 -3.9349 1.5866 3.0396 C 0 0 0 0 0 0 1.3577 10.4166 -0.4758 H 0 0 0 0 0 0 0.7756 10.1873 -2.1238 H 0 0 0 0 0 0 0.4439 11.6933 -1.2735 H 0 0 0 0 0 0 -1.6043 10.2622 -1.2841 H 0 0 0 0 0 0 -1.0287 10.4888 0.3469 H 0 0 0 0 0 0 0.0372 8.6300 1.6018 H 0 0 0 0 0 0 0.1889 6.1823 1.8933 H 0 0 0 0 0 0 -1.2377 5.6178 -2.1444 H 0 0 0 0 0 0 -1.3901 8.0696 -2.4291 H 0 0 0 0 0 0 1.8146 3.5661 0.0604 H 0 0 0 0 0 0 2.8956 0.9034 0.3531 H 0 0 0 0 0 0 2.9931 -1.5659 0.6153 H 0 0 0 0 0 0 0.9379 -2.9258 0.8133 H 0 0 0 0 0 0 -1.3016 -1.8354 0.7546 H 0 0 0 0 0 0 -2.9968 4.9599 0.0495 H 0 0 0 0 0 0 -3.4118 3.4474 -0.6976 H 0 0 0 0 0 0 -3.1575 3.9189 2.3243 H 0 0 0 0 0 0 -4.6842 4.0037 1.4881 H 0 0 0 0 0 0 -5.9566 1.8598 1.2009 H 0 0 0 0 0 0 -4.9143 1.7529 -0.2071 H 0 0 0 0 0 0 -4.0843 -0.4873 0.4999 H 0 0 0 0 0 0 -5.8359 -0.4938 0.4297 H 0 0 0 0 0 0 -3.0163 -0.3687 2.6939 H 0 0 0 0 0 0 -4.0429 -0.2997 4.1137 H 0 0 0 0 0 0 -3.0637 1.9536 3.5850 H 0 0 0 0 0 0 -4.8204 1.9873 3.5361 H 0 0 0 0 0 0 -3.8857 2.0474 1.6313 N 0 3 0 0 0 0 -3.0296 1.6344 1.2415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04620380 > 47.9966 > 9.14801e-05 > 1 > ZINC04620380-3836 $$$$ ZINC04621247 3D Structure written by MMmdl. 51 56 0 0 1 0 999 V2000 2.2618 6.1221 -3.0872 C 0 0 0 0 0 0 2.4632 6.9833 -1.9841 C 0 0 0 0 0 0 2.2955 6.4797 -0.6804 C 0 0 0 0 0 0 1.9378 5.1645 -0.4816 C 0 0 0 0 0 0 1.7361 4.3176 -1.5943 C 0 0 0 0 0 0 1.8944 4.7686 -2.8910 C 0 0 0 0 0 0 1.6548 3.7656 -3.7976 N 0 0 0 0 0 0 1.6996 3.8135 -4.8080 H 0 0 0 0 0 0 1.3315 2.6279 -3.0303 C 0 0 0 0 0 0 1.3731 2.9627 -1.6836 C 0 0 0 0 0 0 1.1139 2.1246 -0.4480 C 0 0 1 0 0 0 0.5707 2.7905 0.2239 H 0 0 0 0 0 0 0.1731 0.9067 -0.6637 C 0 0 0 0 0 0 1.8959 -0.7611 -0.2871 C 0 0 0 0 0 0 2.9433 0.3812 -0.3969 C 0 0 0 0 0 0 2.3968 1.6566 0.2864 C 0 0 0 0 0 0 1.9582 1.2642 1.7156 C 0 0 0 0 0 0 0.7782 0.2548 1.6314 C 0 0 0 0 0 0 1.8451 4.9033 0.8403 N 0 0 0 0 0 0 2.1402 6.1120 1.3841 C 0 0 0 0 0 0 2.4470 7.1343 0.5119 O 0 0 0 0 0 0 2.2460 6.4025 2.8406 C 0 0 0 0 0 0 3.6854 6.2617 3.3525 C 0 0 0 0 0 0 3.7720 6.5275 4.7739 N 0 0 0 0 0 0 3.5005 5.6415 5.8102 C 0 0 0 0 0 0 3.7100 6.3308 6.9833 C 0 0 0 0 0 0 4.1061 7.6317 6.6896 N 0 0 0 0 0 0 4.1265 7.6775 5.3656 C 0 0 0 0 0 0 2.3925 6.5074 -4.0883 H 0 0 0 0 0 0 2.7445 8.0152 -2.1368 H 0 0 0 0 0 0 1.1071 1.6993 -3.5357 H 0 0 0 0 0 0 0.1949 0.5572 -1.6963 H 0 0 0 0 0 0 -0.8615 1.1895 -0.4622 H 0 0 0 0 0 0 2.2551 -1.5428 0.3852 H 0 0 0 0 0 0 1.7514 -1.2369 -1.2588 H 0 0 0 0 0 0 3.1693 0.5937 -1.4437 H 0 0 0 0 0 0 3.8877 0.0753 0.0569 H 0 0 0 0 0 0 3.1490 2.4471 0.3222 H 0 0 0 0 0 0 1.6618 2.1496 2.2822 H 0 0 0 0 0 0 2.7991 0.8294 2.2588 H 0 0 0 0 0 0 -0.1463 0.7221 1.9763 H 0 0 0 0 0 0 0.9591 -0.5940 2.2934 H 0 0 0 0 0 0 1.8778 7.4134 3.0189 H 0 0 0 0 0 0 1.5822 5.7263 3.3796 H 0 0 0 0 0 0 4.0608 5.2553 3.1635 H 0 0 0 0 0 0 4.3459 6.9508 2.8236 H 0 0 0 0 0 0 3.1910 4.6208 5.6452 H 0 0 0 0 0 0 3.6076 5.9961 8.0061 H 0 0 0 0 0 0 4.3998 8.5683 4.8176 H 0 0 0 0 0 0 0.6052 -0.2132 0.2234 N 0 3 0 0 0 0 -0.0964 -0.9411 0.1985 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04621247 > 11_S_13_10_16_12 > 99.0652 > 9.43404e-05 > 1 > 11_S_13_10_16_12 > 11_S_13_10_16_12 > ZINC04621247-3837 $$$$ ZINC04627224 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.7018 4.5273 -5.0427 C 0 0 0 0 0 0 1.8612 3.5601 -5.1481 C 0 0 0 0 0 0 3.0044 3.8825 -5.8983 C 0 0 0 0 0 0 4.0571 2.9543 -5.9731 C 0 0 0 0 0 0 3.9250 1.7322 -5.2891 C 0 0 0 0 0 0 2.7410 1.4941 -4.5723 C 0 0 0 0 0 0 1.7296 2.3881 -4.4886 N 0 0 0 0 0 0 2.5270 0.2130 -3.7909 C 0 0 0 0 0 0 2.2990 1.0105 -1.4479 C 0 0 0 0 0 0 1.2826 1.5968 -0.4563 C 0 0 0 0 0 0 0.1588 0.5829 -0.1214 C 0 0 0 0 0 0 -0.4664 -0.0021 -1.4125 C 0 0 0 0 0 0 0.6048 -0.5305 -2.3810 C 0 0 0 0 0 0 -0.8609 1.1346 0.8090 N 0 0 0 0 0 0 -0.9437 0.4316 2.1165 C 0 0 2 0 0 0 -0.9127 -0.6403 1.9152 H 0 0 0 0 0 0 -2.2734 0.6673 2.8278 C 0 0 0 0 0 0 -2.7274 -0.1680 3.8713 C 0 0 0 0 0 0 -3.9524 0.1033 4.5121 C 0 0 0 0 0 0 -4.7344 1.2018 4.1049 C 0 0 0 0 0 0 -4.3016 2.0195 3.0436 C 0 0 0 0 0 0 -3.0796 1.7365 2.4018 C 0 0 0 0 0 0 -2.6573 2.5036 1.3020 N 0 0 0 0 0 0 -1.6705 2.1793 0.4581 C 0 0 0 0 0 0 -1.5482 2.7923 -0.6004 O 0 0 0 0 0 0 0.2882 0.8165 3.0000 C 0 0 0 0 0 0 0.3189 2.3074 3.3880 C 0 0 0 0 0 0 0.4574 -0.0595 4.2527 C 0 0 0 0 0 0 0.1177 4.3505 -4.1389 H 0 0 0 0 0 0 1.0603 5.5566 -5.0148 H 0 0 0 0 0 0 0.0425 4.4184 -5.9039 H 0 0 0 0 0 0 3.0776 4.8289 -6.4169 H 0 0 0 0 0 0 4.9476 3.1768 -6.5438 H 0 0 0 0 0 0 4.7222 1.0031 -5.3342 H 0 0 0 0 0 0 3.4726 -0.2019 -3.4383 H 0 0 0 0 0 0 2.0860 -0.5130 -4.4755 H 0 0 0 0 0 0 3.0249 1.7822 -1.7123 H 0 0 0 0 0 0 2.8571 0.1969 -0.9814 H 0 0 0 0 0 0 0.8779 2.5120 -0.8894 H 0 0 0 0 0 0 1.7952 1.9059 0.4559 H 0 0 0 0 0 0 0.6495 -0.2576 0.3720 H 0 0 0 0 0 0 -1.1617 -0.8041 -1.1577 H 0 0 0 0 0 0 -1.0593 0.7471 -1.9388 H 0 0 0 0 0 0 0.1185 -0.8482 -3.3052 H 0 0 0 0 0 0 1.0963 -1.4101 -1.9613 H 0 0 0 0 0 0 -2.1416 -1.0166 4.1918 H 0 0 0 0 0 0 -4.2931 -0.5309 5.3187 H 0 0 0 0 0 0 -5.6728 1.4093 4.5995 H 0 0 0 0 0 0 -4.9189 2.8469 2.7243 H 0 0 0 0 0 0 -3.2311 3.2844 1.0259 H 0 0 0 0 0 0 1.1874 0.6316 2.4140 H 0 0 0 0 0 0 -0.5488 2.5813 3.9897 H 0 0 0 0 0 0 1.2071 2.5420 3.9756 H 0 0 0 0 0 0 0.3335 2.9579 2.5141 H 0 0 0 0 0 0 0.3873 -1.1210 4.0137 H 0 0 0 0 0 0 1.4323 0.1051 4.7131 H 0 0 0 0 0 0 -0.2895 0.1685 5.0133 H 0 0 0 0 0 0 1.6121 0.5196 -2.6687 N 0 3 0 0 0 0 1.1347 1.3286 -3.0734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 58 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 58 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 58 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04627224 > 15_S_14_17_26_16 > -22.3374 > 9.4717e-05 > 1 > 15_S_14_17_26_16 > 15_S_14_17_26_16 > ZINC04627224-3838 $$$$ ZINC04627297 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -0.8889 1.9561 8.5353 C 0 0 0 0 0 0 -1.7353 2.4430 7.5245 C 0 0 0 0 0 0 -1.4052 2.1724 6.1821 C 0 0 0 0 0 0 -2.2251 2.6409 5.1358 C 0 0 0 0 0 0 -1.8861 2.3649 3.7974 C 0 0 0 0 0 0 -0.7219 1.6168 3.4992 C 0 0 0 0 0 0 0.0828 1.1584 4.5580 C 0 0 0 0 0 0 -0.2341 1.4208 5.9044 C 0 0 0 0 0 0 0.5699 0.9591 6.8836 N 0 0 0 0 0 0 0.2497 1.2207 8.1653 C 0 0 0 0 0 0 -0.3072 1.2961 2.2249 O 0 0 0 0 0 0 -1.0877 1.7330 1.1265 C 0 0 0 0 0 0 -0.3857 1.2314 -0.1419 C 0 0 0 0 0 0 -1.1192 1.6218 -1.4322 C 0 0 0 0 0 0 -1.0484 1.4679 -3.9167 C 0 0 0 0 0 0 -0.1786 1.0150 -5.1003 C 0 0 1 0 0 0 -0.0877 -0.0732 -5.0957 H 0 0 0 0 0 0 -0.7172 1.4799 -6.4666 C 0 0 0 0 0 0 0.1386 0.9894 -7.4889 O 0 0 0 0 0 0 1.4800 1.1956 -7.2602 C 0 0 0 0 0 0 2.3783 1.0834 -8.3452 C 0 0 0 0 0 0 3.7408 1.3122 -8.0986 C 0 0 0 0 0 0 4.2051 1.6346 -6.8411 C 0 0 0 0 0 0 3.3416 1.7430 -5.7400 C 0 0 0 0 0 0 1.9637 1.5070 -5.9518 C 0 0 0 0 0 0 1.1044 1.5906 -4.8779 O 0 0 0 0 0 0 5.5501 1.8054 -6.8824 O 0 0 0 0 0 0 5.9261 1.5836 -8.2190 C 0 0 0 0 0 0 4.7799 1.2709 -8.9693 O 0 0 0 0 0 0 -1.1031 2.1398 9.5792 H 0 0 0 0 0 0 -2.6177 3.0115 7.7788 H 0 0 0 0 0 0 -3.1144 3.2123 5.3580 H 0 0 0 0 0 0 -2.5383 2.7406 3.0237 H 0 0 0 0 0 0 0.9730 0.5875 4.3490 H 0 0 0 0 0 0 0.9213 0.8320 8.9173 H 0 0 0 0 0 0 -1.1557 2.8223 1.1178 H 0 0 0 0 0 0 -2.0968 1.3221 1.1905 H 0 0 0 0 0 0 -0.2916 0.1460 -0.0775 H 0 0 0 0 0 0 0.6308 1.6289 -0.1533 H 0 0 0 0 0 0 -2.1335 1.2180 -1.4171 H 0 0 0 0 0 0 -1.2094 2.7085 -1.4899 H 0 0 0 0 0 0 -2.0363 1.0081 -3.9788 H 0 0 0 0 0 0 -1.1937 2.5488 -3.9671 H 0 0 0 0 0 0 -1.7224 1.0938 -6.6377 H 0 0 0 0 0 0 -0.7732 2.5683 -6.5220 H 0 0 0 0 0 0 2.0313 0.8396 -9.3387 H 0 0 0 0 0 0 3.7327 1.9926 -4.7654 H 0 0 0 0 0 0 6.3951 2.4819 -8.6235 H 0 0 0 0 0 0 6.6355 0.7563 -8.2704 H 0 0 0 0 0 0 -0.4047 1.1203 -2.6273 N 0 3 0 0 0 0 -0.3094 0.1155 -2.5585 H 0 0 0 0 0 0 0.5288 1.5164 -2.6439 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 29 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC04627297 > 16_S_26_18_15_17 > 27.4262 > 0.000108179 > 1 > 16_S_26_18_15_17 > 16_S_26_18_15_17 > ZINC04627297-3839 $$$$ ZINC04627343 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.3193 -6.2073 2.3088 C 0 0 0 0 0 0 2.0050 -6.4088 3.5216 C 0 0 0 0 0 0 2.4948 -5.2939 4.2253 C 0 0 0 0 0 0 1.6492 -3.7998 2.5688 C 0 0 0 0 0 0 1.1396 -4.8920 1.8278 C 0 0 0 0 0 0 1.5209 -2.5120 2.1821 N 0 0 0 0 0 0 0.8498 -2.0208 0.9799 C 0 0 0 0 0 0 0.8925 -0.4799 0.8463 C 0 0 0 0 0 0 0.1621 0.0420 -0.4140 C 0 0 0 0 0 0 -0.5987 2.0848 -1.6406 C 0 0 0 0 0 0 -0.7435 3.6086 -1.4754 C 0 0 1 0 0 0 0.2269 4.0877 -1.6217 H 0 0 0 0 0 0 -1.7808 4.2435 -2.4157 C 0 0 0 0 0 0 -1.8912 5.7489 -2.1352 C 0 0 0 0 0 0 -1.8372 6.0380 -0.6464 C 0 0 0 0 0 0 -2.1754 7.3085 -0.1408 C 0 0 0 0 0 0 -2.1208 7.5092 1.2482 C 0 0 0 0 0 0 -1.7380 6.4403 2.0764 C 0 0 0 0 0 0 -1.4084 5.2208 1.5981 N 0 0 0 0 0 0 -1.4584 5.0395 0.2714 C 0 0 0 0 0 0 -1.1269 3.7664 -0.1180 O 0 0 0 0 0 0 0.9365 -7.0551 1.7562 H 0 0 0 0 0 0 2.1540 -7.4106 3.9094 H 0 0 0 0 0 0 3.0319 -5.3703 5.1654 H 0 0 0 0 0 0 0.6109 -4.7560 0.8957 H 0 0 0 0 0 0 1.9169 -1.8157 2.7971 H 0 0 0 0 0 0 -0.1872 -2.3617 1.0000 H 0 0 0 0 0 0 1.3179 -2.4811 0.1077 H 0 0 0 0 0 0 1.9327 -0.1486 0.8257 H 0 0 0 0 0 0 0.4404 -0.0318 1.7337 H 0 0 0 0 0 0 -0.8761 -0.2966 -0.3972 H 0 0 0 0 0 0 0.6158 -0.3808 -1.3129 H 0 0 0 0 0 0 -0.1301 1.8419 -2.5960 H 0 0 0 0 0 0 -1.5925 1.6325 -1.6462 H 0 0 0 0 0 0 -1.5332 4.0728 -3.4645 H 0 0 0 0 0 0 -2.7530 3.7778 -2.2450 H 0 0 0 0 0 0 -2.8116 6.1513 -2.5620 H 0 0 0 0 0 0 -1.0651 6.2803 -2.6105 H 0 0 0 0 0 0 -2.4740 8.1117 -0.7996 H 0 0 0 0 0 0 -2.3755 8.4684 1.6777 H 0 0 0 0 0 0 -1.6917 6.5663 3.1481 H 0 0 0 0 0 0 2.3006 -4.0483 3.7282 N 0 3 0 0 0 0 2.6820 -3.2837 4.2901 H 0 0 0 0 0 0 0.1848 1.5227 -0.5113 N 0 3 0 0 0 0 1.1358 1.8621 -0.5747 H 0 0 0 0 0 0 -0.2281 1.9288 0.3241 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 42 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 2 42 1 44 1 M END > ZINC04627343 > 11_R_21_10_13_12 > 53.0992 > 6.559e-05 > 1 > 11_R_21_10_13_12 > 11_R_21_10_13_12 > ZINC04627343-3840 $$$$ ZINC04627369 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.0538 1.2098 -1.0615 C 0 0 0 0 0 0 -1.0847 2.1618 -0.9901 C 0 0 0 0 0 0 -0.9576 3.2557 -0.1137 C 0 0 0 0 0 0 0.2268 3.3310 0.6603 C 0 0 0 0 0 0 1.2190 2.4226 0.5965 N 0 0 0 0 0 0 1.0772 1.3849 -0.2483 C 0 0 0 0 0 0 -1.9891 4.1700 -0.0710 O 0 0 0 0 0 0 -1.8708 5.2709 0.8229 C 0 0 0 0 0 0 -3.1305 6.1383 0.7168 C 0 0 0 0 0 0 -4.1924 5.4994 1.4146 O 0 0 0 0 0 0 -5.4315 6.0985 1.4185 C 0 0 0 0 0 0 -5.7268 7.3330 0.7884 C 0 0 0 0 0 0 -7.0291 7.8682 0.8452 C 0 0 0 0 0 0 -8.0492 7.1793 1.5308 C 0 0 0 0 0 0 -7.7616 5.9535 2.1619 C 0 0 0 0 0 0 -6.4596 5.4207 2.1028 C 0 0 0 0 0 0 -9.3933 7.7285 1.5857 C 0 0 0 0 0 0 -10.5281 8.1755 1.6382 C 0 0 0 0 0 0 -11.9043 8.7028 1.7138 C 0 0 1 0 0 0 -12.6118 8.7053 0.3185 C 0 0 0 0 0 0 -14.7790 8.8257 1.4468 C 0 0 0 0 0 0 -14.1682 8.6101 2.8553 C 0 0 0 0 0 0 -12.7950 7.9038 2.7181 C 0 0 0 0 0 0 -13.0949 6.5016 2.1294 C 0 0 0 0 0 0 -13.8552 6.6564 0.7834 C 0 0 0 0 0 0 -11.8556 10.0387 2.1596 O 0 0 0 0 0 0 -0.1261 0.3617 -1.7257 H 0 0 0 0 0 0 -1.9679 2.0559 -1.6025 H 0 0 0 0 0 0 0.4021 4.1382 1.3551 H 0 0 0 0 0 0 1.8893 0.6733 -0.2770 H 0 0 0 0 0 0 -1.7336 4.9374 1.8529 H 0 0 0 0 0 0 -1.0026 5.8694 0.5423 H 0 0 0 0 0 0 -2.9349 7.1092 1.1744 H 0 0 0 0 0 0 -3.3826 6.3016 -0.3321 H 0 0 0 0 0 0 -4.9709 7.8893 0.2553 H 0 0 0 0 0 0 -7.2349 8.8110 0.3592 H 0 0 0 0 0 0 -8.5301 5.4134 2.6952 H 0 0 0 0 0 0 -6.2408 4.4799 2.5873 H 0 0 0 0 0 0 -12.6895 9.7174 -0.0845 H 0 0 0 0 0 0 -12.0409 8.1423 -0.4235 H 0 0 0 0 0 0 -14.8029 9.8908 1.2064 H 0 0 0 0 0 0 -15.8146 8.4816 1.4256 H 0 0 0 0 0 0 -14.8384 8.0099 3.4730 H 0 0 0 0 0 0 -14.0715 9.5647 3.3760 H 0 0 0 0 0 0 -12.3155 7.8177 3.6957 H 0 0 0 0 0 0 -13.6914 5.9164 2.8317 H 0 0 0 0 0 0 -12.1750 5.9322 1.9858 H 0 0 0 0 0 0 -14.8514 6.2157 0.8579 H 0 0 0 0 0 0 -13.3386 6.1116 -0.0092 H 0 0 0 0 0 0 -11.0168 10.1954 2.5771 H 0 0 0 0 0 0 -13.9701 8.0999 0.4251 N 0 3 0 0 0 0 -14.4280 8.1873 -0.4716 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 3 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 51 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04627369 > 19_R_26_20_18_23 > 39.7162 > 0.000120197 > 1 > 19_R_26_20_18_23 > 19_R_26_20_18_23 > ZINC04627369-3841 $$$$ ZINC04627666 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.3394 2.4856 -2.6422 C 0 0 0 0 0 0 -6.3582 2.4173 -1.2085 C 0 0 0 0 0 0 -7.1359 3.5997 -1.8173 C 0 0 0 0 0 0 -8.6304 3.3918 -1.6906 C 0 0 0 0 0 0 -9.3509 4.0177 -0.6469 C 0 0 0 0 0 0 -10.7407 3.8179 -0.5238 C 0 0 0 0 0 0 -11.3976 2.9907 -1.4511 C 0 0 0 0 0 0 -10.6937 2.3474 -2.5122 C 0 0 0 0 0 0 -9.3034 2.5612 -2.6158 C 0 0 0 0 0 0 -11.5376 1.5809 -3.2940 N 0 0 0 0 0 0 -12.7144 1.7816 -2.7060 C 0 0 0 0 0 0 -12.7086 2.5858 -1.6293 N 0 0 0 0 0 0 -13.5260 2.8285 -1.0912 H 0 0 0 0 0 0 -4.1772 1.6891 -0.3086 C 0 0 0 0 0 0 -2.7694 2.2053 0.0992 C 0 0 1 0 0 0 -2.1339 2.2954 -0.7824 H 0 0 0 0 0 0 -2.8936 3.6141 0.7348 C 0 0 0 0 0 0 -1.7393 3.9630 1.6719 C 0 0 0 0 0 0 -1.6551 2.9377 2.8036 C 0 0 0 0 0 0 -1.5427 1.5161 2.2729 C 0 0 0 0 0 0 -2.0306 1.1866 0.9794 C 0 0 0 0 0 0 -1.7845 -0.1086 0.4681 C 0 0 0 0 0 0 -1.1418 -1.0790 1.2526 C 0 0 0 0 0 0 -0.7202 -0.7670 2.5558 C 0 0 0 0 0 0 -0.9085 0.5361 3.0757 C 0 0 0 0 0 0 -0.5009 0.9153 4.3369 O 0 0 0 0 0 0 0.1789 -0.0335 5.1477 C 0 0 0 0 0 0 -2.1614 -0.4233 -0.7941 F 0 0 0 0 0 0 -4.5292 1.4970 -3.0646 H 0 0 0 0 0 0 -4.7819 3.2241 -3.3105 H 0 0 0 0 0 0 -3.2631 2.6545 -2.6707 H 0 0 0 0 0 0 -6.6394 1.4832 -1.6994 H 0 0 0 0 0 0 -6.6816 2.3214 -0.1701 H 0 0 0 0 0 0 -6.8636 4.5359 -1.3271 H 0 0 0 0 0 0 -6.9113 3.7292 -2.8763 H 0 0 0 0 0 0 -8.8538 4.6638 0.0648 H 0 0 0 0 0 0 -11.2965 4.2992 0.2677 H 0 0 0 0 0 0 -8.7926 2.0758 -3.4326 H 0 0 0 0 0 0 -13.6199 1.3198 -3.0780 H 0 0 0 0 0 0 -4.1518 0.6929 -0.7477 H 0 0 0 0 0 0 -4.7577 1.5787 0.6094 H 0 0 0 0 0 0 -2.9863 4.3789 -0.0370 H 0 0 0 0 0 0 -3.8046 3.6696 1.3335 H 0 0 0 0 0 0 -1.8704 4.9632 2.0876 H 0 0 0 0 0 0 -0.7990 3.9780 1.1179 H 0 0 0 0 0 0 -2.5297 3.0003 3.4523 H 0 0 0 0 0 0 -0.7908 3.1750 3.4261 H 0 0 0 0 0 0 -0.9694 -2.0673 0.8518 H 0 0 0 0 0 0 -0.2363 -1.5430 3.1292 H 0 0 0 0 0 0 -0.4524 -0.8950 5.3693 H 0 0 0 0 0 0 1.1031 -0.3723 4.6774 H 0 0 0 0 0 0 0.4453 0.4306 6.0973 H 0 0 0 0 0 0 -4.8807 2.5933 -1.2604 N 0 3 1 0 0 0 -4.6975 3.5312 -0.9313 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04627666 > 15_S_14_21_17_16 > 53_S_14_2_1_54 > 32.7469 > 8.55153e-05 > 1 > 15_S_14_21_17_16 > 53_S_14_2_1_54 > 15_S_14_21_17_16 > 53_S_14_2_1_54 > ZINC04627666-3842 $$$$ ZINC04627827 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.8552 6.7843 4.9662 C 0 0 0 0 0 0 7.6230 7.4165 3.3824 C 0 0 0 0 0 0 6.2357 5.4332 2.9141 C 0 0 0 0 0 0 4.7935 4.9331 2.7095 C 0 0 0 0 0 0 4.7222 3.6834 1.8076 C 0 0 0 0 0 0 3.3508 3.3140 1.4774 N 0 0 0 0 0 0 2.5679 3.9831 0.6206 C 0 0 0 0 0 0 2.8815 5.0847 0.1708 O 0 0 0 0 0 0 1.2835 3.2887 0.2444 C 0 0 0 0 0 0 0.0274 3.9585 0.3479 C 0 0 0 0 0 0 -0.1041 5.2967 0.8113 C 0 0 0 0 0 0 -1.3663 5.9111 0.9044 C 0 0 0 0 0 0 -2.5199 5.1999 0.5405 C 0 0 0 0 0 0 -2.3991 3.8760 0.0866 C 0 0 0 0 0 0 -1.1462 3.2442 -0.0172 C 0 0 0 0 0 0 -1.1122 1.9747 -0.4500 N 0 0 0 0 0 0 0.0675 1.3559 -0.5613 C 0 0 0 0 0 0 1.3019 1.9407 -0.2283 C 0 0 0 0 0 0 2.5150 1.1186 -0.4269 C 0 0 0 0 0 0 2.6629 -0.1263 0.2198 C 0 0 0 0 0 0 3.8336 -0.8730 0.0161 C 0 0 0 0 0 0 4.8187 -0.3587 -0.8414 C 0 0 0 0 0 0 4.6936 0.8252 -1.4676 N 0 0 0 0 0 0 3.5564 1.5219 -1.2921 C 0 0 0 0 0 0 6.4861 6.1385 5.5796 H 0 0 0 0 0 0 5.9019 7.7915 5.3839 H 0 0 0 0 0 0 4.8234 6.4473 5.0701 H 0 0 0 0 0 0 7.8934 7.4957 2.3279 H 0 0 0 0 0 0 7.6262 8.4280 3.7924 H 0 0 0 0 0 0 8.4034 6.8454 3.8888 H 0 0 0 0 0 0 6.8142 4.7112 3.4940 H 0 0 0 0 0 0 6.7138 5.4920 1.9340 H 0 0 0 0 0 0 4.2064 5.7363 2.2626 H 0 0 0 0 0 0 4.3219 4.7034 3.6657 H 0 0 0 0 0 0 5.2026 2.8330 2.2936 H 0 0 0 0 0 0 5.2655 3.8506 0.8744 H 0 0 0 0 0 0 3.0148 2.3958 1.7354 H 0 0 0 0 0 0 0.7511 5.8889 1.0951 H 0 0 0 0 0 0 -1.4524 6.9332 1.2491 H 0 0 0 0 0 0 -3.4936 5.6657 0.6057 H 0 0 0 0 0 0 -3.2819 3.3224 -0.1959 H 0 0 0 0 0 0 0.0221 0.3431 -0.9362 H 0 0 0 0 0 0 1.8908 -0.5033 0.8753 H 0 0 0 0 0 0 3.9725 -1.8307 0.4966 H 0 0 0 0 0 0 5.7329 -0.9055 -1.0200 H 0 0 0 0 0 0 3.4908 2.4574 -1.8284 H 0 0 0 0 0 0 6.2940 6.7783 3.5480 N 0 3 0 0 0 0 5.6428 7.3623 3.0372 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 47 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04627827 > -19.7451 > 9.14621e-05 > 1 > ZINC04627827-3843 $$$$ ZINC04627884 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -0.2661 -3.4730 1.4419 C 0 0 0 0 0 0 -0.0816 -2.6241 2.5497 C 0 0 0 0 0 0 -0.8637 -1.4612 2.6853 C 0 0 0 0 0 0 -1.8263 -1.1340 1.7049 C 0 0 0 0 0 0 -2.0187 -1.9977 0.6041 C 0 0 0 0 0 0 -1.2386 -3.1631 0.4723 C 0 0 0 0 0 0 -2.6642 0.1303 1.8358 C 0 0 0 0 0 0 -1.9123 1.3854 2.1988 C 0 0 0 0 0 0 -2.3387 2.1565 3.1966 N 0 0 0 0 0 0 -1.4227 3.1845 3.2147 C 0 0 0 0 0 0 -1.3373 4.3112 4.0524 C 0 0 0 0 0 0 -0.3022 5.2632 3.8920 C 0 0 0 0 0 0 0.6588 5.0694 2.8676 C 0 0 0 0 0 0 0.5919 3.9483 2.0134 C 0 0 0 0 0 0 -0.4473 3.0158 2.1919 C 0 0 0 0 0 0 -0.8065 1.8369 1.5398 N 0 0 0 0 0 0 -0.0932 1.2391 0.4146 C 0 0 0 0 0 0 -0.8438 1.3358 -0.9400 C 0 0 1 0 0 0 -1.7199 0.6900 -0.8741 H 0 0 0 0 0 0 -1.3562 2.7714 -1.1885 C 0 0 0 0 0 0 -2.0608 2.8827 -2.5411 C 0 0 0 0 0 0 -1.1310 2.4206 -3.6663 C 0 0 0 0 0 0 0.0255 0.8307 -2.1342 C 0 0 1 0 0 0 0.9425 1.4236 -2.1630 H 0 0 0 0 0 0 0.4178 -0.6594 -1.9607 C 0 0 0 0 0 0 1.2269 -1.1950 -3.1479 C 0 0 0 0 0 0 0.4647 -0.9598 -4.4536 C 0 0 0 0 0 0 0.1114 0.5259 -4.6067 C 0 0 0 0 0 0 -0.2293 6.4423 4.7812 N 0 3 0 0 0 0 -1.0849 6.5589 5.6517 O 0 0 0 0 0 0 0.6785 7.2458 4.5974 O 0 5 0 0 0 0 0.3258 -4.3729 1.3491 H 0 0 0 0 0 0 0.6524 -2.8718 3.3040 H 0 0 0 0 0 0 -0.7200 -0.8221 3.5463 H 0 0 0 0 0 0 -2.7753 -1.7816 -0.1358 H 0 0 0 0 0 0 -1.3948 -3.8321 -0.3620 H 0 0 0 0 0 0 -3.4176 -0.0570 2.6028 H 0 0 0 0 0 0 -3.2183 0.3170 0.9169 H 0 0 0 0 0 0 -2.0752 4.4442 4.8298 H 0 0 0 0 0 0 1.4548 5.7936 2.7471 H 0 0 0 0 0 0 1.3366 3.8152 1.2453 H 0 0 0 0 0 0 0.1440 0.2101 0.6746 H 0 0 0 0 0 0 0.8750 1.7325 0.3280 H 0 0 0 0 0 0 -2.0545 3.0764 -0.4069 H 0 0 0 0 0 0 -0.5254 3.4781 -1.1428 H 0 0 0 0 0 0 -2.3671 3.9167 -2.7121 H 0 0 0 0 0 0 -2.9788 2.2923 -2.5360 H 0 0 0 0 0 0 -0.2672 3.0854 -3.7346 H 0 0 0 0 0 0 -1.6594 2.4957 -4.6187 H 0 0 0 0 0 0 1.0161 -0.8041 -1.0606 H 0 0 0 0 0 0 -0.4758 -1.2710 -1.8265 H 0 0 0 0 0 0 1.4284 -2.2598 -3.0157 H 0 0 0 0 0 0 2.2009 -0.7036 -3.1886 H 0 0 0 0 0 0 -0.4398 -1.5706 -4.4740 H 0 0 0 0 0 0 1.0711 -1.2889 -5.2998 H 0 0 0 0 0 0 -0.4563 0.6628 -5.5290 H 0 0 0 0 0 0 1.0244 1.1157 -4.7124 H 0 0 0 0 0 0 -0.6774 1.0227 -3.4456 N 0 3 2 0 0 0 -1.5117 0.4545 -3.4055 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 58 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 58 59 1 0 0 0 M CHG 3 29 1 31 -1 58 1 M END > ZINC04627884 > 18_R_23_17_20_19 > 23_R_58_18_25_24 > 58_R_23_22_28_59 > 79.177 > 8.54462e-05 > 1 > 18_R_23_17_20_19 > 23_R_58_18_25_24 > 58_R_23_22_28_59 > 18_R_23_17_20_19 > 23_R_58_18_25_24 > 58_R_23_22_28_59 > ZINC04627884-3844 $$$$ ZINC04628071 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.7297 -6.1877 1.6704 C 0 0 0 0 0 0 2.0969 -4.8612 1.2182 C 0 0 0 0 0 0 2.6444 -4.3327 -0.1462 C 0 0 1 0 0 0 3.6456 -4.7513 -0.2682 H 0 0 0 0 0 0 1.8129 -4.7651 -1.3991 C 0 0 1 0 0 0 0.4650 -4.0028 -1.4354 C 0 0 0 0 0 0 0.6703 -2.4844 -1.3465 C 0 0 0 0 0 0 1.5160 -2.0929 -0.1122 C 0 0 2 0 0 0 0.9738 -2.3724 0.7935 H 0 0 0 0 0 0 3.8303 -2.3265 0.7827 C 0 0 0 0 0 0 4.2371 -0.9177 0.3478 C 0 0 0 0 0 0 3.0242 -0.0226 0.1848 C 0 0 0 0 0 0 1.7363 -0.5754 -0.0259 C 0 0 0 0 0 0 0.6306 0.2992 -0.1206 C 0 0 0 0 0 0 0.7950 1.7042 -0.0505 C 0 0 0 0 0 0 2.0858 2.2463 0.1306 C 0 0 0 0 0 0 3.1938 1.3745 0.2522 C 0 0 0 0 0 0 2.1838 3.6203 0.1856 O 0 0 0 0 0 0 3.4591 4.2104 0.3880 C 0 0 0 0 0 0 -0.2473 2.6014 -0.1489 O 0 0 0 0 0 0 -1.5698 2.1106 -0.3067 C 0 0 0 0 0 0 2.6572 -4.6624 -2.7083 C 0 0 0 0 0 0 1.8540 -4.6955 -3.9997 C 0 0 0 0 0 0 1.7938 -3.5845 -4.8627 C 0 0 0 0 0 0 1.0373 -3.6975 -6.0439 C 0 0 0 0 0 0 0.3747 -4.9078 -6.3055 C 0 0 0 0 0 0 0.4970 -5.9609 -5.3846 C 0 0 0 0 0 0 1.2167 -5.8562 -4.2466 N 0 0 0 0 0 0 1.4952 -6.1300 -1.2661 O 0 0 0 0 0 0 2.3102 -6.5114 2.6240 H 0 0 0 0 0 0 2.5486 -6.9906 0.9548 H 0 0 0 0 0 0 3.8082 -6.0982 1.8028 H 0 0 0 0 0 0 2.2636 -4.1503 2.0249 H 0 0 0 0 0 0 1.0151 -4.9886 1.1782 H 0 0 0 0 0 0 -0.1660 -4.3163 -0.6025 H 0 0 0 0 0 0 -0.1179 -4.2493 -2.3242 H 0 0 0 0 0 0 -0.3134 -2.0162 -1.3128 H 0 0 0 0 0 0 1.1419 -2.1184 -2.2598 H 0 0 0 0 0 0 4.7112 -2.9704 0.7970 H 0 0 0 0 0 0 3.4417 -2.2949 1.8018 H 0 0 0 0 0 0 4.7845 -0.9422 -0.5960 H 0 0 0 0 0 0 4.9140 -0.4854 1.0877 H 0 0 0 0 0 0 -0.3575 -0.1145 -0.2419 H 0 0 0 0 0 0 4.1874 1.7689 0.4041 H 0 0 0 0 0 0 3.3521 5.2950 0.4100 H 0 0 0 0 0 0 3.8944 3.9041 1.3400 H 0 0 0 0 0 0 4.1462 3.9646 -0.4226 H 0 0 0 0 0 0 -1.6772 1.5411 -1.2306 H 0 0 0 0 0 0 -1.8702 1.4923 0.5402 H 0 0 0 0 0 0 -2.2598 2.9530 -0.3586 H 0 0 0 0 0 0 3.2262 -3.7338 -2.7176 H 0 0 0 0 0 0 3.4072 -5.4554 -2.7467 H 0 0 0 0 0 0 2.3200 -2.6648 -4.6545 H 0 0 0 0 0 0 0.9688 -2.8727 -6.7388 H 0 0 0 0 0 0 -0.2128 -5.0345 -7.2038 H 0 0 0 0 0 0 0.0021 -6.9050 -5.5588 H 0 0 0 0 0 0 1.1787 -6.4493 -2.1115 H 0 0 0 0 0 0 2.8029 -2.8475 -0.1518 N 0 3 1 0 0 0 3.1750 -2.6323 -1.0636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 58 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 58 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 58 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04628071 > 3_S_58_5_2_4 > 5_R_29_3_22_6 > 8_R_58_13_7_9 > 58_R_3_8_10_59 > 37.5326 > 8.65618e-05 > 1 > 3_S_58_5_2_4 > 5_R_29_3_22_6 > 8_R_58_13_7_9 > 58_R_3_8_10_59 > 3_S_58_5_2_4 > 5_R_29_3_22_6 > 8_R_58_13_7_9 > 58_R_3_8_10_59 > ZINC04628071-3845 $$$$ ZINC04628072 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 7.6795 1.6302 1.4902 C 0 0 0 0 0 0 7.3668 0.2017 1.9619 C 0 0 0 0 0 0 6.4401 -0.5875 1.0013 C 0 0 2 0 0 0 6.8238 -0.3992 -0.0046 H 0 0 0 0 0 0 4.9915 -0.0550 1.0197 C 0 0 0 0 0 0 4.0716 -0.7777 0.0023 C 0 0 2 0 0 0 4.4336 -0.5554 -1.0041 H 0 0 0 0 0 0 2.6163 -0.2848 0.0529 C 0 0 0 0 0 0 2.3331 1.0967 0.1560 C 0 0 0 0 0 0 1.0007 1.5747 0.2049 C 0 0 0 0 0 0 -0.0712 0.6590 0.1370 C 0 0 0 0 0 0 0.2048 -0.7224 0.0074 C 0 0 0 0 0 0 1.5315 -1.1928 -0.0443 C 0 0 0 0 0 0 1.7684 -2.6846 -0.1912 C 0 0 0 0 0 0 3.1968 -2.9953 -0.6433 C 0 0 0 0 0 0 5.5415 -2.7706 0.1230 C 0 0 0 0 0 0 6.4615 -2.1328 1.2014 C 0 0 2 0 0 0 6.1936 -2.6073 2.6762 C 0 0 0 0 0 0 4.8542 -3.2918 2.9141 C 0 0 0 0 0 0 3.7359 -2.5531 3.3470 C 0 0 0 0 0 0 2.5021 -3.2116 3.5057 C 0 0 0 0 0 0 2.3325 -4.5051 3.1814 N 0 0 0 0 0 0 3.4042 -5.2334 2.8209 C 0 0 0 0 0 0 4.6789 -4.6629 2.6469 C 0 0 0 0 0 0 7.7671 -2.5363 0.8387 O 0 0 0 0 0 0 -1.3452 1.1825 0.1965 O 0 0 0 0 0 0 -2.4540 0.2986 0.1254 C 0 0 0 0 0 0 0.6706 2.9088 0.3170 O 0 0 0 0 0 0 1.7073 3.8774 0.3607 C 0 0 0 0 0 0 8.3956 2.1059 2.1618 H 0 0 0 0 0 0 8.1226 1.6341 0.4935 H 0 0 0 0 0 0 6.7935 2.2641 1.4700 H 0 0 0 0 0 0 6.9421 0.2558 2.9642 H 0 0 0 0 0 0 8.3184 -0.3220 2.0669 H 0 0 0 0 0 0 5.0234 1.0083 0.7906 H 0 0 0 0 0 0 4.5781 -0.1266 2.0246 H 0 0 0 0 0 0 3.1447 1.8040 0.1892 H 0 0 0 0 0 0 -0.6001 -1.4395 -0.0554 H 0 0 0 0 0 0 1.5527 -3.1658 0.7638 H 0 0 0 0 0 0 1.0569 -3.0987 -0.9083 H 0 0 0 0 0 0 3.3370 -2.7170 -1.6898 H 0 0 0 0 0 0 3.3643 -4.0715 -0.5740 H 0 0 0 0 0 0 5.9281 -2.5544 -0.8758 H 0 0 0 0 0 0 5.5520 -3.8575 0.2113 H 0 0 0 0 0 0 6.9581 -3.3213 2.9876 H 0 0 0 0 0 0 6.2923 -1.7920 3.3911 H 0 0 0 0 0 0 3.8088 -1.5092 3.6215 H 0 0 0 0 0 0 1.6276 -2.6755 3.8445 H 0 0 0 0 0 0 3.2349 -6.2813 2.6214 H 0 0 0 0 0 0 5.5023 -5.2952 2.3421 H 0 0 0 0 0 0 8.0080 -3.3544 1.2535 H 0 0 0 0 0 0 -2.4707 -0.2459 -0.8195 H 0 0 0 0 0 0 -2.4536 -0.4104 0.9543 H 0 0 0 0 0 0 -3.3765 0.8759 0.1878 H 0 0 0 0 0 0 2.3101 3.8587 -0.5481 H 0 0 0 0 0 0 1.2651 4.8706 0.4404 H 0 0 0 0 0 0 2.3515 3.7344 1.2291 H 0 0 0 0 0 0 4.1531 -2.2509 0.2061 N 0 3 1 0 0 0 3.8513 -2.4152 1.1598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 58 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 58 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 58 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04628072 > 3_R_17_5_2_4 > 6_R_58_8_5_7 > 17_S_25_16_3_18 > 58_S_6_16_15_59 > 28.3746 > 9.12695e-05 > 1 > 3_R_17_5_2_4 > 6_R_58_8_5_7 > 17_S_25_16_3_18 > 58_S_6_16_15_59 > 3_R_17_5_2_4 > 6_R_58_8_5_7 > 17_S_25_16_3_18 > 58_S_6_16_15_59 > ZINC04628072-3846 $$$$ ZINC04628107 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.2426 7.6891 3.7614 C 0 0 0 0 0 0 -3.3383 6.5552 2.8510 N 0 0 0 0 0 0 -4.5397 5.9920 2.4485 C 0 0 0 0 0 0 -5.8758 6.3175 2.7434 C 0 0 0 0 0 0 -6.9195 5.5512 2.1951 C 0 0 0 0 0 0 -6.6192 4.4633 1.3555 C 0 0 0 0 0 0 -5.2801 4.1381 1.0634 C 0 0 0 0 0 0 -4.2108 4.8942 1.6035 C 0 0 0 0 0 0 -2.7828 4.8085 1.5203 C 0 0 0 0 0 0 -2.2803 5.8732 2.2361 C 0 0 0 0 0 0 -0.8319 6.2430 2.4320 C 0 0 1 0 0 0 -0.2326 5.7634 1.6600 H 0 0 0 0 0 0 -0.5146 7.7218 2.2422 C 0 0 0 0 0 0 -1.1189 8.4577 1.1996 C 0 0 0 0 0 0 -0.7960 9.8152 1.0395 C 0 0 0 0 0 0 0.1312 10.3953 1.9205 C 0 0 0 0 0 0 0.7274 9.7018 2.9073 N 0 0 0 0 0 0 0.4201 8.4001 3.0547 C 0 0 0 0 0 0 -0.3765 5.6872 3.6413 O 0 0 0 0 0 0 -2.0142 3.7406 0.7942 C 0 0 0 0 0 0 -1.4809 1.3328 0.7502 C 0 0 0 0 0 0 -1.5681 0.0031 1.5190 C 0 0 0 0 0 0 -0.8013 0.0839 2.8447 C 0 0 0 0 0 0 -1.3047 1.2745 3.6701 C 0 0 0 0 0 0 -1.2365 2.5854 2.8663 C 0 0 0 0 0 0 -3.2601 8.6214 3.1956 H 0 0 0 0 0 0 -4.0831 7.6897 4.4561 H 0 0 0 0 0 0 -2.3283 7.6451 4.3512 H 0 0 0 0 0 0 -6.1080 7.1563 3.3833 H 0 0 0 0 0 0 -7.9499 5.8011 2.4136 H 0 0 0 0 0 0 -7.4283 3.8840 0.9291 H 0 0 0 0 0 0 -5.0923 3.3078 0.4009 H 0 0 0 0 0 0 -1.8294 7.9943 0.5307 H 0 0 0 0 0 0 -1.2468 10.4091 0.2573 H 0 0 0 0 0 0 0.4023 11.4368 1.8287 H 0 0 0 0 0 0 0.9358 7.8923 3.8562 H 0 0 0 0 0 0 -0.8262 6.1261 4.3510 H 0 0 0 0 0 0 -1.0008 4.0560 0.5468 H 0 0 0 0 0 0 -2.5002 3.5539 -0.1652 H 0 0 0 0 0 0 -0.4487 1.5168 0.4446 H 0 0 0 0 0 0 -2.0687 1.2525 -0.1662 H 0 0 0 0 0 0 -1.1639 -0.8073 0.9092 H 0 0 0 0 0 0 -2.6113 -0.2554 1.7099 H 0 0 0 0 0 0 -0.9213 -0.8435 3.4082 H 0 0 0 0 0 0 0.2684 0.1882 2.6533 H 0 0 0 0 0 0 -2.3295 1.0894 3.9972 H 0 0 0 0 0 0 -0.7118 1.3684 4.5821 H 0 0 0 0 0 0 -0.1961 2.8616 2.6830 H 0 0 0 0 0 0 -1.6680 3.3764 3.4797 H 0 0 0 0 0 0 -1.9703 2.4735 1.5725 N 0 3 0 0 0 0 -2.9291 2.2651 1.8156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04628107 > 11_R_19_10_13_12 > 1.73643 > 8.52013e-05 > 1 > 11_R_19_10_13_12 > 11_R_19_10_13_12 > ZINC04628107-3847 $$$$ ZINC04628295 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.3014 0.4761 0.7971 C 0 0 0 0 0 0 0.4063 1.1815 1.7881 C 0 0 0 0 0 0 1.6556 1.7562 1.4868 C 0 0 0 0 0 0 2.2054 1.6364 0.1918 C 0 0 0 0 0 0 1.4934 0.9199 -0.7938 C 0 0 0 0 0 0 0.2439 0.3440 -0.4937 C 0 0 0 0 0 0 3.4963 2.2309 -0.1260 C 0 0 0 0 0 0 4.6816 1.6393 -0.4904 C 0 0 0 0 0 0 5.6431 2.6242 -0.7024 N 0 0 0 0 0 0 5.0078 3.7700 -0.4700 C 0 0 0 0 0 0 3.7157 3.6071 -0.1267 N 0 0 0 0 0 0 2.7468 4.6490 0.1833 C 0 0 0 0 0 0 2.7480 5.0263 1.6299 C 0 0 0 0 0 0 1.7515 5.2189 2.5461 C 0 0 0 0 0 0 2.3907 5.5564 3.7708 C 0 0 0 0 0 0 3.7314 5.5469 3.5118 C 0 0 0 0 0 0 3.9668 5.2259 2.2100 O 0 0 0 0 0 0 5.7833 5.3519 -0.6209 S 0 0 0 0 0 0 7.5113 4.8144 -0.7159 C 0 0 0 0 0 0 8.4624 6.0183 -0.7861 C 0 0 0 0 0 0 10.5033 4.9597 0.1707 C 0 0 0 0 0 0 11.9713 4.5878 -0.1122 C 0 0 0 0 0 0 12.6757 5.7579 -0.5019 O 0 0 0 0 0 0 12.1732 6.3348 -1.6984 C 0 0 0 0 0 0 10.7135 6.7667 -1.4641 C 0 0 0 0 0 0 -1.2594 0.0329 1.0280 H 0 0 0 0 0 0 -0.0083 1.2780 2.7814 H 0 0 0 0 0 0 2.1914 2.2876 2.2611 H 0 0 0 0 0 0 1.8983 0.8105 -1.7900 H 0 0 0 0 0 0 -0.2978 -0.2011 -1.2535 H 0 0 0 0 0 0 4.9098 0.5898 -0.6088 H 0 0 0 0 0 0 2.9514 5.5257 -0.4305 H 0 0 0 0 0 0 1.7549 4.3040 -0.1104 H 0 0 0 0 0 0 0.6911 5.1217 2.3593 H 0 0 0 0 0 0 1.9272 5.7771 4.7220 H 0 0 0 0 0 0 4.6101 5.7355 4.1118 H 0 0 0 0 0 0 7.7181 4.1988 0.1601 H 0 0 0 0 0 0 7.6275 4.1826 -1.5976 H 0 0 0 0 0 0 8.1375 6.6543 -1.6121 H 0 0 0 0 0 0 8.3745 6.6246 0.1178 H 0 0 0 0 0 0 10.4584 5.6251 1.0355 H 0 0 0 0 0 0 9.9573 4.0556 0.4420 H 0 0 0 0 0 0 12.0452 3.8234 -0.8878 H 0 0 0 0 0 0 12.4362 4.1760 0.7846 H 0 0 0 0 0 0 12.2513 5.6265 -2.5252 H 0 0 0 0 0 0 12.7856 7.1985 -1.9606 H 0 0 0 0 0 0 10.3068 7.1860 -2.3863 H 0 0 0 0 0 0 10.6861 7.5636 -0.7179 H 0 0 0 0 0 0 9.8796 5.6232 -1.0073 N 0 3 0 0 0 0 9.8730 4.9513 -1.7639 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04628295 > 36.8991 > 6.82974e-05 > 1 > ZINC04628295-3848 $$$$ ZINC04628606 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.6141 6.4040 3.5991 C 0 0 0 0 0 0 0.9217 5.0990 3.2527 C 0 0 0 0 0 0 1.5477 4.2130 2.3491 C 0 0 0 0 0 0 0.9111 3.0027 2.0157 C 0 0 0 0 0 0 -0.2808 2.6190 2.5124 N 0 0 0 0 0 0 -0.8619 3.4964 3.3840 C 0 0 0 0 0 0 -0.3408 4.7604 3.8183 C 0 0 0 0 0 0 -1.2432 5.4178 4.7611 C 0 0 0 0 0 0 -2.3865 4.6707 4.9749 C 0 0 0 0 0 0 -2.4122 3.1509 4.1210 S 0 0 0 0 0 0 -3.5389 4.9384 5.8429 C 0 0 0 0 0 0 -3.3661 5.2432 7.0248 O 0 0 0 0 0 0 -4.9085 4.8393 5.2536 C 0 0 0 0 0 0 -5.1489 5.0609 3.8778 C 0 0 0 0 0 0 -6.4547 4.9702 3.3582 C 0 0 0 0 0 0 -7.5488 4.6686 4.1922 C 0 0 0 0 0 0 -7.3106 4.4583 5.5729 C 0 0 0 0 0 0 -6.0049 4.5484 6.0949 C 0 0 0 0 0 0 -8.7852 4.5997 3.5836 O 0 0 0 0 0 0 -9.9529 4.3539 4.3606 C 0 0 0 0 0 0 -10.3967 5.6418 5.0734 C 0 0 0 0 0 0 -11.0278 3.8624 3.3859 C 0 0 0 0 0 0 -0.9361 6.6681 5.3410 N 0 0 0 0 0 0 1.5634 2.0341 1.0529 C 0 0 0 0 0 0 0.9676 7.2497 3.3622 H 0 0 0 0 0 0 1.8564 6.4333 4.6616 H 0 0 0 0 0 0 2.5417 6.5275 3.0401 H 0 0 0 0 0 0 2.5066 4.4552 1.9131 H 0 0 0 0 0 0 -4.3370 5.3076 3.2085 H 0 0 0 0 0 0 -6.6239 5.1377 2.3044 H 0 0 0 0 0 0 -8.1110 4.2310 6.2590 H 0 0 0 0 0 0 -5.8455 4.3903 7.1527 H 0 0 0 0 0 0 -9.7833 3.5537 5.0814 H 0 0 0 0 0 0 -10.5913 6.4379 4.3544 H 0 0 0 0 0 0 -11.3101 5.4782 5.6454 H 0 0 0 0 0 0 -9.6383 6.0067 5.7650 H 0 0 0 0 0 0 -10.7045 2.9520 2.8806 H 0 0 0 0 0 0 -11.9607 3.6408 3.9044 H 0 0 0 0 0 0 -11.2374 4.6092 2.6197 H 0 0 0 0 0 0 0.0070 7.0252 5.2816 H 0 0 0 0 0 0 -1.4387 6.9597 6.1721 H 0 0 0 0 0 0 2.2562 1.3845 1.5876 H 0 0 0 0 0 0 2.1159 2.5687 0.2802 H 0 0 0 0 0 0 0.8180 1.4080 0.5608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC04628606 > 59.8362 > 0.000115624 > 1 > ZINC04628606-3849 $$$$ ZINC04631993 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -10.3893 -1.4852 4.9685 C 0 0 0 0 0 0 -9.3170 -1.5444 5.8771 C 0 0 0 0 0 0 -8.0625 -1.0131 5.5209 C 0 0 0 0 0 0 -7.8621 -0.4184 4.2587 C 0 0 0 0 0 0 -8.9486 -0.3623 3.3488 C 0 0 0 0 0 0 -10.2038 -0.8938 3.7052 C 0 0 0 0 0 0 -6.6019 0.0727 3.9966 O 0 0 0 0 0 0 -6.3634 0.6786 2.7359 C 0 0 0 0 0 0 -4.8987 1.1400 2.7085 C 0 0 1 0 0 0 -4.2754 0.3473 3.1279 H 0 0 0 0 0 0 -4.4086 1.4841 1.2867 C 0 0 0 0 0 0 -2.8890 3.1358 2.2669 C 0 0 0 0 0 0 -3.4441 2.7594 3.6513 C 0 0 0 0 0 0 -4.7848 2.3204 3.4945 O 0 0 0 0 0 0 -2.4813 2.2915 -0.0362 C 0 0 0 0 0 0 -0.9891 2.4126 0.0054 C 0 0 0 0 0 0 -0.2601 3.5803 0.0007 C 0 0 0 0 0 0 1.0875 3.2679 0.0672 N 0 0 0 0 0 0 1.8472 3.9352 0.0647 H 0 0 0 0 0 0 1.2748 1.9083 0.0853 C 0 0 0 0 0 0 -0.0274 1.3372 0.0337 C 0 0 0 0 0 0 -0.0606 -0.0757 0.0240 C 0 0 0 0 0 0 1.1513 -0.7896 0.0857 C 0 0 0 0 0 0 2.3716 -0.0853 0.1434 C 0 0 0 0 0 0 2.4626 1.2610 0.1484 N 0 0 0 0 0 0 -11.3532 -1.8920 5.2412 H 0 0 0 0 0 0 -9.4569 -1.9969 6.8485 H 0 0 0 0 0 0 -7.2464 -1.0629 6.2268 H 0 0 0 0 0 0 -8.8537 0.0823 2.3707 H 0 0 0 0 0 0 -11.0291 -0.8479 3.0090 H 0 0 0 0 0 0 -7.0332 1.5233 2.5655 H 0 0 0 0 0 0 -6.5339 -0.0581 1.9491 H 0 0 0 0 0 0 -5.0665 2.2314 0.8378 H 0 0 0 0 0 0 -4.4627 0.5945 0.6565 H 0 0 0 0 0 0 -1.8454 3.4360 2.3718 H 0 0 0 0 0 0 -3.4291 4.0017 1.8793 H 0 0 0 0 0 0 -2.8401 1.9848 4.1274 H 0 0 0 0 0 0 -3.4288 3.6261 4.3133 H 0 0 0 0 0 0 -2.9405 3.1988 -0.4342 H 0 0 0 0 0 0 -2.7551 1.4892 -0.7242 H 0 0 0 0 0 0 -0.5822 4.6143 -0.0432 H 0 0 0 0 0 0 -0.9936 -0.6134 -0.0408 H 0 0 0 0 0 0 1.1644 -1.8721 0.0738 H 0 0 0 0 0 0 3.3088 -0.6228 0.1849 H 0 0 0 0 0 0 -3.0142 1.9975 1.3170 N 0 3 2 0 0 0 -2.4305 1.2546 1.6778 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04631993 > 9_R_14_8_11_10 > 45_S_11_12_15_46 > 19.6702 > 9.2923e-05 > 1 > 9_R_14_8_11_10 > 45_S_11_12_15_46 > 9_R_14_8_11_10 > 45_S_11_12_15_46 > ZINC04631993-3850 $$$$ ZINC04632002 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -9.5918 0.2023 9.4047 C 0 0 0 0 0 0 -8.7781 1.3538 9.4030 C 0 0 0 0 0 0 -8.8753 2.2828 8.3473 C 0 0 0 0 0 0 -9.7914 2.0553 7.3007 C 0 0 0 0 0 0 -10.6048 0.9044 7.2974 C 0 0 0 0 0 0 -10.5048 -0.0230 8.3542 C 0 0 0 0 0 0 -9.8902 3.2145 5.9393 S 0 0 0 0 0 0 -9.3953 4.5187 6.4091 O 0 0 0 0 0 0 -11.2237 3.0962 5.3292 O 0 0 0 0 0 0 -8.6979 2.5739 4.7664 C 0 0 0 0 0 0 -9.0820 1.5738 3.8539 C 0 0 0 0 0 0 -8.1401 1.0712 2.9344 C 0 0 0 0 0 0 -6.8178 1.5626 2.9137 C 0 0 0 0 0 0 -6.4386 2.5602 3.8486 C 0 0 0 0 0 0 -7.3769 3.0613 4.7735 C 0 0 0 0 0 0 -5.9708 1.0262 1.9692 O 0 0 0 0 0 0 -4.7215 1.6563 1.7467 C 0 0 0 0 0 0 -4.1018 1.0108 0.4976 C 0 0 0 0 0 0 -2.6972 1.5362 0.1411 C 0 0 2 0 0 0 -2.7085 2.6259 0.2178 H 0 0 0 0 0 0 -2.3121 1.1641 -1.3071 C 0 0 0 0 0 0 -0.8982 1.6540 -1.6581 C 0 0 0 0 0 0 0.1225 1.1351 -0.6347 C 0 0 0 0 0 0 -0.3025 1.4990 0.7980 C 0 0 0 0 0 0 -9.5220 -0.5061 10.2186 H 0 0 0 0 0 0 -8.0866 1.5276 10.2152 H 0 0 0 0 0 0 -8.2633 3.1735 8.3410 H 0 0 0 0 0 0 -11.3079 0.7458 6.4920 H 0 0 0 0 0 0 -11.1334 -0.9023 8.3633 H 0 0 0 0 0 0 -10.0996 1.2088 3.8561 H 0 0 0 0 0 0 -8.4413 0.3104 2.2284 H 0 0 0 0 0 0 -5.4388 2.9633 3.8788 H 0 0 0 0 0 0 -7.0976 3.8295 5.4809 H 0 0 0 0 0 0 -4.0789 1.5147 2.6165 H 0 0 0 0 0 0 -4.8532 2.7280 1.5848 H 0 0 0 0 0 0 -4.7792 1.2085 -0.3358 H 0 0 0 0 0 0 -4.0885 -0.0749 0.6076 H 0 0 0 0 0 0 -3.0266 1.5992 -2.0092 H 0 0 0 0 0 0 -2.3719 0.0836 -1.4520 H 0 0 0 0 0 0 -0.8785 2.7453 -1.6822 H 0 0 0 0 0 0 -0.6245 1.3245 -2.6624 H 0 0 0 0 0 0 0.2277 0.0530 -0.7344 H 0 0 0 0 0 0 1.1079 1.5533 -0.8503 H 0 0 0 0 0 0 0.3949 1.0660 1.5172 H 0 0 0 0 0 0 -0.2651 2.5812 0.9379 H 0 0 0 0 0 0 -1.6732 1.0090 1.0805 N 0 3 0 0 0 0 -1.6681 0.0002 1.0169 H 0 0 0 0 0 0 -1.9190 1.2672 2.0260 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 46 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC04632002 > 19_S_46_18_21_20 > 62.3064 > 9.87595e-05 > 1 > 19_S_46_18_21_20 > 19_S_46_18_21_20 > ZINC04632002-3851 $$$$ ZINC04632031 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.0700 0.6095 0.2622 C 0 0 0 0 0 0 -0.6665 1.4372 1.2918 N 0 0 0 0 0 0 -0.1301 1.8691 2.4445 C 0 0 0 0 0 0 -0.9387 2.6229 3.1878 N 0 0 0 0 0 0 -2.1105 2.6944 2.4656 N 0 0 0 0 0 0 -1.8982 1.9770 1.3577 C 0 0 0 0 0 0 -3.0970 1.7513 0.0773 S 0 0 0 0 0 0 -4.5721 2.3534 0.9548 C 0 0 0 0 0 0 -5.8348 2.2786 0.0764 C 0 0 1 0 0 0 -5.9032 1.2601 -0.3113 H 0 0 0 0 0 0 -7.0958 2.5608 0.9025 C 0 0 0 0 0 0 -8.3591 2.4908 0.0272 C 0 0 1 0 0 0 -8.4709 1.4649 -0.3298 H 0 0 0 0 0 0 -9.6087 2.8107 0.8688 C 0 0 0 0 0 0 -10.8665 3.1021 0.0628 C 0 0 0 0 0 0 -10.8166 3.3027 -1.3381 C 0 0 0 0 0 0 -12.0060 3.5708 -2.0491 C 0 0 0 0 0 0 -13.2365 3.6494 -1.3718 C 0 0 0 0 0 0 -13.2872 3.4611 0.0208 C 0 0 0 0 0 0 -12.1059 3.1897 0.7369 C 0 0 0 0 0 0 -12.1579 3.0156 2.0886 O 0 0 0 0 0 0 -9.5080 3.2221 -2.1015 C 0 0 0 0 0 0 -8.2560 3.4111 -1.2132 C 0 0 2 0 0 0 -8.2467 4.4454 -0.8612 H 0 0 0 0 0 0 -5.7772 3.2669 -1.1043 C 0 0 0 0 0 0 -6.8323 4.0087 -3.1848 C 0 0 0 0 0 0 -0.6563 -0.3013 0.1372 H 0 0 0 0 0 0 0.9497 0.3394 0.5390 H 0 0 0 0 0 0 -0.0488 1.1548 -0.6817 H 0 0 0 0 0 0 0.8781 1.6292 2.7516 H 0 0 0 0 0 0 -4.6986 1.7427 1.8509 H 0 0 0 0 0 0 -4.4042 3.3770 1.2948 H 0 0 0 0 0 0 -7.1754 1.8402 1.7192 H 0 0 0 0 0 0 -7.0188 3.5432 1.3732 H 0 0 0 0 0 0 -9.4311 3.6877 1.4934 H 0 0 0 0 0 0 -9.8079 1.9865 1.5563 H 0 0 0 0 0 0 -11.9886 3.7176 -3.1200 H 0 0 0 0 0 0 -14.1451 3.8554 -1.9198 H 0 0 0 0 0 0 -14.2390 3.5280 0.5280 H 0 0 0 0 0 0 -13.0298 3.0828 2.4496 H 0 0 0 0 0 0 -9.5469 3.9831 -2.8814 H 0 0 0 0 0 0 -9.4833 2.2522 -2.6007 H 0 0 0 0 0 0 -5.6687 4.2891 -0.7353 H 0 0 0 0 0 0 -4.8906 3.0606 -1.7062 H 0 0 0 0 0 0 -5.8660 3.8376 -3.6625 H 0 0 0 0 0 0 -7.5875 3.7792 -3.9368 H 0 0 0 0 0 0 -6.9000 5.0711 -2.9432 H 0 0 0 0 0 0 -6.9848 3.1683 -1.9679 N 0 3 2 0 0 0 -7.0199 2.2079 -2.2821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 48 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04632031 > 9_S_8_25_11_10 > 12_S_23_14_11_13 > 23_S_48_12_22_24 > 48_S_23_25_26_49 > 33.7266 > 5.31927e-05 > 1 > 9_S_8_25_11_10 > 12_S_23_14_11_13 > 23_S_48_12_22_24 > 48_S_23_25_26_49 > 9_S_8_25_11_10 > 12_S_23_14_11_13 > 23_S_48_12_22_24 > 48_S_23_25_26_49 > ZINC04632031-3852 $$$$ ZINC04632950 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.9919 6.6978 -0.1141 C 0 0 0 0 0 0 0.1692 5.8924 -0.2539 O 0 0 0 0 0 0 0.0196 4.5237 -0.2247 C 0 0 0 0 0 0 1.1875 3.7515 -0.3658 C 0 0 0 0 0 0 1.1296 2.3452 -0.3480 C 0 0 0 0 0 0 -0.1017 1.6756 -0.1882 C 0 0 0 0 0 0 -1.2768 2.4493 -0.0461 C 0 0 0 0 0 0 -1.2191 3.8571 -0.0640 C 0 0 0 0 0 0 -0.1058 0.2009 -0.1763 C 0 0 0 0 0 0 -1.1836 -0.5956 -0.0293 C 0 0 0 0 0 0 -1.1873 -2.0704 -0.0197 C 0 0 0 0 0 0 -0.0169 -2.8406 -0.1941 C 0 0 0 0 0 0 -0.0733 -4.2471 -0.1747 C 0 0 0 0 0 0 -1.3012 -4.9280 0.0067 C 0 0 0 0 0 0 -2.4671 -4.1501 0.2081 C 0 0 0 0 0 0 -2.4081 -2.7432 0.1875 C 0 0 0 0 0 0 -1.3218 -6.4644 0.0305 C 0 0 2 0 0 0 -2.6262 -7.1370 -0.5274 C 0 0 0 0 0 0 -3.4704 -7.7498 1.6719 C 0 0 0 0 0 0 -2.3342 -6.9044 2.3127 C 0 0 0 0 0 0 -1.0480 -7.0335 1.4601 C 0 0 0 0 0 0 -0.7645 -8.5565 1.3641 C 0 0 0 0 0 0 -1.8900 -9.2308 0.5355 C 0 0 0 0 0 0 -0.2958 -6.9510 -0.8114 O 0 0 0 0 0 0 -1.7033 6.5153 -0.9207 H 0 0 0 0 0 0 -1.4813 6.5287 0.8460 H 0 0 0 0 0 0 -0.7076 7.7491 -0.1578 H 0 0 0 0 0 0 2.1391 4.2477 -0.4890 H 0 0 0 0 0 0 2.0461 1.7846 -0.4588 H 0 0 0 0 0 0 -2.2415 1.9845 0.0785 H 0 0 0 0 0 0 -2.1421 4.4045 0.0479 H 0 0 0 0 0 0 0.8663 -0.2495 -0.2995 H 0 0 0 0 0 0 -2.1527 -0.1384 0.0938 H 0 0 0 0 0 0 0.9434 -2.3693 -0.3389 H 0 0 0 0 0 0 0.8542 -4.7915 -0.2861 H 0 0 0 0 0 0 -3.4291 -4.5958 0.4009 H 0 0 0 0 0 0 -3.3138 -2.1731 0.3411 H 0 0 0 0 0 0 -3.4699 -6.4531 -0.5853 H 0 0 0 0 0 0 -2.4898 -7.4853 -1.5534 H 0 0 0 0 0 0 -4.3740 -7.1480 1.5574 H 0 0 0 0 0 0 -3.7393 -8.5813 2.3268 H 0 0 0 0 0 0 -2.1478 -7.2395 3.3347 H 0 0 0 0 0 0 -2.6316 -5.8588 2.4014 H 0 0 0 0 0 0 -0.2067 -6.5228 1.9330 H 0 0 0 0 0 0 -0.7126 -8.9912 2.3637 H 0 0 0 0 0 0 0.2106 -8.7535 0.9140 H 0 0 0 0 0 0 -2.2331 -10.1395 1.0334 H 0 0 0 0 0 0 -1.5080 -9.5402 -0.4397 H 0 0 0 0 0 0 -0.1162 -6.2928 -1.4722 H 0 0 0 0 0 0 -3.0244 -8.2780 0.3495 N 0 3 0 0 0 0 -3.7894 -8.7693 -0.0916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 50 1 0 0 0 24 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04632950 > 17_S_24_18_14_21 > 69.7071 > 9.4468e-05 > 1 > 17_S_24_18_14_21 > 17_S_24_18_14_21 > ZINC04632950-3853 $$$$ ZINC04633611 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.2910 -1.3394 -2.2754 C 0 0 0 0 0 0 2.4489 -0.3590 -1.0986 C 0 0 0 0 0 0 1.5677 -0.6325 0.1566 C 0 0 2 0 0 0 0.0485 -0.4261 -0.1613 C 0 0 0 0 0 0 -0.4181 -0.0009 2.1693 C 0 0 0 0 0 0 1.0809 0.0549 2.5698 C 0 0 0 0 0 0 1.9338 0.3649 1.3097 C 0 0 2 0 0 0 2.9975 0.3104 1.5511 H 0 0 0 0 0 0 1.5501 1.8142 0.8963 C 0 0 0 0 0 0 0.0066 1.9398 0.6561 C 0 0 1 0 0 0 -0.5803 2.8831 1.7483 C 0 0 0 0 0 0 -0.3694 2.5088 -0.7693 C 0 0 2 0 0 0 0.1861 1.9968 -1.5512 H 0 0 0 0 0 0 -0.1883 4.0191 -0.9810 C 0 0 0 0 0 0 -1.2516 4.8792 -0.6255 C 0 0 0 0 0 0 -1.1030 6.2640 -0.7877 C 0 0 0 0 0 0 0.0128 6.8179 -1.2803 N 0 0 0 0 0 0 1.0261 6.0272 -1.6718 C 0 0 0 0 0 0 0.9715 4.6076 -1.5591 C 0 0 0 0 0 0 2.0627 3.8443 -2.0411 C 0 0 0 0 0 0 3.2080 4.4512 -2.5836 C 0 0 0 0 0 0 3.2645 5.8601 -2.6629 C 0 0 0 0 0 0 2.1759 6.6269 -2.2135 C 0 0 0 0 0 0 4.2054 3.6028 -3.0043 O 0 0 0 0 0 0 5.3692 4.1695 -3.5915 C 0 0 0 0 0 0 6.3089 3.0306 -3.9899 C 0 0 0 0 0 0 -1.7226 2.1428 -0.9869 O 0 0 0 0 0 0 1.8317 -2.0913 0.6116 C 0 0 0 0 0 0 1.2541 -1.4554 -2.5893 H 0 0 0 0 0 0 2.8511 -0.9827 -3.1412 H 0 0 0 0 0 0 2.6877 -2.3278 -2.0422 H 0 0 0 0 0 0 2.2510 0.6308 -1.4989 H 0 0 0 0 0 0 3.5013 -0.3471 -0.8082 H 0 0 0 0 0 0 -0.4884 -1.3738 -0.0907 H 0 0 0 0 0 0 -0.1096 -0.1194 -1.1938 H 0 0 0 0 0 0 -1.0456 0.5191 2.8935 H 0 0 0 0 0 0 -0.7708 -1.0338 2.1898 H 0 0 0 0 0 0 1.3906 -0.8689 3.0598 H 0 0 0 0 0 0 1.2410 0.8298 3.3216 H 0 0 0 0 0 0 2.1285 2.1344 0.0367 H 0 0 0 0 0 0 1.8726 2.5030 1.6794 H 0 0 0 0 0 0 -0.3296 2.5866 2.7655 H 0 0 0 0 0 0 -0.1851 3.8954 1.6587 H 0 0 0 0 0 0 -1.6668 2.9527 1.6820 H 0 0 0 0 0 0 -2.1760 4.5103 -0.2024 H 0 0 0 0 0 0 -1.8941 6.9442 -0.5048 H 0 0 0 0 0 0 2.0701 2.7718 -2.0387 H 0 0 0 0 0 0 4.1211 6.3750 -3.0720 H 0 0 0 0 0 0 2.2109 7.7035 -2.2885 H 0 0 0 0 0 0 5.1060 4.7535 -4.4751 H 0 0 0 0 0 0 5.8726 4.8288 -2.8825 H 0 0 0 0 0 0 6.5973 2.4386 -3.1212 H 0 0 0 0 0 0 5.8325 2.3638 -4.7087 H 0 0 0 0 0 0 7.2194 3.4187 -4.4471 H 0 0 0 0 0 0 -2.0336 2.6672 -1.7186 H 0 0 0 0 0 0 1.5765 -2.8167 -0.1607 H 0 0 0 0 0 0 2.8831 -2.2435 0.8614 H 0 0 0 0 0 0 1.2467 -2.3876 1.4804 H 0 0 0 0 0 0 -0.5717 0.5507 0.7896 N 0 3 1 0 0 0 -1.5482 0.6502 0.5319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 59 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 59 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 59 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC04633611 > 3_S_4_7_2_28 > 7_R_3_9_6_8 > 10_S_59_12_9_11 > 12_S_27_10_14_13 > 59_R_10_4_5_60 > 35.8079 > 0.000102542 > 1 > 3_S_4_7_2_28 > 7_R_3_9_6_8 > 10_S_59_12_9_11 > 12_S_27_10_14_13 > 59_R_10_4_5_60 > 3_S_4_7_2_28 > 7_R_3_9_6_8 > 10_S_59_12_9_11 > 12_S_27_10_14_13 > 59_R_10_4_5_60 > ZINC04633611-3854 $$$$ ZINC04633619 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.1324 -5.9830 -0.9693 C 0 0 0 0 0 0 2.4755 -5.3152 -0.6627 C 0 0 0 0 0 0 2.2664 -3.9325 -0.4196 O 0 0 0 0 0 0 3.3144 -3.1547 -0.1491 C 0 0 0 0 0 0 4.4844 -3.5065 -0.0200 O 0 0 0 0 0 0 2.8466 -1.9121 0.0075 O 0 0 0 0 0 0 3.7491 -0.8348 0.2317 C 0 0 1 0 0 0 4.7308 -1.1179 -0.1477 H 0 0 0 0 0 0 3.3033 0.4014 -0.5504 C 0 0 0 0 0 0 1.9288 0.5779 -0.8346 C 0 0 0 0 0 0 1.5156 1.7249 -1.5270 C 0 0 0 0 0 0 2.3695 2.6848 -1.9047 N 0 0 0 0 0 0 3.6868 2.5287 -1.6874 C 0 0 0 0 0 0 4.2123 1.3906 -1.0144 C 0 0 0 0 0 0 5.6147 1.2777 -0.8461 C 0 0 0 0 0 0 6.4908 2.2809 -1.2959 C 0 0 0 0 0 0 5.9578 3.4188 -1.9413 C 0 0 0 0 0 0 4.5691 3.5279 -2.1301 C 0 0 0 0 0 0 7.8294 2.0726 -1.0626 O 0 0 0 0 0 0 8.7552 3.0282 -1.5635 C 0 0 0 0 0 0 3.8334 -0.6645 1.7842 C 0 0 1 0 0 0 4.1015 -1.6679 2.1209 H 0 0 0 0 0 0 4.9591 0.2309 2.3749 C 0 0 0 0 0 0 4.4759 0.8254 3.7220 C 0 0 1 0 0 0 5.2954 1.3187 4.2492 H 0 0 0 0 0 0 3.3723 1.8420 3.3679 C 0 0 0 0 0 0 2.2690 1.1333 2.5399 C 0 0 0 0 0 0 2.5896 -0.8771 3.8564 C 0 0 0 0 0 0 3.8167 -0.2698 4.6075 C 0 0 1 0 0 0 3.4498 0.2080 5.5187 H 0 0 0 0 0 0 4.8133 -1.3312 5.0449 C 0 0 0 0 0 0 5.1448 -1.5800 6.3211 C 0 0 0 0 0 0 0.6657 -5.5421 -1.8506 H 0 0 0 0 0 0 1.2654 -7.0478 -1.1628 H 0 0 0 0 0 0 0.4397 -5.8810 -0.1338 H 0 0 0 0 0 0 3.1591 -5.4450 -1.5033 H 0 0 0 0 0 0 2.9369 -5.7810 0.2094 H 0 0 0 0 0 0 1.1829 -0.1596 -0.5721 H 0 0 0 0 0 0 0.4738 1.8850 -1.7670 H 0 0 0 0 0 0 6.0796 0.4278 -0.3741 H 0 0 0 0 0 0 6.5900 4.2151 -2.3057 H 0 0 0 0 0 0 4.1639 4.3916 -2.6359 H 0 0 0 0 0 0 8.6063 4.0068 -1.1052 H 0 0 0 0 0 0 9.7692 2.7058 -1.3269 H 0 0 0 0 0 0 8.6853 3.1224 -2.6482 H 0 0 0 0 0 0 5.8796 -0.3424 2.5010 H 0 0 0 0 0 0 5.2132 1.0554 1.7120 H 0 0 0 0 0 0 2.9501 2.2750 4.2768 H 0 0 0 0 0 0 3.7873 2.6807 2.8052 H 0 0 0 0 0 0 2.2108 1.5877 1.5543 H 0 0 0 0 0 0 1.2928 1.3083 2.9960 H 0 0 0 0 0 0 1.6664 -0.6291 4.3840 H 0 0 0 0 0 0 2.6323 -1.9682 3.8417 H 0 0 0 0 0 0 5.2842 -1.9200 4.2701 H 0 0 0 0 0 0 5.8636 -2.3492 6.5693 H 0 0 0 0 0 0 4.7133 -1.0258 7.1431 H 0 0 0 0 0 0 2.5349 -0.3395 2.4643 N 0 3 2 0 0 0 1.7827 -0.7969 1.9639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 57 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04633619 > 7_S_6_21_9_8 > 21_R_57_7_23_22 > 24_R_29_23_26_25 > 29_S_28_24_31_30 > 57_R_21_28_27_58 > 24.8574 > 5.8163e-05 > 1 > 7_S_6_21_9_8 > 21_R_57_7_23_22 > 24_R_29_23_26_25 > 29_S_28_24_31_30 > 57_R_21_28_27_58 > 7_S_6_21_9_8 > 21_R_57_7_23_22 > 24_R_29_23_26_25 > 29_S_28_24_31_30 > 57_R_21_28_27_58 > ZINC04633619-3855 $$$$ ZINC04634118 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.3336 6.8527 -0.7889 C 0 0 0 0 0 0 -2.6216 5.5759 -0.7767 N 0 0 0 0 0 0 -1.8823 5.1923 0.3143 C 0 0 0 0 0 0 -1.7895 5.9128 1.3056 O 0 0 0 0 0 0 -1.2402 3.9457 0.2345 N 0 0 0 0 0 0 -1.3811 3.2442 -0.8312 C 0 0 0 0 0 0 -2.1725 3.6596 -2.0018 C 0 0 0 0 0 0 -2.7596 4.8099 -1.9274 N 0 0 0 0 0 0 -0.8055 2.0138 -1.0715 O 0 0 0 0 0 0 -0.1426 1.3709 0.0208 C 0 0 0 0 0 0 1.3132 1.8672 0.1536 C 0 0 0 0 0 0 2.1606 1.5053 -1.0776 C 0 0 0 0 0 0 2.1373 -0.0139 -1.3535 C 0 0 0 0 0 0 0.6839 -0.5105 -1.4911 C 0 0 0 0 0 0 -0.1637 -0.1418 -0.2598 C 0 0 0 0 0 0 4.3838 -0.2279 -2.4504 C 0 0 0 0 0 0 5.0789 -0.8361 -3.6775 C 0 0 1 0 0 0 4.8042 -0.2738 -4.5724 H 0 0 0 0 0 0 6.6136 -0.8814 -3.5505 C 0 0 0 0 0 0 7.1559 -1.4368 -4.7402 O 0 0 0 0 0 0 6.5396 -2.5925 -5.1618 C 0 0 0 0 0 0 7.1971 -3.4142 -6.0965 C 0 0 0 0 0 0 6.5972 -4.6109 -6.5331 C 0 0 0 0 0 0 5.3351 -4.9888 -6.0363 C 0 0 0 0 0 0 4.6658 -4.1652 -5.1104 C 0 0 0 0 0 0 5.2549 -2.9601 -4.6794 C 0 0 0 0 0 0 4.5720 -2.1623 -3.7879 O 0 0 0 0 0 0 -2.6360 7.6821 -0.6646 H 0 0 0 0 0 0 -3.8754 7.0117 -1.7224 H 0 0 0 0 0 0 -4.0581 6.8945 0.0257 H 0 0 0 0 0 0 -2.2281 2.9913 -2.8607 H 0 0 0 0 0 0 -0.6778 1.5356 0.9596 H 0 0 0 0 0 0 1.3336 2.9459 0.3168 H 0 0 0 0 0 0 1.7591 1.4287 1.0476 H 0 0 0 0 0 0 3.1786 1.8573 -0.9078 H 0 0 0 0 0 0 1.7824 2.0559 -1.9406 H 0 0 0 0 0 0 2.5865 -0.5320 -0.5030 H 0 0 0 0 0 0 0.6601 -1.5933 -1.6243 H 0 0 0 0 0 0 0.2181 -0.0804 -2.3797 H 0 0 0 0 0 0 0.2084 -0.6756 0.6162 H 0 0 0 0 0 0 -1.1934 -0.4754 -0.3989 H 0 0 0 0 0 0 4.6674 0.8203 -2.3468 H 0 0 0 0 0 0 4.7246 -0.7442 -1.5509 H 0 0 0 0 0 0 7.0205 0.1211 -3.4154 H 0 0 0 0 0 0 6.9236 -1.4769 -2.6901 H 0 0 0 0 0 0 8.1703 -3.1320 -6.4729 H 0 0 0 0 0 0 7.1097 -5.2424 -7.2458 H 0 0 0 0 0 0 4.8809 -5.9118 -6.3694 H 0 0 0 0 0 0 3.6963 -4.4640 -4.7399 H 0 0 0 0 0 0 2.9106 -0.3621 -2.5678 N 0 3 0 0 0 0 2.5727 0.1832 -3.3490 H 0 0 0 0 0 0 2.7385 -1.3387 -2.7792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC04634118 > 17_S_27_19_16_18 > 54.95 > 8.48955e-05 > 1 > 17_S_27_19_16_18 > 17_S_27_19_16_18 > ZINC04634118-3856 $$$$ ZINC04636256 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.0246 3.9705 1.9221 C 0 0 0 0 0 0 6.9017 4.0581 0.6787 C 0 0 0 0 0 0 8.3067 4.1363 0.7806 C 0 0 0 0 0 0 9.0604 4.2349 -0.4085 C 0 0 0 0 0 0 8.3830 4.2438 -1.6387 C 0 0 0 0 0 0 7.0487 4.1559 -1.7381 N 0 0 0 0 0 0 6.3173 4.0717 -0.6125 C 0 0 0 0 0 0 4.8187 3.9638 -0.8323 C 0 0 0 0 0 0 4.3170 2.2177 -0.7577 S 0 0 0 0 0 0 2.6061 2.4388 -1.0641 C 0 0 0 0 0 0 1.8778 1.4365 -1.5755 N 0 0 0 0 0 0 2.2537 0.5382 -1.8274 H 0 0 0 0 0 0 0.5784 1.8945 -1.6925 C 0 0 0 0 0 0 -0.6235 1.3311 -2.1553 C 0 0 0 0 0 0 -1.7956 2.1132 -2.1271 C 0 0 0 0 0 0 -1.7543 3.4376 -1.6409 C 0 0 0 0 0 0 -0.5413 3.9927 -1.1783 C 0 0 0 0 0 0 0.6444 3.2301 -1.1972 C 0 0 0 0 0 0 1.9314 3.5555 -0.8004 N 0 0 0 0 0 0 8.8662 4.1009 2.0406 O 0 0 0 0 0 0 10.2799 4.0316 2.1474 C 0 0 0 0 0 0 10.6048 3.8322 3.6441 C 0 0 1 0 0 0 11.6644 3.5821 3.7285 H 0 0 0 0 0 0 10.3680 5.1567 4.4077 C 0 0 0 0 0 0 10.6334 5.0123 5.9098 C 0 0 0 0 0 0 9.7834 3.8724 6.4764 C 0 0 0 0 0 0 10.0515 2.5662 5.7144 C 0 0 0 0 0 0 9.9468 1.4116 3.5540 C 0 0 0 0 0 0 5.3855 3.0881 1.8791 H 0 0 0 0 0 0 6.5980 3.9133 2.8454 H 0 0 0 0 0 0 5.3838 4.8502 1.9925 H 0 0 0 0 0 0 10.1352 4.3151 -0.4332 H 0 0 0 0 0 0 8.9302 4.3194 -2.5669 H 0 0 0 0 0 0 4.5486 4.3723 -1.8073 H 0 0 0 0 0 0 4.2818 4.5508 -0.0881 H 0 0 0 0 0 0 -0.6565 0.3186 -2.5288 H 0 0 0 0 0 0 -2.7317 1.6999 -2.4803 H 0 0 0 0 0 0 -2.6586 4.0313 -1.6242 H 0 0 0 0 0 0 -0.5103 5.0057 -0.8083 H 0 0 0 0 0 0 10.6759 3.2045 1.5560 H 0 0 0 0 0 0 10.7396 4.9475 1.7712 H 0 0 0 0 0 0 11.0105 5.9423 4.0049 H 0 0 0 0 0 0 9.3440 5.5042 4.2548 H 0 0 0 0 0 0 10.4029 5.9466 6.4253 H 0 0 0 0 0 0 11.6926 4.8173 6.0885 H 0 0 0 0 0 0 8.7251 4.1334 6.4201 H 0 0 0 0 0 0 10.0063 3.7379 7.5365 H 0 0 0 0 0 0 9.4101 1.7819 6.1209 H 0 0 0 0 0 0 11.0813 2.2448 5.8836 H 0 0 0 0 0 0 10.9888 1.0889 3.5203 H 0 0 0 0 0 0 9.3744 0.6343 4.0632 H 0 0 0 0 0 0 9.5650 1.4512 2.5333 H 0 0 0 0 0 0 9.8076 2.7165 4.2524 N 0 3 2 0 0 0 8.8385 2.9902 4.1438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 53 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 53 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04636256 > 22_R_53_21_24_23 > 53_S_22_27_28_54 > -18.0966 > 7.17618e-05 > 1 > 22_R_53_21_24_23 > 53_S_22_27_28_54 > 22_R_53_21_24_23 > 53_S_22_27_28_54 > ZINC04636256-3857 $$$$ ZINC04640061 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 10.5218 8.5683 -1.3619 C 0 0 0 0 0 0 9.8183 7.5306 -2.0875 N 0 0 0 0 0 0 10.2464 6.8561 -3.1706 C 0 0 0 0 0 0 9.3867 5.9447 -3.6245 N 0 0 0 0 0 0 8.3126 6.0496 -2.7579 C 0 0 0 0 0 0 8.5569 7.0131 -1.8206 C 0 0 0 0 0 0 7.6221 7.3663 -0.7191 C 0 0 0 0 0 0 6.2247 6.7715 -1.0257 C 0 0 0 0 0 0 7.0567 5.2383 -2.8251 C 0 0 0 0 0 0 5.0436 4.6147 -1.5099 C 0 0 0 0 0 0 4.7984 4.0566 -0.0976 C 0 0 1 0 0 0 4.5561 4.8644 0.5956 H 0 0 0 0 0 0 3.6514 3.0653 -0.0794 C 0 0 0 0 0 0 3.8587 1.7207 -0.4607 C 0 0 0 0 0 0 2.7875 0.8069 -0.4526 C 0 0 0 0 0 0 1.5006 1.2286 -0.0638 C 0 0 0 0 0 0 0.4253 0.3165 -0.0547 C 0 0 0 0 0 0 -0.8587 0.7433 0.3361 C 0 0 0 0 0 0 -1.0715 2.0815 0.7191 C 0 0 0 0 0 0 -0.0010 2.9970 0.7121 C 0 0 0 0 0 0 1.2870 2.5754 0.3209 C 0 0 0 0 0 0 2.3622 3.4872 0.3115 C 0 0 0 0 0 0 6.0230 3.4895 0.3254 O 0 0 0 0 0 0 9.9940 9.5163 -1.4686 H 0 0 0 0 0 0 10.5832 8.3065 -0.3054 H 0 0 0 0 0 0 11.5335 8.6835 -1.7536 H 0 0 0 0 0 0 11.2079 7.0317 -3.6337 H 0 0 0 0 0 0 8.0065 6.9678 0.2212 H 0 0 0 0 0 0 7.5595 8.4492 -0.5989 H 0 0 0 0 0 0 5.7274 7.3791 -1.7846 H 0 0 0 0 0 0 5.6074 6.8310 -0.1288 H 0 0 0 0 0 0 7.2937 4.1911 -3.0211 H 0 0 0 0 0 0 6.4321 5.5867 -3.6492 H 0 0 0 0 0 0 5.1100 3.7721 -2.2016 H 0 0 0 0 0 0 4.2086 5.2285 -1.8526 H 0 0 0 0 0 0 4.8375 1.3752 -0.7629 H 0 0 0 0 0 0 2.9556 -0.2204 -0.7446 H 0 0 0 0 0 0 0.5769 -0.7133 -0.3450 H 0 0 0 0 0 0 -1.6814 0.0423 0.3434 H 0 0 0 0 0 0 -2.0581 2.4045 1.0200 H 0 0 0 0 0 0 -0.1798 4.0196 1.0104 H 0 0 0 0 0 0 2.1863 4.5107 0.6098 H 0 0 0 0 0 0 5.8496 2.9689 1.1050 H 0 0 0 0 0 0 6.3203 5.3649 -1.5329 N 0 3 2 0 0 0 6.8756 4.8451 -0.8573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 44 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04640061 > 11_R_23_10_13_12 > 44_R_10_9_8_45 > 18.283 > 8.3553e-05 > 1 > 11_R_23_10_13_12 > 44_R_10_9_8_45 > 11_R_23_10_13_12 > 44_R_10_9_8_45 > ZINC04640061-3858 $$$$